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 1a0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 2.619 123.860 121.223 0.031 0.000 2.319 2 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 2 L C 0.862 177.747 176.870 0.026 0.000 1.099 2 L CA 0.122 54.987 54.840 0.043 0.000 0.828 2 L CB 1.519 43.622 42.059 0.075 0.000 1.150 2 L HN 0.995 9.225 8.230 -0.000 0.000 0.442 3 S N 3.016 118.727 115.700 0.018 0.000 2.669 3 S HA 0.385 4.854 4.470 -0.002 0.000 0.270 3 S C -1.914 172.689 174.600 0.006 0.000 1.225 3 S CA -1.256 56.949 58.200 0.009 0.000 0.991 3 S CB 1.408 64.611 63.200 0.004 0.000 0.987 3 S HN 0.363 8.673 8.310 -0.000 0.000 0.552 4 P HA -0.101 4.319 4.420 -0.000 0.000 0.216 4 P C 1.644 178.941 177.300 -0.005 0.000 1.153 4 P CA 2.135 65.234 63.100 -0.001 0.000 0.858 4 P CB -0.289 31.410 31.700 -0.002 0.000 0.789 5 A N -0.068 122.749 122.820 -0.005 0.000 1.865 5 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 5 A C 2.089 179.667 177.584 -0.010 0.000 1.191 5 A CA 2.296 54.328 52.037 -0.008 0.000 0.623 5 A CB -1.557 17.439 19.000 -0.007 0.000 0.826 5 A HN 0.112 8.262 8.150 -0.000 0.000 0.444 6 D N -0.289 120.109 120.400 -0.004 0.000 2.104 6 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 6 D C 1.960 178.247 176.300 -0.021 0.000 0.994 6 D CA 1.652 55.652 54.000 -0.000 0.000 0.830 6 D CB -0.306 40.508 40.800 0.023 0.000 0.959 6 D HN 0.525 8.895 8.370 -0.000 0.000 0.452 7 K N -0.015 120.374 120.400 -0.019 0.000 2.057 7 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 7 K C 2.217 178.786 176.600 -0.052 0.000 1.049 7 K CA 1.297 57.559 56.287 -0.041 0.000 0.931 7 K CB -0.172 32.316 32.500 -0.020 0.000 0.714 7 K HN 0.048 8.298 8.250 -0.000 0.000 0.440 8 T N 0.966 115.502 114.554 -0.031 0.000 2.746 8 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 8 T C 1.481 176.166 174.700 -0.025 0.000 1.039 8 T CA 1.503 63.589 62.100 -0.024 0.000 1.142 8 T CB -0.373 68.487 68.868 -0.015 0.000 0.866 8 T HN 0.333 8.573 8.240 -0.000 0.000 0.444 9 N N 0.459 119.143 118.700 -0.027 0.000 2.069 9 N HA -0.101 4.638 4.740 -0.002 0.000 0.191 9 N C 1.871 177.365 175.510 -0.026 0.000 1.031 9 N CA 1.045 54.083 53.050 -0.021 0.000 0.852 9 N CB -0.239 38.236 38.487 -0.019 0.000 1.018 9 N HN 0.113 8.493 8.380 -0.000 0.000 0.423 10 V N 1.727 121.593 119.914 -0.080 0.000 2.343 10 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 10 V C 2.078 178.113 176.094 -0.098 0.000 1.051 10 V CA 1.576 63.773 62.300 -0.171 0.000 1.036 10 V CB -0.369 31.182 31.823 -0.452 0.000 0.654 10 V HN 0.284 8.474 8.190 -0.000 0.000 0.451 11 K N 0.131 120.483 120.400 -0.079 0.000 2.097 11 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 11 K C 2.307 178.934 176.600 0.044 0.000 1.050 11 K CA 1.400 57.680 56.287 -0.012 0.000 0.938 11 K CB -0.374 32.109 32.500 -0.027 0.000 0.718 11 K HN 0.476 8.726 8.250 -0.000 0.000 0.442 12 A N 1.810 124.643 122.820 0.023 0.000 1.845 12 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 12 A C 2.443 180.058 177.584 0.052 0.000 1.195 12 A CA 1.951 54.006 52.037 0.030 0.000 0.616 12 A CB -0.828 18.181 19.000 0.015 0.000 0.832 12 A HN 0.316 8.466 8.150 -0.000 0.000 0.443 13 A N -1.745 121.117 122.820 0.071 0.000 1.877 13 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 13 A C 2.158 179.808 177.584 0.111 0.000 1.186 13 A CA 1.417 53.514 52.037 0.101 0.000 0.620 13 A CB -0.936 18.147 19.000 0.138 0.000 0.822 13 A HN 0.829 8.979 8.150 -0.000 0.000 0.443 14 W N 0.811 122.100 121.300 -0.017 0.000 2.374 14 W HA -0.125 4.534 4.660 -0.001 0.000 0.288 14 W C 2.097 178.615 176.519 -0.001 0.000 1.218 14 W CA 1.426 58.765 57.345 -0.010 0.000 1.245 14 W CB -0.444 28.976 29.460 -0.066 0.000 1.126 14 W HN 0.403 8.583 8.180 -0.000 0.000 0.545 15 G N 1.105 109.959 108.800 0.091 0.000 2.476 15 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 15 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 15 G C 1.582 176.452 174.900 -0.050 0.000 1.164 15 G CA 0.958 46.074 45.100 0.026 0.000 0.768 15 G HN 0.061 8.351 8.290 -0.000 0.000 0.560 16 K N 0.353 120.723 120.400 -0.050 0.000 2.148 16 K HA 0.047 4.366 4.320 -0.002 0.000 0.204 16 K C 2.620 179.154 176.600 -0.110 0.000 1.050 16 K CA 0.500 56.755 56.287 -0.053 0.000 0.942 16 K CB -0.799 31.693 32.500 -0.013 0.000 0.724 16 K HN 0.303 8.553 8.250 -0.000 0.000 0.446 17 V N 0.770 120.541 119.914 -0.237 0.000 2.287 17 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 17 V C 1.890 177.770 176.094 -0.356 0.000 1.053 17 V CA 1.869 63.940 62.300 -0.381 0.000 1.027 17 V CB -1.313 29.992 31.823 -0.862 0.000 0.646 17 V HN 0.575 8.765 8.190 -0.000 0.000 0.447 18 G N 0.223 108.829 108.800 -0.324 0.000 2.651 18 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.315 18 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.315 18 G C 1.066 175.833 174.900 -0.221 0.000 1.258 18 G CA 0.827 45.814 45.100 -0.188 0.000 1.002 18 G HN 1.274 9.564 8.290 -0.000 0.000 0.551 19 A N -0.803 121.901 122.820 -0.192 0.000 2.239 19 A HA 0.222 4.541 4.320 -0.002 0.000 0.209 19 A C 1.685 178.975 177.584 -0.489 0.000 1.171 19 A CA 1.794 53.664 52.037 -0.280 0.000 0.768 19 A CB -0.445 18.393 19.000 -0.269 0.000 0.790 19 A HN 0.702 8.852 8.150 -0.000 0.000 0.478 20 H N -1.444 117.321 119.070 -0.507 0.000 2.592 20 H HA 0.234 4.788 4.556 -0.002 0.000 0.265 20 H C 2.369 177.123 175.328 -0.956 0.000 0.955 20 H CA 0.607 56.156 56.048 -0.832 0.000 1.175 20 H CB 0.121 29.096 29.762 -1.313 0.000 1.433 20 H HN 0.549 8.829 8.280 -0.000 0.000 0.537 21 A N 1.332 123.805 122.820 -0.579 0.000 1.896 21 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 21 A C 2.716 180.204 177.584 -0.159 0.000 1.206 21 A CA 2.106 53.927 52.037 -0.360 0.000 0.647 21 A CB -1.342 17.568 19.000 -0.151 0.000 0.828 21 A HN 0.475 8.625 8.150 -0.000 0.000 0.455 22 G N -0.359 108.356 108.800 -0.143 0.000 2.491 22 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.218 22 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.218 22 G C 1.506 176.374 174.900 -0.052 0.000 1.180 22 G CA 1.397 46.456 45.100 -0.069 0.000 0.774 22 G HN 0.822 9.112 8.290 -0.000 0.000 0.562 23 E N -0.752 119.384 120.200 -0.106 0.000 2.110 23 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 23 E C 2.136 178.803 176.600 0.112 0.000 0.988 23 E CA 0.972 57.364 56.400 -0.013 0.000 0.804 23 E CB -0.361 29.331 29.700 -0.015 0.000 0.745 23 E HN 0.487 8.847 8.360 -0.000 0.000 0.458 24 Y N 0.734 120.964 120.300 -0.116 0.000 2.314 24 Y HA 0.115 4.664 4.550 -0.002 0.000 0.293 24 Y C 2.622 178.494 175.900 -0.047 0.000 1.129 24 Y CA 0.817 58.831 58.100 -0.143 0.000 1.201 24 Y CB -1.154 37.162 38.460 -0.241 0.000 0.999 24 Y HN 0.206 8.486 8.280 -0.000 0.000 0.541 25 G N -0.187 108.694 108.800 0.135 0.000 2.404 25 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.215 25 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.215 25 G C 1.981 176.911 174.900 0.049 0.000 1.174 25 G CA 1.171 46.328 45.100 0.096 0.000 0.780 25 G HN 0.431 8.721 8.290 -0.000 0.000 0.537 26 A N 0.731 123.580 122.820 0.050 0.000 1.877 26 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 26 A C 2.168 179.770 177.584 0.030 0.000 1.186 26 A CA 2.078 54.140 52.037 0.042 0.000 0.620 26 A CB -0.520 18.503 19.000 0.038 0.000 0.822 26 A HN 0.485 8.635 8.150 -0.000 0.000 0.443 27 E N -0.162 120.068 120.200 0.050 0.000 2.077 27 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 27 E C 2.120 178.722 176.600 0.002 0.000 0.989 27 E CA 1.001 57.428 56.400 0.045 0.000 0.800 27 E CB -0.259 29.494 29.700 0.087 0.000 0.746 27 E HN 0.531 8.891 8.360 -0.000 0.000 0.452 28 A N 1.069 123.887 122.820 -0.004 0.000 1.902 28 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 28 A C 2.189 179.702 177.584 -0.119 0.000 1.181 28 A CA 1.145 53.158 52.037 -0.039 0.000 0.623 28 A CB -0.611 18.385 19.000 -0.006 0.000 0.818 28 A HN 0.300 8.450 8.150 -0.000 0.000 0.443 29 L N -1.115 120.011 121.223 -0.162 0.000 1.994 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 29 L C 2.676 179.244 176.870 -0.503 0.000 1.071 29 L CA 1.910 56.494 54.840 -0.426 0.000 0.745 29 L CB -0.582 41.308 42.059 -0.280 0.000 0.892 29 L HN 0.533 8.763 8.230 -0.000 0.000 0.431 30 E N 0.237 120.354 120.200 -0.139 0.000 2.085 30 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 30 E C 2.364 178.967 176.600 0.005 0.000 0.994 30 E CA 1.294 57.714 56.400 0.034 0.000 0.801 30 E CB 0.091 29.843 29.700 0.087 0.000 0.743 30 E HN 0.313 8.673 8.360 -0.000 0.000 0.453 31 R N -0.116 120.363 120.500 -0.035 0.000 2.105 31 R HA -0.140 4.199 4.340 -0.002 0.000 0.239 31 R C 2.516 178.810 176.300 -0.010 0.000 1.135 31 R CA 1.637 57.724 56.100 -0.021 0.000 0.967 31 R CB -0.325 29.959 30.300 -0.028 0.000 0.861 31 R HN 0.348 8.618 8.270 -0.000 0.000 0.442 32 M N 0.005 119.569 119.600 -0.061 0.000 2.132 32 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 32 M C 1.284 177.639 176.300 0.093 0.000 1.065 32 M CA 1.669 56.998 55.300 0.047 0.000 1.122 32 M CB 0.033 32.554 32.600 -0.131 0.000 1.365 32 M HN 0.017 8.307 8.290 -0.000 0.000 0.411 33 F N 0.773 120.773 119.950 0.082 0.000 2.171 33 F HA -0.152 4.374 4.527 -0.002 0.000 0.300 33 F C 2.108 177.930 175.800 0.036 0.000 1.090 33 F CA 1.176 59.208 58.000 0.054 0.000 1.293 33 F CB -1.101 37.902 39.000 0.004 0.000 1.013 33 F HN 0.144 8.444 8.300 -0.000 0.000 0.486 34 L N -1.298 120.027 121.223 0.171 0.000 2.095 34 L HA -0.136 4.203 4.340 -0.002 0.000 0.204 34 L C 2.306 179.144 176.870 -0.053 0.000 1.080 34 L CA 1.281 56.157 54.840 0.059 0.000 0.759 34 L CB -0.755 41.325 42.059 0.035 0.000 0.914 34 L HN 0.032 8.262 8.230 -0.000 0.000 0.439 35 S N -0.765 114.827 115.700 -0.180 0.000 2.425 35 S HA 0.068 4.537 4.470 -0.002 0.000 0.225 35 S C 0.303 174.476 174.600 -0.712 0.000 1.024 35 S CA 0.618 58.492 58.200 -0.543 0.000 0.951 35 S CB 0.074 62.772 63.200 -0.837 0.000 0.796 35 S HN 0.192 8.502 8.310 -0.000 0.000 0.498 36 F N 0.771 120.778 119.950 0.096 0.000 2.660 36 F HA 0.415 4.941 4.527 -0.001 0.000 0.352 36 F C -2.482 173.408 175.800 0.150 0.000 1.257 36 F CA -2.402 55.660 58.000 0.104 0.000 1.200 36 F CB 1.029 40.084 39.000 0.091 0.000 1.473 36 F HN -0.080 8.220 8.300 -0.000 0.000 0.561 37 P HA -0.156 4.264 4.420 -0.000 0.000 0.221 37 P C 1.793 179.217 177.300 0.206 0.000 1.145 37 P CA 1.520 64.739 63.100 0.199 0.000 0.795 37 P CB -0.058 31.709 31.700 0.113 0.000 0.775 38 T N -3.994 110.690 114.554 0.217 0.000 3.007 38 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 38 T C 1.646 176.498 174.700 0.253 0.000 1.107 38 T CA 1.735 63.946 62.100 0.185 0.000 1.118 38 T CB -1.638 67.328 68.868 0.162 0.000 0.889 38 T HN 0.224 8.464 8.240 -0.000 0.000 0.506 39 T N -0.406 114.366 114.554 0.363 0.000 3.035 39 T HA 0.112 4.461 4.350 -0.002 0.000 0.268 39 T C 1.792 176.868 174.700 0.627 0.000 1.109 39 T CA 0.425 62.834 62.100 0.516 0.000 1.119 39 T CB -0.397 68.738 68.868 0.445 0.000 0.900 39 T HN 0.423 8.663 8.240 -0.000 0.000 0.503 40 K N 1.342 121.980 120.400 0.397 0.000 2.283 40 K HA -0.064 4.255 4.320 -0.002 0.000 0.202 40 K C 2.618 179.289 176.600 0.118 0.000 1.048 40 K CA 1.563 57.945 56.287 0.158 0.000 0.948 40 K CB -0.468 32.017 32.500 -0.025 0.000 0.742 40 K HN 0.683 8.933 8.250 -0.000 0.000 0.458 41 T N -1.627 112.953 114.554 0.043 0.000 2.946 41 T HA -0.173 4.176 4.350 -0.002 0.000 0.271 41 T C 1.487 176.006 174.700 -0.302 0.000 1.104 41 T CA 1.011 63.011 62.100 -0.166 0.000 1.114 41 T CB -0.321 68.382 68.868 -0.274 0.000 0.867 41 T HN 0.197 8.437 8.240 -0.000 0.000 0.513 42 Y N -0.081 120.219 120.300 -0.001 0.000 2.482 42 Y HA 0.422 4.971 4.550 -0.001 0.000 0.270 42 Y C 0.471 176.081 175.900 -0.483 0.000 1.152 42 Y CA -0.810 57.135 58.100 -0.260 0.000 1.292 42 Y CB 0.166 38.390 38.460 -0.393 0.000 1.070 42 Y HN 0.249 8.529 8.280 -0.000 0.000 0.528 43 F N 0.262 120.192 119.950 -0.032 0.000 2.679 43 F HA 0.348 4.874 4.527 -0.002 0.000 0.354 43 F C -1.809 173.927 175.800 -0.107 0.000 1.423 43 F CA -2.296 55.538 58.000 -0.276 0.000 1.141 43 F CB 0.535 39.101 39.000 -0.723 0.000 1.168 43 F HN -0.126 8.174 8.300 -0.000 0.000 0.530 44 P HA -0.190 4.230 4.420 -0.000 0.000 0.222 44 P C 1.117 178.555 177.300 0.230 0.000 1.147 44 P CA 1.613 64.805 63.100 0.155 0.000 0.790 44 P CB -0.124 31.625 31.700 0.080 0.000 0.780 45 H N -3.039 116.108 119.070 0.129 0.000 2.539 45 H HA 0.211 4.766 4.556 -0.002 0.000 0.269 45 H C 0.127 175.673 175.328 0.364 0.000 0.980 45 H CA -0.650 55.520 56.048 0.202 0.000 1.152 45 H CB -0.850 29.029 29.762 0.195 0.000 1.407 45 H HN 0.007 8.287 8.280 -0.000 0.000 0.564 46 F N 2.004 121.802 119.950 -0.254 0.000 2.399 46 F HA 0.237 4.763 4.527 -0.002 0.000 0.328 46 F C 0.367 176.092 175.800 -0.125 0.000 1.084 46 F CA -1.849 56.020 58.000 -0.219 0.000 1.053 46 F CB 1.344 40.200 39.000 -0.241 0.000 1.209 46 F HN -0.010 8.290 8.300 -0.000 0.000 0.502 47 D N 2.650 123.066 120.400 0.026 0.000 2.339 47 D HA 0.204 4.843 4.640 -0.002 0.000 0.241 47 D C 0.111 176.415 176.300 0.008 0.000 1.183 47 D CA 0.119 54.116 54.000 -0.005 0.000 0.859 47 D CB 0.359 41.134 40.800 -0.042 0.000 1.067 47 D HN 0.473 8.843 8.370 -0.000 0.000 0.484 48 L N 2.876 124.089 121.223 -0.017 0.000 2.685 48 L HA 0.133 4.471 4.340 -0.002 0.000 0.233 48 L C 0.881 177.756 176.870 0.008 0.000 1.173 48 L CA -0.382 54.425 54.840 -0.054 0.000 0.961 48 L CB -0.554 41.356 42.059 -0.248 0.000 1.217 48 L HN 0.340 8.570 8.230 -0.000 0.000 0.478 49 S N -1.979 113.733 115.700 0.021 0.000 2.593 49 S HA 0.037 4.506 4.470 -0.002 0.000 0.269 49 S C 0.067 174.713 174.600 0.078 0.000 1.334 49 S CA -0.493 57.739 58.200 0.054 0.000 1.015 49 S CB 0.572 63.798 63.200 0.043 0.000 0.912 49 S HN 0.363 8.673 8.310 -0.000 0.000 0.541 50 H N 0.959 120.047 119.070 0.029 0.000 3.145 50 H HA 0.363 4.918 4.556 -0.002 0.000 0.288 50 H C 1.519 176.864 175.328 0.028 0.000 0.969 50 H CA 1.537 57.606 56.048 0.035 0.000 1.444 50 H CB -0.592 29.187 29.762 0.027 0.000 1.500 50 H HN 1.238 9.518 8.280 -0.000 0.000 0.552 51 G N 3.400 111.973 108.800 -0.378 0.000 2.132 51 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.228 51 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.228 51 G C 0.361 175.200 174.900 -0.101 0.000 1.000 51 G CA 0.277 45.222 45.100 -0.258 0.000 0.693 51 G HN 0.876 9.166 8.290 -0.000 0.000 0.515 52 S N -0.063 115.598 115.700 -0.065 0.000 2.537 52 S HA 0.540 5.009 4.470 -0.002 0.000 0.286 52 S C 1.858 176.425 174.600 -0.056 0.000 1.299 52 S CA 0.763 58.937 58.200 -0.045 0.000 1.067 52 S CB 0.910 64.097 63.200 -0.022 0.000 0.864 52 S HN 1.641 9.951 8.310 -0.000 0.000 0.494 53 A N 4.421 127.199 122.820 -0.070 0.000 2.015 53 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 53 A C 2.130 179.656 177.584 -0.097 0.000 1.163 53 A CA 1.305 53.301 52.037 -0.069 0.000 0.646 53 A CB -0.568 18.394 19.000 -0.063 0.000 0.806 53 A HN 0.936 9.086 8.150 -0.000 0.000 0.448 54 Q N -0.516 119.174 119.800 -0.183 0.000 2.084 54 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 54 Q C 2.106 178.006 176.000 -0.167 0.000 0.978 54 Q CA 1.756 57.327 55.803 -0.386 0.000 0.844 54 Q CB -0.225 28.010 28.738 -0.839 0.000 0.898 54 Q HN 0.502 8.772 8.270 -0.000 0.000 0.426 55 V N 1.184 121.099 119.914 0.003 0.000 2.343 55 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 55 V C 2.179 178.358 176.094 0.142 0.000 1.051 55 V CA 1.500 63.917 62.300 0.195 0.000 1.036 55 V CB -0.485 31.450 31.823 0.186 0.000 0.654 55 V HN 0.261 8.451 8.190 -0.000 0.000 0.451 56 K N 0.677 121.108 120.400 0.053 0.000 2.009 56 K HA -0.153 4.166 4.320 -0.002 0.000 0.210 56 K C 2.289 178.920 176.600 0.050 0.000 1.049 56 K CA 1.787 58.092 56.287 0.030 0.000 0.929 56 K CB -1.100 31.396 32.500 -0.007 0.000 0.714 56 K HN 0.543 8.793 8.250 -0.000 0.000 0.440 57 G N 0.189 109.019 108.800 0.050 0.000 2.418 57 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 57 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 57 G C 1.522 176.515 174.900 0.154 0.000 1.158 57 G CA 1.241 46.383 45.100 0.070 0.000 0.771 57 G HN 0.395 8.685 8.290 -0.000 0.000 0.545 58 H N 0.581 119.736 119.070 0.141 0.000 2.395 58 H HA 0.079 4.634 4.556 -0.002 0.000 0.299 58 H C 2.698 178.130 175.328 0.174 0.000 1.070 58 H CA 1.553 57.748 56.048 0.245 0.000 1.356 58 H CB -0.507 29.543 29.762 0.479 0.000 1.401 58 H HN 0.218 8.498 8.280 -0.000 0.000 0.524 59 G N 0.589 109.437 108.800 0.079 0.000 2.440 59 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.218 59 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.218 59 G C 1.728 176.626 174.900 -0.004 0.000 1.154 59 G CA 0.841 45.948 45.100 0.012 0.000 0.767 59 G HN 0.400 8.690 8.290 -0.000 0.000 0.552 60 K N 0.585 120.993 120.400 0.013 0.000 2.026 60 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 60 K C 2.542 179.154 176.600 0.021 0.000 1.048 60 K CA 1.211 57.509 56.287 0.018 0.000 0.929 60 K CB -0.172 32.339 32.500 0.019 0.000 0.713 60 K HN 0.212 8.462 8.250 -0.000 0.000 0.439 61 K N 0.336 120.736 120.400 -0.000 0.000 2.032 61 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 61 K C 2.114 178.702 176.600 -0.019 0.000 1.048 61 K CA 1.591 57.881 56.287 0.004 0.000 0.927 61 K CB -0.277 32.243 32.500 0.034 0.000 0.712 61 K HN 0.020 8.270 8.250 -0.000 0.000 0.441 62 V N 1.630 121.480 119.914 -0.108 0.000 2.343 62 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 62 V C 2.504 178.630 176.094 0.054 0.000 1.051 62 V CA 2.011 64.282 62.300 -0.048 0.000 1.036 62 V CB -0.811 30.948 31.823 -0.106 0.000 0.654 62 V HN 0.357 8.547 8.190 -0.000 0.000 0.451 63 A N -0.002 122.877 122.820 0.099 0.000 1.902 63 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 63 A C 1.989 179.711 177.584 0.230 0.000 1.181 63 A CA 2.086 54.265 52.037 0.237 0.000 0.623 63 A CB -0.688 18.433 19.000 0.202 0.000 0.818 63 A HN 0.524 8.674 8.150 -0.000 0.000 0.443 64 D N 0.039 120.521 120.400 0.136 0.000 2.149 64 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 64 D C 2.197 178.551 176.300 0.091 0.000 0.990 64 D CA 1.545 55.615 54.000 0.118 0.000 0.839 64 D CB -0.392 40.458 40.800 0.083 0.000 0.948 64 D HN 0.433 8.803 8.370 -0.000 0.000 0.460 65 A N 0.385 123.244 122.820 0.066 0.000 1.898 65 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 65 A C 2.364 179.941 177.584 -0.011 0.000 1.181 65 A CA 0.773 52.833 52.037 0.038 0.000 0.620 65 A CB -0.667 18.358 19.000 0.042 0.000 0.819 65 A HN 0.202 8.352 8.150 -0.000 0.000 0.442 66 L N -0.778 120.417 121.223 -0.046 0.000 2.056 66 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 66 L C 2.771 179.412 176.870 -0.381 0.000 1.078 66 L CA 1.773 56.477 54.840 -0.228 0.000 0.749 66 L CB -0.909 40.968 42.059 -0.303 0.000 0.901 66 L HN 0.343 8.573 8.230 -0.000 0.000 0.433 67 T N -0.684 113.759 114.554 -0.186 0.000 2.759 67 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 67 T C 1.657 176.339 174.700 -0.029 0.000 1.042 67 T CA 1.797 63.868 62.100 -0.049 0.000 1.140 67 T CB -0.322 68.747 68.868 0.336 0.000 0.864 67 T HN 0.285 8.525 8.240 -0.000 0.000 0.455 68 N N 1.054 119.771 118.700 0.028 0.000 2.244 68 N HA 0.021 4.760 4.740 -0.002 0.000 0.183 68 N C 1.825 177.408 175.510 0.122 0.000 1.016 68 N CA 1.162 54.273 53.050 0.102 0.000 0.866 68 N CB -0.307 38.246 38.487 0.109 0.000 0.980 68 N HN 0.358 8.738 8.380 -0.000 0.000 0.430 69 A N -0.322 122.526 122.820 0.048 0.000 1.929 69 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 69 A C 2.267 179.925 177.584 0.124 0.000 1.176 69 A CA 1.167 53.262 52.037 0.096 0.000 0.628 69 A CB -0.599 18.425 19.000 0.041 0.000 0.816 69 A HN 0.159 8.309 8.150 -0.000 0.000 0.444 70 V N -0.010 119.895 119.914 -0.015 0.000 2.358 70 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 70 V C 3.004 179.042 176.094 -0.094 0.000 1.047 70 V CA 1.791 64.002 62.300 -0.150 0.000 1.035 70 V CB -1.279 30.317 31.823 -0.377 0.000 0.658 70 V HN 0.572 8.762 8.190 -0.000 0.000 0.452 71 A N -1.286 121.475 122.820 -0.099 0.000 2.019 71 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 71 A C 1.633 178.958 177.584 -0.432 0.000 1.164 71 A CA 1.477 53.377 52.037 -0.228 0.000 0.644 71 A CB -0.484 18.385 19.000 -0.219 0.000 0.805 71 A HN 0.719 8.869 8.150 -0.000 0.000 0.449 72 H N -1.558 117.518 119.070 0.009 0.000 2.505 72 H HA 0.198 4.753 4.556 -0.002 0.000 0.260 72 H C 1.211 176.553 175.328 0.025 0.000 1.168 72 H CA 0.068 56.124 56.048 0.014 0.000 0.945 72 H CB 0.274 30.043 29.762 0.012 0.000 1.800 72 H HN 0.203 8.483 8.280 -0.000 0.000 0.586 73 V N 0.664 120.624 119.914 0.076 0.000 2.660 73 V HA -0.213 3.905 4.120 -0.002 0.000 0.257 73 V C 1.187 177.327 176.094 0.077 0.000 1.088 73 V CA 2.062 64.414 62.300 0.087 0.000 1.106 73 V CB 0.052 31.892 31.823 0.030 0.000 0.686 73 V HN 0.448 8.638 8.190 -0.000 0.000 0.481 74 D N -0.877 119.564 120.400 0.067 0.000 2.349 74 D HA 0.081 4.720 4.640 -0.002 0.000 0.214 74 D C 0.344 176.679 176.300 0.059 0.000 1.063 74 D CA 0.494 54.526 54.000 0.054 0.000 0.847 74 D CB 0.523 41.347 40.800 0.039 0.000 0.933 74 D HN 0.544 8.914 8.370 -0.000 0.000 0.513 75 D N -0.117 120.331 120.400 0.080 0.000 3.118 75 D HA 0.124 4.763 4.640 -0.002 0.000 0.352 75 D C 1.432 177.755 176.300 0.037 0.000 1.498 75 D CA -0.074 53.958 54.000 0.053 0.000 0.759 75 D CB 0.123 40.959 40.800 0.060 0.000 1.251 75 D HN -0.197 8.173 8.370 -0.000 0.000 0.504 76 M N 0.002 119.626 119.600 0.039 0.000 2.108 76 M HA -0.030 4.449 4.480 -0.002 0.000 0.261 76 M C -0.821 175.466 176.300 -0.023 0.000 1.066 76 M CA 1.745 57.054 55.300 0.015 0.000 1.107 76 M CB -1.157 31.446 32.600 0.005 0.000 1.356 76 M HN 0.113 8.403 8.290 -0.000 0.000 0.406 77 P HA -0.134 4.287 4.420 -0.000 0.000 0.216 77 P C 0.812 178.092 177.300 -0.033 0.000 1.153 77 P CA 1.278 64.357 63.100 -0.036 0.000 0.858 77 P CB -0.214 31.468 31.700 -0.030 0.000 0.789 78 N N -0.676 118.004 118.700 -0.033 0.000 2.220 78 N HA -0.028 4.711 4.740 -0.002 0.000 0.182 78 N C 1.767 177.233 175.510 -0.073 0.000 1.023 78 N CA 1.289 54.312 53.050 -0.045 0.000 0.856 78 N CB -0.842 37.619 38.487 -0.043 0.000 0.997 78 N HN 0.032 8.412 8.380 -0.000 0.000 0.429 79 A N 1.113 123.876 122.820 -0.095 0.000 2.024 79 A HA -0.024 4.295 4.320 -0.002 0.000 0.220 79 A C 2.004 179.548 177.584 -0.066 0.000 1.164 79 A CA 1.001 52.953 52.037 -0.142 0.000 0.643 79 A CB -0.408 18.508 19.000 -0.140 0.000 0.806 79 A HN 0.219 8.369 8.150 -0.000 0.000 0.451 80 L N -1.539 119.660 121.223 -0.042 0.000 2.693 80 L HA 0.104 4.443 4.340 -0.002 0.000 0.235 80 L C 2.224 179.087 176.870 -0.011 0.000 1.127 80 L CA 0.178 55.004 54.840 -0.024 0.000 0.914 80 L CB 0.010 42.044 42.059 -0.042 0.000 1.193 80 L HN 0.288 8.518 8.230 -0.000 0.000 0.502 81 S N 1.069 116.759 115.700 -0.015 0.000 2.390 81 S HA -0.356 4.113 4.470 -0.002 0.000 0.234 81 S C 2.224 176.837 174.600 0.020 0.000 1.063 81 S CA 2.131 60.330 58.200 -0.002 0.000 1.108 81 S CB -0.056 63.141 63.200 -0.005 0.000 0.975 81 S HN 0.579 8.889 8.310 -0.000 0.000 0.442 82 A N 0.432 123.268 122.820 0.025 0.000 1.883 82 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 82 A C 2.087 179.713 177.584 0.071 0.000 1.186 82 A CA 1.635 53.698 52.037 0.043 0.000 0.624 82 A CB -0.707 18.316 19.000 0.038 0.000 0.822 82 A HN 0.467 8.617 8.150 -0.000 0.000 0.444 83 L N -0.590 120.686 121.223 0.089 0.000 2.156 83 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 83 L C 2.698 179.706 176.870 0.230 0.000 1.095 83 L CA 2.068 57.015 54.840 0.179 0.000 0.770 83 L CB -0.685 41.464 42.059 0.150 0.000 0.914 83 L HN 0.382 8.612 8.230 -0.000 0.000 0.439 84 S N -0.969 114.790 115.700 0.098 0.000 2.368 84 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 84 S C 1.676 176.286 174.600 0.017 0.000 1.029 84 S CA 1.418 59.649 58.200 0.051 0.000 0.988 84 S CB -0.196 63.001 63.200 -0.004 0.000 0.838 84 S HN 0.492 8.802 8.310 -0.000 0.000 0.462 85 D N 0.968 121.370 120.400 0.003 0.000 2.097 85 D HA -0.065 4.574 4.640 -0.002 0.000 0.197 85 D C 1.958 178.217 176.300 -0.068 0.000 0.984 85 D CA 0.852 54.824 54.000 -0.047 0.000 0.826 85 D CB -0.522 40.336 40.800 0.096 0.000 0.973 85 D HN 0.344 8.714 8.370 -0.000 0.000 0.460 86 L N 0.556 121.789 121.223 0.016 0.000 2.012 86 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 86 L C 2.096 178.897 176.870 -0.115 0.000 1.073 86 L CA 1.937 56.758 54.840 -0.032 0.000 0.748 86 L CB -0.477 41.566 42.059 -0.027 0.000 0.891 86 L HN 0.039 8.269 8.230 -0.000 0.000 0.431 87 H N -0.890 118.176 119.070 -0.007 0.000 2.357 87 H HA 0.032 4.587 4.556 -0.002 0.000 0.301 87 H C 2.169 177.382 175.328 -0.192 0.000 1.082 87 H CA 1.505 57.582 56.048 0.049 0.000 1.342 87 H CB -0.314 29.603 29.762 0.259 0.000 1.389 87 H HN 0.507 8.787 8.280 -0.000 0.000 0.511 88 A N 0.040 122.695 122.820 -0.276 0.000 1.898 88 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 88 A C 1.570 178.781 177.584 -0.621 0.000 1.181 88 A CA 1.815 53.391 52.037 -0.768 0.000 0.620 88 A CB -0.471 18.116 19.000 -0.689 0.000 0.819 88 A HN 0.580 8.730 8.150 -0.000 0.000 0.442 89 H N -2.301 116.663 119.070 -0.176 0.000 2.557 89 H HA 0.195 4.750 4.556 -0.002 0.000 0.281 89 H C 2.018 177.278 175.328 -0.113 0.000 0.990 89 H CA 0.993 56.964 56.048 -0.129 0.000 1.278 89 H CB 0.441 30.158 29.762 -0.075 0.000 1.451 89 H HN 0.425 8.705 8.280 -0.000 0.000 0.516 90 K N 0.905 121.292 120.400 -0.022 0.000 2.267 90 K HA 0.090 4.409 4.320 -0.002 0.000 0.213 90 K C 1.741 178.292 176.600 -0.080 0.000 1.060 90 K CA 0.180 56.440 56.287 -0.045 0.000 0.935 90 K CB 0.247 32.721 32.500 -0.043 0.000 1.096 90 K HN 0.081 8.331 8.250 -0.000 0.000 0.468 91 L N 1.056 122.206 121.223 -0.122 0.000 2.046 91 L HA -0.011 4.327 4.340 -0.002 0.000 0.208 91 L C 0.670 177.519 176.870 -0.035 0.000 1.077 91 L CA 0.956 55.728 54.840 -0.112 0.000 0.747 91 L CB -0.466 41.458 42.059 -0.225 0.000 0.896 91 L HN 0.290 8.520 8.230 -0.000 0.000 0.432 92 R N -0.314 120.140 120.500 -0.078 0.000 3.322 92 R HA -0.143 4.196 4.340 -0.002 0.000 0.253 92 R C -0.616 175.773 176.300 0.149 0.000 0.987 92 R CA -0.165 55.885 56.100 -0.083 0.000 0.666 92 R CB -1.942 28.310 30.300 -0.080 0.000 1.072 92 R HN 0.096 8.366 8.270 -0.000 0.000 0.447 93 V N 1.051 121.084 119.914 0.199 0.000 2.572 93 V HA -0.023 4.096 4.120 -0.002 0.000 0.291 93 V C 1.227 177.506 176.094 0.308 0.000 1.039 93 V CA -0.029 62.252 62.300 -0.031 0.000 1.055 93 V CB 1.088 32.742 31.823 -0.282 0.000 0.969 93 V HN 0.238 8.428 8.190 -0.000 0.000 0.482 94 D N 6.399 126.932 120.400 0.222 0.000 2.455 94 D HA 0.050 4.689 4.640 -0.002 0.000 0.241 94 D C -1.527 174.901 176.300 0.213 0.000 1.138 94 D CA -1.257 52.902 54.000 0.265 0.000 0.877 94 D CB 1.906 42.854 40.800 0.246 0.000 1.187 94 D HN 0.256 8.626 8.370 -0.000 0.000 0.451 95 P HA -0.196 4.224 4.420 -0.000 0.000 0.217 95 P C 1.536 178.921 177.300 0.142 0.000 1.151 95 P CA 1.147 64.269 63.100 0.037 0.000 0.849 95 P CB -0.003 31.592 31.700 -0.175 0.000 0.787 96 V N -2.582 117.379 119.914 0.079 0.000 2.720 96 V HA -0.239 3.880 4.120 -0.002 0.000 0.256 96 V C 1.527 177.628 176.094 0.012 0.000 1.082 96 V CA 2.120 64.441 62.300 0.036 0.000 1.101 96 V CB -1.927 29.907 31.823 0.019 0.000 0.693 96 V HN 0.036 8.226 8.190 -0.000 0.000 0.479 97 N N 0.317 119.023 118.700 0.011 0.000 2.381 97 N HA 0.047 4.786 4.740 -0.002 0.000 0.182 97 N C 1.361 176.743 175.510 -0.214 0.000 1.025 97 N CA 1.454 54.426 53.050 -0.130 0.000 0.888 97 N CB -0.437 37.925 38.487 -0.209 0.000 0.965 97 N HN 0.563 8.943 8.380 -0.000 0.000 0.438 98 F N 1.421 121.292 119.950 -0.132 0.000 2.146 98 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 98 F C 2.252 177.982 175.800 -0.117 0.000 1.096 98 F CA 1.014 58.934 58.000 -0.134 0.000 1.275 98 F CB -0.280 38.617 39.000 -0.172 0.000 1.008 98 F HN 0.059 8.359 8.300 -0.000 0.000 0.480 99 K N 0.827 121.253 120.400 0.043 0.000 2.147 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 99 K C 1.619 178.164 176.600 -0.091 0.000 1.049 99 K CA 1.611 57.886 56.287 -0.020 0.000 0.936 99 K CB -0.734 31.744 32.500 -0.036 0.000 0.722 99 K HN 0.307 8.557 8.250 -0.000 0.000 0.446 100 L N 0.155 121.252 121.223 -0.210 0.000 2.072 100 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 100 L C 2.462 179.240 176.870 -0.153 0.000 1.079 100 L CA 0.586 55.176 54.840 -0.417 0.000 0.752 100 L CB -0.526 41.159 42.059 -0.623 0.000 0.906 100 L HN 0.215 8.445 8.230 -0.000 0.000 0.436 101 L N -0.614 120.544 121.223 -0.109 0.000 2.072 101 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 101 L C 2.606 179.479 176.870 0.006 0.000 1.079 101 L CA 1.589 56.394 54.840 -0.058 0.000 0.752 101 L CB -0.441 41.552 42.059 -0.110 0.000 0.906 101 L HN 0.042 8.272 8.230 -0.000 0.000 0.436 102 S N -0.922 114.793 115.700 0.024 0.000 2.368 102 S HA -0.346 4.123 4.470 -0.002 0.000 0.226 102 S C 1.954 176.614 174.600 0.100 0.000 1.044 102 S CA 1.773 60.013 58.200 0.067 0.000 1.062 102 S CB -0.743 62.498 63.200 0.068 0.000 0.931 102 S HN 0.788 9.098 8.310 -0.000 0.000 0.440 103 H N 0.495 119.582 119.070 0.029 0.000 2.319 103 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 103 H C 2.108 177.484 175.328 0.081 0.000 1.092 103 H CA 1.980 58.069 56.048 0.068 0.000 1.302 103 H CB -0.737 29.065 29.762 0.067 0.000 1.373 103 H HN 0.405 8.685 8.280 -0.000 0.000 0.497 104 C N 0.047 119.338 119.300 -0.015 0.000 2.432 104 C HA -0.021 4.438 4.460 -0.002 0.000 0.282 104 C C 2.713 177.649 174.990 -0.089 0.000 1.388 104 C CA 0.338 59.313 59.018 -0.071 0.000 1.777 104 C CB -1.132 26.639 27.740 0.051 0.000 1.882 104 C HN 0.533 8.763 8.230 -0.000 0.000 0.520 105 L N 0.322 121.526 121.223 -0.032 0.000 2.072 105 L HA 0.019 4.358 4.340 -0.002 0.000 0.205 105 L C 2.344 179.203 176.870 -0.019 0.000 1.079 105 L CA 1.617 56.470 54.840 0.021 0.000 0.752 105 L CB -0.988 41.127 42.059 0.092 0.000 0.906 105 L HN 0.294 8.524 8.230 -0.000 0.000 0.436 106 L N -1.875 119.323 121.223 -0.042 0.000 2.046 106 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 106 L C 2.423 179.081 176.870 -0.354 0.000 1.077 106 L CA 0.819 55.603 54.840 -0.094 0.000 0.747 106 L CB -0.476 41.600 42.059 0.027 0.000 0.896 106 L HN 0.080 8.310 8.230 -0.000 0.000 0.432 107 V N -0.440 119.265 119.914 -0.349 0.000 2.295 107 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 107 V C 2.558 178.452 176.094 -0.332 0.000 1.049 107 V CA 2.358 64.440 62.300 -0.364 0.000 1.024 107 V CB -0.714 30.912 31.823 -0.327 0.000 0.648 107 V HN 0.493 8.683 8.190 -0.000 0.000 0.447 108 T N 0.550 114.961 114.554 -0.239 0.000 2.684 108 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 108 T C 1.893 176.439 174.700 -0.255 0.000 1.036 108 T CA 1.655 63.645 62.100 -0.183 0.000 1.148 108 T CB -0.331 68.474 68.868 -0.105 0.000 0.863 108 T HN 0.289 8.529 8.240 -0.000 0.000 0.436 109 L N 0.792 121.833 121.223 -0.304 0.000 2.017 109 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 109 L C 3.136 179.707 176.870 -0.498 0.000 1.073 109 L CA 1.281 55.930 54.840 -0.318 0.000 0.745 109 L CB -0.827 41.154 42.059 -0.130 0.000 0.894 109 L HN 0.255 8.485 8.230 -0.000 0.000 0.432 110 A N 0.256 122.525 122.820 -0.919 0.000 1.892 110 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 110 A C 2.468 179.758 177.584 -0.490 0.000 1.188 110 A CA 2.035 53.424 52.037 -1.081 0.000 0.631 110 A CB -0.784 17.503 19.000 -1.188 0.000 0.822 110 A HN 0.430 8.580 8.150 -0.000 0.000 0.447 111 A N -2.327 120.236 122.820 -0.429 0.000 2.121 111 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 111 A C 1.912 179.211 177.584 -0.475 0.000 1.154 111 A CA 1.421 53.220 52.037 -0.398 0.000 0.679 111 A CB -0.583 18.167 19.000 -0.417 0.000 0.795 111 A HN 0.710 8.860 8.150 -0.000 0.000 0.458 112 H N -1.720 117.124 119.070 -0.376 0.000 2.855 112 H HA 0.313 4.868 4.556 -0.002 0.000 0.259 112 H C -0.123 175.072 175.328 -0.222 0.000 0.972 112 H CA 0.331 56.162 56.048 -0.361 0.000 1.213 112 H CB 0.482 29.813 29.762 -0.719 0.000 1.451 112 H HN 0.320 8.600 8.280 -0.000 0.000 0.484 113 L N 3.176 124.357 121.223 -0.071 0.000 2.679 113 L HA 0.222 4.560 4.340 -0.002 0.000 0.238 113 L C -1.739 175.154 176.870 0.039 0.000 1.330 113 L CA -1.319 53.522 54.840 0.001 0.000 0.935 113 L CB 1.333 43.420 42.059 0.047 0.000 1.243 113 L HN -0.062 8.168 8.230 -0.000 0.000 0.484 114 P HA -0.208 4.212 4.420 -0.000 0.000 0.216 114 P C 1.434 178.775 177.300 0.068 0.000 1.150 114 P CA 1.510 64.630 63.100 0.033 0.000 0.837 114 P CB 0.549 32.243 31.700 -0.010 0.000 0.786 115 A N 0.876 123.723 122.820 0.046 0.000 1.929 115 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 115 A C 2.115 179.733 177.584 0.057 0.000 1.176 115 A CA 1.347 53.410 52.037 0.042 0.000 0.628 115 A CB -0.754 18.260 19.000 0.024 0.000 0.816 115 A HN 0.201 8.351 8.150 -0.000 0.000 0.444 116 E N -1.066 119.181 120.200 0.078 0.000 2.250 116 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 116 E C 0.281 176.952 176.600 0.119 0.000 0.986 116 E CA 0.011 56.461 56.400 0.083 0.000 0.849 116 E CB -0.487 29.263 29.700 0.083 0.000 0.797 116 E HN 0.512 8.872 8.360 -0.000 0.000 0.482 117 F N 4.437 124.388 119.950 0.001 0.000 2.626 117 F HA 0.015 4.542 4.527 -0.001 0.000 0.374 117 F C 0.624 176.443 175.800 0.031 0.000 1.184 117 F CA -0.156 57.846 58.000 0.004 0.000 1.339 117 F CB -0.568 38.410 39.000 -0.037 0.000 1.730 117 F HN -0.193 8.107 8.300 -0.000 0.000 0.650 118 T N 0.196 114.678 114.554 -0.121 0.000 2.816 118 T HA 0.272 4.620 4.350 -0.002 0.000 0.282 118 T C -1.524 173.058 174.700 -0.197 0.000 0.993 118 T CA -1.708 60.331 62.100 -0.102 0.000 0.994 118 T CB 1.422 70.260 68.868 -0.050 0.000 1.025 118 T HN 0.049 8.289 8.240 -0.000 0.000 0.529 119 P HA -0.076 4.344 4.420 -0.000 0.000 0.216 119 P C 1.654 178.878 177.300 -0.126 0.000 1.153 119 P CA 1.734 64.773 63.100 -0.103 0.000 0.858 119 P CB -0.328 31.336 31.700 -0.061 0.000 0.789 120 A N -0.841 121.922 122.820 -0.096 0.000 1.898 120 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 120 A C 2.365 179.900 177.584 -0.081 0.000 1.181 120 A CA 1.762 53.753 52.037 -0.076 0.000 0.620 120 A CB -1.630 17.340 19.000 -0.051 0.000 0.819 120 A HN 0.036 8.186 8.150 -0.000 0.000 0.442 121 V N -0.486 119.361 119.914 -0.112 0.000 2.358 121 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 121 V C 2.409 178.414 176.094 -0.148 0.000 1.047 121 V CA 2.236 64.471 62.300 -0.109 0.000 1.035 121 V CB -1.014 30.750 31.823 -0.097 0.000 0.658 121 V HN 0.860 9.050 8.190 -0.000 0.000 0.452 122 H N 0.248 119.012 119.070 -0.510 0.000 2.319 122 H HA -0.221 4.334 4.556 -0.001 0.000 0.297 122 H C 2.246 177.477 175.328 -0.162 0.000 1.097 122 H CA 1.612 57.302 56.048 -0.596 0.000 1.285 122 H CB 0.064 29.382 29.762 -0.740 0.000 1.368 122 H HN 0.418 8.698 8.280 -0.000 0.000 0.495 123 A N 0.078 122.870 122.820 -0.046 0.000 1.902 123 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 123 A C 2.609 180.213 177.584 0.032 0.000 1.181 123 A CA 1.810 53.816 52.037 -0.051 0.000 0.623 123 A CB -0.808 18.136 19.000 -0.092 0.000 0.818 123 A HN 0.504 8.654 8.150 -0.000 0.000 0.443 124 S N -0.233 115.485 115.700 0.030 0.000 2.356 124 S HA -0.066 4.403 4.470 -0.002 0.000 0.223 124 S C 1.840 176.519 174.600 0.130 0.000 1.032 124 S CA 1.345 59.579 58.200 0.056 0.000 1.005 124 S CB -0.421 62.790 63.200 0.018 0.000 0.867 124 S HN 0.497 8.807 8.310 -0.000 0.000 0.449 125 L N 0.971 122.289 121.223 0.158 0.000 2.083 125 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 125 L C 2.356 179.408 176.870 0.303 0.000 1.083 125 L CA 1.425 56.423 54.840 0.263 0.000 0.752 125 L CB -0.533 41.698 42.059 0.287 0.000 0.899 125 L HN 0.296 8.526 8.230 -0.000 0.000 0.433 126 D N 0.153 120.706 120.400 0.254 0.000 2.097 126 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 126 D C 2.168 178.556 176.300 0.147 0.000 0.984 126 D CA 1.329 55.458 54.000 0.215 0.000 0.826 126 D CB 0.187 41.119 40.800 0.221 0.000 0.973 126 D HN 0.061 8.431 8.370 -0.000 0.000 0.460 127 K N -0.838 119.639 120.400 0.129 0.000 2.097 127 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 127 K C 2.024 178.698 176.600 0.122 0.000 1.049 127 K CA 0.870 57.213 56.287 0.094 0.000 0.933 127 K CB -0.300 32.246 32.500 0.076 0.000 0.717 127 K HN 0.193 8.443 8.250 -0.000 0.000 0.442 128 F N 1.832 121.793 119.950 0.018 0.000 2.075 128 F HA -0.164 4.362 4.527 -0.003 0.000 0.297 128 F C 1.723 177.517 175.800 -0.010 0.000 1.113 128 F CA 1.379 59.378 58.000 -0.001 0.000 1.218 128 F CB -0.354 38.647 39.000 0.002 0.000 0.984 128 F HN -0.134 8.166 8.300 -0.000 0.000 0.472 129 L N 0.146 121.324 121.223 -0.075 0.000 2.079 129 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 129 L C 2.779 179.554 176.870 -0.158 0.000 1.081 129 L CA 1.131 55.865 54.840 -0.177 0.000 0.752 129 L CB -1.290 40.785 42.059 0.027 0.000 0.896 129 L HN 0.306 8.536 8.230 -0.000 0.000 0.433 130 A N -0.795 121.977 122.820 -0.079 0.000 1.933 130 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 130 A C 2.530 180.030 177.584 -0.140 0.000 1.175 130 A CA 2.048 54.038 52.037 -0.080 0.000 0.628 130 A CB -0.503 18.476 19.000 -0.034 0.000 0.814 130 A HN 0.353 8.503 8.150 -0.000 0.000 0.444 131 S N -0.587 115.013 115.700 -0.165 0.000 2.368 131 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 131 S C 1.935 176.382 174.600 -0.254 0.000 1.029 131 S CA 1.312 59.405 58.200 -0.180 0.000 0.988 131 S CB -0.397 62.716 63.200 -0.144 0.000 0.838 131 S HN 0.343 8.653 8.310 -0.000 0.000 0.462 132 V N 1.622 121.308 119.914 -0.379 0.000 2.287 132 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 132 V C 2.452 178.374 176.094 -0.287 0.000 1.053 132 V CA 1.982 64.057 62.300 -0.375 0.000 1.027 132 V CB -0.991 30.527 31.823 -0.508 0.000 0.646 132 V HN 0.417 8.607 8.190 -0.000 0.000 0.447 133 S N -0.310 115.233 115.700 -0.261 0.000 2.365 133 S HA -0.243 4.226 4.470 -0.002 0.000 0.225 133 S C 2.077 176.403 174.600 -0.457 0.000 1.039 133 S CA 2.138 60.147 58.200 -0.318 0.000 1.033 133 S CB -0.511 62.589 63.200 -0.166 0.000 0.887 133 S HN 0.705 9.015 8.310 -0.000 0.000 0.447 134 T N 1.864 116.227 114.554 -0.318 0.000 2.746 134 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 134 T C 1.910 176.447 174.700 -0.273 0.000 1.039 134 T CA 1.171 63.102 62.100 -0.281 0.000 1.142 134 T CB -0.378 68.379 68.868 -0.185 0.000 0.866 134 T HN 0.180 8.420 8.240 -0.000 0.000 0.444 135 V N 1.528 121.296 119.914 -0.243 0.000 2.270 135 V HA -0.080 4.039 4.120 -0.002 0.000 0.245 135 V C 2.444 178.410 176.094 -0.213 0.000 1.043 135 V CA 1.425 63.611 62.300 -0.190 0.000 1.014 135 V CB -0.612 31.119 31.823 -0.153 0.000 0.645 135 V HN 0.455 8.645 8.190 -0.000 0.000 0.447 136 L N -0.450 120.593 121.223 -0.300 0.000 2.353 136 L HA -0.129 4.210 4.340 -0.002 0.000 0.220 136 L C 2.111 178.772 176.870 -0.348 0.000 1.133 136 L CA 1.448 56.097 54.840 -0.317 0.000 0.798 136 L CB -0.537 41.276 42.059 -0.410 0.000 0.922 136 L HN 0.344 8.574 8.230 -0.000 0.000 0.445 137 T N -1.963 112.280 114.554 -0.518 0.000 3.044 137 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 137 T C 1.824 176.341 174.700 -0.305 0.000 1.019 137 T CA 0.678 62.367 62.100 -0.684 0.000 0.921 137 T CB 0.266 68.552 68.868 -0.970 0.000 1.053 137 T HN 0.439 8.679 8.240 -0.000 0.000 0.533 138 S N 1.597 117.192 115.700 -0.175 0.000 2.419 138 S HA -0.015 4.454 4.470 -0.002 0.000 0.233 138 S C 1.475 176.071 174.600 -0.007 0.000 1.016 138 S CA 0.797 58.942 58.200 -0.092 0.000 0.974 138 S CB -0.270 62.877 63.200 -0.088 0.000 0.786 138 S HN 0.395 8.705 8.310 -0.000 0.000 0.492 139 K N -0.412 120.016 120.400 0.046 0.000 2.440 139 K HA 0.296 4.615 4.320 -0.002 0.000 0.206 139 K C 0.345 176.997 176.600 0.087 0.000 1.025 139 K CA -0.258 56.058 56.287 0.049 0.000 1.135 139 K CB 0.017 32.506 32.500 -0.019 0.000 0.856 139 K HN 0.232 8.482 8.250 -0.000 0.000 0.502 140 Y N 1.901 122.149 120.300 -0.086 0.000 2.224 140 Y HA -0.161 4.388 4.550 -0.002 0.000 0.289 140 Y C 0.987 176.885 175.900 -0.004 0.000 1.146 140 Y CA 0.936 59.002 58.100 -0.056 0.000 1.182 140 Y CB 0.141 38.565 38.460 -0.060 0.000 0.983 140 Y HN 0.120 8.400 8.280 -0.000 0.000 0.524 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 8.270 8.270 -0.000 0.000 0.535