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 3i1r_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 0.808 121.244 120.400 0.058 0.000 2.572 2 K HA -0.022 4.298 4.320 0.000 0.000 0.273 2 K C -0.465 176.205 176.600 0.117 0.000 0.990 2 K CA 0.785 57.115 56.287 0.072 0.000 1.097 2 K CB -0.767 31.766 32.500 0.055 0.000 0.819 2 K HN 0.686 nan 8.250 nan 0.000 0.482 3 T N 1.866 116.509 114.554 0.147 0.000 2.779 3 T HA 0.228 4.578 4.350 0.000 0.000 0.296 3 T C 0.525 175.438 174.700 0.355 0.000 0.938 3 T CA -0.948 61.314 62.100 0.269 0.000 1.119 3 T CB 0.033 69.055 68.868 0.256 0.000 0.891 3 T HN 0.439 nan 8.240 nan 0.000 0.526 4 F N 2.619 122.682 119.950 0.189 0.000 2.225 4 F HA 0.019 4.546 4.527 0.000 0.000 0.251 4 F C 0.220 176.032 175.800 0.019 0.000 0.776 4 F CA 0.900 58.895 58.000 -0.008 0.000 1.008 4 F CB 0.182 39.010 39.000 -0.288 0.000 0.847 4 F HN 0.715 nan 8.300 nan 0.000 0.643 5 T N 5.113 118.735 114.554 -1.553 0.000 3.335 5 T HA 0.558 4.908 4.350 0.000 0.000 0.321 5 T C -0.689 173.207 174.700 -1.339 0.000 0.960 5 T CA 0.036 61.434 62.100 -1.171 0.000 1.034 5 T CB 0.690 69.365 68.868 -0.321 0.000 1.040 5 T HN 0.936 nan 8.240 nan 0.000 0.454 6 A N 4.250 126.368 122.820 -1.170 0.000 2.540 6 A HA 0.463 4.783 4.320 0.000 0.000 0.239 6 A C 0.262 177.711 177.584 -0.226 0.000 1.061 6 A CA 0.170 51.990 52.037 -0.362 0.000 0.758 6 A CB 0.028 18.985 19.000 -0.072 0.000 0.991 6 A HN 0.752 nan 8.150 nan 0.000 0.502 7 K N 2.962 123.321 120.400 -0.068 0.000 2.323 7 K HA 0.471 4.791 4.320 0.000 0.000 0.259 7 K C -2.749 173.852 176.600 0.002 0.000 0.947 7 K CA -1.954 54.315 56.287 -0.030 0.000 0.819 7 K CB 1.775 34.273 32.500 -0.004 0.000 1.109 7 K HN 0.190 nan 8.250 nan 0.000 0.429 8 P HA -0.208 nan 4.420 nan 0.000 0.219 8 P C 0.310 177.628 177.300 0.030 0.000 1.144 8 P CA 1.258 64.367 63.100 0.015 0.000 0.806 8 P CB 0.235 31.949 31.700 0.024 0.000 0.771 9 E N -1.320 118.899 120.200 0.031 0.000 2.423 9 E HA 0.070 4.420 4.350 0.000 0.000 0.198 9 E C 0.581 177.204 176.600 0.038 0.000 1.038 9 E CA 0.261 56.683 56.400 0.036 0.000 1.011 9 E CB -0.850 28.869 29.700 0.032 0.000 1.118 9 E HN 0.227 nan 8.360 nan 0.000 0.451 10 T N -4.735 109.844 114.554 0.042 0.000 3.147 10 T HA 0.190 4.540 4.350 0.000 0.000 0.275 10 T C 0.553 175.283 174.700 0.050 0.000 0.879 10 T CA -0.146 61.981 62.100 0.045 0.000 0.863 10 T CB -0.187 68.710 68.868 0.049 0.000 1.236 10 T HN -0.118 nan 8.240 nan 0.000 0.582 11 V N 2.576 122.521 119.914 0.052 0.000 2.999 11 V HA 0.212 4.332 4.120 0.000 0.000 0.307 11 V C 1.637 177.770 176.094 0.066 0.000 1.084 11 V CA 0.145 62.478 62.300 0.055 0.000 1.155 11 V CB 1.068 32.918 31.823 0.045 0.000 0.975 11 V HN 0.322 nan 8.190 nan 0.000 0.490 12 K N 1.720 122.159 120.400 0.065 0.000 2.190 12 K HA 0.107 4.427 4.320 0.000 0.000 0.202 12 K C 1.008 177.677 176.600 0.116 0.000 1.045 12 K CA 0.203 56.534 56.287 0.075 0.000 0.976 12 K CB 0.193 32.723 32.500 0.051 0.000 0.849 12 K HN 0.761 nan 8.250 nan 0.000 0.468 13 R N -0.037 120.535 120.500 0.120 0.000 4.078 13 R HA -0.173 4.167 4.340 0.000 0.000 0.231 13 R C -0.801 175.607 176.300 0.180 0.000 0.247 13 R CA 1.708 57.912 56.100 0.173 0.000 0.845 13 R CB -1.943 28.547 30.300 0.317 0.000 1.012 13 R HN 0.482 nan 8.270 nan 0.000 0.553 14 D N -2.200 118.320 120.400 0.200 0.000 10.716 14 D HA -0.044 4.596 4.640 0.000 0.000 0.306 14 D C -1.276 174.996 176.300 -0.048 0.000 3.160 14 D CA 0.929 54.983 54.000 0.090 0.000 2.863 14 D CB -0.692 40.124 40.800 0.027 0.000 1.227 14 D HN 0.306 nan 8.370 nan 0.000 0.954 15 W N 1.278 122.353 121.300 -0.375 0.000 2.573 15 W HA 0.652 5.312 4.660 0.000 0.000 0.326 15 W C -0.181 175.979 176.519 -0.599 0.000 1.049 15 W CA -0.247 56.911 57.345 -0.313 0.000 1.220 15 W CB 1.061 30.397 29.460 -0.206 0.000 1.373 15 W HN 0.239 nan 8.180 nan 0.000 0.507 16 Y N 1.053 121.462 120.300 0.182 0.000 2.581 16 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 16 Y C -0.431 175.509 175.900 0.067 0.000 1.036 16 Y CA -1.498 56.662 58.100 0.100 0.000 1.042 16 Y CB 1.717 40.203 38.460 0.044 0.000 1.289 16 Y HN -0.079 nan 8.280 nan 0.000 0.471 17 V N 2.792 122.832 119.914 0.211 0.000 2.487 17 V HA 0.603 4.723 4.120 0.000 0.000 0.298 17 V C -0.908 175.238 176.094 0.086 0.000 1.028 17 V CA -0.830 61.526 62.300 0.094 0.000 0.860 17 V CB 1.539 33.392 31.823 0.050 0.000 0.991 17 V HN 0.526 nan 8.190 nan 0.000 0.427 18 V N 2.665 122.612 119.914 0.056 0.000 2.604 18 V HA 0.460 4.580 4.120 0.000 0.000 0.305 18 V C -0.581 175.536 176.094 0.039 0.000 1.043 18 V CA -0.594 61.731 62.300 0.041 0.000 0.888 18 V CB 2.187 34.023 31.823 0.022 0.000 0.995 18 V HN 0.886 nan 8.190 nan 0.000 0.429 19 D N 3.524 123.947 120.400 0.038 0.000 2.441 19 D HA 0.386 5.026 4.640 0.000 0.000 0.221 19 D C 0.910 177.233 176.300 0.038 0.000 1.156 19 D CA -0.252 53.772 54.000 0.040 0.000 0.896 19 D CB 1.536 42.359 40.800 0.038 0.000 1.028 19 D HN 0.689 nan 8.370 nan 0.000 0.509 20 A N 3.450 126.296 122.820 0.044 0.000 2.253 20 A HA -0.043 4.277 4.320 0.000 0.000 0.203 20 A C 1.766 179.379 177.584 0.048 0.000 1.272 20 A CA 0.524 52.587 52.037 0.045 0.000 0.847 20 A CB -0.542 18.489 19.000 0.052 0.000 0.772 20 A HN 0.572 nan 8.150 nan 0.000 0.494 21 T N 0.282 114.863 114.554 0.043 0.000 2.458 21 T HA -0.067 4.283 4.350 0.000 0.000 0.220 21 T C 1.883 176.610 174.700 0.046 0.000 1.428 21 T CA 1.574 63.701 62.100 0.044 0.000 1.487 21 T CB -0.688 68.202 68.868 0.037 0.000 0.919 21 T HN 0.538 nan 8.240 nan 0.000 0.379 22 G N 1.971 110.794 108.800 0.037 0.000 2.882 22 G HA2 0.020 3.980 3.960 0.000 0.000 0.206 22 G HA3 0.020 3.980 3.960 0.000 0.000 0.206 22 G C 0.293 175.214 174.900 0.034 0.000 1.155 22 G CA 0.030 45.151 45.100 0.035 0.000 0.800 22 G HN 0.405 nan 8.290 nan 0.000 0.524 23 K N 0.690 121.112 120.400 0.036 0.000 2.355 23 K HA 0.150 4.470 4.320 0.000 0.000 0.270 23 K C 0.239 176.862 176.600 0.038 0.000 1.003 23 K CA -0.020 56.286 56.287 0.031 0.000 0.957 23 K CB 0.801 33.319 32.500 0.029 0.000 0.939 23 K HN 0.050 nan 8.250 nan 0.000 0.482 24 T N 3.467 118.037 114.554 0.027 0.000 2.863 24 T HA 0.042 4.392 4.350 0.000 0.000 0.299 24 T C 0.412 175.135 174.700 0.037 0.000 0.973 24 T CA -0.805 61.310 62.100 0.026 0.000 0.994 24 T CB -0.181 68.692 68.868 0.009 0.000 0.961 24 T HN 0.440 nan 8.240 nan 0.000 0.552 25 L N 5.317 126.579 121.223 0.066 0.000 2.776 25 L HA 0.164 4.504 4.340 0.000 0.000 0.283 25 L C 1.272 178.183 176.870 0.068 0.000 1.194 25 L CA 2.491 57.386 54.840 0.092 0.000 0.947 25 L CB -0.899 41.264 42.059 0.172 0.000 1.255 25 L HN 1.141 nan 8.230 nan 0.000 0.481 26 G N 4.844 113.677 108.800 0.055 0.000 2.307 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.210 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.210 26 G C 1.162 176.073 174.900 0.018 0.000 1.005 26 G CA 0.354 45.477 45.100 0.039 0.000 0.634 26 G HN 0.642 nan 8.290 nan 0.000 0.496 27 R N -0.467 120.041 120.500 0.013 0.000 2.206 27 R HA 0.444 4.784 4.340 0.000 0.000 0.198 27 R C 2.419 178.718 176.300 -0.002 0.000 0.986 27 R CA 0.854 56.955 56.100 0.002 0.000 1.029 27 R CB -0.111 30.189 30.300 0.000 0.000 0.966 27 R HN 0.395 nan 8.270 nan 0.000 0.487 28 L N 0.805 122.032 121.223 0.007 0.000 2.005 28 L HA 0.029 4.369 4.340 0.000 0.000 0.207 28 L C 2.185 179.053 176.870 -0.004 0.000 1.072 28 L CA 1.992 56.834 54.840 0.002 0.000 0.744 28 L CB -0.695 41.374 42.059 0.017 0.000 0.895 28 L HN 0.098 nan 8.230 nan 0.000 0.433 29 A N -0.981 121.847 122.820 0.013 0.000 1.869 29 A HA -0.323 3.997 4.320 0.000 0.000 0.218 29 A C 2.313 179.891 177.584 -0.010 0.000 1.203 29 A CA 2.906 54.950 52.037 0.012 0.000 0.638 29 A CB -1.594 17.428 19.000 0.037 0.000 0.831 29 A HN 0.552 nan 8.150 nan 0.000 0.450 30 T N -0.708 113.841 114.554 -0.008 0.000 2.531 30 T HA -0.240 4.110 4.350 0.000 0.000 0.261 30 T C 1.911 176.583 174.700 -0.047 0.000 1.141 30 T CA 1.927 64.014 62.100 -0.022 0.000 1.176 30 T CB -0.374 68.483 68.868 -0.018 0.000 0.863 30 T HN 0.544 nan 8.240 nan 0.000 0.424 31 E N 0.396 120.563 120.200 -0.056 0.000 2.153 31 E HA -0.059 4.291 4.350 0.000 0.000 0.194 31 E C 2.381 178.908 176.600 -0.123 0.000 0.988 31 E CA 0.696 57.042 56.400 -0.090 0.000 0.811 31 E CB -0.325 29.327 29.700 -0.080 0.000 0.746 31 E HN 0.498 nan 8.360 nan 0.000 0.466 32 L N 0.191 121.356 121.223 -0.096 0.000 2.079 32 L HA -0.227 4.113 4.340 0.000 0.000 0.210 32 L C 2.556 179.348 176.870 -0.130 0.000 1.081 32 L CA 1.243 56.015 54.840 -0.114 0.000 0.752 32 L CB -0.476 41.533 42.059 -0.082 0.000 0.896 32 L HN 0.089 nan 8.230 nan 0.000 0.433 33 A N 0.890 123.652 122.820 -0.097 0.000 1.898 33 A HA -0.198 4.122 4.320 0.000 0.000 0.216 33 A C 2.342 179.855 177.584 -0.119 0.000 1.181 33 A CA 1.592 53.579 52.037 -0.083 0.000 0.620 33 A CB -0.460 18.515 19.000 -0.041 0.000 0.819 33 A HN 0.506 nan 8.150 nan 0.000 0.442 34 R N -0.317 120.096 120.500 -0.144 0.000 2.075 34 R HA -0.072 4.268 4.340 0.000 0.000 0.232 34 R C 2.175 178.279 176.300 -0.327 0.000 1.126 34 R CA 1.315 57.306 56.100 -0.183 0.000 0.963 34 R CB -0.498 29.705 30.300 -0.163 0.000 0.858 34 R HN 0.446 nan 8.270 nan 0.000 0.435 35 R N 0.654 120.878 120.500 -0.459 0.000 2.066 35 R HA -0.030 4.310 4.340 0.000 0.000 0.232 35 R C 2.228 178.360 176.300 -0.281 0.000 1.131 35 R CA 0.911 56.609 56.100 -0.671 0.000 0.955 35 R CB -0.577 29.405 30.300 -0.531 0.000 0.851 35 R HN 0.070 nan 8.270 nan 0.000 0.432 36 L N 1.228 122.320 121.223 -0.218 0.000 2.151 36 L HA -0.212 4.128 4.340 0.000 0.000 0.215 36 L C 2.223 179.012 176.870 -0.134 0.000 1.084 36 L CA 1.744 56.476 54.840 -0.179 0.000 0.764 36 L CB -0.642 41.321 42.059 -0.161 0.000 0.891 36 L HN 0.171 nan 8.230 nan 0.000 0.435 37 R N -1.613 118.819 120.500 -0.114 0.000 2.265 37 R HA 0.123 4.463 4.340 0.000 0.000 0.194 37 R C 1.243 177.534 176.300 -0.015 0.000 0.931 37 R CA 0.727 56.790 56.100 -0.062 0.000 1.032 37 R CB 0.232 30.502 30.300 -0.050 0.000 0.980 37 R HN 0.448 nan 8.270 nan 0.000 0.497 38 G N 1.293 110.104 108.800 0.018 0.000 2.157 38 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 38 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 38 G C 0.487 175.547 174.900 0.268 0.000 0.979 38 G CA 0.316 45.537 45.100 0.202 0.000 0.650 38 G HN 0.311 nan 8.290 nan 0.000 0.529 39 K N 0.765 121.232 120.400 0.112 0.000 2.665 39 K HA 0.008 4.328 4.320 0.000 0.000 0.196 39 K C 0.980 177.683 176.600 0.171 0.000 1.021 39 K CA 1.033 57.374 56.287 0.090 0.000 1.066 39 K CB -0.495 32.007 32.500 0.004 0.000 0.849 39 K HN 0.922 nan 8.250 nan 0.000 0.500 40 H N -2.278 116.792 119.070 0.001 0.000 2.674 40 H HA 0.245 4.801 4.556 0.000 0.000 0.235 40 H C -0.178 175.159 175.328 0.015 0.000 1.330 40 H CA -0.742 55.306 56.048 -0.000 0.000 1.052 40 H CB 0.374 30.121 29.762 -0.025 0.000 1.954 40 H HN 0.048 nan 8.280 nan 0.000 0.566 41 K N -0.410 120.024 120.400 0.056 0.000 2.828 41 K HA 0.402 4.722 4.320 0.000 0.000 0.299 41 K C -0.033 176.609 176.600 0.069 0.000 2.714 41 K CA -0.164 56.116 56.287 -0.012 0.000 1.435 41 K CB -0.151 32.275 32.500 -0.123 0.000 3.131 41 K HN -0.010 nan 8.250 nan 0.000 0.496 42 A N 1.489 124.360 122.820 0.084 0.000 2.701 42 A HA 0.165 4.485 4.320 0.000 0.000 0.297 42 A C 1.198 178.924 177.584 0.236 0.000 1.197 42 A CA -0.125 52.021 52.037 0.181 0.000 0.963 42 A CB -0.025 19.028 19.000 0.088 0.000 1.175 42 A HN 0.530 nan 8.150 nan 0.000 0.531 43 E N 0.065 120.374 120.200 0.182 0.000 2.169 43 E HA -0.261 4.089 4.350 0.000 0.000 0.202 43 E C 0.226 176.939 176.600 0.189 0.000 1.016 43 E CA 0.926 57.411 56.400 0.142 0.000 0.817 43 E CB -0.371 29.400 29.700 0.118 0.000 0.736 43 E HN 0.591 nan 8.360 nan 0.000 0.462 44 Y N 1.863 122.203 120.300 0.066 0.000 2.342 44 Y HA -0.267 4.283 4.550 0.000 0.000 0.417 44 Y C -0.350 175.562 175.900 0.019 0.000 1.139 44 Y CA 1.711 59.862 58.100 0.085 0.000 1.558 44 Y CB -1.253 37.316 38.460 0.181 0.000 1.191 44 Y HN 0.087 nan 8.280 nan 0.000 0.388 45 T N 5.373 120.077 114.554 0.249 0.000 3.879 45 T HA -0.026 4.324 4.350 0.000 0.000 0.364 45 T C -2.508 172.118 174.700 -0.125 0.000 0.743 45 T CA -0.107 61.981 62.100 -0.021 0.000 1.963 45 T CB -0.603 68.129 68.868 -0.226 0.000 1.779 45 T HN 0.355 nan 8.240 nan 0.000 0.877 46 P HA 0.211 nan 4.420 nan 0.000 0.257 46 P C 0.664 177.991 177.300 0.045 0.000 1.281 46 P CA 0.349 63.462 63.100 0.022 0.000 0.826 46 P CB -0.325 31.411 31.700 0.059 0.000 1.237 47 H N -3.392 115.679 119.070 0.002 0.000 2.654 47 H HA 0.315 4.871 4.556 0.000 0.000 0.264 47 H C 0.139 175.463 175.328 -0.007 0.000 0.954 47 H CA -0.212 55.832 56.048 -0.006 0.000 1.199 47 H CB -0.188 29.567 29.762 -0.013 0.000 1.446 47 H HN -0.217 nan 8.280 nan 0.000 0.516 48 V N 2.036 121.760 119.914 -0.315 0.000 2.495 48 V HA 0.067 4.187 4.120 0.000 0.000 0.298 48 V C -0.287 175.739 176.094 -0.113 0.000 1.031 48 V CA -1.168 61.010 62.300 -0.205 0.000 0.871 48 V CB 1.752 33.391 31.823 -0.306 0.000 0.988 48 V HN 0.355 nan 8.190 nan 0.000 0.432 49 D N 3.751 124.114 120.400 -0.061 0.000 2.346 49 D HA 0.011 4.651 4.640 0.000 0.000 0.267 49 D C 1.099 177.372 176.300 -0.045 0.000 1.320 49 D CA 0.221 54.189 54.000 -0.053 0.000 0.951 49 D CB 1.266 42.030 40.800 -0.059 0.000 1.079 49 D HN 0.763 nan 8.370 nan 0.000 0.509 50 T N 0.624 115.161 114.554 -0.027 0.000 3.145 50 T HA 0.338 4.688 4.350 0.000 0.000 0.255 50 T C 1.016 175.735 174.700 0.033 0.000 1.039 50 T CA -0.532 61.572 62.100 0.007 0.000 0.928 50 T CB 0.432 69.316 68.868 0.027 0.000 1.029 50 T HN 0.263 nan 8.240 nan 0.000 0.554 51 G N 0.969 109.763 108.800 -0.011 0.000 2.572 51 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 51 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 51 G C -0.787 174.094 174.900 -0.031 0.000 1.197 51 G CA -0.590 44.509 45.100 -0.001 0.000 0.870 51 G HN 0.227 nan 8.290 nan 0.000 0.548 52 D N -0.995 119.434 120.400 0.049 0.000 2.387 52 D HA 0.274 4.914 4.640 0.000 0.000 0.251 52 D C -0.617 175.584 176.300 -0.164 0.000 1.141 52 D CA 0.166 54.215 54.000 0.080 0.000 0.987 52 D CB 0.739 41.779 40.800 0.400 0.000 1.116 52 D HN 0.326 nan 8.370 nan 0.000 0.491 53 Y N 0.172 120.236 120.300 -0.394 0.000 2.350 53 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 53 Y C 0.395 175.978 175.900 -0.527 0.000 1.006 53 Y CA -0.933 56.690 58.100 -0.795 0.000 1.166 53 Y CB 0.849 38.073 38.460 -2.060 0.000 1.168 53 Y HN 0.173 nan 8.280 nan 0.000 0.502 54 I N 4.812 125.245 120.570 -0.228 0.000 2.465 54 I HA 0.561 4.731 4.170 0.000 0.000 0.291 54 I C -1.140 174.953 176.117 -0.040 0.000 1.014 54 I CA -1.171 60.101 61.300 -0.047 0.000 1.093 54 I CB 1.375 39.354 38.000 -0.034 0.000 1.267 54 I HN 0.454 nan 8.210 nan 0.000 0.431 55 I N 7.465 128.069 120.570 0.057 0.000 2.312 55 I HA 0.679 4.849 4.170 0.000 0.000 0.290 55 I C -0.840 175.316 176.117 0.065 0.000 1.008 55 I CA -0.220 61.139 61.300 0.097 0.000 1.226 55 I CB 1.224 39.280 38.000 0.094 0.000 1.371 55 I HN 0.421 nan 8.210 nan 0.000 0.468 56 V N 6.883 126.848 119.914 0.085 0.000 3.036 56 V HA 0.549 4.669 4.120 0.000 0.000 0.308 56 V C -0.174 175.985 176.094 0.108 0.000 1.070 56 V CA -0.604 61.738 62.300 0.070 0.000 1.056 56 V CB 1.503 33.356 31.823 0.051 0.000 1.084 56 V HN 0.722 nan 8.190 nan 0.000 0.471 57 L N 2.477 123.750 121.223 0.083 0.000 2.482 57 L HA 0.511 4.851 4.340 0.000 0.000 0.263 57 L C -0.136 176.782 176.870 0.080 0.000 0.957 57 L CA -0.358 54.534 54.840 0.087 0.000 0.836 57 L CB 1.264 43.355 42.059 0.053 0.000 1.324 57 L HN 0.799 nan 8.230 nan 0.000 0.406 58 N N 2.098 120.853 118.700 0.091 0.000 2.780 58 N HA -0.198 4.542 4.740 0.000 0.000 0.247 58 N C 1.111 176.660 175.510 0.065 0.000 1.076 58 N CA 0.664 53.757 53.050 0.071 0.000 0.688 58 N CB -0.421 38.100 38.487 0.055 0.000 0.957 58 N HN 0.826 nan 8.380 nan 0.000 0.551 59 A N 0.959 123.822 122.820 0.070 0.000 1.903 59 A HA -0.295 4.025 4.320 0.000 0.000 0.219 59 A C 1.923 179.529 177.584 0.036 0.000 1.191 59 A CA 2.333 54.400 52.037 0.050 0.000 0.638 59 A CB -0.493 18.528 19.000 0.035 0.000 0.823 59 A HN 0.696 nan 8.150 nan 0.000 0.451 60 D N -0.232 120.183 120.400 0.025 0.000 2.357 60 D HA -0.175 4.465 4.640 0.000 0.000 0.216 60 D C 1.235 177.556 176.300 0.035 0.000 0.973 60 D CA 1.604 55.609 54.000 0.008 0.000 0.912 60 D CB -0.367 40.437 40.800 0.006 0.000 0.900 60 D HN 0.588 nan 8.370 nan 0.000 0.501 61 K N 0.015 120.447 120.400 0.053 0.000 2.373 61 K HA 0.180 4.500 4.320 0.000 0.000 0.202 61 K C 0.269 176.923 176.600 0.089 0.000 1.025 61 K CA -0.369 55.958 56.287 0.067 0.000 1.115 61 K CB 1.361 33.893 32.500 0.053 0.000 0.858 61 K HN 0.038 nan 8.250 nan 0.000 0.525 62 V N 1.789 121.765 119.914 0.104 0.000 2.901 62 V HA 0.095 4.215 4.120 0.000 0.000 0.307 62 V C 0.052 176.249 176.094 0.172 0.000 1.084 62 V CA 0.034 62.412 62.300 0.129 0.000 1.184 62 V CB 0.606 32.515 31.823 0.143 0.000 0.941 62 V HN 0.336 nan 8.190 nan 0.000 0.493 63 A N 4.903 127.795 122.820 0.121 0.000 2.269 63 A HA 0.731 5.051 4.320 0.000 0.000 0.327 63 A C 0.449 178.058 177.584 0.043 0.000 1.112 63 A CA 0.199 52.284 52.037 0.080 0.000 0.865 63 A CB 1.883 20.907 19.000 0.041 0.000 1.227 63 A HN 1.176 nan 8.150 nan 0.000 0.498 64 V N -1.106 118.774 119.914 -0.055 0.000 3.141 64 V HA 0.339 4.459 4.120 0.000 0.000 0.225 64 V C 0.471 176.484 176.094 -0.135 0.000 1.352 64 V CA 1.683 63.885 62.300 -0.165 0.000 1.316 64 V CB -0.019 31.498 31.823 -0.510 0.000 1.126 64 V HN 1.517 nan 8.190 nan 0.000 0.493 65 T N -1.048 113.438 114.554 -0.114 0.000 0.541 65 T HA 0.270 4.620 4.350 0.000 0.000 0.774 65 T C 0.351 174.994 174.700 -0.094 0.000 0.992 65 T CA 0.371 62.422 62.100 -0.081 0.000 4.077 65 T CB -1.240 67.591 68.868 -0.062 0.000 2.303 65 T HN 2.110 nan 8.240 nan 0.000 0.398 66 G N 2.718 111.479 108.800 -0.065 0.000 2.594 66 G HA2 -0.358 3.602 3.960 0.000 0.000 0.297 66 G HA3 -0.358 3.602 3.960 0.000 0.000 0.297 66 G C 0.550 175.409 174.900 -0.069 0.000 1.273 66 G CA 1.165 46.229 45.100 -0.060 0.000 0.974 66 G HN 1.132 nan 8.290 nan 0.000 0.552 67 N N 0.314 118.975 118.700 -0.067 0.000 2.230 67 N HA 0.186 4.926 4.740 0.000 0.000 0.202 67 N C 1.885 177.342 175.510 -0.089 0.000 1.119 67 N CA 0.259 53.271 53.050 -0.063 0.000 0.851 67 N CB 0.196 38.660 38.487 -0.038 0.000 0.990 67 N HN 0.530 nan 8.380 nan 0.000 0.497 68 K N 0.669 120.989 120.400 -0.134 0.000 2.127 68 K HA -0.242 4.078 4.320 0.000 0.000 0.208 68 K C 1.839 178.298 176.600 -0.235 0.000 1.047 68 K CA 1.063 57.241 56.287 -0.183 0.000 0.927 68 K CB -0.064 32.286 32.500 -0.249 0.000 0.716 68 K HN 0.188 nan 8.250 nan 0.000 0.450 69 R N 0.842 121.166 120.500 -0.294 0.000 2.133 69 R HA -0.157 4.183 4.340 0.000 0.000 0.247 69 R C 1.490 177.804 176.300 0.024 0.000 1.151 69 R CA 2.169 58.102 56.100 -0.278 0.000 0.971 69 R CB -0.128 30.094 30.300 -0.129 0.000 0.866 69 R HN 0.363 nan 8.270 nan 0.000 0.447 70 T N -4.311 110.250 114.554 0.011 0.000 3.084 70 T HA 0.228 4.578 4.350 0.000 0.000 0.270 70 T C -0.217 174.506 174.700 0.039 0.000 1.008 70 T CA -0.296 61.836 62.100 0.055 0.000 0.900 70 T CB 0.608 69.496 68.868 0.033 0.000 1.084 70 T HN 0.084 nan 8.240 nan 0.000 0.538 71 D N 0.218 120.628 120.400 0.017 0.000 2.562 71 D HA 0.265 4.905 4.640 0.000 0.000 0.246 71 D C 0.268 176.561 176.300 -0.010 0.000 1.347 71 D CA -0.349 53.652 54.000 0.002 0.000 0.800 71 D CB 0.617 41.407 40.800 -0.016 0.000 1.111 71 D HN 0.251 nan 8.370 nan 0.000 0.508 72 K N 0.634 121.042 120.400 0.014 0.000 2.120 72 K HA 0.240 4.560 4.320 0.000 0.000 0.245 72 K C 1.386 177.936 176.600 -0.083 0.000 1.024 72 K CA -0.234 56.028 56.287 -0.041 0.000 0.906 72 K CB 1.740 34.229 32.500 -0.017 0.000 1.051 72 K HN -0.135 nan 8.250 nan 0.000 0.491 73 V N -0.829 118.952 119.914 -0.222 0.000 2.300 73 V HA -0.037 4.083 4.120 0.000 0.000 0.233 73 V C 0.141 176.018 176.094 -0.361 0.000 1.052 73 V CA 0.341 62.452 62.300 -0.315 0.000 1.026 73 V CB -1.118 30.617 31.823 -0.147 0.000 0.661 73 V HN 0.904 nan 8.190 nan 0.000 0.470 74 Y N -0.029 120.183 120.300 -0.147 0.000 2.942 74 Y HA -0.199 4.351 4.550 0.000 0.000 0.149 74 Y C -0.515 175.287 175.900 -0.163 0.000 1.751 74 Y CA 0.143 58.195 58.100 -0.080 0.000 0.938 74 Y CB -2.210 36.228 38.460 -0.036 0.000 1.525 74 Y HN 0.474 nan 8.280 nan 0.000 0.350 75 Y N 1.347 121.757 120.300 0.184 0.000 2.360 75 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 75 Y C 0.530 176.541 175.900 0.185 0.000 1.039 75 Y CA -0.742 57.431 58.100 0.121 0.000 1.109 75 Y CB 1.467 39.964 38.460 0.062 0.000 1.201 75 Y HN 0.453 nan 8.280 nan 0.000 0.458 76 H N -1.303 117.909 119.070 0.237 0.000 3.016 76 H HA 0.552 5.108 4.556 0.000 0.000 0.362 76 H C -2.103 173.327 175.328 0.170 0.000 1.233 76 H CA -1.129 55.028 56.048 0.181 0.000 1.124 76 H CB 1.461 31.299 29.762 0.127 0.000 1.850 76 H HN 0.757 nan 8.280 nan 0.000 0.549 77 H N 0.710 119.863 119.070 0.139 0.000 2.489 77 H HA 0.249 4.805 4.556 0.000 0.000 0.343 77 H C 0.844 176.279 175.328 0.178 0.000 1.086 77 H CA -0.081 56.001 56.048 0.056 0.000 1.198 77 H CB 1.918 31.709 29.762 0.049 0.000 1.490 77 H HN 0.938 nan 8.280 nan 0.000 0.504 78 T N 0.999 115.745 114.554 0.320 0.000 2.857 78 T HA 0.083 4.434 4.350 0.000 0.000 0.266 78 T C 1.578 176.549 174.700 0.452 0.000 1.048 78 T CA 0.940 63.259 62.100 0.365 0.000 1.139 78 T CB -0.065 68.947 68.868 0.240 0.000 0.874 78 T HN 0.915 nan 8.240 nan 0.000 0.455 79 G N 0.090 109.308 108.800 0.697 0.000 2.184 79 G HA2 -0.141 3.819 3.960 0.000 0.000 0.206 79 G HA3 -0.141 3.819 3.960 0.000 0.000 0.206 79 G C -0.083 174.891 174.900 0.123 0.000 0.995 79 G CA -0.002 45.229 45.100 0.218 0.000 0.651 79 G HN 0.789 nan 8.290 nan 0.000 0.511 80 H N -1.081 118.133 119.070 0.240 0.000 2.615 80 H HA 0.753 5.309 4.556 0.000 0.000 0.346 80 H C 1.465 176.877 175.328 0.141 0.000 1.200 80 H CA 0.025 56.153 56.048 0.132 0.000 1.264 80 H CB 1.485 31.295 29.762 0.081 0.000 1.699 80 H HN 0.300 nan 8.280 nan 0.000 0.567 81 I N 0.053 120.754 120.570 0.219 0.000 4.898 81 I HA -0.419 3.751 4.170 0.000 0.000 0.039 81 I C 0.552 176.740 176.117 0.118 0.000 0.635 81 I CA 2.378 63.757 61.300 0.133 0.000 0.252 81 I CB -0.584 37.476 38.000 0.101 0.000 0.343 81 I HN 0.851 nan 8.210 nan 0.000 0.151 82 G N 0.586 109.434 108.800 0.081 0.000 4.566 82 G HA2 0.541 4.501 3.960 0.000 0.000 0.276 82 G HA3 0.541 4.501 3.960 0.000 0.000 0.276 82 G C -0.069 174.772 174.900 -0.099 0.000 1.248 82 G CA 0.322 45.452 45.100 0.050 0.000 0.858 82 G HN 1.011 nan 8.290 nan 0.000 0.549 83 G N 0.902 109.594 108.800 -0.181 0.000 3.213 83 G HA2 0.364 4.324 3.960 0.000 0.000 0.263 83 G HA3 0.364 4.324 3.960 0.000 0.000 0.263 83 G C -0.171 174.296 174.900 -0.722 0.000 0.829 83 G CA -0.261 44.651 45.100 -0.313 0.000 1.983 83 G HN 0.438 nan 8.290 nan 0.000 0.616 84 I N 1.454 121.719 120.570 -0.509 0.000 2.287 84 I HA 0.296 4.466 4.170 0.000 0.000 0.290 84 I C 0.057 176.037 176.117 -0.228 0.000 1.069 84 I CA -1.230 59.839 61.300 -0.386 0.000 1.237 84 I CB 0.170 38.054 38.000 -0.193 0.000 1.418 84 I HN 0.078 nan 8.210 nan 0.000 0.481 85 K N 6.486 126.694 120.400 -0.319 0.000 2.098 85 K HA 0.622 4.942 4.320 0.000 0.000 0.258 85 K C -0.760 175.754 176.600 -0.143 0.000 0.973 85 K CA -0.672 55.470 56.287 -0.242 0.000 0.898 85 K CB 1.662 33.965 32.500 -0.329 0.000 1.057 85 K HN 0.643 nan 8.250 nan 0.000 0.447 86 Q N -0.735 119.043 119.800 -0.036 0.000 2.426 86 Q HA 0.735 5.075 4.340 0.000 0.000 0.278 86 Q C -1.868 174.097 176.000 -0.058 0.000 1.007 86 Q CA -1.073 54.703 55.803 -0.043 0.000 0.850 86 Q CB 2.099 30.799 28.738 -0.063 0.000 1.427 86 Q HN 0.630 nan 8.270 nan 0.000 0.391 87 A N 0.632 123.415 122.820 -0.061 0.000 2.606 87 A HA 0.838 5.158 4.320 0.000 0.000 0.293 87 A C -0.779 176.838 177.584 0.055 0.000 1.082 87 A CA -0.345 51.688 52.037 -0.006 0.000 0.685 87 A CB 1.985 20.991 19.000 0.010 0.000 1.284 87 A HN 0.738 nan 8.150 nan 0.000 0.408 88 T N -0.717 113.880 114.554 0.071 0.000 2.810 88 T HA 0.451 4.801 4.350 0.000 0.000 0.277 88 T C 1.021 175.875 174.700 0.256 0.000 0.973 88 T CA 0.181 62.376 62.100 0.160 0.000 0.949 88 T CB 0.248 69.182 68.868 0.110 0.000 1.075 88 T HN 0.668 nan 8.240 nan 0.000 0.537 89 F N 1.003 121.070 119.950 0.194 0.000 2.084 89 F HA 0.007 4.534 4.527 0.000 0.000 0.296 89 F C 2.385 178.224 175.800 0.065 0.000 1.111 89 F CA 2.210 60.331 58.000 0.202 0.000 1.224 89 F CB -0.293 38.829 39.000 0.203 0.000 0.991 89 F HN 0.849 nan 8.300 nan 0.000 0.471 90 E N -0.182 120.222 120.200 0.340 0.000 2.118 90 E HA -0.259 4.091 4.350 0.000 0.000 0.195 90 E C 1.872 178.482 176.600 0.018 0.000 0.992 90 E CA 1.796 58.303 56.400 0.177 0.000 0.804 90 E CB -0.742 29.062 29.700 0.173 0.000 0.741 90 E HN 0.586 nan 8.360 nan 0.000 0.458 91 E N 0.296 120.506 120.200 0.017 0.000 2.106 91 E HA -0.118 4.232 4.350 0.000 0.000 0.192 91 E C 2.189 178.728 176.600 -0.101 0.000 0.984 91 E CA 1.121 57.505 56.400 -0.027 0.000 0.806 91 E CB -0.027 29.671 29.700 -0.004 0.000 0.750 91 E HN 0.317 nan 8.360 nan 0.000 0.458 92 M N 0.509 120.000 119.600 -0.181 0.000 2.059 92 M HA -0.162 4.318 4.480 0.000 0.000 0.259 92 M C 2.344 178.472 176.300 -0.286 0.000 1.072 92 M CA 1.181 56.300 55.300 -0.302 0.000 1.117 92 M CB -0.696 31.575 32.600 -0.549 0.000 1.320 92 M HN 0.154 nan 8.290 nan 0.000 0.408 93 I N 0.658 121.009 120.570 -0.364 0.000 2.381 93 I HA -0.258 3.912 4.170 0.000 0.000 0.255 93 I C 2.576 178.611 176.117 -0.137 0.000 1.140 93 I CA 1.450 62.587 61.300 -0.271 0.000 1.404 93 I CB -1.579 36.261 38.000 -0.267 0.000 1.075 93 I HN 0.222 nan 8.210 nan 0.000 0.433 94 A N 1.708 124.463 122.820 -0.108 0.000 1.840 94 A HA -0.118 4.202 4.320 0.000 0.000 0.214 94 A C 1.503 179.050 177.584 -0.061 0.000 1.198 94 A CA 0.651 52.652 52.037 -0.061 0.000 0.608 94 A CB -0.315 18.661 19.000 -0.041 0.000 0.839 94 A HN 0.527 nan 8.150 nan 0.000 0.443 95 R N -0.586 119.869 120.500 -0.076 0.000 2.215 95 R HA 0.588 4.928 4.340 0.000 0.000 0.337 95 R C -0.756 175.489 176.300 -0.091 0.000 1.010 95 R CA -0.588 55.471 56.100 -0.068 0.000 0.871 95 R CB 0.374 30.641 30.300 -0.055 0.000 1.134 95 R HN 0.292 nan 8.270 nan 0.000 0.477 96 R N 2.351 122.804 120.500 -0.077 0.000 2.532 96 R HA -0.100 4.240 4.340 0.000 0.000 0.317 96 R C -2.147 174.082 176.300 -0.118 0.000 1.026 96 R CA 0.038 56.088 56.100 -0.083 0.000 0.846 96 R CB -0.531 29.723 30.300 -0.076 0.000 2.375 96 R HN 0.591 nan 8.270 nan 0.000 0.497 97 P HA -0.025 nan 4.420 nan 0.000 0.226 97 P C 0.544 177.779 177.300 -0.107 0.000 1.161 97 P CA 0.593 63.606 63.100 -0.145 0.000 0.804 97 P CB 0.298 31.931 31.700 -0.111 0.000 0.829 98 E N -0.148 120.016 120.200 -0.060 0.000 2.233 98 E HA -0.246 4.104 4.350 0.000 0.000 0.199 98 E C 2.046 178.621 176.600 -0.041 0.000 1.004 98 E CA 1.101 57.481 56.400 -0.033 0.000 0.819 98 E CB -0.506 29.174 29.700 -0.032 0.000 0.738 98 E HN 0.022 nan 8.360 nan 0.000 0.478 99 R N 0.264 120.715 120.500 -0.082 0.000 2.082 99 R HA -0.146 4.194 4.340 0.000 0.000 0.234 99 R C 2.074 178.320 176.300 -0.091 0.000 1.136 99 R CA 1.374 57.418 56.100 -0.093 0.000 0.935 99 R CB -0.863 29.339 30.300 -0.163 0.000 0.842 99 R HN 0.109 nan 8.270 nan 0.000 0.430 100 V N 1.204 121.019 119.914 -0.165 0.000 2.250 100 V HA -0.353 3.767 4.120 0.000 0.000 0.250 100 V C 2.331 178.457 176.094 0.054 0.000 1.060 100 V CA 2.126 64.357 62.300 -0.116 0.000 1.030 100 V CB -0.621 31.097 31.823 -0.174 0.000 0.643 100 V HN 0.289 nan 8.190 nan 0.000 0.445 101 I N -0.202 120.394 120.570 0.044 0.000 2.151 101 I HA -0.270 3.900 4.170 0.000 0.000 0.243 101 I C 2.474 178.648 176.117 0.095 0.000 1.080 101 I CA 1.811 63.153 61.300 0.070 0.000 1.339 101 I CB -1.386 36.638 38.000 0.041 0.000 1.039 101 I HN 0.488 nan 8.210 nan 0.000 0.409 102 E N 0.891 121.150 120.200 0.099 0.000 2.013 102 E HA -0.273 4.077 4.350 0.000 0.000 0.202 102 E C 2.166 178.923 176.600 0.262 0.000 1.018 102 E CA 2.085 58.616 56.400 0.218 0.000 0.834 102 E CB -0.414 29.417 29.700 0.220 0.000 0.770 102 E HN 0.563 nan 8.360 nan 0.000 0.459 103 I N -0.207 120.456 120.570 0.154 0.000 2.381 103 I HA -0.263 3.907 4.170 0.000 0.000 0.255 103 I C 1.952 178.169 176.117 0.166 0.000 1.140 103 I CA 1.864 63.244 61.300 0.134 0.000 1.404 103 I CB -0.159 37.923 38.000 0.136 0.000 1.075 103 I HN 0.048 nan 8.210 nan 0.000 0.433 104 A N 0.883 123.809 122.820 0.177 0.000 1.855 104 A HA -0.010 4.310 4.320 0.000 0.000 0.213 104 A C 2.423 180.084 177.584 0.127 0.000 1.195 104 A CA 1.762 53.891 52.037 0.154 0.000 0.610 104 A CB -1.322 17.771 19.000 0.155 0.000 0.837 104 A HN 0.618 nan 8.150 nan 0.000 0.444 105 V N -0.116 119.879 119.914 0.135 0.000 2.809 105 V HA -0.137 3.983 4.120 0.000 0.000 0.256 105 V C 2.119 178.320 176.094 0.179 0.000 1.080 105 V CA 2.569 64.936 62.300 0.111 0.000 1.102 105 V CB -0.745 31.106 31.823 0.046 0.000 0.705 105 V HN 0.611 nan 8.190 nan 0.000 0.475 106 K N 1.302 121.865 120.400 0.271 0.000 2.009 106 K HA -0.058 4.262 4.320 0.000 0.000 0.210 106 K C 2.086 178.741 176.600 0.091 0.000 1.049 106 K CA 2.028 58.437 56.287 0.204 0.000 0.929 106 K CB -1.082 31.425 32.500 0.012 0.000 0.714 106 K HN 0.532 nan 8.250 nan 0.000 0.440 107 G N 0.373 109.221 108.800 0.079 0.000 2.586 107 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 107 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 107 G C 1.083 176.010 174.900 0.046 0.000 1.128 107 G CA 0.619 45.751 45.100 0.054 0.000 0.774 107 G HN 0.338 nan 8.290 nan 0.000 0.543 108 M N -0.412 119.221 119.600 0.055 0.000 2.347 108 M HA 0.399 4.879 4.480 0.000 0.000 0.302 108 M C -0.257 176.061 176.300 0.031 0.000 1.051 108 M CA 0.084 55.406 55.300 0.035 0.000 0.988 108 M CB 0.816 33.434 32.600 0.029 0.000 1.475 108 M HN -0.052 nan 8.290 nan 0.000 0.530 109 L N 1.454 122.705 121.223 0.047 0.000 2.330 109 L HA 0.557 4.897 4.340 0.000 0.000 0.271 109 L C -1.961 174.925 176.870 0.027 0.000 1.013 109 L CA -1.913 52.951 54.840 0.039 0.000 0.816 109 L CB 1.148 43.252 42.059 0.074 0.000 1.287 109 L HN -0.091 nan 8.230 nan 0.000 0.435 110 P HA 0.100 nan 4.420 nan 0.000 0.273 110 P C -0.482 176.822 177.300 0.007 0.000 1.250 110 P CA -0.565 62.541 63.100 0.011 0.000 0.793 110 P CB 0.481 32.187 31.700 0.010 0.000 1.011 111 K N 0.228 120.630 120.400 0.003 0.000 2.394 111 K HA -0.272 4.048 4.320 0.000 0.000 0.099 111 K C 1.320 177.916 176.600 -0.007 0.000 1.032 111 K CA 2.159 58.445 56.287 -0.001 0.000 0.703 111 K CB -2.293 30.208 32.500 0.001 0.000 0.409 111 K HN 0.581 nan 8.250 nan 0.000 1.058 112 G N -1.530 107.267 108.800 -0.005 0.000 2.694 112 G HA2 0.341 4.301 3.960 0.000 0.000 0.212 112 G HA3 0.341 4.301 3.960 0.000 0.000 0.212 112 G C -1.631 173.267 174.900 -0.003 0.000 2.030 112 G CA 0.006 45.100 45.100 -0.010 0.000 0.731 112 G HN 0.460 nan 8.290 nan 0.000 0.795 113 P HA -0.144 nan 4.420 nan 0.000 0.212 113 P C 2.147 179.454 177.300 0.011 0.000 1.174 113 P CA 1.046 64.149 63.100 0.006 0.000 0.934 113 P CB -0.050 31.655 31.700 0.010 0.000 0.791 114 L N -0.991 120.240 121.223 0.015 0.000 1.976 114 L HA -0.136 4.204 4.340 0.000 0.000 0.209 114 L C 2.523 179.401 176.870 0.014 0.000 1.071 114 L CA 2.303 57.152 54.840 0.015 0.000 0.746 114 L CB -1.481 40.590 42.059 0.019 0.000 0.890 114 L HN 0.088 nan 8.230 nan 0.000 0.432 115 G N -0.584 108.225 108.800 0.015 0.000 2.505 115 G HA2 -0.348 3.612 3.960 0.000 0.000 0.220 115 G HA3 -0.348 3.612 3.960 0.000 0.000 0.220 115 G C 1.617 176.543 174.900 0.043 0.000 1.145 115 G CA 1.071 46.186 45.100 0.024 0.000 0.761 115 G HN 0.339 nan 8.290 nan 0.000 0.571 116 R N 0.246 120.759 120.500 0.022 0.000 2.148 116 R HA 0.159 4.499 4.340 0.000 0.000 0.227 116 R C 2.955 179.297 176.300 0.070 0.000 1.103 116 R CA 1.077 57.190 56.100 0.021 0.000 0.983 116 R CB -0.228 30.062 30.300 -0.016 0.000 0.874 116 R HN 0.371 nan 8.270 nan 0.000 0.451 117 A N 0.620 123.466 122.820 0.044 0.000 1.897 117 A HA -0.127 4.193 4.320 0.000 0.000 0.215 117 A C 2.078 179.670 177.584 0.013 0.000 1.181 117 A CA 1.134 53.191 52.037 0.033 0.000 0.620 117 A CB -0.332 18.675 19.000 0.013 0.000 0.821 117 A HN 0.172 nan 8.150 nan 0.000 0.443 118 M N -1.723 117.880 119.600 0.005 0.000 2.108 118 M HA -0.120 4.360 4.480 0.000 0.000 0.261 118 M C 2.162 178.442 176.300 -0.033 0.000 1.066 118 M CA 1.850 57.122 55.300 -0.048 0.000 1.107 118 M CB -0.708 31.874 32.600 -0.031 0.000 1.356 118 M HN 0.457 nan 8.290 nan 0.000 0.406 119 F N 1.561 121.462 119.950 -0.082 0.000 2.250 119 F HA -0.137 4.390 4.527 0.000 0.000 0.301 119 F C 2.174 177.931 175.800 -0.072 0.000 1.077 119 F CA 1.463 59.421 58.000 -0.070 0.000 1.348 119 F CB -0.199 38.776 39.000 -0.043 0.000 1.040 119 F HN -0.028 nan 8.300 nan 0.000 0.509 120 R N 0.049 120.609 120.500 0.101 0.000 2.316 120 R HA -0.027 4.313 4.340 0.000 0.000 0.202 120 R C 1.584 177.831 176.300 -0.088 0.000 1.029 120 R CA 0.595 56.730 56.100 0.058 0.000 1.018 120 R CB -0.144 30.213 30.300 0.096 0.000 0.888 120 R HN 0.266 nan 8.270 nan 0.000 0.471 121 K N 0.298 120.549 120.400 -0.248 0.000 2.404 121 K HA 0.046 4.366 4.320 0.000 0.000 0.194 121 K C -0.226 176.168 176.600 -0.344 0.000 1.023 121 K CA 0.001 56.038 56.287 -0.416 0.000 1.094 121 K CB 0.364 32.410 32.500 -0.757 0.000 0.841 121 K HN -0.051 nan 8.250 nan 0.000 0.523 122 L N 1.912 122.928 121.223 -0.345 0.000 2.259 122 L HA 0.227 4.567 4.340 0.000 0.000 0.288 122 L C -1.223 175.520 176.870 -0.212 0.000 1.051 122 L CA -0.379 54.259 54.840 -0.337 0.000 0.824 122 L CB 0.548 42.278 42.059 -0.549 0.000 1.206 122 L HN -0.270 nan 8.230 nan 0.000 0.429 123 K N 4.155 124.524 120.400 -0.052 0.000 2.292 123 K HA 0.341 4.661 4.320 0.000 0.000 0.270 123 K C 0.742 177.446 176.600 0.174 0.000 1.062 123 K CA -0.257 56.088 56.287 0.097 0.000 0.916 123 K CB 1.345 34.038 32.500 0.322 0.000 1.166 123 K HN 0.470 nan 8.250 nan 0.000 0.458 124 V N 0.480 120.428 119.914 0.056 0.000 2.284 124 V HA 0.181 4.301 4.120 0.000 0.000 0.236 124 V C -0.080 176.187 176.094 0.288 0.000 1.044 124 V CA 0.146 62.507 62.300 0.103 0.000 1.019 124 V CB -1.182 30.647 31.823 0.010 0.000 0.657 124 V HN 0.753 nan 8.190 nan 0.000 0.465 125 Y N -0.775 119.557 120.300 0.053 0.000 2.572 125 Y HA 0.001 4.551 4.550 0.000 0.000 0.025 125 Y C 0.932 176.854 175.900 0.036 0.000 1.771 125 Y CA 0.136 58.270 58.100 0.056 0.000 1.373 125 Y CB -1.399 37.113 38.460 0.087 0.000 2.022 125 Y HN 0.455 nan 8.280 nan 0.000 0.264 126 A N 2.810 125.724 122.820 0.157 0.000 2.081 126 A HA 0.400 4.720 4.320 0.000 0.000 0.214 126 A C 1.565 179.210 177.584 0.101 0.000 1.158 126 A CA 1.084 53.176 52.037 0.092 0.000 0.724 126 A CB -0.362 18.662 19.000 0.040 0.000 0.826 126 A HN 1.124 nan 8.150 nan 0.000 0.463 127 G N -0.759 108.125 108.800 0.140 0.000 2.531 127 G HA2 0.224 4.184 3.960 0.000 0.000 0.253 127 G HA3 0.224 4.184 3.960 0.000 0.000 0.253 127 G C 0.399 175.347 174.900 0.080 0.000 1.439 127 G CA 0.080 45.239 45.100 0.099 0.000 1.056 127 G HN 0.335 nan 8.290 nan 0.000 0.555 128 N N -0.554 118.174 118.700 0.047 0.000 2.200 128 N HA 0.141 4.881 4.740 0.000 0.000 0.224 128 N C -0.623 174.890 175.510 0.005 0.000 1.179 128 N CA -0.016 53.052 53.050 0.030 0.000 0.877 128 N CB 0.397 38.898 38.487 0.023 0.000 1.072 128 N HN 0.541 nan 8.380 nan 0.000 0.519 129 E N -0.383 119.799 120.200 -0.030 0.000 2.442 129 E HA 0.377 4.727 4.350 0.000 0.000 0.271 129 E C -0.891 175.550 176.600 -0.264 0.000 1.002 129 E CA -0.795 55.544 56.400 -0.101 0.000 0.864 129 E CB 0.849 30.457 29.700 -0.154 0.000 1.573 129 E HN 0.222 nan 8.360 nan 0.000 0.456 130 H N -0.804 118.011 119.070 -0.426 0.000 3.042 130 H HA 0.361 4.917 4.556 0.000 0.000 0.346 130 H C -0.900 174.205 175.328 -0.372 0.000 1.294 130 H CA -0.893 54.732 56.048 -0.705 0.000 1.141 130 H CB 0.802 30.008 29.762 -0.926 0.000 1.872 130 H HN 0.513 nan 8.280 nan 0.000 0.541 131 N N 0.516 119.007 118.700 -0.348 0.000 2.362 131 N HA -0.044 4.696 4.740 0.000 0.000 0.211 131 N C -0.339 174.964 175.510 -0.346 0.000 1.170 131 N CA -0.128 52.714 53.050 -0.347 0.000 0.828 131 N CB -0.471 37.879 38.487 -0.228 0.000 1.034 131 N HN 0.527 nan 8.380 nan 0.000 0.475 132 H N -0.133 119.077 119.070 0.234 0.000 2.524 132 H HA 0.415 4.971 4.556 0.000 0.000 0.297 132 H C 1.192 176.555 175.328 0.057 0.000 1.115 132 H CA -0.194 55.939 56.048 0.141 0.000 1.027 132 H CB 0.281 30.109 29.762 0.111 0.000 1.591 132 H HN 0.316 nan 8.280 nan 0.000 0.543 133 A N 1.225 124.055 122.820 0.017 0.000 1.892 133 A HA -0.202 4.118 4.320 0.000 0.000 0.218 133 A C 2.603 180.156 177.584 -0.051 0.000 1.188 133 A CA 1.822 53.848 52.037 -0.019 0.000 0.631 133 A CB -0.612 18.330 19.000 -0.096 0.000 0.822 133 A HN 0.481 nan 8.150 nan 0.000 0.447 134 A N -0.865 121.903 122.820 -0.088 0.000 1.986 134 A HA -0.204 4.116 4.320 0.000 0.000 0.220 134 A C 1.886 179.338 177.584 -0.221 0.000 1.171 134 A CA 1.788 53.746 52.037 -0.132 0.000 0.640 134 A CB -0.457 18.469 19.000 -0.123 0.000 0.811 134 A HN 0.547 nan 8.150 nan 0.000 0.451 135 Q N -0.234 119.351 119.800 -0.358 0.000 2.515 135 Q HA -0.059 4.281 4.340 0.000 0.000 0.212 135 Q C -0.108 175.663 176.000 -0.382 0.000 0.970 135 Q CA 0.709 56.124 55.803 -0.646 0.000 0.941 135 Q CB -0.598 27.232 28.738 -1.514 0.000 0.998 135 Q HN 0.819 nan 8.270 nan 0.000 0.518 136 Q N 0.656 120.343 119.800 -0.188 0.000 2.435 136 Q HA -0.152 4.188 4.340 0.000 0.000 0.312 136 Q C -1.890 174.086 176.000 -0.040 0.000 1.333 136 Q CA 0.316 56.068 55.803 -0.085 0.000 0.883 136 Q CB -1.749 26.938 28.738 -0.084 0.000 1.170 136 Q HN 0.404 nan 8.270 nan 0.000 0.443 137 P HA -0.118 nan 4.420 nan 0.000 0.267 137 P C -0.202 177.117 177.300 0.033 0.000 1.200 137 P CA 0.616 63.761 63.100 0.075 0.000 0.772 137 P CB 0.623 32.400 31.700 0.127 0.000 0.855 138 Q N 1.290 121.084 119.800 -0.009 0.000 2.241 138 Q HA 0.591 4.931 4.340 0.000 0.000 0.262 138 Q C -0.829 175.261 176.000 0.149 0.000 1.014 138 Q CA -1.194 54.640 55.803 0.051 0.000 0.885 138 Q CB 1.521 30.280 28.738 0.035 0.000 1.311 138 Q HN 0.276 nan 8.270 nan 0.000 0.461 139 V N 2.668 122.668 119.914 0.144 0.000 2.567 139 V HA 0.616 4.736 4.120 0.000 0.000 0.289 139 V C -0.845 175.349 176.094 0.166 0.000 1.049 139 V CA -0.450 61.938 62.300 0.146 0.000 0.969 139 V CB 1.065 32.944 31.823 0.092 0.000 0.995 139 V HN 0.780 nan 8.190 nan 0.000 0.471 140 L N 4.332 125.633 121.223 0.130 0.000 2.332 140 L HA 0.882 5.222 4.340 0.000 0.000 0.242 140 L C -0.593 176.292 176.870 0.026 0.000 1.127 140 L CA -0.405 54.471 54.840 0.060 0.000 0.948 140 L CB 0.715 42.765 42.059 -0.016 0.000 1.553 140 L HN 0.570 nan 8.230 nan 0.000 0.419 141 D N -1.051 119.348 120.400 -0.002 0.000 3.237 141 D HA 0.608 5.248 4.640 0.000 0.000 0.227 141 D C 0.226 176.515 176.300 -0.019 0.000 1.378 141 D CA -0.032 53.966 54.000 -0.002 0.000 1.066 141 D CB 0.998 41.802 40.800 0.006 0.000 1.237 141 D HN 0.666 nan 8.370 nan 0.000 0.629 142 I N 0.000 120.562 120.570 -0.014 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 142 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494