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 1e9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAVALPRVS GGHDEHGHLE EFRTDPIGLM QRVRDECGDV GTFQLAGKQV DATA SEQUENCE VLLSGSHANE FFFRAGDDDL DQAKAYPFMT PIFGEGVVFD ASPERRKEML DATA SEQUENCE HNAALRGEQM KGHAATIEDQ VRRMIADWGE AGEIDLLDFF AELTIYTSSA DATA SEQUENCE CLIGKKFRDQ LDGRFAKLYH ELERGTDPLA YVDPYLPIES FRRRDEARNG DATA SEQUENCE LVALVADIMN GRIANPPTDK SDRDMLDVLI AVKAETGTPR FSADEITGMF DATA SEQUENCE ISMMFAGHHT SSGTASWTLI ELMRHRDAYA AVIDELDELY GDGRSVSFHA DATA SEQUENCE LRQIPQLENV LKETLRLHPP LIILMRVAKG EFEVQGHRIH EGDLVAASPA DATA SEQUENCE ISNRIPEDFP DPHDFVPARY EQPRQEDLLN RWTWIPFGAG RHRCVGAAFA DATA SEQUENCE IMQIKAIFSV LLREYEFEMA QPPESYRNDH SKMVVQLAQP ACVRYRRRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 0.190 115.886 115.700 -0.006 0.000 3.081 2 S HA 0.995 5.464 4.470 -0.001 0.000 0.316 2 S C 0.178 174.775 174.600 -0.005 0.000 1.089 2 S CA 0.089 58.281 58.200 -0.014 0.000 0.897 2 S CB 1.045 64.234 63.200 -0.018 0.000 1.358 2 S HN 2.698 nan 8.310 nan 0.000 0.678 3 A N 0.684 123.496 122.820 -0.013 0.000 2.312 3 A HA 0.715 5.035 4.320 -0.001 0.000 0.326 3 A C -0.134 177.482 177.584 0.053 0.000 1.172 3 A CA -0.744 51.310 52.037 0.027 0.000 0.821 3 A CB 0.581 19.582 19.000 0.001 0.000 1.166 3 A HN 0.827 nan 8.150 nan 0.000 0.493 4 V N 1.643 121.603 119.914 0.078 0.000 2.694 4 V HA 0.271 4.390 4.120 -0.001 0.000 0.306 4 V C 1.157 177.308 176.094 0.096 0.000 1.054 4 V CA 0.555 62.899 62.300 0.074 0.000 1.161 4 V CB 0.561 32.425 31.823 0.068 0.000 0.916 4 V HN 1.091 nan 8.190 nan 0.000 0.490 5 A N 6.335 129.201 122.820 0.076 0.000 2.388 5 A HA 0.570 4.890 4.320 -0.001 0.000 0.257 5 A C -0.210 177.425 177.584 0.084 0.000 1.095 5 A CA -0.485 51.597 52.037 0.075 0.000 0.791 5 A CB 0.201 19.234 19.000 0.054 0.000 1.029 5 A HN 0.664 nan 8.150 nan 0.000 0.489 6 L N 2.365 123.629 121.223 0.070 0.000 2.439 6 L HA 0.367 4.707 4.340 -0.001 0.000 0.259 6 L C -1.742 175.119 176.870 -0.016 0.000 1.129 6 L CA -1.326 53.532 54.840 0.030 0.000 0.803 6 L CB 0.170 42.222 42.059 -0.012 0.000 1.161 6 L HN 0.534 nan 8.230 nan 0.000 0.462 7 P HA 0.123 nan 4.420 nan 0.000 0.265 7 P C -0.746 176.530 177.300 -0.040 0.000 1.193 7 P CA -0.269 62.792 63.100 -0.064 0.000 0.765 7 P CB 0.757 32.382 31.700 -0.126 0.000 0.823 8 R N 3.015 123.518 120.500 0.006 0.000 2.494 8 R HA 0.445 4.784 4.340 -0.001 0.000 0.305 8 R C -1.190 175.135 176.300 0.041 0.000 0.959 8 R CA -1.143 54.978 56.100 0.034 0.000 0.864 8 R CB 0.890 31.235 30.300 0.074 0.000 1.159 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 V N 4.386 124.308 119.914 0.012 0.000 2.924 9 V HA 0.284 4.404 4.120 -0.001 0.000 0.305 9 V C 0.027 176.169 176.094 0.079 0.000 1.073 9 V CA 0.383 62.679 62.300 -0.007 0.000 1.098 9 V CB 1.172 32.930 31.823 -0.107 0.000 1.000 9 V HN 1.106 nan 8.190 nan 0.000 0.484 10 S N 4.941 120.690 115.700 0.082 0.000 2.587 10 S HA 0.583 5.053 4.470 -0.001 0.000 0.260 10 S C 0.692 175.393 174.600 0.168 0.000 1.353 10 S CA 0.102 58.378 58.200 0.127 0.000 0.995 10 S CB 0.621 63.879 63.200 0.097 0.000 0.912 10 S HN 2.553 nan 8.310 nan 0.000 0.568 11 G N 0.572 109.430 108.800 0.097 0.000 2.525 11 G HA2 0.300 4.259 3.960 -0.001 0.000 0.248 11 G HA3 0.300 4.259 3.960 -0.001 0.000 0.248 11 G C 0.741 175.275 174.900 -0.610 0.000 1.238 11 G CA 0.374 45.433 45.100 -0.068 0.000 0.926 11 G HN 2.545 nan 8.290 nan 0.000 0.574 12 G N -1.742 106.743 108.800 -0.525 0.000 2.246 12 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.273 12 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.273 12 G C 0.461 174.920 174.900 -0.735 0.000 1.055 12 G CA 1.371 45.866 45.100 -1.008 0.000 0.851 12 G HN 1.671 nan 8.290 nan 0.000 0.500 13 H N -0.075 118.908 119.070 -0.146 0.000 2.505 13 H HA 0.176 4.732 4.556 -0.001 0.000 0.286 13 H C 0.569 175.856 175.328 -0.068 0.000 1.072 13 H CA 0.031 56.025 56.048 -0.089 0.000 1.141 13 H CB 0.577 30.309 29.762 -0.050 0.000 1.550 13 H HN 0.449 nan 8.280 nan 0.000 0.547 14 D N 0.675 121.065 120.400 -0.017 0.000 2.451 14 D HA -0.033 4.606 4.640 -0.001 0.000 0.259 14 D C 1.548 177.819 176.300 -0.048 0.000 1.201 14 D CA -0.315 53.679 54.000 -0.011 0.000 1.028 14 D CB 1.536 42.339 40.800 0.005 0.000 1.095 14 D HN 0.208 nan 8.370 nan 0.000 0.539 15 E N -0.188 119.956 120.200 -0.093 0.000 2.086 15 E HA -0.271 4.078 4.350 -0.001 0.000 0.205 15 E C 0.219 176.638 176.600 -0.302 0.000 1.027 15 E CA 1.598 57.855 56.400 -0.239 0.000 0.830 15 E CB -0.073 29.400 29.700 -0.379 0.000 0.751 15 E HN 0.448 nan 8.360 nan 0.000 0.456 16 H N -0.940 118.137 119.070 0.012 0.000 2.524 16 H HA 0.328 4.884 4.556 -0.001 0.000 0.297 16 H C 0.687 176.018 175.328 0.005 0.000 1.115 16 H CA -0.202 55.858 56.048 0.020 0.000 1.027 16 H CB 0.751 30.540 29.762 0.044 0.000 1.591 16 H HN 0.480 nan 8.280 nan 0.000 0.543 17 G N 0.914 109.723 108.800 0.016 0.000 2.601 17 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.306 17 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.306 17 G C 0.639 175.432 174.900 -0.179 0.000 1.172 17 G CA 0.735 45.761 45.100 -0.122 0.000 0.966 17 G HN 0.604 nan 8.290 nan 0.000 0.542 18 H N 0.610 119.738 119.070 0.097 0.000 2.553 18 H HA 0.472 5.028 4.556 -0.001 0.000 0.265 18 H C 2.370 177.786 175.328 0.147 0.000 0.964 18 H CA 0.519 56.631 56.048 0.106 0.000 1.156 18 H CB 0.329 30.195 29.762 0.174 0.000 1.411 18 H HN 0.354 nan 8.280 nan 0.000 0.558 19 L N 0.784 122.156 121.223 0.249 0.000 2.043 19 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 19 L C 1.767 178.770 176.870 0.221 0.000 1.075 19 L CA 1.631 56.608 54.840 0.227 0.000 0.752 19 L CB 0.108 42.268 42.059 0.167 0.000 0.891 19 L HN 0.189 nan 8.230 nan 0.000 0.432 20 E N -0.022 120.282 120.200 0.174 0.000 2.058 20 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 20 E C 2.049 178.712 176.600 0.105 0.000 0.997 20 E CA 1.711 58.188 56.400 0.128 0.000 0.801 20 E CB -0.204 29.553 29.700 0.095 0.000 0.746 20 E HN 0.560 nan 8.360 nan 0.000 0.450 21 E N -0.677 119.586 120.200 0.105 0.000 2.106 21 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 21 E C 1.767 178.385 176.600 0.029 0.000 0.984 21 E CA 0.597 57.031 56.400 0.057 0.000 0.806 21 E CB -0.169 29.569 29.700 0.063 0.000 0.750 21 E HN 0.270 nan 8.360 nan 0.000 0.458 22 F N 1.686 121.604 119.950 -0.054 0.000 2.216 22 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 22 F C 2.433 178.208 175.800 -0.042 0.000 1.085 22 F CA 1.625 59.563 58.000 -0.103 0.000 1.326 22 F CB -0.016 38.939 39.000 -0.075 0.000 1.027 22 F HN -0.101 nan 8.300 nan 0.000 0.497 23 R N -0.271 120.294 120.500 0.107 0.000 2.073 23 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 23 R C 2.170 178.453 176.300 -0.028 0.000 1.120 23 R CA 1.929 58.059 56.100 0.050 0.000 0.967 23 R CB -0.604 29.750 30.300 0.091 0.000 0.862 23 R HN 0.421 nan 8.270 nan 0.000 0.436 24 T N -2.928 111.611 114.554 -0.026 0.000 2.978 24 T HA -0.044 4.306 4.350 -0.001 0.000 0.262 24 T C 0.474 175.136 174.700 -0.064 0.000 1.063 24 T CA 0.868 62.951 62.100 -0.028 0.000 1.140 24 T CB 0.240 69.103 68.868 -0.008 0.000 0.886 24 T HN 0.162 nan 8.240 nan 0.000 0.470 25 D N 1.359 121.679 120.400 -0.132 0.000 3.118 25 D HA 0.258 4.897 4.640 -0.001 0.000 0.259 25 D C -2.044 174.065 176.300 -0.319 0.000 1.292 25 D CA -1.756 52.134 54.000 -0.184 0.000 0.784 25 D CB 1.207 41.935 40.800 -0.119 0.000 1.413 25 D HN 0.011 nan 8.370 nan 0.000 0.583 26 P HA -0.141 nan 4.420 nan 0.000 0.215 26 P C 1.822 178.810 177.300 -0.520 0.000 1.153 26 P CA 0.763 63.368 63.100 -0.824 0.000 0.853 26 P CB 0.684 31.572 31.700 -1.353 0.000 0.788 27 I N -0.160 120.133 120.570 -0.462 0.000 2.202 27 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 27 I C 2.800 178.780 176.117 -0.227 0.000 1.091 27 I CA 1.756 62.859 61.300 -0.327 0.000 1.368 27 I CB -1.412 36.374 38.000 -0.355 0.000 1.058 27 I HN 0.006 nan 8.210 nan 0.000 0.410 28 G N 1.308 109.982 108.800 -0.211 0.000 2.440 28 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 28 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 28 G C 1.665 176.476 174.900 -0.148 0.000 1.154 28 G CA 0.713 45.725 45.100 -0.146 0.000 0.767 28 G HN 0.258 nan 8.290 nan 0.000 0.552 29 L N 0.460 121.564 121.223 -0.198 0.000 1.994 29 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 29 L C 2.841 179.564 176.870 -0.245 0.000 1.071 29 L CA 1.830 56.534 54.840 -0.227 0.000 0.745 29 L CB -0.466 41.416 42.059 -0.295 0.000 0.892 29 L HN 0.239 nan 8.230 nan 0.000 0.431 30 M N -1.197 118.254 119.600 -0.248 0.000 2.213 30 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 30 M C 2.275 178.520 176.300 -0.092 0.000 1.062 30 M CA 1.740 56.943 55.300 -0.161 0.000 1.105 30 M CB -0.341 32.198 32.600 -0.101 0.000 1.385 30 M HN 0.381 nan 8.290 nan 0.000 0.417 31 Q N 0.717 120.460 119.800 -0.094 0.000 2.119 31 Q HA -0.123 4.216 4.340 -0.001 0.000 0.201 31 Q C 1.905 177.879 176.000 -0.043 0.000 0.972 31 Q CA 1.664 57.436 55.803 -0.052 0.000 0.847 31 Q CB -0.196 28.514 28.738 -0.046 0.000 0.903 31 Q HN 0.349 nan 8.270 nan 0.000 0.433 32 R N -0.948 119.513 120.500 -0.064 0.000 2.115 32 R HA -0.061 4.279 4.340 -0.001 0.000 0.230 32 R C 1.926 178.200 176.300 -0.044 0.000 1.111 32 R CA 1.134 57.205 56.100 -0.049 0.000 0.976 32 R CB -0.066 30.200 30.300 -0.057 0.000 0.870 32 R HN 0.211 nan 8.270 nan 0.000 0.445 33 V N 0.796 120.674 119.914 -0.060 0.000 2.295 33 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 33 V C 2.513 178.598 176.094 -0.015 0.000 1.049 33 V CA 2.169 64.449 62.300 -0.034 0.000 1.024 33 V CB -0.589 31.234 31.823 -0.000 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 R N -0.099 120.395 120.500 -0.010 0.000 2.075 34 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 34 R C 2.033 178.335 176.300 0.004 0.000 1.126 34 R CA 1.903 58.005 56.100 0.002 0.000 0.963 34 R CB -0.319 29.988 30.300 0.012 0.000 0.858 34 R HN 0.505 nan 8.270 nan 0.000 0.435 35 D N 0.474 120.875 120.400 0.002 0.000 2.097 35 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 35 D C 1.733 178.037 176.300 0.007 0.000 0.989 35 D CA 1.481 55.486 54.000 0.007 0.000 0.827 35 D CB -0.122 40.681 40.800 0.005 0.000 0.966 35 D HN 0.431 nan 8.370 nan 0.000 0.456 36 E N -0.566 119.635 120.200 0.001 0.000 2.076 36 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 36 E C 2.159 178.761 176.600 0.002 0.000 0.979 36 E CA 0.728 57.131 56.400 0.005 0.000 0.807 36 E CB 0.140 29.842 29.700 0.005 0.000 0.761 36 E HN 0.265 nan 8.360 nan 0.000 0.454 37 C N -0.440 118.854 119.300 -0.009 0.000 2.518 37 C HA 0.407 4.866 4.460 -0.001 0.000 0.283 37 C C 1.324 176.301 174.990 -0.021 0.000 1.351 37 C CA 0.199 59.202 59.018 -0.026 0.000 1.745 37 C CB -0.292 27.416 27.740 -0.054 0.000 2.107 37 C HN 0.651 nan 8.230 nan 0.000 0.502 38 G N 0.915 109.710 108.800 -0.008 0.000 2.378 38 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.198 38 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.198 38 G C -0.361 174.543 174.900 0.006 0.000 1.223 38 G CA 0.253 45.357 45.100 0.008 0.000 1.088 38 G HN 0.103 nan 8.290 nan 0.000 0.530 39 D N -0.468 119.946 120.400 0.024 0.000 2.263 39 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 39 D C 1.153 177.462 176.300 0.016 0.000 0.971 39 D CA 1.709 55.731 54.000 0.037 0.000 0.867 39 D CB 0.171 41.008 40.800 0.062 0.000 0.929 39 D HN 0.412 nan 8.370 nan 0.000 0.492 40 V N 0.175 120.069 119.914 -0.032 0.000 2.443 40 V HA 0.699 4.819 4.120 -0.001 0.000 0.293 40 V C 0.453 176.431 176.094 -0.192 0.000 1.021 40 V CA -0.688 61.551 62.300 -0.101 0.000 0.848 40 V CB 1.775 33.527 31.823 -0.118 0.000 0.998 40 V HN 0.096 nan 8.190 nan 0.000 0.424 41 G N 2.559 111.291 108.800 -0.113 0.000 2.695 41 G HA2 0.836 4.795 3.960 -0.001 0.000 0.290 41 G HA3 0.836 4.795 3.960 -0.001 0.000 0.290 41 G C -0.725 174.140 174.900 -0.058 0.000 1.410 41 G CA -0.161 44.881 45.100 -0.097 0.000 0.844 41 G HN 0.750 nan 8.290 nan 0.000 0.478 42 T N -2.056 112.472 114.554 -0.043 0.000 2.906 42 T HA 0.832 5.182 4.350 -0.001 0.000 0.295 42 T C -0.925 173.782 174.700 0.012 0.000 1.075 42 T CA -0.823 61.238 62.100 -0.064 0.000 1.005 42 T CB 1.891 70.711 68.868 -0.080 0.000 1.136 42 T HN 1.544 nan 8.240 nan 0.000 0.498 43 F N -0.984 118.886 119.950 -0.134 0.000 2.619 43 F HA 0.781 5.307 4.527 -0.001 0.000 0.308 43 F C -0.966 174.865 175.800 0.051 0.000 1.097 43 F CA -1.348 56.524 58.000 -0.213 0.000 0.953 43 F CB 1.851 40.559 39.000 -0.486 0.000 1.287 43 F HN 0.626 nan 8.300 nan 0.000 0.446 44 Q N 2.298 122.435 119.800 0.561 0.000 2.296 44 Q HA 0.507 4.846 4.340 -0.001 0.000 0.257 44 Q C -1.605 174.536 176.000 0.235 0.000 0.942 44 Q CA -0.437 55.505 55.803 0.232 0.000 0.939 44 Q CB 1.477 30.314 28.738 0.165 0.000 1.198 44 Q HN 0.797 nan 8.270 nan 0.000 0.429 45 L N 4.717 125.960 121.223 0.033 0.000 2.360 45 L HA 0.648 4.987 4.340 -0.001 0.000 0.265 45 L C 0.137 177.028 176.870 0.036 0.000 1.066 45 L CA 0.928 55.782 54.840 0.023 0.000 0.929 45 L CB -0.324 41.619 42.059 -0.193 0.000 1.306 45 L HN 0.868 nan 8.230 nan 0.000 0.434 46 A N 3.816 126.699 122.820 0.105 0.000 5.277 46 A HA -0.263 4.056 4.320 -0.001 0.000 0.304 46 A C 1.374 179.018 177.584 0.101 0.000 1.976 46 A CA 0.992 53.111 52.037 0.136 0.000 0.715 46 A CB -1.984 17.053 19.000 0.061 0.000 1.275 46 A HN 1.157 nan 8.150 nan 0.000 0.367 47 G N -0.444 108.406 108.800 0.083 0.000 2.985 47 G HA2 0.369 4.328 3.960 -0.001 0.000 0.209 47 G HA3 0.369 4.328 3.960 -0.001 0.000 0.209 47 G C 0.423 175.340 174.900 0.029 0.000 1.165 47 G CA 1.049 46.183 45.100 0.058 0.000 0.776 47 G HN 0.625 nan 8.290 nan 0.000 0.541 48 K N 0.727 121.134 120.400 0.011 0.000 2.182 48 K HA 0.301 4.620 4.320 -0.001 0.000 0.262 48 K C -0.540 176.003 176.600 -0.095 0.000 0.957 48 K CA -0.586 55.682 56.287 -0.032 0.000 0.842 48 K CB 2.165 34.646 32.500 -0.031 0.000 1.099 48 K HN 0.308 nan 8.250 nan 0.000 0.438 49 Q N 1.828 121.566 119.800 -0.102 0.000 2.303 49 Q HA 0.295 4.634 4.340 -0.001 0.000 0.257 49 Q C -1.113 174.726 176.000 -0.268 0.000 0.941 49 Q CA -0.593 55.118 55.803 -0.154 0.000 0.931 49 Q CB 1.146 29.841 28.738 -0.072 0.000 1.215 49 Q HN 0.266 nan 8.270 nan 0.000 0.437 50 V N 5.104 124.705 119.914 -0.522 0.000 2.350 50 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 50 V C -0.263 175.543 176.094 -0.480 0.000 1.028 50 V CA -0.732 61.173 62.300 -0.657 0.000 0.860 50 V CB 1.485 32.494 31.823 -1.356 0.000 0.990 50 V HN 0.668 nan 8.190 nan 0.000 0.453 51 V N 6.831 126.600 119.914 -0.242 0.000 2.339 51 V HA 0.235 4.355 4.120 -0.001 0.000 0.261 51 V C -0.017 176.018 176.094 -0.098 0.000 1.058 51 V CA -0.319 61.903 62.300 -0.129 0.000 0.897 51 V CB 1.026 32.826 31.823 -0.038 0.000 1.052 51 V HN 0.643 nan 8.190 nan 0.000 0.480 52 L N 7.524 128.702 121.223 -0.076 0.000 2.278 52 L HA 0.476 4.815 4.340 -0.001 0.000 0.287 52 L C -0.307 176.547 176.870 -0.026 0.000 1.072 52 L CA 0.480 55.312 54.840 -0.014 0.000 0.819 52 L CB 0.498 42.636 42.059 0.133 0.000 1.176 52 L HN 0.452 nan 8.230 nan 0.000 0.435 53 L N 4.937 126.120 121.223 -0.067 0.000 2.334 53 L HA 0.755 5.095 4.340 -0.001 0.000 0.275 53 L C 0.119 176.965 176.870 -0.040 0.000 1.036 53 L CA -0.419 54.401 54.840 -0.034 0.000 0.807 53 L CB 1.671 43.728 42.059 -0.004 0.000 1.231 53 L HN 0.813 nan 8.230 nan 0.000 0.438 54 S N 0.265 115.979 115.700 0.023 0.000 2.596 54 S HA 0.927 5.397 4.470 -0.001 0.000 0.270 54 S C -0.387 174.274 174.600 0.101 0.000 1.155 54 S CA -0.308 57.926 58.200 0.055 0.000 0.827 54 S CB 1.884 65.111 63.200 0.045 0.000 1.130 54 S HN 1.292 nan 8.310 nan 0.000 0.467 55 G N 0.590 109.472 108.800 0.136 0.000 2.690 55 G HA2 0.002 3.961 3.960 -0.001 0.000 0.686 55 G HA3 0.002 3.961 3.960 -0.001 0.000 0.686 55 G C 0.502 175.529 174.900 0.212 0.000 1.277 55 G CA 0.100 45.294 45.100 0.156 0.000 0.799 55 G HN 1.635 nan 8.290 nan 0.000 0.613 56 S N -0.763 115.076 115.700 0.230 0.000 2.370 56 S HA -0.210 4.259 4.470 -0.001 0.000 0.226 56 S C 1.898 176.631 174.600 0.222 0.000 1.033 56 S CA 2.047 60.425 58.200 0.298 0.000 1.011 56 S CB -0.374 63.001 63.200 0.291 0.000 0.852 56 S HN 0.903 nan 8.310 nan 0.000 0.457 57 H N 1.001 120.132 119.070 0.102 0.000 2.299 57 H HA 0.039 4.594 4.556 -0.001 0.000 0.302 57 H C 2.262 177.614 175.328 0.039 0.000 1.078 57 H CA 1.794 57.868 56.048 0.043 0.000 1.323 57 H CB -0.728 29.057 29.762 0.038 0.000 1.381 57 H HN 0.473 nan 8.280 nan 0.000 0.498 58 A N 1.010 123.996 122.820 0.277 0.000 1.930 58 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 58 A C 2.313 179.997 177.584 0.167 0.000 1.175 58 A CA 1.476 53.652 52.037 0.232 0.000 0.627 58 A CB -0.396 18.711 19.000 0.178 0.000 0.815 58 A HN 0.453 nan 8.150 nan 0.000 0.443 59 N N -0.145 118.642 118.700 0.145 0.000 2.120 59 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 59 N C 1.697 177.286 175.510 0.131 0.000 1.024 59 N CA 1.478 54.637 53.050 0.181 0.000 0.852 59 N CB -0.373 38.382 38.487 0.446 0.000 1.003 59 N HN 0.724 nan 8.380 nan 0.000 0.424 60 E N -0.419 119.676 120.200 -0.175 0.000 2.058 60 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 60 E C 1.760 178.078 176.600 -0.470 0.000 0.997 60 E CA 0.865 56.762 56.400 -0.839 0.000 0.801 60 E CB -0.192 28.809 29.700 -1.164 0.000 0.746 60 E HN 0.341 nan 8.360 nan 0.000 0.450 61 F N 0.606 120.333 119.950 -0.371 0.000 2.126 61 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 61 F C 1.916 177.581 175.800 -0.225 0.000 1.096 61 F CA 1.675 59.510 58.000 -0.275 0.000 1.255 61 F CB -0.636 38.251 39.000 -0.188 0.000 0.997 61 F HN 0.108 nan 8.300 nan 0.000 0.479 62 F N 0.006 119.657 119.950 -0.498 0.000 2.075 62 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 62 F C 1.891 177.344 175.800 -0.577 0.000 1.113 62 F CA 1.912 59.521 58.000 -0.652 0.000 1.218 62 F CB -0.785 37.852 39.000 -0.605 0.000 0.984 62 F HN -0.042 nan 8.300 nan 0.000 0.472 63 F N 0.405 120.355 119.950 0.001 0.000 2.325 63 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 63 F C 2.244 177.977 175.800 -0.112 0.000 1.090 63 F CA 0.998 59.020 58.000 0.036 0.000 1.392 63 F CB -0.635 38.575 39.000 0.350 0.000 1.053 63 F HN -0.134 nan 8.300 nan 0.000 0.521 64 R N 0.076 120.500 120.500 -0.127 0.000 2.300 64 R HA 0.318 4.657 4.340 -0.001 0.000 0.199 64 R C 0.765 176.917 176.300 -0.247 0.000 0.920 64 R CA 0.211 56.225 56.100 -0.143 0.000 1.046 64 R CB -0.142 30.041 30.300 -0.194 0.000 0.984 64 R HN 0.084 nan 8.270 nan 0.000 0.493 65 A N 1.455 124.010 122.820 -0.443 0.000 2.520 65 A HA 0.361 4.680 4.320 -0.001 0.000 0.245 65 A C 0.658 178.052 177.584 -0.315 0.000 1.072 65 A CA 0.132 51.856 52.037 -0.522 0.000 0.761 65 A CB 0.216 18.685 19.000 -0.885 0.000 1.004 65 A HN 0.303 nan 8.150 nan 0.000 0.499 66 G N 0.841 109.509 108.800 -0.219 0.000 2.606 66 G HA2 0.332 4.291 3.960 -0.001 0.000 0.252 66 G HA3 0.332 4.291 3.960 -0.001 0.000 0.252 66 G C 0.347 175.193 174.900 -0.090 0.000 1.206 66 G CA -0.088 44.935 45.100 -0.128 0.000 0.861 66 G HN 0.731 nan 8.290 nan 0.000 0.561 67 D N 0.213 120.594 120.400 -0.031 0.000 2.221 67 D HA -0.119 4.520 4.640 -0.001 0.000 0.204 67 D C 1.276 177.587 176.300 0.019 0.000 0.982 67 D CA 1.074 55.095 54.000 0.035 0.000 0.857 67 D CB 0.199 41.032 40.800 0.055 0.000 0.934 67 D HN 0.382 nan 8.370 nan 0.000 0.475 68 D N 0.491 120.901 120.400 0.017 0.000 2.317 68 D HA -0.060 4.579 4.640 -0.001 0.000 0.211 68 D C 1.307 177.659 176.300 0.088 0.000 0.966 68 D CA 0.599 54.627 54.000 0.046 0.000 0.876 68 D CB 0.177 41.006 40.800 0.048 0.000 0.927 68 D HN 0.220 nan 8.370 nan 0.000 0.519 69 D N 0.025 120.456 120.400 0.052 0.000 2.468 69 D HA 0.106 4.745 4.640 -0.001 0.000 0.243 69 D C 0.729 177.009 176.300 -0.033 0.000 0.994 69 D CA 0.369 54.441 54.000 0.120 0.000 0.932 69 D CB 0.854 41.574 40.800 -0.132 0.000 1.078 69 D HN 0.123 nan 8.370 nan 0.000 0.473 70 L N 1.838 122.933 121.223 -0.214 0.000 2.324 70 L HA 0.289 4.629 4.340 -0.001 0.000 0.274 70 L C -0.660 176.121 176.870 -0.148 0.000 1.012 70 L CA -0.805 53.893 54.840 -0.237 0.000 0.859 70 L CB 1.807 43.574 42.059 -0.487 0.000 1.224 70 L HN -0.177 nan 8.230 nan 0.000 0.429 71 D N 2.028 122.383 120.400 -0.075 0.000 2.343 71 D HA 0.005 4.645 4.640 -0.001 0.000 0.255 71 D C 0.823 177.064 176.300 -0.098 0.000 1.187 71 D CA 0.137 54.109 54.000 -0.048 0.000 0.875 71 D CB 1.250 42.040 40.800 -0.015 0.000 1.136 71 D HN 0.511 nan 8.370 nan 0.000 0.469 72 Q N 3.752 123.482 119.800 -0.116 0.000 2.302 72 Q HA -0.061 4.279 4.340 -0.001 0.000 0.202 72 Q C 1.730 177.691 176.000 -0.066 0.000 0.936 72 Q CA 0.667 56.365 55.803 -0.175 0.000 0.886 72 Q CB 0.047 28.527 28.738 -0.430 0.000 0.986 72 Q HN 0.645 nan 8.270 nan 0.000 0.487 73 A N 2.051 124.858 122.820 -0.022 0.000 1.894 73 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 73 A C 1.642 179.220 177.584 -0.010 0.000 1.237 73 A CA 2.052 54.098 52.037 0.015 0.000 0.660 73 A CB -0.417 18.594 19.000 0.019 0.000 0.835 73 A HN 0.350 nan 8.150 nan 0.000 0.461 74 K N -0.746 119.623 120.400 -0.051 0.000 2.570 74 K HA 0.455 4.774 4.320 -0.001 0.000 0.210 74 K C 0.988 177.500 176.600 -0.148 0.000 1.048 74 K CA 0.362 56.598 56.287 -0.086 0.000 1.167 74 K CB 0.289 32.753 32.500 -0.061 0.000 0.892 74 K HN 0.428 nan 8.250 nan 0.000 0.480 75 A N 0.199 122.882 122.820 -0.228 0.000 2.218 75 A HA 0.033 4.352 4.320 -0.001 0.000 0.209 75 A C 0.061 177.298 177.584 -0.579 0.000 1.168 75 A CA 0.499 52.300 52.037 -0.394 0.000 0.804 75 A CB -0.055 18.604 19.000 -0.568 0.000 0.834 75 A HN 0.294 nan 8.150 nan 0.000 0.482 76 Y N -0.322 119.818 120.300 -0.267 0.000 2.511 76 Y HA 0.272 4.822 4.550 -0.001 0.000 0.356 76 Y C -1.744 173.538 175.900 -1.030 0.000 1.002 76 Y CA -2.402 55.255 58.100 -0.738 0.000 1.127 76 Y CB 0.647 38.627 38.460 -0.801 0.000 1.137 76 Y HN 0.182 nan 8.280 nan 0.000 0.652 77 P HA -0.226 nan 4.420 nan 0.000 0.221 77 P C 1.186 178.150 177.300 -0.559 0.000 1.145 77 P CA 1.397 64.167 63.100 -0.550 0.000 0.795 77 P CB -0.133 31.271 31.700 -0.493 0.000 0.775 78 F N -2.553 117.151 119.950 -0.410 0.000 2.604 78 F HA 0.104 4.631 4.527 -0.001 0.000 0.298 78 F C 1.890 177.401 175.800 -0.481 0.000 1.131 78 F CA 0.426 58.182 58.000 -0.407 0.000 1.457 78 F CB -1.401 37.459 39.000 -0.235 0.000 1.095 78 F HN -0.267 nan 8.300 nan 0.000 0.574 79 M N 0.471 119.591 119.600 -0.800 0.000 2.476 79 M HA 0.008 4.487 4.480 -0.001 0.000 0.262 79 M C 1.903 177.704 176.300 -0.831 0.000 1.111 79 M CA 0.860 55.582 55.300 -0.964 0.000 1.127 79 M CB -1.487 30.375 32.600 -1.231 0.000 1.376 79 M HN 0.167 nan 8.290 nan 0.000 0.465 80 T N 1.693 115.930 114.554 -0.529 0.000 2.635 80 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 80 T C -0.710 173.855 174.700 -0.226 0.000 1.040 80 T CA 1.663 63.594 62.100 -0.280 0.000 1.156 80 T CB -1.435 67.331 68.868 -0.170 0.000 0.863 80 T HN 0.227 nan 8.240 nan 0.000 0.430 81 P HA 0.156 nan 4.420 nan 0.000 0.222 81 P C 1.311 178.475 177.300 -0.226 0.000 1.153 81 P CA 0.635 63.557 63.100 -0.297 0.000 0.798 81 P CB -0.115 31.220 31.700 -0.608 0.000 0.796 82 I N -2.116 118.256 120.570 -0.330 0.000 2.235 82 I HA -0.183 3.986 4.170 -0.001 0.000 0.241 82 I C 1.954 178.026 176.117 -0.075 0.000 1.085 82 I CA 1.195 62.328 61.300 -0.278 0.000 1.378 82 I CB -0.558 37.144 38.000 -0.497 0.000 1.076 82 I HN -0.149 nan 8.210 nan 0.000 0.415 83 F N 1.486 121.327 119.950 -0.182 0.000 2.134 83 F HA 0.073 4.599 4.527 -0.001 0.000 0.299 83 F C 1.655 177.406 175.800 -0.082 0.000 1.097 83 F CA 0.951 58.881 58.000 -0.117 0.000 1.264 83 F CB -1.434 37.494 39.000 -0.121 0.000 1.001 83 F HN 0.206 nan 8.300 nan 0.000 0.479 84 G N -0.005 108.864 108.800 0.114 0.000 2.707 84 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.686 84 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.686 84 G C 0.254 175.185 174.900 0.052 0.000 1.315 84 G CA -0.235 44.899 45.100 0.057 0.000 0.832 84 G HN 0.116 nan 8.290 nan 0.000 0.573 85 E N -0.018 120.199 120.200 0.028 0.000 2.478 85 E HA 0.178 4.527 4.350 -0.001 0.000 0.194 85 E C 1.754 178.351 176.600 -0.004 0.000 1.045 85 E CA 0.609 57.017 56.400 0.014 0.000 0.868 85 E CB -0.187 29.515 29.700 0.004 0.000 0.885 85 E HN 1.099 nan 8.360 nan 0.000 0.505 86 G N 1.123 109.913 108.800 -0.016 0.000 2.474 86 G HA2 0.300 4.260 3.960 -0.001 0.000 0.233 86 G HA3 0.300 4.260 3.960 -0.001 0.000 0.233 86 G C -0.049 174.816 174.900 -0.060 0.000 1.278 86 G CA 0.314 45.390 45.100 -0.041 0.000 0.861 86 G HN 0.211 nan 8.290 nan 0.000 0.567 87 V N 2.235 122.118 119.914 -0.053 0.000 2.447 87 V HA 0.527 4.646 4.120 -0.001 0.000 0.292 87 V C 0.485 176.532 176.094 -0.078 0.000 1.021 87 V CA -0.682 61.584 62.300 -0.056 0.000 0.850 87 V CB 1.569 33.391 31.823 -0.001 0.000 1.005 87 V HN 0.619 nan 8.190 nan 0.000 0.426 88 V N 3.917 123.667 119.914 -0.273 0.000 2.543 88 V HA 0.269 4.389 4.120 -0.001 0.000 0.232 88 V C 0.486 176.378 176.094 -0.337 0.000 1.087 88 V CA 0.743 62.668 62.300 -0.624 0.000 1.113 88 V CB -0.074 30.997 31.823 -1.253 0.000 0.779 88 V HN 0.686 nan 8.190 nan 0.000 0.495 89 F N 1.562 121.455 119.950 -0.094 0.000 2.309 89 F HA 0.462 4.988 4.527 -0.001 0.000 0.366 89 F C 0.567 176.358 175.800 -0.015 0.000 1.104 89 F CA -1.680 56.304 58.000 -0.026 0.000 1.179 89 F CB -0.858 38.108 39.000 -0.056 0.000 1.437 89 F HN 0.242 nan 8.300 nan 0.000 0.528 90 D N 2.012 122.517 120.400 0.176 0.000 2.358 90 D HA 0.625 5.264 4.640 -0.001 0.000 0.258 90 D C 0.187 176.539 176.300 0.086 0.000 1.223 90 D CA 0.548 54.607 54.000 0.099 0.000 0.886 90 D CB 0.779 41.627 40.800 0.080 0.000 1.120 90 D HN 0.793 nan 8.370 nan 0.000 0.482 91 A N 0.688 123.544 122.820 0.061 0.000 2.515 91 A HA 0.937 5.257 4.320 -0.001 0.000 0.299 91 A C 0.800 178.402 177.584 0.031 0.000 1.179 91 A CA 0.157 52.220 52.037 0.043 0.000 0.656 91 A CB 0.223 19.248 19.000 0.041 0.000 1.306 91 A HN 1.670 nan 8.150 nan 0.000 0.459 92 S N 0.511 116.225 115.700 0.025 0.000 2.563 92 S HA 0.423 4.892 4.470 -0.001 0.000 0.269 92 S C -0.550 174.065 174.600 0.025 0.000 1.364 92 S CA -0.121 58.093 58.200 0.023 0.000 1.010 92 S CB -0.460 62.753 63.200 0.021 0.000 0.877 92 S HN 0.530 nan 8.310 nan 0.000 0.549 93 P HA -0.017 nan 4.420 nan 0.000 0.217 93 P C 1.268 178.592 177.300 0.040 0.000 1.151 93 P CA 1.777 64.896 63.100 0.032 0.000 0.828 93 P CB -0.136 31.585 31.700 0.035 0.000 0.788 94 E N 1.175 121.401 120.200 0.043 0.000 2.107 94 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 94 E C 2.214 178.839 176.600 0.041 0.000 0.982 94 E CA 0.854 57.285 56.400 0.052 0.000 0.809 94 E CB -0.978 28.750 29.700 0.048 0.000 0.756 94 E HN 0.099 nan 8.360 nan 0.000 0.459 95 R N -0.373 120.144 120.500 0.029 0.000 2.080 95 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 95 R C 2.924 179.234 176.300 0.018 0.000 1.137 95 R CA 2.156 58.268 56.100 0.020 0.000 0.943 95 R CB -1.065 29.245 30.300 0.016 0.000 0.846 95 R HN 0.529 nan 8.270 nan 0.000 0.431 96 R N 1.915 122.425 120.500 0.017 0.000 2.103 96 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 96 R C 2.151 178.435 176.300 -0.027 0.000 1.142 96 R CA 2.241 58.339 56.100 -0.003 0.000 0.960 96 R CB -0.963 29.327 30.300 -0.018 0.000 0.858 96 R HN 0.401 nan 8.270 nan 0.000 0.439 97 K N 0.058 120.462 120.400 0.007 0.000 2.057 97 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 97 K C 2.191 178.832 176.600 0.069 0.000 1.050 97 K CA 1.666 57.978 56.287 0.042 0.000 0.935 97 K CB -0.061 32.497 32.500 0.096 0.000 0.715 97 K HN 0.673 nan 8.250 nan 0.000 0.439 98 E N 0.468 120.700 120.200 0.055 0.000 2.031 98 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 98 E C 2.088 178.698 176.600 0.016 0.000 0.994 98 E CA 1.811 58.243 56.400 0.052 0.000 0.800 98 E CB -0.144 29.575 29.700 0.032 0.000 0.752 98 E HN 0.319 nan 8.360 nan 0.000 0.447 99 M N 0.634 120.228 119.600 -0.010 0.000 2.192 99 M HA -0.225 4.254 4.480 -0.001 0.000 0.259 99 M C 2.293 178.549 176.300 -0.072 0.000 1.071 99 M CA 1.283 56.569 55.300 -0.024 0.000 1.082 99 M CB -0.395 32.217 32.600 0.021 0.000 1.373 99 M HN 0.161 nan 8.290 nan 0.000 0.408 100 L N -1.158 119.963 121.223 -0.170 0.000 2.017 100 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 100 L C 1.726 178.238 176.870 -0.598 0.000 1.073 100 L CA 1.587 56.154 54.840 -0.455 0.000 0.745 100 L CB -0.623 41.001 42.059 -0.725 0.000 0.894 100 L HN 0.455 nan 8.230 nan 0.000 0.432 101 H N -4.265 114.791 119.070 -0.023 0.000 3.457 101 H HA 0.131 4.686 4.556 -0.001 0.000 0.255 101 H C 1.669 176.966 175.328 -0.053 0.000 1.082 101 H CA -0.194 55.821 56.048 -0.055 0.000 1.189 101 H CB -0.011 29.716 29.762 -0.059 0.000 1.511 101 H HN 0.043 nan 8.280 nan 0.000 0.527 102 N N 1.731 120.477 118.700 0.077 0.000 2.036 102 N HA -0.190 4.549 4.740 -0.001 0.000 0.195 102 N C 2.079 177.603 175.510 0.024 0.000 1.037 102 N CA 1.818 54.894 53.050 0.044 0.000 0.855 102 N CB -0.390 38.114 38.487 0.029 0.000 1.033 102 N HN 0.434 nan 8.380 nan 0.000 0.423 103 A N 0.558 123.383 122.820 0.008 0.000 1.859 103 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 103 A C 2.255 179.861 177.584 0.037 0.000 1.198 103 A CA 2.361 54.404 52.037 0.010 0.000 0.629 103 A CB -1.250 17.747 19.000 -0.005 0.000 0.830 103 A HN 0.357 nan 8.150 nan 0.000 0.446 104 A N -0.971 121.869 122.820 0.034 0.000 2.067 104 A HA 0.146 4.466 4.320 -0.001 0.000 0.219 104 A C 1.908 179.565 177.584 0.121 0.000 1.158 104 A CA 1.154 53.249 52.037 0.097 0.000 0.661 104 A CB -0.465 18.508 19.000 -0.045 0.000 0.801 104 A HN 0.471 nan 8.150 nan 0.000 0.452 105 L N -0.228 121.013 121.223 0.029 0.000 2.599 105 L HA 0.048 4.388 4.340 -0.001 0.000 0.230 105 L C 0.603 177.528 176.870 0.092 0.000 1.141 105 L CA -0.318 54.549 54.840 0.044 0.000 0.877 105 L CB -0.203 41.859 42.059 0.005 0.000 1.009 105 L HN 0.254 nan 8.230 nan 0.000 0.447 106 R N 0.397 120.947 120.500 0.083 0.000 2.538 106 R HA -0.016 4.324 4.340 -0.001 0.000 0.282 106 R C 1.391 177.732 176.300 0.069 0.000 1.009 106 R CA 0.520 56.654 56.100 0.057 0.000 1.063 106 R CB 0.517 30.838 30.300 0.034 0.000 0.945 106 R HN 0.136 nan 8.270 nan 0.000 0.414 107 G N 2.943 111.771 108.800 0.047 0.000 2.469 107 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.220 107 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.220 107 G C 1.142 176.057 174.900 0.024 0.000 1.136 107 G CA 0.797 45.921 45.100 0.041 0.000 0.759 107 G HN 0.810 nan 8.290 nan 0.000 0.562 108 E N -0.060 120.145 120.200 0.009 0.000 2.333 108 E HA -0.140 4.210 4.350 -0.001 0.000 0.198 108 E C 1.800 178.381 176.600 -0.032 0.000 1.007 108 E CA 0.820 57.214 56.400 -0.009 0.000 0.845 108 E CB -0.154 29.540 29.700 -0.011 0.000 0.766 108 E HN 0.395 nan 8.360 nan 0.000 0.507 109 Q N -0.334 119.445 119.800 -0.036 0.000 2.396 109 Q HA 0.120 4.459 4.340 -0.001 0.000 0.209 109 Q C 1.807 177.698 176.000 -0.182 0.000 0.906 109 Q CA 0.241 55.950 55.803 -0.156 0.000 0.927 109 Q CB -0.034 28.616 28.738 -0.147 0.000 1.069 109 Q HN 0.241 nan 8.270 nan 0.000 0.523 110 M N 1.545 121.165 119.600 0.034 0.000 2.088 110 M HA -0.219 4.260 4.480 -0.001 0.000 0.256 110 M C 2.047 178.381 176.300 0.057 0.000 1.071 110 M CA 1.749 57.127 55.300 0.129 0.000 1.097 110 M CB -0.446 32.215 32.600 0.101 0.000 1.315 110 M HN 0.053 nan 8.290 nan 0.000 0.406 111 K N -1.021 119.382 120.400 0.005 0.000 2.044 111 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 111 K C 1.917 178.522 176.600 0.008 0.000 1.049 111 K CA 1.783 58.075 56.287 0.010 0.000 0.927 111 K CB -0.769 31.734 32.500 0.005 0.000 0.713 111 K HN 0.483 nan 8.250 nan 0.000 0.443 112 G N 0.300 109.067 108.800 -0.055 0.000 2.418 112 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 112 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 112 G C 1.204 176.110 174.900 0.009 0.000 1.158 112 G CA 0.921 45.982 45.100 -0.065 0.000 0.771 112 G HN 0.365 nan 8.290 nan 0.000 0.545 113 H N 0.869 119.993 119.070 0.090 0.000 2.387 113 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 113 H C 2.890 178.247 175.328 0.048 0.000 1.090 113 H CA 1.086 57.207 56.048 0.122 0.000 1.332 113 H CB -0.618 29.306 29.762 0.270 0.000 1.386 113 H HN 0.389 nan 8.280 nan 0.000 0.516 114 A N 1.016 123.919 122.820 0.139 0.000 1.933 114 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 114 A C 2.690 180.317 177.584 0.073 0.000 1.175 114 A CA 1.676 53.754 52.037 0.067 0.000 0.628 114 A CB -0.736 18.299 19.000 0.058 0.000 0.814 114 A HN 0.431 nan 8.150 nan 0.000 0.444 115 A N -1.039 121.827 122.820 0.076 0.000 1.898 115 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 115 A C 2.296 179.914 177.584 0.056 0.000 1.181 115 A CA 2.188 54.263 52.037 0.063 0.000 0.620 115 A CB -1.195 17.836 19.000 0.052 0.000 0.819 115 A HN 0.416 nan 8.150 nan 0.000 0.442 116 T N 0.432 115.032 114.554 0.078 0.000 2.708 116 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 116 T C 1.788 176.521 174.700 0.055 0.000 1.037 116 T CA 1.571 63.717 62.100 0.077 0.000 1.146 116 T CB -0.412 68.540 68.868 0.141 0.000 0.865 116 T HN 0.419 nan 8.240 nan 0.000 0.435 117 I N 0.884 121.489 120.570 0.059 0.000 2.286 117 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 117 I C 2.751 178.870 176.117 0.003 0.000 1.115 117 I CA 1.323 62.636 61.300 0.022 0.000 1.392 117 I CB -0.350 37.642 38.000 -0.013 0.000 1.065 117 I HN 0.360 nan 8.210 nan 0.000 0.418 118 E N 1.084 121.292 120.200 0.014 0.000 2.051 118 E HA -0.322 4.028 4.350 -0.001 0.000 0.192 118 E C 1.808 178.397 176.600 -0.018 0.000 0.991 118 E CA 1.869 58.270 56.400 0.002 0.000 0.799 118 E CB -0.043 29.672 29.700 0.026 0.000 0.748 118 E HN 0.364 nan 8.360 nan 0.000 0.449 119 D N -0.136 120.258 120.400 -0.010 0.000 2.123 119 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 119 D C 1.983 178.252 176.300 -0.052 0.000 0.992 119 D CA 1.159 55.142 54.000 -0.029 0.000 0.833 119 D CB -0.018 40.770 40.800 -0.020 0.000 0.954 119 D HN 0.154 nan 8.370 nan 0.000 0.455 120 Q N -0.101 119.675 119.800 -0.040 0.000 2.119 120 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 120 Q C 2.497 178.454 176.000 -0.072 0.000 0.972 120 Q CA 0.574 56.348 55.803 -0.049 0.000 0.847 120 Q CB -0.555 28.184 28.738 0.003 0.000 0.903 120 Q HN 0.300 nan 8.270 nan 0.000 0.433 121 V N 1.048 120.916 119.914 -0.076 0.000 2.323 121 V HA -0.212 3.907 4.120 -0.001 0.000 0.244 121 V C 2.371 178.377 176.094 -0.147 0.000 1.041 121 V CA 1.647 63.881 62.300 -0.110 0.000 1.025 121 V CB -0.456 31.313 31.823 -0.090 0.000 0.656 121 V HN 0.305 nan 8.190 nan 0.000 0.451 122 R N -0.198 120.231 120.500 -0.118 0.000 2.105 122 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 122 R C 2.499 178.716 176.300 -0.138 0.000 1.135 122 R CA 1.632 57.657 56.100 -0.125 0.000 0.967 122 R CB -0.386 29.866 30.300 -0.080 0.000 0.861 122 R HN 0.410 nan 8.270 nan 0.000 0.442 123 R N 0.272 120.699 120.500 -0.122 0.000 2.092 123 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 123 R C 2.085 178.305 176.300 -0.133 0.000 1.119 123 R CA 1.240 57.266 56.100 -0.124 0.000 0.970 123 R CB -0.042 30.175 30.300 -0.138 0.000 0.864 123 R HN 0.046 nan 8.270 nan 0.000 0.440 124 M N 0.710 120.222 119.600 -0.146 0.000 2.254 124 M HA -0.009 4.471 4.480 -0.001 0.000 0.265 124 M C 1.670 177.843 176.300 -0.212 0.000 1.066 124 M CA 1.368 56.593 55.300 -0.124 0.000 1.123 124 M CB 0.150 32.633 32.600 -0.196 0.000 1.388 124 M HN 0.332 nan 8.290 nan 0.000 0.425 125 I N -3.356 116.927 120.570 -0.479 0.000 3.883 125 I HA 0.347 4.516 4.170 -0.001 0.000 0.326 125 I C 1.715 177.532 176.117 -0.500 0.000 1.283 125 I CA 0.457 61.086 61.300 -1.118 0.000 1.161 125 I CB -0.783 36.328 38.000 -1.482 0.000 1.012 125 I HN 0.081 nan 8.210 nan 0.000 0.421 126 A N 2.757 125.445 122.820 -0.222 0.000 1.958 126 A HA -0.274 4.045 4.320 -0.001 0.000 0.221 126 A C 1.731 179.325 177.584 0.016 0.000 1.178 126 A CA 2.383 54.375 52.037 -0.074 0.000 0.642 126 A CB -0.714 18.252 19.000 -0.058 0.000 0.816 126 A HN 0.757 nan 8.150 nan 0.000 0.453 127 D N -3.110 117.326 120.400 0.061 0.000 2.388 127 D HA 0.009 4.649 4.640 -0.001 0.000 0.221 127 D C 0.874 177.341 176.300 0.277 0.000 1.133 127 D CA -0.398 53.689 54.000 0.146 0.000 0.831 127 D CB -0.556 40.321 40.800 0.128 0.000 0.962 127 D HN 0.490 nan 8.370 nan 0.000 0.502 128 W N 2.144 123.417 121.300 -0.044 0.000 2.425 128 W HA 0.272 4.931 4.660 -0.001 0.000 0.277 128 W C 1.763 178.376 176.519 0.157 0.000 1.231 128 W CA 1.222 58.502 57.345 -0.107 0.000 1.248 128 W CB -0.610 28.432 29.460 -0.697 0.000 1.117 128 W HN 0.310 nan 8.180 nan 0.000 0.568 129 G N 0.250 109.286 108.800 0.393 0.000 2.601 129 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.252 129 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.252 129 G C 0.677 175.822 174.900 0.408 0.000 1.294 129 G CA 0.524 45.809 45.100 0.310 0.000 0.912 129 G HN 0.192 nan 8.290 nan 0.000 0.574 130 E N -0.109 120.244 120.200 0.256 0.000 2.072 130 E HA 0.416 4.765 4.350 -0.001 0.000 0.190 130 E C 1.313 178.068 176.600 0.259 0.000 0.982 130 E CA 2.353 58.881 56.400 0.215 0.000 0.803 130 E CB -0.131 29.622 29.700 0.088 0.000 0.755 130 E HN 1.688 nan 8.360 nan 0.000 0.453 131 A N -1.799 121.102 122.820 0.134 0.000 2.609 131 A HA 0.786 5.106 4.320 -0.001 0.000 0.291 131 A C -0.076 177.181 177.584 -0.545 0.000 1.096 131 A CA -0.359 51.571 52.037 -0.179 0.000 0.684 131 A CB 1.418 20.312 19.000 -0.177 0.000 1.282 131 A HN 0.329 nan 8.150 nan 0.000 0.412 132 G N -0.501 107.514 108.800 -1.307 0.000 2.323 132 G HA2 0.544 4.504 3.960 -0.001 0.000 0.291 132 G HA3 0.544 4.504 3.960 -0.001 0.000 0.291 132 G C -1.807 172.357 174.900 -1.227 0.000 1.278 132 G CA -0.425 44.009 45.100 -1.110 0.000 0.860 132 G HN 0.818 nan 8.290 nan 0.000 0.504 133 E N -0.873 118.944 120.200 -0.639 0.000 2.367 133 E HA 0.675 5.025 4.350 -0.001 0.000 0.273 133 E C -0.430 176.037 176.600 -0.221 0.000 0.903 133 E CA -0.781 55.391 56.400 -0.379 0.000 0.764 133 E CB 2.868 32.421 29.700 -0.244 0.000 1.252 133 E HN 0.775 nan 8.360 nan 0.000 0.446 134 I N -2.237 118.226 120.570 -0.179 0.000 3.264 134 I HA 0.615 4.784 4.170 -0.001 0.000 0.315 134 I C -1.210 174.864 176.117 -0.072 0.000 1.154 134 I CA -0.894 60.316 61.300 -0.150 0.000 0.962 134 I CB 2.357 40.174 38.000 -0.304 0.000 1.265 134 I HN 0.375 nan 8.210 nan 0.000 0.463 135 D N 2.560 122.947 120.400 -0.022 0.000 2.408 135 D HA 0.347 4.987 4.640 -0.001 0.000 0.243 135 D C 0.801 177.128 176.300 0.045 0.000 1.075 135 D CA -0.524 53.480 54.000 0.007 0.000 0.832 135 D CB 2.163 42.962 40.800 -0.000 0.000 1.162 135 D HN 0.729 nan 8.370 nan 0.000 0.515 136 L N 3.162 124.424 121.223 0.065 0.000 2.043 136 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 136 L C 2.355 179.349 176.870 0.207 0.000 1.075 136 L CA 0.947 55.881 54.840 0.157 0.000 0.752 136 L CB -0.427 41.734 42.059 0.170 0.000 0.891 136 L HN 0.477 nan 8.230 nan 0.000 0.432 137 L N 0.069 121.352 121.223 0.099 0.000 2.005 137 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 137 L C 2.137 179.037 176.870 0.051 0.000 1.072 137 L CA 1.915 56.799 54.840 0.074 0.000 0.744 137 L CB -0.739 41.330 42.059 0.017 0.000 0.895 137 L HN 0.160 nan 8.230 nan 0.000 0.433 138 D N -0.760 119.654 120.400 0.023 0.000 2.092 138 D HA -0.260 4.380 4.640 -0.001 0.000 0.193 138 D C 2.023 178.345 176.300 0.036 0.000 0.994 138 D CA 1.828 55.833 54.000 0.008 0.000 0.828 138 D CB -0.459 40.353 40.800 0.020 0.000 0.963 138 D HN 0.388 nan 8.370 nan 0.000 0.450 139 F N 0.617 120.512 119.950 -0.092 0.000 2.031 139 F HA -0.198 4.328 4.527 -0.001 0.000 0.295 139 F C 2.191 177.872 175.800 -0.199 0.000 1.133 139 F CA 1.352 59.248 58.000 -0.173 0.000 1.188 139 F CB -0.515 38.300 39.000 -0.309 0.000 0.974 139 F HN -0.171 nan 8.300 nan 0.000 0.473 140 F N 0.508 120.461 119.950 0.006 0.000 2.234 140 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 140 F C 2.523 178.220 175.800 -0.173 0.000 1.087 140 F CA 0.984 58.901 58.000 -0.139 0.000 1.340 140 F CB -1.537 37.455 39.000 -0.014 0.000 1.031 140 F HN 0.091 nan 8.300 nan 0.000 0.500 141 A N -0.251 122.611 122.820 0.070 0.000 1.877 141 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 141 A C 2.222 179.848 177.584 0.070 0.000 1.186 141 A CA 1.879 53.969 52.037 0.087 0.000 0.620 141 A CB -0.844 18.233 19.000 0.128 0.000 0.822 141 A HN 0.435 nan 8.150 nan 0.000 0.443 142 E N -0.572 119.553 120.200 -0.126 0.000 2.046 142 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 142 E C 1.934 178.191 176.600 -0.572 0.000 0.982 142 E CA 1.197 57.387 56.400 -0.350 0.000 0.800 142 E CB -0.242 29.273 29.700 -0.308 0.000 0.756 142 E HN 0.393 nan 8.360 nan 0.000 0.449 143 L N 1.395 122.344 121.223 -0.457 0.000 2.013 143 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 143 L C 2.498 179.259 176.870 -0.182 0.000 1.073 143 L CA 2.879 57.501 54.840 -0.364 0.000 0.753 143 L CB -1.172 40.575 42.059 -0.519 0.000 0.890 143 L HN 0.377 nan 8.230 nan 0.000 0.432 144 T N -3.054 111.442 114.554 -0.098 0.000 3.007 144 T HA -0.088 4.261 4.350 -0.001 0.000 0.270 144 T C 1.964 176.713 174.700 0.081 0.000 1.107 144 T CA 0.947 63.050 62.100 0.005 0.000 1.118 144 T CB -0.550 68.283 68.868 -0.058 0.000 0.889 144 T HN 0.248 nan 8.240 nan 0.000 0.506 145 I N 0.371 120.909 120.570 -0.053 0.000 2.353 145 I HA -0.014 4.155 4.170 -0.001 0.000 0.248 145 I C 2.142 178.161 176.117 -0.163 0.000 1.119 145 I CA 0.987 62.167 61.300 -0.201 0.000 1.417 145 I CB -1.034 36.750 38.000 -0.359 0.000 1.078 145 I HN 0.204 nan 8.210 nan 0.000 0.421 146 Y N 1.379 121.624 120.300 -0.092 0.000 2.220 146 Y HA -0.162 4.387 4.550 -0.001 0.000 0.291 146 Y C 2.947 178.801 175.900 -0.077 0.000 1.129 146 Y CA 1.447 59.474 58.100 -0.122 0.000 1.161 146 Y CB -1.666 36.716 38.460 -0.129 0.000 0.997 146 Y HN 0.294 nan 8.280 nan 0.000 0.522 147 T N -3.238 111.379 114.554 0.105 0.000 2.737 147 T HA -0.143 4.207 4.350 -0.001 0.000 0.265 147 T C 2.163 176.924 174.700 0.101 0.000 1.038 147 T CA 1.561 63.715 62.100 0.090 0.000 1.144 147 T CB -0.841 68.068 68.868 0.069 0.000 0.866 147 T HN 0.171 nan 8.240 nan 0.000 0.434 148 S N 2.174 117.923 115.700 0.083 0.000 2.353 148 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 148 S C 2.615 177.210 174.600 -0.008 0.000 1.035 148 S CA 1.715 59.948 58.200 0.056 0.000 1.025 148 S CB -0.688 62.542 63.200 0.050 0.000 0.902 148 S HN 0.876 nan 8.310 nan 0.000 0.440 149 S N 2.357 118.036 115.700 -0.035 0.000 2.368 149 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 149 S C 2.073 176.671 174.600 -0.003 0.000 1.029 149 S CA 0.960 59.134 58.200 -0.044 0.000 0.988 149 S CB -0.685 62.440 63.200 -0.125 0.000 0.838 149 S HN 0.499 nan 8.310 nan 0.000 0.462 150 A N 0.871 123.700 122.820 0.015 0.000 1.877 150 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 150 A C 2.526 180.148 177.584 0.063 0.000 1.186 150 A CA 1.537 53.594 52.037 0.034 0.000 0.620 150 A CB -1.470 17.552 19.000 0.037 0.000 0.822 150 A HN 0.711 nan 8.150 nan 0.000 0.443 151 C N -1.320 118.018 119.300 0.064 0.000 2.476 151 C HA 0.055 4.515 4.460 -0.001 0.000 0.278 151 C C 2.526 177.497 174.990 -0.033 0.000 1.274 151 C CA 0.924 59.972 59.018 0.049 0.000 1.713 151 C CB -1.309 26.360 27.740 -0.119 0.000 2.039 151 C HN 0.547 nan 8.230 nan 0.000 0.484 152 L N 0.011 121.165 121.223 -0.115 0.000 2.209 152 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 152 L C 2.019 178.810 176.870 -0.132 0.000 1.094 152 L CA 1.701 56.462 54.840 -0.132 0.000 0.790 152 L CB -0.483 41.490 42.059 -0.143 0.000 0.932 152 L HN 0.318 nan 8.230 nan 0.000 0.447 153 I N -2.172 118.295 120.570 -0.173 0.000 3.194 153 I HA 0.415 4.584 4.170 -0.001 0.000 0.271 153 I C 0.761 176.773 176.117 -0.175 0.000 1.150 153 I CA 0.444 61.545 61.300 -0.331 0.000 1.440 153 I CB 0.373 37.956 38.000 -0.694 0.000 1.276 153 I HN 0.214 nan 8.210 nan 0.000 0.457 154 G N 0.648 109.420 108.800 -0.047 0.000 2.352 154 G HA2 0.045 4.005 3.960 -0.001 0.000 0.303 154 G HA3 0.045 4.005 3.960 -0.001 0.000 0.303 154 G C -0.345 174.586 174.900 0.051 0.000 1.593 154 G CA -0.682 44.427 45.100 0.015 0.000 0.963 154 G HN -0.072 nan 8.290 nan 0.000 0.685 155 K N 0.240 120.662 120.400 0.038 0.000 2.057 155 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 155 K C 2.463 179.066 176.600 0.004 0.000 1.050 155 K CA 1.433 57.728 56.287 0.014 0.000 0.935 155 K CB 0.021 32.526 32.500 0.009 0.000 0.715 155 K HN 0.465 nan 8.250 nan 0.000 0.439 156 K N 0.635 121.054 120.400 0.031 0.000 2.074 156 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 156 K C 2.061 178.697 176.600 0.060 0.000 1.048 156 K CA 1.417 57.727 56.287 0.037 0.000 0.926 156 K CB -0.175 32.360 32.500 0.058 0.000 0.713 156 K HN 0.037 nan 8.250 nan 0.000 0.444 157 F N 2.286 122.190 119.950 -0.075 0.000 2.084 157 F HA -0.155 4.372 4.527 -0.001 0.000 0.296 157 F C 2.514 178.239 175.800 -0.126 0.000 1.111 157 F CA 1.479 59.420 58.000 -0.098 0.000 1.224 157 F CB -0.459 38.437 39.000 -0.174 0.000 0.991 157 F HN -0.036 nan 8.300 nan 0.000 0.471 158 R N 0.933 121.303 120.500 -0.217 0.000 2.105 158 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 158 R C 1.530 177.641 176.300 -0.316 0.000 1.135 158 R CA 2.075 57.987 56.100 -0.313 0.000 0.967 158 R CB -1.227 28.986 30.300 -0.145 0.000 0.861 158 R HN 0.315 nan 8.270 nan 0.000 0.442 159 D N 0.674 120.941 120.400 -0.221 0.000 2.309 159 D HA -0.124 4.516 4.640 -0.001 0.000 0.212 159 D C 1.222 177.408 176.300 -0.190 0.000 0.968 159 D CA 0.893 54.776 54.000 -0.196 0.000 0.882 159 D CB 0.043 40.772 40.800 -0.119 0.000 0.918 159 D HN 0.474 nan 8.370 nan 0.000 0.503 160 Q N -0.331 119.333 119.800 -0.226 0.000 2.319 160 Q HA 0.207 4.546 4.340 -0.001 0.000 0.202 160 Q C 0.343 176.208 176.000 -0.225 0.000 0.896 160 Q CA -0.012 55.682 55.803 -0.183 0.000 0.942 160 Q CB 1.076 29.740 28.738 -0.124 0.000 1.083 160 Q HN 0.227 nan 8.270 nan 0.000 0.510 161 L N 1.269 122.309 121.223 -0.304 0.000 2.352 161 L HA 0.384 4.723 4.340 -0.001 0.000 0.269 161 L C -0.267 176.583 176.870 -0.033 0.000 1.034 161 L CA -0.708 54.005 54.840 -0.211 0.000 0.806 161 L CB 1.101 42.935 42.059 -0.376 0.000 1.244 161 L HN 0.102 nan 8.230 nan 0.000 0.447 162 D N -0.331 120.143 120.400 0.123 0.000 2.895 162 D HA 0.200 4.840 4.640 -0.001 0.000 0.320 162 D C 0.830 177.284 176.300 0.257 0.000 1.249 162 D CA -0.160 53.953 54.000 0.189 0.000 0.997 162 D CB 0.594 41.445 40.800 0.085 0.000 1.430 162 D HN 0.441 nan 8.370 nan 0.000 0.558 163 G N -0.456 108.465 108.800 0.202 0.000 2.485 163 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.221 163 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.221 163 G C 1.340 176.307 174.900 0.111 0.000 1.115 163 G CA 1.005 46.181 45.100 0.128 0.000 0.751 163 G HN 0.419 nan 8.290 nan 0.000 0.567 164 R N -0.923 119.651 120.500 0.124 0.000 2.083 164 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 164 R C 2.274 178.651 176.300 0.130 0.000 1.137 164 R CA 1.424 57.590 56.100 0.109 0.000 0.951 164 R CB -0.602 29.761 30.300 0.104 0.000 0.851 164 R HN 0.411 nan 8.270 nan 0.000 0.434 165 F N 1.301 121.280 119.950 0.049 0.000 2.126 165 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 165 F C 2.329 178.163 175.800 0.056 0.000 1.096 165 F CA 1.547 59.584 58.000 0.062 0.000 1.255 165 F CB -0.312 38.706 39.000 0.031 0.000 0.997 165 F HN 0.028 nan 8.300 nan 0.000 0.479 166 A N 0.138 123.084 122.820 0.209 0.000 1.877 166 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 166 A C 2.284 179.930 177.584 0.104 0.000 1.186 166 A CA 1.516 53.611 52.037 0.097 0.000 0.620 166 A CB -0.573 18.412 19.000 -0.025 0.000 0.822 166 A HN 0.232 nan 8.150 nan 0.000 0.443 167 K N -0.096 120.347 120.400 0.072 0.000 2.063 167 K HA -0.085 4.235 4.320 -0.001 0.000 0.208 167 K C 1.914 178.568 176.600 0.090 0.000 1.048 167 K CA 1.340 57.669 56.287 0.069 0.000 0.928 167 K CB -0.717 31.809 32.500 0.043 0.000 0.713 167 K HN 0.574 nan 8.250 nan 0.000 0.442 168 L N -0.928 120.311 121.223 0.028 0.000 2.072 168 L HA -0.161 4.179 4.340 -0.001 0.000 0.205 168 L C 2.484 179.331 176.870 -0.037 0.000 1.079 168 L CA 1.063 55.886 54.840 -0.027 0.000 0.752 168 L CB -0.558 41.436 42.059 -0.109 0.000 0.906 168 L HN 0.062 nan 8.230 nan 0.000 0.436 169 Y N 0.044 120.241 120.300 -0.173 0.000 2.224 169 Y HA -0.338 4.212 4.550 -0.001 0.000 0.289 169 Y C 2.850 178.747 175.900 -0.004 0.000 1.146 169 Y CA 2.012 60.027 58.100 -0.142 0.000 1.182 169 Y CB -0.192 38.138 38.460 -0.216 0.000 0.983 169 Y HN 0.209 nan 8.280 nan 0.000 0.524 170 H N -0.145 118.995 119.070 0.117 0.000 2.353 170 H HA -0.134 4.422 4.556 -0.001 0.000 0.300 170 H C 2.021 177.377 175.328 0.046 0.000 1.090 170 H CA 2.059 58.175 56.048 0.114 0.000 1.327 170 H CB 0.089 29.915 29.762 0.107 0.000 1.383 170 H HN 0.208 nan 8.280 nan 0.000 0.508 171 E N 0.349 120.593 120.200 0.073 0.000 2.150 171 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 171 E C 2.528 179.094 176.600 -0.056 0.000 0.985 171 E CA 0.506 56.910 56.400 0.006 0.000 0.814 171 E CB -0.239 29.480 29.700 0.032 0.000 0.752 171 E HN 0.530 nan 8.360 nan 0.000 0.466 172 L N 0.854 122.016 121.223 -0.101 0.000 1.989 172 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 172 L C 2.304 179.139 176.870 -0.058 0.000 1.071 172 L CA 1.501 56.261 54.840 -0.135 0.000 0.749 172 L CB -0.295 41.576 42.059 -0.313 0.000 0.890 172 L HN 0.142 nan 8.230 nan 0.000 0.431 173 E N -0.503 119.665 120.200 -0.053 0.000 2.160 173 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 173 E C 2.128 178.690 176.600 -0.064 0.000 0.991 173 E CA 0.830 57.236 56.400 0.009 0.000 0.810 173 E CB -0.057 29.600 29.700 -0.073 0.000 0.742 173 E HN 0.404 nan 8.360 nan 0.000 0.466 174 R N 0.219 120.638 120.500 -0.134 0.000 2.316 174 R HA -0.005 4.334 4.340 -0.001 0.000 0.202 174 R C 1.625 177.922 176.300 -0.005 0.000 1.029 174 R CA 0.655 56.696 56.100 -0.099 0.000 1.018 174 R CB 0.037 30.268 30.300 -0.116 0.000 0.888 174 R HN 0.062 nan 8.270 nan 0.000 0.471 175 G N 1.267 110.076 108.800 0.016 0.000 3.374 175 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.252 175 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.252 175 G C 0.540 175.511 174.900 0.119 0.000 1.326 175 G CA 0.012 45.173 45.100 0.101 0.000 1.133 175 G HN 0.242 nan 8.290 nan 0.000 0.528 176 T N -2.746 111.857 114.554 0.083 0.000 3.355 176 T HA 0.200 4.550 4.350 -0.001 0.000 0.276 176 T C 0.066 174.800 174.700 0.057 0.000 1.003 176 T CA -0.655 61.453 62.100 0.015 0.000 0.943 176 T CB 0.455 69.177 68.868 -0.244 0.000 1.158 176 T HN 0.176 nan 8.240 nan 0.000 0.513 177 D N 2.190 122.722 120.400 0.220 0.000 2.472 177 D HA 0.044 4.683 4.640 -0.001 0.000 0.237 177 D C -1.449 174.970 176.300 0.199 0.000 1.141 177 D CA -1.340 52.732 54.000 0.121 0.000 0.875 177 D CB 1.595 42.367 40.800 -0.047 0.000 1.192 177 D HN 0.025 nan 8.370 nan 0.000 0.450 178 P HA -0.109 nan 4.420 nan 0.000 0.220 178 P C 1.425 178.894 177.300 0.282 0.000 1.144 178 P CA 0.768 64.046 63.100 0.297 0.000 0.800 178 P CB 0.096 31.976 31.700 0.300 0.000 0.772 179 L N -1.532 119.782 121.223 0.151 0.000 2.551 179 L HA -0.154 4.185 4.340 -0.001 0.000 0.230 179 L C 2.212 179.232 176.870 0.249 0.000 1.163 179 L CA 0.746 55.630 54.840 0.073 0.000 0.826 179 L CB -0.794 41.191 42.059 -0.123 0.000 0.943 179 L HN 0.012 nan 8.230 nan 0.000 0.452 180 A N -0.859 122.190 122.820 0.381 0.000 2.070 180 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 180 A C 1.795 179.358 177.584 -0.036 0.000 1.159 180 A CA 1.170 53.325 52.037 0.196 0.000 0.656 180 A CB -0.598 18.470 19.000 0.113 0.000 0.800 180 A HN 0.428 nan 8.150 nan 0.000 0.453 181 Y N -1.031 119.330 120.300 0.102 0.000 2.561 181 Y HA -0.014 4.536 4.550 -0.001 0.000 0.291 181 Y C 2.206 178.116 175.900 0.016 0.000 1.141 181 Y CA 0.846 58.970 58.100 0.039 0.000 1.303 181 Y CB -0.003 38.461 38.460 0.008 0.000 1.015 181 Y HN 0.140 nan 8.280 nan 0.000 0.547 182 V N -0.896 119.086 119.914 0.114 0.000 2.326 182 V HA -0.037 4.082 4.120 -0.001 0.000 0.238 182 V C -0.007 176.130 176.094 0.072 0.000 1.038 182 V CA 1.370 63.709 62.300 0.066 0.000 1.032 182 V CB 0.079 31.902 31.823 -0.000 0.000 0.675 182 V HN 0.181 nan 8.190 nan 0.000 0.467 183 D N -1.343 119.116 120.400 0.097 0.000 2.726 183 D HA 0.185 4.824 4.640 -0.001 0.000 0.203 183 D C -2.515 173.844 176.300 0.099 0.000 1.297 183 D CA -1.165 52.897 54.000 0.104 0.000 0.863 183 D CB 2.077 42.962 40.800 0.141 0.000 1.669 183 D HN 0.024 nan 8.370 nan 0.000 0.561 184 P HA -0.021 nan 4.420 nan 0.000 0.239 184 P C 0.276 177.008 177.300 -0.947 0.000 1.184 184 P CA 0.576 63.285 63.100 -0.651 0.000 0.760 184 P CB -0.001 31.254 31.700 -0.742 0.000 0.884 185 Y N -0.747 119.478 120.300 -0.125 0.000 2.636 185 Y HA 0.276 4.825 4.550 -0.001 0.000 0.260 185 Y C 1.370 177.365 175.900 0.158 0.000 1.177 185 Y CA -0.667 57.415 58.100 -0.030 0.000 1.209 185 Y CB -0.257 38.177 38.460 -0.044 0.000 1.166 185 Y HN -0.212 nan 8.280 nan 0.000 0.531 186 L N 2.273 123.748 121.223 0.419 0.000 2.483 186 L HA 0.067 4.406 4.340 -0.001 0.000 0.275 186 L C -1.753 175.282 176.870 0.276 0.000 1.220 186 L CA -1.535 53.492 54.840 0.311 0.000 0.833 186 L CB 0.344 42.543 42.059 0.233 0.000 1.102 186 L HN -0.056 nan 8.230 nan 0.000 0.490 187 P HA 0.138 nan 4.420 nan 0.000 0.246 187 P C -0.504 176.817 177.300 0.034 0.000 1.675 187 P CA 0.489 63.647 63.100 0.096 0.000 0.908 187 P CB -0.261 31.479 31.700 0.068 0.000 1.890 188 I N -0.044 120.522 120.570 -0.008 0.000 2.488 188 I HA 0.137 4.306 4.170 -0.001 0.000 0.299 188 I C 1.804 177.881 176.117 -0.065 0.000 0.984 188 I CA -0.658 60.545 61.300 -0.162 0.000 1.250 188 I CB 1.346 38.983 38.000 -0.605 0.000 1.389 188 I HN -0.029 nan 8.210 nan 0.000 0.488 189 E N 2.284 122.443 120.200 -0.069 0.000 2.077 189 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 189 E C 2.111 178.712 176.600 0.002 0.000 0.989 189 E CA 1.933 58.322 56.400 -0.019 0.000 0.800 189 E CB 0.029 29.715 29.700 -0.022 0.000 0.746 189 E HN 0.793 nan 8.360 nan 0.000 0.452 190 S N 0.004 115.680 115.700 -0.040 0.000 2.383 190 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 190 S C 1.979 176.690 174.600 0.185 0.000 1.026 190 S CA 0.705 58.920 58.200 0.025 0.000 0.981 190 S CB -0.477 62.706 63.200 -0.028 0.000 0.818 190 S HN 0.083 nan 8.310 nan 0.000 0.472 191 F N 2.316 122.245 119.950 -0.034 0.000 2.259 191 F HA 0.248 4.774 4.527 -0.001 0.000 0.298 191 F C 2.675 178.453 175.800 -0.037 0.000 1.088 191 F CA 0.313 58.281 58.000 -0.053 0.000 1.358 191 F CB -0.903 38.063 39.000 -0.057 0.000 1.040 191 F HN 0.271 nan 8.300 nan 0.000 0.505 192 R N 0.640 121.247 120.500 0.179 0.000 2.073 192 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 192 R C 2.293 178.632 176.300 0.065 0.000 1.120 192 R CA 1.027 57.187 56.100 0.100 0.000 0.967 192 R CB -0.073 30.272 30.300 0.074 0.000 0.862 192 R HN 0.142 nan 8.270 nan 0.000 0.436 193 R N -0.047 120.490 120.500 0.061 0.000 2.152 193 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 193 R C 2.460 178.776 176.300 0.027 0.000 1.117 193 R CA 1.272 57.396 56.100 0.040 0.000 0.981 193 R CB -0.315 30.008 30.300 0.038 0.000 0.870 193 R HN 0.240 nan 8.270 nan 0.000 0.451 194 R N 1.122 121.644 120.500 0.036 0.000 2.062 194 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 194 R C 1.209 177.490 176.300 -0.031 0.000 1.136 194 R CA 1.912 58.008 56.100 -0.008 0.000 0.948 194 R CB -0.105 30.186 30.300 -0.015 0.000 0.845 194 R HN 0.127 nan 8.270 nan 0.000 0.430 195 D N 0.541 120.933 120.400 -0.013 0.000 2.117 195 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 195 D C 1.885 178.184 176.300 -0.002 0.000 0.987 195 D CA 1.024 55.018 54.000 -0.010 0.000 0.829 195 D CB -0.121 40.691 40.800 0.019 0.000 0.961 195 D HN 0.286 nan 8.370 nan 0.000 0.460 196 E N 0.923 121.128 120.200 0.008 0.000 2.072 196 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 196 E C 2.162 178.760 176.600 -0.005 0.000 0.985 196 E CA 0.783 57.188 56.400 0.008 0.000 0.801 196 E CB -0.377 29.332 29.700 0.016 0.000 0.750 196 E HN 0.211 nan 8.360 nan 0.000 0.452 197 A N 1.568 124.379 122.820 -0.015 0.000 1.883 197 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 197 A C 2.260 179.810 177.584 -0.057 0.000 1.186 197 A CA 1.897 53.913 52.037 -0.035 0.000 0.624 197 A CB -0.571 18.402 19.000 -0.046 0.000 0.822 197 A HN 0.151 nan 8.150 nan 0.000 0.444 198 R N -0.474 119.991 120.500 -0.058 0.000 2.091 198 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 198 R C 1.934 178.220 176.300 -0.024 0.000 1.136 198 R CA 1.927 57.994 56.100 -0.055 0.000 0.959 198 R CB -0.346 29.924 30.300 -0.049 0.000 0.856 198 R HN 0.573 nan 8.270 nan 0.000 0.437 199 N N -0.581 118.113 118.700 -0.011 0.000 2.166 199 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 199 N C 1.543 177.058 175.510 0.009 0.000 1.019 199 N CA 1.469 54.522 53.050 0.004 0.000 0.856 199 N CB -0.420 38.072 38.487 0.009 0.000 0.993 199 N HN 0.382 nan 8.380 nan 0.000 0.426 200 G N 0.265 109.064 108.800 -0.002 0.000 2.408 200 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 200 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 200 G C 1.468 176.371 174.900 0.005 0.000 1.150 200 G CA 0.391 45.493 45.100 0.004 0.000 0.776 200 G HN 0.224 nan 8.290 nan 0.000 0.542 201 L N 0.294 121.498 121.223 -0.030 0.000 2.056 201 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 201 L C 2.981 179.903 176.870 0.088 0.000 1.078 201 L CA 0.423 55.243 54.840 -0.033 0.000 0.749 201 L CB -0.429 41.560 42.059 -0.117 0.000 0.901 201 L HN 0.082 nan 8.230 nan 0.000 0.433 202 V N 0.097 120.048 119.914 0.062 0.000 2.407 202 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 202 V C 2.726 178.870 176.094 0.084 0.000 1.055 202 V CA 1.789 64.132 62.300 0.071 0.000 1.049 202 V CB -0.967 30.877 31.823 0.035 0.000 0.662 202 V HN 0.482 nan 8.190 nan 0.000 0.455 203 A N -0.308 122.555 122.820 0.072 0.000 1.930 203 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 203 A C 2.216 179.863 177.584 0.105 0.000 1.175 203 A CA 1.457 53.538 52.037 0.074 0.000 0.627 203 A CB -0.459 18.574 19.000 0.055 0.000 0.815 203 A HN 0.497 nan 8.150 nan 0.000 0.443 204 L N -0.537 120.767 121.223 0.135 0.000 2.083 204 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 204 L C 2.437 179.447 176.870 0.233 0.000 1.083 204 L CA 0.986 55.936 54.840 0.184 0.000 0.752 204 L CB -0.431 41.775 42.059 0.246 0.000 0.899 204 L HN 0.253 nan 8.230 nan 0.000 0.433 205 V N -0.258 119.821 119.914 0.274 0.000 2.548 205 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 205 V C 2.663 178.874 176.094 0.196 0.000 1.055 205 V CA 1.502 63.991 62.300 0.314 0.000 1.065 205 V CB -0.580 31.424 31.823 0.303 0.000 0.681 205 V HN 0.443 nan 8.190 nan 0.000 0.462 206 A N -0.048 122.852 122.820 0.135 0.000 1.930 206 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 206 A C 1.991 179.633 177.584 0.096 0.000 1.175 206 A CA 1.841 53.934 52.037 0.094 0.000 0.627 206 A CB -0.508 18.533 19.000 0.068 0.000 0.815 206 A HN 0.522 nan 8.150 nan 0.000 0.443 207 D N 0.179 120.642 120.400 0.104 0.000 2.117 207 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 207 D C 1.895 178.255 176.300 0.100 0.000 0.987 207 D CA 1.193 55.248 54.000 0.090 0.000 0.829 207 D CB -0.342 40.510 40.800 0.086 0.000 0.961 207 D HN 0.522 nan 8.370 nan 0.000 0.460 208 I N 0.560 121.213 120.570 0.137 0.000 2.179 208 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 208 I C 2.550 178.751 176.117 0.140 0.000 1.088 208 I CA 0.846 62.237 61.300 0.151 0.000 1.357 208 I CB -0.199 37.945 38.000 0.241 0.000 1.051 208 I HN -0.041 nan 8.210 nan 0.000 0.409 209 M N 0.317 120.001 119.600 0.141 0.000 2.065 209 M HA -0.239 4.241 4.480 -0.001 0.000 0.259 209 M C 2.098 178.447 176.300 0.081 0.000 1.069 209 M CA 1.863 57.228 55.300 0.108 0.000 1.110 209 M CB -0.670 31.983 32.600 0.089 0.000 1.328 209 M HN 0.274 nan 8.290 nan 0.000 0.405 210 N N 0.468 119.211 118.700 0.072 0.000 2.069 210 N HA -0.117 4.622 4.740 -0.001 0.000 0.191 210 N C 1.823 177.365 175.510 0.053 0.000 1.031 210 N CA 1.838 54.921 53.050 0.056 0.000 0.852 210 N CB -0.864 37.653 38.487 0.050 0.000 1.018 210 N HN 0.475 nan 8.380 nan 0.000 0.423 211 G N 1.488 110.323 108.800 0.060 0.000 2.440 211 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 211 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 211 G C 1.725 176.656 174.900 0.052 0.000 1.154 211 G CA 0.477 45.609 45.100 0.052 0.000 0.767 211 G HN 0.323 nan 8.290 nan 0.000 0.552 212 R N -0.259 120.280 120.500 0.064 0.000 2.090 212 R HA 0.125 4.464 4.340 -0.001 0.000 0.228 212 R C 2.567 178.898 176.300 0.050 0.000 1.110 212 R CA 0.811 56.948 56.100 0.062 0.000 0.973 212 R CB -0.330 30.018 30.300 0.080 0.000 0.869 212 R HN 0.384 nan 8.270 nan 0.000 0.440 213 I N 0.706 121.305 120.570 0.049 0.000 2.179 213 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 213 I C 2.649 178.786 176.117 0.032 0.000 1.088 213 I CA 1.275 62.598 61.300 0.039 0.000 1.357 213 I CB -0.437 37.586 38.000 0.037 0.000 1.051 213 I HN 0.169 nan 8.210 nan 0.000 0.409 214 A N 1.471 124.310 122.820 0.032 0.000 1.845 214 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 214 A C 1.049 178.648 177.584 0.025 0.000 1.195 214 A CA 1.810 53.863 52.037 0.027 0.000 0.616 214 A CB -0.577 18.439 19.000 0.027 0.000 0.832 214 A HN 0.613 nan 8.150 nan 0.000 0.443 215 N N -0.699 118.017 118.700 0.028 0.000 2.682 215 N HA 0.264 5.003 4.740 -0.001 0.000 0.252 215 N C -3.042 172.485 175.510 0.028 0.000 1.081 215 N CA -1.331 51.734 53.050 0.025 0.000 0.844 215 N CB 1.660 40.160 38.487 0.022 0.000 1.167 215 N HN 0.200 nan 8.380 nan 0.000 0.523 216 P HA 0.324 nan 4.420 nan 0.000 0.263 216 P C -1.919 175.396 177.300 0.025 0.000 1.448 216 P CA -0.470 62.648 63.100 0.030 0.000 0.983 216 P CB -0.151 31.567 31.700 0.031 0.000 1.481 217 P HA 0.337 nan 4.420 nan 0.000 0.270 217 P C 0.531 177.841 177.300 0.016 0.000 1.216 217 P CA 1.367 64.477 63.100 0.017 0.000 0.788 217 P CB -0.076 31.633 31.700 0.014 0.000 0.883 218 T N -2.652 111.910 114.554 0.013 0.000 2.582 218 T HA 0.365 4.715 4.350 -0.001 0.000 0.208 218 T C 0.284 174.990 174.700 0.011 0.000 2.129 218 T CA 0.028 62.135 62.100 0.012 0.000 0.998 218 T CB -1.204 67.672 68.868 0.015 0.000 2.404 218 T HN 0.273 nan 8.240 nan 0.000 0.352 219 D N 0.045 120.451 120.400 0.010 0.000 2.395 219 D HA 0.587 5.226 4.640 -0.001 0.000 0.250 219 D C 1.398 177.705 176.300 0.011 0.000 1.203 219 D CA 1.805 55.810 54.000 0.009 0.000 0.872 219 D CB -1.665 39.140 40.800 0.007 0.000 0.941 219 D HN 2.210 nan 8.370 nan 0.000 0.504 220 K N -0.788 119.620 120.400 0.013 0.000 3.069 220 K HA -0.056 4.263 4.320 -0.001 0.000 0.267 220 K C 0.783 177.393 176.600 0.016 0.000 1.082 220 K CA 1.570 57.866 56.287 0.015 0.000 0.782 220 K CB -3.037 29.471 32.500 0.013 0.000 1.230 220 K HN 1.865 nan 8.250 nan 0.000 0.488 221 S N -4.062 111.647 115.700 0.016 0.000 2.880 221 S HA 0.800 5.269 4.470 -0.001 0.000 0.308 221 S C 1.148 175.759 174.600 0.019 0.000 1.195 221 S CA 0.898 59.108 58.200 0.016 0.000 0.866 221 S CB 1.018 64.226 63.200 0.012 0.000 1.254 221 S HN 2.111 nan 8.310 nan 0.000 0.571 222 D N -1.011 119.400 120.400 0.018 0.000 2.946 222 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 222 D C 0.151 176.468 176.300 0.028 0.000 1.068 222 D CA 1.405 55.417 54.000 0.020 0.000 1.011 222 D CB -2.226 38.584 40.800 0.018 0.000 1.105 222 D HN 0.825 nan 8.370 nan 0.000 0.425 223 R N 1.092 121.611 120.500 0.030 0.000 2.485 223 R HA 0.436 4.776 4.340 -0.001 0.000 0.304 223 R C 0.460 176.784 176.300 0.040 0.000 0.934 223 R CA 0.782 56.906 56.100 0.039 0.000 1.102 223 R CB 0.193 30.516 30.300 0.039 0.000 0.906 223 R HN 0.851 nan 8.270 nan 0.000 0.407 224 D N 2.271 122.699 120.400 0.047 0.000 2.539 224 D HA 0.005 4.645 4.640 -0.001 0.000 0.280 224 D C 1.029 177.353 176.300 0.039 0.000 1.208 224 D CA -0.668 53.354 54.000 0.036 0.000 1.088 224 D CB 0.326 41.146 40.800 0.034 0.000 1.149 224 D HN 0.369 nan 8.370 nan 0.000 0.596 225 M N -0.831 118.777 119.600 0.013 0.000 2.159 225 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 225 M C 1.701 178.069 176.300 0.113 0.000 1.063 225 M CA 1.203 56.533 55.300 0.049 0.000 1.110 225 M CB -0.185 32.417 32.600 0.003 0.000 1.374 225 M HN 0.433 nan 8.290 nan 0.000 0.411 226 L N 0.778 122.066 121.223 0.108 0.000 2.056 226 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 226 L C 1.669 178.608 176.870 0.115 0.000 1.078 226 L CA 1.981 56.923 54.840 0.171 0.000 0.749 226 L CB -0.904 41.248 42.059 0.154 0.000 0.901 226 L HN 0.261 nan 8.230 nan 0.000 0.433 227 D N -0.708 119.751 120.400 0.097 0.000 2.123 227 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 227 D C 2.297 178.649 176.300 0.086 0.000 0.992 227 D CA 1.729 55.780 54.000 0.085 0.000 0.833 227 D CB -0.187 40.655 40.800 0.071 0.000 0.954 227 D HN 0.304 nan 8.370 nan 0.000 0.455 228 V N 1.115 121.084 119.914 0.093 0.000 2.307 228 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 228 V C 2.687 178.866 176.094 0.141 0.000 1.045 228 V CA 1.113 63.478 62.300 0.107 0.000 1.024 228 V CB -0.513 31.378 31.823 0.113 0.000 0.651 228 V HN 0.174 nan 8.190 nan 0.000 0.449 229 L N -0.663 120.645 121.223 0.141 0.000 2.046 229 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 229 L C 2.404 179.395 176.870 0.200 0.000 1.077 229 L CA 1.579 56.527 54.840 0.181 0.000 0.747 229 L CB -0.539 41.521 42.059 0.002 0.000 0.896 229 L HN 0.251 nan 8.230 nan 0.000 0.432 230 I N 0.193 120.835 120.570 0.119 0.000 2.208 230 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 230 I C 2.631 178.794 176.117 0.077 0.000 1.097 230 I CA 1.351 62.706 61.300 0.092 0.000 1.363 230 I CB -0.387 37.658 38.000 0.076 0.000 1.051 230 I HN 0.214 nan 8.210 nan 0.000 0.413 231 A N 0.212 123.079 122.820 0.078 0.000 2.168 231 A HA 0.052 4.371 4.320 -0.001 0.000 0.215 231 A C 1.119 178.730 177.584 0.045 0.000 1.152 231 A CA 0.254 52.325 52.037 0.055 0.000 0.716 231 A CB -0.509 18.524 19.000 0.055 0.000 0.794 231 A HN 0.164 nan 8.150 nan 0.000 0.465 232 V N 1.529 121.484 119.914 0.069 0.000 2.446 232 V HA 0.154 4.274 4.120 -0.001 0.000 0.276 232 V C 0.081 176.124 176.094 -0.084 0.000 1.030 232 V CA 0.239 62.552 62.300 0.022 0.000 1.033 232 V CB 0.482 32.361 31.823 0.093 0.000 0.993 232 V HN 0.346 nan 8.190 nan 0.000 0.477 233 K N 3.526 123.879 120.400 -0.078 0.000 2.156 233 K HA 0.793 5.112 4.320 -0.001 0.000 0.250 233 K C 0.202 176.726 176.600 -0.125 0.000 0.955 233 K CA -0.202 56.026 56.287 -0.098 0.000 0.855 233 K CB 1.700 34.169 32.500 -0.052 0.000 1.101 233 K HN 0.756 nan 8.250 nan 0.000 0.434 234 A N 0.839 123.581 122.820 -0.131 0.000 2.249 234 A HA 0.143 4.462 4.320 -0.001 0.000 0.281 234 A C 0.961 178.501 177.584 -0.073 0.000 1.127 234 A CA 0.150 52.115 52.037 -0.120 0.000 0.833 234 A CB -0.052 18.878 19.000 -0.117 0.000 1.140 234 A HN 0.908 nan 8.150 nan 0.000 0.502 235 E N -1.014 119.151 120.200 -0.058 0.000 2.209 235 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 235 E C 1.182 177.762 176.600 -0.033 0.000 0.993 235 E CA 1.757 58.134 56.400 -0.039 0.000 0.819 235 E CB -0.648 29.033 29.700 -0.031 0.000 0.745 235 E HN 0.691 nan 8.360 nan 0.000 0.477 236 T N -3.982 110.550 114.554 -0.037 0.000 3.081 236 T HA 0.394 4.744 4.350 -0.001 0.000 0.250 236 T C 1.527 176.210 174.700 -0.029 0.000 1.100 236 T CA 0.316 62.398 62.100 -0.030 0.000 1.038 236 T CB 0.643 69.494 68.868 -0.029 0.000 0.962 236 T HN 0.461 nan 8.240 nan 0.000 0.516 237 G N 0.612 109.391 108.800 -0.035 0.000 2.213 237 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.226 237 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.226 237 G C 0.220 175.098 174.900 -0.036 0.000 0.992 237 G CA -0.046 45.036 45.100 -0.030 0.000 0.632 237 G HN 0.680 nan 8.290 nan 0.000 0.511 238 T N 3.447 117.974 114.554 -0.044 0.000 2.919 238 T HA 0.478 4.828 4.350 -0.001 0.000 0.302 238 T C -2.118 172.541 174.700 -0.069 0.000 1.031 238 T CA -0.370 61.701 62.100 -0.047 0.000 1.127 238 T CB 1.425 70.264 68.868 -0.048 0.000 0.952 238 T HN 0.066 nan 8.240 nan 0.000 0.540 239 P HA 0.134 nan 4.420 nan 0.000 0.265 239 P C 0.544 177.753 177.300 -0.151 0.000 1.193 239 P CA -0.118 62.935 63.100 -0.079 0.000 0.765 239 P CB 0.589 32.268 31.700 -0.035 0.000 0.823 240 R N 2.619 122.947 120.500 -0.287 0.000 2.093 240 R HA 0.063 4.403 4.340 -0.001 0.000 0.224 240 R C 0.005 175.965 176.300 -0.566 0.000 1.101 240 R CA 0.962 56.748 56.100 -0.523 0.000 0.979 240 R CB 0.015 29.798 30.300 -0.862 0.000 0.877 240 R HN 0.329 nan 8.270 nan 0.000 0.441 241 F N 0.786 120.697 119.950 -0.065 0.000 2.436 241 F HA 0.299 4.825 4.527 -0.001 0.000 0.340 241 F C 0.505 176.254 175.800 -0.086 0.000 1.113 241 F CA -1.160 56.782 58.000 -0.097 0.000 1.022 241 F CB 1.693 40.606 39.000 -0.145 0.000 1.128 241 F HN -0.034 nan 8.300 nan 0.000 0.466 242 S N 1.352 117.119 115.700 0.113 0.000 2.655 242 S HA 0.613 5.083 4.470 -0.001 0.000 0.265 242 S C 1.121 175.723 174.600 0.005 0.000 1.240 242 S CA -0.230 57.993 58.200 0.038 0.000 0.986 242 S CB 1.317 64.529 63.200 0.020 0.000 0.985 242 S HN 0.770 nan 8.310 nan 0.000 0.562 243 A N 0.152 122.970 122.820 -0.004 0.000 1.969 243 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 243 A C 1.747 179.302 177.584 -0.049 0.000 1.169 243 A CA 1.833 53.856 52.037 -0.023 0.000 0.635 243 A CB -1.328 17.682 19.000 0.016 0.000 0.810 243 A HN 0.995 nan 8.150 nan 0.000 0.445 244 D N -0.438 119.943 120.400 -0.031 0.000 2.097 244 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 244 D C 1.877 178.130 176.300 -0.080 0.000 0.984 244 D CA 1.624 55.602 54.000 -0.036 0.000 0.826 244 D CB -0.126 40.664 40.800 -0.016 0.000 0.973 244 D HN 0.597 nan 8.370 nan 0.000 0.460 245 E N -0.125 120.022 120.200 -0.089 0.000 2.051 245 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 245 E C 2.384 178.800 176.600 -0.306 0.000 0.991 245 E CA 0.885 57.195 56.400 -0.151 0.000 0.799 245 E CB -0.081 29.574 29.700 -0.076 0.000 0.748 245 E HN 0.442 nan 8.360 nan 0.000 0.449 246 I N 0.975 121.330 120.570 -0.359 0.000 2.142 246 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 246 I C 2.460 178.150 176.117 -0.710 0.000 1.078 246 I CA 1.246 62.160 61.300 -0.643 0.000 1.343 246 I CB -0.482 37.160 38.000 -0.596 0.000 1.046 246 I HN 0.116 nan 8.210 nan 0.000 0.405 247 T N 0.549 114.883 114.554 -0.366 0.000 2.684 247 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 247 T C 1.935 176.611 174.700 -0.041 0.000 1.036 247 T CA 1.556 63.579 62.100 -0.128 0.000 1.148 247 T CB -0.855 68.029 68.868 0.026 0.000 0.863 247 T HN 0.597 nan 8.240 nan 0.000 0.436 248 G N 1.052 109.804 108.800 -0.080 0.000 2.469 248 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 248 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 248 G C 1.547 176.421 174.900 -0.043 0.000 1.136 248 G CA 1.055 46.139 45.100 -0.027 0.000 0.759 248 G HN 0.475 nan 8.290 nan 0.000 0.562 249 M N -0.770 118.730 119.600 -0.167 0.000 2.156 249 M HA 0.107 4.587 4.480 -0.001 0.000 0.264 249 M C 2.172 178.525 176.300 0.087 0.000 1.067 249 M CA 1.167 56.377 55.300 -0.151 0.000 1.131 249 M CB -0.078 32.331 32.600 -0.317 0.000 1.368 249 M HN 0.138 nan 8.290 nan 0.000 0.416 250 F N 1.050 120.971 119.950 -0.047 0.000 2.134 250 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 250 F C 2.243 178.163 175.800 0.200 0.000 1.097 250 F CA 1.039 59.055 58.000 0.027 0.000 1.264 250 F CB -1.280 37.736 39.000 0.027 0.000 1.001 250 F HN 0.171 nan 8.300 nan 0.000 0.479 251 I N -0.536 120.322 120.570 0.479 0.000 2.163 251 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 251 I C 2.384 178.827 176.117 0.542 0.000 1.085 251 I CA 1.558 63.205 61.300 0.578 0.000 1.347 251 I CB -0.622 37.613 38.000 0.391 0.000 1.044 251 I HN 0.013 nan 8.210 nan 0.000 0.408 252 S N 0.516 116.395 115.700 0.298 0.000 2.382 252 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 252 S C 1.978 176.648 174.600 0.118 0.000 1.027 252 S CA 1.456 59.702 58.200 0.075 0.000 0.991 252 S CB -0.269 62.667 63.200 -0.440 0.000 0.823 252 S HN 0.358 nan 8.310 nan 0.000 0.469 253 M N 1.178 120.825 119.600 0.079 0.000 2.175 253 M HA -0.013 4.467 4.480 -0.001 0.000 0.264 253 M C 2.117 178.535 176.300 0.197 0.000 1.063 253 M CA 1.282 56.569 55.300 -0.020 0.000 1.119 253 M CB -0.444 32.138 32.600 -0.030 0.000 1.377 253 M HN 0.419 nan 8.290 nan 0.000 0.415 254 M N -2.484 117.289 119.600 0.288 0.000 2.371 254 M HA 0.184 4.663 4.480 -0.001 0.000 0.246 254 M C 1.511 178.055 176.300 0.407 0.000 1.103 254 M CA 0.393 55.850 55.300 0.262 0.000 1.010 254 M CB -0.400 32.256 32.600 0.093 0.000 1.457 254 M HN 0.026 nan 8.290 nan 0.000 0.486 255 F N 2.765 123.020 119.950 0.509 0.000 2.031 255 F HA -0.048 4.478 4.527 -0.001 0.000 0.295 255 F C 2.608 178.734 175.800 0.543 0.000 1.133 255 F CA 2.365 60.739 58.000 0.624 0.000 1.188 255 F CB -0.385 38.975 39.000 0.599 0.000 0.974 255 F HN 0.236 nan 8.300 nan 0.000 0.473 256 A N 0.201 123.448 122.820 0.712 0.000 1.903 256 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 256 A C 2.383 180.075 177.584 0.179 0.000 1.191 256 A CA 2.129 54.447 52.037 0.468 0.000 0.638 256 A CB -1.900 17.245 19.000 0.242 0.000 0.823 256 A HN 0.564 nan 8.150 nan 0.000 0.451 257 G N -2.561 106.329 108.800 0.151 0.000 2.572 257 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 257 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 257 G C 1.444 176.369 174.900 0.043 0.000 1.133 257 G CA 0.979 46.125 45.100 0.077 0.000 0.791 257 G HN 0.755 nan 8.290 nan 0.000 0.538 258 H N 1.284 120.350 119.070 -0.006 0.000 2.266 258 H HA -0.134 4.421 4.556 -0.001 0.000 0.308 258 H C 2.539 177.838 175.328 -0.049 0.000 1.057 258 H CA 1.815 57.838 56.048 -0.041 0.000 1.330 258 H CB -0.276 29.440 29.762 -0.075 0.000 1.400 258 H HN 0.610 nan 8.280 nan 0.000 0.503 259 H N -0.113 118.851 119.070 -0.176 0.000 2.387 259 H HA -0.108 4.448 4.556 -0.001 0.000 0.299 259 H C 2.195 177.452 175.328 -0.119 0.000 1.099 259 H CA 2.314 58.258 56.048 -0.174 0.000 1.315 259 H CB -0.674 29.016 29.762 -0.119 0.000 1.380 259 H HN 0.371 nan 8.280 nan 0.000 0.513 260 T N -1.995 112.096 114.554 -0.771 0.000 2.737 260 T HA -0.109 4.240 4.350 -0.001 0.000 0.265 260 T C 2.216 176.785 174.700 -0.218 0.000 1.038 260 T CA 1.187 63.005 62.100 -0.470 0.000 1.144 260 T CB -0.704 67.912 68.868 -0.420 0.000 0.866 260 T HN 0.389 nan 8.240 nan 0.000 0.434 261 S N 1.390 116.980 115.700 -0.184 0.000 2.383 261 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 261 S C 2.385 176.884 174.600 -0.169 0.000 1.026 261 S CA 1.083 59.212 58.200 -0.118 0.000 0.981 261 S CB -0.609 62.559 63.200 -0.053 0.000 0.818 261 S HN 0.636 nan 8.310 nan 0.000 0.472 262 S N 1.360 116.920 115.700 -0.233 0.000 2.348 262 S HA -0.067 4.402 4.470 -0.001 0.000 0.221 262 S C 2.116 176.627 174.600 -0.148 0.000 1.033 262 S CA 1.613 59.697 58.200 -0.194 0.000 1.010 262 S CB -0.897 62.129 63.200 -0.290 0.000 0.891 262 S HN 0.573 nan 8.310 nan 0.000 0.442 263 G N -0.030 108.716 108.800 -0.089 0.000 2.408 263 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.217 263 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.217 263 G C 1.503 176.430 174.900 0.046 0.000 1.150 263 G CA 1.413 46.521 45.100 0.014 0.000 0.776 263 G HN 0.570 nan 8.290 nan 0.000 0.542 264 T N 1.471 116.011 114.554 -0.024 0.000 2.867 264 T HA 0.100 4.450 4.350 -0.001 0.000 0.268 264 T C 2.783 177.421 174.700 -0.103 0.000 1.057 264 T CA 1.262 63.353 62.100 -0.015 0.000 1.136 264 T CB -0.213 68.622 68.868 -0.054 0.000 0.874 264 T HN 0.358 nan 8.240 nan 0.000 0.466 265 A N 1.334 123.994 122.820 -0.267 0.000 1.898 265 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 265 A C 2.608 179.771 177.584 -0.701 0.000 1.181 265 A CA 1.745 53.492 52.037 -0.483 0.000 0.620 265 A CB -0.846 17.556 19.000 -0.996 0.000 0.819 265 A HN 0.419 nan 8.150 nan 0.000 0.442 266 S N -1.174 114.105 115.700 -0.702 0.000 2.353 266 S HA -0.225 4.244 4.470 -0.001 0.000 0.222 266 S C 1.604 175.984 174.600 -0.366 0.000 1.035 266 S CA 1.566 59.526 58.200 -0.399 0.000 1.025 266 S CB -0.542 62.483 63.200 -0.292 0.000 0.902 266 S HN 0.780 nan 8.310 nan 0.000 0.440 267 W N 1.643 122.806 121.300 -0.228 0.000 2.425 267 W HA -0.056 4.603 4.660 -0.001 0.000 0.277 267 W C 2.692 179.074 176.519 -0.228 0.000 1.231 267 W CA 0.920 58.107 57.345 -0.262 0.000 1.248 267 W CB -0.811 28.474 29.460 -0.292 0.000 1.117 267 W HN 0.216 nan 8.180 nan 0.000 0.568 268 T N 0.925 115.445 114.554 -0.057 0.000 2.708 268 T HA -0.215 4.135 4.350 -0.001 0.000 0.266 268 T C 1.868 176.374 174.700 -0.324 0.000 1.037 268 T CA 1.216 63.172 62.100 -0.240 0.000 1.146 268 T CB -0.579 67.952 68.868 -0.562 0.000 0.865 268 T HN 0.064 nan 8.240 nan 0.000 0.435 269 L N 0.444 121.519 121.223 -0.246 0.000 2.017 269 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 269 L C 2.398 179.110 176.870 -0.264 0.000 1.073 269 L CA 1.558 56.287 54.840 -0.184 0.000 0.745 269 L CB -0.411 41.662 42.059 0.023 0.000 0.894 269 L HN 0.323 nan 8.230 nan 0.000 0.432 270 I N -0.319 120.077 120.570 -0.290 0.000 2.163 270 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 270 I C 2.495 178.462 176.117 -0.249 0.000 1.085 270 I CA 1.239 62.308 61.300 -0.385 0.000 1.347 270 I CB -0.330 37.373 38.000 -0.495 0.000 1.044 270 I HN 0.298 nan 8.210 nan 0.000 0.408 271 E N 0.598 120.697 120.200 -0.167 0.000 2.150 271 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 271 E C 2.338 178.730 176.600 -0.348 0.000 0.985 271 E CA 0.993 57.212 56.400 -0.302 0.000 0.814 271 E CB -0.194 29.255 29.700 -0.420 0.000 0.752 271 E HN 0.519 nan 8.360 nan 0.000 0.466 272 L N 0.008 121.065 121.223 -0.277 0.000 2.056 272 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 272 L C 2.614 179.424 176.870 -0.101 0.000 1.078 272 L CA 0.995 55.696 54.840 -0.232 0.000 0.749 272 L CB -0.324 41.423 42.059 -0.521 0.000 0.901 272 L HN 0.124 nan 8.230 nan 0.000 0.433 273 M N -1.068 118.449 119.600 -0.138 0.000 2.175 273 M HA -0.164 4.316 4.480 -0.001 0.000 0.264 273 M C 2.308 178.586 176.300 -0.036 0.000 1.063 273 M CA 1.520 56.843 55.300 0.039 0.000 1.119 273 M CB -0.358 32.226 32.600 -0.028 0.000 1.377 273 M HN 0.116 nan 8.290 nan 0.000 0.415 274 R N -0.555 119.834 120.500 -0.185 0.000 2.189 274 R HA -0.040 4.300 4.340 -0.001 0.000 0.223 274 R C 0.120 176.063 176.300 -0.595 0.000 1.092 274 R CA 0.724 56.607 56.100 -0.361 0.000 0.989 274 R CB 0.008 30.043 30.300 -0.442 0.000 0.876 274 R HN 0.432 nan 8.270 nan 0.000 0.457 275 H N -0.064 118.977 119.070 -0.048 0.000 2.569 275 H HA 0.237 4.793 4.556 -0.001 0.000 0.247 275 H C 0.338 175.754 175.328 0.146 0.000 1.346 275 H CA -0.466 55.614 56.048 0.052 0.000 1.502 275 H CB 0.874 30.674 29.762 0.064 0.000 1.512 275 H HN -0.044 nan 8.280 nan 0.000 0.502 276 R N 0.993 121.610 120.500 0.196 0.000 2.139 276 R HA -0.127 4.212 4.340 -0.001 0.000 0.243 276 R C 1.324 177.745 176.300 0.202 0.000 1.145 276 R CA 1.184 57.408 56.100 0.206 0.000 0.976 276 R CB -0.203 30.159 30.300 0.102 0.000 0.866 276 R HN 0.655 nan 8.270 nan 0.000 0.449 277 D N 0.473 120.991 120.400 0.198 0.000 2.117 277 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 277 D C 1.635 178.056 176.300 0.203 0.000 0.982 277 D CA 1.354 55.456 54.000 0.170 0.000 0.828 277 D CB -0.357 40.536 40.800 0.155 0.000 0.967 277 D HN 0.159 nan 8.370 nan 0.000 0.464 278 A N -0.005 122.980 122.820 0.276 0.000 1.929 278 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 278 A C 2.221 179.985 177.584 0.301 0.000 1.176 278 A CA 0.943 53.150 52.037 0.283 0.000 0.628 278 A CB -1.086 18.165 19.000 0.419 0.000 0.816 278 A HN 0.266 nan 8.150 nan 0.000 0.444 279 Y N 0.886 121.279 120.300 0.154 0.000 2.145 279 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 279 Y C 2.727 178.697 175.900 0.116 0.000 1.145 279 Y CA 0.907 59.083 58.100 0.127 0.000 1.148 279 Y CB -1.030 37.500 38.460 0.116 0.000 0.981 279 Y HN 0.317 nan 8.280 nan 0.000 0.507 280 A N 0.146 123.100 122.820 0.223 0.000 1.933 280 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 280 A C 2.517 180.176 177.584 0.126 0.000 1.175 280 A CA 1.994 54.088 52.037 0.094 0.000 0.628 280 A CB -1.332 17.697 19.000 0.048 0.000 0.814 280 A HN 0.517 nan 8.150 nan 0.000 0.444 281 A N -0.581 122.327 122.820 0.146 0.000 1.902 281 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 281 A C 2.228 179.892 177.584 0.133 0.000 1.181 281 A CA 1.752 53.861 52.037 0.120 0.000 0.623 281 A CB -0.898 18.169 19.000 0.111 0.000 0.818 281 A HN 0.372 nan 8.150 nan 0.000 0.443 282 V N 0.702 120.723 119.914 0.178 0.000 2.295 282 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 282 V C 2.461 178.670 176.094 0.191 0.000 1.049 282 V CA 1.767 64.174 62.300 0.179 0.000 1.024 282 V CB -0.658 31.282 31.823 0.195 0.000 0.648 282 V HN 0.511 nan 8.190 nan 0.000 0.447 283 I N 0.319 121.024 120.570 0.225 0.000 2.127 283 I HA -0.218 3.952 4.170 -0.001 0.000 0.241 283 I C 2.337 178.528 176.117 0.123 0.000 1.075 283 I CA 1.749 63.160 61.300 0.184 0.000 1.334 283 I CB -1.498 36.587 38.000 0.142 0.000 1.040 283 I HN 0.330 nan 8.210 nan 0.000 0.405 284 D N 0.593 121.053 120.400 0.099 0.000 2.116 284 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 284 D C 2.138 178.485 176.300 0.079 0.000 0.998 284 D CA 1.388 55.433 54.000 0.075 0.000 0.836 284 D CB -0.233 40.604 40.800 0.062 0.000 0.951 284 D HN 0.470 nan 8.370 nan 0.000 0.449 285 E N 0.196 120.449 120.200 0.088 0.000 2.051 285 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 285 E C 2.324 178.981 176.600 0.094 0.000 0.991 285 E CA 0.632 57.080 56.400 0.079 0.000 0.799 285 E CB -0.118 29.631 29.700 0.081 0.000 0.748 285 E HN 0.216 nan 8.360 nan 0.000 0.449 286 L N 1.052 122.356 121.223 0.136 0.000 1.994 286 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 286 L C 2.323 179.313 176.870 0.200 0.000 1.071 286 L CA 1.404 56.364 54.840 0.200 0.000 0.745 286 L CB -0.511 41.663 42.059 0.192 0.000 0.892 286 L HN 0.178 nan 8.230 nan 0.000 0.431 287 D N -0.277 120.200 120.400 0.129 0.000 2.117 287 D HA -0.225 4.415 4.640 -0.001 0.000 0.197 287 D C 2.035 178.391 176.300 0.092 0.000 0.987 287 D CA 1.246 55.307 54.000 0.102 0.000 0.829 287 D CB -0.055 40.786 40.800 0.068 0.000 0.961 287 D HN 0.396 nan 8.370 nan 0.000 0.460 288 E N -0.103 120.139 120.200 0.070 0.000 2.047 288 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 288 E C 2.180 178.792 176.600 0.021 0.000 0.987 288 E CA 0.298 56.725 56.400 0.046 0.000 0.799 288 E CB -0.012 29.711 29.700 0.040 0.000 0.752 288 E HN 0.026 nan 8.360 nan 0.000 0.449 289 L N -0.019 121.195 121.223 -0.016 0.000 1.976 289 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 289 L C 1.815 178.476 176.870 -0.348 0.000 1.071 289 L CA 1.699 56.427 54.840 -0.187 0.000 0.746 289 L CB -0.473 41.404 42.059 -0.303 0.000 0.890 289 L HN 0.243 nan 8.230 nan 0.000 0.432 290 Y N -0.595 119.557 120.300 -0.247 0.000 2.632 290 Y HA 0.029 4.578 4.550 -0.001 0.000 0.301 290 Y C 2.165 178.066 175.900 0.001 0.000 1.172 290 Y CA 0.659 58.680 58.100 -0.132 0.000 1.328 290 Y CB -0.755 37.666 38.460 -0.064 0.000 1.016 290 Y HN 0.226 nan 8.280 nan 0.000 0.529 291 G N -0.188 108.667 108.800 0.092 0.000 2.744 291 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.211 291 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.211 291 G C 1.047 175.987 174.900 0.066 0.000 1.143 291 G CA 0.797 45.943 45.100 0.077 0.000 0.788 291 G HN 0.474 nan 8.290 nan 0.000 0.534 292 D N -0.777 119.670 120.400 0.079 0.000 2.349 292 D HA 0.161 4.800 4.640 -0.001 0.000 0.215 292 D C 1.772 178.094 176.300 0.036 0.000 1.016 292 D CA 0.528 54.562 54.000 0.056 0.000 0.870 292 D CB -0.525 40.318 40.800 0.071 0.000 0.917 292 D HN 0.354 nan 8.370 nan 0.000 0.524 293 G N 0.181 109.032 108.800 0.085 0.000 2.162 293 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 293 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 293 G C 0.242 175.173 174.900 0.052 0.000 0.976 293 G CA -0.111 45.031 45.100 0.070 0.000 0.655 293 G HN 0.311 nan 8.290 nan 0.000 0.533 294 R N 0.911 121.440 120.500 0.048 0.000 2.560 294 R HA 0.599 4.938 4.340 -0.001 0.000 0.270 294 R C 1.184 177.602 176.300 0.197 0.000 1.074 294 R CA 0.229 56.276 56.100 -0.090 0.000 1.140 294 R CB 0.848 30.790 30.300 -0.596 0.000 1.073 294 R HN 0.655 nan 8.270 nan 0.000 0.527 295 S N -0.603 115.196 115.700 0.165 0.000 2.634 295 S HA 0.083 4.552 4.470 -0.001 0.000 0.261 295 S C 1.436 176.315 174.600 0.465 0.000 1.271 295 S CA -0.781 57.596 58.200 0.296 0.000 0.985 295 S CB 0.679 63.983 63.200 0.173 0.000 0.968 295 S HN 0.244 nan 8.310 nan 0.000 0.568 296 V N 1.810 122.000 119.914 0.459 0.000 2.427 296 V HA -0.151 3.968 4.120 -0.001 0.000 0.248 296 V C 2.977 179.239 176.094 0.280 0.000 1.051 296 V CA 2.157 64.739 62.300 0.469 0.000 1.048 296 V CB -1.539 30.443 31.823 0.266 0.000 0.666 296 V HN 1.062 nan 8.190 nan 0.000 0.456 297 S N -0.153 115.667 115.700 0.200 0.000 2.440 297 S HA -0.230 4.240 4.470 -0.001 0.000 0.238 297 S C 1.852 176.524 174.600 0.120 0.000 1.010 297 S CA 1.759 60.038 58.200 0.131 0.000 0.972 297 S CB -0.629 62.634 63.200 0.104 0.000 0.774 297 S HN 0.598 nan 8.310 nan 0.000 0.501 298 F N 2.268 122.207 119.950 -0.018 0.000 2.188 298 F HA 0.161 4.688 4.527 -0.000 0.000 0.289 298 F C 2.623 178.310 175.800 -0.189 0.000 1.082 298 F CA 1.250 59.165 58.000 -0.142 0.000 1.282 298 F CB -0.323 38.521 39.000 -0.259 0.000 1.060 298 F HN 0.149 nan 8.300 nan 0.000 0.493 299 H N -0.024 119.061 119.070 0.024 0.000 2.428 299 H HA 0.099 4.654 4.556 -0.001 0.000 0.296 299 H C 2.255 177.529 175.328 -0.090 0.000 1.062 299 H CA 1.118 57.073 56.048 -0.154 0.000 1.350 299 H CB -0.578 28.973 29.762 -0.352 0.000 1.403 299 H HN 0.400 nan 8.280 nan 0.000 0.533 300 A N 0.622 123.514 122.820 0.121 0.000 2.121 300 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 300 A C 1.999 179.576 177.584 -0.013 0.000 1.154 300 A CA 0.810 52.897 52.037 0.082 0.000 0.679 300 A CB -0.273 18.783 19.000 0.094 0.000 0.795 300 A HN 0.166 nan 8.150 nan 0.000 0.458 301 L N -1.016 120.155 121.223 -0.086 0.000 2.607 301 L HA 0.264 4.603 4.340 -0.001 0.000 0.228 301 L C 1.028 177.796 176.870 -0.170 0.000 1.123 301 L CA 0.627 55.396 54.840 -0.119 0.000 0.890 301 L CB -0.135 41.843 42.059 -0.135 0.000 1.103 301 L HN 0.241 nan 8.230 nan 0.000 0.468 302 R N -1.378 119.004 120.500 -0.196 0.000 2.939 302 R HA 0.420 4.759 4.340 -0.001 0.000 0.254 302 R C -0.342 175.909 176.300 -0.083 0.000 1.123 302 R CA -1.018 54.965 56.100 -0.195 0.000 1.020 302 R CB 0.854 30.929 30.300 -0.374 0.000 1.206 302 R HN -0.059 nan 8.270 nan 0.000 0.491 303 Q N 1.325 121.088 119.800 -0.061 0.000 2.269 303 Q HA 0.040 4.380 4.340 -0.001 0.000 0.300 303 Q C -0.221 175.785 176.000 0.010 0.000 1.070 303 Q CA 1.062 56.853 55.803 -0.021 0.000 0.957 303 Q CB 0.414 29.141 28.738 -0.018 0.000 1.131 303 Q HN 0.449 nan 8.270 nan 0.000 0.377 304 I N 5.261 125.843 120.570 0.020 0.000 2.917 304 I HA 0.092 4.261 4.170 -0.001 0.000 0.292 304 I C -1.573 174.563 176.117 0.033 0.000 1.510 304 I CA -1.437 59.887 61.300 0.039 0.000 0.858 304 I CB 1.313 39.355 38.000 0.070 0.000 1.862 304 I HN 0.352 nan 8.210 nan 0.000 0.615 305 P HA -0.284 nan 4.420 nan 0.000 0.218 305 P C 1.189 178.503 177.300 0.024 0.000 1.165 305 P CA 1.739 64.849 63.100 0.016 0.000 0.922 305 P CB 0.230 31.938 31.700 0.013 0.000 0.794 306 Q N -0.408 119.414 119.800 0.037 0.000 2.030 306 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 306 Q C 2.495 178.523 176.000 0.046 0.000 0.986 306 Q CA 1.081 56.913 55.803 0.047 0.000 0.843 306 Q CB -1.294 27.484 28.738 0.067 0.000 0.904 306 Q HN 0.348 nan 8.270 nan 0.000 0.420 307 L N 0.953 122.204 121.223 0.048 0.000 2.046 307 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 307 L C 2.116 178.985 176.870 -0.001 0.000 1.077 307 L CA 1.514 56.368 54.840 0.025 0.000 0.747 307 L CB -0.204 41.885 42.059 0.050 0.000 0.896 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 E N -0.275 119.929 120.200 0.007 0.000 2.110 308 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 308 E C 1.750 178.326 176.600 -0.040 0.000 0.988 308 E CA 1.200 57.593 56.400 -0.011 0.000 0.804 308 E CB -0.085 29.609 29.700 -0.010 0.000 0.745 308 E HN 0.550 nan 8.360 nan 0.000 0.458 309 N N 0.479 119.170 118.700 -0.015 0.000 2.270 309 N HA -0.089 4.650 4.740 -0.001 0.000 0.181 309 N C 1.907 177.414 175.510 -0.005 0.000 1.016 309 N CA 0.572 53.625 53.050 0.005 0.000 0.870 309 N CB -0.174 38.355 38.487 0.069 0.000 0.979 309 N HN -0.001 nan 8.380 nan 0.000 0.431 310 V N 1.465 121.387 119.914 0.014 0.000 2.358 310 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 310 V C 2.346 178.488 176.094 0.081 0.000 1.047 310 V CA 0.979 63.336 62.300 0.094 0.000 1.035 310 V CB -0.493 31.420 31.823 0.150 0.000 0.658 310 V HN 0.191 nan 8.190 nan 0.000 0.452 311 L N 0.422 121.638 121.223 -0.011 0.000 2.012 311 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 311 L C 2.372 179.224 176.870 -0.030 0.000 1.073 311 L CA 2.037 56.858 54.840 -0.032 0.000 0.748 311 L CB -0.834 41.203 42.059 -0.037 0.000 0.891 311 L HN 0.218 nan 8.230 nan 0.000 0.431 312 K N -0.706 119.628 120.400 -0.110 0.000 2.063 312 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 312 K C 2.095 178.619 176.600 -0.127 0.000 1.048 312 K CA 1.592 57.758 56.287 -0.203 0.000 0.928 312 K CB -0.151 31.821 32.500 -0.880 0.000 0.713 312 K HN 0.310 nan 8.250 nan 0.000 0.442 313 E N 0.460 120.646 120.200 -0.023 0.000 2.107 313 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 313 E C 1.690 178.372 176.600 0.136 0.000 0.982 313 E CA 1.477 57.981 56.400 0.173 0.000 0.809 313 E CB -0.099 29.558 29.700 -0.071 0.000 0.756 313 E HN 0.126 nan 8.360 nan 0.000 0.459 314 T N 0.754 115.418 114.554 0.184 0.000 2.746 314 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 314 T C 1.774 176.480 174.700 0.010 0.000 1.039 314 T CA 1.253 63.473 62.100 0.200 0.000 1.142 314 T CB -0.209 68.767 68.868 0.181 0.000 0.866 314 T HN 0.132 nan 8.240 nan 0.000 0.444 315 L N 0.337 121.504 121.223 -0.092 0.000 2.093 315 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 315 L C 2.860 179.498 176.870 -0.386 0.000 1.085 315 L CA 1.138 55.812 54.840 -0.277 0.000 0.755 315 L CB -0.441 41.366 42.059 -0.420 0.000 0.904 315 L HN 0.152 nan 8.230 nan 0.000 0.435 316 R N 0.617 120.937 120.500 -0.301 0.000 2.073 316 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 316 R C 2.271 178.349 176.300 -0.370 0.000 1.134 316 R CA 1.454 57.329 56.100 -0.375 0.000 0.952 316 R CB -0.158 30.100 30.300 -0.071 0.000 0.850 316 R HN 0.300 nan 8.270 nan 0.000 0.433 317 L N -0.594 120.412 121.223 -0.362 0.000 2.179 317 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 317 L C 0.734 177.113 176.870 -0.819 0.000 1.096 317 L CA 0.701 55.197 54.840 -0.574 0.000 0.779 317 L CB -0.031 41.619 42.059 -0.681 0.000 0.922 317 L HN 0.284 nan 8.230 nan 0.000 0.443 318 H N -0.515 118.345 119.070 -0.349 0.000 2.471 318 H HA 0.273 4.829 4.556 -0.001 0.000 0.234 318 H C -2.331 172.795 175.328 -0.336 0.000 1.388 318 H CA -2.168 53.589 56.048 -0.486 0.000 1.198 318 H CB -0.233 28.991 29.762 -0.897 0.000 1.714 318 H HN 0.063 nan 8.280 nan 0.000 0.536 319 P HA 0.065 nan 4.420 nan 0.000 0.266 319 P C -2.093 175.145 177.300 -0.103 0.000 1.215 319 P CA -1.080 61.884 63.100 -0.227 0.000 0.763 319 P CB 1.523 33.068 31.700 -0.260 0.000 0.806 320 P HA -0.113 nan 4.420 nan 0.000 0.216 320 P C 0.133 177.499 177.300 0.110 0.000 1.150 320 P CA 1.453 64.564 63.100 0.019 0.000 0.843 320 P CB 0.085 31.751 31.700 -0.057 0.000 0.787 321 L N -0.251 121.019 121.223 0.078 0.000 2.276 321 L HA 0.239 4.579 4.340 -0.001 0.000 0.286 321 L C 1.282 178.207 176.870 0.092 0.000 1.024 321 L CA -0.046 54.881 54.840 0.146 0.000 0.826 321 L CB 0.630 42.798 42.059 0.182 0.000 1.211 321 L HN -0.069 nan 8.230 nan 0.000 0.422 322 I N 0.713 121.345 120.570 0.104 0.000 3.684 322 I HA 0.361 4.531 4.170 -0.001 0.000 0.304 322 I C 0.419 176.590 176.117 0.090 0.000 1.278 322 I CA 0.543 61.872 61.300 0.048 0.000 1.272 322 I CB 0.311 38.306 38.000 -0.008 0.000 1.029 322 I HN 0.428 nan 8.210 nan 0.000 0.458 323 I N 1.482 122.159 120.570 0.179 0.000 2.743 323 I HA 0.406 4.575 4.170 -0.001 0.000 0.292 323 I C -1.749 174.547 176.117 0.299 0.000 1.343 323 I CA -0.700 60.731 61.300 0.217 0.000 1.038 323 I CB 2.246 40.431 38.000 0.308 0.000 1.311 323 I HN -0.010 nan 8.210 nan 0.000 0.426 324 L N 7.188 128.558 121.223 0.244 0.000 2.346 324 L HA 0.624 4.964 4.340 -0.001 0.000 0.276 324 L C -0.642 176.421 176.870 0.323 0.000 1.006 324 L CA -0.705 54.375 54.840 0.400 0.000 0.817 324 L CB 1.844 44.162 42.059 0.431 0.000 1.272 324 L HN 0.475 nan 8.230 nan 0.000 0.421 325 M N 2.966 122.739 119.600 0.288 0.000 2.602 325 M HA 0.647 5.127 4.480 -0.001 0.000 0.312 325 M C -0.619 175.639 176.300 -0.070 0.000 1.181 325 M CA -0.666 54.637 55.300 0.004 0.000 0.910 325 M CB 2.328 34.755 32.600 -0.287 0.000 1.723 325 M HN 0.517 nan 8.290 nan 0.000 0.459 326 R N 0.510 120.986 120.500 -0.040 0.000 2.764 326 R HA 0.734 5.073 4.340 -0.001 0.000 0.270 326 R C -1.662 174.590 176.300 -0.079 0.000 1.014 326 R CA -0.808 55.220 56.100 -0.120 0.000 0.904 326 R CB 2.060 32.235 30.300 -0.208 0.000 1.236 326 R HN 0.514 nan 8.270 nan 0.000 0.466 327 V N 1.359 121.228 119.914 -0.075 0.000 2.378 327 V HA 0.454 4.573 4.120 -0.001 0.000 0.288 327 V C 0.238 176.339 176.094 0.012 0.000 1.016 327 V CA -1.047 61.238 62.300 -0.024 0.000 0.840 327 V CB 1.480 33.290 31.823 -0.023 0.000 0.994 327 V HN 0.894 nan 8.190 nan 0.000 0.431 328 A N 5.163 128.022 122.820 0.066 0.000 2.520 328 A HA 0.404 4.724 4.320 -0.001 0.000 0.245 328 A C 0.922 178.609 177.584 0.171 0.000 1.072 328 A CA -0.009 52.129 52.037 0.169 0.000 0.761 328 A CB 0.182 19.331 19.000 0.247 0.000 1.004 328 A HN 0.746 nan 8.150 nan 0.000 0.499 329 K N 1.632 122.171 120.400 0.232 0.000 2.373 329 K HA 0.288 4.607 4.320 -0.001 0.000 0.202 329 K C 0.668 177.342 176.600 0.122 0.000 1.025 329 K CA 0.835 57.212 56.287 0.150 0.000 1.115 329 K CB 0.526 33.101 32.500 0.124 0.000 0.858 329 K HN 0.904 nan 8.250 nan 0.000 0.525 330 G N 0.070 108.950 108.800 0.132 0.000 2.561 330 G HA2 0.308 4.268 3.960 -0.001 0.000 0.310 330 G HA3 0.308 4.268 3.960 -0.001 0.000 0.310 330 G C -1.647 173.020 174.900 -0.388 0.000 1.292 330 G CA -0.670 44.322 45.100 -0.180 0.000 0.811 330 G HN -0.041 nan 8.290 nan 0.000 0.482 331 E N -0.529 119.294 120.200 -0.627 0.000 2.204 331 E HA 0.631 4.980 4.350 -0.001 0.000 0.276 331 E C -1.459 174.622 176.600 -0.864 0.000 0.974 331 E CA -0.270 55.834 56.400 -0.494 0.000 0.815 331 E CB 1.877 31.440 29.700 -0.228 0.000 1.119 331 E HN 0.263 nan 8.360 nan 0.000 0.393 332 F N 0.365 120.287 119.950 -0.047 0.000 2.631 332 F HA 0.280 4.806 4.527 -0.001 0.000 0.308 332 F C -0.089 175.595 175.800 -0.195 0.000 1.097 332 F CA -0.988 56.966 58.000 -0.076 0.000 0.952 332 F CB 1.710 40.726 39.000 0.026 0.000 1.307 332 F HN 0.307 nan 8.300 nan 0.000 0.450 333 E N 1.412 121.588 120.200 -0.040 0.000 2.166 333 E HA 0.696 5.046 4.350 -0.001 0.000 0.275 333 E C -1.789 174.674 176.600 -0.229 0.000 0.941 333 E CA -0.598 55.730 56.400 -0.120 0.000 0.784 333 E CB 1.727 31.374 29.700 -0.088 0.000 1.115 333 E HN 0.501 nan 8.360 nan 0.000 0.399 334 V N 5.924 125.713 119.914 -0.209 0.000 2.398 334 V HA 0.142 4.261 4.120 -0.001 0.000 0.282 334 V C -0.443 175.613 176.094 -0.063 0.000 1.014 334 V CA -0.502 61.675 62.300 -0.204 0.000 0.838 334 V CB 1.052 32.699 31.823 -0.294 0.000 1.018 334 V HN 0.939 nan 8.190 nan 0.000 0.432 335 Q N 3.079 122.819 119.800 -0.100 0.000 2.478 335 Q HA -0.247 4.093 4.340 -0.001 0.000 0.286 335 Q C 1.260 177.124 176.000 -0.226 0.000 1.299 335 Q CA 0.799 56.516 55.803 -0.144 0.000 0.826 335 Q CB -1.452 27.247 28.738 -0.065 0.000 1.199 335 Q HN 1.622 nan 8.270 nan 0.000 0.451 336 G N -0.681 107.986 108.800 -0.221 0.000 2.184 336 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 336 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 336 G C -0.097 174.578 174.900 -0.376 0.000 0.975 336 G CA 0.578 45.500 45.100 -0.296 0.000 0.642 336 G HN 0.577 nan 8.290 nan 0.000 0.536 337 H N 0.027 119.050 119.070 -0.078 0.000 2.467 337 H HA 0.531 5.087 4.556 -0.001 0.000 0.326 337 H C 0.456 175.718 175.328 -0.109 0.000 1.094 337 H CA -0.479 55.525 56.048 -0.075 0.000 1.253 337 H CB 1.303 31.029 29.762 -0.060 0.000 1.439 337 H HN 0.316 nan 8.280 nan 0.000 0.479 338 R N 3.319 123.807 120.500 -0.020 0.000 2.265 338 R HA 0.377 4.717 4.340 -0.001 0.000 0.319 338 R C -0.388 175.734 176.300 -0.296 0.000 1.006 338 R CA -0.535 55.462 56.100 -0.172 0.000 0.880 338 R CB 0.507 30.667 30.300 -0.233 0.000 1.077 338 R HN 0.524 nan 8.270 nan 0.000 0.454 339 I N 3.905 124.354 120.570 -0.200 0.000 2.385 339 I HA 0.231 4.400 4.170 -0.001 0.000 0.294 339 I C -0.214 175.787 176.117 -0.195 0.000 0.988 339 I CA -0.605 60.638 61.300 -0.095 0.000 1.265 339 I CB 1.372 39.472 38.000 0.166 0.000 1.388 339 I HN 0.651 nan 8.210 nan 0.000 0.480 340 H N 2.603 121.726 119.070 0.087 0.000 2.573 340 H HA 0.293 4.848 4.556 -0.001 0.000 0.351 340 H C -0.478 174.889 175.328 0.065 0.000 1.163 340 H CA -0.972 55.102 56.048 0.045 0.000 1.205 340 H CB 1.186 30.959 29.762 0.018 0.000 1.605 340 H HN 0.519 nan 8.280 nan 0.000 0.525 341 E N 0.799 121.096 120.200 0.163 0.000 2.413 341 E HA 0.259 4.609 4.350 -0.001 0.000 0.263 341 E C 1.081 177.742 176.600 0.101 0.000 1.015 341 E CA 0.485 56.957 56.400 0.120 0.000 0.916 341 E CB 0.356 30.095 29.700 0.066 0.000 0.947 341 E HN 0.846 nan 8.360 nan 0.000 0.440 342 G N 2.446 111.295 108.800 0.082 0.000 2.232 342 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.226 342 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.226 342 G C -0.223 174.707 174.900 0.048 0.000 0.996 342 G CA -0.012 45.120 45.100 0.053 0.000 0.626 342 G HN 0.669 nan 8.290 nan 0.000 0.509 343 D N 0.808 121.253 120.400 0.075 0.000 2.389 343 D HA 0.418 5.057 4.640 -0.001 0.000 0.247 343 D C 0.848 177.158 176.300 0.017 0.000 1.128 343 D CA 0.059 54.090 54.000 0.050 0.000 0.884 343 D CB 0.890 41.742 40.800 0.086 0.000 1.194 343 D HN 0.274 nan 8.370 nan 0.000 0.441 344 L N 2.596 123.795 121.223 -0.040 0.000 2.281 344 L HA 0.231 4.571 4.340 -0.001 0.000 0.285 344 L C -0.278 176.553 176.870 -0.065 0.000 1.074 344 L CA -0.583 54.216 54.840 -0.069 0.000 0.817 344 L CB 1.102 43.074 42.059 -0.145 0.000 1.168 344 L HN -0.002 nan 8.230 nan 0.000 0.434 345 V N 3.296 123.214 119.914 0.007 0.000 2.513 345 V HA 0.788 4.907 4.120 -0.001 0.000 0.299 345 V C 0.159 176.346 176.094 0.155 0.000 1.035 345 V CA -0.484 61.865 62.300 0.082 0.000 0.889 345 V CB 1.529 33.452 31.823 0.166 0.000 0.988 345 V HN 0.878 nan 8.190 nan 0.000 0.440 346 A N 3.449 126.271 122.820 0.002 0.000 2.479 346 A HA 1.048 5.367 4.320 -0.001 0.000 0.296 346 A C -0.583 176.660 177.584 -0.568 0.000 1.121 346 A CA -0.316 51.619 52.037 -0.170 0.000 0.743 346 A CB 2.047 21.000 19.000 -0.078 0.000 1.323 346 A HN 1.488 nan 8.150 nan 0.000 0.415 347 A N -0.175 122.160 122.820 -0.807 0.000 2.475 347 A HA 0.817 5.136 4.320 -0.001 0.000 0.301 347 A C -0.499 176.939 177.584 -0.244 0.000 1.059 347 A CA -0.083 51.516 52.037 -0.731 0.000 0.710 347 A CB 1.564 19.723 19.000 -1.401 0.000 1.288 347 A HN 1.786 nan 8.150 nan 0.000 0.408 348 S N 1.927 117.576 115.700 -0.085 0.000 2.707 348 S HA 0.587 5.056 4.470 -0.001 0.000 0.312 348 S C -2.247 172.368 174.600 0.025 0.000 1.116 348 S CA -1.438 56.765 58.200 0.004 0.000 1.078 348 S CB 1.241 64.446 63.200 0.008 0.000 0.997 348 S HN 0.340 nan 8.310 nan 0.000 0.477 349 P HA -0.002 nan 4.420 nan 0.000 0.217 349 P C 1.478 178.718 177.300 -0.099 0.000 1.150 349 P CA 1.240 64.316 63.100 -0.040 0.000 0.832 349 P CB 0.113 31.767 31.700 -0.076 0.000 0.787 350 A N -0.210 122.558 122.820 -0.086 0.000 1.892 350 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 350 A C 2.088 179.617 177.584 -0.091 0.000 1.188 350 A CA 1.824 53.792 52.037 -0.115 0.000 0.631 350 A CB -1.546 17.383 19.000 -0.119 0.000 0.822 350 A HN 0.042 nan 8.150 nan 0.000 0.447 351 I N -0.485 120.055 120.570 -0.050 0.000 2.235 351 I HA -0.090 4.079 4.170 -0.001 0.000 0.241 351 I C 2.595 178.726 176.117 0.024 0.000 1.085 351 I CA 1.567 62.858 61.300 -0.015 0.000 1.378 351 I CB -1.654 36.344 38.000 -0.004 0.000 1.076 351 I HN 0.212 nan 8.210 nan 0.000 0.415 352 S N 1.572 117.302 115.700 0.049 0.000 2.382 352 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 352 S C 1.608 176.303 174.600 0.158 0.000 1.027 352 S CA 1.141 59.423 58.200 0.135 0.000 0.991 352 S CB -0.351 62.956 63.200 0.177 0.000 0.823 352 S HN 0.436 nan 8.310 nan 0.000 0.469 353 N N 1.088 119.753 118.700 -0.059 0.000 2.519 353 N HA -0.003 4.737 4.740 -0.001 0.000 0.186 353 N C 0.997 176.256 175.510 -0.418 0.000 1.062 353 N CA 0.625 53.453 53.050 -0.370 0.000 0.910 353 N CB -0.031 38.191 38.487 -0.441 0.000 0.958 353 N HN 0.419 nan 8.380 nan 0.000 0.445 354 R N -0.296 120.153 120.500 -0.085 0.000 2.565 354 R HA 0.306 4.646 4.340 -0.001 0.000 0.347 354 R C -0.094 176.265 176.300 0.099 0.000 1.010 354 R CA -0.311 55.764 56.100 -0.041 0.000 1.126 354 R CB 0.740 30.986 30.300 -0.089 0.000 1.331 354 R HN 0.122 nan 8.270 nan 0.000 0.552 355 I N 3.685 124.408 120.570 0.256 0.000 2.752 355 I HA -0.056 4.113 4.170 -0.001 0.000 0.286 355 I C -1.322 174.882 176.117 0.144 0.000 1.180 355 I CA -1.108 60.300 61.300 0.180 0.000 1.404 355 I CB 0.713 38.825 38.000 0.186 0.000 1.389 355 I HN -0.192 nan 8.210 nan 0.000 0.549 356 P HA -0.208 nan 4.420 nan 0.000 0.217 356 P C 1.185 178.480 177.300 -0.009 0.000 1.151 356 P CA 1.243 64.348 63.100 0.007 0.000 0.849 356 P CB 0.168 31.867 31.700 -0.001 0.000 0.787 357 E N -0.658 119.530 120.200 -0.020 0.000 2.152 357 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 357 E C 1.353 177.871 176.600 -0.137 0.000 0.983 357 E CA 1.105 57.471 56.400 -0.055 0.000 0.818 357 E CB -0.551 29.129 29.700 -0.034 0.000 0.758 357 E HN 0.326 nan 8.360 nan 0.000 0.467 358 D N -0.840 119.422 120.400 -0.231 0.000 2.240 358 D HA -0.013 4.627 4.640 -0.001 0.000 0.206 358 D C -0.065 175.711 176.300 -0.873 0.000 0.963 358 D CA 0.539 54.182 54.000 -0.595 0.000 0.863 358 D CB 0.111 40.421 40.800 -0.816 0.000 0.973 358 D HN 0.063 nan 8.370 nan 0.000 0.501 359 F N 0.525 120.463 119.950 -0.022 0.000 2.552 359 F HA 0.361 4.887 4.527 -0.001 0.000 0.369 359 F C -2.366 173.388 175.800 -0.078 0.000 1.112 359 F CA -2.708 55.262 58.000 -0.050 0.000 1.129 359 F CB 1.537 40.523 39.000 -0.022 0.000 1.360 359 F HN -0.389 nan 8.300 nan 0.000 0.473 360 P HA -0.058 nan 4.420 nan 0.000 0.261 360 P C -0.348 176.950 177.300 -0.003 0.000 1.173 360 P CA 0.731 63.825 63.100 -0.011 0.000 0.760 360 P CB 0.324 32.002 31.700 -0.037 0.000 0.783 361 D N 3.229 123.620 120.400 -0.014 0.000 2.803 361 D HA -0.147 4.492 4.640 -0.001 0.000 0.233 361 D C -1.214 175.058 176.300 -0.046 0.000 1.182 361 D CA 0.236 54.225 54.000 -0.018 0.000 0.726 361 D CB -0.788 40.014 40.800 0.004 0.000 0.987 361 D HN 0.380 nan 8.370 nan 0.000 0.412 362 P HA -0.185 nan 4.420 nan 0.000 0.221 362 P C 0.998 178.157 177.300 -0.236 0.000 1.145 362 P CA 1.251 64.244 63.100 -0.179 0.000 0.795 362 P CB 0.137 31.690 31.700 -0.245 0.000 0.775 363 H N -0.975 118.104 119.070 0.016 0.000 2.539 363 H HA 0.195 4.750 4.556 -0.001 0.000 0.267 363 H C 0.325 175.675 175.328 0.037 0.000 0.982 363 H CA 0.109 56.161 56.048 0.007 0.000 1.146 363 H CB -0.074 29.697 29.762 0.015 0.000 1.382 363 H HN 0.258 nan 8.280 nan 0.000 0.577 364 D N 0.371 120.840 120.400 0.114 0.000 2.217 364 D HA 0.045 4.685 4.640 -0.001 0.000 0.248 364 D C -0.359 176.002 176.300 0.102 0.000 1.008 364 D CA -0.617 53.459 54.000 0.126 0.000 0.914 364 D CB 1.635 42.489 40.800 0.090 0.000 1.182 364 D HN 0.000 nan 8.370 nan 0.000 0.451 365 F N 2.117 122.029 119.950 -0.064 0.000 2.405 365 F HA 0.236 4.762 4.527 -0.001 0.000 0.358 365 F C -0.501 175.180 175.800 -0.198 0.000 1.151 365 F CA -0.372 57.516 58.000 -0.186 0.000 1.161 365 F CB 0.227 38.944 39.000 -0.473 0.000 1.245 365 F HN -0.061 nan 8.300 nan 0.000 0.545 366 V N 9.640 129.275 119.914 -0.464 0.000 2.383 366 V HA 0.199 4.319 4.120 -0.001 0.000 0.264 366 V C -1.598 174.215 176.094 -0.469 0.000 1.001 366 V CA -1.011 61.048 62.300 -0.402 0.000 0.828 366 V CB 0.903 32.593 31.823 -0.222 0.000 1.069 366 V HN 0.584 nan 8.190 nan 0.000 0.451 367 P HA -0.158 nan 4.420 nan 0.000 0.223 367 P C 1.461 178.662 177.300 -0.165 0.000 1.144 367 P CA 1.390 64.309 63.100 -0.302 0.000 0.783 367 P CB 0.460 31.965 31.700 -0.324 0.000 0.771 368 A N 0.577 123.270 122.820 -0.213 0.000 2.125 368 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 368 A C 2.301 179.731 177.584 -0.257 0.000 1.156 368 A CA 0.906 52.841 52.037 -0.170 0.000 0.671 368 A CB -1.076 17.844 19.000 -0.133 0.000 0.794 368 A HN 0.129 nan 8.150 nan 0.000 0.459 369 R N -1.625 118.604 120.500 -0.452 0.000 2.159 369 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 369 R C 0.896 176.768 176.300 -0.714 0.000 1.131 369 R CA 1.748 57.458 56.100 -0.650 0.000 0.982 369 R CB -0.398 29.297 30.300 -1.008 0.000 0.868 369 R HN 0.732 nan 8.270 nan 0.000 0.453 370 Y N 0.438 120.639 120.300 -0.165 0.000 2.457 370 Y HA 0.207 4.756 4.550 -0.001 0.000 0.263 370 Y C 0.385 176.198 175.900 -0.145 0.000 1.164 370 Y CA -0.524 57.460 58.100 -0.192 0.000 1.274 370 Y CB -0.093 38.235 38.460 -0.220 0.000 1.097 370 Y HN -0.034 nan 8.280 nan 0.000 0.523 371 E N 0.714 120.884 120.200 -0.049 0.000 2.418 371 E HA -0.105 4.244 4.350 -0.001 0.000 0.261 371 E C 1.112 177.682 176.600 -0.050 0.000 1.070 371 E CA -0.109 56.267 56.400 -0.040 0.000 0.931 371 E CB 0.598 30.267 29.700 -0.053 0.000 0.954 371 E HN 0.124 nan 8.360 nan 0.000 0.439 372 Q N 3.112 122.889 119.800 -0.038 0.000 2.124 372 Q HA -0.225 4.115 4.340 -0.001 0.000 0.215 372 Q C -0.877 175.092 176.000 -0.051 0.000 1.015 372 Q CA 2.837 58.615 55.803 -0.041 0.000 0.890 372 Q CB -0.913 27.806 28.738 -0.032 0.000 0.966 372 Q HN 0.477 nan 8.270 nan 0.000 0.412 373 P HA -0.111 nan 4.420 nan 0.000 0.219 373 P C 0.571 177.827 177.300 -0.073 0.000 1.150 373 P CA 1.423 64.489 63.100 -0.056 0.000 0.814 373 P CB 0.034 31.704 31.700 -0.051 0.000 0.787 374 R N -0.372 120.072 120.500 -0.093 0.000 2.062 374 R HA 0.116 4.455 4.340 -0.001 0.000 0.218 374 R C 0.865 177.084 176.300 -0.134 0.000 1.161 374 R CA 0.162 56.188 56.100 -0.123 0.000 0.994 374 R CB -0.617 29.585 30.300 -0.163 0.000 0.888 374 R HN 0.091 nan 8.270 nan 0.000 0.442 375 Q N 0.755 120.473 119.800 -0.136 0.000 2.423 375 Q HA -0.237 4.103 4.340 -0.001 0.000 0.332 375 Q C 0.057 175.967 176.000 -0.150 0.000 1.355 375 Q CA 0.462 56.194 55.803 -0.120 0.000 0.947 375 Q CB -1.048 27.631 28.738 -0.098 0.000 1.189 375 Q HN 0.476 nan 8.270 nan 0.000 0.418 376 E N 0.513 120.585 120.200 -0.212 0.000 2.333 376 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 376 E C 1.485 178.033 176.600 -0.086 0.000 1.007 376 E CA 1.146 57.453 56.400 -0.154 0.000 0.845 376 E CB 0.124 29.735 29.700 -0.148 0.000 0.766 376 E HN 0.613 nan 8.360 nan 0.000 0.507 377 D N 0.744 120.988 120.400 -0.259 0.000 2.123 377 D HA -0.173 4.467 4.640 -0.001 0.000 0.200 377 D C 1.957 178.091 176.300 -0.277 0.000 0.976 377 D CA 0.834 54.401 54.000 -0.721 0.000 0.831 377 D CB -0.559 39.226 40.800 -1.692 0.000 0.974 377 D HN 0.239 nan 8.370 nan 0.000 0.469 378 L N -0.184 120.906 121.223 -0.222 0.000 2.156 378 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 378 L C 2.704 179.503 176.870 -0.119 0.000 1.095 378 L CA 0.444 55.195 54.840 -0.147 0.000 0.770 378 L CB -0.293 41.687 42.059 -0.131 0.000 0.914 378 L HN -0.008 nan 8.230 nan 0.000 0.439 379 L N -0.506 120.652 121.223 -0.108 0.000 2.156 379 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 379 L C 0.700 177.517 176.870 -0.088 0.000 1.095 379 L CA 0.768 55.550 54.840 -0.098 0.000 0.770 379 L CB -0.314 41.682 42.059 -0.105 0.000 0.914 379 L HN 0.329 nan 8.230 nan 0.000 0.439 380 N N 1.203 119.872 118.700 -0.051 0.000 3.322 380 N HA 0.068 4.808 4.740 -0.001 0.000 0.290 380 N C 1.064 176.604 175.510 0.050 0.000 1.297 380 N CA -0.090 52.964 53.050 0.006 0.000 1.167 380 N CB 0.629 39.115 38.487 -0.000 0.000 1.434 380 N HN 0.384 nan 8.380 nan 0.000 0.526 381 R N -0.612 119.788 120.500 -0.167 0.000 2.200 381 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 381 R C 0.476 176.474 176.300 -0.503 0.000 1.127 381 R CA 1.082 56.924 56.100 -0.429 0.000 0.989 381 R CB -0.211 29.631 30.300 -0.764 0.000 0.869 381 R HN 0.396 nan 8.270 nan 0.000 0.459 382 W N 0.899 122.291 121.300 0.153 0.000 3.127 382 W HA 0.165 4.824 4.660 -0.001 0.000 0.344 382 W C 1.257 177.923 176.519 0.247 0.000 1.151 382 W CA 0.283 57.743 57.345 0.191 0.000 1.765 382 W CB 0.800 30.391 29.460 0.218 0.000 1.085 382 W HN 0.184 nan 8.180 nan 0.000 0.596 383 T N -5.482 109.321 114.554 0.415 0.000 2.954 383 T HA 0.025 4.374 4.350 -0.001 0.000 0.252 383 T C 0.006 175.012 174.700 0.509 0.000 0.983 383 T CA -0.287 62.078 62.100 0.442 0.000 0.941 383 T CB -0.341 68.773 68.868 0.410 0.000 1.141 383 T HN 0.015 nan 8.240 nan 0.000 0.500 384 W N 4.258 125.774 121.300 0.360 0.000 2.318 384 W HA 0.560 5.220 4.660 -0.001 0.000 0.362 384 W C -0.062 176.486 176.519 0.049 0.000 0.978 384 W CA -1.839 55.638 57.345 0.220 0.000 1.509 384 W CB 0.170 29.797 29.460 0.278 0.000 1.437 384 W HN 0.367 nan 8.180 nan 0.000 0.361 385 I N 4.914 125.334 120.570 -0.250 0.000 3.061 385 I HA 0.365 4.534 4.170 -0.001 0.000 0.341 385 I C -2.013 173.860 176.117 -0.407 0.000 1.457 385 I CA -2.035 59.102 61.300 -0.271 0.000 0.921 385 I CB 0.694 38.630 38.000 -0.108 0.000 1.845 385 I HN 0.024 nan 8.210 nan 0.000 0.535 386 P HA -0.061 nan 4.420 nan 0.000 0.218 386 P C 0.778 177.721 177.300 -0.595 0.000 1.149 386 P CA 1.538 64.164 63.100 -0.790 0.000 0.817 386 P CB 0.001 30.968 31.700 -1.221 0.000 0.785 387 F N -1.299 118.496 119.950 -0.258 0.000 2.647 387 F HA 0.433 4.960 4.527 -0.001 0.000 0.300 387 F C 1.704 177.473 175.800 -0.052 0.000 1.106 387 F CA 0.234 58.173 58.000 -0.102 0.000 1.313 387 F CB -0.518 38.447 39.000 -0.059 0.000 1.007 387 F HN -0.045 nan 8.300 nan 0.000 0.536 388 G N 1.047 109.874 108.800 0.045 0.000 2.598 388 G HA2 0.187 4.146 3.960 -0.001 0.000 0.244 388 G HA3 0.187 4.146 3.960 -0.001 0.000 0.244 388 G C -0.401 174.328 174.900 -0.285 0.000 1.302 388 G CA -0.261 44.836 45.100 -0.006 0.000 0.903 388 G HN 1.044 nan 8.290 nan 0.000 0.575 389 A N -2.775 119.833 122.820 -0.354 0.000 2.515 389 A HA 1.075 5.394 4.320 -0.001 0.000 0.292 389 A C 1.265 178.956 177.584 0.178 0.000 1.065 389 A CA 1.261 53.166 52.037 -0.220 0.000 0.641 389 A CB 0.439 19.158 19.000 -0.468 0.000 1.306 389 A HN 3.247 nan 8.150 nan 0.000 0.441 390 G N 0.210 109.184 108.800 0.290 0.000 2.566 390 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.280 390 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.280 390 G C 0.802 175.795 174.900 0.155 0.000 1.225 390 G CA 0.846 46.146 45.100 0.333 0.000 0.966 390 G HN 1.186 nan 8.290 nan 0.000 0.560 391 R N -0.297 120.237 120.500 0.057 0.000 2.127 391 R HA -0.059 4.281 4.340 -0.001 0.000 0.238 391 R C 1.522 177.690 176.300 -0.219 0.000 1.134 391 R CA 1.564 57.581 56.100 -0.138 0.000 0.975 391 R CB -0.218 29.899 30.300 -0.305 0.000 0.865 391 R HN 0.618 nan 8.270 nan 0.000 0.447 392 H N -0.225 118.931 119.070 0.143 0.000 2.487 392 H HA 0.159 4.714 4.556 -0.001 0.000 0.290 392 H C 0.012 175.443 175.328 0.172 0.000 1.081 392 H CA -0.323 55.817 56.048 0.153 0.000 1.116 392 H CB 0.061 29.930 29.762 0.177 0.000 1.560 392 H HN 0.038 nan 8.280 nan 0.000 0.548 393 R N 0.870 121.496 120.500 0.209 0.000 2.585 393 R HA -0.015 4.324 4.340 -0.001 0.000 0.275 393 R C 0.016 176.394 176.300 0.131 0.000 1.018 393 R CA -0.061 56.133 56.100 0.156 0.000 1.072 393 R CB 0.317 30.666 30.300 0.081 0.000 0.953 393 R HN 0.270 nan 8.270 nan 0.000 0.419 394 C N 6.532 125.920 119.300 0.147 0.000 2.421 394 C HA -0.030 4.430 4.460 -0.001 0.000 0.401 394 C C 2.156 177.144 174.990 -0.003 0.000 1.493 394 C CA -0.046 59.035 59.018 0.105 0.000 1.416 394 C CB -1.409 26.456 27.740 0.208 0.000 2.451 394 C HN 0.754 nan 8.230 nan 0.000 0.624 395 V N 4.435 124.353 119.914 0.007 0.000 3.141 395 V HA 0.170 4.289 4.120 -0.001 0.000 0.265 395 V C 1.748 177.817 176.094 -0.042 0.000 1.126 395 V CA 1.920 64.210 62.300 -0.017 0.000 1.141 395 V CB -0.891 30.938 31.823 0.010 0.000 0.743 395 V HN 0.966 nan 8.190 nan 0.000 0.492 396 G N -1.014 107.755 108.800 -0.051 0.000 3.233 396 G HA2 0.400 4.359 3.960 -0.001 0.000 0.234 396 G HA3 0.400 4.359 3.960 -0.001 0.000 0.234 396 G C 1.379 176.268 174.900 -0.019 0.000 1.137 396 G CA 0.526 45.617 45.100 -0.017 0.000 0.763 396 G HN 0.691 nan 8.290 nan 0.000 0.549 397 A N 1.536 124.217 122.820 -0.231 0.000 1.873 397 A HA 0.097 4.417 4.320 -0.001 0.000 0.218 397 A C 2.803 180.189 177.584 -0.330 0.000 1.193 397 A CA 2.417 54.063 52.037 -0.651 0.000 0.629 397 A CB -0.878 17.485 19.000 -1.062 0.000 0.826 397 A HN 0.787 nan 8.150 nan 0.000 0.447 398 A N -1.373 121.343 122.820 -0.172 0.000 1.883 398 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 398 A C 2.112 179.709 177.584 0.022 0.000 1.186 398 A CA 1.816 53.815 52.037 -0.064 0.000 0.624 398 A CB -0.803 18.184 19.000 -0.021 0.000 0.822 398 A HN 0.747 nan 8.150 nan 0.000 0.444 399 F N 0.879 120.796 119.950 -0.054 0.000 2.102 399 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 399 F C 2.564 178.363 175.800 -0.003 0.000 1.105 399 F CA 1.425 59.416 58.000 -0.016 0.000 1.239 399 F CB -0.478 38.508 39.000 -0.024 0.000 0.991 399 F HN 0.253 nan 8.300 nan 0.000 0.474 400 A N 0.690 123.594 122.820 0.140 0.000 1.908 400 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 400 A C 2.302 179.895 177.584 0.016 0.000 1.181 400 A CA 2.068 54.158 52.037 0.088 0.000 0.627 400 A CB -1.255 17.883 19.000 0.230 0.000 0.818 400 A HN 0.529 nan 8.150 nan 0.000 0.445 401 I N -0.798 119.792 120.570 0.032 0.000 2.252 401 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 401 I C 2.734 178.838 176.117 -0.021 0.000 1.102 401 I CA 1.537 62.860 61.300 0.038 0.000 1.385 401 I CB -0.313 37.707 38.000 0.032 0.000 1.064 401 I HN 0.423 nan 8.210 nan 0.000 0.414 402 M N 0.796 120.345 119.600 -0.085 0.000 2.159 402 M HA -0.262 4.218 4.480 -0.001 0.000 0.263 402 M C 2.260 178.475 176.300 -0.140 0.000 1.063 402 M CA 1.901 57.139 55.300 -0.105 0.000 1.110 402 M CB -0.758 31.761 32.600 -0.135 0.000 1.374 402 M HN 0.302 nan 8.290 nan 0.000 0.411 403 Q N 0.025 119.662 119.800 -0.271 0.000 2.084 403 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 403 Q C 1.967 177.937 176.000 -0.049 0.000 0.978 403 Q CA 1.628 57.282 55.803 -0.248 0.000 0.844 403 Q CB -0.029 28.490 28.738 -0.365 0.000 0.898 403 Q HN 0.500 nan 8.270 nan 0.000 0.426 404 I N 1.159 121.741 120.570 0.021 0.000 2.179 404 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 404 I C 2.147 178.415 176.117 0.252 0.000 1.088 404 I CA 1.545 62.952 61.300 0.179 0.000 1.357 404 I CB -0.944 37.129 38.000 0.122 0.000 1.051 404 I HN 0.273 nan 8.210 nan 0.000 0.409 405 K N 0.860 121.341 120.400 0.135 0.000 2.032 405 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 405 K C 2.229 178.933 176.600 0.174 0.000 1.048 405 K CA 1.749 58.129 56.287 0.155 0.000 0.927 405 K CB -0.259 32.301 32.500 0.100 0.000 0.712 405 K HN 0.295 nan 8.250 nan 0.000 0.441 406 A N 1.578 124.461 122.820 0.104 0.000 1.877 406 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 406 A C 2.169 179.785 177.584 0.055 0.000 1.186 406 A CA 1.387 53.475 52.037 0.086 0.000 0.620 406 A CB -0.643 18.373 19.000 0.027 0.000 0.822 406 A HN 0.185 nan 8.150 nan 0.000 0.443 407 I N -1.854 118.730 120.570 0.022 0.000 2.142 407 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 407 I C 2.145 178.156 176.117 -0.178 0.000 1.078 407 I CA 1.518 62.761 61.300 -0.096 0.000 1.343 407 I CB -0.401 37.493 38.000 -0.176 0.000 1.046 407 I HN 0.310 nan 8.210 nan 0.000 0.405 408 F N 0.316 120.305 119.950 0.064 0.000 2.558 408 F HA -0.077 4.450 4.527 -0.001 0.000 0.298 408 F C 2.649 178.492 175.800 0.072 0.000 1.119 408 F CA 0.658 58.701 58.000 0.073 0.000 1.451 408 F CB -0.531 38.494 39.000 0.041 0.000 1.091 408 F HN -0.073 nan 8.300 nan 0.000 0.563 409 S N -0.283 115.520 115.700 0.170 0.000 2.402 409 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 409 S C 2.198 176.738 174.600 -0.099 0.000 1.021 409 S CA 1.061 59.286 58.200 0.043 0.000 0.974 409 S CB -0.245 63.010 63.200 0.091 0.000 0.800 409 S HN 0.139 nan 8.310 nan 0.000 0.484 410 V N 1.748 121.634 119.914 -0.046 0.000 2.300 410 V HA -0.015 4.104 4.120 -0.001 0.000 0.241 410 V C 2.165 178.272 176.094 0.022 0.000 1.034 410 V CA 1.114 63.379 62.300 -0.059 0.000 1.021 410 V CB -0.738 31.050 31.823 -0.059 0.000 0.662 410 V HN 0.374 nan 8.190 nan 0.000 0.458 411 L N -0.160 121.090 121.223 0.045 0.000 1.971 411 L HA -0.235 4.104 4.340 -0.001 0.000 0.215 411 L C 2.436 179.555 176.870 0.415 0.000 1.072 411 L CA 1.799 56.763 54.840 0.206 0.000 0.758 411 L CB -0.697 41.399 42.059 0.062 0.000 0.889 411 L HN 0.302 nan 8.230 nan 0.000 0.433 412 L N -0.823 120.625 121.223 0.374 0.000 2.362 412 L HA -0.151 4.188 4.340 -0.001 0.000 0.219 412 L C 2.574 179.613 176.870 0.281 0.000 1.134 412 L CA 0.907 56.013 54.840 0.443 0.000 0.807 412 L CB -0.444 41.873 42.059 0.429 0.000 0.927 412 L HN 0.272 nan 8.230 nan 0.000 0.447 413 R N -0.807 119.782 120.500 0.148 0.000 2.223 413 R HA -0.003 4.336 4.340 -0.001 0.000 0.198 413 R C 1.803 178.105 176.300 0.002 0.000 0.984 413 R CA 0.273 56.400 56.100 0.045 0.000 1.018 413 R CB 0.330 30.593 30.300 -0.061 0.000 0.945 413 R HN 0.286 nan 8.270 nan 0.000 0.479 414 E N -0.601 119.615 120.200 0.026 0.000 2.162 414 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 414 E C -0.102 176.300 176.600 -0.330 0.000 0.953 414 E CA 0.912 57.236 56.400 -0.126 0.000 0.849 414 E CB 0.324 30.007 29.700 -0.028 0.000 0.810 414 E HN 0.119 nan 8.360 nan 0.000 0.470 415 Y N -0.012 120.321 120.300 0.054 0.000 2.602 415 Y HA 0.393 4.943 4.550 -0.000 0.000 0.342 415 Y C 0.021 175.857 175.900 -0.107 0.000 1.029 415 Y CA -0.969 57.084 58.100 -0.077 0.000 1.080 415 Y CB 1.726 40.052 38.460 -0.224 0.000 1.284 415 Y HN -0.260 nan 8.280 nan 0.000 0.485 416 E N 1.180 121.346 120.200 -0.057 0.000 2.183 416 E HA 0.536 4.885 4.350 -0.001 0.000 0.271 416 E C -1.923 174.589 176.600 -0.147 0.000 0.919 416 E CA -0.534 55.886 56.400 0.033 0.000 0.781 416 E CB 1.008 30.709 29.700 0.002 0.000 1.140 416 E HN 0.430 nan 8.360 nan 0.000 0.402 417 F N 1.776 121.950 119.950 0.373 0.000 2.522 417 F HA 0.464 4.990 4.527 -0.001 0.000 0.324 417 F C 0.111 176.048 175.800 0.227 0.000 1.077 417 F CA -0.654 57.511 58.000 0.276 0.000 0.944 417 F CB 1.969 41.119 39.000 0.249 0.000 1.175 417 F HN 0.346 nan 8.300 nan 0.000 0.468 418 E N 1.917 122.286 120.200 0.282 0.000 2.356 418 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 418 E C -1.200 175.474 176.600 0.124 0.000 0.904 418 E CA -1.019 55.482 56.400 0.168 0.000 0.757 418 E CB 2.625 32.377 29.700 0.085 0.000 1.232 418 E HN 0.509 nan 8.360 nan 0.000 0.442 419 M N 1.527 121.188 119.600 0.100 0.000 2.228 419 M HA 0.182 4.662 4.480 -0.001 0.000 0.351 419 M C 0.588 176.964 176.300 0.126 0.000 1.233 419 M CA 0.294 55.679 55.300 0.142 0.000 1.129 419 M CB 0.741 33.443 32.600 0.171 0.000 1.604 419 M HN 0.688 nan 8.290 nan 0.000 0.457 420 A N 3.422 126.320 122.820 0.131 0.000 2.345 420 A HA 0.149 4.469 4.320 -0.001 0.000 0.225 420 A C 0.255 177.848 177.584 0.016 0.000 1.243 420 A CA 0.039 52.101 52.037 0.041 0.000 0.875 420 A CB 0.005 19.004 19.000 -0.002 0.000 0.929 420 A HN 0.855 nan 8.150 nan 0.000 0.502 421 Q N -1.561 118.267 119.800 0.046 0.000 2.565 421 Q HA 0.543 4.882 4.340 -0.001 0.000 0.294 421 Q C -3.195 172.811 176.000 0.009 0.000 1.005 421 Q CA -2.454 53.317 55.803 -0.053 0.000 0.771 421 Q CB 0.552 29.155 28.738 -0.225 0.000 1.486 421 Q HN -0.064 nan 8.270 nan 0.000 0.422 422 P HA 0.048 nan 4.420 nan 0.000 0.264 422 P C -2.116 175.254 177.300 0.118 0.000 1.183 422 P CA -0.643 62.472 63.100 0.026 0.000 0.763 422 P CB 0.207 31.900 31.700 -0.010 0.000 0.807 423 P HA -0.196 nan 4.420 nan 0.000 0.217 423 P C 0.709 178.175 177.300 0.277 0.000 1.148 423 P CA 1.497 64.751 63.100 0.258 0.000 0.828 423 P CB 0.030 31.787 31.700 0.096 0.000 0.783 424 E N -1.043 119.248 120.200 0.151 0.000 2.435 424 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 424 E C 1.834 178.491 176.600 0.096 0.000 1.029 424 E CA 0.837 57.314 56.400 0.129 0.000 0.865 424 E CB -0.733 29.012 29.700 0.074 0.000 0.833 424 E HN 0.330 nan 8.360 nan 0.000 0.510 425 S N -0.537 115.166 115.700 0.006 0.000 2.522 425 S HA -0.048 4.421 4.470 -0.001 0.000 0.227 425 S C 0.286 174.767 174.600 -0.199 0.000 0.986 425 S CA -0.154 57.968 58.200 -0.131 0.000 0.929 425 S CB -0.383 62.665 63.200 -0.252 0.000 0.769 425 S HN 0.130 nan 8.310 nan 0.000 0.529 426 Y N 3.884 124.187 120.300 0.006 0.000 2.436 426 Y HA 0.486 5.036 4.550 -0.001 0.000 0.336 426 Y C 0.906 176.879 175.900 0.122 0.000 1.049 426 Y CA -0.552 57.508 58.100 -0.067 0.000 1.294 426 Y CB 0.506 38.835 38.460 -0.220 0.000 1.179 426 Y HN 0.365 nan 8.280 nan 0.000 0.520 427 R N 1.087 121.709 120.500 0.202 0.000 2.752 427 R HA 0.557 4.897 4.340 -0.001 0.000 0.271 427 R C -1.523 174.957 176.300 0.299 0.000 1.026 427 R CA -1.146 55.174 56.100 0.367 0.000 0.901 427 R CB 1.142 31.560 30.300 0.197 0.000 1.243 427 R HN 0.355 nan 8.270 nan 0.000 0.463 428 N N 0.226 119.091 118.700 0.276 0.000 2.489 428 N HA 0.181 4.920 4.740 -0.001 0.000 0.284 428 N C -1.443 173.939 175.510 -0.213 0.000 1.158 428 N CA -0.315 52.736 53.050 0.002 0.000 0.965 428 N CB 1.226 39.555 38.487 -0.264 0.000 1.195 428 N HN 0.558 nan 8.380 nan 0.000 0.506 429 D N 0.044 120.306 120.400 -0.229 0.000 2.349 429 D HA 0.164 4.803 4.640 -0.001 0.000 0.232 429 D C -0.504 175.646 176.300 -0.251 0.000 1.071 429 D CA -0.154 53.754 54.000 -0.154 0.000 0.832 429 D CB 0.240 41.010 40.800 -0.049 0.000 1.086 429 D HN 0.486 nan 8.370 nan 0.000 0.504 430 H N 0.931 119.991 119.070 -0.017 0.000 2.487 430 H HA 0.102 4.658 4.556 -0.001 0.000 0.290 430 H C 1.670 176.945 175.328 -0.089 0.000 1.081 430 H CA 0.067 56.075 56.048 -0.068 0.000 1.116 430 H CB 0.685 30.372 29.762 -0.125 0.000 1.560 430 H HN 0.305 nan 8.280 nan 0.000 0.548 431 S N -0.201 115.515 115.700 0.027 0.000 2.522 431 S HA 0.024 4.494 4.470 -0.001 0.000 0.227 431 S C 0.819 175.432 174.600 0.022 0.000 0.986 431 S CA 0.162 58.372 58.200 0.016 0.000 0.929 431 S CB 0.254 63.460 63.200 0.009 0.000 0.769 431 S HN 0.044 nan 8.310 nan 0.000 0.529 432 K N 0.456 120.861 120.400 0.008 0.000 2.267 432 K HA 0.446 4.765 4.320 -0.001 0.000 0.246 432 K C 0.703 177.288 176.600 -0.026 0.000 0.954 432 K CA -0.945 55.337 56.287 -0.008 0.000 0.824 432 K CB 0.957 33.432 32.500 -0.042 0.000 1.167 432 K HN 0.011 nan 8.250 nan 0.000 0.431 433 M N 0.279 119.813 119.600 -0.110 0.000 2.267 433 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 433 M C 0.630 176.804 176.300 -0.210 0.000 1.063 433 M CA 1.073 56.249 55.300 -0.207 0.000 1.090 433 M CB -0.464 31.653 32.600 -0.806 0.000 1.392 433 M HN 0.147 nan 8.290 nan 0.000 0.422 434 V N 1.747 121.530 119.914 -0.218 0.000 2.334 434 V HA 0.168 4.287 4.120 -0.001 0.000 0.267 434 V C 0.187 176.249 176.094 -0.054 0.000 1.040 434 V CA -0.837 61.366 62.300 -0.162 0.000 0.866 434 V CB 1.199 32.910 31.823 -0.187 0.000 1.019 434 V HN -0.092 nan 8.190 nan 0.000 0.468 435 V N 6.191 126.124 119.914 0.032 0.000 2.655 435 V HA 0.200 4.320 4.120 -0.001 0.000 0.300 435 V C 0.232 176.359 176.094 0.055 0.000 1.044 435 V CA -0.025 62.300 62.300 0.042 0.000 1.095 435 V CB 0.860 32.744 31.823 0.101 0.000 0.952 435 V HN 0.811 nan 8.190 nan 0.000 0.485 436 Q N 2.556 122.363 119.800 0.011 0.000 2.397 436 Q HA 0.478 4.817 4.340 -0.001 0.000 0.275 436 Q C -0.866 175.166 176.000 0.053 0.000 1.090 436 Q CA -1.138 54.702 55.803 0.062 0.000 0.809 436 Q CB 2.931 31.710 28.738 0.069 0.000 1.362 436 Q HN 0.624 nan 8.270 nan 0.000 0.431 437 L N 1.508 122.777 121.223 0.077 0.000 2.453 437 L HA 0.364 4.704 4.340 -0.001 0.000 0.272 437 L C -0.439 176.443 176.870 0.020 0.000 1.182 437 L CA 0.403 55.260 54.840 0.028 0.000 0.858 437 L CB 0.573 42.582 42.059 -0.084 0.000 1.120 437 L HN 0.755 nan 8.230 nan 0.000 0.474 438 A N 5.012 127.833 122.820 0.002 0.000 2.286 438 A HA 0.588 4.908 4.320 -0.001 0.000 0.286 438 A C -0.396 177.172 177.584 -0.027 0.000 1.097 438 A CA -0.446 51.590 52.037 -0.002 0.000 0.821 438 A CB 0.439 19.437 19.000 -0.004 0.000 1.076 438 A HN 0.814 nan 8.150 nan 0.000 0.490 439 Q N 0.741 120.526 119.800 -0.025 0.000 2.297 439 Q HA 0.512 4.852 4.340 -0.001 0.000 0.268 439 Q C -2.247 173.715 176.000 -0.063 0.000 1.045 439 Q CA -1.782 53.993 55.803 -0.047 0.000 0.861 439 Q CB 1.236 29.955 28.738 -0.033 0.000 1.344 439 Q HN 0.713 nan 8.270 nan 0.000 0.452 440 P HA 0.258 nan 4.420 nan 0.000 0.274 440 P C -1.451 175.756 177.300 -0.155 0.000 1.231 440 P CA -0.348 62.689 63.100 -0.104 0.000 0.790 440 P CB 0.841 32.476 31.700 -0.109 0.000 0.951 441 A N 1.512 124.276 122.820 -0.093 0.000 3.410 441 A HA 0.401 4.720 4.320 -0.001 0.000 0.276 441 A C -0.139 177.498 177.584 0.088 0.000 0.995 441 A CA -0.580 51.450 52.037 -0.013 0.000 0.934 441 A CB -0.497 18.528 19.000 0.042 0.000 1.191 441 A HN 0.559 nan 8.150 nan 0.000 0.511 442 C N 0.904 120.217 119.300 0.022 0.000 2.514 442 C HA 0.607 5.066 4.460 -0.001 0.000 0.392 442 C C 0.536 175.595 174.990 0.116 0.000 1.294 442 C CA -0.224 58.814 59.018 0.033 0.000 1.957 442 C CB 0.084 27.804 27.740 -0.033 0.000 2.541 442 C HN 0.533 nan 8.230 nan 0.000 0.569 443 V N 4.732 124.681 119.914 0.057 0.000 2.709 443 V HA 0.501 4.620 4.120 -0.001 0.000 0.308 443 V C -0.113 175.980 176.094 -0.000 0.000 1.062 443 V CA -0.701 61.644 62.300 0.075 0.000 0.901 443 V CB 1.841 33.722 31.823 0.098 0.000 1.003 443 V HN 0.820 nan 8.190 nan 0.000 0.425 444 R N 2.851 123.345 120.500 -0.009 0.000 2.428 444 R HA 0.638 4.977 4.340 -0.001 0.000 0.294 444 R C -1.294 174.928 176.300 -0.130 0.000 1.000 444 R CA -0.462 55.541 56.100 -0.161 0.000 0.960 444 R CB 1.586 31.798 30.300 -0.146 0.000 1.076 444 R HN 0.785 nan 8.270 nan 0.000 0.475 445 Y N -0.931 119.180 120.300 -0.316 0.000 2.576 445 Y HA 0.711 5.261 4.550 -0.001 0.000 0.346 445 Y C -0.807 174.953 175.900 -0.232 0.000 1.018 445 Y CA -1.577 56.242 58.100 -0.469 0.000 1.050 445 Y CB 1.614 39.540 38.460 -0.889 0.000 1.280 445 Y HN 0.549 nan 8.280 nan 0.000 0.474 446 R N 1.924 122.519 120.500 0.158 0.000 2.561 446 R HA 0.424 4.763 4.340 -0.001 0.000 0.266 446 R C -1.367 175.062 176.300 0.214 0.000 1.091 446 R CA -0.809 55.403 56.100 0.186 0.000 0.927 446 R CB 1.633 31.930 30.300 -0.004 0.000 1.240 446 R HN 0.998 nan 8.270 nan 0.000 0.449 447 R N 2.905 123.462 120.500 0.094 0.000 2.640 447 R HA 0.066 4.406 4.340 -0.001 0.000 0.270 447 R C 0.048 176.248 176.300 -0.167 0.000 1.024 447 R CA 0.407 56.330 56.100 -0.294 0.000 1.085 447 R CB 0.489 30.637 30.300 -0.254 0.000 0.963 447 R HN 0.447 nan 8.270 nan 0.000 0.426 448 R N 1.535 121.914 120.500 -0.202 0.000 2.615 448 R HA 0.132 4.471 4.340 -0.001 0.000 0.270 448 R C 0.177 176.423 176.300 -0.091 0.000 1.081 448 R CA 0.030 56.067 56.100 -0.104 0.000 1.154 448 R CB 0.749 31.004 30.300 -0.075 0.000 1.063 448 R HN 0.748 nan 8.270 nan 0.000 0.519 449 T N 0.000 114.518 114.554 -0.059 0.000 3.816 449 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 449 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 449 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658