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 1a2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1 C C 0.000 175.196 174.990 0.343 0.000 1.270 1 C CA 0.000 59.230 59.018 0.353 0.000 1.963 1 C CB 0.000 27.807 27.740 0.112 0.000 2.134 2 D N 2.383 122.910 120.400 0.212 0.000 2.277 2 D HA 0.230 4.869 4.640 -0.002 0.000 0.208 2 D C 1.900 178.266 176.300 0.110 0.000 0.962 2 D CA 1.509 55.588 54.000 0.132 0.000 0.865 2 D CB 0.235 41.080 40.800 0.074 0.000 0.939 2 D HN 0.700 9.070 8.370 0.000 0.000 0.510 3 A N -1.222 121.629 122.820 0.051 0.000 2.278 3 A HA 0.183 4.502 4.320 -0.002 0.000 0.212 3 A C 0.711 178.148 177.584 -0.246 0.000 1.213 3 A CA -0.051 51.904 52.037 -0.136 0.000 0.840 3 A CB -0.546 18.278 19.000 -0.293 0.000 0.866 3 A HN 0.280 8.430 8.150 0.000 0.000 0.489 4 F N -1.410 118.612 119.950 0.121 0.000 2.746 4 F HA 0.190 4.716 4.527 -0.002 0.000 0.313 4 F C 0.688 176.667 175.800 0.297 0.000 1.095 4 F CA -0.318 57.766 58.000 0.141 0.000 1.224 4 F CB 0.350 39.350 39.000 -0.000 0.000 1.060 4 F HN -0.149 8.151 8.300 0.000 0.000 0.584 5 V N 1.788 121.920 119.914 0.363 0.000 2.557 5 V HA 0.419 4.538 4.120 -0.002 0.000 0.301 5 V C 0.669 176.915 176.094 0.255 0.000 1.026 5 V CA 0.711 63.164 62.300 0.255 0.000 1.137 5 V CB -0.267 31.636 31.823 0.134 0.000 0.917 5 V HN 0.484 8.674 8.190 0.000 0.000 0.484 6 G N 3.820 112.751 108.800 0.218 0.000 2.359 6 G HA2 0.207 4.165 3.960 -0.002 0.000 0.314 6 G HA3 0.207 4.165 3.960 -0.002 0.000 0.314 6 G C -0.762 174.118 174.900 -0.033 0.000 1.364 6 G CA -0.644 44.447 45.100 -0.016 0.000 0.978 6 G HN 0.593 8.883 8.290 0.000 0.000 0.615 7 T N 0.900 115.313 114.554 -0.236 0.000 2.744 7 T HA 0.581 4.930 4.350 -0.002 0.000 0.291 7 T C -0.954 173.593 174.700 -0.255 0.000 0.957 7 T CA 0.280 62.321 62.100 -0.099 0.000 1.002 7 T CB 0.498 69.324 68.868 -0.070 0.000 0.919 7 T HN 0.451 8.691 8.240 0.000 0.000 0.468 8 W N 2.343 123.697 121.300 0.089 0.000 2.702 8 W HA 0.550 5.211 4.660 0.000 0.000 0.331 8 W C 0.054 176.711 176.519 0.230 0.000 1.049 8 W CA -1.073 56.366 57.345 0.157 0.000 1.230 8 W CB 1.205 30.774 29.460 0.182 0.000 1.408 8 W HN 0.362 8.542 8.180 0.000 0.000 0.492 9 K N 2.091 122.717 120.400 0.376 0.000 2.118 9 K HA 0.593 4.912 4.320 -0.002 0.000 0.254 9 K C -0.981 175.631 176.600 0.020 0.000 0.961 9 K CA -1.296 55.105 56.287 0.190 0.000 0.876 9 K CB 1.849 34.398 32.500 0.081 0.000 1.077 9 K HN 0.320 8.570 8.250 0.000 0.000 0.440 10 L N 3.035 124.132 121.223 -0.210 0.000 2.360 10 L HA 0.054 4.393 4.340 -0.002 0.000 0.276 10 L C 0.228 176.932 176.870 -0.277 0.000 1.121 10 L CA 0.370 54.876 54.840 -0.557 0.000 0.845 10 L CB 0.978 42.733 42.059 -0.506 0.000 1.143 10 L HN 0.581 8.811 8.230 0.000 0.000 0.452 11 V N 2.587 122.345 119.914 -0.261 0.000 2.607 11 V HA 0.233 4.352 4.120 -0.002 0.000 0.228 11 V C 0.916 176.936 176.094 -0.123 0.000 1.106 11 V CA 0.926 63.150 62.300 -0.126 0.000 1.141 11 V CB -0.009 31.778 31.823 -0.060 0.000 0.808 11 V HN 0.856 9.046 8.190 0.000 0.000 0.501 12 S N -0.568 115.058 115.700 -0.124 0.000 2.745 12 S HA 0.653 5.122 4.470 -0.002 0.000 0.292 12 S C -0.404 174.118 174.600 -0.131 0.000 1.133 12 S CA 0.042 58.185 58.200 -0.094 0.000 0.998 12 S CB 1.788 64.955 63.200 -0.055 0.000 1.087 12 S HN 0.515 8.825 8.310 0.000 0.000 0.551 13 S N 0.704 116.351 115.700 -0.088 0.000 2.584 13 S HA 0.382 4.851 4.470 -0.002 0.000 0.282 13 S C -1.961 172.629 174.600 -0.017 0.000 1.138 13 S CA -0.640 57.507 58.200 -0.089 0.000 0.987 13 S CB 0.489 63.616 63.200 -0.123 0.000 1.137 13 S HN 0.926 9.236 8.310 0.000 0.000 0.457 14 E N 3.418 123.621 120.200 0.005 0.000 2.331 14 E HA 0.448 4.797 4.350 -0.002 0.000 0.275 14 E C -0.316 176.329 176.600 0.074 0.000 0.895 14 E CA -0.950 55.473 56.400 0.039 0.000 0.753 14 E CB 1.214 30.924 29.700 0.017 0.000 1.216 14 E HN 0.739 9.099 8.360 0.000 0.000 0.434 15 N N 0.683 119.438 118.700 0.092 0.000 2.782 15 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 15 N C -0.163 175.470 175.510 0.204 0.000 1.101 15 N CA 0.482 53.598 53.050 0.110 0.000 0.764 15 N CB -0.560 37.975 38.487 0.080 0.000 1.122 15 N HN 0.506 8.886 8.380 0.000 0.000 0.561 16 F N 1.645 121.612 119.950 0.027 0.000 2.094 16 F HA -0.007 4.518 4.527 -0.002 0.000 0.291 16 F C 2.371 178.223 175.800 0.087 0.000 1.109 16 F CA 1.825 59.862 58.000 0.061 0.000 1.221 16 F CB -0.619 38.393 39.000 0.018 0.000 1.014 16 F HN 0.081 8.381 8.300 0.000 0.000 0.473 17 D N 0.032 120.367 120.400 -0.108 0.000 2.190 17 D HA -0.218 4.421 4.640 -0.002 0.000 0.200 17 D C 1.282 177.480 176.300 -0.169 0.000 0.992 17 D CA 1.771 55.615 54.000 -0.260 0.000 0.854 17 D CB -0.095 40.596 40.800 -0.180 0.000 0.936 17 D HN 0.392 8.762 8.370 0.000 0.000 0.462 18 D N -1.111 119.262 120.400 -0.045 0.000 2.178 18 D HA -0.143 4.496 4.640 -0.002 0.000 0.202 18 D C 1.670 177.982 176.300 0.021 0.000 0.974 18 D CA 0.594 54.587 54.000 -0.010 0.000 0.841 18 D CB -0.340 40.480 40.800 0.033 0.000 0.953 18 D HN 0.355 8.725 8.370 0.000 0.000 0.478 19 Y N 1.059 121.325 120.300 -0.056 0.000 2.220 19 Y HA -0.150 4.399 4.550 -0.002 0.000 0.291 19 Y C 1.900 177.756 175.900 -0.073 0.000 1.129 19 Y CA 1.135 59.224 58.100 -0.019 0.000 1.161 19 Y CB -0.118 38.386 38.460 0.074 0.000 0.997 19 Y HN -0.165 8.115 8.280 0.000 0.000 0.522 20 M N 1.391 120.796 119.600 -0.325 0.000 2.065 20 M HA -0.243 4.236 4.480 -0.002 0.000 0.259 20 M C 2.154 178.275 176.300 -0.299 0.000 1.071 20 M CA 2.422 57.473 55.300 -0.415 0.000 1.109 20 M CB -1.505 30.826 32.600 -0.448 0.000 1.313 20 M HN 0.414 8.704 8.290 0.000 0.000 0.408 21 K N -0.030 120.241 120.400 -0.215 0.000 2.281 21 K HA -0.151 4.167 4.320 -0.002 0.000 0.203 21 K C 1.476 178.012 176.600 -0.107 0.000 1.046 21 K CA 1.272 57.478 56.287 -0.135 0.000 0.938 21 K CB -0.247 32.192 32.500 -0.101 0.000 0.737 21 K HN 0.296 8.546 8.250 0.000 0.000 0.458 22 E N 1.077 121.192 120.200 -0.142 0.000 2.112 22 E HA -0.069 4.280 4.350 -0.002 0.000 0.190 22 E C 2.238 178.788 176.600 -0.085 0.000 0.979 22 E CA 0.970 57.310 56.400 -0.101 0.000 0.814 22 E CB -0.123 29.521 29.700 -0.093 0.000 0.762 22 E HN 0.214 8.574 8.360 0.000 0.000 0.460 23 V N 0.091 119.908 119.914 -0.162 0.000 2.427 23 V HA -0.085 4.034 4.120 -0.002 0.000 0.248 23 V C 1.594 177.746 176.094 0.095 0.000 1.051 23 V CA 1.625 63.923 62.300 -0.003 0.000 1.048 23 V CB -0.454 31.260 31.823 -0.181 0.000 0.666 23 V HN 0.507 8.697 8.190 0.000 0.000 0.456 24 G N -0.609 108.187 108.800 -0.008 0.000 2.157 24 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.118 24 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.118 24 G C -0.156 174.741 174.900 -0.005 0.000 1.032 24 G CA -0.184 44.929 45.100 0.022 0.000 0.697 24 G HN 0.320 8.610 8.290 0.000 0.000 0.495 25 V N 1.008 120.885 119.914 -0.061 0.000 2.614 25 V HA 0.620 4.739 4.120 -0.002 0.000 0.291 25 V C 1.572 177.641 176.094 -0.041 0.000 1.049 25 V CA 0.206 62.466 62.300 -0.068 0.000 1.038 25 V CB 1.319 33.057 31.823 -0.140 0.000 0.980 25 V HN 0.745 8.935 8.190 0.000 0.000 0.481 26 G N 2.298 111.098 108.800 0.000 0.000 2.432 26 G HA2 0.136 4.095 3.960 -0.002 0.000 0.239 26 G HA3 0.136 4.095 3.960 -0.002 0.000 0.239 26 G C 0.386 175.325 174.900 0.066 0.000 1.291 26 G CA -0.102 45.027 45.100 0.049 0.000 0.863 26 G HN 0.674 8.964 8.290 0.000 0.000 0.560 27 F N 3.121 123.046 119.950 -0.043 0.000 2.032 27 F HA -0.275 4.251 4.527 -0.002 0.000 0.297 27 F C 2.669 178.439 175.800 -0.049 0.000 1.125 27 F CA 2.726 60.697 58.000 -0.048 0.000 1.202 27 F CB -0.495 38.486 39.000 -0.032 0.000 0.958 27 F HN 0.453 8.753 8.300 0.000 0.000 0.491 28 A N -1.012 122.067 122.820 0.433 0.000 1.978 28 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 28 A C 2.148 179.787 177.584 0.091 0.000 1.170 28 A CA 2.372 54.573 52.037 0.274 0.000 0.636 28 A CB -1.382 17.730 19.000 0.187 0.000 0.810 28 A HN 0.540 8.690 8.150 0.000 0.000 0.448 29 T N -0.674 113.905 114.554 0.041 0.000 2.809 29 T HA -0.059 4.290 4.350 -0.002 0.000 0.260 29 T C 2.003 176.567 174.700 -0.226 0.000 1.039 29 T CA 1.119 63.198 62.100 -0.034 0.000 1.141 29 T CB -0.204 68.682 68.868 0.029 0.000 0.869 29 T HN 0.521 8.761 8.240 0.000 0.000 0.437 30 R N 1.105 121.461 120.500 -0.240 0.000 2.139 30 R HA -0.046 4.293 4.340 -0.002 0.000 0.243 30 R C 2.248 178.351 176.300 -0.329 0.000 1.145 30 R CA 0.888 56.779 56.100 -0.349 0.000 0.976 30 R CB -0.086 29.997 30.300 -0.362 0.000 0.866 30 R HN 0.204 8.474 8.270 0.000 0.000 0.449 31 K N 0.192 120.433 120.400 -0.265 0.000 2.217 31 K HA -0.031 4.288 4.320 -0.002 0.000 0.202 31 K C 1.951 178.478 176.600 -0.121 0.000 1.051 31 K CA 0.647 56.821 56.287 -0.189 0.000 0.952 31 K CB -0.200 32.226 32.500 -0.123 0.000 0.736 31 K HN 0.118 8.368 8.250 0.000 0.000 0.453 32 V N 0.337 120.167 119.914 -0.140 0.000 2.949 32 V HA 0.109 4.228 4.120 -0.002 0.000 0.245 32 V C 1.949 177.900 176.094 -0.237 0.000 1.086 32 V CA 1.279 63.525 62.300 -0.090 0.000 1.097 32 V CB 0.160 32.011 31.823 0.048 0.000 0.762 32 V HN 0.177 8.367 8.190 0.000 0.000 0.470 33 A N 0.454 122.910 122.820 -0.606 0.000 1.855 33 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 33 A C 2.297 179.801 177.584 -0.133 0.000 1.191 33 A CA 1.737 53.284 52.037 -0.816 0.000 0.613 33 A CB -1.443 16.920 19.000 -1.061 0.000 0.829 33 A HN 0.666 8.816 8.150 0.000 0.000 0.442 34 G N -1.073 107.670 108.800 -0.095 0.000 2.471 34 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.219 34 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.219 34 G C 1.507 176.466 174.900 0.098 0.000 1.125 34 G CA 1.013 46.207 45.100 0.157 0.000 0.775 34 G HN 0.486 8.776 8.290 0.000 0.000 0.548 35 M N 0.656 120.262 119.600 0.011 0.000 2.492 35 M HA 0.386 4.865 4.480 -0.002 0.000 0.262 35 M C 1.372 177.699 176.300 0.045 0.000 1.090 35 M CA 0.099 55.411 55.300 0.020 0.000 1.110 35 M CB 0.054 32.657 32.600 0.005 0.000 1.407 35 M HN 0.185 8.476 8.290 0.000 0.000 0.470 36 A N 1.035 123.896 122.820 0.068 0.000 2.302 36 A HA 0.391 4.710 4.320 -0.002 0.000 0.285 36 A C -0.369 177.250 177.584 0.060 0.000 1.105 36 A CA -0.510 51.583 52.037 0.092 0.000 0.816 36 A CB 0.499 19.599 19.000 0.167 0.000 1.067 36 A HN 0.226 8.376 8.150 0.000 0.000 0.489 37 K N 2.281 122.710 120.400 0.048 0.000 2.499 37 K HA 0.336 4.654 4.320 -0.002 0.000 0.215 37 K C -2.741 173.884 176.600 0.041 0.000 1.041 37 K CA -1.573 54.718 56.287 0.007 0.000 1.031 37 K CB 0.556 33.054 32.500 -0.004 0.000 1.479 37 K HN 0.434 8.684 8.250 0.000 0.000 0.518 38 P HA 0.026 4.446 4.420 0.000 0.000 0.271 38 P C -0.481 176.923 177.300 0.172 0.000 1.233 38 P CA -0.072 63.112 63.100 0.141 0.000 0.795 38 P CB 0.473 32.290 31.700 0.194 0.000 0.936 39 N N 0.050 118.863 118.700 0.188 0.000 2.762 39 N HA 0.273 5.012 4.740 -0.002 0.000 0.252 39 N C -0.880 174.754 175.510 0.207 0.000 1.269 39 N CA -0.285 52.883 53.050 0.196 0.000 0.799 39 N CB -0.092 38.469 38.487 0.123 0.000 1.173 39 N HN 0.361 8.741 8.380 0.000 0.000 0.516 40 M N 3.004 122.770 119.600 0.276 0.000 2.268 40 M HA 0.251 4.730 4.480 -0.002 0.000 0.349 40 M C -1.045 175.389 176.300 0.223 0.000 1.485 40 M CA 0.509 55.905 55.300 0.160 0.000 1.094 40 M CB 0.130 32.686 32.600 -0.073 0.000 1.843 40 M HN 0.333 8.623 8.290 0.000 0.000 0.460 41 I N 7.452 128.114 120.570 0.152 0.000 2.420 41 I HA 0.343 4.512 4.170 -0.002 0.000 0.282 41 I C -0.807 175.385 176.117 0.124 0.000 1.019 41 I CA -0.410 60.984 61.300 0.158 0.000 1.130 41 I CB 1.099 39.154 38.000 0.092 0.000 1.262 41 I HN 0.665 8.875 8.210 0.000 0.000 0.454 42 I N 5.702 126.384 120.570 0.187 0.000 2.353 42 I HA 0.431 4.600 4.170 -0.002 0.000 0.293 42 I C 0.096 176.273 176.117 0.100 0.000 0.992 42 I CA -0.089 61.285 61.300 0.122 0.000 1.268 42 I CB 1.716 39.812 38.000 0.160 0.000 1.387 42 I HN 0.603 8.813 8.210 0.000 0.000 0.478 43 S N 4.900 120.612 115.700 0.021 0.000 2.537 43 S HA 0.736 5.205 4.470 -0.002 0.000 0.270 43 S C -1.039 173.528 174.600 -0.055 0.000 1.142 43 S CA -0.790 57.411 58.200 0.002 0.000 0.870 43 S CB 1.825 65.021 63.200 -0.007 0.000 1.112 43 S HN 0.238 8.548 8.310 0.000 0.000 0.466 44 V N 1.663 121.552 119.914 -0.042 0.000 2.881 44 V HA 0.689 4.808 4.120 -0.002 0.000 0.316 44 V C -0.321 175.735 176.094 -0.063 0.000 1.070 44 V CA -0.838 61.418 62.300 -0.074 0.000 0.976 44 V CB 1.856 33.654 31.823 -0.042 0.000 1.038 44 V HN 1.056 9.246 8.190 0.000 0.000 0.446 45 N N 1.332 119.985 118.700 -0.078 0.000 2.732 45 N HA 0.492 5.231 4.740 -0.002 0.000 0.247 45 N C 0.150 175.624 175.510 -0.060 0.000 1.305 45 N CA 0.603 53.617 53.050 -0.061 0.000 0.762 45 N CB 0.901 39.348 38.487 -0.066 0.000 1.361 45 N HN 1.137 9.517 8.380 0.000 0.000 0.545 46 G N 2.416 111.190 108.800 -0.043 0.000 2.543 46 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.286 46 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.286 46 G C 0.349 175.223 174.900 -0.043 0.000 1.153 46 G CA 0.564 45.643 45.100 -0.036 0.000 0.968 46 G HN 0.641 8.931 8.290 0.000 0.000 0.544 47 D N 0.872 121.245 120.400 -0.045 0.000 2.340 47 D HA 0.127 4.766 4.640 -0.002 0.000 0.220 47 D C 1.148 177.394 176.300 -0.089 0.000 1.039 47 D CA 0.204 54.177 54.000 -0.046 0.000 0.866 47 D CB 0.433 41.218 40.800 -0.025 0.000 0.913 47 D HN 0.379 8.749 8.370 0.000 0.000 0.523 48 L N 1.614 122.762 121.223 -0.124 0.000 2.275 48 L HA 0.292 4.630 4.340 -0.002 0.000 0.288 48 L C -0.641 176.047 176.870 -0.304 0.000 1.046 48 L CA -0.683 54.029 54.840 -0.212 0.000 0.805 48 L CB 2.182 44.136 42.059 -0.174 0.000 1.193 48 L HN -0.218 8.012 8.230 0.000 0.000 0.426 49 V N 2.701 122.274 119.914 -0.568 0.000 2.357 49 V HA 0.351 4.469 4.120 -0.002 0.000 0.284 49 V C 0.056 175.653 176.094 -0.827 0.000 1.018 49 V CA -0.508 61.383 62.300 -0.683 0.000 0.841 49 V CB 1.738 33.053 31.823 -0.846 0.000 0.991 49 V HN 0.739 8.929 8.190 0.000 0.000 0.437 50 T N 6.412 120.719 114.554 -0.413 0.000 2.794 50 T HA 0.661 5.010 4.350 -0.002 0.000 0.280 50 T C -0.151 174.470 174.700 -0.131 0.000 0.987 50 T CA -0.163 61.780 62.100 -0.262 0.000 0.993 50 T CB 1.147 69.924 68.868 -0.151 0.000 0.939 50 T HN 0.431 8.671 8.240 0.000 0.000 0.449 51 I N 3.222 123.766 120.570 -0.044 0.000 2.537 51 I HA 0.340 4.509 4.170 -0.002 0.000 0.276 51 I C -0.090 176.048 176.117 0.035 0.000 1.063 51 I CA -0.824 60.491 61.300 0.025 0.000 1.144 51 I CB 0.935 38.989 38.000 0.090 0.000 1.252 51 I HN 0.301 8.511 8.210 0.000 0.000 0.480 52 R N 3.963 124.481 120.500 0.030 0.000 2.221 52 R HA 0.356 4.694 4.340 -0.002 0.000 0.327 52 R C -0.404 175.930 176.300 0.055 0.000 1.033 52 R CA -0.027 56.094 56.100 0.037 0.000 0.887 52 R CB 1.168 31.484 30.300 0.027 0.000 1.057 52 R HN 0.454 8.724 8.270 0.000 0.000 0.455 53 S N 3.842 119.578 115.700 0.060 0.000 2.528 53 S HA 0.238 4.707 4.470 -0.002 0.000 0.303 53 S C -0.948 173.704 174.600 0.085 0.000 1.123 53 S CA -0.725 57.524 58.200 0.083 0.000 1.138 53 S CB 0.212 63.465 63.200 0.089 0.000 0.984 53 S HN 0.714 9.024 8.310 0.000 0.000 0.474 54 E N 3.334 123.585 120.200 0.085 0.000 1.941 54 E HA 0.242 4.591 4.350 -0.002 0.000 0.275 54 E C 0.058 176.713 176.600 0.091 0.000 1.113 54 E CA -0.347 56.096 56.400 0.072 0.000 0.878 54 E CB 0.674 30.409 29.700 0.057 0.000 1.070 54 E HN 0.686 9.046 8.360 0.000 0.000 0.399 55 S N 0.658 116.420 115.700 0.104 0.000 2.718 55 S HA 0.244 4.713 4.470 -0.002 0.000 0.300 55 S C 1.234 175.906 174.600 0.120 0.000 1.117 55 S CA -0.620 57.660 58.200 0.134 0.000 1.002 55 S CB 1.475 64.798 63.200 0.205 0.000 1.092 55 S HN 0.431 8.741 8.310 0.000 0.000 0.542 56 T N -1.641 112.995 114.554 0.137 0.000 3.085 56 T HA 0.012 4.361 4.350 -0.002 0.000 0.263 56 T C 1.108 175.912 174.700 0.174 0.000 1.127 56 T CA 0.510 62.683 62.100 0.122 0.000 1.103 56 T CB -0.582 68.350 68.868 0.106 0.000 0.921 56 T HN 0.555 8.795 8.240 0.000 0.000 0.510 57 F N 2.096 122.078 119.950 0.053 0.000 2.085 57 F HA 0.524 5.050 4.527 -0.002 0.000 0.284 57 F C 0.756 176.584 175.800 0.047 0.000 1.127 57 F CA 0.266 58.299 58.000 0.054 0.000 1.164 57 F CB -0.166 38.878 39.000 0.073 0.000 1.035 57 F HN 0.008 8.308 8.300 0.000 0.000 0.481 58 K N -0.237 119.943 120.400 -0.368 0.000 2.349 58 K HA 0.391 4.709 4.320 -0.002 0.000 0.243 58 K C -1.743 174.783 176.600 -0.123 0.000 1.058 58 K CA -0.747 55.270 56.287 -0.450 0.000 0.871 58 K CB 1.272 33.364 32.500 -0.680 0.000 1.337 58 K HN 0.036 8.286 8.250 0.000 0.000 0.469 59 N N 0.200 118.839 118.700 -0.101 0.000 2.727 59 N HA 0.189 4.928 4.740 -0.002 0.000 0.252 59 N C -1.607 173.893 175.510 -0.016 0.000 1.283 59 N CA -0.277 52.756 53.050 -0.028 0.000 0.782 59 N CB 1.608 40.080 38.487 -0.025 0.000 1.199 59 N HN 0.538 8.918 8.380 0.000 0.000 0.520 60 T N 0.219 114.779 114.554 0.010 0.000 2.902 60 T HA 0.444 4.793 4.350 -0.002 0.000 0.280 60 T C -0.790 173.930 174.700 0.034 0.000 0.992 60 T CA -0.186 61.928 62.100 0.023 0.000 1.015 60 T CB 1.003 69.897 68.868 0.043 0.000 1.044 60 T HN 0.401 8.641 8.240 0.000 0.000 0.520 61 E N 2.016 122.239 120.200 0.038 0.000 2.388 61 E HA 0.405 4.754 4.350 -0.002 0.000 0.289 61 E C -1.539 175.090 176.600 0.049 0.000 0.944 61 E CA -0.596 55.826 56.400 0.036 0.000 0.792 61 E CB 1.066 30.775 29.700 0.015 0.000 1.239 61 E HN 0.702 9.062 8.360 0.000 0.000 0.412 62 I N 0.661 121.269 120.570 0.063 0.000 2.478 62 I HA 0.573 4.742 4.170 -0.002 0.000 0.287 62 I C -0.872 175.252 176.117 0.011 0.000 1.042 62 I CA -0.671 60.679 61.300 0.084 0.000 1.067 62 I CB 2.061 40.183 38.000 0.203 0.000 1.233 62 I HN 0.162 8.372 8.210 0.000 0.000 0.431 63 S N 6.324 121.963 115.700 -0.102 0.000 2.451 63 S HA 0.881 5.350 4.470 -0.002 0.000 0.301 63 S C -0.636 173.775 174.600 -0.316 0.000 1.116 63 S CA -0.448 57.598 58.200 -0.256 0.000 1.093 63 S CB 1.119 64.211 63.200 -0.181 0.000 1.017 63 S HN 0.661 8.971 8.310 0.000 0.000 0.482 64 F N 0.108 119.829 119.950 -0.381 0.000 3.052 64 F HA 0.701 5.227 4.527 -0.002 0.000 0.323 64 F C -1.441 174.217 175.800 -0.236 0.000 1.178 64 F CA -1.387 56.328 58.000 -0.475 0.000 0.892 64 F CB 0.911 39.350 39.000 -0.935 0.000 1.416 64 F HN 0.249 8.549 8.300 0.000 0.000 0.488 65 K N 0.870 121.398 120.400 0.213 0.000 2.328 65 K HA 0.617 4.935 4.320 -0.002 0.000 0.246 65 K C -1.688 175.106 176.600 0.324 0.000 0.955 65 K CA -1.074 55.316 56.287 0.173 0.000 0.817 65 K CB 2.415 34.963 32.500 0.080 0.000 1.208 65 K HN 0.434 8.684 8.250 0.000 0.000 0.432 66 L N 1.758 123.118 121.223 0.228 0.000 2.455 66 L HA 0.113 4.452 4.340 -0.002 0.000 0.272 66 L C 1.470 178.411 176.870 0.117 0.000 1.174 66 L CA 1.516 56.464 54.840 0.180 0.000 0.869 66 L CB 0.038 42.171 42.059 0.124 0.000 1.130 66 L HN 1.058 9.288 8.230 0.000 0.000 0.474 67 G N 2.396 111.251 108.800 0.092 0.000 2.640 67 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.226 67 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.226 67 G C 0.298 175.246 174.900 0.081 0.000 1.222 67 G CA 0.013 45.152 45.100 0.066 0.000 0.729 67 G HN 0.506 8.796 8.290 0.000 0.000 0.516 68 V N 3.824 123.805 119.914 0.113 0.000 2.425 68 V HA 0.391 4.510 4.120 -0.002 0.000 0.276 68 V C 0.970 177.180 176.094 0.192 0.000 1.017 68 V CA 0.466 62.841 62.300 0.124 0.000 1.062 68 V CB 0.412 32.308 31.823 0.121 0.000 0.997 68 V HN 0.773 8.963 8.190 0.000 0.000 0.476 69 E N 5.830 126.104 120.200 0.123 0.000 2.398 69 E HA 0.417 4.765 4.350 -0.002 0.000 0.263 69 E C -0.570 176.136 176.600 0.176 0.000 1.046 69 E CA -0.406 56.042 56.400 0.081 0.000 0.908 69 E CB 0.730 30.412 29.700 -0.031 0.000 0.963 69 E HN 0.591 8.951 8.360 0.000 0.000 0.431 70 F N -0.998 118.950 119.950 -0.004 0.000 2.643 70 F HA 0.480 5.006 4.527 -0.002 0.000 0.314 70 F C -1.089 174.714 175.800 0.006 0.000 1.096 70 F CA -1.606 56.402 58.000 0.013 0.000 0.953 70 F CB 1.035 40.059 39.000 0.039 0.000 1.345 70 F HN 0.194 8.494 8.300 0.000 0.000 0.468 71 D N 1.674 122.160 120.400 0.143 0.000 2.264 71 D HA 0.223 4.862 4.640 -0.002 0.000 0.250 71 D C -0.941 175.445 176.300 0.143 0.000 1.113 71 D CA 0.210 54.239 54.000 0.048 0.000 0.871 71 D CB 1.752 42.593 40.800 0.069 0.000 1.167 71 D HN 0.737 9.107 8.370 0.000 0.000 0.447 72 E N 1.967 122.175 120.200 0.012 0.000 2.272 72 E HA 0.355 4.704 4.350 -0.002 0.000 0.269 72 E C -1.420 175.184 176.600 0.006 0.000 0.877 72 E CA -0.886 55.560 56.400 0.077 0.000 0.755 72 E CB 1.943 31.673 29.700 0.050 0.000 1.192 72 E HN 0.199 8.559 8.360 0.000 0.000 0.422 73 I N 4.575 125.161 120.570 0.026 0.000 2.371 73 I HA 0.178 4.347 4.170 -0.002 0.000 0.282 73 I C 0.113 176.221 176.117 -0.016 0.000 1.031 73 I CA -0.208 61.085 61.300 -0.011 0.000 1.180 73 I CB 0.734 38.734 38.000 0.001 0.000 1.336 73 I HN 0.568 8.778 8.210 0.000 0.000 0.467 74 T N 3.785 118.305 114.554 -0.056 0.000 2.734 74 T HA 0.331 4.679 4.350 -0.002 0.000 0.314 74 T C 1.412 176.106 174.700 -0.009 0.000 1.057 74 T CA 0.136 62.211 62.100 -0.043 0.000 1.047 74 T CB 0.749 69.549 68.868 -0.113 0.000 0.991 74 T HN 0.709 8.949 8.240 0.000 0.000 0.540 75 A N 1.241 124.086 122.820 0.042 0.000 1.933 75 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 75 A C 1.897 179.540 177.584 0.097 0.000 1.175 75 A CA 1.490 53.566 52.037 0.064 0.000 0.628 75 A CB -0.844 18.271 19.000 0.192 0.000 0.814 75 A HN 0.991 9.141 8.150 0.000 0.000 0.444 76 D N -0.121 120.356 120.400 0.127 0.000 2.344 76 D HA -0.013 4.626 4.640 -0.002 0.000 0.242 76 D C -0.935 175.380 176.300 0.025 0.000 1.159 76 D CA 0.251 54.323 54.000 0.121 0.000 0.859 76 D CB -0.744 40.092 40.800 0.059 0.000 0.925 76 D HN 0.357 8.727 8.370 0.000 0.000 0.510 77 D N 1.098 121.495 120.400 -0.003 0.000 3.400 77 D HA -0.226 4.412 4.640 -0.002 0.000 0.226 77 D C -0.272 175.994 176.300 -0.056 0.000 1.152 77 D CA 0.681 54.666 54.000 -0.026 0.000 1.008 77 D CB -0.595 40.200 40.800 -0.007 0.000 0.866 77 D HN 0.522 8.892 8.370 0.000 0.000 0.402 78 R N 1.497 121.933 120.500 -0.106 0.000 2.512 78 R HA 0.194 4.533 4.340 -0.002 0.000 0.291 78 R C -0.760 175.437 176.300 -0.172 0.000 1.097 78 R CA -0.795 55.197 56.100 -0.180 0.000 0.940 78 R CB 1.294 31.371 30.300 -0.372 0.000 1.198 78 R HN 0.013 8.283 8.270 0.000 0.000 0.429 79 K N 4.929 125.275 120.400 -0.089 0.000 2.315 79 K HA 0.193 4.512 4.320 -0.002 0.000 0.291 79 K C -0.362 176.215 176.600 -0.038 0.000 1.074 79 K CA -0.365 55.894 56.287 -0.047 0.000 0.936 79 K CB 0.524 33.024 32.500 -0.000 0.000 1.049 79 K HN 0.436 8.686 8.250 0.000 0.000 0.471 80 V N 0.633 120.498 119.914 -0.081 0.000 3.019 80 V HA 0.532 4.650 4.120 -0.002 0.000 0.317 80 V C -0.745 175.299 176.094 -0.084 0.000 1.094 80 V CA -1.133 61.139 62.300 -0.046 0.000 1.000 80 V CB 1.768 33.504 31.823 -0.145 0.000 1.060 80 V HN 0.554 8.744 8.190 0.000 0.000 0.443 81 K N 1.976 122.334 120.400 -0.071 0.000 2.389 81 K HA 0.596 4.915 4.320 -0.002 0.000 0.261 81 K C -0.524 175.913 176.600 -0.272 0.000 1.014 81 K CA -0.128 56.057 56.287 -0.170 0.000 0.920 81 K CB 1.540 33.987 32.500 -0.087 0.000 1.149 81 K HN 0.864 9.114 8.250 0.000 0.000 0.444 82 S N 2.515 117.867 115.700 -0.580 0.000 2.654 82 S HA 0.543 5.012 4.470 -0.002 0.000 0.283 82 S C -0.492 173.672 174.600 -0.727 0.000 1.180 82 S CA -0.761 57.034 58.200 -0.674 0.000 1.021 82 S CB 1.164 63.874 63.200 -0.817 0.000 1.018 82 S HN 0.581 8.891 8.310 0.000 0.000 0.532 83 I N 2.279 122.632 120.570 -0.361 0.000 2.571 83 I HA 0.451 4.620 4.170 -0.002 0.000 0.286 83 I C -1.806 174.240 176.117 -0.118 0.000 1.134 83 I CA -0.583 60.622 61.300 -0.158 0.000 1.052 83 I CB 0.624 38.567 38.000 -0.095 0.000 1.237 83 I HN 0.568 8.778 8.210 0.000 0.000 0.435 84 I N 6.852 127.354 120.570 -0.114 0.000 2.377 84 I HA 0.471 4.640 4.170 -0.002 0.000 0.293 84 I C 0.110 176.185 176.117 -0.070 0.000 0.987 84 I CA -0.349 60.840 61.300 -0.184 0.000 1.185 84 I CB 2.085 39.787 38.000 -0.496 0.000 1.341 84 I HN 0.568 8.778 8.210 0.000 0.000 0.455 85 T N 3.345 117.868 114.554 -0.052 0.000 2.901 85 T HA 0.490 4.839 4.350 -0.002 0.000 0.293 85 T C -0.485 174.207 174.700 -0.013 0.000 1.084 85 T CA -0.805 61.288 62.100 -0.010 0.000 1.008 85 T CB 1.935 70.799 68.868 -0.006 0.000 1.170 85 T HN 0.451 8.691 8.240 0.000 0.000 0.509 86 L N 1.927 123.158 121.223 0.014 0.000 2.657 86 L HA 0.317 4.656 4.340 -0.002 0.000 0.239 86 L C -0.055 176.833 176.870 0.031 0.000 1.215 86 L CA -0.363 54.493 54.840 0.026 0.000 1.161 86 L CB -0.225 41.865 42.059 0.053 0.000 1.436 86 L HN 0.774 9.004 8.230 0.000 0.000 0.414 87 D N 2.327 122.737 120.400 0.017 0.000 2.336 87 D HA 0.112 4.751 4.640 -0.002 0.000 0.249 87 D C 0.837 177.154 176.300 0.029 0.000 1.213 87 D CA 0.407 54.418 54.000 0.019 0.000 0.870 87 D CB 1.211 42.015 40.800 0.007 0.000 1.076 87 D HN 0.634 9.004 8.370 0.000 0.000 0.483 88 G N 3.277 112.096 108.800 0.032 0.000 2.386 88 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.295 88 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.295 88 G C 1.097 176.026 174.900 0.049 0.000 0.979 88 G CA 0.563 45.684 45.100 0.034 0.000 1.193 88 G HN 1.145 9.435 8.290 0.000 0.000 0.508 89 G N -1.530 107.312 108.800 0.069 0.000 2.347 89 G HA2 0.127 4.085 3.960 -0.002 0.000 0.247 89 G HA3 0.127 4.085 3.960 -0.002 0.000 0.247 89 G C 0.879 175.891 174.900 0.188 0.000 1.037 89 G CA 1.394 46.554 45.100 0.101 0.000 0.622 89 G HN 2.390 10.680 8.290 0.000 0.000 0.521 90 A N -0.063 122.842 122.820 0.143 0.000 2.311 90 A HA 0.825 5.144 4.320 -0.002 0.000 0.334 90 A C 0.130 177.727 177.584 0.021 0.000 1.139 90 A CA -0.554 51.579 52.037 0.161 0.000 0.830 90 A CB 0.916 19.967 19.000 0.085 0.000 1.234 90 A HN 0.747 8.897 8.150 0.000 0.000 0.483 91 L N 2.041 123.179 121.223 -0.143 0.000 2.302 91 L HA 0.264 4.603 4.340 -0.002 0.000 0.285 91 L C -0.855 175.924 176.870 -0.151 0.000 1.090 91 L CA -0.435 54.256 54.840 -0.248 0.000 0.866 91 L CB 0.657 42.404 42.059 -0.520 0.000 1.244 91 L HN 0.409 8.639 8.230 0.000 0.000 0.435 92 V N 3.723 123.580 119.914 -0.094 0.000 2.348 92 V HA 0.184 4.303 4.120 -0.002 0.000 0.270 92 V C 0.211 176.253 176.094 -0.087 0.000 1.037 92 V CA -0.448 61.809 62.300 -0.072 0.000 0.872 92 V CB 1.174 32.974 31.823 -0.039 0.000 1.002 92 V HN 0.708 8.898 8.190 0.000 0.000 0.464 93 Q N 4.319 124.063 119.800 -0.094 0.000 2.340 93 Q HA 0.555 4.894 4.340 -0.002 0.000 0.259 93 Q C -1.433 174.529 176.000 -0.062 0.000 0.964 93 Q CA -0.452 55.288 55.803 -0.105 0.000 0.900 93 Q CB 1.886 30.552 28.738 -0.120 0.000 1.228 93 Q HN 0.605 8.874 8.270 0.000 0.000 0.449 94 V N 4.843 124.718 119.914 -0.065 0.000 2.370 94 V HA 0.274 4.393 4.120 -0.002 0.000 0.283 94 V C -0.458 175.616 176.094 -0.034 0.000 1.023 94 V CA -0.575 61.711 62.300 -0.023 0.000 0.857 94 V CB 1.528 33.339 31.823 -0.020 0.000 0.985 94 V HN 0.800 8.990 8.190 0.000 0.000 0.443 95 Q N 4.340 124.164 119.800 0.041 0.000 2.347 95 Q HA 0.468 4.807 4.340 -0.002 0.000 0.262 95 Q C -0.840 175.309 176.000 0.249 0.000 0.980 95 Q CA -0.483 55.361 55.803 0.067 0.000 0.867 95 Q CB 2.121 30.881 28.738 0.037 0.000 1.242 95 Q HN 0.605 8.875 8.270 0.000 0.000 0.453 96 K N 2.689 123.192 120.400 0.171 0.000 2.159 96 K HA 0.600 4.919 4.320 -0.002 0.000 0.266 96 K C -1.180 175.618 176.600 0.329 0.000 0.975 96 K CA -0.562 55.842 56.287 0.194 0.000 0.865 96 K CB 1.217 33.745 32.500 0.047 0.000 1.087 96 K HN 0.589 8.839 8.250 0.000 0.000 0.446 97 W N 1.660 122.933 121.300 -0.046 0.000 3.953 97 W HA 0.238 4.897 4.660 -0.001 0.000 0.286 97 W C -1.490 175.011 176.519 -0.031 0.000 1.256 97 W CA -0.753 56.568 57.345 -0.039 0.000 1.244 97 W CB 0.565 30.003 29.460 -0.037 0.000 1.262 97 W HN 0.577 8.757 8.180 0.000 0.000 0.522 98 D N 3.004 123.363 120.400 -0.068 0.000 2.751 98 D HA -0.137 4.502 4.640 -0.002 0.000 0.233 98 D C 1.518 177.661 176.300 -0.262 0.000 1.149 98 D CA 3.009 56.908 54.000 -0.168 0.000 0.682 98 D CB -1.231 39.455 40.800 -0.190 0.000 1.068 98 D HN 1.730 10.100 8.370 0.000 0.000 0.429 99 G N -0.906 107.770 108.800 -0.207 0.000 2.458 99 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.237 99 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.237 99 G C 0.585 175.311 174.900 -0.290 0.000 1.113 99 G CA 0.851 45.833 45.100 -0.197 0.000 0.655 99 G HN 0.543 8.833 8.290 0.000 0.000 0.513 100 K N 0.690 120.781 120.400 -0.515 0.000 2.286 100 K HA 0.518 4.837 4.320 -0.002 0.000 0.256 100 K C 0.179 176.405 176.600 -0.623 0.000 0.999 100 K CA 0.867 56.739 56.287 -0.691 0.000 0.908 100 K CB 0.941 32.730 32.500 -1.185 0.000 0.981 100 K HN 0.337 8.587 8.250 0.000 0.000 0.500 101 S N -0.089 115.363 115.700 -0.413 0.000 2.535 101 S HA 0.331 4.799 4.470 -0.002 0.000 0.272 101 S C -1.381 173.294 174.600 0.125 0.000 1.149 101 S CA -0.671 57.496 58.200 -0.055 0.000 0.888 101 S CB 1.880 65.063 63.200 -0.028 0.000 1.110 101 S HN 0.579 8.889 8.310 0.000 0.000 0.463 102 T N 1.750 116.502 114.554 0.330 0.000 2.901 102 T HA 0.787 5.136 4.350 -0.002 0.000 0.293 102 T C -1.380 173.436 174.700 0.193 0.000 1.084 102 T CA -0.194 62.091 62.100 0.308 0.000 1.008 102 T CB 1.810 70.941 68.868 0.438 0.000 1.170 102 T HN 0.592 8.832 8.240 0.000 0.000 0.509 103 T N 4.002 118.650 114.554 0.156 0.000 2.881 103 T HA 0.526 4.875 4.350 -0.002 0.000 0.291 103 T C -0.813 173.909 174.700 0.037 0.000 0.990 103 T CA -0.605 61.539 62.100 0.073 0.000 0.976 103 T CB 0.591 69.487 68.868 0.046 0.000 0.970 103 T HN 0.467 8.707 8.240 0.000 0.000 0.438 104 I N 3.475 124.046 120.570 0.002 0.000 2.328 104 I HA 0.403 4.572 4.170 -0.002 0.000 0.287 104 I C 0.272 176.351 176.117 -0.064 0.000 1.012 104 I CA -0.761 60.515 61.300 -0.041 0.000 1.195 104 I CB 0.887 38.862 38.000 -0.041 0.000 1.350 104 I HN 0.446 8.656 8.210 0.000 0.000 0.464 105 K N 6.771 127.130 120.400 -0.069 0.000 2.235 105 K HA 0.532 4.851 4.320 -0.002 0.000 0.266 105 K C -0.227 176.326 176.600 -0.079 0.000 0.980 105 K CA -0.662 55.587 56.287 -0.064 0.000 0.849 105 K CB 1.962 34.439 32.500 -0.039 0.000 1.098 105 K HN 0.420 8.670 8.250 0.000 0.000 0.445 106 R N 3.553 123.998 120.500 -0.092 0.000 2.396 106 R HA 0.123 4.462 4.340 -0.002 0.000 0.292 106 R C -0.264 176.084 176.300 0.081 0.000 1.240 106 R CA -0.541 55.507 56.100 -0.087 0.000 1.270 106 R CB 0.820 30.990 30.300 -0.217 0.000 1.108 106 R HN 0.590 8.860 8.270 0.000 0.000 0.573 107 K N 0.880 121.323 120.400 0.071 0.000 2.209 107 K HA 0.554 4.873 4.320 -0.002 0.000 0.238 107 K C -0.256 176.371 176.600 0.044 0.000 1.028 107 K CA -1.000 55.351 56.287 0.107 0.000 0.935 107 K CB 1.176 33.699 32.500 0.038 0.000 1.162 107 K HN 0.023 8.273 8.250 0.000 0.000 0.485 108 R N -0.113 120.370 120.500 -0.029 0.000 2.628 108 R HA 0.297 4.636 4.340 -0.002 0.000 0.288 108 R C -1.971 174.293 176.300 -0.060 0.000 0.980 108 R CA -0.380 55.651 56.100 -0.115 0.000 0.891 108 R CB 1.736 31.879 30.300 -0.261 0.000 1.188 108 R HN 0.751 9.021 8.270 0.000 0.000 0.450 109 D N 2.929 123.306 120.400 -0.038 0.000 2.402 109 D HA 0.414 5.053 4.640 -0.002 0.000 0.252 109 D C 0.469 176.774 176.300 0.009 0.000 1.294 109 D CA 0.920 54.914 54.000 -0.010 0.000 0.948 109 D CB 1.603 42.403 40.800 -0.001 0.000 1.202 109 D HN 0.688 9.058 8.370 0.000 0.000 0.561 110 G N 3.503 112.306 108.800 0.005 0.000 2.646 110 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.324 110 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.324 110 G C 0.766 175.694 174.900 0.046 0.000 1.195 110 G CA 0.752 45.864 45.100 0.019 0.000 0.976 110 G HN 0.576 8.866 8.290 0.000 0.000 0.546 111 D N 1.681 122.121 120.400 0.068 0.000 2.328 111 D HA 0.236 4.875 4.640 -0.002 0.000 0.221 111 D C 0.791 177.220 176.300 0.214 0.000 1.072 111 D CA 0.599 54.668 54.000 0.114 0.000 0.850 111 D CB 0.179 41.024 40.800 0.074 0.000 0.922 111 D HN 0.610 8.980 8.370 0.000 0.000 0.516 112 K N -0.136 120.363 120.400 0.164 0.000 2.281 112 K HA 0.553 4.872 4.320 -0.002 0.000 0.242 112 K C -1.194 175.413 176.600 0.012 0.000 0.971 112 K CA -1.092 55.299 56.287 0.173 0.000 0.834 112 K CB 2.531 35.094 32.500 0.105 0.000 1.181 112 K HN -0.096 8.154 8.250 0.000 0.000 0.435 113 L N 2.055 123.216 121.223 -0.103 0.000 2.294 113 L HA 0.361 4.699 4.340 -0.002 0.000 0.283 113 L C -1.445 175.368 176.870 -0.095 0.000 1.015 113 L CA -0.569 54.070 54.840 -0.335 0.000 0.831 113 L CB 1.448 42.959 42.059 -0.914 0.000 1.217 113 L HN 0.336 8.566 8.230 0.000 0.000 0.420 114 V N 6.009 125.886 119.914 -0.062 0.000 2.383 114 V HA 0.423 4.542 4.120 -0.002 0.000 0.275 114 V C -0.128 175.946 176.094 -0.033 0.000 1.036 114 V CA -0.617 61.677 62.300 -0.009 0.000 0.889 114 V CB 1.564 33.383 31.823 -0.007 0.000 0.985 114 V HN 0.486 8.676 8.190 0.000 0.000 0.459 115 V N 5.356 125.262 119.914 -0.013 0.000 2.398 115 V HA 0.466 4.585 4.120 -0.002 0.000 0.286 115 V C 0.166 176.218 176.094 -0.070 0.000 1.026 115 V CA -0.472 61.789 62.300 -0.065 0.000 0.868 115 V CB 1.433 33.207 31.823 -0.082 0.000 0.982 115 V HN 0.920 9.110 8.190 0.000 0.000 0.443 119 M N 4.361 124.153 119.600 0.320 0.000 3.600 119 M HA 0.520 4.999 4.480 -0.002 0.000 0.397 119 M C -0.652 175.720 176.300 0.120 0.000 1.860 119 M CA -0.536 54.907 55.300 0.239 0.000 0.514 119 M CB 0.147 32.858 32.600 0.185 0.000 1.473 119 M HN 0.726 9.016 8.290 0.000 0.000 0.485 120 K N 1.758 122.210 120.400 0.086 0.000 6.098 120 K HA -0.139 4.180 4.320 -0.002 0.000 0.538 120 K C 0.660 177.290 176.600 0.049 0.000 1.338 120 K CA 1.030 57.344 56.287 0.045 0.000 1.473 120 K CB -1.201 31.307 32.500 0.013 0.000 1.815 120 K HN 1.407 9.657 8.250 0.000 0.000 0.359 121 G N 1.395 110.225 108.800 0.049 0.000 4.526 121 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.217 121 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.217 121 G C 0.233 175.171 174.900 0.062 0.000 1.428 121 G CA 0.038 45.165 45.100 0.044 0.000 0.928 121 G HN 1.196 9.486 8.290 0.000 0.000 0.639 122 V N 2.922 122.886 119.914 0.085 0.000 2.529 122 V HA 0.565 4.684 4.120 -0.002 0.000 0.292 122 V C 0.436 176.626 176.094 0.160 0.000 1.028 122 V CA 1.672 64.041 62.300 0.116 0.000 1.074 122 V CB 1.196 33.098 31.823 0.131 0.000 0.958 122 V HN 1.267 9.457 8.190 0.000 0.000 0.481 123 T N 5.229 119.846 114.554 0.104 0.000 2.890 123 T HA 0.403 4.752 4.350 -0.002 0.000 0.295 123 T C -0.366 174.341 174.700 0.011 0.000 0.993 123 T CA -0.070 62.059 62.100 0.049 0.000 0.979 123 T CB 1.164 70.045 68.868 0.022 0.000 0.967 123 T HN 0.978 9.218 8.240 0.000 0.000 0.441 124 S N 3.302 118.960 115.700 -0.069 0.000 2.632 124 S HA 0.691 5.160 4.470 -0.002 0.000 0.267 124 S C -0.339 174.216 174.600 -0.075 0.000 1.276 124 S CA -0.178 57.998 58.200 -0.041 0.000 0.998 124 S CB 0.610 63.790 63.200 -0.032 0.000 0.953 124 S HN 0.819 9.129 8.310 0.000 0.000 0.547 125 T N 3.878 118.408 114.554 -0.041 0.000 3.031 125 T HA 0.444 4.793 4.350 -0.002 0.000 0.305 125 T C -1.119 173.546 174.700 -0.058 0.000 0.985 125 T CA -0.615 61.457 62.100 -0.047 0.000 1.008 125 T CB 0.819 69.673 68.868 -0.023 0.000 1.005 125 T HN 0.624 8.864 8.240 0.000 0.000 0.444 126 R N 2.120 122.584 120.500 -0.061 0.000 2.451 126 R HA 0.633 4.972 4.340 -0.002 0.000 0.307 126 R C -0.901 175.415 176.300 0.026 0.000 0.965 126 R CA -0.829 55.224 56.100 -0.079 0.000 0.865 126 R CB 1.936 32.159 30.300 -0.128 0.000 1.174 126 R HN 0.355 8.625 8.270 0.000 0.000 0.455 127 V N 3.957 123.840 119.914 -0.052 0.000 2.509 127 V HA 0.345 4.464 4.120 -0.002 0.000 0.284 127 V C -0.468 175.591 176.094 -0.059 0.000 1.047 127 V CA -0.498 61.813 62.300 0.017 0.000 0.952 127 V CB 0.493 32.312 31.823 -0.008 0.000 0.988 127 V HN 0.541 8.731 8.190 0.000 0.000 0.469 128 Y N 1.731 122.029 120.300 -0.004 0.000 2.650 128 Y HA 0.724 5.273 4.550 -0.002 0.000 0.331 128 Y C 0.240 176.280 175.900 0.233 0.000 1.082 128 Y CA -1.176 56.980 58.100 0.094 0.000 1.171 128 Y CB 1.658 40.154 38.460 0.060 0.000 1.326 128 Y HN 0.657 8.937 8.280 0.000 0.000 0.513 129 E N 0.592 121.112 120.200 0.533 0.000 2.354 129 E HA 0.298 4.647 4.350 -0.002 0.000 0.283 129 E C -1.334 175.438 176.600 0.286 0.000 0.938 129 E CA -0.884 55.775 56.400 0.431 0.000 0.777 129 E CB 1.250 31.061 29.700 0.183 0.000 1.222 129 E HN 0.588 8.948 8.360 0.000 0.000 0.423 130 R N 1.693 122.168 120.500 -0.042 0.000 2.494 130 R HA 0.050 4.389 4.340 -0.002 0.000 0.291 130 R C 0.224 176.405 176.300 -0.198 0.000 0.953 130 R CA 0.759 56.588 56.100 -0.451 0.000 1.098 130 R CB 0.320 30.307 30.300 -0.522 0.000 0.911 130 R HN 0.480 8.750 8.270 0.000 0.000 0.407 131 A N 0.000 122.701 122.820 -0.198 0.000 2.254 131 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 131 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 131 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 131 A HN 0.000 8.150 8.150 0.000 0.000 0.486