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 2cm9_1_A DATA FIRST_RESID 23 DATA SEQUENCE DcTGSEPVDA FQAFSEGKEA YVLVRSTDPK ARDcLKGEPA GEKQDNTLPV DATA SEQUENCE MMTFKQGTDW ASTDWTFTLD GAKVTATLGQ LTQNREVVYD SQSHHcHVDK DATA SEQUENCE VEKEVPDYEM WMLDAGGLEV EVEccRQKLE ELASGRNQMY PHLKDc 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 23 D HA 0.000 4.640 4.640 0.000 0.000 0.175 23 D C 0.000 176.316 176.300 0.027 0.000 2.045 23 D CA 0.000 54.011 54.000 0.018 0.000 0.868 23 D CB 0.000 40.815 40.800 0.025 0.000 0.688 24 c N 1.564 120.189 118.600 0.041 0.000 4.475 24 c HA -0.141 4.427 4.570 -0.003 0.000 0.280 24 c C 0.409 174.594 174.090 0.159 0.000 1.338 24 c CA 0.813 57.185 56.329 0.071 0.000 1.893 24 c CB -2.935 39.575 42.510 -0.000 0.000 1.299 24 c HN 0.417 8.647 8.230 0.000 0.000 0.767 25 T N 1.055 115.683 114.554 0.124 0.000 2.902 25 T HA 0.443 4.791 4.350 -0.003 0.000 0.301 25 T C 0.995 175.776 174.700 0.135 0.000 1.012 25 T CA 1.054 63.238 62.100 0.139 0.000 1.151 25 T CB 1.161 70.071 68.868 0.069 0.000 0.946 25 T HN 0.768 9.008 8.240 0.000 0.000 0.542 26 G N 1.449 110.313 108.800 0.107 0.000 2.940 26 G HA2 0.477 4.436 3.960 -0.003 0.000 0.164 26 G HA3 0.477 4.436 3.960 -0.003 0.000 0.164 26 G C -0.172 174.631 174.900 -0.160 0.000 1.326 26 G CA -0.579 44.449 45.100 -0.120 0.000 1.020 26 G HN 0.666 8.956 8.290 0.000 0.000 0.586 27 S N 0.128 115.671 115.700 -0.262 0.000 2.481 27 S HA 0.379 4.848 4.470 -0.003 0.000 0.276 27 S C -0.438 174.099 174.600 -0.105 0.000 1.247 27 S CA -0.091 58.004 58.200 -0.174 0.000 1.053 27 S CB -0.090 62.992 63.200 -0.196 0.000 0.925 27 S HN 0.373 8.683 8.310 0.000 0.000 0.491 28 E N 3.956 124.126 120.200 -0.049 0.000 2.331 28 E HA 0.431 4.779 4.350 -0.003 0.000 0.275 28 E C -2.290 174.305 176.600 -0.009 0.000 0.895 28 E CA -1.736 54.648 56.400 -0.026 0.000 0.753 28 E CB 1.155 30.847 29.700 -0.012 0.000 1.216 28 E HN 0.568 8.928 8.360 0.000 0.000 0.434 29 P HA 0.148 4.568 4.420 0.000 0.000 0.274 29 P C -0.400 176.883 177.300 -0.027 0.000 1.246 29 P CA -0.502 62.589 63.100 -0.015 0.000 0.795 29 P CB 0.580 32.273 31.700 -0.013 0.000 1.006 30 V N 1.579 121.470 119.914 -0.038 0.000 2.521 30 V HA 0.066 4.184 4.120 -0.003 0.000 0.286 30 V C 0.380 176.424 176.094 -0.082 0.000 1.034 30 V CA 0.406 62.667 62.300 -0.064 0.000 1.045 30 V CB 0.137 31.924 31.823 -0.060 0.000 0.974 30 V HN 0.692 8.882 8.190 0.000 0.000 0.480 31 D N 3.333 123.665 120.400 -0.113 0.000 2.696 31 D HA 0.621 5.259 4.640 -0.003 0.000 0.251 31 D C 0.700 176.824 176.300 -0.293 0.000 1.188 31 D CA 0.066 53.976 54.000 -0.149 0.000 0.876 31 D CB 1.939 42.684 40.800 -0.091 0.000 1.334 31 D HN 0.502 8.872 8.370 0.000 0.000 0.540 32 A N 3.596 126.188 122.820 -0.381 0.000 1.892 32 A HA -0.187 4.132 4.320 -0.003 0.000 0.218 32 A C 1.923 178.902 177.584 -1.009 0.000 1.188 32 A CA 1.222 52.781 52.037 -0.797 0.000 0.631 32 A CB -0.975 17.644 19.000 -0.634 0.000 0.822 32 A HN 0.744 8.894 8.150 0.000 0.000 0.447 33 F N 0.369 119.961 119.950 -0.597 0.000 2.126 33 F HA -0.252 4.272 4.527 -0.005 0.000 0.299 33 F C 2.677 178.267 175.800 -0.349 0.000 1.096 33 F CA 2.122 59.894 58.000 -0.381 0.000 1.255 33 F CB -0.128 38.756 39.000 -0.193 0.000 0.997 33 F HN 0.308 8.608 8.300 0.000 0.000 0.479 34 Q N -0.060 119.508 119.800 -0.386 0.000 2.079 34 Q HA -0.172 4.166 4.340 -0.003 0.000 0.200 34 Q C 2.440 178.061 176.000 -0.631 0.000 0.974 34 Q CA 1.249 56.708 55.803 -0.574 0.000 0.840 34 Q CB -0.432 28.041 28.738 -0.442 0.000 0.898 34 Q HN 0.538 8.808 8.270 0.000 0.000 0.430 35 A N 0.445 122.989 122.820 -0.459 0.000 2.019 35 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 35 A C 1.119 178.586 177.584 -0.195 0.000 1.164 35 A CA 1.010 52.869 52.037 -0.296 0.000 0.644 35 A CB -0.325 18.339 19.000 -0.560 0.000 0.805 35 A HN 0.288 8.438 8.150 0.000 0.000 0.449 36 F N 0.192 119.890 119.950 -0.421 0.000 2.664 36 F HA 0.273 4.797 4.527 -0.005 0.000 0.301 36 F C 1.218 176.949 175.800 -0.114 0.000 1.126 36 F CA -0.422 57.351 58.000 -0.377 0.000 1.373 36 F CB -1.263 37.555 39.000 -0.303 0.000 1.042 36 F HN 0.124 8.424 8.300 0.000 0.000 0.535 37 S N 0.600 116.301 115.700 0.002 0.000 3.641 37 S HA -0.269 4.199 4.470 -0.003 0.000 0.346 37 S C 0.683 175.118 174.600 -0.276 0.000 1.074 37 S CA 0.915 59.074 58.200 -0.068 0.000 1.026 37 S CB -1.722 61.560 63.200 0.136 0.000 0.908 37 S HN 0.720 9.030 8.310 0.000 0.000 0.479 38 E N -1.998 117.786 120.200 -0.693 0.000 2.722 38 E HA -0.254 4.095 4.350 -0.003 0.000 0.265 38 E C 0.755 176.997 176.600 -0.598 0.000 1.081 38 E CA 0.665 56.254 56.400 -1.351 0.000 0.781 38 E CB -2.121 27.127 29.700 -0.754 0.000 1.372 38 E HN 1.647 10.007 8.360 0.000 0.000 0.423 39 G N 0.366 109.031 108.800 -0.225 0.000 2.198 39 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.260 39 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.260 39 G C 0.578 175.494 174.900 0.026 0.000 1.025 39 G CA 0.763 45.885 45.100 0.037 0.000 0.769 39 G HN 0.249 8.539 8.290 0.000 0.000 0.507 40 K N -0.449 119.952 120.400 0.002 0.000 2.358 40 K HA 0.179 4.498 4.320 -0.003 0.000 0.200 40 K C 0.520 177.125 176.600 0.009 0.000 1.030 40 K CA 0.341 56.631 56.287 0.005 0.000 1.097 40 K CB 0.899 33.392 32.500 -0.011 0.000 0.862 40 K HN 0.582 8.832 8.250 0.000 0.000 0.534 41 E N 0.231 120.455 120.200 0.040 0.000 2.416 41 E HA 0.498 4.847 4.350 -0.003 0.000 0.273 41 E C -1.145 175.459 176.600 0.007 0.000 0.935 41 E CA -0.866 55.526 56.400 -0.013 0.000 0.784 41 E CB 1.953 31.596 29.700 -0.094 0.000 1.301 41 E HN -0.010 8.350 8.360 0.000 0.000 0.454 42 A N 1.255 124.023 122.820 -0.085 0.000 2.306 42 A HA 0.623 4.942 4.320 -0.003 0.000 0.314 42 A C -1.314 176.186 177.584 -0.140 0.000 1.164 42 A CA -0.333 51.683 52.037 -0.035 0.000 0.822 42 A CB 0.244 19.222 19.000 -0.037 0.000 1.130 42 A HN 0.520 8.670 8.150 0.000 0.000 0.496 43 Y N 0.689 121.002 120.300 0.022 0.000 2.409 43 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 43 Y C 0.316 176.354 175.900 0.230 0.000 0.973 43 Y CA -0.670 57.494 58.100 0.106 0.000 1.064 43 Y CB 2.357 40.903 38.460 0.143 0.000 1.207 43 Y HN 0.658 8.938 8.280 0.000 0.000 0.452 44 V N 1.897 121.924 119.914 0.188 0.000 2.630 44 V HA 0.561 4.679 4.120 -0.003 0.000 0.305 44 V C -0.739 175.246 176.094 -0.183 0.000 1.046 44 V CA -1.185 61.104 62.300 -0.019 0.000 0.934 44 V CB 1.662 33.186 31.823 -0.498 0.000 1.003 44 V HN 0.629 8.819 8.190 0.000 0.000 0.451 45 L N 5.031 125.929 121.223 -0.540 0.000 2.313 45 L HA 0.482 4.820 4.340 -0.003 0.000 0.282 45 L C 0.851 177.458 176.870 -0.438 0.000 1.092 45 L CA 0.687 54.932 54.840 -0.991 0.000 0.831 45 L CB 1.398 42.712 42.059 -1.241 0.000 1.159 45 L HN 0.796 9.026 8.230 0.000 0.000 0.442 46 V N 1.805 121.500 119.914 -0.364 0.000 3.570 46 V HA 0.539 4.658 4.120 -0.003 0.000 0.257 46 V C 0.665 176.653 176.094 -0.176 0.000 1.272 46 V CA -0.058 62.151 62.300 -0.152 0.000 1.079 46 V CB -0.171 31.607 31.823 -0.076 0.000 0.829 46 V HN 0.718 8.908 8.190 0.000 0.000 0.454 47 R N 0.388 120.727 120.500 -0.269 0.000 2.698 47 R HA 0.822 5.161 4.340 -0.003 0.000 0.275 47 R C -1.302 174.843 176.300 -0.258 0.000 1.001 47 R CA 0.087 56.009 56.100 -0.297 0.000 0.896 47 R CB 1.826 31.976 30.300 -0.251 0.000 1.218 47 R HN 0.349 8.619 8.270 0.000 0.000 0.462 48 S N -0.729 114.835 115.700 -0.226 0.000 2.542 48 S HA 0.194 4.662 4.470 -0.003 0.000 0.276 48 S C 0.338 174.879 174.600 -0.098 0.000 1.148 48 S CA -0.241 57.876 58.200 -0.139 0.000 0.886 48 S CB 1.260 64.371 63.200 -0.149 0.000 1.109 48 S HN 0.659 8.969 8.310 0.000 0.000 0.458 49 T N -0.429 114.108 114.554 -0.028 0.000 3.129 49 T HA 0.185 4.534 4.350 -0.003 0.000 0.251 49 T C 0.245 174.940 174.700 -0.009 0.000 1.117 49 T CA 0.173 62.272 62.100 -0.003 0.000 1.034 49 T CB -0.210 68.701 68.868 0.072 0.000 0.968 49 T HN 0.448 8.688 8.240 0.000 0.000 0.526 50 D N 3.283 123.667 120.400 -0.027 0.000 2.325 50 D HA 0.191 4.830 4.640 -0.003 0.000 0.251 50 D C -1.375 174.905 176.300 -0.034 0.000 1.196 50 D CA -2.356 51.626 54.000 -0.029 0.000 0.866 50 D CB 1.919 42.695 40.800 -0.040 0.000 1.101 50 D HN 0.082 8.452 8.370 0.000 0.000 0.476 51 P HA -0.057 4.363 4.420 0.000 0.000 0.234 51 P C 0.316 177.601 177.300 -0.025 0.000 1.167 51 P CA 0.687 63.776 63.100 -0.018 0.000 0.763 51 P CB 0.364 32.058 31.700 -0.009 0.000 0.835 52 K N -0.502 119.878 120.400 -0.033 0.000 2.358 52 K HA 0.306 4.625 4.320 -0.003 0.000 0.197 52 K C 0.842 177.401 176.600 -0.069 0.000 1.025 52 K CA -0.300 55.961 56.287 -0.044 0.000 1.104 52 K CB 0.299 32.776 32.500 -0.037 0.000 0.855 52 K HN -0.010 8.240 8.250 0.000 0.000 0.531 53 A N 2.563 125.340 122.820 -0.071 0.000 2.584 53 A HA -0.058 4.261 4.320 -0.003 0.000 0.239 53 A C 0.048 177.569 177.584 -0.106 0.000 1.043 53 A CA 0.283 52.262 52.037 -0.095 0.000 0.756 53 A CB 0.084 19.024 19.000 -0.100 0.000 0.963 53 A HN 0.233 8.383 8.150 0.000 0.000 0.511 54 R N 2.398 122.806 120.500 -0.154 0.000 2.441 54 R HA 0.163 4.501 4.340 -0.003 0.000 0.284 54 R C -0.975 175.300 176.300 -0.041 0.000 1.070 54 R CA -0.730 55.264 56.100 -0.178 0.000 1.047 54 R CB 0.475 30.474 30.300 -0.500 0.000 1.016 54 R HN 0.657 8.927 8.270 0.000 0.000 0.477 55 D N 1.106 121.519 120.400 0.022 0.000 2.458 55 D HA 0.011 4.649 4.640 -0.003 0.000 0.243 55 D C 0.689 177.070 176.300 0.135 0.000 1.146 55 D CA 0.014 54.042 54.000 0.046 0.000 0.877 55 D CB 0.325 41.126 40.800 0.001 0.000 1.176 55 D HN 0.601 8.971 8.370 0.000 0.000 0.461 56 c N 1.140 119.824 118.600 0.140 0.000 4.326 56 c HA -0.233 4.335 4.570 -0.003 0.000 0.284 56 c C 0.725 175.045 174.090 0.382 0.000 1.419 56 c CA -0.698 55.801 56.329 0.284 0.000 1.920 56 c CB -2.670 40.019 42.510 0.298 0.000 1.306 56 c HN 0.656 8.886 8.230 0.000 0.000 0.786 57 L N 1.969 123.350 121.223 0.263 0.000 2.660 57 L HA 0.276 4.615 4.340 -0.003 0.000 0.272 57 L C 0.418 177.445 176.870 0.260 0.000 1.194 57 L CA 1.620 56.618 54.840 0.263 0.000 0.945 57 L CB -0.066 42.043 42.059 0.083 0.000 1.212 57 L HN 0.419 8.649 8.230 0.000 0.000 0.490 58 K N 3.489 124.096 120.400 0.345 0.000 2.375 58 K HA 0.794 5.113 4.320 -0.003 0.000 0.249 58 K C -0.638 176.144 176.600 0.303 0.000 0.942 58 K CA -0.609 55.868 56.287 0.317 0.000 0.806 58 K CB 1.692 34.328 32.500 0.227 0.000 1.227 58 K HN 0.706 8.956 8.250 0.000 0.000 0.430 59 G N 3.070 112.038 108.800 0.280 0.000 2.544 59 G HA2 0.399 4.358 3.960 -0.003 0.000 0.313 59 G HA3 0.399 4.358 3.960 -0.003 0.000 0.313 59 G C -1.401 173.513 174.900 0.023 0.000 1.316 59 G CA -0.501 44.652 45.100 0.088 0.000 0.944 59 G HN 0.649 8.939 8.290 0.000 0.000 0.489 60 E N 2.539 122.719 120.200 -0.032 0.000 2.340 60 E HA 0.472 4.820 4.350 -0.003 0.000 0.273 60 E C -3.038 173.511 176.600 -0.085 0.000 0.891 60 E CA -2.261 54.116 56.400 -0.040 0.000 0.757 60 E CB 2.794 32.484 29.700 -0.018 0.000 1.231 60 E HN 0.130 8.490 8.360 0.000 0.000 0.439 61 P HA 0.083 4.503 4.420 0.000 0.000 0.266 61 P C -0.476 176.795 177.300 -0.048 0.000 1.195 61 P CA 0.150 63.209 63.100 -0.068 0.000 0.768 61 P CB 0.758 32.444 31.700 -0.023 0.000 0.838 62 A N 2.236 125.027 122.820 -0.047 0.000 2.616 62 A HA 0.648 4.966 4.320 -0.003 0.000 0.294 62 A C 0.447 178.023 177.584 -0.013 0.000 1.091 62 A CA 0.346 52.368 52.037 -0.026 0.000 0.971 62 A CB -0.360 18.626 19.000 -0.022 0.000 1.222 62 A HN 0.683 8.833 8.150 0.000 0.000 0.521 63 G N -0.863 107.933 108.800 -0.007 0.000 2.336 63 G HA2 0.344 4.302 3.960 -0.003 0.000 0.300 63 G HA3 0.344 4.302 3.960 -0.003 0.000 0.300 63 G C -1.351 173.561 174.900 0.021 0.000 1.375 63 G CA -0.852 44.252 45.100 0.006 0.000 0.885 63 G HN 0.041 8.331 8.290 0.000 0.000 0.599 64 E N 0.084 120.301 120.200 0.027 0.000 2.371 64 E HA 0.165 4.514 4.350 -0.003 0.000 0.257 64 E C 0.250 176.877 176.600 0.046 0.000 1.134 64 E CA -0.404 56.022 56.400 0.044 0.000 0.919 64 E CB 1.136 30.856 29.700 0.034 0.000 1.025 64 E HN 0.507 8.867 8.360 0.000 0.000 0.438 65 K N 2.341 122.779 120.400 0.064 0.000 2.245 65 K HA -0.059 4.260 4.320 -0.003 0.000 0.281 65 K C -0.070 176.519 176.600 -0.019 0.000 1.079 65 K CA 0.163 56.466 56.287 0.027 0.000 1.000 65 K CB 0.071 32.557 32.500 -0.023 0.000 1.038 65 K HN 0.326 8.576 8.250 0.000 0.000 0.430 66 Q N 4.408 124.204 119.800 -0.007 0.000 2.281 66 Q HA -0.042 4.296 4.340 -0.003 0.000 0.267 66 Q C -0.135 175.845 176.000 -0.034 0.000 1.053 66 Q CA 0.042 55.837 55.803 -0.013 0.000 0.905 66 Q CB 0.561 29.301 28.738 0.003 0.000 1.195 66 Q HN 0.800 9.070 8.270 0.000 0.000 0.398 67 D N 2.808 123.179 120.400 -0.049 0.000 4.155 67 D HA -0.393 4.245 4.640 -0.003 0.000 0.308 67 D C 0.384 176.621 176.300 -0.106 0.000 0.633 67 D CA 2.247 56.207 54.000 -0.067 0.000 0.925 67 D CB -0.869 39.904 40.800 -0.045 0.000 0.383 67 D HN 0.873 9.243 8.370 0.000 0.000 0.318 68 N N 0.891 119.543 118.700 -0.080 0.000 2.238 68 N HA 0.068 4.806 4.740 -0.003 0.000 0.222 68 N C -0.250 175.237 175.510 -0.037 0.000 1.133 68 N CA 0.597 53.589 53.050 -0.096 0.000 0.854 68 N CB 0.313 38.755 38.487 -0.075 0.000 1.041 68 N HN 0.726 9.106 8.380 0.000 0.000 0.510 69 T N -1.435 113.114 114.554 -0.009 0.000 2.888 69 T HA 0.629 4.978 4.350 -0.003 0.000 0.284 69 T C -0.733 174.008 174.700 0.068 0.000 1.017 69 T CA -0.866 61.268 62.100 0.057 0.000 1.022 69 T CB 2.077 70.980 68.868 0.059 0.000 1.013 69 T HN 0.041 8.281 8.240 0.000 0.000 0.465 70 L N 3.760 125.060 121.223 0.128 0.000 2.406 70 L HA 0.595 4.933 4.340 -0.003 0.000 0.272 70 L C -2.668 174.207 176.870 0.008 0.000 0.980 70 L CA -2.216 52.679 54.840 0.091 0.000 0.831 70 L CB 2.157 44.313 42.059 0.162 0.000 1.253 70 L HN 0.496 8.726 8.230 0.000 0.000 0.406 71 P HA 0.203 4.623 4.420 0.000 0.000 0.276 71 P C -1.194 176.023 177.300 -0.138 0.000 1.253 71 P CA -0.001 63.075 63.100 -0.039 0.000 0.766 71 P CB 1.256 32.951 31.700 -0.010 0.000 0.845 72 V N 5.186 124.983 119.914 -0.195 0.000 2.709 72 V HA 0.430 4.549 4.120 -0.003 0.000 0.308 72 V C 0.152 176.214 176.094 -0.053 0.000 1.062 72 V CA -0.742 61.377 62.300 -0.302 0.000 0.901 72 V CB 2.225 33.489 31.823 -0.932 0.000 1.003 72 V HN 0.569 8.759 8.190 0.000 0.000 0.425 73 M N 6.080 125.667 119.600 -0.023 0.000 2.101 73 M HA 0.576 5.055 4.480 -0.003 0.000 0.340 73 M C -1.196 175.177 176.300 0.122 0.000 1.057 73 M CA -0.327 55.027 55.300 0.090 0.000 0.984 73 M CB 1.023 33.651 32.600 0.047 0.000 1.560 73 M HN 0.521 8.811 8.290 0.000 0.000 0.435 74 M N 4.836 124.593 119.600 0.262 0.000 2.157 74 M HA 0.391 4.870 4.480 -0.003 0.000 0.354 74 M C -0.247 176.250 176.300 0.329 0.000 1.170 74 M CA -0.310 55.153 55.300 0.271 0.000 1.060 74 M CB 1.031 33.782 32.600 0.252 0.000 1.615 74 M HN 0.725 9.015 8.290 0.000 0.000 0.460 75 T N 0.636 115.374 114.554 0.305 0.000 2.924 75 T HA 0.941 5.290 4.350 -0.003 0.000 0.291 75 T C -0.582 174.407 174.700 0.483 0.000 1.045 75 T CA -0.661 61.611 62.100 0.286 0.000 1.015 75 T CB 2.122 71.079 68.868 0.150 0.000 1.103 75 T HN 0.629 8.869 8.240 0.000 0.000 0.496 76 F N -2.231 117.932 119.950 0.356 0.000 2.858 76 F HA 0.743 5.270 4.527 -0.001 0.000 0.319 76 F C -1.734 174.215 175.800 0.249 0.000 1.166 76 F CA -1.381 56.809 58.000 0.316 0.000 0.899 76 F CB 1.444 40.554 39.000 0.183 0.000 1.332 76 F HN 0.655 8.954 8.300 0.000 0.000 0.461 77 K N 1.403 121.920 120.400 0.195 0.000 2.292 77 K HA 0.336 4.655 4.320 -0.003 0.000 0.257 77 K C -1.619 175.002 176.600 0.035 0.000 0.940 77 K CA -0.695 55.447 56.287 -0.241 0.000 0.811 77 K CB 2.036 34.081 32.500 -0.758 0.000 1.120 77 K HN 0.873 9.123 8.250 0.000 0.000 0.428 78 Q N 2.646 122.423 119.800 -0.039 0.000 2.425 78 Q HA 0.324 4.662 4.340 -0.003 0.000 0.254 78 Q C 0.339 176.309 176.000 -0.050 0.000 1.032 78 Q CA 0.165 56.000 55.803 0.055 0.000 0.798 78 Q CB 1.025 29.836 28.738 0.121 0.000 1.210 78 Q HN 0.903 9.173 8.270 0.000 0.000 0.491 79 G N 2.416 111.182 108.800 -0.056 0.000 2.601 79 G HA2 -0.436 3.523 3.960 -0.003 0.000 0.306 79 G HA3 -0.436 3.523 3.960 -0.003 0.000 0.306 79 G C 0.631 175.444 174.900 -0.145 0.000 1.172 79 G CA 0.732 45.785 45.100 -0.077 0.000 0.966 79 G HN 0.893 9.183 8.290 0.000 0.000 0.542 80 T N -1.467 113.001 114.554 -0.144 0.000 3.023 80 T HA 0.388 4.737 4.350 -0.003 0.000 0.253 80 T C 0.169 174.719 174.700 -0.251 0.000 1.038 80 T CA 0.944 62.929 62.100 -0.190 0.000 0.962 80 T CB 0.413 69.217 68.868 -0.108 0.000 1.018 80 T HN 0.492 8.732 8.240 0.000 0.000 0.521 81 D N 1.124 121.399 120.400 -0.208 0.000 2.210 81 D HA 0.253 4.891 4.640 -0.003 0.000 0.249 81 D C -0.756 175.394 176.300 -0.250 0.000 1.078 81 D CA -0.406 53.497 54.000 -0.162 0.000 0.875 81 D CB 0.998 41.758 40.800 -0.067 0.000 1.175 81 D HN 0.377 8.747 8.370 0.000 0.000 0.440 82 W N 0.988 122.246 121.300 -0.070 0.000 2.202 82 W HA 0.456 5.113 4.660 -0.004 0.000 0.332 82 W C 0.432 176.824 176.519 -0.211 0.000 1.263 82 W CA -0.368 56.907 57.345 -0.117 0.000 1.223 82 W CB 0.948 30.363 29.460 -0.075 0.000 1.128 82 W HN 0.293 8.473 8.180 0.000 0.000 0.573 83 A N 1.947 124.705 122.820 -0.104 0.000 2.469 83 A HA 0.808 5.126 4.320 -0.003 0.000 0.299 83 A C -1.130 176.272 177.584 -0.302 0.000 1.098 83 A CA -0.612 51.175 52.037 -0.416 0.000 0.737 83 A CB 2.033 20.342 19.000 -1.152 0.000 1.312 83 A HN 0.387 8.537 8.150 0.000 0.000 0.414 84 S N -0.789 114.817 115.700 -0.156 0.000 2.541 84 S HA 0.876 5.344 4.470 -0.003 0.000 0.271 84 S C -0.778 173.889 174.600 0.112 0.000 1.133 84 S CA 0.274 58.482 58.200 0.012 0.000 0.876 84 S CB 1.651 64.863 63.200 0.020 0.000 1.105 84 S HN 1.871 10.181 8.310 0.000 0.000 0.470 85 T N 0.404 115.089 114.554 0.218 0.000 2.853 85 T HA 0.617 4.965 4.350 -0.003 0.000 0.311 85 T C -2.227 172.621 174.700 0.248 0.000 1.307 85 T CA -0.902 61.336 62.100 0.230 0.000 1.019 85 T CB 1.659 70.760 68.868 0.389 0.000 1.264 85 T HN 0.379 8.619 8.240 0.000 0.000 0.497 86 D N 0.766 121.200 120.400 0.056 0.000 2.278 86 D HA 0.542 5.181 4.640 -0.003 0.000 0.245 86 D C -1.197 175.081 176.300 -0.036 0.000 1.052 86 D CA -0.015 54.034 54.000 0.082 0.000 0.834 86 D CB 1.292 42.096 40.800 0.007 0.000 1.194 86 D HN 0.546 8.916 8.370 0.000 0.000 0.481 87 W N 0.278 121.605 121.300 0.045 0.000 2.864 87 W HA 0.380 5.037 4.660 -0.006 0.000 0.343 87 W C -0.073 176.500 176.519 0.091 0.000 1.109 87 W CA -0.730 56.684 57.345 0.116 0.000 1.192 87 W CB 1.388 31.011 29.460 0.271 0.000 1.426 87 W HN -0.041 8.139 8.180 0.000 0.000 0.529 88 T N 2.907 117.706 114.554 0.409 0.000 2.756 88 T HA 0.456 4.804 4.350 -0.003 0.000 0.290 88 T C -0.809 174.199 174.700 0.513 0.000 0.985 88 T CA -0.410 61.876 62.100 0.310 0.000 0.955 88 T CB -0.057 68.915 68.868 0.175 0.000 0.930 88 T HN 0.093 8.333 8.240 0.000 0.000 0.451 89 F N 2.135 122.153 119.950 0.114 0.000 2.411 89 F HA 0.313 4.844 4.527 0.007 0.000 0.350 89 F C 1.062 176.904 175.800 0.071 0.000 1.114 89 F CA -0.927 57.127 58.000 0.090 0.000 1.135 89 F CB 1.249 40.297 39.000 0.080 0.000 1.120 89 F HN 0.319 8.619 8.300 0.000 0.000 0.495 90 T N 5.778 120.439 114.554 0.178 0.000 2.756 90 T HA 0.453 4.801 4.350 -0.003 0.000 0.290 90 T C -0.225 174.506 174.700 0.052 0.000 0.985 90 T CA -0.521 61.634 62.100 0.092 0.000 0.955 90 T CB 0.581 69.480 68.868 0.052 0.000 0.930 90 T HN 0.303 8.543 8.240 0.000 0.000 0.451 91 L N 3.397 124.646 121.223 0.043 0.000 2.295 91 L HA 0.614 4.952 4.340 -0.003 0.000 0.285 91 L C -0.043 176.803 176.870 -0.041 0.000 1.035 91 L CA -0.764 54.077 54.840 0.002 0.000 0.806 91 L CB 1.151 43.221 42.059 0.017 0.000 1.214 91 L HN 0.529 8.759 8.230 0.000 0.000 0.426 92 D N 2.373 122.740 120.400 -0.055 0.000 2.364 92 D HA 0.450 5.089 4.640 -0.003 0.000 0.251 92 D C 0.508 176.769 176.300 -0.065 0.000 1.282 92 D CA 0.616 54.583 54.000 -0.056 0.000 0.927 92 D CB 0.942 41.716 40.800 -0.042 0.000 1.267 92 D HN 0.727 9.097 8.370 0.000 0.000 0.531 93 G N 2.862 111.618 108.800 -0.074 0.000 2.595 93 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.297 93 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.297 93 G C 1.081 175.914 174.900 -0.111 0.000 1.181 93 G CA 0.618 45.672 45.100 -0.077 0.000 0.963 93 G HN 1.160 9.450 8.290 0.000 0.000 0.541 94 A N 0.520 123.280 122.820 -0.100 0.000 2.308 94 A HA 0.503 4.821 4.320 -0.003 0.000 0.217 94 A C 1.073 178.587 177.584 -0.117 0.000 1.216 94 A CA 1.293 53.255 52.037 -0.125 0.000 0.864 94 A CB -0.001 18.951 19.000 -0.081 0.000 0.902 94 A HN 0.532 8.682 8.150 0.000 0.000 0.499 95 K N 0.129 120.474 120.400 -0.093 0.000 2.174 95 K HA 0.536 4.855 4.320 -0.003 0.000 0.275 95 K C -1.243 175.304 176.600 -0.088 0.000 1.015 95 K CA -0.287 55.953 56.287 -0.078 0.000 0.933 95 K CB 1.933 34.399 32.500 -0.057 0.000 1.025 95 K HN -0.021 8.229 8.250 0.000 0.000 0.463 96 V N 2.337 122.191 119.914 -0.100 0.000 2.482 96 V HA 0.174 4.292 4.120 -0.003 0.000 0.295 96 V C -0.700 175.282 176.094 -0.186 0.000 1.026 96 V CA -0.851 61.366 62.300 -0.138 0.000 0.856 96 V CB 1.847 33.571 31.823 -0.164 0.000 1.001 96 V HN 0.776 8.966 8.190 0.000 0.000 0.424 97 T N 4.615 119.085 114.554 -0.140 0.000 2.801 97 T HA 0.641 4.989 4.350 -0.003 0.000 0.306 97 T C 0.187 174.825 174.700 -0.102 0.000 1.020 97 T CA -0.181 61.859 62.100 -0.101 0.000 0.948 97 T CB 1.222 70.073 68.868 -0.029 0.000 0.962 97 T HN 0.859 9.099 8.240 0.000 0.000 0.465 98 A N 3.558 126.286 122.820 -0.153 0.000 2.274 98 A HA 0.732 5.051 4.320 -0.003 0.000 0.309 98 A C 0.603 178.406 177.584 0.364 0.000 1.226 98 A CA -0.731 51.316 52.037 0.017 0.000 0.853 98 A CB 0.300 19.104 19.000 -0.326 0.000 1.146 98 A HN 0.766 8.916 8.150 0.000 0.000 0.518 99 T N -0.063 114.762 114.554 0.452 0.000 2.893 99 T HA 0.668 5.017 4.350 -0.003 0.000 0.291 99 T C -0.951 173.803 174.700 0.089 0.000 1.028 99 T CA -0.663 61.606 62.100 0.281 0.000 0.995 99 T CB 1.377 70.325 68.868 0.132 0.000 1.051 99 T HN 1.473 9.713 8.240 0.000 0.000 0.470 100 L N 2.135 123.212 121.223 -0.243 0.000 2.661 100 L HA 0.648 4.986 4.340 -0.003 0.000 0.263 100 L C 0.472 177.147 176.870 -0.325 0.000 0.956 100 L CA 1.276 55.789 54.840 -0.545 0.000 0.918 100 L CB 0.988 42.153 42.059 -1.490 0.000 1.280 100 L HN 1.411 9.641 8.230 0.000 0.000 0.416 101 G N 3.765 112.448 108.800 -0.194 0.000 2.622 101 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.307 101 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.307 101 G C 0.346 175.202 174.900 -0.074 0.000 1.226 101 G CA 0.525 45.554 45.100 -0.117 0.000 0.997 101 G HN 0.714 9.004 8.290 0.000 0.000 0.551 102 Q N 0.162 119.929 119.800 -0.054 0.000 2.320 102 Q HA 0.378 4.716 4.340 -0.003 0.000 0.201 102 Q C 1.046 177.043 176.000 -0.006 0.000 0.910 102 Q CA 0.155 55.945 55.803 -0.022 0.000 0.946 102 Q CB 0.159 28.890 28.738 -0.012 0.000 1.062 102 Q HN 0.499 8.770 8.270 0.000 0.000 0.503 103 L N 0.827 122.036 121.223 -0.024 0.000 2.290 103 L HA 0.237 4.575 4.340 -0.003 0.000 0.284 103 L C -0.131 176.805 176.870 0.109 0.000 1.078 103 L CA 0.203 55.066 54.840 0.039 0.000 0.815 103 L CB 1.221 43.287 42.059 0.011 0.000 1.162 103 L HN -0.178 8.052 8.230 0.000 0.000 0.435 104 T N 3.587 118.222 114.554 0.134 0.000 2.840 104 T HA 0.380 4.729 4.350 -0.003 0.000 0.287 104 T C -0.753 174.024 174.700 0.128 0.000 0.991 104 T CA -0.563 61.620 62.100 0.139 0.000 0.964 104 T CB 1.476 70.387 68.868 0.072 0.000 0.954 104 T HN 0.470 8.710 8.240 0.000 0.000 0.438 105 Q N 2.792 122.667 119.800 0.125 0.000 2.330 105 Q HA 0.417 4.756 4.340 -0.003 0.000 0.269 105 Q C -0.802 175.162 176.000 -0.060 0.000 1.022 105 Q CA -0.907 54.908 55.803 0.019 0.000 0.796 105 Q CB 1.580 30.298 28.738 -0.033 0.000 1.271 105 Q HN 0.490 8.760 8.270 0.000 0.000 0.450 106 N N 2.771 121.433 118.700 -0.063 0.000 2.408 106 N HA 0.464 5.202 4.740 -0.003 0.000 0.280 106 N C -0.861 174.588 175.510 -0.102 0.000 1.002 106 N CA -0.283 52.718 53.050 -0.082 0.000 0.907 106 N CB 1.668 40.124 38.487 -0.052 0.000 1.161 106 N HN 0.353 8.732 8.380 0.000 0.000 0.488 107 R N 0.491 120.918 120.500 -0.122 0.000 2.837 107 R HA 0.374 4.713 4.340 -0.003 0.000 0.271 107 R C -0.926 175.328 176.300 -0.077 0.000 0.993 107 R CA -0.770 55.267 56.100 -0.106 0.000 0.931 107 R CB 2.223 32.442 30.300 -0.134 0.000 1.206 107 R HN 0.525 8.795 8.270 0.000 0.000 0.474 108 E N 1.185 121.359 120.200 -0.044 0.000 2.244 108 E HA 0.199 4.547 4.350 -0.003 0.000 0.260 108 E C -1.357 175.255 176.600 0.019 0.000 0.884 108 E CA -0.622 55.765 56.400 -0.023 0.000 0.777 108 E CB 1.735 31.429 29.700 -0.010 0.000 1.197 108 E HN 0.237 8.597 8.360 0.000 0.000 0.416 109 V N 6.013 125.923 119.914 -0.005 0.000 2.403 109 V HA -0.005 4.113 4.120 -0.003 0.000 0.265 109 V C 0.984 177.114 176.094 0.060 0.000 1.034 109 V CA 0.123 62.442 62.300 0.032 0.000 1.036 109 V CB 0.674 32.432 31.823 -0.109 0.000 1.032 109 V HN 0.766 8.956 8.190 0.000 0.000 0.478 110 V N 4.822 124.822 119.914 0.143 0.000 2.725 110 V HA 0.067 4.186 4.120 -0.003 0.000 0.247 110 V C 0.319 176.543 176.094 0.216 0.000 1.058 110 V CA 0.877 63.273 62.300 0.159 0.000 1.080 110 V CB -0.382 31.556 31.823 0.191 0.000 0.713 110 V HN 0.785 8.975 8.190 0.000 0.000 0.465 111 Y N 0.003 120.367 120.300 0.106 0.000 2.492 111 Y HA 0.622 5.169 4.550 -0.006 0.000 0.346 111 Y C -1.568 174.415 175.900 0.138 0.000 0.997 111 Y CA -1.234 56.926 58.100 0.100 0.000 1.025 111 Y CB 2.120 40.638 38.460 0.095 0.000 1.263 111 Y HN 0.073 8.353 8.280 0.000 0.000 0.454 112 D N 2.923 122.889 120.400 -0.723 0.000 2.863 112 D HA 0.272 4.910 4.640 -0.003 0.000 0.245 112 D C -1.018 174.865 176.300 -0.694 0.000 1.211 112 D CA -0.279 53.474 54.000 -0.413 0.000 0.888 112 D CB 1.728 42.421 40.800 -0.179 0.000 1.483 112 D HN 0.596 8.966 8.370 0.000 0.000 0.533 113 S N 2.732 118.271 115.700 -0.268 0.000 2.576 113 S HA 0.023 4.492 4.470 -0.003 0.000 0.272 113 S C 1.340 175.806 174.600 -0.223 0.000 1.352 113 S CA -0.047 58.087 58.200 -0.111 0.000 1.021 113 S CB 1.065 64.362 63.200 0.161 0.000 0.887 113 S HN 0.568 8.878 8.310 0.000 0.000 0.542 114 Q N 1.502 121.216 119.800 -0.144 0.000 2.133 114 Q HA -0.129 4.209 4.340 -0.003 0.000 0.208 114 Q C 1.756 177.565 176.000 -0.317 0.000 0.991 114 Q CA 2.067 57.752 55.803 -0.196 0.000 0.867 114 Q CB -0.372 28.319 28.738 -0.079 0.000 0.911 114 Q HN 0.841 9.111 8.270 0.000 0.000 0.417 115 S N -0.680 114.910 115.700 -0.183 0.000 2.577 115 S HA 0.059 4.527 4.470 -0.003 0.000 0.219 115 S C -0.493 174.120 174.600 0.022 0.000 0.962 115 S CA -0.267 57.877 58.200 -0.093 0.000 0.921 115 S CB 0.244 63.458 63.200 0.023 0.000 0.789 115 S HN 0.339 8.649 8.310 0.000 0.000 0.497 116 H N -0.378 118.763 119.070 0.118 0.000 2.826 116 H HA -0.196 4.358 4.556 -0.004 0.000 0.306 116 H C 0.741 176.258 175.328 0.316 0.000 1.235 116 H CA 1.108 57.256 56.048 0.166 0.000 1.150 116 H CB -1.914 27.910 29.762 0.102 0.000 1.409 116 H HN 0.618 8.898 8.280 0.000 0.000 0.420 117 H N -0.027 119.191 119.070 0.247 0.000 2.465 117 H HA 0.233 4.788 4.556 -0.002 0.000 0.289 117 H C 1.012 176.531 175.328 0.318 0.000 1.022 117 H CA 1.507 57.691 56.048 0.227 0.000 1.340 117 H CB 0.760 30.594 29.762 0.120 0.000 1.437 117 H HN 0.568 8.848 8.280 0.000 0.000 0.539 118 c N 0.914 119.720 118.600 0.344 0.000 3.086 118 c HA 0.622 5.190 4.570 -0.003 0.000 0.311 118 c C -0.967 173.331 174.090 0.347 0.000 1.260 118 c CA -0.719 55.777 56.329 0.278 0.000 1.426 118 c CB 1.711 44.346 42.510 0.208 0.000 1.826 118 c HN 0.674 8.904 8.230 0.000 0.000 0.474 119 H N -0.833 118.412 119.070 0.291 0.000 3.008 119 H HA 0.822 5.376 4.556 -0.004 0.000 0.354 119 H C -1.949 173.566 175.328 0.312 0.000 1.252 119 H CA -0.788 55.417 56.048 0.261 0.000 1.117 119 H CB 1.276 31.127 29.762 0.149 0.000 1.857 119 H HN 0.659 8.939 8.280 0.000 0.000 0.547 120 V N 1.969 122.145 119.914 0.437 0.000 2.495 120 V HA 0.224 4.343 4.120 -0.003 0.000 0.298 120 V C -0.589 175.718 176.094 0.355 0.000 1.031 120 V CA -0.569 61.939 62.300 0.346 0.000 0.871 120 V CB 1.443 33.438 31.823 0.288 0.000 0.988 120 V HN 0.698 8.888 8.190 0.000 0.000 0.432 121 D N 2.967 123.572 120.400 0.340 0.000 2.252 121 D HA 0.422 5.061 4.640 -0.003 0.000 0.245 121 D C -0.331 176.066 176.300 0.161 0.000 1.009 121 D CA -0.511 53.639 54.000 0.250 0.000 0.870 121 D CB 2.158 43.108 40.800 0.251 0.000 1.251 121 D HN 0.525 8.895 8.370 0.000 0.000 0.460 122 K N 1.077 121.502 120.400 0.042 0.000 2.265 122 K HA 0.438 4.756 4.320 -0.003 0.000 0.267 122 K C -1.257 175.216 176.600 -0.212 0.000 0.994 122 K CA -0.650 55.503 56.287 -0.224 0.000 0.860 122 K CB 0.969 33.397 32.500 -0.120 0.000 1.099 122 K HN 0.111 8.361 8.250 0.000 0.000 0.448 123 V N 5.129 124.864 119.914 -0.299 0.000 2.353 123 V HA 0.097 4.215 4.120 -0.003 0.000 0.264 123 V C -0.054 175.934 176.094 -0.178 0.000 1.049 123 V CA -0.699 61.494 62.300 -0.178 0.000 0.896 123 V CB 0.788 32.535 31.823 -0.127 0.000 1.025 123 V HN 0.783 8.973 8.190 0.000 0.000 0.475 124 E N 6.707 126.835 120.200 -0.121 0.000 2.328 124 E HA 0.284 4.633 4.350 -0.003 0.000 0.265 124 E C -0.101 176.459 176.600 -0.066 0.000 1.057 124 E CA 0.090 56.437 56.400 -0.088 0.000 0.916 124 E CB 0.458 30.121 29.700 -0.061 0.000 0.993 124 E HN 0.869 9.229 8.360 0.000 0.000 0.446 125 K N 0.802 121.167 120.400 -0.059 0.000 2.735 125 K HA 0.208 4.527 4.320 -0.003 0.000 0.295 125 K C 0.563 177.148 176.600 -0.025 0.000 1.052 125 K CA -0.880 55.386 56.287 -0.036 0.000 0.853 125 K CB 0.817 33.296 32.500 -0.035 0.000 1.535 125 K HN 0.113 8.363 8.250 0.000 0.000 0.383 126 E N 0.263 120.456 120.200 -0.013 0.000 2.068 126 E HA -0.175 4.173 4.350 -0.003 0.000 0.207 126 E C -0.127 176.472 176.600 -0.001 0.000 1.032 126 E CA 2.013 58.411 56.400 -0.004 0.000 0.839 126 E CB 0.075 29.774 29.700 -0.001 0.000 0.758 126 E HN 0.321 8.681 8.360 0.000 0.000 0.457 127 V N 3.106 123.018 119.914 -0.004 0.000 2.284 127 V HA 0.220 4.339 4.120 -0.003 0.000 0.274 127 V C -2.323 173.764 176.094 -0.013 0.000 1.023 127 V CA -1.511 60.792 62.300 0.005 0.000 0.808 127 V CB 0.942 32.772 31.823 0.012 0.000 1.035 127 V HN 0.144 8.334 8.190 0.000 0.000 0.445 128 P HA 0.205 4.625 4.420 0.000 0.000 0.267 128 P C -0.585 176.624 177.300 -0.152 0.000 1.200 128 P CA 0.083 63.106 63.100 -0.129 0.000 0.772 128 P CB 0.774 32.372 31.700 -0.170 0.000 0.855 129 D N 0.574 120.816 120.400 -0.263 0.000 2.392 129 D HA 0.415 5.054 4.640 -0.003 0.000 0.246 129 D C -0.763 175.272 176.300 -0.442 0.000 1.013 129 D CA -0.011 53.884 54.000 -0.174 0.000 0.993 129 D CB 0.973 41.727 40.800 -0.077 0.000 1.219 129 D HN 0.247 8.617 8.370 0.000 0.000 0.538 130 Y N 0.178 120.480 120.300 0.003 0.000 2.442 130 Y HA 0.368 4.917 4.550 -0.002 0.000 0.344 130 Y C 0.181 176.083 175.900 0.003 0.000 0.976 130 Y CA -0.674 57.437 58.100 0.018 0.000 1.040 130 Y CB 1.934 40.398 38.460 0.008 0.000 1.228 130 Y HN 0.064 8.344 8.280 0.000 0.000 0.451 131 E N 2.755 123.056 120.200 0.168 0.000 2.343 131 E HA 0.566 4.914 4.350 -0.003 0.000 0.270 131 E C -1.388 175.269 176.600 0.095 0.000 0.895 131 E CA -1.156 55.286 56.400 0.070 0.000 0.767 131 E CB 3.241 33.015 29.700 0.124 0.000 1.248 131 E HN 0.527 8.887 8.360 0.000 0.000 0.440 132 M N 2.433 121.980 119.600 -0.088 0.000 2.134 132 M HA 0.404 4.882 4.480 -0.003 0.000 0.310 132 M C -2.065 174.110 176.300 -0.208 0.000 0.966 132 M CA -0.508 54.764 55.300 -0.048 0.000 0.922 132 M CB 0.890 33.461 32.600 -0.049 0.000 1.537 132 M HN 0.528 8.818 8.290 0.000 0.000 0.424 133 W N 6.108 127.268 121.300 -0.234 0.000 2.639 133 W HA 0.750 5.407 4.660 -0.004 0.000 0.347 133 W C -0.380 176.038 176.519 -0.168 0.000 1.067 133 W CA -0.458 56.742 57.345 -0.243 0.000 1.218 133 W CB 1.606 30.832 29.460 -0.390 0.000 1.393 133 W HN 0.603 8.783 8.180 0.000 0.000 0.557 134 M N 0.779 120.506 119.600 0.211 0.000 2.603 134 M HA 0.539 5.017 4.480 -0.003 0.000 0.275 134 M C -1.599 174.588 176.300 -0.187 0.000 1.226 134 M CA -0.962 54.375 55.300 0.061 0.000 0.870 134 M CB 1.523 34.059 32.600 -0.107 0.000 1.716 134 M HN 0.216 8.506 8.290 0.000 0.000 0.482 135 L N 1.681 122.574 121.223 -0.550 0.000 2.514 135 L HA 0.065 4.404 4.340 -0.003 0.000 0.280 135 L C 0.329 176.987 176.870 -0.353 0.000 1.223 135 L CA 0.126 54.589 54.840 -0.628 0.000 0.864 135 L CB 0.044 41.784 42.059 -0.531 0.000 1.118 135 L HN 0.734 8.964 8.230 0.000 0.000 0.494 136 D N 2.786 123.034 120.400 -0.253 0.000 2.671 136 D HA 0.423 5.062 4.640 -0.003 0.000 0.228 136 D C -0.339 175.927 176.300 -0.057 0.000 1.102 136 D CA 0.246 54.156 54.000 -0.150 0.000 1.044 136 D CB -0.025 40.709 40.800 -0.109 0.000 1.113 136 D HN 0.575 8.945 8.370 0.000 0.000 0.480 137 A N 0.185 122.993 122.820 -0.020 0.000 2.610 137 A HA 0.721 5.039 4.320 -0.003 0.000 0.291 137 A C 0.370 178.031 177.584 0.128 0.000 1.086 137 A CA -0.422 51.651 52.037 0.059 0.000 0.677 137 A CB 0.929 19.970 19.000 0.069 0.000 1.278 137 A HN 0.283 8.433 8.150 0.000 0.000 0.414 138 G N -0.810 108.050 108.800 0.100 0.000 2.535 138 G HA2 0.715 4.674 3.960 -0.003 0.000 0.282 138 G HA3 0.715 4.674 3.960 -0.003 0.000 0.282 138 G C 0.728 175.669 174.900 0.068 0.000 1.350 138 G CA 0.280 45.435 45.100 0.092 0.000 1.039 138 G HN 2.526 10.816 8.290 0.000 0.000 0.509 139 G N -2.291 106.513 108.800 0.007 0.000 2.712 139 G HA2 0.139 4.097 3.960 -0.003 0.000 0.683 139 G HA3 0.139 4.097 3.960 -0.003 0.000 0.683 139 G C 0.344 175.111 174.900 -0.221 0.000 1.320 139 G CA -0.368 44.683 45.100 -0.082 0.000 0.847 139 G HN 1.761 10.051 8.290 0.000 0.000 0.553 140 L N -1.255 119.825 121.223 -0.238 0.000 3.742 140 L HA -0.258 4.081 4.340 -0.003 0.000 0.431 140 L C 1.785 178.570 176.870 -0.142 0.000 1.220 140 L CA 1.338 56.015 54.840 -0.272 0.000 0.863 140 L CB -1.276 40.439 42.059 -0.574 0.000 1.751 140 L HN 0.849 9.079 8.230 0.000 0.000 0.922 141 E N -0.439 119.727 120.200 -0.056 0.000 2.265 141 E HA -0.121 4.228 4.350 -0.003 0.000 0.196 141 E C 1.909 178.525 176.600 0.027 0.000 0.996 141 E CA 1.187 57.594 56.400 0.011 0.000 0.832 141 E CB 0.032 29.741 29.700 0.016 0.000 0.756 141 E HN 0.555 8.915 8.360 0.000 0.000 0.491 142 V N 1.106 121.026 119.914 0.011 0.000 2.453 142 V HA -0.210 3.909 4.120 -0.003 0.000 0.247 142 V C 1.969 178.093 176.094 0.050 0.000 1.048 142 V CA 1.687 64.001 62.300 0.024 0.000 1.049 142 V CB -0.350 31.481 31.823 0.013 0.000 0.672 142 V HN 0.258 8.448 8.190 0.000 0.000 0.457 143 E N -0.078 120.157 120.200 0.058 0.000 2.072 143 E HA -0.154 4.195 4.350 -0.003 0.000 0.191 143 E C 2.285 178.989 176.600 0.173 0.000 0.985 143 E CA 1.312 57.785 56.400 0.122 0.000 0.801 143 E CB -0.153 29.613 29.700 0.110 0.000 0.750 143 E HN 0.441 8.801 8.360 0.000 0.000 0.452 144 V N 1.484 121.497 119.914 0.165 0.000 2.343 144 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 144 V C 2.375 178.530 176.094 0.101 0.000 1.051 144 V CA 2.030 64.431 62.300 0.168 0.000 1.036 144 V CB -0.421 31.502 31.823 0.167 0.000 0.654 144 V HN 0.208 8.398 8.190 0.000 0.000 0.451 145 E N -0.124 120.119 120.200 0.071 0.000 2.077 145 E HA -0.218 4.131 4.350 -0.003 0.000 0.193 145 E C 2.149 178.756 176.600 0.013 0.000 0.989 145 E CA 2.094 58.517 56.400 0.037 0.000 0.800 145 E CB -0.768 28.948 29.700 0.027 0.000 0.746 145 E HN 0.604 8.964 8.360 0.000 0.000 0.452 146 c N -0.407 118.210 118.600 0.028 0.000 2.429 146 c HA -0.149 4.420 4.570 -0.003 0.000 0.277 146 c C 2.935 176.939 174.090 -0.143 0.000 1.262 146 c CA 0.852 57.163 56.329 -0.030 0.000 1.733 146 c CB -1.128 41.423 42.510 0.069 0.000 2.010 146 c HN 0.607 8.837 8.230 0.000 0.000 0.483 147 c N 0.059 118.666 118.600 0.012 0.000 2.429 147 c HA -0.104 4.464 4.570 -0.003 0.000 0.277 147 c C 2.876 176.936 174.090 -0.050 0.000 1.262 147 c CA 0.871 57.213 56.329 0.022 0.000 1.733 147 c CB -1.303 41.321 42.510 0.190 0.000 2.010 147 c HN 0.581 8.811 8.230 0.000 0.000 0.483 148 R N 0.151 120.639 120.500 -0.021 0.000 2.091 148 R HA -0.194 4.144 4.340 -0.003 0.000 0.238 148 R C 2.379 178.637 176.300 -0.070 0.000 1.136 148 R CA 1.463 57.543 56.100 -0.032 0.000 0.959 148 R CB -0.504 29.794 30.300 -0.005 0.000 0.856 148 R HN 0.657 8.927 8.270 0.000 0.000 0.437 149 Q N 0.712 120.456 119.800 -0.093 0.000 2.079 149 Q HA -0.151 4.188 4.340 -0.003 0.000 0.200 149 Q C 1.666 177.571 176.000 -0.159 0.000 0.974 149 Q CA 1.278 57.014 55.803 -0.111 0.000 0.840 149 Q CB 0.220 28.894 28.738 -0.106 0.000 0.898 149 Q HN 0.107 8.377 8.270 0.000 0.000 0.430 150 K N 0.536 120.783 120.400 -0.255 0.000 2.097 150 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 150 K C 2.105 178.610 176.600 -0.159 0.000 1.050 150 K CA 0.570 56.684 56.287 -0.288 0.000 0.938 150 K CB -0.389 31.749 32.500 -0.603 0.000 0.718 150 K HN 0.227 8.477 8.250 0.000 0.000 0.442 151 L N 1.941 123.095 121.223 -0.115 0.000 2.093 151 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 151 L C 2.268 179.064 176.870 -0.123 0.000 1.085 151 L CA 1.918 56.711 54.840 -0.078 0.000 0.755 151 L CB -0.569 41.469 42.059 -0.036 0.000 0.904 151 L HN 0.103 8.333 8.230 0.000 0.000 0.435 152 E N 0.113 120.248 120.200 -0.109 0.000 2.110 152 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 152 E C 1.936 178.462 176.600 -0.123 0.000 0.988 152 E CA 1.835 58.172 56.400 -0.104 0.000 0.804 152 E CB -0.202 29.452 29.700 -0.077 0.000 0.745 152 E HN 0.677 9.037 8.360 0.000 0.000 0.458 153 E N -0.070 120.054 120.200 -0.128 0.000 2.047 153 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 153 E C 2.214 178.711 176.600 -0.171 0.000 0.987 153 E CA 1.317 57.642 56.400 -0.124 0.000 0.799 153 E CB -0.165 29.471 29.700 -0.107 0.000 0.752 153 E HN 0.298 8.658 8.360 0.000 0.000 0.449 154 L N -0.040 121.045 121.223 -0.231 0.000 2.141 154 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 154 L C 1.622 178.080 176.870 -0.687 0.000 1.094 154 L CA 0.811 55.409 54.840 -0.403 0.000 0.763 154 L CB 0.052 41.879 42.059 -0.387 0.000 0.908 154 L HN 0.055 8.285 8.230 0.000 0.000 0.437 155 A N -0.589 121.926 122.820 -0.509 0.000 2.705 155 A HA 0.300 4.619 4.320 -0.003 0.000 0.294 155 A C 0.579 178.049 177.584 -0.190 0.000 1.039 155 A CA -0.391 51.399 52.037 -0.413 0.000 1.005 155 A CB -0.181 18.634 19.000 -0.308 0.000 1.192 155 A HN 0.217 8.367 8.150 0.000 0.000 0.513 156 S N -0.546 115.057 115.700 -0.163 0.000 2.552 156 S HA 0.421 4.890 4.470 -0.003 0.000 0.289 156 S C 1.314 175.873 174.600 -0.068 0.000 1.304 156 S CA 0.522 58.663 58.200 -0.098 0.000 1.063 156 S CB 0.863 64.013 63.200 -0.084 0.000 0.848 156 S HN 1.991 10.301 8.310 0.000 0.000 0.499 157 G N 2.066 110.837 108.800 -0.047 0.000 2.176 157 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.253 157 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.253 157 G C 0.047 174.934 174.900 -0.022 0.000 0.979 157 G CA -0.172 44.911 45.100 -0.029 0.000 0.641 157 G HN 0.787 9.077 8.290 0.000 0.000 0.530 158 R N 0.960 121.443 120.500 -0.029 0.000 2.312 158 R HA 0.293 4.631 4.340 -0.003 0.000 0.311 158 R C 0.245 176.534 176.300 -0.017 0.000 1.004 158 R CA -0.781 55.310 56.100 -0.014 0.000 0.902 158 R CB 0.745 31.043 30.300 -0.004 0.000 1.073 158 R HN 0.438 8.708 8.270 0.000 0.000 0.457 159 N N 2.428 121.123 118.700 -0.008 0.000 2.454 159 N HA -0.057 4.682 4.740 -0.003 0.000 0.254 159 N C -0.776 174.715 175.510 -0.031 0.000 1.228 159 N CA 0.384 53.430 53.050 -0.007 0.000 0.900 159 N CB 0.908 39.399 38.487 0.006 0.000 1.089 159 N HN 0.418 8.798 8.380 0.000 0.000 0.449 160 Q N 1.659 121.425 119.800 -0.057 0.000 2.345 160 Q HA 0.420 4.758 4.340 -0.003 0.000 0.268 160 Q C -0.904 174.979 176.000 -0.195 0.000 1.054 160 Q CA -0.725 54.980 55.803 -0.164 0.000 0.835 160 Q CB 2.030 30.602 28.738 -0.276 0.000 1.339 160 Q HN 0.559 8.829 8.270 0.000 0.000 0.447 161 M N 1.159 120.613 119.600 -0.244 0.000 2.644 161 M HA 0.380 4.858 4.480 -0.003 0.000 0.316 161 M C -1.589 174.520 176.300 -0.318 0.000 1.200 161 M CA -0.168 55.051 55.300 -0.134 0.000 0.944 161 M CB 1.358 33.922 32.600 -0.060 0.000 1.691 161 M HN 0.470 8.760 8.290 0.000 0.000 0.471 162 Y N 1.938 122.216 120.300 -0.036 0.000 2.919 162 Y HA 0.340 4.890 4.550 -0.000 0.000 0.341 162 Y C -1.897 173.986 175.900 -0.029 0.000 1.045 162 Y CA -1.741 56.340 58.100 -0.031 0.000 1.218 162 Y CB 0.135 38.585 38.460 -0.016 0.000 1.137 162 Y HN 0.594 8.874 8.280 0.000 0.000 0.577 163 P HA -0.187 4.233 4.420 0.000 0.000 0.218 163 P C 1.187 178.536 177.300 0.083 0.000 1.149 163 P CA 1.618 64.731 63.100 0.022 0.000 0.817 163 P CB 0.286 31.944 31.700 -0.069 0.000 0.785 164 H N -1.194 117.879 119.070 0.004 0.000 2.551 164 H HA 0.179 4.734 4.556 -0.002 0.000 0.266 164 H C 0.802 176.161 175.328 0.052 0.000 0.977 164 H CA 0.452 56.519 56.048 0.032 0.000 1.163 164 H CB -0.633 29.138 29.762 0.015 0.000 1.381 164 H HN 0.007 8.287 8.280 0.000 0.000 0.581 165 L N 1.072 122.325 121.223 0.050 0.000 2.865 165 L HA 0.204 4.543 4.340 -0.003 0.000 0.233 165 L C 0.111 176.961 176.870 -0.034 0.000 1.320 165 L CA 0.088 54.926 54.840 -0.004 0.000 1.225 165 L CB 0.114 42.186 42.059 0.021 0.000 1.542 165 L HN 0.014 8.244 8.230 0.000 0.000 0.432 166 K N 0.790 121.146 120.400 -0.072 0.000 3.123 166 K HA 0.143 4.462 4.320 -0.003 0.000 0.209 166 K C -0.449 176.095 176.600 -0.094 0.000 1.132 166 K CA -0.238 56.008 56.287 -0.069 0.000 0.992 166 K CB 0.563 33.030 32.500 -0.056 0.000 0.773 166 K HN 0.170 8.420 8.250 0.000 0.000 0.458 167 D N 0.766 121.116 120.400 -0.084 0.000 2.699 167 D HA -0.165 4.473 4.640 -0.003 0.000 0.239 167 D C -0.002 176.268 176.300 -0.050 0.000 1.136 167 D CA 0.666 54.628 54.000 -0.063 0.000 0.668 167 D CB -1.339 39.423 40.800 -0.062 0.000 1.060 167 D HN 0.305 8.675 8.370 0.000 0.000 0.429 168 c N 0.000 118.559 118.600 -0.068 0.000 2.653 168 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 168 c CA 0.000 56.364 56.329 0.059 0.000 1.963 168 c CB 0.000 42.384 42.510 -0.210 0.000 2.134 168 c HN 0.000 8.230 8.230 0.000 0.000 0.568