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 2cr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVV KFSYMWTINN FSFCREEMGE VIKSSTFSSG ANDKLKWCLR DATA SEQUENCE VNPKGLDEES KDYLSLYLLL VSCPKSEVRA KFKFSILNAK GEETKAMESQ DATA SEQUENCE RAYRFVQGKD WGFKKFIRRD FLLDEANGLL PDDKLTLFCE VSVVQDSVNI DATA SEQUENCE SGQSGPSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 1.767 117.460 115.700 -0.011 0.000 2.362 2 S HA 0.071 4.532 4.470 -0.014 0.000 0.221 2 S C 0.449 175.043 174.600 -0.010 0.000 1.032 2 S CA 0.911 59.104 58.200 -0.013 0.000 0.973 2 S CB 0.370 63.562 63.200 -0.015 0.000 0.849 2 S HN -0.032 8.271 8.310 -0.011 0.000 0.465 3 S N 1.231 116.926 115.700 -0.009 0.000 2.434 3 S HA 0.223 4.688 4.470 -0.008 0.000 0.318 3 S C 0.249 174.846 174.600 -0.006 0.000 1.062 3 S CA -0.603 57.592 58.200 -0.007 0.000 1.116 3 S CB -0.157 63.039 63.200 -0.007 0.000 0.977 3 S HN -0.298 8.007 8.310 -0.009 0.000 0.480 4 G N 5.337 114.134 108.800 -0.005 0.000 2.470 4 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.145 4 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.145 4 G C -1.364 173.535 174.900 -0.003 0.000 1.223 4 G CA -0.356 44.742 45.100 -0.003 0.000 1.058 4 G HN 0.126 8.412 8.290 -0.006 0.000 0.469 5 S N 1.349 117.048 115.700 -0.001 0.000 2.586 5 S HA 0.240 4.710 4.470 -0.000 0.000 0.274 5 S C 0.545 175.145 174.600 0.000 0.000 1.281 5 S CA -1.086 57.115 58.200 0.000 0.000 1.035 5 S CB 0.859 64.060 63.200 0.002 0.000 0.962 5 S HN 0.157 8.467 8.310 -0.001 0.000 0.512 6 S N 5.087 120.787 115.700 0.001 0.000 2.541 6 S HA 0.088 4.558 4.470 -0.001 0.000 0.219 6 S C 0.526 175.128 174.600 0.005 0.000 1.025 6 S CA 0.121 58.322 58.200 0.001 0.000 0.917 6 S CB 0.531 63.730 63.200 -0.002 0.000 0.859 6 S HN 0.214 8.525 8.310 0.001 0.000 0.584 7 G N -0.433 108.371 108.800 0.006 0.000 2.373 7 G HA2 -0.132 3.835 3.960 0.011 0.000 0.634 7 G HA3 -0.132 3.836 3.960 0.012 0.000 0.634 7 G C -2.288 172.619 174.900 0.013 0.000 1.267 7 G CA -0.857 44.250 45.100 0.011 0.000 1.008 7 G HN -0.566 7.727 8.290 0.005 0.000 0.497 8 K N -0.360 120.051 120.400 0.018 0.000 2.095 8 K HA 0.294 4.625 4.320 0.018 0.000 0.252 8 K C -1.562 175.053 176.600 0.025 0.000 0.977 8 K CA -0.779 55.521 56.287 0.022 0.000 0.900 8 K CB 1.813 34.329 32.500 0.027 0.000 1.060 8 K HN -0.025 8.329 8.250 0.020 -0.092 0.449 9 V N 2.255 122.184 119.914 0.025 0.000 2.569 9 V HA 0.293 4.529 4.120 0.031 -0.097 0.301 9 V C -1.522 174.594 176.094 0.036 0.000 1.044 9 V CA -1.989 60.325 62.300 0.024 0.000 0.874 9 V CB 2.513 34.338 31.823 0.002 0.000 1.002 9 V HN 0.105 8.310 8.190 0.024 0.000 0.424 10 V N 10.288 130.239 119.914 0.061 0.000 2.372 10 V HA 0.027 4.210 4.120 0.106 0.000 0.261 10 V C -1.678 174.464 176.094 0.080 0.000 1.055 10 V CA 0.339 62.706 62.300 0.111 0.000 0.930 10 V CB -0.577 31.348 31.823 0.170 0.000 1.031 10 V HN 0.182 8.411 8.190 0.065 0.000 0.479 11 K N 6.477 126.905 120.400 0.047 0.000 2.281 11 K HA 1.004 5.257 4.320 -0.434 -0.193 0.242 11 K C -1.167 175.454 176.600 0.035 0.000 0.971 11 K CA -2.440 53.760 56.287 -0.144 0.000 0.834 11 K CB 3.147 35.573 32.500 -0.125 0.000 1.181 11 K HN -0.140 8.158 8.250 0.080 0.000 0.435 12 F N -2.488 117.460 119.950 -0.004 0.000 2.650 12 F HA 0.409 4.973 4.527 0.061 0.000 0.310 12 F C -2.393 173.443 175.800 0.059 0.000 1.112 12 F CA -1.093 56.932 58.000 0.042 0.000 0.986 12 F CB 1.946 40.975 39.000 0.048 0.000 1.285 12 F HN 0.480 8.263 8.300 -0.861 0.000 0.440 13 S N 1.230 117.057 115.700 0.212 0.000 2.593 13 S HA 0.705 5.290 4.470 -0.089 -0.168 0.297 13 S C -1.354 173.241 174.600 -0.007 0.000 1.112 13 S CA -1.495 56.679 58.200 -0.043 0.000 1.043 13 S CB 2.310 65.419 63.200 -0.151 0.000 1.054 13 S HN -0.125 8.337 8.310 0.253 0.000 0.516 14 Y N 4.492 124.523 120.300 -0.449 0.000 2.332 14 Y HA 0.275 4.696 4.550 -0.214 0.000 0.325 14 Y C -1.978 173.627 175.900 -0.492 0.000 1.054 14 Y CA -0.413 57.440 58.100 -0.412 0.000 1.119 14 Y CB 3.317 41.377 38.460 -0.667 0.000 1.168 14 Y HN 0.088 8.063 8.280 -0.508 0.000 0.439 15 M N 9.293 128.488 119.600 -0.674 0.000 2.146 15 M HA 0.051 4.282 4.480 -0.415 0.000 0.352 15 M C -1.721 174.144 176.300 -0.724 0.000 1.343 15 M CA 0.208 55.214 55.300 -0.491 0.000 1.115 15 M CB 1.026 33.608 32.600 -0.030 0.000 1.657 15 M HN 0.376 8.494 8.290 -0.288 0.000 0.471 16 W N 9.669 130.503 121.300 -0.776 0.000 2.338 16 W HA 0.425 4.762 4.660 -0.538 0.000 0.315 16 W C -2.496 173.892 176.519 -0.218 0.000 1.005 16 W CA -2.679 54.332 57.345 -0.557 0.000 1.380 16 W CB 0.500 29.659 29.460 -0.501 0.000 1.235 16 W HN 0.337 8.325 8.180 -0.319 0.000 0.409 17 T N 9.816 124.398 114.554 0.047 0.000 2.762 17 T HA 0.137 4.524 4.350 -0.210 -0.163 0.303 17 T C -0.778 173.883 174.700 -0.065 0.000 0.977 17 T CA 0.612 62.661 62.100 -0.086 0.000 0.961 17 T CB -0.034 68.827 68.868 -0.011 0.000 0.944 17 T HN 0.402 8.748 8.240 0.176 0.000 0.481 18 I N 9.688 130.092 120.570 -0.276 0.000 2.269 18 I HA -0.094 4.137 4.170 0.102 0.000 0.293 18 I C -1.021 175.099 176.117 0.006 0.000 1.106 18 I CA -0.704 60.537 61.300 -0.097 0.000 1.248 18 I CB -0.126 37.746 38.000 -0.213 0.000 1.444 18 I HN 0.695 8.517 8.210 -0.430 0.130 0.497 19 N N 10.457 129.179 118.700 0.036 0.000 2.468 19 N HA -0.130 4.599 4.740 -0.019 0.000 0.265 19 N C -0.643 174.853 175.510 -0.024 0.000 1.199 19 N CA 0.804 53.852 53.050 -0.004 0.000 0.928 19 N CB -0.055 38.423 38.487 -0.014 0.000 1.059 19 N HN 0.066 8.491 8.380 0.074 0.000 0.467 20 N N -3.371 115.288 118.700 -0.067 0.000 2.814 20 N HA -0.395 4.224 4.740 -0.209 -0.004 0.247 20 N C -0.656 174.923 175.510 0.115 0.000 1.089 20 N CA 0.937 53.904 53.050 -0.138 0.000 0.682 20 N CB -2.446 35.803 38.487 -0.396 0.000 0.970 20 N HN 0.703 8.953 8.380 -0.056 0.097 0.554 21 F N 2.054 122.015 119.950 0.020 0.000 2.269 21 F HA -0.245 4.294 4.527 0.020 0.000 0.301 21 F C 1.177 177.042 175.800 0.108 0.000 1.082 21 F CA 3.142 61.161 58.000 0.032 0.000 1.360 21 F CB 0.274 39.257 39.000 -0.029 0.000 1.041 21 F HN 0.605 8.945 8.300 0.248 0.109 0.512 22 S N -2.031 113.789 115.700 0.200 0.000 2.603 22 S HA -0.117 4.297 4.470 -0.093 0.000 0.220 22 S C 0.235 174.910 174.600 0.126 0.000 0.967 22 S CA 1.225 59.496 58.200 0.119 0.000 0.920 22 S CB -0.526 62.812 63.200 0.230 0.000 0.773 22 S HN 0.241 8.729 8.310 0.341 0.027 0.529 23 F N -0.928 118.964 119.950 -0.097 0.000 2.695 23 F HA 0.081 4.572 4.527 -0.060 0.000 0.303 23 F C -0.467 175.278 175.800 -0.092 0.000 1.091 23 F CA -0.879 57.080 58.000 -0.069 0.000 1.300 23 F CB 0.923 39.907 39.000 -0.026 0.000 1.071 23 F HN -0.610 7.726 8.300 0.416 0.214 0.578 24 C N 1.581 120.877 119.300 -0.006 0.000 2.551 24 C HA -0.235 4.247 4.460 0.003 -0.020 0.400 24 C C 0.577 175.530 174.990 -0.061 0.000 1.460 24 C CA 1.934 60.912 59.018 -0.067 0.000 1.447 24 C CB 0.046 27.652 27.740 -0.223 0.000 2.401 24 C HN -0.728 7.289 8.230 -0.077 0.167 0.623 25 R N 7.229 127.721 120.500 -0.014 0.000 3.541 25 R HA 0.039 4.353 4.340 -0.044 0.000 0.277 25 R C -1.381 174.911 176.300 -0.015 0.000 1.539 25 R CA -0.578 55.509 56.100 -0.021 0.000 1.338 25 R CB -1.315 28.983 30.300 -0.003 0.000 1.343 25 R HN 0.443 8.723 8.270 0.018 0.000 0.623 26 E N -0.032 120.154 120.200 -0.022 0.000 2.204 26 E HA 0.091 4.443 4.350 0.003 0.000 0.276 26 E C -0.410 176.183 176.600 -0.011 0.000 0.974 26 E CA -1.161 55.236 56.400 -0.006 0.000 0.815 26 E CB 1.243 30.947 29.700 0.007 0.000 1.119 26 E HN -0.759 7.470 8.360 -0.043 0.105 0.393 27 E N 1.373 121.572 120.200 -0.001 0.000 2.569 27 E HA -0.098 4.248 4.350 -0.007 0.000 0.258 27 E C 0.412 177.017 176.600 0.007 0.000 1.390 27 E CA 0.603 57.003 56.400 -0.000 0.000 1.049 27 E CB 0.756 30.458 29.700 0.003 0.000 1.009 27 E HN 0.217 8.579 8.360 0.004 0.000 0.580 28 M N -4.924 114.683 119.600 0.012 0.000 2.608 28 M HA 0.262 4.919 4.480 0.029 -0.160 0.224 28 M C -0.443 175.876 176.300 0.031 0.000 1.204 28 M CA 1.249 56.564 55.300 0.025 0.000 0.984 28 M CB 0.410 33.025 32.600 0.025 0.000 1.691 28 M HN 0.020 8.315 8.290 0.008 0.000 0.469 29 G N -2.460 106.355 108.800 0.024 0.000 2.512 29 G HA2 0.105 4.224 3.960 0.023 0.000 0.193 29 G HA3 0.105 4.072 3.960 0.011 0.000 0.193 29 G C -0.628 174.284 174.900 0.018 0.000 1.278 29 G CA 0.078 45.190 45.100 0.019 0.000 0.722 29 G HN -0.191 7.988 8.290 0.019 0.123 0.925 30 E N -0.539 119.673 120.200 0.021 0.000 2.425 30 E HA 0.023 4.383 4.350 0.017 0.000 0.258 30 E C -0.928 175.699 176.600 0.044 0.000 1.151 30 E CA 0.393 56.808 56.400 0.025 0.000 0.958 30 E CB 1.313 31.028 29.700 0.024 0.000 0.968 30 E HN -0.413 7.958 8.360 0.019 0.000 0.451 31 V N -0.791 119.154 119.914 0.052 0.000 2.962 31 V HA 0.266 4.544 4.120 0.103 -0.096 0.313 31 V C -1.032 175.127 176.094 0.107 0.000 1.099 31 V CA -2.138 60.213 62.300 0.085 0.000 0.971 31 V CB 3.612 35.477 31.823 0.070 0.000 1.028 31 V HN 0.020 8.234 8.190 0.040 0.000 0.430 32 I N 7.361 128.036 120.570 0.174 0.000 2.307 32 I HA 0.136 4.400 4.170 0.157 0.000 0.289 32 I C -1.429 174.816 176.117 0.213 0.000 1.021 32 I CA -0.577 60.859 61.300 0.226 0.000 1.224 32 I CB 0.450 38.664 38.000 0.357 0.000 1.376 32 I HN 0.913 9.244 8.210 0.201 0.000 0.470 33 K N 8.399 128.843 120.400 0.073 0.000 2.211 33 K HA 0.613 5.152 4.320 -0.023 -0.233 0.275 33 K C -0.298 176.183 176.600 -0.198 0.000 1.024 33 K CA -0.813 55.453 56.287 -0.036 0.000 0.887 33 K CB 1.158 33.646 32.500 -0.020 0.000 1.084 33 K HN 0.268 8.558 8.250 0.066 0.000 0.463 34 S N 5.343 120.763 115.700 -0.466 0.000 2.672 34 S HA 0.237 4.349 4.470 -0.596 0.000 0.276 34 S C 0.729 175.145 174.600 -0.307 0.000 1.207 34 S CA -0.455 57.336 58.200 -0.681 0.000 1.002 34 S CB 1.662 63.972 63.200 -1.482 0.000 0.998 34 S HN -0.062 7.992 8.310 -0.427 0.000 0.542 35 S N 0.346 115.891 115.700 -0.257 0.000 2.589 35 S HA -0.061 4.339 4.470 -0.117 0.000 0.256 35 S C -0.062 174.479 174.600 -0.098 0.000 1.383 35 S CA 0.711 58.821 58.200 -0.150 0.000 0.983 35 S CB 0.498 63.619 63.200 -0.131 0.000 0.908 35 S HN 0.342 8.470 8.310 -0.304 0.000 0.572 36 T N -1.111 113.393 114.554 -0.083 0.000 2.806 36 T HA 0.580 5.147 4.350 -0.010 -0.223 0.290 36 T C -0.011 174.645 174.700 -0.073 0.000 0.966 36 T CA -0.873 61.186 62.100 -0.068 0.000 1.060 36 T CB 0.629 69.421 68.868 -0.126 0.000 0.927 36 T HN -0.188 7.995 8.240 -0.095 0.000 0.485 37 F N 4.274 124.048 119.950 -0.294 0.000 2.546 37 F HA 0.486 4.808 4.527 -0.341 0.000 0.320 37 F C -2.095 173.602 175.800 -0.171 0.000 1.076 37 F CA -2.171 55.626 58.000 -0.339 0.000 0.928 37 F CB 1.580 40.187 39.000 -0.654 0.000 1.189 37 F HN -0.428 7.704 8.300 -0.280 0.000 0.465 38 S N 1.567 117.115 115.700 -0.253 0.000 2.806 38 S HA 0.217 4.135 4.470 -0.921 0.000 0.306 38 S C -0.184 173.988 174.600 -0.713 0.000 1.167 38 S CA -1.453 56.384 58.200 -0.606 0.000 0.847 38 S CB 2.980 65.950 63.200 -0.383 0.000 1.216 38 S HN -0.336 7.898 8.310 -0.127 0.000 0.532 39 S N 0.405 115.511 115.700 -0.989 0.000 2.370 39 S HA -0.264 4.035 4.470 -0.285 0.000 0.226 39 S C 0.457 174.971 174.600 -0.143 0.000 1.033 39 S CA 2.419 60.347 58.200 -0.453 0.000 1.011 39 S CB -0.083 62.986 63.200 -0.219 0.000 0.852 39 S HN 0.535 8.192 8.310 -1.089 0.000 0.457 40 G N -1.059 107.652 108.800 -0.148 0.000 3.791 40 G HA2 -0.029 3.906 3.960 -0.041 0.000 0.117 40 G HA3 -0.029 3.911 3.960 -0.033 0.000 0.117 40 G C -1.533 173.326 174.900 -0.067 0.000 1.177 40 G CA -0.098 44.964 45.100 -0.064 0.000 1.242 40 G HN -0.727 7.436 8.290 -0.211 0.000 0.502 41 A N 1.624 124.410 122.820 -0.057 0.000 2.454 41 A HA -0.092 4.206 4.320 -0.038 0.000 0.256 41 A C 0.744 178.286 177.584 -0.070 0.000 1.132 41 A CA -0.316 51.691 52.037 -0.050 0.000 0.810 41 A CB 0.360 19.337 19.000 -0.037 0.000 1.083 41 A HN 0.150 8.271 8.150 -0.049 0.000 0.516 42 N N -0.472 118.193 118.700 -0.059 0.000 2.906 42 N HA -0.212 4.480 4.740 -0.080 0.000 0.282 42 N C -1.139 174.326 175.510 -0.076 0.000 1.293 42 N CA -0.210 52.799 53.050 -0.068 0.000 1.059 42 N CB -1.650 36.805 38.487 -0.053 0.000 1.388 42 N HN 0.226 8.578 8.380 -0.046 0.000 0.533 43 D N 2.790 123.136 120.400 -0.090 0.000 2.474 43 D HA -0.171 4.431 4.640 -0.063 0.000 0.232 43 D C 0.223 176.466 176.300 -0.096 0.000 1.177 43 D CA 1.651 55.600 54.000 -0.086 0.000 0.876 43 D CB 0.929 41.669 40.800 -0.100 0.000 1.208 43 D HN -0.282 7.916 8.370 -0.102 0.111 0.464 44 K N -1.111 119.240 120.400 -0.081 0.000 2.155 44 K HA -0.159 4.103 4.320 -0.097 0.000 0.203 44 K C -0.222 176.294 176.600 -0.141 0.000 1.052 44 K CA 0.642 56.872 56.287 -0.096 0.000 0.948 44 K CB 0.179 32.636 32.500 -0.072 0.000 0.728 44 K HN 0.133 8.346 8.250 -0.062 0.000 0.448 45 L N -0.197 120.944 121.223 -0.137 0.000 2.342 45 L HA -0.052 4.107 4.340 -0.301 0.000 0.285 45 L C -0.524 176.149 176.870 -0.329 0.000 1.095 45 L CA -0.494 54.209 54.840 -0.228 0.000 0.843 45 L CB -0.948 41.065 42.059 -0.077 0.000 1.201 45 L HN -0.557 7.602 8.230 -0.088 0.018 0.445 46 K N 6.044 126.139 120.400 -0.508 0.000 2.211 46 K HA 0.328 4.455 4.320 -0.321 0.000 0.237 46 K C -0.832 175.260 176.600 -0.848 0.000 1.002 46 K CA -2.052 53.945 56.287 -0.483 0.000 0.885 46 K CB 3.001 35.313 32.500 -0.315 0.000 1.136 46 K HN -0.019 7.931 8.250 -0.501 0.000 0.448 47 W N -2.930 118.098 121.300 -0.454 0.000 3.167 47 W HA 0.258 4.737 4.660 -0.302 0.000 0.324 47 W C -1.807 174.475 176.519 -0.394 0.000 1.230 47 W CA -0.407 56.647 57.345 -0.485 0.000 1.184 47 W CB 3.966 33.036 29.460 -0.649 0.000 1.414 47 W HN -0.259 7.709 8.180 -0.354 0.000 0.551 48 C N -5.074 114.312 119.300 0.144 0.000 3.090 48 C HA 0.597 5.318 4.460 0.436 0.000 0.305 48 C C -1.911 173.258 174.990 0.298 0.000 1.292 48 C CA -3.094 56.075 59.018 0.251 0.000 1.482 48 C CB 3.999 31.778 27.740 0.064 0.000 1.897 48 C HN 0.741 9.071 8.230 0.167 0.000 0.469 49 L N -0.064 121.303 121.223 0.240 0.000 2.341 49 L HA 0.409 4.868 4.340 0.199 0.000 0.278 49 L C -1.135 175.825 176.870 0.149 0.000 1.005 49 L CA -1.128 53.834 54.840 0.202 0.000 0.818 49 L CB 2.884 45.109 42.059 0.278 0.000 1.259 49 L HN -0.040 8.280 8.230 0.150 0.000 0.418 50 R N 3.389 123.976 120.500 0.145 0.000 2.272 50 R HA 0.405 5.036 4.340 0.174 -0.187 0.323 50 R C -1.092 175.321 176.300 0.188 0.000 1.002 50 R CA -1.138 55.059 56.100 0.163 0.000 0.900 50 R CB 1.094 31.465 30.300 0.118 0.000 1.151 50 R HN 0.892 9.226 8.270 0.107 0.000 0.507 51 V N 5.199 125.284 119.914 0.285 0.000 2.612 51 V HA 0.154 4.452 4.120 0.126 -0.102 0.301 51 V C -1.629 174.594 176.094 0.215 0.000 1.046 51 V CA -1.309 61.121 62.300 0.217 0.000 0.946 51 V CB 3.024 34.956 31.823 0.182 0.000 1.003 51 V HN 0.125 8.559 8.190 0.407 0.000 0.459 52 N N 5.671 124.490 118.700 0.199 0.000 2.531 52 N HA 0.557 5.387 4.740 0.149 0.000 0.268 52 N C -1.450 174.174 175.510 0.191 0.000 1.023 52 N CA -2.375 50.780 53.050 0.175 0.000 0.896 52 N CB 1.638 40.223 38.487 0.164 0.000 1.233 52 N HN -0.397 8.099 8.380 0.194 0.000 0.512 53 P HA -0.150 4.459 4.420 0.315 0.000 0.215 53 P C 0.253 177.575 177.300 0.036 0.000 1.157 53 P CA 2.007 65.138 63.100 0.052 0.000 0.859 53 P CB 0.353 31.819 31.700 -0.390 0.000 0.786 54 K N -1.592 118.809 120.400 0.002 0.000 2.589 54 K HA 0.094 4.415 4.320 0.002 0.000 0.204 54 K C 0.004 176.639 176.600 0.058 0.000 1.029 54 K CA -0.571 55.723 56.287 0.012 0.000 1.177 54 K CB -0.544 31.949 32.500 -0.012 0.000 0.902 54 K HN 0.105 8.349 8.250 -0.011 0.000 0.501 55 G N -1.896 106.967 108.800 0.104 0.000 2.877 55 G HA2 -0.371 3.696 3.960 0.178 0.000 0.279 55 G HA3 -0.371 3.667 3.960 0.129 0.000 0.279 55 G C -1.028 173.940 174.900 0.112 0.000 1.431 55 G CA 0.154 45.335 45.100 0.135 0.000 0.883 55 G HN -0.648 7.586 8.290 0.121 0.129 0.547 56 L N -1.352 119.945 121.223 0.124 0.000 2.526 56 L HA 0.387 4.839 4.340 0.067 -0.071 0.210 56 L C -0.848 176.061 176.870 0.066 0.000 1.048 56 L CA 0.643 55.535 54.840 0.086 0.000 0.852 56 L CB 2.545 44.658 42.059 0.089 0.000 1.128 56 L HN -0.002 8.320 8.230 0.153 0.000 0.482 57 D N -1.521 118.930 120.400 0.086 0.000 2.497 57 D HA 0.227 4.897 4.640 0.050 0.000 0.243 57 D C -1.318 175.030 176.300 0.079 0.000 1.039 57 D CA -0.718 53.324 54.000 0.070 0.000 1.052 57 D CB 3.161 44.003 40.800 0.070 0.000 1.344 57 D HN -0.862 7.578 8.370 0.116 0.000 0.553 58 E N -1.689 118.550 120.200 0.065 0.000 2.418 58 E HA -0.234 4.153 4.350 0.062 0.000 0.197 58 E C 0.947 177.599 176.600 0.086 0.000 1.026 58 E CA 2.242 58.681 56.400 0.065 0.000 0.862 58 E CB 0.609 30.337 29.700 0.047 0.000 0.799 58 E HN 0.178 8.571 8.360 0.055 0.000 0.518 59 E N -2.189 118.070 120.200 0.098 0.000 2.122 59 E HA -0.178 4.237 4.350 0.109 0.000 0.190 59 E C -0.144 176.564 176.600 0.180 0.000 0.977 59 E CA 1.871 58.342 56.400 0.118 0.000 0.820 59 E CB 0.251 30.010 29.700 0.098 0.000 0.770 59 E HN -0.163 8.194 8.360 0.090 0.057 0.462 60 S N -4.846 110.971 115.700 0.195 0.000 2.624 60 S HA 0.116 4.859 4.470 0.454 0.000 0.246 60 S C 0.482 175.241 174.600 0.265 0.000 1.072 60 S CA -1.057 57.323 58.200 0.299 0.000 1.045 60 S CB -0.741 62.607 63.200 0.248 0.000 0.851 60 S HN -0.348 8.057 8.310 0.157 0.000 0.480 61 K N -0.982 119.524 120.400 0.176 0.000 2.211 61 K HA -0.271 4.116 4.320 0.112 0.000 0.203 61 K C 0.024 176.665 176.600 0.068 0.000 1.050 61 K CA 2.558 58.910 56.287 0.108 0.000 0.945 61 K CB -0.220 32.321 32.500 0.068 0.000 0.732 61 K HN -0.493 7.784 8.250 0.163 0.071 0.451 62 D N -2.749 117.662 120.400 0.018 0.000 2.162 62 D HA -0.084 4.487 4.640 -0.115 0.000 0.203 62 D C 0.191 176.355 176.300 -0.226 0.000 0.967 62 D CA 2.987 56.874 54.000 -0.189 0.000 0.840 62 D CB 0.616 41.158 40.800 -0.430 0.000 0.972 62 D HN 0.277 8.674 8.370 0.088 0.026 0.482 63 Y N -3.787 116.566 120.300 0.087 0.000 2.408 63 Y HA 0.294 5.076 4.550 0.093 -0.176 0.324 63 Y C -0.529 175.458 175.900 0.146 0.000 1.302 63 Y CA -0.370 57.791 58.100 0.102 0.000 1.384 63 Y CB 1.561 40.072 38.460 0.085 0.000 1.367 63 Y HN -0.844 7.607 8.280 0.284 0.000 0.525 64 L N -1.771 119.664 121.223 0.354 0.000 2.375 64 L HA 0.285 4.926 4.340 0.292 -0.126 0.271 64 L C -0.761 176.300 176.870 0.319 0.000 1.107 64 L CA -0.639 54.395 54.840 0.324 0.000 0.806 64 L CB 2.423 44.687 42.059 0.342 0.000 1.146 64 L HN 0.676 9.018 8.230 0.362 0.105 0.447 65 S N 4.747 120.610 115.700 0.272 0.000 2.577 65 S HA 0.380 5.169 4.470 0.264 -0.160 0.294 65 S C -1.649 173.079 174.600 0.212 0.000 1.161 65 S CA -0.441 57.928 58.200 0.281 0.000 1.143 65 S CB 0.100 63.505 63.200 0.341 0.000 0.991 65 S HN -0.120 8.343 8.310 0.255 0.000 0.475 66 L N 6.187 127.379 121.223 -0.052 0.000 2.331 66 L HA 0.665 5.181 4.340 -0.053 -0.207 0.275 66 L C -2.521 174.000 176.870 -0.582 0.000 1.022 66 L CA -1.259 53.407 54.840 -0.290 0.000 0.812 66 L CB 3.236 44.891 42.059 -0.674 0.000 1.257 66 L HN -0.129 8.046 8.230 -0.091 0.000 0.435 67 Y N -0.557 119.553 120.300 -0.316 0.000 2.519 67 Y HA 0.094 4.519 4.550 -0.209 0.000 0.336 67 Y C -2.297 173.523 175.900 -0.133 0.000 1.089 67 Y CA -0.709 57.267 58.100 -0.206 0.000 1.025 67 Y CB 4.333 42.732 38.460 -0.101 0.000 1.318 67 Y HN 0.507 8.624 8.280 -0.109 0.098 0.452 68 L N 3.058 124.338 121.223 0.094 0.000 2.261 68 L HA 0.402 4.834 4.340 0.154 0.000 0.289 68 L C -1.951 175.048 176.870 0.215 0.000 1.059 68 L CA -0.717 54.206 54.840 0.139 0.000 0.816 68 L CB 1.254 43.340 42.059 0.044 0.000 1.191 68 L HN 0.684 8.832 8.230 0.028 0.098 0.431 69 L N 8.210 129.533 121.223 0.166 0.000 2.322 69 L HA 0.834 5.545 4.340 0.213 -0.243 0.279 69 L C -2.119 174.799 176.870 0.081 0.000 1.036 69 L CA -1.847 53.078 54.840 0.142 0.000 0.807 69 L CB 3.980 46.085 42.059 0.077 0.000 1.226 69 L HN 0.238 8.561 8.230 0.156 0.000 0.433 70 L N 5.648 126.900 121.223 0.049 0.000 2.387 70 L HA 0.339 4.510 4.340 -0.282 0.000 0.267 70 L C -0.269 176.487 176.870 -0.190 0.000 1.197 70 L CA -1.506 53.234 54.840 -0.167 0.000 1.070 70 L CB -0.977 40.987 42.059 -0.157 0.000 1.349 70 L HN -0.157 8.162 8.230 0.149 0.000 0.422 71 V N 8.023 127.825 119.914 -0.187 0.000 2.226 71 V HA -0.375 3.684 4.120 -0.103 0.000 0.254 71 V C -0.375 175.606 176.094 -0.188 0.000 1.065 71 V CA 2.667 64.871 62.300 -0.160 0.000 1.039 71 V CB 0.587 32.313 31.823 -0.162 0.000 0.653 71 V HN -0.182 7.911 8.190 -0.162 0.000 0.450 72 S N -5.003 110.530 115.700 -0.279 0.000 2.541 72 S HA 0.189 4.546 4.470 -0.188 0.000 0.271 72 S C -1.930 172.468 174.600 -0.335 0.000 1.133 72 S CA -1.127 56.926 58.200 -0.245 0.000 0.876 72 S CB 1.760 64.847 63.200 -0.188 0.000 1.105 72 S HN -0.504 7.580 8.310 -0.375 0.000 0.470 73 C N 3.364 122.518 119.300 -0.243 0.000 2.783 73 C HA 0.489 4.768 4.460 -0.302 0.000 0.312 73 C C -1.328 173.582 174.990 -0.133 0.000 1.182 73 C CA -3.882 54.995 59.018 -0.235 0.000 1.432 73 C CB 3.348 30.956 27.740 -0.221 0.000 1.933 73 C HN 0.349 8.473 8.230 -0.177 0.000 0.473 74 P HA -0.013 4.368 4.420 -0.064 0.000 0.215 74 P C -0.799 176.478 177.300 -0.038 0.000 1.157 74 P CA 1.425 64.487 63.100 -0.063 0.000 0.859 74 P CB 0.304 31.976 31.700 -0.047 0.000 0.786 75 K N -1.522 118.863 120.400 -0.024 0.000 2.109 75 K HA 0.190 4.506 4.320 -0.006 0.000 0.243 75 K C 0.913 177.512 176.600 -0.002 0.000 1.006 75 K CA -0.737 55.547 56.287 -0.004 0.000 0.917 75 K CB 1.093 33.603 32.500 0.016 0.000 1.081 75 K HN -0.494 7.740 8.250 -0.027 0.000 0.468 76 S N 0.305 116.010 115.700 0.009 0.000 2.414 76 S HA -0.410 4.064 4.470 0.006 0.000 0.225 76 S C 0.351 174.970 174.600 0.032 0.000 1.041 76 S CA 3.162 61.371 58.200 0.015 0.000 1.114 76 S CB -0.037 63.175 63.200 0.020 0.000 1.064 76 S HN 0.359 8.675 8.310 0.010 0.000 0.420 77 E N -1.963 118.268 120.200 0.051 0.000 2.263 77 E HA 0.413 4.929 4.350 0.098 -0.107 0.264 77 E C -1.235 175.432 176.600 0.111 0.000 0.923 77 E CA -1.746 54.706 56.400 0.088 0.000 0.802 77 E CB 3.322 33.076 29.700 0.089 0.000 1.228 77 E HN -0.550 7.838 8.360 0.046 0.000 0.417 78 V N 0.046 120.070 119.914 0.183 0.000 2.808 78 V HA 0.374 4.603 4.120 0.182 0.000 0.308 78 V C -2.318 173.987 176.094 0.350 0.000 1.099 78 V CA -1.737 60.707 62.300 0.241 0.000 0.920 78 V CB 3.897 35.872 31.823 0.253 0.000 1.014 78 V HN 1.006 9.225 8.190 0.224 0.105 0.425 79 R N 7.398 128.066 120.500 0.279 0.000 2.393 79 R HA 0.710 5.420 4.340 0.312 -0.183 0.310 79 R C -1.200 175.275 176.300 0.292 0.000 0.968 79 R CA -0.868 55.391 56.100 0.264 0.000 0.867 79 R CB 2.189 32.562 30.300 0.123 0.000 1.124 79 R HN 0.449 8.849 8.270 0.217 0.000 0.450 80 A N 3.109 126.145 122.820 0.361 0.000 2.612 80 A HA 0.772 5.277 4.320 0.091 -0.131 0.293 80 A C -2.497 175.209 177.584 0.204 0.000 1.075 80 A CA -0.836 51.316 52.037 0.192 0.000 0.680 80 A CB 4.121 23.131 19.000 0.016 0.000 1.279 80 A HN -0.019 8.412 8.150 0.469 0.000 0.411 81 K N -0.350 120.055 120.400 0.009 0.000 2.159 81 K HA 0.497 4.803 4.320 -0.024 0.000 0.266 81 K C -1.198 175.337 176.600 -0.109 0.000 0.975 81 K CA -1.320 54.928 56.287 -0.065 0.000 0.865 81 K CB 2.030 34.450 32.500 -0.133 0.000 1.087 81 K HN -0.064 8.142 8.250 -0.074 0.000 0.446 82 F N 0.898 120.766 119.950 -0.136 0.000 2.538 82 F HA 0.989 5.575 4.527 -0.248 -0.207 0.325 82 F C -1.231 174.351 175.800 -0.363 0.000 1.066 82 F CA -2.922 54.928 58.000 -0.249 0.000 0.946 82 F CB 3.480 42.359 39.000 -0.203 0.000 1.199 82 F HN 0.262 8.192 8.300 -0.617 0.000 0.473 83 K N 0.826 121.121 120.400 -0.176 0.000 2.581 83 K HA 0.356 4.461 4.320 -0.358 0.000 0.249 83 K C -2.281 174.311 176.600 -0.014 0.000 0.966 83 K CA -1.090 55.072 56.287 -0.208 0.000 0.811 83 K CB 3.579 36.032 32.500 -0.078 0.000 1.223 83 K HN -0.247 7.997 8.250 -0.009 0.000 0.438 84 F N 4.852 124.925 119.950 0.205 0.000 2.399 84 F HA 0.334 4.903 4.527 0.071 0.000 0.334 84 F C -0.872 175.057 175.800 0.216 0.000 1.097 84 F CA -2.576 55.463 58.000 0.064 0.000 1.076 84 F CB 1.469 40.263 39.000 -0.344 0.000 1.162 84 F HN -0.322 7.840 8.300 -0.229 0.000 0.495 85 S N -1.746 114.231 115.700 0.462 0.000 2.570 85 S HA 0.313 5.089 4.470 0.510 0.000 0.270 85 S C -1.757 173.054 174.600 0.353 0.000 1.149 85 S CA -1.014 57.440 58.200 0.424 0.000 0.837 85 S CB 2.920 66.286 63.200 0.277 0.000 1.124 85 S HN -0.266 8.285 8.310 0.401 0.000 0.465 86 I N 0.792 121.506 120.570 0.241 0.000 2.378 86 I HA 0.329 4.712 4.170 0.122 -0.141 0.291 86 I C -1.226 174.920 176.117 0.049 0.000 0.992 86 I CA -1.274 60.099 61.300 0.122 0.000 1.154 86 I CB 2.851 40.886 38.000 0.059 0.000 1.315 86 I HN -0.139 8.194 8.210 0.205 0.000 0.448 87 L N 7.515 128.750 121.223 0.020 0.000 2.259 87 L HA 0.359 4.820 4.340 -0.023 -0.135 0.288 87 L C -0.160 176.690 176.870 -0.034 0.000 1.051 87 L CA -1.124 53.708 54.840 -0.015 0.000 0.824 87 L CB -1.056 40.996 42.059 -0.013 0.000 1.206 87 L HN -0.166 8.076 8.230 0.020 0.000 0.429 88 N N 3.393 122.072 118.700 -0.034 0.000 2.207 88 N HA -0.164 4.545 4.740 -0.051 0.000 0.223 88 N C 0.862 176.344 175.510 -0.045 0.000 1.339 88 N CA 0.112 53.137 53.050 -0.043 0.000 0.889 88 N CB 0.599 39.064 38.487 -0.037 0.000 1.128 88 N HN 0.383 8.746 8.380 -0.029 0.000 0.456 89 A N -1.263 121.528 122.820 -0.048 0.000 2.032 89 A HA -0.187 4.107 4.320 -0.043 0.000 0.221 89 A C 0.874 178.437 177.584 -0.035 0.000 1.165 89 A CA 2.604 54.615 52.037 -0.042 0.000 0.645 89 A CB -0.327 18.647 19.000 -0.043 0.000 0.807 89 A HN 0.172 8.290 8.150 -0.053 0.000 0.453 90 K N -2.770 117.609 120.400 -0.035 0.000 2.469 90 K HA 0.054 4.356 4.320 -0.029 0.000 0.201 90 K C -0.447 176.131 176.600 -0.037 0.000 1.028 90 K CA -1.647 54.620 56.287 -0.032 0.000 1.170 90 K CB -0.371 32.111 32.500 -0.031 0.000 0.874 90 K HN -0.362 8.023 8.250 -0.038 -0.158 0.507 91 G N -0.332 108.445 108.800 -0.039 0.000 2.258 91 G HA2 -0.399 3.565 3.960 -0.042 0.000 0.274 91 G HA3 -0.399 3.535 3.960 -0.043 0.000 0.274 91 G C -0.221 174.639 174.900 -0.067 0.000 1.021 91 G CA 0.891 45.963 45.100 -0.047 0.000 0.798 91 G HN 0.076 8.134 8.290 -0.037 0.209 0.507 92 E N -0.359 119.807 120.200 -0.057 0.000 2.204 92 E HA 0.153 4.454 4.350 -0.082 0.000 0.276 92 E C -0.723 175.843 176.600 -0.056 0.000 0.974 92 E CA -1.364 54.998 56.400 -0.063 0.000 0.815 92 E CB 1.886 31.559 29.700 -0.045 0.000 1.119 92 E HN 0.007 8.732 8.360 -0.046 -0.392 0.393 93 E N 3.280 123.439 120.200 -0.069 0.000 2.376 93 E HA -0.112 4.373 4.350 -0.025 -0.151 0.266 93 E C -0.413 176.179 176.600 -0.013 0.000 1.009 93 E CA 1.406 57.782 56.400 -0.041 0.000 0.902 93 E CB 0.699 30.365 29.700 -0.056 0.000 0.972 93 E HN 0.255 8.561 8.360 -0.089 0.000 0.439 94 T N 4.450 119.011 114.554 0.010 0.000 3.097 94 T HA 0.234 4.585 4.350 0.001 0.000 0.332 94 T C -1.628 173.072 174.700 -0.001 0.000 1.269 94 T CA -0.738 61.367 62.100 0.009 0.000 1.076 94 T CB 0.765 69.644 68.868 0.020 0.000 1.209 94 T HN 0.375 8.632 8.240 0.029 0.000 0.474 95 K N 0.412 120.789 120.400 -0.038 0.000 3.096 95 K HA -0.276 3.958 4.320 -0.142 0.000 0.266 95 K C -2.082 174.460 176.600 -0.098 0.000 1.043 95 K CA 0.673 56.882 56.287 -0.130 0.000 0.758 95 K CB -2.062 30.312 32.500 -0.209 0.000 1.260 95 K HN 0.241 8.472 8.250 -0.031 0.000 0.481 96 A N -3.144 119.703 122.820 0.044 0.000 2.303 96 A HA -0.039 4.608 4.320 0.436 -0.066 0.317 96 A C -0.866 176.822 177.584 0.172 0.000 1.149 96 A CA -0.320 51.846 52.037 0.214 0.000 0.822 96 A CB 1.734 20.837 19.000 0.171 0.000 1.131 96 A HN -0.435 7.725 8.150 0.017 0.000 0.493 97 M N 2.771 122.549 119.600 0.297 0.000 2.085 97 M HA 0.239 4.704 4.480 -0.025 0.000 0.309 97 M C -1.502 174.797 176.300 -0.002 0.000 0.947 97 M CA -0.423 54.917 55.300 0.066 0.000 0.918 97 M CB 1.448 34.020 32.600 -0.046 0.000 1.504 97 M HN 0.365 8.962 8.290 0.512 0.000 0.420 98 E N 2.855 123.020 120.200 -0.059 0.000 2.256 98 E HA 0.361 4.621 4.350 -0.149 0.000 0.267 98 E C -1.024 175.508 176.600 -0.113 0.000 0.892 98 E CA -1.067 55.273 56.400 -0.101 0.000 0.775 98 E CB 2.023 31.680 29.700 -0.072 0.000 1.207 98 E HN 0.276 8.599 8.360 -0.061 0.000 0.420 99 S N 0.323 115.920 115.700 -0.170 0.000 2.536 99 S HA 0.211 4.638 4.470 -0.072 0.000 0.287 99 S C 0.159 174.680 174.600 -0.132 0.000 1.101 99 S CA -1.013 57.114 58.200 -0.122 0.000 0.950 99 S CB 1.682 64.826 63.200 -0.094 0.000 1.056 99 S HN 0.436 8.585 8.310 -0.267 0.000 0.481 100 Q N 5.294 125.049 119.800 -0.075 0.000 2.620 100 Q HA 0.038 4.328 4.340 -0.083 0.000 0.333 100 Q C -1.072 174.895 176.000 -0.055 0.000 1.017 100 Q CA -0.491 55.272 55.803 -0.067 0.000 0.962 100 Q CB -0.222 28.486 28.738 -0.049 0.000 1.297 100 Q HN 0.406 8.645 8.270 -0.052 0.000 0.419 101 R N -1.164 119.305 120.500 -0.052 0.000 2.584 101 R HA 0.182 4.490 4.340 -0.054 0.000 0.276 101 R C -2.003 174.312 176.300 0.024 0.000 1.046 101 R CA -1.155 54.931 56.100 -0.023 0.000 0.906 101 R CB 2.923 33.227 30.300 0.007 0.000 1.215 101 R HN -0.703 7.415 8.270 -0.087 0.100 0.449 102 A N 3.313 126.127 122.820 -0.010 0.000 2.305 102 A HA 0.152 4.541 4.320 0.115 0.000 0.322 102 A C -1.235 176.352 177.584 0.004 0.000 1.187 102 A CA -0.649 51.422 52.037 0.056 0.000 0.825 102 A CB 1.590 20.603 19.000 0.022 0.000 1.164 102 A HN 0.188 8.299 8.150 -0.065 0.000 0.498 103 Y N 1.163 121.303 120.300 -0.267 0.000 2.534 103 Y HA 0.172 4.422 4.550 -0.501 0.000 0.329 103 Y C -0.919 174.681 175.900 -0.500 0.000 1.154 103 Y CA -2.284 55.477 58.100 -0.565 0.000 1.192 103 Y CB 3.097 40.926 38.460 -1.053 0.000 1.275 103 Y HN -0.247 8.195 8.280 0.271 0.000 0.491 104 R N 0.939 121.222 120.500 -0.361 0.000 2.248 104 R HA -0.034 4.306 4.340 0.001 0.000 0.328 104 R C -1.646 174.618 176.300 -0.061 0.000 1.067 104 R CA 0.137 56.169 56.100 -0.114 0.000 0.924 104 R CB 0.095 30.375 30.300 -0.032 0.000 1.013 104 R HN 0.359 8.338 8.270 -0.484 0.000 0.454 105 F N 5.843 125.955 119.950 0.270 0.000 2.443 105 F HA 0.197 4.985 4.527 0.434 0.000 0.335 105 F C -1.615 174.294 175.800 0.182 0.000 1.104 105 F CA -0.667 57.527 58.000 0.323 0.000 1.013 105 F CB 2.878 42.125 39.000 0.412 0.000 1.136 105 F HN 0.766 9.172 8.300 0.353 0.106 0.470 106 V N -3.331 116.792 119.914 0.348 0.000 2.971 106 V HA 0.353 4.547 4.120 0.122 0.000 0.309 106 V C -1.815 174.336 176.094 0.094 0.000 1.130 106 V CA -3.040 59.359 62.300 0.165 0.000 0.964 106 V CB 3.850 35.751 31.823 0.129 0.000 1.029 106 V HN 0.138 8.586 8.190 0.430 0.000 0.427 107 Q N 6.155 125.963 119.800 0.013 0.000 2.604 107 Q HA -0.430 4.048 4.340 -0.065 -0.176 0.307 107 Q C 0.396 176.393 176.000 -0.005 0.000 1.208 107 Q CA 1.922 57.708 55.803 -0.028 0.000 1.059 107 Q CB -0.569 28.142 28.738 -0.046 0.000 1.127 107 Q HN 0.335 8.608 8.270 0.004 0.000 0.425 108 G N 2.729 111.532 108.800 0.003 0.000 2.143 108 G HA2 -0.357 3.594 3.960 -0.014 0.000 0.175 108 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.175 108 G C -1.390 173.518 174.900 0.013 0.000 1.004 108 G CA -0.476 44.623 45.100 -0.002 0.000 0.671 108 G HN -0.012 8.280 8.290 0.003 0.000 0.512 109 K N 1.388 121.840 120.400 0.087 0.000 2.159 109 K HA 0.277 4.580 4.320 -0.028 0.000 0.266 109 K C -1.809 174.867 176.600 0.126 0.000 0.975 109 K CA -2.414 53.934 56.287 0.102 0.000 0.865 109 K CB 1.679 34.352 32.500 0.287 0.000 1.087 109 K HN -0.031 8.292 8.250 0.122 0.000 0.446 110 D N 2.755 123.069 120.400 -0.144 0.000 2.502 110 D HA 0.284 5.186 4.640 0.154 -0.170 0.249 110 D C -1.488 174.616 176.300 -0.325 0.000 1.092 110 D CA -1.012 52.929 54.000 -0.099 0.000 0.839 110 D CB 1.399 42.086 40.800 -0.188 0.000 1.264 110 D HN 0.112 8.278 8.370 -0.341 0.000 0.511 111 W N 2.295 123.715 121.300 0.200 0.000 2.957 111 W HA 0.200 4.908 4.660 0.080 0.000 0.336 111 W C -1.415 174.985 176.519 -0.197 0.000 1.087 111 W CA -0.231 57.126 57.345 0.020 0.000 1.235 111 W CB 3.345 32.687 29.460 -0.196 0.000 1.399 111 W HN 0.088 8.528 8.180 0.434 0.000 0.480 112 G N 1.056 109.882 108.800 0.043 0.000 2.485 112 G HA2 0.418 3.861 3.960 -0.862 0.000 0.182 112 G HA3 0.418 4.033 3.960 -0.802 -0.136 0.182 112 G C -2.046 172.281 174.900 -0.955 0.000 1.172 112 G CA 0.047 44.741 45.100 -0.677 0.000 0.996 112 G HN -0.164 8.321 8.290 0.324 0.000 0.496 113 F N -1.432 118.197 119.950 -0.536 0.000 2.588 113 F HA 0.332 4.886 4.527 0.045 0.000 0.314 113 F C -0.526 175.134 175.800 -0.232 0.000 1.069 113 F CA -1.286 56.612 58.000 -0.170 0.000 0.931 113 F CB 3.130 42.171 39.000 0.069 0.000 1.260 113 F HN -0.297 7.431 8.300 -0.954 0.000 0.465 114 K N 1.121 121.705 120.400 0.306 0.000 2.021 114 K HA -0.216 4.379 4.320 0.457 0.000 0.205 114 K C 0.084 176.828 176.600 0.239 0.000 1.047 114 K CA 2.225 58.706 56.287 0.324 0.000 0.943 114 K CB 0.774 33.438 32.500 0.273 0.000 0.725 114 K HN 0.290 8.754 8.250 0.356 0.000 0.439 115 K N -0.831 119.660 120.400 0.152 0.000 2.300 115 K HA 0.029 4.430 4.320 0.135 0.000 0.264 115 K C -0.771 175.900 176.600 0.118 0.000 1.083 115 K CA -0.349 55.956 56.287 0.030 0.000 0.958 115 K CB -0.444 31.840 32.500 -0.359 0.000 1.318 115 K HN -0.470 7.869 8.250 0.149 0.000 0.448 116 F N 7.380 127.371 119.950 0.067 0.000 2.220 116 F HA -0.072 4.466 4.527 0.019 0.000 0.290 116 F C -0.327 175.501 175.800 0.047 0.000 1.080 116 F CA 0.122 58.159 58.000 0.061 0.000 1.318 116 F CB 1.936 40.997 39.000 0.102 0.000 1.063 116 F HN 0.480 9.004 8.300 0.373 0.000 0.498 117 I N -4.351 116.195 120.570 -0.040 0.000 2.908 117 I HA 0.115 4.189 4.170 -0.160 0.000 0.300 117 I C -2.271 173.951 176.117 0.175 0.000 1.385 117 I CA -1.734 59.495 61.300 -0.119 0.000 1.004 117 I CB 3.110 40.883 38.000 -0.377 0.000 1.309 117 I HN -0.823 7.520 8.210 0.222 0.000 0.449 118 R N 4.955 125.551 120.500 0.160 0.000 2.351 118 R HA 0.062 4.380 4.340 -0.037 0.000 0.318 118 R C 1.402 177.762 176.300 0.101 0.000 1.055 118 R CA 1.053 57.198 56.100 0.074 0.000 0.968 118 R CB 0.063 30.363 30.300 0.000 0.000 0.974 118 R HN 0.443 8.738 8.270 0.042 0.000 0.439 119 R N 6.752 127.298 120.500 0.076 0.000 2.117 119 R HA -0.450 4.012 4.340 0.204 0.000 0.243 119 R C 0.979 177.350 176.300 0.118 0.000 1.143 119 R CA 4.082 60.269 56.100 0.145 0.000 0.968 119 R CB -0.195 30.191 30.300 0.142 0.000 0.863 119 R HN -0.019 8.263 8.270 0.020 0.000 0.444 120 D N -2.943 117.493 120.400 0.061 0.000 2.264 120 D HA -0.230 4.436 4.640 0.043 0.000 0.208 120 D C 1.591 177.946 176.300 0.091 0.000 0.966 120 D CA 2.896 56.928 54.000 0.054 0.000 0.864 120 D CB -0.070 40.740 40.800 0.016 0.000 0.933 120 D HN 0.052 8.411 8.370 0.005 0.014 0.499 121 F N -0.664 119.269 119.950 -0.030 0.000 2.187 121 F HA -0.226 4.282 4.527 -0.031 0.000 0.295 121 F C 0.543 176.322 175.800 -0.035 0.000 1.091 121 F CA 2.890 60.870 58.000 -0.034 0.000 1.308 121 F CB 0.558 39.532 39.000 -0.043 0.000 1.030 121 F HN -0.411 7.846 8.300 0.234 0.183 0.487 122 L N -2.595 118.669 121.223 0.067 0.000 1.970 122 L HA -0.423 3.867 4.340 -0.082 0.000 0.212 122 L C 2.052 178.880 176.870 -0.071 0.000 1.071 122 L CA 3.162 57.977 54.840 -0.040 0.000 0.751 122 L CB -0.397 41.634 42.059 -0.047 0.000 0.889 122 L HN -0.760 7.568 8.230 0.163 0.000 0.432 123 L N -6.321 114.906 121.223 0.006 0.000 2.349 123 L HA -0.305 4.054 4.340 0.032 0.000 0.220 123 L C 0.039 176.875 176.870 -0.056 0.000 1.130 123 L CA 1.081 55.928 54.840 0.012 0.000 0.791 123 L CB -0.544 41.547 42.059 0.054 0.000 0.918 123 L HN -0.944 7.321 8.230 0.059 0.000 0.444 124 D N -1.952 118.371 120.400 -0.129 0.000 2.472 124 D HA -0.138 4.430 4.640 -0.119 0.000 0.237 124 D C 1.116 177.304 176.300 -0.187 0.000 1.141 124 D CA 0.226 54.115 54.000 -0.185 0.000 0.875 124 D CB 1.204 41.802 40.800 -0.336 0.000 1.192 124 D HN -0.884 7.223 8.370 -0.137 0.181 0.450 125 E N 4.247 124.365 120.200 -0.137 0.000 2.122 125 E HA -0.258 4.030 4.350 -0.103 0.000 0.190 125 E C 0.612 177.132 176.600 -0.134 0.000 0.977 125 E CA 1.815 58.148 56.400 -0.111 0.000 0.820 125 E CB -0.045 29.613 29.700 -0.070 0.000 0.770 125 E HN 0.430 8.721 8.360 -0.115 0.000 0.462 126 A N -0.188 122.540 122.820 -0.153 0.000 1.927 126 A HA -0.300 3.962 4.320 -0.097 0.000 0.220 126 A C 1.852 179.332 177.584 -0.173 0.000 1.185 126 A CA 2.649 54.600 52.037 -0.143 0.000 0.639 126 A CB -0.693 18.223 19.000 -0.140 0.000 0.820 126 A HN -0.324 7.896 8.150 -0.152 -0.161 0.451 127 N N -4.257 114.268 118.700 -0.291 0.000 2.251 127 N HA -0.078 4.554 4.740 -0.180 0.000 0.181 127 N C 1.113 176.522 175.510 -0.168 0.000 1.019 127 N CA 0.374 53.261 53.050 -0.273 0.000 0.862 127 N CB 0.580 38.751 38.487 -0.527 0.000 0.992 127 N HN -0.147 7.998 8.380 -0.379 0.008 0.429 128 G N -0.419 108.280 108.800 -0.167 0.000 2.176 128 G HA2 -0.366 3.534 3.960 -0.100 0.000 0.252 128 G HA3 -0.366 3.542 3.960 -0.088 0.000 0.252 128 G C 0.304 175.145 174.900 -0.098 0.000 1.024 128 G CA 0.953 45.988 45.100 -0.109 0.000 0.755 128 G HN -0.509 7.596 8.290 -0.208 0.061 0.507 129 L N -2.267 118.883 121.223 -0.121 0.000 2.265 129 L HA -0.298 3.993 4.340 -0.081 0.000 0.215 129 L C -1.088 175.724 176.870 -0.097 0.000 1.117 129 L CA 1.615 56.394 54.840 -0.101 0.000 0.782 129 L CB -0.121 41.874 42.059 -0.107 0.000 0.914 129 L HN -0.183 7.926 8.230 -0.165 0.023 0.441 130 L N -7.532 113.640 121.223 -0.084 0.000 2.462 130 L HA 0.614 4.913 4.340 -0.068 0.000 0.255 130 L C -1.060 175.787 176.870 -0.038 0.000 1.076 130 L CA -2.824 51.980 54.840 -0.059 0.000 0.920 130 L CB 0.078 42.115 42.059 -0.037 0.000 1.214 130 L HN -0.550 7.586 8.230 -0.088 0.042 0.472 131 P HA -0.027 4.374 4.420 -0.031 0.000 0.221 131 P C -0.610 176.678 177.300 -0.020 0.000 1.150 131 P CA 1.847 64.929 63.100 -0.030 0.000 0.800 131 P CB 0.231 31.912 31.700 -0.032 0.000 0.787 132 D N -2.511 117.877 120.400 -0.021 0.000 2.673 132 D HA 0.174 4.805 4.640 -0.015 0.000 0.278 132 D C -1.588 174.700 176.300 -0.021 0.000 1.393 132 D CA -0.589 53.398 54.000 -0.021 0.000 0.805 132 D CB 0.803 41.586 40.800 -0.028 0.000 1.110 132 D HN -0.101 8.221 8.370 -0.026 0.032 0.476 133 D N -3.094 117.309 120.400 0.006 0.000 2.907 133 D HA -0.379 4.314 4.640 0.088 0.000 0.226 133 D C -1.914 174.407 176.300 0.035 0.000 1.141 133 D CA 1.538 55.566 54.000 0.047 0.000 0.779 133 D CB -1.215 39.610 40.800 0.041 0.000 1.095 133 D HN -0.471 7.798 8.370 0.005 0.104 0.430 134 K N -2.771 117.622 120.400 -0.010 0.000 2.307 134 K HA 0.440 5.003 4.320 -0.013 -0.250 0.263 134 K C -0.901 175.635 176.600 -0.107 0.000 0.973 134 K CA -1.814 54.450 56.287 -0.039 0.000 0.846 134 K CB 1.916 34.390 32.500 -0.045 0.000 1.100 134 K HN -0.573 7.643 8.250 -0.023 0.020 0.438 135 L N 7.284 128.403 121.223 -0.173 0.000 2.282 135 L HA 0.323 4.460 4.340 -0.338 0.000 0.287 135 L C -1.198 175.460 176.870 -0.353 0.000 1.075 135 L CA -1.265 53.361 54.840 -0.356 0.000 0.839 135 L CB -0.027 41.649 42.059 -0.637 0.000 1.219 135 L HN 0.533 8.599 8.230 -0.102 0.103 0.434 136 T N 10.813 125.227 114.554 -0.233 0.000 2.794 136 T HA 0.137 4.571 4.350 -0.221 -0.217 0.304 136 T C -1.388 173.237 174.700 -0.124 0.000 0.973 136 T CA 0.618 62.615 62.100 -0.171 0.000 0.972 136 T CB 0.081 68.905 68.868 -0.072 0.000 0.952 136 T HN 0.278 8.404 8.240 -0.191 0.000 0.509 137 L N 7.939 129.056 121.223 -0.177 0.000 2.262 137 L HA 0.462 4.984 4.340 0.030 -0.165 0.288 137 L C -1.220 175.668 176.870 0.029 0.000 1.035 137 L CA -1.248 53.559 54.840 -0.054 0.000 0.820 137 L CB 1.631 43.607 42.059 -0.138 0.000 1.204 137 L HN 0.451 8.499 8.230 -0.303 0.000 0.424 138 F N 7.729 127.674 119.950 -0.008 0.000 2.375 138 F HA 0.177 4.666 4.527 -0.064 0.000 0.362 138 F C -1.131 174.721 175.800 0.087 0.000 1.129 138 F CA -0.579 57.423 58.000 0.003 0.000 1.154 138 F CB 0.940 39.948 39.000 0.013 0.000 1.205 138 F HN -0.038 8.429 8.300 0.278 0.000 0.513 139 C N 8.482 127.691 119.300 -0.152 0.000 2.366 139 C HA 0.791 5.657 4.460 0.253 -0.254 0.345 139 C C -1.665 173.287 174.990 -0.064 0.000 1.209 139 C CA -3.292 55.770 59.018 0.073 0.000 2.050 139 C CB 3.328 31.199 27.740 0.218 0.000 2.359 139 C HN -0.106 7.891 8.230 -0.387 0.000 0.527 140 E N 5.700 125.925 120.200 0.042 0.000 2.265 140 E HA 0.430 4.873 4.350 -0.092 -0.149 0.262 140 E C -1.569 174.926 176.600 -0.174 0.000 0.889 140 E CA -1.060 55.310 56.400 -0.051 0.000 0.789 140 E CB 2.880 32.604 29.700 0.040 0.000 1.221 140 E HN -0.135 8.290 8.360 0.108 0.000 0.414 141 V N 6.101 125.749 119.914 -0.444 0.000 2.513 141 V HA 0.726 4.826 4.120 -0.454 -0.252 0.299 141 V C -1.056 174.541 176.094 -0.829 0.000 1.035 141 V CA -1.786 60.083 62.300 -0.719 0.000 0.889 141 V CB 2.576 33.697 31.823 -1.170 0.000 0.988 141 V HN 0.277 8.164 8.190 -0.505 0.000 0.440 142 S N 6.898 122.291 115.700 -0.512 0.000 2.733 142 S HA 0.394 4.777 4.470 -0.382 -0.142 0.307 142 S C -0.767 173.710 174.600 -0.205 0.000 1.127 142 S CA -0.753 57.248 58.200 -0.332 0.000 1.097 142 S CB 1.130 64.218 63.200 -0.187 0.000 1.003 142 S HN 0.441 8.508 8.310 -0.406 0.000 0.477 143 V N 8.414 128.250 119.914 -0.130 0.000 2.455 143 V HA -0.002 4.282 4.120 0.053 -0.132 0.273 143 V C -0.372 175.755 176.094 0.055 0.000 1.045 143 V CA 0.116 62.439 62.300 0.037 0.000 0.976 143 V CB 0.572 32.505 31.823 0.184 0.000 0.993 143 V HN 0.802 8.899 8.190 -0.154 0.000 0.475 144 V N 6.038 125.991 119.914 0.066 0.000 2.485 144 V HA -0.151 3.988 4.120 0.031 0.000 0.287 144 V C -1.240 174.891 176.094 0.062 0.000 1.022 144 V CA 0.111 62.442 62.300 0.051 0.000 1.067 144 V CB -0.795 31.055 31.823 0.046 0.000 0.967 144 V HN -0.422 7.820 8.190 0.087 0.000 0.479 145 Q N 5.431 125.261 119.800 0.049 0.000 2.496 145 Q HA 0.233 4.607 4.340 0.056 0.000 0.286 145 Q C -1.251 174.770 176.000 0.035 0.000 1.103 145 Q CA -1.690 54.143 55.803 0.049 0.000 0.813 145 Q CB 3.609 32.380 28.738 0.055 0.000 1.444 145 Q HN -0.399 7.894 8.270 0.038 0.000 0.443 146 D N 0.804 121.224 120.400 0.033 0.000 2.434 146 D HA 0.225 4.877 4.640 0.021 0.000 0.275 146 D C -0.560 175.753 176.300 0.022 0.000 1.172 146 D CA -0.840 53.174 54.000 0.024 0.000 0.916 146 D CB -0.664 40.149 40.800 0.022 0.000 1.041 146 D HN 0.183 8.575 8.370 0.037 0.000 0.501 147 S N -2.550 113.163 115.700 0.022 0.000 3.405 147 S HA -0.469 4.014 4.470 0.021 0.000 0.378 147 S C -0.577 174.036 174.600 0.021 0.000 1.012 147 S CA 0.796 59.008 58.200 0.020 0.000 1.144 147 S CB -1.210 61.999 63.200 0.016 0.000 0.903 147 S HN 0.273 8.673 8.310 0.022 -0.077 0.470 148 V N -4.418 115.512 119.914 0.026 0.000 2.406 148 V HA 0.050 4.183 4.120 0.022 0.000 0.272 148 V C -1.167 174.943 176.094 0.027 0.000 1.043 148 V CA -0.605 61.711 62.300 0.026 0.000 0.915 148 V CB 0.656 32.497 31.823 0.030 0.000 0.988 148 V HN -0.646 7.541 8.190 0.030 0.021 0.466 149 N N 6.876 125.589 118.700 0.022 0.000 2.623 149 N HA 0.217 4.972 4.740 0.025 0.000 0.256 149 N C -0.793 174.728 175.510 0.018 0.000 1.045 149 N CA -0.613 52.450 53.050 0.022 0.000 0.863 149 N CB 1.237 39.736 38.487 0.019 0.000 1.182 149 N HN 0.282 8.674 8.380 0.020 0.000 0.523 150 I N 3.371 123.952 120.570 0.018 0.000 2.396 150 I HA 0.027 4.204 4.170 0.013 0.000 0.289 150 I C -0.024 176.100 176.117 0.012 0.000 1.056 150 I CA 0.052 61.361 61.300 0.014 0.000 1.365 150 I CB 0.097 38.105 38.000 0.013 0.000 1.407 150 I HN 0.123 8.346 8.210 0.022 0.000 0.509 151 S N 5.340 121.045 115.700 0.009 0.000 2.607 151 S HA 0.273 4.748 4.470 0.008 0.000 0.303 151 S C -0.157 174.447 174.600 0.005 0.000 1.086 151 S CA -0.688 57.517 58.200 0.008 0.000 0.995 151 S CB 1.716 64.921 63.200 0.008 0.000 1.084 151 S HN 0.176 8.492 8.310 0.009 0.000 0.507 152 G N 1.576 110.378 108.800 0.004 0.000 2.754 152 G HA2 0.048 4.009 3.960 0.002 0.000 0.210 152 G HA3 0.048 4.008 3.960 0.001 0.000 0.210 152 G C -1.416 173.485 174.900 0.002 0.000 2.092 152 G CA 0.260 45.361 45.100 0.002 0.000 0.766 152 G HN -0.110 8.183 8.290 0.005 0.000 0.745 153 Q N -0.300 119.501 119.800 0.002 0.000 2.475 153 Q HA -0.260 4.081 4.340 0.002 0.000 0.280 153 Q C -1.015 174.986 176.000 0.001 0.000 1.234 153 Q CA 0.106 55.910 55.803 0.002 0.000 0.873 153 Q CB -0.944 27.796 28.738 0.003 0.000 1.256 153 Q HN 0.092 8.363 8.270 0.002 0.000 0.475 154 S N -1.013 114.687 115.700 0.001 0.000 2.645 154 S HA 0.116 4.586 4.470 0.001 0.000 0.266 154 S C 0.669 175.268 174.600 -0.000 0.000 1.258 154 S CA -0.477 57.723 58.200 0.000 0.000 0.990 154 S CB 0.741 63.941 63.200 -0.001 0.000 0.967 154 S HN -0.488 7.810 8.310 0.000 0.012 0.556 155 G N 0.872 109.672 108.800 -0.000 0.000 2.554 155 G HA2 0.096 4.056 3.960 -0.000 0.000 0.238 155 G HA3 0.096 4.056 3.960 -0.000 0.000 0.238 155 G C -0.999 173.900 174.900 -0.001 0.000 1.259 155 G CA -1.073 44.027 45.100 -0.000 0.000 0.843 155 G HN 0.159 8.449 8.290 -0.000 0.000 0.582 156 P HA -0.069 4.350 4.420 -0.002 0.000 0.216 156 P C -0.568 176.730 177.300 -0.002 0.000 1.153 156 P CA 0.108 63.207 63.100 -0.001 0.000 0.844 156 P CB 0.372 32.071 31.700 -0.001 0.000 0.787 157 S N -0.581 115.118 115.700 -0.002 0.000 3.549 157 S HA -0.112 4.357 4.470 -0.002 0.000 0.366 157 S C -0.137 174.461 174.600 -0.002 0.000 1.012 157 S CA 0.627 58.826 58.200 -0.002 0.000 1.141 157 S CB -0.352 62.847 63.200 -0.002 0.000 0.910 157 S HN 0.111 8.420 8.310 -0.001 0.000 0.471 158 S N -0.577 115.121 115.700 -0.002 0.000 2.730 158 S HA 0.183 4.652 4.470 -0.003 0.000 0.284 158 S C -0.084 174.515 174.600 -0.002 0.000 1.153 158 S CA 0.106 58.304 58.200 -0.002 0.000 0.995 158 S CB 2.420 65.619 63.200 -0.002 0.000 1.058 158 S HN -0.318 7.981 8.310 -0.002 0.010 0.552 159 G N 0.000 108.799 108.800 -0.002 0.000 5.446 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 159 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 159 G HN 0.000 8.289 8.290 -0.002 0.000 0.925