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 2e36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 M HA 0.000 4.505 4.480 0.042 0.000 0.227 1 M C 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 2.211 122.677 120.400 0.111 0.000 2.221 2 K HA 0.378 4.913 4.320 0.358 0.000 0.258 2 K C -1.486 175.201 176.600 0.146 0.000 0.944 2 K CA -0.447 55.977 56.287 0.227 0.000 0.823 2 K CB 1.308 33.933 32.500 0.209 0.000 1.113 2 K HN 0.087 8.385 8.250 0.079 0.000 0.431 3 K N 2.335 122.764 120.400 0.049 0.000 2.599 3 K HA 0.059 4.334 4.320 -0.075 0.000 0.300 3 K C -1.366 174.902 176.600 -0.554 0.000 1.437 3 K CA 0.229 56.419 56.287 -0.162 0.000 0.989 3 K CB 0.566 33.009 32.500 -0.096 0.000 1.423 3 K HN 0.380 8.697 8.250 0.113 0.000 0.507 4 V N 3.741 123.181 119.914 -0.789 0.000 2.992 4 V HA -0.226 2.775 4.120 -1.865 0.000 0.294 4 V C -0.532 175.289 176.094 -0.455 0.000 1.254 4 V CA 1.697 63.438 62.300 -0.931 0.000 1.359 4 V CB 0.935 32.576 31.823 -0.303 0.000 0.914 4 V HN 0.320 8.268 8.190 -0.402 0.000 0.519 5 V N 4.204 123.909 119.914 -0.348 0.000 3.212 5 V HA 0.273 4.298 4.120 -0.159 0.000 0.244 5 V C -0.568 175.470 176.094 -0.095 0.000 1.151 5 V CA 0.223 62.420 62.300 -0.171 0.000 1.119 5 V CB 1.374 33.124 31.823 -0.122 0.000 0.838 5 V HN 0.096 8.057 8.190 -0.383 0.000 0.470 6 A N -1.187 121.591 122.820 -0.069 0.000 2.547 6 A HA 0.346 4.641 4.320 -0.041 0.000 0.297 6 A C -2.951 174.626 177.584 -0.012 0.000 1.056 6 A CA -0.244 51.774 52.037 -0.031 0.000 0.688 6 A CB 3.068 22.062 19.000 -0.009 0.000 1.282 6 A HN -0.217 7.885 8.150 -0.081 0.000 0.400 7 V N 2.533 122.432 119.914 -0.024 0.000 2.610 7 V HA 0.657 5.048 4.120 -0.006 -0.274 0.298 7 V C -1.778 174.277 176.094 -0.065 0.000 1.067 7 V CA -0.957 61.329 62.300 -0.023 0.000 0.894 7 V CB 3.503 35.325 31.823 -0.002 0.000 1.015 7 V HN 0.106 8.275 8.190 -0.034 0.000 0.432 8 V N 10.263 130.106 119.914 -0.118 0.000 2.368 8 V HA 0.146 4.195 4.120 -0.118 0.000 0.266 8 V C -1.938 174.052 176.094 -0.173 0.000 1.045 8 V CA -0.415 61.788 62.300 -0.161 0.000 0.899 8 V CB 0.742 32.418 31.823 -0.245 0.000 1.006 8 V HN 0.895 8.917 8.190 -0.132 0.088 0.470 9 K N 8.125 128.454 120.400 -0.118 0.000 2.367 9 K HA 0.557 5.050 4.320 -0.118 -0.244 0.263 9 K C -1.728 174.818 176.600 -0.090 0.000 1.000 9 K CA -1.291 54.936 56.287 -0.100 0.000 0.891 9 K CB 1.219 33.682 32.500 -0.062 0.000 1.117 9 K HN 0.123 8.315 8.250 -0.096 0.000 0.443 10 L N 4.911 126.074 121.223 -0.099 0.000 2.828 10 L HA 0.334 4.642 4.340 -0.052 0.000 0.264 10 L C -2.570 174.268 176.870 -0.054 0.000 1.106 10 L CA -1.043 53.754 54.840 -0.071 0.000 0.955 10 L CB 4.604 46.615 42.059 -0.079 0.000 1.558 10 L HN 0.343 8.394 8.230 -0.121 0.106 0.386 11 Q N -0.599 119.182 119.800 -0.031 0.000 2.333 11 Q HA 0.343 4.877 4.340 0.008 -0.189 0.265 11 Q C -1.470 174.528 176.000 -0.002 0.000 0.989 11 Q CA -1.884 53.918 55.803 -0.002 0.000 0.842 11 Q CB 1.133 29.880 28.738 0.014 0.000 1.262 11 Q HN 0.014 8.267 8.270 -0.029 0.000 0.451 12 L N 4.879 126.102 121.223 -0.000 0.000 2.333 12 L HA 0.576 4.912 4.340 -0.006 0.000 0.269 12 L C -2.208 174.747 176.870 0.142 0.000 1.010 12 L CA -3.123 51.712 54.840 -0.009 0.000 0.818 12 L CB 2.510 44.428 42.059 -0.235 0.000 1.306 12 L HN 0.382 8.622 8.230 0.017 0.000 0.430 13 P HA 0.103 4.699 4.420 0.138 -0.094 0.271 13 P C -1.452 176.025 177.300 0.295 0.000 1.233 13 P CA -0.752 62.451 63.100 0.172 0.000 0.764 13 P CB -0.187 31.573 31.700 0.100 0.000 0.825 14 A N 4.719 127.669 122.820 0.216 0.000 2.409 14 A HA -0.030 4.292 4.320 0.004 0.000 0.267 14 A C 0.313 177.895 177.584 -0.004 0.000 1.127 14 A CA -0.350 51.726 52.037 0.066 0.000 0.795 14 A CB -0.107 18.893 19.000 -0.001 0.000 1.061 14 A HN 1.225 9.328 8.150 0.166 0.146 0.502 15 G N 2.559 111.314 108.800 -0.075 0.000 2.298 15 G HA2 -0.354 3.565 3.960 -0.068 0.000 0.287 15 G HA3 -0.354 3.579 3.960 -0.046 0.000 0.287 15 G C -0.908 173.996 174.900 0.006 0.000 1.075 15 G CA 1.221 46.293 45.100 -0.045 0.000 0.960 15 G HN 0.541 8.717 8.290 -0.189 0.000 0.502 16 K N -3.963 116.462 120.400 0.042 0.000 1.992 16 K HA -0.069 4.263 4.320 0.020 0.000 0.130 16 K C -0.592 176.037 176.600 0.048 0.000 2.094 16 K CA 0.069 56.380 56.287 0.039 0.000 1.087 16 K CB 1.691 34.215 32.500 0.040 0.000 2.189 16 K HN -0.335 7.957 8.250 0.071 0.000 0.437 17 A N 1.920 124.800 122.820 0.100 0.000 2.531 17 A HA -0.093 4.234 4.320 0.011 0.000 0.236 17 A C -1.164 176.406 177.584 -0.023 0.000 1.062 17 A CA 1.221 53.283 52.037 0.042 0.000 0.760 17 A CB 0.253 19.298 19.000 0.075 0.000 0.995 17 A HN -0.530 7.723 8.150 0.172 0.000 0.501 18 T N -1.144 113.368 114.554 -0.069 0.000 2.901 18 T HA 0.243 4.553 4.350 -0.066 0.000 0.293 18 T C -1.193 173.441 174.700 -0.111 0.000 1.084 18 T CA -2.684 59.372 62.100 -0.072 0.000 1.008 18 T CB 0.574 69.418 68.868 -0.039 0.000 1.170 18 T HN -0.464 7.732 8.240 -0.074 0.000 0.509 19 P HA -0.220 4.129 4.420 -0.119 0.000 0.261 19 P C -1.496 175.773 177.300 -0.052 0.000 1.277 19 P CA 0.498 63.549 63.100 -0.082 0.000 0.748 19 P CB -1.268 30.404 31.700 -0.045 0.000 1.062 20 A N -1.421 121.367 122.820 -0.053 0.000 3.308 20 A HA 0.345 4.656 4.320 -0.016 0.000 0.275 20 A C -2.527 175.041 177.584 -0.026 0.000 0.950 20 A CA -2.260 49.761 52.037 -0.027 0.000 0.987 20 A CB -0.128 18.860 19.000 -0.020 0.000 1.146 20 A HN -0.100 7.819 8.150 -0.069 0.190 0.488 21 P HA 0.236 4.638 4.420 -0.030 0.000 0.274 21 P C -1.650 175.652 177.300 0.002 0.000 1.256 21 P CA -1.645 61.447 63.100 -0.015 0.000 0.795 21 P CB -0.607 31.104 31.700 0.019 0.000 1.038 22 P HA -0.135 4.282 4.420 -0.005 0.000 0.229 22 P C -0.656 176.642 177.300 -0.004 0.000 1.150 22 P CA 1.611 64.709 63.100 -0.004 0.000 0.765 22 P CB -0.017 31.678 31.700 -0.008 0.000 0.783 23 V N -3.641 116.276 119.914 0.005 0.000 2.854 23 V HA -0.134 3.977 4.120 -0.015 0.000 0.236 23 V C 1.333 177.432 176.094 0.009 0.000 1.157 23 V CA 0.336 62.634 62.300 -0.004 0.000 1.187 23 V CB 0.653 32.462 31.823 -0.023 0.000 0.949 23 V HN -0.553 7.554 8.190 0.021 0.096 0.488 24 G N 0.387 109.212 108.800 0.042 0.000 2.740 24 G HA2 -0.429 3.583 3.960 0.087 0.000 0.365 24 G HA3 -0.429 3.548 3.960 0.028 0.000 0.365 24 G C -1.168 173.743 174.900 0.019 0.000 1.135 24 G CA 2.766 47.894 45.100 0.045 0.000 0.948 24 G HN 0.092 8.427 8.290 0.074 0.000 0.629 25 P HA -0.240 4.175 4.420 -0.007 0.000 0.216 25 P C -0.427 176.864 177.300 -0.014 0.000 1.154 25 P CA 2.059 65.155 63.100 -0.006 0.000 0.865 25 P CB -0.357 31.338 31.700 -0.008 0.000 0.789 26 A N -4.844 117.965 122.820 -0.018 0.000 2.209 26 A HA -0.124 4.180 4.320 -0.027 0.000 0.212 26 A C 0.720 178.278 177.584 -0.043 0.000 1.158 26 A CA 1.284 53.304 52.037 -0.029 0.000 0.742 26 A CB -0.101 18.880 19.000 -0.032 0.000 0.790 26 A HN -0.058 7.997 8.150 -0.014 0.086 0.472 27 L N -1.893 119.306 121.223 -0.040 0.000 2.286 27 L HA -0.034 4.239 4.340 -0.112 0.000 0.203 27 L C 0.668 177.520 176.870 -0.031 0.000 1.068 27 L CA 0.532 55.327 54.840 -0.074 0.000 0.811 27 L CB 1.302 43.309 42.059 -0.087 0.000 0.989 27 L HN 0.417 8.400 8.230 -0.020 0.235 0.467 28 G N -1.415 107.378 108.800 -0.012 0.000 2.686 28 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.280 28 G HA3 -0.278 3.659 3.960 -0.037 0.000 0.280 28 G C -0.589 174.289 174.900 -0.036 0.000 0.666 28 G CA 1.127 46.212 45.100 -0.025 0.000 2.114 28 G HN -0.419 7.866 8.290 -0.008 0.000 0.553 29 Q N 2.853 122.656 119.800 0.005 0.000 2.149 29 Q HA 0.110 4.440 4.340 -0.015 0.000 0.221 29 Q C -0.530 175.511 176.000 0.069 0.000 0.807 29 Q CA 0.039 55.850 55.803 0.013 0.000 1.000 29 Q CB 1.219 29.966 28.738 0.015 0.000 1.157 29 Q HN 0.352 8.627 8.270 0.060 0.031 0.487 30 H N -4.265 114.822 119.070 0.029 0.000 2.408 30 H HA 0.143 4.755 4.556 0.095 0.000 0.271 30 H C -0.426 174.956 175.328 0.090 0.000 0.957 30 H CA 0.010 56.115 56.048 0.096 0.000 1.170 30 H CB 0.797 30.682 29.762 0.205 0.000 1.458 30 H HN -0.357 7.875 8.280 0.009 0.053 0.491 31 G N -4.032 103.954 108.800 -1.357 0.000 3.941 31 G HA2 -0.041 3.726 3.960 -0.322 0.000 0.222 31 G HA3 -0.041 3.576 3.960 -0.676 -0.062 0.222 31 G C -1.324 173.275 174.900 -0.502 0.000 1.118 31 G CA -0.290 44.368 45.100 -0.737 0.000 0.880 31 G HN -0.006 7.123 8.290 -1.936 0.000 0.546 32 A N -1.067 121.450 122.820 -0.505 0.000 2.971 32 A HA -0.372 3.865 4.320 -0.139 0.000 0.283 32 A C -2.030 175.488 177.584 -0.111 0.000 1.410 32 A CA 0.576 52.494 52.037 -0.198 0.000 0.735 32 A CB -1.363 17.563 19.000 -0.124 0.000 1.056 32 A HN 0.115 7.851 8.150 -0.690 0.000 0.465 33 N N -0.952 117.723 118.700 -0.041 0.000 2.576 33 N HA 0.234 4.996 4.740 0.036 0.000 0.269 33 N C -0.329 175.246 175.510 0.108 0.000 1.058 33 N CA -0.775 52.316 53.050 0.070 0.000 0.860 33 N CB 1.504 40.083 38.487 0.153 0.000 1.249 33 N HN -0.242 8.106 8.380 -0.053 0.000 0.525 34 I N 3.362 123.982 120.570 0.084 0.000 2.585 34 I HA -0.216 4.093 4.170 0.233 0.000 0.254 34 I C 0.891 177.047 176.117 0.066 0.000 1.129 34 I CA 0.601 61.974 61.300 0.121 0.000 1.455 34 I CB 0.153 38.191 38.000 0.063 0.000 1.111 34 I HN 0.530 8.770 8.210 0.050 0.000 0.433 35 M N 0.300 119.919 119.600 0.031 0.000 2.091 35 M HA -0.292 4.163 4.480 -0.042 0.000 0.259 35 M C 1.855 178.178 176.300 0.037 0.000 1.076 35 M CA 3.876 59.178 55.300 0.004 0.000 1.111 35 M CB -1.308 31.301 32.600 0.014 0.000 1.291 35 M HN -0.222 8.089 8.290 0.035 0.000 0.417 36 E N -2.152 118.090 120.200 0.071 0.000 2.172 36 E HA -0.384 4.024 4.350 0.097 0.000 0.213 36 E C 2.470 179.170 176.600 0.167 0.000 1.051 36 E CA 3.494 59.954 56.400 0.099 0.000 0.860 36 E CB -0.948 28.799 29.700 0.078 0.000 0.755 36 E HN 0.405 8.804 8.360 0.064 0.000 0.462 37 F N 0.251 120.186 119.950 -0.025 0.000 2.010 37 F HA -0.269 4.285 4.527 0.046 0.000 0.296 37 F C 1.598 177.450 175.800 0.087 0.000 1.146 37 F CA 1.986 59.981 58.000 -0.009 0.000 1.181 37 F CB -0.336 38.590 39.000 -0.124 0.000 0.965 37 F HN -0.860 7.559 8.300 0.206 0.004 0.480 38 V N -0.527 119.047 119.914 -0.565 0.000 2.427 38 V HA -0.550 3.178 4.120 -0.652 0.000 0.248 38 V C 1.966 178.029 176.094 -0.053 0.000 1.051 38 V CA 4.087 66.071 62.300 -0.527 0.000 1.048 38 V CB -0.817 30.679 31.823 -0.545 0.000 0.666 38 V HN 0.042 7.949 8.190 -0.472 0.000 0.456 39 K N 0.960 121.354 120.400 -0.010 0.000 2.000 39 K HA -0.400 3.932 4.320 0.019 0.000 0.218 39 K C 1.872 178.528 176.600 0.093 0.000 1.053 39 K CA 3.163 59.475 56.287 0.042 0.000 0.946 39 K CB -0.583 31.947 32.500 0.051 0.000 0.723 39 K HN 0.925 9.003 8.250 -0.031 0.153 0.446 40 A N -1.739 121.174 122.820 0.155 0.000 1.883 40 A HA -0.276 4.117 4.320 0.122 0.000 0.217 40 A C 1.928 179.645 177.584 0.222 0.000 1.186 40 A CA 2.903 55.051 52.037 0.185 0.000 0.624 40 A CB -0.943 18.206 19.000 0.249 0.000 0.822 40 A HN -0.400 7.851 8.150 0.169 0.000 0.444 41 F N -0.131 119.899 119.950 0.133 0.000 2.008 41 F HA -0.540 4.104 4.527 0.194 0.000 0.297 41 F C 1.990 177.815 175.800 0.042 0.000 1.156 41 F CA 3.585 61.655 58.000 0.117 0.000 1.191 41 F CB -0.269 38.750 39.000 0.032 0.000 0.955 41 F HN -0.193 8.371 8.300 0.440 0.000 0.497 42 N N -0.645 118.083 118.700 0.046 0.000 2.111 42 N HA -0.545 4.110 4.740 -0.142 0.000 0.197 42 N C 2.054 177.506 175.510 -0.096 0.000 1.011 42 N CA 3.409 56.417 53.050 -0.071 0.000 0.880 42 N CB 0.003 38.488 38.487 -0.004 0.000 1.031 42 N HN 0.268 8.669 8.380 0.206 0.102 0.444 43 A N -0.471 122.329 122.820 -0.034 0.000 1.869 43 A HA -0.362 3.943 4.320 -0.025 0.000 0.218 43 A C 1.780 179.323 177.584 -0.069 0.000 1.203 43 A CA 3.166 55.186 52.037 -0.028 0.000 0.638 43 A CB -0.915 18.094 19.000 0.014 0.000 0.831 43 A HN -0.050 8.024 8.150 0.016 0.085 0.450 44 A N -2.487 120.276 122.820 -0.096 0.000 1.858 44 A HA -0.283 3.993 4.320 -0.072 0.000 0.216 44 A C 1.916 179.382 177.584 -0.197 0.000 1.190 44 A CA 3.142 55.104 52.037 -0.124 0.000 0.617 44 A CB -0.567 18.365 19.000 -0.114 0.000 0.827 44 A HN 0.073 8.117 8.150 -0.067 0.065 0.443 45 T N -2.614 111.722 114.554 -0.363 0.000 3.051 45 T HA -0.320 3.871 4.350 -0.265 0.000 0.269 45 T C 1.096 175.692 174.700 -0.173 0.000 1.127 45 T CA 2.983 64.885 62.100 -0.330 0.000 1.107 45 T CB -0.042 68.507 68.868 -0.531 0.000 0.898 45 T HN 0.039 7.968 8.240 -0.517 0.000 0.517 46 A N -0.284 122.454 122.820 -0.135 0.000 1.997 46 A HA -0.121 4.159 4.320 -0.067 0.000 0.212 46 A C 1.089 178.640 177.584 -0.055 0.000 1.178 46 A CA 1.898 53.890 52.037 -0.075 0.000 0.698 46 A CB -0.296 18.671 19.000 -0.055 0.000 0.842 46 A HN 0.207 7.994 8.150 -0.152 0.272 0.458 47 N N -0.802 117.863 118.700 -0.058 0.000 2.333 47 N HA -0.064 4.659 4.740 -0.028 0.000 0.178 47 N C 1.296 176.784 175.510 -0.037 0.000 1.018 47 N CA 2.493 55.520 53.050 -0.038 0.000 0.882 47 N CB 0.884 39.351 38.487 -0.033 0.000 0.984 47 N HN -0.124 8.106 8.380 -0.075 0.105 0.434 48 M N -3.595 115.974 119.600 -0.051 0.000 2.184 48 M HA 0.148 4.611 4.480 -0.028 0.000 0.244 48 M C 0.426 176.704 176.300 -0.036 0.000 1.141 48 M CA 1.697 56.973 55.300 -0.040 0.000 1.161 48 M CB 0.736 33.308 32.600 -0.048 0.000 1.237 48 M HN -0.378 7.869 8.290 -0.072 0.000 0.444 49 G N -3.690 105.082 108.800 -0.047 0.000 2.348 49 G HA2 -0.093 3.848 3.960 -0.031 0.000 0.296 49 G HA3 -0.093 3.853 3.960 -0.022 0.000 0.296 49 G C -3.443 171.433 174.900 -0.040 0.000 1.258 49 G CA -0.491 44.589 45.100 -0.034 0.000 0.868 49 G HN -0.618 7.631 8.290 -0.067 0.000 0.488 50 D N 0.124 120.512 120.400 -0.021 0.000 2.229 50 D HA 0.310 5.036 4.640 -0.022 -0.100 0.249 50 D C -0.723 175.580 176.300 0.005 0.000 1.027 50 D CA -0.991 53.003 54.000 -0.011 0.000 0.923 50 D CB 2.590 43.390 40.800 -0.000 0.000 1.174 50 D HN -0.052 8.310 8.370 -0.014 0.000 0.443 51 A N 2.533 125.367 122.820 0.023 0.000 3.004 51 A HA 0.041 4.384 4.320 0.038 0.000 0.276 51 A C -2.593 175.038 177.584 0.078 0.000 1.011 51 A CA 0.044 52.107 52.037 0.043 0.000 0.550 51 A CB 1.200 20.222 19.000 0.037 0.000 1.607 51 A HN 0.203 8.270 8.150 0.029 0.101 0.762 52 I N -1.114 119.512 120.570 0.092 0.000 2.646 52 I HA 0.707 5.116 4.170 0.152 -0.148 0.299 52 I C -1.294 174.920 176.117 0.162 0.000 1.036 52 I CA -1.445 59.929 61.300 0.124 0.000 1.074 52 I CB 3.858 41.908 38.000 0.084 0.000 1.258 52 I HN -0.002 8.254 8.210 0.077 0.000 0.430 53 V N 1.599 121.645 119.914 0.219 0.000 2.612 53 V HA 0.455 4.688 4.120 0.188 0.000 0.301 53 V C -2.772 173.417 176.094 0.159 0.000 1.059 53 V CA -3.253 59.193 62.300 0.243 0.000 0.886 53 V CB 2.975 35.070 31.823 0.454 0.000 1.007 53 V HN 0.625 8.947 8.190 0.220 0.000 0.426 54 P HA 0.095 4.689 4.420 0.017 -0.163 0.264 54 P C -0.528 176.789 177.300 0.028 0.000 1.537 54 P CA -0.782 62.341 63.100 0.039 0.000 1.189 54 P CB -1.872 29.839 31.700 0.017 0.000 1.687 55 V N 1.201 121.101 119.914 -0.024 0.000 2.901 55 V HA -0.235 3.890 4.120 0.008 0.000 0.307 55 V C -0.172 175.852 176.094 -0.117 0.000 1.084 55 V CA 0.089 62.328 62.300 -0.103 0.000 1.184 55 V CB 0.488 32.126 31.823 -0.309 0.000 0.941 55 V HN -0.279 7.886 8.190 -0.042 0.000 0.493 56 E N 3.397 123.537 120.200 -0.099 0.000 4.170 56 E HA 0.240 4.634 4.350 -0.088 -0.097 0.215 56 E C -1.196 175.370 176.600 -0.056 0.000 1.119 56 E CA -1.595 54.775 56.400 -0.049 0.000 1.396 56 E CB 0.508 30.236 29.700 0.046 0.000 1.182 56 E HN 0.287 8.605 8.360 -0.071 0.000 0.438 57 I N 2.977 123.336 120.570 -0.352 0.000 2.849 57 I HA -0.305 3.671 4.170 -0.324 0.000 0.288 57 I C -0.684 175.418 176.117 -0.025 0.000 1.156 57 I CA 0.937 62.004 61.300 -0.389 0.000 1.394 57 I CB -1.101 36.439 38.000 -0.767 0.000 1.462 57 I HN -0.038 7.888 8.210 -0.474 0.000 0.587 58 T N 9.983 124.641 114.554 0.174 0.000 2.863 58 T HA 0.117 4.523 4.350 0.095 0.000 0.299 58 T C -0.686 174.140 174.700 0.209 0.000 0.973 58 T CA -0.008 62.189 62.100 0.161 0.000 0.994 58 T CB -0.715 68.266 68.868 0.188 0.000 0.961 58 T HN 0.177 8.511 8.240 0.323 0.100 0.552 59 I N 8.423 129.086 120.570 0.155 0.000 2.363 59 I HA -0.121 4.300 4.170 0.265 -0.091 0.292 59 I C -1.521 174.698 176.117 0.171 0.000 1.075 59 I CA 0.006 61.424 61.300 0.196 0.000 1.333 59 I CB -0.399 37.696 38.000 0.159 0.000 1.415 59 I HN 0.908 9.086 8.210 0.087 0.084 0.502 60 Y N 8.277 128.612 120.300 0.058 0.000 2.301 60 Y HA -0.070 4.497 4.550 0.027 0.000 0.325 60 Y C 0.827 176.753 175.900 0.043 0.000 1.203 60 Y CA 0.251 58.370 58.100 0.030 0.000 1.255 60 Y CB 2.197 40.657 38.460 -0.002 0.000 1.232 60 Y HN 1.027 9.335 8.280 0.302 0.153 0.501 61 A N 5.175 127.965 122.820 -0.051 0.000 1.906 61 A HA -0.433 3.882 4.320 -0.008 0.000 0.222 61 A C 1.312 178.960 177.584 0.106 0.000 1.282 61 A CA 3.458 55.505 52.037 0.015 0.000 0.675 61 A CB -0.936 18.058 19.000 -0.011 0.000 0.838 61 A HN 0.869 8.784 8.150 -0.392 0.000 0.469 62 D N -1.591 118.905 120.400 0.161 0.000 2.801 62 D HA -0.134 4.565 4.640 0.098 0.000 0.249 62 D C -1.121 175.261 176.300 0.137 0.000 1.273 62 D CA 0.337 54.411 54.000 0.124 0.000 0.953 62 D CB -2.061 38.800 40.800 0.102 0.000 1.134 62 D HN -0.053 8.468 8.370 0.237 -0.008 0.449 63 R N -4.858 115.747 120.500 0.176 0.000 3.266 63 R HA -0.477 4.059 4.340 0.327 0.000 0.245 63 R C -1.105 175.335 176.300 0.235 0.000 0.941 63 R CA 0.841 57.113 56.100 0.286 0.000 0.638 63 R CB -3.009 27.487 30.300 0.327 0.000 1.019 63 R HN 0.495 8.709 8.270 0.151 0.147 0.462 64 S N -0.752 115.026 115.700 0.129 0.000 2.474 64 S HA 0.193 4.387 4.470 -0.460 0.000 0.321 64 S C -1.077 173.473 174.600 -0.083 0.000 1.080 64 S CA -1.698 56.411 58.200 -0.151 0.000 1.106 64 S CB 0.971 64.112 63.200 -0.099 0.000 0.984 64 S HN -0.464 7.906 8.310 0.198 0.060 0.464 65 F N 6.559 126.512 119.950 0.004 0.000 2.303 65 F HA 0.714 5.420 4.527 0.108 -0.113 0.368 65 F C -0.231 175.666 175.800 0.163 0.000 1.105 65 F CA -3.695 54.358 58.000 0.090 0.000 1.153 65 F CB -0.501 38.517 39.000 0.031 0.000 1.362 65 F HN 0.422 7.528 8.300 -1.991 0.000 0.511 66 T N 2.510 117.176 114.554 0.187 0.000 2.767 66 T HA 0.347 4.614 4.350 -0.139 0.000 0.284 66 T C -1.746 173.099 174.700 0.241 0.000 0.973 66 T CA -1.339 60.788 62.100 0.045 0.000 0.996 66 T CB 0.800 69.648 68.868 -0.034 0.000 0.927 66 T HN 0.543 8.811 8.240 0.204 0.095 0.456 67 F N 3.495 123.477 119.950 0.054 0.000 2.775 67 F HA 0.294 4.853 4.527 0.052 0.000 0.339 67 F C -2.402 173.457 175.800 0.099 0.000 1.159 67 F CA -0.325 57.714 58.000 0.065 0.000 1.145 67 F CB 0.927 39.956 39.000 0.049 0.000 1.408 67 F HN -0.172 7.841 8.300 -0.477 0.000 0.597 68 V N 5.764 125.760 119.914 0.136 0.000 2.328 68 V HA 0.297 4.425 4.120 0.015 0.000 0.278 68 V C -0.280 175.971 176.094 0.262 0.000 1.021 68 V CA -0.562 61.806 62.300 0.114 0.000 0.838 68 V CB -0.117 31.752 31.823 0.076 0.000 0.999 68 V HN 0.032 8.327 8.190 0.175 0.000 0.447 69 T N 7.170 121.921 114.554 0.329 0.000 3.097 69 T HA 0.178 4.709 4.350 0.301 0.000 0.332 69 T C -1.502 173.404 174.700 0.343 0.000 1.269 69 T CA -0.195 62.117 62.100 0.352 0.000 1.076 69 T CB 1.289 70.395 68.868 0.397 0.000 1.209 69 T HN 0.204 8.642 8.240 0.330 0.000 0.474 70 K N 4.595 125.135 120.400 0.234 0.000 3.001 70 K HA 0.413 4.756 4.320 0.039 0.000 0.241 70 K C -0.964 175.680 176.600 0.074 0.000 2.102 70 K CA 0.346 56.692 56.287 0.098 0.000 1.314 70 K CB 2.167 34.688 32.500 0.035 0.000 2.395 70 K HN 0.353 8.740 8.250 0.227 0.000 0.470 71 T N 1.880 116.481 114.554 0.077 0.000 2.874 71 T HA 0.294 4.673 4.350 0.047 0.000 0.281 71 T C -2.191 172.577 174.700 0.112 0.000 0.994 71 T CA -2.376 59.765 62.100 0.069 0.000 1.015 71 T CB -0.754 68.141 68.868 0.045 0.000 1.028 71 T HN -0.222 8.066 8.240 0.080 0.000 0.523 72 P HA -0.058 4.555 4.420 0.102 -0.131 0.274 72 P C -0.933 176.448 177.300 0.135 0.000 1.209 72 P CA -0.476 62.685 63.100 0.102 0.000 0.790 72 P CB -1.051 30.694 31.700 0.076 0.000 0.834 73 P HA -0.402 4.070 4.420 0.086 0.000 0.220 73 P C 1.347 178.811 177.300 0.274 0.000 0.963 73 P CA 2.542 65.713 63.100 0.117 0.000 1.015 73 P CB -0.089 31.637 31.700 0.042 0.000 0.609 74 A N -2.114 120.847 122.820 0.235 0.000 1.962 74 A HA -0.499 4.084 4.320 0.438 0.000 0.239 74 A C 2.212 179.981 177.584 0.308 0.000 1.810 74 A CA 3.093 55.322 52.037 0.321 0.000 0.738 74 A CB -1.171 17.919 19.000 0.150 0.000 0.839 74 A HN 0.414 8.641 8.150 0.129 0.000 0.533 75 S N -0.195 115.618 115.700 0.188 0.000 2.400 75 S HA -0.308 4.225 4.470 0.012 -0.056 0.232 75 S C 2.292 176.914 174.600 0.036 0.000 1.025 75 S CA 2.483 60.729 58.200 0.076 0.000 0.993 75 S CB -0.479 62.765 63.200 0.074 0.000 0.808 75 S HN -0.060 8.336 8.310 0.169 0.015 0.478 76 Y N 0.962 121.284 120.300 0.036 0.000 2.144 76 Y HA -0.413 4.172 4.550 0.058 0.000 0.277 76 Y C -0.078 175.839 175.900 0.029 0.000 1.229 76 Y CA 2.497 60.624 58.100 0.045 0.000 1.144 76 Y CB -1.114 37.377 38.460 0.052 0.000 0.953 76 Y HN 0.629 9.009 8.280 0.448 0.169 0.515 77 L N -7.241 113.272 121.223 -1.183 0.000 3.227 77 L HA 0.239 4.310 4.340 -0.449 0.000 0.287 77 L C 0.852 177.427 176.870 -0.490 0.000 1.161 77 L CA -0.104 54.236 54.840 -0.833 0.000 1.048 77 L CB 1.717 43.127 42.059 -1.081 0.000 1.541 77 L HN -0.980 6.369 8.230 -1.438 0.018 0.590 78 I N 1.438 121.754 120.570 -0.423 0.000 2.361 78 I HA -0.526 3.544 4.170 -0.167 0.000 0.251 78 I C 1.483 177.532 176.117 -0.115 0.000 1.133 78 I CA 4.530 65.723 61.300 -0.179 0.000 1.413 78 I CB -0.209 37.748 38.000 -0.072 0.000 1.073 78 I HN 0.259 8.085 8.210 -0.534 0.064 0.424 79 R N -0.497 119.939 120.500 -0.108 0.000 2.127 79 R HA -0.437 3.881 4.340 -0.038 0.000 0.228 79 R C 1.967 178.228 176.300 -0.065 0.000 1.125 79 R CA 3.702 59.766 56.100 -0.061 0.000 0.904 79 R CB -0.673 29.600 30.300 -0.045 0.000 0.831 79 R HN -0.212 7.843 8.270 -0.135 0.134 0.431 80 K N -0.960 119.392 120.400 -0.080 0.000 2.074 80 K HA -0.259 4.032 4.320 -0.048 0.000 0.209 80 K C 2.099 178.660 176.600 -0.066 0.000 1.048 80 K CA 2.656 58.903 56.287 -0.067 0.000 0.926 80 K CB -0.502 31.953 32.500 -0.075 0.000 0.713 80 K HN -0.048 8.144 8.250 -0.096 0.000 0.444 81 A N -2.401 120.366 122.820 -0.090 0.000 1.969 81 A HA -0.158 4.126 4.320 -0.061 0.000 0.218 81 A C 1.872 179.428 177.584 -0.046 0.000 1.169 81 A CA 2.376 54.370 52.037 -0.073 0.000 0.635 81 A CB -0.388 18.553 19.000 -0.099 0.000 0.810 81 A HN -0.254 7.815 8.150 -0.124 0.006 0.445 82 A N -2.550 120.244 122.820 -0.044 0.000 1.849 82 A HA 0.149 4.590 4.320 -0.013 -0.129 0.214 82 A C 0.946 178.521 177.584 -0.015 0.000 1.269 82 A CA 1.052 53.077 52.037 -0.021 0.000 0.605 82 A CB 1.035 20.025 19.000 -0.017 0.000 0.937 82 A HN 0.364 8.225 8.150 -0.058 0.254 0.461 83 G N -4.792 103.997 108.800 -0.017 0.000 4.470 83 G HA2 -0.026 3.925 3.960 -0.014 0.000 0.220 83 G HA3 -0.026 3.930 3.960 -0.006 0.000 0.220 83 G C -0.707 174.187 174.900 -0.010 0.000 0.780 83 G CA -0.101 44.992 45.100 -0.012 0.000 0.977 83 G HN -0.245 8.032 8.290 -0.021 0.000 0.749 84 L N 1.051 122.267 121.223 -0.012 0.000 2.597 84 L HA -0.231 4.106 4.340 -0.004 0.000 0.261 84 L C 0.012 176.876 176.870 -0.010 0.000 1.389 84 L CA 1.289 56.123 54.840 -0.009 0.000 1.203 84 L CB -2.274 39.780 42.059 -0.009 0.000 1.401 84 L HN -0.534 7.687 8.230 -0.016 0.000 0.443 85 E N 3.073 123.268 120.200 -0.007 0.000 2.551 85 E HA 0.022 4.365 4.350 -0.011 0.000 0.286 85 E C -0.178 176.420 176.600 -0.003 0.000 0.719 85 E CA 0.522 56.918 56.400 -0.007 0.000 1.509 85 E CB 0.937 30.634 29.700 -0.005 0.000 1.531 85 E HN 0.290 8.615 8.360 -0.005 0.032 0.526 86 K N -1.882 118.520 120.400 0.003 0.000 2.433 86 K HA 0.235 4.557 4.320 0.003 0.000 0.252 86 K C 1.329 177.938 176.600 0.014 0.000 1.015 86 K CA -0.628 55.663 56.287 0.008 0.000 0.860 86 K CB 1.574 34.081 32.500 0.012 0.000 1.359 86 K HN -0.336 7.917 8.250 0.005 0.000 0.452 87 G N 0.861 109.671 108.800 0.016 0.000 2.550 87 G HA2 -0.329 3.635 3.960 0.007 0.000 0.222 87 G HA3 -0.329 3.639 3.960 0.014 0.000 0.222 87 G C -0.352 174.564 174.900 0.027 0.000 1.113 87 G CA 0.423 45.532 45.100 0.015 0.000 0.748 87 G HN 0.444 8.742 8.290 0.014 0.000 0.585 88 A N -2.241 120.609 122.820 0.051 0.000 2.434 88 A HA -0.171 4.199 4.320 0.083 0.000 0.686 88 A C -0.653 176.998 177.584 0.113 0.000 0.138 88 A CA 0.082 52.163 52.037 0.074 0.000 0.027 88 A CB -0.760 18.265 19.000 0.043 0.000 3.972 88 A HN -0.450 7.709 8.150 0.052 0.022 0.548 89 H N 0.658 119.726 119.070 -0.005 0.000 2.423 89 H HA -0.104 4.450 4.556 -0.004 0.000 0.297 89 H C 0.006 175.332 175.328 -0.003 0.000 1.075 89 H CA 1.904 57.950 56.048 -0.004 0.000 1.342 89 H CB 0.374 30.134 29.762 -0.004 0.000 1.395 89 H HN 0.248 8.673 8.280 0.241 0.000 0.530 90 K N 0.216 120.678 120.400 0.103 0.000 2.118 90 K HA 0.246 4.582 4.320 0.027 0.000 0.254 90 K C -2.417 174.196 176.600 0.022 0.000 0.961 90 K CA -2.596 53.718 56.287 0.044 0.000 0.876 90 K CB 0.107 32.635 32.500 0.046 0.000 1.077 90 K HN -0.497 7.812 8.250 0.122 0.013 0.440 91 P HA 0.021 4.440 4.420 -0.001 0.000 0.265 91 P C 1.249 178.553 177.300 0.008 0.000 1.193 91 P CA -0.294 62.808 63.100 0.003 0.000 0.765 91 P CB 0.347 32.046 31.700 -0.001 0.000 0.823 92 G N 2.481 111.285 108.800 0.007 0.000 3.262 92 G HA2 -0.197 3.769 3.960 0.009 0.000 0.222 92 G HA3 -0.197 3.767 3.960 0.007 0.000 0.222 92 G C -0.602 174.302 174.900 0.006 0.000 1.269 92 G CA -0.503 44.602 45.100 0.007 0.000 1.032 92 G HN 0.451 8.744 8.290 0.005 0.000 0.502 93 R N -1.018 119.485 120.500 0.005 0.000 3.578 93 R HA -0.526 3.816 4.340 0.003 0.000 0.449 93 R C -0.001 176.301 176.300 0.004 0.000 0.525 93 R CA 2.391 58.493 56.100 0.004 0.000 0.417 93 R CB -1.707 28.596 30.300 0.005 0.000 0.599 93 R HN -0.489 7.622 8.270 0.005 0.162 0.268 94 E N 1.150 121.353 120.200 0.005 0.000 2.533 94 E HA -0.181 4.173 4.350 0.006 0.000 0.269 94 E C -1.016 175.588 176.600 0.006 0.000 1.234 94 E CA 0.349 56.752 56.400 0.006 0.000 1.086 94 E CB 0.667 30.371 29.700 0.007 0.000 1.016 94 E HN 0.050 8.414 8.360 0.005 0.000 0.479 95 K N -0.103 120.302 120.400 0.007 0.000 2.322 95 K HA -0.091 4.233 4.320 0.006 0.000 0.283 95 K C 0.299 176.903 176.600 0.008 0.000 1.042 95 K CA -0.393 55.899 56.287 0.008 0.000 0.958 95 K CB 0.038 32.544 32.500 0.010 0.000 0.984 95 K HN 0.070 8.325 8.250 0.008 0.000 0.473 96 V N 4.123 124.041 119.914 0.006 0.000 2.644 96 V HA -0.266 3.856 4.120 0.005 0.000 0.305 96 V C 0.555 176.653 176.094 0.007 0.000 1.053 96 V CA 1.199 63.502 62.300 0.006 0.000 1.186 96 V CB 0.855 32.681 31.823 0.005 0.000 0.895 96 V HN 0.049 8.242 8.190 0.006 0.000 0.490 97 G N 7.182 115.986 108.800 0.006 0.000 2.929 97 G HA2 -0.243 3.718 3.960 0.002 0.000 0.335 97 G HA3 -0.243 3.722 3.960 0.010 0.000 0.335 97 G C -2.246 172.661 174.900 0.012 0.000 1.054 97 G CA -0.150 44.954 45.100 0.007 0.000 1.067 97 G HN 0.141 8.433 8.290 0.003 0.000 0.472 98 R N 3.247 123.753 120.500 0.010 0.000 2.510 98 R HA 0.834 5.395 4.340 0.024 -0.207 0.294 98 R C -0.871 175.440 176.300 0.018 0.000 1.056 98 R CA -1.244 54.867 56.100 0.018 0.000 0.918 98 R CB 3.478 33.788 30.300 0.016 0.000 1.187 98 R HN -0.145 8.018 8.270 0.004 0.110 0.437 99 I N 0.391 120.978 120.570 0.029 0.000 3.133 99 I HA 0.551 4.730 4.170 0.014 0.000 0.311 99 I C -1.726 174.427 176.117 0.059 0.000 1.072 99 I CA -2.317 59.000 61.300 0.028 0.000 1.015 99 I CB 3.942 41.952 38.000 0.017 0.000 1.233 99 I HN 0.604 8.837 8.210 0.038 0.000 0.473 100 T N -3.960 110.633 114.554 0.064 0.000 2.893 100 T HA 0.274 4.793 4.350 0.141 -0.084 0.291 100 T C 0.867 175.670 174.700 0.173 0.000 1.028 100 T CA -2.610 59.562 62.100 0.119 0.000 0.995 100 T CB 2.982 71.904 68.868 0.090 0.000 1.051 100 T HN -0.210 8.052 8.240 0.036 0.000 0.470 101 W N 6.463 127.765 121.300 0.003 0.000 2.286 101 W HA -0.613 4.051 4.660 0.008 0.000 0.341 101 W C 0.656 177.178 176.519 0.006 0.000 1.359 101 W CA 4.194 61.543 57.345 0.006 0.000 1.269 101 W CB -0.211 29.252 29.460 0.005 0.000 1.123 101 W HN 0.695 9.111 8.180 0.392 0.000 0.467 102 E N -3.140 117.141 120.200 0.135 0.000 2.136 102 E HA -0.526 3.804 4.350 -0.033 0.000 0.202 102 E C 2.166 178.723 176.600 -0.070 0.000 1.019 102 E CA 3.304 59.706 56.400 0.004 0.000 0.819 102 E CB -1.225 28.506 29.700 0.053 0.000 0.739 102 E HN 0.415 8.941 8.360 0.276 0.000 0.458 103 Q N -1.856 117.920 119.800 -0.039 0.000 1.990 103 Q HA -0.310 3.997 4.340 -0.056 0.000 0.200 103 Q C 2.533 178.466 176.000 -0.111 0.000 0.980 103 Q CA 3.015 58.783 55.803 -0.059 0.000 0.832 103 Q CB 0.113 28.833 28.738 -0.030 0.000 0.897 103 Q HN 0.093 8.265 8.270 0.012 0.106 0.427 104 V N -0.099 119.731 119.914 -0.141 0.000 2.332 104 V HA -0.439 3.610 4.120 -0.120 0.000 0.248 104 V C 1.654 177.572 176.094 -0.294 0.000 1.055 104 V CA 3.509 65.690 62.300 -0.198 0.000 1.038 104 V CB -0.702 30.985 31.823 -0.226 0.000 0.651 104 V HN -0.264 7.869 8.190 -0.095 0.000 0.450 105 L N 0.261 121.218 121.223 -0.444 0.000 1.943 105 L HA -0.507 3.565 4.340 -0.446 0.000 0.215 105 L C 2.114 178.864 176.870 -0.201 0.000 1.074 105 L CA 3.510 58.105 54.840 -0.410 0.000 0.759 105 L CB -0.988 40.795 42.059 -0.460 0.000 0.888 105 L HN 0.478 8.290 8.230 -0.504 0.116 0.433 106 E N -0.553 119.560 120.200 -0.145 0.000 2.187 106 E HA -0.399 3.912 4.350 -0.065 0.000 0.199 106 E C 2.813 179.381 176.600 -0.053 0.000 1.004 106 E CA 3.062 59.416 56.400 -0.077 0.000 0.813 106 E CB -0.182 29.484 29.700 -0.057 0.000 0.736 106 E HN -0.404 7.862 8.360 -0.157 0.000 0.468 107 I N -3.139 117.394 120.570 -0.063 0.000 2.617 107 I HA -0.279 3.913 4.170 0.037 0.000 0.256 107 I C 0.826 176.953 176.117 0.017 0.000 1.167 107 I CA 2.642 63.942 61.300 0.000 0.000 1.469 107 I CB 0.194 38.186 38.000 -0.014 0.000 1.098 107 I HN -0.026 8.005 8.210 -0.101 0.118 0.436 108 A N -0.507 122.281 122.820 -0.054 0.000 1.871 108 A HA -0.201 4.107 4.320 -0.019 0.000 0.211 108 A C 1.802 179.361 177.584 -0.041 0.000 1.207 108 A CA 2.215 54.220 52.037 -0.053 0.000 0.620 108 A CB 0.157 19.089 19.000 -0.113 0.000 0.860 108 A HN 0.187 8.097 8.150 -0.106 0.175 0.450 109 K N -0.415 119.950 120.400 -0.058 0.000 2.066 109 K HA -0.434 3.863 4.320 -0.037 0.000 0.221 109 K C 2.561 179.150 176.600 -0.018 0.000 1.056 109 K CA 3.610 59.874 56.287 -0.038 0.000 0.950 109 K CB -0.684 31.793 32.500 -0.038 0.000 0.726 109 K HN 0.221 8.315 8.250 -0.088 0.103 0.456 110 Q N -2.493 117.303 119.800 -0.007 0.000 2.291 110 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 110 Q C 1.432 177.432 176.000 0.000 0.000 0.976 110 Q CA 2.384 58.190 55.803 0.005 0.000 0.875 110 Q CB 0.093 28.845 28.738 0.023 0.000 0.927 110 Q HN -0.521 7.745 8.270 -0.007 0.000 0.450 111 K N -2.072 118.327 120.400 -0.003 0.000 2.500 111 K HA 0.081 4.384 4.320 -0.029 0.000 0.206 111 K C -0.726 175.861 176.600 -0.021 0.000 1.034 111 K CA -0.467 55.809 56.287 -0.018 0.000 1.179 111 K CB 0.529 33.020 32.500 -0.014 0.000 0.884 111 K HN 0.105 8.151 8.250 -0.001 0.203 0.493 112 M N -5.500 114.089 119.600 -0.017 0.000 4.752 112 M HA 0.478 4.949 4.480 -0.015 0.000 0.582 112 M C -2.902 173.391 176.300 -0.011 0.000 2.135 112 M CA -1.680 53.611 55.300 -0.016 0.000 0.515 112 M CB -1.360 31.229 32.600 -0.019 0.000 1.472 112 M HN -0.455 7.648 8.290 -0.015 0.178 0.624 113 P HA -0.184 4.232 4.420 -0.006 0.000 0.218 113 P C -0.806 176.492 177.300 -0.004 0.000 1.146 113 P CA 2.072 65.168 63.100 -0.006 0.000 0.820 113 P CB 0.032 31.729 31.700 -0.005 0.000 0.778 114 D N -10.814 109.583 120.400 -0.005 0.000 4.408 114 D HA -0.130 4.509 4.640 -0.001 0.000 0.123 114 D C -0.511 175.787 176.300 -0.003 0.000 0.416 114 D CA 0.033 54.032 54.000 -0.002 0.000 0.588 114 D CB -1.424 39.375 40.800 -0.001 0.000 1.647 114 D HN -0.322 8.006 8.370 -0.007 0.038 0.050 115 L N -0.620 120.600 121.223 -0.006 0.000 1.884 115 L HA -0.301 4.035 4.340 -0.006 0.000 0.236 115 L C 1.104 177.972 176.870 -0.004 0.000 1.088 115 L CA 2.045 56.882 54.840 -0.006 0.000 0.841 115 L CB -0.636 41.416 42.059 -0.010 0.000 0.900 115 L HN -0.289 7.937 8.230 -0.007 0.000 0.427 116 N N -2.482 116.215 118.700 -0.004 0.000 2.368 116 N HA -0.131 4.609 4.740 -0.001 0.000 0.176 116 N C 0.405 175.915 175.510 0.001 0.000 1.021 116 N CA 0.758 53.807 53.050 -0.001 0.000 0.888 116 N CB 0.505 38.991 38.487 -0.001 0.000 0.995 116 N HN 0.184 8.560 8.380 -0.007 0.000 0.437 117 T N -1.473 113.081 114.554 -0.000 0.000 3.768 117 T HA 0.066 4.420 4.350 0.006 0.000 0.372 117 T C -0.519 174.183 174.700 0.004 0.000 1.243 117 T CA 1.196 63.297 62.100 0.003 0.000 0.944 117 T CB 0.777 69.645 68.868 -0.001 0.000 1.883 117 T HN -0.314 7.925 8.240 -0.003 0.000 0.541 118 T N -3.341 111.216 114.554 0.004 0.000 3.910 118 T HA -0.105 4.247 4.350 0.003 0.000 0.256 118 T C -1.639 173.066 174.700 0.008 0.000 0.657 118 T CA 0.241 62.344 62.100 0.006 0.000 1.148 118 T CB 0.195 69.068 68.868 0.009 0.000 0.781 118 T HN -0.218 8.024 8.240 0.003 0.000 0.377 119 D N 2.543 122.952 120.400 0.015 0.000 2.383 119 D HA 0.216 4.867 4.640 0.020 0.000 0.248 119 D C 0.920 177.231 176.300 0.019 0.000 1.170 119 D CA 0.026 54.039 54.000 0.022 0.000 0.977 119 D CB 1.334 42.153 40.800 0.033 0.000 1.120 119 D HN -0.027 8.353 8.370 0.017 0.000 0.481 120 L N 1.735 122.973 121.223 0.024 0.000 2.049 120 L HA -0.306 4.017 4.340 -0.029 0.000 0.203 120 L C 1.282 178.172 176.870 0.034 0.000 1.074 120 L CA 3.814 58.656 54.840 0.002 0.000 0.749 120 L CB 0.404 42.464 42.059 0.001 0.000 0.907 120 L HN 0.264 8.515 8.230 0.035 0.000 0.439 121 E N -1.399 118.869 120.200 0.113 0.000 2.136 121 E HA -0.456 4.102 4.350 0.347 0.000 0.208 121 E C 1.101 177.778 176.600 0.129 0.000 1.035 121 E CA 3.534 60.050 56.400 0.193 0.000 0.838 121 E CB -1.589 28.207 29.700 0.160 0.000 0.748 121 E HN 0.439 8.867 8.360 0.113 0.000 0.459 122 A N 1.302 124.165 122.820 0.073 0.000 1.824 122 A HA -0.241 4.116 4.320 0.062 0.000 0.215 122 A C 1.813 179.413 177.584 0.027 0.000 1.209 122 A CA 2.395 54.462 52.037 0.050 0.000 0.614 122 A CB -0.850 18.169 19.000 0.032 0.000 0.852 122 A HN -0.382 7.802 8.150 0.063 0.003 0.447 123 A N -1.619 121.200 122.820 -0.002 0.000 1.917 123 A HA -0.428 3.882 4.320 -0.017 0.000 0.219 123 A C 1.603 179.142 177.584 -0.075 0.000 1.182 123 A CA 2.782 54.801 52.037 -0.031 0.000 0.633 123 A CB -0.619 18.355 19.000 -0.044 0.000 0.819 123 A HN -0.570 7.581 8.150 0.000 0.000 0.448 124 A N -0.734 122.006 122.820 -0.133 0.000 1.881 124 A HA -0.517 3.505 4.320 -0.498 0.000 0.219 124 A C 1.750 179.235 177.584 -0.165 0.000 1.215 124 A CA 3.135 54.957 52.037 -0.359 0.000 0.648 124 A CB -0.964 17.741 19.000 -0.492 0.000 0.832 124 A HN 0.853 8.818 8.150 -0.090 0.131 0.455 125 R N -1.873 118.671 120.500 0.073 0.000 2.091 125 R HA -0.292 4.195 4.340 0.244 0.000 0.238 125 R C 2.559 178.900 176.300 0.068 0.000 1.136 125 R CA 2.118 58.309 56.100 0.151 0.000 0.959 125 R CB -0.447 29.948 30.300 0.158 0.000 0.856 125 R HN -0.306 8.033 8.270 0.114 0.000 0.437 126 M N 0.339 119.958 119.600 0.031 0.000 2.144 126 M HA -0.384 4.115 4.480 0.032 0.000 0.260 126 M C 2.152 178.463 176.300 0.017 0.000 1.067 126 M CA 4.178 59.491 55.300 0.022 0.000 1.095 126 M CB -0.106 32.499 32.600 0.008 0.000 1.365 126 M HN -0.112 8.116 8.290 0.025 0.077 0.406 127 I N -0.997 119.565 120.570 -0.012 0.000 2.315 127 I HA -0.249 3.935 4.170 0.023 0.000 0.233 127 I C 1.591 177.714 176.117 0.011 0.000 1.067 127 I CA 0.800 62.094 61.300 -0.009 0.000 1.376 127 I CB -2.076 35.887 38.000 -0.062 0.000 1.143 127 I HN 0.300 8.374 8.210 -0.045 0.109 0.421 128 A N -0.383 122.436 122.820 -0.003 0.000 1.971 128 A HA -0.388 3.978 4.320 0.076 0.000 0.222 128 A C 2.477 180.119 177.584 0.097 0.000 1.182 128 A CA 3.347 55.438 52.037 0.090 0.000 0.649 128 A CB -0.931 18.225 19.000 0.259 0.000 0.818 128 A HN 0.162 8.259 8.150 -0.088 0.000 0.458 129 G N -2.897 105.956 108.800 0.088 0.000 2.454 129 G HA2 -0.290 3.718 3.960 0.080 0.000 0.214 129 G HA3 -0.290 3.782 3.960 0.071 -0.069 0.214 129 G C 1.304 176.237 174.900 0.056 0.000 1.217 129 G CA 1.807 46.952 45.100 0.074 0.000 0.799 129 G HN 0.460 8.666 8.290 0.081 0.133 0.538 130 S N 3.215 118.945 115.700 0.049 0.000 2.393 130 S HA -0.475 4.022 4.470 0.045 0.000 0.234 130 S C 2.187 176.817 174.600 0.049 0.000 1.064 130 S CA 3.655 61.884 58.200 0.048 0.000 1.088 130 S CB -0.572 62.660 63.200 0.054 0.000 0.939 130 S HN -0.182 8.032 8.310 0.046 0.125 0.448 131 A N 0.548 123.397 122.820 0.048 0.000 1.877 131 A HA -0.246 4.098 4.320 0.040 0.000 0.216 131 A C 1.498 179.107 177.584 0.042 0.000 1.186 131 A CA 2.867 54.929 52.037 0.042 0.000 0.620 131 A CB -0.669 18.354 19.000 0.038 0.000 0.822 131 A HN 0.101 8.282 8.150 0.048 -0.002 0.443 132 R N -0.804 119.726 120.500 0.049 0.000 2.133 132 R HA -0.384 4.214 4.340 0.044 -0.232 0.245 132 R C 2.581 178.903 176.300 0.037 0.000 1.137 132 R CA 2.848 58.975 56.100 0.046 0.000 0.947 132 R CB -0.669 29.663 30.300 0.053 0.000 0.865 132 R HN -0.106 8.124 8.270 0.057 0.075 0.437 133 S N -1.208 114.514 115.700 0.037 0.000 2.368 133 S HA -0.194 4.293 4.470 0.029 0.000 0.224 133 S C 2.451 177.069 174.600 0.030 0.000 1.029 133 S CA 2.636 60.855 58.200 0.032 0.000 0.988 133 S CB -0.114 63.105 63.200 0.033 0.000 0.838 133 S HN -0.176 8.164 8.310 0.041 -0.006 0.462 134 M N 1.529 121.149 119.600 0.033 0.000 2.843 134 M HA -0.265 4.233 4.480 0.030 0.000 0.201 134 M C -0.506 175.809 176.300 0.025 0.000 1.148 134 M CA 0.015 55.334 55.300 0.031 0.000 1.054 134 M CB -1.284 31.337 32.600 0.035 0.000 1.810 134 M HN -0.324 7.909 8.290 0.037 0.080 0.464 135 G N -0.915 107.900 108.800 0.024 0.000 2.382 135 G HA2 -0.320 3.651 3.960 0.019 0.000 0.259 135 G HA3 -0.320 3.650 3.960 0.017 0.000 0.259 135 G C 0.330 175.243 174.900 0.021 0.000 1.009 135 G CA 0.915 46.027 45.100 0.020 0.000 0.625 135 G HN 0.060 8.188 8.290 0.025 0.176 0.541 136 V N 1.845 121.773 119.914 0.023 0.000 3.287 136 V HA -0.218 4.017 4.120 0.020 -0.102 0.306 136 V C -0.665 175.447 176.094 0.030 0.000 1.103 136 V CA 0.946 63.260 62.300 0.024 0.000 1.159 136 V CB 0.413 32.250 31.823 0.024 0.000 1.036 136 V HN -0.440 7.580 8.190 0.025 0.184 0.487 137 E N 0.900 121.120 120.200 0.033 0.000 2.340 137 E HA 0.350 4.726 4.350 0.044 0.000 0.273 137 E C -1.271 175.360 176.600 0.052 0.000 0.891 137 E CA -2.756 53.668 56.400 0.040 0.000 0.757 137 E CB 4.846 34.565 29.700 0.030 0.000 1.231 137 E HN 0.157 8.436 8.360 0.029 0.098 0.439 138 V N 3.136 123.092 119.914 0.071 0.000 2.446 138 V HA -0.083 4.225 4.120 0.107 -0.123 0.276 138 V C -0.116 176.022 176.094 0.073 0.000 1.030 138 V CA 1.147 63.507 62.300 0.100 0.000 1.033 138 V CB -0.485 31.427 31.823 0.148 0.000 0.993 138 V HN 0.528 8.759 8.190 0.069 0.000 0.477 139 V N 8.320 128.276 119.914 0.071 0.000 2.500 139 V HA -0.073 4.069 4.120 0.037 0.000 0.243 139 V C -0.045 176.081 176.094 0.053 0.000 1.039 139 V CA 1.558 63.887 62.300 0.049 0.000 1.053 139 V CB 1.048 32.895 31.823 0.040 0.000 0.695 139 V HN 1.093 9.192 8.190 0.079 0.139 0.463 140 G N -2.232 106.619 108.800 0.085 0.000 3.078 140 G HA2 -0.077 3.916 3.960 0.055 0.000 0.163 140 G HA3 -0.077 3.961 3.960 0.130 0.000 0.163 140 G C -1.529 173.403 174.900 0.052 0.000 1.894 140 G CA -0.243 44.908 45.100 0.086 0.000 0.951 140 G HN -0.843 7.512 8.290 0.107 0.000 0.446 141 A N -1.408 121.445 122.820 0.055 0.000 2.154 141 A HA -0.169 3.913 4.320 -0.396 0.000 0.274 141 A C -1.839 175.653 177.584 -0.153 0.000 1.373 141 A CA -0.290 51.637 52.037 -0.183 0.000 0.751 141 A CB -0.951 17.936 19.000 -0.189 0.000 1.149 141 A HN 0.018 8.277 8.150 0.182 0.000 0.337 142 P HA -0.165 4.221 4.420 -0.056 0.000 0.259 142 P C -0.775 176.460 177.300 -0.108 0.000 1.211 142 P CA -0.457 62.593 63.100 -0.084 0.000 0.810 142 P CB -0.119 31.545 31.700 -0.061 0.000 0.815 143 E N 3.134 123.280 120.200 -0.091 0.000 3.024 143 E HA -0.327 3.955 4.350 -0.114 0.000 0.224 143 E C -0.576 175.975 176.600 -0.081 0.000 1.135 143 E CA 0.638 56.984 56.400 -0.089 0.000 0.934 143 E CB -0.749 28.915 29.700 -0.060 0.000 0.977 143 E HN 0.104 8.421 8.360 -0.072 0.000 0.537 144 V N -0.049 119.805 119.914 -0.100 0.000 2.405 144 V HA 0.082 4.164 4.120 -0.064 0.000 0.264 144 V C -0.715 175.342 176.094 -0.062 0.000 1.048 144 V CA -0.373 61.880 62.300 -0.078 0.000 0.966 144 V CB -0.727 31.041 31.823 -0.091 0.000 1.015 144 V HN -0.407 7.703 8.190 -0.133 0.000 0.477 145 K N 7.630 128.002 120.400 -0.046 0.000 4.675 145 K HA 0.218 4.515 4.320 -0.039 0.000 0.244 145 K C -0.165 176.418 176.600 -0.029 0.000 1.075 145 K CA -0.124 56.141 56.287 -0.037 0.000 1.964 145 K CB -0.103 32.379 32.500 -0.031 0.000 2.954 145 K HN 0.272 8.497 8.250 -0.043 0.000 0.670 146 D N 1.013 121.399 120.400 -0.023 0.000 2.411 146 D HA -0.196 4.433 4.640 -0.017 0.000 0.226 146 D C -0.260 176.028 176.300 -0.019 0.000 0.988 146 D CA 0.805 54.794 54.000 -0.019 0.000 0.938 146 D CB -0.328 40.463 40.800 -0.015 0.000 0.883 146 D HN 0.357 8.713 8.370 -0.023 0.000 0.525 147 A N 0.000 122.806 122.820 -0.023 0.000 2.254 147 A HA 0.000 4.305 4.320 -0.026 0.000 0.244 147 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 147 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 147 A HN 0.000 8.093 8.150 -0.027 0.040 0.486