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 1yvy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSESLAKYG ITGATNIVHN PSHEELFAAE TQASLEGFEK GTVTEMGAVN DATA SEQUENCE VMTGVYTGRS PKDKFIVKNE ASKEIWWTSD EFKNDNKPVT EEAWAQLKAL DATA SEQUENCE AGKELSNKPL YVVDLFCGAN ENTRLKIRFV MEVAWQAHFV TNMFIRPTEE DATA SEQUENCE ELKGFEPDFV VLNASKAKVE NFKELGLNSE TAVVFNLAEK MQIILNTWYG DATA SEQUENCE GEMKKGMFSM MNFYLPLQGI AAMHCSANTD LEGKNTAIFF GLSGTGKTTL DATA SEQUENCE STDPKRLLIG DDEHGWDDDG VFNFEGGCYA KVINLSKENE PDIWGAIKRN DATA SEQUENCE ALLENVTVDA NGKVDFADKS VTENTRVSYP IFHIKNIVKP VSKAPAAKRV DATA SEQUENCE IFLSADAFGV LPPVSILSKE QTKYYFLSGF TAKXXXXXXX XXXPTPTFSS DATA SEQUENCE CFGAAFLTLP PTKYAEVLVK RMEASGAKAY LVNTGWNGTG KRISIKDTRG DATA SEQUENCE IIDAILDGSI DTANTATIPY FNFTVPTELK GVDTKILDPR NTYADASEWE DATA SEQUENCE VKAKDLAERF QKNFKKF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.053 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 3 L N 1.323 122.512 121.223 -0.058 0.000 2.575 3 L HA 0.532 4.878 4.340 0.010 0.000 0.228 3 L C 2.366 179.200 176.870 -0.061 0.000 1.075 3 L CA 1.267 56.077 54.840 -0.050 0.000 0.867 3 L CB -0.145 41.883 42.059 -0.051 0.000 1.097 3 L HN 0.447 nan 8.230 nan 0.000 0.485 4 S N 0.868 116.531 115.700 -0.062 0.000 2.368 4 S HA -0.229 4.247 4.470 0.010 0.000 0.224 4 S C 1.752 176.295 174.600 -0.095 0.000 1.029 4 S CA 1.565 59.726 58.200 -0.064 0.000 0.988 4 S CB -0.348 62.821 63.200 -0.051 0.000 0.838 4 S HN 0.648 nan 8.310 nan 0.000 0.462 5 E N 0.540 120.680 120.200 -0.101 0.000 2.208 5 E HA -0.040 4.316 4.350 0.010 0.000 0.193 5 E C 1.986 178.458 176.600 -0.213 0.000 0.988 5 E CA 1.230 57.556 56.400 -0.124 0.000 0.828 5 E CB -0.309 29.335 29.700 -0.093 0.000 0.763 5 E HN 0.436 nan 8.360 nan 0.000 0.478 6 S N 1.250 116.802 115.700 -0.247 0.000 2.355 6 S HA -0.021 4.455 4.470 0.010 0.000 0.222 6 S C 1.973 176.044 174.600 -0.883 0.000 1.031 6 S CA 0.780 58.693 58.200 -0.479 0.000 0.993 6 S CB -0.192 62.860 63.200 -0.247 0.000 0.859 6 S HN 0.209 nan 8.310 nan 0.000 0.453 7 L N 1.075 122.057 121.223 -0.403 0.000 2.093 7 L HA -0.083 4.263 4.340 0.010 0.000 0.208 7 L C 2.711 179.467 176.870 -0.191 0.000 1.085 7 L CA 1.072 55.796 54.840 -0.193 0.000 0.755 7 L CB -0.626 41.430 42.059 -0.005 0.000 0.904 7 L HN 0.313 nan 8.230 nan 0.000 0.435 8 A N 0.537 123.243 122.820 -0.191 0.000 1.969 8 A HA -0.196 4.130 4.320 0.010 0.000 0.218 8 A C 2.604 180.101 177.584 -0.144 0.000 1.169 8 A CA 2.011 53.974 52.037 -0.124 0.000 0.635 8 A CB -0.575 18.364 19.000 -0.100 0.000 0.810 8 A HN 0.360 nan 8.150 nan 0.000 0.445 9 K N -1.337 118.899 120.400 -0.274 0.000 2.288 9 K HA -0.047 4.279 4.320 0.010 0.000 0.201 9 K C 1.536 178.073 176.600 -0.105 0.000 1.048 9 K CA 1.347 57.498 56.287 -0.226 0.000 0.956 9 K CB -0.914 31.398 32.500 -0.312 0.000 0.746 9 K HN 0.669 nan 8.250 nan 0.000 0.461 10 Y N -0.530 119.764 120.300 -0.010 0.000 2.511 10 Y HA 0.343 4.899 4.550 0.010 0.000 0.279 10 Y C 1.927 177.809 175.900 -0.030 0.000 1.157 10 Y CA -0.300 57.792 58.100 -0.014 0.000 1.300 10 Y CB -0.052 38.394 38.460 -0.024 0.000 1.052 10 Y HN 0.384 nan 8.280 nan 0.000 0.529 11 G N 0.343 109.186 108.800 0.073 0.000 2.144 11 G HA2 -0.244 3.722 3.960 0.010 0.000 0.218 11 G HA3 -0.244 3.722 3.960 0.010 0.000 0.218 11 G C -0.079 174.827 174.900 0.010 0.000 0.988 11 G CA -0.178 44.935 45.100 0.022 0.000 0.659 11 G HN 0.263 nan 8.290 nan 0.000 0.522 12 I N 2.247 122.833 120.570 0.028 0.000 2.339 12 I HA 0.576 4.752 4.170 0.010 0.000 0.290 12 I C 0.589 176.702 176.117 -0.007 0.000 0.994 12 I CA -0.113 61.196 61.300 0.016 0.000 1.191 12 I CB 1.844 39.875 38.000 0.052 0.000 1.343 12 I HN 0.277 nan 8.210 nan 0.000 0.458 13 T N 0.802 115.347 114.554 -0.014 0.000 2.906 13 T HA 0.675 5.031 4.350 0.010 0.000 0.295 13 T C 0.451 175.140 174.700 -0.019 0.000 1.075 13 T CA -0.193 61.894 62.100 -0.021 0.000 1.005 13 T CB 1.915 70.769 68.868 -0.023 0.000 1.136 13 T HN 0.978 nan 8.240 nan 0.000 0.498 14 G N 0.329 109.116 108.800 -0.021 0.000 2.137 14 G HA2 0.139 4.105 3.960 0.010 0.000 0.237 14 G HA3 0.139 4.105 3.960 0.010 0.000 0.237 14 G C 0.355 175.243 174.900 -0.021 0.000 1.002 14 G CA -0.101 44.988 45.100 -0.019 0.000 0.702 14 G HN 1.643 nan 8.290 nan 0.000 0.515 15 A N 0.642 123.449 122.820 -0.023 0.000 2.526 15 A HA 0.557 4.883 4.320 0.010 0.000 0.267 15 A C 1.756 179.322 177.584 -0.031 0.000 1.095 15 A CA 1.638 53.659 52.037 -0.027 0.000 0.775 15 A CB -0.022 18.963 19.000 -0.026 0.000 1.036 15 A HN 1.662 nan 8.150 nan 0.000 0.510 16 T N 0.563 115.097 114.554 -0.034 0.000 2.851 16 T HA -0.019 4.337 4.350 0.010 0.000 0.262 16 T C 0.668 175.342 174.700 -0.043 0.000 1.043 16 T CA 1.244 63.324 62.100 -0.033 0.000 1.140 16 T CB -0.242 68.609 68.868 -0.029 0.000 0.872 16 T HN 0.691 nan 8.240 nan 0.000 0.446 17 N N -0.561 118.102 118.700 -0.062 0.000 2.260 17 N HA 0.499 5.245 4.740 0.010 0.000 0.293 17 N C -1.915 173.528 175.510 -0.111 0.000 1.058 17 N CA -0.790 52.211 53.050 -0.082 0.000 0.824 17 N CB 1.904 40.333 38.487 -0.096 0.000 1.551 17 N HN 0.189 nan 8.380 nan 0.000 0.475 18 I N 3.414 123.928 120.570 -0.092 0.000 2.420 18 I HA 0.242 4.418 4.170 0.010 0.000 0.282 18 I C -0.514 175.556 176.117 -0.079 0.000 1.019 18 I CA -0.806 60.443 61.300 -0.085 0.000 1.130 18 I CB 1.788 39.768 38.000 -0.034 0.000 1.262 18 I HN 0.219 nan 8.210 nan 0.000 0.454 19 V N 5.977 125.797 119.914 -0.157 0.000 2.368 19 V HA 0.167 4.293 4.120 0.010 0.000 0.266 19 V C 0.185 176.309 176.094 0.049 0.000 1.045 19 V CA -0.411 61.835 62.300 -0.090 0.000 0.899 19 V CB 0.624 32.301 31.823 -0.243 0.000 1.006 19 V HN 0.585 nan 8.190 nan 0.000 0.470 20 H N 6.018 125.077 119.070 -0.017 0.000 2.519 20 H HA 0.255 4.817 4.556 0.010 0.000 0.316 20 H C 0.372 175.694 175.328 -0.009 0.000 1.065 20 H CA -0.401 55.638 56.048 -0.014 0.000 1.264 20 H CB 0.603 30.346 29.762 -0.033 0.000 1.413 20 H HN 0.799 nan 8.280 nan 0.000 0.465 21 N N 3.586 122.031 118.700 -0.425 0.000 2.714 21 N HA -0.153 4.593 4.740 0.010 0.000 0.253 21 N C -2.556 172.889 175.510 -0.109 0.000 1.024 21 N CA 0.575 53.431 53.050 -0.324 0.000 0.726 21 N CB -0.699 37.514 38.487 -0.457 0.000 0.908 21 N HN 0.593 nan 8.380 nan 0.000 0.542 22 P HA 0.052 nan 4.420 nan 0.000 0.266 22 P C 0.056 177.336 177.300 -0.032 0.000 1.195 22 P CA -0.050 63.067 63.100 0.028 0.000 0.768 22 P CB 0.712 32.488 31.700 0.127 0.000 0.838 23 S N 1.820 117.516 115.700 -0.006 0.000 2.614 23 S HA 0.090 4.566 4.470 0.010 0.000 0.265 23 S C 1.391 175.976 174.600 -0.026 0.000 1.303 23 S CA -0.457 57.728 58.200 -0.024 0.000 1.000 23 S CB 0.089 63.316 63.200 0.046 0.000 0.935 23 S HN 0.444 nan 8.310 nan 0.000 0.551 24 H N 1.693 120.799 119.070 0.060 0.000 2.390 24 H HA -0.097 4.464 4.556 0.010 0.000 0.298 24 H C 2.056 177.404 175.328 0.034 0.000 1.106 24 H CA 2.035 58.096 56.048 0.022 0.000 1.297 24 H CB -0.160 29.646 29.762 0.073 0.000 1.375 24 H HN 0.751 nan 8.280 nan 0.000 0.509 25 E N 1.212 121.516 120.200 0.174 0.000 2.031 25 E HA -0.173 4.183 4.350 0.010 0.000 0.193 25 E C 1.977 178.678 176.600 0.169 0.000 0.994 25 E CA 0.809 57.301 56.400 0.153 0.000 0.800 25 E CB -0.544 29.221 29.700 0.109 0.000 0.752 25 E HN 0.607 nan 8.360 nan 0.000 0.447 26 E N 0.761 121.034 120.200 0.122 0.000 2.160 26 E HA -0.112 4.244 4.350 0.010 0.000 0.195 26 E C 2.345 179.017 176.600 0.119 0.000 0.991 26 E CA 0.602 57.074 56.400 0.121 0.000 0.810 26 E CB -0.167 29.599 29.700 0.109 0.000 0.742 26 E HN 0.193 nan 8.360 nan 0.000 0.466 27 L N -0.140 121.128 121.223 0.075 0.000 2.044 27 L HA -0.136 4.210 4.340 0.010 0.000 0.205 27 L C 2.335 179.223 176.870 0.030 0.000 1.075 27 L CA 0.824 55.663 54.840 -0.001 0.000 0.747 27 L CB -0.399 41.568 42.059 -0.154 0.000 0.903 27 L HN 0.122 nan 8.230 nan 0.000 0.435 28 F N 1.060 120.974 119.950 -0.059 0.000 2.065 28 F HA -0.326 4.207 4.527 0.010 0.000 0.298 28 F C 2.457 178.272 175.800 0.025 0.000 1.112 28 F CA 1.526 59.515 58.000 -0.017 0.000 1.212 28 F CB -0.442 38.559 39.000 0.001 0.000 0.975 28 F HN 0.019 nan 8.300 nan 0.000 0.476 29 A N 0.370 123.228 122.820 0.063 0.000 1.883 29 A HA -0.122 4.204 4.320 0.010 0.000 0.217 29 A C 2.426 179.979 177.584 -0.051 0.000 1.186 29 A CA 2.186 54.214 52.037 -0.014 0.000 0.624 29 A CB -1.670 17.392 19.000 0.102 0.000 0.822 29 A HN 0.570 nan 8.150 nan 0.000 0.444 30 A N -0.325 122.508 122.820 0.021 0.000 1.902 30 A HA -0.174 4.152 4.320 0.010 0.000 0.217 30 A C 1.906 179.503 177.584 0.021 0.000 1.181 30 A CA 1.703 53.778 52.037 0.064 0.000 0.623 30 A CB -0.530 18.562 19.000 0.152 0.000 0.818 30 A HN 0.652 nan 8.150 nan 0.000 0.443 31 E N -0.451 119.731 120.200 -0.031 0.000 2.150 31 E HA -0.094 4.262 4.350 0.010 0.000 0.193 31 E C 1.107 177.650 176.600 -0.095 0.000 0.985 31 E CA 1.329 57.722 56.400 -0.010 0.000 0.814 31 E CB -0.208 29.492 29.700 -0.001 0.000 0.752 31 E HN 0.735 nan 8.360 nan 0.000 0.466 32 T N -1.293 113.116 114.554 -0.242 0.000 3.268 32 T HA 0.300 4.656 4.350 0.010 0.000 0.244 32 T C 0.106 174.726 174.700 -0.133 0.000 0.915 32 T CA -0.338 61.609 62.100 -0.256 0.000 0.935 32 T CB 0.071 68.629 68.868 -0.517 0.000 1.110 32 T HN 0.045 nan 8.240 nan 0.000 0.573 33 Q N 0.053 119.816 119.800 -0.060 0.000 2.290 33 Q HA 0.851 5.197 4.340 0.010 0.000 0.259 33 Q C 1.399 177.393 176.000 -0.010 0.000 0.941 33 Q CA -0.354 55.437 55.803 -0.020 0.000 0.912 33 Q CB 1.235 29.981 28.738 0.013 0.000 1.244 33 Q HN 0.646 nan 8.270 nan 0.000 0.441 34 A N 1.083 123.897 122.820 -0.010 0.000 1.978 34 A HA -0.119 4.207 4.320 0.010 0.000 0.220 34 A C 2.403 179.986 177.584 -0.001 0.000 1.170 34 A CA 2.335 54.367 52.037 -0.008 0.000 0.636 34 A CB -0.620 18.375 19.000 -0.007 0.000 0.810 34 A HN 1.597 nan 8.150 nan 0.000 0.448 35 S N -0.065 115.640 115.700 0.009 0.000 2.399 35 S HA 0.013 4.489 4.470 0.010 0.000 0.231 35 S C 0.805 175.418 174.600 0.022 0.000 1.022 35 S CA 0.256 58.465 58.200 0.015 0.000 0.983 35 S CB -0.901 62.313 63.200 0.023 0.000 0.803 35 S HN 0.421 nan 8.310 nan 0.000 0.480 36 L N 2.594 123.836 121.223 0.031 0.000 2.660 36 L HA 0.297 4.643 4.340 0.010 0.000 0.272 36 L C 0.918 177.801 176.870 0.022 0.000 1.194 36 L CA 0.367 55.237 54.840 0.049 0.000 0.945 36 L CB -0.757 41.342 42.059 0.067 0.000 1.212 36 L HN 0.576 nan 8.230 nan 0.000 0.490 37 E N 2.796 123.009 120.200 0.021 0.000 2.232 37 E HA 0.676 5.032 4.350 0.010 0.000 0.264 37 E C 0.655 177.212 176.600 -0.072 0.000 0.973 37 E CA -0.148 56.235 56.400 -0.029 0.000 0.849 37 E CB 1.387 31.074 29.700 -0.021 0.000 1.198 37 E HN 0.912 nan 8.360 nan 0.000 0.407 38 G N -0.389 108.290 108.800 -0.200 0.000 2.564 38 G HA2 -0.265 3.701 3.960 0.010 0.000 0.273 38 G HA3 -0.265 3.701 3.960 0.010 0.000 0.273 38 G C 0.646 175.251 174.900 -0.492 0.000 1.242 38 G CA 0.609 45.434 45.100 -0.458 0.000 0.951 38 G HN 1.120 nan 8.290 nan 0.000 0.564 39 F N 1.561 121.334 119.950 -0.296 0.000 2.816 39 F HA 0.233 4.766 4.527 0.010 0.000 0.302 39 F C 2.426 178.204 175.800 -0.038 0.000 1.178 39 F CA 1.067 58.837 58.000 -0.384 0.000 1.421 39 F CB 0.118 38.562 39.000 -0.928 0.000 1.114 39 F HN 0.450 nan 8.300 nan 0.000 0.573 40 E N 0.991 121.323 120.200 0.221 0.000 2.285 40 E HA -0.047 4.309 4.350 0.010 0.000 0.194 40 E C 1.475 178.294 176.600 0.367 0.000 0.997 40 E CA 0.313 56.990 56.400 0.462 0.000 0.845 40 E CB -0.006 29.897 29.700 0.338 0.000 0.782 40 E HN 0.374 nan 8.360 nan 0.000 0.491 41 K N 1.573 122.070 120.400 0.160 0.000 2.401 41 K HA 0.338 4.664 4.320 0.010 0.000 0.278 41 K C 0.140 176.759 176.600 0.031 0.000 1.018 41 K CA 0.471 56.805 56.287 0.077 0.000 0.981 41 K CB 0.723 33.226 32.500 0.004 0.000 0.933 41 K HN 0.163 nan 8.250 nan 0.000 0.477 42 G N 0.989 109.795 108.800 0.010 0.000 2.420 42 G HA2 0.593 4.559 3.960 0.010 0.000 0.331 42 G HA3 0.593 4.559 3.960 0.010 0.000 0.331 42 G C -0.624 174.239 174.900 -0.062 0.000 1.168 42 G CA -0.285 44.788 45.100 -0.045 0.000 0.936 42 G HN 0.647 nan 8.290 nan 0.000 0.479 43 T N 0.638 115.157 114.554 -0.058 0.000 2.841 43 T HA 0.418 4.774 4.350 0.010 0.000 0.283 43 T C -0.034 174.660 174.700 -0.010 0.000 1.000 43 T CA -0.359 61.715 62.100 -0.043 0.000 0.977 43 T CB 1.860 70.701 68.868 -0.044 0.000 0.979 43 T HN 0.343 nan 8.240 nan 0.000 0.446 44 V N 4.445 124.370 119.914 0.019 0.000 2.455 44 V HA 0.314 4.440 4.120 0.010 0.000 0.273 44 V C 1.204 177.326 176.094 0.047 0.000 1.045 44 V CA -0.567 61.790 62.300 0.095 0.000 0.976 44 V CB 0.372 32.301 31.823 0.176 0.000 0.993 44 V HN 1.116 nan 8.190 nan 0.000 0.475 45 T N 1.142 115.715 114.554 0.031 0.000 2.824 45 T HA 0.271 4.627 4.350 0.010 0.000 0.277 45 T C 1.111 175.810 174.700 -0.001 0.000 0.975 45 T CA -0.071 62.021 62.100 -0.013 0.000 0.966 45 T CB 1.066 69.900 68.868 -0.057 0.000 1.054 45 T HN 0.816 nan 8.240 nan 0.000 0.533 46 E N 0.251 120.440 120.200 -0.018 0.000 2.338 46 E HA -0.105 4.251 4.350 0.010 0.000 0.197 46 E C 1.698 178.293 176.600 -0.009 0.000 1.007 46 E CA 0.743 57.141 56.400 -0.004 0.000 0.849 46 E CB -0.424 29.277 29.700 0.002 0.000 0.774 46 E HN 0.681 nan 8.360 nan 0.000 0.506 47 M N 0.188 119.770 119.600 -0.031 0.000 2.618 47 M HA 0.148 4.634 4.480 0.010 0.000 0.240 47 M C 1.400 177.674 176.300 -0.043 0.000 1.123 47 M CA 0.936 56.204 55.300 -0.055 0.000 1.060 47 M CB 0.423 32.957 32.600 -0.110 0.000 1.535 47 M HN 0.509 nan 8.290 nan 0.000 0.507 48 G N 0.552 109.346 108.800 -0.011 0.000 2.299 48 G HA2 -0.260 3.706 3.960 0.010 0.000 0.237 48 G HA3 -0.260 3.706 3.960 0.010 0.000 0.237 48 G C 0.316 175.241 174.900 0.042 0.000 1.027 48 G CA 0.051 45.149 45.100 -0.003 0.000 0.619 48 G HN 0.676 nan 8.290 nan 0.000 0.513 49 A N 0.417 123.263 122.820 0.043 0.000 2.371 49 A HA 0.706 5.032 4.320 0.010 0.000 0.257 49 A C 0.680 178.341 177.584 0.128 0.000 1.089 49 A CA 0.407 52.504 52.037 0.100 0.000 0.794 49 A CB 0.968 20.014 19.000 0.076 0.000 1.029 49 A HN 1.171 nan 8.150 nan 0.000 0.488 50 V N 2.820 122.849 119.914 0.191 0.000 2.834 50 V HA 0.271 4.397 4.120 0.010 0.000 0.301 50 V C 0.548 176.679 176.094 0.063 0.000 1.066 50 V CA -0.614 61.775 62.300 0.149 0.000 1.052 50 V CB 1.351 33.294 31.823 0.200 0.000 1.021 50 V HN 0.978 nan 8.190 nan 0.000 0.480 51 N N 1.708 120.400 118.700 -0.014 0.000 2.225 51 N HA 0.682 5.428 4.740 0.010 0.000 0.298 51 N C -1.371 174.038 175.510 -0.168 0.000 1.076 51 N CA -0.310 52.690 53.050 -0.084 0.000 0.792 51 N CB 2.593 41.031 38.487 -0.082 0.000 1.498 51 N HN 0.567 nan 8.380 nan 0.000 0.474 52 V N -0.272 119.464 119.914 -0.297 0.000 3.130 52 V HA 0.667 4.793 4.120 0.010 0.000 0.310 52 V C -0.529 175.356 176.094 -0.349 0.000 1.158 52 V CA -0.983 61.054 62.300 -0.438 0.000 1.029 52 V CB 2.179 33.361 31.823 -1.069 0.000 1.057 52 V HN 0.531 nan 8.190 nan 0.000 0.436 53 M N 2.446 121.911 119.600 -0.225 0.000 2.472 53 M HA 0.448 4.934 4.480 0.010 0.000 0.331 53 M C 0.708 176.898 176.300 -0.183 0.000 1.170 53 M CA -0.054 55.168 55.300 -0.130 0.000 1.009 53 M CB 1.536 34.157 32.600 0.036 0.000 1.672 53 M HN 1.006 nan 8.290 nan 0.000 0.453 54 T N -2.153 112.272 114.554 -0.215 0.000 3.092 54 T HA 0.473 4.829 4.350 0.010 0.000 0.258 54 T C 0.963 175.276 174.700 -0.646 0.000 1.031 54 T CA 0.246 62.255 62.100 -0.152 0.000 0.925 54 T CB -0.050 68.932 68.868 0.191 0.000 1.036 54 T HN 1.041 nan 8.240 nan 0.000 0.544 55 G N 1.413 109.500 108.800 -1.188 0.000 2.514 55 G HA2 -0.322 3.644 3.960 0.010 0.000 0.265 55 G HA3 -0.322 3.644 3.960 0.010 0.000 0.265 55 G C 0.689 175.250 174.900 -0.565 0.000 1.150 55 G CA -0.054 44.084 45.100 -1.603 0.000 0.959 55 G HN 0.480 nan 8.290 nan 0.000 0.556 56 V N 0.314 119.999 119.914 -0.382 0.000 2.515 56 V HA 0.080 4.206 4.120 0.010 0.000 0.250 56 V C 1.224 177.104 176.094 -0.356 0.000 1.058 56 V CA 2.179 64.297 62.300 -0.302 0.000 1.064 56 V CB -0.596 31.043 31.823 -0.308 0.000 0.675 56 V HN 0.407 nan 8.190 nan 0.000 0.461 57 Y N 0.192 120.460 120.300 -0.053 0.000 2.331 57 Y HA 0.389 4.945 4.550 0.010 0.000 0.338 57 Y C 1.029 176.916 175.900 -0.021 0.000 0.976 57 Y CA -0.262 57.825 58.100 -0.021 0.000 1.137 57 Y CB 1.386 39.878 38.460 0.053 0.000 1.172 57 Y HN 0.029 nan 8.280 nan 0.000 0.478 58 T N -0.762 113.799 114.554 0.012 0.000 3.266 58 T HA 0.642 4.998 4.350 0.010 0.000 0.278 58 T C 0.329 174.760 174.700 -0.447 0.000 1.010 58 T CA -0.121 61.951 62.100 -0.047 0.000 0.909 58 T CB -0.125 68.719 68.868 -0.040 0.000 1.122 58 T HN 0.819 nan 8.240 nan 0.000 0.536 59 G N 0.369 108.696 108.800 -0.788 0.000 2.506 59 G HA2 0.511 4.477 3.960 0.010 0.000 0.292 59 G HA3 0.511 4.477 3.960 0.010 0.000 0.292 59 G C -1.334 173.170 174.900 -0.661 0.000 1.425 59 G CA -1.249 43.096 45.100 -1.258 0.000 0.788 59 G HN 0.259 nan 8.290 nan 0.000 0.490 60 R N -0.447 119.893 120.500 -0.267 0.000 2.734 60 R HA 0.403 4.749 4.340 0.010 0.000 0.266 60 R C -0.045 176.286 176.300 0.052 0.000 1.044 60 R CA 0.386 56.551 56.100 0.108 0.000 1.128 60 R CB 0.917 31.377 30.300 0.267 0.000 1.010 60 R HN 0.342 nan 8.270 nan 0.000 0.461 61 S N 2.634 118.355 115.700 0.036 0.000 2.112 61 S HA 0.227 4.703 4.470 0.010 0.000 0.151 61 S C -1.615 172.990 174.600 0.007 0.000 1.723 61 S CA -1.539 56.660 58.200 -0.002 0.000 1.263 61 S CB 0.713 63.798 63.200 -0.191 0.000 1.194 61 S HN 0.479 nan 8.310 nan 0.000 0.419 62 P HA -0.165 nan 4.420 nan 0.000 0.218 62 P C 0.758 178.011 177.300 -0.078 0.000 1.146 62 P CA 1.091 64.178 63.100 -0.022 0.000 0.813 62 P CB 0.131 31.808 31.700 -0.039 0.000 0.778 63 K N -0.514 119.859 120.400 -0.045 0.000 2.365 63 K HA -0.036 4.290 4.320 0.010 0.000 0.199 63 K C 0.949 177.531 176.600 -0.030 0.000 1.045 63 K CA 0.810 57.065 56.287 -0.054 0.000 0.962 63 K CB -0.116 32.392 32.500 0.012 0.000 0.759 63 K HN 0.197 nan 8.250 nan 0.000 0.469 64 D N 0.833 121.245 120.400 0.021 0.000 2.368 64 D HA -0.008 4.638 4.640 0.010 0.000 0.218 64 D C -0.163 176.263 176.300 0.210 0.000 1.112 64 D CA 0.210 54.328 54.000 0.197 0.000 0.834 64 D CB 0.418 41.267 40.800 0.082 0.000 0.953 64 D HN 0.047 nan 8.370 nan 0.000 0.505 65 K N 0.896 121.254 120.400 -0.070 0.000 2.248 65 K HA 0.341 4.667 4.320 0.010 0.000 0.281 65 K C -1.111 175.332 176.600 -0.262 0.000 1.054 65 K CA -0.188 56.113 56.287 0.023 0.000 0.903 65 K CB 0.531 33.066 32.500 0.058 0.000 1.077 65 K HN -0.303 nan 8.250 nan 0.000 0.474 66 F N 3.623 123.714 119.950 0.235 0.000 2.620 66 F HA 0.552 5.086 4.527 0.010 0.000 0.320 66 F C -0.173 175.826 175.800 0.331 0.000 1.069 66 F CA -0.923 57.221 58.000 0.240 0.000 0.953 66 F CB 1.510 40.629 39.000 0.198 0.000 1.322 66 F HN 0.210 nan 8.300 nan 0.000 0.479 67 I N 1.759 122.628 120.570 0.498 0.000 2.533 67 I HA 0.343 4.519 4.170 0.010 0.000 0.290 67 I C -1.055 175.310 176.117 0.413 0.000 1.056 67 I CA -1.194 60.343 61.300 0.395 0.000 1.057 67 I CB 2.086 40.187 38.000 0.169 0.000 1.240 67 I HN 0.140 nan 8.210 nan 0.000 0.423 68 V N 4.788 124.843 119.914 0.234 0.000 2.529 68 V HA -0.003 4.123 4.120 0.010 0.000 0.292 68 V C 0.458 176.651 176.094 0.165 0.000 1.028 68 V CA -0.168 62.207 62.300 0.125 0.000 1.074 68 V CB 0.405 32.149 31.823 -0.132 0.000 0.958 68 V HN 0.588 nan 8.190 nan 0.000 0.481 69 K N 5.595 126.033 120.400 0.064 0.000 2.262 69 K HA 0.267 4.593 4.320 0.010 0.000 0.288 69 K C -0.099 176.481 176.600 -0.033 0.000 1.090 69 K CA 0.078 56.318 56.287 -0.078 0.000 0.918 69 K CB -0.160 32.129 32.500 -0.351 0.000 1.139 69 K HN 0.978 nan 8.250 nan 0.000 0.462 70 N N 1.127 119.851 118.700 0.040 0.000 3.204 70 N HA 0.247 4.993 4.740 0.010 0.000 0.285 70 N C 0.674 176.222 175.510 0.062 0.000 1.536 70 N CA -0.227 52.834 53.050 0.018 0.000 0.832 70 N CB 0.179 38.658 38.487 -0.013 0.000 1.645 70 N HN 0.107 nan 8.380 nan 0.000 0.586 71 E N -0.260 119.968 120.200 0.046 0.000 2.118 71 E HA -0.040 4.316 4.350 0.010 0.000 0.195 71 E C 1.858 178.514 176.600 0.095 0.000 0.992 71 E CA 2.121 58.562 56.400 0.068 0.000 0.804 71 E CB -1.310 28.419 29.700 0.048 0.000 0.741 71 E HN 0.786 nan 8.360 nan 0.000 0.458 72 A N 1.171 124.036 122.820 0.076 0.000 2.024 72 A HA -0.036 4.290 4.320 0.010 0.000 0.220 72 A C 2.413 180.064 177.584 0.112 0.000 1.164 72 A CA 2.221 54.314 52.037 0.094 0.000 0.643 72 A CB -0.355 18.677 19.000 0.052 0.000 0.806 72 A HN 0.899 nan 8.150 nan 0.000 0.451 73 S N -2.344 113.428 115.700 0.120 0.000 2.574 73 S HA 0.418 4.894 4.470 0.010 0.000 0.242 73 S C 1.352 176.129 174.600 0.295 0.000 0.982 73 S CA 0.626 58.900 58.200 0.124 0.000 0.977 73 S CB 0.215 63.522 63.200 0.179 0.000 0.814 73 S HN 0.646 nan 8.310 nan 0.000 0.464 74 K N 1.812 122.372 120.400 0.267 0.000 2.147 74 K HA 0.019 4.345 4.320 0.010 0.000 0.205 74 K C 1.706 178.463 176.600 0.262 0.000 1.049 74 K CA 1.399 57.860 56.287 0.291 0.000 0.936 74 K CB -0.842 31.767 32.500 0.181 0.000 0.722 74 K HN 0.509 nan 8.250 nan 0.000 0.446 75 E N 0.134 120.466 120.200 0.220 0.000 2.502 75 E HA 0.084 4.440 4.350 0.010 0.000 0.194 75 E C 0.252 176.939 176.600 0.144 0.000 1.062 75 E CA -0.189 56.319 56.400 0.180 0.000 0.867 75 E CB -0.115 29.681 29.700 0.160 0.000 0.888 75 E HN 0.443 nan 8.360 nan 0.000 0.510 76 I N 1.025 121.578 120.570 -0.027 0.000 2.752 76 I HA -0.135 4.041 4.170 0.010 0.000 0.287 76 I C 0.566 176.397 176.117 -0.477 0.000 1.188 76 I CA -0.098 60.941 61.300 -0.436 0.000 1.427 76 I CB 0.097 37.390 38.000 -1.178 0.000 1.365 76 I HN 0.163 nan 8.210 nan 0.000 0.585 77 W N 8.831 129.835 121.300 -0.493 0.000 1.606 77 W HA 0.232 4.899 4.660 0.012 0.000 0.455 77 W C -0.505 175.792 176.519 -0.369 0.000 0.711 77 W CA -1.609 55.531 57.345 -0.341 0.000 1.876 77 W CB -0.446 28.859 29.460 -0.260 0.000 1.776 77 W HN 0.359 nan 8.180 nan 0.000 0.229 78 W N 3.061 124.264 121.300 -0.162 0.000 2.209 78 W HA 0.085 4.752 4.660 0.011 0.000 0.344 78 W C 1.505 177.736 176.519 -0.481 0.000 1.285 78 W CA 0.202 57.385 57.345 -0.269 0.000 1.267 78 W CB 0.306 29.689 29.460 -0.128 0.000 1.167 78 W HN 0.037 nan 8.180 nan 0.000 0.574 79 T N 1.924 116.374 114.554 -0.174 0.000 2.898 79 T HA 0.471 4.827 4.350 0.010 0.000 0.301 79 T C 0.096 174.731 174.700 -0.107 0.000 1.049 79 T CA 0.083 62.011 62.100 -0.288 0.000 1.095 79 T CB 0.265 69.004 68.868 -0.216 0.000 0.976 79 T HN 0.589 nan 8.240 nan 0.000 0.539 80 S N 2.290 117.935 115.700 -0.092 0.000 2.636 80 S HA 0.286 4.762 4.470 0.010 0.000 0.268 80 S C 0.508 175.103 174.600 -0.008 0.000 1.159 80 S CA -0.649 57.536 58.200 -0.024 0.000 0.815 80 S CB 1.029 64.232 63.200 0.005 0.000 1.130 80 S HN 0.611 nan 8.310 nan 0.000 0.471 81 D N 1.141 121.540 120.400 -0.002 0.000 2.133 81 D HA -0.191 4.455 4.640 0.010 0.000 0.192 81 D C 1.848 178.146 176.300 -0.003 0.000 1.001 81 D CA 2.262 56.259 54.000 -0.005 0.000 0.844 81 D CB -0.062 40.735 40.800 -0.004 0.000 0.944 81 D HN 0.703 nan 8.370 nan 0.000 0.447 82 E N -0.548 119.662 120.200 0.017 0.000 2.072 82 E HA -0.164 4.192 4.350 0.010 0.000 0.191 82 E C 0.640 177.261 176.600 0.035 0.000 0.985 82 E CA 0.674 57.085 56.400 0.018 0.000 0.801 82 E CB -0.436 29.293 29.700 0.047 0.000 0.750 82 E HN 0.403 nan 8.360 nan 0.000 0.452 83 F N 1.282 121.174 119.950 -0.096 0.000 2.716 83 F HA 0.306 4.839 4.527 0.009 0.000 0.354 83 F C -0.455 175.207 175.800 -0.230 0.000 1.168 83 F CA -1.135 56.782 58.000 -0.138 0.000 1.045 83 F CB 1.439 40.401 39.000 -0.065 0.000 1.311 83 F HN -0.266 nan 8.300 nan 0.000 0.477 84 K N 5.072 125.576 120.400 0.174 0.000 2.297 84 K HA 0.296 4.622 4.320 0.010 0.000 0.286 84 K C -0.977 175.568 176.600 -0.092 0.000 1.053 84 K CA -0.180 56.097 56.287 -0.017 0.000 0.940 84 K CB 0.689 33.172 32.500 -0.029 0.000 1.019 84 K HN 0.820 nan 8.250 nan 0.000 0.475 85 N N 1.637 120.135 118.700 -0.338 0.000 2.831 85 N HA 0.188 4.934 4.740 0.010 0.000 0.276 85 N C -0.436 174.875 175.510 -0.333 0.000 1.416 85 N CA -0.734 52.050 53.050 -0.444 0.000 0.799 85 N CB 0.762 38.619 38.487 -1.050 0.000 1.554 85 N HN 0.300 nan 8.380 nan 0.000 0.541 86 D N -0.925 119.296 120.400 -0.298 0.000 2.347 86 D HA -0.035 4.611 4.640 0.010 0.000 0.215 86 D C -0.479 175.667 176.300 -0.257 0.000 0.976 86 D CA 0.656 54.507 54.000 -0.248 0.000 0.884 86 D CB -0.575 40.098 40.800 -0.211 0.000 0.915 86 D HN 0.562 nan 8.370 nan 0.000 0.526 87 N N 1.625 120.150 118.700 -0.292 0.000 2.605 87 N HA 0.036 4.782 4.740 0.010 0.000 0.282 87 N C -0.309 175.190 175.510 -0.018 0.000 1.206 87 N CA 0.162 53.064 53.050 -0.247 0.000 1.074 87 N CB 0.305 38.528 38.487 -0.440 0.000 1.434 87 N HN -0.051 nan 8.380 nan 0.000 0.506 88 K N 2.820 123.207 120.400 -0.021 0.000 2.227 88 K HA 0.272 4.598 4.320 0.010 0.000 0.280 88 K C -2.267 174.582 176.600 0.414 0.000 1.041 88 K CA -1.846 54.488 56.287 0.079 0.000 0.905 88 K CB 1.190 33.491 32.500 -0.332 0.000 1.068 88 K HN 0.226 nan 8.250 nan 0.000 0.470 89 P HA 0.052 nan 4.420 nan 0.000 0.275 89 P C -0.801 176.645 177.300 0.244 0.000 1.227 89 P CA -0.282 62.911 63.100 0.155 0.000 0.781 89 P CB 1.270 32.745 31.700 -0.374 0.000 0.906 90 V N 2.609 122.636 119.914 0.187 0.000 2.962 90 V HA 0.492 4.618 4.120 0.010 0.000 0.313 90 V C 0.098 176.224 176.094 0.054 0.000 1.099 90 V CA -0.510 61.858 62.300 0.113 0.000 0.971 90 V CB 2.425 34.337 31.823 0.148 0.000 1.028 90 V HN 0.814 nan 8.190 nan 0.000 0.430 91 T N 1.228 115.798 114.554 0.027 0.000 2.882 91 T HA 0.347 4.703 4.350 0.010 0.000 0.287 91 T C 0.850 175.595 174.700 0.074 0.000 1.014 91 T CA -0.296 61.817 62.100 0.022 0.000 1.049 91 T CB 1.107 69.977 68.868 0.003 0.000 1.001 91 T HN 0.724 nan 8.240 nan 0.000 0.525 92 E N 0.981 121.216 120.200 0.058 0.000 2.204 92 E HA -0.127 4.229 4.350 0.010 0.000 0.195 92 E C 2.551 179.236 176.600 0.141 0.000 0.990 92 E CA 1.548 58.009 56.400 0.100 0.000 0.821 92 E CB -0.449 29.282 29.700 0.052 0.000 0.750 92 E HN 0.954 nan 8.360 nan 0.000 0.477 93 E N 1.328 121.577 120.200 0.081 0.000 2.047 93 E HA -0.066 4.290 4.350 0.010 0.000 0.191 93 E C 2.101 178.741 176.600 0.067 0.000 0.987 93 E CA 1.325 57.761 56.400 0.061 0.000 0.799 93 E CB -0.720 28.995 29.700 0.024 0.000 0.752 93 E HN 0.291 nan 8.360 nan 0.000 0.449 94 A N -0.010 122.849 122.820 0.064 0.000 1.940 94 A HA -0.132 4.194 4.320 0.010 0.000 0.219 94 A C 2.213 179.849 177.584 0.087 0.000 1.176 94 A CA 1.679 53.741 52.037 0.042 0.000 0.631 94 A CB -0.908 18.097 19.000 0.009 0.000 0.814 94 A HN 0.798 nan 8.150 nan 0.000 0.446 95 W N 0.783 122.072 121.300 -0.017 0.000 2.354 95 W HA -0.204 4.462 4.660 0.010 0.000 0.315 95 W C 2.320 178.834 176.519 -0.010 0.000 1.206 95 W CA 2.154 59.496 57.345 -0.006 0.000 1.290 95 W CB -0.536 28.932 29.460 0.014 0.000 1.152 95 W HN 0.431 nan 8.180 nan 0.000 0.489 96 A N 0.978 123.862 122.820 0.107 0.000 1.903 96 A HA -0.323 4.003 4.320 0.010 0.000 0.219 96 A C 1.965 179.475 177.584 -0.123 0.000 1.191 96 A CA 2.367 54.398 52.037 -0.010 0.000 0.638 96 A CB -1.191 17.846 19.000 0.063 0.000 0.823 96 A HN 0.591 nan 8.150 nan 0.000 0.451 97 Q N -0.896 118.850 119.800 -0.090 0.000 2.172 97 Q HA 0.013 4.359 4.340 0.010 0.000 0.200 97 Q C 2.062 177.964 176.000 -0.162 0.000 0.964 97 Q CA 1.103 56.845 55.803 -0.101 0.000 0.855 97 Q CB -0.202 28.499 28.738 -0.061 0.000 0.918 97 Q HN 0.714 nan 8.270 nan 0.000 0.444 98 L N 0.406 121.493 121.223 -0.227 0.000 2.217 98 L HA -0.126 4.220 4.340 0.010 0.000 0.211 98 L C 2.403 179.014 176.870 -0.432 0.000 1.107 98 L CA 0.934 55.601 54.840 -0.289 0.000 0.783 98 L CB -0.231 41.659 42.059 -0.281 0.000 0.919 98 L HN 0.106 nan 8.230 nan 0.000 0.442 99 K N 0.369 120.410 120.400 -0.598 0.000 2.296 99 K HA -0.036 4.290 4.320 0.010 0.000 0.200 99 K C 2.083 178.511 176.600 -0.286 0.000 1.048 99 K CA 0.811 56.754 56.287 -0.574 0.000 0.966 99 K CB 0.143 32.223 32.500 -0.700 0.000 0.754 99 K HN 0.231 nan 8.250 nan 0.000 0.466 100 A N 1.256 123.945 122.820 -0.219 0.000 1.872 100 A HA -0.068 4.258 4.320 0.010 0.000 0.214 100 A C 2.009 179.524 177.584 -0.115 0.000 1.187 100 A CA 0.916 52.876 52.037 -0.129 0.000 0.614 100 A CB -0.528 nan 19.000 nan 0.000 0.826 100 A HN 0.250 nan 8.150 nan 0.000 0.442 101 L N -0.514 120.634 121.223 -0.126 0.000 1.989 101 L HA -0.233 4.113 4.340 0.010 0.000 0.211 101 L C 3.141 179.945 176.870 -0.110 0.000 1.071 101 L CA 1.301 56.080 54.840 -0.101 0.000 0.749 101 L CB -0.635 41.365 42.059 -0.098 0.000 0.890 101 L HN 0.437 nan 8.230 nan 0.000 0.431 102 A N 0.307 123.035 122.820 -0.153 0.000 1.865 102 A HA -0.170 4.156 4.320 0.010 0.000 0.217 102 A C 2.420 179.939 177.584 -0.108 0.000 1.191 102 A CA 1.951 53.899 52.037 -0.149 0.000 0.623 102 A CB -1.512 17.366 19.000 -0.205 0.000 0.826 102 A HN 0.458 nan 8.150 nan 0.000 0.444 103 G N -0.428 108.310 108.800 -0.104 0.000 2.476 103 G HA2 -0.288 3.678 3.960 0.010 0.000 0.218 103 G HA3 -0.288 3.678 3.960 0.010 0.000 0.218 103 G C 1.701 176.574 174.900 -0.046 0.000 1.164 103 G CA 1.307 46.371 45.100 -0.059 0.000 0.768 103 G HN 0.591 nan 8.290 nan 0.000 0.560 104 K N 0.036 120.404 120.400 -0.052 0.000 2.002 104 K HA -0.098 4.228 4.320 0.010 0.000 0.209 104 K C 2.414 178.993 176.600 -0.034 0.000 1.048 104 K CA 1.381 57.645 56.287 -0.038 0.000 0.930 104 K CB -0.181 32.296 32.500 -0.038 0.000 0.714 104 K HN 0.272 nan 8.250 nan 0.000 0.438 105 E N 1.247 121.421 120.200 -0.044 0.000 2.171 105 E HA -0.160 4.196 4.350 0.010 0.000 0.197 105 E C 1.093 177.670 176.600 -0.038 0.000 0.997 105 E CA 1.279 57.654 56.400 -0.041 0.000 0.810 105 E CB -0.052 29.611 29.700 -0.061 0.000 0.738 105 E HN 0.248 nan 8.360 nan 0.000 0.467 106 L N 0.294 121.492 121.223 -0.041 0.000 2.791 106 L HA 0.281 4.627 4.340 0.010 0.000 0.239 106 L C 0.001 176.862 176.870 -0.016 0.000 1.203 106 L CA -0.352 54.470 54.840 -0.029 0.000 1.002 106 L CB 0.390 42.429 42.059 -0.033 0.000 1.295 106 L HN -0.105 nan 8.230 nan 0.000 0.504 107 S N 0.217 115.906 115.700 -0.017 0.000 2.537 107 S HA 0.370 4.846 4.470 0.010 0.000 0.301 107 S C 0.132 174.724 174.600 -0.013 0.000 1.092 107 S CA -0.591 57.600 58.200 -0.014 0.000 1.048 107 S CB 1.206 64.396 63.200 -0.016 0.000 1.053 107 S HN 0.403 nan 8.310 nan 0.000 0.501 108 N N 1.847 120.539 118.700 -0.014 0.000 2.746 108 N HA -0.164 4.582 4.740 0.010 0.000 0.250 108 N C -0.748 174.755 175.510 -0.011 0.000 1.055 108 N CA 1.194 54.236 53.050 -0.013 0.000 0.699 108 N CB -1.351 37.130 38.487 -0.010 0.000 0.919 108 N HN 0.840 nan 8.380 nan 0.000 0.548 109 K N -2.526 117.865 120.400 -0.016 0.000 2.642 109 K HA 0.442 4.768 4.320 0.010 0.000 0.290 109 K C -3.444 173.135 176.600 -0.034 0.000 1.006 109 K CA -1.472 54.805 56.287 -0.016 0.000 0.869 109 K CB 1.846 34.344 32.500 -0.003 0.000 1.499 109 K HN -0.258 nan 8.250 nan 0.000 0.403 110 P HA 0.126 nan 4.420 nan 0.000 0.270 110 P C -0.688 176.527 177.300 -0.141 0.000 1.242 110 P CA -0.060 62.976 63.100 -0.107 0.000 0.768 110 P CB 0.465 32.099 31.700 -0.110 0.000 0.820 111 L N 4.408 125.534 121.223 -0.161 0.000 2.332 111 L HA 0.488 4.834 4.340 0.010 0.000 0.269 111 L C 0.031 176.741 176.870 -0.267 0.000 1.016 111 L CA -1.175 53.596 54.840 -0.115 0.000 0.809 111 L CB 0.898 42.941 42.059 -0.027 0.000 1.280 111 L HN 0.294 nan 8.230 nan 0.000 0.447 112 Y N 0.120 120.419 120.300 -0.003 0.000 2.364 112 Y HA 0.565 5.121 4.550 0.010 0.000 0.340 112 Y C -0.376 175.526 175.900 0.003 0.000 0.975 112 Y CA -0.755 57.343 58.100 -0.003 0.000 1.089 112 Y CB 2.157 40.606 38.460 -0.019 0.000 1.192 112 Y HN 0.047 nan 8.280 nan 0.000 0.454 113 V N 4.425 124.417 119.914 0.131 0.000 2.531 113 V HA 0.549 4.675 4.120 0.010 0.000 0.301 113 V C -1.024 175.055 176.094 -0.026 0.000 1.034 113 V CA -0.885 61.467 62.300 0.087 0.000 0.865 113 V CB 1.830 33.734 31.823 0.135 0.000 0.995 113 V HN 0.501 nan 8.190 nan 0.000 0.424 114 V N 3.359 123.248 119.914 -0.042 0.000 2.443 114 V HA 0.479 4.605 4.120 0.010 0.000 0.293 114 V C -0.899 175.056 176.094 -0.232 0.000 1.021 114 V CA -0.718 61.482 62.300 -0.166 0.000 0.848 114 V CB 1.856 33.648 31.823 -0.051 0.000 0.998 114 V HN 0.778 nan 8.190 nan 0.000 0.424 115 D N 5.549 125.629 120.400 -0.534 0.000 2.317 115 D HA 0.703 5.349 4.640 0.010 0.000 0.234 115 D C -0.314 175.519 176.300 -0.778 0.000 1.112 115 D CA 0.156 53.594 54.000 -0.937 0.000 0.840 115 D CB 2.022 41.801 40.800 -1.702 0.000 1.078 115 D HN 0.345 nan 8.370 nan 0.000 0.486 116 L N 1.047 122.004 121.223 -0.443 0.000 2.277 116 L HA 0.553 4.899 4.340 0.010 0.000 0.254 116 L C -0.774 176.054 176.870 -0.070 0.000 1.044 116 L CA -1.061 53.641 54.840 -0.230 0.000 0.842 116 L CB 1.323 43.391 42.059 0.015 0.000 1.422 116 L HN 0.106 nan 8.230 nan 0.000 0.422 117 F N -0.045 120.065 119.950 0.268 0.000 2.480 117 F HA 0.477 5.010 4.527 0.010 0.000 0.329 117 F C -0.084 175.896 175.800 0.300 0.000 1.091 117 F CA -1.217 56.933 58.000 0.249 0.000 0.972 117 F CB 1.666 40.791 39.000 0.208 0.000 1.150 117 F HN 0.194 nan 8.300 nan 0.000 0.467 118 C N 2.800 122.375 119.300 0.458 0.000 2.291 118 C HA 0.825 5.291 4.460 0.010 0.000 0.322 118 C C -0.035 175.108 174.990 0.254 0.000 1.205 118 C CA 0.024 59.294 59.018 0.421 0.000 1.495 118 C CB -0.752 27.191 27.740 0.338 0.000 2.127 118 C HN 1.165 nan 8.230 nan 0.000 0.452 119 G N 4.465 113.467 108.800 0.337 0.000 3.226 119 G HA2 0.334 4.300 3.960 0.010 0.000 0.685 119 G HA3 0.334 4.300 3.960 0.010 0.000 0.685 119 G C 0.181 175.224 174.900 0.239 0.000 1.207 119 G CA -0.193 45.147 45.100 0.400 0.000 0.877 119 G HN 1.668 nan 8.290 nan 0.000 0.585 120 A N 2.051 125.062 122.820 0.319 0.000 2.208 120 A HA 0.232 4.558 4.320 0.010 0.000 0.209 120 A C 1.167 178.747 177.584 -0.007 0.000 1.161 120 A CA 0.988 53.126 52.037 0.168 0.000 0.782 120 A CB -0.004 19.139 19.000 0.238 0.000 0.816 120 A HN 0.785 nan 8.150 nan 0.000 0.477 121 N N 0.443 118.996 118.700 -0.246 0.000 2.406 121 N HA 0.261 5.007 4.740 0.010 0.000 0.251 121 N C 1.155 176.484 175.510 -0.301 0.000 1.069 121 N CA 0.757 53.605 53.050 -0.337 0.000 0.947 121 N CB 0.882 38.953 38.487 -0.693 0.000 1.111 121 N HN 0.393 nan 8.380 nan 0.000 0.497 122 E N 2.581 122.655 120.200 -0.209 0.000 2.169 122 E HA -0.248 4.108 4.350 0.010 0.000 0.202 122 E C 0.866 177.322 176.600 -0.239 0.000 1.016 122 E CA 2.190 58.448 56.400 -0.236 0.000 0.817 122 E CB -1.308 28.297 29.700 -0.158 0.000 0.736 122 E HN 0.875 nan 8.360 nan 0.000 0.462 123 N N -1.710 116.869 118.700 -0.201 0.000 2.473 123 N HA 0.563 5.309 4.740 0.010 0.000 0.291 123 N C 1.201 176.586 175.510 -0.208 0.000 1.083 123 N CA 0.538 53.488 53.050 -0.167 0.000 0.951 123 N CB 0.535 38.957 38.487 -0.108 0.000 1.164 123 N HN 1.326 nan 8.380 nan 0.000 0.480 124 T N -3.210 111.251 114.554 -0.154 0.000 5.975 124 T HA 0.131 4.487 4.350 0.010 0.000 0.273 124 T C 0.816 175.425 174.700 -0.152 0.000 2.189 124 T CA 2.476 64.500 62.100 -0.126 0.000 3.660 124 T CB -2.541 66.258 68.868 -0.115 0.000 1.044 124 T HN 1.901 nan 8.240 nan 0.000 1.166 125 R N 0.100 120.487 120.500 -0.188 0.000 2.532 125 R HA 0.898 5.244 4.340 0.010 0.000 0.272 125 R C 0.108 176.368 176.300 -0.067 0.000 1.032 125 R CA 0.010 56.025 56.100 -0.142 0.000 1.089 125 R CB 0.530 30.696 30.300 -0.223 0.000 1.098 125 R HN 0.789 nan 8.270 nan 0.000 0.526 126 L N 1.860 123.096 121.223 0.023 0.000 2.329 126 L HA 0.459 4.805 4.340 0.010 0.000 0.279 126 L C -0.105 176.879 176.870 0.190 0.000 1.014 126 L CA -0.994 53.875 54.840 0.047 0.000 0.814 126 L CB 2.088 44.164 42.059 0.028 0.000 1.257 126 L HN 0.707 nan 8.230 nan 0.000 0.424 127 K N 4.189 124.669 120.400 0.134 0.000 2.248 127 K HA 0.522 4.848 4.320 0.010 0.000 0.281 127 K C -0.866 175.853 176.600 0.199 0.000 1.054 127 K CA -0.501 55.896 56.287 0.183 0.000 0.903 127 K CB 1.332 33.630 32.500 -0.336 0.000 1.077 127 K HN 0.321 nan 8.250 nan 0.000 0.474 128 I N 2.694 123.424 120.570 0.267 0.000 2.474 128 I HA 0.372 4.548 4.170 0.010 0.000 0.294 128 I C -0.102 175.945 176.117 -0.117 0.000 1.005 128 I CA -0.782 60.499 61.300 -0.030 0.000 1.113 128 I CB 1.477 39.270 38.000 -0.345 0.000 1.289 128 I HN 0.603 nan 8.210 nan 0.000 0.436 129 R N 5.171 125.524 120.500 -0.245 0.000 2.393 129 R HA 0.612 4.958 4.340 0.010 0.000 0.315 129 R C -1.818 174.195 176.300 -0.479 0.000 0.952 129 R CA -0.311 55.639 56.100 -0.251 0.000 0.842 129 R CB 1.061 31.327 30.300 -0.056 0.000 1.163 129 R HN 0.321 nan 8.270 nan 0.000 0.450 130 F N 3.201 123.069 119.950 -0.137 0.000 2.458 130 F HA 0.541 5.074 4.527 0.010 0.000 0.330 130 F C -0.306 175.439 175.800 -0.092 0.000 1.082 130 F CA -0.709 57.218 58.000 -0.122 0.000 0.995 130 F CB 2.289 41.215 39.000 -0.123 0.000 1.170 130 F HN 0.097 nan 8.300 nan 0.000 0.478 131 V N 5.059 125.028 119.914 0.091 0.000 2.567 131 V HA 0.574 4.700 4.120 0.010 0.000 0.298 131 V C -0.491 175.620 176.094 0.028 0.000 1.047 131 V CA -0.666 61.664 62.300 0.050 0.000 0.880 131 V CB 1.598 33.422 31.823 0.003 0.000 1.009 131 V HN 0.717 nan 8.190 nan 0.000 0.429 132 M N 3.131 122.756 119.600 0.042 0.000 2.622 132 M HA 0.617 5.103 4.480 0.010 0.000 0.276 132 M C -0.027 176.310 176.300 0.062 0.000 1.265 132 M CA -0.587 54.699 55.300 -0.023 0.000 0.850 132 M CB 2.238 34.769 32.600 -0.116 0.000 1.720 132 M HN 0.661 nan 8.290 nan 0.000 0.465 133 E N 0.333 120.538 120.200 0.007 0.000 2.481 133 E HA 0.374 4.730 4.350 0.010 0.000 0.198 133 E C -0.771 175.911 176.600 0.137 0.000 1.027 133 E CA -0.112 56.350 56.400 0.103 0.000 0.900 133 E CB 0.621 30.339 29.700 0.030 0.000 0.993 133 E HN 0.418 nan 8.360 nan 0.000 0.482 134 V N 1.899 121.784 119.914 -0.048 0.000 2.370 134 V HA 0.336 4.462 4.120 0.010 0.000 0.283 134 V C 1.174 177.022 176.094 -0.409 0.000 1.023 134 V CA -0.013 62.187 62.300 -0.167 0.000 0.857 134 V CB 1.159 32.772 31.823 -0.351 0.000 0.985 134 V HN 0.322 nan 8.190 nan 0.000 0.443 135 A N 6.548 129.094 122.820 -0.456 0.000 1.892 135 A HA -0.165 4.161 4.320 0.010 0.000 0.218 135 A C 1.854 179.262 177.584 -0.294 0.000 1.188 135 A CA 2.224 53.785 52.037 -0.793 0.000 0.631 135 A CB -0.555 18.201 19.000 -0.407 0.000 0.822 135 A HN 1.066 nan 8.150 nan 0.000 0.447 136 W N -0.018 121.243 121.300 -0.066 0.000 2.392 136 W HA -0.164 4.502 4.660 0.010 0.000 0.279 136 W C 1.473 178.041 176.519 0.081 0.000 1.225 136 W CA 1.058 58.456 57.345 0.088 0.000 1.233 136 W CB -0.745 28.797 29.460 0.137 0.000 1.122 136 W HN 0.460 nan 8.180 nan 0.000 0.561 137 Q N 1.128 120.564 119.800 -0.607 0.000 2.119 137 Q HA -0.084 4.262 4.340 0.010 0.000 0.201 137 Q C 2.772 178.648 176.000 -0.207 0.000 0.972 137 Q CA 1.986 57.426 55.803 -0.605 0.000 0.847 137 Q CB -0.382 27.888 28.738 -0.780 0.000 0.903 137 Q HN 0.356 nan 8.270 nan 0.000 0.433 138 A N 0.363 123.052 122.820 -0.218 0.000 1.968 138 A HA -0.209 4.117 4.320 0.010 0.000 0.217 138 A C 1.787 179.366 177.584 -0.009 0.000 1.169 138 A CA 1.604 53.558 52.037 -0.138 0.000 0.638 138 A CB -0.572 18.294 19.000 -0.224 0.000 0.812 138 A HN 0.380 nan 8.150 nan 0.000 0.446 139 H N -1.109 117.934 119.070 -0.045 0.000 2.389 139 H HA -0.099 4.463 4.556 0.010 0.000 0.299 139 H C 1.582 176.960 175.328 0.084 0.000 1.081 139 H CA 1.615 57.691 56.048 0.046 0.000 1.345 139 H CB -0.569 29.283 29.762 0.150 0.000 1.393 139 H HN 0.446 nan 8.280 nan 0.000 0.520 140 F N 1.102 121.004 119.950 -0.080 0.000 2.075 140 F HA -0.196 4.337 4.527 0.010 0.000 0.297 140 F C 2.491 178.162 175.800 -0.216 0.000 1.113 140 F CA 2.307 60.199 58.000 -0.180 0.000 1.218 140 F CB -0.819 38.146 39.000 -0.059 0.000 0.984 140 F HN 0.087 nan 8.300 nan 0.000 0.472 141 V N -2.238 117.649 119.914 -0.044 0.000 2.490 141 V HA -0.238 3.888 4.120 0.010 0.000 0.250 141 V C 2.001 178.057 176.094 -0.063 0.000 1.061 141 V CA 2.324 64.535 62.300 -0.148 0.000 1.064 141 V CB -1.875 29.537 31.823 -0.685 0.000 0.670 141 V HN 0.458 nan 8.190 nan 0.000 0.461 142 T N 0.756 115.259 114.554 -0.085 0.000 2.821 142 T HA -0.135 4.221 4.350 0.010 0.000 0.267 142 T C 1.810 176.474 174.700 -0.060 0.000 1.046 142 T CA 2.131 64.207 62.100 -0.041 0.000 1.139 142 T CB -0.565 68.281 68.868 -0.037 0.000 0.871 142 T HN 0.704 nan 8.240 nan 0.000 0.454 143 N N 0.416 119.006 118.700 -0.184 0.000 2.173 143 N HA 0.007 4.753 4.740 0.010 0.000 0.184 143 N C 1.597 176.866 175.510 -0.402 0.000 1.025 143 N CA 0.821 53.705 53.050 -0.276 0.000 0.852 143 N CB -0.046 38.182 38.487 -0.432 0.000 0.998 143 N HN 0.172 nan 8.380 nan 0.000 0.427 144 M N 0.051 119.294 119.600 -0.595 0.000 2.562 144 M HA 0.114 4.600 4.480 0.010 0.000 0.257 144 M C -0.202 175.672 176.300 -0.710 0.000 1.099 144 M CA 0.843 55.692 55.300 -0.751 0.000 1.099 144 M CB -0.740 31.175 32.600 -1.142 0.000 1.427 144 M HN -0.032 nan 8.290 nan 0.000 0.489 145 F N -0.646 119.209 119.950 -0.157 0.000 2.618 145 F HA 0.505 5.039 4.527 0.010 0.000 0.332 145 F C 0.521 176.350 175.800 0.049 0.000 1.061 145 F CA -1.429 56.571 58.000 -0.000 0.000 0.974 145 F CB 0.896 39.944 39.000 0.081 0.000 1.310 145 F HN -0.284 nan 8.300 nan 0.000 0.491 146 I N 2.035 122.822 120.570 0.362 0.000 2.452 146 I HA 0.161 4.337 4.170 0.010 0.000 0.287 146 I C 0.017 176.299 176.117 0.275 0.000 1.079 146 I CA -0.135 61.352 61.300 0.311 0.000 1.387 146 I CB 0.269 38.503 38.000 0.390 0.000 1.404 146 I HN 0.431 nan 8.210 nan 0.000 0.522 147 R N 7.792 128.421 120.500 0.215 0.000 2.210 147 R HA 0.288 4.634 4.340 0.010 0.000 0.338 147 R C -1.960 174.437 176.300 0.162 0.000 1.062 147 R CA -1.313 54.869 56.100 0.137 0.000 0.902 147 R CB 0.180 30.561 30.300 0.135 0.000 1.050 147 R HN 0.475 nan 8.270 nan 0.000 0.461 148 P HA -0.040 nan 4.420 nan 0.000 0.271 148 P C 0.270 177.658 177.300 0.145 0.000 1.233 148 P CA -0.112 63.096 63.100 0.180 0.000 0.789 148 P CB 0.673 32.361 31.700 -0.019 0.000 0.951 149 T N -4.232 110.431 114.554 0.182 0.000 3.434 149 T HA 0.295 4.651 4.350 0.010 0.000 0.249 149 T C 1.130 175.895 174.700 0.107 0.000 1.050 149 T CA 0.690 62.868 62.100 0.131 0.000 0.952 149 T CB -1.217 67.727 68.868 0.128 0.000 1.046 149 T HN 0.667 nan 8.240 nan 0.000 0.590 150 E N -1.382 118.878 120.200 0.100 0.000 4.145 150 E HA -0.390 3.966 4.350 0.010 0.000 0.296 150 E C 1.173 177.837 176.600 0.107 0.000 0.666 150 E CA 2.893 59.350 56.400 0.095 0.000 1.214 150 E CB -2.429 27.317 29.700 0.076 0.000 1.679 150 E HN 1.017 nan 8.360 nan 0.000 0.406 151 E N 0.044 120.313 120.200 0.114 0.000 2.102 151 E HA 0.089 4.445 4.350 0.010 0.000 0.190 151 E C 1.933 178.620 176.600 0.144 0.000 0.971 151 E CA 1.207 57.672 56.400 0.109 0.000 0.821 151 E CB -0.499 29.258 29.700 0.095 0.000 0.777 151 E HN 0.820 nan 8.360 nan 0.000 0.460 152 E N -0.163 120.154 120.200 0.194 0.000 2.268 152 E HA -0.009 4.347 4.350 0.010 0.000 0.195 152 E C 2.253 179.042 176.600 0.315 0.000 0.995 152 E CA 1.058 57.630 56.400 0.286 0.000 0.836 152 E CB -0.180 29.782 29.700 0.438 0.000 0.763 152 E HN 0.538 nan 8.360 nan 0.000 0.491 153 L N 0.849 122.215 121.223 0.239 0.000 2.599 153 L HA 0.162 4.508 4.340 0.010 0.000 0.230 153 L C 2.485 179.477 176.870 0.203 0.000 1.141 153 L CA 1.554 56.536 54.840 0.238 0.000 0.877 153 L CB -2.040 40.106 42.059 0.146 0.000 1.009 153 L HN 0.207 nan 8.230 nan 0.000 0.447 154 K N 0.634 121.129 120.400 0.158 0.000 2.001 154 K HA 0.078 4.404 4.320 0.010 0.000 0.214 154 K C 1.763 178.426 176.600 0.105 0.000 1.050 154 K CA 1.663 58.013 56.287 0.105 0.000 0.934 154 K CB -1.096 31.456 32.500 0.086 0.000 0.718 154 K HN 1.298 nan 8.250 nan 0.000 0.443 155 G N -0.086 108.791 108.800 0.127 0.000 4.928 155 G HA2 0.447 4.413 3.960 0.010 0.000 0.321 155 G HA3 0.447 4.413 3.960 0.010 0.000 0.321 155 G C -0.672 174.317 174.900 0.148 0.000 1.455 155 G CA -0.574 44.592 45.100 0.109 0.000 1.081 155 G HN 0.357 nan 8.290 nan 0.000 0.569 156 F N 1.957 121.940 119.950 0.055 0.000 2.502 156 F HA 0.464 4.997 4.527 0.010 0.000 0.371 156 F C 0.521 176.354 175.800 0.055 0.000 1.083 156 F CA -0.208 57.831 58.000 0.065 0.000 1.174 156 F CB 0.688 39.717 39.000 0.049 0.000 1.096 156 F HN 0.309 nan 8.300 nan 0.000 0.545 157 E N 7.509 127.560 120.200 -0.250 0.000 2.149 157 E HA 0.397 4.753 4.350 0.010 0.000 0.255 157 E C -2.901 173.537 176.600 -0.269 0.000 0.888 157 E CA -2.444 53.882 56.400 -0.124 0.000 0.742 157 E CB 0.268 29.915 29.700 -0.089 0.000 1.164 157 E HN 0.423 nan 8.360 nan 0.000 0.422 158 P HA 0.069 nan 4.420 nan 0.000 0.262 158 P C -0.325 176.962 177.300 -0.021 0.000 1.182 158 P CA 0.146 63.285 63.100 0.065 0.000 0.761 158 P CB 1.017 32.848 31.700 0.218 0.000 0.795 159 D N 1.709 122.094 120.400 -0.025 0.000 2.271 159 D HA 0.103 4.749 4.640 0.010 0.000 0.206 159 D C -0.005 176.322 176.300 0.046 0.000 0.967 159 D CA 1.068 55.050 54.000 -0.030 0.000 0.867 159 D CB -0.015 40.747 40.800 -0.063 0.000 0.960 159 D HN 0.286 nan 8.370 nan 0.000 0.509 160 F N 0.219 120.131 119.950 -0.063 0.000 2.596 160 F HA 0.405 4.938 4.527 0.011 0.000 0.311 160 F C -1.304 174.409 175.800 -0.144 0.000 1.116 160 F CA -0.998 56.970 58.000 -0.053 0.000 0.957 160 F CB 1.657 40.657 39.000 0.001 0.000 1.250 160 F HN -0.417 nan 8.300 nan 0.000 0.444 161 V N 5.241 124.951 119.914 -0.341 0.000 2.628 161 V HA 0.680 4.806 4.120 0.010 0.000 0.306 161 V C -0.997 174.938 176.094 -0.264 0.000 1.045 161 V CA -0.841 61.241 62.300 -0.364 0.000 0.905 161 V CB 1.886 33.334 31.823 -0.625 0.000 0.997 161 V HN 0.544 nan 8.190 nan 0.000 0.436 162 V N 5.715 125.440 119.914 -0.315 0.000 2.487 162 V HA 0.493 4.619 4.120 0.010 0.000 0.298 162 V C -0.487 175.534 176.094 -0.121 0.000 1.028 162 V CA -0.488 61.721 62.300 -0.151 0.000 0.860 162 V CB 1.782 33.529 31.823 -0.125 0.000 0.991 162 V HN 0.627 nan 8.190 nan 0.000 0.427 163 L N 4.598 125.758 121.223 -0.106 0.000 2.294 163 L HA 0.514 4.860 4.340 0.010 0.000 0.283 163 L C 0.098 176.907 176.870 -0.101 0.000 1.015 163 L CA -0.327 54.447 54.840 -0.109 0.000 0.831 163 L CB 1.309 43.283 42.059 -0.141 0.000 1.217 163 L HN 0.568 nan 8.230 nan 0.000 0.420 164 N N 3.299 121.943 118.700 -0.093 0.000 2.469 164 N HA 0.297 5.043 4.740 0.010 0.000 0.239 164 N C -0.225 175.156 175.510 -0.215 0.000 1.053 164 N CA -0.107 52.846 53.050 -0.163 0.000 0.937 164 N CB 1.728 40.100 38.487 -0.192 0.000 1.163 164 N HN 0.689 nan 8.380 nan 0.000 0.509 165 A N 2.822 125.508 122.820 -0.223 0.000 3.106 165 A HA 0.156 4.482 4.320 0.010 0.000 0.306 165 A C 1.433 178.845 177.584 -0.286 0.000 1.192 165 A CA -0.386 51.518 52.037 -0.222 0.000 0.994 165 A CB -0.494 18.407 19.000 -0.165 0.000 1.107 165 A HN 0.674 nan 8.150 nan 0.000 0.585 166 S N 0.526 115.947 115.700 -0.465 0.000 2.400 166 S HA -0.222 4.254 4.470 0.010 0.000 0.232 166 S C 1.529 175.795 174.600 -0.556 0.000 1.025 166 S CA 1.549 59.347 58.200 -0.670 0.000 0.993 166 S CB -0.377 62.069 63.200 -1.256 0.000 0.808 166 S HN 0.632 nan 8.310 nan 0.000 0.478 167 K N 1.522 121.653 120.400 -0.447 0.000 2.442 167 K HA 0.261 4.587 4.320 0.010 0.000 0.198 167 K C 0.909 177.527 176.600 0.030 0.000 1.042 167 K CA 0.656 56.916 56.287 -0.044 0.000 0.958 167 K CB -0.204 32.312 32.500 0.027 0.000 0.766 167 K HN 0.552 nan 8.250 nan 0.000 0.474 168 A N 1.976 124.767 122.820 -0.048 0.000 2.269 168 A HA 0.502 4.828 4.320 0.010 0.000 0.327 168 A C -0.235 177.351 177.584 0.003 0.000 1.112 168 A CA -0.631 51.400 52.037 -0.011 0.000 0.865 168 A CB 0.836 19.810 19.000 -0.043 0.000 1.227 168 A HN 0.174 nan 8.150 nan 0.000 0.498 169 K N -1.508 118.907 120.400 0.025 0.000 2.367 169 K HA 0.733 5.059 4.320 0.010 0.000 0.272 169 K C -1.821 174.805 176.600 0.044 0.000 1.046 169 K CA -0.808 55.505 56.287 0.043 0.000 0.895 169 K CB 1.547 34.100 32.500 0.089 0.000 1.512 169 K HN 0.331 nan 8.250 nan 0.000 0.433 170 V N 2.082 122.044 119.914 0.079 0.000 2.327 170 V HA 0.154 4.280 4.120 0.010 0.000 0.272 170 V C 0.270 176.494 176.094 0.217 0.000 1.019 170 V CA -0.536 61.826 62.300 0.105 0.000 0.814 170 V CB 0.586 32.463 31.823 0.089 0.000 1.040 170 V HN 0.870 nan 8.190 nan 0.000 0.440 171 E N 2.448 122.741 120.200 0.155 0.000 2.106 171 E HA -0.145 4.211 4.350 0.010 0.000 0.192 171 E C 1.314 177.948 176.600 0.057 0.000 0.984 171 E CA 1.327 57.828 56.400 0.169 0.000 0.806 171 E CB 0.006 29.754 29.700 0.081 0.000 0.750 171 E HN 0.842 nan 8.360 nan 0.000 0.458 172 N N 1.712 120.409 118.700 -0.005 0.000 2.509 172 N HA -0.063 4.683 4.740 0.010 0.000 0.239 172 N C 0.782 176.218 175.510 -0.122 0.000 1.215 172 N CA -0.022 52.957 53.050 -0.117 0.000 0.882 172 N CB -0.482 37.962 38.487 -0.072 0.000 1.189 172 N HN 0.243 nan 8.380 nan 0.000 0.490 173 F N -0.092 119.845 119.950 -0.023 0.000 2.216 173 F HA 0.063 4.597 4.527 0.010 0.000 0.300 173 F C 2.346 178.120 175.800 -0.042 0.000 1.085 173 F CA 1.184 59.161 58.000 -0.039 0.000 1.326 173 F CB -0.877 38.115 39.000 -0.014 0.000 1.027 173 F HN 0.176 nan 8.300 nan 0.000 0.497 174 K N 0.935 120.904 120.400 -0.718 0.000 2.057 174 K HA -0.023 4.303 4.320 0.010 0.000 0.207 174 K C 2.072 178.571 176.600 -0.168 0.000 1.049 174 K CA 1.994 58.056 56.287 -0.374 0.000 0.931 174 K CB -1.849 30.338 32.500 -0.522 0.000 0.714 174 K HN 0.601 nan 8.250 nan 0.000 0.440 175 E N 0.861 120.951 120.200 -0.182 0.000 2.107 175 E HA 0.086 4.442 4.350 0.010 0.000 0.191 175 E C 2.023 178.579 176.600 -0.073 0.000 0.982 175 E CA 1.134 57.470 56.400 -0.107 0.000 0.809 175 E CB -0.523 29.116 29.700 -0.102 0.000 0.756 175 E HN 0.541 nan 8.360 nan 0.000 0.459 176 L N -0.675 120.507 121.223 -0.069 0.000 2.622 176 L HA 0.231 4.577 4.340 0.010 0.000 0.233 176 L C 1.981 178.801 176.870 -0.083 0.000 1.156 176 L CA 0.565 55.368 54.840 -0.061 0.000 0.866 176 L CB 0.053 42.079 42.059 -0.055 0.000 0.980 176 L HN 0.582 nan 8.230 nan 0.000 0.448 177 G N -0.128 108.633 108.800 -0.064 0.000 2.136 177 G HA2 -0.253 3.713 3.960 0.010 0.000 0.242 177 G HA3 -0.253 3.713 3.960 0.010 0.000 0.242 177 G C 0.266 175.083 174.900 -0.137 0.000 0.989 177 G CA 0.045 45.107 45.100 -0.063 0.000 0.682 177 G HN 0.235 nan 8.290 nan 0.000 0.522 178 L N -0.613 120.533 121.223 -0.127 0.000 2.567 178 L HA 0.409 4.755 4.340 0.010 0.000 0.238 178 L C 1.804 178.767 176.870 0.155 0.000 1.168 178 L CA -0.220 54.480 54.840 -0.233 0.000 0.817 178 L CB 0.281 42.245 42.059 -0.159 0.000 1.409 178 L HN 0.173 nan 8.230 nan 0.000 0.502 179 N N -1.407 117.419 118.700 0.209 0.000 2.414 179 N HA -0.020 4.726 4.740 0.010 0.000 0.177 179 N C 0.028 175.446 175.510 -0.153 0.000 1.062 179 N CA 0.698 53.858 53.050 0.183 0.000 0.890 179 N CB 0.783 39.414 38.487 0.241 0.000 1.070 179 N HN 0.739 nan 8.380 nan 0.000 0.454 180 S N -1.101 114.323 115.700 -0.459 0.000 2.694 180 S HA 0.217 4.693 4.470 0.010 0.000 0.273 180 S C -0.004 174.083 174.600 -0.855 0.000 1.180 180 S CA -0.714 56.758 58.200 -1.212 0.000 0.864 180 S CB 0.656 63.564 63.200 -0.485 0.000 1.198 180 S HN 0.102 nan 8.310 nan 0.000 0.499 181 E N 0.662 120.507 120.200 -0.591 0.000 2.472 181 E HA 0.059 4.415 4.350 0.010 0.000 0.200 181 E C -0.182 176.407 176.600 -0.020 0.000 1.046 181 E CA 0.813 57.172 56.400 -0.068 0.000 0.871 181 E CB -0.228 29.512 29.700 0.067 0.000 0.806 181 E HN 0.554 nan 8.360 nan 0.000 0.533 182 T N 1.246 115.766 114.554 -0.056 0.000 2.806 182 T HA 0.503 4.859 4.350 0.010 0.000 0.290 182 T C -0.360 174.322 174.700 -0.030 0.000 0.966 182 T CA -0.470 61.602 62.100 -0.047 0.000 1.060 182 T CB 1.494 70.286 68.868 -0.126 0.000 0.927 182 T HN 0.073 nan 8.240 nan 0.000 0.485 183 A N 2.579 125.383 122.820 -0.026 0.000 2.459 183 A HA 0.683 5.009 4.320 0.010 0.000 0.296 183 A C -1.062 176.529 177.584 0.012 0.000 1.039 183 A CA -0.682 51.377 52.037 0.037 0.000 0.698 183 A CB 1.479 20.492 19.000 0.020 0.000 1.261 183 A HN 0.642 nan 8.150 nan 0.000 0.405 184 V N 3.296 123.261 119.914 0.085 0.000 2.357 184 V HA 0.474 4.599 4.120 0.010 0.000 0.281 184 V C -0.528 175.616 176.094 0.083 0.000 1.015 184 V CA -0.424 61.881 62.300 0.009 0.000 0.827 184 V CB 1.058 32.914 31.823 0.056 0.000 1.018 184 V HN 0.713 nan 8.190 nan 0.000 0.432 185 V N 4.729 124.641 119.914 -0.004 0.000 2.680 185 V HA 0.642 4.768 4.120 0.010 0.000 0.309 185 V C -0.700 175.447 176.094 0.089 0.000 1.052 185 V CA -0.704 61.728 62.300 0.219 0.000 0.908 185 V CB 2.137 34.188 31.823 0.380 0.000 1.001 185 V HN 0.611 nan 8.190 nan 0.000 0.431 186 F N 2.180 122.338 119.950 0.347 0.000 2.546 186 F HA 0.576 5.110 4.527 0.011 0.000 0.320 186 F C 0.257 176.042 175.800 -0.025 0.000 1.076 186 F CA -0.574 57.581 58.000 0.258 0.000 0.928 186 F CB 1.873 40.971 39.000 0.164 0.000 1.189 186 F HN 0.422 nan 8.300 nan 0.000 0.465 187 N N 3.364 122.008 118.700 -0.093 0.000 2.540 187 N HA 0.281 5.027 4.740 0.010 0.000 0.275 187 N C 0.041 175.425 175.510 -0.211 0.000 1.053 187 N CA -0.246 52.478 53.050 -0.543 0.000 0.876 187 N CB 1.272 38.747 38.487 -1.685 0.000 1.284 187 N HN 0.679 nan 8.380 nan 0.000 0.518 188 L N 1.809 122.977 121.223 -0.090 0.000 2.291 188 L HA 0.047 4.393 4.340 0.010 0.000 0.214 188 L C 2.189 179.061 176.870 0.004 0.000 1.120 188 L CA 0.839 55.697 54.840 0.031 0.000 0.799 188 L CB -0.328 41.698 42.059 -0.055 0.000 0.925 188 L HN 0.491 nan 8.230 nan 0.000 0.446 189 A N 0.678 123.439 122.820 -0.097 0.000 1.873 189 A HA -0.156 4.170 4.320 0.010 0.000 0.215 189 A C 2.053 179.587 177.584 -0.083 0.000 1.186 189 A CA 1.304 53.297 52.037 -0.073 0.000 0.616 189 A CB -0.247 18.687 19.000 -0.110 0.000 0.823 189 A HN 0.454 nan 8.150 nan 0.000 0.442 190 E N -0.478 119.625 120.200 -0.162 0.000 2.479 190 E HA 0.083 4.439 4.350 0.010 0.000 0.193 190 E C -0.632 175.849 176.600 -0.199 0.000 1.049 190 E CA -0.104 56.231 56.400 -0.108 0.000 0.870 190 E CB 0.018 29.706 29.700 -0.020 0.000 0.944 190 E HN 0.501 nan 8.360 nan 0.000 0.492 191 K N 0.942 121.176 120.400 -0.277 0.000 3.419 191 K HA -0.195 4.131 4.320 0.010 0.000 0.272 191 K C -0.546 175.234 176.600 -1.366 0.000 0.973 191 K CA 0.491 56.388 56.287 -0.651 0.000 0.749 191 K CB -1.318 30.971 32.500 -0.352 0.000 1.403 191 K HN 0.246 nan 8.250 nan 0.000 0.456 192 M N 0.844 119.920 119.600 -0.874 0.000 2.446 192 M HA 0.207 4.693 4.480 0.010 0.000 0.294 192 M C -1.502 174.905 176.300 0.179 0.000 1.158 192 M CA -0.611 54.430 55.300 -0.432 0.000 0.899 192 M CB 2.208 34.817 32.600 0.014 0.000 1.687 192 M HN 0.247 nan 8.290 nan 0.000 0.455 193 Q N 4.618 124.594 119.800 0.293 0.000 2.316 193 Q HA 0.627 4.973 4.340 0.010 0.000 0.264 193 Q C -1.970 174.014 176.000 -0.027 0.000 0.987 193 Q CA -0.602 55.280 55.803 0.132 0.000 0.852 193 Q CB 1.823 30.588 28.738 0.046 0.000 1.287 193 Q HN 0.835 nan 8.270 nan 0.000 0.448 194 I N 4.980 125.483 120.570 -0.111 0.000 2.433 194 I HA 0.411 4.587 4.170 0.010 0.000 0.292 194 I C -0.561 175.447 176.117 -0.182 0.000 1.001 194 I CA -0.874 60.328 61.300 -0.162 0.000 1.119 194 I CB 1.806 39.652 38.000 -0.257 0.000 1.289 194 I HN 0.590 nan 8.210 nan 0.000 0.438 195 I N 7.412 127.884 120.570 -0.164 0.000 2.382 195 I HA 0.432 4.608 4.170 0.010 0.000 0.286 195 I C -0.827 175.189 176.117 -0.168 0.000 1.002 195 I CA -0.418 60.789 61.300 -0.154 0.000 1.135 195 I CB 1.430 39.341 38.000 -0.148 0.000 1.288 195 I HN 0.303 nan 8.210 nan 0.000 0.448 196 L N 6.001 127.141 121.223 -0.140 0.000 2.386 196 L HA 0.453 4.799 4.340 0.010 0.000 0.271 196 L C 0.396 177.207 176.870 -0.098 0.000 0.993 196 L CA -0.594 54.169 54.840 -0.128 0.000 0.819 196 L CB 1.607 43.609 42.059 -0.095 0.000 1.294 196 L HN 0.638 nan 8.230 nan 0.000 0.414 197 N N 0.260 118.909 118.700 -0.084 0.000 2.741 197 N HA -0.200 4.546 4.740 0.010 0.000 0.250 197 N C -0.630 174.940 175.510 0.099 0.000 1.115 197 N CA 1.428 54.500 53.050 0.036 0.000 0.724 197 N CB -0.457 38.079 38.487 0.082 0.000 1.090 197 N HN 0.811 nan 8.380 nan 0.000 0.558 198 T N -2.018 112.528 114.554 -0.014 0.000 3.105 198 T HA 0.502 4.858 4.350 0.010 0.000 0.321 198 T C -0.468 174.282 174.700 0.085 0.000 1.135 198 T CA -0.397 61.773 62.100 0.117 0.000 1.053 198 T CB 0.175 68.956 68.868 -0.145 0.000 1.133 198 T HN 0.235 nan 8.240 nan 0.000 0.463 199 W N 2.763 124.132 121.300 0.115 0.000 3.127 199 W HA 0.354 5.020 4.660 0.010 0.000 0.344 199 W C 0.112 176.760 176.519 0.214 0.000 1.151 199 W CA -0.833 56.596 57.345 0.139 0.000 1.765 199 W CB -0.218 29.383 29.460 0.235 0.000 1.085 199 W HN 0.688 nan 8.180 nan 0.000 0.596 200 Y N 1.804 122.262 120.300 0.263 0.000 2.677 200 Y HA 0.267 4.823 4.550 0.010 0.000 0.335 200 Y C 1.613 177.512 175.900 -0.003 0.000 1.162 200 Y CA 0.272 58.475 58.100 0.171 0.000 1.483 200 Y CB 0.768 39.322 38.460 0.158 0.000 1.209 200 Y HN 0.077 nan 8.280 nan 0.000 0.528 201 G N 3.975 112.433 108.800 -0.569 0.000 2.479 201 G HA2 -0.253 3.713 3.960 0.010 0.000 0.220 201 G HA3 -0.253 3.713 3.960 0.010 0.000 0.220 201 G C 1.614 175.769 174.900 -1.242 0.000 1.115 201 G CA 0.592 44.950 45.100 -1.237 0.000 0.757 201 G HN 0.948 nan 8.290 nan 0.000 0.560 202 G N 0.386 108.435 108.800 -1.251 0.000 2.498 202 G HA2 -0.084 3.882 3.960 0.010 0.000 0.219 202 G HA3 -0.084 3.882 3.960 0.010 0.000 0.219 202 G C 1.561 176.410 174.900 -0.084 0.000 1.119 202 G CA 0.744 45.495 45.100 -0.582 0.000 0.766 202 G HN 0.380 nan 8.290 nan 0.000 0.552 203 E N 0.197 120.367 120.200 -0.051 0.000 2.107 203 E HA -0.008 4.348 4.350 0.010 0.000 0.191 203 E C 2.566 179.239 176.600 0.121 0.000 0.982 203 E CA 0.577 57.044 56.400 0.111 0.000 0.809 203 E CB -0.236 29.508 29.700 0.074 0.000 0.756 203 E HN 0.499 nan 8.360 nan 0.000 0.459 204 M N 0.356 119.967 119.600 0.019 0.000 2.123 204 M HA -0.094 4.392 4.480 0.010 0.000 0.263 204 M C 2.423 178.948 176.300 0.375 0.000 1.069 204 M CA 1.190 56.610 55.300 0.199 0.000 1.133 204 M CB -0.226 32.414 32.600 0.068 0.000 1.356 204 M HN -0.067 nan 8.290 nan 0.000 0.415 205 K N 0.695 121.235 120.400 0.234 0.000 1.985 205 K HA -0.163 4.163 4.320 0.010 0.000 0.210 205 K C 1.924 178.619 176.600 0.157 0.000 1.047 205 K CA 1.281 57.655 56.287 0.145 0.000 0.932 205 K CB 0.093 32.524 32.500 -0.114 0.000 0.716 205 K HN 0.015 nan 8.250 nan 0.000 0.439 206 K N 0.099 120.561 120.400 0.104 0.000 2.217 206 K HA -0.027 4.299 4.320 0.010 0.000 0.202 206 K C 2.113 178.880 176.600 0.279 0.000 1.051 206 K CA 1.153 57.493 56.287 0.088 0.000 0.952 206 K CB -0.385 32.158 32.500 0.072 0.000 0.736 206 K HN 0.441 nan 8.250 nan 0.000 0.453 207 G N 0.989 110.013 108.800 0.373 0.000 2.402 207 G HA2 -0.204 3.762 3.960 0.010 0.000 0.216 207 G HA3 -0.204 3.762 3.960 0.010 0.000 0.216 207 G C 1.489 176.605 174.900 0.360 0.000 1.162 207 G CA 0.377 45.802 45.100 0.541 0.000 0.777 207 G HN 0.115 nan 8.290 nan 0.000 0.539 208 M N -0.281 119.541 119.600 0.369 0.000 2.254 208 M HA 0.176 4.662 4.480 0.010 0.000 0.265 208 M C 2.223 178.684 176.300 0.268 0.000 1.066 208 M CA 0.340 55.803 55.300 0.270 0.000 1.123 208 M CB -1.011 31.869 32.600 0.468 0.000 1.388 208 M HN 0.273 nan 8.290 nan 0.000 0.425 209 F N 1.333 121.371 119.950 0.148 0.000 2.134 209 F HA -0.140 4.393 4.527 0.009 0.000 0.299 209 F C 2.382 178.252 175.800 0.117 0.000 1.097 209 F CA 1.369 59.454 58.000 0.142 0.000 1.264 209 F CB -0.524 38.441 39.000 -0.058 0.000 1.001 209 F HN 0.068 nan 8.300 nan 0.000 0.479 210 S N 0.102 115.791 115.700 -0.018 0.000 2.399 210 S HA -0.169 4.307 4.470 0.010 0.000 0.231 210 S C 2.024 176.491 174.600 -0.221 0.000 1.022 210 S CA 1.399 59.497 58.200 -0.169 0.000 0.983 210 S CB -0.215 62.859 63.200 -0.210 0.000 0.803 210 S HN 0.301 nan 8.310 nan 0.000 0.480 211 M N 0.475 119.948 119.600 -0.213 0.000 2.193 211 M HA 0.126 4.612 4.480 0.010 0.000 0.265 211 M C 1.978 178.269 176.300 -0.014 0.000 1.071 211 M CA 1.091 56.251 55.300 -0.233 0.000 1.140 211 M CB -1.066 31.285 32.600 -0.415 0.000 1.369 211 M HN 0.302 nan 8.290 nan 0.000 0.423 212 M N 0.568 120.190 119.600 0.037 0.000 2.108 212 M HA -0.167 4.319 4.480 0.010 0.000 0.261 212 M C 1.382 177.752 176.300 0.116 0.000 1.066 212 M CA 1.315 56.649 55.300 0.057 0.000 1.107 212 M CB -1.760 30.742 32.600 -0.164 0.000 1.356 212 M HN 0.254 nan 8.290 nan 0.000 0.406 213 N N -0.201 118.533 118.700 0.057 0.000 2.585 213 N HA -0.115 4.631 4.740 0.010 0.000 0.188 213 N C 1.296 176.916 175.510 0.183 0.000 1.102 213 N CA 0.767 53.917 53.050 0.167 0.000 0.920 213 N CB -0.304 38.187 38.487 0.007 0.000 0.963 213 N HN 0.336 nan 8.380 nan 0.000 0.447 214 F N -0.493 119.374 119.950 -0.138 0.000 2.399 214 F HA 0.135 4.668 4.527 0.010 0.000 0.282 214 F C 1.701 177.346 175.800 -0.258 0.000 1.027 214 F CA 0.427 58.256 58.000 -0.285 0.000 1.333 214 F CB -0.317 38.360 39.000 -0.539 0.000 1.132 214 F HN -0.128 nan 8.300 nan 0.000 0.590 215 Y N -0.247 120.034 120.300 -0.031 0.000 2.263 215 Y HA -0.115 4.440 4.550 0.010 0.000 0.292 215 Y C 2.087 177.930 175.900 -0.094 0.000 1.130 215 Y CA 0.740 58.772 58.100 -0.113 0.000 1.179 215 Y CB -0.399 38.084 38.460 0.038 0.000 0.998 215 Y HN 0.048 nan 8.280 nan 0.000 0.532 216 L N -0.015 121.294 121.223 0.144 0.000 2.027 216 L HA -0.080 4.266 4.340 0.010 0.000 0.206 216 L C -0.647 176.258 176.870 0.059 0.000 1.074 216 L CA 1.727 56.656 54.840 0.149 0.000 0.745 216 L CB -1.835 40.385 42.059 0.269 0.000 0.898 216 L HN 0.049 nan 8.230 nan 0.000 0.433 217 P HA -0.138 nan 4.420 nan 0.000 0.218 217 P C 1.846 179.045 177.300 -0.168 0.000 1.149 217 P CA 1.190 64.209 63.100 -0.134 0.000 0.817 217 P CB 0.030 31.523 31.700 -0.345 0.000 0.785 218 L N -1.147 119.949 121.223 -0.211 0.000 2.465 218 L HA -0.084 4.262 4.340 0.010 0.000 0.224 218 L C 1.542 178.352 176.870 -0.100 0.000 1.145 218 L CA 1.191 55.908 54.840 -0.206 0.000 0.834 218 L CB -0.606 41.262 42.059 -0.318 0.000 0.944 218 L HN 0.067 nan 8.230 nan 0.000 0.451 219 Q N -0.694 119.077 119.800 -0.048 0.000 2.172 219 Q HA 0.240 4.586 4.340 0.010 0.000 0.217 219 Q C 1.202 177.205 176.000 0.005 0.000 0.832 219 Q CA 0.410 56.207 55.803 -0.009 0.000 1.010 219 Q CB 1.167 29.919 28.738 0.023 0.000 1.133 219 Q HN 0.413 nan 8.270 nan 0.000 0.489 220 G N 1.394 110.185 108.800 -0.015 0.000 2.179 220 G HA2 -0.279 3.687 3.960 0.010 0.000 0.260 220 G HA3 -0.279 3.687 3.960 0.010 0.000 0.260 220 G C 0.139 175.056 174.900 0.030 0.000 0.977 220 G CA -0.114 44.979 45.100 -0.012 0.000 0.641 220 G HN 0.372 nan 8.290 nan 0.000 0.533 221 I N 1.704 122.328 120.570 0.090 0.000 2.325 221 I HA 0.550 4.726 4.170 0.010 0.000 0.291 221 I C 0.989 177.235 176.117 0.215 0.000 1.019 221 I CA -0.342 61.080 61.300 0.204 0.000 1.302 221 I CB 1.509 39.690 38.000 0.301 0.000 1.401 221 I HN 0.268 nan 8.210 nan 0.000 0.485 222 A N 5.578 128.543 122.820 0.242 0.000 2.401 222 A HA 0.690 5.016 4.320 0.010 0.000 0.259 222 A C 0.119 177.938 177.584 0.391 0.000 1.103 222 A CA -0.307 51.897 52.037 0.278 0.000 0.789 222 A CB 0.383 19.548 19.000 0.274 0.000 1.035 222 A HN 0.826 nan 8.150 nan 0.000 0.491 223 A N 3.301 126.393 122.820 0.454 0.000 2.304 223 A HA 0.724 5.050 4.320 0.010 0.000 0.314 223 A C -0.286 177.615 177.584 0.529 0.000 1.187 223 A CA -0.444 51.918 52.037 0.541 0.000 0.810 223 A CB 0.332 19.674 19.000 0.569 0.000 1.183 223 A HN 0.846 nan 8.150 nan 0.000 0.487 224 M N 1.992 121.838 119.600 0.411 0.000 2.457 224 M HA 0.322 4.808 4.480 0.010 0.000 0.300 224 M C -0.440 176.206 176.300 0.576 0.000 1.141 224 M CA -0.280 55.373 55.300 0.589 0.000 0.901 224 M CB 2.343 35.287 32.600 0.573 0.000 1.687 224 M HN 0.835 nan 8.290 nan 0.000 0.449 225 H N 2.816 122.265 119.070 0.632 0.000 2.882 225 H HA 0.480 5.042 4.556 0.010 0.000 0.258 225 H C -1.050 174.342 175.328 0.106 0.000 1.579 225 H CA -0.674 55.632 56.048 0.430 0.000 1.340 225 H CB 0.299 30.419 29.762 0.598 0.000 1.645 225 H HN 0.871 nan 8.280 nan 0.000 0.541 226 C N 1.670 120.933 119.300 -0.061 0.000 3.323 226 C HA 0.755 5.221 4.460 0.010 0.000 0.324 226 C C -0.046 174.848 174.990 -0.159 0.000 1.428 226 C CA -0.756 57.997 59.018 -0.442 0.000 1.368 226 C CB 1.389 28.416 27.740 -1.188 0.000 1.731 226 C HN 0.667 nan 8.230 nan 0.000 0.455 227 S N 0.868 116.444 115.700 -0.207 0.000 2.681 227 S HA 0.931 5.407 4.470 0.010 0.000 0.299 227 S C -0.516 173.917 174.600 -0.279 0.000 1.113 227 S CA 0.122 58.257 58.200 -0.109 0.000 1.013 227 S CB 1.573 64.698 63.200 -0.126 0.000 1.076 227 S HN 2.551 nan 8.310 nan 0.000 0.534 228 A N 1.497 124.114 122.820 -0.338 0.000 2.517 228 A HA 0.757 5.083 4.320 0.010 0.000 0.297 228 A C -0.790 176.686 177.584 -0.179 0.000 1.050 228 A CA -0.971 50.841 52.037 -0.374 0.000 0.694 228 A CB 0.894 19.368 19.000 -0.877 0.000 1.277 228 A HN 1.150 nan 8.150 nan 0.000 0.400 229 N N -0.165 118.487 118.700 -0.080 0.000 2.647 229 N HA 0.804 5.550 4.740 0.010 0.000 0.266 229 N C -0.630 174.863 175.510 -0.029 0.000 1.373 229 N CA -0.240 52.779 53.050 -0.053 0.000 0.807 229 N CB 2.243 40.689 38.487 -0.068 0.000 1.513 229 N HN 0.716 nan 8.380 nan 0.000 0.505 230 T N -2.866 111.673 114.554 -0.024 0.000 2.831 230 T HA 0.385 4.740 4.350 0.010 0.000 0.287 230 T C -0.814 173.880 174.700 -0.010 0.000 1.070 230 T CA -0.715 61.374 62.100 -0.019 0.000 1.010 230 T CB 1.045 69.901 68.868 -0.019 0.000 1.264 230 T HN 0.652 nan 8.240 nan 0.000 0.532 231 D N 0.175 120.570 120.400 -0.008 0.000 2.398 231 D HA 0.200 4.846 4.640 0.010 0.000 0.247 231 D C 1.513 177.810 176.300 -0.005 0.000 1.227 231 D CA -0.858 53.139 54.000 -0.006 0.000 0.980 231 D CB 0.177 40.974 40.800 -0.006 0.000 1.106 231 D HN 0.471 nan 8.370 nan 0.000 0.493 232 L N -0.840 120.380 121.223 -0.005 0.000 2.263 232 L HA -0.167 4.179 4.340 0.010 0.000 0.216 232 L C 1.866 178.736 176.870 0.001 0.000 1.111 232 L CA 1.440 56.278 54.840 -0.003 0.000 0.773 232 L CB -0.598 41.459 42.059 -0.005 0.000 0.906 232 L HN 0.497 nan 8.230 nan 0.000 0.439 233 E N -0.473 119.728 120.200 0.001 0.000 2.489 233 E HA 0.061 4.417 4.350 0.010 0.000 0.193 233 E C 1.357 177.960 176.600 0.006 0.000 1.057 233 E CA 0.452 56.854 56.400 0.004 0.000 0.866 233 E CB 0.302 30.004 29.700 0.003 0.000 0.916 233 E HN 0.512 nan 8.360 nan 0.000 0.500 234 G N 0.674 109.477 108.800 0.004 0.000 2.136 234 G HA2 -0.320 3.646 3.960 0.010 0.000 0.242 234 G HA3 -0.320 3.646 3.960 0.010 0.000 0.242 234 G C 0.258 175.159 174.900 0.001 0.000 0.989 234 G CA 0.678 45.782 45.100 0.006 0.000 0.682 234 G HN 0.469 nan 8.290 nan 0.000 0.522 235 K N -0.541 119.857 120.400 -0.003 0.000 2.312 235 K HA 0.813 5.139 4.320 0.010 0.000 0.236 235 K C 0.789 177.381 176.600 -0.014 0.000 1.079 235 K CA 0.044 56.328 56.287 -0.005 0.000 0.900 235 K CB -0.043 32.458 32.500 0.001 0.000 1.297 235 K HN 1.195 nan 8.250 nan 0.000 0.498 236 N N 0.681 119.373 118.700 -0.014 0.000 2.714 236 N HA -0.144 4.602 4.740 0.010 0.000 0.253 236 N C -0.651 174.837 175.510 -0.037 0.000 1.024 236 N CA 0.671 53.710 53.050 -0.019 0.000 0.726 236 N CB -1.393 37.088 38.487 -0.011 0.000 0.908 236 N HN 0.654 nan 8.380 nan 0.000 0.542 237 T N 0.715 115.230 114.554 -0.065 0.000 2.905 237 T HA 0.308 4.664 4.350 0.010 0.000 0.299 237 T C 0.682 175.309 174.700 -0.122 0.000 1.024 237 T CA 0.502 62.536 62.100 -0.109 0.000 1.151 237 T CB 0.751 69.506 68.868 -0.187 0.000 0.987 237 T HN 0.433 nan 8.240 nan 0.000 0.535 238 A N 3.835 126.600 122.820 -0.091 0.000 2.371 238 A HA 0.773 5.099 4.320 0.010 0.000 0.311 238 A C -0.201 177.329 177.584 -0.090 0.000 1.068 238 A CA -1.022 50.957 52.037 -0.096 0.000 0.744 238 A CB 0.871 19.872 19.000 0.002 0.000 1.239 238 A HN 0.933 nan 8.150 nan 0.000 0.435 239 I N -1.310 119.135 120.570 -0.209 0.000 2.474 239 I HA 0.801 4.977 4.170 0.010 0.000 0.294 239 I C -1.556 174.416 176.117 -0.242 0.000 1.005 239 I CA -0.711 60.470 61.300 -0.198 0.000 1.113 239 I CB 1.625 39.471 38.000 -0.256 0.000 1.289 239 I HN 0.454 nan 8.210 nan 0.000 0.436 240 F N 5.144 124.916 119.950 -0.296 0.000 2.467 240 F HA 0.597 5.132 4.527 0.014 0.000 0.336 240 F C -0.604 175.001 175.800 -0.324 0.000 1.123 240 F CA -0.549 57.337 58.000 -0.190 0.000 0.964 240 F CB 1.747 40.656 39.000 -0.153 0.000 1.136 240 F HN 0.323 nan 8.300 nan 0.000 0.447 241 F N 1.311 121.239 119.950 -0.036 0.000 2.508 241 F HA 0.819 5.350 4.527 0.007 0.000 0.325 241 F C 0.347 175.898 175.800 -0.414 0.000 1.090 241 F CA -0.902 56.889 58.000 -0.349 0.000 0.945 241 F CB 2.330 40.882 39.000 -0.747 0.000 1.156 241 F HN 0.539 nan 8.300 nan 0.000 0.463 242 G N 2.880 111.619 108.800 -0.103 0.000 2.380 242 G HA2 0.379 4.345 3.960 0.010 0.000 0.305 242 G HA3 0.379 4.345 3.960 0.010 0.000 0.305 242 G C -1.600 173.420 174.900 0.199 0.000 1.672 242 G CA -1.022 44.169 45.100 0.151 0.000 0.904 242 G HN 0.605 nan 8.290 nan 0.000 0.686 243 L N 0.808 122.197 121.223 0.276 0.000 2.482 243 L HA 0.470 4.816 4.340 0.010 0.000 0.242 243 L C 1.420 178.346 176.870 0.095 0.000 1.210 243 L CA -0.742 54.200 54.840 0.170 0.000 0.819 243 L CB 0.586 42.730 42.059 0.142 0.000 1.203 243 L HN 0.549 nan 8.230 nan 0.000 0.495 244 S N 0.194 115.940 115.700 0.076 0.000 2.558 244 S HA 0.160 4.636 4.470 0.010 0.000 0.287 244 S C 1.002 175.631 174.600 0.048 0.000 1.321 244 S CA 0.607 58.840 58.200 0.055 0.000 1.048 244 S CB 0.482 63.716 63.200 0.057 0.000 0.844 244 S HN 1.014 nan 8.310 nan 0.000 0.512 245 G N 1.778 110.601 108.800 0.039 0.000 2.168 245 G HA2 -0.297 3.669 3.960 0.010 0.000 0.263 245 G HA3 -0.297 3.669 3.960 0.010 0.000 0.263 245 G C 0.724 175.644 174.900 0.032 0.000 0.977 245 G CA 0.702 45.826 45.100 0.040 0.000 0.659 245 G HN 0.709 nan 8.290 nan 0.000 0.533 246 T N -0.196 114.381 114.554 0.037 0.000 3.065 246 T HA 0.414 4.770 4.350 0.010 0.000 0.252 246 T C 1.936 176.648 174.700 0.021 0.000 1.099 246 T CA 1.867 63.994 62.100 0.044 0.000 1.063 246 T CB -0.484 68.439 68.868 0.091 0.000 0.948 246 T HN 2.086 nan 8.240 nan 0.000 0.506 247 G N 2.009 110.810 108.800 0.001 0.000 2.225 247 G HA2 -0.267 3.699 3.960 0.010 0.000 0.264 247 G HA3 -0.267 3.699 3.960 0.010 0.000 0.264 247 G C 0.704 175.591 174.900 -0.021 0.000 1.060 247 G CA 0.816 45.903 45.100 -0.022 0.000 0.833 247 G HN 0.524 nan 8.290 nan 0.000 0.498 248 K N -0.792 119.601 120.400 -0.011 0.000 2.026 248 K HA -0.068 4.258 4.320 0.010 0.000 0.208 248 K C 2.675 179.190 176.600 -0.142 0.000 1.048 248 K CA 2.042 58.315 56.287 -0.023 0.000 0.929 248 K CB -0.193 32.300 32.500 -0.011 0.000 0.713 248 K HN 0.381 nan 8.250 nan 0.000 0.439 249 T N 0.103 114.584 114.554 -0.121 0.000 2.668 249 T HA -0.111 4.245 4.350 0.010 0.000 0.262 249 T C 1.790 176.389 174.700 -0.169 0.000 1.045 249 T CA 1.892 63.903 62.100 -0.148 0.000 1.152 249 T CB -0.505 68.308 68.868 -0.092 0.000 0.864 249 T HN 0.303 nan 8.240 nan 0.000 0.419 250 T N 2.361 116.842 114.554 -0.122 0.000 2.803 250 T HA 0.016 4.372 4.350 0.010 0.000 0.269 250 T C 1.730 176.343 174.700 -0.146 0.000 1.052 250 T CA 0.876 62.908 62.100 -0.113 0.000 1.136 250 T CB -0.355 68.464 68.868 -0.082 0.000 0.864 250 T HN 0.268 nan 8.240 nan 0.000 0.467 251 L N 1.040 122.159 121.223 -0.174 0.000 2.558 251 L HA 0.130 4.476 4.340 0.010 0.000 0.225 251 L C 2.106 178.683 176.870 -0.489 0.000 1.128 251 L CA 0.548 55.274 54.840 -0.190 0.000 0.868 251 L CB -0.136 41.903 42.059 -0.033 0.000 1.006 251 L HN 0.294 nan 8.230 nan 0.000 0.454 252 S N -3.327 111.972 115.700 -0.668 0.000 2.559 252 S HA 0.101 4.577 4.470 0.010 0.000 0.226 252 S C 0.727 175.056 174.600 -0.453 0.000 1.000 252 S CA -0.391 57.224 58.200 -0.975 0.000 0.948 252 S CB 0.230 62.729 63.200 -1.168 0.000 0.870 252 S HN 0.104 nan 8.310 nan 0.000 0.497 253 T N 3.333 117.711 114.554 -0.293 0.000 3.145 253 T HA 0.396 4.752 4.350 0.010 0.000 0.362 253 T C -1.214 173.405 174.700 -0.134 0.000 1.340 253 T CA -0.469 61.527 62.100 -0.174 0.000 1.069 253 T CB 0.466 69.257 68.868 -0.128 0.000 1.129 253 T HN 0.324 nan 8.240 nan 0.000 0.585 254 D N 3.128 123.458 120.400 -0.117 0.000 2.481 254 D HA 0.277 4.923 4.640 0.010 0.000 0.244 254 D C -1.565 174.699 176.300 -0.059 0.000 1.057 254 D CA -2.378 51.573 54.000 -0.081 0.000 0.848 254 D CB 2.966 43.722 40.800 -0.073 0.000 1.388 254 D HN 0.069 nan 8.370 nan 0.000 0.475 255 P HA -0.140 nan 4.420 nan 0.000 0.216 255 P C 0.556 177.838 177.300 -0.030 0.000 1.150 255 P CA 1.351 64.429 63.100 -0.037 0.000 0.843 255 P CB 0.106 31.785 31.700 -0.035 0.000 0.787 256 K N 0.451 120.833 120.400 -0.030 0.000 2.827 256 K HA 0.220 4.546 4.320 0.010 0.000 0.222 256 K C 0.631 177.218 176.600 -0.023 0.000 1.114 256 K CA -0.217 56.056 56.287 -0.023 0.000 1.206 256 K CB -0.405 32.083 32.500 -0.021 0.000 1.035 256 K HN 0.071 nan 8.250 nan 0.000 0.464 257 R N 0.152 120.635 120.500 -0.028 0.000 2.548 257 R HA 0.446 4.792 4.340 0.010 0.000 0.280 257 R C -1.264 175.018 176.300 -0.030 0.000 1.061 257 R CA -0.738 55.344 56.100 -0.030 0.000 0.915 257 R CB 1.520 31.793 30.300 -0.045 0.000 1.210 257 R HN 0.320 nan 8.270 nan 0.000 0.442 258 L N 3.602 124.813 121.223 -0.020 0.000 2.305 258 L HA 0.355 4.701 4.340 0.010 0.000 0.281 258 L C 0.414 177.273 176.870 -0.018 0.000 1.085 258 L CA -0.676 54.157 54.840 -0.011 0.000 0.813 258 L CB 0.938 42.998 42.059 0.002 0.000 1.157 258 L HN 0.233 nan 8.230 nan 0.000 0.436 259 L N 4.739 125.955 121.223 -0.012 0.000 2.319 259 L HA 0.225 4.571 4.340 0.010 0.000 0.280 259 L C 0.674 177.557 176.870 0.022 0.000 1.099 259 L CA 0.466 55.298 54.840 -0.014 0.000 0.828 259 L CB 1.350 43.401 42.059 -0.013 0.000 1.150 259 L HN 0.724 nan 8.230 nan 0.000 0.442 260 I N 3.872 124.461 120.570 0.032 0.000 2.556 260 I HA 0.177 4.353 4.170 0.010 0.000 0.251 260 I C 1.086 177.311 176.117 0.181 0.000 1.105 260 I CA 0.592 61.953 61.300 0.101 0.000 1.436 260 I CB 0.250 38.295 38.000 0.076 0.000 1.139 260 I HN 0.705 nan 8.210 nan 0.000 0.438 261 G N 0.215 109.167 108.800 0.254 0.000 2.559 261 G HA2 0.297 4.263 3.960 0.010 0.000 0.291 261 G HA3 0.297 4.263 3.960 0.010 0.000 0.291 261 G C -1.435 173.555 174.900 0.151 0.000 1.424 261 G CA -0.001 45.183 45.100 0.140 0.000 0.786 261 G HN 0.137 nan 8.290 nan 0.000 0.485 262 D N -1.820 118.580 120.400 0.001 0.000 2.500 262 D HA 0.240 4.886 4.640 0.010 0.000 0.217 262 D C 0.378 176.640 176.300 -0.062 0.000 1.159 262 D CA 0.226 54.209 54.000 -0.028 0.000 0.828 262 D CB 1.399 42.156 40.800 -0.072 0.000 1.039 262 D HN 0.304 nan 8.370 nan 0.000 0.512 263 D N -0.039 120.287 120.400 -0.122 0.000 2.464 263 D HA 0.092 4.738 4.640 0.010 0.000 0.272 263 D C -0.632 175.507 176.300 -0.268 0.000 1.224 263 D CA 0.427 54.332 54.000 -0.159 0.000 1.118 263 D CB 0.724 41.397 40.800 -0.210 0.000 1.710 263 D HN 0.066 nan 8.370 nan 0.000 0.479 264 E N -0.110 119.768 120.200 -0.536 0.000 2.191 264 E HA 0.513 4.869 4.350 0.010 0.000 0.263 264 E C -1.107 174.869 176.600 -1.041 0.000 0.881 264 E CA -0.444 55.517 56.400 -0.732 0.000 0.757 264 E CB 1.986 31.263 29.700 -0.704 0.000 1.147 264 E HN 0.228 nan 8.360 nan 0.000 0.414 265 H N 0.321 118.880 119.070 -0.852 0.000 2.894 265 H HA 0.714 5.277 4.556 0.012 0.000 0.368 265 H C -0.103 174.629 175.328 -0.993 0.000 1.181 265 H CA -0.847 54.684 56.048 -0.860 0.000 1.146 265 H CB 2.144 31.634 29.762 -0.453 0.000 1.839 265 H HN 0.570 nan 8.280 nan 0.000 0.557 266 G N -0.429 107.886 108.800 -0.808 0.000 2.600 266 G HA2 0.400 4.366 3.960 0.010 0.000 0.303 266 G HA3 0.400 4.366 3.960 0.010 0.000 0.303 266 G C -1.843 172.770 174.900 -0.477 0.000 1.253 266 G CA -0.561 44.146 45.100 -0.656 0.000 0.974 266 G HN 0.484 nan 8.290 nan 0.000 0.483 267 W N 2.489 123.736 121.300 -0.088 0.000 2.642 267 W HA 0.365 5.027 4.660 0.004 0.000 0.304 267 W C -1.142 175.550 176.519 0.288 0.000 1.023 267 W CA -1.657 55.761 57.345 0.121 0.000 1.290 267 W CB 0.967 30.477 29.460 0.083 0.000 1.190 267 W HN 0.800 nan 8.180 nan 0.000 0.374 268 D N 0.967 121.846 120.400 0.798 0.000 2.589 268 D HA 0.262 4.908 4.640 0.010 0.000 0.268 268 D C 0.811 177.348 176.300 0.395 0.000 1.182 268 D CA -0.127 54.176 54.000 0.506 0.000 1.087 268 D CB 0.675 41.726 40.800 0.417 0.000 1.186 268 D HN -0.003 nan 8.370 nan 0.000 0.620 269 D N -0.919 119.621 120.400 0.234 0.000 2.263 269 D HA -0.086 4.560 4.640 0.010 0.000 0.208 269 D C 0.871 177.288 176.300 0.195 0.000 0.971 269 D CA 0.885 54.992 54.000 0.178 0.000 0.867 269 D CB -0.109 40.752 40.800 0.103 0.000 0.929 269 D HN 0.345 nan 8.370 nan 0.000 0.492 270 D N -0.374 120.147 120.400 0.201 0.000 2.289 270 D HA 0.173 4.819 4.640 0.010 0.000 0.207 270 D C 1.458 177.879 176.300 0.201 0.000 0.966 270 D CA 0.962 55.061 54.000 0.164 0.000 0.868 270 D CB 0.925 41.792 40.800 0.112 0.000 0.943 270 D HN 0.275 nan 8.370 nan 0.000 0.514 271 G N -0.584 108.397 108.800 0.301 0.000 2.302 271 G HA2 -0.020 3.946 3.960 0.010 0.000 0.264 271 G HA3 -0.020 3.946 3.960 0.010 0.000 0.264 271 G C -1.377 173.602 174.900 0.130 0.000 1.335 271 G CA -0.519 44.694 45.100 0.190 0.000 0.982 271 G HN -0.011 nan 8.290 nan 0.000 0.473 272 V N 1.341 121.168 119.914 -0.145 0.000 2.498 272 V HA 0.665 4.791 4.120 0.010 0.000 0.279 272 V C -0.088 176.073 176.094 0.113 0.000 1.048 272 V CA 0.165 62.345 62.300 -0.199 0.000 0.967 272 V CB 0.165 31.716 31.823 -0.453 0.000 0.988 272 V HN 1.070 nan 8.190 nan 0.000 0.473 273 F N 1.867 121.908 119.950 0.152 0.000 2.578 273 F HA 0.533 5.066 4.527 0.010 0.000 0.311 273 F C -0.410 175.562 175.800 0.287 0.000 1.094 273 F CA -1.295 56.835 58.000 0.216 0.000 0.923 273 F CB 1.277 40.401 39.000 0.207 0.000 1.230 273 F HN 0.433 nan 8.300 nan 0.000 0.450 274 N N 2.735 121.637 118.700 0.336 0.000 2.513 274 N HA 0.176 4.922 4.740 0.010 0.000 0.268 274 N C 0.436 176.134 175.510 0.312 0.000 1.180 274 N CA -0.431 52.607 53.050 -0.019 0.000 0.948 274 N CB 0.624 39.093 38.487 -0.030 0.000 1.083 274 N HN 0.779 nan 8.380 nan 0.000 0.455 275 F N 1.074 120.999 119.950 -0.042 0.000 2.234 275 F HA -0.012 4.522 4.527 0.011 0.000 0.296 275 F C 0.891 176.742 175.800 0.086 0.000 1.089 275 F CA 0.228 58.318 58.000 0.150 0.000 1.343 275 F CB 0.252 39.330 39.000 0.130 0.000 1.040 275 F HN 0.484 nan 8.300 nan 0.000 0.498 276 E N -0.532 119.726 120.200 0.096 0.000 2.283 276 E HA 0.245 4.601 4.350 0.010 0.000 0.267 276 E C 0.506 177.077 176.600 -0.048 0.000 1.045 276 E CA -0.187 56.160 56.400 -0.088 0.000 0.884 276 E CB 1.225 30.749 29.700 -0.293 0.000 1.106 276 E HN 0.126 nan 8.360 nan 0.000 0.408 277 G N 0.655 109.400 108.800 -0.091 0.000 3.324 277 G HA2 0.400 4.366 3.960 0.010 0.000 0.251 277 G HA3 0.400 4.366 3.960 0.010 0.000 0.251 277 G C 0.224 175.029 174.900 -0.157 0.000 1.072 277 G CA 0.344 45.424 45.100 -0.033 0.000 0.787 277 G HN 0.550 nan 8.290 nan 0.000 0.537 278 G N -1.452 107.182 108.800 -0.276 0.000 2.749 278 G HA2 0.456 4.422 3.960 0.010 0.000 0.300 278 G HA3 0.456 4.422 3.960 0.010 0.000 0.300 278 G C -1.694 172.948 174.900 -0.430 0.000 1.352 278 G CA -0.454 44.417 45.100 -0.382 0.000 0.789 278 G HN 0.227 nan 8.290 nan 0.000 0.509 279 C N -0.822 118.111 119.300 -0.612 0.000 2.498 279 C HA 0.602 5.068 4.460 0.010 0.000 0.316 279 C C -1.187 173.438 174.990 -0.609 0.000 1.209 279 C CA -0.638 58.030 59.018 -0.585 0.000 1.518 279 C CB 1.008 28.405 27.740 -0.572 0.000 2.147 279 C HN 0.616 nan 8.230 nan 0.000 0.483 280 Y N 2.719 122.738 120.300 -0.469 0.000 2.960 280 Y HA 0.598 5.154 4.550 0.010 0.000 0.343 280 Y C 0.311 176.109 175.900 -0.169 0.000 1.106 280 Y CA -0.786 57.130 58.100 -0.307 0.000 1.221 280 Y CB -0.068 38.271 38.460 -0.202 0.000 1.232 280 Y HN 0.845 nan 8.280 nan 0.000 0.577 281 A N 4.444 127.140 122.820 -0.207 0.000 2.302 281 A HA 0.519 4.845 4.320 0.010 0.000 0.285 281 A C -0.297 177.190 177.584 -0.160 0.000 1.105 281 A CA -0.807 51.148 52.037 -0.137 0.000 0.816 281 A CB 0.550 19.549 19.000 -0.003 0.000 1.067 281 A HN 0.622 nan 8.150 nan 0.000 0.489 282 K N 0.882 121.217 120.400 -0.109 0.000 2.234 282 K HA 0.357 4.683 4.320 0.010 0.000 0.282 282 K C 0.271 176.856 176.600 -0.024 0.000 1.039 282 K CA -0.250 55.992 56.287 -0.075 0.000 0.928 282 K CB 1.330 33.804 32.500 -0.043 0.000 1.039 282 K HN 0.563 nan 8.250 nan 0.000 0.470 283 V N 0.670 120.593 119.914 0.014 0.000 3.176 283 V HA 0.211 4.337 4.120 0.010 0.000 0.332 283 V C 0.287 176.449 176.094 0.114 0.000 1.414 283 V CA -0.591 61.731 62.300 0.038 0.000 1.133 283 V CB -0.382 31.499 31.823 0.097 0.000 1.088 283 V HN 0.574 nan 8.190 nan 0.000 0.473 284 I N 3.131 123.752 120.570 0.085 0.000 2.618 284 I HA 0.336 4.512 4.170 0.010 0.000 0.284 284 I C 0.929 177.101 176.117 0.092 0.000 1.146 284 I CA 0.736 62.097 61.300 0.101 0.000 1.425 284 I CB -0.438 37.598 38.000 0.061 0.000 1.383 284 I HN 0.549 nan 8.210 nan 0.000 0.562 285 N N 3.862 122.640 118.700 0.131 0.000 2.725 285 N HA -0.235 4.511 4.740 0.010 0.000 0.249 285 N C -0.281 175.284 175.510 0.091 0.000 1.103 285 N CA 0.621 53.738 53.050 0.112 0.000 0.707 285 N CB -1.538 36.987 38.487 0.063 0.000 1.043 285 N HN 0.529 nan 8.380 nan 0.000 0.553 286 L N 0.172 121.453 121.223 0.097 0.000 2.482 286 L HA 0.343 4.689 4.340 0.010 0.000 0.273 286 L C 0.614 177.512 176.870 0.047 0.000 1.228 286 L CA 0.686 55.517 54.840 -0.015 0.000 0.827 286 L CB 0.874 42.738 42.059 -0.326 0.000 1.099 286 L HN 0.196 nan 8.230 nan 0.000 0.494 287 S N 0.868 116.562 115.700 -0.010 0.000 2.566 287 S HA 0.537 5.013 4.470 0.010 0.000 0.273 287 S C 0.443 174.804 174.600 -0.399 0.000 1.157 287 S CA -0.177 57.910 58.200 -0.189 0.000 0.938 287 S CB 1.486 64.599 63.200 -0.145 0.000 1.087 287 S HN 0.873 nan 8.310 nan 0.000 0.474 288 K N 2.001 121.758 120.400 -1.073 0.000 2.280 288 K HA 0.047 4.373 4.320 0.010 0.000 0.202 288 K C 1.799 178.083 176.600 -0.527 0.000 1.047 288 K CA 2.069 57.639 56.287 -1.194 0.000 0.942 288 K CB -1.481 29.902 32.500 -1.861 0.000 0.739 288 K HN 0.953 nan 8.250 nan 0.000 0.457 289 E N -0.369 119.595 120.200 -0.393 0.000 2.318 289 E HA 0.025 4.381 4.350 0.010 0.000 0.193 289 E C 1.995 178.497 176.600 -0.163 0.000 0.998 289 E CA 1.170 57.429 56.400 -0.235 0.000 0.859 289 E CB -1.121 28.462 29.700 -0.196 0.000 0.812 289 E HN 0.869 nan 8.360 nan 0.000 0.492 290 N N 0.434 119.042 118.700 -0.153 0.000 2.439 290 N HA 0.117 4.863 4.740 0.010 0.000 0.176 290 N C 1.085 176.547 175.510 -0.080 0.000 1.029 290 N CA 0.862 53.852 53.050 -0.100 0.000 0.886 290 N CB 0.392 38.831 38.487 -0.080 0.000 1.057 290 N HN 0.334 nan 8.380 nan 0.000 0.437 291 E N -0.118 120.037 120.200 -0.075 0.000 3.568 291 E HA 0.273 4.629 4.350 0.010 0.000 0.213 291 E C -2.140 174.461 176.600 0.001 0.000 1.197 291 E CA -1.658 54.724 56.400 -0.031 0.000 1.126 291 E CB 1.838 31.534 29.700 -0.006 0.000 1.285 291 E HN 0.321 nan 8.360 nan 0.000 0.418 292 P HA -0.169 nan 4.420 nan 0.000 0.216 292 P C 0.290 177.605 177.300 0.026 0.000 1.150 292 P CA 1.156 64.247 63.100 -0.014 0.000 0.837 292 P CB 0.394 32.065 31.700 -0.048 0.000 0.786 293 D N -0.644 119.754 120.400 -0.002 0.000 2.077 293 D HA -0.145 4.501 4.640 0.010 0.000 0.193 293 D C 1.947 178.219 176.300 -0.046 0.000 0.989 293 D CA 1.085 55.074 54.000 -0.018 0.000 0.831 293 D CB -0.892 39.900 40.800 -0.014 0.000 0.979 293 D HN 0.118 nan 8.370 nan 0.000 0.449 294 I N 0.042 120.598 120.570 -0.023 0.000 2.127 294 I HA -0.265 3.911 4.170 0.010 0.000 0.241 294 I C 2.383 178.433 176.117 -0.112 0.000 1.075 294 I CA 1.015 62.276 61.300 -0.065 0.000 1.334 294 I CB -0.366 37.641 38.000 0.012 0.000 1.040 294 I HN 0.288 nan 8.210 nan 0.000 0.405 295 W N 2.139 123.319 121.300 -0.200 0.000 2.317 295 W HA -0.219 4.447 4.660 0.009 0.000 0.318 295 W C 2.271 178.690 176.519 -0.166 0.000 1.227 295 W CA 2.209 59.434 57.345 -0.199 0.000 1.269 295 W CB -0.675 28.682 29.460 -0.172 0.000 1.155 295 W HN 0.204 nan 8.180 nan 0.000 0.484 296 G N -0.254 108.597 108.800 0.085 0.000 2.559 296 G HA2 -0.022 3.944 3.960 0.010 0.000 0.216 296 G HA3 -0.022 3.944 3.960 0.010 0.000 0.216 296 G C 1.471 176.255 174.900 -0.194 0.000 1.126 296 G CA 0.844 45.929 45.100 -0.025 0.000 0.778 296 G HN 0.359 nan 8.290 nan 0.000 0.543 297 A N 0.069 122.709 122.820 -0.300 0.000 2.195 297 A HA 0.406 4.732 4.320 0.010 0.000 0.210 297 A C 1.129 178.510 177.584 -0.339 0.000 1.165 297 A CA -0.184 51.573 52.037 -0.468 0.000 0.806 297 A CB 0.050 18.424 19.000 -1.044 0.000 0.847 297 A HN 0.302 nan 8.150 nan 0.000 0.482 298 I N 2.185 122.573 120.570 -0.303 0.000 2.243 298 I HA 0.135 4.311 4.170 0.010 0.000 0.297 298 I C 0.332 176.357 176.117 -0.153 0.000 1.161 298 I CA 0.014 61.202 61.300 -0.186 0.000 1.298 298 I CB -0.350 37.497 38.000 -0.255 0.000 1.475 298 I HN 0.411 nan 8.210 nan 0.000 0.561 299 K N 3.659 124.016 120.400 -0.072 0.000 2.234 299 K HA 0.563 4.889 4.320 0.010 0.000 0.263 299 K C -0.367 176.239 176.600 0.011 0.000 1.006 299 K CA -1.290 54.950 56.287 -0.077 0.000 0.854 299 K CB 0.759 33.157 32.500 -0.170 0.000 1.497 299 K HN -0.040 nan 8.250 nan 0.000 0.417 300 R N 1.113 121.591 120.500 -0.036 0.000 2.537 300 R HA -0.026 4.320 4.340 0.010 0.000 0.281 300 R C -0.271 176.061 176.300 0.053 0.000 0.988 300 R CA 1.573 57.653 56.100 -0.035 0.000 1.077 300 R CB -1.065 29.144 30.300 -0.151 0.000 0.932 300 R HN 0.881 nan 8.270 nan 0.000 0.409 301 N N 0.162 118.934 118.700 0.121 0.000 2.943 301 N HA -0.174 4.572 4.740 0.010 0.000 0.185 301 N C -0.761 174.939 175.510 0.317 0.000 1.199 301 N CA 1.532 54.679 53.050 0.162 0.000 1.072 301 N CB -1.569 36.815 38.487 -0.171 0.000 0.968 301 N HN 0.667 nan 8.380 nan 0.000 0.556 302 A N 0.648 123.631 122.820 0.272 0.000 2.386 302 A HA 0.555 4.881 4.320 0.010 0.000 0.248 302 A C 0.105 177.817 177.584 0.214 0.000 1.082 302 A CA 0.098 52.260 52.037 0.208 0.000 0.789 302 A CB 0.458 19.590 19.000 0.221 0.000 1.025 302 A HN 0.229 nan 8.150 nan 0.000 0.490 303 L N 2.552 123.842 121.223 0.113 0.000 2.345 303 L HA 0.446 4.792 4.340 0.010 0.000 0.274 303 L C -0.718 176.206 176.870 0.090 0.000 0.999 303 L CA -0.087 54.811 54.840 0.098 0.000 0.849 303 L CB 0.794 42.837 42.059 -0.027 0.000 1.220 303 L HN 0.633 nan 8.230 nan 0.000 0.422 304 L N 4.069 125.333 121.223 0.069 0.000 2.367 304 L HA 0.354 4.700 4.340 0.010 0.000 0.275 304 L C 0.303 177.159 176.870 -0.023 0.000 1.129 304 L CA 0.080 54.947 54.840 0.046 0.000 0.839 304 L CB 0.837 42.911 42.059 0.024 0.000 1.133 304 L HN 0.605 nan 8.230 nan 0.000 0.453 305 E N 3.552 123.753 120.200 0.002 0.000 2.185 305 E HA 0.215 4.571 4.350 0.010 0.000 0.261 305 E C -0.299 176.288 176.600 -0.022 0.000 0.879 305 E CA -0.390 55.983 56.400 -0.046 0.000 0.756 305 E CB 0.627 30.360 29.700 0.056 0.000 1.152 305 E HN 0.685 nan 8.360 nan 0.000 0.416 306 N N 1.008 119.665 118.700 -0.070 0.000 2.800 306 N HA -0.216 4.530 4.740 0.010 0.000 0.250 306 N C -0.142 175.343 175.510 -0.042 0.000 1.078 306 N CA 0.701 53.722 53.050 -0.049 0.000 0.804 306 N CB -1.280 37.200 38.487 -0.011 0.000 1.135 306 N HN 0.303 nan 8.380 nan 0.000 0.565 307 V N -0.949 118.933 119.914 -0.055 0.000 2.583 307 V HA 0.497 4.623 4.120 0.010 0.000 0.287 307 V C 1.012 177.036 176.094 -0.117 0.000 1.051 307 V CA -0.264 61.987 62.300 -0.082 0.000 1.010 307 V CB 1.295 33.042 31.823 -0.127 0.000 0.988 307 V HN 0.210 nan 8.190 nan 0.000 0.478 308 T N 3.525 118.011 114.554 -0.113 0.000 2.851 308 T HA 0.588 4.944 4.350 0.010 0.000 0.298 308 T C -0.041 174.574 174.700 -0.142 0.000 0.977 308 T CA -0.061 61.977 62.100 -0.103 0.000 1.126 308 T CB 0.886 69.712 68.868 -0.071 0.000 0.916 308 T HN 1.794 nan 8.240 nan 0.000 0.529 309 V N -0.087 119.758 119.914 -0.114 0.000 2.876 309 V HA 0.745 4.871 4.120 0.010 0.000 0.312 309 V C -0.579 175.469 176.094 -0.075 0.000 1.085 309 V CA -1.396 60.835 62.300 -0.116 0.000 0.945 309 V CB 1.894 33.647 31.823 -0.117 0.000 1.017 309 V HN 0.984 nan 8.190 nan 0.000 0.428 310 D N 3.294 123.655 120.400 -0.064 0.000 2.478 310 D HA 0.580 5.226 4.640 0.010 0.000 0.269 310 D C 1.289 177.567 176.300 -0.037 0.000 1.232 310 D CA 0.075 54.049 54.000 -0.043 0.000 1.059 310 D CB 1.074 41.854 40.800 -0.033 0.000 1.104 310 D HN 0.819 nan 8.370 nan 0.000 0.566 311 A N -0.277 122.527 122.820 -0.027 0.000 2.019 311 A HA -0.197 4.129 4.320 0.010 0.000 0.219 311 A C 1.664 179.237 177.584 -0.018 0.000 1.164 311 A CA 1.177 53.201 52.037 -0.022 0.000 0.644 311 A CB -0.743 18.247 19.000 -0.017 0.000 0.805 311 A HN 0.555 nan 8.150 nan 0.000 0.449 312 N N -1.167 117.522 118.700 -0.017 0.000 2.412 312 N HA 0.132 4.878 4.740 0.010 0.000 0.184 312 N C 1.124 176.625 175.510 -0.014 0.000 1.101 312 N CA 1.079 54.123 53.050 -0.011 0.000 0.881 312 N CB 0.481 38.964 38.487 -0.007 0.000 0.969 312 N HN 0.655 nan 8.380 nan 0.000 0.459 313 G N 1.011 109.795 108.800 -0.027 0.000 2.159 313 G HA2 -0.268 3.698 3.960 0.010 0.000 0.227 313 G HA3 -0.268 3.698 3.960 0.010 0.000 0.227 313 G C 0.098 174.966 174.900 -0.052 0.000 0.986 313 G CA -0.184 44.895 45.100 -0.035 0.000 0.651 313 G HN 0.347 nan 8.290 nan 0.000 0.523 314 K N 1.442 121.813 120.400 -0.048 0.000 2.338 314 K HA 0.502 4.828 4.320 0.010 0.000 0.290 314 K C 0.786 177.318 176.600 -0.113 0.000 1.069 314 K CA -0.450 55.804 56.287 -0.054 0.000 0.941 314 K CB 0.536 33.022 32.500 -0.023 0.000 1.023 314 K HN 0.059 nan 8.250 nan 0.000 0.477 315 V N 3.882 123.681 119.914 -0.192 0.000 2.637 315 V HA -0.005 4.121 4.120 0.010 0.000 0.296 315 V C 0.203 176.080 176.094 -0.363 0.000 1.046 315 V CA -0.009 62.049 62.300 -0.402 0.000 1.066 315 V CB 1.122 32.483 31.823 -0.770 0.000 0.968 315 V HN 0.779 nan 8.190 nan 0.000 0.483 316 D N 3.257 123.452 120.400 -0.341 0.000 2.434 316 D HA 0.310 4.956 4.640 0.010 0.000 0.275 316 D C 0.542 176.763 176.300 -0.131 0.000 1.172 316 D CA -0.544 53.365 54.000 -0.152 0.000 0.916 316 D CB 0.291 41.049 40.800 -0.071 0.000 1.041 316 D HN 0.322 nan 8.370 nan 0.000 0.501 317 F N 1.424 121.408 119.950 0.056 0.000 2.529 317 F HA -0.031 4.502 4.527 0.011 0.000 0.297 317 F C 2.244 178.074 175.800 0.050 0.000 1.114 317 F CA 0.902 58.936 58.000 0.057 0.000 1.467 317 F CB -0.199 38.869 39.000 0.114 0.000 1.096 317 F HN 0.461 nan 8.300 nan 0.000 0.586 318 A N -1.316 121.615 122.820 0.184 0.000 2.115 318 A HA 0.021 4.347 4.320 0.010 0.000 0.211 318 A C 0.615 178.238 177.584 0.065 0.000 1.169 318 A CA -0.024 52.084 52.037 0.119 0.000 0.787 318 A CB -0.282 18.778 19.000 0.100 0.000 0.858 318 A HN 0.122 nan 8.150 nan 0.000 0.474 319 D N 1.066 121.489 120.400 0.039 0.000 2.368 319 D HA 0.082 4.728 4.640 0.010 0.000 0.268 319 D C 0.567 176.876 176.300 0.015 0.000 1.298 319 D CA 0.469 54.477 54.000 0.014 0.000 0.938 319 D CB 0.378 41.171 40.800 -0.011 0.000 1.101 319 D HN 0.271 nan 8.370 nan 0.000 0.509 320 K N 2.373 122.783 120.400 0.016 0.000 2.476 320 K HA -0.008 4.318 4.320 0.010 0.000 0.196 320 K C 1.641 178.242 176.600 0.001 0.000 1.025 320 K CA -0.224 56.071 56.287 0.013 0.000 1.138 320 K CB 0.222 32.731 32.500 0.015 0.000 0.860 320 K HN 0.279 nan 8.250 nan 0.000 0.515 321 S N 1.058 116.755 115.700 -0.004 0.000 2.563 321 S HA -0.214 4.262 4.470 0.010 0.000 0.236 321 S C 1.941 176.532 174.600 -0.016 0.000 1.085 321 S CA 1.914 60.107 58.200 -0.011 0.000 1.341 321 S CB -0.320 62.871 63.200 -0.015 0.000 1.186 321 S HN 0.124 nan 8.310 nan 0.000 0.408 322 V N 0.421 120.323 119.914 -0.020 0.000 2.282 322 V HA -0.005 4.121 4.120 0.010 0.000 0.249 322 V C 1.538 177.615 176.094 -0.029 0.000 1.057 322 V CA 1.917 64.201 62.300 -0.027 0.000 1.032 322 V CB -1.093 30.712 31.823 -0.031 0.000 0.645 322 V HN 0.836 nan 8.190 nan 0.000 0.447 323 T N -3.293 111.249 114.554 -0.019 0.000 2.775 323 T HA 0.510 4.866 4.350 0.010 0.000 0.320 323 T C 0.149 174.848 174.700 -0.002 0.000 1.597 323 T CA 0.293 62.383 62.100 -0.017 0.000 1.022 323 T CB 1.866 70.722 68.868 -0.021 0.000 1.485 323 T HN 0.204 nan 8.240 nan 0.000 0.494 324 E N 0.994 121.194 120.200 -0.000 0.000 2.452 324 E HA 0.212 4.568 4.350 0.010 0.000 0.197 324 E C 1.092 177.702 176.600 0.016 0.000 1.022 324 E CA 0.493 56.900 56.400 0.012 0.000 0.890 324 E CB -0.280 29.427 29.700 0.010 0.000 0.918 324 E HN 0.684 nan 8.360 nan 0.000 0.496 325 N N 1.869 120.574 118.700 0.008 0.000 2.466 325 N HA -0.020 4.726 4.740 0.010 0.000 0.251 325 N C 0.055 175.587 175.510 0.037 0.000 1.164 325 N CA 0.295 53.354 53.050 0.015 0.000 0.888 325 N CB -0.024 38.457 38.487 -0.009 0.000 1.177 325 N HN 0.364 nan 8.380 nan 0.000 0.498 326 T N -0.995 113.580 114.554 0.035 0.000 2.888 326 T HA 0.244 4.600 4.350 0.010 0.000 0.301 326 T C 0.344 175.056 174.700 0.019 0.000 1.001 326 T CA -0.362 61.765 62.100 0.045 0.000 1.147 326 T CB 1.427 70.333 68.868 0.064 0.000 0.931 326 T HN 0.117 nan 8.240 nan 0.000 0.541 327 R N 1.336 121.838 120.500 0.002 0.000 3.018 327 R HA 0.871 5.217 4.340 0.010 0.000 0.243 327 R C -1.165 175.141 176.300 0.010 0.000 1.315 327 R CA -1.039 55.001 56.100 -0.100 0.000 1.039 327 R CB 1.734 31.798 30.300 -0.393 0.000 1.315 327 R HN 0.564 nan 8.270 nan 0.000 0.492 328 V N 0.662 120.576 119.914 0.001 0.000 2.852 328 V HA 0.379 4.505 4.120 0.010 0.000 0.300 328 V C -1.324 174.822 176.094 0.087 0.000 1.205 328 V CA -0.384 61.985 62.300 0.114 0.000 0.940 328 V CB 2.219 34.148 31.823 0.177 0.000 1.047 328 V HN 0.971 nan 8.190 nan 0.000 0.429 329 S N 6.013 121.755 115.700 0.070 0.000 2.568 329 S HA 1.009 5.485 4.470 0.010 0.000 0.302 329 S C -1.064 173.412 174.600 -0.207 0.000 1.082 329 S CA -0.549 57.533 58.200 -0.196 0.000 1.009 329 S CB 1.934 64.943 63.200 -0.319 0.000 1.069 329 S HN 1.762 nan 8.310 nan 0.000 0.500 330 Y N -3.228 116.885 120.300 -0.312 0.000 2.573 330 Y HA 0.665 5.221 4.550 0.009 0.000 0.328 330 Y C -3.652 171.890 175.900 -0.598 0.000 1.170 330 Y CA -2.578 55.229 58.100 -0.488 0.000 1.078 330 Y CB -0.103 38.089 38.460 -0.447 0.000 1.341 330 Y HN 0.420 nan 8.280 nan 0.000 0.459 331 P HA 0.040 nan 4.420 nan 0.000 0.266 331 P C 0.917 177.873 177.300 -0.572 0.000 1.193 331 P CA 0.097 62.736 63.100 -0.768 0.000 0.770 331 P CB 0.830 31.682 31.700 -1.412 0.000 0.836 332 I N 3.957 124.307 120.570 -0.368 0.000 2.264 332 I HA -0.237 3.939 4.170 0.010 0.000 0.248 332 I C 1.500 177.617 176.117 0.000 0.000 1.111 332 I CA 1.489 62.726 61.300 -0.105 0.000 1.382 332 I CB -0.802 37.183 38.000 -0.026 0.000 1.060 332 I HN 0.325 nan 8.210 nan 0.000 0.418 333 F N -1.196 118.828 119.950 0.125 0.000 2.664 333 F HA -0.040 4.492 4.527 0.009 0.000 0.297 333 F C 2.024 177.938 175.800 0.190 0.000 1.164 333 F CA 0.914 58.995 58.000 0.135 0.000 1.472 333 F CB -2.253 36.816 39.000 0.116 0.000 1.108 333 F HN 0.228 nan 8.300 nan 0.000 0.596 334 H N 0.041 119.101 119.070 -0.016 0.000 2.547 334 H HA 0.146 4.707 4.556 0.010 0.000 0.272 334 H C 0.317 175.611 175.328 -0.056 0.000 0.989 334 H CA -0.146 55.875 56.048 -0.044 0.000 1.214 334 H CB 0.427 30.050 29.762 -0.231 0.000 1.389 334 H HN 0.123 nan 8.280 nan 0.000 0.577 335 I N 1.019 121.666 120.570 0.129 0.000 2.359 335 I HA 0.079 4.255 4.170 0.010 0.000 0.294 335 I C 1.229 177.395 176.117 0.081 0.000 0.987 335 I CA -0.073 61.269 61.300 0.069 0.000 1.225 335 I CB 1.441 39.494 38.000 0.087 0.000 1.366 335 I HN 0.130 nan 8.210 nan 0.000 0.466 336 K N 5.071 125.499 120.400 0.045 0.000 1.980 336 K HA -0.055 4.271 4.320 0.010 0.000 0.208 336 K C 0.852 177.477 176.600 0.041 0.000 1.043 336 K CA 1.241 57.554 56.287 0.044 0.000 0.938 336 K CB -0.780 31.731 32.500 0.019 0.000 0.724 336 K HN 0.634 nan 8.250 nan 0.000 0.438 337 N N 1.472 120.186 118.700 0.023 0.000 2.814 337 N HA 0.225 4.971 4.740 0.010 0.000 0.304 337 N C -0.356 175.167 175.510 0.021 0.000 1.211 337 N CA 0.293 53.351 53.050 0.014 0.000 1.158 337 N CB -0.806 37.679 38.487 -0.004 0.000 1.458 337 N HN 0.689 nan 8.380 nan 0.000 0.519 338 I N -3.791 116.803 120.570 0.039 0.000 3.074 338 I HA 0.560 4.736 4.170 0.010 0.000 0.310 338 I C -0.420 175.728 176.117 0.051 0.000 1.153 338 I CA -1.412 59.916 61.300 0.048 0.000 0.993 338 I CB 1.435 39.479 38.000 0.074 0.000 1.237 338 I HN -0.314 nan 8.210 nan 0.000 0.443 339 V N 3.200 123.145 119.914 0.052 0.000 2.572 339 V HA 0.301 4.427 4.120 0.010 0.000 0.291 339 V C 0.214 176.351 176.094 0.071 0.000 1.039 339 V CA -0.021 62.311 62.300 0.053 0.000 1.055 339 V CB 0.451 32.305 31.823 0.052 0.000 0.969 339 V HN 0.712 nan 8.190 nan 0.000 0.482 340 K N 5.424 125.862 120.400 0.063 0.000 2.443 340 K HA 0.531 4.857 4.320 0.010 0.000 0.251 340 K C -1.912 174.723 176.600 0.058 0.000 0.972 340 K CA -1.433 54.896 56.287 0.069 0.000 0.833 340 K CB 1.934 34.472 32.500 0.063 0.000 1.317 340 K HN 0.431 nan 8.250 nan 0.000 0.441 341 P HA 0.100 nan 4.420 nan 0.000 0.261 341 P C -0.507 176.848 177.300 0.093 0.000 1.268 341 P CA 0.155 63.298 63.100 0.071 0.000 0.833 341 P CB 0.414 32.147 31.700 0.056 0.000 1.231 342 V N 0.113 120.081 119.914 0.090 0.000 2.656 342 V HA 0.216 4.342 4.120 0.010 0.000 0.307 342 V C 0.413 176.576 176.094 0.114 0.000 1.051 342 V CA -0.545 61.819 62.300 0.105 0.000 0.893 342 V CB 2.001 33.877 31.823 0.088 0.000 0.999 342 V HN -0.124 nan 8.190 nan 0.000 0.426 343 S N 4.755 120.537 115.700 0.136 0.000 4.120 343 S HA 0.222 4.698 4.470 0.010 0.000 0.215 343 S C 0.034 174.744 174.600 0.184 0.000 1.347 343 S CA -0.345 57.942 58.200 0.145 0.000 0.889 343 S CB -0.839 62.445 63.200 0.140 0.000 1.585 343 S HN 0.780 nan 8.310 nan 0.000 0.447 344 K N -0.319 120.174 120.400 0.155 0.000 2.512 344 K HA 0.883 5.209 4.320 0.010 0.000 0.263 344 K C -1.206 175.459 176.600 0.109 0.000 0.966 344 K CA -1.100 55.294 56.287 0.180 0.000 0.851 344 K CB 1.875 34.478 32.500 0.172 0.000 1.395 344 K HN 0.181 nan 8.250 nan 0.000 0.440 345 A N 1.020 123.894 122.820 0.089 0.000 2.599 345 A HA 0.698 5.024 4.320 0.010 0.000 0.290 345 A C -3.001 174.588 177.584 0.008 0.000 1.101 345 A CA -1.370 50.684 52.037 0.029 0.000 0.674 345 A CB 1.490 20.481 19.000 -0.015 0.000 1.277 345 A HN 0.627 nan 8.150 nan 0.000 0.419 346 P HA 0.378 nan 4.420 nan 0.000 0.272 346 P C 0.247 177.502 177.300 -0.075 0.000 1.240 346 P CA 0.446 63.547 63.100 0.002 0.000 0.791 346 P CB 0.481 32.190 31.700 0.015 0.000 0.978 347 A N 1.326 124.144 122.820 -0.004 0.000 2.609 347 A HA 0.278 4.604 4.320 0.010 0.000 0.232 347 A C 0.860 178.313 177.584 -0.219 0.000 1.041 347 A CA 0.434 52.444 52.037 -0.045 0.000 0.753 347 A CB -0.860 18.378 19.000 0.396 0.000 0.966 347 A HN 0.671 nan 8.150 nan 0.000 0.510 348 A N 2.233 124.655 122.820 -0.664 0.000 2.462 348 A HA 0.454 4.780 4.320 0.010 0.000 0.243 348 A C 1.088 178.629 177.584 -0.072 0.000 1.076 348 A CA -0.123 51.649 52.037 -0.441 0.000 0.773 348 A CB 0.273 18.859 19.000 -0.689 0.000 1.010 348 A HN 0.807 nan 8.150 nan 0.000 0.493 349 K N 0.890 121.260 120.400 -0.050 0.000 2.244 349 K HA 0.095 4.421 4.320 0.010 0.000 0.200 349 K C 0.019 176.630 176.600 0.019 0.000 1.052 349 K CA 0.793 57.090 56.287 0.017 0.000 0.980 349 K CB 0.149 32.652 32.500 0.006 0.000 0.838 349 K HN 0.700 nan 8.250 nan 0.000 0.481 350 R N 1.070 121.557 120.500 -0.023 0.000 2.480 350 R HA 0.438 4.784 4.340 0.010 0.000 0.306 350 R C -0.657 175.581 176.300 -0.103 0.000 0.958 350 R CA -0.719 55.375 56.100 -0.010 0.000 0.861 350 R CB 1.590 31.891 30.300 0.002 0.000 1.171 350 R HN -0.247 nan 8.270 nan 0.000 0.445 351 V N 4.834 124.674 119.914 -0.123 0.000 2.409 351 V HA 0.519 4.645 4.120 0.010 0.000 0.291 351 V C 0.208 176.094 176.094 -0.346 0.000 1.020 351 V CA -0.877 61.302 62.300 -0.201 0.000 0.848 351 V CB 1.587 33.301 31.823 -0.183 0.000 0.990 351 V HN 0.765 nan 8.190 nan 0.000 0.430 352 I N 1.618 121.980 120.570 -0.347 0.000 2.498 352 I HA 0.702 4.878 4.170 0.010 0.000 0.290 352 I C -1.489 174.580 176.117 -0.080 0.000 1.032 352 I CA -0.352 60.762 61.300 -0.310 0.000 1.073 352 I CB 1.859 39.651 38.000 -0.347 0.000 1.251 352 I HN 0.310 nan 8.210 nan 0.000 0.426 353 F N 6.724 126.709 119.950 0.057 0.000 2.385 353 F HA 0.565 5.103 4.527 0.018 0.000 0.360 353 F C -0.107 175.767 175.800 0.122 0.000 1.122 353 F CA -1.056 56.995 58.000 0.085 0.000 1.090 353 F CB 1.223 40.393 39.000 0.282 0.000 1.150 353 F HN 0.340 nan 8.300 nan 0.000 0.472 354 L N 2.627 124.029 121.223 0.297 0.000 2.357 354 L HA 0.619 4.965 4.340 0.010 0.000 0.273 354 L C 0.107 177.161 176.870 0.307 0.000 1.080 354 L CA -0.300 54.684 54.840 0.240 0.000 0.803 354 L CB 1.429 43.595 42.059 0.178 0.000 1.174 354 L HN 0.506 nan 8.230 nan 0.000 0.443 355 S N 1.122 116.970 115.700 0.247 0.000 2.572 355 S HA 0.574 5.050 4.470 0.010 0.000 0.274 355 S C -0.490 174.216 174.600 0.176 0.000 1.150 355 S CA -0.589 57.761 58.200 0.249 0.000 0.944 355 S CB 1.971 65.417 63.200 0.410 0.000 1.071 355 S HN 0.657 nan 8.310 nan 0.000 0.479 356 A N 2.360 125.252 122.820 0.120 0.000 2.736 356 A HA 0.449 4.775 4.320 0.010 0.000 0.335 356 A C -0.362 177.403 177.584 0.303 0.000 1.446 356 A CA -0.439 51.695 52.037 0.162 0.000 1.028 356 A CB -0.376 18.710 19.000 0.143 0.000 1.154 356 A HN 0.667 nan 8.150 nan 0.000 0.507 357 D N 2.868 123.521 120.400 0.421 0.000 2.435 357 D HA 0.434 5.080 4.640 0.010 0.000 0.230 357 D C 1.215 177.906 176.300 0.652 0.000 1.215 357 D CA 0.521 54.878 54.000 0.594 0.000 0.947 357 D CB 0.818 42.002 40.800 0.641 0.000 1.048 357 D HN 0.430 nan 8.370 nan 0.000 0.512 358 A N 3.343 126.416 122.820 0.422 0.000 2.070 358 A HA -0.119 4.207 4.320 0.010 0.000 0.220 358 A C 1.594 179.134 177.584 -0.073 0.000 1.159 358 A CA 0.701 52.683 52.037 -0.092 0.000 0.656 358 A CB -0.636 18.069 19.000 -0.492 0.000 0.800 358 A HN 0.623 nan 8.150 nan 0.000 0.453 359 F N -0.250 119.828 119.950 0.213 0.000 2.502 359 F HA 0.206 4.739 4.527 0.010 0.000 0.298 359 F C 1.958 177.927 175.800 0.283 0.000 1.111 359 F CA 0.823 58.947 58.000 0.207 0.000 1.445 359 F CB -0.305 38.837 39.000 0.237 0.000 1.081 359 F HN 0.358 nan 8.300 nan 0.000 0.558 360 G N 0.410 109.519 108.800 0.515 0.000 2.249 360 G HA2 -0.268 3.698 3.960 0.010 0.000 0.273 360 G HA3 -0.268 3.698 3.960 0.010 0.000 0.273 360 G C 0.764 176.031 174.900 0.612 0.000 1.036 360 G CA 0.484 45.898 45.100 0.523 0.000 0.824 360 G HN 0.295 nan 8.290 nan 0.000 0.504 361 V N -0.360 119.859 119.914 0.509 0.000 2.922 361 V HA 0.288 4.414 4.120 0.010 0.000 0.242 361 V C 1.755 178.137 176.094 0.480 0.000 1.094 361 V CA 0.862 63.436 62.300 0.456 0.000 1.106 361 V CB -0.026 31.895 31.823 0.164 0.000 0.799 361 V HN 0.406 nan 8.190 nan 0.000 0.474 362 L N 3.260 124.657 121.223 0.291 0.000 2.426 362 L HA 0.274 4.620 4.340 0.010 0.000 0.271 362 L C -2.041 174.937 176.870 0.181 0.000 1.169 362 L CA -1.453 53.486 54.840 0.165 0.000 0.836 362 L CB 0.225 42.334 42.059 0.083 0.000 1.112 362 L HN 0.115 nan 8.230 nan 0.000 0.465 363 P HA 0.178 nan 4.420 nan 0.000 0.274 363 P C -2.352 174.941 177.300 -0.013 0.000 1.246 363 P CA -1.683 61.447 63.100 0.049 0.000 0.795 363 P CB 0.424 32.132 31.700 0.013 0.000 1.006 364 P HA -0.133 nan 4.420 nan 0.000 0.217 364 P C 0.414 177.680 177.300 -0.057 0.000 1.151 364 P CA 1.543 64.628 63.100 -0.024 0.000 0.849 364 P CB 0.178 31.861 31.700 -0.029 0.000 0.787 365 V N -2.641 117.221 119.914 -0.085 0.000 3.000 365 V HA 0.503 4.629 4.120 0.010 0.000 0.300 365 V C -1.732 174.286 176.094 -0.127 0.000 1.251 365 V CA -0.574 61.663 62.300 -0.104 0.000 0.972 365 V CB 2.445 34.202 31.823 -0.109 0.000 1.065 365 V HN -0.216 nan 8.190 nan 0.000 0.431 366 S N 6.640 122.250 115.700 -0.149 0.000 2.571 366 S HA 0.623 5.099 4.470 0.010 0.000 0.284 366 S C -0.802 173.794 174.600 -0.007 0.000 1.128 366 S CA -0.535 57.558 58.200 -0.179 0.000 0.970 366 S CB 1.537 64.363 63.200 -0.623 0.000 1.039 366 S HN 0.692 nan 8.310 nan 0.000 0.485 367 I N 3.542 124.154 120.570 0.070 0.000 2.471 367 I HA 0.143 4.319 4.170 0.010 0.000 0.294 367 I C -0.025 176.051 176.117 -0.068 0.000 1.123 367 I CA -0.351 60.973 61.300 0.040 0.000 1.336 367 I CB -1.390 36.662 38.000 0.087 0.000 1.430 367 I HN 0.431 nan 8.210 nan 0.000 0.533 368 L N 5.901 127.017 121.223 -0.179 0.000 2.452 368 L HA 0.150 4.496 4.340 0.010 0.000 0.267 368 L C 1.124 177.963 176.870 -0.052 0.000 1.188 368 L CA 0.611 55.414 54.840 -0.060 0.000 0.821 368 L CB 0.841 42.872 42.059 -0.046 0.000 1.102 368 L HN 0.807 nan 8.230 nan 0.000 0.470 369 S N 1.987 117.713 115.700 0.043 0.000 2.738 369 S HA 0.340 4.816 4.470 0.010 0.000 0.284 369 S C 1.000 175.623 174.600 0.038 0.000 1.146 369 S CA -0.463 57.752 58.200 0.026 0.000 0.997 369 S CB 0.863 64.092 63.200 0.048 0.000 1.081 369 S HN 0.604 nan 8.310 nan 0.000 0.553 370 K N 0.188 120.602 120.400 0.023 0.000 2.057 370 K HA -0.115 4.211 4.320 0.010 0.000 0.207 370 K C 1.710 178.352 176.600 0.069 0.000 1.049 370 K CA 1.521 57.824 56.287 0.028 0.000 0.931 370 K CB -0.200 32.306 32.500 0.010 0.000 0.714 370 K HN 0.607 nan 8.250 nan 0.000 0.440 371 E N 0.702 120.943 120.200 0.070 0.000 2.072 371 E HA -0.153 4.203 4.350 0.010 0.000 0.190 371 E C 2.095 178.779 176.600 0.140 0.000 0.982 371 E CA 1.098 57.548 56.400 0.083 0.000 0.803 371 E CB -0.094 29.630 29.700 0.040 0.000 0.755 371 E HN 0.461 nan 8.360 nan 0.000 0.453 372 Q N 0.189 120.092 119.800 0.172 0.000 2.167 372 Q HA -0.081 4.265 4.340 0.010 0.000 0.202 372 Q C 2.139 178.438 176.000 0.498 0.000 0.970 372 Q CA 1.455 57.454 55.803 0.327 0.000 0.855 372 Q CB -0.207 28.764 28.738 0.389 0.000 0.911 372 Q HN 0.184 nan 8.270 nan 0.000 0.438 373 T N 1.088 115.857 114.554 0.358 0.000 2.652 373 T HA -0.219 4.137 4.350 0.010 0.000 0.267 373 T C 2.230 177.210 174.700 0.467 0.000 1.039 373 T CA 2.250 64.606 62.100 0.427 0.000 1.153 373 T CB -0.322 68.661 68.868 0.193 0.000 0.863 373 T HN 0.483 nan 8.240 nan 0.000 0.428 374 K N 0.455 121.037 120.400 0.304 0.000 2.097 374 K HA -0.107 4.219 4.320 0.010 0.000 0.206 374 K C 1.931 178.697 176.600 0.276 0.000 1.049 374 K CA 1.782 58.239 56.287 0.284 0.000 0.933 374 K CB -1.408 31.213 32.500 0.202 0.000 0.717 374 K HN 0.644 nan 8.250 nan 0.000 0.442 375 Y N -0.261 120.091 120.300 0.085 0.000 2.109 375 Y HA -0.172 4.384 4.550 0.009 0.000 0.285 375 Y C 2.250 178.056 175.900 -0.157 0.000 1.131 375 Y CA 1.930 59.926 58.100 -0.172 0.000 1.121 375 Y CB -0.160 38.027 38.460 -0.455 0.000 0.987 375 Y HN 0.336 nan 8.280 nan 0.000 0.495 376 Y N -1.307 119.169 120.300 0.293 0.000 2.497 376 Y HA -0.178 4.379 4.550 0.012 0.000 0.292 376 Y C 2.206 178.057 175.900 -0.082 0.000 1.137 376 Y CA 1.339 59.575 58.100 0.227 0.000 1.285 376 Y CB -0.636 38.091 38.460 0.444 0.000 0.991 376 Y HN 0.282 nan 8.280 nan 0.000 0.556 377 F N -0.044 119.800 119.950 -0.177 0.000 2.128 377 F HA -0.169 4.366 4.527 0.013 0.000 0.295 377 F C 1.794 177.393 175.800 -0.335 0.000 1.100 377 F CA 1.278 59.020 58.000 -0.430 0.000 1.260 377 F CB -0.221 38.674 39.000 -0.174 0.000 1.009 377 F HN -0.108 nan 8.300 nan 0.000 0.476 378 L N -0.412 120.664 121.223 -0.244 0.000 2.265 378 L HA -0.192 4.154 4.340 0.010 0.000 0.215 378 L C 2.269 178.822 176.870 -0.529 0.000 1.117 378 L CA 0.893 55.495 54.840 -0.396 0.000 0.782 378 L CB -0.581 41.284 42.059 -0.322 0.000 0.914 378 L HN 0.145 nan 8.230 nan 0.000 0.441 379 S N -0.439 115.009 115.700 -0.421 0.000 2.371 379 S HA 0.062 4.538 4.470 0.010 0.000 0.221 379 S C 1.391 175.921 174.600 -0.116 0.000 1.036 379 S CA 0.656 58.740 58.200 -0.193 0.000 0.965 379 S CB -0.162 63.072 63.200 0.056 0.000 0.845 379 S HN 0.550 nan 8.310 nan 0.000 0.475 380 G N 2.263 110.759 108.800 -0.507 0.000 2.371 380 G HA2 -0.276 3.690 3.960 0.010 0.000 0.299 380 G HA3 -0.276 3.690 3.960 0.010 0.000 0.299 380 G C -0.169 174.570 174.900 -0.269 0.000 1.014 380 G CA 0.221 44.725 45.100 -0.993 0.000 1.097 380 G HN 0.413 nan 8.290 nan 0.000 0.512 381 F N 0.858 120.750 119.950 -0.096 0.000 2.382 381 F HA 0.756 5.288 4.527 0.009 0.000 0.331 381 F C 0.555 176.362 175.800 0.012 0.000 1.121 381 F CA 0.551 58.474 58.000 -0.128 0.000 1.183 381 F CB 2.013 41.063 39.000 0.083 0.000 1.207 381 F HN 0.341 nan 8.300 nan 0.000 0.555 382 T N 2.759 116.459 114.554 -1.423 0.000 2.700 382 T HA 0.704 5.060 4.350 0.010 0.000 0.307 382 T C -2.012 172.005 174.700 -1.138 0.000 1.580 382 T CA -0.142 61.355 62.100 -1.006 0.000 0.992 382 T CB 0.722 69.403 68.868 -0.312 0.000 1.577 382 T HN 1.142 nan 8.240 nan 0.000 0.496 383 A N 0.646 123.191 122.820 -0.459 0.000 2.539 383 A HA 0.947 5.273 4.320 0.010 0.000 0.296 383 A C -0.225 177.316 177.584 -0.072 0.000 1.073 383 A CA -0.041 51.883 52.037 -0.189 0.000 0.700 383 A CB 1.287 20.324 19.000 0.062 0.000 1.296 383 A HN 1.307 nan 8.150 nan 0.000 0.405 396 T N 2.863 117.299 114.554 -0.196 0.000 2.807 396 T HA 0.657 5.013 4.350 0.010 0.000 0.279 396 T C -2.854 171.919 174.700 0.122 0.000 0.993 396 T CA -1.797 60.325 62.100 0.036 0.000 0.970 396 T CB 1.753 70.625 68.868 0.007 0.000 0.950 396 T HN 0.152 nan 8.240 nan 0.000 0.441 397 P HA 0.436 nan 4.420 nan 0.000 0.285 397 P C -1.067 176.180 177.300 -0.088 0.000 1.269 397 P CA -0.410 62.785 63.100 0.159 0.000 0.844 397 P CB 1.575 33.474 31.700 0.332 0.000 1.094 398 T N 0.693 115.028 114.554 -0.365 0.000 2.991 398 T HA 0.602 4.958 4.350 0.010 0.000 0.303 398 T C -1.631 172.809 174.700 -0.432 0.000 1.015 398 T CA -0.496 61.456 62.100 -0.245 0.000 1.007 398 T CB -0.064 68.724 68.868 -0.134 0.000 1.034 398 T HN 0.074 nan 8.240 nan 0.000 0.446 399 F N 3.016 122.964 119.950 -0.004 0.000 2.458 399 F HA 0.667 5.200 4.527 0.009 0.000 0.336 399 F C 0.819 176.603 175.800 -0.027 0.000 1.114 399 F CA -0.767 57.218 58.000 -0.024 0.000 0.987 399 F CB 2.308 41.293 39.000 -0.025 0.000 1.130 399 F HN 0.552 nan 8.300 nan 0.000 0.458 400 S N 2.599 118.337 115.700 0.064 0.000 2.524 400 S HA 0.229 4.705 4.470 0.010 0.000 0.227 400 S C -0.415 174.124 174.600 -0.100 0.000 1.304 400 S CA -0.522 57.692 58.200 0.023 0.000 1.185 400 S CB 0.402 63.612 63.200 0.017 0.000 1.104 400 S HN 0.668 nan 8.310 nan 0.000 0.475 401 S N 2.741 118.449 115.700 0.014 0.000 2.715 401 S HA -0.036 4.440 4.470 0.010 0.000 0.318 401 S C 1.186 175.583 174.600 -0.339 0.000 1.242 401 S CA 1.048 59.187 58.200 -0.101 0.000 1.044 401 S CB -0.946 62.395 63.200 0.235 0.000 0.760 401 S HN 1.382 nan 8.310 nan 0.000 0.501 402 C N 3.619 122.471 119.300 -0.746 0.000 4.265 402 C HA -0.244 4.222 4.460 0.010 0.000 0.287 402 C C 0.688 175.592 174.990 -0.144 0.000 1.451 402 C CA 0.544 58.957 59.018 -1.009 0.000 1.966 402 C CB -3.281 24.018 27.740 -0.736 0.000 1.302 402 C HN 1.173 nan 8.230 nan 0.000 0.794 403 F N -2.197 117.681 119.950 -0.120 0.000 3.093 403 F HA -0.096 4.437 4.527 0.010 0.000 0.287 403 F C 1.031 177.020 175.800 0.314 0.000 0.882 403 F CA 1.489 59.560 58.000 0.119 0.000 1.063 403 F CB -1.640 37.515 39.000 0.260 0.000 1.097 403 F HN 0.883 nan 8.300 nan 0.000 0.604 404 G N -1.528 107.497 108.800 0.375 0.000 4.713 404 G HA2 0.504 4.470 3.960 0.010 0.000 0.227 404 G HA3 0.504 4.470 3.960 0.010 0.000 0.227 404 G C 0.575 175.562 174.900 0.144 0.000 2.776 404 G CA -0.009 45.437 45.100 0.576 0.000 0.692 404 G HN 0.671 nan 8.290 nan 0.000 0.221 405 A N 0.486 123.316 122.820 0.016 0.000 1.948 405 A HA 0.203 4.529 4.320 0.010 0.000 0.220 405 A C 2.633 180.126 177.584 -0.150 0.000 1.177 405 A CA 2.625 54.646 52.037 -0.025 0.000 0.636 405 A CB -0.286 18.751 19.000 0.062 0.000 0.815 405 A HN 1.484 nan 8.150 nan 0.000 0.449 406 A N -1.935 120.643 122.820 -0.403 0.000 2.216 406 A HA 0.220 4.546 4.320 0.010 0.000 0.214 406 A C 1.413 178.559 177.584 -0.730 0.000 1.160 406 A CA 1.076 52.744 52.037 -0.614 0.000 0.725 406 A CB -0.561 17.974 19.000 -0.774 0.000 0.784 406 A HN 0.492 nan 8.150 nan 0.000 0.472 407 F N -1.552 118.397 119.950 -0.002 0.000 2.720 407 F HA 0.323 4.855 4.527 0.009 0.000 0.301 407 F C 0.126 175.813 175.800 -0.189 0.000 1.103 407 F CA -1.204 56.742 58.000 -0.089 0.000 1.291 407 F CB -0.148 38.826 39.000 -0.044 0.000 1.086 407 F HN -0.097 nan 8.300 nan 0.000 0.592 408 L N 1.969 123.140 121.223 -0.086 0.000 2.638 408 L HA 0.049 4.395 4.340 0.010 0.000 0.273 408 L C 1.511 178.456 176.870 0.125 0.000 1.147 408 L CA 0.468 55.250 54.840 -0.096 0.000 0.941 408 L CB -0.514 41.475 42.059 -0.117 0.000 1.251 408 L HN 0.225 nan 8.230 nan 0.000 0.479 409 T N 0.589 115.232 114.554 0.148 0.000 3.081 409 T HA 0.293 4.649 4.350 0.010 0.000 0.250 409 T C 0.696 175.508 174.700 0.185 0.000 1.100 409 T CA 0.064 62.195 62.100 0.051 0.000 1.038 409 T CB 0.101 68.925 68.868 -0.074 0.000 0.962 409 T HN 0.217 nan 8.240 nan 0.000 0.516 410 L N 1.219 122.637 121.223 0.324 0.000 2.279 410 L HA 0.540 4.886 4.340 0.010 0.000 0.262 410 L C -2.465 174.396 176.870 -0.015 0.000 1.019 410 L CA -3.248 51.683 54.840 0.151 0.000 0.823 410 L CB 1.929 43.923 42.059 -0.108 0.000 1.358 410 L HN -0.220 nan 8.230 nan 0.000 0.432 411 P HA 0.028 nan 4.420 nan 0.000 0.265 411 P C -2.292 174.655 177.300 -0.589 0.000 1.193 411 P CA -1.046 61.434 63.100 -1.034 0.000 0.765 411 P CB 0.246 31.566 31.700 -0.634 0.000 0.823 412 P HA -0.199 nan 4.420 nan 0.000 0.216 412 P C 1.403 178.743 177.300 0.067 0.000 1.150 412 P CA 2.075 65.068 63.100 -0.178 0.000 0.843 412 P CB -0.840 30.731 31.700 -0.214 0.000 0.787 413 T N -2.295 112.236 114.554 -0.039 0.000 2.897 413 T HA -0.141 4.215 4.350 0.010 0.000 0.271 413 T C 1.821 176.535 174.700 0.023 0.000 1.084 413 T CA 1.411 63.536 62.100 0.043 0.000 1.123 413 T CB -0.521 68.354 68.868 0.011 0.000 0.865 413 T HN 0.060 nan 8.240 nan 0.000 0.496 414 K N 0.393 120.749 120.400 -0.072 0.000 2.228 414 K HA 0.103 4.429 4.320 0.010 0.000 0.202 414 K C 1.594 178.100 176.600 -0.158 0.000 1.051 414 K CA 0.817 57.001 56.287 -0.171 0.000 0.960 414 K CB -0.508 31.790 32.500 -0.337 0.000 0.743 414 K HN 0.545 nan 8.250 nan 0.000 0.458 415 Y N -0.356 119.988 120.300 0.072 0.000 2.243 415 Y HA 0.097 4.653 4.550 0.009 0.000 0.293 415 Y C 2.222 178.313 175.900 0.319 0.000 1.124 415 Y CA 1.001 59.234 58.100 0.222 0.000 1.159 415 Y CB -0.473 38.167 38.460 0.299 0.000 1.008 415 Y HN 0.110 nan 8.280 nan 0.000 0.527 416 A N 0.172 123.303 122.820 0.519 0.000 1.933 416 A HA -0.224 4.102 4.320 0.010 0.000 0.218 416 A C 2.146 179.805 177.584 0.125 0.000 1.175 416 A CA 1.771 54.042 52.037 0.390 0.000 0.628 416 A CB -0.658 18.604 19.000 0.435 0.000 0.814 416 A HN 0.540 nan 8.150 nan 0.000 0.444 417 E N 0.082 120.337 120.200 0.092 0.000 2.001 417 E HA -0.162 4.194 4.350 0.010 0.000 0.195 417 E C 1.907 178.486 176.600 -0.034 0.000 1.002 417 E CA 1.919 58.328 56.400 0.015 0.000 0.819 417 E CB -0.257 29.437 29.700 -0.010 0.000 0.769 417 E HN 0.269 nan 8.360 nan 0.000 0.454 418 V N 1.645 121.534 119.914 -0.042 0.000 2.324 418 V HA -0.277 3.849 4.120 0.010 0.000 0.250 418 V C 2.591 178.608 176.094 -0.130 0.000 1.060 418 V CA 1.747 64.001 62.300 -0.077 0.000 1.042 418 V CB -0.754 31.041 31.823 -0.048 0.000 0.650 418 V HN 0.366 nan 8.190 nan 0.000 0.450 419 L N 0.336 121.511 121.223 -0.080 0.000 1.970 419 L HA -0.150 4.196 4.340 0.010 0.000 0.212 419 L C 2.399 179.116 176.870 -0.255 0.000 1.071 419 L CA 2.124 56.871 54.840 -0.153 0.000 0.751 419 L CB -0.679 41.248 42.059 -0.220 0.000 0.889 419 L HN 0.134 nan 8.230 nan 0.000 0.432 420 V N 0.366 120.178 119.914 -0.170 0.000 2.392 420 V HA -0.313 3.813 4.120 0.010 0.000 0.249 420 V C 2.725 178.709 176.094 -0.183 0.000 1.059 420 V CA 2.115 64.330 62.300 -0.142 0.000 1.051 420 V CB -1.019 30.768 31.823 -0.060 0.000 0.658 420 V HN 0.561 nan 8.190 nan 0.000 0.455 421 K N 0.246 120.534 120.400 -0.187 0.000 2.063 421 K HA -0.218 4.108 4.320 0.010 0.000 0.208 421 K C 2.313 178.733 176.600 -0.299 0.000 1.048 421 K CA 1.441 57.614 56.287 -0.190 0.000 0.928 421 K CB -0.137 32.270 32.500 -0.156 0.000 0.713 421 K HN 0.276 nan 8.250 nan 0.000 0.442 422 R N 0.095 120.275 120.500 -0.534 0.000 2.189 422 R HA -0.002 4.344 4.340 0.010 0.000 0.218 422 R C 2.190 177.995 176.300 -0.824 0.000 1.074 422 R CA 0.854 56.390 56.100 -0.939 0.000 0.991 422 R CB -0.293 28.824 30.300 -1.972 0.000 0.883 422 R HN 0.388 nan 8.270 nan 0.000 0.457 423 M N 0.040 119.322 119.600 -0.529 0.000 2.236 423 M HA -0.059 4.427 4.480 0.010 0.000 0.266 423 M C 1.588 177.853 176.300 -0.058 0.000 1.070 423 M CA 1.391 56.600 55.300 -0.151 0.000 1.137 423 M CB -0.050 32.500 32.600 -0.083 0.000 1.378 423 M HN 0.046 nan 8.290 nan 0.000 0.426 424 E N 0.388 120.528 120.200 -0.100 0.000 2.347 424 E HA -0.071 4.285 4.350 0.010 0.000 0.196 424 E C 1.866 178.447 176.600 -0.032 0.000 1.008 424 E CA 0.847 57.215 56.400 -0.054 0.000 0.852 424 E CB 0.006 29.670 29.700 -0.060 0.000 0.783 424 E HN 0.469 nan 8.360 nan 0.000 0.505 425 A N 1.333 124.126 122.820 -0.045 0.000 2.021 425 A HA -0.050 4.276 4.320 0.010 0.000 0.216 425 A C 2.117 179.735 177.584 0.057 0.000 1.163 425 A CA 1.108 53.143 52.037 -0.005 0.000 0.676 425 A CB 0.116 19.099 19.000 -0.028 0.000 0.818 425 A HN 0.222 nan 8.150 nan 0.000 0.453 426 S N -2.161 113.601 115.700 0.104 0.000 2.650 426 S HA 0.433 4.909 4.470 0.010 0.000 0.240 426 S C 1.014 175.675 174.600 0.102 0.000 1.007 426 S CA 0.767 59.053 58.200 0.142 0.000 0.984 426 S CB -0.240 63.118 63.200 0.263 0.000 0.910 426 S HN 1.835 nan 8.310 nan 0.000 0.509 427 G N 1.289 110.128 108.800 0.066 0.000 2.314 427 G HA2 -0.018 3.948 3.960 0.010 0.000 0.292 427 G HA3 -0.018 3.948 3.960 0.010 0.000 0.292 427 G C 0.241 175.170 174.900 0.049 0.000 1.059 427 G CA -0.082 45.043 45.100 0.042 0.000 0.982 427 G HN 1.278 nan 8.290 nan 0.000 0.505 428 A N -0.278 122.583 122.820 0.067 0.000 2.340 428 A HA 0.786 5.112 4.320 0.010 0.000 0.268 428 A C 0.497 178.064 177.584 -0.029 0.000 1.100 428 A CA 0.057 52.135 52.037 0.068 0.000 0.803 428 A CB 0.766 19.882 19.000 0.193 0.000 1.043 428 A HN 0.508 nan 8.150 nan 0.000 0.488 429 K N 0.607 120.953 120.400 -0.090 0.000 2.443 429 K HA 0.601 4.927 4.320 0.010 0.000 0.252 429 K C -0.639 175.653 176.600 -0.514 0.000 0.933 429 K CA -0.411 55.706 56.287 -0.284 0.000 0.792 429 K CB 2.356 34.691 32.500 -0.275 0.000 1.185 429 K HN 0.820 nan 8.250 nan 0.000 0.425 430 A N 2.602 125.051 122.820 -0.619 0.000 2.303 430 A HA 0.656 4.982 4.320 0.010 0.000 0.317 430 A C -1.385 175.654 177.584 -0.908 0.000 1.149 430 A CA -0.319 51.308 52.037 -0.684 0.000 0.822 430 A CB 0.250 18.938 19.000 -0.519 0.000 1.131 430 A HN 0.635 nan 8.150 nan 0.000 0.493 431 Y N 0.646 120.734 120.300 -0.354 0.000 2.386 431 Y HA 0.453 4.996 4.550 -0.011 0.000 0.334 431 Y C -0.457 175.325 175.900 -0.198 0.000 1.002 431 Y CA -0.786 57.168 58.100 -0.244 0.000 1.068 431 Y CB 2.028 40.359 38.460 -0.214 0.000 1.203 431 Y HN 0.561 nan 8.280 nan 0.000 0.443 432 L N 4.944 126.145 121.223 -0.038 0.000 2.270 432 L HA 0.606 4.952 4.340 0.010 0.000 0.286 432 L C -1.142 175.692 176.870 -0.060 0.000 1.059 432 L CA -0.433 54.390 54.840 -0.028 0.000 0.839 432 L CB 0.132 42.007 42.059 -0.307 0.000 1.221 432 L HN 0.439 nan 8.230 nan 0.000 0.431 433 V N 4.803 124.741 119.914 0.041 0.000 2.427 433 V HA 0.376 4.502 4.120 0.010 0.000 0.286 433 V C 0.010 176.138 176.094 0.057 0.000 1.034 433 V CA -0.710 61.599 62.300 0.015 0.000 0.893 433 V CB 1.597 33.429 31.823 0.014 0.000 0.982 433 V HN 0.798 nan 8.190 nan 0.000 0.452 434 N N 2.704 121.423 118.700 0.032 0.000 2.527 434 N HA 0.198 4.944 4.740 0.010 0.000 0.236 434 N C 0.763 176.288 175.510 0.026 0.000 0.999 434 N CA -0.164 52.931 53.050 0.076 0.000 0.935 434 N CB 1.248 39.797 38.487 0.103 0.000 1.132 434 N HN 0.745 nan 8.380 nan 0.000 0.511 435 T N -0.261 114.299 114.554 0.010 0.000 3.188 435 T HA 0.301 4.657 4.350 0.010 0.000 0.250 435 T C 1.088 175.661 174.700 -0.211 0.000 1.077 435 T CA -0.228 61.825 62.100 -0.079 0.000 0.967 435 T CB 0.110 68.944 68.868 -0.057 0.000 1.006 435 T HN 0.338 nan 8.240 nan 0.000 0.552 436 G N 0.321 109.039 108.800 -0.138 0.000 3.229 436 G HA2 0.495 4.461 3.960 0.010 0.000 0.165 436 G HA3 0.495 4.461 3.960 0.010 0.000 0.165 436 G C -0.323 174.302 174.900 -0.458 0.000 1.753 436 G CA -0.805 44.113 45.100 -0.304 0.000 1.054 436 G HN 0.444 nan 8.290 nan 0.000 0.544 437 W N -1.053 120.300 121.300 0.088 0.000 2.758 437 W HA 0.488 5.155 4.660 0.011 0.000 0.355 437 W C 0.028 176.604 176.519 0.094 0.000 1.223 437 W CA -0.542 56.845 57.345 0.070 0.000 1.182 437 W CB 1.056 30.550 29.460 0.056 0.000 1.464 437 W HN 0.442 nan 8.180 nan 0.000 0.630 438 N N -1.299 117.577 118.700 0.293 0.000 3.492 438 N HA 0.348 5.094 4.740 0.010 0.000 0.352 438 N C 0.984 176.468 175.510 -0.044 0.000 1.517 438 N CA -0.182 52.956 53.050 0.146 0.000 0.629 438 N CB 0.959 39.472 38.487 0.043 0.000 2.162 438 N HN 0.480 nan 8.380 nan 0.000 0.598 439 G N -0.936 107.589 108.800 -0.459 0.000 2.539 439 G HA2 -0.069 3.897 3.960 0.010 0.000 0.215 439 G HA3 -0.069 3.897 3.960 0.010 0.000 0.215 439 G C 0.945 175.607 174.900 -0.396 0.000 1.141 439 G CA 0.692 45.116 45.100 -1.127 0.000 0.806 439 G HN 0.463 nan 8.290 nan 0.000 0.533 440 T N 0.569 115.013 114.554 -0.185 0.000 2.897 440 T HA 0.161 4.517 4.350 0.010 0.000 0.271 440 T C 2.197 176.902 174.700 0.008 0.000 1.084 440 T CA 1.704 63.770 62.100 -0.058 0.000 1.123 440 T CB -0.208 68.650 68.868 -0.017 0.000 0.865 440 T HN 0.943 nan 8.240 nan 0.000 0.496 441 G N 1.712 110.544 108.800 0.054 0.000 2.358 441 G HA2 -0.294 3.672 3.960 0.010 0.000 0.224 441 G HA3 -0.294 3.672 3.960 0.010 0.000 0.224 441 G C 0.230 175.283 174.900 0.255 0.000 1.073 441 G CA 0.120 45.278 45.100 0.097 0.000 0.635 441 G HN 0.754 nan 8.290 nan 0.000 0.509 442 K N 1.291 121.820 120.400 0.216 0.000 2.270 442 K HA 0.630 4.956 4.320 0.010 0.000 0.276 442 K C 0.474 177.225 176.600 0.251 0.000 1.023 442 K CA -0.577 55.852 56.287 0.236 0.000 0.955 442 K CB 1.196 33.753 32.500 0.095 0.000 0.975 442 K HN 0.438 nan 8.250 nan 0.000 0.471 443 R N 2.677 123.208 120.500 0.051 0.000 2.679 443 R HA 0.079 4.425 4.340 0.010 0.000 0.268 443 R C -0.119 175.992 176.300 -0.314 0.000 1.044 443 R CA -0.295 55.436 56.100 -0.616 0.000 1.105 443 R CB 0.300 30.113 30.300 -0.812 0.000 0.989 443 R HN 0.685 nan 8.270 nan 0.000 0.447 444 I N 3.367 123.739 120.570 -0.329 0.000 2.845 444 I HA -0.133 4.043 4.170 0.010 0.000 0.296 444 I C 0.831 176.852 176.117 -0.160 0.000 1.216 444 I CA 0.441 61.638 61.300 -0.172 0.000 1.438 444 I CB 0.514 38.431 38.000 -0.138 0.000 1.342 444 I HN 0.756 nan 8.210 nan 0.000 0.577 445 S N 6.376 122.015 115.700 -0.102 0.000 2.560 445 S HA 0.118 4.594 4.470 0.010 0.000 0.284 445 S C 1.013 175.559 174.600 -0.088 0.000 1.327 445 S CA -0.527 57.621 58.200 -0.086 0.000 1.055 445 S CB 0.698 63.862 63.200 -0.060 0.000 0.868 445 S HN 0.518 nan 8.310 nan 0.000 0.506 446 I N 2.554 123.073 120.570 -0.085 0.000 2.493 446 I HA -0.104 4.072 4.170 0.010 0.000 0.254 446 I C 2.901 178.981 176.117 -0.063 0.000 1.160 446 I CA 1.496 62.749 61.300 -0.078 0.000 1.445 446 I CB -0.979 36.976 38.000 -0.074 0.000 1.086 446 I HN 0.892 nan 8.210 nan 0.000 0.433 447 K N 0.202 120.568 120.400 -0.057 0.000 2.148 447 K HA -0.166 4.160 4.320 0.010 0.000 0.204 447 K C 1.648 178.220 176.600 -0.048 0.000 1.050 447 K CA 1.689 57.947 56.287 -0.049 0.000 0.942 447 K CB -0.689 31.785 32.500 -0.043 0.000 0.724 447 K HN 0.321 nan 8.250 nan 0.000 0.446 448 D N -0.568 119.801 120.400 -0.051 0.000 2.110 448 D HA -0.107 4.539 4.640 0.010 0.000 0.202 448 D C 2.150 178.419 176.300 -0.052 0.000 0.975 448 D CA 1.997 55.967 54.000 -0.050 0.000 0.839 448 D CB -0.363 40.407 40.800 -0.050 0.000 0.996 448 D HN 0.432 nan 8.370 nan 0.000 0.464 449 T N 0.552 115.072 114.554 -0.056 0.000 2.708 449 T HA -0.191 4.165 4.350 0.010 0.000 0.266 449 T C 1.974 176.650 174.700 -0.040 0.000 1.037 449 T CA 1.356 63.425 62.100 -0.050 0.000 1.146 449 T CB 0.017 68.852 68.868 -0.055 0.000 0.865 449 T HN -0.000 nan 8.240 nan 0.000 0.435 450 R N -0.338 120.138 120.500 -0.041 0.000 2.120 450 R HA -0.025 4.321 4.340 0.010 0.000 0.234 450 R C 2.538 178.817 176.300 -0.036 0.000 1.123 450 R CA 1.481 57.561 56.100 -0.033 0.000 0.975 450 R CB -0.721 29.555 30.300 -0.041 0.000 0.866 450 R HN 0.521 nan 8.270 nan 0.000 0.446 451 G N 0.464 109.238 108.800 -0.044 0.000 2.421 451 G HA2 -0.154 3.812 3.960 0.010 0.000 0.217 451 G HA3 -0.154 3.812 3.960 0.010 0.000 0.217 451 G C 1.402 176.266 174.900 -0.061 0.000 1.143 451 G CA 0.309 45.380 45.100 -0.048 0.000 0.784 451 G HN 0.239 nan 8.290 nan 0.000 0.541 452 I N 0.781 121.312 120.570 -0.066 0.000 2.315 452 I HA -0.095 4.081 4.170 0.010 0.000 0.248 452 I C 2.423 178.472 176.117 -0.114 0.000 1.117 452 I CA 0.382 61.626 61.300 -0.094 0.000 1.404 452 I CB -0.076 37.871 38.000 -0.087 0.000 1.071 452 I HN 0.058 nan 8.210 nan 0.000 0.419 453 I N 0.785 121.315 120.570 -0.066 0.000 2.226 453 I HA -0.274 3.902 4.170 0.010 0.000 0.245 453 I C 2.135 178.219 176.117 -0.054 0.000 1.100 453 I CA 1.656 62.934 61.300 -0.037 0.000 1.374 453 I CB -1.256 36.785 38.000 0.068 0.000 1.057 453 I HN 0.245 nan 8.210 nan 0.000 0.413 454 D N 1.187 121.559 120.400 -0.047 0.000 2.123 454 D HA -0.135 4.511 4.640 0.010 0.000 0.196 454 D C 2.220 178.474 176.300 -0.078 0.000 0.992 454 D CA 1.579 55.550 54.000 -0.048 0.000 0.833 454 D CB -0.097 40.677 40.800 -0.043 0.000 0.954 454 D HN 0.310 nan 8.370 nan 0.000 0.455 455 A N 0.544 123.301 122.820 -0.105 0.000 2.070 455 A HA -0.117 4.209 4.320 0.010 0.000 0.220 455 A C 2.097 179.566 177.584 -0.192 0.000 1.159 455 A CA 0.702 52.661 52.037 -0.130 0.000 0.656 455 A CB -0.310 18.609 19.000 -0.136 0.000 0.800 455 A HN 0.132 nan 8.150 nan 0.000 0.453 456 I N -0.279 120.145 120.570 -0.243 0.000 2.277 456 I HA -0.125 4.051 4.170 0.010 0.000 0.243 456 I C 2.428 178.440 176.117 -0.175 0.000 1.094 456 I CA 0.910 62.001 61.300 -0.348 0.000 1.393 456 I CB -1.326 36.418 38.000 -0.425 0.000 1.078 456 I HN 0.298 nan 8.210 nan 0.000 0.417 457 L N 1.159 122.318 121.223 -0.106 0.000 1.988 457 L HA -0.204 4.142 4.340 0.010 0.000 0.207 457 L C 2.238 179.083 176.870 -0.042 0.000 1.071 457 L CA 1.762 56.572 54.840 -0.050 0.000 0.744 457 L CB -1.147 40.904 42.059 -0.012 0.000 0.893 457 L HN 0.306 nan 8.230 nan 0.000 0.433 458 D N 0.390 120.763 120.400 -0.046 0.000 2.384 458 D HA -0.127 4.519 4.640 0.010 0.000 0.222 458 D C 1.528 177.806 176.300 -0.036 0.000 0.976 458 D CA 1.060 55.038 54.000 -0.036 0.000 0.915 458 D CB -0.305 40.472 40.800 -0.037 0.000 0.896 458 D HN 0.468 nan 8.370 nan 0.000 0.523 459 G N 0.223 108.993 108.800 -0.050 0.000 2.189 459 G HA2 -0.396 3.570 3.960 0.010 0.000 0.267 459 G HA3 -0.396 3.570 3.960 0.010 0.000 0.267 459 G C 1.138 176.014 174.900 -0.040 0.000 0.975 459 G CA 1.245 46.322 45.100 -0.038 0.000 0.644 459 G HN 0.750 nan 8.290 nan 0.000 0.537 460 S N -0.500 115.169 115.700 -0.052 0.000 2.469 460 S HA 0.096 4.572 4.470 0.010 0.000 0.238 460 S C 2.077 176.645 174.600 -0.053 0.000 0.998 460 S CA 1.160 59.333 58.200 -0.046 0.000 0.957 460 S CB -0.093 63.078 63.200 -0.047 0.000 0.764 460 S HN 0.905 nan 8.310 nan 0.000 0.514 461 I N 1.221 121.742 120.570 -0.082 0.000 3.444 461 I HA -0.056 4.120 4.170 0.010 0.000 0.287 461 I C 0.833 176.935 176.117 -0.025 0.000 1.302 461 I CA 0.732 61.979 61.300 -0.088 0.000 1.368 461 I CB -0.116 37.761 38.000 -0.204 0.000 1.048 461 I HN 0.143 nan 8.210 nan 0.000 0.487 462 D N 0.307 120.703 120.400 -0.006 0.000 2.234 462 D HA -0.097 4.549 4.640 0.010 0.000 0.205 462 D C 2.029 178.337 176.300 0.013 0.000 0.962 462 D CA 1.765 55.779 54.000 0.023 0.000 0.855 462 D CB 0.156 40.970 40.800 0.024 0.000 0.951 462 D HN 0.451 nan 8.370 nan 0.000 0.500 463 T N -1.681 112.872 114.554 -0.001 0.000 3.037 463 T HA 0.363 4.719 4.350 0.010 0.000 0.251 463 T C 1.041 175.738 174.700 -0.005 0.000 1.079 463 T CA -0.147 61.952 62.100 -0.003 0.000 1.067 463 T CB 0.237 69.101 68.868 -0.007 0.000 0.948 463 T HN 0.054 nan 8.240 nan 0.000 0.496 464 A N 2.686 125.501 122.820 -0.010 0.000 2.511 464 A HA 0.376 4.702 4.320 0.010 0.000 0.242 464 A C 0.470 178.052 177.584 -0.003 0.000 1.069 464 A CA -0.560 51.470 52.037 -0.012 0.000 0.763 464 A CB -0.018 18.968 19.000 -0.022 0.000 1.001 464 A HN 0.458 nan 8.150 nan 0.000 0.498 465 N N 0.353 119.050 118.700 -0.005 0.000 2.354 465 N HA 0.309 5.055 4.740 0.010 0.000 0.246 465 N C 0.805 176.316 175.510 0.002 0.000 1.285 465 N CA 0.808 53.858 53.050 -0.001 0.000 0.925 465 N CB 0.536 39.020 38.487 -0.004 0.000 1.174 465 N HN 0.869 nan 8.380 nan 0.000 0.478 466 T N -4.319 110.238 114.554 0.006 0.000 2.735 466 T HA 0.810 5.166 4.350 0.010 0.000 0.262 466 T C 0.397 175.100 174.700 0.006 0.000 0.955 466 T CA 0.086 62.192 62.100 0.011 0.000 1.022 466 T CB 1.542 70.422 68.868 0.020 0.000 1.455 466 T HN 0.471 nan 8.240 nan 0.000 0.583 467 A N -0.887 121.940 122.820 0.012 0.000 1.480 467 A HA 0.584 4.910 4.320 0.010 0.000 0.207 467 A C 0.335 177.924 177.584 0.009 0.000 1.923 467 A CA 0.692 52.731 52.037 0.004 0.000 1.531 467 A CB -0.371 18.626 19.000 -0.006 0.000 1.476 467 A HN 1.737 nan 8.150 nan 0.000 0.317 468 T N -0.089 114.484 114.554 0.031 0.000 0.541 468 T HA -0.022 4.334 4.350 0.010 0.000 0.774 468 T C -0.915 173.811 174.700 0.044 0.000 0.992 468 T CA 0.559 62.687 62.100 0.048 0.000 4.077 468 T CB -0.804 68.076 68.868 0.020 0.000 2.303 468 T HN 0.914 nan 8.240 nan 0.000 0.398 469 I N 3.242 123.868 120.570 0.092 0.000 2.447 469 I HA 0.373 4.549 4.170 0.010 0.000 0.287 469 I C -2.272 173.909 176.117 0.107 0.000 1.023 469 I CA -2.545 58.818 61.300 0.106 0.000 1.083 469 I CB 2.481 40.617 38.000 0.227 0.000 1.245 469 I HN 0.368 nan 8.210 nan 0.000 0.434 470 P HA 0.045 nan 4.420 nan 0.000 0.270 470 P C -0.428 176.845 177.300 -0.045 0.000 1.221 470 P CA 0.611 63.608 63.100 -0.173 0.000 0.788 470 P CB 0.270 31.714 31.700 -0.427 0.000 0.904 471 Y N -2.459 117.815 120.300 -0.043 0.000 2.750 471 Y HA -0.389 4.167 4.550 0.010 0.000 0.477 471 Y C 1.786 177.446 175.900 -0.399 0.000 1.138 471 Y CA 1.298 59.256 58.100 -0.236 0.000 2.829 471 Y CB -2.436 35.854 38.460 -0.284 0.000 1.073 471 Y HN 0.246 nan 8.280 nan 0.000 0.590 472 F N 0.915 120.770 119.950 -0.157 0.000 2.407 472 F HA 0.068 4.601 4.527 0.010 0.000 0.299 472 F C 1.014 176.419 175.800 -0.659 0.000 1.097 472 F CA 1.411 59.040 58.000 -0.619 0.000 1.422 472 F CB -0.199 38.111 39.000 -1.149 0.000 1.067 472 F HN 0.192 nan 8.300 nan 0.000 0.539 473 N N 0.399 118.984 118.700 -0.191 0.000 2.708 473 N HA -0.231 4.515 4.740 0.010 0.000 0.255 473 N C -0.570 174.937 175.510 -0.004 0.000 1.046 473 N CA 0.652 53.643 53.050 -0.098 0.000 0.715 473 N CB -1.786 36.636 38.487 -0.109 0.000 0.895 473 N HN 0.254 nan 8.380 nan 0.000 0.545 474 F N -0.132 119.887 119.950 0.115 0.000 2.380 474 F HA 0.353 4.886 4.527 0.010 0.000 0.319 474 F C 1.293 177.114 175.800 0.035 0.000 1.113 474 F CA -0.514 57.525 58.000 0.064 0.000 1.056 474 F CB 1.298 40.329 39.000 0.052 0.000 1.289 474 F HN -0.183 nan 8.300 nan 0.000 0.515 475 T N 2.127 116.831 114.554 0.250 0.000 2.892 475 T HA 0.458 4.814 4.350 0.010 0.000 0.311 475 T C -0.766 173.978 174.700 0.074 0.000 1.033 475 T CA -0.616 61.558 62.100 0.123 0.000 0.991 475 T CB 0.871 69.793 68.868 0.090 0.000 0.981 475 T HN 0.408 nan 8.240 nan 0.000 0.457 476 V N 1.753 121.700 119.914 0.055 0.000 2.769 476 V HA 0.840 4.966 4.120 0.010 0.000 0.312 476 V C -2.740 173.360 176.094 0.010 0.000 1.058 476 V CA -3.221 59.091 62.300 0.019 0.000 0.952 476 V CB 1.768 33.595 31.823 0.008 0.000 1.019 476 V HN 0.490 nan 8.190 nan 0.000 0.445 477 P HA 0.200 nan 4.420 nan 0.000 0.287 477 P C 0.890 178.180 177.300 -0.017 0.000 1.294 477 P CA 0.091 63.184 63.100 -0.012 0.000 0.776 477 P CB 1.384 33.068 31.700 -0.028 0.000 0.889 478 T N -0.478 114.068 114.554 -0.013 0.000 2.881 478 T HA -0.041 4.315 4.350 0.010 0.000 0.270 478 T C 0.704 175.392 174.700 -0.020 0.000 1.068 478 T CA 1.374 63.465 62.100 -0.016 0.000 1.131 478 T CB -0.605 68.255 68.868 -0.013 0.000 0.871 478 T HN 0.575 nan 8.240 nan 0.000 0.479 479 E N 0.210 120.397 120.200 -0.022 0.000 2.292 479 E HA 0.765 5.121 4.350 0.010 0.000 0.272 479 E C -1.278 175.302 176.600 -0.033 0.000 0.881 479 E CA -0.964 55.421 56.400 -0.025 0.000 0.754 479 E CB 1.457 31.144 29.700 -0.021 0.000 1.201 479 E HN 0.463 nan 8.360 nan 0.000 0.425 480 L N 1.223 122.424 121.223 -0.037 0.000 2.476 480 L HA 0.711 5.057 4.340 0.010 0.000 0.269 480 L C 0.426 177.270 176.870 -0.043 0.000 0.965 480 L CA -1.337 53.475 54.840 -0.047 0.000 0.845 480 L CB 1.912 43.936 42.059 -0.058 0.000 1.259 480 L HN 0.828 nan 8.230 nan 0.000 0.403 481 K N 1.392 121.766 120.400 -0.043 0.000 2.447 481 K HA 0.473 4.799 4.320 0.010 0.000 0.281 481 K C 1.047 177.623 176.600 -0.041 0.000 1.031 481 K CA 0.461 56.726 56.287 -0.038 0.000 1.019 481 K CB 0.110 32.589 32.500 -0.036 0.000 0.918 481 K HN 1.112 nan 8.250 nan 0.000 0.476 482 G N -0.148 108.631 108.800 -0.036 0.000 2.132 482 G HA2 -0.105 3.861 3.960 0.010 0.000 0.234 482 G HA3 -0.105 3.861 3.960 0.010 0.000 0.234 482 G C -0.059 174.817 174.900 -0.039 0.000 0.989 482 G CA 0.127 45.205 45.100 -0.037 0.000 0.676 482 G HN 1.475 nan 8.290 nan 0.000 0.522 483 V N -0.256 119.635 119.914 -0.038 0.000 2.686 483 V HA 0.666 4.792 4.120 0.010 0.000 0.306 483 V C 0.331 176.406 176.094 -0.033 0.000 1.065 483 V CA -0.445 61.832 62.300 -0.039 0.000 0.894 483 V CB 1.640 33.436 31.823 -0.046 0.000 1.004 483 V HN 0.763 nan 8.190 nan 0.000 0.424 484 D N 1.434 121.815 120.400 -0.031 0.000 2.412 484 D HA 0.264 4.910 4.640 0.010 0.000 0.257 484 D C 1.252 177.537 176.300 -0.025 0.000 1.217 484 D CA 0.629 54.614 54.000 -0.026 0.000 0.897 484 D CB 0.860 41.646 40.800 -0.024 0.000 1.132 484 D HN 0.793 nan 8.370 nan 0.000 0.493 485 T N 1.191 115.731 114.554 -0.023 0.000 2.849 485 T HA -0.054 4.302 4.350 0.010 0.000 0.270 485 T C 2.816 177.504 174.700 -0.020 0.000 1.066 485 T CA 1.947 64.034 62.100 -0.022 0.000 1.130 485 T CB -0.137 68.719 68.868 -0.020 0.000 0.864 485 T HN 0.747 nan 8.240 nan 0.000 0.481 486 K N 1.302 121.692 120.400 -0.018 0.000 2.057 486 K HA 0.139 4.465 4.320 0.010 0.000 0.207 486 K C 2.085 178.676 176.600 -0.015 0.000 1.049 486 K CA 1.353 57.631 56.287 -0.015 0.000 0.931 486 K CB -1.070 31.422 32.500 -0.012 0.000 0.714 486 K HN 0.542 nan 8.250 nan 0.000 0.440 487 I N 0.494 121.054 120.570 -0.016 0.000 2.493 487 I HA -0.171 4.005 4.170 0.010 0.000 0.254 487 I C 1.759 177.870 176.117 -0.010 0.000 1.160 487 I CA 0.527 61.820 61.300 -0.012 0.000 1.445 487 I CB 0.056 38.046 38.000 -0.017 0.000 1.086 487 I HN 0.198 nan 8.210 nan 0.000 0.433 488 L N 0.225 121.437 121.223 -0.019 0.000 2.151 488 L HA -0.221 4.125 4.340 0.010 0.000 0.215 488 L C 0.968 177.827 176.870 -0.018 0.000 1.084 488 L CA 1.663 56.490 54.840 -0.022 0.000 0.764 488 L CB -1.433 40.610 42.059 -0.026 0.000 0.891 488 L HN 0.344 nan 8.230 nan 0.000 0.435 489 D N -0.652 119.733 120.400 -0.024 0.000 2.308 489 D HA 0.165 4.811 4.640 0.010 0.000 0.242 489 D C -1.629 174.647 176.300 -0.040 0.000 1.059 489 D CA -1.921 52.051 54.000 -0.048 0.000 0.830 489 D CB 2.571 43.325 40.800 -0.077 0.000 1.161 489 D HN -0.080 nan 8.370 nan 0.000 0.494 490 P HA -0.133 nan 4.420 nan 0.000 0.219 490 P C 1.029 178.350 177.300 0.033 0.000 1.146 490 P CA 0.825 63.975 63.100 0.083 0.000 0.808 490 P CB 0.608 32.477 31.700 0.282 0.000 0.779 491 R N 0.111 120.426 120.500 -0.308 0.000 2.066 491 R HA -0.080 4.266 4.340 0.010 0.000 0.232 491 R C 2.162 178.511 176.300 0.081 0.000 1.131 491 R CA 1.484 57.479 56.100 -0.176 0.000 0.955 491 R CB -1.167 28.930 30.300 -0.338 0.000 0.851 491 R HN 0.203 nan 8.270 nan 0.000 0.432 492 N N 0.218 118.921 118.700 0.005 0.000 2.247 492 N HA -0.174 4.572 4.740 0.010 0.000 0.189 492 N C 1.528 177.062 175.510 0.039 0.000 1.009 492 N CA 1.766 54.830 53.050 0.023 0.000 0.872 492 N CB -0.296 38.188 38.487 -0.005 0.000 0.980 492 N HN 0.165 nan 8.380 nan 0.000 0.436 493 T N -1.264 113.309 114.554 0.032 0.000 3.169 493 T HA 0.078 4.434 4.350 0.010 0.000 0.250 493 T C -0.594 174.009 174.700 -0.162 0.000 1.111 493 T CA -0.022 62.038 62.100 -0.066 0.000 1.010 493 T CB -0.214 68.583 68.868 -0.118 0.000 0.984 493 T HN 0.062 nan 8.240 nan 0.000 0.537 494 Y N -0.168 120.194 120.300 0.103 0.000 2.446 494 Y HA 0.663 5.218 4.550 0.009 0.000 0.338 494 Y C 1.276 177.233 175.900 0.095 0.000 1.055 494 Y CA -0.822 57.355 58.100 0.129 0.000 1.101 494 Y CB 1.384 39.965 38.460 0.202 0.000 1.221 494 Y HN 0.029 nan 8.280 nan 0.000 0.460 495 A N 2.106 125.083 122.820 0.261 0.000 1.841 495 A HA -0.009 4.317 4.320 0.010 0.000 0.216 495 A C 0.908 178.588 177.584 0.160 0.000 1.199 495 A CA 2.057 54.193 52.037 0.165 0.000 0.621 495 A CB -1.288 17.796 19.000 0.140 0.000 0.835 495 A HN 0.860 nan 8.150 nan 0.000 0.445 496 D N -2.140 118.367 120.400 0.178 0.000 2.256 496 D HA 0.635 5.281 4.640 0.010 0.000 0.246 496 D C 0.656 177.058 176.300 0.169 0.000 1.042 496 D CA 0.099 54.184 54.000 0.142 0.000 0.841 496 D CB 1.413 42.278 40.800 0.107 0.000 1.223 496 D HN 0.782 nan 8.370 nan 0.000 0.470 497 A N 0.401 123.311 122.820 0.151 0.000 2.125 497 A HA 0.245 4.571 4.320 0.010 0.000 0.219 497 A C 2.581 180.295 177.584 0.217 0.000 1.156 497 A CA 2.560 54.707 52.037 0.184 0.000 0.671 497 A CB -0.898 18.179 19.000 0.129 0.000 0.794 497 A HN 1.150 nan 8.150 nan 0.000 0.459 498 S N 0.220 116.006 115.700 0.144 0.000 2.355 498 S HA -0.196 4.280 4.470 0.010 0.000 0.222 498 S C 1.914 176.545 174.600 0.052 0.000 1.031 498 S CA 1.651 59.915 58.200 0.106 0.000 0.993 498 S CB -0.381 62.864 63.200 0.075 0.000 0.859 498 S HN 0.744 nan 8.310 nan 0.000 0.453 499 E N -0.664 119.556 120.200 0.034 0.000 2.058 499 E HA -0.231 4.125 4.350 0.010 0.000 0.194 499 E C 1.793 178.246 176.600 -0.246 0.000 0.997 499 E CA 1.503 57.869 56.400 -0.056 0.000 0.801 499 E CB -0.348 29.367 29.700 0.024 0.000 0.746 499 E HN 0.809 nan 8.360 nan 0.000 0.450 500 W N 1.634 122.629 121.300 -0.509 0.000 2.335 500 W HA -0.184 4.483 4.660 0.011 0.000 0.311 500 W C 1.867 178.238 176.519 -0.247 0.000 1.213 500 W CA 2.126 59.099 57.345 -0.620 0.000 1.274 500 W CB -0.120 29.110 29.460 -0.384 0.000 1.148 500 W HN 0.135 nan 8.180 nan 0.000 0.498 501 E N -0.278 119.867 120.200 -0.092 0.000 2.110 501 E HA -0.242 4.114 4.350 0.010 0.000 0.193 501 E C 2.112 178.424 176.600 -0.480 0.000 0.988 501 E CA 1.963 58.178 56.400 -0.308 0.000 0.804 501 E CB -0.482 29.281 29.700 0.105 0.000 0.745 501 E HN 0.174 nan 8.360 nan 0.000 0.458 502 V N 1.683 121.422 119.914 -0.291 0.000 2.233 502 V HA -0.316 3.810 4.120 0.010 0.000 0.247 502 V C 2.075 177.999 176.094 -0.283 0.000 1.050 502 V CA 2.052 64.210 62.300 -0.236 0.000 1.010 502 V CB -0.436 31.310 31.823 -0.128 0.000 0.637 502 V HN 0.225 nan 8.190 nan 0.000 0.444 503 K N 0.476 120.698 120.400 -0.295 0.000 2.057 503 K HA -0.088 4.238 4.320 0.010 0.000 0.207 503 K C 2.334 178.731 176.600 -0.339 0.000 1.049 503 K CA 1.428 57.593 56.287 -0.204 0.000 0.931 503 K CB -0.495 31.945 32.500 -0.100 0.000 0.714 503 K HN 0.454 nan 8.250 nan 0.000 0.440 504 A N 2.170 124.591 122.820 -0.665 0.000 1.883 504 A HA -0.258 4.068 4.320 0.010 0.000 0.217 504 A C 2.426 179.636 177.584 -0.624 0.000 1.186 504 A CA 2.732 54.338 52.037 -0.718 0.000 0.624 504 A CB -0.970 17.109 19.000 -1.536 0.000 0.822 504 A HN 0.362 nan 8.150 nan 0.000 0.444 505 K N -0.176 119.778 120.400 -0.745 0.000 2.147 505 K HA -0.201 4.125 4.320 0.010 0.000 0.205 505 K C 1.695 178.076 176.600 -0.365 0.000 1.049 505 K CA 2.155 58.069 56.287 -0.621 0.000 0.936 505 K CB -1.039 31.145 32.500 -0.527 0.000 0.722 505 K HN 0.697 nan 8.250 nan 0.000 0.446 506 D N -0.199 120.033 120.400 -0.281 0.000 2.085 506 D HA -0.113 4.533 4.640 0.010 0.000 0.199 506 D C 1.877 178.072 176.300 -0.176 0.000 0.981 506 D CA 1.196 55.093 54.000 -0.173 0.000 0.834 506 D CB -0.145 40.596 40.800 -0.098 0.000 0.992 506 D HN 0.180 nan 8.370 nan 0.000 0.457 507 L N 0.814 121.901 121.223 -0.226 0.000 2.012 507 L HA -0.034 4.312 4.340 0.010 0.000 0.210 507 L C 2.245 179.185 176.870 0.116 0.000 1.073 507 L CA 2.358 57.082 54.840 -0.193 0.000 0.748 507 L CB -1.256 40.702 42.059 -0.168 0.000 0.891 507 L HN 0.134 nan 8.230 nan 0.000 0.431 508 A N -0.889 121.874 122.820 -0.095 0.000 1.940 508 A HA -0.302 4.024 4.320 0.010 0.000 0.219 508 A C 2.337 179.848 177.584 -0.122 0.000 1.176 508 A CA 1.933 53.740 52.037 -0.382 0.000 0.631 508 A CB -0.772 17.694 19.000 -0.891 0.000 0.814 508 A HN 0.678 nan 8.150 nan 0.000 0.446 509 E N -0.344 119.781 120.200 -0.126 0.000 2.106 509 E HA -0.186 4.170 4.350 0.010 0.000 0.192 509 E C 2.155 178.745 176.600 -0.016 0.000 0.984 509 E CA 0.916 57.268 56.400 -0.080 0.000 0.806 509 E CB -0.091 29.552 29.700 -0.095 0.000 0.750 509 E HN 0.627 nan 8.360 nan 0.000 0.458 510 R N -0.708 119.801 120.500 0.016 0.000 2.115 510 R HA -0.084 4.262 4.340 0.010 0.000 0.230 510 R C 2.087 178.339 176.300 -0.081 0.000 1.111 510 R CA 1.219 57.327 56.100 0.013 0.000 0.976 510 R CB -0.217 30.122 30.300 0.066 0.000 0.870 510 R HN 0.210 nan 8.270 nan 0.000 0.445 511 F N 1.364 121.286 119.950 -0.046 0.000 2.146 511 F HA -0.160 4.374 4.527 0.012 0.000 0.298 511 F C 2.524 178.272 175.800 -0.087 0.000 1.096 511 F CA 1.410 59.360 58.000 -0.082 0.000 1.275 511 F CB -0.247 38.808 39.000 0.093 0.000 1.008 511 F HN -0.008 nan 8.300 nan 0.000 0.480 512 Q N 0.310 120.188 119.800 0.129 0.000 2.084 512 Q HA -0.203 4.143 4.340 0.010 0.000 0.202 512 Q C 2.558 178.583 176.000 0.041 0.000 0.978 512 Q CA 1.980 57.834 55.803 0.084 0.000 0.844 512 Q CB -0.533 28.211 28.738 0.010 0.000 0.898 512 Q HN 0.499 nan 8.270 nan 0.000 0.426 513 K N 1.897 122.277 120.400 -0.033 0.000 2.002 513 K HA -0.174 4.152 4.320 0.010 0.000 0.209 513 K C 1.496 178.022 176.600 -0.123 0.000 1.048 513 K CA 1.615 57.862 56.287 -0.066 0.000 0.930 513 K CB -1.288 31.171 32.500 -0.070 0.000 0.714 513 K HN 0.328 nan 8.250 nan 0.000 0.438 514 N N -0.742 117.798 118.700 -0.267 0.000 2.166 514 N HA -0.098 4.648 4.740 0.010 0.000 0.186 514 N C 1.533 176.947 175.510 -0.160 0.000 1.019 514 N CA 1.353 54.171 53.050 -0.386 0.000 0.856 514 N CB -0.146 37.704 38.487 -1.062 0.000 0.993 514 N HN 0.445 nan 8.380 nan 0.000 0.426 515 F N 1.916 121.726 119.950 -0.232 0.000 2.699 515 F HA 0.017 4.551 4.527 0.011 0.000 0.298 515 F C 2.438 178.295 175.800 0.095 0.000 1.154 515 F CA 1.003 58.945 58.000 -0.096 0.000 1.457 515 F CB -0.126 38.773 39.000 -0.168 0.000 1.106 515 F HN 0.089 nan 8.300 nan 0.000 0.585 516 K N 1.469 121.905 120.400 0.060 0.000 2.032 516 K HA -0.227 4.099 4.320 0.010 0.000 0.209 516 K C 1.887 178.442 176.600 -0.075 0.000 1.048 516 K CA 1.992 58.284 56.287 0.009 0.000 0.927 516 K CB -1.222 31.261 32.500 -0.028 0.000 0.712 516 K HN 0.623 nan 8.250 nan 0.000 0.441 517 K N -0.975 119.299 120.400 -0.211 0.000 2.360 517 K HA 0.007 4.333 4.320 0.010 0.000 0.201 517 K C 0.265 176.683 176.600 -0.304 0.000 1.046 517 K CA 0.370 56.428 56.287 -0.382 0.000 0.945 517 K CB -0.399 31.553 32.500 -0.915 0.000 0.750 517 K HN 0.327 nan 8.250 nan 0.000 0.464 518 F N 0.000 119.728 119.950 -0.370 0.000 2.286 518 F HA 0.000 4.534 4.527 0.012 0.000 0.279 518 F CA 0.000 57.777 58.000 -0.371 0.000 1.383 518 F CB 0.000 38.360 39.000 -1.067 0.000 1.145 518 F HN 0.000 nan 8.300 nan 0.000 0.574