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 1u79_1_C DATA FIRST_RESID 5 DATA SEQUENCE cEFSVSPSGL AFcDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GcKGGScLIP PASVLLFDIE YIGKA 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 5 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 5 c C 0.000 173.849 174.090 -0.401 0.000 1.270 5 c CA 0.000 56.133 56.329 -0.327 0.000 1.963 5 c CB 0.000 42.267 42.510 -0.405 0.000 2.134 6 E N 2.225 122.257 120.200 -0.280 0.000 1.941 6 E HA 0.466 4.816 4.350 -0.001 0.000 0.275 6 E C -0.766 175.703 176.600 -0.219 0.000 1.113 6 E CA -0.070 56.213 56.400 -0.195 0.000 0.878 6 E CB -0.164 29.467 29.700 -0.115 0.000 1.070 6 E HN 0.356 8.716 8.360 -0.000 0.000 0.399 7 F N 2.347 122.231 119.950 -0.110 0.000 2.518 7 F HA 0.041 4.567 4.527 -0.001 0.000 0.359 7 F C 1.251 176.926 175.800 -0.209 0.000 1.118 7 F CA 0.139 58.041 58.000 -0.162 0.000 1.287 7 F CB 0.916 39.869 39.000 -0.079 0.000 1.132 7 F HN 0.267 8.567 8.300 -0.000 0.000 0.587 8 S N 3.336 118.949 115.700 -0.145 0.000 2.429 8 S HA 0.505 4.974 4.470 -0.001 0.000 0.302 8 S C -0.848 173.739 174.600 -0.021 0.000 1.115 8 S CA -0.787 57.303 58.200 -0.183 0.000 1.095 8 S CB 0.583 63.507 63.200 -0.460 0.000 0.987 8 S HN 0.359 8.669 8.310 -0.000 0.000 0.474 9 V N 6.122 126.055 119.914 0.032 0.000 2.348 9 V HA 0.367 4.487 4.120 -0.001 0.000 0.270 9 V C 0.813 176.951 176.094 0.074 0.000 1.037 9 V CA -0.590 61.740 62.300 0.049 0.000 0.872 9 V CB 0.641 32.475 31.823 0.019 0.000 1.002 9 V HN 1.020 9.210 8.190 -0.000 0.000 0.464 10 S N 5.874 121.638 115.700 0.107 0.000 2.608 10 S HA 0.290 4.759 4.470 -0.001 0.000 0.261 10 S C -1.478 173.153 174.600 0.052 0.000 1.314 10 S CA -0.800 57.457 58.200 0.096 0.000 0.992 10 S CB 0.702 63.965 63.200 0.104 0.000 0.935 10 S HN 0.511 8.821 8.310 -0.000 0.000 0.564 11 P HA -0.065 4.355 4.420 -0.000 0.000 0.219 11 P C 1.414 178.725 177.300 0.017 0.000 1.146 11 P CA 1.473 64.589 63.100 0.025 0.000 0.808 11 P CB -0.124 31.589 31.700 0.022 0.000 0.779 12 S N -2.706 113.004 115.700 0.018 0.000 2.558 12 S HA 0.288 4.758 4.470 -0.001 0.000 0.217 12 S C 1.694 176.297 174.600 0.005 0.000 0.975 12 S CA 0.647 58.852 58.200 0.009 0.000 0.912 12 S CB -0.651 62.553 63.200 0.006 0.000 0.776 12 S HN 0.274 8.584 8.310 -0.000 0.000 0.526 13 G N 0.550 109.355 108.800 0.008 0.000 2.254 13 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.225 13 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.225 13 G C -0.093 174.799 174.900 -0.013 0.000 1.003 13 G CA -0.070 45.026 45.100 -0.007 0.000 0.622 13 G HN 0.652 8.942 8.290 -0.000 0.000 0.507 14 L N 2.176 123.405 121.223 0.009 0.000 2.513 14 L HA 0.628 4.967 4.340 -0.001 0.000 0.272 14 L C 0.574 177.476 176.870 0.053 0.000 1.187 14 L CA 0.694 55.547 54.840 0.022 0.000 0.895 14 L CB 0.494 42.575 42.059 0.036 0.000 1.147 14 L HN 1.072 9.302 8.230 -0.000 0.000 0.483 15 A N 5.584 128.406 122.820 0.004 0.000 2.374 15 A HA 0.842 5.161 4.320 -0.001 0.000 0.317 15 A C -1.060 176.664 177.584 0.233 0.000 1.094 15 A CA -0.483 51.571 52.037 0.028 0.000 0.765 15 A CB 1.013 19.838 19.000 -0.291 0.000 1.268 15 A HN 0.801 8.951 8.150 -0.000 0.000 0.438 16 F N -0.714 119.385 119.950 0.249 0.000 2.662 16 F HA 0.780 5.306 4.527 -0.001 0.000 0.312 16 F C -1.165 174.826 175.800 0.318 0.000 1.113 16 F CA -1.470 56.721 58.000 0.318 0.000 0.951 16 F CB 1.028 40.110 39.000 0.137 0.000 1.344 16 F HN 0.643 8.943 8.300 -0.000 0.000 0.462 17 c N 2.343 121.016 118.600 0.121 0.000 2.607 17 c HA 0.431 5.001 4.570 -0.001 0.000 0.350 17 c C -1.430 172.735 174.090 0.126 0.000 1.101 17 c CA -0.600 55.653 56.329 -0.127 0.000 1.282 17 c CB 0.851 43.183 42.510 -0.298 0.000 1.825 17 c HN 0.804 9.034 8.230 -0.000 0.000 0.460 18 D N 3.867 124.368 120.400 0.168 0.000 2.422 18 D HA 0.145 4.785 4.640 -0.001 0.000 0.227 18 D C 0.983 177.330 176.300 0.077 0.000 1.190 18 D CA 0.101 54.209 54.000 0.179 0.000 0.905 18 D CB 1.185 42.114 40.800 0.215 0.000 1.034 18 D HN 0.577 8.947 8.370 -0.000 0.000 0.507 19 K N 0.292 120.727 120.400 0.058 0.000 2.097 19 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 19 K C 0.426 177.049 176.600 0.039 0.000 1.049 19 K CA 0.767 57.070 56.287 0.026 0.000 0.933 19 K CB 0.495 33.010 32.500 0.024 0.000 0.717 19 K HN 0.173 8.423 8.250 -0.000 0.000 0.442 20 V N 1.591 121.542 119.914 0.062 0.000 2.610 20 V HA 0.136 4.255 4.120 -0.001 0.000 0.298 20 V C -0.454 175.687 176.094 0.078 0.000 1.067 20 V CA -0.991 61.348 62.300 0.065 0.000 0.894 20 V CB 1.865 33.729 31.823 0.069 0.000 1.015 20 V HN -0.199 7.991 8.190 -0.000 0.000 0.432 21 V N 3.747 123.705 119.914 0.074 0.000 2.637 21 V HA 0.451 4.570 4.120 -0.001 0.000 0.296 21 V C 1.375 177.510 176.094 0.068 0.000 1.046 21 V CA 0.510 62.853 62.300 0.071 0.000 1.066 21 V CB 1.259 33.121 31.823 0.065 0.000 0.968 21 V HN 1.017 9.207 8.190 -0.000 0.000 0.483 22 G N 3.011 111.829 108.800 0.029 0.000 2.732 22 G HA2 0.074 4.034 3.960 -0.001 0.000 0.244 22 G HA3 0.074 4.034 3.960 -0.001 0.000 0.244 22 G C 0.176 175.064 174.900 -0.021 0.000 1.226 22 G CA 0.275 45.345 45.100 -0.051 0.000 0.860 22 G HN 1.001 9.291 8.290 -0.000 0.000 0.583 23 Y N -1.463 118.816 120.300 -0.035 0.000 2.444 23 Y HA 0.491 5.041 4.550 -0.001 0.000 0.249 23 Y C 1.220 177.096 175.900 -0.040 0.000 1.134 23 Y CA -0.431 57.651 58.100 -0.030 0.000 1.261 23 Y CB -0.214 38.228 38.460 -0.030 0.000 1.143 23 Y HN 0.572 8.852 8.280 -0.000 0.000 0.523 24 G N 1.636 110.127 108.800 -0.514 0.000 2.702 24 G HA2 0.511 4.471 3.960 -0.001 0.000 0.254 24 G HA3 0.511 4.471 3.960 -0.001 0.000 0.254 24 G C -2.579 172.212 174.900 -0.181 0.000 1.380 24 G CA -1.786 43.114 45.100 -0.332 0.000 1.042 24 G HN 0.013 8.303 8.290 -0.000 0.000 0.557 25 P HA 0.225 4.645 4.420 -0.000 0.000 0.278 25 P C -0.442 176.839 177.300 -0.032 0.000 1.266 25 P CA -0.356 62.706 63.100 -0.064 0.000 0.807 25 P CB 1.160 32.834 31.700 -0.044 0.000 1.094 26 E N 0.268 120.467 120.200 -0.002 0.000 2.373 26 E HA 0.445 4.794 4.350 -0.001 0.000 0.263 26 E C -0.205 176.428 176.600 0.054 0.000 1.073 26 E CA -1.026 55.391 56.400 0.029 0.000 0.894 26 E CB 0.388 30.086 29.700 -0.003 0.000 1.008 26 E HN 0.445 8.805 8.360 -0.000 0.000 0.420 27 A N 2.214 125.073 122.820 0.066 0.000 2.445 27 A HA 0.311 4.631 4.320 -0.001 0.000 0.242 27 A C -0.228 177.333 177.584 -0.040 0.000 1.075 27 A CA -0.573 51.464 52.037 -0.000 0.000 0.777 27 A CB 0.923 19.806 19.000 -0.194 0.000 1.013 27 A HN 0.459 8.609 8.150 -0.000 0.000 0.493 28 V N 2.543 122.431 119.914 -0.042 0.000 2.715 28 V HA 0.462 4.581 4.120 -0.001 0.000 0.310 28 V C 0.277 176.339 176.094 -0.053 0.000 1.054 28 V CA -1.032 61.243 62.300 -0.041 0.000 0.928 28 V CB 1.711 33.519 31.823 -0.026 0.000 1.007 28 V HN 1.025 9.215 8.190 -0.000 0.000 0.437 29 K N 3.948 124.322 120.400 -0.044 0.000 2.451 29 K HA 0.401 4.720 4.320 -0.001 0.000 0.280 29 K C 0.994 177.573 176.600 -0.036 0.000 1.020 29 K CA 1.180 57.444 56.287 -0.040 0.000 1.008 29 K CB 0.301 32.784 32.500 -0.029 0.000 0.917 29 K HN 1.414 9.664 8.250 -0.000 0.000 0.478 30 G N 2.446 111.223 108.800 -0.037 0.000 2.234 30 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.235 30 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.235 30 G C -0.070 174.803 174.900 -0.045 0.000 0.997 30 G CA 0.442 45.523 45.100 -0.032 0.000 0.623 30 G HN 0.770 9.060 8.290 -0.000 0.000 0.514 31 Q N 0.631 120.393 119.800 -0.063 0.000 2.317 31 Q HA 0.730 5.069 4.340 -0.001 0.000 0.229 31 Q C 0.155 176.080 176.000 -0.125 0.000 0.984 31 Q CA -0.758 55.001 55.803 -0.074 0.000 0.911 31 Q CB 1.017 29.718 28.738 -0.062 0.000 1.217 31 Q HN 0.372 8.642 8.270 -0.000 0.000 0.501 32 L N 1.768 122.921 121.223 -0.118 0.000 2.312 32 L HA 0.453 4.792 4.340 -0.001 0.000 0.281 32 L C -0.226 176.502 176.870 -0.236 0.000 1.070 32 L CA -0.612 54.121 54.840 -0.178 0.000 0.805 32 L CB 0.838 42.837 42.059 -0.099 0.000 1.174 32 L HN 0.642 8.872 8.230 -0.000 0.000 0.434 33 I N 3.516 123.798 120.570 -0.480 0.000 2.436 33 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 33 I C -0.214 175.718 176.117 -0.308 0.000 1.010 33 I CA -0.661 60.370 61.300 -0.449 0.000 1.098 33 I CB 2.108 39.593 38.000 -0.857 0.000 1.266 33 I HN 0.538 8.748 8.210 -0.000 0.000 0.434 34 K N 6.127 126.517 120.400 -0.016 0.000 2.263 34 K HA 0.758 5.078 4.320 -0.001 0.000 0.272 34 K C -1.166 175.517 176.600 0.138 0.000 1.033 34 K CA -0.277 56.039 56.287 0.049 0.000 0.884 34 K CB 1.363 33.886 32.500 0.039 0.000 1.107 34 K HN 0.742 8.992 8.250 -0.000 0.000 0.460 35 A N 4.164 127.094 122.820 0.182 0.000 2.475 35 A HA 0.457 4.777 4.320 -0.001 0.000 0.301 35 A C -1.530 176.163 177.584 0.182 0.000 1.059 35 A CA -0.810 51.368 52.037 0.236 0.000 0.710 35 A CB 0.981 20.172 19.000 0.319 0.000 1.288 35 A HN 0.795 8.945 8.150 -0.000 0.000 0.408 36 H N 0.111 119.301 119.070 0.201 0.000 2.502 36 H HA 0.705 5.261 4.556 -0.001 0.000 0.338 36 H C -1.147 174.289 175.328 0.180 0.000 1.155 36 H CA 0.485 56.531 56.048 -0.003 0.000 1.237 36 H CB 1.726 31.389 29.762 -0.165 0.000 1.534 36 H HN 0.778 9.058 8.280 -0.000 0.000 0.523 37 Y N -1.749 118.623 120.300 0.121 0.000 2.741 37 Y HA 0.506 5.056 4.550 -0.001 0.000 0.339 37 Y C -2.148 173.957 175.900 0.341 0.000 1.226 37 Y CA -1.018 57.258 58.100 0.292 0.000 1.072 37 Y CB 0.516 39.213 38.460 0.394 0.000 1.331 37 Y HN 0.200 8.480 8.280 -0.000 0.000 0.453 38 V N 1.557 121.777 119.914 0.510 0.000 2.569 38 V HA 0.802 4.921 4.120 -0.001 0.000 0.301 38 V C -0.100 176.120 176.094 0.209 0.000 1.044 38 V CA -0.264 62.201 62.300 0.275 0.000 0.874 38 V CB 1.557 33.487 31.823 0.179 0.000 1.002 38 V HN 1.231 9.421 8.190 -0.000 0.000 0.424 39 G N 3.939 112.640 108.800 -0.165 0.000 2.416 39 G HA2 0.775 4.734 3.960 -0.001 0.000 0.324 39 G HA3 0.775 4.734 3.960 -0.001 0.000 0.324 39 G C -0.815 173.232 174.900 -1.421 0.000 1.194 39 G CA -0.602 43.850 45.100 -1.080 0.000 0.922 39 G HN 0.814 9.104 8.290 -0.000 0.000 0.467 40 K N 1.569 121.511 120.400 -0.763 0.000 2.512 40 K HA 0.675 4.994 4.320 -0.001 0.000 0.263 40 K C -0.989 175.735 176.600 0.206 0.000 0.966 40 K CA -1.021 55.118 56.287 -0.247 0.000 0.851 40 K CB 1.741 34.169 32.500 -0.119 0.000 1.395 40 K HN 0.330 8.580 8.250 -0.000 0.000 0.440 41 L N 1.176 122.566 121.223 0.278 0.000 2.454 41 L HA 0.215 4.555 4.340 -0.001 0.000 0.256 41 L C 1.380 178.316 176.870 0.111 0.000 1.136 41 L CA -0.793 54.166 54.840 0.197 0.000 0.804 41 L CB 0.656 42.807 42.059 0.154 0.000 1.181 41 L HN 0.766 8.996 8.230 -0.000 0.000 0.469 42 E N 1.139 121.389 120.200 0.083 0.000 2.338 42 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 42 E C 1.115 177.749 176.600 0.056 0.000 1.007 42 E CA 0.640 57.080 56.400 0.066 0.000 0.849 42 E CB -0.184 29.547 29.700 0.052 0.000 0.774 42 E HN 0.594 8.954 8.360 -0.000 0.000 0.506 43 N N -0.301 118.432 118.700 0.054 0.000 2.398 43 N HA -0.015 4.725 4.740 -0.001 0.000 0.188 43 N C 1.250 176.786 175.510 0.043 0.000 1.122 43 N CA 0.914 53.990 53.050 0.043 0.000 0.866 43 N CB 0.385 38.895 38.487 0.039 0.000 0.970 43 N HN 0.120 8.500 8.380 -0.000 0.000 0.462 44 G N 0.143 108.973 108.800 0.050 0.000 2.195 44 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 44 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 44 G C -0.103 174.819 174.900 0.037 0.000 0.984 44 G CA 0.200 45.323 45.100 0.038 0.000 0.633 44 G HN 0.596 8.886 8.290 -0.000 0.000 0.525 45 K N 1.364 121.799 120.400 0.057 0.000 2.378 45 K HA 0.441 4.760 4.320 -0.001 0.000 0.288 45 K C 0.490 177.133 176.600 0.072 0.000 1.057 45 K CA -0.386 55.940 56.287 0.066 0.000 0.971 45 K CB 0.495 33.046 32.500 0.084 0.000 0.975 45 K HN 0.044 8.294 8.250 -0.000 0.000 0.475 46 V N 7.566 127.488 119.914 0.013 0.000 2.470 46 V HA 0.005 4.125 4.120 -0.001 0.000 0.276 46 V C 0.746 176.830 176.094 -0.017 0.000 1.040 46 V CA -0.039 62.214 62.300 -0.079 0.000 1.008 46 V CB -0.048 31.730 31.823 -0.076 0.000 0.990 46 V HN 0.787 8.977 8.190 -0.000 0.000 0.477 47 F N 1.080 121.044 119.950 0.023 0.000 2.714 47 F HA 0.553 5.080 4.527 -0.001 0.000 0.294 47 F C 0.439 176.285 175.800 0.077 0.000 1.120 47 F CA -0.282 57.739 58.000 0.034 0.000 1.398 47 F CB 0.413 39.422 39.000 0.016 0.000 1.120 47 F HN 0.468 8.768 8.300 -0.000 0.000 0.589 48 D N -0.180 120.112 120.400 -0.180 0.000 2.706 48 D HA 0.396 5.035 4.640 -0.001 0.000 0.225 48 D C -1.649 174.654 176.300 0.004 0.000 1.241 48 D CA -0.300 53.746 54.000 0.076 0.000 0.784 48 D CB 2.336 43.366 40.800 0.383 0.000 1.521 48 D HN -0.008 8.362 8.370 -0.000 0.000 0.461 49 S N 0.720 116.405 115.700 -0.026 0.000 2.603 49 S HA 0.394 4.863 4.470 -0.001 0.000 0.274 49 S C 0.817 175.212 174.600 -0.341 0.000 1.168 49 S CA 0.123 58.226 58.200 -0.162 0.000 0.963 49 S CB 1.082 64.299 63.200 0.028 0.000 1.078 49 S HN 0.441 8.751 8.310 -0.000 0.000 0.477 50 S N 3.732 118.951 115.700 -0.803 0.000 2.447 50 S HA -0.071 4.398 4.470 -0.001 0.000 0.233 50 S C 1.200 175.621 174.600 -0.297 0.000 1.006 50 S CA 0.799 58.649 58.200 -0.584 0.000 0.957 50 S CB -0.760 62.058 63.200 -0.637 0.000 0.773 50 S HN 0.820 9.130 8.310 -0.000 0.000 0.507 51 Y N 2.337 122.605 120.300 -0.052 0.000 2.373 51 Y HA 0.137 4.686 4.550 -0.001 0.000 0.293 51 Y C 2.672 178.559 175.900 -0.021 0.000 1.129 51 Y CA 0.690 58.772 58.100 -0.029 0.000 1.226 51 Y CB -0.520 37.895 38.460 -0.075 0.000 1.000 51 Y HN 0.424 8.704 8.280 -0.000 0.000 0.549 52 N N 0.884 119.640 118.700 0.094 0.000 2.415 52 N HA -0.081 4.658 4.740 -0.001 0.000 0.176 52 N C 1.427 176.960 175.510 0.039 0.000 1.042 52 N CA 0.379 53.466 53.050 0.061 0.000 0.902 52 N CB 0.090 38.605 38.487 0.046 0.000 0.986 52 N HN 0.343 8.723 8.380 -0.000 0.000 0.447 53 R N -0.348 120.161 120.500 0.014 0.000 2.240 53 R HA 0.081 4.420 4.340 -0.001 0.000 0.203 53 R C 1.124 177.443 176.300 0.032 0.000 1.011 53 R CA 0.715 56.827 56.100 0.019 0.000 1.007 53 R CB 0.005 30.307 30.300 0.003 0.000 0.911 53 R HN 0.308 8.578 8.270 -0.000 0.000 0.468 54 G N 1.942 110.770 108.800 0.045 0.000 2.159 54 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.256 54 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.256 54 G C -0.141 174.808 174.900 0.080 0.000 0.977 54 G CA 0.807 45.947 45.100 0.066 0.000 0.652 54 G HN 0.461 8.751 8.290 -0.000 0.000 0.531 55 K N -1.108 119.332 120.400 0.068 0.000 2.610 55 K HA 0.646 4.965 4.320 -0.001 0.000 0.278 55 K C -3.342 173.200 176.600 -0.098 0.000 0.964 55 K CA -1.661 54.653 56.287 0.045 0.000 0.859 55 K CB 2.228 34.743 32.500 0.025 0.000 1.434 55 K HN 0.015 8.265 8.250 -0.000 0.000 0.410 56 P HA 0.090 4.510 4.420 -0.000 0.000 0.274 56 P C -0.944 176.303 177.300 -0.088 0.000 1.246 56 P CA -0.635 62.127 63.100 -0.564 0.000 0.795 56 P CB 0.647 31.907 31.700 -0.732 0.000 1.006 57 L N 1.181 122.471 121.223 0.112 0.000 2.275 57 L HA 0.413 4.752 4.340 -0.001 0.000 0.288 57 L C -0.397 176.648 176.870 0.293 0.000 1.046 57 L CA 0.297 55.281 54.840 0.241 0.000 0.805 57 L CB 0.803 43.078 42.059 0.361 0.000 1.193 57 L HN 0.249 8.479 8.230 -0.000 0.000 0.426 58 T N 6.866 121.546 114.554 0.210 0.000 2.758 58 T HA 0.655 5.004 4.350 -0.001 0.000 0.285 58 T C -0.775 174.061 174.700 0.227 0.000 0.981 58 T CA -0.009 62.181 62.100 0.150 0.000 0.965 58 T CB 0.233 69.134 68.868 0.055 0.000 0.927 58 T HN 0.469 8.709 8.240 -0.000 0.000 0.448 59 F N 0.290 120.255 119.950 0.025 0.000 2.645 59 F HA 0.707 5.233 4.527 -0.001 0.000 0.310 59 F C -0.648 175.151 175.800 -0.001 0.000 1.102 59 F CA -1.700 56.304 58.000 0.006 0.000 0.952 59 F CB 1.448 40.448 39.000 0.000 0.000 1.326 59 F HN 0.310 8.610 8.300 -0.000 0.000 0.456 60 R N 2.302 122.850 120.500 0.079 0.000 2.308 60 R HA 0.591 4.931 4.340 -0.001 0.000 0.305 60 R C -1.180 175.155 176.300 0.059 0.000 1.053 60 R CA -0.713 55.369 56.100 -0.030 0.000 0.957 60 R CB 1.029 31.338 30.300 0.015 0.000 1.022 60 R HN 0.805 9.075 8.270 -0.000 0.000 0.461 61 I N 3.211 123.729 120.570 -0.087 0.000 2.440 61 I HA 0.322 4.491 4.170 -0.001 0.000 0.294 61 I C 0.813 176.939 176.117 0.016 0.000 0.995 61 I CA 0.767 62.074 61.300 0.011 0.000 1.306 61 I CB 1.660 39.575 38.000 -0.142 0.000 1.407 61 I HN 0.902 9.112 8.210 -0.000 0.000 0.501 62 G N 4.401 113.230 108.800 0.048 0.000 2.143 62 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.248 62 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.248 62 G C 0.335 175.242 174.900 0.012 0.000 0.991 62 G CA 0.420 45.528 45.100 0.014 0.000 0.689 62 G HN 1.487 9.777 8.290 -0.000 0.000 0.522 63 V N -3.809 116.121 119.914 0.026 0.000 3.252 63 V HA 0.692 4.811 4.120 -0.001 0.000 0.320 63 V C 1.565 177.665 176.094 0.009 0.000 1.459 63 V CA 0.846 63.155 62.300 0.014 0.000 1.095 63 V CB 0.122 31.954 31.823 0.015 0.000 0.997 63 V HN 2.131 10.321 8.190 -0.000 0.000 0.469 64 G N 1.409 110.214 108.800 0.008 0.000 2.160 64 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 64 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 64 G C 0.570 175.455 174.900 -0.025 0.000 1.022 64 G CA 0.730 45.822 45.100 -0.015 0.000 0.741 64 G HN 0.757 9.047 8.290 -0.000 0.000 0.508 65 E N -0.710 119.487 120.200 -0.006 0.000 2.385 65 E HA 0.293 4.643 4.350 -0.001 0.000 0.194 65 E C 1.265 177.793 176.600 -0.120 0.000 1.013 65 E CA 1.004 57.391 56.400 -0.023 0.000 0.866 65 E CB 0.179 29.908 29.700 0.049 0.000 0.832 65 E HN 0.986 9.346 8.360 -0.000 0.000 0.500 66 V N -0.839 118.972 119.914 -0.172 0.000 3.155 66 V HA 0.430 4.549 4.120 -0.001 0.000 0.313 66 V C 0.464 176.381 176.094 -0.294 0.000 1.162 66 V CA -1.351 60.731 62.300 -0.364 0.000 1.048 66 V CB 1.185 32.640 31.823 -0.613 0.000 1.092 66 V HN 0.156 8.346 8.190 -0.000 0.000 0.447 67 I N -1.131 119.186 120.570 -0.421 0.000 2.948 67 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 67 I C 1.397 177.403 176.117 -0.184 0.000 1.226 67 I CA -0.077 61.018 61.300 -0.342 0.000 1.413 67 I CB 0.010 37.703 38.000 -0.512 0.000 1.352 67 I HN 0.707 8.917 8.210 -0.000 0.000 0.597 68 K N 3.793 124.114 120.400 -0.132 0.000 2.160 68 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 68 K C 2.029 178.614 176.600 -0.025 0.000 1.047 68 K CA 1.725 57.974 56.287 -0.064 0.000 0.930 68 K CB -0.506 31.959 32.500 -0.059 0.000 0.720 68 K HN 0.997 9.247 8.250 -0.000 0.000 0.450 69 G N 0.300 109.089 108.800 -0.019 0.000 2.450 69 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 69 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 69 G C 0.855 175.809 174.900 0.091 0.000 1.130 69 G CA 0.577 45.703 45.100 0.043 0.000 0.760 69 G HN 0.284 8.574 8.290 -0.000 0.000 0.557 70 W N 0.855 122.015 121.300 -0.234 0.000 2.443 70 W HA 0.176 4.836 4.660 -0.002 0.000 0.296 70 W C 2.203 178.634 176.519 -0.146 0.000 1.202 70 W CA 0.726 57.915 57.345 -0.260 0.000 1.312 70 W CB -0.370 28.826 29.460 -0.440 0.000 1.120 70 W HN 0.106 8.286 8.180 -0.000 0.000 0.536 71 D N -0.373 120.091 120.400 0.108 0.000 2.092 71 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 71 D C 1.966 178.265 176.300 -0.002 0.000 0.994 71 D CA 1.620 55.656 54.000 0.060 0.000 0.828 71 D CB -0.510 40.309 40.800 0.031 0.000 0.963 71 D HN 0.270 8.640 8.370 -0.000 0.000 0.450 72 Q N -0.603 119.189 119.800 -0.013 0.000 2.230 72 Q HA 0.041 4.381 4.340 -0.001 0.000 0.202 72 Q C 2.033 177.991 176.000 -0.070 0.000 0.963 72 Q CA 1.087 56.867 55.803 -0.038 0.000 0.866 72 Q CB 0.055 28.778 28.738 -0.024 0.000 0.931 72 Q HN 0.238 8.508 8.270 -0.000 0.000 0.452 73 G N 0.291 109.047 108.800 -0.073 0.000 2.683 73 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.213 73 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.213 73 G C 1.231 176.019 174.900 -0.188 0.000 1.142 73 G CA 0.014 45.044 45.100 -0.117 0.000 0.793 73 G HN 0.317 8.607 8.290 -0.000 0.000 0.534 74 I N -1.357 119.103 120.570 -0.183 0.000 3.565 74 I HA 0.308 4.477 4.170 -0.001 0.000 0.287 74 I C 2.044 178.039 176.117 -0.203 0.000 1.193 74 I CA 0.023 61.188 61.300 -0.225 0.000 1.402 74 I CB 0.389 38.235 38.000 -0.257 0.000 1.284 74 I HN 0.058 8.268 8.210 -0.000 0.000 0.454 75 L N 1.700 122.835 121.223 -0.147 0.000 2.179 75 L HA 0.403 4.743 4.340 -0.001 0.000 0.208 75 L C 0.842 177.642 176.870 -0.117 0.000 1.096 75 L CA 1.546 56.311 54.840 -0.124 0.000 0.779 75 L CB -0.425 41.586 42.059 -0.080 0.000 0.922 75 L HN 0.450 8.680 8.230 -0.000 0.000 0.443 76 G N -1.414 107.310 108.800 -0.126 0.000 2.497 76 G HA2 0.275 4.234 3.960 -0.001 0.000 0.686 76 G HA3 0.275 4.234 3.960 -0.001 0.000 0.686 76 G C -0.627 174.220 174.900 -0.087 0.000 1.288 76 G CA -0.264 44.757 45.100 -0.132 0.000 0.899 76 G HN 0.878 9.168 8.290 -0.000 0.000 0.608 77 S N -0.976 114.677 115.700 -0.078 0.000 2.671 77 S HA 0.610 5.080 4.470 -0.001 0.000 0.270 77 S C -1.388 173.194 174.600 -0.030 0.000 1.166 77 S CA -0.466 57.708 58.200 -0.044 0.000 0.868 77 S CB 1.230 64.410 63.200 -0.034 0.000 1.190 77 S HN 0.917 9.227 8.310 -0.000 0.000 0.494 78 D N 1.064 121.457 120.400 -0.012 0.000 2.487 78 D HA 0.461 5.100 4.640 -0.001 0.000 0.243 78 D C 1.467 177.778 176.300 0.019 0.000 1.154 78 D CA 2.323 56.325 54.000 0.003 0.000 0.876 78 D CB 0.180 40.984 40.800 0.007 0.000 1.161 78 D HN 1.364 9.734 8.370 -0.000 0.000 0.478 79 G N 2.165 110.985 108.800 0.033 0.000 2.184 79 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 79 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 79 G C 0.348 175.311 174.900 0.105 0.000 0.975 79 G CA 0.015 45.162 45.100 0.078 0.000 0.642 79 G HN 0.530 8.820 8.290 -0.000 0.000 0.536 80 I N 2.163 122.727 120.570 -0.009 0.000 2.468 80 I HA 0.329 4.498 4.170 -0.001 0.000 0.285 80 I C -2.257 173.704 176.117 -0.260 0.000 1.039 80 I CA -2.338 58.845 61.300 -0.194 0.000 1.074 80 I CB 2.732 40.605 38.000 -0.211 0.000 1.228 80 I HN -0.114 8.096 8.210 -0.000 0.000 0.436 81 P HA 0.291 4.711 4.420 -0.000 0.000 0.277 81 P C -2.668 174.473 177.300 -0.265 0.000 1.240 81 P CA -1.654 61.313 63.100 -0.221 0.000 0.798 81 P CB 0.335 31.955 31.700 -0.134 0.000 0.979 82 P HA 0.162 4.582 4.420 -0.000 0.000 0.272 82 P C 0.104 177.335 177.300 -0.116 0.000 1.230 82 P CA 0.054 63.069 63.100 -0.142 0.000 0.788 82 P CB 0.671 32.318 31.700 -0.089 0.000 0.949 83 M N 1.130 120.669 119.600 -0.103 0.000 2.228 83 M HA 0.259 4.739 4.480 -0.001 0.000 0.326 83 M C 0.287 176.658 176.300 0.118 0.000 1.122 83 M CA -0.195 55.103 55.300 -0.004 0.000 1.161 83 M CB 0.258 32.853 32.600 -0.008 0.000 1.437 83 M HN 0.219 8.509 8.290 -0.000 0.000 0.465 84 L N 0.331 121.634 121.223 0.134 0.000 2.322 84 L HA 0.434 4.774 4.340 -0.001 0.000 0.269 84 L C 0.165 176.961 176.870 -0.124 0.000 1.012 84 L CA -1.011 53.858 54.840 0.047 0.000 0.815 84 L CB 1.820 43.852 42.059 -0.045 0.000 1.295 84 L HN 0.602 8.832 8.230 -0.000 0.000 0.438 85 T N 1.346 115.620 114.554 -0.467 0.000 2.905 85 T HA 0.205 4.555 4.350 -0.001 0.000 0.299 85 T C 0.987 175.159 174.700 -0.879 0.000 1.024 85 T CA 1.315 62.816 62.100 -0.997 0.000 1.151 85 T CB 0.455 68.839 68.868 -0.808 0.000 0.987 85 T HN 1.043 9.283 8.240 -0.000 0.000 0.535 86 G N 2.453 110.852 108.800 -0.669 0.000 2.157 86 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.248 86 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.248 86 G C 0.423 175.302 174.900 -0.035 0.000 0.979 86 G CA -0.172 44.766 45.100 -0.269 0.000 0.650 86 G HN 1.126 9.416 8.290 -0.000 0.000 0.529 87 G N -0.554 108.221 108.800 -0.041 0.000 2.504 87 G HA2 0.565 4.525 3.960 -0.001 0.000 0.288 87 G HA3 0.565 4.525 3.960 -0.001 0.000 0.288 87 G C -0.266 174.701 174.900 0.111 0.000 1.182 87 G CA 0.079 45.217 45.100 0.064 0.000 0.894 87 G HN 0.528 8.818 8.290 -0.000 0.000 0.521 88 K N 0.176 120.641 120.400 0.108 0.000 2.502 88 K HA 0.465 4.784 4.320 -0.001 0.000 0.254 88 K C -0.623 176.043 176.600 0.110 0.000 0.947 88 K CA -0.738 55.618 56.287 0.115 0.000 0.834 88 K CB 1.368 33.930 32.500 0.104 0.000 1.112 88 K HN 0.559 8.809 8.250 -0.000 0.000 0.427 89 R N 2.419 122.986 120.500 0.112 0.000 2.686 89 R HA 0.380 4.720 4.340 -0.001 0.000 0.286 89 R C -1.273 175.118 176.300 0.151 0.000 0.969 89 R CA -0.424 55.757 56.100 0.136 0.000 0.898 89 R CB 2.125 32.495 30.300 0.118 0.000 1.183 89 R HN 0.517 8.787 8.270 -0.000 0.000 0.456 90 T N 4.873 119.543 114.554 0.194 0.000 2.795 90 T HA 0.445 4.795 4.350 -0.001 0.000 0.282 90 T C -0.509 174.431 174.700 0.400 0.000 0.980 90 T CA -0.456 61.796 62.100 0.254 0.000 1.012 90 T CB 0.747 69.716 68.868 0.169 0.000 0.936 90 T HN 0.321 8.561 8.240 -0.000 0.000 0.457 91 L N 2.939 124.389 121.223 0.378 0.000 2.365 91 L HA 0.621 4.961 4.340 -0.001 0.000 0.273 91 L C 0.176 177.200 176.870 0.256 0.000 1.000 91 L CA -0.926 54.108 54.840 0.323 0.000 0.819 91 L CB 2.109 44.284 42.059 0.194 0.000 1.284 91 L HN 0.375 8.605 8.230 -0.000 0.000 0.418 92 R N 4.130 124.627 120.500 -0.004 0.000 2.320 92 R HA 0.564 4.903 4.340 -0.001 0.000 0.319 92 R C -1.328 174.936 176.300 -0.060 0.000 0.969 92 R CA -0.469 55.519 56.100 -0.186 0.000 0.857 92 R CB 0.850 30.681 30.300 -0.782 0.000 1.160 92 R HN 0.599 8.869 8.270 -0.000 0.000 0.491 93 I N 7.035 127.646 120.570 0.068 0.000 2.330 93 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 93 I C -1.921 174.219 176.117 0.039 0.000 1.001 93 I CA -2.479 58.868 61.300 0.080 0.000 1.193 93 I CB 1.750 39.860 38.000 0.184 0.000 1.345 93 I HN 0.361 8.571 8.210 -0.000 0.000 0.461 94 P HA 0.107 4.527 4.420 -0.000 0.000 0.272 94 P C -2.088 175.212 177.300 0.000 0.000 1.223 94 P CA -1.348 61.750 63.100 -0.003 0.000 0.784 94 P CB 0.196 31.889 31.700 -0.012 0.000 0.923 95 P HA -0.210 4.210 4.420 -0.000 0.000 0.217 95 P C 1.272 178.560 177.300 -0.019 0.000 1.148 95 P CA 1.743 64.842 63.100 -0.001 0.000 0.828 95 P CB -0.143 31.562 31.700 0.009 0.000 0.783 96 E N 0.361 120.550 120.200 -0.017 0.000 2.338 96 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 96 E C 1.605 178.181 176.600 -0.040 0.000 1.007 96 E CA 0.807 57.193 56.400 -0.023 0.000 0.849 96 E CB -0.771 28.920 29.700 -0.016 0.000 0.774 96 E HN 0.363 8.723 8.360 -0.000 0.000 0.506 97 L N -0.019 121.177 121.223 -0.045 0.000 2.857 97 L HA 0.400 4.739 4.340 -0.001 0.000 0.249 97 L C 1.099 177.900 176.870 -0.117 0.000 1.172 97 L CA 0.056 54.859 54.840 -0.060 0.000 0.980 97 L CB 0.460 42.502 42.059 -0.028 0.000 1.299 97 L HN 0.144 8.374 8.230 -0.000 0.000 0.535 98 A N -1.173 121.549 122.820 -0.164 0.000 2.446 98 A HA 0.313 4.633 4.320 -0.001 0.000 0.199 98 A C 0.200 177.479 177.584 -0.508 0.000 1.677 98 A CA -0.010 51.803 52.037 -0.374 0.000 1.600 98 A CB -0.104 18.765 19.000 -0.218 0.000 1.583 98 A HN 0.108 8.258 8.150 -0.000 0.000 0.551 99 Y N 1.238 121.513 120.300 -0.041 0.000 2.555 99 Y HA 0.428 4.977 4.550 -0.001 0.000 0.259 99 Y C 1.724 177.595 175.900 -0.049 0.000 1.179 99 Y CA -0.024 58.040 58.100 -0.060 0.000 1.230 99 Y CB -0.286 38.120 38.460 -0.089 0.000 1.146 99 Y HN 0.925 9.205 8.280 -0.000 0.000 0.526 100 G N 0.856 109.685 108.800 0.048 0.000 2.582 100 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.300 100 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.300 100 G C 0.640 175.560 174.900 0.033 0.000 1.300 100 G CA 0.764 45.881 45.100 0.028 0.000 0.959 100 G HN 0.311 8.601 8.290 -0.000 0.000 0.548 101 D N -0.092 120.319 120.400 0.018 0.000 2.312 101 D HA 0.012 4.652 4.640 -0.001 0.000 0.211 101 D C 2.305 178.609 176.300 0.006 0.000 0.964 101 D CA 0.957 54.963 54.000 0.009 0.000 0.877 101 D CB -0.095 40.706 40.800 0.003 0.000 0.924 101 D HN 0.475 8.845 8.370 -0.000 0.000 0.515 102 R N 0.326 120.835 120.500 0.014 0.000 2.119 102 R HA 0.077 4.416 4.340 -0.001 0.000 0.222 102 R C 1.035 177.323 176.300 -0.020 0.000 1.088 102 R CA 1.039 57.138 56.100 -0.001 0.000 0.984 102 R CB 0.018 30.321 30.300 0.004 0.000 0.884 102 R HN 0.146 8.416 8.270 -0.000 0.000 0.447 103 G N -0.496 108.305 108.800 0.002 0.000 2.698 103 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.233 103 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.233 103 G C -0.829 173.962 174.900 -0.182 0.000 1.352 103 G CA -0.307 44.761 45.100 -0.053 0.000 0.879 103 G HN 0.651 8.941 8.290 -0.000 0.000 0.567 104 A N -1.359 121.265 122.820 -0.326 0.000 2.454 104 A HA 0.929 5.248 4.320 -0.001 0.000 0.302 104 A C 1.393 178.802 177.584 -0.293 0.000 1.079 104 A CA 0.924 52.675 52.037 -0.478 0.000 0.731 104 A CB 1.240 19.658 19.000 -0.970 0.000 1.299 104 A HN 2.863 11.013 8.150 -0.000 0.000 0.413 105 G N 0.265 108.924 108.800 -0.235 0.000 2.483 105 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.309 105 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.309 105 G C 0.763 175.599 174.900 -0.106 0.000 0.908 105 G CA 0.751 45.765 45.100 -0.144 0.000 0.943 105 G HN 0.977 9.267 8.290 -0.000 0.000 0.511 106 c N -1.333 117.206 118.600 -0.102 0.000 2.946 106 c HA 0.604 5.173 4.570 -0.001 0.000 0.257 106 c C 1.528 175.587 174.090 -0.052 0.000 1.644 106 c CA 0.494 56.780 56.329 -0.072 0.000 1.918 106 c CB 0.992 43.464 42.510 -0.063 0.000 2.002 106 c HN 0.761 8.991 8.230 -0.000 0.000 0.635 107 K N -1.708 118.669 120.400 -0.038 0.000 1.741 107 K HA 0.162 4.481 4.320 -0.001 0.000 0.304 107 K C 1.070 177.657 176.600 -0.022 0.000 1.040 107 K CA 0.501 56.770 56.287 -0.029 0.000 0.487 107 K CB -0.878 31.607 32.500 -0.026 0.000 3.268 107 K HN 0.651 8.901 8.250 -0.000 0.000 1.149 108 G N -0.135 108.655 108.800 -0.017 0.000 2.439 108 G HA2 0.070 4.030 3.960 -0.001 0.000 0.212 108 G HA3 0.070 4.030 3.960 -0.001 0.000 0.212 108 G C 1.133 176.026 174.900 -0.012 0.000 1.199 108 G CA 1.462 46.554 45.100 -0.013 0.000 0.807 108 G HN 0.487 8.777 8.290 -0.000 0.000 0.537 109 G N -0.915 107.878 108.800 -0.011 0.000 2.826 109 G HA2 0.377 4.337 3.960 -0.001 0.000 0.197 109 G HA3 0.377 4.337 3.960 -0.001 0.000 0.197 109 G C 0.379 175.273 174.900 -0.010 0.000 1.072 109 G CA 0.601 45.696 45.100 -0.009 0.000 0.733 109 G HN 0.388 8.678 8.290 -0.000 0.000 0.674 110 S N -0.867 114.827 115.700 -0.010 0.000 2.568 110 S HA 0.569 5.038 4.470 -0.001 0.000 0.302 110 S C -1.103 173.486 174.600 -0.018 0.000 1.082 110 S CA -0.572 57.621 58.200 -0.011 0.000 1.009 110 S CB 2.190 65.387 63.200 -0.006 0.000 1.069 110 S HN 0.389 8.699 8.310 -0.000 0.000 0.500 111 c N 2.950 121.537 118.600 -0.022 0.000 2.456 111 c HA 0.621 5.190 4.570 -0.001 0.000 0.325 111 c C 1.265 175.332 174.090 -0.039 0.000 1.217 111 c CA -0.568 55.739 56.329 -0.037 0.000 1.687 111 c CB 0.365 42.849 42.510 -0.044 0.000 2.270 111 c HN 0.919 9.149 8.230 -0.000 0.000 0.499 112 L N 4.399 125.589 121.223 -0.054 0.000 2.121 112 L HA 0.474 4.813 4.340 -0.001 0.000 0.200 112 L C 0.930 177.740 176.870 -0.100 0.000 1.077 112 L CA 1.712 56.522 54.840 -0.049 0.000 0.766 112 L CB -0.339 41.706 42.059 -0.023 0.000 0.931 112 L HN 0.687 8.917 8.230 -0.000 0.000 0.452 113 I N 1.749 122.207 120.570 -0.188 0.000 2.268 113 I HA 0.172 4.341 4.170 -0.001 0.000 0.290 113 I C -2.051 173.976 176.117 -0.150 0.000 1.125 113 I CA -1.790 59.358 61.300 -0.253 0.000 1.236 113 I CB 0.453 38.187 38.000 -0.443 0.000 1.469 113 I HN 0.079 8.289 8.210 -0.000 0.000 0.512 114 P HA 0.055 4.475 4.420 -0.000 0.000 0.269 114 P C -2.381 174.896 177.300 -0.039 0.000 1.217 114 P CA -0.730 62.338 63.100 -0.054 0.000 0.783 114 P CB -0.135 31.547 31.700 -0.031 0.000 0.898 115 P HA -0.012 4.408 4.420 -0.000 0.000 0.266 115 P C -0.040 177.259 177.300 -0.001 0.000 1.193 115 P CA 1.180 64.274 63.100 -0.010 0.000 0.770 115 P CB -0.045 31.648 31.700 -0.011 0.000 0.836 116 A N 1.217 124.042 122.820 0.009 0.000 2.832 116 A HA -0.195 4.124 4.320 -0.001 0.000 0.280 116 A C 0.517 178.106 177.584 0.010 0.000 1.464 116 A CA 0.894 52.936 52.037 0.009 0.000 0.804 116 A CB -2.496 16.506 19.000 0.004 0.000 1.020 116 A HN 0.396 8.546 8.150 -0.000 0.000 0.563 117 S N -0.570 115.138 115.700 0.013 0.000 2.513 117 S HA 0.472 4.941 4.470 -0.001 0.000 0.276 117 S C 0.499 175.116 174.600 0.027 0.000 1.254 117 S CA -0.239 57.969 58.200 0.013 0.000 1.053 117 S CB 1.563 64.757 63.200 -0.009 0.000 0.958 117 S HN 0.714 9.024 8.310 -0.000 0.000 0.491 118 V N 5.079 125.010 119.914 0.029 0.000 2.583 118 V HA 0.286 4.405 4.120 -0.001 0.000 0.287 118 V C 0.043 176.181 176.094 0.073 0.000 1.051 118 V CA -0.236 62.087 62.300 0.038 0.000 1.010 118 V CB 0.623 32.456 31.823 0.018 0.000 0.988 118 V HN 0.667 8.857 8.190 -0.000 0.000 0.478 119 L N 5.936 127.230 121.223 0.119 0.000 2.334 119 L HA 0.606 4.946 4.340 -0.001 0.000 0.276 119 L C -0.657 176.317 176.870 0.172 0.000 1.014 119 L CA -0.565 54.383 54.840 0.180 0.000 0.815 119 L CB 1.765 44.019 42.059 0.325 0.000 1.268 119 L HN 0.404 8.634 8.230 -0.000 0.000 0.428 120 L N 2.930 124.197 121.223 0.072 0.000 2.333 120 L HA 0.549 4.888 4.340 -0.001 0.000 0.280 120 L C -1.128 175.714 176.870 -0.047 0.000 1.004 120 L CA -0.218 54.683 54.840 0.102 0.000 0.820 120 L CB 1.614 43.740 42.059 0.111 0.000 1.247 120 L HN 0.368 8.598 8.230 -0.000 0.000 0.416 121 F N 0.766 120.852 119.950 0.226 0.000 2.565 121 F HA 0.371 4.897 4.527 -0.001 0.000 0.313 121 F C -0.282 175.617 175.800 0.164 0.000 1.091 121 F CA -0.731 57.399 58.000 0.217 0.000 0.915 121 F CB 2.139 41.283 39.000 0.240 0.000 1.208 121 F HN 0.309 8.609 8.300 -0.000 0.000 0.453 122 D N 3.159 123.782 120.400 0.373 0.000 2.381 122 D HA 0.500 5.140 4.640 -0.001 0.000 0.235 122 D C -0.706 175.763 176.300 0.281 0.000 1.068 122 D CA 0.041 54.198 54.000 0.261 0.000 0.832 122 D CB 1.210 42.133 40.800 0.205 0.000 1.101 122 D HN 0.265 8.635 8.370 -0.000 0.000 0.515 123 I N 2.405 123.072 120.570 0.162 0.000 2.404 123 I HA 0.231 4.400 4.170 -0.001 0.000 0.293 123 I C 0.074 176.273 176.117 0.136 0.000 0.992 123 I CA -0.708 60.642 61.300 0.084 0.000 1.149 123 I CB 1.589 39.464 38.000 -0.209 0.000 1.315 123 I HN 0.038 8.248 8.210 -0.000 0.000 0.446 124 E N 6.615 126.939 120.200 0.207 0.000 2.101 124 E HA 0.121 4.471 4.350 -0.001 0.000 0.260 124 E C -1.088 175.663 176.600 0.251 0.000 0.897 124 E CA -0.444 56.094 56.400 0.229 0.000 0.744 124 E CB 1.619 31.491 29.700 0.287 0.000 1.140 124 E HN 0.523 8.883 8.360 -0.000 0.000 0.419 125 Y N 5.446 125.771 120.300 0.042 0.000 2.613 125 Y HA 0.017 4.566 4.550 -0.001 0.000 0.354 125 Y C 0.921 176.827 175.900 0.009 0.000 1.063 125 Y CA -0.703 57.396 58.100 -0.002 0.000 1.384 125 Y CB 0.308 38.735 38.460 -0.055 0.000 1.199 125 Y HN 0.434 8.714 8.280 -0.000 0.000 0.517 126 I N 4.838 125.508 120.570 0.167 0.000 2.353 126 I HA -0.047 4.122 4.170 -0.001 0.000 0.248 126 I C 1.596 177.609 176.117 -0.174 0.000 1.119 126 I CA 1.840 63.160 61.300 0.033 0.000 1.417 126 I CB -1.331 36.733 38.000 0.108 0.000 1.078 126 I HN 0.939 9.149 8.210 -0.000 0.000 0.421 127 G N 0.018 108.724 108.800 -0.157 0.000 2.246 127 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.196 127 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.196 127 G C -0.043 174.884 174.900 0.046 0.000 1.180 127 G CA 0.002 44.926 45.100 -0.293 0.000 1.291 127 G HN -0.018 8.272 8.290 -0.000 0.000 0.508 128 K N -0.545 119.839 120.400 -0.027 0.000 1.752 128 K HA 0.467 4.786 4.320 -0.001 0.000 0.096 128 K C 0.440 177.022 176.600 -0.030 0.000 1.304 128 K CA 1.427 57.712 56.287 -0.004 0.000 0.294 128 K CB -0.941 31.565 32.500 0.011 0.000 3.346 128 K HN 2.668 10.918 8.250 -0.000 0.000 0.678 129 A N 0.000 122.779 122.820 -0.068 0.000 2.254 129 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 129 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 129 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 129 A HN 0.000 8.150 8.150 -0.000 0.000 0.486