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 3erh_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 GIDPLTRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKFSFS 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 0.000 174.766 174.600 0.276 0.000 1.055 1 S CA 0.000 58.303 58.200 0.172 0.000 1.107 1 S CB 0.000 63.265 63.200 0.109 0.000 0.593 2 W N 1.878 123.193 121.300 0.025 0.000 2.671 2 W HA 0.414 4.916 4.660 -0.263 0.000 0.360 2 W C 0.021 176.555 176.519 0.026 0.000 1.128 2 W CA -0.627 56.732 57.345 0.022 0.000 1.184 2 W CB 0.852 30.324 29.460 0.020 0.000 1.415 2 W HN 0.792 nan 8.180 nan 0.000 0.604 3 E N 1.362 120.997 120.200 -0.943 0.000 3.691 3 E HA -0.177 4.015 4.350 -0.263 0.000 0.274 3 E C 0.959 177.454 176.600 -0.176 0.000 0.807 3 E CA 0.636 56.716 56.400 -0.533 0.000 0.979 3 E CB 0.525 29.939 29.700 -0.476 0.000 0.904 3 E HN 0.392 nan 8.360 nan 0.000 0.568 4 V N 1.577 121.405 119.914 -0.143 0.000 3.563 4 V HA 0.338 4.300 4.120 -0.263 0.000 0.299 4 V C 0.871 176.945 176.094 -0.033 0.000 1.290 4 V CA 0.636 62.904 62.300 -0.053 0.000 1.201 4 V CB 0.456 32.253 31.823 -0.043 0.000 1.045 4 V HN 0.586 nan 8.190 nan 0.000 0.425 5 G N -1.229 107.543 108.800 -0.047 0.000 5.602 5 G HA2 0.167 3.969 3.960 -0.263 0.000 0.197 5 G HA3 0.167 3.969 3.960 -0.263 0.000 0.197 5 G C -0.233 174.660 174.900 -0.011 0.000 0.705 5 G CA 0.089 45.177 45.100 -0.020 0.000 0.662 5 G HN 0.329 nan 8.290 nan 0.000 0.365 6 c N 0.530 119.133 118.600 0.006 0.000 2.656 6 c HA 0.777 5.189 4.570 -0.263 0.000 0.391 6 c C 1.083 175.192 174.090 0.032 0.000 1.300 6 c CA 1.491 57.838 56.329 0.029 0.000 2.302 6 c CB 0.230 42.783 42.510 0.072 0.000 2.655 6 c HN 1.167 nan 8.230 nan 0.000 0.656 7 G N 2.057 110.874 108.800 0.028 0.000 1.959 7 G HA2 0.527 4.329 3.960 -0.263 0.000 0.289 7 G HA3 0.527 4.329 3.960 -0.263 0.000 0.289 7 G C -0.615 174.292 174.900 0.013 0.000 1.705 7 G CA 0.293 45.407 45.100 0.023 0.000 0.913 7 G HN 1.283 nan 8.290 nan 0.000 0.686 8 A N 3.083 125.905 122.820 0.004 0.000 2.708 8 A HA 0.691 4.854 4.320 -0.263 0.000 0.293 8 A C -0.914 176.666 177.584 -0.006 0.000 1.303 8 A CA -0.720 51.311 52.037 -0.009 0.000 0.949 8 A CB -0.282 18.698 19.000 -0.033 0.000 1.121 8 A HN 0.493 nan 8.150 nan 0.000 0.542 9 P HA 0.128 nan 4.420 nan 0.000 0.278 9 P C 0.126 177.437 177.300 0.018 0.000 1.270 9 P CA -0.164 62.947 63.100 0.018 0.000 0.800 9 P CB 0.351 32.069 31.700 0.031 0.000 1.142 10 V N 2.232 122.164 119.914 0.029 0.000 2.529 10 V HA -0.001 3.961 4.120 -0.263 0.000 0.292 10 V C -1.130 174.981 176.094 0.028 0.000 1.028 10 V CA -0.553 61.764 62.300 0.029 0.000 1.074 10 V CB -0.023 31.824 31.823 0.041 0.000 0.958 10 V HN 0.616 nan 8.190 nan 0.000 0.481 11 P HA -0.095 nan 4.420 nan 0.000 0.212 11 P C 0.207 177.522 177.300 0.025 0.000 1.027 11 P CA 0.495 63.607 63.100 0.020 0.000 0.913 11 P CB -0.067 31.642 31.700 0.014 0.000 0.573 12 L N -0.581 120.656 121.223 0.022 0.000 2.700 12 L HA 0.004 4.187 4.340 -0.263 0.000 0.276 12 L C -0.116 176.771 176.870 0.029 0.000 1.200 12 L CA 0.257 55.111 54.840 0.023 0.000 0.951 12 L CB -1.170 40.900 42.059 0.019 0.000 1.226 12 L HN -0.087 nan 8.230 nan 0.000 0.489 13 V N 1.462 121.395 119.914 0.032 0.000 2.808 13 V HA 0.671 4.633 4.120 -0.263 0.000 0.308 13 V C -0.376 175.740 176.094 0.036 0.000 1.099 13 V CA -0.972 61.351 62.300 0.038 0.000 0.920 13 V CB 2.136 33.988 31.823 0.049 0.000 1.014 13 V HN 0.579 nan 8.190 nan 0.000 0.425 14 K N 2.206 122.628 120.400 0.036 0.000 2.581 14 K HA 0.492 4.654 4.320 -0.263 0.000 0.249 14 K C -1.364 175.257 176.600 0.036 0.000 0.966 14 K CA -0.304 56.002 56.287 0.033 0.000 0.811 14 K CB 2.107 34.622 32.500 0.026 0.000 1.223 14 K HN 0.924 nan 8.250 nan 0.000 0.438 15 c N 1.308 119.932 118.600 0.040 0.000 2.539 15 c HA 0.153 4.565 4.570 -0.263 0.000 0.392 15 c C 1.931 176.042 174.090 0.034 0.000 1.269 15 c CA -0.486 55.869 56.329 0.044 0.000 2.250 15 c CB 0.278 42.819 42.510 0.053 0.000 2.584 15 c HN 0.818 nan 8.230 nan 0.000 0.589 16 D N 0.558 120.978 120.400 0.033 0.000 2.323 16 D HA -0.068 4.414 4.640 -0.263 0.000 0.209 16 D C 0.791 177.101 176.300 0.017 0.000 0.973 16 D CA 0.485 54.499 54.000 0.022 0.000 0.874 16 D CB 0.082 40.893 40.800 0.018 0.000 0.930 16 D HN 0.788 nan 8.370 nan 0.000 0.521 17 E N -0.279 119.936 120.200 0.026 0.000 2.494 17 E HA -0.276 3.916 4.350 -0.263 0.000 0.249 17 E C 0.002 176.603 176.600 0.002 0.000 1.184 17 E CA 0.697 57.108 56.400 0.018 0.000 0.727 17 E CB -1.624 28.085 29.700 0.015 0.000 1.281 17 E HN 0.507 nan 8.360 nan 0.000 0.405 18 N N -1.524 117.174 118.700 -0.004 0.000 1.874 18 N HA -0.046 4.536 4.740 -0.263 0.000 0.244 18 N C -0.590 174.889 175.510 -0.051 0.000 1.422 18 N CA 0.242 53.276 53.050 -0.027 0.000 0.727 18 N CB 0.697 39.167 38.487 -0.028 0.000 1.128 18 N HN 0.026 nan 8.380 nan 0.000 0.566 19 S N 2.279 117.959 115.700 -0.034 0.000 2.516 19 S HA 0.139 4.451 4.470 -0.263 0.000 0.282 19 S C -1.615 172.915 174.600 -0.117 0.000 1.286 19 S CA -0.855 57.294 58.200 -0.086 0.000 1.066 19 S CB 0.662 63.846 63.200 -0.026 0.000 0.884 19 S HN 0.132 nan 8.310 nan 0.000 0.491 20 P HA 0.147 nan 4.420 nan 0.000 0.257 20 P C -0.984 175.993 177.300 -0.539 0.000 1.281 20 P CA 0.153 63.002 63.100 -0.417 0.000 0.826 20 P CB -0.008 31.304 31.700 -0.647 0.000 1.237 21 Y N 0.120 120.281 120.300 -0.231 0.000 2.446 21 Y HA 0.436 4.826 4.550 -0.268 0.000 0.345 21 Y C 1.218 176.725 175.900 -0.656 0.000 0.984 21 Y CA -1.586 56.249 58.100 -0.441 0.000 1.058 21 Y CB 1.173 39.471 38.460 -0.271 0.000 1.220 21 Y HN -0.283 nan 8.280 nan 0.000 0.455 22 R N 0.446 120.508 120.500 -0.730 0.000 2.738 22 R HA 0.306 4.488 4.340 -0.263 0.000 0.268 22 R C 0.321 176.476 176.300 -0.242 0.000 1.062 22 R CA -0.123 55.581 56.100 -0.660 0.000 1.158 22 R CB 0.218 30.221 30.300 -0.495 0.000 1.046 22 R HN 0.790 nan 8.270 nan 0.000 0.493 23 T N -1.462 113.022 114.554 -0.116 0.000 2.816 23 T HA 0.183 4.375 4.350 -0.263 0.000 0.282 23 T C 1.495 176.200 174.700 0.008 0.000 0.993 23 T CA -0.918 61.170 62.100 -0.020 0.000 0.994 23 T CB 0.692 69.579 68.868 0.032 0.000 1.025 23 T HN 0.270 nan 8.240 nan 0.000 0.529 24 I N 1.598 122.191 120.570 0.038 0.000 2.286 24 I HA -0.101 3.912 4.170 -0.263 0.000 0.245 24 I C 2.896 179.073 176.117 0.101 0.000 1.104 24 I CA 1.965 63.305 61.300 0.067 0.000 1.397 24 I CB -1.643 36.401 38.000 0.073 0.000 1.072 24 I HN 0.985 nan 8.210 nan 0.000 0.417 25 T N -1.847 112.767 114.554 0.101 0.000 3.118 25 T HA 0.142 4.334 4.350 -0.263 0.000 0.260 25 T C 1.610 176.412 174.700 0.170 0.000 1.139 25 T CA 0.870 63.043 62.100 0.122 0.000 1.085 25 T CB -0.039 68.889 68.868 0.101 0.000 0.934 25 T HN 0.517 nan 8.240 nan 0.000 0.518 26 G N 0.947 109.865 108.800 0.197 0.000 2.225 26 G HA2 -0.224 3.578 3.960 -0.263 0.000 0.254 26 G HA3 -0.224 3.578 3.960 -0.263 0.000 0.254 26 G C -0.125 174.969 174.900 0.323 0.000 0.988 26 G CA 0.057 45.361 45.100 0.340 0.000 0.625 26 G HN 0.599 nan 8.290 nan 0.000 0.527 27 D N -0.564 119.958 120.400 0.204 0.000 2.378 27 D HA 0.315 4.797 4.640 -0.263 0.000 0.238 27 D C 1.510 177.901 176.300 0.152 0.000 1.180 27 D CA 1.134 55.237 54.000 0.171 0.000 0.895 27 D CB 0.834 41.705 40.800 0.118 0.000 1.192 27 D HN 0.730 nan 8.370 nan 0.000 0.438 28 c N 0.733 119.419 118.600 0.143 0.000 4.784 28 c HA -0.175 4.237 4.570 -0.263 0.000 0.261 28 c C 2.035 176.208 174.090 0.137 0.000 1.492 28 c CA 0.163 56.567 56.329 0.124 0.000 1.622 28 c CB -2.463 40.108 42.510 0.102 0.000 1.855 28 c HN 0.768 nan 8.230 nan 0.000 0.662 29 N N 1.723 120.510 118.700 0.145 0.000 2.080 29 N HA -0.106 4.476 4.740 -0.263 0.000 0.189 29 N C 0.477 176.027 175.510 0.065 0.000 1.036 29 N CA 1.416 54.496 53.050 0.050 0.000 0.846 29 N CB -0.125 38.226 38.487 -0.226 0.000 1.015 29 N HN 0.800 nan 8.380 nan 0.000 0.423 30 N N 0.746 119.552 118.700 0.175 0.000 2.455 30 N HA 0.083 4.666 4.740 -0.263 0.000 0.280 30 N C 0.681 176.275 175.510 0.139 0.000 1.055 30 N CA -0.098 53.072 53.050 0.199 0.000 0.961 30 N CB 1.066 39.697 38.487 0.240 0.000 1.121 30 N HN 0.136 nan 8.380 nan 0.000 0.476 31 R N 2.438 123.010 120.500 0.119 0.000 2.075 31 R HA 0.099 4.282 4.340 -0.263 0.000 0.226 31 R C 1.893 178.237 176.300 0.073 0.000 1.114 31 R CA 1.052 57.201 56.100 0.082 0.000 0.972 31 R CB 0.182 30.520 30.300 0.064 0.000 0.869 31 R HN 0.546 nan 8.270 nan 0.000 0.437 32 R N -0.535 120.009 120.500 0.073 0.000 2.115 32 R HA 0.026 4.209 4.340 -0.263 0.000 0.230 32 R C 0.664 177.001 176.300 0.062 0.000 1.111 32 R CA 0.906 57.039 56.100 0.056 0.000 0.976 32 R CB 0.093 30.420 30.300 0.044 0.000 0.870 32 R HN -0.053 nan 8.270 nan 0.000 0.445 33 S N 0.505 116.255 115.700 0.083 0.000 2.158 33 S HA 0.232 4.544 4.470 -0.263 0.000 0.160 33 S C -1.917 172.750 174.600 0.112 0.000 1.693 33 S CA -1.664 56.588 58.200 0.087 0.000 1.251 33 S CB 1.038 64.289 63.200 0.086 0.000 1.153 33 S HN -0.040 nan 8.310 nan 0.000 0.439 34 P HA -0.180 nan 4.420 nan 0.000 0.218 34 P C 1.171 178.553 177.300 0.136 0.000 1.152 34 P CA 1.460 64.629 63.100 0.116 0.000 0.857 34 P CB 0.084 31.837 31.700 0.088 0.000 0.787 35 A N -1.185 121.705 122.820 0.116 0.000 2.167 35 A HA 0.017 4.179 4.320 -0.263 0.000 0.214 35 A C 1.110 178.774 177.584 0.134 0.000 1.151 35 A CA 0.054 52.161 52.037 0.116 0.000 0.735 35 A CB -0.975 18.076 19.000 0.084 0.000 0.802 35 A HN 0.096 nan 8.150 nan 0.000 0.467 36 L N 0.617 121.932 121.223 0.152 0.000 2.615 36 L HA 0.316 4.498 4.340 -0.263 0.000 0.271 36 L C 1.513 178.492 176.870 0.182 0.000 1.183 36 L CA 1.566 56.499 54.840 0.156 0.000 0.933 36 L CB -0.499 41.669 42.059 0.182 0.000 1.199 36 L HN 0.669 nan 8.230 nan 0.000 0.487 37 G N 2.736 111.544 108.800 0.014 0.000 2.199 37 G HA2 -0.220 3.582 3.960 -0.263 0.000 0.254 37 G HA3 -0.220 3.582 3.960 -0.263 0.000 0.254 37 G C 0.566 175.403 174.900 -0.106 0.000 0.982 37 G CA 0.282 45.221 45.100 -0.267 0.000 0.632 37 G HN 1.086 nan 8.290 nan 0.000 0.529 38 A N 0.282 123.157 122.820 0.093 0.000 2.406 38 A HA 0.824 4.986 4.320 -0.263 0.000 0.243 38 A C 1.100 178.730 177.584 0.077 0.000 1.082 38 A CA 1.120 53.237 52.037 0.133 0.000 0.786 38 A CB 0.323 19.405 19.000 0.136 0.000 1.029 38 A HN 2.092 nan 8.150 nan 0.000 0.495 39 A N 0.835 123.714 122.820 0.097 0.000 2.296 39 A HA 0.483 4.645 4.320 -0.263 0.000 0.264 39 A C 0.803 178.426 177.584 0.066 0.000 1.097 39 A CA 0.045 52.132 52.037 0.083 0.000 0.811 39 A CB -0.182 18.884 19.000 0.109 0.000 1.072 39 A HN 1.238 nan 8.150 nan 0.000 0.495 40 N N -0.560 118.172 118.700 0.053 0.000 2.735 40 N HA -0.124 4.458 4.740 -0.263 0.000 0.248 40 N C -0.395 175.129 175.510 0.024 0.000 1.083 40 N CA 1.147 54.214 53.050 0.029 0.000 0.703 40 N CB -0.680 37.826 38.487 0.031 0.000 1.005 40 N HN 0.645 nan 8.380 nan 0.000 0.550 41 R N -0.359 120.158 120.500 0.028 0.000 2.912 41 R HA 0.719 4.901 4.340 -0.263 0.000 0.262 41 R C 0.020 176.338 176.300 0.029 0.000 1.057 41 R CA -0.462 55.656 56.100 0.031 0.000 0.981 41 R CB 0.979 31.302 30.300 0.039 0.000 1.201 41 R HN 0.122 nan 8.270 nan 0.000 0.484 42 A N 1.416 124.260 122.820 0.040 0.000 2.445 42 A HA 0.312 4.474 4.320 -0.263 0.000 0.242 42 A C 0.256 177.864 177.584 0.041 0.000 1.075 42 A CA -0.267 51.798 52.037 0.047 0.000 0.777 42 A CB 0.045 19.084 19.000 0.065 0.000 1.013 42 A HN 0.537 nan 8.150 nan 0.000 0.493 43 L N 1.282 122.529 121.223 0.041 0.000 2.461 43 L HA 0.347 4.529 4.340 -0.263 0.000 0.272 43 L C 1.091 177.975 176.870 0.023 0.000 1.197 43 L CA -0.128 54.726 54.840 0.024 0.000 0.836 43 L CB 0.608 42.694 42.059 0.045 0.000 1.105 43 L HN 0.825 nan 8.230 nan 0.000 0.477 44 A N 3.951 126.766 122.820 -0.010 0.000 2.407 44 A HA 0.421 4.584 4.320 -0.263 0.000 0.248 44 A C -0.131 177.452 177.584 -0.002 0.000 1.082 44 A CA -0.416 51.639 52.037 0.031 0.000 0.785 44 A CB 0.264 19.311 19.000 0.079 0.000 1.020 44 A HN 0.610 nan 8.150 nan 0.000 0.489 45 R N 1.643 122.209 120.500 0.110 0.000 2.246 45 R HA 0.132 4.314 4.340 -0.263 0.000 0.332 45 R C -0.387 176.102 176.300 0.315 0.000 0.974 45 R CA -0.348 55.839 56.100 0.146 0.000 0.837 45 R CB 0.746 31.136 30.300 0.149 0.000 1.145 45 R HN 0.951 nan 8.270 nan 0.000 0.467 46 W N 2.332 123.717 121.300 0.143 0.000 2.770 46 W HA 0.203 4.704 4.660 -0.265 0.000 0.256 46 W C 0.369 176.941 176.519 0.088 0.000 1.291 46 W CA 0.194 57.623 57.345 0.140 0.000 1.396 46 W CB 0.074 29.588 29.460 0.090 0.000 1.114 46 W HN 0.267 nan 8.180 nan 0.000 0.637 47 L N -0.503 120.877 121.223 0.262 0.000 2.465 47 L HA 0.348 4.530 4.340 -0.263 0.000 0.257 47 L C -2.249 174.659 176.870 0.063 0.000 0.988 47 L CA -2.047 52.825 54.840 0.053 0.000 0.827 47 L CB 2.216 44.108 42.059 -0.280 0.000 1.397 47 L HN -0.507 nan 8.230 nan 0.000 0.410 48 P HA 0.135 nan 4.420 nan 0.000 0.269 48 P C -0.777 176.531 177.300 0.013 0.000 1.209 48 P CA -0.218 62.906 63.100 0.040 0.000 0.776 48 P CB 0.641 32.361 31.700 0.032 0.000 0.876 49 A N 2.614 125.446 122.820 0.019 0.000 2.445 49 A HA 0.166 4.328 4.320 -0.263 0.000 0.242 49 A C 0.041 177.552 177.584 -0.121 0.000 1.075 49 A CA -0.088 51.895 52.037 -0.091 0.000 0.777 49 A CB -0.046 18.893 19.000 -0.102 0.000 1.013 49 A HN 0.559 nan 8.150 nan 0.000 0.493 50 E N 0.845 120.916 120.200 -0.214 0.000 2.182 50 E HA 0.448 4.641 4.350 -0.263 0.000 0.258 50 E C -1.831 174.700 176.600 -0.115 0.000 0.879 50 E CA -0.078 56.318 56.400 -0.008 0.000 0.754 50 E CB 1.343 31.127 29.700 0.140 0.000 1.162 50 E HN 0.606 nan 8.360 nan 0.000 0.419 51 Y N 0.619 120.897 120.300 -0.036 0.000 2.524 51 Y HA 0.104 4.496 4.550 -0.263 0.000 0.344 51 Y C 1.548 177.006 175.900 -0.737 0.000 1.012 51 Y CA -0.883 57.005 58.100 -0.353 0.000 1.068 51 Y CB 1.555 39.850 38.460 -0.276 0.000 1.249 51 Y HN 0.526 nan 8.280 nan 0.000 0.468 52 E N 0.845 120.483 120.200 -0.937 0.000 2.097 52 E HA -0.249 3.943 4.350 -0.263 0.000 0.196 52 E C 0.400 176.781 176.600 -0.367 0.000 1.000 52 E CA 1.983 57.827 56.400 -0.927 0.000 0.804 52 E CB 0.086 29.446 29.700 -0.567 0.000 0.740 52 E HN 0.799 nan 8.360 nan 0.000 0.454 53 D N -1.814 118.425 120.400 -0.268 0.000 2.525 53 D HA 0.110 4.592 4.640 -0.263 0.000 0.229 53 D C 1.032 177.257 176.300 -0.125 0.000 1.202 53 D CA 0.451 54.349 54.000 -0.170 0.000 0.828 53 D CB 0.252 40.939 40.800 -0.188 0.000 1.008 53 D HN 0.331 nan 8.370 nan 0.000 0.493 54 G N 0.450 109.204 108.800 -0.076 0.000 2.205 54 G HA2 -0.359 3.444 3.960 -0.263 0.000 0.269 54 G HA3 -0.359 3.444 3.960 -0.263 0.000 0.269 54 G C 0.774 175.682 174.900 0.014 0.000 0.977 54 G CA 1.046 46.149 45.100 0.005 0.000 0.652 54 G HN 0.479 nan 8.290 nan 0.000 0.539 55 L N -2.575 118.577 121.223 -0.117 0.000 2.641 55 L HA 0.631 4.813 4.340 -0.263 0.000 0.207 55 L C 2.314 178.774 176.870 -0.683 0.000 1.049 55 L CA 1.154 55.847 54.840 -0.246 0.000 0.866 55 L CB 0.113 42.024 42.059 -0.247 0.000 1.264 55 L HN 0.424 nan 8.230 nan 0.000 0.483 56 A N -1.183 121.099 122.820 -0.896 0.000 2.414 56 A HA 0.352 4.514 4.320 -0.263 0.000 0.165 56 A C 0.294 177.213 177.584 -1.109 0.000 1.718 56 A CA -0.330 50.904 52.037 -1.338 0.000 1.268 56 A CB 0.261 18.739 19.000 -0.869 0.000 1.547 56 A HN 0.041 nan 8.150 nan 0.000 0.462 57 L N 2.509 123.273 121.223 -0.765 0.000 2.361 57 L HA 0.300 4.483 4.340 -0.263 0.000 0.278 57 L C -2.425 174.189 176.870 -0.426 0.000 1.113 57 L CA -1.801 52.583 54.840 -0.761 0.000 0.849 57 L CB 0.773 42.380 42.059 -0.752 0.000 1.155 57 L HN 0.090 nan 8.230 nan 0.000 0.452 58 P HA 0.031 nan 4.420 nan 0.000 0.270 58 P C -0.674 176.594 177.300 -0.053 0.000 1.223 58 P CA -0.194 62.846 63.100 -0.099 0.000 0.785 58 P CB 0.405 31.978 31.700 -0.212 0.000 0.923 59 F N 0.536 120.571 119.950 0.141 0.000 2.443 59 F HA 0.387 4.756 4.527 -0.263 0.000 0.353 59 F C 1.844 177.793 175.800 0.248 0.000 1.101 59 F CA 1.742 59.841 58.000 0.165 0.000 1.226 59 F CB 0.172 39.252 39.000 0.134 0.000 1.140 59 F HN 0.641 nan 8.300 nan 0.000 0.557 60 G N 2.721 111.773 108.800 0.421 0.000 2.195 60 G HA2 -0.278 3.524 3.960 -0.263 0.000 0.224 60 G HA3 -0.278 3.524 3.960 -0.263 0.000 0.224 60 G C 0.947 176.084 174.900 0.395 0.000 0.990 60 G CA 0.131 45.450 45.100 0.366 0.000 0.639 60 G HN 0.761 nan 8.290 nan 0.000 0.514 61 W N 1.677 123.065 121.300 0.147 0.000 2.413 61 W HA 0.128 4.630 4.660 -0.263 0.000 0.315 61 W C 0.205 176.753 176.519 0.049 0.000 1.186 61 W CA 1.872 59.254 57.345 0.060 0.000 1.326 61 W CB -0.224 29.133 29.460 -0.173 0.000 1.153 61 W HN 0.174 nan 8.180 nan 0.000 0.489 62 T N 2.742 117.467 114.554 0.286 0.000 2.794 62 T HA 0.104 4.296 4.350 -0.263 0.000 0.304 62 T C 0.721 175.483 174.700 0.103 0.000 0.973 62 T CA -0.189 62.001 62.100 0.149 0.000 0.972 62 T CB 1.291 70.267 68.868 0.180 0.000 0.952 62 T HN -0.016 nan 8.240 nan 0.000 0.509 63 Q N 2.297 122.123 119.800 0.044 0.000 2.156 63 Q HA -0.260 3.922 4.340 -0.263 0.000 0.211 63 Q C 2.482 178.518 176.000 0.060 0.000 0.995 63 Q CA 1.836 57.666 55.803 0.045 0.000 0.877 63 Q CB -0.192 28.550 28.738 0.006 0.000 0.920 63 Q HN 0.702 nan 8.270 nan 0.000 0.416 64 R N 0.192 120.724 120.500 0.053 0.000 2.119 64 R HA 0.053 4.235 4.340 -0.263 0.000 0.222 64 R C 0.221 176.563 176.300 0.070 0.000 1.088 64 R CA 0.534 56.665 56.100 0.052 0.000 0.984 64 R CB -0.141 30.182 30.300 0.037 0.000 0.884 64 R HN -0.015 nan 8.270 nan 0.000 0.447 65 K N 2.702 123.156 120.400 0.090 0.000 2.416 65 K HA 0.030 4.192 4.320 -0.263 0.000 0.283 65 K C -0.062 176.635 176.600 0.161 0.000 1.037 65 K CA 0.417 56.772 56.287 0.112 0.000 0.995 65 K CB 1.171 33.739 32.500 0.112 0.000 0.938 65 K HN 0.317 nan 8.250 nan 0.000 0.475 66 T N 0.364 115.008 114.554 0.150 0.000 2.923 66 T HA 0.374 4.566 4.350 -0.263 0.000 0.281 66 T C -0.114 174.718 174.700 0.220 0.000 0.995 66 T CA -1.021 61.175 62.100 0.161 0.000 0.985 66 T CB 1.522 70.428 68.868 0.065 0.000 1.114 66 T HN 0.552 nan 8.240 nan 0.000 0.548 67 R N 0.931 121.509 120.500 0.129 0.000 2.337 67 R HA 0.307 4.489 4.340 -0.263 0.000 0.319 67 R C -0.364 175.924 176.300 -0.019 0.000 0.954 67 R CA -0.398 55.666 56.100 -0.059 0.000 0.840 67 R CB -0.064 29.992 30.300 -0.407 0.000 1.164 67 R HN 0.824 nan 8.270 nan 0.000 0.472 68 N N 3.102 121.786 118.700 -0.027 0.000 2.741 68 N HA -0.202 4.380 4.740 -0.263 0.000 0.250 68 N C 0.477 175.881 175.510 -0.177 0.000 1.115 68 N CA 1.589 54.617 53.050 -0.037 0.000 0.724 68 N CB -0.979 37.525 38.487 0.028 0.000 1.090 68 N HN 1.075 nan 8.380 nan 0.000 0.558 69 G N -2.048 106.616 108.800 -0.226 0.000 2.176 69 G HA2 -0.280 3.522 3.960 -0.263 0.000 0.232 69 G HA3 -0.280 3.522 3.960 -0.263 0.000 0.232 69 G C -0.071 174.425 174.900 -0.672 0.000 0.986 69 G CA 0.334 45.139 45.100 -0.493 0.000 0.643 69 G HN 0.393 nan 8.290 nan 0.000 0.522 70 F N -0.201 119.768 119.950 0.030 0.000 2.603 70 F HA 0.735 5.104 4.527 -0.263 0.000 0.317 70 F C 0.756 176.580 175.800 0.040 0.000 1.066 70 F CA -1.293 56.726 58.000 0.031 0.000 0.941 70 F CB 1.310 40.327 39.000 0.028 0.000 1.291 70 F HN -0.116 nan 8.300 nan 0.000 0.472 71 R N 1.037 121.693 120.500 0.259 0.000 2.438 71 R HA 0.464 4.646 4.340 -0.263 0.000 0.287 71 R C -0.947 175.425 176.300 0.120 0.000 1.077 71 R CA -0.633 55.561 56.100 0.156 0.000 1.034 71 R CB 1.047 31.411 30.300 0.106 0.000 0.993 71 R HN 0.508 nan 8.270 nan 0.000 0.459 72 V N 2.068 122.050 119.914 0.113 0.000 2.488 72 V HA 0.335 4.297 4.120 -0.263 0.000 0.277 72 V C -1.681 174.396 176.094 -0.028 0.000 1.046 72 V CA -1.980 60.357 62.300 0.061 0.000 0.986 72 V CB 0.528 32.434 31.823 0.138 0.000 0.989 72 V HN 0.701 nan 8.190 nan 0.000 0.475 73 P HA 0.206 nan 4.420 nan 0.000 0.269 73 P C -0.151 177.065 177.300 -0.141 0.000 1.209 73 P CA -0.382 62.589 63.100 -0.216 0.000 0.776 73 P CB 0.838 32.275 31.700 -0.438 0.000 0.876 74 L N 1.826 122.988 121.223 -0.101 0.000 2.490 74 L HA 0.004 4.186 4.340 -0.263 0.000 0.274 74 L C 2.072 178.895 176.870 -0.078 0.000 1.201 74 L CA -0.211 54.577 54.840 -0.086 0.000 0.869 74 L CB 0.059 42.074 42.059 -0.074 0.000 1.123 74 L HN 0.491 nan 8.230 nan 0.000 0.484 75 A N 3.508 126.275 122.820 -0.088 0.000 1.873 75 A HA -0.258 3.904 4.320 -0.263 0.000 0.218 75 A C 2.290 179.868 177.584 -0.010 0.000 1.193 75 A CA 2.099 54.105 52.037 -0.051 0.000 0.629 75 A CB -0.433 18.489 19.000 -0.129 0.000 0.826 75 A HN 0.873 nan 8.150 nan 0.000 0.447 76 R N 0.212 120.697 120.500 -0.024 0.000 2.120 76 R HA -0.130 4.052 4.340 -0.263 0.000 0.234 76 R C 1.980 178.304 176.300 0.040 0.000 1.123 76 R CA 2.066 58.188 56.100 0.036 0.000 0.975 76 R CB -0.544 29.809 30.300 0.089 0.000 0.866 76 R HN 0.721 nan 8.270 nan 0.000 0.446 77 E N -0.796 119.410 120.200 0.010 0.000 2.072 77 E HA -0.108 4.084 4.350 -0.263 0.000 0.191 77 E C 1.680 178.284 176.600 0.006 0.000 0.985 77 E CA 1.352 57.752 56.400 -0.000 0.000 0.801 77 E CB 0.045 29.727 29.700 -0.031 0.000 0.750 77 E HN 0.185 nan 8.360 nan 0.000 0.452 78 V N 0.584 120.500 119.914 0.004 0.000 2.407 78 V HA -0.253 3.709 4.120 -0.263 0.000 0.248 78 V C 2.447 178.603 176.094 0.103 0.000 1.055 78 V CA 1.841 64.170 62.300 0.047 0.000 1.049 78 V CB -0.588 31.292 31.823 0.094 0.000 0.662 78 V HN 0.338 nan 8.190 nan 0.000 0.455 79 S N 0.411 116.177 115.700 0.111 0.000 2.356 79 S HA -0.221 4.091 4.470 -0.263 0.000 0.223 79 S C 1.919 176.582 174.600 0.104 0.000 1.032 79 S CA 1.983 60.266 58.200 0.138 0.000 1.005 79 S CB -0.394 62.878 63.200 0.119 0.000 0.867 79 S HN 0.668 nan 8.310 nan 0.000 0.449 80 N N 1.253 119.993 118.700 0.067 0.000 2.142 80 N HA 0.011 4.593 4.740 -0.263 0.000 0.186 80 N C 1.693 177.232 175.510 0.048 0.000 1.023 80 N CA 1.076 54.153 53.050 0.045 0.000 0.852 80 N CB -0.259 38.241 38.487 0.020 0.000 0.998 80 N HN 0.516 nan 8.380 nan 0.000 0.424 81 K N -0.202 120.224 120.400 0.044 0.000 2.243 81 K HA 0.109 4.272 4.320 -0.263 0.000 0.201 81 K C 1.155 177.788 176.600 0.056 0.000 1.051 81 K CA 0.553 56.864 56.287 0.040 0.000 0.970 81 K CB 0.515 33.028 32.500 0.022 0.000 0.755 81 K HN 0.130 nan 8.250 nan 0.000 0.465 82 I N -0.119 120.497 120.570 0.075 0.000 3.194 82 I HA -0.078 3.934 4.170 -0.263 0.000 0.271 82 I C 2.094 178.274 176.117 0.104 0.000 1.150 82 I CA 0.672 62.021 61.300 0.080 0.000 1.440 82 I CB -0.573 37.477 38.000 0.084 0.000 1.276 82 I HN -0.229 nan 8.210 nan 0.000 0.457 83 V N 1.175 121.174 119.914 0.140 0.000 2.871 83 V HA 0.127 4.089 4.120 -0.263 0.000 0.256 83 V C 1.429 177.658 176.094 0.225 0.000 1.082 83 V CA 0.854 63.267 62.300 0.188 0.000 1.105 83 V CB -1.054 30.923 31.823 0.256 0.000 0.713 83 V HN 0.372 nan 8.190 nan 0.000 0.473 84 G N -0.531 108.372 108.800 0.173 0.000 2.504 84 G HA2 0.531 4.334 3.960 -0.263 0.000 0.288 84 G HA3 0.531 4.334 3.960 -0.263 0.000 0.288 84 G C -0.960 174.080 174.900 0.232 0.000 1.182 84 G CA -0.093 45.093 45.100 0.143 0.000 0.894 84 G HN 0.497 nan 8.290 nan 0.000 0.521 85 Y N -2.117 118.215 120.300 0.055 0.000 2.741 85 Y HA 0.530 4.922 4.550 -0.263 0.000 0.339 85 Y C -0.354 175.572 175.900 0.044 0.000 1.226 85 Y CA -1.207 56.920 58.100 0.046 0.000 1.072 85 Y CB 0.808 39.298 38.460 0.049 0.000 1.331 85 Y HN 0.287 nan 8.280 nan 0.000 0.453 86 L N -0.160 121.130 121.223 0.111 0.000 2.547 86 L HA 0.241 4.423 4.340 -0.263 0.000 0.218 86 L C -0.037 176.899 176.870 0.109 0.000 1.048 86 L CA 0.207 55.055 54.840 0.014 0.000 0.859 86 L CB 0.294 42.374 42.059 0.035 0.000 1.128 86 L HN 0.626 nan 8.230 nan 0.000 0.483 87 D N 1.282 121.832 120.400 0.252 0.000 2.374 87 D HA 0.018 4.500 4.640 -0.263 0.000 0.240 87 D C 0.850 177.333 176.300 0.305 0.000 1.229 87 D CA 0.151 54.282 54.000 0.217 0.000 0.895 87 D CB 0.914 41.803 40.800 0.148 0.000 1.046 87 D HN 0.026 nan 8.370 nan 0.000 0.498 88 E N 2.040 122.391 120.200 0.252 0.000 2.511 88 E HA -0.075 4.117 4.350 -0.263 0.000 0.196 88 E C 0.411 177.103 176.600 0.154 0.000 1.066 88 E CA 0.234 56.793 56.400 0.265 0.000 0.871 88 E CB 0.184 30.000 29.700 0.193 0.000 0.863 88 E HN 0.591 nan 8.360 nan 0.000 0.520 89 E N 0.395 120.663 120.200 0.115 0.000 2.316 89 E HA 0.178 4.370 4.350 -0.263 0.000 0.275 89 E C 0.544 177.177 176.600 0.055 0.000 1.029 89 E CA 0.450 56.895 56.400 0.076 0.000 0.871 89 E CB 0.592 30.329 29.700 0.063 0.000 1.022 89 E HN 0.253 nan 8.360 nan 0.000 0.418 90 G N 3.120 111.947 108.800 0.046 0.000 2.143 90 G HA2 -0.262 3.541 3.960 -0.263 0.000 0.249 90 G HA3 -0.262 3.541 3.960 -0.263 0.000 0.249 90 G C 0.596 175.507 174.900 0.018 0.000 0.981 90 G CA 0.272 45.389 45.100 0.029 0.000 0.665 90 G HN 0.510 nan 8.290 nan 0.000 0.528 91 V N 0.699 120.631 119.914 0.030 0.000 3.650 91 V HA 0.399 4.361 4.120 -0.263 0.000 0.271 91 V C 1.449 177.571 176.094 0.047 0.000 1.281 91 V CA 0.407 62.715 62.300 0.013 0.000 1.120 91 V CB -0.102 31.728 31.823 0.011 0.000 0.856 91 V HN 0.404 nan 8.190 nan 0.000 0.443 92 L N 0.827 122.087 121.223 0.062 0.000 2.417 92 L HA 0.318 4.500 4.340 -0.263 0.000 0.268 92 L C 0.272 177.183 176.870 0.069 0.000 1.158 92 L CA -0.150 54.736 54.840 0.078 0.000 0.819 92 L CB 0.285 42.392 42.059 0.080 0.000 1.112 92 L HN 0.074 nan 8.230 nan 0.000 0.458 93 D N 2.271 122.723 120.400 0.087 0.000 2.338 93 D HA -0.014 4.468 4.640 -0.263 0.000 0.255 93 D C 0.806 177.137 176.300 0.051 0.000 1.237 93 D CA -0.113 53.929 54.000 0.071 0.000 0.883 93 D CB 1.196 42.055 40.800 0.099 0.000 1.087 93 D HN 0.412 nan 8.370 nan 0.000 0.485 94 Q N 2.545 122.365 119.800 0.033 0.000 2.439 94 Q HA -0.143 4.039 4.340 -0.263 0.000 0.211 94 Q C 0.462 176.472 176.000 0.016 0.000 0.978 94 Q CA 0.840 56.659 55.803 0.027 0.000 0.897 94 Q CB 0.024 28.773 28.738 0.019 0.000 0.956 94 Q HN 0.404 nan 8.270 nan 0.000 0.483 95 N N 0.158 118.855 118.700 -0.005 0.000 2.536 95 N HA 0.073 4.655 4.740 -0.263 0.000 0.286 95 N C -1.346 174.117 175.510 -0.078 0.000 1.577 95 N CA -0.065 52.967 53.050 -0.030 0.000 0.883 95 N CB 0.553 39.015 38.487 -0.042 0.000 1.390 95 N HN -0.153 nan 8.380 nan 0.000 0.491 96 R N 0.354 120.827 120.500 -0.045 0.000 2.518 96 R HA 0.281 4.463 4.340 -0.263 0.000 0.287 96 R C -0.407 175.952 176.300 0.098 0.000 1.135 96 R CA -0.451 55.604 56.100 -0.074 0.000 0.967 96 R CB 0.992 31.142 30.300 -0.250 0.000 1.212 96 R HN 0.316 nan 8.270 nan 0.000 0.422 97 S N 1.817 117.597 115.700 0.134 0.000 2.617 97 S HA 0.189 4.501 4.470 -0.263 0.000 0.259 97 S C 1.465 176.192 174.600 0.210 0.000 1.301 97 S CA -0.730 57.556 58.200 0.143 0.000 0.984 97 S CB 0.783 64.033 63.200 0.083 0.000 0.954 97 S HN 0.656 nan 8.310 nan 0.000 0.572 98 L N 0.057 121.374 121.223 0.158 0.000 2.191 98 L HA -0.061 4.122 4.340 -0.263 0.000 0.212 98 L C 2.288 179.249 176.870 0.151 0.000 1.103 98 L CA 1.087 56.020 54.840 0.155 0.000 0.769 98 L CB -0.532 41.591 42.059 0.106 0.000 0.908 98 L HN 0.794 nan 8.230 nan 0.000 0.438 99 L N -0.782 120.497 121.223 0.093 0.000 2.191 99 L HA -0.246 3.937 4.340 -0.263 0.000 0.212 99 L C 2.135 179.154 176.870 0.249 0.000 1.103 99 L CA 1.568 56.406 54.840 -0.004 0.000 0.769 99 L CB -0.685 41.176 42.059 -0.329 0.000 0.908 99 L HN 0.208 nan 8.230 nan 0.000 0.438 100 F N -0.339 119.786 119.950 0.291 0.000 2.102 100 F HA -0.252 4.115 4.527 -0.266 0.000 0.298 100 F C 2.411 178.456 175.800 0.409 0.000 1.105 100 F CA 2.215 60.535 58.000 0.533 0.000 1.239 100 F CB -0.460 38.784 39.000 0.407 0.000 0.991 100 F HN 0.217 nan 8.300 nan 0.000 0.474 101 M N 0.367 120.073 119.600 0.177 0.000 2.086 101 M HA -0.231 4.091 4.480 -0.263 0.000 0.261 101 M C 2.200 178.465 176.300 -0.058 0.000 1.067 101 M CA 2.009 57.298 55.300 -0.019 0.000 1.116 101 M CB -1.017 31.633 32.600 0.084 0.000 1.348 101 M HN 0.355 nan 8.290 nan 0.000 0.407 102 Q N -0.016 119.793 119.800 0.016 0.000 2.124 102 Q HA -0.214 3.969 4.340 -0.263 0.000 0.202 102 Q C 1.891 177.853 176.000 -0.065 0.000 0.977 102 Q CA 2.278 58.060 55.803 -0.034 0.000 0.850 102 Q CB -0.930 27.811 28.738 0.006 0.000 0.901 102 Q HN 0.727 nan 8.270 nan 0.000 0.429 103 W N 0.002 121.198 121.300 -0.173 0.000 2.388 103 W HA -0.086 4.416 4.660 -0.263 0.000 0.294 103 W C 1.639 177.889 176.519 -0.448 0.000 1.212 103 W CA 1.453 58.648 57.345 -0.250 0.000 1.271 103 W CB -0.447 28.946 29.460 -0.111 0.000 1.126 103 W HN 0.315 nan 8.180 nan 0.000 0.535 104 G N 0.532 109.079 108.800 -0.422 0.000 2.446 104 G HA2 -0.397 3.405 3.960 -0.263 0.000 0.217 104 G HA3 -0.397 3.405 3.960 -0.263 0.000 0.217 104 G C 1.422 175.947 174.900 -0.624 0.000 1.168 104 G CA 1.258 46.089 45.100 -0.448 0.000 0.771 104 G HN 0.424 nan 8.290 nan 0.000 0.551 105 Q N -0.281 119.175 119.800 -0.574 0.000 2.124 105 Q HA -0.054 4.128 4.340 -0.263 0.000 0.202 105 Q C 2.561 178.097 176.000 -0.774 0.000 0.977 105 Q CA 0.990 56.377 55.803 -0.694 0.000 0.850 105 Q CB -0.184 28.230 28.738 -0.541 0.000 0.901 105 Q HN 0.592 nan 8.270 nan 0.000 0.429 106 I N -0.406 119.767 120.570 -0.661 0.000 2.142 106 I HA -0.278 3.734 4.170 -0.263 0.000 0.240 106 I C 2.202 177.996 176.117 -0.537 0.000 1.078 106 I CA 0.871 61.783 61.300 -0.647 0.000 1.343 106 I CB -0.182 37.330 38.000 -0.814 0.000 1.046 106 I HN 0.088 nan 8.210 nan 0.000 0.405 107 V N 0.720 120.271 119.914 -0.605 0.000 2.332 107 V HA -0.348 3.614 4.120 -0.263 0.000 0.248 107 V C 2.317 178.468 176.094 0.095 0.000 1.055 107 V CA 2.216 64.404 62.300 -0.188 0.000 1.038 107 V CB -0.734 31.114 31.823 0.041 0.000 0.651 107 V HN 0.556 nan 8.190 nan 0.000 0.450 108 D N -0.302 120.018 120.400 -0.132 0.000 2.106 108 D HA -0.246 4.236 4.640 -0.263 0.000 0.191 108 D C 1.940 178.304 176.300 0.107 0.000 0.997 108 D CA 1.955 55.864 54.000 -0.152 0.000 0.834 108 D CB -0.222 40.083 40.800 -0.826 0.000 0.956 108 D HN 0.681 nan 8.370 nan 0.000 0.448 109 H N -0.633 118.350 119.070 -0.145 0.000 2.524 109 H HA -0.066 4.332 4.556 -0.263 0.000 0.282 109 H C 1.543 176.858 175.328 -0.022 0.000 1.016 109 H CA 0.505 56.495 56.048 -0.097 0.000 1.270 109 H CB 0.407 30.084 29.762 -0.142 0.000 1.394 109 H HN 0.200 nan 8.280 nan 0.000 0.568 110 D N 0.694 121.166 120.400 0.120 0.000 2.249 110 D HA -0.061 4.421 4.640 -0.263 0.000 0.205 110 D C 1.950 178.352 176.300 0.170 0.000 0.962 110 D CA 0.460 54.533 54.000 0.121 0.000 0.860 110 D CB 0.401 41.260 40.800 0.098 0.000 0.955 110 D HN 0.366 nan 8.370 nan 0.000 0.505 111 L N 0.093 121.443 121.223 0.211 0.000 2.253 111 L HA 0.145 4.328 4.340 -0.263 0.000 0.205 111 L C 0.393 177.369 176.870 0.176 0.000 1.078 111 L CA 0.501 55.465 54.840 0.206 0.000 0.805 111 L CB 0.081 42.314 42.059 0.290 0.000 0.963 111 L HN -0.021 nan 8.230 nan 0.000 0.459 112 D N -1.451 119.073 120.400 0.206 0.000 2.736 112 D HA 0.352 4.834 4.640 -0.263 0.000 0.223 112 D C -1.507 174.927 176.300 0.223 0.000 1.231 112 D CA -0.367 53.742 54.000 0.182 0.000 0.818 112 D CB 3.000 43.904 40.800 0.172 0.000 1.587 112 D HN -0.229 nan 8.370 nan 0.000 0.463 113 F N 0.905 120.857 119.950 0.003 0.000 2.630 113 F HA 0.555 4.924 4.527 -0.262 0.000 0.325 113 F C -1.728 174.072 175.800 0.000 0.000 1.184 113 F CA -1.004 56.979 58.000 -0.027 0.000 1.011 113 F CB 1.884 40.871 39.000 -0.022 0.000 1.268 113 F HN 0.589 nan 8.300 nan 0.000 0.480 114 A N 7.613 130.301 122.820 -0.219 0.000 2.644 114 A HA 0.710 4.872 4.320 -0.263 0.000 0.343 114 A C -2.771 174.496 177.584 -0.528 0.000 1.324 114 A CA -1.489 50.374 52.037 -0.290 0.000 0.846 114 A CB -0.394 18.635 19.000 0.048 0.000 1.128 114 A HN 0.406 nan 8.150 nan 0.000 0.484 115 P HA 0.191 nan 4.420 nan 0.000 0.269 115 P C 0.003 177.115 177.300 -0.314 0.000 1.215 115 P CA -0.044 62.607 63.100 -0.749 0.000 0.780 115 P CB 0.609 31.856 31.700 -0.754 0.000 0.898 116 E N -0.073 120.006 120.200 -0.203 0.000 2.391 116 E HA 0.147 4.339 4.350 -0.263 0.000 0.255 116 E C 0.064 176.588 176.600 -0.126 0.000 1.187 116 E CA -0.305 56.022 56.400 -0.123 0.000 0.941 116 E CB 0.038 29.676 29.700 -0.103 0.000 1.010 116 E HN 0.463 nan 8.360 nan 0.000 0.458 117 T N 0.513 115.032 114.554 -0.058 0.000 2.902 117 T HA 0.060 4.253 4.350 -0.263 0.000 0.301 117 T C 0.092 174.703 174.700 -0.150 0.000 1.012 117 T CA -0.451 61.607 62.100 -0.070 0.000 1.151 117 T CB 0.659 69.549 68.868 0.036 0.000 0.946 117 T HN 0.234 nan 8.240 nan 0.000 0.542 118 E N 2.076 122.177 120.200 -0.166 0.000 2.129 118 E HA 0.426 4.618 4.350 -0.263 0.000 0.268 118 E C -0.185 176.320 176.600 -0.157 0.000 0.900 118 E CA -0.455 55.836 56.400 -0.183 0.000 0.755 118 E CB 1.505 31.095 29.700 -0.183 0.000 1.117 118 E HN 0.756 nan 8.360 nan 0.000 0.410 119 L N 1.903 123.033 121.223 -0.154 0.000 4.013 119 L HA 0.282 4.464 4.340 -0.263 0.000 0.387 119 L C 0.194 176.994 176.870 -0.117 0.000 1.204 119 L CA 0.072 54.840 54.840 -0.119 0.000 1.313 119 L CB 1.040 43.043 42.059 -0.093 0.000 1.538 119 L HN 0.495 nan 8.230 nan 0.000 0.625 120 G N -1.377 107.331 108.800 -0.154 0.000 2.605 120 G HA2 0.482 4.284 3.960 -0.263 0.000 0.304 120 G HA3 0.482 4.284 3.960 -0.263 0.000 0.304 120 G C -0.103 174.710 174.900 -0.145 0.000 1.333 120 G CA 0.088 45.097 45.100 -0.150 0.000 0.973 120 G HN 0.022 nan 8.290 nan 0.000 0.507 121 S N 1.898 117.534 115.700 -0.106 0.000 2.930 121 S HA 0.099 4.411 4.470 -0.263 0.000 0.253 121 S C 1.658 176.215 174.600 -0.072 0.000 1.083 121 S CA -0.207 57.936 58.200 -0.094 0.000 0.836 121 S CB 0.282 63.436 63.200 -0.077 0.000 0.814 121 S HN 0.481 nan 8.310 nan 0.000 0.467 122 N N 1.127 119.795 118.700 -0.054 0.000 2.220 122 N HA 0.166 4.748 4.740 -0.263 0.000 0.195 122 N C -0.469 175.039 175.510 -0.004 0.000 1.123 122 N CA 0.274 53.308 53.050 -0.026 0.000 0.874 122 N CB 0.299 38.775 38.487 -0.018 0.000 0.995 122 N HN 0.208 nan 8.380 nan 0.000 0.498 123 E N 0.006 120.190 120.200 -0.026 0.000 2.568 123 E HA -0.125 4.067 4.350 -0.263 0.000 0.262 123 E C 0.344 176.966 176.600 0.037 0.000 0.961 123 E CA 0.770 57.169 56.400 -0.001 0.000 0.945 123 E CB 0.345 30.011 29.700 -0.057 0.000 0.924 123 E HN 0.239 nan 8.360 nan 0.000 0.467 124 H N 0.709 119.781 119.070 0.004 0.000 2.827 124 H HA 0.188 4.586 4.556 -0.263 0.000 0.269 124 H C 1.738 177.105 175.328 0.066 0.000 1.031 124 H CA 0.798 56.866 56.048 0.033 0.000 1.202 124 H CB 0.618 30.404 29.762 0.041 0.000 1.511 124 H HN 0.412 nan 8.280 nan 0.000 0.517 125 S N 0.021 115.793 115.700 0.120 0.000 2.406 125 S HA -0.082 4.230 4.470 -0.263 0.000 0.228 125 S C 1.787 176.468 174.600 0.135 0.000 1.020 125 S CA 0.856 59.136 58.200 0.133 0.000 0.965 125 S CB -0.010 63.255 63.200 0.109 0.000 0.798 125 S HN 0.375 nan 8.310 nan 0.000 0.488 126 K N -0.071 120.345 120.400 0.027 0.000 2.442 126 K HA -0.002 4.160 4.320 -0.263 0.000 0.198 126 K C 1.268 177.909 176.600 0.068 0.000 1.044 126 K CA 1.351 57.638 56.287 0.000 0.000 0.948 126 K CB -0.065 32.347 32.500 -0.148 0.000 0.762 126 K HN 0.349 nan 8.250 nan 0.000 0.472 127 T N -0.583 113.968 114.554 -0.005 0.000 2.964 127 T HA -0.028 4.165 4.350 -0.263 0.000 0.249 127 T C 1.430 176.153 174.700 0.039 0.000 1.000 127 T CA -0.028 62.034 62.100 -0.064 0.000 0.992 127 T CB 0.416 69.103 68.868 -0.301 0.000 1.087 127 T HN 0.175 nan 8.240 nan 0.000 0.489 128 Q N -0.078 119.813 119.800 0.152 0.000 2.364 128 Q HA -0.063 4.119 4.340 -0.263 0.000 0.207 128 Q C 2.199 178.331 176.000 0.220 0.000 0.970 128 Q CA 0.956 56.931 55.803 0.288 0.000 0.888 128 Q CB -0.186 28.698 28.738 0.244 0.000 0.951 128 Q HN 0.507 nan 8.270 nan 0.000 0.469 129 c N -0.411 118.294 118.600 0.174 0.000 2.524 129 c HA 0.098 4.510 4.570 -0.263 0.000 0.284 129 c C 2.348 176.463 174.090 0.042 0.000 1.346 129 c CA 0.082 56.481 56.329 0.118 0.000 1.739 129 c CB -0.284 42.342 42.510 0.194 0.000 2.119 129 c HN 0.521 nan 8.230 nan 0.000 0.501 130 E N 0.737 120.986 120.200 0.081 0.000 2.015 130 E HA -0.136 4.056 4.350 -0.263 0.000 0.191 130 E C 2.158 178.691 176.600 -0.112 0.000 0.991 130 E CA 1.252 57.668 56.400 0.026 0.000 0.802 130 E CB -0.262 29.495 29.700 0.096 0.000 0.759 130 E HN 0.661 nan 8.360 nan 0.000 0.447 131 E N -0.291 119.768 120.200 -0.235 0.000 2.072 131 E HA -0.136 4.056 4.350 -0.263 0.000 0.190 131 E C 1.813 178.044 176.600 -0.615 0.000 0.982 131 E CA 1.001 57.081 56.400 -0.533 0.000 0.803 131 E CB -0.167 28.972 29.700 -0.935 0.000 0.755 131 E HN 0.442 nan 8.360 nan 0.000 0.453 132 Y N -0.903 119.394 120.300 -0.004 0.000 2.467 132 Y HA 0.180 4.573 4.550 -0.263 0.000 0.250 132 Y C 0.877 176.752 175.900 -0.042 0.000 1.155 132 Y CA -0.427 57.664 58.100 -0.014 0.000 1.249 132 Y CB 0.058 38.519 38.460 0.002 0.000 1.146 132 Y HN -0.044 nan 8.280 nan 0.000 0.524 133 c N 1.702 120.315 118.600 0.022 0.000 4.268 133 c HA -0.186 4.227 4.570 -0.263 0.000 0.299 133 c C 0.157 174.229 174.090 -0.029 0.000 1.429 133 c CA -0.809 55.490 56.329 -0.050 0.000 2.018 133 c CB -2.879 39.569 42.510 -0.103 0.000 1.277 133 c HN 0.246 nan 8.230 nan 0.000 0.767 134 I N 1.262 121.850 120.570 0.030 0.000 2.337 134 I HA 0.192 4.204 4.170 -0.263 0.000 0.291 134 I C 0.735 176.836 176.117 -0.028 0.000 1.046 134 I CA 0.500 61.804 61.300 0.006 0.000 1.324 134 I CB 0.650 38.681 38.000 0.051 0.000 1.409 134 I HN 0.500 nan 8.210 nan 0.000 0.494 135 Q N 4.733 124.466 119.800 -0.113 0.000 2.289 135 Q HA 0.447 4.629 4.340 -0.263 0.000 0.273 135 Q C -0.123 175.808 176.000 -0.116 0.000 1.029 135 Q CA 0.021 55.705 55.803 -0.199 0.000 0.896 135 Q CB 0.782 29.245 28.738 -0.457 0.000 1.182 135 Q HN 0.925 nan 8.270 nan 0.000 0.385 136 G N 3.851 112.691 108.800 0.067 0.000 2.139 136 G HA2 0.229 4.031 3.960 -0.263 0.000 0.315 136 G HA3 0.229 4.031 3.960 -0.263 0.000 0.315 136 G C -1.096 173.975 174.900 0.285 0.000 1.599 136 G CA -0.247 44.969 45.100 0.194 0.000 0.960 136 G HN 0.765 nan 8.290 nan 0.000 0.615 137 D N 1.313 121.913 120.400 0.332 0.000 3.771 137 D HA -0.241 4.241 4.640 -0.263 0.000 0.145 137 D C 1.016 177.481 176.300 0.274 0.000 0.892 137 D CA 1.503 55.635 54.000 0.219 0.000 1.080 137 D CB -0.373 40.510 40.800 0.138 0.000 0.498 137 D HN 0.478 nan 8.370 nan 0.000 0.499 138 N N 0.363 119.211 118.700 0.246 0.000 2.434 138 N HA 0.066 4.648 4.740 -0.263 0.000 0.196 138 N C 0.145 175.902 175.510 0.412 0.000 1.183 138 N CA 0.180 53.410 53.050 0.299 0.000 0.849 138 N CB -0.334 38.309 38.487 0.261 0.000 0.992 138 N HN 0.333 nan 8.380 nan 0.000 0.460 139 c N 1.341 120.164 118.600 0.371 0.000 2.246 139 c HA 0.441 4.853 4.570 -0.263 0.000 0.329 139 c C -0.358 173.926 174.090 0.323 0.000 1.221 139 c CA -0.779 55.671 56.329 0.202 0.000 1.697 139 c CB -1.664 40.937 42.510 0.151 0.000 2.312 139 c HN 0.276 nan 8.230 nan 0.000 0.509 140 F N 9.135 129.165 119.950 0.134 0.000 2.622 140 F HA 0.480 4.849 4.527 -0.263 0.000 0.338 140 F C -2.451 173.350 175.800 0.002 0.000 1.334 140 F CA -3.130 54.977 58.000 0.178 0.000 1.179 140 F CB 0.414 39.674 39.000 0.434 0.000 1.471 140 F HN 0.450 nan 8.300 nan 0.000 0.576 141 P HA 0.046 nan 4.420 nan 0.000 0.266 141 P C -0.185 176.827 177.300 -0.481 0.000 1.193 141 P CA 0.465 63.386 63.100 -0.299 0.000 0.770 141 P CB 0.763 32.317 31.700 -0.243 0.000 0.836 142 I N 3.553 123.854 120.570 -0.448 0.000 2.307 142 I HA 0.164 4.176 4.170 -0.263 0.000 0.287 142 I C 0.449 176.267 176.117 -0.498 0.000 1.054 142 I CA -0.498 60.521 61.300 -0.468 0.000 1.218 142 I CB 0.327 38.107 38.000 -0.367 0.000 1.398 142 I HN 0.129 nan 8.210 nan 0.000 0.475 143 M N 6.037 125.397 119.600 -0.400 0.000 2.233 143 M HA 0.301 4.623 4.480 -0.263 0.000 0.350 143 M C -0.288 175.859 176.300 -0.255 0.000 1.176 143 M CA 0.082 55.167 55.300 -0.358 0.000 1.150 143 M CB 0.003 32.475 32.600 -0.212 0.000 1.530 143 M HN 0.246 nan 8.290 nan 0.000 0.459 144 F N 4.331 124.219 119.950 -0.104 0.000 2.427 144 F HA 0.294 4.663 4.527 -0.263 0.000 0.352 144 F C -1.283 174.474 175.800 -0.072 0.000 1.100 144 F CA -1.674 56.273 58.000 -0.089 0.000 1.191 144 F CB 0.593 39.542 39.000 -0.085 0.000 1.128 144 F HN 0.387 nan 8.300 nan 0.000 0.533 145 P HA 0.029 nan 4.420 nan 0.000 0.274 145 P C -0.914 176.411 177.300 0.041 0.000 1.256 145 P CA -0.671 62.462 63.100 0.053 0.000 0.795 145 P CB 0.806 32.521 31.700 0.025 0.000 1.038 146 K N 1.017 121.426 120.400 0.015 0.000 2.401 146 K HA -0.026 4.136 4.320 -0.263 0.000 0.278 146 K C 0.314 176.909 176.600 -0.009 0.000 1.018 146 K CA 0.388 56.678 56.287 0.004 0.000 0.981 146 K CB -0.565 31.935 32.500 -0.001 0.000 0.933 146 K HN 0.504 nan 8.250 nan 0.000 0.477 147 N N 1.157 119.845 118.700 -0.021 0.000 2.925 147 N HA -0.200 4.382 4.740 -0.263 0.000 0.244 147 N C -1.170 174.306 175.510 -0.056 0.000 1.000 147 N CA 0.690 53.720 53.050 -0.034 0.000 0.895 147 N CB -0.578 37.894 38.487 -0.024 0.000 1.119 147 N HN 0.650 nan 8.380 nan 0.000 0.569 148 D N 0.996 121.350 120.400 -0.077 0.000 2.295 148 D HA 0.114 4.596 4.640 -0.263 0.000 0.248 148 D C -1.176 174.999 176.300 -0.209 0.000 1.154 148 D CA -1.929 51.987 54.000 -0.139 0.000 0.857 148 D CB 1.201 41.904 40.800 -0.162 0.000 1.117 148 D HN 0.039 nan 8.370 nan 0.000 0.468 149 P HA -0.156 nan 4.420 nan 0.000 0.220 149 P C 0.846 177.981 177.300 -0.276 0.000 1.144 149 P CA 0.929 63.917 63.100 -0.187 0.000 0.800 149 P CB 0.424 32.041 31.700 -0.138 0.000 0.772 150 K N -0.526 119.593 120.400 -0.469 0.000 2.283 150 K HA -0.020 4.142 4.320 -0.263 0.000 0.202 150 K C 2.253 178.475 176.600 -0.629 0.000 1.048 150 K CA 0.523 56.413 56.287 -0.661 0.000 0.948 150 K CB -0.466 31.359 32.500 -1.126 0.000 0.742 150 K HN 0.198 nan 8.250 nan 0.000 0.458 151 L N 1.185 122.094 121.223 -0.523 0.000 2.042 151 L HA -0.245 3.937 4.340 -0.263 0.000 0.210 151 L C 2.078 178.884 176.870 -0.106 0.000 1.076 151 L CA 1.585 56.313 54.840 -0.187 0.000 0.749 151 L CB -0.164 41.843 42.059 -0.086 0.000 0.893 151 L HN 0.161 nan 8.230 nan 0.000 0.432 152 K N -1.203 119.121 120.400 -0.127 0.000 2.211 152 K HA -0.114 4.048 4.320 -0.263 0.000 0.203 152 K C 1.689 178.246 176.600 -0.072 0.000 1.050 152 K CA 1.787 58.025 56.287 -0.081 0.000 0.945 152 K CB -0.041 32.412 32.500 -0.078 0.000 0.732 152 K HN 0.469 nan 8.250 nan 0.000 0.451 153 T N -3.492 111.001 114.554 -0.102 0.000 2.975 153 T HA 0.151 4.343 4.350 -0.263 0.000 0.261 153 T C 1.540 176.204 174.700 -0.061 0.000 0.984 153 T CA -0.312 61.744 62.100 -0.073 0.000 0.911 153 T CB 0.452 69.276 68.868 -0.074 0.000 1.127 153 T HN 0.004 nan 8.240 nan 0.000 0.514 154 Q N 0.300 120.055 119.800 -0.076 0.000 2.477 154 Q HA 0.548 4.730 4.340 -0.263 0.000 0.252 154 Q C 1.099 177.128 176.000 0.049 0.000 0.869 154 Q CA 0.363 56.153 55.803 -0.022 0.000 0.969 154 Q CB 1.497 30.213 28.738 -0.036 0.000 1.144 154 Q HN 0.636 nan 8.270 nan 0.000 0.577 155 G N 0.385 109.256 108.800 0.119 0.000 2.334 155 G HA2 -0.052 3.750 3.960 -0.263 0.000 0.249 155 G HA3 -0.052 3.750 3.960 -0.263 0.000 0.249 155 G C -0.777 174.288 174.900 0.275 0.000 1.327 155 G CA -0.551 44.628 45.100 0.132 0.000 0.979 155 G HN -0.106 nan 8.290 nan 0.000 0.471 156 K N -0.570 119.903 120.400 0.121 0.000 2.361 156 K HA 0.335 4.497 4.320 -0.263 0.000 0.194 156 K C 0.606 177.015 176.600 -0.319 0.000 1.032 156 K CA 1.112 57.441 56.287 0.070 0.000 1.048 156 K CB 0.391 32.885 32.500 -0.009 0.000 0.842 156 K HN 0.944 nan 8.250 nan 0.000 0.526 157 c N -2.238 116.001 118.600 -0.601 0.000 3.284 157 c HA 0.583 4.995 4.570 -0.263 0.000 0.348 157 c C -1.157 172.421 174.090 -0.854 0.000 1.448 157 c CA -1.359 54.330 56.329 -1.066 0.000 1.223 157 c CB 0.848 43.031 42.510 -0.545 0.000 1.588 157 c HN 0.006 nan 8.230 nan 0.000 0.451 158 M N 3.020 122.196 119.600 -0.707 0.000 2.336 158 M HA 0.523 4.845 4.480 -0.263 0.000 0.342 158 M C -2.363 173.800 176.300 -0.228 0.000 1.128 158 M CA -1.475 53.592 55.300 -0.389 0.000 1.016 158 M CB 2.281 34.748 32.600 -0.223 0.000 1.665 158 M HN 0.617 nan 8.290 nan 0.000 0.445 159 P HA 0.302 nan 4.420 nan 0.000 0.274 159 P C -1.385 175.849 177.300 -0.109 0.000 1.237 159 P CA -0.063 62.927 63.100 -0.183 0.000 0.793 159 P CB 0.841 32.462 31.700 -0.132 0.000 0.977 160 F N 1.588 121.197 119.950 -0.568 0.000 2.639 160 F HA 0.498 4.867 4.527 -0.263 0.000 0.320 160 F C -2.173 173.266 175.800 -0.602 0.000 1.128 160 F CA -0.943 56.818 58.000 -0.399 0.000 1.037 160 F CB 0.944 39.808 39.000 -0.227 0.000 1.288 160 F HN 0.071 nan 8.300 nan 0.000 0.463 161 F N 5.000 124.729 119.950 -0.368 0.000 2.458 161 F HA 0.619 4.988 4.527 -0.263 0.000 0.336 161 F C 0.524 176.163 175.800 -0.269 0.000 1.114 161 F CA -0.890 57.021 58.000 -0.148 0.000 0.987 161 F CB 1.598 40.532 39.000 -0.111 0.000 1.130 161 F HN 0.300 nan 8.300 nan 0.000 0.458 162 R N 1.479 122.126 120.500 0.245 0.000 2.698 162 R HA 0.396 4.578 4.340 -0.263 0.000 0.266 162 R C 0.071 176.447 176.300 0.127 0.000 1.026 162 R CA -0.262 55.986 56.100 0.247 0.000 1.102 162 R CB 0.362 30.788 30.300 0.211 0.000 0.978 162 R HN 0.758 nan 8.270 nan 0.000 0.436 163 A N 1.653 124.547 122.820 0.124 0.000 2.386 163 A HA 0.396 4.558 4.320 -0.263 0.000 0.248 163 A C 0.632 178.273 177.584 0.095 0.000 1.082 163 A CA 0.014 52.091 52.037 0.066 0.000 0.789 163 A CB 0.395 19.456 19.000 0.101 0.000 1.025 163 A HN 0.773 nan 8.150 nan 0.000 0.490 164 G N -0.445 108.375 108.800 0.033 0.000 2.664 164 G HA2 0.474 4.276 3.960 -0.263 0.000 0.242 164 G HA3 0.474 4.276 3.960 -0.263 0.000 0.242 164 G C -0.340 174.674 174.900 0.190 0.000 1.225 164 G CA 0.095 45.233 45.100 0.064 0.000 0.849 164 G HN 1.014 nan 8.290 nan 0.000 0.581 165 F N -0.805 119.086 119.950 -0.099 0.000 2.675 165 F HA 0.735 5.104 4.527 -0.263 0.000 0.324 165 F C -0.095 175.670 175.800 -0.057 0.000 1.106 165 F CA -1.997 55.954 58.000 -0.081 0.000 0.970 165 F CB 0.864 39.813 39.000 -0.085 0.000 1.385 165 F HN 0.584 nan 8.300 nan 0.000 0.489 166 V N -1.675 118.333 119.914 0.157 0.000 2.973 166 V HA 0.773 4.736 4.120 -0.263 0.000 0.314 166 V C 0.620 176.753 176.094 0.065 0.000 1.066 166 V CA -0.852 61.475 62.300 0.045 0.000 1.021 166 V CB 0.774 32.632 31.823 0.059 0.000 1.076 166 V HN 1.522 nan 8.190 nan 0.000 0.462 167 c N 1.720 120.327 118.600 0.012 0.000 0.168 167 c HA -0.172 4.241 4.570 -0.263 0.000 0.017 167 c C -0.352 173.695 174.090 -0.072 0.000 0.171 167 c CA 0.817 57.154 56.329 0.013 0.000 0.499 167 c CB -2.443 40.114 42.510 0.077 0.000 3.212 167 c HN 1.127 nan 8.230 nan 0.000 1.118 168 P HA -0.125 nan 4.420 nan 0.000 0.211 168 P C 1.020 178.102 177.300 -0.364 0.000 0.906 168 P CA 4.125 67.088 63.100 -0.227 0.000 1.017 168 P CB -0.111 31.473 31.700 -0.195 0.000 0.717 169 T N -9.047 105.117 114.554 -0.650 0.000 5.051 169 T HA -0.003 4.189 4.350 -0.263 0.000 0.278 169 T C -2.579 171.641 174.700 -0.800 0.000 2.100 169 T CA -0.344 61.247 62.100 -0.848 0.000 3.413 169 T CB -2.163 66.448 68.868 -0.428 0.000 0.496 169 T HN 0.026 nan 8.240 nan 0.000 0.661 170 P HA 0.179 nan 4.420 nan 0.000 0.278 170 P C -1.699 175.531 177.300 -0.116 0.000 1.268 170 P CA -0.533 62.437 63.100 -0.217 0.000 0.813 170 P CB -0.401 31.183 31.700 -0.193 0.000 1.180 171 P HA -0.145 nan 4.420 nan 0.000 0.203 171 P C 0.138 177.336 177.300 -0.170 0.000 1.002 171 P CA 1.787 64.652 63.100 -0.391 0.000 0.964 171 P CB -0.376 30.727 31.700 -0.995 0.000 0.727 172 Y N -3.955 116.373 120.300 0.047 0.000 2.698 172 Y HA 0.449 4.842 4.550 -0.263 0.000 0.332 172 Y C -0.253 175.645 175.900 -0.003 0.000 1.119 172 Y CA -1.775 56.329 58.100 0.007 0.000 1.109 172 Y CB 0.090 38.538 38.460 -0.019 0.000 1.308 172 Y HN 0.049 nan 8.280 nan 0.000 0.499 173 Q N 0.455 120.356 119.800 0.168 0.000 2.434 173 Q HA -0.197 3.985 4.340 -0.263 0.000 0.366 173 Q C -1.007 174.957 176.000 -0.060 0.000 1.398 173 Q CA 1.007 56.803 55.803 -0.011 0.000 1.074 173 Q CB -1.545 27.142 28.738 -0.085 0.000 1.236 173 Q HN 0.840 nan 8.270 nan 0.000 0.329 174 S N 0.974 116.617 115.700 -0.094 0.000 4.261 174 S HA 0.611 4.923 4.470 -0.263 0.000 0.232 174 S C -0.475 173.970 174.600 -0.258 0.000 1.122 174 S CA -0.320 57.787 58.200 -0.154 0.000 1.487 174 S CB 0.676 63.901 63.200 0.041 0.000 1.550 174 S HN 0.521 nan 8.310 nan 0.000 0.699 175 L N 1.933 123.072 121.223 -0.139 0.000 2.479 175 L HA 0.690 4.872 4.340 -0.263 0.000 0.249 175 L C 0.517 177.362 176.870 -0.041 0.000 1.178 175 L CA -0.291 54.508 54.840 -0.068 0.000 0.811 175 L CB 0.941 43.117 42.059 0.196 0.000 1.187 175 L HN 0.803 nan 8.230 nan 0.000 0.480 176 A N 2.031 124.851 122.820 -0.001 0.000 2.561 176 A HA 0.027 4.189 4.320 -0.263 0.000 0.234 176 A C 0.267 177.852 177.584 0.002 0.000 1.055 176 A CA 0.053 52.093 52.037 0.005 0.000 0.756 176 A CB -0.077 18.995 19.000 0.120 0.000 0.986 176 A HN 0.790 nan 8.150 nan 0.000 0.505 177 R N 1.577 121.995 120.500 -0.136 0.000 2.421 177 R HA 0.126 4.308 4.340 -0.263 0.000 0.305 177 R C -0.850 175.482 176.300 0.054 0.000 1.039 177 R CA 0.318 56.313 56.100 -0.176 0.000 1.003 177 R CB 0.241 30.201 30.300 -0.566 0.000 0.959 177 R HN 0.692 nan 8.270 nan 0.000 0.427 178 E N 4.129 124.374 120.200 0.075 0.000 2.185 178 E HA 0.122 4.314 4.350 -0.263 0.000 0.261 178 E C -0.789 175.862 176.600 0.085 0.000 0.879 178 E CA -0.968 55.492 56.400 0.100 0.000 0.756 178 E CB 1.895 31.660 29.700 0.109 0.000 1.152 178 E HN 0.521 nan 8.360 nan 0.000 0.416 179 Q N 1.112 120.923 119.800 0.019 0.000 2.454 179 Q HA 0.321 4.503 4.340 -0.263 0.000 0.247 179 Q C 0.213 176.226 176.000 0.022 0.000 1.028 179 Q CA 0.160 55.946 55.803 -0.028 0.000 0.910 179 Q CB 0.709 29.294 28.738 -0.256 0.000 1.276 179 Q HN 0.471 nan 8.270 nan 0.000 0.489 180 I N 1.299 121.871 120.570 0.003 0.000 2.577 180 I HA 0.222 4.234 4.170 -0.263 0.000 0.300 180 I C 0.018 176.124 176.117 -0.019 0.000 0.990 180 I CA -0.695 60.599 61.300 -0.010 0.000 1.283 180 I CB 1.078 39.050 38.000 -0.048 0.000 1.411 180 I HN 0.469 nan 8.210 nan 0.000 0.515 181 N N 3.698 122.397 118.700 -0.001 0.000 2.518 181 N HA 0.367 4.949 4.740 -0.263 0.000 0.254 181 N C 0.117 175.645 175.510 0.029 0.000 0.979 181 N CA -0.431 52.630 53.050 0.018 0.000 0.930 181 N CB 1.762 40.268 38.487 0.032 0.000 1.152 181 N HN 0.693 nan 8.380 nan 0.000 0.505 182 A N 2.390 125.225 122.820 0.026 0.000 2.235 182 A HA 0.173 4.335 4.320 -0.263 0.000 0.208 182 A C 0.639 178.329 177.584 0.176 0.000 1.172 182 A CA 0.623 52.711 52.037 0.084 0.000 0.786 182 A CB -0.455 18.579 19.000 0.057 0.000 0.804 182 A HN 0.521 nan 8.150 nan 0.000 0.479 183 V N -3.995 116.018 119.914 0.165 0.000 3.141 183 V HA 0.753 4.715 4.120 -0.263 0.000 0.312 183 V C 0.045 176.208 176.094 0.116 0.000 1.157 183 V CA -0.333 62.063 62.300 0.160 0.000 1.041 183 V CB 0.979 32.910 31.823 0.180 0.000 1.071 183 V HN 0.361 nan 8.190 nan 0.000 0.441 184 T N -0.649 113.983 114.554 0.129 0.000 2.919 184 T HA 0.253 4.446 4.350 -0.263 0.000 0.302 184 T C 0.969 175.684 174.700 0.025 0.000 1.031 184 T CA 0.487 62.654 62.100 0.111 0.000 1.127 184 T CB 0.968 69.979 68.868 0.237 0.000 0.952 184 T HN 0.849 nan 8.240 nan 0.000 0.540 185 S N 1.299 116.886 115.700 -0.189 0.000 2.461 185 S HA 0.144 4.456 4.470 -0.263 0.000 0.228 185 S C 0.287 174.747 174.600 -0.234 0.000 1.005 185 S CA 0.140 58.175 58.200 -0.274 0.000 0.942 185 S CB -0.464 62.481 63.200 -0.425 0.000 0.776 185 S HN 0.671 nan 8.310 nan 0.000 0.514 186 F N 1.466 121.511 119.950 0.159 0.000 2.471 186 F HA 0.254 4.623 4.527 -0.264 0.000 0.353 186 F C 0.578 176.522 175.800 0.240 0.000 1.113 186 F CA -0.949 57.177 58.000 0.210 0.000 1.262 186 F CB 0.210 39.342 39.000 0.221 0.000 1.146 186 F HN -0.013 nan 8.300 nan 0.000 0.578 187 L N 4.174 125.698 121.223 0.502 0.000 2.454 187 L HA 0.110 4.292 4.340 -0.263 0.000 0.284 187 L C -0.249 176.855 176.870 0.390 0.000 1.139 187 L CA 0.093 55.199 54.840 0.443 0.000 0.911 187 L CB -0.405 41.993 42.059 0.565 0.000 1.262 187 L HN 0.768 nan 8.230 nan 0.000 0.453 188 D N 2.280 122.873 120.400 0.321 0.000 2.636 188 D HA 0.160 4.643 4.640 -0.263 0.000 0.270 188 D C 0.684 177.129 176.300 0.241 0.000 1.430 188 D CA 0.245 54.404 54.000 0.265 0.000 0.796 188 D CB 0.535 41.486 40.800 0.252 0.000 1.117 188 D HN 0.378 nan 8.370 nan 0.000 0.480 189 A N 0.714 123.668 122.820 0.223 0.000 2.847 189 A HA -0.280 3.883 4.320 -0.263 0.000 0.263 189 A C 1.904 179.611 177.584 0.204 0.000 1.391 189 A CA 1.313 53.466 52.037 0.193 0.000 0.866 189 A CB -2.611 16.552 19.000 0.271 0.000 1.057 189 A HN 0.824 nan 8.150 nan 0.000 0.673 190 S N -0.207 115.610 115.700 0.195 0.000 2.420 190 S HA -0.199 4.113 4.470 -0.263 0.000 0.237 190 S C 1.792 176.453 174.600 0.101 0.000 1.023 190 S CA 1.583 59.890 58.200 0.178 0.000 0.991 190 S CB -1.033 62.267 63.200 0.167 0.000 0.792 190 S HN 1.876 nan 8.310 nan 0.000 0.488 191 L N -0.619 120.644 121.223 0.066 0.000 2.362 191 L HA 0.127 4.310 4.340 -0.263 0.000 0.219 191 L C 2.002 178.890 176.870 0.030 0.000 1.134 191 L CA 0.848 55.720 54.840 0.053 0.000 0.807 191 L CB -0.437 41.651 42.059 0.048 0.000 0.927 191 L HN 0.181 nan 8.230 nan 0.000 0.447 192 V N -0.927 118.916 119.914 -0.118 0.000 2.575 192 V HA -0.078 3.884 4.120 -0.263 0.000 0.242 192 V C 1.854 177.657 176.094 -0.486 0.000 1.045 192 V CA 1.114 63.198 62.300 -0.360 0.000 1.065 192 V CB -0.439 30.967 31.823 -0.694 0.000 0.717 192 V HN 0.382 nan 8.190 nan 0.000 0.467 193 Y N 0.832 121.114 120.300 -0.030 0.000 2.500 193 Y HA 0.534 4.921 4.550 -0.272 0.000 0.270 193 Y C 1.392 177.285 175.900 -0.012 0.000 1.134 193 Y CA 0.336 58.424 58.100 -0.019 0.000 1.293 193 Y CB -0.154 38.302 38.460 -0.006 0.000 1.063 193 Y HN 0.325 nan 8.280 nan 0.000 0.534 194 G N -0.317 108.527 108.800 0.074 0.000 2.707 194 G HA2 -0.162 3.640 3.960 -0.263 0.000 0.686 194 G HA3 -0.162 3.640 3.960 -0.263 0.000 0.686 194 G C 0.311 175.264 174.900 0.089 0.000 1.315 194 G CA -0.180 44.935 45.100 0.025 0.000 0.832 194 G HN 0.049 nan 8.290 nan 0.000 0.573 195 S N 0.197 115.947 115.700 0.083 0.000 2.603 195 S HA 0.305 4.617 4.470 -0.263 0.000 0.232 195 S C 0.457 175.121 174.600 0.108 0.000 1.016 195 S CA 0.538 58.807 58.200 0.115 0.000 0.976 195 S CB 0.409 63.690 63.200 0.135 0.000 0.921 195 S HN 0.584 nan 8.310 nan 0.000 0.516 196 E N 1.560 121.816 120.200 0.094 0.000 2.256 196 E HA 0.406 4.598 4.350 -0.263 0.000 0.267 196 E C -2.798 173.840 176.600 0.064 0.000 0.892 196 E CA -2.360 54.090 56.400 0.084 0.000 0.775 196 E CB 1.662 31.423 29.700 0.100 0.000 1.207 196 E HN 0.009 nan 8.360 nan 0.000 0.420 200 A N -0.240 122.590 122.820 0.017 0.000 1.948 200 A HA -0.198 3.965 4.320 -0.263 0.000 0.220 200 A C 2.269 179.839 177.584 -0.023 0.000 1.177 200 A CA 2.577 54.637 52.037 0.039 0.000 0.636 200 A CB -0.889 18.155 19.000 0.073 0.000 0.815 200 A HN 0.540 nan 8.150 nan 0.000 0.449 201 S N -1.136 114.541 115.700 -0.038 0.000 2.345 201 S HA -0.139 4.173 4.470 -0.263 0.000 0.220 201 S C 2.216 176.781 174.600 -0.058 0.000 1.031 201 S CA 1.133 59.292 58.200 -0.068 0.000 0.996 201 S CB -0.358 62.814 63.200 -0.046 0.000 0.882 201 S HN 0.590 nan 8.310 nan 0.000 0.445 202 R N 0.082 120.563 120.500 -0.032 0.000 2.159 202 R HA -0.040 4.142 4.340 -0.263 0.000 0.237 202 R C 1.666 177.946 176.300 -0.033 0.000 1.131 202 R CA 0.908 56.994 56.100 -0.024 0.000 0.982 202 R CB -0.332 29.964 30.300 -0.008 0.000 0.868 202 R HN 0.339 nan 8.270 nan 0.000 0.453 203 L N 0.393 121.591 121.223 -0.043 0.000 2.313 203 L HA 0.031 4.213 4.340 -0.263 0.000 0.214 203 L C 0.779 177.621 176.870 -0.047 0.000 1.119 203 L CA 1.169 55.979 54.840 -0.050 0.000 0.809 203 L CB -0.388 41.640 42.059 -0.050 0.000 0.933 203 L HN 0.010 nan 8.230 nan 0.000 0.449 204 R N 0.028 120.489 120.500 -0.065 0.000 2.528 204 R HA 0.160 4.342 4.340 -0.263 0.000 0.271 204 R C 0.216 176.487 176.300 -0.048 0.000 1.056 204 R CA -0.540 55.512 56.100 -0.080 0.000 1.117 204 R CB 0.327 30.501 30.300 -0.210 0.000 1.085 204 R HN -0.092 nan 8.270 nan 0.000 0.530 205 N N 2.736 121.424 118.700 -0.020 0.000 2.645 205 N HA 0.085 4.667 4.740 -0.263 0.000 0.233 205 N C -0.257 175.248 175.510 -0.009 0.000 1.058 205 N CA -0.057 52.994 53.050 0.002 0.000 0.942 205 N CB 0.465 38.972 38.487 0.034 0.000 1.210 205 N HN 0.530 nan 8.380 nan 0.000 0.512 206 L N 1.502 122.711 121.223 -0.023 0.000 2.685 206 L HA 0.179 4.361 4.340 -0.263 0.000 0.233 206 L C 1.166 178.033 176.870 -0.006 0.000 1.173 206 L CA -0.038 54.785 54.840 -0.027 0.000 0.961 206 L CB 0.058 42.089 42.059 -0.046 0.000 1.217 206 L HN 0.306 nan 8.230 nan 0.000 0.478 207 S N -0.719 114.985 115.700 0.007 0.000 2.558 207 S HA 0.073 4.385 4.470 -0.263 0.000 0.217 207 S C 0.698 175.310 174.600 0.020 0.000 0.975 207 S CA 0.016 58.225 58.200 0.015 0.000 0.912 207 S CB 0.107 63.320 63.200 0.022 0.000 0.776 207 S HN 0.519 nan 8.310 nan 0.000 0.526 208 S N 0.913 116.627 115.700 0.023 0.000 2.543 208 S HA 0.401 4.713 4.470 -0.263 0.000 0.271 208 S C -3.159 171.460 174.600 0.032 0.000 1.148 208 S CA -1.311 56.906 58.200 0.029 0.000 0.914 208 S CB 1.719 64.941 63.200 0.036 0.000 1.096 208 S HN -0.055 nan 8.310 nan 0.000 0.471 209 P HA 0.161 nan 4.420 nan 0.000 0.286 209 P C 0.174 177.508 177.300 0.057 0.000 1.577 209 P CA 0.020 63.145 63.100 0.042 0.000 0.805 209 P CB -0.464 31.262 31.700 0.044 0.000 1.706 210 L N -1.883 119.376 121.223 0.059 0.000 2.616 210 L HA 0.325 4.507 4.340 -0.263 0.000 0.229 210 L C 1.497 178.422 176.870 0.091 0.000 1.110 210 L CA 0.415 55.296 54.840 0.069 0.000 0.884 210 L CB -0.532 41.562 42.059 0.058 0.000 1.115 210 L HN 0.123 nan 8.230 nan 0.000 0.481 211 G N 1.500 110.365 108.800 0.109 0.000 2.221 211 G HA2 -0.266 3.536 3.960 -0.263 0.000 0.265 211 G HA3 -0.266 3.536 3.960 -0.263 0.000 0.265 211 G C 0.012 175.105 174.900 0.322 0.000 1.041 211 G CA 0.123 45.340 45.100 0.195 0.000 0.807 211 G HN 0.225 nan 8.290 nan 0.000 0.502 212 L N -0.415 120.947 121.223 0.230 0.000 2.387 212 L HA 0.688 4.870 4.340 -0.263 0.000 0.266 212 L C 1.074 178.089 176.870 0.241 0.000 1.059 212 L CA -1.267 53.736 54.840 0.272 0.000 0.801 212 L CB 0.842 42.986 42.059 0.143 0.000 1.223 212 L HN 0.036 nan 8.230 nan 0.000 0.456 213 M N 1.087 120.817 119.600 0.217 0.000 2.342 213 M HA 0.379 4.701 4.480 -0.263 0.000 0.332 213 M C 0.150 176.464 176.300 0.023 0.000 1.166 213 M CA -0.537 54.795 55.300 0.054 0.000 1.086 213 M CB 1.321 33.892 32.600 -0.047 0.000 1.541 213 M HN 0.673 nan 8.290 nan 0.000 0.462 214 A N 2.372 125.184 122.820 -0.014 0.000 2.445 214 A HA 0.509 4.671 4.320 -0.263 0.000 0.242 214 A C 0.051 177.598 177.584 -0.061 0.000 1.075 214 A CA -0.447 51.578 52.037 -0.021 0.000 0.777 214 A CB 0.102 19.088 19.000 -0.024 0.000 1.013 214 A HN 0.804 nan 8.150 nan 0.000 0.493 215 V N 0.464 120.335 119.914 -0.072 0.000 3.155 215 V HA 0.538 4.500 4.120 -0.263 0.000 0.313 215 V C 0.249 176.226 176.094 -0.195 0.000 1.162 215 V CA -1.383 60.816 62.300 -0.169 0.000 1.048 215 V CB 1.603 33.292 31.823 -0.223 0.000 1.092 215 V HN 0.904 nan 8.190 nan 0.000 0.447 216 N N 0.716 119.222 118.700 -0.323 0.000 2.492 216 N HA 0.111 4.693 4.740 -0.263 0.000 0.260 216 N C 0.128 175.507 175.510 -0.219 0.000 1.215 216 N CA 0.232 53.095 53.050 -0.311 0.000 0.923 216 N CB 1.659 39.899 38.487 -0.412 0.000 1.092 216 N HN 0.790 nan 8.380 nan 0.000 0.448 217 Q N 1.519 121.304 119.800 -0.026 0.000 2.316 217 Q HA 0.138 4.321 4.340 -0.263 0.000 0.235 217 Q C 0.716 176.842 176.000 0.210 0.000 0.863 217 Q CA 0.462 56.352 55.803 0.145 0.000 0.939 217 Q CB 0.381 29.204 28.738 0.142 0.000 1.108 217 Q HN 0.591 nan 8.270 nan 0.000 0.522 218 E N -0.117 120.188 120.200 0.175 0.000 2.170 218 E HA 0.261 4.453 4.350 -0.263 0.000 0.191 218 E C -0.412 176.354 176.600 0.277 0.000 0.981 218 E CA 0.660 57.214 56.400 0.257 0.000 0.830 218 E CB 0.484 30.422 29.700 0.396 0.000 0.775 218 E HN 0.222 nan 8.360 nan 0.000 0.470 219 A N -0.950 121.994 122.820 0.207 0.000 2.539 219 A HA 0.647 4.810 4.320 -0.263 0.000 0.296 219 A C -1.751 175.932 177.584 0.164 0.000 1.073 219 A CA -0.710 51.508 52.037 0.301 0.000 0.700 219 A CB 0.772 19.971 19.000 0.331 0.000 1.296 219 A HN 0.128 nan 8.150 nan 0.000 0.405 220 W N -0.119 121.332 121.300 0.252 0.000 2.864 220 W HA 0.561 5.061 4.660 -0.266 0.000 0.343 220 W C -0.805 175.671 176.519 -0.073 0.000 1.109 220 W CA 0.050 57.408 57.345 0.021 0.000 1.192 220 W CB 1.937 31.404 29.460 0.011 0.000 1.426 220 W HN 0.666 nan 8.180 nan 0.000 0.529 221 D N 0.887 121.180 120.400 -0.177 0.000 2.514 221 D HA 0.186 4.668 4.640 -0.263 0.000 0.267 221 D C 0.082 176.500 176.300 0.196 0.000 1.165 221 D CA 0.023 53.932 54.000 -0.151 0.000 0.958 221 D CB -0.628 39.745 40.800 -0.711 0.000 0.992 221 D HN 0.587 nan 8.370 nan 0.000 0.506 222 H N 1.451 120.589 119.070 0.112 0.000 2.839 222 H HA -0.195 4.204 4.556 -0.262 0.000 0.298 222 H C 1.085 176.512 175.328 0.164 0.000 1.224 222 H CA 0.576 56.704 56.048 0.133 0.000 1.144 222 H CB -1.037 28.842 29.762 0.195 0.000 1.372 222 H HN 0.695 nan 8.280 nan 0.000 0.408 223 G N -0.417 108.558 108.800 0.291 0.000 2.176 223 G HA2 -0.293 3.509 3.960 -0.263 0.000 0.253 223 G HA3 -0.293 3.509 3.960 -0.263 0.000 0.253 223 G C 0.179 175.299 174.900 0.368 0.000 0.979 223 G CA 0.346 45.565 45.100 0.197 0.000 0.641 223 G HN 0.372 nan 8.290 nan 0.000 0.530 224 L N 0.663 122.081 121.223 0.324 0.000 2.331 224 L HA 0.791 4.974 4.340 -0.263 0.000 0.275 224 L C 1.054 177.860 176.870 -0.107 0.000 1.022 224 L CA -0.636 54.270 54.840 0.110 0.000 0.812 224 L CB 1.726 43.705 42.059 -0.134 0.000 1.257 224 L HN 0.284 nan 8.230 nan 0.000 0.435 225 A N 2.418 125.078 122.820 -0.265 0.000 2.406 225 A HA 0.414 4.576 4.320 -0.263 0.000 0.243 225 A C -1.030 176.179 177.584 -0.625 0.000 1.082 225 A CA 0.277 51.920 52.037 -0.656 0.000 0.786 225 A CB 0.193 18.937 19.000 -0.427 0.000 1.029 225 A HN 0.628 nan 8.150 nan 0.000 0.495 226 Y N -0.774 119.172 120.300 -0.590 0.000 2.630 226 Y HA 0.497 4.889 4.550 -0.262 0.000 0.337 226 Y C 0.169 175.741 175.900 -0.547 0.000 1.051 226 Y CA -1.058 56.717 58.100 -0.542 0.000 1.121 226 Y CB 1.685 39.850 38.460 -0.491 0.000 1.299 226 Y HN 0.523 nan 8.280 nan 0.000 0.498 227 L N 4.290 125.234 121.223 -0.466 0.000 2.417 227 L HA 0.281 4.463 4.340 -0.263 0.000 0.268 227 L C -2.174 174.544 176.870 -0.253 0.000 1.158 227 L CA -1.905 52.707 54.840 -0.381 0.000 0.819 227 L CB 0.363 42.142 42.059 -0.468 0.000 1.112 227 L HN 0.269 nan 8.230 nan 0.000 0.458 228 P HA 0.039 nan 4.420 nan 0.000 0.272 228 P C -0.807 176.472 177.300 -0.036 0.000 1.230 228 P CA -0.130 62.882 63.100 -0.147 0.000 0.788 228 P CB 0.431 32.090 31.700 -0.068 0.000 0.949 229 F N 0.565 120.575 119.950 0.101 0.000 2.406 229 F HA 0.209 4.580 4.527 -0.260 0.000 0.327 229 F C 1.532 177.349 175.800 0.029 0.000 1.153 229 F CA -0.018 58.014 58.000 0.052 0.000 1.218 229 F CB -0.129 38.865 39.000 -0.009 0.000 1.215 229 F HN 0.244 nan 8.300 nan 0.000 0.570 230 N N 1.516 120.358 118.700 0.236 0.000 2.444 230 N HA 0.011 4.593 4.740 -0.263 0.000 0.271 230 N C 0.586 176.159 175.510 0.105 0.000 1.069 230 N CA -0.170 52.961 53.050 0.135 0.000 0.965 230 N CB 0.443 38.996 38.487 0.110 0.000 1.092 230 N HN 0.701 nan 8.380 nan 0.000 0.476 231 N N 2.819 121.570 118.700 0.085 0.000 2.396 231 N HA -0.144 4.438 4.740 -0.263 0.000 0.180 231 N C 0.299 175.824 175.510 0.026 0.000 1.028 231 N CA 0.632 53.714 53.050 0.053 0.000 0.893 231 N CB 0.172 38.689 38.487 0.051 0.000 0.967 231 N HN 0.445 nan 8.380 nan 0.000 0.440 232 K N 1.309 121.728 120.400 0.032 0.000 2.447 232 K HA 0.014 4.176 4.320 -0.263 0.000 0.281 232 K C -0.770 175.828 176.600 -0.003 0.000 1.031 232 K CA 0.120 56.415 56.287 0.014 0.000 1.019 232 K CB 0.449 32.962 32.500 0.021 0.000 0.918 232 K HN 0.171 nan 8.250 nan 0.000 0.476 233 K N 4.588 124.979 120.400 -0.015 0.000 2.267 233 K HA 0.411 4.573 4.320 -0.263 0.000 0.246 233 K C -2.209 174.371 176.600 -0.034 0.000 0.954 233 K CA -1.952 54.321 56.287 -0.024 0.000 0.824 233 K CB 1.369 33.856 32.500 -0.023 0.000 1.167 233 K HN 0.632 nan 8.250 nan 0.000 0.431 234 P HA 0.053 nan 4.420 nan 0.000 0.271 234 P C -0.835 176.443 177.300 -0.038 0.000 1.216 234 P CA -0.245 62.835 63.100 -0.035 0.000 0.776 234 P CB 1.170 32.840 31.700 -0.049 0.000 0.881 235 S N 2.210 117.902 115.700 -0.013 0.000 2.454 235 S HA 0.441 4.753 4.470 -0.263 0.000 0.306 235 S C -1.716 172.899 174.600 0.026 0.000 1.100 235 S CA -1.766 56.429 58.200 -0.009 0.000 1.087 235 S CB 1.077 64.268 63.200 -0.015 0.000 1.019 235 S HN 0.219 nan 8.310 nan 0.000 0.480 236 P HA 0.051 nan 4.420 nan 0.000 0.219 236 P C 1.038 178.418 177.300 0.134 0.000 1.150 236 P CA 0.748 63.859 63.100 0.018 0.000 0.814 236 P CB 0.023 31.541 31.700 -0.303 0.000 0.787 237 c N -0.509 118.162 118.600 0.118 0.000 2.432 237 c HA -0.045 4.368 4.570 -0.263 0.000 0.280 237 c C 2.490 176.637 174.090 0.096 0.000 1.353 237 c CA 0.674 57.085 56.329 0.138 0.000 1.766 237 c CB -1.505 41.055 42.510 0.084 0.000 1.924 237 c HN 0.341 nan 8.230 nan 0.000 0.509 238 E N -0.068 120.169 120.200 0.062 0.000 2.076 238 E HA -0.134 4.058 4.350 -0.263 0.000 0.190 238 E C 1.795 178.429 176.600 0.056 0.000 0.979 238 E CA 0.837 57.248 56.400 0.018 0.000 0.807 238 E CB -0.253 29.442 29.700 -0.008 0.000 0.761 238 E HN 0.700 nan 8.360 nan 0.000 0.454 239 F N 2.049 121.995 119.950 -0.008 0.000 2.154 239 F HA -0.203 4.166 4.527 -0.264 0.000 0.301 239 F C 1.974 177.788 175.800 0.023 0.000 1.087 239 F CA 1.401 59.414 58.000 0.022 0.000 1.274 239 F CB -0.096 38.954 39.000 0.082 0.000 1.009 239 F HN 0.012 nan 8.300 nan 0.000 0.485 240 I N -1.426 119.176 120.570 0.053 0.000 3.334 240 I HA 0.019 4.031 4.170 -0.263 0.000 0.282 240 I C 0.135 176.213 176.117 -0.064 0.000 1.313 240 I CA 0.865 62.153 61.300 -0.020 0.000 1.396 240 I CB -0.780 37.256 38.000 0.060 0.000 1.054 240 I HN 0.215 nan 8.210 nan 0.000 0.495 241 N N 0.448 119.062 118.700 -0.142 0.000 2.946 241 N HA 0.037 4.619 4.740 -0.263 0.000 0.213 241 N C 0.548 175.901 175.510 -0.261 0.000 1.440 241 N CA 0.533 53.425 53.050 -0.263 0.000 0.745 241 N CB 0.549 38.735 38.487 -0.503 0.000 1.471 241 N HN 0.200 nan 8.380 nan 0.000 0.569 242 T N -1.604 112.803 114.554 -0.245 0.000 2.869 242 T HA -0.129 4.063 4.350 -0.263 0.000 0.270 242 T C 1.491 176.082 174.700 -0.182 0.000 1.082 242 T CA 1.740 63.725 62.100 -0.191 0.000 1.123 242 T CB -0.027 68.733 68.868 -0.180 0.000 0.856 242 T HN 0.302 nan 8.240 nan 0.000 0.499 243 T N 1.538 115.955 114.554 -0.228 0.000 2.939 243 T HA 0.302 4.494 4.350 -0.263 0.000 0.254 243 T C 2.507 177.062 174.700 -0.241 0.000 1.041 243 T CA 0.688 62.657 62.100 -0.218 0.000 1.142 243 T CB -0.428 68.301 68.868 -0.231 0.000 0.874 243 T HN 0.510 nan 8.240 nan 0.000 0.452 244 A N 1.067 123.680 122.820 -0.345 0.000 2.014 244 A HA 0.121 4.283 4.320 -0.263 0.000 0.218 244 A C 1.126 178.588 177.584 -0.203 0.000 1.163 244 A CA 0.441 52.285 52.037 -0.322 0.000 0.652 244 A CB -0.411 18.255 19.000 -0.557 0.000 0.808 244 A HN 0.484 nan 8.150 nan 0.000 0.449 245 R N -1.372 119.012 120.500 -0.192 0.000 3.225 245 R HA -0.136 4.046 4.340 -0.263 0.000 0.245 245 R C -1.141 175.048 176.300 -0.185 0.000 0.928 245 R CA 0.551 56.557 56.100 -0.157 0.000 0.632 245 R CB -1.946 28.270 30.300 -0.140 0.000 1.038 245 R HN 0.251 nan 8.270 nan 0.000 0.461 246 V N 1.472 121.292 119.914 -0.157 0.000 2.370 246 V HA 0.342 4.305 4.120 -0.263 0.000 0.283 246 V C -1.531 174.404 176.094 -0.264 0.000 1.023 246 V CA -1.877 60.278 62.300 -0.243 0.000 0.857 246 V CB 1.689 33.472 31.823 -0.066 0.000 0.985 246 V HN 0.116 nan 8.190 nan 0.000 0.443 247 P HA 0.239 nan 4.420 nan 0.000 0.274 247 P C -0.125 177.060 177.300 -0.191 0.000 1.256 247 P CA -0.475 62.457 63.100 -0.281 0.000 0.795 247 P CB 0.554 32.067 31.700 -0.312 0.000 1.038 248 c N 0.010 118.562 118.600 -0.081 0.000 2.639 248 c HA 0.324 4.736 4.570 -0.263 0.000 0.360 248 c C 0.838 174.880 174.090 -0.081 0.000 1.351 248 c CA -0.023 56.255 56.329 -0.086 0.000 2.408 248 c CB -1.136 41.428 42.510 0.090 0.000 2.517 248 c HN 0.383 nan 8.230 nan 0.000 0.696 249 F N 0.564 120.576 119.950 0.103 0.000 2.380 249 F HA 0.532 4.904 4.527 -0.259 0.000 0.321 249 F C 0.235 176.014 175.800 -0.035 0.000 1.103 249 F CA -0.760 57.247 58.000 0.012 0.000 1.067 249 F CB 0.457 39.405 39.000 -0.087 0.000 1.265 249 F HN 0.202 nan 8.300 nan 0.000 0.517 250 L N 2.242 123.558 121.223 0.155 0.000 2.276 250 L HA 0.761 4.943 4.340 -0.263 0.000 0.286 250 L C -0.498 176.313 176.870 -0.099 0.000 1.024 250 L CA -0.153 54.694 54.840 0.012 0.000 0.826 250 L CB 0.029 42.101 42.059 0.022 0.000 1.211 250 L HN 0.670 nan 8.230 nan 0.000 0.422 251 A N 3.034 125.732 122.820 -0.204 0.000 2.524 251 A HA 0.676 4.838 4.320 -0.263 0.000 0.286 251 A C 0.913 178.308 177.584 -0.315 0.000 1.203 251 A CA -0.124 51.743 52.037 -0.283 0.000 0.736 251 A CB 0.720 19.435 19.000 -0.476 0.000 1.322 251 A HN 0.763 nan 8.150 nan 0.000 0.424 252 G N -0.950 107.702 108.800 -0.246 0.000 2.498 252 G HA2 0.115 3.917 3.960 -0.263 0.000 0.219 252 G HA3 0.115 3.917 3.960 -0.263 0.000 0.219 252 G C 0.184 174.917 174.900 -0.278 0.000 1.119 252 G CA 1.495 46.470 45.100 -0.209 0.000 0.766 252 G HN 0.811 nan 8.290 nan 0.000 0.552 253 D N -2.274 117.945 120.400 -0.302 0.000 2.498 253 D HA 0.465 4.947 4.640 -0.263 0.000 0.247 253 D C 0.527 176.579 176.300 -0.413 0.000 1.070 253 D CA -0.863 52.949 54.000 -0.313 0.000 0.842 253 D CB 1.108 41.842 40.800 -0.111 0.000 1.361 253 D HN -0.092 nan 8.370 nan 0.000 0.484 254 F N 1.413 121.239 119.950 -0.207 0.000 2.365 254 F HA 0.074 4.445 4.527 -0.260 0.000 0.300 254 F C 1.983 177.675 175.800 -0.180 0.000 1.090 254 F CA 0.620 58.522 58.000 -0.164 0.000 1.408 254 F CB -0.056 38.886 39.000 -0.096 0.000 1.060 254 F HN 0.316 nan 8.300 nan 0.000 0.534 255 R N -0.189 120.210 120.500 -0.169 0.000 2.310 255 R HA 0.219 4.401 4.340 -0.263 0.000 0.202 255 R C 2.226 178.493 176.300 -0.055 0.000 0.933 255 R CA 0.477 56.492 56.100 -0.142 0.000 1.054 255 R CB -0.362 29.698 30.300 -0.401 0.000 0.985 255 R HN 0.175 nan 8.270 nan 0.000 0.489 256 A N 0.866 123.623 122.820 -0.106 0.000 1.971 256 A HA -0.214 3.948 4.320 -0.263 0.000 0.222 256 A C 1.790 179.355 177.584 -0.031 0.000 1.182 256 A CA 1.959 53.893 52.037 -0.172 0.000 0.649 256 A CB -0.251 18.408 19.000 -0.569 0.000 0.818 256 A HN 0.231 nan 8.150 nan 0.000 0.458 257 S N -0.715 114.984 115.700 -0.002 0.000 2.614 257 S HA 0.074 4.387 4.470 -0.263 0.000 0.230 257 S C 1.413 175.821 174.600 -0.320 0.000 0.952 257 S CA 0.162 58.364 58.200 0.005 0.000 0.949 257 S CB 0.160 63.443 63.200 0.139 0.000 0.786 257 S HN 0.621 nan 8.310 nan 0.000 0.478 258 E N 2.204 122.117 120.200 -0.479 0.000 2.114 258 E HA -0.214 3.978 4.350 -0.263 0.000 0.199 258 E C 0.363 176.666 176.600 -0.495 0.000 1.008 258 E CA 1.456 57.354 56.400 -0.836 0.000 0.810 258 E CB 0.146 29.642 29.700 -0.341 0.000 0.739 258 E HN 0.743 nan 8.360 nan 0.000 0.456 259 Q N -1.594 118.104 119.800 -0.170 0.000 2.353 259 Q HA 0.312 4.494 4.340 -0.263 0.000 0.275 259 Q C 0.588 176.579 176.000 -0.014 0.000 1.029 259 Q CA -0.300 55.503 55.803 -0.001 0.000 0.848 259 Q CB 0.644 29.448 28.738 0.110 0.000 1.390 259 Q HN 0.014 nan 8.270 nan 0.000 0.401 260 I N 0.866 121.421 120.570 -0.024 0.000 2.236 260 I HA -0.277 3.735 4.170 -0.263 0.000 0.249 260 I C 0.696 176.808 176.117 -0.007 0.000 1.102 260 I CA 1.417 62.703 61.300 -0.024 0.000 1.365 260 I CB 0.171 38.121 38.000 -0.084 0.000 1.051 260 I HN 0.815 nan 8.210 nan 0.000 0.420 261 L N -0.252 120.964 121.223 -0.012 0.000 2.217 261 L HA -0.130 4.052 4.340 -0.263 0.000 0.211 261 L C 1.999 178.871 176.870 0.004 0.000 1.107 261 L CA 1.350 56.187 54.840 -0.005 0.000 0.783 261 L CB -0.891 41.166 42.059 -0.003 0.000 0.919 261 L HN 0.310 nan 8.230 nan 0.000 0.442 262 L N -0.655 120.571 121.223 0.006 0.000 2.131 262 L HA 0.056 4.238 4.340 -0.263 0.000 0.206 262 L C 2.376 179.305 176.870 0.097 0.000 1.087 262 L CA 1.718 56.567 54.840 0.015 0.000 0.767 262 L CB -0.675 41.387 42.059 0.005 0.000 0.917 262 L HN 0.126 nan 8.230 nan 0.000 0.441 263 A N -1.484 121.391 122.820 0.091 0.000 2.014 263 A HA -0.091 4.071 4.320 -0.263 0.000 0.218 263 A C 2.169 179.764 177.584 0.018 0.000 1.163 263 A CA 1.777 53.877 52.037 0.104 0.000 0.652 263 A CB -0.980 18.139 19.000 0.198 0.000 0.808 263 A HN 0.488 nan 8.150 nan 0.000 0.449 264 T N 0.400 114.962 114.554 0.013 0.000 2.737 264 T HA -0.019 4.174 4.350 -0.263 0.000 0.265 264 T C 2.290 176.983 174.700 -0.011 0.000 1.038 264 T CA 1.555 63.645 62.100 -0.017 0.000 1.144 264 T CB -0.466 68.395 68.868 -0.010 0.000 0.866 264 T HN 0.573 nan 8.240 nan 0.000 0.434 265 A N 1.498 124.329 122.820 0.019 0.000 1.908 265 A HA -0.222 3.940 4.320 -0.263 0.000 0.218 265 A C 2.149 179.703 177.584 -0.051 0.000 1.181 265 A CA 1.570 53.626 52.037 0.031 0.000 0.627 265 A CB -0.946 18.064 19.000 0.015 0.000 0.818 265 A HN 0.548 nan 8.150 nan 0.000 0.445 266 H N -0.348 118.671 119.070 -0.085 0.000 2.352 266 H HA -0.102 4.298 4.556 -0.261 0.000 0.299 266 H C 2.344 177.560 175.328 -0.187 0.000 1.097 266 H CA 2.053 58.018 56.048 -0.138 0.000 1.311 266 H CB -0.442 29.230 29.762 -0.149 0.000 1.377 266 H HN 0.490 nan 8.280 nan 0.000 0.504 267 T N 1.519 116.018 114.554 -0.091 0.000 2.720 267 T HA -0.132 4.061 4.350 -0.263 0.000 0.268 267 T C 2.216 176.812 174.700 -0.173 0.000 1.037 267 T CA 0.740 62.729 62.100 -0.185 0.000 1.144 267 T CB -0.339 68.404 68.868 -0.208 0.000 0.864 267 T HN 0.027 nan 8.240 nan 0.000 0.444 268 L N 0.709 121.844 121.223 -0.147 0.000 2.042 268 L HA -0.001 4.181 4.340 -0.263 0.000 0.210 268 L C 2.313 179.053 176.870 -0.218 0.000 1.076 268 L CA 1.487 56.217 54.840 -0.183 0.000 0.749 268 L CB -1.028 40.940 42.059 -0.151 0.000 0.893 268 L HN 0.299 nan 8.230 nan 0.000 0.432 269 L N -1.796 119.316 121.223 -0.185 0.000 2.093 269 L HA -0.205 3.977 4.340 -0.263 0.000 0.208 269 L C 2.454 179.209 176.870 -0.191 0.000 1.085 269 L CA 0.725 55.442 54.840 -0.206 0.000 0.755 269 L CB -0.509 41.447 42.059 -0.173 0.000 0.904 269 L HN 0.255 nan 8.230 nan 0.000 0.435 270 L N -0.191 120.926 121.223 -0.177 0.000 2.046 270 L HA -0.197 3.985 4.340 -0.263 0.000 0.208 270 L C 2.805 179.610 176.870 -0.110 0.000 1.077 270 L CA 1.566 56.312 54.840 -0.157 0.000 0.747 270 L CB -0.287 41.666 42.059 -0.176 0.000 0.896 270 L HN 0.072 nan 8.230 nan 0.000 0.432 271 R N -0.557 119.849 120.500 -0.156 0.000 2.091 271 R HA -0.224 3.959 4.340 -0.263 0.000 0.238 271 R C 2.238 178.445 176.300 -0.156 0.000 1.136 271 R CA 1.588 57.595 56.100 -0.155 0.000 0.959 271 R CB -0.327 29.856 30.300 -0.196 0.000 0.856 271 R HN 0.392 nan 8.270 nan 0.000 0.437 272 E N -0.105 119.972 120.200 -0.205 0.000 2.150 272 E HA -0.209 3.983 4.350 -0.263 0.000 0.193 272 E C 1.676 178.170 176.600 -0.177 0.000 0.985 272 E CA 1.512 57.761 56.400 -0.252 0.000 0.814 272 E CB -0.098 29.361 29.700 -0.400 0.000 0.752 272 E HN 0.431 nan 8.360 nan 0.000 0.466 273 H N -0.041 118.929 119.070 -0.166 0.000 2.293 273 H HA -0.024 4.376 4.556 -0.261 0.000 0.300 273 H C 1.637 176.930 175.328 -0.059 0.000 1.082 273 H CA 2.274 58.273 56.048 -0.082 0.000 1.308 273 H CB -0.192 29.560 29.762 -0.016 0.000 1.375 273 H HN 0.118 nan 8.280 nan 0.000 0.495 274 N N 0.403 119.086 118.700 -0.027 0.000 2.166 274 N HA -0.150 4.432 4.740 -0.263 0.000 0.186 274 N C 2.023 177.460 175.510 -0.122 0.000 1.019 274 N CA 1.052 54.072 53.050 -0.050 0.000 0.856 274 N CB -0.385 38.122 38.487 0.034 0.000 0.993 274 N HN 0.394 nan 8.380 nan 0.000 0.426 275 R N 0.319 120.739 120.500 -0.133 0.000 2.073 275 R HA -0.074 4.108 4.340 -0.263 0.000 0.234 275 R C 1.638 177.840 176.300 -0.163 0.000 1.134 275 R CA 0.973 56.991 56.100 -0.136 0.000 0.952 275 R CB -0.295 29.912 30.300 -0.156 0.000 0.850 275 R HN 0.080 nan 8.270 nan 0.000 0.433 276 L N 0.799 121.892 121.223 -0.217 0.000 2.017 276 L HA -0.108 4.074 4.340 -0.263 0.000 0.208 276 L C 2.560 179.303 176.870 -0.212 0.000 1.073 276 L CA 2.099 56.799 54.840 -0.234 0.000 0.745 276 L CB -1.375 40.520 42.059 -0.274 0.000 0.894 276 L HN 0.276 nan 8.230 nan 0.000 0.432 277 A N 0.208 122.865 122.820 -0.272 0.000 1.940 277 A HA -0.236 3.926 4.320 -0.263 0.000 0.219 277 A C 2.329 179.863 177.584 -0.083 0.000 1.176 277 A CA 1.908 53.829 52.037 -0.193 0.000 0.631 277 A CB -0.501 18.341 19.000 -0.263 0.000 0.814 277 A HN 0.593 nan 8.150 nan 0.000 0.446 278 R N -1.400 119.051 120.500 -0.082 0.000 2.153 278 R HA 0.053 4.235 4.340 -0.263 0.000 0.218 278 R C 1.425 177.695 176.300 -0.050 0.000 1.072 278 R CA 1.105 57.178 56.100 -0.044 0.000 0.990 278 R CB -0.302 29.977 30.300 -0.034 0.000 0.889 278 R HN 0.281 nan 8.270 nan 0.000 0.452 279 E N 1.393 121.548 120.200 -0.075 0.000 2.150 279 E HA -0.062 4.130 4.350 -0.263 0.000 0.193 279 E C 2.051 178.609 176.600 -0.071 0.000 0.985 279 E CA 0.826 57.181 56.400 -0.075 0.000 0.814 279 E CB -0.028 29.612 29.700 -0.100 0.000 0.752 279 E HN 0.403 nan 8.360 nan 0.000 0.466 280 L N 0.560 121.744 121.223 -0.065 0.000 2.131 280 L HA -0.129 4.053 4.340 -0.263 0.000 0.206 280 L C 2.424 179.259 176.870 -0.058 0.000 1.087 280 L CA 0.867 55.684 54.840 -0.040 0.000 0.767 280 L CB -0.225 41.875 42.059 0.068 0.000 0.917 280 L HN 0.004 nan 8.230 nan 0.000 0.441 281 K N 0.887 121.279 120.400 -0.014 0.000 2.147 281 K HA -0.215 3.947 4.320 -0.263 0.000 0.205 281 K C 1.983 178.559 176.600 -0.041 0.000 1.049 281 K CA 1.566 57.848 56.287 -0.009 0.000 0.936 281 K CB -0.103 32.409 32.500 0.020 0.000 0.722 281 K HN 0.015 nan 8.250 nan 0.000 0.446 282 K N -0.281 120.093 120.400 -0.043 0.000 2.097 282 K HA -0.024 4.138 4.320 -0.263 0.000 0.206 282 K C 1.882 178.450 176.600 -0.053 0.000 1.049 282 K CA 1.380 57.645 56.287 -0.038 0.000 0.933 282 K CB -0.011 32.468 32.500 -0.035 0.000 0.717 282 K HN 0.152 nan 8.250 nan 0.000 0.442 283 L N 0.211 121.378 121.223 -0.094 0.000 2.202 283 L HA -0.026 4.156 4.340 -0.263 0.000 0.205 283 L C 0.156 176.913 176.870 -0.189 0.000 1.083 283 L CA 0.473 55.243 54.840 -0.118 0.000 0.790 283 L CB 0.134 42.121 42.059 -0.121 0.000 0.942 283 L HN 0.085 nan 8.230 nan 0.000 0.452 284 N N -0.403 118.073 118.700 -0.374 0.000 2.904 284 N HA 0.192 4.774 4.740 -0.263 0.000 0.257 284 N C -2.118 173.170 175.510 -0.370 0.000 1.363 284 N CA -1.189 51.441 53.050 -0.700 0.000 0.856 284 N CB 1.109 38.432 38.487 -1.940 0.000 1.166 284 N HN -0.102 nan 8.380 nan 0.000 0.499 285 P HA -0.178 nan 4.420 nan 0.000 0.218 285 P C 1.232 178.651 177.300 0.198 0.000 1.146 285 P CA 1.422 64.598 63.100 0.127 0.000 0.813 285 P CB 0.152 31.925 31.700 0.122 0.000 0.778 286 H N -3.308 115.758 119.070 -0.006 0.000 2.395 286 H HA -0.052 4.348 4.556 -0.261 0.000 0.299 286 H C 0.514 175.983 175.328 0.236 0.000 1.070 286 H CA -0.000 56.100 56.048 0.088 0.000 1.356 286 H CB -1.723 28.085 29.762 0.077 0.000 1.401 286 H HN 0.100 nan 8.280 nan 0.000 0.524 287 W N 4.182 125.372 121.300 -0.184 0.000 2.314 287 W HA -0.014 4.479 4.660 -0.277 0.000 0.339 287 W C 0.658 177.167 176.519 -0.017 0.000 1.293 287 W CA -0.298 56.983 57.345 -0.106 0.000 1.288 287 W CB -0.483 28.891 29.460 -0.144 0.000 1.186 287 W HN 0.396 nan 8.180 nan 0.000 0.566 288 N N 0.486 119.298 118.700 0.187 0.000 2.413 288 N HA 0.450 5.032 4.740 -0.263 0.000 0.266 288 N C 1.269 176.828 175.510 0.081 0.000 1.238 288 N CA 0.004 53.120 53.050 0.109 0.000 0.972 288 N CB -0.149 38.379 38.487 0.068 0.000 1.210 288 N HN 0.358 nan 8.380 nan 0.000 0.547 289 G N -0.548 108.288 108.800 0.060 0.000 2.476 289 G HA2 -0.379 3.423 3.960 -0.263 0.000 0.218 289 G HA3 -0.379 3.423 3.960 -0.263 0.000 0.218 289 G C 1.268 176.195 174.900 0.044 0.000 1.164 289 G CA 1.299 46.431 45.100 0.053 0.000 0.768 289 G HN 0.733 nan 8.290 nan 0.000 0.560 290 E N 0.591 120.794 120.200 0.006 0.000 2.058 290 E HA -0.149 4.043 4.350 -0.263 0.000 0.194 290 E C 2.354 178.925 176.600 -0.047 0.000 0.997 290 E CA 1.630 58.024 56.400 -0.009 0.000 0.801 290 E CB -0.265 29.418 29.700 -0.028 0.000 0.746 290 E HN 0.337 nan 8.360 nan 0.000 0.450 291 K N -0.372 119.964 120.400 -0.107 0.000 2.097 291 K HA -0.079 4.083 4.320 -0.263 0.000 0.206 291 K C 1.905 178.362 176.600 -0.239 0.000 1.049 291 K CA 0.975 57.094 56.287 -0.280 0.000 0.933 291 K CB -0.377 31.866 32.500 -0.429 0.000 0.717 291 K HN 0.145 nan 8.250 nan 0.000 0.442 292 L N 0.134 121.342 121.223 -0.025 0.000 2.027 292 L HA -0.162 4.021 4.340 -0.263 0.000 0.206 292 L C 2.232 179.109 176.870 0.012 0.000 1.074 292 L CA 1.765 56.642 54.840 0.062 0.000 0.745 292 L CB -1.401 40.727 42.059 0.115 0.000 0.898 292 L HN 0.287 nan 8.230 nan 0.000 0.433 293 Y N 0.953 121.211 120.300 -0.071 0.000 2.097 293 Y HA -0.276 4.122 4.550 -0.254 0.000 0.282 293 Y C 2.735 178.534 175.900 -0.167 0.000 1.152 293 Y CA 1.777 59.868 58.100 -0.015 0.000 1.136 293 Y CB -0.121 38.313 38.460 -0.042 0.000 0.975 293 Y HN 0.230 nan 8.280 nan 0.000 0.498 294 Q N 0.196 119.750 119.800 -0.410 0.000 2.119 294 Q HA -0.163 4.019 4.340 -0.263 0.000 0.201 294 Q C 2.026 177.599 176.000 -0.712 0.000 0.972 294 Q CA 1.503 56.802 55.803 -0.841 0.000 0.847 294 Q CB -0.267 27.623 28.738 -1.413 0.000 0.903 294 Q HN 0.620 nan 8.270 nan 0.000 0.433 295 E N 0.382 120.309 120.200 -0.455 0.000 2.152 295 E HA -0.041 4.151 4.350 -0.263 0.000 0.192 295 E C 1.811 178.367 176.600 -0.073 0.000 0.983 295 E CA 0.852 57.170 56.400 -0.137 0.000 0.818 295 E CB 0.043 29.724 29.700 -0.032 0.000 0.758 295 E HN 0.287 nan 8.360 nan 0.000 0.467 296 A N 1.537 124.256 122.820 -0.168 0.000 1.874 296 A HA -0.144 4.018 4.320 -0.263 0.000 0.214 296 A C 2.218 179.749 177.584 -0.087 0.000 1.189 296 A CA 1.421 53.354 52.037 -0.174 0.000 0.615 296 A CB -0.456 18.315 19.000 -0.381 0.000 0.830 296 A HN 0.146 nan 8.150 nan 0.000 0.443 297 R N 0.171 120.534 120.500 -0.228 0.000 2.096 297 R HA -0.229 3.953 4.340 -0.263 0.000 0.240 297 R C 2.207 178.399 176.300 -0.180 0.000 1.139 297 R CA 2.245 58.086 56.100 -0.432 0.000 0.952 297 R CB -0.332 29.252 30.300 -1.194 0.000 0.854 297 R HN 0.495 nan 8.270 nan 0.000 0.436 298 K N 0.229 120.550 120.400 -0.132 0.000 2.097 298 K HA -0.125 4.037 4.320 -0.263 0.000 0.206 298 K C 2.052 178.855 176.600 0.339 0.000 1.049 298 K CA 1.737 58.078 56.287 0.089 0.000 0.933 298 K CB -0.091 32.479 32.500 0.117 0.000 0.717 298 K HN 0.280 nan 8.250 nan 0.000 0.442 299 I N 0.665 121.401 120.570 0.276 0.000 2.202 299 I HA -0.262 3.750 4.170 -0.263 0.000 0.242 299 I C 2.227 178.470 176.117 0.209 0.000 1.091 299 I CA 0.586 62.060 61.300 0.290 0.000 1.368 299 I CB -0.167 37.867 38.000 0.056 0.000 1.058 299 I HN 0.201 nan 8.210 nan 0.000 0.410 300 L N 1.049 122.342 121.223 0.116 0.000 2.083 300 L HA -0.107 4.075 4.340 -0.263 0.000 0.209 300 L C 2.314 179.316 176.870 0.218 0.000 1.083 300 L CA 2.037 56.936 54.840 0.098 0.000 0.752 300 L CB -1.048 41.100 42.059 0.148 0.000 0.899 300 L HN 0.199 nan 8.230 nan 0.000 0.433 301 G N -1.472 107.466 108.800 0.231 0.000 2.408 301 G HA2 -0.205 3.597 3.960 -0.263 0.000 0.217 301 G HA3 -0.205 3.597 3.960 -0.263 0.000 0.217 301 G C 1.594 176.630 174.900 0.226 0.000 1.150 301 G CA 0.655 45.897 45.100 0.236 0.000 0.776 301 G HN 0.581 nan 8.290 nan 0.000 0.542 302 A N 0.431 123.406 122.820 0.259 0.000 1.930 302 A HA 0.114 4.277 4.320 -0.263 0.000 0.217 302 A C 2.112 179.730 177.584 0.056 0.000 1.175 302 A CA 1.415 53.536 52.037 0.140 0.000 0.627 302 A CB -0.497 18.585 19.000 0.138 0.000 0.815 302 A HN 0.419 nan 8.150 nan 0.000 0.443 303 F N 0.980 120.907 119.950 -0.038 0.000 2.102 303 F HA -0.185 4.144 4.527 -0.329 0.000 0.298 303 F C 1.892 177.677 175.800 -0.024 0.000 1.105 303 F CA 1.635 59.451 58.000 -0.307 0.000 1.239 303 F CB -0.073 38.490 39.000 -0.728 0.000 0.991 303 F HN 0.141 nan 8.300 nan 0.000 0.474 304 I N 0.758 121.451 120.570 0.205 0.000 2.226 304 I HA -0.284 3.728 4.170 -0.263 0.000 0.245 304 I C 2.320 178.609 176.117 0.286 0.000 1.100 304 I CA 1.418 62.919 61.300 0.335 0.000 1.374 304 I CB -1.724 36.483 38.000 0.345 0.000 1.057 304 I HN 0.363 nan 8.210 nan 0.000 0.413 305 Q N 0.304 120.205 119.800 0.168 0.000 2.084 305 Q HA -0.146 4.036 4.340 -0.263 0.000 0.202 305 Q C 2.428 178.509 176.000 0.136 0.000 0.978 305 Q CA 1.360 57.263 55.803 0.167 0.000 0.844 305 Q CB -0.034 28.561 28.738 -0.238 0.000 0.898 305 Q HN 0.493 nan 8.270 nan 0.000 0.426 306 I N 0.406 120.877 120.570 -0.165 0.000 2.163 306 I HA -0.250 3.763 4.170 -0.263 0.000 0.240 306 I C 2.083 178.160 176.117 -0.066 0.000 1.081 306 I CA 0.697 61.871 61.300 -0.209 0.000 1.353 306 I CB -0.252 37.487 38.000 -0.435 0.000 1.054 306 I HN 0.207 nan 8.210 nan 0.000 0.407 307 I N 0.787 121.218 120.570 -0.231 0.000 2.208 307 I HA -0.251 3.761 4.170 -0.263 0.000 0.245 307 I C 2.647 178.734 176.117 -0.049 0.000 1.097 307 I CA 1.799 62.923 61.300 -0.293 0.000 1.363 307 I CB -1.764 35.769 38.000 -0.779 0.000 1.051 307 I HN 0.241 nan 8.210 nan 0.000 0.413 308 T N 0.898 115.620 114.554 0.280 0.000 2.674 308 T HA -0.159 4.033 4.350 -0.263 0.000 0.265 308 T C 1.795 176.666 174.700 0.285 0.000 1.039 308 T CA 1.529 63.919 62.100 0.483 0.000 1.150 308 T CB -0.368 68.898 68.868 0.664 0.000 0.864 308 T HN 0.088 nan 8.240 nan 0.000 0.427 309 F N 0.711 120.803 119.950 0.236 0.000 2.367 309 F HA 0.235 4.602 4.527 -0.267 0.000 0.298 309 F C 2.527 178.416 175.800 0.148 0.000 1.094 309 F CA 0.426 58.562 58.000 0.227 0.000 1.409 309 F CB -0.142 39.126 39.000 0.447 0.000 1.064 309 F HN -0.046 nan 8.300 nan 0.000 0.528 310 R N 0.027 120.679 120.500 0.255 0.000 2.075 310 R HA -0.045 4.137 4.340 -0.263 0.000 0.220 310 R C 1.193 177.508 176.300 0.026 0.000 1.118 310 R CA 1.506 57.690 56.100 0.140 0.000 0.986 310 R CB -0.040 30.325 30.300 0.108 0.000 0.884 310 R HN 0.108 nan 8.270 nan 0.000 0.439 311 D N -1.039 119.342 120.400 -0.031 0.000 2.379 311 D HA -0.068 4.414 4.640 -0.263 0.000 0.218 311 D C 1.252 177.386 176.300 -0.276 0.000 1.006 311 D CA 0.639 54.574 54.000 -0.108 0.000 0.893 311 D CB -0.024 40.757 40.800 -0.033 0.000 1.019 311 D HN 0.207 nan 8.370 nan 0.000 0.503 312 Y N 1.399 121.429 120.300 -0.451 0.000 2.343 312 Y HA 0.174 4.565 4.550 -0.264 0.000 0.294 312 Y C 2.036 177.805 175.900 -0.218 0.000 1.122 312 Y CA 0.651 58.458 58.100 -0.488 0.000 1.173 312 Y CB -0.202 38.028 38.460 -0.384 0.000 1.077 312 Y HN -0.221 nan 8.280 nan 0.000 0.542 313 L N 0.591 121.603 121.223 -0.353 0.000 2.093 313 L HA -0.102 4.081 4.340 -0.263 0.000 0.208 313 L C -0.579 176.085 176.870 -0.343 0.000 1.085 313 L CA 0.961 55.501 54.840 -0.501 0.000 0.755 313 L CB -1.739 39.963 42.059 -0.594 0.000 0.904 313 L HN 0.150 nan 8.230 nan 0.000 0.435 314 P HA -0.188 nan 4.420 nan 0.000 0.217 314 P C 1.542 178.752 177.300 -0.150 0.000 1.148 314 P CA 1.584 64.599 63.100 -0.142 0.000 0.828 314 P CB -0.081 31.567 31.700 -0.087 0.000 0.783 315 I N -5.947 114.503 120.570 -0.201 0.000 3.928 315 I HA 0.113 4.126 4.170 -0.263 0.000 0.335 315 I C 1.075 177.098 176.117 -0.157 0.000 1.325 315 I CA 0.168 61.354 61.300 -0.190 0.000 1.107 315 I CB -0.043 37.814 38.000 -0.238 0.000 1.014 315 I HN -0.244 nan 8.210 nan 0.000 0.400 316 V N 0.565 120.362 119.914 -0.195 0.000 2.627 316 V HA 0.042 4.004 4.120 -0.263 0.000 0.239 316 V C 2.062 178.045 176.094 -0.185 0.000 1.077 316 V CA 0.712 62.906 62.300 -0.176 0.000 1.103 316 V CB 0.067 31.673 31.823 -0.362 0.000 0.802 316 V HN 0.274 nan 8.190 nan 0.000 0.482 317 L N 0.729 121.848 121.223 -0.174 0.000 2.395 317 L HA 0.301 4.483 4.340 -0.263 0.000 0.218 317 L C 1.749 178.593 176.870 -0.043 0.000 1.130 317 L CA 1.530 56.317 54.840 -0.089 0.000 0.826 317 L CB -1.811 40.221 42.059 -0.046 0.000 0.941 317 L HN 0.491 nan 8.230 nan 0.000 0.451 318 G N 0.177 108.937 108.800 -0.066 0.000 2.614 318 G HA2 -0.451 3.352 3.960 -0.263 0.000 0.303 318 G HA3 -0.451 3.352 3.960 -0.263 0.000 0.303 318 G C 1.226 176.116 174.900 -0.016 0.000 1.270 318 G CA 1.491 46.564 45.100 -0.044 0.000 0.988 318 G HN 0.454 nan 8.290 nan 0.000 0.551 319 S N -0.069 115.626 115.700 -0.007 0.000 2.440 319 S HA -0.041 4.271 4.470 -0.263 0.000 0.238 319 S C 1.659 176.266 174.600 0.011 0.000 1.010 319 S CA 2.063 60.261 58.200 -0.002 0.000 0.972 319 S CB -0.081 63.117 63.200 -0.005 0.000 0.774 319 S HN 0.625 nan 8.310 nan 0.000 0.501 320 E N 0.554 120.784 120.200 0.050 0.000 2.482 320 E HA 0.066 4.258 4.350 -0.263 0.000 0.196 320 E C 1.557 178.249 176.600 0.152 0.000 1.047 320 E CA 0.347 56.818 56.400 0.117 0.000 0.869 320 E CB -0.334 29.521 29.700 0.259 0.000 0.836 320 E HN 0.608 nan 8.360 nan 0.000 0.520 321 M N 1.397 121.050 119.600 0.089 0.000 2.073 321 M HA -0.277 4.046 4.480 -0.263 0.000 0.258 321 M C 1.876 178.222 176.300 0.075 0.000 1.070 321 M CA 1.960 57.309 55.300 0.082 0.000 1.103 321 M CB -0.193 32.419 32.600 0.019 0.000 1.321 321 M HN -0.058 nan 8.290 nan 0.000 0.405 322 Q N -0.598 119.214 119.800 0.020 0.000 2.167 322 Q HA -0.200 3.982 4.340 -0.263 0.000 0.202 322 Q C 2.102 178.057 176.000 -0.076 0.000 0.970 322 Q CA 1.737 57.536 55.803 -0.006 0.000 0.855 322 Q CB -0.447 28.278 28.738 -0.021 0.000 0.911 322 Q HN 0.630 nan 8.270 nan 0.000 0.438 323 K N -0.084 120.209 120.400 -0.179 0.000 2.211 323 K HA -0.155 4.007 4.320 -0.263 0.000 0.203 323 K C 0.922 177.156 176.600 -0.611 0.000 1.050 323 K CA 1.232 57.248 56.287 -0.450 0.000 0.945 323 K CB 0.083 32.213 32.500 -0.617 0.000 0.732 323 K HN 0.285 nan 8.250 nan 0.000 0.451 324 W N 0.007 121.318 121.300 0.019 0.000 2.792 324 W HA 0.325 4.826 4.660 -0.265 0.000 0.262 324 W C 0.216 176.770 176.519 0.058 0.000 1.212 324 W CA -0.540 56.825 57.345 0.034 0.000 1.433 324 W CB 0.732 30.222 29.460 0.050 0.000 1.004 324 W HN -0.210 nan 8.180 nan 0.000 0.608 325 I N 3.123 123.847 120.570 0.257 0.000 2.557 325 I HA 0.211 4.223 4.170 -0.263 0.000 0.277 325 I C -2.058 174.152 176.117 0.155 0.000 1.106 325 I CA -1.886 59.547 61.300 0.222 0.000 1.180 325 I CB 0.393 38.534 38.000 0.235 0.000 1.392 325 I HN -0.434 nan 8.210 nan 0.000 0.506 326 P HA 0.310 nan 4.420 nan 0.000 0.274 326 P C -2.535 174.835 177.300 0.116 0.000 1.256 326 P CA -1.387 61.761 63.100 0.079 0.000 0.795 326 P CB -0.467 31.256 31.700 0.037 0.000 1.038 327 P HA -0.005 nan 4.420 nan 0.000 0.267 327 P C -0.575 176.819 177.300 0.156 0.000 1.200 327 P CA 0.255 63.436 63.100 0.134 0.000 0.772 327 P CB -0.090 31.664 31.700 0.090 0.000 0.855 328 Y N 2.407 122.731 120.300 0.039 0.000 2.569 328 Y HA 0.028 4.423 4.550 -0.258 0.000 0.332 328 Y C 1.032 176.928 175.900 -0.007 0.000 1.120 328 Y CA 0.666 58.763 58.100 -0.004 0.000 1.416 328 Y CB 0.340 38.802 38.460 0.004 0.000 1.210 328 Y HN 0.396 nan 8.280 nan 0.000 0.528 329 Q N 4.542 124.125 119.800 -0.361 0.000 2.157 329 Q HA 0.358 4.541 4.340 -0.263 0.000 0.229 329 Q C -0.012 175.684 176.000 -0.506 0.000 0.827 329 Q CA 0.165 55.765 55.803 -0.337 0.000 1.055 329 Q CB 0.662 29.298 28.738 -0.170 0.000 1.157 329 Q HN 1.039 nan 8.270 nan 0.000 0.482 330 G N 0.778 108.938 108.800 -1.067 0.000 2.539 330 G HA2 -0.236 3.566 3.960 -0.263 0.000 0.686 330 G HA3 -0.236 3.566 3.960 -0.263 0.000 0.686 330 G C -1.359 173.310 174.900 -0.385 0.000 1.258 330 G CA -1.054 43.604 45.100 -0.736 0.000 0.846 330 G HN 0.151 nan 8.290 nan 0.000 0.647 331 Y N 1.735 121.931 120.300 -0.172 0.000 2.597 331 Y HA 0.514 4.908 4.550 -0.261 0.000 0.336 331 Y C 0.353 176.223 175.900 -0.050 0.000 1.216 331 Y CA -0.215 57.880 58.100 -0.007 0.000 1.463 331 Y CB 0.951 39.426 38.460 0.025 0.000 1.303 331 Y HN 0.662 nan 8.280 nan 0.000 0.576 332 N N 4.927 123.287 118.700 -0.568 0.000 2.576 332 N HA 0.078 4.661 4.740 -0.263 0.000 0.269 332 N C -0.084 174.991 175.510 -0.726 0.000 1.058 332 N CA -0.249 52.476 53.050 -0.542 0.000 0.860 332 N CB 0.191 38.541 38.487 -0.228 0.000 1.249 332 N HN 0.942 nan 8.380 nan 0.000 0.525 333 N N 0.683 118.879 118.700 -0.840 0.000 2.585 333 N HA -0.090 4.492 4.740 -0.263 0.000 0.188 333 N C 0.313 175.725 175.510 -0.164 0.000 1.102 333 N CA 0.340 53.107 53.050 -0.471 0.000 0.920 333 N CB 0.226 38.557 38.487 -0.260 0.000 0.963 333 N HN 0.114 nan 8.380 nan 0.000 0.447 334 S N 0.122 115.730 115.700 -0.154 0.000 2.548 334 S HA 0.119 4.432 4.470 -0.263 0.000 0.215 334 S C 0.501 175.085 174.600 -0.026 0.000 0.976 334 S CA -0.334 57.826 58.200 -0.066 0.000 0.908 334 S CB 0.404 63.563 63.200 -0.067 0.000 0.781 334 S HN 0.116 nan 8.310 nan 0.000 0.519 335 V N 3.174 123.072 119.914 -0.026 0.000 2.498 335 V HA 0.190 4.152 4.120 -0.263 0.000 0.279 335 V C 0.033 176.178 176.094 0.085 0.000 1.048 335 V CA -0.828 61.488 62.300 0.027 0.000 0.967 335 V CB 1.228 33.070 31.823 0.033 0.000 0.988 335 V HN 0.182 nan 8.190 nan 0.000 0.473 336 D N 7.586 128.041 120.400 0.092 0.000 2.336 336 D HA 0.200 4.682 4.640 -0.263 0.000 0.249 336 D C -1.245 175.132 176.300 0.128 0.000 1.213 336 D CA -2.009 52.063 54.000 0.120 0.000 0.870 336 D CB 1.646 42.525 40.800 0.132 0.000 1.076 336 D HN 0.284 nan 8.370 nan 0.000 0.483 337 P HA 0.004 nan 4.420 nan 0.000 0.245 337 P C 0.106 177.362 177.300 -0.073 0.000 1.206 337 P CA -0.029 63.114 63.100 0.072 0.000 0.781 337 P CB 0.403 32.216 31.700 0.187 0.000 0.994 338 R N 0.471 120.951 120.500 -0.033 0.000 2.640 338 R HA 0.141 4.323 4.340 -0.263 0.000 0.270 338 R C 0.669 176.919 176.300 -0.084 0.000 1.024 338 R CA -0.308 55.749 56.100 -0.072 0.000 1.085 338 R CB 0.260 30.562 30.300 0.003 0.000 0.963 338 R HN 0.057 nan 8.270 nan 0.000 0.426 339 I N 2.435 122.912 120.570 -0.155 0.000 2.496 339 I HA -0.023 3.989 4.170 -0.263 0.000 0.285 339 I C 1.057 177.044 176.117 -0.216 0.000 1.080 339 I CA 0.367 61.525 61.300 -0.237 0.000 1.404 339 I CB 0.833 38.734 38.000 -0.166 0.000 1.403 339 I HN 0.697 nan 8.210 nan 0.000 0.539 340 S N 5.218 120.667 115.700 -0.419 0.000 2.632 340 S HA 0.221 4.534 4.470 -0.263 0.000 0.271 340 S C 1.019 175.418 174.600 -0.334 0.000 1.260 340 S CA -0.671 57.173 58.200 -0.593 0.000 1.010 340 S CB 1.541 63.721 63.200 -1.699 0.000 0.965 340 S HN 0.618 nan 8.310 nan 0.000 0.534 341 N N 0.504 119.082 118.700 -0.203 0.000 2.104 341 N HA -0.130 4.452 4.740 -0.263 0.000 0.190 341 N C 1.650 177.175 175.510 0.025 0.000 1.024 341 N CA 1.415 54.475 53.050 0.018 0.000 0.853 341 N CB -0.615 37.970 38.487 0.163 0.000 1.008 341 N HN 0.540 nan 8.380 nan 0.000 0.424 342 V N 0.628 120.444 119.914 -0.163 0.000 2.626 342 V HA -0.155 3.807 4.120 -0.263 0.000 0.252 342 V C 2.027 178.001 176.094 -0.199 0.000 1.067 342 V CA 1.211 63.377 62.300 -0.224 0.000 1.081 342 V CB -0.735 30.577 31.823 -0.852 0.000 0.686 342 V HN 0.248 nan 8.190 nan 0.000 0.468 343 F N 2.115 121.801 119.950 -0.440 0.000 2.126 343 F HA -0.209 4.159 4.527 -0.265 0.000 0.299 343 F C 2.624 178.327 175.800 -0.161 0.000 1.096 343 F CA 2.377 60.184 58.000 -0.320 0.000 1.255 343 F CB -0.803 37.967 39.000 -0.383 0.000 0.997 343 F HN 0.374 nan 8.300 nan 0.000 0.479 344 T N -2.406 112.043 114.554 -0.175 0.000 3.077 344 T HA -0.164 4.028 4.350 -0.263 0.000 0.269 344 T C 1.504 175.835 174.700 -0.616 0.000 1.146 344 T CA 1.317 63.195 62.100 -0.369 0.000 1.091 344 T CB -1.012 67.608 68.868 -0.414 0.000 0.892 344 T HN 0.339 nan 8.240 nan 0.000 0.533 345 F N 0.436 120.287 119.950 -0.165 0.000 2.553 345 F HA 0.562 4.932 4.527 -0.262 0.000 0.282 345 F C 2.711 178.520 175.800 0.014 0.000 1.089 345 F CA -0.042 57.914 58.000 -0.074 0.000 1.411 345 F CB -0.364 38.601 39.000 -0.057 0.000 1.125 345 F HN 0.181 nan 8.300 nan 0.000 0.610 346 A N 0.035 122.879 122.820 0.041 0.000 1.933 346 A HA -0.205 3.957 4.320 -0.263 0.000 0.218 346 A C 1.871 179.524 177.584 0.115 0.000 1.175 346 A CA 1.167 53.220 52.037 0.026 0.000 0.628 346 A CB -1.072 17.860 19.000 -0.113 0.000 0.814 346 A HN 0.362 nan 8.150 nan 0.000 0.444 347 F N 0.687 120.424 119.950 -0.356 0.000 2.771 347 F HA 0.082 4.449 4.527 -0.266 0.000 0.299 347 F C 1.747 177.301 175.800 -0.410 0.000 1.177 347 F CA 0.258 58.034 58.000 -0.374 0.000 1.450 347 F CB -0.454 38.114 39.000 -0.721 0.000 1.114 347 F HN 0.188 nan 8.300 nan 0.000 0.587 348 R N -0.241 120.217 120.500 -0.070 0.000 2.325 348 R HA -0.051 4.131 4.340 -0.263 0.000 0.214 348 R C 1.794 178.073 176.300 -0.036 0.000 0.961 348 R CA 0.177 56.099 56.100 -0.298 0.000 1.086 348 R CB -0.617 29.570 30.300 -0.189 0.000 1.037 348 R HN 0.355 nan 8.270 nan 0.000 0.493 349 F N -1.750 118.263 119.950 0.104 0.000 2.293 349 F HA 0.104 4.472 4.527 -0.265 0.000 0.300 349 F C 1.903 177.764 175.800 0.103 0.000 1.086 349 F CA 0.769 58.828 58.000 0.098 0.000 1.375 349 F CB -0.934 38.107 39.000 0.068 0.000 1.045 349 F HN -0.128 nan 8.300 nan 0.000 0.516 350 G N -0.023 108.246 108.800 -0.885 0.000 2.462 350 G HA2 -0.277 3.525 3.960 -0.263 0.000 0.220 350 G HA3 -0.277 3.525 3.960 -0.263 0.000 0.220 350 G C 1.298 176.169 174.900 -0.048 0.000 1.121 350 G CA 1.138 45.903 45.100 -0.559 0.000 0.758 350 G HN 0.630 nan 8.290 nan 0.000 0.559 351 H N -0.368 118.710 119.070 0.012 0.000 2.456 351 H HA 0.061 4.459 4.556 -0.263 0.000 0.296 351 H C 2.274 177.722 175.328 0.200 0.000 1.079 351 H CA 0.765 56.890 56.048 0.129 0.000 1.322 351 H CB 0.015 29.914 29.762 0.230 0.000 1.388 351 H HN 0.363 nan 8.280 nan 0.000 0.538 352 M N 0.131 119.933 119.600 0.337 0.000 2.561 352 M HA 0.001 4.323 4.480 -0.263 0.000 0.238 352 M C 0.620 177.063 176.300 0.238 0.000 1.131 352 M CA 0.790 56.257 55.300 0.279 0.000 1.046 352 M CB 0.414 33.149 32.600 0.225 0.000 1.532 352 M HN 0.275 nan 8.290 nan 0.000 0.497 353 E N 0.307 120.641 120.200 0.224 0.000 2.498 353 E HA 0.129 4.322 4.350 -0.263 0.000 0.203 353 E C -0.196 176.517 176.600 0.188 0.000 1.013 353 E CA -0.123 56.407 56.400 0.217 0.000 0.927 353 E CB 0.906 30.737 29.700 0.217 0.000 1.012 353 E HN 0.172 nan 8.360 nan 0.000 0.482 354 V N 4.618 124.642 119.914 0.183 0.000 2.406 354 V HA 0.173 4.136 4.120 -0.263 0.000 0.272 354 V C -1.851 174.348 176.094 0.175 0.000 1.043 354 V CA -1.572 60.826 62.300 0.164 0.000 0.915 354 V CB 0.701 32.619 31.823 0.159 0.000 0.988 354 V HN 0.053 nan 8.190 nan 0.000 0.466 355 P HA 0.202 nan 4.420 nan 0.000 0.278 355 P C 0.674 178.054 177.300 0.133 0.000 1.266 355 P CA -0.455 62.736 63.100 0.151 0.000 0.807 355 P CB 1.186 32.964 31.700 0.130 0.000 1.094 356 S N -1.297 114.480 115.700 0.128 0.000 2.522 356 S HA 0.027 4.339 4.470 -0.263 0.000 0.227 356 S C 0.902 175.539 174.600 0.061 0.000 0.986 356 S CA 0.699 58.960 58.200 0.101 0.000 0.929 356 S CB -1.092 62.168 63.200 0.100 0.000 0.769 356 S HN 0.777 nan 8.310 nan 0.000 0.529 357 T N -1.585 113.001 114.554 0.053 0.000 2.883 357 T HA 0.732 4.924 4.350 -0.263 0.000 0.296 357 T C -1.034 173.675 174.700 0.015 0.000 1.117 357 T CA -0.796 61.316 62.100 0.020 0.000 1.006 357 T CB 1.859 70.743 68.868 0.026 0.000 1.191 357 T HN -0.004 nan 8.240 nan 0.000 0.508 358 V N 1.640 121.546 119.914 -0.013 0.000 2.656 358 V HA 0.722 4.684 4.120 -0.263 0.000 0.307 358 V C -0.164 175.922 176.094 -0.012 0.000 1.051 358 V CA -0.669 61.622 62.300 -0.014 0.000 0.893 358 V CB 2.103 33.898 31.823 -0.046 0.000 0.999 358 V HN 1.148 nan 8.190 nan 0.000 0.426 359 S N 3.174 118.875 115.700 0.002 0.000 2.607 359 S HA 0.799 5.111 4.470 -0.263 0.000 0.303 359 S C -0.654 173.939 174.600 -0.012 0.000 1.086 359 S CA -0.864 57.342 58.200 0.011 0.000 0.995 359 S CB 1.883 65.103 63.200 0.034 0.000 1.084 359 S HN 0.677 nan 8.310 nan 0.000 0.507 360 R N 1.036 121.541 120.500 0.007 0.000 2.534 360 R HA 0.694 4.877 4.340 -0.263 0.000 0.301 360 R C -1.167 175.141 176.300 0.014 0.000 0.961 360 R CA -0.309 55.760 56.100 -0.053 0.000 0.871 360 R CB 0.974 31.243 30.300 -0.053 0.000 1.170 360 R HN 0.455 nan 8.270 nan 0.000 0.446 361 L N 1.645 122.804 121.223 -0.106 0.000 2.341 361 L HA 0.579 4.762 4.340 -0.263 0.000 0.267 361 L C -0.347 176.431 176.870 -0.152 0.000 1.009 361 L CA -1.284 53.505 54.840 -0.085 0.000 0.819 361 L CB 1.934 43.896 42.059 -0.162 0.000 1.323 361 L HN 0.657 nan 8.230 nan 0.000 0.425 362 D N -0.884 119.511 120.400 -0.007 0.000 2.478 362 D HA 0.128 4.610 4.640 -0.263 0.000 0.263 362 D C 0.699 176.890 176.300 -0.182 0.000 1.153 362 D CA -0.599 53.433 54.000 0.052 0.000 1.038 362 D CB 0.574 41.511 40.800 0.229 0.000 1.120 362 D HN 0.571 nan 8.370 nan 0.000 0.564 363 E N -0.278 119.863 120.200 -0.098 0.000 2.169 363 E HA -0.285 3.907 4.350 -0.263 0.000 0.202 363 E C 0.890 177.416 176.600 -0.123 0.000 1.016 363 E CA 1.387 57.715 56.400 -0.120 0.000 0.817 363 E CB -0.528 29.169 29.700 -0.005 0.000 0.736 363 E HN 0.516 nan 8.360 nan 0.000 0.462 364 N N -0.566 118.088 118.700 -0.076 0.000 2.383 364 N HA 0.005 4.587 4.740 -0.263 0.000 0.192 364 N C -0.732 174.671 175.510 -0.179 0.000 1.141 364 N CA -0.147 52.878 53.050 -0.041 0.000 0.851 364 N CB 0.223 38.737 38.487 0.045 0.000 0.976 364 N HN 0.143 nan 8.380 nan 0.000 0.465 365 Y N 0.281 120.331 120.300 -0.417 0.000 3.568 365 Y HA -0.242 4.148 4.550 -0.266 0.000 0.220 365 Y C -0.187 175.584 175.900 -0.215 0.000 1.319 365 Y CA 0.237 58.073 58.100 -0.440 0.000 1.629 365 Y CB -1.730 36.176 38.460 -0.923 0.000 1.515 365 Y HN 0.212 nan 8.280 nan 0.000 0.613 366 Q N -0.486 119.299 119.800 -0.024 0.000 2.297 366 Q HA 0.523 4.706 4.340 -0.263 0.000 0.269 366 Q C -2.442 173.593 176.000 0.058 0.000 1.051 366 Q CA -2.350 53.470 55.803 0.027 0.000 0.869 366 Q CB 1.054 29.811 28.738 0.032 0.000 1.346 366 Q HN -0.089 nan 8.270 nan 0.000 0.457 367 P HA -0.066 nan 4.420 nan 0.000 0.263 367 P C -0.772 176.611 177.300 0.139 0.000 1.195 367 P CA 0.319 63.475 63.100 0.092 0.000 0.762 367 P CB 0.184 31.917 31.700 0.054 0.000 0.799 368 W N 6.147 127.422 121.300 -0.042 0.000 2.226 368 W HA 0.463 4.968 4.660 -0.260 0.000 0.379 368 W C 0.633 177.138 176.519 -0.023 0.000 0.923 368 W CA 1.187 58.508 57.345 -0.039 0.000 1.524 368 W CB -0.346 29.083 29.460 -0.052 0.000 1.552 368 W HN 0.758 nan 8.180 nan 0.000 0.337 369 G N 5.148 113.789 108.800 -0.265 0.000 2.610 369 G HA2 -0.246 3.556 3.960 -0.263 0.000 0.304 369 G HA3 -0.246 3.556 3.960 -0.263 0.000 0.304 369 G C -1.883 172.951 174.900 -0.111 0.000 1.309 369 G CA -0.433 44.494 45.100 -0.288 0.000 0.906 369 G HN 0.252 nan 8.290 nan 0.000 0.521 370 P HA 0.186 nan 4.420 nan 0.000 0.224 370 P C 0.598 177.890 177.300 -0.013 0.000 1.157 370 P CA 1.318 64.391 63.100 -0.045 0.000 0.799 370 P CB 0.166 31.837 31.700 -0.048 0.000 0.809 371 E N -0.589 119.611 120.200 0.000 0.000 3.659 371 E HA 0.432 4.624 4.350 -0.263 0.000 0.217 371 E C 0.695 177.329 176.600 0.056 0.000 1.141 371 E CA -0.325 56.089 56.400 0.024 0.000 1.340 371 E CB 0.498 30.213 29.700 0.026 0.000 1.295 371 E HN 0.035 nan 8.360 nan 0.000 0.434 372 A N 1.394 124.254 122.820 0.068 0.000 1.968 372 A HA -0.119 4.043 4.320 -0.263 0.000 0.217 372 A C 1.114 178.739 177.584 0.068 0.000 1.169 372 A CA 0.851 52.957 52.037 0.115 0.000 0.638 372 A CB 0.062 19.132 19.000 0.117 0.000 0.812 372 A HN 0.350 nan 8.150 nan 0.000 0.446 373 E N 0.097 120.320 120.200 0.038 0.000 2.129 373 E HA 0.568 4.760 4.350 -0.263 0.000 0.268 373 E C -1.338 175.259 176.600 -0.004 0.000 0.900 373 E CA -0.447 55.965 56.400 0.019 0.000 0.755 373 E CB 0.595 30.311 29.700 0.026 0.000 1.117 373 E HN 0.379 nan 8.360 nan 0.000 0.410 374 L N 5.056 126.259 121.223 -0.032 0.000 2.319 374 L HA 0.586 4.768 4.340 -0.263 0.000 0.267 374 L C -2.277 174.539 176.870 -0.091 0.000 1.011 374 L CA -2.646 52.151 54.840 -0.072 0.000 0.818 374 L CB 1.836 43.827 42.059 -0.114 0.000 1.316 374 L HN 0.489 nan 8.230 nan 0.000 0.432 375 P HA 0.062 nan 4.420 nan 0.000 0.276 375 P C 0.697 177.868 177.300 -0.214 0.000 1.230 375 P CA -0.320 62.711 63.100 -0.116 0.000 0.776 375 P CB 0.853 32.488 31.700 -0.108 0.000 0.888 376 L N 3.966 125.108 121.223 -0.136 0.000 2.043 376 L HA -0.238 3.944 4.340 -0.263 0.000 0.212 376 L C 2.254 178.767 176.870 -0.594 0.000 1.075 376 L CA 2.072 56.770 54.840 -0.237 0.000 0.752 376 L CB -0.763 41.254 42.059 -0.071 0.000 0.891 376 L HN 0.665 nan 8.230 nan 0.000 0.432 377 H N -1.199 117.559 119.070 -0.519 0.000 2.489 377 H HA -0.137 4.261 4.556 -0.263 0.000 0.295 377 H C 1.704 176.763 175.328 -0.448 0.000 1.082 377 H CA 1.597 57.231 56.048 -0.689 0.000 1.295 377 H CB -0.657 29.097 29.762 -0.014 0.000 1.380 377 H HN 0.476 nan 8.280 nan 0.000 0.548 378 T N -1.073 113.009 114.554 -0.787 0.000 3.148 378 T HA 0.140 4.332 4.350 -0.263 0.000 0.253 378 T C 1.723 176.234 174.700 -0.315 0.000 1.134 378 T CA 0.090 61.883 62.100 -0.512 0.000 1.051 378 T CB -0.326 68.267 68.868 -0.459 0.000 0.959 378 T HN 0.357 nan 8.240 nan 0.000 0.525 379 L N -0.266 120.717 121.223 -0.401 0.000 2.728 379 L HA 0.453 4.636 4.340 -0.263 0.000 0.238 379 L C -0.349 176.453 176.870 -0.114 0.000 1.143 379 L CA -0.642 54.037 54.840 -0.269 0.000 0.937 379 L CB -0.042 41.863 42.059 -0.256 0.000 1.225 379 L HN 0.139 nan 8.230 nan 0.000 0.507 380 F N 0.449 120.432 119.950 0.055 0.000 2.504 380 F HA 0.187 4.555 4.527 -0.264 0.000 0.369 380 F C 0.723 176.587 175.800 0.107 0.000 1.082 380 F CA -0.818 57.212 58.000 0.050 0.000 1.216 380 F CB -0.408 38.746 39.000 0.257 0.000 1.108 380 F HN -0.041 nan 8.300 nan 0.000 0.554 381 F N 0.664 120.746 119.950 0.219 0.000 3.091 381 F HA -0.315 4.055 4.527 -0.262 0.000 0.288 381 F C 0.525 176.347 175.800 0.037 0.000 0.907 381 F CA 0.249 58.315 58.000 0.111 0.000 1.028 381 F CB -1.358 37.721 39.000 0.132 0.000 1.022 381 F HN 0.507 nan 8.300 nan 0.000 0.665 382 N N 0.698 119.448 118.700 0.083 0.000 2.546 382 N HA 0.263 4.846 4.740 -0.263 0.000 0.238 382 N C 0.913 176.365 175.510 -0.097 0.000 0.984 382 N CA 0.619 53.650 53.050 -0.032 0.000 0.935 382 N CB 1.083 39.463 38.487 -0.178 0.000 1.122 382 N HN 0.260 nan 8.380 nan 0.000 0.510 383 T N -0.265 114.251 114.554 -0.065 0.000 2.990 383 T HA 0.029 4.221 4.350 -0.263 0.000 0.250 383 T C 1.753 176.431 174.700 -0.036 0.000 1.041 383 T CA -0.388 61.645 62.100 -0.112 0.000 1.010 383 T CB -0.341 68.274 68.868 -0.422 0.000 1.003 383 T HN 0.637 nan 8.240 nan 0.000 0.499 384 W N 2.047 123.309 121.300 -0.062 0.000 2.465 384 W HA 0.105 4.608 4.660 -0.262 0.000 0.268 384 W C 1.378 177.898 176.519 0.002 0.000 1.242 384 W CA -0.158 57.165 57.345 -0.037 0.000 1.248 384 W CB -0.635 28.796 29.460 -0.049 0.000 1.118 384 W HN 0.074 nan 8.180 nan 0.000 0.587 385 R N 1.003 121.140 120.500 -0.605 0.000 2.148 385 R HA 0.017 4.199 4.340 -0.263 0.000 0.223 385 R C 2.064 178.253 176.300 -0.185 0.000 1.088 385 R CA 0.950 56.692 56.100 -0.597 0.000 0.985 385 R CB -0.487 29.370 30.300 -0.739 0.000 0.880 385 R HN 0.399 nan 8.270 nan 0.000 0.451 386 I N 0.211 120.723 120.570 -0.098 0.000 2.296 386 I HA -0.183 3.829 4.170 -0.263 0.000 0.242 386 I C 2.001 178.153 176.117 0.058 0.000 1.087 386 I CA 0.640 61.936 61.300 -0.006 0.000 1.393 386 I CB -0.181 37.850 38.000 0.052 0.000 1.093 386 I HN -0.055 nan 8.210 nan 0.000 0.421 387 I N 1.201 121.788 120.570 0.027 0.000 2.179 387 I HA -0.231 3.781 4.170 -0.263 0.000 0.242 387 I C 1.550 177.781 176.117 0.190 0.000 1.088 387 I CA 1.840 63.171 61.300 0.052 0.000 1.357 387 I CB -0.981 37.062 38.000 0.072 0.000 1.051 387 I HN 0.270 nan 8.210 nan 0.000 0.409 388 K N 0.087 120.626 120.400 0.232 0.000 2.514 388 K HA 0.129 4.291 4.320 -0.263 0.000 0.207 388 K C -0.272 176.506 176.600 0.296 0.000 1.035 388 K CA 0.081 56.530 56.287 0.269 0.000 1.113 388 K CB 0.708 33.382 32.500 0.289 0.000 0.846 388 K HN 0.005 nan 8.250 nan 0.000 0.491 389 D N -0.118 120.430 120.400 0.247 0.000 3.007 389 D HA 0.163 4.645 4.640 -0.263 0.000 0.363 389 D C 0.521 176.965 176.300 0.240 0.000 1.474 389 D CA 0.392 54.570 54.000 0.296 0.000 0.767 389 D CB 0.597 41.519 40.800 0.203 0.000 1.227 389 D HN 0.287 nan 8.370 nan 0.000 0.471 390 G N -0.499 108.428 108.800 0.212 0.000 2.231 390 G HA2 0.180 3.982 3.960 -0.263 0.000 0.206 390 G HA3 0.180 3.982 3.960 -0.263 0.000 0.206 390 G C 0.951 175.785 174.900 -0.111 0.000 0.996 390 G CA 0.282 45.325 45.100 -0.094 0.000 0.645 390 G HN 1.202 nan 8.290 nan 0.000 0.498 391 G N -0.249 108.569 108.800 0.030 0.000 2.681 391 G HA2 0.048 3.850 3.960 -0.263 0.000 0.220 391 G HA3 0.048 3.850 3.960 -0.263 0.000 0.220 391 G C 0.917 175.786 174.900 -0.052 0.000 1.353 391 G CA 0.658 45.811 45.100 0.090 0.000 0.872 391 G HN 1.753 nan 8.290 nan 0.000 0.557 392 I N -2.989 117.545 120.570 -0.060 0.000 3.603 392 I HA 0.293 4.305 4.170 -0.263 0.000 0.297 392 I C 1.547 177.555 176.117 -0.182 0.000 1.269 392 I CA 1.312 62.547 61.300 -0.108 0.000 1.361 392 I CB -0.025 37.931 38.000 -0.073 0.000 1.063 392 I HN 0.282 nan 8.210 nan 0.000 0.448 393 D N 2.840 123.098 120.400 -0.237 0.000 2.104 393 D HA -0.086 4.396 4.640 -0.263 0.000 0.194 393 D C -0.395 175.726 176.300 -0.300 0.000 0.994 393 D CA 1.622 55.471 54.000 -0.252 0.000 0.830 393 D CB -1.518 39.121 40.800 -0.268 0.000 0.959 393 D HN 0.336 nan 8.370 nan 0.000 0.452 394 P HA -0.041 nan 4.420 nan 0.000 0.220 394 P C 1.538 178.651 177.300 -0.311 0.000 1.148 394 P CA 0.729 63.534 63.100 -0.492 0.000 0.803 394 P CB 0.092 31.244 31.700 -0.913 0.000 0.782 395 L N -1.632 119.440 121.223 -0.251 0.000 2.072 395 L HA -0.102 4.080 4.340 -0.263 0.000 0.205 395 L C 2.248 179.066 176.870 -0.088 0.000 1.079 395 L CA 1.524 56.275 54.840 -0.149 0.000 0.752 395 L CB -1.352 40.632 42.059 -0.125 0.000 0.906 395 L HN -0.019 nan 8.230 nan 0.000 0.436 396 T N -0.597 113.904 114.554 -0.088 0.000 2.788 396 T HA -0.149 4.043 4.350 -0.263 0.000 0.268 396 T C 1.981 176.691 174.700 0.017 0.000 1.044 396 T CA 1.072 63.160 62.100 -0.019 0.000 1.139 396 T CB -0.136 68.717 68.868 -0.026 0.000 0.867 396 T HN 0.274 nan 8.240 nan 0.000 0.454 397 R N 0.541 121.002 120.500 -0.064 0.000 2.120 397 R HA -0.020 4.163 4.340 -0.263 0.000 0.234 397 R C 2.855 179.216 176.300 0.102 0.000 1.123 397 R CA 1.219 57.302 56.100 -0.028 0.000 0.975 397 R CB -0.707 29.291 30.300 -0.502 0.000 0.866 397 R HN 0.428 nan 8.270 nan 0.000 0.446 398 G N 1.550 110.357 108.800 0.012 0.000 2.421 398 G HA2 -0.233 3.569 3.960 -0.263 0.000 0.216 398 G HA3 -0.233 3.569 3.960 -0.263 0.000 0.216 398 G C 1.478 176.432 174.900 0.090 0.000 1.171 398 G CA 0.369 45.499 45.100 0.049 0.000 0.775 398 G HN 0.132 nan 8.290 nan 0.000 0.543 399 L N -0.219 121.046 121.223 0.071 0.000 2.129 399 L HA -0.093 4.089 4.340 -0.263 0.000 0.212 399 L C 2.857 179.781 176.870 0.089 0.000 1.087 399 L CA 0.771 55.651 54.840 0.067 0.000 0.757 399 L CB -0.258 41.827 42.059 0.044 0.000 0.896 399 L HN 0.240 nan 8.230 nan 0.000 0.434 400 L N -1.352 119.967 121.223 0.161 0.000 2.127 400 L HA -0.011 4.171 4.340 -0.263 0.000 0.203 400 L C 2.637 179.680 176.870 0.289 0.000 1.080 400 L CA 0.864 55.829 54.840 0.209 0.000 0.768 400 L CB -0.514 41.749 42.059 0.340 0.000 0.924 400 L HN 0.132 nan 8.230 nan 0.000 0.444 401 A N -1.012 122.010 122.820 0.337 0.000 2.072 401 A HA 0.049 4.211 4.320 -0.263 0.000 0.216 401 A C 1.065 178.761 177.584 0.186 0.000 1.156 401 A CA 0.628 52.836 52.037 0.285 0.000 0.701 401 A CB 0.024 19.187 19.000 0.272 0.000 0.816 401 A HN 0.029 nan 8.150 nan 0.000 0.458 402 K N 0.705 121.197 120.400 0.153 0.000 2.132 402 K HA 0.499 4.662 4.320 -0.263 0.000 0.241 402 K C -0.514 176.159 176.600 0.122 0.000 1.000 402 K CA -0.255 56.105 56.287 0.122 0.000 0.911 402 K CB 0.833 33.394 32.500 0.102 0.000 1.093 402 K HN 0.240 nan 8.250 nan 0.000 0.460 403 K N 0.414 120.884 120.400 0.116 0.000 2.166 403 K HA 0.383 4.545 4.320 -0.263 0.000 0.245 403 K C 0.023 176.711 176.600 0.146 0.000 0.967 403 K CA -0.642 55.721 56.287 0.125 0.000 0.863 403 K CB 1.502 34.066 32.500 0.106 0.000 1.107 403 K HN 0.384 nan 8.250 nan 0.000 0.436 404 S N 0.804 116.617 115.700 0.188 0.000 2.634 404 S HA 0.103 4.415 4.470 -0.263 0.000 0.261 404 S C -0.107 174.607 174.600 0.190 0.000 1.271 404 S CA -0.566 57.769 58.200 0.224 0.000 0.985 404 S CB 0.650 64.068 63.200 0.365 0.000 0.968 404 S HN 0.431 nan 8.310 nan 0.000 0.568 405 K N 0.761 121.276 120.400 0.192 0.000 2.174 405 K HA 0.365 4.527 4.320 -0.263 0.000 0.275 405 K C -0.934 175.771 176.600 0.174 0.000 1.015 405 K CA -0.583 55.804 56.287 0.166 0.000 0.933 405 K CB 0.467 33.072 32.500 0.175 0.000 1.025 405 K HN 0.375 nan 8.250 nan 0.000 0.463 406 L N 4.813 126.111 121.223 0.125 0.000 2.292 406 L HA 0.248 4.430 4.340 -0.263 0.000 0.284 406 L C -0.121 176.805 176.870 0.093 0.000 1.065 406 L CA -0.286 54.623 54.840 0.114 0.000 0.806 406 L CB 1.209 43.309 42.059 0.067 0.000 1.175 406 L HN 0.744 nan 8.230 nan 0.000 0.431 407 M N 5.230 124.901 119.600 0.118 0.000 2.248 407 M HA 0.108 4.431 4.480 -0.263 0.000 0.345 407 M C -0.808 175.509 176.300 0.029 0.000 1.243 407 M CA 0.754 56.107 55.300 0.089 0.000 1.090 407 M CB -0.259 32.405 32.600 0.106 0.000 1.683 407 M HN 0.775 nan 8.290 nan 0.000 0.450 408 N N 3.656 122.350 118.700 -0.010 0.000 2.397 408 N HA 0.210 4.792 4.740 -0.263 0.000 0.291 408 N C -0.006 175.472 175.510 -0.053 0.000 1.065 408 N CA -0.223 52.799 53.050 -0.046 0.000 0.884 408 N CB 1.290 39.719 38.487 -0.097 0.000 1.551 408 N HN 0.681 nan 8.380 nan 0.000 0.487 409 Q N 0.683 120.459 119.800 -0.041 0.000 2.248 409 Q HA -0.108 4.074 4.340 -0.263 0.000 0.208 409 Q C -0.083 175.898 176.000 -0.033 0.000 0.984 409 Q CA 1.446 57.227 55.803 -0.037 0.000 0.875 409 Q CB 0.276 28.995 28.738 -0.031 0.000 0.910 409 Q HN 0.580 nan 8.270 nan 0.000 0.433 410 D N -0.311 120.059 120.400 -0.050 0.000 2.360 410 D HA 0.059 4.541 4.640 -0.263 0.000 0.210 410 D C -0.176 176.073 176.300 -0.086 0.000 1.047 410 D CA 0.510 54.486 54.000 -0.040 0.000 0.854 410 D CB 0.505 41.284 40.800 -0.035 0.000 0.936 410 D HN 0.111 nan 8.370 nan 0.000 0.514 411 K N 0.623 120.904 120.400 -0.199 0.000 2.803 411 K HA 0.337 4.499 4.320 -0.263 0.000 0.229 411 K C 0.589 177.044 176.600 -0.241 0.000 1.084 411 K CA -0.054 55.897 56.287 -0.560 0.000 1.063 411 K CB 1.635 33.411 32.500 -1.208 0.000 1.254 411 K HN -0.172 nan 8.250 nan 0.000 0.551 412 M N 0.156 119.814 119.600 0.097 0.000 2.257 412 M HA 0.083 4.405 4.480 -0.263 0.000 0.260 412 M C 0.463 176.940 176.300 0.295 0.000 1.102 412 M CA 0.969 56.366 55.300 0.161 0.000 1.169 412 M CB 0.489 33.166 32.600 0.128 0.000 1.323 412 M HN 0.068 nan 8.290 nan 0.000 0.447 413 V N 0.464 120.622 119.914 0.407 0.000 2.577 413 V HA 0.192 4.154 4.120 -0.263 0.000 0.303 413 V C -0.058 176.232 176.094 0.328 0.000 1.042 413 V CA -0.847 61.675 62.300 0.370 0.000 0.872 413 V CB 1.672 33.702 31.823 0.344 0.000 0.998 413 V HN 0.267 nan 8.190 nan 0.000 0.423 414 T N 2.791 117.514 114.554 0.283 0.000 2.932 414 T HA 0.021 4.213 4.350 -0.263 0.000 0.312 414 T C 1.444 176.139 174.700 -0.007 0.000 1.071 414 T CA 0.558 62.707 62.100 0.082 0.000 1.128 414 T CB 0.848 69.816 68.868 0.165 0.000 0.984 414 T HN 0.783 nan 8.240 nan 0.000 0.549 415 S N 2.949 118.563 115.700 -0.144 0.000 2.440 415 S HA -0.082 4.230 4.470 -0.263 0.000 0.238 415 S C 1.919 176.539 174.600 0.033 0.000 1.010 415 S CA 0.667 58.823 58.200 -0.074 0.000 0.972 415 S CB -0.186 62.939 63.200 -0.125 0.000 0.774 415 S HN 0.698 nan 8.310 nan 0.000 0.501 416 E N 0.969 121.221 120.200 0.087 0.000 2.153 416 E HA -0.052 4.141 4.350 -0.263 0.000 0.194 416 E C 1.771 178.563 176.600 0.320 0.000 0.988 416 E CA 0.833 57.348 56.400 0.193 0.000 0.811 416 E CB -0.155 29.663 29.700 0.195 0.000 0.746 416 E HN 0.494 nan 8.360 nan 0.000 0.466 417 L N -0.569 120.798 121.223 0.241 0.000 2.425 417 L HA 0.121 4.303 4.340 -0.263 0.000 0.215 417 L C 2.497 179.441 176.870 0.123 0.000 1.065 417 L CA 0.023 54.986 54.840 0.204 0.000 0.842 417 L CB 0.010 42.150 42.059 0.134 0.000 1.033 417 L HN -0.094 nan 8.230 nan 0.000 0.474 418 R N 0.338 120.901 120.500 0.106 0.000 2.115 418 R HA -0.009 4.173 4.340 -0.263 0.000 0.226 418 R C 1.027 177.369 176.300 0.069 0.000 1.100 418 R CA 0.972 57.123 56.100 0.085 0.000 0.980 418 R CB 0.129 30.470 30.300 0.068 0.000 0.875 418 R HN 0.400 nan 8.270 nan 0.000 0.445 419 N N -0.726 118.011 118.700 0.062 0.000 2.211 419 N HA 0.055 4.637 4.740 -0.263 0.000 0.216 419 N C 0.193 175.745 175.510 0.070 0.000 1.240 419 N CA 0.265 53.337 53.050 0.036 0.000 0.895 419 N CB 0.843 39.319 38.487 -0.019 0.000 1.102 419 N HN 0.086 nan 8.380 nan 0.000 0.498 420 K N 0.650 121.135 120.400 0.141 0.000 2.478 420 K HA 0.235 4.397 4.320 -0.263 0.000 0.205 420 K C -0.167 176.732 176.600 0.499 0.000 1.033 420 K CA -0.381 56.050 56.287 0.239 0.000 1.091 420 K CB 1.047 33.568 32.500 0.034 0.000 0.844 420 K HN -0.089 nan 8.250 nan 0.000 0.507 421 L N 1.670 123.105 121.223 0.353 0.000 2.490 421 L HA 0.117 4.299 4.340 -0.263 0.000 0.274 421 L C -0.467 176.568 176.870 0.275 0.000 1.201 421 L CA 0.246 55.190 54.840 0.174 0.000 0.869 421 L CB 0.086 42.146 42.059 0.001 0.000 1.123 421 L HN 0.054 nan 8.230 nan 0.000 0.484 422 F N 4.953 124.894 119.950 -0.015 0.000 2.427 422 F HA 0.419 4.788 4.527 -0.263 0.000 0.346 422 F C -0.115 175.664 175.800 -0.035 0.000 1.120 422 F CA -0.420 57.593 58.000 0.023 0.000 1.033 422 F CB 0.753 39.742 39.000 -0.018 0.000 1.126 422 F HN 0.466 nan 8.300 nan 0.000 0.462 423 Q N 7.176 126.563 119.800 -0.688 0.000 2.235 423 Q HA 0.264 4.446 4.340 -0.263 0.000 0.256 423 Q C -1.929 173.588 176.000 -0.805 0.000 0.951 423 Q CA -1.778 53.644 55.803 -0.636 0.000 0.890 423 Q CB 1.649 29.844 28.738 -0.905 0.000 1.279 423 Q HN 0.427 nan 8.270 nan 0.000 0.444 424 P HA -0.155 nan 4.420 nan 0.000 0.215 424 P C 1.066 178.032 177.300 -0.557 0.000 1.157 424 P CA 1.792 64.511 63.100 -0.634 0.000 0.874 424 P CB 0.319 31.779 31.700 -0.399 0.000 0.790 425 T N -1.795 112.444 114.554 -0.525 0.000 2.896 425 T HA -0.029 4.163 4.350 -0.263 0.000 0.263 425 T C 0.912 175.141 174.700 -0.786 0.000 1.050 425 T CA 0.963 62.691 62.100 -0.619 0.000 1.140 425 T CB -0.463 68.008 68.868 -0.662 0.000 0.877 425 T HN 0.196 nan 8.240 nan 0.000 0.457 426 H N 0.446 119.246 119.070 -0.450 0.000 2.530 426 H HA 0.403 4.802 4.556 -0.263 0.000 0.342 426 H C 0.533 175.555 175.328 -0.509 0.000 1.312 426 H CA -0.401 55.449 56.048 -0.330 0.000 1.376 426 H CB 1.153 30.902 29.762 -0.022 0.000 1.692 426 H HN 0.064 nan 8.280 nan 0.000 0.622 427 K N 0.555 120.870 120.400 -0.142 0.000 2.358 427 K HA 0.226 4.388 4.320 -0.263 0.000 0.200 427 K C 0.611 177.408 176.600 0.328 0.000 1.030 427 K CA 0.129 56.359 56.287 -0.096 0.000 1.097 427 K CB 0.531 33.064 32.500 0.056 0.000 0.862 427 K HN 0.394 nan 8.250 nan 0.000 0.534 428 I N -2.513 118.189 120.570 0.220 0.000 2.863 428 I HA 0.369 4.381 4.170 -0.263 0.000 0.311 428 I C -0.675 175.674 176.117 0.387 0.000 1.026 428 I CA -1.079 60.427 61.300 0.343 0.000 1.077 428 I CB 1.347 39.448 38.000 0.167 0.000 1.262 428 I HN -0.096 nan 8.210 nan 0.000 0.461 429 H N 2.403 121.738 119.070 0.442 0.000 2.565 429 H HA 0.516 4.914 4.556 -0.263 0.000 0.231 429 H C 0.553 176.020 175.328 0.232 0.000 1.692 429 H CA -0.101 56.231 56.048 0.474 0.000 1.269 429 H CB 0.741 30.777 29.762 0.456 0.000 1.615 429 H HN 0.884 nan 8.280 nan 0.000 0.554 430 G N 0.741 109.666 108.800 0.208 0.000 4.596 430 G HA2 0.082 3.884 3.960 -0.263 0.000 0.276 430 G HA3 0.082 3.884 3.960 -0.263 0.000 0.276 430 G C -0.405 174.425 174.900 -0.118 0.000 1.013 430 G CA -0.193 44.914 45.100 0.012 0.000 0.778 430 G HN 0.183 nan 8.290 nan 0.000 0.389 431 F N 0.706 120.680 119.950 0.041 0.000 2.370 431 F HA 0.525 4.894 4.527 -0.262 0.000 0.319 431 F C 0.108 175.920 175.800 0.020 0.000 1.129 431 F CA -0.739 57.264 58.000 0.006 0.000 1.109 431 F CB 1.423 40.387 39.000 -0.059 0.000 1.262 431 F HN -0.102 nan 8.300 nan 0.000 0.534 432 D N 1.900 122.430 120.400 0.217 0.000 2.461 432 D HA 0.135 4.617 4.640 -0.263 0.000 0.240 432 D C 0.578 176.919 176.300 0.070 0.000 1.094 432 D CA -0.368 53.704 54.000 0.120 0.000 0.868 432 D CB 1.255 42.116 40.800 0.101 0.000 1.062 432 D HN 0.411 nan 8.370 nan 0.000 0.530 433 L N 4.759 125.989 121.223 0.012 0.000 2.131 433 L HA -0.017 4.165 4.340 -0.263 0.000 0.210 433 L C 1.915 178.699 176.870 -0.143 0.000 1.092 433 L CA 2.287 57.069 54.840 -0.097 0.000 0.759 433 L CB -0.550 41.385 42.059 -0.207 0.000 0.903 433 L HN 0.476 nan 8.230 nan 0.000 0.435 434 A N -0.537 122.252 122.820 -0.053 0.000 1.873 434 A HA -0.030 4.132 4.320 -0.263 0.000 0.215 434 A C 2.460 179.977 177.584 -0.111 0.000 1.186 434 A CA 1.635 53.625 52.037 -0.079 0.000 0.616 434 A CB -1.138 18.020 19.000 0.264 0.000 0.823 434 A HN 0.543 nan 8.150 nan 0.000 0.442 435 A N -0.078 122.737 122.820 -0.008 0.000 1.902 435 A HA -0.073 4.089 4.320 -0.263 0.000 0.217 435 A C 2.118 179.650 177.584 -0.086 0.000 1.181 435 A CA 1.493 53.518 52.037 -0.021 0.000 0.623 435 A CB -0.621 18.379 19.000 -0.001 0.000 0.818 435 A HN 0.494 nan 8.150 nan 0.000 0.443 436 I N 0.028 120.570 120.570 -0.046 0.000 2.163 436 I HA -0.329 3.683 4.170 -0.263 0.000 0.243 436 I C 2.323 178.447 176.117 0.012 0.000 1.085 436 I CA 1.760 63.088 61.300 0.047 0.000 1.347 436 I CB -0.616 37.450 38.000 0.110 0.000 1.044 436 I HN 0.463 nan 8.210 nan 0.000 0.408 437 N N 0.677 119.266 118.700 -0.184 0.000 2.061 437 N HA -0.201 4.381 4.740 -0.263 0.000 0.193 437 N C 1.971 177.392 175.510 -0.148 0.000 1.030 437 N CA 1.136 53.999 53.050 -0.313 0.000 0.856 437 N CB -0.137 37.676 38.487 -1.125 0.000 1.023 437 N HN 0.268 nan 8.380 nan 0.000 0.424 438 L N 0.666 121.812 121.223 -0.128 0.000 2.017 438 L HA -0.215 3.967 4.340 -0.263 0.000 0.208 438 L C 2.655 179.519 176.870 -0.011 0.000 1.073 438 L CA 1.210 56.071 54.840 0.036 0.000 0.745 438 L CB -0.441 41.686 42.059 0.114 0.000 0.894 438 L HN 0.219 nan 8.230 nan 0.000 0.432 439 Q N 0.192 119.914 119.800 -0.131 0.000 2.124 439 Q HA -0.246 3.937 4.340 -0.263 0.000 0.202 439 Q C 2.170 178.164 176.000 -0.010 0.000 0.977 439 Q CA 1.529 57.157 55.803 -0.293 0.000 0.850 439 Q CB -0.073 28.112 28.738 -0.922 0.000 0.901 439 Q HN 0.096 nan 8.270 nan 0.000 0.429 440 R N -1.098 119.508 120.500 0.176 0.000 2.189 440 R HA -0.005 4.178 4.340 -0.263 0.000 0.223 440 R C 1.949 178.408 176.300 0.266 0.000 1.092 440 R CA 1.202 57.591 56.100 0.481 0.000 0.989 440 R CB -0.847 29.785 30.300 0.552 0.000 0.876 440 R HN 0.395 nan 8.270 nan 0.000 0.457 441 C N -0.356 118.872 119.300 -0.120 0.000 2.453 441 C HA 0.010 4.312 4.460 -0.263 0.000 0.277 441 C C 2.421 177.360 174.990 -0.084 0.000 1.262 441 C CA 0.836 59.532 59.018 -0.536 0.000 1.718 441 C CB -0.676 26.852 27.740 -0.354 0.000 2.031 441 C HN 0.519 nan 8.230 nan 0.000 0.480 442 R N 0.611 121.176 120.500 0.108 0.000 2.081 442 R HA -0.148 4.034 4.340 -0.263 0.000 0.235 442 R C 1.877 178.346 176.300 0.282 0.000 1.131 442 R CA 1.855 58.098 56.100 0.238 0.000 0.960 442 R CB -0.513 29.994 30.300 0.345 0.000 0.856 442 R HN 0.523 nan 8.270 nan 0.000 0.436 443 D N 0.266 120.905 120.400 0.397 0.000 2.117 443 D HA -0.172 4.310 4.640 -0.263 0.000 0.197 443 D C 1.338 177.868 176.300 0.384 0.000 0.987 443 D CA 1.301 55.558 54.000 0.429 0.000 0.829 443 D CB -0.101 41.096 40.800 0.661 0.000 0.961 443 D HN 0.376 nan 8.370 nan 0.000 0.460 444 H N -0.990 118.225 119.070 0.241 0.000 2.553 444 H HA 0.195 4.593 4.556 -0.263 0.000 0.269 444 H C 0.944 176.263 175.328 -0.014 0.000 1.011 444 H CA 0.348 56.522 56.048 0.210 0.000 1.150 444 H CB 0.038 30.027 29.762 0.378 0.000 1.339 444 H HN 0.270 nan 8.280 nan 0.000 0.604 445 G N 1.825 110.559 108.800 -0.110 0.000 2.323 445 G HA2 -0.283 3.519 3.960 -0.263 0.000 0.292 445 G HA3 -0.283 3.519 3.960 -0.263 0.000 0.292 445 G C 0.286 175.048 174.900 -0.231 0.000 1.040 445 G CA -0.066 44.671 45.100 -0.606 0.000 0.942 445 G HN 0.165 nan 8.290 nan 0.000 0.506 446 M N -0.180 119.398 119.600 -0.037 0.000 2.238 446 M HA 0.234 4.556 4.480 -0.263 0.000 0.347 446 M C -1.672 174.699 176.300 0.119 0.000 1.173 446 M CA -1.892 53.454 55.300 0.076 0.000 1.147 446 M CB 0.161 32.747 32.600 -0.024 0.000 1.547 446 M HN -0.021 nan 8.290 nan 0.000 0.455 447 P HA 0.179 nan 4.420 nan 0.000 0.272 447 P C 0.145 177.489 177.300 0.072 0.000 1.240 447 P CA -0.210 62.877 63.100 -0.022 0.000 0.791 447 P CB 0.486 31.949 31.700 -0.395 0.000 0.978 448 G N -0.167 108.616 108.800 -0.028 0.000 2.651 448 G HA2 -0.040 3.762 3.960 -0.263 0.000 0.260 448 G HA3 -0.040 3.762 3.960 -0.263 0.000 0.260 448 G C 0.344 175.340 174.900 0.161 0.000 1.216 448 G CA -0.120 45.014 45.100 0.056 0.000 0.913 448 G HN 0.476 nan 8.290 nan 0.000 0.535 449 Y N 0.527 120.863 120.300 0.060 0.000 2.102 449 Y HA -0.260 4.132 4.550 -0.263 0.000 0.280 449 Y C 2.586 178.543 175.900 0.095 0.000 1.178 449 Y CA 2.615 60.776 58.100 0.101 0.000 1.146 449 Y CB -0.072 38.377 38.460 -0.017 0.000 0.968 449 Y HN 0.441 nan 8.280 nan 0.000 0.504 450 N N -0.392 118.297 118.700 -0.018 0.000 2.309 450 N HA -0.130 4.453 4.740 -0.263 0.000 0.182 450 N C 1.956 177.385 175.510 -0.135 0.000 1.018 450 N CA 1.260 54.231 53.050 -0.131 0.000 0.876 450 N CB -0.304 38.170 38.487 -0.022 0.000 0.972 450 N HN 0.345 nan 8.380 nan 0.000 0.434 451 S N -0.380 115.213 115.700 -0.178 0.000 2.368 451 S HA -0.084 4.228 4.470 -0.263 0.000 0.225 451 S C 1.568 175.958 174.600 -0.350 0.000 1.030 451 S CA 0.788 58.799 58.200 -0.314 0.000 0.999 451 S CB -0.240 62.657 63.200 -0.505 0.000 0.844 451 S HN 0.508 nan 8.310 nan 0.000 0.459 452 W N 1.661 122.943 121.300 -0.031 0.000 2.476 452 W HA 0.102 4.605 4.660 -0.262 0.000 0.281 452 W C 2.492 179.022 176.519 0.018 0.000 1.230 452 W CA -0.242 57.111 57.345 0.014 0.000 1.287 452 W CB -0.021 29.425 29.460 -0.024 0.000 1.108 452 W HN 0.067 nan 8.180 nan 0.000 0.567 453 R N 0.072 120.580 120.500 0.014 0.000 2.073 453 R HA -0.071 4.111 4.340 -0.263 0.000 0.234 453 R C 2.372 178.695 176.300 0.039 0.000 1.134 453 R CA 1.588 57.649 56.100 -0.065 0.000 0.952 453 R CB -1.561 28.578 30.300 -0.269 0.000 0.850 453 R HN 0.332 nan 8.270 nan 0.000 0.433 454 G N 0.379 109.191 108.800 0.021 0.000 2.418 454 G HA2 -0.294 3.508 3.960 -0.263 0.000 0.217 454 G HA3 -0.294 3.508 3.960 -0.263 0.000 0.217 454 G C 1.391 176.350 174.900 0.099 0.000 1.158 454 G CA 0.438 45.559 45.100 0.036 0.000 0.771 454 G HN 0.308 nan 8.290 nan 0.000 0.545 455 F N 1.127 121.080 119.950 0.005 0.000 2.161 455 F HA -0.122 4.247 4.527 -0.264 0.000 0.300 455 F C 2.123 177.990 175.800 0.112 0.000 1.089 455 F CA 1.215 59.256 58.000 0.068 0.000 1.282 455 F CB -0.170 38.932 39.000 0.170 0.000 1.010 455 F HN 0.151 nan 8.300 nan 0.000 0.485 456 c N 1.008 119.733 118.600 0.209 0.000 2.613 456 c HA 0.401 4.813 4.570 -0.263 0.000 0.273 456 c C 1.692 175.848 174.090 0.109 0.000 1.304 456 c CA 0.506 56.908 56.329 0.122 0.000 1.702 456 c CB -1.454 41.171 42.510 0.192 0.000 1.792 456 c HN 0.871 nan 8.230 nan 0.000 0.588 457 G N 1.220 110.051 108.800 0.051 0.000 2.221 457 G HA2 -0.243 3.559 3.960 -0.263 0.000 0.265 457 G HA3 -0.243 3.559 3.960 -0.263 0.000 0.265 457 G C -0.171 174.759 174.900 0.049 0.000 1.041 457 G CA 0.147 45.269 45.100 0.037 0.000 0.807 457 G HN 0.557 nan 8.290 nan 0.000 0.502 458 L N 0.471 121.724 121.223 0.050 0.000 2.334 458 L HA 0.656 4.838 4.340 -0.263 0.000 0.270 458 L C 1.395 178.272 176.870 0.012 0.000 1.018 458 L CA -0.609 54.254 54.840 0.038 0.000 0.811 458 L CB 1.663 43.748 42.059 0.043 0.000 1.271 458 L HN 0.369 nan 8.230 nan 0.000 0.443 459 S N 0.749 116.458 115.700 0.015 0.000 2.569 459 S HA 0.091 4.403 4.470 -0.263 0.000 0.274 459 S C -0.377 174.222 174.600 -0.002 0.000 1.353 459 S CA -0.476 57.731 58.200 0.012 0.000 1.023 459 S CB 0.365 63.579 63.200 0.023 0.000 0.876 459 S HN 0.609 nan 8.310 nan 0.000 0.540 460 Q N 1.633 121.434 119.800 0.003 0.000 2.464 460 Q HA 0.360 4.542 4.340 -0.263 0.000 0.256 460 Q C -2.577 173.445 176.000 0.036 0.000 1.020 460 Q CA -1.902 53.901 55.803 -0.001 0.000 0.716 460 Q CB 1.516 30.246 28.738 -0.014 0.000 1.230 460 Q HN 0.583 nan 8.270 nan 0.000 0.494 461 P HA -0.012 nan 4.420 nan 0.000 0.267 461 P C -0.383 176.959 177.300 0.070 0.000 1.205 461 P CA 0.044 63.190 63.100 0.077 0.000 0.765 461 P CB 1.214 32.978 31.700 0.107 0.000 0.828 462 K N 0.672 121.103 120.400 0.051 0.000 2.380 462 K HA 0.120 4.283 4.320 -0.263 0.000 0.198 462 K C 0.898 177.523 176.600 0.042 0.000 1.070 462 K CA 0.394 56.710 56.287 0.048 0.000 1.040 462 K CB 0.613 33.138 32.500 0.042 0.000 0.903 462 K HN 0.583 nan 8.250 nan 0.000 0.549 463 T N -2.162 112.413 114.554 0.035 0.000 2.932 463 T HA 0.297 4.490 4.350 -0.263 0.000 0.289 463 T C 1.058 175.770 174.700 0.019 0.000 1.039 463 T CA -0.876 61.240 62.100 0.026 0.000 1.024 463 T CB 1.882 70.764 68.868 0.024 0.000 1.090 463 T HN -0.076 nan 8.240 nan 0.000 0.496 464 L N 0.473 121.702 121.223 0.010 0.000 2.013 464 L HA -0.125 4.057 4.340 -0.263 0.000 0.212 464 L C 2.616 179.490 176.870 0.008 0.000 1.073 464 L CA 2.055 56.898 54.840 0.003 0.000 0.753 464 L CB -0.458 41.600 42.059 -0.001 0.000 0.890 464 L HN 0.841 nan 8.230 nan 0.000 0.432 465 K N 0.129 120.536 120.400 0.011 0.000 2.063 465 K HA -0.141 4.021 4.320 -0.263 0.000 0.208 465 K C 1.844 178.455 176.600 0.018 0.000 1.048 465 K CA 1.679 57.974 56.287 0.013 0.000 0.928 465 K CB -0.771 31.737 32.500 0.014 0.000 0.713 465 K HN 0.428 nan 8.250 nan 0.000 0.442 466 G N 0.423 109.237 108.800 0.023 0.000 2.408 466 G HA2 -0.211 3.591 3.960 -0.263 0.000 0.217 466 G HA3 -0.211 3.591 3.960 -0.263 0.000 0.217 466 G C 1.384 176.307 174.900 0.038 0.000 1.150 466 G CA 0.825 45.944 45.100 0.032 0.000 0.776 466 G HN 0.318 nan 8.290 nan 0.000 0.542 467 L N 0.406 121.648 121.223 0.032 0.000 2.141 467 L HA 0.044 4.226 4.340 -0.263 0.000 0.209 467 L C 2.875 179.753 176.870 0.013 0.000 1.094 467 L CA 1.578 56.434 54.840 0.027 0.000 0.763 467 L CB -0.455 41.604 42.059 -0.000 0.000 0.908 467 L HN 0.307 nan 8.230 nan 0.000 0.437 468 Q N -1.421 118.385 119.800 0.010 0.000 2.084 468 Q HA -0.171 4.011 4.340 -0.263 0.000 0.202 468 Q C 1.910 177.917 176.000 0.012 0.000 0.978 468 Q CA 2.145 57.951 55.803 0.006 0.000 0.844 468 Q CB -0.302 28.439 28.738 0.005 0.000 0.898 468 Q HN 0.523 nan 8.270 nan 0.000 0.426 469 T N 0.484 115.049 114.554 0.019 0.000 2.777 469 T HA -0.089 4.104 4.350 -0.263 0.000 0.266 469 T C 2.075 176.793 174.700 0.030 0.000 1.040 469 T CA 1.173 63.286 62.100 0.022 0.000 1.141 469 T CB -0.197 68.685 68.868 0.024 0.000 0.868 469 T HN 0.032 nan 8.240 nan 0.000 0.444 470 V N 1.185 121.126 119.914 0.044 0.000 2.307 470 V HA -0.047 3.915 4.120 -0.263 0.000 0.245 470 V C 2.319 178.443 176.094 0.050 0.000 1.045 470 V CA 1.224 63.562 62.300 0.063 0.000 1.024 470 V CB -0.542 31.349 31.823 0.112 0.000 0.651 470 V HN 0.304 nan 8.190 nan 0.000 0.449 471 L N -0.539 120.702 121.223 0.029 0.000 2.395 471 L HA 0.090 4.272 4.340 -0.263 0.000 0.218 471 L C 1.397 178.268 176.870 0.002 0.000 1.130 471 L CA 0.983 55.825 54.840 0.003 0.000 0.826 471 L CB -1.128 40.914 42.059 -0.028 0.000 0.941 471 L HN 0.384 nan 8.230 nan 0.000 0.451 472 K N 0.391 120.796 120.400 0.008 0.000 3.069 472 K HA -0.234 3.928 4.320 -0.263 0.000 0.267 472 K C 0.039 176.639 176.600 -0.001 0.000 1.082 472 K CA 0.596 56.886 56.287 0.005 0.000 0.782 472 K CB -1.318 31.186 32.500 0.006 0.000 1.230 472 K HN 0.327 nan 8.250 nan 0.000 0.488 473 N N 0.269 118.966 118.700 -0.005 0.000 2.572 473 N HA 0.152 4.734 4.740 -0.263 0.000 0.287 473 N C 0.172 175.678 175.510 -0.007 0.000 1.136 473 N CA -0.493 52.553 53.050 -0.008 0.000 0.900 473 N CB 1.293 39.772 38.487 -0.014 0.000 1.484 473 N HN -0.026 nan 8.380 nan 0.000 0.526 474 K N 2.304 122.702 120.400 -0.004 0.000 2.002 474 K HA 0.063 4.225 4.320 -0.263 0.000 0.209 474 K C 1.641 178.238 176.600 -0.004 0.000 1.048 474 K CA 1.237 57.523 56.287 -0.002 0.000 0.930 474 K CB 0.194 32.694 32.500 0.000 0.000 0.714 474 K HN 0.544 nan 8.250 nan 0.000 0.438 475 I N 0.891 121.459 120.570 -0.003 0.000 2.179 475 I HA -0.278 3.734 4.170 -0.263 0.000 0.242 475 I C 2.351 178.466 176.117 -0.003 0.000 1.088 475 I CA 0.693 61.992 61.300 -0.001 0.000 1.357 475 I CB -0.214 37.788 38.000 0.002 0.000 1.051 475 I HN 0.164 nan 8.210 nan 0.000 0.409 476 L N 1.329 122.548 121.223 -0.008 0.000 2.083 476 L HA -0.128 4.055 4.340 -0.263 0.000 0.209 476 L C 2.524 179.382 176.870 -0.020 0.000 1.083 476 L CA 2.074 56.906 54.840 -0.013 0.000 0.752 476 L CB -0.783 41.261 42.059 -0.024 0.000 0.899 476 L HN 0.173 nan 8.230 nan 0.000 0.433 477 A N -0.724 122.082 122.820 -0.023 0.000 1.972 477 A HA -0.245 3.917 4.320 -0.263 0.000 0.219 477 A C 2.467 180.041 177.584 -0.016 0.000 1.169 477 A CA 1.913 53.934 52.037 -0.028 0.000 0.635 477 A CB -0.575 18.414 19.000 -0.020 0.000 0.810 477 A HN 0.521 nan 8.150 nan 0.000 0.446 478 K N 0.250 120.645 120.400 -0.008 0.000 2.031 478 K HA -0.137 4.026 4.320 -0.263 0.000 0.205 478 K C 1.875 178.475 176.600 -0.001 0.000 1.049 478 K CA 1.540 57.824 56.287 -0.005 0.000 0.939 478 K CB -0.151 32.347 32.500 -0.003 0.000 0.717 478 K HN 0.563 nan 8.250 nan 0.000 0.438 479 K N 0.283 120.686 120.400 0.005 0.000 2.211 479 K HA -0.110 4.052 4.320 -0.263 0.000 0.203 479 K C 2.017 178.636 176.600 0.032 0.000 1.050 479 K CA 0.607 56.902 56.287 0.012 0.000 0.945 479 K CB -0.080 32.430 32.500 0.017 0.000 0.732 479 K HN 0.031 nan 8.250 nan 0.000 0.451 480 L N 1.085 122.333 121.223 0.042 0.000 2.027 480 L HA -0.024 4.158 4.340 -0.263 0.000 0.206 480 L C 2.252 179.195 176.870 0.121 0.000 1.074 480 L CA 1.610 56.511 54.840 0.101 0.000 0.745 480 L CB -0.399 41.663 42.059 0.004 0.000 0.898 480 L HN 0.185 nan 8.230 nan 0.000 0.433 481 M N -1.078 118.542 119.600 0.033 0.000 2.175 481 M HA -0.159 4.163 4.480 -0.263 0.000 0.264 481 M C 1.786 178.068 176.300 -0.029 0.000 1.063 481 M CA 1.219 56.519 55.300 0.000 0.000 1.119 481 M CB -1.175 31.411 32.600 -0.023 0.000 1.377 481 M HN 0.189 nan 8.290 nan 0.000 0.415 482 D N 0.225 120.611 120.400 -0.023 0.000 2.178 482 D HA -0.063 4.420 4.640 -0.263 0.000 0.201 482 D C 2.194 178.450 176.300 -0.074 0.000 0.980 482 D CA 1.005 54.977 54.000 -0.047 0.000 0.842 482 D CB 0.021 40.804 40.800 -0.030 0.000 0.948 482 D HN 0.325 nan 8.370 nan 0.000 0.472 483 L N -1.250 119.932 121.223 -0.068 0.000 2.202 483 L HA -0.040 4.142 4.340 -0.263 0.000 0.205 483 L C 1.709 178.404 176.870 -0.291 0.000 1.083 483 L CA 0.569 55.298 54.840 -0.185 0.000 0.790 483 L CB -0.033 41.885 42.059 -0.235 0.000 0.942 483 L HN 0.024 nan 8.230 nan 0.000 0.452 484 Y N -0.363 119.874 120.300 -0.105 0.000 2.497 484 Y HA 0.046 4.438 4.550 -0.263 0.000 0.265 484 Y C 1.004 176.748 175.900 -0.261 0.000 1.111 484 Y CA -0.421 57.605 58.100 -0.123 0.000 1.288 484 Y CB 0.382 38.791 38.460 -0.085 0.000 1.082 484 Y HN -0.028 nan 8.280 nan 0.000 0.536 485 K N 0.305 120.581 120.400 -0.207 0.000 3.281 485 K HA -0.264 3.898 4.320 -0.263 0.000 0.308 485 K C 0.091 176.406 176.600 -0.474 0.000 1.218 485 K CA 1.444 57.411 56.287 -0.533 0.000 0.923 485 K CB -2.261 29.441 32.500 -1.331 0.000 1.222 485 K HN 0.415 nan 8.250 nan 0.000 0.440 486 T N -2.139 112.322 114.554 -0.154 0.000 3.343 486 T HA 0.309 4.501 4.350 -0.263 0.000 0.383 486 T C -2.609 172.100 174.700 0.015 0.000 1.615 486 T CA -0.778 61.307 62.100 -0.025 0.000 1.153 486 T CB 1.732 70.657 68.868 0.095 0.000 1.434 486 T HN -0.294 nan 8.240 nan 0.000 0.476 487 P HA -0.043 nan 4.420 nan 0.000 0.217 487 P C 0.920 178.260 177.300 0.065 0.000 1.148 487 P CA 1.060 64.178 63.100 0.031 0.000 0.828 487 P CB 0.132 31.885 31.700 0.089 0.000 0.783 488 D N -1.318 119.120 120.400 0.064 0.000 2.218 488 D HA -0.117 4.365 4.640 -0.263 0.000 0.204 488 D C 1.231 177.541 176.300 0.018 0.000 0.976 488 D CA 1.028 55.056 54.000 0.047 0.000 0.853 488 D CB -0.654 40.171 40.800 0.041 0.000 0.939 488 D HN 0.190 nan 8.370 nan 0.000 0.481 489 N N -0.111 118.602 118.700 0.022 0.000 2.353 489 N HA 0.108 4.691 4.740 -0.263 0.000 0.185 489 N C 0.314 175.774 175.510 -0.083 0.000 1.098 489 N CA -0.086 52.985 53.050 0.035 0.000 0.872 489 N CB 0.487 39.079 38.487 0.175 0.000 0.970 489 N HN 0.233 nan 8.380 nan 0.000 0.467 490 I N 1.961 122.316 120.570 -0.359 0.000 2.662 490 I HA -0.075 3.937 4.170 -0.263 0.000 0.285 490 I C 0.195 176.115 176.117 -0.329 0.000 1.161 490 I CA 0.121 60.902 61.300 -0.865 0.000 1.415 490 I CB 0.235 37.793 38.000 -0.736 0.000 1.385 490 I HN -0.076 nan 8.210 nan 0.000 0.552 491 D N 5.914 126.175 120.400 -0.231 0.000 2.488 491 D HA -0.080 4.403 4.640 -0.263 0.000 0.238 491 D C 1.147 177.482 176.300 0.059 0.000 1.138 491 D CA 0.082 54.104 54.000 0.038 0.000 0.873 491 D CB 1.417 42.320 40.800 0.171 0.000 1.183 491 D HN 0.446 nan 8.370 nan 0.000 0.458 492 I N 3.023 123.668 120.570 0.125 0.000 2.151 492 I HA -0.242 3.770 4.170 -0.263 0.000 0.243 492 I C 1.922 178.124 176.117 0.141 0.000 1.080 492 I CA 1.395 62.792 61.300 0.161 0.000 1.339 492 I CB -0.299 37.749 38.000 0.080 0.000 1.039 492 I HN 0.649 nan 8.210 nan 0.000 0.409 493 W N 0.838 122.136 121.300 -0.002 0.000 2.317 493 W HA -0.254 4.247 4.660 -0.264 0.000 0.318 493 W C 2.419 178.974 176.519 0.060 0.000 1.227 493 W CA 2.166 59.546 57.345 0.058 0.000 1.269 493 W CB -0.469 29.051 29.460 0.100 0.000 1.155 493 W HN 0.158 nan 8.180 nan 0.000 0.484 494 I N 0.604 121.131 120.570 -0.072 0.000 2.617 494 I HA -0.072 3.941 4.170 -0.263 0.000 0.256 494 I C 2.216 178.154 176.117 -0.299 0.000 1.167 494 I CA 1.645 62.731 61.300 -0.358 0.000 1.469 494 I CB -1.229 36.736 38.000 -0.058 0.000 1.098 494 I HN 0.197 nan 8.210 nan 0.000 0.436 495 G N 0.219 108.882 108.800 -0.228 0.000 2.404 495 G HA2 -0.188 3.614 3.960 -0.263 0.000 0.215 495 G HA3 -0.188 3.614 3.960 -0.263 0.000 0.215 495 G C 1.618 176.430 174.900 -0.147 0.000 1.174 495 G CA 0.681 45.549 45.100 -0.387 0.000 0.780 495 G HN 0.472 nan 8.290 nan 0.000 0.537 496 G N 0.594 109.414 108.800 0.033 0.000 2.422 496 G HA2 -0.171 3.631 3.960 -0.263 0.000 0.218 496 G HA3 -0.171 3.631 3.960 -0.263 0.000 0.218 496 G C 1.596 176.471 174.900 -0.043 0.000 1.140 496 G CA 0.958 46.103 45.100 0.075 0.000 0.775 496 G HN 0.514 nan 8.290 nan 0.000 0.545 497 N N 0.302 118.893 118.700 -0.182 0.000 2.463 497 N HA 0.224 4.806 4.740 -0.263 0.000 0.181 497 N C 2.033 177.445 175.510 -0.164 0.000 1.078 497 N CA 0.553 53.483 53.050 -0.199 0.000 0.902 497 N CB 0.131 38.383 38.487 -0.392 0.000 0.970 497 N HN 0.309 nan 8.380 nan 0.000 0.451 498 A N 0.415 123.132 122.820 -0.171 0.000 2.169 498 A HA 0.045 4.207 4.320 -0.263 0.000 0.212 498 A C 0.565 178.102 177.584 -0.078 0.000 1.153 498 A CA 0.258 52.213 52.037 -0.137 0.000 0.756 498 A CB 0.062 18.953 19.000 -0.181 0.000 0.813 498 A HN 0.226 nan 8.150 nan 0.000 0.471 499 E N 1.049 121.224 120.200 -0.042 0.000 2.373 499 E HA 0.254 4.446 4.350 -0.263 0.000 0.267 499 E C -2.407 174.190 176.600 -0.005 0.000 1.032 499 E CA -1.941 54.462 56.400 0.005 0.000 0.889 499 E CB 0.225 29.960 29.700 0.059 0.000 0.984 499 E HN 0.202 nan 8.360 nan 0.000 0.425 500 P HA -0.062 nan 4.420 nan 0.000 0.268 500 P C -0.569 176.729 177.300 -0.002 0.000 1.208 500 P CA 0.408 63.507 63.100 -0.002 0.000 0.777 500 P CB 0.486 32.188 31.700 0.004 0.000 0.875 501 M N 1.210 120.806 119.600 -0.008 0.000 2.242 501 M HA 0.173 4.495 4.480 -0.263 0.000 0.344 501 M C 0.421 176.716 176.300 -0.010 0.000 1.140 501 M CA -0.604 54.687 55.300 -0.016 0.000 1.160 501 M CB 0.498 33.088 32.600 -0.017 0.000 1.491 501 M HN 0.133 nan 8.290 nan 0.000 0.459 502 V N -0.285 119.622 119.914 -0.012 0.000 3.133 502 V HA 0.249 4.211 4.120 -0.263 0.000 0.305 502 V C 0.207 176.295 176.094 -0.010 0.000 1.084 502 V CA -0.927 61.372 62.300 -0.000 0.000 1.089 502 V CB 0.621 32.452 31.823 0.013 0.000 1.073 502 V HN 0.900 nan 8.190 nan 0.000 0.477 503 E N 2.037 122.233 120.200 -0.005 0.000 2.652 503 E HA 0.008 4.201 4.350 -0.263 0.000 0.255 503 E C 0.557 177.144 176.600 -0.021 0.000 0.952 503 E CA 0.411 56.804 56.400 -0.011 0.000 0.947 503 E CB 0.052 29.748 29.700 -0.007 0.000 0.912 503 E HN 0.686 nan 8.360 nan 0.000 0.489 504 R N 1.052 121.535 120.500 -0.029 0.000 3.847 504 R HA -0.211 3.971 4.340 -0.263 0.000 0.304 504 R C 0.185 176.449 176.300 -0.060 0.000 1.203 504 R CA 0.874 56.948 56.100 -0.044 0.000 0.835 504 R CB -2.056 28.221 30.300 -0.039 0.000 1.253 504 R HN 0.640 nan 8.270 nan 0.000 0.516 505 G N -1.027 107.741 108.800 -0.053 0.000 3.016 505 G HA2 0.597 4.400 3.960 -0.263 0.000 0.270 505 G HA3 0.597 4.400 3.960 -0.263 0.000 0.270 505 G C 0.392 175.256 174.900 -0.059 0.000 1.352 505 G CA -0.550 44.509 45.100 -0.068 0.000 1.060 505 G HN 0.035 nan 8.290 nan 0.000 0.538 506 R N -0.802 119.657 120.500 -0.068 0.000 2.566 506 R HA 0.264 4.446 4.340 -0.263 0.000 0.388 506 R C -0.176 176.046 176.300 -0.130 0.000 0.989 506 R CA -0.014 56.074 56.100 -0.020 0.000 1.164 506 R CB 0.403 30.807 30.300 0.174 0.000 1.459 506 R HN 0.566 nan 8.270 nan 0.000 0.553 507 V N -3.925 115.876 119.914 -0.188 0.000 3.114 507 V HA 0.905 4.867 4.120 -0.263 0.000 0.308 507 V C 0.339 176.368 176.094 -0.107 0.000 1.168 507 V CA -1.014 61.153 62.300 -0.221 0.000 1.015 507 V CB 1.758 33.334 31.823 -0.412 0.000 1.050 507 V HN 0.053 nan 8.190 nan 0.000 0.433 508 G N 0.849 109.608 108.800 -0.067 0.000 2.553 508 G HA2 0.535 4.337 3.960 -0.263 0.000 0.278 508 G HA3 0.535 4.337 3.960 -0.263 0.000 0.278 508 G C -1.803 173.100 174.900 0.006 0.000 1.349 508 G CA -0.757 44.334 45.100 -0.015 0.000 1.037 508 G HN 0.653 nan 8.290 nan 0.000 0.508 509 P HA -0.099 nan 4.420 nan 0.000 0.214 509 P C 2.144 179.485 177.300 0.070 0.000 1.163 509 P CA 0.473 63.623 63.100 0.084 0.000 0.883 509 P CB 0.069 31.825 31.700 0.093 0.000 0.788 510 L N -1.087 120.173 121.223 0.061 0.000 1.989 510 L HA -0.157 4.025 4.340 -0.263 0.000 0.211 510 L C 2.144 179.012 176.870 -0.003 0.000 1.071 510 L CA 1.971 56.842 54.840 0.051 0.000 0.749 510 L CB -1.569 40.538 42.059 0.080 0.000 0.890 510 L HN -0.153 nan 8.230 nan 0.000 0.431 511 L N -0.111 121.103 121.223 -0.015 0.000 2.083 511 L HA -0.123 4.059 4.340 -0.263 0.000 0.209 511 L C 2.645 179.446 176.870 -0.115 0.000 1.083 511 L CA 1.944 56.749 54.840 -0.059 0.000 0.752 511 L CB -1.499 40.517 42.059 -0.072 0.000 0.899 511 L HN 0.394 nan 8.230 nan 0.000 0.433 512 A N -1.712 121.039 122.820 -0.115 0.000 1.933 512 A HA -0.281 3.881 4.320 -0.263 0.000 0.218 512 A C 2.585 179.907 177.584 -0.437 0.000 1.175 512 A CA 1.710 53.661 52.037 -0.143 0.000 0.628 512 A CB -1.353 17.657 19.000 0.016 0.000 0.814 512 A HN 0.604 nan 8.150 nan 0.000 0.444 513 c N -0.422 117.866 118.600 -0.520 0.000 2.462 513 c HA 0.011 4.423 4.570 -0.263 0.000 0.278 513 c C 2.577 176.274 174.090 -0.655 0.000 1.253 513 c CA 1.145 56.796 56.329 -1.130 0.000 1.713 513 c CB -1.503 40.671 42.510 -0.560 0.000 2.049 513 c HN 0.570 nan 8.230 nan 0.000 0.477 514 L N 0.530 121.637 121.223 -0.192 0.000 2.046 514 L HA -0.118 4.064 4.340 -0.263 0.000 0.208 514 L C 2.717 179.676 176.870 0.149 0.000 1.077 514 L CA 1.499 56.388 54.840 0.080 0.000 0.747 514 L CB -0.678 41.392 42.059 0.018 0.000 0.896 514 L HN 0.416 nan 8.230 nan 0.000 0.432 515 L N -0.581 120.674 121.223 0.055 0.000 2.023 515 L HA -0.079 4.103 4.340 -0.263 0.000 0.205 515 L C 2.754 179.777 176.870 0.255 0.000 1.073 515 L CA 1.339 56.311 54.840 0.221 0.000 0.745 515 L CB -1.215 40.921 42.059 0.129 0.000 0.900 515 L HN 0.274 nan 8.230 nan 0.000 0.435 516 G N -0.088 108.722 108.800 0.017 0.000 2.491 516 G HA2 -0.274 3.529 3.960 -0.263 0.000 0.218 516 G HA3 -0.274 3.529 3.960 -0.263 0.000 0.218 516 G C 1.727 176.734 174.900 0.178 0.000 1.180 516 G CA 0.715 45.875 45.100 0.100 0.000 0.774 516 G HN 0.245 nan 8.290 nan 0.000 0.562 517 R N -0.362 120.150 120.500 0.020 0.000 2.080 517 R HA -0.127 4.055 4.340 -0.263 0.000 0.236 517 R C 2.700 179.090 176.300 0.150 0.000 1.137 517 R CA 1.699 57.848 56.100 0.082 0.000 0.943 517 R CB -0.501 29.750 30.300 -0.082 0.000 0.846 517 R HN 0.387 nan 8.270 nan 0.000 0.431 518 Q N 0.306 120.237 119.800 0.218 0.000 2.077 518 Q HA -0.177 4.005 4.340 -0.263 0.000 0.206 518 Q C 1.758 177.660 176.000 -0.162 0.000 0.989 518 Q CA 1.903 57.694 55.803 -0.019 0.000 0.853 518 Q CB -0.313 28.087 28.738 -0.563 0.000 0.907 518 Q HN 0.234 nan 8.270 nan 0.000 0.418 519 F N 0.478 120.460 119.950 0.053 0.000 2.234 519 F HA -0.128 4.241 4.527 -0.263 0.000 0.299 519 F C 2.475 178.442 175.800 0.277 0.000 1.087 519 F CA 1.490 59.593 58.000 0.171 0.000 1.340 519 F CB -0.480 38.558 39.000 0.063 0.000 1.031 519 F HN 0.282 nan 8.300 nan 0.000 0.500 520 Q N 0.628 120.644 119.800 0.360 0.000 2.119 520 Q HA -0.214 3.968 4.340 -0.263 0.000 0.201 520 Q C 1.932 178.024 176.000 0.153 0.000 0.972 520 Q CA 1.580 57.540 55.803 0.262 0.000 0.847 520 Q CB -0.201 28.671 28.738 0.222 0.000 0.903 520 Q HN 0.504 nan 8.270 nan 0.000 0.433 521 Q N 0.456 120.336 119.800 0.133 0.000 2.046 521 Q HA -0.085 4.097 4.340 -0.263 0.000 0.200 521 Q C 2.278 178.343 176.000 0.109 0.000 0.975 521 Q CA 1.611 57.474 55.803 0.101 0.000 0.836 521 Q CB -0.206 28.593 28.738 0.101 0.000 0.896 521 Q HN 0.615 nan 8.270 nan 0.000 0.428 522 I N -1.578 119.052 120.570 0.101 0.000 2.756 522 I HA -0.137 3.875 4.170 -0.263 0.000 0.262 522 I C 2.281 178.488 176.117 0.150 0.000 1.225 522 I CA 1.047 62.438 61.300 0.153 0.000 1.472 522 I CB -0.305 37.769 38.000 0.124 0.000 1.094 522 I HN 0.103 nan 8.210 nan 0.000 0.454 523 R N 1.700 122.157 120.500 -0.071 0.000 2.064 523 R HA -0.093 4.089 4.340 -0.263 0.000 0.221 523 R C 1.570 177.652 176.300 -0.363 0.000 1.136 523 R CA 1.714 57.397 56.100 -0.696 0.000 0.980 523 R CB -0.248 29.344 30.300 -1.180 0.000 0.876 523 R HN 0.298 nan 8.270 nan 0.000 0.437 524 D N -0.344 120.002 120.400 -0.089 0.000 2.264 524 D HA -0.052 4.430 4.640 -0.263 0.000 0.208 524 D C 1.369 177.802 176.300 0.222 0.000 0.966 524 D CA 1.273 55.330 54.000 0.095 0.000 0.864 524 D CB -0.219 40.618 40.800 0.062 0.000 0.933 524 D HN 0.500 nan 8.370 nan 0.000 0.499 525 G N -0.480 108.470 108.800 0.250 0.000 3.189 525 G HA2 -0.051 3.751 3.960 -0.263 0.000 0.225 525 G HA3 -0.051 3.751 3.960 -0.263 0.000 0.225 525 G C 0.032 175.278 174.900 0.577 0.000 1.159 525 G CA -0.253 45.080 45.100 0.387 0.000 0.763 525 G HN 0.006 nan 8.290 nan 0.000 0.549 526 D N 0.290 120.958 120.400 0.446 0.000 2.359 526 D HA 0.189 4.671 4.640 -0.263 0.000 0.230 526 D C 1.454 177.663 176.300 -0.151 0.000 1.118 526 D CA -0.684 53.467 54.000 0.250 0.000 0.844 526 D CB 1.109 42.160 40.800 0.418 0.000 1.059 526 D HN 0.105 nan 8.370 nan 0.000 0.493 527 R N 2.844 122.919 120.500 -0.707 0.000 2.237 527 R HA -0.034 4.149 4.340 -0.263 0.000 0.219 527 R C 0.595 176.346 176.300 -0.915 0.000 1.080 527 R CA 1.079 56.370 56.100 -1.347 0.000 0.995 527 R CB -0.025 29.500 30.300 -1.292 0.000 0.875 527 R HN 0.375 nan 8.270 nan 0.000 0.462 528 F N -0.530 119.277 119.950 -0.239 0.000 2.647 528 F HA 0.178 4.545 4.527 -0.267 0.000 0.300 528 F C 0.364 176.206 175.800 0.069 0.000 1.106 528 F CA -0.870 57.065 58.000 -0.108 0.000 1.313 528 F CB 0.148 39.061 39.000 -0.145 0.000 1.007 528 F HN 0.090 nan 8.300 nan 0.000 0.536 529 W N 2.857 124.178 121.300 0.035 0.000 2.231 529 W HA -0.144 4.375 4.660 -0.236 0.000 0.341 529 W C 1.326 177.933 176.519 0.146 0.000 1.298 529 W CA -0.507 56.875 57.345 0.061 0.000 1.266 529 W CB 0.448 29.840 29.460 -0.114 0.000 1.172 529 W HN 0.490 nan 8.180 nan 0.000 0.568 530 W N 4.217 125.160 121.300 -0.595 0.000 2.364 530 W HA -0.182 4.355 4.660 -0.205 0.000 0.281 530 W C 0.710 177.228 176.519 -0.001 0.000 1.219 530 W CA 1.455 58.725 57.345 -0.125 0.000 1.220 530 W CB -0.685 28.606 29.460 -0.282 0.000 1.127 530 W HN 0.467 nan 8.180 nan 0.000 0.556 531 E N 0.666 120.246 120.200 -1.032 0.000 2.478 531 E HA -0.085 4.107 4.350 -0.263 0.000 0.194 531 E C 0.210 176.839 176.600 0.049 0.000 1.045 531 E CA -0.206 55.781 56.400 -0.689 0.000 0.868 531 E CB -0.297 28.921 29.700 -0.802 0.000 0.885 531 E HN 0.012 nan 8.360 nan 0.000 0.505 532 N N 2.606 121.431 118.700 0.209 0.000 2.429 532 N HA 0.009 4.591 4.740 -0.263 0.000 0.271 532 N C -2.627 172.946 175.510 0.104 0.000 1.272 532 N CA -1.611 51.600 53.050 0.268 0.000 0.921 532 N CB 0.466 39.077 38.487 0.207 0.000 1.128 532 N HN -0.231 nan 8.380 nan 0.000 0.481 533 P HA 0.012 nan 4.420 nan 0.000 0.259 533 P C 0.724 178.025 177.300 0.003 0.000 1.163 533 P CA 0.997 64.115 63.100 0.031 0.000 0.760 533 P CB 0.286 31.994 31.700 0.014 0.000 0.762 534 G N 1.388 110.188 108.800 0.000 0.000 2.279 534 G HA2 -0.298 3.504 3.960 -0.263 0.000 0.223 534 G HA3 -0.298 3.504 3.960 -0.263 0.000 0.223 534 G C 1.025 175.889 174.900 -0.060 0.000 1.015 534 G CA 0.141 45.221 45.100 -0.033 0.000 0.621 534 G HN 0.387 nan 8.290 nan 0.000 0.506 535 V N 0.128 120.009 119.914 -0.055 0.000 2.307 535 V HA 0.263 4.225 4.120 -0.263 0.000 0.245 535 V C 1.356 177.272 176.094 -0.297 0.000 1.045 535 V CA 2.093 64.304 62.300 -0.149 0.000 1.024 535 V CB -0.427 31.345 31.823 -0.084 0.000 0.651 535 V HN 0.322 nan 8.190 nan 0.000 0.449 536 F N -0.924 119.058 119.950 0.052 0.000 2.631 536 F HA 0.522 4.927 4.527 -0.203 0.000 0.328 536 F C 0.605 176.381 175.800 -0.040 0.000 1.067 536 F CA -0.723 57.289 58.000 0.019 0.000 0.969 536 F CB 1.546 40.604 39.000 0.096 0.000 1.332 536 F HN -0.113 nan 8.300 nan 0.000 0.490 537 T N -2.738 111.874 114.554 0.097 0.000 2.902 537 T HA 0.279 4.471 4.350 -0.263 0.000 0.280 537 T C 0.759 175.465 174.700 0.011 0.000 0.992 537 T CA -0.538 61.565 62.100 0.005 0.000 1.015 537 T CB 1.371 70.195 68.868 -0.072 0.000 1.044 537 T HN 0.698 nan 8.240 nan 0.000 0.520 538 E N 0.208 120.410 120.200 0.003 0.000 2.097 538 E HA -0.163 4.030 4.350 -0.263 0.000 0.196 538 E C 2.113 178.707 176.600 -0.010 0.000 1.000 538 E CA 1.285 57.691 56.400 0.009 0.000 0.804 538 E CB -0.045 29.658 29.700 0.005 0.000 0.740 538 E HN 0.624 nan 8.360 nan 0.000 0.454 539 K N 0.281 120.654 120.400 -0.044 0.000 2.097 539 K HA -0.159 4.003 4.320 -0.263 0.000 0.205 539 K C 2.198 178.730 176.600 -0.113 0.000 1.050 539 K CA 1.098 57.348 56.287 -0.061 0.000 0.938 539 K CB 0.071 32.530 32.500 -0.069 0.000 0.718 539 K HN 0.127 nan 8.250 nan 0.000 0.442 540 Q N -0.133 119.534 119.800 -0.222 0.000 2.079 540 Q HA -0.098 4.084 4.340 -0.263 0.000 0.200 540 Q C 2.078 177.995 176.000 -0.139 0.000 0.974 540 Q CA 1.193 56.742 55.803 -0.424 0.000 0.840 540 Q CB 0.063 28.417 28.738 -0.640 0.000 0.898 540 Q HN 0.200 nan 8.270 nan 0.000 0.430 541 R N 0.652 121.138 120.500 -0.023 0.000 2.091 541 R HA -0.148 4.034 4.340 -0.263 0.000 0.238 541 R C 1.704 178.042 176.300 0.064 0.000 1.136 541 R CA 1.362 57.525 56.100 0.106 0.000 0.959 541 R CB -0.241 30.184 30.300 0.208 0.000 0.856 541 R HN 0.343 nan 8.270 nan 0.000 0.437 542 D N 0.130 120.547 120.400 0.028 0.000 2.149 542 D HA -0.107 4.375 4.640 -0.263 0.000 0.198 542 D C 1.822 178.102 176.300 -0.033 0.000 0.990 542 D CA 1.283 55.292 54.000 0.014 0.000 0.839 542 D CB -0.012 40.795 40.800 0.012 0.000 0.948 542 D HN 0.082 nan 8.370 nan 0.000 0.460 543 S N 0.145 115.825 115.700 -0.033 0.000 2.387 543 S HA -0.013 4.299 4.470 -0.263 0.000 0.226 543 S C 2.187 176.613 174.600 -0.290 0.000 1.026 543 S CA 0.320 58.489 58.200 -0.051 0.000 0.972 543 S CB 0.020 63.315 63.200 0.158 0.000 0.814 543 S HN 0.224 nan 8.310 nan 0.000 0.477 544 L N 1.131 122.101 121.223 -0.421 0.000 2.201 544 L HA -0.053 4.129 4.340 -0.263 0.000 0.212 544 L C 2.354 178.715 176.870 -0.847 0.000 1.105 544 L CA 0.900 55.130 54.840 -1.017 0.000 0.775 544 L CB -0.444 41.103 42.059 -0.853 0.000 0.913 544 L HN 0.281 nan 8.230 nan 0.000 0.440 545 Q N 0.022 119.573 119.800 -0.415 0.000 2.500 545 Q HA -0.157 4.025 4.340 -0.263 0.000 0.213 545 Q C 1.652 177.551 176.000 -0.169 0.000 0.974 545 Q CA 0.968 56.632 55.803 -0.231 0.000 0.918 545 Q CB 0.118 28.838 28.738 -0.030 0.000 0.980 545 Q HN 0.407 nan 8.270 nan 0.000 0.505 546 K N -0.756 119.514 120.400 -0.216 0.000 2.367 546 K HA 0.105 4.267 4.320 -0.263 0.000 0.194 546 K C -0.201 176.408 176.600 0.015 0.000 1.027 546 K CA -0.274 55.958 56.287 -0.092 0.000 1.075 546 K CB 0.402 32.856 32.500 -0.076 0.000 0.845 546 K HN 0.060 nan 8.250 nan 0.000 0.529 547 F N 1.583 121.499 119.950 -0.057 0.000 2.628 547 F HA -0.113 4.356 4.527 -0.096 0.000 0.346 547 F C 1.052 176.844 175.800 -0.014 0.000 1.188 547 F CA 0.074 58.075 58.000 0.002 0.000 1.376 547 F CB 0.558 39.580 39.000 0.037 0.000 1.104 547 F HN 0.006 nan 8.300 nan 0.000 0.616 548 S N 1.538 117.391 115.700 0.255 0.000 2.552 548 S HA 0.254 4.566 4.470 -0.263 0.000 0.272 548 S C -0.219 174.467 174.600 0.144 0.000 1.150 548 S CA -0.939 57.333 58.200 0.120 0.000 0.849 548 S CB 0.799 64.040 63.200 0.068 0.000 1.113 548 S HN 0.570 nan 8.310 nan 0.000 0.458 549 F N 2.195 122.113 119.950 -0.053 0.000 2.293 549 F HA 0.032 4.408 4.527 -0.252 0.000 0.300 549 F C 2.391 178.153 175.800 -0.063 0.000 1.086 549 F CA 1.919 59.885 58.000 -0.057 0.000 1.375 549 F CB -0.197 38.627 39.000 -0.293 0.000 1.045 549 F HN 0.682 nan 8.300 nan 0.000 0.516 550 S N 0.110 115.857 115.700 0.078 0.000 2.356 550 S HA -0.239 4.073 4.470 -0.263 0.000 0.223 550 S C 1.967 176.545 174.600 -0.036 0.000 1.032 550 S CA 1.377 59.591 58.200 0.023 0.000 1.005 550 S CB -0.392 62.815 63.200 0.011 0.000 0.867 550 S HN 0.260 nan 8.310 nan 0.000 0.449 551 R N 1.491 121.973 120.500 -0.030 0.000 2.091 551 R HA -0.010 4.172 4.340 -0.263 0.000 0.238 551 R C 2.138 178.354 176.300 -0.140 0.000 1.136 551 R CA 1.212 57.282 56.100 -0.050 0.000 0.959 551 R CB -1.091 29.209 30.300 0.000 0.000 0.856 551 R HN 0.400 nan 8.270 nan 0.000 0.437 552 L N 0.135 121.216 121.223 -0.237 0.000 2.043 552 L HA -0.138 4.044 4.340 -0.263 0.000 0.212 552 L C 2.061 178.713 176.870 -0.362 0.000 1.075 552 L CA 1.825 56.413 54.840 -0.419 0.000 0.752 552 L CB -0.279 41.359 42.059 -0.702 0.000 0.891 552 L HN 0.308 nan 8.230 nan 0.000 0.432 553 I N -1.796 118.592 120.570 -0.303 0.000 2.252 553 I HA -0.333 3.679 4.170 -0.263 0.000 0.245 553 I C 2.483 178.517 176.117 -0.138 0.000 1.102 553 I CA 1.105 62.291 61.300 -0.191 0.000 1.385 553 I CB -0.569 37.393 38.000 -0.064 0.000 1.064 553 I HN 0.366 nan 8.210 nan 0.000 0.414 554 c N 0.746 119.285 118.600 -0.103 0.000 2.425 554 c HA -0.159 4.254 4.570 -0.263 0.000 0.277 554 c C 2.210 176.241 174.090 -0.099 0.000 1.280 554 c CA 0.873 57.161 56.329 -0.068 0.000 1.744 554 c CB -0.956 41.533 42.510 -0.035 0.000 1.989 554 c HN 0.512 nan 8.230 nan 0.000 0.491 555 D N 0.162 120.479 120.400 -0.137 0.000 2.355 555 D HA 0.007 4.489 4.640 -0.263 0.000 0.218 555 D C 1.024 177.214 176.300 -0.184 0.000 1.004 555 D CA 0.752 54.665 54.000 -0.146 0.000 0.880 555 D CB -0.371 40.335 40.800 -0.157 0.000 0.911 555 D HN 0.598 nan 8.370 nan 0.000 0.528 556 N N 0.030 118.598 118.700 -0.219 0.000 2.240 556 N HA 0.028 4.611 4.740 -0.263 0.000 0.240 556 N C 0.018 175.353 175.510 -0.291 0.000 1.277 556 N CA 0.149 53.050 53.050 -0.249 0.000 0.873 556 N CB 1.844 40.177 38.487 -0.256 0.000 1.222 556 N HN 0.144 nan 8.380 nan 0.000 0.507 557 T N -3.276 111.093 114.554 -0.308 0.000 2.762 557 T HA 0.332 4.525 4.350 -0.263 0.000 0.301 557 T C -0.296 174.177 174.700 -0.378 0.000 1.299 557 T CA -0.486 61.400 62.100 -0.357 0.000 1.005 557 T CB 1.644 70.383 68.868 -0.215 0.000 1.377 557 T HN 0.037 nan 8.240 nan 0.000 0.504 558 H N -0.237 118.748 119.070 -0.142 0.000 2.507 558 H HA 0.410 4.810 4.556 -0.260 0.000 0.294 558 H C 0.253 175.543 175.328 -0.063 0.000 1.064 558 H CA -0.644 55.347 56.048 -0.095 0.000 1.138 558 H CB 0.122 29.815 29.762 -0.114 0.000 1.515 558 H HN 0.318 nan 8.280 nan 0.000 0.547 559 I N 1.649 122.228 120.570 0.015 0.000 2.529 559 I HA -0.021 3.991 4.170 -0.263 0.000 0.284 559 I C 1.435 177.605 176.117 0.087 0.000 1.082 559 I CA 0.472 61.797 61.300 0.042 0.000 1.406 559 I CB 1.124 39.156 38.000 0.053 0.000 1.405 559 I HN 0.276 nan 8.210 nan 0.000 0.548 560 T N 1.400 116.032 114.554 0.130 0.000 3.004 560 T HA 0.230 4.422 4.350 -0.263 0.000 0.266 560 T C 0.527 175.330 174.700 0.171 0.000 0.986 560 T CA -0.267 61.909 62.100 0.127 0.000 0.902 560 T CB 0.441 69.375 68.868 0.109 0.000 1.118 560 T HN 0.388 nan 8.240 nan 0.000 0.522 561 K N 2.482 123.043 120.400 0.268 0.000 2.413 561 K HA 0.664 4.826 4.320 -0.263 0.000 0.257 561 K C -0.802 176.089 176.600 0.485 0.000 0.946 561 K CA -0.563 55.940 56.287 0.360 0.000 0.823 561 K CB 2.631 35.411 32.500 0.467 0.000 1.109 561 K HN 0.304 nan 8.250 nan 0.000 0.427 562 V N -0.256 119.840 119.914 0.303 0.000 3.114 562 V HA 0.677 4.639 4.120 -0.263 0.000 0.308 562 V C -2.797 173.164 176.094 -0.221 0.000 1.168 562 V CA -2.488 59.887 62.300 0.125 0.000 1.015 562 V CB 2.393 34.264 31.823 0.079 0.000 1.050 562 V HN 0.487 nan 8.190 nan 0.000 0.433 563 P HA 0.312 nan 4.420 nan 0.000 0.279 563 P C 0.133 177.305 177.300 -0.213 0.000 1.252 563 P CA -0.306 62.458 63.100 -0.560 0.000 0.811 563 P CB 1.775 33.028 31.700 -0.745 0.000 1.035 564 L N 1.219 122.375 121.223 -0.112 0.000 2.131 564 L HA 0.018 4.200 4.340 -0.263 0.000 0.206 564 L C 1.314 178.303 176.870 0.197 0.000 1.087 564 L CA 1.460 56.344 54.840 0.073 0.000 0.767 564 L CB -1.461 40.690 42.059 0.153 0.000 0.917 564 L HN 0.467 nan 8.230 nan 0.000 0.441 565 H N -1.276 117.732 119.070 -0.102 0.000 2.539 565 H HA 0.348 4.748 4.556 -0.259 0.000 0.247 565 H C 1.008 176.279 175.328 -0.096 0.000 1.363 565 H CA 0.065 56.081 56.048 -0.054 0.000 1.371 565 H CB 0.880 30.624 29.762 -0.029 0.000 1.438 565 H HN 0.112 nan 8.280 nan 0.000 0.523 566 A N 2.286 125.067 122.820 -0.064 0.000 2.125 566 A HA -0.145 4.017 4.320 -0.263 0.000 0.219 566 A C 1.227 178.627 177.584 -0.306 0.000 1.156 566 A CA 1.116 53.011 52.037 -0.237 0.000 0.671 566 A CB -0.480 18.316 19.000 -0.341 0.000 0.794 566 A HN 0.473 nan 8.150 nan 0.000 0.459 567 F N 0.179 120.111 119.950 -0.030 0.000 2.569 567 F HA 0.072 4.437 4.527 -0.271 0.000 0.295 567 F C 1.599 177.381 175.800 -0.030 0.000 1.115 567 F CA 0.589 58.590 58.000 0.001 0.000 1.450 567 F CB -0.086 38.936 39.000 0.036 0.000 1.107 567 F HN 0.423 nan 8.300 nan 0.000 0.563 568 Q N 1.060 120.933 119.800 0.121 0.000 2.312 568 Q HA 0.591 4.773 4.340 -0.263 0.000 0.236 568 Q C -0.126 175.890 176.000 0.026 0.000 0.965 568 Q CA -0.791 55.035 55.803 0.039 0.000 0.894 568 Q CB 1.185 29.945 28.738 0.037 0.000 1.225 568 Q HN 0.094 nan 8.270 nan 0.000 0.478 569 A N 2.373 125.205 122.820 0.020 0.000 2.520 569 A HA 0.172 4.334 4.320 -0.263 0.000 0.245 569 A C -0.772 176.837 177.584 0.043 0.000 1.072 569 A CA -0.146 51.918 52.037 0.044 0.000 0.761 569 A CB -0.528 18.498 19.000 0.044 0.000 1.004 569 A HN 0.826 nan 8.150 nan 0.000 0.499 570 N N 2.078 120.823 118.700 0.075 0.000 2.346 570 N HA 0.284 4.867 4.740 -0.263 0.000 0.289 570 N C -1.316 174.357 175.510 0.273 0.000 1.027 570 N CA -0.686 52.420 53.050 0.094 0.000 0.864 570 N CB 1.478 39.911 38.487 -0.091 0.000 1.370 570 N HN 0.682 nan 8.380 nan 0.000 0.481 571 N N 1.522 120.376 118.700 0.257 0.000 2.456 571 N HA 0.129 4.711 4.740 -0.263 0.000 0.288 571 N C -1.271 174.406 175.510 0.279 0.000 1.059 571 N CA -0.186 53.011 53.050 0.244 0.000 0.946 571 N CB 1.464 40.045 38.487 0.156 0.000 1.150 571 N HN 0.495 nan 8.380 nan 0.000 0.479 572 Y N 3.215 123.478 120.300 -0.060 0.000 2.308 572 Y HA 0.333 4.724 4.550 -0.265 0.000 0.329 572 Y C -1.357 174.457 175.900 -0.144 0.000 1.111 572 Y CA -1.331 56.543 58.100 -0.377 0.000 1.179 572 Y CB 1.128 39.042 38.460 -0.909 0.000 1.201 572 Y HN 0.479 nan 8.280 nan 0.000 0.483 573 P HA 0.080 nan 4.420 nan 0.000 0.275 573 P C 0.664 177.747 177.300 -0.361 0.000 1.310 573 P CA 0.429 62.758 63.100 -1.284 0.000 0.904 573 P CB 0.174 30.925 31.700 -1.580 0.000 1.381 574 H N 2.051 121.001 119.070 -0.200 0.000 2.265 574 H HA -0.145 4.255 4.556 -0.261 0.000 0.293 574 H C 0.876 176.193 175.328 -0.018 0.000 1.089 574 H CA 2.287 58.285 56.048 -0.083 0.000 1.244 574 H CB -0.423 29.309 29.762 -0.050 0.000 1.355 574 H HN -0.066 nan 8.280 nan 0.000 0.485 575 D N -0.379 119.946 120.400 -0.125 0.000 2.324 575 D HA 0.008 4.491 4.640 -0.263 0.000 0.235 575 D C -0.555 175.623 176.300 -0.203 0.000 1.095 575 D CA 0.258 54.114 54.000 -0.241 0.000 0.871 575 D CB -0.232 40.492 40.800 -0.127 0.000 0.906 575 D HN 0.188 nan 8.370 nan 0.000 0.522 576 F N 0.688 120.499 119.950 -0.231 0.000 2.469 576 F HA 0.295 4.666 4.527 -0.260 0.000 0.332 576 F C 0.606 176.335 175.800 -0.119 0.000 1.103 576 F CA -1.302 56.616 58.000 -0.137 0.000 0.979 576 F CB 1.573 40.521 39.000 -0.087 0.000 1.137 576 F HN -0.306 nan 8.300 nan 0.000 0.463 577 V N -0.912 119.039 119.914 0.061 0.000 3.113 577 V HA 0.609 4.571 4.120 -0.263 0.000 0.316 577 V C -0.864 175.280 176.094 0.084 0.000 1.125 577 V CA -1.062 61.261 62.300 0.037 0.000 1.026 577 V CB 1.836 33.649 31.823 -0.015 0.000 1.080 577 V HN 0.649 nan 8.190 nan 0.000 0.444 578 D N 0.292 120.732 120.400 0.065 0.000 2.341 578 D HA 0.231 4.713 4.640 -0.263 0.000 0.245 578 D C 0.982 177.317 176.300 0.058 0.000 1.106 578 D CA 0.192 54.238 54.000 0.076 0.000 0.905 578 D CB 1.466 42.302 40.800 0.059 0.000 1.202 578 D HN 0.710 nan 8.370 nan 0.000 0.426 579 c N 1.463 120.101 118.600 0.063 0.000 2.403 579 c HA -0.141 4.271 4.570 -0.263 0.000 0.282 579 c C 2.574 176.680 174.090 0.027 0.000 1.297 579 c CA 0.953 57.307 56.329 0.042 0.000 1.785 579 c CB -1.194 41.339 42.510 0.039 0.000 1.963 579 c HN 0.676 nan 8.230 nan 0.000 0.507 580 S N 0.004 115.721 115.700 0.028 0.000 2.400 580 S HA -0.172 4.141 4.470 -0.263 0.000 0.232 580 S C 1.692 176.302 174.600 0.017 0.000 1.025 580 S CA 1.814 60.026 58.200 0.020 0.000 0.993 580 S CB -0.521 62.692 63.200 0.021 0.000 0.808 580 S HN 0.727 nan 8.310 nan 0.000 0.478 581 T N 1.728 116.293 114.554 0.018 0.000 3.118 581 T HA 0.109 4.301 4.350 -0.263 0.000 0.260 581 T C 0.475 175.183 174.700 0.013 0.000 1.139 581 T CA 0.350 62.458 62.100 0.013 0.000 1.085 581 T CB -0.092 68.781 68.868 0.009 0.000 0.934 581 T HN 0.122 nan 8.240 nan 0.000 0.518 582 V N 2.861 122.784 119.914 0.014 0.000 2.383 582 V HA 0.219 4.181 4.120 -0.263 0.000 0.275 582 V C -0.183 175.920 176.094 0.015 0.000 1.036 582 V CA -1.285 61.023 62.300 0.015 0.000 0.889 582 V CB 1.114 32.945 31.823 0.013 0.000 0.985 582 V HN 0.259 nan 8.190 nan 0.000 0.459 583 D N 4.096 124.506 120.400 0.017 0.000 2.525 583 D HA 0.110 4.592 4.640 -0.263 0.000 0.235 583 D C 0.230 176.541 176.300 0.020 0.000 1.137 583 D CA 0.751 54.761 54.000 0.016 0.000 0.868 583 D CB 0.497 41.306 40.800 0.015 0.000 1.180 583 D HN 0.494 nan 8.370 nan 0.000 0.465 584 K N 0.942 121.350 120.400 0.013 0.000 2.139 584 K HA 0.460 4.622 4.320 -0.263 0.000 0.243 584 K C -0.488 176.122 176.600 0.017 0.000 0.983 584 K CA -1.192 55.102 56.287 0.012 0.000 0.890 584 K CB 1.216 33.716 32.500 -0.000 0.000 1.090 584 K HN 0.230 nan 8.250 nan 0.000 0.445 585 L N 1.933 123.172 121.223 0.026 0.000 2.325 585 L HA 0.145 4.327 4.340 -0.263 0.000 0.284 585 L C -0.732 176.131 176.870 -0.012 0.000 1.089 585 L CA 0.043 54.891 54.840 0.013 0.000 0.836 585 L CB 0.195 42.309 42.059 0.091 0.000 1.184 585 L HN 0.446 nan 8.230 nan 0.000 0.444 586 D N 4.160 124.565 120.400 0.009 0.000 2.336 586 D HA 0.148 4.630 4.640 -0.263 0.000 0.249 586 D C 0.650 177.023 176.300 0.121 0.000 1.213 586 D CA 0.171 54.200 54.000 0.048 0.000 0.870 586 D CB 0.706 41.540 40.800 0.058 0.000 1.076 586 D HN 0.675 nan 8.370 nan 0.000 0.483 587 L N 2.843 124.114 121.223 0.080 0.000 2.592 587 L HA 0.014 4.196 4.340 -0.263 0.000 0.227 587 L C 2.159 179.229 176.870 0.332 0.000 1.127 587 L CA 0.051 54.981 54.840 0.150 0.000 0.884 587 L CB -0.169 41.830 42.059 -0.101 0.000 1.065 587 L HN 0.433 nan 8.230 nan 0.000 0.457 588 S N 0.214 116.041 115.700 0.213 0.000 2.402 588 S HA -0.107 4.205 4.470 -0.263 0.000 0.233 588 S C -0.592 174.129 174.600 0.200 0.000 1.030 588 S CA 0.733 59.030 58.200 0.161 0.000 1.003 588 S CB -1.604 61.651 63.200 0.091 0.000 0.813 588 S HN 0.236 nan 8.310 nan 0.000 0.477 589 P HA -0.029 nan 4.420 nan 0.000 0.229 589 P C 0.577 177.861 177.300 -0.028 0.000 1.150 589 P CA 0.834 63.963 63.100 0.049 0.000 0.765 589 P CB -0.205 31.444 31.700 -0.085 0.000 0.783 590 W N -0.996 120.351 121.300 0.079 0.000 3.177 590 W HA 0.403 4.919 4.660 -0.240 0.000 0.309 590 W C 0.601 177.143 176.519 0.039 0.000 1.224 590 W CA -0.473 56.953 57.345 0.135 0.000 1.718 590 W CB 0.051 29.615 29.460 0.173 0.000 1.078 590 W HN -0.162 nan 8.180 nan 0.000 0.618 591 A N 1.356 124.272 122.820 0.161 0.000 2.511 591 A HA 0.265 4.427 4.320 -0.263 0.000 0.242 591 A C 0.157 177.757 177.584 0.027 0.000 1.069 591 A CA 0.781 52.829 52.037 0.019 0.000 0.763 591 A CB 0.430 19.447 19.000 0.029 0.000 1.001 591 A HN -0.027 nan 8.150 nan 0.000 0.498 592 S N 1.081 116.770 115.700 -0.018 0.000 2.521 592 S HA 0.601 4.914 4.470 -0.263 0.000 0.295 592 S C -0.354 174.326 174.600 0.133 0.000 1.098 592 S CA -0.717 57.543 58.200 0.099 0.000 0.999 592 S CB 0.789 64.105 63.200 0.194 0.000 1.034 592 S HN 0.710 nan 8.310 nan 0.000 0.483 593 R N 2.265 122.830 120.500 0.107 0.000 2.514 593 R HA 0.336 4.518 4.340 -0.263 0.000 0.301 593 R C 0.400 176.744 176.300 0.073 0.000 0.962 593 R CA -0.504 55.633 56.100 0.063 0.000 0.882 593 R CB 1.478 31.797 30.300 0.032 0.000 1.143 593 R HN 0.739 nan 8.270 nan 0.000 0.452 594 E N 1.113 121.332 120.200 0.031 0.000 2.045 594 E HA -0.014 4.178 4.350 -0.263 0.000 0.190 594 E C 0.341 176.955 176.600 0.024 0.000 0.968 594 E CA 0.280 56.702 56.400 0.036 0.000 0.813 594 E CB 0.053 29.746 29.700 -0.011 0.000 0.780 594 E HN 0.397 nan 8.360 nan 0.000 0.455 595 N N 0.000 118.701 118.700 0.002 0.000 1.763 595 N HA 0.000 4.582 4.740 -0.263 0.000 0.220 595 N CA 0.000 53.053 53.050 0.004 0.000 0.885 595 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667