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 1lwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGYQIYVRS FRDGNLDGVG DFRGLKNAVS YLKELGIDFV WLMPVFSSIS DATA SEQUENCE FHGYDVVDFY SFKAEYGSER EFKEMIEAFH DSGIKVVLDL PIHHTGFLHT DATA SEQUENCE WFQKALKGDP HYRDYYVWAN KETDLDERRE WDGEKIWHPL EDGRFYRGLF DATA SEQUENCE GPFSPDLNYD NPQVFDEMKR LVLHLLDMGV DGFRFDAAKH MRDTIEQNVR DATA SEQUENCE FWKYFLSDLK GIFLAEIWAE ARMVDEHGRI FGYMLNFDTS HCIKEAVWKE DATA SEQUENCE NTRVLIESIE RAVIAKDYLP VNFTSNHDMS RLASFEGGFS KEKIKLSISI DATA SEQUENCE LFTLPGVPLV FYGDELGMKG VYQKPNTEVV LDPFPWNESM CVEGQTFWKW DATA SEQUENCE PAYNGPFSGI SVEYQKRDPD SILSHTLGWT RFRKENQWID RAKLEFLCKE DATA SEQUENCE DKFLVYRLYD DQHSLKVFHN LSGEEVVFEG VKMKPYKTEV V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.255 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.690 32.600 0.149 0.000 1.302 2 I N 3.681 124.437 120.570 0.311 0.000 2.512 2 I HA 0.621 4.803 4.170 0.020 0.000 0.287 2 I C 0.345 176.556 176.117 0.156 0.000 1.069 2 I CA -0.782 60.694 61.300 0.293 0.000 1.056 2 I CB 2.153 40.344 38.000 0.318 0.000 1.229 2 I HN 0.812 nan 8.210 nan 0.000 0.429 3 G N 4.116 112.904 108.800 -0.021 0.000 2.511 3 G HA2 0.539 4.511 3.960 0.020 0.000 0.316 3 G HA3 0.539 4.511 3.960 0.020 0.000 0.316 3 G C -1.972 172.773 174.900 -0.258 0.000 1.210 3 G CA -0.220 44.362 45.100 -0.863 0.000 0.969 3 G HN 0.495 nan 8.290 nan 0.000 0.492 4 Y N -0.395 119.615 120.300 -0.484 0.000 2.323 4 Y HA 0.367 4.929 4.550 0.020 0.000 0.322 4 Y C -0.322 175.447 175.900 -0.217 0.000 1.133 4 Y CA -0.826 57.139 58.100 -0.225 0.000 1.093 4 Y CB 1.842 40.185 38.460 -0.195 0.000 1.203 4 Y HN 0.579 nan 8.280 nan 0.000 0.427 5 Q N 6.707 126.248 119.800 -0.432 0.000 2.314 5 Q HA 0.553 4.905 4.340 0.020 0.000 0.257 5 Q C -1.341 174.339 176.000 -0.533 0.000 0.975 5 Q CA -0.228 55.268 55.803 -0.513 0.000 0.933 5 Q CB 0.614 28.985 28.738 -0.611 0.000 1.195 5 Q HN 0.743 nan 8.270 nan 0.000 0.426 6 I N 4.196 124.450 120.570 -0.527 0.000 2.441 6 I HA 0.185 4.367 4.170 0.020 0.000 0.295 6 I C -1.017 174.818 176.117 -0.470 0.000 0.994 6 I CA -1.153 59.781 61.300 -0.611 0.000 1.144 6 I CB 1.226 38.845 38.000 -0.635 0.000 1.314 6 I HN 0.655 nan 8.210 nan 0.000 0.445 7 Y N 7.046 126.876 120.300 -0.783 0.000 2.504 7 Y HA 0.296 4.858 4.550 0.020 0.000 0.339 7 Y C 0.726 176.327 175.900 -0.499 0.000 0.974 7 Y CA -0.708 57.108 58.100 -0.474 0.000 1.232 7 Y CB 0.645 38.926 38.460 -0.298 0.000 1.108 7 Y HN 0.453 nan 8.280 nan 0.000 0.509 8 V N 5.744 125.193 119.914 -0.774 0.000 2.252 8 V HA -0.425 3.707 4.120 0.020 0.000 0.255 8 V C 2.548 178.067 176.094 -0.960 0.000 1.071 8 V CA 2.718 64.465 62.300 -0.921 0.000 1.050 8 V CB -0.644 30.340 31.823 -1.398 0.000 0.654 8 V HN 0.820 nan 8.190 nan 0.000 0.448 9 R N -0.327 119.446 120.500 -1.212 0.000 2.200 9 R HA -0.130 4.222 4.340 0.020 0.000 0.234 9 R C 1.936 177.979 176.300 -0.428 0.000 1.127 9 R CA 1.662 57.304 56.100 -0.764 0.000 0.989 9 R CB -0.101 29.695 30.300 -0.839 0.000 0.869 9 R HN 0.564 nan 8.270 nan 0.000 0.459 10 S N -0.511 114.988 115.700 -0.335 0.000 2.540 10 S HA 0.074 4.556 4.470 0.020 0.000 0.218 10 S C 0.531 175.234 174.600 0.172 0.000 0.977 10 S CA -0.424 57.896 58.200 0.201 0.000 0.918 10 S CB 0.092 63.627 63.200 0.558 0.000 0.806 10 S HN 0.219 nan 8.310 nan 0.000 0.496 11 F N 2.463 122.278 119.950 -0.225 0.000 2.084 11 F HA 0.415 4.954 4.527 0.020 0.000 0.283 11 F C 0.912 176.835 175.800 0.204 0.000 1.141 11 F CA 0.430 58.360 58.000 -0.118 0.000 1.146 11 F CB 0.137 38.974 39.000 -0.272 0.000 1.035 11 F HN -0.067 nan 8.300 nan 0.000 0.485 12 R N 0.379 120.894 120.500 0.025 0.000 2.564 12 R HA 0.220 4.572 4.340 0.020 0.000 0.284 12 R C -1.976 174.306 176.300 -0.031 0.000 1.031 12 R CA -0.694 55.399 56.100 -0.011 0.000 0.904 12 R CB 1.426 31.616 30.300 -0.183 0.000 1.199 12 R HN 0.201 nan 8.270 nan 0.000 0.443 13 D N 1.715 122.101 120.400 -0.023 0.000 2.210 13 D HA 0.330 4.982 4.640 0.020 0.000 0.249 13 D C 0.502 176.769 176.300 -0.055 0.000 1.078 13 D CA 0.042 54.028 54.000 -0.025 0.000 0.875 13 D CB 1.665 42.477 40.800 0.021 0.000 1.175 13 D HN 0.634 nan 8.370 nan 0.000 0.440 14 G N 2.377 111.152 108.800 -0.043 0.000 3.228 14 G HA2 -0.014 3.958 3.960 0.020 0.000 0.245 14 G HA3 -0.014 3.958 3.960 0.020 0.000 0.245 14 G C 0.361 175.245 174.900 -0.027 0.000 1.051 14 G CA -0.364 44.711 45.100 -0.042 0.000 0.809 14 G HN 0.571 nan 8.290 nan 0.000 0.531 15 N N 0.259 118.948 118.700 -0.017 0.000 2.299 15 N HA 0.212 4.964 4.740 0.020 0.000 0.246 15 N C 0.466 175.974 175.510 -0.004 0.000 1.254 15 N CA -0.682 52.363 53.050 -0.008 0.000 0.879 15 N CB -0.235 38.251 38.487 -0.001 0.000 1.214 15 N HN 0.121 nan 8.380 nan 0.000 0.510 16 L N 0.587 121.806 121.223 -0.007 0.000 3.632 16 L HA -0.223 4.129 4.340 0.020 0.000 0.510 16 L C -0.491 176.389 176.870 0.017 0.000 1.299 16 L CA 0.984 55.825 54.840 0.000 0.000 0.829 16 L CB -1.328 40.727 42.059 -0.006 0.000 1.559 16 L HN 0.508 nan 8.230 nan 0.000 0.857 17 D N -1.440 118.980 120.400 0.033 0.000 2.516 17 D HA 0.222 4.874 4.640 0.020 0.000 0.241 17 D C 1.231 177.586 176.300 0.092 0.000 1.246 17 D CA 0.657 54.688 54.000 0.052 0.000 0.808 17 D CB 0.638 41.464 40.800 0.043 0.000 1.147 17 D HN 0.435 nan 8.370 nan 0.000 0.527 18 G N 0.288 109.149 108.800 0.102 0.000 2.205 18 G HA2 -0.248 3.724 3.960 0.020 0.000 0.261 18 G HA3 -0.248 3.724 3.960 0.020 0.000 0.261 18 G C 0.103 175.135 174.900 0.220 0.000 0.980 18 G CA 0.413 45.617 45.100 0.173 0.000 0.632 18 G HN 0.439 nan 8.290 nan 0.000 0.533 19 V N 1.433 121.435 119.914 0.147 0.000 2.370 19 V HA 0.703 4.835 4.120 0.020 0.000 0.279 19 V C 1.272 177.377 176.094 0.018 0.000 1.029 19 V CA -0.404 61.961 62.300 0.107 0.000 0.870 19 V CB 1.243 33.104 31.823 0.063 0.000 0.984 19 V HN 0.805 nan 8.190 nan 0.000 0.451 20 G N 3.870 112.643 108.800 -0.046 0.000 2.353 20 G HA2 0.394 4.366 3.960 0.020 0.000 0.239 20 G HA3 0.394 4.366 3.960 0.020 0.000 0.239 20 G C -0.446 174.295 174.900 -0.265 0.000 1.295 20 G CA 0.093 45.103 45.100 -0.150 0.000 0.884 20 G HN 0.964 nan 8.290 nan 0.000 0.537 21 D N 0.106 120.364 120.400 -0.237 0.000 2.752 21 D HA 0.427 5.079 4.640 0.020 0.000 0.313 21 D C 0.449 176.628 176.300 -0.202 0.000 1.225 21 D CA -0.880 52.934 54.000 -0.309 0.000 0.976 21 D CB 0.308 41.014 40.800 -0.155 0.000 1.443 21 D HN 0.139 nan 8.370 nan 0.000 0.515 22 F N 0.059 119.935 119.950 -0.125 0.000 2.134 22 F HA 0.050 4.589 4.527 0.021 0.000 0.299 22 F C 2.401 178.136 175.800 -0.109 0.000 1.097 22 F CA 0.960 58.876 58.000 -0.141 0.000 1.264 22 F CB -0.698 38.235 39.000 -0.111 0.000 1.001 22 F HN 0.232 nan 8.300 nan 0.000 0.479 23 R N -0.158 120.407 120.500 0.109 0.000 2.073 23 R HA -0.100 4.252 4.340 0.020 0.000 0.234 23 R C 2.608 178.921 176.300 0.022 0.000 1.134 23 R CA 1.288 57.416 56.100 0.046 0.000 0.952 23 R CB -1.216 29.098 30.300 0.024 0.000 0.850 23 R HN 0.388 nan 8.270 nan 0.000 0.433 24 G N 1.271 110.070 108.800 -0.002 0.000 2.422 24 G HA2 -0.256 3.716 3.960 0.020 0.000 0.218 24 G HA3 -0.256 3.716 3.960 0.020 0.000 0.218 24 G C 1.329 176.250 174.900 0.034 0.000 1.146 24 G CA 0.350 45.432 45.100 -0.031 0.000 0.769 24 G HN 0.153 nan 8.290 nan 0.000 0.547 25 L N 0.982 122.268 121.223 0.105 0.000 1.990 25 L HA -0.082 4.270 4.340 0.020 0.000 0.213 25 L C 2.669 179.744 176.870 0.342 0.000 1.072 25 L CA 2.628 57.623 54.840 0.258 0.000 0.755 25 L CB -0.637 41.503 42.059 0.134 0.000 0.889 25 L HN 0.254 nan 8.230 nan 0.000 0.432 26 K N -0.415 120.122 120.400 0.229 0.000 2.074 26 K HA -0.235 4.097 4.320 0.020 0.000 0.209 26 K C 1.461 178.146 176.600 0.142 0.000 1.048 26 K CA 2.230 58.668 56.287 0.251 0.000 0.926 26 K CB -0.234 32.320 32.500 0.090 0.000 0.713 26 K HN 0.554 nan 8.250 nan 0.000 0.444 27 N N -0.415 118.312 118.700 0.046 0.000 2.461 27 N HA 0.015 4.767 4.740 0.020 0.000 0.188 27 N C 0.775 176.236 175.510 -0.081 0.000 1.134 27 N CA 0.420 53.445 53.050 -0.042 0.000 0.878 27 N CB 0.540 38.965 38.487 -0.103 0.000 0.972 27 N HN 0.187 nan 8.380 nan 0.000 0.456 28 A N -0.168 122.658 122.820 0.011 0.000 2.267 28 A HA 0.164 4.496 4.320 0.020 0.000 0.213 28 A C 1.962 179.618 177.584 0.119 0.000 1.192 28 A CA -0.078 51.989 52.037 0.051 0.000 0.851 28 A CB -0.105 19.013 19.000 0.197 0.000 0.881 28 A HN 0.085 nan 8.150 nan 0.000 0.494 29 V N 0.474 120.373 119.914 -0.025 0.000 2.277 29 V HA -0.341 3.791 4.120 0.020 0.000 0.253 29 V C 2.767 178.795 176.094 -0.111 0.000 1.067 29 V CA 2.677 64.852 62.300 -0.209 0.000 1.047 29 V CB -0.819 30.825 31.823 -0.299 0.000 0.649 29 V HN 0.608 nan 8.190 nan 0.000 0.447 30 S N -1.547 114.126 115.700 -0.044 0.000 2.370 30 S HA -0.265 4.217 4.470 0.020 0.000 0.226 30 S C 1.770 176.390 174.600 0.032 0.000 1.033 30 S CA 2.088 60.277 58.200 -0.019 0.000 1.011 30 S CB -0.494 62.703 63.200 -0.005 0.000 0.852 30 S HN 0.716 nan 8.310 nan 0.000 0.457 31 Y N 2.413 122.728 120.300 0.025 0.000 2.114 31 Y HA -0.087 4.474 4.550 0.020 0.000 0.284 31 Y C 1.919 177.824 175.900 0.008 0.000 1.143 31 Y CA 1.230 59.397 58.100 0.113 0.000 1.135 31 Y CB -0.594 38.075 38.460 0.348 0.000 0.980 31 Y HN 0.126 nan 8.280 nan 0.000 0.499 32 L N -0.043 121.151 121.223 -0.048 0.000 1.989 32 L HA -0.261 4.091 4.340 0.020 0.000 0.211 32 L C 2.492 179.203 176.870 -0.264 0.000 1.071 32 L CA 1.956 56.645 54.840 -0.253 0.000 0.749 32 L CB -0.716 41.228 42.059 -0.191 0.000 0.890 32 L HN 0.094 nan 8.230 nan 0.000 0.431 33 K N 0.464 120.748 120.400 -0.193 0.000 2.097 33 K HA -0.210 4.122 4.320 0.020 0.000 0.206 33 K C 1.983 178.494 176.600 -0.149 0.000 1.049 33 K CA 1.345 57.539 56.287 -0.155 0.000 0.933 33 K CB -0.150 32.273 32.500 -0.129 0.000 0.717 33 K HN 0.249 nan 8.250 nan 0.000 0.442 34 E N -0.658 119.442 120.200 -0.167 0.000 2.347 34 E HA -0.122 4.240 4.350 0.020 0.000 0.196 34 E C 0.929 177.398 176.600 -0.219 0.000 1.008 34 E CA 0.418 56.724 56.400 -0.157 0.000 0.852 34 E CB 0.144 29.772 29.700 -0.120 0.000 0.783 34 E HN 0.130 nan 8.360 nan 0.000 0.505 35 L N -0.467 120.569 121.223 -0.311 0.000 2.607 35 L HA 0.286 4.638 4.340 0.020 0.000 0.228 35 L C 1.035 177.791 176.870 -0.189 0.000 1.123 35 L CA 1.143 55.793 54.840 -0.317 0.000 0.890 35 L CB 0.404 42.147 42.059 -0.526 0.000 1.103 35 L HN 0.194 nan 8.230 nan 0.000 0.468 36 G N 0.514 109.224 108.800 -0.151 0.000 2.221 36 G HA2 -0.248 3.724 3.960 0.020 0.000 0.265 36 G HA3 -0.248 3.724 3.960 0.020 0.000 0.265 36 G C 0.298 175.175 174.900 -0.038 0.000 1.041 36 G CA 0.288 45.341 45.100 -0.079 0.000 0.807 36 G HN 0.180 nan 8.290 nan 0.000 0.502 37 I N 1.000 121.516 120.570 -0.090 0.000 2.471 37 I HA 0.155 4.337 4.170 0.020 0.000 0.286 37 I C 1.043 177.159 176.117 -0.001 0.000 1.079 37 I CA -0.293 60.971 61.300 -0.060 0.000 1.398 37 I CB 0.940 38.836 38.000 -0.173 0.000 1.403 37 I HN 0.119 nan 8.210 nan 0.000 0.530 38 D N 5.833 126.293 120.400 0.099 0.000 2.216 38 D HA 0.009 4.661 4.640 0.020 0.000 0.208 38 D C -0.003 176.474 176.300 0.294 0.000 0.960 38 D CA 1.331 55.448 54.000 0.196 0.000 0.861 38 D CB 0.521 41.496 40.800 0.291 0.000 0.985 38 D HN 0.469 nan 8.370 nan 0.000 0.493 39 F N -0.158 119.832 119.950 0.067 0.000 2.619 39 F HA 0.460 4.999 4.527 0.020 0.000 0.308 39 F C -0.973 174.917 175.800 0.151 0.000 1.097 39 F CA -1.838 56.217 58.000 0.091 0.000 0.953 39 F CB 0.858 39.871 39.000 0.022 0.000 1.287 39 F HN -0.296 nan 8.300 nan 0.000 0.446 40 V N 0.323 120.304 119.914 0.112 0.000 2.483 40 V HA 0.592 4.724 4.120 0.020 0.000 0.295 40 V C -1.399 174.793 176.094 0.164 0.000 1.035 40 V CA -0.604 61.731 62.300 0.058 0.000 0.896 40 V CB 1.556 33.483 31.823 0.173 0.000 0.986 40 V HN 1.133 nan 8.190 nan 0.000 0.447 41 W N 6.896 128.136 121.300 -0.099 0.000 2.314 41 W HA 0.694 5.366 4.660 0.020 0.000 0.310 41 W C -1.443 175.043 176.519 -0.055 0.000 1.075 41 W CA -2.211 55.123 57.345 -0.018 0.000 1.253 41 W CB 0.836 30.284 29.460 -0.019 0.000 1.238 41 W HN 0.655 nan 8.180 nan 0.000 0.440 42 L N 8.607 130.070 121.223 0.400 0.000 2.262 42 L HA 0.325 4.677 4.340 0.020 0.000 0.288 42 L C 0.717 177.715 176.870 0.213 0.000 1.035 42 L CA -0.855 54.063 54.840 0.130 0.000 0.820 42 L CB 0.791 42.882 42.059 0.052 0.000 1.204 42 L HN 0.346 nan 8.230 nan 0.000 0.424 43 M N 4.238 123.850 119.600 0.021 0.000 2.252 43 M HA 0.078 4.570 4.480 0.020 0.000 0.329 43 M C -1.888 174.438 176.300 0.043 0.000 1.101 43 M CA -1.130 54.215 55.300 0.076 0.000 1.117 43 M CB -0.353 32.256 32.600 0.015 0.000 1.563 43 M HN 0.267 nan 8.290 nan 0.000 0.445 44 P HA -0.164 nan 4.420 nan 0.000 0.220 44 P C 0.433 177.724 177.300 -0.015 0.000 1.000 44 P CA 0.500 63.558 63.100 -0.071 0.000 0.905 44 P CB -0.314 31.213 31.700 -0.287 0.000 0.858 45 V N 0.590 120.409 119.914 -0.159 0.000 3.649 45 V HA 0.190 4.322 4.120 0.020 0.000 0.275 45 V C 0.508 176.539 176.094 -0.106 0.000 1.281 45 V CA 0.193 62.493 62.300 -0.001 0.000 1.143 45 V CB -1.000 30.843 31.823 0.034 0.000 0.892 45 V HN 0.024 nan 8.190 nan 0.000 0.441 46 F N 2.153 122.130 119.950 0.045 0.000 2.375 46 F HA 0.580 5.118 4.527 0.019 0.000 0.333 46 F C 1.258 176.918 175.800 -0.235 0.000 1.104 46 F CA -0.420 57.478 58.000 -0.168 0.000 1.149 46 F CB 0.994 39.760 39.000 -0.390 0.000 1.190 46 F HN 0.111 nan 8.300 nan 0.000 0.533 47 S N 1.299 116.951 115.700 -0.081 0.000 2.515 47 S HA 0.392 4.874 4.470 0.020 0.000 0.285 47 S C -0.178 174.307 174.600 -0.191 0.000 1.265 47 S CA -0.367 57.737 58.200 -0.159 0.000 1.079 47 S CB 0.659 63.772 63.200 -0.144 0.000 0.877 47 S HN 0.729 nan 8.310 nan 0.000 0.493 48 S N 2.377 117.962 115.700 -0.192 0.000 2.596 48 S HA 0.481 4.963 4.470 0.020 0.000 0.270 48 S C 0.540 175.034 174.600 -0.176 0.000 1.155 48 S CA -0.568 57.529 58.200 -0.172 0.000 0.827 48 S CB 0.939 64.039 63.200 -0.166 0.000 1.130 48 S HN 1.048 nan 8.310 nan 0.000 0.467 49 I N 1.176 121.658 120.570 -0.147 0.000 3.226 49 I HA 0.269 4.451 4.170 0.020 0.000 0.277 49 I C 0.997 177.004 176.117 -0.183 0.000 1.243 49 I CA -0.008 61.209 61.300 -0.139 0.000 1.459 49 I CB -0.290 37.657 38.000 -0.089 0.000 1.093 49 I HN 0.501 nan 8.210 nan 0.000 0.453 50 S N 1.743 117.269 115.700 -0.289 0.000 2.634 50 S HA 0.139 4.621 4.470 0.020 0.000 0.254 50 S C 0.885 175.222 174.600 -0.437 0.000 1.299 50 S CA -0.058 57.839 58.200 -0.506 0.000 0.974 50 S CB 0.200 62.832 63.200 -0.947 0.000 1.001 50 S HN 0.461 nan 8.310 nan 0.000 0.584 51 F N -0.403 119.382 119.950 -0.276 0.000 2.619 51 F HA 0.277 4.816 4.527 0.020 0.000 0.293 51 F C 1.892 177.683 175.800 -0.015 0.000 1.119 51 F CA 0.458 58.378 58.000 -0.135 0.000 1.445 51 F CB -1.379 37.602 39.000 -0.032 0.000 1.119 51 F HN 0.765 nan 8.300 nan 0.000 0.573 52 H N -1.323 117.692 119.070 -0.091 0.000 2.562 52 H HA 0.444 5.012 4.556 0.020 0.000 0.267 52 H C 1.864 177.213 175.328 0.035 0.000 0.959 52 H CA -0.360 55.782 56.048 0.156 0.000 1.204 52 H CB -0.679 29.204 29.762 0.201 0.000 1.430 52 H HN 0.259 nan 8.280 nan 0.000 0.545 53 G N 0.420 109.038 108.800 -0.303 0.000 2.283 53 G HA2 -0.390 3.582 3.960 0.020 0.000 0.280 53 G HA3 -0.390 3.582 3.960 0.020 0.000 0.280 53 G C 0.162 175.037 174.900 -0.041 0.000 1.029 53 G CA 0.835 45.834 45.100 -0.168 0.000 0.840 53 G HN 0.575 nan 8.290 nan 0.000 0.505 54 Y N 0.557 121.073 120.300 0.359 0.000 2.544 54 Y HA 0.135 4.697 4.550 0.021 0.000 0.286 54 Y C 1.438 177.525 175.900 0.313 0.000 1.141 54 Y CA 0.819 59.116 58.100 0.328 0.000 1.299 54 Y CB 0.528 39.166 38.460 0.297 0.000 1.030 54 Y HN 0.487 nan 8.280 nan 0.000 0.543 55 D N 0.231 120.836 120.400 0.342 0.000 2.557 55 D HA 0.165 4.817 4.640 0.020 0.000 0.236 55 D C -0.336 176.017 176.300 0.087 0.000 1.154 55 D CA -0.108 54.064 54.000 0.287 0.000 0.985 55 D CB 0.240 41.192 40.800 0.254 0.000 1.010 55 D HN -0.144 nan 8.370 nan 0.000 0.516 56 V N 1.250 121.149 119.914 -0.024 0.000 2.655 56 V HA -0.018 4.114 4.120 0.020 0.000 0.300 56 V C 1.840 177.802 176.094 -0.219 0.000 1.044 56 V CA -0.337 61.787 62.300 -0.292 0.000 1.095 56 V CB 1.238 32.502 31.823 -0.933 0.000 0.952 56 V HN 0.510 nan 8.190 nan 0.000 0.485 57 V N -0.723 119.010 119.914 -0.302 0.000 3.644 57 V HA 0.424 4.556 4.120 0.020 0.000 0.267 57 V C 0.243 175.881 176.094 -0.759 0.000 1.277 57 V CA 0.731 62.813 62.300 -0.363 0.000 1.096 57 V CB 0.331 32.023 31.823 -0.218 0.000 0.828 57 V HN 0.886 nan 8.190 nan 0.000 0.446 58 D N -1.159 118.861 120.400 -0.633 0.000 2.614 58 D HA 0.283 4.935 4.640 0.020 0.000 0.203 58 D C -0.316 175.743 176.300 -0.402 0.000 1.312 58 D CA -0.500 53.186 54.000 -0.523 0.000 0.889 58 D CB 0.722 41.326 40.800 -0.327 0.000 1.615 58 D HN -0.019 nan 8.370 nan 0.000 0.567 59 F N 1.611 121.384 119.950 -0.295 0.000 2.780 59 F HA 0.151 4.690 4.527 0.020 0.000 0.299 59 F C 1.125 176.626 175.800 -0.499 0.000 1.146 59 F CA 0.338 57.992 58.000 -0.575 0.000 1.428 59 F CB 0.135 38.681 39.000 -0.757 0.000 1.115 59 F HN 0.415 nan 8.300 nan 0.000 0.583 60 Y N -0.501 119.787 120.300 -0.021 0.000 2.524 60 Y HA 0.223 4.786 4.550 0.022 0.000 0.266 60 Y C 0.552 176.388 175.900 -0.106 0.000 1.180 60 Y CA -0.481 57.614 58.100 -0.008 0.000 1.244 60 Y CB -0.062 38.417 38.460 0.032 0.000 1.125 60 Y HN -0.141 nan 8.280 nan 0.000 0.524 61 S N -1.297 114.333 115.700 -0.117 0.000 2.548 61 S HA 0.603 5.085 4.470 0.020 0.000 0.276 61 S C -0.884 173.568 174.600 -0.246 0.000 1.129 61 S CA -0.855 57.265 58.200 -0.133 0.000 0.931 61 S CB 0.926 64.102 63.200 -0.040 0.000 1.068 61 S HN 0.048 nan 8.310 nan 0.000 0.480 62 F N 1.442 121.417 119.950 0.041 0.000 2.362 62 F HA 0.474 5.012 4.527 0.020 0.000 0.311 62 F C 1.209 176.956 175.800 -0.088 0.000 1.161 62 F CA -0.912 57.079 58.000 -0.015 0.000 1.085 62 F CB 0.826 39.881 39.000 0.091 0.000 1.311 62 F HN 0.476 nan 8.300 nan 0.000 0.524 63 K N 1.095 121.505 120.400 0.017 0.000 2.402 63 K HA 0.161 4.493 4.320 0.020 0.000 0.285 63 K C 0.769 177.228 176.600 -0.235 0.000 1.054 63 K CA 0.028 56.148 56.287 -0.279 0.000 1.001 63 K CB 0.723 32.764 32.500 -0.765 0.000 0.946 63 K HN 0.756 nan 8.250 nan 0.000 0.473 64 A N 4.601 127.328 122.820 -0.154 0.000 1.958 64 A HA -0.279 4.053 4.320 0.020 0.000 0.221 64 A C 1.751 179.255 177.584 -0.133 0.000 1.178 64 A CA 2.115 54.096 52.037 -0.094 0.000 0.642 64 A CB -0.474 18.484 19.000 -0.071 0.000 0.816 64 A HN 0.943 nan 8.150 nan 0.000 0.453 65 E N -1.653 118.412 120.200 -0.226 0.000 2.268 65 E HA -0.175 4.187 4.350 0.020 0.000 0.195 65 E C 1.681 178.219 176.600 -0.105 0.000 0.995 65 E CA 1.263 57.554 56.400 -0.181 0.000 0.836 65 E CB -0.474 29.085 29.700 -0.235 0.000 0.763 65 E HN 0.859 nan 8.360 nan 0.000 0.491 66 Y N 0.963 121.008 120.300 -0.425 0.000 2.347 66 Y HA 0.241 4.803 4.550 0.019 0.000 0.294 66 Y C 1.360 176.800 175.900 -0.766 0.000 1.117 66 Y CA -0.144 57.494 58.100 -0.770 0.000 1.184 66 Y CB 0.761 38.472 38.460 -1.248 0.000 1.047 66 Y HN 0.231 nan 8.280 nan 0.000 0.546 67 G N -0.089 108.547 108.800 -0.273 0.000 2.356 67 G HA2 0.104 4.076 3.960 0.020 0.000 0.288 67 G HA3 0.104 4.076 3.960 0.020 0.000 0.288 67 G C -1.322 173.708 174.900 0.218 0.000 1.302 67 G CA -0.479 44.639 45.100 0.029 0.000 0.887 67 G HN 0.114 nan 8.290 nan 0.000 0.521 68 S N -1.098 114.759 115.700 0.261 0.000 2.693 68 S HA 0.545 5.027 4.470 0.020 0.000 0.276 68 S C 1.111 175.917 174.600 0.344 0.000 1.192 68 S CA 0.646 59.003 58.200 0.261 0.000 0.994 68 S CB 2.041 65.345 63.200 0.173 0.000 1.012 68 S HN 1.025 nan 8.310 nan 0.000 0.550 69 E N 0.540 120.956 120.200 0.361 0.000 2.204 69 E HA -0.151 4.211 4.350 0.020 0.000 0.195 69 E C 1.985 178.737 176.600 0.252 0.000 0.990 69 E CA 0.796 57.445 56.400 0.416 0.000 0.821 69 E CB -0.022 29.927 29.700 0.415 0.000 0.750 69 E HN 0.656 nan 8.360 nan 0.000 0.477 70 R N 0.293 120.902 120.500 0.182 0.000 2.062 70 R HA -0.083 4.269 4.340 0.020 0.000 0.229 70 R C 2.304 178.638 176.300 0.058 0.000 1.128 70 R CA 1.550 57.714 56.100 0.108 0.000 0.960 70 R CB -0.191 30.165 30.300 0.093 0.000 0.855 70 R HN 0.267 nan 8.270 nan 0.000 0.432 71 E N 0.183 120.442 120.200 0.099 0.000 2.110 71 E HA -0.211 4.151 4.350 0.020 0.000 0.193 71 E C 1.708 178.273 176.600 -0.057 0.000 0.988 71 E CA 1.036 57.484 56.400 0.080 0.000 0.804 71 E CB -0.185 29.631 29.700 0.193 0.000 0.745 71 E HN 0.206 nan 8.360 nan 0.000 0.458 72 F N 2.250 121.987 119.950 -0.355 0.000 2.134 72 F HA -0.175 4.362 4.527 0.018 0.000 0.299 72 F C 1.840 177.259 175.800 -0.636 0.000 1.097 72 F CA 1.538 58.921 58.000 -1.028 0.000 1.264 72 F CB 0.060 38.180 39.000 -1.465 0.000 1.001 72 F HN -0.208 nan 8.300 nan 0.000 0.479 73 K N -0.056 120.095 120.400 -0.415 0.000 2.097 73 K HA -0.198 4.134 4.320 0.020 0.000 0.205 73 K C 2.072 178.470 176.600 -0.338 0.000 1.050 73 K CA 1.451 57.511 56.287 -0.378 0.000 0.938 73 K CB -0.418 32.018 32.500 -0.106 0.000 0.718 73 K HN 0.394 nan 8.250 nan 0.000 0.442 74 E N 0.886 120.948 120.200 -0.230 0.000 2.338 74 E HA -0.162 4.200 4.350 0.020 0.000 0.197 74 E C 1.918 178.390 176.600 -0.213 0.000 1.007 74 E CA 0.555 56.857 56.400 -0.163 0.000 0.849 74 E CB 0.144 29.794 29.700 -0.084 0.000 0.774 74 E HN 0.184 nan 8.360 nan 0.000 0.506 75 M N 0.640 120.025 119.600 -0.359 0.000 2.287 75 M HA -0.079 4.413 4.480 0.020 0.000 0.266 75 M C 1.743 177.714 176.300 -0.548 0.000 1.079 75 M CA 0.757 55.818 55.300 -0.399 0.000 1.146 75 M CB -0.154 32.127 32.600 -0.531 0.000 1.374 75 M HN 0.135 nan 8.290 nan 0.000 0.435 76 I N 0.908 121.037 120.570 -0.736 0.000 2.113 76 I HA -0.269 3.913 4.170 0.020 0.000 0.238 76 I C 2.311 178.051 176.117 -0.628 0.000 1.070 76 I CA 1.504 62.330 61.300 -0.790 0.000 1.332 76 I CB -1.493 36.051 38.000 -0.761 0.000 1.044 76 I HN 0.421 nan 8.210 nan 0.000 0.402 77 E N 1.078 121.056 120.200 -0.370 0.000 2.045 77 E HA -0.311 4.051 4.350 0.020 0.000 0.212 77 E C 2.252 178.797 176.600 -0.091 0.000 1.039 77 E CA 2.232 58.533 56.400 -0.165 0.000 0.860 77 E CB -0.139 29.504 29.700 -0.095 0.000 0.776 77 E HN 0.405 nan 8.360 nan 0.000 0.467 78 A N 0.292 123.080 122.820 -0.054 0.000 1.909 78 A HA -0.260 4.072 4.320 0.020 0.000 0.221 78 A C 2.083 179.727 177.584 0.100 0.000 1.223 78 A CA 2.170 54.227 52.037 0.034 0.000 0.658 78 A CB -1.302 17.737 19.000 0.065 0.000 0.831 78 A HN 0.471 nan 8.150 nan 0.000 0.462 79 F N -0.297 119.546 119.950 -0.179 0.000 2.161 79 F HA -0.166 4.373 4.527 0.021 0.000 0.300 79 F C 2.379 178.176 175.800 -0.005 0.000 1.089 79 F CA 1.665 59.591 58.000 -0.123 0.000 1.282 79 F CB -0.933 37.947 39.000 -0.199 0.000 1.010 79 F HN 0.460 nan 8.300 nan 0.000 0.485 80 H N -1.339 117.801 119.070 0.117 0.000 2.299 80 H HA -0.154 4.413 4.556 0.019 0.000 0.302 80 H C 1.935 177.269 175.328 0.009 0.000 1.078 80 H CA 0.829 56.902 56.048 0.042 0.000 1.323 80 H CB -0.187 29.584 29.762 0.015 0.000 1.381 80 H HN 0.053 nan 8.280 nan 0.000 0.498 81 D N 0.528 121.009 120.400 0.135 0.000 2.220 81 D HA -0.127 4.525 4.640 0.020 0.000 0.198 81 D C 1.502 177.816 176.300 0.023 0.000 1.001 81 D CA 1.432 55.466 54.000 0.056 0.000 0.875 81 D CB -0.162 40.655 40.800 0.028 0.000 0.921 81 D HN 0.280 nan 8.370 nan 0.000 0.454 82 S N -1.178 114.525 115.700 0.005 0.000 2.597 82 S HA 0.328 4.810 4.470 0.020 0.000 0.224 82 S C 1.283 175.862 174.600 -0.035 0.000 0.955 82 S CA 0.356 58.528 58.200 -0.046 0.000 0.933 82 S CB 1.080 64.203 63.200 -0.127 0.000 0.788 82 S HN 0.399 nan 8.310 nan 0.000 0.488 83 G N 1.972 110.784 108.800 0.020 0.000 2.246 83 G HA2 -0.255 3.717 3.960 0.020 0.000 0.273 83 G HA3 -0.255 3.717 3.960 0.020 0.000 0.273 83 G C -0.157 174.771 174.900 0.046 0.000 1.055 83 G CA 0.052 45.169 45.100 0.029 0.000 0.851 83 G HN 0.537 nan 8.290 nan 0.000 0.500 84 I N -0.594 120.031 120.570 0.092 0.000 2.509 84 I HA 0.432 4.614 4.170 0.020 0.000 0.293 84 I C 0.475 176.775 176.117 0.306 0.000 1.020 84 I CA -1.044 60.334 61.300 0.130 0.000 1.088 84 I CB 1.850 39.833 38.000 -0.028 0.000 1.267 84 I HN -0.062 nan 8.210 nan 0.000 0.430 85 K N 3.684 124.254 120.400 0.284 0.000 2.090 85 K HA 0.691 5.023 4.320 0.020 0.000 0.249 85 K C -1.083 175.692 176.600 0.292 0.000 0.995 85 K CA -0.766 55.690 56.287 0.281 0.000 0.914 85 K CB 1.929 34.524 32.500 0.157 0.000 1.057 85 K HN 0.253 nan 8.250 nan 0.000 0.462 86 V N 2.158 122.177 119.914 0.175 0.000 2.447 86 V HA 0.172 4.304 4.120 0.020 0.000 0.292 86 V C -0.783 175.332 176.094 0.034 0.000 1.021 86 V CA -0.925 61.411 62.300 0.060 0.000 0.850 86 V CB 1.609 33.323 31.823 -0.182 0.000 1.005 86 V HN 0.426 nan 8.190 nan 0.000 0.426 87 V N 6.540 126.521 119.914 0.111 0.000 2.350 87 V HA 0.440 4.572 4.120 0.020 0.000 0.276 87 V C 0.046 176.209 176.094 0.115 0.000 1.028 87 V CA -0.426 61.906 62.300 0.053 0.000 0.860 87 V CB 1.481 33.383 31.823 0.132 0.000 0.990 87 V HN 0.618 nan 8.190 nan 0.000 0.453 88 L N 3.690 124.977 121.223 0.106 0.000 2.312 88 L HA 0.444 4.796 4.340 0.020 0.000 0.281 88 L C 0.376 177.415 176.870 0.282 0.000 1.070 88 L CA -0.461 54.531 54.840 0.254 0.000 0.805 88 L CB 1.166 43.442 42.059 0.362 0.000 1.174 88 L HN 0.553 nan 8.230 nan 0.000 0.434 89 D N 3.403 123.977 120.400 0.290 0.000 2.371 89 D HA 0.146 4.798 4.640 0.020 0.000 0.256 89 D C -0.945 175.549 176.300 0.323 0.000 1.193 89 D CA -0.079 54.072 54.000 0.252 0.000 0.881 89 D CB 1.178 42.238 40.800 0.433 0.000 1.143 89 D HN 0.090 nan 8.370 nan 0.000 0.473 90 L N 7.712 129.048 121.223 0.189 0.000 2.324 90 L HA 0.365 4.718 4.340 0.020 0.000 0.274 90 L C -2.262 174.742 176.870 0.223 0.000 1.012 90 L CA -2.063 52.898 54.840 0.201 0.000 0.859 90 L CB 1.918 43.909 42.059 -0.113 0.000 1.224 90 L HN 0.217 nan 8.230 nan 0.000 0.429 91 P HA 0.176 nan 4.420 nan 0.000 0.214 91 P C 0.795 178.234 177.300 0.231 0.000 1.826 91 P CA -0.120 63.149 63.100 0.282 0.000 0.977 91 P CB -0.352 31.545 31.700 0.329 0.000 1.930 92 I N -3.129 117.557 120.570 0.193 0.000 3.444 92 I HA -0.043 4.139 4.170 0.020 0.000 0.287 92 I C 1.933 178.177 176.117 0.210 0.000 1.302 92 I CA 0.070 61.420 61.300 0.083 0.000 1.368 92 I CB -1.151 36.819 38.000 -0.050 0.000 1.048 92 I HN 0.144 nan 8.210 nan 0.000 0.487 93 H N 3.318 122.447 119.070 0.099 0.000 2.457 93 H HA -0.049 4.520 4.556 0.020 0.000 0.294 93 H C -0.075 175.394 175.328 0.236 0.000 1.064 93 H CA 1.397 57.575 56.048 0.217 0.000 1.330 93 H CB 0.242 30.193 29.762 0.316 0.000 1.395 93 H HN 0.657 nan 8.280 nan 0.000 0.541 94 H N -1.617 117.628 119.070 0.292 0.000 3.064 94 H HA 0.291 4.860 4.556 0.021 0.000 0.352 94 H C -0.869 174.633 175.328 0.290 0.000 1.260 94 H CA -0.348 55.819 56.048 0.199 0.000 1.160 94 H CB 1.194 31.135 29.762 0.298 0.000 1.879 94 H HN 0.127 nan 8.280 nan 0.000 0.544 95 T N -0.633 114.154 114.554 0.388 0.000 2.948 95 T HA 0.585 4.947 4.350 0.020 0.000 0.285 95 T C 0.865 175.771 174.700 0.344 0.000 1.019 95 T CA -0.262 62.056 62.100 0.365 0.000 1.013 95 T CB 1.538 70.584 68.868 0.296 0.000 1.117 95 T HN 0.823 nan 8.240 nan 0.000 0.533 96 G N -0.381 108.579 108.800 0.267 0.000 2.634 96 G HA2 0.346 4.318 3.960 0.020 0.000 0.255 96 G HA3 0.346 4.318 3.960 0.020 0.000 0.255 96 G C 0.161 175.170 174.900 0.181 0.000 1.205 96 G CA -0.737 44.498 45.100 0.225 0.000 0.884 96 G HN 0.748 nan 8.290 nan 0.000 0.549 97 F N 0.065 120.049 119.950 0.057 0.000 2.269 97 F HA 0.013 4.553 4.527 0.021 0.000 0.301 97 F C 2.066 177.989 175.800 0.204 0.000 1.082 97 F CA 1.237 59.245 58.000 0.014 0.000 1.360 97 F CB 0.162 39.273 39.000 0.186 0.000 1.041 97 F HN 0.185 nan 8.300 nan 0.000 0.512 98 L N -0.512 120.830 121.223 0.199 0.000 2.592 98 L HA 0.021 4.373 4.340 0.020 0.000 0.227 98 L C 0.554 177.450 176.870 0.042 0.000 1.127 98 L CA -0.214 54.679 54.840 0.088 0.000 0.884 98 L CB -0.933 41.200 42.059 0.124 0.000 1.065 98 L HN 0.008 nan 8.230 nan 0.000 0.457 99 H N 1.146 120.212 119.070 -0.008 0.000 3.001 99 H HA -0.057 4.510 4.556 0.019 0.000 0.334 99 H C 0.929 176.222 175.328 -0.058 0.000 1.034 99 H CA 0.652 56.661 56.048 -0.065 0.000 1.420 99 H CB 1.178 30.912 29.762 -0.047 0.000 1.405 99 H HN 0.045 nan 8.280 nan 0.000 0.593 100 T N 4.467 119.110 114.554 0.149 0.000 2.869 100 T HA -0.180 4.182 4.350 0.020 0.000 0.270 100 T C 1.670 176.431 174.700 0.102 0.000 1.082 100 T CA 1.114 63.265 62.100 0.085 0.000 1.123 100 T CB -0.085 68.795 68.868 0.020 0.000 0.856 100 T HN 0.597 nan 8.240 nan 0.000 0.499 101 W N 0.376 121.690 121.300 0.024 0.000 2.381 101 W HA 0.209 4.879 4.660 0.017 0.000 0.301 101 W C 1.956 178.447 176.519 -0.047 0.000 1.205 101 W CA -0.762 56.378 57.345 -0.343 0.000 1.285 101 W CB -1.428 27.951 29.460 -0.136 0.000 1.133 101 W HN 0.232 nan 8.180 nan 0.000 0.521 102 F N 1.384 121.373 119.950 0.065 0.000 2.234 102 F HA -0.139 4.399 4.527 0.019 0.000 0.296 102 F C 2.382 177.972 175.800 -0.350 0.000 1.089 102 F CA 1.412 59.144 58.000 -0.446 0.000 1.343 102 F CB -0.581 38.028 39.000 -0.652 0.000 1.040 102 F HN -0.268 nan 8.300 nan 0.000 0.498 103 Q N 0.859 120.522 119.800 -0.227 0.000 2.135 103 Q HA -0.207 4.145 4.340 0.020 0.000 0.204 103 Q C 2.154 178.000 176.000 -0.258 0.000 0.981 103 Q CA 1.649 57.283 55.803 -0.282 0.000 0.856 103 Q CB -0.380 28.274 28.738 -0.140 0.000 0.902 103 Q HN 0.459 nan 8.270 nan 0.000 0.425 104 K N -0.222 120.065 120.400 -0.188 0.000 2.044 104 K HA 0.028 4.360 4.320 0.020 0.000 0.204 104 K C 2.105 178.639 176.600 -0.110 0.000 1.049 104 K CA 0.879 57.098 56.287 -0.113 0.000 0.945 104 K CB -0.176 32.286 32.500 -0.064 0.000 0.724 104 K HN 0.116 nan 8.250 nan 0.000 0.440 105 A N 1.942 124.697 122.820 -0.108 0.000 1.927 105 A HA -0.198 4.134 4.320 0.020 0.000 0.220 105 A C 2.163 179.630 177.584 -0.194 0.000 1.185 105 A CA 1.490 53.498 52.037 -0.048 0.000 0.639 105 A CB -0.852 18.225 19.000 0.128 0.000 0.820 105 A HN 0.171 nan 8.150 nan 0.000 0.451 106 L N -0.930 120.056 121.223 -0.395 0.000 2.012 106 L HA -0.165 4.187 4.340 0.020 0.000 0.210 106 L C 1.446 178.189 176.870 -0.213 0.000 1.073 106 L CA 1.507 56.124 54.840 -0.372 0.000 0.748 106 L CB -0.443 41.293 42.059 -0.538 0.000 0.891 106 L HN 0.300 nan 8.230 nan 0.000 0.431 107 K N 0.457 120.750 120.400 -0.178 0.000 3.165 107 K HA 0.146 4.478 4.320 0.020 0.000 0.270 107 K C 1.111 177.656 176.600 -0.092 0.000 1.111 107 K CA 0.497 56.717 56.287 -0.111 0.000 1.216 107 K CB -0.098 32.351 32.500 -0.086 0.000 1.229 107 K HN 0.442 nan 8.250 nan 0.000 0.435 108 G N 1.313 110.042 108.800 -0.118 0.000 2.377 108 G HA2 -0.345 3.627 3.960 0.020 0.000 0.250 108 G HA3 -0.345 3.627 3.960 0.020 0.000 0.250 108 G C 0.158 175.008 174.900 -0.084 0.000 1.039 108 G CA 0.316 45.350 45.100 -0.109 0.000 0.625 108 G HN 0.596 nan 8.290 nan 0.000 0.526 109 D N 2.272 122.644 120.400 -0.046 0.000 2.793 109 D HA 0.041 4.693 4.640 0.020 0.000 0.230 109 D C 0.222 176.515 176.300 -0.012 0.000 1.139 109 D CA -0.001 53.999 54.000 -0.000 0.000 0.838 109 D CB 1.153 41.996 40.800 0.073 0.000 1.149 109 D HN 0.307 nan 8.370 nan 0.000 0.526 110 P HA -0.179 nan 4.420 nan 0.000 0.217 110 P C 1.348 178.645 177.300 -0.005 0.000 1.154 110 P CA 1.112 64.197 63.100 -0.024 0.000 0.841 110 P CB 0.062 31.747 31.700 -0.026 0.000 0.788 111 H N -0.219 118.758 119.070 -0.156 0.000 2.352 111 H HA -0.176 4.393 4.556 0.020 0.000 0.299 111 H C 1.558 176.646 175.328 -0.400 0.000 1.097 111 H CA 1.781 57.651 56.048 -0.297 0.000 1.311 111 H CB -1.093 28.389 29.762 -0.468 0.000 1.377 111 H HN 0.059 nan 8.280 nan 0.000 0.504 112 Y N 0.242 120.249 120.300 -0.488 0.000 2.490 112 Y HA 0.115 4.676 4.550 0.018 0.000 0.285 112 Y C 2.770 178.638 175.900 -0.053 0.000 1.117 112 Y CA 0.784 58.493 58.100 -0.652 0.000 1.262 112 Y CB -0.194 37.947 38.460 -0.531 0.000 1.043 112 Y HN 0.193 nan 8.280 nan 0.000 0.553 113 R N 0.667 121.255 120.500 0.146 0.000 2.159 113 R HA -0.174 4.178 4.340 0.020 0.000 0.237 113 R C 0.406 176.959 176.300 0.421 0.000 1.131 113 R CA 1.917 58.158 56.100 0.235 0.000 0.982 113 R CB -0.187 30.098 30.300 -0.024 0.000 0.868 113 R HN 0.220 nan 8.270 nan 0.000 0.453 114 D N -0.629 119.946 120.400 0.293 0.000 2.340 114 D HA -0.054 4.598 4.640 0.020 0.000 0.220 114 D C 0.884 177.371 176.300 0.311 0.000 1.039 114 D CA 0.388 54.565 54.000 0.294 0.000 0.866 114 D CB -0.023 40.877 40.800 0.167 0.000 0.913 114 D HN 0.236 nan 8.370 nan 0.000 0.523 115 Y N -0.275 120.085 120.300 0.100 0.000 2.439 115 Y HA -0.043 4.518 4.550 0.017 0.000 0.292 115 Y C 0.385 176.103 175.900 -0.303 0.000 1.130 115 Y CA 0.482 58.492 58.100 -0.150 0.000 1.254 115 Y CB -0.120 38.246 38.460 -0.156 0.000 1.000 115 Y HN -0.069 nan 8.280 nan 0.000 0.554 116 Y N -2.474 118.013 120.300 0.311 0.000 2.650 116 Y HA 0.535 5.097 4.550 0.020 0.000 0.331 116 Y C -0.274 175.628 175.900 0.004 0.000 1.082 116 Y CA -1.978 56.186 58.100 0.107 0.000 1.171 116 Y CB 0.685 39.179 38.460 0.058 0.000 1.326 116 Y HN -0.564 nan 8.280 nan 0.000 0.513 117 V N 1.210 121.100 119.914 -0.039 0.000 2.394 117 V HA 0.252 4.384 4.120 0.020 0.000 0.282 117 V C -1.211 174.824 176.094 -0.097 0.000 1.031 117 V CA -0.786 61.514 62.300 0.000 0.000 0.881 117 V CB 0.000 31.809 31.823 -0.024 0.000 0.982 117 V HN 0.616 nan 8.190 nan 0.000 0.451 118 W N 2.079 123.658 121.300 0.466 0.000 2.799 118 W HA 0.784 5.455 4.660 0.019 0.000 0.349 118 W C 0.144 176.919 176.519 0.427 0.000 1.100 118 W CA -0.934 56.732 57.345 0.535 0.000 1.174 118 W CB 1.450 31.115 29.460 0.342 0.000 1.427 118 W HN 0.632 nan 8.180 nan 0.000 0.547 119 A N 2.794 125.871 122.820 0.428 0.000 2.477 119 A HA 0.273 4.605 4.320 0.020 0.000 0.246 119 A C -0.082 177.444 177.584 -0.095 0.000 1.078 119 A CA -0.062 51.799 52.037 -0.294 0.000 0.770 119 A CB 0.041 18.718 19.000 -0.537 0.000 1.011 119 A HN 0.616 nan 8.150 nan 0.000 0.494 120 N N 1.200 119.796 118.700 -0.174 0.000 2.319 120 N HA 0.384 5.136 4.740 0.020 0.000 0.305 120 N C 1.172 176.591 175.510 -0.152 0.000 1.103 120 N CA 0.297 53.293 53.050 -0.090 0.000 0.815 120 N CB 1.700 40.175 38.487 -0.021 0.000 1.288 120 N HN 0.618 nan 8.380 nan 0.000 0.493 121 K N 1.603 121.933 120.400 -0.116 0.000 2.127 121 K HA -0.231 4.101 4.320 0.020 0.000 0.212 121 K C 1.319 177.844 176.600 -0.126 0.000 1.050 121 K CA 2.624 58.837 56.287 -0.123 0.000 0.929 121 K CB -1.703 30.747 32.500 -0.084 0.000 0.715 121 K HN 0.826 nan 8.250 nan 0.000 0.457 122 E N 1.137 121.277 120.200 -0.099 0.000 2.354 122 E HA 0.370 4.732 4.350 0.020 0.000 0.260 122 E C 0.380 176.918 176.600 -0.103 0.000 1.405 122 E CA 0.193 56.542 56.400 -0.085 0.000 1.728 122 E CB -0.885 28.786 29.700 -0.048 0.000 1.471 122 E HN 0.818 nan 8.360 nan 0.000 0.441 123 T N -2.590 111.855 114.554 -0.182 0.000 2.886 123 T HA 0.433 4.795 4.350 0.020 0.000 0.292 123 T C -0.820 173.693 174.700 -0.311 0.000 1.012 123 T CA -0.807 61.146 62.100 -0.244 0.000 0.982 123 T CB 1.763 70.385 68.868 -0.410 0.000 1.018 123 T HN 0.050 nan 8.240 nan 0.000 0.451 124 D N 2.422 122.695 120.400 -0.211 0.000 2.338 124 D HA 0.181 4.833 4.640 0.020 0.000 0.255 124 D C 0.722 176.871 176.300 -0.251 0.000 1.237 124 D CA -0.748 53.154 54.000 -0.163 0.000 0.883 124 D CB 0.597 41.374 40.800 -0.038 0.000 1.087 124 D HN 0.382 nan 8.370 nan 0.000 0.485 125 L N 3.289 124.354 121.223 -0.262 0.000 2.240 125 L HA 0.053 4.405 4.340 0.020 0.000 0.211 125 L C 1.748 178.649 176.870 0.051 0.000 1.106 125 L CA 0.866 55.588 54.840 -0.197 0.000 0.793 125 L CB -0.350 41.599 42.059 -0.182 0.000 0.927 125 L HN 0.419 nan 8.230 nan 0.000 0.446 126 D N 0.044 120.454 120.400 0.017 0.000 2.363 126 D HA -0.091 4.561 4.640 0.020 0.000 0.226 126 D C 0.700 177.027 176.300 0.044 0.000 1.020 126 D CA 0.047 54.066 54.000 0.032 0.000 0.892 126 D CB 0.024 40.825 40.800 0.002 0.000 0.900 126 D HN 0.300 nan 8.370 nan 0.000 0.531 127 E N 0.700 120.965 120.200 0.108 0.000 2.480 127 E HA -0.034 4.328 4.350 0.020 0.000 0.258 127 E C 0.013 176.616 176.600 0.005 0.000 0.984 127 E CA 0.103 56.559 56.400 0.094 0.000 0.930 127 E CB 0.406 30.239 29.700 0.221 0.000 0.936 127 E HN -0.022 nan 8.360 nan 0.000 0.466 128 R N 3.332 123.790 120.500 -0.071 0.000 2.943 128 R HA 0.469 4.821 4.340 0.020 0.000 0.246 128 R C -0.053 176.099 176.300 -0.247 0.000 1.201 128 R CA -0.891 55.111 56.100 -0.164 0.000 1.056 128 R CB 0.460 30.673 30.300 -0.145 0.000 1.243 128 R HN 0.565 nan 8.270 nan 0.000 0.498 129 R N 1.000 121.258 120.500 -0.403 0.000 2.707 129 R HA 0.027 4.379 4.340 0.020 0.000 0.270 129 R C 1.464 177.536 176.300 -0.380 0.000 1.083 129 R CA -0.025 55.714 56.100 -0.602 0.000 1.182 129 R CB 0.454 30.015 30.300 -1.231 0.000 1.084 129 R HN 0.736 nan 8.270 nan 0.000 0.528 130 E N 0.866 120.937 120.200 -0.214 0.000 2.152 130 E HA -0.168 4.194 4.350 0.020 0.000 0.192 130 E C 1.041 177.681 176.600 0.067 0.000 0.983 130 E CA 0.847 57.252 56.400 0.008 0.000 0.818 130 E CB -0.082 29.712 29.700 0.157 0.000 0.758 130 E HN 0.736 nan 8.360 nan 0.000 0.467 131 W N 2.843 124.072 121.300 -0.119 0.000 2.632 131 W HA 0.093 4.764 4.660 0.020 0.000 0.297 131 W C 1.628 178.083 176.519 -0.106 0.000 1.033 131 W CA 0.791 58.054 57.345 -0.136 0.000 1.460 131 W CB -0.979 28.361 29.460 -0.200 0.000 1.286 131 W HN -0.079 nan 8.180 nan 0.000 0.478 132 D N 0.260 120.507 120.400 -0.255 0.000 2.389 132 D HA -0.011 4.641 4.640 0.020 0.000 0.221 132 D C 1.764 177.917 176.300 -0.246 0.000 0.974 132 D CA 1.239 55.120 54.000 -0.197 0.000 0.923 132 D CB -1.152 39.557 40.800 -0.151 0.000 0.892 132 D HN 0.720 nan 8.370 nan 0.000 0.518 133 G N 0.181 108.771 108.800 -0.350 0.000 2.305 133 G HA2 -0.345 3.627 3.960 0.020 0.000 0.287 133 G HA3 -0.345 3.627 3.960 0.020 0.000 0.287 133 G C -0.311 174.456 174.900 -0.221 0.000 1.036 133 G CA 0.378 45.323 45.100 -0.259 0.000 0.887 133 G HN 0.521 nan 8.290 nan 0.000 0.505 134 E N 0.008 120.042 120.200 -0.276 0.000 2.277 134 E HA 0.385 4.747 4.350 0.020 0.000 0.274 134 E C 0.878 177.357 176.600 -0.201 0.000 1.022 134 E CA -0.662 55.627 56.400 -0.183 0.000 0.853 134 E CB 0.892 30.500 29.700 -0.154 0.000 1.086 134 E HN 0.614 nan 8.360 nan 0.000 0.397 135 K N 1.983 122.303 120.400 -0.133 0.000 2.440 135 K HA -0.005 4.327 4.320 0.020 0.000 0.270 135 K C 0.698 177.119 176.600 -0.298 0.000 0.980 135 K CA 0.268 56.460 56.287 -0.158 0.000 0.953 135 K CB 0.327 32.773 32.500 -0.089 0.000 0.925 135 K HN 0.657 nan 8.250 nan 0.000 0.497 136 I N -3.421 116.896 120.570 -0.421 0.000 4.139 136 I HA 0.305 4.487 4.170 0.020 0.000 0.335 136 I C -0.604 174.850 176.117 -1.105 0.000 1.327 136 I CA -0.941 59.949 61.300 -0.683 0.000 1.112 136 I CB 0.177 37.801 38.000 -0.627 0.000 1.058 136 I HN 0.437 nan 8.210 nan 0.000 0.396 137 W N 3.566 124.465 121.300 -0.668 0.000 2.291 137 W HA 0.457 5.129 4.660 0.020 0.000 0.312 137 W C -0.178 175.910 176.519 -0.717 0.000 1.061 137 W CA -0.316 56.717 57.345 -0.519 0.000 1.296 137 W CB 0.502 29.910 29.460 -0.086 0.000 1.223 137 W HN 0.020 nan 8.180 nan 0.000 0.421 138 H N 4.373 123.250 119.070 -0.322 0.000 2.476 138 H HA 0.311 4.879 4.556 0.020 0.000 0.328 138 H C -2.197 172.701 175.328 -0.716 0.000 1.073 138 H CA -2.263 53.448 56.048 -0.561 0.000 1.229 138 H CB 1.306 30.618 29.762 -0.751 0.000 1.432 138 H HN 0.115 nan 8.280 nan 0.000 0.477 139 P HA 0.261 nan 4.420 nan 0.000 0.282 139 P C -0.377 176.822 177.300 -0.168 0.000 1.249 139 P CA -0.415 62.107 63.100 -0.963 0.000 0.806 139 P CB 1.716 32.808 31.700 -1.014 0.000 0.984 140 L N 1.529 122.776 121.223 0.040 0.000 2.319 140 L HA 0.336 4.688 4.340 0.020 0.000 0.267 140 L C 2.064 179.022 176.870 0.148 0.000 1.011 140 L CA -0.710 54.240 54.840 0.183 0.000 0.818 140 L CB 1.613 43.847 42.059 0.290 0.000 1.316 140 L HN 0.426 nan 8.230 nan 0.000 0.432 141 E N 1.085 121.359 120.200 0.124 0.000 2.110 141 E HA -0.201 4.161 4.350 0.020 0.000 0.193 141 E C 0.423 177.095 176.600 0.121 0.000 0.988 141 E CA 1.312 57.776 56.400 0.108 0.000 0.804 141 E CB 0.171 29.919 29.700 0.081 0.000 0.745 141 E HN 0.741 nan 8.360 nan 0.000 0.458 142 D N -0.473 119.999 120.400 0.119 0.000 2.636 142 D HA -0.034 4.618 4.640 0.020 0.000 0.256 142 D C 0.986 177.374 176.300 0.147 0.000 1.280 142 D CA 0.752 54.813 54.000 0.102 0.000 0.910 142 D CB -0.545 40.296 40.800 0.069 0.000 1.045 142 D HN 0.343 nan 8.370 nan 0.000 0.472 143 G N 0.984 109.907 108.800 0.205 0.000 2.225 143 G HA2 -0.379 3.593 3.960 0.020 0.000 0.272 143 G HA3 -0.379 3.593 3.960 0.020 0.000 0.272 143 G C 0.407 175.552 174.900 0.408 0.000 0.996 143 G CA 0.148 45.418 45.100 0.283 0.000 0.710 143 G HN 0.467 nan 8.290 nan 0.000 0.522 144 R N -1.016 119.748 120.500 0.441 0.000 2.459 144 R HA 0.609 4.961 4.340 0.020 0.000 0.281 144 R C -0.843 176.028 176.300 0.952 0.000 1.050 144 R CA -0.305 56.139 56.100 0.573 0.000 1.055 144 R CB 0.434 30.981 30.300 0.412 0.000 1.045 144 R HN 0.059 nan 8.270 nan 0.000 0.495 145 F N 3.009 123.259 119.950 0.500 0.000 2.536 145 F HA 0.252 4.791 4.527 0.020 0.000 0.322 145 F C -0.627 175.596 175.800 0.705 0.000 1.144 145 F CA -1.311 56.991 58.000 0.504 0.000 0.924 145 F CB 1.146 40.321 39.000 0.293 0.000 1.181 145 F HN 0.350 nan 8.300 nan 0.000 0.438 146 Y N 0.603 121.171 120.300 0.447 0.000 2.377 146 Y HA 0.708 5.270 4.550 0.020 0.000 0.339 146 Y C -0.096 175.752 175.900 -0.085 0.000 1.011 146 Y CA -1.831 56.247 58.100 -0.036 0.000 1.093 146 Y CB 0.829 38.937 38.460 -0.587 0.000 1.201 146 Y HN 0.649 nan 8.280 nan 0.000 0.455 147 R N 1.686 121.889 120.500 -0.496 0.000 2.441 147 R HA 0.646 4.998 4.340 0.020 0.000 0.284 147 R C -0.542 175.421 176.300 -0.561 0.000 1.070 147 R CA -0.242 55.196 56.100 -1.104 0.000 1.047 147 R CB 0.503 29.819 30.300 -1.640 0.000 1.016 147 R HN 1.159 nan 8.270 nan 0.000 0.477 148 G N 4.585 113.075 108.800 -0.517 0.000 2.824 148 G HA2 0.165 4.137 3.960 0.020 0.000 0.288 148 G HA3 0.165 4.137 3.960 0.020 0.000 0.288 148 G C -0.047 174.712 174.900 -0.235 0.000 1.554 148 G CA -0.592 44.377 45.100 -0.219 0.000 1.107 148 G HN 0.625 nan 8.290 nan 0.000 0.566 149 L N 2.641 123.678 121.223 -0.309 0.000 1.971 149 L HA 0.148 4.500 4.340 0.020 0.000 0.215 149 L C 1.402 177.951 176.870 -0.536 0.000 1.072 149 L CA 1.842 56.366 54.840 -0.526 0.000 0.758 149 L CB -0.537 41.070 42.059 -0.753 0.000 0.889 149 L HN 0.437 nan 8.230 nan 0.000 0.433 150 F N 1.060 120.953 119.950 -0.095 0.000 2.833 150 F HA 0.537 5.075 4.527 0.019 0.000 0.327 150 F C 1.157 176.895 175.800 -0.103 0.000 1.184 150 F CA 0.109 58.048 58.000 -0.101 0.000 1.328 150 F CB -0.915 37.984 39.000 -0.168 0.000 1.440 150 F HN 0.302 nan 8.300 nan 0.000 0.569 151 G N 0.938 109.745 108.800 0.011 0.000 2.661 151 G HA2 -0.136 3.836 3.960 0.020 0.000 0.685 151 G HA3 -0.136 3.836 3.960 0.020 0.000 0.685 151 G C -2.533 172.084 174.900 -0.472 0.000 1.298 151 G CA -1.093 43.931 45.100 -0.127 0.000 0.855 151 G HN 0.055 nan 8.290 nan 0.000 0.560 152 P HA 0.249 nan 4.420 nan 0.000 0.245 152 P C 0.912 177.715 177.300 -0.829 0.000 1.206 152 P CA 0.741 63.141 63.100 -1.167 0.000 0.781 152 P CB -0.006 30.912 31.700 -1.304 0.000 0.994 153 F N -1.674 118.189 119.950 -0.145 0.000 2.661 153 F HA 0.266 4.805 4.527 0.020 0.000 0.306 153 F C 0.718 176.552 175.800 0.056 0.000 1.094 153 F CA 0.140 58.135 58.000 -0.010 0.000 1.254 153 F CB 0.229 39.180 39.000 -0.081 0.000 1.040 153 F HN -0.303 nan 8.300 nan 0.000 0.562 154 S N 2.062 117.816 115.700 0.089 0.000 2.204 154 S HA 0.221 4.703 4.470 0.020 0.000 0.178 154 S C -2.613 172.013 174.600 0.043 0.000 1.493 154 S CA -1.054 57.191 58.200 0.076 0.000 1.266 154 S CB 0.212 63.345 63.200 -0.112 0.000 1.232 154 S HN -0.123 nan 8.310 nan 0.000 0.406 155 P HA 0.058 nan 4.420 nan 0.000 0.260 155 P C -0.543 176.866 177.300 0.181 0.000 1.185 155 P CA 0.021 63.111 63.100 -0.018 0.000 0.763 155 P CB 0.311 31.611 31.700 -0.667 0.000 0.776 156 D N 2.533 122.972 120.400 0.066 0.000 2.443 156 D HA 0.097 4.749 4.640 0.020 0.000 0.239 156 D C 0.493 176.744 176.300 -0.082 0.000 1.136 156 D CA 0.427 54.385 54.000 -0.071 0.000 0.879 156 D CB 0.285 40.964 40.800 -0.201 0.000 1.195 156 D HN 0.268 nan 8.370 nan 0.000 0.443 157 L N 2.484 123.556 121.223 -0.252 0.000 2.312 157 L HA 0.196 4.548 4.340 0.020 0.000 0.281 157 L C 0.680 177.275 176.870 -0.460 0.000 1.070 157 L CA -0.712 53.848 54.840 -0.467 0.000 0.805 157 L CB 0.883 42.614 42.059 -0.548 0.000 1.174 157 L HN 0.323 nan 8.230 nan 0.000 0.434 158 N N 2.295 120.732 118.700 -0.438 0.000 2.400 158 N HA -0.043 4.709 4.740 0.020 0.000 0.267 158 N C -0.066 175.198 175.510 -0.411 0.000 1.208 158 N CA 0.241 53.124 53.050 -0.278 0.000 0.951 158 N CB 0.273 38.681 38.487 -0.131 0.000 1.227 158 N HN 0.362 nan 8.380 nan 0.000 0.488 159 Y N 1.288 121.487 120.300 -0.170 0.000 2.470 159 Y HA 0.065 4.627 4.550 0.019 0.000 0.284 159 Y C 1.477 177.348 175.900 -0.049 0.000 1.188 159 Y CA -0.166 57.844 58.100 -0.151 0.000 1.269 159 Y CB 0.366 38.596 38.460 -0.384 0.000 1.094 159 Y HN 0.535 nan 8.280 nan 0.000 0.518 160 D N -0.616 119.801 120.400 0.029 0.000 2.277 160 D HA -0.096 4.556 4.640 0.020 0.000 0.209 160 D C 0.640 176.943 176.300 0.004 0.000 0.970 160 D CA 0.360 54.381 54.000 0.035 0.000 0.874 160 D CB 0.050 40.869 40.800 0.032 0.000 0.982 160 D HN -0.053 nan 8.370 nan 0.000 0.504 161 N N 0.620 119.296 118.700 -0.039 0.000 2.406 161 N HA 0.031 4.783 4.740 0.020 0.000 0.265 161 N C -2.068 173.411 175.510 -0.051 0.000 1.203 161 N CA -1.256 51.756 53.050 -0.064 0.000 0.945 161 N CB 1.364 39.772 38.487 -0.131 0.000 1.165 161 N HN 0.016 nan 8.380 nan 0.000 0.485 162 P HA -0.056 nan 4.420 nan 0.000 0.236 162 P C 0.891 178.214 177.300 0.037 0.000 1.172 162 P CA 0.573 63.667 63.100 -0.009 0.000 0.759 162 P CB 0.409 32.060 31.700 -0.081 0.000 0.843 163 Q N -0.704 119.070 119.800 -0.043 0.000 2.165 163 Q HA -0.010 4.342 4.340 0.020 0.000 0.197 163 Q C 2.010 177.872 176.000 -0.229 0.000 0.952 163 Q CA 1.034 56.789 55.803 -0.080 0.000 0.848 163 Q CB -0.720 27.988 28.738 -0.050 0.000 0.931 163 Q HN 0.078 nan 8.270 nan 0.000 0.470 164 V N 1.279 120.933 119.914 -0.432 0.000 2.332 164 V HA -0.252 3.880 4.120 0.020 0.000 0.248 164 V C 2.144 178.147 176.094 -0.151 0.000 1.055 164 V CA 1.872 63.804 62.300 -0.614 0.000 1.038 164 V CB -0.842 30.514 31.823 -0.779 0.000 0.651 164 V HN 0.252 nan 8.190 nan 0.000 0.450 165 F N 1.672 121.598 119.950 -0.041 0.000 2.027 165 F HA -0.285 4.254 4.527 0.019 0.000 0.297 165 F C 2.214 178.131 175.800 0.196 0.000 1.129 165 F CA 2.511 60.651 58.000 0.233 0.000 1.195 165 F CB -0.481 38.620 39.000 0.169 0.000 0.960 165 F HN 0.210 nan 8.300 nan 0.000 0.485 166 D N -0.162 120.353 120.400 0.192 0.000 2.117 166 D HA -0.173 4.479 4.640 0.020 0.000 0.198 166 D C 2.128 178.442 176.300 0.023 0.000 0.982 166 D CA 1.421 55.458 54.000 0.061 0.000 0.828 166 D CB -0.530 40.336 40.800 0.110 0.000 0.967 166 D HN 0.366 nan 8.370 nan 0.000 0.464 167 E N -0.119 120.088 120.200 0.012 0.000 2.086 167 E HA -0.211 4.151 4.350 0.020 0.000 0.200 167 E C 1.793 178.477 176.600 0.140 0.000 1.012 167 E CA 1.378 57.802 56.400 0.040 0.000 0.812 167 E CB -0.058 29.533 29.700 -0.181 0.000 0.743 167 E HN 0.121 nan 8.360 nan 0.000 0.453 168 M N -0.161 119.500 119.600 0.102 0.000 2.191 168 M HA 0.025 4.518 4.480 0.020 0.000 0.262 168 M C 2.301 178.680 176.300 0.132 0.000 1.083 168 M CA 1.332 56.712 55.300 0.134 0.000 1.154 168 M CB -0.976 31.728 32.600 0.174 0.000 1.344 168 M HN 0.080 nan 8.290 nan 0.000 0.431 169 K N 0.241 120.659 120.400 0.030 0.000 2.160 169 K HA -0.188 4.144 4.320 0.020 0.000 0.206 169 K C 2.133 178.649 176.600 -0.141 0.000 1.047 169 K CA 1.442 57.511 56.287 -0.363 0.000 0.930 169 K CB 0.008 32.032 32.500 -0.794 0.000 0.720 169 K HN 0.144 nan 8.250 nan 0.000 0.450 170 R N 0.108 120.600 120.500 -0.013 0.000 2.115 170 R HA -0.116 4.236 4.340 0.020 0.000 0.230 170 R C 2.257 178.657 176.300 0.166 0.000 1.111 170 R CA 1.010 57.158 56.100 0.080 0.000 0.976 170 R CB -0.153 30.214 30.300 0.111 0.000 0.870 170 R HN 0.182 nan 8.270 nan 0.000 0.445 171 L N 0.145 121.459 121.223 0.151 0.000 2.005 171 L HA -0.112 4.240 4.340 0.020 0.000 0.207 171 L C 1.999 178.912 176.870 0.071 0.000 1.072 171 L CA 1.552 56.456 54.840 0.107 0.000 0.744 171 L CB -0.610 41.379 42.059 -0.116 0.000 0.895 171 L HN -0.105 nan 8.230 nan 0.000 0.433 172 V N -0.007 119.883 119.914 -0.040 0.000 2.380 172 V HA -0.333 3.799 4.120 0.020 0.000 0.251 172 V C 2.561 178.790 176.094 0.225 0.000 1.063 172 V CA 2.208 64.448 62.300 -0.100 0.000 1.055 172 V CB -0.528 31.234 31.823 -0.101 0.000 0.657 172 V HN 0.480 nan 8.190 nan 0.000 0.455 173 L N -1.047 120.287 121.223 0.185 0.000 2.217 173 L HA -0.135 4.217 4.340 0.020 0.000 0.211 173 L C 2.485 179.531 176.870 0.293 0.000 1.107 173 L CA 1.450 56.425 54.840 0.226 0.000 0.783 173 L CB -0.750 41.398 42.059 0.150 0.000 0.919 173 L HN 0.439 nan 8.230 nan 0.000 0.442 174 H N 0.704 119.892 119.070 0.197 0.000 2.299 174 H HA -0.107 4.462 4.556 0.021 0.000 0.302 174 H C 2.091 177.578 175.328 0.264 0.000 1.078 174 H CA 1.722 57.903 56.048 0.223 0.000 1.323 174 H CB -0.112 29.789 29.762 0.230 0.000 1.381 174 H HN 0.124 nan 8.280 nan 0.000 0.498 175 L N -0.390 120.932 121.223 0.164 0.000 2.027 175 L HA -0.132 4.220 4.340 0.020 0.000 0.206 175 L C 2.719 179.771 176.870 0.303 0.000 1.074 175 L CA 0.950 55.931 54.840 0.235 0.000 0.745 175 L CB -0.542 41.852 42.059 0.557 0.000 0.898 175 L HN 0.259 nan 8.230 nan 0.000 0.433 176 L N 0.111 121.585 121.223 0.418 0.000 1.970 176 L HA -0.294 4.058 4.340 0.020 0.000 0.212 176 L C 2.286 179.270 176.870 0.190 0.000 1.071 176 L CA 1.952 56.962 54.840 0.283 0.000 0.751 176 L CB -0.645 41.618 42.059 0.340 0.000 0.889 176 L HN 0.351 nan 8.230 nan 0.000 0.432 177 D N -0.538 119.982 120.400 0.199 0.000 2.322 177 D HA -0.286 4.366 4.640 0.020 0.000 0.210 177 D C 2.101 178.483 176.300 0.138 0.000 0.983 177 D CA 1.112 55.211 54.000 0.165 0.000 0.902 177 D CB 0.055 40.975 40.800 0.199 0.000 0.905 177 D HN 0.243 nan 8.370 nan 0.000 0.483 178 M N -1.965 117.709 119.600 0.124 0.000 2.510 178 M HA 0.184 4.676 4.480 0.020 0.000 0.256 178 M C 1.292 177.645 176.300 0.090 0.000 1.132 178 M CA 1.245 56.608 55.300 0.105 0.000 1.105 178 M CB 0.659 33.315 32.600 0.093 0.000 1.375 178 M HN 0.232 nan 8.290 nan 0.000 0.477 179 G N -0.341 108.520 108.800 0.101 0.000 2.901 179 G HA2 -0.127 3.845 3.960 0.020 0.000 0.194 179 G HA3 -0.127 3.845 3.960 0.020 0.000 0.194 179 G C -0.124 174.830 174.900 0.091 0.000 1.020 179 G CA -0.171 44.987 45.100 0.097 0.000 0.787 179 G HN 0.186 nan 8.290 nan 0.000 0.477 180 V N 3.110 123.063 119.914 0.065 0.000 2.583 180 V HA 0.058 4.190 4.120 0.020 0.000 0.302 180 V C 1.241 177.270 176.094 -0.109 0.000 1.033 180 V CA 1.343 63.632 62.300 -0.017 0.000 1.194 180 V CB 0.859 32.689 31.823 0.013 0.000 0.879 180 V HN 0.410 nan 8.190 nan 0.000 0.482 181 D N 3.437 123.779 120.400 -0.097 0.000 2.277 181 D HA 0.138 4.790 4.640 0.020 0.000 0.208 181 D C 0.829 176.973 176.300 -0.261 0.000 0.962 181 D CA 1.316 55.243 54.000 -0.123 0.000 0.865 181 D CB 0.767 41.544 40.800 -0.037 0.000 0.939 181 D HN 0.756 nan 8.370 nan 0.000 0.510 182 G N -0.559 107.996 108.800 -0.408 0.000 2.506 182 G HA2 0.443 4.415 3.960 0.020 0.000 0.292 182 G HA3 0.443 4.415 3.960 0.020 0.000 0.292 182 G C -1.836 172.665 174.900 -0.665 0.000 1.425 182 G CA -0.837 43.993 45.100 -0.450 0.000 0.788 182 G HN -0.059 nan 8.290 nan 0.000 0.490 183 F N -0.478 119.550 119.950 0.131 0.000 2.603 183 F HA 0.775 5.313 4.527 0.018 0.000 0.317 183 F C 0.304 175.935 175.800 -0.282 0.000 1.066 183 F CA -1.116 56.790 58.000 -0.157 0.000 0.941 183 F CB 2.387 41.065 39.000 -0.537 0.000 1.291 183 F HN 0.334 nan 8.300 nan 0.000 0.472 184 R N 2.380 122.747 120.500 -0.222 0.000 2.363 184 R HA 0.319 4.671 4.340 0.020 0.000 0.297 184 R C -1.761 174.375 176.300 -0.274 0.000 1.208 184 R CA -0.569 55.292 56.100 -0.398 0.000 1.121 184 R CB -0.235 29.503 30.300 -0.937 0.000 1.124 184 R HN 0.537 nan 8.270 nan 0.000 0.561 185 F N 3.198 123.089 119.950 -0.098 0.000 2.504 185 F HA 0.007 4.545 4.527 0.018 0.000 0.365 185 F C 1.422 177.201 175.800 -0.035 0.000 1.140 185 F CA 0.486 58.469 58.000 -0.029 0.000 1.077 185 F CB 0.194 39.109 39.000 -0.142 0.000 1.106 185 F HN 0.290 nan 8.300 nan 0.000 0.578 186 D N 4.080 124.604 120.400 0.207 0.000 2.371 186 D HA 0.239 4.891 4.640 0.020 0.000 0.256 186 D C 0.744 177.192 176.300 0.245 0.000 1.193 186 D CA 0.790 54.932 54.000 0.236 0.000 0.881 186 D CB 0.797 41.831 40.800 0.389 0.000 1.143 186 D HN 0.839 nan 8.370 nan 0.000 0.473 187 A N 3.060 125.992 122.820 0.186 0.000 2.952 187 A HA -0.227 4.105 4.320 0.020 0.000 0.252 187 A C 1.734 179.460 177.584 0.238 0.000 1.323 187 A CA 1.202 53.384 52.037 0.242 0.000 0.957 187 A CB -2.112 17.051 19.000 0.272 0.000 1.130 187 A HN 0.987 nan 8.150 nan 0.000 0.799 188 A N -0.205 122.721 122.820 0.177 0.000 2.104 188 A HA -0.237 4.095 4.320 0.020 0.000 0.223 188 A C 1.871 179.568 177.584 0.188 0.000 1.164 188 A CA 2.514 54.688 52.037 0.230 0.000 0.659 188 A CB -0.486 18.345 19.000 -0.282 0.000 0.808 188 A HN 1.010 nan 8.150 nan 0.000 0.465 189 K N -1.126 119.241 120.400 -0.055 0.000 2.288 189 K HA -0.131 4.201 4.320 0.020 0.000 0.201 189 K C 0.548 176.950 176.600 -0.331 0.000 1.048 189 K CA 1.228 57.347 56.287 -0.280 0.000 0.956 189 K CB -0.138 32.088 32.500 -0.457 0.000 0.746 189 K HN 0.721 nan 8.250 nan 0.000 0.461 190 H N -0.333 118.815 119.070 0.130 0.000 2.469 190 H HA 0.124 4.692 4.556 0.020 0.000 0.286 190 H C 1.042 176.512 175.328 0.237 0.000 1.106 190 H CA -0.195 55.944 56.048 0.152 0.000 1.055 190 H CB 0.659 30.460 29.762 0.065 0.000 1.618 190 H HN 0.171 nan 8.280 nan 0.000 0.559 191 M N 0.160 119.850 119.600 0.150 0.000 2.213 191 M HA -0.039 4.453 4.480 0.020 0.000 0.263 191 M C 0.694 176.868 176.300 -0.209 0.000 1.062 191 M CA 1.311 56.474 55.300 -0.228 0.000 1.105 191 M CB -0.135 31.875 32.600 -0.983 0.000 1.385 191 M HN 0.106 nan 8.290 nan 0.000 0.417 192 R N -0.177 120.282 120.500 -0.067 0.000 2.808 192 R HA 0.238 4.590 4.340 0.020 0.000 0.272 192 R C 0.229 176.571 176.300 0.071 0.000 0.995 192 R CA -0.620 55.478 56.100 -0.003 0.000 0.917 192 R CB 0.534 30.831 30.300 -0.004 0.000 1.217 192 R HN 0.021 nan 8.270 nan 0.000 0.471 193 D N 0.692 121.136 120.400 0.073 0.000 2.350 193 D HA -0.067 4.585 4.640 0.020 0.000 0.216 193 D C 0.412 176.762 176.300 0.084 0.000 0.968 193 D CA 1.404 55.455 54.000 0.085 0.000 0.894 193 D CB 0.453 41.301 40.800 0.079 0.000 0.909 193 D HN 0.535 nan 8.370 nan 0.000 0.520 194 T N -2.186 112.417 114.554 0.082 0.000 2.893 194 T HA 0.274 4.636 4.350 0.020 0.000 0.293 194 T C 1.056 175.812 174.700 0.093 0.000 1.027 194 T CA -0.931 61.216 62.100 0.078 0.000 0.988 194 T CB 2.254 71.160 68.868 0.064 0.000 1.043 194 T HN -0.177 nan 8.240 nan 0.000 0.461 195 I N 2.038 122.664 120.570 0.094 0.000 2.143 195 I HA -0.206 3.976 4.170 0.020 0.000 0.245 195 I C 1.853 178.022 176.117 0.088 0.000 1.068 195 I CA 2.068 63.437 61.300 0.115 0.000 1.326 195 I CB -0.545 37.510 38.000 0.093 0.000 1.028 195 I HN 0.827 nan 8.210 nan 0.000 0.412 196 E N 0.526 120.758 120.200 0.053 0.000 2.077 196 E HA -0.225 4.137 4.350 0.020 0.000 0.193 196 E C 2.247 178.877 176.600 0.049 0.000 0.989 196 E CA 1.635 58.052 56.400 0.028 0.000 0.800 196 E CB -0.511 29.204 29.700 0.024 0.000 0.746 196 E HN 0.686 nan 8.360 nan 0.000 0.452 197 Q N 0.017 119.861 119.800 0.074 0.000 2.124 197 Q HA -0.139 4.213 4.340 0.020 0.000 0.202 197 Q C 1.862 177.943 176.000 0.134 0.000 0.977 197 Q CA 1.248 57.107 55.803 0.094 0.000 0.850 197 Q CB -0.161 28.627 28.738 0.083 0.000 0.901 197 Q HN 0.230 nan 8.270 nan 0.000 0.429 198 N N -0.447 118.349 118.700 0.161 0.000 2.171 198 N HA -0.130 4.622 4.740 0.020 0.000 0.184 198 N C 1.625 177.347 175.510 0.354 0.000 1.021 198 N CA 0.966 54.172 53.050 0.260 0.000 0.854 198 N CB 0.197 38.910 38.487 0.376 0.000 0.994 198 N HN -0.018 nan 8.380 nan 0.000 0.426 199 V N 1.067 121.090 119.914 0.183 0.000 2.255 199 V HA -0.232 3.900 4.120 0.020 0.000 0.247 199 V C 2.453 178.562 176.094 0.024 0.000 1.051 199 V CA 1.547 63.858 62.300 0.018 0.000 1.018 199 V CB -0.577 31.140 31.823 -0.175 0.000 0.641 199 V HN 0.321 nan 8.190 nan 0.000 0.445 200 R N -0.623 119.868 120.500 -0.014 0.000 2.081 200 R HA -0.133 4.219 4.340 0.020 0.000 0.235 200 R C 2.171 178.415 176.300 -0.092 0.000 1.131 200 R CA 1.781 57.801 56.100 -0.134 0.000 0.960 200 R CB -1.169 29.102 30.300 -0.048 0.000 0.856 200 R HN 0.592 nan 8.270 nan 0.000 0.436 201 F N 0.100 120.023 119.950 -0.045 0.000 2.043 201 F HA -0.279 4.260 4.527 0.020 0.000 0.297 201 F C 1.995 177.714 175.800 -0.136 0.000 1.121 201 F CA 1.682 59.626 58.000 -0.093 0.000 1.199 201 F CB -0.673 38.117 39.000 -0.350 0.000 0.968 201 F HN -0.011 nan 8.300 nan 0.000 0.478 202 W N 1.064 122.329 121.300 -0.059 0.000 2.374 202 W HA -0.148 4.524 4.660 0.019 0.000 0.288 202 W C 2.670 178.976 176.519 -0.355 0.000 1.218 202 W CA 1.363 58.536 57.345 -0.287 0.000 1.245 202 W CB -0.426 28.846 29.460 -0.313 0.000 1.126 202 W HN 0.030 nan 8.180 nan 0.000 0.545 203 K N 0.145 120.464 120.400 -0.135 0.000 1.991 203 K HA -0.259 4.073 4.320 0.020 0.000 0.212 203 K C 1.704 178.156 176.600 -0.246 0.000 1.049 203 K CA 2.043 58.175 56.287 -0.257 0.000 0.932 203 K CB -0.876 31.373 32.500 -0.417 0.000 0.717 203 K HN 0.194 nan 8.250 nan 0.000 0.441 204 Y N -0.557 119.672 120.300 -0.118 0.000 2.133 204 Y HA -0.187 4.375 4.550 0.020 0.000 0.287 204 Y C 2.307 178.226 175.900 0.033 0.000 1.134 204 Y CA 1.177 59.233 58.100 -0.073 0.000 1.133 204 Y CB -0.520 37.822 38.460 -0.195 0.000 0.987 204 Y HN 0.075 nan 8.280 nan 0.000 0.502 205 F N 0.578 120.502 119.950 -0.044 0.000 2.147 205 F HA -0.256 4.285 4.527 0.022 0.000 0.301 205 F C 1.478 177.157 175.800 -0.201 0.000 1.084 205 F CA 1.632 59.455 58.000 -0.295 0.000 1.268 205 F CB -0.256 38.167 39.000 -0.961 0.000 1.009 205 F HN -0.046 nan 8.300 nan 0.000 0.486 206 L N -0.791 120.365 121.223 -0.111 0.000 2.640 206 L HA 0.077 4.429 4.340 0.020 0.000 0.230 206 L C 2.157 179.024 176.870 -0.005 0.000 1.123 206 L CA 0.472 55.241 54.840 -0.117 0.000 0.900 206 L CB -0.788 41.181 42.059 -0.151 0.000 1.146 206 L HN 0.149 nan 8.230 nan 0.000 0.484 207 S N 0.588 116.281 115.700 -0.011 0.000 2.433 207 S HA -0.313 4.169 4.470 0.020 0.000 0.270 207 S C 0.907 175.537 174.600 0.050 0.000 1.068 207 S CA 1.845 60.061 58.200 0.026 0.000 1.375 207 S CB -0.566 62.670 63.200 0.060 0.000 1.255 207 S HN 0.425 nan 8.310 nan 0.000 0.442 208 D N 1.999 122.428 120.400 0.049 0.000 3.139 208 D HA 0.505 5.157 4.640 0.020 0.000 0.268 208 D C -0.889 175.472 176.300 0.102 0.000 1.322 208 D CA 0.073 54.113 54.000 0.066 0.000 0.940 208 D CB 0.016 40.846 40.800 0.050 0.000 1.050 208 D HN 0.334 nan 8.370 nan 0.000 0.503 209 L N 0.764 122.093 121.223 0.177 0.000 2.409 209 L HA 0.387 4.739 4.340 0.020 0.000 0.272 209 L C 0.017 177.106 176.870 0.364 0.000 0.980 209 L CA -0.672 54.355 54.840 0.311 0.000 0.826 209 L CB 2.716 45.020 42.059 0.410 0.000 1.268 209 L HN -0.237 nan 8.230 nan 0.000 0.407 210 K N 1.629 122.146 120.400 0.194 0.000 2.208 210 K HA 0.903 5.235 4.320 0.020 0.000 0.247 210 K C -0.298 176.166 176.600 -0.227 0.000 0.953 210 K CA -0.150 56.128 56.287 -0.015 0.000 0.837 210 K CB 2.090 34.586 32.500 -0.006 0.000 1.131 210 K HN 0.752 nan 8.250 nan 0.000 0.431 211 G N 1.573 110.097 108.800 -0.460 0.000 2.340 211 G HA2 0.002 3.974 3.960 0.020 0.000 0.527 211 G HA3 0.002 3.974 3.960 0.020 0.000 0.527 211 G C -1.086 173.387 174.900 -0.712 0.000 1.381 211 G CA -1.065 43.730 45.100 -0.508 0.000 1.001 211 G HN 0.575 nan 8.290 nan 0.000 0.626 212 I N 0.699 121.024 120.570 -0.409 0.000 2.664 212 I HA 0.200 4.382 4.170 0.020 0.000 0.284 212 I C -0.055 176.028 176.117 -0.057 0.000 1.154 212 I CA 0.737 61.858 61.300 -0.299 0.000 1.402 212 I CB -0.065 37.597 38.000 -0.563 0.000 1.395 212 I HN 0.284 nan 8.210 nan 0.000 0.545 213 F N 7.488 127.654 119.950 0.359 0.000 2.366 213 F HA 0.414 4.952 4.527 0.018 0.000 0.366 213 F C -0.013 175.984 175.800 0.327 0.000 1.096 213 F CA -0.771 57.519 58.000 0.484 0.000 1.060 213 F CB 1.166 40.544 39.000 0.630 0.000 1.282 213 F HN 0.301 nan 8.300 nan 0.000 0.450 214 L N 3.754 125.139 121.223 0.270 0.000 2.282 214 L HA 0.751 5.103 4.340 0.020 0.000 0.288 214 L C -0.306 176.379 176.870 -0.308 0.000 1.033 214 L CA -0.393 54.411 54.840 -0.060 0.000 0.807 214 L CB 1.315 43.238 42.059 -0.227 0.000 1.209 214 L HN 0.657 nan 8.230 nan 0.000 0.423 215 A N 4.017 126.470 122.820 -0.612 0.000 2.337 215 A HA 0.499 4.831 4.320 0.020 0.000 0.331 215 A C -0.698 176.616 177.584 -0.449 0.000 1.137 215 A CA -0.559 50.945 52.037 -0.889 0.000 0.807 215 A CB 1.361 19.217 19.000 -1.906 0.000 1.250 215 A HN 0.724 nan 8.150 nan 0.000 0.468 216 E N 1.855 121.880 120.200 -0.292 0.000 2.183 216 E HA 0.495 4.857 4.350 0.020 0.000 0.250 216 E C -1.623 174.968 176.600 -0.016 0.000 0.901 216 E CA -0.168 56.212 56.400 -0.035 0.000 0.741 216 E CB 0.357 30.093 29.700 0.059 0.000 1.182 216 E HN 0.528 nan 8.360 nan 0.000 0.425 217 I N 4.793 125.371 120.570 0.013 0.000 2.697 217 I HA 0.154 4.336 4.170 0.020 0.000 0.279 217 I C -0.451 175.684 176.117 0.030 0.000 1.171 217 I CA -0.660 60.596 61.300 -0.073 0.000 1.135 217 I CB 0.453 38.325 38.000 -0.212 0.000 1.445 217 I HN 0.527 nan 8.210 nan 0.000 0.541 218 W N 6.911 127.994 121.300 -0.361 0.000 2.688 218 W HA 0.472 5.144 4.660 0.020 0.000 0.402 218 W C 0.016 176.293 176.519 -0.403 0.000 1.188 218 W CA -0.346 56.534 57.345 -0.776 0.000 1.561 218 W CB -0.106 28.696 29.460 -1.097 0.000 1.653 218 W HN 0.471 nan 8.180 nan 0.000 0.442 219 A N 2.736 125.620 122.820 0.107 0.000 2.524 219 A HA 0.634 4.966 4.320 0.020 0.000 0.303 219 A C -0.464 177.181 177.584 0.103 0.000 1.195 219 A CA -0.283 51.791 52.037 0.063 0.000 0.651 219 A CB -0.007 19.003 19.000 0.018 0.000 1.323 219 A HN 0.343 nan 8.150 nan 0.000 0.479 220 E N -0.451 119.792 120.200 0.071 0.000 2.384 220 E HA 0.478 4.840 4.350 0.020 0.000 0.266 220 E C 1.205 177.863 176.600 0.096 0.000 1.012 220 E CA 0.462 56.908 56.400 0.077 0.000 0.901 220 E CB 0.264 29.999 29.700 0.058 0.000 0.967 220 E HN 2.178 nan 8.360 nan 0.000 0.435 221 A N 2.584 125.465 122.820 0.103 0.000 1.915 221 A HA -0.170 4.162 4.320 0.020 0.000 0.220 221 A C 2.618 180.270 177.584 0.113 0.000 1.198 221 A CA 3.813 55.919 52.037 0.116 0.000 0.647 221 A CB -1.206 17.857 19.000 0.105 0.000 0.825 221 A HN 1.461 nan 8.150 nan 0.000 0.456 222 R N -0.652 119.903 120.500 0.093 0.000 2.113 222 R HA -0.200 4.152 4.340 0.020 0.000 0.244 222 R C 2.302 178.658 176.300 0.093 0.000 1.142 222 R CA 2.565 58.717 56.100 0.085 0.000 0.953 222 R CB -1.318 29.023 30.300 0.067 0.000 0.860 222 R HN 0.831 nan 8.270 nan 0.000 0.438 223 M N 0.090 119.750 119.600 0.101 0.000 2.123 223 M HA -0.081 4.411 4.480 0.020 0.000 0.263 223 M C 2.207 178.621 176.300 0.191 0.000 1.069 223 M CA 1.961 57.343 55.300 0.137 0.000 1.133 223 M CB -0.052 32.628 32.600 0.134 0.000 1.356 223 M HN 0.174 nan 8.290 nan 0.000 0.415 224 V N 1.697 121.690 119.914 0.131 0.000 2.527 224 V HA -0.341 3.791 4.120 0.020 0.000 0.255 224 V C 1.826 177.901 176.094 -0.032 0.000 1.081 224 V CA 2.214 64.553 62.300 0.065 0.000 1.092 224 V CB -1.272 30.586 31.823 0.059 0.000 0.673 224 V HN 0.565 nan 8.190 nan 0.000 0.470 225 D N -0.121 120.310 120.400 0.051 0.000 2.097 225 D HA -0.166 4.486 4.640 0.020 0.000 0.197 225 D C 2.109 178.411 176.300 0.003 0.000 0.984 225 D CA 1.437 55.476 54.000 0.066 0.000 0.826 225 D CB -0.132 40.767 40.800 0.166 0.000 0.973 225 D HN 0.595 nan 8.370 nan 0.000 0.460 226 E N 0.263 120.465 120.200 0.003 0.000 2.130 226 E HA -0.199 4.163 4.350 0.020 0.000 0.196 226 E C 2.017 178.499 176.600 -0.197 0.000 0.998 226 E CA 0.992 57.328 56.400 -0.106 0.000 0.806 226 E CB -0.172 29.427 29.700 -0.168 0.000 0.738 226 E HN 0.577 nan 8.360 nan 0.000 0.459 227 H N -0.623 118.425 119.070 -0.036 0.000 2.431 227 H HA 0.063 4.631 4.556 0.020 0.000 0.295 227 H C 2.294 177.565 175.328 -0.095 0.000 1.038 227 H CA 0.640 56.675 56.048 -0.021 0.000 1.360 227 H CB -0.277 29.539 29.762 0.091 0.000 1.433 227 H HN 0.229 nan 8.280 nan 0.000 0.536 228 G N 2.431 111.127 108.800 -0.173 0.000 2.863 228 G HA2 -0.438 3.534 3.960 0.020 0.000 0.248 228 G HA3 -0.438 3.534 3.960 0.020 0.000 0.248 228 G C 1.759 176.552 174.900 -0.178 0.000 1.155 228 G CA 2.098 46.764 45.100 -0.723 0.000 0.752 228 G HN 0.395 nan 8.290 nan 0.000 0.666 229 R N 0.331 120.852 120.500 0.035 0.000 2.112 229 R HA -0.084 4.268 4.340 0.020 0.000 0.242 229 R C 2.718 179.035 176.300 0.029 0.000 1.137 229 R CA 1.731 57.889 56.100 0.096 0.000 0.944 229 R CB -0.716 29.621 30.300 0.061 0.000 0.857 229 R HN 0.524 nan 8.270 nan 0.000 0.435 230 I N 0.003 120.540 120.570 -0.055 0.000 2.236 230 I HA -0.309 3.873 4.170 0.020 0.000 0.249 230 I C 1.907 177.911 176.117 -0.188 0.000 1.102 230 I CA 1.651 62.849 61.300 -0.170 0.000 1.365 230 I CB -0.352 37.454 38.000 -0.324 0.000 1.051 230 I HN 0.090 nan 8.210 nan 0.000 0.420 231 F N -0.258 119.701 119.950 0.015 0.000 2.243 231 F HA 0.198 4.736 4.527 0.020 0.000 0.287 231 F C 2.148 178.034 175.800 0.143 0.000 1.067 231 F CA 1.074 59.136 58.000 0.103 0.000 1.304 231 F CB -0.289 38.705 39.000 -0.010 0.000 1.087 231 F HN 0.156 nan 8.300 nan 0.000 0.513 232 G N -1.122 107.811 108.800 0.222 0.000 2.259 232 G HA2 -0.252 3.720 3.960 0.020 0.000 0.217 232 G HA3 -0.252 3.720 3.960 0.020 0.000 0.217 232 G C -0.394 174.319 174.900 -0.312 0.000 1.001 232 G CA -0.293 44.763 45.100 -0.073 0.000 0.627 232 G HN 0.278 nan 8.290 nan 0.000 0.501 233 Y N 0.698 121.109 120.300 0.186 0.000 2.333 233 Y HA 0.742 5.304 4.550 0.019 0.000 0.324 233 Y C -0.001 175.915 175.900 0.027 0.000 1.033 233 Y CA -0.975 57.184 58.100 0.099 0.000 1.224 233 Y CB 1.490 39.953 38.460 0.005 0.000 1.120 233 Y HN 0.033 nan 8.280 nan 0.000 0.457 234 M N 4.317 124.038 119.600 0.202 0.000 2.227 234 M HA 0.371 4.863 4.480 0.020 0.000 0.335 234 M C -0.553 175.774 176.300 0.045 0.000 1.053 234 M CA -0.883 54.430 55.300 0.021 0.000 0.973 234 M CB 1.727 34.264 32.600 -0.104 0.000 1.623 234 M HN 0.594 nan 8.290 nan 0.000 0.434 235 L N 3.394 124.575 121.223 -0.070 0.000 2.597 235 L HA 0.061 4.413 4.340 0.020 0.000 0.271 235 L C 0.940 177.762 176.870 -0.080 0.000 1.157 235 L CA 0.233 54.989 54.840 -0.139 0.000 0.928 235 L CB -0.324 41.509 42.059 -0.376 0.000 1.216 235 L HN 0.701 nan 8.230 nan 0.000 0.481 236 N N 3.121 121.808 118.700 -0.022 0.000 2.807 236 N HA 0.092 4.844 4.740 0.020 0.000 0.259 236 N C 0.785 176.223 175.510 -0.120 0.000 1.149 236 N CA -0.364 52.683 53.050 -0.006 0.000 1.042 236 N CB 0.306 38.787 38.487 -0.011 0.000 1.367 236 N HN 0.448 nan 8.380 nan 0.000 0.516 237 F N 0.643 120.581 119.950 -0.020 0.000 2.234 237 F HA -0.163 4.376 4.527 0.020 0.000 0.299 237 F C 2.294 178.037 175.800 -0.096 0.000 1.087 237 F CA 0.543 58.464 58.000 -0.131 0.000 1.340 237 F CB -0.160 38.652 39.000 -0.313 0.000 1.031 237 F HN 0.449 nan 8.300 nan 0.000 0.500 238 D N 0.480 120.977 120.400 0.161 0.000 2.212 238 D HA -0.196 4.456 4.640 0.020 0.000 0.197 238 D C 2.055 178.385 176.300 0.050 0.000 1.004 238 D CA 2.501 56.571 54.000 0.118 0.000 0.864 238 D CB -0.481 40.380 40.800 0.102 0.000 1.027 238 D HN 0.166 nan 8.370 nan 0.000 0.455 239 T N 0.075 114.614 114.554 -0.025 0.000 2.759 239 T HA -0.109 4.253 4.350 0.020 0.000 0.269 239 T C 2.228 176.813 174.700 -0.192 0.000 1.042 239 T CA 1.537 63.587 62.100 -0.083 0.000 1.140 239 T CB -0.405 68.404 68.868 -0.098 0.000 0.864 239 T HN 0.075 nan 8.240 nan 0.000 0.455 240 S N 0.375 115.856 115.700 -0.364 0.000 2.387 240 S HA -0.206 4.276 4.470 0.020 0.000 0.230 240 S C 1.826 176.194 174.600 -0.386 0.000 1.035 240 S CA 1.697 59.520 58.200 -0.628 0.000 1.014 240 S CB -0.378 61.903 63.200 -1.531 0.000 0.836 240 S HN 0.714 nan 8.310 nan 0.000 0.466 241 H N 0.181 119.100 119.070 -0.251 0.000 2.294 241 H HA 0.019 4.587 4.556 0.020 0.000 0.306 241 H C 2.254 177.522 175.328 -0.099 0.000 1.065 241 H CA 1.702 57.688 56.048 -0.103 0.000 1.343 241 H CB -0.737 29.062 29.762 0.061 0.000 1.396 241 H HN 0.333 nan 8.280 nan 0.000 0.506 242 C N 0.647 119.965 119.300 0.029 0.000 2.398 242 C HA -0.164 4.308 4.460 0.020 0.000 0.279 242 C C 2.841 177.771 174.990 -0.100 0.000 1.250 242 C CA 1.138 60.164 59.018 0.014 0.000 1.786 242 C CB -1.196 26.580 27.740 0.060 0.000 2.018 242 C HN 0.589 nan 8.230 nan 0.000 0.494 243 I N 0.518 120.982 120.570 -0.177 0.000 2.179 243 I HA -0.219 3.963 4.170 0.020 0.000 0.242 243 I C 2.529 178.503 176.117 -0.237 0.000 1.088 243 I CA 1.654 62.840 61.300 -0.190 0.000 1.357 243 I CB -0.512 37.356 38.000 -0.220 0.000 1.051 243 I HN 0.393 nan 8.210 nan 0.000 0.409 244 K N 0.506 120.641 120.400 -0.442 0.000 2.103 244 K HA -0.211 4.121 4.320 0.020 0.000 0.204 244 K C 2.053 178.315 176.600 -0.563 0.000 1.052 244 K CA 1.362 57.222 56.287 -0.711 0.000 0.945 244 K CB -0.136 31.458 32.500 -1.510 0.000 0.722 244 K HN 0.280 nan 8.250 nan 0.000 0.443 245 E N 0.968 120.927 120.200 -0.401 0.000 2.110 245 E HA -0.179 4.183 4.350 0.020 0.000 0.193 245 E C 1.868 178.656 176.600 0.312 0.000 0.988 245 E CA 1.124 57.678 56.400 0.257 0.000 0.804 245 E CB -0.015 29.814 29.700 0.214 0.000 0.745 245 E HN 0.301 nan 8.360 nan 0.000 0.458 246 A N 0.367 123.253 122.820 0.111 0.000 1.898 246 A HA -0.096 4.236 4.320 0.020 0.000 0.216 246 A C 2.404 180.050 177.584 0.102 0.000 1.181 246 A CA 1.327 53.419 52.037 0.091 0.000 0.620 246 A CB -0.581 18.435 19.000 0.028 0.000 0.819 246 A HN 0.231 nan 8.150 nan 0.000 0.442 247 V N -1.981 117.983 119.914 0.083 0.000 2.427 247 V HA -0.224 3.908 4.120 0.020 0.000 0.248 247 V C 2.134 178.347 176.094 0.197 0.000 1.051 247 V CA 1.832 64.175 62.300 0.072 0.000 1.048 247 V CB -0.768 31.033 31.823 -0.037 0.000 0.666 247 V HN 0.872 nan 8.190 nan 0.000 0.456 248 W N 1.593 122.998 121.300 0.175 0.000 2.413 248 W HA -0.103 4.569 4.660 0.020 0.000 0.315 248 W C 2.060 178.693 176.519 0.190 0.000 1.186 248 W CA 1.257 58.790 57.345 0.313 0.000 1.326 248 W CB -0.171 29.624 29.460 0.557 0.000 1.153 248 W HN 0.013 nan 8.180 nan 0.000 0.489 249 K N 1.229 121.626 120.400 -0.006 0.000 2.591 249 K HA -0.040 4.292 4.320 0.020 0.000 0.197 249 K C 0.194 176.743 176.600 -0.085 0.000 1.026 249 K CA 0.600 56.733 56.287 -0.258 0.000 1.127 249 K CB -0.393 32.016 32.500 -0.151 0.000 0.871 249 K HN 0.161 nan 8.250 nan 0.000 0.507 250 E N 1.086 121.287 120.200 0.001 0.000 2.325 250 E HA -0.284 4.078 4.350 0.020 0.000 0.232 250 E C -0.507 176.115 176.600 0.037 0.000 1.276 250 E CA 0.521 56.950 56.400 0.049 0.000 0.717 250 E CB -1.431 28.302 29.700 0.056 0.000 1.192 250 E HN 0.383 nan 8.360 nan 0.000 0.380 251 N N 0.022 118.740 118.700 0.031 0.000 2.371 251 N HA 0.090 4.842 4.740 0.020 0.000 0.291 251 N C 0.858 176.378 175.510 0.017 0.000 1.053 251 N CA 0.418 53.478 53.050 0.017 0.000 0.870 251 N CB 1.593 40.081 38.487 0.001 0.000 1.503 251 N HN 0.019 nan 8.380 nan 0.000 0.485 252 T N 0.714 115.267 114.554 -0.003 0.000 2.915 252 T HA -0.104 4.258 4.350 0.020 0.000 0.269 252 T C 1.788 176.466 174.700 -0.036 0.000 1.071 252 T CA 0.749 62.840 62.100 -0.015 0.000 1.132 252 T CB 0.224 69.065 68.868 -0.044 0.000 0.878 252 T HN 0.612 nan 8.240 nan 0.000 0.479 253 R N 1.363 121.837 120.500 -0.044 0.000 2.249 253 R HA -0.233 4.119 4.340 0.020 0.000 0.229 253 R C 2.509 178.792 176.300 -0.028 0.000 1.104 253 R CA 3.182 59.253 56.100 -0.048 0.000 0.876 253 R CB -1.208 29.076 30.300 -0.026 0.000 0.871 253 R HN 0.458 nan 8.270 nan 0.000 0.426 254 V N -0.265 119.657 119.914 0.013 0.000 2.439 254 V HA -0.237 3.895 4.120 0.020 0.000 0.253 254 V C 2.287 178.400 176.094 0.033 0.000 1.074 254 V CA 2.090 64.414 62.300 0.041 0.000 1.076 254 V CB -1.023 30.854 31.823 0.090 0.000 0.664 254 V HN 0.472 nan 8.190 nan 0.000 0.461 255 L N 0.094 121.329 121.223 0.021 0.000 2.109 255 L HA 0.073 4.425 4.340 0.020 0.000 0.207 255 L C 2.288 179.176 176.870 0.031 0.000 1.086 255 L CA 1.693 56.547 54.840 0.023 0.000 0.760 255 L CB -0.620 41.451 42.059 0.021 0.000 0.910 255 L HN 0.297 nan 8.230 nan 0.000 0.437 256 I N -0.476 120.077 120.570 -0.029 0.000 2.163 256 I HA -0.271 3.911 4.170 0.020 0.000 0.240 256 I C 2.381 178.448 176.117 -0.083 0.000 1.081 256 I CA 1.381 62.593 61.300 -0.147 0.000 1.353 256 I CB -0.306 37.480 38.000 -0.357 0.000 1.054 256 I HN 0.309 nan 8.210 nan 0.000 0.407 257 E N 0.190 120.355 120.200 -0.059 0.000 2.085 257 E HA -0.244 4.118 4.350 0.020 0.000 0.194 257 E C 2.252 178.865 176.600 0.022 0.000 0.994 257 E CA 1.716 58.104 56.400 -0.019 0.000 0.801 257 E CB -0.169 29.527 29.700 -0.007 0.000 0.743 257 E HN 0.314 nan 8.360 nan 0.000 0.453 258 S N 0.153 115.873 115.700 0.033 0.000 2.406 258 S HA -0.068 4.414 4.470 0.020 0.000 0.228 258 S C 1.935 176.559 174.600 0.041 0.000 1.020 258 S CA 0.449 58.675 58.200 0.043 0.000 0.965 258 S CB -0.103 63.123 63.200 0.045 0.000 0.798 258 S HN 0.161 nan 8.310 nan 0.000 0.488 259 I N 1.226 121.832 120.570 0.060 0.000 2.163 259 I HA -0.159 4.023 4.170 0.020 0.000 0.240 259 I C 2.579 178.735 176.117 0.064 0.000 1.081 259 I CA 1.593 62.930 61.300 0.062 0.000 1.353 259 I CB -0.383 37.712 38.000 0.158 0.000 1.054 259 I HN 0.377 nan 8.210 nan 0.000 0.407 260 E N 0.346 120.624 120.200 0.129 0.000 2.077 260 E HA -0.264 4.098 4.350 0.020 0.000 0.193 260 E C 2.282 178.916 176.600 0.056 0.000 0.989 260 E CA 1.031 57.498 56.400 0.112 0.000 0.800 260 E CB -0.186 29.591 29.700 0.127 0.000 0.746 260 E HN 0.330 nan 8.360 nan 0.000 0.452 261 R N 0.652 121.183 120.500 0.051 0.000 2.062 261 R HA -0.064 4.288 4.340 0.020 0.000 0.231 261 R C 1.548 177.880 176.300 0.052 0.000 1.136 261 R CA 1.687 57.816 56.100 0.049 0.000 0.948 261 R CB -0.090 30.240 30.300 0.050 0.000 0.845 261 R HN 0.157 nan 8.270 nan 0.000 0.430 262 A N -0.285 122.563 122.820 0.046 0.000 2.470 262 A HA 0.297 4.629 4.320 0.020 0.000 0.251 262 A C 0.975 178.567 177.584 0.014 0.000 1.245 262 A CA -0.316 51.754 52.037 0.056 0.000 0.932 262 A CB 0.886 19.929 19.000 0.072 0.000 1.037 262 A HN 0.214 nan 8.150 nan 0.000 0.522 263 V N -0.617 119.279 119.914 -0.031 0.000 3.161 263 V HA 0.223 4.356 4.120 0.020 0.000 0.221 263 V C 0.836 176.851 176.094 -0.130 0.000 1.296 263 V CA -0.013 62.232 62.300 -0.092 0.000 1.306 263 V CB -0.428 31.330 31.823 -0.107 0.000 1.171 263 V HN 0.411 nan 8.190 nan 0.000 0.513 264 I N 2.668 123.176 120.570 -0.102 0.000 2.919 264 I HA 0.069 4.251 4.170 0.020 0.000 0.299 264 I C 0.913 176.968 176.117 -0.104 0.000 1.221 264 I CA 0.979 62.215 61.300 -0.106 0.000 1.424 264 I CB -0.282 37.683 38.000 -0.058 0.000 1.358 264 I HN 0.493 nan 8.210 nan 0.000 0.551 265 A N 5.559 128.302 122.820 -0.128 0.000 1.679 265 A HA -0.169 4.163 4.320 0.020 0.000 0.221 265 A C -0.208 177.286 177.584 -0.150 0.000 1.286 265 A CA 0.687 52.651 52.037 -0.120 0.000 0.693 265 A CB -0.750 18.209 19.000 -0.069 0.000 1.179 265 A HN 0.612 nan 8.150 nan 0.000 0.226 266 K N 1.626 121.879 120.400 -0.245 0.000 2.464 266 K HA 0.330 4.662 4.320 0.020 0.000 0.253 266 K C 0.078 176.493 176.600 -0.309 0.000 0.933 266 K CA -0.633 55.426 56.287 -0.380 0.000 0.801 266 K CB 1.558 33.530 32.500 -0.880 0.000 1.271 266 K HN 0.567 nan 8.250 nan 0.000 0.430 267 D N 1.422 121.763 120.400 -0.098 0.000 2.392 267 D HA -0.083 4.569 4.640 0.020 0.000 0.228 267 D C 0.464 176.817 176.300 0.089 0.000 1.003 267 D CA 1.117 55.138 54.000 0.035 0.000 0.917 267 D CB -0.189 40.689 40.800 0.131 0.000 0.890 267 D HN 0.470 nan 8.370 nan 0.000 0.532 268 Y N -2.303 117.969 120.300 -0.048 0.000 2.818 268 Y HA 0.537 5.099 4.550 0.020 0.000 0.322 268 Y C -1.257 174.584 175.900 -0.098 0.000 1.323 268 Y CA -1.537 56.514 58.100 -0.082 0.000 1.090 268 Y CB 0.846 39.289 38.460 -0.029 0.000 1.328 268 Y HN -0.341 nan 8.280 nan 0.000 0.482 269 L N 3.820 125.031 121.223 -0.020 0.000 2.277 269 L HA 0.434 4.786 4.340 0.020 0.000 0.284 269 L C -2.545 174.414 176.870 0.149 0.000 1.028 269 L CA -1.986 52.822 54.840 -0.053 0.000 0.835 269 L CB 1.747 43.747 42.059 -0.098 0.000 1.215 269 L HN 0.401 nan 8.230 nan 0.000 0.425 270 P HA 0.035 nan 4.420 nan 0.000 0.271 270 P C -0.397 176.972 177.300 0.115 0.000 1.233 270 P CA -0.129 63.069 63.100 0.162 0.000 0.764 270 P CB 1.409 33.147 31.700 0.063 0.000 0.825 271 V N 5.626 125.627 119.914 0.145 0.000 2.389 271 V HA 0.118 4.250 4.120 0.020 0.000 0.264 271 V C 0.578 176.736 176.094 0.107 0.000 1.049 271 V CA -0.297 62.089 62.300 0.142 0.000 0.932 271 V CB -0.105 31.817 31.823 0.165 0.000 1.011 271 V HN 0.511 nan 8.190 nan 0.000 0.475 272 N N 5.990 124.709 118.700 0.033 0.000 2.426 272 N HA 0.552 5.304 4.740 0.020 0.000 0.275 272 N C -0.622 174.861 175.510 -0.044 0.000 1.019 272 N CA -0.215 52.777 53.050 -0.098 0.000 0.941 272 N CB 1.923 40.310 38.487 -0.166 0.000 1.123 272 N HN 0.559 nan 8.380 nan 0.000 0.486 273 F N -1.923 117.930 119.950 -0.161 0.000 2.618 273 F HA 0.543 5.082 4.527 0.021 0.000 0.332 273 F C 1.679 177.407 175.800 -0.120 0.000 1.061 273 F CA -1.034 56.886 58.000 -0.132 0.000 0.974 273 F CB 0.189 39.113 39.000 -0.127 0.000 1.310 273 F HN 0.345 nan 8.300 nan 0.000 0.491 274 T N -1.836 112.802 114.554 0.139 0.000 2.732 274 T HA 0.292 4.655 4.350 0.020 0.000 0.261 274 T C 0.611 175.388 174.700 0.128 0.000 1.040 274 T CA 1.124 63.271 62.100 0.077 0.000 1.145 274 T CB -0.663 68.291 68.868 0.144 0.000 0.866 274 T HN 1.205 nan 8.240 nan 0.000 0.427 275 S N 0.758 116.655 115.700 0.330 0.000 2.669 275 S HA 0.549 5.031 4.470 0.020 0.000 0.266 275 S C -1.882 172.715 174.600 -0.004 0.000 1.149 275 S CA -0.575 57.791 58.200 0.276 0.000 0.842 275 S CB 1.209 64.502 63.200 0.155 0.000 1.160 275 S HN 0.922 nan 8.310 nan 0.000 0.487 276 N N -1.346 117.131 118.700 -0.373 0.000 3.243 276 N HA 0.354 5.106 4.740 0.020 0.000 0.280 276 N C 0.377 175.322 175.510 -0.942 0.000 1.545 276 N CA -0.280 52.182 53.050 -0.981 0.000 0.854 276 N CB -0.320 37.732 38.487 -0.726 0.000 1.612 276 N HN 0.867 nan 8.380 nan 0.000 0.577 277 H N -1.867 116.609 119.070 -0.989 0.000 2.545 277 H HA 0.129 4.697 4.556 0.020 0.000 0.282 277 H C -0.668 174.601 175.328 -0.099 0.000 1.020 277 H CA 0.841 56.666 56.048 -0.372 0.000 1.243 277 H CB -0.278 29.386 29.762 -0.163 0.000 1.377 277 H HN 0.530 nan 8.280 nan 0.000 0.581 278 D N 0.872 120.837 120.400 -0.724 0.000 2.342 278 D HA 0.161 4.813 4.640 0.020 0.000 0.221 278 D C 0.995 176.737 176.300 -0.931 0.000 1.101 278 D CA 0.172 53.740 54.000 -0.719 0.000 0.837 278 D CB 0.438 40.961 40.800 -0.462 0.000 0.938 278 D HN 0.605 nan 8.370 nan 0.000 0.508 279 M N -2.885 116.385 119.600 -0.549 0.000 2.880 279 M HA 0.429 4.921 4.480 0.020 0.000 0.269 279 M C -0.910 175.397 176.300 0.013 0.000 1.248 279 M CA -0.914 54.205 55.300 -0.302 0.000 0.821 279 M CB 1.543 34.098 32.600 -0.075 0.000 1.650 279 M HN -0.429 nan 8.290 nan 0.000 0.479 280 S N 0.860 116.595 115.700 0.059 0.000 2.572 280 S HA 0.359 4.841 4.470 0.020 0.000 0.279 280 S C -0.049 174.574 174.600 0.039 0.000 1.341 280 S CA -0.699 57.526 58.200 0.042 0.000 1.043 280 S CB 0.374 63.545 63.200 -0.048 0.000 0.887 280 S HN 0.501 nan 8.310 nan 0.000 0.516 281 R N 0.681 121.203 120.500 0.036 0.000 2.679 281 R HA 0.106 4.458 4.340 0.020 0.000 0.269 281 R C 1.500 177.819 176.300 0.031 0.000 1.076 281 R CA -0.589 55.560 56.100 0.082 0.000 1.160 281 R CB 0.074 30.416 30.300 0.070 0.000 1.054 281 R HN 0.517 nan 8.270 nan 0.000 0.507 282 L N 3.062 124.327 121.223 0.069 0.000 2.030 282 L HA -0.302 4.050 4.340 0.020 0.000 0.222 282 L C 1.999 178.901 176.870 0.054 0.000 1.082 282 L CA 2.603 57.476 54.840 0.055 0.000 0.785 282 L CB -0.789 41.333 42.059 0.105 0.000 0.895 282 L HN 0.867 nan 8.230 nan 0.000 0.439 283 A N -2.332 120.535 122.820 0.078 0.000 2.225 283 A HA -0.071 4.261 4.320 0.020 0.000 0.215 283 A C 1.906 179.488 177.584 -0.004 0.000 1.164 283 A CA 1.589 53.687 52.037 0.102 0.000 0.710 283 A CB -0.514 18.519 19.000 0.055 0.000 0.780 283 A HN 0.553 nan 8.150 nan 0.000 0.473 284 S N -1.424 114.202 115.700 -0.124 0.000 2.754 284 S HA 0.260 4.742 4.470 0.020 0.000 0.247 284 S C -0.149 174.263 174.600 -0.314 0.000 1.031 284 S CA -0.698 57.381 58.200 -0.200 0.000 1.014 284 S CB -0.304 62.762 63.200 -0.223 0.000 0.918 284 S HN 0.488 nan 8.310 nan 0.000 0.519 285 F N 4.597 124.125 119.950 -0.704 0.000 2.538 285 F HA 0.132 4.671 4.527 0.020 0.000 0.382 285 F C 0.496 175.766 175.800 -0.883 0.000 1.069 285 F CA 0.203 57.694 58.000 -0.848 0.000 1.138 285 F CB -0.097 38.202 39.000 -1.167 0.000 1.068 285 F HN 0.136 nan 8.300 nan 0.000 0.556 286 E N 4.480 123.957 120.200 -1.204 0.000 2.313 286 E HA -0.193 4.169 4.350 0.020 0.000 0.190 286 E C 0.752 177.046 176.600 -0.511 0.000 1.406 286 E CA 0.928 56.665 56.400 -1.104 0.000 0.668 286 E CB -1.653 26.824 29.700 -2.038 0.000 1.135 286 E HN 1.258 nan 8.360 nan 0.000 0.375 287 G N -0.462 108.141 108.800 -0.328 0.000 2.221 287 G HA2 0.006 3.978 3.960 0.020 0.000 0.265 287 G HA3 0.006 3.978 3.960 0.020 0.000 0.265 287 G C 0.735 175.574 174.900 -0.102 0.000 1.041 287 G CA 0.999 46.011 45.100 -0.146 0.000 0.807 287 G HN 1.666 nan 8.290 nan 0.000 0.502 288 G N -1.174 107.512 108.800 -0.189 0.000 2.967 288 G HA2 0.398 4.370 3.960 0.020 0.000 0.684 288 G HA3 0.398 4.370 3.960 0.020 0.000 0.684 288 G C -0.174 174.781 174.900 0.092 0.000 1.596 288 G CA 0.202 45.240 45.100 -0.104 0.000 1.102 288 G HN 2.097 nan 8.290 nan 0.000 0.596 289 F N -0.425 119.545 119.950 0.033 0.000 2.645 289 F HA 0.868 5.407 4.527 0.020 0.000 0.310 289 F C 0.159 175.959 175.800 0.001 0.000 1.102 289 F CA -2.062 55.969 58.000 0.050 0.000 0.952 289 F CB 0.885 39.964 39.000 0.131 0.000 1.326 289 F HN 1.342 nan 8.300 nan 0.000 0.456 290 S N 1.479 117.230 115.700 0.084 0.000 2.930 290 S HA -0.156 4.326 4.470 0.020 0.000 0.351 290 S C 1.479 175.986 174.600 -0.155 0.000 1.210 290 S CA 0.739 58.884 58.200 -0.093 0.000 0.993 290 S CB 0.039 63.106 63.200 -0.221 0.000 0.682 290 S HN 0.979 nan 8.310 nan 0.000 0.484 291 K N 3.168 123.512 120.400 -0.094 0.000 2.152 291 K HA -0.174 4.158 4.320 0.020 0.000 0.206 291 K C 1.908 178.410 176.600 -0.164 0.000 1.048 291 K CA 1.890 58.123 56.287 -0.090 0.000 0.933 291 K CB -0.191 32.282 32.500 -0.044 0.000 0.721 291 K HN 0.901 nan 8.250 nan 0.000 0.447 292 E N 0.094 120.175 120.200 -0.198 0.000 2.230 292 E HA -0.137 4.225 4.350 0.020 0.000 0.192 292 E C 1.482 177.875 176.600 -0.344 0.000 0.987 292 E CA 0.624 56.894 56.400 -0.216 0.000 0.841 292 E CB 0.061 29.675 29.700 -0.142 0.000 0.783 292 E HN 0.245 nan 8.360 nan 0.000 0.481 293 K N 0.730 120.824 120.400 -0.509 0.000 2.167 293 K HA 0.070 4.402 4.320 0.020 0.000 0.203 293 K C 2.149 178.342 176.600 -0.679 0.000 1.052 293 K CA 0.760 56.629 56.287 -0.697 0.000 0.956 293 K CB 0.014 31.928 32.500 -0.976 0.000 0.735 293 K HN 0.144 nan 8.250 nan 0.000 0.451 294 I N 1.544 121.797 120.570 -0.529 0.000 2.179 294 I HA -0.321 3.861 4.170 0.020 0.000 0.242 294 I C 2.042 178.039 176.117 -0.200 0.000 1.088 294 I CA 1.469 62.622 61.300 -0.244 0.000 1.357 294 I CB -0.222 37.737 38.000 -0.068 0.000 1.051 294 I HN 0.137 nan 8.210 nan 0.000 0.409 295 K N 0.379 120.599 120.400 -0.301 0.000 2.026 295 K HA -0.210 4.123 4.320 0.020 0.000 0.208 295 K C 2.092 178.572 176.600 -0.200 0.000 1.048 295 K CA 1.240 57.242 56.287 -0.474 0.000 0.929 295 K CB -0.424 31.535 32.500 -0.901 0.000 0.713 295 K HN 0.106 nan 8.250 nan 0.000 0.439 296 L N 1.528 122.641 121.223 -0.184 0.000 2.081 296 L HA -0.197 4.155 4.340 0.020 0.000 0.212 296 L C 1.882 178.654 176.870 -0.163 0.000 1.080 296 L CA 1.818 56.584 54.840 -0.122 0.000 0.754 296 L CB -0.534 41.464 42.059 -0.102 0.000 0.893 296 L HN 0.026 nan 8.230 nan 0.000 0.433 297 S N -0.693 114.905 115.700 -0.169 0.000 2.406 297 S HA -0.030 4.452 4.470 0.020 0.000 0.228 297 S C 1.953 176.499 174.600 -0.091 0.000 1.020 297 S CA 1.419 59.534 58.200 -0.141 0.000 0.965 297 S CB -0.303 62.842 63.200 -0.092 0.000 0.798 297 S HN 0.487 nan 8.310 nan 0.000 0.488 298 I N 1.189 121.751 120.570 -0.014 0.000 2.353 298 I HA -0.104 4.078 4.170 0.020 0.000 0.248 298 I C 2.298 178.453 176.117 0.063 0.000 1.119 298 I CA 0.671 62.050 61.300 0.130 0.000 1.417 298 I CB -0.240 37.914 38.000 0.258 0.000 1.078 298 I HN 0.192 nan 8.210 nan 0.000 0.421 299 S N 0.983 116.561 115.700 -0.204 0.000 2.356 299 S HA -0.111 4.371 4.470 0.020 0.000 0.223 299 S C 2.010 176.347 174.600 -0.439 0.000 1.032 299 S CA 1.279 59.035 58.200 -0.740 0.000 1.005 299 S CB -0.287 62.479 63.200 -0.723 0.000 0.867 299 S HN 0.321 nan 8.310 nan 0.000 0.449 300 I N 1.199 121.577 120.570 -0.321 0.000 2.163 300 I HA -0.184 3.998 4.170 0.020 0.000 0.243 300 I C 2.346 178.368 176.117 -0.158 0.000 1.085 300 I CA 0.802 61.889 61.300 -0.354 0.000 1.347 300 I CB -0.422 37.306 38.000 -0.453 0.000 1.044 300 I HN 0.229 nan 8.210 nan 0.000 0.408 301 L N 0.601 121.733 121.223 -0.153 0.000 2.042 301 L HA -0.192 4.160 4.340 0.020 0.000 0.210 301 L C 1.972 178.710 176.870 -0.221 0.000 1.076 301 L CA 2.041 56.764 54.840 -0.194 0.000 0.749 301 L CB -0.756 41.171 42.059 -0.220 0.000 0.893 301 L HN 0.075 nan 8.230 nan 0.000 0.432 302 F N -0.943 118.988 119.950 -0.032 0.000 2.797 302 F HA 0.064 4.603 4.527 0.020 0.000 0.302 302 F C 1.570 177.457 175.800 0.145 0.000 1.130 302 F CA 0.829 58.884 58.000 0.092 0.000 1.387 302 F CB -0.446 38.676 39.000 0.204 0.000 1.107 302 F HN 0.254 nan 8.300 nan 0.000 0.577 303 T N -1.754 112.906 114.554 0.177 0.000 3.293 303 T HA 0.496 4.858 4.350 0.020 0.000 0.276 303 T C -0.210 174.645 174.700 0.258 0.000 1.003 303 T CA -0.086 62.147 62.100 0.220 0.000 0.916 303 T CB -0.604 68.344 68.868 0.133 0.000 1.134 303 T HN -0.037 nan 8.240 nan 0.000 0.530 304 L N 1.780 123.070 121.223 0.112 0.000 2.422 304 L HA 0.582 4.934 4.340 0.020 0.000 0.264 304 L C -2.406 174.421 176.870 -0.071 0.000 0.984 304 L CA -2.696 52.145 54.840 0.003 0.000 0.819 304 L CB 2.947 44.980 42.059 -0.042 0.000 1.330 304 L HN -0.027 nan 8.230 nan 0.000 0.410 305 P HA 0.302 nan 4.420 nan 0.000 0.271 305 P C 0.073 177.306 177.300 -0.112 0.000 1.244 305 P CA 0.360 63.378 63.100 -0.135 0.000 0.793 305 P CB 0.898 32.497 31.700 -0.168 0.000 0.984 306 G N -1.361 107.384 108.800 -0.092 0.000 2.466 306 G HA2 -0.025 3.947 3.960 0.020 0.000 0.316 306 G HA3 -0.025 3.947 3.960 0.020 0.000 0.316 306 G C -1.478 173.417 174.900 -0.009 0.000 1.270 306 G CA -0.480 44.588 45.100 -0.053 0.000 0.982 306 G HN 0.478 nan 8.290 nan 0.000 0.506 307 V N 2.593 122.537 119.914 0.049 0.000 2.334 307 V HA 0.549 4.681 4.120 0.020 0.000 0.281 307 V C -1.776 174.353 176.094 0.058 0.000 1.016 307 V CA -1.066 61.295 62.300 0.101 0.000 0.832 307 V CB 1.718 33.667 31.823 0.210 0.000 0.999 307 V HN 0.695 nan 8.190 nan 0.000 0.439 308 P HA 0.210 nan 4.420 nan 0.000 0.276 308 P C -1.007 176.254 177.300 -0.066 0.000 1.243 308 P CA -0.137 62.812 63.100 -0.251 0.000 0.768 308 P CB 1.704 32.919 31.700 -0.808 0.000 0.856 309 L N 5.484 126.709 121.223 0.004 0.000 2.346 309 L HA 0.480 4.832 4.340 0.020 0.000 0.276 309 L C -1.091 175.852 176.870 0.122 0.000 1.006 309 L CA -0.895 54.005 54.840 0.100 0.000 0.817 309 L CB 2.347 44.520 42.059 0.189 0.000 1.272 309 L HN 0.072 nan 8.230 nan 0.000 0.421 310 V N 5.541 125.540 119.914 0.143 0.000 2.444 310 V HA 0.278 4.410 4.120 0.020 0.000 0.294 310 V C -0.291 175.781 176.094 -0.036 0.000 1.022 310 V CA -0.756 61.643 62.300 0.164 0.000 0.850 310 V CB 1.525 33.554 31.823 0.343 0.000 0.992 310 V HN 0.610 nan 8.190 nan 0.000 0.426 311 F N 7.528 127.369 119.950 -0.182 0.000 2.506 311 F HA 0.381 4.920 4.527 0.020 0.000 0.371 311 F C 0.360 175.918 175.800 -0.402 0.000 1.078 311 F CA -1.637 56.174 58.000 -0.315 0.000 1.195 311 F CB 0.033 38.917 39.000 -0.194 0.000 1.099 311 F HN 0.701 nan 8.300 nan 0.000 0.548 312 Y N 5.431 125.128 120.300 -1.004 0.000 2.996 312 Y HA 0.265 4.828 4.550 0.021 0.000 0.347 312 Y C 0.958 176.623 175.900 -0.392 0.000 1.276 312 Y CA -0.151 57.392 58.100 -0.928 0.000 1.601 312 Y CB -0.441 37.492 38.460 -0.878 0.000 1.193 312 Y HN 1.100 nan 8.280 nan 0.000 0.582 313 G N 3.111 111.923 108.800 0.020 0.000 2.258 313 G HA2 -0.333 3.639 3.960 0.020 0.000 0.233 313 G HA3 -0.333 3.639 3.960 0.020 0.000 0.233 313 G C 0.768 175.632 174.900 -0.061 0.000 1.006 313 G CA 0.263 45.378 45.100 0.026 0.000 0.620 313 G HN 0.615 nan 8.290 nan 0.000 0.511 314 D N 1.261 121.615 120.400 -0.077 0.000 2.264 314 D HA -0.010 4.642 4.640 0.020 0.000 0.208 314 D C 2.421 178.799 176.300 0.129 0.000 0.966 314 D CA 1.272 55.292 54.000 0.034 0.000 0.864 314 D CB -0.043 40.810 40.800 0.090 0.000 0.933 314 D HN 0.762 nan 8.370 nan 0.000 0.499 315 E N 0.420 120.750 120.200 0.217 0.000 2.482 315 E HA -0.086 4.276 4.350 0.020 0.000 0.196 315 E C 1.639 178.349 176.600 0.182 0.000 1.047 315 E CA 0.313 56.861 56.400 0.247 0.000 0.869 315 E CB -0.157 29.743 29.700 0.332 0.000 0.836 315 E HN 0.335 nan 8.360 nan 0.000 0.520 316 L N -0.400 120.889 121.223 0.111 0.000 2.701 316 L HA 0.319 4.671 4.340 0.020 0.000 0.238 316 L C 1.153 178.018 176.870 -0.008 0.000 1.106 316 L CA 0.258 55.109 54.840 0.018 0.000 0.898 316 L CB 0.312 42.298 42.059 -0.122 0.000 1.188 316 L HN 0.281 nan 8.230 nan 0.000 0.508 317 G N 1.267 110.073 108.800 0.010 0.000 2.182 317 G HA2 -0.298 3.674 3.960 0.020 0.000 0.248 317 G HA3 -0.298 3.674 3.960 0.020 0.000 0.248 317 G C 0.259 175.139 174.900 -0.033 0.000 1.042 317 G CA -0.130 44.975 45.100 0.008 0.000 0.775 317 G HN 0.207 nan 8.290 nan 0.000 0.501 318 M N 0.144 119.695 119.600 -0.081 0.000 2.248 318 M HA 0.131 4.623 4.480 0.020 0.000 0.343 318 M C 1.195 177.450 176.300 -0.074 0.000 1.243 318 M CA 0.983 56.215 55.300 -0.112 0.000 1.025 318 M CB 0.349 32.836 32.600 -0.188 0.000 1.759 318 M HN 0.194 nan 8.290 nan 0.000 0.452 319 K N 1.375 121.744 120.400 -0.051 0.000 2.107 319 K HA 0.694 5.026 4.320 0.020 0.000 0.251 319 K C 0.047 176.557 176.600 -0.150 0.000 1.012 319 K CA -0.429 55.812 56.287 -0.077 0.000 0.920 319 K CB 1.236 33.722 32.500 -0.023 0.000 1.033 319 K HN 0.875 nan 8.250 nan 0.000 0.478 320 G N 0.045 108.593 108.800 -0.420 0.000 2.219 320 G HA2 0.247 4.219 3.960 0.020 0.000 0.304 320 G HA3 0.247 4.219 3.960 0.020 0.000 0.304 320 G C -1.744 172.789 174.900 -0.613 0.000 1.712 320 G CA -0.767 43.952 45.100 -0.634 0.000 0.905 320 G HN 0.305 nan 8.290 nan 0.000 0.706 321 V N 3.208 122.607 119.914 -0.857 0.000 2.417 321 V HA 0.402 4.534 4.120 0.020 0.000 0.291 321 V C 0.052 176.121 176.094 -0.042 0.000 1.024 321 V CA -0.976 61.134 62.300 -0.316 0.000 0.861 321 V CB 1.342 33.023 31.823 -0.236 0.000 0.985 321 V HN 0.754 nan 8.190 nan 0.000 0.436 322 Y N 4.596 124.855 120.300 -0.069 0.000 2.712 322 Y HA 0.233 4.795 4.550 0.020 0.000 0.333 322 Y C 0.336 176.250 175.900 0.025 0.000 1.225 322 Y CA 0.893 58.991 58.100 -0.003 0.000 1.499 322 Y CB 0.292 38.746 38.460 -0.010 0.000 1.288 322 Y HN 0.687 nan 8.280 nan 0.000 0.575 323 Q N 4.214 123.614 119.800 -0.666 0.000 2.482 323 Q HA 0.452 4.804 4.340 0.020 0.000 0.286 323 Q C -1.715 173.986 176.000 -0.497 0.000 1.007 323 Q CA -1.115 54.452 55.803 -0.394 0.000 0.801 323 Q CB 2.127 30.783 28.738 -0.136 0.000 1.455 323 Q HN 0.697 nan 8.270 nan 0.000 0.398 324 K N 1.323 121.592 120.400 -0.219 0.000 2.426 324 K HA 0.440 4.772 4.320 0.020 0.000 0.251 324 K C -2.044 174.536 176.600 -0.034 0.000 0.941 324 K CA -1.560 54.662 56.287 -0.108 0.000 0.808 324 K CB 2.010 34.495 32.500 -0.025 0.000 1.265 324 K HN 0.374 nan 8.250 nan 0.000 0.432 325 P HA -0.023 nan 4.420 nan 0.000 0.257 325 P C -0.798 176.560 177.300 0.096 0.000 1.281 325 P CA 0.211 63.339 63.100 0.047 0.000 0.826 325 P CB 0.073 31.810 31.700 0.062 0.000 1.237 326 N N 0.944 119.667 118.700 0.037 0.000 3.124 326 N HA -0.005 4.747 4.740 0.020 0.000 0.284 326 N C 0.568 176.070 175.510 -0.014 0.000 1.209 326 N CA 0.048 53.122 53.050 0.040 0.000 1.149 326 N CB -0.216 38.263 38.487 -0.014 0.000 1.434 326 N HN -0.051 nan 8.380 nan 0.000 0.529 327 T N -2.475 112.133 114.554 0.090 0.000 3.163 327 T HA -0.127 4.235 4.350 0.020 0.000 0.260 327 T C 1.015 175.779 174.700 0.106 0.000 1.156 327 T CA 0.333 62.456 62.100 0.038 0.000 1.072 327 T CB -0.169 68.819 68.868 0.199 0.000 0.937 327 T HN 0.494 nan 8.240 nan 0.000 0.528 328 E N 1.917 122.085 120.200 -0.054 0.000 2.445 328 E HA 0.008 4.370 4.350 0.020 0.000 0.189 328 E C 1.652 178.266 176.600 0.023 0.000 1.069 328 E CA 0.311 56.649 56.400 -0.103 0.000 0.871 328 E CB -0.302 29.130 29.700 -0.447 0.000 0.991 328 E HN 0.609 nan 8.360 nan 0.000 0.481 329 V N -0.620 119.325 119.914 0.052 0.000 3.129 329 V HA -0.005 4.127 4.120 0.020 0.000 0.259 329 V C 1.952 178.191 176.094 0.242 0.000 1.116 329 V CA 0.813 63.196 62.300 0.139 0.000 1.127 329 V CB -0.352 31.594 31.823 0.205 0.000 0.742 329 V HN 0.214 nan 8.190 nan 0.000 0.474 330 V N -2.377 117.664 119.914 0.212 0.000 3.342 330 V HA 0.481 4.613 4.120 0.020 0.000 0.322 330 V C 0.754 177.045 176.094 0.328 0.000 1.370 330 V CA 0.281 62.736 62.300 0.258 0.000 1.170 330 V CB -0.445 31.564 31.823 0.309 0.000 1.101 330 V HN 0.420 nan 8.190 nan 0.000 0.442 331 L N 0.297 121.691 121.223 0.284 0.000 3.193 331 L HA 0.528 4.880 4.340 0.020 0.000 0.305 331 L C -0.177 176.971 176.870 0.464 0.000 1.299 331 L CA -0.351 54.721 54.840 0.387 0.000 0.904 331 L CB 0.293 42.412 42.059 0.100 0.000 1.331 331 L HN 0.166 nan 8.230 nan 0.000 0.588 332 D N 1.917 122.479 120.400 0.271 0.000 2.362 332 D HA 0.130 4.782 4.640 0.020 0.000 0.238 332 D C -2.188 174.259 176.300 0.246 0.000 1.212 332 D CA -1.022 53.055 54.000 0.128 0.000 0.902 332 D CB 0.751 41.545 40.800 -0.010 0.000 1.180 332 D HN -0.023 nan 8.370 nan 0.000 0.445 333 P HA 0.031 nan 4.420 nan 0.000 0.268 333 P C -0.266 177.109 177.300 0.125 0.000 1.204 333 P CA -0.186 62.993 63.100 0.131 0.000 0.768 333 P CB 0.224 31.822 31.700 -0.170 0.000 0.842 334 F N 6.663 126.660 119.950 0.078 0.000 2.541 334 F HA 0.181 4.720 4.527 0.021 0.000 0.378 334 F C -1.799 173.795 175.800 -0.344 0.000 1.068 334 F CA -2.268 55.652 58.000 -0.133 0.000 1.199 334 F CB 0.217 39.111 39.000 -0.176 0.000 1.091 334 F HN 0.225 nan 8.300 nan 0.000 0.555 335 P HA 0.029 nan 4.420 nan 0.000 0.284 335 P C -0.313 176.599 177.300 -0.647 0.000 1.343 335 P CA 0.049 62.833 63.100 -0.525 0.000 0.826 335 P CB 0.311 31.751 31.700 -0.433 0.000 0.956 336 W N 3.410 124.557 121.300 -0.254 0.000 2.481 336 W HA -0.077 4.595 4.660 0.020 0.000 0.293 336 W C 1.073 177.498 176.519 -0.156 0.000 1.201 336 W CA 0.657 57.879 57.345 -0.205 0.000 1.328 336 W CB -0.185 29.195 29.460 -0.132 0.000 1.112 336 W HN 0.338 nan 8.180 nan 0.000 0.546 337 N N -1.296 117.435 118.700 0.053 0.000 2.629 337 N HA 0.121 4.873 4.740 0.020 0.000 0.279 337 N C 0.441 175.877 175.510 -0.123 0.000 1.344 337 N CA -0.591 52.453 53.050 -0.010 0.000 0.789 337 N CB 0.407 38.894 38.487 -0.001 0.000 1.508 337 N HN -0.261 nan 8.380 nan 0.000 0.516 338 E N -0.217 119.893 120.200 -0.152 0.000 2.150 338 E HA -0.110 4.252 4.350 0.020 0.000 0.193 338 E C 1.195 177.314 176.600 -0.803 0.000 0.985 338 E CA 1.593 57.789 56.400 -0.340 0.000 0.814 338 E CB -0.276 29.317 29.700 -0.178 0.000 0.752 338 E HN 0.747 nan 8.360 nan 0.000 0.466 339 S N -0.179 115.082 115.700 -0.732 0.000 2.489 339 S HA -0.016 4.466 4.470 0.020 0.000 0.228 339 S C 1.249 175.616 174.600 -0.388 0.000 0.995 339 S CA 0.258 57.951 58.200 -0.845 0.000 0.934 339 S CB -0.197 62.807 63.200 -0.327 0.000 0.771 339 S HN 0.249 nan 8.310 nan 0.000 0.522 340 M N -0.153 119.302 119.600 -0.241 0.000 2.360 340 M HA -0.172 4.320 4.480 0.020 0.000 0.202 340 M C -0.273 176.000 176.300 -0.045 0.000 0.390 340 M CA 0.288 55.549 55.300 -0.066 0.000 0.470 340 M CB -1.979 30.639 32.600 0.030 0.000 1.637 340 M HN 0.624 nan 8.290 nan 0.000 0.885 341 C N 0.923 120.180 119.300 -0.072 0.000 3.123 341 C HA 0.792 5.264 4.460 0.020 0.000 0.284 341 C C -0.403 174.563 174.990 -0.040 0.000 1.076 341 C CA -0.037 58.939 59.018 -0.070 0.000 1.416 341 C CB 0.781 28.470 27.740 -0.084 0.000 1.841 341 C HN 0.437 nan 8.230 nan 0.000 0.501 342 V N 3.835 123.736 119.914 -0.023 0.000 3.120 342 V HA 0.557 4.689 4.120 0.020 0.000 0.303 342 V C -0.491 175.564 176.094 -0.064 0.000 1.238 342 V CA -0.266 62.011 62.300 -0.039 0.000 1.008 342 V CB 2.114 33.918 31.823 -0.032 0.000 1.064 342 V HN 0.777 nan 8.190 nan 0.000 0.434 343 E N 3.490 123.639 120.200 -0.085 0.000 2.603 343 E HA 0.409 4.771 4.350 0.020 0.000 0.242 343 E C 0.896 177.391 176.600 -0.176 0.000 1.083 343 E CA 1.817 58.154 56.400 -0.104 0.000 0.950 343 E CB -0.123 29.516 29.700 -0.102 0.000 0.952 343 E HN 1.469 nan 8.360 nan 0.000 0.498 344 G N 3.415 112.124 108.800 -0.152 0.000 2.545 344 G HA2 -0.268 3.704 3.960 0.020 0.000 0.195 344 G HA3 -0.268 3.704 3.960 0.020 0.000 0.195 344 G C 0.140 174.968 174.900 -0.120 0.000 1.009 344 G CA -0.101 44.855 45.100 -0.239 0.000 0.703 344 G HN 0.622 nan 8.290 nan 0.000 0.479 345 Q N 2.656 122.460 119.800 0.007 0.000 2.330 345 Q HA 0.514 4.866 4.340 0.020 0.000 0.279 345 Q C 0.851 176.977 176.000 0.210 0.000 1.024 345 Q CA 0.994 56.931 55.803 0.223 0.000 0.900 345 Q CB 0.503 29.357 28.738 0.193 0.000 1.221 345 Q HN 0.621 nan 8.270 nan 0.000 0.396 346 T N 0.748 115.464 114.554 0.269 0.000 2.918 346 T HA 0.590 4.952 4.350 0.020 0.000 0.283 346 T C -0.193 174.680 174.700 0.288 0.000 1.001 346 T CA -0.545 61.719 62.100 0.273 0.000 1.041 346 T CB 0.645 69.701 68.868 0.313 0.000 1.028 346 T HN 0.613 nan 8.240 nan 0.000 0.511 347 F N 0.998 121.019 119.950 0.118 0.000 2.420 347 F HA 0.179 4.718 4.527 0.020 0.000 0.353 347 F C 0.893 176.673 175.800 -0.032 0.000 1.306 347 F CA -1.233 56.734 58.000 -0.055 0.000 0.991 347 F CB 0.376 39.332 39.000 -0.073 0.000 1.563 347 F HN 0.812 nan 8.300 nan 0.000 0.481 348 W N 1.957 123.306 121.300 0.082 0.000 2.424 348 W HA 0.032 4.705 4.660 0.021 0.000 0.264 348 W C -0.064 176.499 176.519 0.073 0.000 1.229 348 W CA 1.119 58.517 57.345 0.089 0.000 1.208 348 W CB -0.749 28.756 29.460 0.074 0.000 1.127 348 W HN 0.290 nan 8.180 nan 0.000 0.588 349 K N -1.552 118.410 120.400 -0.729 0.000 2.568 349 K HA 0.193 4.525 4.320 0.020 0.000 0.273 349 K C -1.010 175.220 176.600 -0.618 0.000 0.951 349 K CA -0.802 55.123 56.287 -0.604 0.000 0.854 349 K CB 0.802 32.722 32.500 -0.966 0.000 1.424 349 K HN -0.026 nan 8.250 nan 0.000 0.427 350 W N 4.154 125.220 121.300 -0.390 0.000 2.251 350 W HA 0.227 4.899 4.660 0.020 0.000 0.327 350 W C -2.232 174.015 176.519 -0.452 0.000 1.361 350 W CA -1.401 55.730 57.345 -0.357 0.000 1.234 350 W CB 0.340 29.743 29.460 -0.095 0.000 1.212 350 W HN 0.480 nan 8.180 nan 0.000 0.557 351 P HA -0.063 nan 4.420 nan 0.000 0.261 351 P C 0.209 177.400 177.300 -0.183 0.000 1.173 351 P CA 0.873 63.635 63.100 -0.562 0.000 0.760 351 P CB 0.668 31.980 31.700 -0.647 0.000 0.783 352 A N 2.806 125.510 122.820 -0.193 0.000 1.878 352 A HA -0.082 4.250 4.320 0.020 0.000 0.213 352 A C 1.231 178.559 177.584 -0.428 0.000 1.192 352 A CA 1.377 53.251 52.037 -0.272 0.000 0.619 352 A CB -1.043 17.781 19.000 -0.295 0.000 0.837 352 A HN 0.600 nan 8.150 nan 0.000 0.446 353 Y N -0.812 119.460 120.300 -0.047 0.000 2.535 353 Y HA 0.242 4.804 4.550 0.020 0.000 0.264 353 Y C 0.096 175.964 175.900 -0.054 0.000 1.087 353 Y CA -0.190 57.889 58.100 -0.035 0.000 1.285 353 Y CB 0.672 39.112 38.460 -0.032 0.000 1.200 353 Y HN 0.192 nan 8.280 nan 0.000 0.514 354 N N 1.313 120.029 118.700 0.027 0.000 2.851 354 N HA 0.250 5.002 4.740 0.020 0.000 0.248 354 N C -0.043 175.375 175.510 -0.154 0.000 1.221 354 N CA 0.065 53.079 53.050 -0.060 0.000 0.847 354 N CB 1.412 39.840 38.487 -0.098 0.000 1.150 354 N HN 0.195 nan 8.380 nan 0.000 0.507 355 G N 1.437 110.183 108.800 -0.089 0.000 2.543 355 G HA2 0.430 4.402 3.960 0.020 0.000 0.290 355 G HA3 0.430 4.402 3.960 0.020 0.000 0.290 355 G C -2.531 172.320 174.900 -0.082 0.000 1.310 355 G CA -1.015 44.016 45.100 -0.115 0.000 1.025 355 G HN 0.121 nan 8.290 nan 0.000 0.502 356 P HA 0.206 nan 4.420 nan 0.000 0.270 356 P C -0.500 176.883 177.300 0.137 0.000 1.223 356 P CA -0.056 63.024 63.100 -0.033 0.000 0.785 356 P CB 0.067 31.825 31.700 0.097 0.000 0.923 357 F N -0.734 119.203 119.950 -0.021 0.000 2.866 357 F HA -0.206 4.333 4.527 0.020 0.000 0.254 357 F C 0.971 176.721 175.800 -0.084 0.000 1.009 357 F CA 0.658 58.634 58.000 -0.040 0.000 0.907 357 F CB -2.785 36.217 39.000 0.004 0.000 0.859 357 F HN 0.164 nan 8.300 nan 0.000 0.842 358 S N -0.667 115.003 115.700 -0.049 0.000 2.523 358 S HA 0.409 4.891 4.470 0.020 0.000 0.217 358 S C 1.768 176.232 174.600 -0.226 0.000 0.996 358 S CA 0.377 58.525 58.200 -0.087 0.000 0.921 358 S CB 0.937 64.086 63.200 -0.085 0.000 0.829 358 S HN 1.209 nan 8.310 nan 0.000 0.495 359 G N 2.321 110.867 108.800 -0.422 0.000 2.136 359 G HA2 -0.252 3.720 3.960 0.020 0.000 0.242 359 G HA3 -0.252 3.720 3.960 0.020 0.000 0.242 359 G C 0.530 175.057 174.900 -0.623 0.000 0.989 359 G CA 0.485 45.016 45.100 -0.949 0.000 0.682 359 G HN 0.718 nan 8.290 nan 0.000 0.522 360 I N -0.784 119.588 120.570 -0.330 0.000 4.081 360 I HA 0.489 4.671 4.170 0.020 0.000 0.333 360 I C 0.998 177.003 176.117 -0.187 0.000 1.413 360 I CA 0.404 61.589 61.300 -0.192 0.000 1.110 360 I CB 0.313 38.215 38.000 -0.163 0.000 1.082 360 I HN 0.255 nan 8.210 nan 0.000 0.402 361 S N 0.399 115.996 115.700 -0.172 0.000 2.608 361 S HA 0.253 4.735 4.470 0.020 0.000 0.261 361 S C 1.272 175.803 174.600 -0.115 0.000 1.314 361 S CA -0.279 57.800 58.200 -0.203 0.000 0.992 361 S CB 1.730 64.842 63.200 -0.146 0.000 0.935 361 S HN 0.104 nan 8.310 nan 0.000 0.564 362 V N 1.043 120.834 119.914 -0.205 0.000 2.295 362 V HA -0.147 3.985 4.120 0.020 0.000 0.246 362 V C 2.723 178.868 176.094 0.085 0.000 1.049 362 V CA 2.279 64.547 62.300 -0.054 0.000 1.024 362 V CB -1.224 30.554 31.823 -0.075 0.000 0.648 362 V HN 1.042 nan 8.190 nan 0.000 0.447 363 E N -1.217 119.037 120.200 0.089 0.000 2.274 363 E HA -0.222 4.140 4.350 0.020 0.000 0.194 363 E C 2.022 178.669 176.600 0.079 0.000 0.996 363 E CA 0.972 57.427 56.400 0.092 0.000 0.840 363 E CB -0.064 29.684 29.700 0.080 0.000 0.772 363 E HN 0.733 nan 8.360 nan 0.000 0.491 364 Y N 1.024 121.315 120.300 -0.015 0.000 2.177 364 Y HA -0.072 4.490 4.550 0.020 0.000 0.291 364 Y C 2.198 178.101 175.900 0.005 0.000 1.117 364 Y CA 1.621 59.716 58.100 -0.010 0.000 1.114 364 Y CB -0.086 38.357 38.460 -0.028 0.000 1.017 364 Y HN -0.045 nan 8.280 nan 0.000 0.505 365 Q N 0.342 120.304 119.800 0.271 0.000 2.124 365 Q HA -0.229 4.123 4.340 0.020 0.000 0.202 365 Q C 2.225 178.274 176.000 0.082 0.000 0.977 365 Q CA 1.597 57.510 55.803 0.182 0.000 0.850 365 Q CB -0.178 28.653 28.738 0.155 0.000 0.901 365 Q HN 0.445 nan 8.270 nan 0.000 0.429 366 K N 0.553 121.000 120.400 0.078 0.000 2.089 366 K HA -0.214 4.118 4.320 0.020 0.000 0.210 366 K C 2.084 178.693 176.600 0.015 0.000 1.048 366 K CA 1.396 57.723 56.287 0.065 0.000 0.926 366 K CB 0.043 32.593 32.500 0.084 0.000 0.714 366 K HN 0.152 nan 8.250 nan 0.000 0.448 367 R N 0.653 121.131 120.500 -0.036 0.000 2.056 367 R HA -0.083 4.269 4.340 0.020 0.000 0.227 367 R C 0.753 177.013 176.300 -0.066 0.000 1.149 367 R CA 0.924 56.980 56.100 -0.072 0.000 0.937 367 R CB -0.616 29.600 30.300 -0.140 0.000 0.835 367 R HN 0.148 nan 8.270 nan 0.000 0.430 368 D N 1.819 122.160 120.400 -0.099 0.000 2.479 368 D HA -0.023 4.629 4.640 0.020 0.000 0.257 368 D C -1.845 174.460 176.300 0.008 0.000 1.230 368 D CA -1.268 52.705 54.000 -0.045 0.000 0.912 368 D CB 1.037 41.824 40.800 -0.023 0.000 1.130 368 D HN -0.068 nan 8.370 nan 0.000 0.515 369 P HA -0.068 nan 4.420 nan 0.000 0.231 369 P C 0.353 177.684 177.300 0.051 0.000 1.158 369 P CA 0.660 63.774 63.100 0.024 0.000 0.763 369 P CB 0.294 32.001 31.700 0.011 0.000 0.805 370 D N -1.177 119.256 120.400 0.056 0.000 2.349 370 D HA -0.013 4.639 4.640 0.020 0.000 0.214 370 D C 0.324 176.677 176.300 0.089 0.000 1.063 370 D CA 0.068 54.112 54.000 0.073 0.000 0.847 370 D CB -0.129 40.707 40.800 0.060 0.000 0.933 370 D HN 0.060 nan 8.370 nan 0.000 0.513 371 S N -0.552 115.206 115.700 0.097 0.000 2.584 371 S HA 0.068 4.550 4.470 0.020 0.000 0.270 371 S C 1.454 176.127 174.600 0.122 0.000 1.346 371 S CA -0.594 57.672 58.200 0.110 0.000 1.018 371 S CB 0.897 64.172 63.200 0.124 0.000 0.899 371 S HN -0.032 nan 8.310 nan 0.000 0.542 372 I N 1.152 121.779 120.570 0.096 0.000 2.361 372 I HA -0.055 4.127 4.170 0.020 0.000 0.251 372 I C 2.170 178.392 176.117 0.174 0.000 1.133 372 I CA 0.894 62.253 61.300 0.098 0.000 1.413 372 I CB -1.085 36.945 38.000 0.051 0.000 1.073 372 I HN 0.715 nan 8.210 nan 0.000 0.424 373 L N -0.330 120.982 121.223 0.149 0.000 2.044 373 L HA -0.097 4.255 4.340 0.020 0.000 0.205 373 L C 2.522 179.473 176.870 0.136 0.000 1.075 373 L CA 1.705 56.639 54.840 0.157 0.000 0.747 373 L CB -0.821 41.331 42.059 0.154 0.000 0.903 373 L HN 0.089 nan 8.230 nan 0.000 0.435 374 S N -1.017 114.756 115.700 0.122 0.000 2.383 374 S HA -0.245 4.237 4.470 0.020 0.000 0.229 374 S C 1.953 176.606 174.600 0.089 0.000 1.030 374 S CA 1.255 59.505 58.200 0.084 0.000 1.002 374 S CB -0.645 62.599 63.200 0.074 0.000 0.829 374 S HN 0.697 nan 8.310 nan 0.000 0.467 375 H N 1.124 120.232 119.070 0.064 0.000 2.276 375 H HA -0.052 4.516 4.556 0.020 0.000 0.301 375 H C 2.015 177.428 175.328 0.141 0.000 1.073 375 H CA 1.997 58.109 56.048 0.107 0.000 1.311 375 H CB -0.622 29.224 29.762 0.140 0.000 1.379 375 H HN 0.286 nan 8.280 nan 0.000 0.494 376 T N 2.081 116.795 114.554 0.266 0.000 2.720 376 T HA -0.112 4.250 4.350 0.020 0.000 0.268 376 T C 2.422 177.098 174.700 -0.040 0.000 1.037 376 T CA 1.158 63.353 62.100 0.158 0.000 1.144 376 T CB -0.388 68.601 68.868 0.201 0.000 0.864 376 T HN 0.237 nan 8.240 nan 0.000 0.444 377 L N 0.599 121.804 121.223 -0.030 0.000 2.187 377 L HA -0.092 4.260 4.340 0.020 0.000 0.213 377 L C 2.790 179.561 176.870 -0.164 0.000 1.100 377 L CA 1.128 55.912 54.840 -0.094 0.000 0.765 377 L CB -0.759 41.266 42.059 -0.057 0.000 0.904 377 L HN 0.381 nan 8.230 nan 0.000 0.437 378 G N -0.921 107.744 108.800 -0.225 0.000 2.404 378 G HA2 -0.251 3.721 3.960 0.020 0.000 0.214 378 G HA3 -0.251 3.721 3.960 0.020 0.000 0.214 378 G C 1.052 175.629 174.900 -0.539 0.000 1.189 378 G CA 0.300 45.158 45.100 -0.403 0.000 0.789 378 G HN 0.368 nan 8.290 nan 0.000 0.533 379 W N 1.498 122.606 121.300 -0.321 0.000 2.467 379 W HA 0.068 4.740 4.660 0.020 0.000 0.275 379 W C 3.079 179.352 176.519 -0.411 0.000 1.239 379 W CA 1.565 58.715 57.345 -0.326 0.000 1.266 379 W CB -0.362 28.845 29.460 -0.422 0.000 1.112 379 W HN 0.271 nan 8.180 nan 0.000 0.576 380 T N -1.685 112.639 114.554 -0.384 0.000 2.904 380 T HA -0.133 4.229 4.350 0.020 0.000 0.267 380 T C 1.896 176.521 174.700 -0.126 0.000 1.059 380 T CA 0.955 62.848 62.100 -0.345 0.000 1.137 380 T CB -0.275 68.437 68.868 -0.260 0.000 0.879 380 T HN 0.113 nan 8.240 nan 0.000 0.467 381 R N -0.240 120.187 120.500 -0.123 0.000 2.073 381 R HA 0.003 4.355 4.340 0.020 0.000 0.229 381 R C 2.266 178.533 176.300 -0.055 0.000 1.120 381 R CA 1.289 57.336 56.100 -0.089 0.000 0.967 381 R CB -0.538 29.698 30.300 -0.107 0.000 0.862 381 R HN 0.523 nan 8.270 nan 0.000 0.436 382 F N 1.591 121.428 119.950 -0.189 0.000 2.069 382 F HA -0.198 4.341 4.527 0.020 0.000 0.298 382 F C 2.363 178.146 175.800 -0.029 0.000 1.113 382 F CA 1.864 59.782 58.000 -0.137 0.000 1.214 382 F CB -0.398 38.452 39.000 -0.249 0.000 0.978 382 F HN -0.093 nan 8.300 nan 0.000 0.474 383 R N 1.139 121.652 120.500 0.021 0.000 2.193 383 R HA -0.136 4.216 4.340 0.020 0.000 0.229 383 R C 2.230 178.460 176.300 -0.116 0.000 1.110 383 R CA 1.481 57.551 56.100 -0.050 0.000 0.988 383 R CB -0.599 29.948 30.300 0.413 0.000 0.871 383 R HN 0.486 nan 8.270 nan 0.000 0.458 384 K N 0.343 120.691 120.400 -0.086 0.000 2.031 384 K HA -0.115 4.217 4.320 0.020 0.000 0.205 384 K C 1.248 177.789 176.600 -0.098 0.000 1.049 384 K CA 1.719 57.971 56.287 -0.060 0.000 0.939 384 K CB 0.037 32.509 32.500 -0.047 0.000 0.717 384 K HN 0.243 nan 8.250 nan 0.000 0.438 385 E N 0.055 120.165 120.200 -0.149 0.000 2.418 385 E HA -0.083 4.280 4.350 0.020 0.000 0.197 385 E C -0.263 176.258 176.600 -0.132 0.000 1.026 385 E CA 0.538 56.866 56.400 -0.119 0.000 0.862 385 E CB 0.128 29.763 29.700 -0.108 0.000 0.799 385 E HN 0.311 nan 8.360 nan 0.000 0.518 386 N N 0.401 118.918 118.700 -0.305 0.000 2.644 386 N HA 0.083 4.835 4.740 0.020 0.000 0.313 386 N C -0.125 175.094 175.510 -0.485 0.000 1.863 386 N CA -0.066 52.739 53.050 -0.409 0.000 0.918 386 N CB 0.782 38.771 38.487 -0.830 0.000 1.320 386 N HN 0.001 nan 8.380 nan 0.000 0.490 387 Q N -0.105 119.583 119.800 -0.187 0.000 2.508 387 Q HA -0.101 4.251 4.340 0.020 0.000 0.214 387 Q C 0.971 176.900 176.000 -0.119 0.000 0.979 387 Q CA 0.796 56.523 55.803 -0.127 0.000 0.911 387 Q CB -0.012 28.712 28.738 -0.022 0.000 0.969 387 Q HN 0.748 nan 8.270 nan 0.000 0.504 388 W N -0.670 120.516 121.300 -0.191 0.000 2.699 388 W HA 0.001 4.673 4.660 0.020 0.000 0.249 388 W C 0.844 177.269 176.519 -0.157 0.000 1.280 388 W CA 0.175 57.387 57.345 -0.222 0.000 1.345 388 W CB -0.436 28.721 29.460 -0.505 0.000 1.128 388 W HN 0.065 nan 8.180 nan 0.000 0.642 389 I N 1.223 121.355 120.570 -0.730 0.000 2.761 389 I HA -0.183 3.999 4.170 0.020 0.000 0.261 389 I C 1.826 177.782 176.117 -0.269 0.000 1.198 389 I CA 1.061 61.957 61.300 -0.673 0.000 1.482 389 I CB -0.455 37.081 38.000 -0.772 0.000 1.100 389 I HN -0.215 nan 8.210 nan 0.000 0.445 390 D N 1.413 121.708 120.400 -0.175 0.000 2.116 390 D HA -0.182 4.470 4.640 0.020 0.000 0.193 390 D C 2.184 178.430 176.300 -0.090 0.000 0.998 390 D CA 1.476 55.421 54.000 -0.092 0.000 0.836 390 D CB -0.015 40.761 40.800 -0.041 0.000 0.951 390 D HN 0.267 nan 8.370 nan 0.000 0.449 391 R N -0.085 120.374 120.500 -0.068 0.000 2.308 391 R HA 0.417 4.769 4.340 0.020 0.000 0.202 391 R C 0.646 176.900 176.300 -0.076 0.000 0.898 391 R CA 0.018 56.074 56.100 -0.073 0.000 1.046 391 R CB 0.459 30.730 30.300 -0.047 0.000 1.026 391 R HN 0.016 nan 8.270 nan 0.000 0.512 392 A N 2.346 125.142 122.820 -0.041 0.000 2.639 392 A HA -0.095 4.237 4.320 0.020 0.000 0.229 392 A C -0.110 177.359 177.584 -0.193 0.000 1.062 392 A CA 0.636 52.663 52.037 -0.018 0.000 0.761 392 A CB 0.172 19.220 19.000 0.080 0.000 0.988 392 A HN 0.183 nan 8.150 nan 0.000 0.510 393 K N 0.453 120.609 120.400 -0.407 0.000 2.118 393 K HA 0.587 4.919 4.320 0.020 0.000 0.267 393 K C -0.617 175.648 176.600 -0.559 0.000 0.991 393 K CA -0.315 55.623 56.287 -0.581 0.000 0.916 393 K CB 1.530 33.493 32.500 -0.894 0.000 1.041 393 K HN 0.596 nan 8.250 nan 0.000 0.455 394 L N 1.688 122.713 121.223 -0.330 0.000 2.334 394 L HA 0.356 4.708 4.340 0.020 0.000 0.276 394 L C -0.936 175.851 176.870 -0.139 0.000 1.014 394 L CA -0.304 54.368 54.840 -0.279 0.000 0.815 394 L CB 1.367 43.092 42.059 -0.556 0.000 1.268 394 L HN 0.757 nan 8.230 nan 0.000 0.428 395 E N 4.381 124.555 120.200 -0.042 0.000 2.316 395 E HA 0.256 4.618 4.350 0.020 0.000 0.254 395 E C -1.644 174.947 176.600 -0.016 0.000 0.902 395 E CA -0.687 55.732 56.400 0.030 0.000 0.801 395 E CB 0.922 30.747 29.700 0.208 0.000 1.270 395 E HN 0.425 nan 8.360 nan 0.000 0.414 396 F N 4.360 124.387 119.950 0.127 0.000 2.543 396 F HA 0.110 4.649 4.527 0.020 0.000 0.375 396 F C 1.087 176.929 175.800 0.070 0.000 1.075 396 F CA 0.125 58.194 58.000 0.115 0.000 1.225 396 F CB 0.654 39.693 39.000 0.064 0.000 1.099 396 F HN 0.559 nan 8.300 nan 0.000 0.561 397 L N 2.319 123.663 121.223 0.200 0.000 2.731 397 L HA 0.292 4.644 4.340 0.020 0.000 0.240 397 L C -0.010 176.887 176.870 0.045 0.000 1.120 397 L CA 0.091 55.020 54.840 0.147 0.000 0.913 397 L CB 0.548 42.714 42.059 0.178 0.000 1.213 397 L HN 0.586 nan 8.230 nan 0.000 0.515 398 C N 1.276 120.536 119.300 -0.067 0.000 2.928 398 C HA 0.273 4.745 4.460 0.020 0.000 0.396 398 C C -0.710 174.163 174.990 -0.195 0.000 1.052 398 C CA -0.681 58.212 59.018 -0.208 0.000 1.251 398 C CB 0.836 28.208 27.740 -0.613 0.000 1.684 398 C HN 0.318 nan 8.230 nan 0.000 0.501 399 K N 4.462 124.742 120.400 -0.201 0.000 2.724 399 K HA 0.305 4.637 4.320 0.020 0.000 0.198 399 K C 0.179 176.596 176.600 -0.306 0.000 1.099 399 K CA -0.372 55.767 56.287 -0.246 0.000 1.025 399 K CB 0.712 33.074 32.500 -0.230 0.000 1.509 399 K HN 0.623 nan 8.250 nan 0.000 0.564 400 E N 1.032 120.922 120.200 -0.517 0.000 2.602 400 E HA 0.079 4.441 4.350 0.020 0.000 0.255 400 E C 0.665 177.051 176.600 -0.357 0.000 1.268 400 E CA -0.217 55.836 56.400 -0.578 0.000 1.007 400 E CB 0.788 29.678 29.700 -1.349 0.000 1.208 400 E HN 0.226 nan 8.360 nan 0.000 0.584 401 D N 0.422 120.691 120.400 -0.219 0.000 2.106 401 D HA -0.065 4.587 4.640 0.020 0.000 0.203 401 D C 1.093 177.378 176.300 -0.026 0.000 0.977 401 D CA 1.142 55.090 54.000 -0.087 0.000 0.844 401 D CB 0.253 41.037 40.800 -0.026 0.000 1.002 401 D HN 0.218 nan 8.370 nan 0.000 0.461 402 K N -0.234 120.214 120.400 0.080 0.000 2.404 402 K HA 0.094 4.426 4.320 0.020 0.000 0.194 402 K C -0.160 176.627 176.600 0.312 0.000 1.023 402 K CA -0.011 56.389 56.287 0.187 0.000 1.094 402 K CB 0.452 33.076 32.500 0.207 0.000 0.841 402 K HN 0.120 nan 8.250 nan 0.000 0.523 403 F N -1.112 118.843 119.950 0.007 0.000 2.619 403 F HA 0.585 5.124 4.527 0.020 0.000 0.308 403 F C -1.350 174.449 175.800 -0.001 0.000 1.097 403 F CA -1.960 56.048 58.000 0.014 0.000 0.953 403 F CB 0.790 39.798 39.000 0.012 0.000 1.287 403 F HN -0.349 nan 8.300 nan 0.000 0.446 404 L N 2.724 124.024 121.223 0.128 0.000 2.370 404 L HA 0.944 5.296 4.340 0.020 0.000 0.266 404 L C -1.544 175.291 176.870 -0.058 0.000 1.002 404 L CA -0.896 53.964 54.840 0.034 0.000 0.818 404 L CB 2.314 44.477 42.059 0.174 0.000 1.325 404 L HN 0.668 nan 8.230 nan 0.000 0.418 405 V N 4.950 124.750 119.914 -0.190 0.000 2.697 405 V HA 0.492 4.624 4.120 0.020 0.000 0.300 405 V C -1.291 174.631 176.094 -0.287 0.000 1.115 405 V CA -0.526 61.478 62.300 -0.493 0.000 0.912 405 V CB 1.324 32.682 31.823 -0.776 0.000 1.024 405 V HN 0.777 nan 8.190 nan 0.000 0.431 406 Y N 2.058 122.231 120.300 -0.212 0.000 2.705 406 Y HA 0.870 5.432 4.550 0.020 0.000 0.332 406 Y C -0.463 175.346 175.900 -0.152 0.000 1.157 406 Y CA -1.870 56.129 58.100 -0.169 0.000 1.091 406 Y CB 1.472 39.733 38.460 -0.331 0.000 1.301 406 Y HN 0.578 nan 8.280 nan 0.000 0.488 407 R N 1.429 122.073 120.500 0.240 0.000 2.561 407 R HA 0.697 5.049 4.340 0.020 0.000 0.297 407 R C -2.172 174.365 176.300 0.394 0.000 0.969 407 R CA -0.676 55.583 56.100 0.265 0.000 0.879 407 R CB 1.220 31.640 30.300 0.200 0.000 1.178 407 R HN 0.889 nan 8.270 nan 0.000 0.445 408 L N 5.909 127.381 121.223 0.414 0.000 2.296 408 L HA 0.563 4.915 4.340 0.020 0.000 0.286 408 L C -0.895 176.328 176.870 0.588 0.000 1.023 408 L CA -0.847 54.209 54.840 0.360 0.000 0.812 408 L CB 1.066 43.300 42.059 0.291 0.000 1.223 408 L HN 0.687 nan 8.230 nan 0.000 0.421 409 Y N 0.550 121.062 120.300 0.353 0.000 2.638 409 Y HA 0.836 5.399 4.550 0.020 0.000 0.335 409 Y C -1.222 174.794 175.900 0.194 0.000 1.155 409 Y CA -1.313 56.925 58.100 0.230 0.000 1.046 409 Y CB 1.431 39.953 38.460 0.103 0.000 1.303 409 Y HN 0.578 nan 8.280 nan 0.000 0.460 410 D N -1.510 118.994 120.400 0.172 0.000 3.158 410 D HA 0.189 4.841 4.640 0.020 0.000 0.314 410 D C -0.128 176.247 176.300 0.125 0.000 1.308 410 D CA -0.287 53.781 54.000 0.113 0.000 1.001 410 D CB 0.133 41.013 40.800 0.133 0.000 1.389 410 D HN 0.477 nan 8.370 nan 0.000 0.595 411 D N -0.786 119.661 120.400 0.079 0.000 2.117 411 D HA -0.108 4.544 4.640 0.020 0.000 0.197 411 D C 1.041 177.330 176.300 -0.019 0.000 0.987 411 D CA 1.415 55.439 54.000 0.041 0.000 0.829 411 D CB 0.160 40.977 40.800 0.028 0.000 0.961 411 D HN 0.488 nan 8.370 nan 0.000 0.460 412 Q N 0.190 119.952 119.800 -0.063 0.000 2.141 412 Q HA 0.191 4.543 4.340 0.020 0.000 0.248 412 Q C -0.576 175.068 176.000 -0.593 0.000 0.834 412 Q CA -0.202 55.451 55.803 -0.250 0.000 1.096 412 Q CB 0.108 28.690 28.738 -0.260 0.000 1.189 412 Q HN 0.274 nan 8.270 nan 0.000 0.471 413 H N -0.164 118.701 119.070 -0.341 0.000 3.008 413 H HA 0.680 5.248 4.556 0.020 0.000 0.354 413 H C -1.422 173.687 175.328 -0.366 0.000 1.252 413 H CA -0.606 55.069 56.048 -0.622 0.000 1.117 413 H CB 2.195 30.995 29.762 -1.603 0.000 1.857 413 H HN 0.073 nan 8.280 nan 0.000 0.547 414 S N 1.667 117.268 115.700 -0.164 0.000 2.511 414 S HA 0.370 4.852 4.470 0.020 0.000 0.283 414 S C -2.369 172.380 174.600 0.249 0.000 1.078 414 S CA -0.556 57.724 58.200 0.133 0.000 0.994 414 S CB 0.314 63.577 63.200 0.104 0.000 1.171 414 S HN 0.506 nan 8.310 nan 0.000 0.444 415 L N 4.529 126.036 121.223 0.474 0.000 2.386 415 L HA 0.698 5.050 4.340 0.020 0.000 0.271 415 L C -0.956 176.100 176.870 0.309 0.000 0.993 415 L CA -0.201 54.912 54.840 0.455 0.000 0.819 415 L CB 1.674 44.138 42.059 0.675 0.000 1.294 415 L HN 0.639 nan 8.230 nan 0.000 0.414 416 K N 4.025 124.542 120.400 0.195 0.000 2.213 416 K HA 0.633 4.965 4.320 0.020 0.000 0.270 416 K C -1.246 175.224 176.600 -0.217 0.000 1.002 416 K CA -0.729 55.547 56.287 -0.018 0.000 0.868 416 K CB 1.877 34.373 32.500 -0.006 0.000 1.093 416 K HN 0.435 nan 8.250 nan 0.000 0.454 417 V N 3.934 123.541 119.914 -0.511 0.000 2.472 417 V HA 0.446 4.579 4.120 0.020 0.000 0.290 417 V C -0.674 174.791 176.094 -1.048 0.000 1.037 417 V CA -0.781 61.102 62.300 -0.694 0.000 0.908 417 V CB 0.711 32.020 31.823 -0.856 0.000 0.985 417 V HN 0.535 nan 8.190 nan 0.000 0.454 418 F N 3.278 122.938 119.950 -0.484 0.000 2.500 418 F HA 0.516 5.055 4.527 0.020 0.000 0.349 418 F C 0.142 175.741 175.800 -0.336 0.000 1.127 418 F CA -0.459 57.349 58.000 -0.320 0.000 0.998 418 F CB 1.087 40.026 39.000 -0.103 0.000 1.237 418 F HN 0.472 nan 8.300 nan 0.000 0.439 419 H N 2.273 121.361 119.070 0.029 0.000 2.511 419 H HA 0.252 4.820 4.556 0.020 0.000 0.328 419 H C -0.797 174.590 175.328 0.099 0.000 1.044 419 H CA -0.669 55.396 56.048 0.028 0.000 1.212 419 H CB 1.830 31.578 29.762 -0.023 0.000 1.428 419 H HN 0.397 nan 8.280 nan 0.000 0.483 420 N N 3.746 122.567 118.700 0.201 0.000 2.469 420 N HA 0.055 4.807 4.740 0.020 0.000 0.253 420 N C 0.187 175.768 175.510 0.119 0.000 0.970 420 N CA -0.449 52.680 53.050 0.132 0.000 0.940 420 N CB 0.916 39.402 38.487 -0.002 0.000 1.128 420 N HN 0.333 nan 8.380 nan 0.000 0.503 421 L N 1.739 123.050 121.223 0.147 0.000 2.509 421 L HA 0.168 4.520 4.340 0.020 0.000 0.222 421 L C 1.111 178.084 176.870 0.172 0.000 1.123 421 L CA 0.383 55.330 54.840 0.178 0.000 0.856 421 L CB -0.755 41.388 42.059 0.139 0.000 0.985 421 L HN 0.561 nan 8.230 nan 0.000 0.456 422 S N -1.586 114.107 115.700 -0.012 0.000 2.707 422 S HA 0.582 5.064 4.470 0.020 0.000 0.276 422 S C 0.877 175.066 174.600 -0.686 0.000 1.179 422 S CA -0.144 57.984 58.200 -0.120 0.000 0.992 422 S CB 1.358 64.522 63.200 -0.059 0.000 1.030 422 S HN 0.105 nan 8.310 nan 0.000 0.554 423 G N -0.204 108.249 108.800 -0.579 0.000 3.959 423 G HA2 0.382 4.354 3.960 0.020 0.000 0.298 423 G HA3 0.382 4.354 3.960 0.020 0.000 0.298 423 G C -0.173 174.527 174.900 -0.334 0.000 1.211 423 G CA -0.304 44.312 45.100 -0.806 0.000 1.001 423 G HN 0.717 nan 8.290 nan 0.000 0.561 424 E N 0.866 120.895 120.200 -0.286 0.000 2.311 424 E HA 0.138 4.500 4.350 0.020 0.000 0.281 424 E C -1.012 175.480 176.600 -0.180 0.000 0.905 424 E CA -0.586 55.713 56.400 -0.169 0.000 0.778 424 E CB 1.580 31.219 29.700 -0.103 0.000 1.240 424 E HN 0.213 nan 8.360 nan 0.000 0.410 425 E N 2.349 122.456 120.200 -0.156 0.000 2.534 425 E HA 0.125 4.487 4.350 0.020 0.000 0.264 425 E C -1.187 175.294 176.600 -0.197 0.000 0.981 425 E CA 0.125 56.427 56.400 -0.163 0.000 0.948 425 E CB 0.890 30.517 29.700 -0.122 0.000 0.934 425 E HN 0.275 nan 8.360 nan 0.000 0.459 426 V N 4.698 124.452 119.914 -0.267 0.000 2.925 426 V HA 0.448 4.580 4.120 0.020 0.000 0.311 426 V C -1.134 174.776 176.094 -0.306 0.000 1.104 426 V CA -0.719 61.342 62.300 -0.398 0.000 0.954 426 V CB 2.352 33.674 31.823 -0.836 0.000 1.022 426 V HN 0.530 nan 8.190 nan 0.000 0.427 427 V N 5.599 125.383 119.914 -0.217 0.000 2.628 427 V HA 0.649 4.781 4.120 0.020 0.000 0.306 427 V C -0.958 175.192 176.094 0.093 0.000 1.045 427 V CA -0.581 61.671 62.300 -0.079 0.000 0.905 427 V CB 1.675 33.460 31.823 -0.065 0.000 0.997 427 V HN 0.733 nan 8.190 nan 0.000 0.436 428 F N 2.229 122.165 119.950 -0.023 0.000 2.574 428 F HA 0.475 5.014 4.527 0.020 0.000 0.313 428 F C 0.419 176.282 175.800 0.104 0.000 1.130 428 F CA -0.622 57.458 58.000 0.133 0.000 0.936 428 F CB 1.714 40.922 39.000 0.347 0.000 1.219 428 F HN 0.745 nan 8.300 nan 0.000 0.445 429 E N 4.211 124.120 120.200 -0.486 0.000 2.199 429 E HA -0.240 4.122 4.350 0.020 0.000 0.208 429 E C 1.151 177.676 176.600 -0.124 0.000 1.310 429 E CA 1.033 57.253 56.400 -0.301 0.000 0.709 429 E CB -1.144 28.432 29.700 -0.206 0.000 1.127 429 E HN 1.268 nan 8.360 nan 0.000 0.354 430 G N -1.313 107.418 108.800 -0.116 0.000 2.353 430 G HA2 -0.410 3.562 3.960 0.020 0.000 0.258 430 G HA3 -0.410 3.562 3.960 0.020 0.000 0.258 430 G C 0.545 175.374 174.900 -0.118 0.000 1.013 430 G CA 0.284 45.328 45.100 -0.094 0.000 0.622 430 G HN 0.447 nan 8.290 nan 0.000 0.535 431 V N 1.542 121.352 119.914 -0.174 0.000 2.521 431 V HA 0.269 4.401 4.120 0.020 0.000 0.286 431 V C 0.830 176.788 176.094 -0.227 0.000 1.034 431 V CA 0.448 62.566 62.300 -0.303 0.000 1.045 431 V CB 1.350 32.717 31.823 -0.761 0.000 0.974 431 V HN 0.319 nan 8.190 nan 0.000 0.480 432 K N 5.873 126.157 120.400 -0.193 0.000 2.231 432 K HA 0.403 4.735 4.320 0.020 0.000 0.255 432 K C -0.356 176.155 176.600 -0.148 0.000 1.108 432 K CA -0.148 56.053 56.287 -0.145 0.000 0.997 432 K CB 0.434 32.871 32.500 -0.106 0.000 1.549 432 K HN 0.629 nan 8.250 nan 0.000 0.419 433 M N 3.220 122.726 119.600 -0.156 0.000 2.427 433 M HA 0.024 4.516 4.480 0.020 0.000 0.345 433 M C 0.356 176.596 176.300 -0.100 0.000 1.653 433 M CA 0.381 55.616 55.300 -0.109 0.000 1.138 433 M CB 0.048 32.611 32.600 -0.062 0.000 1.995 433 M HN 0.050 nan 8.290 nan 0.000 0.459 434 K N 3.850 124.212 120.400 -0.064 0.000 2.149 434 K HA 0.356 4.688 4.320 0.020 0.000 0.245 434 K C -2.441 174.103 176.600 -0.093 0.000 1.024 434 K CA -1.952 54.296 56.287 -0.065 0.000 0.899 434 K CB -0.301 32.185 32.500 -0.022 0.000 1.038 434 K HN 0.219 nan 8.250 nan 0.000 0.496 435 P HA 0.012 nan 4.420 nan 0.000 0.266 435 P C -0.984 176.182 177.300 -0.223 0.000 1.215 435 P CA 0.226 63.115 63.100 -0.352 0.000 0.763 435 P CB -0.042 31.428 31.700 -0.383 0.000 0.806 436 Y N 1.272 121.575 120.300 0.006 0.000 3.689 436 Y HA -0.239 4.323 4.550 0.020 0.000 0.221 436 Y C 0.462 176.374 175.900 0.020 0.000 1.247 436 Y CA 0.587 58.684 58.100 -0.005 0.000 1.671 436 Y CB -2.226 36.211 38.460 -0.038 0.000 1.521 436 Y HN 0.353 nan 8.280 nan 0.000 0.632 437 K N -0.264 120.223 120.400 0.146 0.000 2.385 437 K HA 0.735 5.067 4.320 0.020 0.000 0.248 437 K C -0.017 176.680 176.600 0.162 0.000 0.955 437 K CA -0.730 55.650 56.287 0.155 0.000 0.816 437 K CB 2.191 34.768 32.500 0.127 0.000 1.250 437 K HN -0.048 nan 8.250 nan 0.000 0.434 438 T N 2.057 116.719 114.554 0.179 0.000 2.779 438 T HA 0.374 4.736 4.350 0.020 0.000 0.280 438 T C -0.502 174.329 174.700 0.218 0.000 0.987 438 T CA -0.558 61.621 62.100 0.132 0.000 0.966 438 T CB 1.221 70.035 68.868 -0.091 0.000 0.933 438 T HN 0.291 nan 8.240 nan 0.000 0.442 439 E N 1.427 121.738 120.200 0.186 0.000 2.235 439 E HA 0.658 5.020 4.350 0.020 0.000 0.265 439 E C -0.839 175.934 176.600 0.288 0.000 0.940 439 E CA -0.733 55.799 56.400 0.221 0.000 0.819 439 E CB 1.625 31.388 29.700 0.105 0.000 1.206 439 E HN 0.467 nan 8.360 nan 0.000 0.409 440 V N -0.054 120.011 119.914 0.251 0.000 2.488 440 V HA 0.651 4.784 4.120 0.020 0.000 0.293 440 V C -0.506 175.745 176.094 0.262 0.000 1.027 440 V CA -0.808 61.642 62.300 0.250 0.000 0.862 440 V CB 0.983 32.907 31.823 0.168 0.000 1.008 440 V HN 0.400 nan 8.190 nan 0.000 0.428 441 V N 0.000 120.118 119.914 0.341 0.000 2.409 441 V HA 0.000 4.132 4.120 0.020 0.000 0.244 441 V CA 0.000 62.475 62.300 0.292 0.000 1.235 441 V CB 0.000 32.045 31.823 0.369 0.000 1.184 441 V HN 0.000 nan 8.190 nan 0.000 0.556