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 2zxd_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA V 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.182 176.300 -0.196 0.000 0.893 7 R CA 0.000 56.012 56.100 -0.147 0.000 0.921 7 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 8 Y N 1.630 121.935 120.300 0.007 0.000 2.336 8 Y HA 0.305 4.857 4.550 0.003 0.000 0.331 8 Y C 1.049 176.937 175.900 -0.021 0.000 1.211 8 Y CA 0.345 58.447 58.100 0.003 0.000 1.346 8 Y CB 0.892 39.388 38.460 0.059 0.000 1.271 8 Y HN 0.128 nan 8.280 nan 0.000 0.538 9 K N 3.593 124.050 120.400 0.095 0.000 2.221 9 K HA 0.330 4.652 4.320 0.003 0.000 0.243 9 K C -2.528 174.006 176.600 -0.110 0.000 0.968 9 K CA -2.059 54.220 56.287 -0.014 0.000 0.846 9 K CB 1.289 33.761 32.500 -0.047 0.000 1.141 9 K HN 0.303 nan 8.250 nan 0.000 0.434 10 P HA 0.020 nan 4.420 nan 0.000 0.226 10 P C -1.643 175.270 177.300 -0.646 0.000 1.783 10 P CA 0.074 62.864 63.100 -0.517 0.000 0.980 10 P CB -0.691 30.571 31.700 -0.731 0.000 1.967 11 D N -2.167 117.924 120.400 -0.515 0.000 2.736 11 D HA 0.169 4.811 4.640 0.003 0.000 0.223 11 D C 0.361 176.419 176.300 -0.402 0.000 1.231 11 D CA -0.906 52.756 54.000 -0.563 0.000 0.818 11 D CB 0.139 40.753 40.800 -0.311 0.000 1.587 11 D HN -0.079 nan 8.370 nan 0.000 0.463 12 W N 0.463 121.704 121.300 -0.099 0.000 2.350 12 W HA -0.062 4.600 4.660 0.002 0.000 0.289 12 W C 2.089 178.575 176.519 -0.056 0.000 1.215 12 W CA 0.832 58.135 57.345 -0.070 0.000 1.236 12 W CB -0.046 29.393 29.460 -0.036 0.000 1.130 12 W HN 0.658 nan 8.180 nan 0.000 0.541 13 E N 0.367 120.648 120.200 0.136 0.000 2.072 13 E HA -0.232 4.120 4.350 0.003 0.000 0.191 13 E C 2.334 178.961 176.600 0.045 0.000 0.985 13 E CA 1.687 58.135 56.400 0.079 0.000 0.801 13 E CB -0.294 29.432 29.700 0.044 0.000 0.750 13 E HN 0.092 nan 8.360 nan 0.000 0.452 14 S N -0.306 115.403 115.700 0.016 0.000 2.395 14 S HA -0.020 4.451 4.470 0.003 0.000 0.225 14 S C 1.957 176.610 174.600 0.088 0.000 1.027 14 S CA 0.503 58.722 58.200 0.031 0.000 0.965 14 S CB -0.201 62.998 63.200 -0.001 0.000 0.812 14 S HN 0.338 nan 8.310 nan 0.000 0.482 15 L N 1.324 122.554 121.223 0.011 0.000 2.191 15 L HA -0.003 4.338 4.340 0.003 0.000 0.212 15 L C 2.665 179.434 176.870 -0.168 0.000 1.103 15 L CA 1.209 55.975 54.840 -0.123 0.000 0.769 15 L CB -0.414 41.483 42.059 -0.269 0.000 0.908 15 L HN 0.314 nan 8.230 nan 0.000 0.438 16 R N 0.944 121.453 120.500 0.016 0.000 2.193 16 R HA -0.178 4.164 4.340 0.003 0.000 0.229 16 R C 1.775 178.117 176.300 0.071 0.000 1.110 16 R CA 1.295 57.447 56.100 0.086 0.000 0.988 16 R CB -0.315 30.021 30.300 0.060 0.000 0.871 16 R HN 0.385 nan 8.270 nan 0.000 0.458 17 E N -0.406 119.853 120.200 0.100 0.000 2.268 17 E HA -0.159 4.193 4.350 0.003 0.000 0.195 17 E C -0.031 176.660 176.600 0.153 0.000 0.995 17 E CA 0.502 56.974 56.400 0.120 0.000 0.836 17 E CB -0.186 29.595 29.700 0.135 0.000 0.763 17 E HN 0.418 nan 8.360 nan 0.000 0.491 18 H N 1.455 120.531 119.070 0.010 0.000 2.723 18 H HA 0.081 4.639 4.556 0.003 0.000 0.294 18 H C -0.345 174.876 175.328 -0.179 0.000 1.079 18 H CA 0.251 56.142 56.048 -0.261 0.000 1.411 18 H CB 0.464 29.557 29.762 -1.115 0.000 1.439 18 H HN -0.010 nan 8.280 nan 0.000 0.474 19 T N 1.053 115.285 114.554 -0.537 0.000 2.948 19 T HA 0.215 4.566 4.350 0.003 0.000 0.285 19 T C 0.289 174.729 174.700 -0.433 0.000 1.019 19 T CA -0.948 60.956 62.100 -0.327 0.000 1.013 19 T CB 1.602 70.358 68.868 -0.186 0.000 1.117 19 T HN 0.356 nan 8.240 nan 0.000 0.533 20 V N 3.225 123.030 119.914 -0.181 0.000 2.584 20 V HA 0.203 4.325 4.120 0.003 0.000 0.303 20 V C -2.094 173.874 176.094 -0.211 0.000 1.035 20 V CA -1.161 61.056 62.300 -0.138 0.000 1.172 20 V CB -0.173 31.654 31.823 0.008 0.000 0.896 20 V HN 0.841 nan 8.190 nan 0.000 0.486 21 P HA 0.125 nan 4.420 nan 0.000 0.269 21 P C 0.386 177.542 177.300 -0.239 0.000 1.209 21 P CA -0.158 62.803 63.100 -0.232 0.000 0.776 21 P CB 0.475 32.050 31.700 -0.209 0.000 0.876 22 K N 3.173 123.527 120.400 -0.077 0.000 2.097 22 K HA -0.131 4.191 4.320 0.003 0.000 0.206 22 K C 1.692 178.304 176.600 0.019 0.000 1.049 22 K CA 1.430 57.710 56.287 -0.013 0.000 0.933 22 K CB -0.341 32.189 32.500 0.049 0.000 0.717 22 K HN 0.671 nan 8.250 nan 0.000 0.442 23 W N 0.161 121.505 121.300 0.074 0.000 2.363 23 W HA -0.218 4.443 4.660 0.002 0.000 0.296 23 W C 1.478 178.038 176.519 0.068 0.000 1.212 23 W CA 0.243 57.631 57.345 0.071 0.000 1.260 23 W CB -0.968 28.539 29.460 0.078 0.000 1.131 23 W HN 0.036 nan 8.180 nan 0.000 0.530 24 F N 2.842 122.058 119.950 -1.223 0.000 2.163 24 F HA -0.124 4.404 4.527 0.003 0.000 0.297 24 F C 2.246 177.733 175.800 -0.522 0.000 1.094 24 F CA 2.379 59.600 58.000 -1.297 0.000 1.290 24 F CB -0.787 37.223 39.000 -1.650 0.000 1.017 24 F HN -0.153 nan 8.300 nan 0.000 0.483 25 D N 0.020 120.283 120.400 -0.228 0.000 2.149 25 D HA -0.201 4.440 4.640 0.003 0.000 0.198 25 D C 1.898 178.128 176.300 -0.117 0.000 0.990 25 D CA 1.589 55.509 54.000 -0.134 0.000 0.839 25 D CB -0.044 40.736 40.800 -0.033 0.000 0.948 25 D HN 0.302 nan 8.370 nan 0.000 0.460 26 K N -0.535 119.839 120.400 -0.042 0.000 2.314 26 K HA 0.235 4.557 4.320 0.003 0.000 0.198 26 K C 2.022 178.692 176.600 0.116 0.000 1.045 26 K CA 0.508 56.829 56.287 0.057 0.000 0.988 26 K CB 0.270 32.837 32.500 0.111 0.000 0.783 26 K HN 0.077 nan 8.250 nan 0.000 0.484 27 A N 1.921 124.789 122.820 0.081 0.000 1.940 27 A HA -0.235 4.086 4.320 0.003 0.000 0.219 27 A C 0.930 178.675 177.584 0.269 0.000 1.176 27 A CA 1.698 53.865 52.037 0.217 0.000 0.631 27 A CB -0.109 19.058 19.000 0.280 0.000 0.814 27 A HN 0.175 nan 8.150 nan 0.000 0.446 28 K N -3.676 116.761 120.400 0.062 0.000 3.518 28 K HA -0.249 4.072 4.320 0.003 0.000 0.287 28 K C 0.080 176.781 176.600 0.170 0.000 0.935 28 K CA 2.147 58.464 56.287 0.050 0.000 1.201 28 K CB -1.928 30.617 32.500 0.074 0.000 1.453 28 K HN 0.787 nan 8.250 nan 0.000 0.443 29 F N -0.445 119.545 119.950 0.066 0.000 2.588 29 F HA 0.535 5.064 4.527 0.003 0.000 0.318 29 F C 0.024 175.667 175.800 -0.262 0.000 1.155 29 F CA -0.195 57.776 58.000 -0.049 0.000 0.967 29 F CB 2.065 41.083 39.000 0.031 0.000 1.236 29 F HN 0.040 nan 8.300 nan 0.000 0.455 30 G N 5.736 113.944 108.800 -0.987 0.000 2.605 30 G HA2 0.638 4.600 3.960 0.003 0.000 0.296 30 G HA3 0.638 4.600 3.960 0.003 0.000 0.296 30 G C -1.962 172.284 174.900 -1.090 0.000 1.304 30 G CA -0.812 43.314 45.100 -1.623 0.000 0.941 30 G HN 0.480 nan 8.290 nan 0.000 0.475 31 I N 0.973 121.015 120.570 -0.881 0.000 2.378 31 I HA 0.391 4.562 4.170 0.003 0.000 0.291 31 I C -0.956 174.929 176.117 -0.387 0.000 0.992 31 I CA -0.739 60.186 61.300 -0.625 0.000 1.154 31 I CB 1.469 38.934 38.000 -0.892 0.000 1.315 31 I HN 0.213 nan 8.210 nan 0.000 0.448 32 F N 6.896 126.651 119.950 -0.326 0.000 2.379 32 F HA 0.556 5.084 4.527 0.003 0.000 0.332 32 F C 0.202 175.897 175.800 -0.175 0.000 1.096 32 F CA -1.346 56.524 58.000 -0.216 0.000 1.105 32 F CB 1.139 40.080 39.000 -0.098 0.000 1.189 32 F HN 0.178 nan 8.300 nan 0.000 0.515 33 I N 4.751 125.405 120.570 0.139 0.000 2.476 33 I HA 0.142 4.314 4.170 0.003 0.000 0.281 33 I C -1.284 174.848 176.117 0.026 0.000 1.040 33 I CA -0.690 60.637 61.300 0.045 0.000 1.094 33 I CB 1.345 39.392 38.000 0.077 0.000 1.219 33 I HN 0.400 nan 8.210 nan 0.000 0.450 34 H N 4.974 123.984 119.070 -0.100 0.000 2.705 34 H HA 0.358 4.916 4.556 0.003 0.000 0.291 34 H C -1.270 174.208 175.328 0.249 0.000 1.085 34 H CA -0.062 55.950 56.048 -0.061 0.000 1.357 34 H CB 0.710 30.343 29.762 -0.215 0.000 1.419 34 H HN 0.526 nan 8.280 nan 0.000 0.462 35 W N 3.268 124.616 121.300 0.079 0.000 3.129 35 W HA 0.590 5.253 4.660 0.006 0.000 0.333 35 W C -0.512 175.765 176.519 -0.404 0.000 1.141 35 W CA -0.592 56.717 57.345 -0.059 0.000 1.224 35 W CB 1.696 31.237 29.460 0.135 0.000 1.393 35 W HN 0.748 nan 8.180 nan 0.000 0.499 36 G N 3.356 111.411 108.800 -1.242 0.000 2.428 36 G HA2 0.173 4.135 3.960 0.003 0.000 0.305 36 G HA3 0.173 4.135 3.960 0.003 0.000 0.305 36 G C 0.260 173.867 174.900 -2.155 0.000 1.260 36 G CA -0.145 43.955 45.100 -1.667 0.000 0.853 36 G HN 1.010 nan 8.290 nan 0.000 0.480 37 I N -1.096 118.462 120.570 -1.686 0.000 2.676 37 I HA -0.001 4.171 4.170 0.003 0.000 0.259 37 I C 2.237 177.809 176.117 -0.910 0.000 1.194 37 I CA 1.563 62.071 61.300 -1.319 0.000 1.473 37 I CB -0.490 36.912 38.000 -0.996 0.000 1.096 37 I HN 0.545 nan 8.210 nan 0.000 0.443 38 Y N 1.108 121.147 120.300 -0.435 0.000 2.497 38 Y HA 0.086 4.637 4.550 0.002 0.000 0.292 38 Y C 2.340 178.039 175.900 -0.335 0.000 1.137 38 Y CA 0.629 58.557 58.100 -0.287 0.000 1.285 38 Y CB -1.462 37.026 38.460 0.046 0.000 0.991 38 Y HN 0.062 nan 8.280 nan 0.000 0.556 39 S N 0.140 115.550 115.700 -0.483 0.000 2.453 39 S HA -0.100 4.371 4.470 0.003 0.000 0.231 39 S C 2.052 176.612 174.600 -0.067 0.000 1.005 39 S CA 0.977 59.119 58.200 -0.097 0.000 0.949 39 S CB -0.487 62.674 63.200 -0.064 0.000 0.774 39 S HN 0.383 nan 8.310 nan 0.000 0.510 40 V N 3.164 122.879 119.914 -0.331 0.000 2.237 40 V HA -0.107 4.015 4.120 0.003 0.000 0.245 40 V C -0.281 175.668 176.094 -0.241 0.000 1.046 40 V CA 1.683 63.843 62.300 -0.233 0.000 1.007 40 V CB -1.671 29.967 31.823 -0.310 0.000 0.638 40 V HN 0.377 nan 8.190 nan 0.000 0.445 41 P HA -0.029 nan 4.420 nan 0.000 0.219 41 P C 1.163 178.472 177.300 0.015 0.000 1.150 41 P CA 1.594 64.510 63.100 -0.307 0.000 0.814 41 P CB -0.290 30.882 31.700 -0.881 0.000 0.787 42 G N 0.344 109.115 108.800 -0.047 0.000 2.369 42 G HA2 -0.206 3.755 3.960 0.003 0.000 0.286 42 G HA3 -0.206 3.755 3.960 0.003 0.000 0.286 42 G C -0.752 174.136 174.900 -0.020 0.000 0.938 42 G CA 0.234 45.340 45.100 0.011 0.000 1.271 42 G HN 0.450 nan 8.290 nan 0.000 0.488 43 W N 0.470 121.711 121.300 -0.099 0.000 3.274 43 W HA 0.667 5.329 4.660 0.003 0.000 0.327 43 W C -0.416 176.067 176.519 -0.060 0.000 1.172 43 W CA -0.082 57.164 57.345 -0.164 0.000 1.217 43 W CB 1.542 30.814 29.460 -0.313 0.000 1.376 43 W HN 0.917 nan 8.180 nan 0.000 0.507 44 A N 2.093 124.489 122.820 -0.707 0.000 2.612 44 A HA 0.652 4.974 4.320 0.003 0.000 0.293 44 A C -0.578 176.316 177.584 -1.151 0.000 1.075 44 A CA -0.597 51.026 52.037 -0.690 0.000 0.680 44 A CB 1.117 19.944 19.000 -0.289 0.000 1.279 44 A HN 0.689 nan 8.150 nan 0.000 0.411 45 T N 0.486 114.525 114.554 -0.860 0.000 2.737 45 T HA 0.539 4.891 4.350 0.003 0.000 0.296 45 T C -2.530 171.866 174.700 -0.507 0.000 0.922 45 T CA -1.588 60.116 62.100 -0.660 0.000 1.079 45 T CB 0.485 69.122 68.868 -0.384 0.000 0.892 45 T HN 0.280 nan 8.240 nan 0.000 0.514 46 P HA 0.167 nan 4.420 nan 0.000 0.235 46 P C 0.925 178.058 177.300 -0.278 0.000 1.765 46 P CA -0.228 62.601 63.100 -0.451 0.000 1.034 46 P CB -0.402 30.844 31.700 -0.757 0.000 1.984 47 T N -0.775 113.609 114.554 -0.283 0.000 2.708 47 T HA 0.126 4.478 4.350 0.003 0.000 0.266 47 T C 1.115 175.742 174.700 -0.121 0.000 1.037 47 T CA 1.476 63.450 62.100 -0.210 0.000 1.146 47 T CB -0.329 68.361 68.868 -0.296 0.000 0.865 47 T HN 0.502 nan 8.240 nan 0.000 0.435 48 G N -0.248 108.487 108.800 -0.108 0.000 2.327 48 G HA2 0.392 4.353 3.960 0.003 0.000 0.291 48 G HA3 0.392 4.353 3.960 0.003 0.000 0.291 48 G C -1.994 172.942 174.900 0.060 0.000 1.290 48 G CA -0.990 44.101 45.100 -0.015 0.000 0.857 48 G HN 0.145 nan 8.290 nan 0.000 0.520 49 E N -0.755 119.488 120.200 0.073 0.000 2.343 49 E HA 0.474 4.825 4.350 0.003 0.000 0.269 49 E C 0.076 176.759 176.600 0.138 0.000 1.047 49 E CA -0.565 55.904 56.400 0.116 0.000 0.874 49 E CB 1.640 31.348 29.700 0.014 0.000 1.033 49 E HN 0.478 nan 8.360 nan 0.000 0.409 50 L N 2.197 123.484 121.223 0.107 0.000 2.456 50 L HA 0.255 4.597 4.340 0.003 0.000 0.272 50 L C 1.155 177.905 176.870 -0.199 0.000 1.189 50 L CA 1.801 56.472 54.840 -0.281 0.000 0.846 50 L CB 0.367 42.130 42.059 -0.494 0.000 1.111 50 L HN 0.748 nan 8.230 nan 0.000 0.475 51 G N 3.008 111.647 108.800 -0.268 0.000 2.199 51 G HA2 -0.362 3.600 3.960 0.003 0.000 0.254 51 G HA3 -0.362 3.600 3.960 0.003 0.000 0.254 51 G C 0.963 175.845 174.900 -0.029 0.000 0.982 51 G CA 0.608 45.660 45.100 -0.081 0.000 0.632 51 G HN 0.783 nan 8.290 nan 0.000 0.529 52 K N -0.263 120.121 120.400 -0.026 0.000 2.435 52 K HA 0.526 4.848 4.320 0.003 0.000 0.199 52 K C 0.509 177.121 176.600 0.019 0.000 1.153 52 K CA 0.508 56.793 56.287 -0.004 0.000 0.974 52 K CB 0.741 33.233 32.500 -0.012 0.000 0.997 52 K HN 0.221 nan 8.250 nan 0.000 0.547 53 V N 4.504 124.452 119.914 0.056 0.000 2.427 53 V HA 0.326 4.447 4.120 0.003 0.000 0.286 53 V C -2.301 173.846 176.094 0.088 0.000 1.034 53 V CA -2.011 60.355 62.300 0.110 0.000 0.893 53 V CB 1.183 33.175 31.823 0.281 0.000 0.982 53 V HN 0.252 nan 8.190 nan 0.000 0.452 54 P HA 0.107 nan 4.420 nan 0.000 0.267 54 P C 0.511 177.882 177.300 0.118 0.000 1.209 54 P CA -0.211 62.933 63.100 0.073 0.000 0.763 54 P CB 0.692 32.431 31.700 0.064 0.000 0.816 55 M N 1.995 121.650 119.600 0.091 0.000 2.632 55 M HA -0.082 4.400 4.480 0.003 0.000 0.256 55 M C 1.192 177.661 176.300 0.281 0.000 1.080 55 M CA 1.110 56.486 55.300 0.127 0.000 1.084 55 M CB -1.206 31.425 32.600 0.052 0.000 1.439 55 M HN 0.422 nan 8.290 nan 0.000 0.509 56 D N -0.944 119.621 120.400 0.275 0.000 2.347 56 D HA 0.037 4.678 4.640 0.003 0.000 0.213 56 D C 1.384 177.909 176.300 0.376 0.000 0.985 56 D CA 0.903 55.138 54.000 0.392 0.000 0.879 56 D CB 0.055 41.009 40.800 0.257 0.000 0.919 56 D HN 0.300 nan 8.370 nan 0.000 0.526 57 A N -0.148 122.840 122.820 0.279 0.000 2.138 57 A HA 0.090 4.412 4.320 0.003 0.000 0.203 57 A C 1.794 179.505 177.584 0.212 0.000 1.286 57 A CA -0.166 52.025 52.037 0.256 0.000 0.929 57 A CB -1.052 18.007 19.000 0.097 0.000 0.975 57 A HN 0.297 nan 8.150 nan 0.000 0.480 58 W N 0.937 122.182 121.300 -0.092 0.000 2.280 58 W HA -0.328 4.333 4.660 0.002 0.000 0.332 58 W C 1.216 177.427 176.519 -0.514 0.000 1.300 58 W CA 2.402 59.512 57.345 -0.392 0.000 1.274 58 W CB -0.708 28.362 29.460 -0.649 0.000 1.141 58 W HN 0.381 nan 8.180 nan 0.000 0.474 59 F N -0.950 118.921 119.950 -0.132 0.000 2.502 59 F HA -0.080 4.449 4.527 0.003 0.000 0.298 59 F C 2.026 177.525 175.800 -0.501 0.000 1.111 59 F CA 0.998 58.761 58.000 -0.396 0.000 1.445 59 F CB -1.065 37.682 39.000 -0.421 0.000 1.081 59 F HN -0.242 nan 8.300 nan 0.000 0.558 60 F N -0.796 119.098 119.950 -0.094 0.000 2.512 60 F HA 0.038 4.567 4.527 0.003 0.000 0.296 60 F C 1.164 176.887 175.800 -0.128 0.000 1.110 60 F CA 0.619 58.564 58.000 -0.092 0.000 1.446 60 F CB -0.000 38.956 39.000 -0.073 0.000 1.092 60 F HN -0.131 nan 8.300 nan 0.000 0.554 61 Q N 0.509 120.254 119.800 -0.091 0.000 2.805 61 Q HA 0.115 4.457 4.340 0.003 0.000 0.360 61 Q C -0.956 174.755 176.000 -0.482 0.000 0.832 61 Q CA -0.255 55.432 55.803 -0.193 0.000 1.020 61 Q CB 0.214 28.864 28.738 -0.147 0.000 1.444 61 Q HN 0.077 nan 8.270 nan 0.000 0.391 62 N N 3.448 121.817 118.700 -0.551 0.000 2.434 62 N HA 0.018 4.759 4.740 0.003 0.000 0.268 62 N C -1.480 173.600 175.510 -0.717 0.000 1.256 62 N CA -0.883 51.628 53.050 -0.899 0.000 0.914 62 N CB 1.083 39.227 38.487 -0.572 0.000 1.088 62 N HN 0.139 nan 8.380 nan 0.000 0.478 63 P HA -0.035 nan 4.420 nan 0.000 0.237 63 P C -0.478 176.740 177.300 -0.137 0.000 1.178 63 P CA 0.583 63.371 63.100 -0.519 0.000 0.766 63 P CB 0.107 31.499 31.700 -0.513 0.000 0.876 64 Y N 0.682 120.821 120.300 -0.269 0.000 2.477 64 Y HA 0.392 4.943 4.550 0.002 0.000 0.349 64 Y C 1.894 177.825 175.900 0.052 0.000 0.977 64 Y CA -1.761 56.323 58.100 -0.027 0.000 1.214 64 Y CB 0.037 38.588 38.460 0.152 0.000 1.124 64 Y HN -0.052 nan 8.280 nan 0.000 0.521 65 A N 3.030 125.932 122.820 0.135 0.000 2.024 65 A HA -0.170 4.152 4.320 0.003 0.000 0.220 65 A C 1.994 179.678 177.584 0.167 0.000 1.164 65 A CA 1.579 53.705 52.037 0.149 0.000 0.643 65 A CB -0.285 18.748 19.000 0.054 0.000 0.806 65 A HN 0.720 nan 8.150 nan 0.000 0.451 66 E N -1.462 118.710 120.200 -0.047 0.000 2.418 66 E HA -0.185 4.167 4.350 0.003 0.000 0.197 66 E C 0.756 177.295 176.600 -0.102 0.000 1.026 66 E CA 0.494 56.509 56.400 -0.643 0.000 0.862 66 E CB -0.423 28.516 29.700 -1.268 0.000 0.799 66 E HN 0.785 nan 8.360 nan 0.000 0.518 67 W N 0.554 121.953 121.300 0.166 0.000 3.388 67 W HA 0.217 4.881 4.660 0.005 0.000 0.324 67 W C 1.412 178.094 176.519 0.272 0.000 1.250 67 W CA -0.817 56.772 57.345 0.407 0.000 1.809 67 W CB -0.578 29.131 29.460 0.415 0.000 1.083 67 W HN 0.102 nan 8.180 nan 0.000 0.685 68 Y N 1.411 121.887 120.300 0.294 0.000 2.062 68 Y HA -0.414 4.138 4.550 0.002 0.000 0.276 68 Y C 2.519 178.469 175.900 0.084 0.000 1.189 68 Y CA 2.700 60.953 58.100 0.255 0.000 1.130 68 Y CB -0.269 38.406 38.460 0.359 0.000 0.959 68 Y HN 0.089 nan 8.280 nan 0.000 0.499 69 E N -0.294 119.935 120.200 0.049 0.000 2.058 69 E HA -0.325 4.027 4.350 0.003 0.000 0.194 69 E C 2.057 178.396 176.600 -0.435 0.000 0.997 69 E CA 1.553 57.683 56.400 -0.451 0.000 0.801 69 E CB -0.384 28.737 29.700 -0.966 0.000 0.746 69 E HN 0.554 nan 8.360 nan 0.000 0.450 70 N N -0.279 118.020 118.700 -0.669 0.000 2.069 70 N HA -0.135 4.606 4.740 0.003 0.000 0.191 70 N C 1.781 177.120 175.510 -0.285 0.000 1.031 70 N CA 1.906 54.528 53.050 -0.714 0.000 0.852 70 N CB -0.082 37.967 38.487 -0.731 0.000 1.018 70 N HN -0.015 nan 8.380 nan 0.000 0.423 71 S N 0.032 115.664 115.700 -0.114 0.000 2.368 71 S HA -0.108 4.363 4.470 0.003 0.000 0.225 71 S C 1.719 176.258 174.600 -0.103 0.000 1.030 71 S CA 0.829 58.981 58.200 -0.080 0.000 0.999 71 S CB -0.504 62.680 63.200 -0.027 0.000 0.844 71 S HN 0.359 nan 8.310 nan 0.000 0.459 72 L N 2.154 123.276 121.223 -0.169 0.000 2.127 72 L HA -0.038 4.304 4.340 0.003 0.000 0.211 72 L C 2.000 178.882 176.870 0.020 0.000 1.089 72 L CA 1.665 56.459 54.840 -0.077 0.000 0.757 72 L CB -0.460 41.526 42.059 -0.122 0.000 0.899 72 L HN 0.139 nan 8.230 nan 0.000 0.434 73 R N -0.801 119.636 120.500 -0.104 0.000 2.280 73 R HA 0.113 4.455 4.340 0.003 0.000 0.207 73 R C 0.293 176.516 176.300 -0.129 0.000 1.043 73 R CA 0.294 56.325 56.100 -0.115 0.000 1.006 73 R CB -0.194 29.980 30.300 -0.210 0.000 0.885 73 R HN 0.320 nan 8.270 nan 0.000 0.467 74 I N 2.278 122.773 120.570 -0.125 0.000 2.281 74 I HA 0.073 4.245 4.170 0.003 0.000 0.293 74 I C -0.129 175.912 176.117 -0.126 0.000 1.085 74 I CA -0.286 60.938 61.300 -0.127 0.000 1.257 74 I CB 0.899 38.808 38.000 -0.152 0.000 1.430 74 I HN -0.130 nan 8.210 nan 0.000 0.489 75 K N 6.065 126.282 120.400 -0.305 0.000 2.355 75 K HA 0.082 4.404 4.320 0.003 0.000 0.270 75 K C 0.434 176.774 176.600 -0.434 0.000 1.003 75 K CA -0.007 55.833 56.287 -0.745 0.000 0.957 75 K CB 0.359 32.280 32.500 -0.964 0.000 0.939 75 K HN 0.459 nan 8.250 nan 0.000 0.482 76 E N -1.139 118.833 120.200 -0.380 0.000 3.413 76 E HA -0.172 4.179 4.350 0.003 0.000 0.300 76 E C -0.495 176.186 176.600 0.135 0.000 0.891 76 E CA 1.130 57.527 56.400 -0.005 0.000 1.050 76 E CB -2.294 27.353 29.700 -0.090 0.000 1.534 76 E HN 0.721 nan 8.360 nan 0.000 0.436 77 S N -1.240 114.577 115.700 0.195 0.000 2.672 77 S HA 0.548 5.020 4.470 0.003 0.000 0.276 77 S C -1.700 173.049 174.600 0.249 0.000 1.207 77 S CA -1.224 57.099 58.200 0.204 0.000 1.002 77 S CB 2.442 65.733 63.200 0.152 0.000 0.998 77 S HN -0.299 nan 8.310 nan 0.000 0.542 78 P HA -0.050 nan 4.420 nan 0.000 0.216 78 P C 1.364 178.824 177.300 0.268 0.000 1.150 78 P CA 1.366 64.646 63.100 0.300 0.000 0.837 78 P CB -0.250 31.668 31.700 0.364 0.000 0.786 79 T N -1.930 112.786 114.554 0.270 0.000 2.746 79 T HA -0.201 4.151 4.350 0.003 0.000 0.267 79 T C 1.396 176.092 174.700 -0.006 0.000 1.039 79 T CA 1.222 63.357 62.100 0.059 0.000 1.142 79 T CB -0.987 67.852 68.868 -0.048 0.000 0.866 79 T HN 0.214 nan 8.240 nan 0.000 0.444 80 W N 2.362 123.633 121.300 -0.049 0.000 2.355 80 W HA -0.116 4.545 4.660 0.001 0.000 0.309 80 W C 2.186 178.723 176.519 0.030 0.000 1.206 80 W CA 1.097 58.439 57.345 -0.005 0.000 1.284 80 W CB -0.102 29.358 29.460 -0.002 0.000 1.145 80 W HN 0.161 nan 8.180 nan 0.000 0.502 81 E N -0.663 119.613 120.200 0.126 0.000 2.051 81 E HA -0.306 4.045 4.350 0.003 0.000 0.192 81 E C 1.907 178.376 176.600 -0.218 0.000 0.991 81 E CA 1.839 58.208 56.400 -0.052 0.000 0.799 81 E CB -1.461 28.318 29.700 0.132 0.000 0.748 81 E HN 0.508 nan 8.360 nan 0.000 0.449 82 Y N 1.162 121.254 120.300 -0.346 0.000 2.181 82 Y HA -0.267 4.284 4.550 0.002 0.000 0.288 82 Y C 2.497 178.170 175.900 -0.379 0.000 1.146 82 Y CA 2.235 60.014 58.100 -0.535 0.000 1.164 82 Y CB -0.400 37.298 38.460 -1.270 0.000 0.982 82 Y HN 0.173 nan 8.280 nan 0.000 0.515 83 H N -0.922 117.962 119.070 -0.310 0.000 2.326 83 H HA -0.130 4.427 4.556 0.002 0.000 0.301 83 H C 2.222 177.357 175.328 -0.321 0.000 1.081 83 H CA 2.328 58.293 56.048 -0.139 0.000 1.334 83 H CB -0.477 29.323 29.762 0.062 0.000 1.385 83 H HN 0.207 nan 8.280 nan 0.000 0.504 84 V N 1.040 120.690 119.914 -0.440 0.000 2.332 84 V HA -0.275 3.846 4.120 0.003 0.000 0.248 84 V C 2.475 178.308 176.094 -0.436 0.000 1.055 84 V CA 2.334 64.336 62.300 -0.496 0.000 1.038 84 V CB -0.535 30.813 31.823 -0.792 0.000 0.651 84 V HN 0.510 nan 8.190 nan 0.000 0.450 85 K N -0.688 119.435 120.400 -0.462 0.000 2.217 85 K HA -0.132 4.190 4.320 0.003 0.000 0.202 85 K C 1.884 178.177 176.600 -0.511 0.000 1.051 85 K CA 1.799 57.840 56.287 -0.411 0.000 0.952 85 K CB -0.076 32.210 32.500 -0.357 0.000 0.736 85 K HN 0.518 nan 8.250 nan 0.000 0.453 86 T N -0.817 113.293 114.554 -0.740 0.000 2.983 86 T HA 0.044 4.396 4.350 0.003 0.000 0.250 86 T C 0.965 175.046 174.700 -1.030 0.000 1.037 86 T CA 0.758 62.288 62.100 -0.950 0.000 1.142 86 T CB -0.110 67.913 68.868 -1.407 0.000 0.876 86 T HN 0.250 nan 8.240 nan 0.000 0.455 87 Y N 0.771 120.668 120.300 -0.672 0.000 2.483 87 Y HA 0.487 5.039 4.550 0.004 0.000 0.258 87 Y C 1.324 176.948 175.900 -0.459 0.000 1.083 87 Y CA 0.088 57.759 58.100 -0.715 0.000 1.283 87 Y CB 0.896 38.544 38.460 -1.353 0.000 1.178 87 Y HN 0.362 nan 8.280 nan 0.000 0.515 88 G N 0.869 109.478 108.800 -0.317 0.000 2.674 88 G HA2 -0.167 3.794 3.960 0.003 0.000 0.686 88 G HA3 -0.167 3.794 3.960 0.003 0.000 0.686 88 G C 0.036 174.916 174.900 -0.032 0.000 1.195 88 G CA -0.407 44.606 45.100 -0.143 0.000 0.776 88 G HN 0.181 nan 8.290 nan 0.000 0.654 89 E N 0.286 120.469 120.200 -0.027 0.000 2.209 89 E HA -0.163 4.188 4.350 0.003 0.000 0.196 89 E C 1.912 178.594 176.600 0.136 0.000 0.993 89 E CA 1.580 58.011 56.400 0.052 0.000 0.819 89 E CB 0.012 29.744 29.700 0.053 0.000 0.745 89 E HN 0.552 nan 8.360 nan 0.000 0.477 90 N N -0.393 118.377 118.700 0.117 0.000 2.322 90 N HA 0.030 4.772 4.740 0.003 0.000 0.194 90 N C -0.366 175.231 175.510 0.145 0.000 1.126 90 N CA -0.142 52.974 53.050 0.110 0.000 0.845 90 N CB 0.185 38.707 38.487 0.058 0.000 0.976 90 N HN 0.015 nan 8.380 nan 0.000 0.475 91 F N 3.393 123.372 119.950 0.048 0.000 2.368 91 F HA 0.092 4.623 4.527 0.006 0.000 0.362 91 F C 0.561 176.410 175.800 0.081 0.000 1.137 91 F CA -1.171 56.839 58.000 0.017 0.000 1.161 91 F CB 0.355 39.330 39.000 -0.042 0.000 1.265 91 F HN 0.036 nan 8.300 nan 0.000 0.530 92 E N 5.352 125.561 120.200 0.013 0.000 2.373 92 E HA -0.104 4.247 4.350 0.003 0.000 0.267 92 E C 0.523 177.140 176.600 0.028 0.000 1.032 92 E CA -0.422 56.005 56.400 0.046 0.000 0.889 92 E CB 0.706 30.383 29.700 -0.039 0.000 0.984 92 E HN 0.822 nan 8.360 nan 0.000 0.425 93 Y N 3.641 123.975 120.300 0.057 0.000 2.132 93 Y HA -0.315 4.236 4.550 0.002 0.000 0.280 93 Y C 1.491 177.496 175.900 0.175 0.000 1.193 93 Y CA 2.803 61.007 58.100 0.172 0.000 1.157 93 Y CB 0.024 38.649 38.460 0.274 0.000 0.966 93 Y HN 0.586 nan 8.280 nan 0.000 0.511 94 E N 0.243 120.486 120.200 0.072 0.000 2.204 94 E HA -0.190 4.162 4.350 0.003 0.000 0.195 94 E C 2.015 178.586 176.600 -0.048 0.000 0.990 94 E CA 1.321 57.768 56.400 0.079 0.000 0.821 94 E CB -0.292 29.381 29.700 -0.045 0.000 0.750 94 E HN 0.477 nan 8.360 nan 0.000 0.477 95 K N -0.122 120.086 120.400 -0.320 0.000 2.280 95 K HA -0.085 4.236 4.320 0.003 0.000 0.202 95 K C 1.286 177.695 176.600 -0.319 0.000 1.047 95 K CA 0.687 56.660 56.287 -0.525 0.000 0.942 95 K CB -0.195 31.536 32.500 -1.282 0.000 0.739 95 K HN 0.148 nan 8.250 nan 0.000 0.457 96 F N 0.427 120.303 119.950 -0.123 0.000 2.307 96 F HA -0.190 4.338 4.527 0.003 0.000 0.301 96 F C 2.244 177.901 175.800 -0.239 0.000 1.076 96 F CA 0.461 58.366 58.000 -0.157 0.000 1.383 96 F CB -0.093 38.651 39.000 -0.427 0.000 1.055 96 F HN 0.153 nan 8.300 nan 0.000 0.526 97 A N -0.262 122.503 122.820 -0.091 0.000 2.019 97 A HA -0.177 4.144 4.320 0.003 0.000 0.219 97 A C 1.759 179.326 177.584 -0.029 0.000 1.164 97 A CA 1.799 53.716 52.037 -0.201 0.000 0.644 97 A CB -0.482 18.464 19.000 -0.089 0.000 0.805 97 A HN 0.247 nan 8.150 nan 0.000 0.449 98 D N -0.289 120.113 120.400 0.004 0.000 2.289 98 D HA 0.028 4.670 4.640 0.003 0.000 0.207 98 D C 1.619 177.947 176.300 0.047 0.000 0.966 98 D CA 0.620 54.629 54.000 0.014 0.000 0.868 98 D CB -0.002 40.789 40.800 -0.014 0.000 0.943 98 D HN 0.476 nan 8.370 nan 0.000 0.514 99 L N -0.305 120.980 121.223 0.104 0.000 2.529 99 L HA 0.101 4.443 4.340 0.003 0.000 0.223 99 L C 0.667 177.620 176.870 0.140 0.000 1.113 99 L CA -0.169 54.760 54.840 0.149 0.000 0.861 99 L CB 0.039 42.255 42.059 0.262 0.000 1.012 99 L HN -0.113 nan 8.230 nan 0.000 0.461 100 F N 2.390 122.263 119.950 -0.128 0.000 2.566 100 F HA 0.096 4.623 4.527 0.001 0.000 0.349 100 F C 1.403 177.095 175.800 -0.181 0.000 1.245 100 F CA -0.625 57.233 58.000 -0.236 0.000 1.169 100 F CB -0.042 38.679 39.000 -0.465 0.000 1.470 100 F HN -0.058 nan 8.300 nan 0.000 0.634 101 T N 1.649 116.091 114.554 -0.187 0.000 3.014 101 T HA 0.327 4.679 4.350 0.003 0.000 0.250 101 T C 1.337 175.864 174.700 -0.288 0.000 1.060 101 T CA 0.343 62.299 62.100 -0.239 0.000 1.040 101 T CB -0.267 68.561 68.868 -0.067 0.000 0.971 101 T HN 1.125 nan 8.240 nan 0.000 0.497 102 A N 1.732 124.403 122.820 -0.249 0.000 2.745 102 A HA -0.252 4.070 4.320 0.003 0.000 0.296 102 A C 1.248 178.876 177.584 0.073 0.000 1.500 102 A CA 1.227 53.232 52.037 -0.055 0.000 0.766 102 A CB -2.418 16.399 19.000 -0.305 0.000 1.030 102 A HN 0.718 nan 8.150 nan 0.000 0.489 103 E N -0.426 119.809 120.200 0.059 0.000 2.204 103 E HA -0.165 4.187 4.350 0.003 0.000 0.195 103 E C 1.416 178.072 176.600 0.092 0.000 0.990 103 E CA 1.458 57.896 56.400 0.063 0.000 0.821 103 E CB -0.074 29.654 29.700 0.047 0.000 0.750 103 E HN 0.820 nan 8.360 nan 0.000 0.477 104 K N -0.132 120.346 120.400 0.130 0.000 2.399 104 K HA 0.031 4.353 4.320 0.003 0.000 0.204 104 K C -0.302 176.389 176.600 0.151 0.000 1.023 104 K CA -0.450 55.907 56.287 0.117 0.000 1.127 104 K CB 0.219 32.785 32.500 0.110 0.000 0.856 104 K HN 0.029 nan 8.250 nan 0.000 0.514 105 W N 2.808 124.076 121.300 -0.054 0.000 2.303 105 W HA 0.025 4.687 4.660 0.003 0.000 0.318 105 W C -0.323 176.047 176.519 -0.248 0.000 1.362 105 W CA -0.053 57.172 57.345 -0.199 0.000 1.234 105 W CB 0.443 29.809 29.460 -0.156 0.000 1.248 105 W HN -0.019 nan 8.180 nan 0.000 0.546 106 D N 8.775 128.747 120.400 -0.713 0.000 2.389 106 D HA 0.184 4.825 4.640 0.003 0.000 0.256 106 D C -1.466 174.157 176.300 -1.128 0.000 1.239 106 D CA -1.870 51.691 54.000 -0.732 0.000 0.925 106 D CB 2.026 42.612 40.800 -0.356 0.000 1.145 106 D HN 0.153 nan 8.370 nan 0.000 0.542 107 P HA -0.164 nan 4.420 nan 0.000 0.219 107 P C 1.158 178.152 177.300 -0.509 0.000 1.146 107 P CA 0.967 63.363 63.100 -1.173 0.000 0.808 107 P CB 0.691 31.690 31.700 -1.168 0.000 0.779 108 Q N 0.048 119.601 119.800 -0.411 0.000 2.119 108 Q HA -0.139 4.203 4.340 0.003 0.000 0.201 108 Q C 2.301 178.191 176.000 -0.183 0.000 0.972 108 Q CA 1.149 56.814 55.803 -0.229 0.000 0.847 108 Q CB -0.272 28.354 28.738 -0.188 0.000 0.903 108 Q HN 0.448 nan 8.270 nan 0.000 0.433 109 E N -0.198 119.877 120.200 -0.208 0.000 2.077 109 E HA -0.192 4.160 4.350 0.003 0.000 0.193 109 E C 1.704 178.248 176.600 -0.093 0.000 0.989 109 E CA 0.878 57.205 56.400 -0.123 0.000 0.800 109 E CB -0.055 29.592 29.700 -0.089 0.000 0.746 109 E HN 0.419 nan 8.360 nan 0.000 0.452 110 W N 0.801 121.842 121.300 -0.432 0.000 2.335 110 W HA -0.114 4.548 4.660 0.003 0.000 0.311 110 W C 2.562 178.492 176.519 -0.983 0.000 1.213 110 W CA 1.110 58.011 57.345 -0.741 0.000 1.274 110 W CB -1.115 28.062 29.460 -0.473 0.000 1.148 110 W HN 0.084 nan 8.180 nan 0.000 0.498 111 A N -0.251 122.462 122.820 -0.178 0.000 1.902 111 A HA -0.262 4.060 4.320 0.003 0.000 0.217 111 A C 1.785 179.326 177.584 -0.071 0.000 1.181 111 A CA 2.316 54.336 52.037 -0.029 0.000 0.623 111 A CB -1.095 17.929 19.000 0.040 0.000 0.818 111 A HN 0.283 nan 8.150 nan 0.000 0.443 112 D N -0.851 119.485 120.400 -0.106 0.000 2.144 112 D HA -0.130 4.512 4.640 0.003 0.000 0.200 112 D C 1.769 178.022 176.300 -0.078 0.000 0.978 112 D CA 1.203 55.163 54.000 -0.067 0.000 0.833 112 D CB -0.139 40.623 40.800 -0.064 0.000 0.961 112 D HN 0.276 nan 8.370 nan 0.000 0.470 113 L N -0.460 120.648 121.223 -0.191 0.000 2.046 113 L HA -0.027 4.314 4.340 0.003 0.000 0.208 113 L C 1.888 178.750 176.870 -0.013 0.000 1.077 113 L CA 1.609 56.356 54.840 -0.155 0.000 0.747 113 L CB -0.834 41.055 42.059 -0.284 0.000 0.896 113 L HN 0.141 nan 8.230 nan 0.000 0.432 114 F N -0.092 119.867 119.950 0.016 0.000 2.134 114 F HA -0.210 4.318 4.527 0.002 0.000 0.299 114 F C 2.607 178.410 175.800 0.005 0.000 1.097 114 F CA 1.178 59.171 58.000 -0.011 0.000 1.264 114 F CB -0.335 38.654 39.000 -0.019 0.000 1.001 114 F HN 0.103 nan 8.300 nan 0.000 0.479 115 K N 1.292 121.802 120.400 0.183 0.000 2.026 115 K HA -0.184 4.137 4.320 0.003 0.000 0.208 115 K C 1.897 178.568 176.600 0.118 0.000 1.048 115 K CA 1.399 57.757 56.287 0.118 0.000 0.929 115 K CB -0.087 32.455 32.500 0.071 0.000 0.713 115 K HN 0.141 nan 8.250 nan 0.000 0.439 116 K N -0.059 120.399 120.400 0.097 0.000 2.209 116 K HA -0.080 4.242 4.320 0.003 0.000 0.204 116 K C 1.885 178.578 176.600 0.156 0.000 1.048 116 K CA 1.027 57.373 56.287 0.100 0.000 0.940 116 K CB -0.046 32.492 32.500 0.064 0.000 0.729 116 K HN 0.204 nan 8.250 nan 0.000 0.451 117 A N 0.316 123.256 122.820 0.200 0.000 2.172 117 A HA 0.053 4.375 4.320 0.003 0.000 0.216 117 A C 1.541 179.372 177.584 0.412 0.000 1.154 117 A CA 1.254 53.462 52.037 0.285 0.000 0.701 117 A CB -0.423 18.773 19.000 0.326 0.000 0.789 117 A HN 0.448 nan 8.150 nan 0.000 0.465 118 G N -2.546 106.464 108.800 0.349 0.000 2.176 118 G HA2 0.126 4.087 3.960 0.003 0.000 0.232 118 G HA3 0.126 4.087 3.960 0.003 0.000 0.232 118 G C 0.409 175.594 174.900 0.475 0.000 0.986 118 G CA 0.252 45.633 45.100 0.470 0.000 0.643 118 G HN 1.561 nan 8.290 nan 0.000 0.522 119 A N -0.171 122.718 122.820 0.116 0.000 2.407 119 A HA 0.692 5.014 4.320 0.003 0.000 0.248 119 A C 1.222 178.759 177.584 -0.078 0.000 1.082 119 A CA 0.611 52.444 52.037 -0.341 0.000 0.785 119 A CB 0.485 19.108 19.000 -0.629 0.000 1.020 119 A HN 0.134 nan 8.150 nan 0.000 0.489 120 K N -0.078 120.294 120.400 -0.048 0.000 2.373 120 K HA 0.180 4.502 4.320 0.003 0.000 0.200 120 K C -0.815 175.930 176.600 0.243 0.000 1.054 120 K CA 0.607 56.967 56.287 0.122 0.000 1.065 120 K CB 0.191 32.828 32.500 0.229 0.000 0.886 120 K HN 0.801 nan 8.250 nan 0.000 0.546 121 Y N -3.106 117.186 120.300 -0.012 0.000 2.581 121 Y HA 0.649 5.201 4.550 0.002 0.000 0.337 121 Y C -0.919 174.949 175.900 -0.053 0.000 1.108 121 Y CA -1.520 56.604 58.100 0.040 0.000 1.033 121 Y CB 1.231 39.819 38.460 0.213 0.000 1.318 121 Y HN -0.329 nan 8.280 nan 0.000 0.459 122 V N 3.955 123.943 119.914 0.123 0.000 2.709 122 V HA 0.531 4.652 4.120 0.003 0.000 0.308 122 V C -0.671 175.403 176.094 -0.033 0.000 1.062 122 V CA -0.825 61.450 62.300 -0.043 0.000 0.901 122 V CB 1.966 33.851 31.823 0.103 0.000 1.003 122 V HN 0.750 nan 8.190 nan 0.000 0.425 123 I N 6.588 127.112 120.570 -0.076 0.000 2.493 123 I HA 0.403 4.575 4.170 0.003 0.000 0.279 123 I C -2.690 173.487 176.117 0.099 0.000 1.045 123 I CA -1.561 59.705 61.300 -0.057 0.000 1.106 123 I CB 2.637 40.618 38.000 -0.031 0.000 1.216 123 I HN 0.419 nan 8.210 nan 0.000 0.459 124 P HA 0.213 nan 4.420 nan 0.000 0.285 124 P C -0.354 177.040 177.300 0.157 0.000 1.269 124 P CA -0.398 62.816 63.100 0.190 0.000 0.844 124 P CB 1.300 33.222 31.700 0.371 0.000 1.094 125 T N -1.753 112.816 114.554 0.025 0.000 2.761 125 T HA 0.109 4.460 4.350 0.003 0.000 0.287 125 T C 1.434 176.299 174.700 0.274 0.000 0.931 125 T CA 0.067 62.171 62.100 0.006 0.000 1.164 125 T CB -0.837 67.861 68.868 -0.282 0.000 0.876 125 T HN 0.536 nan 8.240 nan 0.000 0.534 126 T N -0.052 114.738 114.554 0.392 0.000 2.978 126 T HA 0.111 4.462 4.350 0.003 0.000 0.262 126 T C 0.552 175.608 174.700 0.592 0.000 1.063 126 T CA 0.261 62.640 62.100 0.464 0.000 1.140 126 T CB -0.001 69.051 68.868 0.307 0.000 0.886 126 T HN 0.694 nan 8.240 nan 0.000 0.470 127 K N 0.342 121.027 120.400 0.474 0.000 2.589 127 K HA 0.205 4.526 4.320 0.003 0.000 0.253 127 K C -1.432 175.302 176.600 0.223 0.000 0.974 127 K CA -0.693 55.788 56.287 0.324 0.000 0.835 127 K CB 1.561 34.210 32.500 0.250 0.000 1.272 127 K HN 0.317 nan 8.250 nan 0.000 0.444 128 H N 1.809 120.955 119.070 0.126 0.000 2.748 128 H HA 0.221 4.778 4.556 0.002 0.000 0.288 128 H C 0.710 175.947 175.328 -0.152 0.000 1.539 128 H CA -0.016 56.015 56.048 -0.029 0.000 1.577 128 H CB 0.964 30.648 29.762 -0.130 0.000 1.721 128 H HN 0.691 nan 8.280 nan 0.000 0.869 129 H N 0.137 118.793 119.070 -0.691 0.000 2.456 129 H HA -0.125 4.432 4.556 0.002 0.000 0.296 129 H C 1.345 176.100 175.328 -0.955 0.000 1.079 129 H CA 1.346 56.704 56.048 -1.151 0.000 1.322 129 H CB -0.432 28.042 29.762 -2.148 0.000 1.388 129 H HN 0.568 nan 8.280 nan 0.000 0.538 130 D N -0.390 119.891 120.400 -0.198 0.000 2.378 130 D HA 0.002 4.644 4.640 0.003 0.000 0.227 130 D C 1.715 178.296 176.300 0.469 0.000 1.012 130 D CA 0.817 55.009 54.000 0.320 0.000 0.905 130 D CB -0.600 40.609 40.800 0.681 0.000 0.895 130 D HN 0.411 nan 8.370 nan 0.000 0.532 131 G N -0.181 108.810 108.800 0.319 0.000 2.189 131 G HA2 -0.326 3.636 3.960 0.003 0.000 0.267 131 G HA3 -0.326 3.636 3.960 0.003 0.000 0.267 131 G C -0.018 175.195 174.900 0.521 0.000 0.975 131 G CA 0.213 45.574 45.100 0.435 0.000 0.644 131 G HN 0.479 nan 8.290 nan 0.000 0.537 132 F N 1.905 122.018 119.950 0.272 0.000 2.467 132 F HA 0.548 5.076 4.527 0.002 0.000 0.362 132 F C 0.785 176.553 175.800 -0.054 0.000 1.090 132 F CA -0.734 57.157 58.000 -0.183 0.000 1.202 132 F CB 0.537 39.245 39.000 -0.487 0.000 1.113 132 F HN 0.166 nan 8.300 nan 0.000 0.541 133 C N 7.833 126.683 119.300 -0.749 0.000 2.295 133 C HA 0.317 4.778 4.460 0.003 0.000 0.331 133 C C 0.884 175.566 174.990 -0.514 0.000 1.280 133 C CA -0.862 57.877 59.018 -0.465 0.000 1.746 133 C CB 0.369 27.653 27.740 -0.759 0.000 2.328 133 C HN 0.810 nan 8.230 nan 0.000 0.521 134 L N 3.064 124.337 121.223 0.085 0.000 2.715 134 L HA 0.204 4.546 4.340 0.003 0.000 0.238 134 L C 0.125 177.192 176.870 0.329 0.000 1.212 134 L CA 0.541 55.486 54.840 0.175 0.000 1.017 134 L CB -0.956 41.265 42.059 0.269 0.000 1.269 134 L HN 0.893 nan 8.230 nan 0.000 0.452 135 W N -3.370 117.935 121.300 0.008 0.000 3.062 135 W HA 0.686 5.352 4.660 0.009 0.000 0.336 135 W C 0.487 177.038 176.519 0.052 0.000 1.224 135 W CA -1.514 55.890 57.345 0.098 0.000 1.159 135 W CB 0.670 30.286 29.460 0.259 0.000 1.454 135 W HN -0.196 nan 8.180 nan 0.000 0.569 136 G N 1.961 110.841 108.800 0.132 0.000 3.213 136 G HA2 0.298 4.260 3.960 0.003 0.000 0.263 136 G HA3 0.298 4.260 3.960 0.003 0.000 0.263 136 G C -0.017 174.766 174.900 -0.194 0.000 0.829 136 G CA 0.035 45.091 45.100 -0.073 0.000 1.983 136 G HN 0.628 nan 8.290 nan 0.000 0.616 137 T N -0.195 113.957 114.554 -0.670 0.000 2.932 137 T HA 0.103 4.454 4.350 0.003 0.000 0.312 137 T C 1.669 176.165 174.700 -0.340 0.000 1.071 137 T CA 0.067 61.833 62.100 -0.556 0.000 1.128 137 T CB 0.553 68.876 68.868 -0.908 0.000 0.984 137 T HN 0.595 nan 8.240 nan 0.000 0.549 138 K N 2.809 122.945 120.400 -0.440 0.000 2.404 138 K HA 0.055 4.377 4.320 0.003 0.000 0.194 138 K C 0.577 176.829 176.600 -0.579 0.000 1.023 138 K CA 0.487 56.469 56.287 -0.509 0.000 1.094 138 K CB 0.030 32.194 32.500 -0.561 0.000 0.841 138 K HN 0.735 nan 8.250 nan 0.000 0.523 139 Y N 0.947 121.282 120.300 0.060 0.000 2.482 139 Y HA 0.142 4.694 4.550 0.003 0.000 0.270 139 Y C 0.714 176.773 175.900 0.264 0.000 1.152 139 Y CA -0.169 58.043 58.100 0.186 0.000 1.292 139 Y CB 1.061 39.670 38.460 0.249 0.000 1.070 139 Y HN 0.061 nan 8.280 nan 0.000 0.528 140 T N -1.336 113.338 114.554 0.199 0.000 2.885 140 T HA 0.160 4.512 4.350 0.003 0.000 0.322 140 T C -0.513 174.216 174.700 0.047 0.000 1.387 140 T CA -0.670 61.534 62.100 0.174 0.000 1.041 140 T CB 1.305 70.347 68.868 0.290 0.000 1.287 140 T HN -0.055 nan 8.240 nan 0.000 0.491 141 D N 1.502 121.945 120.400 0.071 0.000 2.349 141 D HA 0.110 4.752 4.640 0.003 0.000 0.215 141 D C 0.289 176.657 176.300 0.113 0.000 1.016 141 D CA 0.253 54.282 54.000 0.049 0.000 0.870 141 D CB 0.090 40.924 40.800 0.057 0.000 0.917 141 D HN 0.371 nan 8.370 nan 0.000 0.524 142 F N 3.272 123.195 119.950 -0.045 0.000 2.661 142 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 142 F C 0.121 175.714 175.800 -0.345 0.000 1.244 142 F CA -0.863 57.132 58.000 -0.008 0.000 1.290 142 F CB -1.026 38.030 39.000 0.094 0.000 1.677 142 F HN -0.121 nan 8.300 nan 0.000 0.649 143 N N -1.473 116.906 118.700 -0.536 0.000 2.825 143 N HA 0.200 4.942 4.740 0.003 0.000 0.253 143 N C 0.208 175.391 175.510 -0.544 0.000 1.426 143 N CA -0.234 52.246 53.050 -0.950 0.000 0.851 143 N CB 0.695 38.830 38.487 -0.588 0.000 1.470 143 N HN -0.099 nan 8.380 nan 0.000 0.517 144 S N -1.018 114.414 115.700 -0.447 0.000 2.474 144 S HA -0.072 4.400 4.470 0.003 0.000 0.235 144 S C 1.273 175.840 174.600 -0.054 0.000 0.997 144 S CA 0.869 59.041 58.200 -0.046 0.000 0.949 144 S CB -0.504 62.682 63.200 -0.022 0.000 0.766 144 S HN 0.361 nan 8.310 nan 0.000 0.517 145 V N 1.636 121.503 119.914 -0.079 0.000 2.379 145 V HA 0.026 4.148 4.120 0.003 0.000 0.243 145 V C 2.572 178.648 176.094 -0.029 0.000 1.035 145 V CA 1.545 63.823 62.300 -0.037 0.000 1.035 145 V CB -0.415 31.391 31.823 -0.028 0.000 0.673 145 V HN 0.452 nan 8.190 nan 0.000 0.457 146 K N -0.506 119.871 120.400 -0.039 0.000 2.228 146 K HA 0.061 4.383 4.320 0.003 0.000 0.202 146 K C 0.710 177.325 176.600 0.026 0.000 1.051 146 K CA 0.557 56.840 56.287 -0.006 0.000 0.960 146 K CB 0.202 32.700 32.500 -0.004 0.000 0.743 146 K HN 0.311 nan 8.250 nan 0.000 0.458 147 R N -0.882 119.650 120.500 0.053 0.000 2.919 147 R HA 0.319 4.660 4.340 0.003 0.000 0.260 147 R C 0.759 177.096 176.300 0.061 0.000 1.067 147 R CA 0.008 56.163 56.100 0.091 0.000 1.003 147 R CB 0.833 31.250 30.300 0.194 0.000 1.192 147 R HN 0.213 nan 8.270 nan 0.000 0.488 148 G N 1.646 110.456 108.800 0.017 0.000 2.774 148 G HA2 -0.343 3.619 3.960 0.003 0.000 0.342 148 G HA3 -0.343 3.619 3.960 0.003 0.000 0.342 148 G C -1.434 173.371 174.900 -0.158 0.000 1.185 148 G CA 0.665 45.721 45.100 -0.074 0.000 0.956 148 G HN 0.516 nan 8.290 nan 0.000 0.561 149 P HA 0.111 nan 4.420 nan 0.000 0.223 149 P C 0.485 177.707 177.300 -0.130 0.000 1.151 149 P CA 1.425 64.347 63.100 -0.296 0.000 0.787 149 P CB 0.041 31.442 31.700 -0.499 0.000 0.788 150 K N -0.632 119.720 120.400 -0.080 0.000 3.156 150 K HA -0.205 4.117 4.320 0.003 0.000 0.266 150 K C 0.090 176.679 176.600 -0.017 0.000 0.966 150 K CA 0.883 57.150 56.287 -0.034 0.000 0.719 150 K CB -1.823 30.664 32.500 -0.021 0.000 1.333 150 K HN 0.421 nan 8.250 nan 0.000 0.468 151 R N 0.329 120.816 120.500 -0.021 0.000 2.663 151 R HA 0.149 4.491 4.340 0.003 0.000 0.267 151 R C -1.689 174.641 176.300 0.050 0.000 1.038 151 R CA -0.725 55.393 56.100 0.031 0.000 0.886 151 R CB 1.292 31.623 30.300 0.051 0.000 1.249 151 R HN 0.034 nan 8.270 nan 0.000 0.463 152 D N 4.477 124.948 120.400 0.117 0.000 2.453 152 D HA 0.138 4.779 4.640 0.003 0.000 0.223 152 D C 1.001 177.422 176.300 0.201 0.000 1.183 152 D CA -0.162 53.941 54.000 0.172 0.000 0.933 152 D CB 0.616 41.550 40.800 0.224 0.000 1.038 152 D HN 0.535 nan 8.370 nan 0.000 0.513 153 L N 2.683 123.992 121.223 0.144 0.000 2.093 153 L HA -0.119 4.223 4.340 0.003 0.000 0.208 153 L C 2.322 179.376 176.870 0.307 0.000 1.085 153 L CA 0.445 55.375 54.840 0.150 0.000 0.755 153 L CB -0.338 41.635 42.059 -0.144 0.000 0.904 153 L HN 0.281 nan 8.230 nan 0.000 0.435 154 V N 0.523 120.563 119.914 0.210 0.000 2.307 154 V HA -0.172 3.950 4.120 0.003 0.000 0.245 154 V C 2.673 178.632 176.094 -0.226 0.000 1.045 154 V CA 2.072 64.427 62.300 0.093 0.000 1.024 154 V CB -1.209 30.595 31.823 -0.032 0.000 0.651 154 V HN 0.542 nan 8.190 nan 0.000 0.449 155 G N -0.376 108.268 108.800 -0.261 0.000 2.418 155 G HA2 -0.242 3.719 3.960 0.003 0.000 0.217 155 G HA3 -0.242 3.719 3.960 0.003 0.000 0.217 155 G C 1.229 176.101 174.900 -0.047 0.000 1.158 155 G CA 1.034 46.022 45.100 -0.186 0.000 0.771 155 G HN 0.503 nan 8.290 nan 0.000 0.545 156 D N -0.108 120.351 120.400 0.097 0.000 2.183 156 D HA -0.047 4.595 4.640 0.003 0.000 0.203 156 D C 2.324 178.631 176.300 0.011 0.000 0.969 156 D CA 0.300 54.340 54.000 0.068 0.000 0.842 156 D CB -0.115 40.770 40.800 0.142 0.000 0.957 156 D HN 0.246 nan 8.370 nan 0.000 0.484 157 L N 0.861 122.192 121.223 0.179 0.000 2.109 157 L HA 0.056 4.397 4.340 0.003 0.000 0.207 157 L C 2.099 178.900 176.870 -0.115 0.000 1.086 157 L CA 1.308 56.259 54.840 0.186 0.000 0.760 157 L CB -0.783 41.612 42.059 0.560 0.000 0.910 157 L HN -0.051 nan 8.230 nan 0.000 0.437 158 A N -0.204 122.288 122.820 -0.546 0.000 1.883 158 A HA -0.272 4.050 4.320 0.003 0.000 0.217 158 A C 2.293 179.618 177.584 -0.431 0.000 1.186 158 A CA 2.193 53.555 52.037 -1.125 0.000 0.624 158 A CB -0.548 17.736 19.000 -1.193 0.000 0.822 158 A HN 0.521 nan 8.150 nan 0.000 0.444 159 K N -0.321 119.936 120.400 -0.239 0.000 2.032 159 K HA -0.105 4.217 4.320 0.003 0.000 0.209 159 K C 2.330 178.870 176.600 -0.100 0.000 1.048 159 K CA 1.294 57.505 56.287 -0.125 0.000 0.927 159 K CB -0.381 32.070 32.500 -0.082 0.000 0.712 159 K HN 0.452 nan 8.250 nan 0.000 0.441 160 A N 1.126 123.884 122.820 -0.104 0.000 1.873 160 A HA -0.105 4.217 4.320 0.003 0.000 0.215 160 A C 2.440 180.019 177.584 -0.009 0.000 1.186 160 A CA 1.316 53.306 52.037 -0.077 0.000 0.616 160 A CB -0.692 18.234 19.000 -0.124 0.000 0.823 160 A HN 0.071 nan 8.150 nan 0.000 0.442 161 V N 0.028 119.969 119.914 0.046 0.000 2.343 161 V HA -0.285 3.836 4.120 0.003 0.000 0.247 161 V C 2.691 178.836 176.094 0.085 0.000 1.051 161 V CA 2.375 64.763 62.300 0.146 0.000 1.036 161 V CB -0.788 31.223 31.823 0.313 0.000 0.654 161 V HN 0.532 nan 8.190 nan 0.000 0.451 162 R N -0.531 119.985 120.500 0.026 0.000 2.075 162 R HA -0.120 4.221 4.340 0.003 0.000 0.232 162 R C 2.367 178.666 176.300 -0.003 0.000 1.126 162 R CA 1.152 57.258 56.100 0.011 0.000 0.963 162 R CB -0.319 29.970 30.300 -0.019 0.000 0.858 162 R HN 0.434 nan 8.270 nan 0.000 0.435 163 E N 0.672 120.862 120.200 -0.017 0.000 2.130 163 E HA -0.179 4.172 4.350 0.003 0.000 0.196 163 E C 1.684 178.278 176.600 -0.010 0.000 0.998 163 E CA 1.500 57.887 56.400 -0.021 0.000 0.806 163 E CB -0.140 29.538 29.700 -0.037 0.000 0.738 163 E HN 0.347 nan 8.360 nan 0.000 0.459 164 A N -0.495 122.328 122.820 0.005 0.000 2.235 164 A HA 0.238 4.559 4.320 0.003 0.000 0.208 164 A C 1.645 179.240 177.584 0.019 0.000 1.172 164 A CA 1.163 53.208 52.037 0.014 0.000 0.786 164 A CB -0.193 18.828 19.000 0.034 0.000 0.804 164 A HN 0.286 nan 8.150 nan 0.000 0.479 165 G N -1.533 107.275 108.800 0.014 0.000 2.141 165 G HA2 -0.193 3.769 3.960 0.003 0.000 0.242 165 G HA3 -0.193 3.769 3.960 0.003 0.000 0.242 165 G C 0.035 174.944 174.900 0.015 0.000 0.982 165 G CA 0.346 45.450 45.100 0.006 0.000 0.662 165 G HN 0.426 nan 8.290 nan 0.000 0.527 166 L N 0.047 121.299 121.223 0.048 0.000 2.352 166 L HA 0.648 4.990 4.340 0.003 0.000 0.269 166 L C 1.007 177.919 176.870 0.069 0.000 1.034 166 L CA -1.259 53.623 54.840 0.071 0.000 0.806 166 L CB 0.871 43.005 42.059 0.125 0.000 1.244 166 L HN -0.013 nan 8.230 nan 0.000 0.447 167 R N 0.900 121.422 120.500 0.037 0.000 2.582 167 R HA 0.362 4.703 4.340 0.003 0.000 0.271 167 R C -1.068 175.361 176.300 0.216 0.000 1.078 167 R CA -0.261 55.812 56.100 -0.046 0.000 1.127 167 R CB 0.981 30.997 30.300 -0.473 0.000 1.038 167 R HN 0.364 nan 8.270 nan 0.000 0.500 168 F N 0.046 120.041 119.950 0.075 0.000 2.536 168 F HA 0.534 5.062 4.527 0.002 0.000 0.322 168 F C -0.212 175.733 175.800 0.242 0.000 1.144 168 F CA -0.391 57.711 58.000 0.170 0.000 0.924 168 F CB 1.764 40.848 39.000 0.140 0.000 1.181 168 F HN 0.564 nan 8.300 nan 0.000 0.438 169 G N 3.332 111.908 108.800 -0.373 0.000 2.685 169 G HA2 0.651 4.612 3.960 0.003 0.000 0.298 169 G HA3 0.651 4.612 3.960 0.003 0.000 0.298 169 G C -1.697 172.948 174.900 -0.424 0.000 1.277 169 G CA -0.728 44.293 45.100 -0.132 0.000 0.986 169 G HN 1.015 nan 8.290 nan 0.000 0.487 170 V N -2.060 117.838 119.914 -0.027 0.000 2.656 170 V HA 0.703 4.825 4.120 0.003 0.000 0.307 170 V C -1.093 175.176 176.094 0.292 0.000 1.051 170 V CA -1.295 61.041 62.300 0.059 0.000 0.893 170 V CB 1.177 33.058 31.823 0.096 0.000 0.999 170 V HN 0.806 nan 8.190 nan 0.000 0.426 171 Y N 4.918 125.334 120.300 0.194 0.000 2.323 171 Y HA 0.732 5.283 4.550 0.002 0.000 0.331 171 Y C -1.264 174.812 175.900 0.293 0.000 1.092 171 Y CA -0.719 57.552 58.100 0.285 0.000 1.150 171 Y CB 1.669 40.221 38.460 0.153 0.000 1.200 171 Y HN 0.857 nan 8.280 nan 0.000 0.472 172 Y N 4.253 124.442 120.300 -0.185 0.000 2.421 172 Y HA 0.310 4.861 4.550 0.001 0.000 0.339 172 Y C -0.763 174.945 175.900 -0.320 0.000 0.996 172 Y CA -0.924 57.149 58.100 -0.045 0.000 1.046 172 Y CB 1.943 40.456 38.460 0.089 0.000 1.226 172 Y HN 0.599 nan 8.280 nan 0.000 0.445 173 S N 4.193 119.531 115.700 -0.604 0.000 3.530 173 S HA 0.227 4.699 4.470 0.003 0.000 0.279 173 S C 1.113 175.482 174.600 -0.385 0.000 1.280 173 S CA 0.450 58.411 58.200 -0.399 0.000 0.946 173 S CB -0.642 62.429 63.200 -0.214 0.000 1.501 173 S HN 1.054 nan 8.310 nan 0.000 0.498 174 G N 3.104 111.857 108.800 -0.078 0.000 2.403 174 G HA2 -0.019 3.942 3.960 0.003 0.000 0.216 174 G HA3 -0.019 3.942 3.960 0.003 0.000 0.216 174 G C 1.304 176.157 174.900 -0.079 0.000 1.154 174 G CA 0.509 45.631 45.100 0.037 0.000 0.784 174 G HN 0.719 nan 8.290 nan 0.000 0.538 175 G N -0.366 108.380 108.800 -0.090 0.000 2.484 175 G HA2 0.268 4.229 3.960 0.003 0.000 0.218 175 G HA3 0.268 4.229 3.960 0.003 0.000 0.218 175 G C 0.448 175.206 174.900 -0.237 0.000 1.130 175 G CA 0.143 45.168 45.100 -0.125 0.000 0.784 175 G HN 0.363 nan 8.290 nan 0.000 0.543 176 L N -0.036 120.994 121.223 -0.322 0.000 2.422 176 L HA 0.503 4.844 4.340 0.003 0.000 0.264 176 L C -1.826 174.769 176.870 -0.459 0.000 0.984 176 L CA -0.873 53.680 54.840 -0.479 0.000 0.819 176 L CB 2.879 44.455 42.059 -0.805 0.000 1.330 176 L HN -0.137 nan 8.230 nan 0.000 0.410 177 D N 1.673 121.813 120.400 -0.434 0.000 2.354 177 D HA 0.130 4.771 4.640 0.003 0.000 0.230 177 D C -0.017 176.313 176.300 0.051 0.000 1.361 177 D CA -0.346 53.551 54.000 -0.172 0.000 0.992 177 D CB 0.994 41.842 40.800 0.080 0.000 1.409 177 D HN 0.359 nan 8.370 nan 0.000 0.573 178 W N 2.626 123.960 121.300 0.056 0.000 2.721 178 W HA 0.033 4.693 4.660 0.001 0.000 0.245 178 W C 1.640 178.180 176.519 0.035 0.000 1.276 178 W CA -0.088 57.261 57.345 0.007 0.000 1.342 178 W CB -0.309 29.125 29.460 -0.045 0.000 1.135 178 W HN 0.343 nan 8.180 nan 0.000 0.654 179 R N -0.483 120.179 120.500 0.270 0.000 2.307 179 R HA -0.027 4.315 4.340 0.003 0.000 0.199 179 R C 0.745 176.890 176.300 -0.258 0.000 1.000 179 R CA 0.634 56.733 56.100 -0.000 0.000 1.023 179 R CB -0.778 29.496 30.300 -0.043 0.000 0.908 179 R HN 0.204 nan 8.270 nan 0.000 0.473 180 F N -0.360 119.576 119.950 -0.023 0.000 2.682 180 F HA 0.137 4.667 4.527 0.005 0.000 0.308 180 F C 0.923 176.688 175.800 -0.058 0.000 1.093 180 F CA -0.238 57.720 58.000 -0.071 0.000 1.244 180 F CB 0.539 39.441 39.000 -0.163 0.000 1.052 180 F HN -0.199 nan 8.300 nan 0.000 0.573 181 T N -4.101 110.522 114.554 0.115 0.000 2.883 181 T HA 0.490 4.841 4.350 0.003 0.000 0.296 181 T C 0.617 175.323 174.700 0.010 0.000 1.117 181 T CA 0.108 62.242 62.100 0.057 0.000 1.006 181 T CB 2.082 70.987 68.868 0.061 0.000 1.191 181 T HN -0.006 nan 8.240 nan 0.000 0.508 182 T N -2.613 111.926 114.554 -0.025 0.000 2.989 182 T HA 0.297 4.649 4.350 0.003 0.000 0.250 182 T C 0.403 175.048 174.700 -0.091 0.000 0.981 182 T CA 0.010 62.079 62.100 -0.051 0.000 0.980 182 T CB -0.112 68.734 68.868 -0.036 0.000 1.133 182 T HN 0.633 nan 8.240 nan 0.000 0.489 183 E N 4.257 124.404 120.200 -0.088 0.000 2.313 183 E HA 0.413 4.764 4.350 0.003 0.000 0.276 183 E C -2.429 174.046 176.600 -0.208 0.000 1.031 183 E CA -2.410 53.922 56.400 -0.113 0.000 0.857 183 E CB 0.934 30.600 29.700 -0.057 0.000 1.040 183 E HN 0.260 nan 8.360 nan 0.000 0.408 184 P HA 0.169 nan 4.420 nan 0.000 0.276 184 P C -0.494 176.606 177.300 -0.333 0.000 1.252 184 P CA -0.468 62.416 63.100 -0.360 0.000 0.802 184 P CB 0.721 32.220 31.700 -0.335 0.000 1.035 185 I N 2.502 122.852 120.570 -0.366 0.000 2.396 185 I HA 0.181 4.352 4.170 0.003 0.000 0.289 185 I C 1.751 177.488 176.117 -0.633 0.000 1.056 185 I CA 0.147 61.170 61.300 -0.461 0.000 1.365 185 I CB 0.353 38.102 38.000 -0.417 0.000 1.407 185 I HN 0.449 nan 8.210 nan 0.000 0.509 186 R N 4.254 124.385 120.500 -0.616 0.000 2.257 186 R HA 0.194 4.536 4.340 0.003 0.000 0.195 186 R C -0.548 175.215 176.300 -0.895 0.000 0.921 186 R CA 0.388 55.994 56.100 -0.824 0.000 1.069 186 R CB 0.580 30.483 30.300 -0.662 0.000 1.115 186 R HN 0.450 nan 8.270 nan 0.000 0.571 187 Y N -0.906 119.269 120.300 -0.208 0.000 2.545 187 Y HA 0.293 4.844 4.550 0.003 0.000 0.348 187 Y C -1.888 173.947 175.900 -0.108 0.000 1.002 187 Y CA -2.812 55.303 58.100 0.026 0.000 1.039 187 Y CB 1.553 40.073 38.460 0.099 0.000 1.271 187 Y HN -0.212 nan 8.280 nan 0.000 0.467 188 P HA -0.207 nan 4.420 nan 0.000 0.216 188 P C 0.700 178.046 177.300 0.078 0.000 1.154 188 P CA 1.894 65.110 63.100 0.194 0.000 0.865 188 P CB 0.373 32.199 31.700 0.211 0.000 0.789 189 E N -0.800 119.470 120.200 0.116 0.000 2.204 189 E HA -0.169 4.183 4.350 0.003 0.000 0.195 189 E C 1.581 178.205 176.600 0.041 0.000 0.990 189 E CA 1.033 57.491 56.400 0.097 0.000 0.821 189 E CB -0.967 28.808 29.700 0.125 0.000 0.750 189 E HN 0.312 nan 8.360 nan 0.000 0.477 190 D N 0.028 120.394 120.400 -0.057 0.000 2.221 190 D HA -0.130 4.512 4.640 0.003 0.000 0.204 190 D C 1.602 177.623 176.300 -0.465 0.000 0.982 190 D CA 0.634 54.415 54.000 -0.365 0.000 0.857 190 D CB -0.092 40.502 40.800 -0.343 0.000 0.934 190 D HN 0.235 nan 8.370 nan 0.000 0.475 191 L N 0.817 121.909 121.223 -0.219 0.000 2.362 191 L HA -0.117 4.225 4.340 0.003 0.000 0.219 191 L C 2.266 179.077 176.870 -0.100 0.000 1.134 191 L CA 0.870 55.626 54.840 -0.141 0.000 0.807 191 L CB -0.344 41.697 42.059 -0.029 0.000 0.927 191 L HN 0.052 nan 8.230 nan 0.000 0.447 192 S N -0.616 115.055 115.700 -0.049 0.000 2.515 192 S HA -0.153 4.319 4.470 0.003 0.000 0.231 192 S C 1.419 176.078 174.600 0.098 0.000 0.987 192 S CA 0.847 59.075 58.200 0.048 0.000 0.936 192 S CB -0.205 63.065 63.200 0.117 0.000 0.766 192 S HN 0.687 nan 8.310 nan 0.000 0.528 193 Y N -1.236 119.056 120.300 -0.013 0.000 2.459 193 Y HA 0.551 5.102 4.550 0.002 0.000 0.271 193 Y C 0.307 176.189 175.900 -0.029 0.000 1.063 193 Y CA -1.106 56.982 58.100 -0.021 0.000 1.216 193 Y CB 0.210 38.661 38.460 -0.015 0.000 1.335 193 Y HN 0.113 nan 8.280 nan 0.000 0.550 194 I N 4.580 124.870 120.570 -0.467 0.000 2.224 194 I HA 0.313 4.484 4.170 0.003 0.000 0.293 194 I C -0.442 175.584 176.117 -0.151 0.000 1.155 194 I CA -0.039 61.099 61.300 -0.271 0.000 1.297 194 I CB -0.222 37.555 38.000 -0.372 0.000 1.487 194 I HN 0.143 nan 8.210 nan 0.000 0.564 195 R N 4.635 125.073 120.500 -0.104 0.000 2.836 195 R HA 0.424 4.766 4.340 0.003 0.000 0.269 195 R C -2.038 174.161 176.300 -0.168 0.000 1.010 195 R CA -1.983 54.027 56.100 -0.149 0.000 0.930 195 R CB 0.598 30.815 30.300 -0.138 0.000 1.218 195 R HN -0.052 nan 8.270 nan 0.000 0.473 196 P HA -0.091 nan 4.420 nan 0.000 0.215 196 P C -0.135 177.080 177.300 -0.142 0.000 1.153 196 P CA 1.134 64.037 63.100 -0.330 0.000 0.853 196 P CB 0.302 31.371 31.700 -1.051 0.000 0.788 197 N N -3.357 115.256 118.700 -0.147 0.000 2.946 197 N HA -0.137 4.604 4.740 0.003 0.000 0.223 197 N C 0.176 175.615 175.510 -0.119 0.000 0.850 197 N CA 1.962 54.954 53.050 -0.097 0.000 1.057 197 N CB -2.284 36.170 38.487 -0.054 0.000 1.020 197 N HN 0.359 nan 8.380 nan 0.000 0.616 198 T N -2.932 111.587 114.554 -0.059 0.000 2.874 198 T HA 0.443 4.794 4.350 0.003 0.000 0.281 198 T C 1.257 175.913 174.700 -0.074 0.000 0.994 198 T CA -0.459 61.610 62.100 -0.052 0.000 1.015 198 T CB 0.769 69.695 68.868 0.096 0.000 1.028 198 T HN 0.111 nan 8.240 nan 0.000 0.523 199 Y N -0.156 120.182 120.300 0.062 0.000 2.293 199 Y HA -0.035 4.515 4.550 0.001 0.000 0.291 199 Y C 2.785 178.715 175.900 0.049 0.000 1.137 199 Y CA 1.472 59.598 58.100 0.044 0.000 1.202 199 Y CB -0.206 38.272 38.460 0.030 0.000 0.990 199 Y HN 0.886 nan 8.280 nan 0.000 0.537 200 E N -0.195 120.139 120.200 0.223 0.000 2.058 200 E HA -0.320 4.031 4.350 0.003 0.000 0.194 200 E C 1.995 178.682 176.600 0.144 0.000 0.997 200 E CA 1.597 58.111 56.400 0.189 0.000 0.801 200 E CB -0.491 29.338 29.700 0.214 0.000 0.746 200 E HN 0.557 nan 8.360 nan 0.000 0.450 201 Y N 0.740 121.015 120.300 -0.041 0.000 2.181 201 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 201 Y C 2.112 177.938 175.900 -0.124 0.000 1.146 201 Y CA 1.662 59.602 58.100 -0.267 0.000 1.164 201 Y CB -0.646 37.485 38.460 -0.548 0.000 0.982 201 Y HN 0.180 nan 8.280 nan 0.000 0.515 202 A N 0.168 122.908 122.820 -0.134 0.000 1.917 202 A HA -0.238 4.083 4.320 0.003 0.000 0.219 202 A C 1.963 179.504 177.584 -0.071 0.000 1.182 202 A CA 2.195 54.144 52.037 -0.148 0.000 0.633 202 A CB -0.910 18.099 19.000 0.015 0.000 0.819 202 A HN 0.532 nan 8.150 nan 0.000 0.448 203 D N -1.889 118.514 120.400 0.004 0.000 2.117 203 D HA -0.144 4.498 4.640 0.003 0.000 0.197 203 D C 1.706 178.024 176.300 0.030 0.000 0.987 203 D CA 1.560 55.589 54.000 0.047 0.000 0.829 203 D CB -0.496 40.342 40.800 0.062 0.000 0.961 203 D HN 0.598 nan 8.370 nan 0.000 0.460 204 Y N 1.526 121.718 120.300 -0.180 0.000 2.165 204 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 204 Y C 2.196 177.954 175.900 -0.236 0.000 1.155 204 Y CA 1.818 59.795 58.100 -0.205 0.000 1.164 204 Y CB -0.417 37.946 38.460 -0.163 0.000 0.978 204 Y HN -0.050 nan 8.280 nan 0.000 0.513 205 A N -0.558 122.009 122.820 -0.420 0.000 1.873 205 A HA -0.215 4.106 4.320 0.003 0.000 0.215 205 A C 2.163 179.743 177.584 -0.006 0.000 1.186 205 A CA 1.570 53.371 52.037 -0.393 0.000 0.616 205 A CB -1.623 16.844 19.000 -0.888 0.000 0.823 205 A HN 0.707 nan 8.150 nan 0.000 0.442 206 Y N 1.069 121.407 120.300 0.064 0.000 2.097 206 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 206 Y C 2.222 178.057 175.900 -0.108 0.000 1.152 206 Y CA 2.388 60.556 58.100 0.113 0.000 1.136 206 Y CB -0.269 38.223 38.460 0.054 0.000 0.975 206 Y HN 0.261 nan 8.280 nan 0.000 0.498 207 K N -0.214 120.060 120.400 -0.211 0.000 2.097 207 K HA -0.215 4.107 4.320 0.003 0.000 0.206 207 K C 2.125 178.510 176.600 -0.359 0.000 1.049 207 K CA 1.819 57.830 56.287 -0.461 0.000 0.933 207 K CB -0.241 31.779 32.500 -0.800 0.000 0.717 207 K HN 0.545 nan 8.250 nan 0.000 0.442 208 Q N 0.307 119.924 119.800 -0.306 0.000 2.123 208 Q HA -0.070 4.271 4.340 0.003 0.000 0.199 208 Q C 2.186 178.096 176.000 -0.149 0.000 0.966 208 Q CA 0.965 56.749 55.803 -0.032 0.000 0.845 208 Q CB 0.136 28.866 28.738 -0.012 0.000 0.907 208 Q HN 0.106 nan 8.270 nan 0.000 0.439 209 V N 0.760 120.465 119.914 -0.348 0.000 2.548 209 V HA -0.221 3.901 4.120 0.003 0.000 0.249 209 V C 2.227 178.177 176.094 -0.240 0.000 1.055 209 V CA 1.112 63.225 62.300 -0.312 0.000 1.065 209 V CB -0.349 31.345 31.823 -0.216 0.000 0.681 209 V HN 0.400 nan 8.190 nan 0.000 0.462 210 M N -0.295 119.103 119.600 -0.336 0.000 2.117 210 M HA -0.183 4.299 4.480 0.003 0.000 0.262 210 M C 2.207 178.436 176.300 -0.118 0.000 1.065 210 M CA 1.716 56.815 55.300 -0.335 0.000 1.114 210 M CB -1.012 31.209 32.600 -0.631 0.000 1.361 210 M HN 0.497 nan 8.290 nan 0.000 0.408 211 E N 0.463 120.643 120.200 -0.034 0.000 2.077 211 E HA -0.172 4.180 4.350 0.003 0.000 0.193 211 E C 2.122 178.706 176.600 -0.027 0.000 0.989 211 E CA 0.916 57.372 56.400 0.094 0.000 0.800 211 E CB 0.008 29.929 29.700 0.368 0.000 0.746 211 E HN 0.455 nan 8.360 nan 0.000 0.452 212 L N 0.251 121.409 121.223 -0.108 0.000 2.083 212 L HA -0.182 4.160 4.340 0.003 0.000 0.209 212 L C 2.522 179.383 176.870 -0.015 0.000 1.083 212 L CA 0.683 55.430 54.840 -0.156 0.000 0.752 212 L CB -0.332 41.592 42.059 -0.225 0.000 0.899 212 L HN 0.110 nan 8.230 nan 0.000 0.433 213 V N -0.262 119.658 119.914 0.010 0.000 2.307 213 V HA -0.281 3.841 4.120 0.003 0.000 0.245 213 V C 2.111 178.272 176.094 0.112 0.000 1.045 213 V CA 1.934 64.311 62.300 0.128 0.000 1.024 213 V CB -0.460 31.480 31.823 0.194 0.000 0.651 213 V HN 0.423 nan 8.190 nan 0.000 0.449 214 D N -0.056 120.390 120.400 0.077 0.000 2.144 214 D HA -0.099 4.542 4.640 0.003 0.000 0.199 214 D C 2.092 178.338 176.300 -0.089 0.000 0.984 214 D CA 1.237 55.264 54.000 0.046 0.000 0.834 214 D CB -0.123 40.717 40.800 0.066 0.000 0.955 214 D HN 0.348 nan 8.370 nan 0.000 0.465 215 L N -1.192 119.868 121.223 -0.272 0.000 2.127 215 L HA -0.064 4.278 4.340 0.003 0.000 0.203 215 L C 1.544 178.016 176.870 -0.664 0.000 1.080 215 L CA 0.864 55.343 54.840 -0.602 0.000 0.768 215 L CB -0.138 41.259 42.059 -1.103 0.000 0.924 215 L HN 0.075 nan 8.230 nan 0.000 0.444 216 Y N -2.214 118.122 120.300 0.060 0.000 2.453 216 Y HA 0.278 4.829 4.550 0.002 0.000 0.247 216 Y C 0.455 176.439 175.900 0.140 0.000 1.124 216 Y CA -1.022 57.129 58.100 0.084 0.000 1.243 216 Y CB 0.570 39.107 38.460 0.128 0.000 1.213 216 Y HN -0.178 nan 8.280 nan 0.000 0.523 217 L N 2.318 123.675 121.223 0.224 0.000 3.965 217 L HA -0.199 4.143 4.340 0.003 0.000 0.499 217 L C -2.737 174.373 176.870 0.401 0.000 1.194 217 L CA -0.612 54.386 54.840 0.263 0.000 0.707 217 L CB -1.150 40.961 42.059 0.086 0.000 1.414 217 L HN -0.022 nan 8.230 nan 0.000 0.802 218 P HA 0.088 nan 4.420 nan 0.000 0.269 218 P C 0.472 178.154 177.300 0.638 0.000 1.215 218 P CA -0.026 63.394 63.100 0.534 0.000 0.780 218 P CB 0.488 32.421 31.700 0.388 0.000 0.898 219 D N -0.193 120.523 120.400 0.527 0.000 2.323 219 D HA 0.039 4.681 4.640 0.003 0.000 0.209 219 D C 0.154 176.814 176.300 0.601 0.000 0.973 219 D CA 1.052 55.371 54.000 0.532 0.000 0.874 219 D CB 0.348 41.288 40.800 0.235 0.000 0.930 219 D HN 0.091 nan 8.370 nan 0.000 0.521 220 V N 1.326 121.537 119.914 0.495 0.000 2.808 220 V HA 0.297 4.418 4.120 0.003 0.000 0.308 220 V C -0.533 175.765 176.094 0.339 0.000 1.099 220 V CA -0.781 61.792 62.300 0.454 0.000 0.920 220 V CB 2.856 34.972 31.823 0.488 0.000 1.014 220 V HN -0.106 nan 8.190 nan 0.000 0.425 221 L N 3.393 124.772 121.223 0.260 0.000 2.294 221 L HA 0.467 4.809 4.340 0.003 0.000 0.283 221 L C -1.207 175.891 176.870 0.379 0.000 1.015 221 L CA -0.090 54.891 54.840 0.235 0.000 0.831 221 L CB 1.424 43.518 42.059 0.060 0.000 1.217 221 L HN 0.760 nan 8.230 nan 0.000 0.420 222 W N 4.975 126.363 121.300 0.147 0.000 2.394 222 W HA 0.313 4.974 4.660 0.002 0.000 0.312 222 W C 0.289 176.677 176.519 -0.217 0.000 0.981 222 W CA -0.426 56.954 57.345 0.059 0.000 1.519 222 W CB 1.121 30.721 29.460 0.232 0.000 1.304 222 W HN 0.459 nan 8.180 nan 0.000 0.412 223 N N 2.768 121.173 118.700 -0.491 0.000 2.467 223 N HA 0.168 4.910 4.740 0.003 0.000 0.262 223 N C -1.056 174.178 175.510 -0.460 0.000 1.234 223 N CA 0.556 53.193 53.050 -0.688 0.000 0.952 223 N CB 0.963 38.477 38.487 -1.622 0.000 1.158 223 N HN 0.305 nan 8.380 nan 0.000 0.463 224 D N 0.986 121.184 120.400 -0.337 0.000 2.645 224 D HA 0.360 5.002 4.640 0.003 0.000 0.228 224 D C -0.353 175.912 176.300 -0.059 0.000 1.148 224 D CA -0.149 53.795 54.000 -0.093 0.000 0.860 224 D CB 0.811 41.654 40.800 0.072 0.000 1.548 224 D HN 0.488 nan 8.370 nan 0.000 0.460 225 M N 0.735 120.347 119.600 0.020 0.000 2.818 225 M HA -0.096 4.385 4.480 0.003 0.000 0.204 225 M C 0.571 176.868 176.300 -0.006 0.000 0.552 225 M CA 1.196 56.505 55.300 0.016 0.000 0.687 225 M CB -2.650 29.925 32.600 -0.042 0.000 2.512 225 M HN 0.903 nan 8.290 nan 0.000 0.563 226 G N -0.508 108.290 108.800 -0.004 0.000 2.781 226 G HA2 -0.162 3.800 3.960 0.003 0.000 0.683 226 G HA3 -0.162 3.800 3.960 0.003 0.000 0.683 226 G C -0.764 174.246 174.900 0.183 0.000 1.390 226 G CA -0.176 44.969 45.100 0.075 0.000 0.850 226 G HN 0.720 nan 8.290 nan 0.000 0.557 227 W N 1.906 123.252 121.300 0.077 0.000 2.606 227 W HA 0.563 5.225 4.660 0.003 0.000 0.332 227 W C -1.896 174.700 176.519 0.128 0.000 1.052 227 W CA -1.879 55.555 57.345 0.149 0.000 1.223 227 W CB 2.026 31.652 29.460 0.278 0.000 1.383 227 W HN 0.602 nan 8.180 nan 0.000 0.524 228 P HA -0.128 nan 4.420 nan 0.000 0.262 228 P C 0.427 177.765 177.300 0.062 0.000 1.182 228 P CA 0.772 63.799 63.100 -0.121 0.000 0.761 228 P CB 0.909 32.498 31.700 -0.185 0.000 0.795 229 E N 3.995 124.233 120.200 0.063 0.000 2.070 229 E HA -0.237 4.115 4.350 0.003 0.000 0.197 229 E C 1.415 178.082 176.600 0.110 0.000 1.004 229 E CA 1.900 58.359 56.400 0.098 0.000 0.805 229 E CB -0.347 29.382 29.700 0.049 0.000 0.744 229 E HN 0.398 nan 8.360 nan 0.000 0.451 230 K N -1.409 119.018 120.400 0.045 0.000 2.442 230 K HA -0.015 4.306 4.320 0.003 0.000 0.198 230 K C 1.608 178.296 176.600 0.148 0.000 1.044 230 K CA 0.900 57.226 56.287 0.065 0.000 0.948 230 K CB 0.046 32.496 32.500 -0.083 0.000 0.762 230 K HN 0.228 nan 8.250 nan 0.000 0.472 231 G N 0.223 109.144 108.800 0.201 0.000 3.159 231 G HA2 -0.026 3.935 3.960 0.003 0.000 0.232 231 G HA3 -0.026 3.935 3.960 0.003 0.000 0.232 231 G C 0.893 176.085 174.900 0.488 0.000 1.116 231 G CA -0.286 45.022 45.100 0.348 0.000 0.767 231 G HN 0.079 nan 8.290 nan 0.000 0.547 232 K N 0.615 121.274 120.400 0.432 0.000 2.103 232 K HA -0.084 4.238 4.320 0.003 0.000 0.207 232 K C 2.110 178.853 176.600 0.239 0.000 1.048 232 K CA 1.084 57.575 56.287 0.341 0.000 0.930 232 K CB 0.077 32.746 32.500 0.283 0.000 0.716 232 K HN 0.089 nan 8.250 nan 0.000 0.444 233 E N 1.035 121.363 120.200 0.214 0.000 2.204 233 E HA -0.163 4.188 4.350 0.003 0.000 0.195 233 E C 1.390 178.043 176.600 0.088 0.000 0.990 233 E CA 0.990 57.489 56.400 0.166 0.000 0.821 233 E CB -0.153 29.635 29.700 0.145 0.000 0.750 233 E HN 0.308 nan 8.360 nan 0.000 0.477 234 D N 0.514 120.954 120.400 0.067 0.000 2.218 234 D HA -0.122 4.519 4.640 0.003 0.000 0.204 234 D C 1.993 178.243 176.300 -0.085 0.000 0.976 234 D CA 0.453 54.456 54.000 0.004 0.000 0.853 234 D CB -0.209 40.524 40.800 -0.111 0.000 0.939 234 D HN 0.234 nan 8.370 nan 0.000 0.481 235 L N 0.365 121.400 121.223 -0.313 0.000 2.275 235 L HA -0.106 4.235 4.340 0.003 0.000 0.215 235 L C 2.231 178.550 176.870 -0.919 0.000 1.119 235 L CA 0.833 55.171 54.840 -0.838 0.000 0.790 235 L CB -0.241 41.142 42.059 -1.126 0.000 0.919 235 L HN -0.032 nan 8.230 nan 0.000 0.443 236 K N -0.439 119.490 120.400 -0.784 0.000 2.097 236 K HA -0.169 4.153 4.320 0.003 0.000 0.206 236 K C 2.009 178.171 176.600 -0.730 0.000 1.049 236 K CA 1.570 57.213 56.287 -1.074 0.000 0.933 236 K CB -0.167 31.484 32.500 -1.415 0.000 0.717 236 K HN 0.235 nan 8.250 nan 0.000 0.442 237 Y N 0.580 120.673 120.300 -0.344 0.000 2.286 237 Y HA -0.078 4.474 4.550 0.004 0.000 0.293 237 Y C 2.162 178.007 175.900 -0.093 0.000 1.124 237 Y CA 0.550 58.550 58.100 -0.167 0.000 1.178 237 Y CB -0.179 38.209 38.460 -0.120 0.000 1.010 237 Y HN -0.024 nan 8.280 nan 0.000 0.536 238 L N -0.988 120.218 121.223 -0.028 0.000 2.056 238 L HA -0.191 4.151 4.340 0.003 0.000 0.207 238 L C 2.074 178.922 176.870 -0.036 0.000 1.078 238 L CA 1.414 56.204 54.840 -0.085 0.000 0.749 238 L CB -0.379 41.523 42.059 -0.262 0.000 0.901 238 L HN 0.222 nan 8.230 nan 0.000 0.433 239 F N -0.475 119.256 119.950 -0.366 0.000 2.102 239 F HA -0.261 4.268 4.527 0.003 0.000 0.298 239 F C 2.644 178.149 175.800 -0.491 0.000 1.105 239 F CA 0.396 58.045 58.000 -0.585 0.000 1.239 239 F CB -0.440 38.198 39.000 -0.602 0.000 0.991 239 F HN 0.235 nan 8.300 nan 0.000 0.474 240 A N -0.099 122.689 122.820 -0.055 0.000 1.877 240 A HA -0.292 4.029 4.320 0.003 0.000 0.216 240 A C 1.902 179.566 177.584 0.133 0.000 1.186 240 A CA 1.640 53.707 52.037 0.049 0.000 0.620 240 A CB -1.511 17.505 19.000 0.027 0.000 0.822 240 A HN 0.512 nan 8.150 nan 0.000 0.443 241 Y N -1.087 119.227 120.300 0.022 0.000 2.081 241 Y HA -0.336 4.216 4.550 0.003 0.000 0.280 241 Y C 2.286 178.233 175.900 0.077 0.000 1.163 241 Y CA 2.285 60.419 58.100 0.057 0.000 1.135 241 Y CB -0.738 37.751 38.460 0.049 0.000 0.970 241 Y HN 0.474 nan 8.280 nan 0.000 0.498 242 Y N -0.921 119.410 120.300 0.052 0.000 2.114 242 Y HA -0.354 4.197 4.550 0.003 0.000 0.284 242 Y C 2.051 177.922 175.900 -0.049 0.000 1.143 242 Y CA 1.991 60.055 58.100 -0.059 0.000 1.135 242 Y CB -0.790 37.564 38.460 -0.176 0.000 0.980 242 Y HN 0.149 nan 8.280 nan 0.000 0.499 243 Y N 0.723 120.875 120.300 -0.247 0.000 2.274 243 Y HA -0.212 4.340 4.550 0.004 0.000 0.290 243 Y C 2.281 178.123 175.900 -0.097 0.000 1.145 243 Y CA 1.130 58.978 58.100 -0.420 0.000 1.203 243 Y CB -0.993 37.017 38.460 -0.750 0.000 0.984 243 Y HN 0.290 nan 8.280 nan 0.000 0.533 244 N N 0.226 119.015 118.700 0.148 0.000 2.309 244 N HA -0.110 4.632 4.740 0.003 0.000 0.182 244 N C 1.509 177.026 175.510 0.012 0.000 1.018 244 N CA 1.055 54.182 53.050 0.128 0.000 0.876 244 N CB -0.139 38.401 38.487 0.088 0.000 0.972 244 N HN 0.395 nan 8.380 nan 0.000 0.434 245 K N -0.923 119.430 120.400 -0.080 0.000 2.243 245 K HA -0.014 4.308 4.320 0.003 0.000 0.201 245 K C 0.129 176.738 176.600 0.016 0.000 1.051 245 K CA 0.610 56.845 56.287 -0.087 0.000 0.970 245 K CB 0.218 32.612 32.500 -0.177 0.000 0.755 245 K HN 0.092 nan 8.250 nan 0.000 0.465 246 H N -0.378 118.607 119.070 -0.142 0.000 2.699 246 H HA 0.213 4.771 4.556 0.002 0.000 0.256 246 H C -2.631 172.630 175.328 -0.112 0.000 1.376 246 H CA -2.638 53.328 56.048 -0.136 0.000 1.549 246 H CB 0.982 30.614 29.762 -0.217 0.000 1.686 246 H HN -0.144 nan 8.280 nan 0.000 0.550 247 P HA -0.120 nan 4.420 nan 0.000 0.218 247 P C 0.987 178.330 177.300 0.072 0.000 1.148 247 P CA 1.009 64.188 63.100 0.130 0.000 0.822 247 P CB 0.550 32.373 31.700 0.205 0.000 0.784 248 E N -0.395 119.818 120.200 0.021 0.000 2.512 248 E HA 0.099 4.451 4.350 0.003 0.000 0.195 248 E C 1.290 177.809 176.600 -0.135 0.000 1.083 248 E CA 0.172 56.608 56.400 0.060 0.000 0.873 248 E CB -0.669 29.192 29.700 0.269 0.000 0.897 248 E HN 0.189 nan 8.360 nan 0.000 0.514 249 G N 0.956 109.362 108.800 -0.656 0.000 2.651 249 G HA2 0.316 4.277 3.960 0.003 0.000 0.260 249 G HA3 0.316 4.277 3.960 0.003 0.000 0.260 249 G C -0.083 174.928 174.900 0.186 0.000 1.216 249 G CA 0.022 44.892 45.100 -0.383 0.000 0.913 249 G HN 0.184 nan 8.290 nan 0.000 0.535 250 S N -2.327 113.644 115.700 0.451 0.000 2.570 250 S HA 0.688 5.159 4.470 0.003 0.000 0.270 250 S C -0.818 173.965 174.600 0.305 0.000 1.149 250 S CA -0.215 58.201 58.200 0.360 0.000 0.837 250 S CB 1.568 64.831 63.200 0.105 0.000 1.124 250 S HN 1.863 nan 8.310 nan 0.000 0.465 251 V N 0.060 120.014 119.914 0.067 0.000 2.876 251 V HA 0.787 4.908 4.120 0.003 0.000 0.312 251 V C -0.266 175.573 176.094 -0.425 0.000 1.085 251 V CA -0.922 61.319 62.300 -0.097 0.000 0.945 251 V CB 1.529 33.040 31.823 -0.520 0.000 1.017 251 V HN 1.179 nan 8.190 nan 0.000 0.428 252 N N 2.269 120.683 118.700 -0.476 0.000 2.385 252 N HA 0.250 4.991 4.740 0.003 0.000 0.291 252 N C 0.087 175.314 175.510 -0.471 0.000 1.298 252 N CA 0.330 52.681 53.050 -1.164 0.000 0.955 252 N CB 0.153 37.801 38.487 -1.398 0.000 1.096 252 N HN 0.912 nan 8.380 nan 0.000 0.543 253 D N -2.309 117.719 120.400 -0.621 0.000 2.670 253 D HA 0.138 4.780 4.640 0.003 0.000 0.255 253 D C -0.181 175.922 176.300 -0.328 0.000 1.286 253 D CA -0.256 53.498 54.000 -0.410 0.000 0.830 253 D CB -0.270 40.011 40.800 -0.863 0.000 1.065 253 D HN 0.491 nan 8.370 nan 0.000 0.486 254 R N -0.085 120.151 120.500 -0.439 0.000 2.700 254 R HA 0.240 4.582 4.340 0.003 0.000 0.377 254 R C -0.058 176.060 176.300 -0.304 0.000 1.130 254 R CA -0.288 55.580 56.100 -0.388 0.000 1.055 254 R CB 0.001 30.004 30.300 -0.494 0.000 1.387 254 R HN 0.156 nan 8.270 nan 0.000 0.580 255 W N -0.338 120.960 121.300 -0.003 0.000 2.872 255 W HA 0.257 4.918 4.660 0.001 0.000 0.266 255 W C 1.362 177.943 176.519 0.103 0.000 1.276 255 W CA 0.420 57.831 57.345 0.109 0.000 1.471 255 W CB 0.447 29.965 29.460 0.097 0.000 1.071 255 W HN 0.280 nan 8.180 nan 0.000 0.619 256 G N 1.260 110.200 108.800 0.233 0.000 2.198 256 G HA2 -0.133 3.828 3.960 0.003 0.000 0.257 256 G HA3 -0.133 3.828 3.960 0.003 0.000 0.257 256 G C -0.182 174.756 174.900 0.063 0.000 1.042 256 G CA 0.218 45.395 45.100 0.127 0.000 0.791 256 G HN 0.511 nan 8.290 nan 0.000 0.502 257 V N -4.661 115.260 119.914 0.012 0.000 3.126 257 V HA 0.878 5.000 4.120 0.003 0.000 0.314 257 V C -0.726 175.146 176.094 -0.370 0.000 1.138 257 V CA -1.358 60.761 62.300 -0.302 0.000 1.034 257 V CB 1.301 32.818 31.823 -0.511 0.000 1.075 257 V HN -0.048 nan 8.190 nan 0.000 0.442 258 P HA -0.075 nan 4.420 nan 0.000 0.217 258 P C 0.178 177.330 177.300 -0.246 0.000 1.148 258 P CA 1.533 64.344 63.100 -0.482 0.000 0.828 258 P CB -0.151 31.144 31.700 -0.676 0.000 0.783 259 H N -0.396 118.503 119.070 -0.285 0.000 2.472 259 H HA 0.410 4.967 4.556 0.002 0.000 0.335 259 H C -0.613 174.699 175.328 -0.027 0.000 1.136 259 H CA -0.565 55.405 56.048 -0.131 0.000 1.264 259 H CB 0.467 30.338 29.762 0.181 0.000 1.486 259 H HN 0.056 nan 8.280 nan 0.000 0.517 260 W N 3.775 124.542 121.300 -0.889 0.000 3.298 260 W HA 0.218 4.879 4.660 0.002 0.000 0.302 260 W C -1.293 174.793 176.519 -0.721 0.000 1.255 260 W CA -0.615 56.306 57.345 -0.706 0.000 1.196 260 W CB 0.680 29.910 29.460 -0.384 0.000 1.364 260 W HN 0.454 nan 8.180 nan 0.000 0.566 261 D N 1.098 121.401 120.400 -0.163 0.000 2.324 261 D HA 0.107 4.749 4.640 0.003 0.000 0.212 261 D C 0.187 176.701 176.300 0.356 0.000 0.984 261 D CA 1.230 55.229 54.000 -0.002 0.000 0.885 261 D CB 0.805 41.644 40.800 0.066 0.000 0.996 261 D HN 0.238 nan 8.370 nan 0.000 0.505 262 F N -0.552 119.566 119.950 0.279 0.000 2.613 262 F HA 0.540 5.069 4.527 0.002 0.000 0.310 262 F C -0.440 175.353 175.800 -0.012 0.000 1.085 262 F CA -1.363 56.786 58.000 0.248 0.000 0.945 262 F CB 1.352 40.404 39.000 0.087 0.000 1.298 262 F HN -0.522 nan 8.300 nan 0.000 0.455 263 K N 0.972 121.392 120.400 0.033 0.000 2.090 263 K HA 0.636 4.957 4.320 0.003 0.000 0.250 263 K C -0.504 176.198 176.600 0.171 0.000 1.004 263 K CA -0.585 55.529 56.287 -0.288 0.000 0.919 263 K CB 1.776 34.039 32.500 -0.394 0.000 1.045 263 K HN 0.917 nan 8.250 nan 0.000 0.471 264 T N -2.018 112.552 114.554 0.027 0.000 2.893 264 T HA 0.780 5.132 4.350 0.003 0.000 0.291 264 T C -0.849 173.998 174.700 0.244 0.000 1.028 264 T CA -0.991 61.253 62.100 0.241 0.000 0.995 264 T CB 1.905 70.833 68.868 0.100 0.000 1.051 264 T HN 0.600 nan 8.240 nan 0.000 0.470 265 A N 1.662 124.724 122.820 0.403 0.000 2.556 265 A HA 0.856 5.177 4.320 0.003 0.000 0.294 265 A C -1.006 176.822 177.584 0.407 0.000 1.091 265 A CA -0.958 51.305 52.037 0.377 0.000 0.704 265 A CB 1.601 20.861 19.000 0.433 0.000 1.300 265 A HN 0.903 nan 8.150 nan 0.000 0.406 266 E N -0.626 119.794 120.200 0.367 0.000 2.433 266 E HA 0.400 4.752 4.350 0.003 0.000 0.273 266 E C -0.397 176.545 176.600 0.570 0.000 0.950 266 E CA -0.844 55.749 56.400 0.321 0.000 0.796 266 E CB 0.972 30.912 29.700 0.400 0.000 1.330 266 E HN 0.561 nan 8.360 nan 0.000 0.455 267 Y N 1.313 122.019 120.300 0.676 0.000 2.002 267 Y HA -0.325 4.226 4.550 0.003 0.000 0.268 267 Y C 2.540 178.644 175.900 0.340 0.000 1.177 267 Y CA 2.410 60.797 58.100 0.478 0.000 1.111 267 Y CB -0.627 38.029 38.460 0.327 0.000 0.952 267 Y HN 0.688 nan 8.280 nan 0.000 0.491 268 H N -1.337 117.948 119.070 0.360 0.000 2.559 268 H HA 0.190 4.748 4.556 0.002 0.000 0.273 268 H C -0.399 175.032 175.328 0.172 0.000 1.000 268 H CA 0.962 57.130 56.048 0.201 0.000 1.195 268 H CB -0.715 29.115 29.762 0.113 0.000 1.368 268 H HN 0.162 nan 8.280 nan 0.000 0.592 269 V N 2.503 122.195 119.914 -0.369 0.000 2.524 269 V HA 0.141 4.263 4.120 0.003 0.000 0.297 269 V C -0.127 175.945 176.094 -0.037 0.000 1.035 269 V CA -0.809 61.285 62.300 -0.344 0.000 0.867 269 V CB 1.550 33.012 31.823 -0.600 0.000 1.004 269 V HN 0.421 nan 8.190 nan 0.000 0.426 270 N N 2.214 120.891 118.700 -0.038 0.000 2.828 270 N HA -0.253 4.489 4.740 0.003 0.000 0.248 270 N C -0.251 175.201 175.510 -0.097 0.000 1.044 270 N CA 1.000 54.019 53.050 -0.051 0.000 0.851 270 N CB -1.126 37.332 38.487 -0.048 0.000 1.136 270 N HN 0.776 nan 8.380 nan 0.000 0.572 271 Y N 3.303 123.568 120.300 -0.059 0.000 2.587 271 Y HA 0.193 4.744 4.550 0.002 0.000 0.344 271 Y C -1.348 174.406 175.900 -0.243 0.000 1.061 271 Y CA -1.185 56.842 58.100 -0.122 0.000 1.370 271 Y CB 0.578 39.056 38.460 0.030 0.000 1.163 271 Y HN 0.067 nan 8.280 nan 0.000 0.527 272 P HA 0.132 nan 4.420 nan 0.000 0.272 272 P C 0.240 177.441 177.300 -0.165 0.000 1.223 272 P CA -0.049 62.761 63.100 -0.484 0.000 0.784 272 P CB 1.543 32.774 31.700 -0.782 0.000 0.923 273 G N 0.161 108.916 108.800 -0.076 0.000 2.719 273 G HA2 0.040 4.002 3.960 0.003 0.000 0.211 273 G HA3 0.040 4.002 3.960 0.003 0.000 0.211 273 G C 0.251 175.147 174.900 -0.006 0.000 1.140 273 G CA 0.401 45.507 45.100 0.010 0.000 0.790 273 G HN 0.607 nan 8.290 nan 0.000 0.529 274 D N -1.623 118.742 120.400 -0.057 0.000 3.009 274 D HA 0.306 4.948 4.640 0.003 0.000 0.318 274 D C -0.575 175.676 176.300 -0.081 0.000 1.273 274 D CA -0.776 53.201 54.000 -0.038 0.000 1.001 274 D CB 0.204 40.984 40.800 -0.033 0.000 1.411 274 D HN -0.122 nan 8.370 nan 0.000 0.577 275 L N 1.879 123.069 121.223 -0.055 0.000 2.456 275 L HA 0.348 4.690 4.340 0.003 0.000 0.277 275 L C -1.699 175.090 176.870 -0.136 0.000 1.124 275 L CA -1.140 53.661 54.840 -0.065 0.000 0.880 275 L CB -0.203 41.840 42.059 -0.028 0.000 1.192 275 L HN 0.263 nan 8.230 nan 0.000 0.463 276 P HA 0.259 nan 4.420 nan 0.000 0.281 276 P C 0.616 177.711 177.300 -0.342 0.000 1.264 276 P CA -0.576 62.267 63.100 -0.429 0.000 0.824 276 P CB 1.183 32.318 31.700 -0.942 0.000 1.092 277 G N -0.265 108.395 108.800 -0.233 0.000 3.233 277 G HA2 0.245 4.207 3.960 0.003 0.000 0.227 277 G HA3 0.245 4.207 3.960 0.003 0.000 0.227 277 G C -0.367 174.580 174.900 0.079 0.000 1.175 277 G CA 0.047 45.128 45.100 -0.031 0.000 0.781 277 G HN 0.569 nan 8.290 nan 0.000 0.542 278 Y N -2.484 117.934 120.300 0.197 0.000 2.605 278 Y HA 0.785 5.336 4.550 0.003 0.000 0.343 278 Y C -0.233 175.890 175.900 0.371 0.000 1.036 278 Y CA -2.725 55.541 58.100 0.277 0.000 1.065 278 Y CB 0.986 39.674 38.460 0.380 0.000 1.288 278 Y HN -0.170 nan 8.280 nan 0.000 0.481 279 K N 2.958 123.692 120.400 0.558 0.000 2.298 279 K HA 0.316 4.638 4.320 0.003 0.000 0.280 279 K C -1.094 175.944 176.600 0.731 0.000 1.032 279 K CA -0.337 56.242 56.287 0.486 0.000 0.958 279 K CB 0.278 33.013 32.500 0.391 0.000 0.978 279 K HN 0.807 nan 8.250 nan 0.000 0.472 280 W N 2.164 123.674 121.300 0.350 0.000 3.038 280 W HA 0.585 5.247 4.660 0.002 0.000 0.347 280 W C -1.354 175.361 176.519 0.326 0.000 1.219 280 W CA -0.857 56.714 57.345 0.375 0.000 1.142 280 W CB 0.658 30.290 29.460 0.288 0.000 1.484 280 W HN 0.635 nan 8.180 nan 0.000 0.586 281 E N 1.226 121.683 120.200 0.428 0.000 2.278 281 E HA 0.384 4.735 4.350 0.003 0.000 0.272 281 E C -2.273 174.591 176.600 0.440 0.000 0.890 281 E CA -0.650 55.878 56.400 0.213 0.000 0.770 281 E CB 2.567 32.510 29.700 0.406 0.000 1.212 281 E HN 0.300 nan 8.360 nan 0.000 0.415 282 F N 3.244 123.269 119.950 0.126 0.000 2.408 282 F HA 0.467 4.996 4.527 0.003 0.000 0.344 282 F C -0.355 175.608 175.800 0.271 0.000 1.112 282 F CA 0.017 58.206 58.000 0.315 0.000 1.096 282 F CB 1.740 40.933 39.000 0.321 0.000 1.129 282 F HN 0.302 nan 8.300 nan 0.000 0.486 283 T N 6.507 120.850 114.554 -0.352 0.000 2.893 283 T HA 0.797 5.148 4.350 0.003 0.000 0.291 283 T C -1.114 173.321 174.700 -0.442 0.000 1.028 283 T CA -0.603 61.390 62.100 -0.179 0.000 0.995 283 T CB 0.970 70.003 68.868 0.275 0.000 1.051 283 T HN 0.979 nan 8.240 nan 0.000 0.470 284 R N 1.368 121.775 120.500 -0.155 0.000 2.741 284 R HA 0.708 5.049 4.340 0.003 0.000 0.276 284 R C -0.356 175.876 176.300 -0.114 0.000 1.028 284 R CA -1.203 54.827 56.100 -0.116 0.000 0.865 284 R CB 0.360 30.543 30.300 -0.195 0.000 1.268 284 R HN 0.775 nan 8.270 nan 0.000 0.475 285 G N 0.203 108.759 108.800 -0.406 0.000 2.522 285 G HA2 0.401 4.362 3.960 0.003 0.000 0.304 285 G HA3 0.401 4.362 3.960 0.003 0.000 0.304 285 G C 0.556 175.356 174.900 -0.167 0.000 1.210 285 G CA -1.119 43.747 45.100 -0.391 0.000 0.960 285 G HN 0.548 nan 8.290 nan 0.000 0.497 286 I N 0.221 120.719 120.570 -0.121 0.000 2.315 286 I HA 0.028 4.200 4.170 0.003 0.000 0.248 286 I C 1.889 177.971 176.117 -0.059 0.000 1.117 286 I CA 1.215 62.482 61.300 -0.054 0.000 1.404 286 I CB -0.158 37.821 38.000 -0.034 0.000 1.071 286 I HN 0.510 nan 8.210 nan 0.000 0.419 287 G N -0.281 108.453 108.800 -0.110 0.000 3.008 287 G HA2 0.458 4.420 3.960 0.003 0.000 0.181 287 G HA3 0.458 4.420 3.960 0.003 0.000 0.181 287 G C 0.359 175.179 174.900 -0.134 0.000 1.309 287 G CA -0.502 44.547 45.100 -0.085 0.000 1.009 287 G HN 0.049 nan 8.290 nan 0.000 0.584 288 L N 0.009 121.162 121.223 -0.117 0.000 2.529 288 L HA 0.260 4.601 4.340 0.003 0.000 0.223 288 L C 1.394 178.201 176.870 -0.106 0.000 1.113 288 L CA 0.293 55.083 54.840 -0.084 0.000 0.861 288 L CB 0.365 42.393 42.059 -0.052 0.000 1.012 288 L HN 0.350 nan 8.230 nan 0.000 0.461 289 S N -1.611 113.946 115.700 -0.239 0.000 2.704 289 S HA 0.484 4.955 4.470 0.003 0.000 0.305 289 S C 0.358 174.602 174.600 -0.592 0.000 1.107 289 S CA -0.559 57.489 58.200 -0.253 0.000 0.993 289 S CB 1.233 64.343 63.200 -0.151 0.000 1.110 289 S HN 0.057 nan 8.310 nan 0.000 0.534 290 F N 1.361 120.989 119.950 -0.536 0.000 2.315 290 F HA 0.351 4.879 4.527 0.003 0.000 0.284 290 F C 1.888 177.472 175.800 -0.360 0.000 1.049 290 F CA 0.457 58.047 58.000 -0.685 0.000 1.323 290 F CB -0.735 37.409 39.000 -1.426 0.000 1.113 290 F HN 0.695 nan 8.300 nan 0.000 0.544 291 G N -0.924 107.830 108.800 -0.077 0.000 2.569 291 G HA2 0.055 4.017 3.960 0.003 0.000 0.249 291 G HA3 0.055 4.017 3.960 0.003 0.000 0.249 291 G C -1.167 173.813 174.900 0.134 0.000 1.216 291 G CA -0.321 44.869 45.100 0.150 0.000 0.845 291 G HN 0.145 nan 8.290 nan 0.000 0.568 292 Y N 1.482 121.845 120.300 0.104 0.000 2.810 292 Y HA 0.078 4.629 4.550 0.002 0.000 0.332 292 Y C 0.145 176.061 175.900 0.027 0.000 1.243 292 Y CA -0.242 57.888 58.100 0.050 0.000 1.537 292 Y CB 0.488 39.001 38.460 0.089 0.000 1.265 292 Y HN 0.438 nan 8.280 nan 0.000 0.572 293 N N 5.655 124.006 118.700 -0.582 0.000 2.573 293 N HA 0.172 4.913 4.740 0.003 0.000 0.262 293 N C 0.501 175.534 175.510 -0.794 0.000 1.029 293 N CA -0.673 52.005 53.050 -0.621 0.000 0.882 293 N CB 0.633 38.878 38.487 -0.403 0.000 1.204 293 N HN 0.817 nan 8.380 nan 0.000 0.519 294 R N 2.161 122.113 120.500 -0.913 0.000 2.249 294 R HA -0.021 4.321 4.340 0.003 0.000 0.230 294 R C -0.022 176.131 176.300 -0.246 0.000 1.121 294 R CA 1.024 56.847 56.100 -0.462 0.000 0.997 294 R CB -0.149 30.060 30.300 -0.151 0.000 0.867 294 R HN 0.262 nan 8.270 nan 0.000 0.465 295 N N 1.002 119.480 118.700 -0.370 0.000 2.467 295 N HA -0.008 4.734 4.740 0.003 0.000 0.184 295 N C -0.391 174.940 175.510 -0.299 0.000 1.106 295 N CA 0.519 53.365 53.050 -0.340 0.000 0.892 295 N CB 0.207 38.357 38.487 -0.562 0.000 0.969 295 N HN 0.478 nan 8.380 nan 0.000 0.454 296 E N -0.072 119.958 120.200 -0.283 0.000 2.301 296 E HA 0.492 4.844 4.350 0.003 0.000 0.275 296 E C 0.337 176.990 176.600 0.088 0.000 1.030 296 E CA -0.461 55.834 56.400 -0.175 0.000 0.852 296 E CB 1.397 30.983 29.700 -0.191 0.000 1.060 296 E HN 0.129 nan 8.360 nan 0.000 0.401 297 G N 1.799 110.796 108.800 0.328 0.000 3.042 297 G HA2 0.282 4.244 3.960 0.003 0.000 0.278 297 G HA3 0.282 4.244 3.960 0.003 0.000 0.278 297 G C -1.973 172.975 174.900 0.079 0.000 1.371 297 G CA -1.136 44.044 45.100 0.134 0.000 1.009 297 G HN 0.265 nan 8.290 nan 0.000 0.523 298 P HA -0.146 nan 4.420 nan 0.000 0.217 298 P C 0.932 178.182 177.300 -0.082 0.000 1.148 298 P CA 1.369 64.453 63.100 -0.026 0.000 0.828 298 P CB 0.239 31.922 31.700 -0.029 0.000 0.783 299 E N -0.766 119.327 120.200 -0.177 0.000 2.209 299 E HA -0.179 4.173 4.350 0.003 0.000 0.196 299 E C 1.701 178.091 176.600 -0.349 0.000 0.993 299 E CA 1.088 57.306 56.400 -0.304 0.000 0.819 299 E CB -1.109 28.304 29.700 -0.478 0.000 0.745 299 E HN 0.576 nan 8.360 nan 0.000 0.477 300 H N -0.987 118.047 119.070 -0.060 0.000 2.551 300 H HA 0.322 4.880 4.556 0.003 0.000 0.271 300 H C 0.297 175.588 175.328 -0.062 0.000 0.984 300 H CA 0.195 56.201 56.048 -0.069 0.000 1.164 300 H CB 0.128 29.836 29.762 -0.090 0.000 1.437 300 H HN 0.173 nan 8.280 nan 0.000 0.550 301 M N 0.967 120.583 119.600 0.027 0.000 2.598 301 M HA 0.322 4.803 4.480 0.003 0.000 0.317 301 M C -0.262 176.027 176.300 -0.018 0.000 1.179 301 M CA -0.818 54.484 55.300 0.004 0.000 0.936 301 M CB 2.835 35.436 32.600 0.003 0.000 1.713 301 M HN -0.110 nan 8.290 nan 0.000 0.460 302 L N 1.397 122.612 121.223 -0.014 0.000 2.439 302 L HA 0.220 4.562 4.340 0.003 0.000 0.269 302 L C 0.708 177.544 176.870 -0.056 0.000 1.179 302 L CA -0.316 54.507 54.840 -0.028 0.000 0.828 302 L CB 0.898 42.952 42.059 -0.009 0.000 1.106 302 L HN 0.836 nan 8.230 nan 0.000 0.467 303 S N 1.376 117.025 115.700 -0.086 0.000 2.645 303 S HA 0.200 4.671 4.470 0.003 0.000 0.266 303 S C 1.099 175.611 174.600 -0.146 0.000 1.258 303 S CA -0.970 57.166 58.200 -0.105 0.000 0.990 303 S CB 1.540 64.667 63.200 -0.123 0.000 0.967 303 S HN 0.330 nan 8.310 nan 0.000 0.556 304 V N 1.529 121.359 119.914 -0.140 0.000 2.332 304 V HA -0.164 3.958 4.120 0.003 0.000 0.248 304 V C 2.604 178.514 176.094 -0.307 0.000 1.055 304 V CA 2.367 64.566 62.300 -0.169 0.000 1.038 304 V CB -1.355 30.405 31.823 -0.105 0.000 0.651 304 V HN 0.861 nan 8.190 nan 0.000 0.450 305 E N 0.031 120.013 120.200 -0.364 0.000 2.058 305 E HA -0.251 4.100 4.350 0.003 0.000 0.194 305 E C 2.276 178.326 176.600 -0.916 0.000 0.997 305 E CA 1.458 57.458 56.400 -0.667 0.000 0.801 305 E CB -0.349 28.995 29.700 -0.594 0.000 0.746 305 E HN 0.663 nan 8.360 nan 0.000 0.450 306 Q N -0.137 119.342 119.800 -0.535 0.000 2.124 306 Q HA -0.083 4.258 4.340 0.003 0.000 0.202 306 Q C 2.250 178.102 176.000 -0.248 0.000 0.977 306 Q CA 0.868 56.469 55.803 -0.335 0.000 0.850 306 Q CB -0.110 28.538 28.738 -0.151 0.000 0.901 306 Q HN 0.294 nan 8.270 nan 0.000 0.429 307 L N -0.319 120.749 121.223 -0.259 0.000 2.056 307 L HA -0.170 4.171 4.340 0.003 0.000 0.207 307 L C 2.304 178.980 176.870 -0.324 0.000 1.078 307 L CA 0.708 55.418 54.840 -0.218 0.000 0.749 307 L CB -0.343 41.598 42.059 -0.196 0.000 0.901 307 L HN 0.094 nan 8.230 nan 0.000 0.433 308 V N -0.876 118.745 119.914 -0.489 0.000 2.295 308 V HA -0.337 3.784 4.120 0.003 0.000 0.246 308 V C 2.179 178.011 176.094 -0.436 0.000 1.049 308 V CA 1.839 63.713 62.300 -0.711 0.000 1.024 308 V CB -0.712 30.442 31.823 -1.114 0.000 0.648 308 V HN 0.379 nan 8.190 nan 0.000 0.447 309 Y N 0.295 120.353 120.300 -0.403 0.000 2.207 309 Y HA -0.260 4.292 4.550 0.003 0.000 0.287 309 Y C 2.841 178.613 175.900 -0.213 0.000 1.156 309 Y CA 1.140 59.069 58.100 -0.286 0.000 1.182 309 Y CB -0.565 37.777 38.460 -0.197 0.000 0.979 309 Y HN 0.274 nan 8.280 nan 0.000 0.521 310 T N 0.817 115.355 114.554 -0.026 0.000 2.674 310 T HA -0.211 4.141 4.350 0.003 0.000 0.265 310 T C 1.876 176.543 174.700 -0.055 0.000 1.039 310 T CA 1.348 63.434 62.100 -0.023 0.000 1.150 310 T CB -0.653 68.231 68.868 0.025 0.000 0.864 310 T HN 0.167 nan 8.240 nan 0.000 0.427 311 L N 1.451 122.591 121.223 -0.137 0.000 2.013 311 L HA -0.094 4.248 4.340 0.003 0.000 0.212 311 L C 2.457 179.250 176.870 -0.128 0.000 1.073 311 L CA 1.614 56.357 54.840 -0.162 0.000 0.753 311 L CB -0.863 41.013 42.059 -0.305 0.000 0.890 311 L HN 0.085 nan 8.230 nan 0.000 0.432 312 V N -0.078 119.741 119.914 -0.159 0.000 2.287 312 V HA -0.348 3.773 4.120 0.003 0.000 0.248 312 V C 2.350 178.411 176.094 -0.055 0.000 1.053 312 V CA 2.135 64.370 62.300 -0.109 0.000 1.027 312 V CB -0.809 30.927 31.823 -0.145 0.000 0.646 312 V HN 0.621 nan 8.190 nan 0.000 0.447 313 D N -0.355 120.023 120.400 -0.036 0.000 2.097 313 D HA -0.164 4.478 4.640 0.003 0.000 0.195 313 D C 2.043 178.398 176.300 0.092 0.000 0.989 313 D CA 1.563 55.580 54.000 0.029 0.000 0.827 313 D CB -0.078 40.752 40.800 0.049 0.000 0.966 313 D HN 0.178 nan 8.370 nan 0.000 0.456 314 V N -0.206 119.751 119.914 0.072 0.000 2.343 314 V HA -0.215 3.906 4.120 0.003 0.000 0.247 314 V C 2.505 178.561 176.094 -0.064 0.000 1.051 314 V CA 1.332 63.653 62.300 0.034 0.000 1.036 314 V CB -0.295 31.495 31.823 -0.055 0.000 0.654 314 V HN 0.196 nan 8.190 nan 0.000 0.451 315 V N 0.812 120.686 119.914 -0.067 0.000 2.427 315 V HA -0.187 3.935 4.120 0.003 0.000 0.248 315 V C 2.608 178.708 176.094 0.011 0.000 1.051 315 V CA 2.056 64.315 62.300 -0.069 0.000 1.048 315 V CB -0.663 31.118 31.823 -0.069 0.000 0.666 315 V HN 0.775 nan 8.190 nan 0.000 0.456 316 S N -0.018 115.711 115.700 0.049 0.000 2.474 316 S HA -0.122 4.350 4.470 0.003 0.000 0.235 316 S C 1.506 176.193 174.600 0.145 0.000 0.997 316 S CA 0.910 59.174 58.200 0.107 0.000 0.949 316 S CB -0.345 62.912 63.200 0.095 0.000 0.766 316 S HN 0.674 nan 8.310 nan 0.000 0.517 317 K N 0.575 121.074 120.400 0.166 0.000 2.440 317 K HA 0.377 4.698 4.320 0.003 0.000 0.206 317 K C 1.019 177.835 176.600 0.361 0.000 1.025 317 K CA 0.257 56.692 56.287 0.247 0.000 1.135 317 K CB 0.309 32.989 32.500 0.300 0.000 0.856 317 K HN 0.452 nan 8.250 nan 0.000 0.502 318 G N 0.829 109.733 108.800 0.173 0.000 2.176 318 G HA2 -0.245 3.717 3.960 0.003 0.000 0.253 318 G HA3 -0.245 3.717 3.960 0.003 0.000 0.253 318 G C 0.370 175.116 174.900 -0.257 0.000 0.979 318 G CA -0.106 45.048 45.100 0.090 0.000 0.641 318 G HN 0.512 nan 8.290 nan 0.000 0.530 319 G N -0.810 107.587 108.800 -0.672 0.000 2.552 319 G HA2 0.596 4.557 3.960 0.003 0.000 0.318 319 G HA3 0.596 4.557 3.960 0.003 0.000 0.318 319 G C -0.515 173.965 174.900 -0.699 0.000 1.240 319 G CA -0.540 43.723 45.100 -1.395 0.000 1.002 319 G HN 0.246 nan 8.290 nan 0.000 0.493 320 N N -1.262 117.074 118.700 -0.607 0.000 2.384 320 N HA 0.516 5.257 4.740 0.003 0.000 0.301 320 N C -1.079 174.338 175.510 -0.154 0.000 1.133 320 N CA -0.601 52.253 53.050 -0.327 0.000 0.853 320 N CB 2.128 40.361 38.487 -0.424 0.000 1.241 320 N HN 0.383 nan 8.380 nan 0.000 0.502 321 L N 1.690 122.925 121.223 0.021 0.000 2.287 321 L HA 0.557 4.899 4.340 0.003 0.000 0.287 321 L C -1.347 175.622 176.870 0.165 0.000 1.022 321 L CA -0.667 54.270 54.840 0.160 0.000 0.814 321 L CB 0.821 42.985 42.059 0.175 0.000 1.217 321 L HN 0.407 nan 8.230 nan 0.000 0.420 322 L N 6.300 127.580 121.223 0.095 0.000 2.297 322 L HA 0.499 4.841 4.340 0.003 0.000 0.277 322 L C -1.191 175.706 176.870 0.044 0.000 1.040 322 L CA -0.302 54.495 54.840 -0.071 0.000 0.867 322 L CB 0.991 42.944 42.059 -0.177 0.000 1.244 322 L HN 0.718 nan 8.230 nan 0.000 0.433 323 L N 4.838 126.121 121.223 0.101 0.000 2.265 323 L HA 0.460 4.802 4.340 0.003 0.000 0.288 323 L C -0.146 176.790 176.870 0.109 0.000 1.058 323 L CA 0.150 55.084 54.840 0.157 0.000 0.809 323 L CB 0.970 43.203 42.059 0.291 0.000 1.179 323 L HN 0.752 nan 8.230 nan 0.000 0.429 324 N N 3.360 122.139 118.700 0.132 0.000 2.499 324 N HA 0.507 5.249 4.740 0.003 0.000 0.281 324 N C -1.358 174.142 175.510 -0.016 0.000 1.098 324 N CA -0.442 52.679 53.050 0.118 0.000 0.979 324 N CB 1.217 39.790 38.487 0.142 0.000 1.121 324 N HN 0.418 nan 8.380 nan 0.000 0.466 325 V N 1.544 121.434 119.914 -0.040 0.000 2.555 325 V HA 0.674 4.796 4.120 0.003 0.000 0.302 325 V C 0.486 176.546 176.094 -0.058 0.000 1.038 325 V CA -0.800 61.451 62.300 -0.082 0.000 0.887 325 V CB 1.659 33.391 31.823 -0.150 0.000 0.991 325 V HN 0.838 nan 8.190 nan 0.000 0.434 326 G N 5.194 113.977 108.800 -0.029 0.000 2.788 326 G HA2 0.642 4.603 3.960 0.003 0.000 0.327 326 G HA3 0.642 4.603 3.960 0.003 0.000 0.327 326 G C -2.999 171.932 174.900 0.051 0.000 1.249 326 G CA -1.341 43.800 45.100 0.069 0.000 1.063 326 G HN 0.488 nan 8.290 nan 0.000 0.497 327 P HA 0.222 nan 4.420 nan 0.000 0.274 327 P C 0.167 177.483 177.300 0.028 0.000 1.246 327 P CA -0.347 62.651 63.100 -0.170 0.000 0.795 327 P CB 1.214 32.601 31.700 -0.522 0.000 1.006 328 K N 0.155 120.489 120.400 -0.111 0.000 2.102 328 K HA 0.294 4.615 4.320 0.003 0.000 0.244 328 K C 1.849 178.676 176.600 0.378 0.000 1.021 328 K CA -0.223 56.006 56.287 -0.096 0.000 0.913 328 K CB -0.055 32.262 32.500 -0.305 0.000 1.062 328 K HN 0.495 nan 8.250 nan 0.000 0.485 329 G N 1.116 110.104 108.800 0.312 0.000 2.448 329 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 329 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 329 G C 0.853 176.021 174.900 0.446 0.000 1.127 329 G CA 1.120 46.459 45.100 0.398 0.000 0.766 329 G HN 0.807 nan 8.290 nan 0.000 0.552 330 D N -0.840 119.745 120.400 0.308 0.000 2.349 330 D HA 0.217 4.859 4.640 0.003 0.000 0.224 330 D C 1.689 178.186 176.300 0.328 0.000 1.029 330 D CA 0.670 54.819 54.000 0.249 0.000 0.879 330 D CB -0.520 40.377 40.800 0.162 0.000 0.906 330 D HN 0.498 nan 8.370 nan 0.000 0.528 331 G N -0.112 108.980 108.800 0.486 0.000 2.141 331 G HA2 -0.231 3.731 3.960 0.003 0.000 0.231 331 G HA3 -0.231 3.731 3.960 0.003 0.000 0.231 331 G C 0.382 175.560 174.900 0.464 0.000 0.984 331 G CA 0.406 45.793 45.100 0.478 0.000 0.660 331 G HN 0.787 nan 8.290 nan 0.000 0.525 332 T N -1.171 113.561 114.554 0.297 0.000 2.934 332 T HA 0.753 5.104 4.350 0.003 0.000 0.283 332 T C 0.292 175.051 174.700 0.098 0.000 1.005 332 T CA -0.888 61.354 62.100 0.236 0.000 1.041 332 T CB 2.351 71.284 68.868 0.109 0.000 1.042 332 T HN 0.435 nan 8.240 nan 0.000 0.505 333 I N 2.736 123.317 120.570 0.018 0.000 2.321 333 I HA 0.311 4.482 4.170 0.003 0.000 0.291 333 I C -2.193 173.865 176.117 -0.098 0.000 0.998 333 I CA -2.657 58.555 61.300 -0.146 0.000 1.227 333 I CB 1.519 39.360 38.000 -0.266 0.000 1.368 333 I HN 0.467 nan 8.210 nan 0.000 0.466 334 P HA -0.036 nan 4.420 nan 0.000 0.265 334 P C 0.274 177.563 177.300 -0.019 0.000 1.187 334 P CA 0.024 63.085 63.100 -0.064 0.000 0.766 334 P CB 0.589 32.277 31.700 -0.021 0.000 0.820 335 D N 1.753 122.153 120.400 0.000 0.000 2.149 335 D HA -0.169 4.473 4.640 0.003 0.000 0.194 335 D C 1.863 178.171 176.300 0.013 0.000 1.001 335 D CA 1.438 55.443 54.000 0.008 0.000 0.849 335 D CB -0.107 40.702 40.800 0.016 0.000 0.939 335 D HN 0.375 nan 8.370 nan 0.000 0.449 336 L N 0.484 121.721 121.223 0.023 0.000 2.083 336 L HA -0.217 4.125 4.340 0.003 0.000 0.209 336 L C 2.595 179.474 176.870 0.015 0.000 1.083 336 L CA 1.193 56.046 54.840 0.022 0.000 0.752 336 L CB -0.239 41.842 42.059 0.035 0.000 0.899 336 L HN 0.047 nan 8.230 nan 0.000 0.433 337 Q N -0.532 119.276 119.800 0.013 0.000 2.096 337 Q HA -0.206 4.136 4.340 0.003 0.000 0.197 337 Q C 2.172 178.177 176.000 0.009 0.000 0.964 337 Q CA 1.054 56.861 55.803 0.006 0.000 0.838 337 Q CB 0.009 28.743 28.738 -0.006 0.000 0.906 337 Q HN 0.335 nan 8.270 nan 0.000 0.444 338 K N 1.362 121.761 120.400 -0.001 0.000 2.057 338 K HA -0.211 4.111 4.320 0.003 0.000 0.207 338 K C 1.645 178.256 176.600 0.019 0.000 1.049 338 K CA 1.498 57.787 56.287 0.003 0.000 0.931 338 K CB 0.144 32.636 32.500 -0.014 0.000 0.714 338 K HN 0.167 nan 8.250 nan 0.000 0.440 339 E N 0.074 120.282 120.200 0.015 0.000 2.051 339 E HA -0.188 4.163 4.350 0.003 0.000 0.192 339 E C 2.174 178.786 176.600 0.019 0.000 0.991 339 E CA 1.352 57.762 56.400 0.017 0.000 0.799 339 E CB -0.023 29.684 29.700 0.010 0.000 0.748 339 E HN 0.269 nan 8.360 nan 0.000 0.449 340 R N 0.453 120.961 120.500 0.014 0.000 2.120 340 R HA -0.074 4.268 4.340 0.003 0.000 0.234 340 R C 2.430 178.748 176.300 0.031 0.000 1.123 340 R CA 0.818 56.922 56.100 0.007 0.000 0.975 340 R CB -0.233 30.064 30.300 -0.005 0.000 0.866 340 R HN 0.175 nan 8.270 nan 0.000 0.446 341 L N 0.370 121.629 121.223 0.060 0.000 2.027 341 L HA -0.179 4.162 4.340 0.003 0.000 0.206 341 L C 2.263 179.203 176.870 0.117 0.000 1.074 341 L CA 1.286 56.195 54.840 0.114 0.000 0.745 341 L CB -0.379 41.760 42.059 0.134 0.000 0.898 341 L HN 0.224 nan 8.230 nan 0.000 0.433 342 L N -0.686 120.587 121.223 0.083 0.000 2.141 342 L HA -0.106 4.235 4.340 0.003 0.000 0.209 342 L C 2.634 179.554 176.870 0.083 0.000 1.094 342 L CA 1.154 56.042 54.840 0.081 0.000 0.763 342 L CB -1.023 41.068 42.059 0.054 0.000 0.908 342 L HN 0.303 nan 8.230 nan 0.000 0.437 343 G N 0.257 109.094 108.800 0.063 0.000 2.402 343 G HA2 -0.265 3.696 3.960 0.003 0.000 0.216 343 G HA3 -0.265 3.696 3.960 0.003 0.000 0.216 343 G C 1.565 176.519 174.900 0.090 0.000 1.162 343 G CA 0.645 45.782 45.100 0.061 0.000 0.777 343 G HN 0.218 nan 8.290 nan 0.000 0.539 344 L N 1.615 122.876 121.223 0.063 0.000 2.056 344 L HA 0.183 4.524 4.340 0.003 0.000 0.207 344 L C 2.762 179.734 176.870 0.171 0.000 1.078 344 L CA 2.307 57.180 54.840 0.055 0.000 0.749 344 L CB -1.018 41.007 42.059 -0.058 0.000 0.901 344 L HN 0.153 nan 8.230 nan 0.000 0.433 345 G N -1.243 107.665 108.800 0.180 0.000 2.450 345 G HA2 -0.277 3.684 3.960 0.003 0.000 0.220 345 G HA3 -0.277 3.684 3.960 0.003 0.000 0.220 345 G C 1.493 176.501 174.900 0.181 0.000 1.130 345 G CA 0.884 46.110 45.100 0.210 0.000 0.760 345 G HN 0.521 nan 8.290 nan 0.000 0.557 346 E N -0.999 119.297 120.200 0.161 0.000 2.107 346 E HA -0.084 4.268 4.350 0.003 0.000 0.191 346 E C 1.965 178.663 176.600 0.164 0.000 0.982 346 E CA 0.579 57.058 56.400 0.132 0.000 0.809 346 E CB -0.195 29.573 29.700 0.113 0.000 0.756 346 E HN 0.636 nan 8.360 nan 0.000 0.459 347 W N 0.966 122.301 121.300 0.059 0.000 2.381 347 W HA -0.129 4.532 4.660 0.002 0.000 0.301 347 W C 1.583 178.171 176.519 0.116 0.000 1.205 347 W CA 1.195 58.608 57.345 0.115 0.000 1.285 347 W CB -0.133 29.369 29.460 0.071 0.000 1.133 347 W HN -0.012 nan 8.180 nan 0.000 0.521 348 L N 0.322 121.694 121.223 0.248 0.000 2.131 348 L HA -0.165 4.177 4.340 0.003 0.000 0.210 348 L C 2.729 179.604 176.870 0.009 0.000 1.092 348 L CA 1.253 56.135 54.840 0.070 0.000 0.759 348 L CB -0.739 41.462 42.059 0.236 0.000 0.903 348 L HN -0.061 nan 8.230 nan 0.000 0.435 349 R N -0.053 120.469 120.500 0.036 0.000 2.115 349 R HA -0.141 4.200 4.340 0.003 0.000 0.230 349 R C 2.239 178.467 176.300 -0.120 0.000 1.111 349 R CA 1.218 57.322 56.100 0.007 0.000 0.976 349 R CB 0.048 30.360 30.300 0.019 0.000 0.870 349 R HN 0.330 nan 8.270 nan 0.000 0.445 350 K N -1.066 119.171 120.400 -0.273 0.000 2.076 350 K HA -0.087 4.235 4.320 0.003 0.000 0.204 350 K C 0.851 177.047 176.600 -0.672 0.000 1.051 350 K CA 1.129 57.101 56.287 -0.526 0.000 0.949 350 K CB 0.224 32.230 32.500 -0.823 0.000 0.726 350 K HN 0.190 nan 8.250 nan 0.000 0.443 351 Y N -0.734 119.196 120.300 -0.618 0.000 2.531 351 Y HA 0.215 4.767 4.550 0.002 0.000 0.249 351 Y C 1.776 177.269 175.900 -0.680 0.000 1.168 351 Y CA -0.400 57.218 58.100 -0.803 0.000 1.226 351 Y CB 0.318 37.889 38.460 -1.481 0.000 1.177 351 Y HN 0.066 nan 8.280 nan 0.000 0.527 352 G N 0.317 108.946 108.800 -0.284 0.000 2.507 352 G HA2 -0.380 3.581 3.960 0.003 0.000 0.221 352 G HA3 -0.380 3.581 3.960 0.003 0.000 0.221 352 G C 1.338 176.164 174.900 -0.123 0.000 1.119 352 G CA 1.598 46.585 45.100 -0.187 0.000 0.751 352 G HN 0.414 nan 8.290 nan 0.000 0.574 353 D N 0.388 120.754 120.400 -0.057 0.000 2.263 353 D HA 0.103 4.744 4.640 0.003 0.000 0.208 353 D C 2.452 178.446 176.300 -0.509 0.000 0.971 353 D CA 1.122 55.089 54.000 -0.055 0.000 0.867 353 D CB -0.219 40.676 40.800 0.158 0.000 0.929 353 D HN 0.272 nan 8.370 nan 0.000 0.492 354 A N -0.541 121.759 122.820 -0.867 0.000 2.218 354 A HA 0.139 4.461 4.320 0.003 0.000 0.209 354 A C 1.632 178.823 177.584 -0.655 0.000 1.168 354 A CA 0.230 51.396 52.037 -1.451 0.000 0.804 354 A CB -0.034 18.223 19.000 -1.238 0.000 0.834 354 A HN 0.233 nan 8.150 nan 0.000 0.482 355 I N -2.149 118.156 120.570 -0.442 0.000 3.523 355 I HA 0.142 4.313 4.170 0.003 0.000 0.244 355 I C 0.441 176.450 176.117 -0.180 0.000 1.110 355 I CA -0.114 61.001 61.300 -0.308 0.000 1.517 355 I CB -1.477 36.265 38.000 -0.430 0.000 1.505 355 I HN 0.257 nan 8.210 nan 0.000 0.460 356 Y N 1.791 122.079 120.300 -0.020 0.000 2.702 356 Y HA 0.282 4.833 4.550 0.003 0.000 0.336 356 Y C 1.704 177.623 175.900 0.031 0.000 1.235 356 Y CA 0.796 58.911 58.100 0.024 0.000 1.492 356 Y CB -0.032 38.454 38.460 0.043 0.000 1.308 356 Y HN 0.509 nan 8.280 nan 0.000 0.589 357 G N 1.240 110.172 108.800 0.221 0.000 2.186 357 G HA2 -0.337 3.625 3.960 0.003 0.000 0.266 357 G HA3 -0.337 3.625 3.960 0.003 0.000 0.266 357 G C 0.243 175.225 174.900 0.137 0.000 0.982 357 G CA 0.496 45.690 45.100 0.156 0.000 0.670 357 G HN 0.909 nan 8.290 nan 0.000 0.533 358 T N -2.145 112.481 114.554 0.121 0.000 2.788 358 T HA 0.731 5.083 4.350 0.003 0.000 0.280 358 T C 0.352 175.122 174.700 0.116 0.000 0.984 358 T CA 0.324 62.509 62.100 0.142 0.000 0.972 358 T CB 2.044 70.995 68.868 0.139 0.000 1.039 358 T HN 0.495 nan 8.240 nan 0.000 0.530 359 S N -0.352 115.431 115.700 0.139 0.000 2.671 359 S HA 0.666 5.137 4.470 0.003 0.000 0.299 359 S C 0.068 174.761 174.600 0.155 0.000 1.116 359 S CA -0.789 57.485 58.200 0.123 0.000 0.912 359 S CB 1.569 64.840 63.200 0.117 0.000 1.130 359 S HN 1.001 nan 8.310 nan 0.000 0.501 360 V N 0.146 120.145 119.914 0.142 0.000 3.003 360 V HA 0.534 4.655 4.120 0.003 0.000 0.305 360 V C 0.021 176.257 176.094 0.237 0.000 1.078 360 V CA -0.417 61.989 62.300 0.177 0.000 1.083 360 V CB 0.312 32.210 31.823 0.125 0.000 1.039 360 V HN 0.903 nan 8.190 nan 0.000 0.481 361 W N 1.703 123.035 121.300 0.053 0.000 2.342 361 W HA 0.445 5.107 4.660 0.002 0.000 0.530 361 W C 1.594 178.092 176.519 -0.034 0.000 1.880 361 W CA -0.380 56.966 57.345 0.002 0.000 2.052 361 W CB 0.858 30.312 29.460 -0.010 0.000 2.206 361 W HN 0.771 nan 8.180 nan 0.000 0.741 362 E N 0.438 120.074 120.200 -0.939 0.000 2.274 362 E HA -0.071 4.280 4.350 0.003 0.000 0.194 362 E C 0.112 176.403 176.600 -0.516 0.000 0.996 362 E CA 0.777 56.715 56.400 -0.771 0.000 0.840 362 E CB 0.044 29.094 29.700 -1.085 0.000 0.772 362 E HN 0.233 nan 8.360 nan 0.000 0.491 363 R N -0.795 119.445 120.500 -0.432 0.000 2.710 363 R HA 0.323 4.665 4.340 0.003 0.000 0.270 363 R C 0.518 176.921 176.300 0.171 0.000 1.021 363 R CA -0.453 55.562 56.100 -0.141 0.000 0.889 363 R CB 0.312 30.487 30.300 -0.207 0.000 1.243 363 R HN 0.071 nan 8.270 nan 0.000 0.464 364 C N -1.727 117.698 119.300 0.208 0.000 2.551 364 C HA 0.501 4.963 4.460 0.003 0.000 0.277 364 C C 0.554 175.776 174.990 0.387 0.000 1.349 364 C CA -0.121 59.077 59.018 0.300 0.000 1.750 364 C CB -0.864 26.975 27.740 0.164 0.000 2.058 364 C HN 0.607 nan 8.230 nan 0.000 0.518 365 C N 0.955 120.465 119.300 0.349 0.000 2.994 365 C HA 0.949 5.411 4.460 0.003 0.000 0.304 365 C C 0.213 175.385 174.990 0.303 0.000 1.273 365 C CA 0.348 59.510 59.018 0.240 0.000 1.537 365 C CB 1.014 28.813 27.740 0.099 0.000 2.001 365 C HN 0.929 nan 8.230 nan 0.000 0.471 366 A N 1.363 124.258 122.820 0.125 0.000 2.540 366 A HA 0.947 5.269 4.320 0.003 0.000 0.291 366 A C -1.807 175.743 177.584 -0.057 0.000 1.083 366 A CA -0.648 51.449 52.037 0.101 0.000 0.650 366 A CB 1.379 20.534 19.000 0.258 0.000 1.292 366 A HN 1.024 nan 8.150 nan 0.000 0.435 367 K N -0.561 119.814 120.400 -0.042 0.000 2.536 367 K HA 0.727 5.048 4.320 0.003 0.000 0.269 367 K C -0.352 176.228 176.600 -0.033 0.000 0.965 367 K CA -0.081 56.161 56.287 -0.075 0.000 0.860 367 K CB 1.636 34.108 32.500 -0.047 0.000 1.423 367 K HN 1.026 nan 8.250 nan 0.000 0.438 368 T N -1.726 112.819 114.554 -0.015 0.000 2.788 368 T HA 0.135 4.487 4.350 0.003 0.000 0.280 368 T C 1.019 175.743 174.700 0.040 0.000 0.984 368 T CA -0.378 61.752 62.100 0.049 0.000 0.972 368 T CB 0.960 69.897 68.868 0.114 0.000 1.039 368 T HN 0.720 nan 8.240 nan 0.000 0.530 369 E N 0.528 120.759 120.200 0.052 0.000 2.209 369 E HA -0.149 4.202 4.350 0.003 0.000 0.196 369 E C 0.752 177.370 176.600 0.031 0.000 0.993 369 E CA 1.405 57.829 56.400 0.039 0.000 0.819 369 E CB -0.079 29.647 29.700 0.043 0.000 0.745 369 E HN 0.841 nan 8.360 nan 0.000 0.477 370 D N -1.501 118.920 120.400 0.035 0.000 2.491 370 D HA 0.121 4.763 4.640 0.003 0.000 0.228 370 D C 0.797 177.108 176.300 0.018 0.000 1.183 370 D CA 0.320 54.336 54.000 0.026 0.000 0.827 370 D CB 0.307 41.124 40.800 0.028 0.000 0.989 370 D HN 0.117 nan 8.370 nan 0.000 0.494 371 G N -0.211 108.597 108.800 0.013 0.000 2.160 371 G HA2 -0.281 3.681 3.960 0.003 0.000 0.251 371 G HA3 -0.281 3.681 3.960 0.003 0.000 0.251 371 G C 0.302 175.192 174.900 -0.017 0.000 1.008 371 G CA 0.362 45.460 45.100 -0.004 0.000 0.724 371 G HN 0.446 nan 8.290 nan 0.000 0.514 372 T N 1.603 116.157 114.554 0.000 0.000 2.851 372 T HA 0.420 4.771 4.350 0.003 0.000 0.298 372 T C 0.407 175.056 174.700 -0.086 0.000 0.977 372 T CA -0.189 61.903 62.100 -0.014 0.000 1.126 372 T CB 1.332 70.253 68.868 0.089 0.000 0.916 372 T HN 0.257 nan 8.240 nan 0.000 0.529 373 E N 2.340 122.448 120.200 -0.153 0.000 2.366 373 E HA 0.377 4.729 4.350 0.003 0.000 0.266 373 E C -0.215 176.192 176.600 -0.322 0.000 1.051 373 E CA -0.088 56.187 56.400 -0.208 0.000 0.884 373 E CB 1.171 30.746 29.700 -0.209 0.000 1.006 373 E HN 0.496 nan 8.360 nan 0.000 0.417 374 I N 2.682 123.023 120.570 -0.381 0.000 2.582 374 I HA 0.334 4.505 4.170 0.003 0.000 0.292 374 I C -0.115 175.665 176.117 -0.562 0.000 1.066 374 I CA -0.838 60.091 61.300 -0.617 0.000 1.053 374 I CB 1.661 39.145 38.000 -0.860 0.000 1.241 374 I HN 0.045 nan 8.210 nan 0.000 0.421 375 R N 4.621 124.758 120.500 -0.604 0.000 2.740 375 R HA 0.635 4.976 4.340 0.003 0.000 0.282 375 R C -1.470 174.471 176.300 -0.598 0.000 0.969 375 R CA -0.844 54.995 56.100 -0.435 0.000 0.918 375 R CB 1.967 32.148 30.300 -0.199 0.000 1.175 375 R HN 0.338 nan 8.270 nan 0.000 0.464 376 F N -0.015 119.952 119.950 0.028 0.000 2.492 376 F HA 0.568 5.097 4.527 0.003 0.000 0.327 376 F C 0.961 176.822 175.800 0.103 0.000 1.079 376 F CA -0.506 57.520 58.000 0.042 0.000 0.967 376 F CB 2.143 41.233 39.000 0.151 0.000 1.169 376 F HN 0.469 nan 8.300 nan 0.000 0.472 377 T N -0.295 114.430 114.554 0.284 0.000 2.864 377 T HA 0.728 5.080 4.350 0.003 0.000 0.299 377 T C -1.129 173.746 174.700 0.292 0.000 1.166 377 T CA -1.084 61.181 62.100 0.276 0.000 1.007 377 T CB 2.573 71.569 68.868 0.214 0.000 1.219 377 T HN 0.868 nan 8.240 nan 0.000 0.506 378 R N 0.165 120.829 120.500 0.273 0.000 2.740 378 R HA 0.646 4.988 4.340 0.003 0.000 0.273 378 R C -1.805 174.616 176.300 0.202 0.000 0.998 378 R CA -0.905 55.292 56.100 0.162 0.000 0.900 378 R CB 1.854 32.251 30.300 0.163 0.000 1.223 378 R HN 0.754 nan 8.270 nan 0.000 0.466 379 K N 3.312 123.776 120.400 0.108 0.000 2.705 379 K HA 0.303 4.624 4.320 0.003 0.000 0.238 379 K C -0.394 176.237 176.600 0.052 0.000 0.996 379 K CA -0.549 55.825 56.287 0.146 0.000 1.007 379 K CB 0.898 33.564 32.500 0.277 0.000 1.206 379 K HN 0.872 nan 8.250 nan 0.000 0.488 380 C N 0.685 120.022 119.300 0.062 0.000 0.444 380 C HA -0.371 4.090 4.460 0.003 0.000 0.029 380 C C 2.077 177.073 174.990 0.010 0.000 0.241 380 C CA 1.674 60.717 59.018 0.041 0.000 0.521 380 C CB -1.482 26.282 27.740 0.040 0.000 3.212 380 C HN 1.080 nan 8.230 nan 0.000 1.115 381 N N 1.358 120.050 118.700 -0.013 0.000 2.409 381 N HA 0.002 4.743 4.740 0.003 0.000 0.179 381 N C 0.262 175.700 175.510 -0.120 0.000 1.032 381 N CA 0.467 53.494 53.050 -0.039 0.000 0.898 381 N CB -0.169 38.303 38.487 -0.024 0.000 0.971 381 N HN 0.718 nan 8.380 nan 0.000 0.441 382 R N 1.082 121.473 120.500 -0.181 0.000 2.316 382 R HA 0.326 4.668 4.340 0.003 0.000 0.314 382 R C -0.576 175.372 176.300 -0.586 0.000 1.069 382 R CA -0.123 55.747 56.100 -0.383 0.000 0.959 382 R CB 0.981 31.010 30.300 -0.452 0.000 0.987 382 R HN 0.211 nan 8.270 nan 0.000 0.446 383 I N 4.127 124.340 120.570 -0.596 0.000 2.339 383 I HA 0.267 4.438 4.170 0.003 0.000 0.290 383 I C -0.474 175.300 176.117 -0.572 0.000 0.994 383 I CA -0.664 60.274 61.300 -0.603 0.000 1.191 383 I CB 0.927 38.500 38.000 -0.711 0.000 1.343 383 I HN 0.399 nan 8.210 nan 0.000 0.458 384 F N 5.552 125.440 119.950 -0.103 0.000 2.408 384 F HA 0.417 4.946 4.527 0.003 0.000 0.344 384 F C 0.152 175.888 175.800 -0.107 0.000 1.112 384 F CA -0.889 57.061 58.000 -0.083 0.000 1.096 384 F CB 1.366 40.305 39.000 -0.102 0.000 1.129 384 F HN 0.030 nan 8.300 nan 0.000 0.486 385 V N 5.546 125.489 119.914 0.048 0.000 2.293 385 V HA 0.346 4.468 4.120 0.003 0.000 0.275 385 V C -0.067 175.975 176.094 -0.087 0.000 1.021 385 V CA -0.597 61.616 62.300 -0.144 0.000 0.815 385 V CB 0.644 32.438 31.823 -0.048 0.000 1.025 385 V HN 0.547 nan 8.190 nan 0.000 0.448 386 I N 5.038 125.468 120.570 -0.233 0.000 2.312 386 I HA 0.437 4.609 4.170 0.003 0.000 0.290 386 I C -0.510 175.483 176.117 -0.207 0.000 1.008 386 I CA -0.255 60.969 61.300 -0.126 0.000 1.226 386 I CB 1.005 38.929 38.000 -0.127 0.000 1.371 386 I HN 0.326 nan 8.210 nan 0.000 0.468 387 F N 5.953 125.777 119.950 -0.210 0.000 2.396 387 F HA 0.330 4.858 4.527 0.003 0.000 0.343 387 F C 0.491 176.136 175.800 -0.259 0.000 1.104 387 F CA -0.590 57.284 58.000 -0.211 0.000 1.161 387 F CB 0.879 39.797 39.000 -0.136 0.000 1.146 387 F HN 0.247 nan 8.300 nan 0.000 0.522 388 L N 4.435 125.507 121.223 -0.250 0.000 2.387 388 L HA 0.538 4.880 4.340 0.003 0.000 0.267 388 L C 0.529 177.083 176.870 -0.527 0.000 1.197 388 L CA -0.272 54.167 54.840 -0.669 0.000 1.070 388 L CB -0.960 40.552 42.059 -0.912 0.000 1.349 388 L HN 0.880 nan 8.230 nan 0.000 0.422 389 G N 2.377 111.091 108.800 -0.143 0.000 2.355 389 G HA2 0.021 3.982 3.960 0.003 0.000 0.619 389 G HA3 0.021 3.982 3.960 0.003 0.000 0.619 389 G C -1.220 173.721 174.900 0.067 0.000 1.337 389 G CA -1.014 44.117 45.100 0.052 0.000 0.993 389 G HN 0.209 nan 8.290 nan 0.000 0.599 390 I N 1.810 122.412 120.570 0.053 0.000 2.382 390 I HA 0.314 4.485 4.170 0.003 0.000 0.285 390 I C -1.994 174.110 176.117 -0.021 0.000 1.007 390 I CA -1.790 59.510 61.300 -0.001 0.000 1.142 390 I CB 1.922 39.939 38.000 0.029 0.000 1.289 390 I HN 0.222 nan 8.210 nan 0.000 0.453 391 P HA 0.027 nan 4.420 nan 0.000 0.266 391 P C 0.921 178.199 177.300 -0.037 0.000 1.193 391 P CA 0.002 63.072 63.100 -0.049 0.000 0.770 391 P CB 0.624 32.263 31.700 -0.102 0.000 0.836 392 T N -1.430 113.115 114.554 -0.014 0.000 3.010 392 T HA 0.168 4.519 4.350 0.003 0.000 0.252 392 T C 1.004 175.696 174.700 -0.013 0.000 1.047 392 T CA 0.371 62.465 62.100 -0.010 0.000 1.140 392 T CB -0.541 68.328 68.868 0.001 0.000 0.885 392 T HN 0.457 nan 8.240 nan 0.000 0.464 393 G N 0.466 109.260 108.800 -0.011 0.000 2.437 393 G HA2 0.453 4.414 3.960 0.003 0.000 0.319 393 G HA3 0.453 4.414 3.960 0.003 0.000 0.319 393 G C 0.232 175.122 174.900 -0.017 0.000 1.158 393 G CA -0.640 44.455 45.100 -0.009 0.000 0.899 393 G HN 0.359 nan 8.290 nan 0.000 0.502 394 E N -0.360 119.831 120.200 -0.014 0.000 2.208 394 E HA -0.065 4.287 4.350 0.003 0.000 0.193 394 E C 0.724 177.323 176.600 -0.001 0.000 0.988 394 E CA 0.490 56.880 56.400 -0.017 0.000 0.828 394 E CB 0.146 29.839 29.700 -0.012 0.000 0.763 394 E HN 0.319 nan 8.360 nan 0.000 0.478 395 K N 1.802 122.209 120.400 0.011 0.000 2.276 395 K HA 0.238 4.559 4.320 0.003 0.000 0.285 395 K C -1.050 175.574 176.600 0.039 0.000 1.062 395 K CA 0.105 56.409 56.287 0.029 0.000 0.918 395 K CB 0.353 32.871 32.500 0.029 0.000 1.055 395 K HN -0.107 nan 8.250 nan 0.000 0.477 396 I N 4.650 125.257 120.570 0.062 0.000 2.465 396 I HA 0.315 4.486 4.170 0.003 0.000 0.291 396 I C -1.024 175.167 176.117 0.123 0.000 1.014 396 I CA -1.333 60.024 61.300 0.096 0.000 1.093 396 I CB 2.236 40.299 38.000 0.106 0.000 1.267 396 I HN 0.252 nan 8.210 nan 0.000 0.431 397 V N 7.192 127.178 119.914 0.120 0.000 2.376 397 V HA 0.428 4.549 4.120 0.003 0.000 0.287 397 V C 0.005 176.168 176.094 0.114 0.000 1.015 397 V CA -0.434 61.932 62.300 0.109 0.000 0.834 397 V CB 1.626 33.496 31.823 0.078 0.000 1.001 397 V HN 0.478 nan 8.190 nan 0.000 0.428 398 I N 4.430 125.072 120.570 0.122 0.000 2.325 398 I HA 0.313 4.485 4.170 0.003 0.000 0.291 398 I C 0.655 176.824 176.117 0.086 0.000 1.019 398 I CA -0.319 61.041 61.300 0.101 0.000 1.302 398 I CB 0.996 39.064 38.000 0.114 0.000 1.401 398 I HN 0.615 nan 8.210 nan 0.000 0.485 399 E N 5.848 126.088 120.200 0.067 0.000 2.373 399 E HA 0.031 4.383 4.350 0.003 0.000 0.267 399 E C -0.508 176.131 176.600 0.065 0.000 1.032 399 E CA -0.302 56.133 56.400 0.058 0.000 0.889 399 E CB 0.383 30.108 29.700 0.041 0.000 0.984 399 E HN 0.508 nan 8.360 nan 0.000 0.425 400 D N 1.115 121.547 120.400 0.054 0.000 2.697 400 D HA -0.211 4.430 4.640 0.003 0.000 0.235 400 D C -0.859 175.477 176.300 0.061 0.000 1.167 400 D CA 0.823 54.852 54.000 0.047 0.000 0.656 400 D CB -0.895 39.926 40.800 0.034 0.000 1.025 400 D HN 0.140 nan 8.370 nan 0.000 0.419 401 L N 0.347 121.617 121.223 0.078 0.000 2.493 401 L HA 0.433 4.774 4.340 0.003 0.000 0.265 401 L C -1.318 175.609 176.870 0.094 0.000 0.954 401 L CA -0.393 54.505 54.840 0.096 0.000 0.844 401 L CB 1.967 44.117 42.059 0.152 0.000 1.302 401 L HN 0.003 nan 8.230 nan 0.000 0.405 402 N N 4.741 123.494 118.700 0.088 0.000 2.249 402 N HA 0.663 5.405 4.740 0.003 0.000 0.296 402 N C -1.636 173.934 175.510 0.100 0.000 1.051 402 N CA -0.737 52.369 53.050 0.094 0.000 0.815 402 N CB 2.142 40.673 38.487 0.074 0.000 1.487 402 N HN 0.469 nan 8.380 nan 0.000 0.475 403 L N 1.834 123.117 121.223 0.100 0.000 2.287 403 L HA 0.336 4.678 4.340 0.003 0.000 0.287 403 L C 0.823 177.755 176.870 0.104 0.000 1.022 403 L CA -0.411 54.466 54.840 0.062 0.000 0.814 403 L CB 1.617 43.626 42.059 -0.083 0.000 1.217 403 L HN 0.612 nan 8.230 nan 0.000 0.420 404 S N 1.482 117.235 115.700 0.089 0.000 2.602 404 S HA 0.380 4.852 4.470 0.003 0.000 0.246 404 S C 0.578 175.227 174.600 0.081 0.000 1.009 404 S CA -0.183 58.072 58.200 0.092 0.000 1.052 404 S CB 0.224 63.467 63.200 0.072 0.000 0.778 404 S HN 0.655 nan 8.310 nan 0.000 0.455 405 A N 1.133 123.992 122.820 0.064 0.000 2.918 405 A HA 0.836 5.158 4.320 0.003 0.000 0.217 405 A C 1.275 178.942 177.584 0.138 0.000 1.936 405 A CA -0.022 52.035 52.037 0.033 0.000 0.878 405 A CB -0.506 18.435 19.000 -0.097 0.000 1.828 405 A HN 1.060 nan 8.150 nan 0.000 0.716 406 G N -2.997 105.903 108.800 0.167 0.000 3.462 406 G HA2 0.390 4.351 3.960 0.003 0.000 0.168 406 G HA3 0.390 4.351 3.960 0.003 0.000 0.168 406 G C -0.095 174.981 174.900 0.293 0.000 1.220 406 G CA 1.054 46.304 45.100 0.250 0.000 0.862 406 G HN 1.183 nan 8.290 nan 0.000 0.812 407 T N 0.601 115.268 114.554 0.189 0.000 3.109 407 T HA 0.533 4.884 4.350 0.003 0.000 0.311 407 T C -1.727 172.979 174.700 0.010 0.000 1.011 407 T CA -0.218 61.985 62.100 0.172 0.000 1.026 407 T CB 1.630 70.553 68.868 0.093 0.000 1.047 407 T HN 0.209 nan 8.240 nan 0.000 0.448 408 V N 6.248 126.179 119.914 0.027 0.000 2.448 408 V HA 0.668 4.789 4.120 0.003 0.000 0.295 408 V C 0.117 176.249 176.094 0.063 0.000 1.025 408 V CA -0.813 61.428 62.300 -0.099 0.000 0.859 408 V CB 1.762 33.383 31.823 -0.338 0.000 0.988 408 V HN 0.795 nan 8.190 nan 0.000 0.431 409 R N 1.476 122.012 120.500 0.060 0.000 2.807 409 R HA 0.449 4.790 4.340 0.003 0.000 0.276 409 R C -0.524 175.869 176.300 0.154 0.000 0.979 409 R CA -0.863 55.299 56.100 0.105 0.000 0.928 409 R CB 1.802 32.144 30.300 0.071 0.000 1.191 409 R HN 0.853 nan 8.270 nan 0.000 0.471 410 H N 3.354 122.474 119.070 0.082 0.000 2.767 410 H HA -0.031 4.526 4.556 0.003 0.000 0.316 410 H C 0.274 175.686 175.328 0.140 0.000 1.059 410 H CA 0.302 56.416 56.048 0.111 0.000 1.461 410 H CB 0.672 30.477 29.762 0.071 0.000 1.475 410 H HN 0.619 nan 8.280 nan 0.000 0.531 411 F N 5.239 125.018 119.950 -0.286 0.000 2.102 411 F HA -0.209 4.319 4.527 0.003 0.000 0.298 411 F C 1.822 177.514 175.800 -0.180 0.000 1.105 411 F CA 1.198 59.115 58.000 -0.138 0.000 1.239 411 F CB -0.225 38.765 39.000 -0.017 0.000 0.991 411 F HN 0.531 nan 8.300 nan 0.000 0.474 412 L N 0.416 121.449 121.223 -0.317 0.000 2.046 412 L HA -0.134 4.208 4.340 0.003 0.000 0.208 412 L C 2.497 179.290 176.870 -0.129 0.000 1.077 412 L CA 2.514 57.219 54.840 -0.224 0.000 0.747 412 L CB -0.968 41.092 42.059 0.002 0.000 0.896 412 L HN 0.473 nan 8.230 nan 0.000 0.432 413 T N -5.198 109.428 114.554 0.121 0.000 3.037 413 T HA 0.312 4.664 4.350 0.003 0.000 0.252 413 T C 1.518 176.238 174.700 0.033 0.000 1.073 413 T CA 0.388 62.561 62.100 0.122 0.000 1.091 413 T CB 0.140 69.136 68.868 0.214 0.000 0.935 413 T HN 0.492 nan 8.240 nan 0.000 0.488 414 G N 1.315 110.123 108.800 0.013 0.000 2.179 414 G HA2 -0.265 3.697 3.960 0.003 0.000 0.260 414 G HA3 -0.265 3.697 3.960 0.003 0.000 0.260 414 G C -0.156 174.775 174.900 0.051 0.000 0.977 414 G CA 0.191 45.284 45.100 -0.012 0.000 0.641 414 G HN 0.714 nan 8.290 nan 0.000 0.533 415 E N 0.644 120.905 120.200 0.103 0.000 2.417 415 E HA 0.234 4.586 4.350 0.003 0.000 0.261 415 E C 0.981 177.639 176.600 0.096 0.000 1.000 415 E CA -0.508 55.941 56.400 0.082 0.000 0.919 415 E CB 0.316 30.052 29.700 0.059 0.000 0.955 415 E HN 0.412 nan 8.360 nan 0.000 0.455 416 R N 3.985 124.529 120.500 0.074 0.000 2.537 416 R HA 0.172 4.514 4.340 0.003 0.000 0.280 416 R C -0.596 175.766 176.300 0.103 0.000 1.058 416 R CA 0.019 56.173 56.100 0.091 0.000 1.057 416 R CB 0.346 30.691 30.300 0.075 0.000 0.973 416 R HN 0.433 nan 8.270 nan 0.000 0.438 417 L N 1.641 122.952 121.223 0.147 0.000 2.323 417 L HA 0.367 4.708 4.340 0.003 0.000 0.265 417 L C -0.065 176.934 176.870 0.216 0.000 1.012 417 L CA -0.893 54.039 54.840 0.155 0.000 0.820 417 L CB 1.964 44.117 42.059 0.157 0.000 1.334 417 L HN 0.542 nan 8.230 nan 0.000 0.427 418 S N 1.489 117.279 115.700 0.150 0.000 2.489 418 S HA 0.648 5.120 4.470 0.003 0.000 0.277 418 S C -0.763 173.949 174.600 0.187 0.000 1.230 418 S CA -0.434 57.825 58.200 0.098 0.000 1.053 418 S CB -0.139 63.082 63.200 0.035 0.000 0.955 418 S HN 0.407 nan 8.310 nan 0.000 0.488 419 F N 2.311 122.283 119.950 0.036 0.000 2.643 419 F HA 0.813 5.342 4.527 0.003 0.000 0.314 419 F C -0.961 174.862 175.800 0.038 0.000 1.096 419 F CA -1.142 56.885 58.000 0.044 0.000 0.953 419 F CB 1.495 40.528 39.000 0.055 0.000 1.345 419 F HN 0.543 nan 8.300 nan 0.000 0.468 420 K N 1.920 122.430 120.400 0.183 0.000 2.561 420 K HA 0.306 4.628 4.320 0.003 0.000 0.254 420 K C -1.934 174.771 176.600 0.175 0.000 0.942 420 K CA -0.715 55.612 56.287 0.066 0.000 0.818 420 K CB 1.596 34.090 32.500 -0.010 0.000 1.306 420 K HN 0.812 nan 8.250 nan 0.000 0.435 421 N N 2.988 121.787 118.700 0.164 0.000 2.399 421 N HA 0.110 4.852 4.740 0.003 0.000 0.259 421 N C -0.808 174.754 175.510 0.087 0.000 1.160 421 N CA -0.049 53.086 53.050 0.141 0.000 0.946 421 N CB 1.190 39.756 38.487 0.132 0.000 1.156 421 N HN 0.265 nan 8.380 nan 0.000 0.489 422 V N 2.160 122.123 119.914 0.082 0.000 2.240 422 V HA 0.449 4.571 4.120 0.003 0.000 0.265 422 V C 1.127 177.252 176.094 0.051 0.000 1.073 422 V CA -0.089 62.245 62.300 0.057 0.000 0.857 422 V CB 0.016 31.872 31.823 0.056 0.000 1.114 422 V HN 0.950 nan 8.190 nan 0.000 0.469 423 G N 5.300 114.126 108.800 0.043 0.000 2.514 423 G HA2 -0.286 3.675 3.960 0.003 0.000 0.265 423 G HA3 -0.286 3.675 3.960 0.003 0.000 0.265 423 G C 0.655 175.580 174.900 0.041 0.000 1.150 423 G CA 0.378 45.500 45.100 0.037 0.000 0.959 423 G HN 0.854 nan 8.290 nan 0.000 0.556 424 K N 1.094 121.517 120.400 0.038 0.000 2.458 424 K HA 0.282 4.604 4.320 0.003 0.000 0.194 424 K C 0.420 177.050 176.600 0.050 0.000 1.024 424 K CA 0.529 56.838 56.287 0.038 0.000 1.108 424 K CB 0.045 32.562 32.500 0.028 0.000 0.846 424 K HN 0.363 nan 8.250 nan 0.000 0.518 425 N N 0.814 119.550 118.700 0.060 0.000 2.619 425 N HA 0.446 5.187 4.740 0.003 0.000 0.294 425 N C -1.641 173.926 175.510 0.095 0.000 1.279 425 N CA -0.889 52.206 53.050 0.074 0.000 0.867 425 N CB 1.242 39.770 38.487 0.069 0.000 1.329 425 N HN 0.061 nan 8.380 nan 0.000 0.557 426 L N -0.044 121.247 121.223 0.112 0.000 2.406 426 L HA 0.447 4.789 4.340 0.003 0.000 0.272 426 L C -0.873 176.087 176.870 0.150 0.000 0.980 426 L CA -0.262 54.664 54.840 0.145 0.000 0.831 426 L CB 1.380 43.526 42.059 0.145 0.000 1.253 426 L HN 0.453 nan 8.230 nan 0.000 0.406 427 E N 5.585 125.882 120.200 0.161 0.000 2.214 427 E HA 0.699 5.051 4.350 0.003 0.000 0.274 427 E C -1.155 175.558 176.600 0.188 0.000 0.977 427 E CA -0.602 55.885 56.400 0.146 0.000 0.827 427 E CB 2.330 32.094 29.700 0.106 0.000 1.130 427 E HN 0.505 nan 8.360 nan 0.000 0.394 428 I N 0.946 121.613 120.570 0.163 0.000 2.752 428 I HA 0.243 4.415 4.170 0.003 0.000 0.295 428 I C -0.748 175.436 176.117 0.112 0.000 1.219 428 I CA -0.798 60.607 61.300 0.175 0.000 1.030 428 I CB 2.540 40.651 38.000 0.184 0.000 1.259 428 I HN 0.346 nan 8.210 nan 0.000 0.423 429 T N 4.445 119.058 114.554 0.098 0.000 2.779 429 T HA 0.548 4.900 4.350 0.003 0.000 0.280 429 T C -0.433 174.290 174.700 0.038 0.000 0.987 429 T CA -0.496 61.636 62.100 0.054 0.000 0.966 429 T CB 1.802 70.695 68.868 0.043 0.000 0.933 429 T HN 0.251 nan 8.240 nan 0.000 0.442 430 V N 6.236 126.153 119.914 0.005 0.000 2.380 430 V HA 0.325 4.446 4.120 0.003 0.000 0.286 430 V C -2.405 173.663 176.094 -0.043 0.000 1.015 430 V CA -2.326 59.962 62.300 -0.020 0.000 0.834 430 V CB 1.329 33.125 31.823 -0.045 0.000 1.009 430 V HN 0.660 nan 8.190 nan 0.000 0.428 431 P HA -0.002 nan 4.420 nan 0.000 0.263 431 P C 0.853 178.112 177.300 -0.069 0.000 1.175 431 P CA 0.293 63.362 63.100 -0.053 0.000 0.761 431 P CB 0.678 32.342 31.700 -0.059 0.000 0.794 432 K N 3.926 124.297 120.400 -0.048 0.000 2.211 432 K HA -0.204 4.117 4.320 0.003 0.000 0.204 432 K C 1.664 178.232 176.600 -0.053 0.000 1.047 432 K CA 1.569 57.829 56.287 -0.045 0.000 0.935 432 K CB 0.010 32.494 32.500 -0.027 0.000 0.728 432 K HN 0.440 nan 8.250 nan 0.000 0.452 433 K N 0.246 120.611 120.400 -0.059 0.000 2.147 433 K HA -0.135 4.186 4.320 0.003 0.000 0.205 433 K C 1.940 178.482 176.600 -0.097 0.000 1.049 433 K CA 1.189 57.441 56.287 -0.059 0.000 0.936 433 K CB -0.247 32.221 32.500 -0.053 0.000 0.722 433 K HN 0.102 nan 8.250 nan 0.000 0.446 434 L N 1.033 122.150 121.223 -0.178 0.000 2.044 434 L HA -0.078 4.264 4.340 0.003 0.000 0.205 434 L C 2.526 179.273 176.870 -0.205 0.000 1.075 434 L CA 0.853 55.462 54.840 -0.385 0.000 0.747 434 L CB -0.578 41.077 42.059 -0.673 0.000 0.903 434 L HN 0.111 nan 8.230 nan 0.000 0.435 435 L N -0.171 120.987 121.223 -0.109 0.000 2.079 435 L HA -0.215 4.127 4.340 0.003 0.000 0.210 435 L C 2.295 179.180 176.870 0.026 0.000 1.081 435 L CA 1.309 56.139 54.840 -0.018 0.000 0.752 435 L CB -0.486 41.548 42.059 -0.041 0.000 0.896 435 L HN 0.282 nan 8.230 nan 0.000 0.433 436 E N -1.197 119.006 120.200 0.005 0.000 2.418 436 E HA -0.138 4.214 4.350 0.003 0.000 0.197 436 E C 1.962 178.594 176.600 0.052 0.000 1.026 436 E CA 0.783 57.198 56.400 0.026 0.000 0.862 436 E CB 0.152 29.857 29.700 0.008 0.000 0.799 436 E HN 0.249 nan 8.360 nan 0.000 0.518 437 T N 0.284 114.877 114.554 0.065 0.000 3.054 437 T HA -0.034 4.317 4.350 0.003 0.000 0.259 437 T C 0.434 175.242 174.700 0.181 0.000 1.092 437 T CA 0.103 62.265 62.100 0.102 0.000 1.121 437 T CB 0.117 69.040 68.868 0.091 0.000 0.912 437 T HN 0.046 nan 8.240 nan 0.000 0.489 438 D N 1.306 121.848 120.400 0.237 0.000 2.360 438 D HA 0.220 4.861 4.640 0.003 0.000 0.242 438 D C -0.374 176.095 176.300 0.282 0.000 1.184 438 D CA 0.341 54.536 54.000 0.326 0.000 0.930 438 D CB 1.199 42.186 40.800 0.312 0.000 1.161 438 D HN 0.134 nan 8.370 nan 0.000 0.447 439 S N 0.676 116.620 115.700 0.407 0.000 2.707 439 S HA 0.400 4.871 4.470 0.003 0.000 0.303 439 S C 0.963 175.809 174.600 0.409 0.000 1.132 439 S CA -0.588 57.827 58.200 0.357 0.000 1.046 439 S CB -0.100 63.314 63.200 0.357 0.000 1.004 439 S HN 0.560 nan 8.310 nan 0.000 0.483 440 I N 1.672 122.390 120.570 0.246 0.000 4.172 440 I HA -0.300 3.871 4.170 0.003 0.000 0.099 440 I C 0.506 176.743 176.117 0.201 0.000 0.511 440 I CA 1.676 63.081 61.300 0.175 0.000 1.179 440 I CB -1.946 36.088 38.000 0.055 0.000 1.046 440 I HN 0.711 nan 8.210 nan 0.000 0.184 441 T N -0.118 114.557 114.554 0.202 0.000 2.886 441 T HA 0.669 5.021 4.350 0.003 0.000 0.292 441 T C -0.789 173.897 174.700 -0.023 0.000 1.012 441 T CA -0.814 61.337 62.100 0.085 0.000 0.982 441 T CB 2.684 71.596 68.868 0.074 0.000 1.018 441 T HN 0.284 nan 8.240 nan 0.000 0.451 442 L N 3.563 124.789 121.223 0.005 0.000 2.331 442 L HA 0.740 5.082 4.340 0.003 0.000 0.278 442 L C -1.020 175.854 176.870 0.006 0.000 1.106 442 L CA -0.186 54.627 54.840 -0.045 0.000 0.824 442 L CB 0.687 42.537 42.059 -0.347 0.000 1.142 442 L HN 0.657 nan 8.230 nan 0.000 0.443 443 V N 6.460 126.378 119.914 0.006 0.000 2.588 443 V HA 0.506 4.627 4.120 0.003 0.000 0.304 443 V C 0.018 176.185 176.094 0.123 0.000 1.042 443 V CA -0.592 61.721 62.300 0.021 0.000 0.877 443 V CB 1.558 33.253 31.823 -0.214 0.000 0.996 443 V HN 0.737 nan 8.190 nan 0.000 0.425 444 L N 3.070 124.404 121.223 0.186 0.000 2.313 444 L HA 0.759 5.101 4.340 0.003 0.000 0.268 444 L C -0.308 176.684 176.870 0.204 0.000 1.010 444 L CA -0.613 54.344 54.840 0.195 0.000 0.814 444 L CB 2.176 44.348 42.059 0.189 0.000 1.304 444 L HN 0.705 nan 8.230 nan 0.000 0.441 445 E N 0.783 121.074 120.200 0.152 0.000 2.263 445 E HA 0.666 5.017 4.350 0.003 0.000 0.268 445 E C -1.696 174.862 176.600 -0.070 0.000 0.884 445 E CA -0.603 55.834 56.400 0.063 0.000 0.766 445 E CB 2.069 31.882 29.700 0.189 0.000 1.196 445 E HN 0.669 nan 8.360 nan 0.000 0.416 446 A N 3.673 126.380 122.820 -0.189 0.000 2.342 446 A HA 0.693 5.014 4.320 0.003 0.000 0.323 446 A C -0.849 176.608 177.584 -0.213 0.000 1.125 446 A CA -0.561 51.347 52.037 -0.214 0.000 0.785 446 A CB 1.330 20.160 19.000 -0.283 0.000 1.221 446 A HN 0.400 nan 8.150 nan 0.000 0.463 447 V N 0.000 119.831 119.914 -0.139 0.000 2.409 447 V HA 0.000 4.122 4.120 0.003 0.000 0.244 447 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 447 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556