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 3kpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.739 174.900 -0.268 0.000 0.946 1 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 2 S N 0.201 115.692 115.700 -0.348 0.000 2.578 2 S HA 0.805 5.272 4.470 -0.005 0.000 0.283 2 S C -0.618 173.683 174.600 -0.498 0.000 1.195 2 S CA -0.645 57.389 58.200 -0.276 0.000 1.050 2 S CB 0.980 64.099 63.200 -0.135 0.000 1.012 2 S HN 0.563 nan 8.310 nan 0.000 0.511 3 H N 0.273 119.347 119.070 0.007 0.000 2.985 3 H HA 0.649 5.201 4.556 -0.006 0.000 0.360 3 H C -0.683 174.665 175.328 0.034 0.000 1.221 3 H CA -0.686 55.373 56.048 0.018 0.000 1.121 3 H CB 2.003 31.767 29.762 0.003 0.000 1.854 3 H HN 0.709 nan 8.280 nan 0.000 0.551 4 S N 1.018 116.833 115.700 0.192 0.000 2.546 4 S HA 0.601 5.068 4.470 -0.005 0.000 0.274 4 S C -0.750 173.938 174.600 0.147 0.000 1.121 4 S CA -0.935 57.349 58.200 0.139 0.000 0.887 4 S CB 2.646 65.905 63.200 0.098 0.000 1.094 4 S HN 0.597 nan 8.310 nan 0.000 0.474 5 M N 2.656 122.326 119.600 0.117 0.000 2.321 5 M HA 0.636 5.113 4.480 -0.005 0.000 0.315 5 M C -1.397 174.906 176.300 0.005 0.000 1.052 5 M CA -0.405 54.969 55.300 0.123 0.000 0.936 5 M CB 1.377 34.066 32.600 0.147 0.000 1.639 5 M HN 0.752 nan 8.290 nan 0.000 0.433 6 R N 3.605 124.048 120.500 -0.095 0.000 2.673 6 R HA 0.430 4.766 4.340 -0.005 0.000 0.281 6 R C -2.061 173.854 176.300 -0.640 0.000 0.991 6 R CA -0.576 55.274 56.100 -0.417 0.000 0.896 6 R CB 1.787 31.708 30.300 -0.632 0.000 1.201 6 R HN 0.691 nan 8.270 nan 0.000 0.457 7 Y N 1.653 121.603 120.300 -0.585 0.000 2.341 7 Y HA 0.465 5.011 4.550 -0.006 0.000 0.337 7 Y C -0.142 175.462 175.900 -0.494 0.000 1.014 7 Y CA -0.494 57.375 58.100 -0.386 0.000 1.111 7 Y CB 1.310 39.576 38.460 -0.325 0.000 1.194 7 Y HN 0.362 nan 8.280 nan 0.000 0.462 8 F N 3.273 123.385 119.950 0.270 0.000 2.449 8 F HA 0.425 4.950 4.527 -0.003 0.000 0.342 8 F C -0.974 175.028 175.800 0.336 0.000 1.127 8 F CA -1.130 56.994 58.000 0.207 0.000 0.975 8 F CB 0.832 39.912 39.000 0.134 0.000 1.146 8 F HN 0.306 nan 8.300 nan 0.000 0.444 9 Y N 1.223 121.602 120.300 0.132 0.000 2.341 9 Y HA 0.535 5.081 4.550 -0.006 0.000 0.337 9 Y C 0.206 176.057 175.900 -0.081 0.000 1.014 9 Y CA -1.897 56.135 58.100 -0.114 0.000 1.111 9 Y CB 1.805 40.147 38.460 -0.196 0.000 1.194 9 Y HN 0.412 nan 8.280 nan 0.000 0.462 10 T N 2.429 116.965 114.554 -0.029 0.000 2.812 10 T HA 0.751 5.098 4.350 -0.005 0.000 0.282 10 T C -0.557 174.152 174.700 0.015 0.000 0.990 10 T CA -0.744 61.371 62.100 0.026 0.000 0.960 10 T CB 1.316 70.201 68.868 0.028 0.000 0.948 10 T HN 0.674 nan 8.240 nan 0.000 0.438 11 A N 4.100 127.027 122.820 0.178 0.000 2.291 11 A HA 0.795 5.112 4.320 -0.005 0.000 0.311 11 A C -0.424 177.288 177.584 0.213 0.000 1.224 11 A CA -0.801 51.408 52.037 0.287 0.000 0.821 11 A CB 0.365 19.642 19.000 0.461 0.000 1.172 11 A HN 0.848 nan 8.150 nan 0.000 0.494 12 M N 3.214 122.913 119.600 0.165 0.000 2.018 12 M HA 0.273 4.750 4.480 -0.005 0.000 0.311 12 M C 0.355 176.721 176.300 0.110 0.000 0.928 12 M CA -0.245 55.124 55.300 0.116 0.000 0.911 12 M CB 1.886 34.528 32.600 0.069 0.000 1.447 12 M HN 0.748 nan 8.290 nan 0.000 0.407 13 S N 3.080 118.854 115.700 0.123 0.000 2.585 13 S HA 0.630 5.097 4.470 -0.005 0.000 0.273 13 S C 0.055 174.694 174.600 0.064 0.000 1.339 13 S CA -0.668 57.597 58.200 0.108 0.000 1.028 13 S CB 0.619 63.907 63.200 0.146 0.000 0.906 13 S HN 0.840 nan 8.310 nan 0.000 0.528 14 R N -0.439 120.093 120.500 0.054 0.000 2.797 14 R HA 0.341 4.678 4.340 -0.005 0.000 0.230 14 R C -3.432 172.886 176.300 0.030 0.000 1.591 14 R CA -1.427 54.691 56.100 0.029 0.000 1.501 14 R CB -0.338 29.978 30.300 0.026 0.000 1.524 14 R HN 0.351 nan 8.270 nan 0.000 0.711 15 P HA 0.041 nan 4.420 nan 0.000 0.262 15 P C 0.955 178.268 177.300 0.021 0.000 1.182 15 P CA 1.610 64.730 63.100 0.033 0.000 0.761 15 P CB 0.933 32.656 31.700 0.039 0.000 0.795 16 G N 3.039 111.851 108.800 0.021 0.000 2.195 16 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.246 16 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.246 16 G C 0.614 175.522 174.900 0.013 0.000 0.984 16 G CA -0.283 44.826 45.100 0.015 0.000 0.633 16 G HN 0.570 nan 8.290 nan 0.000 0.525 17 R N 0.051 120.561 120.500 0.016 0.000 2.668 17 R HA 0.498 4.835 4.340 -0.005 0.000 0.435 17 R C 0.959 177.271 176.300 0.019 0.000 1.059 17 R CA 0.392 56.501 56.100 0.014 0.000 1.073 17 R CB 0.759 31.065 30.300 0.011 0.000 1.401 17 R HN 1.524 nan 8.270 nan 0.000 0.590 18 G N 1.069 109.882 108.800 0.022 0.000 2.660 18 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.247 18 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.247 18 G C -0.784 174.137 174.900 0.035 0.000 1.328 18 G CA -0.888 44.227 45.100 0.025 0.000 0.884 18 G HN 0.112 nan 8.290 nan 0.000 0.531 19 E N 0.872 121.096 120.200 0.039 0.000 2.349 19 E HA 0.423 4.769 4.350 -0.005 0.000 0.265 19 E C -2.008 174.633 176.600 0.069 0.000 1.064 19 E CA -1.362 55.069 56.400 0.051 0.000 0.886 19 E CB 0.441 30.169 29.700 0.047 0.000 1.036 19 E HN 0.248 nan 8.360 nan 0.000 0.413 20 P HA -0.019 nan 4.420 nan 0.000 0.264 20 P C -0.128 177.256 177.300 0.140 0.000 1.183 20 P CA 0.372 63.542 63.100 0.116 0.000 0.763 20 P CB 0.397 32.183 31.700 0.143 0.000 0.807 21 R N 3.187 123.764 120.500 0.128 0.000 2.491 21 R HA 0.334 4.671 4.340 -0.005 0.000 0.283 21 R C -1.047 175.384 176.300 0.218 0.000 1.072 21 R CA -0.172 56.008 56.100 0.133 0.000 1.048 21 R CB 0.030 30.372 30.300 0.070 0.000 0.983 21 R HN 0.356 nan 8.270 nan 0.000 0.450 22 F N 6.213 126.208 119.950 0.075 0.000 2.477 22 F HA 0.498 5.022 4.527 -0.005 0.000 0.335 22 F C -1.136 174.731 175.800 0.111 0.000 1.130 22 F CA -0.780 57.276 58.000 0.094 0.000 0.948 22 F CB 0.952 40.024 39.000 0.119 0.000 1.154 22 F HN 0.321 nan 8.300 nan 0.000 0.439 23 I N 5.083 125.319 120.570 -0.557 0.000 2.509 23 I HA 0.425 4.592 4.170 -0.005 0.000 0.293 23 I C -0.734 175.037 176.117 -0.577 0.000 1.020 23 I CA -0.559 60.518 61.300 -0.372 0.000 1.088 23 I CB 2.496 40.404 38.000 -0.153 0.000 1.267 23 I HN 0.499 nan 8.210 nan 0.000 0.430 24 T N 5.174 119.576 114.554 -0.254 0.000 2.861 24 T HA 0.588 4.934 4.350 -0.005 0.000 0.287 24 T C -0.639 174.134 174.700 0.122 0.000 1.003 24 T CA -0.567 61.493 62.100 -0.067 0.000 0.977 24 T CB 2.121 70.946 68.868 -0.073 0.000 0.996 24 T HN 0.408 nan 8.240 nan 0.000 0.448 25 V N 0.162 120.221 119.914 0.241 0.000 2.709 25 V HA 1.029 5.145 4.120 -0.005 0.000 0.308 25 V C 0.066 176.292 176.094 0.220 0.000 1.062 25 V CA -0.898 61.520 62.300 0.197 0.000 0.901 25 V CB 1.677 33.637 31.823 0.227 0.000 1.003 25 V HN 0.993 nan 8.190 nan 0.000 0.425 26 G N 2.397 111.097 108.800 -0.167 0.000 2.416 26 G HA2 0.694 4.651 3.960 -0.005 0.000 0.329 26 G HA3 0.694 4.651 3.960 -0.005 0.000 0.329 26 G C -1.876 172.796 174.900 -0.381 0.000 1.173 26 G CA -0.641 44.144 45.100 -0.524 0.000 0.929 26 G HN 0.660 nan 8.290 nan 0.000 0.475 27 Y N 0.376 120.739 120.300 0.104 0.000 2.425 27 Y HA 0.488 5.034 4.550 -0.005 0.000 0.344 27 Y C -0.085 176.106 175.900 0.486 0.000 0.969 27 Y CA -0.730 57.611 58.100 0.402 0.000 1.052 27 Y CB 2.858 41.539 38.460 0.368 0.000 1.215 27 Y HN 0.372 nan 8.280 nan 0.000 0.451 28 V N 4.440 124.728 119.914 0.622 0.000 2.417 28 V HA 0.274 4.390 4.120 -0.005 0.000 0.291 28 V C -0.122 176.222 176.094 0.417 0.000 1.024 28 V CA -0.869 61.654 62.300 0.372 0.000 0.861 28 V CB 0.968 32.880 31.823 0.148 0.000 0.985 28 V HN 0.968 nan 8.190 nan 0.000 0.436 29 D N 3.198 123.799 120.400 0.335 0.000 3.584 29 D HA -0.255 4.381 4.640 -0.005 0.000 0.153 29 D C 0.465 176.985 176.300 0.367 0.000 0.949 29 D CA 1.816 55.988 54.000 0.287 0.000 1.011 29 D CB -0.229 40.742 40.800 0.284 0.000 0.476 29 D HN 0.739 nan 8.370 nan 0.000 0.460 30 D N 0.951 121.569 120.400 0.363 0.000 2.460 30 D HA 0.126 4.763 4.640 -0.005 0.000 0.229 30 D C -0.240 176.507 176.300 0.745 0.000 1.170 30 D CA 0.411 54.689 54.000 0.463 0.000 0.827 30 D CB 0.052 40.952 40.800 0.167 0.000 0.973 30 D HN 0.062 nan 8.370 nan 0.000 0.496 31 T N 1.376 116.349 114.554 0.699 0.000 2.833 31 T HA 0.267 4.614 4.350 -0.005 0.000 0.297 31 T C 0.004 174.864 174.700 0.266 0.000 1.015 31 T CA -0.618 61.783 62.100 0.502 0.000 0.963 31 T CB 1.918 71.091 68.868 0.507 0.000 0.955 31 T HN 0.022 nan 8.240 nan 0.000 0.449 32 L N 4.925 126.073 121.223 -0.125 0.000 2.410 32 L HA 0.397 4.733 4.340 -0.005 0.000 0.273 32 L C 0.451 177.239 176.870 -0.137 0.000 1.152 32 L CA 0.218 54.733 54.840 -0.541 0.000 0.855 32 L CB -0.009 41.705 42.059 -0.575 0.000 1.129 32 L HN 0.755 nan 8.230 nan 0.000 0.463 33 F N 4.071 123.861 119.950 -0.266 0.000 2.752 33 F HA 0.564 5.088 4.527 -0.005 0.000 0.310 33 F C -0.264 175.410 175.800 -0.208 0.000 1.097 33 F CA -0.336 57.461 58.000 -0.337 0.000 1.238 33 F CB 0.052 38.760 39.000 -0.486 0.000 1.061 33 F HN 0.253 nan 8.300 nan 0.000 0.591 34 V N 1.721 121.297 119.914 -0.563 0.000 3.120 34 V HA 0.667 4.784 4.120 -0.005 0.000 0.303 34 V C -1.491 174.502 176.094 -0.168 0.000 1.238 34 V CA -0.858 61.269 62.300 -0.290 0.000 1.008 34 V CB 2.549 34.183 31.823 -0.315 0.000 1.064 34 V HN 0.541 nan 8.190 nan 0.000 0.434 35 R N 3.891 124.393 120.500 0.004 0.000 2.707 35 R HA 0.787 5.123 4.340 -0.005 0.000 0.272 35 R C -2.290 174.116 176.300 0.175 0.000 1.011 35 R CA -0.648 55.482 56.100 0.049 0.000 0.893 35 R CB 2.075 32.366 30.300 -0.015 0.000 1.233 35 R HN 0.652 nan 8.270 nan 0.000 0.464 36 F N 1.440 121.386 119.950 -0.006 0.000 2.596 36 F HA 0.462 4.986 4.527 -0.006 0.000 0.311 36 F C -1.890 173.895 175.800 -0.026 0.000 1.116 36 F CA -0.557 57.449 58.000 0.011 0.000 0.957 36 F CB 2.486 41.516 39.000 0.049 0.000 1.250 36 F HN 0.742 nan 8.300 nan 0.000 0.444 37 D N 2.477 122.436 120.400 -0.735 0.000 2.788 37 D HA 0.197 4.834 4.640 -0.005 0.000 0.247 37 D C 0.373 176.278 176.300 -0.657 0.000 1.236 37 D CA 0.020 53.726 54.000 -0.490 0.000 0.898 37 D CB 2.175 42.821 40.800 -0.257 0.000 1.401 37 D HN 0.514 nan 8.370 nan 0.000 0.549 38 S N 2.386 117.905 115.700 -0.301 0.000 2.474 38 S HA -0.131 4.335 4.470 -0.005 0.000 0.235 38 S C 0.891 175.434 174.600 -0.095 0.000 0.997 38 S CA 0.737 58.872 58.200 -0.109 0.000 0.949 38 S CB 0.074 63.394 63.200 0.199 0.000 0.766 38 S HN 0.371 nan 8.310 nan 0.000 0.517 39 D N 1.883 122.221 120.400 -0.103 0.000 2.328 39 D HA 0.459 5.096 4.640 -0.005 0.000 0.221 39 D C 0.680 176.922 176.300 -0.096 0.000 1.072 39 D CA 0.287 54.245 54.000 -0.070 0.000 0.850 39 D CB 0.311 41.084 40.800 -0.046 0.000 0.922 39 D HN 0.601 nan 8.370 nan 0.000 0.516 40 A N -0.334 122.393 122.820 -0.155 0.000 2.366 40 A HA 0.253 4.569 4.320 -0.005 0.000 0.249 40 A C 1.716 179.242 177.584 -0.097 0.000 1.084 40 A CA -0.154 51.800 52.037 -0.139 0.000 0.794 40 A CB 0.416 19.298 19.000 -0.197 0.000 1.034 40 A HN 0.089 nan 8.150 nan 0.000 0.491 41 T N 1.058 115.568 114.554 -0.073 0.000 2.597 41 T HA -0.093 4.254 4.350 -0.005 0.000 0.267 41 T C 0.788 175.463 174.700 -0.041 0.000 1.053 41 T CA 2.295 64.365 62.100 -0.049 0.000 1.165 41 T CB -0.177 68.665 68.868 -0.042 0.000 0.863 41 T HN 0.591 nan 8.240 nan 0.000 0.427 42 S N 1.909 117.582 115.700 -0.045 0.000 2.399 42 S HA 0.387 4.854 4.470 -0.005 0.000 0.215 42 S C -2.738 171.840 174.600 -0.037 0.000 1.456 42 S CA -1.104 57.082 58.200 -0.024 0.000 1.199 42 S CB 1.372 64.567 63.200 -0.009 0.000 1.063 42 S HN 0.181 nan 8.310 nan 0.000 0.476 43 P HA 0.116 nan 4.420 nan 0.000 0.260 43 P C -0.169 177.153 177.300 0.038 0.000 1.185 43 P CA 0.200 63.188 63.100 -0.188 0.000 0.763 43 P CB 0.333 31.867 31.700 -0.276 0.000 0.776 44 R N 1.479 122.007 120.500 0.047 0.000 2.781 44 R HA 0.497 4.834 4.340 -0.005 0.000 0.269 44 R C -0.823 175.734 176.300 0.428 0.000 1.025 44 R CA -1.263 55.039 56.100 0.337 0.000 0.914 44 R CB 0.940 31.369 30.300 0.216 0.000 1.236 44 R HN 0.068 nan 8.270 nan 0.000 0.465 45 K N 1.946 122.664 120.400 0.530 0.000 2.453 45 K HA 0.052 4.369 4.320 -0.005 0.000 0.280 45 K C -0.536 176.274 176.600 0.351 0.000 1.045 45 K CA 0.683 57.254 56.287 0.474 0.000 1.059 45 K CB 0.497 33.288 32.500 0.485 0.000 0.901 45 K HN 0.518 nan 8.250 nan 0.000 0.475 46 E N 3.992 124.313 120.200 0.201 0.000 2.199 46 E HA 0.278 4.624 4.350 -0.005 0.000 0.269 46 E C -2.344 174.225 176.600 -0.052 0.000 0.899 46 E CA -2.161 54.208 56.400 -0.052 0.000 0.772 46 E CB 1.856 31.508 29.700 -0.080 0.000 1.155 46 E HN 0.313 nan 8.360 nan 0.000 0.408 47 P HA 0.058 nan 4.420 nan 0.000 0.271 47 P C -0.249 176.964 177.300 -0.145 0.000 1.216 47 P CA -0.085 62.934 63.100 -0.135 0.000 0.776 47 P CB 0.937 32.454 31.700 -0.304 0.000 0.881 48 R N 0.764 121.174 120.500 -0.150 0.000 2.549 48 R HA 0.479 4.816 4.340 -0.005 0.000 0.344 48 R C 0.018 176.187 176.300 -0.217 0.000 0.979 48 R CA -0.179 55.820 56.100 -0.168 0.000 1.140 48 R CB 1.058 31.265 30.300 -0.156 0.000 1.377 48 R HN 0.548 nan 8.270 nan 0.000 0.541 49 A N 1.497 124.110 122.820 -0.346 0.000 2.486 49 A HA 0.542 4.858 4.320 -0.005 0.000 0.300 49 A C -2.203 175.057 177.584 -0.539 0.000 1.048 49 A CA -1.190 50.530 52.037 -0.527 0.000 0.696 49 A CB 1.915 20.316 19.000 -0.999 0.000 1.278 49 A HN -0.196 nan 8.150 nan 0.000 0.405 50 P HA -0.130 nan 4.420 nan 0.000 0.218 50 P C 1.364 178.598 177.300 -0.109 0.000 1.149 50 P CA 1.370 64.373 63.100 -0.161 0.000 0.817 50 P CB -0.160 31.515 31.700 -0.041 0.000 0.785 51 W N -0.642 120.650 121.300 -0.013 0.000 2.525 51 W HA 0.030 4.687 4.660 -0.006 0.000 0.259 51 W C 1.241 177.735 176.519 -0.041 0.000 1.253 51 W CA -0.190 57.138 57.345 -0.028 0.000 1.262 51 W CB -1.339 28.093 29.460 -0.048 0.000 1.122 51 W HN -0.140 nan 8.180 nan 0.000 0.607 52 I N 1.599 121.989 120.570 -0.300 0.000 3.226 52 I HA -0.048 4.119 4.170 -0.005 0.000 0.277 52 I C 2.240 178.413 176.117 0.093 0.000 1.243 52 I CA 0.956 62.159 61.300 -0.163 0.000 1.459 52 I CB -0.315 37.508 38.000 -0.294 0.000 1.093 52 I HN -0.125 nan 8.210 nan 0.000 0.453 53 E N -0.153 120.075 120.200 0.047 0.000 2.110 53 E HA -0.308 4.039 4.350 -0.005 0.000 0.193 53 E C 1.911 178.600 176.600 0.147 0.000 0.988 53 E CA 1.092 57.544 56.400 0.086 0.000 0.804 53 E CB -0.095 29.586 29.700 -0.032 0.000 0.745 53 E HN 0.489 nan 8.360 nan 0.000 0.458 54 Q N 1.045 120.905 119.800 0.100 0.000 2.135 54 Q HA -0.251 4.086 4.340 -0.005 0.000 0.218 54 Q C -0.029 176.032 176.000 0.102 0.000 1.058 54 Q CA 1.811 57.670 55.803 0.093 0.000 0.926 54 Q CB -0.131 28.661 28.738 0.090 0.000 1.065 54 Q HN 0.170 nan 8.270 nan 0.000 0.433 55 E N 0.508 120.736 120.200 0.046 0.000 2.452 55 E HA 0.078 4.425 4.350 -0.005 0.000 0.261 55 E C 0.158 176.862 176.600 0.175 0.000 0.987 55 E CA 0.696 57.043 56.400 -0.088 0.000 0.926 55 E CB 0.262 29.469 29.700 -0.821 0.000 0.934 55 E HN 0.439 nan 8.360 nan 0.000 0.452 56 G N 2.903 111.793 108.800 0.150 0.000 2.621 56 G HA2 0.144 4.101 3.960 -0.005 0.000 0.271 56 G HA3 0.144 4.101 3.960 -0.005 0.000 0.271 56 G C -1.356 173.762 174.900 0.363 0.000 1.236 56 G CA -0.905 44.335 45.100 0.233 0.000 0.958 56 G HN 0.304 nan 8.290 nan 0.000 0.512 57 P HA -0.108 nan 4.420 nan 0.000 0.217 57 P C 1.073 178.538 177.300 0.276 0.000 1.148 57 P CA 1.268 64.561 63.100 0.322 0.000 0.828 57 P CB 0.296 32.109 31.700 0.190 0.000 0.783 58 E N -0.945 119.371 120.200 0.193 0.000 2.072 58 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 58 E C 2.128 178.794 176.600 0.110 0.000 0.985 58 E CA 0.874 57.354 56.400 0.133 0.000 0.801 58 E CB -1.355 28.404 29.700 0.098 0.000 0.750 58 E HN 0.289 nan 8.360 nan 0.000 0.452 59 Y N -0.122 120.149 120.300 -0.048 0.000 2.040 59 Y HA -0.341 4.205 4.550 -0.006 0.000 0.275 59 Y C 1.762 177.499 175.900 -0.272 0.000 1.171 59 Y CA 2.085 60.050 58.100 -0.225 0.000 1.123 59 Y CB -0.415 37.785 38.460 -0.434 0.000 0.963 59 Y HN 0.102 nan 8.280 nan 0.000 0.493 60 W N 0.568 122.069 121.300 0.335 0.000 2.363 60 W HA -0.173 4.483 4.660 -0.006 0.000 0.296 60 W C 2.187 178.760 176.519 0.090 0.000 1.212 60 W CA 1.030 58.508 57.345 0.221 0.000 1.260 60 W CB -0.430 29.152 29.460 0.203 0.000 1.131 60 W HN 0.105 nan 8.180 nan 0.000 0.530 61 D N -0.285 120.261 120.400 0.244 0.000 2.097 61 D HA -0.163 4.473 4.640 -0.005 0.000 0.197 61 D C 2.027 178.351 176.300 0.041 0.000 0.984 61 D CA 1.349 55.429 54.000 0.133 0.000 0.826 61 D CB -0.619 40.248 40.800 0.112 0.000 0.973 61 D HN 0.101 nan 8.370 nan 0.000 0.460 62 R N 0.774 121.261 120.500 -0.021 0.000 2.081 62 R HA -0.125 4.212 4.340 -0.005 0.000 0.235 62 R C 1.831 178.046 176.300 -0.143 0.000 1.131 62 R CA 1.172 57.221 56.100 -0.085 0.000 0.960 62 R CB 0.117 30.351 30.300 -0.110 0.000 0.856 62 R HN 0.047 nan 8.270 nan 0.000 0.436 63 E N -0.248 119.822 120.200 -0.216 0.000 2.106 63 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 63 E C 1.941 178.473 176.600 -0.113 0.000 0.984 63 E CA 1.611 57.877 56.400 -0.223 0.000 0.806 63 E CB -0.178 29.316 29.700 -0.342 0.000 0.750 63 E HN 0.391 nan 8.360 nan 0.000 0.458 64 T N 1.361 115.912 114.554 -0.005 0.000 2.708 64 T HA -0.185 4.162 4.350 -0.005 0.000 0.266 64 T C 1.868 176.515 174.700 -0.089 0.000 1.037 64 T CA 1.556 63.670 62.100 0.023 0.000 1.146 64 T CB -0.147 68.816 68.868 0.158 0.000 0.865 64 T HN 0.031 nan 8.240 nan 0.000 0.435 65 Q N 1.053 120.816 119.800 -0.061 0.000 2.030 65 Q HA -0.053 4.284 4.340 -0.005 0.000 0.204 65 Q C 2.117 178.031 176.000 -0.143 0.000 0.986 65 Q CA 1.582 57.338 55.803 -0.079 0.000 0.843 65 Q CB -0.859 27.848 28.738 -0.051 0.000 0.904 65 Q HN 0.582 nan 8.270 nan 0.000 0.420 66 I N -0.164 120.311 120.570 -0.158 0.000 2.113 66 I HA -0.401 3.765 4.170 -0.005 0.000 0.242 66 I C 2.223 178.181 176.117 -0.264 0.000 1.057 66 I CA 1.760 62.951 61.300 -0.181 0.000 1.314 66 I CB -0.448 37.450 38.000 -0.169 0.000 1.022 66 I HN 0.142 nan 8.210 nan 0.000 0.408 67 S N 0.090 115.553 115.700 -0.396 0.000 2.382 67 S HA -0.170 4.296 4.470 -0.005 0.000 0.228 67 S C 1.894 176.070 174.600 -0.706 0.000 1.027 67 S CA 1.209 58.989 58.200 -0.700 0.000 0.991 67 S CB -0.161 62.208 63.200 -1.386 0.000 0.823 67 S HN 0.387 nan 8.310 nan 0.000 0.469 68 K N 0.644 120.778 120.400 -0.443 0.000 2.057 68 K HA -0.019 4.298 4.320 -0.005 0.000 0.206 68 K C 2.324 178.810 176.600 -0.191 0.000 1.050 68 K CA 1.515 57.694 56.287 -0.180 0.000 0.935 68 K CB -0.459 32.018 32.500 -0.038 0.000 0.715 68 K HN 0.237 nan 8.250 nan 0.000 0.439 69 T N 1.383 115.822 114.554 -0.191 0.000 2.746 69 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 69 T C 1.460 176.027 174.700 -0.221 0.000 1.039 69 T CA 1.612 63.613 62.100 -0.165 0.000 1.142 69 T CB -0.383 68.408 68.868 -0.129 0.000 0.866 69 T HN 0.340 nan 8.240 nan 0.000 0.444 70 N N 0.310 118.823 118.700 -0.312 0.000 2.309 70 N HA -0.073 4.664 4.740 -0.005 0.000 0.182 70 N C 1.813 176.868 175.510 -0.758 0.000 1.018 70 N CA 1.100 53.920 53.050 -0.383 0.000 0.876 70 N CB -0.136 38.145 38.487 -0.343 0.000 0.972 70 N HN 0.292 nan 8.380 nan 0.000 0.434 71 T N 0.993 115.009 114.554 -0.896 0.000 2.720 71 T HA -0.140 4.206 4.350 -0.005 0.000 0.268 71 T C 1.783 176.305 174.700 -0.297 0.000 1.037 71 T CA 1.064 62.725 62.100 -0.732 0.000 1.144 71 T CB -0.120 68.609 68.868 -0.231 0.000 0.864 71 T HN 0.207 nan 8.240 nan 0.000 0.444 72 Q N 0.711 120.390 119.800 -0.202 0.000 2.079 72 Q HA -0.021 4.316 4.340 -0.005 0.000 0.200 72 Q C 2.684 178.621 176.000 -0.105 0.000 0.974 72 Q CA 1.346 57.083 55.803 -0.110 0.000 0.840 72 Q CB -1.268 27.417 28.738 -0.087 0.000 0.898 72 Q HN 0.494 nan 8.270 nan 0.000 0.430 73 T N 0.654 115.131 114.554 -0.128 0.000 2.635 73 T HA -0.182 4.165 4.350 -0.005 0.000 0.267 73 T C 1.679 176.271 174.700 -0.181 0.000 1.040 73 T CA 1.576 63.593 62.100 -0.137 0.000 1.156 73 T CB -0.510 68.293 68.868 -0.108 0.000 0.863 73 T HN 0.291 nan 8.240 nan 0.000 0.430 74 Y N 1.142 121.382 120.300 -0.100 0.000 2.421 74 Y HA 0.032 4.579 4.550 -0.006 0.000 0.292 74 Y C 2.624 178.540 175.900 0.028 0.000 1.136 74 Y CA 0.627 58.740 58.100 0.021 0.000 1.255 74 Y CB -0.127 38.429 38.460 0.160 0.000 0.991 74 Y HN 0.082 nan 8.280 nan 0.000 0.552 75 R N -0.178 120.365 120.500 0.072 0.000 2.073 75 R HA -0.149 4.188 4.340 -0.005 0.000 0.229 75 R C 2.140 178.434 176.300 -0.011 0.000 1.120 75 R CA 1.358 57.487 56.100 0.049 0.000 0.967 75 R CB -0.215 30.103 30.300 0.029 0.000 0.862 75 R HN 0.397 nan 8.270 nan 0.000 0.436 76 E N 1.229 121.394 120.200 -0.059 0.000 2.031 76 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 76 E C 1.482 177.994 176.600 -0.148 0.000 0.994 76 E CA 1.377 57.718 56.400 -0.097 0.000 0.800 76 E CB -0.053 29.583 29.700 -0.107 0.000 0.752 76 E HN 0.379 nan 8.360 nan 0.000 0.447 77 N N 0.193 118.781 118.700 -0.186 0.000 2.091 77 N HA -0.228 4.509 4.740 -0.005 0.000 0.193 77 N C 2.086 177.463 175.510 -0.220 0.000 1.021 77 N CA 1.240 54.140 53.050 -0.250 0.000 0.862 77 N CB -0.175 38.123 38.487 -0.316 0.000 1.018 77 N HN 0.166 nan 8.380 nan 0.000 0.429 78 L N 0.933 122.109 121.223 -0.078 0.000 2.056 78 L HA -0.134 4.203 4.340 -0.005 0.000 0.207 78 L C 2.548 179.370 176.870 -0.080 0.000 1.078 78 L CA 1.116 55.950 54.840 -0.010 0.000 0.749 78 L CB -0.251 41.878 42.059 0.117 0.000 0.901 78 L HN 0.144 nan 8.230 nan 0.000 0.433 79 R N -0.776 119.672 120.500 -0.086 0.000 2.080 79 R HA -0.151 4.185 4.340 -0.005 0.000 0.236 79 R C 2.261 178.442 176.300 -0.197 0.000 1.137 79 R CA 2.019 58.059 56.100 -0.101 0.000 0.943 79 R CB -0.885 29.368 30.300 -0.077 0.000 0.846 79 R HN 0.340 nan 8.270 nan 0.000 0.431 80 T N 1.126 115.499 114.554 -0.302 0.000 2.652 80 T HA -0.204 4.143 4.350 -0.005 0.000 0.267 80 T C 1.991 176.254 174.700 -0.729 0.000 1.039 80 T CA 1.594 63.368 62.100 -0.542 0.000 1.153 80 T CB -0.400 68.093 68.868 -0.626 0.000 0.863 80 T HN 0.421 nan 8.240 nan 0.000 0.428 81 A N 1.316 123.758 122.820 -0.631 0.000 1.917 81 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 81 A C 2.345 179.732 177.584 -0.329 0.000 1.182 81 A CA 1.408 53.061 52.037 -0.641 0.000 0.633 81 A CB -1.013 17.382 19.000 -1.008 0.000 0.819 81 A HN 0.492 nan 8.150 nan 0.000 0.448 82 L N -1.073 120.018 121.223 -0.220 0.000 1.990 82 L HA -0.279 4.058 4.340 -0.005 0.000 0.213 82 L C 2.982 179.832 176.870 -0.033 0.000 1.072 82 L CA 1.991 56.781 54.840 -0.083 0.000 0.755 82 L CB -0.556 41.472 42.059 -0.051 0.000 0.889 82 L HN 0.431 nan 8.230 nan 0.000 0.432 83 R N -1.149 119.300 120.500 -0.084 0.000 2.073 83 R HA -0.181 4.156 4.340 -0.005 0.000 0.234 83 R C 2.299 178.648 176.300 0.081 0.000 1.134 83 R CA 1.390 57.488 56.100 -0.004 0.000 0.952 83 R CB -0.600 29.693 30.300 -0.012 0.000 0.850 83 R HN 0.263 nan 8.270 nan 0.000 0.433 84 Y N -0.414 119.756 120.300 -0.217 0.000 2.315 84 Y HA -0.190 4.356 4.550 -0.006 0.000 0.288 84 Y C 1.435 177.067 175.900 -0.446 0.000 1.154 84 Y CA 0.646 58.523 58.100 -0.372 0.000 1.229 84 Y CB -0.472 37.668 38.460 -0.532 0.000 0.980 84 Y HN 0.120 nan 8.280 nan 0.000 0.540 85 Y N -0.425 119.928 120.300 0.089 0.000 2.507 85 Y HA 0.191 4.739 4.550 -0.002 0.000 0.254 85 Y C 0.409 176.340 175.900 0.053 0.000 1.171 85 Y CA -0.809 57.332 58.100 0.069 0.000 1.238 85 Y CB -0.376 38.135 38.460 0.085 0.000 1.148 85 Y HN 0.063 nan 8.280 nan 0.000 0.525 86 N N 1.203 119.987 118.700 0.139 0.000 2.740 86 N HA -0.227 4.510 4.740 -0.005 0.000 0.248 86 N C -0.636 174.937 175.510 0.105 0.000 1.062 86 N CA 0.735 53.843 53.050 0.097 0.000 0.704 86 N CB -1.326 37.209 38.487 0.081 0.000 0.968 86 N HN 0.540 nan 8.380 nan 0.000 0.547 87 Q N 0.017 119.882 119.800 0.108 0.000 2.214 87 Q HA 0.439 4.776 4.340 -0.005 0.000 0.251 87 Q C 0.441 176.498 176.000 0.094 0.000 0.936 87 Q CA -0.481 55.388 55.803 0.109 0.000 0.894 87 Q CB 1.440 30.235 28.738 0.096 0.000 1.252 87 Q HN 0.276 nan 8.270 nan 0.000 0.448 88 S N 0.732 116.500 115.700 0.113 0.000 2.579 88 S HA -0.026 4.441 4.470 -0.005 0.000 0.275 88 S C 0.431 175.102 174.600 0.119 0.000 1.345 88 S CA -0.070 58.189 58.200 0.100 0.000 1.031 88 S CB 0.546 63.801 63.200 0.092 0.000 0.892 88 S HN 0.644 nan 8.310 nan 0.000 0.529 89 E N 2.045 122.297 120.200 0.087 0.000 2.479 89 E HA 0.138 4.485 4.350 -0.005 0.000 0.193 89 E C 1.550 178.202 176.600 0.086 0.000 1.049 89 E CA 0.357 56.809 56.400 0.088 0.000 0.870 89 E CB 0.009 29.743 29.700 0.057 0.000 0.944 89 E HN 0.723 nan 8.360 nan 0.000 0.492 90 A N 1.171 124.038 122.820 0.079 0.000 2.081 90 A HA 0.163 4.479 4.320 -0.005 0.000 0.214 90 A C 1.377 178.987 177.584 0.043 0.000 1.158 90 A CA 0.549 52.618 52.037 0.054 0.000 0.724 90 A CB 0.052 19.077 19.000 0.040 0.000 0.826 90 A HN 0.205 nan 8.150 nan 0.000 0.463 91 G N -0.514 108.327 108.800 0.068 0.000 2.448 91 G HA2 0.419 4.376 3.960 -0.005 0.000 0.285 91 G HA3 0.419 4.376 3.960 -0.005 0.000 0.285 91 G C -0.126 174.708 174.900 -0.110 0.000 1.176 91 G CA 0.275 45.350 45.100 -0.041 0.000 0.852 91 G HN 0.240 nan 8.290 nan 0.000 0.530 92 S N 0.314 115.865 115.700 -0.249 0.000 2.499 92 S HA 0.494 4.961 4.470 -0.005 0.000 0.279 92 S C -0.370 173.954 174.600 -0.460 0.000 1.219 92 S CA -0.725 57.352 58.200 -0.206 0.000 1.062 92 S CB 0.139 63.270 63.200 -0.114 0.000 0.978 92 S HN 0.586 nan 8.310 nan 0.000 0.489 93 H N 3.003 122.076 119.070 0.004 0.000 2.894 93 H HA 0.547 5.101 4.556 -0.004 0.000 0.368 93 H C -0.827 174.495 175.328 -0.011 0.000 1.181 93 H CA -0.704 55.310 56.048 -0.057 0.000 1.146 93 H CB 1.560 31.315 29.762 -0.011 0.000 1.839 93 H HN 0.510 nan 8.280 nan 0.000 0.557 94 I N 2.445 123.040 120.570 0.043 0.000 2.466 94 I HA 0.286 4.453 4.170 -0.005 0.000 0.289 94 I C -0.417 175.791 176.117 0.153 0.000 1.026 94 I CA -0.413 60.935 61.300 0.081 0.000 1.078 94 I CB 2.041 40.054 38.000 0.021 0.000 1.249 94 I HN 0.215 nan 8.210 nan 0.000 0.429 95 I N 5.859 126.590 120.570 0.268 0.000 2.404 95 I HA 0.391 4.558 4.170 -0.005 0.000 0.293 95 I C -0.513 175.772 176.117 0.281 0.000 0.992 95 I CA -0.496 61.006 61.300 0.337 0.000 1.149 95 I CB 1.777 40.040 38.000 0.439 0.000 1.315 95 I HN 0.519 nan 8.210 nan 0.000 0.446 96 Q N 5.363 125.319 119.800 0.261 0.000 2.377 96 Q HA 0.606 4.943 4.340 -0.005 0.000 0.271 96 Q C -0.855 175.295 176.000 0.250 0.000 1.077 96 Q CA -0.876 55.062 55.803 0.224 0.000 0.820 96 Q CB 3.273 32.125 28.738 0.190 0.000 1.347 96 Q HN 0.461 nan 8.270 nan 0.000 0.444 97 R N 2.248 122.860 120.500 0.187 0.000 2.686 97 R HA 0.565 4.901 4.340 -0.005 0.000 0.283 97 R C -1.535 174.825 176.300 0.100 0.000 0.978 97 R CA -0.588 55.591 56.100 0.132 0.000 0.897 97 R CB 1.551 31.811 30.300 -0.066 0.000 1.192 97 R HN 0.596 nan 8.270 nan 0.000 0.457 98 M N 5.243 124.921 119.600 0.130 0.000 2.393 98 M HA 0.384 4.861 4.480 -0.005 0.000 0.316 98 M C -2.039 174.334 176.300 0.120 0.000 1.087 98 M CA -0.626 54.679 55.300 0.009 0.000 0.937 98 M CB 1.766 34.398 32.600 0.053 0.000 1.668 98 M HN 0.766 nan 8.290 nan 0.000 0.438 99 Y N 1.934 122.151 120.300 -0.138 0.000 2.592 99 Y HA 0.810 5.357 4.550 -0.006 0.000 0.334 99 Y C -0.798 175.169 175.900 0.111 0.000 1.136 99 Y CA -0.051 58.074 58.100 0.041 0.000 1.042 99 Y CB 0.979 39.471 38.460 0.054 0.000 1.325 99 Y HN 1.005 nan 8.280 nan 0.000 0.457 100 G N -0.057 108.887 108.800 0.240 0.000 2.351 100 G HA2 0.462 4.418 3.960 -0.005 0.000 0.279 100 G HA3 0.462 4.418 3.960 -0.005 0.000 0.279 100 G C -1.617 173.471 174.900 0.314 0.000 1.297 100 G CA -0.386 44.820 45.100 0.178 0.000 0.886 100 G HN 1.775 nan 8.290 nan 0.000 0.493 101 c N -0.887 117.847 118.600 0.224 0.000 2.985 101 c HA 0.837 5.403 4.570 -0.005 0.000 0.314 101 c C -1.377 172.825 174.090 0.187 0.000 1.215 101 c CA -1.281 55.171 56.329 0.204 0.000 1.414 101 c CB 1.529 44.086 42.510 0.078 0.000 1.842 101 c HN 0.723 nan 8.230 nan 0.000 0.477 102 D N 1.504 122.023 120.400 0.197 0.000 2.168 102 D HA 0.638 5.275 4.640 -0.005 0.000 0.246 102 D C 0.021 176.365 176.300 0.073 0.000 1.050 102 D CA -0.044 54.042 54.000 0.144 0.000 0.857 102 D CB 2.045 42.949 40.800 0.173 0.000 1.169 102 D HN 0.926 nan 8.370 nan 0.000 0.453 103 V N -1.208 118.746 119.914 0.066 0.000 2.914 103 V HA 0.959 5.076 4.120 -0.005 0.000 0.314 103 V C 0.462 176.577 176.094 0.036 0.000 1.084 103 V CA -0.867 61.458 62.300 0.041 0.000 0.963 103 V CB 1.636 33.483 31.823 0.039 0.000 1.025 103 V HN 0.478 nan 8.190 nan 0.000 0.432 104 G N 1.495 110.305 108.800 0.016 0.000 2.535 104 G HA2 0.590 4.547 3.960 -0.005 0.000 0.303 104 G HA3 0.590 4.547 3.960 -0.005 0.000 0.303 104 G C -1.848 173.063 174.900 0.017 0.000 1.237 104 G CA -1.368 43.733 45.100 0.002 0.000 0.986 104 G HN 0.627 nan 8.290 nan 0.000 0.494 105 P HA -0.079 nan 4.420 nan 0.000 0.219 105 P C 0.973 178.288 177.300 0.025 0.000 1.146 105 P CA 1.502 64.615 63.100 0.021 0.000 0.808 105 P CB 0.128 31.828 31.700 0.000 0.000 0.779 106 D N -2.118 118.287 120.400 0.010 0.000 2.349 106 D HA 0.104 4.741 4.640 -0.005 0.000 0.224 106 D C 1.317 177.616 176.300 -0.001 0.000 1.029 106 D CA 0.549 54.550 54.000 0.002 0.000 0.879 106 D CB -1.075 39.722 40.800 -0.005 0.000 0.906 106 D HN 0.181 nan 8.370 nan 0.000 0.528 107 G N 0.981 109.786 108.800 0.008 0.000 2.137 107 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.237 107 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.237 107 G C 0.204 175.095 174.900 -0.015 0.000 1.002 107 G CA 0.072 45.172 45.100 -0.000 0.000 0.702 107 G HN 0.650 nan 8.290 nan 0.000 0.515 108 R N 0.123 120.616 120.500 -0.012 0.000 2.459 108 R HA 0.574 4.910 4.340 -0.005 0.000 0.281 108 R C 0.276 176.565 176.300 -0.019 0.000 1.050 108 R CA -1.412 54.676 56.100 -0.020 0.000 1.055 108 R CB 0.737 31.025 30.300 -0.019 0.000 1.045 108 R HN 0.673 nan 8.270 nan 0.000 0.495 109 L N 3.698 124.904 121.223 -0.028 0.000 2.615 109 L HA -0.014 4.323 4.340 -0.005 0.000 0.271 109 L C 0.762 177.616 176.870 -0.026 0.000 1.183 109 L CA 0.530 55.353 54.840 -0.029 0.000 0.933 109 L CB 0.095 42.128 42.059 -0.043 0.000 1.199 109 L HN 0.807 nan 8.230 nan 0.000 0.487 110 L N 4.953 126.167 121.223 -0.015 0.000 2.168 110 L HA 0.176 4.513 4.340 -0.005 0.000 0.203 110 L C 0.890 177.732 176.870 -0.047 0.000 1.078 110 L CA 0.561 55.389 54.840 -0.019 0.000 0.780 110 L CB -0.080 41.980 42.059 0.002 0.000 0.939 110 L HN 0.841 nan 8.230 nan 0.000 0.451 111 R N -1.413 119.052 120.500 -0.058 0.000 2.709 111 R HA 0.502 4.838 4.340 -0.005 0.000 0.270 111 R C -1.108 175.078 176.300 -0.190 0.000 1.038 111 R CA -0.513 55.490 56.100 -0.162 0.000 0.872 111 R CB 0.716 30.864 30.300 -0.253 0.000 1.259 111 R HN -0.102 nan 8.270 nan 0.000 0.473 112 G N 0.756 109.401 108.800 -0.257 0.000 2.511 112 G HA2 0.708 4.665 3.960 -0.005 0.000 0.318 112 G HA3 0.708 4.665 3.960 -0.005 0.000 0.318 112 G C -1.746 172.961 174.900 -0.322 0.000 1.210 112 G CA -0.736 44.282 45.100 -0.136 0.000 0.969 112 G HN 0.375 nan 8.290 nan 0.000 0.484 113 Y N -0.685 119.677 120.300 0.103 0.000 2.524 113 Y HA 0.580 5.128 4.550 -0.005 0.000 0.347 113 Y C -0.626 175.390 175.900 0.192 0.000 1.005 113 Y CA -1.079 57.092 58.100 0.118 0.000 1.025 113 Y CB 3.075 41.598 38.460 0.105 0.000 1.275 113 Y HN 0.435 nan 8.280 nan 0.000 0.460 114 D N 2.201 122.811 120.400 0.350 0.000 2.452 114 D HA 0.216 4.852 4.640 -0.005 0.000 0.226 114 D C -1.716 174.817 176.300 0.389 0.000 1.366 114 D CA -0.259 53.950 54.000 0.350 0.000 0.986 114 D CB 1.435 42.403 40.800 0.279 0.000 1.420 114 D HN 0.757 nan 8.370 nan 0.000 0.583 115 Q N 1.964 121.980 119.800 0.360 0.000 2.331 115 Q HA 0.438 4.774 4.340 -0.005 0.000 0.272 115 Q C -1.701 174.512 176.000 0.355 0.000 1.062 115 Q CA -0.696 55.321 55.803 0.357 0.000 0.806 115 Q CB 2.321 31.233 28.738 0.290 0.000 1.312 115 Q HN 0.297 nan 8.270 nan 0.000 0.431 116 D N 0.831 121.472 120.400 0.402 0.000 2.342 116 D HA 0.743 5.380 4.640 -0.005 0.000 0.243 116 D C -1.303 175.227 176.300 0.384 0.000 1.019 116 D CA -0.438 53.804 54.000 0.404 0.000 0.864 116 D CB 1.867 42.953 40.800 0.476 0.000 1.315 116 D HN 0.511 nan 8.370 nan 0.000 0.468 117 A N 1.341 124.361 122.820 0.334 0.000 2.401 117 A HA 0.627 4.943 4.320 -0.005 0.000 0.310 117 A C -1.821 175.952 177.584 0.315 0.000 1.075 117 A CA -0.663 51.561 52.037 0.312 0.000 0.746 117 A CB 1.003 20.137 19.000 0.224 0.000 1.277 117 A HN 0.550 nan 8.150 nan 0.000 0.425 118 Y N 1.373 121.757 120.300 0.141 0.000 2.326 118 Y HA 0.413 4.963 4.550 -0.001 0.000 0.331 118 Y C -0.296 175.633 175.900 0.047 0.000 0.962 118 Y CA -0.920 57.212 58.100 0.054 0.000 1.167 118 Y CB 0.949 39.395 38.460 -0.024 0.000 1.148 118 Y HN 0.886 nan 8.280 nan 0.000 0.463 119 D N 4.569 124.766 120.400 -0.337 0.000 2.723 119 D HA -0.183 4.454 4.640 -0.005 0.000 0.236 119 D C 1.131 177.367 176.300 -0.107 0.000 1.138 119 D CA 1.846 55.670 54.000 -0.293 0.000 0.676 119 D CB -1.184 39.348 40.800 -0.447 0.000 1.069 119 D HN 1.260 nan 8.370 nan 0.000 0.430 120 G N -0.707 108.081 108.800 -0.020 0.000 2.159 120 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.256 120 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.256 120 G C 0.285 175.213 174.900 0.047 0.000 0.977 120 G CA 0.695 45.806 45.100 0.018 0.000 0.652 120 G HN 0.474 nan 8.290 nan 0.000 0.531 121 K N 0.730 121.173 120.400 0.071 0.000 2.259 121 K HA 0.381 4.698 4.320 -0.005 0.000 0.252 121 K C -0.611 176.098 176.600 0.181 0.000 0.936 121 K CA -1.018 55.332 56.287 0.105 0.000 0.810 121 K CB 1.052 33.604 32.500 0.087 0.000 1.143 121 K HN 0.077 nan 8.250 nan 0.000 0.427 122 D N 1.905 122.408 120.400 0.172 0.000 2.571 122 D HA -0.132 4.505 4.640 -0.005 0.000 0.231 122 D C 0.073 176.542 176.300 0.282 0.000 1.133 122 D CA 0.888 55.013 54.000 0.209 0.000 0.862 122 D CB 0.442 41.335 40.800 0.154 0.000 1.179 122 D HN 0.515 nan 8.370 nan 0.000 0.474 123 Y N 2.467 122.873 120.300 0.177 0.000 2.972 123 Y HA 0.374 4.920 4.550 -0.006 0.000 0.229 123 Y C 0.029 175.999 175.900 0.117 0.000 0.980 123 Y CA -0.076 58.127 58.100 0.171 0.000 1.475 123 Y CB 0.624 39.207 38.460 0.204 0.000 1.459 123 Y HN 0.413 nan 8.280 nan 0.000 0.460 124 I N 0.942 121.618 120.570 0.177 0.000 2.802 124 I HA 0.701 4.867 4.170 -0.005 0.000 0.298 124 I C -1.784 174.538 176.117 0.342 0.000 1.176 124 I CA -1.035 60.334 61.300 0.116 0.000 1.025 124 I CB 2.112 40.049 38.000 -0.105 0.000 1.243 124 I HN 0.211 nan 8.210 nan 0.000 0.424 125 A N 6.415 129.478 122.820 0.405 0.000 2.427 125 A HA 0.633 4.950 4.320 -0.005 0.000 0.298 125 A C -1.623 176.250 177.584 0.481 0.000 1.036 125 A CA -0.515 51.777 52.037 0.426 0.000 0.701 125 A CB 1.534 20.697 19.000 0.273 0.000 1.250 125 A HN 0.648 nan 8.150 nan 0.000 0.412 126 L N 2.308 123.734 121.223 0.338 0.000 2.410 126 L HA 0.279 4.616 4.340 -0.005 0.000 0.273 126 L C 0.114 176.918 176.870 -0.109 0.000 1.152 126 L CA 0.110 54.816 54.840 -0.224 0.000 0.855 126 L CB 0.086 41.889 42.059 -0.427 0.000 1.129 126 L HN 0.727 nan 8.230 nan 0.000 0.463 127 N N 2.896 121.483 118.700 -0.187 0.000 2.381 127 N HA 0.018 4.755 4.740 -0.005 0.000 0.254 127 N C 0.657 176.080 175.510 -0.146 0.000 1.264 127 N CA -0.167 52.819 53.050 -0.108 0.000 0.942 127 N CB 0.456 38.888 38.487 -0.093 0.000 1.190 127 N HN 0.731 nan 8.380 nan 0.000 0.495 128 E N 0.141 120.270 120.200 -0.118 0.000 2.204 128 E HA -0.189 4.158 4.350 -0.005 0.000 0.194 128 E C 0.195 176.709 176.600 -0.142 0.000 0.989 128 E CA 0.993 57.303 56.400 -0.149 0.000 0.824 128 E CB 0.046 29.672 29.700 -0.123 0.000 0.756 128 E HN 0.571 nan 8.360 nan 0.000 0.477 129 D N 0.401 120.727 120.400 -0.123 0.000 2.350 129 D HA -0.193 4.444 4.640 -0.005 0.000 0.216 129 D C 1.116 177.337 176.300 -0.133 0.000 0.968 129 D CA 0.632 54.564 54.000 -0.112 0.000 0.894 129 D CB -0.434 40.309 40.800 -0.094 0.000 0.909 129 D HN 0.395 nan 8.370 nan 0.000 0.520 130 L N -1.019 120.097 121.223 -0.178 0.000 4.179 130 L HA -0.262 4.075 4.340 -0.005 0.000 0.418 130 L C 0.614 177.352 176.870 -0.221 0.000 1.168 130 L CA 0.645 55.362 54.840 -0.204 0.000 0.972 130 L CB -2.460 39.519 42.059 -0.133 0.000 2.005 130 L HN 0.103 nan 8.230 nan 0.000 0.935 131 S N -2.299 113.260 115.700 -0.235 0.000 2.631 131 S HA 0.202 4.669 4.470 -0.005 0.000 0.246 131 S C 0.553 175.014 174.600 -0.231 0.000 1.068 131 S CA 0.378 58.469 58.200 -0.181 0.000 0.995 131 S CB 1.067 64.207 63.200 -0.099 0.000 0.944 131 S HN 0.627 nan 8.310 nan 0.000 0.529 132 S N -0.152 115.357 115.700 -0.317 0.000 2.661 132 S HA 0.799 5.265 4.470 -0.005 0.000 0.285 132 S C -1.823 172.552 174.600 -0.375 0.000 1.138 132 S CA -0.965 57.089 58.200 -0.242 0.000 0.855 132 S CB 1.151 64.313 63.200 -0.064 0.000 1.136 132 S HN 0.369 nan 8.310 nan 0.000 0.484 133 W N 0.113 121.451 121.300 0.064 0.000 2.781 133 W HA 0.624 5.280 4.660 -0.006 0.000 0.345 133 W C -0.633 175.907 176.519 0.036 0.000 1.085 133 W CA -0.598 56.792 57.345 0.076 0.000 1.198 133 W CB 2.095 31.616 29.460 0.102 0.000 1.423 133 W HN 0.594 nan 8.180 nan 0.000 0.532 134 T N 2.250 116.984 114.554 0.299 0.000 2.809 134 T HA 0.610 4.956 4.350 -0.005 0.000 0.296 134 T C -0.260 174.512 174.700 0.120 0.000 1.015 134 T CA -0.505 61.694 62.100 0.164 0.000 0.954 134 T CB 0.720 69.660 68.868 0.121 0.000 0.950 134 T HN 0.504 nan 8.240 nan 0.000 0.450 135 A N 2.190 125.024 122.820 0.024 0.000 2.301 135 A HA 0.732 5.048 4.320 -0.005 0.000 0.298 135 A C 1.378 178.918 177.584 -0.074 0.000 1.185 135 A CA -0.543 51.428 52.037 -0.111 0.000 0.830 135 A CB 0.370 19.254 19.000 -0.194 0.000 1.112 135 A HN 0.965 nan 8.150 nan 0.000 0.508 136 A N 1.982 124.750 122.820 -0.086 0.000 2.119 136 A HA 0.346 4.663 4.320 -0.005 0.000 0.216 136 A C 0.548 178.132 177.584 0.001 0.000 1.152 136 A CA 1.548 53.583 52.037 -0.004 0.000 0.708 136 A CB -0.399 18.636 19.000 0.057 0.000 0.805 136 A HN 0.979 nan 8.150 nan 0.000 0.460 137 D N -5.005 115.366 120.400 -0.048 0.000 2.779 137 D HA 0.194 4.831 4.640 -0.005 0.000 0.331 137 D C 0.588 176.834 176.300 -0.090 0.000 1.331 137 D CA 0.281 54.273 54.000 -0.014 0.000 0.866 137 D CB -0.240 40.621 40.800 0.102 0.000 1.409 137 D HN -0.040 nan 8.370 nan 0.000 0.486 138 T N -3.039 111.469 114.554 -0.076 0.000 2.904 138 T HA 0.079 4.426 4.350 -0.005 0.000 0.267 138 T C 1.921 176.473 174.700 -0.246 0.000 1.059 138 T CA 1.374 63.389 62.100 -0.142 0.000 1.137 138 T CB -0.644 68.158 68.868 -0.110 0.000 0.879 138 T HN 0.595 nan 8.240 nan 0.000 0.467 139 A N 2.235 124.897 122.820 -0.264 0.000 1.865 139 A HA 0.257 4.574 4.320 -0.005 0.000 0.217 139 A C 2.834 180.205 177.584 -0.356 0.000 1.191 139 A CA 2.011 53.801 52.037 -0.410 0.000 0.623 139 A CB -1.487 17.105 19.000 -0.681 0.000 0.826 139 A HN 0.759 nan 8.150 nan 0.000 0.444 140 A N -0.780 121.776 122.820 -0.439 0.000 2.015 140 A HA -0.163 4.154 4.320 -0.005 0.000 0.219 140 A C 2.035 179.305 177.584 -0.524 0.000 1.163 140 A CA 1.525 53.072 52.037 -0.818 0.000 0.646 140 A CB -0.540 17.793 19.000 -1.111 0.000 0.806 140 A HN 0.700 nan 8.150 nan 0.000 0.448 141 Q N -0.376 119.208 119.800 -0.361 0.000 2.170 141 Q HA -0.131 4.206 4.340 -0.005 0.000 0.203 141 Q C 1.786 177.602 176.000 -0.306 0.000 0.976 141 Q CA 1.149 56.783 55.803 -0.281 0.000 0.858 141 Q CB -0.326 28.293 28.738 -0.198 0.000 0.907 141 Q HN 0.600 nan 8.270 nan 0.000 0.433 142 I N 0.689 121.036 120.570 -0.372 0.000 2.208 142 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 142 I C 2.124 178.048 176.117 -0.322 0.000 1.097 142 I CA 1.556 62.626 61.300 -0.383 0.000 1.363 142 I CB -1.628 35.966 38.000 -0.677 0.000 1.051 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 T N 0.395 114.726 114.554 -0.372 0.000 2.708 143 T HA -0.243 4.103 4.350 -0.005 0.000 0.266 143 T C 1.886 176.094 174.700 -0.821 0.000 1.037 143 T CA 1.612 63.336 62.100 -0.626 0.000 1.146 143 T CB -0.248 68.184 68.868 -0.728 0.000 0.865 143 T HN 0.375 nan 8.240 nan 0.000 0.435 144 Q N 0.785 120.193 119.800 -0.654 0.000 2.062 144 Q HA -0.220 4.116 4.340 -0.005 0.000 0.209 144 Q C 2.479 178.338 176.000 -0.235 0.000 0.996 144 Q CA 1.670 57.191 55.803 -0.469 0.000 0.859 144 Q CB -0.075 28.508 28.738 -0.258 0.000 0.920 144 Q HN 0.436 nan 8.270 nan 0.000 0.415 145 R N -0.008 120.381 120.500 -0.185 0.000 2.091 145 R HA -0.135 4.201 4.340 -0.005 0.000 0.238 145 R C 2.432 178.704 176.300 -0.048 0.000 1.136 145 R CA 1.631 57.676 56.100 -0.091 0.000 0.959 145 R CB -0.143 30.096 30.300 -0.102 0.000 0.856 145 R HN 0.211 nan 8.270 nan 0.000 0.437 146 K N -0.633 119.717 120.400 -0.084 0.000 2.057 146 K HA -0.164 4.153 4.320 -0.005 0.000 0.207 146 K C 1.816 178.529 176.600 0.188 0.000 1.049 146 K CA 1.254 57.557 56.287 0.026 0.000 0.931 146 K CB -0.022 32.483 32.500 0.008 0.000 0.714 146 K HN 0.199 nan 8.250 nan 0.000 0.440 147 W N 1.445 122.637 121.300 -0.179 0.000 2.453 147 W HA -0.003 4.654 4.660 -0.006 0.000 0.289 147 W C 1.814 178.316 176.519 -0.027 0.000 1.215 147 W CA 0.367 57.595 57.345 -0.194 0.000 1.297 147 W CB -0.670 28.453 29.460 -0.563 0.000 1.113 147 W HN 0.172 nan 8.180 nan 0.000 0.551 148 E N 0.195 120.524 120.200 0.216 0.000 2.031 148 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 148 E C 2.357 179.042 176.600 0.142 0.000 0.994 148 E CA 1.770 58.299 56.400 0.215 0.000 0.800 148 E CB -0.513 29.286 29.700 0.164 0.000 0.752 148 E HN 0.080 nan 8.360 nan 0.000 0.447 149 A N 1.293 124.171 122.820 0.097 0.000 1.903 149 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 149 A C 2.260 179.886 177.584 0.070 0.000 1.191 149 A CA 2.059 54.136 52.037 0.068 0.000 0.638 149 A CB -0.711 18.317 19.000 0.046 0.000 0.823 149 A HN 0.313 nan 8.150 nan 0.000 0.451 150 A N -2.013 120.858 122.820 0.085 0.000 2.259 150 A HA 0.283 4.600 4.320 -0.005 0.000 0.208 150 A C 0.870 178.486 177.584 0.053 0.000 1.201 150 A CA 0.230 52.300 52.037 0.055 0.000 0.824 150 A CB -0.218 18.806 19.000 0.040 0.000 0.838 150 A HN 0.401 nan 8.150 nan 0.000 0.485 151 R N -1.349 119.208 120.500 0.093 0.000 3.333 151 R HA -0.152 4.185 4.340 -0.005 0.000 0.256 151 R C 0.697 177.054 176.300 0.095 0.000 1.010 151 R CA 0.758 56.917 56.100 0.099 0.000 0.680 151 R CB -2.695 27.639 30.300 0.057 0.000 1.102 151 R HN 0.364 nan 8.270 nan 0.000 0.440 152 V N -0.355 119.646 119.914 0.145 0.000 2.453 152 V HA -0.227 3.889 4.120 -0.005 0.000 0.247 152 V C 2.568 178.772 176.094 0.184 0.000 1.048 152 V CA 2.228 64.579 62.300 0.085 0.000 1.049 152 V CB -0.323 31.420 31.823 -0.133 0.000 0.672 152 V HN 0.643 nan 8.190 nan 0.000 0.457 153 A N -0.031 122.959 122.820 0.283 0.000 1.902 153 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 153 A C 2.105 179.685 177.584 -0.006 0.000 1.181 153 A CA 1.821 53.880 52.037 0.037 0.000 0.623 153 A CB -0.468 18.440 19.000 -0.153 0.000 0.818 153 A HN 0.529 nan 8.150 nan 0.000 0.443 154 E N 0.001 120.216 120.200 0.025 0.000 2.130 154 E HA -0.222 4.124 4.350 -0.005 0.000 0.196 154 E C 2.249 178.858 176.600 0.016 0.000 0.998 154 E CA 1.777 58.185 56.400 0.013 0.000 0.806 154 E CB -0.191 29.522 29.700 0.022 0.000 0.738 154 E HN 0.760 nan 8.360 nan 0.000 0.459 155 Q N -0.643 119.168 119.800 0.018 0.000 2.096 155 Q HA -0.073 4.264 4.340 -0.005 0.000 0.197 155 Q C 1.929 177.952 176.000 0.039 0.000 0.964 155 Q CA 0.536 56.347 55.803 0.013 0.000 0.838 155 Q CB -0.019 28.706 28.738 -0.022 0.000 0.906 155 Q HN 0.196 nan 8.270 nan 0.000 0.444 156 L N 1.085 122.325 121.223 0.029 0.000 2.042 156 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 156 L C 2.378 179.316 176.870 0.113 0.000 1.076 156 L CA 1.718 56.602 54.840 0.074 0.000 0.749 156 L CB -0.922 41.156 42.059 0.030 0.000 0.893 156 L HN 0.181 nan 8.230 nan 0.000 0.432 157 R N -0.682 119.839 120.500 0.036 0.000 2.083 157 R HA -0.184 4.152 4.340 -0.005 0.000 0.237 157 R C 2.176 178.491 176.300 0.025 0.000 1.137 157 R CA 1.531 57.638 56.100 0.010 0.000 0.951 157 R CB -0.175 30.109 30.300 -0.026 0.000 0.851 157 R HN 0.352 nan 8.270 nan 0.000 0.434 158 A N 0.253 123.097 122.820 0.040 0.000 1.883 158 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 158 A C 2.033 179.652 177.584 0.058 0.000 1.186 158 A CA 1.588 53.648 52.037 0.038 0.000 0.624 158 A CB -0.995 18.030 19.000 0.042 0.000 0.822 158 A HN 0.643 nan 8.150 nan 0.000 0.444 159 Y N 0.556 120.861 120.300 0.008 0.000 2.097 159 Y HA -0.187 4.360 4.550 -0.006 0.000 0.282 159 Y C 1.968 177.900 175.900 0.054 0.000 1.152 159 Y CA 2.040 60.161 58.100 0.034 0.000 1.136 159 Y CB -0.465 38.023 38.460 0.046 0.000 0.975 159 Y HN 0.203 nan 8.280 nan 0.000 0.498 160 L N 0.061 121.248 121.223 -0.060 0.000 2.083 160 L HA -0.189 4.147 4.340 -0.005 0.000 0.209 160 L C 2.047 178.820 176.870 -0.161 0.000 1.083 160 L CA 1.819 56.579 54.840 -0.133 0.000 0.752 160 L CB -0.469 41.623 42.059 0.056 0.000 0.899 160 L HN 0.318 nan 8.230 nan 0.000 0.433 161 E N -0.696 119.439 120.200 -0.108 0.000 2.474 161 E HA 0.047 4.393 4.350 -0.005 0.000 0.194 161 E C 1.504 178.042 176.600 -0.102 0.000 1.041 161 E CA 0.377 56.724 56.400 -0.089 0.000 0.874 161 E CB 0.337 30.003 29.700 -0.056 0.000 0.914 161 E HN 0.514 nan 8.360 nan 0.000 0.498 162 G N 1.111 109.830 108.800 -0.136 0.000 2.930 162 G HA2 0.022 3.979 3.960 -0.005 0.000 0.209 162 G HA3 0.022 3.979 3.960 -0.005 0.000 0.209 162 G C 0.979 175.777 174.900 -0.170 0.000 2.018 162 G CA -0.342 44.690 45.100 -0.113 0.000 0.751 162 G HN 0.089 nan 8.290 nan 0.000 0.770 163 L N 0.703 121.818 121.223 -0.181 0.000 2.042 163 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 163 L C 2.752 179.442 176.870 -0.300 0.000 1.076 163 L CA 2.172 56.914 54.840 -0.162 0.000 0.749 163 L CB -0.740 41.336 42.059 0.029 0.000 0.893 163 L HN 0.416 nan 8.230 nan 0.000 0.432 164 c N -1.185 116.998 118.600 -0.695 0.000 2.398 164 c HA -0.184 4.383 4.570 -0.005 0.000 0.276 164 c C 2.885 176.845 174.090 -0.217 0.000 1.222 164 c CA 1.702 57.740 56.329 -0.485 0.000 1.746 164 c CB -1.001 41.160 42.510 -0.583 0.000 2.039 164 c HN 0.619 nan 8.230 nan 0.000 0.470 165 V N -1.029 118.764 119.914 -0.202 0.000 2.488 165 V HA -0.045 4.072 4.120 -0.005 0.000 0.246 165 V C 2.159 178.163 176.094 -0.149 0.000 1.046 165 V CA 2.170 64.388 62.300 -0.136 0.000 1.053 165 V CB -1.107 30.656 31.823 -0.100 0.000 0.679 165 V HN 0.577 nan 8.190 nan 0.000 0.458 166 E N 2.140 122.250 120.200 -0.151 0.000 2.058 166 E HA -0.188 4.158 4.350 -0.005 0.000 0.194 166 E C 2.478 178.951 176.600 -0.212 0.000 0.997 166 E CA 2.220 58.535 56.400 -0.142 0.000 0.801 166 E CB -0.314 29.325 29.700 -0.102 0.000 0.746 166 E HN 0.876 nan 8.360 nan 0.000 0.450 167 S N 0.896 116.430 115.700 -0.276 0.000 2.368 167 S HA -0.140 4.327 4.470 -0.005 0.000 0.224 167 S C 2.080 176.125 174.600 -0.925 0.000 1.029 167 S CA 0.776 58.639 58.200 -0.561 0.000 0.988 167 S CB -0.401 62.536 63.200 -0.440 0.000 0.838 167 S HN 0.184 nan 8.310 nan 0.000 0.462 168 L N 2.175 123.074 121.223 -0.539 0.000 2.042 168 L HA 0.006 4.343 4.340 -0.005 0.000 0.210 168 L C 2.617 179.316 176.870 -0.286 0.000 1.076 168 L CA 1.622 56.252 54.840 -0.350 0.000 0.749 168 L CB -0.814 41.167 42.059 -0.130 0.000 0.893 168 L HN 0.234 nan 8.230 nan 0.000 0.432 169 R N -0.768 119.590 120.500 -0.237 0.000 2.091 169 R HA -0.195 4.141 4.340 -0.005 0.000 0.238 169 R C 2.454 178.646 176.300 -0.180 0.000 1.136 169 R CA 1.740 57.733 56.100 -0.178 0.000 0.959 169 R CB -0.467 29.755 30.300 -0.130 0.000 0.856 169 R HN 0.416 nan 8.270 nan 0.000 0.437 170 R N 0.059 120.433 120.500 -0.209 0.000 2.075 170 R HA -0.162 4.175 4.340 -0.005 0.000 0.232 170 R C 1.914 178.191 176.300 -0.038 0.000 1.126 170 R CA 1.450 57.474 56.100 -0.126 0.000 0.963 170 R CB -0.183 30.051 30.300 -0.111 0.000 0.858 170 R HN 0.182 nan 8.270 nan 0.000 0.435 171 Y N 0.987 121.172 120.300 -0.192 0.000 2.181 171 Y HA -0.180 4.366 4.550 -0.005 0.000 0.288 171 Y C 2.200 177.711 175.900 -0.648 0.000 1.146 171 Y CA 0.754 58.624 58.100 -0.382 0.000 1.164 171 Y CB -0.841 37.341 38.460 -0.463 0.000 0.982 171 Y HN 0.067 nan 8.280 nan 0.000 0.515 172 L N -0.347 120.662 121.223 -0.356 0.000 2.131 172 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 172 L C 2.451 179.136 176.870 -0.309 0.000 1.092 172 L CA 1.756 56.344 54.840 -0.420 0.000 0.759 172 L CB -0.337 41.487 42.059 -0.391 0.000 0.903 172 L HN 0.149 nan 8.230 nan 0.000 0.435 173 E N 0.306 120.384 120.200 -0.203 0.000 2.051 173 E HA -0.142 4.205 4.350 -0.005 0.000 0.189 173 E C 1.905 178.442 176.600 -0.106 0.000 0.979 173 E CA 1.069 57.392 56.400 -0.128 0.000 0.803 173 E CB 0.012 29.663 29.700 -0.082 0.000 0.761 173 E HN 0.272 nan 8.360 nan 0.000 0.451 174 N N -0.081 118.569 118.700 -0.084 0.000 2.166 174 N HA -0.060 4.676 4.740 -0.005 0.000 0.186 174 N C 1.315 176.794 175.510 -0.050 0.000 1.019 174 N CA 1.505 54.550 53.050 -0.008 0.000 0.856 174 N CB -0.451 38.103 38.487 0.112 0.000 0.993 174 N HN 0.273 nan 8.380 nan 0.000 0.426 175 G N 0.663 109.262 108.800 -0.334 0.000 3.523 175 G HA2 -0.000 3.957 3.960 -0.005 0.000 0.270 175 G HA3 -0.000 3.957 3.960 -0.005 0.000 0.270 175 G C 1.137 175.812 174.900 -0.374 0.000 1.134 175 G CA -0.216 44.556 45.100 -0.546 0.000 0.825 175 G HN 0.393 nan 8.290 nan 0.000 0.534 176 K N 0.750 121.014 120.400 -0.228 0.000 2.280 176 K HA -0.106 4.211 4.320 -0.005 0.000 0.202 176 K C 1.764 178.312 176.600 -0.086 0.000 1.047 176 K CA 1.441 57.633 56.287 -0.158 0.000 0.942 176 K CB -0.114 32.321 32.500 -0.109 0.000 0.739 176 K HN 0.419 nan 8.250 nan 0.000 0.457 177 E N 1.559 121.725 120.200 -0.057 0.000 2.204 177 E HA -0.168 4.179 4.350 -0.005 0.000 0.194 177 E C 1.217 177.805 176.600 -0.021 0.000 0.989 177 E CA 1.780 58.168 56.400 -0.019 0.000 0.824 177 E CB 0.054 29.756 29.700 0.004 0.000 0.756 177 E HN 0.582 nan 8.360 nan 0.000 0.477 178 T N -1.703 112.822 114.554 -0.048 0.000 3.098 178 T HA 0.161 4.507 4.350 -0.005 0.000 0.246 178 T C 2.076 176.722 174.700 -0.090 0.000 0.983 178 T CA -0.065 61.993 62.100 -0.070 0.000 1.094 178 T CB -0.491 68.354 68.868 -0.038 0.000 1.035 178 T HN 0.072 nan 8.240 nan 0.000 0.456 179 L N 0.977 122.118 121.223 -0.138 0.000 2.131 179 L HA 0.009 4.346 4.340 -0.005 0.000 0.210 179 L C 2.298 179.204 176.870 0.060 0.000 1.092 179 L CA 1.371 56.154 54.840 -0.094 0.000 0.759 179 L CB -0.561 41.273 42.059 -0.375 0.000 0.903 179 L HN 0.391 nan 8.230 nan 0.000 0.435 180 Q N -0.417 119.388 119.800 0.009 0.000 2.188 180 Q HA 0.158 4.494 4.340 -0.005 0.000 0.212 180 Q C 0.202 176.270 176.000 0.113 0.000 0.846 180 Q CA -0.113 55.748 55.803 0.097 0.000 0.989 180 Q CB 0.733 29.479 28.738 0.012 0.000 1.114 180 Q HN 0.261 nan 8.270 nan 0.000 0.488 181 R N 1.167 121.739 120.500 0.120 0.000 2.343 181 R HA 0.567 4.903 4.340 -0.005 0.000 0.320 181 R C -1.218 175.226 176.300 0.239 0.000 0.956 181 R CA -0.182 55.998 56.100 0.133 0.000 0.836 181 R CB 1.097 31.444 30.300 0.078 0.000 1.151 181 R HN 0.062 nan 8.270 nan 0.000 0.450 182 A N 4.249 127.213 122.820 0.241 0.000 2.289 182 A HA 0.289 4.605 4.320 -0.005 0.000 0.298 182 A C -0.929 176.840 177.584 0.308 0.000 1.208 182 A CA -0.679 51.556 52.037 0.329 0.000 0.845 182 A CB 0.672 19.817 19.000 0.242 0.000 1.125 182 A HN 0.728 nan 8.150 nan 0.000 0.517 183 D N 4.574 125.204 120.400 0.384 0.000 2.280 183 D HA 0.398 5.034 4.640 -0.005 0.000 0.236 183 D C -2.483 173.958 176.300 0.236 0.000 1.082 183 D CA -1.017 53.148 54.000 0.275 0.000 0.834 183 D CB 1.592 42.542 40.800 0.251 0.000 1.100 183 D HN 0.303 nan 8.370 nan 0.000 0.486 184 P HA 0.214 nan 4.420 nan 0.000 0.274 184 P C -2.612 174.692 177.300 0.007 0.000 1.237 184 P CA -1.462 61.667 63.100 0.049 0.000 0.793 184 P CB 0.073 31.826 31.700 0.088 0.000 0.977 185 P HA 0.164 nan 4.420 nan 0.000 0.271 185 P C -0.601 176.761 177.300 0.103 0.000 1.218 185 P CA 0.017 63.156 63.100 0.064 0.000 0.780 185 P CB 0.542 32.151 31.700 -0.152 0.000 0.901 186 K N 1.367 121.871 120.400 0.174 0.000 2.248 186 K HA 0.384 4.701 4.320 -0.005 0.000 0.281 186 K C 0.428 177.159 176.600 0.219 0.000 1.054 186 K CA -0.314 56.067 56.287 0.157 0.000 0.903 186 K CB 0.430 33.014 32.500 0.141 0.000 1.077 186 K HN 0.470 nan 8.250 nan 0.000 0.474 187 T N 0.584 115.251 114.554 0.188 0.000 2.829 187 T HA 0.457 4.804 4.350 -0.005 0.000 0.280 187 T C -0.588 174.289 174.700 0.295 0.000 0.999 187 T CA -0.930 61.300 62.100 0.217 0.000 0.983 187 T CB 1.122 70.050 68.868 0.100 0.000 0.968 187 T HN 0.761 nan 8.240 nan 0.000 0.446 188 H N -0.101 119.086 119.070 0.196 0.000 3.037 188 H HA 0.619 5.172 4.556 -0.005 0.000 0.355 188 H C -2.053 173.469 175.328 0.324 0.000 1.263 188 H CA -1.107 55.059 56.048 0.197 0.000 1.129 188 H CB 1.144 30.985 29.762 0.130 0.000 1.861 188 H HN 0.527 nan 8.280 nan 0.000 0.546 189 V N 2.583 122.684 119.914 0.311 0.000 2.384 189 V HA 0.350 4.466 4.120 -0.005 0.000 0.287 189 V C 0.554 176.928 176.094 0.466 0.000 1.020 189 V CA -0.242 62.287 62.300 0.381 0.000 0.850 189 V CB 1.200 33.306 31.823 0.471 0.000 0.987 189 V HN 1.010 nan 8.190 nan 0.000 0.436 190 T N 0.927 115.678 114.554 0.328 0.000 2.944 190 T HA 0.532 4.879 4.350 -0.005 0.000 0.284 190 T C -0.605 173.925 174.700 -0.284 0.000 1.010 190 T CA -0.641 61.535 62.100 0.126 0.000 1.025 190 T CB 1.871 70.827 68.868 0.147 0.000 1.079 190 T HN 0.685 nan 8.240 nan 0.000 0.516 191 H N 0.764 119.311 119.070 -0.872 0.000 2.744 191 H HA 0.338 4.891 4.556 -0.004 0.000 0.339 191 H C -1.493 173.256 175.328 -0.964 0.000 1.004 191 H CA -0.488 54.912 56.048 -1.080 0.000 1.257 191 H CB 0.856 29.444 29.762 -1.958 0.000 1.552 191 H HN 0.901 nan 8.280 nan 0.000 0.522 192 H N 5.431 124.219 119.070 -0.469 0.000 3.036 192 H HA 0.253 4.806 4.556 -0.004 0.000 0.295 192 H C -2.475 172.649 175.328 -0.339 0.000 1.124 192 H CA -1.757 54.124 56.048 -0.278 0.000 1.507 192 H CB 1.416 31.055 29.762 -0.205 0.000 1.591 192 H HN 0.465 nan 8.280 nan 0.000 0.510 193 P HA -0.098 nan 4.420 nan 0.000 0.260 193 P C 0.385 177.625 177.300 -0.099 0.000 1.172 193 P CA 0.321 63.338 63.100 -0.139 0.000 0.760 193 P CB 0.902 32.575 31.700 -0.044 0.000 0.773 194 I N 0.938 121.440 120.570 -0.113 0.000 2.729 194 I HA 0.010 4.176 4.170 -0.005 0.000 0.256 194 I C 1.216 177.300 176.117 -0.055 0.000 1.115 194 I CA 1.408 62.662 61.300 -0.078 0.000 1.446 194 I CB -0.515 37.437 38.000 -0.081 0.000 1.176 194 I HN 0.398 nan 8.210 nan 0.000 0.446 195 S N -1.195 114.465 115.700 -0.067 0.000 2.752 195 S HA 0.332 4.799 4.470 -0.005 0.000 0.284 195 S C 0.201 174.667 174.600 -0.225 0.000 1.189 195 S CA -0.645 57.496 58.200 -0.100 0.000 0.835 195 S CB 1.719 64.942 63.200 0.038 0.000 1.192 195 S HN -0.023 nan 8.310 nan 0.000 0.506 196 D N 0.797 120.911 120.400 -0.476 0.000 2.182 196 D HA -0.055 4.582 4.640 -0.005 0.000 0.201 196 D C 1.182 177.251 176.300 -0.386 0.000 0.986 196 D CA 1.965 55.673 54.000 -0.487 0.000 0.847 196 D CB -0.332 40.102 40.800 -0.609 0.000 0.942 196 D HN 0.785 nan 8.370 nan 0.000 0.467 197 H N -1.506 117.550 119.070 -0.023 0.000 2.705 197 H HA 0.483 5.036 4.556 -0.006 0.000 0.269 197 H C 0.080 175.384 175.328 -0.041 0.000 0.998 197 H CA -0.192 55.842 56.048 -0.023 0.000 1.193 197 H CB 0.713 30.464 29.762 -0.019 0.000 1.485 197 H HN -0.043 nan 8.280 nan 0.000 0.521 198 E N 0.994 121.213 120.200 0.033 0.000 2.343 198 E HA 0.460 4.806 4.350 -0.005 0.000 0.278 198 E C -1.377 175.148 176.600 -0.126 0.000 0.910 198 E CA -1.079 55.300 56.400 -0.035 0.000 0.757 198 E CB 3.497 33.192 29.700 -0.009 0.000 1.218 198 E HN 0.092 nan 8.360 nan 0.000 0.435 199 V N -0.914 118.869 119.914 -0.218 0.000 2.925 199 V HA 0.658 4.775 4.120 -0.005 0.000 0.311 199 V C -0.414 175.431 176.094 -0.416 0.000 1.104 199 V CA -0.691 61.392 62.300 -0.361 0.000 0.954 199 V CB 1.893 33.378 31.823 -0.563 0.000 1.022 199 V HN 0.600 nan 8.190 nan 0.000 0.427 200 T N 5.170 119.477 114.554 -0.412 0.000 2.771 200 T HA 0.622 4.969 4.350 -0.005 0.000 0.291 200 T C -0.192 174.213 174.700 -0.491 0.000 0.954 200 T CA -0.108 61.763 62.100 -0.383 0.000 1.045 200 T CB 0.622 69.354 68.868 -0.227 0.000 0.917 200 T HN 0.613 nan 8.240 nan 0.000 0.484 201 L N 3.913 124.810 121.223 -0.543 0.000 2.272 201 L HA 0.556 4.892 4.340 -0.005 0.000 0.289 201 L C 0.490 177.226 176.870 -0.224 0.000 1.032 201 L CA -0.689 53.881 54.840 -0.450 0.000 0.810 201 L CB 1.139 42.803 42.059 -0.658 0.000 1.205 201 L HN 0.433 nan 8.230 nan 0.000 0.422 202 R N 2.971 123.486 120.500 0.024 0.000 2.393 202 R HA 0.409 4.746 4.340 -0.005 0.000 0.315 202 R C -1.300 175.145 176.300 0.242 0.000 0.952 202 R CA -0.443 55.693 56.100 0.060 0.000 0.842 202 R CB 1.548 31.718 30.300 -0.217 0.000 1.163 202 R HN 0.687 nan 8.270 nan 0.000 0.450 203 c N 6.872 125.672 118.600 0.333 0.000 2.239 203 c HA 0.512 5.079 4.570 -0.005 0.000 0.325 203 c C -0.853 173.269 174.090 0.053 0.000 1.231 203 c CA -0.656 55.781 56.329 0.180 0.000 1.652 203 c CB -0.737 41.723 42.510 -0.083 0.000 2.284 203 c HN 0.873 nan 8.230 nan 0.000 0.499 204 W N 4.130 125.411 121.300 -0.031 0.000 2.449 204 W HA 0.613 5.271 4.660 -0.004 0.000 0.331 204 W C 0.047 176.620 176.519 0.091 0.000 1.119 204 W CA -0.367 57.001 57.345 0.038 0.000 1.240 204 W CB 1.298 30.643 29.460 -0.192 0.000 1.251 204 W HN 0.859 nan 8.180 nan 0.000 0.576 205 A N 3.973 127.065 122.820 0.454 0.000 2.353 205 A HA 0.847 5.164 4.320 -0.005 0.000 0.299 205 A C -1.509 176.453 177.584 0.631 0.000 1.089 205 A CA -0.596 51.679 52.037 0.398 0.000 0.736 205 A CB 0.566 19.640 19.000 0.122 0.000 1.195 205 A HN 0.662 nan 8.150 nan 0.000 0.447 206 L N 1.298 122.833 121.223 0.520 0.000 2.354 206 L HA 0.758 5.094 4.340 -0.005 0.000 0.264 206 L C 1.182 178.238 176.870 0.310 0.000 1.008 206 L CA -0.125 54.952 54.840 0.395 0.000 0.819 206 L CB 2.163 44.398 42.059 0.294 0.000 1.339 206 L HN 1.312 nan 8.230 nan 0.000 0.420 207 G N 1.485 110.364 108.800 0.132 0.000 2.143 207 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.248 207 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.248 207 G C -0.198 174.788 174.900 0.143 0.000 0.991 207 G CA 0.435 45.590 45.100 0.092 0.000 0.689 207 G HN 0.559 nan 8.290 nan 0.000 0.522 208 F N -0.807 119.209 119.950 0.109 0.000 2.385 208 F HA 0.831 5.354 4.527 -0.006 0.000 0.336 208 F C -0.241 175.755 175.800 0.327 0.000 1.100 208 F CA -2.513 55.522 58.000 0.057 0.000 1.116 208 F CB 1.044 39.864 39.000 -0.300 0.000 1.166 208 F HN 0.153 nan 8.300 nan 0.000 0.511 209 Y N 4.515 125.072 120.300 0.428 0.000 2.441 209 Y HA 0.515 5.062 4.550 -0.005 0.000 0.334 209 Y C -2.824 173.383 175.900 0.511 0.000 1.061 209 Y CA -2.659 55.721 58.100 0.466 0.000 1.032 209 Y CB 2.359 41.010 38.460 0.320 0.000 1.266 209 Y HN 0.530 nan 8.280 nan 0.000 0.441 210 P HA 0.166 nan 4.420 nan 0.000 0.286 210 P C -0.093 177.129 177.300 -0.130 0.000 1.293 210 P CA 0.441 63.097 63.100 -0.740 0.000 0.770 210 P CB 0.873 32.218 31.700 -0.593 0.000 1.206 211 A N -1.003 121.533 122.820 -0.474 0.000 2.015 211 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 211 A C 1.155 178.704 177.584 -0.059 0.000 1.163 211 A CA 1.072 52.778 52.037 -0.552 0.000 0.646 211 A CB -1.129 17.187 19.000 -1.140 0.000 0.806 211 A HN 0.602 nan 8.150 nan 0.000 0.448 212 E N -0.177 119.957 120.200 -0.111 0.000 2.465 212 E HA 0.386 4.732 4.350 -0.005 0.000 0.260 212 E C -0.571 176.016 176.600 -0.021 0.000 0.980 212 E CA 0.487 56.835 56.400 -0.087 0.000 0.927 212 E CB 0.042 29.653 29.700 -0.149 0.000 0.934 212 E HN 0.398 nan 8.360 nan 0.000 0.459 213 I N 2.878 123.424 120.570 -0.040 0.000 2.746 213 I HA 0.223 4.390 4.170 -0.005 0.000 0.290 213 I C -1.467 174.600 176.117 -0.083 0.000 1.600 213 I CA -0.207 61.044 61.300 -0.082 0.000 1.019 213 I CB 2.017 39.847 38.000 -0.284 0.000 1.426 213 I HN 0.508 nan 8.210 nan 0.000 0.460 214 T N 7.224 121.727 114.554 -0.085 0.000 2.792 214 T HA 0.635 4.981 4.350 -0.005 0.000 0.280 214 T C -0.807 173.850 174.700 -0.071 0.000 0.990 214 T CA -0.470 61.591 62.100 -0.064 0.000 0.960 214 T CB 1.322 70.161 68.868 -0.048 0.000 0.939 214 T HN 0.297 nan 8.240 nan 0.000 0.439 215 L N 3.870 125.057 121.223 -0.060 0.000 2.404 215 L HA 0.628 4.965 4.340 -0.005 0.000 0.272 215 L C 0.073 176.920 176.870 -0.038 0.000 0.980 215 L CA -0.723 54.074 54.840 -0.072 0.000 0.836 215 L CB 1.988 44.005 42.059 -0.070 0.000 1.238 215 L HN 0.814 nan 8.230 nan 0.000 0.408 216 T N -2.111 112.418 114.554 -0.042 0.000 2.906 216 T HA 0.588 4.934 4.350 -0.005 0.000 0.295 216 T C -1.224 173.482 174.700 0.011 0.000 1.075 216 T CA -0.712 61.410 62.100 0.037 0.000 1.005 216 T CB 1.690 70.589 68.868 0.052 0.000 1.136 216 T HN 0.343 nan 8.240 nan 0.000 0.498 217 W N 0.897 122.291 121.300 0.157 0.000 2.551 217 W HA 0.577 5.233 4.660 -0.006 0.000 0.330 217 W C 0.079 176.723 176.519 0.209 0.000 1.063 217 W CA -0.582 56.890 57.345 0.211 0.000 1.222 217 W CB 1.855 31.430 29.460 0.191 0.000 1.349 217 W HN 0.626 nan 8.180 nan 0.000 0.536 218 Q N 2.721 122.846 119.800 0.541 0.000 2.365 218 Q HA 0.452 4.789 4.340 -0.005 0.000 0.269 218 Q C -0.677 175.464 176.000 0.236 0.000 1.061 218 Q CA -1.259 54.731 55.803 0.313 0.000 0.816 218 Q CB 2.938 31.805 28.738 0.214 0.000 1.325 218 Q HN 0.365 nan 8.270 nan 0.000 0.446 219 R N 2.300 122.800 120.500 0.001 0.000 2.310 219 R HA 0.133 4.470 4.340 -0.005 0.000 0.324 219 R C -1.036 175.162 176.300 -0.170 0.000 0.955 219 R CA -0.128 55.761 56.100 -0.351 0.000 0.830 219 R CB 0.486 30.466 30.300 -0.532 0.000 1.154 219 R HN 0.637 nan 8.270 nan 0.000 0.458 220 D N 3.771 124.089 120.400 -0.136 0.000 2.723 220 D HA -0.177 4.460 4.640 -0.005 0.000 0.236 220 D C 0.751 177.040 176.300 -0.018 0.000 1.138 220 D CA 1.780 55.745 54.000 -0.058 0.000 0.676 220 D CB -1.201 39.559 40.800 -0.066 0.000 1.069 220 D HN 1.069 nan 8.370 nan 0.000 0.430 221 G N -1.013 107.796 108.800 0.015 0.000 2.168 221 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.263 221 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.263 221 G C -0.023 174.870 174.900 -0.013 0.000 0.977 221 G CA 0.548 45.656 45.100 0.012 0.000 0.659 221 G HN 0.411 nan 8.290 nan 0.000 0.533 222 E N 1.292 121.489 120.200 -0.006 0.000 2.151 222 E HA 0.385 4.732 4.350 -0.005 0.000 0.275 222 E C -0.326 176.289 176.600 0.024 0.000 0.936 222 E CA -0.730 55.668 56.400 -0.004 0.000 0.777 222 E CB 0.999 30.695 29.700 -0.006 0.000 1.108 222 E HN 0.274 nan 8.360 nan 0.000 0.401 223 D N 2.157 122.567 120.400 0.017 0.000 2.525 223 D HA -0.052 4.585 4.640 -0.005 0.000 0.235 223 D C 0.246 176.594 176.300 0.080 0.000 1.137 223 D CA 0.615 54.644 54.000 0.048 0.000 0.868 223 D CB 0.549 41.360 40.800 0.018 0.000 1.180 223 D HN 0.067 nan 8.370 nan 0.000 0.465 224 Q N 1.730 121.611 119.800 0.135 0.000 2.553 224 Q HA 0.113 4.450 4.340 -0.005 0.000 0.395 224 Q C 0.820 176.892 176.000 0.120 0.000 0.971 224 Q CA -0.140 55.748 55.803 0.142 0.000 1.090 224 Q CB 0.357 29.228 28.738 0.222 0.000 1.328 224 Q HN 0.422 nan 8.270 nan 0.000 0.413 225 T N 0.222 114.826 114.554 0.083 0.000 2.665 225 T HA -0.229 4.118 4.350 -0.005 0.000 0.268 225 T C 1.684 176.418 174.700 0.056 0.000 1.035 225 T CA 1.669 63.808 62.100 0.066 0.000 1.151 225 T CB 0.195 69.087 68.868 0.040 0.000 0.862 225 T HN 0.242 nan 8.240 nan 0.000 0.438 226 Q N 0.887 120.714 119.800 0.046 0.000 2.230 226 Q HA -0.057 4.280 4.340 -0.005 0.000 0.202 226 Q C 1.132 177.153 176.000 0.036 0.000 0.963 226 Q CA 1.220 57.044 55.803 0.034 0.000 0.866 226 Q CB -0.192 28.562 28.738 0.026 0.000 0.931 226 Q HN 0.351 nan 8.270 nan 0.000 0.452 227 D N -0.842 119.588 120.400 0.051 0.000 2.328 227 D HA 0.085 4.722 4.640 -0.005 0.000 0.221 227 D C -0.644 175.679 176.300 0.038 0.000 1.072 227 D CA 0.246 54.271 54.000 0.041 0.000 0.850 227 D CB 0.431 41.263 40.800 0.055 0.000 0.922 227 D HN 0.036 nan 8.370 nan 0.000 0.516 228 T N 0.369 114.966 114.554 0.070 0.000 2.794 228 T HA 0.216 4.563 4.350 -0.005 0.000 0.280 228 T C -0.120 174.628 174.700 0.080 0.000 0.987 228 T CA -0.639 61.521 62.100 0.100 0.000 0.993 228 T CB 2.195 71.178 68.868 0.192 0.000 0.939 228 T HN -0.077 nan 8.240 nan 0.000 0.449 229 E N 2.690 122.949 120.200 0.098 0.000 2.167 229 E HA 0.358 4.705 4.350 -0.005 0.000 0.284 229 E C -1.351 175.291 176.600 0.070 0.000 1.016 229 E CA -0.698 55.755 56.400 0.089 0.000 0.817 229 E CB 0.634 30.422 29.700 0.146 0.000 1.080 229 E HN 0.271 nan 8.360 nan 0.000 0.397 230 L N 6.652 127.841 121.223 -0.057 0.000 2.342 230 L HA 0.255 4.591 4.340 -0.005 0.000 0.276 230 L C -0.685 175.989 176.870 -0.326 0.000 0.997 230 L CA -0.852 53.903 54.840 -0.143 0.000 0.838 230 L CB 1.412 43.437 42.059 -0.057 0.000 1.224 230 L HN 0.337 nan 8.230 nan 0.000 0.416 231 V N 1.761 121.285 119.914 -0.650 0.000 2.775 231 V HA 0.410 4.526 4.120 -0.005 0.000 0.299 231 V C 0.458 176.341 176.094 -0.351 0.000 1.062 231 V CA -0.800 61.113 62.300 -0.646 0.000 1.063 231 V CB 0.960 32.124 31.823 -1.097 0.000 0.994 231 V HN 0.908 nan 8.190 nan 0.000 0.483 232 E N 2.277 122.337 120.200 -0.234 0.000 2.452 232 E HA 0.058 4.405 4.350 -0.005 0.000 0.261 232 E C -0.031 176.515 176.600 -0.090 0.000 0.987 232 E CA -0.198 56.124 56.400 -0.130 0.000 0.926 232 E CB 0.448 30.094 29.700 -0.091 0.000 0.934 232 E HN 0.906 nan 8.360 nan 0.000 0.452 233 T N 5.774 120.316 114.554 -0.021 0.000 2.871 233 T HA 0.036 4.383 4.350 -0.005 0.000 0.296 233 T C 0.096 174.858 174.700 0.104 0.000 0.998 233 T CA 0.186 62.332 62.100 0.077 0.000 1.162 233 T CB -0.003 68.919 68.868 0.089 0.000 0.947 233 T HN 0.436 nan 8.240 nan 0.000 0.536 234 R N 3.298 123.891 120.500 0.155 0.000 2.711 234 R HA 0.623 4.960 4.340 -0.005 0.000 0.284 234 R C -3.194 173.226 176.300 0.199 0.000 0.968 234 R CA -2.530 53.660 56.100 0.150 0.000 0.924 234 R CB 1.284 31.628 30.300 0.075 0.000 1.162 234 R HN 0.274 nan 8.270 nan 0.000 0.465 235 P HA 0.131 nan 4.420 nan 0.000 0.282 235 P C -0.223 176.960 177.300 -0.194 0.000 1.249 235 P CA -0.333 62.604 63.100 -0.271 0.000 0.806 235 P CB 1.727 33.273 31.700 -0.256 0.000 0.984 236 A N 2.343 124.997 122.820 -0.277 0.000 2.021 236 A HA 0.349 4.666 4.320 -0.005 0.000 0.216 236 A C 1.598 179.111 177.584 -0.118 0.000 1.163 236 A CA 1.348 53.301 52.037 -0.140 0.000 0.676 236 A CB -1.200 17.725 19.000 -0.126 0.000 0.818 236 A HN 0.702 nan 8.150 nan 0.000 0.453 237 G N -0.087 108.614 108.800 -0.164 0.000 2.184 237 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.206 237 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.206 237 G C 0.083 174.924 174.900 -0.099 0.000 0.995 237 G CA 0.654 45.688 45.100 -0.110 0.000 0.651 237 G HN 0.829 nan 8.290 nan 0.000 0.511 238 D N -0.448 119.882 120.400 -0.117 0.000 2.623 238 D HA 0.353 4.989 4.640 -0.005 0.000 0.252 238 D C 1.172 177.414 176.300 -0.096 0.000 1.294 238 D CA 0.293 54.242 54.000 -0.086 0.000 0.824 238 D CB -0.182 40.581 40.800 -0.063 0.000 1.070 238 D HN 1.102 nan 8.370 nan 0.000 0.487 239 R N -1.347 119.072 120.500 -0.135 0.000 3.205 239 R HA -0.218 4.119 4.340 -0.005 0.000 0.425 239 R C -0.504 175.715 176.300 -0.135 0.000 0.465 239 R CA 1.657 57.698 56.100 -0.099 0.000 1.455 239 R CB -2.859 27.397 30.300 -0.073 0.000 1.999 239 R HN 0.315 nan 8.270 nan 0.000 0.317 240 T N -1.469 112.952 114.554 -0.221 0.000 2.862 240 T HA 0.719 5.065 4.350 -0.005 0.000 0.276 240 T C 0.016 174.332 174.700 -0.640 0.000 0.974 240 T CA -0.449 61.530 62.100 -0.201 0.000 0.966 240 T CB 1.047 69.868 68.868 -0.079 0.000 1.072 240 T HN 0.194 nan 8.240 nan 0.000 0.538 241 F N -0.306 119.392 119.950 -0.419 0.000 2.593 241 F HA 0.571 5.094 4.527 -0.007 0.000 0.320 241 F C 0.345 175.638 175.800 -0.845 0.000 1.060 241 F CA -0.988 56.648 58.000 -0.607 0.000 0.940 241 F CB 2.486 41.097 39.000 -0.648 0.000 1.268 241 F HN 0.567 nan 8.300 nan 0.000 0.475 242 Q N 1.331 121.035 119.800 -0.161 0.000 2.423 242 Q HA 0.656 4.993 4.340 -0.005 0.000 0.278 242 Q C -1.388 174.806 176.000 0.324 0.000 1.097 242 Q CA -1.293 54.594 55.803 0.140 0.000 0.809 242 Q CB 3.735 32.610 28.738 0.228 0.000 1.391 242 Q HN 0.518 nan 8.270 nan 0.000 0.428 243 K N 1.393 122.064 120.400 0.451 0.000 2.568 243 K HA 0.501 4.818 4.320 -0.005 0.000 0.273 243 K C -2.010 174.689 176.600 0.164 0.000 0.951 243 K CA -0.631 55.785 56.287 0.214 0.000 0.854 243 K CB 1.971 34.619 32.500 0.247 0.000 1.424 243 K HN 0.764 nan 8.250 nan 0.000 0.427 244 W N 0.898 122.120 121.300 -0.130 0.000 3.107 244 W HA 0.797 5.453 4.660 -0.007 0.000 0.331 244 W C -1.894 174.530 176.519 -0.157 0.000 1.204 244 W CA -1.060 56.105 57.345 -0.301 0.000 1.184 244 W CB 1.259 30.200 29.460 -0.865 0.000 1.421 244 W HN 0.670 nan 8.180 nan 0.000 0.544 245 A N 1.662 124.687 122.820 0.342 0.000 2.355 245 A HA 0.894 5.211 4.320 -0.005 0.000 0.317 245 A C -1.187 176.764 177.584 0.611 0.000 1.094 245 A CA -0.600 51.676 52.037 0.399 0.000 0.764 245 A CB 1.321 20.501 19.000 0.299 0.000 1.230 245 A HN 1.229 nan 8.150 nan 0.000 0.448 246 A N 1.205 124.309 122.820 0.474 0.000 2.386 246 A HA 0.773 5.089 4.320 -0.005 0.000 0.311 246 A C -1.081 176.433 177.584 -0.116 0.000 1.068 246 A CA -0.614 51.522 52.037 0.164 0.000 0.743 246 A CB 1.603 20.653 19.000 0.084 0.000 1.258 246 A HN 1.913 nan 8.150 nan 0.000 0.429 247 V N 3.005 122.605 119.914 -0.523 0.000 2.656 247 V HA 0.591 4.708 4.120 -0.005 0.000 0.307 247 V C -0.828 174.943 176.094 -0.539 0.000 1.051 247 V CA -0.487 61.466 62.300 -0.578 0.000 0.893 247 V CB 2.010 33.305 31.823 -0.879 0.000 0.999 247 V HN 0.777 nan 8.190 nan 0.000 0.426 248 V N 7.339 127.034 119.914 -0.364 0.000 2.406 248 V HA 0.554 4.670 4.120 -0.005 0.000 0.272 248 V C 0.085 175.965 176.094 -0.358 0.000 1.043 248 V CA -0.033 62.075 62.300 -0.320 0.000 0.915 248 V CB 1.219 32.931 31.823 -0.185 0.000 0.988 248 V HN 0.879 nan 8.190 nan 0.000 0.466 249 V N 3.832 123.501 119.914 -0.409 0.000 2.914 249 V HA 0.796 4.913 4.120 -0.005 0.000 0.314 249 V C -2.878 173.114 176.094 -0.169 0.000 1.084 249 V CA -2.824 59.240 62.300 -0.393 0.000 0.963 249 V CB 2.313 33.651 31.823 -0.808 0.000 1.025 249 V HN 0.641 nan 8.190 nan 0.000 0.432 250 P HA 0.281 nan 4.420 nan 0.000 0.274 250 P C -0.111 177.196 177.300 0.012 0.000 1.231 250 P CA 0.087 63.193 63.100 0.010 0.000 0.790 250 P CB 0.567 32.301 31.700 0.057 0.000 0.951 251 S N 1.378 117.089 115.700 0.019 0.000 2.575 251 S HA 0.280 4.747 4.470 -0.005 0.000 0.295 251 S C 1.597 176.235 174.600 0.062 0.000 1.267 251 S CA 1.409 59.628 58.200 0.032 0.000 1.074 251 S CB -0.980 62.236 63.200 0.026 0.000 0.829 251 S HN 0.897 nan 8.310 nan 0.000 0.497 252 G N 3.465 112.317 108.800 0.086 0.000 2.225 252 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.254 252 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.254 252 G C 0.414 175.387 174.900 0.122 0.000 0.988 252 G CA 0.383 45.542 45.100 0.099 0.000 0.625 252 G HN 0.688 nan 8.290 nan 0.000 0.527 253 E N 0.293 120.574 120.200 0.134 0.000 2.463 253 E HA 0.222 4.569 4.350 -0.005 0.000 0.193 253 E C 1.654 178.427 176.600 0.288 0.000 1.041 253 E CA 0.187 56.701 56.400 0.189 0.000 0.879 253 E CB 0.082 29.906 29.700 0.206 0.000 0.997 253 E HN 0.586 nan 8.360 nan 0.000 0.478 254 E N 0.878 121.225 120.200 0.245 0.000 2.219 254 E HA -0.206 4.140 4.350 -0.005 0.000 0.198 254 E C 1.586 178.418 176.600 0.387 0.000 0.998 254 E CA 0.937 57.512 56.400 0.292 0.000 0.818 254 E CB 0.059 29.970 29.700 0.352 0.000 0.741 254 E HN 0.122 nan 8.360 nan 0.000 0.477 255 Q N -0.350 119.631 119.800 0.302 0.000 2.425 255 Q HA 0.083 4.420 4.340 -0.005 0.000 0.204 255 Q C 1.349 177.467 176.000 0.197 0.000 0.933 255 Q CA 0.405 56.352 55.803 0.239 0.000 0.939 255 Q CB 0.309 29.144 28.738 0.161 0.000 1.044 255 Q HN 0.280 nan 8.270 nan 0.000 0.513 256 R N -0.857 119.758 120.500 0.191 0.000 2.275 256 R HA 0.043 4.380 4.340 -0.005 0.000 0.199 256 R C -0.127 176.134 176.300 -0.065 0.000 0.989 256 R CA 0.283 56.390 56.100 0.012 0.000 1.016 256 R CB 0.369 30.601 30.300 -0.114 0.000 0.918 256 R HN 0.097 nan 8.270 nan 0.000 0.473 257 Y N 0.178 120.599 120.300 0.201 0.000 2.360 257 Y HA 0.258 4.805 4.550 -0.005 0.000 0.337 257 Y C 0.451 176.630 175.900 0.465 0.000 1.039 257 Y CA -0.768 57.528 58.100 0.327 0.000 1.109 257 Y CB 1.900 40.484 38.460 0.207 0.000 1.201 257 Y HN -0.134 nan 8.280 nan 0.000 0.458 258 T N -0.696 114.212 114.554 0.589 0.000 2.893 258 T HA 0.444 4.791 4.350 -0.005 0.000 0.293 258 T C -1.018 173.582 174.700 -0.167 0.000 1.027 258 T CA -0.833 61.388 62.100 0.203 0.000 0.988 258 T CB 1.076 69.972 68.868 0.045 0.000 1.043 258 T HN 0.769 nan 8.240 nan 0.000 0.461 259 c N 4.363 122.542 118.600 -0.702 0.000 2.330 259 c HA 0.593 5.160 4.570 -0.005 0.000 0.344 259 c C -0.307 173.335 174.090 -0.747 0.000 1.273 259 c CA -0.316 55.417 56.329 -0.994 0.000 1.879 259 c CB -0.894 40.922 42.510 -1.157 0.000 2.376 259 c HN 0.985 nan 8.230 nan 0.000 0.534 260 H N 4.357 123.246 119.070 -0.301 0.000 2.489 260 H HA 0.544 5.096 4.556 -0.006 0.000 0.343 260 H C -0.834 174.401 175.328 -0.155 0.000 1.086 260 H CA -0.368 55.582 56.048 -0.164 0.000 1.198 260 H CB 1.755 31.458 29.762 -0.098 0.000 1.490 260 H HN 0.498 nan 8.280 nan 0.000 0.504 261 V N 3.662 123.551 119.914 -0.042 0.000 2.487 261 V HA 0.261 4.378 4.120 -0.005 0.000 0.298 261 V C -0.277 175.802 176.094 -0.026 0.000 1.028 261 V CA -0.833 61.429 62.300 -0.062 0.000 0.860 261 V CB 2.047 33.816 31.823 -0.089 0.000 0.991 261 V HN 0.722 nan 8.190 nan 0.000 0.427 262 Q N 2.937 122.718 119.800 -0.032 0.000 2.330 262 Q HA 0.687 5.024 4.340 -0.005 0.000 0.269 262 Q C -1.331 174.671 176.000 0.003 0.000 1.022 262 Q CA -0.681 55.113 55.803 -0.015 0.000 0.796 262 Q CB 2.876 31.597 28.738 -0.027 0.000 1.271 262 Q HN 0.905 nan 8.270 nan 0.000 0.450 263 H N 0.028 119.043 119.070 -0.092 0.000 3.079 263 H HA 0.069 4.622 4.556 -0.006 0.000 0.356 263 H C 0.158 175.461 175.328 -0.042 0.000 1.221 263 H CA -0.338 55.652 56.048 -0.097 0.000 1.185 263 H CB 1.709 31.385 29.762 -0.142 0.000 1.882 263 H HN 0.742 nan 8.280 nan 0.000 0.543 264 E N 2.498 122.386 120.200 -0.521 0.000 2.114 264 E HA -0.164 4.183 4.350 -0.005 0.000 0.199 264 E C 1.546 178.148 176.600 0.004 0.000 1.008 264 E CA 1.630 57.882 56.400 -0.248 0.000 0.810 264 E CB -0.371 29.143 29.700 -0.311 0.000 0.739 264 E HN 0.841 nan 8.360 nan 0.000 0.456 265 G N 0.483 109.438 108.800 0.259 0.000 2.708 265 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.210 265 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.210 265 G C 0.533 175.544 174.900 0.186 0.000 1.141 265 G CA -0.014 45.257 45.100 0.284 0.000 0.788 265 G HN 0.080 nan 8.290 nan 0.000 0.531 266 L N 1.161 122.477 121.223 0.156 0.000 2.287 266 L HA 0.285 4.622 4.340 -0.005 0.000 0.287 266 L C -0.949 175.952 176.870 0.052 0.000 1.022 266 L CA -1.957 52.936 54.840 0.089 0.000 0.814 266 L CB 2.137 44.242 42.059 0.076 0.000 1.217 266 L HN -0.082 nan 8.230 nan 0.000 0.420 267 P HA -0.135 nan 4.420 nan 0.000 0.215 267 P C -0.362 176.950 177.300 0.019 0.000 1.153 267 P CA 1.375 64.491 63.100 0.027 0.000 0.853 267 P CB 0.149 31.864 31.700 0.026 0.000 0.788 268 K N -0.701 119.711 120.400 0.020 0.000 2.385 268 K HA 0.614 4.931 4.320 -0.005 0.000 0.248 268 K C -3.008 173.603 176.600 0.019 0.000 0.955 268 K CA -2.744 53.553 56.287 0.016 0.000 0.816 268 K CB 0.763 33.272 32.500 0.015 0.000 1.250 268 K HN -0.237 nan 8.250 nan 0.000 0.434 269 P HA 0.064 nan 4.420 nan 0.000 0.268 269 P C -0.679 176.634 177.300 0.021 0.000 1.208 269 P CA -0.130 62.982 63.100 0.021 0.000 0.777 269 P CB 0.433 32.150 31.700 0.030 0.000 0.875 270 L N 1.415 122.640 121.223 0.004 0.000 2.344 270 L HA 0.491 4.828 4.340 -0.005 0.000 0.272 270 L C 0.346 177.173 176.870 -0.072 0.000 1.035 270 L CA -0.323 54.504 54.840 -0.023 0.000 0.807 270 L CB 1.447 43.486 42.059 -0.034 0.000 1.237 270 L HN 0.279 nan 8.230 nan 0.000 0.442 271 T N 3.144 117.633 114.554 -0.109 0.000 2.840 271 T HA 0.635 4.982 4.350 -0.005 0.000 0.287 271 T C -0.651 173.940 174.700 -0.182 0.000 0.991 271 T CA -0.454 61.496 62.100 -0.250 0.000 0.964 271 T CB 1.310 70.075 68.868 -0.172 0.000 0.954 271 T HN 0.088 nan 8.240 nan 0.000 0.438 272 L N 2.769 123.853 121.223 -0.232 0.000 2.333 272 L HA 0.721 5.057 4.340 -0.005 0.000 0.269 272 L C 0.360 177.195 176.870 -0.058 0.000 1.010 272 L CA -0.771 54.002 54.840 -0.112 0.000 0.818 272 L CB 1.543 43.551 42.059 -0.085 0.000 1.306 272 L HN 0.428 nan 8.230 nan 0.000 0.430 273 R N -0.087 120.448 120.500 0.059 0.000 2.888 273 R HA 0.338 4.674 4.340 -0.005 0.000 0.266 273 R C -1.237 175.236 176.300 0.288 0.000 1.020 273 R CA -0.796 55.421 56.100 0.194 0.000 0.963 273 R CB 1.908 32.297 30.300 0.149 0.000 1.197 273 R HN 0.761 nan 8.270 nan 0.000 0.481 274 W N 2.918 124.353 121.300 0.226 0.000 2.489 274 W HA 0.004 4.662 4.660 -0.004 0.000 0.327 274 W C -1.153 175.429 176.519 0.105 0.000 1.436 274 W CA 0.402 57.854 57.345 0.179 0.000 1.315 274 W CB 0.494 30.078 29.460 0.206 0.000 1.373 274 W HN 0.542 nan 8.180 nan 0.000 0.557 275 E N 7.951 127.833 120.200 -0.529 0.000 2.070 275 E HA 0.214 4.561 4.350 -0.005 0.000 0.261 275 E C -1.671 174.242 176.600 -1.147 0.000 0.926 275 E CA -1.577 54.443 56.400 -0.633 0.000 0.760 275 E CB 0.960 30.487 29.700 -0.289 0.000 1.133 275 E HN 0.278 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.472 63.100 -1.047 0.000 0.800 276 P CB 0.000 31.386 31.700 -0.523 0.000 0.726