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 2khm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASMTGGQQM GRGSMGAASA AVSVGGYGPQ SSSAPVASAA ASRLSSPAAS DATA SEQUENCE SRVSSAVSSL VSSGPTNQAA LSNTISSVVS QVSASNPGLS GCDVLVQALL DATA SEQUENCE EVVSALVSIL GSSSIGQINY GASAQYTQMV GQSVAQALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 3.091 125.908 122.820 -0.006 0.000 2.684 2 A HA 0.472 4.789 4.320 -0.005 0.000 0.288 2 A C -0.011 177.571 177.584 -0.003 0.000 1.337 2 A CA -0.678 51.357 52.037 -0.005 0.000 0.946 2 A CB 0.364 19.361 19.000 -0.004 0.000 1.093 2 A HN 0.323 8.470 8.150 -0.006 0.000 0.543 3 S N -0.853 114.844 115.700 -0.003 0.000 2.383 3 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 3 S C 0.453 175.052 174.600 -0.002 0.000 1.026 3 S CA 1.900 60.099 58.200 -0.003 0.000 0.981 3 S CB 0.254 63.453 63.200 -0.003 0.000 0.818 3 S HN -0.123 8.091 8.310 -0.004 0.093 0.472 4 M N -0.822 118.777 119.600 -0.002 0.000 2.705 4 M HA 0.211 4.690 4.480 -0.002 0.000 0.311 4 M C -1.137 175.161 176.300 -0.002 0.000 1.214 4 M CA -0.192 55.107 55.300 -0.002 0.000 0.920 4 M CB 1.979 34.578 32.600 -0.002 0.000 1.687 4 M HN -0.513 7.760 8.290 -0.003 0.015 0.481 5 T N -0.157 114.396 114.554 -0.002 0.000 4.146 5 T HA -0.330 4.019 4.350 -0.001 0.000 0.336 5 T C -1.234 173.465 174.700 -0.002 0.000 0.762 5 T CA 0.311 62.410 62.100 -0.002 0.000 1.914 5 T CB -1.161 67.706 68.868 -0.002 0.000 1.897 5 T HN 0.444 8.683 8.240 -0.002 0.000 0.862 6 G N -1.669 107.131 108.800 -0.001 0.000 2.715 6 G HA2 0.067 4.027 3.960 -0.001 0.000 0.297 6 G HA3 0.067 4.027 3.960 -0.001 0.000 0.297 6 G C -0.692 174.208 174.900 -0.000 0.000 1.386 6 G CA 0.051 45.151 45.100 -0.001 0.000 1.157 6 G HN -0.626 7.646 8.290 -0.001 0.017 0.585 7 G N 0.244 109.044 108.800 0.000 0.000 2.432 7 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 7 G HA3 -0.127 3.833 3.960 0.001 0.000 0.219 7 G C 0.205 175.106 174.900 0.001 0.000 1.135 7 G CA 0.419 45.519 45.100 0.000 0.000 0.767 7 G HN 0.163 8.453 8.290 0.000 0.000 0.550 8 Q N 0.185 119.986 119.800 0.001 0.000 2.259 8 Q HA 0.134 4.475 4.340 0.001 0.000 0.246 8 Q C -1.327 174.673 176.000 0.000 0.000 0.920 8 Q CA -0.152 55.652 55.803 0.001 0.000 0.895 8 Q CB 0.724 29.463 28.738 0.001 0.000 1.220 8 Q HN -0.322 7.932 8.270 0.000 0.016 0.439 9 Q N -1.621 118.179 119.800 0.000 0.000 2.495 9 Q HA 0.256 4.596 4.340 -0.001 0.000 0.287 9 Q C -1.146 174.854 176.000 -0.000 0.000 1.078 9 Q CA -0.825 54.978 55.803 -0.000 0.000 0.793 9 Q CB 2.086 30.824 28.738 -0.000 0.000 1.459 9 Q HN 0.072 8.343 8.270 0.001 0.000 0.422 10 M N 1.881 121.481 119.600 -0.001 0.000 2.464 10 M HA 0.207 4.687 4.480 0.000 0.000 0.308 10 M C -0.254 176.046 176.300 -0.000 0.000 1.127 10 M CA 0.331 55.631 55.300 -0.000 0.000 0.913 10 M CB 1.859 34.459 32.600 -0.001 0.000 1.689 10 M HN 0.299 8.588 8.290 -0.001 0.000 0.445 11 G N 0.256 109.057 108.800 0.001 0.000 5.540 11 G HA2 0.211 4.171 3.960 0.001 0.000 0.197 11 G HA3 0.211 4.171 3.960 0.001 0.000 0.197 11 G C 0.236 175.138 174.900 0.002 0.000 0.747 11 G CA 0.215 45.316 45.100 0.001 0.000 0.706 11 G HN 0.276 8.566 8.290 0.001 0.000 0.292 12 R N 0.910 121.412 120.500 0.003 0.000 2.092 12 R HA -0.036 4.306 4.340 0.003 0.000 0.231 12 R C 0.567 176.869 176.300 0.004 0.000 1.119 12 R CA 0.421 56.523 56.100 0.003 0.000 0.970 12 R CB 0.029 30.331 30.300 0.004 0.000 0.864 12 R HN 0.154 8.425 8.270 0.002 0.000 0.440 13 G N -0.356 108.446 108.800 0.005 0.000 2.270 13 G HA2 -0.199 3.764 3.960 0.006 0.000 0.224 13 G HA3 -0.199 3.764 3.960 0.006 0.000 0.224 13 G C -0.435 174.470 174.900 0.008 0.000 1.079 13 G CA 0.490 45.593 45.100 0.006 0.000 0.807 13 G HN 0.227 8.504 8.290 0.004 0.015 0.492 14 S N -0.723 114.981 115.700 0.008 0.000 2.552 14 S HA 0.022 4.499 4.470 0.011 0.000 0.246 14 S C 0.577 175.185 174.600 0.014 0.000 1.019 14 S CA -0.968 57.238 58.200 0.010 0.000 1.045 14 S CB 0.470 63.675 63.200 0.009 0.000 0.784 14 S HN -0.295 8.018 8.310 0.006 0.000 0.453 15 M N -1.242 118.366 119.600 0.014 0.000 2.576 15 M HA -0.318 4.173 4.480 0.018 0.000 0.200 15 M C -0.133 176.174 176.300 0.012 0.000 0.487 15 M CA 0.347 55.658 55.300 0.019 0.000 0.553 15 M CB -1.571 31.048 32.600 0.033 0.000 2.042 15 M HN -0.143 8.060 8.290 0.012 0.095 0.758 16 G N -2.850 105.952 108.800 0.004 0.000 2.642 16 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.231 16 G HA3 -0.373 3.579 3.960 -0.013 0.000 0.231 16 G C -2.308 172.588 174.900 -0.007 0.000 1.338 16 G CA -0.306 44.790 45.100 -0.006 0.000 0.883 16 G HN -0.078 8.191 8.290 0.005 0.025 0.570 17 A N -1.277 121.532 122.820 -0.017 0.000 2.539 17 A HA 0.199 4.515 4.320 -0.008 0.000 0.296 17 A C -1.584 175.981 177.584 -0.032 0.000 1.073 17 A CA -0.541 51.486 52.037 -0.016 0.000 0.700 17 A CB 2.647 21.641 19.000 -0.011 0.000 1.296 17 A HN 0.024 8.159 8.150 -0.025 0.000 0.405 18 A N 2.195 124.999 122.820 -0.027 0.000 2.301 18 A HA 0.545 4.823 4.320 -0.069 0.000 0.298 18 A C -0.855 176.710 177.584 -0.031 0.000 1.185 18 A CA 0.006 52.019 52.037 -0.041 0.000 0.830 18 A CB 0.002 18.987 19.000 -0.026 0.000 1.112 18 A HN 0.160 8.302 8.150 -0.013 0.000 0.508 19 S N 1.661 117.337 115.700 -0.039 0.000 2.599 19 S HA -0.028 4.430 4.470 -0.020 0.000 0.269 19 S C -0.766 173.816 174.600 -0.031 0.000 1.135 19 S CA 0.065 58.248 58.200 -0.028 0.000 1.027 19 S CB 1.050 64.236 63.200 -0.023 0.000 1.129 19 S HN 0.062 8.339 8.310 -0.056 0.000 0.458 20 A N 1.535 124.341 122.820 -0.024 0.000 1.848 20 A HA 0.169 4.479 4.320 -0.016 0.000 0.241 20 A C -1.108 176.457 177.584 -0.032 0.000 1.341 20 A CA 1.121 53.145 52.037 -0.022 0.000 0.706 20 A CB -1.552 17.437 19.000 -0.019 0.000 1.189 20 A HN 1.020 9.159 8.150 -0.018 0.000 0.259 21 A N 3.947 126.749 122.820 -0.031 0.000 2.604 21 A HA 0.248 4.545 4.320 -0.039 0.000 0.295 21 A C -1.221 176.351 177.584 -0.019 0.000 1.067 21 A CA -0.239 51.774 52.037 -0.040 0.000 0.683 21 A CB 1.350 20.301 19.000 -0.082 0.000 1.281 21 A HN -0.139 7.998 8.150 -0.021 0.000 0.407 22 V N 0.917 120.825 119.914 -0.011 0.000 2.448 22 V HA 0.367 4.497 4.120 0.016 0.000 0.295 22 V C -0.724 175.391 176.094 0.034 0.000 1.025 22 V CA -0.040 62.267 62.300 0.012 0.000 0.859 22 V CB 1.417 33.246 31.823 0.010 0.000 0.988 22 V HN 0.297 8.475 8.190 -0.020 0.000 0.431 23 S N 6.119 121.856 115.700 0.062 0.000 2.547 23 S HA 0.251 4.778 4.470 0.094 0.000 0.270 23 S C -2.299 172.353 174.600 0.087 0.000 1.150 23 S CA 0.072 58.337 58.200 0.109 0.000 0.850 23 S CB 2.305 65.644 63.200 0.233 0.000 1.118 23 S HN 0.136 8.478 8.310 0.054 0.000 0.461 24 V N 1.939 121.896 119.914 0.071 0.000 2.483 24 V HA 0.135 4.279 4.120 0.040 0.000 0.297 24 V C -0.033 176.073 176.094 0.021 0.000 1.027 24 V CA -0.693 61.631 62.300 0.040 0.000 0.855 24 V CB 1.442 33.281 31.823 0.027 0.000 0.995 24 V HN 0.221 8.457 8.190 0.078 0.000 0.424 25 G N 7.545 116.348 108.800 0.006 0.000 2.438 25 G HA2 -0.239 3.705 3.960 -0.026 0.000 0.272 25 G HA3 -0.239 3.707 3.960 -0.023 0.000 0.272 25 G C -0.318 174.539 174.900 -0.072 0.000 0.991 25 G CA 0.528 45.612 45.100 -0.025 0.000 1.348 25 G HN 0.440 8.738 8.290 0.015 0.000 0.483 26 G N 0.474 109.206 108.800 -0.114 0.000 4.314 26 G HA2 -0.203 3.580 3.960 -0.295 0.000 0.131 26 G HA3 -0.203 3.510 3.960 -0.411 0.000 0.131 26 G C -0.822 173.854 174.900 -0.374 0.000 1.870 26 G CA -0.088 44.824 45.100 -0.313 0.000 0.933 26 G HN -0.115 8.136 8.290 -0.066 0.000 0.294 27 Y N 2.681 122.981 120.300 0.000 0.000 2.683 27 Y HA 0.187 4.737 4.550 0.001 0.000 0.297 27 Y C -0.538 175.362 175.900 0.001 0.000 1.147 27 Y CA -0.711 57.389 58.100 0.001 0.000 1.274 27 Y CB 0.399 38.859 38.460 0.001 0.000 1.143 27 Y HN -0.195 8.107 8.280 0.036 0.000 0.527 28 G N 1.603 110.452 108.800 0.082 0.000 2.587 28 G HA2 -0.183 3.795 3.960 0.030 0.000 0.245 28 G HA3 -0.183 3.812 3.960 0.058 0.000 0.245 28 G C -2.148 172.792 174.900 0.066 0.000 0.959 28 G CA -0.750 44.385 45.100 0.058 0.000 1.268 28 G HN -0.157 8.054 8.290 0.023 0.092 0.448 29 P HA -0.037 4.418 4.420 0.058 0.000 0.272 29 P C 0.022 177.341 177.300 0.032 0.000 1.230 29 P CA -0.332 62.796 63.100 0.045 0.000 0.788 29 P CB 0.799 32.520 31.700 0.035 0.000 0.949 30 Q N -0.800 119.017 119.800 0.027 0.000 2.416 30 Q HA -0.334 4.016 4.340 0.017 0.000 0.353 30 Q C -0.513 175.499 176.000 0.019 0.000 1.408 30 Q CA 0.195 56.010 55.803 0.019 0.000 0.939 30 Q CB -1.695 27.052 28.738 0.015 0.000 1.112 30 Q HN 0.440 8.728 8.270 0.029 0.000 0.321 31 S N 3.080 118.791 115.700 0.018 0.000 2.596 31 S HA -0.082 4.399 4.470 0.019 0.000 0.260 31 S C -0.264 174.343 174.600 0.012 0.000 1.336 31 S CA 0.330 58.539 58.200 0.016 0.000 0.993 31 S CB 0.763 63.970 63.200 0.013 0.000 0.923 31 S HN 0.177 8.498 8.310 0.017 0.000 0.567 32 S N 1.869 117.575 115.700 0.010 0.000 2.488 32 S HA 0.188 4.662 4.470 0.007 0.000 0.151 32 S C -1.587 173.017 174.600 0.007 0.000 1.401 32 S CA 0.068 58.273 58.200 0.008 0.000 1.221 32 S CB 1.461 64.666 63.200 0.008 0.000 1.407 32 S HN 0.191 8.508 8.310 0.011 0.000 0.406 33 S N 3.751 119.455 115.700 0.006 0.000 2.541 33 S HA 0.062 4.535 4.470 0.005 0.000 0.219 33 S C 1.432 176.034 174.600 0.004 0.000 1.025 33 S CA 1.059 59.262 58.200 0.005 0.000 0.917 33 S CB 0.066 63.268 63.200 0.004 0.000 0.859 33 S HN -0.060 8.254 8.310 0.005 0.000 0.584 34 A N 1.648 124.470 122.820 0.003 0.000 1.841 34 A HA 0.214 4.536 4.320 0.002 0.000 0.214 34 A C -0.990 176.596 177.584 0.003 0.000 1.195 34 A CA 3.062 55.100 52.037 0.003 0.000 0.611 34 A CB -2.574 16.428 19.000 0.002 0.000 0.835 34 A HN 0.260 8.412 8.150 0.003 0.000 0.443 35 P HA -0.158 4.263 4.420 0.003 0.000 0.225 35 P C 1.472 178.774 177.300 0.003 0.000 1.148 35 P CA 2.000 65.102 63.100 0.003 0.000 0.779 35 P CB -0.531 31.172 31.700 0.004 0.000 0.780 36 V N 0.197 120.113 119.914 0.003 0.000 2.261 36 V HA -0.436 3.687 4.120 0.003 0.000 0.246 36 V C 1.816 177.911 176.094 0.003 0.000 1.047 36 V CA 3.867 66.169 62.300 0.003 0.000 1.015 36 V CB -0.521 31.305 31.823 0.004 0.000 0.642 36 V HN -0.186 7.957 8.190 0.004 0.049 0.446 37 A N -1.411 121.411 122.820 0.002 0.000 1.930 37 A HA -0.308 4.013 4.320 0.002 0.000 0.217 37 A C 2.080 179.665 177.584 0.001 0.000 1.175 37 A CA 3.050 55.088 52.037 0.002 0.000 0.627 37 A CB -1.034 17.967 19.000 0.002 0.000 0.815 37 A HN -0.377 7.774 8.150 0.003 0.000 0.443 38 S N -0.115 115.586 115.700 0.002 0.000 2.368 38 S HA -0.428 4.042 4.470 0.001 0.000 0.225 38 S C 2.061 176.661 174.600 0.001 0.000 1.030 38 S CA 3.908 62.109 58.200 0.001 0.000 0.999 38 S CB -0.181 63.020 63.200 0.002 0.000 0.844 38 S HN -0.502 7.731 8.310 0.002 0.078 0.459 39 A N 1.036 123.857 122.820 0.002 0.000 1.898 39 A HA -0.219 4.102 4.320 0.001 0.000 0.216 39 A C 1.315 178.900 177.584 0.001 0.000 1.181 39 A CA 2.691 54.729 52.037 0.002 0.000 0.620 39 A CB -0.704 18.297 19.000 0.002 0.000 0.819 39 A HN -0.083 8.068 8.150 0.002 0.000 0.442 40 A N -1.540 121.281 122.820 0.001 0.000 1.933 40 A HA -0.240 4.081 4.320 0.001 0.000 0.218 40 A C 1.853 179.438 177.584 0.000 0.000 1.175 40 A CA 2.660 54.697 52.037 0.001 0.000 0.628 40 A CB -0.473 18.527 19.000 0.001 0.000 0.814 40 A HN -0.328 7.823 8.150 0.001 0.000 0.444 41 A N -2.047 120.773 122.820 0.000 0.000 1.930 41 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 41 A C 2.207 179.791 177.584 -0.000 0.000 1.175 41 A CA 2.889 54.926 52.037 -0.000 0.000 0.627 41 A CB -0.816 18.184 19.000 -0.000 0.000 0.815 41 A HN 0.110 8.174 8.150 0.001 0.087 0.443 42 S N -1.109 114.592 115.700 0.000 0.000 2.356 42 S HA -0.306 4.165 4.470 0.000 0.000 0.223 42 S C 1.824 176.424 174.600 0.000 0.000 1.032 42 S CA 3.529 61.729 58.200 0.000 0.000 1.005 42 S CB 0.069 63.269 63.200 0.001 0.000 0.867 42 S HN -0.450 7.769 8.310 0.001 0.091 0.449 43 R N -1.340 119.160 120.500 0.000 0.000 2.193 43 R HA -0.087 4.253 4.340 0.000 0.000 0.213 43 R C 1.856 178.156 176.300 -0.000 0.000 1.055 43 R CA 1.895 57.995 56.100 0.000 0.000 0.995 43 R CB -0.086 30.214 30.300 0.000 0.000 0.893 43 R HN -0.518 7.753 8.270 0.001 0.000 0.459 44 L N 0.123 121.345 121.223 -0.000 0.000 2.131 44 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 44 L C 0.762 177.631 176.870 -0.001 0.000 1.092 44 L CA 2.675 57.514 54.840 -0.001 0.000 0.759 44 L CB -0.330 41.729 42.059 -0.001 0.000 0.903 44 L HN -0.101 8.046 8.230 -0.000 0.083 0.435 45 S N -4.230 111.469 115.700 -0.001 0.000 2.561 45 S HA -0.071 4.398 4.470 -0.001 0.000 0.225 45 S C 0.102 174.702 174.600 -0.001 0.000 0.977 45 S CA 0.871 59.071 58.200 -0.001 0.000 0.926 45 S CB 0.160 63.360 63.200 -0.001 0.000 0.769 45 S HN -0.433 7.748 8.310 -0.000 0.128 0.533 46 S N 2.607 118.307 115.700 -0.000 0.000 2.579 46 S HA 0.174 4.644 4.470 -0.000 0.000 0.275 46 S C -0.350 174.250 174.600 -0.000 0.000 1.345 46 S CA -0.915 57.284 58.200 -0.000 0.000 1.031 46 S CB 0.535 63.735 63.200 -0.000 0.000 0.892 46 S HN -0.719 7.386 8.310 -0.000 0.205 0.529 47 P HA -0.102 4.318 4.420 -0.001 0.000 0.218 47 P C 0.823 178.123 177.300 -0.001 0.000 1.148 47 P CA 2.536 65.635 63.100 -0.001 0.000 0.822 47 P CB -0.198 31.502 31.700 -0.000 0.000 0.784 48 A N -3.342 119.478 122.820 -0.000 0.000 1.902 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 48 A C 1.750 179.333 177.584 -0.001 0.000 1.181 48 A CA 2.764 54.800 52.037 -0.000 0.000 0.623 48 A CB -0.954 18.046 19.000 -0.000 0.000 0.818 48 A HN 0.116 8.242 8.150 -0.000 0.024 0.443 49 A N -1.751 121.069 122.820 -0.001 0.000 1.898 49 A HA -0.352 3.968 4.320 -0.001 0.000 0.216 49 A C 1.889 179.473 177.584 -0.001 0.000 1.181 49 A CA 2.868 54.904 52.037 -0.001 0.000 0.620 49 A CB -0.561 18.438 19.000 -0.001 0.000 0.819 49 A HN -0.555 7.507 8.150 -0.001 0.088 0.442 50 S N -1.424 114.275 115.700 -0.001 0.000 2.370 50 S HA -0.449 4.020 4.470 -0.002 0.000 0.226 50 S C 2.335 176.934 174.600 -0.001 0.000 1.033 50 S CA 3.353 61.553 58.200 -0.001 0.000 1.011 50 S CB -0.293 62.907 63.200 -0.001 0.000 0.852 50 S HN -0.420 7.890 8.310 -0.001 0.000 0.457 51 S N 3.479 119.178 115.700 -0.001 0.000 2.368 51 S HA -0.283 4.186 4.470 -0.001 0.000 0.225 51 S C 2.105 176.705 174.600 -0.001 0.000 1.030 51 S CA 3.807 62.007 58.200 -0.001 0.000 0.999 51 S CB -0.116 63.084 63.200 -0.001 0.000 0.844 51 S HN -0.453 7.856 8.310 -0.001 0.000 0.459 52 R N 0.947 121.446 120.500 -0.001 0.000 2.120 52 R HA -0.276 4.064 4.340 -0.001 0.000 0.234 52 R C 2.328 178.627 176.300 -0.001 0.000 1.123 52 R CA 3.244 59.343 56.100 -0.001 0.000 0.975 52 R CB -0.272 30.028 30.300 -0.001 0.000 0.866 52 R HN -0.689 7.581 8.270 -0.001 0.000 0.446 53 V N 0.471 120.384 119.914 -0.002 0.000 2.295 53 V HA -0.381 3.738 4.120 -0.003 0.000 0.246 53 V C 2.033 178.125 176.094 -0.003 0.000 1.049 53 V CA 3.028 65.326 62.300 -0.002 0.000 1.024 53 V CB -0.863 30.958 31.823 -0.003 0.000 0.648 53 V HN -0.025 8.064 8.190 -0.002 0.100 0.447 54 S N 0.693 116.392 115.700 -0.002 0.000 2.370 54 S HA -0.410 4.058 4.470 -0.003 0.000 0.226 54 S C 2.303 176.902 174.600 -0.002 0.000 1.033 54 S CA 4.094 62.292 58.200 -0.002 0.000 1.011 54 S CB -0.393 62.806 63.200 -0.002 0.000 0.852 54 S HN -0.322 7.986 8.310 -0.002 0.000 0.457 55 S N 2.755 118.454 115.700 -0.001 0.000 2.382 55 S HA -0.348 4.122 4.470 -0.001 0.000 0.228 55 S C 1.894 176.494 174.600 -0.001 0.000 1.027 55 S CA 3.178 61.377 58.200 -0.001 0.000 0.991 55 S CB -0.144 63.056 63.200 -0.000 0.000 0.823 55 S HN -0.478 7.831 8.310 -0.001 0.000 0.469 56 A N 1.912 124.731 122.820 -0.001 0.000 1.972 56 A HA -0.372 3.948 4.320 -0.001 0.000 0.219 56 A C 1.374 178.957 177.584 -0.002 0.000 1.169 56 A CA 3.035 55.072 52.037 -0.001 0.000 0.635 56 A CB -0.892 18.107 19.000 -0.002 0.000 0.810 56 A HN -0.016 8.045 8.150 -0.001 0.089 0.446 57 V N -0.759 119.153 119.914 -0.003 0.000 2.261 57 V HA -0.496 3.621 4.120 -0.004 0.000 0.246 57 V C 2.031 178.124 176.094 -0.002 0.000 1.047 57 V CA 4.167 66.465 62.300 -0.003 0.000 1.015 57 V CB -0.898 30.923 31.823 -0.004 0.000 0.642 57 V HN -0.319 7.750 8.190 -0.003 0.119 0.446 58 S N -0.601 115.098 115.700 -0.001 0.000 2.383 58 S HA -0.344 4.126 4.470 -0.001 0.000 0.229 58 S C 2.245 176.845 174.600 0.000 0.000 1.030 58 S CA 3.490 61.690 58.200 -0.001 0.000 1.002 58 S CB -0.277 62.923 63.200 -0.000 0.000 0.829 58 S HN -0.304 8.005 8.310 -0.001 0.000 0.467 59 S N 2.925 118.625 115.700 0.000 0.000 2.345 59 S HA -0.291 4.180 4.470 0.002 0.000 0.220 59 S C 1.954 176.556 174.600 0.002 0.000 1.031 59 S CA 4.429 62.630 58.200 0.002 0.000 0.996 59 S CB 0.021 63.222 63.200 0.002 0.000 0.882 59 S HN -0.495 7.801 8.310 -0.000 0.014 0.445 60 L N 0.849 122.073 121.223 0.001 0.000 2.056 60 L HA -0.299 4.044 4.340 0.005 0.000 0.207 60 L C 2.220 179.091 176.870 0.002 0.000 1.078 60 L CA 3.008 57.849 54.840 0.002 0.000 0.749 60 L CB -0.385 41.674 42.059 -0.001 0.000 0.901 60 L HN -0.423 7.807 8.230 0.000 0.000 0.433 61 V N -0.392 119.522 119.914 0.000 0.000 2.307 61 V HA -0.526 3.593 4.120 -0.001 0.000 0.245 61 V C 1.895 177.990 176.094 0.002 0.000 1.045 61 V CA 4.191 66.490 62.300 -0.000 0.000 1.024 61 V CB -0.334 31.488 31.823 -0.001 0.000 0.651 61 V HN 0.108 8.298 8.190 -0.001 0.000 0.449 62 S N -0.619 115.082 115.700 0.002 0.000 2.371 62 S HA -0.224 4.247 4.470 0.002 0.000 0.224 62 S C 1.431 176.034 174.600 0.004 0.000 1.029 62 S CA 2.689 60.891 58.200 0.003 0.000 0.978 62 S CB 0.183 63.385 63.200 0.002 0.000 0.833 62 S HN -0.246 8.065 8.310 0.002 0.000 0.466 63 S N -0.128 115.575 115.700 0.005 0.000 2.395 63 S HA -0.037 4.436 4.470 0.006 0.000 0.225 63 S C 0.056 174.661 174.600 0.009 0.000 1.027 63 S CA 1.561 59.764 58.200 0.006 0.000 0.965 63 S CB 1.134 64.338 63.200 0.007 0.000 0.812 63 S HN -0.525 7.788 8.310 0.004 0.000 0.482 64 G N 0.040 108.846 108.800 0.009 0.000 2.400 64 G HA2 0.036 4.003 3.960 0.011 0.000 0.199 64 G HA3 0.036 4.006 3.960 0.016 0.000 0.199 64 G C -2.579 172.329 174.900 0.014 0.000 1.383 64 G CA -0.529 44.579 45.100 0.013 0.000 1.117 64 G HN -0.417 7.774 8.290 0.007 0.104 0.621 65 P HA -0.217 4.203 4.420 0.000 0.000 0.218 65 P C -0.496 176.811 177.300 0.012 0.000 1.150 65 P CA 1.848 64.950 63.100 0.003 0.000 0.841 65 P CB 0.338 32.035 31.700 -0.006 0.000 0.784 66 T N -9.352 105.220 114.554 0.030 0.000 3.331 66 T HA 0.006 4.398 4.350 0.069 0.000 0.282 66 T C -1.305 173.445 174.700 0.084 0.000 1.010 66 T CA -2.059 60.083 62.100 0.069 0.000 0.928 66 T CB 0.003 68.924 68.868 0.089 0.000 1.154 66 T HN -0.236 7.976 8.240 0.028 0.046 0.516 67 N N 2.320 121.050 118.700 0.051 0.000 2.456 67 N HA 0.145 4.910 4.740 0.042 0.000 0.288 67 N C 0.413 175.945 175.510 0.036 0.000 1.059 67 N CA -0.567 52.507 53.050 0.040 0.000 0.946 67 N CB 2.118 40.620 38.487 0.025 0.000 1.150 67 N HN -0.397 7.851 8.380 0.039 0.155 0.479 68 Q N 8.246 128.063 119.800 0.028 0.000 2.084 68 Q HA -0.306 4.050 4.340 0.027 0.000 0.202 68 Q C 1.165 177.174 176.000 0.015 0.000 0.978 68 Q CA 3.933 59.748 55.803 0.020 0.000 0.844 68 Q CB -0.197 28.545 28.738 0.007 0.000 0.898 68 Q HN 0.735 9.019 8.270 0.024 0.000 0.426 69 A N -2.037 120.790 122.820 0.012 0.000 1.898 69 A HA -0.264 4.060 4.320 0.007 0.000 0.216 69 A C 1.533 179.123 177.584 0.010 0.000 1.181 69 A CA 2.822 54.864 52.037 0.009 0.000 0.620 69 A CB -1.066 17.938 19.000 0.007 0.000 0.819 69 A HN -0.139 8.018 8.150 0.012 0.000 0.442 70 A N -1.878 120.949 122.820 0.012 0.000 1.898 70 A HA -0.292 4.034 4.320 0.009 0.000 0.216 70 A C 1.914 179.505 177.584 0.011 0.000 1.181 70 A CA 2.444 54.488 52.037 0.011 0.000 0.620 70 A CB -0.868 18.140 19.000 0.013 0.000 0.819 70 A HN -0.128 8.030 8.150 0.015 0.000 0.442 71 L N -2.302 118.931 121.223 0.016 0.000 2.046 71 L HA -0.408 3.940 4.340 0.013 0.000 0.208 71 L C 2.034 178.911 176.870 0.011 0.000 1.077 71 L CA 2.980 57.829 54.840 0.016 0.000 0.747 71 L CB -0.323 41.751 42.059 0.024 0.000 0.896 71 L HN -0.229 8.013 8.230 0.020 0.000 0.432 72 S N -0.412 115.295 115.700 0.011 0.000 2.382 72 S HA -0.462 4.012 4.470 0.007 0.000 0.228 72 S C 1.925 176.528 174.600 0.006 0.000 1.027 72 S CA 3.395 61.599 58.200 0.007 0.000 0.991 72 S CB -0.393 62.810 63.200 0.006 0.000 0.823 72 S HN -0.105 8.212 8.310 0.012 0.000 0.469 73 N N 2.621 121.324 118.700 0.006 0.000 2.120 73 N HA -0.216 4.526 4.740 0.004 0.000 0.188 73 N C 2.383 177.895 175.510 0.004 0.000 1.024 73 N CA 2.926 55.979 53.050 0.004 0.000 0.852 73 N CB -0.415 38.075 38.487 0.004 0.000 1.003 73 N HN -0.333 8.051 8.380 0.007 0.000 0.424 74 T N 3.613 118.169 114.554 0.004 0.000 2.737 74 T HA -0.286 4.066 4.350 0.003 0.000 0.265 74 T C 1.787 176.489 174.700 0.003 0.000 1.038 74 T CA 5.209 67.311 62.100 0.003 0.000 1.144 74 T CB -0.098 68.772 68.868 0.004 0.000 0.866 74 T HN -0.416 7.746 8.240 0.006 0.081 0.434 75 I N 0.899 121.471 120.570 0.004 0.000 2.179 75 I HA -0.455 3.717 4.170 0.003 0.000 0.242 75 I C 1.588 177.706 176.117 0.003 0.000 1.088 75 I CA 2.144 63.446 61.300 0.003 0.000 1.357 75 I CB -1.818 36.185 38.000 0.005 0.000 1.051 75 I HN -0.212 8.001 8.210 0.005 0.000 0.409 76 S N 0.070 115.771 115.700 0.003 0.000 2.348 76 S HA -0.471 4.001 4.470 0.002 0.000 0.221 76 S C 2.399 177.000 174.600 0.002 0.000 1.033 76 S CA 3.789 61.990 58.200 0.002 0.000 1.010 76 S CB -0.179 63.023 63.200 0.002 0.000 0.891 76 S HN -0.216 8.096 8.310 0.003 0.000 0.442 77 S N 2.401 118.102 115.700 0.002 0.000 2.356 77 S HA -0.293 4.177 4.470 0.001 0.000 0.223 77 S C 2.159 176.760 174.600 0.001 0.000 1.032 77 S CA 4.264 62.465 58.200 0.001 0.000 1.005 77 S CB 0.052 63.252 63.200 0.001 0.000 0.867 77 S HN -0.504 7.808 8.310 0.002 0.000 0.449 78 V N 2.331 122.245 119.914 0.001 0.000 2.295 78 V HA -0.498 3.622 4.120 0.001 0.000 0.246 78 V C 1.641 177.735 176.094 0.001 0.000 1.049 78 V CA 4.524 66.824 62.300 0.001 0.000 1.024 78 V CB -0.167 31.656 31.823 0.001 0.000 0.648 78 V HN -0.229 7.962 8.190 0.001 0.000 0.447 79 V N -0.078 119.836 119.914 0.001 0.000 2.332 79 V HA -0.526 3.595 4.120 0.001 0.000 0.248 79 V C 2.177 178.271 176.094 0.001 0.000 1.055 79 V CA 4.680 66.980 62.300 0.001 0.000 1.038 79 V CB -0.709 31.115 31.823 0.001 0.000 0.651 79 V HN -0.102 8.088 8.190 0.001 0.000 0.450 80 S N 0.056 115.756 115.700 0.001 0.000 2.348 80 S HA -0.373 4.098 4.470 0.001 0.000 0.221 80 S C 2.178 176.778 174.600 0.001 0.000 1.033 80 S CA 4.064 62.265 58.200 0.001 0.000 1.010 80 S CB -0.146 63.054 63.200 0.001 0.000 0.891 80 S HN -0.489 7.822 8.310 0.001 0.000 0.442 81 Q N 0.666 120.466 119.800 0.001 0.000 2.119 81 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 81 Q C 2.526 178.527 176.000 0.000 0.000 0.972 81 Q CA 2.753 58.556 55.803 0.000 0.000 0.847 81 Q CB -0.347 28.392 28.738 0.000 0.000 0.903 81 Q HN -0.455 7.815 8.270 0.001 0.000 0.433 82 V N 0.705 120.620 119.914 0.000 0.000 2.490 82 V HA -0.371 3.750 4.120 0.000 0.000 0.250 82 V C 2.315 178.409 176.094 0.001 0.000 1.061 82 V CA 3.596 65.896 62.300 0.000 0.000 1.064 82 V CB -0.863 30.961 31.823 0.000 0.000 0.670 82 V HN 0.261 8.451 8.190 0.001 0.000 0.461 83 S N -0.040 115.661 115.700 0.001 0.000 2.383 83 S HA -0.326 4.145 4.470 0.001 0.000 0.227 83 S C 0.656 175.256 174.600 0.001 0.000 1.026 83 S CA 2.837 61.037 58.200 0.001 0.000 0.981 83 S CB 0.019 63.219 63.200 0.001 0.000 0.818 83 S HN -0.428 7.882 8.310 0.001 0.000 0.472 84 A N -0.088 122.733 122.820 0.000 0.000 1.902 84 A HA -0.168 4.152 4.320 0.000 0.000 0.217 84 A C 1.911 179.496 177.584 0.000 0.000 1.181 84 A CA 2.380 54.418 52.037 0.000 0.000 0.623 84 A CB -0.191 18.809 19.000 0.000 0.000 0.818 84 A HN -0.459 7.595 8.150 0.001 0.097 0.443 85 S N -2.289 113.411 115.700 0.000 0.000 2.387 85 S HA -0.169 4.302 4.470 0.000 0.000 0.226 85 S C 0.633 175.233 174.600 0.000 0.000 1.026 85 S CA 2.488 60.689 58.200 0.000 0.000 0.972 85 S CB 0.610 63.810 63.200 0.000 0.000 0.814 85 S HN -0.477 7.821 8.310 0.000 0.012 0.477 86 N N 0.153 118.853 118.700 0.001 0.000 3.112 86 N HA 0.484 5.225 4.740 0.001 0.000 0.270 86 N C -1.421 174.089 175.510 0.001 0.000 1.385 86 N CA -2.005 51.045 53.050 0.001 0.000 0.986 86 N CB 0.521 39.009 38.487 0.001 0.000 1.261 86 N HN -0.748 7.554 8.380 0.001 0.078 0.495 87 P HA 0.083 4.503 4.420 0.001 0.000 0.221 87 P C 0.541 177.842 177.300 0.001 0.000 1.155 87 P CA 0.882 63.982 63.100 0.001 0.000 0.812 87 P CB 0.487 32.188 31.700 0.000 0.000 0.801 88 G N -0.633 108.168 108.800 0.001 0.000 2.422 88 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 88 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 88 G C -0.086 174.815 174.900 0.001 0.000 1.140 88 G CA 0.377 45.477 45.100 0.001 0.000 0.775 88 G HN 0.126 8.417 8.290 0.001 0.000 0.545 89 L N -1.426 119.797 121.223 0.001 0.000 2.436 89 L HA -0.023 4.318 4.340 0.001 0.000 0.265 89 L C 0.123 176.993 176.870 0.001 0.000 1.168 89 L CA -0.500 54.341 54.840 0.001 0.000 0.815 89 L CB 0.561 42.620 42.059 0.001 0.000 1.109 89 L HN -0.555 7.644 8.230 0.001 0.031 0.462 90 S N 1.104 116.805 115.700 0.002 0.000 2.596 90 S HA -0.053 4.418 4.470 0.001 0.000 0.260 90 S C 1.286 175.887 174.600 0.002 0.000 1.336 90 S CA 0.272 58.473 58.200 0.002 0.000 0.993 90 S CB 1.101 64.302 63.200 0.002 0.000 0.923 90 S HN 0.232 8.543 8.310 0.002 0.000 0.567 91 G N 0.903 109.704 108.800 0.002 0.000 2.442 91 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 91 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 91 G C 1.392 176.293 174.900 0.002 0.000 1.141 91 G CA 2.330 47.431 45.100 0.002 0.000 0.763 91 G HN 0.366 8.657 8.290 0.002 0.000 0.554 92 C N 1.087 120.388 119.300 0.002 0.000 2.440 92 C HA -0.047 4.414 4.460 0.002 0.000 0.278 92 C C 1.471 176.463 174.990 0.002 0.000 1.295 92 C CA 2.388 61.408 59.018 0.002 0.000 1.738 92 C CB -1.207 26.535 27.740 0.003 0.000 1.987 92 C HN 0.224 8.441 8.230 0.002 0.015 0.492 93 D N -0.144 120.257 120.400 0.002 0.000 2.144 93 D HA -0.250 4.391 4.640 0.002 0.000 0.199 93 D C 2.077 178.378 176.300 0.002 0.000 0.984 93 D CA 3.500 57.501 54.000 0.002 0.000 0.834 93 D CB -0.594 40.207 40.800 0.002 0.000 0.955 93 D HN -0.464 7.827 8.370 0.002 0.080 0.465 94 V N 0.301 120.216 119.914 0.001 0.000 2.295 94 V HA -0.439 3.682 4.120 0.001 0.000 0.246 94 V C 1.584 177.679 176.094 0.001 0.000 1.049 94 V CA 4.671 66.971 62.300 0.001 0.000 1.024 94 V CB -0.156 31.668 31.823 0.001 0.000 0.648 94 V HN -0.550 7.545 8.190 0.002 0.096 0.447 95 L N -0.665 120.559 121.223 0.001 0.000 2.046 95 L HA -0.392 3.949 4.340 0.001 0.000 0.208 95 L C 1.624 178.495 176.870 0.001 0.000 1.077 95 L CA 3.209 58.049 54.840 0.002 0.000 0.747 95 L CB -0.434 41.626 42.059 0.002 0.000 0.896 95 L HN -0.695 7.536 8.230 0.002 0.000 0.432 96 V N -1.192 118.723 119.914 0.001 0.000 2.287 96 V HA -0.551 3.569 4.120 0.001 0.000 0.248 96 V C 2.125 178.219 176.094 0.001 0.000 1.053 96 V CA 4.329 66.630 62.300 0.001 0.000 1.027 96 V CB -1.070 30.753 31.823 0.001 0.000 0.646 96 V HN -0.006 8.185 8.190 0.002 0.000 0.447 97 Q N -0.390 119.411 119.800 0.001 0.000 2.084 97 Q HA -0.357 3.983 4.340 0.000 0.000 0.202 97 Q C 2.282 178.282 176.000 0.000 0.000 0.978 97 Q CA 2.840 58.644 55.803 0.000 0.000 0.844 97 Q CB -0.584 28.154 28.738 0.000 0.000 0.898 97 Q HN -0.323 7.948 8.270 0.001 0.000 0.426 98 A N -0.740 122.080 122.820 0.000 0.000 1.902 98 A HA -0.263 4.057 4.320 0.000 0.000 0.217 98 A C 2.058 179.642 177.584 0.000 0.000 1.181 98 A CA 3.076 55.113 52.037 0.000 0.000 0.623 98 A CB -0.583 18.418 19.000 0.001 0.000 0.818 98 A HN -0.448 7.703 8.150 0.001 0.000 0.443 99 L N -1.973 119.250 121.223 0.000 0.000 2.005 99 L HA -0.349 3.992 4.340 0.000 0.000 0.207 99 L C 2.196 179.065 176.870 -0.001 0.000 1.072 99 L CA 2.986 57.826 54.840 0.000 0.000 0.744 99 L CB 0.001 42.060 42.059 0.000 0.000 0.895 99 L HN -0.399 7.832 8.230 0.001 0.000 0.433 100 L N -4.065 117.158 121.223 -0.001 0.000 2.217 100 L HA -0.269 4.069 4.340 -0.003 0.000 0.211 100 L C 1.770 178.639 176.870 -0.003 0.000 1.107 100 L CA 3.247 58.085 54.840 -0.002 0.000 0.783 100 L CB -0.547 41.511 42.059 -0.002 0.000 0.919 100 L HN -0.318 7.912 8.230 -0.001 0.000 0.442 101 E N 0.560 120.759 120.200 -0.002 0.000 2.153 101 E HA -0.261 4.088 4.350 -0.003 0.000 0.194 101 E C 2.753 179.351 176.600 -0.003 0.000 0.988 101 E CA 2.840 59.238 56.400 -0.002 0.000 0.811 101 E CB -0.048 29.651 29.700 -0.002 0.000 0.746 101 E HN -0.538 7.810 8.360 -0.001 0.011 0.466 102 V N 0.028 119.941 119.914 -0.003 0.000 2.427 102 V HA -0.421 3.697 4.120 -0.003 0.000 0.248 102 V C 1.812 177.902 176.094 -0.006 0.000 1.051 102 V CA 4.077 66.375 62.300 -0.003 0.000 1.048 102 V CB -0.334 31.488 31.823 -0.002 0.000 0.666 102 V HN -0.355 7.750 8.190 -0.002 0.084 0.456 103 V N 0.282 120.193 119.914 -0.007 0.000 2.295 103 V HA -0.493 3.620 4.120 -0.012 0.000 0.246 103 V C 1.927 178.014 176.094 -0.010 0.000 1.049 103 V CA 3.596 65.891 62.300 -0.009 0.000 1.024 103 V CB -1.176 30.642 31.823 -0.008 0.000 0.648 103 V HN -0.455 7.641 8.190 -0.005 0.091 0.447 104 S N 0.495 116.190 115.700 -0.008 0.000 2.382 104 S HA -0.346 4.119 4.470 -0.008 0.000 0.228 104 S C 2.010 176.605 174.600 -0.008 0.000 1.027 104 S CA 3.467 61.663 58.200 -0.007 0.000 0.991 104 S CB -0.502 62.695 63.200 -0.005 0.000 0.823 104 S HN -0.170 8.137 8.310 -0.006 0.000 0.469 105 A N 2.657 125.472 122.820 -0.008 0.000 1.902 105 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 105 A C 1.855 179.432 177.584 -0.012 0.000 1.181 105 A CA 2.656 54.688 52.037 -0.008 0.000 0.623 105 A CB -0.504 18.493 19.000 -0.006 0.000 0.818 105 A HN -0.453 7.693 8.150 -0.007 0.000 0.443 106 L N -2.366 118.849 121.223 -0.014 0.000 2.093 106 L HA -0.365 3.962 4.340 -0.022 0.000 0.208 106 L C 2.295 179.151 176.870 -0.023 0.000 1.085 106 L CA 2.787 57.614 54.840 -0.021 0.000 0.755 106 L CB -0.419 41.624 42.059 -0.026 0.000 0.904 106 L HN -0.383 7.839 8.230 -0.013 0.000 0.435 107 V N -0.097 119.806 119.914 -0.018 0.000 2.343 107 V HA -0.538 3.570 4.120 -0.020 0.000 0.247 107 V C 2.171 178.256 176.094 -0.015 0.000 1.051 107 V CA 4.301 66.590 62.300 -0.017 0.000 1.036 107 V CB -1.119 30.696 31.823 -0.013 0.000 0.654 107 V HN -0.137 7.962 8.190 -0.016 0.081 0.451 108 S N 0.750 116.442 115.700 -0.013 0.000 2.382 108 S HA -0.333 4.131 4.470 -0.010 0.000 0.228 108 S C 2.283 176.875 174.600 -0.012 0.000 1.027 108 S CA 4.252 62.446 58.200 -0.011 0.000 0.991 108 S CB -0.362 62.833 63.200 -0.009 0.000 0.823 108 S HN -0.443 7.784 8.310 -0.012 0.075 0.469 109 I N 2.309 122.869 120.570 -0.015 0.000 2.226 109 I HA -0.408 3.754 4.170 -0.014 0.000 0.245 109 I C 2.032 178.137 176.117 -0.020 0.000 1.100 109 I CA 3.719 65.008 61.300 -0.017 0.000 1.374 109 I CB -0.123 37.865 38.000 -0.021 0.000 1.057 109 I HN -0.565 7.554 8.210 -0.016 0.082 0.413 110 L N -0.877 120.332 121.223 -0.023 0.000 2.046 110 L HA -0.240 4.083 4.340 -0.029 0.000 0.208 110 L C 3.183 180.042 176.870 -0.018 0.000 1.077 110 L CA 2.354 57.179 54.840 -0.025 0.000 0.747 110 L CB -0.340 41.703 42.059 -0.027 0.000 0.896 110 L HN -0.196 7.948 8.230 -0.024 0.072 0.432 111 G N -2.747 106.044 108.800 -0.014 0.000 2.408 111 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.217 111 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.217 111 G C 0.886 175.780 174.900 -0.009 0.000 1.150 111 G CA 1.795 46.889 45.100 -0.011 0.000 0.776 111 G HN -0.179 8.102 8.290 -0.015 0.000 0.542 112 S N 0.408 116.102 115.700 -0.010 0.000 2.436 112 S HA -0.050 4.416 4.470 -0.007 0.000 0.228 112 S C 0.436 175.031 174.600 -0.009 0.000 1.014 112 S CA 1.139 59.334 58.200 -0.008 0.000 0.950 112 S CB 0.756 63.952 63.200 -0.008 0.000 0.784 112 S HN -0.449 7.855 8.310 -0.011 0.000 0.504 113 S N 1.830 117.522 115.700 -0.012 0.000 2.693 113 S HA 0.113 4.577 4.470 -0.010 0.000 0.276 113 S C -0.567 174.025 174.600 -0.013 0.000 1.192 113 S CA -0.578 57.614 58.200 -0.013 0.000 0.994 113 S CB 1.801 64.990 63.200 -0.018 0.000 1.012 113 S HN -0.399 7.770 8.310 -0.014 0.133 0.550 114 S N 0.354 116.047 115.700 -0.012 0.000 2.525 114 S HA 0.196 4.660 4.470 -0.009 0.000 0.290 114 S C -0.233 174.359 174.600 -0.012 0.000 1.152 114 S CA -0.068 58.126 58.200 -0.010 0.000 1.072 114 S CB 1.052 64.248 63.200 -0.006 0.000 1.027 114 S HN 0.047 8.351 8.310 -0.011 0.000 0.500 115 I N 2.882 123.446 120.570 -0.010 0.000 2.331 115 I HA 0.102 4.261 4.170 -0.018 0.000 0.292 115 I C 0.319 176.433 176.117 -0.005 0.000 0.998 115 I CA 0.072 61.365 61.300 -0.011 0.000 1.267 115 I CB 0.763 38.757 38.000 -0.010 0.000 1.386 115 I HN 0.266 8.471 8.210 -0.008 0.000 0.476 116 G N 5.592 114.389 108.800 -0.004 0.000 3.392 116 G HA2 0.251 4.213 3.960 0.004 0.000 0.188 116 G HA3 0.251 4.213 3.960 0.004 0.000 0.188 116 G C -1.287 173.619 174.900 0.010 0.000 1.485 116 G CA -0.034 45.068 45.100 0.003 0.000 0.943 116 G HN 0.063 8.347 8.290 -0.010 0.000 0.627 117 Q N 1.065 120.874 119.800 0.016 0.000 2.296 117 Q HA 0.129 4.485 4.340 0.027 0.000 0.257 117 Q C -0.586 175.436 176.000 0.036 0.000 0.942 117 Q CA -0.749 55.070 55.803 0.027 0.000 0.939 117 Q CB 0.901 29.656 28.738 0.028 0.000 1.198 117 Q HN 0.064 8.343 8.270 0.015 0.000 0.429 118 I N 4.193 124.795 120.570 0.053 0.000 2.436 118 I HA -0.102 4.088 4.170 0.032 0.000 0.289 118 I C -0.164 176.020 176.117 0.111 0.000 1.083 118 I CA -1.070 60.273 61.300 0.071 0.000 1.372 118 I CB -0.925 37.141 38.000 0.111 0.000 1.408 118 I HN 0.319 8.562 8.210 0.054 0.000 0.516 119 N N 8.646 127.403 118.700 0.096 0.000 2.508 119 N HA -0.055 4.762 4.740 0.129 0.000 0.253 119 N C -0.179 175.425 175.510 0.156 0.000 1.145 119 N CA -0.159 52.969 53.050 0.130 0.000 0.973 119 N CB -0.070 38.499 38.487 0.137 0.000 1.305 119 N HN 0.337 8.755 8.380 0.063 0.000 0.506 120 Y N 6.675 127.004 120.300 0.049 0.000 2.242 120 Y HA -0.244 4.332 4.550 0.044 0.000 0.291 120 Y C 1.659 177.594 175.900 0.058 0.000 1.137 120 Y CA 2.680 60.807 58.100 0.045 0.000 1.181 120 Y CB 0.544 39.021 38.460 0.027 0.000 0.989 120 Y HN -0.210 8.244 8.280 0.290 0.000 0.527 121 G N -1.072 107.852 108.800 0.206 0.000 2.408 121 G HA2 -0.374 3.678 3.960 0.154 0.000 0.217 121 G HA3 -0.374 3.653 3.960 0.113 0.000 0.217 121 G C 0.495 175.437 174.900 0.070 0.000 1.150 121 G CA 1.103 46.282 45.100 0.131 0.000 0.776 121 G HN 0.061 8.461 8.290 0.214 0.019 0.542 122 A N 0.668 123.540 122.820 0.087 0.000 2.235 122 A HA 0.009 4.318 4.320 -0.019 0.000 0.208 122 A C 0.521 178.191 177.584 0.142 0.000 1.172 122 A CA 0.603 52.674 52.037 0.056 0.000 0.786 122 A CB -0.437 18.608 19.000 0.075 0.000 0.804 122 A HN -0.183 8.309 8.150 0.118 -0.271 0.479 123 S N -0.432 115.345 115.700 0.128 0.000 2.383 123 S HA -0.410 4.249 4.470 0.315 0.000 0.229 123 S C 1.737 176.391 174.600 0.090 0.000 1.030 123 S CA 3.511 61.783 58.200 0.119 0.000 1.002 123 S CB -0.497 62.605 63.200 -0.163 0.000 0.829 123 S HN -0.448 7.703 8.310 0.047 0.188 0.467 124 A N 1.024 123.855 122.820 0.018 0.000 1.933 124 A HA -0.181 4.140 4.320 0.002 0.000 0.218 124 A C 1.652 179.225 177.584 -0.019 0.000 1.175 124 A CA 2.469 54.506 52.037 -0.000 0.000 0.628 124 A CB -0.791 18.205 19.000 -0.008 0.000 0.814 124 A HN -0.316 7.828 8.150 0.004 0.008 0.444 125 Q N -0.364 119.390 119.800 -0.076 0.000 2.084 125 Q HA -0.305 4.139 4.340 -0.126 -0.180 0.202 125 Q C 2.564 178.446 176.000 -0.196 0.000 0.978 125 Q CA 2.856 58.549 55.803 -0.184 0.000 0.844 125 Q CB 0.037 28.578 28.738 -0.327 0.000 0.898 125 Q HN -0.445 7.655 8.270 -0.065 0.131 0.426 126 Y N -2.818 117.464 120.300 -0.031 0.000 2.274 126 Y HA -0.170 4.366 4.550 -0.024 0.000 0.290 126 Y C 2.411 178.293 175.900 -0.030 0.000 1.145 126 Y CA 2.805 60.887 58.100 -0.030 0.000 1.203 126 Y CB -0.481 37.956 38.460 -0.038 0.000 0.984 126 Y HN -0.356 7.847 8.280 -0.128 0.000 0.533 127 T N 2.019 116.638 114.554 0.108 0.000 2.746 127 T HA -0.468 3.913 4.350 0.052 0.000 0.267 127 T C 1.944 176.658 174.700 0.023 0.000 1.039 127 T CA 5.265 67.394 62.100 0.049 0.000 1.142 127 T CB -0.562 68.320 68.868 0.023 0.000 0.866 127 T HN -0.314 7.902 8.240 0.113 0.092 0.444 128 Q N 1.022 120.823 119.800 0.001 0.000 2.170 128 Q HA -0.347 3.988 4.340 -0.007 0.000 0.203 128 Q C 2.425 178.421 176.000 -0.006 0.000 0.976 128 Q CA 3.065 58.860 55.803 -0.012 0.000 0.858 128 Q CB -0.300 28.418 28.738 -0.035 0.000 0.907 128 Q HN -0.441 7.736 8.270 -0.009 0.088 0.433 129 M N -0.239 119.363 119.600 0.002 0.000 2.086 129 M HA -0.380 4.315 4.480 -0.001 -0.215 0.261 129 M C 2.414 178.728 176.300 0.024 0.000 1.067 129 M CA 4.066 59.375 55.300 0.016 0.000 1.116 129 M CB 0.174 32.804 32.600 0.050 0.000 1.348 129 M HN -0.500 7.675 8.290 0.001 0.116 0.407 130 V N -0.729 119.205 119.914 0.034 0.000 2.307 130 V HA -0.357 3.777 4.120 0.024 0.000 0.245 130 V C 2.358 178.460 176.094 0.014 0.000 1.045 130 V CA 4.285 66.600 62.300 0.025 0.000 1.024 130 V CB -0.592 31.246 31.823 0.025 0.000 0.651 130 V HN -0.468 7.751 8.190 0.047 0.000 0.449 131 G N -2.261 106.545 108.800 0.010 0.000 2.442 131 G HA2 -0.395 3.568 3.960 0.005 0.000 0.219 131 G HA3 -0.395 3.567 3.960 0.003 0.000 0.219 131 G C 1.140 176.042 174.900 0.003 0.000 1.141 131 G CA 2.225 47.328 45.100 0.005 0.000 0.763 131 G HN -0.258 8.040 8.290 0.013 0.000 0.554 132 Q N 1.838 121.639 119.800 0.002 0.000 2.084 132 Q HA -0.372 3.967 4.340 -0.002 0.000 0.202 132 Q C 2.667 178.669 176.000 0.002 0.000 0.978 132 Q CA 3.369 59.171 55.803 -0.000 0.000 0.844 132 Q CB 0.044 28.780 28.738 -0.003 0.000 0.898 132 Q HN 0.072 8.249 8.270 0.003 0.095 0.426 133 S N 0.042 115.745 115.700 0.006 0.000 2.382 133 S HA -0.234 4.239 4.470 0.005 0.000 0.228 133 S C 1.953 176.555 174.600 0.004 0.000 1.027 133 S CA 3.301 61.505 58.200 0.006 0.000 0.991 133 S CB -0.393 62.812 63.200 0.009 0.000 0.823 133 S HN -0.393 7.845 8.310 0.008 0.077 0.469 134 V N 2.831 122.748 119.914 0.004 0.000 2.295 134 V HA -0.508 3.614 4.120 0.003 0.000 0.246 134 V C 1.668 177.763 176.094 0.002 0.000 1.049 134 V CA 3.906 66.208 62.300 0.003 0.000 1.024 134 V CB -0.903 30.922 31.823 0.003 0.000 0.648 134 V HN -0.537 7.648 8.190 0.005 0.008 0.447 135 A N -1.143 121.677 122.820 0.001 0.000 1.877 135 A HA -0.394 3.926 4.320 0.001 0.000 0.216 135 A C 2.325 179.909 177.584 0.000 0.000 1.186 135 A CA 3.293 55.330 52.037 0.001 0.000 0.620 135 A CB -0.638 18.361 19.000 -0.000 0.000 0.822 135 A HN -0.364 7.787 8.150 0.002 0.000 0.443 136 Q N -2.066 117.735 119.800 0.000 0.000 2.079 136 Q HA -0.390 3.950 4.340 -0.000 0.000 0.200 136 Q C 2.560 178.560 176.000 0.001 0.000 0.974 136 Q CA 2.939 58.742 55.803 0.000 0.000 0.840 136 Q CB 0.019 28.757 28.738 0.000 0.000 0.898 136 Q HN -0.160 8.110 8.270 0.001 0.000 0.430 137 A N -0.802 122.019 122.820 0.001 0.000 1.898 137 A HA -0.190 4.131 4.320 0.002 0.000 0.216 137 A C 1.479 179.064 177.584 0.001 0.000 1.181 137 A CA 2.634 54.672 52.037 0.002 0.000 0.620 137 A CB -0.193 18.808 19.000 0.002 0.000 0.819 137 A HN -0.391 7.760 8.150 0.002 0.000 0.442 138 L N -4.581 116.643 121.223 0.001 0.000 2.567 138 L HA -0.088 4.253 4.340 0.001 0.000 0.225 138 L C 1.247 178.118 176.870 0.001 0.000 1.119 138 L CA 0.693 55.533 54.840 0.001 0.000 0.871 138 L CB -0.003 42.057 42.059 0.001 0.000 1.036 138 L HN -0.528 7.702 8.230 0.001 0.000 0.459 139 A N -1.972 120.849 122.820 0.000 0.000 1.929 139 A HA -0.074 4.246 4.320 0.000 0.000 0.216 139 A C 0.513 178.097 177.584 0.000 0.000 1.176 139 A CA 0.813 52.850 52.037 0.000 0.000 0.628 139 A CB 0.490 19.489 19.000 -0.000 0.000 0.816 139 A HN -0.545 7.450 8.150 0.001 0.156 0.444 140 G N 0.000 108.800 108.800 0.000 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 140 G CA 0.000 45.100 45.100 0.000 0.000 0.502 140 G HN 0.000 8.290 8.290 0.000 0.000 0.925