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 2h35_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 4.073 4.120 -0.079 0.000 0.244 1 V C 0.000 176.036 176.094 -0.096 0.000 1.182 1 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 1 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 2 L N 0.189 121.352 121.223 -0.101 0.000 0.592 2 L HA -0.272 4.027 4.340 -0.068 0.000 0.356 2 L C -0.340 176.513 176.870 -0.028 0.000 0.995 2 L CA 0.994 55.785 54.840 -0.080 0.000 1.223 2 L CB -0.354 41.618 42.059 -0.144 0.000 0.013 2 L HN 0.273 8.444 8.230 -0.100 0.000 0.094 3 S N -2.064 113.637 115.700 0.001 0.000 3.556 3 S HA 0.048 4.532 4.470 0.024 0.000 0.136 3 S C -2.051 172.563 174.600 0.023 0.000 0.816 3 S CA 0.482 58.690 58.200 0.014 0.000 1.420 3 S CB 0.101 63.302 63.200 0.002 0.000 1.235 3 S HN 0.323 8.637 8.310 0.007 0.000 0.338 4 P HA -0.064 4.365 4.420 0.016 0.000 0.278 4 P C -0.213 177.107 177.300 0.032 0.000 1.268 4 P CA 0.247 63.359 63.100 0.020 0.000 0.813 4 P CB 0.226 31.935 31.700 0.014 0.000 1.180 5 A N -1.952 120.885 122.820 0.029 0.000 2.125 5 A HA -0.323 4.016 4.320 0.032 0.000 0.219 5 A C 1.190 178.802 177.584 0.046 0.000 1.156 5 A CA 2.439 54.496 52.037 0.033 0.000 0.671 5 A CB -1.037 17.979 19.000 0.027 0.000 0.794 5 A HN 0.323 8.487 8.150 0.023 0.000 0.459 6 D N -2.498 117.935 120.400 0.055 0.000 2.276 6 D HA -0.369 4.315 4.640 0.074 0.000 0.200 6 D C 2.042 178.413 176.300 0.118 0.000 1.004 6 D CA 3.027 57.078 54.000 0.086 0.000 0.898 6 D CB -0.860 39.995 40.800 0.092 0.000 0.906 6 D HN 0.503 8.839 8.370 0.044 0.061 0.457 7 K N -2.006 118.458 120.400 0.106 0.000 2.067 7 K HA -0.064 4.309 4.320 0.089 0.000 0.203 7 K C 2.052 178.660 176.600 0.012 0.000 1.048 7 K CA 2.792 59.127 56.287 0.080 0.000 0.954 7 K CB -0.319 32.239 32.500 0.097 0.000 0.737 7 K HN -0.602 7.659 8.250 0.087 0.042 0.444 8 T N 3.404 117.974 114.554 0.026 0.000 2.751 8 T HA -0.456 3.904 4.350 0.016 0.000 0.268 8 T C 2.339 177.049 174.700 0.016 0.000 1.045 8 T CA 4.407 66.518 62.100 0.020 0.000 1.142 8 T CB -0.477 68.406 68.868 0.025 0.000 0.851 8 T HN 0.063 8.264 8.240 0.037 0.061 0.474 9 N N -0.197 118.514 118.700 0.018 0.000 2.300 9 N HA -0.138 4.619 4.740 0.028 0.000 0.179 9 N C 1.642 177.147 175.510 -0.007 0.000 1.016 9 N CA 3.245 56.306 53.050 0.019 0.000 0.876 9 N CB -0.318 38.188 38.487 0.032 0.000 0.979 9 N HN -0.473 7.896 8.380 0.026 0.026 0.432 10 V N 1.616 121.489 119.914 -0.069 0.000 2.302 10 V HA -0.350 3.670 4.120 -0.166 0.000 0.243 10 V C 1.279 177.299 176.094 -0.123 0.000 1.036 10 V CA 3.931 66.107 62.300 -0.207 0.000 1.020 10 V CB -0.330 31.172 31.823 -0.536 0.000 0.657 10 V HN 0.436 8.440 8.190 -0.051 0.155 0.453 11 K N -0.968 119.377 120.400 -0.091 0.000 2.103 11 K HA -0.335 4.003 4.320 0.030 0.000 0.207 11 K C 2.250 178.907 176.600 0.096 0.000 1.048 11 K CA 2.709 59.004 56.287 0.013 0.000 0.930 11 K CB -1.357 31.147 32.500 0.006 0.000 0.716 11 K HN 0.485 8.561 8.250 -0.101 0.114 0.444 12 A N -1.074 121.783 122.820 0.062 0.000 1.845 12 A HA -0.211 4.150 4.320 0.068 0.000 0.215 12 A C 2.498 180.145 177.584 0.104 0.000 1.195 12 A CA 2.690 54.770 52.037 0.071 0.000 0.616 12 A CB -1.014 18.015 19.000 0.049 0.000 0.832 12 A HN -0.334 7.825 8.150 0.030 0.010 0.443 13 A N -0.765 122.123 122.820 0.114 0.000 1.986 13 A HA -0.301 4.151 4.320 0.094 -0.076 0.220 13 A C 1.665 179.405 177.584 0.259 0.000 1.171 13 A CA 2.820 54.947 52.037 0.151 0.000 0.640 13 A CB -0.735 18.357 19.000 0.153 0.000 0.811 13 A HN -0.320 7.879 8.150 0.082 0.000 0.451 14 W N -3.285 117.989 121.300 -0.043 0.000 2.595 14 W HA -0.234 4.424 4.660 -0.004 0.000 0.257 14 W C 1.347 177.867 176.519 0.002 0.000 1.267 14 W CA 1.298 58.627 57.345 -0.026 0.000 1.300 14 W CB 0.542 29.962 29.460 -0.067 0.000 1.120 14 W HN 0.552 8.850 8.180 0.367 0.103 0.618 15 G N -1.144 107.744 108.800 0.147 0.000 2.396 15 G HA2 -0.331 3.661 3.960 0.053 0.000 0.214 15 G HA3 -0.331 3.680 3.960 0.068 -0.010 0.214 15 G C 0.772 175.690 174.900 0.029 0.000 1.166 15 G CA 1.568 46.707 45.100 0.066 0.000 0.793 15 G HN 0.214 8.403 8.290 0.175 0.206 0.533 16 K N 0.485 120.905 120.400 0.034 0.000 2.103 16 K HA -0.210 4.128 4.320 0.029 0.000 0.204 16 K C 2.149 178.769 176.600 0.033 0.000 1.052 16 K CA 1.304 57.606 56.287 0.025 0.000 0.945 16 K CB -0.757 31.750 32.500 0.012 0.000 0.722 16 K HN -0.713 7.569 8.250 0.053 0.000 0.443 17 V N -1.939 117.969 119.914 -0.010 0.000 2.216 17 V HA -0.425 3.835 4.120 0.233 0.000 0.243 17 V C 1.224 177.315 176.094 -0.006 0.000 1.044 17 V CA 2.676 64.986 62.300 0.016 0.000 0.995 17 V CB 0.430 32.076 31.823 -0.295 0.000 0.633 17 V HN -0.556 7.611 8.190 -0.022 0.010 0.446 18 G N -1.865 106.814 108.800 -0.203 0.000 2.596 18 G HA2 -0.392 3.443 3.960 -0.208 0.000 0.295 18 G HA3 -0.392 3.519 3.960 -0.082 0.000 0.295 18 G C -0.353 174.377 174.900 -0.284 0.000 1.240 18 G CA 0.919 45.908 45.100 -0.185 0.000 0.985 18 G HN -0.499 7.601 8.290 -0.316 0.000 0.555 19 A N 2.908 125.525 122.820 -0.338 0.000 2.176 19 A HA -0.137 3.969 4.320 -0.358 0.000 0.214 19 A C -0.805 176.301 177.584 -0.797 0.000 1.327 19 A CA 1.294 53.031 52.037 -0.500 0.000 1.015 19 A CB -1.634 17.077 19.000 -0.481 0.000 0.818 19 A HN 0.335 8.331 8.150 -0.258 0.000 0.500 20 H N -4.261 114.629 119.070 -0.301 0.000 2.916 20 H HA 0.160 4.413 4.556 -0.505 0.000 0.262 20 H C -0.143 174.733 175.328 -0.754 0.000 1.178 20 H CA -0.493 55.249 56.048 -0.511 0.000 1.090 20 H CB 0.872 30.411 29.762 -0.372 0.000 1.657 20 H HN 0.001 7.923 8.280 -0.314 0.169 0.601 21 A N 0.357 122.918 122.820 -0.432 0.000 1.855 21 A HA -0.112 4.056 4.320 -0.254 0.000 0.213 21 A C 1.298 178.727 177.584 -0.258 0.000 1.195 21 A CA 3.624 55.418 52.037 -0.406 0.000 0.610 21 A CB -0.492 18.116 19.000 -0.653 0.000 0.837 21 A HN -0.409 7.437 8.150 -0.409 0.058 0.444 22 G N -3.037 105.630 108.800 -0.222 0.000 2.527 22 G HA2 -0.346 3.587 3.960 -0.044 0.000 0.219 22 G HA3 -0.346 3.544 3.960 -0.116 0.000 0.219 22 G C 0.901 175.703 174.900 -0.163 0.000 1.117 22 G CA 1.761 46.786 45.100 -0.126 0.000 0.759 22 G HN 0.637 8.778 8.290 -0.248 0.000 0.556 23 E N 1.468 121.468 120.200 -0.334 0.000 2.030 23 E HA -0.163 4.059 4.350 -0.213 0.000 0.189 23 E C 2.269 178.705 176.600 -0.274 0.000 0.974 23 E CA 2.489 58.671 56.400 -0.363 0.000 0.807 23 E CB -0.545 28.812 29.700 -0.570 0.000 0.771 23 E HN -0.326 7.580 8.360 -0.454 0.182 0.451 24 Y N -0.796 119.464 120.300 -0.066 0.000 2.384 24 Y HA -0.175 4.350 4.550 -0.042 0.000 0.289 24 Y C 2.814 178.731 175.900 0.028 0.000 1.152 24 Y CA 1.416 59.494 58.100 -0.036 0.000 1.258 24 Y CB -1.059 37.372 38.460 -0.048 0.000 0.979 24 Y HN -0.588 7.027 8.280 -1.109 0.000 0.549 25 G N -2.716 106.169 108.800 0.141 0.000 2.422 25 G HA2 -0.352 3.725 3.960 0.196 0.000 0.218 25 G HA3 -0.352 3.697 3.960 0.149 0.000 0.218 25 G C 0.642 175.639 174.900 0.162 0.000 1.140 25 G CA 1.205 46.403 45.100 0.164 0.000 0.775 25 G HN -0.091 8.191 8.290 0.046 0.036 0.545 26 A N 1.854 124.738 122.820 0.106 0.000 1.930 26 A HA -0.189 4.229 4.320 0.163 0.000 0.215 26 A C 0.905 178.544 177.584 0.092 0.000 1.176 26 A CA 2.082 54.181 52.037 0.103 0.000 0.632 26 A CB -0.398 18.622 19.000 0.033 0.000 0.819 26 A HN -0.449 7.610 8.150 0.052 0.122 0.445 27 E N -1.634 118.618 120.200 0.087 0.000 2.268 27 E HA -0.292 4.094 4.350 0.060 0.000 0.195 27 E C 1.823 178.491 176.600 0.113 0.000 0.995 27 E CA 2.169 58.625 56.400 0.093 0.000 0.836 27 E CB -0.010 29.764 29.700 0.123 0.000 0.763 27 E HN -0.544 7.866 8.360 0.083 0.000 0.491 28 A N -1.990 120.908 122.820 0.131 0.000 2.014 28 A HA -0.150 4.228 4.320 0.097 0.000 0.218 28 A C 1.464 179.116 177.584 0.114 0.000 1.163 28 A CA 2.612 54.718 52.037 0.114 0.000 0.652 28 A CB -0.450 18.621 19.000 0.119 0.000 0.808 28 A HN -0.491 7.594 8.150 0.144 0.152 0.449 29 L N -2.320 119.003 121.223 0.167 0.000 2.034 29 L HA -0.361 4.124 4.340 0.242 0.000 0.203 29 L C 1.685 178.775 176.870 0.367 0.000 1.074 29 L CA 2.753 57.768 54.840 0.291 0.000 0.748 29 L CB -0.355 41.895 42.059 0.317 0.000 0.905 29 L HN -0.611 7.573 8.230 0.164 0.145 0.439 30 E N -3.776 116.567 120.200 0.238 0.000 2.396 30 E HA -0.396 4.130 4.350 0.293 0.000 0.200 30 E C 2.586 179.274 176.600 0.147 0.000 1.023 30 E CA 2.311 58.831 56.400 0.200 0.000 0.857 30 E CB -1.117 28.626 29.700 0.072 0.000 0.775 30 E HN -0.460 7.997 8.360 0.161 0.000 0.525 31 R N 0.154 120.719 120.500 0.108 0.000 2.061 31 R HA -0.237 4.130 4.340 0.045 0.000 0.230 31 R C 1.828 178.124 176.300 -0.007 0.000 1.140 31 R CA 2.718 58.846 56.100 0.047 0.000 0.940 31 R CB -0.374 29.953 30.300 0.045 0.000 0.839 31 R HN -0.480 7.753 8.270 0.124 0.112 0.429 32 M N -4.327 115.239 119.600 -0.057 0.000 2.334 32 M HA -0.011 4.395 4.480 -0.123 0.000 0.266 32 M C 2.212 178.400 176.300 -0.186 0.000 1.082 32 M CA 3.046 58.249 55.300 -0.162 0.000 1.141 32 M CB 0.049 32.491 32.600 -0.263 0.000 1.380 32 M HN -0.788 7.476 8.290 -0.044 0.000 0.440 33 F N -0.154 119.797 119.950 0.003 0.000 2.171 33 F HA -0.197 4.396 4.527 0.110 0.000 0.300 33 F C 2.754 178.492 175.800 -0.103 0.000 1.090 33 F CA 2.799 60.839 58.000 0.068 0.000 1.293 33 F CB -0.594 38.508 39.000 0.170 0.000 1.013 33 F HN 0.000 8.316 8.300 0.027 0.000 0.486 34 L N -2.015 119.201 121.223 -0.012 0.000 2.051 34 L HA -0.374 3.894 4.340 -0.120 0.000 0.214 34 L C 1.019 177.098 176.870 -1.317 0.000 1.076 34 L CA 3.150 57.776 54.840 -0.357 0.000 0.758 34 L CB -1.016 40.965 42.059 -0.130 0.000 0.890 34 L HN -0.448 7.722 8.230 0.089 0.113 0.433 35 S N -2.661 112.557 115.700 -0.802 0.000 2.461 35 S HA -0.157 3.870 4.470 -0.739 0.000 0.228 35 S C -0.150 174.024 174.600 -0.710 0.000 1.005 35 S CA 0.482 58.244 58.200 -0.729 0.000 0.942 35 S CB 0.389 63.428 63.200 -0.269 0.000 0.776 35 S HN -0.559 7.490 8.310 -0.421 0.008 0.514 36 F N -2.553 117.480 119.950 0.139 0.000 2.437 36 F HA -0.175 4.476 4.527 0.207 0.000 0.165 36 F C -1.436 174.441 175.800 0.129 0.000 1.054 36 F CA -1.247 56.863 58.000 0.183 0.000 0.808 36 F CB -2.505 36.635 39.000 0.234 0.000 0.669 36 F HN -0.261 7.633 8.300 -0.380 0.178 0.827 37 P HA 0.085 4.644 4.420 0.232 0.000 0.212 37 P C 0.348 177.754 177.300 0.177 0.000 1.163 37 P CA 1.395 64.611 63.100 0.194 0.000 0.892 37 P CB 0.975 32.731 31.700 0.093 0.000 0.766 38 T N -4.327 110.311 114.554 0.139 0.000 2.904 38 T HA 0.080 4.509 4.350 0.132 0.000 0.243 38 T C 1.363 176.178 174.700 0.191 0.000 1.024 38 T CA 2.632 64.812 62.100 0.133 0.000 1.158 38 T CB -0.953 67.962 68.868 0.079 0.000 0.867 38 T HN -0.468 7.836 8.240 0.107 0.000 0.429 39 T N 0.094 114.762 114.554 0.191 0.000 2.836 39 T HA -0.487 4.041 4.350 0.297 0.000 0.268 39 T C 1.678 176.605 174.700 0.378 0.000 1.080 39 T CA 3.641 65.919 62.100 0.297 0.000 1.128 39 T CB -0.655 68.407 68.868 0.322 0.000 0.839 39 T HN -0.030 8.286 8.240 0.127 0.000 0.507 40 K N 0.258 120.859 120.400 0.335 0.000 2.059 40 K HA -0.331 4.179 4.320 0.316 0.000 0.212 40 K C 1.459 178.221 176.600 0.271 0.000 1.050 40 K CA 2.953 59.416 56.287 0.295 0.000 0.927 40 K CB -0.345 32.293 32.500 0.230 0.000 0.714 40 K HN 0.006 8.386 8.250 0.311 0.057 0.447 41 T N -3.660 111.039 114.554 0.241 0.000 3.067 41 T HA -0.157 4.287 4.350 0.157 0.000 0.261 41 T C 1.041 175.889 174.700 0.245 0.000 1.110 41 T CA 1.620 63.839 62.100 0.198 0.000 1.113 41 T CB 0.497 69.457 68.868 0.154 0.000 0.917 41 T HN -0.314 8.065 8.240 0.233 0.002 0.499 42 Y N 1.242 121.655 120.300 0.188 0.000 2.286 42 Y HA -0.204 4.435 4.550 0.149 0.000 0.293 42 Y C -0.174 175.898 175.900 0.286 0.000 1.124 42 Y CA 1.383 59.594 58.100 0.185 0.000 1.178 42 Y CB 0.912 39.460 38.460 0.147 0.000 1.010 42 Y HN -0.794 7.554 8.280 0.416 0.181 0.536 43 F N -1.298 118.786 119.950 0.223 0.000 2.460 43 F HA -0.233 4.416 4.527 0.202 0.000 0.328 43 F C -1.327 174.581 175.800 0.180 0.000 1.081 43 F CA -0.407 57.689 58.000 0.160 0.000 1.136 43 F CB -0.928 38.102 39.000 0.050 0.000 1.527 43 F HN -0.194 8.394 8.300 0.480 0.000 0.806 44 P HA -0.260 4.258 4.420 0.163 0.000 0.218 44 P C -1.248 176.005 177.300 -0.078 0.000 1.146 44 P CA 1.798 64.881 63.100 -0.028 0.000 0.820 44 P CB -0.046 31.501 31.700 -0.255 0.000 0.778 45 H N -8.329 110.447 119.070 -0.490 0.000 3.074 45 H HA -0.168 4.142 4.556 -0.411 0.000 0.267 45 H C -1.472 173.837 175.328 -0.032 0.000 1.288 45 H CA 1.264 57.151 56.048 -0.268 0.000 1.136 45 H CB -3.076 26.692 29.762 0.010 0.000 1.272 45 H HN -0.022 7.727 8.280 -0.814 0.042 0.379 46 F N -4.389 115.383 119.950 -0.296 0.000 2.656 46 F HA 0.168 4.508 4.527 -0.312 0.000 0.363 46 F C -1.946 173.700 175.800 -0.257 0.000 1.313 46 F CA -1.978 55.863 58.000 -0.265 0.000 1.089 46 F CB 0.477 39.403 39.000 -0.123 0.000 1.247 46 F HN -0.643 7.785 8.300 0.213 0.000 0.509 47 D N -0.113 120.103 120.400 -0.306 0.000 3.478 47 D HA -0.283 4.213 4.640 -0.240 0.000 0.219 47 D C -0.190 175.666 176.300 -0.739 0.000 1.143 47 D CA 0.886 54.660 54.000 -0.377 0.000 1.047 47 D CB -0.586 40.074 40.800 -0.233 0.000 0.820 47 D HN -0.164 8.052 8.370 -0.256 0.000 0.393 48 L N -5.245 115.579 121.223 -0.664 0.000 2.456 48 L HA -0.129 3.363 4.340 -1.414 0.000 0.224 48 L C 0.118 176.798 176.870 -0.317 0.000 1.148 48 L CA 1.404 55.793 54.840 -0.750 0.000 0.825 48 L CB -0.309 41.479 42.059 -0.450 0.000 0.937 48 L HN -0.051 7.947 8.230 -0.387 0.000 0.450 49 S N -3.258 112.342 115.700 -0.166 0.000 2.624 49 S HA -0.052 4.547 4.470 0.215 0.000 0.263 49 S C -0.281 174.371 174.600 0.087 0.000 1.287 49 S CA -0.592 57.645 58.200 0.062 0.000 0.990 49 S CB 0.957 64.174 63.200 0.029 0.000 0.950 49 S HN -0.586 7.535 8.310 -0.207 0.065 0.561 50 H N 0.127 119.150 119.070 -0.078 0.000 2.041 50 H HA -0.151 4.351 4.556 -0.090 0.000 0.357 50 H C 1.729 177.004 175.328 -0.088 0.000 2.137 50 H CA 0.502 56.505 56.048 -0.075 0.000 1.356 50 H CB -0.227 29.515 29.762 -0.033 0.000 1.591 50 H HN 0.181 8.917 8.280 0.761 0.000 0.486 51 G N -1.296 107.555 108.800 0.085 0.000 2.361 51 G HA2 -0.322 3.644 3.960 0.009 0.000 0.294 51 G HA3 -0.322 3.648 3.960 0.015 0.000 0.294 51 G C -0.808 174.067 174.900 -0.041 0.000 1.004 51 G CA 0.509 45.617 45.100 0.012 0.000 0.870 51 G HN 0.047 8.416 8.290 0.131 0.000 0.510 52 S N -1.275 114.375 115.700 -0.084 0.000 2.279 52 S HA 0.179 4.584 4.470 -0.108 0.000 0.176 52 S C 0.196 174.717 174.600 -0.132 0.000 1.554 52 S CA -0.890 57.225 58.200 -0.141 0.000 1.242 52 S CB 0.091 63.133 63.200 -0.264 0.000 1.163 52 S HN -0.460 7.780 8.310 -0.082 0.020 0.449 53 A N 6.553 129.327 122.820 -0.077 0.000 2.204 53 A HA -0.277 4.013 4.320 -0.051 0.000 0.220 53 A C 1.389 178.952 177.584 -0.035 0.000 1.165 53 A CA 2.670 54.677 52.037 -0.050 0.000 0.671 53 A CB -0.519 18.463 19.000 -0.030 0.000 0.792 53 A HN 0.789 8.902 8.150 -0.062 0.000 0.473 54 Q N -2.060 117.706 119.800 -0.056 0.000 2.123 54 Q HA -0.278 4.104 4.340 0.069 0.000 0.199 54 Q C 2.367 178.419 176.000 0.086 0.000 0.966 54 Q CA 2.475 58.296 55.803 0.029 0.000 0.845 54 Q CB -0.150 28.604 28.738 0.026 0.000 0.907 54 Q HN -0.525 7.579 8.270 -0.099 0.107 0.439 55 V N 0.092 119.914 119.914 -0.153 0.000 2.307 55 V HA -0.485 3.659 4.120 0.040 0.000 0.245 55 V C 1.597 177.729 176.094 0.064 0.000 1.045 55 V CA 4.366 66.582 62.300 -0.140 0.000 1.024 55 V CB -0.605 30.973 31.823 -0.408 0.000 0.651 55 V HN 0.473 8.399 8.190 -0.266 0.105 0.449 56 K N -2.702 117.696 120.400 -0.002 0.000 2.211 56 K HA -0.184 4.157 4.320 0.036 0.000 0.203 56 K C 2.770 179.411 176.600 0.068 0.000 1.050 56 K CA 2.370 58.671 56.287 0.023 0.000 0.945 56 K CB -1.297 31.188 32.500 -0.026 0.000 0.732 56 K HN -0.730 7.483 8.250 -0.062 0.000 0.451 57 G N -0.920 107.931 108.800 0.086 0.000 2.484 57 G HA2 -0.208 3.783 3.960 0.052 0.000 0.218 57 G HA3 -0.208 3.803 3.960 0.084 0.000 0.218 57 G C 0.104 175.090 174.900 0.143 0.000 1.130 57 G CA 1.619 46.773 45.100 0.090 0.000 0.784 57 G HN 0.013 8.215 8.290 0.073 0.131 0.543 58 H N 3.821 122.968 119.070 0.130 0.000 2.415 58 H HA 0.023 4.658 4.556 0.132 0.000 0.297 58 H C 2.466 177.869 175.328 0.125 0.000 1.048 58 H CA 3.301 59.442 56.048 0.155 0.000 1.365 58 H CB 0.235 30.145 29.762 0.248 0.000 1.421 58 H HN -0.482 7.835 8.280 0.326 0.159 0.533 59 G N 0.026 109.049 108.800 0.372 0.000 2.491 59 G HA2 -0.443 3.822 3.960 0.391 0.000 0.218 59 G HA3 -0.443 3.700 3.960 0.199 -0.064 0.218 59 G C 0.712 175.676 174.900 0.107 0.000 1.180 59 G CA 2.024 47.284 45.100 0.267 0.000 0.774 59 G HN -0.306 8.191 8.290 0.346 0.000 0.562 60 K N 0.402 120.837 120.400 0.058 0.000 2.286 60 K HA -0.378 3.954 4.320 0.019 0.000 0.203 60 K C 2.663 179.270 176.600 0.011 0.000 1.045 60 K CA 2.912 59.211 56.287 0.021 0.000 0.935 60 K CB -0.241 32.261 32.500 0.004 0.000 0.737 60 K HN -0.725 7.566 8.250 0.068 0.000 0.460 61 K N -2.313 118.059 120.400 -0.046 0.000 2.228 61 K HA -0.158 4.142 4.320 -0.035 0.000 0.202 61 K C 2.043 178.611 176.600 -0.053 0.000 1.051 61 K CA 1.824 58.057 56.287 -0.090 0.000 0.960 61 K CB -0.300 32.056 32.500 -0.239 0.000 0.743 61 K HN -0.182 7.841 8.250 -0.064 0.189 0.458 62 V N 0.797 120.695 119.914 -0.027 0.000 2.346 62 V HA -0.255 3.877 4.120 0.020 0.000 0.244 62 V C 1.270 177.447 176.094 0.139 0.000 1.037 62 V CA 3.135 65.467 62.300 0.053 0.000 1.029 62 V CB -0.274 31.616 31.823 0.113 0.000 0.663 62 V HN 0.150 8.179 8.190 -0.030 0.144 0.454 63 A N -1.466 121.470 122.820 0.194 0.000 2.067 63 A HA -0.278 4.393 4.320 0.586 0.000 0.219 63 A C 1.263 179.042 177.584 0.325 0.000 1.158 63 A CA 3.172 55.428 52.037 0.365 0.000 0.661 63 A CB -0.676 18.458 19.000 0.224 0.000 0.801 63 A HN -0.134 8.104 8.150 0.147 0.000 0.452 64 D N -1.867 118.632 120.400 0.165 0.000 2.194 64 D HA -0.165 4.566 4.640 0.151 0.000 0.204 64 D C 1.450 177.816 176.300 0.110 0.000 0.964 64 D CA 2.378 56.454 54.000 0.127 0.000 0.846 64 D CB -0.131 40.709 40.800 0.067 0.000 0.962 64 D HN -0.353 7.961 8.370 0.115 0.125 0.490 65 A N 0.290 123.164 122.820 0.089 0.000 1.872 65 A HA -0.163 4.198 4.320 0.068 0.000 0.214 65 A C 2.176 179.783 177.584 0.038 0.000 1.187 65 A CA 3.032 55.108 52.037 0.064 0.000 0.614 65 A CB -0.549 18.482 19.000 0.051 0.000 0.826 65 A HN -0.665 7.416 8.150 0.088 0.121 0.442 66 L N -2.713 118.509 121.223 -0.003 0.000 2.042 66 L HA -0.460 3.792 4.340 -0.146 0.000 0.210 66 L C 2.569 179.269 176.870 -0.283 0.000 1.076 66 L CA 3.413 58.109 54.840 -0.240 0.000 0.749 66 L CB -0.349 41.335 42.059 -0.624 0.000 0.893 66 L HN -0.206 8.056 8.230 0.053 0.000 0.432 67 T N 0.649 115.194 114.554 -0.014 0.000 2.668 67 T HA -0.404 3.941 4.350 -0.008 0.000 0.262 67 T C 1.732 176.406 174.700 -0.042 0.000 1.045 67 T CA 5.196 67.344 62.100 0.081 0.000 1.152 67 T CB -0.535 68.519 68.868 0.310 0.000 0.864 67 T HN -0.484 7.843 8.240 0.156 0.006 0.419 68 N N 0.990 119.689 118.700 -0.002 0.000 2.348 68 N HA -0.316 4.363 4.740 -0.102 0.000 0.185 68 N C 1.405 176.842 175.510 -0.122 0.000 1.019 68 N CA 2.739 55.765 53.050 -0.040 0.000 0.880 68 N CB -0.061 38.479 38.487 0.088 0.000 0.965 68 N HN 0.031 8.335 8.380 0.055 0.109 0.437 69 A N -1.284 121.510 122.820 -0.043 0.000 1.878 69 A HA -0.112 4.271 4.320 0.105 0.000 0.213 69 A C 2.063 179.627 177.584 -0.035 0.000 1.192 69 A CA 2.510 54.566 52.037 0.033 0.000 0.619 69 A CB 0.167 19.248 19.000 0.135 0.000 0.837 69 A HN 0.057 7.943 8.150 -0.033 0.245 0.446 70 V N -0.155 119.685 119.914 -0.123 0.000 2.720 70 V HA -0.476 3.619 4.120 -0.041 0.000 0.256 70 V C 1.681 177.670 176.094 -0.176 0.000 1.082 70 V CA 3.605 65.821 62.300 -0.140 0.000 1.101 70 V CB -0.068 31.601 31.823 -0.258 0.000 0.693 70 V HN 0.437 8.333 8.190 -0.176 0.189 0.479 71 A N -2.349 120.262 122.820 -0.349 0.000 2.121 71 A HA -0.214 3.947 4.320 -0.266 0.000 0.218 71 A C 0.237 177.414 177.584 -0.677 0.000 1.154 71 A CA 2.287 53.989 52.037 -0.558 0.000 0.679 71 A CB -0.156 18.364 19.000 -0.800 0.000 0.795 71 A HN 0.375 8.161 8.150 -0.335 0.163 0.458 72 H N -5.772 113.322 119.070 0.039 0.000 1.785 72 H HA 0.190 4.763 4.556 0.029 0.000 0.156 72 H C 1.136 176.487 175.328 0.039 0.000 1.015 72 H CA 0.338 56.406 56.048 0.034 0.000 1.056 72 H CB 2.586 32.365 29.762 0.028 0.000 0.903 72 H HN -0.208 7.661 8.280 -0.360 0.195 0.313 73 V N 1.284 121.294 119.914 0.160 0.000 2.055 73 V HA -0.327 3.844 4.120 0.085 0.000 0.094 73 V C -1.804 174.330 176.094 0.067 0.000 0.455 73 V CA 1.324 63.687 62.300 0.105 0.000 1.372 73 V CB -0.325 31.582 31.823 0.140 0.000 1.621 73 V HN 0.060 8.359 8.190 0.181 0.000 0.901 74 D N -3.248 117.207 120.400 0.091 0.000 2.556 74 D HA 0.164 4.818 4.640 0.023 0.000 0.237 74 D C -1.061 175.262 176.300 0.039 0.000 1.296 74 D CA 0.066 54.096 54.000 0.049 0.000 0.807 74 D CB 0.868 41.699 40.800 0.052 0.000 1.084 74 D HN 0.047 8.393 8.370 0.153 0.116 0.510 75 D N -2.705 117.728 120.400 0.055 0.000 3.333 75 D HA 0.095 4.734 4.640 -0.001 0.000 0.281 75 D C 0.161 176.471 176.300 0.017 0.000 1.578 75 D CA 0.746 54.754 54.000 0.012 0.000 0.857 75 D CB 0.109 40.897 40.800 -0.021 0.000 1.603 75 D HN 0.020 8.383 8.370 0.095 0.064 0.508 76 M N -2.555 117.088 119.600 0.071 0.000 2.419 76 M HA 0.366 4.918 4.480 0.119 0.000 0.264 76 M C -1.838 174.492 176.300 0.049 0.000 1.082 76 M CA 4.274 59.635 55.300 0.102 0.000 1.119 76 M CB -1.916 30.770 32.600 0.145 0.000 1.398 76 M HN 0.005 8.339 8.290 0.073 0.000 0.453 77 P HA -0.224 4.208 4.420 0.018 0.000 0.222 77 P C -0.117 177.200 177.300 0.028 0.000 1.142 77 P CA 2.517 65.627 63.100 0.017 0.000 0.788 77 P CB -0.630 31.069 31.700 -0.002 0.000 0.767 78 N N -3.328 115.383 118.700 0.019 0.000 2.387 78 N HA -0.082 4.681 4.740 0.038 0.000 0.176 78 N C 2.230 177.753 175.510 0.022 0.000 1.022 78 N CA 1.930 54.992 53.050 0.020 0.000 0.883 78 N CB -0.278 38.209 38.487 -0.001 0.000 1.019 78 N HN -0.651 7.676 8.380 0.008 0.058 0.435 79 A N 1.547 124.376 122.820 0.015 0.000 1.897 79 A HA -0.033 4.297 4.320 0.017 0.000 0.215 79 A C 1.384 179.001 177.584 0.054 0.000 1.181 79 A CA 2.561 54.614 52.037 0.028 0.000 0.620 79 A CB -0.296 18.723 19.000 0.033 0.000 0.821 79 A HN -0.680 7.392 8.150 0.007 0.081 0.443 80 L N -4.665 116.595 121.223 0.062 0.000 2.627 80 L HA 0.087 4.468 4.340 0.070 0.000 0.232 80 L C 0.723 177.632 176.870 0.064 0.000 1.150 80 L CA -0.147 54.732 54.840 0.065 0.000 0.917 80 L CB -1.337 40.760 42.059 0.062 0.000 1.104 80 L HN 0.401 8.667 8.230 0.060 0.000 0.445 81 S N 0.894 116.631 115.700 0.061 0.000 2.423 81 S HA -0.284 4.230 4.470 0.073 0.000 0.231 81 S C 1.058 175.704 174.600 0.078 0.000 1.014 81 S CA 3.184 61.426 58.200 0.070 0.000 0.965 81 S CB -0.030 63.213 63.200 0.071 0.000 0.785 81 S HN -0.585 7.532 8.310 0.054 0.225 0.495 82 A N 1.009 123.873 122.820 0.073 0.000 1.873 82 A HA -0.231 4.128 4.320 0.065 0.000 0.215 82 A C 1.789 179.445 177.584 0.119 0.000 1.186 82 A CA 3.004 55.087 52.037 0.076 0.000 0.616 82 A CB -1.011 18.025 19.000 0.061 0.000 0.823 82 A HN -0.638 7.524 8.150 0.065 0.028 0.442 83 L N -2.890 118.418 121.223 0.142 0.000 2.021 83 L HA -0.499 4.049 4.340 0.347 0.000 0.215 83 L C 2.451 179.524 176.870 0.339 0.000 1.074 83 L CA 2.991 57.985 54.840 0.257 0.000 0.760 83 L CB -1.047 41.089 42.059 0.129 0.000 0.889 83 L HN -0.251 8.045 8.230 0.109 0.000 0.433 84 S N -1.345 114.459 115.700 0.173 0.000 2.419 84 S HA -0.319 4.408 4.470 0.148 -0.168 0.233 84 S C 1.809 176.507 174.600 0.164 0.000 1.016 84 S CA 3.258 61.547 58.200 0.149 0.000 0.974 84 S CB -0.489 62.765 63.200 0.091 0.000 0.786 84 S HN -0.297 8.088 8.310 0.122 -0.001 0.492 85 D N 2.026 122.513 120.400 0.146 0.000 2.234 85 D HA -0.119 4.614 4.640 0.155 0.000 0.205 85 D C 1.976 178.346 176.300 0.116 0.000 0.962 85 D CA 2.574 56.652 54.000 0.131 0.000 0.855 85 D CB 0.352 41.203 40.800 0.085 0.000 0.951 85 D HN -0.070 8.221 8.370 0.136 0.161 0.500 86 L N -1.682 119.600 121.223 0.098 0.000 2.209 86 L HA -0.089 4.227 4.340 -0.040 0.000 0.207 86 L C 0.875 177.660 176.870 -0.142 0.000 1.094 86 L CA 2.406 57.218 54.840 -0.046 0.000 0.790 86 L CB 0.490 42.473 42.059 -0.127 0.000 0.932 86 L HN -0.270 7.926 8.230 0.160 0.131 0.447 87 H N -3.868 115.236 119.070 0.056 0.000 2.547 87 H HA 0.136 4.719 4.556 0.046 0.000 0.272 87 H C 0.339 175.700 175.328 0.054 0.000 0.971 87 H CA 2.005 58.084 56.048 0.052 0.000 1.245 87 H CB 0.594 30.389 29.762 0.054 0.000 1.440 87 H HN 0.010 8.496 8.280 0.344 0.000 0.540 88 A N -2.576 120.348 122.820 0.174 0.000 1.944 88 A HA 0.061 4.435 4.320 0.090 0.000 0.207 88 A C -0.215 177.432 177.584 0.106 0.000 1.265 88 A CA 1.050 53.152 52.037 0.108 0.000 0.712 88 A CB 0.913 19.960 19.000 0.079 0.000 0.915 88 A HN -0.508 7.664 8.150 0.190 0.092 0.470 89 H N -1.897 117.187 119.070 0.022 0.000 2.567 89 H HA -0.014 4.543 4.556 0.001 0.000 0.294 89 H C -1.123 174.204 175.328 -0.002 0.000 1.050 89 H CA -0.122 55.928 56.048 0.002 0.000 1.168 89 H CB -0.099 29.656 29.762 -0.010 0.000 1.422 89 H HN -0.694 7.602 8.280 0.204 0.107 0.562 90 K N -2.278 118.208 120.400 0.143 0.000 2.622 90 K HA -0.016 4.348 4.320 0.074 0.000 0.273 90 K C -1.011 175.605 176.600 0.027 0.000 0.957 90 K CA -0.143 56.179 56.287 0.058 0.000 0.861 90 K CB 2.029 34.526 32.500 -0.006 0.000 1.405 90 K HN -0.730 7.498 8.250 0.125 0.097 0.406 91 L N 0.468 121.709 121.223 0.030 0.000 4.977 91 L HA -0.398 3.977 4.340 0.059 0.000 0.398 91 L C -0.570 176.372 176.870 0.119 0.000 0.818 91 L CA 1.971 56.844 54.840 0.055 0.000 2.090 91 L CB -0.176 41.877 42.059 -0.011 0.000 1.320 91 L HN 0.837 9.086 8.230 0.031 0.000 0.615 92 R N -6.367 114.188 120.500 0.091 0.000 3.701 92 R HA -0.437 3.950 4.340 0.078 0.000 0.276 92 R C -0.493 175.865 176.300 0.098 0.000 1.150 92 R CA 0.544 56.701 56.100 0.094 0.000 0.763 92 R CB -2.748 27.609 30.300 0.097 0.000 1.147 92 R HN 0.082 8.238 8.270 0.076 0.159 0.489 93 V N -1.247 118.717 119.914 0.084 0.000 3.549 93 V HA -0.306 3.750 4.120 -0.107 0.000 0.300 93 V C -0.626 175.453 176.094 -0.024 0.000 1.154 93 V CA 1.029 63.320 62.300 -0.014 0.000 1.268 93 V CB 1.032 32.859 31.823 0.007 0.000 1.054 93 V HN -0.371 7.826 8.190 0.084 0.044 0.501 94 D N 2.421 122.759 120.400 -0.104 0.000 2.454 94 D HA 0.357 4.989 4.640 -0.012 0.000 0.225 94 D C -1.193 175.093 176.300 -0.024 0.000 1.081 94 D CA -2.902 51.068 54.000 -0.050 0.000 0.864 94 D CB -0.222 40.536 40.800 -0.070 0.000 1.040 94 D HN -0.001 8.231 8.370 -0.229 0.000 0.517 95 P HA -0.222 4.260 4.420 0.103 0.000 0.223 95 P C 0.765 178.106 177.300 0.068 0.000 1.140 95 P CA 1.497 64.637 63.100 0.068 0.000 0.783 95 P CB -0.097 31.633 31.700 0.050 0.000 0.759 96 V N -1.686 118.240 119.914 0.020 0.000 2.794 96 V HA -0.402 3.734 4.120 0.027 0.000 0.260 96 V C 1.964 178.072 176.094 0.023 0.000 1.103 96 V CA 3.044 65.355 62.300 0.018 0.000 1.125 96 V CB -0.697 31.124 31.823 -0.003 0.000 0.702 96 V HN -0.004 8.084 8.190 0.002 0.103 0.494 97 N N 0.211 118.912 118.700 0.001 0.000 2.409 97 N HA -0.185 4.519 4.740 -0.059 0.000 0.179 97 N C 1.601 177.105 175.510 -0.011 0.000 1.032 97 N CA 2.431 55.453 53.050 -0.046 0.000 0.898 97 N CB -0.091 38.324 38.487 -0.119 0.000 0.971 97 N HN -0.353 7.958 8.380 -0.005 0.066 0.441 98 F N 1.892 121.792 119.950 -0.085 0.000 2.141 98 F HA -0.445 4.030 4.527 -0.086 0.000 0.300 98 F C 0.664 176.396 175.800 -0.114 0.000 1.079 98 F CA 3.955 61.901 58.000 -0.090 0.000 1.264 98 F CB 0.182 39.133 39.000 -0.082 0.000 1.011 98 F HN 0.720 8.961 8.300 0.184 0.169 0.487 99 K N -2.588 117.915 120.400 0.171 0.000 2.283 99 K HA -0.308 4.030 4.320 0.031 0.000 0.202 99 K C 1.415 178.017 176.600 0.003 0.000 1.048 99 K CA 2.452 58.782 56.287 0.072 0.000 0.948 99 K CB -0.120 32.453 32.500 0.121 0.000 0.742 99 K HN -0.671 7.659 8.250 0.166 0.019 0.458 100 L N -0.822 120.390 121.223 -0.017 0.000 2.062 100 L HA -0.154 4.234 4.340 0.081 0.000 0.202 100 L C 1.965 178.776 176.870 -0.098 0.000 1.079 100 L CA 2.987 57.812 54.840 -0.026 0.000 0.755 100 L CB -0.054 41.949 42.059 -0.093 0.000 0.913 100 L HN 0.426 8.454 8.230 -0.025 0.187 0.445 101 L N -2.062 119.051 121.223 -0.182 0.000 2.261 101 L HA -0.398 3.866 4.340 -0.128 0.000 0.216 101 L C 1.375 178.113 176.870 -0.220 0.000 1.114 101 L CA 3.117 57.838 54.840 -0.198 0.000 0.777 101 L CB -0.452 41.449 42.059 -0.262 0.000 0.910 101 L HN -0.408 7.703 8.230 -0.199 0.000 0.440 102 S N 0.026 115.544 115.700 -0.304 0.000 2.345 102 S HA -0.311 4.009 4.470 -0.251 0.000 0.220 102 S C 1.610 176.081 174.600 -0.215 0.000 1.031 102 S CA 3.342 61.363 58.200 -0.299 0.000 0.996 102 S CB -0.511 62.495 63.200 -0.323 0.000 0.882 102 S HN -0.326 7.760 8.310 -0.304 0.042 0.445 103 H N 1.785 120.867 119.070 0.020 0.000 2.470 103 H HA -0.003 4.597 4.556 0.074 0.000 0.289 103 H C 2.091 177.437 175.328 0.029 0.000 1.033 103 H CA 2.662 58.736 56.048 0.043 0.000 1.331 103 H CB -0.125 29.658 29.762 0.036 0.000 1.414 103 H HN -0.856 7.200 8.280 -0.373 0.000 0.545 104 C N -0.005 119.351 119.300 0.092 0.000 2.393 104 C HA -0.441 4.060 4.460 0.068 0.000 0.276 104 C C 1.225 176.258 174.990 0.072 0.000 1.215 104 C CA 4.978 64.033 59.018 0.061 0.000 1.743 104 C CB -1.815 25.935 27.740 0.017 0.000 2.044 104 C HN 0.576 8.727 8.230 0.038 0.102 0.464 105 L N -2.104 119.157 121.223 0.064 0.000 2.081 105 L HA -0.378 4.020 4.340 0.097 0.000 0.212 105 L C 2.429 179.341 176.870 0.071 0.000 1.080 105 L CA 3.396 58.285 54.840 0.081 0.000 0.754 105 L CB -0.394 41.716 42.059 0.085 0.000 0.893 105 L HN -0.680 7.571 8.230 0.035 0.000 0.433 106 L N -3.109 118.166 121.223 0.086 0.000 2.109 106 L HA -0.280 4.072 4.340 0.020 0.000 0.207 106 L C 2.380 179.275 176.870 0.042 0.000 1.086 106 L CA 2.561 57.438 54.840 0.063 0.000 0.760 106 L CB -0.424 41.718 42.059 0.138 0.000 0.910 106 L HN -0.593 7.593 8.230 0.109 0.110 0.437 107 V N -1.049 118.905 119.914 0.066 0.000 2.788 107 V HA -0.270 3.870 4.120 0.034 0.000 0.251 107 V C 1.937 178.060 176.094 0.048 0.000 1.068 107 V CA 3.174 65.503 62.300 0.048 0.000 1.090 107 V CB -0.267 31.588 31.823 0.053 0.000 0.710 107 V HN 0.064 8.218 8.190 0.091 0.090 0.467 108 T N 1.798 116.390 114.554 0.062 0.000 2.852 108 T HA -0.050 4.471 4.350 0.088 -0.118 0.256 108 T C 2.006 176.756 174.700 0.085 0.000 1.038 108 T CA 3.352 65.503 62.100 0.086 0.000 1.141 108 T CB 0.357 69.288 68.868 0.106 0.000 0.869 108 T HN 0.321 8.489 8.240 0.066 0.112 0.439 109 L N -0.020 121.218 121.223 0.026 0.000 2.275 109 L HA -0.249 4.000 4.340 -0.152 0.000 0.215 109 L C 1.501 178.348 176.870 -0.038 0.000 1.119 109 L CA 2.433 57.220 54.840 -0.087 0.000 0.790 109 L CB -0.589 41.371 42.059 -0.165 0.000 0.919 109 L HN -0.089 8.054 8.230 0.031 0.107 0.443 110 A N 0.075 122.889 122.820 -0.011 0.000 1.917 110 A HA -0.328 3.968 4.320 -0.039 0.000 0.219 110 A C 0.795 178.363 177.584 -0.028 0.000 1.182 110 A CA 2.446 54.470 52.037 -0.021 0.000 0.633 110 A CB -0.994 18.000 19.000 -0.010 0.000 0.819 110 A HN -0.474 7.539 8.150 0.004 0.139 0.448 111 A N -3.984 118.838 122.820 0.004 0.000 2.272 111 A HA -0.224 4.022 4.320 -0.123 0.000 0.213 111 A C 0.227 177.597 177.584 -0.357 0.000 1.183 111 A CA 1.871 53.851 52.037 -0.096 0.000 0.719 111 A CB 0.009 19.019 19.000 0.018 0.000 0.771 111 A HN -0.267 7.908 8.150 0.049 0.004 0.484 112 H N -4.466 114.554 119.070 -0.083 0.000 4.628 112 H HA 0.096 4.609 4.556 -0.072 0.000 0.104 112 H C -0.896 174.345 175.328 -0.146 0.000 1.244 112 H CA 0.517 56.497 56.048 -0.114 0.000 0.821 112 H CB 3.523 33.190 29.762 -0.158 0.000 1.330 112 H HN 0.196 8.237 8.280 0.029 0.256 0.172 113 L N 0.949 122.130 121.223 -0.069 0.000 2.471 113 L HA 0.545 4.848 4.340 -0.062 0.000 0.263 113 L C -2.133 174.658 176.870 -0.132 0.000 0.985 113 L CA -2.046 52.733 54.840 -0.101 0.000 0.868 113 L CB 1.724 43.719 42.059 -0.106 0.000 1.203 113 L HN -0.271 7.871 8.230 -0.146 0.000 0.429 114 P HA 0.060 4.425 4.420 -0.092 0.000 0.194 114 P C 0.195 177.446 177.300 -0.082 0.000 1.105 114 P CA 0.627 63.674 63.100 -0.090 0.000 0.797 114 P CB 0.934 32.578 31.700 -0.092 0.000 0.687 115 A N -1.676 121.070 122.820 -0.123 0.000 1.840 115 A HA -0.245 4.025 4.320 -0.083 0.000 0.214 115 A C 0.149 177.722 177.584 -0.018 0.000 1.198 115 A CA 1.699 53.669 52.037 -0.111 0.000 0.608 115 A CB -0.134 18.721 19.000 -0.242 0.000 0.839 115 A HN 0.026 8.083 8.150 -0.154 0.000 0.443 116 E N -7.587 112.625 120.200 0.021 0.000 4.248 116 E HA -0.165 4.221 4.350 0.060 0.000 0.428 116 E C -0.485 176.236 176.600 0.201 0.000 0.515 116 E CA 0.690 57.136 56.400 0.076 0.000 1.510 116 E CB -1.186 28.546 29.700 0.054 0.000 1.988 116 E HN -0.002 8.367 8.360 0.016 0.000 0.295 117 F N -3.066 116.864 119.950 -0.033 0.000 2.937 117 F HA -0.181 4.337 4.527 -0.013 0.000 0.290 117 F C -1.586 174.218 175.800 0.006 0.000 0.802 117 F CA 2.257 60.249 58.000 -0.014 0.000 1.336 117 F CB -0.522 38.469 39.000 -0.014 0.000 1.438 117 F HN -0.308 7.973 8.300 0.086 0.071 0.469 118 T N -1.849 112.707 114.554 0.004 0.000 2.771 118 T HA 0.312 4.678 4.350 0.027 0.000 0.281 118 T C -1.534 173.137 174.700 -0.049 0.000 0.982 118 T CA -3.301 58.800 62.100 0.002 0.000 0.978 118 T CB 1.357 70.249 68.868 0.039 0.000 0.930 118 T HN -0.401 7.844 8.240 0.007 0.000 0.447 119 P HA -0.139 4.225 4.420 -0.093 0.000 0.280 119 P C -1.334 175.957 177.300 -0.015 0.000 1.359 119 P CA 1.297 64.361 63.100 -0.060 0.000 0.744 119 P CB -1.259 30.413 31.700 -0.047 0.000 1.236 120 A N -4.634 118.191 122.820 0.009 0.000 1.996 120 A HA 0.075 4.410 4.320 0.024 0.000 0.185 120 A C 1.070 178.687 177.584 0.055 0.000 1.803 120 A CA 0.759 52.813 52.037 0.029 0.000 1.335 120 A CB 1.082 20.096 19.000 0.025 0.000 1.486 120 A HN 0.200 8.166 8.150 0.006 0.189 0.408 121 V N 2.133 122.079 119.914 0.054 0.000 2.287 121 V HA -0.733 3.422 4.120 0.058 0.000 0.248 121 V C 0.121 176.285 176.094 0.117 0.000 1.053 121 V CA 5.027 67.366 62.300 0.065 0.000 1.027 121 V CB 0.074 31.923 31.823 0.044 0.000 0.646 121 V HN 0.518 8.640 8.190 0.037 0.090 0.447 122 H N -1.505 117.566 119.070 0.002 0.000 2.394 122 H HA -0.406 4.164 4.556 0.023 0.000 0.297 122 H C 1.285 176.631 175.328 0.029 0.000 1.113 122 H CA 2.563 58.617 56.048 0.011 0.000 1.277 122 H CB 0.215 29.969 29.762 -0.014 0.000 1.370 122 H HN -0.595 7.772 8.280 0.146 0.000 0.506 123 A N -3.930 118.981 122.820 0.151 0.000 2.123 123 A HA -0.054 4.295 4.320 0.049 0.000 0.214 123 A C 1.278 178.922 177.584 0.099 0.000 1.152 123 A CA 1.826 53.908 52.037 0.075 0.000 0.728 123 A CB -0.609 18.410 19.000 0.032 0.000 0.814 123 A HN -0.248 7.864 8.150 0.136 0.120 0.464 124 S N 1.667 117.430 115.700 0.106 0.000 2.344 124 S HA -0.324 4.220 4.470 0.124 0.000 0.217 124 S C 1.919 176.598 174.600 0.131 0.000 1.033 124 S CA 3.631 61.895 58.200 0.106 0.000 1.017 124 S CB -0.245 62.991 63.200 0.060 0.000 0.941 124 S HN -0.071 8.117 8.310 0.106 0.186 0.430 125 L N -0.870 120.412 121.223 0.098 0.000 2.376 125 L HA -0.197 4.177 4.340 0.055 0.000 0.219 125 L C 1.177 178.129 176.870 0.137 0.000 1.133 125 L CA 2.574 57.468 54.840 0.091 0.000 0.816 125 L CB -0.224 41.879 42.059 0.074 0.000 0.933 125 L HN -0.671 7.617 8.230 0.096 0.000 0.449 126 D N -2.340 118.146 120.400 0.143 0.000 2.162 126 D HA -0.085 4.619 4.640 0.107 0.000 0.205 126 D C 1.207 177.569 176.300 0.104 0.000 0.964 126 D CA 2.675 56.746 54.000 0.119 0.000 0.847 126 D CB 0.812 41.677 40.800 0.108 0.000 0.988 126 D HN -0.488 7.843 8.370 0.149 0.128 0.480 127 K N -1.164 119.297 120.400 0.101 0.000 2.168 127 K HA -0.053 4.287 4.320 0.032 0.000 0.201 127 K C 1.692 178.337 176.600 0.076 0.000 1.049 127 K CA 1.165 57.489 56.287 0.063 0.000 0.974 127 K CB -0.082 32.442 32.500 0.040 0.000 0.792 127 K HN 0.138 8.319 8.250 0.112 0.136 0.463 128 F N 2.193 122.137 119.950 -0.010 0.000 2.287 128 F HA -0.369 4.138 4.527 -0.033 0.000 0.301 128 F C 0.912 176.703 175.800 -0.015 0.000 1.069 128 F CA 3.087 61.069 58.000 -0.030 0.000 1.372 128 F CB 0.069 39.033 39.000 -0.060 0.000 1.056 128 F HN 0.376 8.715 8.300 0.257 0.115 0.523 129 L N -2.511 118.824 121.223 0.186 0.000 2.362 129 L HA -0.404 4.081 4.340 0.241 0.000 0.219 129 L C 1.124 178.009 176.870 0.024 0.000 1.134 129 L CA 1.434 56.389 54.840 0.191 0.000 0.807 129 L CB -0.808 41.438 42.059 0.312 0.000 0.927 129 L HN -0.340 7.954 8.230 0.207 0.060 0.447 130 A N -0.458 122.314 122.820 -0.081 0.000 1.940 130 A HA -0.360 3.862 4.320 -0.164 0.000 0.219 130 A C 1.843 179.306 177.584 -0.201 0.000 1.176 130 A CA 3.630 55.576 52.037 -0.151 0.000 0.631 130 A CB -0.696 18.221 19.000 -0.137 0.000 0.814 130 A HN 0.978 8.883 8.150 -0.053 0.213 0.446 131 S N -2.453 113.060 115.700 -0.313 0.000 2.446 131 S HA -0.146 4.182 4.470 -0.236 0.000 0.225 131 S C 1.907 176.380 174.600 -0.212 0.000 1.016 131 S CA 3.236 61.240 58.200 -0.326 0.000 0.943 131 S CB 0.315 63.178 63.200 -0.562 0.000 0.786 131 S HN -0.466 7.480 8.310 -0.420 0.112 0.508 132 V N 3.250 123.076 119.914 -0.147 0.000 2.878 132 V HA -0.134 3.988 4.120 0.003 0.000 0.250 132 V C 1.888 178.029 176.094 0.077 0.000 1.075 132 V CA 3.075 65.387 62.300 0.019 0.000 1.096 132 V CB -0.304 31.599 31.823 0.134 0.000 0.724 132 V HN -0.780 7.157 8.190 -0.186 0.142 0.467 133 S N -0.266 115.448 115.700 0.023 0.000 2.425 133 S HA -0.103 4.398 4.470 0.052 0.000 0.225 133 S C 1.880 176.375 174.600 -0.174 0.000 1.024 133 S CA 3.562 61.665 58.200 -0.161 0.000 0.951 133 S CB -0.103 62.674 63.200 -0.706 0.000 0.796 133 S HN 0.817 8.905 8.310 -0.022 0.208 0.498 134 T N 3.417 117.884 114.554 -0.145 0.000 2.857 134 T HA -0.277 3.997 4.350 -0.127 0.000 0.266 134 T C 1.013 175.674 174.700 -0.064 0.000 1.048 134 T CA 4.458 66.489 62.100 -0.115 0.000 1.139 134 T CB 0.188 68.987 68.868 -0.115 0.000 0.874 134 T HN -0.484 7.670 8.240 -0.144 0.000 0.455 135 V N -1.393 118.493 119.914 -0.047 0.000 2.871 135 V HA 0.029 4.146 4.120 -0.006 0.000 0.256 135 V C 1.569 177.668 176.094 0.009 0.000 1.082 135 V CA 2.148 64.442 62.300 -0.011 0.000 1.105 135 V CB -0.404 31.417 31.823 -0.004 0.000 0.713 135 V HN -0.760 7.395 8.190 -0.059 0.000 0.473 136 L N -1.163 120.061 121.223 0.001 0.000 2.395 136 L HA 0.027 4.371 4.340 0.006 0.000 0.218 136 L C -0.039 176.836 176.870 0.007 0.000 1.130 136 L CA 1.651 56.493 54.840 0.003 0.000 0.826 136 L CB 0.339 42.410 42.059 0.020 0.000 0.941 136 L HN -0.672 7.410 8.230 -0.010 0.143 0.451 137 T N -3.252 111.296 114.554 -0.009 0.000 3.672 137 T HA 0.114 4.478 4.350 0.023 0.000 0.296 137 T C -1.394 173.306 174.700 0.000 0.000 0.979 137 T CA -1.804 60.293 62.100 -0.004 0.000 1.013 137 T CB -0.376 68.470 68.868 -0.036 0.000 1.184 137 T HN -0.850 7.209 8.240 -0.027 0.165 0.477 138 S N 2.531 118.242 115.700 0.020 0.000 2.593 138 S HA -0.199 4.321 4.470 0.002 -0.048 0.300 138 S C 0.232 174.868 174.600 0.061 0.000 1.267 138 S CA 1.558 59.777 58.200 0.033 0.000 1.065 138 S CB 0.495 63.733 63.200 0.064 0.000 0.807 138 S HN -0.572 7.754 8.310 0.027 0.000 0.499 139 K N 4.304 124.729 120.400 0.042 0.000 2.486 139 K HA -0.129 4.221 4.320 0.051 0.000 0.194 139 K C -0.267 176.423 176.600 0.151 0.000 1.033 139 K CA -0.139 56.184 56.287 0.059 0.000 1.004 139 K CB 0.054 32.565 32.500 0.018 0.000 0.798 139 K HN -0.108 8.149 8.250 0.012 0.000 0.495 140 Y N -1.882 118.406 120.300 -0.020 0.000 2.798 140 Y HA -0.259 4.284 4.550 -0.012 0.000 0.088 140 Y C -1.008 174.883 175.900 -0.016 0.000 1.901 140 Y CA -0.231 57.860 58.100 -0.014 0.000 1.157 140 Y CB -0.826 37.629 38.460 -0.009 0.000 1.804 140 Y HN -0.207 8.079 8.280 0.114 0.063 0.304 141 R N 0.000 120.355 120.500 -0.242 0.000 2.786 141 R HA 0.000 4.301 4.340 -0.065 0.000 0.208 141 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 141 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 141 R HN 0.000 8.096 8.270 -0.289 0.000 0.535