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 2kkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFMKGLSK AKEGVVAAAE KTKQGVAEAA GKTKEGVLYV GSKTKEGVVH DATA SEQUENCE GVATVAEKTK EQVTNVGGAV VTGVTAVAQK TVEGAGSIAA ATGFVKKDQL DATA SEQUENCE GKNEEGAPQE GILEDMPVDP DNEAYEMPSE EGYQDYEPEA 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 4.529 4.480 0.082 0.000 0.227 1 M C 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 D N 2.559 123.008 120.400 0.080 0.000 2.178 2 D HA -0.082 4.597 4.640 0.066 0.000 0.202 2 D C 1.281 177.620 176.300 0.064 0.000 0.974 2 D CA 2.577 56.616 54.000 0.064 0.000 0.841 2 D CB 0.053 40.876 40.800 0.038 0.000 0.953 2 D HN 0.320 8.727 8.370 0.061 0.000 0.478 3 V N 0.555 120.516 119.914 0.077 0.000 2.515 3 V HA -0.313 3.827 4.120 0.033 0.000 0.250 3 V C 2.194 178.337 176.094 0.083 0.000 1.058 3 V CA 3.073 65.412 62.300 0.066 0.000 1.064 3 V CB -0.410 31.454 31.823 0.068 0.000 0.675 3 V HN -0.238 7.980 8.190 0.080 0.019 0.461 4 F N 1.301 121.250 119.950 -0.001 0.000 2.146 4 F HA -0.313 4.213 4.527 -0.002 0.000 0.298 4 F C 1.426 177.226 175.800 -0.001 0.000 1.096 4 F CA 3.421 61.420 58.000 -0.002 0.000 1.275 4 F CB 0.065 39.064 39.000 -0.002 0.000 1.008 4 F HN -0.270 8.080 8.300 0.266 0.109 0.480 5 M N -1.340 118.251 119.600 -0.016 0.000 2.117 5 M HA -0.403 3.968 4.480 -0.182 0.000 0.262 5 M C 2.139 178.351 176.300 -0.146 0.000 1.065 5 M CA 1.882 57.123 55.300 -0.097 0.000 1.114 5 M CB -1.318 31.294 32.600 0.020 0.000 1.361 5 M HN -0.500 7.877 8.290 0.145 0.000 0.408 6 K N 0.410 120.756 120.400 -0.091 0.000 2.057 6 K HA -0.237 4.043 4.320 -0.066 0.000 0.207 6 K C 2.660 179.189 176.600 -0.119 0.000 1.049 6 K CA 3.410 59.650 56.287 -0.079 0.000 0.931 6 K CB -0.150 32.326 32.500 -0.039 0.000 0.714 6 K HN -0.134 8.089 8.250 -0.045 0.000 0.440 7 G N -1.393 107.310 108.800 -0.163 0.000 2.402 7 G HA2 -0.249 3.644 3.960 -0.112 0.000 0.216 7 G HA3 -0.249 3.600 3.960 -0.184 0.000 0.216 7 G C 1.081 175.835 174.900 -0.243 0.000 1.162 7 G CA 1.878 46.872 45.100 -0.178 0.000 0.777 7 G HN -0.202 7.993 8.290 -0.158 0.000 0.539 8 L N 1.352 122.336 121.223 -0.398 0.000 2.046 8 L HA -0.253 3.889 4.340 -0.331 0.000 0.208 8 L C 1.587 178.344 176.870 -0.189 0.000 1.077 8 L CA 2.428 57.052 54.840 -0.360 0.000 0.747 8 L CB -0.258 41.511 42.059 -0.484 0.000 0.896 8 L HN -0.177 7.747 8.230 -0.510 0.000 0.432 9 S N -1.192 114.416 115.700 -0.154 0.000 2.368 9 S HA -0.469 3.953 4.470 -0.080 0.000 0.225 9 S C 2.027 176.582 174.600 -0.075 0.000 1.030 9 S CA 3.225 61.369 58.200 -0.092 0.000 0.999 9 S CB -0.464 62.693 63.200 -0.072 0.000 0.844 9 S HN -0.172 8.032 8.310 -0.177 0.000 0.459 10 K N 2.338 122.690 120.400 -0.081 0.000 2.063 10 K HA -0.342 3.950 4.320 -0.047 0.000 0.208 10 K C 1.996 178.564 176.600 -0.055 0.000 1.048 10 K CA 2.982 59.233 56.287 -0.060 0.000 0.928 10 K CB -0.036 32.429 32.500 -0.058 0.000 0.713 10 K HN -0.288 7.904 8.250 -0.098 0.000 0.442 11 A N -1.834 120.945 122.820 -0.068 0.000 1.898 11 A HA -0.231 4.064 4.320 -0.042 0.000 0.216 11 A C 1.768 179.325 177.584 -0.044 0.000 1.181 11 A CA 3.094 55.099 52.037 -0.054 0.000 0.620 11 A CB -0.836 18.127 19.000 -0.063 0.000 0.819 11 A HN -0.328 7.767 8.150 -0.092 0.000 0.442 12 K N -1.098 119.272 120.400 -0.051 0.000 2.057 12 K HA -0.356 3.945 4.320 -0.032 0.000 0.207 12 K C 1.931 178.513 176.600 -0.030 0.000 1.049 12 K CA 3.331 59.595 56.287 -0.038 0.000 0.931 12 K CB 0.001 32.476 32.500 -0.041 0.000 0.714 12 K HN -0.482 7.652 8.250 -0.066 0.076 0.440 13 E N -1.277 118.904 120.200 -0.032 0.000 2.110 13 E HA -0.268 4.069 4.350 -0.022 0.000 0.193 13 E C 2.514 179.101 176.600 -0.021 0.000 0.988 13 E CA 2.772 59.157 56.400 -0.025 0.000 0.804 13 E CB -0.491 29.194 29.700 -0.026 0.000 0.745 13 E HN 0.123 8.460 8.360 -0.039 0.000 0.458 14 G N -0.923 107.863 108.800 -0.023 0.000 2.402 14 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.216 14 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.216 14 G C 1.504 176.394 174.900 -0.016 0.000 1.162 14 G CA 2.119 47.208 45.100 -0.019 0.000 0.777 14 G HN -0.294 7.885 8.290 -0.028 0.094 0.539 15 V N 3.128 123.031 119.914 -0.017 0.000 2.358 15 V HA -0.381 3.731 4.120 -0.012 0.000 0.246 15 V C 1.973 178.059 176.094 -0.012 0.000 1.047 15 V CA 3.229 65.521 62.300 -0.014 0.000 1.035 15 V CB -0.392 31.422 31.823 -0.015 0.000 0.658 15 V HN -0.187 7.911 8.190 -0.021 0.079 0.452 16 V N 0.281 120.187 119.914 -0.013 0.000 2.295 16 V HA -0.528 3.586 4.120 -0.010 0.000 0.246 16 V C 1.839 177.927 176.094 -0.010 0.000 1.049 16 V CA 4.646 66.939 62.300 -0.011 0.000 1.024 16 V CB -0.989 30.826 31.823 -0.012 0.000 0.648 16 V HN -0.017 8.164 8.190 -0.016 0.000 0.447 17 A N -0.641 122.173 122.820 -0.011 0.000 1.933 17 A HA -0.256 4.059 4.320 -0.009 0.000 0.218 17 A C 1.865 179.444 177.584 -0.008 0.000 1.175 17 A CA 2.862 54.893 52.037 -0.009 0.000 0.628 17 A CB -0.616 18.377 19.000 -0.010 0.000 0.814 17 A HN 0.090 8.232 8.150 -0.013 0.000 0.444 18 A N -2.064 120.751 122.820 -0.009 0.000 1.897 18 A HA -0.220 4.095 4.320 -0.007 0.000 0.215 18 A C 1.816 179.396 177.584 -0.007 0.000 1.181 18 A CA 2.682 54.714 52.037 -0.008 0.000 0.620 18 A CB -0.601 18.394 19.000 -0.008 0.000 0.821 18 A HN -0.026 8.017 8.150 -0.010 0.101 0.443 19 A N -0.849 121.966 122.820 -0.007 0.000 1.898 19 A HA -0.203 4.114 4.320 -0.006 0.000 0.216 19 A C 1.841 179.422 177.584 -0.006 0.000 1.181 19 A CA 2.794 54.828 52.037 -0.006 0.000 0.620 19 A CB -0.523 18.473 19.000 -0.006 0.000 0.819 19 A HN 0.058 8.203 8.150 -0.008 0.000 0.442 20 E N -1.530 118.666 120.200 -0.006 0.000 2.072 20 E HA -0.336 4.012 4.350 -0.005 0.000 0.191 20 E C 1.985 178.582 176.600 -0.005 0.000 0.985 20 E CA 3.044 59.440 56.400 -0.005 0.000 0.801 20 E CB -0.107 29.589 29.700 -0.006 0.000 0.750 20 E HN -0.162 8.194 8.360 -0.007 0.000 0.452 21 K N -1.063 119.334 120.400 -0.005 0.000 2.057 21 K HA -0.285 4.032 4.320 -0.005 0.000 0.207 21 K C 2.527 179.124 176.600 -0.005 0.000 1.049 21 K CA 3.343 59.627 56.287 -0.005 0.000 0.931 21 K CB -0.049 32.448 32.500 -0.005 0.000 0.714 21 K HN -0.410 7.836 8.250 -0.006 0.000 0.440 22 T N -1.517 113.034 114.554 -0.005 0.000 2.777 22 T HA -0.299 4.048 4.350 -0.005 0.000 0.266 22 T C 1.813 176.510 174.700 -0.005 0.000 1.040 22 T CA 4.181 66.278 62.100 -0.005 0.000 1.141 22 T CB -0.418 68.447 68.868 -0.005 0.000 0.868 22 T HN -0.208 8.029 8.240 -0.005 0.000 0.444 23 K N 1.646 122.044 120.400 -0.005 0.000 2.057 23 K HA -0.418 3.899 4.320 -0.004 0.000 0.207 23 K C 2.091 178.689 176.600 -0.004 0.000 1.049 23 K CA 3.267 59.552 56.287 -0.004 0.000 0.931 23 K CB -0.181 32.317 32.500 -0.004 0.000 0.714 23 K HN -0.365 7.882 8.250 -0.005 0.000 0.440 24 Q N -1.139 118.659 119.800 -0.004 0.000 2.084 24 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 24 Q C 2.606 178.605 176.000 -0.003 0.000 0.978 24 Q CA 2.797 58.598 55.803 -0.003 0.000 0.844 24 Q CB -0.462 28.274 28.738 -0.003 0.000 0.898 24 Q HN -0.105 8.163 8.270 -0.004 0.000 0.426 25 G N -1.859 106.939 108.800 -0.004 0.000 2.422 25 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 25 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.218 25 G C 1.160 176.057 174.900 -0.004 0.000 1.146 25 G CA 2.007 47.105 45.100 -0.004 0.000 0.769 25 G HN -0.244 8.044 8.290 -0.004 0.000 0.547 26 V N -0.496 119.416 119.914 -0.004 0.000 2.358 26 V HA -0.336 3.781 4.120 -0.006 0.000 0.246 26 V C 1.510 177.601 176.094 -0.004 0.000 1.047 26 V CA 3.416 65.713 62.300 -0.005 0.000 1.035 26 V CB -0.466 31.353 31.823 -0.006 0.000 0.658 26 V HN -0.246 7.941 8.190 -0.004 0.000 0.452 27 A N -0.187 122.631 122.820 -0.003 0.000 1.902 27 A HA -0.379 3.940 4.320 -0.002 0.000 0.217 27 A C 1.814 179.397 177.584 -0.002 0.000 1.181 27 A CA 3.233 55.269 52.037 -0.002 0.000 0.623 27 A CB -1.053 17.945 19.000 -0.002 0.000 0.818 27 A HN 0.086 8.234 8.150 -0.003 0.000 0.443 28 E N -1.149 119.050 120.200 -0.002 0.000 2.072 28 E HA -0.340 4.010 4.350 -0.000 0.000 0.191 28 E C 2.094 178.693 176.600 -0.001 0.000 0.985 28 E CA 2.707 59.106 56.400 -0.001 0.000 0.801 28 E CB -0.011 29.688 29.700 -0.001 0.000 0.750 28 E HN -0.336 8.023 8.360 -0.002 0.000 0.452 29 A N -1.101 121.717 122.820 -0.003 0.000 1.930 29 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 29 A C 1.860 179.442 177.584 -0.004 0.000 1.175 29 A CA 2.870 54.905 52.037 -0.004 0.000 0.627 29 A CB -0.873 18.124 19.000 -0.005 0.000 0.815 29 A HN -0.367 7.781 8.150 -0.003 0.000 0.443 30 A N -2.573 120.245 122.820 -0.004 0.000 1.972 30 A HA -0.253 4.064 4.320 -0.006 0.000 0.219 30 A C 1.109 178.692 177.584 -0.000 0.000 1.169 30 A CA 2.638 54.673 52.037 -0.004 0.000 0.635 30 A CB -0.361 18.637 19.000 -0.004 0.000 0.810 30 A HN -0.027 8.121 8.150 -0.004 0.000 0.446 31 G N -4.004 104.796 108.800 0.001 0.000 2.662 31 G HA2 0.071 4.035 3.960 0.006 0.000 0.212 31 G HA3 0.071 4.034 3.960 0.004 0.000 0.212 31 G C 0.518 175.420 174.900 0.004 0.000 1.141 31 G CA 0.047 45.149 45.100 0.004 0.000 0.797 31 G HN -0.646 7.538 8.290 0.000 0.106 0.531 32 K N -0.448 119.953 120.400 0.002 0.000 2.148 32 K HA -0.154 4.168 4.320 0.003 0.000 0.204 32 K C 0.538 177.140 176.600 0.004 0.000 1.050 32 K CA 1.247 57.536 56.287 0.003 0.000 0.942 32 K CB 0.359 32.859 32.500 0.001 0.000 0.724 32 K HN -0.292 7.862 8.250 0.001 0.096 0.446 33 T N 2.937 117.493 114.554 0.003 0.000 2.853 33 T HA -0.044 4.308 4.350 0.004 0.000 0.298 33 T C 0.263 174.970 174.700 0.011 0.000 0.978 33 T CA 1.965 64.067 62.100 0.004 0.000 1.152 33 T CB 0.261 69.128 68.868 -0.001 0.000 0.914 33 T HN -0.612 7.607 8.240 0.001 0.022 0.539 34 K N 5.389 125.797 120.400 0.014 0.000 2.358 34 K HA 0.033 4.365 4.320 0.021 0.000 0.197 34 K C 1.059 177.678 176.600 0.031 0.000 1.025 34 K CA 1.394 57.693 56.287 0.020 0.000 1.104 34 K CB 0.427 32.938 32.500 0.017 0.000 0.855 34 K HN 0.389 8.645 8.250 0.011 0.000 0.531 35 E N 0.834 121.051 120.200 0.029 0.000 2.106 35 E HA -0.319 4.062 4.350 0.052 0.000 0.192 35 E C 1.658 178.304 176.600 0.077 0.000 0.984 35 E CA 2.819 59.245 56.400 0.044 0.000 0.806 35 E CB -0.558 29.155 29.700 0.021 0.000 0.750 35 E HN 0.043 8.357 8.360 0.018 0.057 0.458 36 G N -0.747 108.087 108.800 0.056 0.000 2.440 36 G HA2 -0.250 3.769 3.960 0.099 0.000 0.218 36 G HA3 -0.250 3.742 3.960 0.054 0.000 0.218 36 G C 1.398 176.372 174.900 0.123 0.000 1.154 36 G CA 2.124 47.276 45.100 0.086 0.000 0.767 36 G HN 0.463 8.760 8.290 0.032 0.013 0.552 37 V N 2.142 122.103 119.914 0.077 0.000 2.295 37 V HA -0.353 3.801 4.120 0.058 0.000 0.246 37 V C 1.565 177.696 176.094 0.062 0.000 1.049 37 V CA 3.011 65.347 62.300 0.060 0.000 1.024 37 V CB -0.101 31.744 31.823 0.037 0.000 0.648 37 V HN -0.491 7.734 8.190 0.058 0.000 0.447 38 L N -1.636 119.628 121.223 0.069 0.000 2.046 38 L HA -0.315 4.043 4.340 0.030 0.000 0.208 38 L C 1.620 178.533 176.870 0.071 0.000 1.077 38 L CA 2.672 57.546 54.840 0.058 0.000 0.747 38 L CB -0.141 41.953 42.059 0.059 0.000 0.896 38 L HN -0.722 7.549 8.230 0.069 0.000 0.432 39 Y N -0.839 119.462 120.300 0.001 0.000 2.181 39 Y HA -0.311 4.239 4.550 0.001 0.000 0.288 39 Y C 0.426 176.327 175.900 0.002 0.000 1.146 39 Y CA 2.669 60.770 58.100 0.002 0.000 1.164 39 Y CB 1.381 39.842 38.460 0.002 0.000 0.982 39 Y HN -0.241 8.073 8.280 0.233 0.106 0.515 40 V N -3.400 116.518 119.914 0.006 0.000 3.447 40 V HA -0.266 3.858 4.120 0.006 0.000 0.494 40 V C -1.201 174.868 176.094 -0.042 0.000 0.682 40 V CA 0.734 62.993 62.300 -0.069 0.000 2.042 40 V CB -0.431 31.294 31.823 -0.162 0.000 2.480 40 V HN -0.363 7.920 8.190 0.156 0.000 0.505 41 G N 2.692 111.517 108.800 0.042 0.000 4.213 41 G HA2 0.175 4.196 3.960 0.102 0.000 0.274 41 G HA3 0.175 4.217 3.960 0.138 0.000 0.274 41 G C 0.382 175.306 174.900 0.039 0.000 1.033 41 G CA -0.579 44.573 45.100 0.087 0.000 0.822 41 G HN 0.393 8.702 8.290 0.031 0.000 0.432 42 S N 2.637 118.341 115.700 0.007 0.000 2.368 42 S HA -0.462 4.016 4.470 0.014 0.000 0.225 42 S C 1.470 176.071 174.600 0.002 0.000 1.030 42 S CA 3.887 62.089 58.200 0.004 0.000 0.999 42 S CB -0.004 63.191 63.200 -0.008 0.000 0.844 42 S HN 0.072 8.376 8.310 -0.010 0.000 0.459 43 K N -0.097 120.296 120.400 -0.011 0.000 2.057 43 K HA -0.133 4.182 4.320 -0.008 0.000 0.206 43 K C 2.049 178.656 176.600 0.012 0.000 1.050 43 K CA 2.976 59.258 56.287 -0.009 0.000 0.935 43 K CB -0.331 32.153 32.500 -0.027 0.000 0.715 43 K HN 0.070 8.303 8.250 -0.028 0.000 0.439 44 T N 1.589 116.160 114.554 0.028 0.000 2.951 44 T HA -0.195 4.183 4.350 0.048 0.000 0.268 44 T C 1.299 176.028 174.700 0.049 0.000 1.073 44 T CA 3.138 65.269 62.100 0.052 0.000 1.134 44 T CB -0.840 68.083 68.868 0.092 0.000 0.884 44 T HN -0.238 8.015 8.240 0.022 0.000 0.479 45 K N 2.233 122.657 120.400 0.041 0.000 2.063 45 K HA -0.414 3.931 4.320 0.041 0.000 0.208 45 K C 1.986 178.608 176.600 0.037 0.000 1.048 45 K CA 3.809 60.119 56.287 0.037 0.000 0.928 45 K CB -0.180 32.338 32.500 0.030 0.000 0.713 45 K HN 0.248 8.287 8.250 0.036 0.232 0.442 46 E N -1.995 118.224 120.200 0.032 0.000 2.106 46 E HA -0.276 4.096 4.350 0.037 0.000 0.192 46 E C 2.612 179.245 176.600 0.055 0.000 0.984 46 E CA 2.512 58.932 56.400 0.035 0.000 0.806 46 E CB -0.272 29.439 29.700 0.018 0.000 0.750 46 E HN -0.677 7.698 8.360 0.025 0.000 0.458 47 G N -0.144 108.686 108.800 0.050 0.000 2.402 47 G HA2 -0.242 3.763 3.960 0.075 0.000 0.216 47 G HA3 -0.242 3.751 3.960 0.055 0.000 0.216 47 G C 1.391 176.345 174.900 0.090 0.000 1.162 47 G CA 1.953 47.095 45.100 0.069 0.000 0.777 47 G HN -0.621 7.618 8.290 0.039 0.074 0.539 48 V N 3.184 123.137 119.914 0.065 0.000 2.407 48 V HA -0.446 3.704 4.120 0.049 0.000 0.248 48 V C 1.945 178.068 176.094 0.049 0.000 1.055 48 V CA 3.956 66.287 62.300 0.052 0.000 1.049 48 V CB -0.335 31.513 31.823 0.042 0.000 0.662 48 V HN 0.596 8.622 8.190 0.057 0.198 0.455 49 V N 0.537 120.486 119.914 0.058 0.000 2.295 49 V HA -0.617 3.520 4.120 0.029 0.000 0.246 49 V C 1.494 177.624 176.094 0.061 0.000 1.049 49 V CA 5.017 67.347 62.300 0.051 0.000 1.024 49 V CB -0.223 31.632 31.823 0.054 0.000 0.648 49 V HN -0.142 8.084 8.190 0.060 0.000 0.447 50 H N -0.353 118.721 119.070 0.007 0.000 2.353 50 H HA -0.287 4.272 4.556 0.005 0.000 0.300 50 H C 2.070 177.402 175.328 0.006 0.000 1.090 50 H CA 3.847 59.899 56.048 0.006 0.000 1.327 50 H CB -0.082 29.684 29.762 0.006 0.000 1.383 50 H HN -0.437 7.957 8.280 0.189 0.000 0.508 51 G N -1.254 107.553 108.800 0.011 0.000 2.422 51 G HA2 -0.316 3.603 3.960 -0.068 0.000 0.218 51 G HA3 -0.316 3.653 3.960 0.016 0.000 0.218 51 G C 1.352 176.210 174.900 -0.071 0.000 1.146 51 G CA 1.917 46.995 45.100 -0.037 0.000 0.769 51 G HN -0.018 8.256 8.290 0.107 0.081 0.547 52 V N 3.136 123.024 119.914 -0.044 0.000 2.343 52 V HA -0.488 3.613 4.120 -0.031 0.000 0.247 52 V C 1.840 177.895 176.094 -0.065 0.000 1.051 52 V CA 4.036 66.312 62.300 -0.039 0.000 1.036 52 V CB -0.752 31.062 31.823 -0.016 0.000 0.654 52 V HN 0.412 8.398 8.190 -0.017 0.193 0.451 53 A N -0.776 121.985 122.820 -0.099 0.000 1.902 53 A HA -0.334 3.946 4.320 -0.066 0.000 0.217 53 A C 2.018 179.526 177.584 -0.127 0.000 1.181 53 A CA 3.571 55.544 52.037 -0.108 0.000 0.623 53 A CB -0.772 18.151 19.000 -0.129 0.000 0.818 53 A HN -0.047 8.040 8.150 -0.105 0.000 0.443 54 T N 1.408 115.847 114.554 -0.191 0.000 2.708 54 T HA -0.391 3.880 4.350 -0.132 0.000 0.266 54 T C 2.007 176.658 174.700 -0.081 0.000 1.037 54 T CA 5.033 67.044 62.100 -0.148 0.000 1.146 54 T CB -0.119 68.643 68.868 -0.177 0.000 0.865 54 T HN -0.690 7.392 8.240 -0.262 0.000 0.435 55 V N 1.528 121.401 119.914 -0.069 0.000 2.343 55 V HA -0.502 3.597 4.120 -0.034 0.000 0.247 55 V C 1.517 177.590 176.094 -0.034 0.000 1.051 55 V CA 4.275 66.550 62.300 -0.041 0.000 1.036 55 V CB -0.736 31.068 31.823 -0.031 0.000 0.654 55 V HN 0.133 8.209 8.190 -0.084 0.064 0.451 56 A N -0.278 122.519 122.820 -0.039 0.000 1.892 56 A HA -0.453 3.854 4.320 -0.022 0.000 0.218 56 A C 2.071 179.639 177.584 -0.026 0.000 1.188 56 A CA 3.753 55.773 52.037 -0.029 0.000 0.631 56 A CB -1.030 17.952 19.000 -0.030 0.000 0.822 56 A HN 0.781 8.781 8.150 -0.048 0.120 0.447 57 E N -2.109 118.072 120.200 -0.032 0.000 2.072 57 E HA -0.382 3.956 4.350 -0.020 0.000 0.191 57 E C 2.737 179.324 176.600 -0.020 0.000 0.985 57 E CA 3.116 59.501 56.400 -0.025 0.000 0.801 57 E CB -0.202 29.481 29.700 -0.029 0.000 0.750 57 E HN -0.519 7.816 8.360 -0.043 0.000 0.452 58 K N -0.818 119.569 120.400 -0.023 0.000 2.057 58 K HA -0.224 4.087 4.320 -0.014 0.000 0.206 58 K C 2.533 179.125 176.600 -0.014 0.000 1.050 58 K CA 3.200 59.476 56.287 -0.017 0.000 0.935 58 K CB 0.051 32.541 32.500 -0.018 0.000 0.715 58 K HN -0.568 7.587 8.250 -0.029 0.077 0.439 59 T N 2.597 117.142 114.554 -0.015 0.000 2.746 59 T HA -0.439 3.905 4.350 -0.010 0.000 0.267 59 T C 1.457 176.151 174.700 -0.010 0.000 1.039 59 T CA 4.865 66.958 62.100 -0.012 0.000 1.142 59 T CB -0.252 68.608 68.868 -0.013 0.000 0.866 59 T HN 0.708 8.735 8.240 -0.019 0.202 0.444 60 K N 1.463 121.857 120.400 -0.011 0.000 2.063 60 K HA -0.431 3.885 4.320 -0.008 0.000 0.208 60 K C 2.161 178.757 176.600 -0.007 0.000 1.048 60 K CA 3.641 59.923 56.287 -0.009 0.000 0.928 60 K CB -0.100 32.395 32.500 -0.009 0.000 0.713 60 K HN 0.109 8.248 8.250 -0.013 0.103 0.442 61 E N -1.589 118.606 120.200 -0.008 0.000 2.077 61 E HA -0.349 3.998 4.350 -0.005 0.000 0.193 61 E C 2.741 179.338 176.600 -0.005 0.000 0.989 61 E CA 3.063 59.459 56.400 -0.006 0.000 0.800 61 E CB -0.159 29.538 29.700 -0.006 0.000 0.746 61 E HN -0.637 7.718 8.360 -0.009 0.000 0.452 62 Q N -1.166 118.631 119.800 -0.006 0.000 2.119 62 Q HA -0.222 4.115 4.340 -0.004 0.000 0.201 62 Q C 2.736 178.734 176.000 -0.004 0.000 0.972 62 Q CA 2.507 58.307 55.803 -0.005 0.000 0.847 62 Q CB -0.201 28.534 28.738 -0.005 0.000 0.903 62 Q HN -0.307 7.887 8.270 -0.007 0.072 0.433 63 V N 1.068 120.980 119.914 -0.005 0.000 2.332 63 V HA -0.516 3.602 4.120 -0.003 0.000 0.248 63 V C 1.988 178.080 176.094 -0.003 0.000 1.055 63 V CA 4.537 66.835 62.300 -0.004 0.000 1.038 63 V CB -0.299 31.521 31.823 -0.004 0.000 0.651 63 V HN 0.868 8.863 8.190 -0.005 0.192 0.450 64 T N 1.206 115.758 114.554 -0.003 0.000 2.746 64 T HA -0.444 3.905 4.350 -0.002 0.000 0.267 64 T C 1.887 176.586 174.700 -0.002 0.000 1.039 64 T CA 5.202 67.301 62.100 -0.002 0.000 1.142 64 T CB -0.633 68.234 68.868 -0.002 0.000 0.866 64 T HN -0.239 7.992 8.240 -0.004 0.006 0.444 65 N N 1.402 120.101 118.700 -0.002 0.000 2.120 65 N HA -0.224 4.516 4.740 -0.001 0.000 0.188 65 N C 2.361 177.870 175.510 -0.001 0.000 1.024 65 N CA 2.856 55.906 53.050 -0.001 0.000 0.852 65 N CB -0.379 38.107 38.487 -0.002 0.000 1.003 65 N HN -0.712 7.587 8.380 -0.002 0.080 0.424 66 V N -0.225 119.688 119.914 -0.001 0.000 2.343 66 V HA -0.408 3.712 4.120 -0.001 0.000 0.247 66 V C 1.806 177.900 176.094 -0.000 0.000 1.051 66 V CA 4.620 66.920 62.300 -0.001 0.000 1.036 66 V CB -0.624 31.198 31.823 -0.002 0.000 0.654 66 V HN 0.257 8.368 8.190 -0.002 0.078 0.451 67 G N -1.444 107.356 108.800 -0.001 0.000 2.440 67 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 67 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.218 67 G C 1.092 175.993 174.900 0.000 0.000 1.154 67 G CA 2.545 47.645 45.100 -0.000 0.000 0.767 67 G HN 0.426 8.715 8.290 -0.001 0.000 0.552 68 G N 0.609 109.409 108.800 0.000 0.000 2.418 68 G HA2 -0.341 3.620 3.960 0.001 0.000 0.217 68 G HA3 -0.341 3.619 3.960 0.001 0.000 0.217 68 G C 0.660 175.560 174.900 0.001 0.000 1.158 68 G CA 1.442 46.542 45.100 0.001 0.000 0.771 68 G HN -0.282 8.008 8.290 -0.000 0.000 0.545 69 A N 2.389 125.209 122.820 0.001 0.000 1.933 69 A HA -0.225 4.095 4.320 0.001 0.000 0.218 69 A C 1.967 179.552 177.584 0.002 0.000 1.175 69 A CA 2.675 54.712 52.037 0.001 0.000 0.628 69 A CB -0.560 18.441 19.000 0.001 0.000 0.814 69 A HN -0.419 7.651 8.150 0.000 0.080 0.444 70 V N -3.580 116.334 119.914 0.001 0.000 2.343 70 V HA -0.487 3.634 4.120 0.002 0.000 0.247 70 V C 1.616 177.712 176.094 0.003 0.000 1.051 70 V CA 3.868 66.170 62.300 0.002 0.000 1.036 70 V CB -0.400 31.424 31.823 0.002 0.000 0.654 70 V HN -0.042 8.066 8.190 0.001 0.082 0.451 71 V N 1.801 121.717 119.914 0.002 0.000 2.343 71 V HA -0.558 3.564 4.120 0.003 0.000 0.247 71 V C 1.911 178.007 176.094 0.003 0.000 1.051 71 V CA 4.504 66.806 62.300 0.003 0.000 1.036 71 V CB -0.209 31.615 31.823 0.002 0.000 0.654 71 V HN -0.181 8.010 8.190 0.002 0.000 0.451 72 T N 2.110 116.666 114.554 0.003 0.000 2.720 72 T HA -0.431 3.921 4.350 0.003 0.000 0.268 72 T C 2.068 176.770 174.700 0.003 0.000 1.037 72 T CA 5.694 67.796 62.100 0.003 0.000 1.144 72 T CB -0.779 68.090 68.868 0.002 0.000 0.864 72 T HN -0.012 8.230 8.240 0.002 0.000 0.444 73 G N 0.844 109.646 108.800 0.003 0.000 2.418 73 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 73 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 73 G C 1.047 175.950 174.900 0.005 0.000 1.158 73 G CA 1.950 47.052 45.100 0.004 0.000 0.771 73 G HN -0.254 8.038 8.290 0.003 0.000 0.545 74 V N 2.826 122.743 119.914 0.005 0.000 2.358 74 V HA -0.476 3.648 4.120 0.007 0.000 0.246 74 V C 2.034 178.132 176.094 0.006 0.000 1.047 74 V CA 4.631 66.934 62.300 0.006 0.000 1.035 74 V CB -0.421 31.405 31.823 0.006 0.000 0.658 74 V HN -0.314 7.798 8.190 0.004 0.081 0.452 75 T N 2.178 116.735 114.554 0.005 0.000 2.777 75 T HA -0.378 3.976 4.350 0.006 0.000 0.266 75 T C 1.722 176.425 174.700 0.005 0.000 1.040 75 T CA 5.095 67.198 62.100 0.005 0.000 1.141 75 T CB -0.171 68.699 68.868 0.004 0.000 0.868 75 T HN 0.272 8.439 8.240 0.005 0.076 0.444 76 A N 1.749 124.572 122.820 0.005 0.000 1.898 76 A HA -0.164 4.159 4.320 0.005 0.000 0.216 76 A C 1.820 179.407 177.584 0.005 0.000 1.181 76 A CA 2.893 54.933 52.037 0.005 0.000 0.620 76 A CB -0.513 18.489 19.000 0.004 0.000 0.819 76 A HN 0.396 8.436 8.150 0.005 0.113 0.442 77 V N -0.519 119.399 119.914 0.006 0.000 2.307 77 V HA -0.495 3.628 4.120 0.006 0.000 0.245 77 V C 2.228 178.326 176.094 0.007 0.000 1.045 77 V CA 3.748 66.052 62.300 0.007 0.000 1.024 77 V CB -0.679 31.149 31.823 0.008 0.000 0.651 77 V HN 0.134 8.220 8.190 0.006 0.107 0.449 78 A N -1.341 121.483 122.820 0.008 0.000 1.902 78 A HA -0.367 3.958 4.320 0.009 0.000 0.217 78 A C 2.314 179.903 177.584 0.008 0.000 1.181 78 A CA 3.316 55.358 52.037 0.008 0.000 0.623 78 A CB -0.751 18.253 19.000 0.008 0.000 0.818 78 A HN -0.253 7.901 8.150 0.007 0.000 0.443 79 Q N -1.920 117.884 119.800 0.007 0.000 2.079 79 Q HA -0.339 4.006 4.340 0.008 0.000 0.200 79 Q C 2.424 178.428 176.000 0.007 0.000 0.974 79 Q CA 3.113 58.920 55.803 0.007 0.000 0.840 79 Q CB -0.041 28.701 28.738 0.006 0.000 0.898 79 Q HN -0.437 7.837 8.270 0.007 0.000 0.430 80 K N -0.574 119.829 120.400 0.005 0.000 2.148 80 K HA -0.279 4.043 4.320 0.004 0.000 0.204 80 K C 2.356 178.958 176.600 0.003 0.000 1.050 80 K CA 3.173 59.463 56.287 0.004 0.000 0.942 80 K CB -0.117 32.386 32.500 0.003 0.000 0.724 80 K HN -0.543 7.710 8.250 0.005 0.000 0.446 81 T N 2.257 116.813 114.554 0.004 0.000 2.821 81 T HA -0.282 4.067 4.350 -0.001 0.000 0.267 81 T C 2.124 176.826 174.700 0.003 0.000 1.046 81 T CA 4.462 66.563 62.100 0.002 0.000 1.139 81 T CB -0.427 68.443 68.868 0.004 0.000 0.871 81 T HN -0.300 7.924 8.240 0.005 0.019 0.454 82 V N 1.422 121.340 119.914 0.007 0.000 2.358 82 V HA -0.431 3.696 4.120 0.011 0.000 0.246 82 V C 1.814 177.916 176.094 0.012 0.000 1.047 82 V CA 4.570 66.876 62.300 0.011 0.000 1.035 82 V CB -0.589 31.242 31.823 0.013 0.000 0.658 82 V HN -0.353 7.755 8.190 0.007 0.086 0.452 83 E N -0.327 119.879 120.200 0.010 0.000 2.072 83 E HA -0.288 4.072 4.350 0.017 0.000 0.191 83 E C 2.726 179.330 176.600 0.006 0.000 0.985 83 E CA 2.988 59.395 56.400 0.011 0.000 0.801 83 E CB -0.310 29.395 29.700 0.009 0.000 0.750 83 E HN -0.256 8.109 8.360 0.008 0.000 0.452 84 G N -1.610 107.190 108.800 -0.000 0.000 2.422 84 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.218 84 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.218 84 G C 0.741 175.631 174.900 -0.017 0.000 1.146 84 G CA 1.705 46.800 45.100 -0.009 0.000 0.769 84 G HN 0.265 8.450 8.290 0.001 0.105 0.547 85 A N 1.724 124.536 122.820 -0.012 0.000 1.902 85 A HA -0.196 4.104 4.320 -0.035 0.000 0.217 85 A C 2.133 179.706 177.584 -0.018 0.000 1.181 85 A CA 2.985 55.010 52.037 -0.019 0.000 0.623 85 A CB -0.789 18.208 19.000 -0.005 0.000 0.818 85 A HN -0.149 7.986 8.150 -0.005 0.013 0.443 86 G N -2.536 106.271 108.800 0.013 0.000 2.422 86 G HA2 -0.372 3.638 3.960 0.084 0.000 0.218 86 G HA3 -0.372 3.626 3.960 0.064 0.000 0.218 86 G C 1.382 176.290 174.900 0.013 0.000 1.146 86 G CA 1.799 46.927 45.100 0.047 0.000 0.769 86 G HN -0.326 7.974 8.290 0.016 0.000 0.547 87 S N 1.932 117.628 115.700 -0.006 0.000 2.382 87 S HA -0.221 4.247 4.470 -0.002 0.000 0.228 87 S C 2.064 176.626 174.600 -0.064 0.000 1.027 87 S CA 2.801 60.989 58.200 -0.020 0.000 0.991 87 S CB -0.308 62.883 63.200 -0.014 0.000 0.823 87 S HN -0.438 7.794 8.310 -0.002 0.077 0.469 88 I N 1.176 121.697 120.570 -0.082 0.000 2.226 88 I HA -0.506 3.604 4.170 -0.099 0.000 0.245 88 I C 1.312 177.300 176.117 -0.215 0.000 1.100 88 I CA 3.972 65.201 61.300 -0.118 0.000 1.374 88 I CB -0.287 37.652 38.000 -0.101 0.000 1.057 88 I HN -0.234 7.939 8.210 -0.062 0.000 0.413 89 A N -0.562 122.078 122.820 -0.301 0.000 1.933 89 A HA -0.203 3.727 4.320 -0.651 0.000 0.218 89 A C 2.404 179.460 177.584 -0.880 0.000 1.175 89 A CA 2.736 54.351 52.037 -0.704 0.000 0.628 89 A CB -0.671 17.858 19.000 -0.785 0.000 0.814 89 A HN -0.222 7.807 8.150 -0.202 0.000 0.444 90 A N -1.394 121.203 122.820 -0.371 0.000 1.902 90 A HA -0.307 4.059 4.320 0.075 0.000 0.217 90 A C 1.866 179.390 177.584 -0.101 0.000 1.181 90 A CA 2.801 54.785 52.037 -0.088 0.000 0.623 90 A CB -0.661 18.371 19.000 0.054 0.000 0.818 90 A HN -0.077 7.867 8.150 -0.216 0.076 0.443 91 A N -2.702 120.049 122.820 -0.116 0.000 1.933 91 A HA -0.222 4.071 4.320 -0.046 0.000 0.218 91 A C 2.258 179.781 177.584 -0.101 0.000 1.175 91 A CA 2.600 54.589 52.037 -0.081 0.000 0.628 91 A CB -0.307 18.650 19.000 -0.072 0.000 0.814 91 A HN -0.143 7.931 8.150 -0.127 0.000 0.444 92 T N -4.911 109.538 114.554 -0.174 0.000 2.915 92 T HA -0.262 4.023 4.350 -0.108 0.000 0.269 92 T C 1.387 176.014 174.700 -0.122 0.000 1.071 92 T CA 1.585 63.588 62.100 -0.161 0.000 1.132 92 T CB 0.292 69.025 68.868 -0.226 0.000 0.878 92 T HN -0.313 7.699 8.240 -0.234 0.088 0.479 93 G N 0.468 109.188 108.800 -0.133 0.000 2.137 93 G HA2 -0.304 3.727 3.960 0.119 0.000 0.237 93 G HA3 -0.304 3.677 3.960 0.036 0.000 0.237 93 G C -0.089 174.899 174.900 0.146 0.000 1.002 93 G CA -0.010 45.112 45.100 0.036 0.000 0.702 93 G HN -0.556 7.461 8.290 -0.229 0.136 0.515 94 F N -3.176 116.769 119.950 -0.008 0.000 2.417 94 F HA -0.537 3.984 4.527 -0.009 0.000 0.225 94 F C -1.141 174.654 175.800 -0.008 0.000 1.032 94 F CA 0.936 58.931 58.000 -0.008 0.000 0.919 94 F CB -1.370 37.626 39.000 -0.007 0.000 1.012 94 F HN -0.566 7.371 8.300 -0.559 0.027 0.819 95 V N 0.910 120.867 119.914 0.073 0.000 2.531 95 V HA 0.118 4.282 4.120 0.073 0.000 0.301 95 V C -0.025 176.088 176.094 0.033 0.000 1.034 95 V CA -1.167 61.164 62.300 0.052 0.000 0.865 95 V CB 1.894 33.729 31.823 0.020 0.000 0.995 95 V HN -0.405 7.781 8.190 -0.007 0.000 0.424 96 K N 5.181 125.604 120.400 0.037 0.000 2.057 96 K HA -0.140 4.196 4.320 0.027 0.000 0.207 96 K C 0.054 176.660 176.600 0.010 0.000 1.049 96 K CA 1.573 57.875 56.287 0.025 0.000 0.931 96 K CB 0.323 32.838 32.500 0.024 0.000 0.714 96 K HN 0.274 8.550 8.250 0.044 0.000 0.440 97 K N -1.194 119.211 120.400 0.008 0.000 2.464 97 K HA 0.054 4.372 4.320 -0.003 0.000 0.253 97 K C -1.750 174.849 176.600 -0.001 0.000 0.933 97 K CA -0.622 55.665 56.287 0.001 0.000 0.801 97 K CB 1.657 34.159 32.500 0.002 0.000 1.271 97 K HN -0.609 7.649 8.250 0.013 0.000 0.430 98 D N 2.338 122.734 120.400 -0.007 0.000 2.347 98 D HA 0.093 4.730 4.640 -0.007 0.000 0.235 98 D C -0.586 175.711 176.300 -0.005 0.000 1.149 98 D CA 0.271 54.267 54.000 -0.008 0.000 0.850 98 D CB 0.034 40.825 40.800 -0.014 0.000 1.061 98 D HN 0.111 8.475 8.370 -0.009 0.000 0.487 99 Q N 4.235 124.034 119.800 -0.003 0.000 2.416 99 Q HA 0.251 4.590 4.340 -0.003 0.000 0.281 99 Q C -1.679 174.320 176.000 -0.001 0.000 1.067 99 Q CA -0.714 55.088 55.803 -0.002 0.000 0.809 99 Q CB 2.040 30.778 28.738 0.000 0.000 1.418 99 Q HN 0.210 8.480 8.270 -0.001 0.000 0.411 100 L N 1.865 123.088 121.223 -0.001 0.000 2.362 100 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 100 L C -0.120 176.750 176.870 -0.000 0.000 1.002 100 L CA -0.257 54.583 54.840 -0.001 0.000 0.818 100 L CB 0.978 43.035 42.059 -0.002 0.000 1.298 100 L HN 0.317 8.546 8.230 -0.002 0.000 0.420 101 G N 0.656 109.456 108.800 0.001 0.000 2.728 101 G HA2 -0.236 3.724 3.960 0.001 0.000 0.294 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.294 101 G C -1.403 173.497 174.900 0.001 0.000 1.342 101 G CA -0.909 44.191 45.100 0.001 0.000 0.866 101 G HN -0.091 8.200 8.290 0.001 0.000 0.534 102 K N -0.338 120.063 120.400 0.001 0.000 2.156 102 K HA 0.072 4.393 4.320 0.002 0.000 0.250 102 K C -0.898 175.703 176.600 0.001 0.000 0.955 102 K CA -0.822 55.466 56.287 0.002 0.000 0.855 102 K CB 1.095 33.596 32.500 0.002 0.000 1.101 102 K HN 0.011 8.262 8.250 0.001 0.000 0.434 103 N N 2.205 120.906 118.700 0.001 0.000 2.415 103 N HA -0.025 4.715 4.740 0.001 0.000 0.246 103 N C -0.360 175.150 175.510 0.001 0.000 1.078 103 N CA 0.042 53.093 53.050 0.001 0.000 0.942 103 N CB 0.161 38.649 38.487 0.001 0.000 1.140 103 N HN 0.149 8.531 8.380 0.002 0.000 0.501 104 E N 5.334 125.535 120.200 0.001 0.000 2.384 104 E HA -0.065 4.286 4.350 0.001 0.000 0.266 104 E C -0.944 175.656 176.600 0.000 0.000 1.012 104 E CA 0.268 56.668 56.400 0.000 0.000 0.901 104 E CB 0.803 30.503 29.700 0.000 0.000 0.967 104 E HN 0.166 8.527 8.360 0.001 0.000 0.435 105 E N 2.635 122.836 120.200 0.000 0.000 2.293 105 E HA 0.212 4.562 4.350 0.000 0.000 0.270 105 E C -0.783 175.817 176.600 0.000 0.000 0.879 105 E CA -0.247 56.154 56.400 0.000 0.000 0.756 105 E CB 1.848 31.548 29.700 0.000 0.000 1.208 105 E HN 0.070 8.430 8.360 0.000 0.000 0.428 106 G N 0.247 109.047 108.800 -0.000 0.000 2.342 106 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.297 106 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.297 106 G C -1.920 172.979 174.900 -0.000 0.000 1.313 106 G CA 0.319 45.419 45.100 -0.000 0.000 0.830 106 G HN 0.043 8.333 8.290 -0.000 0.000 0.506 107 A N -0.620 122.200 122.820 -0.000 0.000 2.301 107 A HA -0.074 4.246 4.320 -0.000 0.000 0.283 107 A C -2.224 175.360 177.584 -0.000 0.000 1.419 107 A CA -0.332 51.705 52.037 -0.000 0.000 0.730 107 A CB -1.004 17.995 19.000 -0.000 0.000 1.161 107 A HN -0.177 7.973 8.150 -0.000 0.000 0.356 108 P HA 0.027 4.447 4.420 -0.001 0.000 0.269 108 P C -0.923 176.377 177.300 -0.001 0.000 1.209 108 P CA -0.109 62.990 63.100 -0.001 0.000 0.776 108 P CB 0.535 32.234 31.700 -0.001 0.000 0.876 109 Q N 0.896 120.696 119.800 -0.001 0.000 2.416 109 Q HA 0.309 4.648 4.340 -0.001 0.000 0.281 109 Q C -1.509 174.491 176.000 -0.001 0.000 1.067 109 Q CA -0.855 54.948 55.803 -0.001 0.000 0.809 109 Q CB 2.514 31.252 28.738 -0.001 0.000 1.418 109 Q HN 0.014 8.284 8.270 -0.001 0.000 0.411 110 E N 0.964 121.164 120.200 -0.001 0.000 2.314 110 E HA 0.417 4.767 4.350 -0.001 0.000 0.272 110 E C -1.071 175.528 176.600 -0.001 0.000 0.884 110 E CA -0.041 56.359 56.400 -0.001 0.000 0.753 110 E CB 1.173 30.873 29.700 -0.001 0.000 1.213 110 E HN 0.438 8.798 8.360 -0.001 0.000 0.432 111 G N 1.326 110.125 108.800 -0.001 0.000 2.342 111 G HA2 0.156 4.115 3.960 -0.001 0.000 0.297 111 G HA3 0.156 4.115 3.960 -0.001 0.000 0.297 111 G C -1.765 173.134 174.900 -0.002 0.000 1.313 111 G CA -0.435 44.664 45.100 -0.001 0.000 0.830 111 G HN -0.036 8.253 8.290 -0.001 0.000 0.506 112 I N -2.122 118.447 120.570 -0.002 0.000 3.002 112 I HA 0.403 4.571 4.170 -0.002 0.000 0.310 112 I C -1.388 174.728 176.117 -0.002 0.000 1.087 112 I CA -1.087 60.211 61.300 -0.002 0.000 1.017 112 I CB 2.431 40.430 38.000 -0.002 0.000 1.226 112 I HN -0.064 8.145 8.210 -0.002 0.000 0.443 113 L N 2.787 124.009 121.223 -0.002 0.000 2.296 113 L HA 0.285 4.624 4.340 -0.002 0.000 0.286 113 L C 0.339 177.207 176.870 -0.002 0.000 1.023 113 L CA -0.364 54.475 54.840 -0.002 0.000 0.812 113 L CB 0.792 42.849 42.059 -0.003 0.000 1.223 113 L HN 0.100 8.328 8.230 -0.002 0.000 0.421 114 E N 1.231 121.430 120.200 -0.002 0.000 2.106 114 E HA -0.246 4.102 4.350 -0.002 0.000 0.192 114 E C 0.105 176.703 176.600 -0.003 0.000 0.984 114 E CA 1.237 57.635 56.400 -0.002 0.000 0.806 114 E CB 0.346 30.044 29.700 -0.002 0.000 0.750 114 E HN 0.239 8.598 8.360 -0.002 0.000 0.458 115 D N -0.295 120.103 120.400 -0.003 0.000 2.336 115 D HA 0.002 4.640 4.640 -0.003 0.000 0.249 115 D C -0.529 175.769 176.300 -0.004 0.000 1.213 115 D CA -0.310 53.688 54.000 -0.003 0.000 0.870 115 D CB 0.071 40.870 40.800 -0.003 0.000 1.076 115 D HN -0.319 8.036 8.370 -0.002 0.014 0.483 116 M N 4.730 124.327 119.600 -0.004 0.000 2.245 116 M HA -0.078 4.399 4.480 -0.005 0.000 0.312 116 M C -1.662 174.635 176.300 -0.005 0.000 1.070 116 M CA -0.513 54.784 55.300 -0.005 0.000 1.162 116 M CB -0.159 32.438 32.600 -0.005 0.000 1.448 116 M HN 0.005 8.293 8.290 -0.004 0.000 0.446 117 P HA 0.028 4.445 4.420 -0.006 0.000 0.269 117 P C -0.760 176.536 177.300 -0.007 0.000 1.209 117 P CA -0.392 62.704 63.100 -0.007 0.000 0.776 117 P CB 0.485 32.180 31.700 -0.008 0.000 0.876 118 V N 2.308 122.218 119.914 -0.007 0.000 2.295 118 V HA -0.310 3.805 4.120 -0.007 0.000 0.246 118 V C -0.108 175.980 176.094 -0.010 0.000 1.049 118 V CA 0.916 63.212 62.300 -0.008 0.000 1.024 118 V CB -0.065 31.753 31.823 -0.007 0.000 0.648 118 V HN -0.035 8.151 8.190 -0.007 0.000 0.447 119 D N -3.078 117.316 120.400 -0.011 0.000 3.133 119 D HA -0.111 4.520 4.640 -0.015 0.000 0.239 119 D C -1.482 174.808 176.300 -0.016 0.000 1.136 119 D CA 0.146 54.137 54.000 -0.015 0.000 0.898 119 D CB -1.214 39.576 40.800 -0.016 0.000 0.959 119 D HN -0.012 8.352 8.370 -0.010 0.000 0.415 120 P HA -0.129 4.283 4.420 -0.013 0.000 0.216 120 P C -0.651 176.637 177.300 -0.020 0.000 1.150 120 P CA 0.827 63.919 63.100 -0.015 0.000 0.843 120 P CB 0.186 31.878 31.700 -0.012 0.000 0.787 121 D N -0.525 119.859 120.400 -0.025 0.000 2.414 121 D HA -0.044 4.575 4.640 -0.035 0.000 0.242 121 D C 0.109 176.385 176.300 -0.039 0.000 1.129 121 D CA 0.838 54.817 54.000 -0.035 0.000 0.885 121 D CB 0.010 40.784 40.800 -0.043 0.000 1.198 121 D HN -0.089 8.251 8.370 -0.024 0.015 0.437 122 N N 1.629 120.301 118.700 -0.046 0.000 2.280 122 N HA -0.079 4.640 4.740 -0.035 0.000 0.192 122 N C -0.851 174.621 175.510 -0.065 0.000 1.109 122 N CA -0.198 52.825 53.050 -0.044 0.000 0.855 122 N CB 0.463 38.929 38.487 -0.035 0.000 0.974 122 N HN 0.150 8.501 8.380 -0.048 0.000 0.482 123 E N -2.904 117.242 120.200 -0.090 0.000 2.494 123 E HA -0.306 3.950 4.350 -0.157 0.000 0.249 123 E C -1.970 174.525 176.600 -0.174 0.000 1.184 123 E CA 0.957 57.279 56.400 -0.129 0.000 0.727 123 E CB -1.039 28.608 29.700 -0.088 0.000 1.281 123 E HN 0.006 8.241 8.360 -0.082 0.076 0.405 124 A N -2.772 119.944 122.820 -0.174 0.000 2.414 124 A HA 0.232 4.451 4.320 -0.169 0.000 0.306 124 A C -0.551 176.928 177.584 -0.176 0.000 1.054 124 A CA -0.715 51.233 52.037 -0.150 0.000 0.724 124 A CB 1.680 20.658 19.000 -0.037 0.000 1.267 124 A HN -0.383 7.657 8.150 -0.142 0.024 0.418 125 Y N 1.515 121.814 120.300 -0.001 0.000 2.181 125 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 125 Y C 0.089 175.990 175.900 0.001 0.000 1.146 125 Y CA 1.071 59.171 58.100 -0.000 0.000 1.164 125 Y CB 0.105 38.565 38.460 -0.000 0.000 0.982 125 Y HN 0.250 8.559 8.280 0.049 0.000 0.515 126 E N -1.135 119.157 120.200 0.154 0.000 8.353 126 E HA -0.180 4.211 4.350 0.069 0.000 0.467 126 E C -1.449 175.202 176.600 0.086 0.000 0.960 126 E CA 0.158 56.609 56.400 0.085 0.000 1.669 126 E CB 0.286 30.014 29.700 0.047 0.000 0.996 126 E HN -0.452 8.012 8.360 0.173 0.000 0.304 127 M N 2.826 122.461 119.600 0.058 0.000 2.314 127 M HA 0.417 4.928 4.480 0.051 0.000 0.342 127 M C -1.779 174.549 176.300 0.046 0.000 1.171 127 M CA -1.829 53.500 55.300 0.049 0.000 1.098 127 M CB 0.415 33.038 32.600 0.039 0.000 1.559 127 M HN 0.241 8.559 8.290 0.047 0.000 0.459 128 P HA 0.319 4.762 4.420 0.039 0.000 0.274 128 P C -0.451 176.876 177.300 0.044 0.000 1.231 128 P CA -0.707 62.416 63.100 0.039 0.000 0.790 128 P CB 1.623 33.342 31.700 0.031 0.000 0.951 129 S N 0.750 116.476 115.700 0.044 0.000 2.562 129 S HA -0.123 4.394 4.470 0.077 0.000 0.221 129 S C 1.273 175.896 174.600 0.038 0.000 0.975 129 S CA 1.788 60.021 58.200 0.055 0.000 0.918 129 S CB 0.064 63.296 63.200 0.053 0.000 0.772 129 S HN 0.236 8.569 8.310 0.038 0.000 0.531 130 E N 0.942 121.158 120.200 0.026 0.000 2.106 130 E HA -0.219 4.136 4.350 0.009 0.000 0.192 130 E C 1.692 178.296 176.600 0.007 0.000 0.984 130 E CA 2.234 58.642 56.400 0.013 0.000 0.806 130 E CB 0.039 29.746 29.700 0.012 0.000 0.750 130 E HN 0.018 8.331 8.360 0.028 0.064 0.458 131 E N -2.263 117.946 120.200 0.015 0.000 2.072 131 E HA -0.204 4.147 4.350 0.000 0.000 0.191 131 E C 0.968 177.568 176.600 -0.000 0.000 0.985 131 E CA 0.457 56.863 56.400 0.009 0.000 0.801 131 E CB 0.291 30.003 29.700 0.020 0.000 0.750 131 E HN -0.280 8.094 8.360 0.024 0.000 0.452 132 G N -0.369 108.445 108.800 0.023 0.000 2.698 132 G HA2 -0.407 3.586 3.960 0.054 0.000 0.233 132 G HA3 -0.407 3.486 3.960 -0.113 0.000 0.233 132 G C -1.935 173.001 174.900 0.061 0.000 1.352 132 G CA 0.099 45.194 45.100 -0.008 0.000 0.879 132 G HN -0.398 7.921 8.290 0.048 0.000 0.567 133 Y N -3.115 117.162 120.300 -0.038 0.000 2.625 133 Y HA 0.281 4.793 4.550 -0.064 0.000 0.338 133 Y C -1.658 174.178 175.900 -0.107 0.000 1.123 133 Y CA -2.383 55.680 58.100 -0.062 0.000 1.046 133 Y CB 1.088 39.520 38.460 -0.047 0.000 1.299 133 Y HN -0.236 7.635 8.280 -0.681 0.000 0.464 134 Q N 3.349 123.147 119.800 -0.003 0.000 2.278 134 Q HA 0.121 4.213 4.340 -0.413 0.000 0.257 134 Q C -0.810 175.137 176.000 -0.088 0.000 0.928 134 Q CA 0.168 55.820 55.803 -0.252 0.000 0.932 134 Q CB 1.288 29.806 28.738 -0.367 0.000 1.221 134 Q HN 0.283 8.603 8.270 0.083 0.000 0.434 135 D N 2.054 122.379 120.400 -0.125 0.000 2.349 135 D HA -0.057 4.682 4.640 0.165 0.000 0.214 135 D C -0.670 175.694 176.300 0.107 0.000 1.063 135 D CA 0.578 54.640 54.000 0.102 0.000 0.847 135 D CB 0.495 41.423 40.800 0.212 0.000 0.933 135 D HN 0.545 8.748 8.370 -0.277 0.000 0.513 136 Y N -4.157 116.175 120.300 0.054 0.000 2.588 136 Y HA 0.296 4.867 4.550 0.035 0.000 0.343 136 Y C -1.696 174.221 175.900 0.028 0.000 1.065 136 Y CA -1.947 56.173 58.100 0.034 0.000 1.038 136 Y CB 1.694 40.166 38.460 0.020 0.000 1.297 136 Y HN -0.714 7.066 8.280 -0.714 0.072 0.467 137 E N -0.359 119.980 120.200 0.232 0.000 2.222 137 E HA 0.478 4.858 4.350 0.050 0.000 0.272 137 E C -0.781 175.955 176.600 0.226 0.000 0.982 137 E CA -4.129 52.356 56.400 0.142 0.000 0.842 137 E CB 0.150 29.900 29.700 0.083 0.000 1.144 137 E HN 0.281 8.793 8.360 0.253 0.000 0.397 138 P HA -0.128 4.405 4.420 0.187 0.000 0.223 138 P C -0.130 177.222 177.300 0.086 0.000 1.151 138 P CA 1.622 64.803 63.100 0.135 0.000 0.787 138 P CB 0.081 31.833 31.700 0.086 0.000 0.788 139 E N -1.582 118.662 120.200 0.072 0.000 2.106 139 E HA -0.173 4.200 4.350 0.038 0.000 0.192 139 E C -0.215 176.411 176.600 0.043 0.000 0.984 139 E CA 1.049 57.477 56.400 0.048 0.000 0.806 139 E CB 0.064 29.788 29.700 0.040 0.000 0.750 139 E HN 0.502 8.863 8.360 0.077 0.045 0.458 140 A N 0.000 122.855 122.820 0.058 0.000 2.254 140 A HA 0.000 4.331 4.320 0.018 0.000 0.244 140 A CA 0.000 52.059 52.037 0.037 0.000 0.836 140 A CB 0.000 19.016 19.000 0.027 0.000 0.831 140 A HN 0.000 8.201 8.150 0.085 0.000 0.486