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 3e8m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ 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 M HA 0.000 4.465 4.480 -0.025 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 K N 3.519 123.909 120.400 -0.016 0.000 2.455 2 K HA -0.100 4.219 4.320 -0.003 0.000 0.269 2 K C -0.754 175.841 176.600 -0.010 0.000 0.972 2 K CA 0.386 56.669 56.287 -0.006 0.000 0.938 2 K CB 0.438 32.941 32.500 0.005 0.000 0.931 2 K HN 0.137 8.379 8.250 -0.013 0.000 0.507 3 E N 2.263 122.462 120.200 -0.001 0.000 2.351 3 E HA -0.151 4.198 4.350 -0.003 0.000 0.266 3 E C -1.329 175.277 176.600 0.010 0.000 1.031 3 E CA 0.119 56.520 56.400 0.002 0.000 0.911 3 E CB 0.127 29.831 29.700 0.007 0.000 0.986 3 E HN 0.130 8.491 8.360 0.002 0.000 0.446 4 I N 5.878 126.453 120.570 0.009 0.000 2.433 4 I HA 0.178 4.512 4.170 0.032 -0.145 0.292 4 I C 0.027 176.167 176.117 0.039 0.000 1.001 4 I CA -2.426 58.888 61.300 0.024 0.000 1.119 4 I CB 1.562 39.566 38.000 0.006 0.000 1.289 4 I HN 0.396 8.608 8.210 0.003 0.000 0.438 5 K N 4.513 124.946 120.400 0.054 0.000 2.373 5 K HA 0.218 4.575 4.320 0.063 0.000 0.200 5 K C -1.072 175.586 176.600 0.097 0.000 1.054 5 K CA -1.001 55.325 56.287 0.066 0.000 1.065 5 K CB 1.709 34.240 32.500 0.052 0.000 0.886 5 K HN 0.777 9.060 8.250 0.056 0.000 0.546 6 L N -1.239 120.052 121.223 0.114 0.000 2.565 6 L HA 0.321 4.907 4.340 0.185 -0.136 0.261 6 L C -2.919 174.068 176.870 0.195 0.000 0.932 6 L CA 0.186 55.121 54.840 0.159 0.000 0.878 6 L CB 3.676 45.810 42.059 0.126 0.000 1.333 6 L HN -0.890 7.402 8.230 0.104 0.000 0.409 7 I N 4.526 125.251 120.570 0.259 0.000 2.378 7 I HA 0.564 5.117 4.170 0.340 -0.179 0.291 7 I C -1.621 174.747 176.117 0.419 0.000 0.992 7 I CA -1.088 60.418 61.300 0.344 0.000 1.154 7 I CB 2.087 40.294 38.000 0.345 0.000 1.315 7 I HN 0.056 8.430 8.210 0.273 0.000 0.448 8 L N 6.178 127.686 121.223 0.474 0.000 2.333 8 L HA 1.042 5.852 4.340 0.413 -0.222 0.269 8 L C -0.743 176.448 176.870 0.535 0.000 1.010 8 L CA -1.798 53.336 54.840 0.490 0.000 0.818 8 L CB 3.714 46.038 42.059 0.441 0.000 1.306 8 L HN 0.647 9.181 8.230 0.506 0.000 0.430 9 T N 1.021 115.806 114.554 0.385 0.000 2.982 9 T HA 0.441 4.923 4.350 -0.062 -0.170 0.321 9 T C -1.820 172.905 174.700 0.041 0.000 1.229 9 T CA -1.547 60.634 62.100 0.135 0.000 1.044 9 T CB 2.130 71.122 68.868 0.207 0.000 1.184 9 T HN 0.102 8.547 8.240 0.342 0.000 0.477 10 D N 6.416 126.775 120.400 -0.068 0.000 2.377 10 D HA 0.452 5.341 4.640 -0.002 -0.250 0.245 10 D C -0.028 176.133 176.300 -0.231 0.000 1.196 10 D CA -1.154 52.810 54.000 -0.060 0.000 0.962 10 D CB 1.642 42.434 40.800 -0.014 0.000 1.127 10 D HN -0.175 8.057 8.370 -0.230 0.000 0.471 11 I N -2.179 118.272 120.570 -0.198 0.000 3.325 11 I HA 0.044 3.967 4.170 -0.410 0.000 0.237 11 I C 0.039 176.181 176.117 0.042 0.000 1.068 11 I CA 0.601 61.781 61.300 -0.199 0.000 1.511 11 I CB 0.769 38.670 38.000 -0.164 0.000 1.409 11 I HN 0.249 8.388 8.210 -0.117 0.000 0.464 12 D N -0.366 120.058 120.400 0.040 0.000 2.417 12 D HA -0.171 4.516 4.640 0.079 0.000 0.250 12 D C 0.670 177.006 176.300 0.059 0.000 1.166 12 D CA 1.801 55.838 54.000 0.061 0.000 0.881 12 D CB -0.063 40.764 40.800 0.045 0.000 1.164 12 D HN -0.052 8.329 8.370 0.019 0.000 0.467 13 G N 2.898 111.741 108.800 0.070 0.000 2.199 13 G HA2 -0.382 3.656 3.960 0.049 0.000 0.254 13 G HA3 -0.382 3.837 3.960 0.040 -0.235 0.254 13 G C -0.512 174.434 174.900 0.077 0.000 0.982 13 G CA 0.966 46.100 45.100 0.057 0.000 0.632 13 G HN 0.175 8.512 8.290 0.077 0.000 0.529 14 V N -0.061 119.936 119.914 0.138 0.000 3.097 14 V HA 0.090 4.291 4.120 0.135 0.000 0.223 14 V C 0.195 176.498 176.094 0.348 0.000 1.199 14 V CA 2.031 64.455 62.300 0.207 0.000 1.260 14 V CB 0.832 32.779 31.823 0.207 0.000 1.155 14 V HN -0.378 7.834 8.190 0.156 0.072 0.509 15 W N -1.993 119.358 121.300 0.085 0.000 2.699 15 W HA 0.095 4.856 4.660 0.167 0.000 0.249 15 W C -0.175 176.443 176.519 0.165 0.000 1.280 15 W CA 0.572 58.015 57.345 0.163 0.000 1.345 15 W CB -0.014 29.579 29.460 0.221 0.000 1.128 15 W HN -0.261 8.303 8.180 0.640 0.000 0.642 16 T N -8.175 106.548 114.554 0.280 0.000 2.865 16 T HA 0.451 4.873 4.350 0.120 0.000 0.294 16 T C -1.071 173.687 174.700 0.096 0.000 1.119 16 T CA -2.885 59.295 62.100 0.133 0.000 1.007 16 T CB 2.976 71.873 68.868 0.049 0.000 1.225 16 T HN -0.914 7.436 8.240 0.268 0.051 0.515 17 D N -0.942 119.494 120.400 0.060 0.000 2.323 17 D HA -0.168 4.597 4.640 0.039 -0.102 0.239 17 D C 0.871 177.176 176.300 0.008 0.000 1.129 17 D CA -1.038 52.982 54.000 0.033 0.000 0.865 17 D CB -1.377 39.436 40.800 0.021 0.000 0.913 17 D HN 0.304 8.709 8.370 0.059 0.000 0.517 18 G N -1.620 107.189 108.800 0.015 0.000 2.176 18 G HA2 -0.367 3.599 3.960 0.011 0.000 0.253 18 G HA3 -0.367 3.585 3.960 -0.012 0.000 0.253 18 G C 0.256 175.131 174.900 -0.041 0.000 0.979 18 G CA 0.021 45.118 45.100 -0.005 0.000 0.641 18 G HN -0.200 8.021 8.290 0.034 0.090 0.530 19 G N -0.247 108.512 108.800 -0.070 0.000 2.365 19 G HA2 -0.090 3.712 3.960 -0.263 0.000 0.249 19 G HA3 -0.090 3.701 3.960 -0.281 0.000 0.249 19 G C -1.533 173.294 174.900 -0.121 0.000 1.288 19 G CA -0.108 44.869 45.100 -0.205 0.000 0.887 19 G HN -0.275 8.181 8.290 -0.040 -0.190 0.524 20 M N 3.097 122.598 119.600 -0.165 0.000 2.067 20 M HA 0.228 4.845 4.480 0.228 0.000 0.286 20 M C -0.826 175.554 176.300 0.132 0.000 0.922 20 M CA -0.956 54.408 55.300 0.105 0.000 0.937 20 M CB 2.602 35.309 32.600 0.178 0.000 1.550 20 M HN -0.272 7.860 8.290 -0.264 0.000 0.433 21 F N 3.822 123.943 119.950 0.285 0.000 2.411 21 F HA 0.190 4.811 4.527 0.156 0.000 0.350 21 F C -1.073 175.034 175.800 0.512 0.000 1.114 21 F CA -0.831 57.321 58.000 0.253 0.000 1.135 21 F CB 1.509 40.540 39.000 0.053 0.000 1.120 21 F HN -0.029 8.734 8.300 0.772 0.000 0.495 22 Y N 2.658 123.106 120.300 0.246 0.000 2.393 22 Y HA 0.321 5.222 4.550 0.349 -0.142 0.341 22 Y C -0.243 175.762 175.900 0.174 0.000 0.988 22 Y CA -2.778 55.468 58.100 0.243 0.000 1.078 22 Y CB 2.119 40.658 38.460 0.132 0.000 1.203 22 Y HN 0.144 8.706 8.280 0.471 0.000 0.453 23 D N 2.868 123.489 120.400 0.368 0.000 2.567 23 D HA 0.229 4.953 4.640 0.139 0.000 0.275 23 D C 0.639 177.052 176.300 0.188 0.000 1.195 23 D CA -1.465 52.670 54.000 0.226 0.000 1.087 23 D CB 0.788 41.751 40.800 0.272 0.000 1.165 23 D HN 0.083 8.722 8.370 0.448 0.000 0.609 24 Q N -2.941 116.940 119.800 0.135 0.000 2.403 24 Q HA 0.024 4.426 4.340 0.103 0.000 0.203 24 Q C 0.410 176.464 176.000 0.090 0.000 0.932 24 Q CA 1.217 57.081 55.803 0.101 0.000 0.945 24 Q CB 0.442 29.224 28.738 0.072 0.000 1.045 24 Q HN 0.479 8.824 8.270 0.126 0.000 0.511 25 T N -6.597 108.018 114.554 0.102 0.000 3.040 25 T HA 0.236 4.620 4.350 0.056 0.000 0.266 25 T C 1.024 175.750 174.700 0.044 0.000 1.005 25 T CA -0.315 61.827 62.100 0.070 0.000 0.906 25 T CB 1.390 70.302 68.868 0.073 0.000 1.082 25 T HN -0.460 8.200 8.240 0.133 -0.340 0.531 26 G N 0.871 109.697 108.800 0.043 0.000 2.176 26 G HA2 -0.411 3.529 3.960 -0.033 0.000 0.232 26 G HA3 -0.411 3.536 3.960 -0.021 0.000 0.232 26 G C -0.529 174.332 174.900 -0.065 0.000 0.986 26 G CA -0.327 44.762 45.100 -0.018 0.000 0.643 26 G HN -0.104 8.303 8.290 0.070 -0.075 0.522 27 N N 0.867 119.558 118.700 -0.016 0.000 2.408 27 N HA 0.093 4.705 4.740 -0.213 0.000 0.260 27 N C -1.855 173.614 175.510 -0.069 0.000 1.242 27 N CA -0.553 52.413 53.050 -0.140 0.000 0.959 27 N CB 1.801 40.160 38.487 -0.213 0.000 1.201 27 N HN -0.328 8.263 8.380 0.064 -0.174 0.511 28 E N 0.018 120.042 120.200 -0.293 0.000 2.372 28 E HA 0.720 5.520 4.350 0.394 -0.214 0.279 28 E C -1.780 174.786 176.600 -0.058 0.000 0.946 28 E CA -1.372 55.047 56.400 0.032 0.000 0.769 28 E CB 3.393 33.016 29.700 -0.129 0.000 1.230 28 E HN 0.110 8.138 8.360 -0.553 0.000 0.442 29 W N 0.613 121.970 121.300 0.096 0.000 2.962 29 W HA 0.354 5.019 4.660 0.008 0.000 0.341 29 W C -2.119 174.487 176.519 0.144 0.000 1.155 29 W CA -1.271 56.104 57.345 0.050 0.000 1.165 29 W CB 4.831 34.213 29.460 -0.130 0.000 1.435 29 W HN 0.333 9.011 8.180 0.831 0.000 0.546 30 K N -1.162 119.358 120.400 0.200 0.000 2.385 30 K HA 0.307 4.767 4.320 0.234 0.000 0.248 30 K C -1.158 175.322 176.600 -0.199 0.000 0.955 30 K CA -1.348 54.936 56.287 -0.005 0.000 0.816 30 K CB 3.467 35.745 32.500 -0.369 0.000 1.250 30 K HN -0.009 8.311 8.250 0.115 0.000 0.434 31 K N 4.468 124.780 120.400 -0.147 0.000 2.334 31 K HA 0.197 4.452 4.320 -0.109 0.000 0.265 31 K C -1.105 175.366 176.600 -0.215 0.000 1.039 31 K CA -0.707 55.510 56.287 -0.117 0.000 0.920 31 K CB 0.636 33.193 32.500 0.095 0.000 1.160 31 K HN 0.384 8.636 8.250 0.004 0.000 0.451 32 F N 3.154 123.192 119.950 0.147 0.000 2.368 32 F HA 0.295 5.093 4.527 0.168 -0.170 0.315 32 F C 0.684 176.529 175.800 0.076 0.000 1.145 32 F CA -0.847 57.235 58.000 0.136 0.000 1.095 32 F CB 1.468 40.557 39.000 0.149 0.000 1.286 32 F HN 0.133 8.455 8.300 0.038 0.000 0.530 33 N N 0.409 119.255 118.700 0.243 0.000 2.407 33 N HA 0.182 4.986 4.740 0.107 0.000 0.277 33 N C 0.456 175.999 175.510 0.056 0.000 0.995 33 N CA -1.024 52.093 53.050 0.112 0.000 0.903 33 N CB 1.757 40.286 38.487 0.070 0.000 1.218 33 N HN 0.228 8.766 8.380 0.263 0.000 0.487 34 T N 5.987 120.568 114.554 0.044 0.000 2.897 34 T HA -0.380 3.967 4.350 -0.005 0.000 0.271 34 T C 0.603 175.289 174.700 -0.023 0.000 1.084 34 T CA 2.522 64.625 62.100 0.005 0.000 1.123 34 T CB -0.223 68.650 68.868 0.008 0.000 0.865 34 T HN 0.546 8.819 8.240 0.055 0.000 0.496 35 S N -0.562 115.132 115.700 -0.011 0.000 2.442 35 S HA -0.306 4.157 4.470 -0.011 0.000 0.236 35 S C 2.241 176.828 174.600 -0.022 0.000 1.007 35 S CA 2.703 60.896 58.200 -0.012 0.000 0.965 35 S CB -0.266 62.935 63.200 0.002 0.000 0.773 35 S HN -0.377 8.236 8.310 0.003 -0.302 0.504 36 D N 2.171 122.529 120.400 -0.070 0.000 2.312 36 D HA -0.079 4.553 4.640 -0.013 0.000 0.211 36 D C 2.131 178.375 176.300 -0.094 0.000 0.964 36 D CA 2.369 56.302 54.000 -0.111 0.000 0.877 36 D CB -0.622 39.944 40.800 -0.390 0.000 0.924 36 D HN -0.333 7.977 8.370 -0.078 0.013 0.515 37 S N 1.896 117.534 115.700 -0.103 0.000 2.383 37 S HA -0.342 4.082 4.470 -0.076 0.000 0.229 37 S C 1.163 175.770 174.600 0.012 0.000 1.030 37 S CA 3.521 61.685 58.200 -0.059 0.000 1.002 37 S CB -0.085 63.080 63.200 -0.057 0.000 0.829 37 S HN -0.239 7.848 8.310 -0.099 0.163 0.467 38 A N -0.292 122.535 122.820 0.013 0.000 2.019 38 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 38 A C 1.775 179.460 177.584 0.168 0.000 1.164 38 A CA 2.519 54.583 52.037 0.045 0.000 0.644 38 A CB -0.874 18.156 19.000 0.050 0.000 0.805 38 A HN -0.379 7.750 8.150 -0.001 0.020 0.449 39 G N -1.649 107.232 108.800 0.134 0.000 2.418 39 G HA2 -0.288 3.695 3.960 0.037 0.000 0.217 39 G HA3 -0.288 3.580 3.960 -0.154 0.000 0.217 39 G C 1.130 176.123 174.900 0.156 0.000 1.158 39 G CA 2.121 47.248 45.100 0.046 0.000 0.771 39 G HN -0.327 7.899 8.290 0.109 0.129 0.545 40 I N 2.407 123.098 120.570 0.202 0.000 2.252 40 I HA -0.322 3.834 4.170 -0.022 0.000 0.245 40 I C 1.166 177.190 176.117 -0.154 0.000 1.102 40 I CA 0.659 61.948 61.300 -0.018 0.000 1.385 40 I CB -1.379 36.579 38.000 -0.071 0.000 1.064 40 I HN -0.662 7.681 8.210 0.222 0.000 0.414 41 F N 2.686 122.536 119.950 -0.168 0.000 2.065 41 F HA -0.409 4.017 4.527 -0.168 0.000 0.298 41 F C 1.397 177.099 175.800 -0.163 0.000 1.112 41 F CA 4.669 62.533 58.000 -0.227 0.000 1.212 41 F CB -0.072 38.693 39.000 -0.391 0.000 0.975 41 F HN -0.488 7.889 8.300 0.129 0.000 0.476 42 W N -3.012 118.292 121.300 0.007 0.000 2.381 42 W HA -0.480 4.056 4.660 -0.206 0.000 0.301 42 W C 1.884 178.332 176.519 -0.117 0.000 1.205 42 W CA 2.617 59.911 57.345 -0.085 0.000 1.285 42 W CB -0.153 29.328 29.460 0.035 0.000 1.133 42 W HN -0.205 8.097 8.180 0.202 0.000 0.521 43 A N -0.690 122.216 122.820 0.144 0.000 1.865 43 A HA -0.469 3.926 4.320 0.125 0.000 0.217 43 A C 1.817 179.497 177.584 0.160 0.000 1.191 43 A CA 3.123 55.233 52.037 0.123 0.000 0.623 43 A CB -0.853 18.224 19.000 0.128 0.000 0.826 43 A HN -0.287 7.943 8.150 0.133 0.000 0.444 44 H N -1.416 117.641 119.070 -0.020 0.000 2.423 44 H HA -0.259 4.283 4.556 -0.024 0.000 0.297 44 H C 3.347 178.589 175.328 -0.143 0.000 1.075 44 H CA 2.294 58.298 56.048 -0.073 0.000 1.342 44 H CB -0.000 29.710 29.762 -0.086 0.000 1.395 44 H HN -0.077 8.201 8.280 -0.004 0.000 0.530 45 N N 0.281 118.895 118.700 -0.143 0.000 2.205 45 N HA -0.246 4.363 4.740 -0.218 0.000 0.186 45 N C 0.671 176.174 175.510 -0.012 0.000 1.015 45 N CA 2.766 55.705 53.050 -0.185 0.000 0.862 45 N CB 0.037 38.328 38.487 -0.327 0.000 0.986 45 N HN -0.039 8.195 8.380 -0.244 0.000 0.429 46 K N -3.029 117.398 120.400 0.046 0.000 2.387 46 K HA 0.150 4.498 4.320 0.046 0.000 0.198 46 K C -0.087 176.542 176.600 0.048 0.000 1.022 46 K CA -1.456 54.864 56.287 0.054 0.000 1.128 46 K CB 0.144 32.682 32.500 0.064 0.000 0.853 46 K HN -0.730 7.437 8.250 0.063 0.120 0.523 47 G N -1.452 107.377 108.800 0.048 0.000 2.160 47 G HA2 -0.297 3.674 3.960 0.018 0.000 0.251 47 G HA3 -0.297 3.680 3.960 0.028 0.000 0.251 47 G C -0.501 174.443 174.900 0.073 0.000 1.008 47 G CA 0.396 45.520 45.100 0.040 0.000 0.724 47 G HN -0.485 7.648 8.290 0.046 0.185 0.514 48 I N 1.507 122.152 120.570 0.126 0.000 2.378 48 I HA 0.296 4.544 4.170 0.131 0.000 0.291 48 I C -2.175 174.089 176.117 0.245 0.000 0.992 48 I CA -3.255 58.138 61.300 0.155 0.000 1.154 48 I CB 2.046 40.125 38.000 0.132 0.000 1.315 48 I HN -0.315 7.981 8.210 0.143 0.000 0.448 49 P HA 0.073 4.830 4.420 0.336 -0.135 0.274 49 P C -1.706 175.808 177.300 0.357 0.000 1.237 49 P CA -0.950 62.341 63.100 0.317 0.000 0.793 49 P CB 0.851 32.761 31.700 0.349 0.000 0.977 50 V N -1.120 119.028 119.914 0.390 0.000 2.540 50 V HA 0.772 5.360 4.120 0.396 -0.230 0.302 50 V C -0.571 175.755 176.094 0.388 0.000 1.035 50 V CA -1.710 60.822 62.300 0.387 0.000 0.873 50 V CB 3.495 35.545 31.823 0.378 0.000 0.992 50 V HN 0.214 8.972 8.190 0.397 -0.329 0.428 51 G N 4.296 113.327 108.800 0.386 0.000 2.482 51 G HA2 0.784 5.152 3.960 0.343 0.000 0.317 51 G HA3 0.784 4.997 3.960 0.423 0.000 0.317 51 G C -2.643 172.394 174.900 0.229 0.000 1.241 51 G CA -1.955 43.360 45.100 0.359 0.000 0.967 51 G HN 0.351 8.869 8.290 0.380 0.000 0.482 52 I N 2.152 122.791 120.570 0.115 0.000 2.359 52 I HA 0.493 4.831 4.170 -0.054 -0.200 0.294 52 I C -1.025 175.166 176.117 0.123 0.000 0.987 52 I CA -0.712 60.575 61.300 -0.021 0.000 1.225 52 I CB 2.142 39.991 38.000 -0.252 0.000 1.366 52 I HN 0.129 8.400 8.210 0.102 0.000 0.466 53 L N 6.728 128.025 121.223 0.125 0.000 2.333 53 L HA 0.711 5.312 4.340 0.189 -0.147 0.280 53 L C -1.141 175.772 176.870 0.071 0.000 1.004 53 L CA -1.287 53.636 54.840 0.139 0.000 0.820 53 L CB 1.925 44.050 42.059 0.109 0.000 1.247 53 L HN 0.283 8.585 8.230 0.120 0.000 0.416 54 T N 1.498 116.086 114.554 0.056 0.000 2.956 54 T HA 0.507 4.878 4.350 0.034 0.000 0.312 54 T C 0.147 174.869 174.700 0.037 0.000 1.151 54 T CA -2.490 59.627 62.100 0.028 0.000 1.024 54 T CB 2.493 71.352 68.868 -0.014 0.000 1.140 54 T HN 0.074 8.362 8.240 0.079 0.000 0.473 55 G N 3.966 112.786 108.800 0.034 0.000 2.572 55 G HA2 -0.030 4.202 3.960 0.030 0.000 0.216 55 G HA3 -0.030 3.948 3.960 0.030 0.000 0.216 55 G C -0.084 174.834 174.900 0.029 0.000 1.133 55 G CA 0.445 45.563 45.100 0.031 0.000 0.791 55 G HN 0.754 9.065 8.290 0.035 0.000 0.538 56 E N 0.308 120.526 120.200 0.029 0.000 2.369 56 E HA 0.092 4.461 4.350 0.031 0.000 0.255 56 E C -1.234 175.379 176.600 0.021 0.000 1.172 56 E CA -0.879 55.538 56.400 0.029 0.000 0.932 56 E CB 1.094 30.815 29.700 0.036 0.000 1.040 56 E HN -0.758 7.593 8.360 0.028 0.026 0.454 57 K N 1.875 122.285 120.400 0.016 0.000 2.668 57 K HA 0.236 4.762 4.320 0.005 -0.203 0.246 57 K C -1.361 175.237 176.600 -0.002 0.000 0.976 57 K CA -0.423 55.868 56.287 0.006 0.000 0.902 57 K CB 1.074 33.578 32.500 0.006 0.000 1.172 57 K HN 0.270 8.530 8.250 0.017 0.000 0.452 58 T N 3.659 118.211 114.554 -0.004 0.000 2.916 58 T HA 0.373 4.708 4.350 -0.025 0.000 0.305 58 T C 0.309 174.998 174.700 -0.018 0.000 1.119 58 T CA -2.432 59.661 62.100 -0.012 0.000 1.008 58 T CB 2.979 71.851 68.868 0.006 0.000 1.129 58 T HN 0.232 8.768 8.240 -0.003 -0.298 0.480 59 E N 2.551 122.729 120.200 -0.036 0.000 2.153 59 E HA -0.285 4.042 4.350 -0.037 0.000 0.194 59 E C 2.110 178.698 176.600 -0.020 0.000 0.988 59 E CA 3.034 59.410 56.400 -0.040 0.000 0.811 59 E CB -0.410 29.253 29.700 -0.062 0.000 0.746 59 E HN 0.557 8.888 8.360 -0.048 0.000 0.466 60 I N -0.374 120.194 120.570 -0.004 0.000 2.113 60 I HA -0.483 3.724 4.170 0.061 0.000 0.242 60 I C 2.117 178.322 176.117 0.147 0.000 1.064 60 I CA 3.492 64.838 61.300 0.078 0.000 1.320 60 I CB -0.422 37.638 38.000 0.099 0.000 1.028 60 I HN -0.151 8.034 8.210 -0.025 0.011 0.406 61 V N -1.746 118.237 119.914 0.115 0.000 2.488 61 V HA -0.499 3.690 4.120 0.114 0.000 0.246 61 V C 1.477 177.546 176.094 -0.043 0.000 1.046 61 V CA 3.738 66.077 62.300 0.066 0.000 1.053 61 V CB -0.338 31.509 31.823 0.039 0.000 0.679 61 V HN -0.528 7.712 8.190 0.084 0.000 0.458 62 R N 0.059 120.537 120.500 -0.037 0.000 2.083 62 R HA -0.442 3.852 4.340 -0.076 0.000 0.237 62 R C 2.200 178.464 176.300 -0.060 0.000 1.137 62 R CA 4.045 60.110 56.100 -0.059 0.000 0.951 62 R CB -0.166 30.104 30.300 -0.050 0.000 0.851 62 R HN -0.513 7.743 8.270 -0.023 0.000 0.434 63 R N -3.159 117.316 120.500 -0.042 0.000 2.081 63 R HA -0.280 4.034 4.340 -0.043 0.000 0.235 63 R C 2.531 178.791 176.300 -0.067 0.000 1.131 63 R CA 3.382 59.458 56.100 -0.041 0.000 0.960 63 R CB -0.262 30.026 30.300 -0.020 0.000 0.856 63 R HN -0.096 8.158 8.270 -0.027 0.000 0.436 64 R N -0.404 120.028 120.500 -0.113 0.000 2.075 64 R HA -0.244 3.972 4.340 -0.206 0.000 0.232 64 R C 1.939 178.147 176.300 -0.153 0.000 1.126 64 R CA 2.332 58.285 56.100 -0.245 0.000 0.963 64 R CB -0.785 29.084 30.300 -0.717 0.000 0.858 64 R HN -0.519 7.697 8.270 -0.089 0.000 0.435 65 A N -1.740 120.998 122.820 -0.137 0.000 1.908 65 A HA -0.296 3.992 4.320 -0.054 0.000 0.218 65 A C 2.045 179.599 177.584 -0.050 0.000 1.181 65 A CA 3.182 55.165 52.037 -0.090 0.000 0.627 65 A CB -0.997 17.925 19.000 -0.130 0.000 0.818 65 A HN 0.077 8.135 8.150 -0.153 0.000 0.445 66 E N -0.796 119.368 120.200 -0.059 0.000 2.038 66 E HA -0.346 3.980 4.350 -0.040 0.000 0.195 66 E C 2.678 179.261 176.600 -0.027 0.000 1.000 66 E CA 2.627 59.001 56.400 -0.043 0.000 0.803 66 E CB -0.420 29.253 29.700 -0.045 0.000 0.750 66 E HN -0.469 7.850 8.360 -0.069 0.000 0.448 67 K N 0.212 120.592 120.400 -0.034 0.000 2.074 67 K HA -0.233 4.075 4.320 -0.019 0.000 0.209 67 K C 1.751 178.345 176.600 -0.009 0.000 1.048 67 K CA 2.363 58.635 56.287 -0.024 0.000 0.926 67 K CB -0.268 32.209 32.500 -0.037 0.000 0.713 67 K HN -0.494 7.728 8.250 -0.047 0.000 0.444 68 L N -5.683 115.539 121.223 -0.001 0.000 2.592 68 L HA 0.089 4.439 4.340 0.016 0.000 0.227 68 L C -1.167 175.736 176.870 0.056 0.000 1.127 68 L CA -0.277 54.577 54.840 0.023 0.000 0.884 68 L CB 0.385 42.466 42.059 0.036 0.000 1.065 68 L HN -0.705 7.496 8.230 -0.009 0.024 0.457 69 K N -5.321 115.107 120.400 0.048 0.000 3.125 69 K HA -0.426 3.914 4.320 0.034 0.000 0.268 69 K C -0.621 176.056 176.600 0.129 0.000 1.078 69 K CA 0.512 56.845 56.287 0.076 0.000 0.775 69 K CB -3.132 29.435 32.500 0.111 0.000 1.253 69 K HN -0.409 7.564 8.250 0.023 0.291 0.486 70 V N -1.982 117.977 119.914 0.076 0.000 2.740 70 V HA -0.337 3.872 4.120 0.148 0.000 0.303 70 V C 0.073 176.173 176.094 0.009 0.000 1.054 70 V CA 1.590 63.942 62.300 0.088 0.000 1.106 70 V CB 0.269 32.125 31.823 0.054 0.000 0.957 70 V HN -0.467 7.740 8.190 0.047 0.011 0.486 71 D N 6.544 126.952 120.400 0.012 0.000 2.149 71 D HA -0.146 4.317 4.640 -0.296 0.000 0.201 71 D C -0.097 175.801 176.300 -0.669 0.000 0.972 71 D CA 2.660 56.479 54.000 -0.302 0.000 0.835 71 D CB 0.853 41.500 40.800 -0.256 0.000 0.966 71 D HN -0.061 8.387 8.370 0.129 0.000 0.476 72 Y N -3.891 116.410 120.300 0.003 0.000 2.492 72 Y HA 0.090 4.516 4.550 -0.207 0.000 0.346 72 Y C -2.268 173.498 175.900 -0.223 0.000 0.997 72 Y CA -1.010 57.014 58.100 -0.128 0.000 1.025 72 Y CB 3.896 42.376 38.460 0.034 0.000 1.263 72 Y HN -0.589 7.727 8.280 0.060 0.000 0.454 73 L N 2.212 123.228 121.223 -0.345 0.000 2.441 73 L HA 0.467 4.823 4.340 -0.171 -0.118 0.270 73 L C -1.826 174.692 176.870 -0.588 0.000 0.973 73 L CA -0.180 54.470 54.840 -0.317 0.000 0.842 73 L CB 2.629 44.557 42.059 -0.217 0.000 1.239 73 L HN 0.296 8.227 8.230 -0.499 0.000 0.406 74 F N 7.309 127.267 119.950 0.013 0.000 2.434 74 F HA 0.385 4.917 4.527 0.007 0.000 0.355 74 F C -1.419 174.371 175.800 -0.017 0.000 1.115 74 F CA -0.955 57.046 58.000 0.002 0.000 1.010 74 F CB 1.964 40.964 39.000 -0.001 0.000 1.234 74 F HN 0.674 9.017 8.300 0.070 0.000 0.439 75 Q N 2.293 122.153 119.800 0.101 0.000 2.241 75 Q HA 0.338 4.850 4.340 0.053 -0.140 0.262 75 Q C 0.608 176.647 176.000 0.065 0.000 1.014 75 Q CA -1.402 54.434 55.803 0.056 0.000 0.885 75 Q CB 2.524 31.268 28.738 0.010 0.000 1.311 75 Q HN 0.236 8.549 8.270 0.072 0.000 0.461 76 G N -0.723 108.103 108.800 0.043 0.000 2.225 76 G HA2 -0.429 3.707 3.960 0.029 0.000 0.267 76 G HA3 -0.429 3.551 3.960 0.034 0.000 0.267 76 G C -0.546 174.377 174.900 0.038 0.000 1.024 76 G CA 0.682 45.803 45.100 0.036 0.000 0.784 76 G HN 0.276 8.488 8.290 0.035 0.099 0.507 77 V N 0.846 120.786 119.914 0.043 0.000 2.427 77 V HA -0.094 4.037 4.120 0.018 0.000 0.268 77 V C 0.494 176.593 176.094 0.008 0.000 1.046 77 V CA 0.405 62.719 62.300 0.024 0.000 0.970 77 V CB -0.073 31.764 31.823 0.024 0.000 1.001 77 V HN -0.458 7.738 8.190 0.050 0.023 0.476 78 V N 3.400 123.312 119.914 -0.003 0.000 3.174 78 V HA 0.062 4.184 4.120 0.002 0.000 0.254 78 V C -0.250 175.833 176.094 -0.019 0.000 1.120 78 V CA 0.891 63.188 62.300 -0.005 0.000 1.114 78 V CB 0.300 32.121 31.823 -0.003 0.000 0.756 78 V HN 0.401 8.587 8.190 -0.006 0.000 0.467 79 D N 1.494 121.872 120.400 -0.037 0.000 2.404 79 D HA 0.204 4.816 4.640 -0.046 0.000 0.267 79 D C -0.297 175.950 176.300 -0.088 0.000 1.194 79 D CA -1.746 52.221 54.000 -0.055 0.000 0.910 79 D CB -0.496 40.270 40.800 -0.056 0.000 1.090 79 D HN -0.024 8.321 8.370 -0.041 0.000 0.511 80 K N 3.622 123.968 120.400 -0.091 0.000 2.097 80 K HA -0.295 3.940 4.320 -0.142 0.000 0.205 80 K C 1.588 178.065 176.600 -0.205 0.000 1.050 80 K CA 2.923 59.122 56.287 -0.146 0.000 0.938 80 K CB 0.017 32.435 32.500 -0.137 0.000 0.718 80 K HN 0.320 8.528 8.250 -0.069 0.000 0.442 81 L N -0.951 120.172 121.223 -0.167 0.000 2.017 81 L HA -0.328 3.891 4.340 -0.202 0.000 0.208 81 L C 1.363 178.139 176.870 -0.156 0.000 1.073 81 L CA 3.108 57.850 54.840 -0.164 0.000 0.745 81 L CB -0.603 41.388 42.059 -0.112 0.000 0.894 81 L HN -0.223 7.927 8.230 -0.132 0.000 0.432 82 S N -1.160 114.459 115.700 -0.134 0.000 2.359 82 S HA -0.411 4.152 4.470 -0.122 -0.166 0.224 82 S C 1.843 176.329 174.600 -0.189 0.000 1.035 82 S CA 3.512 61.631 58.200 -0.134 0.000 1.018 82 S CB -0.269 62.867 63.200 -0.106 0.000 0.876 82 S HN -0.426 8.113 8.310 -0.120 -0.301 0.448 83 A N 0.101 122.780 122.820 -0.236 0.000 1.902 83 A HA -0.284 3.790 4.320 -0.411 0.000 0.217 83 A C 1.709 179.051 177.584 -0.403 0.000 1.181 83 A CA 2.872 54.682 52.037 -0.379 0.000 0.623 83 A CB -0.845 17.911 19.000 -0.407 0.000 0.818 83 A HN -0.525 7.499 8.150 -0.209 0.000 0.443 84 A N -1.955 120.685 122.820 -0.299 0.000 1.902 84 A HA -0.327 3.843 4.320 -0.250 0.000 0.217 84 A C 2.214 179.681 177.584 -0.196 0.000 1.181 84 A CA 3.076 54.965 52.037 -0.245 0.000 0.623 84 A CB -0.810 18.051 19.000 -0.233 0.000 0.818 84 A HN -0.129 7.856 8.150 -0.275 0.000 0.443 85 E N -1.898 118.200 120.200 -0.171 0.000 2.110 85 E HA -0.453 3.833 4.350 -0.107 0.000 0.193 85 E C 2.393 178.913 176.600 -0.134 0.000 0.988 85 E CA 3.235 59.559 56.400 -0.127 0.000 0.804 85 E CB -0.218 29.419 29.700 -0.105 0.000 0.745 85 E HN -0.187 8.068 8.360 -0.174 0.000 0.458 86 E N -0.165 119.931 120.200 -0.174 0.000 2.072 86 E HA -0.219 4.060 4.350 -0.118 0.000 0.191 86 E C 2.178 178.676 176.600 -0.169 0.000 0.985 86 E CA 2.319 58.623 56.400 -0.161 0.000 0.801 86 E CB -0.377 29.211 29.700 -0.186 0.000 0.750 86 E HN -0.473 7.764 8.360 -0.205 0.000 0.452 87 L N 0.542 121.621 121.223 -0.240 0.000 2.093 87 L HA -0.194 4.021 4.340 -0.209 0.000 0.208 87 L C 1.742 178.516 176.870 -0.160 0.000 1.085 87 L CA 2.961 57.661 54.840 -0.232 0.000 0.755 87 L CB -0.349 41.527 42.059 -0.304 0.000 0.904 87 L HN -0.516 7.537 8.230 -0.296 0.000 0.435 88 C N -2.040 117.184 119.300 -0.126 0.000 2.429 88 C HA -0.494 3.927 4.460 -0.064 0.000 0.277 88 C C 1.428 176.383 174.990 -0.058 0.000 1.262 88 C CA 5.518 64.490 59.018 -0.076 0.000 1.733 88 C CB -1.204 26.499 27.740 -0.062 0.000 2.010 88 C HN 0.016 8.163 8.230 -0.137 0.000 0.483 89 N N 0.212 118.874 118.700 -0.065 0.000 2.120 89 N HA -0.303 4.416 4.740 -0.035 0.000 0.188 89 N C 2.198 177.688 175.510 -0.034 0.000 1.024 89 N CA 3.444 56.467 53.050 -0.045 0.000 0.852 89 N CB -0.060 38.398 38.487 -0.047 0.000 1.003 89 N HN -0.252 8.081 8.380 -0.080 0.000 0.424 90 E N 0.419 120.592 120.200 -0.044 0.000 2.110 90 E HA -0.194 4.152 4.350 -0.008 0.000 0.193 90 E C 1.625 178.220 176.600 -0.007 0.000 0.988 90 E CA 2.594 58.981 56.400 -0.021 0.000 0.804 90 E CB 0.007 29.692 29.700 -0.025 0.000 0.745 90 E HN -0.469 7.852 8.360 -0.064 0.000 0.458 91 L N -3.045 118.164 121.223 -0.022 0.000 2.558 91 L HA 0.095 4.450 4.340 0.025 0.000 0.225 91 L C 0.905 177.780 176.870 0.008 0.000 1.128 91 L CA 0.111 54.953 54.840 0.004 0.000 0.868 91 L CB 0.742 42.799 42.059 -0.003 0.000 1.006 91 L HN -0.531 7.570 8.230 -0.045 0.101 0.454 92 G N -0.720 108.079 108.800 -0.002 0.000 2.246 92 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.273 92 G HA3 -0.379 3.585 3.960 0.006 0.000 0.273 92 G C -0.616 174.285 174.900 0.002 0.000 1.055 92 G CA 0.643 45.743 45.100 0.000 0.000 0.851 92 G HN -0.308 7.816 8.290 -0.011 0.160 0.500 93 I N -7.216 113.353 120.570 -0.003 0.000 3.264 93 I HA 0.568 4.800 4.170 0.006 -0.058 0.309 93 I C -2.794 173.320 176.117 -0.005 0.000 1.099 93 I CA -2.152 59.149 61.300 0.002 0.000 0.989 93 I CB 3.417 41.424 38.000 0.012 0.000 1.250 93 I HN -0.699 7.506 8.210 -0.010 0.000 0.478 94 N N -1.279 117.421 118.700 0.000 0.000 2.457 94 N HA 0.288 5.021 4.740 -0.013 0.000 0.290 94 N C 0.998 176.509 175.510 0.001 0.000 1.232 94 N CA -1.826 51.221 53.050 -0.004 0.000 0.852 94 N CB 1.340 39.825 38.487 -0.002 0.000 1.313 94 N HN -0.115 8.558 8.380 0.006 -0.289 0.522 95 L N -2.179 119.041 121.223 -0.004 0.000 2.191 95 L HA -0.215 4.126 4.340 0.003 0.000 0.212 95 L C 1.962 178.847 176.870 0.024 0.000 1.103 95 L CA 2.822 57.663 54.840 0.003 0.000 0.769 95 L CB -0.290 41.763 42.059 -0.011 0.000 0.908 95 L HN 0.408 8.632 8.230 -0.011 0.000 0.438 96 E N -0.491 119.722 120.200 0.021 0.000 2.338 96 E HA -0.240 4.198 4.350 0.035 -0.067 0.197 96 E C 1.329 177.950 176.600 0.035 0.000 1.007 96 E CA 2.071 58.488 56.400 0.028 0.000 0.849 96 E CB -0.503 29.209 29.700 0.020 0.000 0.774 96 E HN -0.236 8.231 8.360 0.014 -0.099 0.506 97 Q N -1.959 117.861 119.800 0.033 0.000 2.246 97 Q HA 0.141 4.655 4.340 0.035 -0.153 0.202 97 Q C -0.682 175.352 176.000 0.057 0.000 0.883 97 Q CA -0.603 55.222 55.803 0.038 0.000 0.952 97 Q CB 0.588 29.344 28.738 0.030 0.000 1.078 97 Q HN -0.470 7.773 8.270 0.028 0.044 0.493 98 V N 0.048 120.006 119.914 0.073 0.000 2.483 98 V HA 0.543 4.926 4.120 0.119 -0.192 0.295 98 V C -1.942 174.248 176.094 0.161 0.000 1.035 98 V CA -2.045 60.323 62.300 0.114 0.000 0.896 98 V CB 2.841 34.724 31.823 0.100 0.000 0.986 98 V HN -0.430 7.630 8.190 0.066 0.169 0.447 99 A N 6.256 129.206 122.820 0.217 0.000 2.271 99 A HA 0.731 5.461 4.320 0.330 -0.211 0.317 99 A C -2.368 175.550 177.584 0.557 0.000 1.245 99 A CA -2.328 49.909 52.037 0.334 0.000 0.857 99 A CB 2.684 21.759 19.000 0.125 0.000 1.175 99 A HN 0.375 8.649 8.150 0.207 0.000 0.512 100 Y N 6.255 126.796 120.300 0.401 0.000 2.425 100 Y HA 0.857 5.804 4.550 0.265 -0.238 0.344 100 Y C -2.467 173.401 175.900 -0.052 0.000 0.969 100 Y CA -2.360 55.871 58.100 0.219 0.000 1.052 100 Y CB 4.124 42.651 38.460 0.112 0.000 1.215 100 Y HN 0.218 8.837 8.280 0.564 0.000 0.451 101 I N 7.064 127.077 120.570 -0.928 0.000 2.436 101 I HA 0.930 4.770 4.170 -0.946 -0.238 0.289 101 I C -2.524 172.954 176.117 -1.065 0.000 1.010 101 I CA -2.591 58.075 61.300 -1.056 0.000 1.098 101 I CB 3.362 40.687 38.000 -1.125 0.000 1.266 101 I HN -0.243 7.515 8.210 -0.753 0.000 0.434 102 G N 5.609 113.993 108.800 -0.693 0.000 2.682 102 G HA2 0.561 4.337 3.960 -0.308 0.000 0.290 102 G HA3 0.561 4.358 3.960 -0.272 0.000 0.290 102 G C -2.756 172.054 174.900 -0.150 0.000 1.425 102 G CA 0.131 45.017 45.100 -0.358 0.000 0.807 102 G HN -0.140 7.829 8.290 -0.535 0.000 0.482 103 D N -4.150 116.219 120.400 -0.051 0.000 2.525 103 D HA 0.209 4.828 4.640 -0.035 0.000 0.231 103 D C -1.873 174.433 176.300 0.011 0.000 1.216 103 D CA -0.428 53.559 54.000 -0.022 0.000 0.813 103 D CB 2.150 42.944 40.800 -0.010 0.000 1.108 103 D HN -0.367 8.192 8.370 -0.022 -0.202 0.524 104 D N -1.532 118.886 120.400 0.030 0.000 2.812 104 D HA 0.190 4.852 4.640 0.038 0.000 0.318 104 D C 1.075 177.405 176.300 0.050 0.000 1.234 104 D CA -1.476 52.547 54.000 0.039 0.000 0.989 104 D CB 3.559 44.380 40.800 0.035 0.000 1.442 104 D HN -0.466 8.229 8.370 0.039 -0.301 0.537 105 L N 0.664 121.916 121.223 0.047 0.000 2.043 105 L HA -0.353 4.017 4.340 0.049 0.000 0.212 105 L C 1.426 178.322 176.870 0.042 0.000 1.075 105 L CA 3.450 58.318 54.840 0.046 0.000 0.752 105 L CB -0.624 41.459 42.059 0.041 0.000 0.891 105 L HN 0.216 8.473 8.230 0.044 0.000 0.432 106 N N -5.092 113.634 118.700 0.043 0.000 2.521 106 N HA -0.193 4.564 4.740 0.027 0.000 0.188 106 N C 0.090 175.633 175.510 0.056 0.000 1.146 106 N CA 1.075 54.148 53.050 0.038 0.000 0.893 106 N CB -1.858 36.648 38.487 0.032 0.000 0.975 106 N HN 0.160 8.566 8.380 0.044 0.000 0.451 107 D N -0.705 119.750 120.400 0.091 0.000 2.346 107 D HA 0.082 4.834 4.640 0.187 0.000 0.206 107 D C 0.676 177.053 176.300 0.128 0.000 1.001 107 D CA 2.064 56.165 54.000 0.168 0.000 0.871 107 D CB 0.599 41.532 40.800 0.221 0.000 0.943 107 D HN -0.223 8.028 8.370 0.083 0.169 0.518 108 A N 0.792 123.656 122.820 0.073 0.000 1.902 108 A HA -0.347 4.012 4.320 0.065 0.000 0.217 108 A C 2.051 179.656 177.584 0.035 0.000 1.181 108 A CA 3.272 55.342 52.037 0.054 0.000 0.623 108 A CB -0.603 18.418 19.000 0.035 0.000 0.818 108 A HN -0.433 7.753 8.150 0.060 0.000 0.443 109 K N -1.944 118.463 120.400 0.012 0.000 2.057 109 K HA -0.327 3.990 4.320 -0.006 0.000 0.207 109 K C 1.535 178.121 176.600 -0.023 0.000 1.049 109 K CA 2.721 59.002 56.287 -0.010 0.000 0.931 109 K CB -0.442 32.043 32.500 -0.025 0.000 0.714 109 K HN 0.079 8.335 8.250 0.010 0.000 0.440 110 L N -1.288 119.906 121.223 -0.048 0.000 2.072 110 L HA -0.185 4.088 4.340 -0.112 0.000 0.205 110 L C 1.768 178.643 176.870 0.007 0.000 1.079 110 L CA 2.196 56.970 54.840 -0.110 0.000 0.752 110 L CB -0.259 41.589 42.059 -0.352 0.000 0.906 110 L HN -0.773 7.430 8.230 -0.046 0.000 0.436 111 L N -1.631 119.666 121.223 0.123 0.000 2.081 111 L HA -0.448 4.050 4.340 0.264 0.000 0.212 111 L C 2.446 179.374 176.870 0.097 0.000 1.080 111 L CA 3.083 58.030 54.840 0.178 0.000 0.754 111 L CB -0.663 41.488 42.059 0.153 0.000 0.893 111 L HN -0.143 8.167 8.230 0.133 0.000 0.433 112 K N -4.105 116.327 120.400 0.054 0.000 2.439 112 K HA -0.166 4.178 4.320 0.039 0.000 0.197 112 K C 1.271 177.888 176.600 0.029 0.000 1.041 112 K CA 2.064 58.372 56.287 0.035 0.000 0.970 112 K CB 0.043 32.553 32.500 0.016 0.000 0.773 112 K HN -0.602 7.663 8.250 0.044 0.012 0.479 113 R N -3.314 117.201 120.500 0.024 0.000 2.335 113 R HA 0.110 4.457 4.340 0.012 0.000 0.210 113 R C 0.228 176.544 176.300 0.027 0.000 0.892 113 R CA -0.363 55.744 56.100 0.012 0.000 1.048 113 R CB 1.198 31.490 30.300 -0.014 0.000 1.067 113 R HN -0.452 7.668 8.270 0.025 0.165 0.524 114 V N -5.428 114.521 119.914 0.057 0.000 3.036 114 V HA 0.351 4.672 4.120 0.059 -0.166 0.308 114 V C 0.665 176.811 176.094 0.086 0.000 1.070 114 V CA -1.509 60.840 62.300 0.082 0.000 1.056 114 V CB 0.963 32.874 31.823 0.147 0.000 1.084 114 V HN -0.857 7.376 8.190 0.072 0.000 0.471 115 G N 0.750 109.601 108.800 0.085 0.000 2.402 115 G HA2 -0.144 4.016 3.960 0.057 0.000 0.216 115 G HA3 -0.144 4.052 3.960 0.063 -0.198 0.216 115 G C -0.824 174.129 174.900 0.088 0.000 1.162 115 G CA 1.628 46.771 45.100 0.071 0.000 0.777 115 G HN -0.109 8.233 8.290 0.086 0.000 0.539 116 I N -0.525 120.124 120.570 0.132 0.000 2.468 116 I HA 0.441 4.694 4.170 0.138 0.000 0.285 116 I C -2.763 173.527 176.117 0.288 0.000 1.039 116 I CA -1.283 60.117 61.300 0.167 0.000 1.074 116 I CB 2.913 40.976 38.000 0.105 0.000 1.228 116 I HN -0.733 7.569 8.210 0.155 0.000 0.436 117 A N 6.858 129.822 122.820 0.239 0.000 2.292 117 A HA 0.945 5.578 4.320 0.232 -0.174 0.319 117 A C -0.912 176.781 177.584 0.183 0.000 1.206 117 A CA -2.196 49.965 52.037 0.207 0.000 0.835 117 A CB 2.555 21.635 19.000 0.134 0.000 1.164 117 A HN 0.202 8.463 8.150 0.186 0.000 0.505 118 G N 1.272 110.048 108.800 -0.039 0.000 2.495 118 G HA2 0.846 4.810 3.960 0.008 0.000 0.318 118 G HA3 0.846 4.492 3.960 -0.523 0.000 0.318 118 G C -2.693 172.023 174.900 -0.306 0.000 1.257 118 G CA -1.348 43.623 45.100 -0.216 0.000 0.962 118 G HN 0.466 8.631 8.290 -0.208 0.000 0.483 119 V N 2.695 122.506 119.914 -0.171 0.000 2.623 119 V HA 0.560 4.761 4.120 -0.176 -0.187 0.304 119 V C -2.070 173.956 176.094 -0.113 0.000 1.054 119 V CA -3.465 58.752 62.300 -0.137 0.000 0.882 119 V CB 3.807 35.589 31.823 -0.068 0.000 1.002 119 V HN -0.527 7.595 8.190 -0.112 0.000 0.424 120 P HA 0.051 4.411 4.420 -0.098 0.000 0.270 120 P C -0.226 177.046 177.300 -0.047 0.000 1.223 120 P CA -0.348 62.707 63.100 -0.074 0.000 0.785 120 P CB 0.509 32.187 31.700 -0.036 0.000 0.923 121 A N 1.100 123.888 122.820 -0.052 0.000 2.070 121 A HA -0.224 4.115 4.320 0.031 0.000 0.220 121 A C 1.151 178.756 177.584 0.035 0.000 1.159 121 A CA 2.671 54.710 52.037 0.004 0.000 0.656 121 A CB -0.091 18.910 19.000 0.002 0.000 0.800 121 A HN -0.055 8.049 8.150 -0.076 0.000 0.453 122 S N -3.565 112.145 115.700 0.018 0.000 2.562 122 S HA -0.136 4.351 4.470 0.028 0.000 0.221 122 S C 0.418 175.033 174.600 0.024 0.000 0.975 122 S CA 0.207 58.421 58.200 0.022 0.000 0.918 122 S CB 0.061 63.270 63.200 0.015 0.000 0.772 122 S HN -0.224 8.052 8.310 0.005 0.037 0.531 123 A N 4.941 127.775 122.820 0.022 0.000 2.313 123 A HA 0.283 4.614 4.320 0.018 0.000 0.261 123 A C -2.312 175.295 177.584 0.038 0.000 1.090 123 A CA -1.484 50.566 52.037 0.021 0.000 0.807 123 A CB -0.680 18.323 19.000 0.005 0.000 1.055 123 A HN -0.644 7.464 8.150 0.018 0.053 0.492 124 P HA -0.025 4.423 4.420 0.046 0.000 0.267 124 P C -0.274 177.060 177.300 0.056 0.000 1.200 124 P CA -0.203 62.925 63.100 0.046 0.000 0.772 124 P CB 0.567 32.296 31.700 0.048 0.000 0.855 125 F N 3.615 123.496 119.950 -0.115 0.000 2.126 125 F HA -0.383 4.086 4.527 -0.096 0.000 0.299 125 F C 0.696 176.457 175.800 -0.065 0.000 1.096 125 F CA 4.522 62.438 58.000 -0.141 0.000 1.255 125 F CB 0.037 38.877 39.000 -0.267 0.000 0.997 125 F HN 0.292 8.661 8.300 0.115 0.000 0.479 126 Y N -5.413 114.872 120.300 -0.025 0.000 2.421 126 Y HA -0.264 4.135 4.550 -0.253 0.000 0.292 126 Y C 1.164 176.984 175.900 -0.133 0.000 1.136 126 Y CA 1.642 59.669 58.100 -0.121 0.000 1.255 126 Y CB -1.061 37.398 38.460 -0.003 0.000 0.991 126 Y HN -0.128 8.101 8.280 -0.086 0.000 0.552 127 I N -3.178 117.414 120.570 0.036 0.000 2.400 127 I HA -0.376 3.806 4.170 0.019 0.000 0.248 127 I C 1.901 177.987 176.117 -0.052 0.000 1.109 127 I CA 1.121 62.424 61.300 0.005 0.000 1.425 127 I CB -0.753 37.260 38.000 0.021 0.000 1.094 127 I HN -0.670 7.535 8.210 0.042 0.030 0.425 128 R N 0.181 120.624 120.500 -0.094 0.000 2.117 128 R HA -0.414 3.898 4.340 -0.046 0.000 0.243 128 R C 2.901 179.108 176.300 -0.155 0.000 1.143 128 R CA 3.955 59.995 56.100 -0.100 0.000 0.968 128 R CB -0.431 29.838 30.300 -0.052 0.000 0.863 128 R HN -0.144 8.071 8.270 -0.092 0.000 0.444 129 R N -3.024 117.292 120.500 -0.306 0.000 2.193 129 R HA -0.248 3.949 4.340 -0.239 0.000 0.229 129 R C 1.623 177.870 176.300 -0.088 0.000 1.110 129 R CA 2.463 58.414 56.100 -0.247 0.000 0.988 129 R CB -0.439 29.694 30.300 -0.279 0.000 0.871 129 R HN -0.573 7.443 8.270 -0.400 0.014 0.458 130 L N -4.263 116.928 121.223 -0.054 0.000 2.395 130 L HA -0.055 4.283 4.340 -0.003 0.000 0.218 130 L C 0.098 176.979 176.870 0.018 0.000 1.130 130 L CA 0.329 55.165 54.840 -0.006 0.000 0.826 130 L CB 0.010 42.074 42.059 0.009 0.000 0.941 130 L HN -0.672 7.339 8.230 -0.064 0.181 0.451 131 S N -2.351 113.358 115.700 0.015 0.000 2.560 131 S HA -0.190 4.412 4.470 0.048 -0.103 0.284 131 S C 0.710 175.352 174.600 0.071 0.000 1.327 131 S CA 0.621 58.848 58.200 0.045 0.000 1.055 131 S CB 0.945 64.170 63.200 0.042 0.000 0.868 131 S HN -0.634 7.429 8.310 -0.005 0.244 0.506 132 T N 2.979 117.591 114.554 0.097 0.000 3.040 132 T HA 0.191 4.589 4.350 0.079 0.000 0.250 132 T C 0.590 175.355 174.700 0.109 0.000 1.058 132 T CA -0.034 62.122 62.100 0.094 0.000 0.988 132 T CB 0.823 69.744 68.868 0.088 0.000 0.993 132 T HN 0.256 8.461 8.240 0.115 0.104 0.519 133 I N -3.423 117.229 120.570 0.136 0.000 2.828 133 I HA 0.439 4.695 4.170 0.143 0.000 0.302 133 I C -2.391 173.835 176.117 0.182 0.000 1.101 133 I CA -2.090 59.299 61.300 0.149 0.000 1.031 133 I CB 3.034 41.111 38.000 0.128 0.000 1.231 133 I HN -0.680 7.618 8.210 0.146 0.000 0.427 134 F N 4.263 124.246 119.950 0.055 0.000 2.427 134 F HA 0.220 4.776 4.527 0.048 0.000 0.352 134 F C -2.287 173.548 175.800 0.058 0.000 1.100 134 F CA -0.448 57.582 58.000 0.050 0.000 1.191 134 F CB 0.758 39.780 39.000 0.038 0.000 1.128 134 F HN 0.057 8.549 8.300 0.320 0.000 0.533 135 L N 6.495 127.223 121.223 -0.824 0.000 2.333 135 L HA 0.246 4.392 4.340 -0.544 -0.133 0.280 135 L C -0.579 175.624 176.870 -1.111 0.000 1.004 135 L CA -1.128 53.284 54.840 -0.714 0.000 0.820 135 L CB 1.706 43.595 42.059 -0.284 0.000 1.247 135 L HN 0.285 8.109 8.230 -0.678 0.000 0.416 136 E N 4.222 123.951 120.200 -0.786 0.000 2.107 136 E HA -0.192 3.881 4.350 -0.462 0.000 0.191 136 E C 0.319 176.816 176.600 -0.172 0.000 0.982 136 E CA 2.176 58.339 56.400 -0.395 0.000 0.809 136 E CB 0.922 30.569 29.700 -0.087 0.000 0.756 136 E HN 0.320 8.733 8.360 -0.552 -0.384 0.459 137 K N -1.672 118.642 120.400 -0.144 0.000 2.154 137 K HA 0.109 4.515 4.320 -0.037 -0.108 0.264 137 K C 0.004 176.574 176.600 -0.049 0.000 1.008 137 K CA -0.018 56.232 56.287 -0.062 0.000 0.937 137 K CB 1.021 33.498 32.500 -0.038 0.000 1.002 137 K HN -0.561 7.917 8.250 -0.171 -0.330 0.469 138 R N -0.558 119.934 120.500 -0.013 0.000 2.549 138 R HA 0.085 4.422 4.340 -0.005 0.000 0.267 138 R C 0.876 177.188 176.300 0.019 0.000 1.045 138 R CA -0.886 55.216 56.100 0.002 0.000 1.115 138 R CB 1.578 31.886 30.300 0.013 0.000 1.121 138 R HN 0.115 8.714 8.270 -0.004 -0.332 0.543 139 G N -2.185 106.633 108.800 0.029 0.000 2.321 139 G HA2 -0.326 3.825 3.960 0.074 0.000 0.237 139 G HA3 -0.326 3.873 3.960 0.058 -0.205 0.237 139 G C 0.147 175.086 174.900 0.066 0.000 1.282 139 G CA 0.820 45.955 45.100 0.058 0.000 0.886 139 G HN -0.187 8.116 8.290 0.022 0.000 0.528 140 G N 5.956 114.813 108.800 0.095 0.000 2.179 140 G HA2 -0.408 3.624 3.960 0.121 0.000 0.260 140 G HA3 -0.408 3.602 3.960 0.085 0.000 0.260 140 G C 0.110 175.050 174.900 0.066 0.000 0.977 140 G CA 0.758 45.914 45.100 0.093 0.000 0.641 140 G HN 0.083 8.445 8.290 0.119 0.000 0.533 141 E N -0.379 119.850 120.200 0.048 0.000 2.463 141 E HA 0.104 4.475 4.350 0.034 0.000 0.193 141 E C -0.689 175.926 176.600 0.024 0.000 1.041 141 E CA -0.808 55.611 56.400 0.032 0.000 0.879 141 E CB 0.775 30.488 29.700 0.021 0.000 0.997 141 E HN -0.411 7.916 8.360 0.048 0.062 0.478 142 G N -2.342 106.474 108.800 0.028 0.000 2.141 142 G HA2 -0.337 3.803 3.960 0.008 0.000 0.195 142 G HA3 -0.337 3.630 3.960 0.012 0.000 0.195 142 G C -0.332 174.581 174.900 0.023 0.000 1.012 142 G CA 0.186 45.295 45.100 0.017 0.000 0.696 142 G HN -0.146 8.105 8.290 0.037 0.061 0.508 143 V N 0.383 120.321 119.914 0.041 0.000 2.871 143 V HA -0.219 3.908 4.120 0.013 0.000 0.256 143 V C -0.093 176.060 176.094 0.098 0.000 1.082 143 V CA 1.444 63.768 62.300 0.041 0.000 1.105 143 V CB -0.043 31.793 31.823 0.021 0.000 0.713 143 V HN -0.074 8.146 8.190 0.049 0.000 0.473 144 F N 1.305 121.242 119.950 -0.022 0.000 2.113 144 F HA -0.374 4.228 4.527 0.126 0.000 0.297 144 F C 0.767 176.612 175.800 0.074 0.000 1.103 144 F CA 3.326 61.343 58.000 0.028 0.000 1.248 144 F CB -0.077 38.823 39.000 -0.166 0.000 0.999 144 F HN -0.776 7.746 8.300 0.191 -0.108 0.475 145 R N -0.218 120.223 120.500 -0.099 0.000 2.083 145 R HA -0.563 3.663 4.340 -0.189 0.000 0.237 145 R C 1.719 177.964 176.300 -0.091 0.000 1.137 145 R CA 3.996 60.028 56.100 -0.112 0.000 0.951 145 R CB -0.353 29.951 30.300 0.007 0.000 0.851 145 R HN -0.236 8.320 8.270 0.020 -0.274 0.434 146 E N -1.271 118.907 120.200 -0.038 0.000 2.058 146 E HA -0.348 3.974 4.350 -0.047 0.000 0.194 146 E C 2.053 178.640 176.600 -0.023 0.000 0.997 146 E CA 2.991 59.372 56.400 -0.032 0.000 0.801 146 E CB -0.248 29.438 29.700 -0.024 0.000 0.746 146 E HN -0.562 7.788 8.360 -0.016 0.000 0.450 147 F N 0.201 120.050 119.950 -0.169 0.000 2.069 147 F HA -0.372 4.081 4.527 -0.123 0.000 0.298 147 F C 1.622 177.305 175.800 -0.194 0.000 1.113 147 F CA 3.211 61.114 58.000 -0.161 0.000 1.214 147 F CB 0.165 39.088 39.000 -0.128 0.000 0.978 147 F HN -0.347 8.035 8.300 0.137 0.000 0.474 148 V N -1.243 118.477 119.914 -0.324 0.000 2.295 148 V HA -0.693 3.154 4.120 -0.455 0.000 0.246 148 V C 1.900 177.822 176.094 -0.286 0.000 1.049 148 V CA 4.842 66.915 62.300 -0.378 0.000 1.024 148 V CB -0.301 31.304 31.823 -0.364 0.000 0.648 148 V HN -0.116 7.884 8.190 -0.317 0.000 0.447 149 E N -0.691 119.371 120.200 -0.230 0.000 2.110 149 E HA -0.397 3.745 4.350 -0.348 0.000 0.193 149 E C 2.562 179.012 176.600 -0.250 0.000 0.988 149 E CA 3.561 59.798 56.400 -0.272 0.000 0.804 149 E CB -0.414 29.145 29.700 -0.236 0.000 0.745 149 E HN -0.211 8.035 8.360 -0.191 0.000 0.458 150 K N -1.086 119.184 120.400 -0.217 0.000 2.025 150 K HA -0.245 3.982 4.320 -0.155 0.000 0.207 150 K C 2.890 179.354 176.600 -0.227 0.000 1.049 150 K CA 3.363 59.538 56.287 -0.186 0.000 0.933 150 K CB 0.222 32.646 32.500 -0.127 0.000 0.714 150 K HN -0.506 7.620 8.250 -0.206 0.000 0.438 151 V N -6.118 113.585 119.914 -0.351 0.000 2.970 151 V HA -0.227 3.713 4.120 -0.301 0.000 0.260 151 V C 0.472 176.434 176.094 -0.220 0.000 1.100 151 V CA 2.599 64.700 62.300 -0.331 0.000 1.122 151 V CB 0.117 31.615 31.823 -0.541 0.000 0.721 151 V HN -0.294 7.625 8.190 -0.453 0.000 0.483 152 L N -4.413 116.683 121.223 -0.211 0.000 2.640 152 L HA 0.180 4.449 4.340 -0.119 0.000 0.230 152 L C 0.067 176.842 176.870 -0.158 0.000 1.123 152 L CA -0.829 53.920 54.840 -0.152 0.000 0.900 152 L CB 0.577 42.560 42.059 -0.126 0.000 1.146 152 L HN -0.567 7.516 8.230 -0.244 0.000 0.484 153 G N -0.546 108.149 108.800 -0.174 0.000 2.246 153 G HA2 -0.354 3.520 3.960 -0.144 0.000 0.273 153 G HA3 -0.354 3.532 3.960 -0.124 0.000 0.273 153 G C 0.480 175.257 174.900 -0.205 0.000 1.055 153 G CA 0.373 45.380 45.100 -0.156 0.000 0.851 153 G HN -0.703 7.315 8.290 -0.184 0.162 0.500 154 I N 1.228 121.610 120.570 -0.313 0.000 2.618 154 I HA -0.175 3.922 4.170 -0.462 -0.205 0.284 154 I C -0.445 175.474 176.117 -0.330 0.000 1.146 154 I CA -0.583 60.431 61.300 -0.476 0.000 1.425 154 I CB -1.302 36.159 38.000 -0.898 0.000 1.383 154 I HN -0.313 7.701 8.210 -0.326 0.000 0.562 155 N N 6.827 125.376 118.700 -0.251 0.000 3.038 155 N HA 0.097 4.757 4.740 -0.134 0.000 0.307 155 N C -0.182 175.300 175.510 -0.046 0.000 1.441 155 N CA -1.197 51.776 53.050 -0.129 0.000 0.772 155 N CB 1.277 39.716 38.487 -0.081 0.000 1.651 155 N HN -0.239 8.237 8.380 -0.260 -0.252 0.593 156 L N -0.162 121.063 121.223 0.003 0.000 2.083 156 L HA -0.247 4.169 4.340 0.127 0.000 0.209 156 L C 1.204 178.170 176.870 0.160 0.000 1.083 156 L CA 2.870 57.766 54.840 0.094 0.000 0.752 156 L CB -0.289 41.804 42.059 0.058 0.000 0.899 156 L HN 0.235 8.455 8.230 -0.015 0.000 0.433 157 E N -1.382 118.868 120.200 0.084 0.000 2.077 157 E HA -0.447 3.958 4.350 0.092 0.000 0.193 157 E C 2.390 179.055 176.600 0.108 0.000 0.989 157 E CA 3.414 59.864 56.400 0.083 0.000 0.800 157 E CB -0.641 29.085 29.700 0.042 0.000 0.746 157 E HN -0.248 8.219 8.360 0.047 -0.079 0.452 158 D N -0.432 120.023 120.400 0.091 0.000 2.117 158 D HA -0.260 4.476 4.640 0.160 0.000 0.197 158 D C 2.101 178.617 176.300 0.360 0.000 0.987 158 D CA 3.346 57.436 54.000 0.150 0.000 0.829 158 D CB -0.312 40.448 40.800 -0.067 0.000 0.961 158 D HN -0.407 8.256 8.370 0.039 -0.270 0.460 159 F N 1.210 121.285 119.950 0.209 0.000 2.069 159 F HA -0.437 4.402 4.527 0.519 0.000 0.298 159 F C 1.402 177.322 175.800 0.201 0.000 1.113 159 F CA 3.342 61.523 58.000 0.303 0.000 1.214 159 F CB 0.360 39.472 39.000 0.187 0.000 0.978 159 F HN -0.661 7.864 8.300 0.375 0.000 0.474 160 I N -2.503 118.098 120.570 0.051 0.000 2.264 160 I HA -0.608 3.411 4.170 -0.251 0.000 0.248 160 I C 2.227 178.290 176.117 -0.090 0.000 1.111 160 I CA 3.592 64.840 61.300 -0.087 0.000 1.382 160 I CB -0.306 37.730 38.000 0.059 0.000 1.060 160 I HN -0.186 8.168 8.210 0.240 0.000 0.418 161 A N -1.859 120.970 122.820 0.014 0.000 1.969 161 A HA -0.195 4.131 4.320 0.011 0.000 0.218 161 A C 1.527 179.121 177.584 0.017 0.000 1.169 161 A CA 2.788 54.843 52.037 0.031 0.000 0.635 161 A CB -0.403 18.645 19.000 0.081 0.000 0.810 161 A HN -0.408 7.778 8.150 0.071 0.007 0.445 162 V N -7.035 112.895 119.914 0.027 0.000 3.129 162 V HA -0.073 4.077 4.120 0.051 0.000 0.259 162 V C 0.728 176.753 176.094 -0.116 0.000 1.116 162 V CA 1.688 63.998 62.300 0.017 0.000 1.127 162 V CB 0.279 32.177 31.823 0.124 0.000 0.742 162 V HN -0.781 7.442 8.190 0.056 0.000 0.474 163 I N -4.396 116.026 120.570 -0.246 0.000 3.837 163 I HA 0.154 4.198 4.170 -0.211 0.000 0.332 163 I C -0.610 175.416 176.117 -0.151 0.000 1.484 163 I CA -0.596 60.548 61.300 -0.260 0.000 1.223 163 I CB -0.925 36.807 38.000 -0.445 0.000 1.257 163 I HN -0.562 7.468 8.210 -0.299 0.000 0.421 164 Q N 0.000 119.743 119.800 -0.095 0.000 2.315 164 Q HA 0.000 4.314 4.340 -0.043 0.000 0.214 164 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 164 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 164 Q HN 0.000 8.131 8.270 -0.085 0.088 0.481