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 1zu2_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMDTET EFDRILLFEQ IRQDAENTYK SNPLDADNLT RWGGVLLELS DATA SEQUENCE QFHSISDAKQ MIQEAITKFE EALLIDPKKD EAVWCIGNAY TSFAFLTPDE DATA SEQUENCE TEAKHNFDLA TQFFQQAVDE QPDNTHYLKS LEMTAKAPQL HAEAYKQGLG DATA SEQUENCE GSHHHHHH 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 -4 G C 0.000 174.888 174.900 -0.019 0.000 0.946 -4 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 -3 P HA 0.157 4.568 4.420 -0.014 0.000 0.263 -3 P C -0.647 176.642 177.300 -0.018 0.000 1.601 -3 P CA -0.459 62.630 63.100 -0.018 0.000 1.161 -3 P CB -0.827 30.862 31.700 -0.018 0.000 1.730 -2 L N 1.710 122.924 121.223 -0.015 0.000 0.649 -2 L HA -0.360 3.974 4.340 -0.011 0.000 0.356 -2 L C -1.583 175.277 176.870 -0.017 0.000 1.024 -2 L CA 0.911 55.743 54.840 -0.013 0.000 1.223 -2 L CB 0.118 42.171 42.059 -0.010 0.000 0.103 -2 L HN -0.076 8.146 8.230 -0.013 0.000 0.101 -1 G N -2.743 106.049 108.800 -0.014 0.000 2.282 -1 G HA2 0.003 3.953 3.960 -0.016 0.000 0.274 -1 G HA3 0.003 3.951 3.960 -0.021 0.000 0.274 -1 G C -1.343 173.550 174.900 -0.011 0.000 1.718 -1 G CA -0.612 44.479 45.100 -0.016 0.000 0.927 -1 G HN -0.449 7.835 8.290 -0.010 0.000 0.733 0 S N 2.737 118.432 115.700 -0.009 0.000 2.387 0 S HA -0.029 4.438 4.470 -0.005 0.000 0.226 0 S C 0.691 175.286 174.600 -0.008 0.000 1.026 0 S CA 0.916 59.112 58.200 -0.006 0.000 0.972 0 S CB 0.226 63.423 63.200 -0.004 0.000 0.814 0 S HN 0.307 8.612 8.310 -0.009 0.000 0.477 1 M N 1.013 120.606 119.600 -0.011 0.000 4.000 1 M HA -0.410 4.063 4.480 -0.012 0.000 0.157 1 M C -1.260 175.035 176.300 -0.008 0.000 1.525 1 M CA 0.907 56.201 55.300 -0.010 0.000 1.083 1 M CB -0.577 32.017 32.600 -0.009 0.000 1.343 1 M HN -0.255 8.027 8.290 -0.014 0.000 0.245 2 D N 1.940 122.335 120.400 -0.008 0.000 1.671 2 D HA 0.060 4.696 4.640 -0.006 0.000 0.578 2 D C -0.250 176.045 176.300 -0.008 0.000 1.050 2 D CA 1.564 55.560 54.000 -0.008 0.000 1.185 2 D CB 1.686 42.481 40.800 -0.008 0.000 2.086 2 D HN 0.062 8.659 8.370 -0.009 -0.232 0.429 3 T N -0.574 113.973 114.554 -0.012 0.000 3.647 3 T HA 0.024 4.370 4.350 -0.007 0.000 0.301 3 T C -0.898 173.789 174.700 -0.021 0.000 0.876 3 T CA 1.028 63.120 62.100 -0.014 0.000 1.051 3 T CB 0.757 69.614 68.868 -0.018 0.000 1.154 3 T HN 0.170 8.402 8.240 -0.014 0.000 0.547 4 E N -0.775 119.408 120.200 -0.029 0.000 8.380 4 E HA -0.244 4.085 4.350 -0.035 0.000 0.467 4 E C -0.663 175.881 176.600 -0.094 0.000 0.976 4 E CA 1.330 57.703 56.400 -0.044 0.000 1.699 4 E CB -0.531 29.150 29.700 -0.032 0.000 0.997 4 E HN 0.137 8.482 8.360 -0.024 0.000 0.265 5 T N 3.687 118.141 114.554 -0.167 0.000 3.272 5 T HA -0.021 4.163 4.350 -0.277 0.000 0.250 5 T C 0.158 174.519 174.700 -0.566 0.000 1.082 5 T CA 1.153 63.025 62.100 -0.379 0.000 0.968 5 T CB -0.068 68.528 68.868 -0.454 0.000 1.015 5 T HN 0.497 8.666 8.240 -0.119 0.000 0.563 6 E N -1.629 118.435 120.200 -0.227 0.000 4.646 6 E HA -0.556 3.858 4.350 0.106 0.000 0.164 6 E C -0.608 175.949 176.600 -0.073 0.000 0.971 6 E CA 2.550 58.925 56.400 -0.041 0.000 2.508 6 E CB -1.987 27.764 29.700 0.085 0.000 1.645 6 E HN 0.196 8.381 8.360 -0.124 0.101 0.567 7 F N -0.198 119.729 119.950 -0.039 0.000 2.063 7 F HA -0.315 4.121 4.527 -0.153 0.000 0.298 7 F C 1.762 177.481 175.800 -0.134 0.000 1.109 7 F CA 2.586 60.525 58.000 -0.102 0.000 1.212 7 F CB -1.712 37.258 39.000 -0.050 0.000 0.973 7 F HN -0.387 7.365 8.300 -0.741 0.103 0.480 8 D N -2.359 118.099 120.400 0.097 0.000 2.149 8 D HA -0.325 4.327 4.640 0.020 0.000 0.194 8 D C 2.876 179.123 176.300 -0.088 0.000 1.001 8 D CA 4.438 58.440 54.000 0.004 0.000 0.849 8 D CB -0.625 40.170 40.800 -0.008 0.000 0.939 8 D HN 0.357 8.794 8.370 0.112 0.000 0.449 9 R N -1.711 118.713 120.500 -0.126 0.000 2.115 9 R HA -0.218 3.954 4.340 -0.281 0.000 0.226 9 R C 2.050 178.135 176.300 -0.359 0.000 1.100 9 R CA 2.862 58.815 56.100 -0.246 0.000 0.980 9 R CB -0.355 29.889 30.300 -0.092 0.000 0.875 9 R HN -0.584 7.533 8.270 -0.083 0.104 0.445 10 I N -0.332 120.034 120.570 -0.339 0.000 2.315 10 I HA -0.501 3.502 4.170 -0.279 0.000 0.248 10 I C 1.464 177.537 176.117 -0.074 0.000 1.117 10 I CA 3.675 64.797 61.300 -0.296 0.000 1.404 10 I CB -0.125 37.663 38.000 -0.352 0.000 1.071 10 I HN -0.077 7.820 8.210 -0.275 0.148 0.419 11 L N -1.493 119.682 121.223 -0.080 0.000 2.046 11 L HA -0.406 3.930 4.340 -0.007 0.000 0.208 11 L C 2.094 178.930 176.870 -0.057 0.000 1.077 11 L CA 3.011 57.827 54.840 -0.041 0.000 0.747 11 L CB -1.137 40.901 42.059 -0.035 0.000 0.896 11 L HN 0.186 8.281 8.230 -0.086 0.084 0.432 12 L N -0.132 120.996 121.223 -0.158 0.000 1.990 12 L HA -0.280 3.982 4.340 -0.129 0.000 0.213 12 L C 1.780 178.571 176.870 -0.132 0.000 1.072 12 L CA 2.955 57.666 54.840 -0.217 0.000 0.755 12 L CB -0.642 41.182 42.059 -0.392 0.000 0.889 12 L HN -0.644 7.385 8.230 -0.205 0.078 0.432 13 F N -2.415 117.536 119.950 0.003 0.000 2.216 13 F HA -0.349 4.222 4.527 0.072 0.000 0.300 13 F C 2.258 178.093 175.800 0.058 0.000 1.085 13 F CA 3.067 61.096 58.000 0.047 0.000 1.326 13 F CB -1.131 37.899 39.000 0.050 0.000 1.027 13 F HN -0.527 7.580 8.300 -0.320 0.000 0.497 14 E N -0.190 120.132 120.200 0.204 0.000 2.023 14 E HA -0.523 3.931 4.350 0.175 0.000 0.196 14 E C 2.367 179.027 176.600 0.099 0.000 1.003 14 E CA 4.045 60.530 56.400 0.142 0.000 0.809 14 E CB -0.572 29.183 29.700 0.093 0.000 0.755 14 E HN 0.253 8.494 8.360 0.150 0.209 0.449 15 Q N -1.881 117.955 119.800 0.060 0.000 2.197 15 Q HA -0.302 4.054 4.340 0.027 0.000 0.207 15 Q C 2.843 178.873 176.000 0.051 0.000 0.984 15 Q CA 2.946 58.770 55.803 0.036 0.000 0.869 15 Q CB -0.555 28.190 28.738 0.013 0.000 0.906 15 Q HN 0.172 8.467 8.270 0.042 0.000 0.426 16 I N 1.195 121.821 120.570 0.093 0.000 2.193 16 I HA -0.510 3.710 4.170 0.084 0.000 0.240 16 I C 1.722 177.911 176.117 0.120 0.000 1.084 16 I CA 3.759 65.131 61.300 0.120 0.000 1.365 16 I CB -0.382 37.731 38.000 0.190 0.000 1.064 16 I HN -0.539 7.622 8.210 0.114 0.118 0.410 17 R N 0.400 121.000 120.500 0.167 0.000 2.096 17 R HA -0.535 3.987 4.340 0.304 0.000 0.240 17 R C 2.175 178.480 176.300 0.008 0.000 1.139 17 R CA 4.227 60.438 56.100 0.184 0.000 0.952 17 R CB -0.120 30.308 30.300 0.213 0.000 0.854 17 R HN 0.457 8.672 8.270 0.197 0.173 0.436 18 Q N -2.683 117.120 119.800 0.005 0.000 2.084 18 Q HA -0.275 4.013 4.340 -0.086 0.000 0.202 18 Q C 2.591 178.528 176.000 -0.105 0.000 0.978 18 Q CA 3.093 58.862 55.803 -0.056 0.000 0.844 18 Q CB -0.662 28.066 28.738 -0.017 0.000 0.898 18 Q HN 0.350 8.649 8.270 0.048 0.000 0.426 19 D N 1.264 121.630 120.400 -0.056 0.000 2.117 19 D HA -0.257 4.349 4.640 -0.056 0.000 0.197 19 D C 2.182 178.421 176.300 -0.103 0.000 0.987 19 D CA 3.290 57.258 54.000 -0.055 0.000 0.829 19 D CB -0.212 40.585 40.800 -0.006 0.000 0.961 19 D HN -0.135 8.042 8.370 -0.013 0.184 0.460 20 A N -0.035 122.708 122.820 -0.128 0.000 1.840 20 A HA -0.170 4.105 4.320 -0.074 0.000 0.214 20 A C 1.807 179.006 177.584 -0.641 0.000 1.198 20 A CA 3.109 55.028 52.037 -0.196 0.000 0.608 20 A CB -0.505 18.510 19.000 0.025 0.000 0.839 20 A HN 0.669 8.571 8.150 -0.073 0.205 0.443 21 E N -1.471 118.055 120.200 -1.125 0.000 2.070 21 E HA -0.457 1.989 4.350 -3.174 0.000 0.197 21 E C 2.264 178.447 176.600 -0.695 0.000 1.004 21 E CA 3.303 58.752 56.400 -1.585 0.000 0.805 21 E CB 0.035 29.192 29.700 -0.904 0.000 0.744 21 E HN 0.603 8.344 8.360 -0.815 0.130 0.451 22 N N -2.549 115.927 118.700 -0.373 0.000 2.120 22 N HA -0.224 4.420 4.740 -0.161 0.000 0.188 22 N C 2.432 177.857 175.510 -0.141 0.000 1.024 22 N CA 2.932 55.869 53.050 -0.189 0.000 0.852 22 N CB 0.167 38.582 38.487 -0.120 0.000 1.003 22 N HN 0.292 8.342 8.380 -0.332 0.131 0.424 23 T N 3.296 117.761 114.554 -0.149 0.000 2.929 23 T HA -0.403 3.914 4.350 -0.055 0.000 0.271 23 T C 1.382 176.061 174.700 -0.036 0.000 1.085 23 T CA 4.336 66.391 62.100 -0.074 0.000 1.125 23 T CB -0.142 68.698 68.868 -0.047 0.000 0.874 23 T HN -0.224 7.702 8.240 -0.194 0.197 0.494 24 Y N 1.722 121.858 120.300 -0.273 0.000 2.030 24 Y HA -0.384 4.105 4.550 -0.101 0.000 0.274 24 Y C 2.132 177.971 175.900 -0.102 0.000 1.153 24 Y CA 3.368 61.346 58.100 -0.203 0.000 1.115 24 Y CB -0.326 37.884 38.460 -0.417 0.000 0.969 24 Y HN -0.144 7.864 8.280 -0.179 0.164 0.488 25 K N -2.390 117.973 120.400 -0.062 0.000 2.211 25 K HA -0.293 3.918 4.320 -0.181 0.000 0.203 25 K C 1.834 178.379 176.600 -0.091 0.000 1.050 25 K CA 2.441 58.666 56.287 -0.103 0.000 0.945 25 K CB -0.848 31.630 32.500 -0.037 0.000 0.732 25 K HN -0.294 7.963 8.250 0.011 0.000 0.451 26 S N 0.278 115.937 115.700 -0.068 0.000 2.406 26 S HA -0.162 4.280 4.470 -0.046 0.000 0.228 26 S C 0.086 174.654 174.600 -0.052 0.000 1.020 26 S CA 2.401 60.570 58.200 -0.051 0.000 0.965 26 S CB 0.787 63.964 63.200 -0.039 0.000 0.798 26 S HN -0.519 7.633 8.310 -0.061 0.121 0.488 27 N N -3.471 115.190 118.700 -0.065 0.000 3.112 27 N HA 0.253 4.955 4.740 -0.063 0.000 0.231 27 N C -2.332 173.133 175.510 -0.076 0.000 1.385 27 N CA -0.505 52.511 53.050 -0.056 0.000 0.790 27 N CB 1.539 40.017 38.487 -0.016 0.000 1.563 27 N HN -0.141 7.969 8.380 -0.076 0.225 0.613 28 P HA 0.013 4.262 4.420 -0.312 -0.017 0.242 28 P C -0.947 176.310 177.300 -0.072 0.000 1.197 28 P CA 0.674 63.614 63.100 -0.266 0.000 0.765 28 P CB 0.433 31.868 31.700 -0.441 0.000 0.936 29 L N -4.032 117.174 121.223 -0.029 0.000 2.307 29 L HA 0.051 4.404 4.340 0.021 0.000 0.211 29 L C -0.423 176.478 176.870 0.052 0.000 1.099 29 L CA 0.335 55.183 54.840 0.014 0.000 0.816 29 L CB 0.078 42.139 42.059 0.004 0.000 0.952 29 L HN -0.515 7.614 8.230 -0.041 0.077 0.455 30 D N -0.507 119.927 120.400 0.057 0.000 2.359 30 D HA -0.181 4.501 4.640 0.070 0.000 0.273 30 D C -0.066 176.314 176.300 0.134 0.000 1.362 30 D CA 0.846 54.896 54.000 0.083 0.000 1.010 30 D CB 0.295 41.141 40.800 0.077 0.000 1.090 30 D HN -0.765 7.519 8.370 0.035 0.108 0.521 31 A N 6.444 129.341 122.820 0.128 0.000 2.014 31 A HA -0.291 4.147 4.320 0.196 0.000 0.218 31 A C 1.117 178.806 177.584 0.176 0.000 1.163 31 A CA 2.597 54.730 52.037 0.161 0.000 0.652 31 A CB 0.096 19.174 19.000 0.131 0.000 0.808 31 A HN 0.109 8.320 8.150 0.102 0.000 0.449 32 D N -0.960 119.526 120.400 0.143 0.000 2.084 32 D HA -0.325 4.400 4.640 0.141 0.000 0.194 32 D C 2.260 178.666 176.300 0.175 0.000 0.990 32 D CA 4.104 58.188 54.000 0.141 0.000 0.826 32 D CB -0.421 40.441 40.800 0.104 0.000 0.971 32 D HN -0.123 8.297 8.370 0.118 0.021 0.453 33 N N -0.095 118.706 118.700 0.169 0.000 2.244 33 N HA -0.166 4.676 4.740 0.171 0.000 0.183 33 N C 2.522 178.208 175.510 0.293 0.000 1.016 33 N CA 2.766 55.928 53.050 0.187 0.000 0.866 33 N CB 0.308 38.874 38.487 0.131 0.000 0.980 33 N HN -0.612 8.081 8.380 0.144 -0.226 0.430 34 L N -0.268 121.151 121.223 0.327 0.000 2.093 34 L HA -0.291 4.411 4.340 0.603 0.000 0.208 34 L C 1.668 178.775 176.870 0.395 0.000 1.085 34 L CA 3.323 58.426 54.840 0.437 0.000 0.755 34 L CB 0.050 42.353 42.059 0.407 0.000 0.904 34 L HN -0.089 8.208 8.230 0.269 0.095 0.435 35 T N 0.412 115.183 114.554 0.361 0.000 2.732 35 T HA -0.261 4.479 4.350 0.649 0.000 0.261 35 T C 1.624 176.576 174.700 0.420 0.000 1.040 35 T CA 4.864 67.217 62.100 0.422 0.000 1.145 35 T CB -0.152 68.877 68.868 0.269 0.000 0.866 35 T HN 0.335 8.554 8.240 0.298 0.200 0.427 36 R N 1.584 122.278 120.500 0.323 0.000 2.193 36 R HA -0.258 4.257 4.340 0.291 0.000 0.229 36 R C 1.730 178.236 176.300 0.343 0.000 1.110 36 R CA 2.789 59.068 56.100 0.297 0.000 0.988 36 R CB -1.268 29.172 30.300 0.232 0.000 0.871 36 R HN 0.377 8.706 8.270 0.280 0.109 0.458 37 W N 0.549 121.920 121.300 0.118 0.000 2.425 37 W HA -0.061 4.624 4.660 0.041 0.000 0.277 37 W C 1.026 177.535 176.519 -0.018 0.000 1.231 37 W CA 1.724 59.086 57.345 0.028 0.000 1.248 37 W CB -0.350 29.085 29.460 -0.041 0.000 1.117 37 W HN -0.104 8.212 8.180 0.456 0.138 0.568 38 G N -1.638 107.198 108.800 0.060 0.000 2.439 38 G HA2 -0.244 3.392 3.960 -0.540 0.000 0.212 38 G HA3 -0.244 3.519 3.960 -0.329 0.000 0.212 38 G C 0.713 175.697 174.900 0.140 0.000 1.199 38 G CA 0.993 45.994 45.100 -0.165 0.000 0.807 38 G HN -0.080 8.221 8.290 0.280 0.157 0.537 39 G N 1.877 110.867 108.800 0.316 0.000 2.547 39 G HA2 -0.386 3.675 3.960 0.168 0.000 0.221 39 G HA3 -0.386 3.738 3.960 0.272 0.000 0.221 39 G C 1.257 176.221 174.900 0.108 0.000 1.140 39 G CA 2.147 47.379 45.100 0.220 0.000 0.760 39 G HN -0.075 8.477 8.290 0.437 0.000 0.583 40 V N 2.265 122.261 119.914 0.136 0.000 2.307 40 V HA -0.336 3.748 4.120 -0.061 0.000 0.245 40 V C 1.084 177.160 176.094 -0.031 0.000 1.045 40 V CA 3.126 65.467 62.300 0.069 0.000 1.024 40 V CB 0.144 32.116 31.823 0.249 0.000 0.651 40 V HN -0.611 7.702 8.190 0.205 -0.001 0.449 41 L N -1.598 119.621 121.223 -0.007 0.000 2.051 41 L HA -0.530 3.795 4.340 -0.024 0.000 0.214 41 L C 2.333 179.163 176.870 -0.066 0.000 1.076 41 L CA 3.411 58.209 54.840 -0.070 0.000 0.758 41 L CB -0.534 41.391 42.059 -0.223 0.000 0.890 41 L HN -0.831 7.335 8.230 0.014 0.073 0.433 42 L N -4.036 117.146 121.223 -0.068 0.000 2.056 42 L HA -0.450 3.863 4.340 -0.045 0.000 0.207 42 L C 2.460 179.279 176.870 -0.086 0.000 1.078 42 L CA 2.853 57.658 54.840 -0.059 0.000 0.749 42 L CB -0.986 41.042 42.059 -0.051 0.000 0.901 42 L HN 0.224 8.428 8.230 -0.048 -0.003 0.433 43 E N -0.845 119.243 120.200 -0.188 0.000 2.015 43 E HA -0.276 3.935 4.350 -0.233 0.000 0.191 43 E C 3.196 179.742 176.600 -0.091 0.000 0.991 43 E CA 2.915 59.094 56.400 -0.368 0.000 0.802 43 E CB -0.121 28.859 29.700 -1.200 0.000 0.759 43 E HN -0.612 7.534 8.360 -0.192 0.098 0.447 44 L N -0.039 121.151 121.223 -0.054 0.000 2.187 44 L HA -0.324 4.325 4.340 0.514 0.000 0.213 44 L C 2.122 179.219 176.870 0.378 0.000 1.100 44 L CA 2.927 57.952 54.840 0.308 0.000 0.765 44 L CB -0.260 41.965 42.059 0.277 0.000 0.904 44 L HN 0.938 8.940 8.230 -0.184 0.118 0.437 45 S N -1.966 113.830 115.700 0.160 0.000 2.419 45 S HA -0.264 4.308 4.470 0.169 0.000 0.233 45 S C 1.135 175.784 174.600 0.082 0.000 1.016 45 S CA 2.722 60.992 58.200 0.117 0.000 0.974 45 S CB -0.546 62.672 63.200 0.030 0.000 0.786 45 S HN 0.078 8.205 8.310 0.059 0.218 0.492 46 Q N -0.605 119.196 119.800 0.001 0.000 2.079 46 Q HA -0.247 4.007 4.340 -0.144 0.000 0.200 46 Q C 1.628 177.492 176.000 -0.225 0.000 0.974 46 Q CA 2.474 58.157 55.803 -0.200 0.000 0.840 46 Q CB 0.392 28.872 28.738 -0.431 0.000 0.898 46 Q HN -0.194 7.928 8.270 0.017 0.159 0.430 47 F N -5.480 114.480 119.950 0.017 0.000 2.293 47 F HA -0.147 4.380 4.527 0.001 0.000 0.297 47 F C 0.864 176.631 175.800 -0.054 0.000 1.089 47 F CA 1.582 59.576 58.000 -0.010 0.000 1.377 47 F CB 0.396 39.393 39.000 -0.005 0.000 1.051 47 F HN -1.027 7.402 8.300 0.351 0.082 0.511 48 H N -0.985 118.215 119.070 0.217 0.000 2.652 48 H HA 0.082 4.717 4.556 0.131 0.000 0.349 48 H C -0.199 175.164 175.328 0.058 0.000 1.099 48 H CA 0.136 56.258 56.048 0.123 0.000 1.417 48 H CB 1.227 31.048 29.762 0.099 0.000 1.457 48 H HN 0.013 8.333 8.280 0.378 0.186 0.568 49 S N 1.213 117.015 115.700 0.171 0.000 2.542 49 S HA -0.215 4.286 4.470 0.052 0.000 0.287 49 S C 1.671 176.304 174.600 0.056 0.000 1.315 49 S CA 1.197 59.447 58.200 0.083 0.000 1.037 49 S CB 0.903 64.145 63.200 0.070 0.000 0.822 49 S HN 0.414 8.843 8.310 0.199 0.000 0.513 50 I N 4.752 125.327 120.570 0.008 0.000 2.118 50 I HA -0.416 3.740 4.170 -0.024 0.000 0.241 50 I C 1.485 177.585 176.117 -0.027 0.000 1.070 50 I CA 4.198 65.483 61.300 -0.025 0.000 1.327 50 I CB 0.259 38.225 38.000 -0.056 0.000 1.034 50 I HN 0.543 8.751 8.210 -0.004 0.000 0.405 51 S N -1.289 114.401 115.700 -0.015 0.000 2.378 51 S HA -0.451 4.002 4.470 -0.029 0.000 0.229 51 S C 1.657 176.257 174.600 -0.000 0.000 1.052 51 S CA 4.592 62.785 58.200 -0.011 0.000 1.084 51 S CB -0.554 62.647 63.200 0.002 0.000 0.950 51 S HN 0.354 8.659 8.310 -0.009 0.000 0.440 52 D N -0.469 119.941 120.400 0.018 0.000 2.277 52 D HA -0.128 4.505 4.640 -0.011 0.000 0.208 52 D C 1.853 178.154 176.300 0.002 0.000 0.962 52 D CA 2.866 56.869 54.000 0.004 0.000 0.865 52 D CB -0.079 40.728 40.800 0.013 0.000 0.939 52 D HN -0.677 7.642 8.370 0.036 0.073 0.510 53 A N 1.478 124.314 122.820 0.025 0.000 1.898 53 A HA -0.224 4.117 4.320 0.036 0.000 0.216 53 A C 1.859 179.458 177.584 0.025 0.000 1.181 53 A CA 2.811 54.864 52.037 0.026 0.000 0.620 53 A CB -0.374 18.639 19.000 0.021 0.000 0.819 53 A HN 0.521 8.424 8.150 0.029 0.264 0.442 54 K N -1.116 119.283 120.400 -0.002 0.000 1.985 54 K HA -0.438 3.937 4.320 0.092 0.000 0.210 54 K C 2.190 178.911 176.600 0.200 0.000 1.047 54 K CA 3.969 60.288 56.287 0.053 0.000 0.932 54 K CB -0.119 32.287 32.500 -0.156 0.000 0.716 54 K HN 0.526 8.641 8.250 -0.034 0.114 0.439 55 Q N -1.246 118.606 119.800 0.088 0.000 2.181 55 Q HA -0.303 4.080 4.340 0.072 0.000 0.205 55 Q C 2.547 178.532 176.000 -0.026 0.000 0.980 55 Q CA 2.765 58.592 55.803 0.040 0.000 0.862 55 Q CB -0.937 27.803 28.738 0.004 0.000 0.905 55 Q HN -0.400 7.897 8.270 0.045 0.000 0.429 56 M N -0.230 119.348 119.600 -0.036 0.000 2.254 56 M HA -0.224 4.391 4.480 -0.146 -0.223 0.265 56 M C 2.480 178.697 176.300 -0.139 0.000 1.066 56 M CA 3.605 58.843 55.300 -0.104 0.000 1.123 56 M CB 0.287 32.838 32.600 -0.082 0.000 1.388 56 M HN -0.301 7.776 8.290 -0.011 0.207 0.425 57 I N 0.946 121.498 120.570 -0.031 0.000 2.193 57 I HA -0.630 3.465 4.170 -0.126 0.000 0.240 57 I C 1.668 177.692 176.117 -0.154 0.000 1.084 57 I CA 4.300 65.576 61.300 -0.039 0.000 1.365 57 I CB -0.291 37.822 38.000 0.187 0.000 1.064 57 I HN 0.039 8.169 8.210 0.061 0.116 0.410 58 Q N -1.707 118.040 119.800 -0.090 0.000 2.062 58 Q HA -0.504 3.681 4.340 -0.259 0.000 0.209 58 Q C 2.451 178.295 176.000 -0.259 0.000 0.996 58 Q CA 3.698 59.388 55.803 -0.188 0.000 0.859 58 Q CB -0.528 28.145 28.738 -0.109 0.000 0.920 58 Q HN 0.340 8.648 8.270 0.064 0.000 0.415 59 E N -1.393 118.638 120.200 -0.281 0.000 2.150 59 E HA -0.211 3.934 4.350 -0.342 0.000 0.193 59 E C 1.989 178.200 176.600 -0.649 0.000 0.985 59 E CA 2.512 58.668 56.400 -0.407 0.000 0.814 59 E CB -0.500 28.969 29.700 -0.385 0.000 0.752 59 E HN -0.449 7.780 8.360 -0.219 0.000 0.466 60 A N -0.371 122.053 122.820 -0.659 0.000 2.024 60 A HA -0.273 3.349 4.320 -1.163 0.000 0.220 60 A C 2.101 178.866 177.584 -1.365 0.000 1.164 60 A CA 2.808 54.259 52.037 -0.978 0.000 0.643 60 A CB -0.566 18.055 19.000 -0.632 0.000 0.806 60 A HN -0.300 7.455 8.150 -0.474 0.111 0.451 61 I N -1.001 119.122 120.570 -0.745 0.000 2.206 61 I HA -0.468 3.489 4.170 -0.356 0.000 0.239 61 I C 1.544 177.428 176.117 -0.388 0.000 1.078 61 I CA 4.310 65.317 61.300 -0.488 0.000 1.367 61 I CB 0.247 38.071 38.000 -0.293 0.000 1.078 61 I HN 0.039 7.791 8.210 -0.527 0.141 0.413 62 T N 0.235 114.594 114.554 -0.326 0.000 2.760 62 T HA -0.426 3.858 4.350 -0.109 0.000 0.269 62 T C 1.895 176.453 174.700 -0.236 0.000 1.047 62 T CA 3.775 65.748 62.100 -0.212 0.000 1.139 62 T CB -1.089 67.666 68.868 -0.187 0.000 0.855 62 T HN -0.202 7.842 8.240 -0.326 0.000 0.471 63 K N 1.508 121.612 120.400 -0.494 0.000 2.025 63 K HA -0.183 3.973 4.320 -0.274 0.000 0.207 63 K C 2.138 178.643 176.600 -0.158 0.000 1.049 63 K CA 2.552 58.557 56.287 -0.471 0.000 0.933 63 K CB -0.730 31.191 32.500 -0.966 0.000 0.714 63 K HN -0.115 7.607 8.250 -0.699 0.109 0.438 64 F N -0.462 119.403 119.950 -0.142 0.000 2.171 64 F HA -0.199 4.310 4.527 -0.029 0.000 0.300 64 F C 2.483 178.272 175.800 -0.019 0.000 1.090 64 F CA 1.033 58.984 58.000 -0.083 0.000 1.293 64 F CB -1.182 37.708 39.000 -0.183 0.000 1.013 64 F HN -0.377 7.375 8.300 -0.765 0.089 0.486 65 E N -0.850 119.435 120.200 0.141 0.000 2.048 65 E HA -0.492 3.943 4.350 0.142 0.000 0.202 65 E C 2.559 179.234 176.600 0.125 0.000 1.021 65 E CA 3.864 60.335 56.400 0.119 0.000 0.825 65 E CB -0.642 29.102 29.700 0.074 0.000 0.756 65 E HN -0.162 8.149 8.360 0.057 0.083 0.454 66 E N -1.151 119.126 120.200 0.129 0.000 2.118 66 E HA -0.296 4.126 4.350 0.119 0.000 0.195 66 E C 2.180 178.875 176.600 0.158 0.000 0.992 66 E CA 2.943 59.432 56.400 0.150 0.000 0.804 66 E CB -0.242 29.587 29.700 0.215 0.000 0.741 66 E HN -0.731 7.696 8.360 0.111 0.000 0.458 67 A N -0.304 122.631 122.820 0.192 0.000 1.902 67 A HA -0.272 4.157 4.320 0.181 0.000 0.217 67 A C 1.982 179.653 177.584 0.145 0.000 1.181 67 A CA 3.091 55.241 52.037 0.189 0.000 0.623 67 A CB -0.432 18.715 19.000 0.246 0.000 0.818 67 A HN -0.550 7.628 8.150 0.208 0.097 0.443 68 L N -2.026 119.283 121.223 0.142 0.000 2.191 68 L HA -0.251 4.352 4.340 0.107 -0.198 0.212 68 L C 2.509 179.435 176.870 0.094 0.000 1.103 68 L CA 2.489 57.399 54.840 0.116 0.000 0.769 68 L CB -0.124 42.013 42.059 0.129 0.000 0.908 68 L HN 0.423 8.551 8.230 0.161 0.199 0.438 69 L N -2.430 118.849 121.223 0.094 0.000 2.093 69 L HA -0.323 4.056 4.340 0.065 0.000 0.208 69 L C 2.084 178.994 176.870 0.066 0.000 1.085 69 L CA 2.930 57.815 54.840 0.074 0.000 0.755 69 L CB 0.066 42.168 42.059 0.071 0.000 0.904 69 L HN -0.633 7.518 8.230 0.108 0.144 0.435 70 I N -3.272 117.344 120.570 0.077 0.000 2.286 70 I HA -0.382 3.821 4.170 0.055 0.000 0.245 70 I C 0.447 176.602 176.117 0.063 0.000 1.104 70 I CA 2.497 63.838 61.300 0.067 0.000 1.397 70 I CB 0.737 38.783 38.000 0.078 0.000 1.072 70 I HN -0.726 7.440 8.210 0.094 0.100 0.417 71 D N -2.624 117.820 120.400 0.073 0.000 2.386 71 D HA 0.352 5.025 4.640 0.056 0.000 0.247 71 D C -1.888 174.454 176.300 0.069 0.000 1.336 71 D CA -2.429 51.611 54.000 0.066 0.000 0.976 71 D CB 1.971 42.813 40.800 0.070 0.000 1.257 71 D HN -0.256 8.059 8.370 0.086 0.106 0.570 72 P HA 0.055 4.584 4.420 0.067 -0.069 0.229 72 P C -0.630 176.703 177.300 0.054 0.000 1.160 72 P CA 0.658 63.793 63.100 0.058 0.000 0.777 72 P CB 0.690 32.417 31.700 0.045 0.000 0.814 73 K N -6.036 114.395 120.400 0.052 0.000 2.487 73 K HA -0.098 4.300 4.320 0.046 -0.051 0.192 73 K C 0.280 176.916 176.600 0.059 0.000 1.027 73 K CA -0.141 56.176 56.287 0.050 0.000 1.054 73 K CB -0.836 31.692 32.500 0.045 0.000 0.824 73 K HN -0.420 7.825 8.250 0.051 0.035 0.510 74 K N 3.399 123.838 120.400 0.065 0.000 2.034 74 K HA -0.164 4.200 4.320 0.074 0.000 0.225 74 K C -0.175 176.463 176.600 0.065 0.000 1.190 74 K CA -0.197 56.134 56.287 0.072 0.000 1.152 74 K CB -1.965 30.584 32.500 0.082 0.000 1.300 74 K HN -0.652 7.446 8.250 0.067 0.192 0.268 75 D N 3.010 123.445 120.400 0.059 0.000 2.228 75 D HA -0.395 4.244 4.640 -0.002 0.000 0.203 75 D C 1.864 178.164 176.300 0.000 0.000 0.988 75 D CA 3.462 57.463 54.000 0.001 0.000 0.864 75 D CB -0.686 40.113 40.800 -0.001 0.000 0.928 75 D HN 0.374 8.764 8.370 0.072 0.023 0.469 76 E N -0.049 120.210 120.200 0.097 0.000 2.028 76 E HA -0.300 4.240 4.350 0.316 0.000 0.190 76 E C 1.744 178.424 176.600 0.134 0.000 0.984 76 E CA 3.155 59.687 56.400 0.219 0.000 0.800 76 E CB -0.518 29.286 29.700 0.174 0.000 0.758 76 E HN 0.047 8.437 8.360 0.100 0.029 0.448 77 A N -1.299 121.516 122.820 -0.007 0.000 1.986 77 A HA -0.349 3.695 4.320 -0.460 0.000 0.220 77 A C 2.137 179.559 177.584 -0.269 0.000 1.171 77 A CA 3.195 55.118 52.037 -0.190 0.000 0.640 77 A CB -0.945 18.065 19.000 0.017 0.000 0.811 77 A HN -0.534 7.579 8.150 0.049 0.066 0.451 78 V N -2.061 117.824 119.914 -0.049 0.000 2.283 78 V HA -0.400 3.775 4.120 0.091 0.000 0.243 78 V C 1.250 177.319 176.094 -0.042 0.000 1.039 78 V CA 4.967 67.304 62.300 0.061 0.000 1.016 78 V CB -0.199 31.739 31.823 0.192 0.000 0.650 78 V HN -0.458 7.632 8.190 0.020 0.112 0.449 79 W N 1.976 123.179 121.300 -0.162 0.000 2.335 79 W HA -0.326 4.466 4.660 0.221 0.000 0.311 79 W C 1.753 178.173 176.519 -0.164 0.000 1.213 79 W CA 4.089 61.404 57.345 -0.051 0.000 1.274 79 W CB -0.501 28.868 29.460 -0.151 0.000 1.148 79 W HN 0.258 8.387 8.180 0.185 0.162 0.498 80 C N -0.833 118.011 119.300 -0.761 0.000 2.393 80 C HA -0.698 2.588 4.460 -1.957 0.000 0.276 80 C C 1.891 176.193 174.990 -1.146 0.000 1.215 80 C CA 6.354 64.506 59.018 -1.443 0.000 1.743 80 C CB -0.152 26.489 27.740 -1.832 0.000 2.044 80 C HN 1.082 9.077 8.230 -0.167 0.135 0.464 81 I N -1.262 118.655 120.570 -1.088 0.000 2.248 81 I HA -0.515 3.277 4.170 -0.630 0.000 0.248 81 I C 2.051 177.407 176.117 -1.268 0.000 1.107 81 I CA 4.411 65.090 61.300 -1.034 0.000 1.373 81 I CB -0.610 36.676 38.000 -1.190 0.000 1.055 81 I HN -0.277 7.303 8.210 -1.050 0.000 0.418 82 G N -1.615 106.672 108.800 -0.856 0.000 2.394 82 G HA2 -0.325 3.315 3.960 -0.534 0.000 0.215 82 G HA3 -0.325 3.375 3.960 -0.418 0.010 0.215 82 G C 0.957 175.770 174.900 -0.144 0.000 1.165 82 G CA 1.912 46.714 45.100 -0.496 0.000 0.784 82 G HN -0.678 7.080 8.290 -0.694 0.115 0.535 83 N N 2.471 120.978 118.700 -0.323 0.000 2.289 83 N HA -0.338 4.388 4.740 -0.024 0.000 0.184 83 N C 1.974 177.353 175.510 -0.218 0.000 1.016 83 N CA 3.261 56.122 53.050 -0.316 0.000 0.872 83 N CB 0.104 38.091 38.487 -0.833 0.000 0.973 83 N HN 0.567 8.359 8.380 -0.645 0.201 0.433 84 A N 0.546 123.164 122.820 -0.336 0.000 1.855 84 A HA -0.329 3.927 4.320 -0.106 0.000 0.215 84 A C 1.402 178.944 177.584 -0.070 0.000 1.191 84 A CA 3.242 55.152 52.037 -0.212 0.000 0.613 84 A CB -0.526 18.303 19.000 -0.285 0.000 0.829 84 A HN 0.528 8.153 8.150 -0.517 0.215 0.442 85 Y N -2.080 118.119 120.300 -0.168 0.000 2.128 85 Y HA -0.366 4.083 4.550 -0.170 0.000 0.284 85 Y C 2.947 178.705 175.900 -0.236 0.000 1.154 85 Y CA 1.156 59.142 58.100 -0.190 0.000 1.149 85 Y CB -1.201 37.109 38.460 -0.251 0.000 0.976 85 Y HN -0.231 7.684 8.280 -0.610 0.000 0.505 86 T N 1.277 115.796 114.554 -0.059 0.000 2.684 86 T HA -0.427 3.340 4.350 -0.971 0.000 0.267 86 T C 2.050 176.710 174.700 -0.066 0.000 1.036 86 T CA 4.655 66.601 62.100 -0.256 0.000 1.148 86 T CB -0.808 68.183 68.868 0.206 0.000 0.863 86 T HN 0.320 8.577 8.240 0.028 0.000 0.436 87 S N 1.862 117.665 115.700 0.171 0.000 2.345 87 S HA -0.280 4.529 4.470 0.564 0.000 0.220 87 S C 1.621 176.378 174.600 0.261 0.000 1.031 87 S CA 3.316 61.696 58.200 0.301 0.000 0.996 87 S CB -0.074 63.214 63.200 0.147 0.000 0.882 87 S HN -0.439 7.861 8.310 0.104 0.073 0.445 88 F N 2.436 122.405 119.950 0.032 0.000 2.202 88 F HA -0.477 4.084 4.527 0.056 0.000 0.301 88 F C 1.143 176.957 175.800 0.022 0.000 1.082 88 F CA 3.184 61.201 58.000 0.029 0.000 1.313 88 F CB 0.164 39.172 39.000 0.014 0.000 1.024 88 F HN 0.391 8.746 8.300 0.286 0.116 0.495 89 A N -0.380 122.482 122.820 0.069 0.000 1.865 89 A HA -0.374 3.973 4.320 0.044 0.000 0.217 89 A C 2.016 179.732 177.584 0.219 0.000 1.191 89 A CA 3.038 55.003 52.037 -0.120 0.000 0.623 89 A CB -0.980 17.384 19.000 -1.059 0.000 0.826 89 A HN 0.558 8.472 8.150 -0.047 0.208 0.444 90 F N -5.675 114.478 119.950 0.339 0.000 2.307 90 F HA -0.242 4.844 4.527 0.933 0.000 0.301 90 F C 0.738 176.764 175.800 0.377 0.000 1.076 90 F CA 3.452 61.776 58.000 0.541 0.000 1.383 90 F CB -0.255 38.929 39.000 0.306 0.000 1.055 90 F HN -0.768 7.624 8.300 0.154 0.000 0.526 91 L N -5.403 115.995 121.223 0.292 0.000 2.477 91 L HA -0.010 4.354 4.340 0.039 0.000 0.220 91 L C 0.570 177.477 176.870 0.062 0.000 1.106 91 L CA 0.223 55.091 54.840 0.048 0.000 0.851 91 L CB 0.048 42.013 42.059 -0.157 0.000 0.994 91 L HN -0.928 7.246 8.230 0.190 0.170 0.462 92 T N 0.503 115.131 114.554 0.125 0.000 2.733 92 T HA 0.349 4.720 4.350 0.035 0.000 0.294 92 T C -1.113 173.814 174.700 0.379 0.000 0.956 92 T CA -2.378 59.793 62.100 0.118 0.000 0.987 92 T CB 1.185 70.061 68.868 0.013 0.000 0.920 92 T HN -0.266 7.877 8.240 0.156 0.191 0.470 93 P HA -0.015 4.564 4.420 0.264 0.000 0.224 93 P C -0.916 176.439 177.300 0.091 0.000 1.157 93 P CA 0.707 64.000 63.100 0.321 0.000 0.799 93 P CB 0.491 32.397 31.700 0.343 0.000 0.809 94 D N -0.012 120.419 120.400 0.050 0.000 2.426 94 D HA -0.154 4.487 4.640 0.001 0.000 0.271 94 D C 0.797 177.032 176.300 -0.109 0.000 1.376 94 D CA 1.352 55.343 54.000 -0.014 0.000 1.149 94 D CB -0.995 39.801 40.800 -0.007 0.000 1.118 94 D HN -0.102 8.296 8.370 0.077 0.018 0.529 95 E N 4.709 124.825 120.200 -0.140 0.000 2.136 95 E HA -0.543 3.469 4.350 -0.563 0.000 0.208 95 E C 1.848 178.345 176.600 -0.171 0.000 1.035 95 E CA 4.039 60.288 56.400 -0.252 0.000 0.838 95 E CB -0.372 29.253 29.700 -0.125 0.000 0.748 95 E HN 0.206 8.523 8.360 -0.064 0.005 0.459 96 T N 0.562 115.063 114.554 -0.088 0.000 2.607 96 T HA -0.335 3.994 4.350 -0.034 0.000 0.267 96 T C 2.283 176.962 174.700 -0.035 0.000 1.049 96 T CA 4.684 66.755 62.100 -0.048 0.000 1.162 96 T CB -0.674 68.171 68.868 -0.038 0.000 0.863 96 T HN 0.091 8.293 8.240 -0.070 -0.004 0.424 97 E N 1.020 121.177 120.200 -0.071 0.000 2.051 97 E HA -0.366 3.871 4.350 -0.187 0.000 0.192 97 E C 2.457 179.036 176.600 -0.035 0.000 0.991 97 E CA 3.215 59.556 56.400 -0.097 0.000 0.799 97 E CB -0.444 29.210 29.700 -0.076 0.000 0.748 97 E HN -0.564 7.697 8.360 -0.071 0.056 0.449 98 A N 0.314 123.086 122.820 -0.080 0.000 1.873 98 A HA -0.386 3.904 4.320 -0.051 0.000 0.218 98 A C 2.016 179.650 177.584 0.083 0.000 1.193 98 A CA 3.464 55.439 52.037 -0.103 0.000 0.629 98 A CB -0.724 17.985 19.000 -0.485 0.000 0.826 98 A HN 0.810 8.758 8.150 -0.126 0.126 0.447 99 K N -1.575 118.840 120.400 0.024 0.000 2.002 99 K HA -0.401 4.049 4.320 0.217 0.000 0.209 99 K C 1.895 178.571 176.600 0.127 0.000 1.048 99 K CA 4.087 60.433 56.287 0.098 0.000 0.930 99 K CB -0.120 32.362 32.500 -0.029 0.000 0.714 99 K HN 0.633 8.676 8.250 -0.115 0.138 0.438 100 H N -0.376 118.668 119.070 -0.043 0.000 2.394 100 H HA -0.403 4.117 4.556 -0.060 0.000 0.297 100 H C 2.564 177.821 175.328 -0.118 0.000 1.113 100 H CA 3.280 59.282 56.048 -0.076 0.000 1.277 100 H CB -0.044 29.660 29.762 -0.097 0.000 1.370 100 H HN 0.457 8.696 8.280 0.139 0.124 0.506 101 N N -0.571 118.215 118.700 0.142 0.000 2.109 101 N HA -0.325 4.325 4.740 -0.149 0.000 0.188 101 N C 1.977 177.440 175.510 -0.078 0.000 1.034 101 N CA 3.730 56.737 53.050 -0.071 0.000 0.846 101 N CB 0.139 38.543 38.487 -0.137 0.000 1.010 101 N HN -0.043 8.209 8.380 0.129 0.206 0.425 102 F N 0.607 120.536 119.950 -0.034 0.000 2.120 102 F HA -0.295 4.259 4.527 0.045 0.000 0.300 102 F C 2.529 178.315 175.800 -0.023 0.000 1.095 102 F CA 3.741 61.733 58.000 -0.013 0.000 1.249 102 F CB -0.173 38.788 39.000 -0.064 0.000 0.995 102 F HN 0.508 8.701 8.300 0.096 0.165 0.480 103 D N -2.664 117.807 120.400 0.118 0.000 2.269 103 D HA -0.204 4.473 4.640 0.062 0.000 0.208 103 D C 2.024 178.280 176.300 -0.074 0.000 0.963 103 D CA 3.325 57.332 54.000 0.012 0.000 0.864 103 D CB -0.222 40.550 40.800 -0.048 0.000 0.936 103 D HN 0.462 8.786 8.370 0.108 0.110 0.505 104 L N -0.140 121.013 121.223 -0.118 0.000 2.049 104 L HA -0.214 4.038 4.340 -0.145 0.000 0.203 104 L C 1.110 178.004 176.870 0.039 0.000 1.074 104 L CA 2.490 57.264 54.840 -0.108 0.000 0.749 104 L CB -0.103 41.796 42.059 -0.267 0.000 0.907 104 L HN -0.137 7.833 8.230 -0.111 0.194 0.439 105 A N -2.943 119.849 122.820 -0.046 0.000 2.032 105 A HA -0.384 3.767 4.320 -0.282 0.000 0.221 105 A C 1.848 178.652 177.584 -1.301 0.000 1.165 105 A CA 2.949 54.659 52.037 -0.544 0.000 0.645 105 A CB -0.896 17.836 19.000 -0.446 0.000 0.807 105 A HN 0.562 8.702 8.150 -0.017 0.000 0.453 106 T N 0.565 114.816 114.554 -0.504 0.000 2.674 106 T HA -0.462 3.942 4.350 0.091 0.000 0.265 106 T C 1.727 176.367 174.700 -0.100 0.000 1.039 106 T CA 5.953 67.964 62.100 -0.148 0.000 1.150 106 T CB -0.333 68.578 68.868 0.071 0.000 0.864 106 T HN -0.513 7.472 8.240 -0.203 0.133 0.427 107 Q N 0.077 119.807 119.800 -0.117 0.000 2.248 107 Q HA -0.338 3.943 4.340 -0.098 0.000 0.208 107 Q C 2.054 177.932 176.000 -0.204 0.000 0.984 107 Q CA 2.849 58.558 55.803 -0.157 0.000 0.875 107 Q CB -0.369 28.228 28.738 -0.235 0.000 0.910 107 Q HN -0.445 7.756 8.270 -0.115 0.000 0.433 108 F N -2.439 117.384 119.950 -0.211 0.000 2.219 108 F HA -0.140 4.337 4.527 -0.084 0.000 0.294 108 F C 2.001 177.792 175.800 -0.016 0.000 1.086 108 F CA 3.270 61.177 58.000 -0.155 0.000 1.330 108 F CB 0.513 39.360 39.000 -0.254 0.000 1.047 108 F HN -0.672 7.466 8.300 -0.040 0.138 0.495 109 F N -0.040 120.033 119.950 0.204 0.000 2.154 109 F HA -0.449 4.142 4.527 0.106 0.000 0.301 109 F C 2.044 177.878 175.800 0.057 0.000 1.087 109 F CA 1.380 59.454 58.000 0.124 0.000 1.274 109 F CB -1.799 37.293 39.000 0.154 0.000 1.009 109 F HN 0.592 8.530 8.300 -0.297 0.183 0.485 110 Q N -2.073 117.861 119.800 0.223 0.000 2.234 110 Q HA -0.335 4.089 4.340 0.140 0.000 0.206 110 Q C 2.778 178.820 176.000 0.070 0.000 0.980 110 Q CA 3.074 58.948 55.803 0.119 0.000 0.869 110 Q CB -0.606 28.168 28.738 0.061 0.000 0.912 110 Q HN 0.028 8.405 8.270 0.187 0.006 0.436 111 Q N -0.786 119.048 119.800 0.056 0.000 2.123 111 Q HA -0.194 4.155 4.340 0.015 0.000 0.196 111 Q C 1.934 177.935 176.000 0.002 0.000 0.958 111 Q CA 2.397 58.215 55.803 0.024 0.000 0.841 111 Q CB 0.159 28.906 28.738 0.014 0.000 0.915 111 Q HN 0.087 8.237 8.270 0.079 0.167 0.455 112 A N 0.499 123.293 122.820 -0.044 0.000 1.865 112 A HA -0.320 3.824 4.320 -0.293 0.000 0.217 112 A C 2.191 179.639 177.584 -0.227 0.000 1.191 112 A CA 3.244 55.075 52.037 -0.344 0.000 0.623 112 A CB -0.498 18.113 19.000 -0.649 0.000 0.826 112 A HN -0.452 7.651 8.150 0.044 0.074 0.444 113 V N -6.306 113.594 119.914 -0.023 0.000 2.407 113 V HA -0.350 4.104 4.120 0.378 -0.108 0.248 113 V C 0.981 177.154 176.094 0.131 0.000 1.055 113 V CA 2.674 65.079 62.300 0.175 0.000 1.049 113 V CB -0.159 31.764 31.823 0.167 0.000 0.662 113 V HN 0.026 8.220 8.190 0.007 0.000 0.455 114 D N -1.297 119.149 120.400 0.078 0.000 2.126 114 D HA -0.289 4.387 4.640 0.061 0.000 0.190 114 D C 2.314 178.658 176.300 0.072 0.000 1.001 114 D CA 2.835 56.872 54.000 0.062 0.000 0.841 114 D CB 0.161 40.984 40.800 0.039 0.000 0.949 114 D HN -0.535 7.772 8.370 0.059 0.098 0.446 115 E N -2.608 117.641 120.200 0.081 0.000 2.077 115 E HA -0.232 4.159 4.350 0.069 0.000 0.193 115 E C 0.483 177.153 176.600 0.118 0.000 0.989 115 E CA 1.617 58.074 56.400 0.094 0.000 0.800 115 E CB 0.944 30.706 29.700 0.104 0.000 0.746 115 E HN -0.664 7.735 8.360 0.066 0.000 0.452 116 Q N -3.343 116.567 119.800 0.184 0.000 3.025 116 Q HA 0.441 4.841 4.340 0.100 0.000 0.216 116 Q C -2.319 173.805 176.000 0.207 0.000 0.828 116 Q CA -1.986 53.912 55.803 0.157 0.000 0.806 116 Q CB 1.301 30.105 28.738 0.110 0.000 1.423 116 Q HN -0.590 7.751 8.270 0.241 0.074 0.455 117 P HA 0.040 4.577 4.420 0.194 0.000 0.242 117 P C -1.011 176.335 177.300 0.078 0.000 1.197 117 P CA 0.772 63.953 63.100 0.134 0.000 0.765 117 P CB 0.138 31.895 31.700 0.095 0.000 0.936 118 D N -3.742 116.682 120.400 0.040 0.000 2.340 118 D HA -0.007 4.633 4.640 0.001 0.000 0.220 118 D C -0.872 175.394 176.300 -0.056 0.000 1.039 118 D CA 0.565 54.561 54.000 -0.005 0.000 0.866 118 D CB -0.219 40.575 40.800 -0.010 0.000 0.913 118 D HN 0.120 8.450 8.370 0.048 0.069 0.523 119 N N 1.714 120.360 118.700 -0.090 0.000 2.420 119 N HA -0.047 4.559 4.740 -0.224 0.000 0.262 119 N C 1.100 176.496 175.510 -0.190 0.000 1.144 119 N CA 0.569 53.462 53.050 -0.261 0.000 0.952 119 N CB 0.962 38.952 38.487 -0.829 0.000 1.081 119 N HN -0.630 7.570 8.380 -0.013 0.172 0.480 120 T N 5.104 119.523 114.554 -0.225 0.000 2.759 120 T HA -0.394 3.862 4.350 -0.157 0.000 0.269 120 T C 1.354 175.889 174.700 -0.276 0.000 1.042 120 T CA 3.820 65.762 62.100 -0.262 0.000 1.140 120 T CB -0.031 68.627 68.868 -0.349 0.000 0.864 120 T HN 0.607 8.714 8.240 -0.222 0.000 0.455 121 H N 1.861 120.782 119.070 -0.247 0.000 2.270 121 H HA -0.211 4.277 4.556 -0.113 0.000 0.299 121 H C 2.496 177.794 175.328 -0.049 0.000 1.077 121 H CA 3.702 59.622 56.048 -0.214 0.000 1.294 121 H CB -0.346 29.157 29.762 -0.431 0.000 1.371 121 H HN -0.030 8.015 8.280 -0.378 0.008 0.491 122 Y N -1.367 118.886 120.300 -0.078 0.000 2.241 122 Y HA -0.257 4.257 4.550 -0.060 0.000 0.286 122 Y C 2.558 178.430 175.900 -0.046 0.000 1.166 122 Y CA 0.639 58.701 58.100 -0.063 0.000 1.203 122 Y CB -1.127 37.317 38.460 -0.027 0.000 0.977 122 Y HN -0.405 7.731 8.280 -0.239 0.000 0.529 123 L N -0.062 121.228 121.223 0.112 0.000 2.017 123 L HA -0.413 3.970 4.340 0.073 0.000 0.208 123 L C 1.480 178.363 176.870 0.021 0.000 1.073 123 L CA 3.841 58.711 54.840 0.050 0.000 0.745 123 L CB -0.893 41.170 42.059 0.007 0.000 0.894 123 L HN 0.494 8.654 8.230 0.061 0.107 0.432 124 K N -0.599 119.807 120.400 0.010 0.000 2.057 124 K HA -0.342 3.987 4.320 0.015 0.000 0.207 124 K C 2.853 179.449 176.600 -0.008 0.000 1.049 124 K CA 2.914 59.210 56.287 0.015 0.000 0.931 124 K CB -0.634 31.878 32.500 0.022 0.000 0.714 124 K HN -0.106 8.071 8.250 -0.002 0.072 0.440 125 S N -0.027 115.642 115.700 -0.053 0.000 2.383 125 S HA -0.301 4.028 4.470 -0.234 0.000 0.229 125 S C 1.917 176.151 174.600 -0.610 0.000 1.030 125 S CA 4.044 62.016 58.200 -0.381 0.000 1.002 125 S CB -0.052 62.899 63.200 -0.415 0.000 0.829 125 S HN -0.087 8.176 8.310 0.031 0.066 0.467 126 L N 1.417 122.486 121.223 -0.257 0.000 2.007 126 L HA -0.214 4.195 4.340 0.115 0.000 0.205 126 L C 1.689 178.603 176.870 0.073 0.000 1.073 126 L CA 3.059 57.899 54.840 -0.000 0.000 0.744 126 L CB 0.222 42.338 42.059 0.095 0.000 0.898 126 L HN 0.027 7.989 8.230 -0.123 0.195 0.435 127 E N -0.353 119.875 120.200 0.047 0.000 2.171 127 E HA -0.395 3.996 4.350 0.069 0.000 0.197 127 E C 2.612 179.262 176.600 0.084 0.000 0.997 127 E CA 2.741 59.177 56.400 0.061 0.000 0.810 127 E CB -0.212 29.514 29.700 0.042 0.000 0.738 127 E HN 0.602 8.863 8.360 0.027 0.116 0.467 128 M N -1.959 117.693 119.600 0.088 0.000 2.202 128 M HA -0.241 4.326 4.480 0.144 0.000 0.262 128 M C 2.416 178.839 176.300 0.206 0.000 1.063 128 M CA 2.265 57.658 55.300 0.156 0.000 1.097 128 M CB -0.981 31.726 32.600 0.179 0.000 1.382 128 M HN 0.582 8.681 8.290 0.040 0.215 0.413 129 T N -1.546 113.148 114.554 0.234 0.000 2.867 129 T HA -0.225 4.302 4.350 0.295 0.000 0.268 129 T C 1.428 176.200 174.700 0.120 0.000 1.057 129 T CA 3.379 65.631 62.100 0.253 0.000 1.136 129 T CB -0.661 68.416 68.868 0.348 0.000 0.874 129 T HN 0.069 8.295 8.240 0.213 0.141 0.466 130 A N 2.297 125.177 122.820 0.100 0.000 1.940 130 A HA -0.225 4.128 4.320 0.054 0.000 0.221 130 A C 1.059 178.656 177.584 0.022 0.000 1.190 130 A CA 2.708 54.779 52.037 0.057 0.000 0.647 130 A CB -0.439 18.593 19.000 0.053 0.000 0.821 130 A HN -0.344 7.734 8.150 0.114 0.140 0.457 131 K N -3.752 116.658 120.400 0.017 0.000 3.167 131 K HA 0.242 4.533 4.320 -0.049 0.000 0.208 131 K C -0.585 175.932 176.600 -0.138 0.000 1.159 131 K CA -1.163 55.105 56.287 -0.032 0.000 1.018 131 K CB -0.479 32.025 32.500 0.007 0.000 0.927 131 K HN -0.726 7.552 8.250 0.052 0.003 0.476 132 A N 1.898 124.592 122.820 -0.211 0.000 1.858 132 A HA 0.058 3.950 4.320 -0.713 0.000 0.216 132 A C -1.322 175.614 177.584 -1.079 0.000 1.190 132 A CA 4.615 56.260 52.037 -0.653 0.000 0.617 132 A CB -2.162 16.706 19.000 -0.220 0.000 0.827 132 A HN 0.730 8.689 8.150 -0.098 0.132 0.443 133 P HA -0.148 4.004 4.420 -0.447 0.000 0.222 133 P C 1.252 178.420 177.300 -0.221 0.000 1.153 133 P CA 1.916 64.802 63.100 -0.357 0.000 0.798 133 P CB -0.235 31.355 31.700 -0.183 0.000 0.796 134 Q N -0.862 118.832 119.800 -0.177 0.000 2.089 134 Q HA -0.145 4.166 4.340 -0.049 0.000 0.195 134 Q C 2.410 178.396 176.000 -0.023 0.000 0.963 134 Q CA 2.408 58.167 55.803 -0.073 0.000 0.834 134 Q CB -1.178 27.534 28.738 -0.044 0.000 0.906 134 Q HN -0.047 7.985 8.270 -0.194 0.121 0.452 135 L N -0.235 120.969 121.223 -0.031 0.000 2.051 135 L HA -0.469 4.293 4.340 0.204 -0.299 0.214 135 L C 2.368 179.433 176.870 0.324 0.000 1.076 135 L CA 3.573 58.527 54.840 0.191 0.000 0.758 135 L CB -0.572 41.692 42.059 0.342 0.000 0.890 135 L HN 0.889 8.903 8.230 -0.114 0.148 0.433 136 H N -1.142 117.868 119.070 -0.100 0.000 2.357 136 H HA -0.369 4.402 4.556 0.358 0.000 0.301 136 H C 1.137 176.517 175.328 0.086 0.000 1.082 136 H CA 3.848 59.899 56.048 0.004 0.000 1.342 136 H CB 0.679 30.280 29.762 -0.269 0.000 1.389 136 H HN -0.612 7.506 8.280 -0.268 0.001 0.511 137 A N -0.267 122.591 122.820 0.063 0.000 1.858 137 A HA -0.378 3.956 4.320 0.023 0.000 0.216 137 A C 1.999 179.626 177.584 0.073 0.000 1.190 137 A CA 3.378 55.443 52.037 0.046 0.000 0.617 137 A CB -0.294 18.727 19.000 0.035 0.000 0.827 137 A HN -0.303 7.795 8.150 0.045 0.079 0.443 138 E N -1.531 118.716 120.200 0.079 0.000 2.204 138 E HA -0.308 4.070 4.350 0.048 0.000 0.194 138 E C 2.427 179.097 176.600 0.116 0.000 0.989 138 E CA 2.644 59.090 56.400 0.076 0.000 0.824 138 E CB -0.608 29.127 29.700 0.059 0.000 0.756 138 E HN 0.829 9.109 8.360 0.071 0.123 0.477 139 A N 0.729 123.673 122.820 0.208 0.000 1.855 139 A HA -0.229 4.169 4.320 0.130 0.000 0.215 139 A C 1.205 178.880 177.584 0.152 0.000 1.191 139 A CA 2.721 54.900 52.037 0.237 0.000 0.613 139 A CB -0.429 18.894 19.000 0.539 0.000 0.829 139 A HN 0.132 8.199 8.150 0.247 0.231 0.442 140 Y N -4.495 115.752 120.300 -0.088 0.000 2.365 140 Y HA -0.185 4.322 4.550 -0.071 0.000 0.293 140 Y C 1.626 177.503 175.900 -0.039 0.000 1.119 140 Y CA 2.498 60.539 58.100 -0.097 0.000 1.203 140 Y CB -0.111 38.230 38.460 -0.198 0.000 1.026 140 Y HN -0.082 8.361 8.280 0.449 0.107 0.549 141 K N -2.049 118.439 120.400 0.148 0.000 2.025 141 K HA -0.220 4.164 4.320 0.108 0.000 0.207 141 K C 0.728 177.361 176.600 0.055 0.000 1.049 141 K CA 0.984 57.328 56.287 0.096 0.000 0.933 141 K CB 0.308 32.852 32.500 0.074 0.000 0.714 141 K HN 0.212 8.427 8.250 0.155 0.127 0.438 142 Q N -0.178 119.647 119.800 0.042 0.000 2.369 142 Q HA -0.120 4.223 4.340 0.003 0.000 0.247 142 Q C -0.419 175.572 176.000 -0.016 0.000 1.083 142 Q CA 0.574 56.383 55.803 0.010 0.000 0.905 142 Q CB -0.398 28.347 28.738 0.011 0.000 1.305 142 Q HN -0.083 8.083 8.270 0.058 0.139 0.465 143 G N 3.787 112.571 108.800 -0.026 0.000 2.483 143 G HA2 0.090 4.022 3.960 -0.047 0.000 0.090 143 G HA3 0.090 4.019 3.960 -0.051 0.000 0.090 143 G C -1.875 173.001 174.900 -0.039 0.000 0.984 143 G CA 0.537 45.612 45.100 -0.042 0.000 1.325 143 G HN -0.116 8.158 8.290 -0.026 0.000 0.561 144 L N 2.335 123.538 121.223 -0.034 0.000 2.549 144 L HA 0.335 4.656 4.340 -0.032 0.000 0.260 144 L C -0.310 176.551 176.870 -0.014 0.000 1.109 144 L CA 0.991 55.814 54.840 -0.028 0.000 0.900 144 L CB 0.431 42.472 42.059 -0.030 0.000 1.119 144 L HN 0.076 8.286 8.230 -0.034 0.000 0.471 145 G N 1.087 109.885 108.800 -0.004 0.000 2.887 145 G HA2 0.365 4.335 3.960 0.016 0.000 0.210 145 G HA3 0.365 4.345 3.960 0.033 0.000 0.210 145 G C -0.542 174.367 174.900 0.015 0.000 1.964 145 G CA 0.232 45.342 45.100 0.016 0.000 0.738 145 G HN 0.124 8.408 8.290 -0.011 0.000 0.790 146 G N -0.128 108.690 108.800 0.029 0.000 3.554 146 G HA2 -0.062 3.905 3.960 0.013 0.000 0.168 146 G HA3 -0.062 3.919 3.960 0.035 0.000 0.168 146 G C -0.423 174.506 174.900 0.048 0.000 1.271 146 G CA 0.065 45.183 45.100 0.029 0.000 1.339 146 G HN -0.043 8.274 8.290 0.045 0.000 0.731 147 S N 1.300 117.043 115.700 0.073 0.000 2.537 147 S HA -0.143 4.383 4.470 0.094 0.000 0.280 147 S C -0.218 174.490 174.600 0.181 0.000 1.335 147 S CA 1.278 59.544 58.200 0.110 0.000 1.025 147 S CB 0.690 63.955 63.200 0.109 0.000 0.836 147 S HN -0.053 8.297 8.310 0.066 0.000 0.523 148 H N 1.058 120.175 119.070 0.079 0.000 2.348 148 H HA 0.005 4.605 4.556 0.074 0.000 0.313 148 H C 0.236 175.703 175.328 0.232 0.000 1.051 148 H CA 0.630 56.736 56.048 0.096 0.000 1.420 148 H CB 1.388 31.179 29.762 0.050 0.000 1.484 148 H HN 0.425 8.848 8.280 0.239 0.000 0.609 149 H N -4.704 114.394 119.070 0.048 0.000 2.868 149 H HA 0.119 4.712 4.556 0.062 0.000 0.278 149 H C -1.296 174.057 175.328 0.042 0.000 1.454 149 H CA -0.006 56.045 56.048 0.004 0.000 1.145 149 H CB 1.606 31.302 29.762 -0.110 0.000 1.808 149 H HN -0.503 7.898 8.280 0.201 0.000 0.500 150 H N 0.707 119.717 119.070 -0.100 0.000 2.448 150 H HA 0.388 4.933 4.556 -0.019 0.000 0.237 150 H C -1.259 174.099 175.328 0.050 0.000 1.391 150 H CA -0.009 56.013 56.048 -0.044 0.000 1.477 150 H CB -0.185 29.535 29.762 -0.070 0.000 1.520 150 H HN 0.160 8.304 8.280 -0.226 0.000 0.502 151 H N 0.660 119.776 119.070 0.077 0.000 2.932 151 H HA 0.128 4.783 4.556 0.165 0.000 0.307 151 H C -1.396 173.933 175.328 0.002 0.000 1.391 151 H CA -0.405 55.700 56.048 0.095 0.000 1.130 151 H CB 1.902 31.725 29.762 0.102 0.000 1.836 151 H HN 0.191 8.518 8.280 0.078 0.000 0.522 152 H N -1.189 117.933 119.070 0.087 0.000 2.864 152 H HA 0.176 4.794 4.556 0.104 0.000 0.354 152 H C -0.117 175.333 175.328 0.204 0.000 1.208 152 H CA -0.354 55.755 56.048 0.102 0.000 1.191 152 H CB 1.769 31.535 29.762 0.007 0.000 1.889 152 H HN 0.463 8.760 8.280 0.029 0.000 0.574 153 H N 0.000 119.234 119.070 0.274 0.000 2.539 153 H HA 0.000 4.634 4.556 0.131 0.000 0.296 153 H CA 0.000 56.151 56.048 0.171 0.000 1.023 153 H CB 0.000 29.843 29.762 0.135 0.000 1.292 153 H HN 0.000 8.610 8.280 0.550 0.000 0.496