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 2nt0_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 R N 0.981 121.430 120.500 -0.085 0.000 2.513 2 R HA 0.517 4.853 4.340 -0.006 0.000 0.301 2 R C -3.036 173.236 176.300 -0.046 0.000 0.968 2 R CA -1.845 54.197 56.100 -0.096 0.000 0.872 2 R CB 2.524 32.617 30.300 -0.344 0.000 1.177 2 R HN 0.331 nan 8.270 nan 0.000 0.444 3 P HA 0.029 nan 4.420 nan 0.000 0.274 3 P C 0.082 177.450 177.300 0.113 0.000 1.246 3 P CA -0.540 62.591 63.100 0.052 0.000 0.795 3 P CB 0.745 32.477 31.700 0.054 0.000 1.006 4 c N 2.475 121.097 118.600 0.036 0.000 2.648 4 c HA 0.224 4.790 4.570 -0.006 0.000 0.419 4 c C 0.531 174.637 174.090 0.027 0.000 1.352 4 c CA -0.206 56.145 56.329 0.037 0.000 1.816 4 c CB -2.127 40.355 42.510 -0.046 0.000 2.598 4 c HN 0.334 nan 8.230 nan 0.000 0.598 5 I N 9.339 129.919 120.570 0.017 0.000 2.291 5 I HA 0.341 4.508 4.170 -0.006 0.000 0.290 5 I C -1.728 174.367 176.117 -0.035 0.000 1.050 5 I CA -1.719 59.535 61.300 -0.077 0.000 1.245 5 I CB 1.201 39.065 38.000 -0.226 0.000 1.405 5 I HN 0.586 nan 8.210 nan 0.000 0.478 6 P HA 0.282 nan 4.420 nan 0.000 0.285 6 P C -1.036 176.239 177.300 -0.042 0.000 1.259 6 P CA -0.779 62.308 63.100 -0.022 0.000 0.794 6 P CB 1.137 32.817 31.700 -0.034 0.000 0.940 7 K N 1.434 121.820 120.400 -0.024 0.000 2.427 7 K HA 0.483 4.799 4.320 -0.006 0.000 0.252 7 K C -0.823 175.710 176.600 -0.111 0.000 0.931 7 K CA -0.595 55.621 56.287 -0.118 0.000 0.793 7 K CB 1.663 34.077 32.500 -0.143 0.000 1.211 7 K HN 0.322 nan 8.250 nan 0.000 0.426 8 S N 2.893 118.460 115.700 -0.222 0.000 2.541 8 S HA 0.519 4.985 4.470 -0.006 0.000 0.283 8 S C -0.564 173.828 174.600 -0.348 0.000 1.196 8 S CA -0.484 57.628 58.200 -0.147 0.000 1.062 8 S CB 0.345 63.472 63.200 -0.121 0.000 1.009 8 S HN 0.573 nan 8.310 nan 0.000 0.502 9 F N 2.076 122.008 119.950 -0.030 0.000 2.817 9 F HA 0.370 4.894 4.527 -0.005 0.000 0.319 9 F C 1.481 177.235 175.800 -0.076 0.000 1.136 9 F CA 0.142 58.126 58.000 -0.027 0.000 1.177 9 F CB 0.876 39.889 39.000 0.022 0.000 1.088 9 F HN 0.889 nan 8.300 nan 0.000 0.520 10 G N -0.463 108.334 108.800 -0.006 0.000 2.157 10 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.248 10 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.248 10 G C -0.050 174.652 174.900 -0.329 0.000 0.979 10 G CA -0.168 44.822 45.100 -0.183 0.000 0.650 10 G HN 0.345 nan 8.290 nan 0.000 0.529 11 Y N 0.371 120.713 120.300 0.070 0.000 2.612 11 Y HA 0.487 5.034 4.550 -0.006 0.000 0.334 11 Y C 2.145 178.073 175.900 0.047 0.000 1.227 11 Y CA 0.139 58.274 58.100 0.060 0.000 1.356 11 Y CB 0.731 39.234 38.460 0.072 0.000 1.534 11 Y HN 0.216 nan 8.280 nan 0.000 0.576 12 S N -1.295 114.550 115.700 0.241 0.000 2.469 12 S HA -0.011 4.456 4.470 -0.006 0.000 0.238 12 S C 0.634 175.286 174.600 0.085 0.000 0.998 12 S CA 0.941 59.209 58.200 0.114 0.000 0.957 12 S CB -0.165 63.090 63.200 0.092 0.000 0.764 12 S HN 0.445 nan 8.310 nan 0.000 0.514 13 S N -0.655 115.145 115.700 0.166 0.000 2.776 13 S HA 0.660 5.126 4.470 -0.006 0.000 0.292 13 S C -0.830 173.864 174.600 0.157 0.000 1.187 13 S CA -0.306 57.974 58.200 0.133 0.000 0.834 13 S CB 1.206 64.548 63.200 0.236 0.000 1.199 13 S HN 0.738 nan 8.310 nan 0.000 0.514 14 V N 0.924 120.915 119.914 0.129 0.000 2.837 14 V HA 0.915 5.032 4.120 -0.006 0.000 0.310 14 V C 0.320 176.518 176.094 0.173 0.000 1.059 14 V CA -0.464 61.907 62.300 0.119 0.000 1.004 14 V CB 0.976 32.826 31.823 0.046 0.000 1.045 14 V HN 0.888 nan 8.190 nan 0.000 0.465 15 V N 0.037 120.056 119.914 0.176 0.000 2.863 15 V HA 0.615 4.732 4.120 -0.006 0.000 0.307 15 V C 0.160 176.355 176.094 0.168 0.000 1.061 15 V CA -0.529 61.889 62.300 0.198 0.000 1.024 15 V CB 1.113 33.043 31.823 0.178 0.000 1.049 15 V HN 1.091 nan 8.190 nan 0.000 0.471 16 c N 3.263 121.981 118.600 0.198 0.000 2.285 16 c HA 0.622 5.188 4.570 -0.006 0.000 0.335 16 c C 0.366 174.524 174.090 0.114 0.000 1.267 16 c CA -0.659 55.750 56.329 0.133 0.000 1.762 16 c CB -0.101 42.502 42.510 0.156 0.000 2.365 16 c HN 0.754 nan 8.230 nan 0.000 0.527 17 V N 3.453 123.421 119.914 0.089 0.000 2.461 17 V HA 0.348 4.464 4.120 -0.006 0.000 0.275 17 V C 0.293 176.295 176.094 -0.154 0.000 1.047 17 V CA -0.046 62.294 62.300 0.067 0.000 0.955 17 V CB 0.546 32.436 31.823 0.112 0.000 0.988 17 V HN 1.070 nan 8.190 nan 0.000 0.471 18 c N 5.105 123.413 118.600 -0.486 0.000 2.779 18 c HA 0.853 5.419 4.570 -0.006 0.000 0.314 18 c C 0.155 173.886 174.090 -0.599 0.000 1.231 18 c CA -0.708 55.215 56.329 -0.676 0.000 1.652 18 c CB 1.627 43.247 42.510 -1.484 0.000 2.198 18 c HN 1.095 nan 8.230 nan 0.000 0.483 19 N N -0.043 118.491 118.700 -0.278 0.000 3.522 19 N HA 0.512 5.249 4.740 -0.006 0.000 0.328 19 N C 0.220 175.748 175.510 0.029 0.000 1.623 19 N CA -0.084 52.910 53.050 -0.093 0.000 0.812 19 N CB 0.126 38.579 38.487 -0.057 0.000 2.008 19 N HN 0.510 nan 8.380 nan 0.000 0.601 20 A N -1.053 121.796 122.820 0.048 0.000 2.015 20 A HA 0.005 4.321 4.320 -0.006 0.000 0.219 20 A C 1.508 179.127 177.584 0.059 0.000 1.163 20 A CA 2.408 54.484 52.037 0.064 0.000 0.646 20 A CB -1.254 17.774 19.000 0.047 0.000 0.806 20 A HN 0.879 nan 8.150 nan 0.000 0.448 21 T N -6.124 108.467 114.554 0.062 0.000 3.010 21 T HA 0.353 4.699 4.350 -0.006 0.000 0.257 21 T C -0.088 174.674 174.700 0.103 0.000 1.020 21 T CA -0.093 62.048 62.100 0.068 0.000 0.938 21 T CB -0.143 68.765 68.868 0.067 0.000 1.049 21 T HN 0.285 nan 8.240 nan 0.000 0.522 22 Y N 0.200 120.474 120.300 -0.043 0.000 2.396 22 Y HA 0.573 5.120 4.550 -0.005 0.000 0.332 22 Y C -1.458 174.375 175.900 -0.112 0.000 1.034 22 Y CA -1.413 56.649 58.100 -0.064 0.000 1.057 22 Y CB 1.836 40.253 38.460 -0.071 0.000 1.220 22 Y HN 0.309 nan 8.280 nan 0.000 0.440 23 c N 6.650 125.008 118.600 -0.403 0.000 3.082 23 c HA 0.368 4.935 4.570 -0.006 0.000 0.324 23 c C -1.368 172.494 174.090 -0.380 0.000 1.210 23 c CA -0.835 55.348 56.329 -0.243 0.000 1.366 23 c CB 0.805 43.241 42.510 -0.123 0.000 1.756 23 c HN 0.933 nan 8.230 nan 0.000 0.485 24 D N 3.061 123.361 120.400 -0.166 0.000 2.443 24 D HA 0.401 5.037 4.640 -0.006 0.000 0.239 24 D C -0.191 175.987 176.300 -0.204 0.000 1.136 24 D CA 0.438 54.347 54.000 -0.153 0.000 0.879 24 D CB 1.098 41.880 40.800 -0.030 0.000 1.195 24 D HN 0.865 nan 8.370 nan 0.000 0.443 25 S N 0.202 115.750 115.700 -0.255 0.000 2.588 25 S HA 0.608 5.074 4.470 -0.006 0.000 0.269 25 S C -1.053 173.387 174.600 -0.267 0.000 1.157 25 S CA -1.072 56.986 58.200 -0.236 0.000 0.824 25 S CB 0.742 63.881 63.200 -0.102 0.000 1.126 25 S HN 0.356 nan 8.310 nan 0.000 0.464 26 F N 1.283 121.272 119.950 0.066 0.000 2.403 26 F HA 0.471 4.994 4.527 -0.005 0.000 0.326 26 F C 0.941 176.783 175.800 0.071 0.000 1.081 26 F CA -0.597 57.459 58.000 0.093 0.000 1.041 26 F CB 0.720 39.783 39.000 0.106 0.000 1.234 26 F HN 0.526 nan 8.300 nan 0.000 0.503 27 D N 1.473 122.054 120.400 0.302 0.000 2.361 27 D HA 0.146 4.782 4.640 -0.006 0.000 0.239 27 D C -2.232 174.185 176.300 0.195 0.000 1.200 27 D CA -0.817 53.299 54.000 0.194 0.000 0.915 27 D CB 0.145 41.036 40.800 0.151 0.000 1.170 27 D HN 0.106 nan 8.370 nan 0.000 0.444 28 P HA 0.080 nan 4.420 nan 0.000 0.265 28 P C -2.370 175.006 177.300 0.127 0.000 1.187 28 P CA -0.639 62.531 63.100 0.116 0.000 0.766 28 P CB -0.403 31.352 31.700 0.092 0.000 0.820 29 P HA 0.065 nan 4.420 nan 0.000 0.264 29 P C -0.549 176.850 177.300 0.165 0.000 1.193 29 P CA 0.528 63.712 63.100 0.140 0.000 0.763 29 P CB 0.282 32.047 31.700 0.108 0.000 0.810 30 T N 2.291 116.956 114.554 0.185 0.000 2.907 30 T HA 0.654 5.000 4.350 -0.006 0.000 0.290 30 T C -0.321 174.519 174.700 0.233 0.000 1.066 30 T CA -0.409 61.801 62.100 0.183 0.000 1.012 30 T CB 0.867 69.779 68.868 0.074 0.000 1.184 30 T HN 0.317 nan 8.240 nan 0.000 0.522 31 F N 0.823 120.788 119.950 0.026 0.000 2.450 31 F HA 0.765 5.289 4.527 -0.006 0.000 0.332 31 F C -2.586 173.152 175.800 -0.103 0.000 1.093 31 F CA -2.951 55.025 58.000 -0.040 0.000 1.003 31 F CB 0.034 38.942 39.000 -0.154 0.000 1.151 31 F HN 0.203 nan 8.300 nan 0.000 0.474 32 P HA 0.266 nan 4.420 nan 0.000 0.275 32 P C -0.672 176.378 177.300 -0.417 0.000 1.227 32 P CA -0.235 62.703 63.100 -0.271 0.000 0.781 32 P CB 1.113 32.797 31.700 -0.026 0.000 0.906 33 A N 3.336 125.912 122.820 -0.405 0.000 2.520 33 A HA 0.101 4.417 4.320 -0.006 0.000 0.235 33 A C 0.367 177.930 177.584 -0.035 0.000 1.065 33 A CA -0.374 51.501 52.037 -0.270 0.000 0.764 33 A CB -0.400 18.485 19.000 -0.191 0.000 1.002 33 A HN 0.664 nan 8.150 nan 0.000 0.502 34 L N 2.139 123.415 121.223 0.088 0.000 2.559 34 L HA 0.367 4.704 4.340 -0.006 0.000 0.282 34 L C 1.384 178.315 176.870 0.101 0.000 1.232 34 L CA 2.244 57.181 54.840 0.161 0.000 0.885 34 L CB 0.095 42.263 42.059 0.182 0.000 1.131 34 L HN 1.644 nan 8.230 nan 0.000 0.498 35 G N 1.728 110.602 108.800 0.122 0.000 2.175 35 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.244 35 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.244 35 G C 0.278 175.211 174.900 0.055 0.000 0.982 35 G CA 0.438 45.584 45.100 0.078 0.000 0.641 35 G HN 1.137 nan 8.290 nan 0.000 0.527 36 T N -1.237 113.352 114.554 0.059 0.000 2.907 36 T HA 0.832 5.179 4.350 -0.006 0.000 0.290 36 T C -0.420 174.355 174.700 0.126 0.000 1.066 36 T CA -0.367 61.725 62.100 -0.012 0.000 1.012 36 T CB 2.506 71.297 68.868 -0.129 0.000 1.184 36 T HN 1.493 nan 8.240 nan 0.000 0.522 37 F N -0.939 119.044 119.950 0.055 0.000 2.577 37 F HA 0.858 5.381 4.527 -0.006 0.000 0.318 37 F C -0.492 175.364 175.800 0.093 0.000 1.065 37 F CA -1.172 56.918 58.000 0.151 0.000 0.929 37 F CB 1.447 40.535 39.000 0.146 0.000 1.237 37 F HN 0.572 nan 8.300 nan 0.000 0.468 38 S N 1.922 117.809 115.700 0.312 0.000 2.578 38 S HA 0.578 5.044 4.470 -0.006 0.000 0.283 38 S C -0.744 173.995 174.600 0.232 0.000 1.195 38 S CA -0.829 57.429 58.200 0.097 0.000 1.050 38 S CB 1.185 64.410 63.200 0.042 0.000 1.012 38 S HN 0.737 nan 8.310 nan 0.000 0.511 39 R N 1.986 122.458 120.500 -0.047 0.000 2.532 39 R HA 0.375 4.711 4.340 -0.006 0.000 0.297 39 R C -1.999 174.032 176.300 -0.449 0.000 0.984 39 R CA -0.437 55.531 56.100 -0.220 0.000 0.884 39 R CB 0.808 31.044 30.300 -0.107 0.000 1.182 39 R HN 0.638 nan 8.270 nan 0.000 0.442 40 Y N 1.787 121.894 120.300 -0.322 0.000 2.341 40 Y HA 0.300 4.846 4.550 -0.007 0.000 0.337 40 Y C 0.055 175.924 175.900 -0.052 0.000 1.014 40 Y CA -0.446 57.557 58.100 -0.161 0.000 1.111 40 Y CB 1.832 40.182 38.460 -0.182 0.000 1.194 40 Y HN 0.539 nan 8.280 nan 0.000 0.462 41 E N 1.906 122.202 120.200 0.161 0.000 2.246 41 E HA 0.592 4.938 4.350 -0.006 0.000 0.266 41 E C -1.531 175.268 176.600 0.332 0.000 0.880 41 E CA -0.557 55.946 56.400 0.171 0.000 0.762 41 E CB 1.176 30.816 29.700 -0.099 0.000 1.180 41 E HN 0.593 nan 8.360 nan 0.000 0.416 42 S N 2.224 118.186 115.700 0.437 0.000 2.503 42 S HA 0.649 5.115 4.470 -0.006 0.000 0.301 42 S C -0.761 174.074 174.600 0.393 0.000 1.087 42 S CA -0.704 57.749 58.200 0.422 0.000 1.042 42 S CB 1.756 65.293 63.200 0.562 0.000 1.043 42 S HN 0.657 nan 8.310 nan 0.000 0.489 43 T N -1.108 113.538 114.554 0.154 0.000 2.903 43 T HA 0.471 4.817 4.350 -0.006 0.000 0.299 43 T C 0.699 174.832 174.700 -0.945 0.000 1.093 43 T CA -0.967 60.997 62.100 -0.227 0.000 1.002 43 T CB 1.646 70.457 68.868 -0.096 0.000 1.127 43 T HN 0.448 nan 8.240 nan 0.000 0.488 44 R N 1.037 120.611 120.500 -1.543 0.000 2.127 44 R HA -0.122 4.214 4.340 -0.006 0.000 0.238 44 R C 2.183 178.132 176.300 -0.585 0.000 1.134 44 R CA 2.193 57.392 56.100 -1.501 0.000 0.975 44 R CB -0.741 28.785 30.300 -1.289 0.000 0.865 44 R HN 0.839 nan 8.270 nan 0.000 0.447 45 S N -1.671 113.806 115.700 -0.372 0.000 2.469 45 S HA 0.007 4.473 4.470 -0.006 0.000 0.238 45 S C 1.336 175.850 174.600 -0.143 0.000 0.998 45 S CA 1.076 59.162 58.200 -0.190 0.000 0.957 45 S CB 0.345 63.474 63.200 -0.117 0.000 0.764 45 S HN 0.576 nan 8.310 nan 0.000 0.514 46 G N 0.300 109.004 108.800 -0.160 0.000 2.613 46 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.199 46 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.199 46 G C -0.007 174.857 174.900 -0.061 0.000 0.991 46 G CA -0.706 44.339 45.100 -0.091 0.000 0.756 46 G HN 0.468 nan 8.290 nan 0.000 0.515 47 R N 0.707 121.179 120.500 -0.046 0.000 2.543 47 R HA 0.557 4.893 4.340 -0.006 0.000 0.277 47 R C -0.215 176.099 176.300 0.024 0.000 1.074 47 R CA -0.009 56.090 56.100 -0.000 0.000 1.076 47 R CB 0.435 30.754 30.300 0.033 0.000 0.993 47 R HN -0.025 nan 8.270 nan 0.000 0.459 48 R N 3.894 124.384 120.500 -0.017 0.000 2.407 48 R HA 0.178 4.515 4.340 -0.006 0.000 0.298 48 R C -0.157 176.191 176.300 0.079 0.000 1.166 48 R CA -0.508 55.525 56.100 -0.112 0.000 1.006 48 R CB 1.066 31.091 30.300 -0.459 0.000 1.145 48 R HN 0.810 nan 8.270 nan 0.000 0.538 49 M N 0.649 120.410 119.600 0.269 0.000 2.206 49 M HA -0.249 4.227 4.480 -0.006 0.000 0.197 49 M C -0.470 176.100 176.300 0.450 0.000 0.375 49 M CA 1.260 56.804 55.300 0.408 0.000 0.410 49 M CB -1.192 31.728 32.600 0.534 0.000 1.204 49 M HN 0.421 nan 8.290 nan 0.000 0.932 50 E N 0.827 121.170 120.200 0.237 0.000 2.338 50 E HA 0.361 4.707 4.350 -0.006 0.000 0.272 50 E C -0.316 176.268 176.600 -0.027 0.000 1.029 50 E CA -0.539 55.930 56.400 0.114 0.000 0.872 50 E CB 1.097 30.820 29.700 0.038 0.000 1.015 50 E HN 0.285 nan 8.360 nan 0.000 0.417 51 L N 2.915 124.061 121.223 -0.128 0.000 2.292 51 L HA 0.285 4.621 4.340 -0.006 0.000 0.284 51 L C -0.491 176.209 176.870 -0.283 0.000 1.065 51 L CA 0.248 54.822 54.840 -0.443 0.000 0.806 51 L CB 1.022 42.833 42.059 -0.414 0.000 1.175 51 L HN 0.566 nan 8.230 nan 0.000 0.431 52 S N 5.536 121.043 115.700 -0.320 0.000 2.661 52 S HA 0.831 5.297 4.470 -0.006 0.000 0.285 52 S C -0.778 173.668 174.600 -0.257 0.000 1.138 52 S CA -0.944 57.124 58.200 -0.219 0.000 0.855 52 S CB 1.762 64.875 63.200 -0.145 0.000 1.136 52 S HN 0.826 nan 8.310 nan 0.000 0.484 53 M N 0.903 120.336 119.600 -0.279 0.000 2.550 53 M HA 0.746 5.222 4.480 -0.006 0.000 0.292 53 M C -0.896 175.051 176.300 -0.588 0.000 1.221 53 M CA -0.018 55.019 55.300 -0.439 0.000 0.873 53 M CB 1.592 33.998 32.600 -0.324 0.000 1.727 53 M HN 1.194 nan 8.290 nan 0.000 0.459 54 G N 2.771 110.886 108.800 -1.141 0.000 2.687 54 G HA2 0.799 4.756 3.960 -0.006 0.000 0.291 54 G HA3 0.799 4.756 3.960 -0.006 0.000 0.291 54 G C -3.371 171.103 174.900 -0.709 0.000 1.420 54 G CA -0.846 43.715 45.100 -0.899 0.000 0.796 54 G HN 0.458 nan 8.290 nan 0.000 0.485 55 P HA 0.445 nan 4.420 nan 0.000 0.282 55 P C -0.463 176.939 177.300 0.170 0.000 1.249 55 P CA -0.397 62.691 63.100 -0.020 0.000 0.806 55 P CB 1.769 33.473 31.700 0.006 0.000 0.984 56 I N 2.926 123.572 120.570 0.128 0.000 2.325 56 I HA 0.147 4.313 4.170 -0.006 0.000 0.291 56 I C 0.950 177.114 176.117 0.079 0.000 1.019 56 I CA -0.493 60.863 61.300 0.094 0.000 1.302 56 I CB 0.712 38.722 38.000 0.017 0.000 1.401 56 I HN 0.165 nan 8.210 nan 0.000 0.485 57 Q N 4.492 124.355 119.800 0.105 0.000 2.259 57 Q HA 0.305 4.642 4.340 -0.006 0.000 0.249 57 Q C 0.778 176.893 176.000 0.191 0.000 0.914 57 Q CA -0.268 55.607 55.803 0.121 0.000 0.904 57 Q CB 1.865 30.666 28.738 0.105 0.000 1.213 57 Q HN 0.818 nan 8.270 nan 0.000 0.428 58 A N 3.256 126.161 122.820 0.142 0.000 2.014 58 A HA -0.067 4.249 4.320 -0.006 0.000 0.218 58 A C 0.312 178.035 177.584 0.231 0.000 1.163 58 A CA 1.031 53.170 52.037 0.171 0.000 0.652 58 A CB 0.077 19.134 19.000 0.096 0.000 0.808 58 A HN 0.760 nan 8.150 nan 0.000 0.449 59 N N -1.741 117.012 118.700 0.088 0.000 2.284 59 N HA 0.476 5.212 4.740 -0.006 0.000 0.289 59 N C -1.163 174.114 175.510 -0.388 0.000 1.179 59 N CA -0.561 52.414 53.050 -0.125 0.000 0.774 59 N CB 1.502 39.943 38.487 -0.078 0.000 1.548 59 N HN 0.360 nan 8.380 nan 0.000 0.473 60 H N 0.203 118.755 119.070 -0.864 0.000 2.856 60 H HA 0.504 5.056 4.556 -0.006 0.000 0.355 60 H C -1.611 173.440 175.328 -0.462 0.000 1.079 60 H CA -0.513 55.068 56.048 -0.778 0.000 1.240 60 H CB 1.393 30.349 29.762 -1.343 0.000 1.701 60 H HN 0.720 nan 8.280 nan 0.000 0.527 61 T N 1.642 115.701 114.554 -0.825 0.000 2.906 61 T HA 0.750 5.096 4.350 -0.006 0.000 0.295 61 T C 0.153 174.442 174.700 -0.685 0.000 1.061 61 T CA -0.333 61.395 62.100 -0.620 0.000 1.000 61 T CB 2.340 71.021 68.868 -0.312 0.000 1.103 61 T HN 0.968 nan 8.240 nan 0.000 0.486 62 G N 0.341 108.895 108.800 -0.411 0.000 2.351 62 G HA2 0.324 4.280 3.960 -0.006 0.000 0.353 62 G HA3 0.324 4.280 3.960 -0.006 0.000 0.353 62 G C 0.158 174.994 174.900 -0.107 0.000 1.358 62 G CA 0.160 45.117 45.100 -0.238 0.000 0.995 62 G HN 1.460 nan 8.290 nan 0.000 0.611 63 T N -1.673 112.857 114.554 -0.039 0.000 3.069 63 T HA 0.522 4.868 4.350 -0.006 0.000 0.252 63 T C 1.445 176.164 174.700 0.031 0.000 1.053 63 T CA 1.237 63.336 62.100 -0.001 0.000 0.964 63 T CB 0.342 69.205 68.868 -0.009 0.000 1.005 63 T HN 1.746 nan 8.240 nan 0.000 0.532 64 G N 1.958 110.790 108.800 0.053 0.000 2.699 64 G HA2 0.411 4.367 3.960 -0.006 0.000 0.246 64 G HA3 0.411 4.367 3.960 -0.006 0.000 0.246 64 G C -0.140 174.794 174.900 0.057 0.000 1.219 64 G CA -0.761 44.373 45.100 0.056 0.000 0.866 64 G HN 0.500 nan 8.290 nan 0.000 0.572 65 L N -0.241 120.998 121.223 0.027 0.000 2.540 65 L HA 0.385 4.721 4.340 -0.006 0.000 0.276 65 L C -0.219 176.648 176.870 -0.006 0.000 1.212 65 L CA -0.065 54.782 54.840 0.012 0.000 0.893 65 L CB 0.631 42.689 42.059 -0.002 0.000 1.138 65 L HN 0.351 nan 8.230 nan 0.000 0.491 66 L N 6.258 127.482 121.223 0.001 0.000 2.356 66 L HA 0.554 4.890 4.340 -0.006 0.000 0.277 66 L C -1.269 175.586 176.870 -0.025 0.000 0.996 66 L CA -0.270 54.557 54.840 -0.023 0.000 0.822 66 L CB 1.441 43.521 42.059 0.034 0.000 1.256 66 L HN 0.573 nan 8.230 nan 0.000 0.413 67 L N 4.812 126.000 121.223 -0.058 0.000 2.265 67 L HA 0.512 4.848 4.340 -0.006 0.000 0.289 67 L C -0.196 176.643 176.870 -0.052 0.000 1.033 67 L CA -0.436 54.378 54.840 -0.043 0.000 0.814 67 L CB 1.372 43.405 42.059 -0.044 0.000 1.203 67 L HN 0.561 nan 8.230 nan 0.000 0.423 68 T N 4.079 118.619 114.554 -0.023 0.000 2.749 68 T HA 0.334 4.680 4.350 -0.006 0.000 0.287 68 T C -0.087 174.614 174.700 0.003 0.000 0.970 68 T CA -0.450 61.632 62.100 -0.031 0.000 0.980 68 T CB 1.337 70.195 68.868 -0.017 0.000 0.924 68 T HN 0.241 nan 8.240 nan 0.000 0.456 69 L N 4.096 125.327 121.223 0.014 0.000 2.499 69 L HA 0.125 4.461 4.340 -0.006 0.000 0.273 69 L C 0.337 177.232 176.870 0.042 0.000 1.195 69 L CA 0.741 55.617 54.840 0.061 0.000 0.882 69 L CB 0.304 42.439 42.059 0.126 0.000 1.133 69 L HN 0.622 nan 8.230 nan 0.000 0.483 70 Q N 7.227 127.061 119.800 0.057 0.000 2.626 70 Q HA 0.256 4.592 4.340 -0.006 0.000 0.239 70 Q C -1.657 174.363 176.000 0.034 0.000 1.101 70 Q CA -1.554 54.275 55.803 0.044 0.000 0.918 70 Q CB 0.913 29.685 28.738 0.056 0.000 1.151 70 Q HN 0.542 nan 8.270 nan 0.000 0.531 71 P HA -0.145 nan 4.420 nan 0.000 0.226 71 P C 0.403 177.694 177.300 -0.015 0.000 1.153 71 P CA 1.042 64.147 63.100 0.009 0.000 0.777 71 P CB 0.558 32.263 31.700 0.007 0.000 0.794 72 E N -0.406 119.780 120.200 -0.024 0.000 2.479 72 E HA 0.054 4.401 4.350 -0.006 0.000 0.193 72 E C 0.616 177.161 176.600 -0.093 0.000 1.049 72 E CA 0.277 56.649 56.400 -0.047 0.000 0.870 72 E CB -0.010 29.671 29.700 -0.033 0.000 0.944 72 E HN 0.521 nan 8.360 nan 0.000 0.492 73 Q N 1.637 121.372 119.800 -0.107 0.000 2.421 73 Q HA 0.191 4.527 4.340 -0.006 0.000 0.242 73 Q C -0.297 175.453 176.000 -0.416 0.000 1.024 73 Q CA -0.116 55.537 55.803 -0.251 0.000 0.891 73 Q CB 0.935 29.597 28.738 -0.126 0.000 1.222 73 Q HN -0.243 nan 8.270 nan 0.000 0.483 74 K N 2.809 122.900 120.400 -0.515 0.000 2.182 74 K HA 0.503 4.819 4.320 -0.006 0.000 0.262 74 K C -0.564 175.685 176.600 -0.584 0.000 0.957 74 K CA -0.211 55.857 56.287 -0.364 0.000 0.842 74 K CB 1.196 33.599 32.500 -0.162 0.000 1.099 74 K HN 0.332 nan 8.250 nan 0.000 0.438 75 F N 0.061 120.027 119.950 0.027 0.000 3.248 75 F HA 0.180 4.704 4.527 -0.006 0.000 0.244 75 F C 0.962 176.794 175.800 0.052 0.000 1.581 75 F CA -0.730 57.292 58.000 0.037 0.000 0.959 75 F CB -0.052 38.944 39.000 -0.007 0.000 1.844 75 F HN 0.325 nan 8.300 nan 0.000 0.343 76 Q N 2.298 122.273 119.800 0.291 0.000 2.368 76 Q HA 0.264 4.600 4.340 -0.006 0.000 0.237 76 Q C -1.369 174.715 176.000 0.140 0.000 0.987 76 Q CA -0.154 55.760 55.803 0.185 0.000 0.896 76 Q CB 1.095 29.928 28.738 0.158 0.000 1.241 76 Q HN 0.490 nan 8.270 nan 0.000 0.485 77 K N 1.043 121.512 120.400 0.115 0.000 2.130 77 K HA 0.413 4.729 4.320 -0.006 0.000 0.268 77 K C -0.736 175.910 176.600 0.077 0.000 0.983 77 K CA -0.772 55.569 56.287 0.090 0.000 0.893 77 K CB 1.866 34.412 32.500 0.076 0.000 1.066 77 K HN 0.406 nan 8.250 nan 0.000 0.450 78 V N 3.780 123.729 119.914 0.059 0.000 2.461 78 V HA 0.012 4.128 4.120 -0.006 0.000 0.275 78 V C 1.193 177.273 176.094 -0.022 0.000 1.047 78 V CA -0.009 62.303 62.300 0.019 0.000 0.955 78 V CB 1.199 33.054 31.823 0.053 0.000 0.988 78 V HN 0.744 nan 8.190 nan 0.000 0.471 79 K N 3.825 124.194 120.400 -0.052 0.000 2.044 79 K HA 0.341 4.657 4.320 -0.006 0.000 0.204 79 K C 0.707 177.189 176.600 -0.196 0.000 1.045 79 K CA 1.447 57.654 56.287 -0.134 0.000 0.951 79 K CB -0.071 32.346 32.500 -0.138 0.000 0.738 79 K HN 0.977 nan 8.250 nan 0.000 0.443 80 G N -2.111 106.528 108.800 -0.268 0.000 2.345 80 G HA2 0.299 4.255 3.960 -0.006 0.000 0.285 80 G HA3 0.299 4.255 3.960 -0.006 0.000 0.285 80 G C -1.612 172.898 174.900 -0.650 0.000 1.297 80 G CA -0.887 44.029 45.100 -0.307 0.000 0.875 80 G HN 0.014 nan 8.290 nan 0.000 0.506 81 F N -0.200 119.707 119.950 -0.072 0.000 2.591 81 F HA 0.814 5.337 4.527 -0.006 0.000 0.309 81 F C 0.768 176.307 175.800 -0.435 0.000 1.098 81 F CA 0.549 58.450 58.000 -0.166 0.000 0.937 81 F CB 2.433 41.364 39.000 -0.115 0.000 1.250 81 F HN 1.204 nan 8.300 nan 0.000 0.447 82 G N 0.341 108.854 108.800 -0.478 0.000 2.512 82 G HA2 0.605 4.561 3.960 -0.006 0.000 0.186 82 G HA3 0.605 4.561 3.960 -0.006 0.000 0.186 82 G C -1.111 173.377 174.900 -0.687 0.000 1.189 82 G CA 0.019 44.426 45.100 -1.155 0.000 0.994 82 G HN 1.086 nan 8.290 nan 0.000 0.506 83 G N -1.535 107.091 108.800 -0.290 0.000 2.663 83 G HA2 0.747 4.703 3.960 -0.006 0.000 0.299 83 G HA3 0.747 4.703 3.960 -0.006 0.000 0.299 83 G C -1.247 173.702 174.900 0.082 0.000 1.372 83 G CA 0.489 45.564 45.100 -0.042 0.000 0.781 83 G HN 1.718 nan 8.290 nan 0.000 0.491 84 A N -0.183 122.699 122.820 0.104 0.000 2.276 84 A HA 0.625 4.941 4.320 -0.006 0.000 0.316 84 A C -0.074 177.535 177.584 0.041 0.000 1.229 84 A CA -0.590 51.537 52.037 0.149 0.000 0.851 84 A CB 1.172 20.353 19.000 0.302 0.000 1.165 84 A HN 0.721 nan 8.150 nan 0.000 0.513 85 M N 4.127 123.790 119.600 0.106 0.000 3.422 85 M HA 0.182 4.658 4.480 -0.006 0.000 0.248 85 M C 0.712 177.038 176.300 0.043 0.000 1.433 85 M CA -0.102 55.243 55.300 0.076 0.000 1.592 85 M CB -1.026 31.648 32.600 0.124 0.000 1.078 85 M HN 0.756 nan 8.290 nan 0.000 0.578 86 T N -1.381 113.119 114.554 -0.091 0.000 2.788 86 T HA 0.228 4.574 4.350 -0.006 0.000 0.287 86 T C 0.857 175.537 174.700 -0.033 0.000 1.007 86 T CA -0.687 61.337 62.100 -0.127 0.000 1.005 86 T CB 0.654 69.291 68.868 -0.386 0.000 1.012 86 T HN 0.464 nan 8.240 nan 0.000 0.530 87 D N 0.846 121.252 120.400 0.009 0.000 2.123 87 D HA -0.090 4.546 4.640 -0.006 0.000 0.196 87 D C 2.353 178.674 176.300 0.036 0.000 0.992 87 D CA 1.741 55.774 54.000 0.056 0.000 0.833 87 D CB -0.854 40.008 40.800 0.103 0.000 0.954 87 D HN 0.730 nan 8.370 nan 0.000 0.455 88 A N 0.979 123.818 122.820 0.032 0.000 1.902 88 A HA -0.048 4.268 4.320 -0.006 0.000 0.217 88 A C 2.319 179.901 177.584 -0.003 0.000 1.181 88 A CA 2.279 54.350 52.037 0.056 0.000 0.623 88 A CB -0.706 18.398 19.000 0.173 0.000 0.818 88 A HN 0.246 nan 8.150 nan 0.000 0.443 89 A N -0.133 122.647 122.820 -0.067 0.000 1.877 89 A HA 0.176 4.492 4.320 -0.006 0.000 0.216 89 A C 2.532 180.108 177.584 -0.014 0.000 1.186 89 A CA 2.131 54.132 52.037 -0.061 0.000 0.620 89 A CB -1.093 17.853 19.000 -0.090 0.000 0.822 89 A HN 1.064 nan 8.150 nan 0.000 0.443 90 A N -0.578 122.242 122.820 -0.000 0.000 1.902 90 A HA -0.020 4.296 4.320 -0.006 0.000 0.217 90 A C 2.153 179.742 177.584 0.009 0.000 1.181 90 A CA 1.726 53.770 52.037 0.013 0.000 0.623 90 A CB -0.643 18.373 19.000 0.028 0.000 0.818 90 A HN 0.711 nan 8.150 nan 0.000 0.443 91 L N 0.502 121.733 121.223 0.014 0.000 2.017 91 L HA -0.188 4.149 4.340 -0.006 0.000 0.208 91 L C 1.952 178.826 176.870 0.007 0.000 1.073 91 L CA 2.314 57.163 54.840 0.015 0.000 0.745 91 L CB -0.724 41.352 42.059 0.028 0.000 0.894 91 L HN 0.350 nan 8.230 nan 0.000 0.432 92 N N -0.175 118.527 118.700 0.004 0.000 2.084 92 N HA -0.201 4.535 4.740 -0.006 0.000 0.190 92 N C 1.925 177.422 175.510 -0.022 0.000 1.030 92 N CA 1.868 54.914 53.050 -0.006 0.000 0.849 92 N CB -0.431 38.050 38.487 -0.009 0.000 1.012 92 N HN 0.511 nan 8.380 nan 0.000 0.423 93 I N 1.164 121.717 120.570 -0.030 0.000 2.226 93 I HA -0.145 4.021 4.170 -0.006 0.000 0.245 93 I C 1.828 177.923 176.117 -0.037 0.000 1.100 93 I CA 1.268 62.535 61.300 -0.055 0.000 1.374 93 I CB -0.245 37.729 38.000 -0.044 0.000 1.057 93 I HN 0.025 nan 8.210 nan 0.000 0.413 94 L N 0.505 121.718 121.223 -0.017 0.000 2.478 94 L HA 0.058 4.394 4.340 -0.006 0.000 0.223 94 L C 2.391 179.258 176.870 -0.005 0.000 1.140 94 L CA 0.719 55.553 54.840 -0.010 0.000 0.842 94 L CB -0.631 41.425 42.059 -0.004 0.000 0.953 94 L HN 0.360 nan 8.230 nan 0.000 0.452 95 A N -0.386 122.431 122.820 -0.005 0.000 2.167 95 A HA 0.141 4.457 4.320 -0.006 0.000 0.214 95 A C 1.088 178.674 177.584 0.003 0.000 1.151 95 A CA 0.173 52.210 52.037 0.000 0.000 0.735 95 A CB -0.201 18.800 19.000 0.003 0.000 0.802 95 A HN 0.242 nan 8.150 nan 0.000 0.467 96 L N 0.633 121.856 121.223 -0.001 0.000 2.456 96 L HA 0.242 4.579 4.340 -0.006 0.000 0.257 96 L C 1.125 178.004 176.870 0.014 0.000 1.162 96 L CA -0.446 54.401 54.840 0.012 0.000 0.808 96 L CB 0.968 43.035 42.059 0.014 0.000 1.136 96 L HN 0.353 nan 8.230 nan 0.000 0.466 97 S N 0.339 116.054 115.700 0.026 0.000 2.579 97 S HA 0.163 4.629 4.470 -0.006 0.000 0.275 97 S C -1.939 172.675 174.600 0.023 0.000 1.345 97 S CA -1.023 57.191 58.200 0.023 0.000 1.031 97 S CB 0.911 64.127 63.200 0.026 0.000 0.892 97 S HN 0.392 nan 8.310 nan 0.000 0.529 98 P HA -0.072 nan 4.420 nan 0.000 0.216 98 P C -1.526 175.788 177.300 0.023 0.000 1.157 98 P CA 1.514 64.623 63.100 0.015 0.000 0.880 98 P CB -1.121 30.586 31.700 0.012 0.000 0.791 99 P HA -0.112 nan 4.420 nan 0.000 0.217 99 P C 1.407 178.748 177.300 0.068 0.000 1.150 99 P CA 1.791 64.916 63.100 0.042 0.000 0.832 99 P CB -0.638 31.086 31.700 0.040 0.000 0.787 100 A N -0.101 122.771 122.820 0.087 0.000 1.902 100 A HA -0.266 4.050 4.320 -0.006 0.000 0.217 100 A C 2.273 179.905 177.584 0.081 0.000 1.181 100 A CA 1.670 53.807 52.037 0.167 0.000 0.623 100 A CB -1.411 17.693 19.000 0.174 0.000 0.818 100 A HN 0.181 nan 8.150 nan 0.000 0.443 101 Q N -0.204 119.601 119.800 0.009 0.000 2.096 101 Q HA -0.185 4.151 4.340 -0.006 0.000 0.204 101 Q C 1.838 177.812 176.000 -0.042 0.000 0.982 101 Q CA 1.549 57.321 55.803 -0.052 0.000 0.850 101 Q CB -0.262 28.462 28.738 -0.024 0.000 0.901 101 Q HN 0.650 nan 8.270 nan 0.000 0.422 102 N N 0.490 119.193 118.700 0.006 0.000 2.166 102 N HA -0.114 4.622 4.740 -0.006 0.000 0.186 102 N C 1.815 177.348 175.510 0.038 0.000 1.019 102 N CA 0.992 54.056 53.050 0.024 0.000 0.856 102 N CB -0.134 38.371 38.487 0.030 0.000 0.993 102 N HN 0.249 nan 8.380 nan 0.000 0.426 103 L N 0.618 121.882 121.223 0.067 0.000 2.109 103 L HA -0.046 4.290 4.340 -0.006 0.000 0.207 103 L C 2.417 179.342 176.870 0.091 0.000 1.086 103 L CA 0.464 55.382 54.840 0.130 0.000 0.760 103 L CB -0.369 41.832 42.059 0.237 0.000 0.910 103 L HN 0.118 nan 8.230 nan 0.000 0.437 104 L N -0.175 120.921 121.223 -0.213 0.000 1.994 104 L HA -0.249 4.088 4.340 -0.006 0.000 0.208 104 L C 2.513 179.270 176.870 -0.188 0.000 1.071 104 L CA 1.506 55.947 54.840 -0.664 0.000 0.745 104 L CB -0.110 41.286 42.059 -1.105 0.000 0.892 104 L HN 0.172 nan 8.230 nan 0.000 0.431 105 L N -0.404 120.815 121.223 -0.007 0.000 2.046 105 L HA -0.255 4.082 4.340 -0.006 0.000 0.208 105 L C 2.638 179.685 176.870 0.294 0.000 1.077 105 L CA 1.493 56.477 54.840 0.240 0.000 0.747 105 L CB -0.496 41.662 42.059 0.165 0.000 0.896 105 L HN 0.234 nan 8.230 nan 0.000 0.432 106 K N -0.441 120.051 120.400 0.152 0.000 2.097 106 K HA -0.122 4.194 4.320 -0.006 0.000 0.206 106 K C 2.287 178.958 176.600 0.118 0.000 1.049 106 K CA 1.438 57.813 56.287 0.145 0.000 0.933 106 K CB -0.131 32.427 32.500 0.096 0.000 0.717 106 K HN 0.145 nan 8.250 nan 0.000 0.442 107 S N 0.232 115.961 115.700 0.048 0.000 2.374 107 S HA -0.175 4.292 4.470 -0.006 0.000 0.227 107 S C 1.764 176.390 174.600 0.043 0.000 1.037 107 S CA 1.374 59.583 58.200 0.015 0.000 1.024 107 S CB -0.292 62.774 63.200 -0.223 0.000 0.861 107 S HN 0.346 nan 8.310 nan 0.000 0.456 108 Y N -1.121 119.106 120.300 -0.122 0.000 2.269 108 Y HA 0.095 4.641 4.550 -0.006 0.000 0.294 108 Y C 1.619 177.081 175.900 -0.730 0.000 1.120 108 Y CA 0.642 58.328 58.100 -0.689 0.000 1.159 108 Y CB 0.098 37.920 38.460 -1.064 0.000 1.024 108 Y HN 0.216 nan 8.280 nan 0.000 0.532 109 F N -2.127 117.895 119.950 0.120 0.000 2.712 109 F HA 0.162 4.685 4.527 -0.006 0.000 0.297 109 F C 1.298 177.144 175.800 0.077 0.000 1.114 109 F CA -0.222 57.846 58.000 0.114 0.000 1.305 109 F CB 0.063 39.134 39.000 0.118 0.000 1.086 109 F HN -0.309 nan 8.300 nan 0.000 0.599 110 S N 1.001 116.831 115.700 0.216 0.000 2.603 110 S HA 0.010 4.477 4.470 -0.006 0.000 0.268 110 S C 1.478 176.131 174.600 0.089 0.000 1.317 110 S CA -0.313 57.974 58.200 0.145 0.000 1.012 110 S CB 0.708 63.987 63.200 0.131 0.000 0.926 110 S HN 0.540 nan 8.310 nan 0.000 0.539 111 E N 1.593 121.833 120.200 0.068 0.000 2.265 111 E HA -0.204 4.142 4.350 -0.006 0.000 0.196 111 E C 1.258 177.899 176.600 0.069 0.000 0.996 111 E CA 1.436 57.853 56.400 0.027 0.000 0.832 111 E CB -0.309 29.410 29.700 0.032 0.000 0.756 111 E HN 0.896 nan 8.360 nan 0.000 0.491 112 E N 1.083 121.363 120.200 0.133 0.000 2.502 112 E HA 0.096 4.443 4.350 -0.006 0.000 0.194 112 E C 0.977 177.788 176.600 0.352 0.000 1.062 112 E CA 0.399 56.937 56.400 0.230 0.000 0.867 112 E CB 0.430 30.220 29.700 0.150 0.000 0.888 112 E HN 0.258 nan 8.360 nan 0.000 0.510 113 G N 1.997 110.950 108.800 0.255 0.000 3.175 113 G HA2 0.366 4.323 3.960 -0.006 0.000 0.153 113 G HA3 0.366 4.323 3.960 -0.006 0.000 0.153 113 G C 0.676 175.654 174.900 0.130 0.000 1.216 113 G CA -0.312 44.955 45.100 0.278 0.000 0.943 113 G HN 0.257 nan 8.290 nan 0.000 0.611 114 I N -2.242 118.299 120.570 -0.048 0.000 3.941 114 I HA 0.494 4.661 4.170 -0.006 0.000 0.335 114 I C 1.172 177.152 176.117 -0.228 0.000 1.402 114 I CA 0.261 61.399 61.300 -0.270 0.000 1.112 114 I CB 0.394 38.115 38.000 -0.465 0.000 1.043 114 I HN 0.775 nan 8.210 nan 0.000 0.395 115 G N 1.362 110.089 108.800 -0.121 0.000 2.305 115 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.287 115 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.287 115 G C 0.038 175.010 174.900 0.119 0.000 1.036 115 G CA -0.053 45.034 45.100 -0.021 0.000 0.887 115 G HN 0.661 nan 8.290 nan 0.000 0.505 116 Y N 0.237 120.466 120.300 -0.118 0.000 2.811 116 Y HA 0.002 4.548 4.550 -0.006 0.000 0.334 116 Y C 1.639 177.597 175.900 0.097 0.000 1.247 116 Y CA 0.559 58.604 58.100 -0.093 0.000 1.526 116 Y CB 0.523 38.707 38.460 -0.461 0.000 1.284 116 Y HN 0.498 nan 8.280 nan 0.000 0.586 117 N N 2.837 121.653 118.700 0.193 0.000 2.240 117 N HA 0.150 4.886 4.740 -0.006 0.000 0.240 117 N C -1.126 174.429 175.510 0.075 0.000 1.277 117 N CA 0.166 53.306 53.050 0.149 0.000 0.873 117 N CB 0.428 38.956 38.487 0.069 0.000 1.222 117 N HN 0.295 nan 8.380 nan 0.000 0.507 118 I N 1.375 121.993 120.570 0.080 0.000 2.533 118 I HA 0.470 4.636 4.170 -0.006 0.000 0.290 118 I C -0.688 175.524 176.117 0.158 0.000 1.056 118 I CA -0.670 60.677 61.300 0.078 0.000 1.057 118 I CB 2.191 40.233 38.000 0.070 0.000 1.240 118 I HN -0.092 nan 8.210 nan 0.000 0.423 119 I N 5.184 125.871 120.570 0.195 0.000 2.418 119 I HA 0.401 4.567 4.170 -0.006 0.000 0.287 119 I C 0.120 176.389 176.117 0.252 0.000 1.008 119 I CA -0.644 60.789 61.300 0.221 0.000 1.104 119 I CB 2.125 40.242 38.000 0.196 0.000 1.264 119 I HN 0.491 nan 8.210 nan 0.000 0.438 120 R N 5.436 126.096 120.500 0.267 0.000 2.308 120 R HA 0.606 4.942 4.340 -0.006 0.000 0.305 120 R C -1.383 175.124 176.300 0.344 0.000 1.053 120 R CA -0.337 55.961 56.100 0.330 0.000 0.957 120 R CB 1.110 31.610 30.300 0.334 0.000 1.022 120 R HN 0.461 nan 8.270 nan 0.000 0.461 121 V N 7.620 127.772 119.914 0.397 0.000 2.350 121 V HA 0.337 4.453 4.120 -0.006 0.000 0.285 121 V C -2.201 174.093 176.094 0.334 0.000 1.014 121 V CA -2.223 60.310 62.300 0.389 0.000 0.831 121 V CB 1.549 33.694 31.823 0.537 0.000 1.000 121 V HN 0.842 nan 8.190 nan 0.000 0.433 122 P HA 0.221 nan 4.420 nan 0.000 0.268 122 P C -0.251 177.144 177.300 0.159 0.000 1.204 122 P CA -0.001 63.259 63.100 0.266 0.000 0.768 122 P CB 0.396 32.092 31.700 -0.007 0.000 0.842 123 M N 3.387 122.991 119.600 0.006 0.000 2.383 123 M HA 0.396 4.873 4.480 -0.006 0.000 0.337 123 M C 0.753 177.012 176.300 -0.068 0.000 1.422 123 M CA 0.286 55.508 55.300 -0.129 0.000 1.333 123 M CB -0.682 31.592 32.600 -0.544 0.000 1.488 123 M HN 0.597 nan 8.290 nan 0.000 0.454 124 A N 1.771 124.507 122.820 -0.141 0.000 5.950 124 A HA -0.167 4.149 4.320 -0.006 0.000 0.259 124 A C 0.306 177.632 177.584 -0.429 0.000 2.176 124 A CA 0.391 52.149 52.037 -0.464 0.000 0.709 124 A CB -1.718 16.730 19.000 -0.919 0.000 1.054 124 A HN 0.891 nan 8.150 nan 0.000 0.357 125 S N -0.283 114.883 115.700 -0.890 0.000 2.601 125 S HA 0.643 5.109 4.470 -0.006 0.000 0.271 125 S C 0.505 174.840 174.600 -0.443 0.000 1.305 125 S CA 0.265 57.973 58.200 -0.819 0.000 1.022 125 S CB 0.703 63.182 63.200 -1.203 0.000 0.940 125 S HN 2.557 nan 8.310 nan 0.000 0.525 126 C N 0.532 119.584 119.300 -0.414 0.000 3.301 126 C HA 0.654 5.110 4.460 -0.006 0.000 0.367 126 C C 1.372 176.288 174.990 -0.125 0.000 1.980 126 C CA 0.037 58.759 59.018 -0.494 0.000 1.349 126 C CB 0.557 27.422 27.740 -1.459 0.000 2.412 126 C HN 0.880 nan 8.230 nan 0.000 0.451 127 D N 0.819 121.041 120.400 -0.297 0.000 2.144 127 D HA -0.123 4.513 4.640 -0.006 0.000 0.199 127 D C 0.697 176.752 176.300 -0.407 0.000 0.984 127 D CA 1.239 54.929 54.000 -0.517 0.000 0.834 127 D CB -0.573 39.349 40.800 -1.463 0.000 0.955 127 D HN 0.599 nan 8.370 nan 0.000 0.465 128 F N 1.334 121.175 119.950 -0.181 0.000 2.705 128 F HA 0.278 4.801 4.527 -0.007 0.000 0.355 128 F C 0.377 176.113 175.800 -0.106 0.000 1.172 128 F CA 0.029 57.934 58.000 -0.159 0.000 1.332 128 F CB -0.098 38.701 39.000 -0.334 0.000 1.621 128 F HN -0.236 nan 8.300 nan 0.000 0.605 129 S N 0.152 115.895 115.700 0.072 0.000 2.618 129 S HA 0.428 4.894 4.470 -0.006 0.000 0.277 129 S C 0.860 175.538 174.600 0.129 0.000 1.138 129 S CA -0.767 57.484 58.200 0.085 0.000 0.844 129 S CB 1.726 64.927 63.200 0.002 0.000 1.127 129 S HN 0.395 nan 8.310 nan 0.000 0.474 130 I N -0.722 119.907 120.570 0.099 0.000 3.603 130 I HA 0.354 4.520 4.170 -0.006 0.000 0.297 130 I C 0.632 176.765 176.117 0.026 0.000 1.269 130 I CA 0.130 61.488 61.300 0.097 0.000 1.361 130 I CB -0.069 37.978 38.000 0.077 0.000 1.063 130 I HN 0.501 nan 8.210 nan 0.000 0.448 131 R N 1.009 121.461 120.500 -0.079 0.000 2.734 131 R HA 0.484 4.820 4.340 -0.006 0.000 0.271 131 R C -1.034 175.036 176.300 -0.383 0.000 1.021 131 R CA -0.409 55.551 56.100 -0.233 0.000 0.893 131 R CB 0.788 31.053 30.300 -0.058 0.000 1.244 131 R HN 0.078 nan 8.270 nan 0.000 0.464 132 T N -0.488 113.759 114.554 -0.512 0.000 2.875 132 T HA 0.651 4.997 4.350 -0.006 0.000 0.284 132 T C -0.531 174.060 174.700 -0.181 0.000 0.995 132 T CA -0.516 61.275 62.100 -0.515 0.000 1.060 132 T CB 0.600 69.109 68.868 -0.598 0.000 0.967 132 T HN 0.635 nan 8.240 nan 0.000 0.476 133 Y N -1.190 118.986 120.300 -0.207 0.000 2.641 133 Y HA 0.694 5.241 4.550 -0.006 0.000 0.333 133 Y C -0.428 175.378 175.900 -0.156 0.000 1.174 133 Y CA -1.151 56.862 58.100 -0.146 0.000 1.057 133 Y CB 0.713 39.101 38.460 -0.120 0.000 1.322 133 Y HN 0.965 nan 8.280 nan 0.000 0.457 134 T N -2.579 111.991 114.554 0.026 0.000 2.807 134 T HA 0.424 4.770 4.350 -0.006 0.000 0.277 134 T C -0.346 174.391 174.700 0.061 0.000 1.006 134 T CA -0.670 61.403 62.100 -0.045 0.000 1.006 134 T CB 0.984 69.871 68.868 0.031 0.000 1.274 134 T HN 0.759 nan 8.240 nan 0.000 0.569 135 Y N -0.063 120.335 120.300 0.164 0.000 2.529 135 Y HA 0.487 5.033 4.550 -0.006 0.000 0.290 135 Y C 1.514 177.264 175.900 -0.251 0.000 1.177 135 Y CA -0.192 57.713 58.100 -0.326 0.000 1.305 135 Y CB 0.359 38.103 38.460 -1.193 0.000 1.047 135 Y HN 0.781 nan 8.280 nan 0.000 0.522 136 A N -0.252 122.750 122.820 0.303 0.000 3.409 136 A HA 0.252 4.569 4.320 -0.006 0.000 0.282 136 A C -0.310 177.584 177.584 0.516 0.000 1.064 136 A CA -0.488 51.809 52.037 0.433 0.000 0.889 136 A CB -0.169 19.257 19.000 0.710 0.000 1.251 136 A HN 0.141 nan 8.150 nan 0.000 0.538 137 D N 0.511 121.107 120.400 0.326 0.000 2.349 137 D HA 0.014 4.650 4.640 -0.006 0.000 0.215 137 D C 0.307 176.744 176.300 0.229 0.000 1.016 137 D CA 0.833 55.017 54.000 0.306 0.000 0.870 137 D CB 0.370 41.273 40.800 0.172 0.000 0.917 137 D HN 0.420 nan 8.370 nan 0.000 0.524 138 T N 3.598 118.235 114.554 0.137 0.000 2.784 138 T HA 0.133 4.480 4.350 -0.006 0.000 0.291 138 T C -2.385 172.084 174.700 -0.385 0.000 0.942 138 T CA -0.995 61.072 62.100 -0.056 0.000 1.161 138 T CB 1.099 69.941 68.868 -0.044 0.000 0.885 138 T HN -0.041 nan 8.240 nan 0.000 0.534 139 P HA 0.120 nan 4.420 nan 0.000 0.268 139 P C 0.171 176.849 177.300 -1.037 0.000 1.204 139 P CA 0.082 62.743 63.100 -0.731 0.000 0.768 139 P CB 0.293 31.842 31.700 -0.252 0.000 0.842 140 D N -0.068 119.322 120.400 -1.683 0.000 2.945 140 D HA -0.196 4.441 4.640 -0.006 0.000 0.225 140 D C -0.060 175.417 176.300 -1.372 0.000 1.158 140 D CA 1.014 54.176 54.000 -1.397 0.000 0.805 140 D CB -1.577 38.965 40.800 -0.431 0.000 1.098 140 D HN 0.484 nan 8.370 nan 0.000 0.426 141 D N -0.551 118.840 120.400 -1.681 0.000 2.801 141 D HA 0.111 4.747 4.640 -0.006 0.000 0.232 141 D C 1.154 177.277 176.300 -0.294 0.000 1.128 141 D CA -0.288 53.310 54.000 -0.670 0.000 1.003 141 D CB -0.815 39.798 40.800 -0.312 0.000 1.110 141 D HN 0.158 nan 8.370 nan 0.000 0.477 142 F N 0.178 120.128 119.950 -0.000 0.000 2.202 142 F HA -0.163 4.360 4.527 -0.006 0.000 0.301 142 F C 2.410 178.355 175.800 0.242 0.000 1.082 142 F CA 0.766 58.913 58.000 0.245 0.000 1.313 142 F CB -0.010 39.067 39.000 0.129 0.000 1.024 142 F HN 0.267 nan 8.300 nan 0.000 0.495 143 Q N 0.140 120.130 119.800 0.317 0.000 2.472 143 Q HA 0.009 4.345 4.340 -0.006 0.000 0.208 143 Q C 1.206 177.371 176.000 0.275 0.000 0.958 143 Q CA 0.433 56.391 55.803 0.259 0.000 0.932 143 Q CB -0.067 28.786 28.738 0.192 0.000 1.007 143 Q HN 0.539 nan 8.270 nan 0.000 0.508 144 L N 0.268 121.687 121.223 0.327 0.000 3.843 144 L HA -0.319 4.017 4.340 -0.006 0.000 0.411 144 L C 1.183 178.236 176.870 0.306 0.000 1.205 144 L CA 0.354 55.417 54.840 0.372 0.000 0.945 144 L CB -1.753 40.527 42.059 0.368 0.000 1.929 144 L HN 0.327 nan 8.230 nan 0.000 0.934 145 H N 0.832 120.003 119.070 0.169 0.000 2.387 145 H HA -0.051 4.501 4.556 -0.006 0.000 0.299 145 H C 1.665 177.079 175.328 0.143 0.000 1.099 145 H CA 2.262 58.385 56.048 0.126 0.000 1.315 145 H CB 0.238 30.047 29.762 0.078 0.000 1.380 145 H HN 0.427 nan 8.280 nan 0.000 0.513 146 N N -0.052 118.758 118.700 0.184 0.000 2.279 146 N HA -0.031 4.705 4.740 -0.006 0.000 0.226 146 N C -0.737 174.891 175.510 0.196 0.000 1.126 146 N CA -0.153 52.977 53.050 0.133 0.000 0.846 146 N CB 0.017 38.585 38.487 0.135 0.000 1.050 146 N HN 0.195 nan 8.380 nan 0.000 0.502 147 F N 2.745 122.754 119.950 0.098 0.000 2.543 147 F HA 0.075 4.598 4.527 -0.006 0.000 0.375 147 F C 0.566 176.393 175.800 0.044 0.000 1.075 147 F CA -0.019 58.045 58.000 0.106 0.000 1.225 147 F CB 0.467 39.505 39.000 0.065 0.000 1.099 147 F HN -0.054 nan 8.300 nan 0.000 0.561 148 S N 5.760 121.318 115.700 -0.236 0.000 2.567 148 S HA 0.542 5.008 4.470 -0.006 0.000 0.270 148 S C -1.370 173.095 174.600 -0.226 0.000 1.152 148 S CA -1.273 56.861 58.200 -0.110 0.000 0.835 148 S CB 1.012 64.212 63.200 0.001 0.000 1.115 148 S HN 0.678 nan 8.310 nan 0.000 0.459 149 L N 2.479 123.615 121.223 -0.144 0.000 2.319 149 L HA 0.486 4.823 4.340 -0.006 0.000 0.280 149 L C -1.726 175.131 176.870 -0.021 0.000 1.099 149 L CA -1.523 53.262 54.840 -0.091 0.000 0.828 149 L CB 0.253 42.224 42.059 -0.147 0.000 1.150 149 L HN 0.591 nan 8.230 nan 0.000 0.442 150 P HA 0.178 nan 4.420 nan 0.000 0.293 150 P C 0.130 177.365 177.300 -0.107 0.000 1.304 150 P CA -0.525 62.514 63.100 -0.101 0.000 0.767 150 P CB 1.019 32.557 31.700 -0.271 0.000 1.247 151 E N -0.280 119.843 120.200 -0.129 0.000 2.153 151 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 151 E C 1.634 178.183 176.600 -0.085 0.000 0.988 151 E CA 1.267 57.609 56.400 -0.095 0.000 0.811 151 E CB -0.157 29.493 29.700 -0.083 0.000 0.746 151 E HN 0.465 nan 8.360 nan 0.000 0.466 152 E N 0.925 121.053 120.200 -0.121 0.000 2.147 152 E HA -0.215 4.131 4.350 -0.006 0.000 0.199 152 E C 1.334 177.958 176.600 0.041 0.000 1.005 152 E CA 1.792 58.170 56.400 -0.037 0.000 0.810 152 E CB -0.072 29.608 29.700 -0.032 0.000 0.736 152 E HN 0.329 nan 8.360 nan 0.000 0.460 153 D N -1.530 118.897 120.400 0.045 0.000 2.202 153 D HA -0.064 4.573 4.640 -0.006 0.000 0.214 153 D C 1.984 178.200 176.300 -0.140 0.000 0.967 153 D CA 1.795 55.818 54.000 0.039 0.000 0.871 153 D CB -0.270 40.589 40.800 0.099 0.000 1.020 153 D HN 0.263 nan 8.370 nan 0.000 0.474 154 T N -1.486 112.965 114.554 -0.171 0.000 2.951 154 T HA 0.016 4.362 4.350 -0.006 0.000 0.268 154 T C 1.604 176.247 174.700 -0.095 0.000 1.073 154 T CA 0.642 62.617 62.100 -0.209 0.000 1.134 154 T CB 0.098 68.885 68.868 -0.134 0.000 0.884 154 T HN -0.148 nan 8.240 nan 0.000 0.479 155 K N 0.265 120.628 120.400 -0.062 0.000 2.348 155 K HA 0.446 4.763 4.320 -0.006 0.000 0.194 155 K C 1.797 178.384 176.600 -0.022 0.000 1.052 155 K CA 0.274 56.541 56.287 -0.033 0.000 1.004 155 K CB 0.202 32.685 32.500 -0.030 0.000 0.873 155 K HN 0.400 nan 8.250 nan 0.000 0.523 156 L N -0.391 120.820 121.223 -0.020 0.000 2.777 156 L HA 0.151 4.487 4.340 -0.006 0.000 0.172 156 L C 1.994 178.868 176.870 0.007 0.000 1.179 156 L CA 0.175 55.014 54.840 -0.001 0.000 0.859 156 L CB -0.157 41.909 42.059 0.011 0.000 1.269 156 L HN -0.154 nan 8.230 nan 0.000 0.511 157 K N 0.656 121.073 120.400 0.027 0.000 2.031 157 K HA 0.008 4.324 4.320 -0.006 0.000 0.205 157 K C 2.022 178.624 176.600 0.004 0.000 1.049 157 K CA 1.305 57.628 56.287 0.061 0.000 0.939 157 K CB -0.062 32.537 32.500 0.165 0.000 0.717 157 K HN 0.127 nan 8.250 nan 0.000 0.438 158 I N 1.142 121.667 120.570 -0.075 0.000 2.179 158 I HA -0.195 3.971 4.170 -0.006 0.000 0.242 158 I C -1.030 175.018 176.117 -0.115 0.000 1.088 158 I CA 1.083 62.258 61.300 -0.208 0.000 1.357 158 I CB -0.939 36.804 38.000 -0.428 0.000 1.051 158 I HN 0.077 nan 8.210 nan 0.000 0.409 159 P HA -0.160 nan 4.420 nan 0.000 0.216 159 P C 1.929 179.243 177.300 0.024 0.000 1.150 159 P CA 1.492 64.630 63.100 0.063 0.000 0.837 159 P CB -0.004 31.714 31.700 0.030 0.000 0.786 160 L N -1.555 119.659 121.223 -0.016 0.000 2.093 160 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 160 L C 2.431 179.243 176.870 -0.097 0.000 1.085 160 L CA 1.147 55.966 54.840 -0.034 0.000 0.755 160 L CB -0.666 41.386 42.059 -0.013 0.000 0.904 160 L HN -0.080 nan 8.230 nan 0.000 0.435 161 I N -1.080 119.417 120.570 -0.121 0.000 2.179 161 I HA -0.315 3.851 4.170 -0.006 0.000 0.242 161 I C 2.635 178.624 176.117 -0.214 0.000 1.088 161 I CA 1.058 62.238 61.300 -0.200 0.000 1.357 161 I CB -0.481 37.412 38.000 -0.177 0.000 1.051 161 I HN 0.308 nan 8.210 nan 0.000 0.409 162 H N 0.934 119.944 119.070 -0.100 0.000 2.353 162 H HA -0.093 4.460 4.556 -0.006 0.000 0.300 162 H C 2.483 177.749 175.328 -0.104 0.000 1.090 162 H CA 1.423 57.418 56.048 -0.090 0.000 1.327 162 H CB -0.180 29.545 29.762 -0.062 0.000 1.383 162 H HN 0.300 nan 8.280 nan 0.000 0.508 163 R N 0.254 120.767 120.500 0.022 0.000 2.075 163 R HA -0.034 4.302 4.340 -0.006 0.000 0.232 163 R C 2.597 178.834 176.300 -0.105 0.000 1.126 163 R CA 0.994 57.078 56.100 -0.026 0.000 0.963 163 R CB -0.212 30.078 30.300 -0.016 0.000 0.858 163 R HN 0.215 nan 8.270 nan 0.000 0.435 164 A N 1.365 124.028 122.820 -0.262 0.000 1.883 164 A HA -0.156 4.161 4.320 -0.006 0.000 0.217 164 A C 2.146 179.500 177.584 -0.383 0.000 1.186 164 A CA 1.286 52.961 52.037 -0.603 0.000 0.624 164 A CB -0.595 17.608 19.000 -1.328 0.000 0.822 164 A HN 0.174 nan 8.150 nan 0.000 0.444 165 L N -1.014 120.065 121.223 -0.240 0.000 2.093 165 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 165 L C 2.830 179.681 176.870 -0.032 0.000 1.085 165 L CA 1.779 56.555 54.840 -0.106 0.000 0.755 165 L CB -0.703 41.318 42.059 -0.062 0.000 0.904 165 L HN 0.573 nan 8.230 nan 0.000 0.435 166 Q N 0.954 120.740 119.800 -0.022 0.000 2.124 166 Q HA -0.161 4.176 4.340 -0.006 0.000 0.202 166 Q C 2.070 178.080 176.000 0.018 0.000 0.977 166 Q CA 1.630 57.434 55.803 0.003 0.000 0.850 166 Q CB -0.241 28.498 28.738 0.002 0.000 0.901 166 Q HN 0.480 nan 8.270 nan 0.000 0.429 167 L N -0.024 121.211 121.223 0.021 0.000 2.313 167 L HA 0.216 4.552 4.340 -0.006 0.000 0.214 167 L C 0.749 177.680 176.870 0.103 0.000 1.119 167 L CA 0.110 54.991 54.840 0.068 0.000 0.809 167 L CB -0.353 41.767 42.059 0.101 0.000 0.933 167 L HN 0.165 nan 8.230 nan 0.000 0.449 168 A N -0.503 122.379 122.820 0.104 0.000 2.354 168 A HA 0.209 4.525 4.320 -0.006 0.000 0.269 168 A C 0.747 178.383 177.584 0.086 0.000 1.109 168 A CA -0.424 51.698 52.037 0.141 0.000 0.800 168 A CB 0.666 19.772 19.000 0.177 0.000 1.045 168 A HN 0.147 nan 8.150 nan 0.000 0.489 169 Q N 0.989 120.835 119.800 0.077 0.000 2.250 169 Q HA 0.020 4.357 4.340 -0.006 0.000 0.200 169 Q C 0.223 176.248 176.000 0.042 0.000 0.941 169 Q CA 0.878 56.712 55.803 0.051 0.000 0.872 169 Q CB 0.042 28.806 28.738 0.043 0.000 0.965 169 Q HN 0.753 nan 8.270 nan 0.000 0.480 170 R N 1.794 122.325 120.500 0.051 0.000 2.438 170 R HA 0.241 4.577 4.340 -0.006 0.000 0.287 170 R C -2.247 174.077 176.300 0.040 0.000 1.077 170 R CA -1.708 54.415 56.100 0.038 0.000 1.034 170 R CB -0.171 30.154 30.300 0.042 0.000 0.993 170 R HN -0.062 nan 8.270 nan 0.000 0.459 171 P HA -0.066 nan 4.420 nan 0.000 0.262 171 P C -0.826 176.478 177.300 0.007 0.000 1.182 171 P CA 0.197 63.300 63.100 0.006 0.000 0.761 171 P CB 0.487 32.178 31.700 -0.014 0.000 0.795 172 V N 3.677 123.600 119.914 0.014 0.000 2.435 172 V HA 0.253 4.370 4.120 -0.006 0.000 0.290 172 V C 0.353 176.437 176.094 -0.016 0.000 1.030 172 V CA -0.255 62.062 62.300 0.028 0.000 0.881 172 V CB 1.665 33.527 31.823 0.064 0.000 0.983 172 V HN 0.443 nan 8.190 nan 0.000 0.445 173 S N 5.808 121.483 115.700 -0.041 0.000 2.457 173 S HA 0.637 5.103 4.470 -0.006 0.000 0.289 173 S C -0.322 174.331 174.600 0.089 0.000 1.163 173 S CA -0.489 57.697 58.200 -0.022 0.000 1.078 173 S CB 0.694 63.720 63.200 -0.290 0.000 0.987 173 S HN 0.491 nan 8.310 nan 0.000 0.482 174 L N 3.595 124.867 121.223 0.082 0.000 2.307 174 L HA 0.594 4.930 4.340 -0.006 0.000 0.282 174 L C -0.572 176.549 176.870 0.418 0.000 1.051 174 L CA -0.861 54.004 54.840 0.042 0.000 0.804 174 L CB 0.824 42.518 42.059 -0.608 0.000 1.197 174 L HN 0.422 nan 8.230 nan 0.000 0.431 175 L N 3.278 124.809 121.223 0.512 0.000 2.356 175 L HA 0.824 5.160 4.340 -0.006 0.000 0.277 175 L C -0.475 176.670 176.870 0.458 0.000 0.996 175 L CA -0.158 54.976 54.840 0.490 0.000 0.822 175 L CB 1.545 43.849 42.059 0.408 0.000 1.256 175 L HN 0.659 nan 8.230 nan 0.000 0.413 176 A N 3.271 126.229 122.820 0.231 0.000 2.337 176 A HA 0.915 5.231 4.320 -0.006 0.000 0.329 176 A C -0.707 176.828 177.584 -0.081 0.000 1.146 176 A CA -0.450 51.550 52.037 -0.062 0.000 0.800 176 A CB 1.153 19.742 19.000 -0.686 0.000 1.220 176 A HN 0.710 nan 8.150 nan 0.000 0.472 177 S N 2.947 118.630 115.700 -0.028 0.000 2.619 177 S HA 0.676 5.142 4.470 -0.006 0.000 0.280 177 S C -3.077 171.579 174.600 0.094 0.000 1.150 177 S CA -0.824 57.381 58.200 0.009 0.000 0.978 177 S CB 2.266 65.488 63.200 0.037 0.000 1.041 177 S HN 0.651 nan 8.310 nan 0.000 0.485 178 P HA 0.305 nan 4.420 nan 0.000 0.290 178 P C 0.064 177.546 177.300 0.303 0.000 1.275 178 P CA -0.684 62.511 63.100 0.158 0.000 0.841 178 P CB 1.186 32.912 31.700 0.043 0.000 1.042 179 W N 0.730 122.057 121.300 0.046 0.000 2.644 179 W HA 0.041 4.698 4.660 -0.006 0.000 0.279 179 W C 0.815 177.336 176.519 0.002 0.000 1.164 179 W CA 0.616 58.008 57.345 0.078 0.000 1.457 179 W CB 0.319 29.875 29.460 0.160 0.000 1.087 179 W HN 0.250 nan 8.180 nan 0.000 0.573 180 T N 0.077 114.722 114.554 0.151 0.000 2.906 180 T HA 0.341 4.688 4.350 -0.006 0.000 0.295 180 T C -0.016 174.462 174.700 -0.370 0.000 1.075 180 T CA -0.441 61.584 62.100 -0.125 0.000 1.005 180 T CB 1.562 70.365 68.868 -0.108 0.000 1.136 180 T HN -0.067 nan 8.240 nan 0.000 0.498 181 S N 3.369 118.552 115.700 -0.862 0.000 2.681 181 S HA 0.646 5.112 4.470 -0.006 0.000 0.270 181 S C -2.723 171.449 174.600 -0.713 0.000 1.209 181 S CA -1.266 56.148 58.200 -1.310 0.000 0.988 181 S CB 0.182 62.208 63.200 -1.956 0.000 1.006 181 S HN 0.544 nan 8.310 nan 0.000 0.558 182 P HA 0.018 nan 4.420 nan 0.000 0.264 182 P C 1.189 178.081 177.300 -0.679 0.000 1.179 182 P CA 0.349 63.098 63.100 -0.586 0.000 0.763 182 P CB 0.180 31.337 31.700 -0.906 0.000 0.806 183 T N -0.570 113.774 114.554 -0.350 0.000 2.881 183 T HA -0.152 4.195 4.350 -0.006 0.000 0.270 183 T C 1.351 175.952 174.700 -0.166 0.000 1.068 183 T CA 0.759 62.731 62.100 -0.214 0.000 1.131 183 T CB -0.773 68.062 68.868 -0.054 0.000 0.871 183 T HN 0.575 nan 8.240 nan 0.000 0.479 184 W N 1.129 122.386 121.300 -0.073 0.000 2.825 184 W HA 0.299 4.956 4.660 -0.006 0.000 0.243 184 W C 0.925 177.460 176.519 0.027 0.000 1.293 184 W CA -0.361 56.965 57.345 -0.032 0.000 1.403 184 W CB -0.893 28.534 29.460 -0.054 0.000 1.134 184 W HN 0.263 nan 8.180 nan 0.000 0.666 185 L N 0.779 121.740 121.223 -0.436 0.000 2.592 185 L HA 0.172 4.509 4.340 -0.006 0.000 0.227 185 L C 0.672 177.347 176.870 -0.325 0.000 1.127 185 L CA 0.648 55.317 54.840 -0.285 0.000 0.884 185 L CB -0.241 41.463 42.059 -0.593 0.000 1.065 185 L HN -0.255 nan 8.230 nan 0.000 0.457 186 K N -0.604 119.606 120.400 -0.316 0.000 2.156 186 K HA 0.231 4.547 4.320 -0.006 0.000 0.254 186 K C 1.175 177.639 176.600 -0.227 0.000 0.950 186 K CA -0.072 56.022 56.287 -0.322 0.000 0.849 186 K CB 1.808 34.114 32.500 -0.323 0.000 1.100 186 K HN -0.091 nan 8.250 nan 0.000 0.434 187 T N -1.708 112.705 114.554 -0.235 0.000 2.833 187 T HA -0.164 4.182 4.350 -0.006 0.000 0.269 187 T C 1.202 175.829 174.700 -0.123 0.000 1.054 187 T CA 1.448 63.441 62.100 -0.178 0.000 1.135 187 T CB -0.225 68.541 68.868 -0.170 0.000 0.869 187 T HN 0.666 nan 8.240 nan 0.000 0.466 188 N N 1.290 119.915 118.700 -0.124 0.000 2.280 188 N HA 0.163 4.899 4.740 -0.006 0.000 0.192 188 N C 1.529 177.000 175.510 -0.065 0.000 1.109 188 N CA 0.609 53.608 53.050 -0.085 0.000 0.855 188 N CB -0.508 37.929 38.487 -0.083 0.000 0.974 188 N HN 0.616 nan 8.380 nan 0.000 0.482 189 G N -0.081 108.674 108.800 -0.075 0.000 2.283 189 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.280 189 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.280 189 G C 0.045 174.923 174.900 -0.037 0.000 1.029 189 G CA 0.600 45.676 45.100 -0.040 0.000 0.840 189 G HN 0.907 nan 8.290 nan 0.000 0.505 190 A N -1.720 121.062 122.820 -0.063 0.000 2.556 190 A HA 0.871 5.187 4.320 -0.006 0.000 0.294 190 A C 1.172 178.720 177.584 -0.061 0.000 1.091 190 A CA 0.291 52.303 52.037 -0.042 0.000 0.704 190 A CB 1.166 20.157 19.000 -0.016 0.000 1.300 190 A HN 1.490 nan 8.150 nan 0.000 0.406 191 V N -0.784 119.108 119.914 -0.036 0.000 2.667 191 V HA 0.031 4.148 4.120 -0.006 0.000 0.252 191 V C 0.683 176.803 176.094 0.043 0.000 1.065 191 V CA 1.801 64.082 62.300 -0.032 0.000 1.083 191 V CB -1.526 30.278 31.823 -0.032 0.000 0.692 191 V HN 0.926 nan 8.190 nan 0.000 0.468 192 N N 0.460 119.209 118.700 0.083 0.000 2.989 192 N HA 0.658 5.394 4.740 -0.006 0.000 0.338 192 N C 0.462 176.001 175.510 0.048 0.000 1.369 192 N CA 0.195 53.315 53.050 0.117 0.000 0.794 192 N CB 0.576 39.175 38.487 0.187 0.000 1.359 192 N HN 0.887 nan 8.380 nan 0.000 0.609 193 G N -0.617 108.218 108.800 0.057 0.000 2.796 193 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.226 193 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.226 193 G C -0.862 174.032 174.900 -0.011 0.000 1.381 193 G CA -0.135 44.979 45.100 0.023 0.000 0.867 193 G HN 0.883 nan 8.290 nan 0.000 0.552 194 K N 0.555 120.935 120.400 -0.033 0.000 2.349 194 K HA 0.547 4.863 4.320 -0.006 0.000 0.289 194 K C 0.481 177.022 176.600 -0.098 0.000 1.064 194 K CA 0.490 56.736 56.287 -0.069 0.000 0.947 194 K CB -0.058 32.409 32.500 -0.056 0.000 1.007 194 K HN 1.697 nan 8.250 nan 0.000 0.478 195 G N 1.928 110.642 108.800 -0.143 0.000 2.633 195 G HA2 0.258 4.214 3.960 -0.006 0.000 0.299 195 G HA3 0.258 4.214 3.960 -0.006 0.000 0.299 195 G C -1.294 173.445 174.900 -0.268 0.000 1.501 195 G CA -0.668 44.323 45.100 -0.182 0.000 0.887 195 G HN 0.623 nan 8.290 nan 0.000 0.561 196 S N 0.693 116.212 115.700 -0.301 0.000 2.823 196 S HA 0.809 5.275 4.470 -0.006 0.000 0.316 196 S C 0.139 174.456 174.600 -0.472 0.000 1.116 196 S CA -0.999 56.931 58.200 -0.450 0.000 0.911 196 S CB 1.035 64.033 63.200 -0.336 0.000 1.276 196 S HN 0.702 nan 8.310 nan 0.000 0.565 197 L N 1.329 122.193 121.223 -0.598 0.000 2.483 197 L HA 0.238 4.574 4.340 -0.006 0.000 0.276 197 L C 0.656 177.312 176.870 -0.356 0.000 1.213 197 L CA -0.143 54.354 54.840 -0.572 0.000 0.843 197 L CB 0.232 41.790 42.059 -0.835 0.000 1.107 197 L HN 0.648 nan 8.230 nan 0.000 0.487 198 K N 1.483 121.624 120.400 -0.432 0.000 2.219 198 K HA 0.393 4.709 4.320 -0.006 0.000 0.258 198 K C 0.687 177.110 176.600 -0.295 0.000 1.008 198 K CA 0.478 56.447 56.287 -0.530 0.000 0.928 198 K CB 0.620 32.450 32.500 -1.116 0.000 0.983 198 K HN 0.819 nan 8.250 nan 0.000 0.484 199 G N 0.939 109.625 108.800 -0.191 0.000 2.528 199 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.262 199 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.262 199 G C -0.874 174.084 174.900 0.096 0.000 1.200 199 G CA -0.392 44.735 45.100 0.046 0.000 0.951 199 G HN 0.545 nan 8.290 nan 0.000 0.566 200 Q N 0.384 120.211 119.800 0.046 0.000 2.359 200 Q HA 0.466 4.803 4.340 -0.006 0.000 0.274 200 Q C -2.714 172.930 176.000 -0.594 0.000 1.074 200 Q CA -1.819 53.844 55.803 -0.234 0.000 0.810 200 Q CB 2.905 31.571 28.738 -0.120 0.000 1.342 200 Q HN 0.355 nan 8.270 nan 0.000 0.427 201 P HA -0.099 nan 4.420 nan 0.000 0.264 201 P C 0.617 177.818 177.300 -0.165 0.000 1.179 201 P CA 1.544 64.337 63.100 -0.511 0.000 0.763 201 P CB 0.360 31.982 31.700 -0.130 0.000 0.806 202 G N 1.553 110.352 108.800 -0.002 0.000 2.258 202 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.233 202 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.233 202 G C 0.201 175.155 174.900 0.090 0.000 1.006 202 G CA 0.328 45.455 45.100 0.046 0.000 0.620 202 G HN 0.724 nan 8.290 nan 0.000 0.511 203 D N 0.316 120.790 120.400 0.124 0.000 2.447 203 D HA 0.427 5.063 4.640 -0.006 0.000 0.265 203 D C 1.845 178.261 176.300 0.194 0.000 1.250 203 D CA -0.290 53.806 54.000 0.160 0.000 1.046 203 D CB 0.226 41.148 40.800 0.203 0.000 1.095 203 D HN 0.300 nan 8.370 nan 0.000 0.555 204 I N -0.715 119.884 120.570 0.049 0.000 2.264 204 I HA -0.313 3.853 4.170 -0.006 0.000 0.248 204 I C 1.637 177.783 176.117 0.048 0.000 1.111 204 I CA 1.242 62.488 61.300 -0.089 0.000 1.382 204 I CB -0.087 37.633 38.000 -0.467 0.000 1.060 204 I HN 0.331 nan 8.210 nan 0.000 0.418 205 Y N -0.238 120.216 120.300 0.256 0.000 2.200 205 Y HA -0.256 4.291 4.550 -0.006 0.000 0.290 205 Y C 2.512 178.556 175.900 0.240 0.000 1.137 205 Y CA 1.882 60.151 58.100 0.281 0.000 1.163 205 Y CB -0.657 37.899 38.460 0.161 0.000 0.988 205 Y HN 0.252 nan 8.280 nan 0.000 0.518 206 H N -0.998 118.321 119.070 0.414 0.000 2.395 206 H HA -0.096 4.456 4.556 -0.006 0.000 0.299 206 H C 2.077 177.693 175.328 0.481 0.000 1.070 206 H CA 1.319 57.642 56.048 0.459 0.000 1.356 206 H CB -0.028 30.003 29.762 0.448 0.000 1.401 206 H HN 0.199 nan 8.280 nan 0.000 0.524 207 Q N -0.075 119.991 119.800 0.444 0.000 2.079 207 Q HA -0.088 4.248 4.340 -0.006 0.000 0.200 207 Q C 2.183 178.386 176.000 0.339 0.000 0.974 207 Q CA 1.588 57.582 55.803 0.317 0.000 0.840 207 Q CB -0.419 28.442 28.738 0.207 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.430 208 T N 0.754 115.542 114.554 0.390 0.000 2.684 208 T HA -0.182 4.164 4.350 -0.006 0.000 0.267 208 T C 1.245 176.251 174.700 0.511 0.000 1.036 208 T CA 1.127 63.499 62.100 0.455 0.000 1.148 208 T CB -0.431 68.783 68.868 0.576 0.000 0.863 208 T HN 0.516 nan 8.240 nan 0.000 0.436 209 W N 1.616 123.079 121.300 0.271 0.000 2.358 209 W HA -0.128 4.528 4.660 -0.006 0.000 0.303 209 W C 2.524 179.352 176.519 0.515 0.000 1.208 209 W CA 0.873 58.375 57.345 0.262 0.000 1.274 209 W CB -0.212 29.291 29.460 0.072 0.000 1.138 209 W HN 0.297 nan 8.180 nan 0.000 0.515 210 A N 0.936 124.006 122.820 0.417 0.000 1.930 210 A HA -0.181 4.136 4.320 -0.006 0.000 0.217 210 A C 1.958 179.642 177.584 0.167 0.000 1.175 210 A CA 1.477 53.614 52.037 0.166 0.000 0.627 210 A CB -0.831 18.193 19.000 0.040 0.000 0.815 210 A HN 0.342 nan 8.150 nan 0.000 0.443 211 R N -2.296 118.336 120.500 0.220 0.000 2.148 211 R HA -0.110 4.227 4.340 -0.006 0.000 0.227 211 R C 2.009 178.417 176.300 0.180 0.000 1.103 211 R CA 1.368 57.572 56.100 0.174 0.000 0.983 211 R CB -0.410 30.002 30.300 0.186 0.000 0.874 211 R HN 0.761 nan 8.270 nan 0.000 0.451 212 Y N 0.317 120.686 120.300 0.116 0.000 2.224 212 Y HA -0.261 4.285 4.550 -0.006 0.000 0.289 212 Y C 1.627 177.501 175.900 -0.044 0.000 1.146 212 Y CA 1.407 59.552 58.100 0.074 0.000 1.182 212 Y CB -0.120 38.460 38.460 0.199 0.000 0.983 212 Y HN -0.108 nan 8.280 nan 0.000 0.524 213 F N -0.663 119.265 119.950 -0.038 0.000 2.095 213 F HA -0.277 4.246 4.527 -0.006 0.000 0.298 213 F C 2.385 178.139 175.800 -0.078 0.000 1.104 213 F CA 1.753 59.691 58.000 -0.104 0.000 1.232 213 F CB -1.178 37.695 39.000 -0.212 0.000 0.987 213 F HN -0.132 nan 8.300 nan 0.000 0.475 214 V N 0.178 120.167 119.914 0.125 0.000 2.332 214 V HA -0.306 3.810 4.120 -0.006 0.000 0.248 214 V C 2.451 178.496 176.094 -0.083 0.000 1.055 214 V CA 1.729 64.064 62.300 0.059 0.000 1.038 214 V CB -0.607 31.268 31.823 0.086 0.000 0.651 214 V HN 0.246 nan 8.190 nan 0.000 0.450 215 K N -0.459 119.770 120.400 -0.285 0.000 2.057 215 K HA -0.180 4.136 4.320 -0.006 0.000 0.207 215 K C 2.074 178.284 176.600 -0.649 0.000 1.049 215 K CA 1.739 57.598 56.287 -0.714 0.000 0.931 215 K CB -0.759 30.797 32.500 -1.574 0.000 0.714 215 K HN 0.526 nan 8.250 nan 0.000 0.440 216 F N 2.145 121.779 119.950 -0.527 0.000 2.069 216 F HA -0.198 4.325 4.527 -0.006 0.000 0.298 216 F C 2.033 177.727 175.800 -0.176 0.000 1.113 216 F CA 1.383 59.270 58.000 -0.189 0.000 1.214 216 F CB -0.349 38.536 39.000 -0.191 0.000 0.978 216 F HN -0.123 nan 8.300 nan 0.000 0.474 217 L N -0.039 121.038 121.223 -0.243 0.000 2.083 217 L HA -0.215 4.121 4.340 -0.006 0.000 0.209 217 L C 2.176 178.817 176.870 -0.380 0.000 1.083 217 L CA 1.346 55.900 54.840 -0.478 0.000 0.752 217 L CB -0.907 40.717 42.059 -0.726 0.000 0.899 217 L HN 0.126 nan 8.230 nan 0.000 0.433 218 D N 0.351 120.651 120.400 -0.166 0.000 2.097 218 D HA -0.166 4.471 4.640 -0.006 0.000 0.195 218 D C 2.248 178.549 176.300 0.002 0.000 0.989 218 D CA 1.609 55.638 54.000 0.049 0.000 0.827 218 D CB -0.077 40.739 40.800 0.026 0.000 0.966 218 D HN 0.303 nan 8.370 nan 0.000 0.456 219 A N 0.022 122.815 122.820 -0.046 0.000 1.877 219 A HA -0.208 4.108 4.320 -0.006 0.000 0.216 219 A C 2.129 179.752 177.584 0.066 0.000 1.186 219 A CA 1.141 53.196 52.037 0.030 0.000 0.620 219 A CB -1.076 17.967 19.000 0.072 0.000 0.822 219 A HN 0.210 nan 8.150 nan 0.000 0.443 220 Y N -0.000 120.153 120.300 -0.244 0.000 2.224 220 Y HA -0.110 4.436 4.550 -0.006 0.000 0.289 220 Y C 2.915 178.823 175.900 0.012 0.000 1.146 220 Y CA 0.749 58.767 58.100 -0.137 0.000 1.182 220 Y CB -0.620 37.720 38.460 -0.200 0.000 0.983 220 Y HN 0.338 nan 8.280 nan 0.000 0.524 221 A N 0.016 122.914 122.820 0.130 0.000 1.902 221 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 221 A C 2.053 179.677 177.584 0.067 0.000 1.181 221 A CA 1.852 53.962 52.037 0.121 0.000 0.623 221 A CB -0.688 18.420 19.000 0.180 0.000 0.818 221 A HN 0.522 nan 8.150 nan 0.000 0.443 222 E N -0.770 119.448 120.200 0.031 0.000 2.171 222 E HA -0.194 4.152 4.350 -0.006 0.000 0.197 222 E C 1.151 177.649 176.600 -0.170 0.000 0.997 222 E CA 1.217 57.576 56.400 -0.069 0.000 0.810 222 E CB -0.221 29.418 29.700 -0.103 0.000 0.738 222 E HN 0.725 nan 8.360 nan 0.000 0.467 223 H N 0.142 119.177 119.070 -0.058 0.000 2.538 223 H HA 0.152 4.705 4.556 -0.006 0.000 0.286 223 H C -0.068 175.308 175.328 0.080 0.000 1.035 223 H CA 0.331 56.358 56.048 -0.035 0.000 1.169 223 H CB 0.234 29.891 29.762 -0.174 0.000 1.417 223 H HN 0.084 nan 8.280 nan 0.000 0.567 224 K N 0.316 120.791 120.400 0.125 0.000 3.192 224 K HA -0.159 4.157 4.320 -0.006 0.000 0.278 224 K C -0.655 176.043 176.600 0.163 0.000 1.164 224 K CA 0.309 56.678 56.287 0.136 0.000 0.816 224 K CB -1.760 30.801 32.500 0.102 0.000 1.256 224 K HN 0.259 nan 8.250 nan 0.000 0.497 225 L N 1.059 122.340 121.223 0.097 0.000 2.362 225 L HA 0.382 4.718 4.340 -0.006 0.000 0.275 225 L C 0.013 176.909 176.870 0.043 0.000 0.998 225 L CA -0.903 53.945 54.840 0.013 0.000 0.820 225 L CB 1.853 43.896 42.059 -0.028 0.000 1.270 225 L HN 0.010 nan 8.230 nan 0.000 0.415 226 Q N 2.304 122.075 119.800 -0.048 0.000 2.365 226 Q HA 0.531 4.868 4.340 -0.006 0.000 0.269 226 Q C -1.310 174.613 176.000 -0.129 0.000 1.061 226 Q CA -0.568 55.250 55.803 0.025 0.000 0.816 226 Q CB 3.109 31.878 28.738 0.052 0.000 1.325 226 Q HN 0.322 nan 8.270 nan 0.000 0.446 227 F N 0.562 120.547 119.950 0.059 0.000 2.404 227 F HA 0.177 4.700 4.527 -0.006 0.000 0.339 227 F C 1.015 176.880 175.800 0.108 0.000 1.105 227 F CA -0.637 57.415 58.000 0.086 0.000 1.087 227 F CB 0.823 39.853 39.000 0.050 0.000 1.143 227 F HN 0.707 nan 8.300 nan 0.000 0.491 228 W N 3.644 125.001 121.300 0.096 0.000 2.407 228 W HA 0.372 5.028 4.660 -0.006 0.000 0.305 228 W C -0.122 176.418 176.519 0.036 0.000 1.196 228 W CA 1.164 58.526 57.345 0.029 0.000 1.311 228 W CB -0.134 29.314 29.460 -0.020 0.000 1.135 228 W HN 0.433 nan 8.180 nan 0.000 0.514 229 A N 0.159 122.784 122.820 -0.325 0.000 2.594 229 A HA 0.634 4.950 4.320 -0.006 0.000 0.291 229 A C -1.261 176.195 177.584 -0.212 0.000 1.105 229 A CA -0.207 51.449 52.037 -0.635 0.000 0.694 229 A CB 1.109 19.211 19.000 -1.497 0.000 1.291 229 A HN 0.551 nan 8.150 nan 0.000 0.410 230 V N -1.247 118.530 119.914 -0.228 0.000 2.914 230 V HA 0.921 5.037 4.120 -0.006 0.000 0.314 230 V C 0.012 176.033 176.094 -0.121 0.000 1.084 230 V CA 0.036 62.266 62.300 -0.118 0.000 0.963 230 V CB 1.255 33.071 31.823 -0.012 0.000 1.025 230 V HN 1.533 nan 8.190 nan 0.000 0.432 231 T N 0.536 115.058 114.554 -0.053 0.000 2.918 231 T HA 0.699 5.045 4.350 -0.006 0.000 0.283 231 T C 1.148 175.857 174.700 0.015 0.000 1.001 231 T CA -0.016 62.047 62.100 -0.062 0.000 1.041 231 T CB 1.635 70.459 68.868 -0.073 0.000 1.028 231 T HN 1.602 nan 8.240 nan 0.000 0.511 232 A N 0.492 123.274 122.820 -0.063 0.000 2.119 232 A HA 0.323 4.640 4.320 -0.006 0.000 0.217 232 A C 0.798 178.412 177.584 0.050 0.000 1.153 232 A CA 1.142 53.147 52.037 -0.054 0.000 0.692 232 A CB -0.800 18.110 19.000 -0.149 0.000 0.799 232 A HN 1.039 nan 8.150 nan 0.000 0.458 233 E N -1.700 118.484 120.200 -0.026 0.000 2.857 233 E HA 0.115 4.461 4.350 -0.006 0.000 0.309 233 E C -1.293 175.174 176.600 -0.222 0.000 1.113 233 E CA -0.336 56.038 56.400 -0.043 0.000 0.906 233 E CB -0.357 29.267 29.700 -0.127 0.000 1.191 233 E HN 0.181 nan 8.360 nan 0.000 0.449 234 N N 3.226 121.716 118.700 -0.350 0.000 2.468 234 N HA 0.116 4.853 4.740 -0.006 0.000 0.265 234 N C -0.692 174.484 175.510 -0.557 0.000 1.199 234 N CA 0.711 53.368 53.050 -0.656 0.000 0.928 234 N CB 0.404 37.976 38.487 -1.524 0.000 1.059 234 N HN 0.559 nan 8.380 nan 0.000 0.467 235 E N 1.750 121.616 120.200 -0.558 0.000 2.197 235 E HA -0.193 4.153 4.350 -0.006 0.000 0.184 235 E C -1.648 174.724 176.600 -0.380 0.000 1.439 235 E CA 0.149 56.254 56.400 -0.491 0.000 0.688 235 E CB -0.706 28.769 29.700 -0.375 0.000 1.090 235 E HN 0.703 nan 8.360 nan 0.000 0.341 236 P HA -0.242 nan 4.420 nan 0.000 0.219 236 P C 1.509 178.788 177.300 -0.036 0.000 1.146 236 P CA 1.820 64.895 63.100 -0.043 0.000 0.808 236 P CB 0.052 31.827 31.700 0.125 0.000 0.779 237 S N -0.122 115.478 115.700 -0.167 0.000 2.423 237 S HA -0.029 4.437 4.470 -0.006 0.000 0.231 237 S C 2.203 176.661 174.600 -0.236 0.000 1.014 237 S CA 0.881 59.024 58.200 -0.094 0.000 0.965 237 S CB -1.230 61.896 63.200 -0.123 0.000 0.785 237 S HN 0.136 nan 8.310 nan 0.000 0.495 238 A N 1.926 124.484 122.820 -0.437 0.000 1.908 238 A HA 0.143 4.459 4.320 -0.006 0.000 0.218 238 A C 2.290 179.431 177.584 -0.739 0.000 1.181 238 A CA 1.519 53.034 52.037 -0.870 0.000 0.627 238 A CB -1.645 16.556 19.000 -1.332 0.000 0.818 238 A HN 0.712 nan 8.150 nan 0.000 0.445 239 G N -1.086 107.450 108.800 -0.440 0.000 2.848 239 G HA2 0.216 4.173 3.960 -0.006 0.000 0.208 239 G HA3 0.216 4.173 3.960 -0.006 0.000 0.208 239 G C 1.067 175.848 174.900 -0.197 0.000 1.152 239 G CA 0.359 45.280 45.100 -0.297 0.000 0.789 239 G HN 0.445 nan 8.290 nan 0.000 0.531 240 L N -0.203 120.920 121.223 -0.167 0.000 2.607 240 L HA 0.373 4.709 4.340 -0.006 0.000 0.228 240 L C 0.359 177.181 176.870 -0.079 0.000 1.123 240 L CA -0.015 54.770 54.840 -0.092 0.000 0.890 240 L CB 0.142 42.181 42.059 -0.033 0.000 1.103 240 L HN 0.079 nan 8.230 nan 0.000 0.468 241 L N 0.030 121.194 121.223 -0.100 0.000 2.282 241 L HA 0.292 4.628 4.340 -0.006 0.000 0.288 241 L C 0.345 177.215 176.870 0.000 0.000 1.033 241 L CA -0.350 54.469 54.840 -0.035 0.000 0.807 241 L CB 1.592 43.651 42.059 0.001 0.000 1.209 241 L HN -0.019 nan 8.230 nan 0.000 0.423 242 S N 2.044 117.738 115.700 -0.010 0.000 2.546 242 S HA 0.231 4.697 4.470 -0.006 0.000 0.290 242 S C 1.143 175.741 174.600 -0.004 0.000 1.290 242 S CA 0.478 58.670 58.200 -0.012 0.000 1.069 242 S CB 0.784 63.972 63.200 -0.020 0.000 0.846 242 S HN 1.062 nan 8.310 nan 0.000 0.495 243 G N 1.621 110.416 108.800 -0.008 0.000 2.159 243 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.256 243 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.256 243 G C -0.044 174.824 174.900 -0.053 0.000 0.977 243 G CA 0.023 45.104 45.100 -0.032 0.000 0.652 243 G HN 0.777 nan 8.290 nan 0.000 0.531 244 Y N 2.196 122.414 120.300 -0.137 0.000 2.805 244 Y HA 0.259 4.806 4.550 -0.006 0.000 0.331 244 Y C -0.158 175.612 175.900 -0.216 0.000 1.241 244 Y CA -0.300 57.675 58.100 -0.209 0.000 1.546 244 Y CB 0.958 39.269 38.460 -0.248 0.000 1.248 244 Y HN 0.096 nan 8.280 nan 0.000 0.559 245 P HA -0.071 nan 4.420 nan 0.000 0.222 245 P C -0.550 176.607 177.300 -0.238 0.000 1.153 245 P CA 1.159 63.982 63.100 -0.461 0.000 0.798 245 P CB 0.031 31.461 31.700 -0.450 0.000 0.796 246 F N -2.496 117.345 119.950 -0.182 0.000 2.849 246 F HA 0.689 5.212 4.527 -0.006 0.000 0.341 246 F C -0.474 175.544 175.800 0.363 0.000 1.185 246 F CA -2.053 56.016 58.000 0.115 0.000 1.007 246 F CB -0.350 38.602 39.000 -0.080 0.000 1.454 246 F HN -0.480 nan 8.300 nan 0.000 0.518 247 Q N 1.073 121.342 119.800 0.782 0.000 2.286 247 Q HA 0.432 4.769 4.340 -0.006 0.000 0.290 247 Q C -0.320 175.966 176.000 0.477 0.000 1.049 247 Q CA 0.526 56.631 55.803 0.503 0.000 0.923 247 Q CB 0.408 29.388 28.738 0.404 0.000 1.183 247 Q HN 0.876 nan 8.270 nan 0.000 0.383 248 C N 0.589 120.003 119.300 0.190 0.000 3.321 248 C HA 0.881 5.337 4.460 -0.006 0.000 0.329 248 C C -1.787 173.140 174.990 -0.106 0.000 1.394 248 C CA -1.223 57.800 59.018 0.008 0.000 1.291 248 C CB 0.769 28.404 27.740 -0.175 0.000 1.606 248 C HN 0.820 nan 8.230 nan 0.000 0.463 249 L N 1.709 122.836 121.223 -0.159 0.000 2.639 249 L HA 0.711 5.047 4.340 -0.006 0.000 0.264 249 L C 0.157 176.898 176.870 -0.214 0.000 0.948 249 L CA 0.462 55.153 54.840 -0.249 0.000 0.912 249 L CB 1.403 43.300 42.059 -0.272 0.000 1.294 249 L HN 1.416 nan 8.230 nan 0.000 0.412 250 G N 3.573 112.165 108.800 -0.347 0.000 2.378 250 G HA2 0.461 4.417 3.960 -0.006 0.000 0.255 250 G HA3 0.461 4.417 3.960 -0.006 0.000 0.255 250 G C -1.141 173.492 174.900 -0.445 0.000 1.270 250 G CA 0.085 45.026 45.100 -0.266 0.000 0.876 250 G HN 0.380 nan 8.290 nan 0.000 0.521 251 F N 0.570 120.468 119.950 -0.087 0.000 2.573 251 F HA 0.361 4.884 4.527 -0.006 0.000 0.316 251 F C 0.847 176.705 175.800 0.097 0.000 1.148 251 F CA -0.891 57.070 58.000 -0.065 0.000 0.940 251 F CB 2.032 40.981 39.000 -0.086 0.000 1.214 251 F HN 0.638 nan 8.300 nan 0.000 0.448 252 T N -0.067 114.600 114.554 0.189 0.000 2.813 252 T HA 0.207 4.553 4.350 -0.006 0.000 0.297 252 T C -1.868 172.596 174.700 -0.392 0.000 1.036 252 T CA -1.471 60.617 62.100 -0.020 0.000 1.044 252 T CB 1.110 69.964 68.868 -0.025 0.000 0.993 252 T HN 0.326 nan 8.240 nan 0.000 0.535 253 P HA -0.074 nan 4.420 nan 0.000 0.218 253 P C 1.127 178.106 177.300 -0.535 0.000 1.148 253 P CA 1.105 63.369 63.100 -1.394 0.000 0.822 253 P CB 0.083 30.820 31.700 -1.605 0.000 0.784 254 E N -1.306 118.707 120.200 -0.310 0.000 2.077 254 E HA -0.198 4.149 4.350 -0.006 0.000 0.193 254 E C 2.210 178.825 176.600 0.025 0.000 0.989 254 E CA 1.085 57.407 56.400 -0.129 0.000 0.800 254 E CB -1.113 28.531 29.700 -0.093 0.000 0.746 254 E HN 0.493 nan 8.360 nan 0.000 0.452 255 H N -0.163 118.890 119.070 -0.028 0.000 2.353 255 H HA -0.134 4.418 4.556 -0.006 0.000 0.300 255 H C 2.250 177.762 175.328 0.308 0.000 1.090 255 H CA 1.422 57.552 56.048 0.138 0.000 1.327 255 H CB 0.274 30.121 29.762 0.142 0.000 1.383 255 H HN 0.158 nan 8.280 nan 0.000 0.508 256 Q N 0.815 120.787 119.800 0.287 0.000 2.050 256 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 256 Q C 2.572 178.640 176.000 0.113 0.000 0.980 256 Q CA 1.578 57.461 55.803 0.134 0.000 0.840 256 Q CB -0.106 28.634 28.738 0.003 0.000 0.898 256 Q HN 0.364 nan 8.270 nan 0.000 0.424 257 R N 0.059 120.570 120.500 0.019 0.000 2.094 257 R HA -0.209 4.127 4.340 -0.006 0.000 0.239 257 R C 1.368 177.692 176.300 0.041 0.000 1.137 257 R CA 2.195 58.287 56.100 -0.015 0.000 0.943 257 R CB -0.319 29.939 30.300 -0.070 0.000 0.850 257 R HN 0.398 nan 8.270 nan 0.000 0.433 258 D N -0.194 120.269 120.400 0.105 0.000 2.123 258 D HA -0.149 4.487 4.640 -0.006 0.000 0.200 258 D C 1.633 178.041 176.300 0.180 0.000 0.976 258 D CA 0.900 54.964 54.000 0.107 0.000 0.831 258 D CB -0.448 40.402 40.800 0.083 0.000 0.974 258 D HN 0.214 nan 8.370 nan 0.000 0.469 259 F N 1.848 121.911 119.950 0.188 0.000 2.126 259 F HA -0.167 4.356 4.527 -0.006 0.000 0.299 259 F C 2.077 177.898 175.800 0.035 0.000 1.096 259 F CA 1.111 59.245 58.000 0.222 0.000 1.255 259 F CB -0.461 38.781 39.000 0.403 0.000 0.997 259 F HN -0.128 nan 8.300 nan 0.000 0.479 260 I N 0.189 120.609 120.570 -0.250 0.000 2.179 260 I HA -0.286 3.880 4.170 -0.006 0.000 0.242 260 I C 2.719 178.646 176.117 -0.317 0.000 1.088 260 I CA 1.246 62.291 61.300 -0.425 0.000 1.357 260 I CB -1.079 36.783 38.000 -0.229 0.000 1.051 260 I HN 0.236 nan 8.210 nan 0.000 0.409 261 A N 0.773 123.535 122.820 -0.097 0.000 1.877 261 A HA -0.150 4.166 4.320 -0.006 0.000 0.216 261 A C 2.394 179.951 177.584 -0.045 0.000 1.186 261 A CA 1.382 53.432 52.037 0.022 0.000 0.620 261 A CB -0.356 18.671 19.000 0.046 0.000 0.822 261 A HN 0.255 nan 8.150 nan 0.000 0.443 262 R N -0.678 119.784 120.500 -0.063 0.000 2.140 262 R HA 0.057 4.393 4.340 -0.006 0.000 0.213 262 R C 0.620 176.868 176.300 -0.087 0.000 1.059 262 R CA 1.314 57.389 56.100 -0.041 0.000 1.000 262 R CB -0.207 30.097 30.300 0.006 0.000 0.910 262 R HN 0.612 nan 8.270 nan 0.000 0.455 263 D N -0.544 119.744 120.400 -0.186 0.000 3.239 263 D HA -0.025 4.611 4.640 -0.006 0.000 0.265 263 D C 1.769 177.802 176.300 -0.446 0.000 1.442 263 D CA -0.201 53.687 54.000 -0.188 0.000 1.178 263 D CB -0.359 40.497 40.800 0.094 0.000 1.198 263 D HN -0.097 nan 8.370 nan 0.000 0.366 264 L N 2.192 122.895 121.223 -0.866 0.000 1.994 264 L HA 0.015 4.351 4.340 -0.006 0.000 0.208 264 L C 2.237 178.652 176.870 -0.757 0.000 1.071 264 L CA 2.399 56.670 54.840 -0.949 0.000 0.745 264 L CB -1.126 40.099 42.059 -1.390 0.000 0.892 264 L HN 0.145 nan 8.230 nan 0.000 0.431 265 G N -0.474 107.777 108.800 -0.915 0.000 2.545 265 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.217 265 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.217 265 G C -0.656 173.534 174.900 -1.184 0.000 1.218 265 G CA 1.025 45.272 45.100 -1.421 0.000 0.787 265 G HN 0.379 nan 8.290 nan 0.000 0.571 266 P HA -0.013 nan 4.420 nan 0.000 0.216 266 P C 2.061 179.232 177.300 -0.214 0.000 1.153 266 P CA 1.775 64.671 63.100 -0.339 0.000 0.848 266 P CB -0.245 31.344 31.700 -0.186 0.000 0.787 267 T N -0.190 114.220 114.554 -0.239 0.000 2.746 267 T HA -0.108 4.238 4.350 -0.006 0.000 0.267 267 T C 1.777 176.408 174.700 -0.115 0.000 1.039 267 T CA 1.124 63.142 62.100 -0.136 0.000 1.142 267 T CB -0.947 67.854 68.868 -0.111 0.000 0.866 267 T HN 0.051 nan 8.240 nan 0.000 0.444 268 L N 0.708 121.819 121.223 -0.187 0.000 2.027 268 L HA -0.060 4.277 4.340 -0.006 0.000 0.206 268 L C 3.089 179.949 176.870 -0.016 0.000 1.074 268 L CA 1.177 55.954 54.840 -0.105 0.000 0.745 268 L CB -0.706 41.247 42.059 -0.177 0.000 0.898 268 L HN 0.245 nan 8.230 nan 0.000 0.433 269 A N 0.126 122.923 122.820 -0.037 0.000 1.948 269 A HA -0.283 4.034 4.320 -0.006 0.000 0.220 269 A C 1.983 179.592 177.584 0.041 0.000 1.177 269 A CA 2.390 54.464 52.037 0.060 0.000 0.636 269 A CB -0.735 18.339 19.000 0.123 0.000 0.815 269 A HN 0.485 nan 8.150 nan 0.000 0.449 270 N N -0.583 118.119 118.700 0.003 0.000 2.398 270 N HA 0.004 4.740 4.740 -0.006 0.000 0.188 270 N C 0.667 176.181 175.510 0.007 0.000 1.122 270 N CA 0.751 53.798 53.050 -0.006 0.000 0.866 270 N CB -0.075 38.404 38.487 -0.014 0.000 0.970 270 N HN 0.540 nan 8.380 nan 0.000 0.462 271 S N -1.976 113.744 115.700 0.033 0.000 2.713 271 S HA 0.154 4.620 4.470 -0.006 0.000 0.283 271 S C 1.512 176.128 174.600 0.027 0.000 1.161 271 S CA -0.087 58.125 58.200 0.019 0.000 0.999 271 S CB 0.880 64.108 63.200 0.047 0.000 1.039 271 S HN 0.270 nan 8.310 nan 0.000 0.548 272 T N -1.466 113.010 114.554 -0.129 0.000 2.946 272 T HA -0.114 4.232 4.350 -0.006 0.000 0.271 272 T C 0.815 175.297 174.700 -0.364 0.000 1.104 272 T CA 1.133 63.102 62.100 -0.219 0.000 1.114 272 T CB -0.811 67.826 68.868 -0.385 0.000 0.867 272 T HN 0.780 nan 8.240 nan 0.000 0.513 273 H N 0.946 120.012 119.070 -0.007 0.000 2.537 273 H HA 0.188 4.741 4.556 -0.006 0.000 0.295 273 H C 1.584 176.830 175.328 -0.137 0.000 1.054 273 H CA 0.439 56.437 56.048 -0.084 0.000 1.156 273 H CB -0.489 29.261 29.762 -0.021 0.000 1.468 273 H HN 0.842 nan 8.280 nan 0.000 0.551 274 H N -0.531 118.553 119.070 0.025 0.000 2.457 274 H HA -0.073 4.480 4.556 -0.006 0.000 0.297 274 H C 1.297 176.628 175.328 0.004 0.000 1.092 274 H CA 1.153 57.205 56.048 0.007 0.000 1.309 274 H CB 0.020 29.777 29.762 -0.008 0.000 1.382 274 H HN 0.054 nan 8.280 nan 0.000 0.535 275 N N 0.844 119.302 118.700 -0.402 0.000 2.494 275 N HA -0.011 4.725 4.740 -0.006 0.000 0.182 275 N C -0.120 175.323 175.510 -0.111 0.000 1.076 275 N CA 0.362 53.301 53.050 -0.185 0.000 0.908 275 N CB 0.132 38.490 38.487 -0.215 0.000 0.967 275 N HN 0.191 nan 8.380 nan 0.000 0.449 276 V N 3.368 123.230 119.914 -0.086 0.000 2.617 276 V HA -0.057 4.059 4.120 -0.006 0.000 0.304 276 V C 0.854 176.831 176.094 -0.194 0.000 1.040 276 V CA -0.019 62.220 62.300 -0.101 0.000 1.149 276 V CB 0.312 32.115 31.823 -0.032 0.000 0.914 276 V HN 0.135 nan 8.190 nan 0.000 0.487 277 R N 3.538 123.822 120.500 -0.361 0.000 2.582 277 R HA 0.447 4.783 4.340 -0.006 0.000 0.271 277 R C -0.487 175.618 176.300 -0.324 0.000 1.078 277 R CA -0.786 55.066 56.100 -0.412 0.000 1.127 277 R CB 0.554 30.437 30.300 -0.694 0.000 1.038 277 R HN 0.504 nan 8.270 nan 0.000 0.500 278 L N 2.977 124.077 121.223 -0.205 0.000 2.305 278 L HA 0.424 4.760 4.340 -0.006 0.000 0.284 278 L C -1.102 175.676 176.870 -0.154 0.000 1.013 278 L CA -0.258 54.467 54.840 -0.191 0.000 0.819 278 L CB 1.101 43.055 42.059 -0.174 0.000 1.227 278 L HN 0.433 nan 8.230 nan 0.000 0.417 279 L N 5.947 127.060 121.223 -0.184 0.000 2.317 279 L HA 0.583 4.919 4.340 -0.006 0.000 0.281 279 L C 0.309 177.105 176.870 -0.122 0.000 1.024 279 L CA -0.709 54.044 54.840 -0.145 0.000 0.810 279 L CB 1.650 43.609 42.059 -0.167 0.000 1.240 279 L HN 0.763 nan 8.230 nan 0.000 0.427 280 M N 1.925 121.465 119.600 -0.100 0.000 2.363 280 M HA 0.512 4.989 4.480 -0.006 0.000 0.280 280 M C 0.725 176.964 176.300 -0.102 0.000 1.182 280 M CA -0.311 54.936 55.300 -0.088 0.000 0.974 280 M CB 1.358 33.922 32.600 -0.060 0.000 1.452 280 M HN 0.513 nan 8.290 nan 0.000 0.507 281 L N 0.290 121.450 121.223 -0.105 0.000 3.604 281 L HA -0.367 3.969 4.340 -0.006 0.000 0.053 281 L C 0.381 177.010 176.870 -0.401 0.000 4.343 281 L CA 3.027 57.699 54.840 -0.279 0.000 0.628 281 L CB -1.847 40.064 42.059 -0.248 0.000 3.503 281 L HN 1.185 nan 8.230 nan 0.000 0.843 282 D N 0.337 120.539 120.400 -0.329 0.000 2.697 282 D HA -0.094 4.542 4.640 -0.006 0.000 0.238 282 D C -0.369 175.365 176.300 -0.943 0.000 1.152 282 D CA 1.435 55.175 54.000 -0.433 0.000 0.666 282 D CB -0.758 39.865 40.800 -0.294 0.000 1.037 282 D HN 0.748 nan 8.370 nan 0.000 0.423 283 D N -0.959 118.951 120.400 -0.817 0.000 2.768 283 D HA 0.205 4.841 4.640 -0.006 0.000 0.327 283 D C -0.554 175.518 176.300 -0.379 0.000 1.302 283 D CA -0.398 53.146 54.000 -0.761 0.000 0.897 283 D CB 0.603 40.971 40.800 -0.719 0.000 1.420 283 D HN 0.243 nan 8.370 nan 0.000 0.494 284 Q N 0.054 119.749 119.800 -0.174 0.000 2.395 284 Q HA 0.186 4.522 4.340 -0.006 0.000 0.271 284 Q C 1.002 176.984 176.000 -0.030 0.000 1.026 284 Q CA -0.123 55.750 55.803 0.115 0.000 0.900 284 Q CB 1.134 30.047 28.738 0.292 0.000 1.266 284 Q HN 0.458 nan 8.270 nan 0.000 0.430 285 R N 2.110 122.584 120.500 -0.044 0.000 2.189 285 R HA -0.045 4.292 4.340 -0.006 0.000 0.218 285 R C 1.374 177.559 176.300 -0.192 0.000 1.074 285 R CA 1.040 57.029 56.100 -0.186 0.000 0.991 285 R CB -0.397 29.734 30.300 -0.282 0.000 0.883 285 R HN 0.733 nan 8.270 nan 0.000 0.457 286 L N 1.121 122.230 121.223 -0.190 0.000 2.549 286 L HA -0.057 4.280 4.340 -0.006 0.000 0.230 286 L C 1.724 178.572 176.870 -0.037 0.000 1.162 286 L CA 0.715 55.489 54.840 -0.111 0.000 0.834 286 L CB -0.237 41.787 42.059 -0.059 0.000 0.947 286 L HN 0.280 nan 8.230 nan 0.000 0.452 287 L N -0.541 120.642 121.223 -0.066 0.000 2.610 287 L HA 0.033 4.370 4.340 -0.006 0.000 0.232 287 L C 0.597 177.534 176.870 0.111 0.000 1.149 287 L CA 0.184 55.014 54.840 -0.016 0.000 0.872 287 L CB -0.104 41.737 42.059 -0.362 0.000 0.992 287 L HN 0.199 nan 8.230 nan 0.000 0.447 288 L N 0.510 121.760 121.223 0.045 0.000 2.334 288 L HA 0.305 4.641 4.340 -0.006 0.000 0.272 288 L C -1.407 175.517 176.870 0.090 0.000 1.020 288 L CA -1.534 53.357 54.840 0.086 0.000 0.812 288 L CB 1.532 43.608 42.059 0.027 0.000 1.264 288 L HN -0.218 nan 8.230 nan 0.000 0.439 289 P HA -0.043 nan 4.420 nan 0.000 0.255 289 P C 0.941 178.373 177.300 0.220 0.000 1.248 289 P CA 0.550 63.752 63.100 0.171 0.000 0.807 289 P CB 0.125 31.920 31.700 0.158 0.000 1.150 290 H N -0.361 118.799 119.070 0.149 0.000 2.289 290 H HA -0.172 4.380 4.556 -0.006 0.000 0.296 290 H C 1.484 176.907 175.328 0.157 0.000 1.091 290 H CA 2.138 58.269 56.048 0.139 0.000 1.274 290 H CB -0.897 28.943 29.762 0.131 0.000 1.364 290 H HN 0.008 nan 8.280 nan 0.000 0.490 291 W N 0.596 121.834 121.300 -0.104 0.000 2.338 291 W HA -0.110 4.546 4.660 -0.006 0.000 0.304 291 W C 2.936 179.334 176.519 -0.203 0.000 1.212 291 W CA 2.224 59.456 57.345 -0.188 0.000 1.264 291 W CB -0.891 28.511 29.460 -0.095 0.000 1.142 291 W HN 0.391 nan 8.180 nan 0.000 0.512 292 A N -0.021 122.849 122.820 0.083 0.000 1.902 292 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 292 A C 1.926 179.364 177.584 -0.243 0.000 1.181 292 A CA 1.949 53.916 52.037 -0.118 0.000 0.623 292 A CB -0.647 18.337 19.000 -0.027 0.000 0.818 292 A HN 0.307 nan 8.150 nan 0.000 0.443 293 K N -0.482 119.933 120.400 0.025 0.000 2.057 293 K HA -0.075 4.241 4.320 -0.006 0.000 0.207 293 K C 1.879 178.432 176.600 -0.078 0.000 1.049 293 K CA 1.451 57.813 56.287 0.125 0.000 0.931 293 K CB -0.360 32.230 32.500 0.151 0.000 0.714 293 K HN 0.305 nan 8.250 nan 0.000 0.440 294 V N 0.787 120.555 119.914 -0.243 0.000 2.261 294 V HA -0.229 3.887 4.120 -0.006 0.000 0.246 294 V C 2.226 178.195 176.094 -0.208 0.000 1.047 294 V CA 1.617 63.753 62.300 -0.273 0.000 1.015 294 V CB -0.346 31.201 31.823 -0.460 0.000 0.642 294 V HN 0.087 nan 8.190 nan 0.000 0.446 295 V N -0.448 119.331 119.914 -0.226 0.000 2.323 295 V HA -0.139 3.977 4.120 -0.006 0.000 0.244 295 V C 2.099 178.071 176.094 -0.203 0.000 1.041 295 V CA 1.693 63.882 62.300 -0.186 0.000 1.025 295 V CB -0.444 31.289 31.823 -0.150 0.000 0.656 295 V HN 0.426 nan 8.190 nan 0.000 0.451 296 L N 0.559 121.582 121.223 -0.333 0.000 2.509 296 L HA -0.000 4.336 4.340 -0.006 0.000 0.222 296 L C 2.455 179.226 176.870 -0.164 0.000 1.123 296 L CA 1.182 55.777 54.840 -0.408 0.000 0.856 296 L CB -0.622 40.845 42.059 -0.987 0.000 0.985 296 L HN 0.537 nan 8.230 nan 0.000 0.456 297 T N -4.377 110.147 114.554 -0.049 0.000 3.118 297 T HA -0.081 4.265 4.350 -0.006 0.000 0.260 297 T C 0.622 175.322 174.700 -0.000 0.000 1.139 297 T CA -0.003 62.131 62.100 0.057 0.000 1.085 297 T CB -0.255 68.666 68.868 0.088 0.000 0.934 297 T HN 0.065 nan 8.240 nan 0.000 0.518 298 D N 2.144 122.519 120.400 -0.041 0.000 2.373 298 D HA 0.311 4.947 4.640 -0.006 0.000 0.227 298 D C -1.947 174.325 176.300 -0.047 0.000 1.091 298 D CA -2.849 51.127 54.000 -0.040 0.000 0.840 298 D CB 1.935 42.707 40.800 -0.046 0.000 1.060 298 D HN -0.022 nan 8.370 nan 0.000 0.502 299 P HA -0.093 nan 4.420 nan 0.000 0.222 299 P C 0.953 178.201 177.300 -0.086 0.000 1.147 299 P CA 0.680 63.744 63.100 -0.061 0.000 0.790 299 P CB 0.473 32.143 31.700 -0.050 0.000 0.780 300 E N -0.099 120.068 120.200 -0.055 0.000 2.152 300 E HA -0.075 4.271 4.350 -0.006 0.000 0.192 300 E C 1.928 178.538 176.600 0.018 0.000 0.983 300 E CA 1.209 57.588 56.400 -0.035 0.000 0.818 300 E CB -0.825 28.879 29.700 0.007 0.000 0.758 300 E HN 0.089 nan 8.360 nan 0.000 0.467 301 A N 0.395 123.221 122.820 0.010 0.000 1.903 301 A HA 0.203 4.519 4.320 -0.006 0.000 0.213 301 A C 2.381 179.962 177.584 -0.006 0.000 1.185 301 A CA 1.243 53.307 52.037 0.046 0.000 0.628 301 A CB -0.820 18.171 19.000 -0.016 0.000 0.830 301 A HN 0.320 nan 8.150 nan 0.000 0.446 302 A N 1.466 124.239 122.820 -0.079 0.000 1.917 302 A HA -0.240 4.076 4.320 -0.006 0.000 0.219 302 A C 2.036 179.543 177.584 -0.129 0.000 1.182 302 A CA 2.209 54.182 52.037 -0.108 0.000 0.633 302 A CB -0.671 18.269 19.000 -0.099 0.000 0.819 302 A HN 0.705 nan 8.150 nan 0.000 0.448 303 K N -1.784 118.483 120.400 -0.222 0.000 2.442 303 K HA -0.113 4.203 4.320 -0.006 0.000 0.198 303 K C 1.233 177.603 176.600 -0.384 0.000 1.044 303 K CA 1.695 57.785 56.287 -0.327 0.000 0.948 303 K CB -0.463 31.761 32.500 -0.460 0.000 0.762 303 K HN 0.623 nan 8.250 nan 0.000 0.472 304 Y N 0.766 121.016 120.300 -0.084 0.000 2.478 304 Y HA 0.174 4.720 4.550 -0.006 0.000 0.261 304 Y C 0.336 176.175 175.900 -0.102 0.000 1.127 304 Y CA -0.824 57.215 58.100 -0.101 0.000 1.288 304 Y CB 1.011 39.386 38.460 -0.142 0.000 1.084 304 Y HN -0.199 nan 8.280 nan 0.000 0.530 305 V N 0.893 120.828 119.914 0.034 0.000 2.406 305 V HA 0.008 4.124 4.120 -0.006 0.000 0.272 305 V C 0.632 176.734 176.094 0.013 0.000 1.043 305 V CA -0.214 62.078 62.300 -0.012 0.000 0.915 305 V CB 1.012 32.795 31.823 -0.067 0.000 0.988 305 V HN 0.305 nan 8.190 nan 0.000 0.466 306 H N 3.756 122.774 119.070 -0.086 0.000 2.465 306 H HA 0.409 4.961 4.556 -0.006 0.000 0.289 306 H C 0.709 176.010 175.328 -0.046 0.000 1.022 306 H CA 0.899 56.906 56.048 -0.069 0.000 1.340 306 H CB 0.615 30.314 29.762 -0.106 0.000 1.437 306 H HN 0.754 nan 8.280 nan 0.000 0.539 307 G N -0.633 108.083 108.800 -0.139 0.000 2.623 307 G HA2 0.449 4.406 3.960 -0.006 0.000 0.290 307 G HA3 0.449 4.406 3.960 -0.006 0.000 0.290 307 G C -1.630 173.223 174.900 -0.078 0.000 1.437 307 G CA -0.745 44.258 45.100 -0.162 0.000 0.798 307 G HN 0.139 nan 8.290 nan 0.000 0.488 308 I N 1.223 121.777 120.570 -0.026 0.000 2.389 308 I HA 0.559 4.725 4.170 -0.006 0.000 0.288 308 I C 0.563 176.708 176.117 0.047 0.000 0.999 308 I CA -0.732 60.561 61.300 -0.013 0.000 1.129 308 I CB 1.929 39.926 38.000 -0.005 0.000 1.288 308 I HN 0.619 nan 8.210 nan 0.000 0.444 309 A N 6.722 129.556 122.820 0.024 0.000 2.309 309 A HA 0.757 5.073 4.320 -0.006 0.000 0.298 309 A C -0.301 177.283 177.584 -0.001 0.000 1.165 309 A CA -0.455 51.641 52.037 0.098 0.000 0.821 309 A CB 0.926 19.987 19.000 0.102 0.000 1.102 309 A HN 0.636 nan 8.150 nan 0.000 0.500 310 V N 0.674 120.608 119.914 0.033 0.000 2.823 310 V HA 0.757 4.873 4.120 -0.006 0.000 0.312 310 V C -0.866 175.282 176.094 0.090 0.000 1.072 310 V CA -0.854 61.436 62.300 -0.016 0.000 0.937 310 V CB 1.561 33.361 31.823 -0.040 0.000 1.013 310 V HN 0.855 nan 8.190 nan 0.000 0.430 311 H N 2.892 121.884 119.070 -0.130 0.000 2.529 311 H HA 0.641 5.193 4.556 -0.006 0.000 0.348 311 H C -1.141 174.214 175.328 0.045 0.000 1.152 311 H CA -0.881 55.060 56.048 -0.179 0.000 1.202 311 H CB 1.808 31.456 29.762 -0.190 0.000 1.562 311 H HN 0.951 nan 8.280 nan 0.000 0.515 312 W N 3.184 124.314 121.300 -0.284 0.000 3.033 312 W HA 0.325 4.981 4.660 -0.006 0.000 0.336 312 W C -1.545 174.796 176.519 -0.295 0.000 1.173 312 W CA -0.793 56.463 57.345 -0.148 0.000 1.185 312 W CB 1.814 31.257 29.460 -0.028 0.000 1.425 312 W HN 0.514 nan 8.180 nan 0.000 0.536 313 Y N 4.635 124.368 120.300 -0.945 0.000 2.478 313 Y HA 0.200 4.746 4.550 -0.006 0.000 0.329 313 Y C 1.142 176.606 175.900 -0.727 0.000 0.967 313 Y CA -0.351 57.342 58.100 -0.679 0.000 1.255 313 Y CB 0.981 39.049 38.460 -0.652 0.000 1.103 313 Y HN 0.228 nan 8.280 nan 0.000 0.497 314 L N 1.408 122.532 121.223 -0.164 0.000 2.362 314 L HA -0.135 4.201 4.340 -0.006 0.000 0.219 314 L C 0.976 177.884 176.870 0.063 0.000 1.134 314 L CA 0.778 55.647 54.840 0.048 0.000 0.807 314 L CB -0.039 42.118 42.059 0.164 0.000 0.927 314 L HN 0.611 nan 8.230 nan 0.000 0.447 315 D N -0.086 120.299 120.400 -0.025 0.000 2.310 315 D HA -0.033 4.603 4.640 -0.006 0.000 0.212 315 D C 0.334 176.409 176.300 -0.374 0.000 0.965 315 D CA 1.023 54.888 54.000 -0.225 0.000 0.879 315 D CB 0.061 40.611 40.800 -0.417 0.000 0.921 315 D HN 0.128 nan 8.370 nan 0.000 0.510 316 F N -0.454 119.480 119.950 -0.026 0.000 2.575 316 F HA 0.414 4.937 4.527 -0.006 0.000 0.330 316 F C 0.388 176.511 175.800 0.537 0.000 1.056 316 F CA -1.105 56.981 58.000 0.144 0.000 0.964 316 F CB 1.249 40.221 39.000 -0.047 0.000 1.258 316 F HN -0.394 nan 8.300 nan 0.000 0.484 317 L N 1.984 123.634 121.223 0.712 0.000 2.312 317 L HA 0.719 5.056 4.340 -0.006 0.000 0.281 317 L C -0.320 176.813 176.870 0.437 0.000 1.070 317 L CA -0.708 54.448 54.840 0.527 0.000 0.805 317 L CB 1.263 43.502 42.059 0.301 0.000 1.174 317 L HN 0.756 nan 8.230 nan 0.000 0.434 318 A N 4.336 127.169 122.820 0.022 0.000 2.741 318 A HA 0.526 4.842 4.320 -0.006 0.000 0.298 318 A C -2.583 174.819 177.584 -0.302 0.000 1.153 318 A CA -1.072 50.756 52.037 -0.349 0.000 0.816 318 A CB 0.425 18.757 19.000 -1.113 0.000 1.396 318 A HN 0.412 nan 8.150 nan 0.000 0.407 319 P HA 0.070 nan 4.420 nan 0.000 0.257 319 P C 1.146 178.277 177.300 -0.282 0.000 1.162 319 P CA 1.091 64.089 63.100 -0.170 0.000 0.762 319 P CB 0.858 32.498 31.700 -0.100 0.000 0.753 320 A N 4.954 127.531 122.820 -0.404 0.000 1.930 320 A HA -0.148 4.168 4.320 -0.006 0.000 0.215 320 A C 2.089 179.256 177.584 -0.696 0.000 1.176 320 A CA 1.284 52.961 52.037 -0.601 0.000 0.632 320 A CB -0.655 17.842 19.000 -0.838 0.000 0.819 320 A HN 0.490 nan 8.150 nan 0.000 0.445 321 K N -0.039 119.953 120.400 -0.679 0.000 2.009 321 K HA -0.126 4.190 4.320 -0.006 0.000 0.210 321 K C 2.077 178.607 176.600 -0.118 0.000 1.049 321 K CA 1.357 57.445 56.287 -0.331 0.000 0.929 321 K CB -0.335 32.121 32.500 -0.072 0.000 0.714 321 K HN 0.349 nan 8.250 nan 0.000 0.440 322 A N 0.279 123.032 122.820 -0.111 0.000 2.070 322 A HA -0.130 4.186 4.320 -0.006 0.000 0.220 322 A C 1.934 179.488 177.584 -0.051 0.000 1.159 322 A CA 2.118 54.122 52.037 -0.055 0.000 0.656 322 A CB -0.600 18.369 19.000 -0.052 0.000 0.800 322 A HN 0.681 nan 8.150 nan 0.000 0.453 323 T N -2.752 111.741 114.554 -0.100 0.000 3.480 323 T HA 0.203 4.549 4.350 -0.006 0.000 0.229 323 T C 1.797 176.479 174.700 -0.031 0.000 0.944 323 T CA 0.571 62.624 62.100 -0.078 0.000 1.388 323 T CB -0.741 68.034 68.868 -0.155 0.000 1.180 323 T HN 0.125 nan 8.240 nan 0.000 0.414 324 L N 1.569 122.754 121.223 -0.064 0.000 2.017 324 L HA 0.107 4.443 4.340 -0.006 0.000 0.208 324 L C 3.166 180.144 176.870 0.180 0.000 1.073 324 L CA 1.685 56.556 54.840 0.053 0.000 0.745 324 L CB -1.275 40.810 42.059 0.043 0.000 0.894 324 L HN 0.589 nan 8.230 nan 0.000 0.432 325 G N -0.209 108.688 108.800 0.161 0.000 2.459 325 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.217 325 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.217 325 G C 1.490 176.504 174.900 0.190 0.000 1.183 325 G CA 1.030 46.319 45.100 0.314 0.000 0.776 325 G HN 0.334 nan 8.290 nan 0.000 0.552 326 E N 0.353 120.615 120.200 0.103 0.000 2.106 326 E HA -0.057 4.290 4.350 -0.006 0.000 0.192 326 E C 2.641 179.273 176.600 0.054 0.000 0.984 326 E CA 1.576 58.013 56.400 0.061 0.000 0.806 326 E CB -0.626 29.099 29.700 0.041 0.000 0.750 326 E HN 0.333 nan 8.360 nan 0.000 0.458 327 T N 0.103 114.721 114.554 0.106 0.000 2.746 327 T HA -0.186 4.161 4.350 -0.006 0.000 0.267 327 T C 1.651 176.436 174.700 0.140 0.000 1.039 327 T CA 1.428 63.628 62.100 0.168 0.000 1.142 327 T CB -0.531 68.443 68.868 0.176 0.000 0.866 327 T HN 0.398 nan 8.240 nan 0.000 0.444 328 H N 1.315 120.383 119.070 -0.002 0.000 2.321 328 H HA -0.059 4.493 4.556 -0.006 0.000 0.300 328 H C 2.661 177.899 175.328 -0.150 0.000 1.087 328 H CA 1.914 57.882 56.048 -0.133 0.000 1.319 328 H CB -0.003 29.453 29.762 -0.511 0.000 1.379 328 H HN 0.151 nan 8.280 nan 0.000 0.501 329 R N 0.654 121.053 120.500 -0.168 0.000 2.083 329 R HA -0.105 4.231 4.340 -0.006 0.000 0.237 329 R C 2.756 178.875 176.300 -0.301 0.000 1.137 329 R CA 1.565 57.543 56.100 -0.204 0.000 0.951 329 R CB -0.551 29.711 30.300 -0.062 0.000 0.851 329 R HN 0.366 nan 8.270 nan 0.000 0.434 330 L N -1.193 119.822 121.223 -0.346 0.000 2.072 330 L HA 0.009 4.345 4.340 -0.006 0.000 0.205 330 L C 0.377 176.652 176.870 -0.992 0.000 1.079 330 L CA 0.863 55.279 54.840 -0.706 0.000 0.752 330 L CB 0.011 41.538 42.059 -0.886 0.000 0.906 330 L HN 0.115 nan 8.230 nan 0.000 0.436 331 F N -0.672 119.201 119.950 -0.129 0.000 2.523 331 F HA 0.292 4.815 4.527 -0.006 0.000 0.322 331 F C -1.647 174.042 175.800 -0.183 0.000 1.361 331 F CA -1.533 56.394 58.000 -0.122 0.000 1.151 331 F CB 0.349 39.307 39.000 -0.070 0.000 1.391 331 F HN -0.146 nan 8.300 nan 0.000 0.566 332 P HA -0.091 nan 4.420 nan 0.000 0.226 332 P C 0.383 177.633 177.300 -0.083 0.000 1.153 332 P CA 1.175 64.040 63.100 -0.391 0.000 0.777 332 P CB 0.391 31.834 31.700 -0.427 0.000 0.794 333 N N -0.656 118.037 118.700 -0.012 0.000 2.235 333 N HA 0.050 4.786 4.740 -0.006 0.000 0.209 333 N C -0.143 175.379 175.510 0.019 0.000 1.122 333 N CA 0.419 53.483 53.050 0.022 0.000 0.845 333 N CB 0.299 38.798 38.487 0.020 0.000 1.004 333 N HN 0.053 nan 8.380 nan 0.000 0.499 334 T N 2.468 117.041 114.554 0.033 0.000 2.821 334 T HA 0.289 4.636 4.350 -0.006 0.000 0.307 334 T C 0.492 175.194 174.700 0.004 0.000 1.034 334 T CA -0.752 61.339 62.100 -0.016 0.000 0.953 334 T CB 0.693 69.552 68.868 -0.014 0.000 0.968 334 T HN 0.097 nan 8.240 nan 0.000 0.462 335 M N 3.436 122.995 119.600 -0.068 0.000 2.252 335 M HA 0.392 4.869 4.480 -0.006 0.000 0.333 335 M C -0.882 175.461 176.300 0.073 0.000 1.111 335 M CA 0.222 55.534 55.300 0.019 0.000 1.140 335 M CB -0.311 32.277 32.600 -0.020 0.000 1.538 335 M HN 0.330 nan 8.290 nan 0.000 0.448 336 L N 3.704 125.016 121.223 0.148 0.000 2.325 336 L HA 0.713 5.049 4.340 -0.006 0.000 0.279 336 L C -0.966 176.044 176.870 0.234 0.000 1.054 336 L CA -0.270 54.667 54.840 0.163 0.000 0.804 336 L CB 1.188 43.340 42.059 0.155 0.000 1.200 336 L HN 0.846 nan 8.230 nan 0.000 0.436 337 F N 2.236 122.205 119.950 0.031 0.000 2.588 337 F HA 0.667 5.190 4.527 -0.006 0.000 0.314 337 F C -0.637 175.154 175.800 -0.015 0.000 1.134 337 F CA -0.682 57.337 58.000 0.032 0.000 0.961 337 F CB 1.386 40.448 39.000 0.103 0.000 1.239 337 F HN 0.419 nan 8.300 nan 0.000 0.448 338 A N 3.471 125.908 122.820 -0.638 0.000 2.279 338 A HA 0.475 4.791 4.320 -0.006 0.000 0.306 338 A C 0.427 177.522 177.584 -0.814 0.000 1.300 338 A CA 0.221 51.906 52.037 -0.588 0.000 0.925 338 A CB 0.108 18.739 19.000 -0.614 0.000 1.152 338 A HN 1.009 nan 8.150 nan 0.000 0.544 339 S N 1.217 116.714 115.700 -0.338 0.000 2.511 339 S HA 0.263 4.729 4.470 -0.006 0.000 0.214 339 S C 0.283 174.679 174.600 -0.340 0.000 0.997 339 S CA 0.237 58.383 58.200 -0.090 0.000 0.908 339 S CB 0.125 63.481 63.200 0.260 0.000 0.803 339 S HN 0.790 nan 8.310 nan 0.000 0.504 340 E N -0.341 119.476 120.200 -0.639 0.000 2.388 340 E HA 0.603 4.950 4.350 -0.006 0.000 0.289 340 E C -1.946 174.131 176.600 -0.871 0.000 0.944 340 E CA -0.476 55.426 56.400 -0.829 0.000 0.792 340 E CB 1.829 30.680 29.700 -1.416 0.000 1.239 340 E HN 0.337 nan 8.360 nan 0.000 0.412 341 A N 2.000 124.349 122.820 -0.786 0.000 2.539 341 A HA 0.887 5.204 4.320 -0.006 0.000 0.296 341 A C -0.989 176.370 177.584 -0.375 0.000 1.073 341 A CA -0.393 51.220 52.037 -0.707 0.000 0.700 341 A CB 1.074 19.474 19.000 -1.001 0.000 1.296 341 A HN 0.926 nan 8.150 nan 0.000 0.405 342 C N -0.094 119.046 119.300 -0.267 0.000 3.311 342 C HA 0.924 5.380 4.460 -0.006 0.000 0.325 342 C C -0.721 174.343 174.990 0.124 0.000 1.352 342 C CA -0.097 58.957 59.018 0.059 0.000 1.308 342 C CB 0.764 28.581 27.740 0.127 0.000 1.619 342 C HN 2.018 nan 8.230 nan 0.000 0.469 343 V N -0.979 119.070 119.914 0.225 0.000 3.102 343 V HA 0.998 5.115 4.120 -0.006 0.000 0.312 343 V C 0.725 176.871 176.094 0.087 0.000 1.135 343 V CA 0.152 62.540 62.300 0.146 0.000 1.022 343 V CB 0.891 32.812 31.823 0.164 0.000 1.056 343 V HN 2.911 nan 8.190 nan 0.000 0.436 344 G N 1.561 110.357 108.800 -0.008 0.000 2.132 344 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.234 344 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.234 344 G C 0.748 175.644 174.900 -0.006 0.000 0.989 344 G CA 1.046 46.116 45.100 -0.051 0.000 0.676 344 G HN 2.085 nan 8.290 nan 0.000 0.522 345 S N -1.109 114.618 115.700 0.047 0.000 2.524 345 S HA 0.314 4.781 4.470 -0.006 0.000 0.216 345 S C 0.992 175.635 174.600 0.071 0.000 0.987 345 S CA 0.681 58.966 58.200 0.142 0.000 0.909 345 S CB 0.476 63.872 63.200 0.326 0.000 0.781 345 S HN 0.532 nan 8.310 nan 0.000 0.521 346 K N 1.173 121.488 120.400 -0.142 0.000 2.355 346 K HA 0.200 4.517 4.320 -0.006 0.000 0.270 346 K C 0.909 177.320 176.600 -0.315 0.000 1.003 346 K CA -0.079 56.032 56.287 -0.294 0.000 0.957 346 K CB 0.298 32.277 32.500 -0.869 0.000 0.939 346 K HN 0.385 nan 8.250 nan 0.000 0.482 347 F N 2.438 122.306 119.950 -0.137 0.000 2.216 347 F HA -0.143 4.380 4.527 -0.006 0.000 0.300 347 F C 1.432 177.250 175.800 0.030 0.000 1.085 347 F CA 0.587 58.577 58.000 -0.017 0.000 1.326 347 F CB -0.353 38.687 39.000 0.067 0.000 1.027 347 F HN 0.643 nan 8.300 nan 0.000 0.497 348 W N 1.715 122.467 121.300 -0.914 0.000 3.003 348 W HA 0.310 4.966 4.660 -0.007 0.000 0.257 348 W C -0.364 176.007 176.519 -0.247 0.000 1.308 348 W CA -0.297 56.690 57.345 -0.596 0.000 1.529 348 W CB -1.038 27.951 29.460 -0.785 0.000 1.115 348 W HN 0.098 nan 8.180 nan 0.000 0.659 349 E N 2.480 122.327 120.200 -0.588 0.000 2.331 349 E HA 0.104 4.450 4.350 -0.006 0.000 0.272 349 E C -0.240 176.286 176.600 -0.123 0.000 1.036 349 E CA -0.370 55.783 56.400 -0.413 0.000 0.864 349 E CB 0.952 30.238 29.700 -0.690 0.000 1.035 349 E HN 0.056 nan 8.360 nan 0.000 0.408 350 Q N 1.218 121.005 119.800 -0.021 0.000 2.300 350 Q HA 0.011 4.348 4.340 -0.006 0.000 0.280 350 Q C 0.731 176.714 176.000 -0.029 0.000 1.033 350 Q CA -0.071 55.739 55.803 0.012 0.000 0.903 350 Q CB 0.735 29.503 28.738 0.049 0.000 1.195 350 Q HN 0.510 nan 8.270 nan 0.000 0.386 351 S N 1.100 116.813 115.700 0.021 0.000 2.356 351 S HA -0.061 4.405 4.470 -0.006 0.000 0.223 351 S C 0.682 175.278 174.600 -0.007 0.000 1.032 351 S CA 0.665 58.897 58.200 0.053 0.000 1.005 351 S CB 0.341 63.632 63.200 0.151 0.000 0.867 351 S HN 0.432 nan 8.310 nan 0.000 0.449 352 V N 1.716 121.598 119.914 -0.055 0.000 2.487 352 V HA 0.457 4.574 4.120 -0.006 0.000 0.298 352 V C -0.322 175.630 176.094 -0.235 0.000 1.028 352 V CA -0.673 61.555 62.300 -0.120 0.000 0.860 352 V CB 1.731 33.491 31.823 -0.104 0.000 0.991 352 V HN 0.153 nan 8.190 nan 0.000 0.427 353 R N 4.365 124.624 120.500 -0.401 0.000 2.443 353 R HA 0.458 4.794 4.340 -0.006 0.000 0.287 353 R C -0.924 174.954 176.300 -0.704 0.000 1.425 353 R CA -0.603 54.926 56.100 -0.951 0.000 1.300 353 R CB 1.228 30.899 30.300 -1.048 0.000 1.129 353 R HN 0.628 nan 8.270 nan 0.000 0.577 354 L N 2.390 123.362 121.223 -0.419 0.000 2.698 354 L HA -0.002 4.335 4.340 -0.006 0.000 0.272 354 L C 1.217 178.114 176.870 0.045 0.000 1.154 354 L CA 0.966 55.678 54.840 -0.214 0.000 0.964 354 L CB 0.394 42.127 42.059 -0.542 0.000 1.272 354 L HN 1.016 nan 8.230 nan 0.000 0.483 355 G N 1.926 110.755 108.800 0.049 0.000 2.144 355 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.218 355 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.218 355 G C 0.360 175.372 174.900 0.187 0.000 0.988 355 G CA 0.099 45.306 45.100 0.178 0.000 0.659 355 G HN 0.627 nan 8.290 nan 0.000 0.522 356 S N 0.054 115.781 115.700 0.045 0.000 2.506 356 S HA 0.193 4.659 4.470 -0.006 0.000 0.291 356 S C 1.288 175.966 174.600 0.130 0.000 1.230 356 S CA 0.535 58.769 58.200 0.057 0.000 1.107 356 S CB -0.126 63.008 63.200 -0.109 0.000 0.942 356 S HN 0.442 nan 8.310 nan 0.000 0.502 357 W N 4.566 125.868 121.300 0.005 0.000 2.418 357 W HA -0.126 4.531 4.660 -0.006 0.000 0.292 357 W C 1.456 177.938 176.519 -0.061 0.000 1.213 357 W CA 1.425 58.768 57.345 -0.003 0.000 1.283 357 W CB -0.359 29.100 29.460 -0.001 0.000 1.119 357 W HN 0.863 nan 8.180 nan 0.000 0.542 358 D N 0.220 120.652 120.400 0.054 0.000 2.116 358 D HA -0.232 4.404 4.640 -0.006 0.000 0.193 358 D C 2.212 178.439 176.300 -0.122 0.000 0.998 358 D CA 2.002 55.989 54.000 -0.021 0.000 0.836 358 D CB -0.190 40.633 40.800 0.037 0.000 0.951 358 D HN 0.070 nan 8.370 nan 0.000 0.449 359 R N -0.657 119.766 120.500 -0.128 0.000 2.092 359 R HA 0.036 4.372 4.340 -0.006 0.000 0.231 359 R C 2.480 178.622 176.300 -0.264 0.000 1.119 359 R CA 1.098 57.117 56.100 -0.136 0.000 0.970 359 R CB -0.443 29.777 30.300 -0.133 0.000 0.864 359 R HN 0.234 nan 8.270 nan 0.000 0.440 360 G N 0.846 109.354 108.800 -0.486 0.000 2.418 360 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.217 360 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.217 360 G C 1.437 175.648 174.900 -1.147 0.000 1.158 360 G CA 0.588 45.155 45.100 -0.888 0.000 0.771 360 G HN 0.146 nan 8.290 nan 0.000 0.545 361 M N 0.034 119.035 119.600 -0.998 0.000 2.159 361 M HA -0.126 4.350 4.480 -0.006 0.000 0.263 361 M C 2.799 179.053 176.300 -0.076 0.000 1.063 361 M CA 1.378 56.420 55.300 -0.430 0.000 1.110 361 M CB -0.408 32.074 32.600 -0.197 0.000 1.374 361 M HN 0.308 nan 8.290 nan 0.000 0.411 362 Q N -0.576 119.208 119.800 -0.027 0.000 2.061 362 Q HA -0.217 4.119 4.340 -0.006 0.000 0.204 362 Q C 1.923 178.058 176.000 0.224 0.000 0.984 362 Q CA 1.728 57.620 55.803 0.147 0.000 0.846 362 Q CB -0.317 28.524 28.738 0.173 0.000 0.902 362 Q HN 0.467 nan 8.270 nan 0.000 0.421 363 Y N 0.963 121.234 120.300 -0.048 0.000 2.070 363 Y HA -0.274 4.273 4.550 -0.006 0.000 0.280 363 Y C 2.947 178.692 175.900 -0.258 0.000 1.148 363 Y CA 1.527 59.564 58.100 -0.106 0.000 1.125 363 Y CB -0.905 37.505 38.460 -0.083 0.000 0.975 363 Y HN 0.205 nan 8.280 nan 0.000 0.492 364 S N -1.003 114.750 115.700 0.089 0.000 2.368 364 S HA -0.283 4.183 4.470 -0.006 0.000 0.225 364 S C 2.038 176.664 174.600 0.043 0.000 1.030 364 S CA 1.554 59.834 58.200 0.133 0.000 0.999 364 S CB -1.067 62.447 63.200 0.523 0.000 0.844 364 S HN 0.648 nan 8.310 nan 0.000 0.459 365 H N 1.088 120.178 119.070 0.034 0.000 2.387 365 H HA -0.051 4.501 4.556 -0.006 0.000 0.299 365 H C 2.345 177.668 175.328 -0.009 0.000 1.099 365 H CA 1.677 57.751 56.048 0.043 0.000 1.315 365 H CB -0.395 29.412 29.762 0.075 0.000 1.380 365 H HN 0.550 nan 8.280 nan 0.000 0.513 366 S N -0.085 115.564 115.700 -0.084 0.000 2.383 366 S HA -0.056 4.410 4.470 -0.006 0.000 0.227 366 S C 2.346 176.782 174.600 -0.273 0.000 1.026 366 S CA 0.986 59.140 58.200 -0.076 0.000 0.981 366 S CB -0.211 63.090 63.200 0.168 0.000 0.818 366 S HN 0.438 nan 8.310 nan 0.000 0.472 367 I N 0.950 121.098 120.570 -0.703 0.000 2.315 367 I HA -0.120 4.046 4.170 -0.006 0.000 0.248 367 I C 2.115 177.913 176.117 -0.530 0.000 1.117 367 I CA 0.956 61.669 61.300 -0.979 0.000 1.404 367 I CB -0.360 36.615 38.000 -1.709 0.000 1.071 367 I HN 0.306 nan 8.210 nan 0.000 0.419 368 I N 0.502 120.845 120.570 -0.379 0.000 2.142 368 I HA -0.294 3.872 4.170 -0.006 0.000 0.240 368 I C 2.616 178.652 176.117 -0.136 0.000 1.078 368 I CA 1.703 62.924 61.300 -0.131 0.000 1.343 368 I CB -0.674 37.331 38.000 0.009 0.000 1.046 368 I HN 0.209 nan 8.210 nan 0.000 0.405 369 T N 0.820 115.261 114.554 -0.189 0.000 2.624 369 T HA -0.233 4.113 4.350 -0.006 0.000 0.268 369 T C 1.737 176.461 174.700 0.040 0.000 1.041 369 T CA 1.839 63.897 62.100 -0.070 0.000 1.159 369 T CB -0.509 68.269 68.868 -0.151 0.000 0.863 369 T HN 0.356 nan 8.240 nan 0.000 0.434 370 N N 0.914 119.612 118.700 -0.004 0.000 2.069 370 N HA -0.036 4.701 4.740 -0.006 0.000 0.191 370 N C 1.981 177.489 175.510 -0.004 0.000 1.031 370 N CA 1.122 54.198 53.050 0.043 0.000 0.852 370 N CB -0.364 38.197 38.487 0.123 0.000 1.018 370 N HN 0.340 nan 8.380 nan 0.000 0.423 371 L N 1.111 122.302 121.223 -0.053 0.000 2.131 371 L HA -0.094 4.242 4.340 -0.006 0.000 0.210 371 L C 2.202 178.956 176.870 -0.193 0.000 1.092 371 L CA 0.664 55.464 54.840 -0.067 0.000 0.759 371 L CB -0.277 41.778 42.059 -0.007 0.000 0.903 371 L HN 0.154 nan 8.230 nan 0.000 0.435 372 L N -1.725 119.353 121.223 -0.243 0.000 2.465 372 L HA -0.148 4.188 4.340 -0.006 0.000 0.224 372 L C 0.566 176.921 176.870 -0.859 0.000 1.145 372 L CA 0.751 55.290 54.840 -0.501 0.000 0.834 372 L CB -0.070 41.732 42.059 -0.428 0.000 0.944 372 L HN 0.248 nan 8.230 nan 0.000 0.451 373 Y N -0.919 119.139 120.300 -0.403 0.000 2.669 373 Y HA 0.230 4.776 4.550 -0.006 0.000 0.302 373 Y C 0.381 176.055 175.900 -0.378 0.000 1.000 373 Y CA -0.663 57.143 58.100 -0.491 0.000 1.222 373 Y CB -0.281 38.077 38.460 -0.170 0.000 1.209 373 Y HN 0.159 nan 8.280 nan 0.000 0.571 374 H N -3.035 115.966 119.070 -0.116 0.000 3.642 374 H HA -0.151 4.401 4.556 -0.006 0.000 0.185 374 H C 0.116 175.438 175.328 -0.011 0.000 0.992 374 H CA 0.568 56.538 56.048 -0.129 0.000 1.216 374 H CB -1.626 27.960 29.762 -0.292 0.000 1.055 374 H HN 0.113 nan 8.280 nan 0.000 0.351 375 V N 2.889 122.851 119.914 0.080 0.000 2.637 375 V HA 0.049 4.165 4.120 -0.006 0.000 0.296 375 V C 2.033 178.158 176.094 0.051 0.000 1.046 375 V CA 0.697 63.043 62.300 0.076 0.000 1.066 375 V CB 1.550 33.399 31.823 0.044 0.000 0.968 375 V HN 0.345 nan 8.190 nan 0.000 0.483 376 V N 1.546 121.516 119.914 0.093 0.000 3.650 376 V HA 0.632 4.748 4.120 -0.006 0.000 0.271 376 V C 0.708 176.789 176.094 -0.021 0.000 1.281 376 V CA 0.897 63.249 62.300 0.086 0.000 1.120 376 V CB -0.248 31.679 31.823 0.173 0.000 0.856 376 V HN 0.965 nan 8.190 nan 0.000 0.443 377 G N -1.448 107.254 108.800 -0.164 0.000 2.601 377 G HA2 0.477 4.433 3.960 -0.006 0.000 0.291 377 G HA3 0.477 4.433 3.960 -0.006 0.000 0.291 377 G C -2.629 171.842 174.900 -0.716 0.000 1.456 377 G CA -0.656 44.131 45.100 -0.521 0.000 0.804 377 G HN 0.274 nan 8.290 nan 0.000 0.499 378 W N 0.904 121.657 121.300 -0.912 0.000 3.042 378 W HA 0.618 5.274 4.660 -0.006 0.000 0.337 378 W C -0.769 175.480 176.519 -0.451 0.000 1.086 378 W CA -0.426 56.558 57.345 -0.603 0.000 1.236 378 W CB 2.449 31.733 29.460 -0.294 0.000 1.381 378 W HN 0.562 nan 8.180 nan 0.000 0.472 379 T N 4.159 118.376 114.554 -0.562 0.000 2.847 379 T HA 0.133 4.480 4.350 -0.006 0.000 0.291 379 T C -0.670 173.732 174.700 -0.496 0.000 0.998 379 T CA -0.553 61.334 62.100 -0.354 0.000 0.967 379 T CB 1.411 70.164 68.868 -0.192 0.000 0.954 379 T HN 0.319 nan 8.240 nan 0.000 0.441 380 D N 1.054 121.335 120.400 -0.199 0.000 2.363 380 D HA 0.139 4.775 4.640 -0.006 0.000 0.240 380 D C 0.361 176.687 176.300 0.043 0.000 1.236 380 D CA -0.499 53.456 54.000 -0.075 0.000 0.927 380 D CB 0.837 41.801 40.800 0.273 0.000 1.150 380 D HN 0.542 nan 8.370 nan 0.000 0.458 381 W N 1.004 122.196 121.300 -0.179 0.000 1.648 381 W HA 0.079 4.735 4.660 -0.006 0.000 0.636 381 W C 0.351 176.796 176.519 -0.125 0.000 1.514 381 W CA -0.724 56.516 57.345 -0.174 0.000 1.535 381 W CB 0.040 29.367 29.460 -0.223 0.000 3.325 381 W HN 0.241 nan 8.180 nan 0.000 0.781 382 N N 2.667 120.949 118.700 -0.697 0.000 2.217 382 N HA -0.145 4.592 4.740 -0.006 0.000 0.268 382 N C 0.846 176.229 175.510 -0.212 0.000 1.290 382 N CA 0.627 53.288 53.050 -0.648 0.000 0.831 382 N CB 0.727 38.671 38.487 -0.905 0.000 1.057 382 N HN 0.343 nan 8.380 nan 0.000 0.481 383 L N 1.144 122.295 121.223 -0.120 0.000 2.131 383 L HA -0.094 4.243 4.340 -0.006 0.000 0.210 383 L C 1.076 178.042 176.870 0.160 0.000 1.092 383 L CA 0.997 55.843 54.840 0.009 0.000 0.759 383 L CB -0.118 41.935 42.059 -0.009 0.000 0.903 383 L HN 0.617 nan 8.230 nan 0.000 0.435 384 A N -0.844 121.992 122.820 0.028 0.000 2.549 384 A HA 0.766 5.083 4.320 -0.006 0.000 0.297 384 A C -1.143 176.414 177.584 -0.045 0.000 1.061 384 A CA -0.450 51.603 52.037 0.027 0.000 0.690 384 A CB 1.574 20.588 19.000 0.023 0.000 1.287 384 A HN -0.002 nan 8.150 nan 0.000 0.402 385 L N 0.813 122.023 121.223 -0.022 0.000 2.397 385 L HA 0.477 4.813 4.340 -0.006 0.000 0.251 385 L C -0.254 176.615 176.870 -0.001 0.000 1.064 385 L CA -1.219 53.612 54.840 -0.015 0.000 0.859 385 L CB 2.331 44.380 42.059 -0.017 0.000 1.468 385 L HN 0.995 nan 8.230 nan 0.000 0.411 386 N N -0.402 118.295 118.700 -0.004 0.000 2.405 386 N HA 0.327 5.063 4.740 -0.006 0.000 0.269 386 N C -2.410 173.071 175.510 -0.048 0.000 1.249 386 N CA -1.658 51.377 53.050 -0.024 0.000 0.974 386 N CB -0.141 38.327 38.487 -0.032 0.000 1.204 386 N HN 0.156 nan 8.380 nan 0.000 0.565 387 P HA -0.110 nan 4.420 nan 0.000 0.225 387 P C 0.679 177.903 177.300 -0.127 0.000 1.148 387 P CA 1.148 64.206 63.100 -0.071 0.000 0.779 387 P CB 0.131 31.805 31.700 -0.043 0.000 0.780 388 E N -0.295 119.781 120.200 -0.207 0.000 2.371 388 E HA 0.035 4.381 4.350 -0.006 0.000 0.194 388 E C 0.881 177.221 176.600 -0.434 0.000 1.012 388 E CA 0.646 56.814 56.400 -0.387 0.000 0.860 388 E CB -0.563 28.784 29.700 -0.589 0.000 0.811 388 E HN 0.119 nan 8.360 nan 0.000 0.502 389 G N -0.099 108.579 108.800 -0.203 0.000 2.165 389 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.226 389 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.226 389 G C 0.138 175.185 174.900 0.245 0.000 1.035 389 G CA 0.036 45.154 45.100 0.029 0.000 0.744 389 G HN 0.609 nan 8.290 nan 0.000 0.501 390 G N -0.793 108.050 108.800 0.072 0.000 3.176 390 G HA2 0.893 4.849 3.960 -0.006 0.000 0.272 390 G HA3 0.893 4.849 3.960 -0.006 0.000 0.272 390 G C -2.895 172.120 174.900 0.191 0.000 1.349 390 G CA -0.629 44.643 45.100 0.287 0.000 0.953 390 G HN 0.232 nan 8.290 nan 0.000 0.559 391 P HA 0.200 nan 4.420 nan 0.000 0.276 391 P C -1.118 176.294 177.300 0.187 0.000 1.244 391 P CA -0.321 62.918 63.100 0.232 0.000 0.801 391 P CB 1.411 33.200 31.700 0.149 0.000 1.006 392 N N 1.598 120.352 118.700 0.090 0.000 2.537 392 N HA 0.044 4.780 4.740 -0.006 0.000 0.281 392 N C 0.742 176.101 175.510 -0.252 0.000 1.097 392 N CA -0.570 52.267 53.050 -0.354 0.000 0.964 392 N CB 1.004 38.975 38.487 -0.860 0.000 1.588 392 N HN 0.564 nan 8.380 nan 0.000 0.511 393 W N 3.646 124.780 121.300 -0.277 0.000 2.699 393 W HA 0.142 4.798 4.660 -0.006 0.000 0.249 393 W C -0.403 176.000 176.519 -0.193 0.000 1.280 393 W CA 0.191 57.433 57.345 -0.171 0.000 1.345 393 W CB -0.262 29.129 29.460 -0.115 0.000 1.128 393 W HN 0.235 nan 8.180 nan 0.000 0.642 394 V N 2.080 121.436 119.914 -0.930 0.000 3.427 394 V HA 0.168 4.285 4.120 -0.006 0.000 0.305 394 V C 1.161 176.841 176.094 -0.691 0.000 1.412 394 V CA -0.044 61.709 62.300 -0.912 0.000 1.086 394 V CB -0.654 30.415 31.823 -1.256 0.000 0.964 394 V HN 0.140 nan 8.190 nan 0.000 0.439 395 R N 0.326 120.329 120.500 -0.828 0.000 3.758 395 R HA -0.220 4.117 4.340 -0.006 0.000 0.299 395 R C 0.553 176.105 176.300 -1.246 0.000 1.182 395 R CA 0.895 56.180 56.100 -1.359 0.000 0.809 395 R CB -2.054 27.807 30.300 -0.732 0.000 1.249 395 R HN 0.492 nan 8.270 nan 0.000 0.497 396 N N 1.250 119.402 118.700 -0.914 0.000 3.243 396 N HA 0.081 4.817 4.740 -0.006 0.000 0.310 396 N C -0.523 174.796 175.510 -0.318 0.000 1.313 396 N CA 0.053 52.797 53.050 -0.510 0.000 1.204 396 N CB -0.098 38.151 38.487 -0.397 0.000 1.483 396 N HN 0.172 nan 8.380 nan 0.000 0.553 397 F N 0.056 119.978 119.950 -0.047 0.000 2.471 397 F HA 0.193 4.717 4.527 -0.005 0.000 0.353 397 F C 1.216 177.140 175.800 0.207 0.000 1.113 397 F CA -0.546 57.513 58.000 0.099 0.000 1.262 397 F CB 0.543 39.573 39.000 0.051 0.000 1.146 397 F HN -0.032 nan 8.300 nan 0.000 0.578 398 V N -1.237 118.990 119.914 0.521 0.000 3.105 398 V HA 0.561 4.677 4.120 -0.006 0.000 0.311 398 V C -1.016 175.188 176.094 0.184 0.000 1.287 398 V CA -0.998 61.491 62.300 0.316 0.000 1.066 398 V CB 1.789 33.825 31.823 0.354 0.000 1.105 398 V HN 0.555 nan 8.190 nan 0.000 0.462 399 D N 0.226 120.691 120.400 0.109 0.000 2.348 399 D HA 0.672 5.309 4.640 -0.006 0.000 0.249 399 D C -0.569 175.750 176.300 0.032 0.000 1.110 399 D CA 0.327 54.349 54.000 0.037 0.000 0.967 399 D CB 1.904 42.697 40.800 -0.010 0.000 1.139 399 D HN 0.933 nan 8.370 nan 0.000 0.466 400 S N 0.151 115.854 115.700 0.005 0.000 2.546 400 S HA 0.479 4.945 4.470 -0.006 0.000 0.274 400 S C -2.286 172.340 174.600 0.044 0.000 1.121 400 S CA -1.296 56.920 58.200 0.027 0.000 0.887 400 S CB 1.798 64.993 63.200 -0.007 0.000 1.094 400 S HN 0.104 nan 8.310 nan 0.000 0.474 401 P HA 0.176 nan 4.420 nan 0.000 0.220 401 P C -0.335 177.063 177.300 0.163 0.000 1.148 401 P CA 0.968 64.153 63.100 0.142 0.000 0.803 401 P CB 0.049 31.936 31.700 0.311 0.000 0.782 402 I N -0.021 120.647 120.570 0.162 0.000 2.436 402 I HA 0.251 4.417 4.170 -0.006 0.000 0.289 402 I C -0.427 175.739 176.117 0.083 0.000 1.010 402 I CA -0.927 60.427 61.300 0.090 0.000 1.098 402 I CB 2.028 40.019 38.000 -0.014 0.000 1.266 402 I HN -0.283 nan 8.210 nan 0.000 0.434 403 I N 7.039 127.674 120.570 0.109 0.000 2.378 403 I HA 0.335 4.501 4.170 -0.006 0.000 0.291 403 I C -0.108 176.040 176.117 0.052 0.000 0.992 403 I CA -0.775 60.578 61.300 0.088 0.000 1.154 403 I CB 1.848 39.922 38.000 0.123 0.000 1.315 403 I HN 0.124 nan 8.210 nan 0.000 0.448 404 V N 5.391 125.311 119.914 0.011 0.000 2.350 404 V HA 0.222 4.338 4.120 -0.006 0.000 0.276 404 V C 0.011 176.082 176.094 -0.039 0.000 1.028 404 V CA -0.539 61.749 62.300 -0.020 0.000 0.860 404 V CB 1.598 33.410 31.823 -0.017 0.000 0.990 404 V HN 0.596 nan 8.190 nan 0.000 0.453 405 D N 4.553 124.891 120.400 -0.104 0.000 2.456 405 D HA 0.324 4.960 4.640 -0.006 0.000 0.219 405 D C 1.043 177.330 176.300 -0.022 0.000 1.126 405 D CA -0.182 53.796 54.000 -0.036 0.000 0.890 405 D CB 0.994 41.800 40.800 0.009 0.000 1.025 405 D HN 0.455 nan 8.370 nan 0.000 0.511 406 I N 1.794 122.362 120.570 -0.003 0.000 2.264 406 I HA -0.288 3.878 4.170 -0.006 0.000 0.248 406 I C 2.428 178.552 176.117 0.010 0.000 1.111 406 I CA 1.424 62.726 61.300 0.004 0.000 1.382 406 I CB -0.286 37.718 38.000 0.006 0.000 1.060 406 I HN 0.455 nan 8.210 nan 0.000 0.418 407 T N -1.351 113.213 114.554 0.017 0.000 2.849 407 T HA -0.187 4.159 4.350 -0.006 0.000 0.270 407 T C 1.594 176.308 174.700 0.023 0.000 1.066 407 T CA 1.177 63.291 62.100 0.023 0.000 1.130 407 T CB -0.243 68.643 68.868 0.031 0.000 0.864 407 T HN 0.365 nan 8.240 nan 0.000 0.481 408 K N 0.425 120.837 120.400 0.020 0.000 2.358 408 K HA 0.152 4.468 4.320 -0.006 0.000 0.200 408 K C 0.251 176.852 176.600 0.000 0.000 1.030 408 K CA 0.271 56.569 56.287 0.017 0.000 1.097 408 K CB 0.297 32.817 32.500 0.033 0.000 0.862 408 K HN 0.193 nan 8.250 nan 0.000 0.534 409 D N 2.322 122.724 120.400 0.003 0.000 2.692 409 D HA -0.167 4.470 4.640 -0.006 0.000 0.233 409 D C -0.786 175.516 176.300 0.003 0.000 1.172 409 D CA 1.272 55.280 54.000 0.013 0.000 0.636 409 D CB -0.746 40.066 40.800 0.020 0.000 1.028 409 D HN 0.384 nan 8.370 nan 0.000 0.419 410 T N -1.201 113.324 114.554 -0.048 0.000 2.906 410 T HA 0.743 5.089 4.350 -0.006 0.000 0.295 410 T C -0.405 174.179 174.700 -0.194 0.000 1.075 410 T CA -0.831 61.172 62.100 -0.161 0.000 1.005 410 T CB 1.418 70.132 68.868 -0.256 0.000 1.136 410 T HN 0.352 nan 8.240 nan 0.000 0.498 411 F N 0.089 119.794 119.950 -0.408 0.000 2.599 411 F HA 0.808 5.331 4.527 -0.005 0.000 0.311 411 F C -1.949 173.577 175.800 -0.457 0.000 1.076 411 F CA -1.699 56.024 58.000 -0.461 0.000 0.937 411 F CB 1.300 40.155 39.000 -0.242 0.000 1.282 411 F HN 0.598 nan 8.300 nan 0.000 0.460 412 Y N 1.076 121.425 120.300 0.082 0.000 2.341 412 Y HA 0.501 5.047 4.550 -0.007 0.000 0.338 412 Y C -0.554 175.360 175.900 0.023 0.000 0.965 412 Y CA -1.155 56.948 58.100 0.005 0.000 1.108 412 Y CB 2.097 40.566 38.460 0.015 0.000 1.180 412 Y HN 0.451 nan 8.280 nan 0.000 0.458 413 K N 4.139 124.612 120.400 0.121 0.000 2.264 413 K HA 0.227 4.543 4.320 -0.006 0.000 0.277 413 K C -0.365 176.377 176.600 0.236 0.000 1.067 413 K CA -0.561 55.719 56.287 -0.011 0.000 0.900 413 K CB 0.826 33.069 32.500 -0.428 0.000 1.124 413 K HN 0.571 nan 8.250 nan 0.000 0.469 414 Q N 2.696 122.623 119.800 0.212 0.000 2.443 414 Q HA 0.042 4.378 4.340 -0.006 0.000 0.232 414 Q C -1.658 174.577 176.000 0.392 0.000 1.026 414 Q CA -1.715 54.231 55.803 0.238 0.000 0.924 414 Q CB 0.262 29.059 28.738 0.098 0.000 1.256 414 Q HN 0.282 nan 8.270 nan 0.000 0.519 415 P HA -0.224 nan 4.420 nan 0.000 0.216 415 P C 1.216 178.678 177.300 0.271 0.000 1.154 415 P CA 1.734 65.078 63.100 0.407 0.000 0.865 415 P CB 0.055 31.905 31.700 0.251 0.000 0.789 416 M N -2.736 116.860 119.600 -0.006 0.000 2.108 416 M HA -0.228 4.248 4.480 -0.006 0.000 0.257 416 M C 2.032 178.368 176.300 0.060 0.000 1.071 416 M CA 1.917 57.108 55.300 -0.182 0.000 1.093 416 M CB -0.964 31.294 32.600 -0.570 0.000 1.345 416 M HN -0.067 nan 8.290 nan 0.000 0.403 417 F N 0.161 120.104 119.950 -0.013 0.000 2.095 417 F HA -0.275 4.249 4.527 -0.005 0.000 0.298 417 F C 1.866 177.581 175.800 -0.143 0.000 1.104 417 F CA 1.697 59.621 58.000 -0.127 0.000 1.232 417 F CB -0.413 38.352 39.000 -0.391 0.000 0.987 417 F HN 0.016 nan 8.300 nan 0.000 0.475 418 Y N -0.617 119.888 120.300 0.343 0.000 2.263 418 Y HA -0.166 4.380 4.550 -0.006 0.000 0.292 418 Y C 2.778 178.831 175.900 0.254 0.000 1.130 418 Y CA 1.693 59.959 58.100 0.277 0.000 1.179 418 Y CB -1.080 37.616 38.460 0.394 0.000 0.998 418 Y HN 0.155 nan 8.280 nan 0.000 0.532 419 H N -0.373 118.866 119.070 0.281 0.000 2.352 419 H HA -0.183 4.369 4.556 -0.006 0.000 0.299 419 H C 2.320 177.815 175.328 0.279 0.000 1.097 419 H CA 1.750 57.928 56.048 0.217 0.000 1.311 419 H CB -0.290 29.497 29.762 0.041 0.000 1.377 419 H HN 0.341 nan 8.280 nan 0.000 0.504 420 L N 0.096 121.487 121.223 0.281 0.000 2.056 420 L HA -0.086 4.250 4.340 -0.006 0.000 0.207 420 L C 2.750 179.665 176.870 0.076 0.000 1.078 420 L CA 1.104 56.056 54.840 0.187 0.000 0.749 420 L CB -0.463 41.741 42.059 0.242 0.000 0.901 420 L HN 0.273 nan 8.230 nan 0.000 0.433 421 G N -1.988 106.748 108.800 -0.106 0.000 2.432 421 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.219 421 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.219 421 G C 1.334 176.094 174.900 -0.233 0.000 1.135 421 G CA 0.349 45.283 45.100 -0.276 0.000 0.767 421 G HN 0.445 nan 8.290 nan 0.000 0.550 422 H N -0.573 118.447 119.070 -0.082 0.000 2.489 422 H HA -0.054 4.498 4.556 -0.006 0.000 0.295 422 H C 2.015 177.129 175.328 -0.357 0.000 1.082 422 H CA 1.318 57.285 56.048 -0.135 0.000 1.295 422 H CB 0.039 29.642 29.762 -0.265 0.000 1.380 422 H HN 0.489 nan 8.280 nan 0.000 0.548 423 F N 0.013 119.866 119.950 -0.161 0.000 2.298 423 F HA -0.079 4.444 4.527 -0.006 0.000 0.282 423 F C 2.896 178.250 175.800 -0.744 0.000 1.045 423 F CA 0.735 58.452 58.000 -0.472 0.000 1.280 423 F CB -0.618 37.910 39.000 -0.787 0.000 1.114 423 F HN 0.020 nan 8.300 nan 0.000 0.546 424 S N 0.415 115.757 115.700 -0.597 0.000 2.382 424 S HA -0.251 4.216 4.470 -0.006 0.000 0.228 424 S C 1.961 176.352 174.600 -0.347 0.000 1.027 424 S CA 1.456 59.382 58.200 -0.457 0.000 0.991 424 S CB -0.644 62.527 63.200 -0.049 0.000 0.823 424 S HN 0.382 nan 8.310 nan 0.000 0.469 425 K N 0.310 120.349 120.400 -0.602 0.000 2.217 425 K HA 0.090 4.406 4.320 -0.006 0.000 0.202 425 K C 0.705 176.740 176.600 -0.943 0.000 1.051 425 K CA 1.057 56.779 56.287 -0.941 0.000 0.952 425 K CB -0.134 31.408 32.500 -1.597 0.000 0.736 425 K HN 0.562 nan 8.250 nan 0.000 0.453 426 F N -0.082 119.733 119.950 -0.226 0.000 2.682 426 F HA 0.312 4.835 4.527 -0.007 0.000 0.308 426 F C 0.065 175.860 175.800 -0.009 0.000 1.093 426 F CA -0.495 57.437 58.000 -0.113 0.000 1.244 426 F CB 0.840 39.759 39.000 -0.134 0.000 1.052 426 F HN -0.182 nan 8.300 nan 0.000 0.573 427 I N 2.705 123.301 120.570 0.043 0.000 2.714 427 I HA 0.241 4.408 4.170 -0.006 0.000 0.276 427 I C -2.538 173.627 176.117 0.080 0.000 1.196 427 I CA -1.983 59.381 61.300 0.107 0.000 1.068 427 I CB 0.926 39.097 38.000 0.284 0.000 1.291 427 I HN -0.237 nan 8.210 nan 0.000 0.530 428 P HA 0.038 nan 4.420 nan 0.000 0.272 428 P C -0.131 177.157 177.300 -0.020 0.000 1.230 428 P CA -0.182 62.869 63.100 -0.081 0.000 0.788 428 P CB 0.789 32.370 31.700 -0.199 0.000 0.949 429 E N 0.287 120.478 120.200 -0.015 0.000 2.529 429 E HA 0.162 4.508 4.350 -0.006 0.000 0.259 429 E C 1.030 177.617 176.600 -0.023 0.000 0.966 429 E CA 0.945 57.328 56.400 -0.028 0.000 0.937 429 E CB -0.636 29.027 29.700 -0.061 0.000 0.923 429 E HN 0.780 nan 8.360 nan 0.000 0.468 430 G N 3.018 111.816 108.800 -0.004 0.000 2.194 430 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.236 430 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.236 430 G C 0.216 175.133 174.900 0.029 0.000 0.987 430 G CA 0.129 45.235 45.100 0.011 0.000 0.635 430 G HN 0.594 nan 8.290 nan 0.000 0.520 431 S N 0.157 115.879 115.700 0.037 0.000 2.568 431 S HA 0.446 4.912 4.470 -0.006 0.000 0.282 431 S C 0.198 174.854 174.600 0.093 0.000 1.338 431 S CA 0.443 58.691 58.200 0.079 0.000 1.045 431 S CB 1.549 64.818 63.200 0.115 0.000 0.873 431 S HN 0.643 nan 8.310 nan 0.000 0.516 432 Q N 1.532 121.391 119.800 0.099 0.000 2.330 432 Q HA 0.321 4.657 4.340 -0.006 0.000 0.269 432 Q C -0.513 175.562 176.000 0.126 0.000 1.022 432 Q CA -0.727 55.137 55.803 0.102 0.000 0.796 432 Q CB 1.089 29.871 28.738 0.074 0.000 1.271 432 Q HN 0.585 nan 8.270 nan 0.000 0.450 433 R N 2.538 123.133 120.500 0.158 0.000 2.537 433 R HA 0.227 4.563 4.340 -0.006 0.000 0.280 433 R C -0.382 176.091 176.300 0.289 0.000 1.058 433 R CA 0.198 56.407 56.100 0.180 0.000 1.057 433 R CB 0.360 30.733 30.300 0.123 0.000 0.973 433 R HN 0.526 nan 8.270 nan 0.000 0.438 434 V N 0.862 120.923 119.914 0.244 0.000 3.164 434 V HA 0.762 4.878 4.120 -0.006 0.000 0.313 434 V C 0.281 176.574 176.094 0.332 0.000 1.188 434 V CA -0.782 61.683 62.300 0.276 0.000 1.058 434 V CB 1.385 33.275 31.823 0.113 0.000 1.110 434 V HN 0.812 nan 8.190 nan 0.000 0.453 435 G N 0.028 109.023 108.800 0.325 0.000 2.503 435 G HA2 0.559 4.515 3.960 -0.006 0.000 0.257 435 G HA3 0.559 4.515 3.960 -0.006 0.000 0.257 435 G C -1.181 173.797 174.900 0.131 0.000 1.214 435 G CA -0.236 45.039 45.100 0.291 0.000 0.839 435 G HN 1.143 nan 8.290 nan 0.000 0.559 436 L N 2.232 123.502 121.223 0.079 0.000 2.541 436 L HA 0.485 4.822 4.340 -0.006 0.000 0.266 436 L C -0.840 176.046 176.870 0.026 0.000 0.966 436 L CA -0.465 54.404 54.840 0.048 0.000 0.871 436 L CB 2.134 44.218 42.059 0.042 0.000 1.232 436 L HN 0.342 nan 8.230 nan 0.000 0.408 437 V N 4.130 124.060 119.914 0.026 0.000 2.459 437 V HA 0.857 4.974 4.120 -0.006 0.000 0.295 437 V C 0.429 176.531 176.094 0.013 0.000 1.029 437 V CA -0.331 61.981 62.300 0.020 0.000 0.874 437 V CB 1.640 33.479 31.823 0.028 0.000 0.985 437 V HN 0.896 nan 8.190 nan 0.000 0.438 438 A N 3.101 125.928 122.820 0.012 0.000 2.310 438 A HA 0.551 4.868 4.320 -0.006 0.000 0.299 438 A C 1.183 178.777 177.584 0.017 0.000 1.147 438 A CA 0.234 52.278 52.037 0.011 0.000 0.818 438 A CB 0.911 19.918 19.000 0.012 0.000 1.096 438 A HN 1.130 nan 8.150 nan 0.000 0.495 439 S N 0.833 116.544 115.700 0.019 0.000 2.496 439 S HA 0.077 4.543 4.470 -0.006 0.000 0.224 439 S C 0.547 175.162 174.600 0.024 0.000 0.996 439 S CA 0.788 59.004 58.200 0.026 0.000 0.927 439 S CB -0.356 62.866 63.200 0.036 0.000 0.774 439 S HN 0.961 nan 8.310 nan 0.000 0.524 440 Q N -0.602 119.211 119.800 0.021 0.000 2.575 440 Q HA 0.448 4.784 4.340 -0.006 0.000 0.290 440 Q C -1.639 174.372 176.000 0.019 0.000 0.963 440 Q CA -1.182 54.633 55.803 0.020 0.000 0.783 440 Q CB 0.813 29.563 28.738 0.019 0.000 1.467 440 Q HN -0.061 nan 8.270 nan 0.000 0.402 441 K N 1.294 121.705 120.400 0.020 0.000 2.524 441 K HA 0.057 4.373 4.320 -0.006 0.000 0.279 441 K C -0.554 176.057 176.600 0.019 0.000 0.993 441 K CA 1.041 57.341 56.287 0.021 0.000 1.030 441 K CB 0.089 32.602 32.500 0.022 0.000 0.891 441 K HN 0.798 nan 8.250 nan 0.000 0.488 442 N N -0.016 118.698 118.700 0.022 0.000 2.823 442 N HA 0.159 4.895 4.740 -0.006 0.000 0.251 442 N C -1.163 174.362 175.510 0.025 0.000 1.392 442 N CA -0.772 52.289 53.050 0.019 0.000 0.864 442 N CB 1.088 39.583 38.487 0.015 0.000 1.481 442 N HN 0.172 nan 8.380 nan 0.000 0.508 443 D N -0.102 120.310 120.400 0.020 0.000 2.342 443 D HA 0.250 4.886 4.640 -0.006 0.000 0.221 443 D C -0.189 176.133 176.300 0.036 0.000 1.101 443 D CA 0.142 54.157 54.000 0.026 0.000 0.837 443 D CB 0.031 40.837 40.800 0.009 0.000 0.938 443 D HN 0.394 nan 8.370 nan 0.000 0.508 444 L N 0.513 121.759 121.223 0.038 0.000 2.379 444 L HA 0.355 4.691 4.340 -0.006 0.000 0.269 444 L C 0.347 177.265 176.870 0.079 0.000 1.084 444 L CA -0.664 54.207 54.840 0.051 0.000 0.802 444 L CB 1.218 43.296 42.059 0.032 0.000 1.175 444 L HN -0.271 nan 8.230 nan 0.000 0.448 445 D N 1.540 122.005 120.400 0.108 0.000 2.278 445 D HA 0.653 5.289 4.640 -0.006 0.000 0.245 445 D C -0.669 175.694 176.300 0.106 0.000 1.052 445 D CA -0.092 53.984 54.000 0.126 0.000 0.834 445 D CB 2.369 43.290 40.800 0.201 0.000 1.194 445 D HN 0.608 nan 8.370 nan 0.000 0.481 446 A N 1.367 124.236 122.820 0.083 0.000 2.572 446 A HA 0.703 5.019 4.320 -0.006 0.000 0.295 446 A C -1.485 176.142 177.584 0.071 0.000 1.072 446 A CA -0.746 51.341 52.037 0.084 0.000 0.691 446 A CB 2.211 21.250 19.000 0.066 0.000 1.291 446 A HN 0.351 nan 8.150 nan 0.000 0.404 447 V N 0.085 120.055 119.914 0.094 0.000 2.932 447 V HA 0.829 4.946 4.120 -0.006 0.000 0.307 447 V C -0.689 175.461 176.094 0.092 0.000 1.147 447 V CA 0.221 62.568 62.300 0.078 0.000 0.951 447 V CB 1.911 33.799 31.823 0.108 0.000 1.031 447 V HN 2.142 nan 8.190 nan 0.000 0.426 448 A N 6.084 128.948 122.820 0.073 0.000 2.365 448 A HA 1.001 5.317 4.320 -0.006 0.000 0.318 448 A C -1.570 176.059 177.584 0.075 0.000 1.091 448 A CA -0.536 51.546 52.037 0.074 0.000 0.763 448 A CB 1.506 20.553 19.000 0.078 0.000 1.248 448 A HN 0.907 nan 8.150 nan 0.000 0.442 449 L N 1.013 122.268 121.223 0.052 0.000 2.376 449 L HA 0.656 4.992 4.340 -0.006 0.000 0.258 449 L C -0.336 176.537 176.870 0.005 0.000 1.013 449 L CA -0.150 54.734 54.840 0.073 0.000 0.822 449 L CB 2.109 44.252 42.059 0.140 0.000 1.388 449 L HN 0.731 nan 8.230 nan 0.000 0.413 450 M N 0.541 120.160 119.600 0.031 0.000 2.243 450 M HA 0.432 4.909 4.480 -0.006 0.000 0.324 450 M C -0.567 175.794 176.300 0.100 0.000 1.031 450 M CA -0.488 54.801 55.300 -0.018 0.000 0.949 450 M CB 1.590 34.167 32.600 -0.038 0.000 1.615 450 M HN 0.548 nan 8.290 nan 0.000 0.430 451 H N 2.541 121.567 119.070 -0.072 0.000 2.822 451 H HA 0.004 4.556 4.556 -0.006 0.000 0.373 451 H C -1.575 173.724 175.328 -0.049 0.000 1.223 451 H CA -1.303 54.718 56.048 -0.046 0.000 1.436 451 H CB 0.344 30.069 29.762 -0.061 0.000 1.439 451 H HN 0.430 nan 8.280 nan 0.000 0.618 452 P HA -0.173 nan 4.420 nan 0.000 0.219 452 P C 0.838 178.140 177.300 0.004 0.000 1.146 452 P CA 1.472 64.585 63.100 0.022 0.000 0.808 452 P CB 0.083 31.784 31.700 0.001 0.000 0.779 453 D N -1.842 118.561 120.400 0.004 0.000 2.363 453 D HA 0.042 4.678 4.640 -0.006 0.000 0.226 453 D C 1.452 177.686 176.300 -0.111 0.000 1.020 453 D CA 0.847 54.813 54.000 -0.056 0.000 0.892 453 D CB -0.877 39.877 40.800 -0.077 0.000 0.900 453 D HN 0.230 nan 8.370 nan 0.000 0.531 454 G N -0.078 108.668 108.800 -0.091 0.000 2.194 454 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.236 454 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.236 454 G C 0.418 175.189 174.900 -0.215 0.000 0.987 454 G CA 0.334 45.360 45.100 -0.123 0.000 0.635 454 G HN 0.828 nan 8.290 nan 0.000 0.520 455 S N 0.107 115.622 115.700 -0.308 0.000 2.600 455 S HA 0.786 5.252 4.470 -0.006 0.000 0.265 455 S C 0.461 174.720 174.600 -0.569 0.000 1.325 455 S CA 0.568 58.490 58.200 -0.464 0.000 1.002 455 S CB 2.004 64.894 63.200 -0.515 0.000 0.921 455 S HN 1.915 nan 8.310 nan 0.000 0.554 456 A N 0.628 122.952 122.820 -0.827 0.000 2.320 456 A HA 0.794 5.110 4.320 -0.006 0.000 0.334 456 A C -0.513 176.518 177.584 -0.921 0.000 1.147 456 A CA -0.856 50.593 52.037 -0.980 0.000 0.820 456 A CB 1.303 19.378 19.000 -1.542 0.000 1.218 456 A HN 1.478 nan 8.150 nan 0.000 0.482 457 V N 2.244 121.824 119.914 -0.557 0.000 2.760 457 V HA 0.677 4.793 4.120 -0.006 0.000 0.309 457 V C -1.442 174.609 176.094 -0.072 0.000 1.077 457 V CA -0.360 61.788 62.300 -0.253 0.000 0.910 457 V CB 1.977 33.776 31.823 -0.041 0.000 1.008 457 V HN 0.828 nan 8.190 nan 0.000 0.424 458 V N 6.668 126.639 119.914 0.094 0.000 2.577 458 V HA 0.542 4.658 4.120 -0.006 0.000 0.303 458 V C -0.412 175.788 176.094 0.176 0.000 1.042 458 V CA -0.622 61.788 62.300 0.183 0.000 0.872 458 V CB 1.986 33.994 31.823 0.308 0.000 0.998 458 V HN 0.703 nan 8.190 nan 0.000 0.423 459 V N 5.261 125.225 119.914 0.082 0.000 2.427 459 V HA 0.587 4.704 4.120 -0.006 0.000 0.286 459 V C -0.270 175.870 176.094 0.078 0.000 1.034 459 V CA -0.527 61.763 62.300 -0.017 0.000 0.893 459 V CB 1.869 33.502 31.823 -0.316 0.000 0.982 459 V HN 0.615 nan 8.190 nan 0.000 0.452 460 V N 5.945 125.912 119.914 0.088 0.000 2.482 460 V HA 0.464 4.580 4.120 -0.006 0.000 0.295 460 V C -0.627 175.488 176.094 0.035 0.000 1.026 460 V CA -0.515 61.845 62.300 0.099 0.000 0.856 460 V CB 1.629 33.554 31.823 0.170 0.000 1.001 460 V HN 0.684 nan 8.190 nan 0.000 0.424 461 L N 4.532 125.797 121.223 0.070 0.000 2.322 461 L HA 0.710 5.046 4.340 -0.006 0.000 0.281 461 L C -0.426 176.501 176.870 0.094 0.000 1.014 461 L CA 0.094 54.991 54.840 0.095 0.000 0.815 461 L CB 1.688 43.854 42.059 0.178 0.000 1.247 461 L HN 0.625 nan 8.230 nan 0.000 0.421 462 N N 3.868 122.626 118.700 0.097 0.000 2.518 462 N HA 0.367 5.104 4.740 -0.006 0.000 0.254 462 N C 0.056 175.652 175.510 0.143 0.000 0.979 462 N CA -0.283 52.809 53.050 0.070 0.000 0.930 462 N CB 1.105 39.588 38.487 -0.007 0.000 1.152 462 N HN 0.708 nan 8.380 nan 0.000 0.505 463 R N 0.529 121.109 120.500 0.133 0.000 2.317 463 R HA 0.107 4.443 4.340 -0.006 0.000 0.208 463 R C 0.583 176.942 176.300 0.098 0.000 0.914 463 R CA -0.020 56.205 56.100 0.208 0.000 1.060 463 R CB 0.218 30.610 30.300 0.154 0.000 1.015 463 R HN 0.578 nan 8.270 nan 0.000 0.498 464 S N -0.378 115.269 115.700 -0.088 0.000 2.669 464 S HA 0.080 4.546 4.470 -0.006 0.000 0.270 464 S C 1.238 175.452 174.600 -0.643 0.000 1.225 464 S CA -0.431 57.639 58.200 -0.217 0.000 0.991 464 S CB 1.796 64.928 63.200 -0.113 0.000 0.987 464 S HN 0.144 nan 8.310 nan 0.000 0.552 465 S N 0.133 115.491 115.700 -0.570 0.000 2.522 465 S HA 0.086 4.552 4.470 -0.006 0.000 0.227 465 S C 0.257 174.678 174.600 -0.299 0.000 0.986 465 S CA -0.041 57.795 58.200 -0.607 0.000 0.929 465 S CB -0.602 62.500 63.200 -0.164 0.000 0.769 465 S HN 0.727 nan 8.310 nan 0.000 0.529 466 K N 2.087 122.364 120.400 -0.206 0.000 2.172 466 K HA 0.366 4.682 4.320 -0.006 0.000 0.276 466 K C -1.176 175.366 176.600 -0.098 0.000 1.013 466 K CA -0.765 55.456 56.287 -0.110 0.000 0.913 466 K CB 0.549 33.007 32.500 -0.070 0.000 1.055 466 K HN 0.088 nan 8.250 nan 0.000 0.461 467 D N 1.580 121.943 120.400 -0.062 0.000 2.414 467 D HA 0.075 4.711 4.640 -0.006 0.000 0.242 467 D C -0.526 175.755 176.300 -0.033 0.000 1.129 467 D CA 0.007 53.983 54.000 -0.041 0.000 0.885 467 D CB 0.963 41.754 40.800 -0.016 0.000 1.198 467 D HN 0.029 nan 8.370 nan 0.000 0.437 468 V N 4.374 124.271 119.914 -0.030 0.000 2.380 468 V HA 0.260 4.376 4.120 -0.006 0.000 0.286 468 V C -2.285 173.802 176.094 -0.012 0.000 1.015 468 V CA -1.717 60.570 62.300 -0.021 0.000 0.834 468 V CB 1.796 33.604 31.823 -0.026 0.000 1.009 468 V HN 0.381 nan 8.190 nan 0.000 0.428 469 P HA 0.390 nan 4.420 nan 0.000 0.268 469 P C -0.772 176.520 177.300 -0.013 0.000 1.204 469 P CA 0.117 63.218 63.100 0.002 0.000 0.768 469 P CB 0.569 32.276 31.700 0.011 0.000 0.842 470 L N -0.392 120.809 121.223 -0.036 0.000 2.671 470 L HA 0.827 5.163 4.340 -0.006 0.000 0.259 470 L C -1.209 175.574 176.870 -0.145 0.000 1.021 470 L CA -0.647 54.149 54.840 -0.074 0.000 0.871 470 L CB 2.137 44.148 42.059 -0.080 0.000 1.472 470 L HN 0.064 nan 8.230 nan 0.000 0.410 471 T N 1.621 116.058 114.554 -0.195 0.000 2.886 471 T HA 0.674 5.020 4.350 -0.006 0.000 0.292 471 T C -0.591 173.946 174.700 -0.272 0.000 1.012 471 T CA -0.235 61.688 62.100 -0.294 0.000 0.982 471 T CB 1.638 70.189 68.868 -0.528 0.000 1.018 471 T HN 0.503 nan 8.240 nan 0.000 0.451 472 I N 2.687 123.045 120.570 -0.354 0.000 2.339 472 I HA 0.414 4.580 4.170 -0.006 0.000 0.290 472 I C 0.189 176.078 176.117 -0.380 0.000 0.994 472 I CA -0.750 60.341 61.300 -0.348 0.000 1.191 472 I CB 1.457 39.176 38.000 -0.468 0.000 1.343 472 I HN 0.314 nan 8.210 nan 0.000 0.458 473 K N 5.348 125.555 120.400 -0.322 0.000 2.234 473 K HA 0.243 4.559 4.320 -0.006 0.000 0.277 473 K C -1.118 175.278 176.600 -0.341 0.000 1.038 473 K CA -0.442 55.535 56.287 -0.517 0.000 0.888 473 K CB 0.933 33.148 32.500 -0.475 0.000 1.091 473 K HN 0.462 nan 8.250 nan 0.000 0.467 474 D N 6.516 126.692 120.400 -0.374 0.000 2.462 474 D HA 0.211 4.847 4.640 -0.006 0.000 0.245 474 D C -1.689 174.508 176.300 -0.171 0.000 1.122 474 D CA -2.465 51.461 54.000 -0.124 0.000 0.864 474 D CB 1.822 42.696 40.800 0.123 0.000 1.098 474 D HN 0.323 nan 8.370 nan 0.000 0.541 475 P HA -0.141 nan 4.420 nan 0.000 0.221 475 P C 1.026 178.298 177.300 -0.047 0.000 1.145 475 P CA 0.662 63.697 63.100 -0.108 0.000 0.795 475 P CB 0.284 31.951 31.700 -0.054 0.000 0.775 476 A N -0.079 122.742 122.820 0.002 0.000 2.015 476 A HA -0.049 4.267 4.320 -0.006 0.000 0.219 476 A C 2.116 179.726 177.584 0.044 0.000 1.163 476 A CA 2.282 54.343 52.037 0.040 0.000 0.646 476 A CB -0.907 18.143 19.000 0.083 0.000 0.806 476 A HN 0.255 nan 8.150 nan 0.000 0.448 477 V N -6.405 113.517 119.914 0.014 0.000 3.294 477 V HA 0.626 4.743 4.120 -0.006 0.000 0.255 477 V C 1.003 177.068 176.094 -0.049 0.000 1.528 477 V CA 0.733 63.043 62.300 0.018 0.000 1.086 477 V CB -0.439 31.434 31.823 0.082 0.000 0.906 477 V HN 1.600 nan 8.190 nan 0.000 0.433 478 G N 0.865 109.560 108.800 -0.175 0.000 2.255 478 G HA2 0.112 4.068 3.960 -0.006 0.000 0.216 478 G HA3 0.112 4.068 3.960 -0.006 0.000 0.216 478 G C -1.333 173.270 174.900 -0.495 0.000 1.307 478 G CA -0.260 44.713 45.100 -0.211 0.000 1.162 478 G HN 0.418 nan 8.290 nan 0.000 0.494 479 F N 1.150 121.001 119.950 -0.165 0.000 2.507 479 F HA 0.683 5.206 4.527 -0.006 0.000 0.325 479 F C 0.514 176.134 175.800 -0.299 0.000 1.116 479 F CA -0.810 57.044 58.000 -0.244 0.000 0.930 479 F CB 1.969 40.861 39.000 -0.180 0.000 1.146 479 F HN 0.362 nan 8.300 nan 0.000 0.447 480 L N 3.094 124.116 121.223 -0.335 0.000 2.262 480 L HA 0.480 4.816 4.340 -0.006 0.000 0.288 480 L C -0.415 176.223 176.870 -0.387 0.000 1.035 480 L CA -0.541 54.011 54.840 -0.480 0.000 0.820 480 L CB 0.788 42.230 42.059 -1.028 0.000 1.204 480 L HN 0.617 nan 8.230 nan 0.000 0.424 481 E N 2.343 122.434 120.200 -0.182 0.000 2.167 481 E HA 0.443 4.789 4.350 -0.006 0.000 0.284 481 E C -0.278 176.273 176.600 -0.083 0.000 1.016 481 E CA -0.075 56.258 56.400 -0.111 0.000 0.817 481 E CB 2.010 31.715 29.700 0.007 0.000 1.080 481 E HN 0.538 nan 8.360 nan 0.000 0.397 482 T N 2.393 116.883 114.554 -0.107 0.000 2.681 482 T HA 0.641 4.987 4.350 -0.006 0.000 0.296 482 T C -1.465 173.256 174.700 0.036 0.000 1.157 482 T CA -0.528 61.566 62.100 -0.010 0.000 1.025 482 T CB 0.890 69.705 68.868 -0.087 0.000 1.441 482 T HN 0.328 nan 8.240 nan 0.000 0.504 483 I N 1.576 122.219 120.570 0.121 0.000 2.619 483 I HA 0.433 4.599 4.170 -0.006 0.000 0.292 483 I C -0.518 175.664 176.117 0.109 0.000 1.100 483 I CA -0.916 60.437 61.300 0.088 0.000 1.043 483 I CB 2.301 40.352 38.000 0.084 0.000 1.239 483 I HN 0.502 nan 8.210 nan 0.000 0.420 484 S N 7.151 122.848 115.700 -0.005 0.000 2.434 484 S HA 0.481 4.947 4.470 -0.006 0.000 0.318 484 S C -2.457 172.084 174.600 -0.099 0.000 1.062 484 S CA -1.533 56.577 58.200 -0.151 0.000 1.116 484 S CB 0.366 63.489 63.200 -0.128 0.000 0.977 484 S HN 0.214 nan 8.310 nan 0.000 0.480 485 P HA 0.170 nan 4.420 nan 0.000 0.269 485 P C 0.419 177.689 177.300 -0.050 0.000 1.215 485 P CA -0.043 63.044 63.100 -0.023 0.000 0.780 485 P CB 0.270 31.993 31.700 0.038 0.000 0.898 486 G N 1.169 109.921 108.800 -0.079 0.000 2.484 486 G HA2 0.031 3.987 3.960 -0.006 0.000 0.235 486 G HA3 0.031 3.987 3.960 -0.006 0.000 0.235 486 G C -0.638 174.215 174.900 -0.079 0.000 1.282 486 G CA -0.253 44.725 45.100 -0.205 0.000 0.857 486 G HN 0.592 nan 8.290 nan 0.000 0.571 487 Y N -0.241 120.130 120.300 0.118 0.000 3.037 487 Y HA -0.256 4.291 4.550 -0.006 0.000 0.204 487 Y C 1.280 177.317 175.900 0.227 0.000 1.275 487 Y CA 0.468 58.706 58.100 0.229 0.000 1.066 487 Y CB -1.858 36.600 38.460 -0.004 0.000 1.305 487 Y HN 0.877 nan 8.280 nan 0.000 0.499 488 S N -0.051 115.867 115.700 0.363 0.000 2.667 488 S HA 0.905 5.371 4.470 -0.006 0.000 0.292 488 S C -0.759 173.987 174.600 0.242 0.000 1.126 488 S CA -0.853 57.534 58.200 0.313 0.000 0.881 488 S CB 3.331 66.585 63.200 0.090 0.000 1.132 488 S HN 0.464 nan 8.310 nan 0.000 0.492 489 I N 0.673 121.322 120.570 0.131 0.000 2.656 489 I HA 0.533 4.699 4.170 -0.006 0.000 0.292 489 I C -1.594 174.453 176.117 -0.117 0.000 1.144 489 I CA -0.520 60.690 61.300 -0.150 0.000 1.038 489 I CB 1.785 39.508 38.000 -0.460 0.000 1.244 489 I HN 0.926 nan 8.210 nan 0.000 0.420 490 H N 4.283 123.203 119.070 -0.249 0.000 2.637 490 H HA 0.482 5.034 4.556 -0.006 0.000 0.363 490 H C -1.057 174.154 175.328 -0.195 0.000 1.131 490 H CA -1.008 54.917 56.048 -0.205 0.000 1.183 490 H CB 2.339 31.946 29.762 -0.258 0.000 1.637 490 H HN 0.421 nan 8.280 nan 0.000 0.531 491 T N 2.858 117.403 114.554 -0.015 0.000 2.792 491 T HA 0.261 4.608 4.350 -0.006 0.000 0.280 491 T C -0.940 173.565 174.700 -0.324 0.000 0.990 491 T CA -0.623 61.401 62.100 -0.127 0.000 0.960 491 T CB 0.475 69.237 68.868 -0.177 0.000 0.939 491 T HN 0.311 nan 8.240 nan 0.000 0.439 492 Y N 2.441 122.784 120.300 0.073 0.000 2.360 492 Y HA 0.677 5.223 4.550 -0.006 0.000 0.337 492 Y C -0.236 175.782 175.900 0.196 0.000 1.039 492 Y CA -1.084 57.122 58.100 0.177 0.000 1.109 492 Y CB 1.199 39.788 38.460 0.215 0.000 1.201 492 Y HN 0.403 nan 8.280 nan 0.000 0.458 493 L N 3.291 124.759 121.223 0.408 0.000 2.431 493 L HA 0.601 4.937 4.340 -0.006 0.000 0.266 493 L C -1.361 175.808 176.870 0.498 0.000 0.978 493 L CA -0.558 54.421 54.840 0.230 0.000 0.822 493 L CB 1.693 43.803 42.059 0.083 0.000 1.310 493 L HN 0.765 nan 8.230 nan 0.000 0.409 494 W N 0.221 121.613 121.300 0.154 0.000 3.248 494 W HA 0.623 5.279 4.660 -0.007 0.000 0.311 494 W C -1.199 175.479 176.519 0.265 0.000 1.258 494 W CA -0.782 56.694 57.345 0.219 0.000 1.191 494 W CB 0.407 29.985 29.460 0.197 0.000 1.389 494 W HN 0.303 nan 8.180 nan 0.000 0.561 495 H N 1.585 120.813 119.070 0.263 0.000 2.615 495 H HA 0.434 4.986 4.556 -0.006 0.000 0.363 495 H C 0.928 176.393 175.328 0.228 0.000 1.148 495 H CA -0.362 55.782 56.048 0.160 0.000 1.401 495 H CB 1.519 31.421 29.762 0.234 0.000 1.461 495 H HN 0.507 nan 8.280 nan 0.000 0.588 496 R N 0.835 121.429 120.500 0.157 0.000 2.365 496 R HA 0.120 4.456 4.340 -0.006 0.000 0.223 496 R C -0.178 176.203 176.300 0.134 0.000 0.899 496 R CA 0.097 56.296 56.100 0.165 0.000 1.059 496 R CB 0.654 30.982 30.300 0.047 0.000 1.086 496 R HN 0.762 nan 8.270 nan 0.000 0.522 497 Q N 0.000 119.880 119.800 0.133 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 497 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 497 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481