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 3eri_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGCGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEEG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVCPTP PYQSLAREQI NAVTSFLDAS LVYGSEPXLA DATA SEQUENCE SRLRNLSSPL GLMAVNQEAW DHGLAYLPFN NKKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPHWNGE KLYQEARKIL DATA SEQUENCE GAFIQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKVSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS TVDKLDLSPW ASREN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.748 174.600 0.247 0.000 1.055 1 S CA 0.000 58.288 58.200 0.147 0.000 1.107 1 S CB 0.000 63.286 63.200 0.144 0.000 0.593 2 W N 0.220 121.557 121.300 0.061 0.000 4.487 2 W HA 0.383 4.990 4.660 -0.088 0.000 0.172 2 W C 0.851 177.409 176.519 0.064 0.000 3.458 2 W CA 0.736 58.118 57.345 0.062 0.000 1.177 2 W CB -0.103 29.399 29.460 0.070 0.000 2.106 2 W HN 0.935 nan 8.180 nan 0.000 0.360 3 E N -0.271 119.935 120.200 0.009 0.000 2.860 3 E HA -0.298 3.999 4.350 -0.088 0.000 0.323 3 E C -0.897 175.298 176.600 -0.675 0.000 1.387 3 E CA 2.088 58.364 56.400 -0.207 0.000 1.378 3 E CB -1.626 28.066 29.700 -0.012 0.000 1.829 3 E HN 0.165 nan 8.360 nan 0.000 0.553 4 V N -2.802 116.864 119.914 -0.413 0.000 3.167 4 V HA 0.783 4.850 4.120 -0.088 0.000 0.310 4 V C 0.550 176.594 176.094 -0.084 0.000 1.207 4 V CA -0.020 62.017 62.300 -0.437 0.000 1.059 4 V CB 1.633 33.329 31.823 -0.212 0.000 1.079 4 V HN 0.914 nan 8.190 nan 0.000 0.446 5 G N -1.907 106.879 108.800 -0.022 0.000 3.873 5 G HA2 0.163 4.070 3.960 -0.088 0.000 0.232 5 G HA3 0.163 4.070 3.960 -0.088 0.000 0.232 5 G C 0.255 175.185 174.900 0.050 0.000 1.097 5 G CA 0.924 46.084 45.100 0.101 0.000 0.889 5 G HN 0.972 nan 8.290 nan 0.000 0.532 6 C N 0.970 120.272 119.300 0.005 0.000 4.015 6 C HA 0.552 4.960 4.460 -0.088 0.000 0.323 6 C C 1.553 176.529 174.990 -0.023 0.000 1.724 6 C CA 0.566 59.585 59.018 0.002 0.000 1.828 6 C CB -0.665 27.086 27.740 0.018 0.000 3.083 6 C HN 0.481 nan 8.230 nan 0.000 0.640 7 G N 1.019 109.792 108.800 -0.045 0.000 2.349 7 G HA2 0.385 4.292 3.960 -0.088 0.000 0.232 7 G HA3 0.385 4.292 3.960 -0.088 0.000 0.232 7 G C 0.770 175.644 174.900 -0.043 0.000 1.240 7 G CA 0.780 45.846 45.100 -0.056 0.000 0.870 7 G HN 1.133 nan 8.290 nan 0.000 0.528 8 A N 2.707 125.498 122.820 -0.047 0.000 2.295 8 A HA 0.416 4.684 4.320 -0.088 0.000 0.193 8 A C 0.284 177.842 177.584 -0.044 0.000 1.512 8 A CA 0.750 52.761 52.037 -0.043 0.000 1.103 8 A CB -0.636 18.334 19.000 -0.050 0.000 1.331 8 A HN 0.561 nan 8.150 nan 0.000 0.501 9 P HA -0.086 nan 4.420 nan 0.000 0.212 9 P C 0.758 178.041 177.300 -0.028 0.000 0.907 9 P CA 1.602 64.676 63.100 -0.044 0.000 0.993 9 P CB -0.327 31.344 31.700 -0.047 0.000 0.646 10 V N -0.319 119.587 119.914 -0.014 0.000 2.607 10 V HA 0.387 4.454 4.120 -0.088 0.000 0.289 10 V C -2.339 173.754 176.094 -0.003 0.000 1.053 10 V CA -1.595 60.703 62.300 -0.003 0.000 0.996 10 V CB 0.338 32.168 31.823 0.012 0.000 0.995 10 V HN 0.057 nan 8.190 nan 0.000 0.476 11 P HA 0.523 nan 4.420 nan 0.000 0.277 11 P C 0.214 177.517 177.300 0.006 0.000 1.240 11 P CA -0.178 62.922 63.100 -0.001 0.000 0.798 11 P CB 0.693 32.392 31.700 -0.003 0.000 0.979 12 L N -1.309 119.918 121.223 0.006 0.000 4.351 12 L HA -0.160 4.127 4.340 -0.088 0.000 0.410 12 L C 0.173 177.052 176.870 0.015 0.000 1.150 12 L CA -0.099 54.747 54.840 0.010 0.000 0.961 12 L CB -2.181 39.882 42.059 0.007 0.000 2.130 12 L HN 0.156 nan 8.230 nan 0.000 0.787 13 V N -1.649 118.276 119.914 0.019 0.000 2.530 13 V HA 0.455 4.523 4.120 -0.088 0.000 0.282 13 V C 0.513 176.623 176.094 0.026 0.000 1.048 13 V CA -0.262 62.053 62.300 0.025 0.000 0.997 13 V CB 1.621 33.465 31.823 0.034 0.000 0.987 13 V HN 0.294 nan 8.190 nan 0.000 0.477 14 K N 2.888 123.304 120.400 0.026 0.000 2.352 14 K HA 0.762 5.029 4.320 -0.088 0.000 0.240 14 K C -1.544 175.075 176.600 0.032 0.000 1.017 14 K CA -0.522 55.781 56.287 0.027 0.000 0.851 14 K CB 2.249 34.762 32.500 0.022 0.000 1.261 14 K HN 0.819 nan 8.250 nan 0.000 0.451 15 c N 0.500 119.120 118.600 0.033 0.000 2.994 15 c HA 0.243 4.760 4.570 -0.088 0.000 0.304 15 c C 0.843 174.951 174.090 0.031 0.000 1.273 15 c CA -0.622 55.729 56.329 0.036 0.000 1.537 15 c CB 1.759 44.297 42.510 0.047 0.000 2.001 15 c HN 1.063 nan 8.230 nan 0.000 0.471 16 D N 0.043 120.462 120.400 0.032 0.000 2.201 16 D HA -0.033 4.554 4.640 -0.088 0.000 0.209 16 D C 0.969 177.281 176.300 0.021 0.000 0.961 16 D CA 1.200 55.214 54.000 0.024 0.000 0.861 16 D CB 0.054 40.867 40.800 0.022 0.000 0.997 16 D HN 0.786 nan 8.370 nan 0.000 0.486 17 E N -1.326 118.892 120.200 0.030 0.000 3.370 17 E HA -0.266 4.031 4.350 -0.088 0.000 0.291 17 E C 0.007 176.608 176.600 0.002 0.000 0.916 17 E CA 0.953 57.366 56.400 0.021 0.000 0.981 17 E CB -1.540 28.170 29.700 0.017 0.000 1.498 17 E HN 0.436 nan 8.360 nan 0.000 0.452 18 N N -1.205 117.492 118.700 -0.004 0.000 2.082 18 N HA 0.052 4.739 4.740 -0.088 0.000 0.228 18 N C -0.664 174.817 175.510 -0.048 0.000 1.341 18 N CA 0.078 53.113 53.050 -0.026 0.000 0.873 18 N CB 1.175 39.648 38.487 -0.024 0.000 1.137 18 N HN -0.028 nan 8.380 nan 0.000 0.505 19 S N 2.193 117.875 115.700 -0.029 0.000 2.510 19 S HA 0.140 4.558 4.470 -0.088 0.000 0.279 19 S C -1.587 172.947 174.600 -0.110 0.000 1.284 19 S CA -1.060 57.097 58.200 -0.071 0.000 1.059 19 S CB 0.610 63.806 63.200 -0.007 0.000 0.901 19 S HN 0.153 nan 8.310 nan 0.000 0.491 20 P HA 0.148 nan 4.420 nan 0.000 0.257 20 P C -0.999 175.957 177.300 -0.574 0.000 1.281 20 P CA 0.123 62.970 63.100 -0.423 0.000 0.826 20 P CB -0.022 31.292 31.700 -0.644 0.000 1.237 21 Y N -0.074 120.100 120.300 -0.209 0.000 2.429 21 Y HA 0.438 4.932 4.550 -0.093 0.000 0.342 21 Y C 1.227 176.746 175.900 -0.634 0.000 1.004 21 Y CA -1.506 56.333 58.100 -0.436 0.000 1.075 21 Y CB 1.151 39.453 38.460 -0.263 0.000 1.214 21 Y HN -0.309 nan 8.280 nan 0.000 0.455 22 R N 0.784 120.849 120.500 -0.725 0.000 2.734 22 R HA 0.208 4.495 4.340 -0.088 0.000 0.266 22 R C 0.353 176.526 176.300 -0.212 0.000 1.044 22 R CA 0.104 55.835 56.100 -0.615 0.000 1.128 22 R CB 0.345 30.373 30.300 -0.453 0.000 1.010 22 R HN 0.836 nan 8.270 nan 0.000 0.461 23 T N -1.059 113.441 114.554 -0.089 0.000 2.788 23 T HA 0.157 4.455 4.350 -0.088 0.000 0.280 23 T C 1.482 176.194 174.700 0.020 0.000 0.984 23 T CA -0.915 61.182 62.100 -0.004 0.000 0.972 23 T CB 0.680 69.574 68.868 0.043 0.000 1.039 23 T HN 0.286 nan 8.240 nan 0.000 0.530 24 I N 1.391 121.989 120.570 0.047 0.000 2.406 24 I HA -0.069 4.048 4.170 -0.088 0.000 0.249 24 I C 2.847 179.025 176.117 0.102 0.000 1.122 24 I CA 1.739 63.084 61.300 0.074 0.000 1.431 24 I CB -1.441 36.605 38.000 0.076 0.000 1.087 24 I HN 0.981 nan 8.210 nan 0.000 0.424 25 T N -2.155 112.456 114.554 0.096 0.000 3.055 25 T HA 0.156 4.453 4.350 -0.088 0.000 0.265 25 T C 1.597 176.387 174.700 0.150 0.000 1.111 25 T CA 0.912 63.076 62.100 0.108 0.000 1.118 25 T CB 0.187 69.104 68.868 0.082 0.000 0.909 25 T HN 0.459 nan 8.240 nan 0.000 0.501 26 G N 0.930 109.842 108.800 0.187 0.000 2.195 26 G HA2 -0.180 3.727 3.960 -0.088 0.000 0.224 26 G HA3 -0.180 3.727 3.960 -0.088 0.000 0.224 26 G C -0.246 174.840 174.900 0.311 0.000 0.990 26 G CA -0.050 45.247 45.100 0.329 0.000 0.639 26 G HN 0.578 nan 8.290 nan 0.000 0.514 27 D N -0.309 120.201 120.400 0.183 0.000 2.382 27 D HA 0.358 4.945 4.640 -0.088 0.000 0.240 27 D C 1.488 177.871 176.300 0.138 0.000 1.146 27 D CA 1.090 55.179 54.000 0.148 0.000 0.897 27 D CB 0.934 41.791 40.800 0.095 0.000 1.197 27 D HN 0.779 nan 8.370 nan 0.000 0.432 28 c N 1.314 119.992 118.600 0.130 0.000 4.417 28 c HA -0.156 4.361 4.570 -0.088 0.000 0.284 28 c C 1.927 176.090 174.090 0.121 0.000 1.379 28 c CA -0.084 56.313 56.329 0.114 0.000 1.918 28 c CB -2.699 39.867 42.510 0.094 0.000 1.280 28 c HN 0.763 nan 8.230 nan 0.000 0.783 29 N N 1.821 120.597 118.700 0.127 0.000 2.092 29 N HA -0.097 4.591 4.740 -0.088 0.000 0.189 29 N C 0.515 176.052 175.510 0.046 0.000 1.040 29 N CA 1.210 54.273 53.050 0.021 0.000 0.845 29 N CB -0.091 38.255 38.487 -0.235 0.000 1.017 29 N HN 0.795 nan 8.380 nan 0.000 0.426 30 N N 1.139 119.938 118.700 0.165 0.000 2.408 30 N HA 0.054 4.742 4.740 -0.088 0.000 0.257 30 N C 0.710 176.306 175.510 0.143 0.000 1.064 30 N CA -0.056 53.115 53.050 0.201 0.000 0.952 30 N CB 0.780 39.416 38.487 0.248 0.000 1.093 30 N HN 0.182 nan 8.380 nan 0.000 0.490 31 R N 2.435 123.007 120.500 0.120 0.000 2.092 31 R HA -0.106 4.181 4.340 -0.088 0.000 0.231 31 R C 2.045 178.398 176.300 0.088 0.000 1.119 31 R CA 1.273 57.425 56.100 0.087 0.000 0.970 31 R CB 0.039 30.380 30.300 0.068 0.000 0.864 31 R HN 0.586 nan 8.270 nan 0.000 0.440 32 R N 0.258 120.818 120.500 0.100 0.000 2.075 32 R HA 0.003 4.290 4.340 -0.088 0.000 0.232 32 R C -0.215 176.148 176.300 0.106 0.000 1.126 32 R CA 1.415 57.571 56.100 0.093 0.000 0.963 32 R CB 0.293 30.648 30.300 0.091 0.000 0.858 32 R HN -0.027 nan 8.270 nan 0.000 0.435 33 S N 1.095 116.870 115.700 0.126 0.000 2.542 33 S HA 0.277 4.695 4.470 -0.088 0.000 0.245 33 S C -2.315 172.357 174.600 0.119 0.000 1.325 33 S CA -1.251 57.026 58.200 0.128 0.000 1.176 33 S CB 2.026 65.326 63.200 0.166 0.000 1.045 33 S HN 0.131 nan 8.310 nan 0.000 0.481 34 P HA -0.078 nan 4.420 nan 0.000 0.219 34 P C 1.113 178.474 177.300 0.102 0.000 1.146 34 P CA 0.768 63.926 63.100 0.098 0.000 0.808 34 P CB 0.177 31.922 31.700 0.074 0.000 0.779 35 A N -1.636 121.223 122.820 0.064 0.000 2.218 35 A HA 0.077 4.344 4.320 -0.088 0.000 0.209 35 A C 0.834 178.443 177.584 0.041 0.000 1.168 35 A CA -0.073 51.986 52.037 0.038 0.000 0.804 35 A CB -0.949 18.033 19.000 -0.029 0.000 0.834 35 A HN 0.084 nan 8.150 nan 0.000 0.482 36 L N 0.818 122.089 121.223 0.081 0.000 2.597 36 L HA 0.388 4.675 4.340 -0.088 0.000 0.271 36 L C 1.385 178.349 176.870 0.158 0.000 1.157 36 L CA 1.648 56.546 54.840 0.096 0.000 0.928 36 L CB -0.079 42.083 42.059 0.171 0.000 1.216 36 L HN 0.621 nan 8.230 nan 0.000 0.481 37 G N 2.689 111.475 108.800 -0.022 0.000 2.213 37 G HA2 -0.195 3.712 3.960 -0.088 0.000 0.236 37 G HA3 -0.195 3.712 3.960 -0.088 0.000 0.236 37 G C 0.488 175.308 174.900 -0.132 0.000 0.991 37 G CA 0.052 44.970 45.100 -0.304 0.000 0.629 37 G HN 1.069 nan 8.290 nan 0.000 0.517 38 A N 0.498 123.350 122.820 0.053 0.000 2.425 38 A HA 0.822 5.089 4.320 -0.088 0.000 0.242 38 A C 1.087 178.687 177.584 0.026 0.000 1.077 38 A CA 1.123 53.213 52.037 0.088 0.000 0.781 38 A CB 0.350 19.402 19.000 0.086 0.000 1.020 38 A HN 2.106 nan 8.150 nan 0.000 0.494 39 A N 1.442 124.294 122.820 0.054 0.000 2.346 39 A HA 0.468 4.735 4.320 -0.088 0.000 0.252 39 A C 0.814 178.409 177.584 0.019 0.000 1.089 39 A CA 0.133 52.196 52.037 0.042 0.000 0.797 39 A CB -0.205 18.841 19.000 0.077 0.000 1.047 39 A HN 1.286 nan 8.150 nan 0.000 0.494 40 N N -0.589 118.114 118.700 0.005 0.000 2.780 40 N HA -0.117 4.571 4.740 -0.088 0.000 0.248 40 N C -0.447 175.041 175.510 -0.037 0.000 1.102 40 N CA 1.064 54.101 53.050 -0.021 0.000 0.697 40 N CB -0.705 37.772 38.487 -0.017 0.000 1.028 40 N HN 0.653 nan 8.380 nan 0.000 0.554 41 R N -0.133 120.344 120.500 -0.039 0.000 2.930 41 R HA 0.753 5.040 4.340 -0.088 0.000 0.257 41 R C 0.197 176.471 176.300 -0.043 0.000 1.107 41 R CA -0.417 55.650 56.100 -0.055 0.000 0.999 41 R CB 0.640 30.896 30.300 -0.073 0.000 1.209 41 R HN 0.131 nan 8.270 nan 0.000 0.486 42 A N 1.173 123.969 122.820 -0.041 0.000 2.425 42 A HA 0.320 4.588 4.320 -0.088 0.000 0.242 42 A C 0.177 177.761 177.584 0.000 0.000 1.077 42 A CA -0.231 51.803 52.037 -0.006 0.000 0.781 42 A CB 0.031 19.041 19.000 0.017 0.000 1.020 42 A HN 0.517 nan 8.150 nan 0.000 0.494 43 L N 1.012 122.250 121.223 0.025 0.000 2.436 43 L HA 0.413 4.700 4.340 -0.088 0.000 0.265 43 L C 1.016 177.906 176.870 0.033 0.000 1.168 43 L CA -0.134 54.717 54.840 0.018 0.000 0.815 43 L CB 0.843 42.933 42.059 0.051 0.000 1.109 43 L HN 0.818 nan 8.230 nan 0.000 0.462 44 A N 3.465 126.291 122.820 0.009 0.000 2.371 44 A HA 0.472 4.740 4.320 -0.088 0.000 0.257 44 A C -0.241 177.382 177.584 0.064 0.000 1.089 44 A CA -0.504 51.582 52.037 0.082 0.000 0.794 44 A CB 0.305 19.394 19.000 0.148 0.000 1.029 44 A HN 0.593 nan 8.150 nan 0.000 0.488 45 R N 1.859 122.474 120.500 0.192 0.000 2.215 45 R HA 0.117 4.405 4.340 -0.088 0.000 0.337 45 R C -0.387 176.147 176.300 0.389 0.000 1.010 45 R CA -0.319 55.913 56.100 0.220 0.000 0.871 45 R CB 0.598 31.021 30.300 0.205 0.000 1.134 45 R HN 0.943 nan 8.270 nan 0.000 0.477 46 W N 2.257 123.665 121.300 0.179 0.000 2.770 46 W HA 0.184 4.791 4.660 -0.089 0.000 0.256 46 W C 0.376 176.957 176.519 0.103 0.000 1.291 46 W CA 0.182 57.628 57.345 0.168 0.000 1.396 46 W CB 0.045 29.579 29.460 0.124 0.000 1.114 46 W HN 0.257 nan 8.180 nan 0.000 0.637 47 L N -0.376 121.014 121.223 0.278 0.000 2.424 47 L HA 0.345 4.633 4.340 -0.088 0.000 0.258 47 L C -2.250 174.662 176.870 0.070 0.000 0.995 47 L CA -2.079 52.793 54.840 0.053 0.000 0.821 47 L CB 2.189 44.067 42.059 -0.301 0.000 1.383 47 L HN -0.519 nan 8.230 nan 0.000 0.410 48 P HA 0.107 nan 4.420 nan 0.000 0.266 48 P C -0.653 176.662 177.300 0.026 0.000 1.195 48 P CA -0.130 63.000 63.100 0.049 0.000 0.768 48 P CB 0.643 32.364 31.700 0.035 0.000 0.838 49 A N 2.645 125.489 122.820 0.039 0.000 2.406 49 A HA 0.181 4.449 4.320 -0.088 0.000 0.243 49 A C 0.038 177.570 177.584 -0.085 0.000 1.082 49 A CA 0.020 52.025 52.037 -0.053 0.000 0.786 49 A CB -0.030 18.930 19.000 -0.066 0.000 1.029 49 A HN 0.580 nan 8.150 nan 0.000 0.495 50 E N 0.169 120.255 120.200 -0.191 0.000 2.267 50 E HA 0.420 4.717 4.350 -0.088 0.000 0.248 50 E C -1.852 174.707 176.600 -0.068 0.000 0.899 50 E CA -0.012 56.386 56.400 -0.004 0.000 0.764 50 E CB 1.139 30.916 29.700 0.129 0.000 1.227 50 E HN 0.602 nan 8.360 nan 0.000 0.421 51 Y N 0.592 120.896 120.300 0.007 0.000 2.528 51 Y HA 0.149 4.646 4.550 -0.088 0.000 0.335 51 Y C 1.587 177.090 175.900 -0.661 0.000 1.093 51 Y CA -0.767 57.158 58.100 -0.291 0.000 1.134 51 Y CB 1.271 39.589 38.460 -0.237 0.000 1.253 51 Y HN 0.486 nan 8.280 nan 0.000 0.478 52 E N 0.713 120.375 120.200 -0.897 0.000 2.049 52 E HA -0.257 4.040 4.350 -0.088 0.000 0.198 52 E C 0.752 177.144 176.600 -0.348 0.000 1.007 52 E CA 1.993 57.837 56.400 -0.926 0.000 0.809 52 E CB 0.040 29.384 29.700 -0.594 0.000 0.749 52 E HN 0.858 nan 8.360 nan 0.000 0.450 53 D N -1.776 118.473 120.400 -0.251 0.000 2.328 53 D HA 0.059 4.646 4.640 -0.088 0.000 0.221 53 D C 1.177 177.422 176.300 -0.093 0.000 1.072 53 D CA 0.781 54.687 54.000 -0.156 0.000 0.850 53 D CB 0.374 41.058 40.800 -0.193 0.000 0.922 53 D HN 0.373 nan 8.370 nan 0.000 0.516 54 G N 0.213 108.987 108.800 -0.043 0.000 2.212 54 G HA2 -0.327 3.580 3.960 -0.088 0.000 0.266 54 G HA3 -0.327 3.580 3.960 -0.088 0.000 0.266 54 G C 0.807 175.746 174.900 0.065 0.000 0.978 54 G CA 0.785 45.909 45.100 0.039 0.000 0.632 54 G HN 0.460 nan 8.290 nan 0.000 0.537 55 L N -2.507 118.686 121.223 -0.051 0.000 2.678 55 L HA 0.679 4.966 4.340 -0.088 0.000 0.211 55 L C 2.272 178.809 176.870 -0.555 0.000 1.043 55 L CA 1.101 55.853 54.840 -0.148 0.000 0.881 55 L CB -0.001 41.971 42.059 -0.145 0.000 1.361 55 L HN 0.444 nan 8.230 nan 0.000 0.484 56 A N -0.942 121.383 122.820 -0.827 0.000 1.996 56 A HA 0.372 4.639 4.320 -0.088 0.000 0.185 56 A C 0.417 177.301 177.584 -1.166 0.000 1.803 56 A CA -0.314 50.959 52.037 -1.274 0.000 1.335 56 A CB 0.214 18.745 19.000 -0.781 0.000 1.486 56 A HN 0.031 nan 8.150 nan 0.000 0.408 57 L N 3.156 123.909 121.223 -0.783 0.000 2.410 57 L HA 0.265 4.552 4.340 -0.088 0.000 0.273 57 L C -2.199 174.431 176.870 -0.402 0.000 1.144 57 L CA -1.559 52.835 54.840 -0.743 0.000 0.863 57 L CB 0.537 42.184 42.059 -0.687 0.000 1.140 57 L HN 0.206 nan 8.230 nan 0.000 0.463 58 P HA 0.086 nan 4.420 nan 0.000 0.277 58 P C -0.634 176.637 177.300 -0.048 0.000 1.240 58 P CA -0.400 62.656 63.100 -0.073 0.000 0.798 58 P CB 0.594 32.198 31.700 -0.160 0.000 0.979 59 F N 0.945 120.977 119.950 0.137 0.000 2.578 59 F HA 0.296 4.770 4.527 -0.088 0.000 0.376 59 F C 1.953 177.881 175.800 0.214 0.000 1.085 59 F CA 2.148 60.240 58.000 0.153 0.000 1.260 59 F CB -0.184 38.897 39.000 0.134 0.000 1.095 59 F HN 0.711 nan 8.300 nan 0.000 0.573 60 G N 2.899 111.924 108.800 0.375 0.000 2.179 60 G HA2 -0.284 3.624 3.960 -0.088 0.000 0.220 60 G HA3 -0.284 3.624 3.960 -0.088 0.000 0.220 60 G C 0.923 176.014 174.900 0.318 0.000 0.990 60 G CA 0.127 45.421 45.100 0.323 0.000 0.646 60 G HN 0.779 nan 8.290 nan 0.000 0.517 61 W N 1.484 122.808 121.300 0.040 0.000 2.408 61 W HA 0.144 4.751 4.660 -0.088 0.000 0.311 61 W C 0.118 176.629 176.519 -0.014 0.000 1.190 61 W CA 1.817 59.130 57.345 -0.053 0.000 1.321 61 W CB -0.088 29.220 29.460 -0.254 0.000 1.143 61 W HN 0.180 nan 8.180 nan 0.000 0.501 62 T N 2.491 117.184 114.554 0.232 0.000 2.738 62 T HA 0.095 4.393 4.350 -0.088 0.000 0.298 62 T C 0.638 175.385 174.700 0.078 0.000 0.962 62 T CA -0.229 61.943 62.100 0.120 0.000 0.972 62 T CB 1.526 70.479 68.868 0.142 0.000 0.928 62 T HN -0.057 nan 8.240 nan 0.000 0.474 63 Q N 2.133 121.949 119.800 0.028 0.000 2.344 63 Q HA -0.195 4.092 4.340 -0.088 0.000 0.212 63 Q C 1.569 177.595 176.000 0.043 0.000 0.991 63 Q CA 1.510 57.329 55.803 0.027 0.000 0.897 63 Q CB -0.012 28.724 28.738 -0.004 0.000 0.915 63 Q HN 0.565 nan 8.270 nan 0.000 0.438 64 R N -1.518 119.009 120.500 0.046 0.000 2.629 64 R HA 0.311 4.599 4.340 -0.088 0.000 0.386 64 R C -0.578 175.757 176.300 0.059 0.000 1.071 64 R CA -0.293 55.835 56.100 0.046 0.000 1.104 64 R CB 0.335 30.652 30.300 0.028 0.000 1.370 64 R HN -0.232 nan 8.270 nan 0.000 0.574 65 K N 1.294 121.744 120.400 0.085 0.000 2.138 65 K HA 0.379 4.646 4.320 -0.088 0.000 0.263 65 K C -0.089 176.602 176.600 0.153 0.000 0.965 65 K CA -0.187 56.163 56.287 0.104 0.000 0.868 65 K CB 1.932 34.493 32.500 0.102 0.000 1.083 65 K HN 0.372 nan 8.250 nan 0.000 0.443 66 T N -0.902 113.744 114.554 0.152 0.000 2.938 66 T HA 0.512 4.809 4.350 -0.088 0.000 0.285 66 T C -0.143 174.700 174.700 0.238 0.000 1.028 66 T CA -0.949 61.248 62.100 0.161 0.000 1.005 66 T CB 1.758 70.656 68.868 0.051 0.000 1.157 66 T HN 0.491 nan 8.240 nan 0.000 0.550 67 R N 0.902 121.474 120.500 0.121 0.000 2.337 67 R HA 0.309 4.596 4.340 -0.088 0.000 0.319 67 R C -0.401 175.885 176.300 -0.022 0.000 0.954 67 R CA -0.395 55.641 56.100 -0.106 0.000 0.840 67 R CB -0.054 29.966 30.300 -0.467 0.000 1.164 67 R HN 0.804 nan 8.270 nan 0.000 0.472 68 N N 3.188 121.879 118.700 -0.015 0.000 2.721 68 N HA -0.216 4.472 4.740 -0.088 0.000 0.249 68 N C 0.539 175.975 175.510 -0.124 0.000 1.072 68 N CA 1.642 54.684 53.050 -0.012 0.000 0.710 68 N CB -0.996 37.517 38.487 0.044 0.000 0.993 68 N HN 1.087 nan 8.380 nan 0.000 0.547 69 G N -2.317 106.369 108.800 -0.190 0.000 2.195 69 G HA2 -0.296 3.611 3.960 -0.088 0.000 0.246 69 G HA3 -0.296 3.611 3.960 -0.088 0.000 0.246 69 G C -0.064 174.436 174.900 -0.667 0.000 0.984 69 G CA 0.362 45.181 45.100 -0.467 0.000 0.633 69 G HN 0.393 nan 8.290 nan 0.000 0.525 70 F N 0.025 119.995 119.950 0.033 0.000 2.593 70 F HA 0.741 5.215 4.527 -0.088 0.000 0.320 70 F C 0.793 176.619 175.800 0.043 0.000 1.060 70 F CA -1.233 56.788 58.000 0.034 0.000 0.940 70 F CB 1.291 40.311 39.000 0.033 0.000 1.268 70 F HN -0.095 nan 8.300 nan 0.000 0.475 71 R N 1.024 121.672 120.500 0.247 0.000 2.491 71 R HA 0.449 4.737 4.340 -0.088 0.000 0.283 71 R C -0.876 175.502 176.300 0.131 0.000 1.072 71 R CA -0.538 55.655 56.100 0.156 0.000 1.048 71 R CB 0.927 31.291 30.300 0.108 0.000 0.983 71 R HN 0.532 nan 8.270 nan 0.000 0.450 72 V N 2.016 122.002 119.914 0.120 0.000 2.546 72 V HA 0.400 4.468 4.120 -0.088 0.000 0.284 72 V C -1.739 174.348 176.094 -0.012 0.000 1.050 72 V CA -1.962 60.381 62.300 0.072 0.000 0.981 72 V CB 0.768 32.675 31.823 0.139 0.000 0.990 72 V HN 0.713 nan 8.190 nan 0.000 0.474 73 P HA 0.260 nan 4.420 nan 0.000 0.271 73 P C -0.116 177.118 177.300 -0.109 0.000 1.218 73 P CA -0.486 62.506 63.100 -0.180 0.000 0.780 73 P CB 0.885 32.361 31.700 -0.374 0.000 0.901 74 L N 1.596 122.776 121.223 -0.072 0.000 2.514 74 L HA -0.032 4.255 4.340 -0.088 0.000 0.280 74 L C 2.049 178.889 176.870 -0.049 0.000 1.223 74 L CA -0.159 54.649 54.840 -0.053 0.000 0.864 74 L CB 0.080 42.115 42.059 -0.040 0.000 1.118 74 L HN 0.511 nan 8.230 nan 0.000 0.494 75 A N 3.421 126.209 122.820 -0.054 0.000 1.865 75 A HA -0.229 4.039 4.320 -0.088 0.000 0.217 75 A C 2.252 179.848 177.584 0.019 0.000 1.191 75 A CA 1.849 53.874 52.037 -0.020 0.000 0.623 75 A CB -0.412 18.540 19.000 -0.080 0.000 0.826 75 A HN 0.866 nan 8.150 nan 0.000 0.444 76 R N 0.323 120.832 120.500 0.015 0.000 2.159 76 R HA -0.141 4.146 4.340 -0.088 0.000 0.237 76 R C 1.906 178.240 176.300 0.057 0.000 1.131 76 R CA 1.994 58.135 56.100 0.069 0.000 0.982 76 R CB -0.492 29.893 30.300 0.142 0.000 0.868 76 R HN 0.730 nan 8.270 nan 0.000 0.453 77 E N -0.879 119.336 120.200 0.026 0.000 2.072 77 E HA -0.094 4.204 4.350 -0.088 0.000 0.190 77 E C 1.601 178.209 176.600 0.014 0.000 0.982 77 E CA 1.204 57.609 56.400 0.009 0.000 0.803 77 E CB 0.106 29.794 29.700 -0.020 0.000 0.755 77 E HN 0.196 nan 8.360 nan 0.000 0.453 78 V N 0.642 120.564 119.914 0.015 0.000 2.407 78 V HA -0.241 3.827 4.120 -0.088 0.000 0.248 78 V C 2.444 178.603 176.094 0.108 0.000 1.055 78 V CA 1.797 64.129 62.300 0.053 0.000 1.049 78 V CB -0.621 31.259 31.823 0.094 0.000 0.662 78 V HN 0.315 nan 8.190 nan 0.000 0.455 79 S N 0.530 116.302 115.700 0.120 0.000 2.370 79 S HA -0.222 4.195 4.470 -0.088 0.000 0.226 79 S C 1.918 176.582 174.600 0.107 0.000 1.033 79 S CA 1.962 60.249 58.200 0.144 0.000 1.011 79 S CB -0.409 62.869 63.200 0.130 0.000 0.852 79 S HN 0.660 nan 8.310 nan 0.000 0.457 80 N N 1.045 119.786 118.700 0.069 0.000 2.216 80 N HA 0.030 4.717 4.740 -0.088 0.000 0.183 80 N C 1.591 177.130 175.510 0.047 0.000 1.017 80 N CA 0.986 54.063 53.050 0.045 0.000 0.861 80 N CB -0.170 38.328 38.487 0.018 0.000 0.986 80 N HN 0.530 nan 8.380 nan 0.000 0.428 81 K N -0.426 120.002 120.400 0.047 0.000 2.323 81 K HA 0.239 4.506 4.320 -0.088 0.000 0.197 81 K C 1.364 177.998 176.600 0.056 0.000 1.043 81 K CA 0.398 56.710 56.287 0.042 0.000 0.997 81 K CB 0.783 33.297 32.500 0.023 0.000 0.807 81 K HN 0.132 nan 8.250 nan 0.000 0.497 82 I N -0.531 120.084 120.570 0.075 0.000 3.673 82 I HA -0.099 4.018 4.170 -0.088 0.000 0.281 82 I C 1.782 177.960 176.117 0.102 0.000 1.182 82 I CA 0.249 61.596 61.300 0.078 0.000 1.391 82 I CB 0.569 38.617 38.000 0.079 0.000 1.383 82 I HN -0.231 nan 8.210 nan 0.000 0.456 83 V N 0.992 120.989 119.914 0.138 0.000 2.591 83 V HA 0.088 4.156 4.120 -0.088 0.000 0.249 83 V C 1.399 177.630 176.094 0.227 0.000 1.053 83 V CA 0.980 63.391 62.300 0.185 0.000 1.068 83 V CB -1.043 30.931 31.823 0.252 0.000 0.689 83 V HN 0.400 nan 8.190 nan 0.000 0.462 84 G N -0.540 108.367 108.800 0.179 0.000 2.562 84 G HA2 0.478 4.385 3.960 -0.088 0.000 0.275 84 G HA3 0.478 4.385 3.960 -0.088 0.000 0.275 84 G C -0.936 174.112 174.900 0.247 0.000 1.196 84 G CA 0.054 45.250 45.100 0.160 0.000 0.908 84 G HN 0.537 nan 8.290 nan 0.000 0.524 85 Y N -1.974 118.360 120.300 0.057 0.000 2.662 85 Y HA 0.468 4.965 4.550 -0.088 0.000 0.334 85 Y C -0.328 175.600 175.900 0.047 0.000 1.185 85 Y CA -1.180 56.949 58.100 0.048 0.000 1.074 85 Y CB 0.637 39.128 38.460 0.051 0.000 1.330 85 Y HN 0.294 nan 8.280 nan 0.000 0.458 86 L N 0.185 121.450 121.223 0.070 0.000 2.362 86 L HA 0.205 4.493 4.340 -0.088 0.000 0.204 86 L C 0.194 177.114 176.870 0.083 0.000 1.060 86 L CA 0.335 55.167 54.840 -0.012 0.000 0.827 86 L CB 0.172 42.247 42.059 0.027 0.000 1.027 86 L HN 0.650 nan 8.230 nan 0.000 0.474 87 D N 1.135 121.680 120.400 0.242 0.000 2.344 87 D HA -0.003 4.585 4.640 -0.088 0.000 0.253 87 D C 0.859 177.355 176.300 0.327 0.000 1.255 87 D CA 0.168 54.302 54.000 0.223 0.000 0.894 87 D CB 0.862 41.756 40.800 0.157 0.000 1.067 87 D HN 0.019 nan 8.370 nan 0.000 0.492 88 E N 2.110 122.464 120.200 0.255 0.000 2.511 88 E HA -0.075 4.222 4.350 -0.088 0.000 0.196 88 E C 0.155 176.854 176.600 0.165 0.000 1.066 88 E CA 0.224 56.785 56.400 0.269 0.000 0.871 88 E CB 0.136 29.945 29.700 0.182 0.000 0.863 88 E HN 0.539 nan 8.360 nan 0.000 0.520 89 E N -0.200 120.074 120.200 0.124 0.000 2.338 89 E HA 0.286 4.584 4.350 -0.088 0.000 0.272 89 E C 0.759 177.397 176.600 0.064 0.000 1.029 89 E CA 0.660 57.111 56.400 0.084 0.000 0.872 89 E CB 0.570 30.311 29.700 0.068 0.000 1.015 89 E HN 0.184 nan 8.360 nan 0.000 0.417 90 G N 2.729 111.561 108.800 0.053 0.000 2.153 90 G HA2 -0.270 3.637 3.960 -0.088 0.000 0.252 90 G HA3 -0.270 3.637 3.960 -0.088 0.000 0.252 90 G C 0.685 175.599 174.900 0.024 0.000 0.994 90 G CA 0.366 45.488 45.100 0.036 0.000 0.698 90 G HN 0.497 nan 8.290 nan 0.000 0.521 91 V N 0.125 120.062 119.914 0.038 0.000 3.354 91 V HA 0.335 4.402 4.120 -0.088 0.000 0.258 91 V C 1.649 177.774 176.094 0.050 0.000 1.159 91 V CA 0.749 63.062 62.300 0.021 0.000 1.125 91 V CB -0.036 31.814 31.823 0.046 0.000 0.774 91 V HN 0.430 nan 8.190 nan 0.000 0.464 92 L N 0.680 121.943 121.223 0.067 0.000 2.439 92 L HA 0.253 4.541 4.340 -0.088 0.000 0.269 92 L C 0.291 177.202 176.870 0.069 0.000 1.179 92 L CA -0.087 54.801 54.840 0.081 0.000 0.828 92 L CB 0.139 42.248 42.059 0.084 0.000 1.106 92 L HN 0.061 nan 8.230 nan 0.000 0.467 93 D N 1.909 122.360 120.400 0.084 0.000 2.338 93 D HA -0.006 4.582 4.640 -0.088 0.000 0.255 93 D C 0.756 177.086 176.300 0.049 0.000 1.237 93 D CA -0.106 53.932 54.000 0.065 0.000 0.883 93 D CB 1.183 42.034 40.800 0.085 0.000 1.087 93 D HN 0.399 nan 8.370 nan 0.000 0.485 94 Q N 2.407 122.226 119.800 0.032 0.000 2.439 94 Q HA -0.122 4.166 4.340 -0.088 0.000 0.211 94 Q C 0.475 176.485 176.000 0.017 0.000 0.978 94 Q CA 0.784 56.604 55.803 0.028 0.000 0.897 94 Q CB 0.033 28.783 28.738 0.021 0.000 0.956 94 Q HN 0.392 nan 8.270 nan 0.000 0.483 95 N N 0.240 118.936 118.700 -0.006 0.000 2.536 95 N HA 0.075 4.762 4.740 -0.088 0.000 0.286 95 N C -1.330 174.137 175.510 -0.072 0.000 1.577 95 N CA -0.069 52.965 53.050 -0.027 0.000 0.883 95 N CB 0.531 38.995 38.487 -0.039 0.000 1.390 95 N HN -0.163 nan 8.380 nan 0.000 0.491 96 R N 0.263 120.737 120.500 -0.042 0.000 2.508 96 R HA 0.299 4.586 4.340 -0.088 0.000 0.283 96 R C -0.491 175.869 176.300 0.099 0.000 1.120 96 R CA -0.467 55.592 56.100 -0.069 0.000 0.958 96 R CB 1.093 31.227 30.300 -0.277 0.000 1.215 96 R HN 0.323 nan 8.270 nan 0.000 0.427 97 S N 1.830 117.622 115.700 0.153 0.000 2.634 97 S HA 0.251 4.668 4.470 -0.088 0.000 0.261 97 S C 1.441 176.178 174.600 0.229 0.000 1.271 97 S CA -0.792 57.507 58.200 0.165 0.000 0.985 97 S CB 0.804 64.073 63.200 0.114 0.000 0.968 97 S HN 0.651 nan 8.310 nan 0.000 0.568 98 L N 0.056 121.385 121.223 0.177 0.000 2.127 98 L HA -0.074 4.214 4.340 -0.088 0.000 0.211 98 L C 2.283 179.254 176.870 0.169 0.000 1.089 98 L CA 1.147 56.089 54.840 0.169 0.000 0.757 98 L CB -0.563 41.570 42.059 0.123 0.000 0.899 98 L HN 0.785 nan 8.230 nan 0.000 0.434 99 L N -0.761 120.540 121.223 0.129 0.000 2.191 99 L HA -0.247 4.040 4.340 -0.088 0.000 0.212 99 L C 2.135 179.172 176.870 0.279 0.000 1.103 99 L CA 1.553 56.423 54.840 0.050 0.000 0.769 99 L CB -0.704 41.216 42.059 -0.231 0.000 0.908 99 L HN 0.200 nan 8.230 nan 0.000 0.438 100 F N -0.425 119.708 119.950 0.306 0.000 2.102 100 F HA -0.261 4.212 4.527 -0.091 0.000 0.298 100 F C 2.431 178.460 175.800 0.381 0.000 1.105 100 F CA 2.214 60.518 58.000 0.507 0.000 1.239 100 F CB -0.442 38.791 39.000 0.387 0.000 0.991 100 F HN 0.207 nan 8.300 nan 0.000 0.474 101 M N 0.352 120.038 119.600 0.144 0.000 2.086 101 M HA -0.231 4.196 4.480 -0.088 0.000 0.261 101 M C 2.195 178.438 176.300 -0.094 0.000 1.067 101 M CA 2.007 57.278 55.300 -0.048 0.000 1.116 101 M CB -1.015 31.626 32.600 0.068 0.000 1.348 101 M HN 0.359 nan 8.290 nan 0.000 0.407 102 Q N -0.123 119.674 119.800 -0.005 0.000 2.124 102 Q HA -0.205 4.082 4.340 -0.088 0.000 0.202 102 Q C 1.877 177.812 176.000 -0.108 0.000 0.977 102 Q CA 2.146 57.916 55.803 -0.056 0.000 0.850 102 Q CB -0.852 27.887 28.738 0.002 0.000 0.901 102 Q HN 0.721 nan 8.270 nan 0.000 0.429 103 W N -0.050 121.117 121.300 -0.221 0.000 2.402 103 W HA -0.067 4.540 4.660 -0.088 0.000 0.286 103 W C 1.575 177.780 176.519 -0.524 0.000 1.221 103 W CA 1.351 58.501 57.345 -0.326 0.000 1.257 103 W CB -0.331 28.998 29.460 -0.218 0.000 1.120 103 W HN 0.323 nan 8.180 nan 0.000 0.551 104 G N 0.429 108.927 108.800 -0.504 0.000 2.446 104 G HA2 -0.375 3.532 3.960 -0.088 0.000 0.217 104 G HA3 -0.375 3.532 3.960 -0.088 0.000 0.217 104 G C 1.403 175.884 174.900 -0.699 0.000 1.168 104 G CA 1.143 45.922 45.100 -0.536 0.000 0.771 104 G HN 0.383 nan 8.290 nan 0.000 0.551 105 Q N -0.329 119.091 119.800 -0.634 0.000 2.170 105 Q HA -0.041 4.247 4.340 -0.088 0.000 0.203 105 Q C 2.557 178.066 176.000 -0.818 0.000 0.976 105 Q CA 0.861 56.215 55.803 -0.747 0.000 0.858 105 Q CB -0.167 28.229 28.738 -0.571 0.000 0.907 105 Q HN 0.597 nan 8.270 nan 0.000 0.433 106 I N -0.521 119.639 120.570 -0.684 0.000 2.113 106 I HA -0.290 3.827 4.170 -0.088 0.000 0.238 106 I C 2.216 178.019 176.117 -0.523 0.000 1.070 106 I CA 0.920 61.824 61.300 -0.661 0.000 1.332 106 I CB -0.296 37.165 38.000 -0.898 0.000 1.044 106 I HN 0.063 nan 8.210 nan 0.000 0.402 107 V N 0.786 120.359 119.914 -0.569 0.000 2.282 107 V HA -0.381 3.687 4.120 -0.088 0.000 0.249 107 V C 2.329 178.512 176.094 0.148 0.000 1.057 107 V CA 2.315 64.536 62.300 -0.132 0.000 1.032 107 V CB -0.776 31.112 31.823 0.108 0.000 0.645 107 V HN 0.567 nan 8.190 nan 0.000 0.447 108 D N -0.422 119.994 120.400 0.027 0.000 2.127 108 D HA -0.264 4.323 4.640 -0.088 0.000 0.190 108 D C 1.968 178.370 176.300 0.170 0.000 1.000 108 D CA 2.265 56.304 54.000 0.065 0.000 0.839 108 D CB -0.253 40.201 40.800 -0.577 0.000 0.955 108 D HN 0.698 nan 8.370 nan 0.000 0.446 109 H N -0.508 118.499 119.070 -0.104 0.000 2.489 109 H HA -0.096 4.407 4.556 -0.088 0.000 0.293 109 H C 1.757 177.072 175.328 -0.021 0.000 1.066 109 H CA 0.725 56.718 56.048 -0.092 0.000 1.305 109 H CB 0.260 29.936 29.762 -0.143 0.000 1.386 109 H HN 0.232 nan 8.280 nan 0.000 0.551 110 D N 0.748 121.223 120.400 0.126 0.000 2.194 110 D HA -0.079 4.509 4.640 -0.088 0.000 0.204 110 D C 2.015 178.412 176.300 0.162 0.000 0.964 110 D CA 0.535 54.608 54.000 0.121 0.000 0.846 110 D CB 0.314 41.172 40.800 0.097 0.000 0.962 110 D HN 0.369 nan 8.370 nan 0.000 0.490 111 L N 0.127 121.470 121.223 0.200 0.000 2.168 111 L HA 0.113 4.400 4.340 -0.088 0.000 0.203 111 L C 0.604 177.563 176.870 0.149 0.000 1.078 111 L CA 0.583 55.529 54.840 0.176 0.000 0.780 111 L CB 0.004 42.199 42.059 0.226 0.000 0.939 111 L HN 0.012 nan 8.230 nan 0.000 0.451 112 D N -1.768 118.752 120.400 0.201 0.000 2.661 112 D HA 0.393 4.981 4.640 -0.088 0.000 0.228 112 D C -1.438 175.002 176.300 0.235 0.000 1.183 112 D CA -0.386 53.724 54.000 0.184 0.000 0.844 112 D CB 3.165 44.074 40.800 0.180 0.000 1.555 112 D HN -0.254 nan 8.370 nan 0.000 0.453 113 F N 0.413 120.375 119.950 0.021 0.000 2.604 113 F HA 0.572 5.047 4.527 -0.087 0.000 0.316 113 F C -1.754 174.053 175.800 0.012 0.000 1.136 113 F CA -1.192 56.806 58.000 -0.005 0.000 0.989 113 F CB 2.060 41.056 39.000 -0.005 0.000 1.258 113 F HN 0.618 nan 8.300 nan 0.000 0.451 114 A N 7.761 130.588 122.820 0.011 0.000 2.545 114 A HA 0.703 4.971 4.320 -0.088 0.000 0.300 114 A C -2.909 174.473 177.584 -0.337 0.000 1.252 114 A CA -1.283 50.686 52.037 -0.113 0.000 0.753 114 A CB 0.544 19.630 19.000 0.143 0.000 1.144 114 A HN 0.393 nan 8.150 nan 0.000 0.457 115 P HA 0.280 nan 4.420 nan 0.000 0.276 115 P C -0.301 176.835 177.300 -0.274 0.000 1.244 115 P CA -0.195 62.510 63.100 -0.660 0.000 0.801 115 P CB 1.005 32.188 31.700 -0.862 0.000 1.006 116 E N 0.040 120.125 120.200 -0.193 0.000 2.404 116 E HA 0.114 4.411 4.350 -0.088 0.000 0.261 116 E C 0.195 176.728 176.600 -0.111 0.000 1.074 116 E CA -0.049 56.287 56.400 -0.107 0.000 0.917 116 E CB 0.194 29.826 29.700 -0.113 0.000 0.965 116 E HN 0.457 nan 8.360 nan 0.000 0.433 117 T N 0.013 114.555 114.554 -0.019 0.000 2.871 117 T HA -0.046 4.252 4.350 -0.088 0.000 0.296 117 T C 0.789 175.435 174.700 -0.091 0.000 0.998 117 T CA -0.240 61.846 62.100 -0.024 0.000 1.162 117 T CB 1.034 69.961 68.868 0.098 0.000 0.947 117 T HN 0.653 nan 8.240 nan 0.000 0.536 118 E N 2.862 122.982 120.200 -0.134 0.000 2.065 118 E HA 0.075 4.373 4.350 -0.088 0.000 0.191 118 E C 0.556 177.063 176.600 -0.155 0.000 0.960 118 E CA -0.111 56.181 56.400 -0.180 0.000 0.824 118 E CB -0.443 29.146 29.700 -0.186 0.000 0.793 118 E HN 0.477 nan 8.360 nan 0.000 0.459 119 L N 1.351 122.508 121.223 -0.110 0.000 3.887 119 L HA -0.141 4.147 4.340 -0.088 0.000 0.546 119 L C 0.290 177.113 176.870 -0.078 0.000 1.196 119 L CA 1.464 56.260 54.840 -0.072 0.000 0.777 119 L CB -1.821 40.226 42.059 -0.020 0.000 1.346 119 L HN 0.659 nan 8.230 nan 0.000 0.810 120 G N 0.698 109.442 108.800 -0.093 0.000 2.767 120 G HA2 -0.107 3.801 3.960 -0.088 0.000 0.686 120 G HA3 -0.107 3.801 3.960 -0.088 0.000 0.686 120 G C 0.362 175.194 174.900 -0.114 0.000 1.213 120 G CA -0.269 44.778 45.100 -0.089 0.000 0.803 120 G HN 0.430 nan 8.290 nan 0.000 0.603 121 S N 0.543 116.179 115.700 -0.106 0.000 2.557 121 S HA 0.061 4.479 4.470 -0.088 0.000 0.223 121 S C 1.736 176.279 174.600 -0.096 0.000 0.969 121 S CA 0.637 58.767 58.200 -0.118 0.000 0.927 121 S CB 0.066 63.199 63.200 -0.111 0.000 0.806 121 S HN 0.948 nan 8.310 nan 0.000 0.489 122 N N 0.920 119.575 118.700 -0.075 0.000 2.415 122 N HA 0.067 4.754 4.740 -0.088 0.000 0.174 122 N C 0.298 175.783 175.510 -0.041 0.000 1.048 122 N CA 0.010 53.026 53.050 -0.056 0.000 0.895 122 N CB -0.216 38.248 38.487 -0.038 0.000 1.036 122 N HN 0.072 nan 8.380 nan 0.000 0.449 123 E N 0.241 120.422 120.200 -0.032 0.000 2.452 123 E HA -0.050 4.248 4.350 -0.088 0.000 0.261 123 E C 0.161 176.785 176.600 0.040 0.000 0.987 123 E CA 0.425 56.834 56.400 0.016 0.000 0.926 123 E CB 0.395 30.102 29.700 0.012 0.000 0.934 123 E HN 0.439 nan 8.360 nan 0.000 0.452 124 H N 1.374 120.459 119.070 0.025 0.000 2.562 124 H HA 0.064 4.568 4.556 -0.088 0.000 0.267 124 H C 1.622 176.997 175.328 0.080 0.000 0.959 124 H CA 0.742 56.816 56.048 0.044 0.000 1.204 124 H CB 0.498 30.288 29.762 0.047 0.000 1.430 124 H HN 0.555 nan 8.280 nan 0.000 0.545 125 S N -0.192 115.649 115.700 0.234 0.000 2.555 125 S HA -0.063 4.354 4.470 -0.088 0.000 0.230 125 S C 1.682 176.442 174.600 0.266 0.000 0.978 125 S CA 0.476 58.810 58.200 0.224 0.000 0.934 125 S CB -0.010 63.307 63.200 0.194 0.000 0.766 125 S HN 0.133 nan 8.310 nan 0.000 0.533 126 K N 1.663 122.178 120.400 0.193 0.000 2.439 126 K HA 0.082 4.349 4.320 -0.088 0.000 0.197 126 K C 1.744 178.474 176.600 0.216 0.000 1.041 126 K CA 1.283 57.675 56.287 0.176 0.000 0.970 126 K CB -0.293 32.169 32.500 -0.063 0.000 0.773 126 K HN 0.752 nan 8.250 nan 0.000 0.479 127 T N -3.969 110.704 114.554 0.198 0.000 3.003 127 T HA 0.055 4.352 4.350 -0.088 0.000 0.261 127 T C 1.529 176.334 174.700 0.175 0.000 1.003 127 T CA -0.324 61.873 62.100 0.160 0.000 0.917 127 T CB 0.248 69.193 68.868 0.128 0.000 1.084 127 T HN 0.093 nan 8.240 nan 0.000 0.522 128 Q N -0.041 119.911 119.800 0.253 0.000 2.331 128 Q HA 0.110 4.398 4.340 -0.088 0.000 0.203 128 Q C 2.165 178.297 176.000 0.222 0.000 0.944 128 Q CA 0.862 56.852 55.803 0.312 0.000 0.892 128 Q CB -0.291 28.587 28.738 0.233 0.000 0.983 128 Q HN 0.566 nan 8.270 nan 0.000 0.482 129 c N -0.111 118.598 118.600 0.181 0.000 2.519 129 c HA 0.061 4.578 4.570 -0.088 0.000 0.281 129 c C 2.479 176.591 174.090 0.035 0.000 1.331 129 c CA 0.421 56.800 56.329 0.083 0.000 1.725 129 c CB -0.369 42.172 42.510 0.051 0.000 2.079 129 c HN 0.574 nan 8.230 nan 0.000 0.496 130 E N 0.846 121.110 120.200 0.106 0.000 2.006 130 E HA -0.133 4.165 4.350 -0.088 0.000 0.192 130 E C 2.183 178.728 176.600 -0.091 0.000 0.993 130 E CA 1.349 57.785 56.400 0.061 0.000 0.808 130 E CB -0.393 29.403 29.700 0.160 0.000 0.764 130 E HN 0.639 nan 8.360 nan 0.000 0.449 131 E N -0.572 119.499 120.200 -0.215 0.000 2.150 131 E HA -0.157 4.140 4.350 -0.088 0.000 0.193 131 E C 1.737 177.897 176.600 -0.732 0.000 0.985 131 E CA 1.005 57.066 56.400 -0.565 0.000 0.814 131 E CB -0.092 29.045 29.700 -0.938 0.000 0.752 131 E HN 0.467 nan 8.360 nan 0.000 0.466 132 Y N -1.676 118.623 120.300 -0.000 0.000 2.426 132 Y HA 0.181 4.679 4.550 -0.088 0.000 0.249 132 Y C 0.999 176.866 175.900 -0.054 0.000 1.103 132 Y CA -0.327 57.759 58.100 -0.024 0.000 1.256 132 Y CB 0.320 38.769 38.460 -0.019 0.000 1.208 132 Y HN -0.076 nan 8.280 nan 0.000 0.519 133 c N 1.516 120.128 118.600 0.019 0.000 4.456 133 c HA -0.227 4.291 4.570 -0.088 0.000 0.288 133 c C 0.529 174.589 174.090 -0.049 0.000 1.374 133 c CA -0.884 55.410 56.329 -0.058 0.000 1.956 133 c CB -3.115 39.334 42.510 -0.103 0.000 1.255 133 c HN 0.354 nan 8.230 nan 0.000 0.788 134 I N 1.391 121.964 120.570 0.005 0.000 2.363 134 I HA 0.150 4.268 4.170 -0.088 0.000 0.292 134 I C 0.762 176.837 176.117 -0.071 0.000 1.075 134 I CA 0.637 61.921 61.300 -0.027 0.000 1.333 134 I CB 0.442 38.449 38.000 0.011 0.000 1.415 134 I HN 0.419 nan 8.210 nan 0.000 0.502 135 Q N 5.445 125.151 119.800 -0.158 0.000 2.337 135 Q HA 0.490 4.777 4.340 -0.088 0.000 0.270 135 Q C -0.182 175.699 176.000 -0.198 0.000 1.002 135 Q CA -0.103 55.537 55.803 -0.271 0.000 0.888 135 Q CB 1.052 29.472 28.738 -0.531 0.000 1.222 135 Q HN 0.913 nan 8.270 nan 0.000 0.400 136 G N 3.243 112.016 108.800 -0.044 0.000 2.318 136 G HA2 0.200 4.107 3.960 -0.088 0.000 0.306 136 G HA3 0.200 4.107 3.960 -0.088 0.000 0.306 136 G C -1.235 173.863 174.900 0.329 0.000 1.696 136 G CA -0.242 44.964 45.100 0.177 0.000 0.905 136 G HN 0.785 nan 8.290 nan 0.000 0.700 137 D N 0.518 121.148 120.400 0.384 0.000 3.417 137 D HA -0.239 4.348 4.640 -0.088 0.000 0.163 137 D C 0.835 177.321 176.300 0.310 0.000 1.070 137 D CA 1.404 55.544 54.000 0.233 0.000 1.047 137 D CB -0.358 40.538 40.800 0.160 0.000 0.514 137 D HN 0.558 nan 8.370 nan 0.000 0.532 138 N N 0.338 119.198 118.700 0.267 0.000 2.362 138 N HA 0.113 4.800 4.740 -0.088 0.000 0.211 138 N C 0.072 175.797 175.510 0.358 0.000 1.170 138 N CA 0.079 53.320 53.050 0.319 0.000 0.828 138 N CB -0.073 38.596 38.487 0.304 0.000 1.034 138 N HN 0.272 nan 8.380 nan 0.000 0.475 139 c N 1.297 120.069 118.600 0.287 0.000 2.251 139 c HA 0.475 4.992 4.570 -0.088 0.000 0.323 139 c C -0.442 173.791 174.090 0.238 0.000 1.241 139 c CA -0.769 55.596 56.329 0.060 0.000 1.601 139 c CB -1.430 41.081 42.510 0.002 0.000 2.251 139 c HN 0.345 nan 8.230 nan 0.000 0.488 140 F N 9.399 129.389 119.950 0.066 0.000 2.622 140 F HA 0.498 4.972 4.527 -0.088 0.000 0.338 140 F C -2.559 173.188 175.800 -0.088 0.000 1.334 140 F CA -3.136 54.900 58.000 0.060 0.000 1.179 140 F CB 0.443 39.642 39.000 0.331 0.000 1.471 140 F HN 0.420 nan 8.300 nan 0.000 0.576 141 P HA 0.118 nan 4.420 nan 0.000 0.267 141 P C -0.121 176.912 177.300 -0.444 0.000 1.200 141 P CA 0.260 63.186 63.100 -0.290 0.000 0.772 141 P CB 0.959 32.516 31.700 -0.239 0.000 0.855 142 I N 3.089 123.422 120.570 -0.395 0.000 2.287 142 I HA 0.144 4.261 4.170 -0.088 0.000 0.290 142 I C 0.583 176.443 176.117 -0.429 0.000 1.069 142 I CA -0.484 60.578 61.300 -0.397 0.000 1.237 142 I CB 0.194 38.030 38.000 -0.273 0.000 1.418 142 I HN 0.129 nan 8.210 nan 0.000 0.481 143 M N 5.887 125.282 119.600 -0.341 0.000 2.240 143 M HA 0.308 4.735 4.480 -0.088 0.000 0.333 143 M C -0.258 175.922 176.300 -0.199 0.000 1.110 143 M CA 0.110 55.222 55.300 -0.313 0.000 1.173 143 M CB -0.019 32.474 32.600 -0.179 0.000 1.458 143 M HN 0.244 nan 8.290 nan 0.000 0.458 144 F N 3.555 123.454 119.950 -0.085 0.000 2.394 144 F HA 0.346 4.820 4.527 -0.088 0.000 0.340 144 F C -1.325 174.441 175.800 -0.058 0.000 1.105 144 F CA -1.752 56.205 58.000 -0.072 0.000 1.124 144 F CB 1.017 39.975 39.000 -0.070 0.000 1.145 144 F HN 0.389 nan 8.300 nan 0.000 0.505 145 P HA 0.086 nan 4.420 nan 0.000 0.275 145 P C -1.310 176.019 177.300 0.048 0.000 1.266 145 P CA -0.717 62.422 63.100 0.064 0.000 0.793 145 P CB 0.894 32.615 31.700 0.034 0.000 1.074 146 K N 0.577 120.989 120.400 0.021 0.000 2.295 146 K HA 0.084 4.351 4.320 -0.088 0.000 0.270 146 K C 0.045 176.641 176.600 -0.007 0.000 1.011 146 K CA -0.050 56.243 56.287 0.009 0.000 0.953 146 K CB -0.259 32.244 32.500 0.005 0.000 0.956 146 K HN 0.510 nan 8.250 nan 0.000 0.477 147 N N -0.183 118.506 118.700 -0.019 0.000 2.948 147 N HA -0.191 4.496 4.740 -0.088 0.000 0.239 147 N C -1.293 174.183 175.510 -0.056 0.000 0.954 147 N CA 1.015 54.046 53.050 -0.032 0.000 0.941 147 N CB -0.742 37.732 38.487 -0.022 0.000 1.101 147 N HN 0.790 nan 8.380 nan 0.000 0.579 148 D N 0.878 121.231 120.400 -0.079 0.000 2.317 148 D HA 0.102 4.690 4.640 -0.088 0.000 0.252 148 D C -1.222 174.958 176.300 -0.200 0.000 1.174 148 D CA -1.876 52.035 54.000 -0.149 0.000 0.866 148 D CB 1.131 41.809 40.800 -0.205 0.000 1.127 148 D HN 0.062 nan 8.370 nan 0.000 0.467 149 P HA -0.117 nan 4.420 nan 0.000 0.225 149 P C 0.824 177.977 177.300 -0.246 0.000 1.148 149 P CA 0.764 63.761 63.100 -0.171 0.000 0.779 149 P CB 0.456 32.081 31.700 -0.127 0.000 0.780 150 K N -0.578 119.563 120.400 -0.432 0.000 2.365 150 K HA 0.017 4.285 4.320 -0.088 0.000 0.199 150 K C 2.181 178.486 176.600 -0.493 0.000 1.045 150 K CA 0.351 56.292 56.287 -0.577 0.000 0.962 150 K CB -0.418 31.472 32.500 -1.016 0.000 0.759 150 K HN 0.164 nan 8.250 nan 0.000 0.469 151 L N 1.039 122.026 121.223 -0.394 0.000 1.994 151 L HA -0.250 4.037 4.340 -0.088 0.000 0.208 151 L C 1.976 178.820 176.870 -0.043 0.000 1.071 151 L CA 1.615 56.402 54.840 -0.088 0.000 0.745 151 L CB -0.176 41.860 42.059 -0.039 0.000 0.892 151 L HN 0.118 nan 8.230 nan 0.000 0.431 152 K N -1.614 118.741 120.400 -0.075 0.000 2.283 152 K HA -0.101 4.166 4.320 -0.088 0.000 0.202 152 K C 1.645 178.221 176.600 -0.041 0.000 1.048 152 K CA 1.377 57.636 56.287 -0.047 0.000 0.948 152 K CB 0.022 32.490 32.500 -0.052 0.000 0.742 152 K HN 0.238 nan 8.250 nan 0.000 0.458 153 T N -0.606 113.909 114.554 -0.064 0.000 2.954 153 T HA 0.096 4.394 4.350 -0.088 0.000 0.252 153 T C 1.250 175.934 174.700 -0.027 0.000 0.983 153 T CA 0.151 62.223 62.100 -0.047 0.000 0.941 153 T CB 0.567 69.397 68.868 -0.063 0.000 1.141 153 T HN 0.096 nan 8.240 nan 0.000 0.500 154 Q N -0.485 119.303 119.800 -0.020 0.000 2.369 154 Q HA 0.456 4.744 4.340 -0.088 0.000 0.254 154 Q C 0.970 177.019 176.000 0.082 0.000 0.858 154 Q CA 0.249 56.069 55.803 0.028 0.000 0.961 154 Q CB 1.784 30.542 28.738 0.034 0.000 1.119 154 Q HN 0.475 nan 8.270 nan 0.000 0.538 155 G N 0.492 109.376 108.800 0.140 0.000 2.288 155 G HA2 -0.086 3.822 3.960 -0.088 0.000 0.227 155 G HA3 -0.086 3.822 3.960 -0.088 0.000 0.227 155 G C -0.720 174.304 174.900 0.207 0.000 1.339 155 G CA -0.482 44.688 45.100 0.116 0.000 1.057 155 G HN -0.064 nan 8.290 nan 0.000 0.470 156 K N -0.623 119.811 120.400 0.057 0.000 2.367 156 K HA 0.383 4.650 4.320 -0.088 0.000 0.195 156 K C 0.516 176.897 176.600 -0.365 0.000 1.060 156 K CA 0.988 57.277 56.287 0.004 0.000 1.022 156 K CB 0.656 33.136 32.500 -0.032 0.000 0.894 156 K HN 0.970 nan 8.250 nan 0.000 0.540 157 c N -2.099 116.132 118.600 -0.615 0.000 3.314 157 c HA 0.608 5.125 4.570 -0.088 0.000 0.344 157 c C -1.251 172.347 174.090 -0.821 0.000 1.461 157 c CA -1.321 54.431 56.329 -0.961 0.000 1.249 157 c CB 0.902 43.116 42.510 -0.493 0.000 1.632 157 c HN 0.020 nan 8.230 nan 0.000 0.452 158 M N 2.115 121.314 119.600 -0.669 0.000 2.294 158 M HA 0.471 4.899 4.480 -0.088 0.000 0.335 158 M C -2.538 173.661 176.300 -0.168 0.000 1.079 158 M CA -1.524 53.551 55.300 -0.375 0.000 0.982 158 M CB 2.206 34.671 32.600 -0.226 0.000 1.651 158 M HN 0.489 nan 8.290 nan 0.000 0.437 159 P HA 0.056 nan 4.420 nan 0.000 0.265 159 P C -1.459 175.847 177.300 0.011 0.000 1.187 159 P CA 0.446 63.509 63.100 -0.061 0.000 0.766 159 P CB 0.294 31.945 31.700 -0.082 0.000 0.820 160 F N 3.750 123.448 119.950 -0.421 0.000 2.641 160 F HA 0.600 5.075 4.527 -0.088 0.000 0.308 160 F C -1.930 173.567 175.800 -0.505 0.000 1.105 160 F CA -0.884 56.959 58.000 -0.261 0.000 0.964 160 F CB 1.172 40.060 39.000 -0.186 0.000 1.294 160 F HN 0.083 nan 8.300 nan 0.000 0.442 161 F N 3.946 123.779 119.950 -0.195 0.000 2.547 161 F HA 0.586 5.060 4.527 -0.088 0.000 0.316 161 F C 0.058 175.894 175.800 0.061 0.000 1.121 161 F CA -0.931 57.109 58.000 0.068 0.000 0.911 161 F CB 1.864 40.862 39.000 -0.003 0.000 1.179 161 F HN 0.281 nan 8.300 nan 0.000 0.443 162 R N 1.430 122.218 120.500 0.479 0.000 2.698 162 R HA 0.465 4.753 4.340 -0.088 0.000 0.266 162 R C 0.115 176.579 176.300 0.275 0.000 1.026 162 R CA -0.232 56.140 56.100 0.453 0.000 1.102 162 R CB 0.386 30.888 30.300 0.338 0.000 0.978 162 R HN 0.751 nan 8.270 nan 0.000 0.436 163 A N 1.633 124.601 122.820 0.248 0.000 2.366 163 A HA 0.397 4.665 4.320 -0.088 0.000 0.249 163 A C 0.627 178.305 177.584 0.156 0.000 1.084 163 A CA 0.022 52.145 52.037 0.142 0.000 0.794 163 A CB 0.349 19.436 19.000 0.145 0.000 1.034 163 A HN 0.770 nan 8.150 nan 0.000 0.491 164 G N -0.602 108.233 108.800 0.058 0.000 2.636 164 G HA2 0.485 4.393 3.960 -0.088 0.000 0.246 164 G HA3 0.485 4.393 3.960 -0.088 0.000 0.246 164 G C -0.357 174.615 174.900 0.119 0.000 1.216 164 G CA 0.093 45.207 45.100 0.023 0.000 0.854 164 G HN 1.072 nan 8.290 nan 0.000 0.572 165 F N -0.823 119.083 119.950 -0.075 0.000 2.650 165 F HA 0.717 5.191 4.527 -0.088 0.000 0.320 165 F C 0.092 175.855 175.800 -0.061 0.000 1.091 165 F CA -1.811 56.148 58.000 -0.068 0.000 0.962 165 F CB 0.481 39.443 39.000 -0.064 0.000 1.363 165 F HN 0.561 nan 8.300 nan 0.000 0.482 166 V N -1.935 118.014 119.914 0.057 0.000 3.489 166 V HA 0.545 4.613 4.120 -0.088 0.000 0.297 166 V C 0.730 176.794 176.094 -0.051 0.000 1.071 166 V CA -0.634 61.642 62.300 -0.040 0.000 1.074 166 V CB 0.236 32.057 31.823 -0.002 0.000 1.188 166 V HN 1.470 nan 8.190 nan 0.000 0.458 167 C N -1.724 117.534 119.300 -0.070 0.000 0.171 167 C HA -0.181 4.226 4.460 -0.088 0.000 0.017 167 C C -0.670 174.209 174.990 -0.184 0.000 0.172 167 C CA 0.469 59.441 59.018 -0.077 0.000 0.499 167 C CB -3.068 24.673 27.740 0.001 0.000 3.212 167 C HN 1.034 nan 8.230 nan 0.000 1.118 168 P HA 0.149 nan 4.420 nan 0.000 0.250 168 P C 0.847 177.878 177.300 -0.448 0.000 1.363 168 P CA 2.718 65.622 63.100 -0.328 0.000 0.832 168 P CB -0.026 31.548 31.700 -0.209 0.000 1.074 169 T N -5.892 108.384 114.554 -0.463 0.000 3.785 169 T HA 0.034 4.331 4.350 -0.088 0.000 0.210 169 T C -2.170 172.451 174.700 -0.132 0.000 0.600 169 T CA 0.019 61.916 62.100 -0.338 0.000 1.026 169 T CB -1.884 66.864 68.868 -0.200 0.000 0.743 169 T HN 0.112 nan 8.240 nan 0.000 0.328 170 P HA 0.094 nan 4.420 nan 0.000 0.207 170 P C -1.745 175.664 177.300 0.180 0.000 0.993 170 P CA 0.947 64.083 63.100 0.060 0.000 0.885 170 P CB -1.131 30.589 31.700 0.034 0.000 0.600 171 P HA -0.009 nan 4.420 nan 0.000 0.224 171 P C -0.189 177.399 177.300 0.480 0.000 1.268 171 P CA 0.961 64.243 63.100 0.304 0.000 0.686 171 P CB -0.329 31.571 31.700 0.333 0.000 0.830 172 Y N -3.208 117.157 120.300 0.109 0.000 2.764 172 Y HA 0.613 5.110 4.550 -0.088 0.000 0.331 172 Y C -1.336 174.606 175.900 0.071 0.000 1.280 172 Y CA -1.210 56.946 58.100 0.093 0.000 1.065 172 Y CB 0.699 39.107 38.460 -0.087 0.000 1.319 172 Y HN 0.200 nan 8.280 nan 0.000 0.453 173 Q N 1.687 121.271 119.800 -0.360 0.000 2.458 173 Q HA 0.556 4.843 4.340 -0.088 0.000 0.282 173 Q C -1.455 174.359 176.000 -0.311 0.000 1.106 173 Q CA -0.824 54.759 55.803 -0.366 0.000 0.814 173 Q CB 2.039 30.738 28.738 -0.066 0.000 1.425 173 Q HN 0.750 nan 8.270 nan 0.000 0.437 174 S N 0.301 115.866 115.700 -0.226 0.000 2.632 174 S HA 0.659 5.077 4.470 -0.088 0.000 0.267 174 S C 0.301 174.870 174.600 -0.051 0.000 1.276 174 S CA 0.313 58.444 58.200 -0.116 0.000 0.998 174 S CB 0.018 63.164 63.200 -0.090 0.000 0.953 174 S HN 0.681 nan 8.310 nan 0.000 0.547 175 L N 1.109 122.320 121.223 -0.020 0.000 8.238 175 L HA -0.040 4.247 4.340 -0.088 0.000 0.056 175 L C -0.633 176.240 176.870 0.005 0.000 1.252 175 L CA 1.362 56.207 54.840 0.008 0.000 1.260 175 L CB -1.239 40.837 42.059 0.028 0.000 3.043 175 L HN 0.868 nan 8.230 nan 0.000 1.260 176 A N 0.133 122.973 122.820 0.032 0.000 2.374 176 A HA 0.803 5.070 4.320 -0.088 0.000 0.317 176 A C -0.395 177.212 177.584 0.038 0.000 1.094 176 A CA 0.087 52.148 52.037 0.039 0.000 0.765 176 A CB 1.276 20.346 19.000 0.118 0.000 1.268 176 A HN 0.718 nan 8.150 nan 0.000 0.438 177 R N 1.341 121.816 120.500 -0.043 0.000 2.502 177 R HA 0.185 4.473 4.340 -0.088 0.000 0.292 177 R C -0.861 175.504 176.300 0.109 0.000 0.998 177 R CA 0.777 56.835 56.100 -0.070 0.000 1.056 177 R CB 0.235 30.317 30.300 -0.364 0.000 0.939 177 R HN 0.608 nan 8.270 nan 0.000 0.411 178 E N 4.024 124.293 120.200 0.114 0.000 2.218 178 E HA 0.131 4.429 4.350 -0.088 0.000 0.263 178 E C -0.882 175.789 176.600 0.118 0.000 0.879 178 E CA -0.972 55.502 56.400 0.124 0.000 0.762 178 E CB 1.861 31.628 29.700 0.112 0.000 1.166 178 E HN 0.523 nan 8.360 nan 0.000 0.415 179 Q N 1.213 121.048 119.800 0.058 0.000 2.394 179 Q HA 0.329 4.616 4.340 -0.088 0.000 0.248 179 Q C 0.259 176.272 176.000 0.022 0.000 0.992 179 Q CA 0.105 55.911 55.803 0.005 0.000 0.888 179 Q CB 0.807 29.427 28.738 -0.196 0.000 1.257 179 Q HN 0.465 nan 8.270 nan 0.000 0.462 180 I N 1.477 122.042 120.570 -0.008 0.000 2.532 180 I HA 0.175 4.292 4.170 -0.088 0.000 0.292 180 I C 0.174 176.274 176.117 -0.029 0.000 1.014 180 I CA -0.608 60.671 61.300 -0.035 0.000 1.340 180 I CB 0.855 38.802 38.000 -0.088 0.000 1.422 180 I HN 0.490 nan 8.210 nan 0.000 0.528 181 N N 3.829 122.518 118.700 -0.019 0.000 2.564 181 N HA 0.353 5.041 4.740 -0.088 0.000 0.248 181 N C 0.263 175.778 175.510 0.009 0.000 0.986 181 N CA -0.409 52.646 53.050 0.008 0.000 0.921 181 N CB 1.692 40.188 38.487 0.014 0.000 1.136 181 N HN 0.700 nan 8.380 nan 0.000 0.509 182 A N 2.401 125.222 122.820 0.002 0.000 2.216 182 A HA 0.075 4.342 4.320 -0.088 0.000 0.214 182 A C 0.801 178.468 177.584 0.139 0.000 1.160 182 A CA 1.010 53.070 52.037 0.038 0.000 0.725 182 A CB -0.376 18.605 19.000 -0.031 0.000 0.784 182 A HN 0.528 nan 8.150 nan 0.000 0.472 183 V N -3.497 116.509 119.914 0.153 0.000 3.113 183 V HA 0.728 4.795 4.120 -0.088 0.000 0.316 183 V C 0.118 176.267 176.094 0.092 0.000 1.125 183 V CA -0.316 62.073 62.300 0.149 0.000 1.026 183 V CB 1.004 32.934 31.823 0.179 0.000 1.080 183 V HN 0.374 nan 8.190 nan 0.000 0.444 184 T N -0.248 114.367 114.554 0.103 0.000 2.919 184 T HA 0.239 4.536 4.350 -0.088 0.000 0.302 184 T C 0.969 175.662 174.700 -0.012 0.000 1.031 184 T CA 0.423 62.565 62.100 0.070 0.000 1.127 184 T CB 0.930 69.915 68.868 0.195 0.000 0.952 184 T HN 0.861 nan 8.240 nan 0.000 0.540 185 S N 1.401 116.963 115.700 -0.230 0.000 2.489 185 S HA 0.138 4.556 4.470 -0.088 0.000 0.228 185 S C 0.246 174.695 174.600 -0.252 0.000 0.995 185 S CA 0.089 58.109 58.200 -0.301 0.000 0.934 185 S CB -0.469 62.471 63.200 -0.434 0.000 0.771 185 S HN 0.685 nan 8.310 nan 0.000 0.522 186 F N 1.601 121.637 119.950 0.142 0.000 2.443 186 F HA 0.278 4.752 4.527 -0.088 0.000 0.353 186 F C 0.574 176.512 175.800 0.230 0.000 1.101 186 F CA -1.125 56.993 58.000 0.198 0.000 1.226 186 F CB 0.134 39.261 39.000 0.212 0.000 1.140 186 F HN -0.019 nan 8.300 nan 0.000 0.557 187 L N 4.201 125.714 121.223 0.484 0.000 2.565 187 L HA 0.052 4.340 4.340 -0.088 0.000 0.275 187 L C -0.212 176.892 176.870 0.390 0.000 1.137 187 L CA 0.313 55.414 54.840 0.435 0.000 0.915 187 L CB -0.159 42.230 42.059 0.551 0.000 1.232 187 L HN 0.788 nan 8.230 nan 0.000 0.473 188 D N 2.605 123.195 120.400 0.317 0.000 2.783 188 D HA 0.143 4.730 4.640 -0.088 0.000 0.306 188 D C 0.504 176.954 176.300 0.250 0.000 1.633 188 D CA 0.224 54.388 54.000 0.273 0.000 0.796 188 D CB 0.290 41.248 40.800 0.263 0.000 1.230 188 D HN 0.450 nan 8.370 nan 0.000 0.441 189 A N 0.717 123.678 122.820 0.234 0.000 2.847 189 A HA -0.270 3.998 4.320 -0.088 0.000 0.263 189 A C 1.808 179.516 177.584 0.206 0.000 1.391 189 A CA 1.350 53.512 52.037 0.208 0.000 0.866 189 A CB -2.608 16.575 19.000 0.304 0.000 1.057 189 A HN 0.959 nan 8.150 nan 0.000 0.673 190 S N -0.494 115.322 115.700 0.193 0.000 2.500 190 S HA -0.056 4.362 4.470 -0.088 0.000 0.239 190 S C 1.664 176.323 174.600 0.099 0.000 0.989 190 S CA 1.271 59.576 58.200 0.175 0.000 0.951 190 S CB -0.839 62.462 63.200 0.169 0.000 0.759 190 S HN 1.788 nan 8.310 nan 0.000 0.523 191 L N -1.238 120.022 121.223 0.062 0.000 2.395 191 L HA 0.250 4.538 4.340 -0.088 0.000 0.218 191 L C 1.854 178.737 176.870 0.021 0.000 1.130 191 L CA 0.465 55.337 54.840 0.053 0.000 0.826 191 L CB -0.316 41.765 42.059 0.038 0.000 0.941 191 L HN 0.160 nan 8.230 nan 0.000 0.451 192 V N -0.570 119.267 119.914 -0.128 0.000 2.436 192 V HA -0.085 3.983 4.120 -0.088 0.000 0.240 192 V C 2.007 177.813 176.094 -0.481 0.000 1.040 192 V CA 1.204 63.280 62.300 -0.373 0.000 1.052 192 V CB -0.495 30.880 31.823 -0.746 0.000 0.707 192 V HN 0.348 nan 8.190 nan 0.000 0.469 193 Y N 0.942 121.227 120.300 -0.026 0.000 2.517 193 Y HA 0.503 4.995 4.550 -0.097 0.000 0.281 193 Y C 1.370 177.272 175.900 0.003 0.000 1.125 193 Y CA 0.481 58.572 58.100 -0.015 0.000 1.283 193 Y CB -0.238 38.213 38.460 -0.015 0.000 1.042 193 Y HN 0.362 nan 8.280 nan 0.000 0.547 194 G N -0.627 108.230 108.800 0.095 0.000 2.612 194 G HA2 -0.126 3.781 3.960 -0.088 0.000 0.686 194 G HA3 -0.126 3.781 3.960 -0.088 0.000 0.686 194 G C 0.243 175.207 174.900 0.107 0.000 1.274 194 G CA -0.236 44.898 45.100 0.055 0.000 0.849 194 G HN -0.014 nan 8.290 nan 0.000 0.595 195 S N 0.071 115.833 115.700 0.103 0.000 2.603 195 S HA 0.313 4.730 4.470 -0.088 0.000 0.232 195 S C 0.441 175.105 174.600 0.107 0.000 1.016 195 S CA 0.548 58.820 58.200 0.121 0.000 0.976 195 S CB 0.350 63.632 63.200 0.137 0.000 0.921 195 S HN 0.564 nan 8.310 nan 0.000 0.516 196 E N 1.412 121.670 120.200 0.098 0.000 2.288 196 E HA 0.396 4.693 4.350 -0.088 0.000 0.268 196 E C -2.766 173.872 176.600 0.064 0.000 0.885 196 E CA -2.374 54.075 56.400 0.082 0.000 0.767 196 E CB 1.583 31.339 29.700 0.094 0.000 1.220 196 E HN -0.040 nan 8.360 nan 0.000 0.427 200 A N -0.460 122.376 122.820 0.025 0.000 1.978 200 A HA -0.177 4.090 4.320 -0.088 0.000 0.220 200 A C 2.271 179.846 177.584 -0.017 0.000 1.170 200 A CA 2.494 54.557 52.037 0.044 0.000 0.636 200 A CB -0.769 18.279 19.000 0.079 0.000 0.810 200 A HN 0.516 nan 8.150 nan 0.000 0.448 201 S N -1.208 114.471 115.700 -0.035 0.000 2.377 201 S HA -0.089 4.328 4.470 -0.088 0.000 0.223 201 S C 2.199 176.767 174.600 -0.053 0.000 1.030 201 S CA 0.868 59.027 58.200 -0.068 0.000 0.970 201 S CB -0.357 62.812 63.200 -0.050 0.000 0.830 201 S HN 0.582 nan 8.310 nan 0.000 0.473 202 R N 0.187 120.671 120.500 -0.027 0.000 2.152 202 R HA -0.018 4.270 4.340 -0.088 0.000 0.232 202 R C 1.592 177.875 176.300 -0.028 0.000 1.117 202 R CA 0.930 57.018 56.100 -0.020 0.000 0.981 202 R CB -0.359 29.939 30.300 -0.003 0.000 0.870 202 R HN 0.351 nan 8.270 nan 0.000 0.451 203 L N 0.421 121.622 121.223 -0.036 0.000 2.313 203 L HA 0.039 4.326 4.340 -0.088 0.000 0.214 203 L C 0.817 177.668 176.870 -0.031 0.000 1.119 203 L CA 1.143 55.959 54.840 -0.039 0.000 0.809 203 L CB -0.433 41.604 42.059 -0.037 0.000 0.933 203 L HN 0.003 nan 8.230 nan 0.000 0.449 204 R N 0.101 120.571 120.500 -0.050 0.000 2.560 204 R HA 0.154 4.441 4.340 -0.088 0.000 0.270 204 R C 0.158 176.436 176.300 -0.036 0.000 1.074 204 R CA -0.541 55.522 56.100 -0.061 0.000 1.140 204 R CB 0.359 30.540 30.300 -0.198 0.000 1.073 204 R HN -0.084 nan 8.270 nan 0.000 0.527 205 N N 2.695 121.392 118.700 -0.005 0.000 2.500 205 N HA 0.096 4.783 4.740 -0.088 0.000 0.236 205 N C -0.156 175.350 175.510 -0.007 0.000 1.022 205 N CA -0.061 52.994 53.050 0.008 0.000 0.935 205 N CB 0.605 39.115 38.487 0.039 0.000 1.147 205 N HN 0.532 nan 8.380 nan 0.000 0.512 206 L N 1.693 122.903 121.223 -0.022 0.000 2.700 206 L HA 0.153 4.440 4.340 -0.088 0.000 0.234 206 L C 1.283 178.147 176.870 -0.010 0.000 1.156 206 L CA 0.008 54.830 54.840 -0.030 0.000 0.946 206 L CB 0.104 42.134 42.059 -0.050 0.000 1.216 206 L HN 0.365 nan 8.230 nan 0.000 0.493 207 S N -1.207 114.496 115.700 0.004 0.000 2.456 207 S HA 0.024 4.441 4.470 -0.088 0.000 0.224 207 S C 1.041 175.650 174.600 0.016 0.000 1.035 207 S CA 0.007 58.213 58.200 0.011 0.000 0.940 207 S CB 0.099 63.309 63.200 0.017 0.000 0.799 207 S HN 0.475 nan 8.310 nan 0.000 0.508 208 S N 1.590 117.304 115.700 0.022 0.000 2.617 208 S HA 0.531 4.949 4.470 -0.088 0.000 0.283 208 S C -2.915 171.701 174.600 0.028 0.000 1.189 208 S CA -1.305 56.912 58.200 0.027 0.000 1.036 208 S CB 1.182 64.404 63.200 0.035 0.000 1.014 208 S HN -0.122 nan 8.310 nan 0.000 0.522 209 P HA 0.383 nan 4.420 nan 0.000 0.243 209 P C -0.103 177.226 177.300 0.047 0.000 1.672 209 P CA 0.071 63.192 63.100 0.035 0.000 1.000 209 P CB -0.226 31.497 31.700 0.039 0.000 1.562 210 L N -1.911 119.342 121.223 0.051 0.000 2.667 210 L HA 0.329 4.616 4.340 -0.088 0.000 0.232 210 L C 1.310 178.228 176.870 0.079 0.000 1.138 210 L CA 0.115 54.990 54.840 0.058 0.000 0.921 210 L CB -0.456 41.630 42.059 0.045 0.000 1.180 210 L HN 0.101 nan 8.230 nan 0.000 0.487 211 G N 1.179 110.040 108.800 0.100 0.000 2.273 211 G HA2 -0.275 3.632 3.960 -0.088 0.000 0.280 211 G HA3 -0.275 3.632 3.960 -0.088 0.000 0.280 211 G C 0.039 175.109 174.900 0.283 0.000 1.047 211 G CA 0.160 45.369 45.100 0.182 0.000 0.869 211 G HN 0.255 nan 8.290 nan 0.000 0.502 212 L N -0.421 120.926 121.223 0.207 0.000 2.387 212 L HA 0.657 4.945 4.340 -0.088 0.000 0.266 212 L C 1.008 178.025 176.870 0.245 0.000 1.059 212 L CA -1.278 53.707 54.840 0.242 0.000 0.801 212 L CB 0.940 43.076 42.059 0.128 0.000 1.223 212 L HN 0.041 nan 8.230 nan 0.000 0.456 213 M N 1.288 121.036 119.600 0.248 0.000 2.314 213 M HA 0.344 4.771 4.480 -0.088 0.000 0.342 213 M C 0.158 176.483 176.300 0.042 0.000 1.171 213 M CA -0.543 54.820 55.300 0.105 0.000 1.098 213 M CB 1.236 33.855 32.600 0.033 0.000 1.559 213 M HN 0.651 nan 8.290 nan 0.000 0.459 214 A N 2.947 125.767 122.820 0.001 0.000 2.498 214 A HA 0.486 4.754 4.320 -0.088 0.000 0.239 214 A C 0.124 177.669 177.584 -0.066 0.000 1.068 214 A CA -0.442 51.584 52.037 -0.018 0.000 0.766 214 A CB 0.038 19.025 19.000 -0.022 0.000 1.003 214 A HN 0.807 nan 8.150 nan 0.000 0.497 215 V N 0.825 120.688 119.914 -0.085 0.000 3.158 215 V HA 0.581 4.649 4.120 -0.088 0.000 0.315 215 V C 0.081 176.033 176.094 -0.237 0.000 1.148 215 V CA -1.184 60.995 62.300 -0.201 0.000 1.042 215 V CB 1.358 33.018 31.823 -0.271 0.000 1.101 215 V HN 0.939 nan 8.190 nan 0.000 0.448 216 N N 0.817 119.283 118.700 -0.388 0.000 2.479 216 N HA 0.208 4.895 4.740 -0.088 0.000 0.257 216 N C 0.569 175.903 175.510 -0.294 0.000 1.232 216 N CA -0.104 52.722 53.050 -0.374 0.000 0.920 216 N CB 0.774 38.968 38.487 -0.488 0.000 1.105 216 N HN 0.751 nan 8.380 nan 0.000 0.444 217 Q N 1.220 120.981 119.800 -0.064 0.000 2.353 217 Q HA 0.044 4.331 4.340 -0.088 0.000 0.240 217 Q C 0.781 176.906 176.000 0.209 0.000 0.868 217 Q CA 0.469 56.358 55.803 0.143 0.000 0.944 217 Q CB 0.212 29.042 28.738 0.154 0.000 1.104 217 Q HN 0.641 nan 8.270 nan 0.000 0.531 218 E N 1.127 121.417 120.200 0.150 0.000 2.274 218 E HA 0.111 4.408 4.350 -0.088 0.000 0.194 218 E C -0.162 176.587 176.600 0.248 0.000 0.996 218 E CA 0.599 57.138 56.400 0.231 0.000 0.840 218 E CB 0.434 30.354 29.700 0.366 0.000 0.772 218 E HN 0.269 nan 8.360 nan 0.000 0.491 219 A N -1.013 121.905 122.820 0.163 0.000 2.604 219 A HA 0.613 4.880 4.320 -0.088 0.000 0.295 219 A C -1.869 175.783 177.584 0.112 0.000 1.067 219 A CA -0.801 51.396 52.037 0.266 0.000 0.683 219 A CB 0.689 19.858 19.000 0.282 0.000 1.281 219 A HN 0.129 nan 8.150 nan 0.000 0.407 220 W N -0.080 121.340 121.300 0.200 0.000 2.975 220 W HA 0.592 5.198 4.660 -0.091 0.000 0.342 220 W C -0.913 175.457 176.519 -0.249 0.000 1.168 220 W CA 0.006 57.295 57.345 -0.093 0.000 1.141 220 W CB 1.805 31.228 29.460 -0.061 0.000 1.445 220 W HN 0.658 nan 8.180 nan 0.000 0.560 221 D N 0.180 120.365 120.400 -0.359 0.000 2.458 221 D HA 0.228 4.815 4.640 -0.088 0.000 0.258 221 D C -0.215 176.047 176.300 -0.064 0.000 1.134 221 D CA -0.217 53.558 54.000 -0.374 0.000 0.915 221 D CB -0.498 39.880 40.800 -0.704 0.000 1.028 221 D HN 0.606 nan 8.370 nan 0.000 0.508 222 H N 1.965 121.100 119.070 0.109 0.000 2.820 222 H HA -0.204 4.298 4.556 -0.089 0.000 0.295 222 H C 1.194 176.622 175.328 0.168 0.000 1.187 222 H CA 0.724 56.857 56.048 0.142 0.000 1.144 222 H CB -0.985 28.907 29.762 0.216 0.000 1.354 222 H HN 0.699 nan 8.280 nan 0.000 0.395 223 G N -0.871 108.067 108.800 0.229 0.000 2.157 223 G HA2 -0.276 3.632 3.960 -0.088 0.000 0.239 223 G HA3 -0.276 3.632 3.960 -0.088 0.000 0.239 223 G C 0.066 175.116 174.900 0.251 0.000 0.982 223 G CA 0.162 45.346 45.100 0.141 0.000 0.650 223 G HN 0.396 nan 8.290 nan 0.000 0.527 224 L N 0.558 121.925 121.223 0.241 0.000 2.334 224 L HA 0.809 5.096 4.340 -0.088 0.000 0.273 224 L C 0.968 177.801 176.870 -0.061 0.000 1.013 224 L CA -0.732 54.162 54.840 0.090 0.000 0.816 224 L CB 1.848 43.827 42.059 -0.134 0.000 1.278 224 L HN 0.272 nan 8.230 nan 0.000 0.431 225 A N 2.339 125.049 122.820 -0.182 0.000 2.425 225 A HA 0.426 4.693 4.320 -0.088 0.000 0.242 225 A C -1.066 176.161 177.584 -0.595 0.000 1.077 225 A CA 0.270 51.952 52.037 -0.591 0.000 0.781 225 A CB 0.106 18.864 19.000 -0.404 0.000 1.020 225 A HN 0.610 nan 8.150 nan 0.000 0.494 226 Y N -0.179 119.755 120.300 -0.610 0.000 2.587 226 Y HA 0.494 4.992 4.550 -0.087 0.000 0.337 226 Y C 0.307 175.830 175.900 -0.628 0.000 1.065 226 Y CA -1.033 56.712 58.100 -0.592 0.000 1.126 226 Y CB 1.559 39.692 38.460 -0.545 0.000 1.279 226 Y HN 0.526 nan 8.280 nan 0.000 0.489 227 L N 4.319 125.178 121.223 -0.606 0.000 2.452 227 L HA 0.243 4.531 4.340 -0.088 0.000 0.267 227 L C -2.126 174.527 176.870 -0.361 0.000 1.188 227 L CA -1.896 52.649 54.840 -0.492 0.000 0.821 227 L CB 0.130 41.849 42.059 -0.567 0.000 1.102 227 L HN 0.283 nan 8.230 nan 0.000 0.470 228 P HA 0.062 nan 4.420 nan 0.000 0.272 228 P C -0.747 176.537 177.300 -0.027 0.000 1.240 228 P CA -0.178 62.815 63.100 -0.179 0.000 0.791 228 P CB 0.450 32.098 31.700 -0.086 0.000 0.978 229 F N 0.244 120.262 119.950 0.114 0.000 2.375 229 F HA 0.262 4.737 4.527 -0.085 0.000 0.313 229 F C 1.491 177.321 175.800 0.050 0.000 1.176 229 F CA 0.061 58.113 58.000 0.086 0.000 1.142 229 F CB -0.170 38.846 39.000 0.026 0.000 1.275 229 F HN 0.246 nan 8.300 nan 0.000 0.544 230 N N 0.769 119.624 118.700 0.258 0.000 2.492 230 N HA 0.145 4.832 4.740 -0.088 0.000 0.289 230 N C 0.515 176.089 175.510 0.107 0.000 1.133 230 N CA -0.191 52.948 53.050 0.148 0.000 0.961 230 N CB 0.985 39.548 38.487 0.127 0.000 1.186 230 N HN 0.450 nan 8.380 nan 0.000 0.493 231 N N 1.078 119.829 118.700 0.085 0.000 2.083 231 N HA -0.045 4.642 4.740 -0.088 0.000 0.190 231 N C -0.398 175.131 175.510 0.033 0.000 1.047 231 N CA 0.987 54.071 53.050 0.057 0.000 0.845 231 N CB -0.238 38.282 38.487 0.053 0.000 1.025 231 N HN 0.517 nan 8.380 nan 0.000 0.428 232 K N 1.719 122.139 120.400 0.033 0.000 2.401 232 K HA -0.162 4.105 4.320 -0.088 0.000 0.267 232 K C 0.681 177.277 176.600 -0.007 0.000 1.140 232 K CA 0.271 56.562 56.287 0.007 0.000 1.199 232 K CB 0.358 32.859 32.500 0.003 0.000 0.822 232 K HN -0.005 nan 8.250 nan 0.000 0.488 233 K N 3.594 123.984 120.400 -0.017 0.000 2.148 233 K HA -0.040 4.227 4.320 -0.088 0.000 0.204 233 K C -1.673 174.911 176.600 -0.026 0.000 1.050 233 K CA 0.753 57.026 56.287 -0.023 0.000 0.942 233 K CB -0.451 32.035 32.500 -0.023 0.000 0.724 233 K HN 0.424 nan 8.250 nan 0.000 0.446 234 P HA 0.055 nan 4.420 nan 0.000 0.256 234 P C -1.185 176.088 177.300 -0.044 0.000 1.688 234 P CA 0.109 63.183 63.100 -0.043 0.000 1.162 234 P CB 0.586 32.241 31.700 -0.074 0.000 1.870 235 S N 3.521 119.210 115.700 -0.018 0.000 2.489 235 S HA 0.333 4.750 4.470 -0.088 0.000 0.277 235 S C -1.441 173.168 174.600 0.016 0.000 1.230 235 S CA -1.689 56.504 58.200 -0.012 0.000 1.053 235 S CB 0.607 63.797 63.200 -0.016 0.000 0.955 235 S HN 0.103 nan 8.310 nan 0.000 0.488 236 P HA 0.106 nan 4.420 nan 0.000 0.222 236 P C 1.070 178.433 177.300 0.105 0.000 1.153 236 P CA 0.574 63.674 63.100 0.000 0.000 0.798 236 P CB -0.025 31.507 31.700 -0.281 0.000 0.796 237 c N -0.295 118.365 118.600 0.100 0.000 2.448 237 c HA -0.017 4.500 4.570 -0.088 0.000 0.280 237 c C 2.439 176.581 174.090 0.085 0.000 1.398 237 c CA 0.649 57.050 56.329 0.120 0.000 1.774 237 c CB -1.442 41.110 42.510 0.069 0.000 1.888 237 c HN 0.342 nan 8.230 nan 0.000 0.519 238 E N -0.051 120.182 120.200 0.055 0.000 2.112 238 E HA -0.129 4.168 4.350 -0.088 0.000 0.190 238 E C 1.777 178.413 176.600 0.060 0.000 0.979 238 E CA 0.819 57.227 56.400 0.014 0.000 0.814 238 E CB -0.242 29.448 29.700 -0.017 0.000 0.762 238 E HN 0.739 nan 8.360 nan 0.000 0.460 239 F N 2.264 122.210 119.950 -0.008 0.000 2.134 239 F HA -0.171 4.303 4.527 -0.088 0.000 0.299 239 F C 2.041 177.858 175.800 0.027 0.000 1.097 239 F CA 1.308 59.324 58.000 0.028 0.000 1.264 239 F CB -0.107 38.954 39.000 0.100 0.000 1.001 239 F HN -0.035 nan 8.300 nan 0.000 0.479 240 I N -0.836 119.830 120.570 0.160 0.000 3.164 240 I HA -0.026 4.092 4.170 -0.088 0.000 0.278 240 I C -0.084 176.027 176.117 -0.010 0.000 1.320 240 I CA 0.932 62.272 61.300 0.067 0.000 1.422 240 I CB -0.900 37.149 38.000 0.082 0.000 1.066 240 I HN 0.275 nan 8.210 nan 0.000 0.503 241 N N 0.424 119.057 118.700 -0.111 0.000 3.547 241 N HA -0.018 4.669 4.740 -0.088 0.000 0.203 241 N C 0.382 175.750 175.510 -0.236 0.000 1.410 241 N CA 0.566 53.483 53.050 -0.222 0.000 0.811 241 N CB 0.444 38.694 38.487 -0.396 0.000 1.665 241 N HN 0.225 nan 8.380 nan 0.000 0.686 242 T N -1.575 112.843 114.554 -0.226 0.000 3.215 242 T HA 0.037 4.335 4.350 -0.088 0.000 0.254 242 T C 1.264 175.853 174.700 -0.185 0.000 1.149 242 T CA 0.936 62.928 62.100 -0.180 0.000 1.042 242 T CB 0.088 68.859 68.868 -0.161 0.000 0.966 242 T HN 0.259 nan 8.240 nan 0.000 0.534 243 T N 1.543 115.955 114.554 -0.237 0.000 2.953 243 T HA 0.322 4.620 4.350 -0.088 0.000 0.247 243 T C 2.480 177.029 174.700 -0.252 0.000 1.029 243 T CA 0.678 62.642 62.100 -0.227 0.000 1.144 243 T CB -0.481 68.240 68.868 -0.246 0.000 0.870 243 T HN 0.519 nan 8.240 nan 0.000 0.446 244 A N 0.966 123.566 122.820 -0.366 0.000 1.930 244 A HA 0.085 4.352 4.320 -0.088 0.000 0.217 244 A C 1.329 178.780 177.584 -0.220 0.000 1.175 244 A CA 1.198 53.026 52.037 -0.349 0.000 0.627 244 A CB -0.497 18.146 19.000 -0.595 0.000 0.815 244 A HN 0.498 nan 8.150 nan 0.000 0.443 245 R N -1.586 118.789 120.500 -0.209 0.000 3.264 245 R HA -0.137 4.150 4.340 -0.088 0.000 0.251 245 R C -1.318 174.863 176.300 -0.198 0.000 0.971 245 R CA 0.476 56.475 56.100 -0.168 0.000 0.658 245 R CB -1.877 28.334 30.300 -0.148 0.000 1.095 245 R HN 0.247 nan 8.270 nan 0.000 0.443 246 V N 2.274 122.082 119.914 -0.177 0.000 2.347 246 V HA 0.412 4.479 4.120 -0.088 0.000 0.280 246 V C -1.425 174.503 176.094 -0.277 0.000 1.021 246 V CA -1.438 60.704 62.300 -0.264 0.000 0.847 246 V CB 1.626 33.400 31.823 -0.081 0.000 0.990 246 V HN 0.201 nan 8.190 nan 0.000 0.444 247 P HA 0.210 nan 4.420 nan 0.000 0.276 247 P C -0.112 177.083 177.300 -0.174 0.000 1.252 247 P CA -0.420 62.511 63.100 -0.282 0.000 0.802 247 P CB 0.884 32.395 31.700 -0.314 0.000 1.035 248 c N 0.871 119.432 118.600 -0.066 0.000 2.745 248 c HA 0.204 4.722 4.570 -0.088 0.000 0.387 248 c C 1.022 175.108 174.090 -0.008 0.000 1.312 248 c CA -0.013 56.278 56.329 -0.063 0.000 2.204 248 c CB -1.382 41.183 42.510 0.092 0.000 2.686 248 c HN 0.398 nan 8.230 nan 0.000 0.705 249 F N 0.919 120.933 119.950 0.106 0.000 2.380 249 F HA 0.513 4.990 4.527 -0.084 0.000 0.325 249 F C 0.289 176.067 175.800 -0.035 0.000 1.136 249 F CA -0.732 57.278 58.000 0.017 0.000 1.171 249 F CB 0.387 39.338 39.000 -0.082 0.000 1.230 249 F HN 0.263 nan 8.300 nan 0.000 0.554 250 L N 2.295 123.609 121.223 0.152 0.000 2.298 250 L HA 0.778 5.065 4.340 -0.088 0.000 0.284 250 L C -0.540 176.262 176.870 -0.114 0.000 1.013 250 L CA -0.028 54.811 54.840 -0.002 0.000 0.824 250 L CB 0.398 42.465 42.059 0.014 0.000 1.221 250 L HN 0.689 nan 8.230 nan 0.000 0.418 251 A N 3.013 125.698 122.820 -0.225 0.000 2.524 251 A HA 0.666 4.933 4.320 -0.088 0.000 0.286 251 A C 0.837 178.234 177.584 -0.312 0.000 1.203 251 A CA -0.138 51.736 52.037 -0.271 0.000 0.736 251 A CB 0.656 19.424 19.000 -0.387 0.000 1.322 251 A HN 0.784 nan 8.150 nan 0.000 0.424 252 G N -1.009 107.658 108.800 -0.221 0.000 2.535 252 G HA2 0.213 4.121 3.960 -0.088 0.000 0.218 252 G HA3 0.213 4.121 3.960 -0.088 0.000 0.218 252 G C 0.064 174.838 174.900 -0.210 0.000 1.122 252 G CA 1.472 46.464 45.100 -0.180 0.000 0.769 252 G HN 0.808 nan 8.290 nan 0.000 0.549 253 D N -2.258 117.986 120.400 -0.260 0.000 2.787 253 D HA 0.430 5.017 4.640 -0.088 0.000 0.246 253 D C 0.459 176.549 176.300 -0.350 0.000 1.150 253 D CA -0.860 52.997 54.000 -0.237 0.000 0.864 253 D CB 1.029 41.785 40.800 -0.074 0.000 1.481 253 D HN -0.087 nan 8.370 nan 0.000 0.509 254 F N 1.584 121.452 119.950 -0.138 0.000 2.546 254 F HA 0.049 4.525 4.527 -0.085 0.000 0.298 254 F C 1.831 177.546 175.800 -0.142 0.000 1.120 254 F CA 0.507 58.447 58.000 -0.100 0.000 1.456 254 F CB 0.072 39.081 39.000 0.014 0.000 1.088 254 F HN 0.278 nan 8.300 nan 0.000 0.572 255 R N -0.139 120.266 120.500 -0.158 0.000 2.317 255 R HA 0.232 4.519 4.340 -0.088 0.000 0.208 255 R C 2.059 178.297 176.300 -0.103 0.000 0.914 255 R CA 0.561 56.567 56.100 -0.158 0.000 1.060 255 R CB -0.573 29.474 30.300 -0.421 0.000 1.015 255 R HN 0.105 nan 8.270 nan 0.000 0.498 256 A N 0.492 123.204 122.820 -0.179 0.000 2.148 256 A HA -0.173 4.094 4.320 -0.088 0.000 0.222 256 A C 1.471 178.998 177.584 -0.095 0.000 1.161 256 A CA 1.779 53.631 52.037 -0.308 0.000 0.662 256 A CB -0.249 18.237 19.000 -0.857 0.000 0.799 256 A HN 0.243 nan 8.150 nan 0.000 0.466 257 S N -1.179 114.486 115.700 -0.059 0.000 2.593 257 S HA 0.088 4.505 4.470 -0.088 0.000 0.236 257 S C 1.372 175.734 174.600 -0.397 0.000 0.991 257 S CA 0.018 58.182 58.200 -0.060 0.000 0.963 257 S CB 0.210 63.450 63.200 0.066 0.000 0.865 257 S HN 0.648 nan 8.310 nan 0.000 0.488 258 E N 2.160 122.049 120.200 -0.518 0.000 2.097 258 E HA -0.199 4.098 4.350 -0.088 0.000 0.196 258 E C 0.313 176.567 176.600 -0.576 0.000 1.000 258 E CA 1.368 57.202 56.400 -0.942 0.000 0.804 258 E CB 0.170 29.626 29.700 -0.406 0.000 0.740 258 E HN 0.713 nan 8.360 nan 0.000 0.454 259 Q N -1.536 118.133 119.800 -0.218 0.000 2.320 259 Q HA 0.287 4.574 4.340 -0.088 0.000 0.272 259 Q C 0.496 176.471 176.000 -0.042 0.000 1.023 259 Q CA -0.277 55.501 55.803 -0.041 0.000 0.855 259 Q CB 0.572 29.373 28.738 0.104 0.000 1.367 259 Q HN 0.014 nan 8.270 nan 0.000 0.406 260 I N 0.972 121.510 120.570 -0.054 0.000 2.290 260 I HA -0.306 3.812 4.170 -0.088 0.000 0.253 260 I C 0.581 176.692 176.117 -0.009 0.000 1.112 260 I CA 1.447 62.720 61.300 -0.044 0.000 1.377 260 I CB 0.183 38.121 38.000 -0.103 0.000 1.060 260 I HN 0.805 nan 8.210 nan 0.000 0.428 261 L N -0.566 120.652 121.223 -0.008 0.000 2.270 261 L HA -0.084 4.204 4.340 -0.088 0.000 0.210 261 L C 1.957 178.841 176.870 0.024 0.000 1.104 261 L CA 1.281 56.125 54.840 0.008 0.000 0.804 261 L CB -0.931 41.132 42.059 0.007 0.000 0.937 261 L HN 0.293 nan 8.230 nan 0.000 0.450 262 L N -0.337 120.901 121.223 0.024 0.000 2.109 262 L HA 0.026 4.314 4.340 -0.088 0.000 0.207 262 L C 2.419 179.380 176.870 0.151 0.000 1.086 262 L CA 1.849 56.720 54.840 0.051 0.000 0.760 262 L CB -0.833 41.254 42.059 0.046 0.000 0.910 262 L HN 0.141 nan 8.230 nan 0.000 0.437 263 A N -1.414 121.480 122.820 0.124 0.000 1.930 263 A HA -0.138 4.129 4.320 -0.088 0.000 0.217 263 A C 2.217 179.857 177.584 0.093 0.000 1.175 263 A CA 1.993 54.123 52.037 0.155 0.000 0.627 263 A CB -1.115 18.024 19.000 0.231 0.000 0.815 263 A HN 0.487 nan 8.150 nan 0.000 0.443 264 T N 0.447 115.041 114.554 0.067 0.000 2.684 264 T HA -0.075 4.222 4.350 -0.088 0.000 0.267 264 T C 2.251 176.976 174.700 0.042 0.000 1.036 264 T CA 1.750 63.871 62.100 0.035 0.000 1.148 264 T CB -0.488 68.397 68.868 0.029 0.000 0.863 264 T HN 0.595 nan 8.240 nan 0.000 0.436 265 A N 1.350 124.211 122.820 0.068 0.000 1.902 265 A HA -0.204 4.064 4.320 -0.088 0.000 0.217 265 A C 2.132 179.723 177.584 0.011 0.000 1.181 265 A CA 1.514 53.599 52.037 0.081 0.000 0.623 265 A CB -0.933 18.097 19.000 0.050 0.000 0.818 265 A HN 0.561 nan 8.150 nan 0.000 0.443 266 H N -0.221 118.825 119.070 -0.039 0.000 2.352 266 H HA -0.110 4.395 4.556 -0.085 0.000 0.299 266 H C 2.323 177.569 175.328 -0.136 0.000 1.097 266 H CA 2.071 58.064 56.048 -0.092 0.000 1.311 266 H CB -0.418 29.281 29.762 -0.106 0.000 1.377 266 H HN 0.500 nan 8.280 nan 0.000 0.504 267 T N 1.389 115.923 114.554 -0.034 0.000 2.720 267 T HA -0.125 4.172 4.350 -0.088 0.000 0.268 267 T C 2.186 176.813 174.700 -0.121 0.000 1.037 267 T CA 0.705 62.721 62.100 -0.139 0.000 1.144 267 T CB -0.302 68.470 68.868 -0.160 0.000 0.864 267 T HN 0.038 nan 8.240 nan 0.000 0.444 268 L N 0.615 121.790 121.223 -0.082 0.000 2.131 268 L HA 0.061 4.348 4.340 -0.088 0.000 0.210 268 L C 2.216 179.013 176.870 -0.122 0.000 1.092 268 L CA 1.352 56.129 54.840 -0.105 0.000 0.759 268 L CB -0.945 41.076 42.059 -0.063 0.000 0.903 268 L HN 0.310 nan 8.230 nan 0.000 0.435 269 L N -2.109 119.063 121.223 -0.086 0.000 2.131 269 L HA -0.134 4.153 4.340 -0.088 0.000 0.206 269 L C 2.359 179.161 176.870 -0.113 0.000 1.087 269 L CA 0.313 55.095 54.840 -0.097 0.000 0.767 269 L CB -0.457 41.553 42.059 -0.082 0.000 0.917 269 L HN 0.217 nan 8.230 nan 0.000 0.441 270 L N 0.074 121.224 121.223 -0.122 0.000 2.046 270 L HA -0.169 4.119 4.340 -0.088 0.000 0.208 270 L C 2.787 179.615 176.870 -0.070 0.000 1.077 270 L CA 1.646 56.416 54.840 -0.116 0.000 0.747 270 L CB -0.336 41.632 42.059 -0.152 0.000 0.896 270 L HN 0.070 nan 8.230 nan 0.000 0.432 271 R N -0.660 119.772 120.500 -0.112 0.000 2.096 271 R HA -0.199 4.088 4.340 -0.088 0.000 0.235 271 R C 2.211 178.443 176.300 -0.114 0.000 1.127 271 R CA 1.393 57.423 56.100 -0.116 0.000 0.968 271 R CB -0.348 29.860 30.300 -0.153 0.000 0.861 271 R HN 0.372 nan 8.270 nan 0.000 0.440 272 E N 0.216 120.333 120.200 -0.139 0.000 2.110 272 E HA -0.215 4.082 4.350 -0.088 0.000 0.193 272 E C 1.722 178.249 176.600 -0.122 0.000 0.988 272 E CA 1.590 57.882 56.400 -0.179 0.000 0.804 272 E CB -0.158 29.381 29.700 -0.270 0.000 0.745 272 E HN 0.425 nan 8.360 nan 0.000 0.458 273 H N -0.153 118.848 119.070 -0.115 0.000 2.321 273 H HA -0.019 4.486 4.556 -0.086 0.000 0.300 273 H C 1.658 176.964 175.328 -0.036 0.000 1.087 273 H CA 2.191 58.212 56.048 -0.044 0.000 1.319 273 H CB -0.152 29.623 29.762 0.021 0.000 1.379 273 H HN 0.113 nan 8.280 nan 0.000 0.501 274 N N 0.236 118.915 118.700 -0.034 0.000 2.166 274 N HA -0.125 4.562 4.740 -0.088 0.000 0.186 274 N C 2.009 177.445 175.510 -0.123 0.000 1.019 274 N CA 0.973 53.987 53.050 -0.060 0.000 0.856 274 N CB -0.326 38.176 38.487 0.025 0.000 0.993 274 N HN 0.375 nan 8.380 nan 0.000 0.426 275 R N 0.172 120.596 120.500 -0.126 0.000 2.075 275 R HA -0.025 4.262 4.340 -0.088 0.000 0.232 275 R C 1.438 177.638 176.300 -0.167 0.000 1.126 275 R CA 0.845 56.867 56.100 -0.131 0.000 0.963 275 R CB -0.157 30.059 30.300 -0.139 0.000 0.858 275 R HN 0.078 nan 8.270 nan 0.000 0.435 276 L N 0.526 121.617 121.223 -0.220 0.000 2.131 276 L HA -0.071 4.217 4.340 -0.088 0.000 0.210 276 L C 2.430 179.165 176.870 -0.226 0.000 1.092 276 L CA 1.809 56.502 54.840 -0.243 0.000 0.759 276 L CB -1.243 40.650 42.059 -0.277 0.000 0.903 276 L HN 0.223 nan 8.230 nan 0.000 0.435 277 A N -0.605 122.053 122.820 -0.269 0.000 1.873 277 A HA -0.189 4.078 4.320 -0.088 0.000 0.215 277 A C 2.479 180.006 177.584 -0.095 0.000 1.186 277 A CA 1.272 53.200 52.037 -0.183 0.000 0.616 277 A CB -0.373 18.503 19.000 -0.207 0.000 0.823 277 A HN 0.322 nan 8.150 nan 0.000 0.442 278 R N -0.373 120.072 120.500 -0.091 0.000 2.081 278 R HA -0.104 4.184 4.340 -0.088 0.000 0.235 278 R C 1.977 178.235 176.300 -0.069 0.000 1.131 278 R CA 1.398 57.462 56.100 -0.061 0.000 0.960 278 R CB -0.281 29.988 30.300 -0.051 0.000 0.856 278 R HN 0.516 nan 8.270 nan 0.000 0.436 279 E N 0.757 120.902 120.200 -0.093 0.000 2.204 279 E HA -0.127 4.170 4.350 -0.088 0.000 0.194 279 E C 2.090 178.629 176.600 -0.102 0.000 0.989 279 E CA 0.743 57.087 56.400 -0.094 0.000 0.824 279 E CB -0.036 29.597 29.700 -0.111 0.000 0.756 279 E HN 0.372 nan 8.360 nan 0.000 0.477 280 L N 0.721 121.881 121.223 -0.105 0.000 2.156 280 L HA -0.138 4.149 4.340 -0.088 0.000 0.208 280 L C 2.437 179.228 176.870 -0.131 0.000 1.095 280 L CA 0.860 55.636 54.840 -0.107 0.000 0.770 280 L CB -0.144 41.910 42.059 -0.009 0.000 0.914 280 L HN 0.011 nan 8.230 nan 0.000 0.439 281 K N 0.552 120.910 120.400 -0.070 0.000 2.211 281 K HA -0.147 4.120 4.320 -0.088 0.000 0.203 281 K C 1.941 178.492 176.600 -0.081 0.000 1.050 281 K CA 1.350 57.604 56.287 -0.056 0.000 0.945 281 K CB 0.041 32.533 32.500 -0.013 0.000 0.732 281 K HN 0.065 nan 8.250 nan 0.000 0.451 282 K N 0.021 120.372 120.400 -0.081 0.000 2.025 282 K HA -0.028 4.239 4.320 -0.088 0.000 0.207 282 K C 1.966 178.514 176.600 -0.087 0.000 1.049 282 K CA 1.580 57.825 56.287 -0.069 0.000 0.933 282 K CB -0.146 32.318 32.500 -0.061 0.000 0.714 282 K HN 0.131 nan 8.250 nan 0.000 0.438 283 L N 0.802 121.949 121.223 -0.128 0.000 2.093 283 L HA -0.126 4.162 4.340 -0.088 0.000 0.208 283 L C 0.304 177.049 176.870 -0.208 0.000 1.085 283 L CA 0.770 55.523 54.840 -0.145 0.000 0.755 283 L CB -0.140 41.828 42.059 -0.152 0.000 0.904 283 L HN 0.163 nan 8.230 nan 0.000 0.435 284 N N -0.369 118.110 118.700 -0.369 0.000 2.804 284 N HA 0.197 4.884 4.740 -0.088 0.000 0.251 284 N C -2.143 173.184 175.510 -0.305 0.000 1.250 284 N CA -1.119 51.620 53.050 -0.518 0.000 0.820 284 N CB 1.221 38.778 38.487 -1.549 0.000 1.156 284 N HN -0.092 nan 8.380 nan 0.000 0.512 285 P HA -0.142 nan 4.420 nan 0.000 0.223 285 P C 1.174 178.545 177.300 0.118 0.000 1.144 285 P CA 1.214 64.342 63.100 0.047 0.000 0.783 285 P CB 0.089 31.828 31.700 0.066 0.000 0.771 286 H N -4.169 114.915 119.070 0.023 0.000 2.525 286 H HA 0.020 4.524 4.556 -0.087 0.000 0.275 286 H C 0.338 175.821 175.328 0.258 0.000 0.984 286 H CA -0.225 55.892 56.048 0.116 0.000 1.264 286 H CB -1.096 28.734 29.762 0.114 0.000 1.432 286 H HN 0.041 nan 8.280 nan 0.000 0.549 287 W N 4.913 125.997 121.300 -0.360 0.000 2.257 287 W HA 0.014 4.614 4.660 -0.100 0.000 0.337 287 W C 0.933 177.413 176.519 -0.065 0.000 1.321 287 W CA -0.470 56.751 57.345 -0.206 0.000 1.267 287 W CB -0.020 29.318 29.460 -0.204 0.000 1.187 287 W HN 0.352 nan 8.180 nan 0.000 0.565 288 N N 0.960 119.742 118.700 0.137 0.000 2.405 288 N HA 0.243 4.930 4.740 -0.088 0.000 0.269 288 N C 1.217 176.762 175.510 0.058 0.000 1.249 288 N CA 0.169 53.267 53.050 0.080 0.000 0.974 288 N CB -0.292 38.222 38.487 0.045 0.000 1.204 288 N HN 0.435 nan 8.380 nan 0.000 0.565 289 G N -0.048 108.777 108.800 0.041 0.000 2.529 289 G HA2 -0.323 3.585 3.960 -0.088 0.000 0.219 289 G HA3 -0.323 3.585 3.960 -0.088 0.000 0.219 289 G C 1.205 176.118 174.900 0.022 0.000 1.177 289 G CA 0.769 45.889 45.100 0.033 0.000 0.773 289 G HN 0.638 nan 8.290 nan 0.000 0.573 290 E N 0.451 120.641 120.200 -0.017 0.000 2.038 290 E HA -0.132 4.166 4.350 -0.088 0.000 0.195 290 E C 2.452 179.004 176.600 -0.081 0.000 1.000 290 E CA 1.301 57.677 56.400 -0.040 0.000 0.803 290 E CB -0.289 29.377 29.700 -0.057 0.000 0.750 290 E HN 0.373 nan 8.360 nan 0.000 0.448 291 K N 0.369 120.685 120.400 -0.139 0.000 2.063 291 K HA -0.119 4.148 4.320 -0.088 0.000 0.208 291 K C 2.044 178.507 176.600 -0.229 0.000 1.048 291 K CA 0.717 56.822 56.287 -0.303 0.000 0.928 291 K CB -0.302 31.921 32.500 -0.462 0.000 0.713 291 K HN 0.030 nan 8.250 nan 0.000 0.442 292 L N 0.052 121.271 121.223 -0.007 0.000 2.027 292 L HA -0.156 4.131 4.340 -0.088 0.000 0.206 292 L C 2.193 179.086 176.870 0.037 0.000 1.074 292 L CA 1.714 56.612 54.840 0.097 0.000 0.745 292 L CB -1.333 40.804 42.059 0.130 0.000 0.898 292 L HN 0.286 nan 8.230 nan 0.000 0.433 293 Y N 1.068 121.329 120.300 -0.065 0.000 2.049 293 Y HA -0.303 4.200 4.550 -0.079 0.000 0.277 293 Y C 2.780 178.584 175.900 -0.160 0.000 1.143 293 Y CA 1.819 59.908 58.100 -0.019 0.000 1.115 293 Y CB -0.264 38.161 38.460 -0.058 0.000 0.975 293 Y HN 0.214 nan 8.280 nan 0.000 0.487 294 Q N 0.451 120.030 119.800 -0.368 0.000 2.077 294 Q HA -0.216 4.071 4.340 -0.088 0.000 0.206 294 Q C 2.067 177.708 176.000 -0.600 0.000 0.989 294 Q CA 1.952 57.295 55.803 -0.768 0.000 0.853 294 Q CB -0.499 27.397 28.738 -1.403 0.000 0.907 294 Q HN 0.624 nan 8.270 nan 0.000 0.418 295 E N 0.549 120.525 120.200 -0.373 0.000 2.031 295 E HA -0.115 4.183 4.350 -0.088 0.000 0.193 295 E C 1.986 178.561 176.600 -0.043 0.000 0.994 295 E CA 1.155 57.517 56.400 -0.063 0.000 0.800 295 E CB -0.318 29.443 29.700 0.102 0.000 0.752 295 E HN 0.339 nan 8.360 nan 0.000 0.447 296 A N 1.803 124.553 122.820 -0.116 0.000 1.883 296 A HA -0.259 4.009 4.320 -0.088 0.000 0.217 296 A C 2.256 179.808 177.584 -0.052 0.000 1.186 296 A CA 2.131 54.081 52.037 -0.145 0.000 0.624 296 A CB -0.642 18.142 19.000 -0.359 0.000 0.822 296 A HN 0.218 nan 8.150 nan 0.000 0.444 297 R N 0.019 120.408 120.500 -0.186 0.000 2.094 297 R HA -0.241 4.046 4.340 -0.088 0.000 0.239 297 R C 2.261 178.462 176.300 -0.166 0.000 1.137 297 R CA 2.327 58.171 56.100 -0.426 0.000 0.943 297 R CB -0.394 29.246 30.300 -1.100 0.000 0.850 297 R HN 0.511 nan 8.270 nan 0.000 0.433 298 K N 0.132 120.463 120.400 -0.116 0.000 2.074 298 K HA -0.181 4.087 4.320 -0.088 0.000 0.209 298 K C 2.043 178.817 176.600 0.290 0.000 1.048 298 K CA 2.022 58.354 56.287 0.075 0.000 0.926 298 K CB -0.180 32.394 32.500 0.124 0.000 0.713 298 K HN 0.290 nan 8.250 nan 0.000 0.444 299 I N 0.590 121.304 120.570 0.241 0.000 2.090 299 I HA -0.303 3.814 4.170 -0.088 0.000 0.236 299 I C 2.266 178.480 176.117 0.162 0.000 1.064 299 I CA 0.838 62.258 61.300 0.199 0.000 1.324 299 I CB -0.297 37.686 38.000 -0.027 0.000 1.044 299 I HN 0.198 nan 8.210 nan 0.000 0.399 300 L N 1.085 122.392 121.223 0.141 0.000 2.081 300 L HA -0.161 4.126 4.340 -0.088 0.000 0.212 300 L C 2.284 179.329 176.870 0.291 0.000 1.080 300 L CA 2.187 57.144 54.840 0.196 0.000 0.754 300 L CB -1.214 40.984 42.059 0.232 0.000 0.893 300 L HN 0.271 nan 8.230 nan 0.000 0.433 301 G N -1.482 107.473 108.800 0.257 0.000 2.418 301 G HA2 -0.238 3.670 3.960 -0.088 0.000 0.217 301 G HA3 -0.238 3.670 3.960 -0.088 0.000 0.217 301 G C 1.608 176.640 174.900 0.219 0.000 1.158 301 G CA 0.746 45.995 45.100 0.249 0.000 0.771 301 G HN 0.601 nan 8.290 nan 0.000 0.545 302 A N 0.414 123.359 122.820 0.208 0.000 1.930 302 A HA 0.079 4.346 4.320 -0.088 0.000 0.217 302 A C 2.157 179.663 177.584 -0.130 0.000 1.175 302 A CA 1.542 53.591 52.037 0.020 0.000 0.627 302 A CB -0.554 18.448 19.000 0.004 0.000 0.815 302 A HN 0.444 nan 8.150 nan 0.000 0.443 303 F N 0.849 120.735 119.950 -0.106 0.000 2.095 303 F HA -0.183 4.248 4.527 -0.159 0.000 0.298 303 F C 1.919 177.758 175.800 0.065 0.000 1.104 303 F CA 1.883 59.834 58.000 -0.082 0.000 1.232 303 F CB -0.179 38.809 39.000 -0.020 0.000 0.987 303 F HN 0.184 nan 8.300 nan 0.000 0.475 304 I N 0.159 120.890 120.570 0.268 0.000 2.361 304 I HA -0.290 3.827 4.170 -0.088 0.000 0.251 304 I C 2.216 178.504 176.117 0.285 0.000 1.133 304 I CA 1.346 62.867 61.300 0.368 0.000 1.413 304 I CB -0.627 37.614 38.000 0.402 0.000 1.073 304 I HN 0.343 nan 8.210 nan 0.000 0.424 305 Q N 0.441 120.321 119.800 0.133 0.000 2.123 305 Q HA -0.089 4.199 4.340 -0.088 0.000 0.199 305 Q C 2.371 178.412 176.000 0.069 0.000 0.966 305 Q CA 1.179 57.066 55.803 0.140 0.000 0.845 305 Q CB 0.129 28.741 28.738 -0.211 0.000 0.907 305 Q HN 0.534 nan 8.270 nan 0.000 0.439 306 I N 0.713 121.129 120.570 -0.256 0.000 2.202 306 I HA -0.231 3.887 4.170 -0.088 0.000 0.242 306 I C 2.095 178.120 176.117 -0.154 0.000 1.091 306 I CA 0.840 61.956 61.300 -0.307 0.000 1.368 306 I CB -0.288 37.339 38.000 -0.622 0.000 1.058 306 I HN 0.228 nan 8.210 nan 0.000 0.410 307 I N 0.742 121.129 120.570 -0.305 0.000 2.226 307 I HA -0.226 3.891 4.170 -0.088 0.000 0.245 307 I C 2.614 178.672 176.117 -0.098 0.000 1.100 307 I CA 1.661 62.762 61.300 -0.332 0.000 1.374 307 I CB -1.794 35.753 38.000 -0.754 0.000 1.057 307 I HN 0.235 nan 8.210 nan 0.000 0.413 308 T N 1.134 115.825 114.554 0.229 0.000 2.674 308 T HA -0.145 4.153 4.350 -0.088 0.000 0.265 308 T C 1.756 176.618 174.700 0.270 0.000 1.039 308 T CA 1.585 63.950 62.100 0.442 0.000 1.150 308 T CB -0.321 68.928 68.868 0.635 0.000 0.864 308 T HN 0.098 nan 8.240 nan 0.000 0.427 309 F N 0.571 120.638 119.950 0.196 0.000 2.416 309 F HA 0.279 4.751 4.527 -0.090 0.000 0.296 309 F C 2.517 178.386 175.800 0.114 0.000 1.099 309 F CA 0.322 58.438 58.000 0.193 0.000 1.427 309 F CB -0.139 39.105 39.000 0.406 0.000 1.079 309 F HN -0.058 nan 8.300 nan 0.000 0.536 310 R N 0.025 120.663 120.500 0.231 0.000 2.090 310 R HA -0.041 4.246 4.340 -0.088 0.000 0.219 310 R C 1.101 177.405 176.300 0.007 0.000 1.100 310 R CA 1.451 57.621 56.100 0.116 0.000 0.991 310 R CB 0.007 30.358 30.300 0.085 0.000 0.893 310 R HN 0.114 nan 8.270 nan 0.000 0.443 311 D N -1.082 119.286 120.400 -0.053 0.000 2.394 311 D HA -0.067 4.521 4.640 -0.088 0.000 0.226 311 D C 1.277 177.389 176.300 -0.313 0.000 0.990 311 D CA 0.592 54.508 54.000 -0.139 0.000 0.902 311 D CB -0.175 40.587 40.800 -0.062 0.000 1.038 311 D HN 0.157 nan 8.370 nan 0.000 0.499 312 Y N 1.673 121.686 120.300 -0.479 0.000 2.205 312 Y HA 0.109 4.606 4.550 -0.089 0.000 0.292 312 Y C 2.124 177.895 175.900 -0.215 0.000 1.119 312 Y CA 0.960 58.782 58.100 -0.464 0.000 1.117 312 Y CB -0.398 37.864 38.460 -0.331 0.000 1.037 312 Y HN -0.214 nan 8.280 nan 0.000 0.510 313 L N 0.337 121.339 121.223 -0.368 0.000 2.079 313 L HA -0.154 4.133 4.340 -0.088 0.000 0.210 313 L C -0.667 176.010 176.870 -0.320 0.000 1.081 313 L CA 1.225 55.776 54.840 -0.483 0.000 0.752 313 L CB -1.684 40.037 42.059 -0.563 0.000 0.896 313 L HN 0.219 nan 8.230 nan 0.000 0.433 314 P HA -0.160 nan 4.420 nan 0.000 0.218 314 P C 1.558 178.766 177.300 -0.153 0.000 1.149 314 P CA 1.316 64.332 63.100 -0.140 0.000 0.817 314 P CB -0.054 31.590 31.700 -0.093 0.000 0.785 315 I N -5.350 115.103 120.570 -0.195 0.000 3.735 315 I HA 0.078 4.195 4.170 -0.088 0.000 0.310 315 I C 0.996 177.023 176.117 -0.149 0.000 1.270 315 I CA 0.336 61.525 61.300 -0.185 0.000 1.207 315 I CB -0.167 37.699 38.000 -0.223 0.000 1.013 315 I HN -0.224 nan 8.210 nan 0.000 0.452 316 V N 0.271 120.076 119.914 -0.182 0.000 2.743 316 V HA 0.064 4.131 4.120 -0.088 0.000 0.237 316 V C 1.986 177.981 176.094 -0.164 0.000 1.113 316 V CA 0.531 62.744 62.300 -0.145 0.000 1.141 316 V CB 0.115 31.737 31.823 -0.334 0.000 0.873 316 V HN 0.276 nan 8.190 nan 0.000 0.486 317 L N 0.738 121.863 121.223 -0.164 0.000 2.395 317 L HA 0.311 4.599 4.340 -0.088 0.000 0.218 317 L C 1.692 178.538 176.870 -0.040 0.000 1.130 317 L CA 1.604 56.394 54.840 -0.084 0.000 0.826 317 L CB -1.751 40.284 42.059 -0.039 0.000 0.941 317 L HN 0.510 nan 8.230 nan 0.000 0.451 318 G N 0.138 108.899 108.800 -0.064 0.000 2.596 318 G HA2 -0.415 3.492 3.960 -0.088 0.000 0.295 318 G HA3 -0.415 3.492 3.960 -0.088 0.000 0.295 318 G C 1.008 175.896 174.900 -0.021 0.000 1.240 318 G CA 0.994 46.067 45.100 -0.046 0.000 0.985 318 G HN 0.445 nan 8.290 nan 0.000 0.555 319 S N 0.293 115.986 115.700 -0.011 0.000 2.607 319 S HA 0.151 4.568 4.470 -0.088 0.000 0.224 319 S C 1.427 176.030 174.600 0.006 0.000 0.969 319 S CA 1.593 59.788 58.200 -0.008 0.000 0.927 319 S CB 0.262 63.455 63.200 -0.013 0.000 0.772 319 S HN 0.587 nan 8.310 nan 0.000 0.533 320 E N 0.609 120.838 120.200 0.047 0.000 2.447 320 E HA 0.124 4.421 4.350 -0.088 0.000 0.195 320 E C 1.456 178.145 176.600 0.147 0.000 1.028 320 E CA 0.114 56.580 56.400 0.111 0.000 0.876 320 E CB -0.261 29.598 29.700 0.265 0.000 0.885 320 E HN 0.569 nan 8.360 nan 0.000 0.500 321 M N 1.552 121.208 119.600 0.094 0.000 2.110 321 M HA -0.297 4.130 4.480 -0.088 0.000 0.257 321 M C 1.731 178.080 176.300 0.082 0.000 1.071 321 M CA 2.071 57.425 55.300 0.090 0.000 1.096 321 M CB -0.174 32.441 32.600 0.025 0.000 1.300 321 M HN -0.099 nan 8.290 nan 0.000 0.411 322 Q N -0.683 119.128 119.800 0.019 0.000 2.436 322 Q HA -0.094 4.193 4.340 -0.088 0.000 0.209 322 Q C 1.883 177.833 176.000 -0.083 0.000 0.965 322 Q CA 1.314 57.114 55.803 -0.004 0.000 0.910 322 Q CB -0.395 28.334 28.738 -0.015 0.000 0.980 322 Q HN 0.614 nan 8.270 nan 0.000 0.491 323 K N -0.537 119.746 120.400 -0.195 0.000 2.296 323 K HA -0.084 4.183 4.320 -0.088 0.000 0.200 323 K C 0.589 176.779 176.600 -0.684 0.000 1.048 323 K CA 0.893 56.889 56.287 -0.485 0.000 0.966 323 K CB 0.143 32.253 32.500 -0.650 0.000 0.754 323 K HN 0.317 nan 8.250 nan 0.000 0.466 324 W N -0.069 121.245 121.300 0.023 0.000 3.063 324 W HA 0.345 4.951 4.660 -0.090 0.000 0.246 324 W C -0.012 176.544 176.519 0.063 0.000 1.145 324 W CA -0.635 56.734 57.345 0.040 0.000 1.510 324 W CB 0.827 30.321 29.460 0.056 0.000 0.904 324 W HN -0.235 nan 8.180 nan 0.000 0.679 325 I N 2.091 122.823 120.570 0.271 0.000 2.405 325 I HA 0.293 4.410 4.170 -0.088 0.000 0.280 325 I C -2.403 173.804 176.117 0.150 0.000 1.027 325 I CA -1.943 59.492 61.300 0.225 0.000 1.161 325 I CB 1.079 39.224 38.000 0.241 0.000 1.300 325 I HN -0.534 nan 8.210 nan 0.000 0.463 326 P HA 0.308 nan 4.420 nan 0.000 0.276 326 P C -2.411 174.959 177.300 0.117 0.000 1.261 326 P CA -1.262 61.887 63.100 0.081 0.000 0.800 326 P CB -0.026 31.705 31.700 0.052 0.000 1.066 327 P HA 0.012 nan 4.420 nan 0.000 0.269 327 P C -0.745 176.648 177.300 0.155 0.000 1.215 327 P CA 0.051 63.235 63.100 0.140 0.000 0.780 327 P CB 0.027 31.789 31.700 0.102 0.000 0.898 328 Y N 2.228 122.554 120.300 0.045 0.000 2.650 328 Y HA -0.038 4.462 4.550 -0.082 0.000 0.331 328 Y C 1.279 177.175 175.900 -0.006 0.000 1.165 328 Y CA 0.727 58.826 58.100 -0.002 0.000 1.473 328 Y CB 0.334 38.801 38.460 0.011 0.000 1.224 328 Y HN 0.354 nan 8.280 nan 0.000 0.533 329 Q N 4.690 124.227 119.800 -0.438 0.000 2.247 329 Q HA 0.304 4.592 4.340 -0.088 0.000 0.211 329 Q C 0.564 176.211 176.000 -0.588 0.000 0.861 329 Q CA 0.570 56.137 55.803 -0.393 0.000 0.949 329 Q CB 0.803 29.410 28.738 -0.218 0.000 1.115 329 Q HN 1.002 nan 8.270 nan 0.000 0.507 330 G N 1.135 109.196 108.800 -1.232 0.000 2.459 330 G HA2 -0.198 3.709 3.960 -0.088 0.000 0.685 330 G HA3 -0.198 3.709 3.960 -0.088 0.000 0.685 330 G C -1.375 173.316 174.900 -0.349 0.000 1.303 330 G CA -0.943 43.678 45.100 -0.799 0.000 0.907 330 G HN 0.121 nan 8.290 nan 0.000 0.632 331 Y N 1.526 121.757 120.300 -0.117 0.000 2.702 331 Y HA 0.491 4.989 4.550 -0.086 0.000 0.336 331 Y C 0.358 176.231 175.900 -0.045 0.000 1.235 331 Y CA -0.006 58.099 58.100 0.008 0.000 1.492 331 Y CB 0.932 39.408 38.460 0.026 0.000 1.308 331 Y HN 0.745 nan 8.280 nan 0.000 0.589 332 N N 4.690 123.063 118.700 -0.545 0.000 2.576 332 N HA 0.103 4.791 4.740 -0.088 0.000 0.269 332 N C -0.337 174.739 175.510 -0.723 0.000 1.058 332 N CA -0.375 52.362 53.050 -0.522 0.000 0.860 332 N CB 0.101 38.454 38.487 -0.223 0.000 1.249 332 N HN 0.863 nan 8.380 nan 0.000 0.525 333 N N 0.864 119.073 118.700 -0.818 0.000 2.571 333 N HA -0.059 4.628 4.740 -0.088 0.000 0.189 333 N C 0.307 175.727 175.510 -0.150 0.000 1.154 333 N CA 0.033 52.789 53.050 -0.489 0.000 0.907 333 N CB 0.268 38.587 38.487 -0.280 0.000 0.977 333 N HN 0.135 nan 8.380 nan 0.000 0.449 334 S N 0.158 115.771 115.700 -0.145 0.000 2.501 334 S HA 0.100 4.517 4.470 -0.088 0.000 0.220 334 S C 0.626 175.225 174.600 -0.002 0.000 0.997 334 S CA -0.245 57.925 58.200 -0.051 0.000 0.919 334 S CB 0.289 63.453 63.200 -0.060 0.000 0.778 334 S HN 0.128 nan 8.310 nan 0.000 0.523 335 V N 3.133 123.044 119.914 -0.006 0.000 2.555 335 V HA 0.150 4.217 4.120 -0.088 0.000 0.286 335 V C 0.079 176.248 176.094 0.125 0.000 1.044 335 V CA -0.673 61.660 62.300 0.054 0.000 1.026 335 V CB 1.150 33.004 31.823 0.052 0.000 0.981 335 V HN 0.183 nan 8.190 nan 0.000 0.480 336 D N 7.553 128.039 120.400 0.142 0.000 2.352 336 D HA 0.193 4.780 4.640 -0.088 0.000 0.245 336 D C -1.130 175.278 176.300 0.181 0.000 1.224 336 D CA -2.007 52.107 54.000 0.190 0.000 0.879 336 D CB 1.494 42.429 40.800 0.225 0.000 1.057 336 D HN 0.286 nan 8.370 nan 0.000 0.491 337 P HA -0.044 nan 4.420 nan 0.000 0.236 337 P C 0.122 177.399 177.300 -0.038 0.000 1.177 337 P CA 0.065 63.235 63.100 0.117 0.000 0.773 337 P CB 0.385 32.236 31.700 0.251 0.000 0.878 338 R N 0.440 120.935 120.500 -0.008 0.000 2.640 338 R HA 0.132 4.419 4.340 -0.088 0.000 0.270 338 R C 0.645 176.892 176.300 -0.088 0.000 1.024 338 R CA -0.285 55.775 56.100 -0.067 0.000 1.085 338 R CB 0.242 30.547 30.300 0.007 0.000 0.963 338 R HN 0.064 nan 8.270 nan 0.000 0.426 339 I N 2.671 123.135 120.570 -0.178 0.000 2.471 339 I HA -0.027 4.091 4.170 -0.088 0.000 0.286 339 I C 1.121 177.092 176.117 -0.245 0.000 1.079 339 I CA 0.345 61.477 61.300 -0.279 0.000 1.398 339 I CB 0.709 38.568 38.000 -0.235 0.000 1.403 339 I HN 0.707 nan 8.210 nan 0.000 0.530 340 S N 5.557 120.986 115.700 -0.451 0.000 2.614 340 S HA 0.166 4.583 4.470 -0.088 0.000 0.265 340 S C 1.077 175.484 174.600 -0.322 0.000 1.303 340 S CA -0.569 57.272 58.200 -0.599 0.000 1.000 340 S CB 1.388 63.590 63.200 -1.662 0.000 0.935 340 S HN 0.631 nan 8.310 nan 0.000 0.551 341 N N 0.355 118.944 118.700 -0.185 0.000 2.084 341 N HA -0.129 4.558 4.740 -0.088 0.000 0.190 341 N C 1.748 177.258 175.510 0.001 0.000 1.030 341 N CA 1.434 54.500 53.050 0.026 0.000 0.849 341 N CB -0.645 37.954 38.487 0.186 0.000 1.012 341 N HN 0.524 nan 8.380 nan 0.000 0.423 342 V N 1.001 120.832 119.914 -0.138 0.000 2.469 342 V HA -0.205 3.862 4.120 -0.088 0.000 0.251 342 V C 2.076 178.045 176.094 -0.208 0.000 1.064 342 V CA 1.462 63.634 62.300 -0.214 0.000 1.066 342 V CB -0.743 30.573 31.823 -0.845 0.000 0.667 342 V HN 0.284 nan 8.190 nan 0.000 0.461 343 F N 1.936 121.616 119.950 -0.451 0.000 2.126 343 F HA -0.218 4.256 4.527 -0.089 0.000 0.299 343 F C 2.609 178.299 175.800 -0.184 0.000 1.096 343 F CA 2.314 60.111 58.000 -0.338 0.000 1.255 343 F CB -0.733 38.020 39.000 -0.411 0.000 0.997 343 F HN 0.368 nan 8.300 nan 0.000 0.479 344 T N -2.404 112.059 114.554 -0.152 0.000 3.077 344 T HA -0.157 4.140 4.350 -0.088 0.000 0.269 344 T C 1.458 175.796 174.700 -0.603 0.000 1.146 344 T CA 1.293 63.184 62.100 -0.349 0.000 1.091 344 T CB -1.021 67.607 68.868 -0.401 0.000 0.892 344 T HN 0.358 nan 8.240 nan 0.000 0.533 345 F N 0.304 120.173 119.950 -0.136 0.000 2.637 345 F HA 0.563 5.038 4.527 -0.086 0.000 0.284 345 F C 2.686 178.520 175.800 0.057 0.000 1.105 345 F CA -0.071 57.905 58.000 -0.040 0.000 1.356 345 F CB -0.270 38.716 39.000 -0.023 0.000 1.096 345 F HN 0.190 nan 8.300 nan 0.000 0.616 346 A N -0.013 122.842 122.820 0.057 0.000 1.930 346 A HA -0.190 4.077 4.320 -0.088 0.000 0.217 346 A C 1.803 179.488 177.584 0.167 0.000 1.175 346 A CA 1.108 53.170 52.037 0.043 0.000 0.627 346 A CB -1.017 17.909 19.000 -0.122 0.000 0.815 346 A HN 0.355 nan 8.150 nan 0.000 0.443 347 F N 0.898 120.655 119.950 -0.322 0.000 2.771 347 F HA 0.094 4.567 4.527 -0.091 0.000 0.299 347 F C 1.749 177.325 175.800 -0.373 0.000 1.177 347 F CA 0.107 57.916 58.000 -0.318 0.000 1.450 347 F CB -0.361 38.202 39.000 -0.728 0.000 1.114 347 F HN 0.204 nan 8.300 nan 0.000 0.587 348 R N -0.364 120.091 120.500 -0.076 0.000 2.320 348 R HA -0.056 4.232 4.340 -0.088 0.000 0.211 348 R C 1.856 178.113 176.300 -0.073 0.000 0.931 348 R CA 0.325 56.230 56.100 -0.325 0.000 1.071 348 R CB -0.697 29.531 30.300 -0.121 0.000 1.025 348 R HN 0.390 nan 8.270 nan 0.000 0.495 349 F N -0.951 119.046 119.950 0.079 0.000 2.333 349 F HA 0.083 4.556 4.527 -0.090 0.000 0.300 349 F C 1.835 177.679 175.800 0.073 0.000 1.083 349 F CA 0.734 58.786 58.000 0.086 0.000 1.395 349 F CB -0.776 38.260 39.000 0.060 0.000 1.056 349 F HN -0.145 nan 8.300 nan 0.000 0.529 350 G N -0.177 108.055 108.800 -0.946 0.000 2.470 350 G HA2 -0.223 3.684 3.960 -0.088 0.000 0.220 350 G HA3 -0.223 3.684 3.960 -0.088 0.000 0.220 350 G C 1.222 176.047 174.900 -0.125 0.000 1.121 350 G CA 0.929 45.615 45.100 -0.690 0.000 0.766 350 G HN 0.628 nan 8.290 nan 0.000 0.553 351 H N -0.240 118.813 119.070 -0.028 0.000 2.491 351 H HA 0.103 4.606 4.556 -0.088 0.000 0.290 351 H C 2.213 177.646 175.328 0.176 0.000 1.050 351 H CA 0.517 56.624 56.048 0.098 0.000 1.309 351 H CB 0.083 29.951 29.762 0.176 0.000 1.392 351 H HN 0.329 nan 8.280 nan 0.000 0.554 352 M N 0.186 119.963 119.600 0.296 0.000 2.561 352 M HA 0.020 4.447 4.480 -0.088 0.000 0.238 352 M C 0.504 176.936 176.300 0.218 0.000 1.131 352 M CA 0.950 56.403 55.300 0.254 0.000 1.046 352 M CB 0.260 32.985 32.600 0.209 0.000 1.532 352 M HN 0.308 nan 8.290 nan 0.000 0.497 353 E N 0.491 120.810 120.200 0.198 0.000 2.526 353 E HA 0.141 4.438 4.350 -0.088 0.000 0.208 353 E C -0.234 176.469 176.600 0.173 0.000 0.997 353 E CA -0.149 56.368 56.400 0.196 0.000 0.961 353 E CB 1.045 30.858 29.700 0.189 0.000 1.030 353 E HN 0.160 nan 8.360 nan 0.000 0.483 354 V N 4.631 124.646 119.914 0.169 0.000 2.408 354 V HA 0.169 4.237 4.120 -0.088 0.000 0.267 354 V C -1.801 174.395 176.094 0.169 0.000 1.047 354 V CA -1.538 60.854 62.300 0.154 0.000 0.937 354 V CB 0.481 32.394 31.823 0.150 0.000 0.999 354 V HN 0.054 nan 8.190 nan 0.000 0.472 355 P HA 0.170 nan 4.420 nan 0.000 0.277 355 P C 0.672 178.051 177.300 0.133 0.000 1.271 355 P CA -0.368 62.822 63.100 0.150 0.000 0.795 355 P CB 0.984 32.761 31.700 0.129 0.000 1.101 356 S N -1.983 113.793 115.700 0.126 0.000 2.527 356 S HA 0.053 4.470 4.470 -0.088 0.000 0.222 356 S C 0.885 175.521 174.600 0.059 0.000 0.985 356 S CA 0.410 58.669 58.200 0.099 0.000 0.921 356 S CB -1.048 62.210 63.200 0.097 0.000 0.772 356 S HN 0.734 nan 8.310 nan 0.000 0.529 357 T N -1.289 113.297 114.554 0.053 0.000 2.901 357 T HA 0.758 5.056 4.350 -0.088 0.000 0.293 357 T C -0.985 173.724 174.700 0.016 0.000 1.084 357 T CA -0.816 61.296 62.100 0.021 0.000 1.008 357 T CB 1.871 70.756 68.868 0.029 0.000 1.170 357 T HN -0.003 nan 8.240 nan 0.000 0.509 358 V N 1.289 121.197 119.914 -0.011 0.000 2.638 358 V HA 0.669 4.736 4.120 -0.088 0.000 0.306 358 V C -0.286 175.802 176.094 -0.010 0.000 1.052 358 V CA -0.711 61.581 62.300 -0.012 0.000 0.885 358 V CB 2.068 33.864 31.823 -0.046 0.000 0.999 358 V HN 1.122 nan 8.190 nan 0.000 0.424 359 S N 3.318 119.022 115.700 0.007 0.000 2.578 359 S HA 0.764 5.181 4.470 -0.088 0.000 0.301 359 S C -0.514 174.084 174.600 -0.004 0.000 1.091 359 S CA -0.802 57.408 58.200 0.017 0.000 1.032 359 S CB 1.711 64.934 63.200 0.038 0.000 1.064 359 S HN 0.672 nan 8.310 nan 0.000 0.508 360 R N 1.413 121.925 120.500 0.020 0.000 2.437 360 R HA 0.624 4.911 4.340 -0.088 0.000 0.310 360 R C -1.132 175.191 176.300 0.039 0.000 0.955 360 R CA -0.230 55.852 56.100 -0.031 0.000 0.851 360 R CB 0.864 31.171 30.300 0.011 0.000 1.161 360 R HN 0.460 nan 8.270 nan 0.000 0.446 361 L N 2.109 123.278 121.223 -0.090 0.000 2.330 361 L HA 0.525 4.812 4.340 -0.088 0.000 0.271 361 L C -0.042 176.747 176.870 -0.135 0.000 1.013 361 L CA -1.131 53.660 54.840 -0.082 0.000 0.816 361 L CB 1.633 43.572 42.059 -0.199 0.000 1.287 361 L HN 0.658 nan 8.230 nan 0.000 0.435 362 D N -0.314 120.092 120.400 0.011 0.000 2.466 362 D HA 0.036 4.623 4.640 -0.088 0.000 0.262 362 D C 0.717 176.920 176.300 -0.161 0.000 1.177 362 D CA -0.579 53.473 54.000 0.087 0.000 1.035 362 D CB 0.741 41.706 40.800 0.274 0.000 1.105 362 D HN 0.604 nan 8.370 nan 0.000 0.551 363 E N -1.167 118.984 120.200 -0.082 0.000 2.301 363 E HA -0.256 4.042 4.350 -0.088 0.000 0.202 363 E C 0.455 176.982 176.600 -0.121 0.000 1.017 363 E CA 1.344 57.675 56.400 -0.114 0.000 0.831 363 E CB -0.008 29.679 29.700 -0.021 0.000 0.742 363 E HN 0.312 nan 8.360 nan 0.000 0.491 364 N N -1.308 117.327 118.700 -0.107 0.000 2.203 364 N HA 0.064 4.751 4.740 -0.088 0.000 0.207 364 N C -0.895 174.494 175.510 -0.203 0.000 1.130 364 N CA 0.064 53.080 53.050 -0.057 0.000 0.861 364 N CB 0.462 38.968 38.487 0.033 0.000 1.005 364 N HN 0.154 nan 8.380 nan 0.000 0.507 365 Y N -0.535 119.504 120.300 -0.435 0.000 4.134 365 Y HA -0.261 4.234 4.550 -0.090 0.000 0.234 365 Y C -0.123 175.642 175.900 -0.226 0.000 1.200 365 Y CA 0.316 58.131 58.100 -0.474 0.000 1.958 365 Y CB -1.690 36.160 38.460 -1.018 0.000 1.605 365 Y HN 0.097 nan 8.280 nan 0.000 0.690 366 Q N 0.023 119.797 119.800 -0.043 0.000 2.226 366 Q HA 0.433 4.721 4.340 -0.088 0.000 0.256 366 Q C -2.240 173.787 176.000 0.044 0.000 0.962 366 Q CA -2.226 53.588 55.803 0.018 0.000 0.887 366 Q CB 1.041 29.794 28.738 0.024 0.000 1.282 366 Q HN -0.073 nan 8.270 nan 0.000 0.449 367 P HA -0.139 nan 4.420 nan 0.000 0.257 367 P C -0.812 176.556 177.300 0.114 0.000 1.162 367 P CA 0.531 63.677 63.100 0.076 0.000 0.762 367 P CB 0.152 31.879 31.700 0.046 0.000 0.753 368 W N 6.264 127.536 121.300 -0.047 0.000 2.365 368 W HA 0.455 5.065 4.660 -0.084 0.000 0.371 368 W C 0.748 177.251 176.519 -0.027 0.000 1.006 368 W CA 1.328 58.646 57.345 -0.044 0.000 1.528 368 W CB -0.333 29.093 29.460 -0.057 0.000 1.497 368 W HN 0.781 nan 8.180 nan 0.000 0.367 369 G N 5.207 113.807 108.800 -0.333 0.000 2.587 369 G HA2 -0.266 3.641 3.960 -0.088 0.000 0.212 369 G HA3 -0.266 3.641 3.960 -0.088 0.000 0.212 369 G C -2.012 172.801 174.900 -0.144 0.000 1.327 369 G CA -0.426 44.462 45.100 -0.354 0.000 0.898 369 G HN 0.254 nan 8.290 nan 0.000 0.551 370 P HA 0.193 nan 4.420 nan 0.000 0.214 370 P C 0.594 177.882 177.300 -0.020 0.000 1.167 370 P CA 1.230 64.299 63.100 -0.052 0.000 0.882 370 P CB 0.010 31.681 31.700 -0.049 0.000 0.777 371 E N -0.498 119.695 120.200 -0.012 0.000 1.998 371 E HA 0.398 4.695 4.350 -0.088 0.000 0.257 371 E C 0.332 176.955 176.600 0.040 0.000 1.038 371 E CA -0.289 56.118 56.400 0.011 0.000 0.869 371 E CB 0.491 30.200 29.700 0.014 0.000 1.135 371 E HN 0.079 nan 8.360 nan 0.000 0.430 372 A N 3.233 126.084 122.820 0.052 0.000 2.085 372 A HA 0.022 4.289 4.320 -0.088 0.000 0.208 372 A C 0.896 178.518 177.584 0.063 0.000 1.191 372 A CA 0.075 52.172 52.037 0.100 0.000 0.799 372 A CB 0.276 19.344 19.000 0.114 0.000 0.877 372 A HN 0.467 nan 8.150 nan 0.000 0.473 373 E N 0.537 120.759 120.200 0.036 0.000 2.134 373 E HA 0.567 4.864 4.350 -0.088 0.000 0.278 373 E C -1.356 175.242 176.600 -0.003 0.000 0.959 373 E CA -0.361 56.051 56.400 0.020 0.000 0.783 373 E CB 0.537 30.253 29.700 0.027 0.000 1.095 373 E HN 0.372 nan 8.360 nan 0.000 0.399 374 L N 5.514 126.720 121.223 -0.029 0.000 2.354 374 L HA 0.539 4.826 4.340 -0.088 0.000 0.269 374 L C -2.304 174.513 176.870 -0.088 0.000 1.005 374 L CA -2.725 52.073 54.840 -0.069 0.000 0.819 374 L CB 2.069 44.063 42.059 -0.108 0.000 1.311 374 L HN 0.513 nan 8.230 nan 0.000 0.423 375 P HA 0.028 nan 4.420 nan 0.000 0.271 375 P C 0.787 177.960 177.300 -0.211 0.000 1.220 375 P CA -0.287 62.748 63.100 -0.108 0.000 0.768 375 P CB 0.780 32.428 31.700 -0.086 0.000 0.848 376 L N 4.480 125.617 121.223 -0.143 0.000 2.051 376 L HA -0.256 4.031 4.340 -0.088 0.000 0.214 376 L C 2.215 178.719 176.870 -0.609 0.000 1.076 376 L CA 2.270 56.959 54.840 -0.250 0.000 0.758 376 L CB -0.857 41.150 42.059 -0.087 0.000 0.890 376 L HN 0.675 nan 8.230 nan 0.000 0.433 377 H N -1.043 117.723 119.070 -0.506 0.000 2.457 377 H HA -0.137 4.367 4.556 -0.088 0.000 0.297 377 H C 1.642 176.747 175.328 -0.370 0.000 1.092 377 H CA 1.630 57.297 56.048 -0.636 0.000 1.309 377 H CB -0.674 29.116 29.762 0.047 0.000 1.382 377 H HN 0.486 nan 8.280 nan 0.000 0.535 378 T N -1.115 112.997 114.554 -0.737 0.000 3.194 378 T HA 0.171 4.469 4.350 -0.088 0.000 0.251 378 T C 1.628 176.157 174.700 -0.287 0.000 1.132 378 T CA -0.021 61.815 62.100 -0.440 0.000 1.028 378 T CB -0.346 68.268 68.868 -0.423 0.000 0.976 378 T HN 0.366 nan 8.240 nan 0.000 0.535 379 L N -0.407 120.579 121.223 -0.395 0.000 2.766 379 L HA 0.449 4.737 4.340 -0.088 0.000 0.242 379 L C -0.335 176.446 176.870 -0.147 0.000 1.136 379 L CA -0.566 54.103 54.840 -0.284 0.000 0.933 379 L CB 0.055 41.949 42.059 -0.276 0.000 1.241 379 L HN 0.177 nan 8.230 nan 0.000 0.522 380 F N 0.558 120.519 119.950 0.018 0.000 2.504 380 F HA 0.186 4.659 4.527 -0.089 0.000 0.369 380 F C 0.714 176.528 175.800 0.022 0.000 1.082 380 F CA -0.776 57.217 58.000 -0.011 0.000 1.216 380 F CB -0.426 38.680 39.000 0.177 0.000 1.108 380 F HN -0.043 nan 8.300 nan 0.000 0.554 381 F N 0.661 120.704 119.950 0.155 0.000 3.091 381 F HA -0.315 4.160 4.527 -0.087 0.000 0.288 381 F C 0.543 176.333 175.800 -0.017 0.000 0.907 381 F CA 0.216 58.243 58.000 0.046 0.000 1.028 381 F CB -1.367 37.660 39.000 0.044 0.000 1.022 381 F HN 0.500 nan 8.300 nan 0.000 0.665 382 N N 0.734 119.446 118.700 0.020 0.000 2.527 382 N HA 0.262 4.949 4.740 -0.088 0.000 0.236 382 N C 0.940 176.360 175.510 -0.150 0.000 0.999 382 N CA 0.665 53.666 53.050 -0.082 0.000 0.935 382 N CB 1.041 39.393 38.487 -0.225 0.000 1.132 382 N HN 0.276 nan 8.380 nan 0.000 0.511 383 T N -0.252 114.232 114.554 -0.116 0.000 2.990 383 T HA 0.024 4.321 4.350 -0.088 0.000 0.249 383 T C 1.807 176.449 174.700 -0.098 0.000 1.039 383 T CA -0.381 61.592 62.100 -0.212 0.000 1.036 383 T CB -0.302 68.266 68.868 -0.500 0.000 0.994 383 T HN 0.642 nan 8.240 nan 0.000 0.489 384 W N 2.331 123.565 121.300 -0.111 0.000 2.402 384 W HA 0.081 4.689 4.660 -0.086 0.000 0.286 384 W C 1.446 177.945 176.519 -0.034 0.000 1.221 384 W CA -0.013 57.288 57.345 -0.073 0.000 1.257 384 W CB -0.684 28.734 29.460 -0.070 0.000 1.120 384 W HN 0.056 nan 8.180 nan 0.000 0.551 385 R N 1.029 121.114 120.500 -0.692 0.000 2.189 385 R HA -0.045 4.243 4.340 -0.088 0.000 0.223 385 R C 2.027 178.191 176.300 -0.227 0.000 1.092 385 R CA 1.104 56.799 56.100 -0.675 0.000 0.989 385 R CB -0.499 29.315 30.300 -0.811 0.000 0.876 385 R HN 0.420 nan 8.270 nan 0.000 0.457 386 I N 0.129 120.616 120.570 -0.139 0.000 2.270 386 I HA -0.179 3.938 4.170 -0.088 0.000 0.239 386 I C 2.010 178.115 176.117 -0.021 0.000 1.080 386 I CA 0.616 61.884 61.300 -0.053 0.000 1.383 386 I CB -0.146 37.862 38.000 0.014 0.000 1.097 386 I HN -0.056 nan 8.210 nan 0.000 0.420 387 I N 0.828 121.369 120.570 -0.049 0.000 2.226 387 I HA -0.217 3.900 4.170 -0.088 0.000 0.245 387 I C 1.685 177.878 176.117 0.126 0.000 1.100 387 I CA 1.670 62.950 61.300 -0.033 0.000 1.374 387 I CB -1.059 36.953 38.000 0.019 0.000 1.057 387 I HN 0.155 nan 8.210 nan 0.000 0.413 388 K N 0.006 120.525 120.400 0.199 0.000 2.399 388 K HA 0.081 4.349 4.320 -0.088 0.000 0.204 388 K C -0.178 176.589 176.600 0.278 0.000 1.023 388 K CA 0.205 56.645 56.287 0.254 0.000 1.127 388 K CB 0.229 32.930 32.500 0.335 0.000 0.856 388 K HN 0.001 nan 8.250 nan 0.000 0.514 389 D N -0.927 119.608 120.400 0.225 0.000 3.216 389 D HA 0.243 4.831 4.640 -0.088 0.000 0.348 389 D C 0.330 176.801 176.300 0.285 0.000 1.407 389 D CA 0.490 54.666 54.000 0.293 0.000 0.744 389 D CB 0.413 41.349 40.800 0.227 0.000 1.264 389 D HN 0.149 nan 8.370 nan 0.000 0.543 390 G N -0.486 108.437 108.800 0.205 0.000 2.255 390 G HA2 0.221 4.128 3.960 -0.088 0.000 0.196 390 G HA3 0.221 4.128 3.960 -0.088 0.000 0.196 390 G C 0.912 175.714 174.900 -0.163 0.000 0.998 390 G CA 0.305 45.364 45.100 -0.069 0.000 0.656 390 G HN 1.186 nan 8.290 nan 0.000 0.490 391 G N -0.219 108.559 108.800 -0.037 0.000 2.681 391 G HA2 0.046 3.953 3.960 -0.088 0.000 0.220 391 G HA3 0.046 3.953 3.960 -0.088 0.000 0.220 391 G C 0.941 175.815 174.900 -0.043 0.000 1.353 391 G CA 0.489 45.603 45.100 0.024 0.000 0.872 391 G HN 1.673 nan 8.290 nan 0.000 0.557 392 I N -3.062 117.494 120.570 -0.023 0.000 3.427 392 I HA 0.248 4.365 4.170 -0.088 0.000 0.288 392 I C 1.613 177.655 176.117 -0.124 0.000 1.249 392 I CA 1.360 62.623 61.300 -0.061 0.000 1.421 392 I CB -0.144 37.841 38.000 -0.025 0.000 1.086 392 I HN 0.288 nan 8.210 nan 0.000 0.448 393 D N 2.666 122.982 120.400 -0.140 0.000 2.158 393 D HA -0.107 4.481 4.640 -0.088 0.000 0.197 393 D C -0.407 175.742 176.300 -0.250 0.000 0.995 393 D CA 1.543 55.449 54.000 -0.156 0.000 0.846 393 D CB -1.396 39.342 40.800 -0.104 0.000 0.941 393 D HN 0.326 nan 8.370 nan 0.000 0.456 394 P HA -0.069 nan 4.420 nan 0.000 0.215 394 P C 1.729 178.849 177.300 -0.300 0.000 1.157 394 P CA 0.851 63.647 63.100 -0.507 0.000 0.863 394 P CB 0.014 31.157 31.700 -0.928 0.000 0.787 395 L N -1.458 119.623 121.223 -0.238 0.000 2.093 395 L HA -0.120 4.167 4.340 -0.088 0.000 0.208 395 L C 2.384 179.215 176.870 -0.064 0.000 1.085 395 L CA 1.148 55.910 54.840 -0.129 0.000 0.755 395 L CB -1.095 40.901 42.059 -0.105 0.000 0.904 395 L HN -0.163 nan 8.230 nan 0.000 0.435 396 V N -0.181 119.696 119.914 -0.062 0.000 2.407 396 V HA -0.242 3.825 4.120 -0.088 0.000 0.248 396 V C 2.594 178.711 176.094 0.038 0.000 1.055 396 V CA 1.608 63.913 62.300 0.009 0.000 1.049 396 V CB -0.652 31.171 31.823 0.001 0.000 0.662 396 V HN 0.411 nan 8.190 nan 0.000 0.455 397 R N 0.203 120.670 120.500 -0.054 0.000 2.115 397 R HA -0.079 4.208 4.340 -0.088 0.000 0.230 397 R C 2.443 178.805 176.300 0.104 0.000 1.111 397 R CA 1.328 57.407 56.100 -0.035 0.000 0.976 397 R CB -0.685 29.303 30.300 -0.519 0.000 0.870 397 R HN 0.591 nan 8.270 nan 0.000 0.445 398 G N 1.055 109.870 108.800 0.025 0.000 2.422 398 G HA2 -0.190 3.717 3.960 -0.088 0.000 0.218 398 G HA3 -0.190 3.717 3.960 -0.088 0.000 0.218 398 G C 1.449 176.415 174.900 0.110 0.000 1.140 398 G CA 0.144 45.284 45.100 0.067 0.000 0.775 398 G HN 0.129 nan 8.290 nan 0.000 0.545 399 L N -0.327 120.957 121.223 0.101 0.000 2.131 399 L HA 0.004 4.291 4.340 -0.088 0.000 0.210 399 L C 2.755 179.706 176.870 0.136 0.000 1.092 399 L CA 0.659 55.565 54.840 0.108 0.000 0.759 399 L CB -0.171 41.951 42.059 0.105 0.000 0.903 399 L HN 0.238 nan 8.230 nan 0.000 0.435 400 L N -1.340 120.005 121.223 0.203 0.000 2.168 400 L HA 0.024 4.311 4.340 -0.088 0.000 0.203 400 L C 2.516 179.573 176.870 0.311 0.000 1.078 400 L CA 0.805 55.792 54.840 0.245 0.000 0.780 400 L CB -0.427 41.857 42.059 0.374 0.000 0.939 400 L HN 0.108 nan 8.230 nan 0.000 0.451 401 A N -1.200 121.838 122.820 0.363 0.000 2.195 401 A HA 0.095 4.362 4.320 -0.088 0.000 0.210 401 A C 1.016 178.726 177.584 0.211 0.000 1.165 401 A CA 0.428 52.660 52.037 0.324 0.000 0.806 401 A CB 0.061 19.253 19.000 0.320 0.000 0.847 401 A HN 0.004 nan 8.150 nan 0.000 0.482 402 K N 0.564 121.068 120.400 0.173 0.000 2.210 402 K HA 0.527 4.794 4.320 -0.088 0.000 0.236 402 K C -0.488 176.194 176.600 0.137 0.000 1.016 402 K CA -0.275 56.094 56.287 0.138 0.000 0.913 402 K CB 0.839 33.408 32.500 0.115 0.000 1.141 402 K HN 0.230 nan 8.250 nan 0.000 0.462 403 K N 0.294 120.770 120.400 0.127 0.000 2.258 403 K HA 0.415 4.682 4.320 -0.088 0.000 0.236 403 K C -0.037 176.654 176.600 0.151 0.000 1.008 403 K CA -0.704 55.663 56.287 0.134 0.000 0.869 403 K CB 1.469 34.037 32.500 0.113 0.000 1.171 403 K HN 0.360 nan 8.250 nan 0.000 0.447 404 S N 0.662 116.475 115.700 0.188 0.000 2.645 404 S HA 0.133 4.551 4.470 -0.088 0.000 0.266 404 S C -0.249 174.463 174.600 0.186 0.000 1.258 404 S CA -0.630 57.703 58.200 0.221 0.000 0.990 404 S CB 0.737 64.151 63.200 0.356 0.000 0.967 404 S HN 0.424 nan 8.310 nan 0.000 0.556 405 K N 1.015 121.528 120.400 0.187 0.000 2.174 405 K HA 0.349 4.616 4.320 -0.088 0.000 0.275 405 K C -0.837 175.863 176.600 0.168 0.000 1.015 405 K CA -0.550 55.834 56.287 0.162 0.000 0.933 405 K CB 0.450 33.053 32.500 0.171 0.000 1.025 405 K HN 0.397 nan 8.250 nan 0.000 0.463 406 L N 4.534 125.829 121.223 0.121 0.000 2.350 406 L HA 0.255 4.542 4.340 -0.088 0.000 0.275 406 L C -0.048 176.875 176.870 0.088 0.000 1.099 406 L CA -0.285 54.621 54.840 0.109 0.000 0.808 406 L CB 1.232 43.329 42.059 0.064 0.000 1.149 406 L HN 0.745 nan 8.230 nan 0.000 0.442 407 M N 4.596 124.260 119.600 0.108 0.000 2.248 407 M HA 0.166 4.593 4.480 -0.088 0.000 0.337 407 M C -0.761 175.552 176.300 0.021 0.000 1.121 407 M CA 0.681 56.028 55.300 0.079 0.000 1.155 407 M CB 0.099 32.759 32.600 0.100 0.000 1.514 407 M HN 0.722 nan 8.290 nan 0.000 0.452 408 N N 2.185 120.875 118.700 -0.017 0.000 2.331 408 N HA 0.239 4.926 4.740 -0.088 0.000 0.280 408 N C -0.403 175.078 175.510 -0.050 0.000 1.155 408 N CA -0.342 52.680 53.050 -0.047 0.000 0.822 408 N CB 1.718 40.145 38.487 -0.101 0.000 1.619 408 N HN 0.598 nan 8.380 nan 0.000 0.476 409 Q N -0.127 119.648 119.800 -0.042 0.000 2.389 409 Q HA 0.070 4.357 4.340 -0.088 0.000 0.204 409 Q C -0.082 175.897 176.000 -0.034 0.000 0.944 409 Q CA 0.828 56.608 55.803 -0.037 0.000 0.908 409 Q CB 0.515 29.234 28.738 -0.032 0.000 1.002 409 Q HN 0.482 nan 8.270 nan 0.000 0.493 410 D N 0.548 120.918 120.400 -0.050 0.000 2.367 410 D HA 0.049 4.637 4.640 -0.088 0.000 0.207 410 D C -0.168 176.086 176.300 -0.077 0.000 1.034 410 D CA 0.577 54.554 54.000 -0.038 0.000 0.861 410 D CB 0.508 41.289 40.800 -0.031 0.000 0.943 410 D HN 0.108 nan 8.370 nan 0.000 0.515 411 K N 0.483 120.755 120.400 -0.214 0.000 2.579 411 K HA 0.421 4.688 4.320 -0.088 0.000 0.250 411 K C 0.419 176.858 176.600 -0.268 0.000 0.952 411 K CA -0.133 55.799 56.287 -0.593 0.000 0.857 411 K CB 2.617 34.386 32.500 -1.218 0.000 1.123 411 K HN -0.189 nan 8.250 nan 0.000 0.433 412 M N 0.639 120.277 119.600 0.064 0.000 3.058 412 M HA 0.162 4.589 4.480 -0.088 0.000 0.242 412 M C 0.024 176.491 176.300 0.278 0.000 1.512 412 M CA 0.514 55.895 55.300 0.136 0.000 1.274 412 M CB 0.961 33.632 32.600 0.118 0.000 1.179 412 M HN 0.191 nan 8.290 nan 0.000 0.573 413 V N 0.729 120.880 119.914 0.394 0.000 2.487 413 V HA 0.230 4.298 4.120 -0.088 0.000 0.298 413 V C 0.003 176.309 176.094 0.354 0.000 1.028 413 V CA -0.776 61.747 62.300 0.371 0.000 0.860 413 V CB 1.615 33.639 31.823 0.334 0.000 0.991 413 V HN 0.288 nan 8.190 nan 0.000 0.427 414 T N 2.787 117.524 114.554 0.305 0.000 2.932 414 T HA 0.029 4.326 4.350 -0.088 0.000 0.312 414 T C 1.434 176.139 174.700 0.008 0.000 1.071 414 T CA 0.439 62.596 62.100 0.095 0.000 1.128 414 T CB 0.880 69.849 68.868 0.168 0.000 0.984 414 T HN 0.781 nan 8.240 nan 0.000 0.549 415 S N 2.847 118.469 115.700 -0.131 0.000 2.440 415 S HA -0.084 4.333 4.470 -0.088 0.000 0.238 415 S C 1.905 176.533 174.600 0.046 0.000 1.010 415 S CA 0.727 58.891 58.200 -0.059 0.000 0.972 415 S CB -0.183 62.948 63.200 -0.115 0.000 0.774 415 S HN 0.708 nan 8.310 nan 0.000 0.501 416 E N 0.948 121.209 120.200 0.101 0.000 2.204 416 E HA -0.048 4.249 4.350 -0.088 0.000 0.195 416 E C 1.737 178.542 176.600 0.341 0.000 0.990 416 E CA 0.790 57.316 56.400 0.210 0.000 0.821 416 E CB -0.170 29.652 29.700 0.202 0.000 0.750 416 E HN 0.500 nan 8.360 nan 0.000 0.477 417 L N -0.663 120.713 121.223 0.255 0.000 2.470 417 L HA 0.164 4.451 4.340 -0.088 0.000 0.219 417 L C 2.462 179.412 176.870 0.134 0.000 1.071 417 L CA 0.080 55.048 54.840 0.214 0.000 0.850 417 L CB 0.053 42.201 42.059 0.149 0.000 1.040 417 L HN -0.091 nan 8.230 nan 0.000 0.475 418 R N -0.063 120.508 120.500 0.119 0.000 2.275 418 R HA 0.027 4.314 4.340 -0.088 0.000 0.199 418 R C 0.934 177.280 176.300 0.077 0.000 0.989 418 R CA 0.706 56.864 56.100 0.097 0.000 1.016 418 R CB 0.315 30.667 30.300 0.087 0.000 0.918 418 R HN 0.350 nan 8.270 nan 0.000 0.473 419 N N -1.122 117.624 118.700 0.076 0.000 2.028 419 N HA 0.046 4.733 4.740 -0.088 0.000 0.230 419 N C -0.172 175.385 175.510 0.079 0.000 1.354 419 N CA 0.164 53.240 53.050 0.045 0.000 0.855 419 N CB 0.874 39.354 38.487 -0.012 0.000 1.111 419 N HN 0.025 nan 8.380 nan 0.000 0.480 420 K N 0.824 121.314 120.400 0.150 0.000 2.537 420 K HA 0.244 4.511 4.320 -0.088 0.000 0.206 420 K C -0.031 176.869 176.600 0.500 0.000 1.041 420 K CA -0.396 56.033 56.287 0.237 0.000 1.090 420 K CB 1.087 33.596 32.500 0.015 0.000 0.833 420 K HN -0.059 nan 8.250 nan 0.000 0.493 421 L N 1.367 122.804 121.223 0.356 0.000 2.456 421 L HA 0.164 4.451 4.340 -0.088 0.000 0.272 421 L C -0.438 176.572 176.870 0.233 0.000 1.189 421 L CA 0.084 55.014 54.840 0.149 0.000 0.846 421 L CB 0.140 42.181 42.059 -0.030 0.000 1.111 421 L HN 0.039 nan 8.230 nan 0.000 0.475 422 F N 4.698 124.591 119.950 -0.095 0.000 2.411 422 F HA 0.398 4.873 4.527 -0.088 0.000 0.352 422 F C -0.196 175.542 175.800 -0.102 0.000 1.123 422 F CA -0.446 57.527 58.000 -0.045 0.000 1.044 422 F CB 0.746 39.701 39.000 -0.075 0.000 1.135 422 F HN 0.441 nan 8.300 nan 0.000 0.461 423 Q N 8.299 127.711 119.800 -0.646 0.000 2.278 423 Q HA 0.222 4.509 4.340 -0.088 0.000 0.257 423 Q C -1.714 173.840 176.000 -0.744 0.000 0.928 423 Q CA -1.886 53.536 55.803 -0.635 0.000 0.932 423 Q CB 1.785 29.937 28.738 -0.976 0.000 1.221 423 Q HN 0.467 nan 8.270 nan 0.000 0.434 424 P HA -0.179 nan 4.420 nan 0.000 0.218 424 P C 0.597 177.584 177.300 -0.523 0.000 1.146 424 P CA 1.531 64.230 63.100 -0.668 0.000 0.820 424 P CB 0.345 31.682 31.700 -0.604 0.000 0.778 425 T N -2.384 111.884 114.554 -0.477 0.000 3.044 425 T HA 0.064 4.361 4.350 -0.088 0.000 0.250 425 T C 0.918 175.174 174.700 -0.740 0.000 1.081 425 T CA 0.306 62.075 62.100 -0.551 0.000 1.040 425 T CB -0.212 68.317 68.868 -0.565 0.000 0.962 425 T HN 0.308 nan 8.240 nan 0.000 0.506 426 H N 0.601 119.397 119.070 -0.458 0.000 2.649 426 H HA 0.455 4.958 4.556 -0.088 0.000 0.337 426 H C 0.462 175.454 175.328 -0.559 0.000 1.282 426 H CA -0.688 55.153 56.048 -0.344 0.000 1.333 426 H CB 1.553 31.276 29.762 -0.065 0.000 1.787 426 H HN 0.007 nan 8.280 nan 0.000 0.632 427 K N 0.671 120.951 120.400 -0.200 0.000 2.358 427 K HA 0.229 4.496 4.320 -0.088 0.000 0.200 427 K C 0.556 177.283 176.600 0.212 0.000 1.030 427 K CA 0.202 56.353 56.287 -0.226 0.000 1.097 427 K CB 0.660 33.163 32.500 0.006 0.000 0.862 427 K HN 0.398 nan 8.250 nan 0.000 0.534 428 I N -1.816 118.846 120.570 0.153 0.000 2.750 428 I HA 0.358 4.475 4.170 -0.088 0.000 0.308 428 I C -0.687 175.669 176.117 0.398 0.000 1.016 428 I CA -1.179 60.319 61.300 0.330 0.000 1.098 428 I CB 1.100 39.202 38.000 0.170 0.000 1.279 428 I HN -0.134 nan 8.210 nan 0.000 0.454 429 H N 2.851 122.183 119.070 0.438 0.000 2.820 429 H HA 0.594 5.097 4.556 -0.088 0.000 0.278 429 H C 0.576 176.041 175.328 0.228 0.000 1.142 429 H CA 0.138 56.458 56.048 0.453 0.000 1.346 429 H CB 1.030 31.052 29.762 0.434 0.000 1.438 429 H HN 0.950 nan 8.280 nan 0.000 0.473 430 G N 2.880 111.828 108.800 0.248 0.000 4.806 430 G HA2 -0.036 3.871 3.960 -0.088 0.000 0.222 430 G HA3 -0.036 3.871 3.960 -0.088 0.000 0.222 430 G C -0.694 174.149 174.900 -0.094 0.000 0.789 430 G CA -0.426 44.705 45.100 0.052 0.000 1.154 430 G HN 0.337 nan 8.290 nan 0.000 0.693 431 F N 0.773 120.751 119.950 0.046 0.000 2.408 431 F HA 0.655 5.130 4.527 -0.087 0.000 0.325 431 F C 0.026 175.841 175.800 0.024 0.000 1.082 431 F CA -0.650 57.356 58.000 0.009 0.000 1.032 431 F CB 1.705 40.666 39.000 -0.065 0.000 1.259 431 F HN -0.043 nan 8.300 nan 0.000 0.503 432 D N 1.975 122.519 120.400 0.241 0.000 2.462 432 D HA 0.148 4.735 4.640 -0.088 0.000 0.245 432 D C 0.540 176.897 176.300 0.096 0.000 1.122 432 D CA -0.343 53.742 54.000 0.142 0.000 0.864 432 D CB 1.318 42.193 40.800 0.125 0.000 1.098 432 D HN 0.392 nan 8.370 nan 0.000 0.541 433 L N 4.668 125.909 121.223 0.030 0.000 2.083 433 L HA -0.016 4.271 4.340 -0.088 0.000 0.209 433 L C 2.000 178.810 176.870 -0.101 0.000 1.083 433 L CA 2.243 57.038 54.840 -0.076 0.000 0.752 433 L CB -0.566 41.382 42.059 -0.185 0.000 0.899 433 L HN 0.508 nan 8.230 nan 0.000 0.433 434 A N -0.604 122.212 122.820 -0.008 0.000 1.877 434 A HA -0.100 4.168 4.320 -0.088 0.000 0.216 434 A C 2.461 180.013 177.584 -0.053 0.000 1.186 434 A CA 1.819 53.852 52.037 -0.007 0.000 0.620 434 A CB -1.181 17.985 19.000 0.277 0.000 0.822 434 A HN 0.531 nan 8.150 nan 0.000 0.443 435 A N -0.188 122.656 122.820 0.039 0.000 1.902 435 A HA -0.086 4.182 4.320 -0.088 0.000 0.217 435 A C 2.140 179.719 177.584 -0.008 0.000 1.181 435 A CA 1.533 53.590 52.037 0.033 0.000 0.623 435 A CB -0.622 18.412 19.000 0.056 0.000 0.818 435 A HN 0.500 nan 8.150 nan 0.000 0.443 436 I N -0.091 120.499 120.570 0.033 0.000 2.179 436 I HA -0.323 3.794 4.170 -0.088 0.000 0.242 436 I C 2.333 178.501 176.117 0.085 0.000 1.088 436 I CA 1.726 63.113 61.300 0.145 0.000 1.357 436 I CB -0.593 37.491 38.000 0.140 0.000 1.051 436 I HN 0.466 nan 8.210 nan 0.000 0.409 437 N N 0.625 119.241 118.700 -0.140 0.000 2.061 437 N HA -0.219 4.468 4.740 -0.088 0.000 0.193 437 N C 1.949 177.366 175.510 -0.155 0.000 1.030 437 N CA 1.192 54.055 53.050 -0.311 0.000 0.856 437 N CB -0.134 37.666 38.487 -1.144 0.000 1.023 437 N HN 0.267 nan 8.380 nan 0.000 0.424 438 L N 0.532 121.686 121.223 -0.115 0.000 2.017 438 L HA -0.203 4.084 4.340 -0.088 0.000 0.208 438 L C 2.630 179.506 176.870 0.010 0.000 1.073 438 L CA 1.115 55.980 54.840 0.041 0.000 0.745 438 L CB -0.371 41.762 42.059 0.124 0.000 0.894 438 L HN 0.208 nan 8.230 nan 0.000 0.432 439 Q N 0.113 119.866 119.800 -0.079 0.000 2.124 439 Q HA -0.245 4.043 4.340 -0.088 0.000 0.202 439 Q C 2.199 178.201 176.000 0.004 0.000 0.977 439 Q CA 1.572 57.222 55.803 -0.255 0.000 0.850 439 Q CB -0.044 28.194 28.738 -0.834 0.000 0.901 439 Q HN 0.119 nan 8.270 nan 0.000 0.429 440 R N -0.814 119.831 120.500 0.242 0.000 2.092 440 R HA -0.059 4.228 4.340 -0.088 0.000 0.231 440 R C 2.280 178.788 176.300 0.347 0.000 1.119 440 R CA 1.438 57.864 56.100 0.543 0.000 0.970 440 R CB -1.202 29.453 30.300 0.591 0.000 0.864 440 R HN 0.459 nan 8.270 nan 0.000 0.440 441 C N 0.371 119.627 119.300 -0.072 0.000 2.401 441 C HA -0.116 4.291 4.460 -0.088 0.000 0.276 441 C C 2.495 177.403 174.990 -0.136 0.000 1.233 441 C CA 1.396 60.030 59.018 -0.641 0.000 1.753 441 C CB -0.724 26.780 27.740 -0.393 0.000 2.029 441 C HN 0.520 nan 8.230 nan 0.000 0.478 442 R N -0.089 120.473 120.500 0.103 0.000 2.119 442 R HA -0.064 4.223 4.340 -0.088 0.000 0.222 442 R C 1.919 178.407 176.300 0.313 0.000 1.088 442 R CA 1.460 57.700 56.100 0.235 0.000 0.984 442 R CB -0.482 30.014 30.300 0.327 0.000 0.884 442 R HN 0.547 nan 8.270 nan 0.000 0.447 443 D N 0.457 121.113 120.400 0.427 0.000 2.144 443 D HA -0.176 4.412 4.640 -0.088 0.000 0.199 443 D C 1.288 177.860 176.300 0.453 0.000 0.984 443 D CA 1.289 55.571 54.000 0.471 0.000 0.834 443 D CB -0.022 41.178 40.800 0.667 0.000 0.955 443 D HN 0.368 nan 8.370 nan 0.000 0.465 444 H N -1.113 118.141 119.070 0.305 0.000 2.547 444 H HA 0.217 4.720 4.556 -0.088 0.000 0.266 444 H C 0.959 176.316 175.328 0.048 0.000 0.988 444 H CA 0.353 56.569 56.048 0.281 0.000 1.147 444 H CB 0.211 30.238 29.762 0.441 0.000 1.365 444 H HN 0.257 nan 8.280 nan 0.000 0.589 445 G N 1.893 110.647 108.800 -0.078 0.000 2.295 445 G HA2 -0.274 3.634 3.960 -0.088 0.000 0.287 445 G HA3 -0.274 3.634 3.960 -0.088 0.000 0.287 445 G C 0.247 175.027 174.900 -0.199 0.000 1.055 445 G CA -0.083 44.657 45.100 -0.600 0.000 0.922 445 G HN 0.145 nan 8.290 nan 0.000 0.503 446 M N -0.187 119.411 119.600 -0.004 0.000 2.233 446 M HA 0.245 4.673 4.480 -0.088 0.000 0.350 446 M C -1.727 174.652 176.300 0.131 0.000 1.176 446 M CA -1.944 53.422 55.300 0.111 0.000 1.150 446 M CB 0.147 32.770 32.600 0.039 0.000 1.530 446 M HN -0.026 nan 8.290 nan 0.000 0.459 447 P HA 0.180 nan 4.420 nan 0.000 0.272 447 P C 0.206 177.554 177.300 0.080 0.000 1.230 447 P CA -0.164 62.920 63.100 -0.025 0.000 0.788 447 P CB 0.509 31.983 31.700 -0.377 0.000 0.949 448 G N 0.023 108.822 108.800 -0.001 0.000 2.653 448 G HA2 -0.061 3.846 3.960 -0.088 0.000 0.265 448 G HA3 -0.061 3.846 3.960 -0.088 0.000 0.265 448 G C 0.360 175.370 174.900 0.184 0.000 1.237 448 G CA -0.129 45.018 45.100 0.078 0.000 0.946 448 G HN 0.480 nan 8.290 nan 0.000 0.522 449 Y N 0.211 120.547 120.300 0.060 0.000 2.151 449 Y HA -0.226 4.271 4.550 -0.088 0.000 0.284 449 Y C 2.537 178.491 175.900 0.091 0.000 1.166 449 Y CA 2.504 60.661 58.100 0.095 0.000 1.163 449 Y CB 0.052 38.499 38.460 -0.021 0.000 0.974 449 Y HN 0.413 nan 8.280 nan 0.000 0.511 450 N N -0.606 118.104 118.700 0.017 0.000 2.409 450 N HA -0.104 4.584 4.740 -0.088 0.000 0.179 450 N C 1.892 177.337 175.510 -0.108 0.000 1.032 450 N CA 1.183 54.175 53.050 -0.097 0.000 0.898 450 N CB -0.181 38.300 38.487 -0.011 0.000 0.971 450 N HN 0.321 nan 8.380 nan 0.000 0.441 451 S N -0.256 115.354 115.700 -0.149 0.000 2.368 451 S HA -0.072 4.345 4.470 -0.088 0.000 0.224 451 S C 1.601 176.040 174.600 -0.267 0.000 1.029 451 S CA 0.756 58.791 58.200 -0.276 0.000 0.988 451 S CB -0.269 62.636 63.200 -0.492 0.000 0.838 451 S HN 0.499 nan 8.310 nan 0.000 0.462 452 W N 1.780 123.074 121.300 -0.009 0.000 2.436 452 W HA 0.092 4.700 4.660 -0.086 0.000 0.284 452 W C 2.540 179.075 176.519 0.027 0.000 1.225 452 W CA -0.218 57.146 57.345 0.030 0.000 1.271 452 W CB -0.038 29.414 29.460 -0.013 0.000 1.114 452 W HN 0.070 nan 8.180 nan 0.000 0.559 453 R N 0.185 120.703 120.500 0.029 0.000 2.073 453 R HA -0.079 4.208 4.340 -0.088 0.000 0.234 453 R C 2.367 178.691 176.300 0.041 0.000 1.134 453 R CA 1.582 57.643 56.100 -0.064 0.000 0.952 453 R CB -1.574 28.566 30.300 -0.266 0.000 0.850 453 R HN 0.340 nan 8.270 nan 0.000 0.433 454 G N 0.606 109.422 108.800 0.026 0.000 2.459 454 G HA2 -0.314 3.593 3.960 -0.088 0.000 0.217 454 G HA3 -0.314 3.593 3.960 -0.088 0.000 0.217 454 G C 1.390 176.351 174.900 0.101 0.000 1.183 454 G CA 0.648 45.770 45.100 0.037 0.000 0.776 454 G HN 0.333 nan 8.290 nan 0.000 0.552 455 F N 0.838 120.792 119.950 0.006 0.000 2.236 455 F HA -0.149 4.325 4.527 -0.089 0.000 0.302 455 F C 1.917 177.787 175.800 0.116 0.000 1.073 455 F CA 1.170 59.212 58.000 0.071 0.000 1.336 455 F CB -0.018 39.086 39.000 0.173 0.000 1.040 455 F HN 0.153 nan 8.300 nan 0.000 0.507 456 c N 0.769 119.495 118.600 0.211 0.000 2.688 456 c HA 0.451 4.968 4.570 -0.088 0.000 0.297 456 c C 1.634 175.787 174.090 0.105 0.000 1.308 456 c CA 0.341 56.750 56.329 0.134 0.000 1.726 456 c CB -1.162 41.471 42.510 0.206 0.000 1.982 456 c HN 0.835 nan 8.230 nan 0.000 0.604 457 G N 1.446 110.273 108.800 0.045 0.000 2.225 457 G HA2 -0.247 3.660 3.960 -0.088 0.000 0.267 457 G HA3 -0.247 3.660 3.960 -0.088 0.000 0.267 457 G C -0.155 174.772 174.900 0.044 0.000 1.024 457 G CA 0.238 45.357 45.100 0.033 0.000 0.784 457 G HN 0.567 nan 8.290 nan 0.000 0.507 458 L N 0.686 121.936 121.223 0.045 0.000 2.331 458 L HA 0.622 4.910 4.340 -0.088 0.000 0.275 458 L C 1.342 178.214 176.870 0.004 0.000 1.022 458 L CA -0.580 54.279 54.840 0.031 0.000 0.812 458 L CB 1.759 43.837 42.059 0.032 0.000 1.257 458 L HN 0.368 nan 8.230 nan 0.000 0.435 459 S N 1.272 116.977 115.700 0.008 0.000 2.559 459 S HA 0.056 4.473 4.470 -0.088 0.000 0.282 459 S C -0.288 174.306 174.600 -0.010 0.000 1.336 459 S CA -0.411 57.792 58.200 0.005 0.000 1.037 459 S CB 0.371 63.581 63.200 0.017 0.000 0.853 459 S HN 0.631 nan 8.310 nan 0.000 0.523 460 Q N 2.042 121.841 119.800 -0.002 0.000 2.523 460 Q HA 0.353 4.640 4.340 -0.088 0.000 0.251 460 Q C -2.472 173.549 176.000 0.035 0.000 1.033 460 Q CA -1.970 53.832 55.803 -0.002 0.000 0.746 460 Q CB 1.269 29.999 28.738 -0.013 0.000 1.189 460 Q HN 0.595 nan 8.270 nan 0.000 0.508 461 P HA -0.049 nan 4.420 nan 0.000 0.265 461 P C -0.272 177.066 177.300 0.065 0.000 1.193 461 P CA -0.009 63.133 63.100 0.071 0.000 0.765 461 P CB 1.104 32.863 31.700 0.098 0.000 0.823 462 K N 0.739 121.167 120.400 0.046 0.000 2.374 462 K HA 0.156 4.423 4.320 -0.088 0.000 0.202 462 K C 0.875 177.495 176.600 0.034 0.000 1.040 462 K CA 0.410 56.722 56.287 0.042 0.000 1.085 462 K CB 0.595 33.117 32.500 0.037 0.000 0.873 462 K HN 0.642 nan 8.250 nan 0.000 0.539 463 T N -3.278 111.293 114.554 0.029 0.000 2.865 463 T HA 0.334 4.632 4.350 -0.088 0.000 0.294 463 T C 1.047 175.754 174.700 0.012 0.000 1.119 463 T CA -0.861 61.250 62.100 0.018 0.000 1.007 463 T CB 1.398 70.278 68.868 0.019 0.000 1.225 463 T HN -0.142 nan 8.240 nan 0.000 0.515 464 L N 0.451 121.676 121.223 0.003 0.000 1.990 464 L HA -0.129 4.159 4.340 -0.088 0.000 0.213 464 L C 2.647 179.520 176.870 0.005 0.000 1.072 464 L CA 2.114 56.953 54.840 -0.002 0.000 0.755 464 L CB -0.556 41.501 42.059 -0.004 0.000 0.889 464 L HN 0.853 nan 8.230 nan 0.000 0.432 465 K N -0.152 120.253 120.400 0.008 0.000 2.044 465 K HA -0.173 4.094 4.320 -0.088 0.000 0.210 465 K C 1.863 178.472 176.600 0.015 0.000 1.049 465 K CA 1.734 58.027 56.287 0.011 0.000 0.927 465 K CB -0.818 31.689 32.500 0.011 0.000 0.713 465 K HN 0.486 nan 8.250 nan 0.000 0.443 466 G N 0.371 109.184 108.800 0.020 0.000 2.418 466 G HA2 -0.236 3.672 3.960 -0.088 0.000 0.217 466 G HA3 -0.236 3.672 3.960 -0.088 0.000 0.217 466 G C 1.392 176.314 174.900 0.037 0.000 1.158 466 G CA 0.879 45.996 45.100 0.029 0.000 0.771 466 G HN 0.300 nan 8.290 nan 0.000 0.545 467 L N 0.471 121.713 121.223 0.032 0.000 2.131 467 L HA -0.003 4.285 4.340 -0.088 0.000 0.210 467 L C 2.886 179.764 176.870 0.014 0.000 1.092 467 L CA 1.696 56.553 54.840 0.028 0.000 0.759 467 L CB -0.465 41.593 42.059 -0.002 0.000 0.903 467 L HN 0.324 nan 8.230 nan 0.000 0.435 468 Q N -1.514 118.291 119.800 0.009 0.000 2.119 468 Q HA -0.158 4.129 4.340 -0.088 0.000 0.201 468 Q C 1.894 177.901 176.000 0.012 0.000 0.972 468 Q CA 2.020 57.826 55.803 0.005 0.000 0.847 468 Q CB -0.265 28.475 28.738 0.004 0.000 0.903 468 Q HN 0.511 nan 8.270 nan 0.000 0.433 469 T N 0.375 114.940 114.554 0.019 0.000 2.904 469 T HA -0.063 4.235 4.350 -0.088 0.000 0.267 469 T C 2.001 176.719 174.700 0.030 0.000 1.059 469 T CA 0.849 62.961 62.100 0.021 0.000 1.137 469 T CB -0.025 68.856 68.868 0.022 0.000 0.879 469 T HN 0.029 nan 8.240 nan 0.000 0.467 470 V N 0.981 120.920 119.914 0.043 0.000 2.407 470 V HA 0.009 4.077 4.120 -0.088 0.000 0.245 470 V C 2.095 178.220 176.094 0.052 0.000 1.041 470 V CA 1.136 63.474 62.300 0.063 0.000 1.040 470 V CB -0.328 31.561 31.823 0.111 0.000 0.671 470 V HN 0.321 nan 8.190 nan 0.000 0.455 471 L N -0.524 120.718 121.223 0.031 0.000 2.492 471 L HA 0.172 4.459 4.340 -0.088 0.000 0.223 471 L C 1.281 178.153 176.870 0.003 0.000 1.132 471 L CA 0.771 55.615 54.840 0.007 0.000 0.850 471 L CB -1.093 40.952 42.059 -0.024 0.000 0.966 471 L HN 0.343 nan 8.230 nan 0.000 0.454 472 K N 0.569 120.974 120.400 0.009 0.000 3.035 472 K HA -0.241 4.027 4.320 -0.088 0.000 0.262 472 K C 0.068 176.668 176.600 -0.000 0.000 1.024 472 K CA 0.602 56.892 56.287 0.006 0.000 0.748 472 K CB -1.326 31.178 32.500 0.007 0.000 1.247 472 K HN 0.316 nan 8.250 nan 0.000 0.482 473 N N 0.108 118.806 118.700 -0.004 0.000 2.572 473 N HA 0.158 4.845 4.740 -0.088 0.000 0.287 473 N C 0.132 175.638 175.510 -0.007 0.000 1.136 473 N CA -0.460 52.586 53.050 -0.007 0.000 0.900 473 N CB 1.604 40.083 38.487 -0.013 0.000 1.484 473 N HN -0.067 nan 8.380 nan 0.000 0.526 474 K N 2.514 122.912 120.400 -0.003 0.000 2.002 474 K HA 0.152 4.420 4.320 -0.088 0.000 0.209 474 K C 1.711 178.309 176.600 -0.004 0.000 1.048 474 K CA 1.421 57.707 56.287 -0.002 0.000 0.930 474 K CB 0.008 32.508 32.500 0.000 0.000 0.714 474 K HN 0.600 nan 8.250 nan 0.000 0.438 475 I N 0.199 120.768 120.570 -0.002 0.000 2.202 475 I HA -0.242 3.876 4.170 -0.088 0.000 0.242 475 I C 2.061 178.176 176.117 -0.002 0.000 1.091 475 I CA 0.613 61.913 61.300 -0.001 0.000 1.368 475 I CB -0.190 37.811 38.000 0.002 0.000 1.058 475 I HN 0.168 nan 8.210 nan 0.000 0.410 476 L N 1.161 122.380 121.223 -0.007 0.000 2.083 476 L HA -0.156 4.131 4.340 -0.088 0.000 0.209 476 L C 2.492 179.351 176.870 -0.018 0.000 1.083 476 L CA 2.123 56.956 54.840 -0.012 0.000 0.752 476 L CB -0.844 41.201 42.059 -0.023 0.000 0.899 476 L HN 0.195 nan 8.230 nan 0.000 0.433 477 A N -0.825 121.982 122.820 -0.022 0.000 1.933 477 A HA -0.203 4.064 4.320 -0.088 0.000 0.218 477 A C 2.383 179.958 177.584 -0.015 0.000 1.175 477 A CA 1.692 53.713 52.037 -0.027 0.000 0.628 477 A CB -0.581 18.407 19.000 -0.021 0.000 0.814 477 A HN 0.379 nan 8.150 nan 0.000 0.444 478 K N 0.256 120.651 120.400 -0.008 0.000 2.057 478 K HA -0.082 4.185 4.320 -0.088 0.000 0.206 478 K C 1.889 178.489 176.600 0.000 0.000 1.050 478 K CA 1.649 57.933 56.287 -0.005 0.000 0.935 478 K CB -0.287 32.211 32.500 -0.002 0.000 0.715 478 K HN 0.542 nan 8.250 nan 0.000 0.439 479 K N 0.248 120.651 120.400 0.006 0.000 2.097 479 K HA -0.117 4.150 4.320 -0.088 0.000 0.206 479 K C 2.082 178.704 176.600 0.036 0.000 1.049 479 K CA 0.851 57.148 56.287 0.015 0.000 0.933 479 K CB -0.080 32.432 32.500 0.020 0.000 0.717 479 K HN -0.046 nan 8.250 nan 0.000 0.442 480 L N 0.582 121.832 121.223 0.045 0.000 2.056 480 L HA -0.113 4.174 4.340 -0.088 0.000 0.207 480 L C 2.208 179.155 176.870 0.127 0.000 1.078 480 L CA 1.615 56.522 54.840 0.112 0.000 0.749 480 L CB -0.422 41.639 42.059 0.004 0.000 0.901 480 L HN 0.226 nan 8.230 nan 0.000 0.433 481 M N -1.075 118.544 119.600 0.032 0.000 2.175 481 M HA -0.144 4.283 4.480 -0.088 0.000 0.264 481 M C 1.756 178.038 176.300 -0.029 0.000 1.063 481 M CA 1.227 56.524 55.300 -0.005 0.000 1.119 481 M CB -1.082 31.501 32.600 -0.029 0.000 1.377 481 M HN 0.193 nan 8.290 nan 0.000 0.415 482 D N 0.249 120.637 120.400 -0.020 0.000 2.178 482 D HA -0.054 4.533 4.640 -0.088 0.000 0.202 482 D C 2.215 178.478 176.300 -0.061 0.000 0.974 482 D CA 0.986 54.963 54.000 -0.039 0.000 0.841 482 D CB 0.003 40.789 40.800 -0.024 0.000 0.953 482 D HN 0.320 nan 8.370 nan 0.000 0.478 483 L N -1.080 120.108 121.223 -0.059 0.000 2.249 483 L HA -0.057 4.230 4.340 -0.088 0.000 0.207 483 L C 1.548 178.260 176.870 -0.263 0.000 1.090 483 L CA 0.653 55.392 54.840 -0.168 0.000 0.802 483 L CB 0.081 42.008 42.059 -0.221 0.000 0.947 483 L HN 0.028 nan 8.230 nan 0.000 0.453 484 Y N -0.878 119.363 120.300 -0.098 0.000 2.442 484 Y HA 0.059 4.556 4.550 -0.088 0.000 0.250 484 Y C 0.991 176.727 175.900 -0.272 0.000 1.113 484 Y CA -0.595 57.431 58.100 -0.123 0.000 1.273 484 Y CB 0.469 38.874 38.460 -0.091 0.000 1.138 484 Y HN -0.060 nan 8.280 nan 0.000 0.522 485 K N 0.175 120.440 120.400 -0.225 0.000 3.377 485 K HA -0.268 3.999 4.320 -0.088 0.000 0.314 485 K C 0.150 176.394 176.600 -0.594 0.000 1.246 485 K CA 1.552 57.479 56.287 -0.600 0.000 0.961 485 K CB -2.222 29.431 32.500 -1.412 0.000 1.233 485 K HN 0.417 nan 8.250 nan 0.000 0.428 486 T N -1.912 112.496 114.554 -0.244 0.000 3.559 486 T HA 0.365 4.662 4.350 -0.088 0.000 0.391 486 T C -2.747 171.938 174.700 -0.025 0.000 1.522 486 T CA -0.851 61.198 62.100 -0.086 0.000 1.159 486 T CB 1.831 70.720 68.868 0.036 0.000 1.384 486 T HN -0.254 nan 8.240 nan 0.000 0.475 487 P HA 0.046 nan 4.420 nan 0.000 0.228 487 P C 0.725 178.051 177.300 0.043 0.000 1.151 487 P CA 0.668 63.765 63.100 -0.005 0.000 0.770 487 P CB 0.159 31.896 31.700 0.062 0.000 0.786 488 D N -1.244 119.182 120.400 0.044 0.000 2.269 488 D HA -0.066 4.521 4.640 -0.088 0.000 0.208 488 D C 1.219 177.524 176.300 0.008 0.000 0.963 488 D CA 0.914 54.938 54.000 0.040 0.000 0.864 488 D CB -0.505 40.319 40.800 0.040 0.000 0.936 488 D HN 0.123 nan 8.370 nan 0.000 0.505 489 N N -0.079 118.620 118.700 -0.002 0.000 2.280 489 N HA 0.113 4.801 4.740 -0.088 0.000 0.192 489 N C 0.223 175.652 175.510 -0.135 0.000 1.109 489 N CA -0.077 52.977 53.050 0.007 0.000 0.855 489 N CB 0.531 39.109 38.487 0.150 0.000 0.974 489 N HN 0.222 nan 8.380 nan 0.000 0.482 490 I N 1.993 122.321 120.570 -0.403 0.000 2.664 490 I HA -0.066 4.051 4.170 -0.088 0.000 0.284 490 I C 0.056 175.973 176.117 -0.334 0.000 1.154 490 I CA 0.069 60.847 61.300 -0.870 0.000 1.402 490 I CB 0.157 37.731 38.000 -0.710 0.000 1.395 490 I HN -0.101 nan 8.210 nan 0.000 0.545 491 D N 6.239 126.509 120.400 -0.217 0.000 2.533 491 D HA -0.087 4.501 4.640 -0.088 0.000 0.236 491 D C 1.184 177.523 176.300 0.065 0.000 1.137 491 D CA 0.132 54.161 54.000 0.048 0.000 0.867 491 D CB 1.379 42.292 40.800 0.188 0.000 1.170 491 D HN 0.472 nan 8.370 nan 0.000 0.474 492 I N 3.242 123.892 120.570 0.133 0.000 2.236 492 I HA -0.247 3.871 4.170 -0.088 0.000 0.249 492 I C 1.821 178.022 176.117 0.141 0.000 1.102 492 I CA 1.407 62.811 61.300 0.173 0.000 1.365 492 I CB -0.187 37.885 38.000 0.120 0.000 1.051 492 I HN 0.624 nan 8.210 nan 0.000 0.420 493 W N 0.439 121.740 121.300 0.002 0.000 2.355 493 W HA -0.229 4.378 4.660 -0.089 0.000 0.309 493 W C 2.330 178.887 176.519 0.063 0.000 1.206 493 W CA 1.911 59.290 57.345 0.057 0.000 1.284 493 W CB -0.504 29.011 29.460 0.091 0.000 1.145 493 W HN 0.238 nan 8.180 nan 0.000 0.502 494 I N 0.898 121.422 120.570 -0.077 0.000 2.286 494 I HA 0.036 4.153 4.170 -0.088 0.000 0.245 494 I C 2.506 178.442 176.117 -0.302 0.000 1.104 494 I CA 2.144 63.250 61.300 -0.323 0.000 1.397 494 I CB -1.233 36.748 38.000 -0.033 0.000 1.072 494 I HN 0.072 nan 8.210 nan 0.000 0.417 495 G N -0.192 108.456 108.800 -0.253 0.000 2.421 495 G HA2 -0.213 3.695 3.960 -0.088 0.000 0.216 495 G HA3 -0.213 3.695 3.960 -0.088 0.000 0.216 495 G C 1.727 176.545 174.900 -0.136 0.000 1.171 495 G CA 0.652 45.507 45.100 -0.408 0.000 0.775 495 G HN 0.537 nan 8.290 nan 0.000 0.543 496 G N 0.551 109.371 108.800 0.034 0.000 2.422 496 G HA2 -0.200 3.707 3.960 -0.088 0.000 0.218 496 G HA3 -0.200 3.707 3.960 -0.088 0.000 0.218 496 G C 1.643 176.515 174.900 -0.047 0.000 1.146 496 G CA 1.033 46.176 45.100 0.071 0.000 0.769 496 G HN 0.535 nan 8.290 nan 0.000 0.547 497 N N 0.286 118.874 118.700 -0.187 0.000 2.463 497 N HA 0.204 4.891 4.740 -0.088 0.000 0.181 497 N C 2.072 177.485 175.510 -0.161 0.000 1.078 497 N CA 0.514 53.441 53.050 -0.206 0.000 0.902 497 N CB 0.079 38.316 38.487 -0.417 0.000 0.970 497 N HN 0.315 nan 8.380 nan 0.000 0.451 498 A N 0.429 123.149 122.820 -0.167 0.000 2.208 498 A HA 0.042 4.310 4.320 -0.088 0.000 0.209 498 A C 0.482 178.023 177.584 -0.073 0.000 1.161 498 A CA 0.290 52.248 52.037 -0.131 0.000 0.782 498 A CB 0.066 18.961 19.000 -0.175 0.000 0.816 498 A HN 0.235 nan 8.150 nan 0.000 0.477 499 E N 1.675 121.853 120.200 -0.037 0.000 2.354 499 E HA 0.236 4.534 4.350 -0.088 0.000 0.269 499 E C -2.360 174.238 176.600 -0.003 0.000 1.036 499 E CA -2.103 54.301 56.400 0.006 0.000 0.876 499 E CB 0.626 30.360 29.700 0.057 0.000 1.009 499 E HN 0.288 nan 8.360 nan 0.000 0.416 500 P HA -0.061 nan 4.420 nan 0.000 0.269 500 P C -0.463 176.836 177.300 -0.001 0.000 1.209 500 P CA 0.212 63.312 63.100 -0.001 0.000 0.776 500 P CB 0.594 32.296 31.700 0.003 0.000 0.876 501 M N 1.782 121.378 119.600 -0.007 0.000 2.252 501 M HA 0.048 4.475 4.480 -0.088 0.000 0.333 501 M C 0.858 177.153 176.300 -0.008 0.000 1.111 501 M CA -0.093 55.199 55.300 -0.013 0.000 1.140 501 M CB 0.261 32.853 32.600 -0.013 0.000 1.538 501 M HN 0.201 nan 8.290 nan 0.000 0.448 502 V N 0.011 119.919 119.914 -0.011 0.000 3.133 502 V HA 0.238 4.306 4.120 -0.088 0.000 0.305 502 V C 0.234 176.322 176.094 -0.011 0.000 1.084 502 V CA -0.926 61.374 62.300 -0.001 0.000 1.089 502 V CB 0.572 32.403 31.823 0.013 0.000 1.073 502 V HN 0.836 nan 8.190 nan 0.000 0.477 503 E N 1.791 121.986 120.200 -0.008 0.000 2.465 503 E HA 0.089 4.386 4.350 -0.088 0.000 0.260 503 E C 0.441 177.025 176.600 -0.026 0.000 0.980 503 E CA 0.264 56.654 56.400 -0.016 0.000 0.927 503 E CB 0.093 29.785 29.700 -0.012 0.000 0.934 503 E HN 0.685 nan 8.360 nan 0.000 0.459 504 R N 0.702 121.181 120.500 -0.035 0.000 4.000 504 R HA -0.189 4.099 4.340 -0.088 0.000 0.362 504 R C 0.179 176.439 176.300 -0.067 0.000 1.183 504 R CA 0.892 56.962 56.100 -0.051 0.000 1.011 504 R CB -2.015 28.256 30.300 -0.047 0.000 1.501 504 R HN 0.669 nan 8.270 nan 0.000 0.553 505 G N -0.992 107.774 108.800 -0.057 0.000 3.016 505 G HA2 0.620 4.528 3.960 -0.088 0.000 0.270 505 G HA3 0.620 4.528 3.960 -0.088 0.000 0.270 505 G C 0.336 175.203 174.900 -0.054 0.000 1.352 505 G CA -0.542 44.517 45.100 -0.067 0.000 1.060 505 G HN 0.015 nan 8.290 nan 0.000 0.538 506 R N -0.724 119.748 120.500 -0.047 0.000 2.590 506 R HA 0.273 4.560 4.340 -0.088 0.000 0.410 506 R C -0.186 176.069 176.300 -0.076 0.000 1.010 506 R CA -0.010 56.096 56.100 0.011 0.000 1.155 506 R CB 0.409 30.832 30.300 0.205 0.000 1.455 506 R HN 0.574 nan 8.270 nan 0.000 0.567 507 V N -4.035 115.787 119.914 -0.152 0.000 3.114 507 V HA 0.905 4.972 4.120 -0.088 0.000 0.308 507 V C 0.316 176.349 176.094 -0.102 0.000 1.168 507 V CA -1.000 61.180 62.300 -0.199 0.000 1.015 507 V CB 1.762 33.338 31.823 -0.411 0.000 1.050 507 V HN 0.053 nan 8.190 nan 0.000 0.433 508 G N 0.720 109.480 108.800 -0.067 0.000 2.508 508 G HA2 0.544 4.452 3.960 -0.088 0.000 0.278 508 G HA3 0.544 4.452 3.960 -0.088 0.000 0.278 508 G C -1.833 173.068 174.900 0.001 0.000 1.389 508 G CA -0.800 44.290 45.100 -0.016 0.000 1.050 508 G HN 0.646 nan 8.290 nan 0.000 0.522 509 P HA -0.084 nan 4.420 nan 0.000 0.215 509 P C 2.113 179.451 177.300 0.062 0.000 1.157 509 P CA 0.403 63.550 63.100 0.078 0.000 0.868 509 P CB 0.098 31.850 31.700 0.086 0.000 0.788 510 L N -1.069 120.184 121.223 0.050 0.000 1.976 510 L HA -0.139 4.149 4.340 -0.088 0.000 0.209 510 L C 2.105 178.966 176.870 -0.014 0.000 1.071 510 L CA 1.959 56.824 54.840 0.040 0.000 0.746 510 L CB -1.613 40.485 42.059 0.065 0.000 0.890 510 L HN -0.146 nan 8.230 nan 0.000 0.432 511 L N -0.002 121.202 121.223 -0.032 0.000 2.042 511 L HA -0.148 4.140 4.340 -0.088 0.000 0.210 511 L C 2.692 179.481 176.870 -0.135 0.000 1.076 511 L CA 2.040 56.829 54.840 -0.085 0.000 0.749 511 L CB -1.657 40.336 42.059 -0.111 0.000 0.893 511 L HN 0.389 nan 8.230 nan 0.000 0.432 512 A N -1.653 121.091 122.820 -0.126 0.000 1.940 512 A HA -0.302 3.965 4.320 -0.088 0.000 0.219 512 A C 2.600 179.944 177.584 -0.401 0.000 1.176 512 A CA 1.857 53.809 52.037 -0.142 0.000 0.631 512 A CB -1.386 17.621 19.000 0.011 0.000 0.814 512 A HN 0.610 nan 8.150 nan 0.000 0.446 513 c N -0.450 117.863 118.600 -0.479 0.000 2.462 513 c HA -0.007 4.511 4.570 -0.088 0.000 0.278 513 c C 2.604 176.331 174.090 -0.604 0.000 1.253 513 c CA 1.164 56.873 56.329 -1.034 0.000 1.713 513 c CB -1.543 40.681 42.510 -0.476 0.000 2.049 513 c HN 0.580 nan 8.230 nan 0.000 0.477 514 L N 0.594 121.706 121.223 -0.185 0.000 2.012 514 L HA -0.154 4.134 4.340 -0.088 0.000 0.210 514 L C 2.737 179.670 176.870 0.104 0.000 1.073 514 L CA 1.641 56.508 54.840 0.046 0.000 0.748 514 L CB -0.748 41.289 42.059 -0.036 0.000 0.891 514 L HN 0.422 nan 8.230 nan 0.000 0.431 515 L N -0.523 120.713 121.223 0.021 0.000 2.005 515 L HA -0.120 4.168 4.340 -0.088 0.000 0.207 515 L C 2.755 179.766 176.870 0.235 0.000 1.072 515 L CA 1.436 56.383 54.840 0.179 0.000 0.744 515 L CB -1.266 40.849 42.059 0.094 0.000 0.895 515 L HN 0.312 nan 8.230 nan 0.000 0.433 516 G N -0.168 108.629 108.800 -0.006 0.000 2.476 516 G HA2 -0.269 3.638 3.960 -0.088 0.000 0.218 516 G HA3 -0.269 3.638 3.960 -0.088 0.000 0.218 516 G C 1.722 176.713 174.900 0.152 0.000 1.164 516 G CA 0.674 45.811 45.100 0.061 0.000 0.768 516 G HN 0.250 nan 8.290 nan 0.000 0.560 517 R N -0.326 120.177 120.500 0.006 0.000 2.082 517 R HA -0.125 4.162 4.340 -0.088 0.000 0.234 517 R C 2.684 179.103 176.300 0.198 0.000 1.136 517 R CA 1.706 57.869 56.100 0.104 0.000 0.935 517 R CB -0.596 29.700 30.300 -0.006 0.000 0.842 517 R HN 0.387 nan 8.270 nan 0.000 0.430 518 Q N 0.421 120.388 119.800 0.279 0.000 2.045 518 Q HA -0.182 4.105 4.340 -0.088 0.000 0.206 518 Q C 1.822 177.761 176.000 -0.101 0.000 0.991 518 Q CA 1.948 57.773 55.803 0.036 0.000 0.851 518 Q CB -0.396 28.064 28.738 -0.462 0.000 0.911 518 Q HN 0.230 nan 8.270 nan 0.000 0.418 519 F N 0.550 120.531 119.950 0.052 0.000 2.216 519 F HA -0.158 4.317 4.527 -0.088 0.000 0.300 519 F C 2.478 178.424 175.800 0.243 0.000 1.085 519 F CA 1.518 59.592 58.000 0.122 0.000 1.326 519 F CB -0.450 38.542 39.000 -0.014 0.000 1.027 519 F HN 0.299 nan 8.300 nan 0.000 0.497 520 Q N 0.557 120.565 119.800 0.348 0.000 2.119 520 Q HA -0.200 4.087 4.340 -0.088 0.000 0.201 520 Q C 1.963 178.067 176.000 0.174 0.000 0.972 520 Q CA 1.508 57.473 55.803 0.270 0.000 0.847 520 Q CB -0.183 28.696 28.738 0.236 0.000 0.903 520 Q HN 0.495 nan 8.270 nan 0.000 0.433 521 Q N 0.380 120.273 119.800 0.155 0.000 2.083 521 Q HA -0.081 4.207 4.340 -0.088 0.000 0.198 521 Q C 2.240 178.321 176.000 0.136 0.000 0.969 521 Q CA 1.546 57.425 55.803 0.127 0.000 0.838 521 Q CB -0.161 28.658 28.738 0.135 0.000 0.900 521 Q HN 0.601 nan 8.270 nan 0.000 0.436 522 I N -1.833 118.816 120.570 0.132 0.000 2.830 522 I HA -0.104 4.013 4.170 -0.088 0.000 0.263 522 I C 2.302 178.528 176.117 0.181 0.000 1.230 522 I CA 0.944 62.354 61.300 0.183 0.000 1.480 522 I CB -0.239 37.850 38.000 0.148 0.000 1.095 522 I HN 0.058 nan 8.210 nan 0.000 0.455 523 R N 1.548 122.034 120.500 -0.024 0.000 2.052 523 R HA -0.092 4.196 4.340 -0.088 0.000 0.224 523 R C 1.735 177.834 176.300 -0.335 0.000 1.149 523 R CA 1.645 57.357 56.100 -0.646 0.000 0.962 523 R CB -0.155 29.487 30.300 -1.096 0.000 0.856 523 R HN 0.208 nan 8.270 nan 0.000 0.433 524 D N -0.330 120.021 120.400 -0.082 0.000 2.263 524 D HA -0.077 4.510 4.640 -0.088 0.000 0.208 524 D C 1.225 177.652 176.300 0.212 0.000 0.971 524 D CA 1.423 55.480 54.000 0.096 0.000 0.867 524 D CB -0.120 40.719 40.800 0.065 0.000 0.929 524 D HN 0.541 nan 8.370 nan 0.000 0.492 525 G N -0.575 108.377 108.800 0.253 0.000 3.393 525 G HA2 -0.001 3.906 3.960 -0.088 0.000 0.255 525 G HA3 -0.001 3.906 3.960 -0.088 0.000 0.255 525 G C -0.225 175.009 174.900 0.557 0.000 1.097 525 G CA -0.300 45.035 45.100 0.392 0.000 0.780 525 G HN -0.013 nan 8.290 nan 0.000 0.540 526 D N 0.272 120.924 120.400 0.420 0.000 2.373 526 D HA 0.211 4.798 4.640 -0.088 0.000 0.227 526 D C 1.472 177.695 176.300 -0.128 0.000 1.091 526 D CA -0.733 53.399 54.000 0.219 0.000 0.840 526 D CB 1.227 42.249 40.800 0.370 0.000 1.060 526 D HN 0.078 nan 8.370 nan 0.000 0.502 527 R N 2.791 122.896 120.500 -0.659 0.000 2.152 527 R HA -0.066 4.222 4.340 -0.088 0.000 0.232 527 R C 0.672 176.475 176.300 -0.829 0.000 1.117 527 R CA 1.236 56.572 56.100 -1.273 0.000 0.981 527 R CB -0.057 29.490 30.300 -1.256 0.000 0.870 527 R HN 0.386 nan 8.270 nan 0.000 0.451 528 F N -0.454 119.354 119.950 -0.236 0.000 2.639 528 F HA 0.159 4.631 4.527 -0.092 0.000 0.300 528 F C 0.341 176.190 175.800 0.081 0.000 1.109 528 F CA -0.806 57.134 58.000 -0.100 0.000 1.335 528 F CB 0.064 38.986 39.000 -0.129 0.000 1.014 528 F HN 0.101 nan 8.300 nan 0.000 0.537 529 W N 3.157 124.473 121.300 0.028 0.000 2.343 529 W HA -0.148 4.477 4.660 -0.058 0.000 0.337 529 W C 1.357 177.935 176.519 0.098 0.000 1.320 529 W CA -0.574 56.789 57.345 0.029 0.000 1.290 529 W CB 0.430 29.787 29.460 -0.171 0.000 1.206 529 W HN 0.521 nan 8.180 nan 0.000 0.565 530 W N 4.616 125.673 121.300 -0.405 0.000 2.341 530 W HA -0.228 4.417 4.660 -0.024 0.000 0.283 530 W C 0.577 177.112 176.519 0.026 0.000 1.215 530 W CA 1.484 58.812 57.345 -0.028 0.000 1.211 530 W CB -0.713 28.603 29.460 -0.240 0.000 1.131 530 W HN 0.485 nan 8.180 nan 0.000 0.552 531 E N 0.562 120.123 120.200 -1.065 0.000 2.474 531 E HA -0.079 4.218 4.350 -0.088 0.000 0.194 531 E C 0.184 176.795 176.600 0.020 0.000 1.041 531 E CA -0.263 55.697 56.400 -0.733 0.000 0.874 531 E CB -0.229 28.958 29.700 -0.855 0.000 0.914 531 E HN 0.016 nan 8.360 nan 0.000 0.498 532 N N 2.301 121.102 118.700 0.169 0.000 2.438 532 N HA 0.025 4.712 4.740 -0.088 0.000 0.267 532 N C -2.681 172.891 175.510 0.104 0.000 1.222 532 N CA -1.672 51.523 53.050 0.242 0.000 0.930 532 N CB 0.618 39.212 38.487 0.178 0.000 1.083 532 N HN -0.233 nan 8.380 nan 0.000 0.476 533 P HA 0.062 nan 4.420 nan 0.000 0.260 533 P C 0.674 177.981 177.300 0.012 0.000 1.172 533 P CA 0.796 63.922 63.100 0.042 0.000 0.760 533 P CB 0.431 32.148 31.700 0.028 0.000 0.773 534 G N 1.306 110.111 108.800 0.009 0.000 2.254 534 G HA2 -0.286 3.622 3.960 -0.088 0.000 0.225 534 G HA3 -0.286 3.622 3.960 -0.088 0.000 0.225 534 G C 0.955 175.823 174.900 -0.054 0.000 1.003 534 G CA 0.172 45.256 45.100 -0.027 0.000 0.622 534 G HN 0.393 nan 8.290 nan 0.000 0.507 535 V N -0.117 119.772 119.914 -0.042 0.000 2.283 535 V HA 0.344 4.412 4.120 -0.088 0.000 0.243 535 V C 1.331 177.266 176.094 -0.265 0.000 1.039 535 V CA 1.952 64.178 62.300 -0.124 0.000 1.016 535 V CB -0.368 31.429 31.823 -0.042 0.000 0.650 535 V HN 0.301 nan 8.190 nan 0.000 0.449 536 F N -0.787 119.199 119.950 0.059 0.000 2.631 536 F HA 0.525 5.035 4.527 -0.029 0.000 0.328 536 F C 0.576 176.359 175.800 -0.028 0.000 1.067 536 F CA -0.713 57.305 58.000 0.030 0.000 0.969 536 F CB 1.584 40.653 39.000 0.114 0.000 1.332 536 F HN -0.108 nan 8.300 nan 0.000 0.490 537 T N -2.729 111.899 114.554 0.124 0.000 2.918 537 T HA 0.208 4.505 4.350 -0.088 0.000 0.283 537 T C 0.804 175.528 174.700 0.040 0.000 1.001 537 T CA -0.534 61.581 62.100 0.026 0.000 1.041 537 T CB 1.569 70.402 68.868 -0.059 0.000 1.028 537 T HN 0.841 nan 8.240 nan 0.000 0.511 538 E N 0.912 121.132 120.200 0.034 0.000 2.171 538 E HA -0.245 4.052 4.350 -0.088 0.000 0.197 538 E C 1.796 178.414 176.600 0.030 0.000 0.997 538 E CA 1.293 57.719 56.400 0.044 0.000 0.810 538 E CB -0.061 29.660 29.700 0.034 0.000 0.738 538 E HN 0.710 nan 8.360 nan 0.000 0.467 539 K N 0.149 120.543 120.400 -0.010 0.000 2.057 539 K HA -0.138 4.129 4.320 -0.088 0.000 0.206 539 K C 2.335 178.904 176.600 -0.052 0.000 1.050 539 K CA 1.760 58.034 56.287 -0.022 0.000 0.935 539 K CB 0.051 32.525 32.500 -0.044 0.000 0.715 539 K HN 0.181 nan 8.250 nan 0.000 0.439 540 Q N -0.249 119.446 119.800 -0.176 0.000 2.050 540 Q HA -0.115 4.172 4.340 -0.088 0.000 0.202 540 Q C 2.160 178.145 176.000 -0.026 0.000 0.980 540 Q CA 1.319 56.917 55.803 -0.342 0.000 0.840 540 Q CB -0.052 28.284 28.738 -0.669 0.000 0.898 540 Q HN 0.200 nan 8.270 nan 0.000 0.424 541 R N 0.670 121.202 120.500 0.055 0.000 2.083 541 R HA -0.159 4.128 4.340 -0.088 0.000 0.237 541 R C 1.846 178.259 176.300 0.188 0.000 1.137 541 R CA 1.518 57.743 56.100 0.209 0.000 0.951 541 R CB -0.270 30.189 30.300 0.266 0.000 0.851 541 R HN 0.358 nan 8.270 nan 0.000 0.434 542 D N -0.121 120.355 120.400 0.126 0.000 2.104 542 D HA -0.154 4.434 4.640 -0.088 0.000 0.194 542 D C 1.859 178.215 176.300 0.093 0.000 0.994 542 D CA 1.366 55.430 54.000 0.105 0.000 0.830 542 D CB -0.150 40.695 40.800 0.077 0.000 0.959 542 D HN 0.092 nan 8.370 nan 0.000 0.452 543 S N -0.053 115.711 115.700 0.107 0.000 2.368 543 S HA -0.076 4.341 4.470 -0.088 0.000 0.224 543 S C 2.269 176.926 174.600 0.094 0.000 1.029 543 S CA 0.476 58.760 58.200 0.139 0.000 0.988 543 S CB -0.228 63.140 63.200 0.279 0.000 0.838 543 S HN 0.181 nan 8.310 nan 0.000 0.462 544 L N 1.106 122.366 121.223 0.060 0.000 2.129 544 L HA -0.174 4.113 4.340 -0.088 0.000 0.212 544 L C 2.585 179.320 176.870 -0.226 0.000 1.087 544 L CA 1.399 56.157 54.840 -0.136 0.000 0.757 544 L CB -0.716 41.135 42.059 -0.347 0.000 0.896 544 L HN 0.404 nan 8.230 nan 0.000 0.434 545 Q N 0.370 120.100 119.800 -0.116 0.000 2.437 545 Q HA -0.138 4.150 4.340 -0.088 0.000 0.210 545 Q C 1.466 177.439 176.000 -0.044 0.000 0.972 545 Q CA 0.846 56.597 55.803 -0.086 0.000 0.903 545 Q CB -0.048 28.715 28.738 0.042 0.000 0.967 545 Q HN 0.497 nan 8.270 nan 0.000 0.486 546 K N 0.616 121.003 120.400 -0.022 0.000 2.417 546 K HA 0.065 4.333 4.320 -0.088 0.000 0.196 546 K C 0.363 176.963 176.600 -0.000 0.000 1.023 546 K CA -0.153 56.134 56.287 0.000 0.000 1.122 546 K CB 0.319 32.828 32.500 0.015 0.000 0.850 546 K HN 0.054 nan 8.250 nan 0.000 0.521 547 V N -0.026 119.876 119.914 -0.020 0.000 3.032 547 V HA 0.165 4.232 4.120 -0.088 0.000 0.307 547 V C 0.106 176.227 176.094 0.046 0.000 1.097 547 V CA -0.464 61.867 62.300 0.051 0.000 1.191 547 V CB 1.002 32.862 31.823 0.063 0.000 0.964 547 V HN 0.268 nan 8.190 nan 0.000 0.494 548 S N 2.089 117.874 115.700 0.141 0.000 2.556 548 S HA 0.454 4.872 4.470 -0.088 0.000 0.280 548 S C -0.321 174.396 174.600 0.194 0.000 1.141 548 S CA -0.375 57.890 58.200 0.109 0.000 0.883 548 S CB 0.973 64.216 63.200 0.071 0.000 1.103 548 S HN 0.867 nan 8.310 nan 0.000 0.453 549 F N 2.866 122.816 119.950 0.001 0.000 2.216 549 F HA -0.022 4.454 4.527 -0.085 0.000 0.300 549 F C 2.409 178.201 175.800 -0.012 0.000 1.085 549 F CA 2.295 60.303 58.000 0.014 0.000 1.326 549 F CB -0.405 38.458 39.000 -0.229 0.000 1.027 549 F HN 0.707 nan 8.300 nan 0.000 0.497 550 S N 0.077 115.804 115.700 0.044 0.000 2.348 550 S HA -0.255 4.162 4.470 -0.088 0.000 0.221 550 S C 1.962 176.516 174.600 -0.076 0.000 1.033 550 S CA 1.373 59.562 58.200 -0.019 0.000 1.010 550 S CB -0.460 62.735 63.200 -0.008 0.000 0.891 550 S HN 0.269 nan 8.310 nan 0.000 0.442 551 R N 1.605 122.073 120.500 -0.053 0.000 2.115 551 R HA -0.100 4.188 4.340 -0.088 0.000 0.239 551 R C 2.159 178.367 176.300 -0.152 0.000 1.133 551 R CA 1.626 57.682 56.100 -0.072 0.000 0.935 551 R CB -1.327 28.948 30.300 -0.041 0.000 0.853 551 R HN 0.369 nan 8.270 nan 0.000 0.433 552 L N 0.101 121.191 121.223 -0.221 0.000 2.123 552 L HA -0.242 4.046 4.340 -0.088 0.000 0.217 552 L C 1.948 178.595 176.870 -0.372 0.000 1.081 552 L CA 1.765 56.376 54.840 -0.382 0.000 0.772 552 L CB -0.397 41.313 42.059 -0.581 0.000 0.890 552 L HN 0.316 nan 8.230 nan 0.000 0.437 553 I N -1.371 118.990 120.570 -0.348 0.000 2.202 553 I HA -0.283 3.834 4.170 -0.088 0.000 0.242 553 I C 2.653 178.679 176.117 -0.150 0.000 1.091 553 I CA 1.240 62.398 61.300 -0.237 0.000 1.368 553 I CB -1.854 36.066 38.000 -0.134 0.000 1.058 553 I HN 0.388 nan 8.210 nan 0.000 0.410 554 c N 1.032 119.564 118.600 -0.113 0.000 2.413 554 c HA -0.183 4.335 4.570 -0.088 0.000 0.276 554 c C 2.335 176.369 174.090 -0.093 0.000 1.248 554 c CA 0.793 57.079 56.329 -0.072 0.000 1.742 554 c CB -0.977 41.504 42.510 -0.048 0.000 2.017 554 c HN 0.501 nan 8.230 nan 0.000 0.481 555 D N 0.204 120.527 120.400 -0.129 0.000 2.317 555 D HA -0.025 4.563 4.640 -0.088 0.000 0.211 555 D C 1.128 177.334 176.300 -0.157 0.000 0.966 555 D CA 0.870 54.790 54.000 -0.133 0.000 0.876 555 D CB -0.403 40.305 40.800 -0.153 0.000 0.927 555 D HN 0.607 nan 8.370 nan 0.000 0.519 556 N N 0.016 118.604 118.700 -0.186 0.000 2.241 556 N HA 0.025 4.712 4.740 -0.088 0.000 0.238 556 N C 0.037 175.404 175.510 -0.239 0.000 1.244 556 N CA 0.160 53.085 53.050 -0.208 0.000 0.880 556 N CB 1.810 40.167 38.487 -0.216 0.000 1.179 556 N HN 0.165 nan 8.380 nan 0.000 0.513 557 T N -3.180 111.227 114.554 -0.245 0.000 2.762 557 T HA 0.330 4.627 4.350 -0.088 0.000 0.301 557 T C -0.527 174.004 174.700 -0.282 0.000 1.299 557 T CA -0.534 61.397 62.100 -0.282 0.000 1.005 557 T CB 1.478 70.254 68.868 -0.153 0.000 1.377 557 T HN 0.055 nan 8.240 nan 0.000 0.504 558 H N -0.295 118.759 119.070 -0.026 0.000 2.591 558 H HA 0.511 5.015 4.556 -0.086 0.000 0.302 558 H C -0.253 175.058 175.328 -0.029 0.000 1.163 558 H CA -0.431 55.601 56.048 -0.027 0.000 1.049 558 H CB -0.243 29.501 29.762 -0.029 0.000 1.543 558 H HN 0.300 nan 8.280 nan 0.000 0.523 559 I N 0.812 121.415 120.570 0.055 0.000 2.437 559 I HA 0.090 4.207 4.170 -0.088 0.000 0.298 559 I C 1.035 177.199 176.117 0.078 0.000 0.984 559 I CA -0.156 61.176 61.300 0.053 0.000 1.214 559 I CB 1.874 39.903 38.000 0.048 0.000 1.365 559 I HN 0.289 nan 8.210 nan 0.000 0.469 560 T N 0.450 115.067 114.554 0.105 0.000 3.003 560 T HA 0.279 4.577 4.350 -0.088 0.000 0.261 560 T C 0.373 175.159 174.700 0.143 0.000 1.003 560 T CA -0.246 61.914 62.100 0.101 0.000 0.917 560 T CB 0.140 69.055 68.868 0.080 0.000 1.084 560 T HN 0.394 nan 8.240 nan 0.000 0.522 561 K N 2.253 122.791 120.400 0.230 0.000 2.502 561 K HA 0.658 4.925 4.320 -0.088 0.000 0.254 561 K C -1.007 175.877 176.600 0.473 0.000 0.947 561 K CA -0.775 55.705 56.287 0.322 0.000 0.834 561 K CB 2.895 35.625 32.500 0.383 0.000 1.112 561 K HN 0.230 nan 8.250 nan 0.000 0.427 562 V N -0.568 119.547 119.914 0.335 0.000 3.130 562 V HA 0.663 4.730 4.120 -0.088 0.000 0.310 562 V C -2.781 173.220 176.094 -0.155 0.000 1.158 562 V CA -2.623 59.808 62.300 0.218 0.000 1.029 562 V CB 2.093 33.974 31.823 0.097 0.000 1.057 562 V HN 0.541 nan 8.190 nan 0.000 0.436 563 P HA 0.315 nan 4.420 nan 0.000 0.279 563 P C 0.109 177.227 177.300 -0.302 0.000 1.252 563 P CA -0.315 62.400 63.100 -0.642 0.000 0.811 563 P CB 1.893 33.098 31.700 -0.824 0.000 1.035 564 L N 1.244 122.286 121.223 -0.302 0.000 2.162 564 L HA 0.057 4.345 4.340 -0.088 0.000 0.205 564 L C 1.040 177.834 176.870 -0.127 0.000 1.086 564 L CA 1.417 56.105 54.840 -0.254 0.000 0.778 564 L CB -1.337 40.484 42.059 -0.397 0.000 0.928 564 L HN 0.457 nan 8.230 nan 0.000 0.446 565 H N -1.611 117.408 119.070 -0.084 0.000 2.632 565 H HA 0.387 4.887 4.556 -0.092 0.000 0.258 565 H C 1.127 176.405 175.328 -0.084 0.000 1.278 565 H CA 0.055 56.079 56.048 -0.039 0.000 1.352 565 H CB 0.957 30.714 29.762 -0.008 0.000 1.418 565 H HN 0.131 nan 8.280 nan 0.000 0.513 566 A N 2.439 125.234 122.820 -0.041 0.000 2.076 566 A HA -0.170 4.098 4.320 -0.088 0.000 0.220 566 A C 1.219 178.645 177.584 -0.263 0.000 1.160 566 A CA 1.267 53.183 52.037 -0.202 0.000 0.653 566 A CB -0.447 18.392 19.000 -0.268 0.000 0.801 566 A HN 0.533 nan 8.150 nan 0.000 0.455 567 F N 0.308 120.275 119.950 0.028 0.000 2.416 567 F HA 0.042 4.511 4.527 -0.096 0.000 0.296 567 F C 1.676 177.485 175.800 0.014 0.000 1.099 567 F CA 0.752 58.783 58.000 0.051 0.000 1.427 567 F CB -0.198 38.845 39.000 0.072 0.000 1.079 567 F HN 0.435 nan 8.300 nan 0.000 0.536 568 Q N 0.786 120.673 119.800 0.146 0.000 2.249 568 Q HA 0.623 4.911 4.340 -0.088 0.000 0.226 568 Q C -0.188 175.841 176.000 0.049 0.000 0.983 568 Q CA -0.880 54.961 55.803 0.063 0.000 0.930 568 Q CB 0.983 29.756 28.738 0.058 0.000 1.193 568 Q HN 0.076 nan 8.270 nan 0.000 0.508 569 A N 1.715 124.557 122.820 0.038 0.000 2.488 569 A HA 0.267 4.534 4.320 -0.088 0.000 0.249 569 A C -0.837 176.778 177.584 0.052 0.000 1.083 569 A CA -0.311 51.759 52.037 0.056 0.000 0.768 569 A CB -0.482 18.550 19.000 0.054 0.000 1.017 569 A HN 0.779 nan 8.150 nan 0.000 0.496 570 N N 1.996 120.742 118.700 0.076 0.000 2.352 570 N HA 0.300 4.988 4.740 -0.088 0.000 0.291 570 N C -1.362 174.301 175.510 0.255 0.000 1.040 570 N CA -0.693 52.405 53.050 0.080 0.000 0.864 570 N CB 1.528 39.939 38.487 -0.127 0.000 1.440 570 N HN 0.654 nan 8.380 nan 0.000 0.483 571 N N 1.396 120.248 118.700 0.254 0.000 2.438 571 N HA 0.125 4.812 4.740 -0.088 0.000 0.282 571 N C -1.204 174.513 175.510 0.345 0.000 1.037 571 N CA -0.214 53.008 53.050 0.287 0.000 0.942 571 N CB 1.253 39.879 38.487 0.231 0.000 1.136 571 N HN 0.492 nan 8.380 nan 0.000 0.481 572 Y N 3.618 123.928 120.300 0.016 0.000 2.304 572 Y HA 0.283 4.779 4.550 -0.090 0.000 0.328 572 Y C -1.335 174.419 175.900 -0.243 0.000 1.123 572 Y CA -1.344 56.564 58.100 -0.319 0.000 1.218 572 Y CB 1.076 39.090 38.460 -0.743 0.000 1.207 572 Y HN 0.488 nan 8.280 nan 0.000 0.495 573 P HA 0.051 nan 4.420 nan 0.000 0.272 573 P C 0.900 177.911 177.300 -0.482 0.000 1.276 573 P CA 0.669 63.020 63.100 -1.249 0.000 0.871 573 P CB 0.374 31.220 31.700 -1.422 0.000 1.313 574 H N 1.448 120.425 119.070 -0.155 0.000 2.292 574 H HA -0.139 4.364 4.556 -0.088 0.000 0.292 574 H C 0.901 176.217 175.328 -0.019 0.000 1.100 574 H CA 1.900 57.909 56.048 -0.064 0.000 1.238 574 H CB -0.854 28.888 29.762 -0.033 0.000 1.355 574 H HN 0.248 nan 8.280 nan 0.000 0.484 575 D N -0.041 120.466 120.400 0.179 0.000 2.355 575 D HA -0.009 4.578 4.640 -0.088 0.000 0.218 575 D C -0.072 176.177 176.300 -0.086 0.000 1.004 575 D CA 0.194 54.209 54.000 0.024 0.000 0.880 575 D CB -0.147 40.629 40.800 -0.040 0.000 0.911 575 D HN 0.113 nan 8.370 nan 0.000 0.528 576 F N 1.688 121.576 119.950 -0.103 0.000 2.404 576 F HA 0.173 4.648 4.527 -0.086 0.000 0.358 576 F C 0.841 176.603 175.800 -0.064 0.000 1.120 576 F CA -1.155 56.802 58.000 -0.072 0.000 1.144 576 F CB 0.895 39.872 39.000 -0.038 0.000 1.133 576 F HN -0.302 nan 8.300 nan 0.000 0.495 577 V N -0.198 119.756 119.914 0.066 0.000 3.234 577 V HA 0.501 4.569 4.120 -0.088 0.000 0.317 577 V C -0.310 175.830 176.094 0.077 0.000 1.081 577 V CA -0.994 61.330 62.300 0.041 0.000 1.037 577 V CB 1.582 33.398 31.823 -0.012 0.000 1.148 577 V HN 0.613 nan 8.190 nan 0.000 0.453 578 D N 0.289 120.721 120.400 0.053 0.000 2.350 578 D HA 0.203 4.790 4.640 -0.088 0.000 0.249 578 D C 0.944 177.270 176.300 0.044 0.000 1.119 578 D CA 0.105 54.141 54.000 0.060 0.000 0.886 578 D CB 1.294 42.118 40.800 0.041 0.000 1.195 578 D HN 0.701 nan 8.370 nan 0.000 0.437 579 c N 1.847 120.478 118.600 0.053 0.000 2.398 579 c HA -0.165 4.353 4.570 -0.088 0.000 0.282 579 c C 2.430 176.528 174.090 0.013 0.000 1.275 579 c CA 1.528 57.875 56.329 0.031 0.000 1.797 579 c CB -1.363 41.166 42.510 0.032 0.000 1.991 579 c HN 0.797 nan 8.230 nan 0.000 0.505 580 S N -1.752 113.956 115.700 0.014 0.000 2.603 580 S HA -0.036 4.381 4.470 -0.088 0.000 0.220 580 S C 1.105 175.707 174.600 0.003 0.000 0.967 580 S CA 0.998 59.201 58.200 0.006 0.000 0.920 580 S CB -0.393 62.811 63.200 0.006 0.000 0.773 580 S HN 0.579 nan 8.310 nan 0.000 0.529 581 T N 1.606 116.162 114.554 0.004 0.000 3.054 581 T HA 0.328 4.626 4.350 -0.088 0.000 0.255 581 T C 0.070 174.767 174.700 -0.004 0.000 1.035 581 T CA -0.101 61.999 62.100 -0.000 0.000 0.941 581 T CB 0.238 69.105 68.868 -0.001 0.000 1.026 581 T HN 0.228 nan 8.240 nan 0.000 0.533 582 V N 2.472 122.383 119.914 -0.005 0.000 2.439 582 V HA 0.291 4.359 4.120 -0.088 0.000 0.282 582 V C -0.158 175.932 176.094 -0.006 0.000 1.039 582 V CA -1.293 61.002 62.300 -0.008 0.000 0.913 582 V CB 1.339 33.155 31.823 -0.011 0.000 0.983 582 V HN 0.250 nan 8.190 nan 0.000 0.460 583 D N 3.317 123.717 120.400 0.000 0.000 2.533 583 D HA 0.139 4.727 4.640 -0.088 0.000 0.236 583 D C 0.117 176.414 176.300 -0.006 0.000 1.137 583 D CA 0.642 54.643 54.000 0.003 0.000 0.867 583 D CB 0.465 41.272 40.800 0.012 0.000 1.170 583 D HN 0.462 nan 8.370 nan 0.000 0.474 584 K N 1.223 121.617 120.400 -0.009 0.000 2.132 584 K HA 0.501 4.769 4.320 -0.088 0.000 0.241 584 K C -0.595 175.993 176.600 -0.021 0.000 1.000 584 K CA -0.793 55.481 56.287 -0.022 0.000 0.911 584 K CB 0.941 33.427 32.500 -0.023 0.000 1.093 584 K HN 0.357 nan 8.250 nan 0.000 0.460 585 L N 2.617 123.813 121.223 -0.043 0.000 2.261 585 L HA 0.235 4.522 4.340 -0.088 0.000 0.289 585 L C -0.925 175.926 176.870 -0.031 0.000 1.059 585 L CA -0.449 54.363 54.840 -0.048 0.000 0.816 585 L CB 0.737 42.732 42.059 -0.105 0.000 1.191 585 L HN 0.643 nan 8.230 nan 0.000 0.431 586 D N 4.744 125.158 120.400 0.023 0.000 2.336 586 D HA 0.108 4.695 4.640 -0.088 0.000 0.249 586 D C 0.837 177.212 176.300 0.126 0.000 1.213 586 D CA 0.015 54.050 54.000 0.058 0.000 0.870 586 D CB 1.028 41.874 40.800 0.076 0.000 1.076 586 D HN 0.557 nan 8.370 nan 0.000 0.483 587 L N 2.858 124.125 121.223 0.072 0.000 2.591 587 L HA -0.038 4.249 4.340 -0.088 0.000 0.228 587 L C 2.230 179.267 176.870 0.277 0.000 1.133 587 L CA 0.232 55.142 54.840 0.117 0.000 0.880 587 L CB -0.241 41.789 42.059 -0.047 0.000 1.033 587 L HN 0.434 nan 8.230 nan 0.000 0.450 588 S N 0.355 116.172 115.700 0.195 0.000 2.400 588 S HA -0.085 4.332 4.470 -0.088 0.000 0.232 588 S C -0.566 174.149 174.600 0.192 0.000 1.025 588 S CA 0.666 58.959 58.200 0.155 0.000 0.993 588 S CB -1.467 61.788 63.200 0.092 0.000 0.808 588 S HN 0.254 nan 8.310 nan 0.000 0.478 589 P HA 0.047 nan 4.420 nan 0.000 0.239 589 P C 0.617 177.919 177.300 0.003 0.000 1.184 589 P CA 0.572 63.713 63.100 0.068 0.000 0.760 589 P CB -0.211 31.448 31.700 -0.068 0.000 0.884 590 W N -0.370 120.976 121.300 0.077 0.000 3.211 590 W HA 0.377 5.006 4.660 -0.052 0.000 0.292 590 W C 0.492 177.028 176.519 0.028 0.000 1.268 590 W CA -0.444 56.973 57.345 0.121 0.000 1.702 590 W CB 0.033 29.576 29.460 0.138 0.000 1.092 590 W HN -0.148 nan 8.180 nan 0.000 0.643 591 A N 1.464 124.374 122.820 0.150 0.000 2.522 591 A HA 0.234 4.502 4.320 -0.088 0.000 0.256 591 A C 0.200 177.814 177.584 0.051 0.000 1.086 591 A CA 0.760 52.807 52.037 0.017 0.000 0.763 591 A CB 0.244 19.257 19.000 0.021 0.000 1.024 591 A HN -0.037 nan 8.150 nan 0.000 0.502 592 S N 0.991 116.716 115.700 0.042 0.000 2.454 592 S HA 0.603 5.020 4.470 -0.088 0.000 0.306 592 S C -0.052 174.638 174.600 0.151 0.000 1.100 592 S CA -0.602 57.705 58.200 0.178 0.000 1.087 592 S CB 0.733 64.175 63.200 0.403 0.000 1.019 592 S HN 0.756 nan 8.310 nan 0.000 0.480 593 R N 2.345 122.906 120.500 0.102 0.000 2.494 593 R HA 0.359 4.646 4.340 -0.088 0.000 0.305 593 R C 1.193 177.518 176.300 0.043 0.000 0.959 593 R CA -0.504 55.621 56.100 0.042 0.000 0.864 593 R CB 0.602 30.914 30.300 0.020 0.000 1.159 593 R HN 0.588 nan 8.270 nan 0.000 0.446 594 E N 1.781 121.979 120.200 -0.004 0.000 2.187 594 E HA -0.214 4.083 4.350 -0.088 0.000 0.199 594 E C -0.092 176.519 176.600 0.018 0.000 1.004 594 E CA 1.264 57.668 56.400 0.007 0.000 0.813 594 E CB -0.144 29.534 29.700 -0.037 0.000 0.736 594 E HN 0.486 nan 8.360 nan 0.000 0.468 595 N N 0.000 118.706 118.700 0.009 0.000 1.763 595 N HA 0.000 4.687 4.740 -0.088 0.000 0.220 595 N CA 0.000 53.057 53.050 0.012 0.000 0.885 595 N CB 0.000 38.489 38.487 0.004 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667