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 2daz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDAF TDQKIRQRYA DLPGELHIIE LEKDKNGLGL SLAGNKDRSR DATA SEQUENCE MSIFVVGINP EGPAAADGRM RIGDELLEIN NQILYGRSHQ NASAIIKTAP DATA SEQUENCE SKVKLVFIRN EDAVNQMASG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.082 115.619 115.700 0.002 0.000 3.549 2 S HA -0.230 4.241 4.470 0.002 0.000 0.366 2 S C -1.031 173.571 174.600 0.003 0.000 1.012 2 S CA 0.757 58.958 58.200 0.002 0.000 1.141 2 S CB 0.111 63.312 63.200 0.002 0.000 0.910 2 S HN 0.048 8.359 8.310 0.002 0.000 0.471 3 S N -1.042 114.660 115.700 0.003 0.000 2.571 3 S HA 0.335 4.808 4.470 0.006 0.000 0.284 3 S C -0.733 173.870 174.600 0.005 0.000 1.128 3 S CA -0.605 57.598 58.200 0.005 0.000 0.970 3 S CB 1.867 65.070 63.200 0.005 0.000 1.039 3 S HN -0.443 7.860 8.310 0.003 0.009 0.485 4 G N 2.804 111.608 108.800 0.007 0.000 3.359 4 G HA2 0.081 4.045 3.960 0.006 0.000 0.187 4 G HA3 0.081 4.045 3.960 0.006 0.000 0.187 4 G C -0.903 174.003 174.900 0.011 0.000 1.294 4 G CA 0.063 45.167 45.100 0.007 0.000 0.769 4 G HN 0.174 8.469 8.290 0.008 0.000 0.733 5 S N 2.556 118.264 115.700 0.012 0.000 2.437 5 S HA 0.045 4.527 4.470 0.019 0.000 0.304 5 S C -0.039 174.577 174.600 0.027 0.000 1.167 5 S CA 0.362 58.574 58.200 0.019 0.000 1.106 5 S CB -0.161 63.050 63.200 0.019 0.000 1.099 5 S HN -0.120 8.196 8.310 0.009 0.000 0.524 6 S N 5.506 121.223 115.700 0.028 0.000 2.610 6 S HA 0.166 4.656 4.470 0.033 0.000 0.273 6 S C -0.707 173.922 174.600 0.049 0.000 1.274 6 S CA 0.449 58.669 58.200 0.033 0.000 1.023 6 S CB 1.021 64.234 63.200 0.022 0.000 0.962 6 S HN 0.041 8.365 8.310 0.023 0.000 0.523 7 G N 2.462 111.300 108.800 0.062 0.000 3.021 7 G HA2 -0.078 3.912 3.960 0.050 0.000 0.243 7 G HA3 -0.078 3.956 3.960 0.123 0.000 0.243 7 G C -1.707 173.261 174.900 0.113 0.000 3.652 7 G CA 0.104 45.256 45.100 0.086 0.000 0.499 7 G HN 0.045 8.368 8.290 0.055 0.000 0.342 8 D N 4.503 124.938 120.400 0.058 0.000 2.870 8 D HA 0.094 4.792 4.640 0.097 0.000 0.241 8 D C 0.168 176.474 176.300 0.011 0.000 1.234 8 D CA -0.519 53.514 54.000 0.055 0.000 0.844 8 D CB -0.612 40.205 40.800 0.027 0.000 1.051 8 D HN 0.261 8.650 8.370 0.032 0.000 0.469 9 A N -1.518 121.282 122.820 -0.033 0.000 2.238 9 A HA 0.054 4.274 4.320 -0.168 0.000 0.210 9 A C -0.701 176.670 177.584 -0.355 0.000 1.179 9 A CA 0.702 52.603 52.037 -0.227 0.000 0.827 9 A CB 0.289 19.079 19.000 -0.350 0.000 0.856 9 A HN -0.766 7.297 8.150 0.041 0.111 0.488 10 F N -3.878 116.070 119.950 -0.003 0.000 2.639 10 F HA 0.204 4.740 4.527 0.015 0.000 0.302 10 F C -1.053 174.753 175.800 0.009 0.000 1.097 10 F CA -1.247 56.759 58.000 0.010 0.000 1.294 10 F CB -0.195 38.814 39.000 0.015 0.000 1.027 10 F HN -0.481 7.882 8.300 0.200 0.057 0.550 11 T N -2.129 112.492 114.554 0.111 0.000 2.901 11 T HA -0.068 4.334 4.350 0.087 0.000 0.301 11 T C 1.202 175.931 174.700 0.048 0.000 1.012 11 T CA -0.713 61.429 62.100 0.071 0.000 1.135 11 T CB 1.502 70.392 68.868 0.036 0.000 0.936 11 T HN -0.913 7.283 8.240 0.059 0.079 0.539 12 D N 5.918 126.345 120.400 0.045 0.000 2.204 12 D HA -0.576 4.091 4.640 0.045 0.000 0.189 12 D C 1.780 178.090 176.300 0.017 0.000 1.006 12 D CA 3.908 57.926 54.000 0.031 0.000 0.855 12 D CB -0.989 39.820 40.800 0.015 0.000 0.946 12 D HN 0.615 9.013 8.370 0.046 0.000 0.448 13 Q N -0.798 119.006 119.800 0.005 0.000 2.133 13 Q HA -0.325 4.012 4.340 -0.006 0.000 0.208 13 Q C 2.624 178.614 176.000 -0.017 0.000 0.991 13 Q CA 2.959 58.758 55.803 -0.006 0.000 0.867 13 Q CB -0.757 27.976 28.738 -0.009 0.000 0.911 13 Q HN 0.480 8.755 8.270 0.008 0.000 0.417 14 K N -1.191 119.194 120.400 -0.025 0.000 2.167 14 K HA -0.127 4.151 4.320 -0.070 0.000 0.203 14 K C 2.552 179.111 176.600 -0.069 0.000 1.052 14 K CA 1.727 57.977 56.287 -0.061 0.000 0.956 14 K CB -0.093 32.358 32.500 -0.083 0.000 0.735 14 K HN -0.317 7.812 8.250 -0.012 0.114 0.451 15 I N 0.269 120.833 120.570 -0.008 0.000 2.202 15 I HA -0.453 3.735 4.170 0.030 0.000 0.242 15 I C 1.984 178.162 176.117 0.101 0.000 1.091 15 I CA 4.510 65.849 61.300 0.064 0.000 1.368 15 I CB -0.162 37.914 38.000 0.127 0.000 1.058 15 I HN 0.427 8.434 8.210 0.009 0.208 0.410 16 R N -1.907 118.629 120.500 0.060 0.000 2.096 16 R HA -0.339 4.061 4.340 0.100 0.000 0.235 16 R C 1.586 177.904 176.300 0.031 0.000 1.127 16 R CA 2.835 58.970 56.100 0.059 0.000 0.968 16 R CB -0.807 29.507 30.300 0.024 0.000 0.861 16 R HN 0.230 8.522 8.270 0.037 0.000 0.440 17 Q N -2.012 117.779 119.800 -0.015 0.000 2.230 17 Q HA -0.114 4.212 4.340 -0.024 0.000 0.202 17 Q C 1.389 177.332 176.000 -0.096 0.000 0.963 17 Q CA 1.933 57.710 55.803 -0.043 0.000 0.866 17 Q CB 0.338 29.045 28.738 -0.052 0.000 0.931 17 Q HN -0.615 7.643 8.270 -0.019 0.000 0.452 18 R N -0.775 119.625 120.500 -0.168 0.000 2.090 18 R HA -0.204 3.956 4.340 -0.301 0.000 0.228 18 R C 1.895 177.930 176.300 -0.442 0.000 1.110 18 R CA 2.621 58.503 56.100 -0.365 0.000 0.973 18 R CB 0.286 30.257 30.300 -0.549 0.000 0.869 18 R HN -0.197 7.777 8.270 -0.129 0.218 0.440 19 Y N -3.671 116.600 120.300 -0.048 0.000 2.555 19 Y HA 0.065 4.589 4.550 -0.043 0.000 0.259 19 Y C 0.760 176.655 175.900 -0.008 0.000 1.179 19 Y CA -0.861 57.222 58.100 -0.029 0.000 1.230 19 Y CB 0.000 38.456 38.460 -0.007 0.000 1.146 19 Y HN -0.307 7.955 8.280 -0.028 0.000 0.526 20 A N -0.433 122.433 122.820 0.077 0.000 2.125 20 A HA -0.277 4.067 4.320 0.075 0.022 0.219 20 A C 0.097 177.711 177.584 0.050 0.000 1.156 20 A CA 2.058 54.129 52.037 0.056 0.000 0.671 20 A CB -0.413 18.598 19.000 0.018 0.000 0.794 20 A HN 0.108 8.066 8.150 0.014 0.200 0.459 21 D N -3.271 117.154 120.400 0.042 0.000 2.224 21 D HA -0.107 4.549 4.640 0.027 0.000 0.205 21 D C 0.430 176.769 176.300 0.066 0.000 0.965 21 D CA 1.599 55.622 54.000 0.037 0.000 0.852 21 D CB 0.112 40.920 40.800 0.015 0.000 0.947 21 D HN 0.078 8.416 8.370 0.028 0.049 0.494 22 L N -0.579 120.705 121.223 0.103 0.000 2.499 22 L HA -0.113 4.295 4.340 0.114 0.000 0.281 22 L C -0.423 176.501 176.870 0.090 0.000 1.234 22 L CA -0.748 54.161 54.840 0.116 0.000 0.839 22 L CB -0.462 41.688 42.059 0.152 0.000 1.104 22 L HN -0.735 7.436 8.230 0.125 0.135 0.500 23 P HA -0.021 4.433 4.420 0.057 0.000 0.215 23 P C -0.152 177.189 177.300 0.067 0.000 1.157 23 P CA 0.778 63.918 63.100 0.066 0.000 0.859 23 P CB 0.337 32.074 31.700 0.061 0.000 0.786 24 G N -1.323 107.524 108.800 0.078 0.000 2.527 24 G HA2 -0.117 3.889 3.960 0.059 0.000 0.279 24 G HA3 -0.117 3.942 3.960 0.083 -0.048 0.279 24 G C -1.266 173.685 174.900 0.085 0.000 1.374 24 G CA -0.582 44.563 45.100 0.075 0.000 1.053 24 G HN -0.527 7.816 8.290 0.089 0.000 0.539 25 E N -1.032 119.224 120.200 0.095 0.000 2.191 25 E HA 0.261 4.680 4.350 0.114 0.000 0.263 25 E C -0.679 176.037 176.600 0.194 0.000 0.881 25 E CA -1.564 54.920 56.400 0.140 0.000 0.757 25 E CB 2.642 32.450 29.700 0.180 0.000 1.147 25 E HN 0.073 8.358 8.360 0.074 0.119 0.414 26 L N 7.750 129.050 121.223 0.128 0.000 2.559 26 L HA -0.145 4.362 4.340 0.008 -0.163 0.274 26 L C -0.439 176.460 176.870 0.048 0.000 1.205 26 L CA 0.987 55.857 54.840 0.050 0.000 0.907 26 L CB 0.468 42.543 42.059 0.027 0.000 1.153 26 L HN 0.662 8.954 8.230 0.105 0.000 0.490 27 H N 8.052 126.865 119.070 -0.429 0.000 2.887 27 H HA 0.262 4.641 4.556 -0.296 0.000 0.300 27 H C -1.268 173.619 175.328 -0.736 0.000 1.038 27 H CA -1.410 54.303 56.048 -0.559 0.000 1.352 27 H CB 1.303 30.710 29.762 -0.592 0.000 1.473 27 H HN 0.815 8.774 8.280 -0.351 0.111 0.503 28 I N 6.372 126.745 120.570 -0.327 0.000 2.297 28 I HA 0.361 4.574 4.170 -0.260 -0.199 0.291 28 I C -0.420 175.615 176.117 -0.136 0.000 1.033 28 I CA -0.530 60.638 61.300 -0.220 0.000 1.253 28 I CB 0.077 38.007 38.000 -0.118 0.000 1.396 28 I HN 0.382 8.428 8.210 -0.275 0.000 0.476 29 I N 3.830 124.357 120.570 -0.072 0.000 2.545 29 I HA 0.496 4.660 4.170 -0.011 0.000 0.292 29 I C -1.532 174.611 176.117 0.043 0.000 1.040 29 I CA -1.771 59.536 61.300 0.012 0.000 1.068 29 I CB 3.572 41.623 38.000 0.086 0.000 1.251 29 I HN -0.139 8.022 8.210 -0.082 0.000 0.424 30 E N 5.479 125.698 120.200 0.032 0.000 2.130 30 E HA 0.255 4.770 4.350 0.039 -0.141 0.284 30 E C -0.693 175.932 176.600 0.042 0.000 1.018 30 E CA -0.453 55.968 56.400 0.034 0.000 0.817 30 E CB 0.727 30.438 29.700 0.019 0.000 1.078 30 E HN 0.216 8.589 8.360 0.021 0.000 0.396 31 L N 4.859 126.111 121.223 0.048 0.000 2.325 31 L HA 0.346 4.711 4.340 0.041 0.000 0.281 31 L C -0.941 175.948 176.870 0.032 0.000 1.004 31 L CA -1.174 53.693 54.840 0.045 0.000 0.823 31 L CB 1.790 43.884 42.059 0.057 0.000 1.236 31 L HN -0.150 8.111 8.230 0.051 0.000 0.415 32 E N 5.490 125.705 120.200 0.025 0.000 2.166 32 E HA -0.152 4.348 4.350 0.017 -0.140 0.279 32 E C -0.275 176.336 176.600 0.017 0.000 1.095 32 E CA -0.066 56.345 56.400 0.019 0.000 0.888 32 E CB 0.101 29.810 29.700 0.015 0.000 1.041 32 E HN 0.387 8.762 8.360 0.025 0.000 0.414 33 K N 6.283 126.693 120.400 0.016 0.000 2.511 33 K HA -0.344 3.986 4.320 0.016 0.000 0.277 33 K C -0.838 175.769 176.600 0.012 0.000 1.025 33 K CA 1.529 57.825 56.287 0.014 0.000 1.112 33 K CB 0.366 32.873 32.500 0.012 0.000 0.859 33 K HN 0.139 8.307 8.250 0.016 0.092 0.485 34 D N 1.666 122.073 120.400 0.011 0.000 2.451 34 D HA -0.019 4.627 4.640 0.009 0.000 0.259 34 D C 1.163 177.467 176.300 0.007 0.000 1.201 34 D CA -0.812 53.194 54.000 0.009 0.000 1.028 34 D CB 1.251 42.056 40.800 0.009 0.000 1.095 34 D HN -0.185 8.095 8.370 0.012 0.097 0.539 35 K N -0.176 120.228 120.400 0.006 0.000 2.227 35 K HA -0.383 3.940 4.320 0.005 0.000 0.208 35 K C 0.687 177.290 176.600 0.005 0.000 1.045 35 K CA 2.980 59.270 56.287 0.005 0.000 0.931 35 K CB -0.144 32.358 32.500 0.004 0.000 0.721 35 K HN 0.493 8.746 8.250 0.006 0.000 0.469 36 N N -2.871 115.833 118.700 0.005 0.000 2.407 36 N HA -0.030 4.713 4.740 0.005 0.000 0.182 36 N C -0.980 174.535 175.510 0.007 0.000 1.079 36 N CA -0.320 52.733 53.050 0.005 0.000 0.882 36 N CB 1.291 39.781 38.487 0.005 0.000 1.106 36 N HN -0.072 8.278 8.380 0.006 0.034 0.461 37 G N -2.266 106.539 108.800 0.008 0.000 2.409 37 G HA2 -0.190 3.852 3.960 0.011 0.000 0.421 37 G HA3 -0.190 3.776 3.960 0.010 0.000 0.421 37 G C -1.897 173.010 174.900 0.012 0.000 1.259 37 G CA -0.784 44.322 45.100 0.010 0.000 1.011 37 G HN -0.483 7.740 8.290 0.008 0.072 0.497 38 L N 0.651 121.883 121.223 0.015 0.000 2.574 38 L HA -0.106 4.244 4.340 0.017 0.000 0.281 38 L C -0.317 176.559 176.870 0.011 0.000 1.212 38 L CA -0.180 54.670 54.840 0.016 0.000 1.082 38 L CB -1.420 40.653 42.059 0.024 0.000 1.362 38 L HN 0.060 8.300 8.230 0.015 0.000 0.451 39 G N 3.208 112.012 108.800 0.006 0.000 2.519 39 G HA2 0.087 4.049 3.960 0.003 0.000 0.306 39 G HA3 0.087 4.047 3.960 0.001 0.000 0.306 39 G C -2.101 172.795 174.900 -0.006 0.000 0.965 39 G CA -0.189 44.911 45.100 0.001 0.000 1.291 39 G HN 0.006 8.284 8.290 0.007 0.017 0.450 40 L N 4.977 126.195 121.223 -0.008 0.000 2.431 40 L HA 0.227 4.644 4.340 -0.027 -0.093 0.266 40 L C -0.871 175.985 176.870 -0.023 0.000 0.978 40 L CA -1.200 53.627 54.840 -0.022 0.000 0.822 40 L CB 4.035 46.076 42.059 -0.030 0.000 1.310 40 L HN -0.594 7.635 8.230 -0.002 0.000 0.409 41 S N 3.989 119.669 115.700 -0.034 0.000 2.422 41 S HA 0.173 4.621 4.470 -0.037 0.000 0.283 41 S C -1.535 173.033 174.600 -0.053 0.000 1.163 41 S CA -0.107 58.068 58.200 -0.042 0.000 1.054 41 S CB -0.143 63.031 63.200 -0.043 0.000 0.967 41 S HN 0.303 8.471 8.310 -0.037 0.120 0.499 42 L N 5.140 126.320 121.223 -0.071 0.000 2.344 42 L HA 0.951 5.526 4.340 -0.052 -0.267 0.272 42 L C -1.061 175.664 176.870 -0.241 0.000 1.035 42 L CA -1.597 53.185 54.840 -0.095 0.000 0.807 42 L CB 2.421 44.465 42.059 -0.025 0.000 1.237 42 L HN 0.039 8.231 8.230 -0.065 0.000 0.442 43 A N -0.730 121.981 122.820 -0.180 0.000 2.540 43 A HA 0.352 4.385 4.320 -0.478 0.000 0.297 43 A C -1.503 176.062 177.584 -0.032 0.000 1.056 43 A CA -0.546 51.365 52.037 -0.210 0.000 0.700 43 A CB 3.127 22.074 19.000 -0.089 0.000 1.280 43 A HN -0.227 7.884 8.150 -0.064 0.000 0.398 44 G N 0.013 108.807 108.800 -0.010 0.000 2.699 44 G HA2 -0.218 3.938 3.960 0.062 0.000 0.246 44 G HA3 -0.218 3.807 3.960 0.109 0.000 0.246 44 G C -1.406 173.587 174.900 0.155 0.000 1.219 44 G CA -0.717 44.437 45.100 0.090 0.000 0.866 44 G HN 0.356 8.588 8.290 -0.096 0.000 0.572 45 N N -1.093 117.708 118.700 0.168 0.000 2.508 45 N HA -0.213 4.780 4.740 0.422 0.000 0.264 45 N C 1.184 176.769 175.510 0.125 0.000 1.216 45 N CA 0.515 53.719 53.050 0.258 0.000 0.943 45 N CB 1.226 39.862 38.487 0.249 0.000 1.113 45 N HN -0.089 8.343 8.380 0.087 0.000 0.447 46 K N 1.938 122.391 120.400 0.089 0.000 2.071 46 K HA -0.422 3.915 4.320 0.029 0.000 0.217 46 K C 0.681 177.304 176.600 0.038 0.000 1.054 46 K CA 3.119 59.429 56.287 0.039 0.000 0.937 46 K CB 0.150 32.658 32.500 0.013 0.000 0.719 46 K HN -0.259 8.046 8.250 0.092 0.000 0.454 47 D N -2.251 118.176 120.400 0.045 0.000 2.313 47 D HA 0.149 4.805 4.640 0.026 0.000 0.239 47 D C 0.265 176.585 176.300 0.034 0.000 1.142 47 D CA -0.854 53.166 54.000 0.034 0.000 0.847 47 D CB 1.064 41.883 40.800 0.031 0.000 1.082 47 D HN -0.567 8.108 8.370 0.057 -0.271 0.480 48 R N 7.384 127.900 120.500 0.026 0.000 2.112 48 R HA -0.424 3.931 4.340 0.026 0.000 0.242 48 R C 0.301 176.607 176.300 0.010 0.000 1.137 48 R CA 2.532 58.645 56.100 0.020 0.000 0.944 48 R CB -0.208 30.102 30.300 0.016 0.000 0.857 48 R HN 0.412 8.696 8.270 0.023 0.000 0.435 49 S N -3.103 112.603 115.700 0.010 0.000 2.400 49 S HA -0.271 4.199 4.470 0.001 0.000 0.234 49 S C 0.608 175.207 174.600 -0.001 0.000 1.049 49 S CA 2.116 60.319 58.200 0.005 0.000 1.039 49 S CB -0.335 62.872 63.200 0.012 0.000 0.856 49 S HN -0.105 8.213 8.310 0.013 0.000 0.465 50 R N 0.711 121.215 120.500 0.008 0.000 2.210 50 R HA -0.001 4.333 4.340 -0.011 0.000 0.338 50 R C -1.757 174.523 176.300 -0.033 0.000 1.062 50 R CA -0.695 55.406 56.100 0.001 0.000 0.902 50 R CB 0.387 30.713 30.300 0.043 0.000 1.050 50 R HN -0.381 7.759 8.270 0.019 0.141 0.461 51 M N 4.052 123.586 119.600 -0.110 0.000 2.144 51 M HA 0.118 4.531 4.480 -0.111 0.000 0.356 51 M C -0.635 175.498 176.300 -0.278 0.000 1.217 51 M CA -1.292 53.903 55.300 -0.176 0.000 1.087 51 M CB 0.298 32.766 32.600 -0.220 0.000 1.609 51 M HN 0.083 8.299 8.290 -0.123 0.000 0.467 52 S N 2.316 117.848 115.700 -0.279 0.000 2.596 52 S HA 0.111 4.322 4.470 -0.433 0.000 0.305 52 S C -2.475 171.765 174.600 -0.601 0.000 1.086 52 S CA 0.019 57.928 58.200 -0.485 0.000 0.909 52 S CB 1.807 64.651 63.200 -0.593 0.000 1.106 52 S HN 0.371 8.566 8.310 -0.192 0.000 0.450 53 I N 6.392 126.657 120.570 -0.508 0.000 2.301 53 I HA 0.024 4.063 4.170 -0.220 0.000 0.292 53 I C -1.552 174.296 176.117 -0.449 0.000 1.046 53 I CA 0.045 61.143 61.300 -0.337 0.000 1.282 53 I CB -0.287 37.636 38.000 -0.128 0.000 1.409 53 I HN 0.786 8.746 8.210 -0.417 0.000 0.484 54 F N 6.968 126.894 119.950 -0.040 0.000 2.497 54 F HA 0.691 5.369 4.527 -0.067 -0.191 0.331 54 F C -0.367 175.377 175.800 -0.094 0.000 1.060 54 F CA -2.450 55.510 58.000 -0.066 0.000 0.989 54 F CB 3.734 42.697 39.000 -0.061 0.000 1.245 54 F HN -0.180 8.074 8.300 -0.077 0.000 0.486 55 V N 1.343 121.316 119.914 0.100 0.000 2.277 55 V HA 0.394 4.681 4.120 -0.029 -0.184 0.269 55 V C 0.236 176.313 176.094 -0.029 0.000 1.036 55 V CA -0.492 61.793 62.300 -0.024 0.000 0.821 55 V CB 0.090 31.837 31.823 -0.127 0.000 1.052 55 V HN 0.093 8.371 8.190 0.147 0.000 0.462 56 V N 1.346 121.245 119.914 -0.025 0.000 3.421 56 V HA 0.387 4.479 4.120 -0.047 0.000 0.316 56 V C -0.837 175.230 176.094 -0.046 0.000 1.347 56 V CA -1.504 60.772 62.300 -0.040 0.000 1.183 56 V CB -0.663 31.137 31.823 -0.038 0.000 1.092 56 V HN 0.242 8.420 8.190 -0.021 0.000 0.433 57 G N 0.093 108.864 108.800 -0.049 0.000 2.404 57 G HA2 0.038 3.972 3.960 -0.043 0.000 0.298 57 G HA3 0.038 3.975 3.960 -0.039 0.000 0.298 57 G C -2.988 171.885 174.900 -0.045 0.000 1.577 57 G CA 0.398 45.472 45.100 -0.044 0.000 0.847 57 G HN -0.746 7.412 8.290 -0.054 0.100 0.598 58 I N 1.141 121.688 120.570 -0.039 0.000 2.521 58 I HA 0.108 4.256 4.170 -0.036 0.000 0.277 58 I C -1.363 174.741 176.117 -0.021 0.000 1.054 58 I CA -1.134 60.146 61.300 -0.034 0.000 1.117 58 I CB 2.093 40.069 38.000 -0.038 0.000 1.217 58 I HN 0.089 8.278 8.210 -0.034 0.000 0.469 59 N N 7.347 126.037 118.700 -0.017 0.000 2.132 59 N HA -0.168 4.565 4.740 -0.011 0.000 0.280 59 N C -0.078 175.428 175.510 -0.007 0.000 1.318 59 N CA 0.044 53.088 53.050 -0.010 0.000 0.822 59 N CB 0.904 39.387 38.487 -0.007 0.000 1.058 59 N HN -0.316 8.053 8.380 -0.019 0.000 0.489 60 P HA -0.030 4.388 4.420 -0.003 0.000 0.234 60 P C -1.008 176.291 177.300 -0.001 0.000 1.167 60 P CA 1.444 64.542 63.100 -0.004 0.000 0.763 60 P CB 0.502 32.199 31.700 -0.004 0.000 0.835 61 E N -3.486 116.714 120.200 -0.000 0.000 2.460 61 E HA 0.093 4.445 4.350 0.002 0.000 0.200 61 E C 0.121 176.723 176.600 0.003 0.000 1.011 61 E CA -0.336 56.065 56.400 0.001 0.000 0.912 61 E CB 0.235 29.935 29.700 0.001 0.000 0.953 61 E HN -0.157 8.118 8.360 -0.002 0.084 0.494 62 G N -0.819 107.983 108.800 0.003 0.000 2.563 62 G HA2 0.299 4.263 3.960 0.007 0.000 0.283 62 G HA3 0.299 4.262 3.960 0.005 0.000 0.283 62 G C -1.551 173.355 174.900 0.009 0.000 1.309 62 G CA -1.607 43.497 45.100 0.006 0.000 1.022 62 G HN -0.723 7.445 8.290 0.001 0.123 0.501 63 P HA -0.190 4.240 4.420 0.017 0.000 0.214 63 P C 1.308 178.622 177.300 0.024 0.000 1.162 63 P CA 2.281 65.392 63.100 0.019 0.000 0.874 63 P CB 0.021 31.734 31.700 0.023 0.000 0.784 64 A N -0.595 122.240 122.820 0.025 0.000 2.009 64 A HA -0.382 3.966 4.320 0.046 0.000 0.222 64 A C 1.600 179.196 177.584 0.021 0.000 1.175 64 A CA 2.829 54.883 52.037 0.028 0.000 0.651 64 A CB -1.274 17.733 19.000 0.012 0.000 0.815 64 A HN 0.190 8.353 8.150 0.022 0.000 0.459 65 A N -2.849 119.978 122.820 0.012 0.000 1.898 65 A HA -0.300 4.024 4.320 0.007 0.000 0.214 65 A C 1.298 178.890 177.584 0.014 0.000 1.183 65 A CA 2.213 54.255 52.037 0.009 0.000 0.622 65 A CB -0.629 18.372 19.000 0.003 0.000 0.824 65 A HN 0.367 8.497 8.150 0.010 0.025 0.444 66 A N -2.357 120.472 122.820 0.015 0.000 1.883 66 A HA -0.297 4.030 4.320 0.013 0.000 0.217 66 A C 1.909 179.506 177.584 0.021 0.000 1.186 66 A CA 2.522 54.568 52.037 0.016 0.000 0.624 66 A CB -0.566 18.444 19.000 0.015 0.000 0.822 66 A HN -0.661 7.417 8.150 0.014 0.080 0.444 67 D N -1.731 118.686 120.400 0.028 0.000 2.123 67 D HA -0.221 4.437 4.640 0.031 0.000 0.196 67 D C 1.506 177.829 176.300 0.038 0.000 0.992 67 D CA 1.593 55.615 54.000 0.035 0.000 0.833 67 D CB 0.625 41.453 40.800 0.047 0.000 0.954 67 D HN -0.219 8.168 8.370 0.028 0.000 0.455 68 G N -1.926 106.897 108.800 0.039 0.000 2.182 68 G HA2 -0.419 3.559 3.960 0.030 0.000 0.248 68 G HA3 -0.419 3.561 3.960 0.033 0.000 0.248 68 G C 0.183 175.118 174.900 0.058 0.000 1.042 68 G CA 0.250 45.373 45.100 0.039 0.000 0.775 68 G HN -0.355 7.957 8.290 0.036 0.000 0.501 69 R N -1.462 119.087 120.500 0.081 0.000 2.144 69 R HA 0.186 4.601 4.340 0.125 0.000 0.195 69 R C -0.143 176.254 176.300 0.162 0.000 1.077 69 R CA 0.209 56.389 56.100 0.132 0.000 1.120 69 R CB 0.934 31.326 30.300 0.153 0.000 1.060 69 R HN -0.537 7.778 8.270 0.075 0.000 0.520 70 M N -0.130 119.550 119.600 0.133 0.000 2.245 70 M HA -0.258 4.278 4.480 0.093 0.000 0.344 70 M C -0.440 175.833 176.300 -0.045 0.000 1.170 70 M CA 1.726 57.047 55.300 0.034 0.000 1.135 70 M CB 0.819 33.397 32.600 -0.037 0.000 1.574 70 M HN -0.270 8.090 8.290 0.118 0.000 0.452 71 R N -0.425 119.995 120.500 -0.135 0.000 2.885 71 R HA 0.348 4.646 4.340 -0.071 0.000 0.260 71 R C -1.045 175.165 176.300 -0.149 0.000 1.107 71 R CA -2.434 53.604 56.100 -0.104 0.000 0.978 71 R CB 3.646 33.909 30.300 -0.061 0.000 1.227 71 R HN 0.661 9.164 8.270 -0.258 -0.387 0.473 72 I N -0.354 120.155 120.570 -0.101 0.000 2.452 72 I HA 0.080 4.351 4.170 -0.104 -0.163 0.287 72 I C 0.954 177.012 176.117 -0.099 0.000 1.079 72 I CA -0.943 60.300 61.300 -0.096 0.000 1.387 72 I CB -1.600 36.356 38.000 -0.072 0.000 1.404 72 I HN 0.190 8.354 8.210 -0.076 0.000 0.522 73 G N 7.509 116.253 108.800 -0.092 0.000 2.336 73 G HA2 -0.201 3.695 3.960 -0.107 0.000 0.194 73 G HA3 -0.201 3.706 3.960 -0.089 0.000 0.194 73 G C -0.356 174.543 174.900 -0.001 0.000 0.999 73 G CA -0.564 44.490 45.100 -0.076 0.000 0.669 73 G HN 0.484 8.724 8.290 -0.083 0.000 0.482 74 D N 2.701 123.031 120.400 -0.117 0.000 2.472 74 D HA -0.028 4.853 4.640 -0.008 -0.246 0.237 74 D C -1.327 174.988 176.300 0.025 0.000 1.141 74 D CA 1.321 55.210 54.000 -0.186 0.000 0.875 74 D CB 0.547 40.751 40.800 -0.994 0.000 1.192 74 D HN -0.690 7.501 8.370 -0.199 0.060 0.450 75 E N 3.239 123.528 120.200 0.150 0.000 2.121 75 E HA 0.457 5.015 4.350 -0.027 -0.224 0.255 75 E C 0.176 176.799 176.600 0.039 0.000 0.906 75 E CA -1.721 54.716 56.400 0.063 0.000 0.745 75 E CB 1.462 31.215 29.700 0.088 0.000 1.155 75 E HN -0.322 8.175 8.360 0.228 0.000 0.424 76 L N 6.334 127.562 121.223 0.008 0.000 2.593 76 L HA -0.384 4.067 4.340 0.184 0.000 0.287 76 L C -0.899 175.961 176.870 -0.016 0.000 1.243 76 L CA 1.774 56.648 54.840 0.056 0.000 0.890 76 L CB 0.006 42.081 42.059 0.027 0.000 1.134 76 L HN -0.017 8.185 8.230 -0.046 0.000 0.502 77 L N 0.152 121.355 121.223 -0.034 0.000 2.663 77 L HA 0.261 4.570 4.340 -0.051 0.000 0.218 77 L C -0.269 176.631 176.870 0.049 0.000 1.043 77 L CA 0.733 55.502 54.840 -0.119 0.000 0.876 77 L CB 1.802 43.481 42.059 -0.632 0.000 1.263 77 L HN 0.672 8.821 8.230 0.019 0.092 0.486 78 E N -3.969 116.273 120.200 0.069 0.000 2.390 78 E HA 0.674 5.291 4.350 0.147 -0.180 0.277 78 E C -1.852 174.806 176.600 0.098 0.000 0.939 78 E CA -1.147 55.332 56.400 0.131 0.000 0.769 78 E CB 4.885 34.711 29.700 0.209 0.000 1.251 78 E HN -0.371 8.012 8.360 0.038 0.000 0.450 79 I N 0.179 120.799 120.570 0.083 0.000 2.571 79 I HA 0.301 4.729 4.170 0.060 -0.222 0.286 79 I C -0.483 175.647 176.117 0.023 0.000 1.134 79 I CA -0.981 60.352 61.300 0.055 0.000 1.052 79 I CB 3.317 41.348 38.000 0.051 0.000 1.237 79 I HN 0.435 8.590 8.210 0.090 0.109 0.435 80 N N 8.553 127.259 118.700 0.009 0.000 2.758 80 N HA -0.424 4.301 4.740 -0.024 0.000 0.248 80 N C -1.207 174.252 175.510 -0.085 0.000 1.076 80 N CA 1.598 54.631 53.050 -0.027 0.000 0.696 80 N CB -0.653 37.821 38.487 -0.023 0.000 0.979 80 N HN 0.451 8.845 8.380 0.023 0.000 0.550 81 N N -5.100 113.540 118.700 -0.100 0.000 2.758 81 N HA -0.303 4.286 4.740 -0.251 0.000 0.248 81 N C -1.779 173.532 175.510 -0.333 0.000 1.076 81 N CA 1.773 54.634 53.050 -0.315 0.000 0.696 81 N CB -1.197 37.021 38.487 -0.449 0.000 0.979 81 N HN 0.369 8.732 8.380 -0.028 0.000 0.550 82 Q N -2.947 116.825 119.800 -0.048 0.000 2.309 82 Q HA 0.195 4.559 4.340 0.039 0.000 0.254 82 Q C -1.206 174.889 176.000 0.158 0.000 0.938 82 Q CA -0.981 54.848 55.803 0.043 0.000 0.789 82 Q CB 3.607 32.348 28.738 0.006 0.000 1.313 82 Q HN -0.138 8.145 8.270 0.022 0.000 0.438 83 I N 4.372 125.097 120.570 0.258 0.000 2.618 83 I HA -0.144 4.335 4.170 0.258 -0.154 0.284 83 I C -0.068 176.156 176.117 0.178 0.000 1.146 83 I CA 1.420 62.870 61.300 0.249 0.000 1.425 83 I CB -0.191 37.968 38.000 0.266 0.000 1.383 83 I HN 0.506 8.912 8.210 0.326 0.000 0.562 84 L N 3.303 124.623 121.223 0.161 0.000 2.515 84 L HA 0.178 4.566 4.340 0.080 0.000 0.223 84 L C 0.617 177.553 176.870 0.111 0.000 1.079 84 L CA -0.320 54.581 54.840 0.101 0.000 0.857 84 L CB 0.879 42.972 42.059 0.056 0.000 1.050 84 L HN 0.289 8.518 8.230 0.177 0.107 0.476 85 Y N 2.245 122.575 120.300 0.050 0.000 2.847 85 Y HA -0.385 4.167 4.550 0.004 0.000 0.370 85 Y C 0.358 176.278 175.900 0.034 0.000 1.335 85 Y CA 2.717 60.844 58.100 0.045 0.000 1.693 85 Y CB 0.009 38.542 38.460 0.123 0.000 1.209 85 Y HN -0.888 7.576 8.280 0.306 0.000 0.517 86 G N 6.895 115.509 108.800 -0.310 0.000 2.376 86 G HA2 -0.308 3.461 3.960 -0.318 0.000 0.208 86 G HA3 -0.308 3.621 3.960 -0.052 0.000 0.208 86 G C -0.822 174.014 174.900 -0.107 0.000 1.032 86 G CA -0.423 44.557 45.100 -0.200 0.000 0.641 86 G HN 0.287 8.331 8.290 -0.410 0.000 0.503 87 R N 1.965 122.431 120.500 -0.057 0.000 2.726 87 R HA -0.007 4.304 4.340 -0.049 0.000 0.272 87 R C -0.686 175.563 176.300 -0.085 0.000 1.097 87 R CA -0.060 56.008 56.100 -0.052 0.000 1.198 87 R CB 0.786 31.073 30.300 -0.021 0.000 1.114 87 R HN 0.120 8.200 8.270 -0.024 0.176 0.550 88 S N -1.999 113.635 115.700 -0.111 0.000 2.565 88 S HA 0.164 4.552 4.470 -0.137 0.000 0.274 88 S C 1.325 175.792 174.600 -0.221 0.000 1.309 88 S CA -0.489 57.596 58.200 -0.190 0.000 1.043 88 S CB 1.264 64.303 63.200 -0.269 0.000 0.939 88 S HN -0.218 8.154 8.310 -0.101 -0.122 0.504 89 H N 5.482 124.522 119.070 -0.050 0.000 2.368 89 H HA -0.517 4.008 4.556 -0.052 0.000 0.292 89 H C 1.503 176.816 175.328 -0.026 0.000 1.117 89 H CA 3.736 59.758 56.048 -0.043 0.000 1.231 89 H CB -0.864 28.874 29.762 -0.039 0.000 1.359 89 H HN 0.636 8.886 8.280 -0.050 0.000 0.490 90 Q N 0.220 119.751 119.800 -0.449 0.000 2.133 90 Q HA -0.491 3.848 4.340 -0.002 0.000 0.208 90 Q C 2.074 178.024 176.000 -0.082 0.000 0.991 90 Q CA 3.279 58.974 55.803 -0.181 0.000 0.867 90 Q CB -0.479 28.104 28.738 -0.260 0.000 0.911 90 Q HN 0.157 7.674 8.270 -1.235 0.011 0.417 91 N N -0.104 118.534 118.700 -0.103 0.000 2.043 91 N HA -0.397 4.317 4.740 -0.043 0.000 0.193 91 N C 1.744 177.243 175.510 -0.017 0.000 1.037 91 N CA 3.309 56.329 53.050 -0.050 0.000 0.851 91 N CB -0.636 37.822 38.487 -0.049 0.000 1.027 91 N HN 0.010 8.186 8.380 -0.163 0.106 0.422 92 A N 0.539 123.355 122.820 -0.006 0.000 1.882 92 A HA -0.507 3.823 4.320 0.017 0.000 0.220 92 A C 1.763 179.358 177.584 0.018 0.000 1.253 92 A CA 3.257 55.303 52.037 0.015 0.000 0.664 92 A CB -0.838 18.179 19.000 0.027 0.000 0.838 92 A HN -0.606 7.533 8.150 -0.018 0.000 0.460 93 S N -1.599 114.115 115.700 0.025 0.000 2.372 93 S HA -0.511 3.973 4.470 0.025 0.000 0.227 93 S C 1.926 176.534 174.600 0.013 0.000 1.044 93 S CA 3.136 61.350 58.200 0.024 0.000 1.050 93 S CB -0.342 62.877 63.200 0.033 0.000 0.901 93 S HN -0.533 7.797 8.310 0.034 0.000 0.447 94 A N 2.268 125.092 122.820 0.005 0.000 1.892 94 A HA -0.276 4.045 4.320 0.001 0.000 0.218 94 A C 2.154 179.739 177.584 0.002 0.000 1.188 94 A CA 2.687 54.724 52.037 0.000 0.000 0.631 94 A CB -0.937 18.059 19.000 -0.007 0.000 0.822 94 A HN -0.652 7.416 8.150 0.002 0.084 0.447 95 I N -1.451 119.120 120.570 0.003 0.000 2.208 95 I HA -0.514 3.655 4.170 -0.001 0.000 0.245 95 I C 2.585 178.704 176.117 0.004 0.000 1.097 95 I CA 4.164 65.466 61.300 0.003 0.000 1.363 95 I CB -0.110 37.895 38.000 0.008 0.000 1.051 95 I HN -0.380 7.756 8.210 0.004 0.076 0.413 96 I N -1.075 119.501 120.570 0.010 0.000 2.226 96 I HA -0.530 3.647 4.170 0.011 0.000 0.245 96 I C 1.860 177.982 176.117 0.007 0.000 1.100 96 I CA 4.101 65.408 61.300 0.011 0.000 1.374 96 I CB -0.250 37.761 38.000 0.017 0.000 1.057 96 I HN -0.356 7.786 8.210 0.013 0.075 0.413 97 K N -0.885 119.519 120.400 0.006 0.000 2.074 97 K HA -0.382 3.941 4.320 0.005 0.000 0.209 97 K C 1.863 178.463 176.600 0.001 0.000 1.048 97 K CA 3.564 59.853 56.287 0.004 0.000 0.926 97 K CB 0.210 32.713 32.500 0.004 0.000 0.713 97 K HN -0.103 8.151 8.250 0.008 0.000 0.444 98 T N -4.457 110.096 114.554 -0.001 0.000 3.023 98 T HA -0.163 4.185 4.350 -0.004 0.000 0.266 98 T C 0.663 175.360 174.700 -0.006 0.000 1.093 98 T CA 1.240 63.337 62.100 -0.004 0.000 1.129 98 T CB 0.089 68.953 68.868 -0.007 0.000 0.899 98 T HN -0.604 7.632 8.240 -0.001 0.004 0.491 99 A N 3.805 126.623 122.820 -0.005 0.000 2.425 99 A HA 0.052 4.365 4.320 -0.012 0.000 0.242 99 A C -2.113 175.469 177.584 -0.003 0.000 1.077 99 A CA -1.424 50.609 52.037 -0.006 0.000 0.781 99 A CB -0.430 18.568 19.000 -0.003 0.000 1.020 99 A HN -0.524 7.475 8.150 -0.002 0.150 0.494 100 P HA 0.120 4.538 4.420 -0.002 0.000 0.274 100 P C -0.093 177.208 177.300 0.001 0.000 1.260 100 P CA -0.730 62.369 63.100 -0.003 0.000 0.793 100 P CB 1.258 32.955 31.700 -0.005 0.000 1.048 101 S N -0.870 114.832 115.700 0.002 0.000 2.393 101 S HA -0.387 4.087 4.470 0.006 0.000 0.235 101 S C 0.570 175.175 174.600 0.008 0.000 1.061 101 S CA 3.233 61.436 58.200 0.005 0.000 1.129 101 S CB 0.022 63.224 63.200 0.005 0.000 1.011 101 S HN 0.149 8.460 8.310 0.001 0.000 0.436 102 K N -0.743 119.661 120.400 0.006 0.000 2.297 102 K HA -0.088 4.239 4.320 0.013 0.000 0.286 102 K C -1.096 175.510 176.600 0.009 0.000 1.053 102 K CA 0.246 56.538 56.287 0.009 0.000 0.940 102 K CB 0.547 33.051 32.500 0.006 0.000 1.019 102 K HN -0.309 7.943 8.250 0.004 0.000 0.475 103 V N 6.646 126.569 119.914 0.016 0.000 2.623 103 V HA 0.103 4.229 4.120 0.010 0.000 0.304 103 V C -1.860 174.250 176.094 0.028 0.000 1.054 103 V CA -2.328 59.983 62.300 0.018 0.000 0.882 103 V CB 3.246 35.082 31.823 0.022 0.000 1.002 103 V HN -0.155 8.047 8.190 0.020 0.000 0.424 104 K N 7.287 127.701 120.400 0.024 0.000 2.284 104 K HA 0.036 4.375 4.320 0.031 0.000 0.287 104 K C -1.061 175.568 176.600 0.048 0.000 1.081 104 K CA -0.264 56.041 56.287 0.031 0.000 0.910 104 K CB 0.288 32.801 32.500 0.022 0.000 1.088 104 K HN 0.406 8.665 8.250 0.015 0.000 0.478 105 L N 6.902 128.165 121.223 0.067 0.000 2.272 105 L HA 0.313 4.839 4.340 0.100 -0.125 0.289 105 L C -1.363 175.548 176.870 0.069 0.000 1.032 105 L CA -0.645 54.261 54.840 0.109 0.000 0.810 105 L CB 1.151 43.323 42.059 0.189 0.000 1.205 105 L HN -0.231 8.038 8.230 0.064 0.000 0.422 106 V N 3.885 123.835 119.914 0.059 0.000 2.304 106 V HA 0.181 4.216 4.120 -0.142 0.000 0.278 106 V C -1.462 174.622 176.094 -0.017 0.000 1.018 106 V CA -0.073 62.205 62.300 -0.036 0.000 0.814 106 V CB 0.072 31.900 31.823 0.008 0.000 1.021 106 V HN 0.459 8.701 8.190 0.087 0.000 0.440 107 F N 4.565 124.503 119.950 -0.020 0.000 2.740 107 F HA 0.748 5.318 4.527 -0.121 -0.116 0.357 107 F C -2.457 173.328 175.800 -0.025 0.000 1.141 107 F CA -3.791 54.179 58.000 -0.051 0.000 1.044 107 F CB 3.415 42.407 39.000 -0.014 0.000 1.430 107 F HN -0.236 7.703 8.300 -0.602 0.000 0.518 108 I N -1.662 119.145 120.570 0.396 0.000 2.646 108 I HA 0.339 4.715 4.170 0.125 -0.130 0.299 108 I C -2.283 174.039 176.117 0.342 0.000 1.036 108 I CA -2.227 59.221 61.300 0.247 0.000 1.074 108 I CB 4.103 42.176 38.000 0.121 0.000 1.258 108 I HN -0.230 8.327 8.210 0.457 -0.072 0.430 109 R N 6.996 127.594 120.500 0.163 0.000 2.246 109 R HA 0.359 4.859 4.340 0.092 -0.105 0.332 109 R C -1.895 174.423 176.300 0.031 0.000 0.974 109 R CA -0.893 55.236 56.100 0.047 0.000 0.837 109 R CB 1.297 31.464 30.300 -0.221 0.000 1.145 109 R HN 0.275 8.480 8.270 0.108 0.130 0.467 110 N N 6.953 125.675 118.700 0.036 0.000 2.410 110 N HA 0.190 4.944 4.740 0.024 0.000 0.287 110 N C 0.161 175.665 175.510 -0.011 0.000 1.044 110 N CA -1.540 51.525 53.050 0.025 0.000 0.881 110 N CB 2.471 40.990 38.487 0.053 0.000 1.405 110 N HN 0.600 9.004 8.380 0.040 0.000 0.490 111 E N 5.281 125.473 120.200 -0.015 0.000 2.401 111 E HA -0.169 4.159 4.350 -0.037 0.000 0.199 111 E C -0.557 176.017 176.600 -0.043 0.000 1.023 111 E CA 2.211 58.593 56.400 -0.029 0.000 0.859 111 E CB -0.934 28.755 29.700 -0.018 0.000 0.780 111 E HN 0.621 8.979 8.360 -0.003 0.000 0.523 112 D N -0.319 120.057 120.400 -0.040 0.000 2.366 112 D HA 0.125 4.729 4.640 -0.059 0.000 0.205 112 D C 0.897 177.129 176.300 -0.113 0.000 1.022 112 D CA 1.350 55.316 54.000 -0.057 0.000 0.868 112 D CB 0.824 41.607 40.800 -0.028 0.000 0.953 112 D HN -0.278 8.344 8.370 -0.022 -0.265 0.514 113 A N 1.460 124.205 122.820 -0.125 0.000 1.873 113 A HA -0.363 3.765 4.320 -0.320 0.000 0.218 113 A C 1.250 178.577 177.584 -0.429 0.000 1.193 113 A CA 3.462 55.331 52.037 -0.281 0.000 0.629 113 A CB -0.681 18.231 19.000 -0.146 0.000 0.826 113 A HN -0.286 7.690 8.150 -0.069 0.133 0.447 114 V N -6.138 113.619 119.914 -0.262 0.000 2.439 114 V HA -0.410 3.555 4.120 -0.258 0.000 0.253 114 V C 0.434 176.394 176.094 -0.224 0.000 1.074 114 V CA 2.882 65.045 62.300 -0.229 0.000 1.076 114 V CB -0.483 31.259 31.823 -0.136 0.000 0.664 114 V HN -0.033 8.049 8.190 -0.181 0.000 0.461 115 N N -3.223 115.360 118.700 -0.196 0.000 2.376 115 N HA -0.043 4.622 4.740 -0.125 0.000 0.177 115 N C 0.944 176.345 175.510 -0.181 0.000 1.024 115 N CA 1.056 54.017 53.050 -0.150 0.000 0.893 115 N CB 0.131 38.559 38.487 -0.099 0.000 0.980 115 N HN -0.318 7.796 8.380 -0.184 0.155 0.439 116 Q N -1.954 117.673 119.800 -0.288 0.000 2.061 116 Q HA -0.103 4.152 4.340 -0.142 0.000 0.195 116 Q C 0.853 176.629 176.000 -0.374 0.000 0.967 116 Q CA 1.874 57.502 55.803 -0.291 0.000 0.829 116 Q CB 1.266 29.824 28.738 -0.300 0.000 0.900 116 Q HN -0.106 7.792 8.270 -0.344 0.166 0.450 117 M N -3.197 115.905 119.600 -0.830 0.000 2.189 117 M HA -0.412 3.957 4.480 -0.184 0.000 0.285 117 M C -0.037 176.184 176.300 -0.132 0.000 1.053 117 M CA 1.610 56.605 55.300 -0.509 0.000 1.091 117 M CB 0.249 32.544 32.600 -0.508 0.000 1.361 117 M HN -0.141 7.460 8.290 -1.148 0.000 0.416 118 A N -0.812 122.011 122.820 0.005 0.000 2.044 118 A HA 0.052 4.361 4.320 -0.018 0.000 0.213 118 A C 0.144 177.710 177.584 -0.030 0.000 1.169 118 A CA 0.079 52.113 52.037 -0.005 0.000 0.724 118 A CB 0.895 19.909 19.000 0.024 0.000 0.840 118 A HN -0.049 8.159 8.150 0.098 0.000 0.463 119 S N -3.783 111.896 115.700 -0.034 0.000 3.711 119 S HA -0.301 4.143 4.470 -0.043 0.000 0.374 119 S C -0.862 173.715 174.600 -0.038 0.000 0.969 119 S CA 0.538 58.711 58.200 -0.044 0.000 1.198 119 S CB -1.334 61.832 63.200 -0.057 0.000 0.903 119 S HN 0.028 8.327 8.310 -0.017 0.000 0.493 120 G N 0.455 109.231 108.800 -0.040 0.000 3.430 120 G HA2 0.222 4.161 3.960 -0.036 0.000 0.298 120 G HA3 0.222 4.165 3.960 -0.029 0.000 0.298 120 G C -2.035 172.833 174.900 -0.054 0.000 2.115 120 G CA -0.221 44.856 45.100 -0.038 0.000 0.686 120 G HN -0.156 8.107 8.290 -0.044 0.000 0.404 121 P HA 0.004 4.336 4.420 -0.148 0.000 0.223 121 P C -0.160 177.112 177.300 -0.047 0.000 1.151 121 P CA -0.274 62.773 63.100 -0.089 0.000 0.787 121 P CB 0.765 32.417 31.700 -0.079 0.000 0.788 122 S N -0.893 114.790 115.700 -0.029 0.000 3.628 122 S HA -0.143 4.320 4.470 -0.012 0.000 0.373 122 S C 0.280 174.876 174.600 -0.006 0.000 0.968 122 S CA 0.046 58.238 58.200 -0.013 0.000 1.215 122 S CB -0.081 63.116 63.200 -0.005 0.000 0.912 122 S HN 0.106 8.358 8.310 -0.032 0.039 0.495 123 S N 0.349 116.043 115.700 -0.010 0.000 2.371 123 S HA -0.031 4.441 4.470 0.003 0.000 0.221 123 S C 0.773 175.372 174.600 -0.001 0.000 1.036 123 S CA 0.666 58.864 58.200 -0.004 0.000 0.965 123 S CB 0.864 64.059 63.200 -0.008 0.000 0.845 123 S HN -0.242 8.058 8.310 -0.016 0.000 0.475 124 G N 0.000 108.797 108.800 -0.004 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 124 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 124 G HN 0.000 8.285 8.290 -0.008 0.000 0.925