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 3kpr_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.816 174.900 -0.140 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 2 S N 0.937 116.518 115.700 -0.198 0.000 2.505 2 S HA 0.565 5.035 4.470 0.001 0.000 0.276 2 S C -0.513 173.892 174.600 -0.326 0.000 1.274 2 S CA -0.275 57.830 58.200 -0.158 0.000 1.053 2 S CB 0.147 63.292 63.200 -0.092 0.000 0.919 2 S HN 0.452 nan 8.310 nan 0.000 0.490 3 H N 0.773 119.844 119.070 0.002 0.000 2.797 3 H HA 0.653 5.210 4.556 0.001 0.000 0.372 3 H C -0.245 175.098 175.328 0.025 0.000 1.168 3 H CA -0.606 55.449 56.048 0.011 0.000 1.163 3 H CB 2.086 31.847 29.762 -0.002 0.000 1.778 3 H HN 0.678 nan 8.280 nan 0.000 0.551 4 S N 1.314 117.119 115.700 0.177 0.000 2.564 4 S HA 0.585 5.056 4.470 0.001 0.000 0.274 4 S C -0.760 173.917 174.600 0.129 0.000 1.124 4 S CA -0.963 57.312 58.200 0.125 0.000 0.869 4 S CB 2.612 65.865 63.200 0.088 0.000 1.105 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 2.551 122.211 119.600 0.100 0.000 2.326 5 M HA 0.609 5.090 4.480 0.001 0.000 0.306 5 M C -1.497 174.795 176.300 -0.013 0.000 1.054 5 M CA -0.418 54.934 55.300 0.086 0.000 0.922 5 M CB 1.535 34.199 32.600 0.107 0.000 1.632 5 M HN 0.785 nan 8.290 nan 0.000 0.436 6 R N 3.430 123.866 120.500 -0.106 0.000 2.686 6 R HA 0.478 4.818 4.340 0.001 0.000 0.283 6 R C -2.054 173.876 176.300 -0.615 0.000 0.978 6 R CA -0.603 55.262 56.100 -0.391 0.000 0.897 6 R CB 1.988 31.971 30.300 -0.530 0.000 1.192 6 R HN 0.680 nan 8.270 nan 0.000 0.457 7 Y N 1.125 121.051 120.300 -0.624 0.000 2.364 7 Y HA 0.459 5.010 4.550 0.001 0.000 0.340 7 Y C -0.298 175.281 175.900 -0.536 0.000 0.975 7 Y CA -0.605 57.234 58.100 -0.435 0.000 1.089 7 Y CB 1.548 39.739 38.460 -0.449 0.000 1.192 7 Y HN 0.379 nan 8.280 nan 0.000 0.454 8 F N 3.455 123.549 119.950 0.239 0.000 2.382 8 F HA 0.375 4.903 4.527 0.001 0.000 0.361 8 F C -0.931 175.032 175.800 0.273 0.000 1.109 8 F CA -1.089 57.020 58.000 0.181 0.000 1.031 8 F CB 0.552 39.631 39.000 0.131 0.000 1.234 8 F HN 0.330 nan 8.300 nan 0.000 0.445 9 Y N 1.502 121.867 120.300 0.109 0.000 2.313 9 Y HA 0.458 5.008 4.550 0.001 0.000 0.332 9 Y C 0.442 176.257 175.900 -0.142 0.000 1.071 9 Y CA -1.454 56.559 58.100 -0.145 0.000 1.169 9 Y CB 1.473 39.855 38.460 -0.130 0.000 1.192 9 Y HN 0.389 nan 8.280 nan 0.000 0.487 10 T N 2.865 117.309 114.554 -0.185 0.000 2.840 10 T HA 0.769 5.119 4.350 0.001 0.000 0.287 10 T C -0.734 173.857 174.700 -0.181 0.000 0.991 10 T CA -0.736 61.304 62.100 -0.100 0.000 0.964 10 T CB 1.197 70.032 68.868 -0.054 0.000 0.954 10 T HN 0.667 nan 8.240 nan 0.000 0.438 11 A N 4.569 127.409 122.820 0.034 0.000 2.343 11 A HA 0.869 5.190 4.320 0.001 0.000 0.308 11 A C -0.352 177.338 177.584 0.178 0.000 1.092 11 A CA -0.982 51.165 52.037 0.184 0.000 0.751 11 A CB 0.886 20.132 19.000 0.410 0.000 1.203 11 A HN 0.942 nan 8.150 nan 0.000 0.452 12 M N 1.792 121.479 119.600 0.146 0.000 2.326 12 M HA 0.654 5.135 4.480 0.001 0.000 0.292 12 M C -0.422 175.946 176.300 0.113 0.000 1.081 12 M CA -0.451 54.915 55.300 0.110 0.000 0.919 12 M CB 2.077 34.708 32.600 0.052 0.000 1.634 12 M HN 0.651 nan 8.290 nan 0.000 0.451 13 S N 3.220 118.992 115.700 0.121 0.000 2.584 13 S HA 0.733 5.203 4.470 0.001 0.000 0.273 13 S C -0.363 174.275 174.600 0.064 0.000 1.311 13 S CA -0.810 57.454 58.200 0.106 0.000 1.034 13 S CB 0.812 64.097 63.200 0.142 0.000 0.939 13 S HN 0.975 nan 8.310 nan 0.000 0.513 14 R N 1.097 121.627 120.500 0.051 0.000 2.631 14 R HA 0.355 4.696 4.340 0.001 0.000 0.289 14 R C -3.125 173.191 176.300 0.027 0.000 1.303 14 R CA -1.749 54.366 56.100 0.026 0.000 0.989 14 R CB 0.805 31.114 30.300 0.016 0.000 1.208 14 R HN 0.329 nan 8.270 nan 0.000 0.461 15 P HA -0.112 nan 4.420 nan 0.000 0.221 15 P C 1.363 178.673 177.300 0.016 0.000 1.145 15 P CA 1.590 64.706 63.100 0.026 0.000 0.795 15 P CB 0.259 31.976 31.700 0.027 0.000 0.775 16 G N -0.028 108.778 108.800 0.009 0.000 2.414 16 G HA2 -0.203 3.758 3.960 0.001 0.000 0.215 16 G HA3 -0.203 3.758 3.960 0.001 0.000 0.215 16 G C 1.743 176.647 174.900 0.006 0.000 1.188 16 G CA 0.332 45.435 45.100 0.005 0.000 0.783 16 G HN 0.174 nan 8.290 nan 0.000 0.537 17 R N -0.188 120.317 120.500 0.008 0.000 2.075 17 R HA 0.066 4.407 4.340 0.001 0.000 0.232 17 R C 2.056 178.364 176.300 0.013 0.000 1.126 17 R CA 0.963 57.068 56.100 0.009 0.000 0.963 17 R CB -0.261 30.044 30.300 0.009 0.000 0.858 17 R HN 0.500 nan 8.270 nan 0.000 0.435 18 G N 1.331 110.142 108.800 0.019 0.000 2.157 18 G HA2 -0.273 3.688 3.960 0.001 0.000 0.239 18 G HA3 -0.273 3.688 3.960 0.001 0.000 0.239 18 G C -0.309 174.607 174.900 0.027 0.000 0.982 18 G CA 0.484 45.597 45.100 0.022 0.000 0.650 18 G HN 0.520 nan 8.290 nan 0.000 0.527 19 E N -0.079 120.138 120.200 0.029 0.000 2.292 19 E HA 0.676 5.026 4.350 0.001 0.000 0.272 19 E C -3.139 173.489 176.600 0.047 0.000 0.881 19 E CA -2.577 53.844 56.400 0.036 0.000 0.754 19 E CB 2.556 32.273 29.700 0.028 0.000 1.201 19 E HN 0.132 nan 8.360 nan 0.000 0.425 20 P HA 0.193 nan 4.420 nan 0.000 0.274 20 P C -0.966 176.391 177.300 0.096 0.000 1.256 20 P CA -0.680 62.473 63.100 0.088 0.000 0.795 20 P CB 0.641 32.408 31.700 0.111 0.000 1.038 21 R N 0.710 121.278 120.500 0.114 0.000 2.686 21 R HA 0.621 4.962 4.340 0.001 0.000 0.286 21 R C -1.809 174.609 176.300 0.196 0.000 0.969 21 R CA -0.701 55.467 56.100 0.115 0.000 0.898 21 R CB 0.841 31.172 30.300 0.051 0.000 1.183 21 R HN 0.419 nan 8.270 nan 0.000 0.456 22 F N 5.261 125.235 119.950 0.041 0.000 2.539 22 F HA 0.566 5.093 4.527 0.001 0.000 0.318 22 F C -1.391 174.451 175.800 0.069 0.000 1.135 22 F CA -0.621 57.402 58.000 0.037 0.000 0.915 22 F CB 1.135 40.163 39.000 0.047 0.000 1.176 22 F HN 0.336 nan 8.300 nan 0.000 0.440 23 I N 4.710 124.910 120.570 -0.617 0.000 2.545 23 I HA 0.483 4.654 4.170 0.001 0.000 0.292 23 I C -0.819 174.980 176.117 -0.530 0.000 1.040 23 I CA -0.502 60.581 61.300 -0.362 0.000 1.068 23 I CB 2.591 40.483 38.000 -0.180 0.000 1.251 23 I HN 0.495 nan 8.210 nan 0.000 0.424 24 T N 5.013 119.469 114.554 -0.163 0.000 2.861 24 T HA 0.637 4.988 4.350 0.001 0.000 0.287 24 T C -0.667 174.113 174.700 0.133 0.000 1.003 24 T CA -0.623 61.481 62.100 0.006 0.000 0.977 24 T CB 2.018 70.933 68.868 0.078 0.000 0.996 24 T HN 0.417 nan 8.240 nan 0.000 0.448 25 V N 0.038 120.084 119.914 0.220 0.000 2.735 25 V HA 1.033 5.154 4.120 0.001 0.000 0.310 25 V C 0.072 176.273 176.094 0.180 0.000 1.061 25 V CA -0.944 61.446 62.300 0.150 0.000 0.913 25 V CB 1.753 33.662 31.823 0.143 0.000 1.005 25 V HN 1.000 nan 8.190 nan 0.000 0.428 26 G N 2.153 110.827 108.800 -0.209 0.000 2.415 26 G HA2 0.664 4.624 3.960 0.001 0.000 0.327 26 G HA3 0.664 4.624 3.960 0.001 0.000 0.327 26 G C -1.807 172.893 174.900 -0.334 0.000 1.182 26 G CA -0.589 44.192 45.100 -0.533 0.000 0.924 26 G HN 0.679 nan 8.290 nan 0.000 0.470 27 Y N 1.021 121.413 120.300 0.153 0.000 2.376 27 Y HA 0.446 4.997 4.550 0.001 0.000 0.340 27 Y C -0.087 176.059 175.900 0.411 0.000 0.965 27 Y CA -0.667 57.665 58.100 0.386 0.000 1.078 27 Y CB 2.830 41.511 38.460 0.369 0.000 1.193 27 Y HN 0.345 nan 8.280 nan 0.000 0.452 28 V N 5.129 125.388 119.914 0.574 0.000 2.347 28 V HA 0.223 4.343 4.120 0.001 0.000 0.280 28 V C -0.055 176.275 176.094 0.393 0.000 1.021 28 V CA -0.615 61.885 62.300 0.334 0.000 0.847 28 V CB 0.785 32.687 31.823 0.132 0.000 0.990 28 V HN 0.989 nan 8.190 nan 0.000 0.444 29 D N 3.722 124.310 120.400 0.313 0.000 4.049 29 D HA -0.246 4.395 4.640 0.001 0.000 0.154 29 D C 0.491 176.986 176.300 0.324 0.000 0.764 29 D CA 2.055 56.219 54.000 0.273 0.000 1.058 29 D CB -0.339 40.637 40.800 0.294 0.000 0.472 29 D HN 0.715 nan 8.370 nan 0.000 0.449 30 D N 0.644 121.277 120.400 0.388 0.000 2.559 30 D HA 0.223 4.863 4.640 0.001 0.000 0.234 30 D C -0.496 176.284 176.300 0.800 0.000 1.226 30 D CA 0.273 54.569 54.000 0.494 0.000 0.830 30 D CB 0.416 41.385 40.800 0.281 0.000 1.028 30 D HN 0.042 nan 8.370 nan 0.000 0.492 31 T N 1.161 116.168 114.554 0.755 0.000 2.791 31 T HA 0.285 4.635 4.350 0.001 0.000 0.288 31 T C -0.001 174.877 174.700 0.297 0.000 0.999 31 T CA -0.616 61.811 62.100 0.545 0.000 0.952 31 T CB 1.834 71.012 68.868 0.517 0.000 0.938 31 T HN -0.034 nan 8.240 nan 0.000 0.444 32 L N 5.074 126.242 121.223 -0.092 0.000 2.462 32 L HA 0.332 4.673 4.340 0.001 0.000 0.272 32 L C 0.369 177.171 176.870 -0.114 0.000 1.166 32 L CA 0.429 54.998 54.840 -0.450 0.000 0.880 32 L CB -0.162 41.630 42.059 -0.445 0.000 1.142 32 L HN 0.771 nan 8.230 nan 0.000 0.473 33 F N 3.784 123.571 119.950 -0.272 0.000 2.784 33 F HA 0.526 5.054 4.527 0.001 0.000 0.316 33 F C -0.251 175.441 175.800 -0.179 0.000 1.026 33 F CA -0.318 57.474 58.000 -0.348 0.000 1.188 33 F CB 0.016 38.713 39.000 -0.505 0.000 0.999 33 F HN 0.214 nan 8.300 nan 0.000 0.605 34 V N 1.754 121.231 119.914 -0.729 0.000 3.049 34 V HA 0.789 4.909 4.120 0.001 0.000 0.309 34 V C -1.454 174.516 176.094 -0.206 0.000 1.148 34 V CA -0.712 61.382 62.300 -0.342 0.000 0.990 34 V CB 2.429 34.065 31.823 -0.311 0.000 1.039 34 V HN 0.595 nan 8.190 nan 0.000 0.430 35 R N 3.958 124.453 120.500 -0.008 0.000 2.739 35 R HA 0.811 5.151 4.340 0.001 0.000 0.271 35 R C -2.129 174.277 176.300 0.178 0.000 1.010 35 R CA -0.579 55.545 56.100 0.041 0.000 0.897 35 R CB 1.685 31.968 30.300 -0.028 0.000 1.236 35 R HN 0.673 nan 8.270 nan 0.000 0.466 36 F N 1.009 120.953 119.950 -0.009 0.000 2.615 36 F HA 0.498 5.025 4.527 0.001 0.000 0.312 36 F C -1.918 173.871 175.800 -0.018 0.000 1.119 36 F CA -0.554 57.451 58.000 0.010 0.000 0.979 36 F CB 2.531 41.561 39.000 0.050 0.000 1.266 36 F HN 0.723 nan 8.300 nan 0.000 0.444 37 D N 2.564 122.492 120.400 -0.788 0.000 2.602 37 D HA 0.169 4.810 4.640 0.001 0.000 0.245 37 D C 0.323 176.230 176.300 -0.656 0.000 1.325 37 D CA 0.113 53.810 54.000 -0.505 0.000 0.952 37 D CB 2.051 42.690 40.800 -0.269 0.000 1.317 37 D HN 0.535 nan 8.370 nan 0.000 0.577 38 S N 2.219 117.706 115.700 -0.356 0.000 2.547 38 S HA -0.119 4.351 4.470 0.001 0.000 0.235 38 S C 1.005 175.545 174.600 -0.099 0.000 0.980 38 S CA 0.719 58.833 58.200 -0.143 0.000 0.941 38 S CB 0.191 63.495 63.200 0.173 0.000 0.763 38 S HN 0.310 nan 8.310 nan 0.000 0.532 39 D N 2.402 122.730 120.400 -0.119 0.000 2.162 39 D HA 0.290 4.931 4.640 0.001 0.000 0.203 39 D C 1.085 177.327 176.300 -0.097 0.000 0.967 39 D CA 0.955 54.907 54.000 -0.080 0.000 0.840 39 D CB -0.591 40.170 40.800 -0.066 0.000 0.972 39 D HN 0.602 nan 8.370 nan 0.000 0.482 40 A N 0.364 123.095 122.820 -0.148 0.000 2.587 40 A HA 0.027 4.347 4.320 0.001 0.000 0.235 40 A C 1.619 179.142 177.584 -0.102 0.000 1.044 40 A CA 0.894 52.851 52.037 -0.134 0.000 0.754 40 A CB 0.187 19.078 19.000 -0.182 0.000 0.968 40 A HN 0.166 nan 8.150 nan 0.000 0.509 41 T N 1.121 115.635 114.554 -0.068 0.000 2.904 41 T HA -0.038 4.312 4.350 0.001 0.000 0.267 41 T C 0.870 175.550 174.700 -0.033 0.000 1.059 41 T CA 1.715 63.790 62.100 -0.042 0.000 1.137 41 T CB -0.353 68.497 68.868 -0.031 0.000 0.879 41 T HN 0.664 nan 8.240 nan 0.000 0.467 42 S N 3.859 119.535 115.700 -0.041 0.000 2.891 42 S HA 0.392 4.863 4.470 0.001 0.000 0.186 42 S C -2.711 171.870 174.600 -0.031 0.000 1.401 42 S CA -1.124 57.062 58.200 -0.023 0.000 1.035 42 S CB 0.932 64.119 63.200 -0.022 0.000 1.293 42 S HN 0.449 nan 8.310 nan 0.000 0.493 43 P HA 0.357 nan 4.420 nan 0.000 0.286 43 P C -0.356 177.026 177.300 0.136 0.000 1.321 43 P CA -0.343 62.699 63.100 -0.097 0.000 0.790 43 P CB 0.474 32.092 31.700 -0.136 0.000 0.897 44 R N 1.168 121.746 120.500 0.130 0.000 2.764 44 R HA 0.528 4.868 4.340 0.001 0.000 0.270 44 R C -0.767 175.770 176.300 0.394 0.000 1.014 44 R CA -1.211 55.096 56.100 0.345 0.000 0.904 44 R CB 1.068 31.486 30.300 0.196 0.000 1.236 44 R HN 0.014 nan 8.270 nan 0.000 0.466 45 K N 1.746 122.416 120.400 0.450 0.000 2.416 45 K HA 0.086 4.407 4.320 0.001 0.000 0.283 45 K C -0.659 176.131 176.600 0.318 0.000 1.037 45 K CA 0.454 57.002 56.287 0.434 0.000 0.995 45 K CB 0.773 33.530 32.500 0.428 0.000 0.938 45 K HN 0.530 nan 8.250 nan 0.000 0.475 46 E N 3.982 124.295 120.200 0.188 0.000 2.199 46 E HA 0.274 4.624 4.350 0.001 0.000 0.269 46 E C -2.367 174.222 176.600 -0.019 0.000 0.899 46 E CA -2.166 54.204 56.400 -0.049 0.000 0.772 46 E CB 1.800 31.456 29.700 -0.073 0.000 1.155 46 E HN 0.310 nan 8.360 nan 0.000 0.408 47 P HA 0.060 nan 4.420 nan 0.000 0.271 47 P C -0.220 177.014 177.300 -0.110 0.000 1.216 47 P CA -0.120 62.944 63.100 -0.059 0.000 0.776 47 P CB 0.944 32.523 31.700 -0.202 0.000 0.881 48 R N 0.690 121.114 120.500 -0.127 0.000 2.541 48 R HA 0.458 4.798 4.340 0.001 0.000 0.332 48 R C 0.133 176.309 176.300 -0.207 0.000 0.951 48 R CA -0.164 55.841 56.100 -0.159 0.000 1.136 48 R CB 0.987 31.189 30.300 -0.162 0.000 1.449 48 R HN 0.548 nan 8.270 nan 0.000 0.531 49 A N 1.380 124.002 122.820 -0.330 0.000 2.475 49 A HA 0.596 4.917 4.320 0.001 0.000 0.301 49 A C -2.094 175.159 177.584 -0.553 0.000 1.059 49 A CA -1.271 50.459 52.037 -0.511 0.000 0.710 49 A CB 1.878 20.330 19.000 -0.913 0.000 1.288 49 A HN -0.196 nan 8.150 nan 0.000 0.408 50 P HA -0.139 nan 4.420 nan 0.000 0.217 50 P C 1.298 178.523 177.300 -0.126 0.000 1.150 50 P CA 1.550 64.546 63.100 -0.174 0.000 0.832 50 P CB -0.166 31.517 31.700 -0.029 0.000 0.787 51 W N -0.445 120.868 121.300 0.022 0.000 2.519 51 W HA 0.059 4.719 4.660 0.001 0.000 0.266 51 W C 1.527 178.065 176.519 0.031 0.000 1.253 51 W CA -0.201 57.154 57.345 0.016 0.000 1.274 51 W CB -1.540 27.913 29.460 -0.011 0.000 1.114 51 W HN -0.142 nan 8.180 nan 0.000 0.596 52 I N 2.060 122.513 120.570 -0.195 0.000 2.830 52 I HA -0.136 4.035 4.170 0.001 0.000 0.263 52 I C 1.994 178.268 176.117 0.262 0.000 1.230 52 I CA 1.337 62.626 61.300 -0.017 0.000 1.480 52 I CB -0.370 37.523 38.000 -0.179 0.000 1.095 52 I HN -0.118 nan 8.210 nan 0.000 0.455 53 E N -0.356 119.956 120.200 0.188 0.000 2.409 53 E HA -0.241 4.109 4.350 0.001 0.000 0.198 53 E C 1.887 178.622 176.600 0.225 0.000 1.024 53 E CA 0.375 56.909 56.400 0.223 0.000 0.861 53 E CB -0.081 29.648 29.700 0.050 0.000 0.788 53 E HN 0.584 nan 8.360 nan 0.000 0.521 54 Q N 0.818 120.729 119.800 0.184 0.000 2.291 54 Q HA -0.099 4.241 4.340 0.001 0.000 0.205 54 Q C 0.034 176.113 176.000 0.131 0.000 0.970 54 Q CA 0.553 56.442 55.803 0.144 0.000 0.876 54 Q CB 0.380 29.198 28.738 0.133 0.000 0.935 54 Q HN 0.105 nan 8.270 nan 0.000 0.455 55 E N 0.477 120.747 120.200 0.116 0.000 2.392 55 E HA 0.110 4.460 4.350 0.001 0.000 0.264 55 E C 0.006 176.747 176.600 0.235 0.000 1.024 55 E CA 0.341 56.730 56.400 -0.019 0.000 0.903 55 E CB 0.745 30.069 29.700 -0.627 0.000 0.963 55 E HN 0.335 nan 8.360 nan 0.000 0.432 56 G N 2.403 111.313 108.800 0.183 0.000 2.621 56 G HA2 0.187 4.148 3.960 0.001 0.000 0.271 56 G HA3 0.187 4.148 3.960 0.001 0.000 0.271 56 G C -1.602 173.532 174.900 0.390 0.000 1.236 56 G CA -0.987 44.266 45.100 0.255 0.000 0.958 56 G HN 0.280 nan 8.290 nan 0.000 0.512 57 P HA -0.093 nan 4.420 nan 0.000 0.218 57 P C 1.484 178.950 177.300 0.277 0.000 1.148 57 P CA 1.315 64.606 63.100 0.319 0.000 0.822 57 P CB 0.254 32.067 31.700 0.188 0.000 0.784 58 E N -1.435 118.888 120.200 0.205 0.000 2.077 58 E HA -0.240 4.111 4.350 0.001 0.000 0.193 58 E C 1.983 178.666 176.600 0.138 0.000 0.989 58 E CA 0.806 57.294 56.400 0.148 0.000 0.800 58 E CB -0.558 29.212 29.700 0.116 0.000 0.746 58 E HN 0.179 nan 8.360 nan 0.000 0.452 59 Y N -0.287 120.013 120.300 0.000 0.000 2.128 59 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 59 Y C 1.640 177.435 175.900 -0.175 0.000 1.154 59 Y CA 2.280 60.293 58.100 -0.145 0.000 1.149 59 Y CB -0.544 37.732 38.460 -0.307 0.000 0.976 59 Y HN 0.143 nan 8.280 nan 0.000 0.505 60 W N 0.584 121.994 121.300 0.182 0.000 2.388 60 W HA -0.115 4.545 4.660 0.001 0.000 0.294 60 W C 2.128 178.651 176.519 0.007 0.000 1.212 60 W CA 0.987 58.380 57.345 0.080 0.000 1.271 60 W CB -0.378 29.175 29.460 0.155 0.000 1.126 60 W HN 0.051 nan 8.180 nan 0.000 0.535 61 D N -0.248 120.281 120.400 0.215 0.000 2.117 61 D HA -0.160 4.481 4.640 0.001 0.000 0.197 61 D C 2.036 178.353 176.300 0.029 0.000 0.987 61 D CA 1.276 55.346 54.000 0.117 0.000 0.829 61 D CB -0.461 40.400 40.800 0.102 0.000 0.961 61 D HN 0.085 nan 8.370 nan 0.000 0.460 62 R N 0.541 121.026 120.500 -0.025 0.000 2.075 62 R HA -0.084 4.257 4.340 0.001 0.000 0.232 62 R C 1.876 178.089 176.300 -0.145 0.000 1.126 62 R CA 0.941 56.995 56.100 -0.078 0.000 0.963 62 R CB 0.185 30.439 30.300 -0.076 0.000 0.858 62 R HN 0.049 nan 8.270 nan 0.000 0.435 63 E N -0.246 119.808 120.200 -0.243 0.000 2.077 63 E HA -0.136 4.215 4.350 0.001 0.000 0.193 63 E C 1.905 178.409 176.600 -0.160 0.000 0.989 63 E CA 1.668 57.907 56.400 -0.268 0.000 0.800 63 E CB -0.212 29.226 29.700 -0.436 0.000 0.746 63 E HN 0.358 nan 8.360 nan 0.000 0.452 64 T N 1.300 115.821 114.554 -0.055 0.000 2.708 64 T HA -0.198 4.153 4.350 0.001 0.000 0.266 64 T C 1.913 176.541 174.700 -0.120 0.000 1.037 64 T CA 1.682 63.767 62.100 -0.025 0.000 1.146 64 T CB -0.184 68.753 68.868 0.115 0.000 0.865 64 T HN 0.054 nan 8.240 nan 0.000 0.435 65 Q N 0.768 120.520 119.800 -0.080 0.000 2.124 65 Q HA 0.020 4.360 4.340 0.001 0.000 0.202 65 Q C 2.019 177.934 176.000 -0.143 0.000 0.977 65 Q CA 1.401 57.154 55.803 -0.084 0.000 0.850 65 Q CB -0.637 28.071 28.738 -0.049 0.000 0.901 65 Q HN 0.589 nan 8.270 nan 0.000 0.429 66 I N -0.474 119.996 120.570 -0.167 0.000 2.226 66 I HA -0.266 3.904 4.170 0.001 0.000 0.245 66 I C 2.128 178.076 176.117 -0.281 0.000 1.100 66 I CA 1.263 62.454 61.300 -0.182 0.000 1.374 66 I CB -0.228 37.680 38.000 -0.153 0.000 1.057 66 I HN 0.111 nan 8.210 nan 0.000 0.413 67 S N 0.282 115.723 115.700 -0.431 0.000 2.383 67 S HA -0.142 4.329 4.470 0.001 0.000 0.227 67 S C 1.949 176.122 174.600 -0.711 0.000 1.026 67 S CA 1.109 58.850 58.200 -0.765 0.000 0.981 67 S CB -0.106 62.183 63.200 -1.518 0.000 0.818 67 S HN 0.346 nan 8.310 nan 0.000 0.472 68 K N 0.585 120.723 120.400 -0.437 0.000 2.057 68 K HA -0.035 4.285 4.320 0.001 0.000 0.206 68 K C 2.223 178.725 176.600 -0.163 0.000 1.050 68 K CA 1.499 57.696 56.287 -0.150 0.000 0.935 68 K CB -0.387 32.095 32.500 -0.030 0.000 0.715 68 K HN 0.272 nan 8.250 nan 0.000 0.439 69 T N 1.130 115.573 114.554 -0.185 0.000 2.788 69 T HA -0.104 4.246 4.350 0.001 0.000 0.268 69 T C 1.453 176.025 174.700 -0.214 0.000 1.044 69 T CA 1.365 63.371 62.100 -0.156 0.000 1.139 69 T CB -0.347 68.447 68.868 -0.124 0.000 0.867 69 T HN 0.338 nan 8.240 nan 0.000 0.454 70 N N 0.488 118.977 118.700 -0.351 0.000 2.149 70 N HA -0.122 4.618 4.740 0.001 0.000 0.188 70 N C 1.893 177.001 175.510 -0.670 0.000 1.019 70 N CA 1.463 54.190 53.050 -0.539 0.000 0.857 70 N CB -0.221 37.652 38.487 -1.024 0.000 0.997 70 N HN 0.286 nan 8.380 nan 0.000 0.426 71 T N 0.788 114.974 114.554 -0.614 0.000 2.665 71 T HA -0.261 4.090 4.350 0.001 0.000 0.268 71 T C 1.855 176.484 174.700 -0.117 0.000 1.035 71 T CA 1.289 63.216 62.100 -0.287 0.000 1.151 71 T CB -0.290 68.555 68.868 -0.040 0.000 0.862 71 T HN 0.365 nan 8.240 nan 0.000 0.438 72 Q N 0.134 119.870 119.800 -0.107 0.000 2.079 72 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 72 Q C 2.261 178.222 176.000 -0.065 0.000 0.974 72 Q CA 1.639 57.405 55.803 -0.063 0.000 0.840 72 Q CB -0.230 28.472 28.738 -0.060 0.000 0.898 72 Q HN 0.451 nan 8.270 nan 0.000 0.430 73 T N -0.185 114.316 114.554 -0.089 0.000 2.708 73 T HA -0.162 4.189 4.350 0.001 0.000 0.266 73 T C 1.198 175.811 174.700 -0.144 0.000 1.037 73 T CA 1.532 63.567 62.100 -0.109 0.000 1.146 73 T CB -0.415 68.395 68.868 -0.098 0.000 0.865 73 T HN 0.404 nan 8.240 nan 0.000 0.435 74 Y N 0.670 120.915 120.300 -0.092 0.000 2.561 74 Y HA 0.170 4.720 4.550 0.001 0.000 0.291 74 Y C 2.583 178.504 175.900 0.035 0.000 1.141 74 Y CA 0.229 58.345 58.100 0.026 0.000 1.303 74 Y CB -0.080 38.456 38.460 0.126 0.000 1.015 74 Y HN 0.013 nan 8.280 nan 0.000 0.547 75 R N 0.584 121.142 120.500 0.096 0.000 2.075 75 R HA -0.175 4.165 4.340 0.001 0.000 0.232 75 R C 2.200 178.503 176.300 0.005 0.000 1.126 75 R CA 1.572 57.708 56.100 0.060 0.000 0.963 75 R CB -0.111 30.210 30.300 0.034 0.000 0.858 75 R HN 0.366 nan 8.270 nan 0.000 0.435 76 E N 0.169 120.344 120.200 -0.042 0.000 2.072 76 E HA -0.190 4.160 4.350 0.001 0.000 0.191 76 E C 1.405 177.926 176.600 -0.132 0.000 0.985 76 E CA 1.386 57.734 56.400 -0.086 0.000 0.801 76 E CB -0.027 29.614 29.700 -0.097 0.000 0.750 76 E HN 0.472 nan 8.360 nan 0.000 0.452 77 N N 0.108 118.720 118.700 -0.147 0.000 2.104 77 N HA -0.176 4.564 4.740 0.001 0.000 0.190 77 N C 2.038 177.462 175.510 -0.144 0.000 1.024 77 N CA 0.969 53.904 53.050 -0.192 0.000 0.853 77 N CB -0.058 38.296 38.487 -0.222 0.000 1.008 77 N HN 0.126 nan 8.380 nan 0.000 0.424 78 L N 0.755 121.971 121.223 -0.012 0.000 2.056 78 L HA -0.109 4.231 4.340 0.001 0.000 0.207 78 L C 2.603 179.459 176.870 -0.025 0.000 1.078 78 L CA 0.914 55.785 54.840 0.053 0.000 0.749 78 L CB -0.229 41.913 42.059 0.138 0.000 0.901 78 L HN 0.154 nan 8.230 nan 0.000 0.433 79 R N -0.483 119.985 120.500 -0.055 0.000 2.066 79 R HA -0.100 4.241 4.340 0.001 0.000 0.232 79 R C 2.263 178.459 176.300 -0.173 0.000 1.131 79 R CA 1.868 57.921 56.100 -0.079 0.000 0.955 79 R CB -0.996 29.265 30.300 -0.064 0.000 0.851 79 R HN 0.344 nan 8.270 nan 0.000 0.432 80 T N 1.261 115.647 114.554 -0.280 0.000 2.746 80 T HA -0.130 4.220 4.350 0.001 0.000 0.267 80 T C 1.899 176.174 174.700 -0.708 0.000 1.039 80 T CA 1.560 63.338 62.100 -0.537 0.000 1.142 80 T CB -0.240 68.248 68.868 -0.633 0.000 0.866 80 T HN 0.370 nan 8.240 nan 0.000 0.444 81 A N 1.129 123.645 122.820 -0.508 0.000 1.933 81 A HA 0.027 4.347 4.320 0.001 0.000 0.218 81 A C 2.317 179.829 177.584 -0.120 0.000 1.175 81 A CA 1.054 52.852 52.037 -0.399 0.000 0.628 81 A CB -0.849 17.720 19.000 -0.718 0.000 0.814 81 A HN 0.461 nan 8.150 nan 0.000 0.444 82 L N -1.109 120.045 121.223 -0.115 0.000 1.990 82 L HA -0.256 4.084 4.340 0.001 0.000 0.213 82 L C 2.975 179.854 176.870 0.014 0.000 1.072 82 L CA 1.889 56.707 54.840 -0.036 0.000 0.755 82 L CB -0.461 41.580 42.059 -0.029 0.000 0.889 82 L HN 0.401 nan 8.230 nan 0.000 0.432 83 R N -1.500 118.981 120.500 -0.033 0.000 2.066 83 R HA -0.174 4.166 4.340 0.001 0.000 0.232 83 R C 2.347 178.713 176.300 0.110 0.000 1.131 83 R CA 1.289 57.401 56.100 0.021 0.000 0.955 83 R CB -0.375 29.919 30.300 -0.010 0.000 0.851 83 R HN 0.240 nan 8.270 nan 0.000 0.432 84 Y N -0.492 119.736 120.300 -0.119 0.000 2.193 84 Y HA -0.237 4.314 4.550 0.001 0.000 0.285 84 Y C 1.624 177.338 175.900 -0.310 0.000 1.166 84 Y CA 0.985 58.936 58.100 -0.249 0.000 1.181 84 Y CB -0.570 37.678 38.460 -0.353 0.000 0.976 84 Y HN 0.132 nan 8.280 nan 0.000 0.520 85 Y N -0.702 119.649 120.300 0.085 0.000 2.458 85 Y HA 0.138 4.689 4.550 0.001 0.000 0.256 85 Y C 0.940 176.867 175.900 0.044 0.000 1.159 85 Y CA -0.120 58.014 58.100 0.057 0.000 1.261 85 Y CB -0.199 38.300 38.460 0.066 0.000 1.119 85 Y HN 0.052 nan 8.280 nan 0.000 0.524 86 N N 1.727 120.513 118.700 0.144 0.000 2.714 86 N HA -0.238 4.502 4.740 0.001 0.000 0.253 86 N C -1.021 174.552 175.510 0.105 0.000 1.024 86 N CA 0.616 53.724 53.050 0.097 0.000 0.726 86 N CB -1.015 37.515 38.487 0.073 0.000 0.908 86 N HN 0.509 nan 8.380 nan 0.000 0.542 87 Q N -0.268 119.593 119.800 0.102 0.000 2.257 87 Q HA 0.531 4.871 4.340 0.001 0.000 0.262 87 Q C 0.294 176.345 176.000 0.084 0.000 0.997 87 Q CA -0.629 55.232 55.803 0.096 0.000 0.873 87 Q CB 1.400 30.172 28.738 0.055 0.000 1.312 87 Q HN 0.490 nan 8.270 nan 0.000 0.450 88 S N 0.308 116.070 115.700 0.103 0.000 2.632 88 S HA 0.116 4.587 4.470 0.001 0.000 0.267 88 S C 0.362 175.025 174.600 0.104 0.000 1.276 88 S CA -0.523 57.729 58.200 0.086 0.000 0.998 88 S CB 0.835 64.079 63.200 0.073 0.000 0.953 88 S HN 0.669 nan 8.310 nan 0.000 0.547 89 E N 0.715 120.961 120.200 0.078 0.000 2.512 89 E HA 0.100 4.450 4.350 0.001 0.000 0.195 89 E C 1.502 178.149 176.600 0.078 0.000 1.083 89 E CA 0.446 56.894 56.400 0.079 0.000 0.873 89 E CB -0.200 29.532 29.700 0.053 0.000 0.897 89 E HN 0.754 nan 8.360 nan 0.000 0.514 90 A N 1.012 123.877 122.820 0.076 0.000 2.178 90 A HA 0.201 4.522 4.320 0.001 0.000 0.211 90 A C 1.224 178.837 177.584 0.048 0.000 1.157 90 A CA 0.389 52.459 52.037 0.054 0.000 0.780 90 A CB 0.264 19.289 19.000 0.042 0.000 0.828 90 A HN 0.208 nan 8.150 nan 0.000 0.476 91 G N -0.410 108.443 108.800 0.087 0.000 2.410 91 G HA2 0.479 4.440 3.960 0.001 0.000 0.330 91 G HA3 0.479 4.440 3.960 0.001 0.000 0.330 91 G C -0.430 174.433 174.900 -0.062 0.000 1.142 91 G CA -0.201 44.903 45.100 0.007 0.000 0.902 91 G HN 0.162 nan 8.290 nan 0.000 0.491 92 S N 0.854 116.397 115.700 -0.261 0.000 2.499 92 S HA 0.541 5.012 4.470 0.001 0.000 0.279 92 S C -0.556 173.716 174.600 -0.546 0.000 1.219 92 S CA -0.599 57.462 58.200 -0.230 0.000 1.062 92 S CB 0.834 63.947 63.200 -0.146 0.000 0.978 92 S HN 0.607 nan 8.310 nan 0.000 0.489 93 H N 0.922 119.971 119.070 -0.034 0.000 2.928 93 H HA 0.554 5.110 4.556 0.001 0.000 0.371 93 H C -0.944 174.337 175.328 -0.079 0.000 1.186 93 H CA -0.703 55.273 56.048 -0.119 0.000 1.134 93 H CB 1.615 31.319 29.762 -0.098 0.000 1.824 93 H HN 0.425 nan 8.280 nan 0.000 0.554 94 I N 2.633 123.170 120.570 -0.056 0.000 2.498 94 I HA 0.305 4.475 4.170 0.001 0.000 0.290 94 I C -0.358 175.804 176.117 0.075 0.000 1.032 94 I CA -0.488 60.822 61.300 0.017 0.000 1.073 94 I CB 2.194 40.183 38.000 -0.018 0.000 1.251 94 I HN 0.227 nan 8.210 nan 0.000 0.426 95 I N 5.603 126.312 120.570 0.232 0.000 2.441 95 I HA 0.405 4.576 4.170 0.001 0.000 0.295 95 I C -0.495 175.805 176.117 0.305 0.000 0.994 95 I CA -0.492 61.016 61.300 0.347 0.000 1.144 95 I CB 1.744 40.044 38.000 0.499 0.000 1.314 95 I HN 0.521 nan 8.210 nan 0.000 0.445 96 Q N 5.360 125.345 119.800 0.307 0.000 2.377 96 Q HA 0.625 4.965 4.340 0.001 0.000 0.271 96 Q C -0.871 175.289 176.000 0.266 0.000 1.077 96 Q CA -0.953 55.002 55.803 0.253 0.000 0.820 96 Q CB 3.332 32.184 28.738 0.191 0.000 1.347 96 Q HN 0.447 nan 8.270 nan 0.000 0.444 97 R N 2.660 123.264 120.500 0.173 0.000 2.533 97 R HA 0.495 4.835 4.340 0.001 0.000 0.288 97 R C -1.733 174.535 176.300 -0.053 0.000 1.039 97 R CA -0.510 55.544 56.100 -0.076 0.000 0.909 97 R CB 1.251 31.398 30.300 -0.255 0.000 1.195 97 R HN 0.796 nan 8.270 nan 0.000 0.438 98 M N 3.652 123.214 119.600 -0.062 0.000 2.134 98 M HA 0.441 4.922 4.480 0.001 0.000 0.310 98 M C -1.569 174.701 176.300 -0.050 0.000 0.966 98 M CA -0.997 54.216 55.300 -0.146 0.000 0.922 98 M CB 1.593 34.109 32.600 -0.140 0.000 1.537 98 M HN 0.503 nan 8.290 nan 0.000 0.424 99 Y N 0.853 121.029 120.300 -0.207 0.000 2.499 99 Y HA 1.037 5.587 4.550 0.001 0.000 0.347 99 Y C -0.375 175.579 175.900 0.089 0.000 0.987 99 Y CA -0.442 57.647 58.100 -0.019 0.000 1.044 99 Y CB 1.877 40.312 38.460 -0.042 0.000 1.245 99 Y HN 1.096 nan 8.280 nan 0.000 0.461 100 G N 0.191 109.117 108.800 0.211 0.000 2.323 100 G HA2 0.446 4.406 3.960 0.001 0.000 0.291 100 G HA3 0.446 4.406 3.960 0.001 0.000 0.291 100 G C -1.742 173.344 174.900 0.310 0.000 1.278 100 G CA -0.475 44.731 45.100 0.176 0.000 0.860 100 G HN 1.531 nan 8.290 nan 0.000 0.504 101 c N -0.742 117.991 118.600 0.222 0.000 2.888 101 c HA 0.861 5.431 4.570 0.001 0.000 0.308 101 c C -1.339 172.854 174.090 0.172 0.000 1.213 101 c CA -1.285 55.159 56.329 0.191 0.000 1.461 101 c CB 1.674 44.231 42.510 0.079 0.000 1.934 101 c HN 0.687 nan 8.230 nan 0.000 0.474 102 D N 1.687 122.192 120.400 0.174 0.000 2.192 102 D HA 0.597 5.237 4.640 0.001 0.000 0.246 102 D C -0.057 176.285 176.300 0.069 0.000 1.042 102 D CA -0.010 54.068 54.000 0.129 0.000 0.847 102 D CB 2.093 42.986 40.800 0.154 0.000 1.186 102 D HN 0.893 nan 8.370 nan 0.000 0.461 103 V N -1.026 118.926 119.914 0.063 0.000 2.769 103 V HA 0.928 5.048 4.120 0.001 0.000 0.312 103 V C 0.531 176.650 176.094 0.041 0.000 1.061 103 V CA -0.832 61.493 62.300 0.040 0.000 0.931 103 V CB 1.587 33.428 31.823 0.030 0.000 1.010 103 V HN 0.476 nan 8.190 nan 0.000 0.433 104 G N 2.204 111.016 108.800 0.021 0.000 2.588 104 G HA2 0.548 4.509 3.960 0.001 0.000 0.281 104 G HA3 0.548 4.509 3.960 0.001 0.000 0.281 104 G C -1.711 173.205 174.900 0.028 0.000 1.236 104 G CA -1.298 43.811 45.100 0.014 0.000 0.969 104 G HN 0.652 nan 8.290 nan 0.000 0.504 105 P HA -0.068 nan 4.420 nan 0.000 0.221 105 P C 0.893 178.204 177.300 0.017 0.000 1.145 105 P CA 1.493 64.609 63.100 0.027 0.000 0.795 105 P CB 0.202 31.907 31.700 0.008 0.000 0.775 106 D N -2.299 118.105 120.400 0.006 0.000 2.277 106 D HA 0.107 4.748 4.640 0.001 0.000 0.209 106 D C 1.497 177.791 176.300 -0.010 0.000 0.970 106 D CA 1.153 55.151 54.000 -0.004 0.000 0.874 106 D CB -0.894 39.901 40.800 -0.008 0.000 0.982 106 D HN 0.199 nan 8.370 nan 0.000 0.504 107 G N -0.023 108.773 108.800 -0.007 0.000 2.164 107 G HA2 -0.208 3.752 3.960 0.001 0.000 0.154 107 G HA3 -0.208 3.752 3.960 0.001 0.000 0.154 107 G C -0.004 174.883 174.900 -0.021 0.000 1.014 107 G CA -0.290 44.798 45.100 -0.018 0.000 0.683 107 G HN 0.410 nan 8.290 nan 0.000 0.500 108 R N 0.176 120.667 120.500 -0.015 0.000 2.490 108 R HA 0.472 4.813 4.340 0.001 0.000 0.280 108 R C 0.124 176.414 176.300 -0.017 0.000 1.077 108 R CA -0.709 55.380 56.100 -0.018 0.000 1.065 108 R CB 0.440 30.731 30.300 -0.015 0.000 1.003 108 R HN 0.246 nan 8.270 nan 0.000 0.470 109 L N 5.690 126.898 121.223 -0.025 0.000 2.485 109 L HA 0.010 4.351 4.340 0.001 0.000 0.279 109 L C 0.528 177.383 176.870 -0.025 0.000 1.124 109 L CA 0.250 55.075 54.840 -0.025 0.000 0.888 109 L CB 0.540 42.577 42.059 -0.037 0.000 1.217 109 L HN 0.734 nan 8.230 nan 0.000 0.464 110 L N 4.755 125.970 121.223 -0.013 0.000 1.988 110 L HA 0.114 4.454 4.340 0.001 0.000 0.207 110 L C 1.120 177.963 176.870 -0.044 0.000 1.071 110 L CA 1.456 56.287 54.840 -0.014 0.000 0.744 110 L CB -0.683 41.383 42.059 0.012 0.000 0.893 110 L HN 0.896 nan 8.230 nan 0.000 0.433 111 R N -2.581 117.883 120.500 -0.060 0.000 2.709 111 R HA 0.560 4.901 4.340 0.001 0.000 0.270 111 R C -0.733 175.439 176.300 -0.213 0.000 1.038 111 R CA -0.383 55.617 56.100 -0.167 0.000 0.872 111 R CB 0.442 30.585 30.300 -0.261 0.000 1.259 111 R HN -0.029 nan 8.270 nan 0.000 0.473 112 G N 0.739 109.380 108.800 -0.265 0.000 2.417 112 G HA2 0.647 4.607 3.960 0.001 0.000 0.334 112 G HA3 0.647 4.607 3.960 0.001 0.000 0.334 112 G C -1.645 173.056 174.900 -0.331 0.000 1.150 112 G CA -0.678 44.328 45.100 -0.157 0.000 0.923 112 G HN 0.370 nan 8.290 nan 0.000 0.485 113 Y N -0.258 120.100 120.300 0.098 0.000 2.462 113 Y HA 0.537 5.088 4.550 0.001 0.000 0.346 113 Y C -0.599 175.405 175.900 0.173 0.000 0.976 113 Y CA -0.960 57.204 58.100 0.107 0.000 1.044 113 Y CB 3.127 41.634 38.460 0.078 0.000 1.230 113 Y HN 0.468 nan 8.280 nan 0.000 0.455 114 D N 2.200 122.800 120.400 0.333 0.000 2.351 114 D HA 0.214 4.855 4.640 0.001 0.000 0.235 114 D C -1.400 175.142 176.300 0.404 0.000 1.331 114 D CA -0.356 53.847 54.000 0.339 0.000 0.959 114 D CB 0.650 41.669 40.800 0.365 0.000 1.432 114 D HN 0.626 nan 8.370 nan 0.000 0.544 115 Q N 1.554 121.505 119.800 0.253 0.000 2.348 115 Q HA 0.589 4.930 4.340 0.001 0.000 0.271 115 Q C -1.079 175.007 176.000 0.143 0.000 1.067 115 Q CA -0.948 55.047 55.803 0.320 0.000 0.839 115 Q CB 2.656 31.562 28.738 0.279 0.000 1.354 115 Q HN 0.361 nan 8.270 nan 0.000 0.447 116 Y N -0.372 120.155 120.300 0.378 0.000 2.477 116 Y HA 0.681 5.231 4.550 0.001 0.000 0.347 116 Y C -0.534 175.579 175.900 0.355 0.000 0.981 116 Y CA -0.842 57.484 58.100 0.377 0.000 1.033 116 Y CB 2.293 41.006 38.460 0.423 0.000 1.245 116 Y HN 0.693 nan 8.280 nan 0.000 0.455 117 A N 2.166 125.257 122.820 0.452 0.000 2.374 117 A HA 0.712 5.033 4.320 0.001 0.000 0.317 117 A C -2.373 175.432 177.584 0.369 0.000 1.094 117 A CA -0.706 51.556 52.037 0.375 0.000 0.765 117 A CB 1.059 20.212 19.000 0.255 0.000 1.268 117 A HN 0.662 nan 8.150 nan 0.000 0.438 118 Y N 1.329 121.737 120.300 0.180 0.000 2.331 118 Y HA 0.415 4.966 4.550 0.001 0.000 0.334 118 Y C -0.165 175.770 175.900 0.058 0.000 0.960 118 Y CA -0.741 57.399 58.100 0.067 0.000 1.130 118 Y CB 1.090 39.532 38.460 -0.031 0.000 1.164 118 Y HN 0.897 nan 8.280 nan 0.000 0.458 119 D N 4.342 124.512 120.400 -0.382 0.000 2.811 119 D HA -0.208 4.433 4.640 0.001 0.000 0.231 119 D C 1.219 177.466 176.300 -0.088 0.000 1.157 119 D CA 1.935 55.759 54.000 -0.294 0.000 0.716 119 D CB -1.199 39.358 40.800 -0.405 0.000 1.077 119 D HN 1.238 nan 8.370 nan 0.000 0.428 120 G N -0.954 107.845 108.800 -0.002 0.000 2.217 120 G HA2 -0.360 3.601 3.960 0.001 0.000 0.246 120 G HA3 -0.360 3.601 3.960 0.001 0.000 0.246 120 G C 0.374 175.324 174.900 0.082 0.000 0.990 120 G CA 0.622 45.747 45.100 0.041 0.000 0.627 120 G HN 0.481 nan 8.290 nan 0.000 0.522 121 K N 1.190 121.655 120.400 0.109 0.000 2.130 121 K HA 0.416 4.737 4.320 0.001 0.000 0.268 121 K C -0.297 176.442 176.600 0.231 0.000 0.983 121 K CA -0.868 55.510 56.287 0.152 0.000 0.893 121 K CB 0.743 33.333 32.500 0.149 0.000 1.066 121 K HN 0.123 nan 8.250 nan 0.000 0.450 122 D N 1.524 122.055 120.400 0.218 0.000 2.506 122 D HA -0.120 4.520 4.640 0.001 0.000 0.234 122 D C 0.002 176.507 176.300 0.343 0.000 1.143 122 D CA 0.857 55.015 54.000 0.264 0.000 0.871 122 D CB 0.503 41.424 40.800 0.201 0.000 1.190 122 D HN 0.508 nan 8.370 nan 0.000 0.459 123 Y N 1.637 122.081 120.300 0.239 0.000 3.059 123 Y HA 0.381 4.931 4.550 0.001 0.000 0.212 123 Y C -0.032 175.956 175.900 0.146 0.000 0.947 123 Y CA -0.125 58.099 58.100 0.207 0.000 1.571 123 Y CB 0.610 39.216 38.460 0.243 0.000 1.432 123 Y HN 0.398 nan 8.280 nan 0.000 0.450 124 I N 1.016 121.792 120.570 0.343 0.000 2.686 124 I HA 0.703 4.874 4.170 0.001 0.000 0.295 124 I C -1.697 174.751 176.117 0.551 0.000 1.114 124 I CA -0.981 60.466 61.300 0.245 0.000 1.038 124 I CB 2.080 40.037 38.000 -0.073 0.000 1.238 124 I HN 0.253 nan 8.210 nan 0.000 0.420 125 A N 6.241 129.406 122.820 0.575 0.000 2.486 125 A HA 0.632 4.952 4.320 0.001 0.000 0.300 125 A C -1.674 176.266 177.584 0.593 0.000 1.048 125 A CA -0.539 51.855 52.037 0.595 0.000 0.696 125 A CB 1.587 20.809 19.000 0.370 0.000 1.278 125 A HN 0.641 nan 8.150 nan 0.000 0.405 126 L N 2.136 123.582 121.223 0.373 0.000 2.410 126 L HA 0.261 4.602 4.340 0.001 0.000 0.273 126 L C 0.112 176.911 176.870 -0.119 0.000 1.152 126 L CA 0.085 54.775 54.840 -0.249 0.000 0.855 126 L CB 0.043 41.874 42.059 -0.379 0.000 1.129 126 L HN 0.714 nan 8.230 nan 0.000 0.463 127 N N 3.273 121.857 118.700 -0.195 0.000 2.399 127 N HA 0.039 4.780 4.740 0.001 0.000 0.250 127 N C 0.819 176.245 175.510 -0.139 0.000 1.272 127 N CA -0.286 52.699 53.050 -0.108 0.000 0.928 127 N CB 0.472 38.906 38.487 -0.088 0.000 1.158 127 N HN 0.629 nan 8.380 nan 0.000 0.463 128 E N 0.213 120.350 120.200 -0.105 0.000 2.171 128 E HA -0.226 4.124 4.350 0.001 0.000 0.197 128 E C 0.490 177.019 176.600 -0.119 0.000 0.997 128 E CA 1.357 57.684 56.400 -0.123 0.000 0.810 128 E CB -0.019 29.627 29.700 -0.090 0.000 0.738 128 E HN 0.583 nan 8.360 nan 0.000 0.467 129 D N 0.075 120.412 120.400 -0.105 0.000 2.350 129 D HA -0.165 4.476 4.640 0.001 0.000 0.216 129 D C 0.979 177.209 176.300 -0.116 0.000 0.968 129 D CA 0.345 54.289 54.000 -0.095 0.000 0.894 129 D CB -0.474 40.281 40.800 -0.075 0.000 0.909 129 D HN 0.215 nan 8.370 nan 0.000 0.520 130 L N -0.855 120.270 121.223 -0.163 0.000 3.843 130 L HA -0.237 4.103 4.340 0.001 0.000 0.411 130 L C 0.447 177.196 176.870 -0.201 0.000 1.205 130 L CA 0.562 55.286 54.840 -0.194 0.000 0.945 130 L CB -2.486 39.498 42.059 -0.126 0.000 1.929 130 L HN 0.086 nan 8.230 nan 0.000 0.934 131 S N -2.623 112.945 115.700 -0.219 0.000 2.648 131 S HA 0.205 4.675 4.470 0.001 0.000 0.270 131 S C 0.469 174.962 174.600 -0.179 0.000 1.082 131 S CA 0.336 58.444 58.200 -0.154 0.000 1.116 131 S CB 1.081 64.233 63.200 -0.080 0.000 1.040 131 S HN 0.615 nan 8.310 nan 0.000 0.572 132 S N -0.058 115.479 115.700 -0.271 0.000 2.661 132 S HA 0.823 5.293 4.470 0.001 0.000 0.285 132 S C -1.842 172.552 174.600 -0.344 0.000 1.138 132 S CA -0.940 57.151 58.200 -0.182 0.000 0.855 132 S CB 1.198 64.379 63.200 -0.033 0.000 1.136 132 S HN 0.362 nan 8.310 nan 0.000 0.484 133 W N 0.018 121.370 121.300 0.086 0.000 2.781 133 W HA 0.623 5.283 4.660 0.001 0.000 0.345 133 W C -0.610 175.944 176.519 0.058 0.000 1.085 133 W CA -0.575 56.832 57.345 0.104 0.000 1.198 133 W CB 1.933 31.477 29.460 0.141 0.000 1.423 133 W HN 0.567 nan 8.180 nan 0.000 0.532 134 T N 2.307 117.048 114.554 0.311 0.000 2.758 134 T HA 0.645 4.996 4.350 0.001 0.000 0.285 134 T C -0.316 174.467 174.700 0.139 0.000 0.981 134 T CA -0.434 61.773 62.100 0.178 0.000 0.965 134 T CB 0.838 69.790 68.868 0.139 0.000 0.927 134 T HN 0.488 nan 8.240 nan 0.000 0.448 135 A N 2.109 124.952 122.820 0.039 0.000 2.292 135 A HA 0.743 5.063 4.320 0.001 0.000 0.319 135 A C 1.278 178.825 177.584 -0.061 0.000 1.206 135 A CA -0.604 51.385 52.037 -0.080 0.000 0.835 135 A CB 0.576 19.476 19.000 -0.168 0.000 1.164 135 A HN 0.955 nan 8.150 nan 0.000 0.505 136 A N 2.138 124.914 122.820 -0.072 0.000 2.016 136 A HA 0.326 4.646 4.320 0.001 0.000 0.217 136 A C 0.625 178.199 177.584 -0.016 0.000 1.162 136 A CA 1.696 53.733 52.037 -0.000 0.000 0.662 136 A CB -0.305 18.737 19.000 0.071 0.000 0.812 136 A HN 0.956 nan 8.150 nan 0.000 0.450 137 D N -4.900 115.447 120.400 -0.089 0.000 2.692 137 D HA 0.224 4.864 4.640 0.001 0.000 0.303 137 D C 0.650 176.846 176.300 -0.173 0.000 1.278 137 D CA 0.265 54.220 54.000 -0.075 0.000 0.852 137 D CB -0.144 40.670 40.800 0.024 0.000 1.375 137 D HN -0.015 nan 8.370 nan 0.000 0.453 138 T N -2.823 111.635 114.554 -0.159 0.000 2.803 138 T HA -0.119 4.231 4.350 0.001 0.000 0.269 138 T C 1.876 176.367 174.700 -0.347 0.000 1.052 138 T CA 1.751 63.720 62.100 -0.219 0.000 1.136 138 T CB -0.709 68.053 68.868 -0.177 0.000 0.864 138 T HN 0.601 nan 8.240 nan 0.000 0.467 139 A N 1.875 124.449 122.820 -0.409 0.000 1.898 139 A HA 0.419 4.739 4.320 0.001 0.000 0.216 139 A C 2.770 180.032 177.584 -0.536 0.000 1.181 139 A CA 1.643 53.341 52.037 -0.564 0.000 0.620 139 A CB -1.294 17.248 19.000 -0.764 0.000 0.819 139 A HN 0.783 nan 8.150 nan 0.000 0.442 140 A N -0.988 121.436 122.820 -0.660 0.000 2.119 140 A HA -0.053 4.267 4.320 0.001 0.000 0.216 140 A C 1.971 179.198 177.584 -0.595 0.000 1.152 140 A CA 1.179 52.623 52.037 -0.988 0.000 0.708 140 A CB -0.402 17.752 19.000 -1.411 0.000 0.805 140 A HN 0.656 nan 8.150 nan 0.000 0.460 141 Q N -0.420 119.120 119.800 -0.434 0.000 2.224 141 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 141 Q C 1.752 177.555 176.000 -0.328 0.000 0.970 141 Q CA 1.238 56.852 55.803 -0.316 0.000 0.865 141 Q CB -0.271 28.326 28.738 -0.235 0.000 0.922 141 Q HN 0.779 nan 8.270 nan 0.000 0.445 142 I N 0.004 120.324 120.570 -0.417 0.000 2.163 142 I HA -0.253 3.917 4.170 0.001 0.000 0.240 142 I C 2.167 178.071 176.117 -0.354 0.000 1.081 142 I CA 1.190 62.245 61.300 -0.407 0.000 1.353 142 I CB -0.537 37.068 38.000 -0.659 0.000 1.054 142 I HN 0.132 nan 8.210 nan 0.000 0.407 143 T N 0.066 114.368 114.554 -0.421 0.000 2.720 143 T HA -0.294 4.057 4.350 0.001 0.000 0.268 143 T C 1.873 176.107 174.700 -0.777 0.000 1.037 143 T CA 1.609 63.325 62.100 -0.640 0.000 1.144 143 T CB -0.314 68.093 68.868 -0.768 0.000 0.864 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 Q N 0.556 120.018 119.800 -0.563 0.000 2.084 144 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 144 Q C 2.531 178.427 176.000 -0.174 0.000 0.978 144 Q CA 1.293 56.880 55.803 -0.360 0.000 0.844 144 Q CB -0.028 28.585 28.738 -0.209 0.000 0.898 144 Q HN 0.451 nan 8.270 nan 0.000 0.426 145 R N 0.083 120.482 120.500 -0.168 0.000 2.081 145 R HA -0.133 4.208 4.340 0.001 0.000 0.235 145 R C 2.330 178.607 176.300 -0.039 0.000 1.131 145 R CA 1.720 57.769 56.100 -0.085 0.000 0.960 145 R CB -0.037 30.200 30.300 -0.105 0.000 0.856 145 R HN 0.194 nan 8.270 nan 0.000 0.436 146 K N -0.811 119.547 120.400 -0.070 0.000 2.097 146 K HA -0.140 4.180 4.320 0.001 0.000 0.205 146 K C 1.750 178.463 176.600 0.190 0.000 1.050 146 K CA 1.126 57.432 56.287 0.032 0.000 0.938 146 K CB -0.033 32.473 32.500 0.009 0.000 0.718 146 K HN 0.199 nan 8.250 nan 0.000 0.442 147 W N 1.853 123.054 121.300 -0.165 0.000 2.584 147 W HA 0.017 4.677 4.660 0.001 0.000 0.264 147 W C 1.612 178.122 176.519 -0.015 0.000 1.264 147 W CA 0.287 57.526 57.345 -0.177 0.000 1.306 147 W CB -0.392 28.767 29.460 -0.502 0.000 1.110 147 W HN 0.184 nan 8.180 nan 0.000 0.606 148 E N -0.053 120.278 120.200 0.219 0.000 2.046 148 E HA -0.103 4.248 4.350 0.001 0.000 0.190 148 E C 2.351 179.031 176.600 0.133 0.000 0.982 148 E CA 1.400 57.919 56.400 0.199 0.000 0.800 148 E CB -0.362 29.427 29.700 0.148 0.000 0.756 148 E HN 0.081 nan 8.360 nan 0.000 0.449 149 A N 1.156 124.034 122.820 0.095 0.000 1.969 149 A HA -0.029 4.291 4.320 0.001 0.000 0.218 149 A C 2.254 179.875 177.584 0.063 0.000 1.169 149 A CA 1.474 53.550 52.037 0.065 0.000 0.635 149 A CB -0.369 18.657 19.000 0.043 0.000 0.810 149 A HN 0.271 nan 8.150 nan 0.000 0.445 150 A N -1.349 121.518 122.820 0.078 0.000 2.167 150 A HA 0.232 4.553 4.320 0.001 0.000 0.214 150 A C 1.125 178.731 177.584 0.037 0.000 1.151 150 A CA 0.585 52.650 52.037 0.047 0.000 0.735 150 A CB -0.287 18.736 19.000 0.039 0.000 0.802 150 A HN 0.504 nan 8.150 nan 0.000 0.467 151 R N -1.791 118.755 120.500 0.077 0.000 3.332 151 R HA -0.147 4.194 4.340 0.001 0.000 0.263 151 R C 0.553 176.896 176.300 0.072 0.000 1.053 151 R CA 0.382 56.532 56.100 0.083 0.000 0.705 151 R CB -2.501 27.829 30.300 0.049 0.000 1.166 151 R HN 0.307 nan 8.270 nan 0.000 0.427 152 V N -0.390 119.583 119.914 0.098 0.000 2.358 152 V HA -0.271 3.849 4.120 0.001 0.000 0.246 152 V C 2.641 178.841 176.094 0.178 0.000 1.047 152 V CA 2.286 64.600 62.300 0.024 0.000 1.035 152 V CB -0.433 31.236 31.823 -0.257 0.000 0.658 152 V HN 0.706 nan 8.190 nan 0.000 0.452 153 A N -0.315 122.697 122.820 0.319 0.000 1.948 153 A HA -0.289 4.032 4.320 0.001 0.000 0.220 153 A C 2.178 179.782 177.584 0.033 0.000 1.177 153 A CA 2.088 54.194 52.037 0.116 0.000 0.636 153 A CB -0.506 18.481 19.000 -0.022 0.000 0.815 153 A HN 0.629 nan 8.150 nan 0.000 0.449 154 E N -0.958 119.270 120.200 0.046 0.000 2.085 154 E HA -0.279 4.072 4.350 0.001 0.000 0.194 154 E C 2.284 178.901 176.600 0.027 0.000 0.994 154 E CA 1.440 57.855 56.400 0.025 0.000 0.801 154 E CB -0.171 29.544 29.700 0.025 0.000 0.743 154 E HN 0.832 nan 8.360 nan 0.000 0.453 155 Q N 0.872 120.688 119.800 0.026 0.000 2.050 155 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 155 Q C 1.372 177.406 176.000 0.057 0.000 0.980 155 Q CA 2.002 57.819 55.803 0.024 0.000 0.840 155 Q CB 0.027 28.753 28.738 -0.020 0.000 0.898 155 Q HN 0.189 nan 8.270 nan 0.000 0.424 156 D N -0.403 120.031 120.400 0.055 0.000 2.104 156 D HA -0.182 4.458 4.640 0.001 0.000 0.194 156 D C 1.942 178.307 176.300 0.108 0.000 0.994 156 D CA 1.362 55.416 54.000 0.090 0.000 0.830 156 D CB -0.049 40.785 40.800 0.057 0.000 0.959 156 D HN 0.151 nan 8.370 nan 0.000 0.452 157 R N 0.126 120.651 120.500 0.042 0.000 2.081 157 R HA -0.106 4.235 4.340 0.001 0.000 0.235 157 R C 2.133 178.457 176.300 0.041 0.000 1.131 157 R CA 1.281 57.393 56.100 0.020 0.000 0.960 157 R CB -0.203 30.089 30.300 -0.013 0.000 0.856 157 R HN 0.162 nan 8.270 nan 0.000 0.436 158 A N 0.098 122.951 122.820 0.056 0.000 1.883 158 A HA -0.255 4.065 4.320 0.001 0.000 0.217 158 A C 2.012 179.652 177.584 0.093 0.000 1.186 158 A CA 1.611 53.683 52.037 0.059 0.000 0.624 158 A CB -0.910 18.126 19.000 0.060 0.000 0.822 158 A HN 0.621 nan 8.150 nan 0.000 0.444 159 Y N 0.359 120.674 120.300 0.026 0.000 2.133 159 Y HA -0.087 4.463 4.550 0.001 0.000 0.287 159 Y C 1.949 177.892 175.900 0.071 0.000 1.134 159 Y CA 1.871 60.004 58.100 0.056 0.000 1.133 159 Y CB -0.358 38.148 38.460 0.077 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.502 160 L N 0.092 121.337 121.223 0.038 0.000 2.131 160 L HA -0.170 4.171 4.340 0.001 0.000 0.210 160 L C 2.108 178.915 176.870 -0.104 0.000 1.092 160 L CA 1.666 56.476 54.840 -0.050 0.000 0.759 160 L CB -0.434 41.680 42.059 0.091 0.000 0.903 160 L HN 0.294 nan 8.230 nan 0.000 0.435 161 E N -0.543 119.616 120.200 -0.069 0.000 2.318 161 E HA -0.003 4.347 4.350 0.001 0.000 0.193 161 E C 1.818 178.367 176.600 -0.085 0.000 0.998 161 E CA 0.551 56.911 56.400 -0.066 0.000 0.859 161 E CB 0.165 29.842 29.700 -0.039 0.000 0.812 161 E HN 0.521 nan 8.360 nan 0.000 0.492 162 G N 1.034 109.770 108.800 -0.106 0.000 2.543 162 G HA2 -0.045 3.916 3.960 0.001 0.000 0.221 162 G HA3 -0.045 3.916 3.960 0.001 0.000 0.221 162 G C 1.119 175.921 174.900 -0.162 0.000 1.902 162 G CA -0.280 44.761 45.100 -0.098 0.000 0.838 162 G HN 0.080 nan 8.290 nan 0.000 0.650 163 L N 0.709 121.818 121.223 -0.190 0.000 2.131 163 L HA -0.009 4.332 4.340 0.001 0.000 0.210 163 L C 2.708 179.367 176.870 -0.352 0.000 1.092 163 L CA 1.605 56.333 54.840 -0.188 0.000 0.759 163 L CB -0.768 41.309 42.059 0.030 0.000 0.903 163 L HN 0.374 nan 8.230 nan 0.000 0.435 164 c N -1.322 116.835 118.600 -0.738 0.000 2.432 164 c HA -0.139 4.432 4.570 0.001 0.000 0.277 164 c C 2.895 176.853 174.090 -0.221 0.000 1.249 164 c CA 1.404 57.413 56.329 -0.534 0.000 1.725 164 c CB -0.915 41.256 42.510 -0.566 0.000 2.028 164 c HN 0.592 nan 8.230 nan 0.000 0.477 165 V N -0.630 119.165 119.914 -0.198 0.000 2.453 165 V HA -0.110 4.010 4.120 0.001 0.000 0.247 165 V C 2.206 178.212 176.094 -0.148 0.000 1.048 165 V CA 2.234 64.455 62.300 -0.131 0.000 1.049 165 V CB -1.117 30.647 31.823 -0.098 0.000 0.672 165 V HN 0.592 nan 8.190 nan 0.000 0.457 166 E N 1.862 121.968 120.200 -0.157 0.000 2.031 166 E HA -0.184 4.167 4.350 0.001 0.000 0.193 166 E C 2.514 178.975 176.600 -0.232 0.000 0.994 166 E CA 2.101 58.407 56.400 -0.156 0.000 0.800 166 E CB -0.294 29.334 29.700 -0.119 0.000 0.752 166 E HN 0.870 nan 8.360 nan 0.000 0.447 167 S N 1.203 116.739 115.700 -0.272 0.000 2.368 167 S HA -0.149 4.321 4.470 0.001 0.000 0.224 167 S C 2.110 176.204 174.600 -0.843 0.000 1.029 167 S CA 0.771 58.656 58.200 -0.526 0.000 0.988 167 S CB -0.390 62.623 63.200 -0.313 0.000 0.838 167 S HN 0.160 nan 8.310 nan 0.000 0.462 168 L N 2.015 122.988 121.223 -0.416 0.000 2.042 168 L HA 0.053 4.394 4.340 0.001 0.000 0.210 168 L C 2.530 179.230 176.870 -0.283 0.000 1.076 168 L CA 1.702 56.386 54.840 -0.259 0.000 0.749 168 L CB -0.733 41.273 42.059 -0.088 0.000 0.893 168 L HN 0.196 nan 8.230 nan 0.000 0.432 169 R N -1.039 119.309 120.500 -0.253 0.000 2.189 169 R HA -0.097 4.243 4.340 0.001 0.000 0.218 169 R C 2.378 178.535 176.300 -0.237 0.000 1.074 169 R CA 1.063 57.034 56.100 -0.216 0.000 0.991 169 R CB -0.293 29.914 30.300 -0.155 0.000 0.883 169 R HN 0.402 nan 8.270 nan 0.000 0.457 170 R N -0.014 120.300 120.500 -0.309 0.000 2.073 170 R HA -0.127 4.214 4.340 0.001 0.000 0.229 170 R C 1.461 177.640 176.300 -0.202 0.000 1.120 170 R CA 1.322 57.262 56.100 -0.266 0.000 0.967 170 R CB -0.093 30.020 30.300 -0.313 0.000 0.862 170 R HN 0.145 nan 8.270 nan 0.000 0.436 171 Y N 0.908 121.058 120.300 -0.250 0.000 2.181 171 Y HA -0.138 4.412 4.550 0.001 0.000 0.288 171 Y C 2.092 177.599 175.900 -0.656 0.000 1.146 171 Y CA 0.776 58.611 58.100 -0.441 0.000 1.164 171 Y CB -0.655 37.491 38.460 -0.523 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.459 120.544 121.223 -0.368 0.000 2.141 172 L HA -0.175 4.166 4.340 0.001 0.000 0.209 172 L C 2.416 179.096 176.870 -0.317 0.000 1.094 172 L CA 1.478 56.066 54.840 -0.420 0.000 0.763 172 L CB -0.317 41.485 42.059 -0.429 0.000 0.908 172 L HN 0.103 nan 8.230 nan 0.000 0.437 173 E N 0.335 120.397 120.200 -0.231 0.000 2.076 173 E HA -0.147 4.204 4.350 0.001 0.000 0.190 173 E C 1.932 178.455 176.600 -0.129 0.000 0.979 173 E CA 1.052 57.359 56.400 -0.155 0.000 0.807 173 E CB 0.025 29.656 29.700 -0.116 0.000 0.761 173 E HN 0.275 nan 8.360 nan 0.000 0.454 174 N N -0.315 118.314 118.700 -0.119 0.000 2.188 174 N HA -0.039 4.702 4.740 0.001 0.000 0.184 174 N C 0.983 176.453 175.510 -0.065 0.000 1.018 174 N CA 1.430 54.460 53.050 -0.033 0.000 0.858 174 N CB -0.199 38.340 38.487 0.087 0.000 0.989 174 N HN 0.216 nan 8.380 nan 0.000 0.426 175 G N 0.827 109.428 108.800 -0.333 0.000 4.098 175 G HA2 0.066 4.026 3.960 0.001 0.000 0.300 175 G HA3 0.066 4.026 3.960 0.001 0.000 0.300 175 G C 1.071 175.771 174.900 -0.332 0.000 1.187 175 G CA -0.367 44.459 45.100 -0.456 0.000 0.964 175 G HN 0.310 nan 8.290 nan 0.000 0.559 176 K N 0.040 120.320 120.400 -0.198 0.000 2.097 176 K HA -0.104 4.217 4.320 0.001 0.000 0.206 176 K C 1.666 178.219 176.600 -0.077 0.000 1.049 176 K CA 1.248 57.450 56.287 -0.141 0.000 0.933 176 K CB -0.025 32.416 32.500 -0.097 0.000 0.717 176 K HN 0.355 nan 8.250 nan 0.000 0.442 177 E N 1.188 121.360 120.200 -0.048 0.000 2.077 177 E HA -0.171 4.180 4.350 0.001 0.000 0.193 177 E C 1.782 178.377 176.600 -0.009 0.000 0.989 177 E CA 2.080 58.473 56.400 -0.012 0.000 0.800 177 E CB 0.059 29.763 29.700 0.007 0.000 0.746 177 E HN 0.636 nan 8.360 nan 0.000 0.452 178 T N -1.528 113.009 114.554 -0.028 0.000 2.983 178 T HA 0.064 4.415 4.350 0.001 0.000 0.250 178 T C 2.083 176.738 174.700 -0.075 0.000 1.037 178 T CA 0.239 62.315 62.100 -0.039 0.000 1.142 178 T CB -0.331 68.547 68.868 0.016 0.000 0.876 178 T HN 0.082 nan 8.240 nan 0.000 0.455 179 L N 0.342 121.505 121.223 -0.099 0.000 2.270 179 L HA 0.184 4.524 4.340 0.001 0.000 0.210 179 L C 2.875 179.809 176.870 0.105 0.000 1.104 179 L CA 0.905 55.727 54.840 -0.029 0.000 0.804 179 L CB -0.409 41.507 42.059 -0.238 0.000 0.937 179 L HN 0.262 nan 8.230 nan 0.000 0.450 180 Q N -0.677 119.143 119.800 0.034 0.000 2.378 180 Q HA 0.118 4.458 4.340 0.001 0.000 0.216 180 Q C 0.656 176.732 176.000 0.127 0.000 0.892 180 Q CA 0.049 55.906 55.803 0.090 0.000 0.931 180 Q CB 0.861 29.593 28.738 -0.010 0.000 1.086 180 Q HN 0.253 nan 8.270 nan 0.000 0.528 181 R N 0.608 121.175 120.500 0.111 0.000 2.445 181 R HA 0.530 4.870 4.340 0.001 0.000 0.308 181 R C -1.182 175.229 176.300 0.184 0.000 0.961 181 R CA -0.265 55.908 56.100 0.122 0.000 0.862 181 R CB 1.380 31.730 30.300 0.083 0.000 1.144 181 R HN 0.009 nan 8.270 nan 0.000 0.447 182 A N 3.363 126.305 122.820 0.203 0.000 2.388 182 A HA 0.172 4.493 4.320 0.001 0.000 0.257 182 A C -0.679 177.083 177.584 0.297 0.000 1.095 182 A CA -0.346 51.869 52.037 0.296 0.000 0.791 182 A CB 0.393 19.512 19.000 0.198 0.000 1.029 182 A HN 0.697 nan 8.150 nan 0.000 0.489 183 D N 3.737 124.372 120.400 0.391 0.000 2.313 183 D HA 0.337 4.978 4.640 0.001 0.000 0.239 183 D C -2.418 174.084 176.300 0.336 0.000 1.142 183 D CA -0.948 53.235 54.000 0.305 0.000 0.847 183 D CB 1.153 42.107 40.800 0.258 0.000 1.082 183 D HN 0.298 nan 8.370 nan 0.000 0.480 184 P HA 0.128 nan 4.420 nan 0.000 0.271 184 P C -2.535 174.823 177.300 0.097 0.000 1.216 184 P CA -1.226 61.982 63.100 0.179 0.000 0.776 184 P CB 0.024 31.809 31.700 0.141 0.000 0.881 185 P HA 0.188 nan 4.420 nan 0.000 0.271 185 P C -0.570 176.782 177.300 0.087 0.000 1.216 185 P CA -0.084 63.057 63.100 0.068 0.000 0.776 185 P CB 0.478 32.114 31.700 -0.107 0.000 0.881 186 K N 1.599 122.081 120.400 0.136 0.000 2.285 186 K HA 0.390 4.711 4.320 0.001 0.000 0.286 186 K C 0.249 176.934 176.600 0.142 0.000 1.072 186 K CA -0.040 56.329 56.287 0.136 0.000 0.913 186 K CB 0.107 32.697 32.500 0.150 0.000 1.067 186 K HN 0.451 nan 8.250 nan 0.000 0.479 187 T N 1.120 115.748 114.554 0.124 0.000 2.824 187 T HA 0.579 4.930 4.350 0.001 0.000 0.282 187 T C -0.667 174.131 174.700 0.163 0.000 0.993 187 T CA -0.979 61.169 62.100 0.082 0.000 0.967 187 T CB 0.906 69.791 68.868 0.029 0.000 0.960 187 T HN 0.722 nan 8.240 nan 0.000 0.441 188 H N -0.235 118.955 119.070 0.200 0.000 3.046 188 H HA 0.569 5.126 4.556 0.001 0.000 0.361 188 H C -1.928 173.606 175.328 0.343 0.000 1.235 188 H CA -1.028 55.144 56.048 0.207 0.000 1.146 188 H CB 1.129 30.980 29.762 0.149 0.000 1.859 188 H HN 0.498 nan 8.280 nan 0.000 0.548 189 V N 2.758 122.949 119.914 0.461 0.000 2.350 189 V HA 0.254 4.375 4.120 0.001 0.000 0.276 189 V C 0.751 177.218 176.094 0.621 0.000 1.028 189 V CA -0.374 62.239 62.300 0.522 0.000 0.860 189 V CB 1.027 33.161 31.823 0.519 0.000 0.990 189 V HN 0.961 nan 8.190 nan 0.000 0.453 190 T N 1.198 116.094 114.554 0.570 0.000 2.902 190 T HA 0.465 4.816 4.350 0.001 0.000 0.280 190 T C -0.396 174.256 174.700 -0.081 0.000 0.992 190 T CA -0.574 61.728 62.100 0.336 0.000 1.015 190 T CB 1.530 70.645 68.868 0.411 0.000 1.044 190 T HN 0.796 nan 8.240 nan 0.000 0.520 191 H N 0.813 119.474 119.070 -0.682 0.000 2.609 191 H HA 0.364 4.920 4.556 0.001 0.000 0.344 191 H C -1.662 173.099 175.328 -0.946 0.000 1.040 191 H CA -0.644 54.837 56.048 -0.944 0.000 1.216 191 H CB 1.042 29.811 29.762 -1.654 0.000 1.529 191 H HN 0.913 nan 8.280 nan 0.000 0.519 192 H N 5.041 123.664 119.070 -0.745 0.000 3.078 192 H HA 0.283 4.840 4.556 0.001 0.000 0.319 192 H C -2.654 172.354 175.328 -0.534 0.000 0.995 192 H CA -1.687 54.010 56.048 -0.584 0.000 1.417 192 H CB 1.679 31.259 29.762 -0.303 0.000 1.598 192 H HN 0.515 nan 8.280 nan 0.000 0.515 193 P HA 0.019 nan 4.420 nan 0.000 0.269 193 P C 0.192 177.411 177.300 -0.134 0.000 1.209 193 P CA -0.096 62.862 63.100 -0.236 0.000 0.776 193 P CB 1.256 32.858 31.700 -0.164 0.000 0.876 194 I N -0.461 120.050 120.570 -0.099 0.000 3.812 194 I HA 0.071 4.241 4.170 0.001 0.000 0.292 194 I C 1.205 177.297 176.117 -0.041 0.000 1.206 194 I CA 0.943 62.201 61.300 -0.069 0.000 1.370 194 I CB -0.499 37.459 38.000 -0.070 0.000 1.328 194 I HN 0.409 nan 8.210 nan 0.000 0.453 195 S N -0.646 115.038 115.700 -0.027 0.000 2.998 195 S HA 0.384 4.854 4.470 0.001 0.000 0.323 195 S C 0.379 174.975 174.600 -0.006 0.000 1.141 195 S CA -0.500 57.701 58.200 0.003 0.000 0.873 195 S CB 1.700 64.925 63.200 0.042 0.000 1.315 195 S HN 0.006 nan 8.310 nan 0.000 0.637 196 D N 0.441 120.845 120.400 0.006 0.000 2.149 196 D HA 0.015 4.656 4.640 0.001 0.000 0.201 196 D C 1.494 177.678 176.300 -0.194 0.000 0.972 196 D CA 1.694 55.630 54.000 -0.108 0.000 0.835 196 D CB -0.330 40.367 40.800 -0.170 0.000 0.966 196 D HN 0.647 nan 8.370 nan 0.000 0.476 197 H N -0.153 118.905 119.070 -0.019 0.000 2.516 197 H HA 0.274 4.830 4.556 0.001 0.000 0.284 197 H C 0.276 175.584 175.328 -0.033 0.000 0.999 197 H CA 0.337 56.374 56.048 -0.019 0.000 1.303 197 H CB 0.608 30.361 29.762 -0.015 0.000 1.452 197 H HN 0.020 nan 8.280 nan 0.000 0.530 198 E N 1.133 121.375 120.200 0.070 0.000 2.183 198 E HA 0.433 4.783 4.350 0.001 0.000 0.271 198 E C -0.912 175.652 176.600 -0.060 0.000 0.919 198 E CA -0.810 55.586 56.400 -0.008 0.000 0.781 198 E CB 2.723 32.413 29.700 -0.018 0.000 1.140 198 E HN 0.078 nan 8.360 nan 0.000 0.402 199 V N -0.527 119.323 119.914 -0.107 0.000 3.141 199 V HA 0.713 4.833 4.120 0.001 0.000 0.312 199 V C -0.447 175.521 176.094 -0.209 0.000 1.157 199 V CA -0.698 61.507 62.300 -0.159 0.000 1.041 199 V CB 2.112 33.846 31.823 -0.148 0.000 1.071 199 V HN 0.586 nan 8.190 nan 0.000 0.441 200 T N 2.838 117.254 114.554 -0.230 0.000 2.829 200 T HA 0.727 5.077 4.350 0.001 0.000 0.280 200 T C -0.611 173.942 174.700 -0.244 0.000 0.999 200 T CA -0.309 61.653 62.100 -0.230 0.000 0.983 200 T CB 1.295 70.073 68.868 -0.149 0.000 0.968 200 T HN 0.681 nan 8.240 nan 0.000 0.446 201 L N 2.878 123.915 121.223 -0.311 0.000 2.319 201 L HA 0.572 4.912 4.340 0.001 0.000 0.281 201 L C 0.220 177.088 176.870 -0.005 0.000 1.005 201 L CA -0.773 53.944 54.840 -0.204 0.000 0.828 201 L CB 1.598 43.458 42.059 -0.332 0.000 1.227 201 L HN 0.399 nan 8.230 nan 0.000 0.415 202 R N 2.600 123.197 120.500 0.161 0.000 2.265 202 R HA 0.361 4.702 4.340 0.001 0.000 0.328 202 R C -0.910 175.521 176.300 0.218 0.000 0.969 202 R CA -0.406 55.759 56.100 0.108 0.000 0.832 202 R CB 1.293 31.461 30.300 -0.221 0.000 1.139 202 R HN 0.677 nan 8.270 nan 0.000 0.457 203 c N 7.080 125.870 118.600 0.316 0.000 2.349 203 c HA 0.409 4.980 4.570 0.001 0.000 0.348 203 c C -0.682 173.401 174.090 -0.011 0.000 1.223 203 c CA -0.721 55.685 56.329 0.129 0.000 1.746 203 c CB -0.935 41.470 42.510 -0.176 0.000 2.360 203 c HN 0.840 nan 8.230 nan 0.000 0.533 204 W N 4.399 125.709 121.300 0.017 0.000 2.438 204 W HA 0.577 5.237 4.660 0.001 0.000 0.324 204 W C 0.094 176.581 176.519 -0.053 0.000 1.119 204 W CA -0.431 56.898 57.345 -0.027 0.000 1.221 204 W CB 1.145 30.424 29.460 -0.303 0.000 1.253 204 W HN 0.853 nan 8.180 nan 0.000 0.555 205 A N 4.588 127.596 122.820 0.314 0.000 2.357 205 A HA 0.822 5.142 4.320 0.001 0.000 0.295 205 A C -1.454 176.409 177.584 0.464 0.000 1.121 205 A CA -0.629 51.552 52.037 0.241 0.000 0.742 205 A CB 0.443 19.452 19.000 0.014 0.000 1.181 205 A HN 0.666 nan 8.150 nan 0.000 0.454 206 L N 1.547 122.995 121.223 0.375 0.000 2.386 206 L HA 0.728 5.068 4.340 0.001 0.000 0.271 206 L C 1.043 178.066 176.870 0.254 0.000 0.993 206 L CA -0.304 54.727 54.840 0.319 0.000 0.819 206 L CB 2.111 44.302 42.059 0.220 0.000 1.294 206 L HN 1.242 nan 8.230 nan 0.000 0.414 207 G N 2.223 111.095 108.800 0.122 0.000 2.225 207 G HA2 -0.284 3.676 3.960 0.001 0.000 0.264 207 G HA3 -0.284 3.676 3.960 0.001 0.000 0.264 207 G C -0.395 174.578 174.900 0.121 0.000 1.060 207 G CA 0.366 45.500 45.100 0.057 0.000 0.833 207 G HN 0.579 nan 8.290 nan 0.000 0.498 208 F N -1.271 118.749 119.950 0.116 0.000 2.458 208 F HA 0.870 5.398 4.527 0.001 0.000 0.330 208 F C -0.294 175.743 175.800 0.394 0.000 1.082 208 F CA -2.640 55.410 58.000 0.082 0.000 0.995 208 F CB 1.335 40.133 39.000 -0.338 0.000 1.170 208 F HN 0.162 nan 8.300 nan 0.000 0.478 209 Y N 3.760 124.382 120.300 0.537 0.000 2.479 209 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 209 Y C -2.821 173.394 175.900 0.526 0.000 1.055 209 Y CA -2.487 55.930 58.100 0.528 0.000 1.023 209 Y CB 2.475 41.130 38.460 0.325 0.000 1.287 209 Y HN 0.522 nan 8.280 nan 0.000 0.447 210 P HA 0.183 nan 4.420 nan 0.000 0.293 210 P C -0.076 177.235 177.300 0.018 0.000 1.298 210 P CA 0.429 63.187 63.100 -0.570 0.000 0.757 210 P CB 0.800 32.171 31.700 -0.549 0.000 1.262 211 A N -1.101 121.517 122.820 -0.336 0.000 1.969 211 A HA -0.124 4.196 4.320 0.001 0.000 0.218 211 A C 1.155 178.735 177.584 -0.006 0.000 1.169 211 A CA 1.123 52.869 52.037 -0.485 0.000 0.635 211 A CB -1.236 17.143 19.000 -1.035 0.000 0.810 211 A HN 0.589 nan 8.150 nan 0.000 0.445 212 E N -0.134 120.025 120.200 -0.070 0.000 2.558 212 E HA 0.337 4.687 4.350 0.001 0.000 0.255 212 E C -0.540 176.060 176.600 0.001 0.000 0.968 212 E CA 0.559 56.921 56.400 -0.063 0.000 0.939 212 E CB -0.088 29.540 29.700 -0.119 0.000 0.921 212 E HN 0.418 nan 8.360 nan 0.000 0.477 213 I N 2.969 123.507 120.570 -0.054 0.000 2.800 213 I HA 0.269 4.439 4.170 0.001 0.000 0.294 213 I C -1.465 174.582 176.117 -0.118 0.000 1.538 213 I CA -0.272 60.958 61.300 -0.117 0.000 1.010 213 I CB 2.109 39.867 38.000 -0.402 0.000 1.381 213 I HN 0.460 nan 8.210 nan 0.000 0.462 214 T N 7.196 121.684 114.554 -0.111 0.000 2.809 214 T HA 0.586 4.937 4.350 0.001 0.000 0.284 214 T C -0.824 173.816 174.700 -0.100 0.000 0.992 214 T CA -0.413 61.634 62.100 -0.088 0.000 0.957 214 T CB 1.084 69.917 68.868 -0.059 0.000 0.942 214 T HN 0.295 nan 8.240 nan 0.000 0.439 215 L N 4.185 125.348 121.223 -0.100 0.000 2.342 215 L HA 0.650 4.990 4.340 0.001 0.000 0.276 215 L C 0.123 176.943 176.870 -0.083 0.000 0.997 215 L CA -0.835 53.934 54.840 -0.118 0.000 0.838 215 L CB 1.460 43.443 42.059 -0.126 0.000 1.224 215 L HN 0.725 nan 8.230 nan 0.000 0.416 216 T N -2.376 112.123 114.554 -0.092 0.000 2.893 216 T HA 0.515 4.865 4.350 0.001 0.000 0.293 216 T C -1.034 173.643 174.700 -0.038 0.000 1.027 216 T CA -0.707 61.386 62.100 -0.012 0.000 0.988 216 T CB 1.347 70.227 68.868 0.020 0.000 1.043 216 T HN 0.309 nan 8.240 nan 0.000 0.461 217 W N 1.384 122.740 121.300 0.093 0.000 2.376 217 W HA 0.544 5.204 4.660 0.001 0.000 0.322 217 W C 0.475 177.075 176.519 0.135 0.000 1.160 217 W CA -0.421 57.007 57.345 0.139 0.000 1.218 217 W CB 1.189 30.741 29.460 0.154 0.000 1.205 217 W HN 0.593 nan 8.180 nan 0.000 0.559 218 Q N 2.350 122.414 119.800 0.439 0.000 2.375 218 Q HA 0.429 4.770 4.340 0.001 0.000 0.271 218 Q C -0.736 175.374 176.000 0.184 0.000 1.074 218 Q CA -1.252 54.700 55.803 0.248 0.000 0.808 218 Q CB 2.856 31.685 28.738 0.152 0.000 1.327 218 Q HN 0.363 nan 8.270 nan 0.000 0.441 219 R N 2.130 122.635 120.500 0.009 0.000 2.310 219 R HA 0.165 4.506 4.340 0.001 0.000 0.316 219 R C -1.058 175.146 176.300 -0.159 0.000 1.004 219 R CA -0.061 55.874 56.100 -0.275 0.000 0.900 219 R CB 0.254 30.340 30.300 -0.357 0.000 1.152 219 R HN 0.704 nan 8.270 nan 0.000 0.513 220 D N 3.162 123.482 120.400 -0.133 0.000 2.911 220 D HA -0.210 4.431 4.640 0.001 0.000 0.227 220 D C 0.805 177.086 176.300 -0.032 0.000 1.164 220 D CA 2.029 55.988 54.000 -0.068 0.000 0.782 220 D CB -0.896 39.857 40.800 -0.078 0.000 1.094 220 D HN 1.009 nan 8.370 nan 0.000 0.425 221 G N -1.751 107.039 108.800 -0.017 0.000 2.278 221 G HA2 -0.242 3.719 3.960 0.001 0.000 0.210 221 G HA3 -0.242 3.719 3.960 0.001 0.000 0.210 221 G C -0.116 174.775 174.900 -0.015 0.000 1.000 221 G CA -0.090 45.002 45.100 -0.014 0.000 0.635 221 G HN 0.321 nan 8.290 nan 0.000 0.495 222 E N 1.906 122.100 120.200 -0.011 0.000 2.283 222 E HA 0.405 4.755 4.350 0.001 0.000 0.278 222 E C -0.801 175.816 176.600 0.029 0.000 1.027 222 E CA -0.545 55.856 56.400 0.002 0.000 0.843 222 E CB 1.157 30.857 29.700 0.000 0.000 1.062 222 E HN 0.266 nan 8.360 nan 0.000 0.401 223 D N 2.185 122.603 120.400 0.030 0.000 2.389 223 D HA 0.034 4.675 4.640 0.001 0.000 0.247 223 D C 0.285 176.636 176.300 0.085 0.000 1.128 223 D CA 0.121 54.155 54.000 0.055 0.000 0.884 223 D CB 0.760 41.578 40.800 0.030 0.000 1.194 223 D HN 0.146 nan 8.370 nan 0.000 0.441 224 Q N 1.264 121.148 119.800 0.140 0.000 2.302 224 Q HA 0.072 4.412 4.340 0.001 0.000 0.332 224 Q C 1.107 177.190 176.000 0.137 0.000 0.913 224 Q CA -0.055 55.839 55.803 0.153 0.000 1.098 224 Q CB 0.168 29.043 28.738 0.229 0.000 1.236 224 Q HN 0.519 nan 8.270 nan 0.000 0.436 225 T N -3.043 111.569 114.554 0.097 0.000 2.962 225 T HA -0.177 4.173 4.350 0.001 0.000 0.270 225 T C 1.715 176.449 174.700 0.056 0.000 1.088 225 T CA 1.052 63.197 62.100 0.075 0.000 1.127 225 T CB 0.260 69.155 68.868 0.045 0.000 0.883 225 T HN 0.062 nan 8.240 nan 0.000 0.493 226 Q N 1.963 121.793 119.800 0.050 0.000 2.137 226 Q HA 0.023 4.364 4.340 0.001 0.000 0.198 226 Q C 0.184 176.203 176.000 0.031 0.000 0.960 226 Q CA 1.271 57.094 55.803 0.033 0.000 0.847 226 Q CB -0.146 28.608 28.738 0.028 0.000 0.915 226 Q HN 0.565 nan 8.270 nan 0.000 0.448 227 D N -0.079 120.345 120.400 0.040 0.000 3.163 227 D HA 0.238 4.878 4.640 0.001 0.000 0.284 227 D C -1.192 175.120 176.300 0.021 0.000 1.368 227 D CA 0.038 54.051 54.000 0.022 0.000 0.895 227 D CB 0.779 41.587 40.800 0.014 0.000 1.061 227 D HN -0.105 nan 8.370 nan 0.000 0.496 228 T N 0.123 114.703 114.554 0.044 0.000 3.011 228 T HA 0.176 4.526 4.350 0.001 0.000 0.303 228 T C -0.623 174.115 174.700 0.063 0.000 0.997 228 T CA -0.730 61.414 62.100 0.073 0.000 1.007 228 T CB 2.062 71.031 68.868 0.169 0.000 1.017 228 T HN 0.064 nan 8.240 nan 0.000 0.443 229 E N 2.965 123.209 120.200 0.073 0.000 2.166 229 E HA 0.316 4.667 4.350 0.001 0.000 0.279 229 E C -1.033 175.557 176.600 -0.017 0.000 1.095 229 E CA -0.538 55.888 56.400 0.044 0.000 0.888 229 E CB 0.411 30.168 29.700 0.095 0.000 1.041 229 E HN 0.311 nan 8.360 nan 0.000 0.414 230 L N 7.110 128.270 121.223 -0.105 0.000 2.318 230 L HA 0.229 4.569 4.340 0.001 0.000 0.277 230 L C -0.626 176.055 176.870 -0.315 0.000 1.008 230 L CA -0.790 53.933 54.840 -0.195 0.000 0.846 230 L CB 1.233 43.236 42.059 -0.093 0.000 1.220 230 L HN 0.363 nan 8.230 nan 0.000 0.423 231 V N 1.481 121.036 119.914 -0.598 0.000 2.924 231 V HA 0.320 4.440 4.120 0.001 0.000 0.305 231 V C 0.542 176.437 176.094 -0.332 0.000 1.073 231 V CA -0.760 61.210 62.300 -0.550 0.000 1.098 231 V CB 0.757 32.037 31.823 -0.905 0.000 1.000 231 V HN 0.866 nan 8.190 nan 0.000 0.484 232 E N 1.677 121.748 120.200 -0.215 0.000 2.413 232 E HA 0.095 4.446 4.350 0.001 0.000 0.263 232 E C -0.096 176.443 176.600 -0.102 0.000 1.015 232 E CA -0.282 56.039 56.400 -0.132 0.000 0.916 232 E CB 0.598 30.243 29.700 -0.091 0.000 0.947 232 E HN 0.899 nan 8.360 nan 0.000 0.440 233 T N 5.247 119.767 114.554 -0.058 0.000 2.902 233 T HA 0.072 4.422 4.350 0.001 0.000 0.301 233 T C 0.159 174.893 174.700 0.057 0.000 1.012 233 T CA 0.151 62.263 62.100 0.021 0.000 1.151 233 T CB 0.129 69.003 68.868 0.011 0.000 0.946 233 T HN 0.430 nan 8.240 nan 0.000 0.542 234 R N 3.095 123.685 120.500 0.149 0.000 2.740 234 R HA 0.594 4.935 4.340 0.001 0.000 0.282 234 R C -3.225 173.256 176.300 0.301 0.000 0.969 234 R CA -2.542 53.666 56.100 0.180 0.000 0.918 234 R CB 1.271 31.642 30.300 0.118 0.000 1.175 234 R HN 0.265 nan 8.270 nan 0.000 0.464 235 P HA 0.093 nan 4.420 nan 0.000 0.276 235 P C -0.095 177.170 177.300 -0.060 0.000 1.230 235 P CA -0.150 62.950 63.100 0.000 0.000 0.776 235 P CB 1.629 33.331 31.700 0.004 0.000 0.888 236 A N 3.141 125.856 122.820 -0.175 0.000 1.970 236 A HA 0.291 4.611 4.320 0.001 0.000 0.216 236 A C 1.664 179.200 177.584 -0.081 0.000 1.170 236 A CA 1.630 53.611 52.037 -0.093 0.000 0.645 236 A CB -1.158 17.774 19.000 -0.113 0.000 0.816 236 A HN 0.676 nan 8.150 nan 0.000 0.447 237 G N -0.283 108.442 108.800 -0.124 0.000 2.284 237 G HA2 -0.203 3.757 3.960 0.001 0.000 0.201 237 G HA3 -0.203 3.757 3.960 0.001 0.000 0.201 237 G C 0.179 175.023 174.900 -0.093 0.000 0.998 237 G CA 0.617 45.666 45.100 -0.086 0.000 0.651 237 G HN 0.772 nan 8.290 nan 0.000 0.489 238 D N -0.180 120.152 120.400 -0.114 0.000 2.559 238 D HA 0.405 5.045 4.640 0.001 0.000 0.234 238 D C 1.220 177.443 176.300 -0.128 0.000 1.226 238 D CA -0.310 53.630 54.000 -0.099 0.000 0.830 238 D CB -0.141 40.615 40.800 -0.072 0.000 1.028 238 D HN 0.538 nan 8.370 nan 0.000 0.492 239 R N -1.485 118.907 120.500 -0.180 0.000 3.728 239 R HA -0.149 4.192 4.340 0.001 0.000 0.478 239 R C 0.286 176.400 176.300 -0.311 0.000 0.932 239 R CA 1.427 57.406 56.100 -0.202 0.000 1.317 239 R CB -2.669 27.565 30.300 -0.110 0.000 1.987 239 R HN 0.550 nan 8.270 nan 0.000 0.509 240 T N -2.220 112.120 114.554 -0.357 0.000 2.893 240 T HA 0.758 5.109 4.350 0.001 0.000 0.279 240 T C 0.047 174.280 174.700 -0.779 0.000 0.991 240 T CA -0.647 61.233 62.100 -0.367 0.000 0.950 240 T CB 1.283 70.066 68.868 -0.143 0.000 1.223 240 T HN 0.084 nan 8.240 nan 0.000 0.585 241 F N -0.488 119.196 119.950 -0.443 0.000 2.620 241 F HA 0.582 5.110 4.527 0.001 0.000 0.320 241 F C 0.273 175.608 175.800 -0.775 0.000 1.069 241 F CA -1.077 56.523 58.000 -0.666 0.000 0.953 241 F CB 2.488 40.974 39.000 -0.856 0.000 1.322 241 F HN 0.526 nan 8.300 nan 0.000 0.479 242 Q N 1.374 121.138 119.800 -0.060 0.000 2.394 242 Q HA 0.625 4.966 4.340 0.001 0.000 0.273 242 Q C -1.322 174.927 176.000 0.416 0.000 1.089 242 Q CA -1.233 54.722 55.803 0.254 0.000 0.812 242 Q CB 3.594 32.502 28.738 0.283 0.000 1.353 242 Q HN 0.505 nan 8.270 nan 0.000 0.438 243 K N 1.812 122.519 120.400 0.512 0.000 2.562 243 K HA 0.470 4.791 4.320 0.001 0.000 0.267 243 K C -2.012 174.702 176.600 0.189 0.000 0.938 243 K CA -0.598 55.828 56.287 0.233 0.000 0.840 243 K CB 1.874 34.494 32.500 0.200 0.000 1.390 243 K HN 0.753 nan 8.250 nan 0.000 0.428 244 W N 1.031 122.286 121.300 -0.075 0.000 3.107 244 W HA 0.791 5.451 4.660 0.001 0.000 0.331 244 W C -1.925 174.500 176.519 -0.157 0.000 1.204 244 W CA -1.069 56.125 57.345 -0.252 0.000 1.184 244 W CB 1.323 30.339 29.460 -0.740 0.000 1.421 244 W HN 0.657 nan 8.180 nan 0.000 0.544 245 A N 1.834 124.841 122.820 0.312 0.000 2.330 245 A HA 0.825 5.146 4.320 0.001 0.000 0.313 245 A C -1.084 176.917 177.584 0.696 0.000 1.124 245 A CA -0.598 51.672 52.037 0.388 0.000 0.774 245 A CB 1.063 20.199 19.000 0.226 0.000 1.198 245 A HN 1.137 nan 8.150 nan 0.000 0.465 246 A N 1.677 124.837 122.820 0.567 0.000 2.342 246 A HA 0.767 5.088 4.320 0.001 0.000 0.323 246 A C -0.925 176.642 177.584 -0.028 0.000 1.125 246 A CA -0.639 51.563 52.037 0.274 0.000 0.785 246 A CB 1.441 20.561 19.000 0.201 0.000 1.221 246 A HN 1.799 nan 8.150 nan 0.000 0.463 247 V N 3.454 123.100 119.914 -0.447 0.000 2.709 247 V HA 0.525 4.645 4.120 0.001 0.000 0.308 247 V C -0.826 174.967 176.094 -0.501 0.000 1.062 247 V CA -0.476 61.487 62.300 -0.562 0.000 0.901 247 V CB 2.093 33.338 31.823 -0.963 0.000 1.003 247 V HN 0.743 nan 8.190 nan 0.000 0.425 248 V N 7.397 127.114 119.914 -0.329 0.000 2.432 248 V HA 0.511 4.631 4.120 0.001 0.000 0.271 248 V C 0.036 175.938 176.094 -0.321 0.000 1.046 248 V CA -0.020 62.115 62.300 -0.275 0.000 0.945 248 V CB 1.254 32.981 31.823 -0.161 0.000 0.992 248 V HN 0.830 nan 8.190 nan 0.000 0.471 249 V N 3.906 123.603 119.914 -0.362 0.000 2.914 249 V HA 0.762 4.883 4.120 0.001 0.000 0.314 249 V C -2.867 173.116 176.094 -0.185 0.000 1.084 249 V CA -2.964 59.105 62.300 -0.385 0.000 0.963 249 V CB 2.115 33.472 31.823 -0.775 0.000 1.025 249 V HN 0.616 nan 8.190 nan 0.000 0.432 250 P HA 0.286 nan 4.420 nan 0.000 0.271 250 P C -0.138 177.163 177.300 0.002 0.000 1.218 250 P CA 0.195 63.294 63.100 -0.001 0.000 0.780 250 P CB 0.551 32.282 31.700 0.052 0.000 0.901 251 S N 1.480 117.186 115.700 0.011 0.000 2.549 251 S HA 0.362 4.833 4.470 0.001 0.000 0.283 251 S C 1.470 176.088 174.600 0.031 0.000 1.320 251 S CA 0.992 59.196 58.200 0.006 0.000 1.058 251 S CB -0.419 62.773 63.200 -0.013 0.000 0.882 251 S HN 0.911 nan 8.310 nan 0.000 0.498 252 G N 2.365 111.190 108.800 0.042 0.000 2.143 252 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 252 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 252 G C 0.091 175.046 174.900 0.092 0.000 0.981 252 G CA 0.302 45.440 45.100 0.063 0.000 0.665 252 G HN 0.710 nan 8.290 nan 0.000 0.528 253 E N -0.898 119.372 120.200 0.116 0.000 2.810 253 E HA 0.201 4.552 4.350 0.001 0.000 0.214 253 E C 1.203 177.973 176.600 0.283 0.000 0.980 253 E CA -0.057 56.451 56.400 0.180 0.000 1.159 253 E CB 0.379 30.195 29.700 0.195 0.000 1.047 253 E HN 0.449 nan 8.360 nan 0.000 0.484 254 E N 0.791 121.122 120.200 0.219 0.000 2.274 254 E HA -0.125 4.226 4.350 0.001 0.000 0.194 254 E C 1.725 178.552 176.600 0.379 0.000 0.996 254 E CA 0.753 57.310 56.400 0.262 0.000 0.840 254 E CB 0.176 29.982 29.700 0.177 0.000 0.772 254 E HN 0.153 nan 8.360 nan 0.000 0.491 255 Q N 0.079 120.057 119.800 0.297 0.000 2.224 255 Q HA -0.068 4.272 4.340 0.001 0.000 0.203 255 Q C 1.164 177.288 176.000 0.207 0.000 0.970 255 Q CA 0.925 56.865 55.803 0.229 0.000 0.865 255 Q CB -0.042 28.784 28.738 0.146 0.000 0.922 255 Q HN 0.198 nan 8.270 nan 0.000 0.445 256 R N -0.413 120.214 120.500 0.211 0.000 2.480 256 R HA 0.156 4.497 4.340 0.001 0.000 0.277 256 R C -0.625 175.652 176.300 -0.038 0.000 1.008 256 R CA -0.059 56.084 56.100 0.071 0.000 1.090 256 R CB 0.308 30.602 30.300 -0.011 0.000 1.234 256 R HN 0.070 nan 8.270 nan 0.000 0.549 257 Y N -0.525 119.893 120.300 0.198 0.000 2.361 257 Y HA 0.281 4.831 4.550 0.001 0.000 0.337 257 Y C 0.335 176.480 175.900 0.408 0.000 0.965 257 Y CA -0.952 57.327 58.100 0.298 0.000 1.091 257 Y CB 2.073 40.686 38.460 0.255 0.000 1.182 257 Y HN -0.069 nan 8.280 nan 0.000 0.450 258 T N -0.880 113.973 114.554 0.498 0.000 2.908 258 T HA 0.545 4.895 4.350 0.001 0.000 0.290 258 T C -1.053 173.713 174.700 0.110 0.000 1.034 258 T CA -0.828 61.444 62.100 0.286 0.000 1.010 258 T CB 1.535 70.518 68.868 0.192 0.000 1.068 258 T HN 0.725 nan 8.240 nan 0.000 0.481 259 c N 3.463 121.918 118.600 -0.241 0.000 2.322 259 c HA 0.499 5.070 4.570 0.001 0.000 0.324 259 c C -0.294 173.620 174.090 -0.293 0.000 1.249 259 c CA -0.516 55.474 56.329 -0.564 0.000 1.453 259 c CB -0.933 40.946 42.510 -1.051 0.000 2.145 259 c HN 1.017 nan 8.230 nan 0.000 0.466 260 H N 4.008 122.941 119.070 -0.229 0.000 2.517 260 H HA 0.449 5.006 4.556 0.001 0.000 0.317 260 H C -0.606 174.633 175.328 -0.149 0.000 1.080 260 H CA 0.051 56.016 56.048 -0.139 0.000 1.301 260 H CB 1.772 31.484 29.762 -0.083 0.000 1.425 260 H HN 0.506 nan 8.280 nan 0.000 0.471 261 V N 5.243 125.113 119.914 -0.073 0.000 2.378 261 V HA 0.164 4.285 4.120 0.001 0.000 0.288 261 V C -0.243 175.830 176.094 -0.035 0.000 1.016 261 V CA -0.724 61.524 62.300 -0.086 0.000 0.840 261 V CB 1.649 33.398 31.823 -0.122 0.000 0.994 261 V HN 0.732 nan 8.190 nan 0.000 0.431 262 Q N 3.745 123.526 119.800 -0.033 0.000 2.348 262 Q HA 0.640 4.981 4.340 0.001 0.000 0.265 262 Q C -1.117 174.892 176.000 0.014 0.000 0.998 262 Q CA -0.536 55.263 55.803 -0.007 0.000 0.831 262 Q CB 2.310 31.039 28.738 -0.015 0.000 1.251 262 Q HN 0.838 nan 8.270 nan 0.000 0.456 263 H N 0.075 119.094 119.070 -0.086 0.000 3.046 263 H HA 0.086 4.642 4.556 0.001 0.000 0.361 263 H C 0.143 175.454 175.328 -0.030 0.000 1.235 263 H CA -0.418 55.580 56.048 -0.084 0.000 1.146 263 H CB 1.774 31.470 29.762 -0.110 0.000 1.859 263 H HN 0.679 nan 8.280 nan 0.000 0.548 264 E N 2.081 121.919 120.200 -0.603 0.000 2.085 264 E HA -0.133 4.217 4.350 0.001 0.000 0.194 264 E C 1.686 178.232 176.600 -0.091 0.000 0.994 264 E CA 1.569 57.777 56.400 -0.321 0.000 0.801 264 E CB -0.329 29.156 29.700 -0.360 0.000 0.743 264 E HN 0.838 nan 8.360 nan 0.000 0.453 265 G N 0.830 109.673 108.800 0.072 0.000 2.422 265 G HA2 -0.100 3.860 3.960 0.001 0.000 0.218 265 G HA3 -0.100 3.860 3.960 0.001 0.000 0.218 265 G C 0.709 175.715 174.900 0.177 0.000 1.140 265 G CA 0.097 45.341 45.100 0.241 0.000 0.775 265 G HN 0.111 nan 8.290 nan 0.000 0.545 266 L N 1.108 122.437 121.223 0.177 0.000 2.319 266 L HA 0.210 4.551 4.340 0.001 0.000 0.280 266 L C -1.132 175.773 176.870 0.058 0.000 1.099 266 L CA -1.581 53.320 54.840 0.101 0.000 0.828 266 L CB 1.643 43.753 42.059 0.086 0.000 1.150 266 L HN -0.020 nan 8.230 nan 0.000 0.442 267 P HA -0.117 nan 4.420 nan 0.000 0.216 267 P C -0.688 176.625 177.300 0.022 0.000 1.150 267 P CA 1.284 64.402 63.100 0.029 0.000 0.837 267 P CB 0.168 31.884 31.700 0.027 0.000 0.786 268 K N -2.373 118.041 120.400 0.022 0.000 2.527 268 K HA 0.511 4.832 4.320 0.001 0.000 0.260 268 K C -3.210 173.401 176.600 0.018 0.000 0.937 268 K CA -2.487 53.811 56.287 0.019 0.000 0.826 268 K CB 0.850 33.360 32.500 0.017 0.000 1.359 268 K HN -0.361 nan 8.250 nan 0.000 0.434 269 P HA -0.042 nan 4.420 nan 0.000 0.256 269 P C -0.542 176.737 177.300 -0.034 0.000 1.173 269 P CA 0.137 63.258 63.100 0.035 0.000 0.768 269 P CB 0.307 32.081 31.700 0.123 0.000 0.758 270 L N 3.332 124.509 121.223 -0.076 0.000 2.439 270 L HA 0.225 4.565 4.340 0.001 0.000 0.269 270 L C 0.581 177.268 176.870 -0.305 0.000 1.179 270 L CA 0.462 55.221 54.840 -0.136 0.000 0.828 270 L CB 0.539 42.546 42.059 -0.087 0.000 1.106 270 L HN 0.349 nan 8.230 nan 0.000 0.467 271 T N 4.047 118.419 114.554 -0.304 0.000 2.841 271 T HA 0.667 5.017 4.350 0.001 0.000 0.285 271 T C -0.646 173.944 174.700 -0.183 0.000 0.991 271 T CA -0.526 61.338 62.100 -0.394 0.000 0.966 271 T CB 1.559 70.173 68.868 -0.422 0.000 0.962 271 T HN 0.158 nan 8.240 nan 0.000 0.438 272 L N 2.923 124.054 121.223 -0.153 0.000 2.408 272 L HA 0.679 5.020 4.340 0.001 0.000 0.268 272 L C 0.198 177.087 176.870 0.032 0.000 0.986 272 L CA -0.775 54.037 54.840 -0.048 0.000 0.820 272 L CB 2.116 44.155 42.059 -0.034 0.000 1.303 272 L HN 0.475 nan 8.230 nan 0.000 0.411 273 R N 0.384 120.954 120.500 0.117 0.000 2.960 273 R HA 0.399 4.740 4.340 0.001 0.000 0.249 273 R C -1.264 175.225 176.300 0.314 0.000 1.192 273 R CA -0.848 55.404 56.100 0.253 0.000 1.035 273 R CB 1.634 32.059 30.300 0.209 0.000 1.234 273 R HN 0.682 nan 8.270 nan 0.000 0.493 274 W N 2.816 124.238 121.300 0.204 0.000 2.356 274 W HA 0.080 4.740 4.660 0.001 0.000 0.311 274 W C -0.950 175.616 176.519 0.078 0.000 1.328 274 W CA -0.018 57.413 57.345 0.144 0.000 1.251 274 W CB 0.833 30.366 29.460 0.121 0.000 1.280 274 W HN 0.417 nan 8.180 nan 0.000 0.524 275 E N 8.113 127.838 120.200 -0.792 0.000 2.152 275 E HA 0.181 4.532 4.350 0.001 0.000 0.285 275 E C -1.780 173.943 176.600 -1.462 0.000 1.043 275 E CA -1.456 54.436 56.400 -0.847 0.000 0.839 275 E CB 1.061 30.460 29.700 -0.501 0.000 1.069 275 E HN 0.319 nan 8.360 nan 0.000 0.399 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.779 63.100 -0.536 0.000 0.800 276 P CB 0.000 31.580 31.700 -0.201 0.000 0.726