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 1g5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFLGTWKL VDSKNFDDYM KSLGVGFATR QVASMTKPTT IIEKNGDILT DATA SEQUENCE LKTHSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHLQKWDGQ DATA SEQUENCE ETTLVRELID GKLILTLTHG TAVCTRTYEK EA 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 V HA 0.000 4.392 4.120 0.453 0.000 0.244 1 V C 0.000 176.270 176.094 0.293 0.000 1.182 1 V CA 0.000 62.456 62.300 0.260 0.000 1.235 1 V CB 0.000 31.878 31.823 0.092 0.000 1.184 2 D N 3.054 123.565 120.400 0.185 0.000 2.097 2 D HA -0.160 4.555 4.640 0.125 0.000 0.195 2 D C 1.417 177.806 176.300 0.148 0.000 0.989 2 D CA 2.504 56.586 54.000 0.137 0.000 0.827 2 D CB -0.284 40.564 40.800 0.080 0.000 0.966 2 D HN 0.247 8.705 8.370 0.146 0.000 0.456 3 A N -1.616 121.274 122.820 0.117 0.000 2.024 3 A HA -0.211 4.154 4.320 0.075 0.000 0.220 3 A C 1.635 179.285 177.584 0.111 0.000 1.164 3 A CA 2.112 54.186 52.037 0.061 0.000 0.643 3 A CB -0.878 18.096 19.000 -0.043 0.000 0.806 3 A HN 0.120 8.336 8.150 0.110 0.000 0.451 4 F N -3.493 116.584 119.950 0.212 0.000 2.234 4 F HA -0.195 4.541 4.527 0.348 0.000 0.299 4 F C -0.194 175.835 175.800 0.382 0.000 1.087 4 F CA 2.312 60.481 58.000 0.282 0.000 1.340 4 F CB 0.059 39.136 39.000 0.129 0.000 1.031 4 F HN -0.845 7.621 8.300 0.346 0.042 0.500 5 L N -1.808 119.633 121.223 0.364 0.000 2.485 5 L HA -0.126 4.526 4.340 0.233 -0.172 0.279 5 L C 0.194 177.134 176.870 0.118 0.000 1.124 5 L CA 0.350 55.320 54.840 0.216 0.000 0.888 5 L CB -1.535 40.594 42.059 0.117 0.000 1.217 5 L HN -0.801 7.507 8.230 0.315 0.111 0.464 6 G N 4.085 112.944 108.800 0.097 0.000 2.328 6 G HA2 0.032 3.909 3.960 -0.138 0.000 0.299 6 G HA3 0.032 3.767 3.960 -0.374 0.000 0.299 6 G C -2.926 171.862 174.900 -0.186 0.000 1.435 6 G CA -0.373 44.634 45.100 -0.156 0.000 0.865 6 G HN -0.080 8.337 8.290 0.212 0.000 0.601 7 T N 1.905 116.279 114.554 -0.301 0.000 2.889 7 T HA 0.030 4.393 4.350 0.021 0.000 0.291 7 T C -1.094 173.401 174.700 -0.342 0.000 0.995 7 T CA 1.220 63.216 62.100 -0.174 0.000 1.092 7 T CB 1.000 69.797 68.868 -0.117 0.000 0.954 7 T HN 0.110 8.155 8.240 -0.324 0.000 0.506 8 W N 4.826 126.178 121.300 0.087 0.000 2.884 8 W HA 0.363 5.264 4.660 0.134 -0.160 0.336 8 W C -1.920 174.767 176.519 0.281 0.000 1.038 8 W CA -1.139 56.299 57.345 0.155 0.000 1.247 8 W CB 2.535 32.050 29.460 0.091 0.000 1.351 8 W HN 0.374 8.732 8.180 0.296 0.000 0.446 9 K N 1.015 121.667 120.400 0.421 0.000 2.123 9 K HA 0.288 4.784 4.320 0.294 0.000 0.259 9 K C -1.200 175.489 176.600 0.148 0.000 0.960 9 K CA -1.522 54.929 56.287 0.274 0.000 0.872 9 K CB 2.862 35.434 32.500 0.120 0.000 1.079 9 K HN -0.037 8.421 8.250 0.347 0.000 0.440 10 L N 3.582 124.715 121.223 -0.150 0.000 2.477 10 L HA -0.170 3.469 4.340 -1.168 0.000 0.272 10 L C -0.457 176.262 176.870 -0.250 0.000 1.157 10 L CA 1.421 55.924 54.840 -0.562 0.000 0.889 10 L CB 0.130 41.853 42.059 -0.560 0.000 1.158 10 L HN 0.282 8.498 8.230 -0.023 0.000 0.473 11 V N 7.179 126.963 119.914 -0.216 0.000 2.690 11 V HA 0.112 4.190 4.120 -0.070 0.000 0.240 11 V C -0.583 175.454 176.094 -0.095 0.000 1.078 11 V CA 1.246 63.491 62.300 -0.090 0.000 1.102 11 V CB 1.618 33.436 31.823 -0.008 0.000 0.800 11 V HN 0.458 8.459 8.190 -0.315 0.000 0.479 12 D N -1.096 119.238 120.400 -0.110 0.000 2.732 12 D HA 0.235 4.830 4.640 -0.075 0.000 0.229 12 D C -2.247 174.002 176.300 -0.085 0.000 1.152 12 D CA -0.797 53.158 54.000 -0.075 0.000 0.854 12 D CB 2.984 43.768 40.800 -0.026 0.000 1.590 12 D HN -0.340 7.943 8.370 -0.145 0.000 0.468 13 S N 1.266 116.931 115.700 -0.058 0.000 2.395 13 S HA 0.114 4.610 4.470 0.043 0.000 0.207 13 S C -0.510 174.132 174.600 0.071 0.000 1.454 13 S CA -1.147 57.059 58.200 0.011 0.000 1.211 13 S CB 0.911 64.083 63.200 -0.046 0.000 1.093 13 S HN 0.219 8.495 8.310 -0.057 0.000 0.472 14 K N 4.880 125.321 120.400 0.069 0.000 2.339 14 K HA -0.093 4.264 4.320 0.063 0.000 0.286 14 K C -0.580 176.080 176.600 0.100 0.000 1.050 14 K CA 0.646 56.975 56.287 0.070 0.000 0.956 14 K CB 0.530 33.057 32.500 0.046 0.000 0.990 14 K HN -0.467 7.816 8.250 0.054 0.000 0.475 15 N N 2.416 121.183 118.700 0.112 0.000 2.776 15 N HA -0.342 4.466 4.740 0.113 0.000 0.249 15 N C 0.163 175.778 175.510 0.174 0.000 1.111 15 N CA 1.448 54.571 53.050 0.121 0.000 0.711 15 N CB -2.142 36.397 38.487 0.086 0.000 1.065 15 N HN 0.652 9.090 8.380 0.097 0.000 0.556 16 F N 0.554 120.546 119.950 0.071 0.000 2.039 16 F HA -0.331 4.273 4.527 0.129 0.000 0.294 16 F C 0.539 176.424 175.800 0.142 0.000 1.130 16 F CA 4.898 62.962 58.000 0.106 0.000 1.189 16 F CB 0.104 39.141 39.000 0.062 0.000 0.983 16 F HN -0.905 7.579 8.300 0.306 0.000 0.471 17 D N -1.288 119.285 120.400 0.289 0.000 2.191 17 D HA -0.394 4.327 4.640 0.135 0.000 0.195 17 D C 1.909 178.253 176.300 0.074 0.000 1.003 17 D CA 4.400 58.493 54.000 0.155 0.000 0.867 17 D CB -0.779 40.116 40.800 0.159 0.000 0.926 17 D HN 0.131 8.781 8.370 0.466 0.000 0.450 18 D N -1.738 118.714 120.400 0.087 0.000 2.097 18 D HA -0.239 4.430 4.640 0.049 0.000 0.197 18 D C 1.775 178.113 176.300 0.063 0.000 0.984 18 D CA 2.914 56.955 54.000 0.069 0.000 0.826 18 D CB -0.144 40.702 40.800 0.077 0.000 0.973 18 D HN -0.035 8.375 8.370 0.116 0.029 0.460 19 Y N 1.165 121.438 120.300 -0.045 0.000 2.128 19 Y HA -0.460 4.092 4.550 0.002 0.000 0.284 19 Y C 1.941 177.780 175.900 -0.102 0.000 1.154 19 Y CA 3.315 61.374 58.100 -0.067 0.000 1.149 19 Y CB 0.028 38.417 38.460 -0.117 0.000 0.976 19 Y HN -0.794 7.591 8.280 0.175 0.000 0.505 20 M N -2.681 116.769 119.600 -0.250 0.000 2.108 20 M HA -0.456 3.794 4.480 -0.383 0.000 0.261 20 M C 2.373 178.577 176.300 -0.161 0.000 1.066 20 M CA 2.152 57.294 55.300 -0.264 0.000 1.107 20 M CB -1.097 31.396 32.600 -0.178 0.000 1.356 20 M HN -0.102 8.116 8.290 -0.119 0.000 0.406 21 K N -0.619 119.734 120.400 -0.079 0.000 2.057 21 K HA -0.319 3.986 4.320 -0.025 0.000 0.207 21 K C 2.758 179.333 176.600 -0.041 0.000 1.049 21 K CA 2.988 59.254 56.287 -0.036 0.000 0.931 21 K CB -0.101 32.399 32.500 0.000 0.000 0.714 21 K HN -0.396 7.819 8.250 -0.057 0.000 0.440 22 S N -0.328 115.343 115.700 -0.047 0.000 2.370 22 S HA -0.256 4.223 4.470 0.015 0.000 0.226 22 S C 1.964 176.587 174.600 0.038 0.000 1.033 22 S CA 2.927 61.132 58.200 0.008 0.000 1.011 22 S CB -0.097 63.132 63.200 0.048 0.000 0.852 22 S HN -0.547 7.726 8.310 -0.063 0.000 0.457 23 L N -2.793 118.340 121.223 -0.149 0.000 2.093 23 L HA -0.192 3.966 4.340 -0.305 0.000 0.208 23 L C 0.528 177.357 176.870 -0.067 0.000 1.085 23 L CA 1.289 55.989 54.840 -0.233 0.000 0.755 23 L CB 0.829 42.646 42.059 -0.403 0.000 0.904 23 L HN -0.756 7.314 8.230 -0.266 0.000 0.435 24 G N -2.714 106.052 108.800 -0.056 0.000 2.943 24 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.250 24 G HA3 -0.302 3.664 3.960 0.010 0.000 0.250 24 G C -0.964 173.923 174.900 -0.023 0.000 0.996 24 G CA -0.444 44.647 45.100 -0.015 0.000 1.248 24 G HN -0.682 7.466 8.290 -0.087 0.090 0.589 25 V N 1.225 121.120 119.914 -0.031 0.000 2.569 25 V HA 0.166 4.271 4.120 -0.025 0.000 0.301 25 V C -0.104 175.983 176.094 -0.011 0.000 1.044 25 V CA -1.113 61.167 62.300 -0.034 0.000 0.874 25 V CB 2.626 34.410 31.823 -0.065 0.000 1.002 25 V HN -0.672 7.500 8.190 -0.030 0.000 0.424 26 G N 4.273 113.064 108.800 -0.015 0.000 2.614 26 G HA2 -0.027 3.979 3.960 0.077 0.000 0.239 26 G HA3 -0.027 3.909 3.960 -0.040 0.000 0.239 26 G C 0.828 175.710 174.900 -0.030 0.000 1.240 26 G CA -0.872 44.229 45.100 0.002 0.000 0.842 26 G HN 0.156 8.431 8.290 -0.025 0.000 0.584 27 F N 0.506 120.448 119.950 -0.013 0.000 2.126 27 F HA -0.411 4.113 4.527 -0.006 0.000 0.299 27 F C 1.130 176.920 175.800 -0.017 0.000 1.096 27 F CA 2.119 60.113 58.000 -0.010 0.000 1.255 27 F CB -0.558 38.440 39.000 -0.003 0.000 0.997 27 F HN 0.237 8.727 8.300 0.317 0.000 0.479 28 A N -0.814 121.612 122.820 -0.657 0.000 1.898 28 A HA -0.159 4.022 4.320 -0.231 0.000 0.216 28 A C 2.332 179.772 177.584 -0.241 0.000 1.181 28 A CA 3.060 54.856 52.037 -0.401 0.000 0.620 28 A CB -1.213 17.479 19.000 -0.513 0.000 0.819 28 A HN 0.190 7.630 8.150 -1.183 0.000 0.442 29 T N 1.093 115.487 114.554 -0.266 0.000 2.857 29 T HA -0.334 3.774 4.350 -0.402 0.000 0.266 29 T C 1.828 176.415 174.700 -0.188 0.000 1.048 29 T CA 4.105 66.011 62.100 -0.323 0.000 1.139 29 T CB -0.399 68.229 68.868 -0.401 0.000 0.874 29 T HN -0.508 7.561 8.240 -0.284 0.000 0.455 30 R N 1.558 122.012 120.500 -0.077 0.000 2.091 30 R HA -0.446 3.947 4.340 0.088 0.000 0.238 30 R C 2.108 178.469 176.300 0.102 0.000 1.136 30 R CA 3.567 59.695 56.100 0.047 0.000 0.959 30 R CB -0.228 30.103 30.300 0.052 0.000 0.856 30 R HN -0.112 8.099 8.270 -0.099 0.000 0.437 31 Q N -1.226 118.604 119.800 0.050 0.000 2.096 31 Q HA -0.178 4.205 4.340 0.072 0.000 0.197 31 Q C 2.492 178.489 176.000 -0.005 0.000 0.964 31 Q CA 2.828 58.658 55.803 0.046 0.000 0.838 31 Q CB 0.268 29.046 28.738 0.066 0.000 0.906 31 Q HN -0.458 7.822 8.270 0.017 0.000 0.444 32 V N 0.200 120.084 119.914 -0.049 0.000 2.358 32 V HA -0.473 3.616 4.120 -0.050 0.000 0.246 32 V C 1.690 177.735 176.094 -0.081 0.000 1.047 32 V CA 3.715 65.972 62.300 -0.072 0.000 1.035 32 V CB -0.156 31.609 31.823 -0.098 0.000 0.658 32 V HN -0.213 7.934 8.190 -0.071 0.000 0.452 33 A N -1.543 121.232 122.820 -0.074 0.000 1.972 33 A HA -0.230 4.063 4.320 -0.044 0.000 0.219 33 A C 1.137 178.561 177.584 -0.266 0.000 1.169 33 A CA 3.157 55.175 52.037 -0.030 0.000 0.635 33 A CB -0.688 18.408 19.000 0.160 0.000 0.810 33 A HN -0.162 7.942 8.150 -0.076 0.000 0.446 34 S N -1.565 113.989 115.700 -0.244 0.000 2.368 34 S HA -0.237 3.587 4.470 -1.077 0.000 0.224 34 S C 1.462 175.890 174.600 -0.286 0.000 1.029 34 S CA 2.503 60.431 58.200 -0.452 0.000 0.988 34 S CB 0.036 63.178 63.200 -0.095 0.000 0.838 34 S HN -0.701 7.604 8.310 -0.008 0.000 0.462 35 M N 0.724 120.234 119.600 -0.150 0.000 2.159 35 M HA -0.187 4.234 4.480 -0.098 0.000 0.263 35 M C 0.358 176.592 176.300 -0.110 0.000 1.063 35 M CA 2.307 57.543 55.300 -0.106 0.000 1.110 35 M CB 0.591 33.157 32.600 -0.058 0.000 1.374 35 M HN -0.683 7.541 8.290 -0.111 0.000 0.411 36 T N 2.159 116.644 114.554 -0.115 0.000 2.916 36 T HA -0.100 4.223 4.350 -0.044 0.000 0.303 36 T C -0.870 173.762 174.700 -0.113 0.000 1.025 36 T CA 1.020 63.074 62.100 -0.076 0.000 1.142 36 T CB 0.555 69.405 68.868 -0.029 0.000 0.947 36 T HN -0.462 7.699 8.240 -0.131 0.000 0.544 37 K N 4.964 125.324 120.400 -0.066 0.000 2.357 37 K HA 0.347 4.587 4.320 -0.134 0.000 0.251 37 K C -1.988 174.617 176.600 0.008 0.000 1.069 37 K CA -3.436 52.807 56.287 -0.074 0.000 0.994 37 K CB -0.946 31.508 32.500 -0.077 0.000 1.411 37 K HN -0.052 8.177 8.250 -0.035 0.000 0.450 38 P HA 0.200 4.863 4.420 0.158 -0.148 0.282 38 P C -1.036 176.425 177.300 0.269 0.000 1.249 38 P CA -0.972 62.231 63.100 0.171 0.000 0.806 38 P CB 1.262 33.084 31.700 0.202 0.000 0.984 39 T N 6.601 121.320 114.554 0.276 0.000 2.811 39 T HA 0.303 5.023 4.350 0.344 -0.164 0.309 39 T C -0.096 174.814 174.700 0.350 0.000 1.005 39 T CA 0.275 62.549 62.100 0.291 0.000 0.955 39 T CB 0.861 69.815 68.868 0.143 0.000 0.970 39 T HN 0.236 8.630 8.240 0.257 0.000 0.496 40 T N 10.955 125.735 114.554 0.376 0.000 2.761 40 T HA 0.128 4.794 4.350 0.264 -0.158 0.296 40 T C -1.030 173.872 174.700 0.338 0.000 0.934 40 T CA 1.611 63.869 62.100 0.265 0.000 1.091 40 T CB 0.250 69.117 68.868 -0.002 0.000 0.896 40 T HN 0.432 8.970 8.240 0.496 0.000 0.515 41 I N 8.201 128.955 120.570 0.306 0.000 2.411 41 I HA 0.386 4.942 4.170 0.318 -0.195 0.284 41 I C -1.359 174.898 176.117 0.233 0.000 1.012 41 I CA -0.993 60.470 61.300 0.271 0.000 1.119 41 I CB 1.952 40.064 38.000 0.186 0.000 1.261 41 I HN 0.461 8.748 8.210 0.307 0.107 0.448 42 I N 9.341 130.076 120.570 0.274 0.000 2.342 42 I HA 0.197 4.576 4.170 0.120 -0.137 0.291 42 I C -0.853 175.331 176.117 0.112 0.000 1.010 42 I CA -0.639 60.772 61.300 0.185 0.000 1.308 42 I CB 0.397 38.542 38.000 0.241 0.000 1.400 42 I HN 0.212 8.659 8.210 0.395 0.000 0.488 43 E N 6.779 126.992 120.200 0.020 0.000 2.378 43 E HA 0.438 4.796 4.350 0.013 0.000 0.265 43 E C -1.734 174.820 176.600 -0.077 0.000 0.932 43 E CA -2.363 54.030 56.400 -0.011 0.000 0.795 43 E CB 4.544 34.240 29.700 -0.006 0.000 1.296 43 E HN -0.001 8.246 8.360 -0.018 0.102 0.438 44 K N 0.453 120.815 120.400 -0.064 0.000 2.395 44 K HA 0.393 4.762 4.320 -0.139 -0.132 0.247 44 K C -1.494 175.062 176.600 -0.073 0.000 0.973 44 K CA -1.754 54.480 56.287 -0.088 0.000 0.828 44 K CB 2.328 34.790 32.500 -0.063 0.000 1.272 44 K HN 0.162 8.390 8.250 -0.037 0.000 0.439 45 N N 0.688 119.339 118.700 -0.083 0.000 3.502 45 N HA 0.082 4.792 4.740 -0.050 0.000 0.226 45 N C -0.720 174.756 175.510 -0.056 0.000 1.133 45 N CA 0.519 53.531 53.050 -0.064 0.000 1.143 45 N CB 1.682 40.127 38.487 -0.070 0.000 1.346 45 N HN 0.343 8.662 8.380 -0.101 0.000 0.720 46 G N 0.312 109.074 108.800 -0.063 0.000 3.025 46 G HA2 0.116 4.049 3.960 -0.044 0.000 0.305 46 G HA3 0.116 4.050 3.960 -0.042 0.000 0.305 46 G C -1.423 173.441 174.900 -0.059 0.000 1.568 46 G CA 0.297 45.366 45.100 -0.051 0.000 0.916 46 G HN -0.220 8.023 8.290 -0.079 0.000 0.502 47 D N -1.623 118.737 120.400 -0.067 0.000 2.758 47 D HA -0.261 4.329 4.640 -0.082 0.000 0.191 47 D C -1.438 174.783 176.300 -0.131 0.000 1.036 47 D CA 1.292 55.243 54.000 -0.081 0.000 1.030 47 D CB -0.011 40.759 40.800 -0.051 0.000 1.109 47 D HN -0.088 8.244 8.370 -0.063 0.000 0.430 48 I N -0.406 120.076 120.570 -0.146 0.000 2.281 48 I HA 0.048 4.089 4.170 -0.215 0.000 0.293 48 I C -0.899 175.045 176.117 -0.289 0.000 1.085 48 I CA -1.805 59.376 61.300 -0.199 0.000 1.257 48 I CB -1.424 36.487 38.000 -0.147 0.000 1.430 48 I HN -0.443 7.664 8.210 -0.114 0.035 0.489 49 L N 9.058 129.979 121.223 -0.503 0.000 2.261 49 L HA 0.312 4.566 4.340 -0.442 -0.179 0.289 49 L C 0.088 176.536 176.870 -0.702 0.000 1.059 49 L CA -1.007 53.407 54.840 -0.711 0.000 0.816 49 L CB 0.285 41.627 42.059 -1.195 0.000 1.191 49 L HN -0.014 7.902 8.230 -0.523 0.000 0.431 50 T N 7.718 122.066 114.554 -0.342 0.000 2.891 50 T HA 0.257 4.679 4.350 -0.167 -0.171 0.315 50 T C -1.054 173.611 174.700 -0.059 0.000 1.054 50 T CA 0.655 62.654 62.100 -0.169 0.000 0.958 50 T CB -0.029 68.779 68.868 -0.101 0.000 1.008 50 T HN 0.361 8.333 8.240 -0.272 0.105 0.521 51 L N 8.958 130.202 121.223 0.036 0.000 2.255 51 L HA 0.453 5.059 4.340 0.128 -0.188 0.289 51 L C -2.134 174.812 176.870 0.126 0.000 1.046 51 L CA -1.255 53.671 54.840 0.143 0.000 0.816 51 L CB 1.615 43.848 42.059 0.290 0.000 1.197 51 L HN 0.716 8.977 8.230 0.051 0.000 0.427 52 K N 8.933 129.414 120.400 0.135 0.000 2.389 52 K HA 0.563 5.066 4.320 0.012 -0.176 0.261 52 K C -0.716 175.979 176.600 0.159 0.000 1.014 52 K CA -1.368 54.971 56.287 0.088 0.000 0.920 52 K CB 1.381 33.951 32.500 0.117 0.000 1.149 52 K HN 0.731 9.079 8.250 0.163 0.000 0.444 53 T N 8.118 122.723 114.554 0.085 0.000 2.794 53 T HA 0.178 4.787 4.350 0.239 -0.115 0.304 53 T C -1.171 173.586 174.700 0.094 0.000 0.973 53 T CA 0.087 62.279 62.100 0.152 0.000 0.972 53 T CB -0.372 68.587 68.868 0.152 0.000 0.952 53 T HN 0.354 8.613 8.240 0.032 0.000 0.509 54 H N 8.923 128.068 119.070 0.125 0.000 3.008 54 H HA 0.148 4.891 4.556 0.083 -0.138 0.268 54 H C -0.845 174.548 175.328 0.108 0.000 1.323 54 H CA -0.225 55.884 56.048 0.101 0.000 1.401 54 H CB -0.845 28.970 29.762 0.089 0.000 1.556 54 H HN 0.369 8.819 8.280 0.443 0.095 0.502 55 S N 4.112 119.914 115.700 0.171 0.000 2.690 55 S HA 0.193 4.761 4.470 0.163 0.000 0.291 55 S C 0.193 174.882 174.600 0.149 0.000 1.138 55 S CA -1.102 57.198 58.200 0.167 0.000 1.013 55 S CB 2.169 65.487 63.200 0.198 0.000 1.053 55 S HN -0.469 8.022 8.310 0.111 -0.115 0.539 56 T N 4.594 119.232 114.554 0.141 0.000 4.058 56 T HA 0.088 4.509 4.350 0.117 0.000 0.252 56 T C -1.155 173.679 174.700 0.223 0.000 1.264 56 T CA 0.803 62.984 62.100 0.134 0.000 1.094 56 T CB -1.780 67.140 68.868 0.087 0.000 1.316 56 T HN 0.413 8.731 8.240 0.130 0.000 0.872 57 F N 2.640 122.608 119.950 0.030 0.000 1.849 57 F HA 0.298 4.833 4.527 0.014 0.000 0.231 57 F C -1.975 173.833 175.800 0.014 0.000 1.263 57 F CA -0.036 57.977 58.000 0.022 0.000 1.264 57 F CB 2.288 41.307 39.000 0.032 0.000 2.001 57 F HN -0.657 7.664 8.300 0.204 0.101 0.138 58 K N 0.856 121.144 120.400 -0.187 0.000 2.513 58 K HA 0.183 4.414 4.320 -0.148 0.000 0.251 58 K C -1.990 174.557 176.600 -0.090 0.000 0.939 58 K CA -1.043 55.116 56.287 -0.214 0.000 0.793 58 K CB 2.796 35.069 32.500 -0.379 0.000 1.241 58 K HN -0.396 7.869 8.250 0.025 0.000 0.431 59 N N 3.716 122.367 118.700 -0.082 0.000 2.401 59 N HA 0.150 5.033 4.740 -0.072 -0.186 0.255 59 N C 0.317 175.763 175.510 -0.106 0.000 1.110 59 N CA -0.322 52.664 53.050 -0.107 0.000 0.949 59 N CB 0.192 38.569 38.487 -0.184 0.000 1.110 59 N HN 0.103 8.432 8.380 -0.085 0.000 0.490 60 T N 1.882 116.398 114.554 -0.064 0.000 2.767 60 T HA 0.153 4.480 4.350 -0.039 0.000 0.288 60 T C -1.052 173.639 174.700 -0.016 0.000 0.963 60 T CA -0.810 61.274 62.100 -0.027 0.000 1.019 60 T CB 1.604 70.481 68.868 0.016 0.000 0.923 60 T HN -0.201 8.016 8.240 -0.037 0.000 0.468 61 E N 7.925 128.121 120.200 -0.007 0.000 2.155 61 E HA 0.466 4.986 4.350 0.014 -0.161 0.264 61 E C -0.873 175.758 176.600 0.051 0.000 0.886 61 E CA -1.789 54.616 56.400 0.007 0.000 0.752 61 E CB 1.588 31.272 29.700 -0.027 0.000 1.133 61 E HN 0.313 8.668 8.360 -0.008 0.000 0.414 62 I N 3.007 123.637 120.570 0.100 0.000 2.378 62 I HA 0.490 4.724 4.170 0.106 0.000 0.291 62 I C -1.796 174.358 176.117 0.061 0.000 0.992 62 I CA -1.265 60.123 61.300 0.146 0.000 1.154 62 I CB 2.127 40.320 38.000 0.322 0.000 1.315 62 I HN 0.261 8.535 8.210 0.106 0.000 0.448 63 S N 5.808 121.398 115.700 -0.182 0.000 2.566 63 S HA 0.612 5.122 4.470 -0.258 -0.195 0.324 63 S C -0.793 173.567 174.600 -0.399 0.000 1.081 63 S CA -1.834 56.206 58.200 -0.267 0.000 1.105 63 S CB 1.240 64.307 63.200 -0.221 0.000 0.981 63 S HN 0.308 8.426 8.310 -0.321 0.000 0.464 64 F N 1.167 120.882 119.950 -0.392 0.000 2.581 64 F HA 0.460 4.702 4.527 -0.476 0.000 0.311 64 F C -1.072 174.630 175.800 -0.164 0.000 1.113 64 F CA -1.069 56.721 58.000 -0.349 0.000 0.935 64 F CB 2.725 41.579 39.000 -0.242 0.000 1.232 64 F HN 0.098 7.907 8.300 -0.642 0.105 0.445 65 K N 3.114 123.562 120.400 0.080 0.000 2.498 65 K HA 0.223 4.720 4.320 -0.032 -0.196 0.207 65 K C -1.225 175.427 176.600 0.087 0.000 1.033 65 K CA -0.634 55.674 56.287 0.035 0.000 1.138 65 K CB 0.369 32.876 32.500 0.011 0.000 0.860 65 K HN 0.422 8.721 8.250 0.081 0.000 0.490 66 L N -2.518 118.807 121.223 0.170 0.000 3.052 66 L HA -0.290 4.340 4.340 0.148 -0.200 0.652 66 L C 1.108 178.029 176.870 0.085 0.000 1.019 66 L CA 0.026 54.940 54.840 0.124 0.000 1.317 66 L CB -1.869 40.238 42.059 0.080 0.000 1.728 66 L HN -0.548 7.792 8.230 0.295 0.068 0.839 67 G N 2.643 111.495 108.800 0.086 0.000 2.203 67 G HA2 -0.421 3.574 3.960 0.059 0.000 0.231 67 G HA3 -0.421 3.571 3.960 0.055 0.000 0.231 67 G C -1.101 173.849 174.900 0.085 0.000 1.058 67 G CA -0.029 45.113 45.100 0.070 0.000 0.781 67 G HN 0.474 8.717 8.290 0.096 0.104 0.496 68 V N 0.174 120.165 119.914 0.128 0.000 2.569 68 V HA 0.123 4.308 4.120 0.110 0.000 0.301 68 V C -1.245 174.981 176.094 0.221 0.000 1.044 68 V CA -1.079 61.313 62.300 0.154 0.000 0.874 68 V CB 2.218 34.132 31.823 0.151 0.000 1.002 68 V HN -0.496 7.785 8.190 0.153 0.000 0.424 69 E N 8.649 128.932 120.200 0.137 0.000 2.194 69 E HA 0.135 4.689 4.350 -0.008 -0.210 0.284 69 E C -1.002 175.671 176.600 0.122 0.000 1.035 69 E CA -0.685 55.753 56.400 0.063 0.000 0.836 69 E CB 0.582 30.287 29.700 0.009 0.000 1.070 69 E HN 0.298 8.718 8.360 0.100 0.000 0.401 70 F N 2.587 122.563 119.950 0.043 0.000 2.529 70 F HA 0.491 5.039 4.527 0.033 0.000 0.320 70 F C -1.436 174.386 175.800 0.037 0.000 1.118 70 F CA -2.572 55.452 58.000 0.040 0.000 0.915 70 F CB 2.246 41.274 39.000 0.047 0.000 1.161 70 F HN 0.024 8.064 8.300 -0.434 0.000 0.445 71 D N 1.820 122.283 120.400 0.104 0.000 2.383 71 D HA -0.135 4.631 4.640 -0.030 -0.144 0.252 71 D C -0.380 175.981 176.300 0.101 0.000 1.166 71 D CA 0.461 54.488 54.000 0.045 0.000 0.879 71 D CB 0.394 41.220 40.800 0.044 0.000 1.164 71 D HN 0.290 8.748 8.370 0.147 0.000 0.462 72 E N 4.893 125.109 120.200 0.028 0.000 2.308 72 E HA 0.307 4.729 4.350 0.120 0.000 0.275 72 E C -1.203 175.380 176.600 -0.028 0.000 0.890 72 E CA -1.026 55.412 56.400 0.063 0.000 0.754 72 E CB 3.993 33.760 29.700 0.112 0.000 1.207 72 E HN 0.204 8.538 8.360 -0.042 0.000 0.426 73 T N 8.643 123.183 114.554 -0.024 0.000 2.771 73 T HA 0.377 4.874 4.350 -0.114 -0.215 0.291 73 T C 0.162 174.812 174.700 -0.085 0.000 0.954 73 T CA 0.051 62.106 62.100 -0.075 0.000 1.045 73 T CB 0.772 69.603 68.868 -0.062 0.000 0.917 73 T HN 0.264 8.513 8.240 0.014 0.000 0.484 74 T N 2.742 117.212 114.554 -0.140 0.000 2.788 74 T HA 0.123 4.426 4.350 -0.079 0.000 0.280 74 T C 1.252 175.884 174.700 -0.114 0.000 0.984 74 T CA -2.363 59.662 62.100 -0.125 0.000 0.972 74 T CB 2.307 71.055 68.868 -0.199 0.000 1.039 74 T HN -0.250 7.875 8.240 -0.190 0.000 0.530 75 A N 1.098 123.870 122.820 -0.080 0.000 1.972 75 A HA -0.161 3.998 4.320 -0.267 0.000 0.219 75 A C 0.380 177.908 177.584 -0.093 0.000 1.169 75 A CA 2.286 54.235 52.037 -0.146 0.000 0.635 75 A CB -0.501 18.481 19.000 -0.030 0.000 0.810 75 A HN 0.403 8.532 8.150 -0.035 0.000 0.446 76 D N -2.377 118.061 120.400 0.063 0.000 2.344 76 D HA -0.064 4.728 4.640 0.253 0.000 0.242 76 D C -1.251 175.024 176.300 -0.042 0.000 1.159 76 D CA -0.425 53.629 54.000 0.089 0.000 0.859 76 D CB -0.124 40.710 40.800 0.058 0.000 0.925 76 D HN -0.404 7.935 8.370 0.003 0.033 0.510 77 D N -2.806 117.534 120.400 -0.100 0.000 2.956 77 D HA -0.412 4.156 4.640 -0.121 0.000 0.240 77 D C -1.428 174.785 176.300 -0.145 0.000 1.141 77 D CA 1.744 55.678 54.000 -0.110 0.000 0.820 77 D CB -1.567 39.188 40.800 -0.075 0.000 0.988 77 D HN -0.502 7.682 8.370 -0.118 0.115 0.417 78 R N -1.778 118.593 120.500 -0.216 0.000 2.533 78 R HA 0.248 4.443 4.340 -0.243 0.000 0.288 78 R C -1.004 175.116 176.300 -0.299 0.000 1.039 78 R CA -1.475 54.429 56.100 -0.327 0.000 0.909 78 R CB 3.932 33.855 30.300 -0.630 0.000 1.195 78 R HN -0.591 7.630 8.270 -0.207 -0.075 0.438 79 K N 4.968 125.247 120.400 -0.202 0.000 2.402 79 K HA -0.079 4.294 4.320 -0.108 -0.118 0.285 79 K C -0.633 175.882 176.600 -0.141 0.000 1.054 79 K CA 0.627 56.838 56.287 -0.126 0.000 1.001 79 K CB -0.524 31.950 32.500 -0.043 0.000 0.946 79 K HN 0.330 8.482 8.250 -0.163 0.000 0.473 80 V N -1.910 117.924 119.914 -0.133 0.000 2.733 80 V HA 0.280 4.565 4.120 0.072 -0.123 0.306 80 V C -1.414 174.632 176.094 -0.080 0.000 1.084 80 V CA -1.817 60.432 62.300 -0.086 0.000 0.905 80 V CB 3.625 35.301 31.823 -0.244 0.000 1.010 80 V HN 0.455 8.569 8.190 -0.127 0.000 0.424 81 K N 6.690 127.071 120.400 -0.031 0.000 2.284 81 K HA 0.241 4.604 4.320 -0.134 -0.124 0.287 81 K C -0.804 175.681 176.600 -0.192 0.000 1.081 81 K CA -1.584 54.643 56.287 -0.099 0.000 0.910 81 K CB -0.134 32.347 32.500 -0.031 0.000 1.088 81 K HN 0.354 8.643 8.250 0.065 0.000 0.478 82 S N 6.145 121.586 115.700 -0.431 0.000 2.461 82 S HA 0.326 4.754 4.470 -0.323 -0.152 0.322 82 S C -1.323 172.990 174.600 -0.478 0.000 1.063 82 S CA 0.009 57.872 58.200 -0.561 0.000 1.120 82 S CB 0.799 63.383 63.200 -1.027 0.000 0.968 82 S HN 0.608 8.497 8.310 -0.518 0.110 0.467 83 I N 9.432 129.923 120.570 -0.131 0.000 2.359 83 I HA 0.308 4.477 4.170 -0.002 0.000 0.284 83 I C -2.430 173.720 176.117 0.055 0.000 1.018 83 I CA -1.761 59.528 61.300 -0.019 0.000 1.173 83 I CB 3.157 41.149 38.000 -0.013 0.000 1.326 83 I HN 0.598 8.743 8.210 -0.108 0.000 0.462 84 V N 10.582 130.500 119.914 0.007 0.000 2.448 84 V HA 0.732 5.063 4.120 -0.043 -0.237 0.295 84 V C -1.903 174.172 176.094 -0.031 0.000 1.025 84 V CA -2.217 60.013 62.300 -0.117 0.000 0.859 84 V CB 2.750 34.200 31.823 -0.622 0.000 0.988 84 V HN 0.341 8.561 8.190 0.050 0.000 0.431 85 T N 9.067 123.612 114.554 -0.015 0.000 2.906 85 T HA 0.312 4.686 4.350 0.039 0.000 0.295 85 T C -2.562 172.140 174.700 0.003 0.000 1.075 85 T CA -1.906 60.203 62.100 0.016 0.000 1.005 85 T CB 2.735 71.619 68.868 0.028 0.000 1.136 85 T HN 0.117 8.343 8.240 -0.024 0.000 0.498 86 L N 5.176 126.410 121.223 0.018 0.000 2.260 86 L HA 0.387 4.895 4.340 0.007 -0.164 0.289 86 L C -1.158 175.740 176.870 0.045 0.000 1.057 86 L CA -0.342 54.513 54.840 0.025 0.000 0.811 86 L CB 1.087 43.165 42.059 0.032 0.000 1.184 86 L HN 0.256 8.504 8.230 0.030 0.000 0.429 87 D N 8.267 128.701 120.400 0.057 0.000 2.485 87 D HA 0.174 4.842 4.640 0.046 0.000 0.256 87 D C 0.280 176.623 176.300 0.071 0.000 1.141 87 D CA -0.559 53.474 54.000 0.055 0.000 0.942 87 D CB 0.140 40.967 40.800 0.045 0.000 1.003 87 D HN 0.624 8.925 8.370 0.062 0.106 0.507 88 G N 3.915 112.757 108.800 0.070 0.000 2.338 88 G HA2 -0.356 3.644 3.960 0.066 0.000 0.296 88 G HA3 -0.356 3.639 3.960 0.058 0.000 0.296 88 G C 0.222 175.182 174.900 0.099 0.000 1.040 88 G CA -0.228 44.915 45.100 0.072 0.000 1.004 88 G HN 0.323 8.650 8.290 0.062 0.000 0.509 89 G N -2.714 106.179 108.800 0.156 0.000 2.248 89 G HA2 -0.349 3.845 3.960 0.391 0.000 0.263 89 G HA3 -0.349 3.704 3.960 0.155 0.000 0.263 89 G C -1.674 173.424 174.900 0.330 0.000 1.082 89 G CA -0.243 45.008 45.100 0.252 0.000 0.863 89 G HN -0.049 8.328 8.290 0.146 0.000 0.495 90 K N -0.932 119.667 120.400 0.331 0.000 2.656 90 K HA 0.434 5.183 4.320 0.469 -0.148 0.253 90 K C -1.862 174.827 176.600 0.149 0.000 1.002 90 K CA -0.781 55.685 56.287 0.299 0.000 0.880 90 K CB 2.492 35.079 32.500 0.146 0.000 1.232 90 K HN -0.559 7.830 8.250 0.232 0.000 0.456 91 L N 7.969 129.221 121.223 0.049 0.000 2.334 91 L HA 0.182 4.601 4.340 -0.141 -0.163 0.286 91 L C -1.031 175.809 176.870 -0.049 0.000 1.108 91 L CA -0.356 54.387 54.840 -0.161 0.000 0.875 91 L CB 0.098 41.888 42.059 -0.449 0.000 1.246 91 L HN 0.219 8.633 8.230 0.307 0.000 0.439 92 V N 5.146 125.051 119.914 -0.015 0.000 2.338 92 V HA 0.025 4.163 4.120 0.030 0.000 0.255 92 V C -1.711 174.403 176.094 0.033 0.000 1.082 92 V CA -0.357 61.954 62.300 0.018 0.000 0.951 92 V CB -0.556 31.280 31.823 0.022 0.000 1.102 92 V HN 0.233 8.411 8.190 -0.020 0.000 0.489 93 H N 9.242 128.253 119.070 -0.099 0.000 2.458 93 H HA 0.346 4.966 4.556 -0.161 -0.161 0.330 93 H C -1.789 173.493 175.328 -0.076 0.000 1.111 93 H CA -2.436 53.532 56.048 -0.132 0.000 1.245 93 H CB 2.907 32.559 29.762 -0.184 0.000 1.456 93 H HN -0.118 8.218 8.280 0.093 0.000 0.488 94 L N 6.973 128.157 121.223 -0.065 0.000 2.441 94 L HA 0.468 4.868 4.340 -0.127 -0.136 0.270 94 L C -2.632 174.121 176.870 -0.196 0.000 0.973 94 L CA -0.465 54.301 54.840 -0.123 0.000 0.842 94 L CB 3.537 45.573 42.059 -0.039 0.000 1.239 94 L HN 0.295 8.479 8.230 0.095 0.103 0.406 95 Q N 7.818 127.495 119.800 -0.204 0.000 2.340 95 Q HA 0.430 4.852 4.340 -0.146 -0.170 0.259 95 Q C -1.475 174.643 176.000 0.197 0.000 0.964 95 Q CA -1.214 54.538 55.803 -0.085 0.000 0.900 95 Q CB 1.591 30.238 28.738 -0.152 0.000 1.228 95 Q HN 0.572 8.754 8.270 -0.145 0.000 0.449 96 K N 2.515 123.023 120.400 0.181 0.000 2.324 96 K HA 0.628 5.000 4.320 0.086 0.000 0.253 96 K C -1.890 174.889 176.600 0.298 0.000 0.932 96 K CA -1.787 54.597 56.287 0.161 0.000 0.799 96 K CB 3.020 35.531 32.500 0.018 0.000 1.154 96 K HN 0.390 8.678 8.250 0.064 0.000 0.425 97 W N 1.909 123.181 121.300 -0.047 0.000 3.268 97 W HA 0.232 4.867 4.660 -0.041 0.000 0.330 97 W C -1.684 174.820 176.519 -0.025 0.000 1.074 97 W CA -0.267 57.053 57.345 -0.041 0.000 1.263 97 W CB 1.332 30.761 29.460 -0.051 0.000 1.250 97 W HN 0.845 8.895 8.180 -0.217 0.000 0.425 98 D N 5.169 125.549 120.400 -0.033 0.000 2.697 98 D HA -0.442 4.177 4.640 -0.036 0.000 0.238 98 D C 0.519 176.719 176.300 -0.167 0.000 1.152 98 D CA 0.791 54.751 54.000 -0.066 0.000 0.666 98 D CB -0.545 40.273 40.800 0.029 0.000 1.037 98 D HN 0.442 8.836 8.370 0.041 0.000 0.423 99 G N -2.628 106.062 108.800 -0.183 0.000 2.640 99 G HA2 -0.517 3.351 3.960 -0.153 0.000 0.226 99 G HA3 -0.517 3.342 3.960 -0.168 0.000 0.226 99 G C -0.339 174.378 174.900 -0.306 0.000 1.222 99 G CA -0.001 44.979 45.100 -0.201 0.000 0.729 99 G HN 0.285 8.481 8.290 -0.157 0.000 0.516 100 Q N 4.054 123.536 119.800 -0.530 0.000 2.288 100 Q HA 0.037 4.182 4.340 -0.325 0.000 0.258 100 Q C -1.485 173.948 176.000 -0.945 0.000 0.957 100 Q CA 0.056 55.439 55.803 -0.699 0.000 0.919 100 Q CB 0.862 29.008 28.738 -0.987 0.000 1.185 100 Q HN -0.258 7.552 8.270 -0.596 0.103 0.408 101 E N 2.539 122.483 120.200 -0.427 0.000 2.274 101 E HA 0.772 5.102 4.350 -0.299 -0.160 0.269 101 E C -0.989 175.677 176.600 0.110 0.000 0.891 101 E CA -2.099 54.173 56.400 -0.213 0.000 0.784 101 E CB 3.361 32.989 29.700 -0.121 0.000 1.225 101 E HN 0.300 8.548 8.360 -0.187 0.000 0.412 102 T N 6.816 121.497 114.554 0.212 0.000 2.823 102 T HA 0.604 5.309 4.350 0.331 -0.156 0.279 102 T C -0.687 174.082 174.700 0.115 0.000 0.998 102 T CA -1.767 60.496 62.100 0.271 0.000 0.994 102 T CB 2.324 71.398 68.868 0.343 0.000 0.960 102 T HN 0.727 9.121 8.240 0.256 0.000 0.448 103 T N 6.602 121.207 114.554 0.085 0.000 2.795 103 T HA 0.582 5.058 4.350 -0.044 -0.153 0.282 103 T C -0.802 173.895 174.700 -0.005 0.000 0.980 103 T CA -1.923 60.182 62.100 0.008 0.000 1.012 103 T CB 1.240 70.116 68.868 0.013 0.000 0.936 103 T HN 0.341 8.662 8.240 0.136 0.000 0.457 104 L N 6.971 128.173 121.223 -0.036 0.000 2.504 104 L HA 0.282 4.610 4.340 -0.020 0.000 0.249 104 L C -0.913 175.979 176.870 0.037 0.000 1.120 104 L CA -0.585 54.255 54.840 0.000 0.000 0.997 104 L CB -0.544 41.533 42.059 0.031 0.000 1.349 104 L HN 0.425 8.501 8.230 -0.073 0.110 0.439 105 V N 3.865 123.790 119.914 0.018 0.000 2.389 105 V HA -0.035 4.250 4.120 0.038 -0.142 0.264 105 V C -0.762 175.351 176.094 0.032 0.000 1.049 105 V CA 0.087 62.404 62.300 0.029 0.000 0.932 105 V CB -0.055 31.781 31.823 0.022 0.000 1.011 105 V HN 0.126 8.316 8.190 0.001 0.000 0.475 106 R N 8.573 129.108 120.500 0.059 0.000 2.229 106 R HA 0.417 4.960 4.340 0.015 -0.193 0.332 106 R C -1.510 174.898 176.300 0.181 0.000 0.989 106 R CA -1.310 54.845 56.100 0.092 0.000 0.842 106 R CB 0.873 31.245 30.300 0.120 0.000 1.119 106 R HN 0.336 8.639 8.270 0.055 0.000 0.456 107 E N 2.922 123.145 120.200 0.038 0.000 2.263 107 E HA 0.395 4.778 4.350 0.055 0.000 0.268 107 E C -1.875 174.647 176.600 -0.131 0.000 0.884 107 E CA -1.861 54.536 56.400 -0.004 0.000 0.766 107 E CB 3.302 33.011 29.700 0.016 0.000 1.196 107 E HN 0.071 8.423 8.360 -0.014 0.000 0.416 108 L N 4.757 125.853 121.223 -0.212 0.000 2.325 108 L HA 0.216 4.604 4.340 -0.245 -0.195 0.284 108 L C -0.164 176.652 176.870 -0.090 0.000 1.089 108 L CA -0.173 54.539 54.840 -0.214 0.000 0.836 108 L CB -1.197 40.696 42.059 -0.276 0.000 1.184 108 L HN 0.500 8.595 8.230 -0.225 0.000 0.444 109 I N 6.312 126.849 120.570 -0.054 0.000 2.420 109 I HA 0.027 4.189 4.170 -0.014 0.000 0.282 109 I C -0.736 175.387 176.117 0.010 0.000 1.019 109 I CA -0.471 60.820 61.300 -0.015 0.000 1.130 109 I CB 1.134 39.129 38.000 -0.007 0.000 1.262 109 I HN 0.242 8.411 8.210 -0.069 0.000 0.454 110 D N 6.715 127.124 120.400 0.014 0.000 2.705 110 D HA -0.243 4.411 4.640 0.023 0.000 0.240 110 D C 0.269 176.602 176.300 0.055 0.000 1.137 110 D CA 0.860 54.877 54.000 0.029 0.000 0.677 110 D CB -1.008 39.808 40.800 0.027 0.000 1.049 110 D HN 0.864 9.237 8.370 0.005 0.000 0.427 111 G N -3.791 105.051 108.800 0.068 0.000 2.249 111 G HA2 -0.414 3.640 3.960 0.156 0.000 0.273 111 G HA3 -0.414 3.612 3.960 0.111 0.000 0.273 111 G C -1.877 173.180 174.900 0.263 0.000 1.036 111 G CA 0.368 45.552 45.100 0.140 0.000 0.824 111 G HN 0.411 8.727 8.290 0.042 0.000 0.504 112 K N -2.670 117.836 120.400 0.176 0.000 2.471 112 K HA 0.442 5.120 4.320 0.409 -0.112 0.252 112 K C -1.832 174.702 176.600 -0.111 0.000 0.938 112 K CA -1.751 54.639 56.287 0.172 0.000 0.796 112 K CB 3.315 35.889 32.500 0.123 0.000 1.161 112 K HN -0.980 7.179 8.250 0.081 0.140 0.425 113 L N 5.742 126.702 121.223 -0.438 0.000 2.407 113 L HA 0.064 4.014 4.340 -0.649 0.000 0.282 113 L C -2.018 174.707 176.870 -0.241 0.000 1.110 113 L CA -0.026 54.400 54.840 -0.691 0.000 0.863 113 L CB 0.758 41.893 42.059 -1.539 0.000 1.207 113 L HN 0.131 8.206 8.230 -0.259 0.000 0.454 114 I N 8.199 128.683 120.570 -0.144 0.000 2.282 114 I HA 0.236 4.630 4.170 0.056 -0.190 0.290 114 I C -1.099 175.008 176.117 -0.017 0.000 1.090 114 I CA -2.762 58.527 61.300 -0.018 0.000 1.231 114 I CB -1.297 36.698 38.000 -0.008 0.000 1.434 114 I HN 0.292 8.389 8.210 -0.187 0.000 0.487 115 L N 10.340 131.580 121.223 0.029 0.000 2.312 115 L HA 0.317 4.769 4.340 -0.016 -0.121 0.287 115 L C -1.300 175.583 176.870 0.021 0.000 1.091 115 L CA -1.287 53.564 54.840 0.018 0.000 0.846 115 L CB 0.344 42.423 42.059 0.034 0.000 1.219 115 L HN 0.386 8.691 8.230 0.126 0.000 0.439 116 T N 11.263 125.812 114.554 -0.008 0.000 2.811 116 T HA 0.167 4.624 4.350 -0.033 -0.126 0.309 116 T C -1.077 173.575 174.700 -0.080 0.000 1.005 116 T CA 0.949 63.030 62.100 -0.031 0.000 0.955 116 T CB -0.108 68.754 68.868 -0.010 0.000 0.970 116 T HN 0.735 8.974 8.240 -0.002 0.000 0.496 117 L N 9.705 130.812 121.223 -0.194 0.000 2.270 117 L HA 0.460 4.848 4.340 -0.225 -0.183 0.286 117 L C -0.639 176.059 176.870 -0.286 0.000 1.059 117 L CA -1.010 53.594 54.840 -0.394 0.000 0.839 117 L CB -0.409 41.078 42.059 -0.953 0.000 1.221 117 L HN 0.595 8.714 8.230 -0.184 0.000 0.431 118 T N 5.818 120.374 114.554 0.005 0.000 2.779 118 T HA 0.447 4.885 4.350 0.145 0.000 0.280 118 T C -1.353 173.517 174.700 0.284 0.000 0.987 118 T CA -0.250 61.928 62.100 0.130 0.000 0.966 118 T CB 1.612 70.512 68.868 0.053 0.000 0.933 118 T HN 0.024 8.269 8.240 0.008 0.000 0.442 119 H N 9.030 128.231 119.070 0.218 0.000 5.214 119 H HA 0.419 5.005 4.556 0.051 0.000 0.090 119 H C -0.153 175.184 175.328 0.015 0.000 1.307 119 H CA -0.215 55.890 56.048 0.094 0.000 0.450 119 H CB 2.646 32.433 29.762 0.043 0.000 1.651 119 H HN -0.368 8.117 8.280 0.342 0.000 0.136 120 G N -0.460 108.164 108.800 -0.294 0.000 3.102 120 G HA2 0.199 3.976 3.960 -0.304 0.000 0.345 120 G HA3 0.199 3.957 3.960 -0.337 0.000 0.345 120 G C -0.710 174.139 174.900 -0.085 0.000 1.200 120 G CA -0.514 44.421 45.100 -0.276 0.000 1.163 120 G HN 0.027 8.274 8.290 -0.071 0.000 0.465 121 T N -1.011 113.511 114.554 -0.054 0.000 3.946 121 T HA -0.358 3.987 4.350 -0.009 0.000 0.356 121 T C -1.289 173.427 174.700 0.027 0.000 0.758 121 T CA 0.627 62.719 62.100 -0.013 0.000 1.911 121 T CB -0.727 68.128 68.868 -0.023 0.000 1.835 121 T HN 0.002 8.195 8.240 -0.079 0.000 0.807 122 A N 0.467 123.328 122.820 0.068 0.000 2.626 122 A HA 0.058 4.425 4.320 0.079 0.000 0.293 122 A C -1.777 175.904 177.584 0.161 0.000 1.111 122 A CA -0.258 51.846 52.037 0.111 0.000 0.874 122 A CB 1.596 20.673 19.000 0.128 0.000 1.451 122 A HN -0.308 7.884 8.150 0.069 0.000 0.396 123 V N 4.298 124.265 119.914 0.087 0.000 2.385 123 V HA 0.267 4.610 4.120 0.041 -0.199 0.269 123 V C -0.900 175.200 176.094 0.011 0.000 1.043 123 V CA -1.942 60.383 62.300 0.041 0.000 0.906 123 V CB 1.237 33.073 31.823 0.022 0.000 0.995 123 V HN 0.273 8.502 8.190 0.064 0.000 0.467 124 C N 11.582 130.834 119.300 -0.079 0.000 2.225 124 C HA 0.310 4.970 4.460 0.018 -0.189 0.328 124 C C -0.527 174.433 174.990 -0.050 0.000 1.187 124 C CA -1.967 57.012 59.018 -0.065 0.000 1.665 124 C CB 0.221 27.876 27.740 -0.140 0.000 2.253 124 C HN 0.744 8.860 8.230 -0.190 0.000 0.497 125 T N 12.358 126.917 114.554 0.008 0.000 2.727 125 T HA 0.103 4.459 4.350 0.010 0.000 0.298 125 T C -1.320 173.411 174.700 0.052 0.000 0.942 125 T CA 0.979 63.092 62.100 0.022 0.000 0.997 125 T CB -0.008 68.872 68.868 0.021 0.000 0.917 125 T HN 0.058 8.314 8.240 0.026 0.000 0.487 126 R N 8.275 128.825 120.500 0.083 0.000 2.275 126 R HA 0.498 5.034 4.340 0.062 -0.159 0.326 126 R C -0.816 175.584 176.300 0.168 0.000 0.973 126 R CA -1.299 54.873 56.100 0.119 0.000 0.854 126 R CB 1.906 32.334 30.300 0.214 0.000 1.156 126 R HN 0.230 8.544 8.270 0.074 0.000 0.487 127 T N 7.251 121.854 114.554 0.081 0.000 2.794 127 T HA 0.103 4.537 4.350 0.140 0.000 0.296 127 T C -1.240 173.531 174.700 0.118 0.000 0.949 127 T CA 1.063 63.228 62.100 0.108 0.000 1.101 127 T CB 0.633 69.534 68.868 0.055 0.000 0.905 127 T HN -0.018 8.239 8.240 0.028 0.000 0.516 128 Y N 6.186 126.515 120.300 0.048 0.000 2.350 128 Y HA 0.329 5.080 4.550 0.130 -0.122 0.338 128 Y C -1.257 174.795 175.900 0.253 0.000 0.961 128 Y CA -1.054 57.128 58.100 0.136 0.000 1.100 128 Y CB 2.847 41.383 38.460 0.127 0.000 1.179 128 Y HN 0.155 8.643 8.280 0.346 0.000 0.454 129 E N 2.081 122.506 120.200 0.374 0.000 2.283 129 E HA 0.282 4.853 4.350 0.369 0.000 0.271 129 E C -1.113 175.684 176.600 0.329 0.000 1.031 129 E CA -1.101 55.495 56.400 0.327 0.000 0.868 129 E CB 2.723 32.517 29.700 0.157 0.000 1.094 129 E HN -0.077 8.450 8.360 0.279 0.000 0.401 130 K N 2.911 123.374 120.400 0.104 0.000 2.312 130 K HA -0.083 3.958 4.320 -0.670 -0.123 0.287 130 K C -0.255 176.201 176.600 -0.239 0.000 1.062 130 K CA 0.449 56.505 56.287 -0.385 0.000 0.934 130 K CB 0.467 32.566 32.500 -0.669 0.000 1.027 130 K HN 0.484 8.825 8.250 0.153 0.000 0.478 131 E N 6.486 126.535 120.200 -0.251 0.000 3.269 131 E HA 0.123 4.409 4.350 -0.106 0.000 0.221 131 E C -1.900 174.599 176.600 -0.169 0.000 1.113 131 E CA -1.028 55.288 56.400 -0.140 0.000 1.385 131 E CB -0.067 29.603 29.700 -0.051 0.000 1.345 131 E HN 0.085 8.135 8.360 -0.346 0.102 0.435 132 A N 0.000 122.691 122.820 -0.215 0.000 2.254 132 A HA 0.000 4.220 4.320 -0.166 0.000 0.244 132 A CA 0.000 51.918 52.037 -0.199 0.000 0.836 132 A CB 0.000 18.822 19.000 -0.296 0.000 0.831 132 A HN 0.000 7.916 8.150 -0.265 0.075 0.486