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 2nlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTIcEPFGT TTIQGRYVVQ NNRWGSTAPQ cVTATDTGFR VTQADGSAPT DATA SEQUENCE NGAPKSYPSV FNGcHYTNcS PGTDLPVRLD TVSAAPSSIS YGFVDGAVYN DATA SEQUENCE ASYDIWLDPT ARTDGVNQTE IMIWFNRVGP IQPIGSPVGT ASVGGRTWEV DATA SEQUENCE WSGGNGSNDV LSFVAPSAIS GWSFDVMDFV RATVARGLAE NDWYLTSVQA DATA SEQUENCE GFEPWQNGAG LAVNSFSSTV ET 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 D HA 0.000 4.652 4.640 0.020 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 T N 3.588 118.151 114.554 0.014 0.000 2.881 2 T HA 0.304 4.656 4.350 0.003 0.000 0.291 2 T C -1.023 173.681 174.700 0.006 0.000 0.990 2 T CA -0.214 61.890 62.100 0.006 0.000 0.976 2 T CB 2.688 71.558 68.868 0.003 0.000 0.970 2 T HN 0.230 8.482 8.240 0.020 0.000 0.438 3 T N 8.587 123.141 114.554 0.000 0.000 2.806 3 T HA 0.339 4.850 4.350 0.001 -0.160 0.290 3 T C -0.583 174.109 174.700 -0.013 0.000 0.966 3 T CA 0.727 62.825 62.100 -0.004 0.000 1.060 3 T CB 0.768 69.633 68.868 -0.005 0.000 0.927 3 T HN 0.356 8.596 8.240 -0.001 0.000 0.485 4 I N 6.233 126.790 120.570 -0.022 0.000 2.410 4 I HA 0.314 4.469 4.170 -0.025 0.000 0.286 4 I C -1.646 174.447 176.117 -0.041 0.000 1.009 4 I CA -1.016 60.265 61.300 -0.031 0.000 1.111 4 I CB 1.879 39.853 38.000 -0.043 0.000 1.262 4 I HN 0.725 8.922 8.210 -0.021 0.000 0.443 5 c N 4.812 123.388 118.600 -0.039 0.000 3.364 5 c HA 0.456 5.145 4.570 -0.058 -0.153 0.340 5 c C 0.086 174.140 174.090 -0.060 0.000 1.336 5 c CA -1.007 55.292 56.329 -0.050 0.000 1.778 5 c CB 0.681 43.166 42.510 -0.041 0.000 2.398 5 c HN 0.752 8.963 8.230 -0.032 0.000 0.667 6 E N 1.121 121.294 120.200 -0.046 0.000 2.442 6 E HA 0.041 4.361 4.350 -0.050 0.000 0.262 6 E C -0.008 176.536 176.600 -0.093 0.000 1.004 6 E CA -0.612 55.760 56.400 -0.047 0.000 0.928 6 E CB -0.461 29.234 29.700 -0.008 0.000 0.937 6 E HN -0.146 8.193 8.360 -0.034 0.000 0.446 7 P HA -0.138 4.084 4.420 -0.330 0.000 0.216 7 P C -0.606 176.401 177.300 -0.489 0.000 1.150 7 P CA 2.343 65.218 63.100 -0.374 0.000 0.837 7 P CB 0.284 31.700 31.700 -0.474 0.000 0.786 8 F N -5.479 114.470 119.950 -0.001 0.000 2.791 8 F HA 0.198 4.736 4.527 0.017 0.000 0.308 8 F C -0.276 175.527 175.800 0.005 0.000 1.138 8 F CA -0.861 57.143 58.000 0.007 0.000 1.294 8 F CB -1.089 37.909 39.000 -0.003 0.000 0.975 8 F HN -0.250 8.024 8.300 -0.020 0.014 0.512 9 G N -0.074 108.785 108.800 0.098 0.000 2.544 9 G HA2 0.016 4.018 3.960 0.070 0.000 0.242 9 G HA3 0.016 3.990 3.960 0.023 0.000 0.242 9 G C -1.907 173.023 174.900 0.050 0.000 1.247 9 G CA 0.101 45.236 45.100 0.058 0.000 0.840 9 G HN -0.520 7.612 8.290 0.037 0.181 0.578 10 T N -3.261 111.315 114.554 0.036 0.000 2.864 10 T HA 0.865 5.362 4.350 -0.012 -0.155 0.299 10 T C -1.211 173.481 174.700 -0.014 0.000 1.166 10 T CA -1.887 60.220 62.100 0.012 0.000 1.007 10 T CB 3.441 72.340 68.868 0.051 0.000 1.219 10 T HN -0.167 8.094 8.240 0.035 0.000 0.506 11 T N 0.242 114.770 114.554 -0.042 0.000 2.821 11 T HA 0.292 4.625 4.350 -0.028 0.000 0.306 11 T C -1.818 172.844 174.700 -0.063 0.000 1.313 11 T CA -0.914 61.162 62.100 -0.039 0.000 1.012 11 T CB 3.042 71.893 68.868 -0.027 0.000 1.298 11 T HN 0.545 8.747 8.240 -0.063 0.000 0.502 12 T N 5.338 119.861 114.554 -0.050 0.000 2.867 12 T HA 0.826 5.299 4.350 -0.084 -0.174 0.282 12 T C -0.534 174.150 174.700 -0.028 0.000 1.000 12 T CA -0.231 61.834 62.100 -0.059 0.000 1.042 12 T CB 1.132 69.963 68.868 -0.061 0.000 0.973 12 T HN 0.008 8.226 8.240 -0.037 0.000 0.465 13 I N -1.016 119.550 120.570 -0.005 0.000 2.646 13 I HA 0.529 4.708 4.170 0.016 0.000 0.299 13 I C -0.516 175.609 176.117 0.013 0.000 1.036 13 I CA -2.203 59.115 61.300 0.031 0.000 1.074 13 I CB 3.666 41.718 38.000 0.087 0.000 1.258 13 I HN 0.509 8.715 8.210 -0.006 0.000 0.430 14 Q N 4.019 123.824 119.800 0.008 0.000 2.325 14 Q HA -0.419 3.912 4.340 -0.015 0.000 0.346 14 Q C 0.275 176.225 176.000 -0.083 0.000 1.253 14 Q CA 1.021 56.810 55.803 -0.023 0.000 1.050 14 Q CB -2.643 26.098 28.738 0.004 0.000 1.291 14 Q HN 0.747 9.030 8.270 0.021 0.000 0.431 15 G N -3.639 105.114 108.800 -0.078 0.000 2.321 15 G HA2 -0.345 3.567 3.960 -0.080 0.000 0.287 15 G HA3 -0.345 3.566 3.960 -0.082 0.000 0.287 15 G C -1.278 173.523 174.900 -0.166 0.000 1.018 15 G CA 0.518 45.559 45.100 -0.097 0.000 0.855 15 G HN 0.493 8.715 8.290 -0.056 0.034 0.507 16 R N -4.425 115.916 120.500 -0.265 0.000 2.702 16 R HA 0.306 4.437 4.340 -0.350 0.000 0.223 16 R C -2.066 173.897 176.300 -0.562 0.000 0.953 16 R CA 0.482 56.288 56.100 -0.490 0.000 1.068 16 R CB 3.221 33.027 30.300 -0.822 0.000 1.600 16 R HN -0.157 7.846 8.270 -0.221 0.134 0.602 17 Y N -4.651 115.627 120.300 -0.036 0.000 2.570 17 Y HA 0.423 5.021 4.550 -0.101 -0.108 0.345 17 Y C -1.157 174.596 175.900 -0.245 0.000 1.014 17 Y CA -1.635 56.408 58.100 -0.095 0.000 1.063 17 Y CB 3.458 41.937 38.460 0.032 0.000 1.272 17 Y HN -0.317 7.850 8.280 -0.188 0.000 0.477 18 V N 0.427 120.120 119.914 -0.368 0.000 2.435 18 V HA 0.315 4.412 4.120 -0.308 -0.163 0.290 18 V C -0.782 175.035 176.094 -0.461 0.000 1.030 18 V CA -0.824 61.152 62.300 -0.540 0.000 0.881 18 V CB 1.405 32.620 31.823 -1.014 0.000 0.983 18 V HN 0.223 8.112 8.190 -0.502 0.000 0.445 19 V N 8.081 127.847 119.914 -0.247 0.000 2.407 19 V HA 0.350 4.466 4.120 -0.294 -0.172 0.278 19 V C -1.482 174.491 176.094 -0.202 0.000 1.037 19 V CA -1.185 60.970 62.300 -0.242 0.000 0.900 19 V CB 0.961 32.682 31.823 -0.170 0.000 0.983 19 V HN 0.744 8.821 8.190 -0.188 0.000 0.459 20 Q N 5.914 125.585 119.800 -0.214 0.000 2.340 20 Q HA 0.667 5.128 4.340 -0.031 -0.140 0.268 20 Q C -0.815 175.076 176.000 -0.183 0.000 1.031 20 Q CA -2.070 53.690 55.803 -0.071 0.000 0.804 20 Q CB 3.210 32.045 28.738 0.162 0.000 1.286 20 Q HN 0.589 8.671 8.270 -0.314 0.000 0.448 21 N N 4.318 122.951 118.700 -0.111 0.000 2.106 21 N HA -0.291 4.327 4.740 -0.202 0.000 0.188 21 N C 0.066 175.534 175.510 -0.069 0.000 1.029 21 N CA 2.361 55.331 53.050 -0.132 0.000 0.848 21 N CB 0.492 38.915 38.487 -0.108 0.000 1.007 21 N HN -0.039 8.305 8.380 -0.060 0.000 0.423 22 N N -3.185 115.546 118.700 0.052 0.000 2.714 22 N HA -0.377 4.627 4.740 0.440 0.000 0.253 22 N C -1.581 174.010 175.510 0.136 0.000 1.024 22 N CA 0.853 54.050 53.050 0.244 0.000 0.726 22 N CB -1.215 37.461 38.487 0.315 0.000 0.908 22 N HN -0.025 8.403 8.380 0.080 0.000 0.542 23 R N 0.161 120.525 120.500 -0.228 0.000 4.496 23 R HA 0.102 4.318 4.340 -0.207 0.000 0.211 23 R C 0.437 176.553 176.300 -0.307 0.000 1.738 23 R CA -1.501 54.426 56.100 -0.289 0.000 1.528 23 R CB -0.746 29.360 30.300 -0.325 0.000 1.414 23 R HN -0.017 8.006 8.270 -0.412 0.000 0.812 24 W N 0.718 121.946 121.300 -0.121 0.000 2.905 24 W HA 0.116 4.839 4.660 0.104 0.000 0.251 24 W C -0.767 175.760 176.519 0.013 0.000 1.305 24 W CA 0.029 57.412 57.345 0.063 0.000 1.465 24 W CB -0.284 29.317 29.460 0.235 0.000 1.122 24 W HN -0.122 8.079 8.180 0.108 0.044 0.659 25 G N -1.093 107.377 108.800 -0.550 0.000 3.863 25 G HA2 0.077 3.820 3.960 -0.363 0.000 0.290 25 G HA3 0.077 3.584 3.960 -1.054 -0.178 0.290 25 G C -2.009 172.662 174.900 -0.382 0.000 1.018 25 G CA -0.373 44.354 45.100 -0.622 0.000 0.824 25 G HN -0.340 7.500 8.290 -0.654 0.058 0.507 26 S N -0.195 115.346 115.700 -0.264 0.000 2.543 26 S HA 0.287 4.653 4.470 -0.173 0.000 0.271 26 S C -0.303 174.213 174.600 -0.141 0.000 1.148 26 S CA -1.038 57.044 58.200 -0.197 0.000 0.914 26 S CB 1.477 64.545 63.200 -0.220 0.000 1.096 26 S HN -0.797 7.368 8.310 -0.242 0.000 0.471 27 T N 3.287 117.782 114.554 -0.099 0.000 3.107 27 T HA 0.011 4.314 4.350 -0.078 0.000 0.249 27 T C -0.248 174.408 174.700 -0.073 0.000 1.096 27 T CA -0.430 61.625 62.100 -0.075 0.000 1.012 27 T CB -0.007 68.832 68.868 -0.048 0.000 0.977 27 T HN 0.343 8.527 8.240 -0.093 0.000 0.527 28 A N 3.865 126.634 122.820 -0.085 0.000 2.306 28 A HA 0.417 4.701 4.320 -0.061 0.000 0.330 28 A C -2.651 174.882 177.584 -0.085 0.000 1.146 28 A CA -2.104 49.889 52.037 -0.073 0.000 0.827 28 A CB -0.092 18.869 19.000 -0.065 0.000 1.178 28 A HN -0.683 7.337 8.150 -0.099 0.070 0.490 29 P HA -0.041 4.331 4.420 -0.080 0.000 0.267 29 P C -2.100 175.151 177.300 -0.082 0.000 1.200 29 P CA 0.343 63.398 63.100 -0.074 0.000 0.772 29 P CB 0.734 32.401 31.700 -0.056 0.000 0.855 30 Q N 0.125 119.871 119.800 -0.090 0.000 2.309 30 Q HA 0.437 4.915 4.340 -0.078 -0.184 0.273 30 Q C -1.837 174.116 176.000 -0.078 0.000 1.040 30 Q CA -0.876 54.873 55.803 -0.089 0.000 0.834 30 Q CB 3.901 32.572 28.738 -0.112 0.000 1.345 30 Q HN -0.047 8.168 8.270 -0.093 0.000 0.414 31 c N 4.186 122.750 118.600 -0.060 0.000 2.626 31 c HA 0.883 5.610 4.570 -0.056 -0.190 0.310 31 c C -1.407 172.665 174.090 -0.030 0.000 1.191 31 c CA -1.651 54.650 56.329 -0.047 0.000 1.517 31 c CB 3.498 45.987 42.510 -0.035 0.000 2.102 31 c HN 0.441 8.532 8.230 -0.056 0.105 0.479 32 V N -2.187 117.710 119.914 -0.029 0.000 2.823 32 V HA 0.956 5.268 4.120 0.064 -0.154 0.312 32 V C -1.535 174.576 176.094 0.027 0.000 1.072 32 V CA -2.668 59.643 62.300 0.018 0.000 0.937 32 V CB 2.953 34.742 31.823 -0.058 0.000 1.013 32 V HN 0.719 8.882 8.190 -0.045 0.000 0.430 33 T N 6.910 121.512 114.554 0.079 0.000 2.788 33 T HA 0.431 4.984 4.350 0.037 -0.181 0.296 33 T C -1.070 173.697 174.700 0.112 0.000 1.009 33 T CA -0.605 61.533 62.100 0.062 0.000 0.949 33 T CB 0.808 69.701 68.868 0.041 0.000 0.946 33 T HN 0.460 8.771 8.240 0.119 0.000 0.453 34 A N 8.801 131.670 122.820 0.082 0.000 2.401 34 A HA 0.373 4.934 4.320 0.174 -0.136 0.259 34 A C -0.585 177.043 177.584 0.073 0.000 1.103 34 A CA -0.848 51.249 52.037 0.101 0.000 0.789 34 A CB 1.033 20.061 19.000 0.047 0.000 1.035 34 A HN 0.656 8.835 8.150 0.048 0.000 0.491 35 T N -0.467 114.134 114.554 0.079 0.000 2.919 35 T HA 0.412 4.921 4.350 0.039 -0.136 0.282 35 T C -0.228 174.504 174.700 0.054 0.000 1.020 35 T CA -2.787 59.343 62.100 0.050 0.000 0.994 35 T CB 2.080 70.969 68.868 0.034 0.000 1.180 35 T HN 0.010 8.208 8.240 0.107 0.106 0.566 36 D N -0.447 119.978 120.400 0.042 0.000 2.310 36 D HA -0.007 4.661 4.640 0.047 0.000 0.212 36 D C 0.569 176.915 176.300 0.076 0.000 0.965 36 D CA 2.838 56.867 54.000 0.049 0.000 0.879 36 D CB 0.028 40.849 40.800 0.035 0.000 0.921 36 D HN 0.288 8.678 8.370 0.033 0.000 0.510 37 T N -7.977 106.619 114.554 0.071 0.000 3.058 37 T HA 0.369 4.970 4.350 0.131 -0.173 0.278 37 T C -0.221 174.525 174.700 0.076 0.000 0.974 37 T CA -0.166 61.987 62.100 0.088 0.000 0.893 37 T CB 2.608 71.509 68.868 0.054 0.000 1.138 37 T HN -0.534 7.691 8.240 0.054 0.048 0.529 38 G N 1.284 110.123 108.800 0.065 0.000 2.565 38 G HA2 0.449 4.455 3.960 0.076 0.000 0.142 38 G HA3 0.449 4.583 3.960 -0.063 -0.212 0.142 38 G C -3.364 171.626 174.900 0.150 0.000 1.181 38 G CA 0.999 46.124 45.100 0.042 0.000 1.066 38 G HN -0.398 7.935 8.290 0.072 0.000 0.530 39 F N -4.481 115.451 119.950 -0.030 0.000 2.741 39 F HA 0.837 5.497 4.527 -0.018 -0.144 0.311 39 F C -3.037 172.769 175.800 0.009 0.000 1.149 39 F CA -1.349 56.641 58.000 -0.017 0.000 0.930 39 F CB 3.187 42.167 39.000 -0.033 0.000 1.312 39 F HN -0.038 8.059 8.300 -0.339 0.000 0.450 40 R N -0.023 120.553 120.500 0.126 0.000 2.562 40 R HA 0.494 4.913 4.340 -0.079 -0.127 0.298 40 R C -1.189 175.208 176.300 0.162 0.000 0.961 40 R CA -2.015 54.109 56.100 0.039 0.000 0.881 40 R CB 4.070 34.371 30.300 0.003 0.000 1.159 40 R HN 0.281 8.678 8.270 0.213 0.000 0.450 41 V N 7.745 127.706 119.914 0.079 0.000 2.405 41 V HA 0.073 4.255 4.120 0.103 0.000 0.264 41 V C 0.229 176.309 176.094 -0.024 0.000 1.048 41 V CA 0.274 62.601 62.300 0.044 0.000 0.966 41 V CB -1.145 30.649 31.823 -0.048 0.000 1.015 41 V HN 0.723 8.902 8.190 -0.018 0.000 0.477 42 T N 5.907 120.455 114.554 -0.009 0.000 3.014 42 T HA 0.044 4.375 4.350 -0.032 0.000 0.250 42 T C -0.012 174.667 174.700 -0.036 0.000 1.060 42 T CA 0.684 62.770 62.100 -0.024 0.000 1.040 42 T CB 0.857 69.719 68.868 -0.010 0.000 0.971 42 T HN 0.476 8.720 8.240 0.006 0.000 0.497 43 Q N 0.817 120.592 119.800 -0.041 0.000 2.320 43 Q HA 0.184 4.495 4.340 -0.048 0.000 0.272 43 Q C -2.760 173.204 176.000 -0.059 0.000 1.023 43 Q CA 0.006 55.781 55.803 -0.048 0.000 0.855 43 Q CB 3.424 32.137 28.738 -0.042 0.000 1.367 43 Q HN -0.681 7.567 8.270 -0.038 0.000 0.406 44 A N 5.859 128.641 122.820 -0.063 0.000 3.124 44 A HA 0.264 4.537 4.320 -0.078 0.000 0.295 44 A C -2.388 175.158 177.584 -0.062 0.000 1.199 44 A CA -0.315 51.679 52.037 -0.073 0.000 0.845 44 A CB 1.672 20.621 19.000 -0.085 0.000 1.381 44 A HN 0.640 8.755 8.150 -0.058 0.000 0.537 45 D N 3.845 124.209 120.400 -0.060 0.000 2.354 45 D HA 0.152 4.768 4.640 -0.041 0.000 0.247 45 D C 0.377 176.647 176.300 -0.051 0.000 1.138 45 D CA 0.164 54.134 54.000 -0.049 0.000 0.958 45 D CB 1.431 42.204 40.800 -0.046 0.000 1.144 45 D HN -0.254 8.077 8.370 -0.065 0.000 0.458 46 G N -1.380 107.399 108.800 -0.036 0.000 2.829 46 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.628 46 G HA3 -0.297 3.637 3.960 -0.043 0.000 0.628 46 G C -1.890 172.999 174.900 -0.019 0.000 1.412 46 G CA -0.052 45.029 45.100 -0.031 0.000 0.864 46 G HN -0.054 8.219 8.290 -0.030 0.000 0.544 47 S N -1.582 114.114 115.700 -0.007 0.000 2.649 47 S HA 0.702 5.430 4.470 0.039 -0.234 0.274 47 S C -1.223 173.398 174.600 0.036 0.000 1.176 47 S CA -1.096 57.121 58.200 0.028 0.000 0.988 47 S CB 2.864 66.090 63.200 0.043 0.000 1.071 47 S HN 0.061 8.364 8.310 -0.012 0.000 0.478 48 A N 5.180 128.038 122.820 0.063 0.000 2.309 48 A HA 0.402 4.744 4.320 0.036 0.000 0.298 48 A C -2.490 175.229 177.584 0.225 0.000 1.165 48 A CA -2.208 49.878 52.037 0.082 0.000 0.821 48 A CB -0.105 18.872 19.000 -0.039 0.000 1.102 48 A HN 0.358 8.555 8.150 0.077 0.000 0.500 49 P HA -0.079 4.410 4.420 0.115 0.000 0.264 49 P C 0.716 178.159 177.300 0.238 0.000 1.183 49 P CA 0.191 63.386 63.100 0.158 0.000 0.763 49 P CB 0.582 32.348 31.700 0.110 0.000 0.807 50 T N -0.721 113.879 114.554 0.076 0.000 3.118 50 T HA -0.321 3.799 4.350 -0.383 0.000 0.260 50 T C 0.252 174.853 174.700 -0.164 0.000 1.139 50 T CA 2.092 64.079 62.100 -0.188 0.000 1.085 50 T CB -0.277 68.427 68.868 -0.273 0.000 0.934 50 T HN 0.570 8.837 8.240 0.045 0.000 0.518 51 N N -1.755 116.953 118.700 0.013 0.000 2.398 51 N HA -0.054 4.697 4.740 0.019 0.000 0.188 51 N C -0.886 174.709 175.510 0.142 0.000 1.122 51 N CA -0.096 52.986 53.050 0.054 0.000 0.866 51 N CB -0.718 37.800 38.487 0.050 0.000 0.970 51 N HN -0.120 8.206 8.380 0.043 0.079 0.462 52 G N -1.708 107.246 108.800 0.256 0.000 3.135 52 G HA2 0.222 4.321 3.960 0.232 0.000 0.278 52 G HA3 0.222 4.316 3.960 0.224 0.000 0.278 52 G C -2.241 172.916 174.900 0.429 0.000 1.302 52 G CA -1.229 44.039 45.100 0.280 0.000 0.880 52 G HN -0.647 7.749 8.290 0.288 0.067 0.574 53 A N -0.032 122.935 122.820 0.244 0.000 2.483 53 A HA 0.149 4.606 4.320 0.229 0.000 0.238 53 A C -1.283 176.117 177.584 -0.306 0.000 1.070 53 A CA -1.012 51.081 52.037 0.092 0.000 0.770 53 A CB -0.649 18.366 19.000 0.025 0.000 1.008 53 A HN 0.136 8.402 8.150 0.192 0.000 0.497 54 P HA 0.007 2.963 4.420 -2.438 0.000 0.277 54 P C -0.126 176.554 177.300 -1.033 0.000 1.276 54 P CA -0.757 61.360 63.100 -1.639 0.000 0.788 54 P CB 0.940 31.585 31.700 -1.759 0.000 1.114 55 K N -3.927 115.991 120.400 -0.803 0.000 2.211 55 K HA -0.154 4.026 4.320 -0.542 -0.185 0.203 55 K C -0.275 175.914 176.600 -0.684 0.000 1.050 55 K CA 2.518 58.455 56.287 -0.583 0.000 0.945 55 K CB 0.922 33.216 32.500 -0.345 0.000 0.732 55 K HN 0.027 7.795 8.250 -0.803 0.000 0.451 56 S N -5.494 109.798 115.700 -0.681 0.000 2.656 56 S HA 0.087 4.294 4.470 -0.571 -0.080 0.265 56 S C -2.291 172.313 174.600 0.007 0.000 1.110 56 S CA -0.173 57.786 58.200 -0.402 0.000 0.821 56 S CB 1.711 64.785 63.200 -0.210 0.000 1.099 56 S HN -0.809 7.036 8.310 -0.691 0.051 0.471 57 Y N 1.293 121.681 120.300 0.147 0.000 2.513 57 Y HA 0.769 5.632 4.550 0.134 -0.233 0.341 57 Y C -2.531 173.442 175.900 0.122 0.000 1.075 57 Y CA -2.999 55.218 58.100 0.196 0.000 1.190 57 Y CB 2.118 40.771 38.460 0.322 0.000 1.111 57 Y HN 0.160 8.666 8.280 0.376 0.000 0.644 58 P HA 0.529 5.057 4.420 -0.316 -0.297 0.267 58 P C -1.312 175.678 177.300 -0.517 0.000 1.205 58 P CA -0.113 62.809 63.100 -0.297 0.000 0.765 58 P CB 0.510 32.129 31.700 -0.136 0.000 0.828 59 S N 0.854 116.111 115.700 -0.739 0.000 2.615 59 S HA 0.423 4.817 4.470 -0.311 -0.111 0.268 59 S C -2.683 171.652 174.600 -0.441 0.000 1.146 59 S CA -0.150 57.706 58.200 -0.574 0.000 0.818 59 S CB 3.284 65.951 63.200 -0.888 0.000 1.111 59 S HN 0.138 7.985 8.310 -0.771 0.000 0.465 60 V N 0.835 120.550 119.914 -0.332 0.000 2.680 60 V HA 1.106 5.267 4.120 -0.311 -0.227 0.309 60 V C -2.445 173.348 176.094 -0.501 0.000 1.052 60 V CA -2.903 59.147 62.300 -0.417 0.000 0.908 60 V CB 3.400 34.953 31.823 -0.450 0.000 1.001 60 V HN 0.259 8.224 8.190 -0.376 0.000 0.431 61 F N 3.858 123.626 119.950 -0.304 0.000 2.645 61 F HA 0.827 5.379 4.527 -0.184 -0.135 0.310 61 F C -3.079 172.875 175.800 0.257 0.000 1.102 61 F CA -2.639 55.313 58.000 -0.081 0.000 0.952 61 F CB 3.139 42.133 39.000 -0.010 0.000 1.326 61 F HN 0.618 8.677 8.300 -0.402 0.000 0.456 62 N N 1.513 120.595 118.700 0.638 0.000 2.408 62 N HA 0.313 5.355 4.740 0.504 0.000 0.280 62 N C -0.410 175.426 175.510 0.543 0.000 1.002 62 N CA -1.806 51.586 53.050 0.570 0.000 0.907 62 N CB 2.321 41.126 38.487 0.530 0.000 1.161 62 N HN -0.162 8.602 8.380 0.639 0.000 0.488 63 G N 5.188 114.275 108.800 0.477 0.000 2.297 63 G HA2 -0.241 3.880 3.960 0.270 0.000 0.209 63 G HA3 -0.241 4.037 3.960 0.328 -0.121 0.209 63 G C -2.667 172.470 174.900 0.394 0.000 1.267 63 G CA -0.354 44.964 45.100 0.362 0.000 1.127 63 G HN 0.123 8.665 8.290 0.420 0.000 0.498 64 c N 2.377 121.104 118.600 0.212 0.000 2.379 64 c HA 0.626 5.533 4.570 0.236 -0.195 0.323 64 c C -0.896 173.183 174.090 -0.020 0.000 1.262 64 c CA -0.230 56.177 56.329 0.131 0.000 1.581 64 c CB 1.464 43.999 42.510 0.042 0.000 2.221 64 c HN -0.010 8.318 8.230 0.164 0.000 0.497 65 H N 5.241 124.193 119.070 -0.196 0.000 3.013 65 H HA 0.253 4.556 4.556 -0.421 0.000 0.326 65 H C -1.185 174.095 175.328 -0.080 0.000 0.973 65 H CA -0.176 55.673 56.048 -0.330 0.000 1.369 65 H CB 2.410 31.782 29.762 -0.650 0.000 1.598 65 H HN 0.490 8.835 8.280 0.108 0.000 0.518 66 Y N 5.215 125.208 120.300 -0.512 0.000 3.037 66 Y HA -0.412 4.101 4.550 -0.388 -0.195 0.204 66 Y C 0.030 175.801 175.900 -0.215 0.000 1.275 66 Y CA 0.898 58.749 58.100 -0.415 0.000 1.066 66 Y CB -2.980 35.152 38.460 -0.546 0.000 1.305 66 Y HN 0.895 8.686 8.280 -0.814 0.000 0.499 67 T N -7.987 106.514 114.554 -0.088 0.000 7.776 67 T HA -0.602 3.793 4.350 -0.054 -0.078 0.302 67 T C -0.544 174.178 174.700 0.037 0.000 2.093 67 T CA 1.593 63.673 62.100 -0.034 0.000 3.360 67 T CB -0.731 68.117 68.868 -0.033 0.000 1.793 67 T HN 0.342 8.485 8.240 -0.163 0.000 1.076 68 N N 3.442 122.205 118.700 0.106 0.000 2.439 68 N HA 0.147 4.973 4.740 0.143 0.000 0.243 68 N C -1.641 174.050 175.510 0.301 0.000 1.088 68 N CA -0.616 52.556 53.050 0.204 0.000 0.940 68 N CB 0.312 38.977 38.487 0.296 0.000 1.180 68 N HN -0.530 7.711 8.380 0.096 0.197 0.505 69 c N 5.524 124.244 118.600 0.200 0.000 2.329 69 c HA 0.698 5.686 4.570 0.315 -0.229 0.329 69 c C 0.184 174.365 174.090 0.152 0.000 1.275 69 c CA -1.760 54.697 56.329 0.212 0.000 1.726 69 c CB 1.259 43.838 42.510 0.116 0.000 2.291 69 c HN 0.200 8.512 8.230 0.136 0.000 0.514 70 S N 5.488 121.285 115.700 0.162 0.000 2.573 70 S HA 0.125 4.565 4.470 -0.050 0.000 0.277 70 S C -1.413 173.194 174.600 0.012 0.000 1.346 70 S CA -0.997 57.215 58.200 0.019 0.000 1.034 70 S CB -0.177 63.029 63.200 0.011 0.000 0.879 70 S HN 0.602 9.078 8.310 0.277 0.000 0.528 71 P HA -0.025 4.383 4.420 -0.019 0.000 0.263 71 P C 0.622 177.901 177.300 -0.035 0.000 1.195 71 P CA 0.633 63.711 63.100 -0.037 0.000 0.762 71 P CB -0.026 31.636 31.700 -0.063 0.000 0.799 72 G N 1.713 110.505 108.800 -0.013 0.000 2.166 72 G HA2 -0.409 3.548 3.960 -0.004 0.000 0.260 72 G HA3 -0.409 3.536 3.960 -0.025 0.000 0.260 72 G C 0.018 174.922 174.900 0.007 0.000 0.986 72 G CA 0.125 45.219 45.100 -0.010 0.000 0.683 72 G HN 0.320 8.606 8.290 -0.006 0.000 0.527 73 T N -1.194 113.380 114.554 0.032 0.000 2.932 73 T HA -0.148 4.238 4.350 0.058 0.000 0.312 73 T C 0.375 175.113 174.700 0.062 0.000 1.071 73 T CA 0.312 62.451 62.100 0.065 0.000 1.128 73 T CB 0.823 69.761 68.868 0.117 0.000 0.984 73 T HN -0.698 7.524 8.240 0.035 0.039 0.549 74 D N 5.513 125.955 120.400 0.070 0.000 2.319 74 D HA 0.127 4.803 4.640 0.059 0.000 0.230 74 D C -1.296 175.061 176.300 0.094 0.000 1.094 74 D CA 0.351 54.393 54.000 0.070 0.000 0.856 74 D CB -0.562 40.274 40.800 0.059 0.000 0.915 74 D HN 0.316 8.731 8.370 0.075 0.000 0.517 75 L N -1.520 119.769 121.223 0.111 0.000 2.342 75 L HA 0.371 4.869 4.340 0.141 -0.074 0.271 75 L C -2.178 174.754 176.870 0.103 0.000 1.008 75 L CA -3.051 51.867 54.840 0.131 0.000 0.818 75 L CB 1.301 43.456 42.059 0.161 0.000 1.296 75 L HN -0.766 7.475 8.230 0.115 0.058 0.427 76 P HA 0.396 5.123 4.420 0.173 -0.203 0.278 76 P C -1.915 175.531 177.300 0.243 0.000 1.238 76 P CA -1.014 62.178 63.100 0.153 0.000 0.794 76 P CB 0.823 32.556 31.700 0.054 0.000 0.955 77 V N 0.916 121.013 119.914 0.306 0.000 2.841 77 V HA 0.214 4.493 4.120 0.265 0.000 0.310 77 V C -1.871 174.304 176.094 0.134 0.000 1.090 77 V CA -2.595 59.847 62.300 0.237 0.000 0.930 77 V CB 4.321 36.221 31.823 0.128 0.000 1.014 77 V HN 0.186 8.553 8.190 0.295 0.000 0.425 78 R N 5.838 126.263 120.500 -0.126 0.000 2.442 78 R HA 0.030 4.034 4.340 -0.811 -0.151 0.291 78 R C 1.596 177.793 176.300 -0.171 0.000 1.069 78 R CA 0.593 56.401 56.100 -0.488 0.000 1.022 78 R CB 0.471 30.432 30.300 -0.564 0.000 0.976 78 R HN 0.360 8.614 8.270 -0.027 0.000 0.443 79 L N 5.040 126.189 121.223 -0.123 0.000 2.127 79 L HA -0.264 4.077 4.340 0.002 0.000 0.211 79 L C 1.412 178.264 176.870 -0.030 0.000 1.089 79 L CA 3.090 57.916 54.840 -0.024 0.000 0.757 79 L CB -0.277 41.793 42.059 0.018 0.000 0.899 79 L HN 0.777 8.909 8.230 -0.164 0.000 0.434 80 D N -4.020 116.351 120.400 -0.049 0.000 2.378 80 D HA -0.112 4.514 4.640 -0.023 0.000 0.227 80 D C 1.069 177.353 176.300 -0.027 0.000 1.012 80 D CA 1.624 55.604 54.000 -0.032 0.000 0.905 80 D CB -1.044 39.737 40.800 -0.032 0.000 0.895 80 D HN -0.251 8.049 8.370 -0.074 0.026 0.532 81 T N -5.183 109.353 114.554 -0.030 0.000 3.069 81 T HA 0.031 4.374 4.350 -0.012 0.000 0.252 81 T C -0.758 173.940 174.700 -0.004 0.000 1.053 81 T CA 0.225 62.316 62.100 -0.015 0.000 0.964 81 T CB 1.290 70.151 68.868 -0.011 0.000 1.005 81 T HN -0.276 7.863 8.240 -0.043 0.075 0.532 82 V N 4.463 124.375 119.914 -0.003 0.000 2.385 82 V HA 0.171 4.453 4.120 0.007 -0.157 0.269 82 V C 0.662 176.754 176.094 -0.003 0.000 1.043 82 V CA -0.496 61.806 62.300 0.004 0.000 0.906 82 V CB -0.068 31.763 31.823 0.013 0.000 0.995 82 V HN -0.606 7.413 8.190 -0.008 0.166 0.467 83 S N 7.340 123.037 115.700 -0.004 0.000 2.414 83 S HA -0.081 4.383 4.470 -0.009 0.000 0.227 83 S C -0.479 174.112 174.600 -0.015 0.000 1.022 83 S CA 1.921 60.115 58.200 -0.009 0.000 0.958 83 S CB 1.045 64.240 63.200 -0.009 0.000 0.797 83 S HN 0.428 8.737 8.310 -0.002 0.000 0.493 84 A N -2.817 119.992 122.820 -0.018 0.000 2.599 84 A HA 0.157 4.458 4.320 -0.032 0.000 0.294 84 A C -3.007 174.554 177.584 -0.038 0.000 1.055 84 A CA 0.516 52.534 52.037 -0.032 0.000 0.683 84 A CB 2.534 21.509 19.000 -0.042 0.000 1.278 84 A HN -0.880 7.262 8.150 -0.013 0.000 0.412 85 A N 0.360 123.143 122.820 -0.061 0.000 3.317 85 A HA 0.952 5.410 4.320 -0.059 -0.173 0.307 85 A C -2.779 174.701 177.584 -0.172 0.000 1.003 85 A CA -3.381 48.610 52.037 -0.076 0.000 0.882 85 A CB 0.768 19.750 19.000 -0.029 0.000 1.136 85 A HN 0.364 8.788 8.150 -0.069 -0.316 0.488 86 P HA 0.471 4.859 4.420 -0.359 -0.183 0.268 86 P C -1.220 175.850 177.300 -0.383 0.000 1.205 86 P CA -0.366 62.558 63.100 -0.293 0.000 0.771 86 P CB 0.852 32.433 31.700 -0.198 0.000 0.858 87 S N 2.054 117.385 115.700 -0.615 0.000 2.564 87 S HA 0.745 5.249 4.470 -0.487 -0.326 0.274 87 S C -1.670 172.631 174.600 -0.499 0.000 1.124 87 S CA -1.312 56.527 58.200 -0.601 0.000 0.869 87 S CB 3.257 66.085 63.200 -0.620 0.000 1.105 87 S HN 0.506 8.355 8.310 -0.768 0.000 0.472 88 S N 3.881 119.406 115.700 -0.292 0.000 2.549 88 S HA 0.905 5.581 4.470 0.035 -0.186 0.280 88 S C -2.056 172.561 174.600 0.028 0.000 1.109 88 S CA -0.524 57.635 58.200 -0.069 0.000 0.905 88 S CB 3.704 66.848 63.200 -0.094 0.000 1.081 88 S HN 0.205 8.271 8.310 -0.407 0.000 0.477 89 I N 1.956 122.623 120.570 0.160 0.000 2.827 89 I HA 0.598 4.945 4.170 -0.023 -0.190 0.298 89 I C -2.842 173.291 176.117 0.027 0.000 1.235 89 I CA -1.000 60.321 61.300 0.035 0.000 1.021 89 I CB 5.020 42.974 38.000 -0.077 0.000 1.259 89 I HN 0.385 8.740 8.210 0.241 0.000 0.427 90 S N 4.854 120.488 115.700 -0.110 0.000 2.605 90 S HA 0.610 5.392 4.470 0.030 -0.294 0.308 90 S C -1.561 172.925 174.600 -0.189 0.000 1.113 90 S CA -1.735 56.426 58.200 -0.065 0.000 1.049 90 S CB 2.016 65.203 63.200 -0.023 0.000 1.001 90 S HN 0.081 8.291 8.310 -0.168 0.000 0.480 91 Y N 7.082 127.295 120.300 -0.145 0.000 2.420 91 Y HA 0.527 5.096 4.550 -0.205 -0.143 0.334 91 Y C 0.572 176.198 175.900 -0.457 0.000 1.094 91 Y CA -1.483 56.434 58.100 -0.304 0.000 1.126 91 Y CB 3.516 41.721 38.460 -0.424 0.000 1.217 91 Y HN 0.564 8.871 8.280 0.046 0.000 0.462 92 G N 2.616 111.346 108.800 -0.116 0.000 2.384 92 G HA2 0.284 4.118 3.960 -0.211 0.000 0.316 92 G HA3 0.284 4.190 3.960 -0.090 0.000 0.316 92 G C -2.125 172.712 174.900 -0.105 0.000 1.160 92 G CA -1.079 43.923 45.100 -0.162 0.000 0.936 92 G HN 0.661 8.989 8.290 0.063 0.000 0.455 93 F N 3.349 123.366 119.950 0.111 0.000 2.411 93 F HA 0.657 5.193 4.527 0.014 0.000 0.324 93 F C -0.318 175.478 175.800 -0.006 0.000 1.086 93 F CA -2.399 55.648 58.000 0.079 0.000 1.028 93 F CB 1.699 40.820 39.000 0.202 0.000 1.284 93 F HN -0.053 8.186 8.300 -0.101 0.000 0.501 94 V N -3.167 116.864 119.914 0.196 0.000 3.159 94 V HA 0.408 4.586 4.120 0.095 0.000 0.308 94 V C -0.236 175.964 176.094 0.176 0.000 1.190 94 V CA -1.596 60.759 62.300 0.091 0.000 1.037 94 V CB 2.089 33.872 31.823 -0.065 0.000 1.060 94 V HN 0.244 8.579 8.190 0.242 0.000 0.437 95 D N 3.724 124.191 120.400 0.111 0.000 2.437 95 D HA 0.240 4.881 4.640 0.003 0.000 0.259 95 D C 1.326 177.680 176.300 0.089 0.000 1.118 95 D CA -0.142 53.922 54.000 0.107 0.000 1.017 95 D CB 0.679 41.520 40.800 0.069 0.000 1.120 95 D HN 0.341 nan 8.370 nan 0.000 0.541 96 G N -0.317 108.529 108.800 0.077 0.000 2.148 96 G HA2 -0.198 3.764 3.960 0.003 0.000 0.254 96 G HA3 -0.198 3.764 3.960 0.003 0.000 0.254 96 G C -2.237 172.706 174.900 0.072 0.000 0.981 96 G CA 0.047 45.180 45.100 0.055 0.000 0.670 96 G HN 0.277 nan 8.290 nan 0.000 0.528 97 A N -2.824 120.079 122.820 0.138 0.000 2.485 97 A HA 0.418 4.866 4.320 0.123 -0.054 0.292 97 A C -1.862 175.867 177.584 0.242 0.000 1.147 97 A CA -1.401 50.747 52.037 0.185 0.000 0.750 97 A CB 3.158 22.256 19.000 0.164 0.000 1.331 97 A HN -0.585 7.616 8.150 0.176 0.055 0.419 98 V N 0.363 120.424 119.914 0.246 0.000 2.378 98 V HA 0.526 4.862 4.120 0.045 -0.189 0.288 98 V C -1.320 174.982 176.094 0.347 0.000 1.016 98 V CA -1.066 61.333 62.300 0.165 0.000 0.840 98 V CB 1.331 33.207 31.823 0.088 0.000 0.994 98 V HN -0.058 8.273 8.190 0.235 0.000 0.431 99 Y N 3.059 123.424 120.300 0.107 0.000 2.702 99 Y HA 0.716 5.660 4.550 0.402 -0.153 0.336 99 Y C -3.232 172.704 175.900 0.060 0.000 1.203 99 Y CA -1.821 56.394 58.100 0.191 0.000 1.072 99 Y CB 2.356 40.884 38.460 0.113 0.000 1.327 99 Y HN 0.696 8.868 8.280 -0.180 0.000 0.456 100 N N -0.816 117.968 118.700 0.140 0.000 2.362 100 N HA 0.423 5.123 4.740 -0.280 -0.127 0.299 100 N C -1.461 174.173 175.510 0.206 0.000 1.170 100 N CA -2.328 50.622 53.050 -0.167 0.000 0.825 100 N CB 3.331 41.283 38.487 -0.892 0.000 1.299 100 N HN 0.115 8.697 8.380 0.337 0.000 0.502 101 A N -0.557 122.294 122.820 0.051 0.000 2.258 101 A HA 0.609 4.991 4.320 -0.133 -0.142 0.316 101 A C -1.546 175.999 177.584 -0.065 0.000 1.279 101 A CA -1.576 50.388 52.037 -0.122 0.000 0.876 101 A CB 1.483 20.237 19.000 -0.411 0.000 1.170 101 A HN 0.132 8.248 8.150 -0.057 0.000 0.520 102 S N 3.124 118.839 115.700 0.025 0.000 2.541 102 S HA 0.881 5.762 4.470 0.356 -0.198 0.271 102 S C -1.242 173.531 174.600 0.287 0.000 1.133 102 S CA -1.827 56.496 58.200 0.205 0.000 0.876 102 S CB 2.894 66.090 63.200 -0.007 0.000 1.105 102 S HN 0.187 8.494 8.310 -0.005 0.000 0.470 103 Y N 0.454 120.879 120.300 0.209 0.000 2.299 103 Y HA 0.332 5.199 4.550 0.221 -0.184 0.326 103 Y C -0.257 175.707 175.900 0.107 0.000 1.164 103 Y CA 0.695 58.910 58.100 0.191 0.000 1.234 103 Y CB 1.683 40.261 38.460 0.196 0.000 1.219 103 Y HN 0.152 8.800 8.280 0.614 0.000 0.497 104 D N 1.737 122.260 120.400 0.205 0.000 2.492 104 D HA 0.582 5.301 4.640 -0.159 -0.175 0.248 104 D C -1.248 175.047 176.300 -0.007 0.000 1.101 104 D CA -0.805 53.154 54.000 -0.069 0.000 0.840 104 D CB 2.343 43.014 40.800 -0.216 0.000 1.209 104 D HN 0.227 8.754 8.370 0.262 0.000 0.524 105 I N 2.245 122.738 120.570 -0.129 0.000 2.418 105 I HA 0.332 4.758 4.170 0.159 -0.161 0.287 105 I C -0.898 175.178 176.117 -0.068 0.000 1.008 105 I CA -1.016 60.304 61.300 0.033 0.000 1.104 105 I CB 2.749 40.821 38.000 0.120 0.000 1.264 105 I HN 0.398 8.497 8.210 -0.185 0.000 0.438 106 W N 6.683 128.068 121.300 0.143 0.000 2.529 106 W HA 0.310 5.215 4.660 0.139 -0.161 0.321 106 W C -1.407 175.211 176.519 0.165 0.000 1.047 106 W CA -1.616 55.809 57.345 0.132 0.000 1.216 106 W CB 2.919 32.432 29.460 0.088 0.000 1.357 106 W HN 0.053 8.466 8.180 0.389 0.000 0.489 107 L N 0.544 122.048 121.223 0.468 0.000 2.370 107 L HA 1.040 5.828 4.340 0.410 -0.202 0.266 107 L C -1.692 175.447 176.870 0.449 0.000 1.002 107 L CA -1.591 53.526 54.840 0.462 0.000 0.818 107 L CB 3.773 46.135 42.059 0.504 0.000 1.325 107 L HN 0.548 9.077 8.230 0.498 0.000 0.418 108 D N -0.554 120.030 120.400 0.307 0.000 2.655 108 D HA 0.462 4.913 4.640 -0.316 0.000 0.229 108 D C -2.236 173.727 176.300 -0.563 0.000 1.229 108 D CA -1.802 52.095 54.000 -0.171 0.000 0.807 108 D CB 4.015 44.741 40.800 -0.123 0.000 1.514 108 D HN -0.007 8.591 8.370 0.381 0.000 0.444 109 P HA 0.021 3.621 4.420 -1.367 0.000 0.226 109 P C -0.319 176.823 177.300 -0.264 0.000 1.153 109 P CA 0.792 63.250 63.100 -1.069 0.000 0.777 109 P CB 0.451 31.541 31.700 -1.018 0.000 0.794 110 T N -2.962 111.430 114.554 -0.271 0.000 2.949 110 T HA 0.177 4.358 4.350 -0.281 0.000 0.287 110 T C -0.679 173.658 174.700 -0.605 0.000 1.034 110 T CA -2.906 58.999 62.100 -0.325 0.000 1.018 110 T CB 2.272 70.969 68.868 -0.283 0.000 1.135 110 T HN -0.430 7.856 8.240 -0.341 -0.250 0.532 111 A N 1.323 123.576 122.820 -0.945 0.000 3.063 111 A HA -0.011 3.708 4.320 -1.000 0.000 0.263 111 A C -0.798 176.547 177.584 -0.397 0.000 1.736 111 A CA -0.545 50.956 52.037 -0.893 0.000 1.408 111 A CB -1.717 16.803 19.000 -0.801 0.000 1.108 111 A HN 0.474 8.139 8.150 -0.809 0.000 0.621 112 R N 3.221 123.544 120.500 -0.295 0.000 2.347 112 R HA -0.060 4.135 4.340 -0.242 0.000 0.304 112 R C -0.073 176.109 176.300 -0.196 0.000 1.072 112 R CA 0.643 56.602 56.100 -0.235 0.000 0.980 112 R CB 0.687 30.849 30.300 -0.230 0.000 0.986 112 R HN -0.478 7.576 8.270 -0.284 0.045 0.448 113 T N -2.115 112.320 114.554 -0.200 0.000 3.003 113 T HA 0.122 4.381 4.350 -0.150 0.000 0.261 113 T C -1.565 172.990 174.700 -0.243 0.000 1.003 113 T CA -0.680 61.316 62.100 -0.173 0.000 0.917 113 T CB 1.280 70.082 68.868 -0.111 0.000 1.084 113 T HN -0.016 8.101 8.240 -0.205 0.000 0.522 114 D N -0.490 119.719 120.400 -0.318 0.000 2.570 114 D HA 0.134 4.479 4.640 -0.492 0.000 0.244 114 D C -0.882 175.077 176.300 -0.569 0.000 1.178 114 D CA -0.706 53.043 54.000 -0.418 0.000 0.881 114 D CB 3.041 43.688 40.800 -0.256 0.000 1.453 114 D HN -0.733 7.458 8.370 -0.298 0.000 0.447 115 G N -0.133 108.186 108.800 -0.801 0.000 2.750 115 G HA2 -0.298 3.318 3.960 -0.573 0.000 0.228 115 G HA3 -0.298 3.394 3.960 -0.447 0.000 0.228 115 G C -1.295 173.078 174.900 -0.877 0.000 1.367 115 G CA -0.473 44.206 45.100 -0.702 0.000 0.871 115 G HN -0.057 7.704 8.290 -0.882 0.000 0.560 116 V N 2.000 121.622 119.914 -0.487 0.000 2.455 116 V HA -0.166 3.620 4.120 -0.557 0.000 0.273 116 V C -0.458 175.443 176.094 -0.321 0.000 1.045 116 V CA -0.336 61.723 62.300 -0.401 0.000 0.976 116 V CB -0.111 31.615 31.823 -0.162 0.000 0.993 116 V HN 0.072 8.057 8.190 -0.342 0.000 0.475 117 N N 5.776 124.256 118.700 -0.366 0.000 2.525 117 N HA -0.047 4.795 4.740 -0.120 -0.174 0.271 117 N C -0.347 175.263 175.510 0.166 0.000 1.194 117 N CA 0.074 53.079 53.050 -0.075 0.000 0.964 117 N CB 1.197 39.725 38.487 0.068 0.000 1.126 117 N HN 0.162 8.155 8.380 -0.645 0.000 0.452 118 Q N -0.812 119.073 119.800 0.142 0.000 2.167 118 Q HA -0.144 4.290 4.340 0.156 0.000 0.202 118 Q C 0.077 176.288 176.000 0.353 0.000 0.970 118 Q CA 2.580 58.503 55.803 0.200 0.000 0.855 118 Q CB 1.211 30.006 28.738 0.096 0.000 0.911 118 Q HN 0.069 8.609 8.270 0.063 -0.232 0.438 119 T N 0.608 115.434 114.554 0.454 0.000 2.847 119 T HA 0.473 5.139 4.350 0.284 -0.146 0.291 119 T C -0.305 174.550 174.700 0.259 0.000 0.998 119 T CA -0.170 62.144 62.100 0.357 0.000 0.967 119 T CB 1.291 70.375 68.868 0.360 0.000 0.954 119 T HN -0.374 8.157 8.240 0.485 0.000 0.441 120 E N 7.996 128.175 120.200 -0.036 0.000 2.259 120 E HA 0.551 4.902 4.350 0.003 0.000 0.281 120 E C 0.194 176.660 176.600 -0.222 0.000 1.027 120 E CA -0.400 55.661 56.400 -0.564 0.000 0.838 120 E CB 0.989 30.086 29.700 -1.005 0.000 1.066 120 E HN 0.333 nan 8.360 nan 0.000 0.401 121 I N 7.586 128.051 120.570 -0.174 0.000 2.331 121 I HA 0.439 4.659 4.170 0.084 0.000 0.292 121 I C -1.376 174.721 176.117 -0.034 0.000 0.998 121 I CA -0.654 60.650 61.300 0.007 0.000 1.267 121 I CB 0.908 38.968 38.000 0.100 0.000 1.386 121 I HN 0.496 nan 8.210 nan 0.000 0.476 122 M N 7.827 127.474 119.600 0.078 0.000 2.181 122 M HA 0.679 5.468 4.480 0.117 -0.239 0.323 122 M C -0.789 175.694 176.300 0.305 0.000 1.004 122 M CA -1.258 54.144 55.300 0.171 0.000 0.941 122 M CB 2.073 34.825 32.600 0.253 0.000 1.579 122 M HN 0.531 8.892 8.290 0.118 0.000 0.427 123 I N 8.667 129.416 120.570 0.299 0.000 2.328 123 I HA 0.509 4.780 4.170 0.169 0.000 0.287 123 I C -1.360 175.139 176.117 0.638 0.000 1.012 123 I CA -0.669 60.763 61.300 0.219 0.000 1.195 123 I CB 0.833 38.658 38.000 -0.292 0.000 1.350 123 I HN 0.469 nan 8.210 nan 0.000 0.464 124 W N 6.081 127.564 121.300 0.305 0.000 2.357 124 W HA 0.282 5.299 4.660 0.353 -0.145 0.317 124 W C -0.332 176.458 176.519 0.453 0.000 1.101 124 W CA -2.819 54.730 57.345 0.340 0.000 1.380 124 W CB -0.910 28.657 29.460 0.179 0.000 1.266 124 W HN 0.760 9.360 8.180 0.700 0.000 0.419 125 F N 3.208 123.390 119.950 0.387 0.000 2.512 125 F HA -0.173 4.588 4.527 0.390 0.000 0.296 125 F C -1.010 174.878 175.800 0.146 0.000 1.110 125 F CA 1.750 59.953 58.000 0.339 0.000 1.446 125 F CB 0.719 39.997 39.000 0.463 0.000 1.092 125 F HN 0.390 9.202 8.300 0.853 0.000 0.554 126 N N -3.472 115.331 118.700 0.171 0.000 2.598 126 N HA 0.189 4.873 4.740 -0.094 0.000 0.263 126 N C -2.532 172.890 175.510 -0.148 0.000 1.254 126 N CA 0.062 53.032 53.050 -0.134 0.000 0.863 126 N CB 3.423 41.525 38.487 -0.643 0.000 1.586 126 N HN -0.784 7.723 8.380 0.212 0.000 0.491 127 R N 2.414 122.794 120.500 -0.201 0.000 2.584 127 R HA 0.640 4.921 4.340 -0.399 -0.181 0.276 127 R C -2.166 173.915 176.300 -0.364 0.000 1.046 127 R CA -0.885 55.064 56.100 -0.252 0.000 0.906 127 R CB 3.080 33.411 30.300 0.051 0.000 1.215 127 R HN 0.125 8.263 8.270 -0.220 0.000 0.449 128 V N 4.983 124.566 119.914 -0.551 0.000 2.531 128 V HA 0.249 4.188 4.120 -0.302 0.000 0.301 128 V C -1.382 174.538 176.094 -0.291 0.000 1.034 128 V CA -1.099 60.938 62.300 -0.438 0.000 0.865 128 V CB 2.934 34.398 31.823 -0.600 0.000 0.995 128 V HN 0.649 8.433 8.190 -0.677 0.000 0.424 129 G N 4.904 113.598 108.800 -0.177 0.000 2.655 129 G HA2 -0.212 3.685 3.960 -0.105 0.000 0.680 129 G HA3 -0.212 3.666 3.960 -0.137 0.000 0.680 129 G C -2.981 171.824 174.900 -0.159 0.000 1.302 129 G CA -0.743 44.274 45.100 -0.140 0.000 0.872 129 G HN -0.105 8.091 8.290 -0.157 0.000 0.540 130 P HA 0.306 4.652 4.420 -0.123 0.000 0.219 130 P C -1.938 175.214 177.300 -0.246 0.000 1.832 130 P CA -0.484 62.523 63.100 -0.155 0.000 1.014 130 P CB -1.922 29.713 31.700 -0.109 0.000 1.939 131 I N -5.834 114.565 120.570 -0.285 0.000 2.892 131 I HA 0.586 4.488 4.170 -0.447 0.000 0.306 131 I C -1.607 174.397 176.117 -0.188 0.000 1.078 131 I CA -2.479 58.578 61.300 -0.405 0.000 1.032 131 I CB 4.240 41.753 38.000 -0.812 0.000 1.229 131 I HN -0.314 7.695 8.210 -0.224 0.066 0.435 132 Q N 1.554 121.239 119.800 -0.193 0.000 2.590 132 Q HA 0.395 4.446 4.340 -0.481 0.000 0.295 132 Q C -2.740 172.955 176.000 -0.508 0.000 0.973 132 Q CA -3.038 52.503 55.803 -0.437 0.000 0.768 132 Q CB 1.268 29.731 28.738 -0.458 0.000 1.479 132 Q HN 0.172 8.314 8.270 -0.213 0.000 0.419 133 P HA 0.079 4.303 4.420 -0.326 0.000 0.272 133 P C -0.280 176.819 177.300 -0.335 0.000 1.240 133 P CA -0.281 62.331 63.100 -0.813 0.000 0.791 133 P CB 0.647 31.521 31.700 -1.376 0.000 0.978 134 I N -3.060 117.494 120.570 -0.028 0.000 3.138 134 I HA -0.018 4.207 4.170 0.092 0.000 0.288 134 I C 0.495 176.700 176.117 0.147 0.000 1.148 134 I CA 0.167 61.518 61.300 0.085 0.000 1.315 134 I CB 0.650 38.730 38.000 0.134 0.000 1.426 134 I HN 0.045 8.276 8.210 0.035 0.000 0.615 135 G N 0.646 109.557 108.800 0.185 0.000 2.512 135 G HA2 -0.359 3.688 3.960 0.144 0.000 0.254 135 G HA3 -0.359 3.886 3.960 0.180 -0.177 0.254 135 G C -1.662 173.412 174.900 0.291 0.000 1.199 135 G CA -0.201 45.018 45.100 0.199 0.000 0.941 135 G HN -0.205 8.182 8.290 0.163 0.000 0.569 136 S N 1.564 117.370 115.700 0.177 0.000 2.542 136 S HA 0.537 4.950 4.470 -0.095 0.000 0.293 136 S C -2.141 172.199 174.600 -0.433 0.000 1.089 136 S CA -3.283 54.867 58.200 -0.083 0.000 0.961 136 S CB 1.112 64.250 63.200 -0.102 0.000 1.062 136 S HN -0.225 8.171 8.310 0.143 0.000 0.483 137 P HA 0.043 3.707 4.420 -1.487 -0.136 0.269 137 P C -1.318 175.656 177.300 -0.544 0.000 1.215 137 P CA 0.138 62.518 63.100 -1.199 0.000 0.780 137 P CB 0.929 31.867 31.700 -1.269 0.000 0.898 138 V N -1.073 118.596 119.914 -0.408 0.000 3.090 138 V HA 0.118 4.109 4.120 -0.216 0.000 0.237 138 V C 0.467 176.447 176.094 -0.191 0.000 1.209 138 V CA -0.294 61.863 62.300 -0.239 0.000 1.209 138 V CB 1.592 33.310 31.823 -0.175 0.000 0.971 138 V HN 0.477 8.393 8.190 -0.456 0.000 0.477 139 G N -1.409 107.277 108.800 -0.190 0.000 2.368 139 G HA2 -0.081 3.805 3.960 -0.124 0.000 0.269 139 G HA3 -0.081 3.822 3.960 -0.094 0.000 0.269 139 G C -2.927 171.928 174.900 -0.075 0.000 1.291 139 G CA 0.141 45.170 45.100 -0.119 0.000 0.903 139 G HN -0.887 7.263 8.290 -0.233 0.000 0.483 140 T N 1.745 116.283 114.554 -0.027 0.000 2.841 140 T HA 0.751 5.301 4.350 0.054 -0.168 0.283 140 T C -1.220 173.525 174.700 0.076 0.000 1.000 140 T CA -0.625 61.494 62.100 0.031 0.000 0.977 140 T CB 1.971 70.843 68.868 0.007 0.000 0.979 140 T HN 0.059 8.280 8.240 -0.032 0.000 0.446 141 A N 6.600 129.525 122.820 0.176 0.000 2.374 141 A HA 0.452 4.858 4.320 0.143 0.000 0.317 141 A C -2.227 175.523 177.584 0.277 0.000 1.094 141 A CA -1.685 50.485 52.037 0.221 0.000 0.765 141 A CB 3.275 22.465 19.000 0.317 0.000 1.268 141 A HN 0.549 8.835 8.150 0.227 0.000 0.438 142 S N 1.304 117.117 115.700 0.188 0.000 2.438 142 S HA 0.617 5.394 4.470 0.200 -0.188 0.316 142 S C -0.536 174.154 174.600 0.150 0.000 1.084 142 S CA -1.139 57.162 58.200 0.167 0.000 1.107 142 S CB 0.315 63.559 63.200 0.074 0.000 0.981 142 S HN 0.209 8.601 8.310 0.138 0.000 0.466 143 V N 7.432 127.491 119.914 0.241 0.000 2.623 143 V HA 0.212 4.263 4.120 -0.116 0.000 0.304 143 V C -0.242 175.955 176.094 0.171 0.000 1.054 143 V CA -0.748 61.522 62.300 -0.049 0.000 0.882 143 V CB 2.378 33.760 31.823 -0.736 0.000 1.002 143 V HN 0.584 9.036 8.190 0.435 0.000 0.424 144 G N 7.758 116.615 108.800 0.094 0.000 2.179 144 G HA2 -0.380 3.701 3.960 0.201 0.000 0.257 144 G HA3 -0.380 3.880 3.960 0.501 0.000 0.257 144 G C 0.464 175.593 174.900 0.381 0.000 1.010 144 G CA 0.929 46.215 45.100 0.310 0.000 0.736 144 G HN 0.701 8.983 8.290 -0.013 0.000 0.513 145 G N -2.747 106.182 108.800 0.215 0.000 2.157 145 G HA2 -0.391 3.624 3.960 0.092 0.000 0.248 145 G HA3 -0.391 3.665 3.960 0.161 0.000 0.248 145 G C -0.341 174.591 174.900 0.054 0.000 0.979 145 G CA -0.239 44.944 45.100 0.138 0.000 0.650 145 G HN 0.422 8.773 8.290 0.166 0.038 0.529 146 R N -1.012 119.516 120.500 0.048 0.000 2.803 146 R HA 0.337 4.500 4.340 -0.294 0.000 0.276 146 R C -1.740 174.357 176.300 -0.338 0.000 0.978 146 R CA -1.614 54.323 56.100 -0.272 0.000 0.939 146 R CB 2.725 32.659 30.300 -0.610 0.000 1.179 146 R HN -0.579 7.749 8.270 0.196 0.060 0.472 147 T N 2.969 117.213 114.554 -0.518 0.000 2.875 147 T HA 0.439 4.863 4.350 -0.138 -0.157 0.284 147 T C -1.095 173.197 174.700 -0.680 0.000 0.995 147 T CA 0.473 62.353 62.100 -0.366 0.000 1.060 147 T CB 1.013 69.753 68.868 -0.213 0.000 0.967 147 T HN 0.119 8.039 8.240 -0.533 0.000 0.476 148 W N 3.156 124.497 121.300 0.068 0.000 2.915 148 W HA 0.336 5.210 4.660 0.091 -0.159 0.337 148 W C -1.720 174.853 176.519 0.091 0.000 1.102 148 W CA -1.558 55.864 57.345 0.129 0.000 1.224 148 W CB 3.193 32.863 29.460 0.351 0.000 1.416 148 W HN 0.658 8.956 8.180 0.196 0.000 0.503 149 E N 2.297 122.668 120.200 0.285 0.000 2.194 149 E HA 0.322 4.863 4.350 0.099 -0.131 0.284 149 E C -0.527 176.192 176.600 0.198 0.000 1.035 149 E CA -1.311 55.195 56.400 0.176 0.000 0.836 149 E CB 1.146 30.947 29.700 0.169 0.000 1.070 149 E HN 0.235 8.767 8.360 0.286 0.000 0.401 150 V N 8.094 128.019 119.914 0.020 0.000 2.465 150 V HA 0.541 4.753 4.120 -0.225 -0.227 0.279 150 V C -0.706 175.324 176.094 -0.107 0.000 1.045 150 V CA -1.010 61.205 62.300 -0.142 0.000 0.938 150 V CB 0.521 32.190 31.823 -0.257 0.000 0.986 150 V HN 0.545 8.726 8.190 -0.015 0.000 0.467 151 W N 6.651 127.768 121.300 -0.304 0.000 2.689 151 W HA 0.548 5.259 4.660 -0.189 -0.164 0.340 151 W C -1.122 175.269 176.519 -0.214 0.000 1.060 151 W CA -1.898 55.307 57.345 -0.233 0.000 1.218 151 W CB 3.702 33.014 29.460 -0.247 0.000 1.410 151 W HN 0.660 8.882 8.180 0.070 0.000 0.528 152 S N 0.270 116.014 115.700 0.074 0.000 2.547 152 S HA 1.000 5.671 4.470 0.019 -0.189 0.281 152 S C -0.895 173.742 174.600 0.063 0.000 1.118 152 S CA -1.716 56.500 58.200 0.027 0.000 0.947 152 S CB 1.624 64.808 63.200 -0.026 0.000 1.053 152 S HN 0.383 8.736 8.310 0.071 0.000 0.482 153 G N 2.956 111.795 108.800 0.065 0.000 2.500 153 G HA2 0.211 4.208 3.960 0.061 0.000 0.299 153 G HA3 0.211 4.225 3.960 0.090 0.000 0.299 153 G C -3.348 171.598 174.900 0.076 0.000 1.242 153 G CA 0.748 45.892 45.100 0.073 0.000 0.859 153 G HN 0.194 8.518 8.290 0.057 0.000 0.481 154 G N -3.200 105.652 108.800 0.086 0.000 2.659 154 G HA2 0.399 4.558 3.960 0.097 0.000 0.296 154 G HA3 0.399 4.412 3.960 0.087 0.000 0.296 154 G C -1.503 173.459 174.900 0.103 0.000 1.369 154 G CA -0.473 44.682 45.100 0.093 0.000 0.937 154 G HN -0.248 8.094 8.290 0.087 0.000 0.485 155 N N -0.330 118.438 118.700 0.113 0.000 2.203 155 N HA 0.076 4.891 4.740 0.127 0.000 0.207 155 N C 1.206 176.781 175.510 0.108 0.000 1.130 155 N CA -1.166 51.958 53.050 0.123 0.000 0.861 155 N CB 1.225 39.796 38.487 0.140 0.000 1.005 155 N HN -0.222 8.227 8.380 0.115 0.000 0.507 156 G N -0.911 107.945 108.800 0.094 0.000 2.234 156 G HA2 -0.309 3.694 3.960 0.073 0.000 0.235 156 G HA3 -0.309 3.698 3.960 0.079 0.000 0.235 156 G C -0.004 174.939 174.900 0.072 0.000 0.997 156 G CA 0.789 45.936 45.100 0.079 0.000 0.623 156 G HN 0.098 8.385 8.290 0.093 0.059 0.514 157 S N -0.433 115.317 115.700 0.083 0.000 2.628 157 S HA 0.210 4.713 4.470 0.056 0.000 0.246 157 S C -0.615 174.044 174.600 0.098 0.000 1.062 157 S CA -0.055 58.188 58.200 0.071 0.000 1.028 157 S CB 1.765 64.996 63.200 0.051 0.000 0.985 157 S HN 0.281 8.935 8.310 0.097 -0.286 0.551 158 N N -0.194 118.588 118.700 0.137 0.000 2.927 158 N HA 0.155 4.991 4.740 0.161 0.000 0.248 158 N C -2.688 172.918 175.510 0.159 0.000 1.443 158 N CA -0.271 52.886 53.050 0.179 0.000 0.870 158 N CB 2.077 40.741 38.487 0.296 0.000 1.444 158 N HN -0.405 8.382 8.380 0.134 -0.327 0.519 159 D N -1.132 119.367 120.400 0.165 0.000 2.313 159 D HA 0.353 5.172 4.640 0.109 -0.114 0.247 159 D C -0.595 175.765 176.300 0.100 0.000 1.094 159 D CA 1.056 55.131 54.000 0.125 0.000 0.925 159 D CB 1.660 42.533 40.800 0.123 0.000 1.188 159 D HN -0.100 8.386 8.370 0.192 0.000 0.430 160 V N 0.122 120.076 119.914 0.067 0.000 2.482 160 V HA 0.455 5.138 4.120 0.000 -0.562 0.295 160 V C -1.941 174.165 176.094 0.020 0.000 1.026 160 V CA -1.596 60.722 62.300 0.031 0.000 0.856 160 V CB 1.831 33.681 31.823 0.045 0.000 1.001 160 V HN 0.495 8.727 8.190 0.070 0.000 0.424 161 L N 8.988 130.215 121.223 0.007 0.000 2.298 161 L HA 0.685 5.146 4.340 -0.064 -0.160 0.284 161 L C -2.101 174.737 176.870 -0.053 0.000 1.013 161 L CA -1.640 53.178 54.840 -0.038 0.000 0.824 161 L CB 3.039 45.097 42.059 -0.002 0.000 1.221 161 L HN 0.777 9.014 8.230 0.012 0.000 0.418 162 S N 6.980 122.589 115.700 -0.152 0.000 2.501 162 S HA 0.798 5.685 4.470 0.014 -0.409 0.301 162 S C -1.092 173.338 174.600 -0.284 0.000 1.096 162 S CA -0.859 57.257 58.200 -0.140 0.000 1.063 162 S CB 2.252 65.267 63.200 -0.309 0.000 1.042 162 S HN 0.659 8.877 8.310 -0.154 0.000 0.494 163 F N 3.894 123.832 119.950 -0.021 0.000 2.403 163 F HA 0.277 5.046 4.527 0.187 -0.129 0.355 163 F C -1.375 174.572 175.800 0.244 0.000 1.119 163 F CA -0.994 57.054 58.000 0.081 0.000 1.007 163 F CB 1.975 40.859 39.000 -0.192 0.000 1.194 163 F HN 0.693 9.146 8.300 0.255 0.000 0.443 164 V N 4.798 124.990 119.914 0.463 0.000 2.398 164 V HA 0.146 4.510 4.120 0.407 0.000 0.286 164 V C -1.062 175.290 176.094 0.431 0.000 1.026 164 V CA -1.658 60.858 62.300 0.359 0.000 0.868 164 V CB 1.812 33.651 31.823 0.027 0.000 0.982 164 V HN 0.465 8.919 8.190 0.441 0.000 0.443 165 A N 7.829 130.862 122.820 0.355 0.000 2.445 165 A HA 0.305 4.356 4.320 -0.448 0.000 0.242 165 A C -0.963 176.568 177.584 -0.089 0.000 1.075 165 A CA -1.961 50.012 52.037 -0.107 0.000 0.777 165 A CB -0.391 18.514 19.000 -0.159 0.000 1.013 165 A HN -0.093 8.341 8.150 0.474 0.000 0.493 166 P HA -0.056 4.318 4.420 -0.077 0.000 0.225 166 P C -0.920 176.319 177.300 -0.102 0.000 1.156 166 P CA 0.669 63.691 63.100 -0.129 0.000 0.787 166 P CB 0.649 32.246 31.700 -0.172 0.000 0.802 167 S N -2.410 113.218 115.700 -0.121 0.000 2.643 167 S HA 0.043 4.471 4.470 -0.070 0.000 0.270 167 S C -2.036 172.519 174.600 -0.076 0.000 1.166 167 S CA -1.559 56.590 58.200 -0.085 0.000 0.815 167 S CB 1.743 64.898 63.200 -0.075 0.000 1.139 167 S HN -0.745 7.435 8.310 -0.168 0.029 0.472 168 A N 0.851 123.643 122.820 -0.047 0.000 2.546 168 A HA 0.099 4.563 4.320 -0.038 -0.167 0.243 168 A C 0.220 177.876 177.584 0.121 0.000 1.063 168 A CA 0.402 52.440 52.037 0.002 0.000 0.757 168 A CB 0.366 19.349 19.000 -0.028 0.000 0.991 168 A HN 0.065 8.185 8.150 -0.050 0.000 0.503 169 I N 2.555 123.273 120.570 0.246 0.000 2.359 169 I HA 0.167 4.452 4.170 0.191 0.000 0.284 169 I C -0.268 176.258 176.117 0.682 0.000 1.018 169 I CA -0.387 61.099 61.300 0.310 0.000 1.173 169 I CB 0.147 38.171 38.000 0.041 0.000 1.326 169 I HN 0.373 8.745 8.210 0.270 0.000 0.462 170 S N 4.898 120.907 115.700 0.514 0.000 2.428 170 S HA -0.083 4.568 4.470 0.302 0.000 0.230 170 S C 0.006 174.816 174.600 0.350 0.000 1.014 170 S CA 1.671 60.096 58.200 0.374 0.000 0.957 170 S CB 0.394 63.730 63.200 0.227 0.000 0.784 170 S HN 0.639 9.177 8.310 0.380 0.000 0.499 171 G N -2.580 106.477 108.800 0.428 0.000 2.733 171 G HA2 0.254 4.644 3.960 0.415 0.000 0.297 171 G HA3 0.254 4.396 3.960 0.303 0.000 0.297 171 G C -2.611 172.642 174.900 0.589 0.000 1.452 171 G CA -0.033 45.319 45.100 0.420 0.000 0.940 171 G HN -0.730 7.777 8.290 0.420 0.035 0.547 172 W N 1.523 123.064 121.300 0.401 0.000 3.275 172 W HA 0.184 5.016 4.660 0.286 0.000 0.306 172 W C -2.972 173.790 176.519 0.404 0.000 1.259 172 W CA -0.874 56.706 57.345 0.391 0.000 1.194 172 W CB 3.999 33.727 29.460 0.447 0.000 1.375 172 W HN -0.034 8.529 8.180 0.639 0.000 0.564 173 S N 2.094 117.838 115.700 0.072 0.000 2.482 173 S HA 0.914 5.519 4.470 -0.074 -0.180 0.303 173 S C -1.669 172.599 174.600 -0.554 0.000 1.091 173 S CA -1.201 56.907 58.200 -0.154 0.000 1.057 173 S CB 2.723 65.870 63.200 -0.087 0.000 1.031 173 S HN -0.037 8.332 8.310 0.098 0.000 0.485 174 F N -1.883 117.644 119.950 -0.705 0.000 2.741 174 F HA 0.342 4.450 4.527 -0.698 0.000 0.313 174 F C -2.832 172.746 175.800 -0.369 0.000 1.153 174 F CA -1.293 56.235 58.000 -0.786 0.000 0.931 174 F CB 1.996 40.120 39.000 -1.459 0.000 1.335 174 F HN 0.275 8.225 8.300 -0.583 0.000 0.460 175 D N 0.772 121.067 120.400 -0.175 0.000 2.373 175 D HA 0.189 4.655 4.640 -0.290 0.000 0.227 175 D C 1.269 177.578 176.300 0.015 0.000 1.091 175 D CA -1.577 52.325 54.000 -0.164 0.000 0.840 175 D CB 0.762 41.518 40.800 -0.073 0.000 1.060 175 D HN 0.289 8.647 8.370 -0.020 0.000 0.502 176 V N 7.354 127.181 119.914 -0.145 0.000 2.453 176 V HA -0.508 3.803 4.120 0.319 0.000 0.252 176 V C 1.366 177.549 176.094 0.147 0.000 1.068 176 V CA 3.787 66.143 62.300 0.093 0.000 1.070 176 V CB -0.109 31.709 31.823 -0.009 0.000 0.664 176 V HN 0.459 8.448 8.190 -0.336 0.000 0.461 177 M N -0.428 119.202 119.600 0.049 0.000 2.358 177 M HA -0.371 4.137 4.480 0.047 0.000 0.264 177 M C 1.172 177.476 176.300 0.007 0.000 1.064 177 M CA 3.090 58.410 55.300 0.032 0.000 1.093 177 M CB -0.596 32.005 32.600 0.003 0.000 1.401 177 M HN -0.080 8.469 8.290 0.005 -0.256 0.440 178 D N 0.010 120.403 120.400 -0.012 0.000 2.144 178 D HA -0.260 4.305 4.640 -0.124 0.000 0.199 178 D C 2.429 178.547 176.300 -0.302 0.000 0.984 178 D CA 3.653 57.561 54.000 -0.154 0.000 0.834 178 D CB -0.645 40.032 40.800 -0.207 0.000 0.955 178 D HN -0.197 8.057 8.370 0.030 0.134 0.465 179 F N -1.108 118.740 119.950 -0.171 0.000 2.206 179 F HA -0.202 4.016 4.527 -0.516 0.000 0.298 179 F C 1.836 177.539 175.800 -0.162 0.000 1.090 179 F CA 3.501 61.288 58.000 -0.356 0.000 1.323 179 F CB 0.058 38.763 39.000 -0.492 0.000 1.028 179 F HN -0.789 7.580 8.300 0.115 0.000 0.492 180 V N 0.312 120.279 119.914 0.088 0.000 2.295 180 V HA -0.560 3.615 4.120 0.091 0.000 0.246 180 V C 1.599 177.705 176.094 0.020 0.000 1.049 180 V CA 4.894 67.235 62.300 0.069 0.000 1.024 180 V CB -0.591 31.276 31.823 0.073 0.000 0.648 180 V HN -0.152 8.107 8.190 0.115 0.000 0.447 181 R N -1.539 118.953 120.500 -0.013 0.000 2.120 181 R HA -0.390 3.935 4.340 -0.025 0.000 0.234 181 R C 2.471 178.760 176.300 -0.018 0.000 1.123 181 R CA 3.747 59.831 56.100 -0.027 0.000 0.975 181 R CB -0.409 29.867 30.300 -0.039 0.000 0.866 181 R HN 0.025 8.284 8.270 -0.018 0.000 0.446 182 A N -1.530 121.279 122.820 -0.017 0.000 1.969 182 A HA -0.169 4.173 4.320 0.036 0.000 0.218 182 A C 1.848 179.504 177.584 0.121 0.000 1.169 182 A CA 2.892 54.963 52.037 0.058 0.000 0.635 182 A CB -0.955 18.095 19.000 0.083 0.000 0.810 182 A HN -0.476 7.637 8.150 -0.062 0.000 0.445 183 T N 1.737 116.369 114.554 0.129 0.000 2.770 183 T HA -0.349 4.086 4.350 0.140 0.000 0.263 183 T C 2.000 176.691 174.700 -0.015 0.000 1.039 183 T CA 4.583 66.745 62.100 0.104 0.000 1.142 183 T CB 0.040 68.985 68.868 0.128 0.000 0.868 183 T HN -0.646 7.540 8.240 0.108 0.119 0.435 184 V N 2.405 122.288 119.914 -0.052 0.000 2.332 184 V HA -0.388 3.789 4.120 -0.185 -0.168 0.248 184 V C 2.534 178.580 176.094 -0.080 0.000 1.055 184 V CA 4.132 66.363 62.300 -0.115 0.000 1.038 184 V CB -0.514 31.243 31.823 -0.111 0.000 0.651 184 V HN -0.040 8.133 8.190 -0.029 0.000 0.450 185 A N -0.437 122.360 122.820 -0.039 0.000 2.019 185 A HA -0.169 4.129 4.320 -0.036 0.000 0.219 185 A C 0.909 178.478 177.584 -0.026 0.000 1.164 185 A CA 2.679 54.699 52.037 -0.028 0.000 0.644 185 A CB -0.660 18.334 19.000 -0.010 0.000 0.805 185 A HN -0.307 7.829 8.150 -0.024 0.000 0.449 186 R N -3.632 116.855 120.500 -0.021 0.000 2.317 186 R HA 0.020 4.346 4.340 -0.023 0.000 0.208 186 R C 0.262 176.536 176.300 -0.044 0.000 0.914 186 R CA -0.734 55.351 56.100 -0.025 0.000 1.060 186 R CB 0.165 30.456 30.300 -0.014 0.000 1.015 186 R HN -0.719 7.414 8.270 -0.012 0.130 0.498 187 G N -1.900 106.857 108.800 -0.073 0.000 2.141 187 G HA2 -0.257 3.635 3.960 -0.114 0.000 0.242 187 G HA3 -0.257 3.664 3.960 -0.065 0.000 0.242 187 G C -0.012 174.810 174.900 -0.130 0.000 0.982 187 G CA 0.430 45.473 45.100 -0.095 0.000 0.662 187 G HN -0.227 7.826 8.290 -0.079 0.190 0.527 188 L N -3.009 118.124 121.223 -0.149 0.000 2.607 188 L HA 0.079 4.358 4.340 -0.102 0.000 0.228 188 L C -1.317 175.293 176.870 -0.433 0.000 1.123 188 L CA -0.037 54.708 54.840 -0.158 0.000 0.890 188 L CB 0.513 42.544 42.059 -0.048 0.000 1.103 188 L HN -0.596 7.558 8.230 -0.127 0.000 0.468 189 A N -5.511 116.910 122.820 -0.665 0.000 2.588 189 A HA 0.177 2.914 4.320 -2.639 0.000 0.290 189 A C -2.610 174.366 177.584 -1.014 0.000 1.136 189 A CA -0.414 50.789 52.037 -1.390 0.000 0.681 189 A CB 2.309 20.832 19.000 -0.795 0.000 1.282 189 A HN -0.487 7.310 8.150 -0.475 0.068 0.421 190 E N -2.383 117.065 120.200 -1.254 0.000 2.359 190 E HA 0.324 4.459 4.350 -0.358 0.000 0.266 190 E C 0.052 176.522 176.600 -0.217 0.000 0.920 190 E CA -2.176 53.919 56.400 -0.508 0.000 0.788 190 E CB 2.484 32.041 29.700 -0.239 0.000 1.279 190 E HN 0.140 7.253 8.360 -2.079 0.000 0.438 191 N N 0.271 118.919 118.700 -0.086 0.000 2.453 191 N HA -0.294 4.424 4.740 -0.037 0.000 0.183 191 N C -0.361 175.157 175.510 0.012 0.000 1.041 191 N CA 2.680 55.712 53.050 -0.030 0.000 0.900 191 N CB -0.103 38.368 38.487 -0.027 0.000 0.961 191 N HN 0.532 8.861 8.380 -0.085 0.000 0.443 192 D N -6.499 113.947 120.400 0.077 0.000 2.368 192 D HA -0.018 4.607 4.640 -0.024 0.000 0.218 192 D C -0.510 175.891 176.300 0.169 0.000 1.112 192 D CA -1.439 52.603 54.000 0.070 0.000 0.834 192 D CB -1.274 39.576 40.800 0.083 0.000 0.953 192 D HN -0.197 8.185 8.370 0.098 0.046 0.505 193 W N -1.772 119.485 121.300 -0.071 0.000 1.966 193 W HA -0.114 4.595 4.660 0.082 0.000 0.367 193 W C -0.490 175.939 176.519 -0.150 0.000 1.451 193 W CA 0.134 57.476 57.345 -0.004 0.000 1.538 193 W CB 0.436 29.941 29.460 0.074 0.000 1.251 193 W HN -0.507 7.751 8.180 0.411 0.168 0.671 194 Y N -5.197 115.252 120.300 0.248 0.000 2.409 194 Y HA 0.360 5.172 4.550 0.146 -0.174 0.339 194 Y C -0.578 175.437 175.900 0.192 0.000 1.033 194 Y CA -0.793 57.401 58.100 0.157 0.000 1.094 194 Y CB 2.124 40.622 38.460 0.064 0.000 1.210 194 Y HN 0.671 9.260 8.280 0.514 0.000 0.456 195 L N 2.308 123.705 121.223 0.290 0.000 2.281 195 L HA 0.372 5.008 4.340 0.276 -0.130 0.285 195 L C -0.355 176.665 176.870 0.251 0.000 1.074 195 L CA -0.787 54.207 54.840 0.256 0.000 0.817 195 L CB 1.229 43.404 42.059 0.193 0.000 1.168 195 L HN 0.183 8.556 8.230 0.239 0.000 0.434 196 T N 2.822 117.524 114.554 0.246 0.000 2.978 196 T HA 0.202 4.649 4.350 0.161 0.000 0.248 196 T C -0.316 174.499 174.700 0.192 0.000 1.018 196 T CA 0.007 62.216 62.100 0.180 0.000 1.026 196 T CB 1.193 70.123 68.868 0.103 0.000 1.032 196 T HN 0.776 9.184 8.240 0.280 0.000 0.485 197 S N 0.033 115.891 115.700 0.264 0.000 2.567 197 S HA 0.596 5.376 4.470 0.280 -0.141 0.270 197 S C -2.156 172.641 174.600 0.329 0.000 1.152 197 S CA -0.307 58.061 58.200 0.280 0.000 0.835 197 S CB 2.904 66.205 63.200 0.168 0.000 1.115 197 S HN -0.796 7.701 8.310 0.312 0.000 0.459 198 V N 2.191 122.316 119.914 0.351 0.000 2.409 198 V HA 0.358 4.698 4.120 0.367 0.000 0.290 198 V C -1.578 174.760 176.094 0.407 0.000 1.017 198 V CA -0.944 61.589 62.300 0.388 0.000 0.841 198 V CB 1.045 33.096 31.823 0.380 0.000 1.003 198 V HN 0.521 8.936 8.190 0.375 0.000 0.426 199 Q N 5.982 125.958 119.800 0.294 0.000 2.387 199 Q HA 0.914 5.450 4.340 0.044 -0.170 0.273 199 Q C -1.782 174.118 176.000 -0.167 0.000 1.089 199 Q CA -2.441 53.426 55.803 0.107 0.000 0.824 199 Q CB 4.496 33.363 28.738 0.215 0.000 1.367 199 Q HN 0.711 9.173 8.270 0.320 0.000 0.443 200 A N 0.069 122.579 122.820 -0.516 0.000 2.455 200 A HA 0.877 5.053 4.320 -0.501 -0.157 0.300 200 A C -2.079 175.210 177.584 -0.491 0.000 1.040 200 A CA -1.377 50.245 52.037 -0.691 0.000 0.697 200 A CB 3.530 21.786 19.000 -1.240 0.000 1.265 200 A HN 0.563 8.362 8.150 -0.584 0.000 0.407 201 G N 0.968 109.562 108.800 -0.343 0.000 2.512 201 G HA2 0.669 4.430 3.960 -0.331 0.000 0.186 201 G HA3 0.669 4.548 3.960 -0.462 -0.197 0.186 201 G C -2.911 171.704 174.900 -0.475 0.000 1.189 201 G CA 0.964 45.827 45.100 -0.394 0.000 0.994 201 G HN 0.214 8.398 8.290 -0.177 0.000 0.506 202 F N -2.174 117.840 119.950 0.106 0.000 2.588 202 F HA 0.568 5.352 4.527 0.193 -0.141 0.310 202 F C -1.561 174.380 175.800 0.235 0.000 1.082 202 F CA -1.215 56.892 58.000 0.178 0.000 0.929 202 F CB 4.945 44.011 39.000 0.111 0.000 1.254 202 F HN -0.128 8.176 8.300 0.008 0.000 0.455 203 E N 1.490 121.912 120.200 0.371 0.000 2.063 203 E HA 0.716 5.328 4.350 0.118 -0.191 0.265 203 E C -2.161 174.503 176.600 0.107 0.000 0.919 203 E CA -3.353 53.122 56.400 0.125 0.000 0.756 203 E CB 1.691 31.354 29.700 -0.061 0.000 1.120 203 E HN -0.093 8.634 8.360 0.332 -0.168 0.414 204 P HA 0.347 5.078 4.420 0.328 -0.115 0.294 204 P C -1.270 176.004 177.300 -0.044 0.000 1.294 204 P CA -0.872 62.296 63.100 0.114 0.000 0.827 204 P CB 1.686 33.398 31.700 0.019 0.000 0.992 205 W N 0.241 121.552 121.300 0.019 0.000 2.699 205 W HA 0.088 4.725 4.660 -0.039 0.000 0.265 205 W C -0.952 175.559 176.519 -0.014 0.000 1.210 205 W CA 0.858 58.195 57.345 -0.013 0.000 1.414 205 W CB 2.874 32.331 29.460 -0.005 0.000 1.043 205 W HN 0.773 9.318 8.180 0.609 0.000 0.599 206 Q N -1.931 118.012 119.800 0.238 0.000 2.304 206 Q HA 0.346 4.742 4.340 0.094 0.000 0.270 206 Q C -0.598 175.454 176.000 0.087 0.000 1.035 206 Q CA -1.040 54.840 55.803 0.127 0.000 0.781 206 Q CB 2.990 31.795 28.738 0.111 0.000 1.261 206 Q HN -0.654 7.790 8.270 0.289 0.000 0.444 207 N N 5.971 124.689 118.700 0.030 0.000 1.220 207 N HA -0.427 4.435 4.740 -0.021 -0.135 0.114 207 N C 0.300 175.784 175.510 -0.043 0.000 0.835 207 N CA 2.101 55.147 53.050 -0.008 0.000 0.863 207 N CB -0.904 37.583 38.487 0.000 0.000 0.992 207 N HN 0.041 8.435 8.380 0.023 0.000 0.632 208 G N -2.090 106.648 108.800 -0.102 0.000 2.421 208 G HA2 -0.286 3.479 3.960 -0.325 0.000 0.188 208 G HA3 -0.286 3.562 3.960 -0.186 0.000 0.188 208 G C -1.578 173.179 174.900 -0.239 0.000 1.001 208 G CA -0.295 44.674 45.100 -0.218 0.000 0.693 208 G HN 0.346 8.580 8.290 -0.093 0.000 0.479 209 A N 1.298 124.027 122.820 -0.151 0.000 2.540 209 A HA -0.357 4.029 4.320 -0.129 -0.143 0.239 209 A C 1.082 178.570 177.584 -0.159 0.000 1.061 209 A CA 1.104 53.062 52.037 -0.132 0.000 0.758 209 A CB -0.229 18.722 19.000 -0.083 0.000 0.991 209 A HN -0.328 7.752 8.150 -0.117 0.000 0.502 210 G N 3.458 112.164 108.800 -0.157 0.000 2.254 210 G HA2 -0.391 3.499 3.960 -0.115 0.000 0.225 210 G HA3 -0.391 3.486 3.960 -0.138 0.000 0.225 210 G C -0.682 174.078 174.900 -0.234 0.000 1.003 210 G CA -0.357 44.651 45.100 -0.154 0.000 0.622 210 G HN 0.555 8.762 8.290 -0.138 0.000 0.507 211 L N 1.601 122.579 121.223 -0.408 0.000 2.485 211 L HA -0.131 4.021 4.340 -0.564 -0.151 0.275 211 L C -1.450 175.157 176.870 -0.440 0.000 1.207 211 L CA 0.723 55.150 54.840 -0.688 0.000 0.855 211 L CB 0.198 41.386 42.059 -1.453 0.000 1.114 211 L HN -0.692 7.215 8.230 -0.416 0.074 0.485 212 A N 1.422 124.122 122.820 -0.201 0.000 2.549 212 A HA 0.667 4.950 4.320 -0.269 -0.124 0.297 212 A C -2.083 175.511 177.584 0.017 0.000 1.061 212 A CA -1.130 50.827 52.037 -0.133 0.000 0.690 212 A CB 4.081 23.000 19.000 -0.137 0.000 1.287 212 A HN 0.349 8.435 8.150 -0.107 0.000 0.402 213 V N 2.477 122.116 119.914 -0.459 0.000 2.334 213 V HA 0.247 4.263 4.120 -0.359 -0.111 0.267 213 V C -0.042 175.857 176.094 -0.324 0.000 1.040 213 V CA -0.894 61.117 62.300 -0.481 0.000 0.866 213 V CB -0.532 30.855 31.823 -0.726 0.000 1.019 213 V HN 0.056 7.701 8.190 -0.907 0.000 0.468 214 N N 8.403 126.983 118.700 -0.200 0.000 2.216 214 N HA -0.116 4.558 4.740 -0.111 0.000 0.183 214 N C -0.512 174.947 175.510 -0.086 0.000 1.017 214 N CA 2.572 55.550 53.050 -0.119 0.000 0.861 214 N CB 1.033 39.473 38.487 -0.080 0.000 0.986 214 N HN 0.502 8.765 8.380 -0.194 0.000 0.428 215 S N -3.733 111.911 115.700 -0.093 0.000 2.547 215 S HA 0.658 5.357 4.470 -0.006 -0.233 0.270 215 S C -2.130 172.463 174.600 -0.012 0.000 1.150 215 S CA -0.704 57.477 58.200 -0.032 0.000 0.850 215 S CB 3.067 66.260 63.200 -0.012 0.000 1.118 215 S HN -0.744 7.484 8.310 -0.137 0.000 0.461 216 F N 1.661 121.496 119.950 -0.191 0.000 2.628 216 F HA 0.770 5.355 4.527 -0.243 -0.205 0.309 216 F C -2.310 173.311 175.800 -0.297 0.000 1.108 216 F CA -0.689 57.141 58.000 -0.282 0.000 0.971 216 F CB 4.201 42.957 39.000 -0.405 0.000 1.279 216 F HN -0.370 7.971 8.300 0.068 0.000 0.441 217 S N 3.944 119.042 115.700 -1.004 0.000 2.540 217 S HA 0.335 4.383 4.470 -0.704 0.000 0.275 217 S C -2.245 171.729 174.600 -1.044 0.000 1.123 217 S CA -1.132 56.570 58.200 -0.831 0.000 0.907 217 S CB 2.014 65.041 63.200 -0.288 0.000 1.081 217 S HN 0.426 8.146 8.310 -0.982 0.000 0.476 218 S N 5.537 120.896 115.700 -0.569 0.000 2.603 218 S HA 0.744 5.192 4.470 -0.341 -0.182 0.274 218 S C -1.448 173.150 174.600 -0.005 0.000 1.168 218 S CA -0.598 57.425 58.200 -0.295 0.000 0.963 218 S CB 2.133 65.225 63.200 -0.181 0.000 1.078 218 S HN 0.158 8.348 8.310 -0.201 0.000 0.477 219 T N 8.071 122.600 114.554 -0.041 0.000 2.900 219 T HA 0.308 4.683 4.350 0.040 0.000 0.295 219 T C -2.372 172.325 174.700 -0.005 0.000 1.044 219 T CA -0.727 61.373 62.100 0.000 0.000 0.995 219 T CB 2.969 71.823 68.868 -0.023 0.000 1.072 219 T HN 0.342 8.520 8.240 -0.103 0.000 0.473 220 V N 3.325 123.252 119.914 0.022 0.000 2.380 220 V HA 0.311 4.553 4.120 0.007 -0.118 0.286 220 V C -1.252 174.853 176.094 0.018 0.000 1.015 220 V CA -1.640 60.675 62.300 0.025 0.000 0.834 220 V CB 0.326 32.186 31.823 0.061 0.000 1.009 220 V HN 0.420 8.629 8.190 0.033 0.000 0.428 221 E N 8.219 128.421 120.200 0.003 0.000 2.216 221 E HA 0.285 4.638 4.350 0.004 0.000 0.279 221 E C -0.645 175.958 176.600 0.004 0.000 0.997 221 E CA -1.169 55.232 56.400 0.001 0.000 0.817 221 E CB 1.928 31.622 29.700 -0.011 0.000 1.096 221 E HN 0.388 8.745 8.360 -0.006 0.000 0.393 222 T N 0.000 114.558 114.554 0.007 0.000 3.816 222 T HA 0.000 4.513 4.350 0.007 -0.159 0.228 222 T CA 0.000 62.105 62.100 0.009 0.000 1.349 222 T CB 0.000 68.878 68.868 0.016 0.000 0.612 222 T HN 0.000 8.244 8.240 0.007 0.000 0.658