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 1rg8_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHFNLPPG NYKKPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL DATA SEQUENCE SAESVGEVYI KSTETGQYLA MDTDGLLYGS QTPNEECLFL ERLEENHYNT DATA SEQUENCE YISKKHAEKN WFVGLKKNGS CKRGPRTHYG QKAILFLPLP V 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 -3 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 -3 H C 0.000 175.148 175.328 -0.300 0.000 0.993 -3 H CA 0.000 55.928 56.048 -0.199 0.000 1.023 -3 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 -2 H N 0.398 119.505 119.070 0.062 0.000 2.563 -2 H HA 0.131 4.687 4.556 -0.001 0.000 0.264 -2 H C 0.054 175.095 175.328 -0.479 0.000 0.957 -2 H CA 0.754 56.681 56.048 -0.200 0.000 1.173 -2 H CB 0.681 30.284 29.762 -0.265 0.000 1.420 -2 H HN 0.414 8.694 8.280 -0.000 0.000 0.551 -1 H N -0.387 118.845 119.070 0.270 0.000 2.928 -1 H HA 0.131 4.687 4.556 -0.001 0.000 0.371 -1 H C 0.033 175.492 175.328 0.219 0.000 1.186 -1 H CA -0.747 55.473 56.048 0.287 0.000 1.134 -1 H CB 1.533 31.447 29.762 0.254 0.000 1.824 -1 H HN 0.382 8.662 8.280 -0.000 0.000 0.554 0 H N -0.726 118.525 119.070 0.303 0.000 2.711 0 H HA 0.069 4.625 4.556 -0.001 0.000 0.381 0 H C -0.478 175.029 175.328 0.297 0.000 1.535 0 H CA 0.018 56.204 56.048 0.229 0.000 1.470 0 H CB 0.647 30.514 29.762 0.175 0.000 1.551 0 H HN 0.389 8.669 8.280 -0.000 0.000 0.613 1 F N -0.023 119.896 119.950 -0.052 0.000 2.810 1 F HA 0.293 4.820 4.527 -0.001 0.000 0.353 1 F C -0.698 175.105 175.800 0.005 0.000 1.227 1 F CA -0.757 57.173 58.000 -0.117 0.000 1.210 1 F CB 0.006 38.952 39.000 -0.092 0.000 1.039 1 F HN 0.508 8.808 8.300 -0.000 0.000 0.509 2 N N 2.883 121.678 118.700 0.158 0.000 2.442 2 N HA 0.274 5.013 4.740 -0.001 0.000 0.265 2 N C -0.577 174.890 175.510 -0.073 0.000 1.138 2 N CA 0.243 53.365 53.050 0.120 0.000 0.956 2 N CB 1.395 40.054 38.487 0.286 0.000 1.067 2 N HN 0.264 8.644 8.380 -0.000 0.000 0.474 3 L N 3.594 124.718 121.223 -0.165 0.000 2.331 3 L HA 0.522 4.862 4.340 -0.001 0.000 0.275 3 L C -1.969 174.840 176.870 -0.101 0.000 1.022 3 L CA -1.917 52.796 54.840 -0.213 0.000 0.812 3 L CB 1.393 43.266 42.059 -0.311 0.000 1.257 3 L HN 0.237 8.467 8.230 -0.000 0.000 0.435 4 P HA 0.233 4.653 4.420 -0.000 0.000 0.276 4 P C -2.203 175.049 177.300 -0.081 0.000 1.252 4 P CA -1.226 61.836 63.100 -0.064 0.000 0.802 4 P CB 0.073 31.740 31.700 -0.054 0.000 1.035 5 P HA 0.097 4.517 4.420 -0.000 0.000 0.245 5 P C 0.860 178.101 177.300 -0.100 0.000 1.203 5 P CA 0.364 63.419 63.100 -0.075 0.000 0.792 5 P CB 0.177 31.847 31.700 -0.050 0.000 0.997 6 G N 1.521 110.253 108.800 -0.113 0.000 2.529 6 G HA2 0.291 4.250 3.960 -0.001 0.000 0.277 6 G HA3 0.291 4.250 3.960 -0.001 0.000 0.277 6 G C -0.096 174.644 174.900 -0.267 0.000 1.383 6 G CA -0.146 44.868 45.100 -0.144 0.000 1.050 6 G HN 0.447 8.737 8.290 -0.000 0.000 0.526 7 N N -4.230 114.270 118.700 -0.333 0.000 3.039 7 N HA 0.329 5.068 4.740 -0.001 0.000 0.257 7 N C -1.059 174.183 175.510 -0.446 0.000 1.497 7 N CA -0.899 51.856 53.050 -0.493 0.000 0.861 7 N CB 0.706 39.053 38.487 -0.233 0.000 1.479 7 N HN 0.302 8.682 8.380 -0.000 0.000 0.547 8 Y N -0.774 119.539 120.300 0.021 0.000 2.636 8 Y HA 0.468 5.018 4.550 -0.000 0.000 0.260 8 Y C 1.159 177.069 175.900 0.017 0.000 1.177 8 Y CA -0.516 57.598 58.100 0.024 0.000 1.209 8 Y CB 0.265 38.744 38.460 0.032 0.000 1.166 8 Y HN 0.481 8.761 8.280 -0.000 0.000 0.531 9 K N 0.750 121.203 120.400 0.088 0.000 2.148 9 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 9 K C 0.359 176.991 176.600 0.053 0.000 1.050 9 K CA 1.076 57.402 56.287 0.065 0.000 0.942 9 K CB 0.189 32.706 32.500 0.028 0.000 0.724 9 K HN 0.173 8.423 8.250 -0.000 0.000 0.446 10 K N 0.568 120.996 120.400 0.046 0.000 2.328 10 K HA 0.321 4.641 4.320 -0.001 0.000 0.246 10 K C -2.708 173.914 176.600 0.037 0.000 0.955 10 K CA -2.403 53.902 56.287 0.030 0.000 0.817 10 K CB 1.703 34.211 32.500 0.013 0.000 1.208 10 K HN -0.234 8.016 8.250 -0.000 0.000 0.432 11 P HA 0.118 4.538 4.420 -0.000 0.000 0.272 11 P C -0.972 176.334 177.300 0.010 0.000 1.240 11 P CA -0.248 62.858 63.100 0.010 0.000 0.791 11 P CB 0.596 32.287 31.700 -0.015 0.000 0.978 12 K N 0.299 120.705 120.400 0.010 0.000 2.509 12 K HA 0.519 4.839 4.320 -0.001 0.000 0.266 12 K C -0.576 176.032 176.600 0.013 0.000 0.987 12 K CA -0.806 55.495 56.287 0.023 0.000 0.868 12 K CB 1.547 34.082 32.500 0.058 0.000 1.421 12 K HN 0.359 8.609 8.250 -0.000 0.000 0.444 13 L N 1.901 123.147 121.223 0.039 0.000 2.307 13 L HA 0.485 4.825 4.340 -0.001 0.000 0.282 13 L C -0.008 177.006 176.870 0.239 0.000 1.051 13 L CA -0.874 54.023 54.840 0.096 0.000 0.804 13 L CB 0.488 42.554 42.059 0.011 0.000 1.197 13 L HN 0.262 8.492 8.230 -0.000 0.000 0.431 14 L N 3.851 125.236 121.223 0.270 0.000 2.272 14 L HA 0.309 4.649 4.340 -0.001 0.000 0.284 14 L C -0.777 176.441 176.870 0.581 0.000 1.045 14 L CA -0.471 54.568 54.840 0.331 0.000 0.842 14 L CB 0.577 42.628 42.059 -0.013 0.000 1.224 14 L HN 0.478 8.708 8.230 -0.000 0.000 0.430 15 Y N 3.830 124.396 120.300 0.443 0.000 2.350 15 Y HA 0.257 4.807 4.550 -0.001 0.000 0.340 15 Y C -0.094 175.865 175.900 0.097 0.000 1.006 15 Y CA -0.496 57.729 58.100 0.209 0.000 1.166 15 Y CB 1.179 39.715 38.460 0.127 0.000 1.168 15 Y HN 0.566 8.846 8.280 -0.000 0.000 0.502 16 C N 7.009 125.905 119.300 -0.673 0.000 2.265 16 C HA 0.279 4.738 4.460 -0.001 0.000 0.332 16 C C 1.660 176.080 174.990 -0.950 0.000 1.248 16 C CA 0.265 58.768 59.018 -0.858 0.000 1.727 16 C CB -1.005 26.274 27.740 -0.768 0.000 2.348 16 C HN 1.087 9.317 8.230 -0.000 0.000 0.519 17 S N 4.642 119.960 115.700 -0.637 0.000 2.419 17 S HA -0.210 4.260 4.470 -0.001 0.000 0.235 17 S C 1.662 176.075 174.600 -0.312 0.000 1.019 17 S CA 2.049 60.035 58.200 -0.357 0.000 0.982 17 S CB -0.508 62.589 63.200 -0.172 0.000 0.789 17 S HN 0.896 9.206 8.310 -0.000 0.000 0.490 18 N N 2.497 120.986 118.700 -0.350 0.000 2.013 18 N HA -0.027 4.713 4.740 -0.001 0.000 0.195 18 N C 1.650 177.065 175.510 -0.159 0.000 1.051 18 N CA 2.157 55.064 53.050 -0.239 0.000 0.851 18 N CB -1.076 37.257 38.487 -0.257 0.000 1.044 18 N HN 0.516 8.896 8.380 -0.000 0.000 0.422 19 G N -2.696 106.036 108.800 -0.113 0.000 3.159 19 G HA2 0.334 4.293 3.960 -0.001 0.000 0.232 19 G HA3 0.334 4.293 3.960 -0.001 0.000 0.232 19 G C 0.543 175.282 174.900 -0.269 0.000 1.116 19 G CA 0.257 45.332 45.100 -0.041 0.000 0.767 19 G HN 0.689 8.979 8.290 -0.000 0.000 0.547 20 G N 0.167 108.722 108.800 -0.408 0.000 2.256 20 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.272 20 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.272 20 G C -0.172 174.327 174.900 -0.668 0.000 1.076 20 G CA 0.139 44.922 45.100 -0.529 0.000 0.882 20 G HN 0.724 9.014 8.290 -0.000 0.000 0.497 21 H N -1.393 117.374 119.070 -0.505 0.000 2.533 21 H HA 0.679 5.235 4.556 -0.001 0.000 0.343 21 H C 0.018 175.106 175.328 -0.400 0.000 1.160 21 H CA -0.667 55.170 56.048 -0.352 0.000 1.218 21 H CB 0.853 30.519 29.762 -0.160 0.000 1.566 21 H HN 0.145 8.425 8.280 -0.000 0.000 0.522 22 F N 1.412 121.491 119.950 0.215 0.000 2.394 22 F HA 0.161 4.687 4.527 -0.001 0.000 0.340 22 F C 0.150 176.049 175.800 0.165 0.000 1.105 22 F CA -0.900 57.223 58.000 0.205 0.000 1.124 22 F CB 0.508 39.613 39.000 0.175 0.000 1.145 22 F HN 0.277 8.577 8.300 -0.000 0.000 0.505 23 L N 4.433 125.849 121.223 0.322 0.000 2.455 23 L HA 0.246 4.586 4.340 -0.001 0.000 0.272 23 L C -0.043 176.897 176.870 0.117 0.000 1.174 23 L CA 0.392 55.327 54.840 0.159 0.000 0.869 23 L CB 0.094 42.160 42.059 0.012 0.000 1.130 23 L HN 0.700 8.930 8.230 -0.000 0.000 0.474 24 R N 5.307 125.854 120.500 0.079 0.000 2.575 24 R HA 0.619 4.958 4.340 -0.001 0.000 0.293 24 R C -1.500 174.815 176.300 0.025 0.000 0.983 24 R CA -0.616 55.530 56.100 0.076 0.000 0.887 24 R CB 1.081 31.446 30.300 0.108 0.000 1.184 24 R HN 0.729 8.999 8.270 -0.000 0.000 0.445 25 I N 6.380 126.962 120.570 0.019 0.000 2.390 25 I HA 0.250 4.419 4.170 -0.001 0.000 0.283 25 I C -0.166 175.911 176.117 -0.067 0.000 1.016 25 I CA -0.627 60.659 61.300 -0.023 0.000 1.151 25 I CB 1.408 39.384 38.000 -0.040 0.000 1.293 25 I HN 0.437 8.647 8.210 -0.000 0.000 0.458 26 L N 7.395 128.546 121.223 -0.121 0.000 2.453 26 L HA 0.258 4.597 4.340 -0.001 0.000 0.261 26 L C -1.198 175.507 176.870 -0.275 0.000 1.179 26 L CA -1.394 53.266 54.840 -0.301 0.000 0.813 26 L CB 0.595 42.544 42.059 -0.185 0.000 1.110 26 L HN 0.295 8.525 8.230 -0.000 0.000 0.466 27 P HA -0.185 4.235 4.420 -0.000 0.000 0.217 27 P C 0.533 177.781 177.300 -0.088 0.000 1.148 27 P CA 1.161 64.151 63.100 -0.183 0.000 0.828 27 P CB -0.021 31.588 31.700 -0.153 0.000 0.783 28 D N -2.022 118.330 120.400 -0.080 0.000 2.336 28 D HA 0.084 4.724 4.640 -0.001 0.000 0.229 28 D C 1.384 177.680 176.300 -0.006 0.000 1.061 28 D CA 0.575 54.555 54.000 -0.033 0.000 0.875 28 D CB -0.901 39.881 40.800 -0.030 0.000 0.904 28 D HN 0.250 8.620 8.370 -0.000 0.000 0.525 29 G N -0.684 108.112 108.800 -0.006 0.000 2.194 29 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 29 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 29 G C 0.454 175.386 174.900 0.053 0.000 0.987 29 G CA 0.177 45.305 45.100 0.047 0.000 0.635 29 G HN 0.458 8.748 8.290 -0.000 0.000 0.520 30 T N 0.935 115.496 114.554 0.012 0.000 2.940 30 T HA 0.456 4.805 4.350 -0.001 0.000 0.309 30 T C 0.316 175.018 174.700 0.002 0.000 1.056 30 T CA 0.485 62.592 62.100 0.011 0.000 1.137 30 T CB 2.157 71.019 68.868 -0.010 0.000 0.976 30 T HN 0.633 8.873 8.240 -0.000 0.000 0.547 31 V N 4.511 124.432 119.914 0.011 0.000 2.540 31 V HA 0.631 4.751 4.120 -0.001 0.000 0.302 31 V C -0.396 175.694 176.094 -0.007 0.000 1.035 31 V CA -0.815 61.484 62.300 -0.002 0.000 0.873 31 V CB 1.858 33.678 31.823 -0.005 0.000 0.992 31 V HN 1.109 9.299 8.190 -0.000 0.000 0.428 32 D N 2.887 123.284 120.400 -0.006 0.000 2.946 32 D HA 0.613 5.252 4.640 -0.001 0.000 0.337 32 D C -0.259 176.040 176.300 -0.001 0.000 1.332 32 D CA -0.211 53.776 54.000 -0.020 0.000 0.935 32 D CB 1.492 42.278 40.800 -0.024 0.000 1.440 32 D HN 0.733 9.103 8.370 -0.000 0.000 0.540 33 G N -1.721 107.055 108.800 -0.040 0.000 2.519 33 G HA2 0.567 4.526 3.960 -0.001 0.000 0.307 33 G HA3 0.567 4.526 3.960 -0.001 0.000 0.307 33 G C -1.295 173.687 174.900 0.136 0.000 1.266 33 G CA -0.529 44.589 45.100 0.031 0.000 0.970 33 G HN 0.534 8.824 8.290 -0.000 0.000 0.481 34 T N -0.744 113.987 114.554 0.295 0.000 2.916 34 T HA 0.415 4.765 4.350 -0.001 0.000 0.305 34 T C 0.639 175.548 174.700 0.348 0.000 1.119 34 T CA -0.693 61.606 62.100 0.331 0.000 1.008 34 T CB 1.509 70.519 68.868 0.236 0.000 1.129 34 T HN 0.401 8.641 8.240 -0.000 0.000 0.480 35 R N 1.375 122.002 120.500 0.213 0.000 2.317 35 R HA 0.123 4.463 4.340 -0.001 0.000 0.208 35 R C -0.227 176.240 176.300 0.278 0.000 0.914 35 R CA -0.154 56.017 56.100 0.118 0.000 1.060 35 R CB 0.123 30.386 30.300 -0.061 0.000 1.015 35 R HN 0.493 8.763 8.270 -0.000 0.000 0.498 36 D N 1.421 121.975 120.400 0.257 0.000 2.374 36 D HA 0.020 4.659 4.640 -0.001 0.000 0.240 36 D C 0.823 177.215 176.300 0.154 0.000 1.229 36 D CA 0.017 54.123 54.000 0.176 0.000 0.895 36 D CB 0.616 41.485 40.800 0.115 0.000 1.046 36 D HN -0.128 8.242 8.370 -0.000 0.000 0.498 37 R N 1.944 122.517 120.500 0.122 0.000 2.285 37 R HA -0.082 4.257 4.340 -0.001 0.000 0.213 37 R C 1.495 177.725 176.300 -0.117 0.000 1.068 37 R CA 0.834 56.873 56.100 -0.101 0.000 1.004 37 R CB 0.136 30.401 30.300 -0.058 0.000 0.873 37 R HN 0.458 8.728 8.270 -0.000 0.000 0.467 38 S N -0.379 115.296 115.700 -0.041 0.000 2.593 38 S HA -0.032 4.438 4.470 -0.001 0.000 0.217 38 S C 0.458 175.023 174.600 -0.058 0.000 0.966 38 S CA -0.361 57.809 58.200 -0.051 0.000 0.914 38 S CB 0.059 63.245 63.200 -0.023 0.000 0.776 38 S HN 0.138 8.448 8.310 -0.000 0.000 0.523 39 D N 1.373 121.746 120.400 -0.044 0.000 2.443 39 D HA 0.026 4.666 4.640 -0.001 0.000 0.239 39 D C 0.444 176.671 176.300 -0.122 0.000 1.136 39 D CA 0.100 54.076 54.000 -0.039 0.000 0.879 39 D CB 0.867 41.688 40.800 0.036 0.000 1.195 39 D HN 0.248 8.618 8.370 -0.000 0.000 0.443 40 Q N 1.996 121.656 119.800 -0.233 0.000 2.403 40 Q HA -0.036 4.304 4.340 -0.001 0.000 0.203 40 Q C 0.390 176.097 176.000 -0.489 0.000 0.932 40 Q CA 0.604 56.179 55.803 -0.379 0.000 0.945 40 Q CB 0.040 28.502 28.738 -0.460 0.000 1.045 40 Q HN 0.586 8.856 8.270 -0.000 0.000 0.511 41 H N -0.534 118.521 119.070 -0.024 0.000 2.592 41 H HA 0.199 4.754 4.556 -0.001 0.000 0.279 41 H C 1.532 176.847 175.328 -0.022 0.000 1.089 41 H CA -0.100 55.934 56.048 -0.023 0.000 1.150 41 H CB 0.381 30.138 29.762 -0.008 0.000 1.575 41 H HN 0.182 8.462 8.280 -0.000 0.000 0.547 42 I N -2.042 118.544 120.570 0.026 0.000 3.956 42 I HA 0.190 4.359 4.170 -0.001 0.000 0.333 42 I C -0.318 175.775 176.117 -0.039 0.000 1.302 42 I CA -0.229 61.078 61.300 0.012 0.000 1.122 42 I CB 0.327 38.324 38.000 -0.006 0.000 1.013 42 I HN -0.102 8.108 8.210 -0.000 0.000 0.405 43 Q N 2.798 122.562 119.800 -0.061 0.000 2.307 43 Q HA 0.628 4.968 4.340 -0.001 0.000 0.259 43 Q C -1.032 174.935 176.000 -0.055 0.000 0.998 43 Q CA 0.441 56.203 55.803 -0.068 0.000 0.923 43 Q CB 1.635 30.325 28.738 -0.079 0.000 1.196 43 Q HN 0.435 8.705 8.270 -0.000 0.000 0.416 44 L N 2.060 123.251 121.223 -0.053 0.000 2.365 44 L HA 0.519 4.858 4.340 -0.001 0.000 0.273 44 L C -0.507 176.333 176.870 -0.050 0.000 1.000 44 L CA -1.201 53.598 54.840 -0.069 0.000 0.819 44 L CB 1.969 43.973 42.059 -0.092 0.000 1.284 44 L HN 0.424 8.654 8.230 -0.000 0.000 0.418 45 Q N 2.734 122.496 119.800 -0.063 0.000 2.348 45 Q HA 0.566 4.905 4.340 -0.001 0.000 0.265 45 Q C -1.479 174.504 176.000 -0.027 0.000 0.998 45 Q CA -0.342 55.442 55.803 -0.031 0.000 0.831 45 Q CB 1.514 30.227 28.738 -0.043 0.000 1.251 45 Q HN 0.434 8.704 8.270 -0.000 0.000 0.456 46 L N 2.394 123.637 121.223 0.033 0.000 2.379 46 L HA 0.740 5.079 4.340 -0.001 0.000 0.269 46 L C -0.213 176.595 176.870 -0.102 0.000 1.084 46 L CA 0.055 54.902 54.840 0.012 0.000 0.802 46 L CB 1.785 43.928 42.059 0.139 0.000 1.175 46 L HN 0.854 9.084 8.230 -0.000 0.000 0.448 47 S N 0.484 116.012 115.700 -0.286 0.000 2.541 47 S HA 0.884 5.354 4.470 -0.001 0.000 0.271 47 S C -0.946 173.316 174.600 -0.564 0.000 1.133 47 S CA -0.773 57.185 58.200 -0.403 0.000 0.876 47 S CB 1.604 64.766 63.200 -0.064 0.000 1.105 47 S HN 0.790 9.100 8.310 -0.000 0.000 0.470 48 A N 1.692 124.148 122.820 -0.608 0.000 2.276 48 A HA 0.635 4.955 4.320 -0.001 0.000 0.300 48 A C 0.886 178.352 177.584 -0.197 0.000 1.235 48 A CA -0.540 51.273 52.037 -0.374 0.000 0.867 48 A CB 0.269 19.171 19.000 -0.164 0.000 1.137 48 A HN 0.863 9.013 8.150 -0.000 0.000 0.527 49 E N 1.242 121.305 120.200 -0.228 0.000 2.102 49 E HA 0.078 4.427 4.350 -0.001 0.000 0.190 49 E C 0.179 176.722 176.600 -0.095 0.000 0.971 49 E CA 0.981 57.263 56.400 -0.198 0.000 0.821 49 E CB 0.308 29.790 29.700 -0.364 0.000 0.777 49 E HN 0.602 8.962 8.360 -0.000 0.000 0.460 50 S N -0.640 115.020 115.700 -0.067 0.000 2.661 50 S HA 0.350 4.819 4.470 -0.001 0.000 0.285 50 S C -0.547 174.081 174.600 0.047 0.000 1.138 50 S CA -0.752 57.449 58.200 0.001 0.000 0.855 50 S CB 2.408 65.615 63.200 0.011 0.000 1.136 50 S HN -0.112 8.198 8.310 -0.000 0.000 0.484 51 V N 2.231 122.207 119.914 0.104 0.000 2.509 51 V HA 0.336 4.456 4.120 -0.001 0.000 0.297 51 V C 1.468 177.666 176.094 0.173 0.000 1.014 51 V CA 1.650 64.044 62.300 0.157 0.000 1.127 51 V CB -0.250 31.706 31.823 0.223 0.000 0.925 51 V HN 1.359 9.549 8.190 -0.000 0.000 0.480 52 G N 3.752 112.599 108.800 0.078 0.000 2.184 52 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 52 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 52 G C 0.120 175.051 174.900 0.052 0.000 0.975 52 G CA 0.405 45.509 45.100 0.007 0.000 0.642 52 G HN 0.783 9.073 8.290 -0.000 0.000 0.536 53 E N -0.035 120.188 120.200 0.040 0.000 2.176 53 E HA 0.586 4.935 4.350 -0.001 0.000 0.267 53 E C 0.039 176.595 176.600 -0.073 0.000 0.893 53 E CA -0.513 55.883 56.400 -0.007 0.000 0.761 53 E CB 1.993 31.671 29.700 -0.036 0.000 1.133 53 E HN 0.758 9.118 8.360 -0.000 0.000 0.409 54 V N 1.370 121.269 119.914 -0.025 0.000 3.001 54 V HA 0.571 4.690 4.120 -0.001 0.000 0.314 54 V C -1.249 174.843 176.094 -0.002 0.000 1.099 54 V CA -0.861 61.396 62.300 -0.072 0.000 0.989 54 V CB 1.134 32.987 31.823 0.049 0.000 1.040 54 V HN 0.530 8.720 8.190 -0.000 0.000 0.434 55 Y N 2.124 122.458 120.300 0.058 0.000 2.352 55 Y HA 0.738 5.287 4.550 -0.001 0.000 0.326 55 Y C 0.284 176.207 175.900 0.039 0.000 1.166 55 Y CA -1.485 56.699 58.100 0.141 0.000 1.182 55 Y CB 1.506 40.098 38.460 0.221 0.000 1.216 55 Y HN 0.561 8.841 8.280 -0.000 0.000 0.474 56 I N 3.236 123.927 120.570 0.202 0.000 2.420 56 I HA 0.323 4.492 4.170 -0.001 0.000 0.282 56 I C -0.517 175.532 176.117 -0.113 0.000 1.019 56 I CA -0.655 60.616 61.300 -0.048 0.000 1.130 56 I CB 1.228 39.084 38.000 -0.241 0.000 1.262 56 I HN 0.397 8.607 8.210 -0.000 0.000 0.454 57 K N 4.236 124.521 120.400 -0.193 0.000 2.270 57 K HA 0.425 4.745 4.320 -0.001 0.000 0.255 57 K C -0.292 176.178 176.600 -0.217 0.000 0.936 57 K CA -0.470 55.612 56.287 -0.342 0.000 0.809 57 K CB 2.010 34.205 32.500 -0.508 0.000 1.131 57 K HN 0.513 8.763 8.250 -0.000 0.000 0.427 58 S N 1.958 117.543 115.700 -0.192 0.000 2.498 58 S HA -0.016 4.453 4.470 -0.001 0.000 0.281 58 S C 1.296 175.835 174.600 -0.102 0.000 1.265 58 S CA 0.036 58.172 58.200 -0.106 0.000 1.071 58 S CB 0.545 63.709 63.200 -0.060 0.000 0.894 58 S HN 0.736 9.046 8.310 -0.000 0.000 0.491 59 T N 2.175 116.684 114.554 -0.074 0.000 2.904 59 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 59 T C 1.466 176.139 174.700 -0.044 0.000 1.059 59 T CA 1.087 63.147 62.100 -0.066 0.000 1.137 59 T CB -0.350 68.483 68.868 -0.058 0.000 0.879 59 T HN 0.649 8.889 8.240 -0.000 0.000 0.467 60 E N 1.963 122.149 120.200 -0.023 0.000 2.106 60 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 60 E C 2.203 178.822 176.600 0.032 0.000 0.984 60 E CA 1.862 58.262 56.400 0.000 0.000 0.806 60 E CB -0.363 29.337 29.700 -0.001 0.000 0.750 60 E HN 0.779 9.139 8.360 -0.000 0.000 0.458 61 T N -5.174 109.402 114.554 0.036 0.000 2.971 61 T HA 0.355 4.705 4.350 -0.001 0.000 0.252 61 T C 1.537 176.227 174.700 -0.017 0.000 1.022 61 T CA 0.503 62.617 62.100 0.024 0.000 0.980 61 T CB 0.602 69.488 68.868 0.029 0.000 1.044 61 T HN 0.296 8.537 8.240 -0.000 0.000 0.501 62 G N 1.362 110.125 108.800 -0.061 0.000 2.176 62 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 62 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 62 G C -0.059 174.747 174.900 -0.158 0.000 0.979 62 G CA 0.145 45.178 45.100 -0.111 0.000 0.641 62 G HN 0.701 8.991 8.290 -0.000 0.000 0.530 63 Q N -0.521 119.218 119.800 -0.101 0.000 2.373 63 Q HA 0.492 4.832 4.340 -0.001 0.000 0.255 63 Q C -0.511 175.389 176.000 -0.167 0.000 0.980 63 Q CA -0.116 55.658 55.803 -0.049 0.000 0.882 63 Q CB 0.561 29.291 28.738 -0.014 0.000 1.249 63 Q HN 0.418 8.688 8.270 -0.000 0.000 0.438 64 Y N 0.935 121.171 120.300 -0.107 0.000 2.323 64 Y HA 0.217 4.767 4.550 -0.001 0.000 0.331 64 Y C 0.010 175.831 175.900 -0.132 0.000 1.092 64 Y CA -0.826 57.201 58.100 -0.123 0.000 1.150 64 Y CB 0.719 39.074 38.460 -0.175 0.000 1.200 64 Y HN 0.501 8.781 8.280 -0.000 0.000 0.472 65 L N 3.370 124.606 121.223 0.022 0.000 2.490 65 L HA 0.496 4.836 4.340 -0.001 0.000 0.274 65 L C -0.161 176.767 176.870 0.097 0.000 1.201 65 L CA 0.373 55.194 54.840 -0.031 0.000 0.869 65 L CB -0.230 41.742 42.059 -0.145 0.000 1.123 65 L HN 0.747 8.977 8.230 -0.000 0.000 0.484 66 A N 6.212 128.963 122.820 -0.114 0.000 2.572 66 A HA 0.703 5.022 4.320 -0.001 0.000 0.295 66 A C -1.175 176.406 177.584 -0.004 0.000 1.072 66 A CA -0.676 51.267 52.037 -0.156 0.000 0.691 66 A CB 1.372 19.915 19.000 -0.762 0.000 1.291 66 A HN 0.747 8.897 8.150 -0.000 0.000 0.404 67 M N 2.530 122.276 119.600 0.244 0.000 2.190 67 M HA 0.418 4.897 4.480 -0.001 0.000 0.312 67 M C -0.852 175.715 176.300 0.445 0.000 0.990 67 M CA -0.607 54.911 55.300 0.363 0.000 0.927 67 M CB 1.138 33.985 32.600 0.412 0.000 1.571 67 M HN 0.964 9.254 8.290 -0.000 0.000 0.427 68 D N 2.043 122.715 120.400 0.453 0.000 2.447 68 D HA 0.053 4.693 4.640 -0.001 0.000 0.265 68 D C 0.708 177.188 176.300 0.299 0.000 1.250 68 D CA -0.228 53.980 54.000 0.347 0.000 1.046 68 D CB 0.392 41.269 40.800 0.127 0.000 1.095 68 D HN 0.581 8.951 8.370 -0.000 0.000 0.555 69 T N -1.800 112.901 114.554 0.246 0.000 3.007 69 T HA -0.087 4.263 4.350 -0.001 0.000 0.270 69 T C 0.434 175.265 174.700 0.219 0.000 1.107 69 T CA 0.862 63.123 62.100 0.268 0.000 1.118 69 T CB -0.398 68.585 68.868 0.191 0.000 0.889 69 T HN 0.306 8.546 8.240 -0.000 0.000 0.506 70 D N -0.075 120.387 120.400 0.103 0.000 2.368 70 D HA 0.286 4.926 4.640 -0.001 0.000 0.218 70 D C 1.392 177.545 176.300 -0.244 0.000 1.112 70 D CA 0.608 54.607 54.000 -0.002 0.000 0.834 70 D CB 0.230 41.022 40.800 -0.014 0.000 0.953 70 D HN 0.519 8.889 8.370 -0.000 0.000 0.505 71 G N 0.985 109.598 108.800 -0.313 0.000 2.143 71 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.249 71 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.249 71 G C 0.216 174.971 174.900 -0.243 0.000 0.981 71 G CA -0.184 44.542 45.100 -0.624 0.000 0.665 71 G HN 0.321 8.611 8.290 -0.000 0.000 0.528 72 L N 0.666 121.854 121.223 -0.059 0.000 2.312 72 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 72 L C 1.144 178.107 176.870 0.155 0.000 1.070 72 L CA -0.975 53.876 54.840 0.017 0.000 0.805 72 L CB 1.208 43.279 42.059 0.019 0.000 1.174 72 L HN 0.029 8.259 8.230 -0.000 0.000 0.434 73 L N 3.879 125.175 121.223 0.122 0.000 2.426 73 L HA 0.268 4.608 4.340 -0.001 0.000 0.271 73 L C -0.551 176.449 176.870 0.216 0.000 1.169 73 L CA -0.075 54.853 54.840 0.146 0.000 0.836 73 L CB 0.334 42.424 42.059 0.051 0.000 1.112 73 L HN 0.512 8.742 8.230 -0.000 0.000 0.465 74 Y N 0.247 120.583 120.300 0.059 0.000 2.638 74 Y HA 0.725 5.274 4.550 -0.001 0.000 0.335 74 Y C -0.244 175.688 175.900 0.053 0.000 1.155 74 Y CA -1.526 56.599 58.100 0.041 0.000 1.046 74 Y CB 1.144 39.627 38.460 0.039 0.000 1.303 74 Y HN 0.457 8.737 8.280 -0.000 0.000 0.460 75 G N 1.086 109.928 108.800 0.071 0.000 2.320 75 G HA2 0.441 4.400 3.960 -0.001 0.000 0.300 75 G HA3 0.441 4.400 3.960 -0.001 0.000 0.300 75 G C -1.071 173.887 174.900 0.098 0.000 1.126 75 G CA -0.543 44.553 45.100 -0.007 0.000 0.896 75 G HN 0.686 8.976 8.290 -0.000 0.000 0.436 76 S N 1.260 116.959 115.700 -0.002 0.000 2.489 76 S HA 0.229 4.698 4.470 -0.001 0.000 0.291 76 S C 1.154 175.840 174.600 0.144 0.000 1.151 76 S CA -0.690 57.590 58.200 0.133 0.000 1.082 76 S CB 1.361 64.585 63.200 0.039 0.000 1.019 76 S HN 0.563 8.873 8.310 -0.000 0.000 0.492 77 Q N 1.795 121.671 119.800 0.127 0.000 2.297 77 Q HA 0.027 4.366 4.340 -0.001 0.000 0.204 77 Q C 0.746 176.808 176.000 0.103 0.000 0.962 77 Q CA 0.857 56.724 55.803 0.107 0.000 0.879 77 Q CB -0.143 28.636 28.738 0.069 0.000 0.947 77 Q HN 0.871 9.141 8.270 -0.000 0.000 0.462 78 T N -1.392 113.166 114.554 0.006 0.000 2.906 78 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 78 T C -2.880 171.550 174.700 -0.450 0.000 1.061 78 T CA -2.199 59.807 62.100 -0.157 0.000 1.000 78 T CB 2.712 71.524 68.868 -0.094 0.000 1.103 78 T HN -0.186 8.054 8.240 -0.000 0.000 0.486 79 P HA 0.314 4.734 4.420 -0.000 0.000 0.276 79 P C -1.122 175.950 177.300 -0.381 0.000 1.235 79 P CA -0.214 62.302 63.100 -0.975 0.000 0.772 79 P CB 0.590 31.529 31.700 -1.267 0.000 0.871 80 N N 0.646 119.214 118.700 -0.221 0.000 3.157 80 N HA 0.121 4.861 4.740 -0.001 0.000 0.291 80 N C 0.786 176.284 175.510 -0.020 0.000 1.515 80 N CA -0.888 52.118 53.050 -0.073 0.000 0.807 80 N CB 0.266 38.735 38.487 -0.030 0.000 1.672 80 N HN 0.341 8.721 8.380 -0.000 0.000 0.592 81 E N -0.800 119.390 120.200 -0.017 0.000 2.265 81 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 81 E C 0.340 176.900 176.600 -0.067 0.000 0.996 81 E CA 1.212 57.589 56.400 -0.039 0.000 0.832 81 E CB -0.324 29.343 29.700 -0.055 0.000 0.756 81 E HN 0.702 9.062 8.360 -0.000 0.000 0.491 82 E N -0.148 120.039 120.200 -0.022 0.000 2.482 82 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 82 E C 1.149 177.676 176.600 -0.121 0.000 1.047 82 E CA 0.457 56.848 56.400 -0.014 0.000 0.869 82 E CB 0.111 29.910 29.700 0.166 0.000 0.836 82 E HN 0.382 8.742 8.360 -0.000 0.000 0.520 83 C N 0.598 119.852 119.300 -0.076 0.000 2.799 83 C HA 0.225 4.685 4.460 -0.001 0.000 0.267 83 C C 0.958 175.975 174.990 0.045 0.000 1.257 83 C CA -0.465 58.580 59.018 0.044 0.000 1.702 83 C CB -0.558 27.233 27.740 0.086 0.000 1.934 83 C HN 0.250 8.480 8.230 -0.000 0.000 0.594 84 L N 1.136 122.241 121.223 -0.196 0.000 2.292 84 L HA 0.465 4.805 4.340 -0.001 0.000 0.284 84 L C -0.772 175.782 176.870 -0.527 0.000 1.065 84 L CA 0.112 54.821 54.840 -0.217 0.000 0.806 84 L CB 0.652 42.600 42.059 -0.185 0.000 1.175 84 L HN 0.132 8.362 8.230 -0.000 0.000 0.431 85 F N 2.889 122.865 119.950 0.043 0.000 2.551 85 F HA 0.457 4.984 4.527 -0.001 0.000 0.316 85 F C -0.147 175.690 175.800 0.062 0.000 1.089 85 F CA -0.711 57.338 58.000 0.081 0.000 0.915 85 F CB 1.653 40.757 39.000 0.172 0.000 1.186 85 F HN 0.150 8.450 8.300 -0.000 0.000 0.456 86 L N 2.558 123.883 121.223 0.170 0.000 2.283 86 L HA 0.309 4.648 4.340 -0.001 0.000 0.287 86 L C 0.091 176.979 176.870 0.030 0.000 1.073 86 L CA -0.202 54.676 54.840 0.063 0.000 0.822 86 L CB 0.668 42.715 42.059 -0.021 0.000 1.186 86 L HN 0.649 8.879 8.230 -0.000 0.000 0.436 87 E N 5.205 125.407 120.200 0.004 0.000 2.130 87 E HA 0.311 4.661 4.350 -0.001 0.000 0.284 87 E C -0.806 175.675 176.600 -0.198 0.000 1.018 87 E CA -0.688 55.605 56.400 -0.178 0.000 0.817 87 E CB 0.710 30.418 29.700 0.015 0.000 1.078 87 E HN 0.438 8.798 8.360 -0.000 0.000 0.396 88 R N 3.253 123.622 120.500 -0.217 0.000 2.795 88 R HA 0.360 4.699 4.340 -0.001 0.000 0.275 88 R C -0.760 175.547 176.300 0.011 0.000 0.981 88 R CA -1.166 54.873 56.100 -0.100 0.000 0.917 88 R CB 1.141 31.411 30.300 -0.050 0.000 1.202 88 R HN 0.538 8.808 8.270 -0.000 0.000 0.469 89 L N 1.397 122.672 121.223 0.087 0.000 2.439 89 L HA 0.236 4.575 4.340 -0.001 0.000 0.269 89 L C -0.211 176.798 176.870 0.232 0.000 1.179 89 L CA 0.554 55.471 54.840 0.129 0.000 0.828 89 L CB 0.436 42.553 42.059 0.097 0.000 1.106 89 L HN 0.578 8.808 8.230 -0.000 0.000 0.467 90 E N 2.371 122.697 120.200 0.211 0.000 2.331 90 E HA 0.322 4.671 4.350 -0.001 0.000 0.275 90 E C -0.771 175.982 176.600 0.254 0.000 0.895 90 E CA -0.295 56.240 56.400 0.224 0.000 0.753 90 E CB 1.155 31.003 29.700 0.245 0.000 1.216 90 E HN 0.591 8.951 8.360 -0.000 0.000 0.434 91 E N 2.630 122.940 120.200 0.183 0.000 2.539 91 E HA -0.335 4.015 4.350 -0.001 0.000 0.253 91 E C -0.633 176.065 176.600 0.163 0.000 1.145 91 E CA 0.782 57.294 56.400 0.187 0.000 0.738 91 E CB -1.598 28.269 29.700 0.279 0.000 1.308 91 E HN 0.791 9.151 8.360 -0.000 0.000 0.409 92 N N -2.255 116.517 118.700 0.121 0.000 2.741 92 N HA -0.273 4.466 4.740 -0.001 0.000 0.250 92 N C 0.294 175.877 175.510 0.121 0.000 1.115 92 N CA 1.672 54.777 53.050 0.091 0.000 0.724 92 N CB -0.905 37.614 38.487 0.054 0.000 1.090 92 N HN 0.649 9.029 8.380 -0.000 0.000 0.558 93 H N -2.839 116.211 119.070 -0.033 0.000 2.040 93 H HA 0.239 4.795 4.556 -0.000 0.000 0.152 93 H C -0.459 174.753 175.328 -0.193 0.000 0.955 93 H CA 0.234 56.166 56.048 -0.193 0.000 0.849 93 H CB 0.194 29.704 29.762 -0.419 0.000 0.800 93 H HN 0.140 8.420 8.280 -0.000 0.000 0.375 94 Y N 1.141 121.439 120.300 -0.003 0.000 2.334 94 Y HA 0.384 4.934 4.550 -0.001 0.000 0.325 94 Y C 0.267 176.170 175.900 0.006 0.000 1.308 94 Y CA -0.564 57.513 58.100 -0.039 0.000 1.389 94 Y CB 0.457 38.947 38.460 0.049 0.000 1.328 94 Y HN 0.191 8.471 8.280 -0.000 0.000 0.532 95 N N -0.012 118.826 118.700 0.229 0.000 2.430 95 N HA 0.394 5.134 4.740 -0.001 0.000 0.292 95 N C -0.762 174.816 175.510 0.114 0.000 1.051 95 N CA -0.597 52.507 53.050 0.090 0.000 0.917 95 N CB 1.414 39.952 38.487 0.085 0.000 1.164 95 N HN 0.638 9.018 8.380 -0.000 0.000 0.484 96 T N -1.530 112.979 114.554 -0.075 0.000 2.924 96 T HA 0.641 4.990 4.350 -0.001 0.000 0.291 96 T C -1.136 173.325 174.700 -0.399 0.000 1.045 96 T CA -0.622 61.497 62.100 0.030 0.000 1.015 96 T CB 0.896 69.920 68.868 0.260 0.000 1.103 96 T HN 0.293 8.533 8.240 -0.000 0.000 0.496 97 Y N 0.426 120.871 120.300 0.242 0.000 2.327 97 Y HA 0.549 5.098 4.550 -0.001 0.000 0.325 97 Y C -0.200 175.807 175.900 0.179 0.000 0.999 97 Y CA -1.117 57.065 58.100 0.137 0.000 1.195 97 Y CB 1.217 39.608 38.460 -0.115 0.000 1.132 97 Y HN 0.583 8.863 8.280 -0.000 0.000 0.455 98 I N 2.188 122.836 120.570 0.130 0.000 2.353 98 I HA 0.214 4.384 4.170 -0.001 0.000 0.293 98 I C 0.469 176.667 176.117 0.135 0.000 0.992 98 I CA -0.744 60.474 61.300 -0.136 0.000 1.268 98 I CB 1.593 39.229 38.000 -0.608 0.000 1.387 98 I HN 0.536 8.746 8.210 -0.000 0.000 0.478 99 S N 5.803 121.602 115.700 0.164 0.000 2.546 99 S HA -0.032 4.437 4.470 -0.001 0.000 0.290 99 S C 1.210 175.740 174.600 -0.117 0.000 1.262 99 S CA -0.046 58.146 58.200 -0.014 0.000 1.083 99 S CB 0.362 63.693 63.200 0.218 0.000 0.859 99 S HN 0.753 9.063 8.310 -0.000 0.000 0.495 100 K N 4.005 124.274 120.400 -0.218 0.000 2.057 100 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 100 K C 2.030 178.527 176.600 -0.171 0.000 1.049 100 K CA 1.607 57.808 56.287 -0.144 0.000 0.931 100 K CB -0.242 32.173 32.500 -0.142 0.000 0.714 100 K HN 0.616 8.866 8.250 -0.000 0.000 0.440 101 K N 0.330 120.580 120.400 -0.250 0.000 2.063 101 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 101 K C 0.958 177.204 176.600 -0.591 0.000 1.048 101 K CA 1.646 57.692 56.287 -0.402 0.000 0.928 101 K CB -0.060 32.169 32.500 -0.451 0.000 0.713 101 K HN 0.345 8.595 8.250 -0.000 0.000 0.442 102 H N -0.864 118.081 119.070 -0.209 0.000 2.488 102 H HA 0.350 4.905 4.556 -0.001 0.000 0.294 102 H C 0.978 176.096 175.328 -0.351 0.000 1.088 102 H CA 0.449 56.255 56.048 -0.402 0.000 1.086 102 H CB 0.580 29.975 29.762 -0.612 0.000 1.569 102 H HN 0.303 8.583 8.280 -0.000 0.000 0.548 103 A N 1.496 124.221 122.820 -0.158 0.000 1.972 103 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 103 A C 2.303 179.805 177.584 -0.136 0.000 1.169 103 A CA 1.461 53.472 52.037 -0.043 0.000 0.635 103 A CB -0.018 19.044 19.000 0.102 0.000 0.810 103 A HN 0.416 8.566 8.150 -0.000 0.000 0.446 104 E N 0.793 120.688 120.200 -0.509 0.000 2.338 104 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 104 E C 1.237 177.641 176.600 -0.327 0.000 1.007 104 E CA 1.331 57.279 56.400 -0.754 0.000 0.849 104 E CB -0.361 28.914 29.700 -0.708 0.000 0.774 104 E HN 0.653 9.013 8.360 -0.000 0.000 0.506 105 K N 0.197 120.413 120.400 -0.307 0.000 2.393 105 K HA 0.054 4.373 4.320 -0.001 0.000 0.193 105 K C -0.242 176.349 176.600 -0.015 0.000 1.026 105 K CA 0.203 56.325 56.287 -0.275 0.000 1.064 105 K CB 0.087 32.115 32.500 -0.787 0.000 0.833 105 K HN -0.023 8.227 8.250 -0.000 0.000 0.521 106 N N 0.313 119.035 118.700 0.037 0.000 2.756 106 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 106 N C -1.673 173.962 175.510 0.209 0.000 1.062 106 N CA 0.724 53.839 53.050 0.109 0.000 0.696 106 N CB -1.377 37.307 38.487 0.329 0.000 0.946 106 N HN 0.215 8.595 8.380 -0.000 0.000 0.548 107 W N 0.675 121.905 121.300 -0.118 0.000 2.331 107 W HA 0.527 5.186 4.660 -0.001 0.000 0.306 107 W C 0.378 176.829 176.519 -0.113 0.000 1.162 107 W CA -0.549 56.790 57.345 -0.011 0.000 1.232 107 W CB -0.177 29.300 29.460 0.028 0.000 1.235 107 W HN -0.002 8.178 8.180 -0.000 0.000 0.479 108 F N 1.336 121.419 119.950 0.222 0.000 2.507 108 F HA 0.470 4.996 4.527 -0.001 0.000 0.327 108 F C 0.413 176.307 175.800 0.157 0.000 1.068 108 F CA -1.378 56.717 58.000 0.159 0.000 0.965 108 F CB 0.713 39.746 39.000 0.055 0.000 1.192 108 F HN -0.261 8.039 8.300 -0.000 0.000 0.476 109 V N 1.850 121.978 119.914 0.358 0.000 2.585 109 V HA 0.524 4.643 4.120 -0.001 0.000 0.296 109 V C 0.447 176.741 176.094 0.333 0.000 1.035 109 V CA 0.169 62.587 62.300 0.197 0.000 1.084 109 V CB 0.173 31.948 31.823 -0.081 0.000 0.953 109 V HN 0.898 9.088 8.190 -0.000 0.000 0.483 110 G N 4.273 113.216 108.800 0.238 0.000 2.720 110 G HA2 0.665 4.624 3.960 -0.001 0.000 0.295 110 G HA3 0.665 4.624 3.960 -0.001 0.000 0.295 110 G C -1.737 173.216 174.900 0.087 0.000 1.437 110 G CA -0.761 44.446 45.100 0.178 0.000 0.886 110 G HN 0.571 8.861 8.290 -0.000 0.000 0.509 111 L N 1.069 122.278 121.223 -0.023 0.000 2.362 111 L HA 0.490 4.829 4.340 -0.001 0.000 0.275 111 L C 0.344 177.123 176.870 -0.152 0.000 0.998 111 L CA -0.933 53.856 54.840 -0.085 0.000 0.820 111 L CB 2.379 44.386 42.059 -0.087 0.000 1.270 111 L HN 0.410 8.640 8.230 -0.000 0.000 0.415 112 K N 1.598 121.909 120.400 -0.148 0.000 2.120 112 K HA 0.190 4.510 4.320 -0.001 0.000 0.245 112 K C 0.698 177.218 176.600 -0.133 0.000 1.024 112 K CA -0.462 55.744 56.287 -0.136 0.000 0.906 112 K CB 0.993 33.424 32.500 -0.115 0.000 1.051 112 K HN 0.447 8.697 8.250 -0.000 0.000 0.491 113 K N 1.018 121.369 120.400 -0.081 0.000 2.211 113 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 113 K C 1.207 177.838 176.600 0.050 0.000 1.047 113 K CA 1.667 57.947 56.287 -0.011 0.000 0.935 113 K CB -0.159 32.327 32.500 -0.025 0.000 0.728 113 K HN 0.522 8.772 8.250 -0.000 0.000 0.452 114 N N -0.397 118.274 118.700 -0.047 0.000 2.383 114 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 114 N C 0.866 176.234 175.510 -0.237 0.000 1.141 114 N CA 0.827 53.849 53.050 -0.048 0.000 0.851 114 N CB 0.571 39.031 38.487 -0.045 0.000 0.976 114 N HN 0.212 8.592 8.380 -0.000 0.000 0.465 115 G N -1.327 107.108 108.800 -0.608 0.000 2.176 115 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 115 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 115 G C -0.115 174.548 174.900 -0.394 0.000 0.979 115 G CA 0.303 44.800 45.100 -1.004 0.000 0.641 115 G HN 0.453 8.743 8.290 -0.000 0.000 0.530 116 S N 0.194 115.751 115.700 -0.240 0.000 2.584 116 S HA 0.507 4.977 4.470 -0.001 0.000 0.273 116 S C 1.204 175.733 174.600 -0.118 0.000 1.311 116 S CA -0.003 58.114 58.200 -0.138 0.000 1.034 116 S CB 0.892 64.033 63.200 -0.099 0.000 0.939 116 S HN 1.269 9.579 8.310 -0.000 0.000 0.513 117 C N 3.110 122.365 119.300 -0.075 0.000 2.605 117 C HA 0.497 4.956 4.460 -0.001 0.000 0.404 117 C C 0.259 175.216 174.990 -0.056 0.000 1.284 117 C CA -1.383 57.606 59.018 -0.049 0.000 2.199 117 C CB -0.518 27.210 27.740 -0.020 0.000 2.647 117 C HN 0.598 8.828 8.230 -0.000 0.000 0.604 118 K N 1.949 122.319 120.400 -0.049 0.000 2.270 118 K HA 0.244 4.563 4.320 -0.001 0.000 0.276 118 K C 0.222 176.772 176.600 -0.084 0.000 1.023 118 K CA 0.135 56.382 56.287 -0.066 0.000 0.955 118 K CB 0.668 33.133 32.500 -0.058 0.000 0.975 118 K HN 0.786 9.036 8.250 -0.000 0.000 0.471 119 R N 0.523 120.948 120.500 -0.125 0.000 2.490 119 R HA 0.064 4.404 4.340 -0.001 0.000 0.280 119 R C 1.538 177.640 176.300 -0.331 0.000 1.077 119 R CA 0.296 56.269 56.100 -0.213 0.000 1.065 119 R CB 0.626 30.799 30.300 -0.211 0.000 1.003 119 R HN 0.842 9.112 8.270 -0.000 0.000 0.470 120 G N 4.615 113.073 108.800 -0.570 0.000 2.599 120 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 120 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 120 G C -1.059 173.299 174.900 -0.903 0.000 1.193 120 G CA 0.517 45.084 45.100 -0.887 0.000 0.778 120 G HN 0.574 8.864 8.290 -0.000 0.000 0.589 121 P HA -0.005 4.415 4.420 -0.000 0.000 0.228 121 P C 1.623 178.900 177.300 -0.039 0.000 1.151 121 P CA 0.663 63.619 63.100 -0.240 0.000 0.770 121 P CB 0.132 31.760 31.700 -0.120 0.000 0.786 122 R N -0.792 119.649 120.500 -0.098 0.000 2.317 122 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 122 R C 0.961 177.268 176.300 0.010 0.000 0.914 122 R CA 0.530 56.623 56.100 -0.013 0.000 1.060 122 R CB -0.800 29.465 30.300 -0.058 0.000 1.015 122 R HN 0.300 8.570 8.270 -0.000 0.000 0.498 123 T N -0.406 114.167 114.554 0.031 0.000 2.934 123 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 123 T C -0.265 174.545 174.700 0.183 0.000 1.005 123 T CA -0.652 61.460 62.100 0.020 0.000 1.041 123 T CB 1.485 70.444 68.868 0.151 0.000 1.042 123 T HN 0.483 8.723 8.240 -0.000 0.000 0.505 124 H N -2.128 116.961 119.070 0.032 0.000 3.024 124 H HA 0.445 5.001 4.556 -0.001 0.000 0.324 124 H C -1.742 173.492 175.328 -0.156 0.000 1.347 124 H CA -1.268 54.844 56.048 0.107 0.000 1.182 124 H CB -0.301 29.549 29.762 0.147 0.000 1.889 124 H HN 0.555 8.835 8.280 -0.000 0.000 0.528 125 Y N 0.827 121.264 120.300 0.228 0.000 2.788 125 Y HA 0.266 4.815 4.550 -0.001 0.000 0.341 125 Y C 1.962 177.936 175.900 0.123 0.000 1.258 125 Y CA 2.420 60.561 58.100 0.069 0.000 1.503 125 Y CB 0.397 39.002 38.460 0.242 0.000 1.325 125 Y HN 1.175 9.455 8.280 -0.000 0.000 0.614 126 G N 1.075 109.970 108.800 0.158 0.000 2.213 126 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 126 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 126 G C 0.149 175.026 174.900 -0.039 0.000 0.991 126 G CA -0.163 44.995 45.100 0.097 0.000 0.629 126 G HN 0.555 8.845 8.290 -0.000 0.000 0.517 127 Q N 0.071 119.744 119.800 -0.211 0.000 2.368 127 Q HA 0.511 4.851 4.340 -0.001 0.000 0.237 127 Q C 1.214 177.047 176.000 -0.279 0.000 0.987 127 Q CA -0.037 55.587 55.803 -0.298 0.000 0.896 127 Q CB 0.777 29.221 28.738 -0.490 0.000 1.241 127 Q HN 0.354 8.624 8.270 -0.000 0.000 0.485 128 K N 0.643 120.890 120.400 -0.256 0.000 2.228 128 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 128 K C 1.784 178.170 176.600 -0.357 0.000 1.051 128 K CA 0.880 56.989 56.287 -0.296 0.000 0.960 128 K CB 0.041 32.401 32.500 -0.233 0.000 0.743 128 K HN 0.630 8.880 8.250 -0.000 0.000 0.458 129 A N 1.987 124.617 122.820 -0.317 0.000 2.024 129 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 129 A C 2.050 179.425 177.584 -0.348 0.000 1.164 129 A CA 1.251 53.101 52.037 -0.312 0.000 0.643 129 A CB -0.770 18.091 19.000 -0.232 0.000 0.806 129 A HN 0.492 8.642 8.150 -0.000 0.000 0.451 130 I N -3.304 117.064 120.570 -0.337 0.000 3.684 130 I HA 0.283 4.452 4.170 -0.001 0.000 0.304 130 I C -0.158 175.858 176.117 -0.168 0.000 1.278 130 I CA -0.065 61.112 61.300 -0.204 0.000 1.272 130 I CB -0.085 37.645 38.000 -0.450 0.000 1.029 130 I HN -0.001 8.209 8.210 -0.000 0.000 0.458 131 L N 2.003 122.962 121.223 -0.440 0.000 2.264 131 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 131 L C -0.948 175.631 176.870 -0.486 0.000 1.044 131 L CA -0.267 54.322 54.840 -0.418 0.000 0.807 131 L CB 0.827 42.378 42.059 -0.846 0.000 1.192 131 L HN 0.016 8.246 8.230 -0.000 0.000 0.425 132 F N 3.287 123.296 119.950 0.099 0.000 2.561 132 F HA 0.622 5.149 4.527 -0.001 0.000 0.321 132 F C -0.144 175.836 175.800 0.300 0.000 1.065 132 F CA -0.661 57.453 58.000 0.190 0.000 0.934 132 F CB 1.875 41.019 39.000 0.241 0.000 1.215 132 F HN 0.166 8.466 8.300 -0.000 0.000 0.471 133 L N 4.030 125.540 121.223 0.478 0.000 2.356 133 L HA 0.484 4.824 4.340 -0.001 0.000 0.277 133 L C -2.532 174.530 176.870 0.321 0.000 0.996 133 L CA -2.047 52.989 54.840 0.327 0.000 0.822 133 L CB 2.246 44.468 42.059 0.272 0.000 1.256 133 L HN 0.283 8.513 8.230 -0.000 0.000 0.413 134 P HA 0.262 4.682 4.420 -0.000 0.000 0.282 134 P C -1.149 176.233 177.300 0.137 0.000 1.274 134 P CA -0.096 63.114 63.100 0.184 0.000 0.770 134 P CB 0.891 32.674 31.700 0.137 0.000 0.867 135 L N 5.847 127.159 121.223 0.149 0.000 2.334 135 L HA 0.503 4.843 4.340 -0.001 0.000 0.276 135 L C -2.208 174.692 176.870 0.050 0.000 1.014 135 L CA -3.023 51.875 54.840 0.096 0.000 0.815 135 L CB 1.730 43.867 42.059 0.129 0.000 1.268 135 L HN 0.102 8.332 8.230 -0.000 0.000 0.428 136 P HA -0.041 4.379 4.420 -0.000 0.000 0.266 136 P C -0.203 177.079 177.300 -0.030 0.000 1.193 136 P CA -0.170 62.927 63.100 -0.004 0.000 0.770 136 P CB 0.424 32.118 31.700 -0.010 0.000 0.836 137 V N 0.000 119.890 119.914 -0.040 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 137 V CB 0.000 31.784 31.823 -0.066 0.000 1.184 137 V HN 0.000 8.190 8.190 -0.000 0.000 0.556