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 1niq_1_C DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNEL LAGIS 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 T HA 0.000 4.352 4.350 0.003 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 D N 5.328 125.729 120.400 0.001 0.000 2.455 3 D HA -0.035 4.604 4.640 -0.001 0.000 0.241 3 D C -1.282 175.021 176.300 0.004 0.000 1.138 3 D CA 0.550 54.550 54.000 0.000 0.000 0.877 3 D CB 0.695 41.494 40.800 -0.002 0.000 1.187 3 D HN 0.137 8.507 8.370 0.001 0.000 0.451 4 Q N 1.342 121.145 119.800 0.005 0.000 2.295 4 Q HA 0.224 4.571 4.340 0.011 0.000 0.268 4 Q C -1.443 174.566 176.000 0.014 0.000 1.010 4 Q CA -0.604 55.205 55.803 0.011 0.000 0.856 4 Q CB 1.712 30.459 28.738 0.016 0.000 1.349 4 Q HN 0.133 8.404 8.270 0.002 0.000 0.412 5 A N 4.642 127.472 122.820 0.016 0.000 2.269 5 A HA 0.406 4.739 4.320 0.020 0.000 0.302 5 A C -0.114 177.487 177.584 0.029 0.000 1.266 5 A CA -0.302 51.747 52.037 0.020 0.000 0.894 5 A CB 0.050 19.058 19.000 0.014 0.000 1.147 5 A HN 0.197 8.356 8.150 0.015 0.000 0.537 6 T N 3.028 117.606 114.554 0.041 0.000 2.867 6 T HA 0.368 4.740 4.350 0.038 0.000 0.282 6 T C -1.587 173.137 174.700 0.040 0.000 1.000 6 T CA -3.277 58.852 62.100 0.047 0.000 1.042 6 T CB 0.567 69.480 68.868 0.076 0.000 0.973 6 T HN -0.015 8.251 8.240 0.044 0.000 0.465 7 P HA 0.181 4.615 4.420 0.024 0.000 0.282 7 P C -1.672 175.585 177.300 -0.073 0.000 1.274 7 P CA -0.468 62.622 63.100 -0.018 0.000 0.770 7 P CB 0.983 32.654 31.700 -0.048 0.000 0.867 8 N N 3.701 122.408 118.700 0.012 0.000 2.426 8 N HA 0.491 5.312 4.740 -0.173 -0.185 0.257 8 N C -0.688 174.831 175.510 0.014 0.000 1.002 8 N CA -0.233 52.819 53.050 0.004 0.000 0.942 8 N CB 1.503 40.097 38.487 0.178 0.000 1.112 8 N HN 0.077 8.505 8.380 0.080 0.000 0.499 9 L N 2.019 122.972 121.223 -0.449 0.000 2.333 9 L HA 0.548 4.485 4.340 -0.670 0.000 0.263 9 L C -2.789 173.337 176.870 -1.241 0.000 1.014 9 L CA -3.433 50.862 54.840 -0.908 0.000 0.820 9 L CB 3.388 44.606 42.059 -1.401 0.000 1.352 9 L HN 0.823 8.584 8.230 -0.604 0.107 0.421 10 P HA 0.471 4.031 4.420 -1.433 0.000 0.294 10 P C -1.585 175.571 177.300 -0.241 0.000 1.294 10 P CA -1.165 61.365 63.100 -0.951 0.000 0.827 10 P CB 0.779 31.919 31.700 -0.933 0.000 0.992 11 S N 1.823 117.444 115.700 -0.132 0.000 2.707 11 S HA 0.277 5.093 4.470 0.016 -0.337 0.303 11 S C 0.874 175.519 174.600 0.074 0.000 1.132 11 S CA -2.288 55.948 58.200 0.059 0.000 1.046 11 S CB 1.767 65.070 63.200 0.172 0.000 1.004 11 S HN 0.326 8.466 8.310 -0.284 0.000 0.483 12 R N 7.624 128.133 120.500 0.016 0.000 2.056 12 R HA -0.104 4.239 4.340 0.005 0.000 0.227 12 R C 0.562 176.878 176.300 0.028 0.000 1.149 12 R CA 2.929 59.033 56.100 0.007 0.000 0.937 12 R CB 0.531 30.815 30.300 -0.027 0.000 0.835 12 R HN 0.755 9.427 8.270 -0.025 -0.417 0.430 13 D N -3.453 116.975 120.400 0.048 0.000 2.248 13 D HA 0.141 4.793 4.640 0.019 0.000 0.246 13 D C 0.507 176.925 176.300 0.197 0.000 1.027 13 D CA -1.757 52.284 54.000 0.067 0.000 0.853 13 D CB 1.881 42.697 40.800 0.028 0.000 1.243 13 D HN -0.496 7.898 8.370 0.041 0.000 0.462 14 F N 3.789 123.726 119.950 -0.021 0.000 2.128 14 F HA -0.085 4.417 4.527 -0.042 0.000 0.295 14 F C 1.489 177.272 175.800 -0.029 0.000 1.100 14 F CA 1.364 59.349 58.000 -0.025 0.000 1.260 14 F CB 0.129 39.125 39.000 -0.005 0.000 1.009 14 F HN 0.331 8.749 8.300 0.196 0.000 0.476 15 D N -1.552 118.938 120.400 0.149 0.000 2.149 15 D HA -0.315 4.354 4.640 0.049 0.000 0.198 15 D C 2.231 178.554 176.300 0.038 0.000 0.990 15 D CA 3.856 57.896 54.000 0.067 0.000 0.839 15 D CB -0.327 40.506 40.800 0.055 0.000 0.948 15 D HN 0.310 8.784 8.370 0.173 0.000 0.460 16 S N 0.791 116.512 115.700 0.036 0.000 2.359 16 S HA -0.315 4.156 4.470 0.003 0.000 0.223 16 S C 1.988 176.576 174.600 -0.020 0.000 1.039 16 S CA 3.459 61.663 58.200 0.006 0.000 1.042 16 S CB -0.064 63.137 63.200 0.002 0.000 0.915 16 S HN -0.508 8.026 8.310 0.056 -0.191 0.439 17 T N 4.619 119.151 114.554 -0.037 0.000 2.701 17 T HA -0.342 3.930 4.350 -0.130 0.000 0.263 17 T C 1.485 176.161 174.700 -0.040 0.000 1.040 17 T CA 4.238 66.274 62.100 -0.106 0.000 1.147 17 T CB 0.129 68.865 68.868 -0.220 0.000 0.865 17 T HN -0.470 7.771 8.240 0.002 0.000 0.426 18 A N 1.305 124.087 122.820 -0.063 0.000 1.883 18 A HA -0.419 3.886 4.320 -0.025 0.000 0.217 18 A C 1.544 179.162 177.584 0.057 0.000 1.186 18 A CA 3.157 55.184 52.037 -0.018 0.000 0.624 18 A CB -0.729 18.235 19.000 -0.059 0.000 0.822 18 A HN -0.155 7.955 8.150 -0.066 0.000 0.444 19 A N -2.227 120.619 122.820 0.043 0.000 1.940 19 A HA -0.340 3.999 4.320 0.032 0.000 0.219 19 A C 1.579 179.190 177.584 0.044 0.000 1.176 19 A CA 2.818 54.879 52.037 0.041 0.000 0.631 19 A CB -0.736 18.281 19.000 0.028 0.000 0.814 19 A HN -0.237 7.929 8.150 0.028 0.000 0.446 20 F N -0.847 119.026 119.950 -0.129 0.000 2.069 20 F HA -0.435 3.978 4.527 -0.191 0.000 0.298 20 F C 1.239 176.885 175.800 -0.256 0.000 1.113 20 F CA 3.744 61.602 58.000 -0.237 0.000 1.214 20 F CB 0.104 38.890 39.000 -0.357 0.000 0.978 20 F HN -0.701 7.686 8.300 0.144 0.000 0.474 21 Y N -3.198 117.108 120.300 0.010 0.000 2.263 21 Y HA -0.439 4.071 4.550 -0.065 0.000 0.292 21 Y C 2.094 178.062 175.900 0.113 0.000 1.130 21 Y CA 3.149 61.241 58.100 -0.013 0.000 1.179 21 Y CB -0.392 38.002 38.460 -0.110 0.000 0.998 21 Y HN -0.830 7.538 8.280 0.146 0.000 0.532 22 E N -0.466 119.846 120.200 0.188 0.000 2.204 22 E HA -0.336 4.219 4.350 0.187 -0.092 0.194 22 E C 2.862 179.495 176.600 0.055 0.000 0.989 22 E CA 2.588 59.067 56.400 0.132 0.000 0.824 22 E CB -0.322 29.432 29.700 0.090 0.000 0.756 22 E HN 0.173 8.627 8.360 0.156 0.000 0.477 23 R N -1.440 119.050 120.500 -0.016 0.000 2.103 23 R HA -0.274 4.035 4.340 -0.053 0.000 0.242 23 R C 1.731 177.991 176.300 -0.067 0.000 1.142 23 R CA 2.314 58.369 56.100 -0.075 0.000 0.960 23 R CB 0.004 30.206 30.300 -0.163 0.000 0.858 23 R HN -0.705 7.547 8.270 -0.030 0.000 0.439 24 L N -2.817 118.389 121.223 -0.029 0.000 2.718 24 L HA -0.011 4.462 4.340 -0.019 -0.145 0.242 24 L C -0.208 176.828 176.870 0.277 0.000 1.203 24 L CA -0.366 54.547 54.840 0.122 0.000 1.011 24 L CB -1.017 41.159 42.059 0.195 0.000 1.250 24 L HN -0.612 7.493 8.230 -0.034 0.105 0.437 25 G N -3.199 105.673 108.800 0.120 0.000 2.212 25 G HA2 -0.364 3.598 3.960 0.003 0.000 0.266 25 G HA3 -0.364 3.554 3.960 -0.070 0.000 0.266 25 G C 0.228 175.108 174.900 -0.034 0.000 0.978 25 G CA 0.744 45.847 45.100 0.005 0.000 0.632 25 G HN -0.691 7.540 8.290 0.081 0.108 0.537 26 F N 3.312 123.328 119.950 0.111 0.000 2.515 26 F HA 0.026 4.583 4.527 0.077 0.017 0.353 26 F C 0.187 176.027 175.800 0.067 0.000 1.213 26 F CA -0.229 57.830 58.000 0.099 0.000 1.194 26 F CB -1.543 37.545 39.000 0.147 0.000 1.488 26 F HN -0.470 8.038 8.300 0.472 0.075 0.619 27 G N 1.431 110.321 108.800 0.150 0.000 2.544 27 G HA2 0.067 4.272 3.960 0.096 0.000 0.242 27 G HA3 0.067 4.070 3.960 0.072 0.000 0.242 27 G C -1.065 173.897 174.900 0.104 0.000 1.247 27 G CA -0.832 44.330 45.100 0.104 0.000 0.840 27 G HN -0.410 7.930 8.290 0.084 0.000 0.578 28 I N 4.726 125.341 120.570 0.074 0.000 2.349 28 I HA -0.113 4.095 4.170 0.063 0.000 0.302 28 I C 0.844 177.007 176.117 0.077 0.000 1.180 28 I CA 0.772 62.107 61.300 0.059 0.000 1.405 28 I CB -1.572 36.441 38.000 0.021 0.000 1.474 28 I HN 0.203 8.810 8.210 0.064 -0.359 0.632 29 V N 4.856 124.839 119.914 0.115 0.000 2.453 29 V HA -0.093 4.091 4.120 0.107 0.000 0.247 29 V C -0.392 175.830 176.094 0.213 0.000 1.048 29 V CA 1.997 64.381 62.300 0.141 0.000 1.049 29 V CB 0.500 32.406 31.823 0.138 0.000 0.672 29 V HN -0.063 8.152 8.190 0.121 0.047 0.457 30 F N 1.880 121.872 119.950 0.070 0.000 2.578 30 F HA 0.291 4.866 4.527 0.079 0.000 0.311 30 F C -2.627 173.222 175.800 0.081 0.000 1.094 30 F CA -0.664 57.389 58.000 0.088 0.000 0.923 30 F CB 3.380 42.453 39.000 0.122 0.000 1.230 30 F HN -0.962 7.496 8.300 0.262 0.000 0.450 31 R N 7.765 127.891 120.500 -0.623 0.000 2.515 31 R HA 0.238 4.470 4.340 -0.418 -0.143 0.278 31 R C -1.896 174.117 176.300 -0.479 0.000 1.107 31 R CA -0.281 55.538 56.100 -0.468 0.000 0.945 31 R CB 2.705 32.910 30.300 -0.160 0.000 1.219 31 R HN 0.181 8.030 8.270 -0.702 0.000 0.434 32 D N 6.253 126.474 120.400 -0.299 0.000 3.013 32 D HA 0.160 4.745 4.640 -0.091 0.000 0.235 32 D C -0.240 176.140 176.300 0.132 0.000 1.540 32 D CA 0.410 54.370 54.000 -0.068 0.000 1.303 32 D CB 0.577 41.348 40.800 -0.048 0.000 0.980 32 D HN 0.341 8.576 8.370 -0.226 0.000 0.250 33 A N -0.964 121.992 122.820 0.226 0.000 1.602 33 A HA 0.204 4.506 4.320 -0.030 0.000 0.198 33 A C 0.988 178.607 177.584 0.059 0.000 1.957 33 A CA 0.340 52.425 52.037 0.081 0.000 1.550 33 A CB 0.904 19.914 19.000 0.015 0.000 1.537 33 A HN 0.046 8.368 8.150 0.286 0.000 0.312 34 G N -1.143 107.818 108.800 0.268 0.000 2.494 34 G HA2 -0.024 4.095 3.960 0.265 0.000 0.216 34 G HA3 -0.024 4.150 3.960 0.357 0.000 0.216 34 G C -1.411 173.943 174.900 0.757 0.000 1.140 34 G CA 0.105 45.442 45.100 0.395 0.000 0.801 34 G HN -0.262 8.382 8.290 0.298 -0.175 0.536 35 W N 0.354 121.991 121.300 0.561 0.000 3.032 35 W HA 0.470 5.430 4.660 0.500 0.000 0.335 35 W C -2.950 173.807 176.519 0.397 0.000 1.154 35 W CA -1.005 56.659 57.345 0.531 0.000 1.204 35 W CB 4.297 34.040 29.460 0.473 0.000 1.416 35 W HN -0.002 8.975 8.180 0.764 -0.338 0.521 36 M N 6.058 125.699 119.600 0.068 0.000 2.164 36 M HA 0.409 5.049 4.480 0.022 -0.147 0.260 36 M C -2.689 173.606 176.300 -0.008 0.000 0.974 36 M CA -0.387 54.823 55.300 -0.151 0.000 1.020 36 M CB 3.097 35.133 32.600 -0.940 0.000 1.903 36 M HN 0.304 8.449 8.290 -0.242 0.000 0.469 37 I N 6.529 127.254 120.570 0.258 0.000 2.312 37 I HA 0.221 4.603 4.170 0.101 -0.151 0.291 37 I C -1.411 174.789 176.117 0.138 0.000 1.031 37 I CA -0.537 60.883 61.300 0.200 0.000 1.293 37 I CB 0.495 38.666 38.000 0.284 0.000 1.403 37 I HN 0.250 8.743 8.210 0.473 0.000 0.484 38 L N 7.792 129.079 121.223 0.106 0.000 2.294 38 L HA 0.422 5.007 4.340 0.131 -0.166 0.283 38 L C -1.609 175.430 176.870 0.283 0.000 1.015 38 L CA -1.270 53.648 54.840 0.131 0.000 0.831 38 L CB 0.756 42.807 42.059 -0.013 0.000 1.217 38 L HN 0.725 9.012 8.230 0.094 0.000 0.420 39 Q N 4.255 124.219 119.800 0.274 0.000 2.290 39 Q HA 0.492 5.253 4.340 0.315 -0.232 0.269 39 Q C -1.199 174.833 176.000 0.054 0.000 1.016 39 Q CA -1.512 54.422 55.803 0.219 0.000 0.754 39 Q CB 3.932 32.749 28.738 0.133 0.000 1.247 39 Q HN 0.407 8.800 8.270 0.204 0.000 0.451 40 R N 10.022 130.399 120.500 -0.204 0.000 2.870 40 R HA 0.097 4.408 4.340 -0.248 -0.120 0.254 40 R C 0.272 176.450 176.300 -0.203 0.000 1.392 40 R CA -1.027 54.840 56.100 -0.388 0.000 1.322 40 R CB -0.899 28.828 30.300 -0.954 0.000 1.205 40 R HN -0.120 8.074 8.270 -0.126 0.000 0.597 41 G N 7.764 116.509 108.800 -0.093 0.000 2.889 41 G HA2 -0.468 3.475 3.960 -0.030 0.000 0.308 41 G HA3 -0.468 3.455 3.960 -0.062 0.000 0.308 41 G C 0.106 174.990 174.900 -0.028 0.000 1.248 41 G CA 1.485 46.554 45.100 -0.052 0.000 0.982 41 G HN 0.069 8.270 8.290 -0.065 0.050 0.571 42 D N 4.881 125.261 120.400 -0.033 0.000 2.289 42 D HA -0.017 4.625 4.640 0.003 0.000 0.207 42 D C 0.427 176.729 176.300 0.004 0.000 0.966 42 D CA 1.093 55.087 54.000 -0.011 0.000 0.868 42 D CB 0.513 41.305 40.800 -0.012 0.000 0.943 42 D HN 0.020 8.361 8.370 -0.049 0.000 0.514 43 L N 1.472 122.685 121.223 -0.017 0.000 2.451 43 L HA -0.027 4.354 4.340 0.068 0.000 0.272 43 L C -1.527 175.451 176.870 0.181 0.000 1.258 43 L CA -0.629 54.248 54.840 0.061 0.000 1.132 43 L CB -1.581 40.473 42.059 -0.010 0.000 1.361 43 L HN -0.676 7.510 8.230 -0.074 0.000 0.438 44 M N 4.728 124.406 119.600 0.130 0.000 2.146 44 M HA -0.005 4.571 4.480 0.160 0.000 0.352 44 M C -1.458 174.903 176.300 0.101 0.000 1.343 44 M CA 0.087 55.464 55.300 0.129 0.000 1.115 44 M CB 0.665 33.316 32.600 0.085 0.000 1.657 44 M HN -0.276 8.011 8.290 0.084 0.054 0.471 45 L N 7.423 128.697 121.223 0.085 0.000 2.319 45 L HA 0.356 4.622 4.340 -0.123 0.000 0.281 45 L C -1.395 175.420 176.870 -0.092 0.000 1.005 45 L CA -0.950 53.849 54.840 -0.068 0.000 0.828 45 L CB 1.536 43.502 42.059 -0.155 0.000 1.227 45 L HN 0.578 8.904 8.230 0.160 0.000 0.415 46 E N 3.303 123.368 120.200 -0.225 0.000 2.014 46 E HA 0.234 4.460 4.350 -0.206 0.000 0.275 46 E C -1.372 174.832 176.600 -0.661 0.000 0.997 46 E CA -0.945 55.261 56.400 -0.323 0.000 0.804 46 E CB 0.768 30.399 29.700 -0.116 0.000 1.090 46 E HN 0.107 8.333 8.360 -0.223 0.000 0.401 47 F N 5.604 125.208 119.950 -0.577 0.000 2.350 47 F HA 0.322 4.722 4.527 -0.533 -0.193 0.365 47 F C -0.140 175.348 175.800 -0.520 0.000 1.122 47 F CA -0.648 57.025 58.000 -0.546 0.000 1.139 47 F CB 0.730 39.451 39.000 -0.465 0.000 1.220 47 F HN 0.540 8.712 8.300 -0.215 0.000 0.499 48 F N 2.550 122.234 119.950 -0.443 0.000 2.375 48 F HA 0.583 5.225 4.527 -0.026 -0.131 0.333 48 F C -1.286 174.637 175.800 0.204 0.000 1.104 48 F CA -3.370 54.544 58.000 -0.143 0.000 1.149 48 F CB 1.159 40.025 39.000 -0.224 0.000 1.190 48 F HN 0.759 8.703 8.300 -0.593 0.000 0.533 49 A N 1.600 124.730 122.820 0.517 0.000 2.489 49 A HA -0.172 4.503 4.320 0.322 -0.162 0.289 49 A C -0.893 176.850 177.584 0.265 0.000 1.216 49 A CA 0.180 52.397 52.037 0.299 0.000 0.883 49 A CB -0.586 18.445 19.000 0.052 0.000 1.110 49 A HN 0.473 8.900 8.150 0.631 0.102 0.523 50 H N 7.249 126.328 119.070 0.015 0.000 2.348 50 H HA 0.256 4.882 4.556 0.116 0.000 0.232 50 H C -2.198 173.126 175.328 -0.007 0.000 1.419 50 H CA -2.379 53.675 56.048 0.009 0.000 1.416 50 H CB 0.097 29.761 29.762 -0.162 0.000 1.510 50 H HN 0.166 8.408 8.280 0.129 0.115 0.507 51 P HA -0.024 4.394 4.420 -0.002 0.000 0.223 51 P C 0.458 177.779 177.300 0.034 0.000 1.151 51 P CA 0.811 63.936 63.100 0.042 0.000 0.787 51 P CB 0.870 32.590 31.700 0.032 0.000 0.788 52 G N 1.146 110.017 108.800 0.117 0.000 3.213 52 G HA2 0.005 3.995 3.960 0.050 0.000 0.263 52 G HA3 0.005 4.062 3.960 0.162 0.000 0.263 52 G C -1.708 173.167 174.900 -0.043 0.000 0.829 52 G CA -0.435 44.718 45.100 0.088 0.000 1.983 52 G HN 0.167 8.551 8.290 0.251 0.057 0.616 53 L N 2.212 123.331 121.223 -0.174 0.000 2.381 53 L HA 0.308 4.469 4.340 -0.299 0.000 0.274 53 L C -1.832 174.964 176.870 -0.123 0.000 0.988 53 L CA -0.016 54.654 54.840 -0.284 0.000 0.824 53 L CB 3.791 45.563 42.059 -0.477 0.000 1.263 53 L HN -0.756 7.331 8.230 -0.112 0.076 0.410 54 D N 6.693 127.050 120.400 -0.071 0.000 2.316 54 D HA 0.308 4.917 4.640 -0.052 0.000 0.245 54 D C -0.927 175.310 176.300 -0.104 0.000 1.171 54 D CA -3.084 50.883 54.000 -0.055 0.000 0.856 54 D CB 1.720 42.515 40.800 -0.008 0.000 1.090 54 D HN 0.254 8.592 8.370 -0.053 0.000 0.476 55 P HA -0.131 4.240 4.420 -0.276 -0.117 0.218 55 P C 0.320 177.443 177.300 -0.295 0.000 1.146 55 P CA 1.194 64.082 63.100 -0.352 0.000 0.813 55 P CB 0.502 31.730 31.700 -0.787 0.000 0.778 56 L N -4.529 116.578 121.223 -0.194 0.000 2.044 56 L HA -0.125 4.132 4.340 -0.139 0.000 0.205 56 L C 0.683 177.516 176.870 -0.062 0.000 1.075 56 L CA 1.711 56.484 54.840 -0.112 0.000 0.747 56 L CB -0.290 41.738 42.059 -0.051 0.000 0.903 56 L HN -0.545 7.530 8.230 -0.153 0.064 0.435 57 A N -3.716 119.105 122.820 0.002 0.000 2.261 57 A HA 0.005 4.409 4.320 0.139 0.000 0.208 57 A C 0.121 177.804 177.584 0.165 0.000 1.223 57 A CA 0.224 52.324 52.037 0.104 0.000 0.833 57 A CB -0.014 19.058 19.000 0.121 0.000 0.830 57 A HN -0.480 7.973 8.150 -0.008 -0.308 0.483 58 S N -0.157 115.585 115.700 0.070 0.000 3.065 58 S HA -0.046 4.624 4.470 0.333 0.000 0.311 58 S C -0.199 174.507 174.600 0.176 0.000 1.204 58 S CA -0.919 57.397 58.200 0.194 0.000 1.040 58 S CB -0.538 62.719 63.200 0.095 0.000 1.436 58 S HN -0.235 7.979 8.310 -0.020 0.084 0.532 59 W N 8.525 129.815 121.300 -0.017 0.000 1.438 59 W HA -0.037 4.591 4.660 -0.054 0.000 0.455 59 W C -1.558 174.767 176.519 -0.323 0.000 0.656 59 W CA 0.278 57.533 57.345 -0.150 0.000 2.049 59 W CB -1.784 27.562 29.460 -0.190 0.000 1.683 59 W HN -0.071 8.348 8.180 0.399 0.000 0.228 60 F N 2.837 122.864 119.950 0.128 0.000 2.771 60 F HA 0.289 4.880 4.527 0.106 0.000 0.365 60 F C -1.411 174.403 175.800 0.024 0.000 1.169 60 F CA -0.838 57.207 58.000 0.074 0.000 1.093 60 F CB 1.253 40.267 39.000 0.025 0.000 1.363 60 F HN -0.239 8.132 8.300 0.253 0.081 0.496 61 S N 3.227 119.022 115.700 0.159 0.000 2.578 61 S HA 0.672 5.354 4.470 0.101 -0.151 0.301 61 S C -0.985 173.664 174.600 0.082 0.000 1.091 61 S CA -1.418 56.842 58.200 0.101 0.000 1.032 61 S CB 2.386 65.625 63.200 0.065 0.000 1.064 61 S HN 0.131 8.530 8.310 0.147 0.000 0.508 62 C N 1.387 120.727 119.300 0.067 0.000 2.811 62 C HA 0.419 4.903 4.460 0.040 0.000 0.352 62 C C -0.326 174.699 174.990 0.059 0.000 1.098 62 C CA -1.477 57.569 59.018 0.046 0.000 1.295 62 C CB 3.169 30.917 27.740 0.012 0.000 1.758 62 C HN 0.182 8.459 8.230 0.079 0.000 0.488 63 C N 4.907 124.237 119.300 0.050 0.000 2.514 63 C HA 0.175 4.856 4.460 0.087 -0.169 0.392 63 C C -0.007 175.021 174.990 0.063 0.000 1.294 63 C CA -0.484 58.573 59.018 0.064 0.000 1.957 63 C CB 0.632 28.401 27.740 0.048 0.000 2.541 63 C HN 0.407 8.658 8.230 0.035 0.000 0.569 64 L N 6.004 127.272 121.223 0.074 0.000 2.268 64 L HA 0.078 4.439 4.340 0.036 0.000 0.289 64 L C -0.811 176.081 176.870 0.037 0.000 1.064 64 L CA -0.881 53.981 54.840 0.037 0.000 0.824 64 L CB -0.083 41.963 42.059 -0.023 0.000 1.202 64 L HN 0.317 8.607 8.230 0.099 0.000 0.433 65 R N 4.633 125.153 120.500 0.033 0.000 2.608 65 R HA 0.012 4.395 4.340 0.073 0.000 0.277 65 R C -1.102 175.215 176.300 0.029 0.000 1.341 65 R CA -0.306 55.822 56.100 0.046 0.000 1.199 65 R CB -1.042 29.285 30.300 0.045 0.000 1.156 65 R HN 0.441 8.728 8.270 0.028 0.000 0.558 66 L N 4.823 126.068 121.223 0.036 0.000 2.275 66 L HA 0.133 4.474 4.340 0.002 0.000 0.288 66 L C 0.195 177.091 176.870 0.042 0.000 1.046 66 L CA -0.350 54.506 54.840 0.026 0.000 0.805 66 L CB 0.994 43.077 42.059 0.040 0.000 1.193 66 L HN -0.081 8.184 8.230 0.057 0.000 0.426 67 D N 1.837 122.256 120.400 0.032 0.000 2.312 67 D HA -0.151 4.511 4.640 0.037 0.000 0.211 67 D C -0.224 176.097 176.300 0.036 0.000 0.964 67 D CA 2.323 56.343 54.000 0.033 0.000 0.877 67 D CB 0.514 41.328 40.800 0.024 0.000 0.924 67 D HN 0.530 8.913 8.370 0.021 0.000 0.515 68 D N -1.846 118.581 120.400 0.044 0.000 2.375 68 D HA 0.073 4.908 4.640 0.046 -0.167 0.247 68 D C 0.119 176.470 176.300 0.085 0.000 1.061 68 D CA -1.042 52.991 54.000 0.055 0.000 0.834 68 D CB 1.610 42.441 40.800 0.052 0.000 1.247 68 D HN -0.716 7.681 8.370 0.044 0.000 0.489 69 L N 4.714 125.991 121.223 0.090 0.000 2.418 69 L HA 0.042 4.489 4.340 0.178 0.000 0.218 69 L C 0.418 177.386 176.870 0.164 0.000 1.125 69 L CA 0.212 55.133 54.840 0.135 0.000 0.835 69 L CB 0.396 42.514 42.059 0.099 0.000 0.953 69 L HN -0.037 8.472 8.230 0.065 -0.240 0.454 70 A N -0.698 122.192 122.820 0.118 0.000 1.902 70 A HA -0.303 4.101 4.320 0.141 0.000 0.217 70 A C 1.773 179.435 177.584 0.130 0.000 1.181 70 A CA 3.123 55.232 52.037 0.119 0.000 0.623 70 A CB -0.922 18.122 19.000 0.073 0.000 0.818 70 A HN -0.251 8.381 8.150 0.090 -0.429 0.443 71 E N -0.814 119.458 120.200 0.119 0.000 2.013 71 E HA -0.332 4.060 4.350 0.070 0.000 0.202 71 E C 1.752 178.433 176.600 0.136 0.000 1.018 71 E CA 2.857 59.323 56.400 0.110 0.000 0.834 71 E CB -0.382 29.380 29.700 0.103 0.000 0.770 71 E HN -0.653 8.017 8.360 0.107 -0.245 0.459 72 F N -0.530 119.458 119.950 0.064 0.000 2.216 72 F HA -0.309 4.236 4.527 0.029 0.000 0.300 72 F C 1.930 177.772 175.800 0.070 0.000 1.085 72 F CA 3.191 61.231 58.000 0.067 0.000 1.326 72 F CB 0.106 39.164 39.000 0.097 0.000 1.027 72 F HN -0.042 8.452 8.300 0.324 0.000 0.497 73 Y N 0.284 120.597 120.300 0.022 0.000 2.220 73 Y HA -0.527 3.953 4.550 -0.117 0.000 0.291 73 Y C 1.579 177.425 175.900 -0.091 0.000 1.129 73 Y CA 4.635 62.706 58.100 -0.049 0.000 1.161 73 Y CB 0.067 38.550 38.460 0.038 0.000 0.997 73 Y HN -0.661 7.773 8.280 0.312 0.034 0.522 74 R N -1.511 118.986 120.500 -0.004 0.000 2.091 74 R HA -0.495 3.801 4.340 -0.072 0.000 0.238 74 R C 2.407 178.613 176.300 -0.157 0.000 1.136 74 R CA 3.711 59.771 56.100 -0.067 0.000 0.959 74 R CB -0.458 29.844 30.300 0.004 0.000 0.856 74 R HN -0.335 7.992 8.270 0.095 0.000 0.437 75 Q N 0.924 120.614 119.800 -0.184 0.000 2.045 75 Q HA -0.351 3.883 4.340 -0.177 0.000 0.206 75 Q C 2.121 177.903 176.000 -0.365 0.000 0.991 75 Q CA 3.307 58.959 55.803 -0.252 0.000 0.851 75 Q CB -0.131 28.455 28.738 -0.254 0.000 0.911 75 Q HN 0.346 8.539 8.270 -0.128 0.000 0.418 76 C N -1.600 117.381 119.300 -0.531 0.000 2.398 76 C HA -0.590 3.566 4.460 -0.507 0.000 0.276 76 C C 2.029 176.783 174.990 -0.394 0.000 1.222 76 C CA 4.935 63.638 59.018 -0.526 0.000 1.746 76 C CB -0.209 27.144 27.740 -0.644 0.000 2.039 76 C HN -0.310 7.545 8.230 -0.625 0.000 0.470 77 K N -2.778 117.390 120.400 -0.386 0.000 2.057 77 K HA -0.211 3.971 4.320 -0.229 0.000 0.207 77 K C 1.709 178.206 176.600 -0.172 0.000 1.049 77 K CA 2.803 58.940 56.287 -0.250 0.000 0.931 77 K CB -0.068 32.308 32.500 -0.207 0.000 0.714 77 K HN -0.489 7.472 8.250 -0.483 0.000 0.440 78 S N -1.547 114.055 115.700 -0.164 0.000 2.395 78 S HA -0.072 4.340 4.470 -0.098 0.000 0.225 78 S C 1.987 176.512 174.600 -0.126 0.000 1.027 78 S CA 2.151 60.278 58.200 -0.122 0.000 0.965 78 S CB 1.057 64.197 63.200 -0.100 0.000 0.812 78 S HN -0.245 7.947 8.310 -0.196 0.000 0.482 79 V N -2.580 117.237 119.914 -0.162 0.000 2.427 79 V HA -0.004 4.044 4.120 -0.121 0.000 0.248 79 V C 0.578 176.586 176.094 -0.144 0.000 1.051 79 V CA 1.002 63.208 62.300 -0.156 0.000 1.048 79 V CB 0.173 31.880 31.823 -0.194 0.000 0.666 79 V HN -0.076 7.995 8.190 -0.199 0.000 0.456 80 G N 0.164 108.869 108.800 -0.157 0.000 2.508 80 G HA2 -0.101 3.799 3.960 -0.100 0.000 0.232 80 G HA3 -0.101 3.803 3.960 -0.093 0.000 0.232 80 G C -1.586 173.248 174.900 -0.109 0.000 1.450 80 G CA -0.304 44.726 45.100 -0.116 0.000 0.923 80 G HN -0.763 7.414 8.290 -0.187 0.000 0.559 81 I N 1.657 122.148 120.570 -0.132 0.000 2.500 81 I HA 0.265 4.422 4.170 -0.021 0.000 0.286 81 I C -2.165 173.892 176.117 -0.100 0.000 1.063 81 I CA -0.793 60.451 61.300 -0.093 0.000 1.062 81 I CB 2.113 40.032 38.000 -0.136 0.000 1.223 81 I HN -0.442 7.668 8.210 -0.166 0.000 0.435 82 Q N 6.394 126.158 119.800 -0.059 0.000 2.288 82 Q HA 0.082 4.387 4.340 -0.057 0.000 0.254 82 Q C -0.953 175.020 176.000 -0.044 0.000 0.932 82 Q CA -0.796 54.977 55.803 -0.050 0.000 0.902 82 Q CB 0.944 29.662 28.738 -0.033 0.000 1.203 82 Q HN 0.393 8.641 8.270 -0.036 0.000 0.415 83 E N 5.610 125.798 120.200 -0.020 0.000 2.003 83 E HA 0.072 4.617 4.350 0.010 -0.189 0.279 83 E C -0.615 176.021 176.600 0.061 0.000 1.132 83 E CA -0.199 56.221 56.400 0.032 0.000 0.888 83 E CB 0.111 29.860 29.700 0.082 0.000 1.056 83 E HN 0.337 8.682 8.360 -0.024 0.000 0.399 84 T N 5.571 120.167 114.554 0.069 0.000 3.032 84 T HA 0.336 4.745 4.350 0.099 0.000 0.312 84 T C 0.749 175.583 174.700 0.223 0.000 1.078 84 T CA -1.964 60.196 62.100 0.101 0.000 1.028 84 T CB 1.546 70.443 68.868 0.047 0.000 1.091 84 T HN -0.396 7.847 8.240 0.005 0.000 0.457 85 S N 7.815 123.636 115.700 0.202 0.000 2.356 85 S HA -0.133 4.527 4.470 0.318 0.000 0.223 85 S C 0.617 175.310 174.600 0.154 0.000 1.032 85 S CA 1.794 60.111 58.200 0.195 0.000 1.005 85 S CB 0.086 63.330 63.200 0.074 0.000 0.867 85 S HN 0.531 8.919 8.310 0.131 0.000 0.449 86 S N 2.001 117.760 115.700 0.099 0.000 2.429 86 S HA 0.125 4.650 4.470 0.091 0.000 0.302 86 S C -1.373 173.266 174.600 0.065 0.000 1.115 86 S CA -0.288 57.959 58.200 0.078 0.000 1.095 86 S CB 0.308 63.537 63.200 0.049 0.000 0.987 86 S HN -0.542 7.819 8.310 0.085 0.000 0.474 87 G N 5.259 114.109 108.800 0.084 0.000 2.352 87 G HA2 -0.057 3.889 3.960 -0.023 0.000 0.305 87 G HA3 -0.057 3.907 3.960 0.007 0.000 0.305 87 G C -3.495 171.485 174.900 0.133 0.000 1.537 87 G CA 0.052 45.176 45.100 0.041 0.000 0.959 87 G HN 0.005 8.368 8.290 0.121 0.000 0.668 88 Y N -2.771 117.495 120.300 -0.056 0.000 2.323 88 Y HA 0.447 4.940 4.550 -0.095 0.000 0.322 88 Y C -2.373 173.448 175.900 -0.132 0.000 1.133 88 Y CA -2.871 55.172 58.100 -0.094 0.000 1.093 88 Y CB 1.148 39.553 38.460 -0.093 0.000 1.203 88 Y HN -0.083 8.068 8.280 -0.215 0.000 0.427 89 P HA 0.102 4.694 4.420 -0.064 -0.211 0.275 89 P C -1.793 175.503 177.300 -0.008 0.000 1.228 89 P CA -0.337 62.721 63.100 -0.070 0.000 0.786 89 P CB 1.157 32.761 31.700 -0.160 0.000 0.927 90 R N -2.762 117.733 120.500 -0.008 0.000 2.740 90 R HA 0.692 5.172 4.340 -0.058 -0.175 0.273 90 R C -1.377 174.839 176.300 -0.140 0.000 0.998 90 R CA -1.670 54.386 56.100 -0.072 0.000 0.900 90 R CB 3.924 34.178 30.300 -0.076 0.000 1.223 90 R HN 0.059 8.329 8.270 0.001 0.000 0.466 91 I N -4.490 115.960 120.570 -0.201 0.000 2.689 91 I HA 0.823 5.080 4.170 -0.130 -0.165 0.299 91 I C -1.443 174.547 176.117 -0.211 0.000 1.059 91 I CA -2.096 59.116 61.300 -0.147 0.000 1.055 91 I CB 3.693 41.644 38.000 -0.082 0.000 1.243 91 I HN -0.080 8.036 8.210 -0.157 0.000 0.425 92 H N 2.743 121.975 119.070 0.270 0.000 2.637 92 H HA 0.484 5.140 4.556 0.166 0.000 0.363 92 H C -0.699 174.672 175.328 0.072 0.000 1.131 92 H CA -1.522 54.631 56.048 0.175 0.000 1.183 92 H CB 4.025 33.844 29.762 0.095 0.000 1.637 92 H HN -0.160 8.231 8.280 0.185 0.000 0.531 93 A N 2.988 125.847 122.820 0.063 0.000 2.386 93 A HA 0.110 3.895 4.320 -0.893 0.000 0.246 93 A C -1.461 175.909 177.584 -0.356 0.000 1.089 93 A CA -1.635 50.203 52.037 -0.330 0.000 0.790 93 A CB -0.629 18.305 19.000 -0.110 0.000 1.042 93 A HN 0.520 8.778 8.150 0.179 0.000 0.497 94 P HA -0.061 4.247 4.420 -0.187 0.000 0.263 94 P C -1.395 175.821 177.300 -0.139 0.000 1.345 94 P CA 0.278 63.236 63.100 -0.237 0.000 1.119 94 P CB -1.085 30.484 31.700 -0.218 0.000 1.363 95 E N 3.711 123.849 120.200 -0.103 0.000 2.283 95 E HA 0.084 4.384 4.350 -0.083 0.000 0.271 95 E C -0.092 176.439 176.600 -0.116 0.000 1.031 95 E CA -1.445 54.903 56.400 -0.087 0.000 0.868 95 E CB 1.977 31.643 29.700 -0.057 0.000 1.094 95 E HN -0.265 8.041 8.360 -0.091 0.000 0.401 96 L N 3.296 124.446 121.223 -0.121 0.000 2.416 96 L HA 0.004 4.381 4.340 -0.205 -0.160 0.272 96 L C 0.356 177.096 176.870 -0.216 0.000 1.161 96 L CA 0.595 55.334 54.840 -0.168 0.000 0.845 96 L CB 0.503 42.486 42.059 -0.127 0.000 1.119 96 L HN 0.315 8.489 8.230 -0.094 0.000 0.464 97 Q N 1.174 120.749 119.800 -0.375 0.000 2.342 97 Q HA 0.264 4.415 4.340 -0.315 0.000 0.267 97 Q C 0.172 175.884 176.000 -0.481 0.000 1.038 97 Q CA -1.528 53.940 55.803 -0.558 0.000 0.832 97 Q CB 2.066 30.064 28.738 -1.233 0.000 1.323 97 Q HN 0.177 8.200 8.270 -0.412 0.000 0.448 98 E N 5.171 125.244 120.200 -0.211 0.000 2.346 98 E HA -0.018 4.308 4.350 -0.040 0.000 0.317 98 E C -1.564 175.157 176.600 0.202 0.000 1.404 98 E CA 0.380 56.782 56.400 0.003 0.000 1.534 98 E CB -2.264 nan 29.700 nan 0.000 1.309 98 E HN 0.691 8.988 8.360 -0.105 0.000 0.499 99 W N -0.688 120.616 121.300 0.007 0.000 5.315 99 W HA -0.048 4.617 4.660 0.009 0.000 0.156 99 W C -0.688 175.836 176.519 0.009 0.000 1.387 99 W CA 0.496 57.847 57.345 0.009 0.000 1.815 99 W CB 1.126 30.593 29.460 0.012 0.000 0.537 99 W HN 0.257 8.208 8.180 -0.241 0.085 1.106 100 G N 1.183 109.943 108.800 -0.068 0.000 2.736 100 G HA2 0.276 4.239 3.960 0.004 0.000 0.152 100 G HA3 0.276 4.446 3.960 0.086 -0.158 0.152 100 G C -0.931 173.813 174.900 -0.261 0.000 1.537 100 G CA 0.004 45.063 45.100 -0.069 0.000 0.861 100 G HN -0.132 7.763 8.290 -0.658 0.000 0.736 101 G N 0.710 109.277 108.800 -0.387 0.000 2.583 101 G HA2 0.322 4.157 3.960 -0.208 0.000 0.214 101 G HA3 0.322 4.174 3.960 -0.179 0.000 0.214 101 G C -1.892 172.778 174.900 -0.384 0.000 2.072 101 G CA -0.509 44.417 45.100 -0.291 0.000 0.745 101 G HN 0.223 8.694 8.290 -0.358 -0.395 0.762 102 T N 1.936 116.302 114.554 -0.314 0.000 2.982 102 T HA 0.641 4.953 4.350 -0.301 -0.143 0.321 102 T C -2.532 172.102 174.700 -0.110 0.000 1.229 102 T CA -0.963 61.000 62.100 -0.228 0.000 1.044 102 T CB 1.778 70.562 68.868 -0.140 0.000 1.184 102 T HN -0.374 7.718 8.240 -0.247 0.000 0.477 103 M N 7.940 127.511 119.600 -0.048 0.000 2.267 103 M HA 0.720 5.485 4.480 0.122 -0.212 0.289 103 M C -2.451 173.887 176.300 0.063 0.000 1.043 103 M CA -1.043 54.314 55.300 0.096 0.000 0.928 103 M CB 4.375 37.140 32.600 0.275 0.000 1.613 103 M HN -0.005 8.228 8.290 -0.096 0.000 0.450 104 A N 4.472 127.335 122.820 0.072 0.000 2.248 104 A HA 0.576 5.098 4.320 0.019 -0.191 0.316 104 A C -2.197 175.501 177.584 0.190 0.000 1.101 104 A CA -2.280 49.795 52.037 0.063 0.000 0.875 104 A CB 3.202 22.157 19.000 -0.075 0.000 1.207 104 A HN 0.625 8.843 8.150 0.114 0.000 0.504 105 A N -2.299 120.663 122.820 0.237 0.000 2.355 105 A HA 0.757 5.330 4.320 0.218 -0.123 0.324 105 A C -2.076 175.637 177.584 0.214 0.000 1.117 105 A CA -2.126 50.049 52.037 0.230 0.000 0.785 105 A CB 3.157 22.320 19.000 0.272 0.000 1.254 105 A HN 0.328 8.620 8.150 0.237 0.000 0.453 106 L N 3.575 124.916 121.223 0.197 0.000 2.441 106 L HA 0.625 5.169 4.340 0.121 -0.132 0.270 106 L C -2.511 174.453 176.870 0.157 0.000 0.973 106 L CA -0.322 54.629 54.840 0.183 0.000 0.842 106 L CB 4.117 46.345 42.059 0.282 0.000 1.239 106 L HN 0.201 8.554 8.230 0.206 0.000 0.406 107 V N 7.927 127.896 119.914 0.091 0.000 2.513 107 V HA 0.757 5.159 4.120 0.073 -0.238 0.299 107 V C -0.439 175.635 176.094 -0.032 0.000 1.035 107 V CA -2.221 60.108 62.300 0.048 0.000 0.889 107 V CB 2.848 34.682 31.823 0.018 0.000 0.988 107 V HN 0.985 9.207 8.190 0.052 0.000 0.440 108 D N 6.909 127.213 120.400 -0.160 0.000 2.506 108 D HA 0.287 4.096 4.640 -1.385 0.000 0.272 108 D C -0.591 175.419 176.300 -0.482 0.000 1.214 108 D CA -2.374 51.215 54.000 -0.685 0.000 1.067 108 D CB -1.118 39.377 40.800 -0.508 0.000 1.117 108 D HN -0.404 7.944 8.370 -0.038 0.000 0.578 109 P HA -0.173 4.252 4.420 0.008 0.000 0.219 109 P C 0.053 177.346 177.300 -0.012 0.000 1.146 109 P CA 2.055 65.054 63.100 -0.167 0.000 0.808 109 P CB 0.146 31.700 31.700 -0.243 0.000 0.779 110 D N -4.555 115.776 120.400 -0.115 0.000 2.183 110 D HA -0.213 4.367 4.640 -0.101 0.000 0.203 110 D C 0.071 176.258 176.300 -0.188 0.000 0.969 110 D CA 1.881 55.812 54.000 -0.115 0.000 0.842 110 D CB 0.355 41.105 40.800 -0.083 0.000 0.957 110 D HN -0.037 8.283 8.370 -0.183 -0.059 0.484 111 G N -1.441 107.252 108.800 -0.179 0.000 2.580 111 G HA2 -0.358 3.480 3.960 -0.203 0.000 0.204 111 G HA3 -0.358 3.457 3.960 -0.241 0.000 0.204 111 G C -1.552 173.322 174.900 -0.044 0.000 1.107 111 G CA -0.300 44.693 45.100 -0.179 0.000 0.881 111 G HN 0.028 8.551 8.290 -0.125 -0.308 0.497 112 T N 3.699 118.266 114.554 0.021 0.000 2.772 112 T HA 0.335 4.862 4.350 0.105 -0.114 0.288 112 T C -1.725 173.042 174.700 0.113 0.000 0.994 112 T CA -0.212 61.947 62.100 0.100 0.000 0.951 112 T CB 2.022 71.005 68.868 0.191 0.000 0.933 112 T HN 0.297 8.926 8.240 0.007 -0.386 0.447 113 L N 9.509 130.790 121.223 0.097 0.000 2.358 113 L HA 0.199 4.593 4.340 0.090 0.000 0.274 113 L C -2.207 174.734 176.870 0.118 0.000 1.136 113 L CA -0.627 54.266 54.840 0.089 0.000 0.970 113 L CB 0.447 42.528 42.059 0.037 0.000 1.314 113 L HN 0.661 8.955 8.230 0.107 0.000 0.427 114 L N 7.622 128.941 121.223 0.161 0.000 2.283 114 L HA 0.275 4.915 4.340 0.143 -0.215 0.287 114 L C -0.762 176.217 176.870 0.182 0.000 1.073 114 L CA -0.460 54.487 54.840 0.180 0.000 0.822 114 L CB -0.266 41.943 42.059 0.250 0.000 1.186 114 L HN 0.627 8.963 8.230 0.177 0.000 0.436 115 R N 4.648 125.238 120.500 0.150 0.000 2.220 115 R HA 0.132 4.576 4.340 0.173 0.000 0.340 115 R C -0.571 175.834 176.300 0.174 0.000 1.076 115 R CA -0.885 55.309 56.100 0.157 0.000 0.920 115 R CB -0.132 30.242 30.300 0.122 0.000 1.062 115 R HN 0.168 8.513 8.270 0.124 0.000 0.469 116 L N 6.470 127.817 121.223 0.208 0.000 2.356 116 L HA 0.207 4.773 4.340 0.184 -0.116 0.282 116 L C -0.881 176.101 176.870 0.187 0.000 1.132 116 L CA -0.705 54.265 54.840 0.216 0.000 0.923 116 L CB -0.794 41.455 42.059 0.318 0.000 1.278 116 L HN 0.768 9.129 8.230 0.219 0.000 0.436 117 I N 4.263 124.936 120.570 0.172 0.000 2.395 117 I HA 0.066 4.501 4.170 0.228 -0.128 0.289 117 I C -1.210 174.989 176.117 0.136 0.000 1.023 117 I CA -0.546 60.872 61.300 0.197 0.000 1.350 117 I CB 1.429 39.574 38.000 0.242 0.000 1.409 117 I HN 0.228 8.526 8.210 0.147 0.000 0.507 118 Q N 7.588 127.450 119.800 0.103 0.000 2.307 118 Q HA 0.169 4.722 4.340 0.069 -0.171 0.259 118 Q C -0.317 175.729 176.000 0.077 0.000 0.998 118 Q CA -1.239 54.604 55.803 0.067 0.000 0.923 118 Q CB 0.336 29.087 28.738 0.021 0.000 1.196 118 Q HN 0.337 8.666 8.270 0.099 0.000 0.416 119 N N 7.976 126.722 118.700 0.076 0.000 2.508 119 N HA -0.062 4.749 4.740 0.119 0.000 0.264 119 N C -0.280 175.266 175.510 0.060 0.000 1.216 119 N CA 0.875 53.975 53.050 0.082 0.000 0.943 119 N CB 0.617 39.143 38.487 0.065 0.000 1.113 119 N HN -0.070 8.351 8.380 0.069 0.000 0.447 120 E N 0.756 120.999 120.200 0.070 0.000 2.819 120 E HA 0.143 4.512 4.350 0.032 0.000 0.241 120 E C 0.900 177.525 176.600 0.041 0.000 0.987 120 E CA -0.751 55.680 56.400 0.051 0.000 1.024 120 E CB 0.792 30.533 29.700 0.069 0.000 1.448 120 E HN 0.089 8.510 8.360 0.102 0.000 0.484 121 L N -1.120 120.124 121.223 0.035 0.000 2.093 121 L HA -0.145 4.209 4.340 0.023 0.000 0.208 121 L C 1.204 178.092 176.870 0.030 0.000 1.085 121 L CA 1.232 56.089 54.840 0.028 0.000 0.755 121 L CB -0.897 41.176 42.059 0.022 0.000 0.904 121 L HN -0.064 8.186 8.230 0.034 0.000 0.435 122 L N 0.419 121.665 121.223 0.038 0.000 2.391 122 L HA 0.017 4.374 4.340 0.028 0.000 0.249 122 L C -0.669 176.224 176.870 0.038 0.000 1.308 122 L CA -0.753 54.108 54.840 0.035 0.000 1.209 122 L CB -2.320 39.761 42.059 0.037 0.000 1.401 122 L HN -0.239 8.019 8.230 0.046 0.000 0.416 123 A N 3.084 125.924 122.820 0.033 0.000 2.981 123 A HA 0.122 4.465 4.320 0.039 0.000 0.280 123 A C -0.107 177.492 177.584 0.025 0.000 1.743 123 A CA -0.578 51.478 52.037 0.032 0.000 1.430 123 A CB -0.727 18.290 19.000 0.029 0.000 1.085 123 A HN -0.076 8.010 8.150 0.030 0.082 0.597 124 G N 2.369 111.184 108.800 0.025 0.000 2.821 124 G HA2 0.088 4.058 3.960 0.017 0.000 0.289 124 G HA3 0.088 4.059 3.960 0.018 0.000 0.289 124 G C -0.888 174.022 174.900 0.017 0.000 0.771 124 G CA -0.564 44.547 45.100 0.019 0.000 1.908 124 G HN -0.129 8.124 8.290 0.031 0.056 0.539 125 I N 4.514 125.093 120.570 0.015 0.000 2.576 125 I HA -0.222 3.956 4.170 0.014 0.000 0.288 125 I C 0.367 176.490 176.117 0.010 0.000 1.126 125 I CA 0.803 62.111 61.300 0.013 0.000 1.362 125 I CB -0.300 37.707 38.000 0.011 0.000 1.419 125 I HN -0.172 7.998 8.210 0.015 0.049 0.533 126 S N 0.000 115.706 115.700 0.010 0.000 2.498 126 S HA 0.000 4.474 4.470 0.007 0.000 0.327 126 S CA 0.000 58.205 58.200 0.008 0.000 1.107 126 S CB 0.000 63.205 63.200 0.008 0.000 0.593 126 S HN 0.000 8.317 8.310 0.012 0.000 0.517