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 2k2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLHTDPATA LNTVTAYGDG YIEVNQVRFS HAIAFAPEGP VASWPVQRPA DATA SEQUENCE DITASLLQQA AGLAEVVRDP LAFLDEPEAG AGARPANAPE VLLVGTGRRQ DATA SEQUENCE HLLGPEQVRP LLAMGVGVEA MDTQAAARTY NILMAEGRRV VVALLPDGDS DATA SEQUENCE LEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.442 4.480 -0.063 0.000 0.227 1 M C 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 2.287 122.602 120.400 -0.141 0.000 2.262 2 K HA 0.186 4.433 4.320 -0.121 0.000 0.282 2 K C -0.897 175.496 176.600 -0.346 0.000 1.066 2 K CA -0.569 55.610 56.287 -0.180 0.000 0.901 2 K CB 0.443 32.864 32.500 -0.132 0.000 1.089 2 K HN -0.152 8.019 8.250 -0.132 0.000 0.476 3 L N 4.196 125.283 121.223 -0.228 0.000 2.433 3 L HA -0.009 4.170 4.340 -0.268 0.000 0.275 3 L C 0.230 176.980 176.870 -0.200 0.000 1.128 3 L CA -0.324 54.385 54.840 -0.218 0.000 0.875 3 L CB 0.121 42.123 42.059 -0.094 0.000 1.171 3 L HN 0.404 8.548 8.230 -0.143 0.000 0.463 4 H N 5.202 124.273 119.070 0.001 0.000 2.819 4 H HA 0.120 4.677 4.556 0.002 0.000 0.303 4 H C 0.183 175.512 175.328 0.002 0.000 1.058 4 H CA -0.514 55.535 56.048 0.002 0.000 1.471 4 H CB 0.250 30.013 29.762 0.001 0.000 1.480 4 H HN 0.352 8.421 8.280 -0.353 0.000 0.517 5 T N 5.776 120.395 114.554 0.109 0.000 2.794 5 T HA -0.004 4.378 4.350 0.052 0.000 0.304 5 T C -0.766 173.970 174.700 0.059 0.000 0.973 5 T CA -0.003 62.135 62.100 0.063 0.000 0.972 5 T CB 0.334 69.226 68.868 0.040 0.000 0.952 5 T HN 0.195 8.502 8.240 0.112 0.000 0.509 6 D N 8.427 128.857 120.400 0.051 0.000 2.365 6 D HA 0.235 4.893 4.640 0.031 0.000 0.237 6 D C -1.740 174.574 176.300 0.024 0.000 1.190 6 D CA -1.536 52.484 54.000 0.034 0.000 0.867 6 D CB 0.785 41.602 40.800 0.029 0.000 1.050 6 D HN 0.182 8.583 8.370 0.052 0.000 0.491 7 P HA 0.125 4.556 4.420 0.019 0.000 0.287 7 P C -1.722 175.587 177.300 0.016 0.000 1.294 7 P CA -0.592 62.520 63.100 0.019 0.000 0.776 7 P CB 0.625 32.337 31.700 0.020 0.000 0.889 8 A N 5.260 128.089 122.820 0.015 0.000 2.260 8 A HA 0.374 4.701 4.320 0.013 0.000 0.308 8 A C 0.519 178.114 177.584 0.019 0.000 1.254 8 A CA -0.589 51.456 52.037 0.014 0.000 0.874 8 A CB 1.405 20.410 19.000 0.010 0.000 1.153 8 A HN 0.197 8.356 8.150 0.014 0.000 0.527 9 T N 3.472 118.038 114.554 0.020 0.000 3.163 9 T HA -0.243 4.124 4.350 0.028 0.000 0.260 9 T C 0.376 175.096 174.700 0.033 0.000 1.156 9 T CA 1.325 63.440 62.100 0.026 0.000 1.072 9 T CB -0.116 68.766 68.868 0.022 0.000 0.937 9 T HN 0.579 8.829 8.240 0.017 0.000 0.528 10 A N -1.428 121.409 122.820 0.029 0.000 2.169 10 A HA -0.043 4.302 4.320 0.042 0.000 0.212 10 A C -0.252 177.357 177.584 0.042 0.000 1.153 10 A CA 0.414 52.471 52.037 0.034 0.000 0.756 10 A CB 0.267 19.280 19.000 0.022 0.000 0.813 10 A HN -0.368 7.716 8.150 0.022 0.080 0.471 11 L N -0.417 120.828 121.223 0.036 0.000 2.387 11 L HA 0.063 4.411 4.340 0.014 0.000 0.267 11 L C -0.998 175.924 176.870 0.086 0.000 1.197 11 L CA -1.363 53.497 54.840 0.034 0.000 1.070 11 L CB -2.631 39.434 42.059 0.010 0.000 1.349 11 L HN -0.543 7.544 8.230 0.030 0.161 0.422 12 N N 6.662 125.456 118.700 0.157 0.000 2.400 12 N HA -0.023 4.802 4.740 0.143 0.000 0.267 12 N C -0.883 174.846 175.510 0.365 0.000 1.208 12 N CA 0.344 53.538 53.050 0.239 0.000 0.951 12 N CB 0.206 38.895 38.487 0.338 0.000 1.227 12 N HN -0.143 8.329 8.380 0.154 0.000 0.488 13 T N 3.606 118.295 114.554 0.224 0.000 2.907 13 T HA 0.297 4.908 4.350 0.434 0.000 0.292 13 T C -0.961 173.836 174.700 0.163 0.000 1.043 13 T CA -0.889 61.364 62.100 0.255 0.000 1.003 13 T CB 3.695 72.655 68.868 0.152 0.000 1.084 13 T HN -0.411 7.909 8.240 0.133 0.000 0.483 14 V N 4.764 124.800 119.914 0.204 0.000 2.479 14 V HA -0.141 4.122 4.120 0.058 -0.108 0.281 14 V C 0.772 176.933 176.094 0.113 0.000 1.031 14 V CA 0.865 63.247 62.300 0.136 0.000 1.038 14 V CB -0.092 31.851 31.823 0.200 0.000 0.981 14 V HN 0.488 8.855 8.190 0.295 0.000 0.478 15 T N 5.832 120.433 114.554 0.079 0.000 3.054 15 T HA -0.017 4.376 4.350 0.071 0.000 0.259 15 T C -0.334 174.419 174.700 0.088 0.000 1.092 15 T CA 0.004 62.147 62.100 0.072 0.000 1.121 15 T CB 0.654 69.549 68.868 0.046 0.000 0.912 15 T HN 0.584 8.859 8.240 0.057 0.000 0.489 16 A N 0.225 123.112 122.820 0.112 0.000 2.577 16 A HA 0.191 4.592 4.320 0.135 0.000 0.297 16 A C -2.239 175.440 177.584 0.158 0.000 1.060 16 A CA 0.012 52.132 52.037 0.139 0.000 0.697 16 A CB 1.500 20.586 19.000 0.143 0.000 1.281 16 A HN -0.629 7.556 8.150 0.107 0.029 0.402 17 Y N 3.349 123.648 120.300 -0.002 0.000 2.174 17 Y HA -0.183 4.346 4.550 -0.035 0.000 0.273 17 Y C 0.190 175.941 175.900 -0.248 0.000 1.087 17 Y CA 2.283 60.342 58.100 -0.069 0.000 1.078 17 Y CB 0.664 39.086 38.460 -0.063 0.000 1.010 17 Y HN 0.576 9.000 8.280 0.239 0.000 0.478 18 G N -5.288 103.430 108.800 -0.138 0.000 2.730 18 G HA2 -0.297 3.481 3.960 -0.303 0.000 0.686 18 G HA3 -0.297 2.709 3.960 -1.591 0.000 0.686 18 G C -2.086 172.440 174.900 -0.624 0.000 1.343 18 G CA -0.837 43.865 45.100 -0.663 0.000 0.826 18 G HN -0.302 8.066 8.290 0.130 0.000 0.582 19 D N 3.074 123.161 120.400 -0.522 0.000 2.392 19 D HA -0.023 4.500 4.640 -0.195 0.000 0.228 19 D C -0.047 176.153 176.300 -0.167 0.000 1.074 19 D CA 0.421 54.281 54.000 -0.233 0.000 0.838 19 D CB 0.308 41.075 40.800 -0.056 0.000 1.067 19 D HN 0.050 8.160 8.370 -0.433 0.000 0.511 20 G N 2.033 110.740 108.800 -0.156 0.000 2.176 20 G HA2 -0.348 3.586 3.960 -0.045 0.000 0.232 20 G HA3 -0.348 3.645 3.960 0.054 0.000 0.232 20 G C -2.893 172.083 174.900 0.127 0.000 0.986 20 G CA 0.356 45.452 45.100 -0.008 0.000 0.643 20 G HN 0.420 8.592 8.290 -0.198 0.000 0.522 21 Y N -6.994 113.283 120.300 -0.037 0.000 2.750 21 Y HA 0.611 5.253 4.550 -0.009 -0.098 0.335 21 Y C -3.288 172.548 175.900 -0.107 0.000 1.252 21 Y CA -2.549 55.535 58.100 -0.027 0.000 1.064 21 Y CB 2.132 40.609 38.460 0.028 0.000 1.321 21 Y HN -0.957 6.992 8.280 -0.457 0.056 0.451 22 I N -1.636 118.993 120.570 0.097 0.000 2.512 22 I HA 0.436 4.730 4.170 -0.211 -0.251 0.287 22 I C -1.527 174.684 176.117 0.158 0.000 1.069 22 I CA -0.999 60.282 61.300 -0.032 0.000 1.056 22 I CB 4.438 42.366 38.000 -0.120 0.000 1.229 22 I HN 0.421 8.666 8.210 0.244 0.111 0.429 23 E N 8.205 128.493 120.200 0.147 0.000 2.044 23 E HA 0.299 4.904 4.350 0.102 -0.193 0.282 23 E C -1.542 175.090 176.600 0.054 0.000 1.031 23 E CA -1.378 55.096 56.400 0.122 0.000 0.824 23 E CB 1.500 31.286 29.700 0.144 0.000 1.076 23 E HN 0.619 9.036 8.360 0.095 0.000 0.395 24 V N 6.925 126.859 119.914 0.033 0.000 2.409 24 V HA 0.166 4.242 4.120 -0.073 0.000 0.291 24 V C -0.039 176.033 176.094 -0.037 0.000 1.020 24 V CA -1.428 60.826 62.300 -0.077 0.000 0.848 24 V CB 1.630 33.224 31.823 -0.382 0.000 0.990 24 V HN 0.561 8.812 8.190 0.102 0.000 0.430 25 N N 9.494 128.174 118.700 -0.034 0.000 2.741 25 N HA -0.438 4.299 4.740 -0.005 0.000 0.250 25 N C -0.540 174.954 175.510 -0.027 0.000 1.115 25 N CA 1.107 54.146 53.050 -0.018 0.000 0.724 25 N CB -0.668 37.811 38.487 -0.012 0.000 1.090 25 N HN 0.640 9.003 8.380 -0.027 0.000 0.558 26 Q N -10.784 109.001 119.800 -0.024 0.000 2.416 26 Q HA -0.544 3.991 4.340 -0.018 -0.206 0.235 26 Q C -1.710 174.232 176.000 -0.096 0.000 0.773 26 Q CA 1.810 57.590 55.803 -0.038 0.000 1.286 26 Q CB -1.563 27.156 28.738 -0.031 0.000 1.556 26 Q HN -0.215 8.029 8.270 -0.009 0.021 0.650 27 V N 0.739 120.569 119.914 -0.140 0.000 2.348 27 V HA 0.013 3.948 4.120 -0.308 0.000 0.270 27 V C -1.364 174.482 176.094 -0.413 0.000 1.037 27 V CA -0.420 61.678 62.300 -0.337 0.000 0.872 27 V CB 0.226 31.770 31.823 -0.466 0.000 1.002 27 V HN -0.171 7.748 8.190 -0.087 0.219 0.464 28 R N 7.875 128.168 120.500 -0.346 0.000 2.308 28 R HA 0.068 4.560 4.340 0.001 -0.151 0.325 28 R C -0.619 175.544 176.300 -0.228 0.000 1.161 28 R CA -0.544 55.445 56.100 -0.185 0.000 1.022 28 R CB -0.789 29.356 30.300 -0.258 0.000 1.091 28 R HN 0.445 8.519 8.270 -0.327 0.000 0.497 29 F N 5.450 125.381 119.950 -0.031 0.000 2.444 29 F HA 0.084 4.574 4.527 -0.061 0.000 0.360 29 F C 0.332 176.123 175.800 -0.015 0.000 1.106 29 F CA -0.388 57.544 58.000 -0.113 0.000 1.170 29 F CB 0.338 39.147 39.000 -0.319 0.000 1.113 29 F HN 0.449 8.849 8.300 0.166 0.000 0.521 30 S N 1.973 117.827 115.700 0.257 0.000 2.685 30 S HA 0.090 4.853 4.470 0.298 -0.115 0.240 30 S C -1.637 173.144 174.600 0.302 0.000 0.967 30 S CA -0.005 58.367 58.200 0.288 0.000 1.009 30 S CB -0.432 62.950 63.200 0.303 0.000 0.776 30 S HN 0.549 9.029 8.310 0.284 0.000 0.467 31 H N -3.741 115.454 119.070 0.208 0.000 2.960 31 H HA 0.247 4.886 4.556 0.139 0.000 0.323 31 H C -2.549 172.871 175.328 0.154 0.000 1.326 31 H CA -1.414 54.736 56.048 0.170 0.000 1.124 31 H CB 1.775 31.645 29.762 0.179 0.000 1.853 31 H HN -0.884 7.272 8.280 -0.010 0.118 0.536 32 A N -1.217 121.764 122.820 0.268 0.000 2.511 32 A HA 0.320 4.875 4.320 0.072 -0.192 0.242 32 A C -0.959 176.655 177.584 0.050 0.000 1.069 32 A CA 0.489 52.643 52.037 0.194 0.000 0.763 32 A CB 0.963 20.246 19.000 0.471 0.000 1.001 32 A HN 0.014 8.394 8.150 0.383 0.000 0.498 33 I N -5.213 115.235 120.570 -0.203 0.000 2.802 33 I HA 0.977 5.139 4.170 -0.296 -0.169 0.298 33 I C -2.440 173.426 176.117 -0.418 0.000 1.176 33 I CA -2.180 58.908 61.300 -0.353 0.000 1.025 33 I CB 4.519 42.171 38.000 -0.580 0.000 1.243 33 I HN 0.234 8.330 8.210 -0.189 0.000 0.424 34 A N 2.443 124.997 122.820 -0.444 0.000 2.311 34 A HA 1.083 5.330 4.320 -0.557 -0.261 0.306 34 A C -1.850 175.595 177.584 -0.231 0.000 1.189 34 A CA -2.188 49.567 52.037 -0.470 0.000 0.791 34 A CB 2.527 21.160 19.000 -0.611 0.000 1.172 34 A HN 0.749 8.665 8.150 -0.390 0.000 0.481 35 F N 0.209 119.941 119.950 -0.363 0.000 2.613 35 F HA 1.116 5.741 4.527 -0.197 -0.216 0.314 35 F C -2.457 173.226 175.800 -0.194 0.000 1.075 35 F CA -2.914 54.935 58.000 -0.252 0.000 0.945 35 F CB 3.711 42.568 39.000 -0.238 0.000 1.310 35 F HN 0.567 8.362 8.300 -0.841 0.000 0.467 36 A N -1.069 121.800 122.820 0.082 0.000 2.527 36 A HA 0.559 4.959 4.320 0.134 0.000 0.293 36 A C -2.323 175.407 177.584 0.243 0.000 1.117 36 A CA -2.971 49.139 52.037 0.123 0.000 0.723 36 A CB 1.955 20.982 19.000 0.044 0.000 1.313 36 A HN -0.108 8.150 8.150 0.180 0.000 0.411 37 P HA -0.150 4.457 4.420 0.177 -0.081 0.213 37 P C -0.712 176.646 177.300 0.097 0.000 1.170 37 P CA 1.035 64.223 63.100 0.147 0.000 0.898 37 P CB 0.801 32.536 31.700 0.058 0.000 0.787 38 E N 0.003 120.245 120.200 0.070 0.000 2.063 38 E HA 0.147 4.528 4.350 0.051 0.000 0.265 38 E C -1.183 175.445 176.600 0.047 0.000 0.919 38 E CA -0.672 55.758 56.400 0.050 0.000 0.756 38 E CB 0.327 30.045 29.700 0.031 0.000 1.120 38 E HN 0.035 8.434 8.360 0.065 0.000 0.414 39 G N 2.532 111.362 108.800 0.050 0.000 2.337 39 G HA2 -0.054 3.923 3.960 0.029 0.000 0.298 39 G HA3 -0.054 3.924 3.960 0.031 0.000 0.298 39 G C -3.034 171.893 174.900 0.045 0.000 1.335 39 G CA -0.587 44.536 45.100 0.038 0.000 0.875 39 G HN -0.311 8.013 8.290 0.057 0.000 0.579 40 P HA 0.277 4.722 4.420 0.041 0.000 0.284 40 P C -1.272 176.045 177.300 0.029 0.000 1.292 40 P CA -1.215 61.905 63.100 0.033 0.000 0.800 40 P CB 1.251 32.967 31.700 0.025 0.000 1.188 41 V N -0.971 118.956 119.914 0.021 0.000 2.293 41 V HA 0.284 4.575 4.120 -0.010 -0.177 0.275 41 V C -0.425 175.645 176.094 -0.041 0.000 1.021 41 V CA -0.831 61.457 62.300 -0.021 0.000 0.815 41 V CB 0.145 31.939 31.823 -0.048 0.000 1.025 41 V HN 0.094 8.303 8.190 0.031 0.000 0.448 42 A N 9.269 132.043 122.820 -0.077 0.000 2.320 42 A HA 0.301 4.635 4.320 0.023 0.000 0.287 42 A C -1.150 176.412 177.584 -0.037 0.000 1.181 42 A CA -0.703 51.309 52.037 -0.040 0.000 0.831 42 A CB 1.058 20.019 19.000 -0.065 0.000 1.102 42 A HN 1.041 9.022 8.150 -0.109 0.103 0.513 43 S N 3.675 119.439 115.700 0.106 0.000 2.430 43 S HA 0.065 4.653 4.470 0.197 0.000 0.289 43 S C -0.922 173.906 174.600 0.381 0.000 1.143 43 S CA -0.718 57.627 58.200 0.242 0.000 1.067 43 S CB 0.597 63.971 63.200 0.289 0.000 0.964 43 S HN 0.361 8.743 8.310 0.119 0.000 0.485 44 W N 8.102 129.503 121.300 0.168 0.000 2.390 44 W HA 0.429 5.128 4.660 0.065 0.000 0.312 44 W C -1.398 175.197 176.519 0.128 0.000 1.123 44 W CA -3.019 54.394 57.345 0.113 0.000 1.202 44 W CB 1.038 30.544 29.460 0.076 0.000 1.251 44 W HN 0.349 8.821 8.180 0.487 0.000 0.511 45 P HA 0.029 4.471 4.420 0.037 0.000 0.255 45 P C -2.250 175.065 177.300 0.024 0.000 1.427 45 P CA -0.501 62.626 63.100 0.046 0.000 0.863 45 P CB -0.015 31.676 31.700 -0.015 0.000 1.444 46 V N -0.760 119.196 119.914 0.069 0.000 2.546 46 V HA -0.215 3.971 4.120 -0.062 -0.103 0.284 46 V C -0.423 175.740 176.094 0.115 0.000 1.050 46 V CA 0.013 62.326 62.300 0.022 0.000 0.981 46 V CB 0.968 32.774 31.823 -0.028 0.000 0.990 46 V HN -0.697 7.473 8.190 0.206 0.143 0.474 47 Q N 3.885 123.727 119.800 0.070 0.000 2.322 47 Q HA 0.280 4.689 4.340 0.115 0.000 0.250 47 Q C -0.469 175.575 176.000 0.073 0.000 0.853 47 Q CA -0.021 55.833 55.803 0.085 0.000 0.951 47 Q CB 2.793 31.573 28.738 0.069 0.000 1.114 47 Q HN 0.793 9.469 8.270 0.027 -0.390 0.523 48 R N -2.118 118.415 120.500 0.055 0.000 2.808 48 R HA 0.632 5.008 4.340 0.060 0.000 0.272 48 R C -2.130 174.207 176.300 0.063 0.000 0.995 48 R CA -2.680 53.451 56.100 0.052 0.000 0.917 48 R CB 0.809 31.127 30.300 0.030 0.000 1.217 48 R HN 0.103 8.742 8.270 0.038 -0.347 0.471 49 P HA -0.013 4.501 4.420 0.158 0.000 0.239 49 P C -0.539 176.873 177.300 0.185 0.000 1.184 49 P CA 1.770 64.954 63.100 0.140 0.000 0.760 49 P CB -0.073 31.709 31.700 0.137 0.000 0.884 50 A N -2.810 120.057 122.820 0.079 0.000 2.195 50 A HA -0.054 4.331 4.320 0.108 0.000 0.210 50 A C 0.786 178.391 177.584 0.035 0.000 1.165 50 A CA 1.186 53.258 52.037 0.058 0.000 0.806 50 A CB -0.254 18.738 19.000 -0.012 0.000 0.847 50 A HN 0.052 8.113 8.150 0.046 0.117 0.482 51 D N -1.680 118.711 120.400 -0.016 0.000 2.317 51 D HA -0.106 4.489 4.640 -0.075 0.000 0.211 51 D C 0.274 176.471 176.300 -0.172 0.000 0.966 51 D CA 1.503 55.445 54.000 -0.096 0.000 0.876 51 D CB 0.358 41.078 40.800 -0.134 0.000 0.927 51 D HN -0.367 7.854 8.370 -0.001 0.148 0.519 52 I N 0.744 121.226 120.570 -0.146 0.000 2.664 52 I HA -0.224 3.671 4.170 -0.457 0.000 0.284 52 I C -0.782 175.246 176.117 -0.149 0.000 1.154 52 I CA 1.319 62.485 61.300 -0.224 0.000 1.402 52 I CB -0.267 37.673 38.000 -0.100 0.000 1.395 52 I HN -0.320 7.810 8.210 -0.041 0.056 0.545 53 T N 4.069 118.516 114.554 -0.179 0.000 2.883 53 T HA 0.292 4.596 4.350 -0.077 0.000 0.284 53 T C 0.296 174.954 174.700 -0.070 0.000 1.041 53 T CA -2.433 59.605 62.100 -0.103 0.000 1.007 53 T CB 2.391 71.201 68.868 -0.096 0.000 1.220 53 T HN -0.623 7.452 8.240 -0.275 0.000 0.552 54 A N 0.106 122.902 122.820 -0.040 0.000 1.969 54 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 54 A C 1.992 179.576 177.584 -0.001 0.000 1.169 54 A CA 2.976 55.004 52.037 -0.014 0.000 0.635 54 A CB -0.707 18.286 19.000 -0.011 0.000 0.810 54 A HN 0.522 8.648 8.150 -0.040 0.000 0.445 55 S N -0.869 114.819 115.700 -0.020 0.000 2.356 55 S HA -0.264 4.383 4.470 0.005 -0.174 0.223 55 S C 2.002 176.607 174.600 0.008 0.000 1.032 55 S CA 3.357 61.550 58.200 -0.011 0.000 1.005 55 S CB -0.669 62.512 63.200 -0.032 0.000 0.867 55 S HN 0.018 8.288 8.310 -0.036 0.018 0.449 56 L N 0.136 121.331 121.223 -0.047 0.000 2.141 56 L HA -0.258 4.088 4.340 0.009 0.000 0.209 56 L C 1.760 178.804 176.870 0.291 0.000 1.094 56 L CA 2.461 57.278 54.840 -0.038 0.000 0.763 56 L CB -0.370 41.372 42.059 -0.528 0.000 0.908 56 L HN -0.808 7.284 8.230 -0.096 0.080 0.437 57 L N -1.513 119.829 121.223 0.199 0.000 2.083 57 L HA -0.482 4.070 4.340 0.354 0.000 0.209 57 L C 2.357 179.318 176.870 0.153 0.000 1.083 57 L CA 3.111 58.083 54.840 0.221 0.000 0.752 57 L CB -0.760 41.364 42.059 0.109 0.000 0.899 57 L HN -0.322 7.853 8.230 0.081 0.103 0.433 58 Q N -2.588 117.278 119.800 0.109 0.000 2.119 58 Q HA -0.466 3.908 4.340 0.058 0.000 0.201 58 Q C 2.500 178.558 176.000 0.098 0.000 0.972 58 Q CA 3.405 59.255 55.803 0.078 0.000 0.847 58 Q CB -0.129 28.641 28.738 0.053 0.000 0.903 58 Q HN -0.374 7.856 8.270 0.091 0.096 0.433 59 Q N -1.028 118.867 119.800 0.159 0.000 2.079 59 Q HA -0.244 4.168 4.340 0.120 0.000 0.200 59 Q C 2.824 178.918 176.000 0.158 0.000 0.974 59 Q CA 2.616 58.530 55.803 0.184 0.000 0.840 59 Q CB -0.085 28.817 28.738 0.273 0.000 0.898 59 Q HN -0.542 7.747 8.270 0.175 0.085 0.430 60 A N -1.332 121.613 122.820 0.208 0.000 2.015 60 A HA -0.245 3.930 4.320 -0.241 0.000 0.219 60 A C 1.067 178.596 177.584 -0.092 0.000 1.163 60 A CA 1.962 53.955 52.037 -0.073 0.000 0.646 60 A CB -0.714 18.191 19.000 -0.159 0.000 0.806 60 A HN 0.277 8.470 8.150 0.369 0.179 0.448 61 A N -4.455 118.358 122.820 -0.011 0.000 2.168 61 A HA -0.129 4.159 4.320 -0.053 0.000 0.215 61 A C 0.626 178.198 177.584 -0.021 0.000 1.152 61 A CA 0.236 52.258 52.037 -0.024 0.000 0.716 61 A CB -0.086 18.915 19.000 0.003 0.000 0.794 61 A HN -0.586 7.463 8.150 0.046 0.128 0.465 62 G N -1.672 107.123 108.800 -0.008 0.000 2.225 62 G HA2 -0.322 3.697 3.960 0.011 0.000 0.267 62 G HA3 -0.322 3.632 3.960 -0.011 0.000 0.267 62 G C 0.383 175.290 174.900 0.012 0.000 1.024 62 G CA 1.068 46.169 45.100 0.001 0.000 0.784 62 G HN -0.436 7.665 8.290 0.004 0.191 0.507 63 L N -0.275 120.958 121.223 0.018 0.000 1.960 63 L HA -0.157 4.191 4.340 0.013 0.000 0.209 63 L C 1.016 177.899 176.870 0.022 0.000 1.090 63 L CA 1.322 56.173 54.840 0.017 0.000 0.759 63 L CB 0.513 42.583 42.059 0.019 0.000 0.892 63 L HN -0.933 7.288 8.230 0.022 0.023 0.436 64 A N -3.805 119.031 122.820 0.027 0.000 2.303 64 A HA -0.232 4.106 4.320 0.030 0.000 0.286 64 A C -0.274 177.323 177.584 0.023 0.000 1.429 64 A CA 0.268 52.322 52.037 0.028 0.000 0.738 64 A CB -1.602 17.417 19.000 0.032 0.000 1.149 64 A HN -0.037 8.131 8.150 0.030 0.000 0.364 65 E N 1.087 121.298 120.200 0.019 0.000 2.072 65 E HA -0.242 4.116 4.350 0.012 0.000 0.190 65 E C 0.824 177.433 176.600 0.015 0.000 0.982 65 E CA 0.883 57.291 56.400 0.014 0.000 0.803 65 E CB 0.364 30.070 29.700 0.011 0.000 0.755 65 E HN 0.241 8.613 8.360 0.020 0.000 0.453 66 V N 0.958 120.884 119.914 0.019 0.000 2.385 66 V HA 0.025 4.157 4.120 0.021 0.000 0.269 66 V C -1.198 174.913 176.094 0.030 0.000 1.043 66 V CA -0.866 61.448 62.300 0.023 0.000 0.906 66 V CB 0.460 32.297 31.823 0.023 0.000 0.995 66 V HN -0.505 7.696 8.190 0.020 0.000 0.467 67 V N 8.643 128.577 119.914 0.034 0.000 2.461 67 V HA 0.052 4.195 4.120 0.037 0.000 0.275 67 V C 0.230 176.352 176.094 0.047 0.000 1.047 67 V CA 0.021 62.345 62.300 0.041 0.000 0.955 67 V CB 0.806 32.656 31.823 0.044 0.000 0.988 67 V HN 0.332 8.542 8.190 0.033 0.000 0.471 68 R N 6.059 126.584 120.500 0.042 0.000 2.075 68 R HA -0.147 4.216 4.340 0.039 0.000 0.232 68 R C -0.086 176.240 176.300 0.043 0.000 1.126 68 R CA 1.452 57.576 56.100 0.039 0.000 0.963 68 R CB 0.283 30.603 30.300 0.033 0.000 0.858 68 R HN 0.595 8.888 8.270 0.039 0.000 0.435 69 D N -0.334 120.093 120.400 0.044 0.000 2.438 69 D HA 0.262 4.929 4.640 0.044 0.000 0.257 69 D C -2.327 174.010 176.300 0.060 0.000 1.148 69 D CA -1.955 52.072 54.000 0.045 0.000 0.902 69 D CB 1.141 41.961 40.800 0.033 0.000 1.062 69 D HN -0.380 8.015 8.370 0.043 0.000 0.518 70 P HA 0.055 4.530 4.420 0.093 0.000 0.266 70 P C -0.545 176.818 177.300 0.106 0.000 1.215 70 P CA -0.066 63.105 63.100 0.119 0.000 0.763 70 P CB 0.656 32.492 31.700 0.226 0.000 0.806 71 L N 2.484 123.755 121.223 0.080 0.000 2.127 71 L HA -0.031 4.345 4.340 0.060 0.000 0.203 71 L C 1.037 177.955 176.870 0.080 0.000 1.080 71 L CA 1.012 55.891 54.840 0.066 0.000 0.768 71 L CB -0.020 42.068 42.059 0.047 0.000 0.924 71 L HN -0.033 8.239 8.230 0.069 0.000 0.444 72 A N -0.459 122.410 122.820 0.081 0.000 2.394 72 A HA 0.206 4.583 4.320 0.094 0.000 0.333 72 A C -1.529 176.120 177.584 0.108 0.000 1.397 72 A CA -1.134 50.953 52.037 0.083 0.000 0.884 72 A CB -0.291 18.734 19.000 0.042 0.000 1.147 72 A HN -0.476 7.715 8.150 0.069 0.000 0.505 73 F N 4.933 124.887 119.950 0.007 0.000 2.471 73 F HA -0.031 4.500 4.527 0.007 0.000 0.365 73 F C -1.111 174.692 175.800 0.006 0.000 1.095 73 F CA -0.254 57.750 58.000 0.006 0.000 1.174 73 F CB 0.630 39.633 39.000 0.006 0.000 1.105 73 F HN 0.137 8.598 8.300 0.268 0.000 0.535 74 L N 7.974 128.834 121.223 -0.606 0.000 2.290 74 L HA 0.151 4.332 4.340 -0.266 0.000 0.284 74 L C 0.088 176.491 176.870 -0.777 0.000 1.078 74 L CA -0.029 54.518 54.840 -0.488 0.000 0.815 74 L CB 0.712 42.592 42.059 -0.297 0.000 1.162 74 L HN 0.294 8.172 8.230 -0.587 0.000 0.435 75 D N 2.002 122.180 120.400 -0.369 0.000 2.349 75 D HA -0.180 4.318 4.640 -0.237 0.000 0.224 75 D C -0.864 175.353 176.300 -0.138 0.000 1.029 75 D CA 0.233 54.121 54.000 -0.188 0.000 0.879 75 D CB 0.382 41.197 40.800 0.025 0.000 0.906 75 D HN 0.403 8.652 8.370 -0.201 0.000 0.528 76 E N -1.870 118.228 120.200 -0.170 0.000 3.117 76 E HA -0.115 4.169 4.350 -0.110 0.000 0.156 76 E C -1.344 175.222 176.600 -0.056 0.000 1.699 76 E CA -0.062 56.273 56.400 -0.107 0.000 0.728 76 E CB -1.431 28.213 29.700 -0.093 0.000 1.091 76 E HN 0.024 8.163 8.360 -0.221 0.089 0.369 77 P HA 0.074 4.483 4.420 -0.019 0.000 0.255 77 P C -0.948 176.338 177.300 -0.023 0.000 1.248 77 P CA 0.331 63.415 63.100 -0.027 0.000 0.807 77 P CB 0.903 32.589 31.700 -0.024 0.000 1.150 78 E N -0.574 119.608 120.200 -0.029 0.000 2.408 78 E HA 0.128 4.468 4.350 -0.017 0.000 0.275 78 E C -1.691 174.895 176.600 -0.023 0.000 0.935 78 E CA -0.871 55.516 56.400 -0.023 0.000 0.775 78 E CB 2.233 31.919 29.700 -0.023 0.000 1.277 78 E HN -0.567 7.675 8.360 -0.038 0.094 0.455 79 A N 0.575 123.384 122.820 -0.017 0.000 2.630 79 A HA 0.376 4.685 4.320 -0.019 0.000 0.287 79 A C -0.036 177.541 177.584 -0.012 0.000 1.040 79 A CA -0.368 51.660 52.037 -0.015 0.000 0.971 79 A CB 0.854 19.847 19.000 -0.011 0.000 1.241 79 A HN 0.226 8.367 8.150 -0.014 0.000 0.558 80 G N 0.790 109.582 108.800 -0.013 0.000 2.624 80 G HA2 -0.050 3.905 3.960 -0.009 0.000 0.216 80 G HA3 -0.050 3.904 3.960 -0.010 0.000 0.216 80 G C -0.921 173.973 174.900 -0.011 0.000 1.274 80 G CA 0.340 45.434 45.100 -0.010 0.000 0.856 80 G HN -0.326 8.057 8.290 -0.015 -0.102 0.555 81 A N -1.426 121.386 122.820 -0.013 0.000 2.609 81 A HA 0.202 4.515 4.320 -0.011 0.000 0.291 81 A C -1.588 175.987 177.584 -0.015 0.000 1.096 81 A CA -0.128 51.902 52.037 -0.012 0.000 0.684 81 A CB 1.686 20.680 19.000 -0.009 0.000 1.282 81 A HN -0.108 8.381 8.150 -0.014 -0.348 0.412 82 G N -1.869 106.922 108.800 -0.014 0.000 2.453 82 G HA2 0.290 4.238 3.960 -0.019 0.000 0.323 82 G HA3 0.290 4.239 3.960 -0.017 0.000 0.323 82 G C -1.006 173.887 174.900 -0.012 0.000 1.198 82 G CA -0.373 44.717 45.100 -0.016 0.000 0.959 82 G HN 0.008 8.291 8.290 -0.012 0.000 0.482 83 A N 0.728 123.540 122.820 -0.012 0.000 2.260 83 A HA 0.255 4.571 4.320 -0.007 0.000 0.314 83 A C 0.214 177.793 177.584 -0.007 0.000 1.257 83 A CA -0.471 51.561 52.037 -0.009 0.000 0.871 83 A CB 0.732 19.727 19.000 -0.008 0.000 1.166 83 A HN 0.106 8.247 8.150 -0.015 0.000 0.522 84 R N 4.076 124.573 120.500 -0.005 0.000 2.560 84 R HA 0.169 4.507 4.340 -0.003 0.000 0.270 84 R C -0.297 176.002 176.300 -0.002 0.000 1.074 84 R CA -1.357 54.741 56.100 -0.003 0.000 1.140 84 R CB -0.521 29.778 30.300 -0.002 0.000 1.073 84 R HN 0.243 8.510 8.270 -0.005 0.000 0.527 85 P HA -0.262 4.159 4.420 0.002 0.000 0.216 85 P C 0.008 177.309 177.300 0.001 0.000 1.157 85 P CA 1.283 64.385 63.100 0.002 0.000 0.880 85 P CB -0.038 31.664 31.700 0.004 0.000 0.791 86 A N -7.874 114.946 122.820 0.001 0.000 3.413 86 A HA -0.395 3.925 4.320 -0.000 0.000 0.268 86 A C -1.179 176.405 177.584 0.001 0.000 1.128 86 A CA 1.011 53.048 52.037 0.000 0.000 1.062 86 A CB -1.491 17.508 19.000 -0.001 0.000 1.121 86 A HN 0.357 8.508 8.150 0.001 0.000 0.895 87 N N -1.959 116.743 118.700 0.002 0.000 2.235 87 N HA -0.059 4.683 4.740 0.003 0.000 0.209 87 N C -0.367 175.145 175.510 0.003 0.000 1.122 87 N CA -0.285 52.767 53.050 0.003 0.000 0.845 87 N CB 0.463 38.954 38.487 0.006 0.000 1.004 87 N HN 0.019 8.275 8.380 0.003 0.126 0.499 88 A N 0.138 122.959 122.820 0.001 0.000 2.366 88 A HA 0.012 4.332 4.320 -0.000 0.000 0.249 88 A C -1.750 175.831 177.584 -0.004 0.000 1.084 88 A CA -1.719 50.317 52.037 -0.001 0.000 0.794 88 A CB -0.359 18.641 19.000 -0.000 0.000 1.034 88 A HN -0.510 7.544 8.150 0.001 0.096 0.491 89 P HA -0.174 4.341 4.420 -0.011 -0.101 0.257 89 P C -0.993 176.301 177.300 -0.010 0.000 1.189 89 P CA 0.189 63.281 63.100 -0.014 0.000 0.780 89 P CB -0.300 31.384 31.700 -0.027 0.000 0.772 90 E N 4.721 124.916 120.200 -0.007 0.000 2.150 90 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 90 E C -0.624 175.971 176.600 -0.008 0.000 0.985 90 E CA 2.497 58.893 56.400 -0.007 0.000 0.814 90 E CB 1.143 30.839 29.700 -0.006 0.000 0.752 90 E HN 0.124 8.381 8.360 -0.006 0.100 0.466 91 V N -2.792 117.116 119.914 -0.010 0.000 2.686 91 V HA 0.503 4.782 4.120 -0.013 -0.166 0.306 91 V C -2.991 173.090 176.094 -0.022 0.000 1.065 91 V CA -2.432 59.861 62.300 -0.012 0.000 0.894 91 V CB 3.250 35.069 31.823 -0.008 0.000 1.004 91 V HN -0.294 7.881 8.190 -0.009 0.010 0.424 92 L N 9.111 130.316 121.223 -0.031 0.000 2.305 92 L HA 0.594 5.035 4.340 -0.073 -0.145 0.284 92 L C -2.416 174.416 176.870 -0.064 0.000 1.013 92 L CA -1.672 53.135 54.840 -0.056 0.000 0.819 92 L CB 3.032 45.061 42.059 -0.049 0.000 1.227 92 L HN 1.051 9.144 8.230 -0.024 0.123 0.417 93 L N 7.418 128.582 121.223 -0.100 0.000 2.272 93 L HA 0.253 4.557 4.340 -0.060 0.000 0.284 93 L C -1.635 175.151 176.870 -0.141 0.000 1.045 93 L CA -0.835 53.945 54.840 -0.099 0.000 0.842 93 L CB 0.206 42.209 42.059 -0.093 0.000 1.224 93 L HN 1.074 9.225 8.230 -0.132 0.000 0.430 94 V N 5.412 125.275 119.914 -0.085 0.000 2.364 94 V HA 0.159 4.196 4.120 -0.139 0.000 0.272 94 V C -0.992 175.080 176.094 -0.036 0.000 1.036 94 V CA -1.121 61.137 62.300 -0.070 0.000 0.880 94 V CB -0.018 31.807 31.823 0.003 0.000 0.991 94 V HN 0.612 8.769 8.190 -0.054 0.000 0.460 95 G N 7.248 116.015 108.800 -0.055 0.000 2.415 95 G HA2 0.476 4.597 3.960 0.007 0.000 0.317 95 G HA3 0.476 4.416 3.960 -0.033 0.000 0.317 95 G C -0.621 174.308 174.900 0.047 0.000 1.152 95 G CA -0.692 44.402 45.100 -0.010 0.000 0.956 95 G HN 0.826 8.942 8.290 -0.118 0.103 0.458 96 T N 1.753 116.353 114.554 0.076 0.000 3.023 96 T HA -0.109 4.331 4.350 0.149 0.000 0.266 96 T C 2.009 176.764 174.700 0.092 0.000 1.093 96 T CA 0.746 62.912 62.100 0.111 0.000 1.129 96 T CB 0.546 69.488 68.868 0.124 0.000 0.899 96 T HN 0.540 8.713 8.240 0.063 0.105 0.491 97 G N 2.093 110.934 108.800 0.069 0.000 3.444 97 G HA2 -0.445 3.613 3.960 0.064 0.000 0.222 97 G HA3 -0.445 3.745 3.960 0.057 -0.195 0.222 97 G C 0.131 175.066 174.900 0.059 0.000 1.358 97 G CA 1.539 46.676 45.100 0.062 0.000 0.880 97 G HN 0.049 8.396 8.290 0.063 -0.018 0.555 98 R N 0.103 120.637 120.500 0.057 0.000 2.052 98 R HA -0.163 4.201 4.340 0.040 0.000 0.224 98 R C 0.189 176.514 176.300 0.041 0.000 1.149 98 R CA 1.289 57.415 56.100 0.044 0.000 0.962 98 R CB 0.863 31.186 30.300 0.039 0.000 0.856 98 R HN 0.066 8.291 8.270 0.066 0.084 0.433 99 R N -2.538 117.991 120.500 0.048 0.000 2.594 99 R HA 0.113 4.587 4.340 0.042 -0.109 0.265 99 R C -2.289 174.050 176.300 0.066 0.000 1.070 99 R CA -1.301 54.826 56.100 0.045 0.000 0.909 99 R CB 2.650 32.966 30.300 0.027 0.000 1.243 99 R HN -0.529 7.776 8.270 0.058 0.000 0.455 100 Q N 3.336 123.174 119.800 0.064 0.000 2.275 100 Q HA -0.297 4.096 4.340 0.088 0.000 0.293 100 Q C -0.717 175.361 176.000 0.130 0.000 1.129 100 Q CA 0.677 56.530 55.803 0.083 0.000 0.971 100 Q CB -0.170 28.603 28.738 0.059 0.000 1.098 100 Q HN 0.230 8.591 8.270 0.050 -0.062 0.386 101 H N 5.475 124.561 119.070 0.027 0.000 2.640 101 H HA 0.081 4.648 4.556 0.018 0.000 0.297 101 H C -0.930 174.411 175.328 0.022 0.000 1.073 101 H CA -1.865 54.196 56.048 0.023 0.000 1.305 101 H CB 0.655 30.432 29.762 0.026 0.000 1.404 101 H HN 0.005 8.406 8.280 0.202 0.000 0.459 102 L N 7.266 128.654 121.223 0.274 0.000 2.536 102 L HA -0.131 4.246 4.340 0.062 0.000 0.282 102 L C -0.336 176.558 176.870 0.040 0.000 1.147 102 L CA -0.289 54.621 54.840 0.118 0.000 0.936 102 L CB -0.796 41.322 42.059 0.099 0.000 1.279 102 L HN 0.404 8.813 8.230 0.299 0.000 0.461 103 L N 3.959 125.129 121.223 -0.089 0.000 2.367 103 L HA 0.014 4.329 4.340 -0.213 -0.103 0.275 103 L C 0.610 177.451 176.870 -0.048 0.000 1.129 103 L CA -0.318 54.438 54.840 -0.141 0.000 0.839 103 L CB 0.313 42.281 42.059 -0.153 0.000 1.133 103 L HN -0.520 7.667 8.230 -0.071 0.000 0.453 104 G N 2.208 110.989 108.800 -0.032 0.000 2.601 104 G HA2 0.521 4.478 3.960 -0.004 0.000 0.317 104 G HA3 0.521 4.482 3.960 0.002 0.000 0.317 104 G C -1.617 173.276 174.900 -0.011 0.000 1.246 104 G CA -2.062 43.033 45.100 -0.009 0.000 1.012 104 G HN -0.227 8.036 8.290 -0.044 0.000 0.494 105 P HA -0.314 4.103 4.420 -0.005 0.000 0.217 105 P C 1.324 178.621 177.300 -0.005 0.000 1.148 105 P CA 2.299 65.396 63.100 -0.004 0.000 0.834 105 P CB 0.201 31.900 31.700 -0.001 0.000 0.783 106 E N -2.832 117.365 120.200 -0.004 0.000 2.114 106 E HA -0.286 4.062 4.350 -0.002 0.000 0.199 106 E C 1.558 178.153 176.600 -0.009 0.000 1.008 106 E CA 2.807 59.205 56.400 -0.004 0.000 0.810 106 E CB -0.315 29.385 29.700 -0.001 0.000 0.739 106 E HN 0.494 8.833 8.360 -0.002 0.020 0.456 107 Q N -4.155 115.635 119.800 -0.016 0.000 2.324 107 Q HA -0.035 4.295 4.340 -0.017 0.000 0.207 107 Q C 2.198 178.189 176.000 -0.015 0.000 0.928 107 Q CA 1.784 57.574 55.803 -0.021 0.000 0.890 107 Q CB 1.706 30.418 28.738 -0.043 0.000 1.001 107 Q HN -0.305 7.833 8.270 -0.018 0.121 0.517 108 V N -5.474 114.431 119.914 -0.015 0.000 3.506 108 V HA 0.015 4.132 4.120 -0.004 0.000 0.263 108 V C 1.169 177.261 176.094 -0.004 0.000 1.203 108 V CA 1.588 63.883 62.300 -0.009 0.000 1.133 108 V CB 0.166 31.981 31.823 -0.012 0.000 0.802 108 V HN -0.069 8.111 8.190 -0.017 0.000 0.459 109 R N 2.154 122.651 120.500 -0.004 0.000 2.091 109 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 109 R C -1.125 175.175 176.300 -0.000 0.000 1.136 109 R CA 4.359 60.458 56.100 -0.002 0.000 0.959 109 R CB -2.684 27.615 30.300 -0.002 0.000 0.856 109 R HN 0.158 8.384 8.270 -0.006 0.041 0.437 110 P HA -0.199 4.223 4.420 0.003 0.000 0.217 110 P C 0.533 177.836 177.300 0.005 0.000 1.148 110 P CA 2.711 65.813 63.100 0.003 0.000 0.834 110 P CB -0.596 31.107 31.700 0.005 0.000 0.783 111 L N -6.822 114.404 121.223 0.005 0.000 2.253 111 L HA -0.011 4.332 4.340 0.006 0.000 0.205 111 L C 1.796 178.667 176.870 0.001 0.000 1.078 111 L CA 1.283 56.126 54.840 0.004 0.000 0.805 111 L CB 0.301 42.364 42.059 0.006 0.000 0.963 111 L HN -0.681 7.416 8.230 0.004 0.135 0.459 112 L N 0.088 121.311 121.223 -0.000 0.000 2.079 112 L HA -0.290 4.182 4.340 -0.002 -0.133 0.210 112 L C 3.193 180.062 176.870 -0.001 0.000 1.081 112 L CA 2.898 57.738 54.840 -0.001 0.000 0.752 112 L CB -0.629 41.429 42.059 -0.002 0.000 0.896 112 L HN 0.303 8.459 8.230 -0.000 0.074 0.433 113 A N -0.762 122.058 122.820 -0.000 0.000 2.019 113 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 113 A C 1.064 178.648 177.584 -0.000 0.000 1.164 113 A CA 2.732 54.769 52.037 -0.000 0.000 0.644 113 A CB -0.623 18.378 19.000 0.001 0.000 0.805 113 A HN 0.426 8.563 8.150 0.000 0.013 0.449 114 M N -5.158 114.442 119.600 0.000 0.000 2.541 114 M HA -0.004 4.476 4.480 0.000 0.000 0.252 114 M C 0.399 176.698 176.300 -0.001 0.000 1.125 114 M CA 0.114 55.414 55.300 0.000 0.000 1.091 114 M CB 0.879 33.479 32.600 0.001 0.000 1.420 114 M HN -0.609 7.514 8.290 0.001 0.167 0.486 115 G N -2.787 106.012 108.800 -0.002 0.000 2.144 115 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.218 115 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.218 115 G C -0.734 174.164 174.900 -0.004 0.000 0.988 115 G CA -0.340 44.758 45.100 -0.002 0.000 0.659 115 G HN -0.296 7.795 8.290 -0.001 0.198 0.522 116 V N 1.834 121.746 119.914 -0.004 0.000 2.372 116 V HA -0.112 4.253 4.120 -0.007 -0.250 0.261 116 V C -0.107 175.983 176.094 -0.007 0.000 1.055 116 V CA -0.112 62.184 62.300 -0.006 0.000 0.930 116 V CB -0.386 31.433 31.823 -0.005 0.000 1.031 116 V HN -0.405 7.746 8.190 -0.002 0.037 0.479 117 G N 8.184 116.979 108.800 -0.008 0.000 2.372 117 G HA2 0.091 4.047 3.960 -0.006 0.000 0.286 117 G HA3 0.091 4.047 3.960 -0.007 0.000 0.286 117 G C -1.753 173.141 174.900 -0.011 0.000 1.153 117 G CA -0.448 44.647 45.100 -0.008 0.000 0.985 117 G HN 0.234 8.519 8.290 -0.008 0.000 0.429 118 V N 7.374 127.282 119.914 -0.010 0.000 2.383 118 V HA 0.347 4.645 4.120 -0.019 -0.189 0.275 118 V C -0.318 175.769 176.094 -0.012 0.000 1.036 118 V CA -0.560 61.732 62.300 -0.014 0.000 0.889 118 V CB 0.884 32.700 31.823 -0.011 0.000 0.985 118 V HN 0.058 8.243 8.190 -0.008 0.000 0.459 119 E N 8.186 128.377 120.200 -0.016 0.000 2.156 119 E HA 0.234 4.580 4.350 -0.006 0.000 0.279 119 E C -1.963 174.631 176.600 -0.010 0.000 0.965 119 E CA -2.027 54.367 56.400 -0.011 0.000 0.789 119 E CB 2.229 31.924 29.700 -0.010 0.000 1.098 119 E HN 0.812 9.158 8.360 -0.023 0.000 0.397 120 A N 6.117 128.936 122.820 -0.002 0.000 2.341 120 A HA 0.339 4.662 4.320 0.004 0.000 0.326 120 A C -1.188 176.406 177.584 0.017 0.000 1.402 120 A CA -0.420 51.621 52.037 0.006 0.000 0.957 120 A CB 0.469 19.473 19.000 0.007 0.000 1.151 120 A HN 0.647 8.797 8.150 0.000 0.000 0.533 121 M N 3.090 122.700 119.600 0.017 0.000 3.053 121 M HA 0.372 4.869 4.480 0.028 0.000 0.281 121 M C -2.022 174.297 176.300 0.031 0.000 1.304 121 M CA -1.124 54.189 55.300 0.022 0.000 0.767 121 M CB 4.968 37.576 32.600 0.014 0.000 1.730 121 M HN 0.886 9.183 8.290 0.011 0.000 0.437 122 D N -1.662 118.759 120.400 0.035 0.000 2.442 122 D HA 0.370 5.197 4.640 0.048 -0.158 0.254 122 D C 1.610 177.937 176.300 0.045 0.000 1.069 122 D CA -1.135 52.892 54.000 0.045 0.000 1.017 122 D CB 2.692 43.524 40.800 0.052 0.000 1.172 122 D HN 0.019 8.409 8.370 0.032 0.000 0.561 123 T N 1.492 116.083 114.554 0.061 0.000 2.665 123 T HA -0.475 3.889 4.350 0.023 0.000 0.268 123 T C 1.995 176.772 174.700 0.129 0.000 1.035 123 T CA 5.624 67.769 62.100 0.074 0.000 1.151 123 T CB -0.030 68.889 68.868 0.084 0.000 0.862 123 T HN 0.577 8.924 8.240 0.066 -0.067 0.438 124 Q N 1.093 120.983 119.800 0.150 0.000 2.020 124 Q HA -0.364 4.070 4.340 0.156 0.000 0.202 124 Q C 1.517 177.555 176.000 0.064 0.000 0.982 124 Q CA 3.836 59.705 55.803 0.109 0.000 0.838 124 Q CB -0.954 27.807 28.738 0.038 0.000 0.899 124 Q HN 0.381 8.737 8.270 0.143 0.000 0.423 125 A N -1.253 121.595 122.820 0.046 0.000 1.930 125 A HA -0.296 4.040 4.320 0.026 0.000 0.217 125 A C 1.882 179.488 177.584 0.036 0.000 1.175 125 A CA 2.687 54.743 52.037 0.032 0.000 0.627 125 A CB -0.996 18.019 19.000 0.024 0.000 0.815 125 A HN 0.060 8.239 8.150 0.049 0.000 0.443 126 A N -1.547 121.292 122.820 0.032 0.000 1.930 126 A HA -0.294 4.034 4.320 0.013 0.000 0.217 126 A C 1.507 179.124 177.584 0.055 0.000 1.175 126 A CA 2.663 54.709 52.037 0.014 0.000 0.627 126 A CB -0.468 18.508 19.000 -0.040 0.000 0.815 126 A HN 0.433 8.603 8.150 0.034 0.000 0.443 127 A N -1.187 121.683 122.820 0.083 0.000 1.883 127 A HA -0.361 4.068 4.320 0.182 0.000 0.217 127 A C 2.151 179.834 177.584 0.164 0.000 1.186 127 A CA 3.153 55.284 52.037 0.157 0.000 0.624 127 A CB -0.918 18.193 19.000 0.185 0.000 0.822 127 A HN 0.144 8.260 8.150 0.079 0.081 0.444 128 R N -2.401 118.157 120.500 0.096 0.000 2.083 128 R HA -0.287 4.089 4.340 0.060 0.000 0.237 128 R C 2.775 179.106 176.300 0.052 0.000 1.137 128 R CA 3.409 59.546 56.100 0.061 0.000 0.951 128 R CB -0.028 30.291 30.300 0.032 0.000 0.851 128 R HN -0.446 7.872 8.270 0.080 0.000 0.434 129 T N 2.000 116.588 114.554 0.056 0.000 2.821 129 T HA -0.322 4.039 4.350 0.018 0.000 0.267 129 T C 1.488 176.222 174.700 0.057 0.000 1.046 129 T CA 4.748 66.872 62.100 0.041 0.000 1.139 129 T CB -0.324 68.564 68.868 0.034 0.000 0.871 129 T HN -0.467 7.808 8.240 0.058 0.000 0.454 130 Y N 2.418 122.693 120.300 -0.042 0.000 2.145 130 Y HA -0.509 3.995 4.550 -0.077 0.000 0.286 130 Y C 1.008 176.890 175.900 -0.029 0.000 1.145 130 Y CA 3.359 61.422 58.100 -0.062 0.000 1.148 130 Y CB -0.204 38.194 38.460 -0.103 0.000 0.981 130 Y HN 0.331 8.546 8.280 0.191 0.180 0.507 131 N N -0.452 118.173 118.700 -0.124 0.000 2.104 131 N HA -0.441 4.089 4.740 -0.351 0.000 0.190 131 N C 2.286 177.698 175.510 -0.163 0.000 1.024 131 N CA 3.733 56.669 53.050 -0.190 0.000 0.853 131 N CB 0.004 38.470 38.487 -0.035 0.000 1.008 131 N HN -0.255 8.171 8.380 0.076 0.000 0.424 132 I N 0.509 121.024 120.570 -0.092 0.000 2.142 132 I HA -0.545 3.589 4.170 -0.061 0.000 0.240 132 I C 1.438 177.501 176.117 -0.091 0.000 1.078 132 I CA 4.375 65.633 61.300 -0.069 0.000 1.343 132 I CB -0.166 37.813 38.000 -0.035 0.000 1.046 132 I HN -0.457 7.631 8.210 -0.054 0.090 0.405 133 L N -1.946 119.218 121.223 -0.099 0.000 2.141 133 L HA -0.404 3.899 4.340 -0.062 0.000 0.209 133 L C 2.164 178.951 176.870 -0.138 0.000 1.094 133 L CA 3.062 57.849 54.840 -0.089 0.000 0.763 133 L CB -0.356 41.673 42.059 -0.050 0.000 0.908 133 L HN -0.144 8.034 8.230 -0.086 0.000 0.437 134 M N -0.230 119.211 119.600 -0.265 0.000 2.200 134 M HA -0.285 4.065 4.480 -0.215 0.000 0.265 134 M C 1.864 178.061 176.300 -0.172 0.000 1.066 134 M CA 3.237 58.359 55.300 -0.295 0.000 1.127 134 M CB 0.444 32.680 32.600 -0.605 0.000 1.379 134 M HN 0.392 8.359 8.290 -0.341 0.119 0.420 135 A N -1.642 121.088 122.820 -0.149 0.000 1.930 135 A HA -0.237 4.036 4.320 -0.079 0.000 0.217 135 A C 2.098 179.644 177.584 -0.063 0.000 1.175 135 A CA 2.564 54.548 52.037 -0.088 0.000 0.627 135 A CB -0.801 18.156 19.000 -0.072 0.000 0.815 135 A HN 0.005 7.867 8.150 -0.177 0.182 0.443 136 E N -0.857 119.304 120.200 -0.064 0.000 2.118 136 E HA -0.256 4.072 4.350 -0.036 0.000 0.195 136 E C 1.029 177.604 176.600 -0.040 0.000 0.992 136 E CA 0.644 57.017 56.400 -0.045 0.000 0.804 136 E CB 0.392 30.067 29.700 -0.042 0.000 0.741 136 E HN -0.001 8.203 8.360 -0.078 0.110 0.458 137 G N -1.329 107.440 108.800 -0.051 0.000 2.255 137 G HA2 -0.448 3.560 3.960 -0.044 0.000 0.239 137 G HA3 -0.448 3.495 3.960 -0.029 0.000 0.239 137 G C -1.361 173.522 174.900 -0.029 0.000 1.083 137 G CA -0.196 44.881 45.100 -0.038 0.000 0.826 137 G HN -0.279 7.855 8.290 -0.070 0.115 0.493 138 R N -0.646 119.834 120.500 -0.033 0.000 2.732 138 R HA 0.208 4.539 4.340 -0.016 0.000 0.278 138 R C -0.783 175.508 176.300 -0.014 0.000 0.976 138 R CA -1.702 54.385 56.100 -0.021 0.000 0.963 138 R CB 2.344 32.632 30.300 -0.021 0.000 1.150 138 R HN -0.248 7.993 8.270 -0.048 0.000 0.478 139 R N 2.912 123.408 120.500 -0.006 0.000 2.498 139 R HA -0.130 4.214 4.340 0.006 0.000 0.334 139 R C -1.844 174.459 176.300 0.004 0.000 1.106 139 R CA -0.103 55.998 56.100 0.001 0.000 0.995 139 R CB -1.653 28.647 30.300 -0.000 0.000 0.989 139 R HN 0.531 8.797 8.270 -0.007 0.000 0.455 140 V N 4.464 124.389 119.914 0.019 0.000 2.709 140 V HA 0.933 5.295 4.120 0.010 -0.237 0.308 140 V C -2.290 173.833 176.094 0.047 0.000 1.062 140 V CA -3.132 59.190 62.300 0.036 0.000 0.901 140 V CB 3.865 35.726 31.823 0.063 0.000 1.003 140 V HN -0.372 7.834 8.190 0.027 0.000 0.425 141 V N 7.444 127.335 119.914 -0.038 0.000 2.540 141 V HA 0.300 4.436 4.120 -0.162 -0.113 0.302 141 V C -2.042 173.865 176.094 -0.312 0.000 1.035 141 V CA -1.363 60.840 62.300 -0.162 0.000 0.873 141 V CB 2.867 34.599 31.823 -0.150 0.000 0.992 141 V HN -0.044 8.119 8.190 -0.045 0.000 0.428 142 V N 6.562 126.090 119.914 -0.643 0.000 2.495 142 V HA 0.788 4.814 4.120 -0.468 -0.187 0.298 142 V C -2.571 173.064 176.094 -0.765 0.000 1.031 142 V CA -3.450 58.401 62.300 -0.748 0.000 0.871 142 V CB 3.369 34.509 31.823 -1.139 0.000 0.988 142 V HN 0.742 8.438 8.190 -0.824 0.000 0.432 143 A N 8.378 130.864 122.820 -0.557 0.000 2.267 143 A HA 0.878 5.022 4.320 -0.660 -0.220 0.315 143 A C -1.818 175.522 177.584 -0.407 0.000 1.297 143 A CA -2.367 49.307 52.037 -0.606 0.000 0.865 143 A CB 1.689 20.201 19.000 -0.813 0.000 1.165 143 A HN 1.135 8.918 8.150 -0.433 0.107 0.513 144 L N 3.964 124.996 121.223 -0.318 0.000 2.309 144 L HA 0.330 4.595 4.340 -0.125 0.000 0.282 144 L C -1.794 175.034 176.870 -0.071 0.000 1.036 144 L CA -1.001 53.748 54.840 -0.152 0.000 0.806 144 L CB 2.095 44.099 42.059 -0.091 0.000 1.220 144 L HN 1.010 9.032 8.230 -0.347 0.000 0.429 145 L N 2.796 124.021 121.223 0.004 0.000 2.362 145 L HA 0.619 5.033 4.340 0.122 0.000 0.275 145 L C -2.706 174.190 176.870 0.043 0.000 0.998 145 L CA -3.591 51.300 54.840 0.084 0.000 0.820 145 L CB 4.082 46.235 42.059 0.156 0.000 1.270 145 L HN -0.213 8.014 8.230 -0.005 0.000 0.415 146 P HA -0.021 4.380 4.420 -0.032 0.000 0.262 146 P C -1.341 175.972 177.300 0.022 0.000 1.182 146 P CA 0.269 63.380 63.100 0.018 0.000 0.761 146 P CB 0.619 32.351 31.700 0.053 0.000 0.795 147 D N -0.320 120.080 120.400 -0.001 0.000 2.325 147 D HA -0.090 4.569 4.640 0.031 0.000 0.225 147 D C -0.031 176.273 176.300 0.005 0.000 1.096 147 D CA 0.084 54.094 54.000 0.017 0.000 0.844 147 D CB -0.160 40.659 40.800 0.032 0.000 0.925 147 D HN 0.430 8.782 8.370 -0.031 0.000 0.513 148 G N -0.850 107.945 108.800 -0.008 0.000 3.847 148 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.189 148 G HA3 -0.109 3.827 3.960 -0.039 0.000 0.189 148 G C -1.577 173.291 174.900 -0.053 0.000 0.907 148 G CA -0.012 45.073 45.100 -0.025 0.000 0.893 148 G HN 0.097 8.300 8.290 -0.004 0.084 0.379 149 D N -0.140 120.214 120.400 -0.076 0.000 2.506 149 D HA 0.392 4.951 4.640 -0.136 0.000 0.254 149 D C -1.324 174.963 176.300 -0.022 0.000 1.089 149 D CA -0.534 53.398 54.000 -0.112 0.000 1.050 149 D CB 3.208 43.893 40.800 -0.192 0.000 1.221 149 D HN -0.322 8.012 8.370 -0.060 0.000 0.589 150 S N -3.845 111.839 115.700 -0.028 0.000 2.671 150 S HA 0.223 4.896 4.470 0.058 -0.168 0.270 150 S C 0.678 175.224 174.600 -0.091 0.000 1.166 150 S CA -0.800 57.411 58.200 0.018 0.000 0.868 150 S CB 1.962 65.215 63.200 0.088 0.000 1.190 150 S HN -0.119 8.153 8.310 -0.063 0.000 0.494 151 L N 0.724 121.972 121.223 0.042 0.000 2.131 151 L HA -0.158 4.256 4.340 0.123 0.000 0.210 151 L C 2.172 179.123 176.870 0.135 0.000 1.092 151 L CA 3.399 58.309 54.840 0.117 0.000 0.759 151 L CB -0.266 41.922 42.059 0.215 0.000 0.903 151 L HN 0.488 8.795 8.230 0.128 0.000 0.435 152 E N -0.821 119.443 120.200 0.106 0.000 2.118 152 E HA -0.399 4.002 4.350 0.085 0.000 0.195 152 E C 1.685 178.333 176.600 0.080 0.000 0.992 152 E CA 2.682 59.138 56.400 0.093 0.000 0.804 152 E CB -0.239 29.521 29.700 0.100 0.000 0.741 152 E HN -0.226 8.165 8.360 0.094 0.025 0.458 153 H N -2.526 116.519 119.070 -0.040 0.000 2.546 153 H HA -0.069 4.492 4.556 0.009 0.000 0.277 153 H C 1.104 176.433 175.328 0.001 0.000 1.004 153 H CA 1.782 57.809 56.048 -0.036 0.000 1.231 153 H CB 0.027 29.749 29.762 -0.067 0.000 1.382 153 H HN -0.584 7.625 8.280 0.092 0.126 0.580 154 H N -2.954 116.195 119.070 0.132 0.000 2.502 154 H HA -0.101 4.482 4.556 0.046 0.000 0.283 154 H C 0.418 175.666 175.328 -0.133 0.000 1.015 154 H CA 1.435 57.481 56.048 -0.003 0.000 1.298 154 H CB 0.841 30.559 29.762 -0.073 0.000 1.411 154 H HN -0.597 7.526 8.280 0.045 0.184 0.556 155 H N -2.602 116.497 119.070 0.049 0.000 2.570 155 H HA 0.186 4.724 4.556 -0.028 0.000 0.342 155 H C -0.179 175.107 175.328 -0.070 0.000 1.245 155 H CA -0.846 55.163 56.048 -0.064 0.000 1.318 155 H CB 2.252 31.913 29.762 -0.168 0.000 1.694 155 H HN -0.578 7.673 8.280 0.203 0.151 0.592 156 H N -3.640 115.493 119.070 0.105 0.000 3.058 156 H HA 0.245 4.764 4.556 -0.062 0.000 0.266 156 H C -0.740 174.599 175.328 0.018 0.000 1.135 156 H CA -0.348 55.717 56.048 0.029 0.000 1.174 156 H CB 1.469 31.271 29.762 0.066 0.000 1.581 156 H HN 0.218 8.285 8.280 -0.355 0.000 0.553 157 H N 0.995 119.907 119.070 -0.263 0.000 3.048 157 H HA 0.242 4.771 4.556 -0.044 0.000 0.296 157 H C -1.451 173.659 175.328 -0.363 0.000 1.508 157 H CA -0.120 55.816 56.048 -0.187 0.000 1.250 157 H CB 2.530 32.199 29.762 -0.154 0.000 1.896 157 H HN 0.049 8.175 8.280 -0.170 0.053 0.604 158 H N 0.000 119.085 119.070 0.025 0.000 2.539 158 H HA 0.000 4.466 4.556 -0.150 0.000 0.296 158 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 158 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 158 H HN 0.000 8.432 8.280 0.253 0.000 0.496