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 2qqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGcGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEEG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVcPTP PYQSLAREQI NAVTSFLDAS LVYGSEPXLA DATA SEQUENCE SRLRNLSSPL GLMAVNQEAW DHGLAYLPFN NKKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPHWNGE KLYQEARKIL DATA SEQUENCE GAFIQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKVSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS TVDKLDLSPW ASREN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.076 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 W N 2.213 123.529 121.300 0.027 0.000 2.030 2 W HA 0.469 5.067 4.660 -0.103 0.000 0.360 2 W C 0.758 177.296 176.519 0.032 0.000 1.370 2 W CA -0.386 56.978 57.345 0.032 0.000 1.433 2 W CB 0.550 30.030 29.460 0.034 0.000 1.204 2 W HN 0.572 nan 8.180 nan 0.000 0.649 3 E N 1.112 121.513 120.200 0.334 0.000 2.768 3 E HA 0.172 4.461 4.350 -0.103 0.000 0.290 3 E C -1.093 175.595 176.600 0.147 0.000 1.100 3 E CA -0.118 56.395 56.400 0.188 0.000 0.768 3 E CB 1.586 31.372 29.700 0.143 0.000 1.501 3 E HN 0.111 nan 8.360 nan 0.000 0.384 4 V N 3.332 123.304 119.914 0.097 0.000 2.887 4 V HA 0.276 4.334 4.120 -0.103 0.000 0.370 4 V C 0.830 176.944 176.094 0.033 0.000 1.322 4 V CA 0.548 62.881 62.300 0.054 0.000 1.267 4 V CB 0.662 32.485 31.823 0.000 0.000 1.344 4 V HN 0.663 nan 8.190 nan 0.000 0.573 5 G N -0.773 108.055 108.800 0.045 0.000 2.518 5 G HA2 -0.126 3.772 3.960 -0.103 0.000 0.213 5 G HA3 -0.126 3.772 3.960 -0.103 0.000 0.213 5 G C 0.888 175.805 174.900 0.028 0.000 1.226 5 G CA 0.616 45.736 45.100 0.032 0.000 0.822 5 G HN 0.496 nan 8.290 nan 0.000 0.546 6 c N 1.767 120.390 118.600 0.038 0.000 1.791 6 c HA 0.406 4.914 4.570 -0.103 0.000 0.420 6 c C 1.126 175.220 174.090 0.007 0.000 1.537 6 c CA 0.917 57.261 56.329 0.025 0.000 1.508 6 c CB -1.670 40.866 42.510 0.044 0.000 2.765 6 c HN 0.953 nan 8.230 nan 0.000 0.582 7 G N 2.409 111.201 108.800 -0.013 0.000 2.384 7 G HA2 0.654 4.553 3.960 -0.103 0.000 0.300 7 G HA3 0.654 4.553 3.960 -0.103 0.000 0.300 7 G C -0.421 174.460 174.900 -0.031 0.000 1.582 7 G CA 0.239 45.326 45.100 -0.022 0.000 0.875 7 G HN 1.773 nan 8.290 nan 0.000 0.628 8 A N 0.372 123.168 122.820 -0.040 0.000 3.091 8 A HA 0.347 4.606 4.320 -0.103 0.000 0.187 8 A C -1.849 175.705 177.584 -0.050 0.000 1.645 8 A CA 0.989 53.001 52.037 -0.041 0.000 1.370 8 A CB -0.737 18.233 19.000 -0.049 0.000 1.098 8 A HN 0.574 nan 8.150 nan 0.000 0.374 9 P HA 0.138 nan 4.420 nan 0.000 0.274 9 P C -0.303 176.960 177.300 -0.062 0.000 1.370 9 P CA 1.559 64.606 63.100 -0.088 0.000 0.760 9 P CB -0.359 31.265 31.700 -0.127 0.000 1.308 10 V N -3.283 116.607 119.914 -0.040 0.000 2.540 10 V HA 0.641 4.699 4.120 -0.103 0.000 0.302 10 V C -2.714 173.375 176.094 -0.008 0.000 1.035 10 V CA -2.845 59.443 62.300 -0.020 0.000 0.873 10 V CB 2.045 33.863 31.823 -0.008 0.000 0.992 10 V HN -0.165 nan 8.190 nan 0.000 0.428 11 P HA 0.429 nan 4.420 nan 0.000 0.281 11 P C -0.920 176.392 177.300 0.021 0.000 1.286 11 P CA -0.114 62.992 63.100 0.010 0.000 0.772 11 P CB 1.823 33.532 31.700 0.016 0.000 0.862 12 L N 5.489 126.722 121.223 0.017 0.000 2.304 12 L HA 0.726 5.005 4.340 -0.103 0.000 0.268 12 L C -0.250 176.633 176.870 0.022 0.000 1.010 12 L CA -0.702 54.152 54.840 0.024 0.000 0.813 12 L CB 2.043 44.113 42.059 0.019 0.000 1.315 12 L HN 0.406 nan 8.230 nan 0.000 0.445 13 V N -1.554 118.375 119.914 0.026 0.000 3.285 13 V HA 0.488 4.546 4.120 -0.103 0.000 0.293 13 V C -0.842 175.267 176.094 0.025 0.000 1.563 13 V CA -1.363 60.951 62.300 0.023 0.000 1.058 13 V CB 1.129 32.966 31.823 0.024 0.000 1.142 13 V HN 0.770 nan 8.190 nan 0.000 0.470 14 K N -0.624 119.789 120.400 0.022 0.000 2.102 14 K HA 0.663 4.921 4.320 -0.103 0.000 0.244 14 K C -0.770 175.846 176.600 0.027 0.000 1.021 14 K CA -0.112 56.188 56.287 0.022 0.000 0.913 14 K CB 1.159 33.669 32.500 0.016 0.000 1.062 14 K HN 0.872 nan 8.250 nan 0.000 0.485 15 c N 1.273 119.890 118.600 0.028 0.000 2.399 15 c HA 0.214 4.723 4.570 -0.103 0.000 0.348 15 c C 1.050 175.155 174.090 0.025 0.000 1.183 15 c CA -0.482 55.867 56.329 0.033 0.000 2.023 15 c CB 1.119 43.652 42.510 0.038 0.000 2.361 15 c HN 0.983 nan 8.230 nan 0.000 0.521 16 D N -0.609 119.807 120.400 0.027 0.000 2.338 16 D HA 0.021 4.600 4.640 -0.103 0.000 0.208 16 D C 0.948 177.254 176.300 0.009 0.000 0.997 16 D CA 0.485 54.494 54.000 0.016 0.000 0.880 16 D CB 0.154 40.962 40.800 0.014 0.000 0.980 16 D HN 0.752 nan 8.370 nan 0.000 0.509 17 E N -1.019 119.190 120.200 0.016 0.000 3.426 17 E HA -0.309 3.979 4.350 -0.103 0.000 0.291 17 E C 0.037 176.630 176.600 -0.010 0.000 0.898 17 E CA 0.910 57.313 56.400 0.005 0.000 0.970 17 E CB -1.598 28.104 29.700 0.004 0.000 1.489 17 E HN 0.435 nan 8.360 nan 0.000 0.461 18 N N -0.706 117.984 118.700 -0.017 0.000 1.975 18 N HA -0.008 4.670 4.740 -0.103 0.000 0.220 18 N C -0.885 174.589 175.510 -0.060 0.000 1.413 18 N CA 0.252 53.280 53.050 -0.037 0.000 0.722 18 N CB 0.985 39.452 38.487 -0.033 0.000 1.151 18 N HN 0.040 nan 8.380 nan 0.000 0.557 19 S N 1.046 116.717 115.700 -0.048 0.000 2.548 19 S HA 0.299 4.708 4.470 -0.103 0.000 0.277 19 S C -1.714 172.796 174.600 -0.149 0.000 1.315 19 S CA -0.977 57.161 58.200 -0.102 0.000 1.050 19 S CB 0.860 64.035 63.200 -0.042 0.000 0.918 19 S HN 0.054 nan 8.310 nan 0.000 0.497 20 P HA 0.208 nan 4.420 nan 0.000 0.251 20 P C -1.019 175.934 177.300 -0.579 0.000 1.223 20 P CA 0.350 63.143 63.100 -0.511 0.000 0.796 20 P CB -0.027 31.207 31.700 -0.777 0.000 1.068 21 Y N -0.249 119.931 120.300 -0.199 0.000 2.409 21 Y HA 0.455 4.941 4.550 -0.107 0.000 0.339 21 Y C 1.146 176.694 175.900 -0.587 0.000 1.033 21 Y CA -1.535 56.325 58.100 -0.400 0.000 1.094 21 Y CB 1.415 39.730 38.460 -0.242 0.000 1.210 21 Y HN -0.393 nan 8.280 nan 0.000 0.456 22 R N 0.729 120.802 120.500 -0.713 0.000 2.784 22 R HA 0.166 4.444 4.340 -0.103 0.000 0.266 22 R C 0.236 176.408 176.300 -0.214 0.000 1.044 22 R CA -0.070 55.640 56.100 -0.650 0.000 1.151 22 R CB 0.234 30.222 30.300 -0.520 0.000 1.037 22 R HN 0.744 nan 8.270 nan 0.000 0.478 23 T N -1.389 113.111 114.554 -0.089 0.000 2.816 23 T HA 0.190 4.479 4.350 -0.103 0.000 0.282 23 T C 1.502 176.215 174.700 0.022 0.000 0.993 23 T CA -0.915 61.183 62.100 -0.003 0.000 0.994 23 T CB 0.678 69.571 68.868 0.042 0.000 1.025 23 T HN 0.294 nan 8.240 nan 0.000 0.529 24 I N 1.405 122.006 120.570 0.051 0.000 2.439 24 I HA -0.084 4.025 4.170 -0.103 0.000 0.251 24 I C 2.785 178.970 176.117 0.114 0.000 1.139 24 I CA 1.709 63.059 61.300 0.084 0.000 1.438 24 I CB -1.581 36.473 38.000 0.089 0.000 1.085 24 I HN 0.962 nan 8.210 nan 0.000 0.427 25 T N -2.250 112.368 114.554 0.107 0.000 3.088 25 T HA 0.195 4.483 4.350 -0.103 0.000 0.259 25 T C 1.637 176.441 174.700 0.174 0.000 1.122 25 T CA 0.825 63.001 62.100 0.126 0.000 1.095 25 T CB 0.248 69.176 68.868 0.099 0.000 0.930 25 T HN 0.454 nan 8.240 nan 0.000 0.508 26 G N 1.061 109.974 108.800 0.189 0.000 2.195 26 G HA2 -0.209 3.689 3.960 -0.103 0.000 0.246 26 G HA3 -0.209 3.689 3.960 -0.103 0.000 0.246 26 G C -0.161 174.911 174.900 0.288 0.000 0.984 26 G CA 0.043 45.327 45.100 0.306 0.000 0.633 26 G HN 0.592 nan 8.290 nan 0.000 0.525 27 D N -0.505 120.009 120.400 0.189 0.000 2.378 27 D HA 0.311 4.889 4.640 -0.103 0.000 0.238 27 D C 1.534 177.916 176.300 0.137 0.000 1.180 27 D CA 1.176 55.271 54.000 0.158 0.000 0.895 27 D CB 0.792 41.657 40.800 0.108 0.000 1.192 27 D HN 0.778 nan 8.370 nan 0.000 0.438 28 c N 0.770 119.445 118.600 0.125 0.000 4.400 28 c HA -0.167 4.342 4.570 -0.103 0.000 0.275 28 c C 1.967 176.121 174.090 0.108 0.000 1.391 28 c CA 0.070 56.462 56.329 0.105 0.000 1.816 28 c CB -2.681 39.883 42.510 0.091 0.000 1.404 28 c HN 0.759 nan 8.230 nan 0.000 0.754 29 N N 1.855 120.618 118.700 0.105 0.000 2.080 29 N HA -0.106 4.573 4.740 -0.103 0.000 0.189 29 N C 0.471 175.974 175.510 -0.011 0.000 1.036 29 N CA 1.353 54.395 53.050 -0.013 0.000 0.846 29 N CB -0.119 38.201 38.487 -0.278 0.000 1.015 29 N HN 0.795 nan 8.380 nan 0.000 0.423 30 N N 1.071 119.849 118.700 0.130 0.000 2.414 30 N HA 0.079 4.758 4.740 -0.103 0.000 0.256 30 N C 0.721 176.299 175.510 0.113 0.000 1.029 30 N CA -0.101 53.051 53.050 0.171 0.000 0.948 30 N CB 0.836 39.457 38.487 0.223 0.000 1.102 30 N HN 0.172 nan 8.380 nan 0.000 0.496 31 R N 2.483 123.038 120.500 0.091 0.000 2.075 31 R HA 0.023 4.301 4.340 -0.103 0.000 0.232 31 R C 1.662 177.995 176.300 0.055 0.000 1.126 31 R CA 1.212 57.347 56.100 0.059 0.000 0.963 31 R CB 0.166 30.492 30.300 0.043 0.000 0.858 31 R HN 0.548 nan 8.270 nan 0.000 0.435 32 R N -0.521 120.014 120.500 0.059 0.000 2.148 32 R HA 0.048 4.326 4.340 -0.103 0.000 0.223 32 R C 0.671 176.993 176.300 0.037 0.000 1.088 32 R CA 0.671 56.794 56.100 0.038 0.000 0.985 32 R CB 0.124 30.441 30.300 0.029 0.000 0.880 32 R HN -0.065 nan 8.270 nan 0.000 0.451 33 S N 0.371 116.106 115.700 0.059 0.000 2.216 33 S HA 0.287 4.696 4.470 -0.103 0.000 0.156 33 S C -2.170 172.482 174.600 0.087 0.000 1.665 33 S CA -1.375 56.860 58.200 0.058 0.000 1.262 33 S CB 1.163 64.396 63.200 0.056 0.000 1.207 33 S HN -0.121 nan 8.310 nan 0.000 0.427 34 P HA -0.096 nan 4.420 nan 0.000 0.219 34 P C 0.846 178.213 177.300 0.111 0.000 1.144 34 P CA 1.005 64.159 63.100 0.091 0.000 0.806 34 P CB 0.218 31.957 31.700 0.065 0.000 0.771 35 A N -2.089 120.791 122.820 0.100 0.000 2.348 35 A HA 0.145 4.403 4.320 -0.103 0.000 0.224 35 A C 0.648 178.308 177.584 0.127 0.000 1.227 35 A CA -0.197 51.903 52.037 0.106 0.000 0.885 35 A CB -0.648 18.394 19.000 0.070 0.000 0.933 35 A HN 0.062 nan 8.150 nan 0.000 0.506 36 L N 0.871 122.182 121.223 0.148 0.000 2.562 36 L HA 0.417 4.695 4.340 -0.103 0.000 0.271 36 L C 1.396 178.381 176.870 0.193 0.000 1.167 36 L CA 1.674 56.605 54.840 0.152 0.000 0.917 36 L CB -0.058 42.102 42.059 0.168 0.000 1.187 36 L HN 0.669 nan 8.230 nan 0.000 0.482 37 G N 2.813 111.634 108.800 0.036 0.000 2.195 37 G HA2 -0.209 3.689 3.960 -0.103 0.000 0.246 37 G HA3 -0.209 3.689 3.960 -0.103 0.000 0.246 37 G C 0.540 175.433 174.900 -0.011 0.000 0.984 37 G CA 0.177 45.154 45.100 -0.204 0.000 0.633 37 G HN 1.095 nan 8.290 nan 0.000 0.525 38 A N 0.336 123.237 122.820 0.135 0.000 2.448 38 A HA 0.788 5.047 4.320 -0.103 0.000 0.239 38 A C 1.120 178.760 177.584 0.094 0.000 1.080 38 A CA 1.175 53.306 52.037 0.156 0.000 0.779 38 A CB 0.253 19.335 19.000 0.137 0.000 1.026 38 A HN 2.112 nan 8.150 nan 0.000 0.499 39 A N 0.915 123.799 122.820 0.107 0.000 2.313 39 A HA 0.495 4.753 4.320 -0.103 0.000 0.261 39 A C 0.763 178.379 177.584 0.052 0.000 1.090 39 A CA 0.001 52.088 52.037 0.084 0.000 0.807 39 A CB -0.168 18.897 19.000 0.109 0.000 1.055 39 A HN 1.244 nan 8.150 nan 0.000 0.492 40 N N -0.369 118.349 118.700 0.030 0.000 2.758 40 N HA -0.132 4.546 4.740 -0.103 0.000 0.248 40 N C -0.266 175.237 175.510 -0.013 0.000 1.076 40 N CA 1.464 54.511 53.050 -0.005 0.000 0.696 40 N CB -0.781 37.701 38.487 -0.008 0.000 0.979 40 N HN 0.755 nan 8.380 nan 0.000 0.550 41 R N -0.688 119.809 120.500 -0.005 0.000 2.885 41 R HA 0.757 5.035 4.340 -0.103 0.000 0.260 41 R C -0.246 176.051 176.300 -0.004 0.000 1.107 41 R CA -0.466 55.633 56.100 -0.003 0.000 0.978 41 R CB 0.950 31.260 30.300 0.016 0.000 1.227 41 R HN 0.115 nan 8.270 nan 0.000 0.473 42 A N 1.178 124.002 122.820 0.008 0.000 2.425 42 A HA 0.328 4.586 4.320 -0.103 0.000 0.242 42 A C -0.060 177.535 177.584 0.017 0.000 1.077 42 A CA -0.226 51.821 52.037 0.017 0.000 0.781 42 A CB 0.071 19.094 19.000 0.039 0.000 1.020 42 A HN 0.486 nan 8.150 nan 0.000 0.494 43 L N 1.212 122.446 121.223 0.018 0.000 2.417 43 L HA 0.428 4.707 4.340 -0.103 0.000 0.268 43 L C 1.056 177.928 176.870 0.003 0.000 1.158 43 L CA -0.188 54.653 54.840 0.000 0.000 0.819 43 L CB 0.857 42.925 42.059 0.016 0.000 1.112 43 L HN 0.828 nan 8.230 nan 0.000 0.458 44 A N 3.916 126.718 122.820 -0.030 0.000 2.425 44 A HA 0.418 4.676 4.320 -0.103 0.000 0.242 44 A C -0.111 177.461 177.584 -0.020 0.000 1.077 44 A CA -0.330 51.715 52.037 0.013 0.000 0.781 44 A CB 0.245 19.276 19.000 0.052 0.000 1.020 44 A HN 0.617 nan 8.150 nan 0.000 0.494 45 R N 1.026 121.586 120.500 0.099 0.000 2.343 45 R HA 0.163 4.442 4.340 -0.103 0.000 0.320 45 R C -0.402 176.085 176.300 0.313 0.000 0.956 45 R CA -0.383 55.800 56.100 0.139 0.000 0.836 45 R CB 0.925 31.314 30.300 0.147 0.000 1.151 45 R HN 0.954 nan 8.270 nan 0.000 0.450 46 W N 2.259 123.638 121.300 0.133 0.000 2.737 46 W HA 0.250 4.847 4.660 -0.105 0.000 0.262 46 W C 0.334 176.860 176.519 0.011 0.000 1.282 46 W CA 0.179 57.583 57.345 0.098 0.000 1.386 46 W CB 0.148 29.640 29.460 0.053 0.000 1.099 46 W HN 0.267 nan 8.180 nan 0.000 0.621 47 L N -0.468 120.875 121.223 0.199 0.000 2.415 47 L HA 0.370 4.648 4.340 -0.103 0.000 0.256 47 L C -2.236 174.651 176.870 0.027 0.000 1.010 47 L CA -2.021 52.813 54.840 -0.011 0.000 0.826 47 L CB 2.150 44.000 42.059 -0.348 0.000 1.405 47 L HN -0.503 nan 8.230 nan 0.000 0.410 48 P HA 0.177 nan 4.420 nan 0.000 0.272 48 P C -0.770 176.531 177.300 0.002 0.000 1.223 48 P CA -0.273 62.839 63.100 0.020 0.000 0.784 48 P CB 0.646 32.352 31.700 0.009 0.000 0.923 49 A N 2.057 124.891 122.820 0.023 0.000 2.406 49 A HA 0.169 4.428 4.320 -0.103 0.000 0.243 49 A C 0.002 177.520 177.584 -0.110 0.000 1.082 49 A CA 0.069 52.070 52.037 -0.059 0.000 0.786 49 A CB -0.106 18.893 19.000 -0.001 0.000 1.029 49 A HN 0.584 nan 8.150 nan 0.000 0.495 50 E N 0.049 120.094 120.200 -0.259 0.000 2.279 50 E HA 0.427 4.715 4.350 -0.103 0.000 0.252 50 E C -1.857 174.558 176.600 -0.309 0.000 0.894 50 E CA 0.066 56.401 56.400 -0.108 0.000 0.785 50 E CB 1.306 31.049 29.700 0.070 0.000 1.237 50 E HN 0.639 nan 8.360 nan 0.000 0.418 51 Y N 0.532 120.750 120.300 -0.136 0.000 2.549 51 Y HA 0.150 4.638 4.550 -0.103 0.000 0.339 51 Y C 1.600 177.029 175.900 -0.785 0.000 1.053 51 Y CA -0.697 57.144 58.100 -0.432 0.000 1.105 51 Y CB 1.547 39.817 38.460 -0.317 0.000 1.258 51 Y HN 0.499 nan 8.280 nan 0.000 0.478 52 E N 0.739 120.381 120.200 -0.930 0.000 2.058 52 E HA -0.251 4.038 4.350 -0.103 0.000 0.194 52 E C 0.542 176.954 176.600 -0.313 0.000 0.997 52 E CA 1.946 57.832 56.400 -0.857 0.000 0.801 52 E CB 0.047 29.448 29.700 -0.498 0.000 0.746 52 E HN 0.829 nan 8.360 nan 0.000 0.450 53 D N -1.996 118.258 120.400 -0.242 0.000 2.388 53 D HA 0.109 4.688 4.640 -0.103 0.000 0.221 53 D C 1.111 177.342 176.300 -0.116 0.000 1.133 53 D CA 0.597 54.503 54.000 -0.156 0.000 0.831 53 D CB 0.424 41.111 40.800 -0.187 0.000 0.962 53 D HN 0.330 nan 8.370 nan 0.000 0.502 54 G N 0.329 109.084 108.800 -0.075 0.000 2.245 54 G HA2 -0.356 3.542 3.960 -0.103 0.000 0.264 54 G HA3 -0.356 3.542 3.960 -0.103 0.000 0.264 54 G C 0.810 175.722 174.900 0.020 0.000 0.985 54 G CA 0.834 45.933 45.100 -0.001 0.000 0.625 54 G HN 0.449 nan 8.290 nan 0.000 0.536 55 L N -2.020 119.134 121.223 -0.114 0.000 2.588 55 L HA 0.670 4.948 4.340 -0.103 0.000 0.194 55 L C 2.500 178.960 176.870 -0.683 0.000 1.070 55 L CA 1.191 55.887 54.840 -0.239 0.000 0.852 55 L CB -0.072 41.834 42.059 -0.255 0.000 1.199 55 L HN 0.403 nan 8.230 nan 0.000 0.486 56 A N -1.528 120.752 122.820 -0.900 0.000 2.167 56 A HA 0.317 4.575 4.320 -0.103 0.000 0.184 56 A C 0.085 176.991 177.584 -1.131 0.000 1.675 56 A CA -0.162 51.081 52.037 -1.324 0.000 1.215 56 A CB 0.319 18.814 19.000 -0.842 0.000 1.427 56 A HN 0.040 nan 8.150 nan 0.000 0.457 57 L N 2.069 122.840 121.223 -0.754 0.000 2.410 57 L HA 0.356 4.634 4.340 -0.103 0.000 0.273 57 L C -2.495 174.159 176.870 -0.360 0.000 1.152 57 L CA -1.895 52.514 54.840 -0.718 0.000 0.855 57 L CB 0.046 41.672 42.059 -0.721 0.000 1.129 57 L HN 0.054 nan 8.230 nan 0.000 0.463 58 P HA 0.136 nan 4.420 nan 0.000 0.274 58 P C -0.581 176.696 177.300 -0.038 0.000 1.237 58 P CA -0.304 62.739 63.100 -0.096 0.000 0.793 58 P CB 0.399 31.967 31.700 -0.221 0.000 0.977 59 F N 0.779 120.818 119.950 0.148 0.000 2.484 59 F HA 0.363 4.828 4.527 -0.103 0.000 0.360 59 F C 1.848 177.797 175.800 0.249 0.000 1.101 59 F CA 1.468 59.568 58.000 0.167 0.000 1.251 59 F CB 0.207 39.285 39.000 0.131 0.000 1.132 59 F HN 0.648 nan 8.300 nan 0.000 0.570 60 G N 2.800 111.875 108.800 0.458 0.000 2.175 60 G HA2 -0.292 3.606 3.960 -0.103 0.000 0.244 60 G HA3 -0.292 3.606 3.960 -0.103 0.000 0.244 60 G C 0.791 175.940 174.900 0.415 0.000 0.982 60 G CA 0.211 45.533 45.100 0.370 0.000 0.641 60 G HN 0.809 nan 8.290 nan 0.000 0.527 61 W N 1.193 122.589 121.300 0.160 0.000 2.481 61 W HA 0.226 4.824 4.660 -0.103 0.000 0.293 61 W C -0.053 176.497 176.519 0.053 0.000 1.201 61 W CA 1.694 59.073 57.345 0.056 0.000 1.328 61 W CB 0.159 29.493 29.460 -0.211 0.000 1.112 61 W HN 0.170 nan 8.180 nan 0.000 0.546 62 T N 2.837 117.574 114.554 0.305 0.000 2.929 62 T HA 0.121 4.410 4.350 -0.103 0.000 0.331 62 T C 0.581 175.358 174.700 0.129 0.000 1.120 62 T CA -0.253 61.954 62.100 0.177 0.000 0.973 62 T CB 1.311 70.300 68.868 0.203 0.000 1.036 62 T HN -0.089 nan 8.240 nan 0.000 0.502 63 Q N 1.785 121.625 119.800 0.067 0.000 2.458 63 Q HA -0.199 4.079 4.340 -0.103 0.000 0.215 63 Q C 2.345 178.384 176.000 0.066 0.000 0.989 63 Q CA 1.344 57.183 55.803 0.061 0.000 0.895 63 Q CB -0.189 28.559 28.738 0.017 0.000 0.934 63 Q HN 0.697 nan 8.270 nan 0.000 0.475 64 R N -0.653 119.888 120.500 0.068 0.000 2.105 64 R HA 0.131 4.409 4.340 -0.103 0.000 0.214 64 R C 0.223 176.570 176.300 0.078 0.000 1.091 64 R CA 0.090 56.226 56.100 0.060 0.000 1.007 64 R CB 0.000 30.327 30.300 0.044 0.000 0.912 64 R HN -0.113 nan 8.270 nan 0.000 0.450 65 K N 2.834 123.297 120.400 0.105 0.000 2.451 65 K HA 0.017 4.275 4.320 -0.103 0.000 0.280 65 K C 0.101 176.805 176.600 0.172 0.000 1.020 65 K CA 0.664 57.031 56.287 0.132 0.000 1.008 65 K CB 1.342 33.934 32.500 0.153 0.000 0.917 65 K HN 0.395 nan 8.250 nan 0.000 0.478 66 T N 0.208 114.847 114.554 0.142 0.000 2.893 66 T HA 0.393 4.681 4.350 -0.103 0.000 0.279 66 T C -0.035 174.732 174.700 0.112 0.000 0.991 66 T CA -0.942 61.228 62.100 0.117 0.000 0.950 66 T CB 1.537 70.424 68.868 0.032 0.000 1.223 66 T HN 0.561 nan 8.240 nan 0.000 0.585 67 R N 0.782 121.258 120.500 -0.039 0.000 2.388 67 R HA 0.300 4.578 4.340 -0.103 0.000 0.314 67 R C -0.465 175.763 176.300 -0.119 0.000 0.959 67 R CA -0.404 55.512 56.100 -0.308 0.000 0.851 67 R CB -0.004 29.888 30.300 -0.680 0.000 1.168 67 R HN 0.835 nan 8.270 nan 0.000 0.472 68 N N 2.963 121.609 118.700 -0.090 0.000 2.747 68 N HA -0.203 4.475 4.740 -0.103 0.000 0.249 68 N C 0.509 175.930 175.510 -0.149 0.000 1.107 68 N CA 1.588 54.605 53.050 -0.054 0.000 0.707 68 N CB -0.993 37.502 38.487 0.013 0.000 1.054 68 N HN 1.082 nan 8.380 nan 0.000 0.555 69 G N -2.115 106.561 108.800 -0.207 0.000 2.175 69 G HA2 -0.291 3.607 3.960 -0.103 0.000 0.244 69 G HA3 -0.291 3.607 3.960 -0.103 0.000 0.244 69 G C -0.067 174.456 174.900 -0.627 0.000 0.982 69 G CA 0.395 45.227 45.100 -0.447 0.000 0.641 69 G HN 0.400 nan 8.290 nan 0.000 0.527 70 F N -0.329 119.619 119.950 -0.004 0.000 2.603 70 F HA 0.765 5.231 4.527 -0.103 0.000 0.317 70 F C 0.756 176.557 175.800 0.003 0.000 1.066 70 F CA -1.305 56.696 58.000 0.001 0.000 0.941 70 F CB 1.267 40.270 39.000 0.004 0.000 1.291 70 F HN -0.076 nan 8.300 nan 0.000 0.472 71 R N 0.657 121.293 120.500 0.227 0.000 2.539 71 R HA 0.510 4.788 4.340 -0.103 0.000 0.275 71 R C -1.044 175.314 176.300 0.096 0.000 1.077 71 R CA -0.567 55.611 56.100 0.129 0.000 1.097 71 R CB 0.937 31.290 30.300 0.088 0.000 1.018 71 R HN 0.488 nan 8.270 nan 0.000 0.483 72 V N 1.389 121.349 119.914 0.077 0.000 2.407 72 V HA 0.443 4.501 4.120 -0.103 0.000 0.278 72 V C -1.796 174.268 176.094 -0.049 0.000 1.037 72 V CA -2.223 60.094 62.300 0.028 0.000 0.900 72 V CB 0.882 32.768 31.823 0.104 0.000 0.983 72 V HN 0.727 nan 8.190 nan 0.000 0.459 73 P HA 0.196 nan 4.420 nan 0.000 0.269 73 P C -0.114 177.101 177.300 -0.142 0.000 1.209 73 P CA -0.367 62.602 63.100 -0.218 0.000 0.776 73 P CB 0.895 32.349 31.700 -0.410 0.000 0.876 74 L N 1.828 122.993 121.223 -0.097 0.000 2.525 74 L HA -0.024 4.254 4.340 -0.103 0.000 0.278 74 L C 2.075 178.905 176.870 -0.067 0.000 1.218 74 L CA -0.176 54.617 54.840 -0.078 0.000 0.878 74 L CB 0.032 42.052 42.059 -0.065 0.000 1.127 74 L HN 0.498 nan 8.230 nan 0.000 0.492 75 A N 3.544 126.322 122.820 -0.071 0.000 1.917 75 A HA -0.239 4.019 4.320 -0.103 0.000 0.219 75 A C 2.299 179.890 177.584 0.011 0.000 1.182 75 A CA 1.940 53.962 52.037 -0.025 0.000 0.633 75 A CB -0.394 18.556 19.000 -0.083 0.000 0.819 75 A HN 0.868 nan 8.150 nan 0.000 0.448 76 R N 0.149 120.647 120.500 -0.003 0.000 2.115 76 R HA -0.095 4.184 4.340 -0.103 0.000 0.230 76 R C 1.970 178.299 176.300 0.048 0.000 1.111 76 R CA 1.915 58.046 56.100 0.052 0.000 0.976 76 R CB -0.505 29.861 30.300 0.110 0.000 0.870 76 R HN 0.701 nan 8.270 nan 0.000 0.445 77 E N -0.668 119.542 120.200 0.017 0.000 2.051 77 E HA -0.141 4.148 4.350 -0.103 0.000 0.192 77 E C 1.723 178.333 176.600 0.016 0.000 0.991 77 E CA 1.569 57.972 56.400 0.004 0.000 0.799 77 E CB 0.028 29.710 29.700 -0.029 0.000 0.748 77 E HN 0.182 nan 8.360 nan 0.000 0.449 78 V N 0.610 120.535 119.914 0.017 0.000 2.287 78 V HA -0.293 3.766 4.120 -0.103 0.000 0.248 78 V C 2.473 178.636 176.094 0.116 0.000 1.053 78 V CA 1.976 64.316 62.300 0.066 0.000 1.027 78 V CB -0.730 31.165 31.823 0.119 0.000 0.646 78 V HN 0.344 nan 8.190 nan 0.000 0.447 79 S N 0.326 116.103 115.700 0.129 0.000 2.359 79 S HA -0.239 4.169 4.470 -0.103 0.000 0.224 79 S C 1.899 176.565 174.600 0.111 0.000 1.035 79 S CA 2.086 60.378 58.200 0.154 0.000 1.018 79 S CB -0.443 62.840 63.200 0.140 0.000 0.876 79 S HN 0.672 nan 8.310 nan 0.000 0.448 80 N N 1.073 119.817 118.700 0.072 0.000 2.142 80 N HA 0.023 4.701 4.740 -0.103 0.000 0.186 80 N C 1.619 177.157 175.510 0.047 0.000 1.023 80 N CA 1.076 54.154 53.050 0.046 0.000 0.852 80 N CB -0.250 38.250 38.487 0.021 0.000 0.998 80 N HN 0.525 nan 8.380 nan 0.000 0.424 81 K N -0.535 119.893 120.400 0.045 0.000 2.361 81 K HA 0.202 4.460 4.320 -0.103 0.000 0.196 81 K C 1.027 177.659 176.600 0.054 0.000 1.039 81 K CA 0.478 56.789 56.287 0.039 0.000 1.001 81 K CB 0.627 33.139 32.500 0.020 0.000 0.795 81 K HN 0.113 nan 8.250 nan 0.000 0.495 82 I N -1.367 119.248 120.570 0.075 0.000 4.398 82 I HA -0.099 4.010 4.170 -0.103 0.000 0.310 82 I C 1.479 177.657 176.117 0.102 0.000 1.232 82 I CA 0.213 61.559 61.300 0.076 0.000 1.312 82 I CB 0.896 38.938 38.000 0.069 0.000 1.347 82 I HN -0.240 nan 8.210 nan 0.000 0.454 83 V N 0.802 120.798 119.914 0.136 0.000 2.591 83 V HA 0.130 4.189 4.120 -0.103 0.000 0.249 83 V C 1.470 177.701 176.094 0.228 0.000 1.053 83 V CA 1.021 63.431 62.300 0.183 0.000 1.068 83 V CB -1.290 30.681 31.823 0.248 0.000 0.689 83 V HN 0.369 nan 8.190 nan 0.000 0.462 84 G N -0.439 108.466 108.800 0.176 0.000 2.599 84 G HA2 0.477 4.375 3.960 -0.103 0.000 0.264 84 G HA3 0.477 4.375 3.960 -0.103 0.000 0.264 84 G C -0.893 174.152 174.900 0.242 0.000 1.200 84 G CA 0.105 45.292 45.100 0.145 0.000 0.896 84 G HN 0.569 nan 8.290 nan 0.000 0.536 85 Y N -2.400 117.935 120.300 0.059 0.000 2.687 85 Y HA 0.476 4.964 4.550 -0.103 0.000 0.338 85 Y C -0.355 175.575 175.900 0.049 0.000 1.189 85 Y CA -1.174 56.956 58.100 0.050 0.000 1.097 85 Y CB 0.695 39.186 38.460 0.052 0.000 1.342 85 Y HN 0.285 nan 8.280 nan 0.000 0.461 86 L N 0.224 121.517 121.223 0.117 0.000 2.500 86 L HA 0.231 4.509 4.340 -0.103 0.000 0.219 86 L C -0.027 176.913 176.870 0.116 0.000 1.057 86 L CA 0.333 55.189 54.840 0.026 0.000 0.854 86 L CB 0.332 42.414 42.059 0.039 0.000 1.078 86 L HN 0.651 nan 8.230 nan 0.000 0.480 87 D N 0.812 121.364 120.400 0.253 0.000 2.380 87 D HA 0.039 4.618 4.640 -0.103 0.000 0.230 87 D C 0.906 177.385 176.300 0.300 0.000 1.154 87 D CA 0.069 54.200 54.000 0.218 0.000 0.859 87 D CB 1.032 41.919 40.800 0.144 0.000 1.045 87 D HN -0.002 nan 8.370 nan 0.000 0.495 88 E N 2.320 122.671 120.200 0.252 0.000 2.358 88 E HA -0.079 4.209 4.350 -0.103 0.000 0.195 88 E C 0.389 177.080 176.600 0.151 0.000 1.010 88 E CA 0.235 56.790 56.400 0.258 0.000 0.856 88 E CB 0.133 29.952 29.700 0.198 0.000 0.795 88 E HN 0.647 nan 8.360 nan 0.000 0.504 89 E N 0.056 120.323 120.200 0.112 0.000 2.415 89 E HA 0.100 4.388 4.350 -0.103 0.000 0.262 89 E C 0.702 177.336 176.600 0.057 0.000 1.038 89 E CA 0.694 57.140 56.400 0.077 0.000 0.921 89 E CB 0.296 30.034 29.700 0.063 0.000 0.950 89 E HN 0.235 nan 8.360 nan 0.000 0.438 90 G N 2.583 111.412 108.800 0.047 0.000 2.168 90 G HA2 -0.300 3.598 3.960 -0.103 0.000 0.263 90 G HA3 -0.300 3.598 3.960 -0.103 0.000 0.263 90 G C 0.685 175.596 174.900 0.019 0.000 0.977 90 G CA 0.413 45.531 45.100 0.030 0.000 0.659 90 G HN 0.519 nan 8.290 nan 0.000 0.533 91 V N 0.669 120.600 119.914 0.029 0.000 3.608 91 V HA 0.391 4.449 4.120 -0.103 0.000 0.269 91 V C 1.445 177.566 176.094 0.046 0.000 1.245 91 V CA 0.578 62.885 62.300 0.011 0.000 1.138 91 V CB -0.116 31.709 31.823 0.003 0.000 0.841 91 V HN 0.401 nan 8.190 nan 0.000 0.451 92 L N 0.894 122.154 121.223 0.062 0.000 2.397 92 L HA 0.310 4.588 4.340 -0.103 0.000 0.271 92 L C 0.308 177.217 176.870 0.065 0.000 1.148 92 L CA -0.174 54.713 54.840 0.077 0.000 0.825 92 L CB 0.235 42.343 42.059 0.082 0.000 1.117 92 L HN 0.058 nan 8.230 nan 0.000 0.456 93 D N 2.317 122.765 120.400 0.079 0.000 2.346 93 D HA -0.031 4.547 4.640 -0.103 0.000 0.260 93 D C 0.774 177.098 176.300 0.040 0.000 1.252 93 D CA -0.019 54.015 54.000 0.056 0.000 0.895 93 D CB 1.204 42.048 40.800 0.074 0.000 1.097 93 D HN 0.435 nan 8.370 nan 0.000 0.489 94 Q N 2.409 122.222 119.800 0.023 0.000 2.437 94 Q HA -0.117 4.161 4.340 -0.103 0.000 0.210 94 Q C 0.475 176.478 176.000 0.005 0.000 0.972 94 Q CA 0.772 56.587 55.803 0.019 0.000 0.903 94 Q CB 0.047 28.793 28.738 0.014 0.000 0.967 94 Q HN 0.397 nan 8.270 nan 0.000 0.486 95 N N 0.261 118.949 118.700 -0.020 0.000 2.598 95 N HA 0.075 4.754 4.740 -0.103 0.000 0.295 95 N C -1.376 174.076 175.510 -0.097 0.000 1.729 95 N CA -0.074 52.948 53.050 -0.048 0.000 0.877 95 N CB 0.520 38.970 38.487 -0.062 0.000 1.405 95 N HN -0.167 nan 8.380 nan 0.000 0.491 96 R N 0.276 120.738 120.500 -0.063 0.000 2.508 96 R HA 0.283 4.561 4.340 -0.103 0.000 0.283 96 R C -0.540 175.812 176.300 0.086 0.000 1.120 96 R CA -0.466 55.578 56.100 -0.095 0.000 0.958 96 R CB 1.062 31.190 30.300 -0.286 0.000 1.215 96 R HN 0.340 nan 8.270 nan 0.000 0.427 97 S N 1.910 117.699 115.700 0.149 0.000 2.624 97 S HA 0.238 4.646 4.470 -0.103 0.000 0.263 97 S C 1.395 176.145 174.600 0.249 0.000 1.287 97 S CA -0.782 57.523 58.200 0.176 0.000 0.990 97 S CB 0.807 64.090 63.200 0.138 0.000 0.950 97 S HN 0.658 nan 8.310 nan 0.000 0.561 98 L N 0.202 121.541 121.223 0.195 0.000 2.265 98 L HA -0.055 4.223 4.340 -0.103 0.000 0.215 98 L C 2.171 179.157 176.870 0.194 0.000 1.117 98 L CA 1.089 56.041 54.840 0.186 0.000 0.782 98 L CB -0.570 41.570 42.059 0.135 0.000 0.914 98 L HN 0.813 nan 8.230 nan 0.000 0.441 99 L N -0.964 120.367 121.223 0.181 0.000 2.201 99 L HA -0.210 4.068 4.340 -0.103 0.000 0.212 99 L C 2.116 179.216 176.870 0.383 0.000 1.105 99 L CA 1.472 56.393 54.840 0.134 0.000 0.775 99 L CB -0.669 41.319 42.059 -0.117 0.000 0.913 99 L HN 0.173 nan 8.230 nan 0.000 0.440 100 F N -0.278 119.888 119.950 0.359 0.000 2.102 100 F HA -0.246 4.218 4.527 -0.106 0.000 0.298 100 F C 2.414 178.408 175.800 0.324 0.000 1.105 100 F CA 2.200 60.452 58.000 0.419 0.000 1.239 100 F CB -0.410 38.780 39.000 0.317 0.000 0.991 100 F HN 0.220 nan 8.300 nan 0.000 0.474 101 M N 0.356 120.056 119.600 0.167 0.000 2.086 101 M HA -0.221 4.197 4.480 -0.103 0.000 0.261 101 M C 2.197 178.463 176.300 -0.058 0.000 1.067 101 M CA 1.986 57.283 55.300 -0.005 0.000 1.116 101 M CB -1.043 31.617 32.600 0.101 0.000 1.348 101 M HN 0.347 nan 8.290 nan 0.000 0.407 102 Q N 0.085 119.901 119.800 0.026 0.000 2.096 102 Q HA -0.220 4.058 4.340 -0.103 0.000 0.204 102 Q C 1.941 177.907 176.000 -0.056 0.000 0.982 102 Q CA 2.453 58.246 55.803 -0.017 0.000 0.850 102 Q CB -0.959 27.802 28.738 0.039 0.000 0.901 102 Q HN 0.724 nan 8.270 nan 0.000 0.422 103 W N 0.074 121.258 121.300 -0.193 0.000 2.355 103 W HA -0.138 4.460 4.660 -0.102 0.000 0.309 103 W C 1.725 177.956 176.519 -0.482 0.000 1.206 103 W CA 1.490 58.662 57.345 -0.289 0.000 1.284 103 W CB -0.554 28.765 29.460 -0.236 0.000 1.145 103 W HN 0.334 nan 8.180 nan 0.000 0.502 104 G N 0.504 108.991 108.800 -0.521 0.000 2.513 104 G HA2 -0.426 3.472 3.960 -0.103 0.000 0.219 104 G HA3 -0.426 3.472 3.960 -0.103 0.000 0.219 104 G C 1.406 175.891 174.900 -0.692 0.000 1.160 104 G CA 1.405 46.184 45.100 -0.536 0.000 0.767 104 G HN 0.460 nan 8.290 nan 0.000 0.571 105 Q N -0.245 119.198 119.800 -0.595 0.000 2.170 105 Q HA -0.038 4.240 4.340 -0.103 0.000 0.203 105 Q C 2.567 178.118 176.000 -0.748 0.000 0.976 105 Q CA 0.979 56.377 55.803 -0.676 0.000 0.858 105 Q CB -0.184 28.244 28.738 -0.517 0.000 0.907 105 Q HN 0.603 nan 8.270 nan 0.000 0.433 106 I N -0.320 119.857 120.570 -0.655 0.000 2.202 106 I HA -0.246 3.862 4.170 -0.103 0.000 0.242 106 I C 2.176 177.956 176.117 -0.563 0.000 1.091 106 I CA 0.726 61.639 61.300 -0.645 0.000 1.368 106 I CB -0.175 37.383 38.000 -0.737 0.000 1.058 106 I HN 0.110 nan 8.210 nan 0.000 0.410 107 V N 0.804 120.333 119.914 -0.641 0.000 2.287 107 V HA -0.341 3.717 4.120 -0.103 0.000 0.248 107 V C 2.354 178.498 176.094 0.083 0.000 1.053 107 V CA 2.225 64.395 62.300 -0.216 0.000 1.027 107 V CB -0.713 31.128 31.823 0.030 0.000 0.646 107 V HN 0.541 nan 8.190 nan 0.000 0.447 108 D N -0.329 120.007 120.400 -0.105 0.000 2.103 108 D HA -0.261 4.317 4.640 -0.103 0.000 0.190 108 D C 1.952 178.326 176.300 0.124 0.000 0.997 108 D CA 2.106 56.063 54.000 -0.072 0.000 0.833 108 D CB -0.245 40.186 40.800 -0.615 0.000 0.961 108 D HN 0.680 nan 8.370 nan 0.000 0.447 109 H N -0.475 118.512 119.070 -0.138 0.000 2.491 109 H HA -0.085 4.409 4.556 -0.103 0.000 0.290 109 H C 1.716 177.038 175.328 -0.010 0.000 1.050 109 H CA 0.584 56.581 56.048 -0.086 0.000 1.309 109 H CB 0.315 30.002 29.762 -0.124 0.000 1.392 109 H HN 0.236 nan 8.280 nan 0.000 0.554 110 D N 0.787 121.260 120.400 0.123 0.000 2.183 110 D HA -0.082 4.496 4.640 -0.103 0.000 0.203 110 D C 2.023 178.431 176.300 0.180 0.000 0.969 110 D CA 0.580 54.658 54.000 0.131 0.000 0.842 110 D CB 0.320 41.184 40.800 0.106 0.000 0.957 110 D HN 0.368 nan 8.370 nan 0.000 0.484 111 L N 0.113 121.465 121.223 0.215 0.000 2.202 111 L HA 0.105 4.383 4.340 -0.103 0.000 0.205 111 L C 0.516 177.492 176.870 0.177 0.000 1.083 111 L CA 0.542 55.506 54.840 0.207 0.000 0.790 111 L CB 0.027 42.251 42.059 0.275 0.000 0.942 111 L HN 0.010 nan 8.230 nan 0.000 0.452 112 D N -1.655 118.864 120.400 0.197 0.000 2.661 112 D HA 0.377 4.956 4.640 -0.103 0.000 0.228 112 D C -1.426 175.005 176.300 0.217 0.000 1.210 112 D CA -0.398 53.703 54.000 0.169 0.000 0.826 112 D CB 3.056 43.944 40.800 0.145 0.000 1.542 112 D HN -0.217 nan 8.370 nan 0.000 0.447 113 F N 0.656 120.595 119.950 -0.019 0.000 2.749 113 F HA 0.509 4.975 4.527 -0.102 0.000 0.339 113 F C -1.825 173.954 175.800 -0.036 0.000 1.211 113 F CA -0.890 57.077 58.000 -0.056 0.000 1.099 113 F CB 1.594 40.560 39.000 -0.057 0.000 1.359 113 F HN 0.604 nan 8.300 nan 0.000 0.549 114 A N 8.114 130.741 122.820 -0.322 0.000 2.511 114 A HA 0.684 4.942 4.320 -0.103 0.000 0.340 114 A C -2.644 174.574 177.584 -0.610 0.000 1.396 114 A CA -1.431 50.396 52.037 -0.350 0.000 0.887 114 A CB -0.365 18.628 19.000 -0.011 0.000 1.145 114 A HN 0.397 nan 8.150 nan 0.000 0.497 115 P HA 0.141 nan 4.420 nan 0.000 0.270 115 P C -0.196 176.902 177.300 -0.336 0.000 1.223 115 P CA 0.022 62.652 63.100 -0.783 0.000 0.785 115 P CB 0.762 32.000 31.700 -0.771 0.000 0.923 116 E N -0.128 119.940 120.200 -0.221 0.000 2.374 116 E HA 0.183 4.471 4.350 -0.103 0.000 0.260 116 E C 0.189 176.715 176.600 -0.122 0.000 1.101 116 E CA -0.380 55.947 56.400 -0.122 0.000 0.907 116 E CB 0.262 29.903 29.700 -0.099 0.000 1.014 116 E HN 0.478 nan 8.360 nan 0.000 0.427 117 T N -0.469 114.059 114.554 -0.043 0.000 2.919 117 T HA 0.098 4.386 4.350 -0.103 0.000 0.302 117 T C 0.442 175.084 174.700 -0.096 0.000 1.031 117 T CA -0.505 61.568 62.100 -0.044 0.000 1.127 117 T CB 1.594 70.504 68.868 0.070 0.000 0.952 117 T HN 0.377 nan 8.240 nan 0.000 0.540 118 E N 0.646 120.778 120.200 -0.114 0.000 3.522 118 E HA 0.312 4.601 4.350 -0.103 0.000 0.375 118 E C 0.283 176.832 176.600 -0.086 0.000 0.507 118 E CA -0.514 55.808 56.400 -0.131 0.000 1.936 118 E CB 0.025 29.640 29.700 -0.142 0.000 2.246 118 E HN 0.650 nan 8.360 nan 0.000 0.492 119 L N -0.045 121.129 121.223 -0.082 0.000 3.660 119 L HA -0.223 4.055 4.340 -0.103 0.000 0.440 119 L C 0.177 177.018 176.870 -0.049 0.000 1.262 119 L CA 0.782 55.591 54.840 -0.051 0.000 0.837 119 L CB -1.529 40.520 42.059 -0.018 0.000 1.689 119 L HN 0.515 nan 8.230 nan 0.000 0.890 120 G N -0.791 107.960 108.800 -0.081 0.000 4.677 120 G HA2 0.432 4.330 3.960 -0.103 0.000 0.225 120 G HA3 0.432 4.330 3.960 -0.103 0.000 0.225 120 G C -0.525 174.309 174.900 -0.110 0.000 0.876 120 G CA 0.407 45.453 45.100 -0.091 0.000 0.652 120 G HN 0.268 nan 8.290 nan 0.000 0.481 121 S N 0.849 116.496 115.700 -0.089 0.000 2.473 121 S HA 0.538 4.946 4.470 -0.103 0.000 0.307 121 S C 0.473 175.025 174.600 -0.080 0.000 1.094 121 S CA -0.239 57.906 58.200 -0.092 0.000 1.070 121 S CB 0.910 64.060 63.200 -0.083 0.000 1.019 121 S HN 0.764 nan 8.310 nan 0.000 0.480 122 N N 2.101 120.748 118.700 -0.089 0.000 2.699 122 N HA -0.187 4.491 4.740 -0.103 0.000 0.257 122 N C -1.042 174.416 175.510 -0.086 0.000 1.077 122 N CA 0.682 53.678 53.050 -0.091 0.000 0.702 122 N CB -0.512 37.930 38.487 -0.075 0.000 0.886 122 N HN 0.784 nan 8.380 nan 0.000 0.549 123 E N -0.482 119.669 120.200 -0.083 0.000 2.288 123 E HA 0.364 4.653 4.350 -0.103 0.000 0.268 123 E C -0.187 176.424 176.600 0.019 0.000 0.885 123 E CA -0.509 55.872 56.400 -0.032 0.000 0.767 123 E CB 1.003 30.691 29.700 -0.021 0.000 1.220 123 E HN 0.386 nan 8.360 nan 0.000 0.427 124 H N 1.223 120.309 119.070 0.026 0.000 2.648 124 H HA 0.122 4.616 4.556 -0.103 0.000 0.265 124 H C 1.487 176.867 175.328 0.087 0.000 0.961 124 H CA 0.575 56.654 56.048 0.053 0.000 1.185 124 H CB 0.871 30.667 29.762 0.056 0.000 1.449 124 H HN 0.469 nan 8.280 nan 0.000 0.523 125 S N 0.714 116.538 115.700 0.208 0.000 2.368 125 S HA -0.148 4.260 4.470 -0.103 0.000 0.224 125 S C 1.979 176.722 174.600 0.238 0.000 1.029 125 S CA 1.102 59.421 58.200 0.197 0.000 0.988 125 S CB -0.034 63.269 63.200 0.172 0.000 0.838 125 S HN 0.330 nan 8.310 nan 0.000 0.462 126 K N -0.414 120.088 120.400 0.170 0.000 2.286 126 K HA -0.081 4.178 4.320 -0.103 0.000 0.203 126 K C 1.339 178.060 176.600 0.202 0.000 1.045 126 K CA 1.578 57.943 56.287 0.131 0.000 0.935 126 K CB -0.150 32.335 32.500 -0.026 0.000 0.737 126 K HN 0.397 nan 8.250 nan 0.000 0.460 127 T N -1.045 113.635 114.554 0.210 0.000 2.964 127 T HA -0.019 4.269 4.350 -0.103 0.000 0.249 127 T C 1.363 176.151 174.700 0.147 0.000 1.000 127 T CA -0.078 62.126 62.100 0.174 0.000 0.992 127 T CB 0.401 69.405 68.868 0.228 0.000 1.087 127 T HN 0.214 nan 8.240 nan 0.000 0.489 128 Q N -0.081 119.830 119.800 0.185 0.000 2.364 128 Q HA -0.084 4.195 4.340 -0.103 0.000 0.207 128 Q C 2.160 178.275 176.000 0.190 0.000 0.970 128 Q CA 0.940 56.873 55.803 0.217 0.000 0.888 128 Q CB -0.193 28.636 28.738 0.153 0.000 0.951 128 Q HN 0.498 nan 8.270 nan 0.000 0.469 129 c N -0.526 118.182 118.600 0.180 0.000 2.525 129 c HA 0.118 4.627 4.570 -0.103 0.000 0.291 129 c C 2.275 176.406 174.090 0.068 0.000 1.351 129 c CA 0.270 56.674 56.329 0.125 0.000 1.771 129 c CB -0.171 42.448 42.510 0.181 0.000 2.177 129 c HN 0.571 nan 8.230 nan 0.000 0.510 130 E N -0.054 120.220 120.200 0.123 0.000 2.140 130 E HA -0.073 4.215 4.350 -0.103 0.000 0.191 130 E C 1.953 178.513 176.600 -0.066 0.000 0.973 130 E CA 0.568 57.009 56.400 0.068 0.000 0.829 130 E CB 0.111 29.941 29.700 0.217 0.000 0.781 130 E HN 0.539 nan 8.360 nan 0.000 0.466 131 E N -0.286 119.814 120.200 -0.166 0.000 2.076 131 E HA -0.122 4.166 4.350 -0.103 0.000 0.190 131 E C 1.247 177.514 176.600 -0.556 0.000 0.979 131 E CA 1.062 57.186 56.400 -0.460 0.000 0.807 131 E CB 0.008 29.215 29.700 -0.822 0.000 0.761 131 E HN 0.450 nan 8.360 nan 0.000 0.454 132 Y N -1.296 118.993 120.300 -0.017 0.000 2.481 132 Y HA 0.180 4.668 4.550 -0.103 0.000 0.247 132 Y C 0.832 176.699 175.900 -0.056 0.000 1.151 132 Y CA -0.405 57.674 58.100 -0.035 0.000 1.238 132 Y CB 0.129 38.569 38.460 -0.035 0.000 1.179 132 Y HN -0.075 nan 8.280 nan 0.000 0.524 133 c N 1.734 120.353 118.600 0.031 0.000 4.274 133 c HA -0.187 4.322 4.570 -0.103 0.000 0.297 133 c C 0.236 174.308 174.090 -0.031 0.000 1.446 133 c CA -0.841 55.462 56.329 -0.043 0.000 2.016 133 c CB -2.965 39.485 42.510 -0.100 0.000 1.273 133 c HN 0.243 nan 8.230 nan 0.000 0.782 134 I N 1.269 121.852 120.570 0.021 0.000 2.379 134 I HA 0.189 4.298 4.170 -0.103 0.000 0.290 134 I C 0.707 176.797 176.117 -0.045 0.000 1.063 134 I CA 0.497 61.790 61.300 -0.013 0.000 1.351 134 I CB 0.263 38.270 38.000 0.011 0.000 1.410 134 I HN 0.519 nan 8.210 nan 0.000 0.505 135 Q N 4.699 124.425 119.800 -0.124 0.000 2.337 135 Q HA 0.498 4.777 4.340 -0.103 0.000 0.270 135 Q C -0.156 175.748 176.000 -0.160 0.000 1.002 135 Q CA -0.017 55.656 55.803 -0.216 0.000 0.888 135 Q CB 0.914 29.389 28.738 -0.439 0.000 1.222 135 Q HN 0.946 nan 8.270 nan 0.000 0.400 136 G N 3.130 111.918 108.800 -0.020 0.000 2.443 136 G HA2 0.228 4.126 3.960 -0.103 0.000 0.303 136 G HA3 0.228 4.126 3.960 -0.103 0.000 0.303 136 G C -1.213 173.893 174.900 0.343 0.000 1.613 136 G CA -0.206 44.999 45.100 0.175 0.000 0.879 136 G HN 0.769 nan 8.290 nan 0.000 0.632 137 D N 0.524 121.167 120.400 0.405 0.000 3.574 137 D HA -0.251 4.328 4.640 -0.103 0.000 0.153 137 D C 1.091 177.578 176.300 0.312 0.000 0.965 137 D CA 1.585 55.748 54.000 0.272 0.000 1.047 137 D CB -0.359 40.554 40.800 0.188 0.000 0.492 137 D HN 0.496 nan 8.370 nan 0.000 0.492 138 N N 0.254 119.114 118.700 0.267 0.000 2.449 138 N HA 0.031 4.710 4.740 -0.103 0.000 0.191 138 N C 0.345 176.087 175.510 0.386 0.000 1.161 138 N CA 0.218 53.450 53.050 0.304 0.000 0.863 138 N CB -0.243 38.409 38.487 0.275 0.000 0.980 138 N HN 0.315 nan 8.380 nan 0.000 0.458 139 c N 1.414 120.227 118.600 0.356 0.000 2.239 139 c HA 0.458 4.966 4.570 -0.103 0.000 0.325 139 c C -0.498 173.790 174.090 0.330 0.000 1.231 139 c CA -0.799 55.668 56.329 0.230 0.000 1.652 139 c CB -1.630 40.970 42.510 0.151 0.000 2.284 139 c HN 0.259 nan 8.230 nan 0.000 0.499 140 F N 9.993 130.026 119.950 0.139 0.000 2.660 140 F HA 0.470 4.936 4.527 -0.103 0.000 0.352 140 F C -2.256 173.522 175.800 -0.037 0.000 1.257 140 F CA -3.122 54.952 58.000 0.122 0.000 1.200 140 F CB 0.814 40.038 39.000 0.373 0.000 1.473 140 F HN 0.500 nan 8.300 nan 0.000 0.561 141 P HA 0.104 nan 4.420 nan 0.000 0.269 141 P C -0.161 176.853 177.300 -0.476 0.000 1.209 141 P CA 0.163 63.084 63.100 -0.298 0.000 0.776 141 P CB 1.577 33.134 31.700 -0.239 0.000 0.876 142 I N 3.650 123.951 120.570 -0.448 0.000 2.281 142 I HA 0.118 4.227 4.170 -0.103 0.000 0.293 142 I C 1.002 176.837 176.117 -0.470 0.000 1.085 142 I CA -0.473 60.551 61.300 -0.459 0.000 1.257 142 I CB 0.304 38.092 38.000 -0.354 0.000 1.430 142 I HN 0.127 nan 8.210 nan 0.000 0.489 143 M N 5.998 125.374 119.600 -0.373 0.000 2.243 143 M HA 0.265 4.684 4.480 -0.103 0.000 0.341 143 M C -0.272 175.897 176.300 -0.218 0.000 1.130 143 M CA 0.239 55.342 55.300 -0.328 0.000 1.162 143 M CB -0.153 32.331 32.600 -0.194 0.000 1.497 143 M HN 0.249 nan 8.290 nan 0.000 0.456 144 F N 3.786 123.676 119.950 -0.100 0.000 2.404 144 F HA 0.340 4.805 4.527 -0.103 0.000 0.345 144 F C -1.355 174.404 175.800 -0.069 0.000 1.110 144 F CA -1.810 56.139 58.000 -0.084 0.000 1.130 144 F CB 1.113 40.065 39.000 -0.081 0.000 1.129 144 F HN 0.375 nan 8.300 nan 0.000 0.500 145 P HA 0.072 nan 4.420 nan 0.000 0.274 145 P C -1.192 176.130 177.300 0.037 0.000 1.237 145 P CA -0.713 62.419 63.100 0.054 0.000 0.793 145 P CB 1.131 32.848 31.700 0.028 0.000 0.977 146 K N 1.871 122.280 120.400 0.016 0.000 2.436 146 K HA -0.072 4.187 4.320 -0.103 0.000 0.275 146 K C 0.171 176.765 176.600 -0.010 0.000 0.999 146 K CA 0.627 56.917 56.287 0.004 0.000 0.980 146 K CB -0.553 31.947 32.500 -0.000 0.000 0.919 146 K HN 0.572 nan 8.250 nan 0.000 0.484 147 N N -0.308 118.380 118.700 -0.021 0.000 2.980 147 N HA -0.207 4.472 4.740 -0.103 0.000 0.213 147 N C -1.099 174.376 175.510 -0.059 0.000 0.892 147 N CA 1.002 54.032 53.050 -0.033 0.000 1.025 147 N CB -1.199 37.273 38.487 -0.024 0.000 1.030 147 N HN 0.777 nan 8.380 nan 0.000 0.585 148 D N 1.331 121.683 120.400 -0.080 0.000 2.417 148 D HA 0.059 4.638 4.640 -0.103 0.000 0.250 148 D C -1.398 174.779 176.300 -0.204 0.000 1.166 148 D CA -1.333 52.573 54.000 -0.156 0.000 0.881 148 D CB 0.965 41.627 40.800 -0.229 0.000 1.164 148 D HN 0.080 nan 8.370 nan 0.000 0.467 149 P HA -0.071 nan 4.420 nan 0.000 0.225 149 P C 0.867 178.018 177.300 -0.248 0.000 1.148 149 P CA 0.953 63.949 63.100 -0.173 0.000 0.779 149 P CB 0.307 31.927 31.700 -0.133 0.000 0.780 150 K N -0.974 119.164 120.400 -0.437 0.000 2.365 150 K HA 0.004 4.262 4.320 -0.103 0.000 0.199 150 K C 1.884 178.199 176.600 -0.475 0.000 1.045 150 K CA 0.467 56.411 56.287 -0.572 0.000 0.962 150 K CB -0.444 31.424 32.500 -1.053 0.000 0.759 150 K HN 0.186 nan 8.250 nan 0.000 0.469 151 L N 1.173 122.163 121.223 -0.390 0.000 1.943 151 L HA -0.275 4.004 4.340 -0.103 0.000 0.215 151 L C 2.092 178.924 176.870 -0.063 0.000 1.074 151 L CA 1.674 56.446 54.840 -0.114 0.000 0.759 151 L CB -0.289 41.732 42.059 -0.064 0.000 0.888 151 L HN 0.081 nan 8.230 nan 0.000 0.433 152 K N -1.536 118.817 120.400 -0.078 0.000 2.160 152 K HA -0.202 4.057 4.320 -0.103 0.000 0.206 152 K C 1.817 178.390 176.600 -0.044 0.000 1.047 152 K CA 1.878 58.135 56.287 -0.050 0.000 0.930 152 K CB -0.183 32.284 32.500 -0.054 0.000 0.720 152 K HN 0.228 nan 8.250 nan 0.000 0.450 153 T N -1.326 113.187 114.554 -0.068 0.000 2.975 153 T HA 0.140 4.428 4.350 -0.103 0.000 0.257 153 T C 1.167 175.847 174.700 -0.033 0.000 1.003 153 T CA 0.092 62.163 62.100 -0.049 0.000 0.932 153 T CB 0.385 69.216 68.868 -0.062 0.000 1.087 153 T HN 0.115 nan 8.240 nan 0.000 0.512 154 Q N -0.980 118.802 119.800 -0.030 0.000 2.459 154 Q HA 0.446 4.724 4.340 -0.103 0.000 0.260 154 Q C 0.775 176.823 176.000 0.080 0.000 0.828 154 Q CA 0.302 56.118 55.803 0.021 0.000 0.987 154 Q CB 1.784 30.533 28.738 0.018 0.000 1.216 154 Q HN 0.481 nan 8.270 nan 0.000 0.558 155 G N -0.040 108.848 108.800 0.147 0.000 2.350 155 G HA2 -0.025 3.873 3.960 -0.103 0.000 0.276 155 G HA3 -0.025 3.873 3.960 -0.103 0.000 0.276 155 G C -0.869 174.163 174.900 0.220 0.000 1.313 155 G CA -0.541 44.633 45.100 0.123 0.000 0.903 155 G HN -0.115 nan 8.290 nan 0.000 0.490 156 K N -0.721 119.717 120.400 0.064 0.000 2.352 156 K HA 0.304 4.562 4.320 -0.103 0.000 0.194 156 K C 0.723 177.155 176.600 -0.281 0.000 1.038 156 K CA 1.149 57.451 56.287 0.026 0.000 1.023 156 K CB 0.362 32.847 32.500 -0.025 0.000 0.840 156 K HN 0.983 nan 8.250 nan 0.000 0.519 157 c N -2.242 116.033 118.600 -0.542 0.000 3.314 157 c HA 0.629 5.137 4.570 -0.103 0.000 0.344 157 c C -1.259 172.300 174.090 -0.885 0.000 1.461 157 c CA -1.254 54.492 56.329 -0.971 0.000 1.249 157 c CB 0.943 43.143 42.510 -0.517 0.000 1.632 157 c HN 0.113 nan 8.230 nan 0.000 0.452 158 M N 3.308 122.452 119.600 -0.760 0.000 2.181 158 M HA 0.501 4.919 4.480 -0.103 0.000 0.323 158 M C -2.352 173.807 176.300 -0.236 0.000 1.004 158 M CA -1.826 53.195 55.300 -0.466 0.000 0.941 158 M CB 2.377 34.775 32.600 -0.337 0.000 1.579 158 M HN 0.684 nan 8.290 nan 0.000 0.427 159 P HA 0.146 nan 4.420 nan 0.000 0.269 159 P C -1.364 175.864 177.300 -0.120 0.000 1.215 159 P CA 0.181 63.166 63.100 -0.191 0.000 0.780 159 P CB 0.658 32.270 31.700 -0.148 0.000 0.898 160 F N 1.789 121.350 119.950 -0.648 0.000 2.639 160 F HA 0.478 4.943 4.527 -0.103 0.000 0.320 160 F C -1.937 173.448 175.800 -0.693 0.000 1.128 160 F CA -0.804 56.915 58.000 -0.469 0.000 1.037 160 F CB 1.059 39.912 39.000 -0.244 0.000 1.288 160 F HN 0.072 nan 8.300 nan 0.000 0.463 161 F N 4.597 124.396 119.950 -0.253 0.000 2.495 161 F HA 0.628 5.093 4.527 -0.103 0.000 0.327 161 F C 0.254 176.002 175.800 -0.087 0.000 1.103 161 F CA -0.948 57.033 58.000 -0.031 0.000 0.949 161 F CB 1.581 40.550 39.000 -0.052 0.000 1.142 161 F HN 0.277 nan 8.300 nan 0.000 0.457 162 R N 1.325 122.031 120.500 0.344 0.000 2.734 162 R HA 0.502 4.781 4.340 -0.103 0.000 0.266 162 R C 0.024 176.440 176.300 0.194 0.000 1.044 162 R CA -0.407 55.892 56.100 0.332 0.000 1.128 162 R CB 0.429 30.903 30.300 0.290 0.000 1.010 162 R HN 0.777 nan 8.270 nan 0.000 0.461 163 A N 1.547 124.478 122.820 0.186 0.000 2.386 163 A HA 0.378 4.636 4.320 -0.103 0.000 0.248 163 A C 0.627 178.271 177.584 0.101 0.000 1.082 163 A CA 0.014 52.108 52.037 0.096 0.000 0.789 163 A CB 0.340 19.413 19.000 0.121 0.000 1.025 163 A HN 0.778 nan 8.150 nan 0.000 0.490 164 G N -0.332 108.474 108.800 0.009 0.000 2.614 164 G HA2 0.468 4.367 3.960 -0.103 0.000 0.239 164 G HA3 0.468 4.367 3.960 -0.103 0.000 0.239 164 G C -0.273 174.672 174.900 0.076 0.000 1.240 164 G CA 0.163 45.256 45.100 -0.012 0.000 0.842 164 G HN 1.109 nan 8.290 nan 0.000 0.584 165 F N -0.507 119.374 119.950 -0.115 0.000 2.675 165 F HA 0.767 5.232 4.527 -0.103 0.000 0.324 165 F C 0.129 175.856 175.800 -0.122 0.000 1.106 165 F CA -1.415 56.520 58.000 -0.109 0.000 0.970 165 F CB 0.873 39.819 39.000 -0.092 0.000 1.385 165 F HN 0.580 nan 8.300 nan 0.000 0.489 166 V N -2.132 117.791 119.914 0.015 0.000 3.553 166 V HA 0.626 4.684 4.120 -0.103 0.000 0.287 166 V C 0.811 176.770 176.094 -0.225 0.000 1.111 166 V CA -0.574 61.643 62.300 -0.139 0.000 0.950 166 V CB 0.498 32.285 31.823 -0.060 0.000 1.243 166 V HN 1.443 nan 8.190 nan 0.000 0.443 167 c N -1.838 116.630 118.600 -0.219 0.000 0.178 167 c HA -0.202 4.306 4.570 -0.103 0.000 0.017 167 c C -0.548 173.304 174.090 -0.396 0.000 0.173 167 c CA 1.227 57.384 56.329 -0.287 0.000 0.499 167 c CB -3.062 39.246 42.510 -0.335 0.000 3.212 167 c HN 1.045 nan 8.230 nan 0.000 1.118 168 P HA 0.085 nan 4.420 nan 0.000 0.224 168 P C 1.014 177.954 177.300 -0.600 0.000 1.268 168 P CA 3.020 65.845 63.100 -0.457 0.000 0.686 168 P CB 0.021 31.501 31.700 -0.366 0.000 0.830 169 T N -5.395 108.756 114.554 -0.671 0.000 3.470 169 T HA 0.112 4.400 4.350 -0.103 0.000 0.279 169 T C -2.388 172.161 174.700 -0.252 0.000 0.871 169 T CA -0.031 61.576 62.100 -0.822 0.000 0.841 169 T CB -1.518 67.039 68.868 -0.518 0.000 1.175 169 T HN 0.008 nan 8.240 nan 0.000 0.765 170 P HA 0.308 nan 4.420 nan 0.000 0.341 170 P C -2.561 174.870 177.300 0.219 0.000 1.407 170 P CA -0.275 62.871 63.100 0.077 0.000 0.837 170 P CB -0.407 31.314 31.700 0.035 0.000 2.024 171 P HA 0.189 nan 4.420 nan 0.000 0.273 171 P C -1.173 176.255 177.300 0.212 0.000 1.428 171 P CA 0.549 63.738 63.100 0.148 0.000 0.995 171 P CB -0.475 31.274 31.700 0.081 0.000 1.286 172 Y N 2.641 122.992 120.300 0.085 0.000 2.753 172 Y HA 0.424 4.912 4.550 -0.103 0.000 0.324 172 Y C 1.184 177.046 175.900 -0.064 0.000 1.147 172 Y CA -0.222 57.916 58.100 0.064 0.000 1.173 172 Y CB 1.781 40.391 38.460 0.250 0.000 1.361 172 Y HN 0.334 nan 8.280 nan 0.000 0.545 173 Q N -0.811 118.470 119.800 -0.865 0.000 1.962 173 Q HA 0.098 4.376 4.340 -0.103 0.000 0.152 173 Q C 1.202 176.889 176.000 -0.520 0.000 0.582 173 Q CA 0.545 56.007 55.803 -0.568 0.000 0.862 173 Q CB 0.254 28.750 28.738 -0.403 0.000 1.048 173 Q HN 0.638 nan 8.270 nan 0.000 0.288 174 S N 1.821 117.184 115.700 -0.561 0.000 1.931 174 S HA -0.227 4.182 4.470 -0.103 0.000 0.521 174 S C 1.294 175.809 174.600 -0.142 0.000 0.931 174 S CA 2.116 60.140 58.200 -0.293 0.000 3.252 174 S CB -1.108 61.947 63.200 -0.242 0.000 2.277 174 S HN 0.448 nan 8.310 nan 0.000 0.559 175 L N 0.643 121.841 121.223 -0.041 0.000 2.777 175 L HA 0.500 4.778 4.340 -0.103 0.000 0.195 175 L C 0.488 177.347 176.870 -0.017 0.000 1.190 175 L CA -0.126 54.718 54.840 0.007 0.000 0.933 175 L CB 0.072 42.176 42.059 0.076 0.000 1.758 175 L HN 0.524 nan 8.230 nan 0.000 0.515 176 A N 1.104 123.937 122.820 0.021 0.000 2.363 176 A HA 0.277 4.535 4.320 -0.103 0.000 0.270 176 A C -0.033 177.565 177.584 0.023 0.000 1.121 176 A CA -0.374 51.673 52.037 0.017 0.000 0.800 176 A CB 0.208 19.270 19.000 0.103 0.000 1.052 176 A HN 0.713 nan 8.150 nan 0.000 0.493 177 R N 2.037 122.474 120.500 -0.105 0.000 2.458 177 R HA 0.125 4.403 4.340 -0.103 0.000 0.303 177 R C -0.854 175.492 176.300 0.075 0.000 1.013 177 R CA 0.383 56.413 56.100 -0.117 0.000 1.026 177 R CB 0.240 30.259 30.300 -0.468 0.000 0.948 177 R HN 0.685 nan 8.270 nan 0.000 0.417 178 E N 4.197 124.460 120.200 0.105 0.000 2.191 178 E HA 0.122 4.410 4.350 -0.103 0.000 0.263 178 E C -0.730 175.923 176.600 0.088 0.000 0.881 178 E CA -0.984 55.479 56.400 0.106 0.000 0.757 178 E CB 1.922 31.683 29.700 0.101 0.000 1.147 178 E HN 0.524 nan 8.360 nan 0.000 0.414 179 Q N 1.066 120.875 119.800 0.016 0.000 2.492 179 Q HA 0.332 4.611 4.340 -0.103 0.000 0.238 179 Q C 0.176 176.166 176.000 -0.017 0.000 1.045 179 Q CA 0.132 55.910 55.803 -0.043 0.000 0.934 179 Q CB 0.627 29.216 28.738 -0.249 0.000 1.276 179 Q HN 0.466 nan 8.270 nan 0.000 0.521 180 I N 0.875 121.414 120.570 -0.051 0.000 2.566 180 I HA 0.303 4.411 4.170 -0.103 0.000 0.303 180 I C -0.076 176.003 176.117 -0.063 0.000 0.983 180 I CA -0.870 60.391 61.300 -0.064 0.000 1.235 180 I CB 1.221 39.153 38.000 -0.113 0.000 1.386 180 I HN 0.419 nan 8.210 nan 0.000 0.494 181 N N 3.175 121.853 118.700 -0.036 0.000 2.479 181 N HA 0.410 5.088 4.740 -0.103 0.000 0.261 181 N C 0.062 175.573 175.510 0.003 0.000 0.979 181 N CA -0.418 52.627 53.050 -0.008 0.000 0.930 181 N CB 1.868 40.363 38.487 0.013 0.000 1.172 181 N HN 0.727 nan 8.380 nan 0.000 0.499 182 A N 2.408 125.232 122.820 0.007 0.000 2.238 182 A HA 0.194 4.452 4.320 -0.103 0.000 0.208 182 A C 0.594 178.263 177.584 0.142 0.000 1.177 182 A CA 0.491 52.558 52.037 0.051 0.000 0.804 182 A CB -0.319 18.697 19.000 0.026 0.000 0.823 182 A HN 0.498 nan 8.150 nan 0.000 0.482 183 V N -3.625 116.380 119.914 0.152 0.000 3.126 183 V HA 0.745 4.803 4.120 -0.103 0.000 0.314 183 V C 0.107 176.278 176.094 0.129 0.000 1.138 183 V CA -0.325 62.073 62.300 0.164 0.000 1.034 183 V CB 0.906 32.844 31.823 0.192 0.000 1.075 183 V HN 0.360 nan 8.190 nan 0.000 0.442 184 T N -0.430 114.216 114.554 0.154 0.000 2.926 184 T HA 0.231 4.519 4.350 -0.103 0.000 0.307 184 T C 0.975 175.719 174.700 0.073 0.000 1.059 184 T CA 0.508 62.701 62.100 0.154 0.000 1.122 184 T CB 0.936 69.974 68.868 0.283 0.000 0.972 184 T HN 0.853 nan 8.240 nan 0.000 0.545 185 S N 1.384 117.013 115.700 -0.118 0.000 2.436 185 S HA 0.160 4.568 4.470 -0.103 0.000 0.228 185 S C 0.369 174.856 174.600 -0.189 0.000 1.014 185 S CA 0.039 58.109 58.200 -0.216 0.000 0.950 185 S CB -0.475 62.503 63.200 -0.370 0.000 0.784 185 S HN 0.689 nan 8.310 nan 0.000 0.504 186 F N 1.458 121.511 119.950 0.171 0.000 2.496 186 F HA 0.185 4.650 4.527 -0.104 0.000 0.344 186 F C 0.631 176.584 175.800 0.255 0.000 1.155 186 F CA -0.490 57.645 58.000 0.225 0.000 1.302 186 F CB 0.336 39.481 39.000 0.242 0.000 1.159 186 F HN 0.025 nan 8.300 nan 0.000 0.595 187 L N 3.922 125.453 121.223 0.513 0.000 2.401 187 L HA 0.134 4.412 4.340 -0.103 0.000 0.283 187 L C -0.161 176.953 176.870 0.407 0.000 1.151 187 L CA -0.084 55.029 54.840 0.455 0.000 0.942 187 L CB -0.409 41.998 42.059 0.580 0.000 1.283 187 L HN 0.778 nan 8.230 nan 0.000 0.442 188 D N 2.366 122.971 120.400 0.342 0.000 2.540 188 D HA 0.150 4.728 4.640 -0.103 0.000 0.229 188 D C 0.722 177.179 176.300 0.261 0.000 1.250 188 D CA 0.334 54.505 54.000 0.284 0.000 0.817 188 D CB 0.615 41.579 40.800 0.274 0.000 1.060 188 D HN 0.384 nan 8.370 nan 0.000 0.508 189 A N 0.632 123.599 122.820 0.247 0.000 2.969 189 A HA -0.236 4.023 4.320 -0.103 0.000 0.252 189 A C 1.688 179.416 177.584 0.239 0.000 1.377 189 A CA 1.109 53.282 52.037 0.226 0.000 0.859 189 A CB -2.687 16.510 19.000 0.329 0.000 1.077 189 A HN 0.737 nan 8.150 nan 0.000 0.671 190 S N -0.445 115.389 115.700 0.223 0.000 2.500 190 S HA -0.031 4.377 4.470 -0.103 0.000 0.239 190 S C 1.665 176.351 174.600 0.143 0.000 0.989 190 S CA 1.269 59.597 58.200 0.213 0.000 0.951 190 S CB -0.841 62.482 63.200 0.204 0.000 0.759 190 S HN 1.780 nan 8.310 nan 0.000 0.523 191 L N -1.315 119.965 121.223 0.095 0.000 2.341 191 L HA 0.256 4.534 4.340 -0.103 0.000 0.214 191 L C 1.924 178.835 176.870 0.068 0.000 1.115 191 L CA 0.419 55.316 54.840 0.095 0.000 0.820 191 L CB -0.391 41.709 42.059 0.068 0.000 0.944 191 L HN 0.136 nan 8.230 nan 0.000 0.452 192 V N -0.325 119.521 119.914 -0.114 0.000 2.374 192 V HA -0.122 3.936 4.120 -0.103 0.000 0.241 192 V C 2.053 177.877 176.094 -0.450 0.000 1.034 192 V CA 1.493 63.576 62.300 -0.362 0.000 1.037 192 V CB -0.591 30.772 31.823 -0.766 0.000 0.682 192 V HN 0.399 nan 8.190 nan 0.000 0.463 193 Y N 0.723 121.021 120.300 -0.002 0.000 2.490 193 Y HA 0.513 4.996 4.550 -0.112 0.000 0.285 193 Y C 1.370 177.293 175.900 0.038 0.000 1.117 193 Y CA 0.573 58.677 58.100 0.007 0.000 1.262 193 Y CB -0.010 38.456 38.460 0.011 0.000 1.043 193 Y HN 0.365 nan 8.280 nan 0.000 0.553 194 G N -0.309 108.585 108.800 0.157 0.000 2.619 194 G HA2 -0.133 3.765 3.960 -0.103 0.000 0.686 194 G HA3 -0.133 3.765 3.960 -0.103 0.000 0.686 194 G C 0.079 175.084 174.900 0.174 0.000 1.256 194 G CA -0.270 44.913 45.100 0.138 0.000 0.826 194 G HN 0.010 nan 8.290 nan 0.000 0.619 195 S N 0.175 115.979 115.700 0.173 0.000 2.629 195 S HA 0.344 4.752 4.470 -0.103 0.000 0.236 195 S C 0.391 175.075 174.600 0.140 0.000 1.010 195 S CA 0.314 58.613 58.200 0.164 0.000 0.981 195 S CB 0.502 63.806 63.200 0.172 0.000 0.919 195 S HN 0.578 nan 8.310 nan 0.000 0.514 196 E N 1.409 121.690 120.200 0.135 0.000 2.312 196 E HA 0.399 4.687 4.350 -0.103 0.000 0.267 196 E C -2.760 173.892 176.600 0.086 0.000 0.894 196 E CA -2.408 54.055 56.400 0.105 0.000 0.773 196 E CB 1.559 31.325 29.700 0.110 0.000 1.241 196 E HN -0.038 nan 8.360 nan 0.000 0.432 200 A N 0.024 122.886 122.820 0.070 0.000 1.940 200 A HA -0.302 3.957 4.320 -0.103 0.000 0.221 200 A C 2.336 179.931 177.584 0.019 0.000 1.190 200 A CA 3.100 55.187 52.037 0.083 0.000 0.647 200 A CB -1.171 17.890 19.000 0.102 0.000 0.821 200 A HN 0.636 nan 8.150 nan 0.000 0.457 201 S N -0.977 114.715 115.700 -0.012 0.000 2.357 201 S HA -0.164 4.244 4.470 -0.103 0.000 0.221 201 S C 2.173 176.751 174.600 -0.036 0.000 1.031 201 S CA 1.288 59.457 58.200 -0.052 0.000 0.982 201 S CB -0.365 62.810 63.200 -0.042 0.000 0.853 201 S HN 0.655 nan 8.310 nan 0.000 0.458 202 R N -0.198 120.295 120.500 -0.012 0.000 2.241 202 R HA 0.009 4.287 4.340 -0.103 0.000 0.224 202 R C 1.436 177.729 176.300 -0.012 0.000 1.101 202 R CA 0.836 56.931 56.100 -0.008 0.000 0.995 202 R CB -0.179 30.123 30.300 0.004 0.000 0.870 202 R HN 0.356 nan 8.270 nan 0.000 0.463 203 L N 0.532 121.748 121.223 -0.011 0.000 2.375 203 L HA 0.159 4.437 4.340 -0.103 0.000 0.215 203 L C 0.622 177.491 176.870 -0.002 0.000 1.108 203 L CA 0.961 55.792 54.840 -0.014 0.000 0.830 203 L CB -0.219 41.836 42.059 -0.006 0.000 0.959 203 L HN 0.031 nan 8.230 nan 0.000 0.457 204 R N 0.111 120.607 120.500 -0.008 0.000 2.560 204 R HA 0.137 4.415 4.340 -0.103 0.000 0.270 204 R C 0.088 176.384 176.300 -0.006 0.000 1.074 204 R CA -0.470 55.623 56.100 -0.011 0.000 1.140 204 R CB 0.281 30.506 30.300 -0.124 0.000 1.073 204 R HN -0.093 nan 8.270 nan 0.000 0.527 205 N N 2.648 121.362 118.700 0.022 0.000 2.645 205 N HA 0.082 4.760 4.740 -0.103 0.000 0.233 205 N C -0.114 175.404 175.510 0.013 0.000 1.058 205 N CA -0.032 53.034 53.050 0.027 0.000 0.942 205 N CB 0.417 38.937 38.487 0.054 0.000 1.210 205 N HN 0.533 nan 8.380 nan 0.000 0.512 206 L N 1.210 122.430 121.223 -0.006 0.000 2.629 206 L HA 0.156 4.434 4.340 -0.103 0.000 0.230 206 L C 1.008 177.878 176.870 -0.000 0.000 1.151 206 L CA 0.088 54.919 54.840 -0.016 0.000 0.924 206 L CB 0.088 42.126 42.059 -0.035 0.000 1.137 206 L HN 0.321 nan 8.230 nan 0.000 0.457 207 S N -0.741 114.966 115.700 0.013 0.000 2.605 207 S HA 0.128 4.536 4.470 -0.103 0.000 0.217 207 S C 0.449 175.062 174.600 0.021 0.000 0.958 207 S CA -0.103 58.107 58.200 0.017 0.000 0.919 207 S CB 0.025 63.239 63.200 0.023 0.000 0.780 207 S HN 0.495 nan 8.310 nan 0.000 0.507 208 S N 0.683 116.397 115.700 0.023 0.000 2.543 208 S HA 0.406 4.814 4.470 -0.103 0.000 0.274 208 S C -3.244 171.374 174.600 0.031 0.000 1.149 208 S CA -1.140 57.077 58.200 0.029 0.000 0.866 208 S CB 1.535 64.756 63.200 0.036 0.000 1.111 208 S HN -0.022 nan 8.310 nan 0.000 0.457 209 P HA 0.304 nan 4.420 nan 0.000 0.243 209 P C 0.188 177.520 177.300 0.054 0.000 1.668 209 P CA -0.193 62.931 63.100 0.039 0.000 0.898 209 P CB -0.439 31.285 31.700 0.040 0.000 1.637 210 L N -1.822 119.436 121.223 0.058 0.000 2.616 210 L HA 0.335 4.613 4.340 -0.103 0.000 0.229 210 L C 1.450 178.373 176.870 0.088 0.000 1.110 210 L CA 0.456 55.336 54.840 0.066 0.000 0.884 210 L CB -0.581 41.512 42.059 0.056 0.000 1.115 210 L HN 0.129 nan 8.230 nan 0.000 0.481 211 G N 1.591 110.456 108.800 0.108 0.000 2.221 211 G HA2 -0.261 3.638 3.960 -0.103 0.000 0.265 211 G HA3 -0.261 3.638 3.960 -0.103 0.000 0.265 211 G C -0.011 175.069 174.900 0.299 0.000 1.041 211 G CA 0.108 45.320 45.100 0.187 0.000 0.807 211 G HN 0.231 nan 8.290 nan 0.000 0.502 212 L N -0.409 120.951 121.223 0.228 0.000 2.387 212 L HA 0.696 4.974 4.340 -0.103 0.000 0.266 212 L C 1.043 178.059 176.870 0.244 0.000 1.059 212 L CA -1.365 53.636 54.840 0.267 0.000 0.801 212 L CB 0.901 43.051 42.059 0.151 0.000 1.223 212 L HN 0.009 nan 8.230 nan 0.000 0.456 213 M N 1.195 120.928 119.600 0.220 0.000 2.288 213 M HA 0.350 4.768 4.480 -0.103 0.000 0.334 213 M C 0.200 176.525 176.300 0.042 0.000 1.150 213 M CA -0.484 54.861 55.300 0.075 0.000 1.118 213 M CB 1.198 33.776 32.600 -0.037 0.000 1.501 213 M HN 0.690 nan 8.290 nan 0.000 0.462 214 A N 2.518 125.343 122.820 0.009 0.000 2.462 214 A HA 0.489 4.747 4.320 -0.103 0.000 0.243 214 A C 0.010 177.564 177.584 -0.051 0.000 1.076 214 A CA -0.476 51.557 52.037 -0.006 0.000 0.773 214 A CB -0.002 18.991 19.000 -0.011 0.000 1.010 214 A HN 0.792 nan 8.150 nan 0.000 0.493 215 V N 0.997 120.871 119.914 -0.068 0.000 3.046 215 V HA 0.517 4.576 4.120 -0.103 0.000 0.316 215 V C 0.281 176.239 176.094 -0.227 0.000 1.104 215 V CA -1.427 60.765 62.300 -0.180 0.000 1.006 215 V CB 1.637 33.311 31.823 -0.249 0.000 1.058 215 V HN 0.899 nan 8.190 nan 0.000 0.440 216 N N 1.829 120.318 118.700 -0.351 0.000 2.407 216 N HA 0.065 4.743 4.740 -0.103 0.000 0.250 216 N C 0.276 175.577 175.510 -0.348 0.000 1.236 216 N CA 0.252 53.086 53.050 -0.360 0.000 0.879 216 N CB 1.160 39.379 38.487 -0.446 0.000 1.088 216 N HN 0.809 nan 8.380 nan 0.000 0.450 217 Q N 1.367 121.097 119.800 -0.115 0.000 2.214 217 Q HA 0.114 4.393 4.340 -0.103 0.000 0.229 217 Q C 0.399 176.499 176.000 0.167 0.000 0.835 217 Q CA 0.196 56.059 55.803 0.101 0.000 0.953 217 Q CB 0.590 29.409 28.738 0.135 0.000 1.131 217 Q HN 0.627 nan 8.270 nan 0.000 0.501 218 E N 0.554 120.802 120.200 0.080 0.000 2.276 218 E HA 0.207 4.495 4.350 -0.103 0.000 0.193 218 E C 0.303 177.015 176.600 0.187 0.000 0.983 218 E CA 0.334 56.834 56.400 0.166 0.000 0.861 218 E CB 0.751 30.602 29.700 0.252 0.000 0.817 218 E HN 0.126 nan 8.360 nan 0.000 0.485 219 A N 0.230 123.104 122.820 0.090 0.000 2.515 219 A HA 0.594 4.852 4.320 -0.103 0.000 0.298 219 A C -1.807 175.778 177.584 0.002 0.000 1.059 219 A CA -0.671 51.483 52.037 0.195 0.000 0.698 219 A CB 1.038 20.194 19.000 0.260 0.000 1.289 219 A HN 0.055 nan 8.150 nan 0.000 0.404 220 W N -0.144 121.188 121.300 0.054 0.000 2.882 220 W HA 0.574 5.170 4.660 -0.106 0.000 0.345 220 W C -0.815 175.505 176.519 -0.331 0.000 1.125 220 W CA 0.022 57.259 57.345 -0.181 0.000 1.167 220 W CB 1.823 31.213 29.460 -0.116 0.000 1.431 220 W HN 0.705 nan 8.180 nan 0.000 0.543 221 D N 0.572 120.730 120.400 -0.403 0.000 2.458 221 D HA 0.200 4.778 4.640 -0.103 0.000 0.258 221 D C -0.032 176.237 176.300 -0.051 0.000 1.134 221 D CA -0.060 53.717 54.000 -0.370 0.000 0.915 221 D CB -0.229 40.159 40.800 -0.687 0.000 1.028 221 D HN 0.488 nan 8.370 nan 0.000 0.508 222 H N 2.755 121.872 119.070 0.079 0.000 2.770 222 H HA -0.186 4.308 4.556 -0.104 0.000 0.309 222 H C 1.377 176.785 175.328 0.133 0.000 1.206 222 H CA 1.342 57.450 56.048 0.100 0.000 1.147 222 H CB -1.258 28.575 29.762 0.118 0.000 1.422 222 H HN 0.853 nan 8.280 nan 0.000 0.420 223 G N -1.091 107.820 108.800 0.185 0.000 2.284 223 G HA2 -0.323 3.575 3.960 -0.103 0.000 0.247 223 G HA3 -0.323 3.575 3.960 -0.103 0.000 0.247 223 G C 0.482 175.549 174.900 0.278 0.000 1.012 223 G CA 0.290 45.480 45.100 0.149 0.000 0.618 223 G HN 0.429 nan 8.290 nan 0.000 0.521 224 L N 1.344 122.686 121.223 0.198 0.000 2.418 224 L HA 0.659 4.937 4.340 -0.103 0.000 0.265 224 L C 1.282 178.115 176.870 -0.062 0.000 1.143 224 L CA -0.294 54.585 54.840 0.065 0.000 0.809 224 L CB 1.102 43.107 42.059 -0.090 0.000 1.124 224 L HN 0.391 nan 8.230 nan 0.000 0.456 225 A N 2.577 125.308 122.820 -0.149 0.000 2.346 225 A HA 0.435 4.694 4.320 -0.103 0.000 0.252 225 A C -0.933 176.336 177.584 -0.525 0.000 1.089 225 A CA 0.100 51.863 52.037 -0.455 0.000 0.797 225 A CB 0.268 19.087 19.000 -0.302 0.000 1.047 225 A HN 0.636 nan 8.150 nan 0.000 0.494 226 Y N -0.827 119.154 120.300 -0.532 0.000 2.570 226 Y HA 0.439 4.927 4.550 -0.103 0.000 0.345 226 Y C 0.135 175.736 175.900 -0.497 0.000 1.014 226 Y CA -1.055 56.739 58.100 -0.509 0.000 1.063 226 Y CB 1.763 39.924 38.460 -0.499 0.000 1.272 226 Y HN 0.532 nan 8.280 nan 0.000 0.477 227 L N 4.820 125.815 121.223 -0.380 0.000 2.467 227 L HA 0.175 4.453 4.340 -0.103 0.000 0.270 227 L C -2.084 174.670 176.870 -0.193 0.000 1.205 227 L CA -1.768 52.886 54.840 -0.309 0.000 0.828 227 L CB 0.180 42.011 42.059 -0.381 0.000 1.101 227 L HN 0.278 nan 8.230 nan 0.000 0.479 228 P HA 0.043 nan 4.420 nan 0.000 0.272 228 P C -0.725 176.600 177.300 0.043 0.000 1.230 228 P CA -0.207 62.836 63.100 -0.096 0.000 0.788 228 P CB 0.452 32.121 31.700 -0.052 0.000 0.949 229 F N 0.637 120.625 119.950 0.063 0.000 2.406 229 F HA 0.208 4.675 4.527 -0.101 0.000 0.327 229 F C 1.463 177.255 175.800 -0.014 0.000 1.153 229 F CA -0.086 57.919 58.000 0.008 0.000 1.218 229 F CB -0.198 38.777 39.000 -0.041 0.000 1.215 229 F HN 0.230 nan 8.300 nan 0.000 0.570 230 N N 2.093 120.909 118.700 0.193 0.000 2.455 230 N HA 0.034 4.712 4.740 -0.103 0.000 0.280 230 N C 0.913 176.452 175.510 0.047 0.000 1.055 230 N CA -0.003 53.095 53.050 0.081 0.000 0.961 230 N CB 0.476 38.989 38.487 0.044 0.000 1.121 230 N HN 0.499 nan 8.380 nan 0.000 0.476 231 N N 2.949 121.676 118.700 0.044 0.000 2.021 231 N HA -0.197 4.481 4.740 -0.103 0.000 0.198 231 N C -0.352 175.162 175.510 0.007 0.000 1.041 231 N CA 1.323 54.389 53.050 0.027 0.000 0.862 231 N CB -0.142 38.363 38.487 0.030 0.000 1.048 231 N HN 0.570 nan 8.380 nan 0.000 0.427 232 K N 1.740 122.148 120.400 0.013 0.000 2.405 232 K HA -0.035 4.223 4.320 -0.103 0.000 0.276 232 K C -0.424 176.165 176.600 -0.017 0.000 1.099 232 K CA 0.687 56.975 56.287 0.003 0.000 1.120 232 K CB 0.245 32.758 32.500 0.021 0.000 0.877 232 K HN 0.147 nan 8.250 nan 0.000 0.472 233 K N 4.640 125.025 120.400 -0.026 0.000 2.164 233 K HA 0.342 4.600 4.320 -0.103 0.000 0.258 233 K C -2.137 174.442 176.600 -0.036 0.000 0.951 233 K CA -1.856 54.411 56.287 -0.034 0.000 0.844 233 K CB 1.250 33.729 32.500 -0.035 0.000 1.099 233 K HN 0.516 nan 8.250 nan 0.000 0.435 234 P HA 0.046 nan 4.420 nan 0.000 0.271 234 P C -0.733 176.541 177.300 -0.044 0.000 1.220 234 P CA -0.135 62.942 63.100 -0.039 0.000 0.768 234 P CB 1.015 32.683 31.700 -0.052 0.000 0.848 235 S N 3.106 118.790 115.700 -0.027 0.000 2.489 235 S HA 0.439 4.847 4.470 -0.103 0.000 0.291 235 S C -1.625 172.976 174.600 0.002 0.000 1.151 235 S CA -1.676 56.507 58.200 -0.029 0.000 1.082 235 S CB 1.121 64.292 63.200 -0.047 0.000 1.019 235 S HN 0.262 nan 8.310 nan 0.000 0.492 236 P HA 0.122 nan 4.420 nan 0.000 0.221 236 P C 0.981 178.339 177.300 0.097 0.000 1.155 236 P CA 0.559 63.651 63.100 -0.012 0.000 0.812 236 P CB -0.005 31.480 31.700 -0.358 0.000 0.801 237 c N 0.387 119.039 118.600 0.087 0.000 2.437 237 c HA -0.067 4.441 4.570 -0.103 0.000 0.283 237 c C 2.274 176.409 174.090 0.074 0.000 1.424 237 c CA 0.990 57.391 56.329 0.121 0.000 1.782 237 c CB -1.692 40.857 42.510 0.065 0.000 1.833 237 c HN 0.425 nan 8.230 nan 0.000 0.532 238 E N -0.643 119.583 120.200 0.043 0.000 2.415 238 E HA -0.012 4.276 4.350 -0.103 0.000 0.197 238 E C 1.728 178.353 176.600 0.041 0.000 1.007 238 E CA 0.121 56.522 56.400 0.001 0.000 0.890 238 E CB -0.474 29.192 29.700 -0.057 0.000 0.891 238 E HN 0.560 nan 8.360 nan 0.000 0.496 239 F N 3.026 122.968 119.950 -0.014 0.000 2.259 239 F HA -0.013 4.452 4.527 -0.103 0.000 0.298 239 F C 1.938 177.752 175.800 0.023 0.000 1.088 239 F CA 1.097 59.109 58.000 0.020 0.000 1.358 239 F CB 0.039 39.090 39.000 0.085 0.000 1.040 239 F HN 0.071 nan 8.300 nan 0.000 0.505 240 I N -1.035 119.551 120.570 0.027 0.000 2.830 240 I HA -0.007 4.101 4.170 -0.103 0.000 0.263 240 I C 0.153 176.218 176.117 -0.088 0.000 1.230 240 I CA 1.031 62.310 61.300 -0.036 0.000 1.480 240 I CB -0.670 37.365 38.000 0.060 0.000 1.095 240 I HN 0.192 nan 8.210 nan 0.000 0.455 241 N N 0.470 119.088 118.700 -0.137 0.000 2.839 241 N HA 0.071 4.749 4.740 -0.103 0.000 0.230 241 N C 0.468 175.822 175.510 -0.260 0.000 1.388 241 N CA 0.376 53.271 53.050 -0.258 0.000 0.747 241 N CB 0.433 38.624 38.487 -0.493 0.000 1.411 241 N HN 0.236 nan 8.380 nan 0.000 0.556 242 T N -2.046 112.366 114.554 -0.236 0.000 3.139 242 T HA -0.035 4.254 4.350 -0.103 0.000 0.267 242 T C 1.093 175.688 174.700 -0.176 0.000 1.164 242 T CA 1.089 63.078 62.100 -0.185 0.000 1.075 242 T CB -0.100 68.666 68.868 -0.171 0.000 0.904 242 T HN 0.258 nan 8.240 nan 0.000 0.540 243 T N 0.754 115.175 114.554 -0.222 0.000 3.034 243 T HA 0.437 4.726 4.350 -0.103 0.000 0.248 243 T C 2.377 176.945 174.700 -0.222 0.000 1.040 243 T CA 0.367 62.346 62.100 -0.201 0.000 1.107 243 T CB -0.160 68.583 68.868 -0.209 0.000 0.932 243 T HN 0.511 nan 8.240 nan 0.000 0.474 244 A N 1.305 123.939 122.820 -0.311 0.000 1.970 244 A HA 0.172 4.430 4.320 -0.103 0.000 0.216 244 A C 1.251 178.727 177.584 -0.180 0.000 1.170 244 A CA 0.520 52.381 52.037 -0.292 0.000 0.645 244 A CB -0.399 18.294 19.000 -0.510 0.000 0.816 244 A HN 0.425 nan 8.150 nan 0.000 0.447 245 R N -1.119 119.275 120.500 -0.177 0.000 3.225 245 R HA -0.146 4.132 4.340 -0.103 0.000 0.245 245 R C -1.192 174.993 176.300 -0.191 0.000 0.928 245 R CA 0.520 56.528 56.100 -0.153 0.000 0.632 245 R CB -1.745 28.474 30.300 -0.135 0.000 1.038 245 R HN 0.254 nan 8.270 nan 0.000 0.461 246 V N 2.179 121.989 119.914 -0.173 0.000 2.347 246 V HA 0.323 4.381 4.120 -0.103 0.000 0.280 246 V C -1.255 174.631 176.094 -0.347 0.000 1.021 246 V CA -1.445 60.683 62.300 -0.287 0.000 0.847 246 V CB 1.497 33.276 31.823 -0.073 0.000 0.990 246 V HN 0.199 nan 8.190 nan 0.000 0.444 247 P HA 0.172 nan 4.420 nan 0.000 0.275 247 P C -0.079 177.022 177.300 -0.331 0.000 1.266 247 P CA -0.406 62.454 63.100 -0.400 0.000 0.793 247 P CB 0.799 32.236 31.700 -0.438 0.000 1.074 248 c N -0.160 118.343 118.600 -0.162 0.000 2.649 248 c HA 0.273 4.781 4.570 -0.103 0.000 0.377 248 c C 0.969 174.989 174.090 -0.117 0.000 1.321 248 c CA -0.117 56.139 56.329 -0.122 0.000 2.368 248 c CB -1.258 41.290 42.510 0.063 0.000 2.597 248 c HN 0.389 nan 8.230 nan 0.000 0.678 249 F N 1.018 121.015 119.950 0.079 0.000 2.375 249 F HA 0.445 4.913 4.527 -0.099 0.000 0.333 249 F C 0.306 176.060 175.800 -0.076 0.000 1.104 249 F CA -0.706 57.300 58.000 0.010 0.000 1.149 249 F CB 0.627 39.577 39.000 -0.085 0.000 1.190 249 F HN 0.281 nan 8.300 nan 0.000 0.533 250 L N 3.382 124.672 121.223 0.112 0.000 2.257 250 L HA 0.745 5.023 4.340 -0.103 0.000 0.290 250 L C -0.441 176.342 176.870 -0.144 0.000 1.044 250 L CA -0.087 54.719 54.840 -0.057 0.000 0.810 250 L CB -0.068 41.971 42.059 -0.034 0.000 1.193 250 L HN 0.678 nan 8.230 nan 0.000 0.425 251 A N 3.260 125.914 122.820 -0.277 0.000 2.504 251 A HA 0.675 4.933 4.320 -0.103 0.000 0.285 251 A C 0.885 178.281 177.584 -0.314 0.000 1.261 251 A CA -0.148 51.710 52.037 -0.299 0.000 0.741 251 A CB 0.507 19.240 19.000 -0.445 0.000 1.327 251 A HN 0.800 nan 8.150 nan 0.000 0.441 252 G N -1.045 107.635 108.800 -0.199 0.000 2.498 252 G HA2 0.184 4.083 3.960 -0.103 0.000 0.219 252 G HA3 0.184 4.083 3.960 -0.103 0.000 0.219 252 G C 0.135 174.971 174.900 -0.106 0.000 1.119 252 G CA 1.523 46.555 45.100 -0.113 0.000 0.766 252 G HN 0.816 nan 8.290 nan 0.000 0.552 253 D N -2.432 117.863 120.400 -0.175 0.000 2.780 253 D HA 0.458 5.036 4.640 -0.103 0.000 0.242 253 D C 0.401 176.524 176.300 -0.296 0.000 1.135 253 D CA -0.858 53.066 54.000 -0.127 0.000 0.859 253 D CB 1.122 41.928 40.800 0.010 0.000 1.530 253 D HN -0.110 nan 8.370 nan 0.000 0.493 254 F N 1.292 121.117 119.950 -0.208 0.000 2.451 254 F HA 0.103 4.569 4.527 -0.102 0.000 0.299 254 F C 1.916 177.604 175.800 -0.187 0.000 1.101 254 F CA 0.532 58.429 58.000 -0.172 0.000 1.436 254 F CB -0.026 38.914 39.000 -0.100 0.000 1.074 254 F HN 0.283 nan 8.300 nan 0.000 0.553 255 R N -0.188 120.208 120.500 -0.173 0.000 2.317 255 R HA 0.255 4.533 4.340 -0.103 0.000 0.208 255 R C 2.181 178.450 176.300 -0.051 0.000 0.914 255 R CA 0.487 56.502 56.100 -0.142 0.000 1.060 255 R CB -0.330 29.742 30.300 -0.379 0.000 1.015 255 R HN 0.164 nan 8.270 nan 0.000 0.498 256 A N 0.957 123.703 122.820 -0.123 0.000 1.997 256 A HA -0.198 4.060 4.320 -0.103 0.000 0.221 256 A C 1.789 179.334 177.584 -0.065 0.000 1.172 256 A CA 1.868 53.775 52.037 -0.218 0.000 0.645 256 A CB -0.203 18.384 19.000 -0.688 0.000 0.813 256 A HN 0.226 nan 8.150 nan 0.000 0.454 257 S N -0.796 114.880 115.700 -0.040 0.000 2.572 257 S HA 0.065 4.473 4.470 -0.103 0.000 0.228 257 S C 1.418 175.809 174.600 -0.348 0.000 0.963 257 S CA 0.175 58.359 58.200 -0.026 0.000 0.939 257 S CB 0.180 63.452 63.200 0.120 0.000 0.804 257 S HN 0.659 nan 8.310 nan 0.000 0.480 258 E N 2.155 122.070 120.200 -0.475 0.000 2.219 258 E HA -0.201 4.088 4.350 -0.103 0.000 0.198 258 E C 0.332 176.704 176.600 -0.380 0.000 0.998 258 E CA 1.229 57.172 56.400 -0.761 0.000 0.818 258 E CB 0.167 29.680 29.700 -0.313 0.000 0.741 258 E HN 0.751 nan 8.360 nan 0.000 0.477 259 Q N -1.691 118.025 119.800 -0.140 0.000 2.479 259 Q HA 0.264 4.543 4.340 -0.103 0.000 0.276 259 Q C 0.447 176.441 176.000 -0.009 0.000 0.989 259 Q CA -0.342 55.472 55.803 0.020 0.000 0.864 259 Q CB 0.315 29.136 28.738 0.138 0.000 1.444 259 Q HN -0.016 nan 8.270 nan 0.000 0.388 260 I N 0.822 121.378 120.570 -0.023 0.000 2.423 260 I HA -0.221 3.888 4.170 -0.103 0.000 0.254 260 I C 0.470 176.580 176.117 -0.011 0.000 1.151 260 I CA 1.285 62.570 61.300 -0.026 0.000 1.421 260 I CB 0.200 38.150 38.000 -0.084 0.000 1.079 260 I HN 0.801 nan 8.210 nan 0.000 0.431 261 L N -0.255 120.963 121.223 -0.008 0.000 2.240 261 L HA -0.089 4.189 4.340 -0.103 0.000 0.211 261 L C 1.972 178.851 176.870 0.015 0.000 1.106 261 L CA 1.256 56.098 54.840 0.004 0.000 0.793 261 L CB -0.938 41.126 42.059 0.010 0.000 0.927 261 L HN 0.305 nan 8.230 nan 0.000 0.446 262 L N -0.574 120.657 121.223 0.014 0.000 2.179 262 L HA 0.080 4.358 4.340 -0.103 0.000 0.208 262 L C 2.368 179.302 176.870 0.106 0.000 1.096 262 L CA 1.680 56.536 54.840 0.027 0.000 0.779 262 L CB -0.708 41.359 42.059 0.014 0.000 0.922 262 L HN 0.126 nan 8.230 nan 0.000 0.443 263 A N -1.534 121.332 122.820 0.077 0.000 1.968 263 A HA -0.094 4.164 4.320 -0.103 0.000 0.217 263 A C 2.202 179.785 177.584 -0.002 0.000 1.169 263 A CA 1.806 53.884 52.037 0.067 0.000 0.638 263 A CB -0.980 18.096 19.000 0.127 0.000 0.812 263 A HN 0.456 nan 8.150 nan 0.000 0.446 264 T N 0.298 114.855 114.554 0.004 0.000 2.777 264 T HA -0.008 4.281 4.350 -0.103 0.000 0.266 264 T C 2.249 176.954 174.700 0.009 0.000 1.040 264 T CA 1.511 63.603 62.100 -0.013 0.000 1.141 264 T CB -0.388 68.479 68.868 -0.001 0.000 0.868 264 T HN 0.568 nan 8.240 nan 0.000 0.444 265 A N 1.335 124.180 122.820 0.042 0.000 1.877 265 A HA -0.191 4.067 4.320 -0.103 0.000 0.216 265 A C 2.122 179.704 177.584 -0.003 0.000 1.186 265 A CA 1.449 53.524 52.037 0.064 0.000 0.620 265 A CB -0.943 18.088 19.000 0.053 0.000 0.822 265 A HN 0.536 nan 8.150 nan 0.000 0.443 266 H N -0.241 118.794 119.070 -0.058 0.000 2.353 266 H HA -0.112 4.384 4.556 -0.100 0.000 0.298 266 H C 2.303 177.541 175.328 -0.150 0.000 1.103 266 H CA 2.077 58.060 56.048 -0.107 0.000 1.293 266 H CB -0.386 29.299 29.762 -0.129 0.000 1.372 266 H HN 0.492 nan 8.280 nan 0.000 0.501 267 T N 1.295 115.817 114.554 -0.054 0.000 2.746 267 T HA -0.116 4.172 4.350 -0.103 0.000 0.267 267 T C 2.220 176.846 174.700 -0.123 0.000 1.039 267 T CA 0.613 62.629 62.100 -0.139 0.000 1.142 267 T CB -0.321 68.445 68.868 -0.170 0.000 0.866 267 T HN 0.031 nan 8.240 nan 0.000 0.444 268 L N 0.774 121.939 121.223 -0.096 0.000 2.042 268 L HA 0.008 4.286 4.340 -0.103 0.000 0.210 268 L C 2.271 179.049 176.870 -0.153 0.000 1.076 268 L CA 1.455 56.219 54.840 -0.126 0.000 0.749 268 L CB -0.920 41.085 42.059 -0.090 0.000 0.893 268 L HN 0.297 nan 8.230 nan 0.000 0.432 269 L N -1.887 119.267 121.223 -0.115 0.000 2.027 269 L HA -0.205 4.073 4.340 -0.103 0.000 0.206 269 L C 2.465 179.252 176.870 -0.137 0.000 1.074 269 L CA 0.771 55.532 54.840 -0.132 0.000 0.745 269 L CB -0.659 41.335 42.059 -0.108 0.000 0.898 269 L HN 0.262 nan 8.230 nan 0.000 0.433 270 L N 0.247 121.390 121.223 -0.133 0.000 1.990 270 L HA -0.255 4.023 4.340 -0.103 0.000 0.213 270 L C 2.808 179.631 176.870 -0.080 0.000 1.072 270 L CA 1.805 56.571 54.840 -0.124 0.000 0.755 270 L CB -0.425 41.549 42.059 -0.141 0.000 0.889 270 L HN 0.081 nan 8.230 nan 0.000 0.432 271 R N -0.625 119.805 120.500 -0.116 0.000 2.103 271 R HA -0.244 4.035 4.340 -0.103 0.000 0.242 271 R C 2.271 178.498 176.300 -0.122 0.000 1.142 271 R CA 1.650 57.679 56.100 -0.118 0.000 0.960 271 R CB -0.494 29.714 30.300 -0.153 0.000 0.858 271 R HN 0.453 nan 8.270 nan 0.000 0.439 272 E N 0.044 120.147 120.200 -0.162 0.000 2.150 272 E HA -0.207 4.081 4.350 -0.103 0.000 0.193 272 E C 1.708 178.216 176.600 -0.153 0.000 0.985 272 E CA 1.479 57.752 56.400 -0.211 0.000 0.814 272 E CB -0.120 29.384 29.700 -0.327 0.000 0.752 272 E HN 0.441 nan 8.360 nan 0.000 0.466 273 H N -0.171 118.811 119.070 -0.147 0.000 2.321 273 H HA -0.023 4.474 4.556 -0.099 0.000 0.300 273 H C 1.669 176.958 175.328 -0.065 0.000 1.087 273 H CA 2.149 58.147 56.048 -0.083 0.000 1.319 273 H CB -0.057 29.689 29.762 -0.027 0.000 1.379 273 H HN 0.115 nan 8.280 nan 0.000 0.501 274 N N 0.366 119.075 118.700 0.015 0.000 2.084 274 N HA -0.149 4.529 4.740 -0.103 0.000 0.190 274 N C 2.062 177.513 175.510 -0.097 0.000 1.030 274 N CA 1.166 54.209 53.050 -0.012 0.000 0.849 274 N CB -0.435 38.078 38.487 0.043 0.000 1.012 274 N HN 0.389 nan 8.380 nan 0.000 0.423 275 R N 0.411 120.844 120.500 -0.112 0.000 2.097 275 R HA -0.116 4.162 4.340 -0.103 0.000 0.236 275 R C 1.823 178.026 176.300 -0.163 0.000 1.135 275 R CA 1.221 57.244 56.100 -0.128 0.000 0.934 275 R CB -0.448 29.763 30.300 -0.150 0.000 0.846 275 R HN 0.066 nan 8.270 nan 0.000 0.431 276 L N 0.691 121.783 121.223 -0.218 0.000 2.079 276 L HA -0.142 4.137 4.340 -0.103 0.000 0.210 276 L C 2.421 179.149 176.870 -0.237 0.000 1.081 276 L CA 2.085 56.771 54.840 -0.257 0.000 0.752 276 L CB -1.038 40.835 42.059 -0.311 0.000 0.896 276 L HN 0.359 nan 8.230 nan 0.000 0.433 277 A N -0.021 122.641 122.820 -0.262 0.000 1.873 277 A HA -0.188 4.070 4.320 -0.103 0.000 0.215 277 A C 2.272 179.803 177.584 -0.088 0.000 1.186 277 A CA 1.453 53.374 52.037 -0.193 0.000 0.616 277 A CB -0.427 18.442 19.000 -0.220 0.000 0.823 277 A HN 0.536 nan 8.150 nan 0.000 0.442 278 R N -0.587 119.866 120.500 -0.077 0.000 2.189 278 R HA -0.005 4.273 4.340 -0.103 0.000 0.223 278 R C 1.472 177.736 176.300 -0.060 0.000 1.092 278 R CA 1.162 57.234 56.100 -0.047 0.000 0.989 278 R CB -0.348 29.931 30.300 -0.035 0.000 0.876 278 R HN 0.405 nan 8.270 nan 0.000 0.457 279 E N 1.560 121.707 120.200 -0.088 0.000 2.046 279 E HA -0.054 4.234 4.350 -0.103 0.000 0.190 279 E C 2.167 178.710 176.600 -0.095 0.000 0.982 279 E CA 0.826 57.169 56.400 -0.094 0.000 0.800 279 E CB -0.099 29.527 29.700 -0.123 0.000 0.756 279 E HN 0.351 nan 8.360 nan 0.000 0.449 280 L N 0.967 122.134 121.223 -0.093 0.000 2.141 280 L HA -0.183 4.095 4.340 -0.103 0.000 0.209 280 L C 2.510 179.316 176.870 -0.106 0.000 1.094 280 L CA 0.977 55.770 54.840 -0.079 0.000 0.763 280 L CB -0.223 41.856 42.059 0.033 0.000 0.908 280 L HN 0.037 nan 8.230 nan 0.000 0.437 281 K N 0.942 121.313 120.400 -0.048 0.000 2.057 281 K HA -0.221 4.037 4.320 -0.103 0.000 0.206 281 K C 2.049 178.595 176.600 -0.090 0.000 1.050 281 K CA 1.548 57.810 56.287 -0.043 0.000 0.935 281 K CB -0.144 32.357 32.500 0.001 0.000 0.715 281 K HN -0.024 nan 8.250 nan 0.000 0.439 282 K N -0.285 120.069 120.400 -0.076 0.000 2.211 282 K HA -0.093 4.165 4.320 -0.103 0.000 0.204 282 K C 1.551 178.099 176.600 -0.087 0.000 1.047 282 K CA 1.401 57.648 56.287 -0.067 0.000 0.935 282 K CB 0.019 32.485 32.500 -0.057 0.000 0.728 282 K HN 0.188 nan 8.250 nan 0.000 0.452 283 L N 0.002 121.144 121.223 -0.136 0.000 2.515 283 L HA 0.078 4.356 4.340 -0.103 0.000 0.223 283 L C -0.098 176.628 176.870 -0.240 0.000 1.079 283 L CA 0.153 54.903 54.840 -0.149 0.000 0.857 283 L CB 0.419 42.399 42.059 -0.131 0.000 1.050 283 L HN 0.021 nan 8.230 nan 0.000 0.476 284 N N -0.665 117.794 118.700 -0.402 0.000 2.750 284 N HA 0.199 4.878 4.740 -0.103 0.000 0.253 284 N C -2.230 172.977 175.510 -0.505 0.000 1.408 284 N CA -0.881 51.758 53.050 -0.686 0.000 0.780 284 N CB 1.355 38.860 38.487 -1.638 0.000 1.191 284 N HN -0.167 nan 8.380 nan 0.000 0.511 285 P HA -0.155 nan 4.420 nan 0.000 0.219 285 P C 1.267 178.615 177.300 0.079 0.000 1.146 285 P CA 1.340 64.444 63.100 0.006 0.000 0.808 285 P CB 0.089 31.832 31.700 0.071 0.000 0.779 286 H N -3.801 115.289 119.070 0.034 0.000 2.502 286 H HA -0.023 4.473 4.556 -0.101 0.000 0.283 286 H C 0.353 175.834 175.328 0.254 0.000 1.015 286 H CA -0.055 56.065 56.048 0.119 0.000 1.298 286 H CB -1.337 28.493 29.762 0.114 0.000 1.411 286 H HN 0.090 nan 8.280 nan 0.000 0.556 287 W N 4.572 125.713 121.300 -0.265 0.000 2.343 287 W HA -0.032 4.558 4.660 -0.115 0.000 0.337 287 W C 0.681 177.178 176.519 -0.037 0.000 1.320 287 W CA -0.275 56.985 57.345 -0.142 0.000 1.290 287 W CB -0.344 29.016 29.460 -0.166 0.000 1.206 287 W HN 0.412 nan 8.180 nan 0.000 0.565 288 N N 0.935 119.723 118.700 0.146 0.000 2.374 288 N HA 0.403 5.081 4.740 -0.103 0.000 0.284 288 N C 1.311 176.858 175.510 0.062 0.000 1.280 288 N CA 0.131 53.232 53.050 0.085 0.000 0.963 288 N CB -0.361 38.153 38.487 0.045 0.000 1.141 288 N HN 0.328 nan 8.380 nan 0.000 0.565 289 G N -1.051 107.772 108.800 0.038 0.000 2.404 289 G HA2 -0.279 3.619 3.960 -0.103 0.000 0.215 289 G HA3 -0.279 3.619 3.960 -0.103 0.000 0.215 289 G C 1.299 176.209 174.900 0.016 0.000 1.174 289 G CA 0.861 45.982 45.100 0.035 0.000 0.780 289 G HN 0.657 nan 8.290 nan 0.000 0.537 290 E N 0.830 121.012 120.200 -0.029 0.000 2.033 290 E HA -0.185 4.103 4.350 -0.103 0.000 0.199 290 E C 2.346 178.891 176.600 -0.091 0.000 1.011 290 E CA 1.682 58.047 56.400 -0.058 0.000 0.815 290 E CB -0.300 29.360 29.700 -0.065 0.000 0.755 290 E HN 0.329 nan 8.360 nan 0.000 0.451 291 K N -0.465 119.838 120.400 -0.162 0.000 2.074 291 K HA -0.130 4.128 4.320 -0.103 0.000 0.209 291 K C 1.961 178.383 176.600 -0.298 0.000 1.048 291 K CA 1.201 57.276 56.287 -0.354 0.000 0.926 291 K CB -0.390 31.759 32.500 -0.585 0.000 0.713 291 K HN 0.137 nan 8.250 nan 0.000 0.444 292 L N 0.111 121.297 121.223 -0.062 0.000 2.056 292 L HA -0.156 4.123 4.340 -0.103 0.000 0.207 292 L C 2.236 179.107 176.870 0.002 0.000 1.078 292 L CA 1.768 56.642 54.840 0.057 0.000 0.749 292 L CB -1.353 40.776 42.059 0.117 0.000 0.901 292 L HN 0.314 nan 8.230 nan 0.000 0.433 293 Y N 0.759 121.004 120.300 -0.091 0.000 2.089 293 Y HA -0.272 4.222 4.550 -0.093 0.000 0.282 293 Y C 2.746 178.536 175.900 -0.184 0.000 1.139 293 Y CA 1.680 59.761 58.100 -0.032 0.000 1.123 293 Y CB -0.109 38.327 38.460 -0.039 0.000 0.980 293 Y HN 0.176 nan 8.280 nan 0.000 0.493 294 Q N 0.360 119.993 119.800 -0.278 0.000 2.096 294 Q HA -0.247 4.031 4.340 -0.103 0.000 0.204 294 Q C 2.177 177.775 176.000 -0.670 0.000 0.982 294 Q CA 2.033 57.398 55.803 -0.729 0.000 0.850 294 Q CB -0.492 27.396 28.738 -1.417 0.000 0.901 294 Q HN 0.548 nan 8.270 nan 0.000 0.422 295 E N 0.406 120.327 120.200 -0.464 0.000 2.072 295 E HA -0.076 4.213 4.350 -0.103 0.000 0.191 295 E C 1.812 178.358 176.600 -0.090 0.000 0.985 295 E CA 1.264 57.577 56.400 -0.147 0.000 0.801 295 E CB -0.246 29.437 29.700 -0.029 0.000 0.750 295 E HN 0.324 nan 8.360 nan 0.000 0.452 296 A N 0.833 123.544 122.820 -0.182 0.000 1.858 296 A HA -0.209 4.049 4.320 -0.103 0.000 0.216 296 A C 2.219 179.715 177.584 -0.147 0.000 1.190 296 A CA 1.946 53.843 52.037 -0.234 0.000 0.617 296 A CB -0.709 18.006 19.000 -0.476 0.000 0.827 296 A HN 0.271 nan 8.150 nan 0.000 0.443 297 R N -0.063 120.298 120.500 -0.232 0.000 2.140 297 R HA -0.244 4.035 4.340 -0.103 0.000 0.250 297 R C 2.180 178.386 176.300 -0.156 0.000 1.150 297 R CA 2.335 58.214 56.100 -0.368 0.000 0.966 297 R CB -0.323 29.355 30.300 -1.037 0.000 0.869 297 R HN 0.517 nan 8.270 nan 0.000 0.445 298 K N 0.077 120.415 120.400 -0.102 0.000 2.155 298 K HA -0.053 4.205 4.320 -0.103 0.000 0.203 298 K C 2.081 178.866 176.600 0.309 0.000 1.052 298 K CA 1.357 57.701 56.287 0.095 0.000 0.948 298 K CB -0.007 32.569 32.500 0.127 0.000 0.728 298 K HN 0.264 nan 8.250 nan 0.000 0.448 299 I N 0.863 121.557 120.570 0.207 0.000 2.179 299 I HA -0.292 3.816 4.170 -0.103 0.000 0.242 299 I C 2.261 178.437 176.117 0.098 0.000 1.088 299 I CA 0.782 62.151 61.300 0.115 0.000 1.357 299 I CB -0.194 37.707 38.000 -0.165 0.000 1.051 299 I HN 0.191 nan 8.210 nan 0.000 0.409 300 L N 1.079 122.359 121.223 0.094 0.000 2.131 300 L HA -0.102 4.176 4.340 -0.103 0.000 0.210 300 L C 2.317 179.348 176.870 0.269 0.000 1.092 300 L CA 1.994 56.931 54.840 0.162 0.000 0.759 300 L CB -0.912 41.260 42.059 0.188 0.000 0.903 300 L HN 0.187 nan 8.230 nan 0.000 0.435 301 G N -1.354 107.589 108.800 0.237 0.000 2.402 301 G HA2 -0.228 3.670 3.960 -0.103 0.000 0.216 301 G HA3 -0.228 3.670 3.960 -0.103 0.000 0.216 301 G C 1.594 176.614 174.900 0.199 0.000 1.162 301 G CA 0.612 45.853 45.100 0.235 0.000 0.777 301 G HN 0.566 nan 8.290 nan 0.000 0.539 302 A N 0.179 123.115 122.820 0.195 0.000 2.015 302 A HA 0.123 4.381 4.320 -0.103 0.000 0.219 302 A C 2.086 179.582 177.584 -0.147 0.000 1.163 302 A CA 1.412 53.466 52.037 0.028 0.000 0.646 302 A CB -0.445 18.596 19.000 0.068 0.000 0.806 302 A HN 0.435 nan 8.150 nan 0.000 0.448 303 F N 0.594 120.480 119.950 -0.107 0.000 2.084 303 F HA -0.083 4.339 4.527 -0.175 0.000 0.296 303 F C 1.903 177.728 175.800 0.042 0.000 1.111 303 F CA 1.672 59.614 58.000 -0.097 0.000 1.224 303 F CB -0.210 38.760 39.000 -0.050 0.000 0.991 303 F HN 0.156 nan 8.300 nan 0.000 0.471 304 I N 0.452 121.150 120.570 0.214 0.000 2.286 304 I HA -0.309 3.799 4.170 -0.103 0.000 0.248 304 I C 2.344 178.625 176.117 0.274 0.000 1.115 304 I CA 1.390 62.890 61.300 0.334 0.000 1.392 304 I CB -0.664 37.581 38.000 0.409 0.000 1.065 304 I HN 0.316 nan 8.210 nan 0.000 0.418 305 Q N 0.596 120.478 119.800 0.136 0.000 2.084 305 Q HA -0.176 4.102 4.340 -0.103 0.000 0.202 305 Q C 2.369 178.433 176.000 0.107 0.000 0.978 305 Q CA 1.478 57.371 55.803 0.149 0.000 0.844 305 Q CB -0.102 28.496 28.738 -0.235 0.000 0.898 305 Q HN 0.556 nan 8.270 nan 0.000 0.426 306 I N 0.666 121.085 120.570 -0.251 0.000 2.163 306 I HA -0.262 3.847 4.170 -0.103 0.000 0.240 306 I C 2.189 178.263 176.117 -0.072 0.000 1.081 306 I CA 0.804 61.933 61.300 -0.285 0.000 1.353 306 I CB -0.354 37.279 38.000 -0.611 0.000 1.054 306 I HN 0.202 nan 8.210 nan 0.000 0.407 307 I N 0.811 121.248 120.570 -0.221 0.000 2.208 307 I HA -0.264 3.845 4.170 -0.103 0.000 0.245 307 I C 2.621 178.788 176.117 0.083 0.000 1.097 307 I CA 1.829 63.003 61.300 -0.209 0.000 1.363 307 I CB -1.786 35.820 38.000 -0.657 0.000 1.051 307 I HN 0.283 nan 8.210 nan 0.000 0.413 308 T N 0.937 115.719 114.554 0.380 0.000 2.674 308 T HA -0.141 4.147 4.350 -0.103 0.000 0.265 308 T C 1.777 176.684 174.700 0.345 0.000 1.039 308 T CA 1.500 63.940 62.100 0.567 0.000 1.150 308 T CB -0.350 68.915 68.868 0.662 0.000 0.864 308 T HN 0.095 nan 8.240 nan 0.000 0.427 309 F N 0.716 120.820 119.950 0.256 0.000 2.335 309 F HA 0.245 4.709 4.527 -0.106 0.000 0.296 309 F C 2.541 178.447 175.800 0.178 0.000 1.091 309 F CA 0.429 58.569 58.000 0.233 0.000 1.399 309 F CB -0.145 39.106 39.000 0.418 0.000 1.067 309 F HN -0.051 nan 8.300 nan 0.000 0.520 310 R N 0.060 120.749 120.500 0.316 0.000 2.090 310 R HA -0.046 4.232 4.340 -0.103 0.000 0.219 310 R C 0.982 177.362 176.300 0.133 0.000 1.100 310 R CA 1.546 57.771 56.100 0.207 0.000 0.991 310 R CB -0.021 30.375 30.300 0.161 0.000 0.893 310 R HN 0.119 nan 8.270 nan 0.000 0.443 311 D N -1.155 119.321 120.400 0.126 0.000 2.423 311 D HA -0.046 4.532 4.640 -0.103 0.000 0.212 311 D C 0.992 177.291 176.300 -0.002 0.000 1.060 311 D CA 0.401 54.479 54.000 0.130 0.000 0.872 311 D CB 0.181 41.153 40.800 0.286 0.000 1.012 311 D HN 0.204 nan 8.370 nan 0.000 0.503 312 Y N 1.420 121.602 120.300 -0.196 0.000 2.314 312 Y HA 0.182 4.670 4.550 -0.104 0.000 0.294 312 Y C 2.033 177.846 175.900 -0.144 0.000 1.139 312 Y CA 0.616 58.535 58.100 -0.302 0.000 1.162 312 Y CB -0.292 38.064 38.460 -0.174 0.000 1.121 312 Y HN -0.247 nan 8.280 nan 0.000 0.529 313 L N 0.687 121.732 121.223 -0.297 0.000 2.083 313 L HA -0.118 4.160 4.340 -0.103 0.000 0.209 313 L C -0.729 175.964 176.870 -0.295 0.000 1.083 313 L CA 1.059 55.623 54.840 -0.461 0.000 0.752 313 L CB -1.693 40.023 42.059 -0.572 0.000 0.899 313 L HN 0.193 nan 8.230 nan 0.000 0.433 314 P HA -0.161 nan 4.420 nan 0.000 0.221 314 P C 1.293 178.519 177.300 -0.123 0.000 1.145 314 P CA 1.307 64.345 63.100 -0.103 0.000 0.795 314 P CB -0.027 31.647 31.700 -0.043 0.000 0.775 315 I N -6.113 114.357 120.570 -0.167 0.000 3.927 315 I HA 0.200 4.308 4.170 -0.103 0.000 0.332 315 I C 0.687 176.726 176.117 -0.131 0.000 1.485 315 I CA -0.049 61.154 61.300 -0.162 0.000 1.131 315 I CB 0.138 38.017 38.000 -0.201 0.000 1.092 315 I HN -0.248 nan 8.210 nan 0.000 0.410 316 V N 0.304 120.102 119.914 -0.194 0.000 2.840 316 V HA 0.070 4.129 4.120 -0.103 0.000 0.234 316 V C 1.994 177.967 176.094 -0.201 0.000 1.159 316 V CA 0.591 62.766 62.300 -0.209 0.000 1.194 316 V CB 0.254 31.820 31.823 -0.429 0.000 0.971 316 V HN 0.270 nan 8.190 nan 0.000 0.494 317 L N 0.791 121.905 121.223 -0.182 0.000 2.141 317 L HA 0.264 4.542 4.340 -0.103 0.000 0.209 317 L C 1.690 178.533 176.870 -0.046 0.000 1.094 317 L CA 1.917 56.704 54.840 -0.088 0.000 0.763 317 L CB -1.414 40.623 42.059 -0.036 0.000 0.908 317 L HN 0.550 nan 8.230 nan 0.000 0.437 318 G N -0.563 108.196 108.800 -0.068 0.000 2.574 318 G HA2 -0.408 3.491 3.960 -0.103 0.000 0.286 318 G HA3 -0.408 3.491 3.960 -0.103 0.000 0.286 318 G C 0.995 175.883 174.900 -0.022 0.000 1.212 318 G CA 0.921 45.992 45.100 -0.049 0.000 0.979 318 G HN 0.450 nan 8.290 nan 0.000 0.557 319 S N 0.313 116.004 115.700 -0.015 0.000 2.555 319 S HA 0.094 4.503 4.470 -0.103 0.000 0.230 319 S C 1.516 176.118 174.600 0.003 0.000 0.978 319 S CA 1.750 59.944 58.200 -0.010 0.000 0.934 319 S CB 0.175 63.366 63.200 -0.015 0.000 0.766 319 S HN 0.583 nan 8.310 nan 0.000 0.533 320 E N 0.690 120.913 120.200 0.039 0.000 2.442 320 E HA 0.107 4.395 4.350 -0.103 0.000 0.195 320 E C 1.528 178.205 176.600 0.129 0.000 1.030 320 E CA 0.169 56.626 56.400 0.094 0.000 0.869 320 E CB -0.349 29.495 29.700 0.240 0.000 0.857 320 E HN 0.512 nan 8.360 nan 0.000 0.505 321 M N 1.531 121.183 119.600 0.086 0.000 2.308 321 M HA -0.307 4.111 4.480 -0.103 0.000 0.257 321 M C 1.885 178.236 176.300 0.086 0.000 1.070 321 M CA 2.005 57.355 55.300 0.084 0.000 1.080 321 M CB -0.395 32.221 32.600 0.027 0.000 1.274 321 M HN -0.034 nan 8.290 nan 0.000 0.434 322 Q N -0.917 118.899 119.800 0.027 0.000 2.224 322 Q HA -0.195 4.083 4.340 -0.103 0.000 0.203 322 Q C 2.008 177.962 176.000 -0.076 0.000 0.970 322 Q CA 1.593 57.397 55.803 0.000 0.000 0.865 322 Q CB -0.327 28.404 28.738 -0.012 0.000 0.922 322 Q HN 0.635 nan 8.270 nan 0.000 0.445 323 K N -0.454 119.835 120.400 -0.185 0.000 2.365 323 K HA -0.152 4.107 4.320 -0.103 0.000 0.199 323 K C 0.736 176.940 176.600 -0.660 0.000 1.045 323 K CA 1.028 57.035 56.287 -0.465 0.000 0.962 323 K CB 0.155 32.276 32.500 -0.632 0.000 0.759 323 K HN 0.257 nan 8.250 nan 0.000 0.469 324 W N 0.021 121.329 121.300 0.014 0.000 3.178 324 W HA 0.331 4.928 4.660 -0.105 0.000 0.241 324 W C 0.181 176.730 176.519 0.050 0.000 1.122 324 W CA -0.588 56.772 57.345 0.026 0.000 1.595 324 W CB 0.711 30.195 29.460 0.038 0.000 0.918 324 W HN -0.232 nan 8.180 nan 0.000 0.700 325 I N 2.834 123.567 120.570 0.273 0.000 2.442 325 I HA 0.256 4.365 4.170 -0.103 0.000 0.279 325 I C -2.300 173.916 176.117 0.164 0.000 1.081 325 I CA -1.824 59.614 61.300 0.229 0.000 1.197 325 I CB 0.184 38.331 38.000 0.245 0.000 1.394 325 I HN -0.446 nan 8.210 nan 0.000 0.488 326 P HA 0.324 nan 4.420 nan 0.000 0.275 326 P C -2.448 174.927 177.300 0.125 0.000 1.266 326 P CA -1.401 61.752 63.100 0.088 0.000 0.793 326 P CB -0.370 31.358 31.700 0.046 0.000 1.074 327 P HA -0.055 nan 4.420 nan 0.000 0.265 327 P C -0.550 176.848 177.300 0.164 0.000 1.187 327 P CA 0.298 63.482 63.100 0.141 0.000 0.766 327 P CB -0.052 31.704 31.700 0.094 0.000 0.820 328 Y N 2.696 123.031 120.300 0.058 0.000 2.597 328 Y HA -0.034 4.457 4.550 -0.098 0.000 0.336 328 Y C 1.248 177.152 175.900 0.007 0.000 1.216 328 Y CA 0.862 58.971 58.100 0.015 0.000 1.463 328 Y CB 0.460 38.940 38.460 0.034 0.000 1.303 328 Y HN 0.418 nan 8.280 nan 0.000 0.576 329 Q N 3.735 123.172 119.800 -0.605 0.000 2.103 329 Q HA 0.300 4.578 4.340 -0.103 0.000 0.219 329 Q C 0.041 175.675 176.000 -0.610 0.000 0.784 329 Q CA 0.404 55.920 55.803 -0.478 0.000 1.014 329 Q CB 0.969 29.571 28.738 -0.227 0.000 1.183 329 Q HN 1.037 nan 8.270 nan 0.000 0.469 330 G N 1.265 109.349 108.800 -1.193 0.000 2.515 330 G HA2 -0.237 3.662 3.960 -0.103 0.000 0.686 330 G HA3 -0.237 3.662 3.960 -0.103 0.000 0.686 330 G C -1.287 173.490 174.900 -0.205 0.000 1.274 330 G CA -0.944 43.805 45.100 -0.585 0.000 0.874 330 G HN 0.145 nan 8.290 nan 0.000 0.631 331 Y N 1.789 122.061 120.300 -0.047 0.000 2.610 331 Y HA 0.480 4.969 4.550 -0.101 0.000 0.332 331 Y C 0.419 176.310 175.900 -0.015 0.000 1.201 331 Y CA -0.246 57.877 58.100 0.038 0.000 1.465 331 Y CB 0.848 39.331 38.460 0.037 0.000 1.283 331 Y HN 0.623 nan 8.280 nan 0.000 0.563 332 N N 5.919 124.354 118.700 -0.443 0.000 2.569 332 N HA 0.057 4.735 4.740 -0.103 0.000 0.254 332 N C 0.337 175.430 175.510 -0.696 0.000 1.004 332 N CA -0.313 52.461 53.050 -0.460 0.000 0.904 332 N CB 0.275 38.650 38.487 -0.186 0.000 1.165 332 N HN 0.953 nan 8.380 nan 0.000 0.513 333 N N 1.327 119.519 118.700 -0.847 0.000 2.519 333 N HA -0.102 4.576 4.740 -0.103 0.000 0.186 333 N C 0.369 175.770 175.510 -0.182 0.000 1.062 333 N CA 0.528 53.252 53.050 -0.544 0.000 0.910 333 N CB 0.233 38.541 38.487 -0.297 0.000 0.958 333 N HN 0.155 nan 8.380 nan 0.000 0.445 334 S N 0.152 115.758 115.700 -0.155 0.000 2.528 334 S HA 0.131 4.540 4.470 -0.103 0.000 0.219 334 S C 0.604 175.195 174.600 -0.015 0.000 0.985 334 S CA -0.364 57.801 58.200 -0.059 0.000 0.914 334 S CB 0.292 63.460 63.200 -0.054 0.000 0.776 334 S HN 0.118 nan 8.310 nan 0.000 0.526 335 V N 3.457 123.359 119.914 -0.020 0.000 2.508 335 V HA 0.116 4.174 4.120 -0.103 0.000 0.281 335 V C 0.087 176.234 176.094 0.088 0.000 1.041 335 V CA -0.674 61.647 62.300 0.035 0.000 1.016 335 V CB 0.926 32.774 31.823 0.041 0.000 0.984 335 V HN 0.240 nan 8.190 nan 0.000 0.478 336 D N 8.198 128.658 120.400 0.100 0.000 2.339 336 D HA 0.170 4.748 4.640 -0.103 0.000 0.256 336 D C -1.402 174.973 176.300 0.126 0.000 1.214 336 D CA -1.933 52.142 54.000 0.125 0.000 0.877 336 D CB 1.558 42.445 40.800 0.145 0.000 1.111 336 D HN 0.310 nan 8.370 nan 0.000 0.478 337 P HA 0.104 nan 4.420 nan 0.000 0.261 337 P C -0.089 177.147 177.300 -0.106 0.000 1.352 337 P CA -0.175 62.942 63.100 0.028 0.000 0.891 337 P CB 0.312 32.065 31.700 0.088 0.000 1.383 338 R N 0.491 120.971 120.500 -0.033 0.000 2.543 338 R HA 0.264 4.542 4.340 -0.103 0.000 0.277 338 R C 0.561 176.805 176.300 -0.095 0.000 1.074 338 R CA -0.662 55.395 56.100 -0.072 0.000 1.076 338 R CB 0.496 30.795 30.300 -0.003 0.000 0.993 338 R HN 0.021 nan 8.270 nan 0.000 0.459 339 I N 2.704 123.181 120.570 -0.154 0.000 2.471 339 I HA -0.035 4.073 4.170 -0.103 0.000 0.286 339 I C 1.053 177.026 176.117 -0.240 0.000 1.079 339 I CA 0.290 61.456 61.300 -0.224 0.000 1.398 339 I CB 0.547 38.466 38.000 -0.134 0.000 1.403 339 I HN 0.700 nan 8.210 nan 0.000 0.530 340 S N 5.471 120.884 115.700 -0.479 0.000 2.593 340 S HA 0.103 4.511 4.470 -0.103 0.000 0.269 340 S C 1.127 175.509 174.600 -0.363 0.000 1.334 340 S CA -0.524 57.249 58.200 -0.712 0.000 1.015 340 S CB 1.181 63.225 63.200 -1.926 0.000 0.912 340 S HN 0.649 nan 8.310 nan 0.000 0.541 341 N N 0.669 119.233 118.700 -0.227 0.000 2.120 341 N HA -0.132 4.547 4.740 -0.103 0.000 0.188 341 N C 1.663 177.181 175.510 0.013 0.000 1.024 341 N CA 1.472 54.522 53.050 -0.001 0.000 0.852 341 N CB -0.602 37.973 38.487 0.147 0.000 1.003 341 N HN 0.565 nan 8.380 nan 0.000 0.424 342 V N 0.763 120.606 119.914 -0.119 0.000 2.759 342 V HA -0.140 3.918 4.120 -0.103 0.000 0.256 342 V C 1.990 177.974 176.094 -0.182 0.000 1.080 342 V CA 1.123 63.330 62.300 -0.154 0.000 1.101 342 V CB -0.809 30.604 31.823 -0.683 0.000 0.698 342 V HN 0.253 nan 8.190 nan 0.000 0.477 343 F N 2.177 121.885 119.950 -0.404 0.000 2.134 343 F HA -0.179 4.285 4.527 -0.104 0.000 0.299 343 F C 2.660 178.355 175.800 -0.176 0.000 1.097 343 F CA 2.375 60.191 58.000 -0.307 0.000 1.264 343 F CB -0.908 37.861 39.000 -0.384 0.000 1.001 343 F HN 0.382 nan 8.300 nan 0.000 0.479 344 T N -2.151 112.235 114.554 -0.281 0.000 2.946 344 T HA -0.230 4.058 4.350 -0.103 0.000 0.271 344 T C 1.676 175.977 174.700 -0.664 0.000 1.104 344 T CA 1.613 63.430 62.100 -0.471 0.000 1.114 344 T CB -1.107 67.469 68.868 -0.488 0.000 0.867 344 T HN 0.350 nan 8.240 nan 0.000 0.513 345 F N 0.729 120.557 119.950 -0.203 0.000 2.559 345 F HA 0.552 5.018 4.527 -0.102 0.000 0.286 345 F C 2.790 178.571 175.800 -0.032 0.000 1.108 345 F CA 0.013 57.950 58.000 -0.105 0.000 1.436 345 F CB -0.368 38.591 39.000 -0.068 0.000 1.130 345 F HN 0.188 nan 8.300 nan 0.000 0.584 346 A N 0.066 122.882 122.820 -0.005 0.000 1.898 346 A HA -0.208 4.050 4.320 -0.103 0.000 0.216 346 A C 1.907 179.547 177.584 0.093 0.000 1.181 346 A CA 1.163 53.208 52.037 0.012 0.000 0.620 346 A CB -1.098 17.852 19.000 -0.084 0.000 0.819 346 A HN 0.358 nan 8.150 nan 0.000 0.442 347 F N 0.863 120.551 119.950 -0.437 0.000 2.641 347 F HA 0.044 4.507 4.527 -0.106 0.000 0.298 347 F C 1.834 177.340 175.800 -0.490 0.000 1.146 347 F CA 0.309 58.044 58.000 -0.441 0.000 1.464 347 F CB -0.441 38.087 39.000 -0.787 0.000 1.101 347 F HN 0.205 nan 8.300 nan 0.000 0.585 348 R N -0.143 120.277 120.500 -0.133 0.000 2.328 348 R HA -0.099 4.180 4.340 -0.103 0.000 0.200 348 R C 1.828 178.069 176.300 -0.099 0.000 0.983 348 R CA 0.401 56.304 56.100 -0.329 0.000 1.062 348 R CB -0.769 29.431 30.300 -0.167 0.000 0.956 348 R HN 0.385 nan 8.270 nan 0.000 0.479 349 F N -1.501 118.500 119.950 0.085 0.000 2.333 349 F HA 0.069 4.533 4.527 -0.105 0.000 0.300 349 F C 1.884 177.734 175.800 0.083 0.000 1.083 349 F CA 0.732 58.783 58.000 0.086 0.000 1.395 349 F CB -0.884 38.161 39.000 0.074 0.000 1.056 349 F HN -0.139 nan 8.300 nan 0.000 0.529 350 G N -0.081 108.289 108.800 -0.716 0.000 2.448 350 G HA2 -0.241 3.658 3.960 -0.103 0.000 0.219 350 G HA3 -0.241 3.658 3.960 -0.103 0.000 0.219 350 G C 1.250 176.140 174.900 -0.017 0.000 1.127 350 G CA 0.975 45.803 45.100 -0.455 0.000 0.766 350 G HN 0.623 nan 8.290 nan 0.000 0.552 351 H N -0.367 118.729 119.070 0.044 0.000 2.489 351 H HA 0.091 4.585 4.556 -0.103 0.000 0.293 351 H C 2.144 177.599 175.328 0.212 0.000 1.066 351 H CA 0.605 56.740 56.048 0.145 0.000 1.305 351 H CB 0.021 29.920 29.762 0.229 0.000 1.386 351 H HN 0.356 nan 8.280 nan 0.000 0.551 352 M N 0.102 119.904 119.600 0.335 0.000 2.494 352 M HA 0.021 4.440 4.480 -0.103 0.000 0.232 352 M C 0.526 176.971 176.300 0.242 0.000 1.137 352 M CA 0.694 56.162 55.300 0.279 0.000 1.012 352 M CB 0.546 33.277 32.600 0.217 0.000 1.567 352 M HN 0.248 nan 8.290 nan 0.000 0.486 353 E N 0.069 120.411 120.200 0.237 0.000 2.526 353 E HA 0.144 4.432 4.350 -0.103 0.000 0.208 353 E C -0.308 176.416 176.600 0.206 0.000 0.997 353 E CA -0.131 56.409 56.400 0.232 0.000 0.961 353 E CB 1.115 30.968 29.700 0.256 0.000 1.030 353 E HN 0.139 nan 8.360 nan 0.000 0.483 354 V N 4.867 124.902 119.914 0.201 0.000 2.385 354 V HA 0.167 4.225 4.120 -0.103 0.000 0.269 354 V C -1.818 174.389 176.094 0.188 0.000 1.043 354 V CA -1.558 60.851 62.300 0.181 0.000 0.906 354 V CB 0.595 32.527 31.823 0.182 0.000 0.995 354 V HN 0.067 nan 8.190 nan 0.000 0.467 355 P HA 0.165 nan 4.420 nan 0.000 0.275 355 P C 0.680 178.064 177.300 0.140 0.000 1.266 355 P CA -0.378 62.818 63.100 0.159 0.000 0.793 355 P CB 0.908 32.690 31.700 0.137 0.000 1.074 356 S N -1.836 113.944 115.700 0.134 0.000 2.561 356 S HA 0.046 4.455 4.470 -0.103 0.000 0.225 356 S C 0.888 175.525 174.600 0.061 0.000 0.977 356 S CA 0.465 58.728 58.200 0.105 0.000 0.926 356 S CB -1.107 62.157 63.200 0.106 0.000 0.769 356 S HN 0.769 nan 8.310 nan 0.000 0.533 357 T N -1.678 112.910 114.554 0.055 0.000 2.864 357 T HA 0.724 5.012 4.350 -0.103 0.000 0.299 357 T C -1.093 173.618 174.700 0.017 0.000 1.166 357 T CA -0.832 61.281 62.100 0.021 0.000 1.007 357 T CB 1.833 70.718 68.868 0.028 0.000 1.219 357 T HN -0.022 nan 8.240 nan 0.000 0.506 358 V N 1.419 121.325 119.914 -0.012 0.000 2.588 358 V HA 0.688 4.746 4.120 -0.103 0.000 0.304 358 V C -0.201 175.886 176.094 -0.013 0.000 1.042 358 V CA -0.684 61.608 62.300 -0.013 0.000 0.877 358 V CB 1.913 33.709 31.823 -0.045 0.000 0.996 358 V HN 1.129 nan 8.190 nan 0.000 0.425 359 S N 3.450 119.152 115.700 0.004 0.000 2.664 359 S HA 0.816 5.224 4.470 -0.103 0.000 0.304 359 S C -0.554 174.037 174.600 -0.015 0.000 1.099 359 S CA -0.865 57.342 58.200 0.011 0.000 1.003 359 S CB 1.779 65.001 63.200 0.036 0.000 1.092 359 S HN 0.693 nan 8.310 nan 0.000 0.525 360 R N 1.012 121.512 120.500 -0.001 0.000 2.561 360 R HA 0.640 4.918 4.340 -0.103 0.000 0.297 360 R C -1.260 175.035 176.300 -0.007 0.000 0.969 360 R CA -0.320 55.742 56.100 -0.064 0.000 0.879 360 R CB 0.980 31.230 30.300 -0.082 0.000 1.178 360 R HN 0.445 nan 8.270 nan 0.000 0.445 361 L N 2.464 123.609 121.223 -0.130 0.000 2.346 361 L HA 0.499 4.777 4.340 -0.103 0.000 0.276 361 L C -0.016 176.749 176.870 -0.176 0.000 1.006 361 L CA -1.248 53.517 54.840 -0.127 0.000 0.817 361 L CB 1.690 43.590 42.059 -0.264 0.000 1.272 361 L HN 0.686 nan 8.230 nan 0.000 0.421 362 D N 0.790 121.209 120.400 0.032 0.000 2.289 362 D HA -0.021 4.557 4.640 -0.103 0.000 0.266 362 D C 0.681 176.887 176.300 -0.157 0.000 1.243 362 D CA -0.181 53.892 54.000 0.122 0.000 1.019 362 D CB 0.440 41.395 40.800 0.258 0.000 1.126 362 D HN 0.558 nan 8.370 nan 0.000 0.541 363 E N -1.268 118.880 120.200 -0.087 0.000 2.409 363 E HA -0.080 4.209 4.350 -0.103 0.000 0.198 363 E C 0.810 177.325 176.600 -0.141 0.000 1.024 363 E CA 0.509 56.823 56.400 -0.143 0.000 0.861 363 E CB -0.414 29.257 29.700 -0.049 0.000 0.788 363 E HN 0.423 nan 8.360 nan 0.000 0.521 364 N N -0.264 118.371 118.700 -0.108 0.000 2.230 364 N HA 0.039 4.717 4.740 -0.103 0.000 0.202 364 N C -0.830 174.571 175.510 -0.182 0.000 1.119 364 N CA -0.135 52.875 53.050 -0.066 0.000 0.851 364 N CB 0.406 38.919 38.487 0.044 0.000 0.990 364 N HN 0.069 nan 8.380 nan 0.000 0.497 365 Y N 0.407 120.453 120.300 -0.423 0.000 3.661 365 Y HA -0.227 4.260 4.550 -0.105 0.000 0.224 365 Y C -0.410 175.385 175.900 -0.175 0.000 1.342 365 Y CA 0.189 58.039 58.100 -0.416 0.000 1.723 365 Y CB -1.680 36.269 38.460 -0.851 0.000 1.546 365 Y HN 0.184 nan 8.280 nan 0.000 0.631 366 Q N 0.409 120.198 119.800 -0.019 0.000 2.351 366 Q HA 0.488 4.766 4.340 -0.103 0.000 0.273 366 Q C -2.457 173.573 176.000 0.051 0.000 1.077 366 Q CA -2.369 53.455 55.803 0.035 0.000 0.843 366 Q CB 1.213 29.974 28.738 0.038 0.000 1.367 366 Q HN -0.060 nan 8.270 nan 0.000 0.449 367 P HA -0.125 nan 4.420 nan 0.000 0.258 367 P C -0.737 176.641 177.300 0.130 0.000 1.172 367 P CA 0.456 63.608 63.100 0.088 0.000 0.762 367 P CB 0.154 31.890 31.700 0.059 0.000 0.764 368 W N 5.376 126.649 121.300 -0.045 0.000 2.342 368 W HA 0.469 5.069 4.660 -0.100 0.000 0.310 368 W C 0.511 177.016 176.519 -0.024 0.000 1.128 368 W CA 1.464 58.783 57.345 -0.043 0.000 1.322 368 W CB 0.435 29.860 29.460 -0.058 0.000 1.251 368 W HN 0.888 nan 8.180 nan 0.000 0.439 369 G N 5.946 114.561 108.800 -0.310 0.000 2.757 369 G HA2 -0.249 3.649 3.960 -0.103 0.000 0.638 369 G HA3 -0.249 3.649 3.960 -0.103 0.000 0.638 369 G C -1.745 173.090 174.900 -0.109 0.000 1.344 369 G CA -0.430 44.481 45.100 -0.316 0.000 0.855 369 G HN 0.401 nan 8.290 nan 0.000 0.537 370 P HA 0.100 nan 4.420 nan 0.000 0.216 370 P C 0.609 177.908 177.300 -0.001 0.000 1.154 370 P CA 1.139 64.217 63.100 -0.035 0.000 0.857 370 P CB 0.183 31.860 31.700 -0.038 0.000 0.787 371 E N 0.356 120.562 120.200 0.010 0.000 2.232 371 E HA 0.356 4.644 4.350 -0.103 0.000 0.296 371 E C 0.952 177.586 176.600 0.056 0.000 1.372 371 E CA -0.353 56.064 56.400 0.030 0.000 1.527 371 E CB 0.097 29.816 29.700 0.033 0.000 1.424 371 E HN 0.191 nan 8.360 nan 0.000 0.485 372 A N 2.073 124.932 122.820 0.064 0.000 2.021 372 A HA -0.094 4.165 4.320 -0.103 0.000 0.216 372 A C 1.144 178.767 177.584 0.065 0.000 1.163 372 A CA 0.465 52.564 52.037 0.104 0.000 0.676 372 A CB 0.120 19.188 19.000 0.112 0.000 0.818 372 A HN 0.395 nan 8.150 nan 0.000 0.453 373 E N 0.478 120.702 120.200 0.039 0.000 2.081 373 E HA 0.528 4.817 4.350 -0.103 0.000 0.276 373 E C -1.192 175.408 176.600 -0.001 0.000 0.950 373 E CA -0.399 56.014 56.400 0.022 0.000 0.776 373 E CB 0.410 30.127 29.700 0.029 0.000 1.094 373 E HN 0.395 nan 8.360 nan 0.000 0.402 374 L N 5.620 126.826 121.223 -0.029 0.000 2.344 374 L HA 0.540 4.818 4.340 -0.103 0.000 0.272 374 L C -2.186 174.630 176.870 -0.090 0.000 1.035 374 L CA -2.504 52.293 54.840 -0.070 0.000 0.807 374 L CB 1.591 43.584 42.059 -0.110 0.000 1.237 374 L HN 0.491 nan 8.230 nan 0.000 0.442 375 P HA 0.091 nan 4.420 nan 0.000 0.280 375 P C 0.719 177.885 177.300 -0.223 0.000 1.244 375 P CA -0.402 62.625 63.100 -0.122 0.000 0.784 375 P CB 0.992 32.624 31.700 -0.113 0.000 0.913 376 L N 3.931 125.061 121.223 -0.154 0.000 1.997 376 L HA -0.271 4.008 4.340 -0.103 0.000 0.216 376 L C 2.338 178.837 176.870 -0.620 0.000 1.074 376 L CA 2.120 56.793 54.840 -0.278 0.000 0.763 376 L CB -0.788 41.196 42.059 -0.125 0.000 0.890 376 L HN 0.685 nan 8.230 nan 0.000 0.434 377 H N -1.050 117.724 119.070 -0.494 0.000 2.492 377 H HA -0.165 4.329 4.556 -0.103 0.000 0.296 377 H C 1.710 176.869 175.328 -0.281 0.000 1.095 377 H CA 1.695 57.429 56.048 -0.523 0.000 1.281 377 H CB -0.743 29.069 29.762 0.084 0.000 1.374 377 H HN 0.515 nan 8.280 nan 0.000 0.545 378 T N -0.967 113.170 114.554 -0.696 0.000 3.160 378 T HA 0.122 4.410 4.350 -0.103 0.000 0.257 378 T C 1.702 176.252 174.700 -0.250 0.000 1.147 378 T CA 0.282 62.129 62.100 -0.421 0.000 1.064 378 T CB -0.320 68.316 68.868 -0.387 0.000 0.949 378 T HN 0.390 nan 8.240 nan 0.000 0.526 379 L N -0.428 120.585 121.223 -0.351 0.000 2.808 379 L HA 0.472 4.750 4.340 -0.103 0.000 0.246 379 L C -0.452 176.353 176.870 -0.109 0.000 1.153 379 L CA -0.680 54.011 54.840 -0.248 0.000 0.956 379 L CB -0.001 41.903 42.059 -0.258 0.000 1.270 379 L HN 0.117 nan 8.230 nan 0.000 0.528 380 F N 0.493 120.484 119.950 0.068 0.000 2.472 380 F HA 0.258 4.723 4.527 -0.104 0.000 0.364 380 F C 0.668 176.532 175.800 0.106 0.000 1.090 380 F CA -0.805 57.225 58.000 0.050 0.000 1.188 380 F CB -0.148 38.991 39.000 0.232 0.000 1.105 380 F HN -0.034 nan 8.300 nan 0.000 0.536 381 F N 0.623 120.704 119.950 0.219 0.000 3.074 381 F HA -0.310 4.156 4.527 -0.102 0.000 0.289 381 F C 0.537 176.363 175.800 0.044 0.000 0.863 381 F CA 0.139 58.209 58.000 0.116 0.000 1.121 381 F CB -1.415 37.664 39.000 0.132 0.000 1.169 381 F HN 0.502 nan 8.300 nan 0.000 0.570 382 N N 0.762 119.520 118.700 0.097 0.000 2.527 382 N HA 0.251 4.929 4.740 -0.103 0.000 0.236 382 N C 1.017 176.487 175.510 -0.067 0.000 0.999 382 N CA 0.778 53.819 53.050 -0.014 0.000 0.935 382 N CB 1.016 39.406 38.487 -0.163 0.000 1.132 382 N HN 0.306 nan 8.380 nan 0.000 0.511 383 T N -0.231 114.305 114.554 -0.030 0.000 3.015 383 T HA 0.013 4.301 4.350 -0.103 0.000 0.250 383 T C 1.859 176.554 174.700 -0.009 0.000 1.057 383 T CA -0.398 61.661 62.100 -0.068 0.000 1.066 383 T CB -0.327 68.311 68.868 -0.384 0.000 0.959 383 T HN 0.646 nan 8.240 nan 0.000 0.488 384 W N 2.348 123.618 121.300 -0.050 0.000 2.374 384 W HA 0.023 4.622 4.660 -0.102 0.000 0.288 384 W C 1.424 177.950 176.519 0.011 0.000 1.218 384 W CA 0.111 57.440 57.345 -0.027 0.000 1.245 384 W CB -0.669 28.767 29.460 -0.040 0.000 1.126 384 W HN 0.062 nan 8.180 nan 0.000 0.545 385 R N 1.003 121.093 120.500 -0.683 0.000 2.237 385 R HA -0.014 4.264 4.340 -0.103 0.000 0.219 385 R C 2.000 178.169 176.300 -0.218 0.000 1.080 385 R CA 1.012 56.700 56.100 -0.686 0.000 0.995 385 R CB -0.462 29.346 30.300 -0.821 0.000 0.875 385 R HN 0.433 nan 8.270 nan 0.000 0.462 386 I N -0.036 120.472 120.570 -0.104 0.000 2.368 386 I HA -0.169 3.939 4.170 -0.103 0.000 0.238 386 I C 1.985 178.135 176.117 0.056 0.000 1.076 386 I CA 0.461 61.752 61.300 -0.017 0.000 1.397 386 I CB -0.219 37.795 38.000 0.023 0.000 1.141 386 I HN -0.081 nan 8.210 nan 0.000 0.430 387 I N 1.308 121.901 120.570 0.039 0.000 2.163 387 I HA -0.277 3.831 4.170 -0.103 0.000 0.243 387 I C 1.963 178.191 176.117 0.185 0.000 1.085 387 I CA 1.946 63.293 61.300 0.078 0.000 1.347 387 I CB -1.111 36.951 38.000 0.104 0.000 1.044 387 I HN 0.279 nan 8.210 nan 0.000 0.408 388 K N -0.484 120.052 120.400 0.227 0.000 2.358 388 K HA 0.037 4.295 4.320 -0.103 0.000 0.200 388 K C 0.066 176.837 176.600 0.285 0.000 1.030 388 K CA 0.087 56.532 56.287 0.264 0.000 1.097 388 K CB 0.548 33.231 32.500 0.305 0.000 0.862 388 K HN 0.029 nan 8.250 nan 0.000 0.534 389 D N -0.001 120.541 120.400 0.237 0.000 2.957 389 D HA 0.182 4.760 4.640 -0.103 0.000 0.352 389 D C 0.329 176.793 176.300 0.273 0.000 1.352 389 D CA 0.127 54.306 54.000 0.298 0.000 0.831 389 D CB 0.595 41.511 40.800 0.193 0.000 1.147 389 D HN 0.268 nan 8.370 nan 0.000 0.467 390 G N -0.332 108.614 108.800 0.243 0.000 2.184 390 G HA2 0.087 3.985 3.960 -0.103 0.000 0.206 390 G HA3 0.087 3.985 3.960 -0.103 0.000 0.206 390 G C 0.896 175.765 174.900 -0.051 0.000 0.995 390 G CA 0.077 45.201 45.100 0.039 0.000 0.651 390 G HN 1.081 nan 8.290 nan 0.000 0.511 391 G N -0.540 108.289 108.800 0.049 0.000 2.693 391 G HA2 0.072 3.970 3.960 -0.103 0.000 0.226 391 G HA3 0.072 3.970 3.960 -0.103 0.000 0.226 391 G C 0.822 175.719 174.900 -0.004 0.000 1.354 391 G CA 0.954 46.118 45.100 0.107 0.000 0.873 391 G HN 1.771 nan 8.290 nan 0.000 0.562 392 I N -2.984 117.592 120.570 0.010 0.000 3.645 392 I HA 0.337 4.445 4.170 -0.103 0.000 0.300 392 I C 1.648 177.700 176.117 -0.109 0.000 1.260 392 I CA 1.573 62.843 61.300 -0.051 0.000 1.365 392 I CB -0.024 37.963 38.000 -0.021 0.000 1.077 392 I HN 0.305 nan 8.210 nan 0.000 0.439 393 D N 2.463 122.794 120.400 -0.115 0.000 2.116 393 D HA -0.129 4.449 4.640 -0.103 0.000 0.193 393 D C -0.251 175.907 176.300 -0.236 0.000 0.998 393 D CA 1.907 55.820 54.000 -0.145 0.000 0.836 393 D CB -1.724 39.012 40.800 -0.106 0.000 0.951 393 D HN 0.319 nan 8.370 nan 0.000 0.449 394 P HA -0.056 nan 4.420 nan 0.000 0.218 394 P C 1.578 178.700 177.300 -0.297 0.000 1.149 394 P CA 0.809 63.625 63.100 -0.474 0.000 0.817 394 P CB 0.045 31.213 31.700 -0.888 0.000 0.785 395 L N -1.589 119.500 121.223 -0.224 0.000 2.109 395 L HA -0.096 4.182 4.340 -0.103 0.000 0.207 395 L C 2.251 179.083 176.870 -0.063 0.000 1.086 395 L CA 1.020 55.783 54.840 -0.127 0.000 0.760 395 L CB -1.015 40.982 42.059 -0.103 0.000 0.910 395 L HN -0.154 nan 8.230 nan 0.000 0.437 396 V N -0.136 119.744 119.914 -0.057 0.000 2.407 396 V HA -0.248 3.810 4.120 -0.103 0.000 0.248 396 V C 2.563 178.684 176.094 0.045 0.000 1.055 396 V CA 1.609 63.917 62.300 0.014 0.000 1.049 396 V CB -0.738 31.090 31.823 0.009 0.000 0.662 396 V HN 0.415 nan 8.190 nan 0.000 0.455 397 R N 0.356 120.830 120.500 -0.044 0.000 2.115 397 R HA -0.065 4.213 4.340 -0.103 0.000 0.230 397 R C 2.477 178.836 176.300 0.098 0.000 1.111 397 R CA 1.312 57.392 56.100 -0.034 0.000 0.976 397 R CB -0.680 29.325 30.300 -0.492 0.000 0.870 397 R HN 0.594 nan 8.270 nan 0.000 0.445 398 G N 1.025 109.837 108.800 0.020 0.000 2.408 398 G HA2 -0.192 3.706 3.960 -0.103 0.000 0.217 398 G HA3 -0.192 3.706 3.960 -0.103 0.000 0.217 398 G C 1.440 176.406 174.900 0.111 0.000 1.150 398 G CA 0.199 45.337 45.100 0.063 0.000 0.776 398 G HN 0.124 nan 8.290 nan 0.000 0.542 399 L N -0.159 121.125 121.223 0.101 0.000 2.083 399 L HA 0.035 4.313 4.340 -0.103 0.000 0.209 399 L C 2.734 179.685 176.870 0.136 0.000 1.083 399 L CA 0.630 55.535 54.840 0.107 0.000 0.752 399 L CB -0.195 41.919 42.059 0.091 0.000 0.899 399 L HN 0.210 nan 8.230 nan 0.000 0.433 400 L N -1.290 120.055 121.223 0.203 0.000 2.270 400 L HA 0.001 4.279 4.340 -0.103 0.000 0.210 400 L C 2.458 179.527 176.870 0.332 0.000 1.104 400 L CA 0.721 55.706 54.840 0.242 0.000 0.804 400 L CB -0.450 41.825 42.059 0.358 0.000 0.937 400 L HN 0.160 nan 8.230 nan 0.000 0.450 401 A N -1.348 121.691 122.820 0.366 0.000 2.140 401 A HA 0.138 4.396 4.320 -0.103 0.000 0.209 401 A C 1.039 178.755 177.584 0.219 0.000 1.181 401 A CA 0.226 52.468 52.037 0.341 0.000 0.824 401 A CB 0.246 19.464 19.000 0.363 0.000 0.879 401 A HN -0.023 nan 8.150 nan 0.000 0.480 402 K N 0.846 121.353 120.400 0.178 0.000 2.109 402 K HA 0.512 4.770 4.320 -0.103 0.000 0.243 402 K C -0.566 176.118 176.600 0.140 0.000 1.006 402 K CA -0.232 56.140 56.287 0.141 0.000 0.917 402 K CB 0.756 33.327 32.500 0.118 0.000 1.081 402 K HN 0.210 nan 8.250 nan 0.000 0.468 403 K N 0.261 120.738 120.400 0.128 0.000 2.139 403 K HA 0.359 4.617 4.320 -0.103 0.000 0.243 403 K C 0.150 176.842 176.600 0.153 0.000 0.983 403 K CA -0.555 55.812 56.287 0.133 0.000 0.890 403 K CB 1.392 33.958 32.500 0.109 0.000 1.090 403 K HN 0.370 nan 8.250 nan 0.000 0.445 404 S N 0.659 116.472 115.700 0.189 0.000 2.634 404 S HA 0.112 4.520 4.470 -0.103 0.000 0.261 404 S C -0.274 174.439 174.600 0.188 0.000 1.271 404 S CA -0.530 57.806 58.200 0.227 0.000 0.985 404 S CB 0.598 64.012 63.200 0.357 0.000 0.968 404 S HN 0.420 nan 8.310 nan 0.000 0.568 405 K N 1.100 121.617 120.400 0.195 0.000 2.172 405 K HA 0.387 4.645 4.320 -0.103 0.000 0.276 405 K C -0.881 175.821 176.600 0.170 0.000 1.013 405 K CA -0.604 55.783 56.287 0.167 0.000 0.913 405 K CB 0.601 33.209 32.500 0.179 0.000 1.055 405 K HN 0.383 nan 8.250 nan 0.000 0.461 406 L N 4.467 125.762 121.223 0.120 0.000 2.371 406 L HA 0.234 4.512 4.340 -0.103 0.000 0.272 406 L C -0.064 176.858 176.870 0.086 0.000 1.124 406 L CA -0.151 54.751 54.840 0.104 0.000 0.816 406 L CB 1.108 43.202 42.059 0.057 0.000 1.129 406 L HN 0.745 nan 8.230 nan 0.000 0.448 407 M N 5.550 125.210 119.600 0.100 0.000 2.228 407 M HA 0.172 4.591 4.480 -0.103 0.000 0.351 407 M C -0.816 175.495 176.300 0.018 0.000 1.233 407 M CA 0.553 55.897 55.300 0.075 0.000 1.129 407 M CB -0.030 32.624 32.600 0.090 0.000 1.604 407 M HN 0.804 nan 8.290 nan 0.000 0.457 408 N N 3.877 122.566 118.700 -0.018 0.000 2.369 408 N HA 0.184 4.862 4.740 -0.103 0.000 0.287 408 N C -0.132 175.345 175.510 -0.056 0.000 1.067 408 N CA -0.194 52.826 53.050 -0.050 0.000 0.888 408 N CB 1.356 39.786 38.487 -0.095 0.000 1.616 408 N HN 0.717 nan 8.380 nan 0.000 0.482 409 Q N 0.772 120.546 119.800 -0.044 0.000 2.234 409 Q HA -0.096 4.182 4.340 -0.103 0.000 0.206 409 Q C -0.106 175.875 176.000 -0.033 0.000 0.980 409 Q CA 1.445 57.225 55.803 -0.039 0.000 0.869 409 Q CB 0.264 28.982 28.738 -0.033 0.000 0.912 409 Q HN 0.577 nan 8.270 nan 0.000 0.436 410 D N -0.537 119.836 120.400 -0.046 0.000 2.398 410 D HA 0.082 4.660 4.640 -0.103 0.000 0.210 410 D C -0.138 176.122 176.300 -0.067 0.000 1.094 410 D CA 0.391 54.372 54.000 -0.031 0.000 0.839 410 D CB 0.588 41.372 40.800 -0.025 0.000 0.963 410 D HN 0.073 nan 8.370 nan 0.000 0.506 411 K N 0.689 120.984 120.400 -0.174 0.000 3.050 411 K HA 0.314 4.572 4.320 -0.103 0.000 0.185 411 K C 0.755 177.171 176.600 -0.306 0.000 1.147 411 K CA -0.027 55.948 56.287 -0.520 0.000 0.916 411 K CB 1.226 33.150 32.500 -0.960 0.000 1.119 411 K HN -0.146 nan 8.250 nan 0.000 0.605 412 M N -0.163 119.468 119.600 0.053 0.000 2.073 412 M HA 0.027 4.445 4.480 -0.103 0.000 0.259 412 M C 0.688 177.165 176.300 0.295 0.000 1.079 412 M CA 1.159 56.542 55.300 0.138 0.000 1.131 412 M CB 0.173 32.836 32.600 0.104 0.000 1.316 412 M HN -0.019 nan 8.290 nan 0.000 0.415 413 V N 0.580 120.745 119.914 0.418 0.000 2.487 413 V HA 0.196 4.255 4.120 -0.103 0.000 0.298 413 V C 0.041 176.342 176.094 0.345 0.000 1.028 413 V CA -0.775 61.760 62.300 0.391 0.000 0.860 413 V CB 1.642 33.678 31.823 0.355 0.000 0.991 413 V HN 0.308 nan 8.190 nan 0.000 0.427 414 T N 2.958 117.687 114.554 0.291 0.000 2.932 414 T HA 0.016 4.304 4.350 -0.103 0.000 0.312 414 T C 1.423 176.117 174.700 -0.009 0.000 1.071 414 T CA 0.447 62.583 62.100 0.059 0.000 1.128 414 T CB 0.804 69.771 68.868 0.164 0.000 0.984 414 T HN 0.798 nan 8.240 nan 0.000 0.549 415 S N 2.983 118.600 115.700 -0.138 0.000 2.469 415 S HA -0.075 4.333 4.470 -0.103 0.000 0.238 415 S C 1.894 176.527 174.600 0.055 0.000 0.998 415 S CA 0.567 58.732 58.200 -0.057 0.000 0.957 415 S CB -0.160 62.977 63.200 -0.104 0.000 0.764 415 S HN 0.693 nan 8.310 nan 0.000 0.514 416 E N 1.157 121.422 120.200 0.108 0.000 2.153 416 E HA -0.046 4.243 4.350 -0.103 0.000 0.194 416 E C 1.692 178.501 176.600 0.348 0.000 0.988 416 E CA 0.847 57.379 56.400 0.220 0.000 0.811 416 E CB -0.173 29.650 29.700 0.204 0.000 0.746 416 E HN 0.512 nan 8.360 nan 0.000 0.466 417 L N -0.879 120.502 121.223 0.264 0.000 2.575 417 L HA 0.210 4.488 4.340 -0.103 0.000 0.228 417 L C 2.403 179.358 176.870 0.142 0.000 1.075 417 L CA -0.002 54.974 54.840 0.228 0.000 0.867 417 L CB 0.057 42.212 42.059 0.161 0.000 1.097 417 L HN -0.099 nan 8.230 nan 0.000 0.485 418 R N 0.145 120.719 120.500 0.122 0.000 2.240 418 R HA 0.033 4.311 4.340 -0.103 0.000 0.203 418 R C 1.033 177.380 176.300 0.079 0.000 1.011 418 R CA 0.773 56.932 56.100 0.098 0.000 1.007 418 R CB 0.321 30.669 30.300 0.080 0.000 0.911 418 R HN 0.353 nan 8.270 nan 0.000 0.468 419 N N -1.025 117.720 118.700 0.076 0.000 2.104 419 N HA 0.046 4.724 4.740 -0.103 0.000 0.227 419 N C -0.162 175.393 175.510 0.076 0.000 1.321 419 N CA 0.237 53.314 53.050 0.045 0.000 0.877 419 N CB 0.880 39.361 38.487 -0.011 0.000 1.117 419 N HN 0.045 nan 8.380 nan 0.000 0.486 420 K N 0.786 121.270 120.400 0.140 0.000 2.537 420 K HA 0.248 4.507 4.320 -0.103 0.000 0.206 420 K C -0.138 176.741 176.600 0.465 0.000 1.041 420 K CA -0.366 56.048 56.287 0.212 0.000 1.090 420 K CB 1.084 33.571 32.500 -0.022 0.000 0.833 420 K HN -0.084 nan 8.250 nan 0.000 0.493 421 L N 1.375 122.812 121.223 0.356 0.000 2.453 421 L HA 0.211 4.489 4.340 -0.103 0.000 0.272 421 L C -0.502 176.537 176.870 0.281 0.000 1.182 421 L CA 0.037 54.996 54.840 0.199 0.000 0.858 421 L CB 0.152 42.206 42.059 -0.008 0.000 1.120 421 L HN 0.035 nan 8.230 nan 0.000 0.474 422 F N 4.690 124.636 119.950 -0.006 0.000 2.420 422 F HA 0.432 4.897 4.527 -0.103 0.000 0.342 422 F C -0.022 175.762 175.800 -0.027 0.000 1.113 422 F CA -0.331 57.681 58.000 0.020 0.000 1.059 422 F CB 0.850 39.851 39.000 0.003 0.000 1.128 422 F HN 0.490 nan 8.300 nan 0.000 0.475 423 Q N 6.954 126.331 119.800 -0.705 0.000 2.226 423 Q HA 0.276 4.554 4.340 -0.103 0.000 0.256 423 Q C -1.994 173.459 176.000 -0.911 0.000 0.962 423 Q CA -1.765 53.642 55.803 -0.660 0.000 0.887 423 Q CB 1.632 29.811 28.738 -0.931 0.000 1.282 423 Q HN 0.403 nan 8.270 nan 0.000 0.449 424 P HA -0.085 nan 4.420 nan 0.000 0.215 424 P C 1.042 178.038 177.300 -0.506 0.000 1.157 424 P CA 1.584 64.327 63.100 -0.595 0.000 0.863 424 P CB 0.335 31.806 31.700 -0.382 0.000 0.787 425 T N -1.721 112.553 114.554 -0.466 0.000 2.896 425 T HA -0.024 4.264 4.350 -0.103 0.000 0.263 425 T C 0.938 175.248 174.700 -0.650 0.000 1.050 425 T CA 1.012 62.811 62.100 -0.501 0.000 1.140 425 T CB -0.495 68.095 68.868 -0.464 0.000 0.877 425 T HN 0.165 nan 8.240 nan 0.000 0.457 426 H N 0.424 119.235 119.070 -0.431 0.000 2.530 426 H HA 0.403 4.897 4.556 -0.103 0.000 0.342 426 H C 0.550 175.580 175.328 -0.496 0.000 1.312 426 H CA -0.320 55.540 56.048 -0.313 0.000 1.376 426 H CB 1.149 30.901 29.762 -0.016 0.000 1.692 426 H HN 0.017 nan 8.280 nan 0.000 0.622 427 K N 0.768 121.085 120.400 -0.139 0.000 2.373 427 K HA 0.214 4.472 4.320 -0.103 0.000 0.202 427 K C 0.220 177.017 176.600 0.328 0.000 1.025 427 K CA 0.080 56.302 56.287 -0.109 0.000 1.115 427 K CB 0.425 32.941 32.500 0.026 0.000 0.858 427 K HN 0.402 nan 8.250 nan 0.000 0.525 428 I N -2.909 117.814 120.570 0.254 0.000 2.892 428 I HA 0.374 4.482 4.170 -0.103 0.000 0.306 428 I C -1.004 175.385 176.117 0.453 0.000 1.078 428 I CA -1.054 60.491 61.300 0.407 0.000 1.032 428 I CB 1.712 39.846 38.000 0.223 0.000 1.229 428 I HN -0.094 nan 8.210 nan 0.000 0.435 429 H N 2.938 122.292 119.070 0.473 0.000 2.652 429 H HA 0.553 5.047 4.556 -0.103 0.000 0.233 429 H C 0.577 176.053 175.328 0.247 0.000 1.762 429 H CA -0.146 56.195 56.048 0.488 0.000 1.285 429 H CB 0.695 30.729 29.762 0.453 0.000 1.668 429 H HN 0.874 nan 8.280 nan 0.000 0.550 430 G N 1.084 110.031 108.800 0.246 0.000 4.765 430 G HA2 0.094 3.992 3.960 -0.103 0.000 0.276 430 G HA3 0.094 3.992 3.960 -0.103 0.000 0.276 430 G C -0.425 174.433 174.900 -0.071 0.000 0.986 430 G CA -0.189 44.943 45.100 0.054 0.000 0.755 430 G HN 0.214 nan 8.290 nan 0.000 0.391 431 F N 0.565 120.550 119.950 0.058 0.000 2.380 431 F HA 0.550 5.015 4.527 -0.102 0.000 0.319 431 F C 0.086 175.907 175.800 0.034 0.000 1.113 431 F CA -0.631 57.382 58.000 0.022 0.000 1.056 431 F CB 1.483 40.456 39.000 -0.045 0.000 1.289 431 F HN -0.090 nan 8.300 nan 0.000 0.515 432 D N 1.755 122.306 120.400 0.253 0.000 2.454 432 D HA 0.140 4.718 4.640 -0.103 0.000 0.247 432 D C 0.531 176.888 176.300 0.096 0.000 1.129 432 D CA -0.346 53.742 54.000 0.146 0.000 0.877 432 D CB 1.319 42.194 40.800 0.125 0.000 1.082 432 D HN 0.390 nan 8.370 nan 0.000 0.537 433 L N 4.692 125.934 121.223 0.032 0.000 2.131 433 L HA -0.007 4.271 4.340 -0.103 0.000 0.210 433 L C 1.974 178.777 176.870 -0.111 0.000 1.092 433 L CA 2.257 57.051 54.840 -0.076 0.000 0.759 433 L CB -0.550 41.400 42.059 -0.182 0.000 0.903 433 L HN 0.486 nan 8.230 nan 0.000 0.435 434 A N -0.697 122.117 122.820 -0.009 0.000 1.898 434 A HA -0.032 4.226 4.320 -0.103 0.000 0.216 434 A C 2.418 179.957 177.584 -0.075 0.000 1.181 434 A CA 1.602 53.635 52.037 -0.007 0.000 0.620 434 A CB -0.990 18.196 19.000 0.310 0.000 0.819 434 A HN 0.536 nan 8.150 nan 0.000 0.442 435 A N -0.318 122.510 122.820 0.013 0.000 1.929 435 A HA 0.068 4.327 4.320 -0.103 0.000 0.216 435 A C 1.939 179.491 177.584 -0.053 0.000 1.176 435 A CA 1.314 53.352 52.037 0.001 0.000 0.628 435 A CB -0.389 18.629 19.000 0.031 0.000 0.816 435 A HN 0.367 nan 8.150 nan 0.000 0.444 436 I N 1.062 121.630 120.570 -0.003 0.000 2.179 436 I HA -0.252 3.856 4.170 -0.103 0.000 0.242 436 I C 2.044 178.187 176.117 0.042 0.000 1.088 436 I CA 1.358 62.725 61.300 0.112 0.000 1.357 436 I CB -2.002 36.078 38.000 0.134 0.000 1.051 436 I HN 0.437 nan 8.210 nan 0.000 0.409 437 N N 0.659 119.251 118.700 -0.180 0.000 2.036 437 N HA -0.208 4.470 4.740 -0.103 0.000 0.195 437 N C 1.984 177.371 175.510 -0.205 0.000 1.037 437 N CA 1.123 53.966 53.050 -0.345 0.000 0.855 437 N CB -0.215 37.561 38.487 -1.184 0.000 1.033 437 N HN 0.256 nan 8.380 nan 0.000 0.423 438 L N 0.523 121.645 121.223 -0.168 0.000 2.083 438 L HA -0.197 4.081 4.340 -0.103 0.000 0.209 438 L C 2.574 179.428 176.870 -0.025 0.000 1.083 438 L CA 1.008 55.856 54.840 0.014 0.000 0.752 438 L CB -0.286 41.849 42.059 0.128 0.000 0.899 438 L HN 0.226 nan 8.230 nan 0.000 0.433 439 Q N 0.106 119.837 119.800 -0.115 0.000 2.167 439 Q HA -0.209 4.069 4.340 -0.103 0.000 0.202 439 Q C 2.179 178.167 176.000 -0.020 0.000 0.970 439 Q CA 1.335 56.973 55.803 -0.274 0.000 0.855 439 Q CB -0.017 28.233 28.738 -0.813 0.000 0.911 439 Q HN 0.107 nan 8.270 nan 0.000 0.438 440 R N -1.094 119.515 120.500 0.181 0.000 2.148 440 R HA 0.010 4.289 4.340 -0.103 0.000 0.223 440 R C 1.988 178.389 176.300 0.168 0.000 1.088 440 R CA 1.246 57.603 56.100 0.429 0.000 0.985 440 R CB -0.861 29.739 30.300 0.501 0.000 0.880 440 R HN 0.382 nan 8.270 nan 0.000 0.451 441 C N -0.104 119.062 119.300 -0.223 0.000 2.429 441 C HA -0.046 4.352 4.460 -0.103 0.000 0.277 441 C C 2.454 177.386 174.990 -0.097 0.000 1.262 441 C CA 1.021 59.695 59.018 -0.573 0.000 1.733 441 C CB -0.761 26.741 27.740 -0.396 0.000 2.010 441 C HN 0.512 nan 8.230 nan 0.000 0.483 442 R N 0.540 121.097 120.500 0.095 0.000 2.075 442 R HA -0.116 4.162 4.340 -0.103 0.000 0.232 442 R C 1.938 178.400 176.300 0.270 0.000 1.126 442 R CA 1.676 57.908 56.100 0.220 0.000 0.963 442 R CB -0.549 29.948 30.300 0.329 0.000 0.858 442 R HN 0.497 nan 8.270 nan 0.000 0.435 443 D N 0.504 121.141 120.400 0.395 0.000 2.133 443 D HA -0.197 4.381 4.640 -0.103 0.000 0.195 443 D C 1.384 177.931 176.300 0.411 0.000 0.997 443 D CA 1.405 55.669 54.000 0.440 0.000 0.840 443 D CB -0.121 41.070 40.800 0.652 0.000 0.947 443 D HN 0.386 nan 8.370 nan 0.000 0.452 444 H N -1.158 118.062 119.070 0.250 0.000 2.547 444 H HA 0.203 4.697 4.556 -0.103 0.000 0.266 444 H C 0.969 176.310 175.328 0.022 0.000 0.988 444 H CA 0.364 56.550 56.048 0.230 0.000 1.147 444 H CB 0.151 30.139 29.762 0.376 0.000 1.365 444 H HN 0.286 nan 8.280 nan 0.000 0.589 445 G N 1.835 110.575 108.800 -0.101 0.000 2.295 445 G HA2 -0.273 3.626 3.960 -0.103 0.000 0.287 445 G HA3 -0.273 3.626 3.960 -0.103 0.000 0.287 445 G C 0.230 175.015 174.900 -0.191 0.000 1.055 445 G CA -0.079 44.679 45.100 -0.570 0.000 0.922 445 G HN 0.139 nan 8.290 nan 0.000 0.503 446 M N -0.166 119.430 119.600 -0.006 0.000 2.233 446 M HA 0.255 4.673 4.480 -0.103 0.000 0.350 446 M C -1.716 174.670 176.300 0.142 0.000 1.176 446 M CA -1.995 53.378 55.300 0.121 0.000 1.150 446 M CB 0.220 32.860 32.600 0.067 0.000 1.530 446 M HN -0.019 nan 8.290 nan 0.000 0.459 447 P HA 0.182 nan 4.420 nan 0.000 0.274 447 P C 0.198 177.548 177.300 0.083 0.000 1.237 447 P CA -0.204 62.880 63.100 -0.027 0.000 0.793 447 P CB 0.484 31.948 31.700 -0.394 0.000 0.977 448 G N -0.066 108.743 108.800 0.016 0.000 2.684 448 G HA2 -0.080 3.818 3.960 -0.103 0.000 0.255 448 G HA3 -0.080 3.818 3.960 -0.103 0.000 0.255 448 G C 0.382 175.396 174.900 0.190 0.000 1.219 448 G CA -0.095 45.059 45.100 0.090 0.000 0.901 448 G HN 0.495 nan 8.290 nan 0.000 0.548 449 Y N 0.332 120.676 120.300 0.074 0.000 2.114 449 Y HA -0.233 4.255 4.550 -0.103 0.000 0.282 449 Y C 2.581 178.549 175.900 0.114 0.000 1.165 449 Y CA 2.528 60.698 58.100 0.117 0.000 1.148 449 Y CB -0.057 38.402 38.460 -0.002 0.000 0.972 449 Y HN 0.425 nan 8.280 nan 0.000 0.504 450 N N -0.335 118.374 118.700 0.014 0.000 2.309 450 N HA -0.131 4.547 4.740 -0.103 0.000 0.182 450 N C 1.925 177.368 175.510 -0.110 0.000 1.018 450 N CA 1.272 54.259 53.050 -0.105 0.000 0.876 450 N CB -0.268 38.219 38.487 -0.001 0.000 0.972 450 N HN 0.351 nan 8.380 nan 0.000 0.434 451 S N -0.440 115.174 115.700 -0.142 0.000 2.368 451 S HA -0.070 4.338 4.470 -0.103 0.000 0.224 451 S C 1.576 176.007 174.600 -0.282 0.000 1.029 451 S CA 0.715 58.752 58.200 -0.272 0.000 0.988 451 S CB -0.241 62.683 63.200 -0.461 0.000 0.838 451 S HN 0.504 nan 8.310 nan 0.000 0.462 452 W N 1.759 123.054 121.300 -0.009 0.000 2.467 452 W HA 0.096 4.695 4.660 -0.102 0.000 0.275 452 W C 2.501 179.046 176.519 0.042 0.000 1.239 452 W CA -0.208 57.165 57.345 0.047 0.000 1.266 452 W CB -0.007 29.463 29.460 0.018 0.000 1.112 452 W HN 0.076 nan 8.180 nan 0.000 0.576 453 R N 0.057 120.580 120.500 0.038 0.000 2.066 453 R HA -0.056 4.222 4.340 -0.103 0.000 0.232 453 R C 2.381 178.706 176.300 0.041 0.000 1.131 453 R CA 1.535 57.604 56.100 -0.050 0.000 0.955 453 R CB -1.519 28.630 30.300 -0.251 0.000 0.851 453 R HN 0.328 nan 8.270 nan 0.000 0.432 454 G N 0.729 109.545 108.800 0.026 0.000 2.446 454 G HA2 -0.310 3.588 3.960 -0.103 0.000 0.217 454 G HA3 -0.310 3.588 3.960 -0.103 0.000 0.217 454 G C 1.373 176.330 174.900 0.096 0.000 1.168 454 G CA 0.590 45.712 45.100 0.036 0.000 0.771 454 G HN 0.292 nan 8.290 nan 0.000 0.551 455 F N 1.271 121.224 119.950 0.005 0.000 2.120 455 F HA -0.173 4.291 4.527 -0.104 0.000 0.300 455 F C 2.233 178.098 175.800 0.108 0.000 1.095 455 F CA 1.367 59.406 58.000 0.065 0.000 1.249 455 F CB -0.340 38.762 39.000 0.171 0.000 0.995 455 F HN 0.173 nan 8.300 nan 0.000 0.480 456 c N 0.882 119.564 118.600 0.137 0.000 2.613 456 c HA 0.406 4.914 4.570 -0.103 0.000 0.273 456 c C 1.575 175.706 174.090 0.068 0.000 1.304 456 c CA 0.485 56.850 56.329 0.060 0.000 1.702 456 c CB -1.508 41.104 42.510 0.170 0.000 1.792 456 c HN 0.877 nan 8.230 nan 0.000 0.588 457 G N 1.386 110.199 108.800 0.023 0.000 2.295 457 G HA2 -0.232 3.666 3.960 -0.103 0.000 0.287 457 G HA3 -0.232 3.666 3.960 -0.103 0.000 0.287 457 G C -0.337 174.584 174.900 0.034 0.000 1.055 457 G CA 0.077 45.188 45.100 0.017 0.000 0.922 457 G HN 0.557 nan 8.290 nan 0.000 0.503 458 L N 0.159 121.403 121.223 0.034 0.000 2.341 458 L HA 0.659 4.937 4.340 -0.103 0.000 0.267 458 L C 1.287 178.161 176.870 0.006 0.000 1.009 458 L CA -0.742 54.114 54.840 0.028 0.000 0.819 458 L CB 1.883 43.963 42.059 0.034 0.000 1.323 458 L HN 0.397 nan 8.230 nan 0.000 0.425 459 S N 0.901 116.608 115.700 0.011 0.000 2.560 459 S HA 0.061 4.470 4.470 -0.103 0.000 0.276 459 S C -0.368 174.231 174.600 -0.002 0.000 1.350 459 S CA -0.386 57.820 58.200 0.009 0.000 1.024 459 S CB 0.281 63.494 63.200 0.021 0.000 0.864 459 S HN 0.622 nan 8.310 nan 0.000 0.536 460 Q N 1.202 121.004 119.800 0.004 0.000 2.464 460 Q HA 0.374 4.652 4.340 -0.103 0.000 0.256 460 Q C -2.764 173.259 176.000 0.038 0.000 1.020 460 Q CA -1.876 53.929 55.803 0.003 0.000 0.716 460 Q CB 1.411 30.143 28.738 -0.010 0.000 1.230 460 Q HN 0.513 nan 8.270 nan 0.000 0.494 461 P HA 0.063 nan 4.420 nan 0.000 0.271 461 P C -0.042 177.299 177.300 0.069 0.000 1.216 461 P CA -0.304 62.840 63.100 0.074 0.000 0.771 461 P CB 1.080 32.838 31.700 0.096 0.000 0.864 462 K N -0.108 120.322 120.400 0.050 0.000 2.425 462 K HA 0.136 4.394 4.320 -0.103 0.000 0.201 462 K C 0.825 177.449 176.600 0.040 0.000 1.128 462 K CA 0.641 56.956 56.287 0.048 0.000 1.000 462 K CB 0.132 32.658 32.500 0.042 0.000 0.961 462 K HN 0.611 nan 8.250 nan 0.000 0.555 463 T N -2.076 112.498 114.554 0.034 0.000 2.940 463 T HA 0.350 4.638 4.350 -0.103 0.000 0.288 463 T C 1.257 175.968 174.700 0.018 0.000 1.033 463 T CA -0.838 61.277 62.100 0.024 0.000 1.033 463 T CB 1.673 70.554 68.868 0.023 0.000 1.079 463 T HN -0.090 nan 8.240 nan 0.000 0.496 464 L N 0.524 121.752 121.223 0.009 0.000 1.990 464 L HA -0.143 4.135 4.340 -0.103 0.000 0.213 464 L C 2.625 179.499 176.870 0.007 0.000 1.072 464 L CA 2.220 57.061 54.840 0.002 0.000 0.755 464 L CB -0.502 41.556 42.059 -0.001 0.000 0.889 464 L HN 0.850 nan 8.230 nan 0.000 0.432 465 K N 0.138 120.544 120.400 0.010 0.000 2.152 465 K HA -0.128 4.130 4.320 -0.103 0.000 0.206 465 K C 1.787 178.397 176.600 0.017 0.000 1.048 465 K CA 1.561 57.855 56.287 0.012 0.000 0.933 465 K CB -0.695 31.812 32.500 0.012 0.000 0.721 465 K HN 0.445 nan 8.250 nan 0.000 0.447 466 G N 0.506 109.319 108.800 0.022 0.000 2.404 466 G HA2 -0.204 3.694 3.960 -0.103 0.000 0.215 466 G HA3 -0.204 3.694 3.960 -0.103 0.000 0.215 466 G C 1.375 176.298 174.900 0.038 0.000 1.174 466 G CA 0.775 45.894 45.100 0.031 0.000 0.780 466 G HN 0.322 nan 8.290 nan 0.000 0.537 467 L N 0.540 121.783 121.223 0.033 0.000 2.093 467 L HA 0.010 4.288 4.340 -0.103 0.000 0.208 467 L C 2.929 179.807 176.870 0.013 0.000 1.085 467 L CA 1.708 56.564 54.840 0.027 0.000 0.755 467 L CB -0.599 41.460 42.059 -0.000 0.000 0.904 467 L HN 0.313 nan 8.230 nan 0.000 0.435 468 Q N -1.348 118.457 119.800 0.008 0.000 2.061 468 Q HA -0.208 4.070 4.340 -0.103 0.000 0.204 468 Q C 1.961 177.968 176.000 0.010 0.000 0.984 468 Q CA 2.294 58.099 55.803 0.004 0.000 0.846 468 Q CB -0.405 28.336 28.738 0.004 0.000 0.902 468 Q HN 0.526 nan 8.270 nan 0.000 0.421 469 T N 0.535 115.099 114.554 0.017 0.000 2.746 469 T HA -0.102 4.186 4.350 -0.103 0.000 0.267 469 T C 2.049 176.766 174.700 0.028 0.000 1.039 469 T CA 1.211 63.323 62.100 0.020 0.000 1.142 469 T CB -0.197 68.684 68.868 0.022 0.000 0.866 469 T HN 0.039 nan 8.240 nan 0.000 0.444 470 V N 1.165 121.104 119.914 0.041 0.000 2.307 470 V HA -0.053 4.005 4.120 -0.103 0.000 0.245 470 V C 2.288 178.410 176.094 0.047 0.000 1.045 470 V CA 1.230 63.566 62.300 0.061 0.000 1.024 470 V CB -0.482 31.406 31.823 0.109 0.000 0.651 470 V HN 0.317 nan 8.190 nan 0.000 0.449 471 L N -0.369 120.869 121.223 0.026 0.000 2.376 471 L HA 0.080 4.358 4.340 -0.103 0.000 0.219 471 L C 1.343 178.213 176.870 0.001 0.000 1.133 471 L CA 0.927 55.768 54.840 0.002 0.000 0.816 471 L CB -1.205 40.837 42.059 -0.029 0.000 0.933 471 L HN 0.393 nan 8.230 nan 0.000 0.449 472 K N 0.726 121.130 120.400 0.007 0.000 3.077 472 K HA -0.237 4.021 4.320 -0.103 0.000 0.264 472 K C 0.059 176.657 176.600 -0.002 0.000 1.008 472 K CA 0.557 56.846 56.287 0.004 0.000 0.740 472 K CB -1.484 31.019 32.500 0.006 0.000 1.273 472 K HN 0.355 nan 8.250 nan 0.000 0.477 473 N N 0.342 119.039 118.700 -0.005 0.000 2.655 473 N HA 0.139 4.817 4.740 -0.103 0.000 0.277 473 N C 0.237 175.742 175.510 -0.008 0.000 1.177 473 N CA -0.458 52.587 53.050 -0.008 0.000 0.882 473 N CB 1.180 39.659 38.487 -0.014 0.000 1.481 473 N HN -0.024 nan 8.380 nan 0.000 0.547 474 K N 2.077 122.474 120.400 -0.005 0.000 2.009 474 K HA -0.005 4.253 4.320 -0.103 0.000 0.210 474 K C 1.637 178.234 176.600 -0.005 0.000 1.049 474 K CA 1.571 57.856 56.287 -0.004 0.000 0.929 474 K CB 0.166 32.666 32.500 -0.001 0.000 0.714 474 K HN 0.550 nan 8.250 nan 0.000 0.440 475 I N 0.585 121.152 120.570 -0.004 0.000 2.179 475 I HA -0.268 3.840 4.170 -0.103 0.000 0.242 475 I C 2.335 178.449 176.117 -0.004 0.000 1.088 475 I CA 0.712 62.010 61.300 -0.002 0.000 1.357 475 I CB -0.271 37.730 38.000 0.001 0.000 1.051 475 I HN 0.151 nan 8.210 nan 0.000 0.409 476 L N 1.454 122.671 121.223 -0.010 0.000 2.056 476 L HA -0.096 4.183 4.340 -0.103 0.000 0.207 476 L C 2.594 179.451 176.870 -0.022 0.000 1.078 476 L CA 2.057 56.888 54.840 -0.015 0.000 0.749 476 L CB -0.839 41.205 42.059 -0.026 0.000 0.901 476 L HN 0.175 nan 8.230 nan 0.000 0.433 477 A N -0.502 122.303 122.820 -0.026 0.000 1.948 477 A HA -0.316 3.943 4.320 -0.103 0.000 0.220 477 A C 2.446 180.018 177.584 -0.019 0.000 1.177 477 A CA 2.228 54.247 52.037 -0.030 0.000 0.636 477 A CB -0.655 18.333 19.000 -0.021 0.000 0.815 477 A HN 0.537 nan 8.150 nan 0.000 0.449 478 K N -0.217 120.176 120.400 -0.011 0.000 2.001 478 K HA -0.135 4.123 4.320 -0.103 0.000 0.208 478 K C 2.064 178.662 176.600 -0.003 0.000 1.048 478 K CA 1.738 58.021 56.287 -0.007 0.000 0.932 478 K CB -0.165 32.333 32.500 -0.005 0.000 0.715 478 K HN 0.466 nan 8.250 nan 0.000 0.437 479 K N 0.235 120.637 120.400 0.003 0.000 2.063 479 K HA -0.161 4.097 4.320 -0.103 0.000 0.208 479 K C 1.993 178.610 176.600 0.029 0.000 1.048 479 K CA 1.148 57.441 56.287 0.011 0.000 0.928 479 K CB -0.170 32.340 32.500 0.017 0.000 0.713 479 K HN 0.043 nan 8.250 nan 0.000 0.442 480 L N 0.792 122.036 121.223 0.036 0.000 2.083 480 L HA -0.125 4.153 4.340 -0.103 0.000 0.209 480 L C 2.175 179.109 176.870 0.106 0.000 1.083 480 L CA 1.649 56.543 54.840 0.090 0.000 0.752 480 L CB -0.430 41.624 42.059 -0.008 0.000 0.899 480 L HN 0.265 nan 8.230 nan 0.000 0.433 481 M N -1.406 118.209 119.600 0.025 0.000 2.193 481 M HA -0.119 4.299 4.480 -0.103 0.000 0.265 481 M C 1.784 178.062 176.300 -0.036 0.000 1.071 481 M CA 1.114 56.410 55.300 -0.006 0.000 1.140 481 M CB -1.029 31.555 32.600 -0.027 0.000 1.369 481 M HN 0.150 nan 8.290 nan 0.000 0.423 482 D N 0.488 120.870 120.400 -0.030 0.000 2.178 482 D HA -0.082 4.496 4.640 -0.103 0.000 0.201 482 D C 2.159 178.411 176.300 -0.079 0.000 0.980 482 D CA 1.018 54.987 54.000 -0.052 0.000 0.842 482 D CB -0.017 40.763 40.800 -0.033 0.000 0.948 482 D HN 0.310 nan 8.370 nan 0.000 0.472 483 L N -1.268 119.913 121.223 -0.070 0.000 2.249 483 L HA -0.051 4.227 4.340 -0.103 0.000 0.207 483 L C 1.497 178.187 176.870 -0.300 0.000 1.090 483 L CA 0.650 55.383 54.840 -0.179 0.000 0.802 483 L CB 0.009 41.946 42.059 -0.204 0.000 0.947 483 L HN 0.060 nan 8.230 nan 0.000 0.453 484 Y N -0.911 119.318 120.300 -0.117 0.000 2.462 484 Y HA 0.051 4.539 4.550 -0.103 0.000 0.253 484 Y C 1.148 176.873 175.900 -0.292 0.000 1.095 484 Y CA -0.449 57.567 58.100 -0.141 0.000 1.283 484 Y CB 0.515 38.919 38.460 -0.093 0.000 1.138 484 Y HN -0.070 nan 8.280 nan 0.000 0.522 485 K N -0.572 119.679 120.400 -0.249 0.000 3.507 485 K HA -0.256 4.002 4.320 -0.103 0.000 0.287 485 K C 0.386 176.732 176.600 -0.424 0.000 0.922 485 K CA 1.753 57.685 56.287 -0.590 0.000 1.216 485 K CB -1.901 29.636 32.500 -1.606 0.000 1.428 485 K HN 0.371 nan 8.250 nan 0.000 0.453 486 T N -0.453 113.985 114.554 -0.194 0.000 3.041 486 T HA 0.485 4.773 4.350 -0.103 0.000 0.321 486 T C -2.655 172.050 174.700 0.009 0.000 1.184 486 T CA -1.377 60.702 62.100 -0.034 0.000 1.050 486 T CB 2.202 71.125 68.868 0.091 0.000 1.159 486 T HN -0.229 nan 8.240 nan 0.000 0.469 487 P HA 0.037 nan 4.420 nan 0.000 0.228 487 P C 0.602 177.946 177.300 0.074 0.000 1.151 487 P CA 0.651 63.766 63.100 0.026 0.000 0.770 487 P CB 0.167 31.921 31.700 0.091 0.000 0.786 488 D N -1.440 118.998 120.400 0.065 0.000 2.347 488 D HA -0.038 4.541 4.640 -0.103 0.000 0.215 488 D C 1.167 177.484 176.300 0.029 0.000 0.976 488 D CA 0.755 54.789 54.000 0.056 0.000 0.884 488 D CB -0.357 40.471 40.800 0.046 0.000 0.915 488 D HN 0.148 nan 8.370 nan 0.000 0.526 489 N N -0.079 118.633 118.700 0.021 0.000 2.282 489 N HA 0.127 4.805 4.740 -0.103 0.000 0.185 489 N C 0.414 175.852 175.510 -0.121 0.000 1.099 489 N CA -0.117 52.956 53.050 0.038 0.000 0.878 489 N CB 0.840 39.436 38.487 0.181 0.000 0.993 489 N HN 0.189 nan 8.380 nan 0.000 0.481 490 I N 2.180 122.485 120.570 -0.441 0.000 2.662 490 I HA -0.084 4.025 4.170 -0.103 0.000 0.285 490 I C 0.155 176.063 176.117 -0.349 0.000 1.161 490 I CA 0.201 60.929 61.300 -0.953 0.000 1.415 490 I CB 0.215 37.768 38.000 -0.744 0.000 1.385 490 I HN -0.075 nan 8.210 nan 0.000 0.552 491 D N 5.914 126.164 120.400 -0.250 0.000 2.472 491 D HA -0.076 4.502 4.640 -0.103 0.000 0.237 491 D C 1.157 177.502 176.300 0.074 0.000 1.141 491 D CA 0.075 54.096 54.000 0.036 0.000 0.875 491 D CB 1.394 42.288 40.800 0.157 0.000 1.192 491 D HN 0.465 nan 8.370 nan 0.000 0.450 492 I N 2.700 123.361 120.570 0.151 0.000 2.248 492 I HA -0.238 3.871 4.170 -0.103 0.000 0.248 492 I C 1.890 178.102 176.117 0.159 0.000 1.107 492 I CA 1.386 62.800 61.300 0.189 0.000 1.373 492 I CB -0.193 37.875 38.000 0.114 0.000 1.055 492 I HN 0.622 nan 8.210 nan 0.000 0.418 493 W N 0.875 122.176 121.300 0.002 0.000 2.335 493 W HA -0.229 4.368 4.660 -0.104 0.000 0.311 493 W C 2.398 178.951 176.519 0.057 0.000 1.213 493 W CA 2.427 59.802 57.345 0.050 0.000 1.274 493 W CB -0.412 29.092 29.460 0.073 0.000 1.148 493 W HN 0.243 nan 8.180 nan 0.000 0.498 494 I N -0.050 120.457 120.570 -0.106 0.000 2.480 494 I HA 0.013 4.121 4.170 -0.103 0.000 0.251 494 I C 2.360 178.303 176.117 -0.291 0.000 1.124 494 I CA 1.480 62.560 61.300 -0.366 0.000 1.444 494 I CB -0.919 37.016 38.000 -0.108 0.000 1.098 494 I HN 0.099 nan 8.210 nan 0.000 0.428 495 G N 0.277 108.938 108.800 -0.233 0.000 2.459 495 G HA2 -0.252 3.646 3.960 -0.103 0.000 0.217 495 G HA3 -0.252 3.646 3.960 -0.103 0.000 0.217 495 G C 1.600 176.411 174.900 -0.147 0.000 1.183 495 G CA 0.764 45.618 45.100 -0.409 0.000 0.776 495 G HN 0.507 nan 8.290 nan 0.000 0.552 496 G N 0.500 109.333 108.800 0.056 0.000 2.422 496 G HA2 -0.190 3.709 3.960 -0.103 0.000 0.218 496 G HA3 -0.190 3.709 3.960 -0.103 0.000 0.218 496 G C 1.636 176.517 174.900 -0.033 0.000 1.146 496 G CA 0.999 46.154 45.100 0.091 0.000 0.769 496 G HN 0.532 nan 8.290 nan 0.000 0.547 497 N N 0.285 118.881 118.700 -0.172 0.000 2.463 497 N HA 0.216 4.894 4.740 -0.103 0.000 0.181 497 N C 1.988 177.404 175.510 -0.156 0.000 1.078 497 N CA 0.505 53.438 53.050 -0.195 0.000 0.902 497 N CB 0.114 38.363 38.487 -0.396 0.000 0.970 497 N HN 0.318 nan 8.380 nan 0.000 0.451 498 A N 0.329 123.054 122.820 -0.160 0.000 2.218 498 A HA 0.066 4.324 4.320 -0.103 0.000 0.209 498 A C 0.480 178.020 177.584 -0.072 0.000 1.168 498 A CA 0.154 52.114 52.037 -0.127 0.000 0.804 498 A CB 0.102 19.002 19.000 -0.167 0.000 0.834 498 A HN 0.232 nan 8.150 nan 0.000 0.482 499 E N 0.931 121.109 120.200 -0.037 0.000 2.373 499 E HA 0.290 4.578 4.350 -0.103 0.000 0.263 499 E C -2.436 174.162 176.600 -0.004 0.000 1.073 499 E CA -1.940 54.463 56.400 0.004 0.000 0.894 499 E CB 0.179 29.912 29.700 0.055 0.000 1.008 499 E HN 0.177 nan 8.360 nan 0.000 0.420 500 P HA 0.004 nan 4.420 nan 0.000 0.272 500 P C -0.609 176.689 177.300 -0.004 0.000 1.230 500 P CA 0.203 63.301 63.100 -0.003 0.000 0.788 500 P CB 0.514 32.215 31.700 0.001 0.000 0.949 501 M N 0.979 120.572 119.600 -0.011 0.000 2.242 501 M HA 0.180 4.599 4.480 -0.103 0.000 0.344 501 M C 0.437 176.729 176.300 -0.014 0.000 1.140 501 M CA -0.649 54.640 55.300 -0.019 0.000 1.160 501 M CB 0.544 33.130 32.600 -0.024 0.000 1.491 501 M HN 0.127 nan 8.290 nan 0.000 0.459 502 V N -0.374 119.531 119.914 -0.015 0.000 3.319 502 V HA 0.217 4.275 4.120 -0.103 0.000 0.303 502 V C 0.241 176.325 176.094 -0.017 0.000 1.094 502 V CA -0.910 61.387 62.300 -0.005 0.000 1.106 502 V CB 0.527 32.355 31.823 0.009 0.000 1.099 502 V HN 0.933 nan 8.190 nan 0.000 0.476 503 E N 1.775 121.967 120.200 -0.013 0.000 2.480 503 E HA 0.015 4.304 4.350 -0.103 0.000 0.258 503 E C 0.288 176.869 176.600 -0.031 0.000 0.984 503 E CA -0.017 56.370 56.400 -0.021 0.000 0.930 503 E CB 0.105 29.795 29.700 -0.017 0.000 0.936 503 E HN 0.691 nan 8.360 nan 0.000 0.466 504 R N 1.057 121.532 120.500 -0.041 0.000 3.946 504 R HA -0.179 4.100 4.340 -0.103 0.000 0.329 504 R C 0.080 176.337 176.300 -0.072 0.000 1.209 504 R CA 1.086 57.151 56.100 -0.058 0.000 0.909 504 R CB -2.445 27.823 30.300 -0.054 0.000 1.355 504 R HN 0.654 nan 8.270 nan 0.000 0.539 505 G N -1.093 107.669 108.800 -0.063 0.000 2.887 505 G HA2 0.646 4.544 3.960 -0.103 0.000 0.277 505 G HA3 0.646 4.544 3.960 -0.103 0.000 0.277 505 G C 0.400 175.259 174.900 -0.069 0.000 1.346 505 G CA -0.564 44.490 45.100 -0.076 0.000 1.058 505 G HN 0.023 nan 8.290 nan 0.000 0.535 506 R N -0.915 119.538 120.500 -0.077 0.000 2.549 506 R HA 0.247 4.525 4.340 -0.103 0.000 0.361 506 R C -0.068 176.154 176.300 -0.130 0.000 0.969 506 R CA 0.026 56.109 56.100 -0.029 0.000 1.158 506 R CB 0.471 30.866 30.300 0.157 0.000 1.456 506 R HN 0.525 nan 8.270 nan 0.000 0.540 507 V N -3.727 116.070 119.914 -0.194 0.000 3.130 507 V HA 0.925 4.983 4.120 -0.103 0.000 0.310 507 V C 0.295 176.324 176.094 -0.109 0.000 1.158 507 V CA -1.012 61.152 62.300 -0.226 0.000 1.029 507 V CB 1.785 33.356 31.823 -0.421 0.000 1.057 507 V HN 0.043 nan 8.190 nan 0.000 0.436 508 G N 0.433 109.194 108.800 -0.066 0.000 2.525 508 G HA2 0.582 4.480 3.960 -0.103 0.000 0.287 508 G HA3 0.582 4.480 3.960 -0.103 0.000 0.287 508 G C -1.891 173.015 174.900 0.011 0.000 1.350 508 G CA -1.029 44.063 45.100 -0.013 0.000 1.039 508 G HN 0.631 nan 8.290 nan 0.000 0.513 509 P HA -0.114 nan 4.420 nan 0.000 0.214 509 P C 2.111 179.461 177.300 0.084 0.000 1.163 509 P CA 0.488 63.644 63.100 0.093 0.000 0.889 509 P CB 0.106 31.863 31.700 0.095 0.000 0.790 510 L N -1.200 120.066 121.223 0.072 0.000 1.994 510 L HA -0.143 4.136 4.340 -0.103 0.000 0.208 510 L C 2.117 178.994 176.870 0.013 0.000 1.071 510 L CA 1.969 56.848 54.840 0.064 0.000 0.745 510 L CB -1.626 40.489 42.059 0.094 0.000 0.892 510 L HN -0.142 nan 8.230 nan 0.000 0.431 511 L N -0.048 121.174 121.223 -0.001 0.000 2.017 511 L HA -0.117 4.161 4.340 -0.103 0.000 0.208 511 L C 2.718 179.526 176.870 -0.103 0.000 1.073 511 L CA 2.017 56.832 54.840 -0.043 0.000 0.745 511 L CB -1.708 40.318 42.059 -0.056 0.000 0.894 511 L HN 0.370 nan 8.230 nan 0.000 0.432 512 A N -1.437 121.323 122.820 -0.101 0.000 1.948 512 A HA -0.330 3.928 4.320 -0.103 0.000 0.220 512 A C 2.618 179.943 177.584 -0.432 0.000 1.177 512 A CA 2.017 53.978 52.037 -0.126 0.000 0.636 512 A CB -1.440 17.590 19.000 0.049 0.000 0.815 512 A HN 0.623 nan 8.150 nan 0.000 0.449 513 c N -0.490 117.822 118.600 -0.481 0.000 2.462 513 c HA -0.006 4.502 4.570 -0.103 0.000 0.278 513 c C 2.601 176.286 174.090 -0.674 0.000 1.253 513 c CA 1.174 56.840 56.329 -1.105 0.000 1.713 513 c CB -1.565 40.647 42.510 -0.496 0.000 2.049 513 c HN 0.577 nan 8.230 nan 0.000 0.477 514 L N 0.613 121.710 121.223 -0.209 0.000 2.012 514 L HA -0.150 4.128 4.340 -0.103 0.000 0.210 514 L C 2.775 179.699 176.870 0.090 0.000 1.073 514 L CA 1.615 56.477 54.840 0.036 0.000 0.748 514 L CB -0.722 41.341 42.059 0.007 0.000 0.891 514 L HN 0.429 nan 8.230 nan 0.000 0.431 515 L N -0.549 120.690 121.223 0.027 0.000 2.005 515 L HA -0.127 4.151 4.340 -0.103 0.000 0.207 515 L C 2.754 179.710 176.870 0.144 0.000 1.072 515 L CA 1.472 56.415 54.840 0.172 0.000 0.744 515 L CB -1.307 40.832 42.059 0.133 0.000 0.895 515 L HN 0.324 nan 8.230 nan 0.000 0.433 516 G N -0.053 108.699 108.800 -0.081 0.000 2.476 516 G HA2 -0.291 3.608 3.960 -0.103 0.000 0.218 516 G HA3 -0.291 3.608 3.960 -0.103 0.000 0.218 516 G C 1.729 176.669 174.900 0.067 0.000 1.164 516 G CA 0.814 45.897 45.100 -0.028 0.000 0.768 516 G HN 0.299 nan 8.290 nan 0.000 0.560 517 R N -0.493 119.956 120.500 -0.086 0.000 2.096 517 R HA -0.050 4.228 4.340 -0.103 0.000 0.235 517 R C 2.656 179.023 176.300 0.110 0.000 1.127 517 R CA 1.417 57.531 56.100 0.023 0.000 0.968 517 R CB -0.293 29.928 30.300 -0.132 0.000 0.861 517 R HN 0.373 nan 8.270 nan 0.000 0.440 518 Q N 0.197 120.070 119.800 0.121 0.000 2.084 518 Q HA -0.123 4.155 4.340 -0.103 0.000 0.202 518 Q C 1.540 177.387 176.000 -0.255 0.000 0.978 518 Q CA 1.751 57.478 55.803 -0.127 0.000 0.844 518 Q CB -0.157 28.142 28.738 -0.733 0.000 0.898 518 Q HN 0.218 nan 8.270 nan 0.000 0.426 519 F N 0.546 120.471 119.950 -0.042 0.000 2.206 519 F HA -0.086 4.380 4.527 -0.102 0.000 0.298 519 F C 2.446 178.375 175.800 0.215 0.000 1.090 519 F CA 1.338 59.389 58.000 0.085 0.000 1.323 519 F CB -0.532 38.444 39.000 -0.040 0.000 1.028 519 F HN 0.252 nan 8.300 nan 0.000 0.492 520 Q N 0.771 120.763 119.800 0.321 0.000 2.096 520 Q HA -0.252 4.027 4.340 -0.103 0.000 0.204 520 Q C 1.945 178.033 176.000 0.147 0.000 0.982 520 Q CA 1.948 57.895 55.803 0.240 0.000 0.850 520 Q CB -0.252 28.610 28.738 0.205 0.000 0.901 520 Q HN 0.518 nan 8.270 nan 0.000 0.422 521 Q N 0.411 120.285 119.800 0.124 0.000 2.049 521 Q HA -0.094 4.185 4.340 -0.103 0.000 0.198 521 Q C 2.301 178.359 176.000 0.098 0.000 0.971 521 Q CA 1.548 57.411 55.803 0.099 0.000 0.833 521 Q CB -0.286 28.518 28.738 0.110 0.000 0.896 521 Q HN 0.629 nan 8.270 nan 0.000 0.434 522 I N -1.456 119.167 120.570 0.088 0.000 2.756 522 I HA -0.166 3.942 4.170 -0.103 0.000 0.262 522 I C 2.311 178.508 176.117 0.133 0.000 1.225 522 I CA 1.194 62.572 61.300 0.131 0.000 1.472 522 I CB -0.311 37.760 38.000 0.118 0.000 1.094 522 I HN 0.099 nan 8.210 nan 0.000 0.454 523 R N 1.456 121.916 120.500 -0.067 0.000 2.052 523 R HA -0.088 4.190 4.340 -0.103 0.000 0.224 523 R C 1.777 177.878 176.300 -0.332 0.000 1.149 523 R CA 1.583 57.288 56.100 -0.659 0.000 0.962 523 R CB -0.094 29.569 30.300 -1.062 0.000 0.856 523 R HN 0.259 nan 8.270 nan 0.000 0.433 524 D N -0.392 119.967 120.400 -0.069 0.000 2.263 524 D HA -0.071 4.507 4.640 -0.103 0.000 0.208 524 D C 1.234 177.668 176.300 0.223 0.000 0.971 524 D CA 1.339 55.403 54.000 0.107 0.000 0.867 524 D CB -0.117 40.726 40.800 0.072 0.000 0.929 524 D HN 0.510 nan 8.370 nan 0.000 0.492 525 G N -0.319 108.633 108.800 0.252 0.000 3.434 525 G HA2 -0.011 3.888 3.960 -0.103 0.000 0.258 525 G HA3 -0.011 3.888 3.960 -0.103 0.000 0.258 525 G C -0.215 175.028 174.900 0.570 0.000 1.128 525 G CA -0.291 45.045 45.100 0.393 0.000 0.792 525 G HN -0.036 nan 8.290 nan 0.000 0.539 526 D N 0.337 121.017 120.400 0.467 0.000 2.443 526 D HA 0.195 4.773 4.640 -0.103 0.000 0.221 526 D C 1.510 177.798 176.300 -0.018 0.000 1.097 526 D CA -0.718 53.489 54.000 0.346 0.000 0.865 526 D CB 1.043 42.147 40.800 0.507 0.000 1.034 526 D HN 0.097 nan 8.370 nan 0.000 0.511 527 R N 2.693 122.870 120.500 -0.538 0.000 2.200 527 R HA -0.097 4.182 4.340 -0.103 0.000 0.234 527 R C 0.735 176.544 176.300 -0.817 0.000 1.127 527 R CA 1.305 56.700 56.100 -1.175 0.000 0.989 527 R CB -0.076 29.451 30.300 -1.288 0.000 0.869 527 R HN 0.385 nan 8.270 nan 0.000 0.459 528 F N -0.674 119.158 119.950 -0.196 0.000 2.660 528 F HA 0.136 4.599 4.527 -0.106 0.000 0.302 528 F C 0.490 176.332 175.800 0.070 0.000 1.103 528 F CA -0.805 57.139 58.000 -0.093 0.000 1.340 528 F CB 0.047 38.969 39.000 -0.129 0.000 1.048 528 F HN 0.101 nan 8.300 nan 0.000 0.551 529 W N 3.224 124.552 121.300 0.047 0.000 2.343 529 W HA -0.165 4.450 4.660 -0.075 0.000 0.337 529 W C 1.359 177.926 176.519 0.081 0.000 1.320 529 W CA -0.530 56.843 57.345 0.047 0.000 1.290 529 W CB 0.401 29.786 29.460 -0.125 0.000 1.206 529 W HN 0.510 nan 8.180 nan 0.000 0.565 530 W N 4.843 125.777 121.300 -0.611 0.000 2.359 530 W HA -0.196 4.435 4.660 -0.048 0.000 0.275 530 W C 0.407 176.887 176.519 -0.065 0.000 1.217 530 W CA 1.355 58.579 57.345 -0.202 0.000 1.196 530 W CB -0.570 28.714 29.460 -0.294 0.000 1.129 530 W HN 0.475 nan 8.180 nan 0.000 0.566 531 E N 0.628 120.090 120.200 -1.231 0.000 2.463 531 E HA -0.054 4.234 4.350 -0.103 0.000 0.193 531 E C -0.122 176.479 176.600 0.002 0.000 1.041 531 E CA -0.261 55.648 56.400 -0.818 0.000 0.879 531 E CB -0.221 29.003 29.700 -0.794 0.000 0.997 531 E HN 0.017 nan 8.360 nan 0.000 0.478 532 N N 2.668 121.438 118.700 0.118 0.000 2.401 532 N HA 0.050 4.728 4.740 -0.103 0.000 0.255 532 N C -2.528 173.037 175.510 0.091 0.000 1.110 532 N CA -2.050 51.132 53.050 0.220 0.000 0.949 532 N CB 0.591 39.197 38.487 0.199 0.000 1.110 532 N HN -0.160 nan 8.380 nan 0.000 0.490 533 P HA 0.001 nan 4.420 nan 0.000 0.257 533 P C 0.743 178.051 177.300 0.013 0.000 1.153 533 P CA 0.902 64.025 63.100 0.039 0.000 0.762 533 P CB 0.218 31.934 31.700 0.026 0.000 0.743 534 G N 1.730 110.536 108.800 0.011 0.000 2.232 534 G HA2 -0.291 3.608 3.960 -0.103 0.000 0.226 534 G HA3 -0.291 3.608 3.960 -0.103 0.000 0.226 534 G C 0.816 175.689 174.900 -0.044 0.000 0.996 534 G CA 0.108 45.197 45.100 -0.018 0.000 0.626 534 G HN 0.388 nan 8.290 nan 0.000 0.509 535 V N -0.259 119.628 119.914 -0.045 0.000 2.346 535 V HA 0.371 4.429 4.120 -0.103 0.000 0.244 535 V C 1.183 177.110 176.094 -0.279 0.000 1.037 535 V CA 1.752 63.967 62.300 -0.141 0.000 1.029 535 V CB -0.302 31.464 31.823 -0.095 0.000 0.663 535 V HN 0.294 nan 8.190 nan 0.000 0.454 536 F N -0.483 119.513 119.950 0.077 0.000 2.577 536 F HA 0.491 5.002 4.527 -0.026 0.000 0.318 536 F C 0.597 176.394 175.800 -0.004 0.000 1.065 536 F CA -0.874 57.161 58.000 0.060 0.000 0.929 536 F CB 1.823 40.911 39.000 0.146 0.000 1.237 536 F HN -0.090 nan 8.300 nan 0.000 0.468 537 T N -1.990 112.650 114.554 0.144 0.000 2.882 537 T HA 0.217 4.505 4.350 -0.103 0.000 0.287 537 T C 0.868 175.587 174.700 0.033 0.000 1.014 537 T CA -0.561 61.562 62.100 0.037 0.000 1.049 537 T CB 1.285 70.130 68.868 -0.038 0.000 1.001 537 T HN 0.728 nan 8.240 nan 0.000 0.525 538 E N 0.731 120.945 120.200 0.024 0.000 2.086 538 E HA -0.228 4.060 4.350 -0.103 0.000 0.200 538 E C 2.031 178.637 176.600 0.010 0.000 1.012 538 E CA 1.639 58.056 56.400 0.028 0.000 0.812 538 E CB -0.144 29.568 29.700 0.020 0.000 0.743 538 E HN 0.656 nan 8.360 nan 0.000 0.453 539 K N 0.240 120.620 120.400 -0.034 0.000 2.283 539 K HA -0.126 4.132 4.320 -0.103 0.000 0.202 539 K C 2.094 178.616 176.600 -0.131 0.000 1.048 539 K CA 0.868 57.118 56.287 -0.060 0.000 0.948 539 K CB 0.105 32.563 32.500 -0.070 0.000 0.742 539 K HN 0.120 nan 8.250 nan 0.000 0.458 540 Q N -0.340 119.319 119.800 -0.234 0.000 2.187 540 Q HA -0.010 4.268 4.340 -0.103 0.000 0.199 540 Q C 1.771 177.712 176.000 -0.099 0.000 0.957 540 Q CA 0.820 56.338 55.803 -0.474 0.000 0.857 540 Q CB 0.273 28.590 28.738 -0.701 0.000 0.929 540 Q HN 0.197 nan 8.270 nan 0.000 0.453 541 R N 0.377 120.904 120.500 0.044 0.000 2.115 541 R HA -0.078 4.200 4.340 -0.103 0.000 0.226 541 R C 1.236 177.656 176.300 0.199 0.000 1.100 541 R CA 1.074 57.311 56.100 0.228 0.000 0.980 541 R CB 0.003 30.476 30.300 0.288 0.000 0.875 541 R HN 0.210 nan 8.270 nan 0.000 0.445 542 D N 0.100 120.569 120.400 0.115 0.000 2.178 542 D HA -0.106 4.473 4.640 -0.103 0.000 0.202 542 D C 1.839 178.193 176.300 0.091 0.000 0.974 542 D CA 1.121 55.181 54.000 0.100 0.000 0.841 542 D CB -0.068 40.772 40.800 0.066 0.000 0.953 542 D HN 0.000 nan 8.370 nan 0.000 0.478 543 S N -0.523 115.240 115.700 0.104 0.000 2.357 543 S HA -0.007 4.402 4.470 -0.103 0.000 0.221 543 S C 1.962 176.622 174.600 0.099 0.000 1.031 543 S CA 0.416 58.703 58.200 0.144 0.000 0.982 543 S CB -0.216 63.172 63.200 0.313 0.000 0.853 543 S HN 0.168 nan 8.310 nan 0.000 0.458 544 L N 1.577 122.847 121.223 0.080 0.000 2.353 544 L HA -0.090 4.188 4.340 -0.103 0.000 0.220 544 L C 2.463 179.230 176.870 -0.171 0.000 1.133 544 L CA 0.885 55.672 54.840 -0.088 0.000 0.798 544 L CB -0.460 41.454 42.059 -0.241 0.000 0.922 544 L HN 0.458 nan 8.230 nan 0.000 0.445 545 Q N -0.018 119.742 119.800 -0.067 0.000 2.435 545 Q HA -0.129 4.149 4.340 -0.103 0.000 0.207 545 Q C 1.471 177.453 176.000 -0.031 0.000 0.956 545 Q CA 0.726 56.499 55.803 -0.050 0.000 0.917 545 Q CB -0.042 28.735 28.738 0.065 0.000 0.997 545 Q HN 0.487 nan 8.270 nan 0.000 0.497 546 K N 1.061 121.449 120.400 -0.020 0.000 2.404 546 K HA 0.065 4.323 4.320 -0.103 0.000 0.194 546 K C 0.600 177.185 176.600 -0.025 0.000 1.023 546 K CA -0.103 56.176 56.287 -0.013 0.000 1.094 546 K CB 0.469 32.969 32.500 0.000 0.000 0.841 546 K HN 0.076 nan 8.250 nan 0.000 0.523 547 V N 0.269 120.161 119.914 -0.036 0.000 2.694 547 V HA 0.086 4.144 4.120 -0.103 0.000 0.306 547 V C -0.226 175.865 176.094 -0.004 0.000 1.054 547 V CA -0.363 61.944 62.300 0.012 0.000 1.161 547 V CB 0.902 32.756 31.823 0.052 0.000 0.916 547 V HN 0.130 nan 8.190 nan 0.000 0.490 548 S N 3.429 119.154 115.700 0.041 0.000 2.546 548 S HA 0.545 4.953 4.470 -0.103 0.000 0.274 548 S C -0.268 174.364 174.600 0.053 0.000 1.121 548 S CA -0.455 57.746 58.200 0.001 0.000 0.887 548 S CB 1.582 64.754 63.200 -0.046 0.000 1.094 548 S HN 0.783 nan 8.310 nan 0.000 0.474 549 F N 2.145 122.014 119.950 -0.136 0.000 2.325 549 F HA -0.047 4.422 4.527 -0.096 0.000 0.299 549 F C 2.312 178.038 175.800 -0.124 0.000 1.090 549 F CA 1.508 59.433 58.000 -0.125 0.000 1.392 549 F CB -0.241 38.536 39.000 -0.372 0.000 1.053 549 F HN 0.620 nan 8.300 nan 0.000 0.521 550 S N 0.325 116.021 115.700 -0.007 0.000 2.359 550 S HA -0.277 4.132 4.470 -0.103 0.000 0.224 550 S C 1.984 176.517 174.600 -0.112 0.000 1.035 550 S CA 1.646 59.811 58.200 -0.059 0.000 1.018 550 S CB -0.420 62.720 63.200 -0.099 0.000 0.876 550 S HN 0.349 nan 8.310 nan 0.000 0.448 551 R N 1.277 121.709 120.500 -0.114 0.000 2.081 551 R HA 0.001 4.279 4.340 -0.103 0.000 0.235 551 R C 2.187 178.366 176.300 -0.202 0.000 1.131 551 R CA 1.160 57.183 56.100 -0.128 0.000 0.960 551 R CB -0.908 29.334 30.300 -0.097 0.000 0.856 551 R HN 0.372 nan 8.270 nan 0.000 0.436 552 L N 0.173 121.227 121.223 -0.283 0.000 2.081 552 L HA -0.196 4.082 4.340 -0.103 0.000 0.212 552 L C 1.764 178.391 176.870 -0.405 0.000 1.080 552 L CA 1.626 56.204 54.840 -0.437 0.000 0.754 552 L CB -0.345 41.318 42.059 -0.660 0.000 0.893 552 L HN 0.266 nan 8.230 nan 0.000 0.433 553 I N -0.897 119.447 120.570 -0.377 0.000 2.133 553 I HA -0.304 3.804 4.170 -0.103 0.000 0.238 553 I C 2.679 178.695 176.117 -0.169 0.000 1.074 553 I CA 1.363 62.516 61.300 -0.246 0.000 1.342 553 I CB -1.808 36.117 38.000 -0.125 0.000 1.053 553 I HN 0.374 nan 8.210 nan 0.000 0.404 554 c N 1.098 119.621 118.600 -0.129 0.000 2.391 554 c HA -0.208 4.300 4.570 -0.103 0.000 0.276 554 c C 2.261 176.280 174.090 -0.118 0.000 1.217 554 c CA 0.974 57.248 56.329 -0.093 0.000 1.766 554 c CB -1.087 41.380 42.510 -0.071 0.000 2.046 554 c HN 0.509 nan 8.230 nan 0.000 0.475 555 D N -0.061 120.247 120.400 -0.153 0.000 2.347 555 D HA -0.008 4.571 4.640 -0.103 0.000 0.213 555 D C 1.141 177.334 176.300 -0.179 0.000 0.985 555 D CA 0.795 54.702 54.000 -0.156 0.000 0.879 555 D CB -0.415 40.283 40.800 -0.171 0.000 0.919 555 D HN 0.609 nan 8.370 nan 0.000 0.526 556 N N 0.012 118.587 118.700 -0.209 0.000 2.241 556 N HA 0.034 4.712 4.740 -0.103 0.000 0.238 556 N C 0.145 175.496 175.510 -0.266 0.000 1.244 556 N CA 0.156 53.070 53.050 -0.227 0.000 0.880 556 N CB 1.812 40.161 38.487 -0.229 0.000 1.179 556 N HN 0.177 nan 8.380 nan 0.000 0.513 557 T N -2.995 111.382 114.554 -0.295 0.000 2.647 557 T HA 0.342 4.631 4.350 -0.103 0.000 0.295 557 T C -0.507 173.926 174.700 -0.445 0.000 1.126 557 T CA -0.452 61.431 62.100 -0.362 0.000 1.040 557 T CB 1.520 70.273 68.868 -0.192 0.000 1.472 557 T HN 0.059 nan 8.240 nan 0.000 0.500 558 H N -0.644 118.388 119.070 -0.064 0.000 2.467 558 H HA 0.528 5.024 4.556 -0.100 0.000 0.275 558 H C -0.408 174.887 175.328 -0.056 0.000 1.131 558 H CA -0.418 55.591 56.048 -0.065 0.000 0.989 558 H CB -0.142 29.564 29.762 -0.094 0.000 1.696 558 H HN 0.312 nan 8.280 nan 0.000 0.574 559 I N 1.327 121.908 120.570 0.018 0.000 2.353 559 I HA 0.077 4.186 4.170 -0.103 0.000 0.293 559 I C 1.064 177.219 176.117 0.064 0.000 0.992 559 I CA -0.080 61.244 61.300 0.039 0.000 1.268 559 I CB 1.690 39.714 38.000 0.041 0.000 1.387 559 I HN 0.309 nan 8.210 nan 0.000 0.478 560 T N 0.952 115.564 114.554 0.096 0.000 3.010 560 T HA 0.261 4.550 4.350 -0.103 0.000 0.257 560 T C 0.530 175.315 174.700 0.141 0.000 1.020 560 T CA -0.201 61.955 62.100 0.093 0.000 0.938 560 T CB 0.226 69.141 68.868 0.078 0.000 1.049 560 T HN 0.238 nan 8.240 nan 0.000 0.522 561 K N 2.562 123.099 120.400 0.229 0.000 2.358 561 K HA 0.666 4.924 4.320 -0.103 0.000 0.260 561 K C -0.685 176.190 176.600 0.459 0.000 0.956 561 K CA -0.572 55.919 56.287 0.341 0.000 0.834 561 K CB 2.319 35.082 32.500 0.439 0.000 1.102 561 K HN 0.322 nan 8.250 nan 0.000 0.431 562 V N -0.163 119.940 119.914 0.315 0.000 3.087 562 V HA 0.661 4.719 4.120 -0.103 0.000 0.306 562 V C -2.764 173.180 176.094 -0.249 0.000 1.187 562 V CA -2.380 60.002 62.300 0.136 0.000 0.999 562 V CB 2.434 34.290 31.823 0.054 0.000 1.049 562 V HN 0.484 nan 8.190 nan 0.000 0.431 563 P HA 0.244 nan 4.420 nan 0.000 0.274 563 P C 0.174 177.253 177.300 -0.368 0.000 1.246 563 P CA -0.202 62.499 63.100 -0.664 0.000 0.795 563 P CB 1.722 32.992 31.700 -0.717 0.000 1.006 564 L N 0.892 121.895 121.223 -0.365 0.000 2.249 564 L HA 0.082 4.361 4.340 -0.103 0.000 0.207 564 L C 1.122 177.647 176.870 -0.575 0.000 1.090 564 L CA 1.429 55.999 54.840 -0.450 0.000 0.802 564 L CB -0.810 40.930 42.059 -0.532 0.000 0.947 564 L HN 0.406 nan 8.230 nan 0.000 0.453 565 H N -0.735 118.245 119.070 -0.150 0.000 2.632 565 H HA 0.410 4.905 4.556 -0.102 0.000 0.258 565 H C 0.991 176.219 175.328 -0.167 0.000 1.278 565 H CA 0.225 56.204 56.048 -0.115 0.000 1.352 565 H CB 0.876 30.598 29.762 -0.068 0.000 1.418 565 H HN 0.107 nan 8.280 nan 0.000 0.513 566 A N 1.851 124.553 122.820 -0.196 0.000 2.225 566 A HA -0.116 4.143 4.320 -0.103 0.000 0.215 566 A C 1.090 178.483 177.584 -0.320 0.000 1.164 566 A CA 0.980 52.838 52.037 -0.299 0.000 0.710 566 A CB -0.540 18.247 19.000 -0.355 0.000 0.780 566 A HN 0.351 nan 8.150 nan 0.000 0.473 567 F N -0.077 119.864 119.950 -0.015 0.000 2.530 567 F HA 0.103 4.566 4.527 -0.107 0.000 0.292 567 F C 1.613 177.397 175.800 -0.026 0.000 1.109 567 F CA 0.329 58.340 58.000 0.018 0.000 1.450 567 F CB -0.256 38.788 39.000 0.073 0.000 1.114 567 F HN 0.428 nan 8.300 nan 0.000 0.560 568 Q N 1.061 120.934 119.800 0.122 0.000 2.396 568 Q HA 0.576 4.854 4.340 -0.103 0.000 0.221 568 Q C -0.191 175.819 176.000 0.016 0.000 1.025 568 Q CA -0.682 55.134 55.803 0.021 0.000 0.946 568 Q CB 0.946 29.676 28.738 -0.012 0.000 1.224 568 Q HN 0.105 nan 8.270 nan 0.000 0.539 569 A N 2.009 124.830 122.820 0.002 0.000 2.409 569 A HA 0.335 4.593 4.320 -0.103 0.000 0.267 569 A C -0.959 176.636 177.584 0.017 0.000 1.127 569 A CA -0.527 51.527 52.037 0.028 0.000 0.795 569 A CB -0.407 18.612 19.000 0.031 0.000 1.061 569 A HN 0.782 nan 8.150 nan 0.000 0.502 570 N N 2.001 120.725 118.700 0.039 0.000 2.269 570 N HA 0.396 5.074 4.740 -0.103 0.000 0.304 570 N C -1.279 174.350 175.510 0.199 0.000 1.072 570 N CA -0.814 52.256 53.050 0.033 0.000 0.802 570 N CB 1.405 39.799 38.487 -0.155 0.000 1.348 570 N HN 0.598 nan 8.380 nan 0.000 0.484 571 N N 1.075 119.883 118.700 0.181 0.000 2.438 571 N HA 0.138 4.817 4.740 -0.103 0.000 0.282 571 N C -1.297 174.381 175.510 0.279 0.000 1.037 571 N CA -0.325 52.855 53.050 0.216 0.000 0.942 571 N CB 1.029 39.596 38.487 0.133 0.000 1.136 571 N HN 0.525 nan 8.380 nan 0.000 0.481 572 Y N 4.028 124.327 120.300 -0.001 0.000 2.304 572 Y HA 0.315 4.802 4.550 -0.105 0.000 0.328 572 Y C -1.288 174.541 175.900 -0.119 0.000 1.123 572 Y CA -1.312 56.563 58.100 -0.375 0.000 1.218 572 Y CB 1.089 38.968 38.460 -0.969 0.000 1.207 572 Y HN 0.493 nan 8.280 nan 0.000 0.495 573 P HA -0.000 nan 4.420 nan 0.000 0.268 573 P C 0.988 178.108 177.300 -0.300 0.000 1.248 573 P CA 0.690 63.032 63.100 -1.264 0.000 0.851 573 P CB 0.246 31.185 31.700 -1.269 0.000 1.238 574 H N 2.273 121.218 119.070 -0.208 0.000 2.321 574 H HA -0.143 4.352 4.556 -0.102 0.000 0.295 574 H C 0.643 175.963 175.328 -0.013 0.000 1.102 574 H CA 2.083 58.084 56.048 -0.080 0.000 1.266 574 H CB -0.635 29.099 29.762 -0.047 0.000 1.363 574 H HN -0.008 nan 8.280 nan 0.000 0.492 575 D N -0.668 119.696 120.400 -0.060 0.000 2.325 575 D HA 0.061 4.639 4.640 -0.103 0.000 0.225 575 D C -0.476 175.735 176.300 -0.148 0.000 1.096 575 D CA 0.049 53.943 54.000 -0.176 0.000 0.844 575 D CB -0.222 40.461 40.800 -0.197 0.000 0.925 575 D HN 0.156 nan 8.370 nan 0.000 0.513 576 F N 0.556 120.421 119.950 -0.143 0.000 2.507 576 F HA 0.436 4.903 4.527 -0.100 0.000 0.327 576 F C 0.460 176.227 175.800 -0.055 0.000 1.068 576 F CA -1.284 56.668 58.000 -0.080 0.000 0.965 576 F CB 1.804 40.789 39.000 -0.026 0.000 1.192 576 F HN -0.293 nan 8.300 nan 0.000 0.476 577 V N -1.529 118.460 119.914 0.124 0.000 3.147 577 V HA 0.482 4.541 4.120 -0.103 0.000 0.306 577 V C -0.930 175.217 176.094 0.089 0.000 1.209 577 V CA -1.066 61.279 62.300 0.074 0.000 1.023 577 V CB 1.831 33.657 31.823 0.004 0.000 1.059 577 V HN 0.710 nan 8.190 nan 0.000 0.435 578 D N 0.816 121.259 120.400 0.070 0.000 2.455 578 D HA 0.086 4.664 4.640 -0.103 0.000 0.241 578 D C 1.171 177.493 176.300 0.037 0.000 1.138 578 D CA 0.334 54.373 54.000 0.065 0.000 0.877 578 D CB 1.721 42.551 40.800 0.050 0.000 1.187 578 D HN 0.802 nan 8.370 nan 0.000 0.451 579 c N 2.199 120.822 118.600 0.038 0.000 2.403 579 c HA -0.145 4.363 4.570 -0.103 0.000 0.279 579 c C 2.800 176.888 174.090 -0.004 0.000 1.269 579 c CA 0.612 56.947 56.329 0.010 0.000 1.774 579 c CB -0.938 41.577 42.510 0.009 0.000 1.993 579 c HN 0.644 nan 8.230 nan 0.000 0.496 580 S N -0.724 114.979 115.700 0.004 0.000 2.465 580 S HA -0.158 4.250 4.470 -0.103 0.000 0.241 580 S C 1.764 176.360 174.600 -0.007 0.000 1.000 580 S CA 1.484 59.683 58.200 -0.002 0.000 0.964 580 S CB -0.260 62.943 63.200 0.005 0.000 0.763 580 S HN 0.745 nan 8.310 nan 0.000 0.512 581 T N 0.881 115.430 114.554 -0.009 0.000 3.069 581 T HA 0.239 4.528 4.350 -0.103 0.000 0.252 581 T C 0.141 174.824 174.700 -0.029 0.000 1.053 581 T CA 0.043 62.134 62.100 -0.015 0.000 0.964 581 T CB 0.305 69.166 68.868 -0.012 0.000 1.005 581 T HN -0.009 nan 8.240 nan 0.000 0.532 582 V N 3.009 122.903 119.914 -0.035 0.000 2.407 582 V HA 0.234 4.292 4.120 -0.103 0.000 0.278 582 V C -0.187 175.880 176.094 -0.044 0.000 1.037 582 V CA -1.124 61.147 62.300 -0.049 0.000 0.900 582 V CB 1.132 32.919 31.823 -0.060 0.000 0.983 582 V HN 0.362 nan 8.190 nan 0.000 0.459 583 D N 4.118 124.493 120.400 -0.042 0.000 2.667 583 D HA 0.028 4.606 4.640 -0.103 0.000 0.226 583 D C 0.095 176.371 176.300 -0.040 0.000 1.137 583 D CA 1.094 55.075 54.000 -0.033 0.000 0.855 583 D CB 0.374 41.158 40.800 -0.027 0.000 1.194 583 D HN 0.498 nan 8.370 nan 0.000 0.492 584 K N 0.801 121.180 120.400 -0.035 0.000 2.281 584 K HA 0.489 4.748 4.320 -0.103 0.000 0.242 584 K C -0.739 175.836 176.600 -0.042 0.000 0.971 584 K CA -1.261 54.997 56.287 -0.049 0.000 0.834 584 K CB 1.692 34.163 32.500 -0.049 0.000 1.181 584 K HN 0.231 nan 8.250 nan 0.000 0.435 585 L N 1.830 123.013 121.223 -0.067 0.000 2.361 585 L HA 0.149 4.427 4.340 -0.103 0.000 0.278 585 L C -0.638 176.203 176.870 -0.048 0.000 1.113 585 L CA 0.239 55.038 54.840 -0.067 0.000 0.849 585 L CB 0.329 42.306 42.059 -0.136 0.000 1.155 585 L HN 0.479 nan 8.230 nan 0.000 0.452 586 D N 4.086 124.499 120.400 0.023 0.000 2.313 586 D HA 0.206 4.784 4.640 -0.103 0.000 0.239 586 D C 0.627 177.025 176.300 0.163 0.000 1.142 586 D CA 0.014 54.054 54.000 0.067 0.000 0.847 586 D CB 0.798 41.650 40.800 0.087 0.000 1.082 586 D HN 0.664 nan 8.370 nan 0.000 0.480 587 L N 2.572 123.851 121.223 0.092 0.000 2.529 587 L HA -0.001 4.277 4.340 -0.103 0.000 0.223 587 L C 2.255 179.331 176.870 0.343 0.000 1.113 587 L CA 0.168 55.117 54.840 0.182 0.000 0.861 587 L CB -0.169 41.836 42.059 -0.090 0.000 1.012 587 L HN 0.402 nan 8.230 nan 0.000 0.461 588 S N 0.208 116.022 115.700 0.191 0.000 2.423 588 S HA -0.132 4.276 4.470 -0.103 0.000 0.238 588 S C -0.667 174.031 174.600 0.162 0.000 1.028 588 S CA 0.857 59.138 58.200 0.135 0.000 1.000 588 S CB -1.695 61.548 63.200 0.073 0.000 0.797 588 S HN 0.270 nan 8.310 nan 0.000 0.487 589 P HA -0.001 nan 4.420 nan 0.000 0.231 589 P C 0.636 177.891 177.300 -0.076 0.000 1.158 589 P CA 0.739 63.845 63.100 0.011 0.000 0.763 589 P CB -0.167 31.462 31.700 -0.118 0.000 0.805 590 W N -0.719 120.610 121.300 0.047 0.000 3.278 590 W HA 0.383 4.994 4.660 -0.081 0.000 0.308 590 W C 0.412 176.937 176.519 0.010 0.000 1.253 590 W CA -0.458 56.940 57.345 0.089 0.000 1.759 590 W CB 0.036 29.561 29.460 0.109 0.000 1.093 590 W HN -0.150 nan 8.180 nan 0.000 0.648 591 A N 1.280 124.170 122.820 0.117 0.000 2.491 591 A HA 0.284 4.542 4.320 -0.103 0.000 0.261 591 A C 0.205 177.797 177.584 0.012 0.000 1.101 591 A CA 0.638 52.671 52.037 -0.007 0.000 0.772 591 A CB 0.177 19.176 19.000 -0.001 0.000 1.043 591 A HN -0.019 nan 8.150 nan 0.000 0.501 592 S N 2.869 118.562 115.700 -0.013 0.000 2.577 592 S HA 0.330 4.738 4.470 -0.103 0.000 0.294 592 S C 0.651 175.325 174.600 0.124 0.000 1.161 592 S CA -0.580 57.681 58.200 0.102 0.000 1.143 592 S CB 0.372 63.726 63.200 0.257 0.000 0.991 592 S HN 0.817 nan 8.310 nan 0.000 0.475 593 R N 2.175 122.723 120.500 0.079 0.000 3.255 593 R HA 0.251 4.529 4.340 -0.103 0.000 0.268 593 R C 0.480 176.812 176.300 0.053 0.000 1.121 593 R CA -0.030 56.102 56.100 0.053 0.000 1.133 593 R CB 0.234 30.550 30.300 0.027 0.000 1.038 593 R HN 0.623 nan 8.270 nan 0.000 0.523 594 E N -0.329 119.876 120.200 0.009 0.000 2.416 594 E HA 0.247 4.535 4.350 -0.103 0.000 0.280 594 E C -0.972 175.623 176.600 -0.008 0.000 1.055 594 E CA -1.057 55.342 56.400 -0.002 0.000 0.825 594 E CB 1.015 30.683 29.700 -0.053 0.000 1.312 594 E HN 0.536 nan 8.360 nan 0.000 0.452 595 N N 0.000 118.698 118.700 -0.003 0.000 1.763 595 N HA 0.000 4.678 4.740 -0.103 0.000 0.220 595 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 595 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667