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 2a6p_1_A DATA FIRST_RESID 4 DATA SEQUENCE RNHRLLLLRH GETAWSTLGR HTGGTEVELT DTGRTQAELA GQLLGELELD DATA SEQUENCE DPIVICSPRR RTLDTAKLAG LTVNEVTGLL AEWDYGSYEG LTTPQIRESE DATA SEQUENCE PDWLVWTHGC PAGESVAQVN DRADSAVALA LEHMSSRDVL FVSHGHFSRA DATA SEQUENCE VITRWVQLPL AEGSRFAMPT ASIGICGFEH GVRQLAVLGL TGH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.164 176.300 -0.227 0.000 0.893 4 R CA 0.000 55.834 56.100 -0.444 0.000 0.921 4 R CB 0.000 30.131 30.300 -0.282 0.000 0.687 5 N N -0.732 117.884 118.700 -0.139 0.000 2.230 5 N HA 0.161 4.902 4.740 0.002 0.000 0.202 5 N C -0.589 174.683 175.510 -0.396 0.000 1.119 5 N CA -0.021 52.892 53.050 -0.229 0.000 0.851 5 N CB 0.498 38.827 38.487 -0.264 0.000 0.990 5 N HN 0.274 nan 8.380 nan 0.000 0.497 6 H N -0.228 118.869 119.070 0.045 0.000 2.754 6 H HA 0.560 5.118 4.556 0.003 0.000 0.352 6 H C -0.313 175.074 175.328 0.100 0.000 1.213 6 H CA -0.603 55.481 56.048 0.061 0.000 1.244 6 H CB 1.304 31.097 29.762 0.052 0.000 1.843 6 H HN -0.135 nan 8.280 nan 0.000 0.587 7 R N 0.370 120.962 120.500 0.154 0.000 2.854 7 R HA 0.457 4.798 4.340 0.002 0.000 0.271 7 R C -1.556 174.649 176.300 -0.159 0.000 0.994 7 R CA -1.212 54.878 56.100 -0.016 0.000 0.945 7 R CB 2.110 32.373 30.300 -0.061 0.000 1.194 7 R HN 0.279 nan 8.270 nan 0.000 0.476 8 L N 3.064 124.046 121.223 -0.400 0.000 2.294 8 L HA 0.457 4.798 4.340 0.002 0.000 0.283 8 L C -1.392 175.192 176.870 -0.477 0.000 1.015 8 L CA -0.170 54.344 54.840 -0.543 0.000 0.831 8 L CB 0.956 42.486 42.059 -0.881 0.000 1.217 8 L HN 0.430 nan 8.230 nan 0.000 0.420 9 L N 5.521 126.535 121.223 -0.349 0.000 2.331 9 L HA 0.594 4.935 4.340 0.002 0.000 0.275 9 L C -0.982 175.767 176.870 -0.201 0.000 1.022 9 L CA -0.924 53.772 54.840 -0.240 0.000 0.812 9 L CB 1.694 43.669 42.059 -0.141 0.000 1.257 9 L HN 0.480 nan 8.230 nan 0.000 0.435 10 L N 3.311 124.462 121.223 -0.120 0.000 2.386 10 L HA 0.569 4.910 4.340 0.002 0.000 0.271 10 L C -0.747 176.131 176.870 0.013 0.000 0.993 10 L CA -0.283 54.554 54.840 -0.006 0.000 0.819 10 L CB 2.075 44.141 42.059 0.012 0.000 1.294 10 L HN 0.349 nan 8.230 nan 0.000 0.414 11 L N 3.232 124.486 121.223 0.052 0.000 2.376 11 L HA 0.605 4.946 4.340 0.002 0.000 0.275 11 L C -0.305 176.578 176.870 0.022 0.000 0.987 11 L CA -0.318 54.540 54.840 0.031 0.000 0.828 11 L CB 1.401 43.477 42.059 0.029 0.000 1.249 11 L HN 0.641 nan 8.230 nan 0.000 0.409 12 R N 2.406 122.900 120.500 -0.011 0.000 2.441 12 R HA 0.333 4.674 4.340 0.002 0.000 0.284 12 R C -0.464 175.760 176.300 -0.126 0.000 1.070 12 R CA -0.439 55.601 56.100 -0.100 0.000 1.047 12 R CB 0.513 30.740 30.300 -0.121 0.000 1.016 12 R HN 0.898 nan 8.270 nan 0.000 0.477 13 H N 1.134 120.162 119.070 -0.069 0.000 2.730 13 H HA 0.289 4.846 4.556 0.002 0.000 0.376 13 H C 0.555 175.860 175.328 -0.038 0.000 1.299 13 H CA -0.115 55.890 56.048 -0.071 0.000 1.447 13 H CB 0.187 29.877 29.762 -0.120 0.000 1.493 13 H HN 0.726 nan 8.280 nan 0.000 0.619 14 G N -0.459 108.445 108.800 0.174 0.000 2.653 14 G HA2 0.084 4.045 3.960 0.002 0.000 0.265 14 G HA3 0.084 4.045 3.960 0.002 0.000 0.265 14 G C -0.450 174.559 174.900 0.181 0.000 1.237 14 G CA -0.482 44.666 45.100 0.081 0.000 0.946 14 G HN 0.933 nan 8.290 nan 0.000 0.522 15 E N -1.124 119.113 120.200 0.063 0.000 2.415 15 E HA 0.313 4.664 4.350 0.002 0.000 0.262 15 E C 0.289 176.942 176.600 0.088 0.000 1.038 15 E CA 0.149 56.597 56.400 0.080 0.000 0.921 15 E CB 0.402 30.119 29.700 0.027 0.000 0.950 15 E HN 0.541 nan 8.360 nan 0.000 0.438 16 T N -0.152 114.468 114.554 0.110 0.000 2.864 16 T HA 0.575 4.926 4.350 0.002 0.000 0.289 16 T C 0.792 175.567 174.700 0.125 0.000 1.082 16 T CA -0.275 61.875 62.100 0.083 0.000 1.009 16 T CB 1.315 70.214 68.868 0.053 0.000 1.234 16 T HN 0.422 nan 8.240 nan 0.000 0.526 17 A N -0.586 122.320 122.820 0.142 0.000 2.019 17 A HA 0.058 4.379 4.320 0.002 0.000 0.219 17 A C 1.671 179.442 177.584 0.312 0.000 1.164 17 A CA 0.985 53.143 52.037 0.201 0.000 0.644 17 A CB -1.086 18.044 19.000 0.217 0.000 0.805 17 A HN 0.849 nan 8.150 nan 0.000 0.449 18 W N 0.502 121.809 121.300 0.012 0.000 2.481 18 W HA -0.029 4.632 4.660 0.002 0.000 0.293 18 W C 2.929 179.448 176.519 -0.000 0.000 1.201 18 W CA 1.120 58.468 57.345 0.005 0.000 1.328 18 W CB -0.973 28.494 29.460 0.011 0.000 1.112 18 W HN 0.463 nan 8.180 nan 0.000 0.546 19 S N -0.316 115.536 115.700 0.253 0.000 2.382 19 S HA -0.216 4.255 4.470 0.002 0.000 0.228 19 S C 1.837 176.486 174.600 0.081 0.000 1.027 19 S CA 2.048 60.333 58.200 0.142 0.000 0.991 19 S CB -1.438 61.852 63.200 0.151 0.000 0.823 19 S HN 0.312 nan 8.310 nan 0.000 0.469 20 T N 0.577 115.183 114.554 0.086 0.000 2.881 20 T HA 0.107 4.458 4.350 0.002 0.000 0.270 20 T C 1.608 176.324 174.700 0.027 0.000 1.068 20 T CA 1.052 63.184 62.100 0.053 0.000 1.131 20 T CB -0.678 68.222 68.868 0.054 0.000 0.871 20 T HN 0.439 nan 8.240 nan 0.000 0.479 21 L N 0.407 121.641 121.223 0.018 0.000 2.592 21 L HA 0.380 4.721 4.340 0.002 0.000 0.227 21 L C 1.990 178.832 176.870 -0.047 0.000 1.127 21 L CA 0.341 55.163 54.840 -0.029 0.000 0.884 21 L CB -0.417 41.596 42.059 -0.076 0.000 1.065 21 L HN 0.588 nan 8.230 nan 0.000 0.457 22 G N 1.060 109.841 108.800 -0.031 0.000 2.143 22 G HA2 -0.289 3.672 3.960 0.002 0.000 0.248 22 G HA3 -0.289 3.672 3.960 0.002 0.000 0.248 22 G C 0.252 175.088 174.900 -0.107 0.000 0.991 22 G CA -0.141 44.923 45.100 -0.059 0.000 0.689 22 G HN 0.375 nan 8.290 nan 0.000 0.522 23 R N -0.225 120.217 120.500 -0.097 0.000 2.441 23 R HA 0.444 4.785 4.340 0.002 0.000 0.284 23 R C -0.244 176.011 176.300 -0.074 0.000 1.070 23 R CA -0.631 55.397 56.100 -0.120 0.000 1.047 23 R CB 0.410 30.530 30.300 -0.300 0.000 1.016 23 R HN 0.431 nan 8.270 nan 0.000 0.477 24 H N 0.725 119.688 119.070 -0.178 0.000 2.742 24 H HA 0.130 4.687 4.556 0.002 0.000 0.302 24 H C -0.342 174.964 175.328 -0.037 0.000 1.069 24 H CA 0.420 56.240 56.048 -0.381 0.000 1.446 24 H CB 0.877 30.040 29.762 -0.999 0.000 1.462 24 H HN 0.390 nan 8.280 nan 0.000 0.499 25 T N 2.913 117.630 114.554 0.273 0.000 2.791 25 T HA 0.431 4.782 4.350 0.002 0.000 0.288 25 T C 1.092 176.079 174.700 0.479 0.000 0.999 25 T CA -0.504 61.845 62.100 0.414 0.000 0.952 25 T CB 1.598 70.627 68.868 0.267 0.000 0.938 25 T HN 0.805 nan 8.240 nan 0.000 0.444 26 G N 1.874 110.942 108.800 0.447 0.000 2.727 26 G HA2 0.443 4.404 3.960 0.002 0.000 0.212 26 G HA3 0.443 4.404 3.960 0.002 0.000 0.212 26 G C 1.477 176.398 174.900 0.035 0.000 2.076 26 G CA 0.185 45.429 45.100 0.241 0.000 0.744 26 G HN 0.741 nan 8.290 nan 0.000 0.775 27 G N 0.069 108.890 108.800 0.035 0.000 2.534 27 G HA2 0.145 4.106 3.960 0.002 0.000 0.217 27 G HA3 0.145 4.106 3.960 0.002 0.000 0.217 27 G C 0.805 175.677 174.900 -0.046 0.000 1.128 27 G CA 1.007 46.094 45.100 -0.021 0.000 0.784 27 G HN 0.455 nan 8.290 nan 0.000 0.542 28 T N 2.250 116.773 114.554 -0.052 0.000 2.908 28 T HA 0.121 4.472 4.350 0.002 0.000 0.301 28 T C 0.029 174.584 174.700 -0.242 0.000 1.019 28 T CA 0.285 62.282 62.100 -0.172 0.000 1.152 28 T CB 0.930 69.596 68.868 -0.337 0.000 0.966 28 T HN 0.106 nan 8.240 nan 0.000 0.540 29 E N 3.476 123.547 120.200 -0.216 0.000 1.861 29 E HA 0.217 4.568 4.350 0.002 0.000 0.263 29 E C -0.267 176.172 176.600 -0.269 0.000 1.137 29 E CA -0.135 56.146 56.400 -0.198 0.000 0.944 29 E CB 0.342 29.966 29.700 -0.128 0.000 1.092 29 E HN 0.309 nan 8.360 nan 0.000 0.420 30 V N 2.741 122.444 119.914 -0.351 0.000 2.617 30 V HA 0.134 4.255 4.120 0.002 0.000 0.298 30 V C 0.753 176.708 176.094 -0.232 0.000 1.048 30 V CA -0.697 61.372 62.300 -0.385 0.000 0.964 30 V CB 1.793 33.263 31.823 -0.588 0.000 1.004 30 V HN 0.390 nan 8.190 nan 0.000 0.466 31 E N 2.541 122.642 120.200 -0.165 0.000 2.318 31 E HA 0.445 4.796 4.350 0.002 0.000 0.265 31 E C -0.468 176.082 176.600 -0.083 0.000 1.069 31 E CA -0.549 55.786 56.400 -0.109 0.000 0.893 31 E CB 1.529 31.185 29.700 -0.072 0.000 1.076 31 E HN 0.440 nan 8.360 nan 0.000 0.414 32 L N 1.414 122.598 121.223 -0.066 0.000 2.439 32 L HA 0.111 4.452 4.340 0.002 0.000 0.269 32 L C 1.193 178.054 176.870 -0.016 0.000 1.179 32 L CA -0.217 54.602 54.840 -0.034 0.000 0.828 32 L CB 0.372 42.413 42.059 -0.029 0.000 1.106 32 L HN 0.609 nan 8.230 nan 0.000 0.467 33 T N -2.760 111.795 114.554 0.001 0.000 2.788 33 T HA 0.091 4.442 4.350 0.002 0.000 0.280 33 T C 0.768 175.466 174.700 -0.003 0.000 0.984 33 T CA -0.822 61.281 62.100 0.005 0.000 0.972 33 T CB 0.994 69.873 68.868 0.018 0.000 1.039 33 T HN 0.501 nan 8.240 nan 0.000 0.530 34 D N 0.468 120.867 120.400 -0.001 0.000 2.178 34 D HA -0.070 4.571 4.640 0.002 0.000 0.201 34 D C 2.070 178.364 176.300 -0.010 0.000 0.980 34 D CA 1.323 55.320 54.000 -0.005 0.000 0.842 34 D CB -0.372 40.428 40.800 -0.000 0.000 0.948 34 D HN 0.643 nan 8.370 nan 0.000 0.472 35 T N -0.111 114.438 114.554 -0.009 0.000 2.904 35 T HA -0.046 4.305 4.350 0.002 0.000 0.267 35 T C 1.957 176.630 174.700 -0.046 0.000 1.059 35 T CA 1.185 63.273 62.100 -0.020 0.000 1.137 35 T CB -0.311 68.551 68.868 -0.010 0.000 0.879 35 T HN 0.225 nan 8.240 nan 0.000 0.467 36 G N 1.652 110.435 108.800 -0.029 0.000 2.408 36 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 36 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 36 G C 1.729 176.606 174.900 -0.037 0.000 1.150 36 G CA 0.145 45.225 45.100 -0.032 0.000 0.776 36 G HN 0.406 nan 8.290 nan 0.000 0.542 37 R N -0.090 120.394 120.500 -0.027 0.000 2.075 37 R HA -0.036 4.305 4.340 0.002 0.000 0.232 37 R C 2.738 179.022 176.300 -0.027 0.000 1.126 37 R CA 1.617 57.703 56.100 -0.022 0.000 0.963 37 R CB -0.803 29.488 30.300 -0.016 0.000 0.858 37 R HN 0.270 nan 8.270 nan 0.000 0.435 38 T N 1.337 115.872 114.554 -0.032 0.000 2.777 38 T HA -0.151 4.200 4.350 0.002 0.000 0.266 38 T C 1.859 176.529 174.700 -0.049 0.000 1.040 38 T CA 1.121 63.204 62.100 -0.028 0.000 1.141 38 T CB -0.104 68.753 68.868 -0.019 0.000 0.868 38 T HN 0.317 nan 8.240 nan 0.000 0.444 39 Q N 0.616 120.346 119.800 -0.118 0.000 2.030 39 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 39 Q C 2.768 178.712 176.000 -0.094 0.000 0.986 39 Q CA 1.596 57.260 55.803 -0.232 0.000 0.843 39 Q CB -0.380 28.112 28.738 -0.410 0.000 0.904 39 Q HN 0.569 nan 8.270 nan 0.000 0.420 40 A N 1.137 123.922 122.820 -0.058 0.000 1.908 40 A HA -0.271 4.050 4.320 0.002 0.000 0.218 40 A C 1.829 179.411 177.584 -0.002 0.000 1.181 40 A CA 1.809 53.836 52.037 -0.017 0.000 0.627 40 A CB -0.552 18.442 19.000 -0.009 0.000 0.818 40 A HN 0.386 nan 8.150 nan 0.000 0.445 41 E N -0.287 119.910 120.200 -0.005 0.000 2.085 41 E HA -0.164 4.187 4.350 0.002 0.000 0.194 41 E C 1.953 178.562 176.600 0.016 0.000 0.994 41 E CA 1.284 57.687 56.400 0.004 0.000 0.801 41 E CB -0.298 29.403 29.700 0.002 0.000 0.743 41 E HN 0.643 nan 8.360 nan 0.000 0.453 42 L N 0.391 121.629 121.223 0.026 0.000 2.093 42 L HA -0.135 4.206 4.340 0.002 0.000 0.208 42 L C 2.559 179.463 176.870 0.056 0.000 1.085 42 L CA 0.768 55.639 54.840 0.050 0.000 0.755 42 L CB -0.435 41.678 42.059 0.089 0.000 0.904 42 L HN 0.147 nan 8.230 nan 0.000 0.435 43 A N 0.515 123.370 122.820 0.059 0.000 1.877 43 A HA -0.143 4.178 4.320 0.002 0.000 0.216 43 A C 2.406 180.008 177.584 0.030 0.000 1.186 43 A CA 1.781 53.850 52.037 0.054 0.000 0.620 43 A CB -1.290 17.740 19.000 0.049 0.000 0.822 43 A HN 0.428 nan 8.150 nan 0.000 0.443 44 G N -1.222 107.591 108.800 0.022 0.000 2.448 44 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 44 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 44 G C 1.597 176.504 174.900 0.013 0.000 1.127 44 G CA 1.048 46.156 45.100 0.014 0.000 0.766 44 G HN 0.623 nan 8.290 nan 0.000 0.552 45 Q N -0.848 118.962 119.800 0.017 0.000 2.079 45 Q HA -0.040 4.302 4.340 0.002 0.000 0.200 45 Q C 2.424 178.432 176.000 0.013 0.000 0.974 45 Q CA 1.000 56.812 55.803 0.015 0.000 0.840 45 Q CB -0.183 28.567 28.738 0.019 0.000 0.898 45 Q HN 0.415 nan 8.270 nan 0.000 0.430 46 L N 0.183 121.416 121.223 0.017 0.000 2.093 46 L HA -0.137 4.204 4.340 0.002 0.000 0.208 46 L C 1.816 178.689 176.870 0.005 0.000 1.085 46 L CA 1.357 56.204 54.840 0.012 0.000 0.755 46 L CB -0.528 41.542 42.059 0.017 0.000 0.904 46 L HN 0.256 nan 8.230 nan 0.000 0.435 47 L N 0.037 121.263 121.223 0.006 0.000 2.191 47 L HA -0.024 4.317 4.340 0.002 0.000 0.212 47 L C 2.548 179.417 176.870 -0.001 0.000 1.103 47 L CA 1.676 56.516 54.840 -0.000 0.000 0.769 47 L CB -2.149 39.911 42.059 0.001 0.000 0.908 47 L HN 0.410 nan 8.230 nan 0.000 0.438 48 G N 0.069 108.870 108.800 0.002 0.000 2.442 48 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 48 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 48 G C 1.159 176.059 174.900 0.000 0.000 1.141 48 G CA 0.720 45.821 45.100 0.002 0.000 0.763 48 G HN 0.650 nan 8.290 nan 0.000 0.554 49 E N 0.111 120.310 120.200 -0.001 0.000 2.419 49 E HA 0.267 4.618 4.350 0.002 0.000 0.190 49 E C 1.451 178.048 176.600 -0.006 0.000 1.040 49 E CA -0.280 56.119 56.400 -0.003 0.000 0.900 49 E CB -0.040 29.659 29.700 -0.002 0.000 1.054 49 E HN 0.386 nan 8.360 nan 0.000 0.462 50 L N 1.024 122.242 121.223 -0.007 0.000 2.592 50 L HA 0.111 4.452 4.340 0.002 0.000 0.227 50 L C -0.006 176.858 176.870 -0.010 0.000 1.127 50 L CA 0.006 54.838 54.840 -0.012 0.000 0.884 50 L CB -0.329 41.721 42.059 -0.017 0.000 1.065 50 L HN 0.153 nan 8.230 nan 0.000 0.457 51 E N 1.626 121.823 120.200 -0.005 0.000 2.246 51 E HA -0.210 4.141 4.350 0.002 0.000 0.173 51 E C -0.541 176.061 176.600 0.003 0.000 1.532 51 E CA 0.108 56.507 56.400 -0.001 0.000 0.672 51 E CB -1.218 28.479 29.700 -0.004 0.000 1.078 51 E HN 0.428 nan 8.360 nan 0.000 0.338 52 L N 0.940 122.166 121.223 0.006 0.000 2.371 52 L HA 0.258 4.599 4.340 0.002 0.000 0.272 52 L C 0.651 177.541 176.870 0.033 0.000 1.124 52 L CA -0.454 54.396 54.840 0.016 0.000 0.816 52 L CB 0.552 42.614 42.059 0.005 0.000 1.129 52 L HN 0.118 nan 8.230 nan 0.000 0.448 53 D N 2.190 122.631 120.400 0.069 0.000 2.393 53 D HA 0.049 4.690 4.640 0.002 0.000 0.232 53 D C 0.128 176.461 176.300 0.056 0.000 1.192 53 D CA -0.171 53.884 54.000 0.091 0.000 0.882 53 D CB 0.316 41.238 40.800 0.204 0.000 1.038 53 D HN 0.513 nan 8.370 nan 0.000 0.499 54 D N 3.351 123.769 120.400 0.030 0.000 2.829 54 D HA -0.159 4.482 4.640 0.002 0.000 0.219 54 D C -2.173 174.122 176.300 -0.008 0.000 1.239 54 D CA -0.075 53.931 54.000 0.010 0.000 0.685 54 D CB -0.222 40.584 40.800 0.010 0.000 0.950 54 D HN 0.287 nan 8.370 nan 0.000 0.398 55 P HA 0.093 nan 4.420 nan 0.000 0.264 55 P C 0.114 177.390 177.300 -0.039 0.000 1.193 55 P CA -0.116 62.970 63.100 -0.024 0.000 0.763 55 P CB 0.622 32.313 31.700 -0.016 0.000 0.810 56 I N 3.904 124.434 120.570 -0.067 0.000 2.321 56 I HA 0.238 4.409 4.170 0.002 0.000 0.291 56 I C -0.905 175.178 176.117 -0.057 0.000 0.998 56 I CA -0.870 60.370 61.300 -0.099 0.000 1.227 56 I CB 0.861 38.718 38.000 -0.237 0.000 1.368 56 I HN -0.055 nan 8.210 nan 0.000 0.466 57 V N 8.718 128.617 119.914 -0.025 0.000 2.350 57 V HA 0.355 4.476 4.120 0.002 0.000 0.276 57 V C -0.068 176.051 176.094 0.041 0.000 1.028 57 V CA -0.432 61.882 62.300 0.024 0.000 0.860 57 V CB 1.160 32.993 31.823 0.017 0.000 0.990 57 V HN 0.491 nan 8.190 nan 0.000 0.453 58 I N 4.894 125.534 120.570 0.117 0.000 2.377 58 I HA 0.512 4.683 4.170 0.002 0.000 0.293 58 I C -0.070 176.081 176.117 0.057 0.000 0.987 58 I CA 0.072 61.421 61.300 0.081 0.000 1.185 58 I CB 1.566 39.633 38.000 0.112 0.000 1.341 58 I HN 0.672 nan 8.210 nan 0.000 0.455 59 C N 4.456 123.759 119.300 0.005 0.000 2.634 59 C HA 0.722 5.183 4.460 0.002 0.000 0.313 59 C C 0.412 175.390 174.990 -0.020 0.000 1.198 59 C CA -0.434 58.585 59.018 0.002 0.000 1.605 59 C CB 1.555 29.299 27.740 0.007 0.000 2.196 59 C HN 0.845 nan 8.230 nan 0.000 0.486 60 S N 3.438 119.138 115.700 -0.001 0.000 2.576 60 S HA 0.308 4.779 4.470 0.002 0.000 0.276 60 S C -1.628 172.985 174.600 0.022 0.000 1.339 60 S CA -0.582 57.635 58.200 0.029 0.000 1.039 60 S CB 1.004 64.308 63.200 0.173 0.000 0.902 60 S HN 0.701 nan 8.310 nan 0.000 0.516 61 P HA 0.017 nan 4.420 nan 0.000 0.222 61 P C -0.005 177.293 177.300 -0.003 0.000 1.147 61 P CA 0.574 63.668 63.100 -0.010 0.000 0.790 61 P CB 0.128 31.810 31.700 -0.030 0.000 0.780 62 R N 0.070 120.589 120.500 0.032 0.000 2.698 62 R HA 0.005 4.346 4.340 0.002 0.000 0.266 62 R C 1.558 177.842 176.300 -0.027 0.000 1.026 62 R CA 0.135 56.243 56.100 0.013 0.000 1.102 62 R CB -0.046 30.314 30.300 0.099 0.000 0.978 62 R HN -0.027 nan 8.270 nan 0.000 0.436 63 R N 2.740 123.205 120.500 -0.057 0.000 2.092 63 R HA -0.112 4.230 4.340 0.002 0.000 0.231 63 R C 2.093 178.339 176.300 -0.089 0.000 1.119 63 R CA 1.845 57.905 56.100 -0.066 0.000 0.970 63 R CB -0.175 30.083 30.300 -0.071 0.000 0.864 63 R HN 0.694 nan 8.270 nan 0.000 0.440 64 R N -0.735 119.679 120.500 -0.143 0.000 2.152 64 R HA -0.065 4.277 4.340 0.002 0.000 0.232 64 R C 1.503 177.703 176.300 -0.167 0.000 1.117 64 R CA 1.807 57.780 56.100 -0.211 0.000 0.981 64 R CB -0.848 29.198 30.300 -0.423 0.000 0.870 64 R HN 0.323 nan 8.270 nan 0.000 0.451 65 T N -0.371 114.103 114.554 -0.134 0.000 2.937 65 T HA 0.116 4.467 4.350 0.002 0.000 0.260 65 T C 2.077 176.758 174.700 -0.031 0.000 1.051 65 T CA 0.338 62.399 62.100 -0.066 0.000 1.141 65 T CB -0.232 68.581 68.868 -0.091 0.000 0.879 65 T HN 0.107 nan 8.240 nan 0.000 0.459 66 L N 1.154 122.357 121.223 -0.034 0.000 2.046 66 L HA -0.080 4.261 4.340 0.002 0.000 0.208 66 L C 2.862 179.719 176.870 -0.022 0.000 1.077 66 L CA 1.536 56.363 54.840 -0.022 0.000 0.747 66 L CB -0.602 41.442 42.059 -0.024 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 D N -0.418 119.963 120.400 -0.032 0.000 2.104 67 D HA -0.166 4.475 4.640 0.002 0.000 0.194 67 D C 2.057 178.347 176.300 -0.016 0.000 0.994 67 D CA 1.828 55.811 54.000 -0.027 0.000 0.830 67 D CB 0.115 40.891 40.800 -0.039 0.000 0.959 67 D HN 0.256 nan 8.370 nan 0.000 0.452 68 T N 0.707 115.255 114.554 -0.011 0.000 2.684 68 T HA -0.156 4.195 4.350 0.002 0.000 0.267 68 T C 1.972 176.675 174.700 0.005 0.000 1.036 68 T CA 1.730 63.833 62.100 0.005 0.000 1.148 68 T CB -0.356 68.531 68.868 0.031 0.000 0.863 68 T HN 0.219 nan 8.240 nan 0.000 0.436 69 A N 1.589 124.411 122.820 0.004 0.000 1.883 69 A HA -0.176 4.145 4.320 0.002 0.000 0.217 69 A C 2.232 179.817 177.584 0.002 0.000 1.186 69 A CA 2.156 54.197 52.037 0.006 0.000 0.624 69 A CB -0.606 18.398 19.000 0.006 0.000 0.822 69 A HN 0.508 nan 8.150 nan 0.000 0.444 70 K N -0.358 120.040 120.400 -0.003 0.000 2.026 70 K HA -0.076 4.245 4.320 0.002 0.000 0.208 70 K C 1.895 178.493 176.600 -0.003 0.000 1.048 70 K CA 1.531 57.816 56.287 -0.004 0.000 0.929 70 K CB -0.338 32.158 32.500 -0.008 0.000 0.713 70 K HN 0.471 nan 8.250 nan 0.000 0.439 71 L N 0.413 121.634 121.223 -0.004 0.000 2.131 71 L HA -0.112 4.229 4.340 0.002 0.000 0.210 71 L C 2.359 179.229 176.870 0.001 0.000 1.092 71 L CA 0.990 55.828 54.840 -0.003 0.000 0.759 71 L CB -0.380 41.675 42.059 -0.006 0.000 0.903 71 L HN 0.275 nan 8.230 nan 0.000 0.435 72 A N -0.291 122.530 122.820 0.003 0.000 2.235 72 A HA 0.229 4.550 4.320 0.002 0.000 0.208 72 A C 1.723 179.310 177.584 0.006 0.000 1.172 72 A CA 0.739 52.780 52.037 0.007 0.000 0.786 72 A CB -0.557 18.449 19.000 0.010 0.000 0.804 72 A HN 0.521 nan 8.150 nan 0.000 0.479 73 G N -1.124 107.678 108.800 0.003 0.000 2.160 73 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 73 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 73 G C -0.040 174.862 174.900 0.003 0.000 1.022 73 G CA 0.431 45.532 45.100 0.003 0.000 0.741 73 G HN 0.469 nan 8.290 nan 0.000 0.508 74 L N 0.467 121.692 121.223 0.003 0.000 2.375 74 L HA 0.751 5.092 4.340 0.002 0.000 0.268 74 L C 0.941 177.812 176.870 0.002 0.000 1.058 74 L CA -0.379 54.463 54.840 0.003 0.000 0.803 74 L CB 1.837 43.900 42.059 0.007 0.000 1.212 74 L HN 0.318 nan 8.230 nan 0.000 0.451 75 T N -0.985 113.569 114.554 0.001 0.000 2.772 75 T HA 0.532 4.883 4.350 0.002 0.000 0.288 75 T C -0.340 174.359 174.700 -0.001 0.000 0.994 75 T CA -0.714 61.386 62.100 -0.001 0.000 0.951 75 T CB 1.137 70.004 68.868 -0.002 0.000 0.933 75 T HN 0.177 nan 8.240 nan 0.000 0.447 76 V N 4.790 124.704 119.914 -0.001 0.000 2.555 76 V HA 0.185 4.306 4.120 0.002 0.000 0.286 76 V C 1.039 177.130 176.094 -0.005 0.000 1.044 76 V CA -0.519 61.780 62.300 -0.001 0.000 1.026 76 V CB 0.570 32.393 31.823 -0.001 0.000 0.981 76 V HN 0.901 nan 8.190 nan 0.000 0.480 77 N N 2.600 121.294 118.700 -0.010 0.000 2.387 77 N HA 0.071 4.812 4.740 0.002 0.000 0.176 77 N C 0.189 175.691 175.510 -0.013 0.000 1.022 77 N CA 0.464 53.504 53.050 -0.016 0.000 0.883 77 N CB 0.668 39.133 38.487 -0.037 0.000 1.019 77 N HN 0.677 nan 8.380 nan 0.000 0.435 78 E N 0.811 121.004 120.200 -0.012 0.000 2.290 78 E HA 0.341 4.692 4.350 0.002 0.000 0.274 78 E C -1.105 175.487 176.600 -0.013 0.000 0.889 78 E CA -0.460 55.934 56.400 -0.010 0.000 0.760 78 E CB 3.095 32.791 29.700 -0.007 0.000 1.206 78 E HN -0.260 nan 8.360 nan 0.000 0.419 79 V N 1.996 121.900 119.914 -0.017 0.000 2.384 79 V HA 0.574 4.695 4.120 0.002 0.000 0.287 79 V C -0.006 176.066 176.094 -0.036 0.000 1.020 79 V CA -0.322 61.963 62.300 -0.025 0.000 0.850 79 V CB 1.660 33.471 31.823 -0.020 0.000 0.987 79 V HN 0.747 nan 8.190 nan 0.000 0.436 80 T N 2.558 117.078 114.554 -0.055 0.000 2.982 80 T HA 0.487 4.838 4.350 0.002 0.000 0.321 80 T C 1.037 175.674 174.700 -0.105 0.000 1.229 80 T CA 0.280 62.337 62.100 -0.072 0.000 1.044 80 T CB 1.743 70.567 68.868 -0.072 0.000 1.184 80 T HN 0.772 nan 8.240 nan 0.000 0.477 81 G N 2.427 111.162 108.800 -0.107 0.000 2.625 81 G HA2 -0.035 3.926 3.960 0.002 0.000 0.214 81 G HA3 -0.035 3.926 3.960 0.002 0.000 0.214 81 G C 1.330 176.093 174.900 -0.229 0.000 1.132 81 G CA 0.725 45.738 45.100 -0.145 0.000 0.782 81 G HN 0.663 nan 8.290 nan 0.000 0.538 82 L N 0.122 121.217 121.223 -0.213 0.000 2.127 82 L HA 0.067 4.408 4.340 0.002 0.000 0.211 82 L C 2.145 178.707 176.870 -0.514 0.000 1.089 82 L CA 1.442 56.120 54.840 -0.270 0.000 0.757 82 L CB -0.077 41.887 42.059 -0.158 0.000 0.899 82 L HN 0.216 nan 8.230 nan 0.000 0.434 83 L N -0.493 120.476 121.223 -0.423 0.000 2.628 83 L HA 0.318 4.659 4.340 0.002 0.000 0.229 83 L C 1.094 177.743 176.870 -0.368 0.000 1.137 83 L CA -0.165 54.412 54.840 -0.437 0.000 0.909 83 L CB -0.777 41.178 42.059 -0.173 0.000 1.137 83 L HN 0.204 nan 8.230 nan 0.000 0.470 84 A N 0.623 123.192 122.820 -0.418 0.000 2.466 84 A HA 0.114 4.435 4.320 0.002 0.000 0.238 84 A C 0.454 177.822 177.584 -0.360 0.000 1.074 84 A CA -0.138 51.733 52.037 -0.277 0.000 0.774 84 A CB 0.330 19.173 19.000 -0.261 0.000 1.015 84 A HN 0.268 nan 8.150 nan 0.000 0.498 85 E N 0.746 120.667 120.200 -0.465 0.000 2.410 85 E HA 0.042 4.393 4.350 0.002 0.000 0.255 85 E C -0.155 176.356 176.600 -0.149 0.000 1.194 85 E CA -0.450 55.791 56.400 -0.264 0.000 0.955 85 E CB 0.323 29.776 29.700 -0.412 0.000 0.988 85 E HN 0.567 nan 8.360 nan 0.000 0.461 86 W N 3.146 124.299 121.300 -0.245 0.000 2.295 86 W HA -0.006 4.655 4.660 0.001 0.000 0.335 86 W C -0.217 175.905 176.519 -0.660 0.000 1.351 86 W CA 0.074 57.191 57.345 -0.381 0.000 1.273 86 W CB 0.112 29.343 29.460 -0.382 0.000 1.214 86 W HN 0.483 nan 8.180 nan 0.000 0.563 87 D N 5.187 125.563 120.400 -0.039 0.000 2.342 87 D HA -0.068 4.573 4.640 0.002 0.000 0.260 87 D C 0.396 176.727 176.300 0.052 0.000 1.278 87 D CA 0.163 54.143 54.000 -0.034 0.000 0.910 87 D CB 0.036 40.830 40.800 -0.009 0.000 1.079 87 D HN 0.357 nan 8.370 nan 0.000 0.496 88 Y N 3.029 123.467 120.300 0.230 0.000 2.529 88 Y HA 0.122 4.673 4.550 0.002 0.000 0.290 88 Y C 2.209 178.142 175.900 0.055 0.000 1.177 88 Y CA 0.052 58.245 58.100 0.155 0.000 1.305 88 Y CB 0.057 38.625 38.460 0.179 0.000 1.047 88 Y HN 0.651 nan 8.280 nan 0.000 0.522 89 G N 0.669 109.564 108.800 0.158 0.000 2.698 89 G HA2 -0.453 3.508 3.960 0.002 0.000 0.337 89 G HA3 -0.453 3.508 3.960 0.002 0.000 0.337 89 G C 1.513 176.444 174.900 0.051 0.000 1.286 89 G CA 1.146 46.284 45.100 0.064 0.000 1.000 89 G HN 0.350 nan 8.290 nan 0.000 0.547 90 S N -0.351 115.318 115.700 -0.052 0.000 2.419 90 S HA -0.077 4.394 4.470 0.002 0.000 0.235 90 S C 1.852 176.526 174.600 0.123 0.000 1.019 90 S CA 1.943 60.131 58.200 -0.020 0.000 0.982 90 S CB -0.302 62.833 63.200 -0.109 0.000 0.789 90 S HN 0.511 nan 8.310 nan 0.000 0.490 91 Y N 1.004 121.271 120.300 -0.056 0.000 2.546 91 Y HA 0.160 4.711 4.550 0.002 0.000 0.287 91 Y C 1.045 176.880 175.900 -0.109 0.000 1.158 91 Y CA -0.541 57.453 58.100 -0.175 0.000 1.307 91 Y CB 0.024 38.270 38.460 -0.357 0.000 1.036 91 Y HN 0.187 nan 8.280 nan 0.000 0.532 92 E N 0.765 121.089 120.200 0.207 0.000 2.652 92 E HA 0.023 4.374 4.350 0.002 0.000 0.255 92 E C 1.134 177.818 176.600 0.140 0.000 0.952 92 E CA 1.396 57.940 56.400 0.241 0.000 0.947 92 E CB 0.096 29.961 29.700 0.274 0.000 0.912 92 E HN 0.527 nan 8.360 nan 0.000 0.489 93 G N 3.469 112.341 108.800 0.119 0.000 2.253 93 G HA2 -0.280 3.681 3.960 0.002 0.000 0.251 93 G HA3 -0.280 3.681 3.960 0.002 0.000 0.251 93 G C 0.174 174.893 174.900 -0.301 0.000 0.998 93 G CA 0.212 45.161 45.100 -0.252 0.000 0.621 93 G HN 0.485 nan 8.290 nan 0.000 0.524 94 L N 1.998 123.101 121.223 -0.200 0.000 2.375 94 L HA 0.571 4.912 4.340 0.002 0.000 0.271 94 L C 1.471 178.239 176.870 -0.170 0.000 1.107 94 L CA -0.077 54.612 54.840 -0.252 0.000 0.806 94 L CB 1.198 43.038 42.059 -0.366 0.000 1.146 94 L HN 0.413 nan 8.230 nan 0.000 0.447 95 T N -2.567 111.887 114.554 -0.167 0.000 2.881 95 T HA 0.167 4.518 4.350 0.002 0.000 0.278 95 T C 1.053 175.692 174.700 -0.101 0.000 0.982 95 T CA -0.586 61.482 62.100 -0.055 0.000 0.989 95 T CB 1.367 70.186 68.868 -0.082 0.000 1.058 95 T HN 0.594 nan 8.240 nan 0.000 0.529 96 T N 2.013 116.602 114.554 0.059 0.000 2.746 96 T HA 0.005 4.357 4.350 0.002 0.000 0.267 96 T C -0.925 173.739 174.700 -0.060 0.000 1.039 96 T CA 1.423 63.558 62.100 0.059 0.000 1.142 96 T CB -1.340 67.682 68.868 0.257 0.000 0.866 96 T HN 0.546 nan 8.240 nan 0.000 0.444 97 P HA -0.041 nan 4.420 nan 0.000 0.215 97 P C 1.716 178.938 177.300 -0.131 0.000 1.157 97 P CA 1.084 64.145 63.100 -0.066 0.000 0.863 97 P CB -0.060 31.610 31.700 -0.048 0.000 0.787 98 Q N -0.740 118.959 119.800 -0.169 0.000 2.096 98 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 98 Q C 2.134 177.944 176.000 -0.316 0.000 0.982 98 Q CA 1.321 56.996 55.803 -0.214 0.000 0.850 98 Q CB -0.638 27.965 28.738 -0.224 0.000 0.901 98 Q HN 0.281 nan 8.270 nan 0.000 0.422 99 I N -0.073 120.213 120.570 -0.473 0.000 2.394 99 I HA -0.233 3.938 4.170 0.002 0.000 0.251 99 I C 2.203 178.050 176.117 -0.449 0.000 1.136 99 I CA 0.704 61.549 61.300 -0.758 0.000 1.425 99 I CB -0.070 37.139 38.000 -1.317 0.000 1.079 99 I HN 0.056 nan 8.210 nan 0.000 0.425 100 R N 1.163 121.514 120.500 -0.249 0.000 2.148 100 R HA -0.120 4.221 4.340 0.002 0.000 0.227 100 R C 1.916 178.165 176.300 -0.087 0.000 1.103 100 R CA 1.005 57.044 56.100 -0.102 0.000 0.983 100 R CB -0.285 29.990 30.300 -0.041 0.000 0.874 100 R HN 0.411 nan 8.270 nan 0.000 0.451 101 E N -1.082 119.047 120.200 -0.118 0.000 2.265 101 E HA -0.094 4.258 4.350 0.002 0.000 0.196 101 E C 1.166 177.723 176.600 -0.070 0.000 0.996 101 E CA 1.234 57.583 56.400 -0.084 0.000 0.832 101 E CB 0.185 29.829 29.700 -0.093 0.000 0.756 101 E HN 0.226 nan 8.360 nan 0.000 0.491 102 S N 0.007 115.650 115.700 -0.096 0.000 2.599 102 S HA 0.056 4.527 4.470 0.002 0.000 0.236 102 S C 0.684 175.281 174.600 -0.005 0.000 1.077 102 S CA -0.138 58.030 58.200 -0.053 0.000 0.906 102 S CB 0.645 63.803 63.200 -0.071 0.000 0.804 102 S HN 0.053 nan 8.310 nan 0.000 0.497 103 E N 1.315 121.505 120.200 -0.016 0.000 3.037 103 E HA 0.281 4.632 4.350 0.002 0.000 0.220 103 E C -2.325 174.337 176.600 0.104 0.000 1.142 103 E CA -2.220 54.239 56.400 0.098 0.000 0.888 103 E CB 1.085 30.900 29.700 0.192 0.000 1.329 103 E HN 0.004 nan 8.360 nan 0.000 0.409 104 P HA -0.225 nan 4.420 nan 0.000 0.218 104 P C 0.501 177.854 177.300 0.089 0.000 1.150 104 P CA 1.337 64.476 63.100 0.064 0.000 0.841 104 P CB 0.172 31.903 31.700 0.052 0.000 0.784 105 D N -3.815 116.668 120.400 0.140 0.000 2.402 105 D HA -0.024 4.617 4.640 0.002 0.000 0.216 105 D C 0.050 176.353 176.300 0.006 0.000 1.128 105 D CA -0.618 53.458 54.000 0.126 0.000 0.833 105 D CB -0.828 40.082 40.800 0.183 0.000 0.971 105 D HN 0.162 nan 8.370 nan 0.000 0.503 106 W N 1.590 122.710 121.300 -0.301 0.000 2.257 106 W HA 0.314 4.975 4.660 0.002 0.000 0.337 106 W C -0.806 175.409 176.519 -0.506 0.000 1.321 106 W CA 0.293 57.178 57.345 -0.767 0.000 1.267 106 W CB 0.393 29.602 29.460 -0.419 0.000 1.187 106 W HN -0.099 nan 8.180 nan 0.000 0.565 107 L N 7.533 127.785 121.223 -1.618 0.000 2.493 107 L HA 0.119 4.460 4.340 0.002 0.000 0.265 107 L C 0.678 176.444 176.870 -1.839 0.000 0.954 107 L CA -0.785 53.260 54.840 -1.326 0.000 0.844 107 L CB 1.712 43.502 42.059 -0.448 0.000 1.302 107 L HN 0.432 nan 8.230 nan 0.000 0.405 108 V N 2.696 121.363 119.914 -2.078 0.000 2.469 108 V HA -0.236 3.885 4.120 0.002 0.000 0.251 108 V C 1.469 176.864 176.094 -1.167 0.000 1.064 108 V CA 1.982 63.312 62.300 -1.617 0.000 1.066 108 V CB -0.274 30.557 31.823 -1.653 0.000 0.667 108 V HN 0.851 nan 8.190 nan 0.000 0.461 109 W N 0.659 121.638 121.300 -0.534 0.000 2.392 109 W HA -0.127 4.535 4.660 0.003 0.000 0.279 109 W C 2.571 179.091 176.519 0.002 0.000 1.225 109 W CA 1.705 58.978 57.345 -0.121 0.000 1.233 109 W CB -0.710 28.689 29.460 -0.101 0.000 1.122 109 W HN 0.486 nan 8.180 nan 0.000 0.561 110 T N -6.152 108.467 114.554 0.109 0.000 2.978 110 T HA 0.109 4.460 4.350 0.002 0.000 0.248 110 T C 1.302 176.128 174.700 0.209 0.000 1.018 110 T CA 0.664 62.878 62.100 0.191 0.000 1.026 110 T CB -0.442 68.560 68.868 0.223 0.000 1.032 110 T HN 0.250 nan 8.240 nan 0.000 0.485 111 H N 1.380 120.377 119.070 -0.121 0.000 2.439 111 H HA 0.466 5.023 4.556 0.002 0.000 0.299 111 H C 1.663 177.058 175.328 0.112 0.000 1.033 111 H CA 0.071 56.129 56.048 0.017 0.000 1.348 111 H CB 0.323 30.147 29.762 0.104 0.000 1.449 111 H HN 0.617 nan 8.280 nan 0.000 0.544 112 G N 0.348 109.260 108.800 0.187 0.000 2.660 112 G HA2 -0.235 3.726 3.960 0.002 0.000 0.215 112 G HA3 -0.235 3.726 3.960 0.002 0.000 0.215 112 G C -0.838 174.239 174.900 0.294 0.000 1.345 112 G CA -0.369 44.888 45.100 0.263 0.000 0.877 112 G HN 0.463 nan 8.290 nan 0.000 0.549 113 C N 1.803 121.229 119.300 0.210 0.000 2.441 113 C HA 0.708 5.169 4.460 0.002 0.000 0.318 113 C C -1.941 172.967 174.990 -0.137 0.000 1.222 113 C CA -0.867 58.135 59.018 -0.026 0.000 1.474 113 C CB 1.784 29.553 27.740 0.048 0.000 2.125 113 C HN 0.766 nan 8.230 nan 0.000 0.479 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C 0.372 177.570 177.300 -0.169 0.000 1.226 114 P CA 1.129 64.084 63.100 -0.242 0.000 0.765 114 P CB 0.851 32.364 31.700 -0.311 0.000 0.835 115 A N 2.023 124.801 122.820 -0.070 0.000 3.028 115 A HA -0.061 4.260 4.320 0.002 0.000 0.248 115 A C 0.740 178.319 177.584 -0.008 0.000 1.316 115 A CA 1.107 53.123 52.037 -0.034 0.000 1.003 115 A CB -2.184 16.793 19.000 -0.038 0.000 1.148 115 A HN 0.774 nan 8.150 nan 0.000 0.828 116 G N -1.322 107.485 108.800 0.011 0.000 3.195 116 G HA2 0.584 4.546 3.960 0.002 0.000 0.217 116 G HA3 0.584 4.546 3.960 0.002 0.000 0.217 116 G C -0.580 174.373 174.900 0.087 0.000 1.166 116 G CA -0.032 45.103 45.100 0.058 0.000 0.812 116 G HN 0.436 nan 8.290 nan 0.000 0.617 117 E N 0.504 120.799 120.200 0.158 0.000 2.313 117 E HA 0.416 4.767 4.350 0.002 0.000 0.276 117 E C 0.141 176.912 176.600 0.284 0.000 1.031 117 E CA -0.217 56.246 56.400 0.105 0.000 0.857 117 E CB 1.413 31.021 29.700 -0.154 0.000 1.040 117 E HN 0.486 nan 8.360 nan 0.000 0.408 118 S N 0.981 116.764 115.700 0.138 0.000 2.693 118 S HA 0.160 4.631 4.470 0.002 0.000 0.276 118 S C 1.222 175.925 174.600 0.171 0.000 1.192 118 S CA -0.906 57.413 58.200 0.198 0.000 0.994 118 S CB 1.339 64.602 63.200 0.104 0.000 1.012 118 S HN 0.293 nan 8.310 nan 0.000 0.550 119 V N 1.593 121.668 119.914 0.268 0.000 2.287 119 V HA -0.203 3.918 4.120 0.002 0.000 0.248 119 V C 3.038 179.154 176.094 0.037 0.000 1.053 119 V CA 2.457 64.891 62.300 0.223 0.000 1.027 119 V CB -1.871 30.114 31.823 0.271 0.000 0.646 119 V HN 1.019 nan 8.190 nan 0.000 0.447 120 A N -0.807 122.042 122.820 0.048 0.000 1.892 120 A HA -0.343 3.978 4.320 0.002 0.000 0.218 120 A C 2.191 179.756 177.584 -0.031 0.000 1.188 120 A CA 2.322 54.368 52.037 0.016 0.000 0.631 120 A CB -0.563 18.451 19.000 0.024 0.000 0.822 120 A HN 0.651 nan 8.150 nan 0.000 0.447 121 Q N -0.780 118.983 119.800 -0.062 0.000 2.124 121 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 121 Q C 2.105 178.004 176.000 -0.169 0.000 0.977 121 Q CA 1.618 57.360 55.803 -0.102 0.000 0.850 121 Q CB -0.259 28.415 28.738 -0.106 0.000 0.901 121 Q HN 0.529 nan 8.270 nan 0.000 0.429 122 V N 1.694 121.417 119.914 -0.318 0.000 2.591 122 V HA -0.199 3.922 4.120 0.002 0.000 0.249 122 V C 2.102 178.114 176.094 -0.137 0.000 1.053 122 V CA 1.362 63.429 62.300 -0.387 0.000 1.068 122 V CB -0.667 30.532 31.823 -1.041 0.000 0.689 122 V HN 0.464 nan 8.190 nan 0.000 0.462 123 N N 0.977 119.623 118.700 -0.091 0.000 2.069 123 N HA -0.220 4.521 4.740 0.002 0.000 0.191 123 N C 1.445 176.967 175.510 0.020 0.000 1.031 123 N CA 2.112 55.164 53.050 0.003 0.000 0.852 123 N CB -0.114 38.389 38.487 0.027 0.000 1.018 123 N HN 0.481 nan 8.380 nan 0.000 0.423 124 D N 0.316 120.718 120.400 0.004 0.000 2.149 124 D HA -0.117 4.524 4.640 0.002 0.000 0.201 124 D C 2.047 178.373 176.300 0.044 0.000 0.972 124 D CA 0.589 54.600 54.000 0.019 0.000 0.835 124 D CB -0.252 40.549 40.800 0.002 0.000 0.966 124 D HN 0.345 nan 8.370 nan 0.000 0.476 125 R N 0.811 121.339 120.500 0.046 0.000 2.081 125 R HA -0.059 4.282 4.340 0.002 0.000 0.235 125 R C 2.198 178.657 176.300 0.264 0.000 1.131 125 R CA 1.337 57.503 56.100 0.108 0.000 0.960 125 R CB -0.116 30.214 30.300 0.050 0.000 0.856 125 R HN 0.092 nan 8.270 nan 0.000 0.436 126 A N 0.946 123.909 122.820 0.239 0.000 1.877 126 A HA -0.188 4.133 4.320 0.002 0.000 0.216 126 A C 1.653 179.307 177.584 0.117 0.000 1.186 126 A CA 1.884 53.986 52.037 0.107 0.000 0.620 126 A CB -0.533 18.453 19.000 -0.024 0.000 0.822 126 A HN 0.346 nan 8.150 nan 0.000 0.443 127 D N -0.100 120.358 120.400 0.096 0.000 2.117 127 D HA -0.078 4.563 4.640 0.002 0.000 0.197 127 D C 2.270 178.639 176.300 0.115 0.000 0.987 127 D CA 1.531 55.585 54.000 0.089 0.000 0.829 127 D CB -0.316 40.518 40.800 0.056 0.000 0.961 127 D HN 0.382 nan 8.370 nan 0.000 0.460 128 S N 0.654 116.423 115.700 0.115 0.000 2.382 128 S HA -0.140 4.331 4.470 0.002 0.000 0.228 128 S C 2.124 176.826 174.600 0.169 0.000 1.027 128 S CA 1.079 59.348 58.200 0.115 0.000 0.991 128 S CB -0.148 63.102 63.200 0.084 0.000 0.823 128 S HN 0.364 nan 8.310 nan 0.000 0.469 129 A N 1.098 124.050 122.820 0.220 0.000 1.902 129 A HA -0.046 4.276 4.320 0.002 0.000 0.217 129 A C 2.333 180.174 177.584 0.430 0.000 1.181 129 A CA 1.481 53.700 52.037 0.303 0.000 0.623 129 A CB -0.879 18.325 19.000 0.340 0.000 0.818 129 A HN 0.346 nan 8.150 nan 0.000 0.443 130 V N -0.152 119.961 119.914 0.332 0.000 2.343 130 V HA -0.240 3.881 4.120 0.002 0.000 0.247 130 V C 3.041 179.305 176.094 0.283 0.000 1.051 130 V CA 1.869 64.373 62.300 0.339 0.000 1.036 130 V CB -1.183 30.793 31.823 0.255 0.000 0.654 130 V HN 0.619 nan 8.190 nan 0.000 0.451 131 A N -0.139 122.803 122.820 0.205 0.000 1.902 131 A HA -0.202 4.119 4.320 0.002 0.000 0.217 131 A C 2.164 179.857 177.584 0.182 0.000 1.181 131 A CA 2.087 54.217 52.037 0.154 0.000 0.623 131 A CB -0.564 18.501 19.000 0.108 0.000 0.818 131 A HN 0.460 nan 8.150 nan 0.000 0.443 132 L N -0.144 121.220 121.223 0.235 0.000 2.017 132 L HA -0.091 4.250 4.340 0.002 0.000 0.208 132 L C 2.683 179.759 176.870 0.343 0.000 1.073 132 L CA 2.334 57.340 54.840 0.276 0.000 0.745 132 L CB -0.888 41.360 42.059 0.315 0.000 0.894 132 L HN 0.347 nan 8.230 nan 0.000 0.432 133 A N -0.311 122.732 122.820 0.371 0.000 1.865 133 A HA -0.220 4.101 4.320 0.002 0.000 0.217 133 A C 2.276 180.007 177.584 0.245 0.000 1.191 133 A CA 2.199 54.390 52.037 0.257 0.000 0.623 133 A CB -1.142 17.915 19.000 0.095 0.000 0.826 133 A HN 0.521 nan 8.150 nan 0.000 0.444 134 L N -0.812 120.575 121.223 0.273 0.000 2.189 134 L HA -0.235 4.106 4.340 0.002 0.000 0.214 134 L C 2.611 179.563 176.870 0.136 0.000 1.097 134 L CA 1.813 56.799 54.840 0.243 0.000 0.764 134 L CB -0.463 41.719 42.059 0.206 0.000 0.900 134 L HN 0.629 nan 8.230 nan 0.000 0.436 135 E N -0.511 119.739 120.200 0.082 0.000 2.152 135 E HA -0.201 4.150 4.350 0.002 0.000 0.192 135 E C 1.898 178.414 176.600 -0.140 0.000 0.983 135 E CA 1.045 57.413 56.400 -0.054 0.000 0.818 135 E CB 0.118 29.737 29.700 -0.136 0.000 0.758 135 E HN 0.596 nan 8.360 nan 0.000 0.467 136 H N -0.856 118.241 119.070 0.046 0.000 2.497 136 H HA 0.156 4.713 4.556 0.001 0.000 0.282 136 H C 1.593 176.887 175.328 -0.057 0.000 1.003 136 H CA 0.792 56.839 56.048 -0.002 0.000 1.307 136 H CB 0.211 29.978 29.762 0.007 0.000 1.437 136 H HN 0.117 nan 8.280 nan 0.000 0.544 137 M N -0.180 119.478 119.600 0.097 0.000 2.632 137 M HA -0.109 4.372 4.480 0.002 0.000 0.256 137 M C 2.061 178.373 176.300 0.020 0.000 1.080 137 M CA 0.599 55.927 55.300 0.048 0.000 1.084 137 M CB 0.098 32.820 32.600 0.202 0.000 1.439 137 M HN 0.150 nan 8.290 nan 0.000 0.509 138 S N -0.098 115.608 115.700 0.010 0.000 2.447 138 S HA -0.074 4.397 4.470 0.002 0.000 0.233 138 S C 1.723 176.314 174.600 -0.015 0.000 1.006 138 S CA 1.526 59.736 58.200 0.017 0.000 0.957 138 S CB 0.058 63.256 63.200 -0.003 0.000 0.773 138 S HN 0.632 nan 8.310 nan 0.000 0.507 139 S N -0.374 115.240 115.700 -0.145 0.000 2.684 139 S HA 0.347 4.818 4.470 0.002 0.000 0.268 139 S C 0.224 174.545 174.600 -0.464 0.000 1.075 139 S CA -0.814 57.283 58.200 -0.171 0.000 1.184 139 S CB 0.283 63.447 63.200 -0.060 0.000 1.129 139 S HN 0.625 nan 8.310 nan 0.000 0.630 140 R N 0.004 120.069 120.500 -0.725 0.000 2.766 140 R HA 0.586 4.927 4.340 0.002 0.000 0.270 140 R C -2.179 173.835 176.300 -0.478 0.000 1.035 140 R CA -0.801 54.919 56.100 -0.634 0.000 0.911 140 R CB 0.076 30.265 30.300 -0.185 0.000 1.243 140 R HN -0.088 nan 8.270 nan 0.000 0.460 141 D N 0.573 120.915 120.400 -0.096 0.000 2.313 141 D HA 0.388 5.029 4.640 0.002 0.000 0.247 141 D C -0.504 175.764 176.300 -0.054 0.000 1.094 141 D CA -0.219 53.792 54.000 0.019 0.000 0.925 141 D CB 1.924 42.766 40.800 0.070 0.000 1.188 141 D HN 0.220 nan 8.370 nan 0.000 0.430 142 V N 2.178 122.035 119.914 -0.094 0.000 2.555 142 V HA 0.374 4.495 4.120 0.002 0.000 0.302 142 V C -0.520 175.447 176.094 -0.212 0.000 1.038 142 V CA -0.856 61.353 62.300 -0.153 0.000 0.887 142 V CB 1.930 33.628 31.823 -0.209 0.000 0.991 142 V HN 0.285 nan 8.190 nan 0.000 0.434 143 L N 5.376 126.530 121.223 -0.115 0.000 2.372 143 L HA 0.693 5.034 4.340 0.002 0.000 0.274 143 L C -1.420 175.544 176.870 0.156 0.000 0.988 143 L CA -0.016 54.791 54.840 -0.056 0.000 0.833 143 L CB 1.262 43.313 42.059 -0.013 0.000 1.236 143 L HN 0.384 nan 8.230 nan 0.000 0.410 144 F N 5.027 124.968 119.950 -0.015 0.000 2.415 144 F HA 0.507 5.036 4.527 0.003 0.000 0.348 144 F C 0.121 175.933 175.800 0.021 0.000 1.119 144 F CA -1.053 56.960 58.000 0.022 0.000 1.069 144 F CB 1.809 40.842 39.000 0.055 0.000 1.124 144 F HN 0.098 nan 8.300 nan 0.000 0.472 145 V N 3.501 123.533 119.914 0.196 0.000 2.311 145 V HA 0.523 4.644 4.120 0.002 0.000 0.275 145 V C 0.056 176.191 176.094 0.068 0.000 1.022 145 V CA -0.042 62.316 62.300 0.097 0.000 0.830 145 V CB 0.860 32.715 31.823 0.053 0.000 1.012 145 V HN 0.898 nan 8.190 nan 0.000 0.452 146 S N 3.437 119.177 115.700 0.066 0.000 3.642 146 S HA 0.653 5.124 4.470 0.002 0.000 0.312 146 S C -0.897 173.632 174.600 -0.118 0.000 1.117 146 S CA -0.420 57.818 58.200 0.062 0.000 1.104 146 S CB 1.180 64.567 63.200 0.311 0.000 1.397 146 S HN 0.770 nan 8.310 nan 0.000 0.756 147 H N -0.923 118.303 119.070 0.260 0.000 2.754 147 H HA 0.562 5.119 4.556 0.002 0.000 0.352 147 H C 1.311 176.756 175.328 0.195 0.000 1.213 147 H CA -0.033 56.142 56.048 0.212 0.000 1.244 147 H CB 0.602 30.537 29.762 0.288 0.000 1.843 147 H HN 0.674 nan 8.280 nan 0.000 0.587 148 G N -0.590 108.355 108.800 0.242 0.000 2.587 148 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 148 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 148 G C 1.010 176.157 174.900 0.411 0.000 1.240 148 G CA 1.165 46.386 45.100 0.202 0.000 0.794 148 G HN 0.766 nan 8.290 nan 0.000 0.580 149 H N -1.421 117.932 119.070 0.472 0.000 2.326 149 H HA -0.009 4.548 4.556 0.002 0.000 0.301 149 H C 2.298 177.988 175.328 0.604 0.000 1.081 149 H CA 1.004 57.396 56.048 0.572 0.000 1.334 149 H CB -0.107 29.906 29.762 0.419 0.000 1.385 149 H HN 0.322 nan 8.280 nan 0.000 0.504 150 F N 1.510 121.757 119.950 0.495 0.000 2.134 150 F HA -0.216 4.312 4.527 0.002 0.000 0.299 150 F C 2.443 178.436 175.800 0.321 0.000 1.097 150 F CA 1.179 59.382 58.000 0.339 0.000 1.264 150 F CB -0.338 38.792 39.000 0.217 0.000 1.001 150 F HN -0.055 nan 8.300 nan 0.000 0.479 151 S N 0.395 116.252 115.700 0.262 0.000 2.370 151 S HA -0.208 4.263 4.470 0.002 0.000 0.226 151 S C 2.025 176.671 174.600 0.077 0.000 1.033 151 S CA 1.407 59.684 58.200 0.127 0.000 1.011 151 S CB -0.350 62.954 63.200 0.174 0.000 0.852 151 S HN 0.395 nan 8.310 nan 0.000 0.457 152 R N 1.006 121.647 120.500 0.236 0.000 2.120 152 R HA 0.001 4.342 4.340 0.002 0.000 0.234 152 R C 2.559 178.960 176.300 0.167 0.000 1.123 152 R CA 1.138 57.371 56.100 0.221 0.000 0.975 152 R CB -0.466 30.086 30.300 0.419 0.000 0.866 152 R HN 0.412 nan 8.270 nan 0.000 0.446 153 A N 0.800 123.780 122.820 0.267 0.000 1.877 153 A HA -0.114 4.207 4.320 0.002 0.000 0.216 153 A C 2.367 179.912 177.584 -0.065 0.000 1.186 153 A CA 1.366 53.510 52.037 0.178 0.000 0.620 153 A CB -0.574 18.473 19.000 0.078 0.000 0.822 153 A HN 0.101 nan 8.150 nan 0.000 0.443 154 V N 0.333 120.093 119.914 -0.256 0.000 2.287 154 V HA -0.291 3.830 4.120 0.002 0.000 0.248 154 V C 2.442 178.520 176.094 -0.026 0.000 1.053 154 V CA 2.119 64.328 62.300 -0.152 0.000 1.027 154 V CB -0.730 31.023 31.823 -0.117 0.000 0.646 154 V HN 0.570 nan 8.190 nan 0.000 0.447 155 I N -0.048 120.470 120.570 -0.087 0.000 2.179 155 I HA -0.252 3.919 4.170 0.002 0.000 0.242 155 I C 2.560 178.578 176.117 -0.166 0.000 1.088 155 I CA 1.967 63.169 61.300 -0.163 0.000 1.357 155 I CB -0.746 37.060 38.000 -0.323 0.000 1.051 155 I HN 0.314 nan 8.210 nan 0.000 0.409 156 T N 0.538 115.002 114.554 -0.151 0.000 2.759 156 T HA -0.148 4.203 4.350 0.002 0.000 0.269 156 T C 2.000 176.707 174.700 0.013 0.000 1.042 156 T CA 1.133 63.205 62.100 -0.047 0.000 1.140 156 T CB -0.150 68.761 68.868 0.072 0.000 0.864 156 T HN 0.203 nan 8.240 nan 0.000 0.455 157 R N 0.070 120.589 120.500 0.032 0.000 2.119 157 R HA 0.054 4.395 4.340 0.002 0.000 0.222 157 R C 2.127 178.444 176.300 0.028 0.000 1.088 157 R CA 0.470 56.592 56.100 0.036 0.000 0.984 157 R CB -0.862 29.466 30.300 0.046 0.000 0.884 157 R HN 0.585 nan 8.270 nan 0.000 0.447 158 W N 2.315 123.546 121.300 -0.116 0.000 2.338 158 W HA -0.165 4.495 4.660 0.000 0.000 0.304 158 W C 1.228 177.651 176.519 -0.160 0.000 1.212 158 W CA 2.074 59.330 57.345 -0.148 0.000 1.264 158 W CB 0.171 29.513 29.460 -0.197 0.000 1.142 158 W HN -0.064 nan 8.180 nan 0.000 0.512 159 V N 0.180 120.080 119.914 -0.024 0.000 3.620 159 V HA 0.105 4.226 4.120 0.002 0.000 0.286 159 V C 0.700 176.742 176.094 -0.087 0.000 1.288 159 V CA 0.871 63.120 62.300 -0.085 0.000 1.178 159 V CB -0.929 30.883 31.823 -0.019 0.000 0.986 159 V HN 0.342 nan 8.190 nan 0.000 0.431 160 Q N -0.353 119.388 119.800 -0.099 0.000 2.451 160 Q HA -0.188 4.153 4.340 0.002 0.000 0.305 160 Q C -0.335 175.656 176.000 -0.016 0.000 1.345 160 Q CA 0.710 56.473 55.803 -0.066 0.000 0.854 160 Q CB -1.823 26.856 28.738 -0.098 0.000 1.162 160 Q HN 0.710 nan 8.270 nan 0.000 0.440 161 L N -0.540 120.693 121.223 0.016 0.000 2.313 161 L HA 0.639 4.980 4.340 0.002 0.000 0.268 161 L C -2.016 174.885 176.870 0.052 0.000 1.010 161 L CA -2.584 52.281 54.840 0.042 0.000 0.814 161 L CB 1.126 43.235 42.059 0.083 0.000 1.304 161 L HN -0.143 nan 8.230 nan 0.000 0.441 162 P HA 0.041 nan 4.420 nan 0.000 0.271 162 P C 0.702 178.063 177.300 0.101 0.000 1.218 162 P CA -0.241 62.900 63.100 0.068 0.000 0.780 162 P CB 0.693 32.428 31.700 0.058 0.000 0.901 163 L N 2.058 123.367 121.223 0.143 0.000 2.261 163 L HA -0.243 4.098 4.340 0.002 0.000 0.216 163 L C 1.971 179.021 176.870 0.300 0.000 1.114 163 L CA 1.643 56.628 54.840 0.240 0.000 0.777 163 L CB -0.653 41.578 42.059 0.285 0.000 0.910 163 L HN 0.450 nan 8.230 nan 0.000 0.440 164 A N -0.418 122.532 122.820 0.217 0.000 2.032 164 A HA -0.208 4.113 4.320 0.002 0.000 0.221 164 A C 1.842 179.439 177.584 0.021 0.000 1.165 164 A CA 1.438 53.590 52.037 0.192 0.000 0.645 164 A CB -0.294 18.777 19.000 0.119 0.000 0.807 164 A HN 0.446 nan 8.150 nan 0.000 0.453 165 E N -0.242 119.932 120.200 -0.043 0.000 2.511 165 E HA -0.030 4.321 4.350 0.002 0.000 0.196 165 E C 1.865 178.225 176.600 -0.400 0.000 1.066 165 E CA 0.646 56.939 56.400 -0.178 0.000 0.871 165 E CB -0.694 28.983 29.700 -0.038 0.000 0.863 165 E HN 0.606 nan 8.360 nan 0.000 0.520 166 G N 1.686 110.077 108.800 -0.680 0.000 2.501 166 G HA2 -0.272 3.690 3.960 0.002 0.000 0.220 166 G HA3 -0.272 3.690 3.960 0.002 0.000 0.220 166 G C 1.692 175.565 174.900 -1.712 0.000 1.114 166 G CA 1.142 45.375 45.100 -1.444 0.000 0.757 166 G HN 0.409 nan 8.290 nan 0.000 0.559 167 S N 0.319 115.106 115.700 -1.522 0.000 2.481 167 S HA 0.037 4.508 4.470 0.002 0.000 0.231 167 S C 1.979 176.285 174.600 -0.490 0.000 0.996 167 S CA 0.286 57.996 58.200 -0.817 0.000 0.942 167 S CB -0.040 62.916 63.200 -0.407 0.000 0.768 167 S HN 0.253 nan 8.310 nan 0.000 0.520 168 R N 0.550 120.647 120.500 -0.671 0.000 2.310 168 R HA 0.356 4.697 4.340 0.002 0.000 0.202 168 R C -0.866 174.881 176.300 -0.922 0.000 0.933 168 R CA 0.008 55.638 56.100 -0.784 0.000 1.054 168 R CB -0.675 29.040 30.300 -0.976 0.000 0.985 168 R HN 0.515 nan 8.270 nan 0.000 0.489 169 F N -0.126 119.722 119.950 -0.169 0.000 2.518 169 F HA 0.544 5.072 4.527 0.001 0.000 0.323 169 F C 0.430 176.214 175.800 -0.027 0.000 1.129 169 F CA -1.307 56.638 58.000 -0.091 0.000 0.920 169 F CB 1.327 40.268 39.000 -0.099 0.000 1.160 169 F HN -0.174 nan 8.300 nan 0.000 0.440 170 A N 3.132 126.050 122.820 0.164 0.000 2.287 170 A HA 0.781 5.102 4.320 0.002 0.000 0.273 170 A C -0.456 177.215 177.584 0.146 0.000 1.091 170 A CA -0.388 51.731 52.037 0.136 0.000 0.817 170 A CB 0.864 19.916 19.000 0.088 0.000 1.069 170 A HN 0.828 nan 8.150 nan 0.000 0.492 171 M N 1.808 121.488 119.600 0.134 0.000 2.663 171 M HA 0.265 4.746 4.480 0.002 0.000 0.252 171 M C -2.758 173.591 176.300 0.081 0.000 1.173 171 M CA -1.018 54.348 55.300 0.110 0.000 0.838 171 M CB 1.519 34.209 32.600 0.149 0.000 2.811 171 M HN 0.498 nan 8.290 nan 0.000 0.382 172 P HA 0.315 nan 4.420 nan 0.000 0.274 172 P C -0.521 176.804 177.300 0.041 0.000 1.256 172 P CA -0.101 63.035 63.100 0.059 0.000 0.795 172 P CB 0.243 31.987 31.700 0.073 0.000 1.038 173 T N -3.303 111.269 114.554 0.030 0.000 2.902 173 T HA 0.325 4.676 4.350 0.002 0.000 0.301 173 T C 0.918 175.638 174.700 0.034 0.000 1.012 173 T CA 0.214 62.301 62.100 -0.021 0.000 1.151 173 T CB -0.584 68.277 68.868 -0.012 0.000 0.946 173 T HN 0.720 nan 8.240 nan 0.000 0.542 174 A N 1.927 124.741 122.820 -0.010 0.000 2.860 174 A HA -0.092 4.229 4.320 0.002 0.000 0.267 174 A C 0.847 178.515 177.584 0.140 0.000 1.421 174 A CA 0.745 52.805 52.037 0.039 0.000 0.831 174 A CB -2.616 16.340 19.000 -0.074 0.000 1.041 174 A HN 2.163 nan 8.150 nan 0.000 0.623 175 S N -0.988 114.767 115.700 0.091 0.000 2.651 175 S HA 0.857 5.328 4.470 0.002 0.000 0.291 175 S C -0.167 174.453 174.600 0.033 0.000 1.141 175 S CA -0.558 57.686 58.200 0.072 0.000 1.027 175 S CB 1.945 65.179 63.200 0.057 0.000 1.043 175 S HN 0.757 nan 8.310 nan 0.000 0.530 176 I N 1.243 121.822 120.570 0.015 0.000 2.474 176 I HA 0.607 4.778 4.170 0.002 0.000 0.294 176 I C 0.509 176.608 176.117 -0.030 0.000 1.005 176 I CA -0.727 60.568 61.300 -0.009 0.000 1.113 176 I CB 2.096 40.088 38.000 -0.014 0.000 1.289 176 I HN 0.894 nan 8.210 nan 0.000 0.436 177 G N 6.415 115.182 108.800 -0.056 0.000 2.482 177 G HA2 0.814 4.775 3.960 0.002 0.000 0.317 177 G HA3 0.814 4.775 3.960 0.002 0.000 0.317 177 G C -1.047 173.765 174.900 -0.147 0.000 1.241 177 G CA -0.457 44.587 45.100 -0.093 0.000 0.967 177 G HN 0.467 nan 8.290 nan 0.000 0.482 178 I N 0.679 121.145 120.570 -0.174 0.000 2.466 178 I HA 0.287 4.458 4.170 0.002 0.000 0.289 178 I C -0.557 175.374 176.117 -0.310 0.000 1.026 178 I CA -0.622 60.543 61.300 -0.225 0.000 1.078 178 I CB 2.193 40.102 38.000 -0.151 0.000 1.249 178 I HN 0.285 nan 8.210 nan 0.000 0.429 179 C N 4.641 123.633 119.300 -0.513 0.000 2.355 179 C HA 0.930 5.391 4.460 0.002 0.000 0.332 179 C C 0.905 175.540 174.990 -0.592 0.000 1.255 179 C CA -0.146 58.403 59.018 -0.782 0.000 1.792 179 C CB 0.546 27.235 27.740 -1.752 0.000 2.300 179 C HN 1.037 nan 8.230 nan 0.000 0.515 180 G N 1.012 109.685 108.800 -0.212 0.000 2.933 180 G HA2 0.808 4.769 3.960 0.002 0.000 0.203 180 G HA3 0.808 4.769 3.960 0.002 0.000 0.203 180 G C -1.645 173.304 174.900 0.081 0.000 1.170 180 G CA -0.235 44.910 45.100 0.075 0.000 0.880 180 G HN 0.445 nan 8.290 nan 0.000 0.573 181 F N -0.387 119.664 119.950 0.169 0.000 2.626 181 F HA 0.713 5.241 4.527 0.001 0.000 0.311 181 F C -0.265 175.554 175.800 0.031 0.000 1.088 181 F CA -0.824 57.245 58.000 0.117 0.000 0.949 181 F CB 2.782 41.831 39.000 0.081 0.000 1.322 181 F HN 0.338 nan 8.300 nan 0.000 0.461 182 E N 0.482 120.810 120.200 0.214 0.000 2.281 182 E HA 0.284 4.635 4.350 0.002 0.000 0.266 182 E C -1.358 175.310 176.600 0.115 0.000 0.893 182 E CA -0.716 55.727 56.400 0.071 0.000 0.798 182 E CB 0.735 30.496 29.700 0.100 0.000 1.245 182 E HN 0.787 nan 8.360 nan 0.000 0.410 183 H N 2.183 121.304 119.070 0.084 0.000 2.527 183 H HA -0.253 4.302 4.556 -0.001 0.000 0.321 183 H C 0.982 176.349 175.328 0.065 0.000 1.092 183 H CA 1.418 57.499 56.048 0.055 0.000 1.118 183 H CB -1.213 28.572 29.762 0.038 0.000 1.536 183 H HN 0.989 nan 8.280 nan 0.000 0.407 184 G N -1.811 107.076 108.800 0.146 0.000 2.179 184 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 184 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 184 G C 0.230 175.254 174.900 0.207 0.000 0.977 184 G CA 0.165 45.349 45.100 0.140 0.000 0.641 184 G HN 0.585 nan 8.290 nan 0.000 0.533 185 V N 0.912 120.954 119.914 0.213 0.000 2.435 185 V HA 0.529 4.650 4.120 0.002 0.000 0.290 185 V C 0.998 177.118 176.094 0.043 0.000 1.030 185 V CA -0.954 61.418 62.300 0.120 0.000 0.881 185 V CB 1.607 33.472 31.823 0.071 0.000 0.983 185 V HN 0.365 nan 8.190 nan 0.000 0.445 186 R N 3.432 123.800 120.500 -0.220 0.000 2.449 186 R HA 0.286 4.627 4.340 0.002 0.000 0.296 186 R C -0.084 176.084 176.300 -0.220 0.000 1.047 186 R CA 0.286 55.998 56.100 -0.645 0.000 1.018 186 R CB 0.371 29.964 30.300 -1.179 0.000 0.962 186 R HN 0.817 nan 8.270 nan 0.000 0.428 187 Q N 3.353 123.184 119.800 0.050 0.000 2.416 187 Q HA 0.312 4.653 4.340 0.002 0.000 0.281 187 Q C -1.549 174.524 176.000 0.123 0.000 1.067 187 Q CA -0.823 55.039 55.803 0.099 0.000 0.809 187 Q CB 1.567 30.342 28.738 0.060 0.000 1.418 187 Q HN 0.495 nan 8.270 nan 0.000 0.411 188 L N 3.059 124.300 121.223 0.030 0.000 2.278 188 L HA 0.462 4.803 4.340 0.002 0.000 0.287 188 L C 0.180 177.018 176.870 -0.053 0.000 1.072 188 L CA 0.303 55.098 54.840 -0.074 0.000 0.819 188 L CB 1.063 43.045 42.059 -0.129 0.000 1.176 188 L HN 1.027 nan 8.230 nan 0.000 0.435 189 A N 5.078 127.848 122.820 -0.083 0.000 1.924 189 A HA 0.261 4.583 4.320 0.002 0.000 0.211 189 A C 0.438 177.993 177.584 -0.049 0.000 1.198 189 A CA 0.402 52.408 52.037 -0.051 0.000 0.657 189 A CB 0.415 19.383 19.000 -0.055 0.000 0.852 189 A HN 0.451 nan 8.150 nan 0.000 0.454 190 V N -0.144 119.726 119.914 -0.074 0.000 2.789 190 V HA 0.657 4.778 4.120 0.002 0.000 0.311 190 V C -1.192 174.865 176.094 -0.061 0.000 1.073 190 V CA -0.554 61.712 62.300 -0.056 0.000 0.921 190 V CB 1.697 33.486 31.823 -0.056 0.000 1.009 190 V HN 0.413 nan 8.190 nan 0.000 0.426 191 L N 2.454 123.659 121.223 -0.031 0.000 2.466 191 L HA 0.856 5.197 4.340 0.002 0.000 0.258 191 L C 0.580 177.450 176.870 0.001 0.000 0.973 191 L CA 0.986 55.817 54.840 -0.015 0.000 0.826 191 L CB 2.117 44.185 42.059 0.015 0.000 1.372 191 L HN 1.011 nan 8.230 nan 0.000 0.409 192 G N 3.374 112.179 108.800 0.009 0.000 2.225 192 G HA2 -0.265 3.696 3.960 0.002 0.000 0.267 192 G HA3 -0.265 3.696 3.960 0.002 0.000 0.267 192 G C 0.104 174.997 174.900 -0.012 0.000 1.024 192 G CA 0.596 45.702 45.100 0.009 0.000 0.784 192 G HN 0.696 nan 8.290 nan 0.000 0.507 193 L N 0.872 122.086 121.223 -0.016 0.000 2.410 193 L HA 0.478 4.819 4.340 0.002 0.000 0.273 193 L C 0.118 176.970 176.870 -0.029 0.000 1.144 193 L CA 0.489 55.314 54.840 -0.026 0.000 0.863 193 L CB 0.823 42.869 42.059 -0.023 0.000 1.140 193 L HN 0.162 nan 8.230 nan 0.000 0.463 194 T N 3.215 117.727 114.554 -0.069 0.000 2.886 194 T HA 0.380 4.731 4.350 0.002 0.000 0.292 194 T C 0.604 175.232 174.700 -0.120 0.000 1.012 194 T CA -0.244 61.772 62.100 -0.139 0.000 0.982 194 T CB 1.718 70.374 68.868 -0.354 0.000 1.018 194 T HN 0.743 nan 8.240 nan 0.000 0.451 195 G N 1.877 110.667 108.800 -0.018 0.000 3.233 195 G HA2 0.168 4.129 3.960 0.002 0.000 0.234 195 G HA3 0.168 4.129 3.960 0.002 0.000 0.234 195 G C 0.454 175.393 174.900 0.064 0.000 1.137 195 G CA -0.195 44.921 45.100 0.027 0.000 0.763 195 G HN 0.811 nan 8.290 nan 0.000 0.549 196 H N 0.000 119.073 119.070 0.005 0.000 2.539 196 H HA 0.000 4.557 4.556 0.002 0.000 0.296 196 H CA 0.000 56.052 56.048 0.007 0.000 1.023 196 H CB 0.000 29.767 29.762 0.009 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496