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 2dlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPE EAVKWGESFD KLLSHRDGLE AFTRFLKTEF SEENIEFWIA DATA SEQUENCE CEDFKKSKGP QQIHLKAKAI YEKFIQTDAP KEVNLDFHTK EVITNSITQP DATA SEQUENCE TLHSFDAAQS RVYQLMEQDS YTRFLKSDIY LDLMSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 3.044 118.745 115.700 0.002 0.000 2.371 2 S HA -0.079 4.393 4.470 0.003 0.000 0.224 2 S C 1.847 176.451 174.600 0.006 0.000 1.029 2 S CA 1.283 59.484 58.200 0.003 0.000 0.978 2 S CB 0.393 63.595 63.200 0.002 0.000 0.833 2 S HN 0.201 8.512 8.310 0.001 0.000 0.466 3 S N 1.557 117.261 115.700 0.006 0.000 2.354 3 S HA -0.075 4.400 4.470 0.007 0.000 0.219 3 S C 0.769 175.375 174.600 0.010 0.000 1.035 3 S CA 1.339 59.544 58.200 0.007 0.000 1.037 3 S CB 0.468 63.671 63.200 0.006 0.000 0.956 3 S HN -0.273 8.040 8.310 0.004 0.000 0.428 4 G N -1.209 107.596 108.800 0.010 0.000 2.417 4 G HA2 0.227 4.196 3.960 0.015 0.000 0.320 4 G HA3 0.227 4.195 3.960 0.012 0.000 0.320 4 G C -2.411 172.497 174.900 0.014 0.000 1.204 4 G CA -0.489 44.618 45.100 0.013 0.000 0.923 4 G HN -0.299 7.996 8.290 0.008 0.000 0.466 5 S N 1.476 117.188 115.700 0.019 0.000 2.652 5 S HA 0.168 4.648 4.470 0.016 0.000 0.273 5 S C -0.968 173.652 174.600 0.033 0.000 1.172 5 S CA -0.200 58.012 58.200 0.020 0.000 1.009 5 S CB 1.190 64.399 63.200 0.015 0.000 1.094 5 S HN 0.102 8.425 8.310 0.022 0.000 0.471 6 S N 6.154 121.875 115.700 0.036 0.000 2.526 6 S HA 0.260 4.771 4.470 0.069 0.000 0.293 6 S C 0.027 174.662 174.600 0.059 0.000 1.092 6 S CA -0.046 58.188 58.200 0.056 0.000 0.980 6 S CB 1.590 64.822 63.200 0.053 0.000 1.048 6 S HN 0.173 8.500 8.310 0.027 0.000 0.483 7 G N 5.269 114.125 108.800 0.093 0.000 2.684 7 G HA2 -0.178 3.874 3.960 0.153 0.000 0.229 7 G HA3 -0.178 3.830 3.960 0.080 0.000 0.229 7 G C -0.779 174.124 174.900 0.005 0.000 0.927 7 G CA 0.158 45.310 45.100 0.087 0.000 1.147 7 G HN 0.418 8.783 8.290 0.125 0.000 0.402 8 S N 3.573 119.245 115.700 -0.046 0.000 2.462 8 S HA 0.352 4.767 4.470 -0.091 0.000 0.294 8 S C 0.010 174.458 174.600 -0.253 0.000 1.144 8 S CA -2.105 56.018 58.200 -0.128 0.000 1.088 8 S CB 1.598 64.724 63.200 -0.124 0.000 1.009 8 S HN -0.121 8.182 8.310 -0.011 0.000 0.484 9 P HA 0.005 4.322 4.420 -0.297 -0.075 0.226 9 P C 1.116 178.240 177.300 -0.294 0.000 1.153 9 P CA 1.347 64.296 63.100 -0.252 0.000 0.777 9 P CB 0.376 31.978 31.700 -0.164 0.000 0.794 10 E N -1.289 118.749 120.200 -0.270 0.000 2.107 10 E HA -0.247 3.979 4.350 -0.207 0.000 0.191 10 E C 2.068 178.438 176.600 -0.382 0.000 0.982 10 E CA 3.147 59.394 56.400 -0.256 0.000 0.809 10 E CB -0.217 29.372 29.700 -0.186 0.000 0.756 10 E HN 0.498 8.670 8.360 -0.232 0.049 0.459 11 E N -1.228 118.624 120.200 -0.580 0.000 2.107 11 E HA -0.225 3.726 4.350 -0.666 0.000 0.191 11 E C 2.005 177.731 176.600 -1.457 0.000 0.982 11 E CA 2.313 58.143 56.400 -0.951 0.000 0.809 11 E CB -0.262 28.790 29.700 -1.079 0.000 0.756 11 E HN -0.771 7.276 8.360 -0.522 0.000 0.459 12 A N 0.301 122.341 122.820 -1.300 0.000 1.849 12 A HA -0.259 3.504 4.320 -0.928 0.000 0.217 12 A C 1.959 179.386 177.584 -0.262 0.000 1.202 12 A CA 3.154 54.686 52.037 -0.842 0.000 0.629 12 A CB -0.920 17.707 19.000 -0.621 0.000 0.834 12 A HN -0.718 6.813 8.150 -1.032 0.000 0.447 13 V N -2.111 117.667 119.914 -0.226 0.000 2.363 13 V HA -0.465 3.675 4.120 0.034 0.000 0.254 13 V C 1.320 177.416 176.094 0.002 0.000 1.074 13 V CA 3.391 65.657 62.300 -0.057 0.000 1.069 13 V CB 0.047 31.817 31.823 -0.088 0.000 0.659 13 V HN -0.738 7.267 8.190 -0.309 0.000 0.455 14 K N -1.838 118.507 120.400 -0.092 0.000 2.062 14 K HA -0.237 4.098 4.320 0.025 0.000 0.205 14 K C 2.742 179.443 176.600 0.169 0.000 1.051 14 K CA 2.929 59.212 56.287 -0.007 0.000 0.941 14 K CB -0.331 32.116 32.500 -0.088 0.000 0.719 14 K HN -0.920 7.080 8.250 -0.243 0.104 0.440 15 W N 0.222 121.577 121.300 0.090 0.000 2.308 15 W HA -0.248 4.454 4.660 0.070 0.000 0.301 15 W C 2.757 179.397 176.519 0.201 0.000 1.220 15 W CA 2.198 59.628 57.345 0.141 0.000 1.240 15 W CB -1.303 28.300 29.460 0.239 0.000 1.142 15 W HN 0.678 8.619 8.180 -0.078 0.192 0.521 16 G N -2.408 106.683 108.800 0.485 0.000 2.450 16 G HA2 -0.421 3.869 3.960 0.551 0.000 0.220 16 G HA3 -0.421 3.731 3.960 0.320 0.000 0.220 16 G C 0.992 176.076 174.900 0.308 0.000 1.130 16 G CA 1.317 46.664 45.100 0.412 0.000 0.760 16 G HN -0.469 8.084 8.290 0.459 0.013 0.557 17 E N 0.311 120.640 120.200 0.215 0.000 2.136 17 E HA -0.330 4.096 4.350 0.126 0.000 0.208 17 E C 0.457 177.137 176.600 0.133 0.000 1.035 17 E CA 2.291 58.778 56.400 0.145 0.000 0.838 17 E CB 0.190 29.958 29.700 0.113 0.000 0.748 17 E HN 0.187 8.532 8.360 0.214 0.143 0.459 18 S N -5.705 110.058 115.700 0.106 0.000 2.567 18 S HA 0.050 4.534 4.470 0.024 0.000 0.270 18 S C -0.755 173.747 174.600 -0.164 0.000 1.152 18 S CA -0.968 57.237 58.200 0.009 0.000 0.835 18 S CB 1.985 65.208 63.200 0.039 0.000 1.115 18 S HN -0.766 7.620 8.310 0.132 0.002 0.459 19 F N 3.971 123.581 119.950 -0.567 0.000 2.095 19 F HA -0.343 3.455 4.527 -1.215 0.000 0.298 19 F C 1.059 176.636 175.800 -0.372 0.000 1.104 19 F CA 3.559 61.089 58.000 -0.784 0.000 1.232 19 F CB 0.517 39.062 39.000 -0.758 0.000 0.987 19 F HN 0.564 8.749 8.300 -0.192 0.000 0.475 20 D N -0.748 119.542 120.400 -0.183 0.000 2.106 20 D HA -0.371 4.110 4.640 -0.266 0.000 0.191 20 D C 2.065 178.239 176.300 -0.210 0.000 0.997 20 D CA 3.414 57.310 54.000 -0.173 0.000 0.834 20 D CB -0.791 40.018 40.800 0.016 0.000 0.956 20 D HN 0.435 8.825 8.370 0.032 0.000 0.448 21 K N -1.571 118.771 120.400 -0.098 0.000 2.077 21 K HA -0.341 3.999 4.320 0.033 0.000 0.213 21 K C 2.451 179.004 176.600 -0.079 0.000 1.051 21 K CA 3.163 59.450 56.287 0.000 0.000 0.929 21 K CB -0.910 31.657 32.500 0.111 0.000 0.715 21 K HN 0.214 8.429 8.250 -0.059 0.000 0.451 22 L N -1.016 120.041 121.223 -0.277 0.000 1.989 22 L HA -0.334 3.330 4.340 -1.127 0.000 0.211 22 L C 1.655 178.125 176.870 -0.666 0.000 1.071 22 L CA 3.000 57.443 54.840 -0.663 0.000 0.749 22 L CB -0.175 41.539 42.059 -0.576 0.000 0.890 22 L HN -0.815 7.262 8.230 -0.254 0.000 0.431 23 L N -3.494 117.336 121.223 -0.655 0.000 1.989 23 L HA -0.409 3.580 4.340 -0.585 0.000 0.211 23 L C 2.596 179.314 176.870 -0.253 0.000 1.071 23 L CA 2.718 57.225 54.840 -0.553 0.000 0.749 23 L CB -0.503 41.138 42.059 -0.697 0.000 0.890 23 L HN -0.618 7.149 8.230 -0.772 0.000 0.431 24 S N -3.746 111.866 115.700 -0.146 0.000 2.399 24 S HA -0.366 4.106 4.470 0.004 0.000 0.235 24 S C 0.127 174.755 174.600 0.046 0.000 1.063 24 S CA 2.386 60.581 58.200 -0.009 0.000 1.070 24 S CB 0.261 63.485 63.200 0.041 0.000 0.904 24 S HN -0.214 7.982 8.310 -0.190 0.000 0.456 25 H N -0.769 118.259 119.070 -0.071 0.000 2.487 25 H HA 0.125 4.717 4.556 0.059 0.000 0.333 25 H C 0.229 175.505 175.328 -0.087 0.000 1.114 25 H CA -0.465 55.592 56.048 0.013 0.000 1.310 25 H CB 1.894 31.813 29.762 0.261 0.000 1.462 25 H HN -0.701 7.586 8.280 0.028 0.010 0.516 26 R N 5.773 126.112 120.500 -0.269 0.000 2.070 26 R HA -0.374 3.887 4.340 -0.132 0.000 0.232 26 R C 1.264 177.512 176.300 -0.088 0.000 1.138 26 R CA 3.798 59.798 56.100 -0.167 0.000 0.936 26 R CB -0.318 29.883 30.300 -0.164 0.000 0.839 26 R HN 0.648 8.599 8.270 -0.531 0.000 0.429 27 D N -2.992 117.431 120.400 0.038 0.000 2.160 27 D HA -0.377 4.348 4.640 0.143 0.000 0.189 27 D C 2.309 178.622 176.300 0.022 0.000 1.003 27 D CA 3.471 57.602 54.000 0.217 0.000 0.846 27 D CB -0.842 40.296 40.800 0.563 0.000 0.949 27 D HN -0.103 8.231 8.370 -0.061 0.000 0.446 28 G N -1.012 107.507 108.800 -0.468 0.000 2.514 28 G HA2 -0.364 2.465 3.960 -1.886 0.000 0.217 28 G HA3 -0.364 2.050 3.960 -2.577 0.000 0.217 28 G C 1.189 175.710 174.900 -0.632 0.000 1.198 28 G CA 1.947 46.099 45.100 -1.579 0.000 0.780 28 G HN -0.457 7.842 8.290 0.014 0.000 0.565 29 L N 1.886 122.828 121.223 -0.467 0.000 1.971 29 L HA -0.443 3.707 4.340 -0.316 0.000 0.215 29 L C 1.805 178.592 176.870 -0.138 0.000 1.072 29 L CA 3.108 57.776 54.840 -0.287 0.000 0.758 29 L CB -0.386 41.520 42.059 -0.255 0.000 0.889 29 L HN -0.462 7.489 8.230 -0.464 0.000 0.433 30 E N -1.845 118.296 120.200 -0.099 0.000 2.055 30 E HA -0.550 3.770 4.350 -0.049 0.000 0.209 30 E C 2.392 178.987 176.600 -0.009 0.000 1.036 30 E CA 3.302 59.678 56.400 -0.040 0.000 0.849 30 E CB -0.567 29.132 29.700 -0.002 0.000 0.767 30 E HN 0.108 8.401 8.360 -0.112 0.000 0.461 31 A N -1.151 121.703 122.820 0.057 0.000 1.892 31 A HA -0.292 4.139 4.320 0.185 0.000 0.218 31 A C 2.071 179.751 177.584 0.160 0.000 1.188 31 A CA 3.043 55.195 52.037 0.191 0.000 0.631 31 A CB -0.814 18.402 19.000 0.361 0.000 0.822 31 A HN -0.173 8.005 8.150 0.046 0.000 0.447 32 F N -1.183 118.557 119.950 -0.351 0.000 2.095 32 F HA -0.384 3.011 4.527 -1.887 0.000 0.298 32 F C 1.595 177.227 175.800 -0.280 0.000 1.104 32 F CA 2.435 59.890 58.000 -0.908 0.000 1.232 32 F CB -0.322 38.081 39.000 -0.995 0.000 0.987 32 F HN -0.099 8.077 8.300 -0.082 0.075 0.475 33 T N 2.453 116.732 114.554 -0.458 0.000 2.684 33 T HA -0.443 3.463 4.350 -0.740 0.000 0.267 33 T C 1.960 176.497 174.700 -0.272 0.000 1.036 33 T CA 5.129 66.955 62.100 -0.457 0.000 1.148 33 T CB -0.513 68.217 68.868 -0.230 0.000 0.863 33 T HN 0.089 8.120 8.240 -0.227 0.073 0.436 34 R N 1.484 121.923 120.500 -0.102 0.000 2.112 34 R HA -0.432 3.871 4.340 -0.062 0.000 0.242 34 R C 2.021 178.325 176.300 0.006 0.000 1.137 34 R CA 3.584 59.671 56.100 -0.021 0.000 0.944 34 R CB -0.237 30.106 30.300 0.071 0.000 0.857 34 R HN -0.286 7.942 8.270 -0.070 0.000 0.435 35 F N -0.570 119.364 119.950 -0.028 0.000 2.120 35 F HA -0.284 4.278 4.527 0.059 0.000 0.300 35 F C 1.546 177.300 175.800 -0.076 0.000 1.095 35 F CA 2.679 60.698 58.000 0.032 0.000 1.249 35 F CB -0.375 38.772 39.000 0.246 0.000 0.995 35 F HN -0.676 7.783 8.300 0.264 0.000 0.480 36 L N -1.655 119.195 121.223 -0.621 0.000 2.056 36 L HA -0.474 3.280 4.340 -0.978 0.000 0.207 36 L C 2.255 178.862 176.870 -0.439 0.000 1.078 36 L CA 2.822 57.248 54.840 -0.691 0.000 0.749 36 L CB -0.647 41.075 42.059 -0.562 0.000 0.901 36 L HN -0.505 7.376 8.230 -0.428 0.092 0.433 37 K N -0.576 119.627 120.400 -0.328 0.000 2.059 37 K HA -0.386 4.167 4.320 -0.258 -0.388 0.212 37 K C 3.036 179.369 176.600 -0.445 0.000 1.050 37 K CA 3.490 59.600 56.287 -0.295 0.000 0.927 37 K CB -0.317 32.061 32.500 -0.203 0.000 0.714 37 K HN 0.530 8.531 8.250 -0.300 0.069 0.447 38 T N -2.327 112.010 114.554 -0.362 0.000 2.833 38 T HA -0.193 3.890 4.350 -0.444 0.000 0.269 38 T C 1.040 175.472 174.700 -0.446 0.000 1.054 38 T CA 3.232 65.109 62.100 -0.373 0.000 1.135 38 T CB -0.611 68.168 68.868 -0.148 0.000 0.869 38 T HN -0.208 7.869 8.240 -0.268 0.003 0.466 39 E N -0.528 119.452 120.200 -0.366 0.000 2.437 39 E HA 0.109 4.427 4.350 -0.052 0.000 0.189 39 E C -0.963 175.623 176.600 -0.024 0.000 1.054 39 E CA -0.940 55.349 56.400 -0.185 0.000 0.874 39 E CB -0.334 29.209 29.700 -0.262 0.000 1.011 39 E HN -0.590 7.393 8.360 -0.419 0.126 0.474 40 F N -5.700 114.178 119.950 -0.120 0.000 3.100 40 F HA -0.304 4.349 4.527 -0.077 -0.172 0.283 40 F C -0.486 175.258 175.800 -0.093 0.000 0.900 40 F CA 1.087 59.035 58.000 -0.087 0.000 1.010 40 F CB -3.003 35.963 39.000 -0.057 0.000 1.029 40 F HN -0.142 7.563 8.300 -0.629 0.218 0.637 41 S N -4.077 111.590 115.700 -0.053 0.000 2.526 41 S HA 0.250 4.723 4.470 0.005 0.000 0.220 41 S C 0.882 175.431 174.600 -0.084 0.000 1.017 41 S CA 1.068 59.228 58.200 -0.067 0.000 0.930 41 S CB 1.746 64.857 63.200 -0.148 0.000 0.856 41 S HN 0.004 8.077 8.310 -0.175 0.132 0.497 42 E N 1.261 121.380 120.200 -0.135 0.000 2.208 42 E HA -0.550 3.669 4.350 -0.219 0.000 0.202 42 E C 1.201 177.807 176.600 0.010 0.000 1.014 42 E CA 3.855 60.181 56.400 -0.123 0.000 0.819 42 E CB -1.161 28.469 29.700 -0.116 0.000 0.735 42 E HN -0.506 7.678 8.360 -0.168 0.075 0.469 43 E N 0.425 120.673 120.200 0.080 0.000 2.197 43 E HA -0.394 4.125 4.350 0.283 0.000 0.205 43 E C 2.070 178.821 176.600 0.251 0.000 1.029 43 E CA 2.577 59.102 56.400 0.209 0.000 0.828 43 E CB -1.014 28.788 29.700 0.170 0.000 0.737 43 E HN 0.190 8.554 8.360 0.054 0.028 0.464 44 N N -0.264 118.522 118.700 0.143 0.000 2.025 44 N HA -0.304 4.552 4.740 0.194 0.000 0.194 44 N C 2.231 177.842 175.510 0.169 0.000 1.044 44 N CA 2.746 55.890 53.050 0.156 0.000 0.851 44 N CB -0.607 37.947 38.487 0.111 0.000 1.036 44 N HN 0.337 8.643 8.380 0.084 0.124 0.422 45 I N 1.923 122.553 120.570 0.100 0.000 2.361 45 I HA -0.304 3.989 4.170 0.204 0.000 0.251 45 I C 1.403 177.594 176.117 0.124 0.000 1.133 45 I CA 1.663 63.030 61.300 0.112 0.000 1.413 45 I CB -0.236 37.737 38.000 -0.045 0.000 1.073 45 I HN -0.659 7.565 8.210 0.024 0.000 0.424 46 E N -0.257 120.006 120.200 0.105 0.000 2.085 46 E HA -0.436 3.990 4.350 0.126 0.000 0.194 46 E C 2.454 178.924 176.600 -0.217 0.000 0.994 46 E CA 3.519 59.995 56.400 0.127 0.000 0.801 46 E CB -0.536 29.416 29.700 0.419 0.000 0.743 46 E HN 0.116 8.442 8.360 0.120 0.106 0.453 47 F N 0.686 120.122 119.950 -0.857 0.000 2.113 47 F HA -0.301 2.816 4.527 -2.351 0.000 0.297 47 F C 1.274 176.783 175.800 -0.485 0.000 1.103 47 F CA 2.395 59.548 58.000 -1.411 0.000 1.248 47 F CB 0.003 38.296 39.000 -1.178 0.000 0.999 47 F HN -0.777 7.382 8.300 -0.223 0.007 0.475 48 W N -0.466 120.572 121.300 -0.438 0.000 2.325 48 W HA -0.508 3.863 4.660 -0.482 0.000 0.299 48 W C 1.483 177.800 176.519 -0.336 0.000 1.215 48 W CA 4.442 61.579 57.345 -0.346 0.000 1.244 48 W CB 0.022 29.460 29.460 -0.036 0.000 1.140 48 W HN -0.723 7.539 8.180 0.135 0.000 0.523 49 I N -1.780 118.903 120.570 0.189 0.000 2.094 49 I HA -0.691 3.597 4.170 0.196 0.000 0.234 49 I C 1.672 177.654 176.117 -0.224 0.000 1.063 49 I CA 3.916 65.273 61.300 0.096 0.000 1.328 49 I CB -0.352 37.752 38.000 0.173 0.000 1.058 49 I HN -0.363 7.971 8.210 0.225 0.011 0.400 50 A N -0.951 121.742 122.820 -0.212 0.000 2.023 50 A HA -0.456 3.809 4.320 -0.091 0.000 0.223 50 A C 1.835 179.220 177.584 -0.330 0.000 1.180 50 A CA 3.007 54.921 52.037 -0.205 0.000 0.659 50 A CB -1.232 17.687 19.000 -0.136 0.000 0.817 50 A HN -0.412 7.642 8.150 -0.160 0.000 0.466 51 C N -1.452 117.500 119.300 -0.580 0.000 2.548 51 C HA -0.445 3.693 4.460 -0.538 0.000 0.284 51 C C 1.643 176.401 174.990 -0.385 0.000 1.252 51 C CA 4.308 62.973 59.018 -0.589 0.000 1.725 51 C CB -0.937 26.295 27.740 -0.847 0.000 2.098 51 C HN -0.381 7.393 8.230 -0.687 0.044 0.471 52 E N -0.052 119.799 120.200 -0.582 0.000 2.208 52 E HA -0.368 3.721 4.350 -0.435 0.000 0.202 52 E C 1.823 178.273 176.600 -0.250 0.000 1.014 52 E CA 2.814 58.935 56.400 -0.464 0.000 0.819 52 E CB -1.148 28.199 29.700 -0.588 0.000 0.735 52 E HN -0.156 7.694 8.360 -0.849 0.000 0.469 53 D N -1.105 119.179 120.400 -0.193 0.000 2.183 53 D HA -0.169 4.403 4.640 -0.114 0.000 0.205 53 D C 2.184 178.433 176.300 -0.084 0.000 0.962 53 D CA 1.876 55.808 54.000 -0.112 0.000 0.849 53 D CB 0.195 40.952 40.800 -0.072 0.000 0.978 53 D HN -0.518 7.681 8.370 -0.234 0.030 0.488 54 F N 2.340 122.162 119.950 -0.212 0.000 2.120 54 F HA -0.365 4.089 4.527 -0.121 0.000 0.300 54 F C 1.555 177.281 175.800 -0.123 0.000 1.095 54 F CA 2.844 60.743 58.000 -0.168 0.000 1.249 54 F CB 0.069 38.918 39.000 -0.252 0.000 0.995 54 F HN -0.127 7.959 8.300 -0.009 0.209 0.480 55 K N -3.243 116.985 120.400 -0.287 0.000 2.147 55 K HA -0.327 3.648 4.320 -0.575 0.000 0.205 55 K C 0.856 177.254 176.600 -0.335 0.000 1.049 55 K CA 2.247 58.307 56.287 -0.379 0.000 0.936 55 K CB -0.356 32.014 32.500 -0.218 0.000 0.722 55 K HN -0.483 7.717 8.250 -0.070 0.008 0.446 56 K N -2.776 117.478 120.400 -0.244 0.000 2.569 56 K HA -0.018 4.203 4.320 -0.164 0.000 0.193 56 K C 0.040 176.533 176.600 -0.180 0.000 1.026 56 K CA -0.249 55.931 56.287 -0.178 0.000 1.093 56 K CB -0.637 31.788 32.500 -0.124 0.000 0.849 56 K HN -0.573 7.404 8.250 -0.213 0.145 0.509 57 S N 0.270 115.808 115.700 -0.271 0.000 2.593 57 S HA -0.095 4.287 4.470 -0.146 0.000 0.269 57 S C -0.881 173.621 174.600 -0.163 0.000 1.334 57 S CA 1.273 59.338 58.200 -0.224 0.000 1.015 57 S CB 0.856 63.851 63.200 -0.341 0.000 0.912 57 S HN -0.468 7.386 8.310 -0.396 0.219 0.541 58 K N 3.777 124.118 120.400 -0.098 0.000 2.413 58 K HA 0.143 4.418 4.320 -0.075 0.000 0.257 58 K C -0.375 176.202 176.600 -0.037 0.000 0.946 58 K CA -0.952 55.296 56.287 -0.065 0.000 0.823 58 K CB 1.246 33.719 32.500 -0.045 0.000 1.109 58 K HN 0.153 8.356 8.250 -0.078 0.000 0.427 59 G N 6.233 115.015 108.800 -0.030 0.000 2.829 59 G HA2 -0.262 3.698 3.960 0.001 0.000 0.628 59 G HA3 -0.262 3.700 3.960 0.004 0.000 0.628 59 G C -1.508 173.407 174.900 0.026 0.000 1.412 59 G CA -0.748 44.351 45.100 -0.001 0.000 0.864 59 G HN 0.067 8.333 8.290 -0.041 0.000 0.544 60 P HA -0.182 4.336 4.420 0.164 0.000 0.217 60 P C 1.023 178.457 177.300 0.223 0.000 1.151 60 P CA 1.721 64.915 63.100 0.157 0.000 0.828 60 P CB 0.522 32.308 31.700 0.142 0.000 0.788 61 Q N -0.854 119.013 119.800 0.111 0.000 1.985 61 Q HA -0.398 3.993 4.340 0.085 0.000 0.207 61 Q C 2.072 178.158 176.000 0.143 0.000 0.996 61 Q CA 4.142 60.004 55.803 0.099 0.000 0.851 61 Q CB -0.746 28.017 28.738 0.042 0.000 0.921 61 Q HN 0.242 8.551 8.270 0.065 0.000 0.418 62 Q N -0.639 119.215 119.800 0.090 0.000 2.096 62 Q HA -0.339 4.054 4.340 0.087 0.000 0.208 62 Q C 2.643 178.728 176.000 0.142 0.000 0.993 62 Q CA 3.246 59.098 55.803 0.082 0.000 0.862 62 Q CB -0.484 28.262 28.738 0.014 0.000 0.915 62 Q HN -0.290 8.015 8.270 0.058 0.000 0.416 63 I N -1.129 119.521 120.570 0.134 0.000 2.208 63 I HA -0.550 3.801 4.170 0.300 0.000 0.245 63 I C 2.196 178.512 176.117 0.332 0.000 1.097 63 I CA 4.210 65.656 61.300 0.244 0.000 1.363 63 I CB -0.248 37.832 38.000 0.133 0.000 1.051 63 I HN -0.777 7.485 8.210 0.089 0.002 0.413 64 H N 0.316 119.501 119.070 0.192 0.000 2.299 64 H HA -0.260 4.400 4.556 0.174 0.000 0.302 64 H C 2.649 178.081 175.328 0.173 0.000 1.078 64 H CA 4.633 60.779 56.048 0.163 0.000 1.323 64 H CB 0.517 30.338 29.762 0.099 0.000 1.381 64 H HN 0.038 8.466 8.280 0.378 0.080 0.498 65 L N -0.636 120.752 121.223 0.274 0.000 1.956 65 L HA -0.450 3.998 4.340 0.180 0.000 0.216 65 L C 1.937 178.926 176.870 0.200 0.000 1.073 65 L CA 3.890 58.847 54.840 0.195 0.000 0.762 65 L CB -0.527 41.616 42.059 0.140 0.000 0.889 65 L HN 0.617 9.010 8.230 0.272 0.000 0.433 66 K N -1.849 118.683 120.400 0.220 0.000 2.074 66 K HA -0.485 3.933 4.320 0.163 0.000 0.209 66 K C 2.199 178.936 176.600 0.229 0.000 1.048 66 K CA 3.513 59.933 56.287 0.223 0.000 0.926 66 K CB -0.366 32.314 32.500 0.300 0.000 0.713 66 K HN -0.050 8.331 8.250 0.220 0.000 0.444 67 A N -0.769 122.253 122.820 0.336 0.000 1.851 67 A HA -0.299 4.336 4.320 0.525 0.000 0.216 67 A C 1.858 179.667 177.584 0.375 0.000 1.195 67 A CA 3.263 55.553 52.037 0.422 0.000 0.622 67 A CB -0.971 18.233 19.000 0.339 0.000 0.831 67 A HN -0.056 8.218 8.150 0.388 0.109 0.444 68 K N -1.121 119.455 120.400 0.293 0.000 2.044 68 K HA -0.415 4.172 4.320 0.445 0.000 0.210 68 K C 1.901 178.655 176.600 0.257 0.000 1.049 68 K CA 3.187 59.666 56.287 0.320 0.000 0.927 68 K CB 0.020 32.661 32.500 0.235 0.000 0.713 68 K HN 0.051 8.456 8.250 0.258 0.000 0.443 69 A N -0.878 122.044 122.820 0.171 0.000 1.834 69 A HA -0.278 4.063 4.320 0.036 0.000 0.216 69 A C 2.327 179.959 177.584 0.080 0.000 1.203 69 A CA 3.028 55.118 52.037 0.088 0.000 0.621 69 A CB -0.691 18.359 19.000 0.083 0.000 0.841 69 A HN -0.223 8.035 8.150 0.180 0.000 0.446 70 I N -2.002 118.665 120.570 0.162 0.000 2.248 70 I HA -0.615 3.773 4.170 0.363 0.000 0.248 70 I C 1.653 177.952 176.117 0.303 0.000 1.107 70 I CA 3.729 65.200 61.300 0.284 0.000 1.373 70 I CB -0.337 37.746 38.000 0.138 0.000 1.055 70 I HN -0.079 8.223 8.210 0.153 0.000 0.418 71 Y N 0.847 121.264 120.300 0.195 0.000 2.049 71 Y HA -0.547 4.124 4.550 0.201 0.000 0.277 71 Y C 1.385 177.309 175.900 0.040 0.000 1.143 71 Y CA 2.889 61.083 58.100 0.157 0.000 1.115 71 Y CB -0.491 38.055 38.460 0.144 0.000 0.975 71 Y HN 0.337 8.746 8.280 0.413 0.119 0.487 72 E N -4.626 115.135 120.200 -0.732 0.000 2.515 72 E HA -0.257 3.612 4.350 -1.104 -0.181 0.201 72 E C -0.474 175.876 176.600 -0.417 0.000 1.071 72 E CA 1.487 57.417 56.400 -0.782 0.000 0.880 72 E CB -0.531 28.852 29.700 -0.528 0.000 0.828 72 E HN -0.234 7.920 8.360 -0.344 0.000 0.540 73 K N -2.315 117.880 120.400 -0.341 0.000 2.159 73 K HA -0.090 3.963 4.320 -0.445 0.000 0.210 73 K C 0.922 177.168 176.600 -0.590 0.000 1.026 73 K CA 1.992 57.972 56.287 -0.511 0.000 0.959 73 K CB 0.863 32.956 32.500 -0.679 0.000 0.890 73 K HN -0.884 7.067 8.250 -0.231 0.161 0.459 74 F N -4.630 115.229 119.950 -0.151 0.000 2.289 74 F HA 0.068 4.551 4.527 -0.183 -0.066 0.280 74 F C 2.657 178.262 175.800 -0.324 0.000 1.045 74 F CA 2.086 59.924 58.000 -0.269 0.000 1.236 74 F CB 0.346 39.064 39.000 -0.470 0.000 1.116 74 F HN -0.012 8.114 8.300 -0.120 0.101 0.550 75 I N -1.239 119.256 120.570 -0.125 0.000 2.151 75 I HA -0.533 3.532 4.170 -0.174 0.000 0.236 75 I C 0.726 176.837 176.117 -0.011 0.000 1.000 75 I CA 2.213 63.481 61.300 -0.053 0.000 1.285 75 I CB -1.377 36.765 38.000 0.236 0.000 0.994 75 I HN -0.714 7.459 8.210 -0.062 0.000 0.396 76 Q N -2.137 117.642 119.800 -0.036 0.000 2.428 76 Q HA -0.247 4.117 4.340 0.039 0.000 0.276 76 Q C 0.181 176.138 176.000 -0.072 0.000 1.059 76 Q CA 0.411 56.174 55.803 -0.067 0.000 0.923 76 Q CB 0.828 29.409 28.738 -0.262 0.000 1.283 76 Q HN -0.017 8.087 8.270 -0.095 0.109 0.447 77 T N -0.009 114.524 114.554 -0.034 0.000 3.031 77 T HA -0.115 4.216 4.350 -0.032 0.000 0.254 77 T C 0.528 175.199 174.700 -0.049 0.000 1.060 77 T CA 2.417 64.500 62.100 -0.029 0.000 1.135 77 T CB 0.039 68.909 68.868 0.004 0.000 0.896 77 T HN 0.319 8.554 8.240 -0.008 0.000 0.472 78 D N 0.473 120.839 120.400 -0.057 0.000 2.348 78 D HA -0.084 4.526 4.640 -0.050 0.000 0.248 78 D C -1.264 174.978 176.300 -0.095 0.000 1.142 78 D CA -0.485 53.476 54.000 -0.064 0.000 0.904 78 D CB -0.121 40.647 40.800 -0.053 0.000 0.901 78 D HN -0.216 8.124 8.370 -0.050 0.000 0.523 79 A N -1.137 121.612 122.820 -0.119 0.000 2.281 79 A HA 0.248 4.478 4.320 -0.151 0.000 0.329 79 A C -0.898 176.608 177.584 -0.130 0.000 1.122 79 A CA -2.726 49.218 52.037 -0.154 0.000 0.850 79 A CB 1.117 19.983 19.000 -0.224 0.000 1.207 79 A HN -0.811 7.121 8.150 -0.107 0.154 0.495 80 P HA -0.095 4.275 4.420 -0.083 0.000 0.215 80 P C -0.227 177.012 177.300 -0.101 0.000 1.157 80 P CA 1.399 64.435 63.100 -0.108 0.000 0.859 80 P CB 0.454 32.090 31.700 -0.107 0.000 0.786 81 K N -4.588 115.705 120.400 -0.178 0.000 2.469 81 K HA 0.165 4.476 4.320 -0.014 0.000 0.201 81 K C 0.089 176.663 176.600 -0.042 0.000 1.028 81 K CA -1.555 54.653 56.287 -0.132 0.000 1.170 81 K CB -0.800 31.477 32.500 -0.373 0.000 0.874 81 K HN 0.096 8.189 8.250 -0.262 0.000 0.507 82 E N -0.147 120.007 120.200 -0.075 0.000 2.606 82 E HA -0.263 4.286 4.350 -0.054 -0.231 0.248 82 E C 0.175 176.794 176.600 0.031 0.000 1.005 82 E CA 0.441 56.820 56.400 -0.036 0.000 0.946 82 E CB -0.673 28.995 29.700 -0.053 0.000 0.928 82 E HN -0.753 7.334 8.360 -0.104 0.210 0.494 83 V N -1.664 118.279 119.914 0.048 0.000 3.211 83 V HA 0.178 4.344 4.120 0.077 0.000 0.319 83 V C -0.264 175.843 176.094 0.023 0.000 1.096 83 V CA -2.815 59.520 62.300 0.058 0.000 1.029 83 V CB 1.872 33.743 31.823 0.081 0.000 1.137 83 V HN -0.459 7.743 8.190 0.021 0.000 0.453 84 N N 1.490 120.218 118.700 0.046 0.000 2.402 84 N HA -0.078 4.685 4.740 0.039 0.000 0.259 84 N C -1.215 174.326 175.510 0.052 0.000 1.167 84 N CA 0.433 53.512 53.050 0.047 0.000 0.949 84 N CB -1.267 37.253 38.487 0.055 0.000 1.212 84 N HN 0.357 8.776 8.380 0.064 0.000 0.493 85 L N 3.981 125.228 121.223 0.040 0.000 2.309 85 L HA 0.303 4.685 4.340 0.071 0.000 0.261 85 L C -1.179 175.735 176.870 0.072 0.000 1.021 85 L CA -1.475 53.393 54.840 0.047 0.000 0.823 85 L CB 4.568 46.624 42.059 -0.004 0.000 1.366 85 L HN -0.551 7.700 8.230 0.035 0.000 0.423 86 D N 0.075 120.526 120.400 0.085 0.000 2.382 86 D HA -0.046 4.679 4.640 0.141 0.000 0.245 86 D C 1.029 177.405 176.300 0.127 0.000 1.120 86 D CA -0.187 53.888 54.000 0.124 0.000 0.890 86 D CB 1.769 42.653 40.800 0.140 0.000 1.201 86 D HN 0.131 8.550 8.370 0.082 0.000 0.433 87 F N 6.607 126.595 119.950 0.062 0.000 2.043 87 F HA -0.478 4.071 4.527 0.037 0.000 0.297 87 F C 0.481 176.321 175.800 0.066 0.000 1.118 87 F CA 3.737 61.770 58.000 0.056 0.000 1.202 87 F CB 0.324 39.360 39.000 0.059 0.000 0.965 87 F HN 0.388 8.885 8.300 0.328 0.000 0.482 88 H N -0.474 118.322 119.070 -0.457 0.000 2.251 88 H HA -0.437 3.539 4.556 -0.966 0.000 0.294 88 H C 1.827 176.956 175.328 -0.332 0.000 1.078 88 H CA 3.992 59.718 56.048 -0.537 0.000 1.246 88 H CB 0.049 29.704 29.762 -0.179 0.000 1.358 88 H HN -0.522 8.003 8.280 0.186 -0.133 0.488 89 T N 1.613 115.880 114.554 -0.478 0.000 2.680 89 T HA -0.501 3.458 4.350 -0.652 0.000 0.268 89 T C 2.197 176.701 174.700 -0.325 0.000 1.033 89 T CA 4.685 66.531 62.100 -0.424 0.000 1.152 89 T CB -0.294 68.513 68.868 -0.103 0.000 0.859 89 T HN 0.092 8.270 8.240 -0.103 0.000 0.452 90 K N 0.305 120.563 120.400 -0.237 0.000 2.062 90 K HA -0.293 3.979 4.320 -0.079 0.000 0.205 90 K C 1.541 178.015 176.600 -0.210 0.000 1.051 90 K CA 3.406 59.607 56.287 -0.143 0.000 0.941 90 K CB -0.011 32.462 32.500 -0.045 0.000 0.719 90 K HN -0.207 7.816 8.250 -0.211 0.100 0.440 91 E N 0.070 120.046 120.200 -0.373 0.000 2.006 91 E HA -0.342 3.884 4.350 -0.207 0.000 0.192 91 E C 2.046 178.458 176.600 -0.314 0.000 0.993 91 E CA 3.125 59.314 56.400 -0.351 0.000 0.808 91 E CB 0.199 29.550 29.700 -0.582 0.000 0.764 91 E HN -0.004 7.865 8.360 -0.514 0.182 0.449 92 V N 0.121 119.793 119.914 -0.403 0.000 2.277 92 V HA -0.452 3.540 4.120 -0.214 0.000 0.253 92 V C 2.053 177.962 176.094 -0.309 0.000 1.067 92 V CA 3.848 65.948 62.300 -0.333 0.000 1.047 92 V CB -0.252 31.279 31.823 -0.487 0.000 0.649 92 V HN 0.292 8.057 8.190 -0.540 0.102 0.447 93 I N -1.949 118.412 120.570 -0.348 0.000 2.252 93 I HA -0.471 3.463 4.170 -0.392 0.000 0.245 93 I C 1.458 177.311 176.117 -0.441 0.000 1.102 93 I CA 3.788 64.865 61.300 -0.372 0.000 1.385 93 I CB -0.198 37.619 38.000 -0.304 0.000 1.064 93 I HN -0.657 7.327 8.210 -0.371 0.003 0.414 94 T N -0.558 113.755 114.554 -0.402 0.000 2.699 94 T HA -0.341 3.477 4.350 -0.887 0.000 0.268 94 T C 2.076 176.583 174.700 -0.322 0.000 1.036 94 T CA 4.284 66.115 62.100 -0.449 0.000 1.147 94 T CB -0.225 68.543 68.868 -0.168 0.000 0.862 94 T HN -0.316 7.661 8.240 -0.301 0.082 0.446 95 N N -0.336 118.228 118.700 -0.227 0.000 2.368 95 N HA 0.027 4.691 4.740 -0.126 0.000 0.176 95 N C 1.153 176.565 175.510 -0.163 0.000 1.021 95 N CA 2.494 55.452 53.050 -0.154 0.000 0.888 95 N CB 0.632 39.055 38.487 -0.107 0.000 0.995 95 N HN -0.199 8.036 8.380 -0.228 0.008 0.437 96 S N -0.124 115.450 115.700 -0.209 0.000 2.660 96 S HA 0.031 4.413 4.470 -0.145 0.000 0.227 96 S C 1.486 175.934 174.600 -0.253 0.000 0.948 96 S CA 0.087 58.167 58.200 -0.200 0.000 0.948 96 S CB -0.065 63.013 63.200 -0.204 0.000 0.779 96 S HN 0.230 8.207 8.310 -0.242 0.187 0.487 97 I N 1.383 121.780 120.570 -0.289 0.000 2.916 97 I HA -0.214 3.745 4.170 -0.352 0.000 0.267 97 I C -0.509 175.502 176.117 -0.177 0.000 1.263 97 I CA 0.845 61.962 61.300 -0.305 0.000 1.471 97 I CB -0.012 37.735 38.000 -0.421 0.000 1.089 97 I HN -0.596 7.336 8.210 -0.289 0.105 0.468 98 T N -2.445 112.041 114.554 -0.113 0.000 3.014 98 T HA 0.004 4.410 4.350 0.093 0.000 0.250 98 T C 0.199 174.891 174.700 -0.014 0.000 1.060 98 T CA 0.691 62.799 62.100 0.013 0.000 1.040 98 T CB 0.553 69.459 68.868 0.063 0.000 0.971 98 T HN -0.281 7.816 8.240 -0.127 0.067 0.497 99 Q N -0.070 119.671 119.800 -0.098 0.000 2.182 99 Q HA 0.468 4.793 4.340 -0.026 0.000 0.270 99 Q C -2.204 173.717 176.000 -0.132 0.000 0.861 99 Q CA -2.468 53.288 55.803 -0.078 0.000 1.098 99 Q CB 0.422 29.130 28.738 -0.050 0.000 1.188 99 Q HN -0.591 7.469 8.270 -0.131 0.131 0.464 100 P HA -0.080 4.187 4.420 -0.255 0.000 0.271 100 P C -0.903 176.358 177.300 -0.066 0.000 1.218 100 P CA -0.087 62.881 63.100 -0.220 0.000 0.780 100 P CB 0.515 32.035 31.700 -0.299 0.000 0.901 101 T N -2.857 111.712 114.554 0.025 0.000 2.831 101 T HA 0.240 4.657 4.350 0.112 0.000 0.287 101 T C 0.430 175.304 174.700 0.290 0.000 1.070 101 T CA -2.290 59.889 62.100 0.132 0.000 1.010 101 T CB 2.570 71.499 68.868 0.102 0.000 1.264 101 T HN -0.355 7.855 8.240 -0.050 0.000 0.532 102 L N -1.417 119.894 121.223 0.147 0.000 2.217 102 L HA -0.211 4.148 4.340 0.032 0.000 0.211 102 L C 1.161 178.025 176.870 -0.010 0.000 1.107 102 L CA 2.291 57.128 54.840 -0.005 0.000 0.783 102 L CB -0.144 41.753 42.059 -0.270 0.000 0.919 102 L HN 0.368 8.663 8.230 0.108 0.000 0.442 103 H N -4.946 114.187 119.070 0.105 0.000 2.519 103 H HA 0.193 4.792 4.556 0.072 0.000 0.289 103 H C 0.482 175.840 175.328 0.051 0.000 1.040 103 H CA 0.324 56.412 56.048 0.066 0.000 1.165 103 H CB -0.536 29.240 29.762 0.023 0.000 1.462 103 H HN -0.030 8.390 8.280 0.273 0.023 0.555 104 S N 0.192 115.975 115.700 0.138 0.000 2.370 104 S HA 0.006 4.472 4.470 -0.006 0.000 0.214 104 S C 1.542 176.105 174.600 -0.061 0.000 1.033 104 S CA 1.982 60.171 58.200 -0.020 0.000 0.941 104 S CB 1.025 64.130 63.200 -0.158 0.000 0.886 104 S HN -0.618 7.617 8.310 0.203 0.197 0.521 105 F N 1.139 121.042 119.950 -0.078 0.000 2.154 105 F HA -0.355 4.088 4.527 -0.139 0.000 0.301 105 F C 1.823 177.560 175.800 -0.105 0.000 1.087 105 F CA 3.551 61.444 58.000 -0.178 0.000 1.274 105 F CB -0.283 38.419 39.000 -0.496 0.000 1.009 105 F HN -0.664 7.621 8.300 -0.024 0.000 0.485 106 D N -0.888 119.585 120.400 0.122 0.000 2.248 106 D HA -0.524 4.093 4.640 -0.038 0.000 0.191 106 D C 1.604 177.928 176.300 0.040 0.000 1.013 106 D CA 3.534 57.552 54.000 0.031 0.000 0.883 106 D CB -0.072 40.748 40.800 0.035 0.000 0.915 106 D HN 0.130 8.587 8.370 0.169 0.014 0.448 107 A N -1.907 120.953 122.820 0.067 0.000 1.865 107 A HA -0.292 4.075 4.320 0.078 0.000 0.217 107 A C 1.987 179.641 177.584 0.117 0.000 1.191 107 A CA 3.040 55.124 52.037 0.080 0.000 0.623 107 A CB -0.914 18.124 19.000 0.063 0.000 0.826 107 A HN -0.411 7.763 8.150 0.063 0.014 0.444 108 A N -1.546 121.370 122.820 0.160 0.000 1.883 108 A HA -0.374 4.082 4.320 0.227 0.000 0.217 108 A C 2.013 179.767 177.584 0.283 0.000 1.186 108 A CA 2.924 55.127 52.037 0.277 0.000 0.624 108 A CB -1.198 18.092 19.000 0.484 0.000 0.822 108 A HN -0.159 8.010 8.150 0.145 0.067 0.444 109 Q N -0.887 118.965 119.800 0.086 0.000 2.133 109 Q HA -0.432 3.786 4.340 -0.203 0.000 0.208 109 Q C 2.164 178.241 176.000 0.128 0.000 0.991 109 Q CA 3.273 59.021 55.803 -0.093 0.000 0.867 109 Q CB -0.202 28.335 28.738 -0.335 0.000 0.911 109 Q HN -0.067 8.237 8.270 0.056 0.000 0.417 110 S N -1.464 114.319 115.700 0.138 0.000 2.368 110 S HA -0.373 4.277 4.470 0.301 0.000 0.225 110 S C 1.801 176.578 174.600 0.294 0.000 1.030 110 S CA 3.596 61.937 58.200 0.234 0.000 0.999 110 S CB -0.195 63.100 63.200 0.158 0.000 0.844 110 S HN -0.343 7.922 8.310 0.089 0.098 0.459 111 R N 1.141 121.782 120.500 0.235 0.000 2.097 111 R HA -0.259 4.186 4.340 0.176 0.000 0.236 111 R C 2.093 178.531 176.300 0.229 0.000 1.135 111 R CA 2.744 58.969 56.100 0.209 0.000 0.934 111 R CB -0.911 29.502 30.300 0.189 0.000 0.846 111 R HN -0.775 7.537 8.270 0.212 0.086 0.431 112 V N 0.013 120.109 119.914 0.303 0.000 2.270 112 V HA -0.438 3.823 4.120 0.236 0.000 0.245 112 V C 1.803 178.098 176.094 0.335 0.000 1.043 112 V CA 4.018 66.510 62.300 0.320 0.000 1.014 112 V CB -0.671 31.422 31.823 0.450 0.000 0.645 112 V HN -0.484 7.911 8.190 0.341 0.000 0.447 113 Y N -0.294 120.230 120.300 0.373 0.000 2.133 113 Y HA -0.567 4.349 4.550 0.610 0.000 0.279 113 Y C 1.550 177.578 175.900 0.213 0.000 1.209 113 Y CA 3.459 61.839 58.100 0.467 0.000 1.152 113 Y CB -0.498 38.273 38.460 0.519 0.000 0.961 113 Y HN 0.381 8.905 8.280 0.578 0.103 0.512 114 Q N -2.472 117.297 119.800 -0.052 0.000 2.033 114 Q HA -0.321 3.709 4.340 -0.517 0.000 0.196 114 Q C 2.492 178.378 176.000 -0.189 0.000 0.970 114 Q CA 2.597 58.264 55.803 -0.227 0.000 0.828 114 Q CB 0.014 28.745 28.738 -0.012 0.000 0.895 114 Q HN -0.567 7.819 8.270 0.218 0.015 0.440 115 L N -0.213 120.986 121.223 -0.039 0.000 2.054 115 L HA -0.560 3.771 4.340 -0.015 0.000 0.220 115 L C 2.450 179.275 176.870 -0.076 0.000 1.081 115 L CA 3.713 58.542 54.840 -0.018 0.000 0.780 115 L CB -0.327 41.765 42.059 0.056 0.000 0.893 115 L HN -0.358 7.896 8.230 0.039 0.000 0.438 116 M N -2.803 116.728 119.600 -0.116 0.000 2.062 116 M HA -0.353 4.123 4.480 -0.007 0.000 0.259 116 M C 2.790 178.791 176.300 -0.500 0.000 1.076 116 M CA 3.554 58.755 55.300 -0.164 0.000 1.122 116 M CB 0.073 32.661 32.600 -0.021 0.000 1.312 116 M HN -0.276 7.973 8.290 -0.068 0.001 0.412 117 E N -0.518 119.029 120.200 -1.088 0.000 2.253 117 E HA -0.425 2.818 4.350 -1.844 0.000 0.202 117 E C 2.360 178.707 176.600 -0.421 0.000 1.014 117 E CA 3.175 58.823 56.400 -1.253 0.000 0.823 117 E CB -0.541 28.441 29.700 -1.197 0.000 0.736 117 E HN -0.616 7.092 8.360 -1.087 0.000 0.478 118 Q N -2.211 117.420 119.800 -0.282 0.000 1.946 118 Q HA -0.158 4.125 4.340 -0.095 0.000 0.199 118 Q C 2.121 178.081 176.000 -0.066 0.000 0.979 118 Q CA 2.732 58.463 55.803 -0.121 0.000 0.834 118 Q CB 0.240 28.928 28.738 -0.084 0.000 0.899 118 Q HN -0.025 7.905 8.270 -0.321 0.148 0.431 119 D N -2.603 117.773 120.400 -0.040 0.000 2.584 119 D HA 0.256 4.895 4.640 -0.002 0.000 0.254 119 D C 2.171 178.522 176.300 0.086 0.000 1.085 119 D CA 1.482 55.492 54.000 0.016 0.000 0.971 119 D CB 1.227 42.051 40.800 0.040 0.000 1.103 119 D HN -0.712 7.627 8.370 -0.052 0.000 0.453 120 S N 2.009 117.797 115.700 0.146 0.000 2.412 120 S HA -0.471 4.279 4.470 0.467 0.000 0.246 120 S C 1.900 176.777 174.600 0.462 0.000 1.073 120 S CA 3.749 62.173 58.200 0.375 0.000 1.186 120 S CB -0.060 63.385 63.200 0.408 0.000 1.084 120 S HN 0.006 8.370 8.310 0.089 0.000 0.434 121 Y N 0.335 120.615 120.300 -0.033 0.000 2.014 121 Y HA -0.408 4.086 4.550 -0.093 0.000 0.270 121 Y C 1.126 177.038 175.900 0.020 0.000 1.145 121 Y CA 2.823 60.846 58.100 -0.128 0.000 1.106 121 Y CB -0.384 37.797 38.460 -0.466 0.000 0.968 121 Y HN 0.200 8.326 8.280 -0.036 0.133 0.484 122 T N -2.064 112.284 114.554 -0.343 0.000 2.597 122 T HA -0.627 3.286 4.350 -0.728 0.000 0.267 122 T C 2.120 176.646 174.700 -0.290 0.000 1.053 122 T CA 3.748 65.589 62.100 -0.431 0.000 1.165 122 T CB -0.228 68.507 68.868 -0.221 0.000 0.863 122 T HN -0.481 7.676 8.240 -0.138 0.000 0.427 123 R N 1.132 121.576 120.500 -0.094 0.000 2.103 123 R HA -0.336 3.930 4.340 -0.124 0.000 0.242 123 R C 2.607 178.710 176.300 -0.328 0.000 1.142 123 R CA 2.353 58.404 56.100 -0.082 0.000 0.960 123 R CB -0.546 29.863 30.300 0.181 0.000 0.858 123 R HN 0.124 8.279 8.270 -0.011 0.108 0.439 124 F N 1.567 121.305 119.950 -0.353 0.000 2.134 124 F HA -0.314 3.468 4.527 -1.243 0.000 0.299 124 F C 1.157 176.673 175.800 -0.472 0.000 1.097 124 F CA 2.647 60.352 58.000 -0.491 0.000 1.264 124 F CB -0.070 39.065 39.000 0.224 0.000 1.001 124 F HN 0.201 8.421 8.300 0.202 0.201 0.479 125 L N -4.389 116.346 121.223 -0.812 0.000 2.081 125 L HA -0.371 2.755 4.340 -2.023 0.000 0.212 125 L C 0.208 176.619 176.870 -0.765 0.000 1.080 125 L CA 2.791 56.934 54.840 -1.163 0.000 0.754 125 L CB -0.167 41.367 42.059 -0.875 0.000 0.893 125 L HN -0.021 7.799 8.230 -0.517 0.101 0.433 126 K N -6.240 113.852 120.400 -0.513 0.000 2.446 126 K HA -0.005 4.163 4.320 -0.252 0.000 0.203 126 K C -0.259 176.157 176.600 -0.306 0.000 1.027 126 K CA -0.986 55.110 56.287 -0.318 0.000 1.166 126 K CB -0.317 32.046 32.500 -0.228 0.000 0.869 126 K HN -0.718 7.115 8.250 -0.501 0.116 0.504 127 S N 1.248 116.680 115.700 -0.446 0.000 2.554 127 S HA 0.071 4.362 4.470 -0.298 0.000 0.278 127 S C 0.288 174.794 174.600 -0.157 0.000 1.242 127 S CA 0.060 58.033 58.200 -0.377 0.000 1.051 127 S CB 2.738 65.548 63.200 -0.650 0.000 0.986 127 S HN -0.202 7.521 8.310 -0.612 0.219 0.502 128 D N 6.068 126.436 120.400 -0.054 0.000 2.106 128 D HA -0.339 4.295 4.640 -0.010 0.000 0.191 128 D C 2.120 178.442 176.300 0.036 0.000 0.997 128 D CA 3.998 58.000 54.000 0.003 0.000 0.834 128 D CB -0.015 40.803 40.800 0.031 0.000 0.956 128 D HN 0.607 8.951 8.370 -0.042 0.000 0.448 129 I N -2.010 118.616 120.570 0.094 0.000 2.143 129 I HA -0.510 3.741 4.170 0.135 0.000 0.245 129 I C 1.633 177.842 176.117 0.153 0.000 1.068 129 I CA 2.937 64.337 61.300 0.166 0.000 1.326 129 I CB -0.371 37.813 38.000 0.306 0.000 1.028 129 I HN -0.310 7.965 8.210 0.107 0.000 0.412 130 Y N -0.797 119.445 120.300 -0.096 0.000 2.084 130 Y HA -0.466 4.097 4.550 0.022 0.000 0.279 130 Y C 1.865 177.702 175.900 -0.106 0.000 1.119 130 Y CA 3.917 61.889 58.100 -0.214 0.000 1.101 130 Y CB 0.438 38.396 38.460 -0.837 0.000 0.989 130 Y HN -0.911 7.385 8.280 0.029 0.001 0.484 131 L N -1.265 119.994 121.223 0.060 0.000 2.026 131 L HA -0.615 3.746 4.340 0.035 0.000 0.231 131 L C 2.534 179.352 176.870 -0.085 0.000 1.095 131 L CA 3.271 58.110 54.840 -0.002 0.000 0.810 131 L CB -1.019 41.045 42.059 0.008 0.000 0.909 131 L HN -0.181 8.120 8.230 0.118 0.000 0.444 132 D N -1.983 118.390 120.400 -0.045 0.000 2.191 132 D HA -0.389 4.232 4.640 -0.031 0.000 0.190 132 D C 2.489 178.744 176.300 -0.076 0.000 1.007 132 D CA 3.166 57.143 54.000 -0.038 0.000 0.865 132 D CB 0.114 40.915 40.800 0.001 0.000 0.929 132 D HN -0.343 8.018 8.370 -0.016 0.000 0.447 133 L N -2.662 118.488 121.223 -0.122 0.000 2.054 133 L HA -0.410 3.877 4.340 -0.089 0.000 0.220 133 L C 1.825 178.585 176.870 -0.184 0.000 1.081 133 L CA 2.904 57.645 54.840 -0.165 0.000 0.780 133 L CB -0.147 41.737 42.059 -0.292 0.000 0.893 133 L HN 0.083 8.138 8.230 -0.119 0.103 0.438 134 M N -7.334 112.144 119.600 -0.203 0.000 2.447 134 M HA 0.029 4.417 4.480 -0.153 0.000 0.266 134 M C 0.901 177.145 176.300 -0.093 0.000 1.120 134 M CA 0.418 55.627 55.300 -0.151 0.000 1.166 134 M CB 0.990 33.503 32.600 -0.144 0.000 1.349 134 M HN -0.220 7.830 8.290 -0.242 0.095 0.463 135 S N -0.250 115.404 115.700 -0.077 0.000 3.581 135 S HA -0.390 4.057 4.470 -0.040 0.000 0.354 135 S C 0.089 174.665 174.600 -0.040 0.000 1.059 135 S CA 0.371 58.542 58.200 -0.048 0.000 1.060 135 S CB -0.857 62.318 63.200 -0.041 0.000 0.908 135 S HN 0.330 8.421 8.310 -0.091 0.164 0.475 136 G N -0.345 108.431 108.800 -0.041 0.000 2.469 136 G HA2 -0.172 3.766 3.960 -0.036 0.000 0.229 136 G HA3 -0.172 3.771 3.960 -0.028 0.000 0.229 136 G C -0.674 174.210 174.900 -0.026 0.000 1.222 136 G CA -0.590 44.491 45.100 -0.032 0.000 0.861 136 G HN -0.048 8.203 8.290 -0.046 0.012 0.538 137 P HA -0.084 4.325 4.420 -0.019 0.000 0.244 137 P C -1.449 175.842 177.300 -0.016 0.000 1.211 137 P CA 0.403 63.492 63.100 -0.019 0.000 0.760 137 P CB 0.735 32.424 31.700 -0.019 0.000 0.961 138 S N -1.657 114.034 115.700 -0.016 0.000 2.614 138 S HA 0.188 4.651 4.470 -0.013 0.000 0.275 138 S C -0.785 173.806 174.600 -0.015 0.000 1.161 138 S CA -0.409 57.782 58.200 -0.014 0.000 0.969 138 S CB 1.028 64.219 63.200 -0.013 0.000 1.059 138 S HN -0.672 7.500 8.310 -0.018 0.127 0.482 139 S N 4.464 120.155 115.700 -0.013 0.000 2.738 139 S HA 0.372 4.833 4.470 -0.015 0.000 0.284 139 S C 0.381 174.972 174.600 -0.015 0.000 1.146 139 S CA -0.576 57.616 58.200 -0.014 0.000 0.997 139 S CB 0.445 63.638 63.200 -0.013 0.000 1.081 139 S HN 0.261 8.564 8.310 -0.012 0.000 0.553 140 G N 0.000 108.790 108.800 -0.017 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 140 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 140 G HN 0.000 8.279 8.290 -0.018 0.000 0.925