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 2nv3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVASGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 2 G C 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 A N -0.475 122.337 122.820 -0.013 0.000 2.238 3 A HA 0.220 4.533 4.320 -0.011 0.000 0.208 3 A C 0.322 177.898 177.584 -0.013 0.000 1.177 3 A CA 0.596 52.626 52.037 -0.012 0.000 0.804 3 A CB 0.345 19.339 19.000 -0.010 0.000 0.823 3 A HN 0.059 8.202 8.150 -0.012 0.000 0.482 4 R N 0.238 120.729 120.500 -0.016 0.000 2.415 4 R HA 0.155 4.484 4.340 -0.018 0.000 0.292 4 R C -1.516 174.769 176.300 -0.024 0.000 1.295 4 R CA -0.310 55.778 56.100 -0.019 0.000 1.137 4 R CB 0.277 30.566 30.300 -0.019 0.000 1.135 4 R HN -0.132 8.050 8.270 -0.017 0.078 0.560 5 A N 2.538 125.343 122.820 -0.025 0.000 2.313 5 A HA 0.303 4.601 4.320 -0.036 0.000 0.323 5 A C -0.666 176.896 177.584 -0.036 0.000 1.133 5 A CA -0.622 51.397 52.037 -0.032 0.000 0.847 5 A CB 1.810 20.793 19.000 -0.027 0.000 1.308 5 A HN 0.152 8.289 8.150 -0.021 0.000 0.475 6 S N -1.070 114.601 115.700 -0.048 0.000 2.690 6 S HA 0.097 4.541 4.470 -0.043 0.000 0.227 6 S C -0.167 174.388 174.600 -0.075 0.000 0.750 6 S CA 0.414 58.581 58.200 -0.054 0.000 1.015 6 S CB 0.600 63.766 63.200 -0.057 0.000 1.556 6 S HN 0.182 8.459 8.310 -0.054 0.000 0.487 7 V N 0.275 120.150 119.914 -0.065 0.000 2.950 7 V HA 0.151 4.202 4.120 -0.115 0.000 0.231 7 V C -0.459 175.620 176.094 -0.025 0.000 1.205 7 V CA 0.467 62.723 62.300 -0.073 0.000 1.239 7 V CB 0.597 32.379 31.823 -0.067 0.000 1.050 7 V HN -0.314 7.847 8.190 -0.049 0.000 0.498 8 A N -1.859 120.954 122.820 -0.012 0.000 3.088 8 A HA 0.153 4.473 4.320 -0.000 0.000 0.163 8 A C -0.863 176.723 177.584 0.003 0.000 1.387 8 A CA -0.097 51.941 52.037 0.003 0.000 1.739 8 A CB -0.003 19.011 19.000 0.023 0.000 1.635 8 A HN -0.460 7.679 8.150 -0.018 0.000 0.721 9 S N -0.934 114.768 115.700 0.004 0.000 3.866 9 S HA -0.153 4.317 4.470 -0.000 0.000 0.427 9 S C 0.485 175.092 174.600 0.012 0.000 0.891 9 S CA -0.302 57.900 58.200 0.003 0.000 1.275 9 S CB -0.374 62.824 63.200 -0.003 0.000 0.872 9 S HN 0.088 8.402 8.310 0.005 0.000 0.562 10 G N 0.230 109.043 108.800 0.021 0.000 3.288 10 G HA2 -0.208 3.771 3.960 0.032 0.000 0.195 10 G HA3 -0.208 3.765 3.960 0.023 0.000 0.195 10 G C 0.535 175.457 174.900 0.037 0.000 1.093 10 G CA -0.317 44.800 45.100 0.028 0.000 0.852 10 G HN -0.144 8.160 8.290 0.024 0.000 0.453 11 G N 0.573 109.394 108.800 0.035 0.000 2.456 11 G HA2 -0.155 3.829 3.960 0.039 0.000 0.213 11 G HA3 -0.155 3.826 3.960 0.034 0.000 0.213 11 G C 0.577 175.512 174.900 0.058 0.000 1.215 11 G CA 0.817 45.941 45.100 0.040 0.000 0.805 11 G HN 0.046 8.352 8.290 0.028 0.000 0.537 12 E N 1.171 121.408 120.200 0.061 0.000 2.118 12 E HA -0.228 4.175 4.350 0.088 0.000 0.195 12 E C 2.385 179.059 176.600 0.123 0.000 0.992 12 E CA 2.367 58.818 56.400 0.086 0.000 0.804 12 E CB -0.368 29.381 29.700 0.082 0.000 0.741 12 E HN 0.137 8.526 8.360 0.049 0.000 0.458 13 L N -0.832 120.451 121.223 0.101 0.000 2.013 13 L HA -0.331 4.107 4.340 0.164 0.000 0.212 13 L C 1.977 178.958 176.870 0.185 0.000 1.073 13 L CA 3.261 58.185 54.840 0.141 0.000 0.753 13 L CB -1.086 41.027 42.059 0.090 0.000 0.890 13 L HN -0.028 8.226 8.230 0.069 0.018 0.432 14 D N -2.449 118.025 120.400 0.124 0.000 2.117 14 D HA -0.277 4.425 4.640 0.103 0.000 0.197 14 D C 1.540 177.906 176.300 0.110 0.000 0.987 14 D CA 3.141 57.203 54.000 0.103 0.000 0.829 14 D CB -0.134 40.707 40.800 0.068 0.000 0.961 14 D HN -0.524 7.901 8.370 0.097 0.003 0.460 15 K N -2.072 118.400 120.400 0.119 0.000 2.057 15 K HA -0.198 4.164 4.320 0.069 0.000 0.206 15 K C 1.478 178.164 176.600 0.143 0.000 1.050 15 K CA 1.966 58.316 56.287 0.106 0.000 0.935 15 K CB -0.018 32.539 32.500 0.094 0.000 0.715 15 K HN -0.873 7.362 8.250 0.117 0.085 0.439 16 W N -0.298 121.008 121.300 0.009 0.000 2.317 16 W HA -0.428 4.214 4.660 -0.031 0.000 0.318 16 W C 2.203 178.771 176.519 0.081 0.000 1.227 16 W CA 3.019 60.371 57.345 0.011 0.000 1.269 16 W CB 0.058 29.520 29.460 0.004 0.000 1.155 16 W HN 0.470 8.746 8.180 0.335 0.105 0.484 17 E N -5.042 115.206 120.200 0.080 0.000 2.516 17 E HA -0.108 4.401 4.350 -0.147 -0.247 0.199 17 E C 0.600 177.173 176.600 -0.045 0.000 1.069 17 E CA 1.330 57.718 56.400 -0.021 0.000 0.876 17 E CB -0.451 29.309 29.700 0.099 0.000 0.843 17 E HN -0.673 7.847 8.360 0.267 0.000 0.530 18 K N -2.566 117.818 120.400 -0.026 0.000 2.262 18 K HA -0.075 4.233 4.320 -0.020 0.000 0.200 18 K C -0.348 176.219 176.600 -0.054 0.000 1.049 18 K CA 0.457 56.730 56.287 -0.023 0.000 0.979 18 K CB 1.117 33.621 32.500 0.007 0.000 0.773 18 K HN -0.301 7.710 8.250 0.006 0.243 0.474 19 I N -0.304 120.215 120.570 -0.085 0.000 2.496 19 I HA -0.180 3.962 4.170 -0.048 0.000 0.285 19 I C -0.882 175.166 176.117 -0.115 0.000 1.080 19 I CA 0.651 61.910 61.300 -0.069 0.000 1.404 19 I CB 0.360 38.331 38.000 -0.048 0.000 1.403 19 I HN -0.796 7.238 8.210 -0.116 0.106 0.539 20 R N 5.240 125.667 120.500 -0.122 0.000 2.459 20 R HA 0.052 4.369 4.340 -0.226 -0.113 0.281 20 R C 0.769 176.873 176.300 -0.327 0.000 1.050 20 R CA -0.510 55.471 56.100 -0.198 0.000 1.055 20 R CB 0.774 30.997 30.300 -0.128 0.000 1.045 20 R HN 0.358 8.581 8.270 -0.079 0.000 0.495 21 L N 0.478 121.422 121.223 -0.465 0.000 2.179 21 L HA -0.061 3.720 4.340 -0.931 0.000 0.208 21 L C 0.576 177.270 176.870 -0.294 0.000 1.096 21 L CA 1.817 56.300 54.840 -0.595 0.000 0.779 21 L CB 0.545 42.261 42.059 -0.571 0.000 0.922 21 L HN 0.541 8.408 8.230 -0.385 0.133 0.443 22 R N -3.760 116.623 120.500 -0.196 0.000 2.892 22 R HA 0.349 4.627 4.340 -0.103 0.000 0.265 22 R C -1.939 174.310 176.300 -0.085 0.000 1.025 22 R CA -2.372 53.658 56.100 -0.117 0.000 0.982 22 R CB 1.191 31.433 30.300 -0.097 0.000 1.185 22 R HN -0.923 7.205 8.270 -0.201 0.021 0.484 23 P HA 0.034 4.621 4.420 -0.038 -0.190 0.216 23 P C -0.035 177.241 177.300 -0.039 0.000 1.153 23 P CA 1.261 64.337 63.100 -0.040 0.000 0.844 23 P CB 0.730 32.414 31.700 -0.026 0.000 0.787 24 G N -2.481 106.296 108.800 -0.040 0.000 3.863 24 G HA2 0.117 4.057 3.960 -0.033 0.000 0.290 24 G HA3 0.117 4.059 3.960 -0.029 0.000 0.290 24 G C -0.275 174.601 174.900 -0.041 0.000 1.018 24 G CA -0.559 44.520 45.100 -0.035 0.000 0.824 24 G HN -0.408 7.857 8.290 -0.041 0.000 0.507 25 G N -0.631 108.136 108.800 -0.055 0.000 2.671 25 G HA2 0.257 4.187 3.960 -0.050 0.000 0.275 25 G HA3 0.257 4.174 3.960 -0.072 0.000 0.275 25 G C -1.596 173.266 174.900 -0.063 0.000 1.368 25 G CA -0.791 44.273 45.100 -0.060 0.000 1.044 25 G HN -0.611 7.474 8.290 -0.062 0.167 0.543 26 K N -2.417 117.944 120.400 -0.066 0.000 2.440 26 K HA 0.095 4.379 4.320 -0.059 0.000 0.207 26 K C -0.441 176.113 176.600 -0.077 0.000 1.112 26 K CA -0.523 55.727 56.287 -0.062 0.000 1.036 26 K CB 1.054 33.526 32.500 -0.046 0.000 0.935 26 K HN 0.085 8.295 8.250 -0.066 0.000 0.564 27 K N 0.256 120.597 120.400 -0.098 0.000 2.237 27 K HA -0.025 4.240 4.320 -0.090 0.000 0.270 27 K C -0.788 175.703 176.600 -0.181 0.000 1.015 27 K CA 0.374 56.589 56.287 -0.120 0.000 0.949 27 K CB 0.783 33.207 32.500 -0.127 0.000 0.976 27 K HN -0.453 7.739 8.250 -0.097 0.000 0.472 28 Q N -0.580 119.112 119.800 -0.179 0.000 2.633 28 Q HA 0.457 4.762 4.340 -0.326 -0.161 0.292 28 Q C -0.752 175.063 176.000 -0.308 0.000 1.089 28 Q CA -1.120 54.535 55.803 -0.248 0.000 0.811 28 Q CB 4.037 32.691 28.738 -0.140 0.000 1.472 28 Q HN 0.016 8.214 8.270 -0.119 0.000 0.464 29 Y N -0.721 119.353 120.300 -0.377 0.000 2.301 29 Y HA 0.013 4.329 4.550 -0.389 0.000 0.325 29 Y C -0.660 175.162 175.900 -0.130 0.000 1.203 29 Y CA 0.699 58.492 58.100 -0.512 0.000 1.255 29 Y CB 1.372 38.956 38.460 -1.460 0.000 1.232 29 Y HN 0.093 8.185 8.280 -0.314 0.000 0.501 30 K N -0.659 120.145 120.400 0.674 0.000 2.495 30 K HA 0.389 4.994 4.320 0.475 0.000 0.268 30 K C 0.779 177.803 176.600 0.706 0.000 1.008 30 K CA -2.117 54.498 56.287 0.547 0.000 0.882 30 K CB 3.507 36.154 32.500 0.244 0.000 1.443 30 K HN 0.385 9.527 8.250 1.488 0.000 0.447 31 L N 1.515 122.994 121.223 0.426 0.000 2.051 31 L HA -0.471 4.009 4.340 0.234 0.000 0.214 31 L C 1.398 178.400 176.870 0.220 0.000 1.076 31 L CA 4.262 59.261 54.840 0.264 0.000 0.758 31 L CB -0.273 41.872 42.059 0.142 0.000 0.890 31 L HN 0.840 9.272 8.230 0.337 0.000 0.433 32 K N -1.341 119.132 120.400 0.122 0.000 2.107 32 K HA -0.512 3.848 4.320 0.066 0.000 0.211 32 K C 2.404 179.064 176.600 0.101 0.000 1.049 32 K CA 3.312 59.611 56.287 0.020 0.000 0.927 32 K CB -0.383 32.019 32.500 -0.164 0.000 0.714 32 K HN -0.081 8.227 8.250 0.108 0.007 0.452 33 H N -2.281 116.999 119.070 0.350 0.000 2.326 33 H HA -0.203 4.591 4.556 0.397 0.000 0.301 33 H C 2.454 178.043 175.328 0.434 0.000 1.081 33 H CA 3.877 60.201 56.048 0.460 0.000 1.334 33 H CB 0.071 30.233 29.762 0.665 0.000 1.385 33 H HN -0.261 8.002 8.280 0.166 0.117 0.504 34 I N -0.276 120.522 120.570 0.381 0.000 2.072 34 I HA -0.543 3.658 4.170 0.051 0.000 0.235 34 I C 1.426 177.618 176.117 0.125 0.000 1.058 34 I CA 4.143 65.498 61.300 0.091 0.000 1.320 34 I CB -0.427 37.465 38.000 -0.179 0.000 1.047 34 I HN -0.655 7.740 8.210 0.435 0.076 0.397 35 V N -0.617 119.369 119.914 0.120 0.000 2.277 35 V HA -0.629 3.520 4.120 0.049 0.000 0.253 35 V C 1.599 177.786 176.094 0.154 0.000 1.067 35 V CA 4.253 66.616 62.300 0.105 0.000 1.047 35 V CB -0.390 31.495 31.823 0.103 0.000 0.649 35 V HN -0.353 7.904 8.190 0.113 0.000 0.447 36 W N -0.464 120.870 121.300 0.057 0.000 2.358 36 W HA -0.483 4.206 4.660 0.049 0.000 0.303 36 W C 0.989 177.561 176.519 0.087 0.000 1.208 36 W CA 4.314 61.700 57.345 0.069 0.000 1.274 36 W CB -0.220 29.292 29.460 0.086 0.000 1.138 36 W HN -0.497 7.920 8.180 0.396 0.001 0.515 37 A N -2.376 120.526 122.820 0.136 0.000 1.855 37 A HA -0.468 3.608 4.320 -0.406 0.000 0.215 37 A C 1.897 179.406 177.584 -0.124 0.000 1.191 37 A CA 3.108 55.096 52.037 -0.082 0.000 0.613 37 A CB -1.036 18.050 19.000 0.143 0.000 0.829 37 A HN -0.127 8.172 8.150 0.394 0.087 0.442 38 S N -0.334 115.339 115.700 -0.046 0.000 2.374 38 S HA -0.465 3.980 4.470 -0.042 0.000 0.227 38 S C 2.016 176.569 174.600 -0.079 0.000 1.037 38 S CA 3.724 61.894 58.200 -0.050 0.000 1.024 38 S CB -0.192 62.989 63.200 -0.031 0.000 0.861 38 S HN 0.274 8.477 8.310 0.006 0.110 0.456 39 R N 1.470 121.906 120.500 -0.106 0.000 2.070 39 R HA -0.354 3.934 4.340 -0.086 0.000 0.232 39 R C 2.263 178.451 176.300 -0.187 0.000 1.138 39 R CA 3.251 59.276 56.100 -0.126 0.000 0.936 39 R CB -0.064 30.170 30.300 -0.111 0.000 0.839 39 R HN -0.274 7.937 8.270 -0.089 0.006 0.429 40 E N -0.636 119.371 120.200 -0.321 0.000 2.086 40 E HA -0.338 3.802 4.350 -0.351 0.000 0.200 40 E C 2.668 179.194 176.600 -0.124 0.000 1.012 40 E CA 2.987 59.191 56.400 -0.327 0.000 0.812 40 E CB -0.518 28.875 29.700 -0.513 0.000 0.743 40 E HN -0.542 7.554 8.360 -0.439 0.000 0.453 41 L N -2.269 118.933 121.223 -0.034 0.000 2.043 41 L HA -0.404 4.077 4.340 0.235 0.000 0.212 41 L C 2.023 178.910 176.870 0.028 0.000 1.075 41 L CA 3.262 58.147 54.840 0.075 0.000 0.752 41 L CB -0.536 41.537 42.059 0.024 0.000 0.891 41 L HN 0.142 8.308 8.230 -0.108 -0.001 0.432 42 E N -2.485 117.690 120.200 -0.041 0.000 2.219 42 E HA -0.376 4.054 4.350 -0.025 -0.095 0.198 42 E C 2.306 178.860 176.600 -0.077 0.000 0.998 42 E CA 2.766 59.137 56.400 -0.049 0.000 0.818 42 E CB -0.352 29.312 29.700 -0.061 0.000 0.741 42 E HN -0.394 7.836 8.360 -0.063 0.093 0.477 43 R N -2.765 117.641 120.500 -0.155 0.000 2.173 43 R HA -0.138 4.096 4.340 -0.176 0.000 0.208 43 R C 1.421 177.563 176.300 -0.264 0.000 1.035 43 R CA 1.853 57.800 56.100 -0.255 0.000 1.004 43 R CB 0.453 30.505 30.300 -0.412 0.000 0.917 43 R HN -0.397 7.602 8.270 -0.172 0.167 0.462 44 F N -1.596 118.322 119.950 -0.053 0.000 2.696 44 F HA -0.003 4.505 4.527 -0.031 0.000 0.296 44 F C -0.916 174.867 175.800 -0.028 0.000 1.181 44 F CA -1.420 56.557 58.000 -0.038 0.000 1.411 44 F CB -0.679 38.296 39.000 -0.042 0.000 1.014 44 F HN -0.814 7.341 8.300 -0.046 0.118 0.512 45 A N -3.060 119.815 122.820 0.092 0.000 2.826 45 A HA -0.284 4.052 4.320 0.026 0.000 0.274 45 A C -1.338 176.282 177.584 0.059 0.000 1.443 45 A CA 0.929 53.001 52.037 0.058 0.000 0.833 45 A CB -1.486 17.550 19.000 0.059 0.000 1.023 45 A HN -0.183 7.857 8.150 0.026 0.125 0.600 46 V N -1.497 118.459 119.914 0.070 0.000 2.407 46 V HA 0.007 4.150 4.120 0.038 0.000 0.291 46 V C -1.120 174.990 176.094 0.026 0.000 1.018 46 V CA -1.382 60.949 62.300 0.051 0.000 0.842 46 V CB 1.620 33.483 31.823 0.067 0.000 0.996 46 V HN -0.165 8.039 8.190 0.085 0.036 0.426 47 N N 8.138 126.845 118.700 0.013 0.000 2.412 47 N HA -0.054 4.684 4.740 -0.004 0.000 0.254 47 N C -0.071 175.437 175.510 -0.002 0.000 1.232 47 N CA -0.663 52.387 53.050 0.001 0.000 0.880 47 N CB 0.024 38.510 38.487 -0.002 0.000 1.076 47 N HN 0.454 8.842 8.380 0.014 0.000 0.458 48 P HA 0.005 4.415 4.420 -0.017 0.000 0.234 48 P C 0.523 177.812 177.300 -0.017 0.000 1.167 48 P CA 1.368 64.457 63.100 -0.018 0.000 0.763 48 P CB 0.287 31.971 31.700 -0.026 0.000 0.835 49 G N -1.326 107.465 108.800 -0.015 0.000 2.623 49 G HA2 -0.075 3.872 3.960 -0.023 0.000 0.214 49 G HA3 -0.075 3.874 3.960 -0.019 0.000 0.214 49 G C 1.188 176.080 174.900 -0.013 0.000 1.138 49 G CA 0.536 45.626 45.100 -0.018 0.000 0.794 49 G HN 0.271 8.477 8.290 -0.012 0.077 0.535 50 L N 1.120 122.342 121.223 -0.003 0.000 2.187 50 L HA -0.283 4.058 4.340 0.002 0.000 0.213 50 L C 1.067 177.951 176.870 0.023 0.000 1.100 50 L CA 1.944 56.789 54.840 0.008 0.000 0.765 50 L CB 0.019 42.087 42.059 0.016 0.000 0.904 50 L HN -0.583 7.606 8.230 -0.002 0.039 0.437 51 L N -4.414 116.823 121.223 0.024 0.000 2.610 51 L HA -0.144 4.251 4.340 0.091 0.000 0.232 51 L C 1.637 178.568 176.870 0.101 0.000 1.149 51 L CA 0.950 55.825 54.840 0.058 0.000 0.872 51 L CB -1.006 41.058 42.059 0.009 0.000 0.992 51 L HN -0.604 7.598 8.230 0.008 0.032 0.447 52 E N -1.242 118.963 120.200 0.007 0.000 2.072 52 E HA -0.176 4.156 4.350 -0.029 0.000 0.190 52 E C -0.030 176.420 176.600 -0.250 0.000 0.982 52 E CA 2.015 58.375 56.400 -0.067 0.000 0.803 52 E CB 0.844 30.502 29.700 -0.070 0.000 0.755 52 E HN -0.097 8.044 8.360 -0.006 0.216 0.453 53 T N -4.637 109.807 114.554 -0.183 0.000 2.797 53 T HA 0.182 4.266 4.350 -0.443 0.000 0.279 53 T C 0.389 175.016 174.700 -0.121 0.000 0.991 53 T CA -1.560 60.391 62.100 -0.249 0.000 0.979 53 T CB 2.377 71.166 68.868 -0.133 0.000 0.943 53 T HN -0.796 7.395 8.240 -0.082 0.000 0.444 54 S N 5.744 121.344 115.700 -0.166 0.000 2.392 54 S HA -0.533 4.066 4.470 0.215 0.000 0.232 54 S C 1.919 176.582 174.600 0.105 0.000 1.041 54 S CA 4.065 62.269 58.200 0.007 0.000 1.026 54 S CB -0.119 62.958 63.200 -0.204 0.000 0.845 54 S HN 0.694 8.790 8.310 -0.357 0.000 0.465 55 E N 0.149 120.372 120.200 0.038 0.000 2.085 55 E HA -0.285 4.140 4.350 0.124 0.000 0.194 55 E C 2.204 178.856 176.600 0.088 0.000 0.994 55 E CA 3.350 59.796 56.400 0.075 0.000 0.801 55 E CB -0.392 29.321 29.700 0.022 0.000 0.743 55 E HN 0.270 8.595 8.360 -0.032 0.016 0.453 56 G N -1.897 106.938 108.800 0.057 0.000 2.446 56 G HA2 -0.299 3.683 3.960 0.037 0.000 0.217 56 G HA3 -0.299 3.867 3.960 0.034 -0.185 0.217 56 G C 1.066 176.011 174.900 0.076 0.000 1.168 56 G CA 2.067 47.197 45.100 0.050 0.000 0.771 56 G HN -0.345 7.868 8.290 0.027 0.094 0.551 57 C N 1.425 120.803 119.300 0.128 0.000 2.398 57 C HA -0.491 4.014 4.460 0.076 0.000 0.276 57 C C 1.483 176.515 174.990 0.070 0.000 1.222 57 C CA 5.243 64.338 59.018 0.128 0.000 1.746 57 C CB -0.397 27.494 27.740 0.251 0.000 2.039 57 C HN -0.647 7.675 8.230 0.154 0.000 0.470 58 R N -1.122 119.448 120.500 0.117 0.000 2.119 58 R HA -0.501 3.761 4.340 -0.129 0.000 0.246 58 R C 2.157 178.461 176.300 0.006 0.000 1.146 58 R CA 3.868 59.977 56.100 0.016 0.000 0.962 58 R CB -0.446 29.914 30.300 0.100 0.000 0.863 58 R HN -0.489 7.925 8.270 0.240 0.000 0.442 59 Q N -1.480 118.338 119.800 0.030 0.000 2.079 59 Q HA -0.215 4.135 4.340 0.016 0.000 0.200 59 Q C 2.605 178.614 176.000 0.015 0.000 0.974 59 Q CA 3.002 58.817 55.803 0.020 0.000 0.840 59 Q CB -0.200 28.552 28.738 0.023 0.000 0.898 59 Q HN -0.566 7.630 8.270 0.050 0.103 0.430 60 I N 0.317 120.898 120.570 0.018 0.000 2.133 60 I HA -0.470 3.705 4.170 0.009 0.000 0.238 60 I C 2.126 178.259 176.117 0.027 0.000 1.074 60 I CA 4.064 65.373 61.300 0.014 0.000 1.342 60 I CB 0.042 38.051 38.000 0.015 0.000 1.053 60 I HN -0.574 7.566 8.210 0.025 0.085 0.404 61 L N -1.237 119.995 121.223 0.016 0.000 2.043 61 L HA -0.510 3.943 4.340 0.188 0.000 0.212 61 L C 2.657 179.641 176.870 0.189 0.000 1.075 61 L CA 3.237 58.128 54.840 0.086 0.000 0.752 61 L CB -0.689 41.276 42.059 -0.158 0.000 0.891 61 L HN 0.602 8.718 8.230 -0.017 0.104 0.432 62 G N -3.676 105.164 108.800 0.067 0.000 2.450 62 G HA2 -0.308 3.688 3.960 0.061 0.000 0.220 62 G HA3 -0.308 3.662 3.960 0.018 0.000 0.220 62 G C 0.498 175.411 174.900 0.021 0.000 1.130 62 G CA 1.656 46.783 45.100 0.044 0.000 0.760 62 G HN -0.311 7.988 8.290 0.020 0.003 0.557 63 Q N -0.168 119.640 119.800 0.013 0.000 2.020 63 Q HA -0.150 4.177 4.340 -0.021 0.000 0.198 63 Q C 1.706 177.677 176.000 -0.048 0.000 0.974 63 Q CA 2.236 58.027 55.803 -0.020 0.000 0.829 63 Q CB 0.429 29.152 28.738 -0.026 0.000 0.894 63 Q HN -0.624 7.525 8.270 0.022 0.134 0.433 64 L N -3.603 117.599 121.223 -0.036 0.000 2.478 64 L HA -0.144 4.111 4.340 -0.142 0.000 0.223 64 L C 1.818 178.595 176.870 -0.155 0.000 1.140 64 L CA 1.398 56.185 54.840 -0.087 0.000 0.842 64 L CB -0.438 41.600 42.059 -0.034 0.000 0.953 64 L HN -0.381 7.857 8.230 0.013 0.000 0.452 65 Q N 0.238 119.967 119.800 -0.117 0.000 1.985 65 Q HA -0.196 3.748 4.340 -0.658 0.000 0.207 65 Q C 0.003 175.868 176.000 -0.224 0.000 0.996 65 Q CA 5.162 60.806 55.803 -0.265 0.000 0.851 65 Q CB -1.939 26.762 28.738 -0.062 0.000 0.921 65 Q HN 0.154 8.266 8.270 0.004 0.160 0.418 66 P HA 0.008 4.370 4.420 -0.097 0.000 0.239 66 P C 0.014 177.254 177.300 -0.100 0.000 1.184 66 P CA 1.268 64.309 63.100 -0.098 0.000 0.760 66 P CB -0.675 30.987 31.700 -0.062 0.000 0.884 67 S N -3.326 112.299 115.700 -0.126 0.000 2.526 67 S HA 0.231 4.650 4.470 -0.085 0.000 0.220 67 S C 0.632 175.157 174.600 -0.126 0.000 1.017 67 S CA -0.757 57.376 58.200 -0.112 0.000 0.930 67 S CB 0.917 64.046 63.200 -0.119 0.000 0.856 67 S HN -0.559 7.422 8.310 -0.152 0.238 0.497 68 L N 0.779 121.891 121.223 -0.184 0.000 2.349 68 L HA -0.346 3.900 4.340 -0.157 0.000 0.220 68 L C 0.744 177.544 176.870 -0.116 0.000 1.130 68 L CA 2.573 57.299 54.840 -0.190 0.000 0.791 68 L CB -0.178 41.678 42.059 -0.337 0.000 0.918 68 L HN -0.590 7.381 8.230 -0.225 0.123 0.444 69 Q N -3.863 115.879 119.800 -0.097 0.000 2.200 69 Q HA -0.167 4.138 4.340 -0.057 0.000 0.197 69 Q C 1.218 177.194 176.000 -0.041 0.000 0.953 69 Q CA 2.154 57.919 55.803 -0.063 0.000 0.851 69 Q CB 0.675 29.378 28.738 -0.058 0.000 0.938 69 Q HN 0.176 8.311 8.270 -0.108 0.070 0.488 70 T N -1.084 113.445 114.554 -0.042 0.000 2.770 70 T HA -0.084 4.256 4.350 -0.017 0.000 0.258 70 T C 1.370 176.061 174.700 -0.015 0.000 1.039 70 T CA 1.259 63.345 62.100 -0.024 0.000 1.143 70 T CB 0.209 69.062 68.868 -0.024 0.000 0.866 70 T HN -0.334 7.873 8.240 -0.055 0.000 0.428 71 G N 1.852 110.636 108.800 -0.026 0.000 2.720 71 G HA2 -0.168 3.798 3.960 0.011 0.000 0.237 71 G HA3 -0.168 3.774 3.960 -0.029 0.000 0.237 71 G C -0.788 174.120 174.900 0.014 0.000 1.239 71 G CA -0.372 44.723 45.100 -0.008 0.000 0.847 71 G HN -0.197 7.961 8.290 -0.047 0.104 0.593 72 S N 0.119 115.846 115.700 0.045 0.000 2.546 72 S HA 0.057 4.551 4.470 0.040 0.000 0.265 72 S C 1.309 175.950 174.600 0.068 0.000 1.190 72 S CA -0.654 57.580 58.200 0.056 0.000 1.014 72 S CB 1.540 64.785 63.200 0.075 0.000 1.087 72 S HN -0.348 7.999 8.310 0.062 0.000 0.525 73 E N -0.979 119.268 120.200 0.078 0.000 2.338 73 E HA -0.273 4.121 4.350 0.074 0.000 0.197 73 E C 1.890 178.577 176.600 0.145 0.000 1.007 73 E CA 2.380 58.834 56.400 0.089 0.000 0.849 73 E CB -0.178 29.566 29.700 0.073 0.000 0.774 73 E HN 0.387 8.791 8.360 0.073 0.000 0.506 74 E N -0.754 119.554 120.200 0.180 0.000 2.047 74 E HA -0.332 4.232 4.350 0.358 0.000 0.191 74 E C 1.729 178.496 176.600 0.278 0.000 0.987 74 E CA 3.017 59.589 56.400 0.286 0.000 0.799 74 E CB 0.051 29.927 29.700 0.293 0.000 0.752 74 E HN -0.446 7.957 8.360 0.151 0.048 0.449 75 L N -1.250 120.067 121.223 0.156 0.000 2.141 75 L HA -0.265 4.093 4.340 0.030 0.000 0.209 75 L C 1.344 178.281 176.870 0.112 0.000 1.094 75 L CA 2.737 57.614 54.840 0.062 0.000 0.763 75 L CB -0.019 42.012 42.059 -0.047 0.000 0.908 75 L HN -0.227 8.083 8.230 0.132 0.000 0.437 76 R N -2.269 118.305 120.500 0.123 0.000 2.148 76 R HA -0.322 4.085 4.340 0.110 0.000 0.223 76 R C 1.868 178.296 176.300 0.214 0.000 1.088 76 R CA 3.166 59.346 56.100 0.134 0.000 0.985 76 R CB -0.497 29.855 30.300 0.088 0.000 0.880 76 R HN -0.570 7.652 8.270 0.115 0.117 0.451 77 S N 0.681 116.542 115.700 0.269 0.000 2.371 77 S HA -0.235 4.380 4.470 0.243 0.000 0.224 77 S C 1.575 176.443 174.600 0.447 0.000 1.029 77 S CA 3.505 61.908 58.200 0.340 0.000 0.978 77 S CB -0.077 63.360 63.200 0.394 0.000 0.833 77 S HN -0.662 7.668 8.310 0.271 0.143 0.466 78 L N 1.954 123.438 121.223 0.435 0.000 2.005 78 L HA -0.299 4.290 4.340 0.415 0.000 0.207 78 L C 1.455 178.469 176.870 0.240 0.000 1.072 78 L CA 2.369 57.401 54.840 0.320 0.000 0.744 78 L CB -0.964 41.183 42.059 0.147 0.000 0.895 78 L HN -0.701 7.766 8.230 0.395 0.000 0.433 79 Y N -0.802 119.552 120.300 0.090 0.000 2.069 79 Y HA -0.665 3.898 4.550 0.022 0.000 0.278 79 Y C 2.037 177.982 175.900 0.075 0.000 1.175 79 Y CA 4.605 62.734 58.100 0.048 0.000 1.134 79 Y CB -0.280 38.190 38.460 0.017 0.000 0.965 79 Y HN -0.286 8.183 8.280 0.315 0.000 0.498 80 N N -2.419 116.416 118.700 0.226 0.000 2.036 80 N HA -0.411 4.403 4.740 0.123 0.000 0.195 80 N C 2.350 177.924 175.510 0.107 0.000 1.037 80 N CA 3.500 56.644 53.050 0.156 0.000 0.855 80 N CB -0.623 37.981 38.487 0.196 0.000 1.033 80 N HN -0.567 8.000 8.380 0.313 0.000 0.423 81 T N 3.301 117.961 114.554 0.177 0.000 2.588 81 T HA -0.378 4.006 4.350 0.056 0.000 0.261 81 T C 1.980 176.708 174.700 0.047 0.000 1.069 81 T CA 4.818 67.006 62.100 0.148 0.000 1.172 81 T CB 0.063 69.122 68.868 0.319 0.000 0.863 81 T HN -0.675 7.712 8.240 0.245 0.000 0.408 82 I N 1.156 121.749 120.570 0.038 0.000 2.229 82 I HA -0.554 3.609 4.170 -0.012 0.000 0.250 82 I C 1.976 178.042 176.117 -0.085 0.000 1.096 82 I CA 3.902 65.186 61.300 -0.028 0.000 1.358 82 I CB -0.646 37.330 38.000 -0.041 0.000 1.047 82 I HN 0.085 8.351 8.210 0.094 0.000 0.422 83 A N -1.367 121.336 122.820 -0.195 0.000 1.883 83 A HA -0.294 3.845 4.320 -0.303 0.000 0.217 83 A C 1.913 179.465 177.584 -0.053 0.000 1.186 83 A CA 3.389 55.282 52.037 -0.239 0.000 0.624 83 A CB -1.016 17.761 19.000 -0.373 0.000 0.822 83 A HN 0.231 8.136 8.150 -0.211 0.119 0.444 84 V N -0.295 119.593 119.914 -0.043 0.000 2.220 84 V HA -0.498 3.619 4.120 -0.005 0.000 0.246 84 V C 2.035 178.132 176.094 0.005 0.000 1.049 84 V CA 4.135 66.417 62.300 -0.030 0.000 1.003 84 V CB -0.513 31.203 31.823 -0.178 0.000 0.634 84 V HN -0.447 7.622 8.190 -0.057 0.086 0.444 85 L N -0.550 120.684 121.223 0.019 0.000 2.064 85 L HA -0.476 3.807 4.340 -0.095 0.000 0.216 85 L C 1.337 178.057 176.870 -0.250 0.000 1.077 85 L CA 3.215 57.966 54.840 -0.149 0.000 0.766 85 L CB -0.589 41.304 42.059 -0.277 0.000 0.890 85 L HN -0.632 7.630 8.230 0.053 0.000 0.435 86 Y N -0.509 119.688 120.300 -0.172 0.000 2.102 86 Y HA -0.437 4.111 4.550 -0.004 0.000 0.280 86 Y C 1.960 177.837 175.900 -0.038 0.000 1.178 86 Y CA 3.726 61.784 58.100 -0.071 0.000 1.146 86 Y CB -0.588 37.837 38.460 -0.059 0.000 0.968 86 Y HN -0.405 7.917 8.280 0.086 0.010 0.504 87 C N -2.049 117.300 119.300 0.083 0.000 2.432 87 C HA -0.470 4.013 4.460 0.038 0.000 0.277 87 C C 1.849 176.812 174.990 -0.046 0.000 1.249 87 C CA 4.645 63.679 59.018 0.028 0.000 1.725 87 C CB -1.200 26.575 27.740 0.060 0.000 2.028 87 C HN -0.020 8.202 8.230 0.143 0.094 0.477 88 V N 1.251 121.128 119.914 -0.061 0.000 2.343 88 V HA -0.467 3.648 4.120 -0.007 0.000 0.247 88 V C 2.879 178.964 176.094 -0.015 0.000 1.051 88 V CA 4.352 66.625 62.300 -0.044 0.000 1.036 88 V CB -0.107 31.690 31.823 -0.044 0.000 0.654 88 V HN -0.621 7.457 8.190 -0.065 0.074 0.451 89 H N -0.830 118.183 119.070 -0.096 0.000 2.387 89 H HA -0.063 4.585 4.556 -0.093 -0.148 0.299 89 H C 1.802 177.025 175.328 -0.175 0.000 1.090 89 H CA 1.406 57.370 56.048 -0.139 0.000 1.332 89 H CB -0.483 29.169 29.762 -0.183 0.000 1.386 89 H HN 0.184 8.328 8.280 -0.226 0.000 0.516 90 Q N -2.186 117.544 119.800 -0.116 0.000 2.365 90 Q HA 0.030 4.295 4.340 -0.126 0.000 0.203 90 Q C -0.068 175.896 176.000 -0.059 0.000 0.929 90 Q CA -1.085 54.636 55.803 -0.136 0.000 0.948 90 Q CB 0.346 28.948 28.738 -0.225 0.000 1.043 90 Q HN -0.546 7.518 8.270 -0.174 0.102 0.505 91 R N -2.557 117.927 120.500 -0.028 0.000 3.305 91 R HA -0.403 4.000 4.340 0.005 -0.060 0.268 91 R C -1.377 174.919 176.300 -0.006 0.000 1.087 91 R CA 0.836 56.931 56.100 -0.008 0.000 0.725 91 R CB -2.450 27.845 30.300 -0.008 0.000 1.233 91 R HN -0.302 7.734 8.270 -0.018 0.223 0.416 92 I N -0.019 120.548 120.570 -0.006 0.000 2.362 92 I HA 0.040 4.214 4.170 0.006 0.000 0.289 92 I C -1.148 174.975 176.117 0.010 0.000 0.994 92 I CA -0.989 60.314 61.300 0.005 0.000 1.158 92 I CB 1.745 39.752 38.000 0.013 0.000 1.315 92 I HN 0.001 8.115 8.210 -0.013 0.088 0.451 93 D N 8.898 129.305 120.400 0.011 0.000 2.365 93 D HA 0.054 4.702 4.640 0.012 0.000 0.237 93 D C -0.670 175.637 176.300 0.011 0.000 1.190 93 D CA 0.338 54.344 54.000 0.011 0.000 0.867 93 D CB 0.094 40.900 40.800 0.010 0.000 1.050 93 D HN 0.130 8.506 8.370 0.011 0.000 0.491 94 V N -0.346 119.574 119.914 0.010 0.000 2.863 94 V HA 0.312 4.439 4.120 0.012 0.000 0.307 94 V C -0.399 175.696 176.094 0.002 0.000 1.061 94 V CA -1.731 60.575 62.300 0.010 0.000 1.024 94 V CB 2.152 33.983 31.823 0.014 0.000 1.049 94 V HN -0.304 7.892 8.190 0.010 0.000 0.471 95 K N -0.998 119.402 120.400 -0.000 0.000 2.335 95 K HA 0.051 4.365 4.320 -0.011 0.000 0.195 95 K C -1.072 175.517 176.600 -0.019 0.000 1.058 95 K CA 0.432 56.714 56.287 -0.009 0.000 0.988 95 K CB 0.814 33.309 32.500 -0.008 0.000 0.880 95 K HN 0.281 8.533 8.250 0.004 0.000 0.513 96 D N -6.647 113.746 120.400 -0.012 0.000 2.694 96 D HA 0.194 4.929 4.640 -0.040 -0.118 0.260 96 D C 0.007 176.310 176.300 0.006 0.000 1.250 96 D CA -0.655 53.331 54.000 -0.023 0.000 0.763 96 D CB 1.270 42.048 40.800 -0.036 0.000 1.311 96 D HN -0.838 7.531 8.370 -0.001 0.000 0.420 97 T N 0.774 115.333 114.554 0.008 0.000 2.680 97 T HA -0.600 3.836 4.350 0.143 0.000 0.268 97 T C 1.232 175.958 174.700 0.044 0.000 1.033 97 T CA 6.348 68.487 62.100 0.066 0.000 1.152 97 T CB 0.087 68.974 68.868 0.032 0.000 0.859 97 T HN 0.111 8.322 8.240 -0.049 0.000 0.452 98 K N 0.824 121.235 120.400 0.019 0.000 2.001 98 K HA -0.366 3.974 4.320 0.033 0.000 0.208 98 K C 1.988 178.602 176.600 0.023 0.000 1.048 98 K CA 3.370 59.670 56.287 0.022 0.000 0.932 98 K CB -0.248 32.257 32.500 0.009 0.000 0.715 98 K HN -0.265 8.030 8.250 0.000 -0.045 0.437 99 E N -0.578 119.632 120.200 0.016 0.000 2.147 99 E HA -0.413 3.947 4.350 0.016 0.000 0.199 99 E C 2.186 178.802 176.600 0.026 0.000 1.005 99 E CA 3.164 59.575 56.400 0.017 0.000 0.810 99 E CB -0.569 29.137 29.700 0.011 0.000 0.736 99 E HN -0.119 8.528 8.360 0.009 -0.281 0.460 100 A N 0.507 123.344 122.820 0.029 0.000 1.855 100 A HA -0.219 4.124 4.320 0.039 0.000 0.215 100 A C 1.681 179.285 177.584 0.032 0.000 1.191 100 A CA 3.004 55.062 52.037 0.034 0.000 0.613 100 A CB -0.466 18.552 19.000 0.031 0.000 0.829 100 A HN -0.242 7.907 8.150 0.029 0.018 0.442 101 L N -1.871 119.368 121.223 0.028 0.000 1.990 101 L HA -0.375 3.963 4.340 -0.003 0.000 0.213 101 L C 2.248 179.139 176.870 0.035 0.000 1.072 101 L CA 3.106 57.964 54.840 0.029 0.000 0.755 101 L CB -1.183 40.913 42.059 0.062 0.000 0.889 101 L HN -0.607 7.643 8.230 0.033 0.000 0.432 102 D N -1.770 118.652 120.400 0.036 0.000 2.104 102 D HA -0.344 4.316 4.640 0.033 0.000 0.194 102 D C 2.455 178.775 176.300 0.033 0.000 0.994 102 D CA 3.381 57.400 54.000 0.032 0.000 0.830 102 D CB -0.687 40.129 40.800 0.026 0.000 0.959 102 D HN -0.106 8.285 8.370 0.034 0.000 0.452 103 K N -0.200 120.222 120.400 0.037 0.000 2.020 103 K HA -0.295 4.049 4.320 0.040 0.000 0.212 103 K C 2.393 179.028 176.600 0.060 0.000 1.050 103 K CA 2.950 59.265 56.287 0.047 0.000 0.929 103 K CB -0.180 32.352 32.500 0.052 0.000 0.714 103 K HN -0.414 7.857 8.250 0.035 0.000 0.443 104 I N -2.719 117.889 120.570 0.063 0.000 2.399 104 I HA -0.471 3.776 4.170 0.128 0.000 0.254 104 I C 1.931 178.064 176.117 0.026 0.000 1.146 104 I CA 3.668 65.000 61.300 0.053 0.000 1.412 104 I CB -0.427 37.544 38.000 -0.049 0.000 1.076 104 I HN -0.056 8.187 8.210 0.056 0.000 0.432 105 E N 0.374 120.590 120.200 0.027 0.000 2.022 105 E HA -0.252 4.109 4.350 0.018 0.000 0.190 105 E C 2.088 178.705 176.600 0.028 0.000 0.973 105 E CA 3.007 59.422 56.400 0.025 0.000 0.816 105 E CB -0.132 29.584 29.700 0.027 0.000 0.781 105 E HN -0.455 7.767 8.360 0.030 0.156 0.456 106 E N -0.767 119.450 120.200 0.028 0.000 2.187 106 E HA -0.395 3.968 4.350 0.022 0.000 0.199 106 E C 2.334 178.953 176.600 0.031 0.000 1.004 106 E CA 2.976 59.392 56.400 0.026 0.000 0.813 106 E CB -0.205 29.509 29.700 0.024 0.000 0.736 106 E HN -0.205 8.172 8.360 0.029 0.000 0.468 107 E N -1.104 119.121 120.200 0.042 0.000 2.031 107 E HA -0.354 4.022 4.350 0.044 0.000 0.193 107 E C 2.758 179.387 176.600 0.048 0.000 0.994 107 E CA 2.920 59.351 56.400 0.052 0.000 0.800 107 E CB -0.206 29.543 29.700 0.081 0.000 0.752 107 E HN 0.201 8.462 8.360 0.046 0.126 0.447 108 Q N -1.407 118.421 119.800 0.047 0.000 2.234 108 Q HA -0.328 4.040 4.340 0.047 0.000 0.206 108 Q C 2.050 178.067 176.000 0.028 0.000 0.980 108 Q CA 3.028 58.855 55.803 0.039 0.000 0.869 108 Q CB -0.329 28.426 28.738 0.028 0.000 0.912 108 Q HN -0.418 7.880 8.270 0.047 0.000 0.436 109 N N 0.142 118.856 118.700 0.025 0.000 2.149 109 N HA -0.337 4.413 4.740 0.016 0.000 0.188 109 N C 1.715 177.237 175.510 0.018 0.000 1.019 109 N CA 3.418 56.480 53.050 0.019 0.000 0.857 109 N CB 0.049 38.546 38.487 0.017 0.000 0.997 109 N HN -0.473 7.785 8.380 0.027 0.138 0.426 110 K N -0.902 119.511 120.400 0.022 0.000 2.063 110 K HA -0.366 3.964 4.320 0.016 0.000 0.208 110 K C 2.162 178.773 176.600 0.018 0.000 1.048 110 K CA 3.237 59.535 56.287 0.019 0.000 0.928 110 K CB -0.099 32.414 32.500 0.022 0.000 0.713 110 K HN -0.406 7.739 8.250 0.026 0.120 0.442 111 S N -1.406 114.307 115.700 0.022 0.000 2.359 111 S HA -0.262 4.219 4.470 0.019 0.000 0.224 111 S C 1.687 176.296 174.600 0.015 0.000 1.035 111 S CA 2.977 61.189 58.200 0.020 0.000 1.018 111 S CB -0.172 63.043 63.200 0.024 0.000 0.876 111 S HN -0.510 7.716 8.310 0.026 0.099 0.448 112 K N 0.306 120.715 120.400 0.014 0.000 2.063 112 K HA -0.283 4.043 4.320 0.010 0.000 0.208 112 K C 2.493 179.099 176.600 0.010 0.000 1.048 112 K CA 2.997 59.291 56.287 0.011 0.000 0.928 112 K CB 0.004 32.511 32.500 0.010 0.000 0.713 112 K HN -0.698 7.561 8.250 0.016 0.000 0.442 113 K N -1.984 118.422 120.400 0.010 0.000 2.211 113 K HA -0.217 4.107 4.320 0.008 0.000 0.203 113 K C 1.937 178.542 176.600 0.008 0.000 1.050 113 K CA 2.450 58.742 56.287 0.009 0.000 0.945 113 K CB 0.138 32.644 32.500 0.009 0.000 0.732 113 K HN -0.609 7.568 8.250 0.012 0.080 0.451 114 K N -3.384 117.022 120.400 0.010 0.000 2.570 114 K HA 0.003 4.327 4.320 0.008 0.000 0.210 114 K C -0.861 175.744 176.600 0.009 0.000 1.048 114 K CA -0.618 55.674 56.287 0.009 0.000 1.167 114 K CB -0.117 32.389 32.500 0.010 0.000 0.892 114 K HN -0.543 7.574 8.250 0.011 0.140 0.480 115 A N -1.128 121.697 122.820 0.008 0.000 2.709 115 A HA 0.356 4.680 4.320 0.007 0.000 0.241 115 A C 0.202 177.789 177.584 0.006 0.000 0.879 115 A CA 0.017 52.058 52.037 0.007 0.000 1.120 115 A CB 0.735 19.740 19.000 0.009 0.000 1.226 115 A HN -0.387 7.597 8.150 0.008 0.170 0.468 116 Q N 0.713 120.516 119.800 0.005 0.000 2.226 116 Q HA -0.433 3.909 4.340 0.004 0.000 0.204 116 Q C 1.492 177.494 176.000 0.004 0.000 0.975 116 Q CA 2.801 58.607 55.803 0.004 0.000 0.866 116 Q CB -0.367 28.374 28.738 0.004 0.000 0.915 116 Q HN 0.486 8.759 8.270 0.006 0.000 0.440 117 Q N 0.069 119.871 119.800 0.004 0.000 2.204 117 Q HA -0.150 4.192 4.340 0.003 0.000 0.198 117 Q C 1.283 177.285 176.000 0.003 0.000 0.946 117 Q CA 2.315 58.120 55.803 0.003 0.000 0.859 117 Q CB -0.795 27.945 28.738 0.003 0.000 0.946 117 Q HN 0.026 8.272 8.270 0.004 0.027 0.474 118 A N -0.771 122.051 122.820 0.004 0.000 1.898 118 A HA -0.236 4.087 4.320 0.004 0.000 0.216 118 A C 1.579 179.165 177.584 0.004 0.000 1.181 118 A CA 2.503 54.542 52.037 0.004 0.000 0.620 118 A CB -0.701 18.302 19.000 0.005 0.000 0.819 118 A HN -0.106 8.047 8.150 0.005 0.000 0.442 119 A N -2.410 120.413 122.820 0.004 0.000 1.902 119 A HA -0.211 4.111 4.320 0.004 0.000 0.217 119 A C 0.872 178.458 177.584 0.003 0.000 1.181 119 A CA 2.555 54.594 52.037 0.004 0.000 0.623 119 A CB -0.317 18.686 19.000 0.004 0.000 0.818 119 A HN 0.114 8.267 8.150 0.005 0.000 0.443 120 A N -3.132 119.689 122.820 0.002 0.000 1.972 120 A HA -0.244 4.077 4.320 0.001 0.000 0.219 120 A C 1.284 178.869 177.584 0.002 0.000 1.169 120 A CA 2.422 54.460 52.037 0.002 0.000 0.635 120 A CB -0.379 18.622 19.000 0.002 0.000 0.810 120 A HN -0.519 7.633 8.150 0.003 0.000 0.446 121 D N -2.973 117.429 120.400 0.002 0.000 2.144 121 D HA -0.175 4.466 4.640 0.001 0.000 0.200 121 D C 0.362 176.663 176.300 0.001 0.000 0.978 121 D CA 1.792 55.793 54.000 0.002 0.000 0.833 121 D CB 0.353 41.155 40.800 0.002 0.000 0.961 121 D HN -0.477 7.770 8.370 0.002 0.124 0.470 122 T N -2.514 112.041 114.554 0.002 0.000 3.145 122 T HA 0.207 4.557 4.350 0.001 0.000 0.362 122 T C -0.755 173.945 174.700 0.001 0.000 1.340 122 T CA -1.054 61.047 62.100 0.001 0.000 1.069 122 T CB -0.522 68.347 68.868 0.002 0.000 1.129 122 T HN -0.860 7.284 8.240 0.002 0.097 0.585 123 G N 4.473 113.273 108.800 0.000 0.000 2.633 123 G HA2 0.144 4.104 3.960 -0.001 0.000 0.299 123 G HA3 0.144 4.104 3.960 -0.000 0.000 0.299 123 G C -2.620 172.280 174.900 -0.001 0.000 1.501 123 G CA 0.451 45.551 45.100 -0.000 0.000 0.887 123 G HN -0.387 7.903 8.290 0.000 0.000 0.561 124 N N -0.755 117.944 118.700 -0.001 0.000 2.610 124 N HA 0.099 4.838 4.740 -0.001 0.000 0.264 124 N C -1.197 174.312 175.510 -0.002 0.000 1.348 124 N CA -0.774 52.275 53.050 -0.002 0.000 0.819 124 N CB 1.899 40.385 38.487 -0.002 0.000 1.521 124 N HN -0.190 8.189 8.380 -0.002 0.000 0.497 125 N N 0.479 119.178 118.700 -0.003 0.000 2.546 125 N HA 0.168 4.905 4.740 -0.004 0.000 0.238 125 N C -0.928 174.580 175.510 -0.004 0.000 0.984 125 N CA -0.265 52.783 53.050 -0.003 0.000 0.935 125 N CB 0.328 38.813 38.487 -0.003 0.000 1.122 125 N HN 0.247 8.625 8.380 -0.002 0.000 0.510 126 S N 3.771 119.469 115.700 -0.004 0.000 2.399 126 S HA 0.066 4.533 4.470 -0.004 0.000 0.301 126 S C -0.308 174.289 174.600 -0.006 0.000 1.093 126 S CA -0.043 58.155 58.200 -0.005 0.000 1.077 126 S CB 0.427 63.624 63.200 -0.005 0.000 0.980 126 S HN 0.442 8.749 8.310 -0.005 0.000 0.494 127 Q N 7.462 127.258 119.800 -0.006 0.000 2.389 127 Q HA 0.103 4.438 4.340 -0.008 0.000 0.244 127 Q C 0.058 176.053 176.000 -0.008 0.000 1.056 127 Q CA -0.324 55.475 55.803 -0.007 0.000 0.908 127 Q CB -0.212 28.522 28.738 -0.007 0.000 1.273 127 Q HN 0.321 8.588 8.270 -0.005 0.000 0.471 128 V N 0.126 120.035 119.914 -0.009 0.000 3.766 128 V HA -0.008 4.108 4.120 -0.007 0.000 0.286 128 V C 0.321 176.409 176.094 -0.011 0.000 1.055 128 V CA 0.088 62.382 62.300 -0.009 0.000 1.060 128 V CB 0.760 32.577 31.823 -0.010 0.000 1.210 128 V HN 0.002 8.186 8.190 -0.010 0.000 0.457 129 S N 0.697 116.391 115.700 -0.010 0.000 2.652 129 S HA 0.144 4.608 4.470 -0.010 0.000 0.270 129 S C -1.098 173.491 174.600 -0.019 0.000 1.243 129 S CA 0.080 58.273 58.200 -0.011 0.000 0.999 129 S CB 0.352 63.548 63.200 -0.006 0.000 0.973 129 S HN -0.012 8.292 8.310 -0.009 0.000 0.544 130 Q N 0.483 120.269 119.800 -0.023 0.000 3.966 130 Q HA 0.136 4.450 4.340 -0.043 0.000 0.198 130 Q C -1.480 174.489 176.000 -0.050 0.000 0.872 130 Q CA -0.707 55.070 55.803 -0.042 0.000 0.767 130 Q CB 0.396 29.103 28.738 -0.051 0.000 1.516 130 Q HN 0.279 8.539 8.270 -0.017 0.000 0.434 131 N N 0.506 119.189 118.700 -0.029 0.000 2.476 131 N HA 0.235 4.975 4.740 0.000 0.000 0.287 131 N C -0.774 174.729 175.510 -0.012 0.000 1.262 131 N CA -0.238 52.812 53.050 -0.000 0.000 0.980 131 N CB 0.693 39.201 38.487 0.036 0.000 1.163 131 N HN 0.109 8.478 8.380 -0.019 0.000 0.592 132 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 132 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 132 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 132 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 132 Y HN 0.000 8.400 8.280 0.199 0.000 0.758