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 2ol0_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPVRFVKETN RAKSPTRQSP GAAGYDLYSA YDYTIPPGER QLIKTDISMS DATA SEQUENCE MPKFCYGRIA PRSGLSLKGI DIGGGVIDED YRGNIGVILI NNGKCTFNVN DATA SEQUENCE TGDRIAQLIY QRIYYPELEE VQSL 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 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S C 0.000 174.588 174.600 -0.021 0.000 1.055 8 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 9 P HA 0.317 4.737 4.420 -0.000 0.000 0.270 9 P C -0.602 176.676 177.300 -0.038 0.000 1.223 9 P CA -0.523 62.564 63.100 -0.023 0.000 0.785 9 P CB 0.467 32.168 31.700 0.001 0.000 0.923 10 V N 3.141 123.016 119.914 -0.064 0.000 2.408 10 V HA 0.151 4.272 4.120 0.001 0.000 0.267 10 V C 0.740 176.868 176.094 0.056 0.000 1.047 10 V CA -0.293 61.980 62.300 -0.045 0.000 0.937 10 V CB 0.227 31.963 31.823 -0.146 0.000 0.999 10 V HN 0.482 8.672 8.190 -0.000 0.000 0.472 11 R N 4.799 125.326 120.500 0.045 0.000 2.438 11 R HA 0.561 4.902 4.340 0.001 0.000 0.287 11 R C -0.415 175.960 176.300 0.126 0.000 1.077 11 R CA 0.032 56.152 56.100 0.033 0.000 1.034 11 R CB 0.535 30.824 30.300 -0.019 0.000 0.993 11 R HN 0.688 8.958 8.270 -0.000 0.000 0.459 12 F N -0.851 119.094 119.950 -0.007 0.000 2.613 12 F HA 0.810 5.337 4.527 0.001 0.000 0.314 12 F C -1.314 174.488 175.800 0.002 0.000 1.075 12 F CA -1.333 56.669 58.000 0.003 0.000 0.945 12 F CB 1.305 40.314 39.000 0.015 0.000 1.310 12 F HN 0.123 8.423 8.300 -0.000 0.000 0.467 13 V N 1.839 121.834 119.914 0.135 0.000 2.709 13 V HA 0.396 4.517 4.120 0.001 0.000 0.308 13 V C -0.752 175.449 176.094 0.178 0.000 1.062 13 V CA -1.223 61.093 62.300 0.026 0.000 0.901 13 V CB 2.124 33.947 31.823 0.000 0.000 1.003 13 V HN 0.743 8.933 8.190 -0.000 0.000 0.425 14 K N 2.757 123.234 120.400 0.128 0.000 2.285 14 K HA 0.265 4.585 4.320 0.001 0.000 0.286 14 K C 0.898 177.546 176.600 0.081 0.000 1.072 14 K CA -0.201 56.171 56.287 0.141 0.000 0.913 14 K CB 1.627 34.204 32.500 0.128 0.000 1.067 14 K HN 0.777 9.027 8.250 -0.000 0.000 0.479 15 E N 2.023 122.276 120.200 0.088 0.000 2.072 15 E HA -0.114 4.237 4.350 0.001 0.000 0.191 15 E C 0.420 177.061 176.600 0.068 0.000 0.985 15 E CA 1.149 57.593 56.400 0.074 0.000 0.801 15 E CB 0.447 30.203 29.700 0.093 0.000 0.750 15 E HN 0.719 9.079 8.360 -0.000 0.000 0.452 16 T N -1.597 112.998 114.554 0.069 0.000 2.858 16 T HA 0.151 4.502 4.350 0.001 0.000 0.285 16 T C 0.484 175.196 174.700 0.020 0.000 1.052 16 T CA -0.411 61.716 62.100 0.045 0.000 1.009 16 T CB 1.049 69.949 68.868 0.053 0.000 1.241 16 T HN 0.087 8.327 8.240 -0.000 0.000 0.542 17 N N -0.181 118.520 118.700 0.002 0.000 2.521 17 N HA -0.011 4.730 4.740 0.001 0.000 0.188 17 N C 1.271 176.760 175.510 -0.036 0.000 1.146 17 N CA 0.130 53.175 53.050 -0.008 0.000 0.893 17 N CB -0.483 37.999 38.487 -0.008 0.000 0.975 17 N HN 0.613 8.993 8.380 -0.000 0.000 0.451 18 R N -0.180 120.276 120.500 -0.074 0.000 2.236 18 R HA 0.240 4.580 4.340 0.001 0.000 0.208 18 R C 0.516 176.748 176.300 -0.114 0.000 1.036 18 R CA 0.477 56.492 56.100 -0.142 0.000 1.001 18 R CB -0.036 30.078 30.300 -0.310 0.000 0.896 18 R HN 0.214 8.484 8.270 -0.000 0.000 0.464 19 A N 2.039 124.829 122.820 -0.049 0.000 2.462 19 A HA 0.098 4.419 4.320 0.001 0.000 0.243 19 A C -0.144 177.446 177.584 0.010 0.000 1.076 19 A CA 0.128 52.171 52.037 0.009 0.000 0.773 19 A CB 0.315 19.358 19.000 0.073 0.000 1.010 19 A HN 0.068 8.218 8.150 -0.000 0.000 0.493 20 K N 1.932 122.338 120.400 0.009 0.000 2.235 20 K HA 0.310 4.631 4.320 0.001 0.000 0.266 20 K C -0.375 176.227 176.600 0.004 0.000 0.980 20 K CA -0.251 56.000 56.287 -0.060 0.000 0.849 20 K CB 1.279 33.601 32.500 -0.296 0.000 1.098 20 K HN 0.742 8.992 8.250 -0.000 0.000 0.445 21 S N 4.790 120.500 115.700 0.016 0.000 2.596 21 S HA 0.015 4.486 4.470 0.001 0.000 0.298 21 S C -2.292 172.279 174.600 -0.047 0.000 1.255 21 S CA -0.821 57.347 58.200 -0.054 0.000 1.083 21 S CB -0.123 63.172 63.200 0.157 0.000 0.837 21 S HN 0.394 8.704 8.310 -0.000 0.000 0.499 22 P HA 0.092 4.512 4.420 -0.000 0.000 0.265 22 P C -0.018 177.387 177.300 0.174 0.000 1.193 22 P CA -0.085 63.057 63.100 0.070 0.000 0.765 22 P CB 0.253 31.917 31.700 -0.060 0.000 0.823 23 T N 0.967 115.687 114.554 0.276 0.000 2.925 23 T HA 0.662 5.013 4.350 0.001 0.000 0.285 23 T C -0.405 174.376 174.700 0.135 0.000 1.021 23 T CA -1.018 61.211 62.100 0.215 0.000 1.042 23 T CB 1.743 70.751 68.868 0.233 0.000 1.037 23 T HN 0.305 8.545 8.240 -0.000 0.000 0.481 24 R N 0.849 121.385 120.500 0.059 0.000 2.532 24 R HA 0.337 4.678 4.340 0.001 0.000 0.297 24 R C 0.478 176.750 176.300 -0.046 0.000 0.984 24 R CA -0.444 55.596 56.100 -0.100 0.000 0.884 24 R CB 1.520 31.645 30.300 -0.293 0.000 1.182 24 R HN 0.832 9.102 8.270 -0.000 0.000 0.442 25 Q N 0.530 120.296 119.800 -0.055 0.000 2.349 25 Q HA 0.134 4.474 4.340 0.001 0.000 0.209 25 Q C -0.054 175.928 176.000 -0.029 0.000 0.920 25 Q CA 0.495 56.284 55.803 -0.023 0.000 0.901 25 Q CB 0.928 29.659 28.738 -0.011 0.000 1.021 25 Q HN 0.641 8.911 8.270 -0.000 0.000 0.519 26 S N -1.117 114.552 115.700 -0.052 0.000 2.588 26 S HA 0.363 4.834 4.470 0.001 0.000 0.275 26 S C -2.372 172.195 174.600 -0.056 0.000 1.130 26 S CA -1.331 56.843 58.200 -0.042 0.000 0.855 26 S CB 1.531 64.710 63.200 -0.035 0.000 1.116 26 S HN -0.200 8.110 8.310 -0.000 0.000 0.472 27 P HA 0.084 4.504 4.420 -0.000 0.000 0.221 27 P C 1.041 178.318 177.300 -0.039 0.000 1.145 27 P CA 1.489 64.569 63.100 -0.033 0.000 0.795 27 P CB -0.414 31.275 31.700 -0.018 0.000 0.775 28 G N -1.061 107.715 108.800 -0.041 0.000 3.453 28 G HA2 0.405 4.365 3.960 0.001 0.000 0.263 28 G HA3 0.405 4.365 3.960 0.001 0.000 0.263 28 G C 0.459 175.328 174.900 -0.052 0.000 1.060 28 G CA 0.158 45.235 45.100 -0.038 0.000 0.793 28 G HN 0.434 8.724 8.290 -0.000 0.000 0.532 29 A N 0.303 123.077 122.820 -0.077 0.000 2.462 29 A HA 0.609 4.930 4.320 0.001 0.000 0.243 29 A C 1.752 179.274 177.584 -0.104 0.000 1.076 29 A CA 0.497 52.476 52.037 -0.097 0.000 0.773 29 A CB 0.692 19.611 19.000 -0.135 0.000 1.010 29 A HN 0.748 8.898 8.150 -0.000 0.000 0.493 30 A N 2.245 125.017 122.820 -0.081 0.000 1.969 30 A HA 0.376 4.697 4.320 0.001 0.000 0.218 30 A C 1.352 178.903 177.584 -0.055 0.000 1.169 30 A CA 2.101 54.104 52.037 -0.056 0.000 0.635 30 A CB -0.491 18.482 19.000 -0.044 0.000 0.810 30 A HN 1.718 9.868 8.150 -0.000 0.000 0.445 31 G N -2.995 105.737 108.800 -0.113 0.000 2.933 31 G HA2 0.510 4.471 3.960 0.001 0.000 0.203 31 G HA3 0.510 4.471 3.960 0.001 0.000 0.203 31 G C -1.500 173.212 174.900 -0.313 0.000 1.170 31 G CA -0.481 44.578 45.100 -0.069 0.000 0.880 31 G HN 0.063 8.353 8.290 -0.000 0.000 0.573 32 Y N 1.096 121.377 120.300 -0.032 0.000 2.391 32 Y HA 0.388 4.938 4.550 0.001 0.000 0.341 32 Y C -0.554 175.297 175.900 -0.082 0.000 0.965 32 Y CA -1.175 56.913 58.100 -0.020 0.000 1.067 32 Y CB 1.776 40.250 38.460 0.024 0.000 1.199 32 Y HN 0.253 8.533 8.280 -0.000 0.000 0.450 33 D N 3.818 124.229 120.400 0.018 0.000 2.424 33 D HA 0.192 4.833 4.640 0.001 0.000 0.244 33 D C -0.336 175.814 176.300 -0.249 0.000 1.134 33 D CA 0.442 54.338 54.000 -0.174 0.000 0.881 33 D CB 1.131 41.783 40.800 -0.247 0.000 1.191 33 D HN 0.422 8.792 8.370 -0.000 0.000 0.445 34 L N 1.992 123.002 121.223 -0.356 0.000 2.331 34 L HA 0.440 4.781 4.340 0.001 0.000 0.275 34 L C -0.719 175.879 176.870 -0.454 0.000 1.022 34 L CA -0.931 53.756 54.840 -0.255 0.000 0.812 34 L CB 0.946 42.939 42.059 -0.110 0.000 1.257 34 L HN 0.306 8.536 8.230 -0.000 0.000 0.435 35 Y N -0.148 120.162 120.300 0.017 0.000 2.477 35 Y HA 0.288 4.838 4.550 0.000 0.000 0.347 35 Y C 0.348 176.277 175.900 0.048 0.000 0.981 35 Y CA -0.645 57.472 58.100 0.029 0.000 1.033 35 Y CB 2.221 40.689 38.460 0.014 0.000 1.245 35 Y HN 0.453 8.733 8.280 -0.000 0.000 0.455 36 S N 1.009 116.841 115.700 0.220 0.000 2.549 36 S HA 0.381 4.852 4.470 0.001 0.000 0.283 36 S C 0.859 175.546 174.600 0.146 0.000 1.320 36 S CA 0.212 58.542 58.200 0.216 0.000 1.058 36 S CB 0.563 63.917 63.200 0.256 0.000 0.882 36 S HN 0.854 9.164 8.310 -0.000 0.000 0.498 37 A N 4.374 127.252 122.820 0.097 0.000 2.238 37 A HA 0.385 4.705 4.320 0.001 0.000 0.210 37 A C -0.280 176.936 177.584 -0.614 0.000 1.179 37 A CA 0.277 52.167 52.037 -0.245 0.000 0.827 37 A CB -0.006 18.800 19.000 -0.322 0.000 0.856 37 A HN 0.803 8.953 8.150 -0.000 0.000 0.488 38 Y N -0.947 119.429 120.300 0.127 0.000 2.638 38 Y HA 0.458 5.009 4.550 0.002 0.000 0.339 38 Y C -0.994 174.824 175.900 -0.136 0.000 1.084 38 Y CA -1.716 56.341 58.100 -0.072 0.000 1.068 38 Y CB 1.022 39.324 38.460 -0.263 0.000 1.294 38 Y HN -0.016 8.264 8.280 -0.000 0.000 0.480 39 D N 1.007 121.341 120.400 -0.110 0.000 2.225 39 D HA 0.311 4.952 4.640 0.001 0.000 0.248 39 D C -1.172 174.930 176.300 -0.330 0.000 1.096 39 D CA 0.235 54.168 54.000 -0.111 0.000 0.863 39 D CB 0.788 41.548 40.800 -0.065 0.000 1.156 39 D HN 0.352 8.722 8.370 -0.000 0.000 0.450 40 Y N -0.301 120.033 120.300 0.057 0.000 2.605 40 Y HA 0.454 5.005 4.550 0.002 0.000 0.343 40 Y C 0.284 176.196 175.900 0.020 0.000 1.036 40 Y CA -0.886 57.243 58.100 0.048 0.000 1.065 40 Y CB 2.150 40.653 38.460 0.072 0.000 1.288 40 Y HN 0.020 8.300 8.280 -0.000 0.000 0.481 41 T N 3.178 117.852 114.554 0.200 0.000 2.840 41 T HA 0.599 4.950 4.350 0.001 0.000 0.287 41 T C -0.811 173.973 174.700 0.139 0.000 0.991 41 T CA -0.510 61.661 62.100 0.120 0.000 0.964 41 T CB 0.457 69.366 68.868 0.068 0.000 0.954 41 T HN 0.362 8.602 8.240 -0.000 0.000 0.438 42 I N 4.696 125.357 120.570 0.151 0.000 2.359 42 I HA 0.343 4.514 4.170 0.001 0.000 0.284 42 I C -2.454 173.737 176.117 0.124 0.000 1.018 42 I CA -2.635 58.752 61.300 0.144 0.000 1.173 42 I CB 1.510 39.615 38.000 0.177 0.000 1.326 42 I HN 0.278 8.488 8.210 -0.000 0.000 0.462 43 P HA 0.168 4.588 4.420 -0.000 0.000 0.271 43 P C -2.530 174.806 177.300 0.060 0.000 1.233 43 P CA -1.234 61.906 63.100 0.066 0.000 0.789 43 P CB -0.276 31.452 31.700 0.047 0.000 0.951 44 P HA 0.105 4.525 4.420 -0.000 0.000 0.271 44 P C 0.848 178.161 177.300 0.021 0.000 1.216 44 P CA 0.922 64.042 63.100 0.035 0.000 0.771 44 P CB 0.056 31.774 31.700 0.030 0.000 0.864 45 G N 0.775 109.581 108.800 0.010 0.000 2.162 45 G HA2 -0.190 3.771 3.960 0.001 0.000 0.260 45 G HA3 -0.190 3.771 3.960 0.001 0.000 0.260 45 G C 0.063 174.965 174.900 0.003 0.000 0.976 45 G CA -0.095 45.006 45.100 0.003 0.000 0.655 45 G HN 0.540 8.830 8.290 -0.000 0.000 0.533 46 E N -0.232 119.974 120.200 0.010 0.000 2.299 46 E HA 0.702 5.053 4.350 0.001 0.000 0.260 46 E C 0.613 177.216 176.600 0.005 0.000 0.944 46 E CA -0.720 55.687 56.400 0.011 0.000 0.815 46 E CB 1.462 31.176 29.700 0.024 0.000 1.252 46 E HN 0.714 9.074 8.360 -0.000 0.000 0.418 47 R N -0.133 120.367 120.500 -0.000 0.000 2.867 47 R HA 0.672 5.012 4.340 0.001 0.000 0.268 47 R C -0.928 175.365 176.300 -0.012 0.000 1.014 47 R CA -0.983 55.110 56.100 -0.013 0.000 0.946 47 R CB 1.554 31.838 30.300 -0.026 0.000 1.208 47 R HN 0.313 8.583 8.270 -0.000 0.000 0.477 48 Q N 1.425 121.202 119.800 -0.038 0.000 2.268 48 Q HA 0.292 4.633 4.340 0.001 0.000 0.266 48 Q C -1.991 173.926 176.000 -0.139 0.000 1.006 48 Q CA -0.793 54.968 55.803 -0.069 0.000 0.824 48 Q CB 1.973 30.673 28.738 -0.062 0.000 1.306 48 Q HN 0.675 8.945 8.270 -0.000 0.000 0.424 49 L N 4.889 126.039 121.223 -0.122 0.000 2.418 49 L HA 0.379 4.719 4.340 0.001 0.000 0.274 49 L C -1.081 175.615 176.870 -0.290 0.000 1.135 49 L CA 0.372 55.133 54.840 -0.132 0.000 0.870 49 L CB 0.237 42.266 42.059 -0.050 0.000 1.154 49 L HN 0.631 8.861 8.230 -0.000 0.000 0.462 50 I N 5.482 125.878 120.570 -0.291 0.000 2.312 50 I HA 0.255 4.426 4.170 0.001 0.000 0.290 50 I C 0.331 176.443 176.117 -0.008 0.000 1.008 50 I CA -0.593 60.477 61.300 -0.383 0.000 1.226 50 I CB 0.943 38.776 38.000 -0.279 0.000 1.371 50 I HN 0.591 8.801 8.210 -0.000 0.000 0.468 51 K N 3.706 124.236 120.400 0.216 0.000 2.322 51 K HA 0.164 4.484 4.320 0.001 0.000 0.283 51 K C 1.262 178.051 176.600 0.314 0.000 1.042 51 K CA -0.031 56.440 56.287 0.307 0.000 0.958 51 K CB 0.975 33.722 32.500 0.411 0.000 0.984 51 K HN 0.708 8.958 8.250 -0.000 0.000 0.473 52 T N -1.472 113.208 114.554 0.210 0.000 3.057 52 T HA 0.004 4.355 4.350 0.001 0.000 0.254 52 T C 0.187 174.976 174.700 0.150 0.000 1.094 52 T CA -0.020 62.178 62.100 0.163 0.000 1.088 52 T CB -0.015 68.922 68.868 0.115 0.000 0.934 52 T HN 0.654 8.894 8.240 -0.000 0.000 0.497 53 D N 0.703 121.214 120.400 0.185 0.000 2.983 53 D HA -0.104 4.537 4.640 0.001 0.000 0.225 53 D C -0.664 175.717 176.300 0.135 0.000 1.174 53 D CA 0.530 54.628 54.000 0.163 0.000 0.831 53 D CB -1.308 39.574 40.800 0.136 0.000 1.104 53 D HN 0.438 8.808 8.370 -0.000 0.000 0.421 54 I N 0.560 121.209 120.570 0.131 0.000 2.404 54 I HA 0.335 4.505 4.170 0.001 0.000 0.293 54 I C 0.785 176.974 176.117 0.120 0.000 0.992 54 I CA -0.588 60.795 61.300 0.138 0.000 1.149 54 I CB 1.764 39.806 38.000 0.070 0.000 1.315 54 I HN 0.009 8.219 8.210 -0.000 0.000 0.446 55 S N 6.977 122.754 115.700 0.128 0.000 2.566 55 S HA 0.879 5.350 4.470 0.001 0.000 0.298 55 S C -0.746 173.926 174.600 0.120 0.000 1.083 55 S CA -0.848 57.389 58.200 0.062 0.000 0.978 55 S CB 2.672 65.862 63.200 -0.017 0.000 1.073 55 S HN 0.532 8.842 8.310 -0.000 0.000 0.491 56 M N 2.289 121.940 119.600 0.086 0.000 2.446 56 M HA 0.379 4.860 4.480 0.001 0.000 0.294 56 M C -0.669 175.679 176.300 0.080 0.000 1.158 56 M CA -0.629 54.748 55.300 0.129 0.000 0.899 56 M CB 2.857 35.554 32.600 0.162 0.000 1.687 56 M HN 0.862 9.152 8.290 -0.000 0.000 0.455 57 S N 3.485 119.228 115.700 0.070 0.000 2.473 57 S HA 0.462 4.932 4.470 0.001 0.000 0.312 57 S C -0.027 174.611 174.600 0.064 0.000 1.087 57 S CA -0.860 57.369 58.200 0.048 0.000 1.077 57 S CB 0.056 63.269 63.200 0.022 0.000 1.065 57 S HN 0.619 8.929 8.310 -0.000 0.000 0.510 58 M N 4.321 123.979 119.600 0.096 0.000 2.245 58 M HA 0.308 4.789 4.480 0.001 0.000 0.330 58 M C -1.997 174.349 176.300 0.077 0.000 1.098 58 M CA -1.990 53.390 55.300 0.134 0.000 1.172 58 M CB -0.784 31.931 32.600 0.192 0.000 1.467 58 M HN 0.429 8.719 8.290 -0.000 0.000 0.454 59 P HA 0.159 4.579 4.420 -0.000 0.000 0.272 59 P C -0.733 176.607 177.300 0.067 0.000 1.230 59 P CA -0.112 63.002 63.100 0.023 0.000 0.788 59 P CB 0.521 32.197 31.700 -0.040 0.000 0.949 60 K N 0.685 121.118 120.400 0.055 0.000 2.237 60 K HA 0.226 4.547 4.320 0.001 0.000 0.270 60 K C -0.178 176.495 176.600 0.122 0.000 1.015 60 K CA -0.235 56.047 56.287 -0.010 0.000 0.949 60 K CB -0.198 32.283 32.500 -0.031 0.000 0.976 60 K HN 0.330 8.580 8.250 -0.000 0.000 0.472 61 F N -0.755 119.272 119.950 0.129 0.000 3.074 61 F HA -0.292 4.236 4.527 0.001 0.000 0.287 61 F C -0.106 175.668 175.800 -0.043 0.000 0.932 61 F CA 0.005 57.966 58.000 -0.064 0.000 0.995 61 F CB -1.809 37.152 39.000 -0.064 0.000 0.966 61 F HN 0.398 8.698 8.300 -0.000 0.000 0.721 62 C N -0.569 118.834 119.300 0.171 0.000 3.241 62 C HA 0.814 5.274 4.460 0.001 0.000 0.312 62 C C -0.448 174.722 174.990 0.300 0.000 1.350 62 C CA -1.221 57.919 59.018 0.203 0.000 1.415 62 C CB 2.013 29.871 27.740 0.196 0.000 1.770 62 C HN 0.399 8.629 8.230 -0.000 0.000 0.466 63 Y N -0.562 119.818 120.300 0.133 0.000 2.553 63 Y HA 0.728 5.279 4.550 0.001 0.000 0.347 63 Y C -0.098 175.839 175.900 0.062 0.000 1.019 63 Y CA -0.812 57.354 58.100 0.111 0.000 1.032 63 Y CB 0.886 39.399 38.460 0.088 0.000 1.284 63 Y HN 0.823 9.103 8.280 -0.000 0.000 0.466 64 G N 3.924 112.705 108.800 -0.033 0.000 2.338 64 G HA2 0.340 4.300 3.960 0.001 0.000 0.295 64 G HA3 0.340 4.300 3.960 0.001 0.000 0.295 64 G C -0.924 173.830 174.900 -0.244 0.000 1.132 64 G CA -0.931 43.996 45.100 -0.288 0.000 0.922 64 G HN 0.797 9.087 8.290 -0.000 0.000 0.427 65 R N 3.638 123.878 120.500 -0.433 0.000 2.221 65 R HA 0.175 4.516 4.340 0.001 0.000 0.327 65 R C -0.062 176.160 176.300 -0.130 0.000 1.033 65 R CA -0.819 55.162 56.100 -0.199 0.000 0.887 65 R CB 0.493 30.644 30.300 -0.248 0.000 1.057 65 R HN 0.273 8.543 8.270 -0.000 0.000 0.455 66 I N 4.423 124.961 120.570 -0.055 0.000 2.406 66 I HA 0.121 4.292 4.170 0.001 0.000 0.293 66 I C 0.516 176.602 176.117 -0.051 0.000 1.101 66 I CA 0.143 61.406 61.300 -0.061 0.000 1.334 66 I CB -0.002 37.972 38.000 -0.043 0.000 1.421 66 I HN 0.562 8.772 8.210 -0.000 0.000 0.513 67 A N 10.114 132.894 122.820 -0.067 0.000 2.340 67 A HA 0.862 5.183 4.320 0.001 0.000 0.331 67 A C -2.448 175.099 177.584 -0.061 0.000 1.140 67 A CA -1.505 50.498 52.037 -0.057 0.000 0.801 67 A CB 1.189 20.152 19.000 -0.062 0.000 1.234 67 A HN 0.454 8.604 8.150 -0.000 0.000 0.469 68 P HA 0.208 4.628 4.420 -0.000 0.000 0.272 68 P C -0.765 176.498 177.300 -0.062 0.000 1.223 68 P CA -0.337 62.725 63.100 -0.063 0.000 0.784 68 P CB 0.538 32.201 31.700 -0.061 0.000 0.923 69 R N 1.017 121.478 120.500 -0.065 0.000 2.441 69 R HA 0.144 4.485 4.340 0.001 0.000 0.284 69 R C 1.690 177.960 176.300 -0.050 0.000 1.070 69 R CA -0.228 55.838 56.100 -0.057 0.000 1.047 69 R CB 0.050 30.318 30.300 -0.053 0.000 1.016 69 R HN 0.547 8.817 8.270 -0.000 0.000 0.477 70 S N 1.989 117.665 115.700 -0.040 0.000 2.356 70 S HA -0.117 4.354 4.470 0.001 0.000 0.223 70 S C 1.906 176.488 174.600 -0.030 0.000 1.032 70 S CA 1.747 59.927 58.200 -0.034 0.000 1.005 70 S CB -0.268 62.916 63.200 -0.027 0.000 0.867 70 S HN 0.767 9.077 8.310 -0.000 0.000 0.449 71 G N 1.725 110.513 108.800 -0.020 0.000 2.446 71 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 71 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 71 G C 1.492 176.382 174.900 -0.016 0.000 1.168 71 G CA 1.055 46.150 45.100 -0.008 0.000 0.771 71 G HN 0.524 8.814 8.290 -0.000 0.000 0.551 72 L N 0.620 121.823 121.223 -0.033 0.000 2.056 72 L HA -0.075 4.266 4.340 0.001 0.000 0.207 72 L C 3.219 180.013 176.870 -0.127 0.000 1.078 72 L CA 1.201 55.987 54.840 -0.088 0.000 0.749 72 L CB -0.512 41.480 42.059 -0.112 0.000 0.901 72 L HN 0.189 8.419 8.230 -0.000 0.000 0.433 73 S N 0.332 115.975 115.700 -0.095 0.000 2.387 73 S HA -0.183 4.288 4.470 0.001 0.000 0.230 73 S C 1.946 176.504 174.600 -0.070 0.000 1.035 73 S CA 1.334 59.483 58.200 -0.086 0.000 1.014 73 S CB -0.342 62.820 63.200 -0.063 0.000 0.836 73 S HN 0.313 8.623 8.310 -0.000 0.000 0.466 74 L N 0.595 121.787 121.223 -0.052 0.000 2.291 74 L HA 0.001 4.342 4.340 0.001 0.000 0.214 74 L C 1.961 178.810 176.870 -0.036 0.000 1.120 74 L CA 0.994 55.812 54.840 -0.035 0.000 0.799 74 L CB -0.262 41.785 42.059 -0.021 0.000 0.925 74 L HN 0.194 8.424 8.230 -0.000 0.000 0.446 75 K N -0.135 120.234 120.400 -0.051 0.000 2.444 75 K HA 0.138 4.458 4.320 0.001 0.000 0.193 75 K C 1.104 177.652 176.600 -0.087 0.000 1.024 75 K CA 0.544 56.803 56.287 -0.047 0.000 1.077 75 K CB 0.331 32.814 32.500 -0.028 0.000 0.833 75 K HN 0.352 8.602 8.250 -0.000 0.000 0.517 76 G N 1.450 110.191 108.800 -0.099 0.000 2.141 76 G HA2 -0.183 3.778 3.960 0.001 0.000 0.231 76 G HA3 -0.183 3.778 3.960 0.001 0.000 0.231 76 G C -0.055 174.749 174.900 -0.160 0.000 0.984 76 G CA -0.452 44.586 45.100 -0.102 0.000 0.660 76 G HN 0.136 8.426 8.290 -0.000 0.000 0.525 77 I N 2.015 122.444 120.570 -0.235 0.000 2.301 77 I HA 0.427 4.597 4.170 0.001 0.000 0.292 77 I C -0.244 175.755 176.117 -0.197 0.000 1.046 77 I CA -0.799 60.314 61.300 -0.311 0.000 1.282 77 I CB 0.743 38.396 38.000 -0.579 0.000 1.409 77 I HN -0.015 8.195 8.210 -0.000 0.000 0.484 78 D N 5.990 126.300 120.400 -0.151 0.000 2.449 78 D HA 0.534 5.175 4.640 0.001 0.000 0.250 78 D C -0.051 176.192 176.300 -0.094 0.000 1.050 78 D CA -0.355 53.583 54.000 -0.103 0.000 1.024 78 D CB 2.609 43.363 40.800 -0.078 0.000 1.218 78 D HN 0.127 8.497 8.370 -0.000 0.000 0.566 79 I N 0.866 121.394 120.570 -0.071 0.000 2.378 79 I HA 0.367 4.537 4.170 0.001 0.000 0.291 79 I C 0.826 176.915 176.117 -0.048 0.000 0.992 79 I CA -0.460 60.803 61.300 -0.061 0.000 1.154 79 I CB 1.139 39.106 38.000 -0.054 0.000 1.315 79 I HN 0.247 8.457 8.210 -0.000 0.000 0.448 80 G N 2.959 111.731 108.800 -0.048 0.000 2.488 80 G HA2 0.547 4.508 3.960 0.001 0.000 0.318 80 G HA3 0.547 4.508 3.960 0.001 0.000 0.318 80 G C 0.589 175.467 174.900 -0.038 0.000 1.188 80 G CA 0.177 45.252 45.100 -0.040 0.000 0.944 80 G HN 0.932 9.222 8.290 -0.000 0.000 0.495 81 G N 0.175 108.953 108.800 -0.036 0.000 2.690 81 G HA2 0.177 4.138 3.960 0.001 0.000 0.334 81 G HA3 0.177 4.138 3.960 0.001 0.000 0.334 81 G C 1.511 176.396 174.900 -0.025 0.000 1.250 81 G CA 2.181 47.258 45.100 -0.039 0.000 0.994 81 G HN 2.650 10.940 8.290 -0.000 0.000 0.549 82 G N -3.165 105.618 108.800 -0.027 0.000 2.176 82 G HA2 0.063 4.024 3.960 0.001 0.000 0.232 82 G HA3 0.063 4.024 3.960 0.001 0.000 0.232 82 G C 0.353 175.290 174.900 0.061 0.000 0.986 82 G CA 0.790 45.891 45.100 0.002 0.000 0.643 82 G HN 1.827 10.117 8.290 -0.000 0.000 0.522 83 V N 3.288 123.224 119.914 0.038 0.000 2.353 83 V HA 0.397 4.517 4.120 0.001 0.000 0.264 83 V C 0.444 176.567 176.094 0.048 0.000 1.049 83 V CA -0.640 61.715 62.300 0.093 0.000 0.896 83 V CB 1.018 32.781 31.823 -0.100 0.000 1.025 83 V HN 0.268 8.458 8.190 -0.000 0.000 0.475 84 I N 4.315 124.979 120.570 0.156 0.000 2.291 84 I HA 0.296 4.467 4.170 0.001 0.000 0.290 84 I C 0.588 176.812 176.117 0.179 0.000 1.050 84 I CA -0.465 60.882 61.300 0.078 0.000 1.245 84 I CB 0.470 38.522 38.000 0.087 0.000 1.405 84 I HN 0.514 8.724 8.210 -0.000 0.000 0.478 85 D N 5.451 125.914 120.400 0.106 0.000 2.443 85 D HA -0.059 4.582 4.640 0.001 0.000 0.239 85 D C 1.244 177.667 176.300 0.204 0.000 1.136 85 D CA 0.055 54.144 54.000 0.147 0.000 0.879 85 D CB 1.693 42.538 40.800 0.075 0.000 1.195 85 D HN 0.579 8.950 8.370 -0.000 0.000 0.443 86 E N 1.675 121.997 120.200 0.203 0.000 2.147 86 E HA -0.269 4.082 4.350 0.001 0.000 0.199 86 E C 0.943 177.618 176.600 0.126 0.000 1.005 86 E CA 1.485 57.989 56.400 0.172 0.000 0.810 86 E CB 0.171 29.970 29.700 0.165 0.000 0.736 86 E HN 0.494 8.854 8.360 -0.000 0.000 0.460 87 D N -0.651 119.813 120.400 0.106 0.000 2.340 87 D HA -0.148 4.492 4.640 0.001 0.000 0.220 87 D C 0.020 176.401 176.300 0.135 0.000 1.039 87 D CA -0.296 53.752 54.000 0.081 0.000 0.866 87 D CB -0.617 40.202 40.800 0.030 0.000 0.913 87 D HN 0.172 8.542 8.370 -0.000 0.000 0.523 88 Y N 2.124 122.445 120.300 0.036 0.000 2.537 88 Y HA 0.197 4.748 4.550 0.000 0.000 0.339 88 Y C 0.841 176.767 175.900 0.043 0.000 1.066 88 Y CA -0.330 57.792 58.100 0.037 0.000 1.357 88 Y CB 0.596 39.083 38.460 0.045 0.000 1.175 88 Y HN -0.228 8.052 8.280 -0.000 0.000 0.525 89 R N 3.843 124.123 120.500 -0.366 0.000 2.397 89 R HA 0.245 4.586 4.340 0.001 0.000 0.241 89 R C 0.739 176.738 176.300 -0.502 0.000 0.914 89 R CA 0.376 56.282 56.100 -0.324 0.000 1.071 89 R CB 0.218 30.429 30.300 -0.148 0.000 1.116 89 R HN 0.820 9.090 8.270 -0.000 0.000 0.524 90 G N 0.560 108.696 108.800 -1.106 0.000 2.543 90 G HA2 0.011 3.972 3.960 0.001 0.000 0.290 90 G HA3 0.011 3.972 3.960 0.001 0.000 0.290 90 G C -0.128 174.510 174.900 -0.436 0.000 1.310 90 G CA -0.488 44.163 45.100 -0.750 0.000 1.025 90 G HN 0.063 8.353 8.290 -0.000 0.000 0.502 91 N N -0.185 118.484 118.700 -0.052 0.000 2.440 91 N HA -0.021 4.719 4.740 0.001 0.000 0.265 91 N C 0.084 175.764 175.510 0.284 0.000 1.239 91 N CA 0.103 53.223 53.050 0.116 0.000 0.909 91 N CB 0.189 38.760 38.487 0.140 0.000 1.066 91 N HN 0.225 8.605 8.380 -0.000 0.000 0.474 92 I N 2.415 123.135 120.570 0.250 0.000 2.421 92 I HA 0.142 4.313 4.170 0.001 0.000 0.291 92 I C 1.302 177.513 176.117 0.156 0.000 1.089 92 I CA -0.237 61.221 61.300 0.262 0.000 1.354 92 I CB 0.713 38.820 38.000 0.178 0.000 1.413 92 I HN 0.375 8.585 8.210 -0.000 0.000 0.513 93 G N 5.529 114.399 108.800 0.117 0.000 2.371 93 G HA2 0.578 4.539 3.960 0.001 0.000 0.326 93 G HA3 0.578 4.539 3.960 0.001 0.000 0.326 93 G C -0.863 174.041 174.900 0.007 0.000 1.127 93 G CA -0.373 44.762 45.100 0.058 0.000 0.885 93 G HN 0.330 8.620 8.290 -0.000 0.000 0.477 94 V N 3.164 123.069 119.914 -0.015 0.000 2.357 94 V HA 0.282 4.402 4.120 0.001 0.000 0.284 94 V C 0.071 176.125 176.094 -0.066 0.000 1.018 94 V CA -0.528 61.748 62.300 -0.040 0.000 0.841 94 V CB 1.288 33.088 31.823 -0.038 0.000 0.991 94 V HN 0.608 8.798 8.190 -0.000 0.000 0.437 95 I N 6.415 126.948 120.570 -0.061 0.000 2.294 95 I HA 0.264 4.434 4.170 0.001 0.000 0.295 95 I C -0.156 175.920 176.117 -0.069 0.000 1.098 95 I CA 0.042 61.302 61.300 -0.067 0.000 1.277 95 I CB 0.365 38.332 38.000 -0.055 0.000 1.434 95 I HN 0.344 8.554 8.210 -0.000 0.000 0.498 96 L N 7.618 128.794 121.223 -0.078 0.000 2.265 96 L HA 0.469 4.810 4.340 0.001 0.000 0.288 96 L C -0.136 176.690 176.870 -0.074 0.000 1.058 96 L CA -0.404 54.389 54.840 -0.079 0.000 0.809 96 L CB 0.991 43.017 42.059 -0.056 0.000 1.179 96 L HN 0.505 8.735 8.230 -0.000 0.000 0.429 97 I N 3.393 123.910 120.570 -0.089 0.000 2.339 97 I HA 0.179 4.350 4.170 0.001 0.000 0.290 97 I C 0.119 176.175 176.117 -0.102 0.000 0.994 97 I CA -0.442 60.813 61.300 -0.075 0.000 1.191 97 I CB 1.321 39.283 38.000 -0.063 0.000 1.343 97 I HN 0.486 8.696 8.210 -0.000 0.000 0.458 98 N N 5.941 124.598 118.700 -0.071 0.000 2.555 98 N HA 0.122 4.863 4.740 0.001 0.000 0.244 98 N C -0.039 175.440 175.510 -0.052 0.000 1.114 98 N CA 0.002 53.005 53.050 -0.078 0.000 0.963 98 N CB 0.144 38.630 38.487 -0.002 0.000 1.276 98 N HN 0.406 8.786 8.380 -0.000 0.000 0.510 99 N N 1.193 119.850 118.700 -0.071 0.000 2.295 99 N HA 0.135 4.876 4.740 0.001 0.000 0.221 99 N C 0.500 175.985 175.510 -0.040 0.000 1.129 99 N CA -0.076 52.946 53.050 -0.047 0.000 0.836 99 N CB 0.588 39.045 38.487 -0.050 0.000 1.040 99 N HN 0.505 8.885 8.380 -0.000 0.000 0.494 100 G N 0.016 108.792 108.800 -0.039 0.000 2.535 100 G HA2 0.177 4.138 3.960 0.001 0.000 0.303 100 G HA3 0.177 4.138 3.960 0.001 0.000 0.303 100 G C 0.891 175.794 174.900 0.004 0.000 1.237 100 G CA -0.281 44.808 45.100 -0.018 0.000 0.986 100 G HN -0.042 8.248 8.290 -0.000 0.000 0.494 101 K N -1.066 119.342 120.400 0.014 0.000 2.356 101 K HA 0.084 4.405 4.320 0.001 0.000 0.195 101 K C 0.977 177.595 176.600 0.031 0.000 1.037 101 K CA 0.166 56.464 56.287 0.018 0.000 1.014 101 K CB -0.249 32.259 32.500 0.015 0.000 0.815 101 K HN 0.537 8.787 8.250 -0.000 0.000 0.507 102 C N -0.011 119.317 119.300 0.046 0.000 2.595 102 C HA 0.574 5.035 4.460 0.001 0.000 0.338 102 C C 0.559 175.603 174.990 0.090 0.000 1.219 102 C CA -0.845 58.209 59.018 0.060 0.000 1.811 102 C CB 1.036 28.812 27.740 0.061 0.000 2.313 102 C HN 0.200 8.430 8.230 -0.000 0.000 0.499 103 T N 2.419 117.024 114.554 0.085 0.000 2.934 103 T HA 0.248 4.599 4.350 0.001 0.000 0.306 103 T C -0.785 174.015 174.700 0.167 0.000 1.042 103 T CA 0.838 63.001 62.100 0.105 0.000 1.145 103 T CB -0.202 68.705 68.868 0.064 0.000 0.982 103 T HN 0.593 8.833 8.240 -0.000 0.000 0.544 104 F N 4.288 124.252 119.950 0.024 0.000 2.426 104 F HA 0.401 4.929 4.527 0.001 0.000 0.348 104 F C -0.019 175.807 175.800 0.043 0.000 1.124 104 F CA -1.221 56.795 58.000 0.027 0.000 1.008 104 F CB 0.850 39.860 39.000 0.018 0.000 1.139 104 F HN 0.387 8.687 8.300 -0.000 0.000 0.452 105 N N 4.760 123.121 118.700 -0.565 0.000 2.479 105 N HA 0.409 5.150 4.740 0.001 0.000 0.285 105 N C -1.265 173.933 175.510 -0.521 0.000 1.075 105 N CA -0.308 52.511 53.050 -0.383 0.000 0.967 105 N CB 2.334 40.683 38.487 -0.229 0.000 1.137 105 N HN 0.310 8.690 8.380 -0.000 0.000 0.472 106 V N 2.623 122.449 119.914 -0.148 0.000 2.378 106 V HA 0.327 4.448 4.120 0.001 0.000 0.288 106 V C -0.067 176.068 176.094 0.068 0.000 1.016 106 V CA -0.848 61.451 62.300 -0.000 0.000 0.840 106 V CB 0.964 32.914 31.823 0.211 0.000 0.994 106 V HN 0.583 8.773 8.190 -0.000 0.000 0.431 107 N N 2.146 120.864 118.700 0.029 0.000 2.456 107 N HA 0.419 5.160 4.740 0.001 0.000 0.296 107 N C -0.228 175.322 175.510 0.066 0.000 1.102 107 N CA -0.734 52.335 53.050 0.032 0.000 0.924 107 N CB 1.283 39.770 38.487 -0.001 0.000 1.186 107 N HN 0.574 8.954 8.380 -0.000 0.000 0.492 108 T N 1.060 115.638 114.554 0.039 0.000 2.866 108 T HA 0.167 4.517 4.350 0.001 0.000 0.293 108 T C 1.386 176.103 174.700 0.027 0.000 1.005 108 T CA 1.244 63.355 62.100 0.018 0.000 1.162 108 T CB 0.081 68.921 68.868 -0.047 0.000 0.968 108 T HN 0.876 9.116 8.240 -0.000 0.000 0.530 109 G N 3.247 112.083 108.800 0.060 0.000 2.175 109 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 109 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 109 G C -0.156 174.867 174.900 0.205 0.000 0.982 109 G CA -0.305 44.835 45.100 0.067 0.000 0.641 109 G HN 0.689 8.979 8.290 -0.000 0.000 0.527 110 D N 0.400 120.916 120.400 0.193 0.000 2.389 110 D HA 0.365 5.006 4.640 0.001 0.000 0.247 110 D C 0.924 177.363 176.300 0.232 0.000 1.128 110 D CA -0.154 53.963 54.000 0.196 0.000 0.884 110 D CB 0.676 41.548 40.800 0.120 0.000 1.194 110 D HN 0.390 8.760 8.370 -0.000 0.000 0.441 111 R N 2.280 122.866 120.500 0.144 0.000 2.401 111 R HA 0.176 4.517 4.340 0.001 0.000 0.299 111 R C 1.056 177.317 176.300 -0.064 0.000 1.064 111 R CA 0.065 56.069 56.100 -0.160 0.000 1.000 111 R CB 0.218 30.418 30.300 -0.166 0.000 0.973 111 R HN 0.590 8.860 8.270 -0.000 0.000 0.438 112 I N 0.065 120.566 120.570 -0.115 0.000 4.592 112 I HA 0.493 4.663 4.170 0.001 0.000 0.329 112 I C 0.030 176.108 176.117 -0.066 0.000 1.309 112 I CA -0.275 61.010 61.300 -0.025 0.000 1.243 112 I CB 0.852 38.863 38.000 0.018 0.000 1.241 112 I HN 0.509 8.719 8.210 -0.000 0.000 0.434 113 A N 1.756 124.504 122.820 -0.122 0.000 2.515 113 A HA 0.638 4.959 4.320 0.001 0.000 0.292 113 A C -1.777 175.727 177.584 -0.134 0.000 1.065 113 A CA -0.652 51.321 52.037 -0.108 0.000 0.641 113 A CB 0.960 19.909 19.000 -0.085 0.000 1.306 113 A HN 0.351 8.501 8.150 -0.000 0.000 0.441 114 Q N 0.159 119.896 119.800 -0.104 0.000 2.365 114 Q HA 0.755 5.095 4.340 0.001 0.000 0.269 114 Q C -1.517 174.429 176.000 -0.090 0.000 1.061 114 Q CA -0.829 54.919 55.803 -0.092 0.000 0.816 114 Q CB 2.217 30.906 28.738 -0.081 0.000 1.325 114 Q HN 0.736 9.006 8.270 -0.000 0.000 0.446 115 L N 3.487 124.663 121.223 -0.078 0.000 2.275 115 L HA 0.517 4.858 4.340 0.001 0.000 0.288 115 L C -1.313 175.448 176.870 -0.181 0.000 1.046 115 L CA -0.392 54.346 54.840 -0.170 0.000 0.805 115 L CB 0.965 42.884 42.059 -0.234 0.000 1.193 115 L HN 0.693 8.923 8.230 -0.000 0.000 0.426 116 I N 5.514 125.927 120.570 -0.262 0.000 2.389 116 I HA 0.206 4.377 4.170 0.001 0.000 0.288 116 I C -1.076 174.853 176.117 -0.313 0.000 0.999 116 I CA -0.709 60.477 61.300 -0.190 0.000 1.129 116 I CB 1.141 39.064 38.000 -0.129 0.000 1.288 116 I HN 0.486 8.696 8.210 -0.000 0.000 0.444 117 Y N 5.253 125.536 120.300 -0.028 0.000 2.600 117 Y HA 0.212 4.763 4.550 0.001 0.000 0.351 117 Y C 0.426 176.268 175.900 -0.095 0.000 1.042 117 Y CA -0.293 57.766 58.100 -0.068 0.000 1.333 117 Y CB 0.159 38.620 38.460 0.002 0.000 1.172 117 Y HN 0.437 8.717 8.280 -0.000 0.000 0.517 118 Q N 4.033 123.757 119.800 -0.127 0.000 2.303 118 Q HA 0.353 4.693 4.340 0.001 0.000 0.257 118 Q C -0.232 175.774 176.000 0.010 0.000 0.941 118 Q CA -0.712 55.016 55.803 -0.126 0.000 0.931 118 Q CB 1.486 30.011 28.738 -0.356 0.000 1.215 118 Q HN 0.599 8.869 8.270 -0.000 0.000 0.437 119 R N 2.846 123.379 120.500 0.054 0.000 2.442 119 R HA 0.355 4.696 4.340 0.001 0.000 0.291 119 R C 0.266 176.622 176.300 0.093 0.000 1.069 119 R CA 0.200 56.347 56.100 0.078 0.000 1.022 119 R CB 0.142 30.474 30.300 0.052 0.000 0.976 119 R HN 0.589 8.858 8.270 -0.000 0.000 0.443 120 I N -1.376 119.248 120.570 0.089 0.000 3.239 120 I HA 0.529 4.700 4.170 0.001 0.000 0.314 120 I C -1.393 174.728 176.117 0.008 0.000 1.126 120 I CA -1.373 59.970 61.300 0.072 0.000 0.973 120 I CB 1.870 39.937 38.000 0.112 0.000 1.252 120 I HN 0.376 8.586 8.210 -0.000 0.000 0.463 121 Y N 1.966 122.184 120.300 -0.137 0.000 2.468 121 Y HA 0.587 5.138 4.550 0.001 0.000 0.342 121 Y C -1.729 174.141 175.900 -0.049 0.000 1.021 121 Y CA -1.588 56.444 58.100 -0.114 0.000 1.079 121 Y CB 1.735 40.177 38.460 -0.030 0.000 1.226 121 Y HN 0.430 8.710 8.280 -0.000 0.000 0.460 122 Y N 5.918 126.110 120.300 -0.181 0.000 2.747 122 Y HA 0.375 4.925 4.550 0.001 0.000 0.362 122 Y C -2.184 173.421 175.900 -0.491 0.000 1.026 122 Y CA -3.251 54.714 58.100 -0.226 0.000 1.135 122 Y CB -0.477 38.012 38.460 0.049 0.000 1.175 122 Y HN 0.415 8.695 8.280 -0.000 0.000 0.643 123 P HA 0.145 4.565 4.420 -0.000 0.000 0.275 123 P C -0.405 176.795 177.300 -0.167 0.000 1.228 123 P CA -0.337 62.443 63.100 -0.534 0.000 0.786 123 P CB 1.546 32.957 31.700 -0.482 0.000 0.927 124 E N 0.929 121.084 120.200 -0.075 0.000 2.360 124 E HA 0.241 4.591 4.350 0.001 0.000 0.269 124 E C -0.307 176.282 176.600 -0.019 0.000 1.022 124 E CA -0.247 56.135 56.400 -0.030 0.000 0.887 124 E CB 0.379 30.078 29.700 -0.002 0.000 0.990 124 E HN 0.341 8.701 8.360 -0.000 0.000 0.426 125 L N 3.231 124.444 121.223 -0.016 0.000 2.295 125 L HA 0.372 4.712 4.340 0.001 0.000 0.285 125 L C -0.025 176.846 176.870 0.001 0.000 1.035 125 L CA -0.545 54.292 54.840 -0.005 0.000 0.806 125 L CB 1.136 43.190 42.059 -0.008 0.000 1.214 125 L HN 0.665 8.895 8.230 -0.000 0.000 0.426 126 E N 1.947 122.152 120.200 0.008 0.000 2.234 126 E HA 0.328 4.679 4.350 0.001 0.000 0.266 126 E C -1.002 175.603 176.600 0.008 0.000 0.877 126 E CA -0.848 55.557 56.400 0.007 0.000 0.758 126 E CB 2.255 31.961 29.700 0.010 0.000 1.170 126 E HN 0.509 8.869 8.360 -0.000 0.000 0.415 127 E N 3.053 123.256 120.200 0.005 0.000 2.344 127 E HA 0.186 4.536 4.350 0.001 0.000 0.270 127 E C -0.287 176.317 176.600 0.006 0.000 1.021 127 E CA -0.552 55.851 56.400 0.005 0.000 0.887 127 E CB 1.003 30.705 29.700 0.003 0.000 0.997 127 E HN 0.485 8.845 8.360 -0.000 0.000 0.429 128 V N 1.374 121.292 119.914 0.007 0.000 3.019 128 V HA 0.247 4.368 4.120 0.001 0.000 0.317 128 V C 0.896 176.993 176.094 0.006 0.000 1.094 128 V CA -0.656 61.648 62.300 0.007 0.000 1.000 128 V CB 1.743 33.571 31.823 0.009 0.000 1.060 128 V HN 0.809 8.999 8.190 -0.000 0.000 0.443 129 Q N 1.176 120.979 119.800 0.005 0.000 2.119 129 Q HA 0.093 4.434 4.340 0.001 0.000 0.201 129 Q C 0.740 176.743 176.000 0.005 0.000 0.972 129 Q CA 1.670 57.476 55.803 0.004 0.000 0.847 129 Q CB 0.196 28.937 28.738 0.004 0.000 0.903 129 Q HN 1.035 9.305 8.270 -0.000 0.000 0.433 130 S N -1.533 114.171 115.700 0.006 0.000 2.596 130 S HA 0.569 5.040 4.470 0.001 0.000 0.270 130 S C -0.821 173.783 174.600 0.007 0.000 1.155 130 S CA -1.059 57.145 58.200 0.006 0.000 0.827 130 S CB 1.106 64.309 63.200 0.005 0.000 1.130 130 S HN 0.100 8.410 8.310 -0.000 0.000 0.467 131 L N 0.000 121.228 121.223 0.008 0.000 2.949 131 L HA 0.000 4.341 4.340 0.001 0.000 0.249 131 L CA 0.000 54.846 54.840 0.009 0.000 0.813 131 L CB 0.000 42.065 42.059 0.010 0.000 0.961 131 L HN 0.000 8.230 8.230 -0.000 0.000 0.502