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 2o86_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGcGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEDG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVcPTP PYQSLAREQI NAVTSFLDAS LVYGSEPSLA DATA SEQUENCE SRLQNLSSPL GLMAVNQEAW DHGLAYLPFN NRKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPQWDGE KLYQEARKIL DATA SEQUENCE GAFVQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKMSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS AVDKLDLSPW 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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 W N 0.591 121.908 121.300 0.028 0.000 1.359 2 W HA 0.118 4.705 4.660 -0.122 0.000 0.166 2 W C 0.257 176.800 176.519 0.039 0.000 0.740 2 W CA 0.124 57.490 57.345 0.035 0.000 0.749 2 W CB 0.154 29.636 29.460 0.037 0.000 0.762 2 W HN 0.921 nan 8.180 nan 0.000 0.511 3 E N -0.899 119.448 120.200 0.245 0.000 4.005 3 E HA -0.249 4.027 4.350 -0.122 0.000 0.349 3 E C 1.236 177.930 176.600 0.157 0.000 0.635 3 E CA 1.455 57.956 56.400 0.168 0.000 1.238 3 E CB -2.179 27.608 29.700 0.145 0.000 1.698 3 E HN 0.193 nan 8.360 nan 0.000 0.418 4 V N -0.757 119.272 119.914 0.192 0.000 2.404 4 V HA -0.437 3.610 4.120 -0.122 0.000 0.247 4 V C 2.368 178.494 176.094 0.055 0.000 1.126 4 V CA 3.271 65.625 62.300 0.091 0.000 1.096 4 V CB -2.094 29.749 31.823 0.033 0.000 0.919 4 V HN 0.464 nan 8.190 nan 0.000 0.464 5 G N -1.338 107.500 108.800 0.062 0.000 2.514 5 G HA2 -0.328 3.559 3.960 -0.122 0.000 0.217 5 G HA3 -0.328 3.559 3.960 -0.122 0.000 0.217 5 G C 0.956 175.880 174.900 0.041 0.000 1.198 5 G CA 0.901 46.028 45.100 0.046 0.000 0.780 5 G HN 0.704 nan 8.290 nan 0.000 0.565 6 c N 2.282 120.913 118.600 0.052 0.000 1.436 6 c HA 0.251 4.748 4.570 -0.122 0.000 0.488 6 c C 1.726 175.831 174.090 0.026 0.000 1.365 6 c CA 0.401 56.754 56.329 0.041 0.000 1.726 6 c CB -1.551 40.994 42.510 0.057 0.000 3.162 6 c HN 0.485 nan 8.230 nan 0.000 0.607 7 G N 3.918 112.727 108.800 0.015 0.000 4.432 7 G HA2 0.536 4.423 3.960 -0.122 0.000 0.294 7 G HA3 0.536 4.423 3.960 -0.122 0.000 0.294 7 G C 0.443 175.342 174.900 -0.002 0.000 1.141 7 G CA 0.663 45.770 45.100 0.010 0.000 0.895 7 G HN 0.942 nan 8.290 nan 0.000 0.548 8 A N 1.258 124.069 122.820 -0.016 0.000 3.037 8 A HA 0.664 4.911 4.320 -0.122 0.000 0.177 8 A C -1.778 175.780 177.584 -0.044 0.000 2.075 8 A CA -0.731 51.286 52.037 -0.033 0.000 0.991 8 A CB -0.738 18.231 19.000 -0.052 0.000 1.893 8 A HN 0.166 nan 8.150 nan 0.000 0.828 9 P HA 0.119 nan 4.420 nan 0.000 0.220 9 P C -0.956 176.309 177.300 -0.057 0.000 1.000 9 P CA 1.230 64.286 63.100 -0.074 0.000 1.063 9 P CB -0.610 31.022 31.700 -0.114 0.000 1.023 10 V N 1.575 121.469 119.914 -0.033 0.000 3.106 10 V HA 0.555 4.601 4.120 -0.122 0.000 0.280 10 V C -2.934 173.159 176.094 -0.001 0.000 1.525 10 V CA -2.320 59.972 62.300 -0.013 0.000 0.999 10 V CB 1.563 33.385 31.823 -0.002 0.000 1.186 10 V HN 0.005 nan 8.190 nan 0.000 0.448 11 P HA 0.672 nan 4.420 nan 0.000 0.282 11 P C -0.863 176.452 177.300 0.025 0.000 1.262 11 P CA -0.083 63.027 63.100 0.017 0.000 0.773 11 P CB 1.114 32.830 31.700 0.027 0.000 0.879 12 L N 4.231 125.467 121.223 0.020 0.000 2.370 12 L HA 0.800 5.067 4.340 -0.122 0.000 0.266 12 L C -0.540 176.344 176.870 0.023 0.000 1.002 12 L CA -0.768 54.087 54.840 0.025 0.000 0.818 12 L CB 1.992 44.064 42.059 0.022 0.000 1.325 12 L HN 0.343 nan 8.230 nan 0.000 0.418 13 V N 0.081 120.012 119.914 0.027 0.000 3.189 13 V HA 0.591 4.638 4.120 -0.122 0.000 0.312 13 V C -1.034 175.075 176.094 0.025 0.000 1.452 13 V CA -1.201 61.113 62.300 0.024 0.000 1.006 13 V CB 1.418 33.255 31.823 0.023 0.000 1.083 13 V HN 0.721 nan 8.190 nan 0.000 0.481 14 K N -0.139 120.275 120.400 0.023 0.000 2.156 14 K HA 0.549 4.795 4.320 -0.122 0.000 0.271 14 K C -1.131 175.485 176.600 0.027 0.000 0.995 14 K CA -0.414 55.886 56.287 0.022 0.000 0.890 14 K CB 1.569 34.079 32.500 0.017 0.000 1.073 14 K HN 0.752 nan 8.250 nan 0.000 0.454 15 c N 3.518 122.135 118.600 0.029 0.000 2.595 15 c HA 0.009 4.505 4.570 -0.122 0.000 0.374 15 c C 1.548 175.654 174.090 0.027 0.000 1.250 15 c CA -0.402 55.947 56.329 0.034 0.000 1.595 15 c CB -1.238 41.293 42.510 0.035 0.000 2.257 15 c HN 0.833 nan 8.230 nan 0.000 0.568 16 D N 1.653 122.071 120.400 0.029 0.000 2.254 16 D HA -0.123 4.443 4.640 -0.122 0.000 0.201 16 D C 0.798 177.106 176.300 0.013 0.000 0.998 16 D CA 1.363 55.375 54.000 0.021 0.000 0.885 16 D CB 0.016 40.830 40.800 0.024 0.000 0.915 16 D HN 0.748 nan 8.370 nan 0.000 0.460 17 E N -0.821 119.390 120.200 0.018 0.000 5.940 17 E HA -0.288 3.989 4.350 -0.122 0.000 0.304 17 E C 0.341 176.936 176.600 -0.008 0.000 1.429 17 E CA 0.782 57.185 56.400 0.006 0.000 1.225 17 E CB -1.070 28.632 29.700 0.003 0.000 0.904 17 E HN 0.465 nan 8.360 nan 0.000 0.317 18 N N -0.729 117.962 118.700 -0.015 0.000 2.967 18 N HA -0.203 4.464 4.740 -0.122 0.000 0.212 18 N C -0.084 175.398 175.510 -0.046 0.000 0.884 18 N CA 1.159 54.188 53.050 -0.035 0.000 1.030 18 N CB -0.512 37.952 38.487 -0.039 0.000 1.018 18 N HN 0.430 nan 8.380 nan 0.000 0.596 19 S N 0.591 116.273 115.700 -0.029 0.000 2.546 19 S HA 0.163 4.560 4.470 -0.122 0.000 0.290 19 S C -1.829 172.713 174.600 -0.096 0.000 1.290 19 S CA -0.818 57.338 58.200 -0.075 0.000 1.069 19 S CB 0.790 63.975 63.200 -0.026 0.000 0.846 19 S HN 0.111 nan 8.310 nan 0.000 0.495 20 P HA 0.219 nan 4.420 nan 0.000 0.255 20 P C -1.203 175.795 177.300 -0.504 0.000 1.357 20 P CA 0.265 63.135 63.100 -0.383 0.000 0.839 20 P CB -0.054 31.268 31.700 -0.630 0.000 1.356 21 Y N -0.712 119.459 120.300 -0.214 0.000 2.477 21 Y HA 0.431 4.905 4.550 -0.127 0.000 0.347 21 Y C 1.018 176.565 175.900 -0.588 0.000 0.981 21 Y CA -1.806 56.045 58.100 -0.415 0.000 1.033 21 Y CB 1.343 39.657 38.460 -0.244 0.000 1.245 21 Y HN -0.315 nan 8.280 nan 0.000 0.455 22 R N 0.510 120.630 120.500 -0.635 0.000 2.738 22 R HA 0.308 4.575 4.340 -0.122 0.000 0.268 22 R C 0.124 176.302 176.300 -0.203 0.000 1.062 22 R CA -0.031 55.720 56.100 -0.581 0.000 1.158 22 R CB 0.352 30.375 30.300 -0.461 0.000 1.046 22 R HN 0.792 nan 8.270 nan 0.000 0.493 23 T N -1.037 113.463 114.554 -0.090 0.000 2.899 23 T HA 0.164 4.441 4.350 -0.122 0.000 0.284 23 T C 1.628 176.334 174.700 0.010 0.000 1.004 23 T CA -0.962 61.133 62.100 -0.010 0.000 1.043 23 T CB 0.769 69.657 68.868 0.034 0.000 1.013 23 T HN 0.270 nan 8.240 nan 0.000 0.518 24 I N 2.034 122.626 120.570 0.036 0.000 2.208 24 I HA -0.151 3.946 4.170 -0.122 0.000 0.245 24 I C 2.828 179.004 176.117 0.098 0.000 1.097 24 I CA 2.143 63.483 61.300 0.068 0.000 1.363 24 I CB -1.637 36.406 38.000 0.072 0.000 1.051 24 I HN 0.998 nan 8.210 nan 0.000 0.413 25 T N -2.464 112.148 114.554 0.097 0.000 3.088 25 T HA 0.240 4.516 4.350 -0.122 0.000 0.259 25 T C 1.593 176.396 174.700 0.171 0.000 1.122 25 T CA 0.802 62.974 62.100 0.120 0.000 1.095 25 T CB 0.237 69.163 68.868 0.097 0.000 0.930 25 T HN 0.496 nan 8.240 nan 0.000 0.508 26 G N 1.016 109.924 108.800 0.180 0.000 2.195 26 G HA2 -0.209 3.678 3.960 -0.122 0.000 0.246 26 G HA3 -0.209 3.678 3.960 -0.122 0.000 0.246 26 G C -0.146 174.911 174.900 0.261 0.000 0.984 26 G CA 0.015 45.289 45.100 0.289 0.000 0.633 26 G HN 0.586 nan 8.290 nan 0.000 0.525 27 D N -0.569 119.936 120.400 0.176 0.000 2.364 27 D HA 0.294 4.860 4.640 -0.122 0.000 0.236 27 D C 1.508 177.881 176.300 0.123 0.000 1.221 27 D CA 1.196 55.282 54.000 0.144 0.000 0.891 27 D CB 0.732 41.593 40.800 0.101 0.000 1.190 27 D HN 0.769 nan 8.370 nan 0.000 0.449 28 c N 0.992 119.660 118.600 0.112 0.000 4.392 28 c HA -0.154 4.343 4.570 -0.122 0.000 0.280 28 c C 1.870 176.020 174.090 0.101 0.000 1.381 28 c CA 0.164 56.550 56.329 0.095 0.000 1.871 28 c CB -2.513 40.047 42.510 0.084 0.000 1.323 28 c HN 0.734 nan 8.230 nan 0.000 0.772 29 N N 1.657 120.418 118.700 0.101 0.000 2.182 29 N HA -0.057 4.609 4.740 -0.122 0.000 0.186 29 N C 0.454 175.970 175.510 0.010 0.000 1.036 29 N CA 1.062 54.125 53.050 0.022 0.000 0.850 29 N CB -0.104 38.286 38.487 -0.162 0.000 1.010 29 N HN 0.758 nan 8.380 nan 0.000 0.432 30 N N 1.309 120.092 118.700 0.138 0.000 2.408 30 N HA 0.067 4.734 4.740 -0.122 0.000 0.257 30 N C 0.753 176.329 175.510 0.109 0.000 1.064 30 N CA -0.052 53.105 53.050 0.179 0.000 0.952 30 N CB 0.816 39.433 38.487 0.216 0.000 1.093 30 N HN 0.210 nan 8.380 nan 0.000 0.490 31 R N 2.833 123.383 120.500 0.082 0.000 2.066 31 R HA 0.015 4.282 4.340 -0.122 0.000 0.232 31 R C 1.725 178.053 176.300 0.047 0.000 1.131 31 R CA 1.189 57.319 56.100 0.049 0.000 0.955 31 R CB 0.089 30.405 30.300 0.028 0.000 0.851 31 R HN 0.549 nan 8.270 nan 0.000 0.432 32 R N -0.304 120.226 120.500 0.049 0.000 2.189 32 R HA 0.014 4.281 4.340 -0.122 0.000 0.223 32 R C 0.619 176.938 176.300 0.031 0.000 1.092 32 R CA 0.729 56.848 56.100 0.031 0.000 0.989 32 R CB 0.104 30.417 30.300 0.021 0.000 0.876 32 R HN -0.051 nan 8.270 nan 0.000 0.457 33 S N -0.033 115.696 115.700 0.049 0.000 2.293 33 S HA 0.284 4.680 4.470 -0.122 0.000 0.154 33 S C -2.282 172.363 174.600 0.074 0.000 1.602 33 S CA -1.357 56.871 58.200 0.047 0.000 1.260 33 S CB 1.115 64.337 63.200 0.036 0.000 1.270 33 S HN -0.113 nan 8.310 nan 0.000 0.416 34 P HA 0.085 nan 4.420 nan 0.000 0.228 34 P C 0.712 178.076 177.300 0.106 0.000 1.151 34 P CA 0.563 63.714 63.100 0.084 0.000 0.770 34 P CB 0.222 31.959 31.700 0.062 0.000 0.786 35 A N -1.523 121.356 122.820 0.099 0.000 2.431 35 A HA 0.184 4.430 4.320 -0.122 0.000 0.239 35 A C 0.674 178.334 177.584 0.126 0.000 1.230 35 A CA -0.247 51.854 52.037 0.107 0.000 0.928 35 A CB -0.494 18.549 19.000 0.073 0.000 1.006 35 A HN 0.050 nan 8.150 nan 0.000 0.520 36 L N 0.685 121.992 121.223 0.141 0.000 2.615 36 L HA 0.248 4.514 4.340 -0.122 0.000 0.271 36 L C 1.435 178.433 176.870 0.214 0.000 1.183 36 L CA 1.256 56.187 54.840 0.150 0.000 0.933 36 L CB -0.004 42.159 42.059 0.173 0.000 1.199 36 L HN 0.590 nan 8.230 nan 0.000 0.487 37 G N 2.394 111.234 108.800 0.067 0.000 2.179 37 G HA2 -0.173 3.714 3.960 -0.122 0.000 0.220 37 G HA3 -0.173 3.714 3.960 -0.122 0.000 0.220 37 G C 0.221 175.157 174.900 0.060 0.000 0.990 37 G CA -0.140 44.866 45.100 -0.157 0.000 0.646 37 G HN 0.899 nan 8.290 nan 0.000 0.517 38 A N 0.205 123.111 122.820 0.144 0.000 2.304 38 A HA 0.945 5.192 4.320 -0.122 0.000 0.301 38 A C 0.937 178.586 177.584 0.110 0.000 1.132 38 A CA 0.792 52.932 52.037 0.171 0.000 0.819 38 A CB 0.781 19.872 19.000 0.153 0.000 1.094 38 A HN 2.076 nan 8.150 nan 0.000 0.492 39 A N 2.103 124.996 122.820 0.123 0.000 2.507 39 A HA 0.391 4.637 4.320 -0.122 0.000 0.235 39 A C 0.735 178.362 177.584 0.071 0.000 1.070 39 A CA 0.315 52.411 52.037 0.099 0.000 0.768 39 A CB -0.346 18.722 19.000 0.112 0.000 1.011 39 A HN 1.310 nan 8.150 nan 0.000 0.502 40 N N 0.105 118.836 118.700 0.051 0.000 2.758 40 N HA -0.126 4.541 4.740 -0.122 0.000 0.248 40 N C -0.410 175.109 175.510 0.015 0.000 1.076 40 N CA 1.306 54.369 53.050 0.022 0.000 0.696 40 N CB -0.788 37.708 38.487 0.015 0.000 0.979 40 N HN 0.751 nan 8.380 nan 0.000 0.550 41 R N -0.523 119.992 120.500 0.025 0.000 2.855 41 R HA 0.734 5.001 4.340 -0.122 0.000 0.266 41 R C -0.117 176.201 176.300 0.030 0.000 1.034 41 R CA -0.469 55.646 56.100 0.025 0.000 0.944 41 R CB 1.023 31.345 30.300 0.038 0.000 1.219 41 R HN 0.123 nan 8.270 nan 0.000 0.474 42 A N 1.485 124.328 122.820 0.039 0.000 2.445 42 A HA 0.242 4.488 4.320 -0.122 0.000 0.242 42 A C 0.146 177.762 177.584 0.053 0.000 1.075 42 A CA -0.371 51.697 52.037 0.053 0.000 0.777 42 A CB 0.117 19.161 19.000 0.073 0.000 1.013 42 A HN 0.371 nan 8.150 nan 0.000 0.493 43 L N 1.253 122.511 121.223 0.060 0.000 2.514 43 L HA 0.209 4.476 4.340 -0.122 0.000 0.280 43 L C 1.249 178.146 176.870 0.044 0.000 1.223 43 L CA 0.670 55.538 54.840 0.047 0.000 0.864 43 L CB -0.442 41.663 42.059 0.077 0.000 1.118 43 L HN 0.873 nan 8.230 nan 0.000 0.494 44 A N 6.076 128.903 122.820 0.013 0.000 2.406 44 A HA 0.369 4.616 4.320 -0.122 0.000 0.243 44 A C 0.389 177.988 177.584 0.025 0.000 1.082 44 A CA -0.257 51.808 52.037 0.048 0.000 0.786 44 A CB 0.252 19.301 19.000 0.081 0.000 1.029 44 A HN 0.654 nan 8.150 nan 0.000 0.495 45 R N 0.826 121.400 120.500 0.124 0.000 2.388 45 R HA 0.136 4.403 4.340 -0.122 0.000 0.314 45 R C -0.374 176.114 176.300 0.314 0.000 0.959 45 R CA -0.406 55.784 56.100 0.151 0.000 0.851 45 R CB 0.837 31.232 30.300 0.159 0.000 1.168 45 R HN 0.958 nan 8.270 nan 0.000 0.472 46 W N 2.123 123.511 121.300 0.146 0.000 2.518 46 W HA 0.141 4.727 4.660 -0.124 0.000 0.273 46 W C 0.539 177.087 176.519 0.049 0.000 1.247 46 W CA 0.270 57.692 57.345 0.130 0.000 1.288 46 W CB 0.029 29.558 29.460 0.116 0.000 1.107 46 W HN 0.256 nan 8.180 nan 0.000 0.586 47 L N -0.157 121.196 121.223 0.217 0.000 2.409 47 L HA 0.367 4.634 4.340 -0.122 0.000 0.262 47 L C -2.161 174.732 176.870 0.039 0.000 0.992 47 L CA -2.010 52.827 54.840 -0.005 0.000 0.817 47 L CB 2.309 44.149 42.059 -0.365 0.000 1.350 47 L HN -0.489 nan 8.230 nan 0.000 0.411 48 P HA 0.170 nan 4.420 nan 0.000 0.271 48 P C -0.826 176.484 177.300 0.016 0.000 1.218 48 P CA -0.323 62.800 63.100 0.038 0.000 0.780 48 P CB 0.698 32.414 31.700 0.026 0.000 0.901 49 A N 2.442 125.277 122.820 0.025 0.000 2.445 49 A HA 0.138 4.384 4.320 -0.122 0.000 0.242 49 A C 0.083 177.614 177.584 -0.089 0.000 1.075 49 A CA -0.089 51.906 52.037 -0.070 0.000 0.777 49 A CB -0.128 18.803 19.000 -0.115 0.000 1.013 49 A HN 0.562 nan 8.150 nan 0.000 0.493 50 E N 1.287 121.395 120.200 -0.154 0.000 2.183 50 E HA 0.365 4.641 4.350 -0.122 0.000 0.250 50 E C -1.652 174.917 176.600 -0.052 0.000 0.901 50 E CA 0.101 56.513 56.400 0.019 0.000 0.741 50 E CB 0.984 30.777 29.700 0.155 0.000 1.182 50 E HN 0.676 nan 8.360 nan 0.000 0.425 51 Y N 0.724 121.005 120.300 -0.032 0.000 2.496 51 Y HA 0.104 4.581 4.550 -0.123 0.000 0.331 51 Y C 1.739 177.228 175.900 -0.684 0.000 1.140 51 Y CA -0.643 57.269 58.100 -0.315 0.000 1.166 51 Y CB 1.633 39.945 38.460 -0.245 0.000 1.249 51 Y HN 0.484 nan 8.280 nan 0.000 0.479 52 E N 0.807 120.497 120.200 -0.850 0.000 2.085 52 E HA -0.244 4.032 4.350 -0.122 0.000 0.194 52 E C 0.392 176.793 176.600 -0.331 0.000 0.994 52 E CA 1.780 57.663 56.400 -0.861 0.000 0.801 52 E CB 0.049 29.404 29.700 -0.576 0.000 0.743 52 E HN 0.786 nan 8.360 nan 0.000 0.453 53 D N -1.974 118.273 120.400 -0.255 0.000 2.559 53 D HA 0.128 4.695 4.640 -0.122 0.000 0.234 53 D C 1.055 177.277 176.300 -0.130 0.000 1.226 53 D CA 0.495 54.393 54.000 -0.170 0.000 0.830 53 D CB 0.369 41.051 40.800 -0.196 0.000 1.028 53 D HN 0.311 nan 8.370 nan 0.000 0.492 54 G N 0.708 109.459 108.800 -0.082 0.000 2.507 54 G HA2 -0.387 3.500 3.960 -0.122 0.000 0.240 54 G HA3 -0.387 3.500 3.960 -0.122 0.000 0.240 54 G C 0.929 175.841 174.900 0.021 0.000 1.119 54 G CA 0.646 45.740 45.100 -0.009 0.000 0.664 54 G HN 0.436 nan 8.290 nan 0.000 0.516 55 L N -0.837 120.318 121.223 -0.113 0.000 2.425 55 L HA 0.628 4.895 4.340 -0.122 0.000 0.215 55 L C 2.351 178.894 176.870 -0.545 0.000 1.065 55 L CA 1.381 56.099 54.840 -0.202 0.000 0.842 55 L CB 0.314 42.241 42.059 -0.221 0.000 1.033 55 L HN 0.755 nan 8.230 nan 0.000 0.474 56 A N -1.988 120.307 122.820 -0.875 0.000 2.558 56 A HA 0.211 4.458 4.320 -0.122 0.000 0.153 56 A C -0.308 176.577 177.584 -1.164 0.000 1.751 56 A CA -0.337 50.874 52.037 -1.377 0.000 1.222 56 A CB 0.269 18.771 19.000 -0.829 0.000 1.413 56 A HN 0.008 nan 8.150 nan 0.000 0.398 57 L N 2.750 123.509 121.223 -0.775 0.000 2.305 57 L HA 0.455 4.721 4.340 -0.122 0.000 0.281 57 L C -2.268 174.348 176.870 -0.423 0.000 1.085 57 L CA -1.998 52.395 54.840 -0.746 0.000 0.813 57 L CB 0.512 42.128 42.059 -0.738 0.000 1.157 57 L HN 0.148 nan 8.230 nan 0.000 0.436 58 P HA 0.139 nan 4.420 nan 0.000 0.276 58 P C -0.501 176.779 177.300 -0.034 0.000 1.252 58 P CA -0.446 62.614 63.100 -0.065 0.000 0.802 58 P CB 0.547 32.197 31.700 -0.083 0.000 1.035 59 F N 0.259 120.309 119.950 0.165 0.000 2.538 59 F HA 0.343 4.796 4.527 -0.123 0.000 0.371 59 F C 1.911 177.865 175.800 0.255 0.000 1.087 59 F CA 2.031 60.140 58.000 0.182 0.000 1.250 59 F CB 0.100 39.190 39.000 0.151 0.000 1.110 59 F HN 0.697 nan 8.300 nan 0.000 0.570 60 G N 2.993 112.060 108.800 0.446 0.000 2.259 60 G HA2 -0.286 3.601 3.960 -0.122 0.000 0.217 60 G HA3 -0.286 3.601 3.960 -0.122 0.000 0.217 60 G C 1.052 176.176 174.900 0.374 0.000 1.001 60 G CA 0.126 45.450 45.100 0.374 0.000 0.627 60 G HN 0.733 nan 8.290 nan 0.000 0.501 61 W N 2.051 123.442 121.300 0.152 0.000 2.352 61 W HA 0.058 4.645 4.660 -0.123 0.000 0.322 61 W C 0.434 176.985 176.519 0.052 0.000 1.208 61 W CA 2.064 59.448 57.345 0.065 0.000 1.286 61 W CB -0.614 28.755 29.460 -0.151 0.000 1.167 61 W HN 0.188 nan 8.180 nan 0.000 0.469 62 T N 3.626 118.389 114.554 0.349 0.000 2.727 62 T HA 0.024 4.301 4.350 -0.122 0.000 0.295 62 T C 0.881 175.655 174.700 0.122 0.000 0.915 62 T CA -0.233 61.983 62.100 0.194 0.000 1.066 62 T CB 0.973 69.957 68.868 0.193 0.000 0.891 62 T HN 0.077 nan 8.240 nan 0.000 0.516 63 Q N 2.814 122.648 119.800 0.057 0.000 2.594 63 Q HA -0.088 4.179 4.340 -0.122 0.000 0.219 63 Q C 1.539 177.575 176.000 0.061 0.000 0.980 63 Q CA 0.579 56.412 55.803 0.051 0.000 0.962 63 Q CB -0.199 28.542 28.738 0.006 0.000 0.987 63 Q HN 0.774 nan 8.270 nan 0.000 0.553 64 R N -1.326 119.218 120.500 0.074 0.000 2.526 64 R HA 0.225 4.491 4.340 -0.122 0.000 0.346 64 R C -0.227 176.117 176.300 0.074 0.000 0.926 64 R CA -0.289 55.849 56.100 0.062 0.000 1.147 64 R CB 0.532 30.857 30.300 0.043 0.000 1.629 64 R HN -0.118 nan 8.270 nan 0.000 0.516 65 K N 2.637 123.098 120.400 0.102 0.000 2.183 65 K HA 0.206 4.452 4.320 -0.122 0.000 0.274 65 K C -0.159 176.541 176.600 0.167 0.000 1.009 65 K CA -0.237 56.120 56.287 0.117 0.000 0.888 65 K CB 1.972 34.542 32.500 0.117 0.000 1.078 65 K HN 0.176 nan 8.250 nan 0.000 0.459 66 T N -0.300 114.341 114.554 0.145 0.000 2.881 66 T HA 0.287 4.563 4.350 -0.122 0.000 0.278 66 T C 0.107 174.944 174.700 0.227 0.000 0.982 66 T CA -0.944 61.249 62.100 0.154 0.000 0.989 66 T CB 1.387 70.286 68.868 0.052 0.000 1.058 66 T HN 0.514 nan 8.240 nan 0.000 0.529 67 R N 1.148 121.735 120.500 0.144 0.000 2.288 67 R HA 0.251 4.517 4.340 -0.122 0.000 0.326 67 R C -0.358 175.941 176.300 -0.002 0.000 0.959 67 R CA -0.382 55.687 56.100 -0.052 0.000 0.834 67 R CB -0.081 29.899 30.300 -0.533 0.000 1.157 67 R HN 0.856 nan 8.270 nan 0.000 0.470 68 N N 3.014 121.715 118.700 0.002 0.000 2.741 68 N HA -0.191 4.475 4.740 -0.122 0.000 0.250 68 N C 0.480 175.898 175.510 -0.154 0.000 1.115 68 N CA 1.451 54.502 53.050 0.001 0.000 0.724 68 N CB -1.029 37.504 38.487 0.078 0.000 1.090 68 N HN 1.069 nan 8.380 nan 0.000 0.558 69 G N -1.728 106.943 108.800 -0.214 0.000 2.176 69 G HA2 -0.296 3.591 3.960 -0.122 0.000 0.253 69 G HA3 -0.296 3.591 3.960 -0.122 0.000 0.253 69 G C -0.100 174.383 174.900 -0.696 0.000 0.979 69 G CA 0.457 45.272 45.100 -0.475 0.000 0.641 69 G HN 0.421 nan 8.290 nan 0.000 0.530 70 F N -0.651 119.321 119.950 0.037 0.000 2.599 70 F HA 0.677 5.131 4.527 -0.123 0.000 0.311 70 F C 0.662 176.493 175.800 0.050 0.000 1.076 70 F CA -1.265 56.758 58.000 0.039 0.000 0.937 70 F CB 1.444 40.466 39.000 0.037 0.000 1.282 70 F HN -0.111 nan 8.300 nan 0.000 0.460 71 R N 1.521 122.178 120.500 0.262 0.000 2.316 71 R HA 0.422 4.688 4.340 -0.122 0.000 0.314 71 R C -0.849 175.541 176.300 0.148 0.000 1.069 71 R CA -0.548 55.655 56.100 0.172 0.000 0.959 71 R CB 0.838 31.211 30.300 0.121 0.000 0.987 71 R HN 0.506 nan 8.270 nan 0.000 0.446 72 V N 2.840 122.843 119.914 0.147 0.000 2.655 72 V HA 0.222 4.268 4.120 -0.122 0.000 0.300 72 V C -1.623 174.488 176.094 0.029 0.000 1.044 72 V CA -1.727 60.642 62.300 0.115 0.000 1.095 72 V CB 0.120 32.043 31.823 0.167 0.000 0.952 72 V HN 0.688 nan 8.190 nan 0.000 0.485 73 P HA 0.238 nan 4.420 nan 0.000 0.269 73 P C -0.269 176.977 177.300 -0.090 0.000 1.215 73 P CA -0.461 62.540 63.100 -0.165 0.000 0.780 73 P CB 0.693 32.143 31.700 -0.416 0.000 0.898 74 L N 1.551 122.733 121.223 -0.069 0.000 2.499 74 L HA 0.026 4.293 4.340 -0.122 0.000 0.273 74 L C 2.062 178.902 176.870 -0.049 0.000 1.195 74 L CA -0.180 54.630 54.840 -0.051 0.000 0.882 74 L CB 0.047 42.082 42.059 -0.040 0.000 1.133 74 L HN 0.479 nan 8.230 nan 0.000 0.483 75 A N 3.693 126.483 122.820 -0.051 0.000 1.896 75 A HA -0.297 3.950 4.320 -0.122 0.000 0.220 75 A C 2.306 179.890 177.584 -0.000 0.000 1.206 75 A CA 2.417 54.436 52.037 -0.030 0.000 0.647 75 A CB -0.474 18.467 19.000 -0.098 0.000 0.828 75 A HN 0.887 nan 8.150 nan 0.000 0.455 76 R N -0.098 120.402 120.500 -0.000 0.000 2.115 76 R HA -0.074 4.192 4.340 -0.122 0.000 0.230 76 R C 2.020 178.329 176.300 0.016 0.000 1.111 76 R CA 1.895 58.015 56.100 0.034 0.000 0.976 76 R CB -0.431 29.932 30.300 0.105 0.000 0.870 76 R HN 0.720 nan 8.270 nan 0.000 0.445 77 E N -0.734 119.464 120.200 -0.003 0.000 2.158 77 E HA -0.080 4.196 4.350 -0.122 0.000 0.191 77 E C 1.487 178.074 176.600 -0.021 0.000 0.982 77 E CA 0.916 57.304 56.400 -0.020 0.000 0.823 77 E CB 0.227 29.904 29.700 -0.038 0.000 0.766 77 E HN 0.212 nan 8.360 nan 0.000 0.468 78 V N 0.388 120.290 119.914 -0.021 0.000 2.515 78 V HA -0.207 3.840 4.120 -0.122 0.000 0.250 78 V C 2.341 178.485 176.094 0.083 0.000 1.058 78 V CA 1.655 63.961 62.300 0.010 0.000 1.064 78 V CB -0.298 31.551 31.823 0.043 0.000 0.675 78 V HN 0.266 nan 8.190 nan 0.000 0.461 79 S N 0.724 116.478 115.700 0.089 0.000 2.344 79 S HA -0.220 4.176 4.470 -0.122 0.000 0.217 79 S C 1.978 176.622 174.600 0.073 0.000 1.033 79 S CA 1.956 60.223 58.200 0.111 0.000 1.017 79 S CB -0.436 62.817 63.200 0.088 0.000 0.941 79 S HN 0.650 nan 8.310 nan 0.000 0.430 80 N N 1.156 119.874 118.700 0.030 0.000 2.094 80 N HA -0.107 4.560 4.740 -0.122 0.000 0.191 80 N C 1.659 177.183 175.510 0.023 0.000 1.023 80 N CA 1.312 54.368 53.050 0.010 0.000 0.857 80 N CB -0.403 38.073 38.487 -0.019 0.000 1.013 80 N HN 0.366 nan 8.380 nan 0.000 0.426 81 K N -0.205 120.209 120.400 0.024 0.000 2.137 81 K HA 0.211 4.457 4.320 -0.122 0.000 0.202 81 K C 1.607 178.233 176.600 0.043 0.000 1.052 81 K CA 0.563 56.863 56.287 0.022 0.000 0.961 81 K CB 0.344 32.846 32.500 0.003 0.000 0.741 81 K HN 0.142 nan 8.250 nan 0.000 0.452 82 I N -1.149 119.459 120.570 0.063 0.000 3.971 82 I HA 0.006 4.102 4.170 -0.122 0.000 0.303 82 I C 1.396 177.573 176.117 0.100 0.000 1.233 82 I CA 0.514 61.858 61.300 0.073 0.000 1.346 82 I CB 0.056 38.101 38.000 0.076 0.000 1.273 82 I HN -0.200 nan 8.210 nan 0.000 0.448 83 V N 1.292 121.286 119.914 0.134 0.000 3.354 83 V HA 0.229 4.276 4.120 -0.122 0.000 0.258 83 V C 1.338 177.558 176.094 0.210 0.000 1.159 83 V CA 0.587 62.997 62.300 0.184 0.000 1.125 83 V CB -0.386 31.587 31.823 0.251 0.000 0.774 83 V HN 0.353 nan 8.190 nan 0.000 0.464 84 G N -0.222 108.672 108.800 0.156 0.000 2.451 84 G HA2 0.558 4.444 3.960 -0.122 0.000 0.303 84 G HA3 0.558 4.444 3.960 -0.122 0.000 0.303 84 G C -1.007 174.021 174.900 0.214 0.000 1.166 84 G CA -0.187 44.984 45.100 0.118 0.000 0.884 84 G HN 0.455 nan 8.290 nan 0.000 0.514 85 Y N -1.908 118.422 120.300 0.049 0.000 2.741 85 Y HA 0.548 5.024 4.550 -0.123 0.000 0.339 85 Y C -0.566 175.358 175.900 0.040 0.000 1.226 85 Y CA -1.240 56.884 58.100 0.041 0.000 1.072 85 Y CB 0.957 39.444 38.460 0.046 0.000 1.331 85 Y HN 0.283 nan 8.280 nan 0.000 0.453 86 L N 0.412 121.729 121.223 0.157 0.000 2.920 86 L HA 0.326 4.593 4.340 -0.122 0.000 0.257 86 L C -0.387 176.576 176.870 0.156 0.000 1.150 86 L CA 0.173 55.047 54.840 0.056 0.000 0.959 86 L CB 0.725 42.811 42.059 0.046 0.000 1.321 86 L HN 0.604 nan 8.230 nan 0.000 0.555 87 D N 0.685 121.279 120.400 0.322 0.000 2.392 87 D HA 0.124 4.691 4.640 -0.122 0.000 0.228 87 D C 0.696 177.174 176.300 0.297 0.000 1.074 87 D CA -0.050 54.086 54.000 0.228 0.000 0.838 87 D CB 1.556 42.443 40.800 0.145 0.000 1.067 87 D HN -0.063 nan 8.370 nan 0.000 0.511 88 E N 1.777 122.117 120.200 0.233 0.000 2.371 88 E HA -0.037 4.240 4.350 -0.122 0.000 0.194 88 E C 0.098 176.783 176.600 0.142 0.000 1.012 88 E CA 0.195 56.738 56.400 0.238 0.000 0.860 88 E CB 0.036 29.847 29.700 0.184 0.000 0.811 88 E HN 0.556 nan 8.360 nan 0.000 0.502 89 D N -0.257 120.207 120.400 0.106 0.000 2.424 89 D HA 0.192 4.759 4.640 -0.122 0.000 0.244 89 D C 1.154 177.484 176.300 0.051 0.000 1.134 89 D CA 1.271 55.314 54.000 0.071 0.000 0.881 89 D CB 0.525 41.361 40.800 0.059 0.000 1.191 89 D HN 0.163 nan 8.370 nan 0.000 0.445 90 G N 1.969 110.794 108.800 0.041 0.000 2.217 90 G HA2 -0.282 3.604 3.960 -0.122 0.000 0.246 90 G HA3 -0.282 3.604 3.960 -0.122 0.000 0.246 90 G C 1.011 175.919 174.900 0.013 0.000 0.990 90 G CA 0.195 45.308 45.100 0.022 0.000 0.627 90 G HN 0.632 nan 8.290 nan 0.000 0.522 91 V N 1.646 121.576 119.914 0.025 0.000 2.951 91 V HA 0.328 4.375 4.120 -0.122 0.000 0.255 91 V C 1.622 177.744 176.094 0.046 0.000 1.088 91 V CA 0.909 63.218 62.300 0.014 0.000 1.109 91 V CB -0.168 31.672 31.823 0.029 0.000 0.724 91 V HN 0.418 nan 8.190 nan 0.000 0.471 92 L N 1.318 122.578 121.223 0.061 0.000 2.490 92 L HA 0.141 4.407 4.340 -0.122 0.000 0.274 92 L C 0.361 177.268 176.870 0.062 0.000 1.201 92 L CA 0.046 54.930 54.840 0.074 0.000 0.869 92 L CB -0.056 42.050 42.059 0.077 0.000 1.123 92 L HN 0.129 nan 8.230 nan 0.000 0.484 93 D N 2.884 123.330 120.400 0.076 0.000 2.348 93 D HA -0.036 4.530 4.640 -0.122 0.000 0.259 93 D C 0.865 177.189 176.300 0.039 0.000 1.296 93 D CA 0.012 54.046 54.000 0.055 0.000 0.931 93 D CB 1.178 42.023 40.800 0.075 0.000 1.067 93 D HN 0.433 nan 8.370 nan 0.000 0.503 94 Q N 2.653 122.467 119.800 0.025 0.000 2.443 94 Q HA -0.126 4.141 4.340 -0.122 0.000 0.213 94 Q C 0.396 176.399 176.000 0.006 0.000 0.982 94 Q CA 0.992 56.807 55.803 0.020 0.000 0.894 94 Q CB -0.064 28.683 28.738 0.015 0.000 0.947 94 Q HN 0.353 nan 8.270 nan 0.000 0.480 95 N N -0.233 118.454 118.700 -0.021 0.000 2.466 95 N HA 0.126 4.793 4.740 -0.122 0.000 0.272 95 N C -1.514 173.940 175.510 -0.093 0.000 1.455 95 N CA -0.139 52.883 53.050 -0.046 0.000 0.875 95 N CB 0.520 38.973 38.487 -0.057 0.000 1.372 95 N HN -0.143 nan 8.380 nan 0.000 0.492 96 R N 0.279 120.742 120.500 -0.062 0.000 2.522 96 R HA 0.325 4.592 4.340 -0.122 0.000 0.283 96 R C -0.563 175.791 176.300 0.090 0.000 1.074 96 R CA -0.498 55.555 56.100 -0.078 0.000 0.925 96 R CB 1.202 31.345 30.300 -0.262 0.000 1.205 96 R HN 0.285 nan 8.270 nan 0.000 0.436 97 S N 1.341 117.135 115.700 0.157 0.000 2.593 97 S HA 0.093 4.490 4.470 -0.122 0.000 0.269 97 S C 1.327 176.072 174.600 0.242 0.000 1.334 97 S CA -0.705 57.600 58.200 0.176 0.000 1.015 97 S CB 0.940 64.222 63.200 0.137 0.000 0.912 97 S HN 0.585 nan 8.310 nan 0.000 0.541 98 L N 1.031 122.368 121.223 0.191 0.000 2.349 98 L HA -0.010 4.257 4.340 -0.122 0.000 0.220 98 L C 1.881 178.864 176.870 0.188 0.000 1.130 98 L CA 1.334 56.284 54.840 0.183 0.000 0.791 98 L CB -0.859 41.280 42.059 0.134 0.000 0.918 98 L HN 0.844 nan 8.230 nan 0.000 0.444 99 L N -1.944 119.387 121.223 0.180 0.000 2.291 99 L HA -0.100 4.166 4.340 -0.122 0.000 0.214 99 L C 2.126 179.228 176.870 0.387 0.000 1.120 99 L CA 1.251 56.177 54.840 0.143 0.000 0.799 99 L CB -0.668 41.324 42.059 -0.111 0.000 0.925 99 L HN 0.309 nan 8.230 nan 0.000 0.446 100 F N 0.113 120.276 119.950 0.354 0.000 2.046 100 F HA -0.295 4.156 4.527 -0.125 0.000 0.297 100 F C 2.477 178.453 175.800 0.294 0.000 1.123 100 F CA 2.483 60.722 58.000 0.397 0.000 1.199 100 F CB -0.457 38.725 39.000 0.304 0.000 0.972 100 F HN 0.202 nan 8.300 nan 0.000 0.474 101 M N 0.019 119.729 119.600 0.184 0.000 2.082 101 M HA -0.286 4.120 4.480 -0.122 0.000 0.258 101 M C 2.240 178.503 176.300 -0.062 0.000 1.069 101 M CA 2.229 57.525 55.300 -0.007 0.000 1.102 101 M CB -0.594 32.049 32.600 0.071 0.000 1.336 101 M HN 0.347 nan 8.290 nan 0.000 0.404 102 Q N -0.096 119.720 119.800 0.027 0.000 2.226 102 Q HA -0.206 4.060 4.340 -0.122 0.000 0.204 102 Q C 1.664 177.628 176.000 -0.060 0.000 0.975 102 Q CA 1.957 57.750 55.803 -0.017 0.000 0.866 102 Q CB -0.700 28.064 28.738 0.045 0.000 0.915 102 Q HN 0.762 nan 8.270 nan 0.000 0.440 103 W N -0.492 120.670 121.300 -0.231 0.000 2.476 103 W HA 0.030 4.619 4.660 -0.118 0.000 0.281 103 W C 1.548 177.752 176.519 -0.526 0.000 1.230 103 W CA 1.159 58.303 57.345 -0.336 0.000 1.287 103 W CB -0.223 29.064 29.460 -0.289 0.000 1.108 103 W HN 0.299 nan 8.180 nan 0.000 0.567 104 G N 0.531 108.975 108.800 -0.593 0.000 2.442 104 G HA2 -0.361 3.526 3.960 -0.122 0.000 0.219 104 G HA3 -0.361 3.526 3.960 -0.122 0.000 0.219 104 G C 1.421 175.929 174.900 -0.654 0.000 1.141 104 G CA 1.052 45.844 45.100 -0.513 0.000 0.763 104 G HN 0.372 nan 8.290 nan 0.000 0.554 105 Q N -0.443 118.992 119.800 -0.609 0.000 2.123 105 Q HA -0.027 4.240 4.340 -0.122 0.000 0.199 105 Q C 2.540 178.083 176.000 -0.760 0.000 0.966 105 Q CA 0.576 55.963 55.803 -0.693 0.000 0.845 105 Q CB -0.085 28.329 28.738 -0.539 0.000 0.907 105 Q HN 0.404 nan 8.270 nan 0.000 0.439 106 I N 0.143 120.302 120.570 -0.684 0.000 2.202 106 I HA -0.222 3.874 4.170 -0.122 0.000 0.242 106 I C 2.372 178.152 176.117 -0.560 0.000 1.091 106 I CA 0.849 61.751 61.300 -0.664 0.000 1.368 106 I CB -1.038 36.434 38.000 -0.879 0.000 1.058 106 I HN 0.109 nan 8.210 nan 0.000 0.410 107 V N 1.174 120.692 119.914 -0.661 0.000 2.255 107 V HA -0.325 3.722 4.120 -0.122 0.000 0.247 107 V C 2.495 178.612 176.094 0.038 0.000 1.051 107 V CA 2.254 64.422 62.300 -0.220 0.000 1.018 107 V CB -0.673 31.139 31.823 -0.018 0.000 0.641 107 V HN 0.465 nan 8.190 nan 0.000 0.445 108 D N -0.771 119.537 120.400 -0.153 0.000 2.149 108 D HA -0.259 4.307 4.640 -0.122 0.000 0.194 108 D C 1.900 178.228 176.300 0.047 0.000 1.001 108 D CA 1.964 55.848 54.000 -0.193 0.000 0.849 108 D CB -0.182 40.132 40.800 -0.810 0.000 0.939 108 D HN 0.692 nan 8.370 nan 0.000 0.449 109 H N -0.841 118.123 119.070 -0.177 0.000 2.547 109 H HA -0.042 4.440 4.556 -0.123 0.000 0.272 109 H C 1.486 176.788 175.328 -0.043 0.000 0.989 109 H CA 0.306 56.273 56.048 -0.135 0.000 1.214 109 H CB 0.487 30.150 29.762 -0.164 0.000 1.389 109 H HN 0.156 nan 8.280 nan 0.000 0.577 110 D N 0.505 120.971 120.400 0.109 0.000 2.289 110 D HA -0.050 4.516 4.640 -0.122 0.000 0.207 110 D C 1.791 178.193 176.300 0.170 0.000 0.966 110 D CA 0.522 54.600 54.000 0.130 0.000 0.868 110 D CB 0.500 41.376 40.800 0.126 0.000 0.943 110 D HN 0.379 nan 8.370 nan 0.000 0.514 111 L N -0.285 121.053 121.223 0.191 0.000 2.467 111 L HA 0.174 4.440 4.340 -0.122 0.000 0.213 111 L C -0.116 176.855 176.870 0.168 0.000 1.053 111 L CA 0.143 55.098 54.840 0.192 0.000 0.847 111 L CB 0.261 42.476 42.059 0.261 0.000 1.075 111 L HN -0.085 nan 8.230 nan 0.000 0.479 112 D N -1.733 118.778 120.400 0.184 0.000 2.756 112 D HA 0.517 5.083 4.640 -0.122 0.000 0.226 112 D C -1.167 175.254 176.300 0.202 0.000 1.186 112 D CA -0.446 53.657 54.000 0.171 0.000 0.845 112 D CB 2.277 43.178 40.800 0.168 0.000 1.610 112 D HN -0.224 nan 8.370 nan 0.000 0.465 113 F N 1.126 121.082 119.950 0.009 0.000 2.630 113 F HA 0.625 5.079 4.527 -0.121 0.000 0.325 113 F C -1.632 174.178 175.800 0.016 0.000 1.184 113 F CA -1.494 56.496 58.000 -0.017 0.000 1.011 113 F CB 1.956 40.944 39.000 -0.020 0.000 1.268 113 F HN 0.712 nan 8.300 nan 0.000 0.480 114 A N 7.746 130.615 122.820 0.082 0.000 2.654 114 A HA 0.706 4.953 4.320 -0.122 0.000 0.345 114 A C -2.618 174.795 177.584 -0.286 0.000 1.368 114 A CA -1.420 50.581 52.037 -0.060 0.000 0.895 114 A CB -0.357 18.770 19.000 0.211 0.000 1.143 114 A HN 0.408 nan 8.150 nan 0.000 0.490 115 P HA 0.116 nan 4.420 nan 0.000 0.271 115 P C 0.132 177.278 177.300 -0.257 0.000 1.233 115 P CA 0.014 62.728 63.100 -0.643 0.000 0.789 115 P CB 0.580 31.854 31.700 -0.710 0.000 0.951 116 E N -0.475 119.609 120.200 -0.193 0.000 2.371 116 E HA 0.204 4.481 4.350 -0.122 0.000 0.257 116 E C 0.072 176.601 176.600 -0.118 0.000 1.134 116 E CA -0.312 56.018 56.400 -0.116 0.000 0.919 116 E CB 0.319 29.945 29.700 -0.123 0.000 1.025 116 E HN 0.468 nan 8.360 nan 0.000 0.438 117 T N -1.281 113.243 114.554 -0.050 0.000 2.897 117 T HA 0.145 4.421 4.350 -0.122 0.000 0.294 117 T C 0.542 175.161 174.700 -0.135 0.000 1.004 117 T CA -0.590 61.480 62.100 -0.050 0.000 1.106 117 T CB 1.920 70.826 68.868 0.064 0.000 0.949 117 T HN 0.473 nan 8.240 nan 0.000 0.520 118 E N 0.876 120.991 120.200 -0.142 0.000 3.015 118 E HA 0.305 4.581 4.350 -0.122 0.000 0.334 118 E C -0.200 176.321 176.600 -0.132 0.000 0.651 118 E CA -0.430 55.862 56.400 -0.179 0.000 1.585 118 E CB 0.056 29.655 29.700 -0.169 0.000 2.009 118 E HN 0.613 nan 8.360 nan 0.000 0.525 119 L N -0.154 121.010 121.223 -0.100 0.000 3.573 119 L HA -0.186 4.081 4.340 -0.122 0.000 0.578 119 L C -0.388 176.443 176.870 -0.065 0.000 1.299 119 L CA 0.871 55.673 54.840 -0.063 0.000 0.914 119 L CB -1.540 40.506 42.059 -0.021 0.000 1.563 119 L HN 0.507 nan 8.230 nan 0.000 0.860 120 G N -0.674 108.074 108.800 -0.087 0.000 2.348 120 G HA2 0.339 4.226 3.960 -0.122 0.000 0.196 120 G HA3 0.339 4.226 3.960 -0.122 0.000 0.196 120 G C 0.043 174.878 174.900 -0.108 0.000 2.862 120 G CA -0.195 44.852 45.100 -0.087 0.000 0.802 120 G HN 0.254 nan 8.290 nan 0.000 0.500 121 S N 0.858 116.501 115.700 -0.096 0.000 2.618 121 S HA 0.501 4.898 4.470 -0.122 0.000 0.242 121 S C 0.373 174.920 174.600 -0.089 0.000 0.972 121 S CA -0.447 57.694 58.200 -0.099 0.000 1.004 121 S CB 0.170 63.317 63.200 -0.089 0.000 0.778 121 S HN 0.812 nan 8.310 nan 0.000 0.459 122 N N 0.856 119.503 118.700 -0.088 0.000 7.062 122 N HA 0.116 4.782 4.740 -0.122 0.000 0.097 122 N C -1.641 173.822 175.510 -0.079 0.000 0.921 122 N CA 0.166 53.166 53.050 -0.082 0.000 1.240 122 N CB 0.848 39.285 38.487 -0.084 0.000 1.293 122 N HN 0.350 nan 8.380 nan 0.000 1.160 123 E N 0.230 120.391 120.200 -0.065 0.000 2.470 123 E HA 0.206 4.482 4.350 -0.122 0.000 0.287 123 E C -0.972 175.665 176.600 0.062 0.000 1.126 123 E CA -0.316 56.062 56.400 -0.037 0.000 0.902 123 E CB 0.337 30.030 29.700 -0.012 0.000 1.196 123 E HN 0.610 nan 8.360 nan 0.000 0.430 124 H N 1.201 120.289 119.070 0.029 0.000 2.556 124 H HA 0.068 4.550 4.556 -0.123 0.000 0.268 124 H C 1.352 176.732 175.328 0.087 0.000 0.996 124 H CA 0.773 56.854 56.048 0.055 0.000 1.157 124 H CB 0.682 30.479 29.762 0.057 0.000 1.355 124 H HN 0.315 nan 8.280 nan 0.000 0.597 125 S N 0.968 116.787 115.700 0.199 0.000 2.446 125 S HA -0.088 4.309 4.470 -0.122 0.000 0.225 125 S C 1.828 176.582 174.600 0.256 0.000 1.016 125 S CA 0.365 58.689 58.200 0.207 0.000 0.943 125 S CB 0.085 63.395 63.200 0.184 0.000 0.786 125 S HN 0.544 nan 8.310 nan 0.000 0.508 126 K N -0.091 120.396 120.400 0.146 0.000 2.546 126 K HA 0.180 4.427 4.320 -0.122 0.000 0.198 126 K C 0.470 177.179 176.600 0.182 0.000 1.028 126 K CA 0.675 57.031 56.287 0.115 0.000 1.150 126 K CB 0.042 32.472 32.500 -0.118 0.000 0.876 126 K HN 0.185 nan 8.250 nan 0.000 0.508 127 T N -0.519 114.145 114.554 0.184 0.000 3.123 127 T HA -0.022 4.254 4.350 -0.122 0.000 0.266 127 T C 1.076 175.823 174.700 0.079 0.000 0.873 127 T CA -0.280 61.891 62.100 0.119 0.000 0.854 127 T CB 0.335 69.265 68.868 0.103 0.000 1.254 127 T HN 0.300 nan 8.240 nan 0.000 0.570 128 Q N 0.117 120.003 119.800 0.142 0.000 2.331 128 Q HA -0.000 4.266 4.340 -0.122 0.000 0.203 128 Q C 2.248 178.335 176.000 0.145 0.000 0.944 128 Q CA 0.840 56.755 55.803 0.186 0.000 0.892 128 Q CB -0.106 28.738 28.738 0.176 0.000 0.983 128 Q HN 0.528 nan 8.270 nan 0.000 0.482 129 c N 0.297 118.981 118.600 0.140 0.000 2.492 129 c HA 0.026 4.522 4.570 -0.122 0.000 0.279 129 c C 2.405 176.474 174.090 -0.034 0.000 1.335 129 c CA 0.941 57.302 56.329 0.053 0.000 1.734 129 c CB -0.316 42.229 42.510 0.058 0.000 2.027 129 c HN 0.656 nan 8.230 nan 0.000 0.496 130 E N -0.166 120.047 120.200 0.023 0.000 2.170 130 E HA -0.098 4.178 4.350 -0.122 0.000 0.191 130 E C 1.956 178.450 176.600 -0.177 0.000 0.981 130 E CA 0.790 57.156 56.400 -0.057 0.000 0.830 130 E CB 0.036 29.772 29.700 0.061 0.000 0.775 130 E HN 0.472 nan 8.360 nan 0.000 0.470 131 E N -0.561 119.476 120.200 -0.272 0.000 2.170 131 E HA -0.076 4.200 4.350 -0.122 0.000 0.191 131 E C 0.694 176.764 176.600 -0.882 0.000 0.981 131 E CA 0.904 56.916 56.400 -0.648 0.000 0.830 131 E CB 0.182 29.323 29.700 -0.932 0.000 0.775 131 E HN 0.478 nan 8.360 nan 0.000 0.470 132 Y N -2.146 118.117 120.300 -0.063 0.000 2.563 132 Y HA 0.183 4.660 4.550 -0.122 0.000 0.250 132 Y C 0.765 176.607 175.900 -0.097 0.000 1.126 132 Y CA -0.388 57.668 58.100 -0.073 0.000 1.231 132 Y CB 0.178 38.602 38.460 -0.061 0.000 1.288 132 Y HN -0.115 nan 8.280 nan 0.000 0.537 133 c N 1.400 119.974 118.600 -0.043 0.000 4.331 133 c HA -0.193 4.304 4.570 -0.122 0.000 0.293 133 c C 0.375 174.420 174.090 -0.074 0.000 1.436 133 c CA -0.858 55.408 56.329 -0.104 0.000 1.993 133 c CB -2.945 39.470 42.510 -0.158 0.000 1.266 133 c HN 0.267 nan 8.230 nan 0.000 0.795 134 I N 1.402 121.965 120.570 -0.011 0.000 2.505 134 I HA 0.139 4.236 4.170 -0.122 0.000 0.287 134 I C 0.804 176.884 176.117 -0.062 0.000 1.104 134 I CA 0.595 61.879 61.300 -0.027 0.000 1.387 134 I CB 0.037 38.047 38.000 0.018 0.000 1.404 134 I HN 0.511 nan 8.210 nan 0.000 0.528 135 Q N 4.326 124.045 119.800 -0.135 0.000 2.364 135 Q HA 0.496 4.762 4.340 -0.122 0.000 0.267 135 Q C -0.056 175.859 176.000 -0.141 0.000 0.999 135 Q CA 0.017 55.685 55.803 -0.224 0.000 0.886 135 Q CB 0.960 29.427 28.738 -0.452 0.000 1.243 135 Q HN 0.950 nan 8.270 nan 0.000 0.415 136 G N 2.931 111.723 108.800 -0.014 0.000 2.341 136 G HA2 0.201 4.088 3.960 -0.122 0.000 0.300 136 G HA3 0.201 4.088 3.960 -0.122 0.000 0.300 136 G C -1.255 173.823 174.900 0.296 0.000 1.706 136 G CA -0.277 44.926 45.100 0.172 0.000 0.916 136 G HN 0.761 nan 8.290 nan 0.000 0.716 137 D N 0.352 120.954 120.400 0.336 0.000 3.608 137 D HA -0.227 4.339 4.640 -0.122 0.000 0.152 137 D C 1.135 177.616 176.300 0.302 0.000 0.971 137 D CA 1.614 55.759 54.000 0.243 0.000 1.072 137 D CB -0.391 40.517 40.800 0.181 0.000 0.507 137 D HN 0.506 nan 8.370 nan 0.000 0.520 138 N N 0.090 118.953 118.700 0.271 0.000 2.370 138 N HA 0.100 4.767 4.740 -0.122 0.000 0.198 138 N C -0.099 175.644 175.510 0.389 0.000 1.156 138 N CA 0.078 53.313 53.050 0.309 0.000 0.839 138 N CB -0.268 38.382 38.487 0.272 0.000 0.989 138 N HN 0.323 nan 8.380 nan 0.000 0.468 139 c N 1.213 120.015 118.600 0.337 0.000 2.285 139 c HA 0.493 4.989 4.570 -0.122 0.000 0.335 139 c C -0.479 173.779 174.090 0.280 0.000 1.267 139 c CA -0.693 55.730 56.329 0.156 0.000 1.762 139 c CB -1.506 41.041 42.510 0.062 0.000 2.365 139 c HN 0.316 nan 8.230 nan 0.000 0.527 140 F N 9.045 129.042 119.950 0.078 0.000 2.872 140 F HA 0.469 4.923 4.527 -0.123 0.000 0.365 140 F C -2.634 173.163 175.800 -0.006 0.000 1.296 140 F CA -2.927 55.138 58.000 0.109 0.000 1.199 140 F CB 0.636 39.898 39.000 0.438 0.000 1.687 140 F HN 0.428 nan 8.300 nan 0.000 0.604 141 P HA 0.180 nan 4.420 nan 0.000 0.268 141 P C -0.050 176.988 177.300 -0.437 0.000 1.205 141 P CA 0.255 63.180 63.100 -0.290 0.000 0.771 141 P CB 0.909 32.459 31.700 -0.250 0.000 0.858 142 I N 3.858 124.196 120.570 -0.386 0.000 2.281 142 I HA 0.123 4.219 4.170 -0.122 0.000 0.293 142 I C 0.583 176.491 176.117 -0.349 0.000 1.085 142 I CA -0.399 60.681 61.300 -0.367 0.000 1.257 142 I CB 0.091 37.941 38.000 -0.250 0.000 1.430 142 I HN 0.130 nan 8.210 nan 0.000 0.489 143 M N 6.151 125.571 119.600 -0.300 0.000 2.238 143 M HA 0.280 4.687 4.480 -0.122 0.000 0.347 143 M C -0.153 176.070 176.300 -0.129 0.000 1.173 143 M CA 0.136 55.266 55.300 -0.285 0.000 1.147 143 M CB -0.186 32.308 32.600 -0.178 0.000 1.547 143 M HN 0.247 nan 8.290 nan 0.000 0.455 144 F N 4.081 123.971 119.950 -0.101 0.000 2.443 144 F HA 0.254 4.708 4.527 -0.123 0.000 0.353 144 F C -1.234 174.524 175.800 -0.069 0.000 1.101 144 F CA -1.854 56.096 58.000 -0.084 0.000 1.226 144 F CB 0.439 39.390 39.000 -0.080 0.000 1.140 144 F HN 0.374 nan 8.300 nan 0.000 0.557 145 P HA -0.010 nan 4.420 nan 0.000 0.272 145 P C -0.958 176.367 177.300 0.041 0.000 1.230 145 P CA -0.581 62.550 63.100 0.051 0.000 0.788 145 P CB 0.743 32.452 31.700 0.015 0.000 0.949 146 K N 2.414 122.825 120.400 0.018 0.000 2.489 146 K HA -0.075 4.171 4.320 -0.122 0.000 0.278 146 K C 0.140 176.736 176.600 -0.007 0.000 1.000 146 K CA 0.174 56.465 56.287 0.008 0.000 1.012 146 K CB -0.261 32.240 32.500 0.002 0.000 0.903 146 K HN 0.375 nan 8.250 nan 0.000 0.485 147 N N 0.845 119.537 118.700 -0.014 0.000 2.994 147 N HA -0.183 4.483 4.740 -0.122 0.000 0.221 147 N C -1.039 174.437 175.510 -0.056 0.000 0.900 147 N CA 1.209 54.242 53.050 -0.029 0.000 1.008 147 N CB -1.266 37.207 38.487 -0.024 0.000 1.053 147 N HN 0.849 nan 8.380 nan 0.000 0.580 148 D N 1.710 122.065 120.400 -0.075 0.000 2.371 148 D HA 0.103 4.669 4.640 -0.122 0.000 0.256 148 D C -1.229 174.964 176.300 -0.178 0.000 1.193 148 D CA -1.284 52.622 54.000 -0.156 0.000 0.881 148 D CB 1.245 41.892 40.800 -0.255 0.000 1.143 148 D HN 0.043 nan 8.370 nan 0.000 0.473 149 P HA -0.189 nan 4.420 nan 0.000 0.215 149 P C 1.094 178.278 177.300 -0.193 0.000 1.163 149 P CA 1.464 64.478 63.100 -0.144 0.000 0.894 149 P CB 0.204 31.827 31.700 -0.128 0.000 0.791 150 K N -0.834 119.366 120.400 -0.334 0.000 2.318 150 K HA -0.197 4.050 4.320 -0.122 0.000 0.204 150 K C 2.010 178.471 176.600 -0.231 0.000 1.044 150 K CA 0.960 56.995 56.287 -0.419 0.000 0.932 150 K CB -0.758 31.238 32.500 -0.840 0.000 0.734 150 K HN 0.176 nan 8.250 nan 0.000 0.473 151 L N 0.794 121.930 121.223 -0.144 0.000 2.012 151 L HA -0.270 3.996 4.340 -0.122 0.000 0.210 151 L C 2.232 179.120 176.870 0.031 0.000 1.073 151 L CA 1.592 56.480 54.840 0.080 0.000 0.748 151 L CB -0.284 41.808 42.059 0.055 0.000 0.891 151 L HN 0.180 nan 8.230 nan 0.000 0.431 152 K N -0.910 119.479 120.400 -0.018 0.000 2.103 152 K HA -0.170 4.077 4.320 -0.122 0.000 0.207 152 K C 1.784 178.379 176.600 -0.008 0.000 1.048 152 K CA 1.981 58.260 56.287 -0.014 0.000 0.930 152 K CB -0.193 32.290 32.500 -0.028 0.000 0.716 152 K HN 0.479 nan 8.250 nan 0.000 0.444 153 T N -3.240 111.304 114.554 -0.017 0.000 3.010 153 T HA 0.158 4.434 4.350 -0.122 0.000 0.257 153 T C 1.496 176.199 174.700 0.004 0.000 1.020 153 T CA -0.247 61.847 62.100 -0.009 0.000 0.938 153 T CB 0.512 69.368 68.868 -0.020 0.000 1.049 153 T HN 0.045 nan 8.240 nan 0.000 0.522 154 Q N 0.184 120.002 119.800 0.030 0.000 2.477 154 Q HA 0.529 4.796 4.340 -0.122 0.000 0.252 154 Q C 1.029 177.056 176.000 0.045 0.000 0.869 154 Q CA 0.340 56.172 55.803 0.048 0.000 0.969 154 Q CB 1.511 30.305 28.738 0.094 0.000 1.144 154 Q HN 0.646 nan 8.270 nan 0.000 0.577 155 G N 0.420 109.274 108.800 0.090 0.000 2.278 155 G HA2 -0.085 3.802 3.960 -0.122 0.000 0.265 155 G HA3 -0.085 3.802 3.960 -0.122 0.000 0.265 155 G C -0.742 174.149 174.900 -0.015 0.000 1.329 155 G CA -0.590 44.510 45.100 0.000 0.000 1.017 155 G HN -0.116 nan 8.290 nan 0.000 0.472 156 K N -0.485 119.820 120.400 -0.158 0.000 2.379 156 K HA 0.307 4.553 4.320 -0.122 0.000 0.194 156 K C 0.738 176.979 176.600 -0.599 0.000 1.031 156 K CA 1.195 57.350 56.287 -0.219 0.000 1.037 156 K CB 0.105 32.516 32.500 -0.148 0.000 0.824 156 K HN 1.138 nan 8.250 nan 0.000 0.516 157 c N -2.234 115.866 118.600 -0.834 0.000 3.284 157 c HA 0.578 5.074 4.570 -0.122 0.000 0.348 157 c C -1.255 172.299 174.090 -0.893 0.000 1.448 157 c CA -1.342 54.329 56.329 -1.097 0.000 1.223 157 c CB 0.894 43.066 42.510 -0.563 0.000 1.588 157 c HN 0.051 nan 8.230 nan 0.000 0.451 158 M N 3.205 122.437 119.600 -0.614 0.000 2.167 158 M HA 0.467 4.874 4.480 -0.122 0.000 0.333 158 M C -2.361 173.846 176.300 -0.155 0.000 1.030 158 M CA -1.432 53.699 55.300 -0.282 0.000 0.963 158 M CB 2.061 34.636 32.600 -0.040 0.000 1.589 158 M HN 0.608 nan 8.290 nan 0.000 0.431 159 P HA 0.260 nan 4.420 nan 0.000 0.272 159 P C -1.271 175.996 177.300 -0.056 0.000 1.230 159 P CA 0.037 63.020 63.100 -0.195 0.000 0.788 159 P CB 0.894 32.425 31.700 -0.282 0.000 0.949 160 F N 1.201 120.875 119.950 -0.459 0.000 2.652 160 F HA 0.460 4.913 4.527 -0.123 0.000 0.320 160 F C -2.079 173.465 175.800 -0.428 0.000 1.115 160 F CA -0.739 57.101 58.000 -0.267 0.000 1.053 160 F CB 0.927 39.829 39.000 -0.164 0.000 1.297 160 F HN 0.069 nan 8.300 nan 0.000 0.471 161 F N 5.102 124.899 119.950 -0.256 0.000 2.482 161 F HA 0.618 5.072 4.527 -0.123 0.000 0.331 161 F C 0.466 176.201 175.800 -0.110 0.000 1.115 161 F CA -0.851 57.122 58.000 -0.045 0.000 0.955 161 F CB 1.665 40.633 39.000 -0.054 0.000 1.136 161 F HN 0.294 nan 8.300 nan 0.000 0.452 162 R N 1.353 122.040 120.500 0.312 0.000 2.811 162 R HA 0.421 4.687 4.340 -0.122 0.000 0.265 162 R C 0.130 176.521 176.300 0.152 0.000 1.026 162 R CA -0.247 56.017 56.100 0.274 0.000 1.142 162 R CB 0.331 30.767 30.300 0.226 0.000 1.027 162 R HN 0.757 nan 8.270 nan 0.000 0.465 163 A N 1.189 124.093 122.820 0.140 0.000 2.366 163 A HA 0.412 4.658 4.320 -0.122 0.000 0.249 163 A C 0.601 178.255 177.584 0.116 0.000 1.084 163 A CA 0.035 52.121 52.037 0.083 0.000 0.794 163 A CB 0.307 19.353 19.000 0.077 0.000 1.034 163 A HN 0.755 nan 8.150 nan 0.000 0.491 164 G N -0.909 107.928 108.800 0.061 0.000 2.667 164 G HA2 0.511 4.397 3.960 -0.122 0.000 0.250 164 G HA3 0.511 4.397 3.960 -0.122 0.000 0.250 164 G C -0.488 174.533 174.900 0.202 0.000 1.212 164 G CA 0.114 45.267 45.100 0.087 0.000 0.874 164 G HN 1.344 nan 8.290 nan 0.000 0.561 165 F N -1.127 118.774 119.950 -0.082 0.000 2.628 165 F HA 0.591 5.044 4.527 -0.123 0.000 0.309 165 F C -0.034 175.724 175.800 -0.071 0.000 1.108 165 F CA -1.747 56.214 58.000 -0.064 0.000 0.971 165 F CB 0.217 39.190 39.000 -0.044 0.000 1.279 165 F HN 0.559 nan 8.300 nan 0.000 0.441 166 V N -0.598 119.330 119.914 0.024 0.000 3.976 166 V HA 0.205 4.252 4.120 -0.122 0.000 0.288 166 V C 1.198 177.189 176.094 -0.171 0.000 1.047 166 V CA -0.743 61.511 62.300 -0.076 0.000 1.072 166 V CB -0.369 31.457 31.823 0.004 0.000 1.191 166 V HN 1.397 nan 8.190 nan 0.000 0.464 167 c N -1.760 116.741 118.600 -0.165 0.000 0.168 167 c HA -0.164 4.332 4.570 -0.122 0.000 0.017 167 c C -0.610 173.203 174.090 -0.461 0.000 0.171 167 c CA 0.237 56.396 56.329 -0.283 0.000 0.499 167 c CB -2.688 39.648 42.510 -0.289 0.000 3.212 167 c HN 1.072 nan 8.230 nan 0.000 1.118 168 P HA -0.015 nan 4.420 nan 0.000 0.237 168 P C 0.711 177.675 177.300 -0.561 0.000 1.370 168 P CA 2.173 64.971 63.100 -0.503 0.000 1.019 168 P CB 0.079 31.482 31.700 -0.495 0.000 0.662 169 T N -4.000 110.267 114.554 -0.477 0.000 2.631 169 T HA 0.314 4.591 4.350 -0.122 0.000 0.217 169 T C -2.629 171.937 174.700 -0.223 0.000 0.958 169 T CA -0.405 61.424 62.100 -0.452 0.000 1.308 169 T CB -0.968 67.731 68.868 -0.282 0.000 1.866 169 T HN 0.087 nan 8.240 nan 0.000 0.429 170 P HA -0.140 nan 4.420 nan 0.000 0.298 170 P C -2.786 174.631 177.300 0.195 0.000 1.957 170 P CA 0.019 63.149 63.100 0.050 0.000 1.746 170 P CB -0.684 31.029 31.700 0.021 0.000 0.269 171 P HA 0.001 nan 4.420 nan 0.000 0.255 171 P C -0.887 176.571 177.300 0.263 0.000 1.173 171 P CA 1.094 64.299 63.100 0.175 0.000 0.780 171 P CB -0.273 31.482 31.700 0.093 0.000 0.758 172 Y N 2.936 123.293 120.300 0.094 0.000 2.605 172 Y HA 0.350 4.827 4.550 -0.122 0.000 0.343 172 Y C 0.877 176.760 175.900 -0.029 0.000 1.036 172 Y CA -0.495 57.663 58.100 0.096 0.000 1.065 172 Y CB 1.902 40.549 38.460 0.311 0.000 1.288 172 Y HN 0.425 nan 8.280 nan 0.000 0.481 173 Q N 0.217 119.482 119.800 -0.892 0.000 3.016 173 Q HA 0.325 4.591 4.340 -0.122 0.000 0.209 173 Q C 0.910 176.565 176.000 -0.575 0.000 1.139 173 Q CA 0.210 55.631 55.803 -0.636 0.000 0.342 173 Q CB 0.227 28.696 28.738 -0.449 0.000 5.522 173 Q HN 0.684 nan 8.270 nan 0.000 0.305 174 S N 1.243 116.663 115.700 -0.467 0.000 2.287 174 S HA -0.287 4.110 4.470 -0.122 0.000 0.522 174 S C 0.904 175.422 174.600 -0.137 0.000 0.946 174 S CA 2.165 60.222 58.200 -0.238 0.000 3.250 174 S CB -1.465 61.636 63.200 -0.166 0.000 2.279 174 S HN 0.469 nan 8.310 nan 0.000 0.548 175 L N 1.397 122.572 121.223 -0.079 0.000 2.469 175 L HA 0.600 4.866 4.340 -0.122 0.000 0.253 175 L C 0.555 177.417 176.870 -0.014 0.000 1.143 175 L CA -0.232 54.608 54.840 0.000 0.000 0.804 175 L CB 0.447 42.554 42.059 0.081 0.000 1.214 175 L HN 0.549 nan 8.230 nan 0.000 0.476 176 A N 1.427 124.271 122.820 0.040 0.000 2.445 176 A HA 0.210 4.457 4.320 -0.122 0.000 0.242 176 A C 0.021 177.647 177.584 0.070 0.000 1.075 176 A CA -0.188 51.885 52.037 0.059 0.000 0.777 176 A CB 0.074 19.191 19.000 0.194 0.000 1.013 176 A HN 0.743 nan 8.150 nan 0.000 0.493 177 R N 1.277 121.748 120.500 -0.047 0.000 2.421 177 R HA 0.124 4.391 4.340 -0.122 0.000 0.305 177 R C -0.859 175.532 176.300 0.152 0.000 1.039 177 R CA 0.281 56.350 56.100 -0.052 0.000 1.003 177 R CB 0.220 30.276 30.300 -0.407 0.000 0.959 177 R HN 0.677 nan 8.270 nan 0.000 0.427 178 E N 4.033 124.342 120.200 0.180 0.000 2.165 178 E HA 0.124 4.400 4.350 -0.122 0.000 0.266 178 E C -0.804 175.882 176.600 0.144 0.000 0.889 178 E CA -0.941 55.558 56.400 0.164 0.000 0.756 178 E CB 1.948 31.738 29.700 0.151 0.000 1.131 178 E HN 0.516 nan 8.360 nan 0.000 0.411 179 Q N 1.186 121.028 119.800 0.070 0.000 2.394 179 Q HA 0.342 4.609 4.340 -0.122 0.000 0.248 179 Q C 0.122 176.146 176.000 0.041 0.000 0.992 179 Q CA 0.059 55.867 55.803 0.009 0.000 0.888 179 Q CB 0.900 29.502 28.738 -0.227 0.000 1.257 179 Q HN 0.471 nan 8.270 nan 0.000 0.462 180 I N 1.514 122.093 120.570 0.014 0.000 2.612 180 I HA 0.151 4.248 4.170 -0.122 0.000 0.295 180 I C 0.018 176.140 176.117 0.009 0.000 1.011 180 I CA -0.494 60.805 61.300 -0.002 0.000 1.326 180 I CB 0.937 38.905 38.000 -0.053 0.000 1.427 180 I HN 0.499 nan 8.210 nan 0.000 0.537 181 N N 3.871 122.586 118.700 0.024 0.000 2.511 181 N HA 0.365 5.032 4.740 -0.122 0.000 0.249 181 N C -0.006 175.534 175.510 0.050 0.000 0.971 181 N CA -0.383 52.696 53.050 0.048 0.000 0.938 181 N CB 1.662 40.184 38.487 0.058 0.000 1.131 181 N HN 0.656 nan 8.380 nan 0.000 0.505 182 A N 2.622 125.474 122.820 0.053 0.000 2.291 182 A HA 0.303 4.549 4.320 -0.122 0.000 0.220 182 A C 0.043 177.719 177.584 0.153 0.000 1.262 182 A CA 0.075 52.157 52.037 0.076 0.000 0.867 182 A CB 0.011 19.019 19.000 0.013 0.000 0.888 182 A HN 0.374 nan 8.150 nan 0.000 0.487 183 V N -0.549 119.456 119.914 0.152 0.000 3.078 183 V HA 0.408 4.454 4.120 -0.122 0.000 0.311 183 V C 0.350 176.524 176.094 0.133 0.000 1.138 183 V CA -0.310 62.084 62.300 0.157 0.000 1.007 183 V CB 2.262 34.194 31.823 0.182 0.000 1.045 183 V HN 0.442 nan 8.190 nan 0.000 0.432 184 T N -0.483 114.164 114.554 0.154 0.000 2.899 184 T HA 0.220 4.496 4.350 -0.122 0.000 0.295 184 T C 0.972 175.728 174.700 0.094 0.000 1.033 184 T CA -0.027 62.172 62.100 0.165 0.000 1.084 184 T CB 1.276 70.322 68.868 0.297 0.000 0.979 184 T HN 0.513 nan 8.240 nan 0.000 0.532 185 S N 0.738 116.380 115.700 -0.098 0.000 2.489 185 S HA 0.184 4.580 4.470 -0.122 0.000 0.228 185 S C 0.155 174.634 174.600 -0.201 0.000 0.995 185 S CA 0.075 58.136 58.200 -0.231 0.000 0.934 185 S CB -0.488 62.461 63.200 -0.419 0.000 0.771 185 S HN 0.651 nan 8.310 nan 0.000 0.522 186 F N 1.307 121.365 119.950 0.179 0.000 2.399 186 F HA 0.306 4.759 4.527 -0.123 0.000 0.342 186 F C 0.522 176.479 175.800 0.262 0.000 1.106 186 F CA -0.803 57.338 58.000 0.234 0.000 1.196 186 F CB 0.325 39.473 39.000 0.246 0.000 1.163 186 F HN -0.071 nan 8.300 nan 0.000 0.547 187 L N 4.152 125.678 121.223 0.504 0.000 2.623 187 L HA 0.027 4.293 4.340 -0.122 0.000 0.281 187 L C -0.055 177.054 176.870 0.398 0.000 1.150 187 L CA 0.317 55.429 54.840 0.454 0.000 0.965 187 L CB -0.289 42.109 42.059 0.565 0.000 1.303 187 L HN 0.786 nan 8.230 nan 0.000 0.467 188 D N 2.272 122.871 120.400 0.331 0.000 2.602 188 D HA 0.108 4.675 4.640 -0.122 0.000 0.265 188 D C 0.616 177.067 176.300 0.252 0.000 1.454 188 D CA 0.282 54.446 54.000 0.272 0.000 0.795 188 D CB 0.416 41.373 40.800 0.261 0.000 1.140 188 D HN 0.374 nan 8.370 nan 0.000 0.486 189 A N 0.796 123.772 122.820 0.259 0.000 2.860 189 A HA -0.259 3.987 4.320 -0.122 0.000 0.267 189 A C 1.773 179.515 177.584 0.264 0.000 1.421 189 A CA 1.235 53.425 52.037 0.255 0.000 0.831 189 A CB -2.676 16.520 19.000 0.327 0.000 1.041 189 A HN 0.808 nan 8.150 nan 0.000 0.623 190 S N -0.396 115.441 115.700 0.228 0.000 2.465 190 S HA -0.133 4.264 4.470 -0.122 0.000 0.241 190 S C 1.701 176.382 174.600 0.134 0.000 1.000 190 S CA 1.381 59.702 58.200 0.202 0.000 0.964 190 S CB -0.927 62.384 63.200 0.184 0.000 0.763 190 S HN 1.784 nan 8.310 nan 0.000 0.512 191 L N -0.958 120.333 121.223 0.113 0.000 2.465 191 L HA 0.208 4.474 4.340 -0.122 0.000 0.224 191 L C 1.746 178.675 176.870 0.099 0.000 1.145 191 L CA 0.600 55.506 54.840 0.110 0.000 0.834 191 L CB -0.369 41.758 42.059 0.113 0.000 0.944 191 L HN 0.178 nan 8.230 nan 0.000 0.451 192 V N -1.261 118.638 119.914 -0.025 0.000 3.085 192 V HA 0.001 4.047 4.120 -0.122 0.000 0.245 192 V C 1.489 177.304 176.094 -0.465 0.000 1.114 192 V CA 0.867 63.003 62.300 -0.273 0.000 1.108 192 V CB -0.309 31.203 31.823 -0.518 0.000 0.798 192 V HN 0.397 nan 8.190 nan 0.000 0.471 193 Y N 0.512 120.832 120.300 0.034 0.000 2.430 193 Y HA 0.584 5.055 4.550 -0.131 0.000 0.248 193 Y C 1.350 177.266 175.900 0.026 0.000 1.108 193 Y CA 0.456 58.581 58.100 0.042 0.000 1.264 193 Y CB 0.820 39.320 38.460 0.068 0.000 1.172 193 Y HN 0.305 nan 8.280 nan 0.000 0.520 194 G N -0.031 108.832 108.800 0.104 0.000 2.662 194 G HA2 -0.158 3.729 3.960 -0.122 0.000 0.686 194 G HA3 -0.158 3.729 3.960 -0.122 0.000 0.686 194 G C 0.185 175.143 174.900 0.098 0.000 1.271 194 G CA -0.175 44.950 45.100 0.040 0.000 0.816 194 G HN 0.010 nan 8.290 nan 0.000 0.608 195 S N 0.150 115.897 115.700 0.078 0.000 2.603 195 S HA 0.303 4.699 4.470 -0.122 0.000 0.232 195 S C 0.406 175.060 174.600 0.091 0.000 1.016 195 S CA 0.481 58.744 58.200 0.105 0.000 0.976 195 S CB 0.369 63.640 63.200 0.117 0.000 0.921 195 S HN 0.572 nan 8.310 nan 0.000 0.516 196 E N 1.071 121.314 120.200 0.072 0.000 2.266 196 E HA 0.278 4.554 4.350 -0.122 0.000 0.268 196 E C -2.244 174.386 176.600 0.050 0.000 0.879 196 E CA -2.327 54.111 56.400 0.063 0.000 0.762 196 E CB 1.798 31.538 29.700 0.067 0.000 1.199 196 E HN -0.159 nan 8.360 nan 0.000 0.422 197 P HA -0.279 nan 4.420 nan 0.000 0.214 197 P C 1.408 178.717 177.300 0.015 0.000 1.163 197 P CA 1.743 64.858 63.100 0.026 0.000 0.889 197 P CB 0.151 31.863 31.700 0.020 0.000 0.790 198 S N -0.236 115.476 115.700 0.021 0.000 2.348 198 S HA -0.187 4.210 4.470 -0.122 0.000 0.221 198 S C 1.963 176.574 174.600 0.017 0.000 1.033 198 S CA 1.436 59.647 58.200 0.018 0.000 1.010 198 S CB -1.799 61.418 63.200 0.029 0.000 0.891 198 S HN 0.047 nan 8.310 nan 0.000 0.442 199 L N 2.322 123.561 121.223 0.027 0.000 2.127 199 L HA 0.121 4.387 4.340 -0.122 0.000 0.211 199 L C 2.575 179.439 176.870 -0.009 0.000 1.089 199 L CA 1.644 56.485 54.840 0.003 0.000 0.757 199 L CB -1.189 40.849 42.059 -0.035 0.000 0.899 199 L HN 0.378 nan 8.230 nan 0.000 0.434 200 A N -1.173 121.655 122.820 0.014 0.000 1.933 200 A HA -0.214 4.033 4.320 -0.122 0.000 0.218 200 A C 2.539 180.121 177.584 -0.004 0.000 1.175 200 A CA 1.905 53.966 52.037 0.041 0.000 0.628 200 A CB -1.060 17.985 19.000 0.074 0.000 0.814 200 A HN 0.623 nan 8.150 nan 0.000 0.444 201 S N -0.499 115.182 115.700 -0.032 0.000 2.357 201 S HA -0.192 4.204 4.470 -0.122 0.000 0.221 201 S C 2.191 176.761 174.600 -0.049 0.000 1.031 201 S CA 1.257 59.418 58.200 -0.066 0.000 0.982 201 S CB -0.498 62.668 63.200 -0.057 0.000 0.853 201 S HN 0.567 nan 8.310 nan 0.000 0.458 202 R N -0.089 120.395 120.500 -0.026 0.000 2.119 202 R HA -0.122 4.144 4.340 -0.122 0.000 0.246 202 R C 2.000 178.284 176.300 -0.028 0.000 1.146 202 R CA 1.737 57.827 56.100 -0.018 0.000 0.962 202 R CB -0.551 29.748 30.300 -0.001 0.000 0.863 202 R HN 0.417 nan 8.270 nan 0.000 0.442 203 L N 1.150 122.353 121.223 -0.033 0.000 2.141 203 L HA -0.066 4.200 4.340 -0.122 0.000 0.209 203 L C 0.910 177.754 176.870 -0.044 0.000 1.094 203 L CA 1.445 56.260 54.840 -0.043 0.000 0.763 203 L CB -0.736 41.300 42.059 -0.037 0.000 0.908 203 L HN 0.227 nan 8.230 nan 0.000 0.437 204 Q N -0.163 119.610 119.800 -0.046 0.000 2.354 204 Q HA 0.042 4.309 4.340 -0.122 0.000 0.244 204 Q C 0.137 176.108 176.000 -0.047 0.000 0.969 204 Q CA -0.371 55.398 55.803 -0.058 0.000 0.885 204 Q CB 0.510 29.157 28.738 -0.152 0.000 1.241 204 Q HN 0.077 nan 8.270 nan 0.000 0.461 205 N N 2.176 120.859 118.700 -0.028 0.000 2.406 205 N HA 0.108 4.774 4.740 -0.122 0.000 0.251 205 N C -0.501 175.000 175.510 -0.016 0.000 1.069 205 N CA 0.182 53.226 53.050 -0.011 0.000 0.947 205 N CB 0.500 38.994 38.487 0.013 0.000 1.111 205 N HN 0.560 nan 8.380 nan 0.000 0.497 206 L N 2.020 123.230 121.223 -0.021 0.000 2.906 206 L HA 0.156 4.423 4.340 -0.122 0.000 0.255 206 L C 1.186 178.051 176.870 -0.009 0.000 1.166 206 L CA 0.056 54.880 54.840 -0.026 0.000 0.977 206 L CB 0.317 42.349 42.059 -0.044 0.000 1.313 206 L HN 0.389 nan 8.230 nan 0.000 0.549 207 S N -0.275 115.426 115.700 0.003 0.000 2.562 207 S HA 0.046 4.442 4.470 -0.122 0.000 0.221 207 S C 0.714 175.323 174.600 0.016 0.000 0.975 207 S CA 0.221 58.428 58.200 0.010 0.000 0.918 207 S CB 0.020 63.230 63.200 0.017 0.000 0.772 207 S HN 0.530 nan 8.310 nan 0.000 0.531 208 S N 0.599 116.310 115.700 0.019 0.000 2.537 208 S HA 0.475 4.871 4.470 -0.122 0.000 0.270 208 S C -3.262 171.356 174.600 0.031 0.000 1.142 208 S CA -1.215 57.001 58.200 0.026 0.000 0.870 208 S CB 1.770 64.990 63.200 0.032 0.000 1.112 208 S HN -0.033 nan 8.310 nan 0.000 0.466 209 P HA 0.363 nan 4.420 nan 0.000 0.236 209 P C 0.024 177.363 177.300 0.065 0.000 1.709 209 P CA -0.274 62.853 63.100 0.045 0.000 0.942 209 P CB -0.510 31.216 31.700 0.044 0.000 1.615 210 L N -1.635 119.631 121.223 0.071 0.000 2.640 210 L HA 0.399 4.666 4.340 -0.122 0.000 0.230 210 L C 1.383 178.325 176.870 0.120 0.000 1.123 210 L CA 0.467 55.359 54.840 0.087 0.000 0.900 210 L CB -0.538 41.564 42.059 0.073 0.000 1.146 210 L HN 0.125 nan 8.230 nan 0.000 0.484 211 G N 1.239 110.116 108.800 0.129 0.000 2.272 211 G HA2 -0.251 3.636 3.960 -0.122 0.000 0.280 211 G HA3 -0.251 3.636 3.960 -0.122 0.000 0.280 211 G C -0.082 174.997 174.900 0.297 0.000 1.067 211 G CA -0.040 45.186 45.100 0.210 0.000 0.902 211 G HN 0.207 nan 8.290 nan 0.000 0.500 212 L N -0.221 121.108 121.223 0.177 0.000 2.375 212 L HA 0.658 4.925 4.340 -0.122 0.000 0.268 212 L C 1.085 177.976 176.870 0.035 0.000 1.058 212 L CA -1.170 53.757 54.840 0.144 0.000 0.803 212 L CB 1.114 43.231 42.059 0.097 0.000 1.212 212 L HN 0.107 nan 8.230 nan 0.000 0.451 213 M N 1.287 120.835 119.600 -0.086 0.000 2.314 213 M HA 0.352 4.758 4.480 -0.122 0.000 0.342 213 M C 0.149 176.400 176.300 -0.083 0.000 1.171 213 M CA -0.535 54.681 55.300 -0.140 0.000 1.098 213 M CB 1.484 33.914 32.600 -0.284 0.000 1.559 213 M HN 0.653 nan 8.290 nan 0.000 0.459 214 A N 2.572 125.347 122.820 -0.075 0.000 2.498 214 A HA 0.438 4.685 4.320 -0.122 0.000 0.239 214 A C -0.067 177.456 177.584 -0.100 0.000 1.068 214 A CA -0.407 51.591 52.037 -0.065 0.000 0.766 214 A CB -0.062 18.905 19.000 -0.055 0.000 1.003 214 A HN 0.800 nan 8.150 nan 0.000 0.497 215 V N 1.445 121.294 119.914 -0.109 0.000 2.823 215 V HA 0.491 4.537 4.120 -0.122 0.000 0.312 215 V C 0.173 176.116 176.094 -0.252 0.000 1.072 215 V CA -1.375 60.805 62.300 -0.199 0.000 0.937 215 V CB 1.654 33.342 31.823 -0.225 0.000 1.013 215 V HN 0.929 nan 8.190 nan 0.000 0.430 216 N N 2.916 121.404 118.700 -0.354 0.000 2.232 216 N HA -0.030 4.637 4.740 -0.122 0.000 0.251 216 N C 0.472 175.733 175.510 -0.414 0.000 1.242 216 N CA 0.549 53.352 53.050 -0.412 0.000 0.837 216 N CB 1.067 39.225 38.487 -0.548 0.000 1.079 216 N HN 0.853 nan 8.380 nan 0.000 0.461 217 Q N 2.164 121.842 119.800 -0.203 0.000 2.350 217 Q HA 0.052 4.319 4.340 -0.122 0.000 0.225 217 Q C 0.742 176.772 176.000 0.050 0.000 0.878 217 Q CA 0.398 56.187 55.803 -0.023 0.000 0.935 217 Q CB 0.295 29.072 28.738 0.066 0.000 1.099 217 Q HN 0.590 nan 8.270 nan 0.000 0.527 218 E N 1.050 121.247 120.200 -0.004 0.000 2.216 218 E HA 0.123 4.399 4.350 -0.122 0.000 0.192 218 E C -0.041 176.629 176.600 0.116 0.000 0.988 218 E CA 0.519 56.985 56.400 0.109 0.000 0.834 218 E CB 0.461 30.293 29.700 0.220 0.000 0.772 218 E HN 0.232 nan 8.360 nan 0.000 0.479 219 A N -0.638 122.152 122.820 -0.050 0.000 2.475 219 A HA 0.636 4.883 4.320 -0.122 0.000 0.301 219 A C -1.655 175.868 177.584 -0.100 0.000 1.059 219 A CA -0.742 51.346 52.037 0.084 0.000 0.710 219 A CB 0.751 19.859 19.000 0.180 0.000 1.288 219 A HN 0.124 nan 8.150 nan 0.000 0.408 220 W N -0.010 121.389 121.300 0.165 0.000 2.820 220 W HA 0.599 5.183 4.660 -0.126 0.000 0.350 220 W C -0.725 175.677 176.519 -0.196 0.000 1.116 220 W CA 0.063 57.379 57.345 -0.048 0.000 1.146 220 W CB 1.726 31.156 29.460 -0.050 0.000 1.433 220 W HN 0.635 nan 8.180 nan 0.000 0.561 221 D N -0.078 120.172 120.400 -0.249 0.000 2.408 221 D HA 0.213 4.779 4.640 -0.122 0.000 0.261 221 D C -0.490 175.744 176.300 -0.109 0.000 1.190 221 D CA -0.442 53.326 54.000 -0.385 0.000 0.910 221 D CB -0.449 39.867 40.800 -0.806 0.000 1.097 221 D HN 0.589 nan 8.370 nan 0.000 0.522 222 H N 2.109 121.238 119.070 0.098 0.000 2.655 222 H HA -0.190 4.292 4.556 -0.124 0.000 0.313 222 H C 1.325 176.729 175.328 0.127 0.000 1.141 222 H CA 0.822 56.936 56.048 0.110 0.000 1.138 222 H CB -1.191 28.657 29.762 0.144 0.000 1.446 222 H HN 0.710 nan 8.280 nan 0.000 0.415 223 G N -0.963 107.940 108.800 0.172 0.000 2.155 223 G HA2 -0.325 3.561 3.960 -0.122 0.000 0.257 223 G HA3 -0.325 3.561 3.960 -0.122 0.000 0.257 223 G C 0.152 175.151 174.900 0.165 0.000 0.983 223 G CA 0.514 45.661 45.100 0.079 0.000 0.676 223 G HN 0.493 nan 8.290 nan 0.000 0.528 224 L N -0.189 121.138 121.223 0.173 0.000 2.322 224 L HA 0.843 5.109 4.340 -0.122 0.000 0.269 224 L C 0.916 177.782 176.870 -0.006 0.000 1.012 224 L CA -0.710 54.163 54.840 0.054 0.000 0.815 224 L CB 1.754 43.760 42.059 -0.089 0.000 1.295 224 L HN 0.248 nan 8.230 nan 0.000 0.438 225 A N 0.965 123.723 122.820 -0.104 0.000 2.287 225 A HA 0.586 4.833 4.320 -0.122 0.000 0.273 225 A C -1.176 176.123 177.584 -0.476 0.000 1.091 225 A CA 0.026 51.871 52.037 -0.320 0.000 0.817 225 A CB 0.337 19.217 19.000 -0.201 0.000 1.069 225 A HN 0.597 nan 8.150 nan 0.000 0.492 226 Y N -0.794 119.245 120.300 -0.435 0.000 2.630 226 Y HA 0.497 4.973 4.550 -0.122 0.000 0.337 226 Y C 0.120 175.726 175.900 -0.491 0.000 1.051 226 Y CA -1.014 56.811 58.100 -0.459 0.000 1.121 226 Y CB 1.614 39.807 38.460 -0.445 0.000 1.299 226 Y HN 0.536 nan 8.280 nan 0.000 0.498 227 L N 3.069 124.049 121.223 -0.405 0.000 2.452 227 L HA 0.234 4.501 4.340 -0.122 0.000 0.267 227 L C -2.264 174.471 176.870 -0.226 0.000 1.188 227 L CA -1.649 52.989 54.840 -0.337 0.000 0.821 227 L CB 0.009 41.823 42.059 -0.410 0.000 1.102 227 L HN 0.292 nan 8.230 nan 0.000 0.470 228 P HA 0.043 nan 4.420 nan 0.000 0.271 228 P C -0.801 176.496 177.300 -0.005 0.000 1.233 228 P CA -0.092 62.925 63.100 -0.138 0.000 0.789 228 P CB 0.366 32.029 31.700 -0.062 0.000 0.951 229 F N 0.137 120.140 119.950 0.088 0.000 2.368 229 F HA 0.310 4.765 4.527 -0.121 0.000 0.315 229 F C 1.275 177.100 175.800 0.042 0.000 1.145 229 F CA -0.275 57.759 58.000 0.057 0.000 1.095 229 F CB 0.010 39.008 39.000 -0.003 0.000 1.286 229 F HN 0.182 nan 8.300 nan 0.000 0.530 230 N N 1.401 120.253 118.700 0.252 0.000 2.438 230 N HA 0.084 4.750 4.740 -0.122 0.000 0.282 230 N C 0.835 176.406 175.510 0.101 0.000 1.037 230 N CA -0.052 53.090 53.050 0.154 0.000 0.942 230 N CB 0.627 39.199 38.487 0.141 0.000 1.136 230 N HN 0.475 nan 8.380 nan 0.000 0.481 231 N N 2.280 121.032 118.700 0.087 0.000 2.089 231 N HA -0.246 4.420 4.740 -0.122 0.000 0.198 231 N C -0.077 175.450 175.510 0.028 0.000 1.017 231 N CA 1.053 54.136 53.050 0.054 0.000 0.880 231 N CB -0.213 38.304 38.487 0.050 0.000 1.042 231 N HN 0.677 nan 8.380 nan 0.000 0.446 232 R N 1.513 122.031 120.500 0.031 0.000 2.501 232 R HA -0.001 4.266 4.340 -0.122 0.000 0.319 232 R C -0.701 175.585 176.300 -0.023 0.000 0.913 232 R CA 0.732 56.831 56.100 -0.003 0.000 1.104 232 R CB 0.023 30.318 30.300 -0.007 0.000 0.901 232 R HN -0.006 nan 8.270 nan 0.000 0.407 233 K N 4.414 124.793 120.400 -0.034 0.000 2.378 233 K HA 0.418 4.665 4.320 -0.122 0.000 0.252 233 K C -2.006 174.561 176.600 -0.056 0.000 0.931 233 K CA -2.023 54.240 56.287 -0.040 0.000 0.794 233 K CB 1.860 34.342 32.500 -0.030 0.000 1.181 233 K HN 0.643 nan 8.250 nan 0.000 0.425 234 P HA 0.149 nan 4.420 nan 0.000 0.274 234 P C -0.965 176.300 177.300 -0.058 0.000 1.256 234 P CA -0.565 62.502 63.100 -0.054 0.000 0.795 234 P CB 1.128 32.788 31.700 -0.068 0.000 1.038 235 S N -0.063 115.619 115.700 -0.030 0.000 2.707 235 S HA 0.460 4.857 4.470 -0.122 0.000 0.303 235 S C -2.104 172.512 174.600 0.027 0.000 1.132 235 S CA -1.411 56.776 58.200 -0.021 0.000 1.046 235 S CB 1.244 64.427 63.200 -0.028 0.000 1.004 235 S HN 0.129 nan 8.310 nan 0.000 0.483 236 P HA 0.060 nan 4.420 nan 0.000 0.219 236 P C 1.121 178.521 177.300 0.166 0.000 1.150 236 P CA 0.742 63.894 63.100 0.088 0.000 0.814 236 P CB -0.032 31.575 31.700 -0.154 0.000 0.787 237 c N -0.623 118.056 118.600 0.132 0.000 2.432 237 c HA -0.056 4.441 4.570 -0.122 0.000 0.282 237 c C 2.602 176.734 174.090 0.070 0.000 1.388 237 c CA 0.586 56.990 56.329 0.125 0.000 1.777 237 c CB -1.652 40.892 42.510 0.057 0.000 1.882 237 c HN 0.354 nan 8.230 nan 0.000 0.520 238 E N 0.156 120.386 120.200 0.050 0.000 2.060 238 E HA -0.127 4.150 4.350 -0.122 0.000 0.189 238 E C 1.776 178.415 176.600 0.065 0.000 0.974 238 E CA 0.647 57.055 56.400 0.013 0.000 0.808 238 E CB -0.226 29.466 29.700 -0.012 0.000 0.768 238 E HN 0.619 nan 8.360 nan 0.000 0.453 239 F N 0.663 120.608 119.950 -0.008 0.000 2.373 239 F HA -0.141 4.312 4.527 -0.123 0.000 0.300 239 F C 1.619 177.436 175.800 0.029 0.000 1.080 239 F CA 0.699 58.715 58.000 0.027 0.000 1.417 239 F CB 0.101 39.154 39.000 0.088 0.000 1.070 239 F HN 0.062 nan 8.300 nan 0.000 0.546 240 I N 0.409 120.940 120.570 -0.066 0.000 2.928 240 I HA -0.067 4.029 4.170 -0.122 0.000 0.266 240 I C 0.217 176.260 176.117 -0.123 0.000 1.234 240 I CA 0.702 61.926 61.300 -0.128 0.000 1.483 240 I CB -0.296 37.706 38.000 0.003 0.000 1.097 240 I HN 0.211 nan 8.210 nan 0.000 0.455 241 N N -0.832 117.776 118.700 -0.153 0.000 2.827 241 N HA 0.027 4.694 4.740 -0.122 0.000 0.240 241 N C 0.558 175.925 175.510 -0.239 0.000 1.352 241 N CA 0.375 53.269 53.050 -0.260 0.000 0.760 241 N CB 0.643 38.831 38.487 -0.499 0.000 1.426 241 N HN -0.012 nan 8.380 nan 0.000 0.561 242 T N -1.032 113.400 114.554 -0.203 0.000 2.929 242 T HA -0.096 4.180 4.350 -0.122 0.000 0.271 242 T C 1.602 176.212 174.700 -0.151 0.000 1.085 242 T CA 1.500 63.513 62.100 -0.145 0.000 1.125 242 T CB -0.026 68.775 68.868 -0.112 0.000 0.874 242 T HN 0.313 nan 8.240 nan 0.000 0.494 243 T N 2.045 116.483 114.554 -0.194 0.000 2.701 243 T HA 0.103 4.380 4.350 -0.122 0.000 0.263 243 T C 2.522 177.097 174.700 -0.208 0.000 1.040 243 T CA 1.174 63.160 62.100 -0.191 0.000 1.147 243 T CB -0.642 68.094 68.868 -0.220 0.000 0.865 243 T HN 0.536 nan 8.240 nan 0.000 0.426 244 A N 0.892 123.533 122.820 -0.299 0.000 1.930 244 A HA 0.043 4.289 4.320 -0.122 0.000 0.217 244 A C 1.081 178.563 177.584 -0.170 0.000 1.175 244 A CA 0.800 52.676 52.037 -0.267 0.000 0.627 244 A CB -0.415 18.326 19.000 -0.432 0.000 0.815 244 A HN 0.555 nan 8.150 nan 0.000 0.443 245 R N -1.544 118.857 120.500 -0.164 0.000 3.092 245 R HA -0.126 4.141 4.340 -0.122 0.000 0.245 245 R C -1.218 174.968 176.300 -0.190 0.000 0.881 245 R CA 0.504 56.518 56.100 -0.144 0.000 0.614 245 R CB -1.922 28.303 30.300 -0.124 0.000 1.128 245 R HN 0.232 nan 8.270 nan 0.000 0.483 246 V N 2.255 122.057 119.914 -0.187 0.000 2.334 246 V HA 0.307 4.354 4.120 -0.122 0.000 0.281 246 V C -1.228 174.632 176.094 -0.389 0.000 1.016 246 V CA -1.775 60.322 62.300 -0.338 0.000 0.832 246 V CB 1.484 33.212 31.823 -0.158 0.000 0.999 246 V HN 0.213 nan 8.190 nan 0.000 0.439 247 P HA 0.091 nan 4.420 nan 0.000 0.271 247 P C 0.137 177.253 177.300 -0.308 0.000 1.238 247 P CA -0.261 62.616 63.100 -0.372 0.000 0.794 247 P CB 0.634 32.111 31.700 -0.371 0.000 0.959 248 c N -0.063 118.459 118.600 -0.129 0.000 2.705 248 c HA 0.259 4.756 4.570 -0.122 0.000 0.348 248 c C 0.966 175.015 174.090 -0.068 0.000 1.386 248 c CA -0.035 56.239 56.329 -0.093 0.000 2.361 248 c CB -1.208 41.362 42.510 0.100 0.000 2.486 248 c HN 0.375 nan 8.230 nan 0.000 0.728 249 F N 0.486 120.518 119.950 0.137 0.000 2.378 249 F HA 0.536 4.992 4.527 -0.118 0.000 0.325 249 F C 0.220 176.035 175.800 0.025 0.000 1.097 249 F CA -0.783 57.265 58.000 0.080 0.000 1.079 249 F CB 0.528 39.523 39.000 -0.009 0.000 1.240 249 F HN 0.210 nan 8.300 nan 0.000 0.519 250 L N 2.475 123.818 121.223 0.200 0.000 2.265 250 L HA 0.745 5.011 4.340 -0.122 0.000 0.289 250 L C -0.392 176.433 176.870 -0.075 0.000 1.033 250 L CA -0.005 54.867 54.840 0.053 0.000 0.814 250 L CB 0.058 42.148 42.059 0.053 0.000 1.203 250 L HN 0.697 nan 8.230 nan 0.000 0.423 251 A N 3.015 125.724 122.820 -0.185 0.000 2.483 251 A HA 0.689 4.936 4.320 -0.122 0.000 0.286 251 A C 0.872 178.273 177.584 -0.305 0.000 1.207 251 A CA -0.099 51.773 52.037 -0.275 0.000 0.764 251 A CB 0.725 19.428 19.000 -0.495 0.000 1.341 251 A HN 0.734 nan 8.150 nan 0.000 0.428 252 G N -0.849 107.809 108.800 -0.236 0.000 2.598 252 G HA2 0.144 4.030 3.960 -0.122 0.000 0.215 252 G HA3 0.144 4.030 3.960 -0.122 0.000 0.215 252 G C 0.222 174.985 174.900 -0.228 0.000 1.131 252 G CA 1.126 46.108 45.100 -0.196 0.000 0.785 252 G HN 0.720 nan 8.290 nan 0.000 0.539 253 D N -1.484 118.771 120.400 -0.241 0.000 2.646 253 D HA 0.248 4.815 4.640 -0.122 0.000 0.245 253 D C -0.001 176.139 176.300 -0.266 0.000 1.099 253 D CA -0.835 53.036 54.000 -0.216 0.000 0.849 253 D CB 1.550 42.310 40.800 -0.067 0.000 1.448 253 D HN 0.001 nan 8.370 nan 0.000 0.489 254 F N 1.613 121.501 119.950 -0.103 0.000 2.502 254 F HA 0.061 4.516 4.527 -0.119 0.000 0.298 254 F C 2.260 178.009 175.800 -0.084 0.000 1.111 254 F CA 0.408 58.373 58.000 -0.059 0.000 1.445 254 F CB 0.323 39.350 39.000 0.044 0.000 1.081 254 F HN 0.181 nan 8.300 nan 0.000 0.558 255 R N -0.194 120.266 120.500 -0.067 0.000 2.310 255 R HA 0.142 4.408 4.340 -0.122 0.000 0.202 255 R C 2.134 178.447 176.300 0.022 0.000 0.933 255 R CA 0.456 56.508 56.100 -0.080 0.000 1.054 255 R CB -0.232 29.810 30.300 -0.430 0.000 0.985 255 R HN 0.153 nan 8.270 nan 0.000 0.489 256 A N 0.694 123.504 122.820 -0.017 0.000 2.084 256 A HA -0.146 4.101 4.320 -0.122 0.000 0.221 256 A C 1.646 179.260 177.584 0.049 0.000 1.161 256 A CA 1.623 53.623 52.037 -0.061 0.000 0.653 256 A CB -0.066 18.596 19.000 -0.562 0.000 0.802 256 A HN 0.221 nan 8.150 nan 0.000 0.457 257 S N -0.754 114.968 115.700 0.036 0.000 2.554 257 S HA 0.079 4.475 4.470 -0.122 0.000 0.226 257 S C 1.380 175.756 174.600 -0.372 0.000 0.980 257 S CA 0.121 58.321 58.200 0.001 0.000 0.939 257 S CB 0.265 63.544 63.200 0.131 0.000 0.832 257 S HN 0.638 nan 8.310 nan 0.000 0.486 258 E N 2.176 122.091 120.200 -0.475 0.000 2.086 258 E HA -0.230 4.046 4.350 -0.122 0.000 0.200 258 E C 0.468 176.796 176.600 -0.454 0.000 1.012 258 E CA 1.597 57.501 56.400 -0.827 0.000 0.812 258 E CB 0.124 29.649 29.700 -0.292 0.000 0.743 258 E HN 0.771 nan 8.360 nan 0.000 0.453 259 Q N -1.727 117.978 119.800 -0.160 0.000 2.501 259 Q HA 0.353 4.619 4.340 -0.122 0.000 0.288 259 Q C 0.764 176.740 176.000 -0.040 0.000 1.051 259 Q CA -0.436 55.344 55.803 -0.037 0.000 0.788 259 Q CB 0.704 29.493 28.738 0.085 0.000 1.469 259 Q HN 0.019 nan 8.270 nan 0.000 0.416 260 I N 0.209 120.744 120.570 -0.058 0.000 2.315 260 I HA -0.140 3.957 4.170 -0.122 0.000 0.248 260 I C 0.699 176.806 176.117 -0.018 0.000 1.117 260 I CA 1.022 62.294 61.300 -0.047 0.000 1.404 260 I CB 0.203 38.136 38.000 -0.112 0.000 1.071 260 I HN 0.750 nan 8.210 nan 0.000 0.419 261 L N 0.161 121.370 121.223 -0.023 0.000 2.551 261 L HA -0.085 4.181 4.340 -0.122 0.000 0.228 261 L C 1.783 178.659 176.870 0.011 0.000 1.153 261 L CA 1.233 56.071 54.840 -0.003 0.000 0.851 261 L CB -0.623 41.435 42.059 -0.002 0.000 0.959 261 L HN 0.323 nan 8.230 nan 0.000 0.451 262 L N -1.234 119.996 121.223 0.012 0.000 2.253 262 L HA 0.232 4.499 4.340 -0.122 0.000 0.205 262 L C 2.415 179.354 176.870 0.115 0.000 1.078 262 L CA 1.478 56.333 54.840 0.025 0.000 0.805 262 L CB -0.622 41.438 42.059 0.002 0.000 0.963 262 L HN 0.057 nan 8.230 nan 0.000 0.459 263 A N -0.543 122.349 122.820 0.121 0.000 1.908 263 A HA -0.205 4.041 4.320 -0.122 0.000 0.218 263 A C 2.199 179.819 177.584 0.060 0.000 1.181 263 A CA 2.432 54.558 52.037 0.149 0.000 0.627 263 A CB -1.365 17.776 19.000 0.234 0.000 0.818 263 A HN 0.515 nan 8.150 nan 0.000 0.445 264 T N 0.566 115.144 114.554 0.039 0.000 2.624 264 T HA -0.198 4.078 4.350 -0.122 0.000 0.268 264 T C 2.204 176.925 174.700 0.035 0.000 1.041 264 T CA 2.229 64.341 62.100 0.020 0.000 1.159 264 T CB -0.646 68.237 68.868 0.024 0.000 0.863 264 T HN 0.667 nan 8.240 nan 0.000 0.434 265 A N 1.315 124.169 122.820 0.057 0.000 1.902 265 A HA -0.202 4.045 4.320 -0.122 0.000 0.217 265 A C 2.142 179.725 177.584 -0.002 0.000 1.181 265 A CA 1.557 53.639 52.037 0.075 0.000 0.623 265 A CB -0.918 18.131 19.000 0.082 0.000 0.818 265 A HN 0.576 nan 8.150 nan 0.000 0.443 266 H N -0.720 118.340 119.070 -0.018 0.000 2.352 266 H HA -0.130 4.353 4.556 -0.121 0.000 0.299 266 H C 2.521 177.781 175.328 -0.112 0.000 1.097 266 H CA 2.112 58.120 56.048 -0.067 0.000 1.311 266 H CB -0.393 29.317 29.762 -0.086 0.000 1.377 266 H HN 0.602 nan 8.280 nan 0.000 0.504 267 T N -0.023 114.521 114.554 -0.017 0.000 2.942 267 T HA -0.062 4.215 4.350 -0.122 0.000 0.265 267 T C 2.064 176.707 174.700 -0.094 0.000 1.062 267 T CA 0.340 62.378 62.100 -0.104 0.000 1.139 267 T CB -0.120 68.643 68.868 -0.174 0.000 0.883 267 T HN -0.020 nan 8.240 nan 0.000 0.468 268 L N 1.082 122.266 121.223 -0.065 0.000 2.079 268 L HA 0.101 4.368 4.340 -0.122 0.000 0.210 268 L C 2.506 179.305 176.870 -0.118 0.000 1.081 268 L CA 1.381 56.161 54.840 -0.100 0.000 0.752 268 L CB -1.155 40.855 42.059 -0.082 0.000 0.896 268 L HN 0.361 nan 8.230 nan 0.000 0.433 269 L N -1.758 119.422 121.223 -0.072 0.000 2.027 269 L HA -0.216 4.051 4.340 -0.122 0.000 0.206 269 L C 2.496 179.310 176.870 -0.093 0.000 1.074 269 L CA 0.681 55.477 54.840 -0.074 0.000 0.745 269 L CB -0.588 41.454 42.059 -0.029 0.000 0.898 269 L HN 0.225 nan 8.230 nan 0.000 0.433 270 L N 0.108 121.269 121.223 -0.103 0.000 2.013 270 L HA -0.257 4.009 4.340 -0.122 0.000 0.212 270 L C 2.789 179.612 176.870 -0.078 0.000 1.073 270 L CA 1.812 56.581 54.840 -0.119 0.000 0.753 270 L CB -0.449 41.524 42.059 -0.143 0.000 0.890 270 L HN 0.088 nan 8.230 nan 0.000 0.432 271 R N -0.868 119.570 120.500 -0.104 0.000 2.091 271 R HA -0.231 4.035 4.340 -0.122 0.000 0.238 271 R C 2.229 178.468 176.300 -0.102 0.000 1.136 271 R CA 1.523 57.560 56.100 -0.104 0.000 0.959 271 R CB -0.339 29.880 30.300 -0.136 0.000 0.856 271 R HN 0.392 nan 8.270 nan 0.000 0.437 272 E N -0.110 120.008 120.200 -0.137 0.000 2.153 272 E HA -0.220 4.057 4.350 -0.122 0.000 0.194 272 E C 1.619 178.155 176.600 -0.108 0.000 0.988 272 E CA 1.712 58.004 56.400 -0.180 0.000 0.811 272 E CB -0.142 29.387 29.700 -0.284 0.000 0.746 272 E HN 0.487 nan 8.360 nan 0.000 0.466 273 H N -0.325 118.671 119.070 -0.124 0.000 2.256 273 H HA -0.072 4.416 4.556 -0.113 0.000 0.299 273 H C 1.771 177.063 175.328 -0.060 0.000 1.071 273 H CA 2.144 58.151 56.048 -0.068 0.000 1.280 273 H CB -0.173 29.579 29.762 -0.017 0.000 1.370 273 H HN 0.117 nan 8.280 nan 0.000 0.490 274 N N 0.319 119.189 118.700 0.283 0.000 2.132 274 N HA -0.191 4.476 4.740 -0.122 0.000 0.191 274 N C 2.010 177.537 175.510 0.029 0.000 1.015 274 N CA 1.333 54.491 53.050 0.180 0.000 0.864 274 N CB -0.393 38.147 38.487 0.089 0.000 1.006 274 N HN 0.399 nan 8.380 nan 0.000 0.430 275 R N -0.000 120.477 120.500 -0.038 0.000 2.073 275 R HA -0.040 4.227 4.340 -0.122 0.000 0.234 275 R C 1.651 177.880 176.300 -0.119 0.000 1.134 275 R CA 0.853 56.902 56.100 -0.086 0.000 0.952 275 R CB -0.253 29.971 30.300 -0.126 0.000 0.850 275 R HN 0.076 nan 8.270 nan 0.000 0.433 276 L N 0.674 121.792 121.223 -0.174 0.000 2.042 276 L HA -0.136 4.130 4.340 -0.122 0.000 0.210 276 L C 2.453 179.210 176.870 -0.189 0.000 1.076 276 L CA 2.090 56.790 54.840 -0.232 0.000 0.749 276 L CB -1.325 40.543 42.059 -0.318 0.000 0.893 276 L HN 0.289 nan 8.230 nan 0.000 0.432 277 A N -0.979 121.744 122.820 -0.163 0.000 1.898 277 A HA -0.190 4.057 4.320 -0.122 0.000 0.216 277 A C 2.464 180.042 177.584 -0.009 0.000 1.181 277 A CA 1.272 53.266 52.037 -0.073 0.000 0.620 277 A CB -0.356 18.653 19.000 0.016 0.000 0.819 277 A HN 0.335 nan 8.150 nan 0.000 0.442 278 R N -0.552 119.941 120.500 -0.012 0.000 2.075 278 R HA -0.119 4.148 4.340 -0.122 0.000 0.230 278 R C 2.186 178.470 176.300 -0.026 0.000 1.140 278 R CA 1.417 57.513 56.100 -0.007 0.000 0.928 278 R CB -0.401 29.893 30.300 -0.011 0.000 0.834 278 R HN 0.431 nan 8.270 nan 0.000 0.429 279 E N 0.800 120.967 120.200 -0.056 0.000 2.086 279 E HA -0.237 4.039 4.350 -0.122 0.000 0.205 279 E C 2.010 178.575 176.600 -0.059 0.000 1.027 279 E CA 1.272 57.631 56.400 -0.070 0.000 0.830 279 E CB -0.373 29.263 29.700 -0.107 0.000 0.751 279 E HN 0.119 nan 8.360 nan 0.000 0.456 280 L N 1.088 122.281 121.223 -0.051 0.000 2.012 280 L HA -0.189 4.078 4.340 -0.122 0.000 0.210 280 L C 2.356 179.239 176.870 0.021 0.000 1.073 280 L CA 1.703 56.548 54.840 0.009 0.000 0.748 280 L CB -0.869 41.250 42.059 0.100 0.000 0.891 280 L HN 0.059 nan 8.230 nan 0.000 0.431 281 K N -0.163 120.264 120.400 0.045 0.000 2.152 281 K HA -0.188 4.058 4.320 -0.122 0.000 0.206 281 K C 2.045 178.635 176.600 -0.018 0.000 1.048 281 K CA 1.529 57.841 56.287 0.043 0.000 0.933 281 K CB -0.105 32.428 32.500 0.056 0.000 0.721 281 K HN 0.165 nan 8.250 nan 0.000 0.447 282 K N -0.182 120.200 120.400 -0.031 0.000 2.057 282 K HA -0.110 4.136 4.320 -0.122 0.000 0.207 282 K C 2.057 178.613 176.600 -0.073 0.000 1.049 282 K CA 1.530 57.790 56.287 -0.045 0.000 0.931 282 K CB -0.168 32.308 32.500 -0.040 0.000 0.714 282 K HN 0.113 nan 8.250 nan 0.000 0.440 283 L N 0.916 122.081 121.223 -0.097 0.000 2.109 283 L HA -0.108 4.158 4.340 -0.122 0.000 0.207 283 L C 0.446 177.182 176.870 -0.224 0.000 1.086 283 L CA 1.107 55.868 54.840 -0.132 0.000 0.760 283 L CB 0.060 42.051 42.059 -0.112 0.000 0.910 283 L HN 0.113 nan 8.230 nan 0.000 0.437 284 N N -0.800 117.706 118.700 -0.322 0.000 2.844 284 N HA 0.200 4.867 4.740 -0.122 0.000 0.268 284 N C -2.122 173.224 175.510 -0.274 0.000 1.574 284 N CA -0.925 51.815 53.050 -0.518 0.000 0.838 284 N CB 1.054 38.730 38.487 -1.351 0.000 1.177 284 N HN -0.019 nan 8.380 nan 0.000 0.495 285 P HA -0.092 nan 4.420 nan 0.000 0.228 285 P C 0.839 178.146 177.300 0.011 0.000 1.151 285 P CA 1.132 64.207 63.100 -0.041 0.000 0.770 285 P CB 0.444 32.123 31.700 -0.036 0.000 0.786 286 Q N -3.208 116.593 119.800 0.002 0.000 2.408 286 Q HA 0.022 4.289 4.340 -0.122 0.000 0.205 286 Q C 0.475 176.618 176.000 0.238 0.000 0.919 286 Q CA 0.090 55.947 55.803 0.091 0.000 0.932 286 Q CB -0.895 27.887 28.738 0.074 0.000 1.058 286 Q HN 0.166 nan 8.270 nan 0.000 0.517 287 W N 2.038 123.364 121.300 0.042 0.000 2.089 287 W HA 0.159 4.737 4.660 -0.137 0.000 0.355 287 W C 0.429 176.974 176.519 0.043 0.000 1.305 287 W CA -0.686 56.689 57.345 0.050 0.000 1.281 287 W CB 0.154 29.650 29.460 0.059 0.000 1.183 287 W HN 0.040 nan 8.180 nan 0.000 0.604 288 D N -0.029 120.517 120.400 0.244 0.000 2.193 288 D HA 0.184 4.751 4.640 -0.122 0.000 0.249 288 D C 1.241 177.598 176.300 0.095 0.000 1.034 288 D CA 0.190 54.262 54.000 0.120 0.000 0.902 288 D CB 1.670 42.496 40.800 0.044 0.000 1.182 288 D HN 0.477 nan 8.370 nan 0.000 0.436 289 G N 2.083 110.926 108.800 0.072 0.000 2.719 289 G HA2 -0.375 3.511 3.960 -0.122 0.000 0.219 289 G HA3 -0.375 3.511 3.960 -0.122 0.000 0.219 289 G C 1.322 176.252 174.900 0.051 0.000 1.234 289 G CA 1.523 46.657 45.100 0.056 0.000 0.788 289 G HN 0.538 nan 8.290 nan 0.000 0.619 290 E N 0.338 120.546 120.200 0.013 0.000 2.028 290 E HA -0.089 4.187 4.350 -0.122 0.000 0.191 290 E C 2.386 178.978 176.600 -0.013 0.000 0.988 290 E CA 1.693 58.092 56.400 -0.002 0.000 0.799 290 E CB -0.297 29.388 29.700 -0.026 0.000 0.755 290 E HN 0.399 nan 8.360 nan 0.000 0.447 291 K N -0.264 120.099 120.400 -0.061 0.000 2.063 291 K HA -0.117 4.130 4.320 -0.122 0.000 0.208 291 K C 1.938 178.421 176.600 -0.197 0.000 1.048 291 K CA 1.228 57.395 56.287 -0.200 0.000 0.928 291 K CB -0.308 32.001 32.500 -0.318 0.000 0.713 291 K HN 0.142 nan 8.250 nan 0.000 0.442 292 L N 0.290 121.507 121.223 -0.010 0.000 2.046 292 L HA -0.189 4.078 4.340 -0.122 0.000 0.208 292 L C 2.239 179.104 176.870 -0.008 0.000 1.077 292 L CA 1.796 56.669 54.840 0.056 0.000 0.747 292 L CB -1.400 40.740 42.059 0.136 0.000 0.896 292 L HN 0.309 nan 8.230 nan 0.000 0.432 293 Y N 1.139 121.397 120.300 -0.070 0.000 2.030 293 Y HA -0.314 4.169 4.550 -0.113 0.000 0.274 293 Y C 2.831 178.601 175.900 -0.217 0.000 1.153 293 Y CA 1.918 59.999 58.100 -0.032 0.000 1.115 293 Y CB -0.245 38.199 38.460 -0.028 0.000 0.969 293 Y HN 0.214 nan 8.280 nan 0.000 0.488 294 Q N 0.291 119.867 119.800 -0.374 0.000 2.096 294 Q HA -0.205 4.061 4.340 -0.122 0.000 0.204 294 Q C 2.075 177.634 176.000 -0.734 0.000 0.982 294 Q CA 1.838 57.152 55.803 -0.814 0.000 0.850 294 Q CB -0.413 27.454 28.738 -1.451 0.000 0.901 294 Q HN 0.640 nan 8.270 nan 0.000 0.422 295 E N 0.641 120.536 120.200 -0.509 0.000 2.051 295 E HA -0.109 4.167 4.350 -0.122 0.000 0.192 295 E C 1.999 178.485 176.600 -0.190 0.000 0.991 295 E CA 1.084 57.363 56.400 -0.201 0.000 0.799 295 E CB -0.250 29.402 29.700 -0.080 0.000 0.748 295 E HN 0.324 nan 8.360 nan 0.000 0.449 296 A N 1.730 124.366 122.820 -0.307 0.000 1.883 296 A HA -0.242 4.005 4.320 -0.122 0.000 0.217 296 A C 2.231 179.601 177.584 -0.358 0.000 1.186 296 A CA 1.976 53.767 52.037 -0.409 0.000 0.624 296 A CB -0.628 17.958 19.000 -0.690 0.000 0.822 296 A HN 0.170 nan 8.150 nan 0.000 0.444 297 R N -0.222 119.998 120.500 -0.466 0.000 2.127 297 R HA -0.174 4.092 4.340 -0.122 0.000 0.238 297 R C 2.210 178.349 176.300 -0.269 0.000 1.134 297 R CA 1.971 57.767 56.100 -0.506 0.000 0.975 297 R CB -0.222 29.427 30.300 -1.085 0.000 0.865 297 R HN 0.580 nan 8.270 nan 0.000 0.447 298 K N 0.296 120.587 120.400 -0.182 0.000 2.062 298 K HA -0.064 4.182 4.320 -0.122 0.000 0.205 298 K C 2.021 178.780 176.600 0.264 0.000 1.051 298 K CA 1.241 57.553 56.287 0.042 0.000 0.941 298 K CB -0.058 32.485 32.500 0.071 0.000 0.719 298 K HN 0.137 nan 8.250 nan 0.000 0.440 299 I N 1.271 121.960 120.570 0.199 0.000 2.151 299 I HA -0.323 3.773 4.170 -0.122 0.000 0.243 299 I C 2.266 178.423 176.117 0.067 0.000 1.080 299 I CA 0.870 62.234 61.300 0.107 0.000 1.339 299 I CB -0.282 37.621 38.000 -0.163 0.000 1.039 299 I HN 0.197 nan 8.210 nan 0.000 0.409 300 L N 0.946 122.198 121.223 0.048 0.000 2.012 300 L HA -0.166 4.101 4.340 -0.122 0.000 0.210 300 L C 2.422 179.440 176.870 0.247 0.000 1.073 300 L CA 2.357 57.278 54.840 0.136 0.000 0.748 300 L CB -1.287 40.877 42.059 0.175 0.000 0.891 300 L HN 0.266 nan 8.230 nan 0.000 0.431 301 G N -1.667 107.258 108.800 0.207 0.000 2.448 301 G HA2 -0.225 3.662 3.960 -0.122 0.000 0.219 301 G HA3 -0.225 3.662 3.960 -0.122 0.000 0.219 301 G C 1.570 176.572 174.900 0.170 0.000 1.127 301 G CA 0.746 45.973 45.100 0.212 0.000 0.766 301 G HN 0.612 nan 8.290 nan 0.000 0.552 302 A N 0.230 123.138 122.820 0.147 0.000 1.969 302 A HA 0.160 4.407 4.320 -0.122 0.000 0.218 302 A C 2.047 179.535 177.584 -0.160 0.000 1.169 302 A CA 1.319 53.330 52.037 -0.044 0.000 0.635 302 A CB -0.407 18.529 19.000 -0.107 0.000 0.810 302 A HN 0.396 nan 8.150 nan 0.000 0.445 303 F N 0.818 120.701 119.950 -0.111 0.000 2.039 303 F HA -0.134 4.282 4.527 -0.185 0.000 0.294 303 F C 2.212 178.048 175.800 0.060 0.000 1.130 303 F CA 2.088 60.037 58.000 -0.086 0.000 1.189 303 F CB -0.579 38.393 39.000 -0.047 0.000 0.983 303 F HN -0.001 nan 8.300 nan 0.000 0.471 304 V N 0.753 120.782 119.914 0.192 0.000 2.439 304 V HA -0.381 3.666 4.120 -0.122 0.000 0.253 304 V C 2.307 178.560 176.094 0.265 0.000 1.074 304 V CA 2.416 64.921 62.300 0.342 0.000 1.076 304 V CB -0.969 31.104 31.823 0.416 0.000 0.664 304 V HN 0.498 nan 8.190 nan 0.000 0.461 305 Q N -0.911 118.960 119.800 0.119 0.000 2.096 305 Q HA -0.049 4.218 4.340 -0.122 0.000 0.197 305 Q C 2.299 178.350 176.000 0.085 0.000 0.964 305 Q CA 1.485 57.364 55.803 0.125 0.000 0.838 305 Q CB -0.108 28.492 28.738 -0.229 0.000 0.906 305 Q HN 0.581 nan 8.270 nan 0.000 0.444 306 I N 0.671 121.115 120.570 -0.209 0.000 2.202 306 I HA -0.249 3.848 4.170 -0.122 0.000 0.242 306 I C 1.996 178.062 176.117 -0.084 0.000 1.091 306 I CA 0.731 61.902 61.300 -0.214 0.000 1.368 306 I CB -0.186 37.500 38.000 -0.523 0.000 1.058 306 I HN 0.226 nan 8.210 nan 0.000 0.410 307 I N 0.467 120.883 120.570 -0.257 0.000 2.286 307 I HA -0.228 3.869 4.170 -0.122 0.000 0.248 307 I C 2.554 178.698 176.117 0.045 0.000 1.115 307 I CA 1.638 62.811 61.300 -0.212 0.000 1.392 307 I CB -1.865 35.784 38.000 -0.585 0.000 1.065 307 I HN 0.259 nan 8.210 nan 0.000 0.418 308 T N 1.333 116.050 114.554 0.272 0.000 2.643 308 T HA -0.146 4.131 4.350 -0.122 0.000 0.264 308 T C 1.793 176.662 174.700 0.281 0.000 1.045 308 T CA 1.591 63.954 62.100 0.438 0.000 1.155 308 T CB -0.381 68.837 68.868 0.583 0.000 0.863 308 T HN 0.093 nan 8.240 nan 0.000 0.420 309 F N 0.823 120.912 119.950 0.231 0.000 2.293 309 F HA 0.206 4.658 4.527 -0.126 0.000 0.297 309 F C 2.579 178.479 175.800 0.167 0.000 1.089 309 F CA 0.534 58.674 58.000 0.233 0.000 1.377 309 F CB -0.212 39.057 39.000 0.449 0.000 1.051 309 F HN -0.043 nan 8.300 nan 0.000 0.511 310 R N 0.075 120.760 120.500 0.308 0.000 2.080 310 R HA -0.064 4.203 4.340 -0.122 0.000 0.222 310 R C 1.049 177.422 176.300 0.122 0.000 1.107 310 R CA 1.670 57.887 56.100 0.196 0.000 0.980 310 R CB -0.053 30.344 30.300 0.161 0.000 0.879 310 R HN 0.143 nan 8.270 nan 0.000 0.439 311 D N -1.253 119.215 120.400 0.113 0.000 2.422 311 D HA -0.056 4.511 4.640 -0.122 0.000 0.218 311 D C 1.134 177.431 176.300 -0.005 0.000 1.047 311 D CA 0.475 54.552 54.000 0.128 0.000 0.885 311 D CB 0.009 40.994 40.800 0.308 0.000 1.035 311 D HN 0.206 nan 8.370 nan 0.000 0.502 312 Y N 1.345 121.497 120.300 -0.247 0.000 2.441 312 Y HA 0.221 4.697 4.550 -0.124 0.000 0.288 312 Y C 1.972 177.766 175.900 -0.176 0.000 1.118 312 Y CA 0.525 58.406 58.100 -0.365 0.000 1.215 312 Y CB -0.106 38.159 38.460 -0.325 0.000 1.118 312 Y HN -0.220 nan 8.280 nan 0.000 0.547 313 L N 0.623 121.680 121.223 -0.277 0.000 2.005 313 L HA -0.088 4.178 4.340 -0.122 0.000 0.207 313 L C -0.469 176.233 176.870 -0.281 0.000 1.072 313 L CA 1.123 55.701 54.840 -0.437 0.000 0.744 313 L CB -1.642 40.080 42.059 -0.561 0.000 0.895 313 L HN 0.107 nan 8.230 nan 0.000 0.433 314 P HA -0.207 nan 4.420 nan 0.000 0.218 314 P C 1.309 178.542 177.300 -0.112 0.000 1.147 314 P CA 1.634 64.678 63.100 -0.094 0.000 0.827 314 P CB -0.156 31.522 31.700 -0.037 0.000 0.778 315 I N -6.592 113.890 120.570 -0.147 0.000 3.976 315 I HA 0.123 4.220 4.170 -0.122 0.000 0.337 315 I C 1.110 177.163 176.117 -0.107 0.000 1.359 315 I CA 0.043 61.265 61.300 -0.130 0.000 1.098 315 I CB 0.085 38.001 38.000 -0.140 0.000 1.027 315 I HN -0.262 nan 8.210 nan 0.000 0.394 316 V N 0.408 120.214 119.914 -0.181 0.000 2.788 316 V HA 0.068 4.115 4.120 -0.122 0.000 0.241 316 V C 2.051 178.041 176.094 -0.174 0.000 1.083 316 V CA 0.692 62.888 62.300 -0.174 0.000 1.103 316 V CB 0.259 31.863 31.823 -0.365 0.000 0.800 316 V HN 0.275 nan 8.190 nan 0.000 0.476 317 L N 0.303 121.434 121.223 -0.153 0.000 2.209 317 L HA 0.420 4.687 4.340 -0.122 0.000 0.207 317 L C 1.670 178.517 176.870 -0.039 0.000 1.094 317 L CA 1.674 56.470 54.840 -0.073 0.000 0.790 317 L CB -1.312 40.736 42.059 -0.020 0.000 0.932 317 L HN 0.489 nan 8.230 nan 0.000 0.447 318 G N -0.226 108.540 108.800 -0.056 0.000 2.514 318 G HA2 -0.388 3.498 3.960 -0.122 0.000 0.265 318 G HA3 -0.388 3.498 3.960 -0.122 0.000 0.265 318 G C 1.046 175.931 174.900 -0.026 0.000 1.150 318 G CA 0.958 46.031 45.100 -0.044 0.000 0.959 318 G HN 0.406 nan 8.290 nan 0.000 0.556 319 S N 0.345 116.032 115.700 -0.020 0.000 2.474 319 S HA 0.046 4.443 4.470 -0.122 0.000 0.235 319 S C 1.530 176.120 174.600 -0.016 0.000 0.997 319 S CA 1.895 60.083 58.200 -0.020 0.000 0.949 319 S CB -0.011 63.176 63.200 -0.023 0.000 0.766 319 S HN 0.625 nan 8.310 nan 0.000 0.517 320 E N 0.516 120.724 120.200 0.013 0.000 2.502 320 E HA 0.094 4.370 4.350 -0.122 0.000 0.194 320 E C 1.454 178.099 176.600 0.074 0.000 1.062 320 E CA 0.181 56.606 56.400 0.042 0.000 0.867 320 E CB -0.220 29.581 29.700 0.169 0.000 0.888 320 E HN 0.623 nan 8.360 nan 0.000 0.510 321 M N 1.051 120.680 119.600 0.048 0.000 2.065 321 M HA -0.221 4.185 4.480 -0.122 0.000 0.259 321 M C 2.048 178.376 176.300 0.047 0.000 1.069 321 M CA 1.786 57.122 55.300 0.059 0.000 1.110 321 M CB -0.073 32.537 32.600 0.017 0.000 1.328 321 M HN -0.089 nan 8.290 nan 0.000 0.405 322 Q N -0.242 119.558 119.800 -0.001 0.000 2.197 322 Q HA -0.265 4.001 4.340 -0.122 0.000 0.207 322 Q C 2.104 178.057 176.000 -0.078 0.000 0.984 322 Q CA 1.985 57.775 55.803 -0.021 0.000 0.869 322 Q CB -0.365 28.351 28.738 -0.037 0.000 0.906 322 Q HN 0.652 nan 8.270 nan 0.000 0.426 323 K N -0.438 119.854 120.400 -0.180 0.000 2.243 323 K HA -0.121 4.126 4.320 -0.122 0.000 0.201 323 K C 1.265 177.567 176.600 -0.496 0.000 1.051 323 K CA 0.775 56.825 56.287 -0.394 0.000 0.970 323 K CB 0.095 32.241 32.500 -0.589 0.000 0.755 323 K HN 0.188 nan 8.250 nan 0.000 0.465 324 W N 0.483 121.787 121.300 0.006 0.000 2.699 324 W HA 0.313 4.898 4.660 -0.124 0.000 0.265 324 W C 0.332 176.874 176.519 0.040 0.000 1.210 324 W CA -0.500 56.855 57.345 0.016 0.000 1.414 324 W CB 0.623 30.100 29.460 0.030 0.000 1.043 324 W HN -0.202 nan 8.180 nan 0.000 0.599 325 I N 3.186 123.911 120.570 0.260 0.000 2.479 325 I HA 0.195 4.292 4.170 -0.122 0.000 0.279 325 I C -1.982 174.225 176.117 0.150 0.000 1.102 325 I CA -1.857 59.573 61.300 0.217 0.000 1.196 325 I CB 0.205 38.345 38.000 0.233 0.000 1.427 325 I HN -0.416 nan 8.210 nan 0.000 0.503 326 P HA 0.357 nan 4.420 nan 0.000 0.274 326 P C -2.597 174.763 177.300 0.101 0.000 1.256 326 P CA -1.439 61.702 63.100 0.069 0.000 0.795 326 P CB -0.303 31.413 31.700 0.026 0.000 1.038 327 P HA 0.126 nan 4.420 nan 0.000 0.272 327 P C -0.480 176.901 177.300 0.135 0.000 1.223 327 P CA -0.083 63.096 63.100 0.131 0.000 0.784 327 P CB 0.023 31.783 31.700 0.100 0.000 0.923 328 Y N 1.804 122.127 120.300 0.038 0.000 2.597 328 Y HA -0.020 4.461 4.550 -0.114 0.000 0.336 328 Y C 1.228 177.121 175.900 -0.012 0.000 1.216 328 Y CA 1.031 59.124 58.100 -0.011 0.000 1.463 328 Y CB 0.527 38.984 38.460 -0.004 0.000 1.303 328 Y HN 0.406 nan 8.280 nan 0.000 0.576 329 Q N 3.601 123.013 119.800 -0.647 0.000 2.073 329 Q HA 0.301 4.567 4.340 -0.122 0.000 0.215 329 Q C -0.272 175.391 176.000 -0.562 0.000 0.776 329 Q CA 0.305 55.840 55.803 -0.446 0.000 1.008 329 Q CB 1.057 29.642 28.738 -0.255 0.000 1.196 329 Q HN 1.032 nan 8.270 nan 0.000 0.458 330 G N 1.129 109.274 108.800 -1.091 0.000 2.525 330 G HA2 -0.210 3.677 3.960 -0.122 0.000 0.685 330 G HA3 -0.210 3.677 3.960 -0.122 0.000 0.685 330 G C -1.431 173.286 174.900 -0.305 0.000 1.285 330 G CA -1.006 43.783 45.100 -0.517 0.000 0.849 330 G HN 0.161 nan 8.290 nan 0.000 0.653 331 Y N 2.075 122.320 120.300 -0.092 0.000 2.526 331 Y HA 0.531 5.008 4.550 -0.121 0.000 0.330 331 Y C 0.315 176.180 175.900 -0.058 0.000 1.156 331 Y CA -0.279 57.817 58.100 -0.006 0.000 1.419 331 Y CB 0.953 39.436 38.460 0.039 0.000 1.250 331 Y HN 0.617 nan 8.280 nan 0.000 0.540 332 N N 5.886 124.269 118.700 -0.527 0.000 2.564 332 N HA 0.049 4.716 4.740 -0.122 0.000 0.248 332 N C 0.230 175.297 175.510 -0.739 0.000 0.986 332 N CA -0.332 52.406 53.050 -0.519 0.000 0.921 332 N CB 0.197 38.524 38.487 -0.267 0.000 1.136 332 N HN 0.990 nan 8.380 nan 0.000 0.509 333 N N 1.346 119.545 118.700 -0.835 0.000 2.635 333 N HA -0.084 4.582 4.740 -0.122 0.000 0.191 333 N C 0.121 175.501 175.510 -0.216 0.000 1.155 333 N CA 0.361 53.074 53.050 -0.562 0.000 0.927 333 N CB 0.307 38.633 38.487 -0.268 0.000 0.976 333 N HN 0.159 nan 8.380 nan 0.000 0.448 334 S N -0.008 115.577 115.700 -0.191 0.000 2.497 334 S HA 0.146 4.543 4.470 -0.122 0.000 0.218 334 S C 0.594 175.155 174.600 -0.065 0.000 1.023 334 S CA -0.500 57.642 58.200 -0.097 0.000 0.913 334 S CB 0.559 63.707 63.200 -0.087 0.000 0.800 334 S HN 0.099 nan 8.310 nan 0.000 0.505 335 V N 3.739 123.602 119.914 -0.085 0.000 2.673 335 V HA 0.051 4.098 4.120 -0.122 0.000 0.303 335 V C 0.077 176.181 176.094 0.017 0.000 1.046 335 V CA -0.120 62.157 62.300 -0.037 0.000 1.126 335 V CB 0.705 32.500 31.823 -0.048 0.000 0.934 335 V HN 0.306 nan 8.190 nan 0.000 0.487 336 D N 7.272 127.698 120.400 0.043 0.000 2.359 336 D HA 0.303 4.869 4.640 -0.122 0.000 0.230 336 D C -1.603 174.749 176.300 0.087 0.000 1.118 336 D CA -2.271 51.775 54.000 0.076 0.000 0.844 336 D CB 1.845 42.696 40.800 0.087 0.000 1.059 336 D HN 0.249 nan 8.370 nan 0.000 0.493 337 P HA 0.070 nan 4.420 nan 0.000 0.249 337 P C 0.188 177.417 177.300 -0.118 0.000 1.229 337 P CA -0.067 63.041 63.100 0.012 0.000 0.788 337 P CB 0.255 31.994 31.700 0.066 0.000 1.072 338 R N 0.649 121.118 120.500 -0.051 0.000 2.570 338 R HA 0.146 4.412 4.340 -0.122 0.000 0.277 338 R C 0.534 176.792 176.300 -0.070 0.000 1.039 338 R CA -0.316 55.744 56.100 -0.066 0.000 1.065 338 R CB 0.224 30.533 30.300 0.015 0.000 0.964 338 R HN 0.034 nan 8.270 nan 0.000 0.428 339 I N 2.861 123.359 120.570 -0.120 0.000 2.556 339 I HA -0.032 4.064 4.170 -0.122 0.000 0.284 339 I C 1.001 177.020 176.117 -0.163 0.000 1.114 339 I CA 0.403 61.603 61.300 -0.166 0.000 1.418 339 I CB 0.825 38.758 38.000 -0.112 0.000 1.394 339 I HN 0.679 nan 8.210 nan 0.000 0.552 340 S N 5.189 120.685 115.700 -0.341 0.000 2.601 340 S HA 0.178 4.575 4.470 -0.122 0.000 0.271 340 S C 1.034 175.448 174.600 -0.310 0.000 1.305 340 S CA -0.646 57.220 58.200 -0.557 0.000 1.022 340 S CB 1.525 63.725 63.200 -1.667 0.000 0.940 340 S HN 0.612 nan 8.310 nan 0.000 0.525 341 N N 0.927 119.513 118.700 -0.189 0.000 2.104 341 N HA -0.136 4.530 4.740 -0.122 0.000 0.190 341 N C 1.667 177.188 175.510 0.018 0.000 1.024 341 N CA 1.487 54.551 53.050 0.022 0.000 0.853 341 N CB -0.665 37.922 38.487 0.167 0.000 1.008 341 N HN 0.575 nan 8.380 nan 0.000 0.424 342 V N 0.491 120.305 119.914 -0.166 0.000 2.427 342 V HA -0.162 3.885 4.120 -0.122 0.000 0.248 342 V C 2.052 178.041 176.094 -0.176 0.000 1.051 342 V CA 1.297 63.463 62.300 -0.222 0.000 1.048 342 V CB -0.754 30.565 31.823 -0.841 0.000 0.666 342 V HN 0.235 nan 8.190 nan 0.000 0.456 343 F N 2.177 121.888 119.950 -0.398 0.000 2.147 343 F HA -0.240 4.212 4.527 -0.124 0.000 0.301 343 F C 2.606 178.333 175.800 -0.121 0.000 1.084 343 F CA 2.475 60.316 58.000 -0.266 0.000 1.268 343 F CB -0.801 38.012 39.000 -0.311 0.000 1.009 343 F HN 0.404 nan 8.300 nan 0.000 0.486 344 T N -2.595 111.844 114.554 -0.192 0.000 3.113 344 T HA -0.118 4.159 4.350 -0.122 0.000 0.263 344 T C 1.550 175.888 174.700 -0.603 0.000 1.143 344 T CA 1.172 63.042 62.100 -0.384 0.000 1.090 344 T CB -0.909 67.714 68.868 -0.408 0.000 0.922 344 T HN 0.295 nan 8.240 nan 0.000 0.521 345 F N 0.688 120.545 119.950 -0.154 0.000 2.553 345 F HA 0.565 5.019 4.527 -0.121 0.000 0.282 345 F C 2.743 178.549 175.800 0.009 0.000 1.089 345 F CA -0.013 57.951 58.000 -0.060 0.000 1.411 345 F CB -0.469 38.508 39.000 -0.038 0.000 1.125 345 F HN 0.185 nan 8.300 nan 0.000 0.610 346 A N 0.045 122.893 122.820 0.046 0.000 1.933 346 A HA -0.203 4.043 4.320 -0.122 0.000 0.218 346 A C 1.902 179.557 177.584 0.118 0.000 1.175 346 A CA 1.166 53.223 52.037 0.034 0.000 0.628 346 A CB -1.107 17.844 19.000 -0.080 0.000 0.814 346 A HN 0.360 nan 8.150 nan 0.000 0.444 347 F N 1.065 120.813 119.950 -0.336 0.000 2.699 347 F HA 0.035 4.486 4.527 -0.125 0.000 0.298 347 F C 1.758 177.380 175.800 -0.297 0.000 1.154 347 F CA 0.221 58.024 58.000 -0.329 0.000 1.457 347 F CB -0.373 38.182 39.000 -0.741 0.000 1.106 347 F HN 0.228 nan 8.300 nan 0.000 0.585 348 R N -0.080 120.406 120.500 -0.023 0.000 2.328 348 R HA -0.093 4.173 4.340 -0.122 0.000 0.206 348 R C 1.877 178.154 176.300 -0.039 0.000 0.990 348 R CA 0.492 56.436 56.100 -0.261 0.000 1.085 348 R CB -0.935 29.298 30.300 -0.110 0.000 0.998 348 R HN 0.422 nan 8.270 nan 0.000 0.484 349 F N -0.901 119.097 119.950 0.080 0.000 2.234 349 F HA 0.090 4.542 4.527 -0.124 0.000 0.299 349 F C 2.048 177.907 175.800 0.098 0.000 1.087 349 F CA 0.848 58.898 58.000 0.083 0.000 1.340 349 F CB -0.959 38.081 39.000 0.068 0.000 1.031 349 F HN -0.113 nan 8.300 nan 0.000 0.500 350 G N 0.053 108.217 108.800 -1.061 0.000 2.485 350 G HA2 -0.301 3.586 3.960 -0.122 0.000 0.221 350 G HA3 -0.301 3.586 3.960 -0.122 0.000 0.221 350 G C 1.251 176.079 174.900 -0.121 0.000 1.115 350 G CA 1.295 45.984 45.100 -0.685 0.000 0.751 350 G HN 0.639 nan 8.290 nan 0.000 0.567 351 H N -0.121 118.931 119.070 -0.031 0.000 2.387 351 H HA -0.013 4.469 4.556 -0.123 0.000 0.299 351 H C 2.411 177.840 175.328 0.169 0.000 1.099 351 H CA 1.150 57.262 56.048 0.107 0.000 1.315 351 H CB -0.070 29.828 29.762 0.225 0.000 1.380 351 H HN 0.350 nan 8.280 nan 0.000 0.513 352 M N 0.514 120.301 119.600 0.311 0.000 2.682 352 M HA -0.038 4.369 4.480 -0.122 0.000 0.235 352 M C 0.662 177.102 176.300 0.233 0.000 1.114 352 M CA 1.015 56.475 55.300 0.268 0.000 1.053 352 M CB 0.186 32.914 32.600 0.213 0.000 1.599 352 M HN 0.346 nan 8.290 nan 0.000 0.520 353 E N 0.141 120.470 120.200 0.215 0.000 2.498 353 E HA 0.124 4.400 4.350 -0.122 0.000 0.203 353 E C -0.074 176.638 176.600 0.188 0.000 1.013 353 E CA -0.134 56.393 56.400 0.212 0.000 0.927 353 E CB 0.917 30.745 29.700 0.214 0.000 1.012 353 E HN 0.175 nan 8.360 nan 0.000 0.482 354 V N 4.635 124.657 119.914 0.181 0.000 2.455 354 V HA 0.118 4.164 4.120 -0.122 0.000 0.273 354 V C -1.885 174.313 176.094 0.173 0.000 1.045 354 V CA -1.321 61.076 62.300 0.161 0.000 0.976 354 V CB 0.488 32.405 31.823 0.157 0.000 0.993 354 V HN 0.065 nan 8.190 nan 0.000 0.475 355 P HA 0.245 nan 4.420 nan 0.000 0.293 355 P C 0.575 177.953 177.300 0.130 0.000 1.304 355 P CA -0.475 62.716 63.100 0.151 0.000 0.767 355 P CB 0.747 32.526 31.700 0.131 0.000 1.247 356 S N -2.956 112.816 115.700 0.121 0.000 2.524 356 S HA 0.112 4.509 4.470 -0.122 0.000 0.216 356 S C 0.690 175.327 174.600 0.062 0.000 0.987 356 S CA 0.287 58.547 58.200 0.100 0.000 0.909 356 S CB -1.034 62.229 63.200 0.104 0.000 0.781 356 S HN 0.682 nan 8.310 nan 0.000 0.521 357 T N -0.877 113.709 114.554 0.052 0.000 2.901 357 T HA 0.757 5.034 4.350 -0.122 0.000 0.293 357 T C -0.972 173.734 174.700 0.010 0.000 1.084 357 T CA -0.803 61.309 62.100 0.020 0.000 1.008 357 T CB 1.847 70.734 68.868 0.031 0.000 1.170 357 T HN 0.009 nan 8.240 nan 0.000 0.509 358 V N 1.529 121.432 119.914 -0.019 0.000 2.531 358 V HA 0.623 4.670 4.120 -0.122 0.000 0.301 358 V C 0.017 176.101 176.094 -0.017 0.000 1.034 358 V CA -0.708 61.579 62.300 -0.021 0.000 0.865 358 V CB 1.746 33.533 31.823 -0.059 0.000 0.995 358 V HN 1.097 nan 8.190 nan 0.000 0.424 359 S N 3.471 119.172 115.700 0.002 0.000 2.651 359 S HA 0.771 5.168 4.470 -0.122 0.000 0.291 359 S C -0.343 174.246 174.600 -0.017 0.000 1.141 359 S CA -0.713 57.493 58.200 0.011 0.000 1.027 359 S CB 1.444 64.666 63.200 0.037 0.000 1.043 359 S HN 0.681 nan 8.310 nan 0.000 0.530 360 R N 1.347 121.845 120.500 -0.004 0.000 2.513 360 R HA 0.602 4.868 4.340 -0.122 0.000 0.301 360 R C -1.323 174.970 176.300 -0.011 0.000 0.968 360 R CA -0.280 55.777 56.100 -0.072 0.000 0.872 360 R CB 1.046 31.282 30.300 -0.106 0.000 1.177 360 R HN 0.472 nan 8.270 nan 0.000 0.444 361 L N 2.482 123.633 121.223 -0.120 0.000 2.346 361 L HA 0.529 4.795 4.340 -0.122 0.000 0.274 361 L C -0.195 176.594 176.870 -0.135 0.000 1.007 361 L CA -1.238 53.541 54.840 -0.101 0.000 0.818 361 L CB 1.811 43.750 42.059 -0.199 0.000 1.284 361 L HN 0.675 nan 8.230 nan 0.000 0.424 362 D N 0.085 120.498 120.400 0.022 0.000 2.478 362 D HA 0.069 4.635 4.640 -0.122 0.000 0.269 362 D C 0.691 176.905 176.300 -0.143 0.000 1.232 362 D CA -0.483 53.576 54.000 0.097 0.000 1.059 362 D CB 0.609 41.538 40.800 0.214 0.000 1.104 362 D HN 0.540 nan 8.370 nan 0.000 0.566 363 E N -0.692 119.461 120.200 -0.079 0.000 2.171 363 E HA -0.213 4.063 4.350 -0.122 0.000 0.197 363 E C 0.705 177.213 176.600 -0.154 0.000 0.997 363 E CA 1.205 57.524 56.400 -0.135 0.000 0.810 363 E CB -0.477 29.194 29.700 -0.048 0.000 0.738 363 E HN 0.513 nan 8.360 nan 0.000 0.467 364 N N -0.548 118.093 118.700 -0.099 0.000 2.268 364 N HA 0.059 4.726 4.740 -0.122 0.000 0.204 364 N C -0.781 174.612 175.510 -0.195 0.000 1.124 364 N CA -0.135 52.879 53.050 -0.060 0.000 0.838 364 N CB 0.314 38.843 38.487 0.070 0.000 0.994 364 N HN 0.122 nan 8.380 nan 0.000 0.489 365 Y N -0.187 119.857 120.300 -0.427 0.000 4.134 365 Y HA -0.234 4.241 4.550 -0.125 0.000 0.234 365 Y C -0.231 175.560 175.900 -0.183 0.000 1.200 365 Y CA 0.161 58.006 58.100 -0.425 0.000 1.958 365 Y CB -1.811 36.139 38.460 -0.850 0.000 1.605 365 Y HN 0.244 nan 8.280 nan 0.000 0.690 366 Q N 0.257 120.049 119.800 -0.013 0.000 2.235 366 Q HA 0.421 4.688 4.340 -0.122 0.000 0.256 366 Q C -2.245 173.788 176.000 0.055 0.000 0.951 366 Q CA -2.434 53.391 55.803 0.036 0.000 0.890 366 Q CB 0.832 29.592 28.738 0.037 0.000 1.279 366 Q HN -0.081 nan 8.270 nan 0.000 0.444 367 P HA -0.155 nan 4.420 nan 0.000 0.255 367 P C -0.722 176.656 177.300 0.130 0.000 1.151 367 P CA 0.511 63.666 63.100 0.091 0.000 0.767 367 P CB 0.049 31.788 31.700 0.064 0.000 0.736 368 W N 5.940 127.218 121.300 -0.037 0.000 2.546 368 W HA 0.407 4.996 4.660 -0.120 0.000 0.323 368 W C 0.904 177.412 176.519 -0.018 0.000 1.272 368 W CA 1.722 59.046 57.345 -0.035 0.000 1.404 368 W CB -0.163 29.271 29.460 -0.044 0.000 1.411 368 W HN 0.823 nan 8.180 nan 0.000 0.480 369 G N 6.054 114.738 108.800 -0.194 0.000 2.645 369 G HA2 -0.283 3.604 3.960 -0.122 0.000 0.239 369 G HA3 -0.283 3.604 3.960 -0.122 0.000 0.239 369 G C -1.785 173.074 174.900 -0.067 0.000 1.331 369 G CA -0.204 44.766 45.100 -0.216 0.000 0.890 369 G HN 0.442 nan 8.290 nan 0.000 0.572 370 P HA 0.233 nan 4.420 nan 0.000 0.244 370 P C 0.411 177.717 177.300 0.011 0.000 1.191 370 P CA 0.825 63.914 63.100 -0.019 0.000 0.829 370 P CB 0.440 32.123 31.700 -0.028 0.000 1.008 371 E N 0.014 120.231 120.200 0.028 0.000 3.312 371 E HA 0.444 4.721 4.350 -0.122 0.000 0.215 371 E C 0.754 177.402 176.600 0.080 0.000 1.160 371 E CA -0.389 56.040 56.400 0.047 0.000 1.267 371 E CB 0.686 30.416 29.700 0.051 0.000 1.361 371 E HN 0.051 nan 8.360 nan 0.000 0.433 372 A N 1.949 124.819 122.820 0.082 0.000 1.854 372 A HA -0.110 4.137 4.320 -0.122 0.000 0.214 372 A C 1.190 178.816 177.584 0.071 0.000 1.192 372 A CA 0.822 52.929 52.037 0.116 0.000 0.611 372 A CB 0.013 19.079 19.000 0.109 0.000 0.832 372 A HN 0.438 nan 8.150 nan 0.000 0.442 373 E N -0.154 120.074 120.200 0.046 0.000 2.197 373 E HA 0.558 4.835 4.350 -0.122 0.000 0.281 373 E C -1.267 175.337 176.600 0.006 0.000 0.995 373 E CA -0.474 55.942 56.400 0.026 0.000 0.808 373 E CB 0.579 30.300 29.700 0.035 0.000 1.093 373 E HN 0.377 nan 8.360 nan 0.000 0.394 374 L N 4.774 125.984 121.223 -0.022 0.000 2.354 374 L HA 0.523 4.790 4.340 -0.122 0.000 0.264 374 L C -2.329 174.496 176.870 -0.075 0.000 1.008 374 L CA -2.842 51.964 54.840 -0.057 0.000 0.819 374 L CB 2.088 44.089 42.059 -0.097 0.000 1.339 374 L HN 0.536 nan 8.230 nan 0.000 0.420 375 P HA 0.015 nan 4.420 nan 0.000 0.267 375 P C 0.525 177.716 177.300 -0.182 0.000 1.205 375 P CA -0.253 62.797 63.100 -0.083 0.000 0.765 375 P CB 0.716 32.370 31.700 -0.077 0.000 0.828 376 L N 4.764 125.916 121.223 -0.119 0.000 2.137 376 L HA -0.231 4.035 4.340 -0.122 0.000 0.213 376 L C 2.169 178.702 176.870 -0.561 0.000 1.085 376 L CA 1.885 56.578 54.840 -0.245 0.000 0.760 376 L CB -1.130 40.867 42.059 -0.103 0.000 0.893 376 L HN 0.548 nan 8.230 nan 0.000 0.434 377 H N -2.028 116.821 119.070 -0.367 0.000 2.546 377 H HA -0.031 4.452 4.556 -0.122 0.000 0.277 377 H C 1.445 176.633 175.328 -0.232 0.000 1.004 377 H CA 1.298 57.126 56.048 -0.366 0.000 1.231 377 H CB -0.645 29.215 29.762 0.164 0.000 1.382 377 H HN 0.532 nan 8.280 nan 0.000 0.580 378 T N -1.363 112.766 114.554 -0.708 0.000 3.144 378 T HA 0.217 4.494 4.350 -0.122 0.000 0.249 378 T C 1.614 176.139 174.700 -0.290 0.000 1.089 378 T CA -0.264 61.576 62.100 -0.433 0.000 0.989 378 T CB -0.281 68.355 68.868 -0.386 0.000 0.992 378 T HN 0.322 nan 8.240 nan 0.000 0.540 379 L N -0.457 120.514 121.223 -0.419 0.000 2.664 379 L HA 0.447 4.713 4.340 -0.122 0.000 0.233 379 L C -0.140 176.613 176.870 -0.195 0.000 1.113 379 L CA -0.548 54.099 54.840 -0.323 0.000 0.896 379 L CB -0.035 41.830 42.059 -0.322 0.000 1.163 379 L HN 0.179 nan 8.230 nan 0.000 0.497 380 F N 0.369 120.341 119.950 0.036 0.000 2.607 380 F HA 0.029 4.482 4.527 -0.123 0.000 0.374 380 F C 0.940 176.768 175.800 0.048 0.000 1.104 380 F CA -0.504 57.516 58.000 0.034 0.000 1.296 380 F CB -0.644 38.499 39.000 0.239 0.000 1.085 380 F HN -0.060 nan 8.300 nan 0.000 0.584 381 F N -0.183 119.890 119.950 0.205 0.000 3.099 381 F HA -0.345 4.109 4.527 -0.121 0.000 0.276 381 F C 0.764 176.566 175.800 0.004 0.000 0.914 381 F CA 0.553 58.607 58.000 0.089 0.000 0.948 381 F CB -1.444 37.624 39.000 0.113 0.000 0.983 381 F HN 0.481 nan 8.300 nan 0.000 0.638 382 N N 0.707 119.429 118.700 0.037 0.000 2.462 382 N HA 0.192 4.858 4.740 -0.122 0.000 0.242 382 N C 0.995 176.423 175.510 -0.136 0.000 1.010 382 N CA 0.729 53.734 53.050 -0.074 0.000 0.939 382 N CB 0.972 39.337 38.487 -0.203 0.000 1.127 382 N HN 0.275 nan 8.380 nan 0.000 0.509 383 T N -0.232 114.252 114.554 -0.116 0.000 2.990 383 T HA 0.017 4.294 4.350 -0.122 0.000 0.249 383 T C 1.797 176.430 174.700 -0.112 0.000 1.039 383 T CA -0.423 61.583 62.100 -0.157 0.000 1.036 383 T CB -0.363 68.255 68.868 -0.418 0.000 0.994 383 T HN 0.641 nan 8.240 nan 0.000 0.489 384 W N 2.208 123.445 121.300 -0.105 0.000 2.387 384 W HA 0.037 4.624 4.660 -0.121 0.000 0.272 384 W C 1.410 177.904 176.519 -0.041 0.000 1.224 384 W CA -0.017 57.279 57.345 -0.082 0.000 1.210 384 W CB -0.637 28.772 29.460 -0.085 0.000 1.125 384 W HN 0.102 nan 8.180 nan 0.000 0.572 385 R N 0.871 120.937 120.500 -0.724 0.000 2.119 385 R HA 0.029 4.295 4.340 -0.122 0.000 0.222 385 R C 2.157 178.285 176.300 -0.286 0.000 1.088 385 R CA 0.989 56.642 56.100 -0.745 0.000 0.984 385 R CB -0.538 29.238 30.300 -0.873 0.000 0.884 385 R HN 0.371 nan 8.270 nan 0.000 0.447 386 I N 0.650 121.113 120.570 -0.178 0.000 2.162 386 I HA -0.234 3.863 4.170 -0.122 0.000 0.238 386 I C 2.176 178.260 176.117 -0.054 0.000 1.076 386 I CA 0.868 62.115 61.300 -0.089 0.000 1.353 386 I CB -0.307 37.678 38.000 -0.025 0.000 1.063 386 I HN -0.036 nan 8.210 nan 0.000 0.408 387 I N 1.034 121.556 120.570 -0.079 0.000 2.151 387 I HA -0.286 3.810 4.170 -0.122 0.000 0.243 387 I C 1.645 177.820 176.117 0.098 0.000 1.080 387 I CA 1.912 63.173 61.300 -0.064 0.000 1.339 387 I CB -1.041 36.967 38.000 0.014 0.000 1.039 387 I HN 0.302 nan 8.210 nan 0.000 0.409 388 K N 0.023 120.515 120.400 0.154 0.000 2.576 388 K HA 0.086 4.332 4.320 -0.122 0.000 0.209 388 K C -0.168 176.583 176.600 0.252 0.000 1.049 388 K CA 0.084 56.508 56.287 0.228 0.000 1.140 388 K CB 0.546 33.238 32.500 0.320 0.000 0.871 388 K HN 0.062 nan 8.250 nan 0.000 0.479 389 D N -0.682 119.836 120.400 0.196 0.000 2.936 389 D HA 0.114 4.681 4.640 -0.122 0.000 0.297 389 D C 0.381 176.792 176.300 0.186 0.000 1.677 389 D CA 0.556 54.719 54.000 0.271 0.000 0.821 389 D CB 0.748 41.632 40.800 0.140 0.000 1.358 389 D HN 0.259 nan 8.370 nan 0.000 0.448 390 G N -0.487 108.392 108.800 0.131 0.000 2.205 390 G HA2 0.211 4.098 3.960 -0.122 0.000 0.180 390 G HA3 0.211 4.098 3.960 -0.122 0.000 0.180 390 G C 1.021 175.869 174.900 -0.087 0.000 1.004 390 G CA 0.436 45.516 45.100 -0.034 0.000 0.670 390 G HN 1.044 nan 8.290 nan 0.000 0.496 391 G N 0.039 108.839 108.800 0.000 0.000 2.574 391 G HA2 -0.137 3.750 3.960 -0.122 0.000 0.282 391 G HA3 -0.137 3.750 3.960 -0.122 0.000 0.282 391 G C 0.858 175.757 174.900 -0.001 0.000 1.257 391 G CA 0.500 45.658 45.100 0.097 0.000 0.956 391 G HN 0.870 nan 8.290 nan 0.000 0.560 392 I N 1.489 122.080 120.570 0.036 0.000 2.584 392 I HA 0.060 4.156 4.170 -0.122 0.000 0.255 392 I C 2.417 178.491 176.117 -0.072 0.000 1.145 392 I CA 1.584 62.874 61.300 -0.015 0.000 1.462 392 I CB -1.300 36.700 38.000 -0.001 0.000 1.102 392 I HN 0.491 nan 8.210 nan 0.000 0.433 393 D N 1.343 121.703 120.400 -0.067 0.000 2.092 393 D HA -0.145 4.421 4.640 -0.122 0.000 0.193 393 D C -0.631 175.553 176.300 -0.193 0.000 0.994 393 D CA 1.490 55.434 54.000 -0.093 0.000 0.828 393 D CB -1.892 38.890 40.800 -0.030 0.000 0.963 393 D HN 0.186 nan 8.370 nan 0.000 0.450 394 P HA -0.091 nan 4.420 nan 0.000 0.224 394 P C 1.191 178.302 177.300 -0.316 0.000 1.142 394 P CA 0.760 63.578 63.100 -0.471 0.000 0.778 394 P CB 0.112 31.222 31.700 -0.984 0.000 0.764 395 L N -2.480 118.609 121.223 -0.223 0.000 2.672 395 L HA 0.116 4.382 4.340 -0.122 0.000 0.236 395 L C 1.857 178.692 176.870 -0.058 0.000 1.092 395 L CA 0.811 55.568 54.840 -0.139 0.000 0.887 395 L CB -0.134 41.843 42.059 -0.137 0.000 1.168 395 L HN -0.262 nan 8.230 nan 0.000 0.502 396 V N -0.663 119.224 119.914 -0.046 0.000 2.500 396 V HA -0.077 3.970 4.120 -0.122 0.000 0.243 396 V C 2.451 178.580 176.094 0.058 0.000 1.039 396 V CA 1.118 63.436 62.300 0.029 0.000 1.053 396 V CB -0.388 31.454 31.823 0.031 0.000 0.695 396 V HN 0.335 nan 8.190 nan 0.000 0.463 397 R N 0.689 121.176 120.500 -0.022 0.000 2.105 397 R HA -0.138 4.128 4.340 -0.122 0.000 0.239 397 R C 2.412 178.786 176.300 0.124 0.000 1.135 397 R CA 1.592 57.691 56.100 -0.000 0.000 0.967 397 R CB -0.829 29.219 30.300 -0.420 0.000 0.861 397 R HN 0.573 nan 8.270 nan 0.000 0.442 398 G N 1.002 109.826 108.800 0.039 0.000 2.422 398 G HA2 -0.214 3.673 3.960 -0.122 0.000 0.218 398 G HA3 -0.214 3.673 3.960 -0.122 0.000 0.218 398 G C 1.407 176.377 174.900 0.116 0.000 1.146 398 G CA 0.377 45.521 45.100 0.074 0.000 0.769 398 G HN 0.148 nan 8.290 nan 0.000 0.547 399 L N -0.243 121.046 121.223 0.110 0.000 2.131 399 L HA 0.042 4.309 4.340 -0.122 0.000 0.210 399 L C 2.654 179.615 176.870 0.152 0.000 1.092 399 L CA 0.549 55.461 54.840 0.120 0.000 0.759 399 L CB -0.161 41.963 42.059 0.108 0.000 0.903 399 L HN 0.213 nan 8.230 nan 0.000 0.435 400 L N -1.480 119.879 121.223 0.227 0.000 2.307 400 L HA 0.063 4.330 4.340 -0.122 0.000 0.211 400 L C 2.452 179.529 176.870 0.345 0.000 1.099 400 L CA 0.588 55.592 54.840 0.272 0.000 0.816 400 L CB -0.362 41.941 42.059 0.406 0.000 0.952 400 L HN 0.143 nan 8.230 nan 0.000 0.455 401 A N -1.033 121.997 122.820 0.349 0.000 2.063 401 A HA 0.135 4.381 4.320 -0.122 0.000 0.211 401 A C 1.095 178.801 177.584 0.203 0.000 1.177 401 A CA 0.257 52.477 52.037 0.305 0.000 0.759 401 A CB 0.253 19.431 19.000 0.295 0.000 0.857 401 A HN 0.006 nan 8.150 nan 0.000 0.468 402 K N 0.465 120.968 120.400 0.171 0.000 2.177 402 K HA 0.551 4.797 4.320 -0.122 0.000 0.238 402 K C -0.905 175.776 176.600 0.134 0.000 1.015 402 K CA -0.280 56.088 56.287 0.135 0.000 0.922 402 K CB 0.786 33.355 32.500 0.115 0.000 1.127 402 K HN 0.139 nan 8.250 nan 0.000 0.469 403 K N 0.347 120.821 120.400 0.124 0.000 2.267 403 K HA 0.335 4.581 4.320 -0.122 0.000 0.246 403 K C -0.426 176.262 176.600 0.147 0.000 0.954 403 K CA -0.552 55.812 56.287 0.130 0.000 0.824 403 K CB 1.726 34.290 32.500 0.107 0.000 1.167 403 K HN 0.413 nan 8.250 nan 0.000 0.431 404 S N 1.172 116.984 115.700 0.186 0.000 2.584 404 S HA 0.050 4.447 4.470 -0.122 0.000 0.270 404 S C 0.057 174.765 174.600 0.179 0.000 1.346 404 S CA -0.534 57.795 58.200 0.214 0.000 1.018 404 S CB 0.507 63.906 63.200 0.331 0.000 0.899 404 S HN 0.442 nan 8.310 nan 0.000 0.542 405 K N 0.456 120.963 120.400 0.178 0.000 2.355 405 K HA 0.181 4.427 4.320 -0.122 0.000 0.270 405 K C -0.673 176.026 176.600 0.166 0.000 1.003 405 K CA -0.414 55.969 56.287 0.161 0.000 0.957 405 K CB 0.204 32.810 32.500 0.176 0.000 0.939 405 K HN 0.413 nan 8.250 nan 0.000 0.482 406 L N 4.625 125.918 121.223 0.118 0.000 2.289 406 L HA 0.260 4.526 4.340 -0.122 0.000 0.285 406 L C -0.144 176.779 176.870 0.089 0.000 1.049 406 L CA -0.301 54.601 54.840 0.103 0.000 0.804 406 L CB 1.319 43.412 42.059 0.056 0.000 1.195 406 L HN 0.705 nan 8.230 nan 0.000 0.428 407 M N 4.656 124.323 119.600 0.113 0.000 2.249 407 M HA 0.111 4.518 4.480 -0.122 0.000 0.340 407 M C -0.494 175.825 176.300 0.031 0.000 1.166 407 M CA 0.693 56.046 55.300 0.087 0.000 1.115 407 M CB 0.121 32.785 32.600 0.106 0.000 1.606 407 M HN 0.783 nan 8.290 nan 0.000 0.448 408 N N 2.417 121.115 118.700 -0.003 0.000 2.371 408 N HA 0.200 4.866 4.740 -0.122 0.000 0.280 408 N C -0.467 175.019 175.510 -0.040 0.000 1.084 408 N CA -0.266 52.763 53.050 -0.035 0.000 0.892 408 N CB 1.249 39.689 38.487 -0.078 0.000 1.653 408 N HN 0.615 nan 8.380 nan 0.000 0.480 409 Q N 0.340 120.121 119.800 -0.033 0.000 2.369 409 Q HA 0.058 4.325 4.340 -0.122 0.000 0.206 409 Q C -0.121 175.865 176.000 -0.024 0.000 0.963 409 Q CA 1.005 56.791 55.803 -0.028 0.000 0.894 409 Q CB 0.423 29.147 28.738 -0.024 0.000 0.965 409 Q HN 0.534 nan 8.270 nan 0.000 0.475 410 D N -0.002 120.373 120.400 -0.041 0.000 2.379 410 D HA 0.072 4.638 4.640 -0.122 0.000 0.208 410 D C -0.095 176.166 176.300 -0.066 0.000 1.065 410 D CA 0.473 54.454 54.000 -0.030 0.000 0.848 410 D CB 0.571 41.353 40.800 -0.031 0.000 0.949 410 D HN 0.067 nan 8.370 nan 0.000 0.509 411 K N 0.715 121.010 120.400 -0.175 0.000 2.579 411 K HA 0.413 4.660 4.320 -0.122 0.000 0.250 411 K C 0.440 176.945 176.600 -0.159 0.000 0.952 411 K CA -0.125 55.878 56.287 -0.474 0.000 0.857 411 K CB 2.415 34.253 32.500 -1.103 0.000 1.123 411 K HN -0.163 nan 8.250 nan 0.000 0.433 412 M N 0.617 120.334 119.600 0.195 0.000 2.940 412 M HA 0.142 4.549 4.480 -0.122 0.000 0.248 412 M C 0.215 176.718 176.300 0.337 0.000 1.379 412 M CA 0.546 55.969 55.300 0.206 0.000 1.262 412 M CB 0.822 33.507 32.600 0.142 0.000 1.201 412 M HN 0.119 nan 8.290 nan 0.000 0.553 413 V N 0.663 120.831 119.914 0.422 0.000 2.483 413 V HA 0.246 4.293 4.120 -0.122 0.000 0.297 413 V C -0.030 176.209 176.094 0.242 0.000 1.027 413 V CA -0.888 61.621 62.300 0.349 0.000 0.855 413 V CB 1.490 33.501 31.823 0.314 0.000 0.995 413 V HN 0.267 nan 8.190 nan 0.000 0.424 414 T N 2.698 117.379 114.554 0.212 0.000 2.906 414 T HA 0.010 4.286 4.350 -0.122 0.000 0.320 414 T C 1.463 176.121 174.700 -0.069 0.000 1.088 414 T CA 0.632 62.709 62.100 -0.039 0.000 1.120 414 T CB 0.805 69.737 68.868 0.107 0.000 1.000 414 T HN 0.805 nan 8.240 nan 0.000 0.550 415 S N 2.779 118.371 115.700 -0.179 0.000 2.442 415 S HA -0.082 4.314 4.470 -0.122 0.000 0.236 415 S C 1.959 176.572 174.600 0.021 0.000 1.007 415 S CA 0.679 58.825 58.200 -0.090 0.000 0.965 415 S CB -0.173 62.954 63.200 -0.121 0.000 0.773 415 S HN 0.693 nan 8.310 nan 0.000 0.504 416 E N 1.335 121.583 120.200 0.080 0.000 2.058 416 E HA -0.097 4.179 4.350 -0.122 0.000 0.194 416 E C 1.948 178.735 176.600 0.312 0.000 0.997 416 E CA 0.936 57.460 56.400 0.206 0.000 0.801 416 E CB -0.347 29.482 29.700 0.215 0.000 0.746 416 E HN 0.494 nan 8.360 nan 0.000 0.450 417 L N -0.173 121.191 121.223 0.236 0.000 2.270 417 L HA 0.048 4.314 4.340 -0.122 0.000 0.210 417 L C 2.643 179.573 176.870 0.099 0.000 1.104 417 L CA 0.394 55.340 54.840 0.177 0.000 0.804 417 L CB -0.141 41.984 42.059 0.110 0.000 0.937 417 L HN -0.020 nan 8.230 nan 0.000 0.450 418 R N -0.225 120.324 120.500 0.083 0.000 2.200 418 R HA -0.003 4.263 4.340 -0.122 0.000 0.208 418 R C 1.320 177.642 176.300 0.036 0.000 1.033 418 R CA 0.769 56.902 56.100 0.055 0.000 1.000 418 R CB 0.314 30.638 30.300 0.040 0.000 0.906 418 R HN 0.324 nan 8.270 nan 0.000 0.462 419 N N -0.860 117.860 118.700 0.033 0.000 2.211 419 N HA 0.065 4.731 4.740 -0.122 0.000 0.216 419 N C -0.070 175.464 175.510 0.040 0.000 1.240 419 N CA 0.299 53.349 53.050 0.001 0.000 0.895 419 N CB 0.980 39.439 38.487 -0.047 0.000 1.102 419 N HN 0.030 nan 8.380 nan 0.000 0.498 420 K N 0.673 121.139 120.400 0.111 0.000 2.536 420 K HA 0.226 4.472 4.320 -0.122 0.000 0.203 420 K C -0.201 176.650 176.600 0.419 0.000 1.063 420 K CA -0.370 56.032 56.287 0.192 0.000 1.063 420 K CB 1.115 33.624 32.500 0.015 0.000 0.843 420 K HN -0.055 nan 8.250 nan 0.000 0.521 421 L N 1.525 122.916 121.223 0.280 0.000 2.410 421 L HA 0.210 4.477 4.340 -0.122 0.000 0.273 421 L C -0.385 176.609 176.870 0.208 0.000 1.152 421 L CA -0.141 54.735 54.840 0.059 0.000 0.855 421 L CB 0.086 42.077 42.059 -0.114 0.000 1.129 421 L HN 0.008 nan 8.230 nan 0.000 0.463 422 F N 5.153 125.066 119.950 -0.061 0.000 2.421 422 F HA 0.333 4.786 4.527 -0.123 0.000 0.358 422 F C 0.084 175.870 175.800 -0.024 0.000 1.115 422 F CA -0.173 57.813 58.000 -0.023 0.000 1.160 422 F CB 0.408 39.328 39.000 -0.133 0.000 1.123 422 F HN 0.471 nan 8.300 nan 0.000 0.508 423 Q N 8.427 127.918 119.800 -0.514 0.000 2.257 423 Q HA 0.222 4.489 4.340 -0.122 0.000 0.255 423 Q C -1.755 173.781 176.000 -0.774 0.000 0.920 423 Q CA -1.830 53.645 55.803 -0.548 0.000 0.927 423 Q CB 1.837 30.084 28.738 -0.818 0.000 1.229 423 Q HN 0.467 nan 8.270 nan 0.000 0.433 424 P HA -0.095 nan 4.420 nan 0.000 0.230 424 P C 0.803 177.730 177.300 -0.622 0.000 1.158 424 P CA 0.953 63.601 63.100 -0.753 0.000 0.769 424 P CB 0.575 31.758 31.700 -0.862 0.000 0.807 425 T N -0.802 113.363 114.554 -0.647 0.000 2.755 425 T HA -0.005 4.271 4.350 -0.122 0.000 0.251 425 T C 1.058 175.320 174.700 -0.730 0.000 1.044 425 T CA 0.638 62.313 62.100 -0.709 0.000 1.154 425 T CB -0.614 67.733 68.868 -0.869 0.000 0.866 425 T HN 0.239 nan 8.240 nan 0.000 0.416 426 H N 1.044 119.923 119.070 -0.318 0.000 2.639 426 H HA 0.262 4.745 4.556 -0.123 0.000 0.373 426 H C 1.013 176.162 175.328 -0.299 0.000 1.372 426 H CA 0.190 56.129 56.048 -0.183 0.000 1.448 426 H CB 0.761 30.590 29.762 0.112 0.000 1.544 426 H HN 0.139 nan 8.280 nan 0.000 0.615 427 K N 0.045 120.448 120.400 0.004 0.000 2.242 427 K HA 0.153 4.399 4.320 -0.122 0.000 0.200 427 K C 0.819 177.669 176.600 0.418 0.000 1.050 427 K CA 0.206 56.552 56.287 0.099 0.000 0.981 427 K CB 0.310 32.927 32.500 0.195 0.000 0.795 427 K HN 0.432 nan 8.250 nan 0.000 0.477 428 I N -0.254 120.486 120.570 0.283 0.000 2.886 428 I HA 0.123 4.220 4.170 -0.122 0.000 0.299 428 I C -0.319 176.066 176.117 0.445 0.000 1.044 428 I CA -0.576 60.940 61.300 0.360 0.000 1.310 428 I CB 0.498 38.592 38.000 0.157 0.000 1.441 428 I HN -0.009 nan 8.210 nan 0.000 0.578 429 H N 2.339 121.663 119.070 0.424 0.000 2.638 429 H HA 0.465 4.947 4.556 -0.123 0.000 0.242 429 H C 0.622 176.094 175.328 0.240 0.000 1.610 429 H CA -0.233 56.098 56.048 0.471 0.000 1.275 429 H CB 0.599 30.667 29.762 0.510 0.000 1.583 429 H HN 0.863 nan 8.280 nan 0.000 0.556 430 G N 1.170 110.104 108.800 0.224 0.000 4.750 430 G HA2 0.069 3.955 3.960 -0.122 0.000 0.266 430 G HA3 0.069 3.955 3.960 -0.122 0.000 0.266 430 G C -0.313 174.528 174.900 -0.099 0.000 1.000 430 G CA -0.196 44.920 45.100 0.027 0.000 0.776 430 G HN 0.226 nan 8.290 nan 0.000 0.357 431 F N 0.709 120.690 119.950 0.052 0.000 2.348 431 F HA 0.586 5.039 4.527 -0.122 0.000 0.308 431 F C 0.186 175.995 175.800 0.016 0.000 1.175 431 F CA -0.457 57.557 58.000 0.023 0.000 1.080 431 F CB 1.168 40.159 39.000 -0.016 0.000 1.341 431 F HN -0.060 nan 8.300 nan 0.000 0.518 432 D N 0.884 121.432 120.400 0.246 0.000 2.542 432 D HA 0.166 4.732 4.640 -0.122 0.000 0.252 432 D C 0.340 176.681 176.300 0.070 0.000 1.222 432 D CA -0.453 53.617 54.000 0.118 0.000 0.895 432 D CB 1.470 42.320 40.800 0.083 0.000 1.207 432 D HN 0.353 nan 8.370 nan 0.000 0.558 433 L N 4.736 125.959 121.223 -0.000 0.000 2.083 433 L HA 0.051 4.317 4.340 -0.122 0.000 0.209 433 L C 1.909 178.697 176.870 -0.136 0.000 1.083 433 L CA 2.427 57.206 54.840 -0.102 0.000 0.752 433 L CB -0.684 41.243 42.059 -0.219 0.000 0.899 433 L HN 0.534 nan 8.230 nan 0.000 0.433 434 A N -0.426 122.364 122.820 -0.049 0.000 1.855 434 A HA -0.065 4.181 4.320 -0.122 0.000 0.215 434 A C 2.474 179.972 177.584 -0.143 0.000 1.191 434 A CA 1.830 53.819 52.037 -0.080 0.000 0.613 434 A CB -1.241 17.919 19.000 0.266 0.000 0.829 434 A HN 0.552 nan 8.150 nan 0.000 0.442 435 A N -0.066 122.741 122.820 -0.022 0.000 1.883 435 A HA -0.118 4.129 4.320 -0.122 0.000 0.217 435 A C 2.151 179.682 177.584 -0.089 0.000 1.186 435 A CA 1.585 53.606 52.037 -0.027 0.000 0.624 435 A CB -0.684 18.322 19.000 0.010 0.000 0.822 435 A HN 0.498 nan 8.150 nan 0.000 0.444 436 I N 0.021 120.565 120.570 -0.043 0.000 2.091 436 I HA -0.344 3.753 4.170 -0.122 0.000 0.239 436 I C 2.278 178.396 176.117 0.001 0.000 1.061 436 I CA 1.580 62.904 61.300 0.040 0.000 1.317 436 I CB -0.552 37.528 38.000 0.133 0.000 1.031 436 I HN 0.336 nan 8.210 nan 0.000 0.401 437 N N 0.845 119.438 118.700 -0.179 0.000 2.060 437 N HA -0.209 4.458 4.740 -0.122 0.000 0.195 437 N C 1.870 177.266 175.510 -0.189 0.000 1.028 437 N CA 1.533 54.391 53.050 -0.321 0.000 0.861 437 N CB -0.579 37.217 38.487 -1.151 0.000 1.029 437 N HN 0.337 nan 8.380 nan 0.000 0.428 438 L N 0.431 121.543 121.223 -0.184 0.000 2.056 438 L HA -0.154 4.112 4.340 -0.122 0.000 0.207 438 L C 2.522 179.387 176.870 -0.009 0.000 1.078 438 L CA 1.002 55.841 54.840 -0.002 0.000 0.749 438 L CB -0.396 41.722 42.059 0.099 0.000 0.901 438 L HN 0.137 nan 8.230 nan 0.000 0.433 439 Q N 0.233 119.961 119.800 -0.119 0.000 2.124 439 Q HA -0.245 4.022 4.340 -0.122 0.000 0.202 439 Q C 2.206 178.217 176.000 0.018 0.000 0.977 439 Q CA 1.553 57.203 55.803 -0.255 0.000 0.850 439 Q CB -0.044 28.189 28.738 -0.841 0.000 0.901 439 Q HN 0.137 nan 8.270 nan 0.000 0.429 440 R N -0.967 119.652 120.500 0.198 0.000 2.092 440 R HA -0.056 4.211 4.340 -0.122 0.000 0.231 440 R C 2.191 178.713 176.300 0.371 0.000 1.119 440 R CA 1.528 57.945 56.100 0.529 0.000 0.970 440 R CB -1.014 29.642 30.300 0.594 0.000 0.864 440 R HN 0.405 nan 8.270 nan 0.000 0.440 441 C N 0.095 119.325 119.300 -0.117 0.000 2.376 441 C HA -0.142 4.244 4.460 -0.122 0.000 0.275 441 C C 2.588 177.513 174.990 -0.109 0.000 1.200 441 C CA 1.414 60.044 59.018 -0.646 0.000 1.756 441 C CB -0.816 26.689 27.740 -0.392 0.000 2.050 441 C HN 0.528 nan 8.230 nan 0.000 0.460 442 R N 0.155 120.722 120.500 0.112 0.000 2.081 442 R HA -0.127 4.139 4.340 -0.122 0.000 0.235 442 R C 1.920 178.401 176.300 0.301 0.000 1.131 442 R CA 1.865 58.112 56.100 0.246 0.000 0.960 442 R CB -0.450 30.058 30.300 0.348 0.000 0.856 442 R HN 0.568 nan 8.270 nan 0.000 0.436 443 D N -0.137 120.512 120.400 0.414 0.000 2.117 443 D HA -0.160 4.406 4.640 -0.122 0.000 0.198 443 D C 1.403 177.946 176.300 0.406 0.000 0.982 443 D CA 1.312 55.571 54.000 0.432 0.000 0.828 443 D CB -0.048 41.131 40.800 0.632 0.000 0.967 443 D HN 0.364 nan 8.370 nan 0.000 0.464 444 H N -0.928 118.318 119.070 0.293 0.000 2.556 444 H HA 0.177 4.660 4.556 -0.123 0.000 0.268 444 H C 0.800 176.152 175.328 0.041 0.000 0.996 444 H CA 0.541 56.751 56.048 0.269 0.000 1.157 444 H CB 0.165 30.204 29.762 0.462 0.000 1.355 444 H HN 0.284 nan 8.280 nan 0.000 0.597 445 G N 1.751 110.526 108.800 -0.041 0.000 2.368 445 G HA2 -0.238 3.649 3.960 -0.122 0.000 0.290 445 G HA3 -0.238 3.649 3.960 -0.122 0.000 0.290 445 G C 0.027 174.820 174.900 -0.178 0.000 1.098 445 G CA -0.187 44.618 45.100 -0.491 0.000 1.073 445 G HN 0.104 nan 8.290 nan 0.000 0.511 446 M N 0.124 119.714 119.600 -0.016 0.000 2.233 446 M HA 0.284 4.690 4.480 -0.122 0.000 0.355 446 M C -1.782 174.598 176.300 0.134 0.000 1.191 446 M CA -2.094 53.258 55.300 0.086 0.000 1.101 446 M CB 0.535 33.133 32.600 -0.003 0.000 1.592 446 M HN -0.006 nan 8.290 nan 0.000 0.461 447 P HA 0.027 nan 4.420 nan 0.000 0.267 447 P C 0.350 177.732 177.300 0.136 0.000 1.201 447 P CA 0.152 63.273 63.100 0.034 0.000 0.775 447 P CB 0.389 31.914 31.700 -0.292 0.000 0.854 448 G N 0.541 109.360 108.800 0.031 0.000 2.631 448 G HA2 -0.066 3.820 3.960 -0.122 0.000 0.271 448 G HA3 -0.066 3.820 3.960 -0.122 0.000 0.271 448 G C 0.390 175.406 174.900 0.193 0.000 1.302 448 G CA -0.186 44.961 45.100 0.079 0.000 1.002 448 G HN 0.499 nan 8.290 nan 0.000 0.519 449 Y N 0.158 120.487 120.300 0.049 0.000 2.165 449 Y HA -0.199 4.277 4.550 -0.123 0.000 0.286 449 Y C 2.631 178.584 175.900 0.089 0.000 1.155 449 Y CA 2.440 60.594 58.100 0.090 0.000 1.164 449 Y CB 0.009 38.459 38.460 -0.016 0.000 0.978 449 Y HN 0.405 nan 8.280 nan 0.000 0.513 450 N N -0.405 118.311 118.700 0.027 0.000 2.309 450 N HA -0.139 4.528 4.740 -0.122 0.000 0.182 450 N C 1.978 177.423 175.510 -0.108 0.000 1.018 450 N CA 1.265 54.266 53.050 -0.083 0.000 0.876 450 N CB -0.327 38.157 38.487 -0.005 0.000 0.972 450 N HN 0.319 nan 8.380 nan 0.000 0.434 451 S N 0.021 115.636 115.700 -0.140 0.000 2.356 451 S HA -0.113 4.284 4.470 -0.122 0.000 0.223 451 S C 1.635 176.034 174.600 -0.334 0.000 1.032 451 S CA 0.994 59.017 58.200 -0.295 0.000 1.005 451 S CB -0.280 62.630 63.200 -0.484 0.000 0.867 451 S HN 0.496 nan 8.310 nan 0.000 0.449 452 W N 1.833 123.119 121.300 -0.023 0.000 2.418 452 W HA 0.066 4.653 4.660 -0.121 0.000 0.292 452 W C 2.555 179.086 176.519 0.020 0.000 1.213 452 W CA -0.033 57.329 57.345 0.028 0.000 1.283 452 W CB -0.181 29.278 29.460 -0.001 0.000 1.119 452 W HN 0.078 nan 8.180 nan 0.000 0.542 453 R N 0.300 120.803 120.500 0.006 0.000 2.080 453 R HA -0.126 4.141 4.340 -0.122 0.000 0.236 453 R C 2.367 178.684 176.300 0.028 0.000 1.137 453 R CA 1.656 57.715 56.100 -0.069 0.000 0.943 453 R CB -1.716 28.418 30.300 -0.276 0.000 0.846 453 R HN 0.363 nan 8.270 nan 0.000 0.431 454 G N 1.093 109.895 108.800 0.003 0.000 2.553 454 G HA2 -0.340 3.546 3.960 -0.122 0.000 0.218 454 G HA3 -0.340 3.546 3.960 -0.122 0.000 0.218 454 G C 1.356 176.309 174.900 0.088 0.000 1.195 454 G CA 0.936 46.048 45.100 0.021 0.000 0.779 454 G HN 0.300 nan 8.290 nan 0.000 0.577 455 F N 0.980 120.910 119.950 -0.033 0.000 2.176 455 F HA -0.193 4.260 4.527 -0.123 0.000 0.301 455 F C 2.153 178.007 175.800 0.091 0.000 1.071 455 F CA 1.254 59.276 58.000 0.036 0.000 1.289 455 F CB -0.204 38.882 39.000 0.143 0.000 1.028 455 F HN 0.179 nan 8.300 nan 0.000 0.494 456 c N 0.301 118.986 118.600 0.141 0.000 2.780 456 c HA 0.473 4.969 4.570 -0.122 0.000 0.287 456 c C 1.553 175.696 174.090 0.088 0.000 1.288 456 c CA 0.297 56.669 56.329 0.072 0.000 1.713 456 c CB -1.139 41.462 42.510 0.151 0.000 1.955 456 c HN 0.826 nan 8.230 nan 0.000 0.613 457 G N 1.498 110.321 108.800 0.038 0.000 2.273 457 G HA2 -0.246 3.641 3.960 -0.122 0.000 0.280 457 G HA3 -0.246 3.641 3.960 -0.122 0.000 0.280 457 G C -0.321 174.604 174.900 0.040 0.000 1.047 457 G CA 0.218 45.335 45.100 0.028 0.000 0.869 457 G HN 0.555 nan 8.290 nan 0.000 0.502 458 L N 0.406 121.653 121.223 0.041 0.000 2.354 458 L HA 0.637 4.904 4.340 -0.122 0.000 0.269 458 L C 1.193 178.069 176.870 0.010 0.000 1.005 458 L CA -0.704 54.155 54.840 0.033 0.000 0.819 458 L CB 1.935 44.022 42.059 0.045 0.000 1.311 458 L HN 0.352 nan 8.230 nan 0.000 0.423 459 S N 1.117 116.824 115.700 0.012 0.000 2.553 459 S HA 0.000 4.397 4.470 -0.122 0.000 0.293 459 S C -0.349 174.250 174.600 -0.001 0.000 1.296 459 S CA -0.334 57.872 58.200 0.010 0.000 1.046 459 S CB 0.062 63.274 63.200 0.021 0.000 0.810 459 S HN 0.607 nan 8.310 nan 0.000 0.505 460 Q N 2.137 121.939 119.800 0.004 0.000 2.456 460 Q HA 0.360 4.626 4.340 -0.122 0.000 0.252 460 Q C -2.481 173.541 176.000 0.038 0.000 1.042 460 Q CA -1.972 53.833 55.803 0.004 0.000 0.766 460 Q CB 1.161 29.894 28.738 -0.009 0.000 1.196 460 Q HN 0.563 nan 8.270 nan 0.000 0.504 461 P HA -0.019 nan 4.420 nan 0.000 0.265 461 P C -0.220 177.119 177.300 0.065 0.000 1.193 461 P CA -0.089 63.055 63.100 0.073 0.000 0.765 461 P CB 1.108 32.869 31.700 0.103 0.000 0.823 462 K N 0.398 120.826 120.400 0.046 0.000 2.402 462 K HA 0.164 4.410 4.320 -0.122 0.000 0.204 462 K C 0.748 177.368 176.600 0.033 0.000 1.056 462 K CA 0.429 56.741 56.287 0.041 0.000 1.069 462 K CB 0.626 33.148 32.500 0.037 0.000 0.888 462 K HN 0.657 nan 8.250 nan 0.000 0.546 463 T N -3.205 111.366 114.554 0.028 0.000 2.864 463 T HA 0.339 4.615 4.350 -0.122 0.000 0.299 463 T C 1.069 175.776 174.700 0.012 0.000 1.166 463 T CA -0.824 61.288 62.100 0.019 0.000 1.007 463 T CB 1.432 70.312 68.868 0.020 0.000 1.219 463 T HN -0.112 nan 8.240 nan 0.000 0.506 464 L N 0.604 121.830 121.223 0.005 0.000 2.010 464 L HA -0.217 4.050 4.340 -0.122 0.000 0.219 464 L C 2.664 179.537 176.870 0.006 0.000 1.077 464 L CA 2.027 56.867 54.840 0.001 0.000 0.773 464 L CB -0.369 41.690 42.059 -0.000 0.000 0.892 464 L HN 0.867 nan 8.230 nan 0.000 0.436 465 K N -1.031 119.375 120.400 0.010 0.000 2.155 465 K HA -0.094 4.152 4.320 -0.122 0.000 0.203 465 K C 1.889 178.498 176.600 0.016 0.000 1.052 465 K CA 1.018 57.312 56.287 0.011 0.000 0.948 465 K CB -0.223 32.284 32.500 0.011 0.000 0.728 465 K HN 0.505 nan 8.250 nan 0.000 0.448 466 G N 1.097 109.910 108.800 0.021 0.000 2.418 466 G HA2 -0.241 3.646 3.960 -0.122 0.000 0.217 466 G HA3 -0.241 3.646 3.960 -0.122 0.000 0.217 466 G C 1.334 176.256 174.900 0.036 0.000 1.158 466 G CA 0.563 45.681 45.100 0.030 0.000 0.771 466 G HN 0.218 nan 8.290 nan 0.000 0.545 467 L N 0.438 121.678 121.223 0.029 0.000 2.093 467 L HA 0.007 4.273 4.340 -0.122 0.000 0.208 467 L C 2.914 179.791 176.870 0.012 0.000 1.085 467 L CA 1.773 56.627 54.840 0.023 0.000 0.755 467 L CB -0.622 41.434 42.059 -0.004 0.000 0.904 467 L HN 0.306 nan 8.230 nan 0.000 0.435 468 Q N -1.303 118.502 119.800 0.008 0.000 2.077 468 Q HA -0.221 4.046 4.340 -0.122 0.000 0.206 468 Q C 1.950 177.957 176.000 0.012 0.000 0.989 468 Q CA 2.463 58.269 55.803 0.006 0.000 0.853 468 Q CB -0.310 28.431 28.738 0.005 0.000 0.907 468 Q HN 0.560 nan 8.270 nan 0.000 0.418 469 T N 0.334 114.899 114.554 0.019 0.000 2.701 469 T HA -0.096 4.180 4.350 -0.122 0.000 0.263 469 T C 2.054 176.772 174.700 0.031 0.000 1.040 469 T CA 1.200 63.313 62.100 0.022 0.000 1.147 469 T CB -0.339 68.542 68.868 0.023 0.000 0.865 469 T HN 0.033 nan 8.240 nan 0.000 0.426 470 V N 1.535 121.477 119.914 0.046 0.000 2.282 470 V HA -0.134 3.912 4.120 -0.122 0.000 0.249 470 V C 2.311 178.438 176.094 0.055 0.000 1.057 470 V CA 1.471 63.812 62.300 0.068 0.000 1.032 470 V CB -0.574 31.320 31.823 0.119 0.000 0.645 470 V HN 0.329 nan 8.190 nan 0.000 0.447 471 L N -0.775 120.467 121.223 0.032 0.000 2.492 471 L HA 0.118 4.384 4.340 -0.122 0.000 0.223 471 L C 1.354 178.227 176.870 0.006 0.000 1.132 471 L CA 0.796 55.641 54.840 0.010 0.000 0.850 471 L CB -1.304 40.742 42.059 -0.020 0.000 0.966 471 L HN 0.397 nan 8.230 nan 0.000 0.454 472 K N 0.419 120.825 120.400 0.010 0.000 3.012 472 K HA -0.245 4.002 4.320 -0.122 0.000 0.259 472 K C 0.152 176.753 176.600 0.001 0.000 0.989 472 K CA 0.577 56.868 56.287 0.006 0.000 0.728 472 K CB -1.291 31.213 32.500 0.007 0.000 1.260 472 K HN 0.301 nan 8.250 nan 0.000 0.480 473 N N 0.205 118.903 118.700 -0.002 0.000 2.454 473 N HA 0.180 4.846 4.740 -0.122 0.000 0.291 473 N C 0.085 175.592 175.510 -0.005 0.000 1.079 473 N CA -0.569 52.478 53.050 -0.005 0.000 0.893 473 N CB 1.446 39.927 38.487 -0.010 0.000 1.512 473 N HN -0.043 nan 8.380 nan 0.000 0.497 474 K N 2.558 122.957 120.400 -0.003 0.000 2.044 474 K HA 0.196 4.442 4.320 -0.122 0.000 0.204 474 K C 1.653 178.251 176.600 -0.003 0.000 1.049 474 K CA 0.781 57.067 56.287 -0.002 0.000 0.945 474 K CB 0.307 32.808 32.500 0.000 0.000 0.724 474 K HN 0.543 nan 8.250 nan 0.000 0.440 475 I N 1.110 121.679 120.570 -0.002 0.000 2.202 475 I HA -0.259 3.837 4.170 -0.122 0.000 0.242 475 I C 2.412 178.527 176.117 -0.002 0.000 1.091 475 I CA 0.719 62.019 61.300 -0.001 0.000 1.368 475 I CB -0.321 37.680 38.000 0.002 0.000 1.058 475 I HN 0.148 nan 8.210 nan 0.000 0.410 476 L N 1.834 123.054 121.223 -0.005 0.000 2.012 476 L HA -0.190 4.076 4.340 -0.122 0.000 0.210 476 L C 2.614 179.476 176.870 -0.014 0.000 1.073 476 L CA 2.288 57.123 54.840 -0.009 0.000 0.748 476 L CB -0.956 41.092 42.059 -0.018 0.000 0.891 476 L HN 0.198 nan 8.230 nan 0.000 0.431 477 A N -0.823 121.985 122.820 -0.019 0.000 1.986 477 A HA -0.305 3.942 4.320 -0.122 0.000 0.220 477 A C 2.467 180.043 177.584 -0.013 0.000 1.171 477 A CA 2.176 54.199 52.037 -0.023 0.000 0.640 477 A CB -0.654 18.335 19.000 -0.018 0.000 0.811 477 A HN 0.585 nan 8.150 nan 0.000 0.451 478 K N -0.264 120.132 120.400 -0.007 0.000 2.116 478 K HA -0.064 4.182 4.320 -0.122 0.000 0.203 478 K C 1.932 178.531 176.600 -0.002 0.000 1.052 478 K CA 1.240 57.524 56.287 -0.005 0.000 0.952 478 K CB -0.111 32.387 32.500 -0.004 0.000 0.729 478 K HN 0.469 nan 8.250 nan 0.000 0.446 479 K N 0.486 120.888 120.400 0.003 0.000 2.002 479 K HA -0.134 4.112 4.320 -0.122 0.000 0.209 479 K C 1.992 178.607 176.600 0.024 0.000 1.048 479 K CA 1.113 57.404 56.287 0.007 0.000 0.930 479 K CB -0.231 32.276 32.500 0.012 0.000 0.714 479 K HN 0.004 nan 8.250 nan 0.000 0.438 480 L N 0.922 122.174 121.223 0.049 0.000 2.051 480 L HA -0.196 4.071 4.340 -0.122 0.000 0.214 480 L C 2.451 179.406 176.870 0.142 0.000 1.076 480 L CA 1.728 56.649 54.840 0.134 0.000 0.758 480 L CB -0.535 41.548 42.059 0.040 0.000 0.890 480 L HN 0.252 nan 8.230 nan 0.000 0.433 481 M N -1.271 118.353 119.600 0.041 0.000 2.288 481 M HA -0.093 4.313 4.480 -0.122 0.000 0.266 481 M C 1.575 177.861 176.300 -0.024 0.000 1.072 481 M CA 1.288 56.592 55.300 0.006 0.000 1.132 481 M CB -0.228 32.360 32.600 -0.020 0.000 1.386 481 M HN 0.087 nan 8.290 nan 0.000 0.432 482 D N -0.056 120.330 120.400 -0.023 0.000 2.178 482 D HA -0.067 4.499 4.640 -0.122 0.000 0.202 482 D C 1.926 178.183 176.300 -0.072 0.000 0.974 482 D CA 1.182 55.155 54.000 -0.045 0.000 0.841 482 D CB -0.090 40.691 40.800 -0.032 0.000 0.953 482 D HN 0.370 nan 8.370 nan 0.000 0.478 483 L N -1.120 120.051 121.223 -0.086 0.000 2.209 483 L HA -0.065 4.202 4.340 -0.122 0.000 0.207 483 L C 1.378 178.074 176.870 -0.291 0.000 1.094 483 L CA 0.715 55.429 54.840 -0.209 0.000 0.790 483 L CB 0.082 41.957 42.059 -0.306 0.000 0.932 483 L HN 0.063 nan 8.230 nan 0.000 0.447 484 Y N -1.412 118.826 120.300 -0.104 0.000 2.444 484 Y HA 0.074 4.551 4.550 -0.123 0.000 0.252 484 Y C 1.213 176.941 175.900 -0.286 0.000 1.091 484 Y CA -0.548 57.473 58.100 -0.131 0.000 1.276 484 Y CB 0.553 38.955 38.460 -0.097 0.000 1.170 484 Y HN -0.100 nan 8.280 nan 0.000 0.517 485 K N -0.423 119.840 120.400 -0.228 0.000 3.495 485 K HA -0.236 4.010 4.320 -0.122 0.000 0.288 485 K C 0.392 176.689 176.600 -0.505 0.000 0.908 485 K CA 1.688 57.625 56.287 -0.584 0.000 1.231 485 K CB -1.815 29.828 32.500 -1.429 0.000 1.399 485 K HN 0.391 nan 8.250 nan 0.000 0.465 486 T N -0.906 113.484 114.554 -0.273 0.000 2.942 486 T HA 0.484 4.761 4.350 -0.122 0.000 0.327 486 T C -2.607 172.065 174.700 -0.046 0.000 1.360 486 T CA -1.109 60.926 62.100 -0.107 0.000 1.055 486 T CB 2.275 71.142 68.868 -0.002 0.000 1.261 486 T HN -0.225 nan 8.240 nan 0.000 0.485 487 P HA 0.067 nan 4.420 nan 0.000 0.221 487 P C 0.839 178.146 177.300 0.012 0.000 1.150 487 P CA 0.641 63.728 63.100 -0.021 0.000 0.800 487 P CB 0.133 31.865 31.700 0.054 0.000 0.787 488 D N -0.500 119.920 120.400 0.032 0.000 2.239 488 D HA -0.166 4.401 4.640 -0.122 0.000 0.202 488 D C 1.245 177.537 176.300 -0.015 0.000 0.993 488 D CA 1.128 55.144 54.000 0.026 0.000 0.874 488 D CB -0.736 40.083 40.800 0.032 0.000 0.922 488 D HN 0.183 nan 8.370 nan 0.000 0.464 489 N N -0.131 118.547 118.700 -0.037 0.000 2.353 489 N HA 0.084 4.750 4.740 -0.122 0.000 0.185 489 N C 0.300 175.684 175.510 -0.210 0.000 1.098 489 N CA -0.077 52.937 53.050 -0.059 0.000 0.872 489 N CB 0.298 38.827 38.487 0.069 0.000 0.970 489 N HN 0.260 nan 8.380 nan 0.000 0.467 490 I N 2.454 122.767 120.570 -0.428 0.000 2.671 490 I HA -0.093 4.003 4.170 -0.122 0.000 0.285 490 I C 0.003 175.921 176.117 -0.332 0.000 1.148 490 I CA 0.116 60.913 61.300 -0.838 0.000 1.386 490 I CB 0.004 37.619 38.000 -0.641 0.000 1.406 490 I HN -0.099 nan 8.210 nan 0.000 0.540 491 D N 6.220 126.485 120.400 -0.226 0.000 2.648 491 D HA -0.132 4.434 4.640 -0.122 0.000 0.229 491 D C 1.164 177.503 176.300 0.065 0.000 1.119 491 D CA 0.280 54.295 54.000 0.025 0.000 0.850 491 D CB 1.143 42.041 40.800 0.163 0.000 1.169 491 D HN 0.473 nan 8.370 nan 0.000 0.489 492 I N 3.067 123.705 120.570 0.113 0.000 2.248 492 I HA -0.233 3.864 4.170 -0.122 0.000 0.248 492 I C 1.866 178.066 176.117 0.138 0.000 1.107 492 I CA 1.332 62.716 61.300 0.139 0.000 1.373 492 I CB -0.152 37.873 38.000 0.040 0.000 1.055 492 I HN 0.627 nan 8.210 nan 0.000 0.418 493 W N 0.571 121.873 121.300 0.003 0.000 2.335 493 W HA -0.241 4.345 4.660 -0.124 0.000 0.311 493 W C 2.261 178.825 176.519 0.074 0.000 1.213 493 W CA 2.002 59.385 57.345 0.064 0.000 1.274 493 W CB -0.408 29.114 29.460 0.103 0.000 1.148 493 W HN 0.250 nan 8.180 nan 0.000 0.498 494 I N 0.572 121.134 120.570 -0.014 0.000 2.876 494 I HA 0.162 4.258 4.170 -0.122 0.000 0.264 494 I C 2.289 178.269 176.117 -0.229 0.000 1.204 494 I CA 1.771 62.932 61.300 -0.232 0.000 1.485 494 I CB -0.799 37.245 38.000 0.075 0.000 1.103 494 I HN 0.043 nan 8.210 nan 0.000 0.446 495 G N -0.167 108.528 108.800 -0.176 0.000 2.395 495 G HA2 -0.100 3.787 3.960 -0.122 0.000 0.214 495 G HA3 -0.100 3.787 3.960 -0.122 0.000 0.214 495 G C 1.690 176.548 174.900 -0.071 0.000 1.177 495 G CA 0.477 45.396 45.100 -0.301 0.000 0.794 495 G HN 0.482 nan 8.290 nan 0.000 0.532 496 G N 0.853 109.677 108.800 0.040 0.000 2.440 496 G HA2 -0.235 3.651 3.960 -0.122 0.000 0.218 496 G HA3 -0.235 3.651 3.960 -0.122 0.000 0.218 496 G C 1.629 176.502 174.900 -0.045 0.000 1.154 496 G CA 1.143 46.276 45.100 0.054 0.000 0.767 496 G HN 0.532 nan 8.290 nan 0.000 0.552 497 N N 0.401 118.991 118.700 -0.183 0.000 2.446 497 N HA 0.223 4.889 4.740 -0.122 0.000 0.179 497 N C 2.155 177.574 175.510 -0.151 0.000 1.054 497 N CA 0.493 53.424 53.050 -0.198 0.000 0.905 497 N CB 0.056 38.308 38.487 -0.392 0.000 0.973 497 N HN 0.327 nan 8.380 nan 0.000 0.448 498 A N 0.774 123.500 122.820 -0.156 0.000 2.119 498 A HA -0.018 4.229 4.320 -0.122 0.000 0.216 498 A C 0.653 178.200 177.584 -0.062 0.000 1.152 498 A CA 0.480 52.447 52.037 -0.117 0.000 0.708 498 A CB -0.035 18.874 19.000 -0.152 0.000 0.805 498 A HN 0.266 nan 8.150 nan 0.000 0.460 499 E N 1.289 121.474 120.200 -0.025 0.000 2.398 499 E HA 0.205 4.482 4.350 -0.122 0.000 0.263 499 E C -2.283 174.318 176.600 0.003 0.000 1.046 499 E CA -1.785 54.624 56.400 0.016 0.000 0.908 499 E CB 0.327 30.068 29.700 0.068 0.000 0.963 499 E HN 0.320 nan 8.360 nan 0.000 0.431 500 P HA -0.002 nan 4.420 nan 0.000 0.274 500 P C -0.624 176.678 177.300 0.004 0.000 1.231 500 P CA 0.009 63.111 63.100 0.003 0.000 0.790 500 P CB 0.624 32.328 31.700 0.006 0.000 0.951 501 M N 1.649 121.248 119.600 -0.002 0.000 2.228 501 M HA 0.080 4.487 4.480 -0.122 0.000 0.351 501 M C 0.817 177.114 176.300 -0.006 0.000 1.233 501 M CA -0.390 54.905 55.300 -0.008 0.000 1.129 501 M CB 0.494 33.088 32.600 -0.010 0.000 1.604 501 M HN 0.186 nan 8.290 nan 0.000 0.457 502 V N 0.654 120.564 119.914 -0.006 0.000 3.287 502 V HA 0.088 4.135 4.120 -0.122 0.000 0.306 502 V C 0.326 176.413 176.094 -0.012 0.000 1.103 502 V CA -0.676 61.623 62.300 -0.001 0.000 1.159 502 V CB 0.218 32.047 31.823 0.009 0.000 1.036 502 V HN 0.862 nan 8.190 nan 0.000 0.487 503 E N 2.129 122.322 120.200 -0.012 0.000 2.502 503 E HA 0.075 4.351 4.350 -0.122 0.000 0.261 503 E C 0.677 177.259 176.600 -0.029 0.000 0.974 503 E CA 0.397 56.785 56.400 -0.019 0.000 0.936 503 E CB 0.119 29.808 29.700 -0.017 0.000 0.926 503 E HN 0.707 nan 8.360 nan 0.000 0.459 504 R N 0.557 121.035 120.500 -0.036 0.000 3.989 504 R HA -0.221 4.046 4.340 -0.122 0.000 0.335 504 R C 0.334 176.597 176.300 -0.063 0.000 1.223 504 R CA 0.865 56.934 56.100 -0.051 0.000 0.962 504 R CB -2.231 28.040 30.300 -0.048 0.000 1.393 504 R HN 0.605 nan 8.270 nan 0.000 0.554 505 G N -0.647 108.121 108.800 -0.053 0.000 2.753 505 G HA2 0.590 4.476 3.960 -0.122 0.000 0.285 505 G HA3 0.590 4.476 3.960 -0.122 0.000 0.285 505 G C 0.440 175.310 174.900 -0.051 0.000 1.344 505 G CA -0.601 44.462 45.100 -0.061 0.000 1.050 505 G HN 0.026 nan 8.290 nan 0.000 0.532 506 R N -0.796 119.676 120.500 -0.047 0.000 2.569 506 R HA 0.255 4.521 4.340 -0.122 0.000 0.422 506 R C -0.157 176.095 176.300 -0.079 0.000 0.980 506 R CA -0.015 56.089 56.100 0.007 0.000 1.164 506 R CB 0.407 30.814 30.300 0.178 0.000 1.520 506 R HN 0.548 nan 8.270 nan 0.000 0.567 507 V N -4.225 115.596 119.914 -0.155 0.000 3.181 507 V HA 0.921 4.967 4.120 -0.122 0.000 0.308 507 V C 0.284 176.324 176.094 -0.090 0.000 1.214 507 V CA -0.915 61.275 62.300 -0.184 0.000 1.053 507 V CB 1.677 33.275 31.823 -0.376 0.000 1.069 507 V HN 0.045 nan 8.190 nan 0.000 0.441 508 G N -0.006 108.761 108.800 -0.055 0.000 2.510 508 G HA2 0.569 4.455 3.960 -0.122 0.000 0.280 508 G HA3 0.569 4.455 3.960 -0.122 0.000 0.280 508 G C -1.872 173.042 174.900 0.023 0.000 1.386 508 G CA -0.763 44.335 45.100 -0.004 0.000 1.047 508 G HN 0.646 nan 8.290 nan 0.000 0.527 509 P HA -0.082 nan 4.420 nan 0.000 0.215 509 P C 2.108 179.464 177.300 0.093 0.000 1.157 509 P CA 0.414 63.574 63.100 0.099 0.000 0.868 509 P CB 0.087 31.844 31.700 0.095 0.000 0.788 510 L N -1.089 120.177 121.223 0.072 0.000 1.994 510 L HA -0.113 4.154 4.340 -0.122 0.000 0.208 510 L C 2.129 179.007 176.870 0.012 0.000 1.071 510 L CA 1.886 56.762 54.840 0.060 0.000 0.745 510 L CB -1.650 40.453 42.059 0.074 0.000 0.892 510 L HN -0.161 nan 8.230 nan 0.000 0.431 511 L N -0.059 121.159 121.223 -0.008 0.000 2.079 511 L HA -0.126 4.140 4.340 -0.122 0.000 0.210 511 L C 2.644 179.450 176.870 -0.107 0.000 1.081 511 L CA 1.932 56.733 54.840 -0.065 0.000 0.752 511 L CB -1.509 40.492 42.059 -0.097 0.000 0.896 511 L HN 0.384 nan 8.230 nan 0.000 0.433 512 A N -1.659 121.119 122.820 -0.071 0.000 1.877 512 A HA -0.286 3.960 4.320 -0.122 0.000 0.216 512 A C 2.581 179.978 177.584 -0.312 0.000 1.186 512 A CA 1.716 53.722 52.037 -0.051 0.000 0.620 512 A CB -1.453 17.626 19.000 0.132 0.000 0.822 512 A HN 0.579 nan 8.150 nan 0.000 0.443 513 c N -0.265 118.074 118.600 -0.434 0.000 2.393 513 c HA -0.117 4.380 4.570 -0.122 0.000 0.276 513 c C 2.654 176.332 174.090 -0.688 0.000 1.215 513 c CA 1.426 57.074 56.329 -1.136 0.000 1.743 513 c CB -1.605 40.571 42.510 -0.556 0.000 2.044 513 c HN 0.576 nan 8.230 nan 0.000 0.464 514 L N 0.355 121.455 121.223 -0.204 0.000 2.027 514 L HA -0.095 4.171 4.340 -0.122 0.000 0.206 514 L C 2.714 179.656 176.870 0.121 0.000 1.074 514 L CA 1.433 56.315 54.840 0.069 0.000 0.745 514 L CB -0.774 41.304 42.059 0.033 0.000 0.898 514 L HN 0.402 nan 8.230 nan 0.000 0.433 515 L N -0.173 121.082 121.223 0.054 0.000 1.955 515 L HA -0.153 4.114 4.340 -0.122 0.000 0.213 515 L C 2.790 179.753 176.870 0.155 0.000 1.072 515 L CA 1.663 56.608 54.840 0.175 0.000 0.755 515 L CB -1.579 40.536 42.059 0.093 0.000 0.888 515 L HN 0.334 nan 8.230 nan 0.000 0.432 516 G N -0.335 108.460 108.800 -0.007 0.000 2.556 516 G HA2 -0.306 3.581 3.960 -0.122 0.000 0.220 516 G HA3 -0.306 3.581 3.960 -0.122 0.000 0.220 516 G C 1.746 176.695 174.900 0.082 0.000 1.156 516 G CA 0.890 46.023 45.100 0.055 0.000 0.766 516 G HN 0.237 nan 8.290 nan 0.000 0.583 517 R N -0.427 119.997 120.500 -0.128 0.000 2.082 517 R HA -0.142 4.125 4.340 -0.122 0.000 0.234 517 R C 2.736 179.085 176.300 0.081 0.000 1.136 517 R CA 1.861 57.935 56.100 -0.043 0.000 0.935 517 R CB -0.585 29.610 30.300 -0.176 0.000 0.842 517 R HN 0.398 nan 8.270 nan 0.000 0.430 518 Q N 0.042 119.931 119.800 0.149 0.000 2.096 518 Q HA -0.184 4.082 4.340 -0.122 0.000 0.208 518 Q C 1.809 177.689 176.000 -0.200 0.000 0.993 518 Q CA 1.961 57.709 55.803 -0.092 0.000 0.862 518 Q CB -0.318 27.988 28.738 -0.721 0.000 0.915 518 Q HN 0.234 nan 8.270 nan 0.000 0.416 519 F N 0.227 120.180 119.950 0.005 0.000 2.146 519 F HA -0.125 4.329 4.527 -0.122 0.000 0.298 519 F C 2.502 178.459 175.800 0.261 0.000 1.096 519 F CA 1.478 59.550 58.000 0.119 0.000 1.275 519 F CB -0.649 38.328 39.000 -0.038 0.000 1.008 519 F HN 0.226 nan 8.300 nan 0.000 0.480 520 Q N 0.799 120.809 119.800 0.351 0.000 2.077 520 Q HA -0.268 3.999 4.340 -0.122 0.000 0.206 520 Q C 2.057 178.139 176.000 0.138 0.000 0.989 520 Q CA 2.011 57.960 55.803 0.243 0.000 0.853 520 Q CB -0.385 28.469 28.738 0.194 0.000 0.907 520 Q HN 0.518 nan 8.270 nan 0.000 0.418 521 Q N 0.173 120.037 119.800 0.106 0.000 2.046 521 Q HA -0.116 4.151 4.340 -0.122 0.000 0.200 521 Q C 2.269 178.316 176.000 0.078 0.000 0.975 521 Q CA 1.697 57.541 55.803 0.069 0.000 0.836 521 Q CB -0.273 28.506 28.738 0.069 0.000 0.896 521 Q HN 0.664 nan 8.270 nan 0.000 0.428 522 I N -1.487 119.132 120.570 0.081 0.000 2.916 522 I HA -0.134 3.962 4.170 -0.122 0.000 0.267 522 I C 2.255 178.457 176.117 0.140 0.000 1.263 522 I CA 0.989 62.366 61.300 0.128 0.000 1.471 522 I CB -0.283 37.782 38.000 0.108 0.000 1.089 522 I HN 0.087 nan 8.210 nan 0.000 0.468 523 R N 1.622 122.099 120.500 -0.038 0.000 2.087 523 R HA -0.065 4.201 4.340 -0.122 0.000 0.216 523 R C 1.382 177.529 176.300 -0.255 0.000 1.114 523 R CA 1.324 57.081 56.100 -0.572 0.000 1.002 523 R CB -0.257 29.292 30.300 -1.252 0.000 0.903 523 R HN 0.270 nan 8.270 nan 0.000 0.445 524 D N 0.161 120.522 120.400 -0.065 0.000 2.264 524 D HA -0.051 4.515 4.640 -0.122 0.000 0.208 524 D C 1.321 177.682 176.300 0.103 0.000 0.966 524 D CA 1.362 55.377 54.000 0.024 0.000 0.864 524 D CB -0.200 40.588 40.800 -0.020 0.000 0.933 524 D HN 0.512 nan 8.370 nan 0.000 0.499 525 G N -0.442 108.458 108.800 0.166 0.000 3.284 525 G HA2 -0.026 3.861 3.960 -0.122 0.000 0.236 525 G HA3 -0.026 3.861 3.960 -0.122 0.000 0.236 525 G C -0.128 175.091 174.900 0.532 0.000 1.158 525 G CA -0.258 45.002 45.100 0.266 0.000 0.774 525 G HN -0.010 nan 8.290 nan 0.000 0.545 526 D N 0.115 120.833 120.400 0.529 0.000 2.427 526 D HA 0.201 4.768 4.640 -0.122 0.000 0.226 526 D C 1.421 177.836 176.300 0.192 0.000 1.076 526 D CA -0.761 53.524 54.000 0.475 0.000 0.849 526 D CB 1.106 42.247 40.800 0.568 0.000 1.052 526 D HN 0.057 nan 8.370 nan 0.000 0.515 527 R N 2.755 123.066 120.500 -0.315 0.000 2.249 527 R HA -0.072 4.195 4.340 -0.122 0.000 0.230 527 R C 0.530 176.406 176.300 -0.707 0.000 1.121 527 R CA 1.219 56.667 56.100 -1.087 0.000 0.997 527 R CB -0.014 29.511 30.300 -1.291 0.000 0.867 527 R HN 0.415 nan 8.270 nan 0.000 0.465 528 F N -1.127 118.753 119.950 -0.117 0.000 2.654 528 F HA 0.164 4.616 4.527 -0.125 0.000 0.303 528 F C 0.407 176.279 175.800 0.119 0.000 1.099 528 F CA -0.975 56.996 58.000 -0.049 0.000 1.270 528 F CB 0.175 39.115 39.000 -0.101 0.000 1.024 528 F HN 0.075 nan 8.300 nan 0.000 0.548 529 W N 3.348 124.721 121.300 0.122 0.000 2.391 529 W HA -0.187 4.417 4.660 -0.093 0.000 0.339 529 W C 1.361 177.948 176.519 0.114 0.000 1.252 529 W CA -0.260 57.139 57.345 0.092 0.000 1.304 529 W CB 0.410 29.824 29.460 -0.078 0.000 1.179 529 W HN 0.506 nan 8.180 nan 0.000 0.567 530 W N 4.516 125.540 121.300 -0.460 0.000 2.350 530 W HA -0.208 4.423 4.660 -0.049 0.000 0.289 530 W C 0.852 177.380 176.519 0.016 0.000 1.215 530 W CA 1.642 58.947 57.345 -0.066 0.000 1.236 530 W CB -0.731 28.625 29.460 -0.173 0.000 1.130 530 W HN 0.462 nan 8.180 nan 0.000 0.541 531 E N 0.803 120.301 120.200 -1.170 0.000 2.478 531 E HA -0.096 4.180 4.350 -0.122 0.000 0.194 531 E C 0.371 176.904 176.600 -0.112 0.000 1.045 531 E CA -0.161 55.731 56.400 -0.848 0.000 0.868 531 E CB -0.421 28.698 29.700 -0.967 0.000 0.885 531 E HN 0.014 nan 8.360 nan 0.000 0.505 532 N N 2.887 121.630 118.700 0.071 0.000 2.417 532 N HA -0.012 4.654 4.740 -0.122 0.000 0.272 532 N C -2.567 173.004 175.510 0.102 0.000 1.304 532 N CA -1.379 51.811 53.050 0.233 0.000 0.906 532 N CB 0.408 39.010 38.487 0.190 0.000 1.135 532 N HN -0.193 nan 8.380 nan 0.000 0.483 533 P HA 0.135 nan 4.420 nan 0.000 0.264 533 P C 0.669 177.975 177.300 0.010 0.000 1.193 533 P CA 0.483 63.609 63.100 0.044 0.000 0.763 533 P CB 0.576 32.299 31.700 0.039 0.000 0.810 534 G N 1.209 110.011 108.800 0.004 0.000 2.176 534 G HA2 -0.256 3.630 3.960 -0.122 0.000 0.232 534 G HA3 -0.256 3.630 3.960 -0.122 0.000 0.232 534 G C 0.798 175.666 174.900 -0.055 0.000 0.986 534 G CA 0.147 45.231 45.100 -0.027 0.000 0.643 534 G HN 0.415 nan 8.290 nan 0.000 0.522 535 V N -0.597 119.289 119.914 -0.047 0.000 2.500 535 V HA 0.437 4.484 4.120 -0.122 0.000 0.243 535 V C 0.962 176.869 176.094 -0.313 0.000 1.039 535 V CA 1.490 63.708 62.300 -0.135 0.000 1.053 535 V CB -0.165 31.613 31.823 -0.075 0.000 0.695 535 V HN 0.271 nan 8.190 nan 0.000 0.463 536 F N -0.133 119.848 119.950 0.052 0.000 2.563 536 F HA 0.488 4.984 4.527 -0.052 0.000 0.316 536 F C 0.726 176.504 175.800 -0.036 0.000 1.076 536 F CA -0.866 57.140 58.000 0.010 0.000 0.921 536 F CB 1.527 40.580 39.000 0.088 0.000 1.209 536 F HN -0.097 nan 8.300 nan 0.000 0.462 537 T N -1.831 112.771 114.554 0.081 0.000 2.856 537 T HA 0.124 4.401 4.350 -0.122 0.000 0.306 537 T C 0.958 175.682 174.700 0.039 0.000 1.062 537 T CA -0.396 61.714 62.100 0.017 0.000 1.083 537 T CB 0.882 69.720 68.868 -0.050 0.000 0.984 537 T HN 0.736 nan 8.240 nan 0.000 0.542 538 E N 0.679 120.897 120.200 0.031 0.000 2.147 538 E HA -0.190 4.086 4.350 -0.122 0.000 0.199 538 E C 2.164 178.784 176.600 0.033 0.000 1.005 538 E CA 1.676 58.101 56.400 0.041 0.000 0.810 538 E CB -0.094 29.624 29.700 0.030 0.000 0.736 538 E HN 0.669 nan 8.360 nan 0.000 0.460 539 K N 0.120 120.518 120.400 -0.003 0.000 2.116 539 K HA -0.094 4.152 4.320 -0.122 0.000 0.203 539 K C 2.225 178.801 176.600 -0.039 0.000 1.052 539 K CA 0.896 57.177 56.287 -0.010 0.000 0.952 539 K CB 0.068 32.556 32.500 -0.021 0.000 0.729 539 K HN 0.122 nan 8.250 nan 0.000 0.446 540 Q N 0.190 119.898 119.800 -0.153 0.000 2.096 540 Q HA -0.148 4.118 4.340 -0.122 0.000 0.204 540 Q C 2.099 178.071 176.000 -0.046 0.000 0.982 540 Q CA 1.350 56.964 55.803 -0.315 0.000 0.850 540 Q CB -0.046 28.311 28.738 -0.636 0.000 0.901 540 Q HN 0.209 nan 8.270 nan 0.000 0.422 541 R N 0.658 121.195 120.500 0.061 0.000 2.083 541 R HA -0.154 4.113 4.340 -0.122 0.000 0.237 541 R C 1.846 178.258 176.300 0.186 0.000 1.137 541 R CA 1.458 57.694 56.100 0.228 0.000 0.951 541 R CB -0.277 30.209 30.300 0.310 0.000 0.851 541 R HN 0.369 nan 8.270 nan 0.000 0.434 542 D N -0.163 120.312 120.400 0.125 0.000 2.182 542 D HA -0.125 4.442 4.640 -0.122 0.000 0.201 542 D C 1.756 178.102 176.300 0.077 0.000 0.986 542 D CA 1.193 55.252 54.000 0.098 0.000 0.847 542 D CB 0.090 40.934 40.800 0.073 0.000 0.942 542 D HN 0.096 nan 8.370 nan 0.000 0.467 543 S N -0.306 115.448 115.700 0.090 0.000 2.395 543 S HA 0.030 4.426 4.470 -0.122 0.000 0.225 543 S C 2.088 176.714 174.600 0.044 0.000 1.027 543 S CA 0.164 58.430 58.200 0.110 0.000 0.965 543 S CB 0.156 63.515 63.200 0.265 0.000 0.812 543 S HN 0.182 nan 8.310 nan 0.000 0.482 544 L N 0.849 122.065 121.223 -0.012 0.000 2.313 544 L HA 0.042 4.309 4.340 -0.122 0.000 0.214 544 L C 2.415 179.121 176.870 -0.274 0.000 1.119 544 L CA 0.722 55.444 54.840 -0.198 0.000 0.809 544 L CB -0.309 41.493 42.059 -0.428 0.000 0.933 544 L HN 0.300 nan 8.230 nan 0.000 0.449 545 Q N -0.042 119.663 119.800 -0.158 0.000 2.364 545 Q HA -0.164 4.102 4.340 -0.122 0.000 0.207 545 Q C 1.801 177.768 176.000 -0.054 0.000 0.970 545 Q CA 1.036 56.780 55.803 -0.097 0.000 0.888 545 Q CB 0.178 28.949 28.738 0.054 0.000 0.951 545 Q HN 0.345 nan 8.270 nan 0.000 0.469 546 K N -0.557 119.818 120.400 -0.041 0.000 2.400 546 K HA 0.100 4.346 4.320 -0.122 0.000 0.194 546 K C 0.210 176.793 176.600 -0.029 0.000 1.033 546 K CA -0.043 56.232 56.287 -0.021 0.000 1.021 546 K CB 0.295 32.790 32.500 -0.009 0.000 0.808 546 K HN 0.156 nan 8.250 nan 0.000 0.505 547 M N 1.065 120.640 119.600 -0.043 0.000 2.252 547 M HA -0.061 4.345 4.480 -0.122 0.000 0.321 547 M C -0.098 176.211 176.300 0.015 0.000 1.070 547 M CA 0.633 55.936 55.300 0.005 0.000 1.143 547 M CB 0.703 33.344 32.600 0.068 0.000 1.498 547 M HN 0.040 nan 8.290 nan 0.000 0.445 548 S N 1.205 116.946 115.700 0.068 0.000 2.565 548 S HA 0.385 4.781 4.470 -0.122 0.000 0.269 548 S C -0.080 174.585 174.600 0.108 0.000 1.153 548 S CA -1.037 57.191 58.200 0.045 0.000 0.835 548 S CB 0.788 63.985 63.200 -0.004 0.000 1.122 548 S HN 0.702 nan 8.310 nan 0.000 0.462 549 F N 2.104 122.002 119.950 -0.087 0.000 2.186 549 F HA -0.048 4.409 4.527 -0.115 0.000 0.299 549 F C 2.455 178.191 175.800 -0.107 0.000 1.090 549 F CA 2.191 60.131 58.000 -0.099 0.000 1.307 549 F CB -0.452 38.327 39.000 -0.367 0.000 1.019 549 F HN 0.678 nan 8.300 nan 0.000 0.489 550 S N 0.459 116.157 115.700 -0.003 0.000 2.377 550 S HA -0.342 4.054 4.470 -0.122 0.000 0.224 550 S C 1.944 176.469 174.600 -0.126 0.000 1.042 550 S CA 1.712 59.874 58.200 -0.063 0.000 1.086 550 S CB -0.637 62.517 63.200 -0.077 0.000 0.995 550 S HN 0.308 nan 8.310 nan 0.000 0.428 551 R N 1.168 121.599 120.500 -0.114 0.000 2.133 551 R HA -0.149 4.117 4.340 -0.122 0.000 0.245 551 R C 2.203 178.377 176.300 -0.210 0.000 1.137 551 R CA 1.656 57.676 56.100 -0.133 0.000 0.947 551 R CB -1.133 29.101 30.300 -0.110 0.000 0.865 551 R HN 0.402 nan 8.270 nan 0.000 0.437 552 L N 0.077 121.117 121.223 -0.305 0.000 2.051 552 L HA -0.207 4.060 4.340 -0.122 0.000 0.214 552 L C 2.148 178.783 176.870 -0.392 0.000 1.076 552 L CA 1.884 56.455 54.840 -0.449 0.000 0.758 552 L CB -0.272 41.374 42.059 -0.690 0.000 0.890 552 L HN 0.357 nan 8.230 nan 0.000 0.433 553 I N -2.062 118.290 120.570 -0.363 0.000 2.252 553 I HA -0.343 3.753 4.170 -0.122 0.000 0.245 553 I C 2.512 178.536 176.117 -0.155 0.000 1.102 553 I CA 1.125 62.288 61.300 -0.229 0.000 1.385 553 I CB -0.471 37.457 38.000 -0.121 0.000 1.064 553 I HN 0.397 nan 8.210 nan 0.000 0.414 554 c N 1.047 119.570 118.600 -0.129 0.000 2.388 554 c HA -0.214 4.282 4.570 -0.122 0.000 0.277 554 c C 2.362 176.379 174.090 -0.122 0.000 1.210 554 c CA 1.085 57.359 56.329 -0.092 0.000 1.743 554 c CB -1.046 41.419 42.510 -0.074 0.000 2.047 554 c HN 0.521 nan 8.230 nan 0.000 0.458 555 D N 0.364 120.674 120.400 -0.151 0.000 2.351 555 D HA -0.059 4.508 4.640 -0.122 0.000 0.216 555 D C 1.203 177.394 176.300 -0.182 0.000 0.968 555 D CA 0.997 54.902 54.000 -0.159 0.000 0.899 555 D CB -0.483 40.210 40.800 -0.178 0.000 0.907 555 D HN 0.612 nan 8.370 nan 0.000 0.514 556 N N -0.458 118.120 118.700 -0.203 0.000 2.184 556 N HA 0.031 4.697 4.740 -0.122 0.000 0.234 556 N C -0.063 175.306 175.510 -0.235 0.000 1.282 556 N CA 0.188 53.109 53.050 -0.216 0.000 0.877 556 N CB 1.751 40.107 38.487 -0.218 0.000 1.184 556 N HN 0.193 nan 8.380 nan 0.000 0.510 557 T N -3.395 111.009 114.554 -0.251 0.000 2.731 557 T HA 0.317 4.593 4.350 -0.122 0.000 0.300 557 T C -0.203 174.315 174.700 -0.304 0.000 1.283 557 T CA -0.493 61.444 62.100 -0.272 0.000 1.005 557 T CB 1.372 70.159 68.868 -0.136 0.000 1.420 557 T HN -0.001 nan 8.240 nan 0.000 0.503 558 H N -0.232 118.818 119.070 -0.035 0.000 2.537 558 H HA 0.411 4.895 4.556 -0.119 0.000 0.295 558 H C 0.322 175.624 175.328 -0.042 0.000 1.054 558 H CA -0.499 55.521 56.048 -0.046 0.000 1.156 558 H CB -0.050 29.670 29.762 -0.071 0.000 1.468 558 H HN 0.314 nan 8.280 nan 0.000 0.551 559 I N 1.724 122.316 120.570 0.036 0.000 2.588 559 I HA -0.033 4.063 4.170 -0.122 0.000 0.283 559 I C 1.369 177.526 176.117 0.066 0.000 1.119 559 I CA 0.499 61.824 61.300 0.041 0.000 1.419 559 I CB 1.168 39.197 38.000 0.048 0.000 1.394 559 I HN 0.310 nan 8.210 nan 0.000 0.562 560 T N 1.990 116.601 114.554 0.094 0.000 2.985 560 T HA 0.223 4.500 4.350 -0.122 0.000 0.254 560 T C 0.571 175.357 174.700 0.142 0.000 1.021 560 T CA -0.196 61.961 62.100 0.096 0.000 0.957 560 T CB 0.287 69.201 68.868 0.077 0.000 1.047 560 T HN 0.479 nan 8.240 nan 0.000 0.511 561 K N 1.859 122.399 120.400 0.233 0.000 2.376 561 K HA 0.701 4.947 4.320 -0.122 0.000 0.257 561 K C -1.056 175.843 176.600 0.499 0.000 0.939 561 K CA -0.882 55.613 56.287 0.347 0.000 0.809 561 K CB 2.831 35.596 32.500 0.442 0.000 1.121 561 K HN 0.213 nan 8.250 nan 0.000 0.425 562 V N -0.680 119.447 119.914 0.354 0.000 3.188 562 V HA 0.609 4.655 4.120 -0.122 0.000 0.305 562 V C -2.937 173.005 176.094 -0.254 0.000 1.232 562 V CA -2.719 59.688 62.300 0.177 0.000 1.043 562 V CB 1.759 33.629 31.823 0.078 0.000 1.068 562 V HN 0.521 nan 8.190 nan 0.000 0.439 563 P HA 0.347 nan 4.420 nan 0.000 0.274 563 P C 0.253 177.346 177.300 -0.345 0.000 1.237 563 P CA -0.238 62.510 63.100 -0.587 0.000 0.793 563 P CB 1.048 32.385 31.700 -0.606 0.000 0.977 564 L N 0.798 121.788 121.223 -0.388 0.000 2.102 564 L HA 0.030 4.297 4.340 -0.122 0.000 0.202 564 L C 1.170 177.790 176.870 -0.416 0.000 1.076 564 L CA 1.696 56.278 54.840 -0.429 0.000 0.761 564 L CB -1.508 40.185 42.059 -0.610 0.000 0.921 564 L HN 0.412 nan 8.230 nan 0.000 0.444 565 H N -1.294 117.701 119.070 -0.126 0.000 2.489 565 H HA 0.505 4.986 4.556 -0.124 0.000 0.322 565 H C 0.412 175.650 175.328 -0.149 0.000 1.091 565 H CA 0.225 56.217 56.048 -0.093 0.000 1.291 565 H CB 1.452 31.179 29.762 -0.059 0.000 1.436 565 H HN 0.064 nan 8.280 nan 0.000 0.480 566 A N 2.557 125.309 122.820 -0.115 0.000 2.390 566 A HA 0.119 4.365 4.320 -0.122 0.000 0.225 566 A C 0.879 178.284 177.584 -0.299 0.000 1.232 566 A CA -0.200 51.673 52.037 -0.273 0.000 0.964 566 A CB 0.086 18.880 19.000 -0.344 0.000 1.064 566 A HN 0.413 nan 8.150 nan 0.000 0.525 567 F N 1.407 121.365 119.950 0.013 0.000 2.569 567 F HA 0.103 4.554 4.527 -0.127 0.000 0.295 567 F C 1.475 177.283 175.800 0.015 0.000 1.115 567 F CA 0.414 58.446 58.000 0.054 0.000 1.450 567 F CB -0.130 38.944 39.000 0.124 0.000 1.107 567 F HN 0.387 nan 8.300 nan 0.000 0.563 568 Q N 0.882 120.757 119.800 0.125 0.000 2.312 568 Q HA 0.593 4.859 4.340 -0.122 0.000 0.236 568 Q C -0.091 175.926 176.000 0.028 0.000 0.965 568 Q CA -0.724 55.104 55.803 0.042 0.000 0.894 568 Q CB 1.026 29.773 28.738 0.014 0.000 1.225 568 Q HN 0.110 nan 8.270 nan 0.000 0.478 569 A N 2.481 125.312 122.820 0.017 0.000 2.520 569 A HA 0.179 4.425 4.320 -0.122 0.000 0.245 569 A C -0.720 176.880 177.584 0.027 0.000 1.072 569 A CA -0.130 51.929 52.037 0.036 0.000 0.761 569 A CB -0.516 18.504 19.000 0.033 0.000 1.004 569 A HN 0.837 nan 8.150 nan 0.000 0.499 570 N N 2.072 120.801 118.700 0.050 0.000 2.371 570 N HA 0.234 4.900 4.740 -0.122 0.000 0.291 570 N C -1.401 174.219 175.510 0.182 0.000 1.053 570 N CA -0.695 52.377 53.050 0.036 0.000 0.870 570 N CB 1.510 39.920 38.487 -0.128 0.000 1.503 570 N HN 0.691 nan 8.380 nan 0.000 0.485 571 N N 1.738 120.533 118.700 0.159 0.000 2.434 571 N HA 0.075 4.741 4.740 -0.122 0.000 0.272 571 N C -1.242 174.433 175.510 0.274 0.000 1.040 571 N CA -0.071 53.099 53.050 0.201 0.000 0.956 571 N CB 1.313 39.884 38.487 0.139 0.000 1.108 571 N HN 0.497 nan 8.380 nan 0.000 0.481 572 Y N 4.093 124.415 120.300 0.037 0.000 2.336 572 Y HA 0.283 4.758 4.550 -0.124 0.000 0.335 572 Y C -1.391 174.451 175.900 -0.097 0.000 1.046 572 Y CA -1.231 56.714 58.100 -0.258 0.000 1.198 572 Y CB 1.005 38.934 38.460 -0.884 0.000 1.182 572 Y HN 0.498 nan 8.280 nan 0.000 0.502 573 P HA 0.082 nan 4.420 nan 0.000 0.282 573 P C 0.645 177.771 177.300 -0.290 0.000 1.327 573 P CA 0.355 62.744 63.100 -1.186 0.000 0.949 573 P CB 0.273 31.288 31.700 -1.142 0.000 1.445 574 H N 1.501 120.465 119.070 -0.177 0.000 2.353 574 H HA -0.083 4.401 4.556 -0.121 0.000 0.300 574 H C 0.952 176.266 175.328 -0.023 0.000 1.090 574 H CA 1.827 57.830 56.048 -0.077 0.000 1.327 574 H CB -0.397 29.339 29.762 -0.044 0.000 1.383 574 H HN -0.078 nan 8.280 nan 0.000 0.508 575 D N -0.602 119.715 120.400 -0.139 0.000 2.349 575 D HA -0.019 4.548 4.640 -0.122 0.000 0.224 575 D C -0.435 175.738 176.300 -0.212 0.000 1.029 575 D CA 0.198 54.038 54.000 -0.267 0.000 0.879 575 D CB -0.145 40.522 40.800 -0.223 0.000 0.906 575 D HN 0.210 nan 8.370 nan 0.000 0.528 576 F N 1.292 121.139 119.950 -0.173 0.000 2.391 576 F HA 0.179 4.634 4.527 -0.120 0.000 0.359 576 F C 0.768 176.525 175.800 -0.073 0.000 1.122 576 F CA -1.100 56.844 58.000 -0.093 0.000 1.120 576 F CB 1.045 40.039 39.000 -0.009 0.000 1.142 576 F HN -0.308 nan 8.300 nan 0.000 0.483 577 V N -0.181 119.750 119.914 0.029 0.000 3.234 577 V HA 0.540 4.587 4.120 -0.122 0.000 0.317 577 V C -0.341 175.794 176.094 0.068 0.000 1.081 577 V CA -0.949 61.364 62.300 0.022 0.000 1.037 577 V CB 1.616 33.415 31.823 -0.040 0.000 1.148 577 V HN 0.599 nan 8.190 nan 0.000 0.453 578 D N -0.090 120.340 120.400 0.050 0.000 2.339 578 D HA 0.239 4.806 4.640 -0.122 0.000 0.245 578 D C 0.933 177.252 176.300 0.033 0.000 1.115 578 D CA 0.128 54.164 54.000 0.059 0.000 0.917 578 D CB 1.481 42.308 40.800 0.046 0.000 1.192 578 D HN 0.688 nan 8.370 nan 0.000 0.428 579 c N 1.123 119.745 118.600 0.037 0.000 2.403 579 c HA -0.147 4.349 4.570 -0.122 0.000 0.277 579 c C 2.717 176.803 174.090 -0.007 0.000 1.248 579 c CA 1.042 57.377 56.329 0.011 0.000 1.762 579 c CB -1.036 41.480 42.510 0.010 0.000 2.014 579 c HN 0.714 nan 8.230 nan 0.000 0.486 580 S N 0.521 116.221 115.700 -0.001 0.000 2.420 580 S HA -0.155 4.242 4.470 -0.122 0.000 0.237 580 S C 1.786 176.378 174.600 -0.014 0.000 1.023 580 S CA 1.290 59.486 58.200 -0.008 0.000 0.991 580 S CB -0.290 62.909 63.200 -0.002 0.000 0.792 580 S HN 0.772 nan 8.310 nan 0.000 0.488 581 A N 0.634 123.445 122.820 -0.015 0.000 2.259 581 A HA 0.340 4.586 4.320 -0.122 0.000 0.208 581 A C 0.479 178.041 177.584 -0.037 0.000 1.201 581 A CA -0.020 52.003 52.037 -0.024 0.000 0.824 581 A CB 0.027 19.012 19.000 -0.024 0.000 0.838 581 A HN 0.236 nan 8.150 nan 0.000 0.485 582 V N 1.295 121.185 119.914 -0.039 0.000 2.347 582 V HA 0.171 4.217 4.120 -0.122 0.000 0.280 582 V C -0.746 175.321 176.094 -0.044 0.000 1.021 582 V CA -1.104 61.166 62.300 -0.051 0.000 0.847 582 V CB 0.992 32.779 31.823 -0.060 0.000 0.990 582 V HN 0.326 nan 8.190 nan 0.000 0.444 583 D N 4.155 124.532 120.400 -0.040 0.000 2.658 583 D HA 0.015 4.581 4.640 -0.122 0.000 0.230 583 D C 0.318 176.593 176.300 -0.041 0.000 1.118 583 D CA 1.021 55.001 54.000 -0.032 0.000 0.848 583 D CB 0.447 41.233 40.800 -0.023 0.000 1.160 583 D HN 0.463 nan 8.370 nan 0.000 0.497 584 K N 1.654 122.030 120.400 -0.040 0.000 2.098 584 K HA 0.339 4.586 4.320 -0.122 0.000 0.261 584 K C -0.317 176.252 176.600 -0.052 0.000 0.987 584 K CA -1.142 55.112 56.287 -0.054 0.000 0.916 584 K CB 1.322 33.791 32.500 -0.051 0.000 1.039 584 K HN 0.279 nan 8.250 nan 0.000 0.455 585 L N 2.274 123.451 121.223 -0.078 0.000 2.361 585 L HA 0.072 4.338 4.340 -0.122 0.000 0.278 585 L C -0.442 176.390 176.870 -0.063 0.000 1.113 585 L CA 0.226 55.018 54.840 -0.080 0.000 0.849 585 L CB 0.270 42.246 42.059 -0.138 0.000 1.155 585 L HN 0.458 nan 8.230 nan 0.000 0.452 586 D N 4.497 124.892 120.400 -0.007 0.000 2.441 586 D HA 0.122 4.689 4.640 -0.122 0.000 0.221 586 D C 0.805 177.156 176.300 0.085 0.000 1.156 586 D CA 0.076 54.092 54.000 0.028 0.000 0.896 586 D CB 0.310 41.141 40.800 0.052 0.000 1.028 586 D HN 0.689 nan 8.370 nan 0.000 0.509 587 L N 2.597 123.826 121.223 0.011 0.000 2.675 587 L HA -0.054 4.213 4.340 -0.122 0.000 0.238 587 L C 2.163 179.177 176.870 0.239 0.000 1.155 587 L CA 0.305 55.158 54.840 0.021 0.000 0.881 587 L CB -0.310 41.653 42.059 -0.160 0.000 1.008 587 L HN 0.407 nan 8.230 nan 0.000 0.443 588 S N -0.189 115.627 115.700 0.194 0.000 2.402 588 S HA -0.023 4.373 4.470 -0.122 0.000 0.229 588 S C -0.393 174.321 174.600 0.190 0.000 1.021 588 S CA 0.337 58.630 58.200 0.154 0.000 0.974 588 S CB -1.201 62.044 63.200 0.076 0.000 0.800 588 S HN 0.228 nan 8.310 nan 0.000 0.484 589 P HA -0.046 nan 4.420 nan 0.000 0.226 589 P C 0.497 177.820 177.300 0.039 0.000 1.146 589 P CA 0.799 63.947 63.100 0.081 0.000 0.773 589 P CB -0.276 31.401 31.700 -0.039 0.000 0.772 590 W N -0.280 121.068 121.300 0.080 0.000 3.438 590 W HA 0.401 4.994 4.660 -0.111 0.000 0.322 590 W C 0.350 176.879 176.519 0.016 0.000 1.261 590 W CA -0.659 56.771 57.345 0.141 0.000 1.788 590 W CB -0.139 29.439 29.460 0.197 0.000 1.065 590 W HN -0.100 nan 8.180 nan 0.000 0.715 591 A N 0.786 123.676 122.820 0.117 0.000 2.401 591 A HA 0.314 4.561 4.320 -0.122 0.000 0.259 591 A C 0.254 177.814 177.584 -0.040 0.000 1.103 591 A CA 0.202 52.220 52.037 -0.032 0.000 0.789 591 A CB 0.695 19.685 19.000 -0.016 0.000 1.035 591 A HN -0.012 nan 8.150 nan 0.000 0.491 592 S N 1.894 117.512 115.700 -0.137 0.000 2.406 592 S HA 0.301 4.697 4.470 -0.122 0.000 0.224 592 S C -0.151 174.426 174.600 -0.039 0.000 1.426 592 S CA -0.619 57.557 58.200 -0.041 0.000 1.179 592 S CB -0.307 62.886 63.200 -0.012 0.000 1.042 592 S HN 0.662 nan 8.310 nan 0.000 0.479 593 R N 2.627 123.120 120.500 -0.012 0.000 2.343 593 R HA 0.126 4.393 4.340 -0.122 0.000 0.326 593 R C 0.749 177.055 176.300 0.010 0.000 1.055 593 R CA -0.140 55.955 56.100 -0.009 0.000 0.961 593 R CB 0.402 30.698 30.300 -0.005 0.000 0.978 593 R HN 0.522 nan 8.270 nan 0.000 0.443 594 E N 1.925 122.130 120.200 0.008 0.000 2.007 594 E HA -0.170 4.106 4.350 -0.122 0.000 0.194 594 E C 0.167 176.780 176.600 0.021 0.000 0.999 594 E CA 1.308 57.722 56.400 0.023 0.000 0.811 594 E CB -0.015 29.697 29.700 0.020 0.000 0.762 594 E HN 0.471 nan 8.360 nan 0.000 0.450 595 N N 0.000 118.708 118.700 0.013 0.000 1.763 595 N HA 0.000 4.667 4.740 -0.122 0.000 0.220 595 N CA 0.000 53.057 53.050 0.012 0.000 0.885 595 N CB 0.000 38.492 38.487 0.008 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667