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 2hbd_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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 2.450 123.689 121.223 0.026 0.000 3.362 2 L HA -0.174 4.167 4.340 0.001 0.000 0.551 2 L C 1.109 177.988 176.870 0.015 0.000 1.003 2 L CA 1.303 56.161 54.840 0.031 0.000 1.186 2 L CB -0.451 41.639 42.059 0.051 0.000 1.013 2 L HN 1.009 9.239 8.230 -0.000 0.000 0.600 3 S N 3.239 118.945 115.700 0.009 0.000 2.608 3 S HA 0.335 4.806 4.470 0.001 0.000 0.261 3 S C -1.259 173.340 174.600 -0.002 0.000 1.314 3 S CA -0.943 57.259 58.200 0.002 0.000 0.992 3 S CB 1.241 64.441 63.200 0.000 0.000 0.935 3 S HN 0.417 8.727 8.310 -0.000 0.000 0.564 4 P HA -0.096 4.324 4.420 -0.000 0.000 0.216 4 P C 1.604 178.898 177.300 -0.010 0.000 1.153 4 P CA 2.074 65.169 63.100 -0.008 0.000 0.858 4 P CB -0.331 31.366 31.700 -0.007 0.000 0.789 5 A N -0.093 122.722 122.820 -0.008 0.000 1.877 5 A HA -0.228 4.093 4.320 0.001 0.000 0.216 5 A C 2.049 179.626 177.584 -0.010 0.000 1.186 5 A CA 2.058 54.089 52.037 -0.009 0.000 0.620 5 A CB -1.415 17.580 19.000 -0.008 0.000 0.822 5 A HN 0.109 8.259 8.150 -0.000 0.000 0.443 6 D N -0.055 120.341 120.400 -0.007 0.000 2.092 6 D HA -0.171 4.469 4.640 0.001 0.000 0.193 6 D C 1.872 178.154 176.300 -0.029 0.000 0.994 6 D CA 1.639 55.636 54.000 -0.007 0.000 0.828 6 D CB -0.377 40.429 40.800 0.010 0.000 0.963 6 D HN 0.475 8.845 8.370 -0.000 0.000 0.450 7 K N 0.035 120.414 120.400 -0.034 0.000 2.113 7 K HA -0.115 4.206 4.320 0.001 0.000 0.208 7 K C 2.215 178.775 176.600 -0.066 0.000 1.047 7 K CA 1.353 57.600 56.287 -0.065 0.000 0.928 7 K CB -0.137 32.335 32.500 -0.046 0.000 0.716 7 K HN 0.079 8.329 8.250 -0.000 0.000 0.446 8 T N 0.651 115.183 114.554 -0.037 0.000 2.777 8 T HA -0.087 4.264 4.350 0.001 0.000 0.266 8 T C 1.443 176.133 174.700 -0.018 0.000 1.040 8 T CA 1.441 63.526 62.100 -0.024 0.000 1.141 8 T CB -0.284 68.576 68.868 -0.013 0.000 0.868 8 T HN 0.340 8.580 8.240 -0.000 0.000 0.444 9 N N 0.363 119.054 118.700 -0.015 0.000 2.166 9 N HA -0.069 4.672 4.740 0.001 0.000 0.186 9 N C 1.768 177.283 175.510 0.007 0.000 1.019 9 N CA 0.735 53.787 53.050 0.004 0.000 0.856 9 N CB -0.089 38.402 38.487 0.007 0.000 0.993 9 N HN 0.124 8.504 8.380 -0.000 0.000 0.426 10 V N 1.422 121.306 119.914 -0.051 0.000 2.453 10 V HA -0.147 3.973 4.120 0.001 0.000 0.247 10 V C 1.902 177.955 176.094 -0.069 0.000 1.048 10 V CA 1.425 63.653 62.300 -0.120 0.000 1.049 10 V CB -0.313 31.285 31.823 -0.375 0.000 0.672 10 V HN 0.255 8.445 8.190 -0.000 0.000 0.457 11 K N 0.552 120.912 120.400 -0.066 0.000 2.147 11 K HA -0.108 4.213 4.320 0.001 0.000 0.205 11 K C 2.170 178.818 176.600 0.080 0.000 1.049 11 K CA 1.517 57.803 56.287 -0.002 0.000 0.936 11 K CB -0.271 32.215 32.500 -0.024 0.000 0.722 11 K HN 0.496 8.746 8.250 -0.000 0.000 0.446 12 A N 1.164 124.022 122.820 0.064 0.000 1.911 12 A HA 0.148 4.469 4.320 0.001 0.000 0.212 12 A C 2.325 179.970 177.584 0.103 0.000 1.189 12 A CA 1.020 53.098 52.037 0.069 0.000 0.639 12 A CB -0.364 18.663 19.000 0.045 0.000 0.839 12 A HN 0.250 8.400 8.150 -0.000 0.000 0.449 13 A N -1.166 121.735 122.820 0.135 0.000 1.898 13 A HA -0.152 4.169 4.320 0.001 0.000 0.216 13 A C 2.119 179.847 177.584 0.239 0.000 1.181 13 A CA 1.187 53.334 52.037 0.183 0.000 0.620 13 A CB -0.924 18.208 19.000 0.219 0.000 0.819 13 A HN 0.781 8.931 8.150 -0.000 0.000 0.442 14 W N 0.469 121.780 121.300 0.019 0.000 2.332 14 W HA -0.217 4.444 4.660 0.001 0.000 0.321 14 W C 2.347 178.885 176.519 0.031 0.000 1.219 14 W CA 1.631 58.990 57.345 0.024 0.000 1.277 14 W CB -0.675 28.765 29.460 -0.034 0.000 1.161 14 W HN 0.443 8.623 8.180 -0.000 0.000 0.476 15 G N 1.258 110.131 108.800 0.122 0.000 2.759 15 G HA2 -0.398 3.562 3.960 0.001 0.000 0.224 15 G HA3 -0.398 3.562 3.960 0.001 0.000 0.224 15 G C 1.437 176.323 174.900 -0.023 0.000 1.173 15 G CA 1.879 46.996 45.100 0.028 0.000 0.770 15 G HN 0.142 8.432 8.290 -0.000 0.000 0.626 16 K N 0.339 120.745 120.400 0.010 0.000 2.211 16 K HA 0.008 4.329 4.320 0.001 0.000 0.204 16 K C 2.559 179.154 176.600 -0.010 0.000 1.047 16 K CA 0.838 57.135 56.287 0.017 0.000 0.935 16 K CB -1.065 31.467 32.500 0.053 0.000 0.728 16 K HN 0.373 8.623 8.250 -0.000 0.000 0.452 17 V N 0.699 120.553 119.914 -0.100 0.000 2.427 17 V HA -0.128 3.993 4.120 0.001 0.000 0.248 17 V C 1.833 177.780 176.094 -0.245 0.000 1.051 17 V CA 1.411 63.604 62.300 -0.178 0.000 1.048 17 V CB -1.302 30.227 31.823 -0.490 0.000 0.666 17 V HN 0.536 8.726 8.190 -0.000 0.000 0.456 18 G N 0.615 109.259 108.800 -0.261 0.000 2.661 18 G HA2 -0.381 3.580 3.960 0.001 0.000 0.327 18 G HA3 -0.381 3.580 3.960 0.001 0.000 0.327 18 G C 1.178 175.924 174.900 -0.257 0.000 1.320 18 G CA 0.987 45.965 45.100 -0.204 0.000 0.997 18 G HN 1.081 9.371 8.290 -0.000 0.000 0.543 19 A N -1.373 121.302 122.820 -0.242 0.000 2.225 19 A HA 0.060 4.381 4.320 0.001 0.000 0.215 19 A C 1.797 179.137 177.584 -0.408 0.000 1.164 19 A CA 1.973 53.833 52.037 -0.295 0.000 0.710 19 A CB -0.504 18.321 19.000 -0.292 0.000 0.780 19 A HN 0.704 8.854 8.150 -0.000 0.000 0.473 20 H N -0.860 117.944 119.070 -0.442 0.000 2.547 20 H HA 0.215 4.771 4.556 0.001 0.000 0.266 20 H C 2.313 177.100 175.328 -0.902 0.000 0.988 20 H CA 0.621 56.239 56.048 -0.718 0.000 1.147 20 H CB -0.104 29.016 29.762 -1.069 0.000 1.365 20 H HN 0.572 8.852 8.280 -0.000 0.000 0.589 21 A N 1.138 123.646 122.820 -0.519 0.000 1.859 21 A HA -0.209 4.111 4.320 0.001 0.000 0.218 21 A C 2.814 180.290 177.584 -0.180 0.000 1.209 21 A CA 1.971 53.770 52.037 -0.396 0.000 0.639 21 A CB -1.330 17.498 19.000 -0.287 0.000 0.835 21 A HN 0.460 8.610 8.150 -0.000 0.000 0.450 22 G N -0.688 108.037 108.800 -0.126 0.000 2.505 22 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 22 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 22 G C 1.411 176.284 174.900 -0.045 0.000 1.145 22 G CA 1.143 46.212 45.100 -0.053 0.000 0.761 22 G HN 0.708 8.998 8.290 -0.000 0.000 0.571 23 E N -0.626 119.507 120.200 -0.112 0.000 2.110 23 E HA -0.123 4.228 4.350 0.001 0.000 0.193 23 E C 2.255 178.891 176.600 0.061 0.000 0.988 23 E CA 0.828 57.204 56.400 -0.040 0.000 0.804 23 E CB -0.167 29.499 29.700 -0.056 0.000 0.745 23 E HN 0.514 8.874 8.360 -0.000 0.000 0.458 24 Y N 0.399 120.627 120.300 -0.120 0.000 2.243 24 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 24 Y C 2.613 178.473 175.900 -0.066 0.000 1.124 24 Y CA 0.858 58.854 58.100 -0.174 0.000 1.159 24 Y CB -1.114 37.211 38.460 -0.225 0.000 1.008 24 Y HN 0.045 8.325 8.280 -0.000 0.000 0.527 25 G N -0.200 108.689 108.800 0.148 0.000 2.475 25 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 25 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 25 G C 1.912 176.860 174.900 0.080 0.000 1.125 25 G CA 1.197 46.365 45.100 0.114 0.000 0.755 25 G HN 0.443 8.733 8.290 -0.000 0.000 0.565 26 A N 0.380 123.250 122.820 0.083 0.000 1.929 26 A HA 0.072 4.393 4.320 0.001 0.000 0.216 26 A C 2.134 179.762 177.584 0.072 0.000 1.176 26 A CA 1.834 53.924 52.037 0.088 0.000 0.628 26 A CB -0.321 18.732 19.000 0.088 0.000 0.816 26 A HN 0.472 8.622 8.150 -0.000 0.000 0.444 27 E N -0.083 120.156 120.200 0.066 0.000 2.107 27 E HA -0.049 4.302 4.350 0.001 0.000 0.191 27 E C 2.101 178.699 176.600 -0.004 0.000 0.982 27 E CA 0.821 57.250 56.400 0.047 0.000 0.809 27 E CB -0.204 29.523 29.700 0.044 0.000 0.756 27 E HN 0.516 8.876 8.360 -0.000 0.000 0.459 28 A N 1.190 124.001 122.820 -0.015 0.000 1.877 28 A HA -0.142 4.179 4.320 0.001 0.000 0.216 28 A C 2.190 179.698 177.584 -0.128 0.000 1.186 28 A CA 1.026 53.030 52.037 -0.056 0.000 0.620 28 A CB -0.653 18.336 19.000 -0.019 0.000 0.822 28 A HN 0.302 8.452 8.150 -0.000 0.000 0.443 29 L N -0.774 120.357 121.223 -0.154 0.000 2.046 29 L HA -0.212 4.128 4.340 0.001 0.000 0.208 29 L C 2.706 179.302 176.870 -0.457 0.000 1.077 29 L CA 1.895 56.500 54.840 -0.391 0.000 0.747 29 L CB -0.479 41.446 42.059 -0.223 0.000 0.896 29 L HN 0.684 8.914 8.230 -0.000 0.000 0.432 30 E N 0.497 120.637 120.200 -0.099 0.000 2.077 30 E HA -0.241 4.110 4.350 0.001 0.000 0.193 30 E C 2.295 178.887 176.600 -0.013 0.000 0.989 30 E CA 1.090 57.516 56.400 0.043 0.000 0.800 30 E CB 0.043 29.811 29.700 0.113 0.000 0.746 30 E HN 0.352 8.712 8.360 -0.000 0.000 0.452 31 R N 0.003 120.465 120.500 -0.064 0.000 2.105 31 R HA -0.150 4.191 4.340 0.001 0.000 0.239 31 R C 2.538 178.798 176.300 -0.067 0.000 1.135 31 R CA 1.799 57.856 56.100 -0.072 0.000 0.967 31 R CB -0.431 29.821 30.300 -0.080 0.000 0.861 31 R HN 0.390 8.660 8.270 -0.000 0.000 0.442 32 M N -0.046 119.487 119.600 -0.112 0.000 2.193 32 M HA -0.079 4.402 4.480 0.001 0.000 0.265 32 M C 1.315 177.640 176.300 0.041 0.000 1.071 32 M CA 1.575 56.864 55.300 -0.017 0.000 1.140 32 M CB 0.094 32.562 32.600 -0.220 0.000 1.369 32 M HN -0.015 8.275 8.290 -0.000 0.000 0.423 33 F N 0.454 120.407 119.950 0.005 0.000 2.186 33 F HA -0.148 4.380 4.527 0.001 0.000 0.299 33 F C 1.965 177.754 175.800 -0.018 0.000 1.090 33 F CA 0.956 58.948 58.000 -0.014 0.000 1.307 33 F CB -1.069 37.898 39.000 -0.056 0.000 1.019 33 F HN 0.129 8.429 8.300 -0.000 0.000 0.489 34 L N -0.790 120.507 121.223 0.123 0.000 2.044 34 L HA -0.107 4.234 4.340 0.001 0.000 0.205 34 L C 2.408 179.225 176.870 -0.088 0.000 1.075 34 L CA 1.624 56.473 54.840 0.016 0.000 0.747 34 L CB -1.153 40.892 42.059 -0.023 0.000 0.903 34 L HN -0.051 8.179 8.230 -0.000 0.000 0.435 35 S N -1.460 114.104 115.700 -0.226 0.000 2.425 35 S HA 0.089 4.559 4.470 0.001 0.000 0.225 35 S C 0.158 174.310 174.600 -0.746 0.000 1.024 35 S CA 0.447 58.294 58.200 -0.587 0.000 0.951 35 S CB -0.064 62.566 63.200 -0.950 0.000 0.796 35 S HN 0.165 8.475 8.310 -0.000 0.000 0.498 36 F N 1.596 121.582 119.950 0.059 0.000 2.550 36 F HA 0.384 4.912 4.527 0.001 0.000 0.348 36 F C -2.115 173.745 175.800 0.100 0.000 1.219 36 F CA -2.626 55.413 58.000 0.065 0.000 1.203 36 F CB 1.279 40.308 39.000 0.049 0.000 1.436 36 F HN -0.049 8.251 8.300 -0.000 0.000 0.541 37 P HA -0.113 4.307 4.420 -0.000 0.000 0.226 37 P C 1.793 179.194 177.300 0.169 0.000 1.153 37 P CA 1.065 64.258 63.100 0.156 0.000 0.777 37 P CB 0.327 32.079 31.700 0.087 0.000 0.794 38 T N 0.297 114.964 114.554 0.188 0.000 2.803 38 T HA -0.120 4.231 4.350 0.001 0.000 0.269 38 T C 1.740 176.581 174.700 0.235 0.000 1.052 38 T CA 2.330 64.538 62.100 0.179 0.000 1.136 38 T CB -0.851 68.114 68.868 0.162 0.000 0.864 38 T HN 0.313 8.553 8.240 -0.000 0.000 0.467 39 T N -0.638 114.085 114.554 0.283 0.000 3.035 39 T HA 0.059 4.410 4.350 0.001 0.000 0.268 39 T C 1.765 176.738 174.700 0.455 0.000 1.109 39 T CA 0.649 62.962 62.100 0.355 0.000 1.119 39 T CB -0.230 68.810 68.868 0.286 0.000 0.900 39 T HN 0.399 8.639 8.240 -0.000 0.000 0.503 40 K N 0.661 121.240 120.400 0.299 0.000 2.362 40 K HA -0.007 4.313 4.320 0.001 0.000 0.200 40 K C 2.259 178.942 176.600 0.138 0.000 1.046 40 K CA 0.989 57.341 56.287 0.107 0.000 0.952 40 K CB -0.431 32.069 32.500 0.001 0.000 0.753 40 K HN 0.311 8.561 8.250 -0.000 0.000 0.466 41 T N 0.373 115.037 114.554 0.183 0.000 2.822 41 T HA -0.154 4.196 4.350 0.001 0.000 0.270 41 T C 0.900 175.594 174.700 -0.009 0.000 1.064 41 T CA 1.297 63.432 62.100 0.059 0.000 1.131 41 T CB -0.156 68.720 68.868 0.013 0.000 0.858 41 T HN 0.249 8.489 8.240 -0.000 0.000 0.483 42 Y N -1.081 119.276 120.300 0.095 0.000 2.457 42 Y HA 0.338 4.889 4.550 0.001 0.000 0.263 42 Y C 0.186 175.846 175.900 -0.401 0.000 1.164 42 Y CA -0.347 57.689 58.100 -0.107 0.000 1.274 42 Y CB 0.442 38.834 38.460 -0.112 0.000 1.097 42 Y HN 0.146 8.426 8.280 -0.000 0.000 0.523 43 F N -1.212 118.682 119.950 -0.093 0.000 2.619 43 F HA 0.339 4.867 4.527 0.001 0.000 0.382 43 F C -2.055 173.577 175.800 -0.279 0.000 1.466 43 F CA -2.045 55.716 58.000 -0.398 0.000 1.137 43 F CB 0.561 39.057 39.000 -0.840 0.000 1.205 43 F HN -0.099 8.201 8.300 -0.000 0.000 0.525 44 P HA -0.186 4.234 4.420 -0.000 0.000 0.220 44 P C 1.544 178.918 177.300 0.123 0.000 1.148 44 P CA 1.517 64.657 63.100 0.066 0.000 0.803 44 P CB -0.190 31.548 31.700 0.063 0.000 0.782 45 H N -2.839 116.294 119.070 0.105 0.000 2.556 45 H HA 0.114 4.670 4.556 0.001 0.000 0.268 45 H C 0.094 175.608 175.328 0.311 0.000 0.996 45 H CA -0.020 56.131 56.048 0.171 0.000 1.157 45 H CB -0.709 29.150 29.762 0.161 0.000 1.355 45 H HN 0.063 8.343 8.280 -0.000 0.000 0.597 46 F N 2.016 121.791 119.950 -0.293 0.000 2.432 46 F HA 0.228 4.756 4.527 0.001 0.000 0.329 46 F C 0.154 175.868 175.800 -0.143 0.000 1.076 46 F CA -1.636 56.216 58.000 -0.246 0.000 1.018 46 F CB 1.534 40.366 39.000 -0.280 0.000 1.201 46 F HN 0.019 8.319 8.300 -0.000 0.000 0.489 47 D N 2.191 122.633 120.400 0.070 0.000 2.347 47 D HA 0.201 4.842 4.640 0.001 0.000 0.235 47 D C 0.242 176.558 176.300 0.028 0.000 1.149 47 D CA -0.127 53.887 54.000 0.023 0.000 0.850 47 D CB 0.593 41.389 40.800 -0.006 0.000 1.061 47 D HN 0.208 8.578 8.370 -0.000 0.000 0.487 48 L N 2.877 124.087 121.223 -0.022 0.000 2.627 48 L HA 0.127 4.468 4.340 0.001 0.000 0.233 48 L C 0.835 177.721 176.870 0.027 0.000 1.144 48 L CA 0.266 55.068 54.840 -0.064 0.000 0.892 48 L CB -1.698 40.205 42.059 -0.259 0.000 1.039 48 L HN 0.445 8.675 8.230 -0.000 0.000 0.442 49 S N -2.069 113.653 115.700 0.036 0.000 2.598 49 S HA -0.057 4.413 4.470 0.001 0.000 0.256 49 S C 1.396 176.064 174.600 0.114 0.000 1.350 49 S CA 0.146 58.387 58.200 0.069 0.000 0.984 49 S CB 0.514 63.740 63.200 0.043 0.000 0.930 49 S HN 0.458 8.768 8.310 -0.000 0.000 0.577 50 H N 0.970 120.058 119.070 0.031 0.000 2.261 50 H HA 0.076 4.633 4.556 0.001 0.000 0.301 50 H C 1.880 177.232 175.328 0.040 0.000 1.067 50 H CA 1.911 57.982 56.048 0.039 0.000 1.297 50 H CB -1.088 28.690 29.762 0.027 0.000 1.377 50 H HN 0.712 8.992 8.280 -0.000 0.000 0.492 51 G N 0.601 109.138 108.800 -0.439 0.000 3.340 51 G HA2 0.015 3.976 3.960 0.001 0.000 0.240 51 G HA3 0.015 3.976 3.960 0.001 0.000 0.240 51 G C 0.001 174.828 174.900 -0.122 0.000 1.327 51 G CA 0.358 45.249 45.100 -0.348 0.000 1.170 51 G HN 0.573 8.863 8.290 -0.000 0.000 0.520 52 S N 0.171 115.845 115.700 -0.043 0.000 2.498 52 S HA 0.377 4.848 4.470 0.001 0.000 0.281 52 S C 1.733 176.318 174.600 -0.024 0.000 1.265 52 S CA 0.159 58.347 58.200 -0.020 0.000 1.071 52 S CB 1.034 64.244 63.200 0.016 0.000 0.894 52 S HN 0.478 8.788 8.310 -0.000 0.000 0.491 53 A N 4.565 127.357 122.820 -0.047 0.000 2.121 53 A HA -0.038 4.283 4.320 0.001 0.000 0.218 53 A C 2.052 179.586 177.584 -0.083 0.000 1.154 53 A CA 1.304 53.312 52.037 -0.048 0.000 0.679 53 A CB -0.517 18.453 19.000 -0.049 0.000 0.795 53 A HN 0.879 9.029 8.150 -0.000 0.000 0.458 54 Q N -0.556 119.145 119.800 -0.164 0.000 2.050 54 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 54 Q C 2.068 177.988 176.000 -0.133 0.000 0.980 54 Q CA 1.923 57.496 55.803 -0.384 0.000 0.840 54 Q CB -0.435 27.800 28.738 -0.838 0.000 0.898 54 Q HN 0.454 8.724 8.270 -0.000 0.000 0.424 55 V N 0.371 120.339 119.914 0.090 0.000 2.427 55 V HA -0.236 3.885 4.120 0.001 0.000 0.248 55 V C 1.941 178.166 176.094 0.218 0.000 1.051 55 V CA 1.649 64.124 62.300 0.290 0.000 1.048 55 V CB -0.370 31.626 31.823 0.288 0.000 0.666 55 V HN 0.206 8.396 8.190 -0.000 0.000 0.456 56 K N 0.892 121.362 120.400 0.116 0.000 2.057 56 K HA -0.068 4.253 4.320 0.001 0.000 0.207 56 K C 2.179 178.836 176.600 0.095 0.000 1.049 56 K CA 1.475 57.814 56.287 0.086 0.000 0.931 56 K CB -1.026 31.496 32.500 0.036 0.000 0.714 56 K HN 0.479 8.729 8.250 -0.000 0.000 0.440 57 G N -0.924 107.928 108.800 0.087 0.000 2.418 57 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 57 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 57 G C 1.364 176.365 174.900 0.169 0.000 1.158 57 G CA 1.110 46.267 45.100 0.094 0.000 0.771 57 G HN 0.349 8.639 8.290 -0.000 0.000 0.545 58 H N 0.525 119.698 119.070 0.171 0.000 2.389 58 H HA 0.050 4.607 4.556 0.001 0.000 0.299 58 H C 2.762 178.205 175.328 0.193 0.000 1.081 58 H CA 1.483 57.688 56.048 0.262 0.000 1.345 58 H CB -0.453 29.590 29.762 0.467 0.000 1.393 58 H HN 0.259 8.539 8.280 -0.000 0.000 0.520 59 G N 0.358 109.278 108.800 0.201 0.000 2.505 59 G HA2 -0.364 3.597 3.960 0.001 0.000 0.220 59 G HA3 -0.364 3.597 3.960 0.001 0.000 0.220 59 G C 1.738 176.677 174.900 0.066 0.000 1.145 59 G CA 1.231 46.399 45.100 0.113 0.000 0.761 59 G HN 0.314 8.604 8.290 -0.000 0.000 0.571 60 K N 0.430 120.862 120.400 0.053 0.000 2.063 60 K HA -0.003 4.317 4.320 0.001 0.000 0.208 60 K C 2.598 179.213 176.600 0.025 0.000 1.048 60 K CA 1.207 57.514 56.287 0.034 0.000 0.928 60 K CB -0.092 32.424 32.500 0.027 0.000 0.713 60 K HN 0.219 8.469 8.250 -0.000 0.000 0.442 61 K N -0.026 120.361 120.400 -0.022 0.000 2.097 61 K HA -0.104 4.217 4.320 0.001 0.000 0.206 61 K C 1.963 178.545 176.600 -0.031 0.000 1.049 61 K CA 1.377 57.628 56.287 -0.060 0.000 0.933 61 K CB -0.128 32.253 32.500 -0.198 0.000 0.717 61 K HN -0.012 8.238 8.250 -0.000 0.000 0.442 62 V N 1.210 121.102 119.914 -0.036 0.000 2.453 62 V HA -0.163 3.957 4.120 0.001 0.000 0.247 62 V C 2.326 178.489 176.094 0.115 0.000 1.048 62 V CA 1.799 64.121 62.300 0.036 0.000 1.049 62 V CB -0.465 31.393 31.823 0.058 0.000 0.672 62 V HN 0.305 8.495 8.190 -0.000 0.000 0.457 63 A N -0.246 122.658 122.820 0.140 0.000 1.969 63 A HA -0.196 4.124 4.320 0.001 0.000 0.218 63 A C 1.924 179.661 177.584 0.255 0.000 1.169 63 A CA 1.782 53.967 52.037 0.247 0.000 0.635 63 A CB -0.435 18.664 19.000 0.165 0.000 0.810 63 A HN 0.515 8.665 8.150 -0.000 0.000 0.445 64 D N -0.115 120.376 120.400 0.152 0.000 2.234 64 D HA 0.088 4.729 4.640 0.001 0.000 0.205 64 D C 2.133 178.515 176.300 0.137 0.000 0.962 64 D CA 1.166 55.252 54.000 0.143 0.000 0.855 64 D CB -0.222 40.632 40.800 0.090 0.000 0.951 64 D HN 0.412 8.782 8.370 -0.000 0.000 0.500 65 A N 0.578 123.465 122.820 0.111 0.000 1.897 65 A HA -0.061 4.259 4.320 0.001 0.000 0.215 65 A C 2.299 179.934 177.584 0.084 0.000 1.181 65 A CA 0.678 52.766 52.037 0.085 0.000 0.620 65 A CB -0.611 18.427 19.000 0.063 0.000 0.821 65 A HN 0.176 8.326 8.150 -0.000 0.000 0.443 66 L N -0.664 120.621 121.223 0.103 0.000 2.056 66 L HA -0.144 4.197 4.340 0.001 0.000 0.207 66 L C 2.685 179.562 176.870 0.012 0.000 1.078 66 L CA 1.748 56.611 54.840 0.038 0.000 0.749 66 L CB -0.964 41.109 42.059 0.023 0.000 0.901 66 L HN 0.326 8.556 8.230 -0.000 0.000 0.433 67 T N -0.897 113.784 114.554 0.213 0.000 2.881 67 T HA -0.190 4.160 4.350 0.001 0.000 0.270 67 T C 1.696 176.490 174.700 0.157 0.000 1.068 67 T CA 1.367 63.640 62.100 0.288 0.000 1.131 67 T CB -0.388 68.750 68.868 0.450 0.000 0.871 67 T HN 0.397 8.637 8.240 -0.000 0.000 0.479 68 N N 0.834 119.628 118.700 0.156 0.000 2.142 68 N HA -0.106 4.635 4.740 0.001 0.000 0.186 68 N C 2.168 177.803 175.510 0.209 0.000 1.023 68 N CA 1.122 54.285 53.050 0.189 0.000 0.852 68 N CB -0.141 38.429 38.487 0.138 0.000 0.998 68 N HN 0.386 8.766 8.380 -0.000 0.000 0.424 69 A N 0.887 123.793 122.820 0.142 0.000 1.898 69 A HA -0.050 4.270 4.320 0.001 0.000 0.216 69 A C 2.430 180.108 177.584 0.157 0.000 1.181 69 A CA 1.068 53.209 52.037 0.174 0.000 0.620 69 A CB -0.806 18.294 19.000 0.167 0.000 0.819 69 A HN 0.198 8.348 8.150 -0.000 0.000 0.442 70 V N -0.093 119.822 119.914 0.001 0.000 2.287 70 V HA -0.282 3.839 4.120 0.001 0.000 0.248 70 V C 3.014 179.027 176.094 -0.135 0.000 1.053 70 V CA 2.065 64.208 62.300 -0.262 0.000 1.027 70 V CB -1.099 30.434 31.823 -0.483 0.000 0.646 70 V HN 0.614 8.804 8.190 -0.000 0.000 0.447 71 A N -1.318 121.455 122.820 -0.078 0.000 2.067 71 A HA -0.150 4.171 4.320 0.001 0.000 0.219 71 A C 1.433 178.764 177.584 -0.421 0.000 1.158 71 A CA 1.390 53.313 52.037 -0.189 0.000 0.661 71 A CB -0.499 18.421 19.000 -0.133 0.000 0.801 71 A HN 0.758 8.908 8.150 -0.000 0.000 0.452 72 H N -2.185 116.892 119.070 0.011 0.000 2.587 72 H HA 0.304 4.860 4.556 0.001 0.000 0.245 72 H C 0.979 176.321 175.328 0.022 0.000 1.238 72 H CA 0.006 56.063 56.048 0.016 0.000 0.963 72 H CB 0.674 30.448 29.762 0.019 0.000 1.904 72 H HN 0.109 8.389 8.280 -0.000 0.000 0.584 73 V N 0.021 119.962 119.914 0.045 0.000 2.594 73 V HA -0.188 3.933 4.120 0.001 0.000 0.253 73 V C 1.335 177.467 176.094 0.062 0.000 1.069 73 V CA 2.004 64.343 62.300 0.065 0.000 1.082 73 V CB 0.087 31.903 31.823 -0.012 0.000 0.680 73 V HN 0.579 8.769 8.190 -0.000 0.000 0.469 74 D N -0.532 119.894 120.400 0.044 0.000 2.340 74 D HA 0.034 4.674 4.640 0.001 0.000 0.220 74 D C 0.431 176.759 176.300 0.048 0.000 1.039 74 D CA 0.674 54.696 54.000 0.037 0.000 0.866 74 D CB 0.336 41.149 40.800 0.023 0.000 0.913 74 D HN 0.589 8.959 8.370 -0.000 0.000 0.523 75 D N -0.592 119.851 120.400 0.072 0.000 3.118 75 D HA 0.118 4.758 4.640 0.001 0.000 0.352 75 D C 1.392 177.729 176.300 0.062 0.000 1.498 75 D CA -0.068 53.971 54.000 0.065 0.000 0.759 75 D CB 0.049 40.898 40.800 0.082 0.000 1.251 75 D HN -0.164 8.206 8.370 -0.000 0.000 0.504 76 M N 0.090 119.723 119.600 0.055 0.000 2.086 76 M HA -0.000 4.481 4.480 0.001 0.000 0.261 76 M C -0.845 175.452 176.300 -0.005 0.000 1.067 76 M CA 1.724 57.045 55.300 0.035 0.000 1.116 76 M CB -0.961 31.652 32.600 0.021 0.000 1.348 76 M HN 0.093 8.383 8.290 -0.000 0.000 0.407 77 P HA -0.216 4.204 4.420 -0.000 0.000 0.216 77 P C 1.000 178.283 177.300 -0.027 0.000 1.154 77 P CA 1.392 64.474 63.100 -0.029 0.000 0.865 77 P CB -0.345 31.341 31.700 -0.024 0.000 0.789 78 N N -0.539 118.148 118.700 -0.022 0.000 2.207 78 N HA -0.086 4.654 4.740 0.001 0.000 0.182 78 N C 1.631 177.108 175.510 -0.055 0.000 1.020 78 N CA 1.319 54.349 53.050 -0.033 0.000 0.858 78 N CB -0.408 38.062 38.487 -0.028 0.000 0.991 78 N HN -0.051 8.329 8.380 -0.000 0.000 0.427 79 A N 1.038 123.821 122.820 -0.061 0.000 1.940 79 A HA -0.041 4.279 4.320 0.001 0.000 0.219 79 A C 1.850 179.401 177.584 -0.056 0.000 1.176 79 A CA 1.064 53.041 52.037 -0.100 0.000 0.631 79 A CB -0.406 18.560 19.000 -0.058 0.000 0.814 79 A HN 0.361 8.511 8.150 -0.000 0.000 0.446 80 L N 0.264 121.467 121.223 -0.034 0.000 2.965 80 L HA 0.113 4.454 4.340 0.001 0.000 0.254 80 L C 1.976 178.832 176.870 -0.022 0.000 1.220 80 L CA 0.456 55.282 54.840 -0.023 0.000 1.023 80 L CB 0.210 42.248 42.059 -0.034 0.000 1.355 80 L HN 0.417 8.647 8.230 -0.000 0.000 0.545 81 S N 0.658 116.342 115.700 -0.027 0.000 2.359 81 S HA -0.250 4.221 4.470 0.001 0.000 0.224 81 S C 2.198 176.791 174.600 -0.012 0.000 1.035 81 S CA 1.164 59.350 58.200 -0.023 0.000 1.018 81 S CB -0.288 62.897 63.200 -0.025 0.000 0.876 81 S HN 0.412 8.722 8.310 -0.000 0.000 0.448 82 A N 1.988 124.803 122.820 -0.008 0.000 1.902 82 A HA 0.144 4.465 4.320 0.001 0.000 0.217 82 A C 2.389 179.986 177.584 0.023 0.000 1.181 82 A CA 1.405 53.441 52.037 -0.002 0.000 0.623 82 A CB -0.906 18.093 19.000 -0.001 0.000 0.818 82 A HN 0.527 8.677 8.150 -0.000 0.000 0.443 83 L N -0.109 121.148 121.223 0.056 0.000 2.046 83 L HA -0.197 4.144 4.340 0.001 0.000 0.208 83 L C 2.912 179.899 176.870 0.196 0.000 1.077 83 L CA 1.562 56.493 54.840 0.151 0.000 0.747 83 L CB -0.524 41.624 42.059 0.148 0.000 0.896 83 L HN 0.415 8.645 8.230 -0.000 0.000 0.432 84 S N -0.119 115.625 115.700 0.073 0.000 2.369 84 S HA -0.254 4.217 4.470 0.001 0.000 0.225 84 S C 1.523 176.141 174.600 0.029 0.000 1.043 84 S CA 1.738 59.951 58.200 0.021 0.000 1.074 84 S CB -0.510 62.663 63.200 -0.045 0.000 0.962 84 S HN 0.470 8.780 8.310 -0.000 0.000 0.433 85 D N 1.381 121.784 120.400 0.005 0.000 2.106 85 D HA -0.113 4.528 4.640 0.001 0.000 0.191 85 D C 1.976 178.239 176.300 -0.061 0.000 0.997 85 D CA 0.865 54.846 54.000 -0.032 0.000 0.834 85 D CB -0.493 40.260 40.800 -0.077 0.000 0.956 85 D HN 0.209 8.579 8.370 -0.000 0.000 0.448 86 L N 0.232 121.425 121.223 -0.051 0.000 2.013 86 L HA -0.259 4.082 4.340 0.001 0.000 0.212 86 L C 2.268 179.072 176.870 -0.111 0.000 1.073 86 L CA 1.847 56.627 54.840 -0.101 0.000 0.753 86 L CB -0.268 41.727 42.059 -0.106 0.000 0.890 86 L HN 0.138 8.368 8.230 -0.000 0.000 0.432 87 H N -1.404 117.696 119.070 0.050 0.000 2.370 87 H HA 0.077 4.634 4.556 0.001 0.000 0.304 87 H C 2.095 177.487 175.328 0.108 0.000 1.055 87 H CA 1.242 57.363 56.048 0.122 0.000 1.373 87 H CB 0.025 29.914 29.762 0.212 0.000 1.423 87 H HN 0.398 8.678 8.280 -0.000 0.000 0.533 88 A N -0.846 122.019 122.820 0.075 0.000 2.016 88 A HA -0.114 4.207 4.320 0.001 0.000 0.217 88 A C 1.799 179.326 177.584 -0.095 0.000 1.162 88 A CA 1.729 53.621 52.037 -0.242 0.000 0.662 88 A CB -0.325 18.385 19.000 -0.484 0.000 0.812 88 A HN 0.663 8.813 8.150 -0.000 0.000 0.450 89 H N -2.707 116.320 119.070 -0.072 0.000 2.926 89 H HA 0.271 4.828 4.556 0.001 0.000 0.249 89 H C 1.806 177.143 175.328 0.016 0.000 0.963 89 H CA 0.479 56.510 56.048 -0.029 0.000 1.158 89 H CB 0.312 30.040 29.762 -0.056 0.000 1.445 89 H HN 0.289 8.569 8.280 -0.000 0.000 0.452 90 K N 0.641 121.082 120.400 0.068 0.000 2.370 90 K HA 0.107 4.428 4.320 0.001 0.000 0.194 90 K C 0.839 177.458 176.600 0.032 0.000 1.070 90 K CA 0.156 56.448 56.287 0.009 0.000 0.998 90 K CB 0.800 33.236 32.500 -0.106 0.000 0.911 90 K HN 0.292 8.542 8.250 -0.000 0.000 0.533 91 L N 1.462 122.716 121.223 0.051 0.000 2.664 91 L HA 0.238 4.579 4.340 0.001 0.000 0.233 91 L C -0.240 176.761 176.870 0.219 0.000 1.113 91 L CA -0.210 54.681 54.840 0.084 0.000 0.896 91 L CB 0.323 42.388 42.059 0.009 0.000 1.163 91 L HN 0.049 8.279 8.230 -0.000 0.000 0.497 92 R N 0.054 120.704 120.500 0.250 0.000 2.884 92 R HA -0.152 4.189 4.340 0.001 0.000 0.251 92 R C -0.618 175.942 176.300 0.433 0.000 0.870 92 R CA -0.082 56.233 56.100 0.360 0.000 0.647 92 R CB -2.459 28.001 30.300 0.268 0.000 1.415 92 R HN 0.051 8.321 8.270 -0.000 0.000 0.513 93 V N 2.757 122.926 119.914 0.424 0.000 2.389 93 V HA 0.002 4.123 4.120 0.001 0.000 0.264 93 V C 1.049 177.334 176.094 0.319 0.000 1.049 93 V CA -0.295 62.160 62.300 0.257 0.000 0.932 93 V CB 1.236 33.112 31.823 0.088 0.000 1.011 93 V HN 0.400 8.590 8.190 -0.000 0.000 0.475 94 D N 7.968 128.520 120.400 0.255 0.000 2.648 94 D HA -0.040 4.600 4.640 0.001 0.000 0.229 94 D C -1.419 175.005 176.300 0.207 0.000 1.119 94 D CA -1.012 53.099 54.000 0.185 0.000 0.850 94 D CB 1.645 42.545 40.800 0.165 0.000 1.169 94 D HN 0.242 8.612 8.370 -0.000 0.000 0.489 95 P HA -0.143 4.277 4.420 -0.000 0.000 0.215 95 P C 1.746 179.197 177.300 0.251 0.000 1.153 95 P CA 0.404 63.708 63.100 0.340 0.000 0.853 95 P CB 0.189 31.991 31.700 0.170 0.000 0.788 96 V N 0.121 120.095 119.914 0.101 0.000 2.363 96 V HA -0.334 3.787 4.120 0.001 0.000 0.254 96 V C 1.851 177.921 176.094 -0.040 0.000 1.074 96 V CA 2.229 64.542 62.300 0.022 0.000 1.069 96 V CB -1.547 30.274 31.823 -0.002 0.000 0.659 96 V HN 0.247 8.437 8.190 -0.000 0.000 0.455 97 N N -1.198 117.449 118.700 -0.089 0.000 2.459 97 N HA -0.067 4.673 4.740 0.001 0.000 0.181 97 N C 1.557 176.841 175.510 -0.377 0.000 1.046 97 N CA 0.801 53.695 53.050 -0.260 0.000 0.904 97 N CB -0.135 38.136 38.487 -0.360 0.000 0.964 97 N HN 0.457 8.837 8.380 -0.000 0.000 0.444 98 F N 1.492 121.395 119.950 -0.078 0.000 2.293 98 F HA 0.042 4.569 4.527 0.001 0.000 0.297 98 F C 2.111 177.863 175.800 -0.081 0.000 1.089 98 F CA 0.746 58.696 58.000 -0.083 0.000 1.377 98 F CB -0.017 38.936 39.000 -0.077 0.000 1.051 98 F HN -0.107 8.193 8.300 -0.000 0.000 0.511 99 K N 0.475 120.911 120.400 0.059 0.000 2.026 99 K HA -0.155 4.166 4.320 0.001 0.000 0.208 99 K C 2.012 178.571 176.600 -0.067 0.000 1.048 99 K CA 1.527 57.811 56.287 -0.004 0.000 0.929 99 K CB -0.674 31.802 32.500 -0.039 0.000 0.713 99 K HN 0.285 8.535 8.250 -0.000 0.000 0.439 100 L N 0.778 121.880 121.223 -0.201 0.000 2.042 100 L HA -0.208 4.132 4.340 0.001 0.000 0.210 100 L C 2.495 179.308 176.870 -0.094 0.000 1.076 100 L CA 0.584 55.223 54.840 -0.335 0.000 0.749 100 L CB -0.527 41.178 42.059 -0.590 0.000 0.893 100 L HN 0.151 8.381 8.230 -0.000 0.000 0.432 101 L N -0.623 120.538 121.223 -0.104 0.000 2.056 101 L HA -0.119 4.222 4.340 0.001 0.000 0.207 101 L C 2.572 179.439 176.870 -0.005 0.000 1.078 101 L CA 1.726 56.522 54.840 -0.073 0.000 0.749 101 L CB -0.632 41.350 42.059 -0.128 0.000 0.901 101 L HN 0.070 8.300 8.230 -0.000 0.000 0.433 102 S N -1.339 114.377 115.700 0.026 0.000 2.382 102 S HA -0.224 4.247 4.470 0.001 0.000 0.228 102 S C 1.924 176.584 174.600 0.100 0.000 1.027 102 S CA 1.144 59.380 58.200 0.061 0.000 0.991 102 S CB -0.610 62.629 63.200 0.066 0.000 0.823 102 S HN 0.674 8.984 8.310 -0.000 0.000 0.469 103 H N 0.150 119.236 119.070 0.027 0.000 2.299 103 H HA -0.104 4.453 4.556 0.001 0.000 0.302 103 H C 2.026 177.392 175.328 0.064 0.000 1.078 103 H CA 1.802 57.885 56.048 0.058 0.000 1.323 103 H CB -0.312 29.485 29.762 0.059 0.000 1.381 103 H HN 0.395 8.675 8.280 -0.000 0.000 0.498 104 C N 0.945 120.177 119.300 -0.113 0.000 2.422 104 C HA -0.104 4.357 4.460 0.001 0.000 0.279 104 C C 2.926 177.836 174.990 -0.134 0.000 1.305 104 C CA 0.114 59.030 59.018 -0.170 0.000 1.757 104 C CB -1.079 26.642 27.740 -0.032 0.000 1.962 104 C HN 0.510 8.740 8.230 -0.000 0.000 0.499 105 L N 0.588 121.780 121.223 -0.052 0.000 2.042 105 L HA -0.116 4.224 4.340 0.001 0.000 0.210 105 L C 2.381 179.234 176.870 -0.027 0.000 1.076 105 L CA 1.750 56.590 54.840 0.001 0.000 0.749 105 L CB -1.237 40.867 42.059 0.076 0.000 0.893 105 L HN 0.350 8.580 8.230 -0.000 0.000 0.432 106 L N -1.928 119.276 121.223 -0.032 0.000 2.017 106 L HA -0.199 4.141 4.340 0.001 0.000 0.208 106 L C 2.447 179.142 176.870 -0.292 0.000 1.073 106 L CA 0.737 55.546 54.840 -0.052 0.000 0.745 106 L CB -0.630 41.474 42.059 0.075 0.000 0.894 106 L HN 0.053 8.283 8.230 -0.000 0.000 0.432 107 V N -0.415 119.310 119.914 -0.315 0.000 2.469 107 V HA -0.282 3.839 4.120 0.001 0.000 0.251 107 V C 2.514 178.413 176.094 -0.326 0.000 1.064 107 V CA 2.263 64.354 62.300 -0.349 0.000 1.066 107 V CB -0.730 30.884 31.823 -0.347 0.000 0.667 107 V HN 0.499 8.689 8.190 -0.000 0.000 0.461 108 T N -0.003 114.397 114.554 -0.257 0.000 2.812 108 T HA -0.054 4.297 4.350 0.001 0.000 0.264 108 T C 1.847 176.372 174.700 -0.291 0.000 1.042 108 T CA 0.983 62.956 62.100 -0.212 0.000 1.140 108 T CB -0.214 68.554 68.868 -0.167 0.000 0.870 108 T HN 0.153 8.393 8.240 -0.000 0.000 0.445 109 L N 1.449 122.480 121.223 -0.321 0.000 2.046 109 L HA 0.109 4.450 4.340 0.001 0.000 0.208 109 L C 2.793 179.343 176.870 -0.534 0.000 1.077 109 L CA 1.378 56.023 54.840 -0.326 0.000 0.747 109 L CB -1.478 40.519 42.059 -0.103 0.000 0.896 109 L HN 0.242 8.472 8.230 -0.000 0.000 0.432 110 A N -0.924 121.325 122.820 -0.951 0.000 2.019 110 A HA -0.057 4.264 4.320 0.001 0.000 0.219 110 A C 2.332 179.589 177.584 -0.546 0.000 1.164 110 A CA 1.505 52.837 52.037 -1.174 0.000 0.644 110 A CB -0.595 17.598 19.000 -1.344 0.000 0.805 110 A HN 0.369 8.519 8.150 -0.000 0.000 0.449 111 A N -2.410 120.139 122.820 -0.451 0.000 2.178 111 A HA 0.072 4.393 4.320 0.001 0.000 0.211 111 A C 1.793 179.016 177.584 -0.603 0.000 1.157 111 A CA 0.902 52.685 52.037 -0.423 0.000 0.780 111 A CB -0.419 18.365 19.000 -0.361 0.000 0.828 111 A HN 0.642 8.792 8.150 -0.000 0.000 0.476 112 H N -1.474 117.373 119.070 -0.370 0.000 2.788 112 H HA 0.326 4.883 4.556 0.001 0.000 0.262 112 H C -0.247 174.964 175.328 -0.196 0.000 0.968 112 H CA 0.341 56.189 56.048 -0.333 0.000 1.218 112 H CB 0.552 29.930 29.762 -0.640 0.000 1.443 112 H HN 0.282 8.562 8.280 -0.000 0.000 0.478 113 L N 3.514 124.670 121.223 -0.111 0.000 2.581 113 L HA 0.217 4.558 4.340 0.001 0.000 0.241 113 L C -1.690 175.189 176.870 0.014 0.000 1.265 113 L CA -1.401 53.430 54.840 -0.014 0.000 0.954 113 L CB 1.587 43.676 42.059 0.050 0.000 1.269 113 L HN -0.046 8.184 8.230 -0.000 0.000 0.475 114 P HA -0.218 4.202 4.420 -0.000 0.000 0.215 114 P C 1.453 178.793 177.300 0.067 0.000 1.153 114 P CA 1.550 64.663 63.100 0.022 0.000 0.853 114 P CB 0.528 32.218 31.700 -0.016 0.000 0.788 115 A N 1.001 123.851 122.820 0.051 0.000 1.933 115 A HA -0.163 4.157 4.320 0.001 0.000 0.218 115 A C 2.012 179.645 177.584 0.082 0.000 1.175 115 A CA 1.678 53.749 52.037 0.057 0.000 0.628 115 A CB -0.851 18.174 19.000 0.040 0.000 0.814 115 A HN 0.246 8.396 8.150 -0.000 0.000 0.444 116 E N -1.320 118.945 120.200 0.109 0.000 2.447 116 E HA 0.041 4.392 4.350 0.001 0.000 0.195 116 E C 0.130 176.837 176.600 0.178 0.000 1.028 116 E CA -0.114 56.361 56.400 0.125 0.000 0.876 116 E CB -0.430 29.343 29.700 0.121 0.000 0.885 116 E HN 0.513 8.873 8.360 -0.000 0.000 0.500 117 F N 4.220 124.187 119.950 0.029 0.000 2.660 117 F HA 0.124 4.651 4.527 0.001 0.000 0.342 117 F C 0.379 176.216 175.800 0.062 0.000 1.195 117 F CA -0.629 57.394 58.000 0.038 0.000 1.300 117 F CB -0.489 38.509 39.000 -0.003 0.000 1.616 117 F HN -0.218 8.082 8.300 -0.000 0.000 0.592 118 T N 0.012 114.535 114.554 -0.051 0.000 2.698 118 T HA 0.181 4.532 4.350 0.001 0.000 0.295 118 T C -1.493 173.108 174.700 -0.165 0.000 1.007 118 T CA -1.315 60.744 62.100 -0.068 0.000 0.980 118 T CB 0.562 69.412 68.868 -0.030 0.000 1.036 118 T HN 0.072 8.312 8.240 -0.000 0.000 0.526 119 P HA 0.053 4.473 4.420 -0.000 0.000 0.220 119 P C 1.341 178.547 177.300 -0.156 0.000 1.148 119 P CA 1.092 64.111 63.100 -0.135 0.000 0.803 119 P CB -0.240 31.407 31.700 -0.089 0.000 0.782 120 A N -1.004 121.753 122.820 -0.105 0.000 1.903 120 A HA -0.046 4.274 4.320 0.001 0.000 0.213 120 A C 2.197 179.743 177.584 -0.062 0.000 1.185 120 A CA 1.082 53.073 52.037 -0.077 0.000 0.628 120 A CB -1.301 17.672 19.000 -0.046 0.000 0.830 120 A HN -0.020 8.130 8.150 -0.000 0.000 0.446 121 V N -0.046 119.830 119.914 -0.065 0.000 2.427 121 V HA -0.268 3.852 4.120 0.001 0.000 0.248 121 V C 2.398 178.473 176.094 -0.032 0.000 1.051 121 V CA 2.166 64.450 62.300 -0.027 0.000 1.048 121 V CB -1.119 30.703 31.823 -0.002 0.000 0.666 121 V HN 0.850 9.040 8.190 -0.000 0.000 0.456 122 H N 0.382 119.240 119.070 -0.354 0.000 2.353 122 H HA -0.148 4.409 4.556 0.001 0.000 0.300 122 H C 2.238 177.484 175.328 -0.136 0.000 1.090 122 H CA 1.309 57.095 56.048 -0.435 0.000 1.327 122 H CB 0.143 29.394 29.762 -0.852 0.000 1.383 122 H HN 0.416 8.696 8.280 -0.000 0.000 0.508 123 A N 0.075 122.849 122.820 -0.076 0.000 1.930 123 A HA -0.126 4.195 4.320 0.001 0.000 0.217 123 A C 2.558 180.156 177.584 0.023 0.000 1.175 123 A CA 1.559 53.553 52.037 -0.071 0.000 0.627 123 A CB -0.578 18.361 19.000 -0.102 0.000 0.815 123 A HN 0.471 8.621 8.150 -0.000 0.000 0.443 124 S N -0.601 115.119 115.700 0.035 0.000 2.371 124 S HA -0.054 4.417 4.470 0.001 0.000 0.224 124 S C 1.746 176.421 174.600 0.125 0.000 1.029 124 S CA 1.183 59.418 58.200 0.059 0.000 0.978 124 S CB -0.259 62.961 63.200 0.033 0.000 0.833 124 S HN 0.362 8.672 8.310 -0.000 0.000 0.466 125 L N 1.849 123.169 121.223 0.161 0.000 2.156 125 L HA 0.032 4.373 4.340 0.001 0.000 0.208 125 L C 1.912 178.934 176.870 0.254 0.000 1.095 125 L CA 1.497 56.483 54.840 0.245 0.000 0.770 125 L CB -0.968 41.256 42.059 0.276 0.000 0.914 125 L HN 0.234 8.464 8.230 -0.000 0.000 0.439 126 D N -0.690 119.842 120.400 0.221 0.000 2.117 126 D HA -0.207 4.434 4.640 0.001 0.000 0.197 126 D C 2.046 178.418 176.300 0.119 0.000 0.987 126 D CA 1.340 55.448 54.000 0.180 0.000 0.829 126 D CB 0.208 41.114 40.800 0.177 0.000 0.961 126 D HN 0.242 8.612 8.370 -0.000 0.000 0.460 127 K N -0.779 119.689 120.400 0.113 0.000 2.155 127 K HA -0.087 4.234 4.320 0.001 0.000 0.203 127 K C 1.967 178.631 176.600 0.106 0.000 1.052 127 K CA 0.653 56.991 56.287 0.084 0.000 0.948 127 K CB -0.253 32.290 32.500 0.072 0.000 0.728 127 K HN 0.209 8.459 8.250 -0.000 0.000 0.448 128 F N 2.143 122.089 119.950 -0.006 0.000 2.113 128 F HA -0.082 4.445 4.527 0.001 0.000 0.297 128 F C 1.742 177.518 175.800 -0.041 0.000 1.103 128 F CA 1.162 59.140 58.000 -0.036 0.000 1.248 128 F CB -0.330 38.635 39.000 -0.057 0.000 0.999 128 F HN -0.160 8.140 8.300 -0.000 0.000 0.475 129 L N 0.060 121.169 121.223 -0.190 0.000 2.083 129 L HA -0.195 4.146 4.340 0.001 0.000 0.209 129 L C 2.790 179.545 176.870 -0.191 0.000 1.083 129 L CA 1.210 55.893 54.840 -0.262 0.000 0.752 129 L CB -1.253 40.783 42.059 -0.038 0.000 0.899 129 L HN 0.267 8.497 8.230 -0.000 0.000 0.433 130 A N -0.651 122.113 122.820 -0.093 0.000 1.898 130 A HA -0.183 4.137 4.320 0.001 0.000 0.216 130 A C 2.513 180.025 177.584 -0.119 0.000 1.181 130 A CA 1.963 53.956 52.037 -0.074 0.000 0.620 130 A CB -0.619 18.367 19.000 -0.024 0.000 0.819 130 A HN 0.354 8.504 8.150 -0.000 0.000 0.442 131 S N -0.263 115.361 115.700 -0.127 0.000 2.365 131 S HA -0.192 4.279 4.470 0.001 0.000 0.221 131 S C 1.933 176.401 174.600 -0.220 0.000 1.037 131 S CA 1.626 59.743 58.200 -0.140 0.000 1.060 131 S CB -0.774 62.372 63.200 -0.090 0.000 0.974 131 S HN 0.350 8.660 8.310 -0.000 0.000 0.427 132 V N 1.735 121.430 119.914 -0.365 0.000 2.277 132 V HA -0.269 3.852 4.120 0.001 0.000 0.253 132 V C 2.412 178.320 176.094 -0.310 0.000 1.067 132 V CA 2.292 64.359 62.300 -0.388 0.000 1.047 132 V CB -0.993 30.496 31.823 -0.558 0.000 0.649 132 V HN 0.454 8.644 8.190 -0.000 0.000 0.447 133 S N -1.166 114.363 115.700 -0.284 0.000 2.453 133 S HA -0.144 4.327 4.470 0.001 0.000 0.231 133 S C 1.969 176.331 174.600 -0.397 0.000 1.005 133 S CA 1.555 59.533 58.200 -0.369 0.000 0.949 133 S CB -0.233 62.865 63.200 -0.171 0.000 0.774 133 S HN 0.722 9.032 8.310 -0.000 0.000 0.510 134 T N 1.627 116.032 114.554 -0.249 0.000 2.942 134 T HA 0.036 4.386 4.350 0.001 0.000 0.265 134 T C 1.925 176.507 174.700 -0.197 0.000 1.062 134 T CA 0.648 62.634 62.100 -0.190 0.000 1.139 134 T CB -0.184 68.614 68.868 -0.117 0.000 0.883 134 T HN 0.169 8.409 8.240 -0.000 0.000 0.468 135 V N 1.750 121.545 119.914 -0.199 0.000 2.295 135 V HA -0.077 4.044 4.120 0.001 0.000 0.246 135 V C 2.326 178.287 176.094 -0.222 0.000 1.049 135 V CA 1.487 63.682 62.300 -0.174 0.000 1.024 135 V CB -0.538 31.201 31.823 -0.140 0.000 0.648 135 V HN 0.459 8.649 8.190 -0.000 0.000 0.447 136 L N 0.510 121.534 121.223 -0.330 0.000 2.478 136 L HA -0.043 4.297 4.340 0.001 0.000 0.223 136 L C 2.054 178.677 176.870 -0.412 0.000 1.140 136 L CA 1.441 56.066 54.840 -0.357 0.000 0.842 136 L CB -0.653 41.129 42.059 -0.461 0.000 0.953 136 L HN 0.544 8.774 8.230 -0.000 0.000 0.452 137 T N -5.190 109.100 114.554 -0.440 0.000 3.145 137 T HA 0.038 4.389 4.350 0.001 0.000 0.255 137 T C 1.506 176.037 174.700 -0.282 0.000 1.039 137 T CA 0.370 62.289 62.100 -0.302 0.000 0.928 137 T CB 0.075 68.856 68.868 -0.146 0.000 1.029 137 T HN 0.274 8.514 8.240 -0.000 0.000 0.554 138 S N 0.244 115.795 115.700 -0.249 0.000 2.593 138 S HA 0.205 4.675 4.470 0.001 0.000 0.217 138 S C 1.660 176.152 174.600 -0.180 0.000 0.966 138 S CA -0.229 57.873 58.200 -0.163 0.000 0.914 138 S CB -0.029 63.102 63.200 -0.115 0.000 0.776 138 S HN 0.312 8.622 8.310 -0.000 0.000 0.523 139 K N 1.655 121.868 120.400 -0.313 0.000 2.217 139 K HA -0.009 4.312 4.320 0.001 0.000 0.202 139 K C 0.842 177.313 176.600 -0.214 0.000 1.051 139 K CA 1.009 57.143 56.287 -0.256 0.000 0.952 139 K CB -0.248 32.116 32.500 -0.226 0.000 0.736 139 K HN 0.755 9.005 8.250 -0.000 0.000 0.453 140 Y N -1.693 118.600 120.300 -0.012 0.000 2.660 140 Y HA 0.505 5.056 4.550 0.001 0.000 0.254 140 Y C 0.314 176.204 175.900 -0.017 0.000 1.176 140 Y CA -1.198 56.891 58.100 -0.018 0.000 1.195 140 Y CB -0.364 38.093 38.460 -0.004 0.000 1.190 140 Y HN -0.230 8.050 8.280 -0.000 0.000 0.535 141 R N 0.000 120.608 120.500 0.180 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.184 56.100 0.140 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 8.270 8.270 -0.000 0.000 0.535