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 3alu_1_B DATA FIRST_RESID 1 DATA SEQUENCE CLTScPPLWT GFNGKcFRLF HNHLNFDNAE NAcRQFGLAS CSGDELATGH DATA SEQUENCE LASIHSAESQ AFLTELVKTS LPDLITGGWA PQVYIGMKVG STNSDQTWTD DATA SEQUENCE GSSVDYDGWV SGEPNNGPNS RGAIAAGDYS RGFWADVYSN NNFKYIcQLP DATA SEQUENCE CVHYTLE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.962 174.990 -0.046 0.000 1.270 1 C CA 0.000 58.997 59.018 -0.035 0.000 1.963 1 C CB 0.000 27.716 27.740 -0.040 0.000 2.134 2 L N 1.819 123.019 121.223 -0.038 0.000 2.304 2 L HA 0.747 5.086 4.340 -0.002 0.000 0.268 2 L C 0.583 177.425 176.870 -0.046 0.000 1.010 2 L CA -0.274 54.541 54.840 -0.042 0.000 0.813 2 L CB 2.267 44.314 42.059 -0.019 0.000 1.315 2 L HN 0.847 nan 8.230 nan 0.000 0.445 3 T N 0.549 115.073 114.554 -0.050 0.000 2.806 3 T HA 0.272 4.621 4.350 -0.002 0.000 0.290 3 T C -0.046 174.641 174.700 -0.022 0.000 0.966 3 T CA -0.485 61.587 62.100 -0.048 0.000 1.060 3 T CB 1.054 69.885 68.868 -0.061 0.000 0.927 3 T HN 0.622 nan 8.240 nan 0.000 0.485 4 S N 2.144 117.827 115.700 -0.029 0.000 2.442 4 S HA 0.658 5.127 4.470 -0.002 0.000 0.297 4 S C -0.359 174.222 174.600 -0.033 0.000 1.131 4 S CA -0.717 57.471 58.200 -0.020 0.000 1.092 4 S CB 0.081 63.269 63.200 -0.020 0.000 0.998 4 S HN 0.756 nan 8.310 nan 0.000 0.478 5 c N 3.393 121.988 118.600 -0.009 0.000 2.994 5 c HA 0.742 5.311 4.570 -0.002 0.000 0.304 5 c C -2.348 171.740 174.090 -0.004 0.000 1.273 5 c CA -1.115 55.204 56.329 -0.017 0.000 1.537 5 c CB 1.311 43.868 42.510 0.079 0.000 2.001 5 c HN 0.792 nan 8.230 nan 0.000 0.471 6 P HA 0.323 nan 4.420 nan 0.000 0.272 6 P C -2.705 174.678 177.300 0.139 0.000 1.240 6 P CA -0.888 62.201 63.100 -0.017 0.000 0.791 6 P CB -0.433 31.169 31.700 -0.164 0.000 0.978 7 P HA -0.013 nan 4.420 nan 0.000 0.264 7 P C 0.164 177.591 177.300 0.211 0.000 1.183 7 P CA 0.382 63.566 63.100 0.140 0.000 0.763 7 P CB 0.125 31.883 31.700 0.097 0.000 0.807 8 L N -1.516 119.775 121.223 0.113 0.000 4.610 8 L HA -0.193 4.146 4.340 -0.002 0.000 0.397 8 L C 0.014 176.810 176.870 -0.122 0.000 0.806 8 L CA 1.126 55.957 54.840 -0.016 0.000 2.169 8 L CB -2.499 39.523 42.059 -0.061 0.000 1.402 8 L HN 0.491 nan 8.230 nan 0.000 0.603 9 W N -0.032 121.229 121.300 -0.066 0.000 2.415 9 W HA 0.644 5.303 4.660 -0.002 0.000 0.355 9 W C 1.010 177.538 176.519 0.015 0.000 1.161 9 W CA 0.094 57.407 57.345 -0.052 0.000 1.315 9 W CB 0.976 30.389 29.460 -0.078 0.000 1.261 9 W HN -0.149 nan 8.180 nan 0.000 0.636 10 T N 0.086 114.827 114.554 0.311 0.000 2.916 10 T HA 0.671 5.019 4.350 -0.002 0.000 0.305 10 T C -0.555 174.373 174.700 0.379 0.000 1.119 10 T CA -0.543 61.730 62.100 0.288 0.000 1.008 10 T CB 0.814 69.837 68.868 0.259 0.000 1.129 10 T HN 0.620 nan 8.240 nan 0.000 0.480 11 G N 1.871 110.821 108.800 0.249 0.000 2.420 11 G HA2 0.741 4.699 3.960 -0.002 0.000 0.331 11 G HA3 0.741 4.699 3.960 -0.002 0.000 0.331 11 G C -1.785 173.148 174.900 0.054 0.000 1.168 11 G CA -0.583 44.618 45.100 0.167 0.000 0.936 11 G HN 0.656 nan 8.290 nan 0.000 0.479 12 F N 1.742 121.609 119.950 -0.138 0.000 2.623 12 F HA 0.394 4.919 4.527 -0.003 0.000 0.323 12 F C 0.389 176.124 175.800 -0.108 0.000 1.158 12 F CA -0.763 57.011 58.000 -0.377 0.000 1.030 12 F CB 1.586 39.922 39.000 -1.106 0.000 1.280 12 F HN 0.569 nan 8.300 nan 0.000 0.474 13 N N 4.216 122.489 118.700 -0.711 0.000 2.740 13 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 13 N C 0.748 176.135 175.510 -0.204 0.000 1.062 13 N CA 1.428 54.179 53.050 -0.498 0.000 0.704 13 N CB -0.794 37.415 38.487 -0.464 0.000 0.968 13 N HN 1.576 nan 8.380 nan 0.000 0.547 14 G N -0.776 107.922 108.800 -0.169 0.000 2.148 14 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 14 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 14 G C -0.081 174.753 174.900 -0.110 0.000 0.981 14 G CA 1.035 46.064 45.100 -0.119 0.000 0.670 14 G HN 0.551 nan 8.290 nan 0.000 0.528 15 K N -0.963 119.380 120.400 -0.096 0.000 2.375 15 K HA 0.664 4.983 4.320 -0.002 0.000 0.249 15 K C -0.570 175.839 176.600 -0.317 0.000 0.942 15 K CA -0.732 55.412 56.287 -0.238 0.000 0.806 15 K CB 2.180 34.507 32.500 -0.287 0.000 1.227 15 K HN 0.118 nan 8.250 nan 0.000 0.430 16 c N 2.218 120.559 118.600 -0.432 0.000 2.351 16 c HA 0.627 5.196 4.570 -0.002 0.000 0.326 16 c C -0.850 173.157 174.090 -0.138 0.000 1.272 16 c CA -0.804 55.424 56.329 -0.168 0.000 1.650 16 c CB -0.735 41.705 42.510 -0.117 0.000 2.257 16 c HN 0.636 nan 8.230 nan 0.000 0.505 17 F N 1.624 121.843 119.950 0.449 0.000 2.593 17 F HA 0.770 5.296 4.527 -0.002 0.000 0.320 17 F C 0.172 175.988 175.800 0.026 0.000 1.060 17 F CA -0.843 57.366 58.000 0.348 0.000 0.940 17 F CB 1.430 40.587 39.000 0.261 0.000 1.268 17 F HN 0.421 nan 8.300 nan 0.000 0.475 18 R N 1.967 122.347 120.500 -0.200 0.000 2.535 18 R HA 0.570 4.909 4.340 -0.002 0.000 0.274 18 R C -2.254 173.658 176.300 -0.646 0.000 1.090 18 R CA -0.889 54.730 56.100 -0.802 0.000 0.930 18 R CB 1.750 30.854 30.300 -1.993 0.000 1.223 18 R HN 0.699 nan 8.270 nan 0.000 0.441 19 L N 4.866 125.725 121.223 -0.606 0.000 2.281 19 L HA 0.481 4.820 4.340 -0.002 0.000 0.285 19 L C -1.555 174.866 176.870 -0.750 0.000 1.074 19 L CA 0.389 54.913 54.840 -0.527 0.000 0.817 19 L CB 0.456 42.257 42.059 -0.430 0.000 1.168 19 L HN 0.507 nan 8.230 nan 0.000 0.434 20 F N 4.066 123.669 119.950 -0.579 0.000 2.450 20 F HA 0.396 4.922 4.527 -0.002 0.000 0.332 20 F C 1.331 176.848 175.800 -0.472 0.000 1.093 20 F CA -0.236 57.445 58.000 -0.532 0.000 1.003 20 F CB 1.245 39.706 39.000 -0.898 0.000 1.151 20 F HN 0.551 nan 8.300 nan 0.000 0.474 21 H N 0.303 119.342 119.070 -0.052 0.000 2.622 21 H HA 0.076 4.630 4.556 -0.002 0.000 0.269 21 H C 0.016 175.438 175.328 0.157 0.000 0.977 21 H CA -0.126 55.923 56.048 0.003 0.000 1.179 21 H CB 0.314 30.082 29.762 0.009 0.000 1.458 21 H HN 0.472 nan 8.280 nan 0.000 0.531 22 N N 1.259 120.146 118.700 0.313 0.000 2.530 22 N HA -0.059 4.680 4.740 -0.002 0.000 0.273 22 N C -0.703 175.070 175.510 0.438 0.000 1.173 22 N CA -0.104 53.173 53.050 0.378 0.000 0.967 22 N CB 0.609 39.285 38.487 0.314 0.000 1.109 22 N HN 0.095 nan 8.380 nan 0.000 0.453 23 H N 0.838 120.054 119.070 0.243 0.000 2.652 23 H HA 0.480 5.034 4.556 -0.003 0.000 0.298 23 H C -0.231 175.230 175.328 0.222 0.000 1.076 23 H CA -0.340 55.863 56.048 0.259 0.000 1.360 23 H CB 0.592 30.474 29.762 0.199 0.000 1.421 23 H HN 0.369 nan 8.280 nan 0.000 0.464 24 L N 2.758 124.165 121.223 0.306 0.000 2.354 24 L HA 0.360 4.699 4.340 -0.002 0.000 0.264 24 L C 0.551 177.507 176.870 0.143 0.000 1.008 24 L CA -1.142 53.777 54.840 0.131 0.000 0.819 24 L CB 1.953 43.968 42.059 -0.074 0.000 1.339 24 L HN 0.750 nan 8.230 nan 0.000 0.420 25 N N -0.070 118.654 118.700 0.040 0.000 2.288 25 N HA -0.010 4.729 4.740 -0.002 0.000 0.237 25 N C 0.774 176.187 175.510 -0.162 0.000 1.311 25 N CA -0.505 52.559 53.050 0.024 0.000 0.909 25 N CB 0.988 39.449 38.487 -0.044 0.000 1.167 25 N HN 0.578 nan 8.380 nan 0.000 0.476 26 F N 0.532 120.180 119.950 -0.502 0.000 2.095 26 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 26 F C 1.711 177.245 175.800 -0.443 0.000 1.104 26 F CA 1.762 59.256 58.000 -0.843 0.000 1.232 26 F CB -0.211 38.324 39.000 -0.776 0.000 0.987 26 F HN 0.501 nan 8.300 nan 0.000 0.475 27 D N -0.059 120.247 120.400 -0.157 0.000 2.117 27 D HA -0.177 4.461 4.640 -0.002 0.000 0.197 27 D C 1.872 178.014 176.300 -0.264 0.000 0.987 27 D CA 1.629 55.533 54.000 -0.159 0.000 0.829 27 D CB -0.654 40.114 40.800 -0.054 0.000 0.961 27 D HN 0.462 nan 8.370 nan 0.000 0.460 28 N N 0.082 118.633 118.700 -0.248 0.000 2.244 28 N HA -0.051 4.688 4.740 -0.002 0.000 0.183 28 N C 1.714 176.981 175.510 -0.405 0.000 1.016 28 N CA 0.808 53.706 53.050 -0.253 0.000 0.866 28 N CB 0.096 38.482 38.487 -0.168 0.000 0.980 28 N HN 0.077 nan 8.380 nan 0.000 0.430 29 A N 1.319 123.801 122.820 -0.564 0.000 1.873 29 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 29 A C 2.100 179.268 177.584 -0.692 0.000 1.186 29 A CA 1.501 52.985 52.037 -0.920 0.000 0.616 29 A CB -0.566 17.952 19.000 -0.803 0.000 0.823 29 A HN 0.262 nan 8.150 nan 0.000 0.442 30 E N 0.863 120.682 120.200 -0.635 0.000 2.085 30 E HA -0.233 4.115 4.350 -0.002 0.000 0.194 30 E C 1.886 178.327 176.600 -0.265 0.000 0.994 30 E CA 1.805 57.953 56.400 -0.420 0.000 0.801 30 E CB -0.435 28.980 29.700 -0.475 0.000 0.743 30 E HN 0.691 nan 8.360 nan 0.000 0.453 31 N N -0.370 118.166 118.700 -0.274 0.000 2.188 31 N HA -0.167 4.572 4.740 -0.002 0.000 0.184 31 N C 1.749 177.126 175.510 -0.222 0.000 1.018 31 N CA 1.295 54.221 53.050 -0.205 0.000 0.858 31 N CB -0.164 38.216 38.487 -0.179 0.000 0.989 31 N HN 0.270 nan 8.380 nan 0.000 0.426 32 A N 0.726 123.377 122.820 -0.282 0.000 1.933 32 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 32 A C 2.665 180.152 177.584 -0.161 0.000 1.175 32 A CA 1.344 53.222 52.037 -0.265 0.000 0.628 32 A CB -0.934 17.870 19.000 -0.326 0.000 0.814 32 A HN 0.599 nan 8.150 nan 0.000 0.444 33 c N -1.119 117.448 118.600 -0.055 0.000 2.446 33 c HA 0.028 4.597 4.570 -0.002 0.000 0.279 33 c C 2.606 176.744 174.090 0.080 0.000 1.366 33 c CA 0.666 57.112 56.329 0.196 0.000 1.763 33 c CB -1.317 41.314 42.510 0.202 0.000 1.929 33 c HN 0.563 nan 8.230 nan 0.000 0.509 34 R N 0.661 121.094 120.500 -0.111 0.000 2.316 34 R HA -0.055 4.284 4.340 -0.002 0.000 0.202 34 R C 2.019 178.203 176.300 -0.193 0.000 1.029 34 R CA 0.531 56.523 56.100 -0.180 0.000 1.018 34 R CB -0.127 30.066 30.300 -0.179 0.000 0.888 34 R HN 0.574 nan 8.270 nan 0.000 0.471 35 Q N -0.193 119.428 119.800 -0.300 0.000 2.291 35 Q HA -0.036 4.303 4.340 -0.002 0.000 0.205 35 Q C -0.058 175.654 176.000 -0.480 0.000 0.970 35 Q CA 1.015 56.550 55.803 -0.447 0.000 0.876 35 Q CB 0.063 28.422 28.738 -0.631 0.000 0.935 35 Q HN 0.167 nan 8.270 nan 0.000 0.455 36 F N -0.342 119.592 119.950 -0.026 0.000 2.404 36 F HA 0.613 5.139 4.527 -0.001 0.000 0.339 36 F C 1.049 176.787 175.800 -0.105 0.000 1.105 36 F CA -0.421 57.553 58.000 -0.043 0.000 1.087 36 F CB 1.611 40.609 39.000 -0.002 0.000 1.143 36 F HN -0.120 nan 8.300 nan 0.000 0.491 37 G N 1.886 110.717 108.800 0.052 0.000 2.815 37 G HA2 0.618 4.577 3.960 -0.002 0.000 0.305 37 G HA3 0.618 4.577 3.960 -0.002 0.000 0.305 37 G C -2.278 172.592 174.900 -0.049 0.000 1.277 37 G CA -0.725 44.360 45.100 -0.025 0.000 0.795 37 G HN 0.585 nan 8.290 nan 0.000 0.528 38 L N 0.084 121.276 121.223 -0.051 0.000 2.431 38 L HA 0.782 5.120 4.340 -0.002 0.000 0.266 38 L C -0.641 176.204 176.870 -0.043 0.000 0.978 38 L CA -0.767 54.038 54.840 -0.058 0.000 0.822 38 L CB 1.666 43.684 42.059 -0.068 0.000 1.310 38 L HN 0.976 nan 8.230 nan 0.000 0.409 39 A N 2.199 124.996 122.820 -0.039 0.000 2.515 39 A HA 0.739 5.057 4.320 -0.002 0.000 0.296 39 A C -0.417 177.152 177.584 -0.024 0.000 1.094 39 A CA -0.338 51.682 52.037 -0.028 0.000 0.718 39 A CB 1.912 20.898 19.000 -0.023 0.000 1.307 39 A HN 0.739 nan 8.150 nan 0.000 0.408 40 S N -0.437 115.253 115.700 -0.017 0.000 2.592 40 S HA 0.196 4.664 4.470 -0.002 0.000 0.271 40 S C 1.137 175.732 174.600 -0.008 0.000 1.326 40 S CA 0.089 58.283 58.200 -0.010 0.000 1.024 40 S CB 0.410 63.606 63.200 -0.006 0.000 0.921 40 S HN 0.838 nan 8.310 nan 0.000 0.527 41 C N 1.958 121.256 119.300 -0.004 0.000 2.403 41 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 41 C C 3.082 178.069 174.990 -0.004 0.000 1.248 41 C CA 1.182 60.198 59.018 -0.003 0.000 1.762 41 C CB -1.963 25.778 27.740 0.001 0.000 2.014 41 C HN 0.993 nan 8.230 nan 0.000 0.486 42 S N -0.618 115.080 115.700 -0.003 0.000 2.420 42 S HA 0.055 4.524 4.470 -0.002 0.000 0.237 42 S C 1.784 176.381 174.600 -0.006 0.000 1.023 42 S CA 1.648 59.846 58.200 -0.004 0.000 0.991 42 S CB -0.347 62.851 63.200 -0.004 0.000 0.792 42 S HN 0.984 nan 8.310 nan 0.000 0.488 43 G N 0.861 109.657 108.800 -0.007 0.000 2.192 43 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.193 43 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.193 43 G C -0.694 174.200 174.900 -0.011 0.000 0.999 43 G CA -0.181 44.913 45.100 -0.009 0.000 0.659 43 G HN 0.430 nan 8.290 nan 0.000 0.503 44 D N 1.241 121.635 120.400 -0.010 0.000 2.351 44 D HA 0.341 4.980 4.640 -0.002 0.000 0.251 44 D C 0.496 176.788 176.300 -0.014 0.000 1.137 44 D CA 0.096 54.089 54.000 -0.011 0.000 0.879 44 D CB 1.238 42.032 40.800 -0.009 0.000 1.181 44 D HN 0.461 nan 8.370 nan 0.000 0.448 45 E N 1.853 122.044 120.200 -0.015 0.000 2.344 45 E HA 0.108 4.456 4.350 -0.002 0.000 0.270 45 E C 0.430 177.020 176.600 -0.017 0.000 1.021 45 E CA -0.132 56.257 56.400 -0.019 0.000 0.887 45 E CB 0.664 30.352 29.700 -0.020 0.000 0.997 45 E HN 0.427 nan 8.360 nan 0.000 0.429 46 L N 2.525 123.735 121.223 -0.021 0.000 2.653 46 L HA 0.442 4.781 4.340 -0.002 0.000 0.230 46 L C 0.394 177.255 176.870 -0.015 0.000 1.055 46 L CA 0.026 54.855 54.840 -0.019 0.000 0.880 46 L CB 0.643 42.686 42.059 -0.027 0.000 1.195 46 L HN 0.482 nan 8.230 nan 0.000 0.492 47 A N -0.668 122.140 122.820 -0.020 0.000 2.610 47 A HA 0.743 5.062 4.320 -0.002 0.000 0.291 47 A C -1.052 176.516 177.584 -0.026 0.000 1.086 47 A CA -0.295 51.736 52.037 -0.009 0.000 0.677 47 A CB 1.606 20.600 19.000 -0.010 0.000 1.278 47 A HN -0.109 nan 8.150 nan 0.000 0.414 48 T N 0.518 115.054 114.554 -0.029 0.000 2.861 48 T HA 0.644 4.993 4.350 -0.002 0.000 0.287 48 T C 0.486 175.045 174.700 -0.235 0.000 1.003 48 T CA 0.194 62.223 62.100 -0.118 0.000 0.977 48 T CB 1.682 70.471 68.868 -0.132 0.000 0.996 48 T HN 1.325 nan 8.240 nan 0.000 0.448 49 G N 1.430 110.103 108.800 -0.211 0.000 2.634 49 G HA2 0.523 4.481 3.960 -0.002 0.000 0.255 49 G HA3 0.523 4.481 3.960 -0.002 0.000 0.255 49 G C -0.770 173.850 174.900 -0.468 0.000 1.205 49 G CA -0.167 44.840 45.100 -0.153 0.000 0.884 49 G HN 0.732 nan 8.290 nan 0.000 0.549 50 H N -1.210 117.942 119.070 0.137 0.000 2.990 50 H HA 0.245 4.800 4.556 -0.002 0.000 0.336 50 H C -0.280 175.141 175.328 0.156 0.000 1.306 50 H CA -0.682 55.435 56.048 0.114 0.000 1.118 50 H CB 1.326 31.150 29.762 0.103 0.000 1.856 50 H HN 0.278 nan 8.280 nan 0.000 0.538 51 L N 1.130 122.502 121.223 0.249 0.000 2.499 51 L HA 0.131 4.469 4.340 -0.002 0.000 0.281 51 L C 1.007 178.030 176.870 0.254 0.000 1.234 51 L CA -0.191 54.786 54.840 0.230 0.000 0.839 51 L CB 0.227 42.357 42.059 0.118 0.000 1.104 51 L HN 0.641 nan 8.230 nan 0.000 0.500 52 A N 2.443 125.414 122.820 0.252 0.000 2.498 52 A HA 0.369 4.688 4.320 -0.002 0.000 0.239 52 A C 0.307 177.837 177.584 -0.089 0.000 1.068 52 A CA -0.102 52.061 52.037 0.211 0.000 0.766 52 A CB 0.136 19.321 19.000 0.308 0.000 1.003 52 A HN 0.752 nan 8.150 nan 0.000 0.497 53 S N 1.115 116.609 115.700 -0.343 0.000 2.718 53 S HA 0.841 5.310 4.470 -0.002 0.000 0.300 53 S C -0.425 173.581 174.600 -0.991 0.000 1.117 53 S CA -0.661 56.710 58.200 -1.381 0.000 1.002 53 S CB 1.075 63.403 63.200 -1.454 0.000 1.092 53 S HN 0.578 nan 8.310 nan 0.000 0.542 54 I N 0.839 120.569 120.570 -1.400 0.000 2.534 54 I HA 0.343 4.512 4.170 -0.002 0.000 0.288 54 I C -0.862 174.998 176.117 -0.427 0.000 1.077 54 I CA -0.507 60.523 61.300 -0.451 0.000 1.051 54 I CB 2.170 40.247 38.000 0.128 0.000 1.234 54 I HN 0.854 nan 8.210 nan 0.000 0.425 55 H N 2.530 121.664 119.070 0.105 0.000 3.230 55 H HA 0.275 4.829 4.556 -0.002 0.000 0.259 55 H C -0.175 175.202 175.328 0.081 0.000 1.195 55 H CA -0.109 56.049 56.048 0.183 0.000 1.112 55 H CB 0.909 30.742 29.762 0.118 0.000 1.638 55 H HN 0.609 nan 8.280 nan 0.000 0.624 56 S N -1.227 114.352 115.700 -0.201 0.000 2.587 56 S HA 0.566 5.035 4.470 -0.002 0.000 0.269 56 S C 0.790 174.919 174.600 -0.785 0.000 1.154 56 S CA -0.389 57.621 58.200 -0.317 0.000 0.824 56 S CB 1.159 64.347 63.200 -0.020 0.000 1.118 56 S HN 0.057 nan 8.310 nan 0.000 0.462 57 A N 0.813 123.383 122.820 -0.417 0.000 1.969 57 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 57 A C 1.819 179.324 177.584 -0.132 0.000 1.169 57 A CA 1.627 53.525 52.037 -0.232 0.000 0.635 57 A CB -1.028 18.020 19.000 0.080 0.000 0.810 57 A HN 0.891 nan 8.150 nan 0.000 0.445 58 E N -0.178 119.995 120.200 -0.045 0.000 2.077 58 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 58 E C 2.270 178.842 176.600 -0.046 0.000 0.989 58 E CA 1.328 57.755 56.400 0.044 0.000 0.800 58 E CB -0.153 29.676 29.700 0.215 0.000 0.746 58 E HN 0.574 nan 8.360 nan 0.000 0.452 59 S N 0.880 116.582 115.700 0.002 0.000 2.368 59 S HA -0.208 4.260 4.470 -0.002 0.000 0.224 59 S C 1.955 176.449 174.600 -0.177 0.000 1.029 59 S CA 1.310 59.478 58.200 -0.053 0.000 0.988 59 S CB -0.179 63.072 63.200 0.084 0.000 0.838 59 S HN 0.171 nan 8.310 nan 0.000 0.462 60 Q N 2.088 121.771 119.800 -0.194 0.000 2.061 60 Q HA -0.055 4.284 4.340 -0.002 0.000 0.204 60 Q C 2.019 177.907 176.000 -0.186 0.000 0.984 60 Q CA 2.079 57.815 55.803 -0.112 0.000 0.846 60 Q CB -0.781 27.935 28.738 -0.037 0.000 0.902 60 Q HN 0.451 nan 8.270 nan 0.000 0.421 61 A N -0.333 122.372 122.820 -0.191 0.000 1.902 61 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 61 A C 2.068 179.485 177.584 -0.278 0.000 1.181 61 A CA 1.431 53.343 52.037 -0.208 0.000 0.623 61 A CB -1.065 17.858 19.000 -0.129 0.000 0.818 61 A HN 0.627 nan 8.150 nan 0.000 0.443 62 F N 0.498 120.138 119.950 -0.517 0.000 2.113 62 F HA -0.120 4.405 4.527 -0.003 0.000 0.297 62 F C 1.860 177.365 175.800 -0.492 0.000 1.103 62 F CA 1.797 59.401 58.000 -0.661 0.000 1.248 62 F CB -0.201 37.992 39.000 -1.344 0.000 0.999 62 F HN 0.132 nan 8.300 nan 0.000 0.475 63 L N -0.160 120.617 121.223 -0.742 0.000 2.083 63 L HA -0.199 4.139 4.340 -0.002 0.000 0.209 63 L C 2.364 178.918 176.870 -0.526 0.000 1.083 63 L CA 1.640 56.041 54.840 -0.731 0.000 0.752 63 L CB -1.125 40.662 42.059 -0.455 0.000 0.899 63 L HN 0.190 nan 8.230 nan 0.000 0.433 64 T N -0.949 113.368 114.554 -0.395 0.000 2.746 64 T HA -0.243 4.105 4.350 -0.002 0.000 0.267 64 T C 1.791 176.290 174.700 -0.334 0.000 1.039 64 T CA 1.586 63.495 62.100 -0.319 0.000 1.142 64 T CB -0.096 68.586 68.868 -0.310 0.000 0.866 64 T HN 0.387 nan 8.240 nan 0.000 0.444 65 E N 0.404 120.378 120.200 -0.377 0.000 2.106 65 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 65 E C 2.149 178.530 176.600 -0.365 0.000 0.984 65 E CA 0.686 56.894 56.400 -0.321 0.000 0.806 65 E CB -0.180 29.356 29.700 -0.274 0.000 0.750 65 E HN 0.286 nan 8.360 nan 0.000 0.458 66 L N 0.376 121.262 121.223 -0.562 0.000 2.017 66 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 66 L C 2.221 178.883 176.870 -0.347 0.000 1.073 66 L CA 1.486 56.019 54.840 -0.511 0.000 0.745 66 L CB -0.537 41.076 42.059 -0.744 0.000 0.894 66 L HN 0.058 nan 8.230 nan 0.000 0.432 67 V N -0.128 119.585 119.914 -0.337 0.000 2.261 67 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 67 V C 2.600 178.572 176.094 -0.204 0.000 1.047 67 V CA 2.186 64.330 62.300 -0.260 0.000 1.015 67 V CB -0.690 30.991 31.823 -0.236 0.000 0.642 67 V HN 0.460 nan 8.190 nan 0.000 0.446 68 K N 0.354 120.637 120.400 -0.195 0.000 2.097 68 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 68 K C 2.198 178.724 176.600 -0.125 0.000 1.050 68 K CA 1.900 58.098 56.287 -0.147 0.000 0.938 68 K CB -0.483 31.931 32.500 -0.145 0.000 0.718 68 K HN 0.714 nan 8.250 nan 0.000 0.442 69 T N -1.722 112.748 114.554 -0.140 0.000 2.985 69 T HA 0.016 4.365 4.350 -0.002 0.000 0.266 69 T C 2.029 176.673 174.700 -0.092 0.000 1.076 69 T CA 1.045 63.081 62.100 -0.107 0.000 1.135 69 T CB 0.052 68.855 68.868 -0.107 0.000 0.890 69 T HN -0.075 nan 8.240 nan 0.000 0.480 70 S N 1.345 116.977 115.700 -0.113 0.000 2.414 70 S HA 0.307 4.776 4.470 -0.002 0.000 0.227 70 S C 1.103 175.681 174.600 -0.038 0.000 1.022 70 S CA 0.409 58.563 58.200 -0.077 0.000 0.958 70 S CB -0.194 62.936 63.200 -0.118 0.000 0.797 70 S HN 0.481 nan 8.310 nan 0.000 0.493 71 L N 1.866 123.046 121.223 -0.071 0.000 3.096 71 L HA 0.256 4.595 4.340 -0.002 0.000 0.272 71 L C -1.841 175.004 176.870 -0.042 0.000 1.311 71 L CA -1.132 53.680 54.840 -0.048 0.000 0.943 71 L CB 0.553 42.560 42.059 -0.088 0.000 1.348 71 L HN 0.051 nan 8.230 nan 0.000 0.562 72 P HA -0.159 nan 4.420 nan 0.000 0.218 72 P C 0.536 177.821 177.300 -0.025 0.000 1.149 72 P CA 1.237 64.314 63.100 -0.038 0.000 0.817 72 P CB 0.380 32.059 31.700 -0.036 0.000 0.785 73 D N -0.812 119.580 120.400 -0.013 0.000 2.348 73 D HA -0.018 4.621 4.640 -0.002 0.000 0.216 73 D C 1.571 177.871 176.300 -0.001 0.000 0.970 73 D CA 0.571 54.568 54.000 -0.005 0.000 0.889 73 D CB -0.077 40.724 40.800 0.002 0.000 0.912 73 D HN 0.140 nan 8.370 nan 0.000 0.524 74 L N 0.341 121.562 121.223 -0.005 0.000 2.585 74 L HA 0.122 4.461 4.340 -0.002 0.000 0.226 74 L C 0.488 177.352 176.870 -0.009 0.000 1.113 74 L CA 0.108 54.948 54.840 0.000 0.000 0.876 74 L CB -0.223 41.837 42.059 0.001 0.000 1.072 74 L HN -0.067 nan 8.230 nan 0.000 0.468 75 I N 1.728 122.286 120.570 -0.020 0.000 2.587 75 I HA 0.039 4.207 4.170 -0.002 0.000 0.284 75 I C 1.204 177.317 176.117 -0.008 0.000 1.134 75 I CA 0.484 61.770 61.300 -0.023 0.000 1.410 75 I CB 0.066 38.044 38.000 -0.037 0.000 1.392 75 I HN 0.193 nan 8.210 nan 0.000 0.545 76 T N 1.772 116.329 114.554 0.004 0.000 2.922 76 T HA 0.542 4.891 4.350 -0.002 0.000 0.281 76 T C 1.115 175.823 174.700 0.014 0.000 1.005 76 T CA -0.276 61.833 62.100 0.015 0.000 0.982 76 T CB 1.639 70.527 68.868 0.032 0.000 1.158 76 T HN 0.634 nan 8.240 nan 0.000 0.566 77 G N -1.052 107.757 108.800 0.016 0.000 2.920 77 G HA2 0.434 4.393 3.960 -0.002 0.000 0.208 77 G HA3 0.434 4.393 3.960 -0.002 0.000 0.208 77 G C 0.635 175.550 174.900 0.025 0.000 1.159 77 G CA 0.114 45.225 45.100 0.018 0.000 0.784 77 G HN 1.013 nan 8.290 nan 0.000 0.535 78 G N -0.554 108.265 108.800 0.033 0.000 2.945 78 G HA2 0.382 4.341 3.960 -0.002 0.000 0.156 78 G HA3 0.382 4.341 3.960 -0.002 0.000 0.156 78 G C 0.546 175.495 174.900 0.081 0.000 1.375 78 G CA -0.604 44.515 45.100 0.032 0.000 1.039 78 G HN 0.212 nan 8.290 nan 0.000 0.586 79 W N 0.752 122.103 121.300 0.085 0.000 2.523 79 W HA 0.465 5.124 4.660 -0.002 0.000 0.278 79 W C 1.814 178.337 176.519 0.006 0.000 1.236 79 W CA 0.449 57.854 57.345 0.100 0.000 1.306 79 W CB -0.268 29.252 29.460 0.100 0.000 1.101 79 W HN 0.437 nan 8.180 nan 0.000 0.577 80 A N 3.267 126.209 122.820 0.204 0.000 2.462 80 A HA 0.234 4.553 4.320 -0.002 0.000 0.243 80 A C -2.130 175.463 177.584 0.014 0.000 1.076 80 A CA -0.983 51.087 52.037 0.056 0.000 0.773 80 A CB -0.498 18.532 19.000 0.049 0.000 1.010 80 A HN -0.117 nan 8.150 nan 0.000 0.493 81 P HA 0.232 nan 4.420 nan 0.000 0.290 81 P C -1.083 176.092 177.300 -0.207 0.000 1.276 81 P CA -0.219 62.810 63.100 -0.119 0.000 0.808 81 P CB 0.966 32.597 31.700 -0.115 0.000 0.966 82 Q N 1.181 120.718 119.800 -0.439 0.000 2.241 82 Q HA 0.512 4.850 4.340 -0.002 0.000 0.254 82 Q C -0.204 175.348 176.000 -0.745 0.000 0.917 82 Q CA -0.902 54.507 55.803 -0.657 0.000 0.919 82 Q CB 1.850 29.932 28.738 -1.093 0.000 1.237 82 Q HN 0.353 nan 8.270 nan 0.000 0.434 83 V N -0.564 119.118 119.914 -0.385 0.000 2.569 83 V HA 0.386 4.504 4.120 -0.002 0.000 0.301 83 V C -1.068 175.046 176.094 0.033 0.000 1.044 83 V CA -1.125 61.066 62.300 -0.182 0.000 0.874 83 V CB 0.491 32.225 31.823 -0.148 0.000 1.002 83 V HN 0.598 nan 8.190 nan 0.000 0.424 84 Y N 5.608 126.066 120.300 0.264 0.000 2.712 84 Y HA 0.439 4.988 4.550 -0.002 0.000 0.333 84 Y C 0.837 176.858 175.900 0.202 0.000 1.225 84 Y CA 0.375 58.656 58.100 0.301 0.000 1.499 84 Y CB 0.394 39.050 38.460 0.327 0.000 1.288 84 Y HN 0.830 nan 8.280 nan 0.000 0.575 85 I N -1.197 119.608 120.570 0.391 0.000 3.237 85 I HA 0.734 4.903 4.170 -0.002 0.000 0.308 85 I C 1.090 177.460 176.117 0.423 0.000 1.093 85 I CA -1.334 60.132 61.300 0.276 0.000 1.001 85 I CB 1.733 39.782 38.000 0.082 0.000 1.245 85 I HN 0.532 nan 8.210 nan 0.000 0.485 86 G N 1.577 110.662 108.800 0.475 0.000 3.424 86 G HA2 0.244 4.203 3.960 -0.002 0.000 0.263 86 G HA3 0.244 4.203 3.960 -0.002 0.000 0.263 86 G C 0.093 175.375 174.900 0.636 0.000 1.310 86 G CA -0.142 45.304 45.100 0.576 0.000 1.089 86 G HN 0.482 nan 8.290 nan 0.000 0.534 87 M N 0.896 120.694 119.600 0.330 0.000 2.146 87 M HA 0.467 4.945 4.480 -0.002 0.000 0.357 87 M C -0.401 175.817 176.300 -0.137 0.000 1.261 87 M CA -0.551 54.612 55.300 -0.227 0.000 1.106 87 M CB 0.581 32.834 32.600 -0.578 0.000 1.612 87 M HN -0.106 nan 8.290 nan 0.000 0.470 88 K N 4.271 124.568 120.400 -0.171 0.000 2.307 88 K HA 0.592 4.911 4.320 -0.002 0.000 0.263 88 K C -1.399 175.136 176.600 -0.108 0.000 0.973 88 K CA -0.786 55.386 56.287 -0.191 0.000 0.846 88 K CB 1.716 34.133 32.500 -0.137 0.000 1.100 88 K HN 0.531 nan 8.250 nan 0.000 0.438 89 V N 3.002 122.868 119.914 -0.080 0.000 2.383 89 V HA 0.309 4.428 4.120 -0.002 0.000 0.275 89 V C 0.803 176.851 176.094 -0.076 0.000 1.036 89 V CA -0.361 61.906 62.300 -0.055 0.000 0.889 89 V CB 1.183 32.967 31.823 -0.064 0.000 0.985 89 V HN 1.003 nan 8.190 nan 0.000 0.459 90 G N 2.889 111.652 108.800 -0.062 0.000 2.975 90 G HA2 0.202 4.160 3.960 -0.002 0.000 0.159 90 G HA3 0.202 4.160 3.960 -0.002 0.000 0.159 90 G C 1.200 176.071 174.900 -0.048 0.000 1.525 90 G CA 0.458 45.526 45.100 -0.053 0.000 1.075 90 G HN 0.571 nan 8.290 nan 0.000 0.574 91 S N -1.157 114.522 115.700 -0.036 0.000 2.399 91 S HA 0.033 4.501 4.470 -0.002 0.000 0.231 91 S C 1.127 175.704 174.600 -0.038 0.000 1.022 91 S CA 1.526 59.706 58.200 -0.032 0.000 0.983 91 S CB -0.189 62.997 63.200 -0.023 0.000 0.803 91 S HN 0.612 nan 8.310 nan 0.000 0.480 92 T N -0.280 114.248 114.554 -0.043 0.000 2.887 92 T HA 0.333 4.681 4.350 -0.002 0.000 0.292 92 T C 0.390 175.048 174.700 -0.071 0.000 1.087 92 T CA -0.793 61.276 62.100 -0.052 0.000 1.009 92 T CB 1.068 69.911 68.868 -0.041 0.000 1.203 92 T HN -0.101 nan 8.240 nan 0.000 0.518 93 N N 0.903 119.548 118.700 -0.092 0.000 2.309 93 N HA -0.076 4.662 4.740 -0.002 0.000 0.182 93 N C 1.996 177.442 175.510 -0.107 0.000 1.018 93 N CA 1.514 54.482 53.050 -0.136 0.000 0.876 93 N CB -0.264 38.120 38.487 -0.173 0.000 0.972 93 N HN 0.653 nan 8.380 nan 0.000 0.434 94 S N -0.377 115.284 115.700 -0.065 0.000 2.481 94 S HA -0.011 4.458 4.470 -0.002 0.000 0.231 94 S C 0.436 175.026 174.600 -0.016 0.000 0.996 94 S CA 0.348 58.529 58.200 -0.033 0.000 0.942 94 S CB -0.006 63.181 63.200 -0.021 0.000 0.768 94 S HN 0.030 nan 8.310 nan 0.000 0.520 95 D N 2.784 123.167 120.400 -0.028 0.000 2.608 95 D HA 0.215 4.854 4.640 -0.002 0.000 0.224 95 D C -0.384 175.901 176.300 -0.025 0.000 1.123 95 D CA 0.256 54.244 54.000 -0.020 0.000 1.030 95 D CB 0.131 40.915 40.800 -0.026 0.000 1.093 95 D HN 0.620 nan 8.370 nan 0.000 0.497 96 Q N 0.459 120.251 119.800 -0.013 0.000 2.256 96 Q HA 0.468 4.806 4.340 -0.002 0.000 0.257 96 Q C 0.279 176.226 176.000 -0.088 0.000 0.936 96 Q CA -0.516 55.265 55.803 -0.037 0.000 0.903 96 Q CB 2.035 30.791 28.738 0.029 0.000 1.263 96 Q HN 0.254 nan 8.270 nan 0.000 0.440 97 T N -1.758 112.703 114.554 -0.155 0.000 2.894 97 T HA 0.574 4.923 4.350 -0.002 0.000 0.309 97 T C -1.425 173.163 174.700 -0.187 0.000 1.208 97 T CA -0.812 61.219 62.100 -0.116 0.000 1.016 97 T CB 0.783 69.643 68.868 -0.013 0.000 1.192 97 T HN 0.529 nan 8.240 nan 0.000 0.491 98 W N 1.349 122.699 121.300 0.083 0.000 2.438 98 W HA 0.416 5.075 4.660 -0.003 0.000 0.324 98 W C 1.957 178.499 176.519 0.038 0.000 1.119 98 W CA -0.349 57.037 57.345 0.069 0.000 1.221 98 W CB 1.655 31.167 29.460 0.088 0.000 1.253 98 W HN 0.996 nan 8.180 nan 0.000 0.555 99 T N -2.731 112.027 114.554 0.341 0.000 2.929 99 T HA -0.265 4.083 4.350 -0.002 0.000 0.271 99 T C 1.005 175.577 174.700 -0.213 0.000 1.085 99 T CA 1.731 63.916 62.100 0.143 0.000 1.125 99 T CB -0.228 68.778 68.868 0.230 0.000 0.874 99 T HN 0.520 nan 8.240 nan 0.000 0.494 100 D N 0.996 121.254 120.400 -0.237 0.000 2.340 100 D HA 0.204 4.842 4.640 -0.002 0.000 0.220 100 D C 1.653 177.867 176.300 -0.143 0.000 1.039 100 D CA 0.527 54.211 54.000 -0.528 0.000 0.866 100 D CB -0.854 39.823 40.800 -0.205 0.000 0.913 100 D HN 0.600 nan 8.370 nan 0.000 0.523 101 G N 0.289 109.108 108.800 0.031 0.000 2.159 101 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.256 101 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.256 101 G C 0.428 175.420 174.900 0.154 0.000 0.977 101 G CA 0.582 45.737 45.100 0.092 0.000 0.652 101 G HN 0.835 nan 8.290 nan 0.000 0.531 102 S N -0.031 115.803 115.700 0.224 0.000 2.624 102 S HA 0.683 5.152 4.470 -0.002 0.000 0.263 102 S C 0.818 175.678 174.600 0.433 0.000 1.287 102 S CA 0.502 58.846 58.200 0.240 0.000 0.990 102 S CB 1.389 64.683 63.200 0.156 0.000 0.950 102 S HN 1.731 nan 8.310 nan 0.000 0.561 103 S N 0.208 116.115 115.700 0.344 0.000 2.576 103 S HA 0.311 4.779 4.470 -0.002 0.000 0.276 103 S C -0.069 174.912 174.600 0.636 0.000 1.339 103 S CA -0.973 57.455 58.200 0.380 0.000 1.039 103 S CB 0.419 63.765 63.200 0.243 0.000 0.902 103 S HN 0.694 nan 8.310 nan 0.000 0.516 104 V N 3.345 123.527 119.914 0.447 0.000 2.223 104 V HA 0.147 4.266 4.120 -0.002 0.000 0.249 104 V C 0.320 176.645 176.094 0.385 0.000 1.233 104 V CA -0.254 62.301 62.300 0.426 0.000 1.131 104 V CB -0.732 31.166 31.823 0.125 0.000 1.298 104 V HN 1.019 nan 8.190 nan 0.000 0.498 105 D N 1.376 122.077 120.400 0.502 0.000 2.398 105 D HA 0.052 4.690 4.640 -0.002 0.000 0.210 105 D C -0.011 176.541 176.300 0.420 0.000 1.094 105 D CA -0.102 54.130 54.000 0.386 0.000 0.839 105 D CB 0.221 41.229 40.800 0.347 0.000 0.963 105 D HN 0.469 nan 8.370 nan 0.000 0.506 106 Y N 0.518 121.024 120.300 0.343 0.000 2.457 106 Y HA 0.414 4.963 4.550 -0.002 0.000 0.343 106 Y C -1.847 174.201 175.900 0.248 0.000 0.994 106 Y CA -1.262 56.998 58.100 0.265 0.000 1.031 106 Y CB 2.120 40.747 38.460 0.277 0.000 1.246 106 Y HN -0.247 nan 8.280 nan 0.000 0.449 107 D N 3.658 123.530 120.400 -0.880 0.000 2.460 107 D HA 0.314 4.952 4.640 -0.002 0.000 0.232 107 D C 0.200 175.628 176.300 -1.452 0.000 1.079 107 D CA -0.246 53.303 54.000 -0.753 0.000 0.864 107 D CB 1.183 41.810 40.800 -0.289 0.000 1.048 107 D HN 0.848 nan 8.370 nan 0.000 0.523 108 G N 2.742 110.291 108.800 -2.085 0.000 3.337 108 G HA2 0.051 4.010 3.960 -0.002 0.000 0.246 108 G HA3 0.051 4.010 3.960 -0.002 0.000 0.246 108 G C 0.084 174.096 174.900 -1.480 0.000 1.131 108 G CA -0.590 43.328 45.100 -1.969 0.000 0.773 108 G HN 0.381 nan 8.290 nan 0.000 0.544 109 W N 0.592 121.440 121.300 -0.753 0.000 2.210 109 W HA 0.378 5.037 4.660 -0.002 0.000 0.330 109 W C 0.556 176.977 176.519 -0.163 0.000 1.334 109 W CA -0.829 56.408 57.345 -0.180 0.000 1.227 109 W CB 0.702 30.146 29.460 -0.026 0.000 1.178 109 W HN -0.237 nan 8.180 nan 0.000 0.560 110 V N 3.527 123.637 119.914 0.327 0.000 2.788 110 V HA -0.124 3.995 4.120 -0.002 0.000 0.307 110 V C 0.883 177.072 176.094 0.158 0.000 1.069 110 V CA -0.130 62.287 62.300 0.194 0.000 1.173 110 V CB 0.771 32.812 31.823 0.363 0.000 0.925 110 V HN 0.587 nan 8.190 nan 0.000 0.492 111 S N 3.663 119.370 115.700 0.013 0.000 2.702 111 S HA 0.248 4.717 4.470 -0.002 0.000 0.314 111 S C 1.313 175.968 174.600 0.092 0.000 1.244 111 S CA 0.907 59.116 58.200 0.014 0.000 1.058 111 S CB -0.543 62.632 63.200 -0.042 0.000 0.783 111 S HN 1.858 nan 8.310 nan 0.000 0.503 112 G N 3.926 112.760 108.800 0.056 0.000 2.213 112 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.236 112 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.236 112 G C -0.185 174.735 174.900 0.033 0.000 0.991 112 G CA 0.140 45.275 45.100 0.058 0.000 0.629 112 G HN 0.672 nan 8.290 nan 0.000 0.517 113 E N 1.625 121.865 120.200 0.066 0.000 2.248 113 E HA 0.504 4.852 4.350 -0.002 0.000 0.272 113 E C -2.445 173.882 176.600 -0.455 0.000 1.008 113 E CA -1.840 54.530 56.400 -0.050 0.000 0.856 113 E CB 1.873 31.743 29.700 0.284 0.000 1.120 113 E HN 0.262 nan 8.360 nan 0.000 0.397 114 P HA 0.152 nan 4.420 nan 0.000 0.277 114 P C 0.018 177.136 177.300 -0.303 0.000 1.240 114 P CA -0.205 62.516 63.100 -0.632 0.000 0.798 114 P CB 0.689 31.875 31.700 -0.855 0.000 0.979 115 N N 0.763 119.356 118.700 -0.177 0.000 1.986 115 N HA 0.024 4.763 4.740 -0.002 0.000 0.227 115 N C -0.403 175.059 175.510 -0.081 0.000 1.387 115 N CA -0.123 52.862 53.050 -0.107 0.000 0.810 115 N CB -0.667 37.783 38.487 -0.062 0.000 1.140 115 N HN 0.256 nan 8.380 nan 0.000 0.504 116 N N -0.062 118.591 118.700 -0.077 0.000 2.351 116 N HA 0.287 5.026 4.740 -0.002 0.000 0.254 116 N C 0.319 175.809 175.510 -0.033 0.000 1.241 116 N CA -0.318 52.705 53.050 -0.046 0.000 0.883 116 N CB 1.361 39.835 38.487 -0.022 0.000 1.202 116 N HN 0.241 nan 8.380 nan 0.000 0.512 117 G N 1.248 110.012 108.800 -0.059 0.000 2.588 117 G HA2 0.345 4.303 3.960 -0.002 0.000 0.281 117 G HA3 0.345 4.303 3.960 -0.002 0.000 0.281 117 G C -2.005 172.872 174.900 -0.037 0.000 1.236 117 G CA -0.687 44.383 45.100 -0.051 0.000 0.969 117 G HN -0.038 nan 8.290 nan 0.000 0.504 118 P HA 0.205 nan 4.420 nan 0.000 0.276 118 P C -0.548 176.735 177.300 -0.030 0.000 1.252 118 P CA -0.437 62.641 63.100 -0.036 0.000 0.802 118 P CB 0.720 32.402 31.700 -0.030 0.000 1.035 119 N N -1.931 116.738 118.700 -0.051 0.000 2.776 119 N HA -0.115 4.623 4.740 -0.002 0.000 0.249 119 N C 0.168 175.625 175.510 -0.089 0.000 1.111 119 N CA 1.079 54.085 53.050 -0.074 0.000 0.711 119 N CB -2.149 36.305 38.487 -0.055 0.000 1.065 119 N HN 0.682 nan 8.380 nan 0.000 0.556 120 S N -0.424 115.236 115.700 -0.067 0.000 2.655 120 S HA 0.683 5.152 4.470 -0.002 0.000 0.265 120 S C 0.407 174.937 174.600 -0.116 0.000 1.240 120 S CA -0.563 57.610 58.200 -0.045 0.000 0.986 120 S CB 2.176 65.379 63.200 0.006 0.000 0.985 120 S HN 0.166 nan 8.310 nan 0.000 0.562 121 R N -0.236 120.229 120.500 -0.058 0.000 2.744 121 R HA 0.601 4.939 4.340 -0.002 0.000 0.279 121 R C 0.108 176.538 176.300 0.217 0.000 0.977 121 R CA -0.483 55.534 56.100 -0.139 0.000 0.906 121 R CB 1.491 31.526 30.300 -0.441 0.000 1.197 121 R HN 0.926 nan 8.270 nan 0.000 0.463 122 G N 0.094 109.026 108.800 0.220 0.000 2.420 122 G HA2 0.591 4.550 3.960 -0.002 0.000 0.284 122 G HA3 0.591 4.550 3.960 -0.002 0.000 0.284 122 G C -0.957 174.116 174.900 0.289 0.000 1.177 122 G CA -0.223 45.015 45.100 0.230 0.000 0.841 122 G HN 0.599 nan 8.290 nan 0.000 0.527 123 A N 1.758 124.714 122.820 0.227 0.000 2.486 123 A HA 0.634 4.953 4.320 -0.002 0.000 0.300 123 A C -0.257 177.401 177.584 0.124 0.000 1.048 123 A CA -0.703 51.437 52.037 0.172 0.000 0.696 123 A CB 1.084 20.161 19.000 0.128 0.000 1.278 123 A HN 0.693 nan 8.150 nan 0.000 0.405 124 I N 1.921 122.529 120.570 0.062 0.000 2.662 124 I HA 0.203 4.371 4.170 -0.002 0.000 0.285 124 I C 0.913 177.084 176.117 0.090 0.000 1.161 124 I CA 0.541 61.924 61.300 0.138 0.000 1.415 124 I CB 1.096 39.118 38.000 0.037 0.000 1.385 124 I HN 0.699 nan 8.210 nan 0.000 0.552 125 A N 6.055 128.994 122.820 0.197 0.000 2.412 125 A HA 0.622 4.941 4.320 -0.002 0.000 0.334 125 A C 0.786 178.425 177.584 0.091 0.000 1.419 125 A CA -0.419 51.731 52.037 0.189 0.000 0.930 125 A CB 0.696 19.996 19.000 0.501 0.000 1.149 125 A HN 0.876 nan 8.150 nan 0.000 0.515 126 A N 2.443 125.262 122.820 -0.002 0.000 2.251 126 A HA 0.474 4.792 4.320 -0.002 0.000 0.209 126 A C 1.265 178.821 177.584 -0.048 0.000 1.187 126 A CA 0.618 52.620 52.037 -0.059 0.000 0.823 126 A CB -0.383 18.555 19.000 -0.103 0.000 0.846 126 A HN 1.090 nan 8.150 nan 0.000 0.486 127 G N -0.921 107.878 108.800 -0.001 0.000 2.667 127 G HA2 0.272 4.231 3.960 -0.002 0.000 0.250 127 G HA3 0.272 4.231 3.960 -0.002 0.000 0.250 127 G C 0.057 174.942 174.900 -0.027 0.000 1.212 127 G CA -0.114 44.988 45.100 0.003 0.000 0.874 127 G HN 0.171 nan 8.290 nan 0.000 0.561 128 D N -0.954 119.434 120.400 -0.020 0.000 2.312 128 D HA -0.109 4.530 4.640 -0.002 0.000 0.211 128 D C 1.665 177.933 176.300 -0.053 0.000 0.964 128 D CA 0.662 54.639 54.000 -0.038 0.000 0.877 128 D CB -0.035 40.753 40.800 -0.020 0.000 0.924 128 D HN 0.441 nan 8.370 nan 0.000 0.515 129 Y N 1.492 121.666 120.300 -0.210 0.000 2.224 129 Y HA -0.207 4.342 4.550 -0.002 0.000 0.289 129 Y C 2.089 177.760 175.900 -0.382 0.000 1.146 129 Y CA 1.712 59.609 58.100 -0.339 0.000 1.182 129 Y CB 0.102 38.227 38.460 -0.558 0.000 0.983 129 Y HN -0.021 nan 8.280 nan 0.000 0.524 130 S N -2.158 113.326 115.700 -0.360 0.000 2.549 130 S HA 0.242 4.711 4.470 -0.002 0.000 0.225 130 S C 0.608 175.163 174.600 -0.075 0.000 1.039 130 S CA -0.097 57.916 58.200 -0.311 0.000 0.942 130 S CB 0.451 63.519 63.200 -0.220 0.000 0.881 130 S HN 0.306 nan 8.310 nan 0.000 0.503 131 R N 0.998 121.430 120.500 -0.113 0.000 3.651 131 R HA -0.178 4.160 4.340 -0.002 0.000 0.292 131 R C 1.158 177.261 176.300 -0.329 0.000 1.161 131 R CA 0.825 56.827 56.100 -0.162 0.000 0.787 131 R CB -2.631 27.605 30.300 -0.105 0.000 1.249 131 R HN 1.206 nan 8.270 nan 0.000 0.476 132 G N -1.303 107.367 108.800 -0.217 0.000 2.258 132 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.233 132 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.233 132 G C 0.419 175.233 174.900 -0.143 0.000 1.006 132 G CA 0.187 45.145 45.100 -0.237 0.000 0.620 132 G HN 0.281 nan 8.290 nan 0.000 0.511 133 F N 0.536 120.510 119.950 0.040 0.000 2.480 133 F HA 0.501 5.027 4.527 -0.002 0.000 0.319 133 F C 1.020 176.975 175.800 0.258 0.000 1.230 133 F CA -0.485 57.515 58.000 -0.000 0.000 1.285 133 F CB 0.331 39.266 39.000 -0.109 0.000 1.208 133 F HN 0.052 nan 8.300 nan 0.000 0.579 134 W N 0.942 122.436 121.300 0.322 0.000 2.316 134 W HA 0.612 5.272 4.660 -0.001 0.000 0.321 134 W C -0.180 176.644 176.519 0.509 0.000 1.203 134 W CA -1.823 55.654 57.345 0.221 0.000 1.214 134 W CB -0.060 29.244 29.460 -0.260 0.000 1.169 134 W HN 0.417 nan 8.180 nan 0.000 0.561 135 A N 3.209 126.444 122.820 0.691 0.000 2.325 135 A HA 0.554 4.872 4.320 -0.002 0.000 0.333 135 A C -0.333 177.601 177.584 0.584 0.000 1.155 135 A CA -0.616 51.743 52.037 0.536 0.000 0.814 135 A CB 0.733 19.829 19.000 0.161 0.000 1.206 135 A HN 0.574 nan 8.150 nan 0.000 0.482 136 D N 0.618 121.300 120.400 0.470 0.000 2.193 136 D HA 0.500 5.138 4.640 -0.002 0.000 0.249 136 D C -0.068 176.340 176.300 0.180 0.000 1.034 136 D CA -0.195 54.014 54.000 0.349 0.000 0.902 136 D CB 1.506 42.405 40.800 0.165 0.000 1.182 136 D HN 0.881 nan 8.370 nan 0.000 0.436 137 V N -1.384 118.656 119.914 0.210 0.000 3.159 137 V HA 0.458 4.577 4.120 -0.002 0.000 0.308 137 V C -1.029 175.182 176.094 0.195 0.000 1.190 137 V CA -1.316 61.101 62.300 0.195 0.000 1.037 137 V CB 1.312 33.309 31.823 0.290 0.000 1.060 137 V HN 0.584 nan 8.190 nan 0.000 0.437 138 Y N 2.408 122.723 120.300 0.025 0.000 2.526 138 Y HA 0.346 4.895 4.550 -0.002 0.000 0.330 138 Y C 1.771 177.680 175.900 0.015 0.000 1.156 138 Y CA 0.427 58.525 58.100 -0.003 0.000 1.419 138 Y CB 1.630 40.079 38.460 -0.018 0.000 1.250 138 Y HN 1.002 nan 8.280 nan 0.000 0.540 139 S N 2.484 118.009 115.700 -0.292 0.000 2.507 139 S HA -0.177 4.292 4.470 -0.002 0.000 0.235 139 S C 1.448 175.876 174.600 -0.285 0.000 0.988 139 S CA 1.182 59.234 58.200 -0.247 0.000 0.944 139 S CB -0.415 62.613 63.200 -0.286 0.000 0.762 139 S HN 0.897 nan 8.310 nan 0.000 0.526 140 N N 1.296 119.641 118.700 -0.592 0.000 2.467 140 N HA 0.057 4.795 4.740 -0.002 0.000 0.184 140 N C -0.511 174.914 175.510 -0.142 0.000 1.106 140 N CA -0.139 52.697 53.050 -0.356 0.000 0.892 140 N CB -0.111 38.117 38.487 -0.433 0.000 0.969 140 N HN 0.495 nan 8.380 nan 0.000 0.454 141 N N 0.774 119.390 118.700 -0.139 0.000 2.492 141 N HA 0.011 4.749 4.740 -0.002 0.000 0.260 141 N C -1.049 174.266 175.510 -0.325 0.000 1.215 141 N CA 0.171 53.060 53.050 -0.268 0.000 0.923 141 N CB 0.431 38.565 38.487 -0.588 0.000 1.092 141 N HN 0.122 nan 8.380 nan 0.000 0.448 142 N N 1.904 120.494 118.700 -0.183 0.000 2.457 142 N HA 0.364 5.102 4.740 -0.002 0.000 0.250 142 N C -1.287 174.349 175.510 0.211 0.000 0.982 142 N CA -0.121 52.960 53.050 0.052 0.000 0.941 142 N CB 0.571 39.157 38.487 0.165 0.000 1.120 142 N HN 0.362 nan 8.380 nan 0.000 0.505 143 F N 0.215 120.237 119.950 0.119 0.000 2.611 143 F HA 0.473 4.998 4.527 -0.002 0.000 0.324 143 F C 0.896 176.596 175.800 -0.166 0.000 1.061 143 F CA -1.378 56.525 58.000 -0.162 0.000 0.954 143 F CB 1.818 40.549 39.000 -0.448 0.000 1.301 143 F HN -0.032 nan 8.300 nan 0.000 0.482 144 K N 0.661 120.904 120.400 -0.262 0.000 2.234 144 K HA 0.184 4.502 4.320 -0.002 0.000 0.251 144 K C -1.498 175.200 176.600 0.164 0.000 1.011 144 K CA 0.098 56.301 56.287 -0.140 0.000 0.889 144 K CB 0.504 32.796 32.500 -0.348 0.000 1.011 144 K HN 0.536 nan 8.250 nan 0.000 0.505 145 Y N -2.509 117.829 120.300 0.063 0.000 2.609 145 Y HA 0.556 5.104 4.550 -0.003 0.000 0.336 145 Y C -1.141 174.845 175.900 0.144 0.000 1.129 145 Y CA -1.312 56.881 58.100 0.155 0.000 1.040 145 Y CB 0.770 39.360 38.460 0.216 0.000 1.310 145 Y HN 0.288 nan 8.280 nan 0.000 0.460 146 I N 2.861 123.569 120.570 0.230 0.000 2.362 146 I HA 0.462 4.630 4.170 -0.002 0.000 0.289 146 I C -0.630 175.699 176.117 0.353 0.000 0.994 146 I CA -0.542 60.858 61.300 0.167 0.000 1.158 146 I CB 1.128 39.174 38.000 0.077 0.000 1.315 146 I HN 0.703 nan 8.210 nan 0.000 0.451 147 c N 4.568 123.416 118.600 0.414 0.000 2.382 147 c HA 0.474 5.042 4.570 -0.002 0.000 0.363 147 c C 0.166 174.566 174.090 0.517 0.000 1.213 147 c CA -0.370 56.258 56.329 0.499 0.000 2.363 147 c CB 1.155 44.064 42.510 0.665 0.000 2.397 147 c HN 0.693 nan 8.230 nan 0.000 0.573 148 Q N 1.363 121.425 119.800 0.436 0.000 2.323 148 Q HA 0.551 4.890 4.340 -0.002 0.000 0.271 148 Q C -1.328 174.742 176.000 0.117 0.000 1.048 148 Q CA -0.467 55.464 55.803 0.213 0.000 0.792 148 Q CB 1.145 29.922 28.738 0.065 0.000 1.280 148 Q HN 0.713 nan 8.270 nan 0.000 0.441 149 L N 3.807 124.971 121.223 -0.097 0.000 2.476 149 L HA 0.298 4.636 4.340 -0.002 0.000 0.264 149 L C -1.938 174.853 176.870 -0.132 0.000 1.224 149 L CA -1.823 52.878 54.840 -0.231 0.000 0.821 149 L CB -0.105 41.667 42.059 -0.479 0.000 1.101 149 L HN 0.528 nan 8.230 nan 0.000 0.488 150 P HA -0.064 nan 4.420 nan 0.000 0.264 150 P C -0.712 176.541 177.300 -0.080 0.000 1.193 150 P CA -0.235 62.840 63.100 -0.042 0.000 0.763 150 P CB 0.330 32.004 31.700 -0.044 0.000 0.810 151 C N 6.011 125.282 119.300 -0.048 0.000 2.373 151 C HA 0.539 4.998 4.460 -0.002 0.000 0.354 151 C C 0.137 175.106 174.990 -0.035 0.000 1.249 151 C CA -0.053 58.929 59.018 -0.060 0.000 1.784 151 C CB -1.770 25.945 27.740 -0.040 0.000 2.408 151 C HN 0.505 nan 8.230 nan 0.000 0.542 152 V N 5.913 125.789 119.914 -0.063 0.000 3.078 152 V HA 0.787 4.906 4.120 -0.002 0.000 0.311 152 V C -0.847 175.205 176.094 -0.069 0.000 1.138 152 V CA -0.400 61.850 62.300 -0.082 0.000 1.007 152 V CB 1.945 33.673 31.823 -0.159 0.000 1.045 152 V HN 0.979 nan 8.190 nan 0.000 0.432 153 H N 0.509 119.465 119.070 -0.191 0.000 3.016 153 H HA 0.558 5.113 4.556 -0.002 0.000 0.362 153 H C -2.118 173.106 175.328 -0.174 0.000 1.233 153 H CA -0.735 55.186 56.048 -0.211 0.000 1.124 153 H CB 1.295 30.994 29.762 -0.105 0.000 1.850 153 H HN 0.629 nan 8.280 nan 0.000 0.549 154 Y N 1.333 121.630 120.300 -0.003 0.000 2.336 154 Y HA 0.290 4.838 4.550 -0.003 0.000 0.331 154 Y C 1.115 177.008 175.900 -0.013 0.000 1.211 154 Y CA 0.304 58.374 58.100 -0.050 0.000 1.346 154 Y CB 1.131 39.587 38.460 -0.007 0.000 1.271 154 Y HN 0.669 nan 8.280 nan 0.000 0.538 155 T N 1.118 115.747 114.554 0.125 0.000 2.791 155 T HA 0.566 4.915 4.350 -0.002 0.000 0.288 155 T C -0.318 174.424 174.700 0.070 0.000 0.999 155 T CA -0.807 61.344 62.100 0.086 0.000 0.952 155 T CB 0.268 69.143 68.868 0.012 0.000 0.938 155 T HN 0.600 nan 8.240 nan 0.000 0.444 156 L N 2.031 123.294 121.223 0.068 0.000 3.141 156 L HA 0.302 4.641 4.340 -0.002 0.000 0.267 156 L C 0.637 177.520 176.870 0.022 0.000 1.281 156 L CA -0.806 54.053 54.840 0.031 0.000 1.037 156 L CB -0.270 41.805 42.059 0.026 0.000 1.407 156 L HN 0.714 nan 8.230 nan 0.000 0.566 157 E N 0.000 120.215 120.200 0.026 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 157 E CA 0.000 56.412 56.400 0.020 0.000 0.976 157 E CB 0.000 29.715 29.700 0.024 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440