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 2k4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMMPVPNPT MPVKGAGTTL WVYKGSGDPY ANPLSDVDWS RLAKVKDLTP DATA SEQUENCE GELTAESYDD SYLDDEDADW TATGQGQKSA GDTSFTLAWM PGEQGQQALL DATA SEQUENCE AWFNEGDTRA YKIRFPNGTV DVFRGWVSSI GKAVTAKEVI TRTVKVTNVG DATA SEQUENCE RPSMAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 A N -0.578 122.231 122.820 -0.017 0.000 2.127 2 A HA 0.111 4.422 4.320 -0.015 0.000 0.204 2 A C 0.115 177.687 177.584 -0.020 0.000 1.243 2 A CA 0.186 52.213 52.037 -0.017 0.000 0.887 2 A CB 0.603 19.594 19.000 -0.015 0.000 0.933 2 A HN 0.258 8.397 8.150 -0.018 0.000 0.479 3 M N -1.616 117.969 119.600 -0.024 0.000 2.503 3 M HA -0.260 4.200 4.480 -0.033 0.000 0.199 3 M C -1.013 175.270 176.300 -0.028 0.000 0.466 3 M CA 0.152 55.434 55.300 -0.029 0.000 0.510 3 M CB -1.481 31.101 32.600 -0.030 0.000 1.858 3 M HN -0.264 8.011 8.290 -0.024 0.000 0.799 4 M N -4.949 114.637 119.600 -0.024 0.000 2.243 4 M HA 0.015 4.483 4.480 -0.020 0.000 0.309 4 M C -1.094 175.191 176.300 -0.025 0.000 1.050 4 M CA -0.045 55.242 55.300 -0.022 0.000 1.139 4 M CB -0.744 31.845 32.600 -0.018 0.000 1.457 4 M HN -0.484 7.774 8.290 -0.022 0.019 0.440 5 P HA -0.045 4.357 4.420 -0.030 0.000 0.215 5 P C -0.903 176.383 177.300 -0.023 0.000 1.157 5 P CA 1.022 64.107 63.100 -0.025 0.000 0.859 5 P CB -0.110 31.578 31.700 -0.021 0.000 0.786 6 V N -3.495 116.409 119.914 -0.018 0.000 2.924 6 V HA 0.006 4.118 4.120 -0.013 0.000 0.305 6 V C -1.119 174.965 176.094 -0.016 0.000 1.073 6 V CA -2.902 59.389 62.300 -0.014 0.000 1.098 6 V CB -0.510 31.307 31.823 -0.010 0.000 1.000 6 V HN -0.572 7.608 8.190 -0.016 0.000 0.484 7 P HA 0.086 4.494 4.420 -0.021 0.000 0.271 7 P C -1.085 176.207 177.300 -0.013 0.000 1.218 7 P CA -0.454 62.638 63.100 -0.015 0.000 0.780 7 P CB 0.620 32.314 31.700 -0.009 0.000 0.901 8 N N 2.674 121.365 118.700 -0.015 0.000 2.305 8 N HA -0.223 4.509 4.740 -0.012 0.000 0.232 8 N C -0.317 175.188 175.510 -0.008 0.000 1.274 8 N CA -0.523 52.520 53.050 -0.012 0.000 0.870 8 N CB -0.700 37.779 38.487 -0.014 0.000 1.105 8 N HN -0.044 8.324 8.380 -0.019 0.000 0.436 9 P HA -0.040 4.378 4.420 -0.003 0.000 0.215 9 P C -0.063 177.235 177.300 -0.002 0.000 1.157 9 P CA 1.150 64.248 63.100 -0.003 0.000 0.859 9 P CB 0.090 31.788 31.700 -0.003 0.000 0.786 10 T N -0.423 114.129 114.554 -0.002 0.000 2.934 10 T HA -0.014 4.336 4.350 0.001 0.000 0.306 10 T C -0.738 173.962 174.700 -0.001 0.000 1.042 10 T CA 0.878 62.978 62.100 -0.001 0.000 1.145 10 T CB 1.056 69.924 68.868 -0.000 0.000 0.982 10 T HN -0.084 8.154 8.240 -0.003 0.000 0.544 11 M N 1.959 121.559 119.600 0.001 0.000 2.603 11 M HA 0.239 4.719 4.480 -0.000 0.000 0.275 11 M C -2.918 173.383 176.300 0.003 0.000 1.226 11 M CA -2.217 53.084 55.300 0.001 0.000 0.870 11 M CB 1.695 34.296 32.600 0.002 0.000 1.716 11 M HN -0.226 8.065 8.290 0.002 0.000 0.482 12 P HA 0.176 4.598 4.420 0.004 0.000 0.271 12 P C -1.153 176.150 177.300 0.005 0.000 1.216 12 P CA -0.313 62.788 63.100 0.002 0.000 0.776 12 P CB 0.067 31.765 31.700 -0.004 0.000 0.881 13 V N 2.827 122.745 119.914 0.007 0.000 2.655 13 V HA -0.041 4.083 4.120 0.008 0.000 0.300 13 V C 0.500 176.600 176.094 0.009 0.000 1.044 13 V CA -0.033 62.272 62.300 0.009 0.000 1.095 13 V CB 0.452 32.281 31.823 0.011 0.000 0.952 13 V HN 0.087 8.282 8.190 0.009 0.000 0.485 14 K N 5.931 126.336 120.400 0.009 0.000 2.351 14 K HA -0.213 4.113 4.320 0.010 0.000 0.287 14 K C 0.033 176.640 176.600 0.012 0.000 1.068 14 K CA 0.979 57.272 56.287 0.010 0.000 0.998 14 K CB -0.457 32.048 32.500 0.008 0.000 0.968 14 K HN 0.351 8.606 8.250 0.008 0.000 0.464 15 G N 2.335 111.145 108.800 0.016 0.000 3.990 15 G HA2 0.045 4.016 3.960 0.018 0.000 0.204 15 G HA3 0.045 4.017 3.960 0.019 0.000 0.204 15 G C -1.464 173.451 174.900 0.025 0.000 1.420 15 G CA 0.731 45.843 45.100 0.019 0.000 0.942 15 G HN 0.423 8.722 8.290 0.016 0.000 0.606 16 A N 1.649 124.485 122.820 0.026 0.000 2.330 16 A HA 0.425 4.769 4.320 0.041 0.000 0.327 16 A C -0.020 177.586 177.584 0.038 0.000 1.155 16 A CA -0.678 51.380 52.037 0.035 0.000 0.803 16 A CB 1.191 20.212 19.000 0.035 0.000 1.208 16 A HN -0.183 7.980 8.150 0.021 0.000 0.477 17 G N 1.754 110.589 108.800 0.058 0.000 2.770 17 G HA2 0.169 4.163 3.960 0.056 0.000 0.307 17 G HA3 0.169 4.183 3.960 0.089 0.000 0.307 17 G C -1.126 173.830 174.900 0.093 0.000 0.863 17 G CA -0.549 44.596 45.100 0.074 0.000 1.595 17 G HN 0.342 8.671 8.290 0.065 0.000 0.496 18 T N 7.001 121.582 114.554 0.045 0.000 2.737 18 T HA -0.016 4.340 4.350 0.010 0.000 0.296 18 T C -0.856 173.864 174.700 0.033 0.000 0.922 18 T CA 0.751 62.854 62.100 0.004 0.000 1.079 18 T CB 0.695 69.516 68.868 -0.078 0.000 0.892 18 T HN -0.471 7.786 8.240 0.028 0.000 0.514 19 T N 6.204 120.795 114.554 0.061 0.000 2.982 19 T HA 0.275 4.807 4.350 0.055 -0.149 0.321 19 T C -1.921 172.715 174.700 -0.108 0.000 1.229 19 T CA -1.086 61.081 62.100 0.110 0.000 1.044 19 T CB 1.938 71.002 68.868 0.327 0.000 1.184 19 T HN 0.201 8.472 8.240 0.052 0.000 0.477 20 L N 2.344 123.492 121.223 -0.124 0.000 2.357 20 L HA 0.839 4.916 4.340 -0.652 -0.128 0.273 20 L C -1.881 175.016 176.870 0.046 0.000 1.080 20 L CA -1.244 53.420 54.840 -0.293 0.000 0.803 20 L CB 1.852 43.769 42.059 -0.237 0.000 1.174 20 L HN -0.277 7.946 8.230 -0.012 0.000 0.443 21 W N -0.792 120.665 121.300 0.262 0.000 2.864 21 W HA 0.544 5.490 4.660 0.312 -0.099 0.343 21 W C -2.051 174.683 176.519 0.358 0.000 1.109 21 W CA -3.143 54.412 57.345 0.351 0.000 1.192 21 W CB 2.876 32.642 29.460 0.509 0.000 1.426 21 W HN 0.906 8.906 8.180 -0.299 0.000 0.529 22 V N 0.850 121.080 119.914 0.526 0.000 2.628 22 V HA 0.443 4.821 4.120 0.431 0.000 0.306 22 V C -2.332 173.985 176.094 0.372 0.000 1.045 22 V CA -3.142 59.378 62.300 0.367 0.000 0.905 22 V CB 3.370 35.263 31.823 0.118 0.000 0.997 22 V HN 0.776 9.152 8.190 0.502 0.115 0.436 23 Y N 5.314 125.714 120.300 0.168 0.000 2.499 23 Y HA 0.519 5.341 4.550 0.131 -0.193 0.347 23 Y C -2.354 173.569 175.900 0.038 0.000 0.987 23 Y CA -2.696 55.471 58.100 0.111 0.000 1.044 23 Y CB 2.527 41.046 38.460 0.099 0.000 1.245 23 Y HN -0.437 7.934 8.280 0.150 0.000 0.461 24 K N 1.358 121.768 120.400 0.016 0.000 2.283 24 K HA 0.112 4.288 4.320 -0.241 0.000 0.257 24 K C -0.713 175.907 176.600 0.032 0.000 1.066 24 K CA -1.071 55.167 56.287 -0.081 0.000 0.891 24 K CB 3.399 35.857 32.500 -0.070 0.000 1.438 24 K HN 0.097 8.443 8.250 0.160 0.000 0.464 25 G N -0.277 108.524 108.800 0.002 0.000 2.464 25 G HA2 -0.198 3.770 3.960 0.013 0.000 0.216 25 G HA3 -0.198 3.790 3.960 0.047 0.000 0.216 25 G C -1.427 173.491 174.900 0.030 0.000 1.186 25 G CA -0.231 44.884 45.100 0.026 0.000 1.010 25 G HN 0.078 8.349 8.290 -0.032 0.000 0.585 26 S N 0.104 115.829 115.700 0.042 0.000 2.570 26 S HA 0.275 4.772 4.470 0.045 0.000 0.270 26 S C -1.390 173.235 174.600 0.041 0.000 1.149 26 S CA -0.423 57.800 58.200 0.040 0.000 0.837 26 S CB 0.991 64.206 63.200 0.026 0.000 1.124 26 S HN 0.064 8.401 8.310 0.045 0.000 0.465 27 G N 4.644 113.468 108.800 0.039 0.000 3.421 27 G HA2 -0.115 3.861 3.960 0.026 0.000 0.686 27 G HA3 -0.115 3.859 3.960 0.023 0.000 0.686 27 G C -1.848 173.066 174.900 0.024 0.000 1.056 27 G CA -0.440 44.678 45.100 0.029 0.000 0.891 27 G HN 0.209 8.525 8.290 0.043 0.000 0.514 28 D N -0.665 119.748 120.400 0.021 0.000 2.890 28 D HA -0.307 4.349 4.640 0.027 0.000 0.226 28 D C -0.842 175.438 176.300 -0.034 0.000 1.207 28 D CA -0.102 53.901 54.000 0.005 0.000 0.764 28 D CB -1.431 39.361 40.800 -0.013 0.000 0.948 28 D HN -0.005 8.382 8.370 0.027 0.000 0.404 29 P HA -0.172 4.281 4.420 0.055 0.000 0.215 29 P C -1.221 175.807 177.300 -0.454 0.000 1.157 29 P CA 2.004 65.044 63.100 -0.100 0.000 0.859 29 P CB 0.142 31.792 31.700 -0.083 0.000 0.786 30 Y N -4.069 116.225 120.300 -0.011 0.000 2.535 30 Y HA 0.034 4.500 4.550 -0.141 0.000 0.266 30 Y C 1.964 177.815 175.900 -0.082 0.000 1.088 30 Y CA 0.452 58.513 58.100 -0.064 0.000 1.285 30 Y CB -0.685 37.771 38.460 -0.006 0.000 1.166 30 Y HN -0.564 7.807 8.280 0.151 0.000 0.525 31 A N 0.495 123.367 122.820 0.087 0.000 1.849 31 A HA -0.243 4.101 4.320 0.040 0.000 0.217 31 A C 0.287 177.860 177.584 -0.018 0.000 1.202 31 A CA 2.263 54.318 52.037 0.031 0.000 0.629 31 A CB -0.330 18.685 19.000 0.025 0.000 0.834 31 A HN -0.193 8.026 8.150 0.115 0.000 0.447 32 N N -5.747 112.921 118.700 -0.054 0.000 2.785 32 N HA 0.295 4.987 4.740 -0.079 0.000 0.224 32 N C -2.036 173.406 175.510 -0.113 0.000 1.448 32 N CA -1.173 51.832 53.050 -0.075 0.000 0.748 32 N CB 1.239 39.698 38.487 -0.046 0.000 1.385 32 N HN -0.408 7.938 8.380 -0.056 0.000 0.538 33 P HA 0.023 4.688 4.420 -0.194 -0.361 0.226 33 P C -0.368 176.838 177.300 -0.156 0.000 1.153 33 P CA 1.004 63.947 63.100 -0.261 0.000 0.777 33 P CB 0.400 31.712 31.700 -0.646 0.000 0.794 34 L N -4.824 116.315 121.223 -0.141 0.000 2.187 34 L HA -0.263 3.976 4.340 -0.168 0.000 0.213 34 L C 1.201 178.026 176.870 -0.076 0.000 1.100 34 L CA 1.892 56.654 54.840 -0.130 0.000 0.765 34 L CB -0.556 41.425 42.059 -0.130 0.000 0.904 34 L HN -0.207 7.885 8.230 -0.143 0.052 0.437 35 S N -2.226 113.440 115.700 -0.056 0.000 2.344 35 S HA -0.225 4.230 4.470 -0.026 0.000 0.217 35 S C 0.229 174.829 174.600 -0.001 0.000 1.033 35 S CA 2.164 60.348 58.200 -0.027 0.000 1.017 35 S CB 0.307 63.492 63.200 -0.024 0.000 0.941 35 S HN -0.641 7.599 8.310 -0.068 0.029 0.430 36 D N -0.729 119.674 120.400 0.005 0.000 2.370 36 D HA -0.106 4.551 4.640 0.030 0.000 0.235 36 D C 0.892 177.233 176.300 0.067 0.000 1.228 36 D CA 0.260 54.281 54.000 0.034 0.000 0.884 36 D CB 0.350 41.176 40.800 0.045 0.000 1.201 36 D HN -0.184 8.179 8.370 -0.013 0.000 0.456 37 V N -6.182 113.778 119.914 0.076 0.000 3.249 37 V HA 0.141 4.343 4.120 0.137 0.000 0.338 37 V C -0.877 175.287 176.094 0.117 0.000 1.363 37 V CA -0.710 61.650 62.300 0.100 0.000 1.205 37 V CB -0.397 31.460 31.823 0.057 0.000 1.164 37 V HN -0.003 8.223 8.190 0.060 0.000 0.458 38 D N -0.163 120.324 120.400 0.144 0.000 2.371 38 D HA -0.117 4.584 4.640 0.102 0.000 0.221 38 D C 0.058 176.504 176.300 0.243 0.000 0.986 38 D CA 1.007 55.103 54.000 0.160 0.000 0.899 38 D CB 0.218 41.129 40.800 0.184 0.000 0.902 38 D HN -0.689 7.898 8.370 0.136 -0.135 0.530 39 W N 2.494 123.825 121.300 0.052 0.000 2.443 39 W HA -0.285 4.454 4.660 0.133 0.000 0.335 39 W C -1.276 175.262 176.519 0.032 0.000 1.382 39 W CA 1.047 58.420 57.345 0.048 0.000 1.305 39 W CB -0.543 28.882 29.460 -0.059 0.000 1.283 39 W HN -0.355 7.959 8.180 0.346 0.074 0.567 40 S N 8.286 124.091 115.700 0.175 0.000 2.775 40 S HA 0.277 4.538 4.470 -0.348 0.000 0.277 40 S C -1.140 173.509 174.600 0.082 0.000 1.156 40 S CA -1.469 56.684 58.200 -0.078 0.000 1.081 40 S CB 1.996 65.195 63.200 -0.002 0.000 1.054 40 S HN 0.041 8.684 8.310 0.555 0.000 0.482 41 R N 6.984 127.435 120.500 -0.081 0.000 2.491 41 R HA -0.018 4.655 4.340 0.554 0.000 0.283 41 R C -0.749 175.652 176.300 0.169 0.000 1.072 41 R CA 0.560 56.788 56.100 0.214 0.000 1.048 41 R CB -0.706 29.660 30.300 0.110 0.000 0.983 41 R HN 0.493 8.505 8.270 -0.430 0.000 0.450 42 L N 1.273 122.646 121.223 0.249 0.000 2.262 42 L HA 0.253 4.686 4.340 0.156 0.000 0.197 42 L C -0.818 176.184 176.870 0.221 0.000 1.073 42 L CA 0.918 55.880 54.840 0.205 0.000 0.800 42 L CB 0.872 43.071 42.059 0.232 0.000 0.987 42 L HN -0.213 8.226 8.230 0.349 0.000 0.470 43 A N -7.517 115.437 122.820 0.224 0.000 2.456 43 A HA 0.168 4.581 4.320 0.155 0.000 0.294 43 A C -2.826 174.857 177.584 0.165 0.000 1.057 43 A CA -0.541 51.613 52.037 0.195 0.000 0.623 43 A CB 1.871 21.025 19.000 0.257 0.000 1.338 43 A HN -0.878 7.414 8.150 0.237 0.000 0.464 44 K N -0.656 119.817 120.400 0.122 0.000 2.297 44 K HA 0.155 4.638 4.320 0.107 -0.099 0.286 44 K C -1.301 175.351 176.600 0.086 0.000 1.053 44 K CA -0.287 56.056 56.287 0.094 0.000 0.940 44 K CB 0.747 33.282 32.500 0.058 0.000 1.019 44 K HN 0.385 8.698 8.250 0.105 0.000 0.475 45 V N 5.181 125.126 119.914 0.051 0.000 2.350 45 V HA 0.199 4.524 4.120 0.095 -0.148 0.276 45 V C -0.799 175.300 176.094 0.009 0.000 1.028 45 V CA -1.483 60.841 62.300 0.040 0.000 0.860 45 V CB 1.312 33.116 31.823 -0.031 0.000 0.990 45 V HN 0.273 8.373 8.190 0.036 0.112 0.453 46 K N 7.810 128.227 120.400 0.028 0.000 2.002 46 K HA -0.194 4.128 4.320 0.003 0.000 0.209 46 K C 0.074 176.662 176.600 -0.020 0.000 1.048 46 K CA 2.379 58.670 56.287 0.006 0.000 0.930 46 K CB 0.473 32.981 32.500 0.013 0.000 0.714 46 K HN 0.312 8.594 8.250 0.054 0.000 0.438 47 D N -6.612 113.781 120.400 -0.013 0.000 2.615 47 D HA 0.104 4.690 4.640 -0.089 0.000 0.267 47 D C -2.583 173.704 176.300 -0.022 0.000 1.236 47 D CA -0.737 53.238 54.000 -0.041 0.000 0.839 47 D CB 3.343 44.132 40.800 -0.018 0.000 1.380 47 D HN -0.628 7.754 8.370 0.021 0.000 0.433 48 L N 0.425 121.610 121.223 -0.063 0.000 2.410 48 L HA 0.514 4.899 4.340 0.074 0.000 0.270 48 L C -1.720 175.166 176.870 0.027 0.000 0.983 48 L CA -0.766 54.059 54.840 -0.025 0.000 0.822 48 L CB 3.585 45.542 42.059 -0.170 0.000 1.285 48 L HN 0.145 8.323 8.230 -0.088 0.000 0.409 49 T N 7.515 122.091 114.554 0.037 0.000 3.053 49 T HA 0.491 4.870 4.350 0.048 0.000 0.363 49 T C -1.992 172.702 174.700 -0.010 0.000 1.239 49 T CA -2.477 59.638 62.100 0.026 0.000 1.071 49 T CB 0.259 69.132 68.868 0.008 0.000 1.089 49 T HN 0.704 8.983 8.240 0.064 0.000 0.527 50 P HA 0.018 4.317 4.420 -0.203 0.000 0.252 50 P C -0.252 177.072 177.300 0.039 0.000 1.694 50 P CA -0.688 62.406 63.100 -0.010 0.000 1.163 50 P CB -0.880 30.900 31.700 0.134 0.000 1.934 51 G N 2.713 111.516 108.800 0.005 0.000 2.636 51 G HA2 -0.080 3.899 3.960 0.032 0.000 0.246 51 G HA3 -0.080 3.889 3.960 0.015 0.000 0.246 51 G C -0.519 174.424 174.900 0.072 0.000 1.216 51 G CA -0.660 44.459 45.100 0.032 0.000 0.854 51 G HN -0.423 7.810 8.290 -0.046 0.029 0.572 52 E N 0.235 120.472 120.200 0.061 0.000 2.385 52 E HA -0.003 4.400 4.350 0.088 0.000 0.254 52 E C 0.189 176.831 176.600 0.071 0.000 1.228 52 E CA -0.292 56.151 56.400 0.070 0.000 0.956 52 E CB 1.020 30.751 29.700 0.052 0.000 1.116 52 E HN -0.020 8.366 8.360 0.044 0.000 0.507 53 L N -7.289 113.976 121.223 0.070 0.000 2.685 53 L HA 0.250 4.629 4.340 0.065 0.000 0.235 53 L C -0.352 176.550 176.870 0.053 0.000 1.070 53 L CA 0.562 55.441 54.840 0.066 0.000 0.888 53 L CB 0.269 42.372 42.059 0.072 0.000 1.203 53 L HN 0.187 8.458 8.230 0.068 0.000 0.499 54 T N -5.419 109.165 114.554 0.050 0.000 3.935 54 T HA -0.452 3.924 4.350 0.042 0.000 0.346 54 T C -0.937 173.788 174.700 0.041 0.000 0.758 54 T CA 0.413 62.538 62.100 0.042 0.000 1.874 54 T CB -1.206 67.683 68.868 0.034 0.000 1.875 54 T HN -0.216 8.056 8.240 0.054 0.000 0.802 55 A N -0.668 122.182 122.820 0.049 0.000 2.378 55 A HA 0.081 4.425 4.320 0.040 0.000 0.293 55 A C -0.621 176.992 177.584 0.048 0.000 1.250 55 A CA -0.547 51.518 52.037 0.046 0.000 0.915 55 A CB 1.450 20.480 19.000 0.050 0.000 1.402 55 A HN -0.450 7.705 8.150 0.055 0.027 0.502 56 E N -0.597 119.630 120.200 0.045 0.000 2.423 56 E HA 0.062 4.434 4.350 0.036 0.000 0.198 56 E C -0.952 175.686 176.600 0.063 0.000 1.038 56 E CA -0.265 56.160 56.400 0.042 0.000 1.011 56 E CB 0.388 30.105 29.700 0.027 0.000 1.118 56 E HN 0.075 8.460 8.360 0.042 0.000 0.451 57 S N -0.133 115.616 115.700 0.080 0.000 2.646 57 S HA 0.164 4.688 4.470 0.089 0.000 0.276 57 S C -1.409 173.303 174.600 0.188 0.000 1.222 57 S CA 0.075 58.333 58.200 0.096 0.000 1.014 57 S CB 0.782 64.014 63.200 0.054 0.000 0.991 57 S HN -0.563 7.696 8.310 0.073 0.095 0.533 58 Y N 1.926 122.219 120.300 -0.012 0.000 2.713 58 Y HA -0.056 4.482 4.550 -0.020 0.000 0.335 58 Y C -1.721 174.168 175.900 -0.018 0.000 1.222 58 Y CA -0.847 57.243 58.100 -0.017 0.000 1.061 58 Y CB 1.688 40.138 38.460 -0.017 0.000 1.314 58 Y HN 0.016 8.378 8.280 0.136 0.000 0.453 59 D N 1.680 121.769 120.400 -0.518 0.000 2.312 59 D HA -0.015 4.506 4.640 -0.199 0.000 0.244 59 D C -0.742 175.553 176.300 -0.008 0.000 1.328 59 D CA 0.111 53.946 54.000 -0.276 0.000 0.965 59 D CB 0.720 41.284 40.800 -0.394 0.000 1.140 59 D HN -0.130 7.358 8.370 -1.469 0.000 0.523 60 D N -0.236 120.184 120.400 0.034 0.000 2.520 60 D HA -0.149 4.574 4.640 0.138 0.000 0.243 60 D C -0.790 175.592 176.300 0.137 0.000 1.160 60 D CA 1.294 55.381 54.000 0.145 0.000 0.877 60 D CB -0.237 40.708 40.800 0.243 0.000 1.150 60 D HN -0.058 8.309 8.370 -0.006 0.000 0.494 61 S N 2.593 118.367 115.700 0.122 0.000 2.525 61 S HA 0.182 4.611 4.470 -0.069 0.000 0.242 61 S C -0.043 174.540 174.600 -0.028 0.000 1.164 61 S CA -0.829 57.380 58.200 0.013 0.000 1.154 61 S CB 0.130 63.365 63.200 0.057 0.000 0.875 61 S HN 0.003 8.402 8.310 0.149 0.000 0.482 62 Y N 0.514 120.848 120.300 0.056 0.000 2.459 62 Y HA 0.347 4.923 4.550 0.042 0.000 0.349 62 Y C -1.490 174.412 175.900 0.004 0.000 1.266 62 Y CA -0.579 57.542 58.100 0.035 0.000 1.483 62 Y CB 0.424 38.909 38.460 0.042 0.000 1.362 62 Y HN -0.126 8.172 8.280 0.143 0.068 0.628 63 L N 1.624 122.928 121.223 0.135 0.000 2.982 63 L HA 0.269 4.643 4.340 0.058 0.000 0.262 63 L C -2.330 174.546 176.870 0.010 0.000 0.932 63 L CA -0.301 54.559 54.840 0.033 0.000 1.058 63 L CB 1.943 43.971 42.059 -0.051 0.000 1.665 63 L HN 0.443 8.779 8.230 0.178 0.000 0.499 64 D N 5.316 125.720 120.400 0.006 0.000 2.354 64 D HA 0.442 5.021 4.640 -0.101 0.000 0.247 64 D C -1.881 174.390 176.300 -0.048 0.000 1.138 64 D CA 0.573 54.541 54.000 -0.053 0.000 0.958 64 D CB 1.876 42.645 40.800 -0.051 0.000 1.144 64 D HN 0.410 8.807 8.370 0.046 0.000 0.458 65 D N -2.346 118.017 120.400 -0.062 0.000 2.301 65 D HA -0.071 4.546 4.640 -0.037 0.000 0.187 65 D C -1.240 175.031 176.300 -0.049 0.000 1.264 65 D CA 0.231 54.203 54.000 -0.046 0.000 0.849 65 D CB 1.954 42.730 40.800 -0.039 0.000 1.828 65 D HN -0.380 7.939 8.370 -0.085 0.000 0.526 66 E N 0.289 120.465 120.200 -0.039 0.000 3.170 66 E HA -0.338 3.995 4.350 -0.029 0.000 0.284 66 E C -1.341 175.233 176.600 -0.044 0.000 0.967 66 E CA 1.237 57.616 56.400 -0.035 0.000 0.919 66 E CB -0.615 29.068 29.700 -0.029 0.000 1.469 66 E HN 0.556 8.896 8.360 -0.034 0.000 0.444 67 D N -5.166 115.198 120.400 -0.059 0.000 2.718 67 D HA -0.283 4.302 4.640 -0.091 0.000 0.242 67 D C -1.098 175.147 176.300 -0.093 0.000 1.123 67 D CA 0.491 54.446 54.000 -0.075 0.000 0.690 67 D CB -2.174 38.596 40.800 -0.051 0.000 1.059 67 D HN 0.048 8.333 8.370 -0.059 0.049 0.429 68 A N -0.283 122.465 122.820 -0.121 0.000 2.386 68 A HA -0.198 4.074 4.320 -0.080 0.000 0.246 68 A C -0.080 177.381 177.584 -0.205 0.000 1.089 68 A CA 0.478 52.437 52.037 -0.130 0.000 0.790 68 A CB 1.201 20.125 19.000 -0.127 0.000 1.042 68 A HN -0.406 7.671 8.150 -0.122 0.000 0.497 69 D N 0.528 120.846 120.400 -0.137 0.000 2.943 69 D HA 0.150 4.616 4.640 -0.291 0.000 0.347 69 D C -1.203 175.136 176.300 0.065 0.000 1.305 69 D CA 0.077 54.013 54.000 -0.106 0.000 0.870 69 D CB 0.165 40.995 40.800 0.051 0.000 1.081 69 D HN 0.112 8.442 8.370 -0.067 0.000 0.492 70 W N -4.279 117.030 121.300 0.015 0.000 4.141 70 W HA -0.277 4.395 4.660 0.021 0.000 0.336 70 W C -0.636 175.892 176.519 0.015 0.000 1.258 70 W CA 0.010 57.364 57.345 0.016 0.000 0.747 70 W CB -2.668 26.800 29.460 0.013 0.000 2.338 70 W HN -0.181 7.680 8.180 -0.532 0.000 1.410 71 T N -3.014 111.619 114.554 0.131 0.000 2.759 71 T HA -0.253 4.160 4.350 0.105 0.000 0.269 71 T C 0.100 174.854 174.700 0.091 0.000 1.042 71 T CA 1.911 64.067 62.100 0.093 0.000 1.140 71 T CB 0.161 69.054 68.868 0.042 0.000 0.864 71 T HN -0.297 7.938 8.240 0.050 0.035 0.455 72 A N 0.243 123.115 122.820 0.088 0.000 2.427 72 A HA 0.236 4.606 4.320 0.083 0.000 0.298 72 A C -1.242 176.403 177.584 0.102 0.000 1.036 72 A CA -0.284 51.801 52.037 0.080 0.000 0.701 72 A CB 1.477 20.505 19.000 0.047 0.000 1.250 72 A HN -0.631 7.552 8.150 0.077 0.012 0.412 73 T N -0.247 114.373 114.554 0.110 0.000 2.909 73 T HA 0.184 4.609 4.350 0.125 0.000 0.299 73 T C -0.087 174.666 174.700 0.089 0.000 1.073 73 T CA -0.679 61.497 62.100 0.127 0.000 0.999 73 T CB 1.971 70.950 68.868 0.185 0.000 1.098 73 T HN -0.208 8.089 8.240 0.095 0.000 0.477 74 G N 2.329 111.180 108.800 0.084 0.000 2.343 74 G HA2 0.263 4.256 3.960 0.054 0.000 0.319 74 G HA3 0.263 4.257 3.960 0.056 0.000 0.319 74 G C -1.126 173.813 174.900 0.065 0.000 1.126 74 G CA -0.054 45.084 45.100 0.063 0.000 0.889 74 G HN 0.046 8.394 8.290 0.098 0.000 0.457 75 Q N 0.079 119.910 119.800 0.052 0.000 2.364 75 Q HA 0.112 4.481 4.340 0.049 0.000 0.257 75 Q C -1.256 174.767 176.000 0.038 0.000 0.956 75 Q CA -0.178 55.653 55.803 0.046 0.000 0.924 75 Q CB 0.776 29.541 28.738 0.045 0.000 1.413 75 Q HN -0.196 8.102 8.270 0.046 0.000 0.418 76 G N 2.409 111.230 108.800 0.036 0.000 2.537 76 G HA2 0.341 4.319 3.960 0.031 0.000 0.308 76 G HA3 0.341 4.321 3.960 0.034 0.000 0.308 76 G C -1.182 173.736 174.900 0.031 0.000 1.237 76 G CA -0.303 44.816 45.100 0.033 0.000 0.968 76 G HN 0.366 8.678 8.290 0.038 0.000 0.481 77 Q N -1.304 118.515 119.800 0.032 0.000 2.225 77 Q HA -0.045 4.315 4.340 0.033 0.000 0.259 77 Q C -0.444 175.581 176.000 0.041 0.000 0.872 77 Q CA -0.670 55.154 55.803 0.035 0.000 1.042 77 Q CB 0.004 28.763 28.738 0.034 0.000 1.142 77 Q HN 0.117 8.406 8.270 0.032 0.000 0.463 78 K N 1.890 122.314 120.400 0.041 0.000 2.430 78 K HA -0.143 4.205 4.320 0.047 0.000 0.280 78 K C -0.353 176.279 176.600 0.055 0.000 1.063 78 K CA 0.497 56.812 56.287 0.046 0.000 1.071 78 K CB 0.189 32.715 32.500 0.043 0.000 0.899 78 K HN -0.251 7.937 8.250 0.037 0.084 0.473 79 S N 8.078 123.818 115.700 0.068 0.000 2.543 79 S HA 0.088 4.608 4.470 0.083 0.000 0.299 79 S C -2.060 172.593 174.600 0.089 0.000 1.125 79 S CA 0.125 58.377 58.200 0.087 0.000 1.098 79 S CB 0.021 63.288 63.200 0.112 0.000 1.063 79 S HN 0.514 8.863 8.310 0.066 0.000 0.493 80 A N 3.819 126.687 122.820 0.081 0.000 2.465 80 A HA 0.311 4.679 4.320 0.079 0.000 0.292 80 A C -1.518 176.120 177.584 0.090 0.000 1.041 80 A CA 0.338 52.422 52.037 0.078 0.000 0.718 80 A CB 1.834 20.872 19.000 0.064 0.000 1.266 80 A HN -0.547 7.648 8.150 0.075 0.000 0.403 81 G N 3.532 112.393 108.800 0.101 0.000 3.231 81 G HA2 -0.059 3.983 3.960 0.137 0.000 0.232 81 G HA3 -0.059 4.012 3.960 0.185 0.000 0.232 81 G C -1.234 173.759 174.900 0.155 0.000 2.928 81 G CA -0.524 44.666 45.100 0.150 0.000 0.879 81 G HN 0.093 8.441 8.290 0.083 -0.008 0.424 82 D N -0.870 119.573 120.400 0.072 0.000 2.341 82 D HA 0.003 4.769 4.640 0.023 -0.113 0.235 82 D C -0.291 176.005 176.300 -0.006 0.000 1.265 82 D CA -0.094 53.917 54.000 0.019 0.000 0.888 82 D CB 0.344 41.122 40.800 -0.036 0.000 1.192 82 D HN -0.369 8.034 8.370 0.055 0.000 0.462 83 T N -0.018 114.531 114.554 -0.009 0.000 3.170 83 T HA 0.187 4.459 4.350 -0.130 0.000 0.315 83 T C -1.223 173.543 174.700 0.110 0.000 0.967 83 T CA -0.188 61.904 62.100 -0.014 0.000 1.024 83 T CB 2.568 71.400 68.868 -0.059 0.000 1.018 83 T HN 0.234 8.474 8.240 -0.000 0.000 0.449 84 S N 7.401 123.112 115.700 0.018 0.000 2.438 84 S HA 0.514 4.808 4.470 -0.293 0.000 0.293 84 S C -1.852 172.768 174.600 0.033 0.000 1.141 84 S CA 0.094 58.235 58.200 -0.098 0.000 1.080 84 S CB 0.860 63.996 63.200 -0.108 0.000 0.978 84 S HN -0.035 8.267 8.310 -0.014 0.000 0.479 85 F N 2.921 122.796 119.950 -0.124 0.000 2.591 85 F HA 0.616 5.166 4.527 -0.104 -0.085 0.309 85 F C -1.879 173.860 175.800 -0.101 0.000 1.098 85 F CA -2.403 55.529 58.000 -0.114 0.000 0.937 85 F CB 2.583 41.509 39.000 -0.124 0.000 1.250 85 F HN 0.824 8.588 8.300 -0.893 0.000 0.447 86 T N 3.175 117.750 114.554 0.035 0.000 2.909 86 T HA 0.064 4.355 4.350 -0.097 0.000 0.289 86 T C -1.096 173.640 174.700 0.060 0.000 1.005 86 T CA 0.887 62.978 62.100 -0.015 0.000 1.084 86 T CB 0.898 69.759 68.868 -0.012 0.000 0.975 86 T HN -0.039 8.248 8.240 0.077 0.000 0.509 87 L N 2.500 123.743 121.223 0.033 0.000 2.301 87 L HA 0.762 5.318 4.340 0.120 -0.144 0.264 87 L C -1.601 175.321 176.870 0.085 0.000 1.016 87 L CA -2.107 52.787 54.840 0.090 0.000 0.821 87 L CB 4.021 46.143 42.059 0.106 0.000 1.346 87 L HN 0.646 8.758 8.230 -0.018 0.107 0.429 88 A N -1.177 121.720 122.820 0.128 0.000 2.488 88 A HA 0.288 4.804 4.320 0.131 -0.117 0.295 88 A C -2.104 175.607 177.584 0.210 0.000 1.045 88 A CA -0.322 51.796 52.037 0.135 0.000 0.703 88 A CB 2.952 21.998 19.000 0.077 0.000 1.271 88 A HN -0.133 8.107 8.150 0.149 0.000 0.400 89 W N 5.019 126.328 121.300 0.015 0.000 2.361 89 W HA 0.165 4.840 4.660 0.026 0.000 0.314 89 W C -1.792 174.735 176.519 0.013 0.000 1.041 89 W CA -0.715 56.641 57.345 0.018 0.000 1.241 89 W CB 2.138 31.608 29.460 0.016 0.000 1.279 89 W HN 0.540 8.764 8.180 0.293 0.132 0.436 90 M N 5.473 124.954 119.600 -0.198 0.000 2.283 90 M HA 0.355 4.817 4.480 -0.029 0.000 0.314 90 M C -1.485 174.676 176.300 -0.231 0.000 1.153 90 M CA -1.911 53.296 55.300 -0.155 0.000 1.084 90 M CB 1.497 33.997 32.600 -0.167 0.000 1.468 90 M HN -0.374 7.874 8.290 -0.401 -0.198 0.474 91 P HA -0.045 4.391 4.420 0.028 0.000 0.267 91 P C -0.359 176.866 177.300 -0.124 0.000 1.328 91 P CA 0.677 63.747 63.100 -0.050 0.000 0.990 91 P CB -1.695 30.005 31.700 -0.000 0.000 1.168 92 G N 5.048 113.724 108.800 -0.208 0.000 2.183 92 G HA2 -0.235 3.664 3.960 -0.103 0.000 0.168 92 G HA3 -0.235 3.645 3.960 -0.133 0.000 0.168 92 G C -0.622 174.085 174.900 -0.322 0.000 1.008 92 G CA -0.258 44.729 45.100 -0.187 0.000 0.677 92 G HN -0.004 8.128 8.290 -0.263 0.000 0.498 93 E N -0.137 119.655 120.200 -0.680 0.000 2.504 93 E HA 0.228 4.329 4.350 -0.416 0.000 0.253 93 E C -1.266 174.918 176.600 -0.694 0.000 1.151 93 E CA -1.044 54.912 56.400 -0.741 0.000 0.972 93 E CB 1.849 30.983 29.700 -0.943 0.000 1.247 93 E HN -0.398 7.415 8.360 -0.912 0.000 0.519 94 Q N -1.623 117.988 119.800 -0.314 0.000 2.397 94 Q HA 0.259 4.902 4.340 0.505 0.000 0.275 94 Q C -1.095 175.170 176.000 0.442 0.000 1.090 94 Q CA -0.912 55.005 55.803 0.190 0.000 0.809 94 Q CB 2.192 30.987 28.738 0.095 0.000 1.362 94 Q HN 0.225 8.304 8.270 -0.319 0.000 0.431 95 G N -0.417 108.767 108.800 0.639 0.000 3.509 95 G HA2 -0.210 3.932 3.960 0.303 0.000 0.220 95 G HA3 -0.210 4.197 3.960 0.630 -0.069 0.220 95 G C 0.552 175.609 174.900 0.263 0.000 0.951 95 G CA 0.470 45.869 45.100 0.498 0.000 0.844 95 G HN 0.283 8.927 8.290 0.590 0.000 0.568 96 Q N 1.378 121.217 119.800 0.065 0.000 1.956 96 Q HA -0.493 3.573 4.340 -0.456 0.000 0.208 96 Q C 1.373 177.331 176.000 -0.070 0.000 0.998 96 Q CA 4.071 59.695 55.803 -0.298 0.000 0.855 96 Q CB -0.540 27.883 28.738 -0.525 0.000 0.928 96 Q HN 0.503 8.986 8.270 0.356 0.000 0.418 97 Q N -3.031 116.769 119.800 -0.000 0.000 2.197 97 Q HA -0.331 4.017 4.340 0.014 0.000 0.207 97 Q C 1.628 177.667 176.000 0.065 0.000 0.984 97 Q CA 2.850 58.671 55.803 0.030 0.000 0.869 97 Q CB -1.068 27.694 28.738 0.039 0.000 0.906 97 Q HN 0.411 8.694 8.270 0.022 0.000 0.426 98 A N 1.109 123.984 122.820 0.091 0.000 1.845 98 A HA -0.222 4.130 4.320 0.054 0.000 0.215 98 A C 1.994 179.708 177.584 0.217 0.000 1.195 98 A CA 2.445 54.549 52.037 0.112 0.000 0.616 98 A CB -0.945 18.134 19.000 0.132 0.000 0.832 98 A HN -0.355 7.725 8.150 0.102 0.131 0.443 99 L N -1.511 119.850 121.223 0.231 0.000 1.994 99 L HA -0.272 4.359 4.340 0.484 0.000 0.208 99 L C 2.163 179.185 176.870 0.253 0.000 1.071 99 L CA 2.767 57.777 54.840 0.284 0.000 0.745 99 L CB -1.247 40.889 42.059 0.128 0.000 0.892 99 L HN -0.222 8.106 8.230 0.163 0.000 0.431 100 L N -1.127 120.177 121.223 0.136 0.000 2.013 100 L HA -0.537 3.886 4.340 0.139 0.000 0.212 100 L C 1.923 178.920 176.870 0.213 0.000 1.073 100 L CA 3.511 58.434 54.840 0.138 0.000 0.753 100 L CB -0.330 41.761 42.059 0.053 0.000 0.890 100 L HN 0.141 8.414 8.230 0.070 0.000 0.432 101 A N -1.622 121.306 122.820 0.180 0.000 1.930 101 A HA -0.236 4.165 4.320 0.135 0.000 0.217 101 A C 1.817 179.552 177.584 0.252 0.000 1.175 101 A CA 2.813 54.947 52.037 0.161 0.000 0.627 101 A CB -0.981 18.070 19.000 0.085 0.000 0.815 101 A HN 0.017 8.145 8.150 0.147 0.110 0.443 102 W N 0.214 121.587 121.300 0.122 0.000 2.333 102 W HA -0.332 4.403 4.660 0.126 0.000 0.316 102 W C 1.701 178.334 176.519 0.191 0.000 1.215 102 W CA 2.479 59.913 57.345 0.149 0.000 1.278 102 W CB -0.363 29.189 29.460 0.155 0.000 1.154 102 W HN -0.154 8.181 8.180 0.412 0.093 0.486 103 F N -1.106 119.035 119.950 0.318 0.000 2.206 103 F HA -0.322 4.335 4.527 0.217 0.000 0.298 103 F C 0.976 176.876 175.800 0.167 0.000 1.090 103 F CA 2.747 60.863 58.000 0.194 0.000 1.323 103 F CB 0.590 39.649 39.000 0.098 0.000 1.028 103 F HN -0.217 8.426 8.300 0.571 0.000 0.492 104 N N -1.850 116.976 118.700 0.211 0.000 2.223 104 N HA -0.295 4.434 4.740 -0.018 0.000 0.185 104 N C 1.645 177.141 175.510 -0.022 0.000 1.016 104 N CA 2.370 55.458 53.050 0.064 0.000 0.863 104 N CB 0.131 38.703 38.487 0.143 0.000 0.983 104 N HN -0.222 8.377 8.380 0.365 0.000 0.429 105 E N 0.059 120.290 120.200 0.051 0.000 2.051 105 E HA -0.106 4.248 4.350 0.008 0.000 0.189 105 E C 0.861 177.450 176.600 -0.018 0.000 0.979 105 E CA 1.068 57.489 56.400 0.036 0.000 0.803 105 E CB 0.973 30.730 29.700 0.096 0.000 0.761 105 E HN -0.253 7.982 8.360 0.142 0.211 0.451 106 G N -0.742 108.065 108.800 0.011 0.000 2.298 106 G HA2 -0.457 3.503 3.960 0.000 0.000 0.287 106 G HA3 -0.457 3.376 3.960 -0.211 0.000 0.287 106 G C -0.923 173.928 174.900 -0.083 0.000 1.075 106 G CA 0.427 45.478 45.100 -0.082 0.000 0.960 106 G HN -0.443 7.914 8.290 0.113 0.000 0.502 107 D N -1.011 119.452 120.400 0.105 0.000 2.523 107 D HA 0.330 4.945 4.640 -0.041 0.000 0.236 107 D C -1.039 175.429 176.300 0.279 0.000 1.094 107 D CA -1.087 52.967 54.000 0.090 0.000 0.942 107 D CB 3.013 43.854 40.800 0.069 0.000 1.447 107 D HN -0.334 8.187 8.370 0.251 0.000 0.479 108 T N 0.657 115.346 114.554 0.224 0.000 2.900 108 T HA -0.041 4.604 4.350 0.491 0.000 0.307 108 T C -0.633 174.265 174.700 0.331 0.000 1.065 108 T CA 1.232 63.532 62.100 0.334 0.000 1.105 108 T CB 0.574 69.581 68.868 0.232 0.000 0.979 108 T HN -0.027 8.281 8.240 0.112 0.000 0.544 109 R N 3.340 124.092 120.500 0.420 0.000 2.707 109 R HA 0.291 4.741 4.340 0.184 0.000 0.272 109 R C -2.727 173.770 176.300 0.329 0.000 1.011 109 R CA -1.047 55.269 56.100 0.359 0.000 0.893 109 R CB 3.741 34.353 30.300 0.520 0.000 1.233 109 R HN 0.285 8.712 8.270 0.469 0.124 0.464 110 A N 3.008 125.915 122.820 0.145 0.000 2.291 110 A HA 0.516 5.017 4.320 0.110 -0.115 0.311 110 A C -2.186 175.483 177.584 0.141 0.000 1.224 110 A CA -1.331 50.746 52.037 0.066 0.000 0.821 110 A CB 1.512 20.434 19.000 -0.131 0.000 1.172 110 A HN 0.540 8.707 8.150 0.029 0.000 0.494 111 Y N 0.652 121.103 120.300 0.253 0.000 2.665 111 Y HA 0.804 5.602 4.550 0.276 -0.082 0.336 111 Y C -2.696 173.354 175.900 0.250 0.000 1.085 111 Y CA -3.201 55.059 58.100 0.266 0.000 1.096 111 Y CB 3.516 42.152 38.460 0.293 0.000 1.301 111 Y HN 0.835 9.004 8.280 -0.184 0.000 0.493 112 K N -3.464 117.168 120.400 0.386 0.000 2.527 112 K HA 0.803 5.349 4.320 0.171 -0.123 0.260 112 K C -1.846 174.696 176.600 -0.098 0.000 0.937 112 K CA -1.084 55.295 56.287 0.154 0.000 0.826 112 K CB 4.191 36.747 32.500 0.093 0.000 1.359 112 K HN 0.752 9.269 8.250 0.445 0.000 0.434 113 I N 1.171 121.665 120.570 -0.127 0.000 2.433 113 I HA 0.365 4.180 4.170 -0.591 0.000 0.292 113 I C -1.190 174.730 176.117 -0.329 0.000 1.001 113 I CA -1.459 59.632 61.300 -0.348 0.000 1.119 113 I CB 3.332 41.173 38.000 -0.265 0.000 1.289 113 I HN 0.600 8.839 8.210 0.048 0.000 0.438 114 R N 5.517 125.697 120.500 -0.533 0.000 2.390 114 R HA 0.248 4.636 4.340 -0.107 -0.112 0.291 114 R C -1.225 175.021 176.300 -0.090 0.000 1.070 114 R CA -0.800 55.159 56.100 -0.234 0.000 1.014 114 R CB 0.691 30.900 30.300 -0.152 0.000 1.007 114 R HN -0.223 7.599 8.270 -0.747 0.000 0.466 115 F N 2.251 122.169 119.950 -0.054 0.000 2.408 115 F HA 0.323 4.838 4.527 -0.020 0.000 0.325 115 F C 0.309 176.115 175.800 0.010 0.000 1.082 115 F CA -2.321 55.669 58.000 -0.017 0.000 1.032 115 F CB 0.742 39.737 39.000 -0.008 0.000 1.259 115 F HN -0.063 8.434 8.300 0.328 0.000 0.503 116 P HA -0.026 4.446 4.420 0.088 0.000 0.226 116 P C -0.924 176.450 177.300 0.123 0.000 1.153 116 P CA 1.991 65.161 63.100 0.116 0.000 0.777 116 P CB -0.149 31.602 31.700 0.086 0.000 0.794 117 N N -3.451 115.346 118.700 0.161 0.000 2.494 117 N HA -0.100 4.687 4.740 0.078 0.000 0.182 117 N C 0.593 176.150 175.510 0.078 0.000 1.076 117 N CA 0.384 53.493 53.050 0.099 0.000 0.908 117 N CB -0.126 38.404 38.487 0.071 0.000 0.967 117 N HN 0.095 8.573 8.380 0.251 0.054 0.449 118 G N -2.097 106.765 108.800 0.104 0.000 2.179 118 G HA2 -0.286 3.729 3.960 0.092 0.000 0.220 118 G HA3 -0.286 3.710 3.960 0.060 0.000 0.220 118 G C -0.309 174.638 174.900 0.078 0.000 0.990 118 G CA 0.181 45.331 45.100 0.083 0.000 0.646 118 G HN -0.385 7.818 8.290 0.142 0.172 0.517 119 T N -0.085 114.521 114.554 0.087 0.000 2.902 119 T HA 0.459 4.831 4.350 0.036 0.000 0.287 119 T C -1.476 173.284 174.700 0.100 0.000 1.048 119 T CA -1.823 60.309 62.100 0.052 0.000 0.941 119 T CB 1.234 70.084 68.868 -0.029 0.000 1.432 119 T HN -0.386 7.871 8.240 0.116 0.053 0.586 120 V N -0.499 119.450 119.914 0.060 0.000 2.969 120 V HA 0.293 4.625 4.120 0.134 -0.132 0.304 120 V C -2.368 173.767 176.094 0.069 0.000 1.192 120 V CA -1.690 60.654 62.300 0.074 0.000 0.962 120 V CB 3.019 34.853 31.823 0.018 0.000 1.045 120 V HN -0.049 8.146 8.190 0.009 0.000 0.428 121 D N 7.502 127.995 120.400 0.155 0.000 2.391 121 D HA 0.325 5.001 4.640 0.060 0.000 0.245 121 D C -1.787 174.613 176.300 0.167 0.000 1.069 121 D CA -1.112 52.998 54.000 0.185 0.000 0.831 121 D CB 3.249 44.320 40.800 0.452 0.000 1.204 121 D HN 0.233 8.711 8.370 0.179 0.000 0.503 122 V N 2.798 122.716 119.914 0.007 0.000 2.394 122 V HA 0.148 4.441 4.120 0.100 -0.112 0.282 122 V C -1.074 174.866 176.094 -0.257 0.000 1.031 122 V CA -0.489 61.813 62.300 0.003 0.000 0.881 122 V CB 0.441 32.322 31.823 0.097 0.000 0.982 122 V HN 0.489 8.624 8.190 -0.091 0.000 0.451 123 F N 7.135 126.967 119.950 -0.197 0.000 2.591 123 F HA 0.361 4.802 4.527 -0.143 0.000 0.309 123 F C -2.138 173.398 175.800 -0.441 0.000 1.098 123 F CA -0.887 56.924 58.000 -0.314 0.000 0.937 123 F CB 4.646 43.415 39.000 -0.385 0.000 1.250 123 F HN 1.087 9.247 8.300 -0.057 0.106 0.447 124 R N 1.291 121.790 120.500 -0.003 0.000 2.939 124 R HA 1.000 5.503 4.340 0.036 -0.141 0.254 124 R C -0.402 176.003 176.300 0.175 0.000 1.123 124 R CA -2.198 53.946 56.100 0.074 0.000 1.020 124 R CB 3.244 33.626 30.300 0.136 0.000 1.206 124 R HN 0.250 8.562 8.270 0.069 0.000 0.491 125 G N -1.510 107.453 108.800 0.272 0.000 2.354 125 G HA2 -0.024 4.141 3.960 0.342 0.000 0.582 125 G HA3 -0.024 4.078 3.960 0.237 0.000 0.582 125 G C -2.324 172.837 174.900 0.435 0.000 1.316 125 G CA -0.645 44.646 45.100 0.319 0.000 0.995 125 G HN 0.325 8.789 8.290 0.290 0.000 0.573 126 W N -1.109 120.299 121.300 0.181 0.000 2.573 126 W HA 0.488 5.303 4.660 0.258 0.000 0.326 126 W C -2.192 174.315 176.519 -0.020 0.000 1.049 126 W CA -1.972 55.457 57.345 0.140 0.000 1.220 126 W CB 1.177 30.708 29.460 0.118 0.000 1.373 126 W HN -0.053 8.313 8.180 0.310 0.000 0.507 127 V N 2.651 122.402 119.914 -0.272 0.000 2.585 127 V HA -0.304 3.492 4.120 -0.540 0.000 0.296 127 V C -0.427 175.423 176.094 -0.407 0.000 1.035 127 V CA 1.148 63.142 62.300 -0.510 0.000 1.084 127 V CB 0.200 31.573 31.823 -0.751 0.000 0.953 127 V HN 0.290 8.317 8.190 -0.271 0.000 0.483 128 S N 5.126 120.492 115.700 -0.556 0.000 2.549 128 S HA 0.121 4.465 4.470 -0.210 0.000 0.225 128 S C 0.486 174.995 174.600 -0.152 0.000 1.039 128 S CA 0.145 58.085 58.200 -0.433 0.000 0.942 128 S CB 0.804 63.576 63.200 -0.713 0.000 0.881 128 S HN -0.102 7.879 8.310 -0.548 0.000 0.503 129 S N 3.964 119.520 115.700 -0.240 0.000 2.543 129 S HA 0.149 4.515 4.470 -0.172 0.000 0.299 129 S C -2.161 172.297 174.600 -0.237 0.000 1.125 129 S CA -0.133 57.934 58.200 -0.223 0.000 1.098 129 S CB -0.148 62.888 63.200 -0.273 0.000 1.063 129 S HN -0.732 7.379 8.310 -0.332 0.000 0.493 130 I N 4.892 125.306 120.570 -0.260 0.000 2.571 130 I HA 0.163 4.168 4.170 -0.276 0.000 0.286 130 I C -1.109 174.681 176.117 -0.544 0.000 1.134 130 I CA 0.255 61.335 61.300 -0.367 0.000 1.052 130 I CB 1.802 39.618 38.000 -0.307 0.000 1.237 130 I HN -0.330 7.734 8.210 -0.242 0.000 0.435 131 G N 6.604 115.189 108.800 -0.358 0.000 3.385 131 G HA2 0.247 3.963 3.960 -0.407 0.000 0.179 131 G HA3 0.247 4.054 3.960 -0.255 0.000 0.179 131 G C -1.667 173.102 174.900 -0.218 0.000 1.433 131 G CA 0.351 45.263 45.100 -0.314 0.000 1.086 131 G HN 0.035 8.160 8.290 -0.275 0.000 0.763 132 K N 0.074 120.377 120.400 -0.162 0.000 2.166 132 K HA 0.307 4.547 4.320 -0.133 0.000 0.245 132 K C -1.669 174.864 176.600 -0.112 0.000 0.967 132 K CA -0.644 55.567 56.287 -0.126 0.000 0.863 132 K CB 1.457 33.898 32.500 -0.097 0.000 1.107 132 K HN -0.036 8.122 8.250 -0.154 0.000 0.436 133 A N 0.644 123.404 122.820 -0.100 0.000 2.317 133 A HA 0.116 4.391 4.320 -0.075 0.000 0.327 133 A C -0.585 176.971 177.584 -0.047 0.000 1.178 133 A CA -0.945 51.046 52.037 -0.076 0.000 0.817 133 A CB 1.686 20.636 19.000 -0.085 0.000 1.189 133 A HN 0.056 8.144 8.150 -0.103 0.000 0.489 134 V N 2.755 122.650 119.914 -0.031 0.000 2.530 134 V HA 0.058 4.164 4.120 -0.023 0.000 0.282 134 V C -0.453 175.643 176.094 0.003 0.000 1.048 134 V CA -0.188 62.101 62.300 -0.018 0.000 0.997 134 V CB 0.646 32.457 31.823 -0.020 0.000 0.987 134 V HN 0.418 8.588 8.190 -0.033 0.000 0.477 135 T N 8.343 122.900 114.554 0.005 0.000 2.771 135 T HA 0.306 4.821 4.350 0.036 -0.143 0.281 135 T C -1.433 173.276 174.700 0.016 0.000 0.982 135 T CA -0.694 61.419 62.100 0.021 0.000 0.978 135 T CB 1.114 69.995 68.868 0.021 0.000 0.930 135 T HN 0.240 8.478 8.240 -0.004 0.000 0.447 136 A N 6.663 129.496 122.820 0.022 0.000 2.513 136 A HA 0.160 4.488 4.320 0.012 0.000 0.296 136 A C -1.572 176.023 177.584 0.018 0.000 1.052 136 A CA 0.083 52.130 52.037 0.016 0.000 0.714 136 A CB 1.669 20.675 19.000 0.010 0.000 1.279 136 A HN 0.689 8.742 8.150 0.032 0.116 0.397 137 K N 2.209 122.618 120.400 0.015 0.000 3.257 137 K HA -0.264 4.063 4.320 0.011 0.000 0.270 137 K C -1.219 175.392 176.600 0.018 0.000 0.984 137 K CA 1.117 57.413 56.287 0.014 0.000 0.739 137 K CB -2.188 30.318 32.500 0.011 0.000 1.351 137 K HN 0.599 8.856 8.250 0.012 0.000 0.463 138 E N -7.757 112.457 120.200 0.023 0.000 2.660 138 E HA -0.476 3.895 4.350 0.036 0.000 0.260 138 E C -1.509 175.114 176.600 0.038 0.000 1.122 138 E CA 0.982 57.400 56.400 0.030 0.000 0.755 138 E CB -1.085 28.628 29.700 0.021 0.000 1.345 138 E HN 0.264 8.637 8.360 0.022 0.000 0.421 139 V N -3.012 116.927 119.914 0.043 0.000 2.686 139 V HA 0.195 4.352 4.120 0.062 0.000 0.306 139 V C -1.368 174.770 176.094 0.073 0.000 1.065 139 V CA -1.399 60.933 62.300 0.055 0.000 0.894 139 V CB 2.850 34.694 31.823 0.035 0.000 1.004 139 V HN -0.369 7.685 8.190 0.037 0.159 0.424 140 I N 7.013 127.655 120.570 0.121 0.000 2.428 140 I HA 0.792 5.216 4.170 0.082 -0.205 0.296 140 I C 0.126 176.312 176.117 0.114 0.000 0.985 140 I CA -0.913 60.464 61.300 0.128 0.000 1.260 140 I CB 1.594 39.718 38.000 0.207 0.000 1.389 140 I HN 0.659 8.958 8.210 0.149 0.000 0.484 141 T N 1.777 116.370 114.554 0.066 0.000 2.923 141 T HA 0.553 5.069 4.350 0.069 -0.124 0.311 141 T C -1.865 172.840 174.700 0.008 0.000 1.183 141 T CA -1.544 60.583 62.100 0.044 0.000 1.020 141 T CB 2.975 71.857 68.868 0.024 0.000 1.165 141 T HN 0.953 9.115 8.240 0.045 0.104 0.482 142 R N 2.440 122.936 120.500 -0.007 0.000 2.563 142 R HA 0.382 4.685 4.340 -0.062 0.000 0.262 142 R C -2.572 173.677 176.300 -0.085 0.000 1.128 142 R CA 0.359 56.427 56.100 -0.054 0.000 0.969 142 R CB 4.023 34.283 30.300 -0.067 0.000 1.251 142 R HN 0.633 8.806 8.270 0.012 0.104 0.442 143 T N 5.616 120.095 114.554 -0.124 0.000 2.728 143 T HA 0.004 4.250 4.350 -0.173 0.000 0.296 143 T C -0.467 174.059 174.700 -0.289 0.000 0.940 143 T CA -0.052 61.938 62.100 -0.183 0.000 1.013 143 T CB 0.149 68.923 68.868 -0.157 0.000 0.912 143 T HN 0.225 8.397 8.240 -0.114 0.000 0.484 144 V N 9.488 129.126 119.914 -0.461 0.000 2.483 144 V HA 0.168 4.143 4.120 -0.467 -0.135 0.295 144 V C -2.000 173.511 176.094 -0.972 0.000 1.035 144 V CA -1.223 60.682 62.300 -0.658 0.000 0.896 144 V CB 2.303 33.721 31.823 -0.675 0.000 0.986 144 V HN 0.388 8.300 8.190 -0.464 0.000 0.447 145 K N 6.962 126.957 120.400 -0.676 0.000 2.507 145 K HA 0.493 4.599 4.320 -0.660 -0.182 0.252 145 K C -1.534 174.812 176.600 -0.424 0.000 0.943 145 K CA -1.880 54.082 56.287 -0.542 0.000 0.808 145 K CB 2.376 34.669 32.500 -0.344 0.000 1.142 145 K HN 0.319 8.254 8.250 -0.526 0.000 0.426 146 V N 8.017 127.769 119.914 -0.269 0.000 2.385 146 V HA 0.144 4.021 4.120 -0.405 0.000 0.269 146 V C -0.761 175.181 176.094 -0.254 0.000 1.043 146 V CA -0.961 61.200 62.300 -0.232 0.000 0.906 146 V CB -0.116 31.753 31.823 0.077 0.000 0.995 146 V HN 0.728 8.726 8.190 -0.156 0.099 0.467 147 T N 4.972 119.234 114.554 -0.486 0.000 2.791 147 T HA 0.296 4.528 4.350 -0.197 0.000 0.288 147 T C -1.021 173.416 174.700 -0.438 0.000 0.999 147 T CA -2.567 59.306 62.100 -0.378 0.000 0.952 147 T CB 1.316 69.986 68.868 -0.330 0.000 0.938 147 T HN -0.294 7.500 8.240 -0.744 0.000 0.444 148 N N 5.950 124.599 118.700 -0.086 0.000 2.327 148 N HA 0.025 4.936 4.740 0.286 0.000 0.257 148 N C -0.437 175.256 175.510 0.305 0.000 1.281 148 N CA -0.283 52.869 53.050 0.171 0.000 0.942 148 N CB 0.798 39.388 38.487 0.172 0.000 1.199 148 N HN 0.267 8.623 8.380 -0.039 0.000 0.532 149 V N 0.004 120.145 119.914 0.379 0.000 2.383 149 V HA 0.004 4.297 4.120 0.288 0.000 0.275 149 V C -0.865 175.323 176.094 0.157 0.000 1.036 149 V CA 0.120 62.585 62.300 0.274 0.000 0.889 149 V CB -0.861 31.091 31.823 0.216 0.000 0.985 149 V HN 0.208 8.628 8.190 0.383 0.000 0.459 150 G N 5.639 114.512 108.800 0.122 0.000 3.321 150 G HA2 0.238 4.246 3.960 0.079 0.000 0.169 150 G HA3 0.238 4.246 3.960 0.080 0.000 0.169 150 G C -1.165 173.775 174.900 0.067 0.000 1.153 150 G CA -0.262 44.889 45.100 0.085 0.000 1.007 150 G HN 0.104 8.472 8.290 0.130 0.000 0.668 151 R N 1.922 122.456 120.500 0.055 0.000 2.637 151 R HA 0.401 4.766 4.340 0.041 0.000 0.269 151 R C -0.599 175.727 176.300 0.045 0.000 1.089 151 R CA -1.215 54.911 56.100 0.044 0.000 1.177 151 R CB -0.177 30.145 30.300 0.036 0.000 1.091 151 R HN 0.206 8.509 8.270 0.055 0.000 0.540 152 P HA 0.069 4.514 4.420 0.042 0.000 0.288 152 P C -0.722 176.596 177.300 0.030 0.000 1.291 152 P CA -0.610 62.511 63.100 0.035 0.000 0.766 152 P CB 0.669 32.387 31.700 0.029 0.000 1.242 153 S N -1.628 114.088 115.700 0.026 0.000 2.587 153 S HA -0.069 4.413 4.470 0.020 0.000 0.260 153 S C 0.449 175.059 174.600 0.017 0.000 1.353 153 S CA 0.242 58.453 58.200 0.020 0.000 0.995 153 S CB 0.819 64.029 63.200 0.017 0.000 0.912 153 S HN -0.073 8.253 8.310 0.027 0.000 0.568 154 M N 0.429 120.037 119.600 0.013 0.000 2.198 154 M HA -0.059 4.429 4.480 0.013 0.000 0.292 154 M C -0.481 175.825 176.300 0.011 0.000 1.150 154 M CA 0.933 56.240 55.300 0.011 0.000 1.168 154 M CB -0.055 32.551 32.600 0.009 0.000 1.388 154 M HN -0.058 8.239 8.290 0.012 0.000 0.447 155 A N 2.353 125.178 122.820 0.009 0.000 3.015 155 A HA 0.081 4.406 4.320 0.009 0.000 0.293 155 A C -0.758 176.830 177.584 0.007 0.000 1.572 155 A CA -0.301 51.741 52.037 0.008 0.000 1.274 155 A CB -1.253 17.752 19.000 0.008 0.000 1.156 155 A HN 0.262 8.418 8.150 0.009 0.000 0.562 156 E N 0.000 120.204 120.200 0.006 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.403 56.400 0.005 0.000 0.976 156 E CB 0.000 29.703 29.700 0.004 0.000 0.812 156 E HN 0.000 8.327 8.360 0.007 0.037 0.440