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 2nqx_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 LVYGSEPSLA 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 0.000 174.795 174.600 0.324 0.000 1.055 1 S CA 0.000 58.335 58.200 0.225 0.000 1.107 1 S CB 0.000 63.359 63.200 0.264 0.000 0.593 2 W N 2.398 123.728 121.300 0.050 0.000 3.307 2 W HA 0.838 5.419 4.660 -0.132 0.000 0.325 2 W C 0.144 176.689 176.519 0.043 0.000 1.255 2 W CA -0.568 56.805 57.345 0.048 0.000 1.006 2 W CB -0.559 28.935 29.460 0.057 0.000 1.608 2 W HN 0.056 nan 8.180 nan 0.000 0.620 3 E N -0.348 119.936 120.200 0.141 0.000 4.395 3 E HA 0.170 4.442 4.350 -0.131 0.000 0.464 3 E C 0.804 177.052 176.600 -0.587 0.000 1.522 3 E CA 0.536 56.885 56.400 -0.085 0.000 2.845 3 E CB 0.295 30.067 29.700 0.119 0.000 1.408 3 E HN 0.253 nan 8.360 nan 0.000 0.692 4 V N -2.481 117.197 119.914 -0.393 0.000 3.119 4 V HA 0.237 4.278 4.120 -0.131 0.000 0.245 4 V C 0.941 176.879 176.094 -0.260 0.000 1.598 4 V CA 0.386 62.337 62.300 -0.582 0.000 1.116 4 V CB 1.065 32.678 31.823 -0.349 0.000 0.981 4 V HN 0.654 nan 8.190 nan 0.000 0.430 5 G N -1.083 107.684 108.800 -0.056 0.000 3.735 5 G HA2 0.074 3.955 3.960 -0.131 0.000 0.283 5 G HA3 0.074 3.955 3.960 -0.131 0.000 0.283 5 G C 0.312 175.270 174.900 0.097 0.000 1.007 5 G CA 0.303 45.420 45.100 0.029 0.000 0.821 5 G HN 0.325 nan 8.290 nan 0.000 0.505 6 c N 2.614 121.314 118.600 0.168 0.000 2.894 6 c HA 0.493 4.984 4.570 -0.131 0.000 0.430 6 c C 1.572 175.742 174.090 0.133 0.000 1.048 6 c CA 0.164 56.585 56.329 0.154 0.000 1.158 6 c CB -1.772 40.854 42.510 0.193 0.000 1.634 6 c HN 0.340 nan 8.230 nan 0.000 0.565 7 G N 3.522 112.378 108.800 0.093 0.000 4.829 7 G HA2 0.551 4.433 3.960 -0.131 0.000 0.320 7 G HA3 0.551 4.433 3.960 -0.131 0.000 0.320 7 G C 0.409 175.333 174.900 0.041 0.000 1.445 7 G CA 0.524 45.670 45.100 0.076 0.000 1.151 7 G HN 0.837 nan 8.290 nan 0.000 0.572 8 A N 1.922 124.753 122.820 0.019 0.000 3.176 8 A HA 0.805 5.046 4.320 -0.131 0.000 0.182 8 A C -1.787 175.784 177.584 -0.020 0.000 2.036 8 A CA -1.020 51.013 52.037 -0.007 0.000 0.938 8 A CB -0.560 18.427 19.000 -0.022 0.000 1.909 8 A HN 0.263 nan 8.150 nan 0.000 0.760 9 P HA -0.012 nan 4.420 nan 0.000 0.127 9 P C -0.988 176.291 177.300 -0.034 0.000 0.751 9 P CA 1.390 64.458 63.100 -0.054 0.000 1.081 9 P CB -0.879 30.763 31.700 -0.097 0.000 1.493 10 V N 0.997 120.903 119.914 -0.014 0.000 2.924 10 V HA 0.444 4.485 4.120 -0.131 0.000 0.300 10 V C -2.204 173.896 176.094 0.011 0.000 1.227 10 V CA -1.886 60.416 62.300 0.004 0.000 0.954 10 V CB 2.040 33.875 31.823 0.020 0.000 1.055 10 V HN -0.035 nan 8.190 nan 0.000 0.429 11 P HA 0.233 nan 4.420 nan 0.000 0.258 11 P C 0.304 177.619 177.300 0.026 0.000 1.319 11 P CA -0.315 62.797 63.100 0.020 0.000 0.785 11 P CB -0.329 31.386 31.700 0.026 0.000 1.252 12 L N 0.573 121.813 121.223 0.029 0.000 4.586 12 L HA -0.186 4.075 4.340 -0.131 0.000 0.568 12 L C 0.092 176.982 176.870 0.033 0.000 0.973 12 L CA 0.640 55.500 54.840 0.033 0.000 0.485 12 L CB -0.494 41.582 42.059 0.029 0.000 0.520 12 L HN 0.069 nan 8.230 nan 0.000 1.132 13 V N 1.813 121.751 119.914 0.040 0.000 3.141 13 V HA 0.676 4.717 4.120 -0.131 0.000 0.312 13 V C -0.175 175.943 176.094 0.040 0.000 1.157 13 V CA -1.246 61.076 62.300 0.037 0.000 1.041 13 V CB 1.914 33.761 31.823 0.039 0.000 1.071 13 V HN 0.741 nan 8.190 nan 0.000 0.441 14 K N 0.308 120.729 120.400 0.035 0.000 2.156 14 K HA 0.582 4.823 4.320 -0.131 0.000 0.271 14 K C -0.903 175.721 176.600 0.039 0.000 0.995 14 K CA -0.460 55.848 56.287 0.035 0.000 0.890 14 K CB 1.245 33.762 32.500 0.028 0.000 1.073 14 K HN 0.953 nan 8.250 nan 0.000 0.454 15 c N 3.876 122.502 118.600 0.043 0.000 2.585 15 c HA 0.088 4.579 4.570 -0.131 0.000 0.406 15 c C 0.840 174.953 174.090 0.038 0.000 1.312 15 c CA -0.584 55.773 56.329 0.047 0.000 1.924 15 c CB -0.128 42.415 42.510 0.055 0.000 2.578 15 c HN 0.863 nan 8.230 nan 0.000 0.580 16 D N 0.579 121.002 120.400 0.038 0.000 2.348 16 D HA -0.012 4.550 4.640 -0.131 0.000 0.216 16 D C 1.449 177.763 176.300 0.023 0.000 0.970 16 D CA 0.670 54.687 54.000 0.028 0.000 0.889 16 D CB -0.083 40.733 40.800 0.027 0.000 0.912 16 D HN 0.765 nan 8.370 nan 0.000 0.524 17 E N -1.216 119.003 120.200 0.032 0.000 4.205 17 E HA -0.291 3.980 4.350 -0.131 0.000 0.310 17 E C 0.172 176.779 176.600 0.012 0.000 0.654 17 E CA 1.747 58.163 56.400 0.026 0.000 1.279 17 E CB -1.246 28.465 29.700 0.019 0.000 1.720 17 E HN 0.362 nan 8.360 nan 0.000 0.403 18 N N -1.482 117.219 118.700 0.002 0.000 1.986 18 N HA 0.160 4.821 4.740 -0.131 0.000 0.227 18 N C -1.281 174.202 175.510 -0.045 0.000 1.387 18 N CA 0.508 53.544 53.050 -0.023 0.000 0.810 18 N CB 1.182 39.651 38.487 -0.029 0.000 1.140 18 N HN 0.072 nan 8.380 nan 0.000 0.504 19 S N 1.356 117.038 115.700 -0.029 0.000 2.549 19 S HA 0.128 4.519 4.470 -0.131 0.000 0.286 19 S C -1.616 172.903 174.600 -0.135 0.000 1.314 19 S CA -0.783 57.366 58.200 -0.086 0.000 1.062 19 S CB 0.670 63.856 63.200 -0.023 0.000 0.865 19 S HN 0.051 nan 8.310 nan 0.000 0.498 20 P HA 0.152 nan 4.420 nan 0.000 0.245 20 P C -1.066 175.945 177.300 -0.482 0.000 1.212 20 P CA 0.564 63.377 63.100 -0.479 0.000 0.774 20 P CB 0.064 31.274 31.700 -0.817 0.000 0.999 21 Y N -0.590 119.629 120.300 -0.135 0.000 2.468 21 Y HA 0.462 4.930 4.550 -0.136 0.000 0.342 21 Y C 1.116 176.655 175.900 -0.601 0.000 1.021 21 Y CA -1.645 56.234 58.100 -0.367 0.000 1.079 21 Y CB 0.990 39.308 38.460 -0.236 0.000 1.226 21 Y HN -0.350 nan 8.280 nan 0.000 0.460 22 R N 0.376 120.486 120.500 -0.650 0.000 2.694 22 R HA 0.317 4.579 4.340 -0.131 0.000 0.268 22 R C 0.126 176.293 176.300 -0.222 0.000 1.061 22 R CA -0.233 55.499 56.100 -0.613 0.000 1.133 22 R CB 0.250 30.252 30.300 -0.497 0.000 1.020 22 R HN 0.795 nan 8.270 nan 0.000 0.475 23 T N -1.233 113.253 114.554 -0.114 0.000 2.882 23 T HA 0.189 4.460 4.350 -0.131 0.000 0.287 23 T C 1.343 176.057 174.700 0.024 0.000 1.014 23 T CA -0.738 61.356 62.100 -0.010 0.000 1.049 23 T CB 0.724 69.614 68.868 0.037 0.000 1.001 23 T HN 0.373 nan 8.240 nan 0.000 0.525 24 I N 1.722 122.322 120.570 0.051 0.000 2.353 24 I HA -0.078 4.013 4.170 -0.131 0.000 0.248 24 I C 2.893 179.075 176.117 0.108 0.000 1.119 24 I CA 1.612 62.961 61.300 0.081 0.000 1.417 24 I CB -0.660 37.394 38.000 0.088 0.000 1.078 24 I HN 0.987 nan 8.210 nan 0.000 0.421 25 T N -2.671 111.945 114.554 0.103 0.000 3.023 25 T HA 0.215 4.486 4.350 -0.131 0.000 0.266 25 T C 1.749 176.543 174.700 0.156 0.000 1.093 25 T CA 0.744 62.913 62.100 0.116 0.000 1.129 25 T CB -0.060 68.865 68.868 0.095 0.000 0.899 25 T HN 0.480 nan 8.240 nan 0.000 0.491 26 G N 1.056 109.967 108.800 0.186 0.000 2.213 26 G HA2 -0.181 3.701 3.960 -0.131 0.000 0.226 26 G HA3 -0.181 3.701 3.960 -0.131 0.000 0.226 26 G C -0.218 174.869 174.900 0.312 0.000 0.992 26 G CA -0.063 45.228 45.100 0.317 0.000 0.632 26 G HN 0.580 nan 8.290 nan 0.000 0.511 27 D N -0.279 120.239 120.400 0.196 0.000 2.419 27 D HA 0.309 4.871 4.640 -0.131 0.000 0.236 27 D C 1.458 177.848 176.300 0.151 0.000 1.165 27 D CA 1.317 55.417 54.000 0.167 0.000 0.882 27 D CB 0.850 41.720 40.800 0.116 0.000 1.201 27 D HN 0.803 nan 8.370 nan 0.000 0.443 28 c N 0.946 119.635 118.600 0.149 0.000 4.741 28 c HA -0.168 4.323 4.570 -0.131 0.000 0.252 28 c C 2.010 176.190 174.090 0.150 0.000 1.314 28 c CA 0.065 56.472 56.329 0.131 0.000 1.567 28 c CB -2.537 40.035 42.510 0.103 0.000 1.662 28 c HN 0.793 nan 8.230 nan 0.000 0.684 29 N N 1.955 120.751 118.700 0.161 0.000 2.080 29 N HA -0.106 4.555 4.740 -0.131 0.000 0.189 29 N C 0.466 176.045 175.510 0.116 0.000 1.036 29 N CA 1.444 54.553 53.050 0.099 0.000 0.846 29 N CB -0.129 38.252 38.487 -0.175 0.000 1.015 29 N HN 0.809 nan 8.380 nan 0.000 0.423 30 N N 0.756 119.577 118.700 0.203 0.000 2.472 30 N HA 0.074 4.735 4.740 -0.131 0.000 0.277 30 N C 0.638 176.243 175.510 0.157 0.000 1.081 30 N CA -0.062 53.120 53.050 0.219 0.000 0.973 30 N CB 1.043 39.682 38.487 0.254 0.000 1.105 30 N HN 0.153 nan 8.380 nan 0.000 0.470 31 R N 2.530 123.113 120.500 0.138 0.000 2.100 31 R HA 0.124 4.385 4.340 -0.131 0.000 0.220 31 R C 1.885 178.235 176.300 0.082 0.000 1.091 31 R CA 0.871 57.028 56.100 0.096 0.000 0.986 31 R CB 0.224 30.570 30.300 0.077 0.000 0.888 31 R HN 0.552 nan 8.270 nan 0.000 0.444 32 R N -0.521 120.029 120.500 0.083 0.000 2.092 32 R HA 0.037 4.298 4.340 -0.131 0.000 0.231 32 R C 0.574 176.918 176.300 0.073 0.000 1.119 32 R CA 0.947 57.086 56.100 0.065 0.000 0.970 32 R CB 0.100 30.431 30.300 0.053 0.000 0.864 32 R HN -0.088 nan 8.270 nan 0.000 0.440 33 S N -0.093 115.666 115.700 0.098 0.000 2.395 33 S HA 0.281 4.672 4.470 -0.131 0.000 0.207 33 S C -2.187 172.491 174.600 0.131 0.000 1.454 33 S CA -1.828 56.435 58.200 0.106 0.000 1.211 33 S CB 1.174 64.441 63.200 0.111 0.000 1.093 33 S HN -0.126 nan 8.310 nan 0.000 0.472 34 P HA -0.115 nan 4.420 nan 0.000 0.216 34 P C 1.173 178.565 177.300 0.153 0.000 1.157 34 P CA 1.384 64.560 63.100 0.127 0.000 0.880 34 P CB 0.172 31.931 31.700 0.098 0.000 0.791 35 A N -1.661 121.241 122.820 0.137 0.000 2.235 35 A HA 0.000 4.241 4.320 -0.131 0.000 0.208 35 A C 0.919 178.599 177.584 0.161 0.000 1.172 35 A CA 0.019 52.140 52.037 0.140 0.000 0.786 35 A CB -1.233 17.835 19.000 0.113 0.000 0.804 35 A HN 0.117 nan 8.150 nan 0.000 0.479 36 L N 0.740 122.074 121.223 0.186 0.000 2.530 36 L HA 0.436 4.698 4.340 -0.131 0.000 0.273 36 L C 1.284 178.293 176.870 0.231 0.000 1.141 36 L CA 1.419 56.375 54.840 0.194 0.000 0.905 36 L CB -0.182 42.001 42.059 0.207 0.000 1.202 36 L HN 0.600 nan 8.230 nan 0.000 0.473 37 G N 2.732 111.582 108.800 0.084 0.000 2.176 37 G HA2 -0.180 3.702 3.960 -0.131 0.000 0.232 37 G HA3 -0.180 3.702 3.960 -0.131 0.000 0.232 37 G C 0.514 175.355 174.900 -0.098 0.000 0.986 37 G CA 0.148 45.144 45.100 -0.174 0.000 0.643 37 G HN 1.077 nan 8.290 nan 0.000 0.522 38 A N 0.057 122.934 122.820 0.096 0.000 2.325 38 A HA 0.846 5.087 4.320 -0.131 0.000 0.260 38 A C 0.956 178.580 177.584 0.068 0.000 1.133 38 A CA 1.118 53.232 52.037 0.128 0.000 0.801 38 A CB 0.267 19.348 19.000 0.134 0.000 1.092 38 A HN 2.101 nan 8.150 nan 0.000 0.504 39 A N -0.406 122.464 122.820 0.083 0.000 2.306 39 A HA 0.603 4.844 4.320 -0.131 0.000 0.330 39 A C 0.476 178.086 177.584 0.043 0.000 1.146 39 A CA -0.292 51.784 52.037 0.064 0.000 0.827 39 A CB 0.170 19.225 19.000 0.091 0.000 1.178 39 A HN 1.134 nan 8.150 nan 0.000 0.490 40 N N -0.178 118.533 118.700 0.018 0.000 2.815 40 N HA -0.112 4.549 4.740 -0.131 0.000 0.249 40 N C -0.463 175.038 175.510 -0.014 0.000 1.114 40 N CA 0.870 53.912 53.050 -0.013 0.000 0.717 40 N CB -0.604 37.878 38.487 -0.009 0.000 1.074 40 N HN 0.731 nan 8.380 nan 0.000 0.555 41 R N 0.110 120.608 120.500 -0.004 0.000 2.902 41 R HA 0.718 4.979 4.340 -0.131 0.000 0.258 41 R C 0.195 176.487 176.300 -0.015 0.000 1.071 41 R CA -0.428 55.675 56.100 0.004 0.000 1.024 41 R CB 0.912 31.232 30.300 0.033 0.000 1.184 41 R HN 0.127 nan 8.270 nan 0.000 0.492 42 A N 1.573 124.385 122.820 -0.013 0.000 2.445 42 A HA 0.270 4.511 4.320 -0.131 0.000 0.242 42 A C 0.291 177.853 177.584 -0.037 0.000 1.075 42 A CA -0.303 51.712 52.037 -0.036 0.000 0.777 42 A CB -0.009 18.957 19.000 -0.056 0.000 1.013 42 A HN 0.541 nan 8.150 nan 0.000 0.493 43 L N 1.447 122.643 121.223 -0.045 0.000 2.456 43 L HA 0.314 4.575 4.340 -0.131 0.000 0.272 43 L C 1.144 177.978 176.870 -0.060 0.000 1.189 43 L CA -0.012 54.799 54.840 -0.048 0.000 0.846 43 L CB 0.354 42.393 42.059 -0.033 0.000 1.111 43 L HN 0.817 nan 8.230 nan 0.000 0.475 44 A N 4.049 126.830 122.820 -0.066 0.000 2.445 44 A HA 0.359 4.600 4.320 -0.131 0.000 0.242 44 A C -0.006 177.546 177.584 -0.054 0.000 1.075 44 A CA -0.330 51.689 52.037 -0.030 0.000 0.777 44 A CB 0.179 19.200 19.000 0.035 0.000 1.013 44 A HN 0.616 nan 8.150 nan 0.000 0.493 45 R N 1.915 122.431 120.500 0.027 0.000 2.239 45 R HA 0.111 4.372 4.340 -0.131 0.000 0.332 45 R C -0.222 176.248 176.300 0.283 0.000 0.988 45 R CA -0.393 55.756 56.100 0.081 0.000 0.859 45 R CB 0.587 30.894 30.300 0.011 0.000 1.148 45 R HN 0.956 nan 8.270 nan 0.000 0.482 46 W N 2.011 123.399 121.300 0.147 0.000 2.467 46 W HA 0.093 4.673 4.660 -0.133 0.000 0.275 46 W C 0.511 177.112 176.519 0.137 0.000 1.239 46 W CA 0.356 57.813 57.345 0.187 0.000 1.266 46 W CB -0.041 29.522 29.460 0.171 0.000 1.112 46 W HN 0.282 nan 8.180 nan 0.000 0.576 47 L N -0.560 120.825 121.223 0.270 0.000 2.350 47 L HA 0.365 4.626 4.340 -0.131 0.000 0.260 47 L C -2.178 174.716 176.870 0.041 0.000 1.015 47 L CA -2.138 52.726 54.840 0.041 0.000 0.821 47 L CB 2.107 43.969 42.059 -0.328 0.000 1.370 47 L HN -0.505 nan 8.230 nan 0.000 0.416 48 P HA 0.135 nan 4.420 nan 0.000 0.271 48 P C -0.812 176.483 177.300 -0.009 0.000 1.216 48 P CA -0.295 62.813 63.100 0.012 0.000 0.771 48 P CB 0.697 32.409 31.700 0.020 0.000 0.864 49 A N 3.100 125.919 122.820 -0.001 0.000 2.540 49 A HA 0.045 4.286 4.320 -0.131 0.000 0.239 49 A C 0.180 177.716 177.584 -0.080 0.000 1.061 49 A CA 0.150 52.147 52.037 -0.068 0.000 0.758 49 A CB -0.348 18.649 19.000 -0.005 0.000 0.991 49 A HN 0.555 nan 8.150 nan 0.000 0.502 50 E N 1.491 121.593 120.200 -0.163 0.000 2.063 50 E HA 0.396 4.667 4.350 -0.131 0.000 0.265 50 E C -1.532 175.089 176.600 0.034 0.000 0.919 50 E CA 0.003 56.414 56.400 0.018 0.000 0.756 50 E CB 0.817 30.546 29.700 0.048 0.000 1.120 50 E HN 0.661 nan 8.360 nan 0.000 0.414 51 Y N 0.668 121.071 120.300 0.173 0.000 2.534 51 Y HA 0.098 4.569 4.550 -0.132 0.000 0.329 51 Y C 1.651 177.264 175.900 -0.478 0.000 1.154 51 Y CA -0.709 57.343 58.100 -0.080 0.000 1.192 51 Y CB 1.114 39.482 38.460 -0.154 0.000 1.275 51 Y HN 0.477 nan 8.280 nan 0.000 0.491 52 E N 0.591 120.332 120.200 -0.766 0.000 2.051 52 E HA -0.226 4.045 4.350 -0.131 0.000 0.192 52 E C 0.382 176.751 176.600 -0.385 0.000 0.991 52 E CA 1.857 57.665 56.400 -0.987 0.000 0.799 52 E CB -0.004 29.291 29.700 -0.675 0.000 0.748 52 E HN 0.830 nan 8.360 nan 0.000 0.449 53 D N -1.329 118.920 120.400 -0.253 0.000 2.427 53 D HA 0.106 4.667 4.640 -0.131 0.000 0.224 53 D C 0.942 177.184 176.300 -0.096 0.000 1.157 53 D CA 0.465 54.367 54.000 -0.164 0.000 0.828 53 D CB 0.098 40.780 40.800 -0.196 0.000 0.974 53 D HN 0.326 nan 8.370 nan 0.000 0.498 54 G N 0.304 109.092 108.800 -0.020 0.000 2.269 54 G HA2 -0.316 3.565 3.960 -0.131 0.000 0.277 54 G HA3 -0.316 3.565 3.960 -0.131 0.000 0.277 54 G C 0.540 175.470 174.900 0.050 0.000 1.008 54 G CA 1.209 46.350 45.100 0.068 0.000 0.774 54 G HN 0.488 nan 8.290 nan 0.000 0.511 55 L N -3.315 117.862 121.223 -0.076 0.000 2.865 55 L HA 0.575 4.836 4.340 -0.131 0.000 0.167 55 L C 2.265 178.672 176.870 -0.771 0.000 1.135 55 L CA 0.874 55.560 54.840 -0.257 0.000 0.895 55 L CB -0.436 41.469 42.059 -0.257 0.000 1.643 55 L HN 0.305 nan 8.230 nan 0.000 0.518 56 A N -1.171 121.085 122.820 -0.940 0.000 1.895 56 A HA 0.329 4.570 4.320 -0.131 0.000 0.198 56 A C 0.070 177.036 177.584 -1.029 0.000 1.709 56 A CA -0.089 51.203 52.037 -1.241 0.000 1.194 56 A CB 0.138 18.671 19.000 -0.778 0.000 1.260 56 A HN 0.067 nan 8.150 nan 0.000 0.441 57 L N 2.919 123.714 121.223 -0.714 0.000 2.455 57 L HA 0.265 4.526 4.340 -0.131 0.000 0.272 57 L C -2.051 174.630 176.870 -0.314 0.000 1.174 57 L CA -1.566 52.860 54.840 -0.690 0.000 0.869 57 L CB 0.076 41.700 42.059 -0.727 0.000 1.130 57 L HN 0.217 nan 8.230 nan 0.000 0.474 58 P HA 0.088 nan 4.420 nan 0.000 0.276 58 P C -0.654 176.629 177.300 -0.029 0.000 1.252 58 P CA -0.405 62.683 63.100 -0.019 0.000 0.802 58 P CB 0.475 32.109 31.700 -0.110 0.000 1.035 59 F N 0.122 120.147 119.950 0.126 0.000 2.467 59 F HA 0.400 4.848 4.527 -0.132 0.000 0.362 59 F C 1.810 177.745 175.800 0.225 0.000 1.090 59 F CA 1.824 59.914 58.000 0.151 0.000 1.202 59 F CB 0.092 39.164 39.000 0.120 0.000 1.113 59 F HN 0.690 nan 8.300 nan 0.000 0.541 60 G N 2.982 112.004 108.800 0.369 0.000 2.184 60 G HA2 -0.272 3.610 3.960 -0.131 0.000 0.206 60 G HA3 -0.272 3.610 3.960 -0.131 0.000 0.206 60 G C 0.935 176.045 174.900 0.350 0.000 0.995 60 G CA 0.096 45.398 45.100 0.336 0.000 0.651 60 G HN 0.746 nan 8.290 nan 0.000 0.511 61 W N 1.724 123.066 121.300 0.070 0.000 2.452 61 W HA 0.148 4.729 4.660 -0.132 0.000 0.313 61 W C 0.261 176.782 176.519 0.004 0.000 1.176 61 W CA 1.893 59.222 57.345 -0.027 0.000 1.350 61 W CB -0.355 28.943 29.460 -0.270 0.000 1.148 61 W HN 0.181 nan 8.180 nan 0.000 0.498 62 T N 2.707 117.407 114.554 0.244 0.000 2.749 62 T HA 0.098 4.369 4.350 -0.131 0.000 0.295 62 T C 0.527 175.270 174.700 0.072 0.000 0.936 62 T CA -0.196 61.972 62.100 0.114 0.000 1.060 62 T CB 1.581 70.539 68.868 0.150 0.000 0.904 62 T HN -0.042 nan 8.240 nan 0.000 0.500 63 Q N 1.645 121.458 119.800 0.022 0.000 2.488 63 Q HA -0.020 4.241 4.340 -0.131 0.000 0.211 63 Q C 2.060 178.086 176.000 0.043 0.000 0.967 63 Q CA 0.717 56.538 55.803 0.030 0.000 0.926 63 Q CB -0.005 28.731 28.738 -0.003 0.000 0.992 63 Q HN 0.612 nan 8.270 nan 0.000 0.506 64 R N -1.025 119.501 120.500 0.043 0.000 2.254 64 R HA 0.213 4.474 4.340 -0.131 0.000 0.193 64 R C 0.080 176.413 176.300 0.054 0.000 0.929 64 R CA 0.186 56.311 56.100 0.041 0.000 1.038 64 R CB 0.120 30.436 30.300 0.027 0.000 1.009 64 R HN -0.166 nan 8.270 nan 0.000 0.512 65 K N 2.313 122.754 120.400 0.067 0.000 2.312 65 K HA 0.141 4.382 4.320 -0.131 0.000 0.287 65 K C -0.315 176.366 176.600 0.135 0.000 1.062 65 K CA 0.073 56.408 56.287 0.079 0.000 0.934 65 K CB 1.310 33.840 32.500 0.051 0.000 1.027 65 K HN 0.330 nan 8.250 nan 0.000 0.478 66 T N 0.209 114.848 114.554 0.141 0.000 2.912 66 T HA 0.330 4.601 4.350 -0.131 0.000 0.280 66 T C -0.003 174.863 174.700 0.278 0.000 0.989 66 T CA -0.998 61.211 62.100 0.182 0.000 0.995 66 T CB 1.456 70.384 68.868 0.100 0.000 1.077 66 T HN 0.536 nan 8.240 nan 0.000 0.531 67 R N 1.020 121.672 120.500 0.253 0.000 2.288 67 R HA 0.295 4.556 4.340 -0.131 0.000 0.326 67 R C -0.291 176.053 176.300 0.073 0.000 0.959 67 R CA -0.382 55.803 56.100 0.142 0.000 0.834 67 R CB -0.065 30.152 30.300 -0.140 0.000 1.157 67 R HN 0.818 nan 8.270 nan 0.000 0.470 68 N N 3.080 121.803 118.700 0.039 0.000 2.708 68 N HA -0.213 4.448 4.740 -0.131 0.000 0.251 68 N C 0.552 175.986 175.510 -0.128 0.000 1.123 68 N CA 1.696 54.745 53.050 -0.001 0.000 0.739 68 N CB -1.000 37.515 38.487 0.045 0.000 1.113 68 N HN 1.064 nan 8.380 nan 0.000 0.561 69 G N -2.267 106.441 108.800 -0.153 0.000 2.213 69 G HA2 -0.274 3.607 3.960 -0.131 0.000 0.226 69 G HA3 -0.274 3.607 3.960 -0.131 0.000 0.226 69 G C -0.009 174.609 174.900 -0.469 0.000 0.992 69 G CA 0.229 45.106 45.100 -0.372 0.000 0.632 69 G HN 0.360 nan 8.290 nan 0.000 0.511 70 F N 0.463 120.449 119.950 0.060 0.000 2.556 70 F HA 0.752 5.200 4.527 -0.131 0.000 0.327 70 F C 0.934 176.780 175.800 0.077 0.000 1.059 70 F CA -1.225 56.811 58.000 0.061 0.000 0.953 70 F CB 1.249 40.284 39.000 0.060 0.000 1.227 70 F HN -0.148 nan 8.300 nan 0.000 0.478 71 R N 1.046 121.716 120.500 0.283 0.000 2.308 71 R HA 0.438 4.699 4.340 -0.131 0.000 0.305 71 R C -1.026 175.369 176.300 0.158 0.000 1.053 71 R CA -0.747 55.464 56.100 0.185 0.000 0.957 71 R CB 1.080 31.456 30.300 0.126 0.000 1.022 71 R HN 0.510 nan 8.270 nan 0.000 0.461 72 V N 2.024 122.037 119.914 0.165 0.000 2.479 72 V HA 0.221 4.263 4.120 -0.131 0.000 0.281 72 V C -1.690 174.423 176.094 0.031 0.000 1.031 72 V CA -1.894 60.486 62.300 0.134 0.000 1.038 72 V CB 0.008 31.952 31.823 0.202 0.000 0.981 72 V HN 0.671 nan 8.190 nan 0.000 0.478 73 P HA 0.177 nan 4.420 nan 0.000 0.266 73 P C -0.034 177.199 177.300 -0.112 0.000 1.195 73 P CA -0.328 62.669 63.100 -0.172 0.000 0.768 73 P CB 0.686 32.145 31.700 -0.402 0.000 0.838 74 L N 1.931 123.101 121.223 -0.088 0.000 2.540 74 L HA -0.047 4.214 4.340 -0.131 0.000 0.276 74 L C 2.055 178.876 176.870 -0.082 0.000 1.212 74 L CA -0.179 54.611 54.840 -0.083 0.000 0.893 74 L CB -0.007 42.005 42.059 -0.079 0.000 1.138 74 L HN 0.506 nan 8.230 nan 0.000 0.491 75 A N 4.002 126.767 122.820 -0.091 0.000 1.881 75 A HA -0.301 3.941 4.320 -0.131 0.000 0.219 75 A C 2.290 179.858 177.584 -0.027 0.000 1.215 75 A CA 2.362 54.361 52.037 -0.063 0.000 0.648 75 A CB -0.477 18.437 19.000 -0.142 0.000 0.832 75 A HN 0.890 nan 8.150 nan 0.000 0.455 76 R N 0.038 120.512 120.500 -0.043 0.000 2.127 76 R HA -0.129 4.132 4.340 -0.131 0.000 0.238 76 R C 2.044 178.360 176.300 0.026 0.000 1.134 76 R CA 2.127 58.236 56.100 0.014 0.000 0.975 76 R CB -0.588 29.742 30.300 0.051 0.000 0.865 76 R HN 0.744 nan 8.270 nan 0.000 0.447 77 E N -0.674 119.524 120.200 -0.004 0.000 2.047 77 E HA -0.124 4.147 4.350 -0.131 0.000 0.191 77 E C 1.726 178.320 176.600 -0.010 0.000 0.987 77 E CA 1.452 57.844 56.400 -0.012 0.000 0.799 77 E CB 0.094 29.770 29.700 -0.040 0.000 0.752 77 E HN 0.208 nan 8.360 nan 0.000 0.449 78 V N 0.672 120.573 119.914 -0.021 0.000 2.469 78 V HA -0.261 3.780 4.120 -0.131 0.000 0.251 78 V C 2.398 178.547 176.094 0.090 0.000 1.064 78 V CA 1.887 64.195 62.300 0.014 0.000 1.066 78 V CB -0.508 31.343 31.823 0.046 0.000 0.667 78 V HN 0.264 nan 8.190 nan 0.000 0.461 79 S N 0.489 116.248 115.700 0.099 0.000 2.357 79 S HA -0.166 4.225 4.470 -0.131 0.000 0.221 79 S C 1.881 176.539 174.600 0.098 0.000 1.031 79 S CA 1.592 59.871 58.200 0.131 0.000 0.982 79 S CB -0.377 62.891 63.200 0.114 0.000 0.853 79 S HN 0.664 nan 8.310 nan 0.000 0.458 80 N N 1.131 119.867 118.700 0.061 0.000 2.309 80 N HA 0.009 4.670 4.740 -0.131 0.000 0.182 80 N C 1.470 177.005 175.510 0.042 0.000 1.018 80 N CA 0.906 53.981 53.050 0.042 0.000 0.876 80 N CB -0.151 38.349 38.487 0.021 0.000 0.972 80 N HN 0.512 nan 8.380 nan 0.000 0.434 81 K N -0.681 119.744 120.400 0.041 0.000 2.348 81 K HA 0.249 4.490 4.320 -0.131 0.000 0.194 81 K C 1.031 177.661 176.600 0.050 0.000 1.052 81 K CA 0.207 56.515 56.287 0.034 0.000 1.004 81 K CB 0.861 33.368 32.500 0.010 0.000 0.873 81 K HN 0.030 nan 8.250 nan 0.000 0.523 82 I N -0.391 120.222 120.570 0.071 0.000 3.673 82 I HA -0.043 4.048 4.170 -0.131 0.000 0.281 82 I C 1.776 177.958 176.117 0.109 0.000 1.182 82 I CA 0.678 62.025 61.300 0.078 0.000 1.391 82 I CB -0.104 37.943 38.000 0.079 0.000 1.383 82 I HN -0.219 nan 8.210 nan 0.000 0.456 83 V N 1.394 121.394 119.914 0.144 0.000 3.306 83 V HA 0.149 4.191 4.120 -0.131 0.000 0.264 83 V C 1.361 177.587 176.094 0.221 0.000 1.149 83 V CA 0.679 63.096 62.300 0.195 0.000 1.143 83 V CB -1.034 30.949 31.823 0.266 0.000 0.767 83 V HN 0.352 nan 8.190 nan 0.000 0.476 84 G N -0.316 108.586 108.800 0.170 0.000 2.528 84 G HA2 0.557 4.439 3.960 -0.131 0.000 0.289 84 G HA3 0.557 4.439 3.960 -0.131 0.000 0.289 84 G C -0.969 174.078 174.900 0.245 0.000 1.192 84 G CA -0.188 44.990 45.100 0.131 0.000 0.921 84 G HN 0.505 nan 8.290 nan 0.000 0.512 85 Y N -2.286 118.050 120.300 0.060 0.000 2.732 85 Y HA 0.459 4.930 4.550 -0.132 0.000 0.342 85 Y C -0.489 175.442 175.900 0.051 0.000 1.203 85 Y CA -1.177 56.955 58.100 0.052 0.000 1.092 85 Y CB 0.657 39.150 38.460 0.055 0.000 1.345 85 Y HN 0.298 nan 8.280 nan 0.000 0.458 86 L N 0.027 121.356 121.223 0.176 0.000 2.609 86 L HA 0.301 4.562 4.340 -0.131 0.000 0.230 86 L C 0.014 176.982 176.870 0.163 0.000 1.064 86 L CA 0.177 55.063 54.840 0.075 0.000 0.873 86 L CB 0.453 42.549 42.059 0.061 0.000 1.139 86 L HN 0.607 nan 8.230 nan 0.000 0.490 87 D N 1.027 121.599 120.400 0.287 0.000 2.411 87 D HA 0.058 4.619 4.640 -0.131 0.000 0.225 87 D C 0.883 177.359 176.300 0.292 0.000 1.156 87 D CA 0.081 54.214 54.000 0.222 0.000 0.874 87 D CB 1.073 41.958 40.800 0.142 0.000 1.034 87 D HN 0.009 nan 8.370 nan 0.000 0.502 88 E N 1.790 122.146 120.200 0.261 0.000 2.208 88 E HA -0.093 4.178 4.350 -0.131 0.000 0.193 88 E C 0.508 177.201 176.600 0.155 0.000 0.988 88 E CA 0.375 56.938 56.400 0.271 0.000 0.828 88 E CB 0.157 29.983 29.700 0.211 0.000 0.763 88 E HN 0.603 nan 8.360 nan 0.000 0.478 89 E N 0.414 120.683 120.200 0.115 0.000 2.415 89 E HA 0.048 4.319 4.350 -0.131 0.000 0.263 89 E C 0.634 177.268 176.600 0.056 0.000 0.995 89 E CA 0.897 57.344 56.400 0.079 0.000 0.915 89 E CB 0.343 30.083 29.700 0.066 0.000 0.951 89 E HN 0.314 nan 8.360 nan 0.000 0.449 90 G N 3.061 111.890 108.800 0.048 0.000 2.176 90 G HA2 -0.286 3.595 3.960 -0.131 0.000 0.253 90 G HA3 -0.286 3.595 3.960 -0.131 0.000 0.253 90 G C 0.717 175.627 174.900 0.017 0.000 0.979 90 G CA 0.244 45.361 45.100 0.029 0.000 0.641 90 G HN 0.537 nan 8.290 nan 0.000 0.530 91 V N 1.313 121.242 119.914 0.026 0.000 3.623 91 V HA 0.395 4.436 4.120 -0.131 0.000 0.271 91 V C 1.466 177.588 176.094 0.045 0.000 1.248 91 V CA 0.512 62.814 62.300 0.004 0.000 1.156 91 V CB -0.210 31.609 31.823 -0.008 0.000 0.870 91 V HN 0.406 nan 8.190 nan 0.000 0.453 92 L N 0.478 121.738 121.223 0.062 0.000 2.418 92 L HA 0.337 4.598 4.340 -0.131 0.000 0.265 92 L C 0.234 177.145 176.870 0.068 0.000 1.143 92 L CA -0.164 54.724 54.840 0.080 0.000 0.809 92 L CB 0.409 42.519 42.059 0.085 0.000 1.124 92 L HN 0.079 nan 8.230 nan 0.000 0.456 93 D N 1.570 122.020 120.400 0.084 0.000 2.316 93 D HA 0.015 4.576 4.640 -0.131 0.000 0.245 93 D C 0.648 176.975 176.300 0.045 0.000 1.171 93 D CA -0.183 53.855 54.000 0.063 0.000 0.856 93 D CB 1.400 42.252 40.800 0.086 0.000 1.090 93 D HN 0.401 nan 8.370 nan 0.000 0.476 94 Q N 2.394 122.208 119.800 0.024 0.000 2.364 94 Q HA -0.088 4.173 4.340 -0.131 0.000 0.207 94 Q C 0.559 176.564 176.000 0.008 0.000 0.970 94 Q CA 0.761 56.577 55.803 0.021 0.000 0.888 94 Q CB 0.165 28.911 28.738 0.014 0.000 0.951 94 Q HN 0.394 nan 8.270 nan 0.000 0.469 95 N N 0.108 118.796 118.700 -0.019 0.000 2.305 95 N HA 0.060 4.721 4.740 -0.131 0.000 0.248 95 N C -1.156 174.298 175.510 -0.094 0.000 1.290 95 N CA 0.002 53.023 53.050 -0.047 0.000 0.873 95 N CB 0.638 39.086 38.487 -0.065 0.000 1.261 95 N HN -0.123 nan 8.380 nan 0.000 0.504 96 R N 0.521 120.985 120.500 -0.060 0.000 2.514 96 R HA 0.316 4.577 4.340 -0.131 0.000 0.296 96 R C -0.234 176.129 176.300 0.105 0.000 1.012 96 R CA -0.474 55.587 56.100 -0.066 0.000 0.897 96 R CB 1.192 31.340 30.300 -0.254 0.000 1.184 96 R HN 0.205 nan 8.270 nan 0.000 0.440 97 S N 1.878 117.669 115.700 0.151 0.000 2.608 97 S HA 0.156 4.547 4.470 -0.131 0.000 0.261 97 S C 1.522 176.264 174.600 0.237 0.000 1.314 97 S CA -0.721 57.579 58.200 0.167 0.000 0.992 97 S CB 0.789 64.057 63.200 0.113 0.000 0.935 97 S HN 0.670 nan 8.310 nan 0.000 0.564 98 L N 0.304 121.640 121.223 0.187 0.000 2.129 98 L HA -0.115 4.146 4.340 -0.131 0.000 0.212 98 L C 2.366 179.352 176.870 0.193 0.000 1.087 98 L CA 1.406 56.356 54.840 0.184 0.000 0.757 98 L CB -0.564 41.578 42.059 0.138 0.000 0.896 98 L HN 0.831 nan 8.230 nan 0.000 0.434 99 L N -0.699 120.618 121.223 0.156 0.000 2.079 99 L HA -0.270 3.991 4.340 -0.131 0.000 0.210 99 L C 2.276 179.343 176.870 0.327 0.000 1.081 99 L CA 1.698 56.593 54.840 0.092 0.000 0.752 99 L CB -0.774 41.171 42.059 -0.190 0.000 0.896 99 L HN 0.208 nan 8.230 nan 0.000 0.433 100 F N -0.300 119.871 119.950 0.369 0.000 2.115 100 F HA -0.321 4.125 4.527 -0.135 0.000 0.300 100 F C 2.386 178.451 175.800 0.442 0.000 1.092 100 F CA 2.365 60.694 58.000 0.549 0.000 1.245 100 F CB -0.397 38.841 39.000 0.396 0.000 0.995 100 F HN 0.272 nan 8.300 nan 0.000 0.481 101 M N 0.094 119.814 119.600 0.199 0.000 2.098 101 M HA -0.183 4.218 4.480 -0.131 0.000 0.262 101 M C 2.206 178.496 176.300 -0.017 0.000 1.072 101 M CA 1.835 57.155 55.300 0.032 0.000 1.133 101 M CB -0.983 31.687 32.600 0.117 0.000 1.344 101 M HN 0.293 nan 8.290 nan 0.000 0.414 102 Q N -0.008 119.822 119.800 0.050 0.000 2.181 102 Q HA -0.213 4.048 4.340 -0.131 0.000 0.205 102 Q C 1.822 177.789 176.000 -0.056 0.000 0.980 102 Q CA 2.054 57.853 55.803 -0.007 0.000 0.862 102 Q CB -0.817 27.947 28.738 0.042 0.000 0.905 102 Q HN 0.717 nan 8.270 nan 0.000 0.429 103 W N -0.291 120.891 121.300 -0.197 0.000 2.409 103 W HA -0.040 4.541 4.660 -0.132 0.000 0.299 103 W C 1.678 177.894 176.519 -0.504 0.000 1.203 103 W CA 1.330 58.489 57.345 -0.309 0.000 1.298 103 W CB -0.432 28.884 29.460 -0.241 0.000 1.127 103 W HN 0.314 nan 8.180 nan 0.000 0.528 104 G N 0.596 109.105 108.800 -0.484 0.000 2.513 104 G HA2 -0.400 3.482 3.960 -0.131 0.000 0.219 104 G HA3 -0.400 3.482 3.960 -0.131 0.000 0.219 104 G C 1.418 175.888 174.900 -0.717 0.000 1.160 104 G CA 1.301 46.108 45.100 -0.488 0.000 0.767 104 G HN 0.400 nan 8.290 nan 0.000 0.571 105 Q N -0.494 118.936 119.800 -0.617 0.000 2.124 105 Q HA -0.075 4.186 4.340 -0.131 0.000 0.202 105 Q C 2.601 178.121 176.000 -0.799 0.000 0.977 105 Q CA 0.778 56.153 55.803 -0.713 0.000 0.850 105 Q CB -0.116 28.290 28.738 -0.553 0.000 0.901 105 Q HN 0.432 nan 8.270 nan 0.000 0.429 106 I N 0.093 120.236 120.570 -0.711 0.000 2.113 106 I HA -0.255 3.837 4.170 -0.131 0.000 0.238 106 I C 2.410 178.172 176.117 -0.593 0.000 1.070 106 I CA 0.966 61.838 61.300 -0.715 0.000 1.332 106 I CB -1.263 36.143 38.000 -0.990 0.000 1.044 106 I HN 0.124 nan 8.210 nan 0.000 0.402 107 V N 1.613 121.120 119.914 -0.678 0.000 2.231 107 V HA -0.375 3.666 4.120 -0.131 0.000 0.250 107 V C 2.439 178.552 176.094 0.033 0.000 1.058 107 V CA 2.528 64.698 62.300 -0.215 0.000 1.022 107 V CB -0.931 30.937 31.823 0.075 0.000 0.640 107 V HN 0.447 nan 8.190 nan 0.000 0.445 108 D N -0.545 119.724 120.400 -0.218 0.000 2.126 108 D HA -0.271 4.290 4.640 -0.131 0.000 0.190 108 D C 1.989 178.318 176.300 0.049 0.000 1.001 108 D CA 2.261 56.133 54.000 -0.214 0.000 0.841 108 D CB -0.378 39.918 40.800 -0.841 0.000 0.949 108 D HN 0.699 nan 8.370 nan 0.000 0.446 109 H N -1.039 117.909 119.070 -0.205 0.000 2.489 109 H HA -0.090 4.388 4.556 -0.131 0.000 0.293 109 H C 1.406 176.698 175.328 -0.060 0.000 1.066 109 H CA 0.791 56.753 56.048 -0.143 0.000 1.305 109 H CB 0.197 29.850 29.762 -0.182 0.000 1.386 109 H HN 0.300 nan 8.280 nan 0.000 0.551 110 D N 0.766 121.219 120.400 0.088 0.000 2.123 110 D HA -0.087 4.475 4.640 -0.131 0.000 0.200 110 D C 2.142 178.530 176.300 0.147 0.000 0.976 110 D CA 0.612 54.675 54.000 0.104 0.000 0.831 110 D CB 0.265 41.127 40.800 0.103 0.000 0.974 110 D HN 0.344 nan 8.370 nan 0.000 0.469 111 L N 0.138 121.470 121.223 0.182 0.000 2.127 111 L HA 0.070 4.331 4.340 -0.131 0.000 0.203 111 L C 0.627 177.583 176.870 0.144 0.000 1.080 111 L CA 0.669 55.618 54.840 0.182 0.000 0.768 111 L CB -0.023 42.202 42.059 0.277 0.000 0.924 111 L HN 0.050 nan 8.230 nan 0.000 0.444 112 D N -1.821 118.673 120.400 0.157 0.000 2.753 112 D HA 0.343 4.904 4.640 -0.131 0.000 0.224 112 D C -1.448 174.955 176.300 0.171 0.000 1.213 112 D CA -0.408 53.672 54.000 0.132 0.000 0.833 112 D CB 3.023 43.893 40.800 0.118 0.000 1.607 112 D HN -0.193 nan 8.370 nan 0.000 0.463 113 F N 0.927 120.849 119.950 -0.047 0.000 2.881 113 F HA 0.519 4.967 4.527 -0.130 0.000 0.348 113 F C -1.849 173.923 175.800 -0.048 0.000 1.240 113 F CA -0.897 57.056 58.000 -0.077 0.000 1.130 113 F CB 1.505 40.462 39.000 -0.072 0.000 1.417 113 F HN 0.601 nan 8.300 nan 0.000 0.585 114 A N 7.374 130.053 122.820 -0.235 0.000 2.540 114 A HA 0.736 4.977 4.320 -0.131 0.000 0.340 114 A C -2.738 174.567 177.584 -0.465 0.000 1.424 114 A CA -1.488 50.369 52.037 -0.300 0.000 0.940 114 A CB -0.334 18.687 19.000 0.036 0.000 1.149 114 A HN 0.428 nan 8.150 nan 0.000 0.505 115 P HA 0.187 nan 4.420 nan 0.000 0.271 115 P C 0.041 177.174 177.300 -0.278 0.000 1.218 115 P CA -0.080 62.659 63.100 -0.601 0.000 0.780 115 P CB 0.613 31.921 31.700 -0.653 0.000 0.901 116 E N 0.080 120.165 120.200 -0.192 0.000 2.425 116 E HA 0.121 4.392 4.350 -0.131 0.000 0.258 116 E C 0.252 176.773 176.600 -0.131 0.000 1.151 116 E CA -0.049 56.282 56.400 -0.116 0.000 0.958 116 E CB 0.115 29.746 29.700 -0.115 0.000 0.968 116 E HN 0.482 nan 8.360 nan 0.000 0.451 117 T N -1.345 113.174 114.554 -0.058 0.000 2.901 117 T HA 0.053 4.324 4.350 -0.131 0.000 0.301 117 T C 0.613 175.233 174.700 -0.133 0.000 1.012 117 T CA -0.514 61.536 62.100 -0.085 0.000 1.135 117 T CB 1.590 70.471 68.868 0.023 0.000 0.936 117 T HN 0.551 nan 8.240 nan 0.000 0.539 118 E N 1.480 121.583 120.200 -0.163 0.000 2.226 118 E HA 0.112 4.384 4.350 -0.131 0.000 0.238 118 E C 0.450 176.971 176.600 -0.132 0.000 0.859 118 E CA -0.301 55.994 56.400 -0.175 0.000 1.114 118 E CB -0.054 29.540 29.700 -0.177 0.000 1.184 118 E HN 0.575 nan 8.360 nan 0.000 0.517 119 L N 0.338 121.495 121.223 -0.110 0.000 4.063 119 L HA -0.234 4.028 4.340 -0.131 0.000 0.468 119 L C -0.278 176.551 176.870 -0.068 0.000 1.118 119 L CA 1.410 56.206 54.840 -0.073 0.000 0.814 119 L CB -1.294 40.741 42.059 -0.040 0.000 1.754 119 L HN 0.399 nan 8.230 nan 0.000 0.897 120 G N -1.087 107.652 108.800 -0.101 0.000 2.413 120 G HA2 0.600 4.481 3.960 -0.131 0.000 0.285 120 G HA3 0.600 4.481 3.960 -0.131 0.000 0.285 120 G C -1.020 173.804 174.900 -0.127 0.000 1.337 120 G CA 0.035 45.070 45.100 -0.109 0.000 1.324 120 G HN 0.061 nan 8.290 nan 0.000 0.611 121 S N 1.607 117.250 115.700 -0.095 0.000 2.548 121 S HA 0.503 4.894 4.470 -0.131 0.000 0.278 121 S C -0.029 174.530 174.600 -0.068 0.000 1.150 121 S CA -0.640 57.503 58.200 -0.094 0.000 0.907 121 S CB 1.573 64.720 63.200 -0.089 0.000 1.108 121 S HN 1.209 nan 8.310 nan 0.000 0.459 122 N N 2.276 120.933 118.700 -0.071 0.000 2.671 122 N HA -0.190 4.472 4.740 -0.131 0.000 0.261 122 N C -0.657 174.828 175.510 -0.042 0.000 1.053 122 N CA 1.288 54.305 53.050 -0.056 0.000 0.732 122 N CB -0.453 38.014 38.487 -0.033 0.000 0.887 122 N HN 0.823 nan 8.380 nan 0.000 0.546 123 E N -0.154 120.004 120.200 -0.069 0.000 2.331 123 E HA 0.180 4.451 4.350 -0.131 0.000 0.275 123 E C -0.310 176.258 176.600 -0.053 0.000 0.895 123 E CA -0.507 55.880 56.400 -0.023 0.000 0.753 123 E CB 0.943 30.632 29.700 -0.018 0.000 1.216 123 E HN 0.424 nan 8.360 nan 0.000 0.434 124 H N 1.137 120.236 119.070 0.047 0.000 2.563 124 H HA 0.073 4.550 4.556 -0.131 0.000 0.264 124 H C 1.788 177.183 175.328 0.110 0.000 0.957 124 H CA 1.094 57.188 56.048 0.076 0.000 1.173 124 H CB 0.774 30.578 29.762 0.069 0.000 1.420 124 H HN 0.353 nan 8.280 nan 0.000 0.551 125 S N 0.123 115.942 115.700 0.199 0.000 2.461 125 S HA -0.067 4.324 4.470 -0.131 0.000 0.228 125 S C 1.755 176.510 174.600 0.259 0.000 1.005 125 S CA 0.701 59.029 58.200 0.212 0.000 0.942 125 S CB 0.070 63.382 63.200 0.187 0.000 0.776 125 S HN 0.331 nan 8.310 nan 0.000 0.514 126 K N 0.189 120.698 120.400 0.182 0.000 2.211 126 K HA -0.019 4.223 4.320 -0.131 0.000 0.203 126 K C 1.778 178.517 176.600 0.231 0.000 1.050 126 K CA 1.667 58.076 56.287 0.204 0.000 0.945 126 K CB -0.161 32.343 32.500 0.005 0.000 0.732 126 K HN 0.416 nan 8.250 nan 0.000 0.451 127 T N 0.416 115.067 114.554 0.162 0.000 3.031 127 T HA -0.078 4.194 4.350 -0.131 0.000 0.254 127 T C 1.701 176.539 174.700 0.230 0.000 1.060 127 T CA 0.302 62.491 62.100 0.149 0.000 1.135 127 T CB 0.123 69.055 68.868 0.106 0.000 0.896 127 T HN 0.152 nan 8.240 nan 0.000 0.472 128 Q N 0.277 120.256 119.800 0.299 0.000 2.364 128 Q HA -0.091 4.170 4.340 -0.131 0.000 0.207 128 Q C 2.161 178.313 176.000 0.253 0.000 0.970 128 Q CA 0.807 56.819 55.803 0.349 0.000 0.888 128 Q CB -0.384 28.500 28.738 0.243 0.000 0.951 128 Q HN 0.524 nan 8.270 nan 0.000 0.469 129 c N -0.016 118.704 118.600 0.199 0.000 2.524 129 c HA 0.097 4.588 4.570 -0.131 0.000 0.284 129 c C 2.435 176.532 174.090 0.012 0.000 1.346 129 c CA 0.100 56.480 56.329 0.084 0.000 1.739 129 c CB -0.196 42.353 42.510 0.065 0.000 2.119 129 c HN 0.465 nan 8.230 nan 0.000 0.501 130 E N 0.775 121.014 120.200 0.065 0.000 2.028 130 E HA -0.135 4.136 4.350 -0.131 0.000 0.191 130 E C 2.133 178.661 176.600 -0.121 0.000 0.988 130 E CA 1.306 57.691 56.400 -0.026 0.000 0.799 130 E CB -0.193 29.536 29.700 0.048 0.000 0.755 130 E HN 0.671 nan 8.360 nan 0.000 0.447 131 E N -0.227 119.859 120.200 -0.190 0.000 2.033 131 E HA -0.107 4.164 4.350 -0.131 0.000 0.189 131 E C 2.040 178.351 176.600 -0.482 0.000 0.979 131 E CA 1.005 57.124 56.400 -0.468 0.000 0.802 131 E CB -0.434 28.716 29.700 -0.916 0.000 0.763 131 E HN 0.420 nan 8.360 nan 0.000 0.449 132 Y N -0.434 119.863 120.300 -0.005 0.000 2.478 132 Y HA 0.172 4.643 4.550 -0.131 0.000 0.261 132 Y C 0.952 176.822 175.900 -0.049 0.000 1.127 132 Y CA -0.240 57.849 58.100 -0.019 0.000 1.288 132 Y CB -0.088 38.371 38.460 -0.003 0.000 1.084 132 Y HN -0.034 nan 8.280 nan 0.000 0.530 133 c N 1.778 120.399 118.600 0.035 0.000 4.350 133 c HA -0.167 4.324 4.570 -0.131 0.000 0.302 133 c C 0.040 174.110 174.090 -0.034 0.000 1.390 133 c CA -1.020 55.279 56.329 -0.050 0.000 2.016 133 c CB -2.925 39.517 42.510 -0.114 0.000 1.271 133 c HN 0.234 nan 8.230 nan 0.000 0.760 134 I N 1.352 121.934 120.570 0.021 0.000 2.308 134 I HA 0.184 4.275 4.170 -0.131 0.000 0.293 134 I C 0.775 176.867 176.117 -0.040 0.000 1.078 134 I CA 0.538 61.832 61.300 -0.009 0.000 1.292 134 I CB 0.314 38.326 38.000 0.021 0.000 1.423 134 I HN 0.541 nan 8.210 nan 0.000 0.493 135 Q N 4.720 124.447 119.800 -0.121 0.000 2.286 135 Q HA 0.416 4.677 4.340 -0.131 0.000 0.290 135 Q C -0.077 175.836 176.000 -0.146 0.000 1.049 135 Q CA 0.212 55.890 55.803 -0.208 0.000 0.923 135 Q CB 0.724 29.189 28.738 -0.455 0.000 1.183 135 Q HN 0.947 nan 8.270 nan 0.000 0.383 136 G N 3.345 112.165 108.800 0.033 0.000 2.433 136 G HA2 0.255 4.136 3.960 -0.131 0.000 0.306 136 G HA3 0.255 4.136 3.960 -0.131 0.000 0.306 136 G C -1.223 173.892 174.900 0.358 0.000 1.627 136 G CA -0.222 45.007 45.100 0.214 0.000 0.893 136 G HN 0.751 nan 8.290 nan 0.000 0.648 137 D N 0.711 121.347 120.400 0.392 0.000 3.771 137 D HA -0.250 4.311 4.640 -0.131 0.000 0.145 137 D C 1.333 177.813 176.300 0.300 0.000 0.892 137 D CA 1.588 55.744 54.000 0.260 0.000 1.080 137 D CB -0.410 40.505 40.800 0.192 0.000 0.498 137 D HN 0.486 nan 8.370 nan 0.000 0.499 138 N N 0.145 119.013 118.700 0.281 0.000 2.521 138 N HA 0.000 4.662 4.740 -0.131 0.000 0.188 138 N C 0.511 176.278 175.510 0.428 0.000 1.146 138 N CA 0.302 53.558 53.050 0.345 0.000 0.893 138 N CB -0.283 38.394 38.487 0.317 0.000 0.975 138 N HN 0.369 nan 8.380 nan 0.000 0.451 139 c N 1.565 120.382 118.600 0.362 0.000 2.373 139 c HA 0.369 4.860 4.570 -0.131 0.000 0.354 139 c C -0.284 173.990 174.090 0.307 0.000 1.249 139 c CA -0.682 55.742 56.329 0.157 0.000 1.784 139 c CB -1.748 40.805 42.510 0.072 0.000 2.408 139 c HN 0.264 nan 8.230 nan 0.000 0.542 140 F N 9.242 129.258 119.950 0.109 0.000 2.660 140 F HA 0.482 4.930 4.527 -0.132 0.000 0.352 140 F C -2.556 173.238 175.800 -0.011 0.000 1.257 140 F CA -3.136 54.953 58.000 0.149 0.000 1.200 140 F CB 0.508 39.757 39.000 0.415 0.000 1.473 140 F HN 0.444 nan 8.300 nan 0.000 0.561 141 P HA 0.172 nan 4.420 nan 0.000 0.269 141 P C -0.185 176.821 177.300 -0.490 0.000 1.209 141 P CA 0.235 63.148 63.100 -0.312 0.000 0.776 141 P CB 0.933 32.477 31.700 -0.260 0.000 0.876 142 I N 3.400 123.694 120.570 -0.461 0.000 2.287 142 I HA 0.162 4.253 4.170 -0.131 0.000 0.290 142 I C 0.514 176.312 176.117 -0.533 0.000 1.069 142 I CA -0.464 60.542 61.300 -0.490 0.000 1.237 142 I CB 0.175 37.940 38.000 -0.392 0.000 1.418 142 I HN 0.115 nan 8.210 nan 0.000 0.481 143 M N 5.865 125.204 119.600 -0.437 0.000 2.238 143 M HA 0.298 4.700 4.480 -0.131 0.000 0.347 143 M C -0.213 175.875 176.300 -0.354 0.000 1.173 143 M CA 0.056 55.108 55.300 -0.413 0.000 1.147 143 M CB -0.105 32.353 32.600 -0.237 0.000 1.547 143 M HN 0.234 nan 8.290 nan 0.000 0.455 144 F N 3.983 123.861 119.950 -0.120 0.000 2.429 144 F HA 0.293 4.741 4.527 -0.132 0.000 0.348 144 F C -1.268 174.483 175.800 -0.082 0.000 1.109 144 F CA -1.469 56.470 58.000 -0.102 0.000 1.232 144 F CB 0.222 39.163 39.000 -0.098 0.000 1.157 144 F HN 0.408 nan 8.300 nan 0.000 0.564 145 P HA 0.074 nan 4.420 nan 0.000 0.277 145 P C -1.243 176.079 177.300 0.038 0.000 1.271 145 P CA -0.789 62.338 63.100 0.044 0.000 0.795 145 P CB 0.767 32.480 31.700 0.021 0.000 1.101 146 K N 0.890 121.297 120.400 0.012 0.000 2.412 146 K HA 0.017 4.258 4.320 -0.131 0.000 0.281 146 K C 0.096 176.691 176.600 -0.007 0.000 1.027 146 K CA 0.237 56.525 56.287 0.002 0.000 0.989 146 K CB -0.850 31.648 32.500 -0.003 0.000 0.935 146 K HN 0.515 nan 8.250 nan 0.000 0.475 147 N N 1.531 120.221 118.700 -0.017 0.000 2.937 147 N HA -0.182 4.479 4.740 -0.131 0.000 0.248 147 N C -1.427 174.054 175.510 -0.047 0.000 1.069 147 N CA 0.579 53.612 53.050 -0.029 0.000 0.822 147 N CB -0.687 37.787 38.487 -0.022 0.000 1.122 147 N HN 0.725 nan 8.380 nan 0.000 0.554 148 D N 0.488 120.850 120.400 -0.065 0.000 2.198 148 D HA 0.209 4.770 4.640 -0.131 0.000 0.245 148 D C -1.646 174.541 176.300 -0.188 0.000 1.079 148 D CA -1.970 51.960 54.000 -0.116 0.000 0.854 148 D CB 1.514 42.245 40.800 -0.115 0.000 1.148 148 D HN -0.074 nan 8.370 nan 0.000 0.456 149 P HA -0.031 nan 4.420 nan 0.000 0.222 149 P C 0.809 177.939 177.300 -0.282 0.000 1.147 149 P CA 0.890 63.879 63.100 -0.186 0.000 0.790 149 P CB 0.353 31.970 31.700 -0.138 0.000 0.780 150 K N -0.855 119.258 120.400 -0.480 0.000 2.439 150 K HA 0.014 4.255 4.320 -0.131 0.000 0.197 150 K C 1.845 178.016 176.600 -0.715 0.000 1.041 150 K CA 0.417 56.287 56.287 -0.694 0.000 0.970 150 K CB -0.455 31.387 32.500 -1.096 0.000 0.773 150 K HN 0.201 nan 8.250 nan 0.000 0.479 151 L N 1.081 121.982 121.223 -0.537 0.000 2.017 151 L HA -0.225 4.037 4.340 -0.131 0.000 0.208 151 L C 2.009 178.800 176.870 -0.131 0.000 1.073 151 L CA 1.572 56.277 54.840 -0.224 0.000 0.745 151 L CB -0.120 41.874 42.059 -0.108 0.000 0.894 151 L HN 0.112 nan 8.230 nan 0.000 0.432 152 K N -1.515 118.803 120.400 -0.136 0.000 2.211 152 K HA -0.088 4.153 4.320 -0.131 0.000 0.203 152 K C 1.823 178.373 176.600 -0.084 0.000 1.050 152 K CA 1.514 57.748 56.287 -0.088 0.000 0.945 152 K CB -0.029 32.423 32.500 -0.080 0.000 0.732 152 K HN 0.269 nan 8.250 nan 0.000 0.451 153 T N 0.162 114.645 114.554 -0.119 0.000 3.046 153 T HA 0.040 4.312 4.350 -0.131 0.000 0.242 153 T C 1.633 176.287 174.700 -0.077 0.000 1.018 153 T CA 0.527 62.571 62.100 -0.093 0.000 1.131 153 T CB 0.327 69.132 68.868 -0.105 0.000 0.904 153 T HN 0.144 nan 8.240 nan 0.000 0.459 154 Q N -0.345 119.392 119.800 -0.105 0.000 2.481 154 Q HA 0.464 4.726 4.340 -0.131 0.000 0.219 154 Q C 1.101 177.113 176.000 0.019 0.000 0.920 154 Q CA 0.416 56.192 55.803 -0.046 0.000 0.915 154 Q CB 1.089 29.794 28.738 -0.055 0.000 1.057 154 Q HN 0.490 nan 8.270 nan 0.000 0.581 155 G N -0.033 108.820 108.800 0.089 0.000 2.398 155 G HA2 -0.014 3.867 3.960 -0.131 0.000 0.251 155 G HA3 -0.014 3.867 3.960 -0.131 0.000 0.251 155 G C -0.807 174.242 174.900 0.247 0.000 1.277 155 G CA -0.578 44.587 45.100 0.109 0.000 0.927 155 G HN -0.105 nan 8.290 nan 0.000 0.477 156 K N -0.654 119.810 120.400 0.107 0.000 2.356 156 K HA 0.324 4.565 4.320 -0.131 0.000 0.195 156 K C 0.608 177.069 176.600 -0.232 0.000 1.037 156 K CA 1.112 57.436 56.287 0.062 0.000 1.014 156 K CB 0.268 32.757 32.500 -0.018 0.000 0.815 156 K HN 0.907 nan 8.250 nan 0.000 0.507 157 c N -2.046 116.268 118.600 -0.476 0.000 3.284 157 c HA 0.581 5.072 4.570 -0.131 0.000 0.348 157 c C -1.538 172.078 174.090 -0.790 0.000 1.448 157 c CA -1.359 54.411 56.329 -0.932 0.000 1.223 157 c CB 0.795 42.995 42.510 -0.517 0.000 1.588 157 c HN 0.034 nan 8.230 nan 0.000 0.451 158 M N 2.911 122.072 119.600 -0.732 0.000 2.294 158 M HA 0.512 4.914 4.480 -0.131 0.000 0.335 158 M C -2.485 173.641 176.300 -0.290 0.000 1.079 158 M CA -1.542 53.445 55.300 -0.521 0.000 0.982 158 M CB 2.198 34.490 32.600 -0.513 0.000 1.651 158 M HN 0.588 nan 8.290 nan 0.000 0.437 159 P HA 0.142 nan 4.420 nan 0.000 0.268 159 P C -1.370 175.933 177.300 0.006 0.000 1.205 159 P CA 0.185 63.173 63.100 -0.187 0.000 0.771 159 P CB 0.481 32.070 31.700 -0.185 0.000 0.858 160 F N 3.631 123.339 119.950 -0.404 0.000 2.588 160 F HA 0.527 4.975 4.527 -0.131 0.000 0.318 160 F C -1.857 173.741 175.800 -0.337 0.000 1.155 160 F CA -0.996 56.889 58.000 -0.193 0.000 0.967 160 F CB 1.187 40.096 39.000 -0.152 0.000 1.236 160 F HN 0.073 nan 8.300 nan 0.000 0.455 161 F N 4.945 124.817 119.950 -0.130 0.000 2.482 161 F HA 0.591 5.039 4.527 -0.132 0.000 0.331 161 F C 0.399 176.175 175.800 -0.040 0.000 1.115 161 F CA -0.922 57.100 58.000 0.037 0.000 0.955 161 F CB 1.553 40.551 39.000 -0.003 0.000 1.136 161 F HN 0.295 nan 8.300 nan 0.000 0.452 162 R N 1.513 122.252 120.500 0.398 0.000 2.698 162 R HA 0.385 4.646 4.340 -0.131 0.000 0.266 162 R C 0.152 176.591 176.300 0.231 0.000 1.026 162 R CA -0.214 56.113 56.100 0.378 0.000 1.102 162 R CB 0.313 30.820 30.300 0.345 0.000 0.978 162 R HN 0.763 nan 8.270 nan 0.000 0.436 163 A N 1.736 124.700 122.820 0.240 0.000 2.366 163 A HA 0.374 4.615 4.320 -0.131 0.000 0.249 163 A C 0.674 178.334 177.584 0.127 0.000 1.084 163 A CA 0.076 52.202 52.037 0.149 0.000 0.794 163 A CB 0.269 19.427 19.000 0.263 0.000 1.034 163 A HN 0.773 nan 8.150 nan 0.000 0.491 164 G N -0.662 108.136 108.800 -0.003 0.000 2.664 164 G HA2 0.479 4.360 3.960 -0.131 0.000 0.242 164 G HA3 0.479 4.360 3.960 -0.131 0.000 0.242 164 G C -0.361 174.540 174.900 0.001 0.000 1.225 164 G CA 0.142 45.189 45.100 -0.088 0.000 0.849 164 G HN 1.158 nan 8.290 nan 0.000 0.581 165 F N -0.540 119.338 119.950 -0.119 0.000 2.629 165 F HA 0.667 5.115 4.527 -0.131 0.000 0.316 165 F C 0.246 175.965 175.800 -0.135 0.000 1.081 165 F CA -1.510 56.415 58.000 -0.125 0.000 0.954 165 F CB 0.445 39.377 39.000 -0.113 0.000 1.337 165 F HN 0.640 nan 8.300 nan 0.000 0.474 166 V N -0.700 119.239 119.914 0.041 0.000 3.996 166 V HA -0.084 3.958 4.120 -0.131 0.000 0.296 166 V C 1.289 177.336 176.094 -0.078 0.000 1.074 166 V CA -0.080 62.204 62.300 -0.027 0.000 1.132 166 V CB -0.532 31.275 31.823 -0.026 0.000 1.161 166 V HN 1.257 nan 8.190 nan 0.000 0.475 167 c N -0.300 118.220 118.600 -0.133 0.000 2.345 167 c HA -0.159 4.332 4.570 -0.131 0.000 0.259 167 c C -0.185 173.751 174.090 -0.256 0.000 1.081 167 c CA 2.141 58.364 56.329 -0.178 0.000 1.854 167 c CB -2.961 39.428 42.510 -0.203 0.000 2.127 167 c HN 0.963 nan 8.230 nan 0.000 0.432 168 P HA 0.386 nan 4.420 nan 0.000 0.346 168 P C 0.465 177.483 177.300 -0.470 0.000 1.325 168 P CA 0.839 63.750 63.100 -0.315 0.000 0.803 168 P CB 0.409 31.949 31.700 -0.267 0.000 1.856 169 T N -4.997 109.291 114.554 -0.442 0.000 3.421 169 T HA 0.221 4.492 4.350 -0.131 0.000 0.277 169 T C -2.108 172.430 174.700 -0.271 0.000 0.867 169 T CA 0.193 61.865 62.100 -0.713 0.000 0.957 169 T CB -1.368 67.226 68.868 -0.457 0.000 1.225 169 T HN 0.223 nan 8.240 nan 0.000 0.544 170 P HA 0.196 nan 4.420 nan 0.000 0.298 170 P C -1.767 175.688 177.300 0.259 0.000 1.404 170 P CA 0.011 63.172 63.100 0.101 0.000 0.795 170 P CB -0.765 30.967 31.700 0.053 0.000 1.842 171 P HA -0.080 nan 4.420 nan 0.000 0.202 171 P C -0.205 177.244 177.300 0.249 0.000 1.189 171 P CA 0.913 64.113 63.100 0.167 0.000 0.921 171 P CB -0.342 31.417 31.700 0.098 0.000 0.756 172 Y N -1.202 119.124 120.300 0.043 0.000 2.501 172 Y HA -0.281 4.190 4.550 -0.131 0.000 0.023 172 Y C 0.886 176.743 175.900 -0.072 0.000 1.697 172 Y CA 0.779 58.880 58.100 0.001 0.000 1.423 172 Y CB -1.107 37.388 38.460 0.058 0.000 2.068 172 Y HN 0.404 nan 8.280 nan 0.000 0.253 173 Q N -0.956 118.307 119.800 -0.896 0.000 1.784 173 Q HA 0.315 4.576 4.340 -0.131 0.000 0.191 173 Q C 0.656 176.271 176.000 -0.641 0.000 0.694 173 Q CA 0.359 55.802 55.803 -0.599 0.000 0.794 173 Q CB 0.228 28.757 28.738 -0.347 0.000 1.209 173 Q HN 0.383 nan 8.270 nan 0.000 0.406 174 S N 2.193 117.279 115.700 -1.024 0.000 2.074 174 S HA 0.236 4.627 4.470 -0.131 0.000 0.169 174 S C 1.054 175.528 174.600 -0.208 0.000 1.394 174 S CA 0.163 58.089 58.200 -0.457 0.000 1.971 174 S CB -0.348 62.703 63.200 -0.248 0.000 0.449 174 S HN 0.473 nan 8.310 nan 0.000 0.364 175 L N 0.386 121.586 121.223 -0.038 0.000 2.553 175 L HA 0.654 4.915 4.340 -0.131 0.000 0.185 175 L C 0.548 177.401 176.870 -0.029 0.000 1.137 175 L CA -0.882 53.961 54.840 0.005 0.000 0.919 175 L CB -0.596 41.518 42.059 0.092 0.000 1.560 175 L HN 0.459 nan 8.230 nan 0.000 0.515 176 A N -0.112 122.703 122.820 -0.007 0.000 2.448 176 A HA 0.262 4.504 4.320 -0.131 0.000 0.239 176 A C 0.245 177.793 177.584 -0.060 0.000 1.080 176 A CA -0.219 51.797 52.037 -0.036 0.000 0.779 176 A CB -0.069 18.962 19.000 0.052 0.000 1.026 176 A HN 0.742 nan 8.150 nan 0.000 0.499 177 R N 0.902 121.310 120.500 -0.152 0.000 2.229 177 R HA 0.322 4.583 4.340 -0.131 0.000 0.328 177 R C -1.079 175.230 176.300 0.016 0.000 1.009 177 R CA -0.231 55.765 56.100 -0.173 0.000 0.864 177 R CB 0.484 30.483 30.300 -0.502 0.000 1.085 177 R HN 0.705 nan 8.270 nan 0.000 0.453 178 E N 3.789 123.997 120.200 0.014 0.000 2.158 178 E HA 0.153 4.424 4.350 -0.131 0.000 0.271 178 E C -0.748 175.852 176.600 0.001 0.000 0.911 178 E CA -0.956 55.442 56.400 -0.003 0.000 0.767 178 E CB 1.912 31.575 29.700 -0.061 0.000 1.120 178 E HN 0.523 nan 8.360 nan 0.000 0.405 179 Q N 1.017 120.771 119.800 -0.076 0.000 2.443 179 Q HA 0.368 4.629 4.340 -0.131 0.000 0.232 179 Q C 0.062 176.013 176.000 -0.082 0.000 1.026 179 Q CA 0.003 55.730 55.803 -0.127 0.000 0.924 179 Q CB 0.809 29.302 28.738 -0.408 0.000 1.256 179 Q HN 0.472 nan 8.270 nan 0.000 0.519 180 I N 1.491 122.006 120.570 -0.092 0.000 2.428 180 I HA 0.180 4.271 4.170 -0.131 0.000 0.296 180 I C -0.066 175.993 176.117 -0.098 0.000 0.985 180 I CA -0.637 60.604 61.300 -0.098 0.000 1.260 180 I CB 1.062 38.978 38.000 -0.140 0.000 1.389 180 I HN 0.465 nan 8.210 nan 0.000 0.484 181 N N 4.555 123.216 118.700 -0.064 0.000 2.457 181 N HA 0.340 5.001 4.740 -0.131 0.000 0.250 181 N C 0.218 175.711 175.510 -0.028 0.000 0.982 181 N CA -0.254 52.774 53.050 -0.037 0.000 0.941 181 N CB 1.806 40.286 38.487 -0.012 0.000 1.120 181 N HN 0.717 nan 8.380 nan 0.000 0.505 182 A N 2.667 125.464 122.820 -0.038 0.000 2.251 182 A HA 0.171 4.412 4.320 -0.131 0.000 0.209 182 A C 0.642 178.321 177.584 0.158 0.000 1.187 182 A CA 0.389 52.436 52.037 0.017 0.000 0.823 182 A CB -0.202 18.740 19.000 -0.096 0.000 0.846 182 A HN 0.485 nan 8.150 nan 0.000 0.486 183 V N -3.479 116.531 119.914 0.160 0.000 3.158 183 V HA 0.763 4.805 4.120 -0.131 0.000 0.315 183 V C 0.075 176.230 176.094 0.102 0.000 1.148 183 V CA -0.299 62.096 62.300 0.159 0.000 1.042 183 V CB 0.959 32.890 31.823 0.180 0.000 1.101 183 V HN 0.325 nan 8.190 nan 0.000 0.448 184 T N -1.154 113.467 114.554 0.113 0.000 2.910 184 T HA 0.296 4.567 4.350 -0.131 0.000 0.293 184 T C 0.864 175.560 174.700 -0.008 0.000 1.015 184 T CA 0.353 62.503 62.100 0.084 0.000 1.094 184 T CB 1.114 70.109 68.868 0.212 0.000 0.968 184 T HN 0.774 nan 8.240 nan 0.000 0.521 185 S N 1.198 116.747 115.700 -0.252 0.000 2.561 185 S HA 0.189 4.581 4.470 -0.131 0.000 0.225 185 S C -0.014 174.406 174.600 -0.301 0.000 0.977 185 S CA 0.029 58.027 58.200 -0.337 0.000 0.926 185 S CB -0.518 62.406 63.200 -0.460 0.000 0.769 185 S HN 0.638 nan 8.310 nan 0.000 0.533 186 F N 0.883 120.939 119.950 0.178 0.000 2.385 186 F HA 0.363 4.811 4.527 -0.132 0.000 0.336 186 F C 0.473 176.427 175.800 0.256 0.000 1.100 186 F CA -1.161 56.978 58.000 0.232 0.000 1.116 186 F CB 0.403 39.542 39.000 0.232 0.000 1.166 186 F HN -0.112 nan 8.300 nan 0.000 0.511 187 L N 3.851 125.385 121.223 0.518 0.000 2.451 187 L HA 0.076 4.337 4.340 -0.131 0.000 0.272 187 L C -0.130 176.971 176.870 0.386 0.000 1.258 187 L CA 0.187 55.299 54.840 0.452 0.000 1.132 187 L CB -0.649 41.757 42.059 0.578 0.000 1.361 187 L HN 0.732 nan 8.230 nan 0.000 0.438 188 D N 1.724 122.320 120.400 0.325 0.000 2.620 188 D HA 0.137 4.699 4.640 -0.131 0.000 0.260 188 D C 0.691 177.142 176.300 0.252 0.000 1.367 188 D CA 0.170 54.334 54.000 0.273 0.000 0.805 188 D CB 0.502 41.462 40.800 0.265 0.000 1.096 188 D HN 0.283 nan 8.370 nan 0.000 0.488 189 A N 0.757 123.714 122.820 0.229 0.000 2.822 189 A HA -0.246 3.995 4.320 -0.131 0.000 0.287 189 A C 1.746 179.443 177.584 0.187 0.000 1.479 189 A CA 1.151 53.300 52.037 0.187 0.000 0.779 189 A CB -2.590 16.569 19.000 0.264 0.000 1.022 189 A HN 0.786 nan 8.150 nan 0.000 0.532 190 S N -0.632 115.173 115.700 0.174 0.000 2.474 190 S HA -0.047 4.344 4.470 -0.131 0.000 0.235 190 S C 1.706 176.355 174.600 0.082 0.000 0.997 190 S CA 1.177 59.473 58.200 0.161 0.000 0.949 190 S CB -0.773 62.524 63.200 0.162 0.000 0.766 190 S HN 1.724 nan 8.310 nan 0.000 0.517 191 L N -0.829 120.419 121.223 0.042 0.000 2.313 191 L HA 0.198 4.459 4.340 -0.131 0.000 0.214 191 L C 1.935 178.826 176.870 0.036 0.000 1.119 191 L CA 0.561 55.425 54.840 0.040 0.000 0.809 191 L CB -0.486 41.587 42.059 0.023 0.000 0.933 191 L HN 0.151 nan 8.230 nan 0.000 0.449 192 V N -0.541 119.293 119.914 -0.134 0.000 2.426 192 V HA -0.114 3.927 4.120 -0.131 0.000 0.242 192 V C 1.957 177.765 176.094 -0.477 0.000 1.036 192 V CA 1.344 63.417 62.300 -0.378 0.000 1.044 192 V CB -0.592 30.799 31.823 -0.720 0.000 0.688 192 V HN 0.369 nan 8.190 nan 0.000 0.462 193 Y N 0.780 121.065 120.300 -0.025 0.000 2.500 193 Y HA 0.538 5.004 4.550 -0.140 0.000 0.270 193 Y C 1.372 177.272 175.900 -0.001 0.000 1.134 193 Y CA 0.323 58.415 58.100 -0.014 0.000 1.293 193 Y CB -0.160 38.295 38.460 -0.007 0.000 1.063 193 Y HN 0.348 nan 8.280 nan 0.000 0.534 194 G N -0.314 108.536 108.800 0.084 0.000 2.699 194 G HA2 -0.151 3.730 3.960 -0.131 0.000 0.686 194 G HA3 -0.151 3.730 3.960 -0.131 0.000 0.686 194 G C 0.270 175.235 174.900 0.108 0.000 1.301 194 G CA -0.194 44.934 45.100 0.047 0.000 0.816 194 G HN 0.040 nan 8.290 nan 0.000 0.595 195 S N 0.161 115.927 115.700 0.110 0.000 2.603 195 S HA 0.294 4.685 4.470 -0.131 0.000 0.232 195 S C 0.449 175.121 174.600 0.119 0.000 1.016 195 S CA 0.406 58.684 58.200 0.130 0.000 0.976 195 S CB 0.418 63.705 63.200 0.146 0.000 0.921 195 S HN 0.567 nan 8.310 nan 0.000 0.516 196 E N 1.114 121.381 120.200 0.111 0.000 2.222 196 E HA 0.269 4.540 4.350 -0.131 0.000 0.267 196 E C -2.202 174.442 176.600 0.074 0.000 0.884 196 E CA -2.380 54.077 56.400 0.095 0.000 0.764 196 E CB 1.783 31.550 29.700 0.112 0.000 1.169 196 E HN -0.158 nan 8.360 nan 0.000 0.413 197 P HA -0.274 nan 4.420 nan 0.000 0.216 197 P C 1.318 178.635 177.300 0.028 0.000 1.154 197 P CA 1.630 64.754 63.100 0.040 0.000 0.865 197 P CB 0.212 31.931 31.700 0.033 0.000 0.789 198 S N -0.632 115.089 115.700 0.036 0.000 2.338 198 S HA -0.160 4.231 4.470 -0.131 0.000 0.218 198 S C 1.928 176.546 174.600 0.030 0.000 1.032 198 S CA 1.162 59.380 58.200 0.030 0.000 0.999 198 S CB -1.706 61.518 63.200 0.039 0.000 0.905 198 S HN 0.013 nan 8.310 nan 0.000 0.439 199 L N 2.650 123.903 121.223 0.050 0.000 2.012 199 L HA 0.080 4.341 4.340 -0.131 0.000 0.210 199 L C 2.703 179.574 176.870 0.001 0.000 1.073 199 L CA 1.946 56.802 54.840 0.027 0.000 0.748 199 L CB -1.415 40.661 42.059 0.027 0.000 0.891 199 L HN 0.383 nan 8.230 nan 0.000 0.431 200 A N -1.762 121.073 122.820 0.025 0.000 1.978 200 A HA -0.243 3.998 4.320 -0.131 0.000 0.220 200 A C 2.535 180.109 177.584 -0.017 0.000 1.170 200 A CA 2.042 54.103 52.037 0.041 0.000 0.636 200 A CB -0.980 18.070 19.000 0.083 0.000 0.810 200 A HN 0.571 nan 8.150 nan 0.000 0.448 201 S N -1.346 114.334 115.700 -0.033 0.000 2.406 201 S HA -0.058 4.333 4.470 -0.131 0.000 0.224 201 S C 2.178 176.744 174.600 -0.056 0.000 1.030 201 S CA 0.730 58.889 58.200 -0.068 0.000 0.958 201 S CB -0.342 62.828 63.200 -0.049 0.000 0.811 201 S HN 0.583 nan 8.310 nan 0.000 0.489 202 R N 0.137 120.619 120.500 -0.030 0.000 2.096 202 R HA -0.013 4.248 4.340 -0.131 0.000 0.235 202 R C 1.697 177.976 176.300 -0.035 0.000 1.127 202 R CA 1.061 57.147 56.100 -0.024 0.000 0.968 202 R CB -0.419 29.877 30.300 -0.008 0.000 0.861 202 R HN 0.348 nan 8.270 nan 0.000 0.440 203 L N 0.485 121.682 121.223 -0.043 0.000 2.376 203 L HA -0.026 4.235 4.340 -0.131 0.000 0.219 203 L C 0.787 177.629 176.870 -0.046 0.000 1.133 203 L CA 1.245 56.056 54.840 -0.049 0.000 0.816 203 L CB -0.393 41.640 42.059 -0.044 0.000 0.933 203 L HN -0.008 nan 8.230 nan 0.000 0.449 204 R N -0.012 120.447 120.500 -0.069 0.000 2.457 204 R HA 0.175 4.436 4.340 -0.131 0.000 0.284 204 R C 0.072 176.338 176.300 -0.057 0.000 1.024 204 R CA -0.592 55.453 56.100 -0.092 0.000 1.025 204 R CB 0.491 30.654 30.300 -0.227 0.000 1.063 204 R HN -0.102 nan 8.270 nan 0.000 0.493 205 N N 3.239 121.922 118.700 -0.028 0.000 2.558 205 N HA 0.086 4.747 4.740 -0.131 0.000 0.233 205 N C 0.026 175.525 175.510 -0.019 0.000 1.038 205 N CA -0.039 53.007 53.050 -0.008 0.000 0.934 205 N CB 0.534 39.035 38.487 0.023 0.000 1.175 205 N HN 0.538 nan 8.380 nan 0.000 0.512 206 L N 1.372 122.577 121.223 -0.030 0.000 2.628 206 L HA 0.155 4.416 4.340 -0.131 0.000 0.229 206 L C 1.458 178.321 176.870 -0.012 0.000 1.137 206 L CA -0.012 54.808 54.840 -0.033 0.000 0.909 206 L CB 0.084 42.113 42.059 -0.050 0.000 1.137 206 L HN 0.315 nan 8.230 nan 0.000 0.470 207 S N -0.392 115.307 115.700 -0.001 0.000 2.461 207 S HA -0.006 4.385 4.470 -0.131 0.000 0.228 207 S C 0.912 175.519 174.600 0.012 0.000 1.005 207 S CA 0.465 58.669 58.200 0.008 0.000 0.942 207 S CB 0.003 63.212 63.200 0.015 0.000 0.776 207 S HN 0.559 nan 8.310 nan 0.000 0.514 208 S N 1.008 116.717 115.700 0.014 0.000 2.541 208 S HA 0.504 4.896 4.470 -0.131 0.000 0.280 208 S C -3.139 171.473 174.600 0.021 0.000 1.112 208 S CA -1.469 56.743 58.200 0.020 0.000 0.925 208 S CB 2.047 65.263 63.200 0.027 0.000 1.067 208 S HN -0.042 nan 8.310 nan 0.000 0.479 209 P HA 0.328 nan 4.420 nan 0.000 0.228 209 P C 0.049 177.375 177.300 0.043 0.000 1.764 209 P CA -0.235 62.882 63.100 0.029 0.000 0.929 209 P CB -0.346 31.372 31.700 0.030 0.000 1.675 210 L N -1.322 119.928 121.223 0.045 0.000 2.640 210 L HA 0.314 4.575 4.340 -0.131 0.000 0.230 210 L C 1.554 178.468 176.870 0.072 0.000 1.123 210 L CA 0.462 55.332 54.840 0.051 0.000 0.900 210 L CB -0.510 41.573 42.059 0.040 0.000 1.146 210 L HN 0.169 nan 8.230 nan 0.000 0.484 211 G N 1.146 110.000 108.800 0.090 0.000 2.179 211 G HA2 -0.287 3.594 3.960 -0.131 0.000 0.257 211 G HA3 -0.287 3.594 3.960 -0.131 0.000 0.257 211 G C 0.215 175.275 174.900 0.267 0.000 1.010 211 G CA 0.134 45.332 45.100 0.164 0.000 0.736 211 G HN 0.251 nan 8.290 nan 0.000 0.513 212 L N -0.123 121.211 121.223 0.185 0.000 2.439 212 L HA 0.546 4.808 4.340 -0.131 0.000 0.261 212 L C 1.196 178.204 176.870 0.230 0.000 1.153 212 L CA -0.827 54.146 54.840 0.222 0.000 0.808 212 L CB 0.581 42.711 42.059 0.118 0.000 1.126 212 L HN 0.045 nan 8.230 nan 0.000 0.460 213 M N 1.524 121.268 119.600 0.240 0.000 2.233 213 M HA 0.285 4.686 4.480 -0.131 0.000 0.355 213 M C 0.171 176.484 176.300 0.022 0.000 1.191 213 M CA -0.580 54.770 55.300 0.084 0.000 1.101 213 M CB 1.287 33.883 32.600 -0.008 0.000 1.592 213 M HN 0.681 nan 8.290 nan 0.000 0.461 214 A N 3.557 126.368 122.820 -0.016 0.000 2.566 214 A HA 0.347 4.589 4.320 -0.131 0.000 0.245 214 A C 0.235 177.770 177.584 -0.082 0.000 1.056 214 A CA -0.268 51.748 52.037 -0.036 0.000 0.757 214 A CB -0.329 18.646 19.000 -0.041 0.000 0.979 214 A HN 0.798 nan 8.150 nan 0.000 0.508 215 V N 1.801 121.656 119.914 -0.099 0.000 3.177 215 V HA 0.518 4.559 4.120 -0.131 0.000 0.319 215 V C 0.451 176.395 176.094 -0.251 0.000 1.125 215 V CA -1.411 60.762 62.300 -0.212 0.000 1.029 215 V CB 1.528 33.179 31.823 -0.285 0.000 1.119 215 V HN 0.883 nan 8.190 nan 0.000 0.452 216 N N 1.249 119.707 118.700 -0.405 0.000 2.492 216 N HA 0.109 4.771 4.740 -0.131 0.000 0.260 216 N C 0.250 175.545 175.510 -0.358 0.000 1.215 216 N CA -0.012 52.786 53.050 -0.420 0.000 0.923 216 N CB 1.332 39.491 38.487 -0.547 0.000 1.092 216 N HN 0.774 nan 8.380 nan 0.000 0.448 217 Q N 1.870 121.593 119.800 -0.127 0.000 2.378 217 Q HA 0.059 4.320 4.340 -0.131 0.000 0.229 217 Q C 0.650 176.748 176.000 0.163 0.000 0.882 217 Q CA 0.511 56.367 55.803 0.089 0.000 0.936 217 Q CB 0.286 29.093 28.738 0.115 0.000 1.092 217 Q HN 0.590 nan 8.270 nan 0.000 0.535 218 E N 0.836 121.093 120.200 0.095 0.000 2.299 218 E HA 0.177 4.448 4.350 -0.131 0.000 0.193 218 E C -0.214 176.517 176.600 0.218 0.000 0.998 218 E CA 0.358 56.877 56.400 0.199 0.000 0.851 218 E CB 0.604 30.498 29.700 0.323 0.000 0.795 218 E HN 0.226 nan 8.360 nan 0.000 0.492 219 A N -0.550 122.326 122.820 0.094 0.000 2.520 219 A HA 0.629 4.871 4.320 -0.131 0.000 0.298 219 A C -1.759 175.803 177.584 -0.036 0.000 1.051 219 A CA -0.748 51.410 52.037 0.202 0.000 0.690 219 A CB 0.726 19.904 19.000 0.297 0.000 1.281 219 A HN 0.122 nan 8.150 nan 0.000 0.402 220 W N 0.007 121.351 121.300 0.074 0.000 2.902 220 W HA 0.600 5.180 4.660 -0.134 0.000 0.346 220 W C -0.747 175.535 176.519 -0.396 0.000 1.139 220 W CA 0.067 57.280 57.345 -0.220 0.000 1.139 220 W CB 1.920 31.303 29.460 -0.128 0.000 1.439 220 W HN 0.668 nan 8.180 nan 0.000 0.558 221 D N 0.489 120.660 120.400 -0.382 0.000 2.412 221 D HA 0.194 4.755 4.640 -0.131 0.000 0.276 221 D C -0.207 176.056 176.300 -0.062 0.000 1.196 221 D CA -0.126 53.644 54.000 -0.383 0.000 0.905 221 D CB -0.360 40.026 40.800 -0.690 0.000 1.081 221 D HN 0.488 nan 8.370 nan 0.000 0.502 222 H N 2.242 121.358 119.070 0.076 0.000 2.756 222 H HA -0.154 4.323 4.556 -0.132 0.000 0.315 222 H C 1.266 176.674 175.328 0.133 0.000 1.210 222 H CA 1.211 57.319 56.048 0.099 0.000 1.150 222 H CB -1.387 28.454 29.762 0.130 0.000 1.463 222 H HN 0.819 nan 8.280 nan 0.000 0.427 223 G N -0.919 107.986 108.800 0.175 0.000 2.162 223 G HA2 -0.304 3.578 3.960 -0.131 0.000 0.260 223 G HA3 -0.304 3.578 3.960 -0.131 0.000 0.260 223 G C 0.306 175.334 174.900 0.213 0.000 0.976 223 G CA 0.496 45.657 45.100 0.102 0.000 0.655 223 G HN 0.493 nan 8.290 nan 0.000 0.533 224 L N -0.189 121.171 121.223 0.228 0.000 2.313 224 L HA 0.852 5.113 4.340 -0.131 0.000 0.268 224 L C 0.856 177.710 176.870 -0.027 0.000 1.010 224 L CA -0.792 54.105 54.840 0.096 0.000 0.814 224 L CB 1.739 43.752 42.059 -0.077 0.000 1.304 224 L HN 0.230 nan 8.230 nan 0.000 0.441 225 A N 0.573 123.262 122.820 -0.218 0.000 2.302 225 A HA 0.586 4.827 4.320 -0.131 0.000 0.285 225 A C -1.144 176.072 177.584 -0.614 0.000 1.105 225 A CA -0.105 51.593 52.037 -0.565 0.000 0.816 225 A CB 0.326 19.098 19.000 -0.380 0.000 1.067 225 A HN 0.592 nan 8.150 nan 0.000 0.489 226 Y N -0.011 119.923 120.300 -0.610 0.000 2.602 226 Y HA 0.495 4.966 4.550 -0.131 0.000 0.330 226 Y C 0.432 175.959 175.900 -0.622 0.000 1.114 226 Y CA -0.985 56.756 58.100 -0.599 0.000 1.182 226 Y CB 1.376 39.492 38.460 -0.573 0.000 1.305 226 Y HN 0.528 nan 8.280 nan 0.000 0.502 227 L N 2.674 123.554 121.223 -0.572 0.000 2.464 227 L HA 0.217 4.479 4.340 -0.131 0.000 0.264 227 L C -2.320 174.354 176.870 -0.328 0.000 1.199 227 L CA -1.720 52.842 54.840 -0.463 0.000 0.818 227 L CB 0.326 42.062 42.059 -0.538 0.000 1.102 227 L HN 0.291 nan 8.230 nan 0.000 0.473 228 P HA 0.085 nan 4.420 nan 0.000 0.275 228 P C -0.707 176.602 177.300 0.015 0.000 1.227 228 P CA -0.252 62.760 63.100 -0.145 0.000 0.781 228 P CB 0.342 31.995 31.700 -0.077 0.000 0.906 229 F N 1.237 121.250 119.950 0.105 0.000 2.485 229 F HA 0.112 4.562 4.527 -0.129 0.000 0.327 229 F C 1.517 177.338 175.800 0.035 0.000 1.203 229 F CA 0.287 58.332 58.000 0.075 0.000 1.295 229 F CB -0.161 38.853 39.000 0.023 0.000 1.191 229 F HN 0.260 nan 8.300 nan 0.000 0.588 230 N N 1.728 120.573 118.700 0.242 0.000 2.455 230 N HA 0.015 4.677 4.740 -0.131 0.000 0.280 230 N C 0.866 176.432 175.510 0.094 0.000 1.055 230 N CA -0.081 53.046 53.050 0.127 0.000 0.961 230 N CB 0.523 39.067 38.487 0.095 0.000 1.121 230 N HN 0.532 nan 8.380 nan 0.000 0.476 231 N N 3.131 121.878 118.700 0.079 0.000 2.025 231 N HA -0.173 4.488 4.740 -0.131 0.000 0.194 231 N C -0.111 175.419 175.510 0.034 0.000 1.044 231 N CA 1.200 54.283 53.050 0.055 0.000 0.851 231 N CB -0.054 38.463 38.487 0.050 0.000 1.036 231 N HN 0.577 nan 8.380 nan 0.000 0.422 232 K N 1.353 121.776 120.400 0.037 0.000 2.511 232 K HA -0.032 4.209 4.320 -0.131 0.000 0.280 232 K C -0.607 175.994 176.600 0.002 0.000 1.008 232 K CA 0.766 57.064 56.287 0.019 0.000 1.050 232 K CB 0.365 32.880 32.500 0.026 0.000 0.889 232 K HN 0.102 nan 8.250 nan 0.000 0.484 233 K N 4.127 124.521 120.400 -0.010 0.000 2.426 233 K HA 0.373 4.615 4.320 -0.131 0.000 0.251 233 K C -2.297 174.287 176.600 -0.027 0.000 0.941 233 K CA -1.863 54.413 56.287 -0.018 0.000 0.808 233 K CB 1.521 34.010 32.500 -0.018 0.000 1.265 233 K HN 0.599 nan 8.250 nan 0.000 0.432 234 P HA -0.000 nan 4.420 nan 0.000 0.266 234 P C -0.793 176.492 177.300 -0.025 0.000 1.195 234 P CA -0.173 62.913 63.100 -0.024 0.000 0.768 234 P CB 0.933 32.612 31.700 -0.035 0.000 0.838 235 S N 2.376 118.073 115.700 -0.005 0.000 2.437 235 S HA 0.415 4.806 4.470 -0.131 0.000 0.305 235 S C -1.653 172.968 174.600 0.034 0.000 1.109 235 S CA -1.674 56.527 58.200 0.002 0.000 1.099 235 S CB 0.979 64.167 63.200 -0.019 0.000 1.004 235 S HN 0.159 nan 8.310 nan 0.000 0.475 236 P HA 0.008 nan 4.420 nan 0.000 0.218 236 P C 1.042 178.403 177.300 0.101 0.000 1.149 236 P CA 0.906 64.030 63.100 0.040 0.000 0.817 236 P CB -0.014 31.630 31.700 -0.095 0.000 0.785 237 c N -0.731 117.927 118.600 0.096 0.000 2.448 237 c HA -0.005 4.487 4.570 -0.131 0.000 0.280 237 c C 2.391 176.497 174.090 0.026 0.000 1.398 237 c CA 0.510 56.878 56.329 0.066 0.000 1.774 237 c CB -1.538 40.970 42.510 -0.004 0.000 1.888 237 c HN 0.348 nan 8.230 nan 0.000 0.519 238 E N -0.001 120.208 120.200 0.015 0.000 2.216 238 E HA -0.097 4.174 4.350 -0.131 0.000 0.192 238 E C 1.706 178.320 176.600 0.024 0.000 0.988 238 E CA 0.687 57.075 56.400 -0.020 0.000 0.834 238 E CB -0.161 29.517 29.700 -0.038 0.000 0.772 238 E HN 0.721 nan 8.360 nan 0.000 0.479 239 F N 2.163 122.086 119.950 -0.045 0.000 2.075 239 F HA -0.185 4.263 4.527 -0.132 0.000 0.297 239 F C 2.080 177.866 175.800 -0.024 0.000 1.113 239 F CA 1.542 59.535 58.000 -0.013 0.000 1.218 239 F CB -0.202 38.831 39.000 0.054 0.000 0.984 239 F HN -0.032 nan 8.300 nan 0.000 0.472 240 I N -0.736 119.866 120.570 0.054 0.000 2.657 240 I HA -0.167 3.924 4.170 -0.131 0.000 0.261 240 I C 0.156 176.192 176.117 -0.135 0.000 1.212 240 I CA 1.341 62.620 61.300 -0.034 0.000 1.453 240 I CB -0.949 37.071 38.000 0.034 0.000 1.092 240 I HN 0.257 nan 8.210 nan 0.000 0.452 241 N N 0.398 118.979 118.700 -0.198 0.000 2.701 241 N HA 0.078 4.739 4.740 -0.131 0.000 0.258 241 N C 0.609 175.942 175.510 -0.295 0.000 1.262 241 N CA 0.441 53.295 53.050 -0.327 0.000 0.780 241 N CB 0.978 39.102 38.487 -0.606 0.000 1.380 241 N HN 0.250 nan 8.380 nan 0.000 0.548 242 T N -1.480 112.912 114.554 -0.270 0.000 3.113 242 T HA -0.028 4.244 4.350 -0.131 0.000 0.263 242 T C 1.266 175.853 174.700 -0.190 0.000 1.143 242 T CA 1.221 63.197 62.100 -0.207 0.000 1.090 242 T CB 0.026 68.778 68.868 -0.193 0.000 0.922 242 T HN 0.271 nan 8.240 nan 0.000 0.521 243 T N 1.752 116.166 114.554 -0.233 0.000 2.866 243 T HA 0.334 4.605 4.350 -0.131 0.000 0.250 243 T C 2.529 177.095 174.700 -0.223 0.000 1.033 243 T CA 0.678 62.651 62.100 -0.211 0.000 1.145 243 T CB -0.660 68.071 68.868 -0.227 0.000 0.866 243 T HN 0.513 nan 8.240 nan 0.000 0.434 244 A N 1.199 123.826 122.820 -0.321 0.000 1.972 244 A HA -0.007 4.234 4.320 -0.131 0.000 0.219 244 A C 1.193 178.667 177.584 -0.185 0.000 1.169 244 A CA 0.917 52.777 52.037 -0.295 0.000 0.635 244 A CB -0.605 18.085 19.000 -0.517 0.000 0.810 244 A HN 0.510 nan 8.150 nan 0.000 0.446 245 R N -1.558 118.831 120.500 -0.185 0.000 3.092 245 R HA -0.144 4.118 4.340 -0.131 0.000 0.245 245 R C -1.278 174.906 176.300 -0.194 0.000 0.881 245 R CA 0.579 56.584 56.100 -0.158 0.000 0.614 245 R CB -1.660 28.559 30.300 -0.135 0.000 1.128 245 R HN 0.245 nan 8.270 nan 0.000 0.483 246 V N 1.839 121.638 119.914 -0.191 0.000 2.350 246 V HA 0.288 4.330 4.120 -0.131 0.000 0.285 246 V C -1.752 174.127 176.094 -0.358 0.000 1.014 246 V CA -1.963 60.154 62.300 -0.306 0.000 0.831 246 V CB 1.847 33.600 31.823 -0.117 0.000 1.000 246 V HN 0.170 nan 8.190 nan 0.000 0.433 247 P HA 0.120 nan 4.420 nan 0.000 0.271 247 P C -0.090 177.035 177.300 -0.291 0.000 1.238 247 P CA -0.276 62.606 63.100 -0.364 0.000 0.794 247 P CB 0.433 31.896 31.700 -0.395 0.000 0.959 248 c N 0.249 118.757 118.600 -0.153 0.000 2.580 248 c HA 0.326 4.817 4.570 -0.131 0.000 0.371 248 c C 0.570 174.588 174.090 -0.121 0.000 1.308 248 c CA -0.068 56.154 56.329 -0.179 0.000 2.428 248 c CB -1.085 41.428 42.510 0.005 0.000 2.529 248 c HN 0.372 nan 8.230 nan 0.000 0.657 249 F N 0.971 120.957 119.950 0.060 0.000 2.380 249 F HA 0.468 4.918 4.527 -0.128 0.000 0.325 249 F C 0.299 176.058 175.800 -0.068 0.000 1.136 249 F CA -0.774 57.223 58.000 -0.005 0.000 1.171 249 F CB 0.290 39.230 39.000 -0.100 0.000 1.230 249 F HN 0.238 nan 8.300 nan 0.000 0.554 250 L N 2.573 123.873 121.223 0.128 0.000 2.283 250 L HA 0.697 4.958 4.340 -0.131 0.000 0.281 250 L C -0.273 176.518 176.870 -0.131 0.000 1.033 250 L CA 0.045 54.870 54.840 -0.025 0.000 0.848 250 L CB -0.175 41.882 42.059 -0.003 0.000 1.226 250 L HN 0.695 nan 8.230 nan 0.000 0.429 251 A N 2.968 125.640 122.820 -0.246 0.000 2.392 251 A HA 0.710 4.951 4.320 -0.131 0.000 0.283 251 A C 1.108 178.496 177.584 -0.327 0.000 1.197 251 A CA -0.057 51.800 52.037 -0.300 0.000 0.895 251 A CB 0.436 19.145 19.000 -0.485 0.000 1.400 251 A HN 0.710 nan 8.150 nan 0.000 0.461 252 G N -1.060 107.600 108.800 -0.234 0.000 2.448 252 G HA2 0.083 3.964 3.960 -0.131 0.000 0.219 252 G HA3 0.083 3.964 3.960 -0.131 0.000 0.219 252 G C 0.235 174.979 174.900 -0.259 0.000 1.127 252 G CA 1.501 46.486 45.100 -0.193 0.000 0.766 252 G HN 0.808 nan 8.290 nan 0.000 0.552 253 D N -2.394 117.840 120.400 -0.277 0.000 2.350 253 D HA 0.465 5.027 4.640 -0.131 0.000 0.245 253 D C 0.473 176.517 176.300 -0.426 0.000 1.036 253 D CA -0.887 52.932 54.000 -0.302 0.000 0.848 253 D CB 1.226 41.945 40.800 -0.135 0.000 1.307 253 D HN -0.057 nan 8.370 nan 0.000 0.469 254 F N 1.173 120.959 119.950 -0.273 0.000 2.502 254 F HA 0.105 4.555 4.527 -0.129 0.000 0.298 254 F C 1.806 177.464 175.800 -0.237 0.000 1.111 254 F CA 0.342 58.215 58.000 -0.212 0.000 1.445 254 F CB 0.097 39.028 39.000 -0.115 0.000 1.081 254 F HN 0.261 nan 8.300 nan 0.000 0.558 255 R N 0.100 120.464 120.500 -0.227 0.000 2.310 255 R HA 0.197 4.459 4.340 -0.131 0.000 0.202 255 R C 2.094 178.306 176.300 -0.147 0.000 0.933 255 R CA 0.570 56.553 56.100 -0.194 0.000 1.054 255 R CB -0.765 29.332 30.300 -0.339 0.000 0.985 255 R HN 0.147 nan 8.270 nan 0.000 0.489 256 A N 0.638 123.333 122.820 -0.208 0.000 1.915 256 A HA -0.262 3.979 4.320 -0.131 0.000 0.220 256 A C 1.857 179.341 177.584 -0.166 0.000 1.198 256 A CA 2.326 54.173 52.037 -0.316 0.000 0.647 256 A CB -0.576 18.085 19.000 -0.565 0.000 0.825 256 A HN 0.320 nan 8.150 nan 0.000 0.456 257 S N -0.684 114.915 115.700 -0.168 0.000 2.593 257 S HA 0.017 4.408 4.470 -0.131 0.000 0.217 257 S C 1.537 175.832 174.600 -0.509 0.000 0.966 257 S CA 0.398 58.481 58.200 -0.195 0.000 0.914 257 S CB 0.037 63.163 63.200 -0.124 0.000 0.776 257 S HN 0.611 nan 8.310 nan 0.000 0.523 258 E N 1.905 121.702 120.200 -0.671 0.000 2.253 258 E HA -0.215 4.056 4.350 -0.131 0.000 0.202 258 E C 0.301 176.603 176.600 -0.496 0.000 1.014 258 E CA 1.321 57.110 56.400 -1.019 0.000 0.823 258 E CB 0.092 29.510 29.700 -0.470 0.000 0.736 258 E HN 0.774 nan 8.360 nan 0.000 0.478 259 Q N -2.213 117.459 119.800 -0.214 0.000 2.545 259 Q HA 0.261 4.522 4.340 -0.131 0.000 0.273 259 Q C 0.496 176.482 176.000 -0.023 0.000 0.975 259 Q CA -0.323 55.477 55.803 -0.005 0.000 0.876 259 Q CB 0.069 28.910 28.738 0.172 0.000 1.472 259 Q HN -0.059 nan 8.270 nan 0.000 0.389 260 I N 0.707 121.261 120.570 -0.025 0.000 2.145 260 I HA -0.289 3.802 4.170 -0.131 0.000 0.244 260 I C 0.912 177.023 176.117 -0.010 0.000 1.075 260 I CA 1.549 62.827 61.300 -0.036 0.000 1.332 260 I CB 0.065 38.012 38.000 -0.089 0.000 1.033 260 I HN 0.837 nan 8.210 nan 0.000 0.410 261 L N -0.199 121.022 121.223 -0.004 0.000 2.141 261 L HA -0.197 4.064 4.340 -0.131 0.000 0.209 261 L C 2.133 179.010 176.870 0.013 0.000 1.094 261 L CA 1.486 56.331 54.840 0.009 0.000 0.763 261 L CB -1.169 40.902 42.059 0.020 0.000 0.908 261 L HN 0.310 nan 8.230 nan 0.000 0.437 262 L N -0.362 120.863 121.223 0.002 0.000 2.027 262 L HA -0.080 4.182 4.340 -0.131 0.000 0.206 262 L C 2.501 179.420 176.870 0.082 0.000 1.074 262 L CA 2.051 56.894 54.840 0.005 0.000 0.745 262 L CB -1.039 41.005 42.059 -0.025 0.000 0.898 262 L HN 0.186 nan 8.230 nan 0.000 0.433 263 A N -1.602 121.258 122.820 0.068 0.000 1.933 263 A HA -0.190 4.051 4.320 -0.131 0.000 0.218 263 A C 2.225 179.840 177.584 0.051 0.000 1.175 263 A CA 2.188 54.285 52.037 0.101 0.000 0.628 263 A CB -1.194 17.920 19.000 0.190 0.000 0.814 263 A HN 0.521 nan 8.150 nan 0.000 0.444 264 T N 0.508 115.082 114.554 0.033 0.000 2.652 264 T HA -0.121 4.150 4.350 -0.131 0.000 0.267 264 T C 2.248 176.962 174.700 0.024 0.000 1.039 264 T CA 1.938 64.044 62.100 0.011 0.000 1.153 264 T CB -0.573 68.302 68.868 0.012 0.000 0.863 264 T HN 0.628 nan 8.240 nan 0.000 0.428 265 A N 1.323 124.173 122.820 0.050 0.000 1.908 265 A HA -0.216 4.025 4.320 -0.131 0.000 0.218 265 A C 2.160 179.739 177.584 -0.008 0.000 1.181 265 A CA 1.600 53.676 52.037 0.065 0.000 0.627 265 A CB -0.916 18.110 19.000 0.044 0.000 0.818 265 A HN 0.573 nan 8.150 nan 0.000 0.445 266 H N -0.283 118.749 119.070 -0.063 0.000 2.321 266 H HA -0.104 4.375 4.556 -0.128 0.000 0.300 266 H C 2.379 177.618 175.328 -0.147 0.000 1.087 266 H CA 2.113 58.094 56.048 -0.112 0.000 1.319 266 H CB -0.446 29.239 29.762 -0.129 0.000 1.379 266 H HN 0.497 nan 8.280 nan 0.000 0.501 267 T N 1.574 116.103 114.554 -0.041 0.000 2.699 267 T HA -0.157 4.114 4.350 -0.131 0.000 0.268 267 T C 2.223 176.849 174.700 -0.123 0.000 1.036 267 T CA 0.974 62.990 62.100 -0.140 0.000 1.147 267 T CB -0.451 68.320 68.868 -0.162 0.000 0.862 267 T HN 0.037 nan 8.240 nan 0.000 0.446 268 L N 0.481 121.649 121.223 -0.091 0.000 2.079 268 L HA -0.003 4.258 4.340 -0.131 0.000 0.210 268 L C 2.242 179.031 176.870 -0.137 0.000 1.081 268 L CA 1.453 56.224 54.840 -0.116 0.000 0.752 268 L CB -0.719 41.291 42.059 -0.080 0.000 0.896 268 L HN 0.310 nan 8.230 nan 0.000 0.433 269 L N -2.104 119.054 121.223 -0.108 0.000 2.162 269 L HA -0.133 4.128 4.340 -0.131 0.000 0.205 269 L C 2.372 179.165 176.870 -0.128 0.000 1.086 269 L CA 0.446 55.215 54.840 -0.119 0.000 0.778 269 L CB -0.500 41.489 42.059 -0.117 0.000 0.928 269 L HN 0.252 nan 8.230 nan 0.000 0.446 270 L N 0.148 121.293 121.223 -0.131 0.000 2.017 270 L HA -0.197 4.064 4.340 -0.131 0.000 0.208 270 L C 2.774 179.599 176.870 -0.075 0.000 1.073 270 L CA 1.671 56.438 54.840 -0.123 0.000 0.745 270 L CB -0.340 41.629 42.059 -0.151 0.000 0.894 270 L HN 0.069 nan 8.230 nan 0.000 0.432 271 R N -0.526 119.905 120.500 -0.116 0.000 2.081 271 R HA -0.205 4.056 4.340 -0.131 0.000 0.235 271 R C 2.251 178.480 176.300 -0.118 0.000 1.131 271 R CA 1.467 57.495 56.100 -0.119 0.000 0.960 271 R CB -0.418 29.789 30.300 -0.155 0.000 0.856 271 R HN 0.393 nan 8.270 nan 0.000 0.436 272 E N 0.119 120.231 120.200 -0.148 0.000 2.204 272 E HA -0.203 4.068 4.350 -0.131 0.000 0.194 272 E C 1.665 178.189 176.600 -0.128 0.000 0.989 272 E CA 1.435 57.720 56.400 -0.192 0.000 0.824 272 E CB -0.098 29.427 29.700 -0.292 0.000 0.756 272 E HN 0.436 nan 8.360 nan 0.000 0.477 273 H N -0.108 118.889 119.070 -0.123 0.000 2.299 273 H HA -0.001 4.477 4.556 -0.130 0.000 0.302 273 H C 1.575 176.878 175.328 -0.042 0.000 1.078 273 H CA 2.196 58.215 56.048 -0.048 0.000 1.323 273 H CB -0.173 29.600 29.762 0.019 0.000 1.381 273 H HN 0.108 nan 8.280 nan 0.000 0.498 274 N N 0.341 119.032 118.700 -0.015 0.000 2.289 274 N HA -0.130 4.531 4.740 -0.131 0.000 0.184 274 N C 1.951 177.391 175.510 -0.117 0.000 1.016 274 N CA 0.826 53.845 53.050 -0.052 0.000 0.872 274 N CB -0.313 38.191 38.487 0.029 0.000 0.973 274 N HN 0.381 nan 8.380 nan 0.000 0.433 275 R N 0.260 120.680 120.500 -0.133 0.000 2.070 275 R HA -0.050 4.211 4.340 -0.131 0.000 0.232 275 R C 1.538 177.734 176.300 -0.173 0.000 1.138 275 R CA 1.011 57.024 56.100 -0.145 0.000 0.936 275 R CB -0.314 29.887 30.300 -0.166 0.000 0.839 275 R HN 0.070 nan 8.270 nan 0.000 0.429 276 L N 0.754 121.844 121.223 -0.221 0.000 2.042 276 L HA -0.125 4.136 4.340 -0.131 0.000 0.210 276 L C 2.506 179.244 176.870 -0.219 0.000 1.076 276 L CA 2.028 56.721 54.840 -0.245 0.000 0.749 276 L CB -1.240 40.652 42.059 -0.279 0.000 0.893 276 L HN 0.278 nan 8.230 nan 0.000 0.432 277 A N 0.042 122.703 122.820 -0.265 0.000 1.972 277 A HA -0.197 4.044 4.320 -0.131 0.000 0.219 277 A C 2.340 179.868 177.584 -0.093 0.000 1.169 277 A CA 1.634 53.553 52.037 -0.197 0.000 0.635 277 A CB -0.418 18.428 19.000 -0.257 0.000 0.810 277 A HN 0.585 nan 8.150 nan 0.000 0.446 278 R N -1.557 118.887 120.500 -0.094 0.000 2.189 278 R HA 0.163 4.424 4.340 -0.131 0.000 0.203 278 R C 1.260 177.516 176.300 -0.074 0.000 1.012 278 R CA 0.724 56.786 56.100 -0.063 0.000 1.015 278 R CB -0.181 30.089 30.300 -0.050 0.000 0.938 278 R HN 0.256 nan 8.270 nan 0.000 0.472 279 E N 1.485 121.626 120.200 -0.100 0.000 2.152 279 E HA -0.035 4.237 4.350 -0.131 0.000 0.192 279 E C 2.033 178.570 176.600 -0.106 0.000 0.983 279 E CA 0.772 57.108 56.400 -0.106 0.000 0.818 279 E CB 0.044 29.663 29.700 -0.134 0.000 0.758 279 E HN 0.384 nan 8.360 nan 0.000 0.467 280 L N 0.666 121.829 121.223 -0.100 0.000 2.131 280 L HA -0.125 4.136 4.340 -0.131 0.000 0.206 280 L C 2.468 179.277 176.870 -0.102 0.000 1.087 280 L CA 0.838 55.632 54.840 -0.077 0.000 0.767 280 L CB -0.206 41.873 42.059 0.033 0.000 0.917 280 L HN 0.008 nan 8.230 nan 0.000 0.441 281 K N 0.874 121.239 120.400 -0.057 0.000 2.097 281 K HA -0.175 4.066 4.320 -0.131 0.000 0.206 281 K C 1.962 178.511 176.600 -0.085 0.000 1.049 281 K CA 1.564 57.819 56.287 -0.053 0.000 0.933 281 K CB -0.039 32.451 32.500 -0.017 0.000 0.717 281 K HN 0.064 nan 8.250 nan 0.000 0.442 282 K N -0.099 120.254 120.400 -0.078 0.000 2.148 282 K HA -0.049 4.192 4.320 -0.131 0.000 0.204 282 K C 1.943 178.490 176.600 -0.089 0.000 1.050 282 K CA 1.300 57.545 56.287 -0.071 0.000 0.942 282 K CB -0.051 32.413 32.500 -0.061 0.000 0.724 282 K HN 0.167 nan 8.250 nan 0.000 0.446 283 L N 0.386 121.533 121.223 -0.127 0.000 2.249 283 L HA -0.026 4.235 4.340 -0.131 0.000 0.207 283 L C 0.267 176.997 176.870 -0.234 0.000 1.090 283 L CA 0.530 55.282 54.840 -0.146 0.000 0.802 283 L CB 0.179 42.157 42.059 -0.135 0.000 0.947 283 L HN 0.078 nan 8.230 nan 0.000 0.453 284 N N -0.711 117.765 118.700 -0.373 0.000 2.790 284 N HA 0.188 4.850 4.740 -0.131 0.000 0.256 284 N C -2.112 173.147 175.510 -0.418 0.000 1.409 284 N CA -0.984 51.690 53.050 -0.626 0.000 0.799 284 N CB 1.230 38.734 38.487 -1.638 0.000 1.170 284 N HN -0.129 nan 8.380 nan 0.000 0.507 285 P HA -0.167 nan 4.420 nan 0.000 0.218 285 P C 1.345 178.661 177.300 0.027 0.000 1.148 285 P CA 1.333 64.419 63.100 -0.024 0.000 0.822 285 P CB 0.050 31.769 31.700 0.031 0.000 0.784 286 H N -3.620 115.450 119.070 0.000 0.000 2.524 286 H HA -0.043 4.435 4.556 -0.131 0.000 0.282 286 H C 0.255 175.732 175.328 0.248 0.000 1.016 286 H CA 0.102 56.208 56.048 0.097 0.000 1.270 286 H CB -1.011 28.804 29.762 0.089 0.000 1.394 286 H HN 0.089 nan 8.280 nan 0.000 0.568 287 W N 4.230 125.295 121.300 -0.392 0.000 2.181 287 W HA 0.070 4.644 4.660 -0.144 0.000 0.335 287 W C 0.834 177.310 176.519 -0.072 0.000 1.310 287 W CA -0.637 56.576 57.345 -0.220 0.000 1.226 287 W CB 0.136 29.456 29.460 -0.233 0.000 1.155 287 W HN 0.339 nan 8.180 nan 0.000 0.565 288 N N 0.282 119.074 118.700 0.153 0.000 2.447 288 N HA 0.321 4.982 4.740 -0.131 0.000 0.271 288 N C 1.169 176.718 175.510 0.066 0.000 1.226 288 N CA 0.043 53.146 53.050 0.089 0.000 0.980 288 N CB -0.181 38.340 38.487 0.057 0.000 1.206 288 N HN 0.437 nan 8.380 nan 0.000 0.558 289 G N -0.186 108.643 108.800 0.048 0.000 2.513 289 G HA2 -0.372 3.510 3.960 -0.131 0.000 0.219 289 G HA3 -0.372 3.510 3.960 -0.131 0.000 0.219 289 G C 1.184 176.109 174.900 0.042 0.000 1.160 289 G CA 1.367 46.493 45.100 0.044 0.000 0.767 289 G HN 0.737 nan 8.290 nan 0.000 0.571 290 E N 0.384 120.588 120.200 0.007 0.000 2.077 290 E HA -0.104 4.167 4.350 -0.131 0.000 0.193 290 E C 2.343 178.913 176.600 -0.049 0.000 0.989 290 E CA 1.416 57.813 56.400 -0.005 0.000 0.800 290 E CB -0.186 29.499 29.700 -0.025 0.000 0.746 290 E HN 0.375 nan 8.360 nan 0.000 0.452 291 K N -0.394 119.946 120.400 -0.101 0.000 2.057 291 K HA -0.050 4.191 4.320 -0.131 0.000 0.206 291 K C 1.849 178.327 176.600 -0.204 0.000 1.050 291 K CA 0.975 57.103 56.287 -0.266 0.000 0.935 291 K CB -0.279 31.959 32.500 -0.436 0.000 0.715 291 K HN 0.116 nan 8.250 nan 0.000 0.439 292 L N 0.212 121.437 121.223 0.004 0.000 2.046 292 L HA -0.170 4.091 4.340 -0.131 0.000 0.208 292 L C 2.264 179.145 176.870 0.018 0.000 1.077 292 L CA 1.700 56.587 54.840 0.079 0.000 0.747 292 L CB -1.463 40.664 42.059 0.113 0.000 0.896 292 L HN 0.269 nan 8.230 nan 0.000 0.432 293 Y N 1.287 121.549 120.300 -0.064 0.000 2.070 293 Y HA -0.287 4.189 4.550 -0.123 0.000 0.280 293 Y C 2.815 178.614 175.900 -0.169 0.000 1.148 293 Y CA 1.812 59.899 58.100 -0.021 0.000 1.125 293 Y CB -0.186 38.242 38.460 -0.054 0.000 0.975 293 Y HN 0.203 nan 8.280 nan 0.000 0.492 294 Q N 0.213 119.747 119.800 -0.444 0.000 2.084 294 Q HA -0.171 4.090 4.340 -0.131 0.000 0.202 294 Q C 2.100 177.701 176.000 -0.665 0.000 0.978 294 Q CA 1.616 56.911 55.803 -0.846 0.000 0.844 294 Q CB -0.357 27.502 28.738 -1.466 0.000 0.898 294 Q HN 0.601 nan 8.270 nan 0.000 0.426 295 E N 0.552 120.507 120.200 -0.408 0.000 2.072 295 E HA -0.081 4.191 4.350 -0.131 0.000 0.191 295 E C 1.893 178.491 176.600 -0.003 0.000 0.985 295 E CA 1.036 57.400 56.400 -0.061 0.000 0.801 295 E CB -0.103 29.652 29.700 0.092 0.000 0.750 295 E HN 0.304 nan 8.360 nan 0.000 0.452 296 A N 1.487 124.242 122.820 -0.108 0.000 1.873 296 A HA -0.186 4.055 4.320 -0.131 0.000 0.215 296 A C 2.230 179.788 177.584 -0.043 0.000 1.186 296 A CA 1.675 53.635 52.037 -0.129 0.000 0.616 296 A CB -0.522 18.272 19.000 -0.342 0.000 0.823 296 A HN 0.161 nan 8.150 nan 0.000 0.442 297 R N -0.001 120.378 120.500 -0.202 0.000 2.103 297 R HA -0.220 4.041 4.340 -0.131 0.000 0.242 297 R C 2.231 178.447 176.300 -0.140 0.000 1.142 297 R CA 2.188 58.029 56.100 -0.432 0.000 0.960 297 R CB -0.301 29.297 30.300 -1.170 0.000 0.858 297 R HN 0.526 nan 8.270 nan 0.000 0.439 298 K N 0.192 120.546 120.400 -0.077 0.000 2.057 298 K HA -0.128 4.113 4.320 -0.131 0.000 0.207 298 K C 2.036 178.834 176.600 0.331 0.000 1.049 298 K CA 1.776 58.146 56.287 0.139 0.000 0.931 298 K CB -0.087 32.535 32.500 0.204 0.000 0.714 298 K HN 0.249 nan 8.250 nan 0.000 0.440 299 I N 0.692 121.419 120.570 0.262 0.000 2.252 299 I HA -0.259 3.832 4.170 -0.131 0.000 0.245 299 I C 2.186 178.391 176.117 0.147 0.000 1.102 299 I CA 0.482 61.892 61.300 0.184 0.000 1.385 299 I CB -0.145 37.832 38.000 -0.039 0.000 1.064 299 I HN 0.180 nan 8.210 nan 0.000 0.414 300 L N 1.050 122.366 121.223 0.155 0.000 2.046 300 L HA -0.105 4.156 4.340 -0.131 0.000 0.208 300 L C 2.388 179.438 176.870 0.300 0.000 1.077 300 L CA 2.111 57.082 54.840 0.219 0.000 0.747 300 L CB -1.276 40.943 42.059 0.267 0.000 0.896 300 L HN 0.215 nan 8.230 nan 0.000 0.432 301 G N -1.316 107.642 108.800 0.263 0.000 2.446 301 G HA2 -0.280 3.601 3.960 -0.131 0.000 0.217 301 G HA3 -0.280 3.601 3.960 -0.131 0.000 0.217 301 G C 1.638 176.659 174.900 0.202 0.000 1.168 301 G CA 0.922 46.169 45.100 0.245 0.000 0.771 301 G HN 0.601 nan 8.290 nan 0.000 0.551 302 A N 0.583 123.525 122.820 0.203 0.000 1.883 302 A HA -0.022 4.219 4.320 -0.131 0.000 0.217 302 A C 2.194 179.696 177.584 -0.136 0.000 1.186 302 A CA 1.805 53.852 52.037 0.018 0.000 0.624 302 A CB -0.701 18.274 19.000 -0.041 0.000 0.822 302 A HN 0.474 nan 8.150 nan 0.000 0.444 303 F N 1.075 120.957 119.950 -0.114 0.000 2.065 303 F HA -0.248 4.156 4.527 -0.205 0.000 0.298 303 F C 1.985 177.804 175.800 0.033 0.000 1.112 303 F CA 1.977 59.920 58.000 -0.094 0.000 1.212 303 F CB -0.211 38.767 39.000 -0.037 0.000 0.975 303 F HN 0.175 nan 8.300 nan 0.000 0.476 304 I N 0.690 121.350 120.570 0.150 0.000 2.163 304 I HA -0.323 3.768 4.170 -0.131 0.000 0.243 304 I C 2.390 178.634 176.117 0.212 0.000 1.085 304 I CA 1.568 63.029 61.300 0.270 0.000 1.347 304 I CB -1.777 36.433 38.000 0.351 0.000 1.044 304 I HN 0.388 nan 8.210 nan 0.000 0.408 305 Q N 0.295 120.159 119.800 0.108 0.000 2.096 305 Q HA -0.171 4.091 4.340 -0.131 0.000 0.204 305 Q C 2.424 178.471 176.000 0.078 0.000 0.982 305 Q CA 1.444 57.321 55.803 0.123 0.000 0.850 305 Q CB -0.082 28.519 28.738 -0.228 0.000 0.901 305 Q HN 0.507 nan 8.270 nan 0.000 0.422 306 I N 0.579 120.984 120.570 -0.275 0.000 2.142 306 I HA -0.278 3.813 4.170 -0.131 0.000 0.240 306 I C 2.176 178.233 176.117 -0.100 0.000 1.078 306 I CA 0.833 61.948 61.300 -0.308 0.000 1.343 306 I CB -0.396 37.225 38.000 -0.632 0.000 1.046 306 I HN 0.224 nan 8.210 nan 0.000 0.405 307 I N 0.781 121.207 120.570 -0.240 0.000 2.118 307 I HA -0.282 3.809 4.170 -0.131 0.000 0.241 307 I C 2.653 178.769 176.117 -0.002 0.000 1.070 307 I CA 1.939 63.099 61.300 -0.233 0.000 1.327 307 I CB -1.942 35.688 38.000 -0.617 0.000 1.034 307 I HN 0.288 nan 8.210 nan 0.000 0.405 308 T N 1.212 115.920 114.554 0.256 0.000 2.652 308 T HA -0.192 4.079 4.350 -0.131 0.000 0.267 308 T C 1.792 176.626 174.700 0.223 0.000 1.039 308 T CA 1.712 64.053 62.100 0.402 0.000 1.153 308 T CB -0.466 68.731 68.868 0.547 0.000 0.863 308 T HN 0.124 nan 8.240 nan 0.000 0.428 309 F N 0.432 120.506 119.950 0.207 0.000 2.416 309 F HA 0.266 4.712 4.527 -0.135 0.000 0.296 309 F C 2.554 178.446 175.800 0.153 0.000 1.099 309 F CA 0.331 58.457 58.000 0.211 0.000 1.427 309 F CB -0.049 39.206 39.000 0.425 0.000 1.079 309 F HN -0.063 nan 8.300 nan 0.000 0.536 310 R N -0.129 120.537 120.500 0.276 0.000 2.105 310 R HA -0.023 4.238 4.340 -0.131 0.000 0.214 310 R C 1.075 177.425 176.300 0.083 0.000 1.091 310 R CA 1.289 57.493 56.100 0.173 0.000 1.007 310 R CB 0.054 30.436 30.300 0.137 0.000 0.912 310 R HN 0.109 nan 8.270 nan 0.000 0.450 311 D N -1.091 119.335 120.400 0.043 0.000 2.394 311 D HA -0.060 4.501 4.640 -0.131 0.000 0.226 311 D C 1.283 177.474 176.300 -0.181 0.000 0.990 311 D CA 0.608 54.612 54.000 0.007 0.000 0.902 311 D CB -0.141 40.752 40.800 0.156 0.000 1.038 311 D HN 0.142 nan 8.370 nan 0.000 0.499 312 Y N 1.602 121.669 120.300 -0.390 0.000 2.201 312 Y HA 0.108 4.578 4.550 -0.132 0.000 0.292 312 Y C 2.095 177.874 175.900 -0.201 0.000 1.119 312 Y CA 1.034 58.853 58.100 -0.469 0.000 1.127 312 Y CB -0.306 37.929 38.460 -0.375 0.000 1.019 312 Y HN -0.207 nan 8.280 nan 0.000 0.514 313 L N 0.361 121.416 121.223 -0.280 0.000 2.141 313 L HA -0.088 4.173 4.340 -0.131 0.000 0.209 313 L C -0.768 175.945 176.870 -0.261 0.000 1.094 313 L CA 0.775 55.379 54.840 -0.393 0.000 0.763 313 L CB -1.590 40.163 42.059 -0.510 0.000 0.908 313 L HN 0.202 nan 8.230 nan 0.000 0.437 314 P HA -0.132 nan 4.420 nan 0.000 0.223 314 P C 1.395 178.619 177.300 -0.126 0.000 1.151 314 P CA 1.229 64.267 63.100 -0.103 0.000 0.787 314 P CB -0.043 31.626 31.700 -0.050 0.000 0.788 315 I N -6.046 114.418 120.570 -0.177 0.000 3.928 315 I HA 0.145 4.237 4.170 -0.131 0.000 0.335 315 I C 0.926 176.945 176.117 -0.163 0.000 1.325 315 I CA 0.062 61.250 61.300 -0.188 0.000 1.107 315 I CB 0.017 37.873 38.000 -0.240 0.000 1.014 315 I HN -0.266 nan 8.210 nan 0.000 0.400 316 V N 0.371 120.175 119.914 -0.183 0.000 2.721 316 V HA 0.086 4.127 4.120 -0.131 0.000 0.236 316 V C 1.910 177.899 176.094 -0.175 0.000 1.116 316 V CA 0.622 62.821 62.300 -0.168 0.000 1.148 316 V CB 0.085 31.711 31.823 -0.330 0.000 0.886 316 V HN 0.277 nan 8.190 nan 0.000 0.490 317 L N 0.863 121.992 121.223 -0.157 0.000 2.492 317 L HA 0.364 4.625 4.340 -0.131 0.000 0.223 317 L C 1.755 178.599 176.870 -0.044 0.000 1.132 317 L CA 1.436 56.225 54.840 -0.086 0.000 0.850 317 L CB -1.481 40.554 42.059 -0.039 0.000 0.966 317 L HN 0.478 nan 8.230 nan 0.000 0.454 318 G N 0.126 108.886 108.800 -0.066 0.000 2.651 318 G HA2 -0.453 3.428 3.960 -0.131 0.000 0.315 318 G HA3 -0.453 3.428 3.960 -0.131 0.000 0.315 318 G C 1.256 176.145 174.900 -0.017 0.000 1.258 318 G CA 1.234 46.306 45.100 -0.048 0.000 1.002 318 G HN 0.419 nan 8.290 nan 0.000 0.551 319 S N 0.336 116.033 115.700 -0.005 0.000 2.453 319 S HA 0.073 4.464 4.470 -0.131 0.000 0.231 319 S C 1.622 176.239 174.600 0.029 0.000 1.005 319 S CA 1.728 59.931 58.200 0.006 0.000 0.949 319 S CB 0.046 63.246 63.200 0.000 0.000 0.774 319 S HN 0.636 nan 8.310 nan 0.000 0.510 320 E N 0.835 121.073 120.200 0.063 0.000 2.482 320 E HA 0.047 4.319 4.350 -0.131 0.000 0.196 320 E C 1.516 178.227 176.600 0.184 0.000 1.047 320 E CA 0.227 56.713 56.400 0.144 0.000 0.869 320 E CB -0.356 29.486 29.700 0.238 0.000 0.836 320 E HN 0.522 nan 8.360 nan 0.000 0.520 321 M N 1.459 121.122 119.600 0.105 0.000 2.088 321 M HA -0.288 4.113 4.480 -0.131 0.000 0.256 321 M C 1.955 178.319 176.300 0.107 0.000 1.071 321 M CA 1.947 57.306 55.300 0.098 0.000 1.097 321 M CB -0.238 32.387 32.600 0.041 0.000 1.315 321 M HN -0.032 nan 8.290 nan 0.000 0.406 322 Q N -0.646 119.187 119.800 0.054 0.000 2.084 322 Q HA -0.238 4.024 4.340 -0.131 0.000 0.202 322 Q C 2.206 178.183 176.000 -0.037 0.000 0.978 322 Q CA 1.907 57.722 55.803 0.021 0.000 0.844 322 Q CB -0.430 28.306 28.738 -0.003 0.000 0.898 322 Q HN 0.600 nan 8.270 nan 0.000 0.426 323 K N -0.311 120.024 120.400 -0.109 0.000 2.152 323 K HA -0.189 4.053 4.320 -0.131 0.000 0.206 323 K C 0.942 177.213 176.600 -0.547 0.000 1.048 323 K CA 1.485 57.549 56.287 -0.371 0.000 0.933 323 K CB 0.077 32.293 32.500 -0.474 0.000 0.721 323 K HN 0.279 nan 8.250 nan 0.000 0.447 324 W N -0.688 120.630 121.300 0.031 0.000 2.904 324 W HA 0.279 4.859 4.660 -0.133 0.000 0.265 324 W C -0.186 176.377 176.519 0.073 0.000 1.138 324 W CA -0.647 56.726 57.345 0.047 0.000 1.455 324 W CB 0.714 30.211 29.460 0.062 0.000 0.924 324 W HN -0.172 nan 8.180 nan 0.000 0.619 325 I N 2.791 123.521 120.570 0.267 0.000 2.697 325 I HA 0.229 4.320 4.170 -0.131 0.000 0.279 325 I C -2.078 174.139 176.117 0.167 0.000 1.171 325 I CA -2.218 59.224 61.300 0.237 0.000 1.135 325 I CB 0.105 38.273 38.000 0.281 0.000 1.445 325 I HN -0.355 nan 8.210 nan 0.000 0.541 326 P HA 0.305 nan 4.420 nan 0.000 0.274 326 P C -2.524 174.841 177.300 0.108 0.000 1.246 326 P CA -1.326 61.820 63.100 0.076 0.000 0.795 326 P CB -0.305 31.412 31.700 0.028 0.000 1.006 327 P HA -0.010 nan 4.420 nan 0.000 0.265 327 P C -0.409 176.971 177.300 0.132 0.000 1.187 327 P CA 0.252 63.430 63.100 0.129 0.000 0.766 327 P CB -0.121 31.636 31.700 0.095 0.000 0.820 328 Y N 2.624 122.931 120.300 0.013 0.000 2.729 328 Y HA -0.078 4.398 4.550 -0.123 0.000 0.331 328 Y C 1.366 177.246 175.900 -0.032 0.000 1.208 328 Y CA 0.888 58.962 58.100 -0.043 0.000 1.521 328 Y CB 0.246 38.672 38.460 -0.056 0.000 1.233 328 Y HN 0.424 nan 8.280 nan 0.000 0.539 329 Q N 4.282 123.841 119.800 -0.403 0.000 2.247 329 Q HA 0.310 4.571 4.340 -0.131 0.000 0.211 329 Q C 0.417 176.112 176.000 -0.509 0.000 0.861 329 Q CA 0.393 55.992 55.803 -0.339 0.000 0.949 329 Q CB 0.744 29.361 28.738 -0.202 0.000 1.115 329 Q HN 1.021 nan 8.270 nan 0.000 0.507 330 G N 0.776 108.920 108.800 -1.094 0.000 2.406 330 G HA2 -0.202 3.679 3.960 -0.131 0.000 0.680 330 G HA3 -0.202 3.679 3.960 -0.131 0.000 0.680 330 G C -1.466 173.143 174.900 -0.484 0.000 1.338 330 G CA -1.019 43.610 45.100 -0.785 0.000 0.941 330 G HN 0.119 nan 8.290 nan 0.000 0.633 331 Y N 1.605 121.773 120.300 -0.220 0.000 2.712 331 Y HA 0.446 4.919 4.550 -0.129 0.000 0.333 331 Y C 0.369 176.216 175.900 -0.088 0.000 1.225 331 Y CA 0.046 58.110 58.100 -0.061 0.000 1.499 331 Y CB 0.777 39.237 38.460 0.000 0.000 1.288 331 Y HN 0.650 nan 8.280 nan 0.000 0.575 332 N N 5.393 123.796 118.700 -0.496 0.000 2.531 332 N HA 0.087 4.748 4.740 -0.131 0.000 0.268 332 N C 0.143 175.235 175.510 -0.696 0.000 1.023 332 N CA -0.375 52.368 53.050 -0.511 0.000 0.896 332 N CB 0.385 38.736 38.487 -0.227 0.000 1.233 332 N HN 0.913 nan 8.380 nan 0.000 0.512 333 N N 1.250 119.484 118.700 -0.778 0.000 2.512 333 N HA -0.072 4.589 4.740 -0.131 0.000 0.183 333 N C 0.160 175.577 175.510 -0.155 0.000 1.073 333 N CA 0.302 53.066 53.050 -0.477 0.000 0.911 333 N CB 0.259 38.569 38.487 -0.295 0.000 0.964 333 N HN 0.155 nan 8.380 nan 0.000 0.447 334 S N 0.386 116.001 115.700 -0.140 0.000 2.528 334 S HA 0.107 4.498 4.470 -0.131 0.000 0.219 334 S C 0.784 175.381 174.600 -0.005 0.000 0.985 334 S CA -0.281 57.888 58.200 -0.051 0.000 0.914 334 S CB 0.274 63.441 63.200 -0.056 0.000 0.776 334 S HN 0.115 nan 8.310 nan 0.000 0.526 335 V N 3.036 122.946 119.914 -0.008 0.000 2.686 335 V HA 0.142 4.183 4.120 -0.131 0.000 0.295 335 V C 0.141 176.304 176.094 0.114 0.000 1.055 335 V CA -0.575 61.756 62.300 0.052 0.000 1.050 335 V CB 0.983 32.839 31.823 0.055 0.000 0.984 335 V HN 0.175 nan 8.190 nan 0.000 0.482 336 D N 6.458 126.940 120.400 0.137 0.000 2.339 336 D HA 0.264 4.825 4.640 -0.131 0.000 0.241 336 D C -1.246 175.164 176.300 0.184 0.000 1.183 336 D CA -2.079 52.025 54.000 0.173 0.000 0.859 336 D CB 1.690 42.608 40.800 0.198 0.000 1.067 336 D HN 0.254 nan 8.370 nan 0.000 0.484 337 P HA -0.056 nan 4.420 nan 0.000 0.229 337 P C 0.147 177.449 177.300 0.003 0.000 1.160 337 P CA 0.175 63.368 63.100 0.155 0.000 0.777 337 P CB 0.387 32.262 31.700 0.293 0.000 0.814 338 R N 0.377 120.887 120.500 0.017 0.000 2.640 338 R HA 0.107 4.368 4.340 -0.131 0.000 0.270 338 R C 0.596 176.851 176.300 -0.076 0.000 1.024 338 R CA -0.263 55.810 56.100 -0.045 0.000 1.085 338 R CB 0.172 30.484 30.300 0.021 0.000 0.963 338 R HN 0.063 nan 8.270 nan 0.000 0.426 339 I N 2.816 123.300 120.570 -0.144 0.000 2.471 339 I HA -0.034 4.057 4.170 -0.131 0.000 0.286 339 I C 0.957 176.931 176.117 -0.238 0.000 1.079 339 I CA 0.331 61.504 61.300 -0.212 0.000 1.398 339 I CB 0.652 38.577 38.000 -0.126 0.000 1.403 339 I HN 0.692 nan 8.210 nan 0.000 0.530 340 S N 5.335 120.745 115.700 -0.483 0.000 2.585 340 S HA 0.110 4.501 4.470 -0.131 0.000 0.273 340 S C 1.125 175.513 174.600 -0.353 0.000 1.339 340 S CA -0.599 57.200 58.200 -0.669 0.000 1.028 340 S CB 1.212 63.318 63.200 -1.823 0.000 0.906 340 S HN 0.627 nan 8.310 nan 0.000 0.528 341 N N 0.913 119.492 118.700 -0.202 0.000 2.149 341 N HA -0.131 4.530 4.740 -0.131 0.000 0.188 341 N C 1.601 177.155 175.510 0.072 0.000 1.019 341 N CA 1.378 54.439 53.050 0.018 0.000 0.857 341 N CB -0.635 37.928 38.487 0.126 0.000 0.997 341 N HN 0.566 nan 8.380 nan 0.000 0.426 342 V N 0.431 120.278 119.914 -0.112 0.000 2.626 342 V HA -0.143 3.898 4.120 -0.131 0.000 0.252 342 V C 1.993 177.974 176.094 -0.188 0.000 1.067 342 V CA 1.190 63.373 62.300 -0.194 0.000 1.081 342 V CB -0.748 30.594 31.823 -0.802 0.000 0.686 342 V HN 0.248 nan 8.190 nan 0.000 0.468 343 F N 2.049 121.738 119.950 -0.435 0.000 2.171 343 F HA -0.179 4.268 4.527 -0.133 0.000 0.300 343 F C 2.626 178.332 175.800 -0.155 0.000 1.090 343 F CA 2.287 60.092 58.000 -0.325 0.000 1.293 343 F CB -0.775 37.976 39.000 -0.415 0.000 1.013 343 F HN 0.380 nan 8.300 nan 0.000 0.486 344 T N -2.318 112.110 114.554 -0.211 0.000 3.025 344 T HA -0.177 4.094 4.350 -0.131 0.000 0.270 344 T C 1.550 175.889 174.700 -0.603 0.000 1.126 344 T CA 1.425 63.284 62.100 -0.401 0.000 1.105 344 T CB -0.975 67.641 68.868 -0.419 0.000 0.884 344 T HN 0.309 nan 8.240 nan 0.000 0.522 345 F N 0.595 120.446 119.950 -0.165 0.000 2.602 345 F HA 0.587 5.036 4.527 -0.130 0.000 0.284 345 F C 2.722 178.523 175.800 0.002 0.000 1.111 345 F CA -0.083 57.877 58.000 -0.066 0.000 1.405 345 F CB -0.470 38.512 39.000 -0.030 0.000 1.121 345 F HN 0.185 nan 8.300 nan 0.000 0.603 346 A N 0.167 123.003 122.820 0.027 0.000 1.902 346 A HA -0.203 4.038 4.320 -0.131 0.000 0.217 346 A C 1.966 179.619 177.584 0.114 0.000 1.181 346 A CA 1.307 53.353 52.037 0.014 0.000 0.623 346 A CB -1.094 17.845 19.000 -0.102 0.000 0.818 346 A HN 0.346 nan 8.150 nan 0.000 0.443 347 F N 0.878 120.595 119.950 -0.389 0.000 2.502 347 F HA 0.031 4.478 4.527 -0.134 0.000 0.298 347 F C 1.903 177.401 175.800 -0.503 0.000 1.111 347 F CA 0.369 58.106 58.000 -0.438 0.000 1.445 347 F CB -0.408 38.125 39.000 -0.778 0.000 1.081 347 F HN 0.204 nan 8.300 nan 0.000 0.558 348 R N 0.037 120.450 120.500 -0.146 0.000 2.366 348 R HA -0.148 4.113 4.340 -0.131 0.000 0.201 348 R C 1.833 178.094 176.300 -0.065 0.000 1.057 348 R CA 0.663 56.548 56.100 -0.358 0.000 1.086 348 R CB -0.970 29.247 30.300 -0.139 0.000 0.914 348 R HN 0.418 nan 8.270 nan 0.000 0.476 349 F N -1.332 118.661 119.950 0.073 0.000 2.293 349 F HA 0.114 4.561 4.527 -0.133 0.000 0.300 349 F C 1.941 177.799 175.800 0.097 0.000 1.086 349 F CA 0.747 58.793 58.000 0.076 0.000 1.375 349 F CB -0.912 38.122 39.000 0.056 0.000 1.045 349 F HN -0.138 nan 8.300 nan 0.000 0.516 350 G N -0.388 107.990 108.800 -0.703 0.000 2.498 350 G HA2 -0.218 3.664 3.960 -0.131 0.000 0.219 350 G HA3 -0.218 3.664 3.960 -0.131 0.000 0.219 350 G C 1.252 176.158 174.900 0.011 0.000 1.119 350 G CA 0.913 45.766 45.100 -0.412 0.000 0.766 350 G HN 0.618 nan 8.290 nan 0.000 0.552 351 H N -0.154 118.947 119.070 0.051 0.000 2.421 351 H HA 0.048 4.525 4.556 -0.132 0.000 0.298 351 H C 2.330 177.785 175.328 0.212 0.000 1.087 351 H CA 0.841 56.980 56.048 0.152 0.000 1.330 351 H CB 0.038 29.961 29.762 0.269 0.000 1.388 351 H HN 0.343 nan 8.280 nan 0.000 0.526 352 M N 0.399 120.212 119.600 0.356 0.000 2.618 352 M HA -0.018 4.384 4.480 -0.131 0.000 0.240 352 M C 0.632 177.084 176.300 0.254 0.000 1.123 352 M CA 1.014 56.486 55.300 0.287 0.000 1.060 352 M CB 0.175 32.906 32.600 0.218 0.000 1.535 352 M HN 0.351 nan 8.290 nan 0.000 0.507 353 E N 0.326 120.676 120.200 0.250 0.000 2.473 353 E HA 0.116 4.387 4.350 -0.131 0.000 0.204 353 E C 0.125 176.854 176.600 0.216 0.000 0.994 353 E CA -0.100 56.446 56.400 0.242 0.000 0.945 353 E CB 0.803 30.660 29.700 0.261 0.000 0.990 353 E HN 0.196 nan 8.360 nan 0.000 0.493 354 V N 5.197 125.234 119.914 0.206 0.000 2.479 354 V HA 0.065 4.106 4.120 -0.131 0.000 0.281 354 V C -1.692 174.523 176.094 0.202 0.000 1.031 354 V CA -1.002 61.411 62.300 0.188 0.000 1.038 354 V CB 0.095 32.027 31.823 0.181 0.000 0.981 354 V HN 0.079 nan 8.190 nan 0.000 0.478 355 P HA 0.226 nan 4.420 nan 0.000 0.293 355 P C 0.663 178.065 177.300 0.169 0.000 1.304 355 P CA -0.398 62.810 63.100 0.181 0.000 0.767 355 P CB 1.021 32.815 31.700 0.155 0.000 1.247 356 S N -2.343 113.452 115.700 0.157 0.000 2.486 356 S HA 0.072 4.464 4.470 -0.131 0.000 0.220 356 S C 0.815 175.475 174.600 0.101 0.000 1.011 356 S CA 0.528 58.810 58.200 0.137 0.000 0.921 356 S CB -1.084 62.196 63.200 0.133 0.000 0.785 356 S HN 0.711 nan 8.310 nan 0.000 0.517 357 T N -0.629 113.978 114.554 0.088 0.000 2.907 357 T HA 0.754 5.025 4.350 -0.131 0.000 0.292 357 T C -0.965 173.763 174.700 0.048 0.000 1.043 357 T CA -0.794 61.339 62.100 0.055 0.000 1.003 357 T CB 1.879 70.781 68.868 0.055 0.000 1.084 357 T HN 0.012 nan 8.240 nan 0.000 0.483 358 V N 1.889 121.813 119.914 0.017 0.000 2.487 358 V HA 0.637 4.678 4.120 -0.131 0.000 0.298 358 V C -0.080 176.019 176.094 0.009 0.000 1.028 358 V CA -0.696 61.612 62.300 0.013 0.000 0.860 358 V CB 1.850 33.663 31.823 -0.016 0.000 0.991 358 V HN 1.121 nan 8.190 nan 0.000 0.427 359 S N 3.730 119.445 115.700 0.024 0.000 2.593 359 S HA 0.784 5.175 4.470 -0.131 0.000 0.297 359 S C -0.372 174.230 174.600 0.004 0.000 1.112 359 S CA -0.809 57.409 58.200 0.031 0.000 1.043 359 S CB 1.763 64.996 63.200 0.055 0.000 1.054 359 S HN 0.673 nan 8.310 nan 0.000 0.516 360 R N 0.865 121.378 120.500 0.021 0.000 2.664 360 R HA 0.754 5.015 4.340 -0.131 0.000 0.286 360 R C -1.221 175.097 176.300 0.029 0.000 0.967 360 R CA -0.410 55.668 56.100 -0.038 0.000 0.933 360 R CB 0.945 31.218 30.300 -0.046 0.000 1.146 360 R HN 0.489 nan 8.270 nan 0.000 0.468 361 L N 1.925 123.094 121.223 -0.089 0.000 2.436 361 L HA 0.409 4.670 4.340 -0.131 0.000 0.268 361 L C -0.455 176.344 176.870 -0.118 0.000 0.974 361 L CA -1.163 53.635 54.840 -0.070 0.000 0.826 361 L CB 2.050 44.007 42.059 -0.170 0.000 1.291 361 L HN 0.734 nan 8.230 nan 0.000 0.406 362 D N 0.700 121.142 120.400 0.069 0.000 2.289 362 D HA -0.016 4.545 4.640 -0.131 0.000 0.266 362 D C 0.684 176.888 176.300 -0.159 0.000 1.243 362 D CA -0.061 54.005 54.000 0.111 0.000 1.019 362 D CB 0.547 41.458 40.800 0.185 0.000 1.126 362 D HN 0.540 nan 8.370 nan 0.000 0.541 363 E N -1.258 118.882 120.200 -0.099 0.000 2.274 363 E HA -0.072 4.199 4.350 -0.131 0.000 0.194 363 E C 0.719 177.221 176.600 -0.164 0.000 0.996 363 E CA 0.503 56.805 56.400 -0.162 0.000 0.840 363 E CB -0.304 29.359 29.700 -0.060 0.000 0.772 363 E HN 0.428 nan 8.360 nan 0.000 0.491 364 N N 0.024 118.675 118.700 -0.081 0.000 2.295 364 N HA 0.027 4.688 4.740 -0.131 0.000 0.221 364 N C -0.680 174.798 175.510 -0.053 0.000 1.129 364 N CA -0.121 52.950 53.050 0.035 0.000 0.836 364 N CB 0.286 38.842 38.487 0.116 0.000 1.040 364 N HN 0.126 nan 8.380 nan 0.000 0.494 365 Y N -0.108 119.949 120.300 -0.405 0.000 4.538 365 Y HA -0.286 4.184 4.550 -0.134 0.000 0.225 365 Y C 0.242 176.051 175.900 -0.153 0.000 1.074 365 Y CA 0.490 58.340 58.100 -0.416 0.000 1.942 365 Y CB -1.613 36.328 38.460 -0.866 0.000 1.618 365 Y HN 0.291 nan 8.280 nan 0.000 0.642 366 Q N 0.464 120.275 119.800 0.018 0.000 2.306 366 Q HA 0.298 4.559 4.340 -0.131 0.000 0.241 366 Q C -2.062 173.979 176.000 0.068 0.000 0.948 366 Q CA -2.016 53.823 55.803 0.060 0.000 0.886 366 Q CB 0.334 29.108 28.738 0.060 0.000 1.227 366 Q HN 0.006 nan 8.270 nan 0.000 0.457 367 P HA -0.125 nan 4.420 nan 0.000 0.261 367 P C -0.745 176.637 177.300 0.135 0.000 1.173 367 P CA 0.387 63.546 63.100 0.099 0.000 0.760 367 P CB 0.220 31.961 31.700 0.069 0.000 0.783 368 W N 5.934 127.214 121.300 -0.033 0.000 2.247 368 W HA 0.458 5.041 4.660 -0.128 0.000 0.394 368 W C 0.686 177.192 176.519 -0.021 0.000 0.939 368 W CA 1.239 58.563 57.345 -0.035 0.000 1.548 368 W CB -0.430 29.001 29.460 -0.047 0.000 1.610 368 W HN 0.785 nan 8.180 nan 0.000 0.336 369 G N 4.922 113.585 108.800 -0.228 0.000 2.627 369 G HA2 -0.258 3.623 3.960 -0.131 0.000 0.214 369 G HA3 -0.258 3.623 3.960 -0.131 0.000 0.214 369 G C -1.420 173.415 174.900 -0.108 0.000 1.331 369 G CA -0.367 44.564 45.100 -0.282 0.000 0.891 369 G HN 0.276 nan 8.290 nan 0.000 0.539 370 P HA 0.114 nan 4.420 nan 0.000 0.219 370 P C 0.671 177.967 177.300 -0.006 0.000 1.154 370 P CA 1.393 64.468 63.100 -0.042 0.000 0.826 370 P CB 0.140 31.813 31.700 -0.045 0.000 0.795 371 E N -0.293 119.911 120.200 0.006 0.000 2.947 371 E HA 0.398 4.669 4.350 -0.131 0.000 0.229 371 E C 1.102 177.743 176.600 0.068 0.000 1.158 371 E CA -0.353 56.067 56.400 0.034 0.000 1.441 371 E CB 0.284 30.006 29.700 0.036 0.000 1.414 371 E HN 0.113 nan 8.360 nan 0.000 0.432 372 A N 1.185 124.053 122.820 0.080 0.000 1.969 372 A HA -0.129 4.112 4.320 -0.131 0.000 0.218 372 A C 1.108 178.745 177.584 0.089 0.000 1.169 372 A CA 0.868 52.984 52.037 0.131 0.000 0.635 372 A CB 0.108 19.185 19.000 0.128 0.000 0.810 372 A HN 0.325 nan 8.150 nan 0.000 0.445 373 E N 0.088 120.323 120.200 0.058 0.000 2.113 373 E HA 0.569 4.840 4.350 -0.131 0.000 0.273 373 E C -1.426 175.186 176.600 0.020 0.000 0.924 373 E CA -0.379 56.045 56.400 0.041 0.000 0.764 373 E CB 0.626 30.354 29.700 0.047 0.000 1.104 373 E HN 0.389 nan 8.360 nan 0.000 0.406 374 L N 5.363 126.584 121.223 -0.004 0.000 2.333 374 L HA 0.537 4.798 4.340 -0.131 0.000 0.269 374 L C -2.292 174.545 176.870 -0.055 0.000 1.010 374 L CA -2.595 52.221 54.840 -0.040 0.000 0.818 374 L CB 1.902 43.916 42.059 -0.076 0.000 1.306 374 L HN 0.453 nan 8.230 nan 0.000 0.430 375 P HA 0.045 nan 4.420 nan 0.000 0.271 375 P C 0.821 178.014 177.300 -0.179 0.000 1.220 375 P CA -0.232 62.818 63.100 -0.083 0.000 0.768 375 P CB 0.807 32.459 31.700 -0.081 0.000 0.848 376 L N 3.981 125.152 121.223 -0.088 0.000 2.064 376 L HA -0.262 3.999 4.340 -0.131 0.000 0.216 376 L C 2.260 178.818 176.870 -0.521 0.000 1.077 376 L CA 2.122 56.866 54.840 -0.160 0.000 0.766 376 L CB -0.698 41.384 42.059 0.038 0.000 0.890 376 L HN 0.676 nan 8.230 nan 0.000 0.435 377 H N -1.525 117.311 119.070 -0.389 0.000 2.518 377 H HA -0.115 4.362 4.556 -0.131 0.000 0.289 377 H C 1.649 176.762 175.328 -0.359 0.000 1.051 377 H CA 1.462 57.192 56.048 -0.530 0.000 1.280 377 H CB -0.535 29.263 29.762 0.060 0.000 1.380 377 H HN 0.460 nan 8.280 nan 0.000 0.566 378 T N -1.330 112.787 114.554 -0.729 0.000 3.169 378 T HA 0.198 4.469 4.350 -0.131 0.000 0.250 378 T C 1.554 176.097 174.700 -0.263 0.000 1.111 378 T CA -0.166 61.681 62.100 -0.422 0.000 1.010 378 T CB -0.324 68.306 68.868 -0.397 0.000 0.984 378 T HN 0.345 nan 8.240 nan 0.000 0.537 379 L N -0.494 120.491 121.223 -0.396 0.000 2.817 379 L HA 0.470 4.732 4.340 -0.131 0.000 0.248 379 L C -0.343 176.468 176.870 -0.098 0.000 1.133 379 L CA -0.612 54.077 54.840 -0.252 0.000 0.935 379 L CB 0.187 42.108 42.059 -0.230 0.000 1.266 379 L HN 0.157 nan 8.230 nan 0.000 0.535 380 F N 0.591 120.596 119.950 0.091 0.000 2.543 380 F HA 0.159 4.607 4.527 -0.132 0.000 0.375 380 F C 0.706 176.608 175.800 0.171 0.000 1.075 380 F CA -0.798 57.271 58.000 0.114 0.000 1.225 380 F CB -0.795 38.387 39.000 0.304 0.000 1.099 380 F HN -0.043 nan 8.300 nan 0.000 0.561 381 F N 0.338 120.362 119.950 0.124 0.000 3.093 381 F HA -0.312 4.137 4.527 -0.129 0.000 0.287 381 F C 0.462 176.232 175.800 -0.051 0.000 0.882 381 F CA 0.234 58.235 58.000 0.002 0.000 1.063 381 F CB -1.352 37.625 39.000 -0.039 0.000 1.097 381 F HN 0.527 nan 8.300 nan 0.000 0.604 382 N N 0.732 119.452 118.700 0.032 0.000 2.501 382 N HA 0.296 4.957 4.740 -0.131 0.000 0.245 382 N C 0.825 176.262 175.510 -0.121 0.000 0.974 382 N CA 0.496 53.531 53.050 -0.024 0.000 0.941 382 N CB 1.158 39.588 38.487 -0.094 0.000 1.122 382 N HN 0.232 nan 8.380 nan 0.000 0.507 383 T N -0.181 114.304 114.554 -0.115 0.000 3.023 383 T HA 0.010 4.282 4.350 -0.131 0.000 0.249 383 T C 1.775 176.407 174.700 -0.113 0.000 1.050 383 T CA -0.310 61.675 62.100 -0.192 0.000 1.088 383 T CB -0.373 68.201 68.868 -0.490 0.000 0.946 383 T HN 0.627 nan 8.240 nan 0.000 0.480 384 W N 2.369 123.602 121.300 -0.111 0.000 2.421 384 W HA 0.053 4.635 4.660 -0.130 0.000 0.270 384 W C 1.476 177.974 176.519 -0.035 0.000 1.233 384 W CA -0.003 57.298 57.345 -0.074 0.000 1.226 384 W CB -0.668 28.746 29.460 -0.078 0.000 1.121 384 W HN 0.083 nan 8.180 nan 0.000 0.579 385 R N 1.037 120.963 120.500 -0.956 0.000 2.115 385 R HA -0.053 4.209 4.340 -0.131 0.000 0.230 385 R C 2.140 178.223 176.300 -0.362 0.000 1.111 385 R CA 1.340 56.903 56.100 -0.895 0.000 0.976 385 R CB -0.718 29.082 30.300 -0.834 0.000 0.870 385 R HN 0.385 nan 8.270 nan 0.000 0.445 386 I N 0.087 120.516 120.570 -0.236 0.000 2.141 386 I HA -0.247 3.845 4.170 -0.131 0.000 0.236 386 I C 2.103 178.167 176.117 -0.088 0.000 1.071 386 I CA 1.083 62.305 61.300 -0.131 0.000 1.345 386 I CB -0.332 37.625 38.000 -0.072 0.000 1.066 386 I HN -0.044 nan 8.210 nan 0.000 0.406 387 I N 0.710 121.208 120.570 -0.120 0.000 2.163 387 I HA -0.272 3.819 4.170 -0.131 0.000 0.243 387 I C 2.127 178.306 176.117 0.104 0.000 1.085 387 I CA 1.639 62.894 61.300 -0.076 0.000 1.347 387 I CB -0.241 37.751 38.000 -0.013 0.000 1.044 387 I HN 0.056 nan 8.210 nan 0.000 0.408 388 K N -0.306 120.182 120.400 0.148 0.000 2.387 388 K HA 0.033 4.274 4.320 -0.131 0.000 0.198 388 K C -0.166 176.570 176.600 0.225 0.000 1.022 388 K CA 0.396 56.817 56.287 0.224 0.000 1.128 388 K CB 0.216 32.921 32.500 0.340 0.000 0.853 388 K HN 0.100 nan 8.250 nan 0.000 0.523 389 D N -1.268 119.223 120.400 0.152 0.000 3.216 389 D HA 0.236 4.797 4.640 -0.131 0.000 0.348 389 D C 0.135 176.553 176.300 0.196 0.000 1.407 389 D CA 0.563 54.690 54.000 0.211 0.000 0.744 389 D CB 0.268 41.139 40.800 0.117 0.000 1.264 389 D HN 0.143 nan 8.370 nan 0.000 0.543 390 G N -0.430 108.462 108.800 0.154 0.000 2.192 390 G HA2 0.252 4.133 3.960 -0.131 0.000 0.193 390 G HA3 0.252 4.133 3.960 -0.131 0.000 0.193 390 G C 1.006 175.841 174.900 -0.109 0.000 0.999 390 G CA 0.334 45.433 45.100 -0.003 0.000 0.659 390 G HN 1.308 nan 8.290 nan 0.000 0.503 391 G N -0.206 108.583 108.800 -0.018 0.000 2.568 391 G HA2 0.045 3.926 3.960 -0.131 0.000 0.222 391 G HA3 0.045 3.926 3.960 -0.131 0.000 0.222 391 G C 0.914 175.798 174.900 -0.027 0.000 1.321 391 G CA 0.720 45.856 45.100 0.059 0.000 0.893 391 G HN 1.710 nan 8.290 nan 0.000 0.569 392 I N -2.924 117.643 120.570 -0.006 0.000 4.070 392 I HA 0.357 4.448 4.170 -0.131 0.000 0.328 392 I C 1.480 177.535 176.117 -0.102 0.000 1.298 392 I CA 1.211 62.480 61.300 -0.052 0.000 1.173 392 I CB 0.185 38.177 38.000 -0.014 0.000 1.051 392 I HN 0.283 nan 8.210 nan 0.000 0.409 393 D N 3.207 123.543 120.400 -0.107 0.000 2.104 393 D HA -0.093 4.468 4.640 -0.131 0.000 0.194 393 D C -0.608 175.559 176.300 -0.222 0.000 0.994 393 D CA 1.788 55.709 54.000 -0.131 0.000 0.830 393 D CB -1.456 39.296 40.800 -0.080 0.000 0.959 393 D HN 0.353 nan 8.370 nan 0.000 0.452 394 P HA -0.057 nan 4.420 nan 0.000 0.218 394 P C 1.367 178.499 177.300 -0.280 0.000 1.149 394 P CA 0.834 63.665 63.100 -0.448 0.000 0.817 394 P CB 0.037 31.200 31.700 -0.896 0.000 0.785 395 L N -1.590 119.499 121.223 -0.225 0.000 2.109 395 L HA -0.087 4.175 4.340 -0.131 0.000 0.207 395 L C 2.343 179.181 176.870 -0.053 0.000 1.086 395 L CA 1.001 55.767 54.840 -0.123 0.000 0.760 395 L CB -1.051 40.944 42.059 -0.106 0.000 0.910 395 L HN -0.165 nan 8.230 nan 0.000 0.437 396 V N -0.035 119.849 119.914 -0.051 0.000 2.548 396 V HA -0.199 3.842 4.120 -0.131 0.000 0.249 396 V C 2.620 178.745 176.094 0.052 0.000 1.055 396 V CA 1.512 63.822 62.300 0.017 0.000 1.065 396 V CB -0.526 31.303 31.823 0.010 0.000 0.681 396 V HN 0.402 nan 8.190 nan 0.000 0.462 397 R N 0.079 120.563 120.500 -0.026 0.000 2.092 397 R HA -0.077 4.184 4.340 -0.131 0.000 0.231 397 R C 2.479 178.866 176.300 0.145 0.000 1.119 397 R CA 1.359 57.472 56.100 0.021 0.000 0.970 397 R CB -0.822 29.238 30.300 -0.400 0.000 0.864 397 R HN 0.570 nan 8.270 nan 0.000 0.440 398 G N 1.648 110.478 108.800 0.050 0.000 2.459 398 G HA2 -0.258 3.623 3.960 -0.131 0.000 0.217 398 G HA3 -0.258 3.623 3.960 -0.131 0.000 0.217 398 G C 1.448 176.420 174.900 0.120 0.000 1.183 398 G CA 0.590 45.739 45.100 0.081 0.000 0.776 398 G HN 0.139 nan 8.290 nan 0.000 0.552 399 L N -0.197 121.089 121.223 0.105 0.000 2.129 399 L HA -0.094 4.167 4.340 -0.131 0.000 0.212 399 L C 2.846 179.796 176.870 0.133 0.000 1.087 399 L CA 0.693 55.600 54.840 0.112 0.000 0.757 399 L CB -0.250 41.872 42.059 0.104 0.000 0.896 399 L HN 0.236 nan 8.230 nan 0.000 0.434 400 L N -1.410 119.929 121.223 0.193 0.000 2.130 400 L HA 0.001 4.263 4.340 -0.131 0.000 0.200 400 L C 2.653 179.689 176.870 0.277 0.000 1.075 400 L CA 0.915 55.891 54.840 0.227 0.000 0.768 400 L CB -0.560 41.713 42.059 0.356 0.000 0.933 400 L HN 0.128 nan 8.230 nan 0.000 0.451 401 A N -0.914 122.116 122.820 0.350 0.000 2.072 401 A HA 0.032 4.273 4.320 -0.131 0.000 0.216 401 A C 1.125 178.834 177.584 0.209 0.000 1.156 401 A CA 0.681 52.907 52.037 0.315 0.000 0.701 401 A CB -0.015 19.134 19.000 0.248 0.000 0.816 401 A HN 0.054 nan 8.150 nan 0.000 0.458 402 K N 0.415 120.922 120.400 0.178 0.000 2.148 402 K HA 0.516 4.757 4.320 -0.131 0.000 0.239 402 K C -0.497 176.187 176.600 0.140 0.000 1.018 402 K CA -0.247 56.126 56.287 0.144 0.000 0.923 402 K CB 0.655 33.231 32.500 0.126 0.000 1.117 402 K HN 0.194 nan 8.250 nan 0.000 0.477 403 K N 0.137 120.616 120.400 0.131 0.000 2.166 403 K HA 0.363 4.604 4.320 -0.131 0.000 0.245 403 K C 0.066 176.762 176.600 0.159 0.000 0.967 403 K CA -0.557 55.812 56.287 0.136 0.000 0.863 403 K CB 1.613 34.181 32.500 0.114 0.000 1.107 403 K HN 0.356 nan 8.250 nan 0.000 0.436 404 S N 0.676 116.492 115.700 0.193 0.000 2.655 404 S HA 0.123 4.514 4.470 -0.131 0.000 0.265 404 S C -0.394 174.323 174.600 0.196 0.000 1.240 404 S CA -0.481 57.859 58.200 0.234 0.000 0.986 404 S CB 0.591 64.011 63.200 0.366 0.000 0.985 404 S HN 0.375 nan 8.310 nan 0.000 0.562 405 K N 1.665 122.189 120.400 0.206 0.000 2.227 405 K HA 0.298 4.539 4.320 -0.131 0.000 0.280 405 K C -0.900 175.807 176.600 0.180 0.000 1.041 405 K CA -0.554 55.839 56.287 0.178 0.000 0.905 405 K CB 0.488 33.103 32.500 0.191 0.000 1.068 405 K HN 0.385 nan 8.250 nan 0.000 0.470 406 L N 5.386 126.685 121.223 0.128 0.000 2.360 406 L HA 0.141 4.403 4.340 -0.131 0.000 0.276 406 L C 0.152 177.074 176.870 0.087 0.000 1.121 406 L CA 0.150 55.054 54.840 0.106 0.000 0.845 406 L CB 0.748 42.842 42.059 0.058 0.000 1.143 406 L HN 0.725 nan 8.230 nan 0.000 0.452 407 M N 5.735 125.399 119.600 0.107 0.000 2.260 407 M HA 0.030 4.431 4.480 -0.131 0.000 0.348 407 M C -0.585 175.727 176.300 0.020 0.000 1.342 407 M CA 0.837 56.184 55.300 0.077 0.000 1.040 407 M CB -0.372 32.279 32.600 0.086 0.000 1.810 407 M HN 0.766 nan 8.290 nan 0.000 0.453 408 N N 4.005 122.697 118.700 -0.013 0.000 2.454 408 N HA 0.157 4.819 4.740 -0.131 0.000 0.291 408 N C 0.099 175.578 175.510 -0.051 0.000 1.079 408 N CA -0.212 52.809 53.050 -0.048 0.000 0.893 408 N CB 1.299 39.727 38.487 -0.097 0.000 1.512 408 N HN 0.686 nan 8.380 nan 0.000 0.497 409 Q N 0.917 120.694 119.800 -0.038 0.000 2.173 409 Q HA -0.169 4.092 4.340 -0.131 0.000 0.208 409 Q C 0.129 176.114 176.000 -0.026 0.000 0.989 409 Q CA 1.722 57.506 55.803 -0.032 0.000 0.872 409 Q CB 0.235 28.957 28.738 -0.027 0.000 0.909 409 Q HN 0.583 nan 8.270 nan 0.000 0.420 410 D N -0.032 120.343 120.400 -0.041 0.000 2.249 410 D HA 0.006 4.567 4.640 -0.131 0.000 0.205 410 D C 0.107 176.370 176.300 -0.063 0.000 0.962 410 D CA 0.950 54.930 54.000 -0.033 0.000 0.860 410 D CB 0.292 41.071 40.800 -0.036 0.000 0.955 410 D HN 0.103 nan 8.370 nan 0.000 0.505 411 K N 0.500 120.790 120.400 -0.183 0.000 2.687 411 K HA 0.339 4.580 4.320 -0.131 0.000 0.197 411 K C 0.654 177.093 176.600 -0.270 0.000 1.049 411 K CA -0.105 55.868 56.287 -0.524 0.000 1.030 411 K CB 1.557 33.428 32.500 -1.048 0.000 1.261 411 K HN -0.112 nan 8.250 nan 0.000 0.565 412 M N 0.030 119.694 119.600 0.107 0.000 2.094 412 M HA 0.047 4.448 4.480 -0.131 0.000 0.256 412 M C 0.649 177.142 176.300 0.322 0.000 1.096 412 M CA 1.066 56.467 55.300 0.168 0.000 1.133 412 M CB 0.219 32.894 32.600 0.124 0.000 1.284 412 M HN 0.033 nan 8.290 nan 0.000 0.424 413 V N 0.762 120.930 119.914 0.422 0.000 2.417 413 V HA 0.189 4.230 4.120 -0.131 0.000 0.291 413 V C 0.170 176.453 176.094 0.314 0.000 1.024 413 V CA -0.711 61.818 62.300 0.381 0.000 0.861 413 V CB 1.511 33.542 31.823 0.347 0.000 0.985 413 V HN 0.348 nan 8.190 nan 0.000 0.436 414 T N 2.996 117.708 114.554 0.263 0.000 2.906 414 T HA 0.003 4.274 4.350 -0.131 0.000 0.320 414 T C 1.393 176.059 174.700 -0.057 0.000 1.088 414 T CA 0.431 62.539 62.100 0.014 0.000 1.120 414 T CB 0.790 69.750 68.868 0.153 0.000 1.000 414 T HN 0.792 nan 8.240 nan 0.000 0.550 415 S N 2.447 118.041 115.700 -0.178 0.000 2.481 415 S HA -0.041 4.350 4.470 -0.131 0.000 0.231 415 S C 1.885 176.507 174.600 0.036 0.000 0.996 415 S CA 0.357 58.505 58.200 -0.086 0.000 0.942 415 S CB -0.107 63.013 63.200 -0.133 0.000 0.768 415 S HN 0.667 nan 8.310 nan 0.000 0.520 416 E N 1.014 121.275 120.200 0.102 0.000 2.204 416 E HA 0.012 4.283 4.350 -0.131 0.000 0.194 416 E C 1.743 178.550 176.600 0.344 0.000 0.989 416 E CA 0.657 57.193 56.400 0.227 0.000 0.824 416 E CB -0.083 29.763 29.700 0.243 0.000 0.756 416 E HN 0.470 nan 8.360 nan 0.000 0.477 417 L N -0.578 120.792 121.223 0.245 0.000 2.316 417 L HA 0.113 4.374 4.340 -0.131 0.000 0.207 417 L C 2.575 179.517 176.870 0.120 0.000 1.070 417 L CA 0.167 55.121 54.840 0.191 0.000 0.820 417 L CB 0.025 42.160 42.059 0.125 0.000 0.992 417 L HN -0.062 nan 8.230 nan 0.000 0.466 418 R N -0.165 120.397 120.500 0.103 0.000 2.148 418 R HA -0.047 4.214 4.340 -0.131 0.000 0.223 418 R C 1.496 177.841 176.300 0.074 0.000 1.088 418 R CA 1.052 57.202 56.100 0.083 0.000 0.985 418 R CB 0.242 30.582 30.300 0.067 0.000 0.880 418 R HN 0.376 nan 8.270 nan 0.000 0.451 419 N N -0.586 118.157 118.700 0.073 0.000 2.445 419 N HA 0.033 4.694 4.740 -0.131 0.000 0.204 419 N C -0.122 175.444 175.510 0.093 0.000 1.098 419 N CA 0.490 53.570 53.050 0.050 0.000 0.859 419 N CB 0.800 39.284 38.487 -0.005 0.000 1.249 419 N HN 0.042 nan 8.380 nan 0.000 0.462 420 K N 1.065 121.561 120.400 0.160 0.000 3.045 420 K HA 0.260 4.501 4.320 -0.131 0.000 0.211 420 K C -0.612 176.295 176.600 0.512 0.000 1.141 420 K CA -0.324 56.113 56.287 0.250 0.000 1.036 420 K CB 0.936 33.447 32.500 0.018 0.000 0.851 420 K HN -0.079 nan 8.250 nan 0.000 0.462 421 L N 1.365 122.819 121.223 0.385 0.000 2.331 421 L HA 0.305 4.567 4.340 -0.131 0.000 0.278 421 L C -0.567 176.475 176.870 0.286 0.000 1.106 421 L CA -0.300 54.692 54.840 0.254 0.000 0.824 421 L CB 0.192 42.255 42.059 0.006 0.000 1.142 421 L HN 0.130 nan 8.230 nan 0.000 0.443 422 F N 4.837 124.840 119.950 0.088 0.000 2.411 422 F HA 0.385 4.833 4.527 -0.132 0.000 0.350 422 F C -0.068 175.594 175.800 -0.229 0.000 1.114 422 F CA -0.234 57.709 58.000 -0.095 0.000 1.135 422 F CB 0.611 39.463 39.000 -0.247 0.000 1.120 422 F HN 0.446 nan 8.300 nan 0.000 0.495 423 Q N 8.452 127.645 119.800 -1.012 0.000 2.307 423 Q HA 0.225 4.487 4.340 -0.131 0.000 0.262 423 Q C -1.770 173.542 176.000 -1.146 0.000 0.961 423 Q CA -1.940 53.290 55.803 -0.954 0.000 0.882 423 Q CB 1.793 29.831 28.738 -1.166 0.000 1.264 423 Q HN 0.465 nan 8.270 nan 0.000 0.446 424 P HA -0.180 nan 4.420 nan 0.000 0.218 424 P C 0.771 177.697 177.300 -0.622 0.000 1.146 424 P CA 1.494 64.124 63.100 -0.783 0.000 0.813 424 P CB 0.293 31.630 31.700 -0.604 0.000 0.778 425 T N -1.784 112.349 114.554 -0.701 0.000 2.942 425 T HA -0.021 4.250 4.350 -0.131 0.000 0.265 425 T C 1.067 175.237 174.700 -0.882 0.000 1.062 425 T CA 0.985 62.617 62.100 -0.781 0.000 1.139 425 T CB -0.370 67.933 68.868 -0.943 0.000 0.883 425 T HN 0.293 nan 8.240 nan 0.000 0.468 426 H N 0.355 119.118 119.070 -0.510 0.000 2.810 426 H HA 0.508 4.985 4.556 -0.131 0.000 0.316 426 H C 0.459 175.454 175.328 -0.555 0.000 1.426 426 H CA -0.671 55.145 56.048 -0.386 0.000 1.413 426 H CB 1.248 30.935 29.762 -0.125 0.000 1.874 426 H HN 0.012 nan 8.280 nan 0.000 0.737 427 K N 0.316 120.641 120.400 -0.125 0.000 2.374 427 K HA 0.255 4.497 4.320 -0.131 0.000 0.202 427 K C 0.341 177.136 176.600 0.325 0.000 1.040 427 K CA 0.135 56.391 56.287 -0.051 0.000 1.085 427 K CB 0.649 33.205 32.500 0.094 0.000 0.873 427 K HN 0.377 nan 8.250 nan 0.000 0.539 428 I N -2.389 118.323 120.570 0.236 0.000 2.693 428 I HA 0.376 4.467 4.170 -0.131 0.000 0.303 428 I C -0.577 175.810 176.117 0.450 0.000 1.025 428 I CA -1.058 60.468 61.300 0.375 0.000 1.086 428 I CB 1.484 39.615 38.000 0.219 0.000 1.268 428 I HN -0.103 nan 8.210 nan 0.000 0.440 429 H N 3.627 122.946 119.070 0.415 0.000 2.638 429 H HA 0.458 4.935 4.556 -0.131 0.000 0.232 429 H C 0.692 176.193 175.328 0.289 0.000 1.756 429 H CA -0.181 56.145 56.048 0.463 0.000 1.234 429 H CB 0.330 30.368 29.762 0.460 0.000 1.616 429 H HN 0.868 nan 8.280 nan 0.000 0.510 430 G N 0.397 109.389 108.800 0.319 0.000 4.552 430 G HA2 0.133 4.014 3.960 -0.131 0.000 0.281 430 G HA3 0.133 4.014 3.960 -0.131 0.000 0.281 430 G C -0.530 174.383 174.900 0.022 0.000 1.037 430 G CA -0.213 44.965 45.100 0.130 0.000 0.806 430 G HN 0.134 nan 8.290 nan 0.000 0.495 431 F N 0.359 120.345 119.950 0.061 0.000 2.380 431 F HA 0.542 4.991 4.527 -0.131 0.000 0.321 431 F C 0.010 175.832 175.800 0.037 0.000 1.103 431 F CA -0.936 57.084 58.000 0.032 0.000 1.067 431 F CB 1.716 40.705 39.000 -0.019 0.000 1.265 431 F HN -0.056 nan 8.300 nan 0.000 0.517 432 D N 1.774 122.302 120.400 0.212 0.000 2.461 432 D HA 0.161 4.722 4.640 -0.131 0.000 0.240 432 D C 0.717 177.062 176.300 0.076 0.000 1.094 432 D CA -0.357 53.715 54.000 0.120 0.000 0.868 432 D CB 1.085 41.939 40.800 0.089 0.000 1.062 432 D HN 0.390 nan 8.370 nan 0.000 0.530 433 L N 4.684 125.917 121.223 0.017 0.000 2.043 433 L HA -0.132 4.129 4.340 -0.131 0.000 0.212 433 L C 1.994 178.777 176.870 -0.145 0.000 1.075 433 L CA 2.539 57.322 54.840 -0.094 0.000 0.752 433 L CB -0.595 41.343 42.059 -0.200 0.000 0.891 433 L HN 0.503 nan 8.230 nan 0.000 0.432 434 A N -0.735 122.047 122.820 -0.063 0.000 1.877 434 A HA -0.127 4.115 4.320 -0.131 0.000 0.216 434 A C 2.462 179.964 177.584 -0.136 0.000 1.186 434 A CA 2.048 54.026 52.037 -0.098 0.000 0.620 434 A CB -1.236 17.895 19.000 0.217 0.000 0.822 434 A HN 0.583 nan 8.150 nan 0.000 0.443 435 A N 0.200 123.002 122.820 -0.031 0.000 1.858 435 A HA -0.091 4.150 4.320 -0.131 0.000 0.216 435 A C 2.057 179.588 177.584 -0.088 0.000 1.190 435 A CA 1.653 53.662 52.037 -0.047 0.000 0.617 435 A CB -0.600 18.383 19.000 -0.028 0.000 0.827 435 A HN 0.435 nan 8.150 nan 0.000 0.443 436 I N 0.561 121.124 120.570 -0.011 0.000 2.118 436 I HA -0.282 3.809 4.170 -0.131 0.000 0.241 436 I C 2.133 178.285 176.117 0.059 0.000 1.070 436 I CA 1.762 63.143 61.300 0.135 0.000 1.327 436 I CB -1.803 36.301 38.000 0.173 0.000 1.034 436 I HN 0.329 nan 8.210 nan 0.000 0.405 437 N N 1.147 119.744 118.700 -0.173 0.000 2.061 437 N HA -0.174 4.488 4.740 -0.131 0.000 0.193 437 N C 2.015 177.406 175.510 -0.198 0.000 1.030 437 N CA 1.304 54.157 53.050 -0.329 0.000 0.856 437 N CB -0.568 37.258 38.487 -1.103 0.000 1.023 437 N HN 0.341 nan 8.380 nan 0.000 0.424 438 L N 0.487 121.592 121.223 -0.196 0.000 2.056 438 L HA -0.154 4.107 4.340 -0.131 0.000 0.207 438 L C 2.497 179.343 176.870 -0.040 0.000 1.078 438 L CA 1.024 55.854 54.840 -0.018 0.000 0.749 438 L CB -0.361 41.748 42.059 0.084 0.000 0.901 438 L HN 0.145 nan 8.230 nan 0.000 0.433 439 Q N 0.065 119.778 119.800 -0.144 0.000 2.124 439 Q HA -0.232 4.029 4.340 -0.131 0.000 0.202 439 Q C 2.225 178.183 176.000 -0.070 0.000 0.977 439 Q CA 1.441 57.053 55.803 -0.319 0.000 0.850 439 Q CB -0.011 28.172 28.738 -0.925 0.000 0.901 439 Q HN 0.127 nan 8.270 nan 0.000 0.429 440 R N -1.003 119.600 120.500 0.171 0.000 2.115 440 R HA -0.024 4.237 4.340 -0.131 0.000 0.226 440 R C 2.080 178.508 176.300 0.214 0.000 1.100 440 R CA 1.417 57.788 56.100 0.453 0.000 0.980 440 R CB -0.917 29.682 30.300 0.498 0.000 0.875 440 R HN 0.388 nan 8.270 nan 0.000 0.445 441 C N 0.072 119.262 119.300 -0.183 0.000 2.401 441 C HA -0.093 4.288 4.460 -0.131 0.000 0.276 441 C C 2.471 177.370 174.990 -0.152 0.000 1.233 441 C CA 1.221 59.843 59.018 -0.661 0.000 1.753 441 C CB -0.800 26.664 27.740 -0.459 0.000 2.029 441 C HN 0.515 nan 8.230 nan 0.000 0.478 442 R N 0.155 120.692 120.500 0.062 0.000 2.119 442 R HA -0.076 4.185 4.340 -0.131 0.000 0.222 442 R C 1.831 178.305 176.300 0.290 0.000 1.088 442 R CA 1.428 57.648 56.100 0.201 0.000 0.984 442 R CB -0.430 30.043 30.300 0.287 0.000 0.884 442 R HN 0.505 nan 8.270 nan 0.000 0.447 443 D N 0.362 121.004 120.400 0.403 0.000 2.123 443 D HA -0.173 4.388 4.640 -0.131 0.000 0.196 443 D C 1.427 178.029 176.300 0.503 0.000 0.992 443 D CA 1.362 55.672 54.000 0.516 0.000 0.833 443 D CB 0.017 41.263 40.800 0.744 0.000 0.954 443 D HN 0.371 nan 8.370 nan 0.000 0.455 444 H N -1.536 117.690 119.070 0.260 0.000 2.548 444 H HA 0.211 4.688 4.556 -0.132 0.000 0.265 444 H C 1.004 176.321 175.328 -0.018 0.000 0.969 444 H CA 0.313 56.495 56.048 0.223 0.000 1.155 444 H CB 0.441 30.428 29.762 0.375 0.000 1.394 444 H HN 0.288 nan 8.280 nan 0.000 0.570 445 G N 1.632 110.378 108.800 -0.091 0.000 2.225 445 G HA2 -0.251 3.630 3.960 -0.131 0.000 0.264 445 G HA3 -0.251 3.630 3.960 -0.131 0.000 0.264 445 G C 0.175 174.955 174.900 -0.200 0.000 1.060 445 G CA -0.174 44.629 45.100 -0.495 0.000 0.833 445 G HN 0.090 nan 8.290 nan 0.000 0.498 446 M N 0.212 119.777 119.600 -0.058 0.000 2.238 446 M HA 0.203 4.604 4.480 -0.131 0.000 0.350 446 M C -1.600 174.735 176.300 0.059 0.000 1.321 446 M CA -1.894 53.431 55.300 0.042 0.000 1.097 446 M CB -0.208 32.358 32.600 -0.057 0.000 1.713 446 M HN 0.005 nan 8.290 nan 0.000 0.455 447 P HA 0.106 nan 4.420 nan 0.000 0.270 447 P C 0.376 177.695 177.300 0.031 0.000 1.223 447 P CA -0.113 62.953 63.100 -0.056 0.000 0.785 447 P CB 0.405 31.914 31.700 -0.319 0.000 0.923 448 G N -0.031 108.734 108.800 -0.058 0.000 2.716 448 G HA2 -0.109 3.772 3.960 -0.131 0.000 0.251 448 G HA3 -0.109 3.772 3.960 -0.131 0.000 0.251 448 G C 0.382 175.369 174.900 0.145 0.000 1.224 448 G CA -0.119 44.990 45.100 0.016 0.000 0.891 448 G HN 0.510 nan 8.290 nan 0.000 0.561 449 Y N 0.331 120.648 120.300 0.029 0.000 2.128 449 Y HA -0.201 4.270 4.550 -0.132 0.000 0.284 449 Y C 2.592 178.543 175.900 0.085 0.000 1.154 449 Y CA 2.414 60.560 58.100 0.077 0.000 1.149 449 Y CB -0.023 38.417 38.460 -0.034 0.000 0.976 449 Y HN 0.436 nan 8.280 nan 0.000 0.505 450 N N -0.490 118.187 118.700 -0.037 0.000 2.381 450 N HA -0.144 4.517 4.740 -0.131 0.000 0.182 450 N C 2.020 177.455 175.510 -0.125 0.000 1.025 450 N CA 1.180 54.153 53.050 -0.128 0.000 0.888 450 N CB -0.280 38.196 38.487 -0.020 0.000 0.965 450 N HN 0.323 nan 8.380 nan 0.000 0.438 451 S N -0.503 115.106 115.700 -0.152 0.000 2.368 451 S HA -0.065 4.326 4.470 -0.131 0.000 0.224 451 S C 1.528 175.932 174.600 -0.326 0.000 1.029 451 S CA 0.841 58.870 58.200 -0.285 0.000 0.988 451 S CB -0.119 62.813 63.200 -0.447 0.000 0.838 451 S HN 0.466 nan 8.310 nan 0.000 0.462 452 W N 1.395 122.664 121.300 -0.051 0.000 2.476 452 W HA 0.152 4.734 4.660 -0.130 0.000 0.281 452 W C 2.476 178.989 176.519 -0.009 0.000 1.230 452 W CA -0.263 57.071 57.345 -0.018 0.000 1.287 452 W CB -0.039 29.383 29.460 -0.063 0.000 1.108 452 W HN 0.055 nan 8.180 nan 0.000 0.567 453 R N 0.147 120.648 120.500 0.001 0.000 2.096 453 R HA -0.074 4.188 4.340 -0.131 0.000 0.235 453 R C 2.276 178.592 176.300 0.027 0.000 1.127 453 R CA 1.545 57.601 56.100 -0.073 0.000 0.968 453 R CB -1.420 28.713 30.300 -0.279 0.000 0.861 453 R HN 0.347 nan 8.270 nan 0.000 0.440 454 G N 0.123 108.934 108.800 0.019 0.000 2.394 454 G HA2 -0.273 3.608 3.960 -0.131 0.000 0.214 454 G HA3 -0.273 3.608 3.960 -0.131 0.000 0.214 454 G C 1.374 176.323 174.900 0.082 0.000 1.176 454 G CA 0.216 45.331 45.100 0.026 0.000 0.786 454 G HN 0.295 nan 8.290 nan 0.000 0.533 455 F N 1.038 120.972 119.950 -0.026 0.000 2.184 455 F HA -0.187 4.261 4.527 -0.132 0.000 0.301 455 F C 2.012 177.867 175.800 0.092 0.000 1.076 455 F CA 1.354 59.370 58.000 0.027 0.000 1.295 455 F CB -0.005 39.043 39.000 0.080 0.000 1.026 455 F HN 0.165 nan 8.300 nan 0.000 0.494 456 c N 0.596 119.345 118.600 0.249 0.000 2.754 456 c HA 0.440 4.931 4.570 -0.131 0.000 0.276 456 c C 1.644 175.829 174.090 0.157 0.000 1.264 456 c CA 0.440 56.889 56.329 0.201 0.000 1.700 456 c CB -1.078 41.573 42.510 0.235 0.000 1.885 456 c HN 0.850 nan 8.230 nan 0.000 0.607 457 G N 1.327 110.172 108.800 0.075 0.000 2.176 457 G HA2 -0.234 3.648 3.960 -0.131 0.000 0.252 457 G HA3 -0.234 3.648 3.960 -0.131 0.000 0.252 457 G C -0.205 174.729 174.900 0.056 0.000 1.024 457 G CA 0.099 45.228 45.100 0.047 0.000 0.755 457 G HN 0.542 nan 8.290 nan 0.000 0.507 458 L N 0.728 121.985 121.223 0.057 0.000 2.330 458 L HA 0.637 4.898 4.340 -0.131 0.000 0.271 458 L C 1.319 178.199 176.870 0.016 0.000 1.013 458 L CA -0.622 54.244 54.840 0.044 0.000 0.816 458 L CB 1.775 43.864 42.059 0.050 0.000 1.287 458 L HN 0.374 nan 8.230 nan 0.000 0.435 459 S N 1.084 116.796 115.700 0.019 0.000 2.558 459 S HA 0.053 4.445 4.470 -0.131 0.000 0.287 459 S C -0.310 174.293 174.600 0.005 0.000 1.321 459 S CA -0.463 57.746 58.200 0.015 0.000 1.048 459 S CB 0.310 63.525 63.200 0.025 0.000 0.844 459 S HN 0.608 nan 8.310 nan 0.000 0.512 460 Q N 2.458 122.261 119.800 0.006 0.000 2.462 460 Q HA 0.352 4.614 4.340 -0.131 0.000 0.247 460 Q C -2.445 173.577 176.000 0.037 0.000 1.044 460 Q CA -1.948 53.858 55.803 0.004 0.000 0.803 460 Q CB 1.194 29.927 28.738 -0.009 0.000 1.190 460 Q HN 0.584 nan 8.270 nan 0.000 0.507 461 P HA 0.037 nan 4.420 nan 0.000 0.271 461 P C -0.183 177.160 177.300 0.072 0.000 1.220 461 P CA -0.193 62.952 63.100 0.075 0.000 0.768 461 P CB 1.338 33.099 31.700 0.102 0.000 0.848 462 K N 0.564 120.997 120.400 0.055 0.000 2.365 462 K HA 0.112 4.353 4.320 -0.131 0.000 0.195 462 K C 1.110 177.739 176.600 0.049 0.000 1.079 462 K CA 0.793 57.112 56.287 0.054 0.000 0.979 462 K CB 0.116 32.644 32.500 0.047 0.000 0.929 462 K HN 0.610 nan 8.250 nan 0.000 0.523 463 T N -2.013 112.566 114.554 0.041 0.000 2.949 463 T HA 0.344 4.615 4.350 -0.131 0.000 0.287 463 T C 1.290 176.005 174.700 0.025 0.000 1.034 463 T CA -0.809 61.310 62.100 0.032 0.000 1.018 463 T CB 1.507 70.393 68.868 0.029 0.000 1.135 463 T HN -0.078 nan 8.240 nan 0.000 0.532 464 L N 0.032 121.265 121.223 0.017 0.000 2.046 464 L HA -0.029 4.232 4.340 -0.131 0.000 0.208 464 L C 2.642 179.520 176.870 0.014 0.000 1.077 464 L CA 1.646 56.492 54.840 0.010 0.000 0.747 464 L CB -0.375 41.687 42.059 0.005 0.000 0.896 464 L HN 0.736 nan 8.230 nan 0.000 0.432 465 K N 0.004 120.414 120.400 0.016 0.000 2.097 465 K HA -0.099 4.142 4.320 -0.131 0.000 0.206 465 K C 1.840 178.453 176.600 0.022 0.000 1.049 465 K CA 1.371 57.668 56.287 0.017 0.000 0.933 465 K CB -0.657 31.852 32.500 0.016 0.000 0.717 465 K HN 0.405 nan 8.250 nan 0.000 0.442 466 G N 0.660 109.477 108.800 0.027 0.000 2.433 466 G HA2 -0.242 3.639 3.960 -0.131 0.000 0.216 466 G HA3 -0.242 3.639 3.960 -0.131 0.000 0.216 466 G C 1.379 176.305 174.900 0.042 0.000 1.186 466 G CA 0.904 46.025 45.100 0.036 0.000 0.779 466 G HN 0.302 nan 8.290 nan 0.000 0.543 467 L N 0.578 121.825 121.223 0.040 0.000 2.083 467 L HA -0.044 4.217 4.340 -0.131 0.000 0.209 467 L C 2.962 179.845 176.870 0.022 0.000 1.083 467 L CA 1.833 56.695 54.840 0.037 0.000 0.752 467 L CB -0.588 41.479 42.059 0.014 0.000 0.899 467 L HN 0.344 nan 8.230 nan 0.000 0.433 468 Q N -1.571 118.238 119.800 0.016 0.000 2.084 468 Q HA -0.185 4.076 4.340 -0.131 0.000 0.202 468 Q C 1.979 177.988 176.000 0.016 0.000 0.978 468 Q CA 2.134 57.943 55.803 0.011 0.000 0.844 468 Q CB -0.343 28.401 28.738 0.009 0.000 0.898 468 Q HN 0.515 nan 8.270 nan 0.000 0.426 469 T N 0.544 115.111 114.554 0.022 0.000 2.708 469 T HA -0.109 4.162 4.350 -0.131 0.000 0.266 469 T C 2.028 176.747 174.700 0.032 0.000 1.037 469 T CA 1.217 63.332 62.100 0.025 0.000 1.146 469 T CB -0.209 68.675 68.868 0.026 0.000 0.865 469 T HN 0.040 nan 8.240 nan 0.000 0.435 470 V N 0.921 120.862 119.914 0.045 0.000 2.427 470 V HA -0.031 4.010 4.120 -0.131 0.000 0.248 470 V C 2.172 178.298 176.094 0.054 0.000 1.051 470 V CA 1.223 63.561 62.300 0.063 0.000 1.048 470 V CB -0.364 31.522 31.823 0.104 0.000 0.666 470 V HN 0.314 nan 8.190 nan 0.000 0.456 471 L N -0.667 120.577 121.223 0.036 0.000 2.509 471 L HA 0.193 4.454 4.340 -0.131 0.000 0.222 471 L C 1.175 178.049 176.870 0.007 0.000 1.123 471 L CA 0.707 55.554 54.840 0.013 0.000 0.856 471 L CB -0.920 41.131 42.059 -0.013 0.000 0.985 471 L HN 0.316 nan 8.230 nan 0.000 0.456 472 K N 1.203 121.609 120.400 0.011 0.000 3.278 472 K HA -0.238 4.003 4.320 -0.131 0.000 0.270 472 K C -0.204 176.397 176.600 0.002 0.000 0.955 472 K CA 0.513 56.805 56.287 0.008 0.000 0.723 472 K CB -1.355 31.149 32.500 0.008 0.000 1.382 472 K HN 0.314 nan 8.250 nan 0.000 0.461 473 N N 0.110 118.810 118.700 0.000 0.000 2.777 473 N HA 0.115 4.776 4.740 -0.131 0.000 0.260 473 N C 0.010 175.518 175.510 -0.002 0.000 1.113 473 N CA -0.600 52.449 53.050 -0.003 0.000 0.996 473 N CB 1.115 39.597 38.487 -0.008 0.000 1.584 473 N HN 0.007 nan 8.380 nan 0.000 0.573 474 K N 2.346 122.746 120.400 0.000 0.000 2.031 474 K HA 0.073 4.314 4.320 -0.131 0.000 0.205 474 K C 1.688 178.288 176.600 -0.000 0.000 1.049 474 K CA 0.868 57.156 56.287 0.001 0.000 0.939 474 K CB 0.247 32.748 32.500 0.003 0.000 0.717 474 K HN 0.465 nan 8.250 nan 0.000 0.438 475 I N 1.351 121.921 120.570 -0.000 0.000 2.113 475 I HA -0.253 3.838 4.170 -0.131 0.000 0.238 475 I C 2.466 178.583 176.117 -0.000 0.000 1.070 475 I CA 1.013 62.314 61.300 0.001 0.000 1.332 475 I CB -1.164 36.838 38.000 0.003 0.000 1.044 475 I HN 0.150 nan 8.210 nan 0.000 0.402 476 L N 1.806 123.027 121.223 -0.004 0.000 1.978 476 L HA -0.229 4.033 4.340 -0.131 0.000 0.218 476 L C 2.634 179.497 176.870 -0.012 0.000 1.075 476 L CA 2.662 57.498 54.840 -0.008 0.000 0.767 476 L CB -1.088 40.961 42.059 -0.017 0.000 0.890 476 L HN 0.247 nan 8.230 nan 0.000 0.434 477 A N -0.974 121.836 122.820 -0.016 0.000 1.948 477 A HA -0.332 3.909 4.320 -0.131 0.000 0.220 477 A C 2.465 180.044 177.584 -0.010 0.000 1.177 477 A CA 2.334 54.359 52.037 -0.019 0.000 0.636 477 A CB -0.724 18.268 19.000 -0.013 0.000 0.815 477 A HN 0.582 nan 8.150 nan 0.000 0.449 478 K N -0.361 120.035 120.400 -0.005 0.000 2.057 478 K HA -0.103 4.138 4.320 -0.131 0.000 0.206 478 K C 2.038 178.636 176.600 -0.004 0.000 1.050 478 K CA 1.544 57.828 56.287 -0.004 0.000 0.935 478 K CB -0.111 32.387 32.500 -0.003 0.000 0.715 478 K HN 0.494 nan 8.250 nan 0.000 0.439 479 K N 0.175 120.576 120.400 0.001 0.000 2.057 479 K HA -0.126 4.115 4.320 -0.131 0.000 0.206 479 K C 1.974 178.583 176.600 0.015 0.000 1.050 479 K CA 0.833 57.122 56.287 0.004 0.000 0.935 479 K CB -0.105 32.401 32.500 0.010 0.000 0.715 479 K HN 0.025 nan 8.250 nan 0.000 0.439 480 L N 1.044 122.290 121.223 0.037 0.000 2.017 480 L HA -0.154 4.108 4.340 -0.131 0.000 0.208 480 L C 2.242 179.180 176.870 0.115 0.000 1.073 480 L CA 1.686 56.594 54.840 0.112 0.000 0.745 480 L CB -0.521 41.566 42.059 0.048 0.000 0.894 480 L HN 0.229 nan 8.230 nan 0.000 0.432 481 M N -0.876 118.743 119.600 0.032 0.000 2.108 481 M HA -0.202 4.199 4.480 -0.131 0.000 0.261 481 M C 1.815 178.089 176.300 -0.044 0.000 1.066 481 M CA 1.477 56.774 55.300 -0.006 0.000 1.107 481 M CB -1.291 31.296 32.600 -0.022 0.000 1.356 481 M HN 0.206 nan 8.290 nan 0.000 0.406 482 D N -0.098 120.278 120.400 -0.040 0.000 2.264 482 D HA -0.041 4.520 4.640 -0.131 0.000 0.208 482 D C 2.184 178.428 176.300 -0.093 0.000 0.966 482 D CA 0.799 54.762 54.000 -0.062 0.000 0.864 482 D CB -0.023 40.752 40.800 -0.041 0.000 0.933 482 D HN 0.326 nan 8.370 nan 0.000 0.499 483 L N -1.264 119.897 121.223 -0.104 0.000 2.253 483 L HA -0.030 4.231 4.340 -0.131 0.000 0.205 483 L C 1.409 178.092 176.870 -0.312 0.000 1.078 483 L CA 0.638 55.342 54.840 -0.227 0.000 0.805 483 L CB 0.131 42.007 42.059 -0.306 0.000 0.963 483 L HN 0.011 nan 8.230 nan 0.000 0.459 484 Y N -1.094 119.142 120.300 -0.107 0.000 2.442 484 Y HA 0.081 4.553 4.550 -0.131 0.000 0.250 484 Y C 1.267 177.006 175.900 -0.268 0.000 1.113 484 Y CA -0.524 57.503 58.100 -0.122 0.000 1.273 484 Y CB 0.491 38.902 38.460 -0.082 0.000 1.138 484 Y HN -0.073 nan 8.280 nan 0.000 0.522 485 K N -0.338 119.918 120.400 -0.240 0.000 3.518 485 K HA -0.266 3.975 4.320 -0.131 0.000 0.287 485 K C 0.379 176.715 176.600 -0.440 0.000 0.935 485 K CA 1.829 57.754 56.287 -0.604 0.000 1.201 485 K CB -1.694 29.844 32.500 -1.604 0.000 1.453 485 K HN 0.366 nan 8.250 nan 0.000 0.443 486 T N -0.445 114.000 114.554 -0.182 0.000 3.172 486 T HA 0.433 4.704 4.350 -0.131 0.000 0.320 486 T C -2.586 172.127 174.700 0.022 0.000 1.085 486 T CA -1.318 60.775 62.100 -0.011 0.000 1.052 486 T CB 2.069 71.038 68.868 0.169 0.000 1.107 486 T HN -0.268 nan 8.240 nan 0.000 0.458 487 P HA -0.014 nan 4.420 nan 0.000 0.221 487 P C 0.797 178.147 177.300 0.084 0.000 1.145 487 P CA 0.788 63.915 63.100 0.045 0.000 0.795 487 P CB 0.191 31.953 31.700 0.102 0.000 0.775 488 D N -1.333 119.109 120.400 0.070 0.000 2.310 488 D HA -0.090 4.471 4.640 -0.131 0.000 0.212 488 D C 1.278 177.583 176.300 0.007 0.000 0.965 488 D CA 0.943 54.972 54.000 0.048 0.000 0.879 488 D CB -0.494 40.333 40.800 0.045 0.000 0.921 488 D HN 0.184 nan 8.370 nan 0.000 0.510 489 N N -0.267 118.428 118.700 -0.007 0.000 2.388 489 N HA 0.072 4.733 4.740 -0.131 0.000 0.176 489 N C 0.149 175.500 175.510 -0.264 0.000 1.062 489 N CA -0.196 52.833 53.050 -0.034 0.000 0.895 489 N CB 0.368 38.933 38.487 0.130 0.000 1.018 489 N HN 0.077 nan 8.380 nan 0.000 0.456 490 I N 2.329 122.570 120.570 -0.549 0.000 2.906 490 I HA -0.157 3.935 4.170 -0.131 0.000 0.301 490 I C 0.520 176.347 176.117 -0.484 0.000 1.221 490 I CA 0.433 61.080 61.300 -1.089 0.000 1.435 490 I CB 0.080 37.637 38.000 -0.738 0.000 1.345 490 I HN 0.044 nan 8.210 nan 0.000 0.558 491 D N 5.829 125.985 120.400 -0.407 0.000 2.443 491 D HA -0.052 4.510 4.640 -0.131 0.000 0.239 491 D C 1.368 177.683 176.300 0.025 0.000 1.136 491 D CA -0.041 53.937 54.000 -0.037 0.000 0.879 491 D CB 1.099 41.977 40.800 0.129 0.000 1.195 491 D HN 0.453 nan 8.370 nan 0.000 0.443 492 I N 2.891 123.516 120.570 0.092 0.000 2.264 492 I HA -0.214 3.877 4.170 -0.131 0.000 0.248 492 I C 1.816 178.014 176.117 0.135 0.000 1.111 492 I CA 1.294 62.677 61.300 0.138 0.000 1.382 492 I CB -0.142 37.885 38.000 0.045 0.000 1.060 492 I HN 0.600 nan 8.210 nan 0.000 0.418 493 W N 0.627 121.924 121.300 -0.006 0.000 2.332 493 W HA -0.233 4.347 4.660 -0.133 0.000 0.321 493 W C 2.429 178.984 176.519 0.060 0.000 1.219 493 W CA 1.915 59.292 57.345 0.054 0.000 1.277 493 W CB -0.500 29.014 29.460 0.091 0.000 1.161 493 W HN 0.127 nan 8.180 nan 0.000 0.476 494 I N 0.988 121.566 120.570 0.013 0.000 2.315 494 I HA -0.100 3.992 4.170 -0.131 0.000 0.248 494 I C 2.245 178.215 176.117 -0.245 0.000 1.117 494 I CA 1.976 63.137 61.300 -0.231 0.000 1.404 494 I CB -1.553 36.496 38.000 0.081 0.000 1.071 494 I HN 0.201 nan 8.210 nan 0.000 0.419 495 G N 0.199 108.873 108.800 -0.210 0.000 2.421 495 G HA2 -0.220 3.661 3.960 -0.131 0.000 0.216 495 G HA3 -0.220 3.661 3.960 -0.131 0.000 0.216 495 G C 1.642 176.448 174.900 -0.158 0.000 1.171 495 G CA 0.750 45.608 45.100 -0.403 0.000 0.775 495 G HN 0.489 nan 8.290 nan 0.000 0.543 496 G N 0.609 109.430 108.800 0.036 0.000 2.402 496 G HA2 -0.176 3.706 3.960 -0.131 0.000 0.216 496 G HA3 -0.176 3.706 3.960 -0.131 0.000 0.216 496 G C 1.671 176.544 174.900 -0.044 0.000 1.162 496 G CA 0.974 46.122 45.100 0.079 0.000 0.777 496 G HN 0.526 nan 8.290 nan 0.000 0.539 497 N N 0.648 119.244 118.700 -0.174 0.000 2.396 497 N HA 0.105 4.766 4.740 -0.131 0.000 0.180 497 N C 2.255 177.674 175.510 -0.151 0.000 1.028 497 N CA 0.691 53.621 53.050 -0.199 0.000 0.893 497 N CB -0.046 38.204 38.487 -0.395 0.000 0.967 497 N HN 0.327 nan 8.380 nan 0.000 0.440 498 A N 0.791 123.516 122.820 -0.159 0.000 2.119 498 A HA -0.045 4.196 4.320 -0.131 0.000 0.217 498 A C 0.649 178.191 177.584 -0.069 0.000 1.153 498 A CA 0.638 52.601 52.037 -0.124 0.000 0.692 498 A CB -0.063 18.839 19.000 -0.164 0.000 0.799 498 A HN 0.279 nan 8.150 nan 0.000 0.458 499 E N 0.763 120.942 120.200 -0.035 0.000 2.383 499 E HA 0.266 4.537 4.350 -0.131 0.000 0.264 499 E C -2.385 174.210 176.600 -0.009 0.000 1.050 499 E CA -1.991 54.412 56.400 0.006 0.000 0.896 499 E CB 0.143 29.877 29.700 0.057 0.000 0.982 499 E HN 0.210 nan 8.360 nan 0.000 0.424 500 P HA -0.037 nan 4.420 nan 0.000 0.271 500 P C -0.522 176.771 177.300 -0.011 0.000 1.233 500 P CA 0.270 63.366 63.100 -0.007 0.000 0.789 500 P CB 0.496 32.196 31.700 -0.000 0.000 0.951 501 M N 0.702 120.292 119.600 -0.018 0.000 2.242 501 M HA 0.180 4.581 4.480 -0.131 0.000 0.344 501 M C 0.274 176.563 176.300 -0.019 0.000 1.140 501 M CA -0.653 54.631 55.300 -0.027 0.000 1.160 501 M CB 0.581 33.163 32.600 -0.030 0.000 1.491 501 M HN 0.119 nan 8.290 nan 0.000 0.459 502 V N -0.294 119.606 119.914 -0.023 0.000 2.881 502 V HA 0.239 4.281 4.120 -0.131 0.000 0.303 502 V C 0.193 176.275 176.094 -0.019 0.000 1.070 502 V CA -0.933 61.361 62.300 -0.010 0.000 1.074 502 V CB 0.745 32.569 31.823 0.002 0.000 1.012 502 V HN 0.917 nan 8.190 nan 0.000 0.482 503 E N 3.045 123.237 120.200 -0.012 0.000 2.694 503 E HA -0.005 4.267 4.350 -0.131 0.000 0.250 503 E C 0.545 177.127 176.600 -0.030 0.000 0.963 503 E CA 0.517 56.906 56.400 -0.019 0.000 0.949 503 E CB 0.000 29.693 29.700 -0.013 0.000 0.911 503 E HN 0.730 nan 8.360 nan 0.000 0.500 504 R N 1.038 121.513 120.500 -0.041 0.000 3.953 504 R HA -0.202 4.059 4.340 -0.131 0.000 0.340 504 R C 0.205 176.459 176.300 -0.077 0.000 1.195 504 R CA 0.700 56.765 56.100 -0.059 0.000 0.929 504 R CB -2.154 28.113 30.300 -0.054 0.000 1.402 504 R HN 0.616 nan 8.270 nan 0.000 0.540 505 G N -0.820 107.938 108.800 -0.070 0.000 3.013 505 G HA2 0.623 4.504 3.960 -0.131 0.000 0.278 505 G HA3 0.623 4.504 3.960 -0.131 0.000 0.278 505 G C 0.240 175.094 174.900 -0.076 0.000 1.353 505 G CA -0.666 44.383 45.100 -0.084 0.000 1.043 505 G HN 0.022 nan 8.290 nan 0.000 0.523 506 R N -0.620 119.833 120.500 -0.078 0.000 2.590 506 R HA 0.269 4.530 4.340 -0.131 0.000 0.410 506 R C -0.091 176.127 176.300 -0.136 0.000 1.010 506 R CA -0.012 56.068 56.100 -0.033 0.000 1.155 506 R CB 0.471 30.858 30.300 0.145 0.000 1.455 506 R HN 0.526 nan 8.270 nan 0.000 0.567 507 V N -4.099 115.695 119.914 -0.200 0.000 3.160 507 V HA 0.913 4.955 4.120 -0.131 0.000 0.310 507 V C 0.363 176.380 176.094 -0.129 0.000 1.181 507 V CA -1.086 61.066 62.300 -0.246 0.000 1.047 507 V CB 1.656 33.214 31.823 -0.442 0.000 1.068 507 V HN 0.043 nan 8.190 nan 0.000 0.441 508 G N -0.309 108.434 108.800 -0.095 0.000 2.543 508 G HA2 0.577 4.458 3.960 -0.131 0.000 0.290 508 G HA3 0.577 4.458 3.960 -0.131 0.000 0.290 508 G C -1.871 173.021 174.900 -0.014 0.000 1.310 508 G CA -1.124 43.955 45.100 -0.035 0.000 1.025 508 G HN 0.633 nan 8.290 nan 0.000 0.502 509 P HA -0.107 nan 4.420 nan 0.000 0.216 509 P C 1.944 179.273 177.300 0.049 0.000 1.150 509 P CA 0.511 63.650 63.100 0.065 0.000 0.843 509 P CB 0.169 31.916 31.700 0.079 0.000 0.787 510 L N -1.902 119.342 121.223 0.034 0.000 2.162 510 L HA 0.011 4.272 4.340 -0.131 0.000 0.205 510 L C 1.984 178.835 176.870 -0.031 0.000 1.086 510 L CA 1.607 56.460 54.840 0.022 0.000 0.778 510 L CB -1.303 40.786 42.059 0.050 0.000 0.928 510 L HN -0.169 nan 8.230 nan 0.000 0.446 511 L N 0.014 121.208 121.223 -0.048 0.000 2.072 511 L HA 0.034 4.296 4.340 -0.131 0.000 0.205 511 L C 2.611 179.399 176.870 -0.136 0.000 1.079 511 L CA 1.818 56.605 54.840 -0.089 0.000 0.752 511 L CB -1.369 40.617 42.059 -0.121 0.000 0.906 511 L HN 0.320 nan 8.230 nan 0.000 0.436 512 A N -1.878 120.855 122.820 -0.145 0.000 2.070 512 A HA -0.254 3.987 4.320 -0.131 0.000 0.220 512 A C 2.543 179.871 177.584 -0.427 0.000 1.159 512 A CA 1.574 53.511 52.037 -0.166 0.000 0.656 512 A CB -1.205 17.771 19.000 -0.041 0.000 0.800 512 A HN 0.596 nan 8.150 nan 0.000 0.453 513 c N -0.716 117.572 118.600 -0.520 0.000 2.518 513 c HA 0.112 4.603 4.570 -0.131 0.000 0.279 513 c C 2.546 176.256 174.090 -0.634 0.000 1.279 513 c CA 0.961 56.624 56.329 -1.110 0.000 1.703 513 c CB -1.406 40.728 42.510 -0.626 0.000 2.072 513 c HN 0.568 nan 8.230 nan 0.000 0.487 514 L N 0.814 121.919 121.223 -0.197 0.000 2.017 514 L HA -0.126 4.135 4.340 -0.131 0.000 0.208 514 L C 2.711 179.692 176.870 0.185 0.000 1.073 514 L CA 1.530 56.421 54.840 0.085 0.000 0.745 514 L CB -0.782 41.282 42.059 0.009 0.000 0.894 514 L HN 0.408 nan 8.230 nan 0.000 0.432 515 L N -0.384 120.901 121.223 0.103 0.000 1.988 515 L HA -0.112 4.149 4.340 -0.131 0.000 0.207 515 L C 2.791 179.803 176.870 0.237 0.000 1.071 515 L CA 1.466 56.465 54.840 0.266 0.000 0.744 515 L CB -1.428 40.752 42.059 0.202 0.000 0.893 515 L HN 0.308 nan 8.230 nan 0.000 0.433 516 G N 0.019 108.839 108.800 0.032 0.000 2.599 516 G HA2 -0.324 3.558 3.960 -0.131 0.000 0.219 516 G HA3 -0.324 3.558 3.960 -0.131 0.000 0.219 516 G C 1.711 176.722 174.900 0.184 0.000 1.193 516 G CA 1.091 46.240 45.100 0.081 0.000 0.778 516 G HN 0.278 nan 8.290 nan 0.000 0.589 517 R N -0.423 120.099 120.500 0.038 0.000 2.082 517 R HA -0.118 4.143 4.340 -0.131 0.000 0.234 517 R C 2.722 179.133 176.300 0.184 0.000 1.136 517 R CA 1.707 57.874 56.100 0.112 0.000 0.935 517 R CB -0.528 29.708 30.300 -0.107 0.000 0.842 517 R HN 0.408 nan 8.270 nan 0.000 0.430 518 Q N 0.341 120.301 119.800 0.266 0.000 2.045 518 Q HA -0.189 4.072 4.340 -0.131 0.000 0.206 518 Q C 1.771 177.709 176.000 -0.104 0.000 0.991 518 Q CA 1.964 57.797 55.803 0.050 0.000 0.851 518 Q CB -0.373 28.049 28.738 -0.528 0.000 0.911 518 Q HN 0.242 nan 8.270 nan 0.000 0.418 519 F N 0.564 120.523 119.950 0.015 0.000 2.216 519 F HA -0.138 4.311 4.527 -0.131 0.000 0.300 519 F C 2.488 178.466 175.800 0.298 0.000 1.085 519 F CA 1.513 59.591 58.000 0.131 0.000 1.326 519 F CB -0.530 38.458 39.000 -0.019 0.000 1.027 519 F HN 0.287 nan 8.300 nan 0.000 0.497 520 Q N 0.736 120.773 119.800 0.395 0.000 2.124 520 Q HA -0.227 4.035 4.340 -0.131 0.000 0.202 520 Q C 1.934 178.051 176.000 0.195 0.000 0.977 520 Q CA 1.765 57.746 55.803 0.297 0.000 0.850 520 Q CB -0.246 28.646 28.738 0.257 0.000 0.901 520 Q HN 0.514 nan 8.270 nan 0.000 0.429 521 Q N 0.287 120.195 119.800 0.179 0.000 2.049 521 Q HA -0.089 4.173 4.340 -0.131 0.000 0.198 521 Q C 2.353 178.450 176.000 0.163 0.000 0.971 521 Q CA 1.594 57.488 55.803 0.152 0.000 0.833 521 Q CB -0.279 28.561 28.738 0.170 0.000 0.896 521 Q HN 0.616 nan 8.270 nan 0.000 0.434 522 I N -1.102 119.566 120.570 0.163 0.000 2.454 522 I HA -0.233 3.858 4.170 -0.131 0.000 0.254 522 I C 2.539 178.803 176.117 0.245 0.000 1.156 522 I CA 1.219 62.651 61.300 0.219 0.000 1.433 522 I CB -0.430 37.686 38.000 0.193 0.000 1.082 522 I HN 0.071 nan 8.210 nan 0.000 0.432 523 R N 1.749 122.280 120.500 0.051 0.000 2.052 523 R HA -0.136 4.125 4.340 -0.131 0.000 0.226 523 R C 1.730 177.889 176.300 -0.235 0.000 1.145 523 R CA 2.062 57.856 56.100 -0.510 0.000 0.952 523 R CB -0.530 29.087 30.300 -1.140 0.000 0.847 523 R HN 0.329 nan 8.270 nan 0.000 0.431 524 D N -0.255 120.125 120.400 -0.034 0.000 2.218 524 D HA -0.090 4.472 4.640 -0.131 0.000 0.204 524 D C 1.495 177.922 176.300 0.212 0.000 0.976 524 D CA 1.496 55.550 54.000 0.090 0.000 0.853 524 D CB -0.234 40.588 40.800 0.036 0.000 0.939 524 D HN 0.564 nan 8.370 nan 0.000 0.481 525 G N -0.258 108.698 108.800 0.259 0.000 2.986 525 G HA2 -0.066 3.815 3.960 -0.131 0.000 0.213 525 G HA3 -0.066 3.815 3.960 -0.131 0.000 0.213 525 G C 0.131 175.370 174.900 0.565 0.000 1.156 525 G CA -0.241 45.090 45.100 0.386 0.000 0.763 525 G HN 0.078 nan 8.290 nan 0.000 0.547 526 D N -0.018 120.655 120.400 0.455 0.000 2.347 526 D HA 0.214 4.775 4.640 -0.131 0.000 0.235 526 D C 1.561 177.858 176.300 -0.005 0.000 1.149 526 D CA -0.592 53.599 54.000 0.317 0.000 0.850 526 D CB 0.975 42.059 40.800 0.474 0.000 1.061 526 D HN 0.066 nan 8.370 nan 0.000 0.487 527 R N 2.841 123.045 120.500 -0.493 0.000 2.120 527 R HA -0.079 4.182 4.340 -0.131 0.000 0.234 527 R C 0.656 176.552 176.300 -0.673 0.000 1.123 527 R CA 1.138 56.574 56.100 -1.106 0.000 0.975 527 R CB -0.077 29.520 30.300 -1.172 0.000 0.866 527 R HN 0.439 nan 8.270 nan 0.000 0.446 528 F N 0.023 119.841 119.950 -0.220 0.000 2.777 528 F HA 0.145 4.591 4.527 -0.136 0.000 0.291 528 F C 0.305 176.146 175.800 0.069 0.000 1.187 528 F CA -0.652 57.283 58.000 -0.108 0.000 1.406 528 F CB -0.057 38.858 39.000 -0.142 0.000 0.982 528 F HN 0.119 nan 8.300 nan 0.000 0.509 529 W N 2.666 123.990 121.300 0.039 0.000 2.210 529 W HA -0.063 4.535 4.660 -0.103 0.000 0.330 529 W C 1.209 177.775 176.519 0.078 0.000 1.334 529 W CA -0.847 56.531 57.345 0.055 0.000 1.227 529 W CB 0.505 29.906 29.460 -0.098 0.000 1.178 529 W HN 0.504 nan 8.180 nan 0.000 0.560 530 W N 4.338 125.315 121.300 -0.540 0.000 2.350 530 W HA -0.177 4.439 4.660 -0.072 0.000 0.289 530 W C 0.841 177.366 176.519 0.010 0.000 1.215 530 W CA 1.397 58.693 57.345 -0.081 0.000 1.236 530 W CB -0.744 28.573 29.460 -0.239 0.000 1.130 530 W HN 0.467 nan 8.180 nan 0.000 0.541 531 E N 0.776 120.261 120.200 -1.193 0.000 2.427 531 E HA -0.130 4.141 4.350 -0.131 0.000 0.196 531 E C 0.271 176.847 176.600 -0.039 0.000 1.028 531 E CA -0.024 55.886 56.400 -0.818 0.000 0.864 531 E CB -0.315 28.784 29.700 -1.002 0.000 0.813 531 E HN 0.046 nan 8.360 nan 0.000 0.514 532 N N 2.266 121.058 118.700 0.154 0.000 2.427 532 N HA 0.009 4.670 4.740 -0.131 0.000 0.269 532 N C -2.666 172.903 175.510 0.098 0.000 1.235 532 N CA -1.479 51.728 53.050 0.261 0.000 0.934 532 N CB 0.584 39.202 38.487 0.219 0.000 1.121 532 N HN -0.233 nan 8.380 nan 0.000 0.480 533 P HA 0.074 nan 4.420 nan 0.000 0.263 533 P C 0.758 178.055 177.300 -0.006 0.000 1.175 533 P CA 0.734 63.857 63.100 0.038 0.000 0.761 533 P CB 0.518 32.237 31.700 0.031 0.000 0.794 534 G N 1.066 109.856 108.800 -0.016 0.000 2.258 534 G HA2 -0.291 3.590 3.960 -0.131 0.000 0.233 534 G HA3 -0.291 3.590 3.960 -0.131 0.000 0.233 534 G C 0.979 175.813 174.900 -0.110 0.000 1.006 534 G CA 0.199 45.263 45.100 -0.061 0.000 0.620 534 G HN 0.400 nan 8.290 nan 0.000 0.511 535 V N -0.004 119.838 119.914 -0.119 0.000 2.283 535 V HA 0.324 4.365 4.120 -0.131 0.000 0.243 535 V C 1.379 177.221 176.094 -0.419 0.000 1.039 535 V CA 1.995 64.149 62.300 -0.243 0.000 1.016 535 V CB -0.377 31.338 31.823 -0.180 0.000 0.650 535 V HN 0.308 nan 8.190 nan 0.000 0.449 536 F N -0.740 119.231 119.950 0.035 0.000 2.639 536 F HA 0.521 5.011 4.527 -0.061 0.000 0.339 536 F C 0.644 176.416 175.800 -0.047 0.000 1.071 536 F CA -0.709 57.290 58.000 -0.001 0.000 0.994 536 F CB 1.433 40.473 39.000 0.067 0.000 1.341 536 F HN -0.097 nan 8.300 nan 0.000 0.498 537 T N -2.778 111.837 114.554 0.102 0.000 2.918 537 T HA 0.273 4.545 4.350 -0.131 0.000 0.283 537 T C 0.698 175.420 174.700 0.036 0.000 1.001 537 T CA -0.586 61.525 62.100 0.019 0.000 1.041 537 T CB 1.364 70.201 68.868 -0.052 0.000 1.028 537 T HN 0.693 nan 8.240 nan 0.000 0.511 538 E N 0.471 120.690 120.200 0.032 0.000 2.097 538 E HA -0.187 4.084 4.350 -0.131 0.000 0.196 538 E C 2.076 178.699 176.600 0.037 0.000 1.000 538 E CA 1.316 57.743 56.400 0.046 0.000 0.804 538 E CB -0.049 29.673 29.700 0.036 0.000 0.740 538 E HN 0.626 nan 8.360 nan 0.000 0.454 539 K N 0.438 120.840 120.400 0.003 0.000 2.097 539 K HA -0.142 4.099 4.320 -0.131 0.000 0.205 539 K C 2.266 178.847 176.600 -0.031 0.000 1.050 539 K CA 1.030 57.316 56.287 -0.002 0.000 0.938 539 K CB 0.020 32.512 32.500 -0.013 0.000 0.718 539 K HN 0.150 nan 8.250 nan 0.000 0.442 540 Q N 0.075 119.782 119.800 -0.155 0.000 2.084 540 Q HA -0.142 4.119 4.340 -0.131 0.000 0.202 540 Q C 2.142 178.115 176.000 -0.046 0.000 0.978 540 Q CA 1.277 56.858 55.803 -0.370 0.000 0.844 540 Q CB -0.041 28.299 28.738 -0.662 0.000 0.898 540 Q HN 0.231 nan 8.270 nan 0.000 0.426 541 R N 0.614 121.146 120.500 0.054 0.000 2.081 541 R HA -0.137 4.125 4.340 -0.131 0.000 0.235 541 R C 1.860 178.265 176.300 0.175 0.000 1.131 541 R CA 1.243 57.456 56.100 0.188 0.000 0.960 541 R CB -0.232 30.223 30.300 0.259 0.000 0.856 541 R HN 0.308 nan 8.270 nan 0.000 0.436 542 D N -0.142 120.333 120.400 0.126 0.000 2.221 542 D HA -0.127 4.435 4.640 -0.131 0.000 0.204 542 D C 1.727 178.088 176.300 0.101 0.000 0.982 542 D CA 1.173 55.238 54.000 0.109 0.000 0.857 542 D CB 0.138 40.987 40.800 0.082 0.000 0.934 542 D HN 0.092 nan 8.370 nan 0.000 0.475 543 S N -0.812 114.966 115.700 0.129 0.000 2.439 543 S HA 0.073 4.465 4.470 -0.131 0.000 0.224 543 S C 2.082 176.735 174.600 0.088 0.000 1.029 543 S CA -0.051 58.240 58.200 0.152 0.000 0.946 543 S CB 0.140 63.533 63.200 0.322 0.000 0.797 543 S HN 0.176 nan 8.310 nan 0.000 0.504 544 L N 1.082 122.340 121.223 0.058 0.000 2.217 544 L HA 0.039 4.300 4.340 -0.131 0.000 0.211 544 L C 2.465 179.223 176.870 -0.188 0.000 1.107 544 L CA 0.781 55.557 54.840 -0.108 0.000 0.783 544 L CB -0.367 41.532 42.059 -0.267 0.000 0.919 544 L HN 0.344 nan 8.230 nan 0.000 0.442 545 Q N -0.039 119.703 119.800 -0.096 0.000 2.364 545 Q HA -0.177 4.084 4.340 -0.131 0.000 0.209 545 Q C 1.676 177.653 176.000 -0.038 0.000 0.977 545 Q CA 0.985 56.749 55.803 -0.065 0.000 0.885 545 Q CB 0.068 28.848 28.738 0.070 0.000 0.941 545 Q HN 0.399 nan 8.270 nan 0.000 0.464 546 K N 0.511 120.896 120.400 -0.026 0.000 2.404 546 K HA 0.050 4.291 4.320 -0.131 0.000 0.194 546 K C 0.358 176.945 176.600 -0.020 0.000 1.023 546 K CA -0.064 56.216 56.287 -0.012 0.000 1.094 546 K CB 0.487 32.987 32.500 0.001 0.000 0.841 546 K HN 0.088 nan 8.250 nan 0.000 0.523 547 V N 0.254 120.148 119.914 -0.034 0.000 2.963 547 V HA 0.189 4.230 4.120 -0.131 0.000 0.306 547 V C -0.083 176.023 176.094 0.021 0.000 1.077 547 V CA -0.558 61.754 62.300 0.020 0.000 1.124 547 V CB 1.198 33.082 31.823 0.102 0.000 0.987 547 V HN 0.203 nan 8.190 nan 0.000 0.487 548 S N 2.307 118.055 115.700 0.079 0.000 2.543 548 S HA 0.467 4.858 4.470 -0.131 0.000 0.273 548 S C -0.259 174.409 174.600 0.113 0.000 1.152 548 S CA -0.462 57.771 58.200 0.056 0.000 0.910 548 S CB 1.125 64.327 63.200 0.004 0.000 1.105 548 S HN 0.860 nan 8.310 nan 0.000 0.465 549 F N 2.897 122.814 119.950 -0.054 0.000 2.192 549 F HA -0.135 4.316 4.527 -0.127 0.000 0.301 549 F C 2.351 178.104 175.800 -0.078 0.000 1.079 549 F CA 2.302 60.269 58.000 -0.054 0.000 1.303 549 F CB -0.355 38.461 39.000 -0.306 0.000 1.024 549 F HN 0.701 nan 8.300 nan 0.000 0.494 550 S N 0.097 115.814 115.700 0.029 0.000 2.353 550 S HA -0.296 4.095 4.470 -0.131 0.000 0.222 550 S C 1.948 176.487 174.600 -0.100 0.000 1.035 550 S CA 1.548 59.727 58.200 -0.036 0.000 1.025 550 S CB -0.486 62.676 63.200 -0.062 0.000 0.902 550 S HN 0.306 nan 8.310 nan 0.000 0.440 551 R N 1.366 121.808 120.500 -0.097 0.000 2.096 551 R HA -0.060 4.201 4.340 -0.131 0.000 0.240 551 R C 2.182 178.361 176.300 -0.201 0.000 1.139 551 R CA 1.391 57.418 56.100 -0.121 0.000 0.952 551 R CB -1.158 29.085 30.300 -0.095 0.000 0.854 551 R HN 0.393 nan 8.270 nan 0.000 0.436 552 L N 0.068 121.118 121.223 -0.288 0.000 2.051 552 L HA -0.238 4.023 4.340 -0.131 0.000 0.214 552 L C 1.868 178.506 176.870 -0.388 0.000 1.076 552 L CA 1.710 56.288 54.840 -0.436 0.000 0.758 552 L CB -0.404 41.258 42.059 -0.661 0.000 0.890 552 L HN 0.263 nan 8.230 nan 0.000 0.433 553 I N -0.964 119.390 120.570 -0.359 0.000 2.113 553 I HA -0.339 3.752 4.170 -0.131 0.000 0.238 553 I C 2.697 178.715 176.117 -0.164 0.000 1.070 553 I CA 1.512 62.675 61.300 -0.227 0.000 1.332 553 I CB -1.883 36.049 38.000 -0.112 0.000 1.044 553 I HN 0.402 nan 8.210 nan 0.000 0.402 554 c N 1.153 119.675 118.600 -0.129 0.000 2.401 554 c HA -0.203 4.288 4.570 -0.131 0.000 0.276 554 c C 2.311 176.326 174.090 -0.125 0.000 1.233 554 c CA 0.983 57.254 56.329 -0.097 0.000 1.753 554 c CB -1.093 41.372 42.510 -0.074 0.000 2.029 554 c HN 0.521 nan 8.230 nan 0.000 0.478 555 D N -0.104 120.200 120.400 -0.160 0.000 2.347 555 D HA -0.019 4.542 4.640 -0.131 0.000 0.213 555 D C 1.423 177.609 176.300 -0.190 0.000 0.985 555 D CA 0.789 54.690 54.000 -0.166 0.000 0.879 555 D CB -0.446 40.245 40.800 -0.183 0.000 0.919 555 D HN 0.605 nan 8.370 nan 0.000 0.526 556 N N -0.177 118.394 118.700 -0.215 0.000 2.159 556 N HA 0.017 4.679 4.740 -0.131 0.000 0.217 556 N C 0.477 175.833 175.510 -0.257 0.000 1.223 556 N CA 0.256 53.169 53.050 -0.228 0.000 0.896 556 N CB 1.758 40.106 38.487 -0.232 0.000 1.064 556 N HN 0.209 nan 8.380 nan 0.000 0.518 557 T N -2.917 111.477 114.554 -0.268 0.000 2.645 557 T HA 0.383 4.654 4.350 -0.131 0.000 0.273 557 T C 0.086 174.545 174.700 -0.401 0.000 0.960 557 T CA -0.412 61.501 62.100 -0.312 0.000 1.051 557 T CB 1.350 70.116 68.868 -0.169 0.000 1.366 557 T HN 0.001 nan 8.240 nan 0.000 0.536 558 H N -0.607 118.425 119.070 -0.064 0.000 2.528 558 H HA 0.423 4.902 4.556 -0.128 0.000 0.282 558 H C 0.074 175.361 175.328 -0.069 0.000 1.097 558 H CA -0.647 55.358 56.048 -0.071 0.000 1.121 558 H CB 0.123 29.827 29.762 -0.097 0.000 1.590 558 H HN 0.298 nan 8.280 nan 0.000 0.553 559 I N 1.545 122.120 120.570 0.008 0.000 2.634 559 I HA -0.009 4.083 4.170 -0.131 0.000 0.284 559 I C 1.503 177.645 176.117 0.042 0.000 1.124 559 I CA 0.448 61.754 61.300 0.011 0.000 1.417 559 I CB 1.101 39.113 38.000 0.019 0.000 1.396 559 I HN 0.290 nan 8.210 nan 0.000 0.571 560 T N 0.935 115.533 114.554 0.074 0.000 2.958 560 T HA 0.208 4.479 4.350 -0.131 0.000 0.256 560 T C 0.563 175.346 174.700 0.138 0.000 0.983 560 T CA -0.228 61.922 62.100 0.084 0.000 0.924 560 T CB 0.485 69.394 68.868 0.067 0.000 1.136 560 T HN 0.370 nan 8.240 nan 0.000 0.506 561 K N 2.725 123.261 120.400 0.228 0.000 2.307 561 K HA 0.692 4.933 4.320 -0.131 0.000 0.263 561 K C -0.587 176.309 176.600 0.493 0.000 0.973 561 K CA -0.561 55.935 56.287 0.348 0.000 0.846 561 K CB 2.320 35.092 32.500 0.453 0.000 1.100 561 K HN 0.363 nan 8.250 nan 0.000 0.438 562 V N -0.303 119.828 119.914 0.361 0.000 3.114 562 V HA 0.697 4.738 4.120 -0.131 0.000 0.308 562 V C -2.790 173.227 176.094 -0.129 0.000 1.168 562 V CA -2.481 59.952 62.300 0.221 0.000 1.015 562 V CB 2.404 34.285 31.823 0.097 0.000 1.050 562 V HN 0.473 nan 8.190 nan 0.000 0.433 563 P HA 0.387 nan 4.420 nan 0.000 0.278 563 P C 0.168 177.278 177.300 -0.316 0.000 1.258 563 P CA -0.382 62.418 63.100 -0.501 0.000 0.811 563 P CB 1.782 33.094 31.700 -0.646 0.000 1.063 564 L N 0.683 121.682 121.223 -0.374 0.000 2.095 564 L HA 0.001 4.263 4.340 -0.131 0.000 0.204 564 L C 1.302 177.863 176.870 -0.516 0.000 1.080 564 L CA 1.695 56.252 54.840 -0.471 0.000 0.759 564 L CB -1.423 40.250 42.059 -0.643 0.000 0.914 564 L HN 0.429 nan 8.230 nan 0.000 0.439 565 H N -0.838 118.169 119.070 -0.106 0.000 2.690 565 H HA 0.427 4.904 4.556 -0.132 0.000 0.280 565 H C 0.773 176.029 175.328 -0.120 0.000 1.138 565 H CA 0.161 56.167 56.048 -0.070 0.000 1.241 565 H CB 0.771 30.512 29.762 -0.035 0.000 1.394 565 H HN 0.069 nan 8.280 nan 0.000 0.489 566 A N 2.446 125.196 122.820 -0.117 0.000 2.235 566 A HA 0.016 4.257 4.320 -0.131 0.000 0.208 566 A C 1.030 178.437 177.584 -0.295 0.000 1.172 566 A CA 0.369 52.258 52.037 -0.247 0.000 0.786 566 A CB -0.378 18.441 19.000 -0.301 0.000 0.804 566 A HN 0.390 nan 8.150 nan 0.000 0.479 567 F N 0.248 120.204 119.950 0.009 0.000 2.582 567 F HA 0.097 4.541 4.527 -0.138 0.000 0.290 567 F C 1.627 177.416 175.800 -0.017 0.000 1.115 567 F CA 0.353 58.375 58.000 0.037 0.000 1.445 567 F CB -0.136 38.911 39.000 0.078 0.000 1.126 567 F HN 0.399 nan 8.300 nan 0.000 0.574 568 Q N 1.121 120.995 119.800 0.124 0.000 2.396 568 Q HA 0.555 4.816 4.340 -0.131 0.000 0.221 568 Q C -0.172 175.843 176.000 0.024 0.000 1.025 568 Q CA -0.656 55.163 55.803 0.027 0.000 0.946 568 Q CB 0.970 29.710 28.738 0.005 0.000 1.224 568 Q HN 0.111 nan 8.270 nan 0.000 0.539 569 A N 2.101 124.931 122.820 0.015 0.000 2.454 569 A HA 0.277 4.518 4.320 -0.131 0.000 0.260 569 A C -0.892 176.711 177.584 0.032 0.000 1.106 569 A CA -0.445 51.616 52.037 0.039 0.000 0.780 569 A CB -0.479 18.547 19.000 0.044 0.000 1.044 569 A HN 0.801 nan 8.150 nan 0.000 0.498 570 N N 2.215 120.937 118.700 0.037 0.000 2.284 570 N HA 0.351 5.012 4.740 -0.131 0.000 0.300 570 N C -1.285 174.340 175.510 0.193 0.000 1.047 570 N CA -0.789 52.267 53.050 0.011 0.000 0.821 570 N CB 1.529 39.864 38.487 -0.254 0.000 1.337 570 N HN 0.635 nan 8.380 nan 0.000 0.482 571 N N 1.394 120.230 118.700 0.226 0.000 2.421 571 N HA 0.129 4.790 4.740 -0.131 0.000 0.285 571 N C -1.306 174.450 175.510 0.409 0.000 1.027 571 N CA -0.303 52.920 53.050 0.289 0.000 0.918 571 N CB 1.325 39.927 38.487 0.191 0.000 1.152 571 N HN 0.501 nan 8.380 nan 0.000 0.485 572 Y N 3.635 124.006 120.300 0.118 0.000 2.335 572 Y HA 0.268 4.738 4.550 -0.133 0.000 0.331 572 Y C -1.243 174.640 175.900 -0.028 0.000 1.094 572 Y CA -1.366 56.631 58.100 -0.172 0.000 1.253 572 Y CB 0.916 38.948 38.460 -0.713 0.000 1.203 572 Y HN 0.484 nan 8.280 nan 0.000 0.508 573 P HA 0.071 nan 4.420 nan 0.000 0.268 573 P C 0.687 177.911 177.300 -0.127 0.000 1.329 573 P CA 0.457 63.069 63.100 -0.814 0.000 0.899 573 P CB 0.202 31.274 31.700 -1.047 0.000 1.378 574 H N 1.754 120.782 119.070 -0.069 0.000 2.319 574 H HA -0.110 4.369 4.556 -0.129 0.000 0.299 574 H C 0.946 176.292 175.328 0.030 0.000 1.092 574 H CA 2.112 58.152 56.048 -0.013 0.000 1.302 574 H CB -0.207 29.554 29.762 -0.002 0.000 1.373 574 H HN -0.050 nan 8.280 nan 0.000 0.497 575 D N -0.718 119.662 120.400 -0.034 0.000 2.339 575 D HA 0.011 4.573 4.640 -0.131 0.000 0.217 575 D C -0.387 175.773 176.300 -0.234 0.000 1.050 575 D CA 0.098 53.976 54.000 -0.203 0.000 0.856 575 D CB -0.033 40.666 40.800 -0.169 0.000 0.922 575 D HN 0.197 nan 8.370 nan 0.000 0.518 576 F N 1.048 120.939 119.950 -0.100 0.000 2.385 576 F HA 0.288 4.737 4.527 -0.130 0.000 0.336 576 F C 0.756 176.530 175.800 -0.043 0.000 1.100 576 F CA -1.079 56.899 58.000 -0.038 0.000 1.116 576 F CB 1.364 40.410 39.000 0.076 0.000 1.166 576 F HN -0.304 nan 8.300 nan 0.000 0.511 577 V N -0.926 119.056 119.914 0.113 0.000 3.074 577 V HA 0.512 4.553 4.120 -0.131 0.000 0.314 577 V C -0.691 175.459 176.094 0.094 0.000 1.117 577 V CA -1.053 61.282 62.300 0.058 0.000 1.014 577 V CB 1.910 33.719 31.823 -0.023 0.000 1.057 577 V HN 0.708 nan 8.190 nan 0.000 0.438 578 D N 0.482 120.920 120.400 0.064 0.000 2.350 578 D HA 0.128 4.689 4.640 -0.131 0.000 0.249 578 D C 1.028 177.349 176.300 0.036 0.000 1.119 578 D CA 0.018 54.057 54.000 0.064 0.000 0.886 578 D CB 1.844 42.671 40.800 0.046 0.000 1.195 578 D HN 0.787 nan 8.370 nan 0.000 0.437 579 c N 2.081 120.704 118.600 0.038 0.000 2.397 579 c HA -0.144 4.347 4.570 -0.131 0.000 0.286 579 c C 2.634 176.719 174.090 -0.007 0.000 1.308 579 c CA 0.742 57.077 56.329 0.010 0.000 1.805 579 c CB -1.057 41.457 42.510 0.006 0.000 1.952 579 c HN 0.597 nan 8.230 nan 0.000 0.518 580 S N -0.205 115.495 115.700 -0.000 0.000 2.447 580 S HA -0.125 4.266 4.470 -0.131 0.000 0.233 580 S C 1.655 176.248 174.600 -0.012 0.000 1.006 580 S CA 1.511 59.707 58.200 -0.007 0.000 0.957 580 S CB -0.333 62.867 63.200 -0.001 0.000 0.773 580 S HN 0.753 nan 8.310 nan 0.000 0.507 581 T N 1.621 116.167 114.554 -0.013 0.000 3.100 581 T HA 0.173 4.445 4.350 -0.131 0.000 0.253 581 T C 0.417 175.098 174.700 -0.032 0.000 1.118 581 T CA 0.158 62.246 62.100 -0.020 0.000 1.058 581 T CB 0.057 68.912 68.868 -0.021 0.000 0.953 581 T HN 0.126 nan 8.240 nan 0.000 0.515 582 V N 2.572 122.465 119.914 -0.035 0.000 2.407 582 V HA 0.287 4.329 4.120 -0.131 0.000 0.278 582 V C -0.144 175.925 176.094 -0.041 0.000 1.037 582 V CA -1.467 60.805 62.300 -0.047 0.000 0.900 582 V CB 1.064 32.855 31.823 -0.054 0.000 0.983 582 V HN 0.198 nan 8.190 nan 0.000 0.459 583 D N 3.625 124.002 120.400 -0.039 0.000 2.525 583 D HA 0.121 4.682 4.640 -0.131 0.000 0.235 583 D C 0.233 176.510 176.300 -0.039 0.000 1.137 583 D CA 0.764 54.745 54.000 -0.031 0.000 0.868 583 D CB 0.510 41.297 40.800 -0.022 0.000 1.180 583 D HN 0.491 nan 8.370 nan 0.000 0.465 584 K N 1.033 121.410 120.400 -0.038 0.000 2.123 584 K HA 0.420 4.662 4.320 -0.131 0.000 0.248 584 K C -0.508 176.061 176.600 -0.052 0.000 0.969 584 K CA -1.180 55.075 56.287 -0.053 0.000 0.882 584 K CB 1.385 33.853 32.500 -0.054 0.000 1.080 584 K HN 0.235 nan 8.250 nan 0.000 0.441 585 L N 2.291 123.466 121.223 -0.080 0.000 2.325 585 L HA 0.110 4.371 4.340 -0.131 0.000 0.284 585 L C -0.613 176.204 176.870 -0.088 0.000 1.089 585 L CA 0.061 54.846 54.840 -0.093 0.000 0.836 585 L CB 0.121 42.087 42.059 -0.156 0.000 1.184 585 L HN 0.412 nan 8.230 nan 0.000 0.444 586 D N 4.370 124.755 120.400 -0.025 0.000 2.374 586 D HA 0.082 4.643 4.640 -0.131 0.000 0.240 586 D C 0.809 177.138 176.300 0.049 0.000 1.229 586 D CA 0.257 54.264 54.000 0.013 0.000 0.895 586 D CB 0.485 41.317 40.800 0.054 0.000 1.046 586 D HN 0.650 nan 8.370 nan 0.000 0.498 587 L N 2.732 123.931 121.223 -0.040 0.000 2.627 587 L HA -0.028 4.234 4.340 -0.131 0.000 0.233 587 L C 2.131 179.132 176.870 0.218 0.000 1.144 587 L CA 0.102 54.899 54.840 -0.071 0.000 0.892 587 L CB -0.272 41.639 42.059 -0.246 0.000 1.039 587 L HN 0.401 nan 8.230 nan 0.000 0.442 588 S N -0.108 115.710 115.700 0.197 0.000 2.383 588 S HA -0.046 4.345 4.470 -0.131 0.000 0.227 588 S C -0.582 174.160 174.600 0.237 0.000 1.026 588 S CA 0.436 58.740 58.200 0.173 0.000 0.981 588 S CB -1.478 61.780 63.200 0.097 0.000 0.818 588 S HN 0.237 nan 8.310 nan 0.000 0.472 589 P HA 0.005 nan 4.420 nan 0.000 0.236 589 P C 0.194 177.525 177.300 0.050 0.000 1.172 589 P CA 0.666 63.843 63.100 0.129 0.000 0.759 589 P CB -0.315 31.392 31.700 0.011 0.000 0.843 590 W N -0.385 120.960 121.300 0.075 0.000 3.223 590 W HA 0.460 5.079 4.660 -0.068 0.000 0.389 590 W C 0.257 176.800 176.519 0.041 0.000 1.118 590 W CA -0.653 56.765 57.345 0.122 0.000 1.902 590 W CB 0.206 29.748 29.460 0.136 0.000 1.094 590 W HN -0.109 nan 8.180 nan 0.000 0.666 591 A N 0.985 123.901 122.820 0.159 0.000 2.354 591 A HA 0.429 4.670 4.320 -0.131 0.000 0.269 591 A C -0.003 177.619 177.584 0.063 0.000 1.109 591 A CA 0.086 52.147 52.037 0.041 0.000 0.800 591 A CB 0.991 20.011 19.000 0.033 0.000 1.045 591 A HN -0.017 nan 8.150 nan 0.000 0.489 592 S N 1.785 117.509 115.700 0.040 0.000 2.561 592 S HA 0.568 4.959 4.470 -0.131 0.000 0.303 592 S C -0.401 174.258 174.600 0.099 0.000 1.110 592 S CA -0.727 57.563 58.200 0.151 0.000 1.034 592 S CB 0.569 63.989 63.200 0.367 0.000 1.010 592 S HN 0.731 nan 8.310 nan 0.000 0.482 593 R N 2.464 122.999 120.500 0.058 0.000 2.540 593 R HA 0.399 4.660 4.340 -0.131 0.000 0.287 593 R C 0.718 176.999 176.300 -0.032 0.000 0.980 593 R CA -0.897 55.198 56.100 -0.009 0.000 0.966 593 R CB 0.916 31.216 30.300 -0.001 0.000 1.106 593 R HN 0.668 nan 8.270 nan 0.000 0.480 594 E N 1.603 121.748 120.200 -0.092 0.000 2.004 594 E HA -0.046 4.225 4.350 -0.131 0.000 0.193 594 E C 0.245 176.826 176.600 -0.032 0.000 0.985 594 E CA 1.006 57.353 56.400 -0.087 0.000 0.832 594 E CB -0.378 29.250 29.700 -0.120 0.000 0.787 594 E HN 0.474 nan 8.360 nan 0.000 0.466 595 N N 0.000 118.682 118.700 -0.030 0.000 1.763 595 N HA 0.000 4.661 4.740 -0.131 0.000 0.220 595 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 595 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667