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 2db9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPK SQPVSLPEEL NRVRLSRHKL ERWCHMPFFA KTVTGCFVRI DATA SEQUENCE GIGNHNSKPV YRVAEITGVV ETAKVYQLGG TRTNKGLQLR HGNDQRVFRL DATA SEQUENCE EFVSNQEFTE SEFMKWKEAM FSAGMQLPTL DEINKKELSI KEASGPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.171 115.533 115.700 0.007 0.000 2.567 2 S HA 0.728 5.201 4.470 0.006 0.000 0.270 2 S C -1.237 173.367 174.600 0.007 0.000 1.152 2 S CA -0.746 57.458 58.200 0.006 0.000 0.835 2 S CB 2.295 65.499 63.200 0.006 0.000 1.115 2 S HN 0.992 9.307 8.310 0.008 0.000 0.459 3 S N -0.100 115.604 115.700 0.006 0.000 2.645 3 S HA 0.653 5.127 4.470 0.007 0.000 0.268 3 S C -1.890 172.713 174.600 0.006 0.000 1.110 3 S CA -0.996 57.208 58.200 0.007 0.000 0.823 3 S CB 1.920 65.125 63.200 0.008 0.000 1.091 3 S HN 0.567 8.880 8.310 0.006 0.000 0.466 4 G N 0.553 109.357 108.800 0.006 0.000 1.950 4 G HA2 0.445 4.408 3.960 0.006 0.000 0.231 4 G HA3 0.445 4.408 3.960 0.005 0.000 0.231 4 G C -2.111 172.792 174.900 0.006 0.000 1.685 4 G CA -0.419 44.685 45.100 0.006 0.000 0.922 4 G HN 0.518 8.812 8.290 0.007 0.000 0.717 5 S N 0.589 116.293 115.700 0.007 0.000 2.669 5 S HA 0.649 5.123 4.470 0.006 0.000 0.304 5 S C -1.123 173.482 174.600 0.008 0.000 1.021 5 S CA -0.153 58.052 58.200 0.007 0.000 0.854 5 S CB 1.094 64.299 63.200 0.008 0.000 1.048 5 S HN 0.802 9.116 8.310 0.007 0.000 0.452 6 S N 1.964 117.668 115.700 0.007 0.000 2.622 6 S HA 0.715 5.191 4.470 0.009 0.000 0.275 6 S C -1.308 173.296 174.600 0.007 0.000 1.112 6 S CA -0.378 57.827 58.200 0.008 0.000 0.837 6 S CB 1.332 64.536 63.200 0.006 0.000 1.082 6 S HN 0.612 8.926 8.310 0.007 0.000 0.456 7 G N 1.267 110.072 108.800 0.007 0.000 2.379 7 G HA2 0.293 4.256 3.960 0.004 0.000 0.609 7 G HA3 0.293 4.257 3.960 0.006 0.000 0.609 7 G C -3.416 171.489 174.900 0.008 0.000 1.484 7 G CA -0.956 44.147 45.100 0.006 0.000 0.921 7 G HN 0.507 8.802 8.290 0.008 0.000 0.658 8 P HA 0.253 4.678 4.420 0.009 0.000 0.276 8 P C -1.377 175.928 177.300 0.009 0.000 1.230 8 P CA -1.643 61.461 63.100 0.007 0.000 0.776 8 P CB 0.354 32.055 31.700 0.002 0.000 0.888 9 P HA -0.042 4.386 4.420 0.014 0.000 0.222 9 P C -0.578 176.730 177.300 0.013 0.000 1.153 9 P CA 0.280 63.390 63.100 0.016 0.000 0.798 9 P CB 0.569 32.283 31.700 0.024 0.000 0.796 10 K N -1.167 119.240 120.400 0.011 0.000 6.228 10 K HA -0.237 4.086 4.320 0.005 0.000 0.581 10 K C -1.224 175.384 176.600 0.012 0.000 1.437 10 K CA 0.090 56.382 56.287 0.008 0.000 1.549 10 K CB -0.787 31.716 32.500 0.005 0.000 1.807 10 K HN 0.205 8.444 8.250 0.010 0.017 0.358 11 S N -0.453 115.256 115.700 0.015 0.000 2.724 11 S HA 0.196 4.677 4.470 0.018 0.000 0.278 11 S C -1.937 172.676 174.600 0.022 0.000 1.190 11 S CA -0.559 57.654 58.200 0.021 0.000 0.860 11 S CB 1.756 64.973 63.200 0.028 0.000 1.206 11 S HN -0.420 7.897 8.310 0.012 0.000 0.507 12 Q N 2.434 122.253 119.800 0.032 0.000 2.293 12 Q HA 0.557 4.914 4.340 0.028 0.000 0.261 12 Q C -2.505 173.531 176.000 0.061 0.000 0.960 12 Q CA -2.786 53.040 55.803 0.039 0.000 0.882 12 Q CB 1.229 29.992 28.738 0.042 0.000 1.275 12 Q HN 0.126 8.416 8.270 0.034 0.000 0.445 13 P HA 0.120 4.724 4.420 0.111 -0.118 0.279 13 P C -0.200 177.203 177.300 0.171 0.000 1.318 13 P CA -0.648 62.516 63.100 0.107 0.000 0.819 13 P CB -0.538 31.206 31.700 0.073 0.000 0.927 14 V N 0.279 120.298 119.914 0.174 0.000 5.893 14 V HA -0.532 3.652 4.120 0.105 0.000 0.189 14 V C -0.265 175.998 176.094 0.282 0.000 0.728 14 V CA 0.923 63.347 62.300 0.207 0.000 0.658 14 V CB -1.323 30.675 31.823 0.292 0.000 0.684 14 V HN 0.693 8.871 8.190 0.132 0.091 0.399 15 S N 2.083 117.879 115.700 0.159 0.000 2.400 15 S HA -0.282 4.289 4.470 0.168 0.000 0.232 15 S C -0.340 174.379 174.600 0.199 0.000 1.025 15 S CA 3.310 61.602 58.200 0.154 0.000 0.993 15 S CB 0.395 63.645 63.200 0.084 0.000 0.808 15 S HN 0.482 8.853 8.310 0.102 0.000 0.478 16 L N -7.985 113.302 121.223 0.105 0.000 2.322 16 L HA 0.375 4.823 4.340 0.181 0.000 0.252 16 L C -2.373 174.124 176.870 -0.622 0.000 1.055 16 L CA -3.415 51.406 54.840 -0.032 0.000 0.849 16 L CB -0.825 41.205 42.059 -0.050 0.000 1.446 16 L HN -0.900 7.340 8.230 0.042 0.015 0.416 17 P HA -0.001 2.828 4.420 -2.652 0.000 0.237 17 P C 0.610 177.570 177.300 -0.566 0.000 1.178 17 P CA 1.488 63.714 63.100 -1.457 0.000 0.766 17 P CB 0.229 31.458 31.700 -0.785 0.000 0.876 18 E N -0.230 119.763 120.200 -0.346 0.000 2.016 18 E HA -0.381 3.876 4.350 -0.156 0.000 0.190 18 E C 1.853 178.359 176.600 -0.155 0.000 0.985 18 E CA 3.625 59.914 56.400 -0.184 0.000 0.802 18 E CB -1.266 28.361 29.700 -0.120 0.000 0.762 18 E HN 0.346 8.457 8.360 -0.320 0.057 0.448 19 E N -1.635 118.475 120.200 -0.150 0.000 2.114 19 E HA -0.296 4.014 4.350 -0.067 0.000 0.199 19 E C 2.404 178.933 176.600 -0.119 0.000 1.008 19 E CA 2.836 59.176 56.400 -0.099 0.000 0.810 19 E CB -0.790 28.873 29.700 -0.060 0.000 0.739 19 E HN 0.213 8.479 8.360 -0.157 0.000 0.456 20 L N -2.923 118.181 121.223 -0.198 0.000 2.141 20 L HA -0.177 3.963 4.340 -0.332 0.000 0.209 20 L C 1.342 178.223 176.870 0.018 0.000 1.094 20 L CA 2.326 57.026 54.840 -0.233 0.000 0.763 20 L CB -0.046 41.774 42.059 -0.398 0.000 0.908 20 L HN -0.550 7.501 8.230 -0.295 0.002 0.437 21 N N -2.390 116.321 118.700 0.018 0.000 2.331 21 N HA -0.185 4.481 4.740 -0.122 0.000 0.180 21 N C 2.214 177.674 175.510 -0.084 0.000 1.019 21 N CA 2.264 55.278 53.050 -0.059 0.000 0.881 21 N CB 0.089 38.506 38.487 -0.117 0.000 0.972 21 N HN -0.008 8.174 8.380 -0.078 0.151 0.435 22 R N -1.868 118.600 120.500 -0.054 0.000 2.096 22 R HA -0.273 4.044 4.340 -0.039 0.000 0.235 22 R C 0.539 176.846 176.300 0.012 0.000 1.127 22 R CA 2.812 58.895 56.100 -0.028 0.000 0.968 22 R CB 0.342 30.630 30.300 -0.020 0.000 0.861 22 R HN -0.049 8.039 8.270 -0.062 0.145 0.440 23 V N -9.706 110.230 119.914 0.036 0.000 3.110 23 V HA 0.366 4.790 4.120 0.122 -0.230 0.368 23 V C -1.341 174.858 176.094 0.175 0.000 1.332 23 V CA -2.107 60.265 62.300 0.120 0.000 1.287 23 V CB -0.584 31.334 31.823 0.158 0.000 1.277 23 V HN -0.967 7.137 8.190 0.005 0.089 0.502 24 R N 2.454 122.990 120.500 0.060 0.000 2.408 24 R HA 0.198 4.832 4.340 0.215 -0.165 0.308 24 R C -0.184 176.067 176.300 -0.082 0.000 1.210 24 R CA -1.075 55.018 56.100 -0.012 0.000 1.115 24 R CB -0.693 29.361 30.300 -0.410 0.000 1.127 24 R HN -0.671 7.411 8.270 -0.012 0.181 0.523 25 L N 4.390 125.606 121.223 -0.011 0.000 2.510 25 L HA -0.198 4.045 4.340 -0.162 0.000 0.300 25 L C -0.843 175.923 176.870 -0.173 0.000 1.283 25 L CA 1.454 56.222 54.840 -0.120 0.000 0.834 25 L CB 0.797 42.793 42.059 -0.106 0.000 1.085 25 L HN 0.096 8.383 8.230 0.094 0.000 0.545 26 S N -3.257 112.303 115.700 -0.232 0.000 2.547 26 S HA 0.360 4.749 4.470 -0.135 0.000 0.281 26 S C 0.452 174.976 174.600 -0.127 0.000 1.118 26 S CA -1.925 56.180 58.200 -0.160 0.000 0.947 26 S CB 2.712 65.826 63.200 -0.143 0.000 1.053 26 S HN -0.244 7.851 8.310 -0.359 0.000 0.482 27 R N 5.432 125.907 120.500 -0.042 0.000 2.165 27 R HA -0.548 3.770 4.340 -0.037 0.000 0.254 27 R C 1.670 177.926 176.300 -0.074 0.000 1.153 27 R CA 4.590 60.668 56.100 -0.036 0.000 0.971 27 R CB -0.094 30.197 30.300 -0.015 0.000 0.878 27 R HN 0.699 8.955 8.270 -0.024 0.000 0.449 28 H N -2.578 116.414 119.070 -0.131 0.000 2.253 28 H HA -0.300 4.210 4.556 -0.076 0.000 0.296 28 H C 2.372 177.565 175.328 -0.224 0.000 1.067 28 H CA 3.996 59.968 56.048 -0.126 0.000 1.245 28 H CB -0.296 29.407 29.762 -0.098 0.000 1.364 28 H HN 0.126 8.551 8.280 0.246 0.003 0.494 29 K N -0.909 119.334 120.400 -0.261 0.000 2.127 29 K HA -0.387 3.576 4.320 -0.595 0.000 0.208 29 K C 2.620 178.659 176.600 -0.935 0.000 1.047 29 K CA 3.371 59.145 56.287 -0.855 0.000 0.927 29 K CB -0.186 31.540 32.500 -1.289 0.000 0.716 29 K HN -0.617 7.521 8.250 -0.186 0.000 0.450 30 L N -0.922 120.033 121.223 -0.446 0.000 2.027 30 L HA -0.389 4.056 4.340 0.176 0.000 0.206 30 L C 2.099 178.986 176.870 0.029 0.000 1.074 30 L CA 3.241 58.064 54.840 -0.028 0.000 0.745 30 L CB -0.375 41.713 42.059 0.048 0.000 0.898 30 L HN 0.514 8.339 8.230 -0.354 0.193 0.433 31 E N -1.343 118.820 120.200 -0.061 0.000 2.209 31 E HA -0.365 3.951 4.350 -0.057 0.000 0.196 31 E C 2.670 179.258 176.600 -0.020 0.000 0.993 31 E CA 3.302 59.667 56.400 -0.058 0.000 0.819 31 E CB -0.130 29.512 29.700 -0.097 0.000 0.745 31 E HN 0.549 8.642 8.360 -0.099 0.208 0.477 32 R N -2.352 118.141 120.500 -0.012 0.000 2.064 32 R HA -0.051 4.388 4.340 0.166 0.000 0.221 32 R C 3.006 179.202 176.300 -0.173 0.000 1.136 32 R CA 2.553 58.675 56.100 0.037 0.000 0.980 32 R CB 0.169 30.576 30.300 0.179 0.000 0.876 32 R HN 0.031 8.118 8.270 -0.078 0.136 0.437 33 W N -0.369 120.821 121.300 -0.182 0.000 2.525 33 W HA 0.003 4.442 4.660 -0.367 0.000 0.259 33 W C 2.268 178.620 176.519 -0.278 0.000 1.253 33 W CA -0.685 56.591 57.345 -0.116 0.000 1.262 33 W CB -1.630 27.983 29.460 0.255 0.000 1.122 33 W HN 1.046 9.185 8.180 0.159 0.136 0.607 34 C N 1.540 120.656 119.300 -0.306 0.000 2.422 34 C HA -0.359 2.760 4.460 -2.235 0.000 0.286 34 C C -0.321 174.366 174.990 -0.505 0.000 1.412 34 C CA 1.758 60.242 59.018 -0.892 0.000 1.786 34 C CB -1.358 26.083 27.740 -0.498 0.000 1.835 34 C HN 0.682 8.695 8.230 -0.103 0.155 0.533 35 H N -2.425 116.497 119.070 -0.247 0.000 2.672 35 H HA 0.320 4.749 4.556 -0.212 0.000 0.277 35 H C -1.145 174.078 175.328 -0.176 0.000 1.074 35 H CA -1.902 54.037 56.048 -0.183 0.000 1.173 35 H CB -0.147 29.549 29.762 -0.111 0.000 1.558 35 H HN -0.009 7.818 8.280 -0.453 0.181 0.539 36 M N 1.094 120.468 119.600 -0.376 0.000 2.528 36 M HA 0.344 4.642 4.480 -0.303 0.000 0.318 36 M C -0.962 175.110 176.300 -0.382 0.000 1.195 36 M CA -3.451 51.557 55.300 -0.486 0.000 1.000 36 M CB 0.282 32.315 32.600 -0.945 0.000 1.615 36 M HN -0.008 7.813 8.290 -0.408 0.224 0.469 37 P HA -0.020 4.356 4.420 -0.074 0.000 0.216 37 P C 0.623 177.879 177.300 -0.075 0.000 1.156 37 P CA 1.799 64.810 63.100 -0.148 0.000 0.855 37 P CB -0.029 31.662 31.700 -0.016 0.000 0.786 38 F N -3.982 115.989 119.950 0.035 0.000 2.859 38 F HA 0.213 4.756 4.527 0.026 0.000 0.315 38 F C -0.421 175.411 175.800 0.054 0.000 1.207 38 F CA -2.153 55.852 58.000 0.009 0.000 1.370 38 F CB -2.435 36.519 39.000 -0.076 0.000 1.314 38 F HN -0.014 7.785 8.300 -0.834 0.000 0.555 39 F N 4.909 124.807 119.950 -0.086 0.000 2.085 39 F HA -0.284 4.297 4.527 0.091 0.000 0.284 39 F C -0.039 175.835 175.800 0.123 0.000 1.127 39 F CA 3.123 61.141 58.000 0.030 0.000 1.164 39 F CB 0.816 39.807 39.000 -0.015 0.000 1.035 39 F HN -0.263 8.036 8.300 0.161 0.098 0.481 40 A N -1.270 121.570 122.820 0.034 0.000 1.917 40 A HA -0.463 3.664 4.320 -0.321 0.000 0.219 40 A C 2.061 179.619 177.584 -0.043 0.000 1.182 40 A CA 3.428 55.416 52.037 -0.083 0.000 0.633 40 A CB -1.085 17.974 19.000 0.098 0.000 0.819 40 A HN 0.434 8.810 8.150 0.376 0.000 0.448 41 K N -3.177 117.248 120.400 0.042 0.000 2.020 41 K HA -0.351 3.991 4.320 0.036 0.000 0.212 41 K C 1.982 178.604 176.600 0.036 0.000 1.050 41 K CA 3.291 59.608 56.287 0.050 0.000 0.929 41 K CB -0.177 32.375 32.500 0.087 0.000 0.714 41 K HN 0.215 8.523 8.250 0.090 -0.004 0.443 42 T N 0.257 114.848 114.554 0.060 0.000 2.590 42 T HA -0.319 4.059 4.350 0.047 0.000 0.257 42 T C 1.721 176.464 174.700 0.073 0.000 1.080 42 T CA 4.058 66.199 62.100 0.069 0.000 1.180 42 T CB -0.121 68.793 68.868 0.077 0.000 0.865 42 T HN -0.802 7.322 8.240 0.100 0.176 0.403 43 V N -2.414 117.517 119.914 0.029 0.000 2.418 43 V HA -0.433 3.733 4.120 0.077 0.000 0.258 43 V C 0.405 176.461 176.094 -0.064 0.000 1.088 43 V CA 3.175 65.436 62.300 -0.065 0.000 1.091 43 V CB -0.879 30.682 31.823 -0.437 0.000 0.669 43 V HN 0.269 8.455 8.190 -0.006 0.000 0.461 44 T N 2.915 117.430 114.554 -0.065 0.000 2.754 44 T HA -0.269 4.174 4.350 -0.068 -0.134 0.282 44 T C 0.043 174.733 174.700 -0.017 0.000 0.923 44 T CA 2.263 64.336 62.100 -0.045 0.000 1.164 44 T CB -1.352 67.501 68.868 -0.026 0.000 0.873 44 T HN -0.138 7.937 8.240 -0.072 0.122 0.537 45 G N 6.348 115.117 108.800 -0.052 0.000 2.255 45 G HA2 -0.319 3.613 3.960 -0.047 0.000 0.196 45 G HA3 -0.319 3.665 3.960 0.040 0.000 0.196 45 G C -0.534 174.375 174.900 0.016 0.000 0.998 45 G CA -0.196 44.894 45.100 -0.017 0.000 0.656 45 G HN 0.379 8.602 8.290 -0.111 0.000 0.490 46 C N -0.392 118.912 119.300 0.006 0.000 2.638 46 C HA 0.116 4.806 4.460 0.382 0.000 0.348 46 C C -1.437 173.536 174.990 -0.028 0.000 1.860 46 C CA 0.527 59.649 59.018 0.172 0.000 1.955 46 C CB 2.029 29.870 27.740 0.168 0.000 1.922 46 C HN -0.264 7.789 8.230 -0.022 0.163 0.519 47 F N -3.575 116.413 119.950 0.064 0.000 2.591 47 F HA 0.487 5.175 4.527 0.037 -0.138 0.309 47 F C -1.490 174.382 175.800 0.119 0.000 1.098 47 F CA -0.738 57.319 58.000 0.094 0.000 0.937 47 F CB 4.099 43.187 39.000 0.147 0.000 1.250 47 F HN -0.156 8.384 8.300 0.401 0.000 0.447 48 V N -5.724 114.336 119.914 0.243 0.000 3.001 48 V HA 0.560 4.697 4.120 0.029 0.000 0.314 48 V C -1.876 174.329 176.094 0.186 0.000 1.099 48 V CA -3.340 59.028 62.300 0.114 0.000 0.989 48 V CB 4.045 35.880 31.823 0.021 0.000 1.040 48 V HN 0.236 8.526 8.190 0.167 0.000 0.434 49 R N 1.991 122.530 120.500 0.066 0.000 2.229 49 R HA 0.230 4.752 4.340 0.303 0.000 0.332 49 R C -1.533 174.828 176.300 0.102 0.000 0.989 49 R CA -0.782 55.398 56.100 0.134 0.000 0.842 49 R CB 1.235 31.518 30.300 -0.027 0.000 1.119 49 R HN 0.436 8.681 8.270 -0.042 0.000 0.456 50 I N 5.673 126.278 120.570 0.059 0.000 2.437 50 I HA 0.260 4.413 4.170 -0.027 0.000 0.298 50 I C -1.722 174.422 176.117 0.045 0.000 0.984 50 I CA -2.444 58.807 61.300 -0.082 0.000 1.214 50 I CB 3.849 41.516 38.000 -0.556 0.000 1.365 50 I HN -0.134 8.114 8.210 0.064 0.000 0.469 51 G N 7.373 116.146 108.800 -0.045 0.000 3.628 51 G HA2 0.227 3.979 3.960 -0.588 0.000 0.328 51 G HA3 0.227 3.982 3.960 -0.342 0.000 0.328 51 G C 0.466 175.197 174.900 -0.283 0.000 1.200 51 G CA -1.207 43.705 45.100 -0.314 0.000 1.364 51 G HN 0.333 8.608 8.290 -0.026 0.000 0.503 52 I N -1.914 118.523 120.570 -0.221 0.000 2.182 52 I HA -0.366 3.775 4.170 -0.048 0.000 0.248 52 I C -0.171 175.841 176.117 -0.174 0.000 1.073 52 I CA 1.587 62.805 61.300 -0.138 0.000 1.335 52 I CB -0.526 37.406 38.000 -0.112 0.000 1.031 52 I HN -0.549 7.541 8.210 -0.200 0.000 0.420 53 G N -2.971 105.687 108.800 -0.236 0.000 2.650 53 G HA2 0.028 3.882 3.960 -0.177 0.000 0.310 53 G HA3 0.028 3.896 3.960 -0.154 0.000 0.310 53 G C -2.584 172.176 174.900 -0.234 0.000 1.270 53 G CA 0.107 45.089 45.100 -0.197 0.000 0.810 53 G HN -0.903 7.198 8.290 -0.314 0.001 0.493 54 N N -3.944 114.687 118.700 -0.116 0.000 2.450 54 N HA -0.004 4.656 4.740 -0.134 0.000 0.317 54 N C -0.597 174.950 175.510 0.063 0.000 0.651 54 N CA 0.093 53.099 53.050 -0.074 0.000 1.030 54 N CB 1.958 40.403 38.487 -0.070 0.000 2.010 54 N HN 0.227 8.575 8.380 -0.053 0.000 1.425 55 H N -1.561 117.468 119.070 -0.068 0.000 1.461 55 H HA -0.306 4.224 4.556 -0.042 0.000 0.092 55 H C -0.953 174.358 175.328 -0.028 0.000 1.699 55 H CA 0.962 56.983 56.048 -0.044 0.000 1.897 55 H CB 0.123 29.861 29.762 -0.041 0.000 2.252 55 H HN -0.034 8.303 8.280 0.096 0.000 0.960 56 N N 1.480 120.037 118.700 -0.238 0.000 2.707 56 N HA 0.235 4.928 4.740 -0.079 0.000 0.235 56 N C -1.161 174.309 175.510 -0.067 0.000 1.028 56 N CA 0.077 53.035 53.050 -0.152 0.000 0.906 56 N CB 0.185 38.545 38.487 -0.213 0.000 1.131 56 N HN 0.122 8.072 8.380 -0.717 0.000 0.509 57 S N 1.254 116.955 115.700 0.002 0.000 7.265 57 S HA -0.045 4.432 4.470 0.011 0.000 0.046 57 S C -1.961 172.663 174.600 0.041 0.000 1.477 57 S CA 0.835 59.050 58.200 0.027 0.000 1.050 57 S CB 0.588 63.819 63.200 0.052 0.000 1.127 57 S HN 0.252 8.569 8.310 0.012 0.000 0.539 58 K N 1.877 122.312 120.400 0.059 0.000 2.427 58 K HA 0.561 4.914 4.320 0.054 0.000 0.252 58 K C -3.384 173.248 176.600 0.053 0.000 0.931 58 K CA -2.214 54.106 56.287 0.055 0.000 0.793 58 K CB 2.045 34.575 32.500 0.050 0.000 1.211 58 K HN 0.062 8.361 8.250 0.082 0.000 0.426 59 P HA 0.094 4.511 4.420 -0.006 0.000 0.275 59 P C -1.878 175.425 177.300 0.005 0.000 1.266 59 P CA -0.726 62.402 63.100 0.047 0.000 0.793 59 P CB 1.145 32.955 31.700 0.183 0.000 1.074 60 V N -3.518 116.289 119.914 -0.178 0.000 2.777 60 V HA 0.285 4.408 4.120 0.006 0.000 0.306 60 V C -2.209 173.617 176.094 -0.446 0.000 1.112 60 V CA -0.803 61.396 62.300 -0.168 0.000 0.917 60 V CB 2.631 34.365 31.823 -0.148 0.000 1.018 60 V HN -0.118 7.816 8.190 -0.427 0.000 0.426 61 Y N 2.565 122.881 120.300 0.026 0.000 2.609 61 Y HA 0.567 5.270 4.550 -0.002 -0.155 0.336 61 Y C -1.298 174.637 175.900 0.058 0.000 1.129 61 Y CA -0.636 57.482 58.100 0.030 0.000 1.040 61 Y CB 4.921 43.414 38.460 0.056 0.000 1.310 61 Y HN 0.095 8.470 8.280 0.159 0.000 0.460 62 R N -2.380 118.256 120.500 0.226 0.000 2.626 62 R HA 0.416 4.912 4.340 0.261 0.000 0.274 62 R C -2.304 174.097 176.300 0.169 0.000 1.031 62 R CA -2.070 54.156 56.100 0.211 0.000 0.898 62 R CB 4.194 34.578 30.300 0.140 0.000 1.222 62 R HN 0.267 8.668 8.270 0.219 0.000 0.455 63 V N 2.350 122.322 119.914 0.098 0.000 2.546 63 V HA 0.199 4.288 4.120 -0.051 0.000 0.284 63 V C -1.090 174.856 176.094 -0.247 0.000 1.050 63 V CA 0.169 62.304 62.300 -0.275 0.000 0.981 63 V CB 0.412 31.639 31.823 -0.993 0.000 0.990 63 V HN 0.662 8.977 8.190 0.208 0.000 0.474 64 A N 5.843 128.570 122.820 -0.155 0.000 2.475 64 A HA 0.552 4.891 4.320 0.032 0.000 0.301 64 A C -2.789 174.685 177.584 -0.182 0.000 1.059 64 A CA -1.767 50.236 52.037 -0.056 0.000 0.710 64 A CB 4.177 23.183 19.000 0.009 0.000 1.288 64 A HN 0.001 8.114 8.150 -0.063 0.000 0.408 65 E N 1.958 122.013 120.200 -0.241 0.000 2.133 65 E HA 0.442 4.321 4.350 -1.000 -0.129 0.274 65 E C -0.508 175.914 176.600 -0.297 0.000 0.930 65 E CA -2.554 53.479 56.400 -0.612 0.000 0.770 65 E CB 2.536 31.804 29.700 -0.720 0.000 1.104 65 E HN -0.267 8.057 8.360 -0.060 0.000 0.403 66 I N 8.042 128.439 120.570 -0.288 0.000 2.662 66 I HA -0.124 4.233 4.170 -0.064 -0.225 0.285 66 I C 0.930 176.982 176.117 -0.108 0.000 1.161 66 I CA 1.247 62.468 61.300 -0.133 0.000 1.415 66 I CB -0.320 37.612 38.000 -0.113 0.000 1.385 66 I HN 0.006 7.988 8.210 -0.380 0.000 0.552 67 T N 6.016 120.544 114.554 -0.043 0.000 3.014 67 T HA 0.172 4.502 4.350 -0.034 0.000 0.250 67 T C -0.164 174.534 174.700 -0.004 0.000 1.060 67 T CA -0.886 61.203 62.100 -0.020 0.000 1.040 67 T CB 0.990 69.863 68.868 0.007 0.000 0.971 67 T HN 0.975 9.098 8.240 -0.012 0.110 0.497 68 G N 0.528 109.327 108.800 -0.002 0.000 2.325 68 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.295 68 G HA3 -0.037 3.937 3.960 0.024 0.000 0.295 68 G C -3.430 171.485 174.900 0.024 0.000 1.274 68 G CA 0.586 45.692 45.100 0.010 0.000 0.857 68 G HN -0.883 7.404 8.290 -0.005 0.000 0.499 69 V N -0.046 119.899 119.914 0.053 0.000 2.525 69 V HA 0.573 4.887 4.120 0.106 -0.130 0.299 69 V C -0.161 175.995 176.094 0.104 0.000 1.034 69 V CA -2.020 60.341 62.300 0.103 0.000 0.863 69 V CB 2.584 34.505 31.823 0.164 0.000 0.999 69 V HN 0.121 8.343 8.190 0.054 0.000 0.423 70 V N 4.862 124.839 119.914 0.105 0.000 3.463 70 V HA 0.690 4.852 4.120 0.071 0.000 0.302 70 V C -1.480 174.667 176.094 0.089 0.000 1.097 70 V CA -2.082 60.268 62.300 0.084 0.000 1.003 70 V CB 1.919 33.783 31.823 0.069 0.000 1.229 70 V HN 0.842 9.102 8.190 0.117 0.000 0.444 71 E N -0.781 119.458 120.200 0.065 0.000 2.241 71 E HA 0.447 4.967 4.350 0.063 -0.132 0.263 71 E C -0.950 175.678 176.600 0.047 0.000 0.882 71 E CA -1.544 54.889 56.400 0.054 0.000 0.769 71 E CB 1.910 31.632 29.700 0.037 0.000 1.185 71 E HN -0.006 8.387 8.360 0.055 0.000 0.415 72 T N 1.085 115.671 114.554 0.053 0.000 2.884 72 T HA 0.205 4.582 4.350 0.044 0.000 0.277 72 T C 0.244 174.962 174.700 0.030 0.000 0.976 72 T CA -0.989 61.142 62.100 0.051 0.000 0.956 72 T CB 1.162 70.082 68.868 0.087 0.000 1.113 72 T HN -0.180 8.096 8.240 0.060 0.000 0.554 73 A N -0.850 121.988 122.820 0.029 0.000 2.035 73 A HA 0.047 4.371 4.320 0.007 0.000 0.208 73 A C -0.272 177.321 177.584 0.014 0.000 1.206 73 A CA 0.664 52.711 52.037 0.016 0.000 0.773 73 A CB 0.193 19.202 19.000 0.015 0.000 0.878 73 A HN 0.116 8.288 8.150 0.037 0.000 0.469 74 K N -0.206 120.215 120.400 0.034 0.000 2.143 74 K HA 0.167 4.498 4.320 0.019 0.000 0.272 74 K C -1.578 175.047 176.600 0.041 0.000 1.001 74 K CA -0.673 55.637 56.287 0.040 0.000 0.915 74 K CB 1.210 33.745 32.500 0.059 0.000 1.047 74 K HN -0.363 7.916 8.250 0.048 0.000 0.458 75 V N 0.899 120.811 119.914 -0.003 0.000 2.732 75 V HA 0.183 4.292 4.120 -0.199 -0.109 0.310 75 V C -0.520 175.561 176.094 -0.023 0.000 1.053 75 V CA -1.146 61.090 62.300 -0.107 0.000 0.957 75 V CB 2.298 34.033 31.823 -0.148 0.000 1.018 75 V HN 0.120 8.309 8.190 -0.002 0.000 0.452 76 Y N 1.368 121.635 120.300 -0.055 0.000 2.581 76 Y HA 0.430 4.955 4.550 -0.042 0.000 0.345 76 Y C -2.373 173.487 175.900 -0.066 0.000 1.036 76 Y CA -3.185 54.878 58.100 -0.061 0.000 1.042 76 Y CB 2.160 40.562 38.460 -0.096 0.000 1.289 76 Y HN 0.416 8.162 8.280 -0.891 0.000 0.471 77 Q N 0.258 120.149 119.800 0.152 0.000 2.354 77 Q HA 0.029 4.484 4.340 -0.012 -0.122 0.244 77 Q C -1.452 174.635 176.000 0.146 0.000 0.969 77 Q CA 0.545 56.392 55.803 0.073 0.000 0.885 77 Q CB 1.274 30.041 28.738 0.047 0.000 1.241 77 Q HN 0.318 8.686 8.270 0.164 0.000 0.461 78 L N 4.264 125.516 121.223 0.049 0.000 2.420 78 L HA 0.344 4.722 4.340 0.062 0.000 0.260 78 L C -0.693 176.161 176.870 -0.026 0.000 1.508 78 L CA 0.064 54.930 54.840 0.043 0.000 0.835 78 L CB 1.020 43.126 42.059 0.078 0.000 1.018 78 L HN 0.805 8.947 8.230 -0.004 0.085 0.520 79 G N 2.774 111.556 108.800 -0.029 0.000 2.160 79 G HA2 -0.396 3.537 3.960 -0.046 0.000 0.244 79 G HA3 -0.396 3.503 3.960 -0.102 0.000 0.244 79 G C 0.264 175.138 174.900 -0.043 0.000 1.022 79 G CA 0.052 45.117 45.100 -0.057 0.000 0.741 79 G HN 0.121 8.407 8.290 -0.006 0.000 0.508 80 G N -2.863 105.920 108.800 -0.028 0.000 2.376 80 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.208 80 G HA3 -0.312 3.632 3.960 -0.028 0.000 0.208 80 G C -0.315 174.562 174.900 -0.038 0.000 1.032 80 G CA -0.175 44.909 45.100 -0.027 0.000 0.641 80 G HN -0.071 8.194 8.290 -0.017 0.015 0.503 81 T N 3.324 117.849 114.554 -0.049 0.000 2.910 81 T HA -0.041 4.269 4.350 -0.066 0.000 0.293 81 T C -1.232 173.410 174.700 -0.097 0.000 1.015 81 T CA -0.194 61.865 62.100 -0.069 0.000 1.094 81 T CB 1.287 70.115 68.868 -0.067 0.000 0.968 81 T HN -0.432 7.713 8.240 -0.048 0.066 0.521 82 R N 5.300 125.722 120.500 -0.130 0.000 2.246 82 R HA 0.550 4.971 4.340 -0.211 -0.208 0.332 82 R C -0.566 175.553 176.300 -0.300 0.000 0.974 82 R CA -0.898 55.081 56.100 -0.202 0.000 0.837 82 R CB 1.781 31.991 30.300 -0.149 0.000 1.145 82 R HN 0.270 8.472 8.270 -0.115 0.000 0.467 83 T N 4.069 118.311 114.554 -0.521 0.000 2.949 83 T HA 0.291 4.425 4.350 -0.359 0.000 0.287 83 T C -1.956 172.264 174.700 -0.799 0.000 1.034 83 T CA -2.501 59.270 62.100 -0.548 0.000 1.018 83 T CB 2.187 70.801 68.868 -0.423 0.000 1.135 83 T HN 0.305 8.132 8.240 -0.687 0.000 0.532 84 N N 1.774 120.215 118.700 -0.430 0.000 2.598 84 N HA 0.140 4.676 4.740 -0.340 0.000 0.295 84 N C -1.957 173.528 175.510 -0.042 0.000 1.729 84 N CA -0.405 52.499 53.050 -0.244 0.000 0.877 84 N CB 0.168 38.569 38.487 -0.144 0.000 1.405 84 N HN 0.404 8.607 8.380 -0.296 0.000 0.491 85 K N 0.666 121.080 120.400 0.022 0.000 2.425 85 K HA 0.464 4.988 4.320 0.111 -0.137 0.259 85 K C -0.380 176.369 176.600 0.247 0.000 0.978 85 K CA -1.298 55.070 56.287 0.134 0.000 0.883 85 K CB 2.344 34.915 32.500 0.117 0.000 1.110 85 K HN -0.945 7.285 8.250 -0.033 0.000 0.436 86 G N 2.714 111.633 108.800 0.198 0.000 2.351 86 G HA2 0.145 4.316 3.960 0.176 0.000 0.287 86 G HA3 0.145 4.182 3.960 0.129 0.000 0.287 86 G C -1.485 173.517 174.900 0.169 0.000 1.159 86 G CA -0.667 44.536 45.100 0.171 0.000 0.929 86 G HN 0.479 8.862 8.290 0.155 0.000 0.435 87 L N 5.717 127.048 121.223 0.180 0.000 2.456 87 L HA -0.143 4.280 4.340 0.139 0.000 0.277 87 L C -0.900 176.065 176.870 0.158 0.000 1.124 87 L CA -0.076 54.859 54.840 0.159 0.000 0.880 87 L CB 0.267 42.414 42.059 0.148 0.000 1.192 87 L HN -0.101 8.236 8.230 0.178 0.000 0.463 88 Q N 6.030 125.896 119.800 0.110 0.000 2.381 88 Q HA 0.032 4.576 4.340 0.124 -0.130 0.243 88 Q C -1.206 174.857 176.000 0.105 0.000 1.154 88 Q CA -0.430 55.435 55.803 0.104 0.000 0.899 88 Q CB 0.006 28.785 28.738 0.068 0.000 1.396 88 Q HN 0.061 8.382 8.270 0.085 0.000 0.485 89 L N 4.374 125.710 121.223 0.188 0.000 2.352 89 L HA 0.359 4.893 4.340 0.073 -0.150 0.269 89 L C -0.901 176.081 176.870 0.187 0.000 1.034 89 L CA -1.542 53.402 54.840 0.173 0.000 0.806 89 L CB 2.342 44.535 42.059 0.223 0.000 1.244 89 L HN -0.215 8.177 8.230 0.271 0.000 0.447 90 R N -0.826 119.767 120.500 0.154 0.000 2.502 90 R HA 0.295 4.838 4.340 0.198 -0.085 0.298 90 R C -1.618 174.832 176.300 0.250 0.000 1.018 90 R CA -0.824 55.383 56.100 0.178 0.000 0.899 90 R CB 2.719 33.086 30.300 0.112 0.000 1.181 90 R HN -0.097 8.233 8.270 0.101 0.000 0.444 91 H N 7.829 127.010 119.070 0.186 0.000 2.818 91 H HA 0.266 4.990 4.556 0.280 0.000 0.269 91 H C 0.247 175.679 175.328 0.175 0.000 1.277 91 H CA -0.502 55.675 56.048 0.215 0.000 1.290 91 H CB 0.791 30.673 29.762 0.200 0.000 1.479 91 H HN 0.560 8.975 8.280 0.349 0.074 0.507 92 G N 8.790 117.574 108.800 -0.026 0.000 2.595 92 G HA2 -0.570 3.323 3.960 -0.112 0.000 0.297 92 G HA3 -0.570 3.296 3.960 -0.157 0.000 0.297 92 G C -0.687 174.221 174.900 0.013 0.000 1.181 92 G CA 1.439 46.491 45.100 -0.080 0.000 0.963 92 G HN -0.120 8.234 8.290 0.107 0.000 0.541 93 N N 4.535 123.244 118.700 0.016 0.000 2.214 93 N HA 0.073 4.831 4.740 0.030 0.000 0.214 93 N C -1.643 173.902 175.510 0.059 0.000 1.132 93 N CA -0.538 52.531 53.050 0.031 0.000 0.856 93 N CB 0.799 39.294 38.487 0.014 0.000 1.020 93 N HN 0.029 8.413 8.380 0.007 0.000 0.509 94 D N -0.224 120.234 120.400 0.096 0.000 2.498 94 D HA 0.264 4.954 4.640 0.083 0.000 0.247 94 D C -2.258 174.128 176.300 0.143 0.000 1.070 94 D CA -0.676 53.393 54.000 0.115 0.000 0.842 94 D CB 3.221 44.107 40.800 0.143 0.000 1.361 94 D HN -0.463 7.784 8.370 0.111 0.190 0.484 95 Q N 2.435 122.301 119.800 0.109 0.000 2.199 95 Q HA 0.073 4.497 4.340 0.140 0.000 0.232 95 Q C -0.362 175.707 176.000 0.115 0.000 0.969 95 Q CA 0.014 55.885 55.803 0.114 0.000 0.925 95 Q CB 2.137 30.921 28.738 0.076 0.000 1.198 95 Q HN 0.324 8.643 8.270 0.083 0.000 0.494 96 R N 0.664 121.240 120.500 0.128 0.000 2.829 96 R HA 0.189 4.520 4.340 -0.016 0.000 0.267 96 R C -2.330 173.997 176.300 0.045 0.000 1.051 96 R CA -0.941 55.197 56.100 0.062 0.000 0.927 96 R CB 4.449 34.859 30.300 0.184 0.000 1.292 96 R HN 0.654 9.010 8.270 0.143 0.000 0.445 97 V N -0.673 119.154 119.914 -0.143 0.000 2.614 97 V HA 0.238 4.614 4.120 0.120 -0.185 0.281 97 V C -1.612 174.375 176.094 -0.179 0.000 1.031 97 V CA -0.174 62.101 62.300 -0.042 0.000 0.899 97 V CB 1.982 33.791 31.823 -0.024 0.000 1.037 97 V HN 0.207 8.129 8.190 -0.447 0.000 0.456 98 F N 7.222 127.226 119.950 0.089 0.000 2.544 98 F HA 0.450 5.093 4.527 0.194 0.000 0.378 98 F C -1.307 174.494 175.800 0.001 0.000 1.112 98 F CA -1.829 56.253 58.000 0.138 0.000 1.115 98 F CB 3.161 42.276 39.000 0.192 0.000 1.436 98 F HN 0.053 8.651 8.300 0.498 0.000 0.496 99 R N -3.594 116.931 120.500 0.043 0.000 2.873 99 R HA 0.223 4.412 4.340 -0.251 0.000 0.264 99 R C 0.533 176.645 176.300 -0.313 0.000 1.026 99 R CA -1.922 53.886 56.100 -0.487 0.000 1.002 99 R CB 1.491 30.919 30.300 -1.453 0.000 1.174 99 R HN 0.078 8.551 8.270 0.340 0.000 0.488 100 L N 1.454 122.555 121.223 -0.203 0.000 2.046 100 L HA -0.372 3.987 4.340 0.030 0.000 0.208 100 L C 1.145 177.958 176.870 -0.095 0.000 1.077 100 L CA 3.655 58.483 54.840 -0.020 0.000 0.747 100 L CB -0.285 41.857 42.059 0.138 0.000 0.896 100 L HN 0.131 8.279 8.230 -0.138 0.000 0.432 101 E N -2.292 117.742 120.200 -0.277 0.000 2.130 101 E HA -0.390 3.930 4.350 -0.049 0.000 0.196 101 E C 1.507 178.127 176.600 0.033 0.000 0.998 101 E CA 2.771 59.062 56.400 -0.183 0.000 0.806 101 E CB -0.798 28.707 29.700 -0.326 0.000 0.738 101 E HN 0.338 8.405 8.360 -0.489 0.000 0.459 102 F N -1.899 118.031 119.950 -0.032 0.000 2.293 102 F HA -0.079 4.455 4.527 0.010 0.000 0.297 102 F C 1.003 176.809 175.800 0.010 0.000 1.089 102 F CA -1.094 56.910 58.000 0.006 0.000 1.377 102 F CB -0.202 38.825 39.000 0.046 0.000 1.051 102 F HN -0.985 6.904 8.300 -0.511 0.105 0.511 103 V N 1.504 121.510 119.914 0.155 0.000 2.450 103 V HA -0.398 3.888 4.120 0.066 -0.127 0.264 103 V C -0.163 175.970 176.094 0.064 0.000 0.996 103 V CA 1.227 63.574 62.300 0.077 0.000 1.138 103 V CB -1.257 30.590 31.823 0.040 0.000 1.051 103 V HN -0.611 7.513 8.190 0.090 0.120 0.470 104 S N 6.202 121.951 115.700 0.082 0.000 2.650 104 S HA -0.177 4.341 4.470 0.081 0.000 0.251 104 S C -0.958 173.625 174.600 -0.029 0.000 1.325 104 S CA 1.749 59.983 58.200 0.057 0.000 0.967 104 S CB 0.884 64.138 63.200 0.090 0.000 1.000 104 S HN 0.527 8.904 8.310 0.111 0.000 0.584 105 N N -2.404 116.257 118.700 -0.066 0.000 2.673 105 N HA 0.178 4.828 4.740 -0.149 0.000 0.265 105 N C -1.465 173.945 175.510 -0.167 0.000 1.709 105 N CA -0.080 52.903 53.050 -0.111 0.000 0.792 105 N CB 0.363 38.831 38.487 -0.031 0.000 1.286 105 N HN 0.161 8.507 8.380 -0.057 0.000 0.506 106 Q N -0.492 119.157 119.800 -0.252 0.000 2.484 106 Q HA 0.158 4.369 4.340 -0.214 0.000 0.285 106 Q C -1.584 174.202 176.000 -0.356 0.000 1.097 106 Q CA -1.869 53.771 55.803 -0.271 0.000 0.802 106 Q CB 3.484 32.046 28.738 -0.292 0.000 1.444 106 Q HN -0.529 7.565 8.270 -0.293 0.000 0.429 107 E N -0.015 120.020 120.200 -0.275 0.000 2.324 107 E HA -0.188 4.118 4.350 -0.373 -0.179 0.271 107 E C -0.395 176.088 176.600 -0.195 0.000 1.028 107 E CA -0.378 55.861 56.400 -0.268 0.000 0.890 107 E CB 0.239 29.841 29.700 -0.163 0.000 1.004 107 E HN 0.134 8.367 8.360 -0.212 0.000 0.431 108 F N 5.621 125.487 119.950 -0.141 0.000 2.506 108 F HA -0.239 4.228 4.527 -0.101 0.000 0.387 108 F C 0.246 176.003 175.800 -0.072 0.000 1.053 108 F CA 0.388 58.322 58.000 -0.110 0.000 1.083 108 F CB -1.186 37.731 39.000 -0.138 0.000 1.010 108 F HN 0.838 9.390 8.300 -0.425 -0.507 0.551 109 T N 1.855 116.495 114.554 0.144 0.000 2.939 109 T HA -0.204 4.175 4.350 0.047 0.000 0.319 109 T C 1.174 175.962 174.700 0.148 0.000 1.082 109 T CA -0.287 61.870 62.100 0.095 0.000 1.133 109 T CB 0.917 69.827 68.868 0.071 0.000 1.019 109 T HN -0.336 7.978 8.240 0.123 0.000 0.548 110 E N 3.434 123.700 120.200 0.109 0.000 2.219 110 E HA -0.427 4.030 4.350 0.178 0.000 0.198 110 E C 1.443 178.147 176.600 0.174 0.000 0.998 110 E CA 3.469 59.956 56.400 0.145 0.000 0.818 110 E CB -0.027 29.727 29.700 0.091 0.000 0.741 110 E HN 0.420 8.822 8.360 0.070 0.000 0.477 111 S N -0.033 115.749 115.700 0.136 0.000 2.317 111 S HA -0.228 4.294 4.470 0.087 0.000 0.212 111 S C 2.256 176.947 174.600 0.151 0.000 1.030 111 S CA 3.486 61.755 58.200 0.116 0.000 0.970 111 S CB -0.655 62.602 63.200 0.095 0.000 0.928 111 S HN -0.239 8.111 8.310 0.118 0.031 0.451 112 E N 3.711 124.021 120.200 0.184 0.000 2.095 112 E HA -0.364 4.109 4.350 0.206 0.000 0.212 112 E C 2.102 178.860 176.600 0.263 0.000 1.044 112 E CA 3.146 59.678 56.400 0.220 0.000 0.857 112 E CB -0.562 29.283 29.700 0.243 0.000 0.764 112 E HN -0.775 7.689 8.360 0.173 0.000 0.462 113 F N 0.109 120.115 119.950 0.094 0.000 2.063 113 F HA -0.404 4.211 4.527 0.146 0.000 0.298 113 F C 1.993 177.906 175.800 0.187 0.000 1.109 113 F CA 3.645 61.731 58.000 0.143 0.000 1.212 113 F CB -0.095 38.948 39.000 0.072 0.000 0.973 113 F HN -0.074 8.452 8.300 0.375 0.000 0.480 114 M N -1.972 117.617 119.600 -0.018 0.000 2.132 114 M HA -0.362 3.796 4.480 -0.537 0.000 0.263 114 M C 2.373 178.539 176.300 -0.222 0.000 1.065 114 M CA 2.705 57.850 55.300 -0.257 0.000 1.122 114 M CB -1.195 31.326 32.600 -0.130 0.000 1.365 114 M HN -0.680 7.644 8.290 0.171 0.068 0.411 115 K N -0.460 119.918 120.400 -0.037 0.000 2.026 115 K HA -0.267 4.020 4.320 -0.056 0.000 0.208 115 K C 2.747 179.354 176.600 0.011 0.000 1.048 115 K CA 3.261 59.549 56.287 0.002 0.000 0.929 115 K CB -0.349 32.205 32.500 0.090 0.000 0.713 115 K HN 0.671 8.747 8.250 0.045 0.201 0.439 116 W N 0.339 121.575 121.300 -0.108 0.000 2.381 116 W HA -0.343 4.252 4.660 -0.107 0.000 0.301 116 W C 1.313 177.704 176.519 -0.214 0.000 1.205 116 W CA 3.765 61.031 57.345 -0.133 0.000 1.285 116 W CB -0.143 29.262 29.460 -0.091 0.000 1.133 116 W HN 0.776 8.996 8.180 0.277 0.126 0.521 117 K N -0.792 119.184 120.400 -0.706 0.000 2.089 117 K HA -0.563 2.871 4.320 -1.477 0.000 0.210 117 K C 2.183 178.383 176.600 -0.666 0.000 1.048 117 K CA 3.911 59.588 56.287 -1.017 0.000 0.926 117 K CB -0.352 31.526 32.500 -1.037 0.000 0.714 117 K HN 0.192 8.052 8.250 -0.347 0.181 0.448 118 E N -1.501 118.380 120.200 -0.532 0.000 2.065 118 E HA -0.422 3.709 4.350 -0.364 0.000 0.201 118 E C 2.054 178.532 176.600 -0.204 0.000 1.016 118 E CA 3.252 59.458 56.400 -0.323 0.000 0.818 118 E CB -0.510 29.064 29.700 -0.211 0.000 0.749 118 E HN -0.122 7.865 8.360 -0.471 0.090 0.453 119 A N -1.573 121.082 122.820 -0.276 0.000 1.948 119 A HA -0.340 3.891 4.320 -0.149 0.000 0.220 119 A C 2.196 179.644 177.584 -0.226 0.000 1.177 119 A CA 3.300 55.187 52.037 -0.249 0.000 0.636 119 A CB -0.893 17.872 19.000 -0.392 0.000 0.815 119 A HN -0.142 7.735 8.150 -0.321 0.081 0.449 120 M N -2.125 117.273 119.600 -0.336 0.000 2.200 120 M HA -0.258 4.097 4.480 -0.208 0.000 0.265 120 M C 2.297 178.553 176.300 -0.074 0.000 1.066 120 M CA 2.177 57.331 55.300 -0.243 0.000 1.127 120 M CB -0.771 31.573 32.600 -0.428 0.000 1.379 120 M HN -0.384 7.471 8.290 -0.538 0.112 0.420 121 F N -0.642 119.125 119.950 -0.304 0.000 2.325 121 F HA -0.193 4.218 4.527 -0.192 0.000 0.299 121 F C 3.226 178.935 175.800 -0.152 0.000 1.090 121 F CA 2.559 60.432 58.000 -0.212 0.000 1.392 121 F CB -0.665 38.208 39.000 -0.212 0.000 1.053 121 F HN 0.762 8.997 8.300 0.233 0.205 0.521 122 S N -0.250 115.470 115.700 0.033 0.000 2.377 122 S HA -0.189 4.285 4.470 0.007 0.000 0.223 122 S C 1.296 175.877 174.600 -0.032 0.000 1.030 122 S CA 2.707 60.903 58.200 -0.007 0.000 0.970 122 S CB 0.280 63.467 63.200 -0.022 0.000 0.830 122 S HN 0.504 8.600 8.310 0.008 0.219 0.473 123 A N -1.754 121.037 122.820 -0.050 0.000 2.167 123 A HA 0.030 4.329 4.320 -0.036 0.000 0.214 123 A C 0.097 177.643 177.584 -0.063 0.000 1.151 123 A CA 0.356 52.363 52.037 -0.049 0.000 0.735 123 A CB 0.309 19.279 19.000 -0.050 0.000 0.802 123 A HN -0.239 7.873 8.150 -0.064 0.000 0.467 124 G N -2.616 106.130 108.800 -0.090 0.000 2.148 124 G HA2 -0.418 3.440 3.960 -0.170 0.000 0.254 124 G HA3 -0.418 3.483 3.960 -0.099 0.000 0.254 124 G C -0.017 174.802 174.900 -0.134 0.000 0.981 124 G CA 0.425 45.450 45.100 -0.125 0.000 0.670 124 G HN -0.303 7.839 8.290 -0.087 0.095 0.528 125 M N -1.125 118.403 119.600 -0.119 0.000 2.157 125 M HA -0.094 4.342 4.480 -0.072 0.000 0.304 125 M C -0.968 175.254 176.300 -0.131 0.000 1.171 125 M CA 0.939 56.181 55.300 -0.095 0.000 1.157 125 M CB 0.937 33.499 32.600 -0.064 0.000 1.403 125 M HN -0.562 7.613 8.290 -0.111 0.048 0.473 126 Q N -1.423 118.334 119.800 -0.072 0.000 2.257 126 Q HA 0.106 4.366 4.340 -0.133 0.000 0.262 126 Q C -1.304 174.709 176.000 0.021 0.000 0.997 126 Q CA -0.877 54.889 55.803 -0.061 0.000 0.873 126 Q CB 1.835 30.553 28.738 -0.034 0.000 1.312 126 Q HN 0.037 8.288 8.270 -0.032 0.000 0.450 127 L N 0.689 121.938 121.223 0.043 0.000 2.657 127 L HA 0.295 4.811 4.340 0.293 0.000 0.240 127 L C -1.707 175.298 176.870 0.225 0.000 1.151 127 L CA -2.553 52.404 54.840 0.195 0.000 0.831 127 L CB -0.826 41.348 42.059 0.192 0.000 1.539 127 L HN 0.069 8.296 8.230 -0.004 0.000 0.511 128 P HA 0.206 4.762 4.420 0.227 0.000 0.276 128 P C -0.704 176.679 177.300 0.138 0.000 1.235 128 P CA -0.713 62.520 63.100 0.221 0.000 0.772 128 P CB 0.350 32.168 31.700 0.197 0.000 0.871 129 T N 1.255 115.876 114.554 0.111 0.000 2.869 129 T HA 0.204 4.747 4.350 0.077 -0.146 0.295 129 T C 2.115 176.855 174.700 0.066 0.000 0.987 129 T CA -1.413 60.734 62.100 0.078 0.000 1.109 129 T CB 1.128 70.033 68.868 0.062 0.000 0.932 129 T HN -0.137 8.174 8.240 0.118 0.000 0.518 130 L N 2.915 124.170 121.223 0.054 0.000 2.151 130 L HA -0.345 4.017 4.340 0.036 0.000 0.215 130 L C 1.900 178.792 176.870 0.037 0.000 1.084 130 L CA 2.883 57.747 54.840 0.040 0.000 0.764 130 L CB -2.030 40.048 42.059 0.033 0.000 0.891 130 L HN 0.651 8.914 8.230 0.055 0.000 0.435 131 D N -1.740 118.684 120.400 0.040 0.000 2.084 131 D HA -0.301 4.357 4.640 0.029 0.000 0.196 131 D C 2.379 178.706 176.300 0.045 0.000 0.985 131 D CA 3.732 57.753 54.000 0.036 0.000 0.826 131 D CB -0.451 40.369 40.800 0.033 0.000 0.978 131 D HN 0.159 8.528 8.370 0.042 0.026 0.456 132 E N 0.157 120.393 120.200 0.060 0.000 2.077 132 E HA -0.294 4.096 4.350 0.067 0.000 0.193 132 E C 2.760 179.411 176.600 0.084 0.000 0.989 132 E CA 3.105 59.552 56.400 0.078 0.000 0.800 132 E CB 0.029 29.793 29.700 0.106 0.000 0.746 132 E HN -0.360 7.956 8.360 0.064 0.082 0.452 133 I N -0.914 119.701 120.570 0.076 0.000 2.118 133 I HA -0.583 3.638 4.170 0.086 0.000 0.241 133 I C 1.636 177.785 176.117 0.054 0.000 1.070 133 I CA 4.768 66.105 61.300 0.062 0.000 1.327 133 I CB -1.094 36.922 38.000 0.026 0.000 1.034 133 I HN 0.525 8.669 8.210 0.070 0.108 0.405 134 N N -0.066 118.658 118.700 0.040 0.000 2.028 134 N HA -0.387 4.370 4.740 0.028 0.000 0.194 134 N C 2.061 177.592 175.510 0.034 0.000 1.050 134 N CA 3.883 56.952 53.050 0.031 0.000 0.848 134 N CB 0.162 38.662 38.487 0.022 0.000 1.038 134 N HN -0.339 8.063 8.380 0.037 0.000 0.423 135 K N 0.030 120.450 120.400 0.034 0.000 2.052 135 K HA -0.486 3.845 4.320 0.018 0.000 0.215 135 K C 2.477 179.098 176.600 0.035 0.000 1.053 135 K CA 3.665 59.969 56.287 0.029 0.000 0.934 135 K CB -0.005 32.513 32.500 0.030 0.000 0.717 135 K HN 0.178 8.449 8.250 0.035 0.000 0.450 136 K N -1.659 118.776 120.400 0.059 0.000 1.991 136 K HA -0.305 4.052 4.320 0.062 0.000 0.212 136 K C 2.622 179.267 176.600 0.076 0.000 1.049 136 K CA 2.439 58.773 56.287 0.077 0.000 0.932 136 K CB -0.597 31.977 32.500 0.123 0.000 0.717 136 K HN 0.393 8.548 8.250 0.068 0.136 0.441 137 E N 1.022 121.271 120.200 0.081 0.000 2.086 137 E HA -0.336 4.082 4.350 0.114 0.000 0.205 137 E C 2.296 178.929 176.600 0.055 0.000 1.027 137 E CA 2.633 59.081 56.400 0.080 0.000 0.830 137 E CB -0.839 28.896 29.700 0.059 0.000 0.751 137 E HN 0.295 8.580 8.360 0.079 0.122 0.456 138 L N -2.428 118.813 121.223 0.029 0.000 2.197 138 L HA -0.298 4.046 4.340 0.007 0.000 0.215 138 L C 2.546 179.404 176.870 -0.020 0.000 1.095 138 L CA 2.801 57.644 54.840 0.005 0.000 0.764 138 L CB -1.466 40.592 42.059 -0.002 0.000 0.897 138 L HN 0.751 8.883 8.230 0.030 0.116 0.436 139 S N -1.263 114.427 115.700 -0.017 0.000 2.395 139 S HA -0.129 4.276 4.470 -0.109 0.000 0.225 139 S C 2.350 176.889 174.600 -0.102 0.000 1.027 139 S CA 3.191 61.349 58.200 -0.071 0.000 0.965 139 S CB -0.548 62.624 63.200 -0.046 0.000 0.812 139 S HN 0.456 8.584 8.310 0.012 0.189 0.482 140 I N 2.558 123.138 120.570 0.018 0.000 2.179 140 I HA -0.523 3.627 4.170 -0.035 0.000 0.242 140 I C 1.439 177.595 176.117 0.065 0.000 1.088 140 I CA 4.097 65.471 61.300 0.123 0.000 1.357 140 I CB -0.138 38.085 38.000 0.371 0.000 1.051 140 I HN 0.227 8.365 8.210 0.070 0.114 0.409 141 K N -0.436 119.995 120.400 0.052 0.000 1.978 141 K HA -0.395 3.978 4.320 0.088 0.000 0.214 141 K C 1.437 178.017 176.600 -0.034 0.000 1.049 141 K CA 3.544 59.853 56.287 0.036 0.000 0.939 141 K CB -0.400 32.113 32.500 0.023 0.000 0.721 141 K HN -0.363 7.917 8.250 0.050 0.000 0.441 142 E N -2.921 117.223 120.200 -0.094 0.000 2.086 142 E HA -0.363 3.921 4.350 -0.110 0.000 0.200 142 E C 2.467 178.912 176.600 -0.258 0.000 1.012 142 E CA 2.403 58.707 56.400 -0.159 0.000 0.812 142 E CB 0.195 29.782 29.700 -0.189 0.000 0.743 142 E HN -0.774 7.537 8.360 -0.081 0.000 0.453 143 A N -1.451 121.140 122.820 -0.382 0.000 1.881 143 A HA -0.214 3.530 4.320 -0.961 0.000 0.219 143 A C 0.485 177.928 177.584 -0.234 0.000 1.215 143 A CA 2.364 54.066 52.037 -0.558 0.000 0.648 143 A CB 0.446 18.948 19.000 -0.830 0.000 0.832 143 A HN 0.163 7.995 8.150 -0.341 0.113 0.455 144 S N -4.095 111.542 115.700 -0.106 0.000 2.428 144 S HA 0.061 4.582 4.470 0.085 0.000 0.269 144 S C -1.687 173.054 174.600 0.234 0.000 1.026 144 S CA 0.855 59.131 58.200 0.127 0.000 1.019 144 S CB 1.485 64.847 63.200 0.269 0.000 1.191 144 S HN -0.373 7.881 8.310 -0.093 0.000 0.429 145 G N 3.351 112.236 108.800 0.142 0.000 2.683 145 G HA2 0.354 4.417 3.960 0.172 0.000 0.299 145 G HA3 0.354 4.373 3.960 0.098 0.000 0.299 145 G C -1.118 173.839 174.900 0.096 0.000 1.432 145 G CA -1.910 43.268 45.100 0.130 0.000 0.978 145 G HN 0.042 8.389 8.290 0.095 0.000 0.513 146 P HA 0.159 4.621 4.420 0.070 0.000 0.214 146 P C -0.685 176.642 177.300 0.044 0.000 1.167 146 P CA 0.567 63.708 63.100 0.067 0.000 0.882 146 P CB 0.795 32.532 31.700 0.063 0.000 0.777 147 S N -4.336 111.385 115.700 0.036 0.000 2.588 147 S HA 0.021 4.505 4.470 0.023 0.000 0.269 147 S C -0.844 173.767 174.600 0.018 0.000 1.157 147 S CA -0.839 57.374 58.200 0.023 0.000 0.824 147 S CB 1.085 64.294 63.200 0.014 0.000 1.126 147 S HN -0.738 7.595 8.310 0.039 0.000 0.464 148 S N 1.982 117.689 115.700 0.012 0.000 2.355 148 S HA 0.191 4.667 4.470 0.011 0.000 0.216 148 S C 0.249 174.848 174.600 -0.002 0.000 1.037 148 S CA 0.228 58.432 58.200 0.007 0.000 0.955 148 S CB 0.434 63.638 63.200 0.006 0.000 0.877 148 S HN 0.263 8.579 8.310 0.010 0.000 0.488 149 G N 0.000 108.798 108.800 -0.003 0.000 5.446 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 149 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 149 G HN 0.000 8.290 8.290 0.000 0.000 0.925