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 2o2n_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSAGGGGGGG GMAXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYG 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 6 S HA 0.000 4.498 4.470 0.047 0.000 0.327 6 S C 0.000 174.637 174.600 0.062 0.000 1.055 6 S CA 0.000 58.236 58.200 0.060 0.000 1.107 6 S CB 0.000 63.245 63.200 0.075 0.000 0.593 7 Q N 4.042 123.871 119.800 0.047 0.000 2.181 7 Q HA -0.337 4.031 4.340 0.046 0.000 0.205 7 Q C 1.747 177.768 176.000 0.035 0.000 0.980 7 Q CA 2.877 58.704 55.803 0.040 0.000 0.862 7 Q CB -0.235 28.520 28.738 0.029 0.000 0.905 7 Q HN 0.712 9.007 8.270 0.041 0.000 0.429 8 S N -0.921 114.800 115.700 0.034 0.000 2.368 8 S HA -0.411 4.056 4.470 -0.005 0.000 0.226 8 S C 2.045 176.641 174.600 -0.007 0.000 1.044 8 S CA 2.651 60.858 58.200 0.011 0.000 1.062 8 S CB -0.724 62.493 63.200 0.028 0.000 0.931 8 S HN 0.239 8.555 8.310 0.041 0.019 0.440 9 N N 2.276 121.004 118.700 0.047 0.000 2.069 9 N HA -0.324 4.417 4.740 0.001 0.000 0.191 9 N C 1.892 177.450 175.510 0.080 0.000 1.031 9 N CA 2.896 55.992 53.050 0.077 0.000 0.852 9 N CB -0.542 38.053 38.487 0.180 0.000 1.018 9 N HN -0.605 7.822 8.380 0.079 0.000 0.423 10 R N 0.269 120.823 120.500 0.089 0.000 2.117 10 R HA -0.454 3.969 4.340 0.138 0.000 0.243 10 R C 1.952 178.282 176.300 0.050 0.000 1.143 10 R CA 3.634 59.789 56.100 0.092 0.000 0.968 10 R CB -0.094 30.251 30.300 0.075 0.000 0.863 10 R HN -0.625 7.697 8.270 0.086 0.000 0.444 11 E N -0.915 119.291 120.200 0.009 0.000 2.072 11 E HA -0.244 4.102 4.350 -0.005 0.000 0.191 11 E C 2.359 178.924 176.600 -0.058 0.000 0.985 11 E CA 3.114 59.501 56.400 -0.021 0.000 0.801 11 E CB -0.458 29.220 29.700 -0.037 0.000 0.750 11 E HN -0.413 7.830 8.360 0.009 0.122 0.452 12 L N -1.655 119.499 121.223 -0.114 0.000 2.046 12 L HA -0.410 3.793 4.340 -0.229 0.000 0.208 12 L C 2.156 178.904 176.870 -0.203 0.000 1.077 12 L CA 2.860 57.560 54.840 -0.234 0.000 0.747 12 L CB -0.402 41.410 42.059 -0.410 0.000 0.896 12 L HN -0.478 7.595 8.230 -0.099 0.097 0.432 13 V N -0.093 119.790 119.914 -0.052 0.000 2.261 13 V HA -0.569 3.548 4.120 -0.005 0.000 0.246 13 V C 2.036 178.182 176.094 0.086 0.000 1.047 13 V CA 5.068 67.412 62.300 0.074 0.000 1.015 13 V CB -0.286 31.686 31.823 0.250 0.000 0.642 13 V HN -0.356 7.845 8.190 0.018 0.000 0.446 14 V N -0.470 119.480 119.914 0.061 0.000 2.392 14 V HA -0.605 3.552 4.120 0.062 0.000 0.249 14 V C 1.582 177.703 176.094 0.044 0.000 1.059 14 V CA 5.152 67.482 62.300 0.050 0.000 1.051 14 V CB -0.345 31.496 31.823 0.030 0.000 0.658 14 V HN -0.480 7.742 8.190 0.053 0.000 0.455 15 D N 0.365 120.775 120.400 0.018 0.000 2.103 15 D HA -0.200 4.446 4.640 0.011 0.000 0.199 15 D C 2.063 178.390 176.300 0.046 0.000 0.978 15 D CA 2.403 56.407 54.000 0.006 0.000 0.829 15 D CB 0.097 40.869 40.800 -0.046 0.000 0.981 15 D HN -0.367 7.986 8.370 -0.006 0.013 0.464 16 F N 1.554 121.432 119.950 -0.120 0.000 2.102 16 F HA -0.447 4.063 4.527 -0.027 0.000 0.298 16 F C 1.644 177.472 175.800 0.046 0.000 1.105 16 F CA 3.803 61.754 58.000 -0.081 0.000 1.239 16 F CB 0.272 39.091 39.000 -0.301 0.000 0.991 16 F HN 0.172 8.403 8.300 0.073 0.113 0.474 17 L N -2.536 118.859 121.223 0.286 0.000 2.012 17 L HA -0.609 3.894 4.340 0.272 0.000 0.210 17 L C 2.014 178.930 176.870 0.077 0.000 1.073 17 L CA 3.481 58.440 54.840 0.198 0.000 0.748 17 L CB -0.549 41.601 42.059 0.151 0.000 0.891 17 L HN 0.564 8.847 8.230 0.269 0.109 0.431 18 S N -0.288 115.450 115.700 0.063 0.000 2.370 18 S HA -0.458 4.031 4.470 0.031 0.000 0.226 18 S C 2.019 176.634 174.600 0.026 0.000 1.033 18 S CA 3.085 61.309 58.200 0.040 0.000 1.011 18 S CB -0.307 62.917 63.200 0.040 0.000 0.852 18 S HN -0.353 8.003 8.310 0.076 0.000 0.457 19 Y N 3.905 124.135 120.300 -0.117 0.000 2.224 19 Y HA -0.412 4.070 4.550 -0.114 0.000 0.289 19 Y C 1.526 177.320 175.900 -0.177 0.000 1.146 19 Y CA 3.033 61.033 58.100 -0.166 0.000 1.182 19 Y CB -0.016 38.291 38.460 -0.256 0.000 0.983 19 Y HN -0.050 8.293 8.280 0.105 0.000 0.524 20 K N -0.947 119.291 120.400 -0.269 0.000 2.057 20 K HA -0.328 3.737 4.320 -0.425 0.000 0.206 20 K C 2.480 178.980 176.600 -0.167 0.000 1.050 20 K CA 2.849 58.973 56.287 -0.271 0.000 0.935 20 K CB -0.346 32.097 32.500 -0.096 0.000 0.715 20 K HN -0.414 7.652 8.250 -0.142 0.099 0.439 21 L N -2.105 119.079 121.223 -0.064 0.000 2.072 21 L HA -0.305 4.095 4.340 0.099 0.000 0.205 21 L C 2.288 179.139 176.870 -0.031 0.000 1.079 21 L CA 3.037 57.899 54.840 0.036 0.000 0.752 21 L CB -0.156 41.958 42.059 0.092 0.000 0.906 21 L HN -0.121 8.003 8.230 -0.045 0.079 0.436 22 S N -0.375 115.272 115.700 -0.088 0.000 2.400 22 S HA -0.304 4.403 4.470 -0.054 -0.269 0.232 22 S C 2.554 177.041 174.600 -0.189 0.000 1.025 22 S CA 2.552 60.688 58.200 -0.107 0.000 0.993 22 S CB -0.323 62.827 63.200 -0.083 0.000 0.808 22 S HN 0.354 8.504 8.310 -0.088 0.107 0.478 23 Q N 0.316 119.939 119.800 -0.295 0.000 2.224 23 Q HA -0.196 3.976 4.340 -0.280 0.000 0.203 23 Q C 0.900 176.761 176.000 -0.231 0.000 0.970 23 Q CA 2.467 58.088 55.803 -0.304 0.000 0.865 23 Q CB 0.244 28.736 28.738 -0.409 0.000 0.922 23 Q HN -0.566 7.378 8.270 -0.346 0.119 0.445 24 K N -3.611 116.639 120.400 -0.251 0.000 2.446 24 K HA 0.117 4.274 4.320 -0.271 0.000 0.203 24 K C 0.422 176.719 176.600 -0.505 0.000 1.027 24 K CA -1.022 55.057 56.287 -0.347 0.000 1.166 24 K CB -0.223 32.054 32.500 -0.371 0.000 0.869 24 K HN -0.562 7.408 8.250 -0.225 0.145 0.504 25 G N -0.884 107.725 108.800 -0.318 0.000 2.454 25 G HA2 -0.409 3.457 3.960 -0.158 0.000 0.225 25 G HA3 -0.409 3.369 3.960 -0.304 0.000 0.225 25 G C -0.576 174.240 174.900 -0.141 0.000 1.138 25 G CA 0.589 45.539 45.100 -0.250 0.000 0.667 25 G HN -0.174 7.791 8.290 -0.236 0.183 0.512 26 Y N 1.953 122.221 120.300 -0.054 0.000 2.151 26 Y HA -0.177 4.348 4.550 -0.041 0.000 0.367 26 Y C -0.625 175.247 175.900 -0.047 0.000 1.247 26 Y CA -0.321 57.750 58.100 -0.048 0.000 1.655 26 Y CB 0.176 38.606 38.460 -0.050 0.000 1.401 26 Y HN -0.859 6.910 8.280 -0.691 0.097 0.725 27 S N -2.523 113.269 115.700 0.154 0.000 2.588 27 S HA 0.157 4.657 4.470 0.050 0.000 0.269 27 S C -1.068 173.553 174.600 0.034 0.000 1.157 27 S CA -0.708 57.529 58.200 0.063 0.000 0.824 27 S CB 2.847 66.071 63.200 0.040 0.000 1.126 27 S HN -0.066 8.348 8.310 0.172 0.000 0.464 28 A N 0.551 123.383 122.820 0.019 0.000 2.483 28 A HA 0.208 4.526 4.320 -0.002 0.000 0.306 28 A C -1.694 175.895 177.584 0.007 0.000 1.137 28 A CA -0.242 51.799 52.037 0.006 0.000 0.626 28 A CB 0.700 19.702 19.000 0.002 0.000 1.352 28 A HN 0.358 8.520 8.150 0.021 0.000 0.508 29 G N 0.301 109.103 108.800 0.003 0.000 2.687 29 G HA2 -0.098 3.864 3.960 0.003 0.000 0.288 29 G HA3 -0.098 3.863 3.960 0.002 0.000 0.288 29 G C 0.299 175.204 174.900 0.009 0.000 0.713 29 G CA -0.058 45.044 45.100 0.004 0.000 2.023 29 G HN 0.087 8.375 8.290 -0.002 0.000 0.529 30 G N 1.911 110.717 108.800 0.011 0.000 2.690 30 G HA2 -0.154 3.818 3.960 0.021 0.000 0.239 30 G HA3 -0.154 3.814 3.960 0.015 0.000 0.239 30 G C -0.876 174.028 174.900 0.007 0.000 1.233 30 G CA -0.065 45.043 45.100 0.014 0.000 0.847 30 G HN -0.452 7.826 8.290 0.010 0.018 0.588 31 G N -3.064 105.737 108.800 0.002 0.000 5.084 31 G HA2 0.110 4.065 3.960 -0.008 0.000 0.241 31 G HA3 0.110 4.063 3.960 -0.011 0.000 0.241 31 G C -1.559 173.328 174.900 -0.022 0.000 0.918 31 G CA 0.080 45.174 45.100 -0.010 0.000 0.754 31 G HN 0.098 8.392 8.290 0.007 0.000 0.478 32 G N -0.844 107.944 108.800 -0.018 0.000 3.860 32 G HA2 0.142 4.194 3.960 -0.046 0.000 0.269 32 G HA3 0.142 4.085 3.960 -0.029 0.000 0.269 32 G C -0.162 174.724 174.900 -0.024 0.000 1.112 32 G CA -1.205 43.877 45.100 -0.030 0.000 1.674 32 G HN -0.242 8.044 8.290 -0.008 0.000 0.628 33 G N 1.533 110.318 108.800 -0.024 0.000 3.465 33 G HA2 -0.095 3.853 3.960 -0.020 0.000 0.219 33 G HA3 -0.095 3.857 3.960 -0.014 0.000 0.219 33 G C 0.131 175.022 174.900 -0.015 0.000 0.984 33 G CA 0.244 45.334 45.100 -0.018 0.000 0.864 33 G HN -0.726 7.487 8.290 -0.027 0.061 0.485 34 G N 1.503 110.295 108.800 -0.014 0.000 2.806 34 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.214 34 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.214 34 G C 0.414 175.307 174.900 -0.011 0.000 1.331 34 G CA 0.838 45.932 45.100 -0.010 0.000 0.807 34 G HN -0.100 8.182 8.290 -0.014 0.000 0.644 35 G N 0.316 109.108 108.800 -0.015 0.000 2.529 35 G HA2 0.001 3.955 3.960 -0.009 0.000 0.234 35 G HA3 0.001 4.158 3.960 -0.016 -0.207 0.234 35 G C -1.338 173.551 174.900 -0.018 0.000 1.527 35 G CA -0.512 44.580 45.100 -0.014 0.000 1.062 35 G HN -0.230 8.118 8.290 -0.017 -0.068 0.558 36 G N -3.266 105.522 108.800 -0.019 0.000 2.890 36 G HA2 0.218 4.168 3.960 -0.016 0.000 0.189 36 G HA3 0.218 4.171 3.960 -0.012 0.000 0.189 36 G C -0.555 174.325 174.900 -0.033 0.000 1.342 36 G CA -1.122 43.967 45.100 -0.019 0.000 1.026 36 G HN 0.010 8.289 8.290 -0.019 0.000 0.579 37 M N -3.109 116.475 119.600 -0.026 0.000 2.461 37 M HA -0.348 4.122 4.480 -0.016 0.000 0.203 37 M C -0.834 175.436 176.300 -0.050 0.000 0.428 37 M CA 0.011 55.288 55.300 -0.039 0.000 0.509 37 M CB -1.742 30.811 32.600 -0.077 0.000 1.851 37 M HN 0.175 8.458 8.290 -0.013 0.000 0.834 90 V N 1.314 121.235 119.914 0.012 0.000 2.295 90 V HA -0.593 3.610 4.120 0.138 0.000 0.246 90 V C 1.653 177.711 176.094 -0.060 0.000 1.049 90 V CA 3.221 65.523 62.300 0.003 0.000 1.024 90 V CB -0.100 31.646 31.823 -0.128 0.000 0.648 90 V HN 0.066 8.253 8.190 -0.004 0.000 0.447 91 K N -0.710 119.624 120.400 -0.109 0.000 2.032 91 K HA -0.459 3.755 4.320 -0.176 0.000 0.209 91 K C 2.021 178.567 176.600 -0.091 0.000 1.048 91 K CA 3.879 60.089 56.287 -0.128 0.000 0.927 91 K CB -0.506 31.920 32.500 -0.123 0.000 0.712 91 K HN -0.233 7.955 8.250 -0.102 0.000 0.441 92 Q N -0.746 119.014 119.800 -0.068 0.000 2.002 92 Q HA -0.386 3.866 4.340 -0.147 0.000 0.204 92 Q C 1.818 177.819 176.000 0.001 0.000 0.988 92 Q CA 3.451 59.211 55.803 -0.071 0.000 0.843 92 Q CB -0.118 28.593 28.738 -0.046 0.000 0.908 92 Q HN -0.475 7.761 8.270 -0.056 0.000 0.420 93 A N -0.908 121.964 122.820 0.086 0.000 1.948 93 A HA -0.306 4.086 4.320 0.120 0.000 0.220 93 A C 2.116 179.915 177.584 0.359 0.000 1.177 93 A CA 2.934 55.089 52.037 0.196 0.000 0.636 93 A CB -0.620 18.533 19.000 0.255 0.000 0.815 93 A HN -0.025 8.167 8.150 0.071 0.000 0.449 94 L N -0.982 120.436 121.223 0.324 0.000 2.005 94 L HA -0.356 4.316 4.340 0.554 0.000 0.207 94 L C 1.790 178.843 176.870 0.305 0.000 1.072 94 L CA 3.293 58.335 54.840 0.337 0.000 0.744 94 L CB -0.284 41.816 42.059 0.069 0.000 0.895 94 L HN -0.034 8.206 8.230 0.190 0.104 0.433 95 R N -1.202 119.333 120.500 0.058 0.000 2.096 95 R HA -0.509 3.707 4.340 -0.206 0.000 0.240 95 R C 2.771 179.066 176.300 -0.008 0.000 1.139 95 R CA 4.336 60.316 56.100 -0.200 0.000 0.952 95 R CB -0.379 29.474 30.300 -0.745 0.000 0.854 95 R HN 0.111 8.370 8.270 -0.019 0.000 0.436 96 E N -1.694 118.525 120.200 0.031 0.000 2.051 96 E HA -0.316 4.085 4.350 0.086 0.000 0.192 96 E C 2.071 178.790 176.600 0.198 0.000 0.991 96 E CA 3.101 59.560 56.400 0.100 0.000 0.799 96 E CB -0.222 29.524 29.700 0.076 0.000 0.748 96 E HN -0.203 8.159 8.360 0.003 0.000 0.449 97 A N -1.186 121.798 122.820 0.273 0.000 1.940 97 A HA -0.208 4.283 4.320 0.287 0.000 0.219 97 A C 2.487 180.301 177.584 0.383 0.000 1.176 97 A CA 2.735 54.979 52.037 0.345 0.000 0.631 97 A CB -0.731 18.570 19.000 0.502 0.000 0.814 97 A HN -0.114 8.141 8.150 0.282 0.064 0.446 98 G N -2.331 106.725 108.800 0.426 0.000 2.408 98 G HA2 -0.371 3.872 3.960 0.472 0.000 0.217 98 G HA3 -0.371 3.962 3.960 0.621 0.000 0.217 98 G C 0.865 176.003 174.900 0.398 0.000 1.150 98 G CA 1.807 47.203 45.100 0.493 0.000 0.776 98 G HN 0.261 8.691 8.290 0.418 0.111 0.542 99 D N 2.222 122.799 120.400 0.295 0.000 2.092 99 D HA -0.319 4.440 4.640 0.199 0.000 0.193 99 D C 2.181 178.592 176.300 0.186 0.000 0.994 99 D CA 4.040 58.170 54.000 0.217 0.000 0.828 99 D CB -0.337 40.573 40.800 0.184 0.000 0.963 99 D HN -0.540 7.913 8.370 0.279 0.085 0.450 100 E N -0.355 119.964 120.200 0.198 0.000 2.153 100 E HA -0.281 4.133 4.350 0.107 0.000 0.194 100 E C 1.925 178.627 176.600 0.170 0.000 0.988 100 E CA 2.780 59.276 56.400 0.161 0.000 0.811 100 E CB -0.133 29.669 29.700 0.171 0.000 0.746 100 E HN -0.706 7.783 8.360 0.214 0.000 0.466 101 F N 0.010 120.015 119.950 0.091 0.000 2.025 101 F HA -0.392 4.163 4.527 0.047 0.000 0.297 101 F C 1.486 177.246 175.800 -0.066 0.000 1.132 101 F CA 3.344 61.376 58.000 0.053 0.000 1.191 101 F CB 0.082 39.160 39.000 0.130 0.000 0.963 101 F HN -0.553 7.880 8.300 0.421 0.119 0.481 102 E N -2.667 117.521 120.200 -0.020 0.000 2.051 102 E HA -0.413 3.430 4.350 -0.844 0.000 0.192 102 E C 1.253 177.573 176.600 -0.467 0.000 0.991 102 E CA 2.577 58.707 56.400 -0.451 0.000 0.799 102 E CB 0.148 29.711 29.700 -0.228 0.000 0.748 102 E HN -0.709 7.795 8.360 0.240 0.000 0.449 103 L N -1.944 119.171 121.223 -0.179 0.000 1.951 103 L HA -0.359 3.913 4.340 -0.113 0.000 0.222 103 L C 0.091 176.895 176.870 -0.110 0.000 1.078 103 L CA 2.715 57.490 54.840 -0.109 0.000 0.778 103 L CB 0.346 42.395 42.059 -0.016 0.000 0.893 103 L HN -0.632 7.556 8.230 -0.070 0.000 0.436 104 R N -4.483 115.981 120.500 -0.061 0.000 2.893 104 R HA -0.208 4.133 4.340 0.002 0.000 0.279 104 R C -1.114 175.198 176.300 0.020 0.000 1.076 104 R CA 0.560 56.658 56.100 -0.002 0.000 1.203 104 R CB 0.261 30.600 30.300 0.065 0.000 1.137 104 R HN -0.467 7.782 8.270 -0.035 0.000 0.541 105 Y N -2.914 117.308 120.300 -0.130 0.000 2.680 105 Y HA -0.302 4.203 4.550 -0.075 0.000 0.041 105 Y C -1.074 174.778 175.900 -0.079 0.000 1.876 105 Y CA 0.664 58.692 58.100 -0.120 0.000 1.286 105 Y CB -0.289 38.048 38.460 -0.204 0.000 1.942 105 Y HN 0.059 8.379 8.280 0.067 0.000 0.280 106 R N 3.507 123.986 120.500 -0.036 0.000 2.070 106 R HA -0.211 4.154 4.340 0.042 0.000 0.227 106 R C 0.786 177.155 176.300 0.116 0.000 1.147 106 R CA 2.236 58.351 56.100 0.024 0.000 0.924 106 R CB 0.318 30.604 30.300 -0.024 0.000 0.827 106 R HN 0.095 8.264 8.270 -0.169 0.000 0.431 107 R N -1.859 118.690 120.500 0.082 0.000 2.517 107 R HA 0.021 4.451 4.340 0.149 0.000 0.250 107 R C -0.800 175.645 176.300 0.240 0.000 1.213 107 R CA -0.612 55.568 56.100 0.133 0.000 1.146 107 R CB 0.536 30.874 30.300 0.063 0.000 1.279 107 R HN -0.392 7.874 8.270 -0.006 0.000 0.597 108 A N -0.441 122.497 122.820 0.197 0.000 2.108 108 A HA -0.242 4.160 4.320 0.137 0.000 0.270 108 A C -1.988 175.768 177.584 0.286 0.000 1.390 108 A CA 0.979 53.142 52.037 0.209 0.000 0.729 108 A CB -0.483 18.669 19.000 0.253 0.000 1.185 108 A HN 0.360 8.589 8.150 0.133 0.000 0.318 109 F N -3.333 116.652 119.950 0.058 0.000 1.682 109 F HA -0.098 4.471 4.527 0.070 0.000 0.284 109 F C -1.366 174.476 175.800 0.071 0.000 1.227 109 F CA 0.698 58.730 58.000 0.053 0.000 1.277 109 F CB 0.022 39.028 39.000 0.010 0.000 1.966 109 F HN -0.397 7.981 8.300 0.129 0.000 0.149 110 S N 1.772 116.956 115.700 -0.860 0.000 2.406 110 S HA -0.212 3.491 4.470 -1.279 0.000 0.228 110 S C 1.376 175.777 174.600 -0.331 0.000 1.020 110 S CA 2.540 60.225 58.200 -0.858 0.000 0.965 110 S CB 0.101 63.004 63.200 -0.496 0.000 0.798 110 S HN 0.107 8.246 8.310 -0.286 0.000 0.488 111 D N 0.474 120.778 120.400 -0.160 0.000 2.162 111 D HA -0.031 4.569 4.640 -0.067 0.000 0.205 111 D C 1.932 178.211 176.300 -0.034 0.000 0.964 111 D CA 2.320 56.280 54.000 -0.067 0.000 0.847 111 D CB 0.010 40.795 40.800 -0.025 0.000 0.988 111 D HN -0.081 8.216 8.370 -0.122 0.000 0.480 112 L N -2.049 119.172 121.223 -0.003 0.000 1.990 112 L HA -0.281 4.090 4.340 0.053 0.000 0.213 112 L C 2.466 179.403 176.870 0.113 0.000 1.072 112 L CA 3.353 58.234 54.840 0.069 0.000 0.755 112 L CB -0.801 41.335 42.059 0.128 0.000 0.889 112 L HN -0.090 8.135 8.230 -0.008 0.000 0.432 113 T N -2.925 111.654 114.554 0.041 0.000 2.778 113 T HA -0.397 3.911 4.350 -0.071 0.000 0.269 113 T C 1.905 176.614 174.700 0.015 0.000 1.050 113 T CA 3.508 65.589 62.100 -0.033 0.000 1.137 113 T CB -0.821 67.965 68.868 -0.136 0.000 0.860 113 T HN -0.336 7.887 8.240 -0.028 0.000 0.468 114 S N -0.930 114.782 115.700 0.021 0.000 2.436 114 S HA -0.185 4.457 4.470 0.285 0.000 0.228 114 S C 0.741 175.237 174.600 -0.175 0.000 1.014 114 S CA 1.139 59.373 58.200 0.055 0.000 0.950 114 S CB -0.225 63.012 63.200 0.062 0.000 0.784 114 S HN -0.556 7.611 8.310 -0.017 0.133 0.504 115 Q N -1.362 118.401 119.800 -0.062 0.000 2.133 115 Q HA -0.311 3.964 4.340 -0.108 0.000 0.208 115 Q C 0.287 176.224 176.000 -0.105 0.000 0.991 115 Q CA 1.811 57.571 55.803 -0.072 0.000 0.867 115 Q CB 0.414 29.157 28.738 0.009 0.000 0.911 115 Q HN -0.285 7.830 8.270 0.002 0.157 0.417 116 L N -2.775 118.449 121.223 0.001 0.000 2.356 116 L HA 0.213 4.549 4.340 -0.007 0.000 0.277 116 L C -1.529 175.418 176.870 0.127 0.000 0.996 116 L CA -0.421 54.464 54.840 0.074 0.000 0.822 116 L CB 1.885 44.118 42.059 0.290 0.000 1.256 116 L HN -0.962 7.309 8.230 0.086 0.011 0.413 117 H N 6.873 125.995 119.070 0.087 0.000 2.643 117 H HA 0.097 4.665 4.556 0.019 0.000 0.259 117 H C -0.750 174.616 175.328 0.064 0.000 1.298 117 H CA -2.073 54.003 56.048 0.047 0.000 1.301 117 H CB 0.074 29.851 29.762 0.026 0.000 1.422 117 H HN 0.220 8.549 8.280 0.082 0.000 0.521 118 I N 4.965 125.644 120.570 0.182 0.000 2.906 118 I HA -0.218 4.068 4.170 0.193 0.000 0.301 118 I C -0.789 175.363 176.117 0.059 0.000 1.221 118 I CA 0.560 61.931 61.300 0.118 0.000 1.435 118 I CB 0.325 38.332 38.000 0.012 0.000 1.345 118 I HN 0.026 8.339 8.210 0.171 0.000 0.558 119 T N 5.087 119.684 114.554 0.072 0.000 2.896 119 T HA 0.459 4.811 4.350 0.004 0.000 0.297 119 T C -1.103 173.615 174.700 0.031 0.000 1.108 119 T CA -3.639 58.485 62.100 0.040 0.000 1.004 119 T CB 1.468 70.375 68.868 0.065 0.000 1.159 119 T HN -0.989 7.324 8.240 0.123 0.000 0.499 120 P HA -0.159 4.248 4.420 -0.022 0.000 0.218 120 P C -0.150 177.181 177.300 0.052 0.000 1.146 120 P CA 1.502 64.605 63.100 0.006 0.000 0.820 120 P CB 0.018 31.717 31.700 -0.002 0.000 0.778 121 G N -4.551 104.291 108.800 0.071 0.000 2.595 121 G HA2 -0.018 3.995 3.960 0.088 0.000 0.213 121 G HA3 -0.018 3.989 3.960 0.077 0.000 0.213 121 G C -0.145 174.841 174.900 0.144 0.000 1.141 121 G CA -0.428 44.727 45.100 0.093 0.000 0.806 121 G HN -0.078 8.207 8.290 0.060 0.041 0.530 122 T N 4.211 118.869 114.554 0.173 0.000 2.934 122 T HA -0.267 4.203 4.350 0.199 0.000 0.321 122 T C -0.821 174.115 174.700 0.394 0.000 1.080 122 T CA 1.691 63.946 62.100 0.259 0.000 1.132 122 T CB 0.898 69.950 68.868 0.306 0.000 1.039 122 T HN -0.610 7.598 8.240 0.138 0.115 0.543 123 A N 4.596 127.599 122.820 0.305 0.000 2.311 123 A HA 0.200 4.733 4.320 0.355 0.000 0.334 123 A C -0.117 177.385 177.584 -0.137 0.000 1.139 123 A CA -1.502 50.663 52.037 0.213 0.000 0.830 123 A CB 2.545 21.602 19.000 0.094 0.000 1.234 123 A HN -0.109 8.171 8.150 0.217 0.000 0.483 124 Y N 0.489 120.359 120.300 -0.717 0.000 2.256 124 Y HA -0.483 2.273 4.550 -2.990 0.000 0.288 124 Y C 1.160 176.736 175.900 -0.539 0.000 1.155 124 Y CA 3.344 60.582 58.100 -1.436 0.000 1.203 124 Y CB -0.337 37.425 38.460 -1.164 0.000 0.980 124 Y HN 0.439 8.644 8.280 -0.124 0.000 0.530 125 Q N -2.612 116.932 119.800 -0.427 0.000 2.181 125 Q HA -0.379 3.656 4.340 -0.508 0.000 0.205 125 Q C 2.604 178.435 176.000 -0.282 0.000 0.980 125 Q CA 3.157 58.745 55.803 -0.359 0.000 0.862 125 Q CB -0.750 27.897 28.738 -0.151 0.000 0.905 125 Q HN 0.457 8.579 8.270 -0.218 0.018 0.429 126 S N -1.211 114.392 115.700 -0.162 0.000 2.402 126 S HA -0.236 4.190 4.470 -0.073 0.000 0.229 126 S C 1.476 176.058 174.600 -0.030 0.000 1.021 126 S CA 2.786 60.955 58.200 -0.052 0.000 0.974 126 S CB -0.108 63.130 63.200 0.064 0.000 0.800 126 S HN -0.414 7.687 8.310 -0.142 0.125 0.484 127 F N 1.899 121.729 119.950 -0.199 0.000 2.335 127 F HA -0.064 4.486 4.527 0.038 0.000 0.296 127 F C 0.865 176.475 175.800 -0.316 0.000 1.091 127 F CA 1.831 59.772 58.000 -0.099 0.000 1.399 127 F CB 0.650 39.746 39.000 0.160 0.000 1.067 127 F HN -0.802 7.316 8.300 -0.083 0.132 0.520 128 E N 0.446 120.254 120.200 -0.653 0.000 2.110 128 E HA -0.520 3.252 4.350 -0.963 0.000 0.193 128 E C 1.640 177.905 176.600 -0.559 0.000 0.988 128 E CA 3.496 59.460 56.400 -0.727 0.000 0.804 128 E CB -0.153 29.182 29.700 -0.607 0.000 0.745 128 E HN -0.043 7.884 8.360 -0.583 0.083 0.458 129 Q N -1.632 117.927 119.800 -0.403 0.000 2.084 129 Q HA -0.248 3.945 4.340 -0.244 0.000 0.202 129 Q C 2.333 178.122 176.000 -0.351 0.000 0.978 129 Q CA 3.023 58.650 55.803 -0.292 0.000 0.844 129 Q CB -0.505 28.116 28.738 -0.195 0.000 0.898 129 Q HN -0.513 7.522 8.270 -0.368 0.015 0.426 130 V N -0.127 119.520 119.914 -0.445 0.000 2.427 130 V HA -0.361 3.544 4.120 -0.358 0.000 0.248 130 V C 1.963 177.631 176.094 -0.711 0.000 1.051 130 V CA 3.570 65.561 62.300 -0.515 0.000 1.048 130 V CB -0.273 31.239 31.823 -0.519 0.000 0.666 130 V HN -0.631 7.295 8.190 -0.441 0.000 0.456 131 V N 0.172 119.542 119.914 -0.906 0.000 2.453 131 V HA -0.469 3.134 4.120 -0.862 0.000 0.247 131 V C 1.874 177.694 176.094 -0.457 0.000 1.048 131 V CA 4.013 65.796 62.300 -0.862 0.000 1.049 131 V CB -0.975 30.046 31.823 -1.338 0.000 0.672 131 V HN -0.487 6.997 8.190 -1.006 0.102 0.457 132 N N -0.254 118.231 118.700 -0.358 0.000 2.104 132 N HA -0.375 4.349 4.740 -0.028 0.000 0.190 132 N C 0.934 176.347 175.510 -0.161 0.000 1.024 132 N CA 3.496 56.453 53.050 -0.156 0.000 0.853 132 N CB 0.257 38.658 38.487 -0.143 0.000 1.008 132 N HN 0.023 8.130 8.380 -0.455 0.000 0.424 133 E N -1.589 118.471 120.200 -0.234 0.000 2.118 133 E HA -0.363 3.896 4.350 -0.150 0.000 0.195 133 E C 2.468 178.913 176.600 -0.259 0.000 0.992 133 E CA 2.579 58.854 56.400 -0.208 0.000 0.804 133 E CB -0.050 29.526 29.700 -0.206 0.000 0.741 133 E HN -0.733 7.451 8.360 -0.283 0.005 0.458 134 L N -2.258 118.719 121.223 -0.409 0.000 2.046 134 L HA -0.270 3.794 4.340 -0.459 0.000 0.208 134 L C -0.216 176.230 176.870 -0.706 0.000 1.077 134 L CA 2.484 56.949 54.840 -0.626 0.000 0.747 134 L CB 0.541 42.037 42.059 -0.939 0.000 0.896 134 L HN -0.876 6.979 8.230 -0.440 0.111 0.432 135 F N -7.351 112.499 119.950 -0.166 0.000 2.848 135 F HA 0.333 4.833 4.527 -0.178 -0.080 0.321 135 F C 0.771 176.489 175.800 -0.137 0.000 1.281 135 F CA -2.015 55.885 58.000 -0.166 0.000 1.209 135 F CB -1.201 37.692 39.000 -0.179 0.000 1.152 135 F HN -0.768 7.286 8.300 -0.269 0.085 0.521 136 R N -0.321 120.163 120.500 -0.025 0.000 2.156 136 R HA 0.012 4.345 4.340 -0.012 0.000 0.207 136 R C 0.259 176.545 176.300 -0.023 0.000 1.040 136 R CA 1.859 57.942 56.100 -0.028 0.000 1.013 136 R CB 0.225 30.490 30.300 -0.058 0.000 0.931 136 R HN -0.689 7.465 8.270 -0.091 0.061 0.465 137 D N -0.706 119.677 120.400 -0.029 0.000 2.894 137 D HA 0.213 4.840 4.640 -0.021 0.000 0.248 137 D C -0.818 175.465 176.300 -0.029 0.000 1.291 137 D CA -0.894 53.091 54.000 -0.025 0.000 0.840 137 D CB -0.889 39.897 40.800 -0.023 0.000 1.044 137 D HN -0.102 8.243 8.370 -0.041 0.000 0.484 138 G N -2.219 106.560 108.800 -0.035 0.000 2.549 138 G HA2 -0.277 3.630 3.960 -0.087 0.000 0.404 138 G HA3 -0.277 3.638 3.960 -0.075 0.000 0.404 138 G C -2.780 172.033 174.900 -0.146 0.000 1.292 138 G CA -0.701 44.349 45.100 -0.083 0.000 0.935 138 G HN -0.730 7.463 8.290 -0.022 0.083 0.512 139 V N 0.270 119.954 119.914 -0.384 0.000 2.841 139 V HA 0.244 4.170 4.120 -0.324 0.000 0.310 139 V C -2.155 173.288 176.094 -1.085 0.000 1.090 139 V CA -1.215 60.627 62.300 -0.762 0.000 0.930 139 V CB 2.930 33.969 31.823 -1.306 0.000 1.014 139 V HN 0.053 8.028 8.190 -0.358 0.000 0.425 140 N N 0.142 118.268 118.700 -0.955 0.000 2.961 140 N HA 0.103 4.266 4.740 -0.963 0.000 0.245 140 N C 0.190 175.452 175.510 -0.413 0.000 1.404 140 N CA -0.802 51.828 53.050 -0.700 0.000 0.880 140 N CB 1.809 40.201 38.487 -0.158 0.000 1.461 140 N HN -0.301 7.690 8.380 -0.648 0.000 0.510 141 W N 1.031 122.366 121.300 0.060 0.000 2.325 141 W HA -0.401 4.335 4.660 0.126 0.000 0.299 141 W C 1.807 178.341 176.519 0.024 0.000 1.215 141 W CA 3.095 60.505 57.345 0.108 0.000 1.244 141 W CB 0.040 29.575 29.460 0.124 0.000 1.140 141 W HN 0.430 8.604 8.180 -0.010 0.000 0.523 142 G N -2.973 105.938 108.800 0.186 0.000 2.459 142 G HA2 -0.393 3.648 3.960 0.135 0.000 0.217 142 G HA3 -0.393 3.643 3.960 0.126 0.000 0.217 142 G C 1.384 176.376 174.900 0.154 0.000 1.183 142 G CA 1.454 46.640 45.100 0.144 0.000 0.776 142 G HN 0.129 8.510 8.290 0.172 0.012 0.552 143 R N 1.037 121.597 120.500 0.100 0.000 2.115 143 R HA -0.156 4.203 4.340 0.031 0.000 0.226 143 R C 2.434 178.850 176.300 0.193 0.000 1.100 143 R CA 2.479 58.622 56.100 0.073 0.000 0.980 143 R CB -0.059 30.254 30.300 0.022 0.000 0.875 143 R HN -0.306 8.341 8.270 0.058 -0.342 0.445 144 I N 0.051 120.758 120.570 0.228 0.000 2.145 144 I HA -0.433 3.858 4.170 0.202 0.000 0.244 144 I C 2.109 178.286 176.117 0.101 0.000 1.075 144 I CA 3.589 64.980 61.300 0.151 0.000 1.332 144 I CB -0.847 37.188 38.000 0.058 0.000 1.033 144 I HN 0.445 8.547 8.210 0.118 0.178 0.410 145 V N -1.417 118.553 119.914 0.093 0.000 2.407 145 V HA -0.449 3.783 4.120 0.187 0.000 0.248 145 V C 1.394 177.237 176.094 -0.418 0.000 1.055 145 V CA 4.131 66.416 62.300 -0.026 0.000 1.049 145 V CB -1.239 30.590 31.823 0.011 0.000 0.662 145 V HN -0.508 7.779 8.190 0.167 0.003 0.455 146 A N 0.150 122.618 122.820 -0.587 0.000 1.908 146 A HA -0.311 3.154 4.320 -1.425 0.000 0.218 146 A C 1.722 179.207 177.584 -0.165 0.000 1.181 146 A CA 3.122 54.798 52.037 -0.601 0.000 0.627 146 A CB -1.192 17.745 19.000 -0.104 0.000 0.818 146 A HN -0.299 7.527 8.150 -0.331 0.125 0.445 147 F N -0.779 119.042 119.950 -0.216 0.000 2.091 147 F HA -0.446 3.999 4.527 -0.136 0.000 0.299 147 F C 1.141 176.895 175.800 -0.077 0.000 1.103 147 F CA 3.587 61.500 58.000 -0.146 0.000 1.228 147 F CB -0.066 38.859 39.000 -0.125 0.000 0.984 147 F HN -0.716 7.643 8.300 0.109 0.006 0.477 148 F N -2.039 117.898 119.950 -0.022 0.000 2.060 148 F HA -0.197 4.086 4.527 -0.407 0.000 0.295 148 F C 2.617 178.248 175.800 -0.282 0.000 1.120 148 F CA 2.152 59.889 58.000 -0.439 0.000 1.205 148 F CB -0.627 37.716 39.000 -1.096 0.000 0.986 148 F HN -0.931 7.302 8.300 -0.111 0.000 0.470 149 S N -0.094 115.641 115.700 0.058 0.000 2.407 149 S HA -0.424 4.430 4.470 0.640 0.000 0.235 149 S C 2.142 176.949 174.600 0.344 0.000 1.036 149 S CA 3.886 62.295 58.200 0.348 0.000 1.013 149 S CB -0.178 63.171 63.200 0.247 0.000 0.820 149 S HN -0.072 8.183 8.310 -0.092 0.000 0.476 150 F N 1.787 121.794 119.950 0.096 0.000 2.163 150 F HA -0.212 4.415 4.527 0.167 0.000 0.297 150 F C 1.513 177.368 175.800 0.091 0.000 1.094 150 F CA 3.381 61.436 58.000 0.092 0.000 1.290 150 F CB 0.031 39.024 39.000 -0.011 0.000 1.017 150 F HN 0.076 8.495 8.300 0.245 0.028 0.483 151 G N -1.351 107.572 108.800 0.206 0.000 2.421 151 G HA2 -0.487 3.554 3.960 0.136 0.000 0.216 151 G HA3 -0.487 3.521 3.960 0.081 0.000 0.216 151 G C 1.095 176.041 174.900 0.077 0.000 1.171 151 G CA 1.756 46.924 45.100 0.112 0.000 0.775 151 G HN 0.288 8.599 8.290 0.173 0.082 0.543 152 G N 0.664 109.594 108.800 0.217 0.000 2.446 152 G HA2 -0.407 3.673 3.960 0.201 0.000 0.217 152 G HA3 -0.407 3.769 3.960 0.361 0.000 0.217 152 G C 0.567 175.525 174.900 0.097 0.000 1.168 152 G CA 1.786 47.024 45.100 0.229 0.000 0.771 152 G HN 0.091 8.565 8.290 0.306 0.000 0.551 153 A N 1.882 124.738 122.820 0.061 0.000 1.908 153 A HA -0.290 4.055 4.320 0.042 0.000 0.218 153 A C 2.192 179.726 177.584 -0.084 0.000 1.181 153 A CA 2.844 54.875 52.037 -0.010 0.000 0.627 153 A CB -0.836 18.136 19.000 -0.046 0.000 0.818 153 A HN -0.674 7.537 8.150 0.102 0.000 0.445 154 L N -2.354 118.769 121.223 -0.167 0.000 2.046 154 L HA -0.355 3.896 4.340 -0.149 0.000 0.208 154 L C 2.487 179.302 176.870 -0.093 0.000 1.077 154 L CA 2.857 57.606 54.840 -0.152 0.000 0.747 154 L CB -0.369 41.587 42.059 -0.171 0.000 0.896 154 L HN -0.626 7.387 8.230 -0.220 0.086 0.432 155 C N -1.277 117.985 119.300 -0.064 0.000 2.432 155 C HA -0.419 3.985 4.460 -0.093 0.000 0.277 155 C C 2.235 177.202 174.990 -0.039 0.000 1.249 155 C CA 5.388 64.371 59.018 -0.057 0.000 1.725 155 C CB -0.321 27.407 27.740 -0.019 0.000 2.028 155 C HN -0.251 7.876 8.230 -0.047 0.075 0.477 156 V N -0.702 119.221 119.914 0.015 0.000 2.392 156 V HA -0.523 3.692 4.120 0.159 0.000 0.249 156 V C 2.069 178.192 176.094 0.048 0.000 1.059 156 V CA 4.627 66.979 62.300 0.087 0.000 1.051 156 V CB -0.903 30.978 31.823 0.097 0.000 0.658 156 V HN 0.071 8.272 8.190 0.019 0.000 0.455 157 E N 0.409 120.599 120.200 -0.017 0.000 2.047 157 E HA -0.416 3.917 4.350 -0.028 0.000 0.191 157 E C 2.104 178.657 176.600 -0.078 0.000 0.987 157 E CA 3.228 59.599 56.400 -0.049 0.000 0.799 157 E CB -0.035 29.616 29.700 -0.081 0.000 0.752 157 E HN -0.375 7.862 8.360 -0.031 0.105 0.449 158 S N -0.372 115.270 115.700 -0.097 0.000 2.370 158 S HA -0.353 4.052 4.470 -0.109 0.000 0.226 158 S C 2.341 176.849 174.600 -0.152 0.000 1.033 158 S CA 3.325 61.453 58.200 -0.120 0.000 1.011 158 S CB -0.029 63.092 63.200 -0.132 0.000 0.852 158 S HN -0.173 8.083 8.310 -0.090 0.000 0.457 159 V N 2.517 122.307 119.914 -0.206 0.000 2.343 159 V HA -0.396 3.517 4.120 -0.346 0.000 0.247 159 V C 2.312 178.239 176.094 -0.277 0.000 1.051 159 V CA 3.600 65.673 62.300 -0.377 0.000 1.036 159 V CB -0.849 30.485 31.823 -0.814 0.000 0.654 159 V HN -0.252 7.828 8.190 -0.171 0.008 0.451 160 D N -0.022 120.313 120.400 -0.109 0.000 2.182 160 D HA -0.167 4.515 4.640 0.071 0.000 0.201 160 D C 1.284 177.557 176.300 -0.045 0.000 0.986 160 D CA 2.725 56.723 54.000 -0.003 0.000 0.847 160 D CB -0.187 40.632 40.800 0.032 0.000 0.942 160 D HN -0.569 7.673 8.370 -0.074 0.084 0.467 161 K N -2.484 117.871 120.400 -0.076 0.000 2.684 161 K HA 0.122 4.408 4.320 -0.055 0.000 0.215 161 K C -1.183 175.370 176.600 -0.079 0.000 1.073 161 K CA -0.853 55.392 56.287 -0.071 0.000 1.197 161 K CB -0.498 31.956 32.500 -0.075 0.000 0.955 161 K HN -0.785 7.292 8.250 -0.092 0.119 0.473 162 E N -2.465 117.677 120.200 -0.097 0.000 2.222 162 E HA -0.460 3.813 4.350 -0.128 0.000 0.189 162 E C -0.993 175.547 176.600 -0.101 0.000 1.415 162 E CA 1.279 57.618 56.400 -0.101 0.000 0.689 162 E CB -2.122 27.538 29.700 -0.068 0.000 1.107 162 E HN -0.030 8.094 8.360 -0.105 0.173 0.350 163 M N -2.568 116.957 119.600 -0.126 0.000 4.125 163 M HA 0.114 4.534 4.480 -0.099 0.000 0.476 163 M C -0.081 176.137 176.300 -0.138 0.000 1.980 163 M CA -0.272 54.959 55.300 -0.116 0.000 0.547 163 M CB 0.492 33.031 32.600 -0.102 0.000 1.434 163 M HN -0.372 7.823 8.290 -0.157 0.000 0.548 164 Q N 1.440 121.149 119.800 -0.152 0.000 2.181 164 Q HA -0.335 3.896 4.340 -0.182 0.000 0.205 164 Q C 1.846 177.770 176.000 -0.128 0.000 0.980 164 Q CA 3.282 58.991 55.803 -0.158 0.000 0.862 164 Q CB -0.385 28.258 28.738 -0.158 0.000 0.905 164 Q HN 0.204 8.385 8.270 -0.148 0.000 0.429 165 V N 0.114 119.961 119.914 -0.110 0.000 2.453 165 V HA -0.326 3.740 4.120 -0.090 0.000 0.252 165 V C 1.291 177.309 176.094 -0.127 0.000 1.068 165 V CA 2.694 64.933 62.300 -0.101 0.000 1.070 165 V CB -0.596 31.177 31.823 -0.083 0.000 0.664 165 V HN -0.232 7.874 8.190 -0.105 0.021 0.461 166 L N -1.792 119.343 121.223 -0.146 0.000 2.131 166 L HA -0.325 3.883 4.340 -0.219 0.000 0.210 166 L C 1.871 178.609 176.870 -0.220 0.000 1.092 166 L CA 2.866 57.588 54.840 -0.197 0.000 0.759 166 L CB -0.228 41.719 42.059 -0.187 0.000 0.903 166 L HN -0.589 7.429 8.230 -0.134 0.131 0.435 167 V N -0.503 119.310 119.914 -0.168 0.000 2.250 167 V HA -0.538 3.495 4.120 -0.145 0.000 0.250 167 V C 2.270 178.278 176.094 -0.143 0.000 1.060 167 V CA 4.507 66.722 62.300 -0.142 0.000 1.030 167 V CB -1.079 30.681 31.823 -0.105 0.000 0.643 167 V HN 0.146 8.095 8.190 -0.151 0.150 0.445 168 S N -1.137 114.487 115.700 -0.127 0.000 2.374 168 S HA -0.399 4.027 4.470 -0.074 0.000 0.227 168 S C 1.980 176.484 174.600 -0.160 0.000 1.037 168 S CA 3.262 61.397 58.200 -0.108 0.000 1.024 168 S CB -0.279 62.870 63.200 -0.085 0.000 0.861 168 S HN -0.334 7.904 8.310 -0.120 0.000 0.456 169 R N 0.982 121.325 120.500 -0.261 0.000 2.082 169 R HA -0.290 3.846 4.340 -0.340 0.000 0.234 169 R C 2.293 178.232 176.300 -0.601 0.000 1.136 169 R CA 2.988 58.812 56.100 -0.459 0.000 0.935 169 R CB -0.371 29.558 30.300 -0.618 0.000 0.842 169 R HN -0.864 7.160 8.270 -0.244 0.099 0.430 170 I N -0.973 119.273 120.570 -0.540 0.000 2.194 170 I HA -0.585 3.226 4.170 -0.599 0.000 0.246 170 I C 1.687 177.707 176.117 -0.161 0.000 1.093 170 I CA 3.974 65.022 61.300 -0.420 0.000 1.355 170 I CB -0.284 37.546 38.000 -0.283 0.000 1.046 170 I HN -0.198 7.732 8.210 -0.467 0.000 0.413 171 A N -1.349 121.418 122.820 -0.089 0.000 1.883 171 A HA -0.398 3.976 4.320 0.089 0.000 0.217 171 A C 1.772 179.414 177.584 0.097 0.000 1.186 171 A CA 3.280 55.337 52.037 0.034 0.000 0.624 171 A CB -1.140 17.872 19.000 0.020 0.000 0.822 171 A HN -0.162 7.817 8.150 -0.136 0.089 0.444 172 A N -1.188 121.664 122.820 0.052 0.000 1.873 172 A HA -0.217 4.177 4.320 0.123 0.000 0.215 172 A C 1.876 179.614 177.584 0.256 0.000 1.186 172 A CA 2.868 54.981 52.037 0.126 0.000 0.616 172 A CB -0.746 18.309 19.000 0.092 0.000 0.823 172 A HN -0.478 7.575 8.150 -0.035 0.076 0.442 173 W N -2.448 118.828 121.300 -0.040 0.000 2.325 173 W HA -0.289 4.280 4.660 -0.151 0.000 0.299 173 W C 2.481 179.158 176.519 0.263 0.000 1.215 173 W CA 2.889 60.227 57.345 -0.011 0.000 1.244 173 W CB -0.879 28.487 29.460 -0.156 0.000 1.140 173 W HN 0.136 8.431 8.180 0.191 0.000 0.523 174 M N -1.802 118.081 119.600 0.472 0.000 2.123 174 M HA -0.425 4.675 4.480 1.033 0.000 0.263 174 M C 2.156 178.859 176.300 0.672 0.000 1.069 174 M CA 3.800 59.541 55.300 0.735 0.000 1.133 174 M CB -0.443 32.504 32.600 0.578 0.000 1.356 174 M HN -0.186 8.184 8.290 0.308 0.105 0.415 175 A N -0.475 122.599 122.820 0.423 0.000 1.917 175 A HA -0.410 4.097 4.320 0.311 0.000 0.219 175 A C 1.926 179.663 177.584 0.256 0.000 1.182 175 A CA 3.258 55.474 52.037 0.299 0.000 0.633 175 A CB -0.822 18.298 19.000 0.200 0.000 0.819 175 A HN 0.091 8.454 8.150 0.355 0.000 0.448 176 T N 1.669 116.370 114.554 0.245 0.000 2.614 176 T HA -0.428 3.989 4.350 0.111 0.000 0.263 176 T C 2.199 177.066 174.700 0.278 0.000 1.055 176 T CA 5.224 67.429 62.100 0.175 0.000 1.162 176 T CB 0.111 68.986 68.868 0.011 0.000 0.863 176 T HN -0.258 8.135 8.240 0.255 0.000 0.414 177 Y N 2.876 123.395 120.300 0.365 0.000 2.241 177 Y HA -0.364 4.492 4.550 0.510 0.000 0.286 177 Y C 2.252 178.257 175.900 0.175 0.000 1.166 177 Y CA 3.463 61.816 58.100 0.421 0.000 1.203 177 Y CB -0.048 38.760 38.460 0.581 0.000 0.977 177 Y HN -0.625 8.058 8.280 0.673 0.000 0.529 178 L N -2.282 119.073 121.223 0.221 0.000 2.141 178 L HA -0.374 3.831 4.340 -0.225 0.000 0.209 178 L C 0.580 177.443 176.870 -0.012 0.000 1.094 178 L CA 2.632 57.459 54.840 -0.023 0.000 0.763 178 L CB 0.097 42.192 42.059 0.060 0.000 0.908 178 L HN 0.215 8.565 8.230 0.380 0.108 0.437 179 N N -3.913 114.808 118.700 0.034 0.000 2.320 179 N HA 0.006 4.743 4.740 -0.005 0.000 0.237 179 N C -1.379 174.093 175.510 -0.063 0.000 1.129 179 N CA 0.301 53.352 53.050 0.002 0.000 0.854 179 N CB 0.255 38.765 38.487 0.037 0.000 1.083 179 N HN -0.411 7.887 8.380 0.094 0.138 0.504 180 D N -1.567 118.748 120.400 -0.141 0.000 2.848 180 D HA 0.198 4.688 4.640 -0.250 0.000 0.303 180 D C -1.368 174.544 176.300 -0.647 0.000 1.665 180 D CA 0.779 54.606 54.000 -0.289 0.000 0.807 180 D CB 1.016 41.699 40.800 -0.195 0.000 1.288 180 D HN -0.474 7.640 8.370 -0.141 0.171 0.441 181 H N -2.513 116.308 119.070 -0.414 0.000 1.813 181 H HA 0.100 4.410 4.556 -0.410 0.000 0.130 181 H C 0.492 175.558 175.328 -0.438 0.000 1.170 181 H CA 1.388 57.112 56.048 -0.540 0.000 1.074 181 H CB 2.117 31.206 29.762 -1.121 0.000 0.605 181 H HN -0.422 7.691 8.280 -0.279 0.000 0.260 182 L N -0.779 120.247 121.223 -0.329 0.000 2.249 182 L HA 0.003 4.104 4.340 -0.400 0.000 0.207 182 L C 1.268 178.045 176.870 -0.156 0.000 1.090 182 L CA 1.929 56.560 54.840 -0.348 0.000 0.802 182 L CB 0.242 41.994 42.059 -0.513 0.000 0.947 182 L HN -0.642 7.383 8.230 -0.342 0.000 0.453 183 E N 1.328 121.455 120.200 -0.121 0.000 2.065 183 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 183 E C -1.179 175.384 176.600 -0.062 0.000 1.016 183 E CA 4.383 60.754 56.400 -0.048 0.000 0.818 183 E CB -2.699 26.983 29.700 -0.029 0.000 0.749 183 E HN -0.210 8.059 8.360 -0.153 0.000 0.453 184 P HA -0.203 4.170 4.420 -0.078 0.000 0.216 184 P C 1.217 178.476 177.300 -0.069 0.000 1.153 184 P CA 2.477 65.532 63.100 -0.076 0.000 0.858 184 P CB -0.290 31.357 31.700 -0.087 0.000 0.789 185 W N -2.098 119.048 121.300 -0.256 0.000 2.378 185 W HA -0.266 4.246 4.660 -0.247 0.000 0.313 185 W C 2.212 178.523 176.519 -0.347 0.000 1.197 185 W CA 3.197 60.361 57.345 -0.303 0.000 1.304 185 W CB 0.073 29.304 29.460 -0.381 0.000 1.148 185 W HN -0.975 7.158 8.180 0.050 0.076 0.494 186 I N -0.098 120.357 120.570 -0.191 0.000 2.236 186 I HA -0.721 2.972 4.170 -0.797 0.000 0.249 186 I C 2.093 177.979 176.117 -0.385 0.000 1.102 186 I CA 4.030 65.072 61.300 -0.430 0.000 1.365 186 I CB -0.504 37.331 38.000 -0.275 0.000 1.051 186 I HN 0.563 8.681 8.210 0.028 0.108 0.420 187 Q N -1.844 117.808 119.800 -0.246 0.000 2.224 187 Q HA -0.315 3.958 4.340 -0.113 0.000 0.203 187 Q C 1.110 176.967 176.000 -0.239 0.000 0.970 187 Q CA 2.566 58.267 55.803 -0.171 0.000 0.865 187 Q CB 0.295 28.972 28.738 -0.103 0.000 0.922 187 Q HN -0.425 7.713 8.270 -0.194 0.015 0.445 188 E N -1.951 118.026 120.200 -0.371 0.000 2.336 188 E HA -0.005 4.190 4.350 -0.258 0.000 0.214 188 E C -0.772 175.475 176.600 -0.587 0.000 1.144 188 E CA -0.314 55.856 56.400 -0.384 0.000 1.294 188 E CB -0.451 29.058 29.700 -0.319 0.000 1.263 188 E HN -0.321 7.632 8.360 -0.424 0.152 0.439 189 N N -1.929 116.417 118.700 -0.591 0.000 2.423 189 N HA 0.140 4.603 4.740 -0.462 0.000 0.262 189 N C -1.309 174.091 175.510 -0.185 0.000 1.467 189 N CA -0.066 52.617 53.050 -0.611 0.000 0.847 189 N CB 1.417 39.010 38.487 -1.491 0.000 1.394 189 N HN -0.714 7.305 8.380 -0.446 0.093 0.495 190 G N -2.360 106.377 108.800 -0.104 0.000 2.176 190 G HA2 -0.445 3.515 3.960 0.001 0.000 0.252 190 G HA3 -0.445 3.556 3.960 0.068 0.000 0.252 190 G C 0.032 174.985 174.900 0.088 0.000 1.024 190 G CA 0.400 45.513 45.100 0.021 0.000 0.755 190 G HN -0.204 7.991 8.290 -0.159 0.000 0.507 191 G N -1.160 107.661 108.800 0.036 0.000 2.591 191 G HA2 -0.480 3.620 3.960 0.021 0.000 0.278 191 G HA3 -0.480 3.557 3.960 0.129 0.000 0.278 191 G C 0.340 175.377 174.900 0.229 0.000 1.293 191 G CA 0.090 45.250 45.100 0.101 0.000 0.930 191 G HN -0.652 7.572 8.290 -0.072 0.022 0.562 192 W N -1.358 120.074 121.300 0.220 0.000 2.523 192 W HA -0.200 4.537 4.660 0.128 0.000 0.278 192 W C 1.147 177.690 176.519 0.040 0.000 1.236 192 W CA 2.111 59.534 57.345 0.130 0.000 1.306 192 W CB 0.278 29.794 29.460 0.093 0.000 1.101 192 W HN 0.167 8.606 8.180 0.432 0.000 0.577 193 D N -1.581 118.983 120.400 0.273 0.000 2.203 193 D HA -0.309 4.430 4.640 0.166 0.000 0.199 193 D C 1.813 178.171 176.300 0.097 0.000 0.997 193 D CA 3.470 57.567 54.000 0.162 0.000 0.863 193 D CB -0.560 40.312 40.800 0.119 0.000 0.928 193 D HN 0.065 8.605 8.370 0.284 0.000 0.458 194 T N 1.448 116.051 114.554 0.081 0.000 2.857 194 T HA -0.266 4.105 4.350 0.035 0.000 0.266 194 T C 1.168 175.777 174.700 -0.151 0.000 1.048 194 T CA 4.854 66.972 62.100 0.031 0.000 1.139 194 T CB -0.128 68.845 68.868 0.176 0.000 0.874 194 T HN -0.656 7.629 8.240 0.130 0.033 0.455 195 F N 2.650 122.218 119.950 -0.637 0.000 2.202 195 F HA -0.323 3.518 4.527 -1.144 0.000 0.301 195 F C 0.993 176.688 175.800 -0.174 0.000 1.082 195 F CA 3.539 61.026 58.000 -0.855 0.000 1.313 195 F CB 0.018 38.353 39.000 -1.109 0.000 1.024 195 F HN -0.347 7.643 8.300 -0.344 0.103 0.495 196 V N -0.481 119.443 119.914 0.017 0.000 2.535 196 V HA -0.325 3.943 4.120 -0.057 -0.182 0.246 196 V C 1.994 178.040 176.094 -0.079 0.000 1.045 196 V CA 2.578 64.878 62.300 -0.000 0.000 1.058 196 V CB -0.384 31.505 31.823 0.110 0.000 0.689 196 V HN -0.536 7.706 8.190 0.119 0.019 0.461 197 E N -0.065 120.097 120.200 -0.064 0.000 2.153 197 E HA -0.244 4.072 4.350 -0.057 0.000 0.194 197 E C 1.781 178.293 176.600 -0.146 0.000 0.988 197 E CA 2.731 59.087 56.400 -0.073 0.000 0.811 197 E CB 0.013 29.692 29.700 -0.035 0.000 0.746 197 E HN -0.635 7.629 8.360 -0.033 0.076 0.466 198 L N -3.919 117.173 121.223 -0.219 0.000 2.221 198 L HA -0.034 4.084 4.340 -0.370 0.000 0.202 198 L C 0.760 177.194 176.870 -0.727 0.000 1.074 198 L CA 1.216 55.786 54.840 -0.449 0.000 0.795 198 L CB 1.421 43.223 42.059 -0.428 0.000 0.960 198 L HN -0.400 7.705 8.230 -0.180 0.017 0.458 199 Y N -1.984 118.070 120.300 -0.410 0.000 2.646 199 Y HA 0.125 4.518 4.550 -0.261 0.000 0.334 199 Y C -1.154 174.468 175.900 -0.465 0.000 1.004 199 Y CA -1.206 56.616 58.100 -0.463 0.000 1.301 199 Y CB -0.070 37.985 38.460 -0.674 0.000 1.093 199 Y HN -0.197 7.798 8.280 -0.282 0.115 0.530 200 G N 0.000 108.725 108.800 -0.124 0.000 5.446 200 G HA2 0.000 nan 3.960 nan 0.000 0.244 200 G HA3 0.000 4.029 3.960 -0.044 -0.095 0.244 200 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 200 G HN 0.000 8.217 8.290 -0.121 0.000 0.925