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 1dxu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 H N 3.789 122.829 119.070 -0.049 0.000 2.820 2 H HA 0.584 5.141 4.556 0.002 0.000 0.278 2 H C -1.928 173.371 175.328 -0.049 0.000 1.142 2 H CA -0.167 55.855 56.048 -0.044 0.000 1.346 2 H CB 0.579 30.321 29.762 -0.034 0.000 1.438 2 H HN 0.634 8.914 8.280 0.000 0.000 0.473 3 L N 4.481 125.515 121.223 -0.315 0.000 2.386 3 L HA 0.185 4.527 4.340 0.004 0.000 0.271 3 L C 0.663 177.332 176.870 -0.335 0.000 0.993 3 L CA -0.885 53.772 54.840 -0.305 0.000 0.819 3 L CB 2.374 44.320 42.059 -0.189 0.000 1.294 3 L HN 0.628 8.858 8.230 0.000 0.000 0.414 4 T N -0.870 113.511 114.554 -0.288 0.000 2.860 4 T HA 0.217 4.569 4.350 0.004 0.000 0.299 4 T C -1.868 172.752 174.700 -0.133 0.000 1.045 4 T CA -1.361 60.620 62.100 -0.199 0.000 1.071 4 T CB 1.186 69.970 68.868 -0.139 0.000 0.985 4 T HN 0.339 8.579 8.240 0.000 0.000 0.537 5 P HA -0.155 4.265 4.420 0.000 0.000 0.216 5 P C 1.534 178.794 177.300 -0.068 0.000 1.154 5 P CA 1.218 64.275 63.100 -0.073 0.000 0.865 5 P CB 0.050 31.718 31.700 -0.052 0.000 0.789 6 E N 0.066 120.228 120.200 -0.064 0.000 2.106 6 E HA -0.173 4.179 4.350 0.004 0.000 0.192 6 E C 1.885 178.446 176.600 -0.064 0.000 0.984 6 E CA 1.053 57.420 56.400 -0.054 0.000 0.806 6 E CB -0.699 28.974 29.700 -0.045 0.000 0.750 6 E HN 0.489 8.849 8.360 0.000 0.000 0.458 7 E N 1.122 121.271 120.200 -0.086 0.000 2.072 7 E HA -0.105 4.248 4.350 0.004 0.000 0.191 7 E C 2.160 178.688 176.600 -0.119 0.000 0.985 7 E CA 0.640 56.978 56.400 -0.103 0.000 0.801 7 E CB 0.027 29.653 29.700 -0.124 0.000 0.750 7 E HN 0.092 8.452 8.360 0.000 0.000 0.452 8 K N 0.714 121.043 120.400 -0.118 0.000 2.002 8 K HA -0.130 4.193 4.320 0.004 0.000 0.209 8 K C 2.515 179.062 176.600 -0.087 0.000 1.048 8 K CA 1.624 57.839 56.287 -0.120 0.000 0.930 8 K CB -0.278 32.158 32.500 -0.107 0.000 0.714 8 K HN 0.121 8.371 8.250 0.000 0.000 0.438 9 S N 0.827 116.490 115.700 -0.062 0.000 2.399 9 S HA -0.123 4.349 4.470 0.004 0.000 0.231 9 S C 2.264 176.855 174.600 -0.014 0.000 1.022 9 S CA 1.118 59.298 58.200 -0.033 0.000 0.983 9 S CB -0.295 62.890 63.200 -0.026 0.000 0.803 9 S HN 0.309 8.619 8.310 0.000 0.000 0.480 10 A N 1.686 124.492 122.820 -0.023 0.000 1.883 10 A HA 0.022 4.344 4.320 0.004 0.000 0.217 10 A C 2.446 180.076 177.584 0.077 0.000 1.186 10 A CA 1.812 53.858 52.037 0.014 0.000 0.624 10 A CB -1.199 17.798 19.000 -0.006 0.000 0.822 10 A HN 0.447 8.597 8.150 0.000 0.000 0.444 11 V N -0.655 119.239 119.914 -0.032 0.000 2.270 11 V HA -0.219 3.904 4.120 0.004 0.000 0.245 11 V C 2.763 178.918 176.094 0.102 0.000 1.043 11 V CA 2.510 64.734 62.300 -0.128 0.000 1.014 11 V CB -1.243 30.306 31.823 -0.457 0.000 0.645 11 V HN 0.593 8.783 8.190 0.000 0.000 0.447 12 T N 0.245 114.818 114.554 0.032 0.000 2.720 12 T HA -0.186 4.167 4.350 0.004 0.000 0.268 12 T C 2.016 176.802 174.700 0.143 0.000 1.037 12 T CA 1.718 63.868 62.100 0.084 0.000 1.144 12 T CB -0.427 68.447 68.868 0.010 0.000 0.864 12 T HN 0.567 8.807 8.240 0.000 0.000 0.444 13 A N 1.410 124.289 122.820 0.099 0.000 1.877 13 A HA 0.014 4.336 4.320 0.004 0.000 0.216 13 A C 2.298 179.927 177.584 0.074 0.000 1.186 13 A CA 1.057 53.138 52.037 0.073 0.000 0.620 13 A CB -0.838 18.186 19.000 0.040 0.000 0.822 13 A HN 0.429 8.579 8.150 0.000 0.000 0.443 14 L N -1.306 119.985 121.223 0.115 0.000 2.056 14 L HA -0.152 4.191 4.340 0.004 0.000 0.207 14 L C 2.367 179.272 176.870 0.058 0.000 1.078 14 L CA 1.769 56.602 54.840 -0.012 0.000 0.749 14 L CB -0.715 41.386 42.059 0.070 0.000 0.901 14 L HN 0.772 9.002 8.230 0.000 0.000 0.433 15 W N 0.873 122.232 121.300 0.097 0.000 2.374 15 W HA -0.153 4.510 4.660 0.004 0.000 0.288 15 W C 1.951 178.516 176.519 0.077 0.000 1.218 15 W CA 1.276 58.699 57.345 0.131 0.000 1.245 15 W CB -0.247 29.330 29.460 0.195 0.000 1.126 15 W HN 0.303 8.483 8.180 0.000 0.000 0.545 16 G N 0.683 109.568 108.800 0.141 0.000 2.462 16 G HA2 -0.287 3.676 3.960 0.004 0.000 0.220 16 G HA3 -0.287 3.676 3.960 0.004 0.000 0.220 16 G C 1.413 176.307 174.900 -0.011 0.000 1.121 16 G CA 0.773 45.908 45.100 0.058 0.000 0.758 16 G HN 0.282 8.572 8.290 0.000 0.000 0.559 17 K N -0.298 120.085 120.400 -0.029 0.000 2.404 17 K HA 0.258 4.580 4.320 0.004 0.000 0.194 17 K C 0.049 176.663 176.600 0.023 0.000 1.023 17 K CA -0.308 55.997 56.287 0.031 0.000 1.094 17 K CB 1.074 33.640 32.500 0.110 0.000 0.841 17 K HN 0.116 8.366 8.250 0.000 0.000 0.523 18 V N 2.943 122.737 119.914 -0.201 0.000 2.530 18 V HA 0.024 4.146 4.120 0.004 0.000 0.282 18 V C 0.050 175.940 176.094 -0.341 0.000 1.048 18 V CA -0.868 61.209 62.300 -0.371 0.000 0.997 18 V CB 0.948 32.231 31.823 -0.901 0.000 0.987 18 V HN 0.253 8.443 8.190 0.000 0.000 0.477 19 N N 4.861 123.396 118.700 -0.275 0.000 2.439 19 N HA 0.112 4.854 4.740 0.004 0.000 0.243 19 N C 0.722 176.107 175.510 -0.208 0.000 1.088 19 N CA 0.008 52.947 53.050 -0.185 0.000 0.940 19 N CB 1.478 39.891 38.487 -0.125 0.000 1.180 19 N HN 0.355 8.735 8.380 0.000 0.000 0.505 20 V N 3.105 122.916 119.914 -0.172 0.000 2.380 20 V HA -0.258 3.864 4.120 0.004 0.000 0.251 20 V C 1.381 177.443 176.094 -0.054 0.000 1.063 20 V CA 1.849 64.088 62.300 -0.100 0.000 1.055 20 V CB -0.371 31.466 31.823 0.024 0.000 0.657 20 V HN 0.608 8.798 8.190 0.000 0.000 0.455 21 D N -0.390 119.982 120.400 -0.046 0.000 2.092 21 D HA -0.199 4.443 4.640 0.004 0.000 0.193 21 D C 2.186 178.457 176.300 -0.048 0.000 0.994 21 D CA 1.691 55.672 54.000 -0.030 0.000 0.828 21 D CB -0.222 40.565 40.800 -0.023 0.000 0.963 21 D HN 0.560 8.930 8.370 0.000 0.000 0.450 22 E N 0.106 120.263 120.200 -0.072 0.000 2.047 22 E HA -0.119 4.234 4.350 0.004 0.000 0.191 22 E C 2.111 178.653 176.600 -0.097 0.000 0.987 22 E CA 0.631 56.984 56.400 -0.078 0.000 0.799 22 E CB 0.175 29.826 29.700 -0.083 0.000 0.752 22 E HN -0.013 8.347 8.360 0.000 0.000 0.449 23 V N 0.316 120.141 119.914 -0.149 0.000 2.427 23 V HA -0.158 3.964 4.120 0.004 0.000 0.248 23 V C 2.287 178.326 176.094 -0.091 0.000 1.051 23 V CA 1.776 63.979 62.300 -0.162 0.000 1.048 23 V CB -0.741 30.926 31.823 -0.261 0.000 0.666 23 V HN 0.485 8.675 8.190 0.000 0.000 0.456 24 G N 0.255 109.018 108.800 -0.062 0.000 2.446 24 G HA2 -0.190 3.772 3.960 0.004 0.000 0.217 24 G HA3 -0.190 3.772 3.960 0.004 0.000 0.217 24 G C 1.643 176.525 174.900 -0.029 0.000 1.168 24 G CA 0.995 46.079 45.100 -0.027 0.000 0.771 24 G HN 0.574 8.864 8.290 0.000 0.000 0.551 25 G N 0.031 108.813 108.800 -0.031 0.000 2.418 25 G HA2 -0.127 3.836 3.960 0.004 0.000 0.217 25 G HA3 -0.127 3.836 3.960 0.004 0.000 0.217 25 G C 1.646 176.528 174.900 -0.029 0.000 1.158 25 G CA 1.057 46.142 45.100 -0.025 0.000 0.771 25 G HN 0.393 8.683 8.290 0.000 0.000 0.545 26 E N 0.610 120.788 120.200 -0.038 0.000 2.047 26 E HA -0.065 4.287 4.350 0.004 0.000 0.191 26 E C 2.987 179.563 176.600 -0.039 0.000 0.987 26 E CA 0.966 57.344 56.400 -0.036 0.000 0.799 26 E CB -0.257 29.424 29.700 -0.032 0.000 0.752 26 E HN 0.313 8.673 8.360 0.000 0.000 0.449 27 A N 1.242 124.036 122.820 -0.042 0.000 1.865 27 A HA -0.193 4.130 4.320 0.004 0.000 0.217 27 A C 2.247 179.820 177.584 -0.019 0.000 1.191 27 A CA 1.406 53.421 52.037 -0.036 0.000 0.623 27 A CB -0.765 18.205 19.000 -0.050 0.000 0.826 27 A HN 0.266 8.416 8.150 0.000 0.000 0.444 28 L N -0.010 121.203 121.223 -0.016 0.000 2.046 28 L HA -0.015 4.327 4.340 0.004 0.000 0.208 28 L C 2.462 179.316 176.870 -0.027 0.000 1.077 28 L CA 2.253 57.087 54.840 -0.009 0.000 0.747 28 L CB -0.955 41.099 42.059 -0.008 0.000 0.896 28 L HN 0.332 8.562 8.230 0.000 0.000 0.432 29 G N -0.908 107.873 108.800 -0.031 0.000 2.446 29 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 29 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 29 G C 1.754 176.626 174.900 -0.046 0.000 1.168 29 G CA 0.791 45.870 45.100 -0.036 0.000 0.771 29 G HN 0.373 8.663 8.290 0.000 0.000 0.551 30 R N -0.569 119.901 120.500 -0.050 0.000 2.096 30 R HA 0.023 4.366 4.340 0.004 0.000 0.235 30 R C 2.506 178.765 176.300 -0.068 0.000 1.127 30 R CA 1.025 57.081 56.100 -0.073 0.000 0.968 30 R CB -0.485 29.769 30.300 -0.077 0.000 0.861 30 R HN 0.387 8.657 8.270 0.000 0.000 0.440 31 L N 0.794 122.011 121.223 -0.009 0.000 2.012 31 L HA -0.171 4.171 4.340 0.004 0.000 0.210 31 L C 1.825 178.693 176.870 -0.005 0.000 1.073 31 L CA 1.670 56.544 54.840 0.057 0.000 0.748 31 L CB -0.314 41.798 42.059 0.087 0.000 0.891 31 L HN 0.061 8.291 8.230 0.000 0.000 0.431 32 L N -1.373 119.837 121.223 -0.021 0.000 2.201 32 L HA -0.102 4.240 4.340 0.004 0.000 0.212 32 L C 2.255 179.079 176.870 -0.076 0.000 1.105 32 L CA 1.122 55.945 54.840 -0.027 0.000 0.775 32 L CB -0.707 41.345 42.059 -0.010 0.000 0.913 32 L HN 0.132 8.362 8.230 0.000 0.000 0.440 33 V N -2.110 117.741 119.914 -0.105 0.000 2.374 33 V HA -0.116 4.006 4.120 0.004 0.000 0.241 33 V C 2.251 178.215 176.094 -0.217 0.000 1.034 33 V CA 1.033 63.257 62.300 -0.127 0.000 1.037 33 V CB -0.079 31.678 31.823 -0.110 0.000 0.682 33 V HN 0.151 8.341 8.190 0.000 0.000 0.463 34 V N -1.299 118.416 119.914 -0.331 0.000 2.453 34 V HA -0.119 4.003 4.120 0.004 0.000 0.247 34 V C 0.727 176.282 176.094 -0.897 0.000 1.048 34 V CA 1.381 63.310 62.300 -0.618 0.000 1.049 34 V CB -0.573 30.808 31.823 -0.737 0.000 0.672 34 V HN 0.613 8.803 8.190 0.000 0.000 0.457 35 Y N 0.150 120.196 120.300 -0.424 0.000 2.748 35 Y HA 0.393 4.956 4.550 0.020 0.000 0.359 35 Y C -1.730 173.645 175.900 -0.874 0.000 1.030 35 Y CA -3.018 54.469 58.100 -1.020 0.000 1.169 35 Y CB 0.483 38.313 38.460 -1.050 0.000 1.127 35 Y HN 0.128 8.408 8.280 0.000 0.000 0.644 36 P HA -0.184 4.236 4.420 0.000 0.000 0.221 36 P C 1.181 178.483 177.300 0.003 0.000 1.145 36 P CA 1.495 64.530 63.100 -0.109 0.000 0.795 36 P CB -0.041 31.664 31.700 0.008 0.000 0.775 37 W N 1.168 122.521 121.300 0.087 0.000 2.421 37 W HA -0.115 4.539 4.660 -0.009 0.000 0.270 37 W C 1.633 178.171 176.519 0.033 0.000 1.233 37 W CA 1.584 58.951 57.345 0.036 0.000 1.226 37 W CB -2.577 26.901 29.460 0.030 0.000 1.121 37 W HN -0.038 8.142 8.180 0.000 0.000 0.579 38 T N -1.500 112.996 114.554 -0.096 0.000 3.051 38 T HA -0.159 4.194 4.350 0.004 0.000 0.269 38 T C 1.480 176.305 174.700 0.209 0.000 1.127 38 T CA 1.412 63.578 62.100 0.110 0.000 1.107 38 T CB -0.537 68.377 68.868 0.077 0.000 0.898 38 T HN 0.481 8.721 8.240 0.000 0.000 0.517 39 Q N 0.996 120.868 119.800 0.120 0.000 2.437 39 Q HA -0.039 4.303 4.340 0.004 0.000 0.210 39 Q C 2.486 178.485 176.000 -0.002 0.000 0.972 39 Q CA 0.815 56.714 55.803 0.160 0.000 0.903 39 Q CB -0.289 28.508 28.738 0.098 0.000 0.967 39 Q HN 0.758 9.028 8.270 0.000 0.000 0.486 40 R N -0.056 120.328 120.500 -0.194 0.000 2.200 40 R HA -0.134 4.208 4.340 0.004 0.000 0.234 40 R C 0.803 176.729 176.300 -0.623 0.000 1.127 40 R CA 1.311 57.162 56.100 -0.414 0.000 0.989 40 R CB -0.282 29.700 30.300 -0.531 0.000 0.869 40 R HN 0.181 8.451 8.270 0.000 0.000 0.459 41 F N -0.387 119.335 119.950 -0.381 0.000 2.776 41 F HA 0.246 4.772 4.527 -0.002 0.000 0.300 41 F C 0.335 175.486 175.800 -1.082 0.000 1.116 41 F CA -0.056 57.483 58.000 -0.770 0.000 1.375 41 F CB 0.353 38.709 39.000 -1.074 0.000 1.109 41 F HN -0.110 8.190 8.300 0.000 0.000 0.585 42 F N -0.482 119.351 119.950 -0.195 0.000 2.841 42 F HA 0.285 4.813 4.527 0.001 0.000 0.358 42 F C 1.392 177.062 175.800 -0.217 0.000 1.261 42 F CA -0.826 56.882 58.000 -0.486 0.000 1.233 42 F CB -0.319 38.229 39.000 -0.752 0.000 1.008 42 F HN -0.171 8.129 8.300 0.000 0.000 0.507 43 E N 0.207 120.397 120.200 -0.017 0.000 2.160 43 E HA -0.177 4.175 4.350 0.004 0.000 0.195 43 E C 2.095 178.764 176.600 0.114 0.000 0.991 43 E CA 1.615 58.040 56.400 0.041 0.000 0.810 43 E CB -0.152 29.549 29.700 0.001 0.000 0.742 43 E HN 0.414 8.774 8.360 0.000 0.000 0.466 44 S N -0.388 115.407 115.700 0.159 0.000 2.603 44 S HA 0.032 4.504 4.470 0.004 0.000 0.220 44 S C 1.319 176.151 174.600 0.386 0.000 0.967 44 S CA -0.227 58.110 58.200 0.227 0.000 0.920 44 S CB -0.254 63.069 63.200 0.205 0.000 0.773 44 S HN -0.016 8.294 8.310 0.000 0.000 0.529 45 F N 2.655 122.665 119.950 0.101 0.000 2.710 45 F HA 0.414 4.945 4.527 0.006 0.000 0.298 45 F C 1.848 177.676 175.800 0.047 0.000 1.137 45 F CA -0.218 57.829 58.000 0.078 0.000 1.444 45 F CB -0.382 38.672 39.000 0.091 0.000 1.111 45 F HN 0.533 8.833 8.300 0.000 0.000 0.580 46 G N -0.145 108.786 108.800 0.219 0.000 2.416 46 G HA2 -0.192 3.770 3.960 0.004 0.000 0.203 46 G HA3 -0.192 3.770 3.960 0.004 0.000 0.203 46 G C -1.144 173.821 174.900 0.108 0.000 1.227 46 G CA -0.559 44.611 45.100 0.117 0.000 1.041 46 G HN 0.060 8.350 8.290 0.000 0.000 0.546 47 D N 0.937 121.381 120.400 0.072 0.000 2.339 47 D HA 0.511 5.153 4.640 0.004 0.000 0.256 47 D C 1.216 177.553 176.300 0.061 0.000 1.214 47 D CA 0.077 54.111 54.000 0.056 0.000 0.877 47 D CB 0.317 41.138 40.800 0.035 0.000 1.111 47 D HN 0.461 8.831 8.370 0.000 0.000 0.478 48 L N 2.983 124.243 121.223 0.061 0.000 3.267 48 L HA 0.093 4.435 4.340 0.004 0.000 0.289 48 L C 1.895 178.786 176.870 0.034 0.000 1.260 48 L CA -0.183 54.689 54.840 0.055 0.000 1.034 48 L CB 0.178 42.284 42.059 0.078 0.000 1.413 48 L HN 0.358 8.588 8.230 0.000 0.000 0.594 49 S N -0.558 115.159 115.700 0.028 0.000 2.399 49 S HA -0.064 4.409 4.470 0.004 0.000 0.231 49 S C 1.034 175.640 174.600 0.010 0.000 1.022 49 S CA 1.161 59.373 58.200 0.020 0.000 0.983 49 S CB -0.333 62.878 63.200 0.018 0.000 0.803 49 S HN 0.517 8.827 8.310 0.000 0.000 0.480 50 T N -3.671 110.886 114.554 0.005 0.000 2.864 50 T HA 0.592 4.944 4.350 0.004 0.000 0.299 50 T C -2.814 171.879 174.700 -0.011 0.000 1.166 50 T CA -1.658 60.439 62.100 -0.004 0.000 1.007 50 T CB 1.463 70.329 68.868 -0.004 0.000 1.219 50 T HN -0.197 8.043 8.240 0.000 0.000 0.506 51 P HA -0.071 4.349 4.420 0.000 0.000 0.216 51 P C 1.081 178.366 177.300 -0.024 0.000 1.153 51 P CA 1.088 64.170 63.100 -0.030 0.000 0.858 51 P CB 0.035 31.710 31.700 -0.041 0.000 0.789 52 D N -0.791 119.598 120.400 -0.019 0.000 2.144 52 D HA -0.106 4.536 4.640 0.004 0.000 0.200 52 D C 1.954 178.248 176.300 -0.011 0.000 0.978 52 D CA 1.449 55.440 54.000 -0.016 0.000 0.833 52 D CB -0.273 40.518 40.800 -0.014 0.000 0.961 52 D HN 0.079 8.448 8.370 0.000 0.000 0.470 53 A N 1.002 123.819 122.820 -0.005 0.000 1.877 53 A HA -0.134 4.189 4.320 0.004 0.000 0.216 53 A C 2.585 180.173 177.584 0.005 0.000 1.186 53 A CA 1.153 53.192 52.037 0.002 0.000 0.620 53 A CB -0.824 18.181 19.000 0.009 0.000 0.822 53 A HN 0.107 8.257 8.150 0.000 0.000 0.443 54 V N 0.186 120.102 119.914 0.003 0.000 2.255 54 V HA -0.310 3.812 4.120 0.004 0.000 0.247 54 V C 2.716 178.807 176.094 -0.004 0.000 1.051 54 V CA 2.150 64.454 62.300 0.006 0.000 1.018 54 V CB -0.721 31.099 31.823 -0.005 0.000 0.641 54 V HN 0.514 8.704 8.190 0.000 0.000 0.445 55 M N 0.529 120.120 119.600 -0.015 0.000 2.159 55 M HA -0.047 4.435 4.480 0.004 0.000 0.263 55 M C 2.151 178.441 176.300 -0.018 0.000 1.063 55 M CA 2.007 57.295 55.300 -0.020 0.000 1.110 55 M CB -1.719 30.866 32.600 -0.026 0.000 1.374 55 M HN 0.449 8.739 8.290 0.000 0.000 0.411 56 G N 0.071 108.862 108.800 -0.015 0.000 2.985 56 G HA2 -0.086 3.876 3.960 0.004 0.000 0.209 56 G HA3 -0.086 3.876 3.960 0.004 0.000 0.209 56 G C 0.630 175.518 174.900 -0.019 0.000 1.165 56 G CA -0.231 44.859 45.100 -0.017 0.000 0.776 56 G HN 0.387 8.677 8.290 0.000 0.000 0.541 57 N N 1.456 120.147 118.700 -0.016 0.000 2.452 57 N HA 0.088 4.830 4.740 0.004 0.000 0.266 57 N C -1.087 174.391 175.510 -0.054 0.000 1.209 57 N CA -1.597 51.438 53.050 -0.024 0.000 0.929 57 N CB 2.139 40.628 38.487 0.004 0.000 1.063 57 N HN -0.024 8.356 8.380 0.000 0.000 0.472 58 P HA -0.096 4.324 4.420 0.000 0.000 0.219 58 P C 0.639 177.848 177.300 -0.150 0.000 1.150 58 P CA 1.312 64.361 63.100 -0.086 0.000 0.814 58 P CB 0.485 32.142 31.700 -0.071 0.000 0.787 59 K N -0.355 119.893 120.400 -0.254 0.000 2.148 59 K HA -0.025 4.298 4.320 0.004 0.000 0.204 59 K C 2.112 178.399 176.600 -0.522 0.000 1.050 59 K CA 0.838 56.793 56.287 -0.554 0.000 0.942 59 K CB -0.557 31.384 32.500 -0.932 0.000 0.724 59 K HN -0.035 8.215 8.250 0.000 0.000 0.446 60 V N 1.921 121.708 119.914 -0.213 0.000 2.307 60 V HA -0.255 3.867 4.120 0.004 0.000 0.245 60 V C 1.994 178.097 176.094 0.016 0.000 1.045 60 V CA 1.707 64.025 62.300 0.030 0.000 1.024 60 V CB -0.330 31.522 31.823 0.048 0.000 0.651 60 V HN 0.281 8.471 8.190 0.000 0.000 0.449 61 K N 0.258 120.640 120.400 -0.030 0.000 2.057 61 K HA -0.131 4.192 4.320 0.004 0.000 0.207 61 K C 2.319 178.914 176.600 -0.008 0.000 1.049 61 K CA 1.477 57.752 56.287 -0.021 0.000 0.931 61 K CB -0.430 32.052 32.500 -0.031 0.000 0.714 61 K HN 0.471 8.721 8.250 0.000 0.000 0.440 62 A N 1.129 123.933 122.820 -0.026 0.000 1.877 62 A HA -0.234 4.088 4.320 0.004 0.000 0.216 62 A C 2.011 179.642 177.584 0.079 0.000 1.186 62 A CA 1.870 53.908 52.037 0.002 0.000 0.620 62 A CB -0.793 18.182 19.000 -0.042 0.000 0.822 62 A HN 0.341 8.491 8.150 0.000 0.000 0.443 63 H N -0.333 118.748 119.070 0.018 0.000 2.321 63 H HA -0.017 4.541 4.556 0.003 0.000 0.300 63 H C 2.234 177.632 175.328 0.117 0.000 1.087 63 H CA 1.745 57.878 56.048 0.143 0.000 1.319 63 H CB -0.731 29.231 29.762 0.332 0.000 1.379 63 H HN 0.345 8.625 8.280 0.000 0.000 0.501 64 G N 0.504 109.321 108.800 0.030 0.000 2.469 64 G HA2 -0.384 3.578 3.960 0.004 0.000 0.219 64 G HA3 -0.384 3.578 3.960 0.004 0.000 0.219 64 G C 1.740 176.624 174.900 -0.026 0.000 1.150 64 G CA 1.077 46.161 45.100 -0.027 0.000 0.763 64 G HN 0.485 8.775 8.290 0.000 0.000 0.561 65 K N 0.365 120.764 120.400 -0.002 0.000 2.057 65 K HA -0.070 4.252 4.320 0.004 0.000 0.207 65 K C 2.449 179.070 176.600 0.036 0.000 1.049 65 K CA 1.516 57.815 56.287 0.020 0.000 0.931 65 K CB -0.179 32.333 32.500 0.021 0.000 0.714 65 K HN 0.252 8.502 8.250 0.000 0.000 0.440 66 K N 0.151 120.559 120.400 0.014 0.000 2.026 66 K HA -0.098 4.224 4.320 0.004 0.000 0.208 66 K C 1.915 178.535 176.600 0.034 0.000 1.048 66 K CA 1.426 57.732 56.287 0.032 0.000 0.929 66 K CB -0.021 32.503 32.500 0.041 0.000 0.713 66 K HN -0.023 8.227 8.250 0.000 0.000 0.439 67 V N 1.147 121.023 119.914 -0.064 0.000 2.261 67 V HA -0.248 3.874 4.120 0.004 0.000 0.246 67 V C 2.213 178.389 176.094 0.136 0.000 1.047 67 V CA 1.490 63.794 62.300 0.007 0.000 1.015 67 V CB -0.352 31.413 31.823 -0.096 0.000 0.642 67 V HN 0.381 8.571 8.190 0.000 0.000 0.446 68 L N 0.272 121.574 121.223 0.132 0.000 2.201 68 L HA -0.061 4.281 4.340 0.004 0.000 0.212 68 L C 2.515 179.607 176.870 0.369 0.000 1.105 68 L CA 1.902 56.899 54.840 0.262 0.000 0.775 68 L CB -1.437 40.732 42.059 0.183 0.000 0.913 68 L HN 0.498 8.728 8.230 0.000 0.000 0.440 69 G N -0.472 108.473 108.800 0.242 0.000 2.418 69 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 69 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 69 G C 1.737 176.781 174.900 0.240 0.000 1.158 69 G CA 0.811 46.048 45.100 0.228 0.000 0.771 69 G HN 0.477 8.767 8.290 0.000 0.000 0.545 70 A N 0.260 123.222 122.820 0.236 0.000 1.930 70 A HA 0.103 4.425 4.320 0.004 0.000 0.217 70 A C 2.159 179.949 177.584 0.343 0.000 1.175 70 A CA 1.466 53.654 52.037 0.252 0.000 0.627 70 A CB -0.535 18.624 19.000 0.265 0.000 0.815 70 A HN 0.389 8.539 8.150 0.000 0.000 0.443 71 F N 1.632 121.709 119.950 0.212 0.000 2.095 71 F HA -0.204 4.324 4.527 0.001 0.000 0.298 71 F C 2.557 178.411 175.800 0.091 0.000 1.104 71 F CA 2.028 60.124 58.000 0.160 0.000 1.232 71 F CB -0.263 38.789 39.000 0.087 0.000 0.987 71 F HN 0.222 8.522 8.300 0.000 0.000 0.475 72 S N 0.310 116.208 115.700 0.331 0.000 2.370 72 S HA -0.230 4.242 4.470 0.004 0.000 0.226 72 S C 1.519 176.129 174.600 0.016 0.000 1.033 72 S CA 1.504 59.835 58.200 0.218 0.000 1.011 72 S CB -0.603 62.927 63.200 0.551 0.000 0.852 72 S HN 0.456 8.766 8.310 0.000 0.000 0.457 73 D N 1.464 121.902 120.400 0.064 0.000 2.123 73 D HA -0.059 4.584 4.640 0.004 0.000 0.196 73 D C 2.152 178.435 176.300 -0.029 0.000 0.992 73 D CA 1.330 55.344 54.000 0.024 0.000 0.833 73 D CB -0.923 39.886 40.800 0.014 0.000 0.954 73 D HN 0.486 8.856 8.370 0.000 0.000 0.455 74 G N 0.316 109.049 108.800 -0.111 0.000 2.432 74 G HA2 -0.195 3.767 3.960 0.004 0.000 0.219 74 G HA3 -0.195 3.767 3.960 0.004 0.000 0.219 74 G C 1.489 176.256 174.900 -0.221 0.000 1.135 74 G CA 0.153 45.170 45.100 -0.138 0.000 0.767 74 G HN 0.169 8.459 8.290 0.000 0.000 0.550 75 L N 1.096 122.097 121.223 -0.371 0.000 2.265 75 L HA 0.125 4.468 4.340 0.004 0.000 0.215 75 L C 2.991 179.675 176.870 -0.310 0.000 1.117 75 L CA 1.308 55.894 54.840 -0.424 0.000 0.782 75 L CB -0.574 41.113 42.059 -0.619 0.000 0.914 75 L HN 0.286 8.516 8.230 0.000 0.000 0.441 76 A N -2.151 120.481 122.820 -0.314 0.000 2.169 76 A HA -0.047 4.276 4.320 0.004 0.000 0.212 76 A C 0.590 177.681 177.584 -0.822 0.000 1.153 76 A CA 0.556 52.294 52.037 -0.497 0.000 0.756 76 A CB -0.684 18.021 19.000 -0.492 0.000 0.813 76 A HN 0.583 8.733 8.150 0.000 0.000 0.471 77 H N -1.552 117.419 119.070 -0.166 0.000 2.674 77 H HA 0.302 4.860 4.556 0.003 0.000 0.235 77 H C 0.613 175.856 175.328 -0.141 0.000 1.330 77 H CA -0.603 55.355 56.048 -0.151 0.000 1.052 77 H CB 0.359 30.013 29.762 -0.181 0.000 1.954 77 H HN 0.154 8.434 8.280 0.000 0.000 0.566 78 L N 0.657 121.815 121.223 -0.108 0.000 2.263 78 L HA -0.163 4.180 4.340 0.004 0.000 0.216 78 L C 1.392 178.225 176.870 -0.062 0.000 1.111 78 L CA 1.578 56.355 54.840 -0.105 0.000 0.773 78 L CB -0.212 41.757 42.059 -0.150 0.000 0.906 78 L HN 0.490 8.720 8.230 0.000 0.000 0.439 79 D N -1.196 119.177 120.400 -0.045 0.000 2.269 79 D HA -0.075 4.567 4.640 0.004 0.000 0.208 79 D C 0.681 176.969 176.300 -0.021 0.000 0.963 79 D CA 0.700 54.684 54.000 -0.028 0.000 0.864 79 D CB 0.103 40.889 40.800 -0.024 0.000 0.936 79 D HN 0.236 8.606 8.370 0.000 0.000 0.505 80 N N 0.075 118.766 118.700 -0.016 0.000 2.711 80 N HA 0.131 4.874 4.740 0.004 0.000 0.263 80 N C 0.781 176.269 175.510 -0.036 0.000 1.667 80 N CA -0.071 52.961 53.050 -0.031 0.000 0.785 80 N CB 0.188 38.651 38.487 -0.039 0.000 1.231 80 N HN -0.124 8.256 8.380 0.000 0.000 0.503 81 L N 0.443 121.661 121.223 -0.009 0.000 2.017 81 L HA -0.128 4.214 4.340 0.004 0.000 0.208 81 L C 2.084 179.010 176.870 0.093 0.000 1.073 81 L CA 1.202 56.088 54.840 0.076 0.000 0.745 81 L CB -0.148 41.960 42.059 0.081 0.000 0.894 81 L HN 0.384 8.614 8.230 0.000 0.000 0.432 82 K N -0.070 120.325 120.400 -0.009 0.000 2.044 82 K HA -0.176 4.147 4.320 0.004 0.000 0.210 82 K C 2.079 178.670 176.600 -0.015 0.000 1.049 82 K CA 1.557 57.815 56.287 -0.048 0.000 0.927 82 K CB -0.558 31.801 32.500 -0.235 0.000 0.713 82 K HN 0.418 8.668 8.250 0.000 0.000 0.443 83 G N 0.020 108.787 108.800 -0.056 0.000 2.418 83 G HA2 -0.237 3.726 3.960 0.004 0.000 0.217 83 G HA3 -0.237 3.726 3.960 0.004 0.000 0.217 83 G C 1.439 176.260 174.900 -0.131 0.000 1.158 83 G CA 1.371 46.428 45.100 -0.073 0.000 0.771 83 G HN 0.252 8.542 8.290 0.000 0.000 0.545 84 T N 0.951 115.377 114.554 -0.213 0.000 2.720 84 T HA -0.098 4.255 4.350 0.004 0.000 0.268 84 T C 1.659 176.059 174.700 -0.499 0.000 1.037 84 T CA 1.047 62.880 62.100 -0.446 0.000 1.144 84 T CB -0.284 68.202 68.868 -0.636 0.000 0.864 84 T HN 0.244 8.484 8.240 0.000 0.000 0.444 85 F N 0.685 120.582 119.950 -0.088 0.000 2.693 85 F HA 0.538 5.071 4.527 0.010 0.000 0.303 85 F C 2.039 177.823 175.800 -0.027 0.000 1.097 85 F CA -0.717 57.241 58.000 -0.070 0.000 1.330 85 F CB -0.593 38.341 39.000 -0.109 0.000 1.067 85 F HN 0.084 8.384 8.300 0.000 0.000 0.565 86 A N 0.138 123.015 122.820 0.096 0.000 1.892 86 A HA -0.228 4.094 4.320 0.004 0.000 0.218 86 A C 2.333 179.965 177.584 0.081 0.000 1.188 86 A CA 2.670 54.763 52.037 0.093 0.000 0.631 86 A CB -1.171 17.857 19.000 0.047 0.000 0.822 86 A HN 0.323 8.473 8.150 0.000 0.000 0.447 87 T N 0.429 115.013 114.554 0.051 0.000 2.674 87 T HA -0.083 4.269 4.350 0.004 0.000 0.265 87 T C 1.816 176.574 174.700 0.097 0.000 1.039 87 T CA 1.498 63.627 62.100 0.048 0.000 1.150 87 T CB -0.406 68.473 68.868 0.018 0.000 0.864 87 T HN 0.359 8.599 8.240 0.000 0.000 0.427 88 L N 0.972 122.288 121.223 0.154 0.000 2.201 88 L HA -0.078 4.264 4.340 0.004 0.000 0.212 88 L C 2.875 179.933 176.870 0.313 0.000 1.105 88 L CA 0.844 55.844 54.840 0.266 0.000 0.775 88 L CB -0.582 41.665 42.059 0.313 0.000 0.913 88 L HN 0.303 8.533 8.230 0.000 0.000 0.440 89 S N 0.052 115.875 115.700 0.205 0.000 2.348 89 S HA -0.229 4.243 4.470 0.004 0.000 0.221 89 S C 1.858 176.542 174.600 0.140 0.000 1.033 89 S CA 1.557 59.885 58.200 0.213 0.000 1.010 89 S CB -0.076 63.251 63.200 0.211 0.000 0.891 89 S HN 0.428 8.738 8.310 0.000 0.000 0.442 90 E N 0.129 120.368 120.200 0.065 0.000 2.085 90 E HA -0.165 4.188 4.350 0.004 0.000 0.194 90 E C 2.090 178.669 176.600 -0.034 0.000 0.994 90 E CA 1.376 57.761 56.400 -0.026 0.000 0.801 90 E CB -0.287 29.399 29.700 -0.022 0.000 0.743 90 E HN 0.463 8.823 8.360 0.000 0.000 0.453 91 L N 0.407 121.645 121.223 0.026 0.000 2.017 91 L HA -0.195 4.148 4.340 0.004 0.000 0.208 91 L C 1.922 178.739 176.870 -0.087 0.000 1.073 91 L CA 2.027 56.849 54.840 -0.030 0.000 0.745 91 L CB -0.425 41.633 42.059 -0.002 0.000 0.894 91 L HN 0.098 8.328 8.230 0.000 0.000 0.432 92 H N -2.011 117.065 119.070 0.010 0.000 2.456 92 H HA -0.149 4.410 4.556 0.005 0.000 0.296 92 H C 2.318 177.607 175.328 -0.065 0.000 1.079 92 H CA 1.673 57.772 56.048 0.085 0.000 1.322 92 H CB -0.392 29.599 29.762 0.381 0.000 1.388 92 H HN 0.577 8.857 8.280 0.000 0.000 0.538 93 C N 0.268 119.405 119.300 -0.272 0.000 2.739 93 C HA -0.081 4.381 4.460 0.004 0.000 0.285 93 C C 2.271 177.092 174.990 -0.281 0.000 1.301 93 C CA 0.922 59.559 59.018 -0.636 0.000 1.700 93 C CB -0.448 26.623 27.740 -1.115 0.000 2.147 93 C HN 0.541 8.771 8.230 0.000 0.000 0.510 94 D N 0.588 120.871 120.400 -0.194 0.000 2.117 94 D HA -0.073 4.569 4.640 0.004 0.000 0.198 94 D C 2.219 178.357 176.300 -0.270 0.000 0.982 94 D CA 1.228 55.162 54.000 -0.110 0.000 0.828 94 D CB -0.325 40.474 40.800 -0.001 0.000 0.967 94 D HN 0.561 8.931 8.370 0.000 0.000 0.464 95 K N -0.021 120.191 120.400 -0.315 0.000 2.214 95 K HA 0.202 4.524 4.320 0.004 0.000 0.201 95 K C 2.276 178.575 176.600 -0.502 0.000 1.049 95 K CA 0.128 56.218 56.287 -0.328 0.000 0.978 95 K CB 0.150 32.554 32.500 -0.159 0.000 0.842 95 K HN 0.189 8.439 8.250 0.000 0.000 0.474 96 L N 0.329 121.291 121.223 -0.435 0.000 2.416 96 L HA 0.103 4.445 4.340 0.004 0.000 0.216 96 L C -0.175 176.584 176.870 -0.184 0.000 1.098 96 L CA 0.116 54.787 54.840 -0.282 0.000 0.840 96 L CB -0.543 41.369 42.059 -0.246 0.000 0.981 96 L HN 0.297 8.527 8.230 0.000 0.000 0.462 97 H N -0.742 118.362 119.070 0.056 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.328 175.114 175.328 0.191 0.000 1.210 97 H CA 0.138 56.258 56.048 0.120 0.000 1.150 97 H CB -2.158 27.673 29.762 0.116 0.000 1.463 97 H HN 0.070 8.350 8.280 0.000 0.000 0.427 98 V N 1.434 121.431 119.914 0.138 0.000 2.406 98 V HA 0.042 4.164 4.120 0.004 0.000 0.272 98 V C 1.032 177.122 176.094 -0.006 0.000 1.043 98 V CA -0.568 61.639 62.300 -0.155 0.000 0.915 98 V CB 1.768 33.340 31.823 -0.418 0.000 0.988 98 V HN 0.288 8.478 8.190 0.000 0.000 0.466 99 D N 7.902 128.303 120.400 0.001 0.000 2.472 99 D HA 0.071 4.713 4.640 0.004 0.000 0.248 99 D C -1.462 174.568 176.300 -0.450 0.000 1.174 99 D CA -1.654 52.294 54.000 -0.087 0.000 0.883 99 D CB 1.767 42.591 40.800 0.041 0.000 1.149 99 D HN 0.243 8.613 8.370 0.000 0.000 0.488 100 P HA -0.128 4.292 4.420 0.000 0.000 0.223 100 P C 0.942 177.922 177.300 -0.532 0.000 1.144 100 P CA 0.683 63.290 63.100 -0.822 0.000 0.783 100 P CB 0.281 31.629 31.700 -0.587 0.000 0.771 101 E N 0.787 120.801 120.200 -0.311 0.000 2.160 101 E HA -0.211 4.141 4.350 0.004 0.000 0.195 101 E C 1.533 178.027 176.600 -0.176 0.000 0.991 101 E CA 1.542 57.844 56.400 -0.164 0.000 0.810 101 E CB -1.092 28.565 29.700 -0.072 0.000 0.742 101 E HN 0.251 8.611 8.360 0.000 0.000 0.466 102 N N -0.932 117.597 118.700 -0.284 0.000 2.205 102 N HA -0.143 4.600 4.740 0.004 0.000 0.186 102 N C 1.160 176.573 175.510 -0.162 0.000 1.015 102 N CA 1.398 54.312 53.050 -0.228 0.000 0.862 102 N CB -0.228 38.081 38.487 -0.298 0.000 0.986 102 N HN 0.164 8.544 8.380 0.000 0.000 0.429 103 F N 0.908 120.812 119.950 -0.077 0.000 2.171 103 F HA -0.018 4.511 4.527 0.004 0.000 0.300 103 F C 2.279 178.041 175.800 -0.063 0.000 1.090 103 F CA 0.801 58.748 58.000 -0.089 0.000 1.293 103 F CB -0.652 38.266 39.000 -0.136 0.000 1.013 103 F HN -0.095 8.205 8.300 0.000 0.000 0.486 104 R N 0.235 120.788 120.500 0.088 0.000 2.073 104 R HA -0.091 4.252 4.340 0.004 0.000 0.234 104 R C 2.284 178.583 176.300 -0.001 0.000 1.134 104 R CA 1.131 57.254 56.100 0.037 0.000 0.952 104 R CB -0.710 29.592 30.300 0.003 0.000 0.850 104 R HN 0.266 8.536 8.270 0.000 0.000 0.433 105 L N 0.043 121.228 121.223 -0.064 0.000 2.017 105 L HA -0.187 4.155 4.340 0.004 0.000 0.208 105 L C 2.285 179.141 176.870 -0.023 0.000 1.073 105 L CA 0.826 55.577 54.840 -0.150 0.000 0.745 105 L CB -0.510 41.347 42.059 -0.337 0.000 0.894 105 L HN 0.211 8.441 8.230 0.000 0.000 0.432 106 L N 0.368 121.606 121.223 0.024 0.000 2.042 106 L HA -0.102 4.240 4.340 0.004 0.000 0.210 106 L C 2.353 179.241 176.870 0.031 0.000 1.076 106 L CA 2.106 56.977 54.840 0.052 0.000 0.749 106 L CB -1.069 41.041 42.059 0.085 0.000 0.893 106 L HN 0.153 8.383 8.230 0.000 0.000 0.432 107 G N -0.721 108.106 108.800 0.045 0.000 2.446 107 G HA2 -0.336 3.627 3.960 0.004 0.000 0.217 107 G HA3 -0.336 3.627 3.960 0.004 0.000 0.217 107 G C 1.457 176.397 174.900 0.066 0.000 1.168 107 G CA 0.939 46.071 45.100 0.053 0.000 0.771 107 G HN 0.458 8.748 8.290 0.000 0.000 0.551 108 N N 0.235 118.977 118.700 0.069 0.000 2.142 108 N HA -0.079 4.663 4.740 0.004 0.000 0.186 108 N C 2.359 177.923 175.510 0.090 0.000 1.023 108 N CA 1.055 54.159 53.050 0.091 0.000 0.852 108 N CB -0.584 37.957 38.487 0.090 0.000 0.998 108 N HN 0.186 8.566 8.380 0.000 0.000 0.424 109 V N 1.466 121.435 119.914 0.091 0.000 2.343 109 V HA -0.172 3.950 4.120 0.004 0.000 0.247 109 V C 2.362 178.462 176.094 0.009 0.000 1.051 109 V CA 1.003 63.344 62.300 0.069 0.000 1.036 109 V CB -0.539 31.340 31.823 0.094 0.000 0.654 109 V HN 0.203 8.393 8.190 0.000 0.000 0.451 110 L N 0.039 121.257 121.223 -0.008 0.000 2.042 110 L HA -0.133 4.210 4.340 0.004 0.000 0.210 110 L C 2.359 179.194 176.870 -0.059 0.000 1.076 110 L CA 1.894 56.702 54.840 -0.054 0.000 0.749 110 L CB -0.551 41.442 42.059 -0.111 0.000 0.893 110 L HN 0.125 8.355 8.230 0.000 0.000 0.432 111 V N -1.113 118.806 119.914 0.009 0.000 2.332 111 V HA -0.368 3.754 4.120 0.004 0.000 0.248 111 V C 2.653 178.686 176.094 -0.102 0.000 1.055 111 V CA 1.912 64.227 62.300 0.026 0.000 1.038 111 V CB -0.828 31.119 31.823 0.208 0.000 0.651 111 V HN 0.666 8.856 8.190 0.000 0.000 0.450 112 C N -0.797 118.486 119.300 -0.029 0.000 2.429 112 C HA -0.121 4.342 4.460 0.004 0.000 0.277 112 C C 2.751 177.690 174.990 -0.084 0.000 1.262 112 C CA 0.964 59.960 59.018 -0.036 0.000 1.733 112 C CB -0.841 26.892 27.740 -0.011 0.000 2.010 112 C HN 0.446 8.676 8.230 0.000 0.000 0.483 113 V N 0.932 120.791 119.914 -0.092 0.000 2.295 113 V HA -0.222 3.901 4.120 0.004 0.000 0.246 113 V C 2.329 178.346 176.094 -0.129 0.000 1.049 113 V CA 1.896 64.155 62.300 -0.068 0.000 1.024 113 V CB -0.611 31.169 31.823 -0.072 0.000 0.648 113 V HN 0.551 8.741 8.190 0.000 0.000 0.447 114 L N 0.040 121.091 121.223 -0.286 0.000 2.017 114 L HA -0.177 4.166 4.340 0.004 0.000 0.208 114 L C 2.750 179.299 176.870 -0.535 0.000 1.073 114 L CA 1.712 56.306 54.840 -0.411 0.000 0.745 114 L CB -0.888 40.743 42.059 -0.714 0.000 0.894 114 L HN 0.364 8.594 8.230 0.000 0.000 0.432 115 A N -1.109 121.256 122.820 -0.758 0.000 1.902 115 A HA -0.277 4.045 4.320 0.004 0.000 0.217 115 A C 2.266 179.825 177.584 -0.042 0.000 1.181 115 A CA 1.703 53.543 52.037 -0.328 0.000 0.623 115 A CB -0.992 17.979 19.000 -0.047 0.000 0.818 115 A HN 0.532 8.682 8.150 0.000 0.000 0.443 116 H N -1.914 117.073 119.070 -0.139 0.000 2.321 116 H HA -0.226 4.333 4.556 0.005 0.000 0.300 116 H C 2.148 177.393 175.328 -0.140 0.000 1.087 116 H CA 2.160 58.146 56.048 -0.104 0.000 1.319 116 H CB -0.115 29.587 29.762 -0.099 0.000 1.379 116 H HN 0.756 9.036 8.280 0.000 0.000 0.501 117 H N -0.849 118.004 119.070 -0.360 0.000 2.333 117 H HA -0.086 4.472 4.556 0.004 0.000 0.302 117 H C 1.543 176.462 175.328 -0.682 0.000 1.075 117 H CA 1.999 57.678 56.048 -0.616 0.000 1.348 117 H CB -0.033 29.278 29.762 -0.751 0.000 1.393 117 H HN 0.221 8.501 8.280 0.000 0.000 0.509 118 F N -0.011 119.933 119.950 -0.011 0.000 2.754 118 F HA 0.215 4.744 4.527 0.002 0.000 0.297 118 F C 1.983 177.791 175.800 0.013 0.000 1.122 118 F CA 0.620 58.634 58.000 0.023 0.000 1.400 118 F CB -0.122 38.937 39.000 0.098 0.000 1.117 118 F HN 0.460 8.760 8.300 0.000 0.000 0.587 119 G N 1.724 110.590 108.800 0.110 0.000 2.611 119 G HA2 -0.490 3.473 3.960 0.004 0.000 0.301 119 G HA3 -0.490 3.473 3.960 0.004 0.000 0.301 119 G C 1.295 176.300 174.900 0.174 0.000 1.233 119 G CA 0.767 45.924 45.100 0.096 0.000 0.993 119 G HN 0.471 8.761 8.290 0.000 0.000 0.553 120 K N 0.887 121.360 120.400 0.122 0.000 2.281 120 K HA -0.036 4.286 4.320 0.004 0.000 0.203 120 K C 1.987 178.666 176.600 0.132 0.000 1.046 120 K CA 2.375 58.730 56.287 0.113 0.000 0.938 120 K CB -0.246 32.297 32.500 0.071 0.000 0.737 120 K HN 0.687 8.937 8.250 0.000 0.000 0.458 121 E N 0.049 120.351 120.200 0.170 0.000 2.268 121 E HA -0.137 4.216 4.350 0.004 0.000 0.195 121 E C 0.068 176.777 176.600 0.182 0.000 0.995 121 E CA 0.384 56.876 56.400 0.154 0.000 0.836 121 E CB -0.115 29.684 29.700 0.165 0.000 0.763 121 E HN 0.310 8.670 8.360 0.000 0.000 0.491 122 F N 3.362 123.364 119.950 0.087 0.000 2.626 122 F HA 0.038 4.565 4.527 0.000 0.000 0.353 122 F C 0.602 176.440 175.800 0.064 0.000 1.230 122 F CA -0.427 57.615 58.000 0.070 0.000 1.298 122 F CB -0.364 38.700 39.000 0.106 0.000 1.670 122 F HN -0.220 8.080 8.300 0.000 0.000 0.633 123 T N 1.517 116.017 114.554 -0.091 0.000 2.813 123 T HA 0.208 4.561 4.350 0.004 0.000 0.297 123 T C -1.527 173.066 174.700 -0.179 0.000 1.036 123 T CA -1.435 60.615 62.100 -0.083 0.000 1.044 123 T CB 1.148 69.989 68.868 -0.045 0.000 0.993 123 T HN 0.162 8.402 8.240 0.000 0.000 0.535 124 P HA -0.080 4.340 4.420 0.000 0.000 0.215 124 P C -1.430 175.806 177.300 -0.107 0.000 1.163 124 P CA 1.563 64.615 63.100 -0.080 0.000 0.894 124 P CB -1.156 30.527 31.700 -0.027 0.000 0.791 125 P HA -0.089 4.331 4.420 0.000 0.000 0.218 125 P C 1.580 178.817 177.300 -0.106 0.000 1.149 125 P CA 1.007 64.060 63.100 -0.077 0.000 0.817 125 P CB -0.451 31.217 31.700 -0.053 0.000 0.785 126 V N 0.175 119.987 119.914 -0.171 0.000 2.307 126 V HA -0.261 3.861 4.120 0.004 0.000 0.245 126 V C 2.796 178.723 176.094 -0.277 0.000 1.045 126 V CA 1.948 64.135 62.300 -0.188 0.000 1.024 126 V CB -1.265 30.421 31.823 -0.227 0.000 0.651 126 V HN 0.184 8.374 8.190 0.000 0.000 0.449 127 Q N 0.281 119.730 119.800 -0.585 0.000 2.061 127 Q HA -0.260 4.083 4.340 0.004 0.000 0.204 127 Q C 2.241 178.223 176.000 -0.030 0.000 0.984 127 Q CA 2.345 57.880 55.803 -0.446 0.000 0.846 127 Q CB -0.351 28.215 28.738 -0.287 0.000 0.902 127 Q HN 0.601 8.871 8.270 0.000 0.000 0.421 128 A N 0.797 123.588 122.820 -0.049 0.000 1.908 128 A HA -0.173 4.150 4.320 0.004 0.000 0.218 128 A C 2.292 179.884 177.584 0.012 0.000 1.181 128 A CA 1.946 53.983 52.037 0.001 0.000 0.627 128 A CB -1.030 17.958 19.000 -0.019 0.000 0.818 128 A HN 0.613 8.763 8.150 0.000 0.000 0.445 129 A N -1.846 120.969 122.820 -0.009 0.000 1.898 129 A HA -0.032 4.290 4.320 0.004 0.000 0.216 129 A C 2.082 179.625 177.584 -0.068 0.000 1.181 129 A CA 1.436 53.438 52.037 -0.059 0.000 0.620 129 A CB -0.730 18.213 19.000 -0.095 0.000 0.819 129 A HN 0.570 8.720 8.150 0.000 0.000 0.442 130 Y N 0.226 120.550 120.300 0.041 0.000 2.293 130 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 130 Y C 2.822 178.798 175.900 0.128 0.000 1.137 130 Y CA 1.691 59.873 58.100 0.137 0.000 1.202 130 Y CB 0.002 38.636 38.460 0.290 0.000 0.990 130 Y HN 0.313 8.593 8.280 0.000 0.000 0.537 131 Q N 0.430 120.365 119.800 0.225 0.000 2.124 131 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 131 Q C 2.062 178.119 176.000 0.095 0.000 0.977 131 Q CA 1.282 57.180 55.803 0.158 0.000 0.850 131 Q CB -0.261 28.548 28.738 0.118 0.000 0.901 131 Q HN 0.501 8.771 8.270 0.000 0.000 0.429 132 K N 0.069 120.498 120.400 0.049 0.000 2.026 132 K HA -0.097 4.226 4.320 0.004 0.000 0.208 132 K C 2.226 178.825 176.600 -0.002 0.000 1.048 132 K CA 1.204 57.497 56.287 0.011 0.000 0.929 132 K CB -0.113 32.372 32.500 -0.026 0.000 0.713 132 K HN 0.015 8.265 8.250 0.000 0.000 0.439 133 V N 1.006 120.905 119.914 -0.024 0.000 2.261 133 V HA -0.222 3.900 4.120 0.004 0.000 0.246 133 V C 2.323 178.436 176.094 0.033 0.000 1.047 133 V CA 1.460 63.728 62.300 -0.054 0.000 1.015 133 V CB -0.314 31.414 31.823 -0.159 0.000 0.642 133 V HN 0.099 8.289 8.190 0.000 0.000 0.446 134 V N 0.033 120.034 119.914 0.145 0.000 2.332 134 V HA -0.293 3.830 4.120 0.004 0.000 0.248 134 V C 2.652 178.804 176.094 0.097 0.000 1.055 134 V CA 2.211 64.630 62.300 0.198 0.000 1.038 134 V CB -0.803 31.157 31.823 0.229 0.000 0.651 134 V HN 0.577 8.767 8.190 0.000 0.000 0.450 135 A N -0.177 122.683 122.820 0.066 0.000 1.898 135 A HA -0.061 4.261 4.320 0.004 0.000 0.216 135 A C 2.389 179.976 177.584 0.005 0.000 1.181 135 A CA 1.835 53.895 52.037 0.038 0.000 0.620 135 A CB -1.177 17.846 19.000 0.038 0.000 0.819 135 A HN 0.544 8.694 8.150 0.000 0.000 0.442 136 G N -0.406 108.388 108.800 -0.011 0.000 2.421 136 G HA2 -0.141 3.821 3.960 0.004 0.000 0.216 136 G HA3 -0.141 3.821 3.960 0.004 0.000 0.216 136 G C 1.531 176.382 174.900 -0.082 0.000 1.171 136 G CA 1.338 46.414 45.100 -0.039 0.000 0.775 136 G HN 0.311 8.601 8.290 0.000 0.000 0.543 137 V N 1.645 121.489 119.914 -0.117 0.000 2.295 137 V HA -0.142 3.980 4.120 0.004 0.000 0.246 137 V C 3.361 179.264 176.094 -0.319 0.000 1.049 137 V CA 2.111 64.240 62.300 -0.284 0.000 1.024 137 V CB -0.995 30.659 31.823 -0.282 0.000 0.648 137 V HN 0.484 8.674 8.190 0.000 0.000 0.447 138 A N -0.059 122.672 122.820 -0.149 0.000 1.908 138 A HA -0.269 4.053 4.320 0.004 0.000 0.218 138 A C 2.125 179.675 177.584 -0.057 0.000 1.181 138 A CA 2.173 54.162 52.037 -0.079 0.000 0.627 138 A CB -0.771 18.270 19.000 0.069 0.000 0.818 138 A HN 0.644 8.794 8.150 0.000 0.000 0.445 139 N N -0.077 118.599 118.700 -0.039 0.000 2.188 139 N HA -0.114 4.628 4.740 0.004 0.000 0.184 139 N C 2.012 177.522 175.510 0.001 0.000 1.018 139 N CA 1.171 54.223 53.050 0.002 0.000 0.858 139 N CB -0.214 38.277 38.487 0.007 0.000 0.989 139 N HN 0.491 8.871 8.380 0.000 0.000 0.426 140 A N 1.400 124.176 122.820 -0.072 0.000 1.902 140 A HA -0.071 4.252 4.320 0.004 0.000 0.217 140 A C 2.232 179.801 177.584 -0.024 0.000 1.181 140 A CA 0.938 52.953 52.037 -0.036 0.000 0.623 140 A CB -0.631 18.373 19.000 0.006 0.000 0.818 140 A HN 0.190 8.340 8.150 0.000 0.000 0.443 141 L N -1.168 119.908 121.223 -0.246 0.000 2.217 141 L HA -0.074 4.269 4.340 0.004 0.000 0.211 141 L C 2.711 179.616 176.870 0.058 0.000 1.107 141 L CA 0.798 55.437 54.840 -0.335 0.000 0.783 141 L CB -0.178 41.179 42.059 -1.169 0.000 0.919 141 L HN 0.434 8.664 8.230 0.000 0.000 0.442 142 A N -2.153 120.737 122.820 0.117 0.000 2.238 142 A HA -0.121 4.202 4.320 0.004 0.000 0.210 142 A C 2.039 179.804 177.584 0.302 0.000 1.179 142 A CA 0.164 52.284 52.037 0.139 0.000 0.827 142 A CB -0.685 18.323 19.000 0.013 0.000 0.856 142 A HN 0.404 8.554 8.150 0.000 0.000 0.488 143 H N 0.463 119.635 119.070 0.171 0.000 2.387 143 H HA -0.072 4.485 4.556 0.001 0.000 0.299 143 H C 0.666 176.102 175.328 0.180 0.000 1.099 143 H CA 1.452 57.585 56.048 0.142 0.000 1.315 143 H CB 0.291 30.104 29.762 0.085 0.000 1.380 143 H HN 0.182 8.462 8.280 0.000 0.000 0.513 144 K N 0.623 121.141 120.400 0.197 0.000 2.437 144 K HA 0.015 4.338 4.320 0.004 0.000 0.198 144 K C -0.514 176.147 176.600 0.103 0.000 1.024 144 K CA -0.172 56.149 56.287 0.056 0.000 1.148 144 K CB -0.428 32.094 32.500 0.036 0.000 0.860 144 K HN 0.225 8.475 8.250 0.000 0.000 0.515 145 Y N 1.727 122.084 120.300 0.096 0.000 2.411 145 Y HA 0.026 4.586 4.550 0.017 0.000 0.333 145 Y C 1.199 177.236 175.900 0.228 0.000 1.186 145 Y CA 0.209 58.422 58.100 0.189 0.000 1.381 145 Y CB 0.420 38.965 38.460 0.142 0.000 1.273 145 Y HN 0.300 8.580 8.280 0.000 0.000 0.546 146 H N 0.000 119.128 119.070 0.097 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 8.280 8.280 0.000 0.000 0.496