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 3k5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILATPILIP ENQRPPFPRS VGKVIRSEGT EGAKFRLSGK GVDQDPKGIF DATA SEQUENCE RINEISGDVS VTRPLDREAI ANYQLEVEVT DLSGKIIDGP VRLDISVIDQ DATA SEQUENCE NDNRPMFKEG PYVGHVMEGS PTGTTVMRMT AFDADDPSTD NALLRYNILK DATA SEQUENCE QTPTKPSPNM FYIDPEKGDI VTVVSPVLLD RETMETPKYE LVIEAKDMGG DATA SEQUENCE HDVGLTGTAT ATILIDD 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 I N 4.531 125.119 120.570 0.029 0.000 2.325 2 I HA 0.386 4.557 4.170 0.002 0.000 0.291 2 I C -0.930 175.221 176.117 0.057 0.000 1.019 2 I CA -0.638 60.700 61.300 0.063 0.000 1.302 2 I CB 1.317 39.360 38.000 0.072 0.000 1.401 2 I HN 0.256 8.466 8.210 -0.000 0.000 0.485 3 L N 5.773 127.034 121.223 0.063 0.000 2.276 3 L HA 0.772 5.113 4.340 0.002 0.000 0.286 3 L C 0.079 176.969 176.870 0.034 0.000 1.024 3 L CA -0.444 54.419 54.840 0.039 0.000 0.826 3 L CB 1.095 43.171 42.059 0.029 0.000 1.211 3 L HN 0.580 8.810 8.230 -0.000 0.000 0.422 4 A N 2.034 124.867 122.820 0.022 0.000 2.399 4 A HA 0.601 4.922 4.320 0.002 0.000 0.327 4 A C 0.196 177.775 177.584 -0.008 0.000 1.367 4 A CA -0.408 51.632 52.037 0.005 0.000 0.842 4 A CB 0.759 19.765 19.000 0.009 0.000 1.142 4 A HN 0.694 8.844 8.150 -0.000 0.000 0.495 5 T N 2.099 116.645 114.554 -0.014 0.000 2.909 5 T HA 0.539 4.890 4.350 0.002 0.000 0.289 5 T C -2.483 172.203 174.700 -0.024 0.000 1.005 5 T CA -1.595 60.496 62.100 -0.015 0.000 1.084 5 T CB 0.164 69.025 68.868 -0.012 0.000 0.975 5 T HN 0.326 8.566 8.240 -0.000 0.000 0.509 6 P HA 0.203 4.623 4.420 -0.000 0.000 0.262 6 P C -0.696 176.587 177.300 -0.027 0.000 1.182 6 P CA 0.191 63.278 63.100 -0.022 0.000 0.761 6 P CB 0.123 31.817 31.700 -0.011 0.000 0.795 7 I N 4.055 124.600 120.570 -0.042 0.000 2.336 7 I HA 0.210 4.381 4.170 0.002 0.000 0.292 7 I C -0.293 175.812 176.117 -0.020 0.000 0.991 7 I CA -0.808 60.465 61.300 -0.045 0.000 1.227 7 I CB 1.076 39.020 38.000 -0.093 0.000 1.366 7 I HN 0.067 8.277 8.210 -0.000 0.000 0.466 8 L N 8.033 129.256 121.223 0.000 0.000 2.317 8 L HA 0.573 4.914 4.340 0.002 0.000 0.281 8 L C -0.353 176.541 176.870 0.041 0.000 1.024 8 L CA -0.236 54.619 54.840 0.024 0.000 0.810 8 L CB 1.394 43.465 42.059 0.021 0.000 1.240 8 L HN 0.349 8.579 8.230 -0.000 0.000 0.427 9 I N 3.789 124.401 120.570 0.071 0.000 2.533 9 I HA 0.429 4.600 4.170 0.002 0.000 0.290 9 I C -2.455 173.717 176.117 0.091 0.000 1.056 9 I CA -1.950 59.405 61.300 0.092 0.000 1.057 9 I CB 2.335 40.422 38.000 0.145 0.000 1.240 9 I HN 0.377 8.587 8.210 -0.000 0.000 0.423 10 P HA 0.166 4.586 4.420 -0.000 0.000 0.280 10 P C -0.737 176.611 177.300 0.080 0.000 1.244 10 P CA -0.416 62.724 63.100 0.065 0.000 0.784 10 P CB 0.473 32.202 31.700 0.048 0.000 0.913 11 E N 2.505 122.749 120.200 0.073 0.000 2.416 11 E HA 0.040 4.391 4.350 0.002 0.000 0.254 11 E C -0.096 176.544 176.600 0.067 0.000 1.241 11 E CA -0.652 55.793 56.400 0.074 0.000 0.969 11 E CB -0.343 29.393 29.700 0.060 0.000 0.999 11 E HN 0.251 8.611 8.360 -0.000 0.000 0.481 12 N N 0.622 119.362 118.700 0.066 0.000 2.707 12 N HA -0.227 4.514 4.740 0.002 0.000 0.253 12 N C -0.784 174.779 175.510 0.089 0.000 0.998 12 N CA 1.043 54.135 53.050 0.069 0.000 0.751 12 N CB -1.194 37.320 38.487 0.045 0.000 0.920 12 N HN 0.573 8.953 8.380 -0.000 0.000 0.539 13 Q N -0.083 119.796 119.800 0.133 0.000 2.454 13 Q HA 0.212 4.553 4.340 0.002 0.000 0.247 13 Q C 0.560 176.657 176.000 0.161 0.000 1.028 13 Q CA 0.127 56.014 55.803 0.140 0.000 0.910 13 Q CB 0.910 29.765 28.738 0.195 0.000 1.276 13 Q HN 0.174 8.444 8.270 -0.000 0.000 0.489 14 R N 1.901 122.411 120.500 0.016 0.000 2.474 14 R HA 0.409 4.750 4.340 0.002 0.000 0.295 14 R C -2.152 173.940 176.300 -0.347 0.000 0.980 14 R CA -1.849 54.225 56.100 -0.044 0.000 0.934 14 R CB 0.980 31.252 30.300 -0.046 0.000 1.101 14 R HN 0.525 8.795 8.270 -0.000 0.000 0.469 15 P HA 0.070 4.490 4.420 -0.000 0.000 0.271 15 P C -2.359 174.733 177.300 -0.346 0.000 1.244 15 P CA -0.860 61.924 63.100 -0.526 0.000 0.793 15 P CB -0.356 31.335 31.700 -0.014 0.000 0.984 16 P HA 0.279 4.699 4.420 -0.000 0.000 0.275 16 P C -0.927 176.097 177.300 -0.461 0.000 1.228 16 P CA 0.133 63.085 63.100 -0.246 0.000 0.786 16 P CB 0.385 32.013 31.700 -0.119 0.000 0.927 17 F N 1.430 121.369 119.950 -0.018 0.000 2.497 17 F HA 0.496 5.023 4.527 0.001 0.000 0.331 17 F C -1.451 174.337 175.800 -0.020 0.000 1.060 17 F CA -1.957 56.030 58.000 -0.022 0.000 0.989 17 F CB -0.166 38.814 39.000 -0.034 0.000 1.245 17 F HN 0.207 8.507 8.300 -0.000 0.000 0.486 18 P HA 0.485 4.905 4.420 -0.000 0.000 0.276 18 P C -1.381 175.990 177.300 0.117 0.000 1.252 18 P CA -0.795 62.432 63.100 0.213 0.000 0.802 18 P CB 0.721 32.489 31.700 0.113 0.000 1.035 19 R N 0.012 120.604 120.500 0.153 0.000 2.621 19 R HA 0.524 4.865 4.340 0.002 0.000 0.292 19 R C -0.518 175.825 176.300 0.072 0.000 0.969 19 R CA -0.761 55.371 56.100 0.053 0.000 0.887 19 R CB 1.886 32.185 30.300 -0.002 0.000 1.180 19 R HN 0.378 8.648 8.270 -0.000 0.000 0.450 20 S N 1.285 117.004 115.700 0.032 0.000 2.481 20 S HA 0.118 4.589 4.470 0.002 0.000 0.276 20 S C 0.987 175.604 174.600 0.028 0.000 1.247 20 S CA -0.655 57.560 58.200 0.025 0.000 1.053 20 S CB 0.599 63.799 63.200 0.000 0.000 0.925 20 S HN 0.522 8.832 8.310 -0.000 0.000 0.491 21 V N 2.737 122.672 119.914 0.035 0.000 3.605 21 V HA 0.689 4.810 4.120 0.002 0.000 0.284 21 V C 0.900 176.989 176.094 -0.009 0.000 1.386 21 V CA 0.608 62.926 62.300 0.030 0.000 1.053 21 V CB -0.491 31.374 31.823 0.069 0.000 0.857 21 V HN 0.922 9.112 8.190 -0.000 0.000 0.436 22 G N -0.281 108.502 108.800 -0.029 0.000 2.364 22 G HA2 0.526 4.487 3.960 0.002 0.000 0.286 22 G HA3 0.526 4.487 3.960 0.002 0.000 0.286 22 G C -1.662 173.192 174.900 -0.077 0.000 1.241 22 G CA -0.304 44.764 45.100 -0.053 0.000 0.887 22 G HN 0.291 8.581 8.290 -0.000 0.000 0.484 23 K N -0.720 119.621 120.400 -0.098 0.000 2.592 23 K HA 0.474 4.795 4.320 0.002 0.000 0.259 23 K C -1.906 174.607 176.600 -0.144 0.000 0.937 23 K CA -0.568 55.638 56.287 -0.135 0.000 0.874 23 K CB 2.280 34.722 32.500 -0.097 0.000 1.339 23 K HN 0.470 8.720 8.250 -0.000 0.000 0.425 24 V N 5.736 125.506 119.914 -0.239 0.000 2.347 24 V HA 0.453 4.574 4.120 0.002 0.000 0.280 24 V C 0.051 176.079 176.094 -0.109 0.000 1.021 24 V CA -0.661 61.542 62.300 -0.162 0.000 0.847 24 V CB 1.189 32.925 31.823 -0.145 0.000 0.990 24 V HN 0.594 8.784 8.190 -0.000 0.000 0.444 25 I N 5.877 126.462 120.570 0.025 0.000 2.488 25 I HA 0.497 4.668 4.170 0.002 0.000 0.299 25 I C 1.051 177.274 176.117 0.176 0.000 0.984 25 I CA -0.380 60.978 61.300 0.098 0.000 1.250 25 I CB 1.558 39.586 38.000 0.047 0.000 1.389 25 I HN 0.754 8.964 8.210 -0.000 0.000 0.488 26 R N 3.602 124.227 120.500 0.208 0.000 1.963 26 R HA 0.556 4.897 4.340 0.002 0.000 0.144 26 R C -0.095 176.242 176.300 0.063 0.000 2.032 26 R CA 0.386 56.564 56.100 0.130 0.000 1.626 26 R CB -0.098 30.248 30.300 0.078 0.000 1.334 26 R HN 0.735 9.005 8.270 -0.000 0.000 0.480 27 S N 0.319 116.047 115.700 0.047 0.000 2.996 27 S HA -0.098 4.373 4.470 0.002 0.000 0.849 27 S C -1.045 173.555 174.600 0.001 0.000 0.950 27 S CA 0.071 58.285 58.200 0.023 0.000 1.370 27 S CB -1.300 61.913 63.200 0.022 0.000 0.976 27 S HN 0.733 9.043 8.310 -0.000 0.000 0.237 28 E N 0.158 120.357 120.200 -0.003 0.000 2.937 28 E HA 0.101 4.452 4.350 0.002 0.000 0.152 28 E C 0.249 176.833 176.600 -0.026 0.000 1.769 28 E CA 0.924 57.318 56.400 -0.011 0.000 0.688 28 E CB -1.753 27.942 29.700 -0.009 0.000 1.091 28 E HN 1.991 10.351 8.360 -0.000 0.000 0.362 29 G N 0.665 109.447 108.800 -0.030 0.000 2.596 29 G HA2 0.451 4.412 3.960 0.002 0.000 0.296 29 G HA3 0.451 4.412 3.960 0.002 0.000 0.296 29 G C 0.045 174.921 174.900 -0.041 0.000 1.513 29 G CA -0.198 44.873 45.100 -0.047 0.000 0.851 29 G HN 0.294 8.584 8.290 -0.000 0.000 0.548 30 T N -1.259 113.270 114.554 -0.042 0.000 2.750 30 T HA 0.527 4.878 4.350 0.002 0.000 0.351 30 T C 0.596 175.277 174.700 -0.032 0.000 1.082 30 T CA 0.370 62.451 62.100 -0.031 0.000 1.022 30 T CB 0.553 69.403 68.868 -0.029 0.000 1.249 30 T HN 0.863 9.103 8.240 -0.000 0.000 0.520 31 E N -1.025 119.162 120.200 -0.022 0.000 2.259 31 E HA 0.548 4.899 4.350 0.002 0.000 0.257 31 E C 1.014 177.603 176.600 -0.018 0.000 0.998 31 E CA -0.935 55.456 56.400 -0.016 0.000 0.866 31 E CB 0.686 30.383 29.700 -0.005 0.000 1.220 31 E HN 1.001 9.361 8.360 -0.000 0.000 0.415 32 G N -0.005 108.789 108.800 -0.010 0.000 2.302 32 G HA2 -0.392 3.569 3.960 0.002 0.000 0.263 32 G HA3 -0.392 3.569 3.960 0.002 0.000 0.263 32 G C 0.533 175.421 174.900 -0.021 0.000 0.995 32 G CA 0.280 45.374 45.100 -0.009 0.000 0.622 32 G HN 1.006 9.296 8.290 -0.000 0.000 0.538 33 A N 0.225 123.020 122.820 -0.042 0.000 2.498 33 A HA 0.552 4.873 4.320 0.002 0.000 0.239 33 A C 0.528 178.056 177.584 -0.092 0.000 1.068 33 A CA 1.022 53.011 52.037 -0.080 0.000 0.766 33 A CB 0.221 19.152 19.000 -0.115 0.000 1.003 33 A HN 0.625 8.775 8.150 -0.000 0.000 0.497 34 K N 1.536 121.874 120.400 -0.103 0.000 2.371 34 K HA 0.526 4.847 4.320 0.002 0.000 0.251 34 K C -1.437 175.107 176.600 -0.092 0.000 0.934 34 K CA -0.423 55.837 56.287 -0.044 0.000 0.798 34 K CB 1.805 34.313 32.500 0.012 0.000 1.204 34 K HN 0.505 8.755 8.250 -0.000 0.000 0.427 35 F N 1.672 121.624 119.950 0.004 0.000 2.418 35 F HA 0.273 4.800 4.527 -0.000 0.000 0.341 35 F C 0.777 176.580 175.800 0.005 0.000 1.120 35 F CA 0.073 58.075 58.000 0.003 0.000 1.232 35 F CB 0.840 39.842 39.000 0.002 0.000 1.175 35 F HN 0.375 8.675 8.300 -0.000 0.000 0.569 36 R N 3.618 124.236 120.500 0.196 0.000 2.512 36 R HA 0.510 4.851 4.340 0.002 0.000 0.291 36 R C -2.191 174.169 176.300 0.100 0.000 1.097 36 R CA -0.784 55.385 56.100 0.115 0.000 0.940 36 R CB 1.059 31.397 30.300 0.064 0.000 1.198 36 R HN 0.685 8.955 8.270 -0.000 0.000 0.429 37 L N 2.893 124.166 121.223 0.084 0.000 2.375 37 L HA 0.672 5.013 4.340 0.002 0.000 0.268 37 L C -0.950 175.954 176.870 0.057 0.000 1.058 37 L CA 0.299 55.177 54.840 0.064 0.000 0.803 37 L CB 1.923 44.012 42.059 0.050 0.000 1.212 37 L HN 0.925 9.155 8.230 -0.000 0.000 0.451 38 S N 1.041 116.772 115.700 0.052 0.000 2.588 38 S HA 0.973 5.444 4.470 0.002 0.000 0.269 38 S C -0.485 174.152 174.600 0.062 0.000 1.157 38 S CA -0.321 57.911 58.200 0.054 0.000 0.824 38 S CB 1.242 64.469 63.200 0.044 0.000 1.126 38 S HN 1.402 9.712 8.310 -0.000 0.000 0.464 39 G N 0.716 109.558 108.800 0.069 0.000 2.354 39 G HA2 0.170 4.131 3.960 0.002 0.000 0.582 39 G HA3 0.170 4.131 3.960 0.002 0.000 0.582 39 G C -1.839 173.125 174.900 0.108 0.000 1.316 39 G CA -1.221 43.929 45.100 0.083 0.000 0.995 39 G HN 0.780 9.070 8.290 -0.000 0.000 0.573 40 K N 0.385 120.861 120.400 0.127 0.000 2.416 40 K HA 0.445 4.766 4.320 0.002 0.000 0.283 40 K C 1.294 178.052 176.600 0.263 0.000 1.037 40 K CA 1.291 57.670 56.287 0.154 0.000 0.995 40 K CB 0.900 33.479 32.500 0.131 0.000 0.938 40 K HN 2.074 10.323 8.250 -0.000 0.000 0.475 41 G N 1.012 109.938 108.800 0.210 0.000 2.307 41 G HA2 -0.241 3.720 3.960 0.002 0.000 0.210 41 G HA3 -0.241 3.720 3.960 0.002 0.000 0.210 41 G C 0.589 175.548 174.900 0.099 0.000 1.005 41 G CA 0.110 45.322 45.100 0.188 0.000 0.634 41 G HN 0.406 8.695 8.290 -0.000 0.000 0.496 42 V N 1.271 121.257 119.914 0.120 0.000 3.204 42 V HA 0.297 4.418 4.120 0.002 0.000 0.218 42 V C 1.518 177.641 176.094 0.048 0.000 1.159 42 V CA 2.028 64.378 62.300 0.083 0.000 1.282 42 V CB 0.327 32.210 31.823 0.099 0.000 1.225 42 V HN 0.477 8.667 8.190 -0.000 0.000 0.509 43 D N -0.933 119.498 120.400 0.052 0.000 2.571 43 D HA 0.218 4.859 4.640 0.002 0.000 0.239 43 D C 0.147 176.469 176.300 0.036 0.000 1.267 43 D CA -0.086 53.936 54.000 0.037 0.000 0.823 43 D CB 0.117 40.938 40.800 0.034 0.000 1.056 43 D HN 0.473 8.843 8.370 -0.000 0.000 0.494 44 Q N 0.434 120.262 119.800 0.046 0.000 2.309 44 Q HA 0.237 4.578 4.340 0.002 0.000 0.273 44 Q C -1.346 174.684 176.000 0.050 0.000 1.040 44 Q CA -0.954 54.875 55.803 0.044 0.000 0.834 44 Q CB 2.004 30.772 28.738 0.049 0.000 1.345 44 Q HN 0.018 8.288 8.270 -0.000 0.000 0.414 45 D N 4.432 124.853 120.400 0.036 0.000 2.752 45 D HA -0.035 4.606 4.640 0.002 0.000 0.225 45 D C -2.043 174.292 176.300 0.059 0.000 1.104 45 D CA -0.005 54.016 54.000 0.035 0.000 0.832 45 D CB 0.177 40.991 40.800 0.023 0.000 1.161 45 D HN 0.190 8.560 8.370 -0.000 0.000 0.505 46 P HA 0.100 4.520 4.420 -0.000 0.000 0.274 46 P C -0.200 177.116 177.300 0.027 0.000 1.470 46 P CA -0.423 62.705 63.100 0.047 0.000 1.001 46 P CB 0.437 32.175 31.700 0.064 0.000 1.332 47 K N 1.299 121.704 120.400 0.009 0.000 2.230 47 K HA 0.388 4.709 4.320 0.002 0.000 0.253 47 K C 1.227 177.800 176.600 -0.046 0.000 1.008 47 K CA 0.033 56.318 56.287 -0.003 0.000 0.910 47 K CB -0.110 32.390 32.500 0.001 0.000 0.994 47 K HN 0.580 8.830 8.250 -0.000 0.000 0.495 48 G N 0.729 109.498 108.800 -0.051 0.000 2.176 48 G HA2 -0.267 3.694 3.960 0.002 0.000 0.253 48 G HA3 -0.267 3.694 3.960 0.002 0.000 0.253 48 G C 0.623 175.428 174.900 -0.158 0.000 0.979 48 G CA 0.531 45.582 45.100 -0.081 0.000 0.641 48 G HN 0.772 9.062 8.290 -0.000 0.000 0.530 49 I N -3.116 117.301 120.570 -0.254 0.000 2.731 49 I HA 0.556 4.727 4.170 0.002 0.000 0.260 49 I C 0.861 176.595 176.117 -0.638 0.000 1.138 49 I CA 0.055 61.047 61.300 -0.514 0.000 1.461 49 I CB 0.092 37.658 38.000 -0.723 0.000 1.128 49 I HN 0.010 8.220 8.210 -0.000 0.000 0.438 50 F N 1.857 121.720 119.950 -0.145 0.000 2.480 50 F HA 0.645 5.174 4.527 0.004 0.000 0.329 50 F C 0.423 176.181 175.800 -0.069 0.000 1.091 50 F CA -0.818 57.111 58.000 -0.119 0.000 0.972 50 F CB 1.289 40.199 39.000 -0.151 0.000 1.150 50 F HN -0.216 8.084 8.300 -0.000 0.000 0.467 51 R N 1.840 122.425 120.500 0.142 0.000 2.892 51 R HA 0.763 5.104 4.340 0.002 0.000 0.265 51 R C -1.539 174.794 176.300 0.055 0.000 1.025 51 R CA -1.251 54.894 56.100 0.075 0.000 0.982 51 R CB 2.906 33.233 30.300 0.044 0.000 1.185 51 R HN 0.692 8.962 8.270 -0.000 0.000 0.484 52 I N 0.400 120.990 120.570 0.033 0.000 2.582 52 I HA 0.230 4.402 4.170 0.002 0.000 0.292 52 I C -0.926 175.195 176.117 0.008 0.000 1.066 52 I CA -0.756 60.542 61.300 -0.003 0.000 1.053 52 I CB 2.120 40.119 38.000 -0.003 0.000 1.241 52 I HN 0.585 8.795 8.210 -0.000 0.000 0.421 53 N N 4.564 123.248 118.700 -0.027 0.000 2.475 53 N HA 0.027 4.768 4.740 0.002 0.000 0.267 53 N C 0.995 176.535 175.510 0.051 0.000 1.169 53 N CA -0.096 52.955 53.050 0.000 0.000 0.947 53 N CB 0.770 39.242 38.487 -0.026 0.000 1.061 53 N HN 0.701 9.081 8.380 -0.000 0.000 0.466 54 E N 3.342 123.606 120.200 0.107 0.000 2.347 54 E HA -0.121 4.230 4.350 0.002 0.000 0.196 54 E C 0.896 177.662 176.600 0.277 0.000 1.008 54 E CA 0.801 57.321 56.400 0.200 0.000 0.852 54 E CB 0.022 29.796 29.700 0.124 0.000 0.783 54 E HN 0.636 8.996 8.360 -0.000 0.000 0.505 55 I N 1.554 122.236 120.570 0.186 0.000 2.499 55 I HA -0.148 4.023 4.170 0.002 0.000 0.243 55 I C 2.481 178.733 176.117 0.225 0.000 1.085 55 I CA 1.094 62.507 61.300 0.188 0.000 1.422 55 I CB -0.045 38.013 38.000 0.096 0.000 1.165 55 I HN 0.147 8.357 8.210 -0.000 0.000 0.440 56 S N 0.387 116.133 115.700 0.077 0.000 2.470 56 S HA 0.144 4.615 4.470 0.002 0.000 0.225 56 S C 1.732 176.193 174.600 -0.231 0.000 1.006 56 S CA 0.484 58.678 58.200 -0.010 0.000 0.934 56 S CB 0.221 63.404 63.200 -0.029 0.000 0.778 56 S HN 0.619 8.929 8.310 -0.000 0.000 0.517 57 G N 1.226 109.743 108.800 -0.473 0.000 2.147 57 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 57 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 57 G C -0.333 174.256 174.900 -0.519 0.000 1.005 57 G CA 0.134 44.581 45.100 -1.088 0.000 0.713 57 G HN 0.653 8.943 8.290 -0.000 0.000 0.515 58 D N -0.088 120.148 120.400 -0.273 0.000 2.425 58 D HA 0.421 5.062 4.640 0.002 0.000 0.247 58 D C 0.614 176.837 176.300 -0.129 0.000 1.147 58 D CA 0.081 53.987 54.000 -0.157 0.000 0.879 58 D CB 1.033 41.780 40.800 -0.088 0.000 1.179 58 D HN 0.151 8.521 8.370 -0.000 0.000 0.456 59 V N 3.569 123.422 119.914 -0.102 0.000 2.394 59 V HA 0.483 4.604 4.120 0.002 0.000 0.282 59 V C 0.200 176.298 176.094 0.007 0.000 1.031 59 V CA -0.565 61.700 62.300 -0.059 0.000 0.881 59 V CB 1.164 32.929 31.823 -0.096 0.000 0.982 59 V HN 0.714 8.904 8.190 -0.000 0.000 0.451 60 S N 3.923 119.661 115.700 0.063 0.000 2.599 60 S HA 0.816 5.287 4.470 0.002 0.000 0.294 60 S C -0.878 173.840 174.600 0.196 0.000 1.094 60 S CA -0.760 57.504 58.200 0.107 0.000 0.931 60 S CB 2.055 65.297 63.200 0.070 0.000 1.093 60 S HN 0.691 9.001 8.310 -0.000 0.000 0.488 61 V N 1.605 121.633 119.914 0.190 0.000 2.769 61 V HA 0.690 4.812 4.120 0.002 0.000 0.312 61 V C 0.928 177.032 176.094 0.016 0.000 1.058 61 V CA 0.123 62.462 62.300 0.064 0.000 0.952 61 V CB 2.003 33.871 31.823 0.075 0.000 1.019 61 V HN 1.288 9.478 8.190 -0.000 0.000 0.445 62 T N 2.680 117.110 114.554 -0.206 0.000 3.054 62 T HA 0.379 4.730 4.350 0.002 0.000 0.255 62 T C 0.360 174.672 174.700 -0.647 0.000 1.035 62 T CA 0.041 62.017 62.100 -0.206 0.000 0.941 62 T CB -0.209 68.544 68.868 -0.191 0.000 1.026 62 T HN 0.955 9.195 8.240 -0.000 0.000 0.533 63 R N -0.616 119.228 120.500 -1.093 0.000 2.765 63 R HA 0.376 4.717 4.340 0.002 0.000 0.277 63 R C -3.565 172.109 176.300 -1.044 0.000 1.028 63 R CA -1.591 53.547 56.100 -1.603 0.000 0.860 63 R CB -0.404 29.456 30.300 -0.733 0.000 1.270 63 R HN -0.139 8.131 8.270 -0.000 0.000 0.484 64 P HA 0.113 4.533 4.420 -0.000 0.000 0.266 64 P C -0.445 176.788 177.300 -0.111 0.000 1.195 64 P CA -0.024 63.014 63.100 -0.102 0.000 0.768 64 P CB 0.552 32.266 31.700 0.024 0.000 0.838 65 L N 2.216 123.432 121.223 -0.011 0.000 2.334 65 L HA 0.448 4.789 4.340 0.002 0.000 0.275 65 L C 0.595 177.495 176.870 0.050 0.000 1.036 65 L CA -0.572 54.282 54.840 0.023 0.000 0.807 65 L CB 1.086 43.200 42.059 0.092 0.000 1.231 65 L HN 0.286 8.516 8.230 -0.000 0.000 0.438 66 D N 1.462 121.895 120.400 0.056 0.000 2.414 66 D HA 0.184 4.825 4.640 0.002 0.000 0.232 66 D C 0.777 177.110 176.300 0.056 0.000 1.070 66 D CA -0.460 53.568 54.000 0.046 0.000 0.839 66 D CB 1.402 42.219 40.800 0.027 0.000 1.079 66 D HN 0.396 8.766 8.370 -0.000 0.000 0.521 67 R N 2.615 123.145 120.500 0.050 0.000 2.105 67 R HA -0.127 4.214 4.340 0.002 0.000 0.239 67 R C 0.838 177.151 176.300 0.021 0.000 1.135 67 R CA 1.264 57.389 56.100 0.042 0.000 0.967 67 R CB 0.278 30.598 30.300 0.033 0.000 0.861 67 R HN 0.458 8.728 8.270 -0.000 0.000 0.442 68 E N 0.010 120.222 120.200 0.019 0.000 2.347 68 E HA -0.087 4.264 4.350 0.002 0.000 0.196 68 E C 1.588 178.198 176.600 0.016 0.000 1.008 68 E CA 0.961 57.373 56.400 0.019 0.000 0.852 68 E CB -0.175 29.540 29.700 0.025 0.000 0.783 68 E HN 0.431 8.791 8.360 -0.000 0.000 0.505 69 A N 1.177 124.006 122.820 0.015 0.000 1.861 69 A HA 0.196 4.517 4.320 0.002 0.000 0.212 69 A C 1.251 178.825 177.584 -0.015 0.000 1.199 69 A CA 0.576 52.618 52.037 0.008 0.000 0.613 69 A CB 0.231 19.242 19.000 0.018 0.000 0.846 69 A HN 0.154 8.304 8.150 -0.000 0.000 0.446 70 I N -2.441 118.114 120.570 -0.024 0.000 2.607 70 I HA 0.450 4.621 4.170 0.002 0.000 0.290 70 I C 0.528 176.584 176.117 -0.101 0.000 1.129 70 I CA -0.267 60.959 61.300 -0.122 0.000 1.042 70 I CB 2.362 40.216 38.000 -0.242 0.000 1.242 70 I HN 0.154 8.364 8.210 -0.000 0.000 0.421 71 A N 4.606 127.349 122.820 -0.128 0.000 2.108 71 A HA 0.385 4.706 4.320 0.002 0.000 0.206 71 A C 0.496 178.046 177.584 -0.057 0.000 1.212 71 A CA 0.392 52.398 52.037 -0.051 0.000 0.843 71 A CB 0.251 19.233 19.000 -0.031 0.000 0.902 71 A HN 0.684 8.834 8.150 -0.000 0.000 0.477 72 N N -1.082 117.517 118.700 -0.169 0.000 2.229 72 N HA 0.506 5.248 4.740 0.002 0.000 0.298 72 N C -2.057 173.261 175.510 -0.321 0.000 1.114 72 N CA -0.187 52.790 53.050 -0.123 0.000 0.776 72 N CB 1.465 39.916 38.487 -0.060 0.000 1.501 72 N HN 0.169 8.549 8.380 -0.000 0.000 0.474 73 Y N 0.423 120.741 120.300 0.030 0.000 2.341 73 Y HA 0.274 4.825 4.550 0.001 0.000 0.338 73 Y C 0.310 176.202 175.900 -0.013 0.000 0.965 73 Y CA -0.636 57.483 58.100 0.032 0.000 1.108 73 Y CB 1.709 40.204 38.460 0.059 0.000 1.180 73 Y HN 0.133 8.413 8.280 -0.000 0.000 0.458 74 Q N 5.078 124.949 119.800 0.118 0.000 2.430 74 Q HA 0.442 4.783 4.340 0.002 0.000 0.245 74 Q C -0.963 175.082 176.000 0.074 0.000 1.021 74 Q CA -0.253 55.590 55.803 0.065 0.000 0.867 74 Q CB 1.314 30.073 28.738 0.034 0.000 1.210 74 Q HN 0.660 8.930 8.270 -0.000 0.000 0.487 75 L N 0.883 122.132 121.223 0.044 0.000 2.313 75 L HA 0.573 4.914 4.340 0.002 0.000 0.268 75 L C 0.206 177.088 176.870 0.020 0.000 1.010 75 L CA -0.839 54.019 54.840 0.030 0.000 0.814 75 L CB 1.574 43.621 42.059 -0.020 0.000 1.304 75 L HN 0.389 8.619 8.230 -0.000 0.000 0.441 76 E N 0.889 121.104 120.200 0.026 0.000 2.256 76 E HA 0.444 4.795 4.350 0.002 0.000 0.268 76 E C -1.583 175.038 176.600 0.036 0.000 0.877 76 E CA -0.444 55.972 56.400 0.027 0.000 0.757 76 E CB 3.402 33.119 29.700 0.028 0.000 1.183 76 E HN 0.275 8.635 8.360 -0.000 0.000 0.418 77 V N 2.840 122.780 119.914 0.044 0.000 2.604 77 V HA 0.584 4.705 4.120 0.002 0.000 0.305 77 V C -1.156 174.983 176.094 0.075 0.000 1.043 77 V CA -0.237 62.108 62.300 0.075 0.000 0.888 77 V CB 1.647 33.527 31.823 0.094 0.000 0.995 77 V HN 0.818 9.008 8.190 -0.000 0.000 0.429 78 E N 4.809 125.054 120.200 0.075 0.000 2.366 78 E HA 0.647 4.998 4.350 0.002 0.000 0.278 78 E C -1.938 174.648 176.600 -0.023 0.000 0.923 78 E CA -0.933 55.482 56.400 0.025 0.000 0.761 78 E CB 2.366 32.072 29.700 0.011 0.000 1.231 78 E HN 0.471 8.831 8.360 -0.000 0.000 0.443 79 V N 1.871 121.721 119.914 -0.108 0.000 2.509 79 V HA 0.471 4.592 4.120 0.002 0.000 0.284 79 V C 0.294 176.318 176.094 -0.116 0.000 1.047 79 V CA 0.048 62.226 62.300 -0.202 0.000 0.952 79 V CB 1.174 32.806 31.823 -0.319 0.000 0.988 79 V HN 0.875 9.065 8.190 -0.000 0.000 0.469 80 T N 0.281 114.776 114.554 -0.099 0.000 2.907 80 T HA 0.458 4.809 4.350 0.002 0.000 0.292 80 T C -0.587 174.079 174.700 -0.057 0.000 1.043 80 T CA -0.870 61.195 62.100 -0.059 0.000 1.003 80 T CB 1.902 70.752 68.868 -0.030 0.000 1.084 80 T HN 0.498 8.738 8.240 -0.000 0.000 0.483 81 D N 1.040 121.415 120.400 -0.041 0.000 2.368 81 D HA 0.160 4.801 4.640 0.002 0.000 0.240 81 D C 1.503 177.790 176.300 -0.022 0.000 1.169 81 D CA -0.418 53.562 54.000 -0.032 0.000 0.906 81 D CB 0.949 41.734 40.800 -0.025 0.000 1.187 81 D HN 0.430 8.800 8.370 -0.000 0.000 0.435 82 L N 1.614 122.827 121.223 -0.017 0.000 2.197 82 L HA -0.274 4.067 4.340 0.002 0.000 0.215 82 L C 2.466 179.332 176.870 -0.007 0.000 1.095 82 L CA 1.467 56.301 54.840 -0.010 0.000 0.764 82 L CB -1.297 40.757 42.059 -0.007 0.000 0.897 82 L HN 0.398 8.628 8.230 -0.000 0.000 0.436 83 S N -1.114 114.581 115.700 -0.009 0.000 2.343 83 S HA 0.051 4.522 4.470 0.002 0.000 0.219 83 S C 1.788 176.385 174.600 -0.005 0.000 1.033 83 S CA 1.200 59.396 58.200 -0.006 0.000 1.014 83 S CB -0.649 62.546 63.200 -0.008 0.000 0.915 83 S HN 0.501 8.811 8.310 -0.000 0.000 0.435 84 G N 1.025 109.820 108.800 -0.007 0.000 2.977 84 G HA2 -0.093 3.868 3.960 0.002 0.000 0.211 84 G HA3 -0.093 3.868 3.960 0.002 0.000 0.211 84 G C -0.039 174.856 174.900 -0.007 0.000 0.994 84 G CA -0.090 45.007 45.100 -0.005 0.000 0.795 84 G HN 0.763 9.053 8.290 -0.000 0.000 0.518 85 K N 1.918 122.312 120.400 -0.010 0.000 2.322 85 K HA 0.494 4.815 4.320 0.002 0.000 0.283 85 K C 0.475 177.064 176.600 -0.018 0.000 1.042 85 K CA -0.771 55.510 56.287 -0.011 0.000 0.958 85 K CB 0.532 33.026 32.500 -0.011 0.000 0.984 85 K HN -0.045 8.205 8.250 -0.000 0.000 0.473 86 I N 5.594 126.154 120.570 -0.016 0.000 2.815 86 I HA -0.114 4.057 4.170 0.002 0.000 0.291 86 I C 1.272 177.372 176.117 -0.028 0.000 1.209 86 I CA 0.174 61.461 61.300 -0.023 0.000 1.431 86 I CB -0.085 37.906 38.000 -0.016 0.000 1.351 86 I HN 0.841 9.051 8.210 -0.000 0.000 0.585 87 I N 0.114 120.659 120.570 -0.042 0.000 4.327 87 I HA 0.390 4.561 4.170 0.002 0.000 0.331 87 I C -0.024 176.065 176.117 -0.047 0.000 1.348 87 I CA 0.279 61.553 61.300 -0.043 0.000 1.152 87 I CB 0.891 38.861 38.000 -0.051 0.000 1.151 87 I HN 0.336 8.546 8.210 -0.000 0.000 0.410 88 D N 2.455 122.824 120.400 -0.053 0.000 2.517 88 D HA 0.314 4.955 4.640 0.002 0.000 0.263 88 D C 0.506 176.787 176.300 -0.031 0.000 1.233 88 D CA -0.011 53.960 54.000 -0.049 0.000 0.849 88 D CB 1.500 42.252 40.800 -0.079 0.000 1.261 88 D HN 0.364 8.734 8.370 -0.000 0.000 0.516 89 G N 2.840 111.629 108.800 -0.019 0.000 2.752 89 G HA2 -0.050 3.911 3.960 0.002 0.000 0.226 89 G HA3 -0.050 3.911 3.960 0.002 0.000 0.226 89 G C -2.168 172.731 174.900 -0.002 0.000 1.185 89 G CA -0.584 44.511 45.100 -0.009 0.000 0.854 89 G HN 0.238 8.528 8.290 -0.000 0.000 0.540 90 P HA 0.340 4.760 4.420 -0.000 0.000 0.269 90 P C 0.049 177.359 177.300 0.016 0.000 1.215 90 P CA -0.277 62.831 63.100 0.013 0.000 0.780 90 P CB 1.074 32.783 31.700 0.014 0.000 0.898 91 V N -0.735 119.193 119.914 0.024 0.000 3.130 91 V HA 0.624 4.745 4.120 0.002 0.000 0.310 91 V C -0.330 175.776 176.094 0.020 0.000 1.158 91 V CA -1.418 60.895 62.300 0.022 0.000 1.029 91 V CB 2.039 33.877 31.823 0.026 0.000 1.057 91 V HN 0.409 8.599 8.190 -0.000 0.000 0.436 92 R N 1.391 121.899 120.500 0.014 0.000 2.357 92 R HA 0.635 4.976 4.340 0.002 0.000 0.296 92 R C -1.158 175.143 176.300 0.002 0.000 1.052 92 R CA -0.588 55.518 56.100 0.009 0.000 0.988 92 R CB 1.041 31.346 30.300 0.008 0.000 1.025 92 R HN 0.898 9.168 8.270 -0.000 0.000 0.469 93 L N 5.054 126.272 121.223 -0.009 0.000 2.318 93 L HA 0.342 4.683 4.340 0.002 0.000 0.277 93 L C -1.184 175.662 176.870 -0.041 0.000 1.008 93 L CA -0.696 54.124 54.840 -0.033 0.000 0.846 93 L CB 1.459 43.484 42.059 -0.057 0.000 1.220 93 L HN 0.724 8.954 8.230 -0.000 0.000 0.423 94 D N 6.244 126.625 120.400 -0.031 0.000 2.280 94 D HA 0.368 5.009 4.640 0.002 0.000 0.243 94 D C -0.178 176.101 176.300 -0.036 0.000 1.129 94 D CA 0.159 54.148 54.000 -0.019 0.000 0.848 94 D CB 2.314 43.110 40.800 -0.005 0.000 1.107 94 D HN 0.371 8.741 8.370 -0.000 0.000 0.471 95 I N 1.799 122.356 120.570 -0.022 0.000 2.362 95 I HA 0.121 4.292 4.170 0.002 0.000 0.289 95 I C -0.005 176.164 176.117 0.088 0.000 0.994 95 I CA -0.284 61.000 61.300 -0.027 0.000 1.158 95 I CB 1.331 39.209 38.000 -0.202 0.000 1.315 95 I HN 0.100 8.310 8.210 -0.000 0.000 0.451 96 S N 5.207 120.948 115.700 0.068 0.000 2.537 96 S HA 0.634 5.105 4.470 0.002 0.000 0.301 96 S C -0.479 174.186 174.600 0.109 0.000 1.092 96 S CA -0.764 57.485 58.200 0.081 0.000 1.048 96 S CB 2.184 65.408 63.200 0.041 0.000 1.053 96 S HN 0.277 8.587 8.310 -0.000 0.000 0.501 97 V N 3.236 123.218 119.914 0.113 0.000 2.370 97 V HA 0.343 4.464 4.120 0.002 0.000 0.283 97 V C -0.101 176.035 176.094 0.071 0.000 1.023 97 V CA -0.881 61.490 62.300 0.118 0.000 0.857 97 V CB 0.861 32.782 31.823 0.163 0.000 0.985 97 V HN 0.740 8.930 8.190 -0.000 0.000 0.443 98 I N 3.119 123.726 120.570 0.061 0.000 2.598 98 I HA 0.088 4.260 4.170 0.002 0.000 0.284 98 I C 0.590 176.728 176.117 0.034 0.000 1.140 98 I CA 0.344 61.668 61.300 0.040 0.000 1.420 98 I CB 0.276 38.297 38.000 0.035 0.000 1.387 98 I HN 0.696 8.906 8.210 -0.000 0.000 0.553 99 D N 5.288 125.700 120.400 0.020 0.000 2.414 99 D HA 0.150 4.791 4.640 0.002 0.000 0.242 99 D C -0.284 176.021 176.300 0.007 0.000 1.129 99 D CA 0.290 54.296 54.000 0.010 0.000 0.885 99 D CB 0.711 41.509 40.800 -0.004 0.000 1.198 99 D HN 0.428 8.798 8.370 -0.000 0.000 0.437 100 Q N 1.702 121.505 119.800 0.005 0.000 2.375 100 Q HA 0.333 4.674 4.340 0.002 0.000 0.271 100 Q C -1.105 174.888 176.000 -0.011 0.000 1.074 100 Q CA -0.835 54.969 55.803 0.002 0.000 0.808 100 Q CB 1.314 30.059 28.738 0.012 0.000 1.327 100 Q HN 0.330 8.600 8.270 -0.000 0.000 0.441 101 N N 2.104 120.793 118.700 -0.017 0.000 2.605 101 N HA 0.017 4.758 4.740 0.002 0.000 0.282 101 N C -1.034 174.458 175.510 -0.030 0.000 1.206 101 N CA 0.195 53.226 53.050 -0.032 0.000 1.074 101 N CB 0.208 38.674 38.487 -0.034 0.000 1.434 101 N HN 0.525 8.905 8.380 -0.000 0.000 0.506 102 D N -0.516 119.866 120.400 -0.031 0.000 2.535 102 D HA 0.127 4.768 4.640 0.002 0.000 0.229 102 D C -0.640 175.641 176.300 -0.032 0.000 1.238 102 D CA -0.293 53.693 54.000 -0.023 0.000 0.824 102 D CB -0.250 40.545 40.800 -0.008 0.000 1.045 102 D HN 0.084 8.454 8.370 -0.000 0.000 0.500 103 N N 1.091 119.758 118.700 -0.055 0.000 2.314 103 N HA 0.211 4.952 4.740 0.002 0.000 0.294 103 N C -0.991 174.463 175.510 -0.092 0.000 1.029 103 N CA -0.557 52.452 53.050 -0.069 0.000 0.845 103 N CB 2.707 41.139 38.487 -0.093 0.000 1.321 103 N HN 0.138 8.518 8.380 -0.000 0.000 0.481 104 R N 2.672 123.128 120.500 -0.073 0.000 2.357 104 R HA 0.382 4.723 4.340 0.002 0.000 0.296 104 R C -2.458 173.771 176.300 -0.118 0.000 1.052 104 R CA -1.096 54.955 56.100 -0.082 0.000 0.988 104 R CB 0.452 30.726 30.300 -0.045 0.000 1.025 104 R HN 0.216 8.486 8.270 -0.000 0.000 0.469 105 P HA -0.032 4.388 4.420 -0.000 0.000 0.264 105 P C -0.869 176.328 177.300 -0.172 0.000 1.183 105 P CA 0.663 63.630 63.100 -0.221 0.000 0.763 105 P CB 0.536 32.080 31.700 -0.260 0.000 0.807 106 M N 0.727 120.227 119.600 -0.166 0.000 2.484 106 M HA 0.519 5.000 4.480 0.002 0.000 0.289 106 M C -1.275 174.971 176.300 -0.089 0.000 1.206 106 M CA -0.847 54.413 55.300 -0.066 0.000 0.892 106 M CB 1.870 34.510 32.600 0.066 0.000 1.712 106 M HN -0.107 8.183 8.290 -0.000 0.000 0.462 107 F N 2.090 122.126 119.950 0.145 0.000 2.334 107 F HA 0.411 4.939 4.527 0.002 0.000 0.365 107 F C 0.801 176.743 175.800 0.237 0.000 1.124 107 F CA -0.269 57.858 58.000 0.212 0.000 1.166 107 F CB 0.905 40.005 39.000 0.168 0.000 1.355 107 F HN 0.582 8.882 8.300 -0.000 0.000 0.532 108 K N 2.407 123.005 120.400 0.329 0.000 2.500 108 K HA 0.103 4.424 4.320 0.002 0.000 0.206 108 K C -0.093 176.574 176.600 0.112 0.000 1.034 108 K CA 0.204 56.600 56.287 0.182 0.000 1.179 108 K CB 0.134 32.686 32.500 0.086 0.000 0.884 108 K HN 0.642 8.892 8.250 -0.000 0.000 0.493 109 E N 0.974 121.259 120.200 0.142 0.000 3.105 109 E HA 0.113 4.464 4.350 0.002 0.000 0.219 109 E C 0.137 176.423 176.600 -0.523 0.000 1.064 109 E CA -0.531 55.769 56.400 -0.168 0.000 1.342 109 E CB 0.994 30.583 29.700 -0.186 0.000 1.295 109 E HN 0.187 8.547 8.360 -0.000 0.000 0.438 110 G N 2.424 111.106 108.800 -0.197 0.000 2.441 110 G HA2 0.329 4.290 3.960 0.002 0.000 0.243 110 G HA3 0.329 4.290 3.960 0.002 0.000 0.243 110 G C -2.078 172.701 174.900 -0.202 0.000 1.281 110 G CA -0.604 44.391 45.100 -0.175 0.000 0.854 110 G HN 0.069 8.359 8.290 -0.000 0.000 0.560 111 P HA 0.468 4.888 4.420 -0.000 0.000 0.287 111 P C -1.476 175.652 177.300 -0.286 0.000 1.292 111 P CA -0.932 62.072 63.100 -0.159 0.000 0.879 111 P CB 1.063 32.732 31.700 -0.053 0.000 1.214 112 Y N -0.449 119.818 120.300 -0.056 0.000 2.402 112 Y HA 0.493 5.044 4.550 0.002 0.000 0.332 112 Y C -0.144 175.706 175.900 -0.084 0.000 0.960 112 Y CA -0.568 57.488 58.100 -0.073 0.000 1.228 112 Y CB 1.289 39.676 38.460 -0.120 0.000 1.120 112 Y HN -0.069 8.211 8.280 -0.000 0.000 0.491 113 V N 2.557 122.496 119.914 0.041 0.000 2.735 113 V HA 0.923 5.044 4.120 0.002 0.000 0.310 113 V C 0.166 176.256 176.094 -0.007 0.000 1.061 113 V CA -0.729 61.562 62.300 -0.016 0.000 0.913 113 V CB 1.854 33.656 31.823 -0.036 0.000 1.005 113 V HN 0.858 9.048 8.190 -0.000 0.000 0.428 114 G N 1.481 110.231 108.800 -0.084 0.000 3.015 114 G HA2 0.758 4.719 3.960 0.002 0.000 0.281 114 G HA3 0.758 4.719 3.960 0.002 0.000 0.281 114 G C -1.488 173.310 174.900 -0.170 0.000 1.386 114 G CA -0.511 44.580 45.100 -0.014 0.000 0.959 114 G HN 0.665 8.955 8.290 -0.000 0.000 0.522 115 H N -1.754 117.330 119.070 0.024 0.000 2.851 115 H HA 0.652 5.209 4.556 0.002 0.000 0.372 115 H C -1.539 173.831 175.328 0.070 0.000 1.158 115 H CA -0.531 55.545 56.048 0.047 0.000 1.159 115 H CB 2.666 32.450 29.762 0.036 0.000 1.757 115 H HN 0.448 8.728 8.280 -0.000 0.000 0.546 116 V N 3.609 123.643 119.914 0.200 0.000 2.777 116 V HA 0.213 4.334 4.120 0.002 0.000 0.306 116 V C -0.761 175.422 176.094 0.148 0.000 1.112 116 V CA -0.704 61.700 62.300 0.174 0.000 0.917 116 V CB 2.140 34.090 31.823 0.212 0.000 1.018 116 V HN 0.692 8.882 8.190 -0.000 0.000 0.426 117 M N 5.572 125.239 119.600 0.111 0.000 2.239 117 M HA 0.306 4.787 4.480 0.002 0.000 0.348 117 M C 0.466 176.811 176.300 0.075 0.000 1.239 117 M CA 0.363 55.714 55.300 0.085 0.000 1.114 117 M CB 0.593 33.229 32.600 0.061 0.000 1.641 117 M HN 0.802 9.092 8.290 -0.000 0.000 0.453 118 E N 3.690 123.931 120.200 0.069 0.000 2.480 118 E HA 0.346 4.697 4.350 0.002 0.000 0.258 118 E C 0.443 177.066 176.600 0.039 0.000 0.984 118 E CA 0.323 56.758 56.400 0.059 0.000 0.930 118 E CB -0.268 29.464 29.700 0.053 0.000 0.936 118 E HN 1.056 9.416 8.360 -0.000 0.000 0.466 119 G N 2.836 111.653 108.800 0.029 0.000 2.401 119 G HA2 -0.227 3.734 3.960 0.002 0.000 0.283 119 G HA3 -0.227 3.734 3.960 0.002 0.000 0.283 119 G C -0.242 174.665 174.900 0.012 0.000 1.117 119 G CA 0.083 45.191 45.100 0.014 0.000 1.051 119 G HN 0.524 8.814 8.290 -0.000 0.000 0.510 120 S N 1.058 116.762 115.700 0.008 0.000 2.690 120 S HA 0.817 5.288 4.470 0.002 0.000 0.291 120 S C -1.775 172.819 174.600 -0.009 0.000 1.138 120 S CA -0.989 57.216 58.200 0.008 0.000 1.013 120 S CB 2.169 65.383 63.200 0.024 0.000 1.053 120 S HN 0.466 8.776 8.310 -0.000 0.000 0.539 121 P HA 0.225 4.645 4.420 -0.000 0.000 0.281 121 P C -0.979 176.311 177.300 -0.016 0.000 1.264 121 P CA -0.475 62.619 63.100 -0.011 0.000 0.824 121 P CB 0.142 31.841 31.700 -0.002 0.000 1.092 122 T N 1.130 115.669 114.554 -0.025 0.000 2.758 122 T HA 0.338 4.689 4.350 0.002 0.000 0.281 122 T C 1.290 175.989 174.700 -0.002 0.000 0.963 122 T CA 1.517 63.602 62.100 -0.025 0.000 1.201 122 T CB -0.766 68.082 68.868 -0.034 0.000 0.906 122 T HN 0.809 9.049 8.240 -0.000 0.000 0.528 123 G N 3.045 111.855 108.800 0.017 0.000 2.421 123 G HA2 -0.193 3.768 3.960 0.002 0.000 0.188 123 G HA3 -0.193 3.768 3.960 0.002 0.000 0.188 123 G C 0.329 175.258 174.900 0.049 0.000 1.001 123 G CA -0.448 44.674 45.100 0.037 0.000 0.693 123 G HN 0.707 8.997 8.290 -0.000 0.000 0.479 124 T N 3.401 117.983 114.554 0.047 0.000 2.708 124 T HA 0.375 4.726 4.350 0.002 0.000 0.271 124 T C 0.703 175.450 174.700 0.079 0.000 0.985 124 T CA 1.061 63.195 62.100 0.058 0.000 1.229 124 T CB 0.534 69.438 68.868 0.059 0.000 0.934 124 T HN 0.280 8.520 8.240 -0.000 0.000 0.522 125 T N 4.136 118.728 114.554 0.063 0.000 2.829 125 T HA 0.086 4.437 4.350 0.002 0.000 0.293 125 T C 1.514 176.253 174.700 0.065 0.000 0.970 125 T CA -0.404 61.731 62.100 0.059 0.000 1.168 125 T CB 0.630 69.521 68.868 0.038 0.000 0.911 125 T HN 0.389 8.629 8.240 -0.000 0.000 0.535 126 V N 4.152 124.107 119.914 0.069 0.000 2.672 126 V HA 0.305 4.426 4.120 0.002 0.000 0.242 126 V C 0.563 176.674 176.094 0.029 0.000 1.059 126 V CA 0.895 63.235 62.300 0.067 0.000 1.081 126 V CB -0.252 31.614 31.823 0.073 0.000 0.752 126 V HN 0.952 9.142 8.190 -0.000 0.000 0.472 127 M N -0.870 118.728 119.600 -0.003 0.000 2.918 127 M HA 0.446 4.927 4.480 0.002 0.000 0.272 127 M C -1.347 174.927 176.300 -0.044 0.000 1.082 127 M CA -0.806 54.487 55.300 -0.011 0.000 0.799 127 M CB 2.094 34.688 32.600 -0.011 0.000 1.659 127 M HN -0.002 8.288 8.290 -0.000 0.000 0.533 128 R N 2.063 122.543 120.500 -0.033 0.000 2.637 128 R HA 0.880 5.221 4.340 0.002 0.000 0.291 128 R C -1.913 174.354 176.300 -0.056 0.000 0.963 128 R CA -0.652 55.402 56.100 -0.076 0.000 0.901 128 R CB 2.147 32.411 30.300 -0.060 0.000 1.160 128 R HN 0.982 9.252 8.270 -0.000 0.000 0.457 129 M N 3.436 122.945 119.600 -0.152 0.000 2.197 129 M HA 0.272 4.753 4.480 0.002 0.000 0.301 129 M C -1.085 175.191 176.300 -0.039 0.000 0.987 129 M CA -0.760 54.488 55.300 -0.087 0.000 0.921 129 M CB 2.574 34.956 32.600 -0.362 0.000 1.569 129 M HN 0.747 9.037 8.290 -0.000 0.000 0.431 130 T N 0.365 115.034 114.554 0.192 0.000 2.824 130 T HA 0.845 5.196 4.350 0.002 0.000 0.282 130 T C -0.322 174.525 174.700 0.245 0.000 0.993 130 T CA -0.891 61.329 62.100 0.200 0.000 0.967 130 T CB 1.831 70.770 68.868 0.117 0.000 0.960 130 T HN 0.680 8.920 8.240 -0.000 0.000 0.441 131 A N 2.839 125.668 122.820 0.015 0.000 2.293 131 A HA 0.754 5.075 4.320 0.002 0.000 0.302 131 A C -0.622 176.909 177.584 -0.089 0.000 1.119 131 A CA -0.807 50.951 52.037 -0.465 0.000 0.823 131 A CB 0.495 18.811 19.000 -1.141 0.000 1.097 131 A HN 0.883 9.033 8.150 -0.000 0.000 0.491 132 F N 1.194 121.034 119.950 -0.183 0.000 2.399 132 F HA 0.579 5.107 4.527 0.002 0.000 0.328 132 F C -0.373 175.358 175.800 -0.115 0.000 1.084 132 F CA -0.755 57.188 58.000 -0.096 0.000 1.053 132 F CB 1.345 40.319 39.000 -0.043 0.000 1.209 132 F HN 0.512 8.812 8.300 -0.000 0.000 0.502 133 D N 3.633 123.288 120.400 -1.242 0.000 2.736 133 D HA 0.320 4.961 4.640 0.002 0.000 0.243 133 D C 0.158 175.775 176.300 -1.138 0.000 1.304 133 D CA -0.185 53.245 54.000 -0.949 0.000 0.934 133 D CB 2.151 42.665 40.800 -0.476 0.000 1.382 133 D HN 0.766 9.136 8.370 -0.000 0.000 0.571 134 A N 3.660 125.988 122.820 -0.820 0.000 2.178 134 A HA -0.074 4.247 4.320 0.002 0.000 0.218 134 A C 0.817 178.275 177.584 -0.210 0.000 1.157 134 A CA 0.937 52.738 52.037 -0.394 0.000 0.689 134 A CB -0.036 18.916 19.000 -0.081 0.000 0.787 134 A HN 0.520 8.670 8.150 -0.000 0.000 0.465 135 D N -0.148 120.115 120.400 -0.228 0.000 2.425 135 D HA 0.236 4.877 4.640 0.002 0.000 0.274 135 D C -0.218 176.019 176.300 -0.105 0.000 1.242 135 D CA -0.394 53.529 54.000 -0.129 0.000 1.060 135 D CB 0.111 40.842 40.800 -0.116 0.000 1.112 135 D HN 0.129 8.499 8.370 -0.000 0.000 0.561 136 D N -0.451 119.908 120.400 -0.069 0.000 2.347 136 D HA 0.173 4.814 4.640 0.002 0.000 0.235 136 D C -1.966 174.304 176.300 -0.049 0.000 1.149 136 D CA -2.009 51.964 54.000 -0.044 0.000 0.850 136 D CB 1.447 42.233 40.800 -0.024 0.000 1.061 136 D HN -0.128 8.242 8.370 -0.000 0.000 0.487 137 P HA -0.072 4.348 4.420 -0.000 0.000 0.230 137 P C 1.152 178.437 177.300 -0.026 0.000 1.158 137 P CA 0.613 63.689 63.100 -0.040 0.000 0.769 137 P CB 0.136 31.823 31.700 -0.022 0.000 0.807 138 S N -1.917 113.772 115.700 -0.018 0.000 2.489 138 S HA -0.014 4.457 4.470 0.002 0.000 0.228 138 S C 1.114 175.706 174.600 -0.012 0.000 0.995 138 S CA 0.756 58.950 58.200 -0.010 0.000 0.934 138 S CB -1.419 61.779 63.200 -0.004 0.000 0.771 138 S HN 0.267 8.577 8.310 -0.000 0.000 0.522 139 T N -1.037 113.505 114.554 -0.020 0.000 2.864 139 T HA 0.476 4.827 4.350 0.002 0.000 0.276 139 T C -0.024 174.659 174.700 -0.030 0.000 1.006 139 T CA -0.427 61.661 62.100 -0.019 0.000 0.970 139 T CB 0.452 69.309 68.868 -0.019 0.000 1.420 139 T HN -0.086 8.154 8.240 -0.000 0.000 0.601 140 D N 0.026 120.409 120.400 -0.028 0.000 2.349 140 D HA 0.099 4.740 4.640 0.002 0.000 0.215 140 D C 1.521 177.784 176.300 -0.063 0.000 1.016 140 D CA 0.196 54.171 54.000 -0.042 0.000 0.870 140 D CB -0.220 40.570 40.800 -0.017 0.000 0.917 140 D HN 0.364 8.734 8.370 -0.000 0.000 0.524 141 N N 0.933 119.598 118.700 -0.058 0.000 2.188 141 N HA -0.051 4.690 4.740 0.002 0.000 0.184 141 N C 0.943 176.388 175.510 -0.108 0.000 1.018 141 N CA 0.634 53.641 53.050 -0.071 0.000 0.858 141 N CB 0.019 38.472 38.487 -0.057 0.000 0.989 141 N HN 0.127 8.507 8.380 -0.000 0.000 0.426 142 A N -0.057 122.695 122.820 -0.114 0.000 2.517 142 A HA 0.676 4.997 4.320 0.002 0.000 0.280 142 A C -0.309 177.204 177.584 -0.119 0.000 1.353 142 A CA -0.411 51.539 52.037 -0.145 0.000 0.907 142 A CB 0.328 19.234 19.000 -0.157 0.000 1.495 142 A HN 0.251 8.401 8.150 -0.000 0.000 0.506 143 L N -1.448 119.705 121.223 -0.116 0.000 2.238 143 L HA -0.062 4.279 4.340 0.002 0.000 0.705 143 L C -1.486 175.290 176.870 -0.156 0.000 1.112 143 L CA 0.226 55.003 54.840 -0.106 0.000 1.413 143 L CB -1.922 40.084 42.059 -0.089 0.000 2.179 143 L HN 0.537 8.767 8.230 -0.000 0.000 0.982 144 L N 4.149 125.266 121.223 -0.177 0.000 2.344 144 L HA 0.765 5.106 4.340 0.002 0.000 0.272 144 L C 0.655 177.328 176.870 -0.330 0.000 1.035 144 L CA -0.962 53.695 54.840 -0.305 0.000 0.807 144 L CB 1.493 43.307 42.059 -0.408 0.000 1.237 144 L HN 0.419 8.649 8.230 -0.000 0.000 0.442 145 R N 1.140 121.389 120.500 -0.418 0.000 2.750 145 R HA 0.531 4.872 4.340 0.002 0.000 0.281 145 R C -1.401 174.616 176.300 -0.471 0.000 0.972 145 R CA -0.868 55.043 56.100 -0.314 0.000 0.912 145 R CB 2.144 32.342 30.300 -0.170 0.000 1.187 145 R HN 0.384 8.654 8.270 -0.000 0.000 0.464 146 Y N 0.313 120.584 120.300 -0.049 0.000 2.457 146 Y HA 0.430 4.981 4.550 0.002 0.000 0.333 146 Y C 0.482 176.341 175.900 -0.068 0.000 1.119 146 Y CA -0.558 57.518 58.100 -0.040 0.000 1.143 146 Y CB 1.788 40.222 38.460 -0.044 0.000 1.230 146 Y HN 0.475 8.755 8.280 -0.000 0.000 0.469 147 N N 1.029 119.789 118.700 0.100 0.000 2.367 147 N HA 0.398 5.139 4.740 0.002 0.000 0.278 147 N C -1.748 173.770 175.510 0.014 0.000 1.117 147 N CA -0.564 52.502 53.050 0.025 0.000 0.867 147 N CB 1.546 40.043 38.487 0.016 0.000 1.649 147 N HN 0.550 8.930 8.380 -0.000 0.000 0.479 148 I N 3.903 124.468 120.570 -0.010 0.000 2.352 148 I HA 0.148 4.319 4.170 0.002 0.000 0.290 148 I C 1.226 177.350 176.117 0.012 0.000 1.036 148 I CA -0.305 60.990 61.300 -0.009 0.000 1.336 148 I CB 0.857 38.860 38.000 0.004 0.000 1.407 148 I HN 0.488 8.698 8.210 -0.000 0.000 0.497 149 L N 4.968 126.192 121.223 0.003 0.000 2.200 149 L HA 0.198 4.539 4.340 0.002 0.000 0.200 149 L C 0.947 177.827 176.870 0.017 0.000 1.072 149 L CA 0.972 55.819 54.840 0.012 0.000 0.787 149 L CB 0.003 42.066 42.059 0.007 0.000 0.957 149 L HN 0.550 8.780 8.230 -0.000 0.000 0.459 150 K N -0.165 120.242 120.400 0.012 0.000 2.533 150 K HA 0.361 4.682 4.320 0.002 0.000 0.272 150 K C -1.672 174.947 176.600 0.032 0.000 0.985 150 K CA -0.409 55.893 56.287 0.024 0.000 0.876 150 K CB 2.600 35.112 32.500 0.020 0.000 1.452 150 K HN -0.106 8.144 8.250 -0.000 0.000 0.439 151 Q N 1.674 121.508 119.800 0.057 0.000 2.271 151 Q HA 0.416 4.757 4.340 0.002 0.000 0.268 151 Q C -1.631 174.443 176.000 0.123 0.000 1.021 151 Q CA -0.386 55.474 55.803 0.095 0.000 0.802 151 Q CB 1.916 30.725 28.738 0.118 0.000 1.282 151 Q HN 0.534 8.804 8.270 -0.000 0.000 0.431 152 T N 5.613 120.250 114.554 0.138 0.000 2.861 152 T HA 0.567 4.918 4.350 0.002 0.000 0.287 152 T C -2.555 172.239 174.700 0.157 0.000 1.003 152 T CA -1.117 61.056 62.100 0.123 0.000 0.977 152 T CB 1.824 70.726 68.868 0.058 0.000 0.996 152 T HN 0.494 8.734 8.240 -0.000 0.000 0.448 153 P HA 0.262 4.682 4.420 -0.000 0.000 0.307 153 P C 0.417 177.845 177.300 0.212 0.000 1.306 153 P CA -0.224 62.934 63.100 0.098 0.000 0.742 153 P CB 0.492 32.191 31.700 -0.002 0.000 1.349 154 T N -5.333 109.308 114.554 0.146 0.000 3.085 154 T HA 0.286 4.637 4.350 0.002 0.000 0.264 154 T C 0.460 175.239 174.700 0.131 0.000 1.019 154 T CA -0.077 62.105 62.100 0.138 0.000 0.910 154 T CB -0.082 68.834 68.868 0.080 0.000 1.059 154 T HN 0.147 8.387 8.240 -0.000 0.000 0.542 155 K N 2.058 122.546 120.400 0.148 0.000 2.206 155 K HA 0.465 4.786 4.320 0.002 0.000 0.264 155 K C -2.020 174.698 176.600 0.197 0.000 0.967 155 K CA -2.386 53.972 56.287 0.119 0.000 0.844 155 K CB 1.881 34.418 32.500 0.062 0.000 1.099 155 K HN -0.175 8.075 8.250 -0.000 0.000 0.441 156 P HA -0.079 4.341 4.420 -0.000 0.000 0.214 156 P C -0.167 177.159 177.300 0.043 0.000 1.162 156 P CA 0.547 63.685 63.100 0.063 0.000 0.871 156 P CB 0.333 32.054 31.700 0.034 0.000 0.783 157 S N -1.160 114.552 115.700 0.021 0.000 2.549 157 S HA 0.361 4.832 4.470 0.002 0.000 0.297 157 S C -1.795 172.813 174.600 0.013 0.000 1.115 157 S CA -2.252 55.947 58.200 -0.002 0.000 1.059 157 S CB 0.727 63.900 63.200 -0.044 0.000 1.046 157 S HN -0.140 8.170 8.310 -0.000 0.000 0.506 158 P HA -0.054 4.366 4.420 -0.000 0.000 0.220 158 P C -0.677 176.637 177.300 0.025 0.000 1.148 158 P CA 0.984 64.105 63.100 0.036 0.000 0.803 158 P CB -0.435 31.282 31.700 0.030 0.000 0.782 159 N N -0.697 118.001 118.700 -0.004 0.000 2.682 159 N HA 0.273 5.014 4.740 0.002 0.000 0.252 159 N C 0.667 176.124 175.510 -0.088 0.000 1.081 159 N CA -0.466 52.579 53.050 -0.008 0.000 0.844 159 N CB 0.915 39.421 38.487 0.032 0.000 1.167 159 N HN -0.238 8.142 8.380 -0.000 0.000 0.523 160 M N 0.319 119.797 119.600 -0.202 0.000 2.514 160 M HA 0.233 4.714 4.480 0.002 0.000 0.258 160 M C -0.583 175.294 176.300 -0.705 0.000 1.119 160 M CA 0.649 55.642 55.300 -0.511 0.000 1.111 160 M CB -0.481 31.605 32.600 -0.856 0.000 1.390 160 M HN 0.387 8.677 8.290 -0.000 0.000 0.475 161 F N -1.392 118.505 119.950 -0.088 0.000 2.611 161 F HA 0.513 5.041 4.527 0.002 0.000 0.324 161 F C -0.558 175.289 175.800 0.078 0.000 1.061 161 F CA -1.235 56.748 58.000 -0.028 0.000 0.954 161 F CB 1.256 40.212 39.000 -0.073 0.000 1.301 161 F HN -0.160 8.140 8.300 -0.000 0.000 0.482 162 Y N 1.689 122.082 120.300 0.155 0.000 2.492 162 Y HA 0.693 5.244 4.550 0.002 0.000 0.346 162 Y C -1.705 174.241 175.900 0.076 0.000 0.997 162 Y CA -1.661 56.489 58.100 0.082 0.000 1.025 162 Y CB 1.652 40.138 38.460 0.043 0.000 1.263 162 Y HN 0.586 8.866 8.280 -0.000 0.000 0.454 163 I N 4.760 124.950 120.570 -0.633 0.000 2.433 163 I HA 0.309 4.480 4.170 0.002 0.000 0.292 163 I C -1.010 174.683 176.117 -0.706 0.000 1.001 163 I CA -0.677 60.334 61.300 -0.483 0.000 1.119 163 I CB 1.163 39.014 38.000 -0.248 0.000 1.289 163 I HN 0.777 8.987 8.210 -0.000 0.000 0.438 164 D N 8.993 129.176 120.400 -0.361 0.000 2.401 164 D HA 0.159 4.800 4.640 0.002 0.000 0.254 164 D C -1.724 174.534 176.300 -0.069 0.000 1.192 164 D CA -1.249 52.641 54.000 -0.183 0.000 0.885 164 D CB 1.363 42.143 40.800 -0.034 0.000 1.147 164 D HN 0.274 8.644 8.370 -0.000 0.000 0.478 165 P HA -0.207 4.213 4.420 -0.000 0.000 0.215 165 P C 0.648 178.062 177.300 0.190 0.000 1.163 165 P CA 1.529 64.681 63.100 0.086 0.000 0.894 165 P CB 0.217 31.955 31.700 0.064 0.000 0.791 166 E N -0.689 119.587 120.200 0.128 0.000 2.033 166 E HA -0.076 4.275 4.350 0.002 0.000 0.189 166 E C 1.953 178.648 176.600 0.158 0.000 0.979 166 E CA 0.925 57.407 56.400 0.137 0.000 0.802 166 E CB -0.251 29.493 29.700 0.074 0.000 0.763 166 E HN 0.251 8.611 8.360 -0.000 0.000 0.449 167 K N -0.660 119.771 120.400 0.053 0.000 2.305 167 K HA 0.053 4.374 4.320 0.002 0.000 0.199 167 K C 1.021 177.514 176.600 -0.178 0.000 1.047 167 K CA 0.612 56.886 56.287 -0.022 0.000 0.976 167 K CB 0.575 33.067 32.500 -0.013 0.000 0.765 167 K HN 0.286 8.536 8.250 -0.000 0.000 0.474 168 G N 2.374 110.973 108.800 -0.335 0.000 2.141 168 G HA2 -0.181 3.780 3.960 0.002 0.000 0.242 168 G HA3 -0.181 3.780 3.960 0.002 0.000 0.242 168 G C -0.622 174.061 174.900 -0.361 0.000 0.982 168 G CA -0.045 44.632 45.100 -0.704 0.000 0.662 168 G HN 0.233 8.523 8.290 -0.000 0.000 0.527 169 D N 0.348 120.627 120.400 -0.202 0.000 2.312 169 D HA 0.405 5.046 4.640 0.002 0.000 0.252 169 D C 0.857 177.093 176.300 -0.107 0.000 1.150 169 D CA 0.085 54.014 54.000 -0.118 0.000 0.870 169 D CB 1.081 41.852 40.800 -0.049 0.000 1.153 169 D HN 0.293 8.663 8.370 -0.000 0.000 0.457 170 I N 2.816 123.333 120.570 -0.087 0.000 2.297 170 I HA 0.109 4.280 4.170 0.002 0.000 0.291 170 I C 0.446 176.600 176.117 0.063 0.000 1.033 170 I CA -0.765 60.502 61.300 -0.054 0.000 1.253 170 I CB 1.116 39.026 38.000 -0.150 0.000 1.396 170 I HN 0.073 8.283 8.210 -0.000 0.000 0.476 171 V N 2.965 122.969 119.914 0.150 0.000 2.769 171 V HA 0.634 4.755 4.120 0.002 0.000 0.312 171 V C 0.301 176.560 176.094 0.275 0.000 1.058 171 V CA -0.522 61.893 62.300 0.192 0.000 0.952 171 V CB 1.730 33.646 31.823 0.155 0.000 1.019 171 V HN 0.771 8.961 8.190 -0.000 0.000 0.445 172 T N 1.093 115.747 114.554 0.167 0.000 2.884 172 T HA 0.494 4.845 4.350 0.002 0.000 0.298 172 T C 0.384 175.028 174.700 -0.092 0.000 0.998 172 T CA 0.167 62.232 62.100 -0.058 0.000 1.124 172 T CB 1.094 69.913 68.868 -0.082 0.000 0.931 172 T HN 1.931 10.171 8.240 -0.000 0.000 0.531 173 V N -0.067 119.721 119.914 -0.209 0.000 2.778 173 V HA 0.526 4.647 4.120 0.002 0.000 0.356 173 V C -0.196 175.793 176.094 -0.174 0.000 1.283 173 V CA -0.703 61.514 62.300 -0.138 0.000 1.247 173 V CB -0.235 31.538 31.823 -0.083 0.000 1.408 173 V HN 0.920 9.110 8.190 -0.000 0.000 0.620 174 V N -2.388 117.405 119.914 -0.201 0.000 2.629 174 V HA 0.699 4.820 4.120 0.002 0.000 0.263 174 V C 0.192 176.219 176.094 -0.112 0.000 0.959 174 V CA 0.052 62.253 62.300 -0.165 0.000 0.869 174 V CB -0.195 31.497 31.823 -0.220 0.000 1.060 174 V HN 0.630 8.820 8.190 -0.000 0.000 0.474 175 S N 4.594 120.249 115.700 -0.075 0.000 3.576 175 S HA -0.100 4.371 4.470 0.002 0.000 0.825 175 S C -1.764 172.814 174.600 -0.036 0.000 1.712 175 S CA 1.199 59.371 58.200 -0.047 0.000 1.455 175 S CB 0.200 63.377 63.200 -0.040 0.000 0.308 175 S HN 0.828 9.138 8.310 -0.000 0.000 0.672 176 P HA 0.230 4.650 4.420 -0.000 0.000 0.253 176 P C 0.253 177.549 177.300 -0.007 0.000 1.508 176 P CA 0.037 63.131 63.100 -0.010 0.000 0.883 176 P CB 0.063 31.759 31.700 -0.006 0.000 1.519 177 V N -1.922 117.985 119.914 -0.012 0.000 4.771 177 V HA 0.083 4.204 4.120 0.002 0.000 0.148 177 V C 0.756 176.846 176.094 -0.006 0.000 1.138 177 V CA -0.088 62.207 62.300 -0.007 0.000 1.282 177 V CB -0.663 31.153 31.823 -0.011 0.000 1.742 177 V HN -0.245 7.945 8.190 -0.000 0.000 0.563 178 L N 3.181 124.395 121.223 -0.016 0.000 2.858 178 L HA 0.293 4.634 4.340 0.002 0.000 0.243 178 L C -0.094 176.759 176.870 -0.028 0.000 1.416 178 L CA 1.090 55.920 54.840 -0.016 0.000 1.182 178 L CB -0.868 41.174 42.059 -0.030 0.000 1.564 178 L HN 0.397 8.627 8.230 -0.000 0.000 0.436 179 L N -0.522 120.698 121.223 -0.005 0.000 2.512 179 L HA 0.443 4.784 4.340 0.002 0.000 0.291 179 L C -1.119 175.777 176.870 0.042 0.000 1.360 179 L CA 0.097 54.938 54.840 0.000 0.000 0.655 179 L CB 0.091 42.114 42.059 -0.059 0.000 0.968 179 L HN 0.093 8.323 8.230 -0.000 0.000 0.517 180 D N 0.047 120.481 120.400 0.058 0.000 2.645 180 D HA 0.455 5.096 4.640 0.002 0.000 0.228 180 D C 0.340 176.671 176.300 0.053 0.000 1.148 180 D CA -0.433 53.597 54.000 0.051 0.000 0.860 180 D CB 2.747 43.566 40.800 0.030 0.000 1.548 180 D HN 0.181 8.551 8.370 -0.000 0.000 0.460 181 R N 0.810 121.336 120.500 0.044 0.000 0.783 181 R HA -0.017 4.324 4.340 0.002 0.000 0.060 181 R C 1.042 177.351 176.300 0.016 0.000 0.533 181 R CA -0.115 56.002 56.100 0.028 0.000 2.119 181 R CB -0.273 30.043 30.300 0.027 0.000 0.516 181 R HN 0.469 8.739 8.270 -0.000 0.000 0.787 182 E N -0.328 119.878 120.200 0.011 0.000 4.984 182 E HA -0.323 4.028 4.350 0.002 0.000 0.182 182 E C 1.441 178.043 176.600 0.003 0.000 1.403 182 E CA 2.727 59.131 56.400 0.007 0.000 2.110 182 E CB -1.731 27.975 29.700 0.009 0.000 1.948 182 E HN 0.753 9.113 8.360 -0.000 0.000 0.263 183 T N -1.636 112.921 114.554 0.006 0.000 3.308 183 T HA 0.236 4.587 4.350 0.002 0.000 0.255 183 T C 1.276 175.975 174.700 -0.002 0.000 1.162 183 T CA 0.494 62.596 62.100 0.004 0.000 1.031 183 T CB -0.109 68.765 68.868 0.009 0.000 0.973 183 T HN 0.102 8.342 8.240 -0.000 0.000 0.544 184 M N -0.335 119.259 119.600 -0.010 0.000 2.532 184 M HA 0.552 5.033 4.480 0.002 0.000 0.257 184 M C 1.239 177.520 176.300 -0.032 0.000 0.941 184 M CA -0.711 54.573 55.300 -0.028 0.000 1.206 184 M CB 1.528 34.102 32.600 -0.044 0.000 1.472 184 M HN -0.014 8.276 8.290 -0.000 0.000 0.665 185 E N -0.399 119.770 120.200 -0.051 0.000 2.756 185 E HA 0.132 4.483 4.350 0.002 0.000 0.192 185 E C -0.320 176.251 176.600 -0.048 0.000 1.022 185 E CA 0.507 56.879 56.400 -0.046 0.000 1.224 185 E CB 0.762 30.430 29.700 -0.053 0.000 1.252 185 E HN 0.764 9.124 8.360 -0.000 0.000 0.494 186 T N -1.815 112.696 114.554 -0.070 0.000 2.907 186 T HA 0.414 4.765 4.350 0.002 0.000 0.290 186 T C -2.227 172.426 174.700 -0.079 0.000 1.066 186 T CA -1.577 60.485 62.100 -0.063 0.000 1.012 186 T CB 1.374 70.207 68.868 -0.060 0.000 1.184 186 T HN -0.109 8.131 8.240 -0.000 0.000 0.522 187 P HA 0.061 4.481 4.420 -0.000 0.000 0.239 187 P C -0.049 177.212 177.300 -0.065 0.000 1.184 187 P CA 0.694 63.771 63.100 -0.040 0.000 0.760 187 P CB 0.130 31.823 31.700 -0.011 0.000 0.884 188 K N 0.176 120.500 120.400 -0.127 0.000 2.422 188 K HA 0.237 4.558 4.320 0.002 0.000 0.251 188 K C -1.800 174.672 176.600 -0.214 0.000 0.933 188 K CA -0.836 55.383 56.287 -0.113 0.000 0.798 188 K CB 1.454 33.912 32.500 -0.070 0.000 1.238 188 K HN -0.173 8.077 8.250 -0.000 0.000 0.428 189 Y N 1.163 121.473 120.300 0.017 0.000 2.360 189 Y HA 0.315 4.866 4.550 0.002 0.000 0.337 189 Y C -0.034 175.846 175.900 -0.033 0.000 1.039 189 Y CA -0.523 57.595 58.100 0.031 0.000 1.109 189 Y CB 2.049 40.588 38.460 0.131 0.000 1.201 189 Y HN 0.465 8.745 8.280 -0.000 0.000 0.458 190 E N 4.381 124.657 120.200 0.127 0.000 2.145 190 E HA 0.461 4.812 4.350 0.002 0.000 0.270 190 E C -1.239 175.373 176.600 0.021 0.000 0.906 190 E CA -0.503 55.917 56.400 0.033 0.000 0.761 190 E CB 1.514 31.221 29.700 0.011 0.000 1.116 190 E HN 0.471 8.831 8.360 -0.000 0.000 0.408 191 L N 2.138 123.330 121.223 -0.052 0.000 2.331 191 L HA 0.548 4.889 4.340 0.002 0.000 0.275 191 L C -0.269 176.544 176.870 -0.094 0.000 1.022 191 L CA -1.332 53.464 54.840 -0.073 0.000 0.812 191 L CB 1.559 43.529 42.059 -0.148 0.000 1.257 191 L HN 0.237 8.467 8.230 -0.000 0.000 0.435 192 V N 3.905 123.777 119.914 -0.071 0.000 2.333 192 V HA 0.308 4.429 4.120 0.002 0.000 0.274 192 V C 0.186 176.219 176.094 -0.103 0.000 1.028 192 V CA -0.406 61.845 62.300 -0.082 0.000 0.851 192 V CB 1.294 33.096 31.823 -0.036 0.000 1.000 192 V HN 0.369 8.559 8.190 -0.000 0.000 0.456 193 I N 4.387 124.845 120.570 -0.186 0.000 2.385 193 I HA 0.476 4.647 4.170 0.002 0.000 0.294 193 I C 0.247 176.344 176.117 -0.033 0.000 0.988 193 I CA -0.410 60.787 61.300 -0.171 0.000 1.265 193 I CB 1.460 39.229 38.000 -0.386 0.000 1.388 193 I HN 0.698 8.908 8.210 -0.000 0.000 0.480 194 E N 4.417 124.670 120.200 0.089 0.000 2.199 194 E HA 0.713 5.064 4.350 0.002 0.000 0.269 194 E C -1.397 175.301 176.600 0.163 0.000 0.899 194 E CA -0.764 55.721 56.400 0.141 0.000 0.772 194 E CB 2.181 31.910 29.700 0.049 0.000 1.155 194 E HN 0.741 9.101 8.360 -0.000 0.000 0.408 195 A N 4.477 127.364 122.820 0.111 0.000 2.317 195 A HA 0.526 4.847 4.320 0.002 0.000 0.327 195 A C -0.738 176.699 177.584 -0.244 0.000 1.178 195 A CA -0.645 51.230 52.037 -0.271 0.000 0.817 195 A CB 1.060 19.781 19.000 -0.466 0.000 1.189 195 A HN 0.597 8.747 8.150 -0.000 0.000 0.489 196 K N 1.595 121.810 120.400 -0.309 0.000 2.324 196 K HA 0.397 4.718 4.320 0.002 0.000 0.253 196 K C -0.992 175.468 176.600 -0.233 0.000 0.932 196 K CA -0.696 55.465 56.287 -0.211 0.000 0.799 196 K CB 1.324 33.733 32.500 -0.151 0.000 1.154 196 K HN 0.791 9.041 8.250 -0.000 0.000 0.425 197 D N 2.089 122.381 120.400 -0.180 0.000 2.372 197 D HA 0.086 4.727 4.640 0.002 0.000 0.243 197 D C 0.680 176.881 176.300 -0.164 0.000 1.297 197 D CA 0.559 54.459 54.000 -0.166 0.000 0.958 197 D CB 0.389 41.115 40.800 -0.123 0.000 1.114 197 D HN 0.601 8.971 8.370 -0.000 0.000 0.496 198 M N -0.534 118.982 119.600 -0.141 0.000 2.393 198 M HA -0.192 4.289 4.480 0.002 0.000 0.201 198 M C 0.823 176.941 176.300 -0.302 0.000 0.403 198 M CA 1.072 56.296 55.300 -0.126 0.000 0.471 198 M CB -2.703 29.872 32.600 -0.041 0.000 1.669 198 M HN 0.741 9.031 8.290 -0.000 0.000 0.864 199 G N -0.392 108.223 108.800 -0.308 0.000 2.323 199 G HA2 0.033 3.994 3.960 0.002 0.000 0.292 199 G HA3 0.033 3.994 3.960 0.002 0.000 0.292 199 G C 1.186 175.750 174.900 -0.560 0.000 1.040 199 G CA 1.191 46.048 45.100 -0.406 0.000 0.942 199 G HN 2.085 10.375 8.290 -0.000 0.000 0.506 200 G N -1.648 106.932 108.800 -0.367 0.000 2.162 200 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 200 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 200 G C 0.412 175.239 174.900 -0.122 0.000 0.976 200 G CA 0.850 45.816 45.100 -0.224 0.000 0.655 200 G HN 1.323 9.613 8.290 -0.000 0.000 0.533 201 H N 1.036 120.086 119.070 -0.032 0.000 2.690 201 H HA 0.235 4.792 4.556 0.002 0.000 0.365 201 H C 1.607 176.921 175.328 -0.024 0.000 1.142 201 H CA -0.069 55.966 56.048 -0.022 0.000 1.417 201 H CB 0.702 30.452 29.762 -0.020 0.000 1.446 201 H HN 0.408 8.688 8.280 -0.000 0.000 0.599 202 D N 0.677 121.148 120.400 0.117 0.000 2.311 202 D HA -0.136 4.505 4.640 0.002 0.000 0.212 202 D C 1.307 177.628 176.300 0.035 0.000 0.972 202 D CA 0.878 54.909 54.000 0.051 0.000 0.887 202 D CB -0.450 40.371 40.800 0.035 0.000 0.915 202 D HN 0.328 8.698 8.370 -0.000 0.000 0.497 203 V N -2.117 117.826 119.914 0.049 0.000 3.544 203 V HA 0.410 4.531 4.120 0.002 0.000 0.304 203 V C 1.035 177.133 176.094 0.006 0.000 1.256 203 V CA -0.192 62.124 62.300 0.025 0.000 1.232 203 V CB -0.685 31.155 31.823 0.028 0.000 1.065 203 V HN 0.145 8.335 8.190 -0.000 0.000 0.423 204 G N 0.211 109.007 108.800 -0.007 0.000 2.476 204 G HA2 0.610 4.571 3.960 0.002 0.000 0.286 204 G HA3 0.610 4.571 3.960 0.002 0.000 0.286 204 G C -0.663 174.211 174.900 -0.044 0.000 1.177 204 G CA -0.796 44.279 45.100 -0.042 0.000 0.870 204 G HN 0.357 8.647 8.290 -0.000 0.000 0.528 205 L N 0.374 121.561 121.223 -0.060 0.000 2.375 205 L HA 0.651 4.992 4.340 0.002 0.000 0.268 205 L C 0.773 177.600 176.870 -0.071 0.000 1.058 205 L CA -0.618 54.189 54.840 -0.055 0.000 0.803 205 L CB 2.100 44.124 42.059 -0.057 0.000 1.212 205 L HN 0.718 8.948 8.230 -0.000 0.000 0.451 206 T N -1.304 113.219 114.554 -0.051 0.000 2.909 206 T HA 0.786 5.137 4.350 0.002 0.000 0.299 206 T C -0.383 174.305 174.700 -0.020 0.000 1.073 206 T CA -0.700 61.371 62.100 -0.047 0.000 0.999 206 T CB 1.947 70.800 68.868 -0.025 0.000 1.098 206 T HN 0.730 8.970 8.240 -0.000 0.000 0.477 207 G N 0.646 109.443 108.800 -0.004 0.000 2.630 207 G HA2 0.797 4.759 3.960 0.002 0.000 0.296 207 G HA3 0.797 4.759 3.960 0.002 0.000 0.296 207 G C -0.806 174.217 174.900 0.206 0.000 1.285 207 G CA -0.853 44.288 45.100 0.067 0.000 0.958 207 G HN 1.219 9.509 8.290 -0.000 0.000 0.479 208 T N -2.736 111.975 114.554 0.262 0.000 2.916 208 T HA 0.813 5.164 4.350 0.002 0.000 0.305 208 T C -0.512 174.275 174.700 0.146 0.000 1.119 208 T CA -0.355 61.871 62.100 0.210 0.000 1.008 208 T CB 1.851 70.766 68.868 0.078 0.000 1.129 208 T HN 1.701 9.941 8.240 -0.000 0.000 0.480 209 A N 1.597 124.302 122.820 -0.192 0.000 2.515 209 A HA 0.904 5.225 4.320 0.002 0.000 0.296 209 A C -0.134 177.272 177.584 -0.297 0.000 1.094 209 A CA -1.071 50.790 52.037 -0.295 0.000 0.718 209 A CB 1.402 19.988 19.000 -0.688 0.000 1.307 209 A HN 1.103 9.253 8.150 -0.000 0.000 0.408 210 T N 0.484 114.943 114.554 -0.159 0.000 2.795 210 T HA 0.664 5.015 4.350 0.002 0.000 0.282 210 T C -0.092 174.532 174.700 -0.127 0.000 0.980 210 T CA 0.074 62.096 62.100 -0.129 0.000 1.012 210 T CB 1.413 70.251 68.868 -0.050 0.000 0.936 210 T HN 1.437 9.677 8.240 -0.000 0.000 0.457 211 A N 2.970 125.684 122.820 -0.176 0.000 2.267 211 A HA 0.615 4.936 4.320 0.002 0.000 0.315 211 A C 0.409 177.926 177.584 -0.112 0.000 1.297 211 A CA -0.762 51.190 52.037 -0.143 0.000 0.865 211 A CB 0.366 19.211 19.000 -0.257 0.000 1.165 211 A HN 0.749 8.899 8.150 -0.000 0.000 0.513 212 T N 3.512 118.028 114.554 -0.063 0.000 2.761 212 T HA 0.435 4.786 4.350 0.002 0.000 0.296 212 T C -0.032 174.603 174.700 -0.107 0.000 0.934 212 T CA 0.540 62.598 62.100 -0.069 0.000 1.091 212 T CB -0.219 68.618 68.868 -0.050 0.000 0.896 212 T HN 0.440 8.680 8.240 -0.000 0.000 0.515 213 I N 4.978 125.488 120.570 -0.099 0.000 2.382 213 I HA 0.350 4.521 4.170 0.002 0.000 0.286 213 I C -0.240 175.863 176.117 -0.023 0.000 1.002 213 I CA -0.710 60.523 61.300 -0.111 0.000 1.135 213 I CB 1.235 39.108 38.000 -0.210 0.000 1.288 213 I HN 0.332 8.542 8.210 -0.000 0.000 0.448 214 L N 6.697 127.838 121.223 -0.137 0.000 2.292 214 L HA 0.454 4.795 4.340 0.002 0.000 0.284 214 L C -0.436 176.453 176.870 0.032 0.000 1.065 214 L CA -0.796 53.987 54.840 -0.094 0.000 0.806 214 L CB 1.151 43.065 42.059 -0.241 0.000 1.175 214 L HN 0.412 8.642 8.230 -0.000 0.000 0.431 215 I N 2.619 123.245 120.570 0.094 0.000 2.325 215 I HA 0.187 4.358 4.170 0.002 0.000 0.291 215 I C 0.119 176.300 176.117 0.108 0.000 1.019 215 I CA 0.049 61.431 61.300 0.137 0.000 1.302 215 I CB 0.756 38.851 38.000 0.159 0.000 1.401 215 I HN 0.430 8.640 8.210 -0.000 0.000 0.485 216 D N 5.329 125.803 120.400 0.122 0.000 2.229 216 D HA 0.256 4.897 4.640 0.002 0.000 0.249 216 D C -0.240 176.104 176.300 0.073 0.000 1.027 216 D CA -0.421 53.644 54.000 0.109 0.000 0.923 216 D CB 1.187 42.064 40.800 0.129 0.000 1.174 216 D HN 0.366 8.736 8.370 -0.000 0.000 0.443 217 D N 0.000 120.434 120.400 0.057 0.000 6.856 217 D HA 0.000 4.641 4.640 0.002 0.000 0.175 217 D CA 0.000 54.024 54.000 0.040 0.000 0.868 217 D CB 0.000 40.818 40.800 0.031 0.000 0.688 217 D HN 0.000 8.370 8.370 -0.000 0.000 0.683