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 1ohy_1_A DATA FIRST_RESID 11 DATA SEQUENCE FDYDGPLMKT EVPGPRSREL MKQLNIIQNA EAVHFFCNYE ESRGNYLVDV DATA SEQUENCE DGNRMLDLYS QISSIPIGYS HPALVKLVQQ PQNVSTFINR PALGILPPEN DATA SEQUENCE FVEKLRESLL SVAPKGMSQL ITMACGSCSN ENAFKTIFMW YRSKERGQSA DATA SEQUENCE FSKEELETCM INQAPGCPDY SILSFMGAFH GRTMGCLATT HSKAIHKIDI DATA SEQUENCE PSFDWPIAPF PRLKYPLEEF VKENQQEEAR CLEEVEDLIV KYRKKKKTVA DATA SEQUENCE GIIVEPIQSE GGDNHASDDF FRKLRDISRK HGCAFLVDEV QTGGGSTGKF DATA SEQUENCE WAHEHWGLDD PADVMTFSKK MMTGGFFHKE EFRPNAPYRI FNTWLGDPSK DATA SEQUENCE NLLLAEVINI IKREDLLSNA AHAGKVLLTG LLDLQARYPQ FISRVRGRGT DATA SEQUENCE FCSFDTPDES IRNKLISIAR NKGVMLGGCG DKSIRFRPTL VFRDHHAHLF DATA SEQUENCE LNIFSDILAD F 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.766 175.800 -0.058 0.000 0.967 11 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 11 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 12 D N 1.592 121.962 120.400 -0.049 0.000 2.745 12 D HA 0.398 5.116 4.640 0.131 0.000 0.221 12 D C -1.054 175.237 176.300 -0.016 0.000 1.237 12 D CA -0.182 53.857 54.000 0.066 0.000 0.781 12 D CB 1.655 42.603 40.800 0.247 0.000 1.575 12 D HN 0.513 nan 8.370 nan 0.000 0.482 13 Y N 0.778 121.078 120.300 -0.000 0.000 2.279 13 Y HA 0.282 4.910 4.550 0.131 0.000 0.350 13 Y C 2.153 177.917 175.900 -0.226 0.000 1.288 13 Y CA 1.170 59.123 58.100 -0.244 0.000 1.547 13 Y CB 0.416 38.551 38.460 -0.541 0.000 1.381 13 Y HN 0.559 nan 8.280 nan 0.000 0.630 14 D N -0.322 120.070 120.400 -0.013 0.000 2.213 14 D HA 0.383 5.101 4.640 0.131 0.000 0.205 14 D C 0.878 177.200 176.300 0.037 0.000 0.961 14 D CA 1.179 55.188 54.000 0.016 0.000 0.853 14 D CB -0.127 40.680 40.800 0.012 0.000 0.967 14 D HN 0.837 nan 8.370 nan 0.000 0.496 15 G N -1.246 107.479 108.800 -0.125 0.000 2.342 15 G HA2 0.482 4.521 3.960 0.131 0.000 0.297 15 G HA3 0.482 4.521 3.960 0.131 0.000 0.297 15 G C -3.248 171.613 174.900 -0.065 0.000 1.313 15 G CA -0.268 44.861 45.100 0.047 0.000 0.830 15 G HN 0.108 nan 8.290 nan 0.000 0.506 16 P HA 0.556 nan 4.420 nan 0.000 0.274 16 P C -0.218 177.095 177.300 0.022 0.000 1.231 16 P CA -0.083 63.114 63.100 0.161 0.000 0.790 16 P CB 1.130 32.963 31.700 0.223 0.000 0.951 17 L N 2.369 123.573 121.223 -0.031 0.000 2.555 17 L HA 0.549 4.967 4.340 0.131 0.000 0.264 17 L C -0.495 176.342 176.870 -0.055 0.000 0.972 17 L CA -0.875 53.937 54.840 -0.047 0.000 0.876 17 L CB 1.232 43.243 42.059 -0.079 0.000 1.216 17 L HN 0.201 nan 8.230 nan 0.000 0.415 18 M N 1.911 121.489 119.600 -0.037 0.000 2.188 18 M HA 0.484 5.042 4.480 0.131 0.000 0.357 18 M C 0.875 177.145 176.300 -0.049 0.000 1.204 18 M CA -0.209 55.061 55.300 -0.050 0.000 1.095 18 M CB 1.206 33.781 32.600 -0.041 0.000 1.604 18 M HN 0.739 nan 8.290 nan 0.000 0.464 19 K N 0.663 121.028 120.400 -0.059 0.000 2.287 19 K HA 0.092 4.490 4.320 0.131 0.000 0.199 19 K C 0.842 177.414 176.600 -0.046 0.000 1.061 19 K CA 0.737 56.995 56.287 -0.049 0.000 0.976 19 K CB 0.568 33.038 32.500 -0.050 0.000 0.898 19 K HN 0.854 nan 8.250 nan 0.000 0.492 20 T N -0.364 114.155 114.554 -0.058 0.000 2.864 20 T HA 0.171 4.599 4.350 0.131 0.000 0.289 20 T C -0.612 174.050 174.700 -0.064 0.000 1.082 20 T CA -1.078 60.990 62.100 -0.054 0.000 1.009 20 T CB 2.008 70.846 68.868 -0.050 0.000 1.234 20 T HN 0.050 nan 8.240 nan 0.000 0.526 21 E N 0.848 121.017 120.200 -0.053 0.000 2.422 21 E HA 0.293 4.722 4.350 0.131 0.000 0.260 21 E C -0.897 175.657 176.600 -0.078 0.000 1.108 21 E CA -0.431 55.935 56.400 -0.056 0.000 0.943 21 E CB 0.475 30.154 29.700 -0.036 0.000 0.961 21 E HN 0.493 nan 8.360 nan 0.000 0.443 22 V N 3.146 123.005 119.914 -0.092 0.000 2.531 22 V HA 0.341 4.539 4.120 0.131 0.000 0.301 22 V C -2.054 174.017 176.094 -0.037 0.000 1.034 22 V CA -1.694 60.528 62.300 -0.130 0.000 0.865 22 V CB 1.534 33.183 31.823 -0.291 0.000 0.995 22 V HN 0.746 nan 8.190 nan 0.000 0.424 23 P HA 0.294 nan 4.420 nan 0.000 0.275 23 P C 0.146 177.455 177.300 0.015 0.000 1.228 23 P CA 0.153 63.287 63.100 0.056 0.000 0.786 23 P CB 1.326 33.124 31.700 0.165 0.000 0.927 24 G N 2.119 110.919 108.800 -0.001 0.000 2.557 24 G HA2 0.320 4.359 3.960 0.131 0.000 0.292 24 G HA3 0.320 4.359 3.960 0.131 0.000 0.292 24 G C -1.558 173.345 174.900 0.004 0.000 1.237 24 G CA -1.221 43.872 45.100 -0.013 0.000 0.978 24 G HN 0.287 nan 8.290 nan 0.000 0.498 25 P HA -0.123 nan 4.420 nan 0.000 0.216 25 P C 2.113 179.399 177.300 -0.022 0.000 1.153 25 P CA 2.052 65.144 63.100 -0.012 0.000 0.848 25 P CB 0.064 31.753 31.700 -0.017 0.000 0.787 26 R N 0.476 120.961 120.500 -0.025 0.000 2.096 26 R HA -0.043 4.375 4.340 0.131 0.000 0.235 26 R C 2.454 178.715 176.300 -0.065 0.000 1.127 26 R CA 2.194 58.267 56.100 -0.045 0.000 0.968 26 R CB -2.130 28.150 30.300 -0.033 0.000 0.861 26 R HN 0.236 nan 8.270 nan 0.000 0.440 27 S N -0.005 115.697 115.700 0.002 0.000 2.371 27 S HA -0.070 4.478 4.470 0.131 0.000 0.224 27 S C 2.172 176.790 174.600 0.030 0.000 1.029 27 S CA 1.116 59.359 58.200 0.071 0.000 0.978 27 S CB -0.165 63.173 63.200 0.229 0.000 0.833 27 S HN 0.650 nan 8.310 nan 0.000 0.466 28 R N 1.000 121.518 120.500 0.030 0.000 2.115 28 R HA 0.011 4.430 4.340 0.131 0.000 0.230 28 R C 2.281 178.566 176.300 -0.025 0.000 1.111 28 R CA 0.847 56.963 56.100 0.027 0.000 0.976 28 R CB -0.181 30.135 30.300 0.026 0.000 0.870 28 R HN 0.325 nan 8.270 nan 0.000 0.445 29 E N 1.231 121.390 120.200 -0.068 0.000 2.047 29 E HA -0.145 4.284 4.350 0.131 0.000 0.191 29 E C 2.092 178.592 176.600 -0.167 0.000 0.987 29 E CA 1.090 57.433 56.400 -0.094 0.000 0.799 29 E CB -0.038 29.607 29.700 -0.091 0.000 0.752 29 E HN 0.283 nan 8.360 nan 0.000 0.449 30 L N 0.004 121.030 121.223 -0.328 0.000 2.042 30 L HA -0.226 4.192 4.340 0.131 0.000 0.210 30 L C 2.784 179.402 176.870 -0.421 0.000 1.076 30 L CA 1.241 55.685 54.840 -0.660 0.000 0.749 30 L CB -0.385 40.711 42.059 -1.604 0.000 0.893 30 L HN 0.182 nan 8.230 nan 0.000 0.432 31 M N -0.843 118.681 119.600 -0.126 0.000 2.149 31 M HA -0.235 4.323 4.480 0.131 0.000 0.261 31 M C 2.578 178.928 176.300 0.083 0.000 1.064 31 M CA 1.583 56.993 55.300 0.184 0.000 1.102 31 M CB -0.368 32.363 32.600 0.218 0.000 1.369 31 M HN -0.009 nan 8.290 nan 0.000 0.408 32 K N 0.252 120.661 120.400 0.015 0.000 2.032 32 K HA -0.203 4.196 4.320 0.131 0.000 0.209 32 K C 1.827 178.433 176.600 0.010 0.000 1.048 32 K CA 1.991 58.284 56.287 0.010 0.000 0.927 32 K CB -0.507 31.986 32.500 -0.011 0.000 0.712 32 K HN 0.614 nan 8.250 nan 0.000 0.441 33 Q N -0.501 119.288 119.800 -0.017 0.000 2.016 33 Q HA -0.058 4.361 4.340 0.131 0.000 0.200 33 Q C 2.275 178.296 176.000 0.034 0.000 0.978 33 Q CA 1.781 57.579 55.803 -0.008 0.000 0.833 33 Q CB -0.349 28.362 28.738 -0.044 0.000 0.895 33 Q HN 0.341 nan 8.270 nan 0.000 0.427 34 L N 1.288 122.558 121.223 0.077 0.000 2.191 34 L HA -0.161 4.257 4.340 0.131 0.000 0.212 34 L C 1.621 178.545 176.870 0.090 0.000 1.103 34 L CA 1.725 56.642 54.840 0.127 0.000 0.769 34 L CB -0.482 41.734 42.059 0.262 0.000 0.908 34 L HN 0.148 nan 8.230 nan 0.000 0.438 35 N N -0.898 117.849 118.700 0.079 0.000 2.453 35 N HA -0.141 4.677 4.740 0.131 0.000 0.183 35 N C 1.607 177.142 175.510 0.042 0.000 1.041 35 N CA 0.923 54.009 53.050 0.060 0.000 0.900 35 N CB -0.019 38.502 38.487 0.057 0.000 0.961 35 N HN 0.311 nan 8.380 nan 0.000 0.443 36 I N 0.517 121.109 120.570 0.036 0.000 2.252 36 I HA -0.191 4.058 4.170 0.131 0.000 0.245 36 I C 1.721 177.855 176.117 0.028 0.000 1.102 36 I CA 1.121 62.438 61.300 0.027 0.000 1.385 36 I CB -1.012 37.001 38.000 0.022 0.000 1.064 36 I HN 0.220 nan 8.210 nan 0.000 0.414 37 I N -0.168 120.422 120.570 0.034 0.000 2.716 37 I HA -0.073 4.176 4.170 0.131 0.000 0.259 37 I C 0.920 177.055 176.117 0.030 0.000 1.172 37 I CA 0.363 61.681 61.300 0.031 0.000 1.478 37 I CB -0.219 37.803 38.000 0.036 0.000 1.104 37 I HN 0.362 nan 8.210 nan 0.000 0.439 38 Q N 0.298 120.119 119.800 0.035 0.000 2.578 38 Q HA 0.258 4.676 4.340 0.131 0.000 0.284 38 Q C -1.063 174.958 176.000 0.034 0.000 0.960 38 Q CA -0.918 54.903 55.803 0.030 0.000 0.809 38 Q CB 0.957 29.712 28.738 0.028 0.000 1.462 38 Q HN -0.030 nan 8.270 nan 0.000 0.392 39 N N 0.500 119.217 118.700 0.029 0.000 2.423 39 N HA 0.116 4.935 4.740 0.131 0.000 0.275 39 N C -0.425 175.105 175.510 0.034 0.000 1.283 39 N CA 0.835 53.904 53.050 0.031 0.000 0.932 39 N CB 1.135 39.638 38.487 0.027 0.000 1.185 39 N HN 0.664 nan 8.380 nan 0.000 0.483 40 A N 3.653 126.501 122.820 0.046 0.000 2.423 40 A HA 0.127 4.526 4.320 0.131 0.000 0.246 40 A C 1.415 179.034 177.584 0.059 0.000 1.278 40 A CA -0.239 51.832 52.037 0.056 0.000 0.903 40 A CB -0.065 18.989 19.000 0.091 0.000 0.997 40 A HN 0.777 nan 8.150 nan 0.000 0.510 41 E N 0.130 120.362 120.200 0.052 0.000 2.265 41 E HA -0.128 4.300 4.350 0.131 0.000 0.196 41 E C 1.944 178.587 176.600 0.071 0.000 0.996 41 E CA 0.909 57.346 56.400 0.061 0.000 0.832 41 E CB -0.076 29.655 29.700 0.051 0.000 0.756 41 E HN 0.655 nan 8.360 nan 0.000 0.491 42 A N 1.116 123.967 122.820 0.052 0.000 2.167 42 A HA 0.016 4.415 4.320 0.131 0.000 0.214 42 A C 1.176 178.796 177.584 0.060 0.000 1.151 42 A CA 0.052 52.123 52.037 0.057 0.000 0.735 42 A CB 0.078 19.082 19.000 0.007 0.000 0.802 42 A HN 0.011 nan 8.150 nan 0.000 0.467 43 V N 1.961 121.895 119.914 0.032 0.000 2.458 43 V HA -0.040 4.159 4.120 0.131 0.000 0.287 43 V C 1.421 177.607 176.094 0.152 0.000 1.009 43 V CA 0.204 62.498 62.300 -0.011 0.000 1.091 43 V CB -0.320 31.504 31.823 0.002 0.000 0.960 43 V HN 0.572 nan 8.190 nan 0.000 0.476 44 H N 5.428 124.437 119.070 -0.102 0.000 2.284 44 H HA 0.169 4.804 4.556 0.131 0.000 0.304 44 H C 0.334 175.770 175.328 0.181 0.000 1.069 44 H CA 1.714 57.755 56.048 -0.011 0.000 1.327 44 H CB -0.028 29.634 29.762 -0.168 0.000 1.387 44 H HN 0.691 nan 8.280 nan 0.000 0.498 45 F N -4.017 116.026 119.950 0.155 0.000 2.807 45 F HA 0.445 5.048 4.527 0.127 0.000 0.316 45 F C -1.479 174.366 175.800 0.075 0.000 1.162 45 F CA -1.786 56.301 58.000 0.146 0.000 0.910 45 F CB 0.705 39.770 39.000 0.107 0.000 1.314 45 F HN -0.294 nan 8.300 nan 0.000 0.454 46 F N 1.451 121.527 119.950 0.210 0.000 2.399 46 F HA 0.648 5.253 4.527 0.131 0.000 0.334 46 F C 0.281 176.138 175.800 0.095 0.000 1.097 46 F CA -0.641 57.409 58.000 0.084 0.000 1.076 46 F CB 1.348 40.387 39.000 0.064 0.000 1.162 46 F HN 0.649 nan 8.300 nan 0.000 0.495 47 C N 2.151 121.484 119.300 0.055 0.000 2.407 47 C HA 0.466 5.004 4.460 0.131 0.000 0.366 47 C C 0.060 174.944 174.990 -0.177 0.000 1.213 47 C CA -0.863 58.034 59.018 -0.202 0.000 2.011 47 C CB 1.597 28.829 27.740 -0.847 0.000 2.306 47 C HN 0.748 nan 8.230 nan 0.000 0.527 48 N N -0.250 118.280 118.700 -0.283 0.000 2.804 48 N HA 0.258 5.076 4.740 0.131 0.000 0.251 48 N C -0.263 175.132 175.510 -0.191 0.000 1.250 48 N CA -0.310 52.661 53.050 -0.133 0.000 0.820 48 N CB 0.030 38.484 38.487 -0.056 0.000 1.156 48 N HN 0.625 nan 8.380 nan 0.000 0.512 49 Y N 1.023 121.304 120.300 -0.032 0.000 2.421 49 Y HA -0.057 4.570 4.550 0.130 0.000 0.292 49 Y C 1.702 177.600 175.900 -0.003 0.000 1.136 49 Y CA 0.821 58.881 58.100 -0.066 0.000 1.255 49 Y CB 0.296 38.730 38.460 -0.044 0.000 0.991 49 Y HN 0.438 nan 8.280 nan 0.000 0.552 50 E N -0.039 120.241 120.200 0.134 0.000 2.085 50 E HA -0.162 4.266 4.350 0.131 0.000 0.194 50 E C 2.128 178.784 176.600 0.094 0.000 0.994 50 E CA 1.631 58.092 56.400 0.101 0.000 0.801 50 E CB -0.199 29.545 29.700 0.072 0.000 0.743 50 E HN 0.236 nan 8.360 nan 0.000 0.453 51 E N -0.169 120.078 120.200 0.078 0.000 2.474 51 E HA 0.164 4.593 4.350 0.131 0.000 0.194 51 E C 0.309 177.020 176.600 0.184 0.000 1.041 51 E CA 0.015 56.486 56.400 0.117 0.000 0.874 51 E CB 0.476 30.224 29.700 0.081 0.000 0.914 51 E HN 0.180 nan 8.360 nan 0.000 0.498 52 S N 0.865 116.629 115.700 0.106 0.000 2.585 52 S HA 0.522 5.070 4.470 0.131 0.000 0.273 52 S C 0.255 175.028 174.600 0.290 0.000 1.339 52 S CA -0.232 58.046 58.200 0.129 0.000 1.028 52 S CB 0.840 63.916 63.200 -0.207 0.000 0.906 52 S HN 0.250 nan 8.310 nan 0.000 0.528 53 R N -0.197 120.558 120.500 0.424 0.000 2.725 53 R HA 0.444 4.863 4.340 0.131 0.000 0.276 53 R C 0.547 177.082 176.300 0.392 0.000 1.189 53 R CA 0.531 56.830 56.100 0.331 0.000 1.083 53 R CB 0.307 30.691 30.300 0.139 0.000 1.262 53 R HN 0.919 nan 8.270 nan 0.000 0.415 54 G N 3.270 112.226 108.800 0.260 0.000 2.665 54 G HA2 -0.478 3.561 3.960 0.131 0.000 0.326 54 G HA3 -0.478 3.561 3.960 0.131 0.000 0.326 54 G C 0.468 175.485 174.900 0.195 0.000 1.231 54 G CA 0.999 46.213 45.100 0.190 0.000 0.992 54 G HN 0.690 nan 8.290 nan 0.000 0.549 55 N N 0.094 118.877 118.700 0.139 0.000 2.398 55 N HA 0.277 5.096 4.740 0.131 0.000 0.188 55 N C -0.264 175.159 175.510 -0.145 0.000 1.122 55 N CA 0.319 53.301 53.050 -0.114 0.000 0.866 55 N CB 0.160 38.351 38.487 -0.492 0.000 0.970 55 N HN 0.439 nan 8.380 nan 0.000 0.462 56 Y N 0.525 121.010 120.300 0.309 0.000 2.331 56 Y HA 0.398 5.028 4.550 0.132 0.000 0.338 56 Y C -0.346 175.686 175.900 0.220 0.000 0.976 56 Y CA -1.203 57.054 58.100 0.262 0.000 1.137 56 Y CB 0.987 39.602 38.460 0.260 0.000 1.172 56 Y HN -0.098 nan 8.280 nan 0.000 0.478 57 L N 4.757 126.094 121.223 0.190 0.000 2.289 57 L HA 0.687 5.105 4.340 0.131 0.000 0.285 57 L C -1.040 175.796 176.870 -0.057 0.000 1.049 57 L CA -0.557 54.229 54.840 -0.090 0.000 0.804 57 L CB 1.004 43.057 42.059 -0.009 0.000 1.195 57 L HN 0.410 nan 8.230 nan 0.000 0.428 58 V N 4.684 124.506 119.914 -0.153 0.000 2.417 58 V HA 0.409 4.607 4.120 0.131 0.000 0.291 58 V C -0.398 175.625 176.094 -0.119 0.000 1.024 58 V CA -0.785 61.443 62.300 -0.121 0.000 0.861 58 V CB 1.543 33.301 31.823 -0.108 0.000 0.985 58 V HN 0.898 nan 8.190 nan 0.000 0.436 59 D N 3.716 124.070 120.400 -0.078 0.000 2.432 59 D HA 0.195 4.913 4.640 0.131 0.000 0.258 59 D C 1.116 177.408 176.300 -0.012 0.000 1.146 59 D CA -0.279 53.718 54.000 -0.006 0.000 1.015 59 D CB 1.604 42.372 40.800 -0.053 0.000 1.107 59 D HN 0.329 nan 8.370 nan 0.000 0.529 60 V N -2.578 117.365 119.914 0.049 0.000 3.141 60 V HA -0.033 4.165 4.120 0.131 0.000 0.265 60 V C 0.763 176.858 176.094 0.002 0.000 1.126 60 V CA 1.337 63.658 62.300 0.035 0.000 1.141 60 V CB -0.611 31.257 31.823 0.075 0.000 0.743 60 V HN 0.478 nan 8.190 nan 0.000 0.492 61 D N 0.684 121.076 120.400 -0.014 0.000 2.340 61 D HA 0.277 4.996 4.640 0.131 0.000 0.217 61 D C 1.749 178.020 176.300 -0.048 0.000 1.081 61 D CA 0.946 54.926 54.000 -0.033 0.000 0.842 61 D CB 0.884 41.660 40.800 -0.040 0.000 0.934 61 D HN 0.711 nan 8.370 nan 0.000 0.511 62 G N 1.469 110.236 108.800 -0.055 0.000 2.175 62 G HA2 -0.237 3.802 3.960 0.131 0.000 0.244 62 G HA3 -0.237 3.802 3.960 0.131 0.000 0.244 62 G C 0.290 175.134 174.900 -0.093 0.000 0.982 62 G CA -0.490 44.571 45.100 -0.066 0.000 0.641 62 G HN 0.187 nan 8.290 nan 0.000 0.527 63 N N 0.455 119.090 118.700 -0.109 0.000 2.492 63 N HA 0.326 5.145 4.740 0.131 0.000 0.262 63 N C 0.306 175.735 175.510 -0.135 0.000 1.202 63 N CA 0.212 53.184 53.050 -0.130 0.000 0.926 63 N CB 0.983 39.365 38.487 -0.174 0.000 1.078 63 N HN 0.596 nan 8.380 nan 0.000 0.454 64 R N 2.736 123.163 120.500 -0.123 0.000 2.337 64 R HA 0.376 4.794 4.340 0.131 0.000 0.319 64 R C -0.863 175.449 176.300 0.019 0.000 0.954 64 R CA -0.414 55.618 56.100 -0.114 0.000 0.840 64 R CB 0.548 30.684 30.300 -0.272 0.000 1.164 64 R HN 0.487 nan 8.270 nan 0.000 0.472 65 M N 4.196 123.840 119.600 0.073 0.000 2.472 65 M HA 0.301 4.860 4.480 0.131 0.000 0.331 65 M C -0.778 175.622 176.300 0.166 0.000 1.170 65 M CA -1.264 54.104 55.300 0.114 0.000 1.009 65 M CB 1.968 34.585 32.600 0.029 0.000 1.672 65 M HN 0.445 nan 8.290 nan 0.000 0.453 66 L N 2.700 123.984 121.223 0.101 0.000 2.325 66 L HA 0.230 4.648 4.340 0.131 0.000 0.284 66 L C -0.648 176.175 176.870 -0.079 0.000 1.089 66 L CA 0.302 55.039 54.840 -0.172 0.000 0.836 66 L CB 0.008 42.064 42.059 -0.005 0.000 1.184 66 L HN 0.491 nan 8.230 nan 0.000 0.444 67 D N 5.283 125.618 120.400 -0.109 0.000 2.396 67 D HA 0.200 4.919 4.640 0.131 0.000 0.225 67 D C 0.153 176.421 176.300 -0.053 0.000 1.121 67 D CA -0.082 53.930 54.000 0.020 0.000 0.853 67 D CB 0.620 41.530 40.800 0.183 0.000 1.043 67 D HN 0.642 nan 8.370 nan 0.000 0.500 68 L N 3.742 124.915 121.223 -0.084 0.000 2.872 68 L HA 0.168 4.587 4.340 0.131 0.000 0.245 68 L C 0.366 177.163 176.870 -0.122 0.000 1.211 68 L CA -0.308 54.418 54.840 -0.191 0.000 1.013 68 L CB -0.012 41.882 42.059 -0.275 0.000 1.326 68 L HN 0.391 nan 8.230 nan 0.000 0.525 69 Y N 0.983 121.161 120.300 -0.203 0.000 2.526 69 Y HA 0.013 4.647 4.550 0.139 0.000 0.265 69 Y C 1.654 177.465 175.900 -0.148 0.000 1.092 69 Y CA -0.167 57.817 58.100 -0.193 0.000 1.277 69 Y CB 0.498 38.880 38.460 -0.130 0.000 1.228 69 Y HN 0.341 nan 8.280 nan 0.000 0.507 70 S N 1.707 117.360 115.700 -0.078 0.000 3.559 70 S HA -0.284 4.264 4.470 0.131 0.000 0.369 70 S C -0.151 174.315 174.600 -0.222 0.000 0.987 70 S CA 0.779 58.888 58.200 -0.152 0.000 1.187 70 S CB -2.310 60.763 63.200 -0.212 0.000 0.914 70 S HN 0.592 nan 8.310 nan 0.000 0.480 71 Q N -0.579 119.097 119.800 -0.206 0.000 2.452 71 Q HA -0.234 4.184 4.340 0.131 0.000 0.318 71 Q C 0.894 176.618 176.000 -0.459 0.000 1.386 71 Q CA 1.226 56.870 55.803 -0.264 0.000 0.872 71 Q CB -2.643 26.029 28.738 -0.110 0.000 1.151 71 Q HN 1.752 nan 8.270 nan 0.000 0.417 72 I N -2.738 117.281 120.570 -0.917 0.000 6.679 72 I HA -0.329 3.920 4.170 0.131 0.000 0.126 72 I C 0.518 176.348 176.117 -0.479 0.000 1.811 72 I CA 1.034 61.772 61.300 -0.935 0.000 2.117 72 I CB -2.206 35.449 38.000 -0.576 0.000 3.492 72 I HN 0.555 nan 8.210 nan 0.000 0.193 73 S N 0.078 115.531 115.700 -0.412 0.000 3.808 73 S HA -0.158 4.390 4.470 0.131 0.000 0.312 73 S C 1.021 175.518 174.600 -0.171 0.000 1.134 73 S CA 1.103 59.157 58.200 -0.243 0.000 0.884 73 S CB -1.081 62.011 63.200 -0.180 0.000 0.918 73 S HN 1.302 nan 8.310 nan 0.000 0.523 74 S N -0.596 114.993 115.700 -0.184 0.000 2.666 74 S HA 0.448 4.997 4.470 0.131 0.000 0.239 74 S C 0.110 174.633 174.600 -0.129 0.000 1.031 74 S CA -0.437 57.685 58.200 -0.129 0.000 1.015 74 S CB 0.326 63.454 63.200 -0.120 0.000 0.981 74 S HN 0.407 nan 8.310 nan 0.000 0.547 75 I N 4.418 124.885 120.570 -0.172 0.000 2.306 75 I HA 0.386 4.634 4.170 0.131 0.000 0.288 75 I C -1.576 174.430 176.117 -0.184 0.000 1.036 75 I CA -2.670 58.509 61.300 -0.201 0.000 1.221 75 I CB 1.010 38.800 38.000 -0.350 0.000 1.385 75 I HN 0.035 nan 8.210 nan 0.000 0.472 76 P HA -0.025 nan 4.420 nan 0.000 0.214 76 P C 0.953 178.189 177.300 -0.107 0.000 1.162 76 P CA 1.403 64.425 63.100 -0.130 0.000 0.871 76 P CB 0.613 32.247 31.700 -0.111 0.000 0.783 77 I N -4.953 115.571 120.570 -0.077 0.000 3.424 77 I HA 0.626 4.875 4.170 0.131 0.000 0.339 77 I C 0.170 176.322 176.117 0.057 0.000 1.549 77 I CA -0.583 60.721 61.300 0.006 0.000 1.049 77 I CB 0.156 38.165 38.000 0.014 0.000 1.439 77 I HN 0.052 nan 8.210 nan 0.000 0.500 78 G N 1.459 110.198 108.800 -0.100 0.000 2.795 78 G HA2 -0.254 3.784 3.960 0.131 0.000 0.664 78 G HA3 -0.254 3.784 3.960 0.131 0.000 0.664 78 G C -0.837 173.975 174.900 -0.147 0.000 1.381 78 G CA -0.684 44.310 45.100 -0.176 0.000 0.853 78 G HN 0.438 nan 8.290 nan 0.000 0.545 79 Y N 0.442 120.812 120.300 0.118 0.000 2.336 79 Y HA 0.385 5.013 4.550 0.129 0.000 0.331 79 Y C 1.843 177.817 175.900 0.124 0.000 1.211 79 Y CA 0.928 59.112 58.100 0.140 0.000 1.346 79 Y CB 1.226 39.799 38.460 0.188 0.000 1.271 79 Y HN 1.112 nan 8.280 nan 0.000 0.538 80 S N 0.781 116.656 115.700 0.291 0.000 3.549 80 S HA -0.260 4.288 4.470 0.131 0.000 0.366 80 S C -0.203 174.479 174.600 0.137 0.000 1.012 80 S CA 0.396 58.707 58.200 0.185 0.000 1.141 80 S CB -1.835 61.463 63.200 0.163 0.000 0.910 80 S HN 0.686 nan 8.310 nan 0.000 0.471 81 H N 1.696 120.813 119.070 0.077 0.000 3.004 81 H HA 0.104 4.738 4.556 0.130 0.000 0.316 81 H C -1.552 173.800 175.328 0.040 0.000 1.014 81 H CA -1.198 54.879 56.048 0.049 0.000 1.454 81 H CB 0.775 30.554 29.762 0.029 0.000 1.472 81 H HN 0.062 nan 8.280 nan 0.000 0.571 82 P HA -0.141 nan 4.420 nan 0.000 0.217 82 P C 1.059 178.494 177.300 0.226 0.000 1.148 82 P CA 1.926 65.102 63.100 0.127 0.000 0.828 82 P CB 0.167 31.874 31.700 0.011 0.000 0.783 83 A N -0.769 122.309 122.820 0.431 0.000 1.930 83 A HA -0.119 4.279 4.320 0.131 0.000 0.217 83 A C 2.134 179.776 177.584 0.097 0.000 1.175 83 A CA 1.218 53.357 52.037 0.170 0.000 0.627 83 A CB -1.446 17.564 19.000 0.016 0.000 0.815 83 A HN 0.124 nan 8.150 nan 0.000 0.443 84 L N -0.601 120.692 121.223 0.116 0.000 2.109 84 L HA -0.102 4.316 4.340 0.131 0.000 0.207 84 L C 2.458 179.381 176.870 0.089 0.000 1.086 84 L CA 0.700 55.590 54.840 0.083 0.000 0.760 84 L CB -0.674 41.434 42.059 0.082 0.000 0.910 84 L HN 0.214 nan 8.230 nan 0.000 0.437 85 V N 0.866 120.838 119.914 0.097 0.000 2.287 85 V HA -0.344 3.855 4.120 0.131 0.000 0.248 85 V C 3.187 179.312 176.094 0.052 0.000 1.053 85 V CA 2.612 64.948 62.300 0.061 0.000 1.027 85 V CB -1.109 30.748 31.823 0.057 0.000 0.646 85 V HN 0.557 nan 8.190 nan 0.000 0.447 86 K N -0.076 120.362 120.400 0.064 0.000 2.063 86 K HA -0.157 4.241 4.320 0.131 0.000 0.208 86 K C 2.045 178.682 176.600 0.061 0.000 1.048 86 K CA 2.029 58.348 56.287 0.054 0.000 0.928 86 K CB -1.039 31.493 32.500 0.053 0.000 0.713 86 K HN 0.507 nan 8.250 nan 0.000 0.442 87 L N 0.440 121.709 121.223 0.077 0.000 1.990 87 L HA -0.211 4.207 4.340 0.131 0.000 0.213 87 L C 2.593 179.558 176.870 0.158 0.000 1.072 87 L CA 1.548 56.455 54.840 0.111 0.000 0.755 87 L CB -0.697 41.440 42.059 0.131 0.000 0.889 87 L HN 0.241 nan 8.230 nan 0.000 0.432 88 V N -0.717 119.269 119.914 0.119 0.000 2.759 88 V HA -0.254 3.944 4.120 0.131 0.000 0.256 88 V C 2.294 178.393 176.094 0.008 0.000 1.080 88 V CA 1.418 63.732 62.300 0.023 0.000 1.101 88 V CB -0.485 31.235 31.823 -0.172 0.000 0.698 88 V HN 0.506 nan 8.190 nan 0.000 0.477 89 Q N -0.804 119.012 119.800 0.028 0.000 2.378 89 Q HA -0.029 4.390 4.340 0.131 0.000 0.205 89 Q C 0.590 176.612 176.000 0.038 0.000 0.954 89 Q CA 0.270 56.085 55.803 0.020 0.000 0.901 89 Q CB 0.081 28.830 28.738 0.019 0.000 0.981 89 Q HN 0.559 nan 8.270 nan 0.000 0.483 90 Q N 0.890 120.727 119.800 0.062 0.000 2.271 90 Q HA 0.010 4.429 4.340 0.131 0.000 0.273 90 Q C -1.826 174.214 176.000 0.068 0.000 1.051 90 Q CA -1.105 54.734 55.803 0.061 0.000 0.901 90 Q CB 0.490 29.268 28.738 0.067 0.000 1.174 90 Q HN 0.083 nan 8.270 nan 0.000 0.385 91 P HA -0.190 nan 4.420 nan 0.000 0.218 91 P C 0.625 177.956 177.300 0.052 0.000 1.148 91 P CA 1.327 64.455 63.100 0.046 0.000 0.822 91 P CB 0.420 32.139 31.700 0.032 0.000 0.784 92 Q N -1.110 118.717 119.800 0.046 0.000 2.291 92 Q HA -0.070 4.348 4.340 0.131 0.000 0.205 92 Q C 1.416 177.441 176.000 0.042 0.000 0.970 92 Q CA 1.015 56.840 55.803 0.036 0.000 0.876 92 Q CB -0.827 27.926 28.738 0.025 0.000 0.935 92 Q HN 0.316 nan 8.270 nan 0.000 0.455 93 N N -0.596 118.149 118.700 0.075 0.000 2.353 93 N HA 0.023 4.842 4.740 0.131 0.000 0.185 93 N C 1.300 176.913 175.510 0.172 0.000 1.098 93 N CA 0.213 53.316 53.050 0.088 0.000 0.872 93 N CB 0.288 38.872 38.487 0.162 0.000 0.970 93 N HN 0.066 nan 8.380 nan 0.000 0.467 94 V N 0.877 120.900 119.914 0.182 0.000 2.282 94 V HA -0.279 3.919 4.120 0.131 0.000 0.249 94 V C 2.553 178.740 176.094 0.156 0.000 1.057 94 V CA 2.136 64.558 62.300 0.205 0.000 1.032 94 V CB -0.799 31.088 31.823 0.107 0.000 0.645 94 V HN 0.371 nan 8.190 nan 0.000 0.447 95 S N -0.418 115.324 115.700 0.071 0.000 2.365 95 S HA -0.282 4.266 4.470 0.131 0.000 0.225 95 S C 2.070 176.665 174.600 -0.010 0.000 1.039 95 S CA 2.561 60.779 58.200 0.029 0.000 1.033 95 S CB -0.585 62.621 63.200 0.010 0.000 0.887 95 S HN 0.718 nan 8.310 nan 0.000 0.447 96 T N 1.049 115.554 114.554 -0.081 0.000 2.699 96 T HA -0.103 4.325 4.350 0.131 0.000 0.268 96 T C 1.303 175.850 174.700 -0.256 0.000 1.036 96 T CA 1.833 63.801 62.100 -0.219 0.000 1.147 96 T CB -0.604 68.029 68.868 -0.392 0.000 0.862 96 T HN 0.541 nan 8.240 nan 0.000 0.446 97 F N 0.729 120.662 119.950 -0.028 0.000 2.558 97 F HA 0.238 4.843 4.527 0.130 0.000 0.298 97 F C 1.864 177.634 175.800 -0.050 0.000 1.119 97 F CA 0.295 58.271 58.000 -0.041 0.000 1.451 97 F CB -0.170 38.812 39.000 -0.030 0.000 1.091 97 F HN 0.234 nan 8.300 nan 0.000 0.563 98 I N -4.443 116.193 120.570 0.110 0.000 4.338 98 I HA 0.343 4.591 4.170 0.131 0.000 0.329 98 I C -0.434 175.694 176.117 0.018 0.000 1.378 98 I CA -0.075 61.259 61.300 0.056 0.000 1.170 98 I CB 0.222 38.260 38.000 0.062 0.000 1.206 98 I HN -0.211 nan 8.210 nan 0.000 0.432 99 N N 3.146 121.845 118.700 -0.002 0.000 2.841 99 N HA 0.294 5.113 4.740 0.131 0.000 0.257 99 N C -0.984 174.509 175.510 -0.029 0.000 1.396 99 N CA -0.253 52.794 53.050 -0.005 0.000 0.823 99 N CB 1.337 39.824 38.487 0.000 0.000 1.162 99 N HN 0.291 nan 8.380 nan 0.000 0.503 100 R N 1.835 122.309 120.500 -0.045 0.000 2.248 100 R HA 0.335 4.753 4.340 0.131 0.000 0.328 100 R C -2.206 174.108 176.300 0.022 0.000 1.067 100 R CA -0.851 55.193 56.100 -0.092 0.000 0.924 100 R CB 0.422 30.553 30.300 -0.282 0.000 1.013 100 R HN 0.142 nan 8.270 nan 0.000 0.454 101 P HA 0.189 nan 4.420 nan 0.000 0.279 101 P C -1.293 176.101 177.300 0.157 0.000 1.252 101 P CA -0.613 62.520 63.100 0.054 0.000 0.811 101 P CB 1.479 33.154 31.700 -0.041 0.000 1.035 102 A N 2.439 125.329 122.820 0.115 0.000 2.990 102 A HA 0.145 4.543 4.320 0.131 0.000 0.282 102 A C 1.442 178.992 177.584 -0.056 0.000 1.688 102 A CA -0.305 51.767 52.037 0.060 0.000 1.391 102 A CB -1.503 17.521 19.000 0.041 0.000 1.112 102 A HN 0.626 nan 8.150 nan 0.000 0.588 103 L N 1.440 122.591 121.223 -0.120 0.000 2.151 103 L HA -0.271 4.147 4.340 0.131 0.000 0.215 103 L C 2.668 179.360 176.870 -0.298 0.000 1.084 103 L CA 1.564 56.223 54.840 -0.302 0.000 0.764 103 L CB -0.286 41.562 42.059 -0.352 0.000 0.891 103 L HN 0.710 nan 8.230 nan 0.000 0.435 104 G N 0.219 108.859 108.800 -0.267 0.000 2.448 104 G HA2 -0.187 3.851 3.960 0.131 0.000 0.219 104 G HA3 -0.187 3.851 3.960 0.131 0.000 0.219 104 G C 1.431 176.369 174.900 0.064 0.000 1.127 104 G CA 1.114 46.108 45.100 -0.178 0.000 0.766 104 G HN 0.646 nan 8.290 nan 0.000 0.552 105 I N -4.357 116.249 120.570 0.060 0.000 4.607 105 I HA 0.449 4.697 4.170 0.131 0.000 0.324 105 I C 0.510 176.639 176.117 0.020 0.000 1.279 105 I CA 0.075 61.429 61.300 0.090 0.000 1.286 105 I CB 0.559 38.667 38.000 0.179 0.000 1.265 105 I HN -0.126 nan 8.210 nan 0.000 0.446 106 L N 4.304 125.512 121.223 -0.026 0.000 2.783 106 L HA 0.518 4.937 4.340 0.131 0.000 0.265 106 L C -2.494 174.316 176.870 -0.100 0.000 1.398 106 L CA -1.500 53.318 54.840 -0.037 0.000 0.802 106 L CB 0.576 42.633 42.059 -0.004 0.000 1.126 106 L HN -0.023 nan 8.230 nan 0.000 0.529 107 P HA 0.145 nan 4.420 nan 0.000 0.268 107 P C -2.381 174.842 177.300 -0.129 0.000 1.208 107 P CA -0.713 62.207 63.100 -0.300 0.000 0.777 107 P CB -0.259 31.221 31.700 -0.368 0.000 0.875 108 P HA 0.113 nan 4.420 nan 0.000 0.274 108 P C 0.840 178.178 177.300 0.064 0.000 1.237 108 P CA -0.223 62.880 63.100 0.004 0.000 0.793 108 P CB 1.104 32.819 31.700 0.024 0.000 0.977 109 E N 1.945 122.172 120.200 0.045 0.000 2.130 109 E HA -0.250 4.178 4.350 0.131 0.000 0.196 109 E C 1.372 178.012 176.600 0.067 0.000 0.998 109 E CA 1.835 58.265 56.400 0.049 0.000 0.806 109 E CB -0.342 29.375 29.700 0.028 0.000 0.738 109 E HN 0.638 nan 8.360 nan 0.000 0.459 110 N N -0.902 117.838 118.700 0.066 0.000 2.449 110 N HA -0.092 4.726 4.740 0.131 0.000 0.191 110 N C 1.498 177.050 175.510 0.070 0.000 1.161 110 N CA -0.120 52.958 53.050 0.047 0.000 0.863 110 N CB -0.157 38.339 38.487 0.015 0.000 0.980 110 N HN 0.086 nan 8.380 nan 0.000 0.458 111 F N 1.428 121.356 119.950 -0.036 0.000 2.134 111 F HA -0.109 4.496 4.527 0.130 0.000 0.299 111 F C 1.793 177.569 175.800 -0.041 0.000 1.097 111 F CA 1.110 59.086 58.000 -0.041 0.000 1.264 111 F CB -0.099 38.879 39.000 -0.037 0.000 1.001 111 F HN -0.067 nan 8.300 nan 0.000 0.479 112 V N -0.047 119.819 119.914 -0.079 0.000 2.446 112 V HA -0.105 4.093 4.120 0.131 0.000 0.244 112 V C 2.659 178.660 176.094 -0.155 0.000 1.039 112 V CA 1.822 64.020 62.300 -0.170 0.000 1.045 112 V CB -1.650 30.147 31.823 -0.044 0.000 0.681 112 V HN 0.408 nan 8.190 nan 0.000 0.459 113 E N 1.160 121.306 120.200 -0.090 0.000 2.058 113 E HA -0.355 4.073 4.350 0.131 0.000 0.194 113 E C 2.111 178.645 176.600 -0.109 0.000 0.997 113 E CA 2.070 58.423 56.400 -0.079 0.000 0.801 113 E CB -0.600 29.072 29.700 -0.046 0.000 0.746 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 K N 0.004 120.327 120.400 -0.128 0.000 2.148 114 K HA 0.096 4.494 4.320 0.131 0.000 0.204 114 K C 2.093 178.583 176.600 -0.184 0.000 1.050 114 K CA 0.983 57.188 56.287 -0.136 0.000 0.942 114 K CB -0.439 31.990 32.500 -0.118 0.000 0.724 114 K HN 0.430 nan 8.250 nan 0.000 0.446 115 L N 0.022 121.077 121.223 -0.280 0.000 2.046 115 L HA -0.155 4.263 4.340 0.131 0.000 0.208 115 L C 2.423 179.188 176.870 -0.175 0.000 1.077 115 L CA 1.352 56.020 54.840 -0.286 0.000 0.747 115 L CB -0.298 41.506 42.059 -0.424 0.000 0.896 115 L HN 0.203 nan 8.230 nan 0.000 0.432 116 R N -0.004 120.407 120.500 -0.148 0.000 2.096 116 R HA -0.163 4.255 4.340 0.131 0.000 0.235 116 R C 2.029 178.272 176.300 -0.095 0.000 1.127 116 R CA 1.264 57.303 56.100 -0.102 0.000 0.968 116 R CB -0.180 30.070 30.300 -0.084 0.000 0.861 116 R HN 0.483 nan 8.270 nan 0.000 0.440 117 E N 0.074 120.215 120.200 -0.099 0.000 2.274 117 E HA -0.098 4.330 4.350 0.131 0.000 0.194 117 E C 1.420 177.960 176.600 -0.100 0.000 0.996 117 E CA 1.228 57.574 56.400 -0.090 0.000 0.840 117 E CB 0.234 29.886 29.700 -0.081 0.000 0.772 117 E HN 0.327 nan 8.360 nan 0.000 0.491 118 S N 0.008 115.642 115.700 -0.110 0.000 3.769 118 S HA 0.117 4.665 4.470 0.131 0.000 0.183 118 S C 1.682 176.219 174.600 -0.106 0.000 0.903 118 S CA -0.541 57.593 58.200 -0.110 0.000 1.413 118 S CB -0.542 62.598 63.200 -0.100 0.000 0.753 118 S HN 0.043 nan 8.310 nan 0.000 0.773 119 L N 1.257 122.431 121.223 -0.081 0.000 2.064 119 L HA -0.162 4.256 4.340 0.131 0.000 0.216 119 L C 2.661 179.623 176.870 0.153 0.000 1.077 119 L CA 1.537 56.389 54.840 0.019 0.000 0.766 119 L CB -0.945 41.068 42.059 -0.077 0.000 0.890 119 L HN 0.446 nan 8.230 nan 0.000 0.435 120 L N -0.489 120.765 121.223 0.051 0.000 2.191 120 L HA -0.161 4.257 4.340 0.131 0.000 0.212 120 L C 2.722 179.589 176.870 -0.006 0.000 1.103 120 L CA 1.291 56.177 54.840 0.077 0.000 0.769 120 L CB -0.548 41.507 42.059 -0.007 0.000 0.908 120 L HN 0.411 nan 8.230 nan 0.000 0.438 121 S N -0.429 115.228 115.700 -0.072 0.000 2.515 121 S HA -0.047 4.502 4.470 0.131 0.000 0.231 121 S C 1.252 175.726 174.600 -0.210 0.000 0.987 121 S CA 0.648 58.769 58.200 -0.131 0.000 0.936 121 S CB -0.182 62.929 63.200 -0.148 0.000 0.766 121 S HN 0.309 nan 8.310 nan 0.000 0.528 122 V N -1.868 117.904 119.914 -0.238 0.000 2.988 122 V HA 0.756 4.954 4.120 0.131 0.000 0.356 122 V C 0.518 176.514 176.094 -0.164 0.000 1.380 122 V CA -0.760 61.322 62.300 -0.363 0.000 1.184 122 V CB -0.860 30.379 31.823 -0.974 0.000 1.204 122 V HN 0.507 nan 8.190 nan 0.000 0.530 123 A N 1.966 124.643 122.820 -0.239 0.000 2.540 123 A HA 0.571 4.969 4.320 0.131 0.000 0.239 123 A C -1.854 175.460 177.584 -0.449 0.000 1.061 123 A CA -0.465 51.215 52.037 -0.596 0.000 0.758 123 A CB -0.446 18.410 19.000 -0.241 0.000 0.991 123 A HN 0.515 nan 8.150 nan 0.000 0.502 124 P HA 0.139 nan 4.420 nan 0.000 0.272 124 P C -0.464 176.735 177.300 -0.168 0.000 1.240 124 P CA -0.256 62.663 63.100 -0.302 0.000 0.791 124 P CB 0.417 31.853 31.700 -0.441 0.000 0.978 125 K N 1.106 121.480 120.400 -0.043 0.000 2.412 125 K HA 0.291 4.689 4.320 0.131 0.000 0.281 125 K C 1.201 177.779 176.600 -0.037 0.000 1.027 125 K CA 0.881 57.153 56.287 -0.026 0.000 0.989 125 K CB -0.328 32.184 32.500 0.020 0.000 0.935 125 K HN 0.836 nan 8.250 nan 0.000 0.475 126 G N 2.696 111.480 108.800 -0.026 0.000 2.195 126 G HA2 -0.267 3.771 3.960 0.131 0.000 0.246 126 G HA3 -0.267 3.771 3.960 0.131 0.000 0.246 126 G C 0.104 174.999 174.900 -0.009 0.000 0.984 126 G CA -0.163 44.932 45.100 -0.007 0.000 0.633 126 G HN 0.547 nan 8.290 nan 0.000 0.525 127 M N 2.339 121.917 119.600 -0.036 0.000 2.103 127 M HA 0.408 4.966 4.480 0.131 0.000 0.350 127 M C 1.512 177.820 176.300 0.013 0.000 1.100 127 M CA 0.281 55.575 55.300 -0.009 0.000 1.042 127 M CB 1.368 33.966 32.600 -0.004 0.000 1.368 127 M HN 0.335 nan 8.290 nan 0.000 0.404 128 S N 1.097 116.793 115.700 -0.007 0.000 2.461 128 S HA 0.036 4.585 4.470 0.131 0.000 0.228 128 S C 0.723 175.292 174.600 -0.052 0.000 1.005 128 S CA 0.326 58.518 58.200 -0.012 0.000 0.942 128 S CB 0.186 63.379 63.200 -0.013 0.000 0.776 128 S HN 0.657 nan 8.310 nan 0.000 0.514 129 Q N 0.922 120.621 119.800 -0.168 0.000 2.230 129 Q HA 0.679 5.098 4.340 0.131 0.000 0.248 129 Q C -1.073 174.681 176.000 -0.409 0.000 0.915 129 Q CA -0.517 55.048 55.803 -0.397 0.000 0.900 129 Q CB 1.730 29.944 28.738 -0.874 0.000 1.229 129 Q HN 0.435 nan 8.270 nan 0.000 0.439 130 L N 2.471 123.477 121.223 -0.361 0.000 2.505 130 L HA 0.560 4.979 4.340 0.131 0.000 0.266 130 L C -1.748 174.924 176.870 -0.330 0.000 0.954 130 L CA -0.142 54.459 54.840 -0.397 0.000 0.852 130 L CB 1.672 43.493 42.059 -0.397 0.000 1.282 130 L HN 0.622 nan 8.230 nan 0.000 0.403 131 I N 3.086 123.370 120.570 -0.476 0.000 2.608 131 I HA 0.585 4.834 4.170 0.131 0.000 0.295 131 I C -0.168 175.699 176.117 -0.415 0.000 1.049 131 I CA -0.542 60.501 61.300 -0.428 0.000 1.063 131 I CB 2.607 40.260 38.000 -0.579 0.000 1.248 131 I HN 0.735 nan 8.210 nan 0.000 0.424 132 T N 3.588 118.026 114.554 -0.194 0.000 2.929 132 T HA 0.754 5.182 4.350 0.131 0.000 0.284 132 T C -0.377 174.264 174.700 -0.098 0.000 1.014 132 T CA -0.801 61.232 62.100 -0.111 0.000 1.051 132 T CB 1.799 70.686 68.868 0.030 0.000 1.028 132 T HN 0.316 nan 8.240 nan 0.000 0.485 133 M N 0.672 120.223 119.600 -0.081 0.000 2.618 133 M HA 0.571 5.130 4.480 0.131 0.000 0.281 133 M C 0.985 177.281 176.300 -0.006 0.000 1.267 133 M CA -1.041 54.233 55.300 -0.043 0.000 0.845 133 M CB 1.602 34.169 32.600 -0.055 0.000 1.732 133 M HN 0.833 nan 8.290 nan 0.000 0.461 134 A N 0.530 123.363 122.820 0.022 0.000 1.975 134 A HA 0.179 4.577 4.320 0.131 0.000 0.215 134 A C 0.840 178.439 177.584 0.025 0.000 1.170 134 A CA 1.262 53.324 52.037 0.042 0.000 0.656 134 A CB -0.134 18.918 19.000 0.087 0.000 0.821 134 A HN 0.946 nan 8.150 nan 0.000 0.449 135 C N -5.276 114.029 119.300 0.009 0.000 3.323 135 C HA 0.770 5.308 4.460 0.131 0.000 0.324 135 C C 1.702 176.678 174.990 -0.024 0.000 1.428 135 C CA -0.063 58.956 59.018 0.003 0.000 1.368 135 C CB 1.001 28.747 27.740 0.010 0.000 1.731 135 C HN 0.479 nan 8.230 nan 0.000 0.455 136 G N 0.984 109.778 108.800 -0.009 0.000 2.408 136 G HA2 -0.021 4.017 3.960 0.131 0.000 0.217 136 G HA3 -0.021 4.017 3.960 0.131 0.000 0.217 136 G C 1.477 176.348 174.900 -0.048 0.000 1.150 136 G CA 1.365 46.452 45.100 -0.022 0.000 0.776 136 G HN 0.856 nan 8.290 nan 0.000 0.542 137 S N 0.079 115.762 115.700 -0.029 0.000 2.356 137 S HA -0.208 4.341 4.470 0.131 0.000 0.223 137 S C 2.618 177.161 174.600 -0.096 0.000 1.032 137 S CA 1.630 59.797 58.200 -0.054 0.000 1.005 137 S CB -0.574 62.613 63.200 -0.022 0.000 0.867 137 S HN 0.777 nan 8.310 nan 0.000 0.449 138 C N 1.479 120.741 119.300 -0.064 0.000 2.446 138 C HA 0.082 4.620 4.460 0.131 0.000 0.279 138 C C 2.692 177.624 174.990 -0.098 0.000 1.366 138 C CA 0.188 59.168 59.018 -0.063 0.000 1.763 138 C CB -1.631 26.101 27.740 -0.014 0.000 1.929 138 C HN 0.447 nan 8.230 nan 0.000 0.509 139 S N 2.692 118.323 115.700 -0.114 0.000 2.348 139 S HA -0.181 4.367 4.470 0.131 0.000 0.221 139 S C 1.708 176.117 174.600 -0.318 0.000 1.033 139 S CA 1.826 59.957 58.200 -0.115 0.000 1.010 139 S CB -0.536 62.556 63.200 -0.180 0.000 0.891 139 S HN 0.664 nan 8.310 nan 0.000 0.442 140 N N 1.231 119.691 118.700 -0.401 0.000 2.120 140 N HA -0.063 4.755 4.740 0.131 0.000 0.188 140 N C 1.715 176.582 175.510 -1.072 0.000 1.024 140 N CA 0.920 53.537 53.050 -0.722 0.000 0.852 140 N CB -0.399 37.708 38.487 -0.634 0.000 1.003 140 N HN 0.426 nan 8.380 nan 0.000 0.424 141 E N 1.021 120.828 120.200 -0.654 0.000 2.038 141 E HA -0.106 4.323 4.350 0.131 0.000 0.195 141 E C 1.412 177.857 176.600 -0.258 0.000 1.000 141 E CA 0.783 56.942 56.400 -0.402 0.000 0.803 141 E CB -0.352 29.278 29.700 -0.117 0.000 0.750 141 E HN 0.435 nan 8.360 nan 0.000 0.448 142 N N 0.398 118.959 118.700 -0.231 0.000 2.331 142 N HA -0.057 4.761 4.740 0.131 0.000 0.180 142 N C 1.717 176.969 175.510 -0.429 0.000 1.019 142 N CA 0.840 53.814 53.050 -0.125 0.000 0.881 142 N CB 0.077 38.634 38.487 0.116 0.000 0.972 142 N HN 0.083 nan 8.380 nan 0.000 0.435 143 A N 0.888 123.181 122.820 -0.878 0.000 1.897 143 A HA -0.011 4.387 4.320 0.131 0.000 0.215 143 A C 1.980 179.280 177.584 -0.472 0.000 1.181 143 A CA 0.679 52.049 52.037 -1.111 0.000 0.620 143 A CB -0.857 17.474 19.000 -1.115 0.000 0.821 143 A HN 0.221 nan 8.150 nan 0.000 0.443 144 F N 0.287 119.966 119.950 -0.452 0.000 2.095 144 F HA -0.238 4.366 4.527 0.129 0.000 0.298 144 F C 2.562 178.115 175.800 -0.411 0.000 1.104 144 F CA 1.343 59.057 58.000 -0.477 0.000 1.232 144 F CB -0.144 38.720 39.000 -0.226 0.000 0.987 144 F HN 0.181 nan 8.300 nan 0.000 0.475 145 K N 0.012 120.475 120.400 0.105 0.000 2.026 145 K HA -0.129 4.270 4.320 0.131 0.000 0.208 145 K C 1.918 178.621 176.600 0.172 0.000 1.048 145 K CA 1.884 58.314 56.287 0.238 0.000 0.929 145 K CB -0.636 31.987 32.500 0.205 0.000 0.713 145 K HN 0.174 nan 8.250 nan 0.000 0.439 146 T N 2.076 116.660 114.554 0.050 0.000 2.699 146 T HA -0.162 4.266 4.350 0.131 0.000 0.268 146 T C 1.975 176.807 174.700 0.220 0.000 1.036 146 T CA 1.351 63.513 62.100 0.102 0.000 1.147 146 T CB -0.237 68.596 68.868 -0.058 0.000 0.862 146 T HN 0.141 nan 8.240 nan 0.000 0.446 147 I N -0.008 120.596 120.570 0.057 0.000 2.142 147 I HA -0.132 4.117 4.170 0.131 0.000 0.240 147 I C 2.057 178.374 176.117 0.334 0.000 1.078 147 I CA 1.531 62.935 61.300 0.173 0.000 1.343 147 I CB -0.441 37.445 38.000 -0.190 0.000 1.046 147 I HN 0.213 nan 8.210 nan 0.000 0.405 148 F N 0.328 120.441 119.950 0.273 0.000 2.120 148 F HA -0.315 4.290 4.527 0.130 0.000 0.300 148 F C 2.622 178.624 175.800 0.337 0.000 1.095 148 F CA 1.279 59.449 58.000 0.283 0.000 1.249 148 F CB -0.492 38.605 39.000 0.162 0.000 0.995 148 F HN 0.010 nan 8.300 nan 0.000 0.480 149 M N -1.281 118.601 119.600 0.470 0.000 2.117 149 M HA -0.240 4.318 4.480 0.131 0.000 0.262 149 M C 2.108 178.615 176.300 0.345 0.000 1.065 149 M CA 1.980 57.501 55.300 0.368 0.000 1.114 149 M CB -0.739 32.048 32.600 0.312 0.000 1.361 149 M HN 0.439 nan 8.290 nan 0.000 0.408 150 W N 0.168 121.564 121.300 0.159 0.000 2.381 150 W HA -0.249 4.489 4.660 0.131 0.000 0.301 150 W C 2.152 178.683 176.519 0.021 0.000 1.205 150 W CA 1.376 58.715 57.345 -0.011 0.000 1.285 150 W CB -0.668 28.648 29.460 -0.238 0.000 1.133 150 W HN 0.175 nan 8.180 nan 0.000 0.521 151 Y N 1.466 121.765 120.300 -0.001 0.000 2.224 151 Y HA -0.231 4.398 4.550 0.131 0.000 0.289 151 Y C 2.514 178.326 175.900 -0.148 0.000 1.146 151 Y CA 2.169 60.081 58.100 -0.312 0.000 1.182 151 Y CB -0.395 38.072 38.460 0.012 0.000 0.983 151 Y HN -0.239 nan 8.280 nan 0.000 0.524 152 R N -0.472 120.188 120.500 0.266 0.000 2.081 152 R HA -0.145 4.274 4.340 0.131 0.000 0.235 152 R C 2.621 178.919 176.300 -0.002 0.000 1.131 152 R CA 1.281 57.511 56.100 0.218 0.000 0.960 152 R CB -1.311 29.136 30.300 0.246 0.000 0.856 152 R HN 0.232 nan 8.270 nan 0.000 0.436 153 S N 0.557 116.202 115.700 -0.091 0.000 2.383 153 S HA -0.083 4.466 4.470 0.131 0.000 0.227 153 S C 1.626 176.060 174.600 -0.276 0.000 1.026 153 S CA 1.207 59.310 58.200 -0.162 0.000 0.981 153 S CB 0.081 63.194 63.200 -0.144 0.000 0.818 153 S HN 0.281 nan 8.310 nan 0.000 0.472 154 K N 0.814 120.923 120.400 -0.486 0.000 2.063 154 K HA -0.136 4.263 4.320 0.131 0.000 0.208 154 K C 2.120 178.505 176.600 -0.357 0.000 1.048 154 K CA 1.718 57.685 56.287 -0.535 0.000 0.928 154 K CB -0.138 31.839 32.500 -0.871 0.000 0.713 154 K HN 0.464 nan 8.250 nan 0.000 0.442 155 E N 0.232 120.247 120.200 -0.309 0.000 2.112 155 E HA -0.155 4.273 4.350 0.131 0.000 0.190 155 E C 1.830 178.370 176.600 -0.100 0.000 0.979 155 E CA 0.869 57.167 56.400 -0.170 0.000 0.814 155 E CB 0.045 29.704 29.700 -0.068 0.000 0.762 155 E HN 0.301 nan 8.360 nan 0.000 0.460 156 R N 0.887 121.334 120.500 -0.087 0.000 2.320 156 R HA 0.141 4.559 4.340 0.131 0.000 0.211 156 R C 1.209 177.455 176.300 -0.090 0.000 0.931 156 R CA 0.584 56.646 56.100 -0.064 0.000 1.071 156 R CB -0.148 30.132 30.300 -0.034 0.000 1.025 156 R HN 0.105 nan 8.270 nan 0.000 0.495 157 G N 0.580 109.310 108.800 -0.117 0.000 2.698 157 G HA2 -0.548 3.491 3.960 0.131 0.000 0.346 157 G HA3 -0.548 3.491 3.960 0.131 0.000 0.346 157 G C 0.914 175.751 174.900 -0.105 0.000 1.287 157 G CA 1.560 46.592 45.100 -0.113 0.000 0.990 157 G HN 0.614 nan 8.290 nan 0.000 0.545 158 Q N -0.559 119.189 119.800 -0.086 0.000 2.360 158 Q HA 0.608 5.027 4.340 0.131 0.000 0.202 158 Q C 1.702 177.650 176.000 -0.087 0.000 0.915 158 Q CA 1.427 57.180 55.803 -0.084 0.000 0.943 158 Q CB -0.200 28.499 28.738 -0.064 0.000 1.064 158 Q HN 1.232 nan 8.270 nan 0.000 0.511 159 S N 1.136 116.788 115.700 -0.080 0.000 2.558 159 S HA 0.492 5.041 4.470 0.131 0.000 0.291 159 S C 0.657 175.188 174.600 -0.115 0.000 1.306 159 S CA 0.064 58.221 58.200 -0.073 0.000 1.056 159 S CB 0.903 64.073 63.200 -0.050 0.000 0.836 159 S HN 0.864 nan 8.310 nan 0.000 0.504 160 A N 2.492 125.249 122.820 -0.106 0.000 2.257 160 A HA 0.671 5.070 4.320 0.131 0.000 0.290 160 A C -0.106 177.410 177.584 -0.113 0.000 1.201 160 A CA -0.701 51.232 52.037 -0.174 0.000 0.863 160 A CB -0.004 18.937 19.000 -0.097 0.000 1.256 160 A HN 0.701 nan 8.150 nan 0.000 0.506 161 F N 0.949 120.901 119.950 0.003 0.000 2.572 161 F HA 0.235 4.840 4.527 0.130 0.000 0.370 161 F C 1.523 177.322 175.800 -0.001 0.000 1.103 161 F CA 0.612 58.614 58.000 0.003 0.000 1.286 161 F CB 0.698 39.702 39.000 0.006 0.000 1.105 161 F HN 0.584 nan 8.300 nan 0.000 0.583 162 S N 2.208 118.034 115.700 0.210 0.000 2.646 162 S HA 0.476 5.025 4.470 0.131 0.000 0.276 162 S C 0.830 175.476 174.600 0.077 0.000 1.222 162 S CA -0.424 57.839 58.200 0.105 0.000 1.014 162 S CB 1.805 65.046 63.200 0.069 0.000 0.991 162 S HN 0.748 nan 8.310 nan 0.000 0.533 163 K N 1.164 121.591 120.400 0.047 0.000 2.097 163 K HA -0.064 4.334 4.320 0.131 0.000 0.206 163 K C 1.933 178.538 176.600 0.008 0.000 1.049 163 K CA 1.878 58.179 56.287 0.024 0.000 0.933 163 K CB -1.451 31.058 32.500 0.016 0.000 0.717 163 K HN 0.881 nan 8.250 nan 0.000 0.442 164 E N 0.141 120.347 120.200 0.011 0.000 2.031 164 E HA -0.221 4.207 4.350 0.131 0.000 0.193 164 E C 2.142 178.736 176.600 -0.009 0.000 0.994 164 E CA 1.449 57.849 56.400 0.000 0.000 0.800 164 E CB -0.031 29.671 29.700 0.003 0.000 0.752 164 E HN 0.741 nan 8.360 nan 0.000 0.447 165 E N 0.380 120.580 120.200 -0.000 0.000 2.058 165 E HA -0.204 4.224 4.350 0.131 0.000 0.194 165 E C 2.275 178.840 176.600 -0.059 0.000 0.997 165 E CA 1.143 57.532 56.400 -0.018 0.000 0.801 165 E CB -0.103 29.611 29.700 0.024 0.000 0.746 165 E HN 0.302 nan 8.360 nan 0.000 0.450 166 L N 0.560 121.750 121.223 -0.056 0.000 2.127 166 L HA -0.223 4.196 4.340 0.131 0.000 0.211 166 L C 2.201 179.027 176.870 -0.074 0.000 1.089 166 L CA 1.181 55.965 54.840 -0.095 0.000 0.757 166 L CB -0.191 41.832 42.059 -0.060 0.000 0.899 166 L HN 0.163 nan 8.230 nan 0.000 0.434 167 E N -0.811 119.361 120.200 -0.047 0.000 2.075 167 E HA -0.130 4.298 4.350 0.131 0.000 0.190 167 E C 2.156 178.731 176.600 -0.041 0.000 0.969 167 E CA 1.466 57.842 56.400 -0.039 0.000 0.815 167 E CB 0.059 29.744 29.700 -0.026 0.000 0.776 167 E HN 0.492 nan 8.360 nan 0.000 0.457 168 T N -0.235 114.295 114.554 -0.039 0.000 2.788 168 T HA -0.217 4.212 4.350 0.131 0.000 0.268 168 T C 2.418 177.090 174.700 -0.047 0.000 1.044 168 T CA 1.216 63.293 62.100 -0.038 0.000 1.139 168 T CB -1.156 67.690 68.868 -0.036 0.000 0.867 168 T HN 0.448 nan 8.240 nan 0.000 0.454 169 C N 1.664 120.927 119.300 -0.062 0.000 2.413 169 C HA 0.094 4.632 4.460 0.131 0.000 0.277 169 C C 2.642 177.599 174.990 -0.056 0.000 1.265 169 C CA 0.236 59.213 59.018 -0.070 0.000 1.752 169 C CB -1.556 26.122 27.740 -0.103 0.000 1.998 169 C HN 0.361 nan 8.230 nan 0.000 0.489 170 M N 1.893 121.460 119.600 -0.055 0.000 2.374 170 M HA 0.145 4.704 4.480 0.131 0.000 0.264 170 M C 1.570 177.851 176.300 -0.033 0.000 1.067 170 M CA 1.334 56.606 55.300 -0.045 0.000 1.103 170 M CB -0.779 31.794 32.600 -0.046 0.000 1.402 170 M HN 0.768 nan 8.290 nan 0.000 0.444 171 I N -2.700 117.852 120.570 -0.031 0.000 3.399 171 I HA 0.318 4.566 4.170 0.131 0.000 0.345 171 I C -0.677 175.427 176.117 -0.021 0.000 1.512 171 I CA -0.481 60.804 61.300 -0.024 0.000 1.047 171 I CB -0.330 37.656 38.000 -0.022 0.000 1.552 171 I HN 0.023 nan 8.210 nan 0.000 0.494 172 N N 1.756 120.444 118.700 -0.020 0.000 2.727 172 N HA -0.224 4.595 4.740 0.131 0.000 0.249 172 N C -0.570 174.930 175.510 -0.017 0.000 1.048 172 N CA 1.060 54.102 53.050 -0.013 0.000 0.714 172 N CB -1.197 37.288 38.487 -0.004 0.000 0.959 172 N HN 0.773 nan 8.380 nan 0.000 0.544 173 Q N -1.032 118.751 119.800 -0.028 0.000 2.423 173 Q HA 0.774 5.193 4.340 0.131 0.000 0.278 173 Q C -0.458 175.515 176.000 -0.045 0.000 1.097 173 Q CA -0.799 54.986 55.803 -0.030 0.000 0.809 173 Q CB 2.028 30.751 28.738 -0.026 0.000 1.391 173 Q HN 0.314 nan 8.270 nan 0.000 0.428 174 A N 1.947 124.739 122.820 -0.046 0.000 2.386 174 A HA 0.311 4.709 4.320 0.131 0.000 0.248 174 A C -1.737 175.822 177.584 -0.041 0.000 1.082 174 A CA -0.883 51.119 52.037 -0.059 0.000 0.789 174 A CB -0.119 18.847 19.000 -0.057 0.000 1.025 174 A HN 0.565 nan 8.150 nan 0.000 0.490 175 P HA 0.027 nan 4.420 nan 0.000 0.240 175 P C 1.438 178.695 177.300 -0.071 0.000 1.190 175 P CA 1.081 64.148 63.100 -0.055 0.000 0.781 175 P CB 0.048 31.732 31.700 -0.026 0.000 0.931 176 G N 0.766 109.529 108.800 -0.062 0.000 2.491 176 G HA2 -0.231 3.807 3.960 0.131 0.000 0.218 176 G HA3 -0.231 3.807 3.960 0.131 0.000 0.218 176 G C 0.397 175.239 174.900 -0.097 0.000 1.180 176 G CA 0.636 45.692 45.100 -0.073 0.000 0.774 176 G HN 0.343 nan 8.290 nan 0.000 0.562 177 C N 3.117 122.356 119.300 -0.102 0.000 2.203 177 C HA 0.465 5.003 4.460 0.131 0.000 0.325 177 C C -1.896 172.980 174.990 -0.190 0.000 1.156 177 C CA -1.821 57.120 59.018 -0.128 0.000 1.597 177 C CB 0.644 28.337 27.740 -0.078 0.000 2.148 177 C HN 0.317 nan 8.230 nan 0.000 0.472 178 P HA 0.145 nan 4.420 nan 0.000 0.277 178 P C -0.237 176.803 177.300 -0.433 0.000 1.240 178 P CA 0.138 62.935 63.100 -0.506 0.000 0.798 178 P CB 0.967 32.055 31.700 -1.020 0.000 0.979 179 D N 0.848 121.073 120.400 -0.292 0.000 2.676 179 D HA 0.080 4.799 4.640 0.131 0.000 0.239 179 D C 0.062 176.395 176.300 0.054 0.000 1.213 179 D CA -0.293 53.667 54.000 -0.065 0.000 0.835 179 D CB -1.035 39.780 40.800 0.025 0.000 1.009 179 D HN 0.301 nan 8.370 nan 0.000 0.479 180 Y N -0.014 120.165 120.300 -0.202 0.000 2.330 180 Y HA 0.165 4.793 4.550 0.130 0.000 0.341 180 Y C 1.457 177.154 175.900 -0.338 0.000 1.278 180 Y CA -0.742 57.211 58.100 -0.245 0.000 1.453 180 Y CB 0.811 39.133 38.460 -0.229 0.000 1.342 180 Y HN -0.015 nan 8.280 nan 0.000 0.590 181 S N 1.306 116.876 115.700 -0.217 0.000 2.632 181 S HA 0.663 5.211 4.470 0.131 0.000 0.289 181 S C -1.398 172.647 174.600 -0.925 0.000 1.115 181 S CA -0.948 56.689 58.200 -0.937 0.000 0.889 181 S CB 2.004 64.860 63.200 -0.573 0.000 1.116 181 S HN 0.415 nan 8.310 nan 0.000 0.486 182 I N 2.066 121.708 120.570 -1.546 0.000 2.433 182 I HA 0.410 4.658 4.170 0.131 0.000 0.292 182 I C -0.544 175.224 176.117 -0.582 0.000 1.001 182 I CA -0.702 59.990 61.300 -1.014 0.000 1.119 182 I CB 1.609 38.800 38.000 -1.349 0.000 1.289 182 I HN 0.808 nan 8.210 nan 0.000 0.438 183 L N 7.129 128.120 121.223 -0.385 0.000 2.292 183 L HA 0.485 4.904 4.340 0.131 0.000 0.284 183 L C 0.251 177.026 176.870 -0.159 0.000 1.065 183 L CA 0.206 54.883 54.840 -0.272 0.000 0.806 183 L CB 1.038 42.920 42.059 -0.293 0.000 1.175 183 L HN 0.829 nan 8.230 nan 0.000 0.431 184 S N 2.992 118.633 115.700 -0.098 0.000 2.667 184 S HA 0.677 5.226 4.470 0.131 0.000 0.292 184 S C -0.850 173.700 174.600 -0.084 0.000 1.126 184 S CA -0.777 57.482 58.200 0.098 0.000 0.881 184 S CB 1.456 64.880 63.200 0.373 0.000 1.132 184 S HN 0.422 nan 8.310 nan 0.000 0.492 185 F N 0.754 120.856 119.950 0.253 0.000 2.492 185 F HA 0.603 5.208 4.527 0.130 0.000 0.327 185 F C 0.434 176.319 175.800 0.141 0.000 1.079 185 F CA -1.095 57.029 58.000 0.207 0.000 0.967 185 F CB 1.738 40.955 39.000 0.361 0.000 1.169 185 F HN 0.606 nan 8.300 nan 0.000 0.472 186 M N 2.030 121.778 119.600 0.245 0.000 2.252 186 M HA 0.346 4.904 4.480 0.131 0.000 0.329 186 M C 1.060 177.505 176.300 0.241 0.000 1.101 186 M CA 0.999 56.407 55.300 0.180 0.000 1.117 186 M CB -0.205 32.478 32.600 0.138 0.000 1.563 186 M HN 0.852 nan 8.290 nan 0.000 0.445 187 G N 2.413 111.339 108.800 0.209 0.000 2.184 187 G HA2 -0.141 3.898 3.960 0.131 0.000 0.264 187 G HA3 -0.141 3.898 3.960 0.131 0.000 0.264 187 G C 0.195 175.154 174.900 0.100 0.000 0.975 187 G CA 0.438 45.616 45.100 0.130 0.000 0.642 187 G HN 1.304 nan 8.290 nan 0.000 0.536 188 A N -0.678 122.248 122.820 0.178 0.000 2.287 188 A HA 0.835 5.233 4.320 0.131 0.000 0.273 188 A C -0.536 177.084 177.584 0.061 0.000 1.091 188 A CA 0.013 52.096 52.037 0.076 0.000 0.817 188 A CB 0.946 20.075 19.000 0.214 0.000 1.069 188 A HN 1.419 nan 8.150 nan 0.000 0.492 189 F N 0.553 120.292 119.950 -0.353 0.000 2.630 189 F HA 0.475 5.082 4.527 0.133 0.000 0.325 189 F C -0.148 175.384 175.800 -0.446 0.000 1.184 189 F CA -0.466 57.378 58.000 -0.261 0.000 1.011 189 F CB 1.529 40.480 39.000 -0.081 0.000 1.268 189 F HN 0.649 nan 8.300 nan 0.000 0.480 190 H N 3.790 122.696 119.070 -0.273 0.000 3.052 190 H HA 0.503 5.139 4.556 0.134 0.000 0.257 190 H C 0.669 175.869 175.328 -0.214 0.000 1.193 190 H CA 0.241 56.233 56.048 -0.093 0.000 1.072 190 H CB 0.881 30.651 29.762 0.014 0.000 1.685 190 H HN 0.862 nan 8.280 nan 0.000 0.630 191 G N 0.814 109.329 108.800 -0.475 0.000 2.408 191 G HA2 -0.113 3.926 3.960 0.131 0.000 0.682 191 G HA3 -0.113 3.926 3.960 0.131 0.000 0.682 191 G C -0.127 174.551 174.900 -0.369 0.000 1.303 191 G CA -0.800 44.143 45.100 -0.261 0.000 0.966 191 G HN 0.221 nan 8.290 nan 0.000 0.560 192 R N -0.601 119.806 120.500 -0.155 0.000 2.531 192 R HA 0.249 4.668 4.340 0.131 0.000 0.316 192 R C 1.284 177.553 176.300 -0.051 0.000 0.955 192 R CA 0.561 56.590 56.100 -0.117 0.000 1.120 192 R CB 0.720 30.982 30.300 -0.064 0.000 1.361 192 R HN 0.868 nan 8.270 nan 0.000 0.534 193 T N -0.975 113.563 114.554 -0.027 0.000 2.795 193 T HA 0.029 4.458 4.350 0.131 0.000 0.314 193 T C 1.442 176.158 174.700 0.027 0.000 1.069 193 T CA -0.148 61.955 62.100 0.004 0.000 1.071 193 T CB 0.844 69.722 68.868 0.016 0.000 0.988 193 T HN -0.043 nan 8.240 nan 0.000 0.543 194 M N 1.175 120.801 119.600 0.044 0.000 2.358 194 M HA -0.023 4.536 4.480 0.131 0.000 0.264 194 M C 2.459 178.848 176.300 0.148 0.000 1.064 194 M CA 1.694 57.019 55.300 0.042 0.000 1.093 194 M CB -0.829 31.775 32.600 0.007 0.000 1.401 194 M HN 0.983 nan 8.290 nan 0.000 0.440 195 G N -0.518 108.433 108.800 0.253 0.000 2.417 195 G HA2 -0.142 3.897 3.960 0.131 0.000 0.212 195 G HA3 -0.142 3.897 3.960 0.131 0.000 0.212 195 G C 1.495 176.681 174.900 0.478 0.000 1.187 195 G CA 0.511 45.873 45.100 0.436 0.000 0.804 195 G HN 0.442 nan 8.290 nan 0.000 0.534 196 C N 0.221 119.715 119.300 0.323 0.000 2.398 196 C HA -0.065 4.473 4.460 0.131 0.000 0.276 196 C C 2.733 177.815 174.990 0.153 0.000 1.222 196 C CA 0.784 59.952 59.018 0.250 0.000 1.746 196 C CB -1.057 26.683 27.740 -0.000 0.000 2.039 196 C HN 0.405 nan 8.230 nan 0.000 0.470 197 L N 1.659 122.903 121.223 0.034 0.000 2.127 197 L HA -0.116 4.302 4.340 0.131 0.000 0.211 197 L C 2.569 179.386 176.870 -0.087 0.000 1.089 197 L CA 2.148 56.943 54.840 -0.075 0.000 0.757 197 L CB -0.805 41.213 42.059 -0.069 0.000 0.899 197 L HN 0.313 nan 8.230 nan 0.000 0.434 198 A N -1.592 121.220 122.820 -0.013 0.000 1.972 198 A HA -0.201 4.198 4.320 0.131 0.000 0.219 198 A C 2.247 179.854 177.584 0.039 0.000 1.169 198 A CA 2.026 54.021 52.037 -0.069 0.000 0.635 198 A CB -1.072 17.768 19.000 -0.267 0.000 0.810 198 A HN 0.590 nan 8.150 nan 0.000 0.446 199 T N -4.031 110.637 114.554 0.190 0.000 3.081 199 T HA 0.139 4.567 4.350 0.131 0.000 0.250 199 T C 0.672 175.510 174.700 0.231 0.000 1.100 199 T CA 0.715 63.031 62.100 0.360 0.000 1.038 199 T CB -0.373 68.761 68.868 0.444 0.000 0.962 199 T HN 0.156 nan 8.240 nan 0.000 0.516 200 T N 2.745 117.198 114.554 -0.168 0.000 2.889 200 T HA 0.314 4.742 4.350 0.131 0.000 0.291 200 T C -0.381 173.924 174.700 -0.658 0.000 0.995 200 T CA -0.376 61.550 62.100 -0.291 0.000 1.092 200 T CB 0.355 68.981 68.868 -0.403 0.000 0.954 200 T HN 0.399 nan 8.240 nan 0.000 0.506 201 H N 1.582 120.718 119.070 0.111 0.000 3.083 201 H HA 0.192 4.825 4.556 0.129 0.000 0.217 201 H C 0.866 176.264 175.328 0.116 0.000 1.397 201 H CA -0.208 55.908 56.048 0.113 0.000 1.248 201 H CB 0.243 30.077 29.762 0.120 0.000 2.199 201 H HN 0.645 nan 8.280 nan 0.000 0.521 202 S N 0.016 115.834 115.700 0.196 0.000 2.370 202 S HA 0.143 4.692 4.470 0.131 0.000 0.214 202 S C 0.743 175.349 174.600 0.011 0.000 1.033 202 S CA 0.146 58.452 58.200 0.176 0.000 0.941 202 S CB 1.311 64.758 63.200 0.412 0.000 0.886 202 S HN 0.229 nan 8.310 nan 0.000 0.521 203 K N -0.429 119.899 120.400 -0.119 0.000 2.550 203 K HA 0.628 5.026 4.320 0.131 0.000 0.252 203 K C 0.349 176.840 176.600 -0.181 0.000 0.943 203 K CA -0.001 56.125 56.287 -0.269 0.000 0.806 203 K CB 1.727 33.846 32.500 -0.635 0.000 1.289 203 K HN 0.161 nan 8.250 nan 0.000 0.435 204 A N 3.627 126.400 122.820 -0.078 0.000 1.948 204 A HA -0.176 4.223 4.320 0.131 0.000 0.220 204 A C 1.667 179.253 177.584 0.003 0.000 1.177 204 A CA 1.600 53.628 52.037 -0.015 0.000 0.636 204 A CB -0.405 18.595 19.000 -0.001 0.000 0.815 204 A HN 0.734 nan 8.150 nan 0.000 0.449 205 I N -0.201 120.357 120.570 -0.020 0.000 2.454 205 I HA -0.236 4.013 4.170 0.131 0.000 0.254 205 I C 2.078 178.295 176.117 0.168 0.000 1.156 205 I CA 1.585 62.918 61.300 0.056 0.000 1.433 205 I CB -0.532 37.503 38.000 0.059 0.000 1.082 205 I HN 0.522 nan 8.210 nan 0.000 0.432 206 H N -0.435 118.668 119.070 0.055 0.000 2.462 206 H HA -0.010 4.625 4.556 0.132 0.000 0.292 206 H C 1.526 176.867 175.328 0.022 0.000 1.049 206 H CA 0.713 56.800 56.048 0.065 0.000 1.334 206 H CB 0.255 30.091 29.762 0.123 0.000 1.404 206 H HN 0.253 nan 8.280 nan 0.000 0.544 207 K N 0.476 120.960 120.400 0.141 0.000 2.365 207 K HA 0.132 4.530 4.320 0.131 0.000 0.195 207 K C 0.781 177.397 176.600 0.026 0.000 1.079 207 K CA -0.134 56.184 56.287 0.052 0.000 0.979 207 K CB 0.661 33.176 32.500 0.025 0.000 0.929 207 K HN 0.159 nan 8.250 nan 0.000 0.523 208 I N 2.959 123.550 120.570 0.035 0.000 2.710 208 I HA -0.165 4.083 4.170 0.131 0.000 0.286 208 I C -0.321 175.802 176.117 0.009 0.000 1.181 208 I CA 1.060 62.372 61.300 0.019 0.000 1.430 208 I CB 0.303 38.316 38.000 0.022 0.000 1.367 208 I HN 0.323 nan 8.210 nan 0.000 0.577 209 D N 4.247 124.645 120.400 -0.004 0.000 2.911 209 D HA -0.160 4.558 4.640 0.131 0.000 0.199 209 D C -0.481 175.803 176.300 -0.027 0.000 1.041 209 D CA 0.894 54.886 54.000 -0.013 0.000 1.013 209 D CB -0.803 39.994 40.800 -0.005 0.000 1.093 209 D HN 0.190 nan 8.370 nan 0.000 0.431 210 I N 1.648 122.198 120.570 -0.034 0.000 2.336 210 I HA 0.316 4.564 4.170 0.131 0.000 0.292 210 I C -1.616 174.447 176.117 -0.090 0.000 0.991 210 I CA -2.125 59.141 61.300 -0.056 0.000 1.227 210 I CB 0.265 38.235 38.000 -0.049 0.000 1.366 210 I HN -0.284 nan 8.210 nan 0.000 0.466 211 P HA 0.195 nan 4.420 nan 0.000 0.268 211 P C -0.102 177.047 177.300 -0.252 0.000 1.208 211 P CA 0.069 63.063 63.100 -0.176 0.000 0.777 211 P CB 0.896 32.479 31.700 -0.195 0.000 0.875 212 S N 0.322 115.830 115.700 -0.320 0.000 2.840 212 S HA 0.725 5.274 4.470 0.131 0.000 0.307 212 S C -1.673 172.563 174.600 -0.607 0.000 1.180 212 S CA -0.711 57.257 58.200 -0.386 0.000 0.846 212 S CB 0.356 63.436 63.200 -0.200 0.000 1.233 212 S HN 0.172 nan 8.310 nan 0.000 0.548 213 F N 1.537 121.200 119.950 -0.479 0.000 2.480 213 F HA 0.363 4.968 4.527 0.130 0.000 0.329 213 F C 0.013 175.530 175.800 -0.471 0.000 1.091 213 F CA -0.676 56.909 58.000 -0.691 0.000 0.972 213 F CB 1.476 39.448 39.000 -1.714 0.000 1.150 213 F HN 0.524 nan 8.300 nan 0.000 0.467 214 D N 3.503 123.917 120.400 0.023 0.000 2.508 214 D HA 0.062 4.780 4.640 0.131 0.000 0.224 214 D C -1.234 175.354 176.300 0.480 0.000 1.171 214 D CA 0.068 54.191 54.000 0.204 0.000 1.006 214 D CB -0.105 40.827 40.800 0.221 0.000 1.073 214 D HN 0.152 nan 8.370 nan 0.000 0.513 215 W N 3.391 124.785 121.300 0.157 0.000 2.706 215 W HA 0.408 5.145 4.660 0.129 0.000 0.346 215 W C -2.031 174.339 176.519 -0.248 0.000 1.071 215 W CA -3.048 54.269 57.345 -0.046 0.000 1.206 215 W CB 0.369 29.801 29.460 -0.047 0.000 1.413 215 W HN 0.181 nan 8.180 nan 0.000 0.542 216 P HA 0.245 nan 4.420 nan 0.000 0.271 216 P C -0.494 176.652 177.300 -0.256 0.000 1.216 216 P CA 0.385 63.150 63.100 -0.558 0.000 0.771 216 P CB 1.151 32.325 31.700 -0.877 0.000 0.864 217 I N 1.908 122.354 120.570 -0.207 0.000 2.436 217 I HA 0.562 4.810 4.170 0.131 0.000 0.289 217 I C 0.188 176.165 176.117 -0.233 0.000 1.010 217 I CA -0.849 60.294 61.300 -0.263 0.000 1.098 217 I CB 2.009 39.804 38.000 -0.342 0.000 1.266 217 I HN 0.315 nan 8.210 nan 0.000 0.434 218 A N 7.701 130.332 122.820 -0.314 0.000 2.356 218 A HA 0.930 5.328 4.320 0.131 0.000 0.323 218 A C -2.727 174.865 177.584 0.013 0.000 1.119 218 A CA -1.821 50.073 52.037 -0.239 0.000 0.790 218 A CB 1.076 19.777 19.000 -0.498 0.000 1.273 218 A HN 0.391 nan 8.150 nan 0.000 0.452 219 P HA 0.293 nan 4.420 nan 0.000 0.275 219 P C -1.015 176.574 177.300 0.480 0.000 1.227 219 P CA 0.109 63.356 63.100 0.245 0.000 0.781 219 P CB 0.366 32.143 31.700 0.127 0.000 0.906 220 F N 4.525 124.635 119.950 0.266 0.000 2.420 220 F HA 0.468 5.071 4.527 0.127 0.000 0.342 220 F C -2.139 173.599 175.800 -0.103 0.000 1.113 220 F CA -2.726 55.322 58.000 0.078 0.000 1.059 220 F CB 0.853 39.884 39.000 0.052 0.000 1.128 220 F HN 0.191 nan 8.300 nan 0.000 0.475 221 P HA 0.026 nan 4.420 nan 0.000 0.266 221 P C -1.435 175.694 177.300 -0.285 0.000 1.193 221 P CA 0.112 62.825 63.100 -0.646 0.000 0.770 221 P CB 0.413 31.462 31.700 -1.085 0.000 0.836 222 R N 3.084 123.497 120.500 -0.145 0.000 2.422 222 R HA 0.409 4.828 4.340 0.131 0.000 0.307 222 R C -0.797 175.450 176.300 -0.088 0.000 1.004 222 R CA -0.466 55.620 56.100 -0.023 0.000 0.882 222 R CB 0.143 30.455 30.300 0.019 0.000 1.164 222 R HN 0.357 nan 8.270 nan 0.000 0.489 223 L N 3.329 124.506 121.223 -0.076 0.000 2.421 223 L HA 0.465 4.884 4.340 0.131 0.000 0.263 223 L C 0.128 176.801 176.870 -0.328 0.000 1.122 223 L CA -0.750 53.942 54.840 -0.247 0.000 0.804 223 L CB 1.130 42.981 42.059 -0.347 0.000 1.150 223 L HN 0.526 nan 8.230 nan 0.000 0.457 224 K N 1.140 121.218 120.400 -0.537 0.000 2.164 224 K HA 0.559 4.957 4.320 0.131 0.000 0.258 224 K C -1.572 174.671 176.600 -0.595 0.000 0.951 224 K CA -0.531 55.355 56.287 -0.669 0.000 0.844 224 K CB 1.701 33.362 32.500 -1.399 0.000 1.099 224 K HN 0.243 nan 8.250 nan 0.000 0.435 225 Y N 1.078 121.314 120.300 -0.107 0.000 2.485 225 Y HA 0.353 4.989 4.550 0.144 0.000 0.345 225 Y C -2.052 174.010 175.900 0.269 0.000 0.998 225 Y CA -2.472 55.698 58.100 0.117 0.000 1.059 225 Y CB 1.116 39.614 38.460 0.063 0.000 1.234 225 Y HN 0.476 nan 8.280 nan 0.000 0.461 226 P HA 0.222 nan 4.420 nan 0.000 0.275 226 P C 0.336 177.786 177.300 0.250 0.000 1.228 226 P CA -0.316 62.982 63.100 0.330 0.000 0.786 226 P CB 0.969 32.795 31.700 0.209 0.000 0.927 227 L N 1.149 122.452 121.223 0.133 0.000 2.083 227 L HA -0.231 4.187 4.340 0.131 0.000 0.209 227 L C 2.209 179.113 176.870 0.056 0.000 1.083 227 L CA 1.607 56.461 54.840 0.025 0.000 0.752 227 L CB -0.935 41.115 42.059 -0.015 0.000 0.899 227 L HN 0.479 nan 8.230 nan 0.000 0.433 228 E N 0.616 120.850 120.200 0.057 0.000 2.114 228 E HA -0.290 4.139 4.350 0.131 0.000 0.199 228 E C 1.638 178.225 176.600 -0.021 0.000 1.008 228 E CA 1.851 58.265 56.400 0.023 0.000 0.810 228 E CB -0.415 29.301 29.700 0.026 0.000 0.739 228 E HN 0.571 nan 8.360 nan 0.000 0.456 229 E N -0.623 119.545 120.200 -0.052 0.000 2.478 229 E HA 0.055 4.483 4.350 0.131 0.000 0.194 229 E C 0.543 176.867 176.600 -0.460 0.000 1.045 229 E CA 0.214 56.470 56.400 -0.240 0.000 0.868 229 E CB 0.135 29.651 29.700 -0.306 0.000 0.885 229 E HN 0.301 nan 8.360 nan 0.000 0.505 230 F N -0.527 119.398 119.950 -0.042 0.000 2.698 230 F HA 0.104 4.712 4.527 0.136 0.000 0.304 230 F C 1.542 177.303 175.800 -0.065 0.000 1.108 230 F CA -0.318 57.647 58.000 -0.058 0.000 1.263 230 F CB 0.617 39.563 39.000 -0.089 0.000 1.013 230 F HN -0.171 nan 8.300 nan 0.000 0.532 231 V N 0.298 120.248 119.914 0.060 0.000 2.236 231 V HA -0.445 3.753 4.120 0.131 0.000 0.255 231 V C 2.451 178.563 176.094 0.031 0.000 1.068 231 V CA 2.499 64.818 62.300 0.030 0.000 1.044 231 V CB -0.816 31.011 31.823 0.007 0.000 0.653 231 V HN 0.268 nan 8.190 nan 0.000 0.448 232 K N -1.120 119.298 120.400 0.029 0.000 2.002 232 K HA -0.210 4.188 4.320 0.131 0.000 0.209 232 K C 2.071 178.695 176.600 0.038 0.000 1.048 232 K CA 1.776 58.078 56.287 0.026 0.000 0.930 232 K CB -0.605 31.906 32.500 0.018 0.000 0.714 232 K HN 0.758 nan 8.250 nan 0.000 0.438 233 E N 0.698 120.948 120.200 0.083 0.000 2.049 233 E HA -0.160 4.268 4.350 0.131 0.000 0.198 233 E C 2.074 178.685 176.600 0.017 0.000 1.007 233 E CA 1.708 58.158 56.400 0.084 0.000 0.809 233 E CB -0.336 29.487 29.700 0.204 0.000 0.749 233 E HN 0.264 nan 8.360 nan 0.000 0.450 234 N N 0.286 118.994 118.700 0.013 0.000 2.223 234 N HA -0.147 4.672 4.740 0.131 0.000 0.185 234 N C 1.701 177.174 175.510 -0.062 0.000 1.016 234 N CA 0.904 53.916 53.050 -0.062 0.000 0.863 234 N CB -0.142 38.297 38.487 -0.079 0.000 0.983 234 N HN 0.247 nan 8.380 nan 0.000 0.429 235 Q N 0.303 120.088 119.800 -0.025 0.000 2.020 235 Q HA -0.199 4.219 4.340 0.131 0.000 0.202 235 Q C 2.562 178.549 176.000 -0.023 0.000 0.982 235 Q CA 2.441 58.232 55.803 -0.020 0.000 0.838 235 Q CB -0.319 28.417 28.738 -0.003 0.000 0.899 235 Q HN 0.587 nan 8.270 nan 0.000 0.423 236 Q N 0.867 120.657 119.800 -0.015 0.000 2.124 236 Q HA -0.238 4.180 4.340 0.131 0.000 0.202 236 Q C 1.660 177.643 176.000 -0.028 0.000 0.977 236 Q CA 1.856 57.652 55.803 -0.012 0.000 0.850 236 Q CB -0.684 28.053 28.738 -0.001 0.000 0.901 236 Q HN 0.489 nan 8.270 nan 0.000 0.429 237 E N 0.636 120.805 120.200 -0.052 0.000 2.051 237 E HA -0.191 4.237 4.350 0.131 0.000 0.192 237 E C 1.942 178.476 176.600 -0.110 0.000 0.991 237 E CA 1.846 58.197 56.400 -0.082 0.000 0.799 237 E CB -0.165 29.465 29.700 -0.116 0.000 0.748 237 E HN 0.789 nan 8.360 nan 0.000 0.449 238 E N 0.040 120.157 120.200 -0.138 0.000 2.058 238 E HA -0.231 4.197 4.350 0.131 0.000 0.194 238 E C 2.135 178.747 176.600 0.020 0.000 0.997 238 E CA 1.097 57.412 56.400 -0.141 0.000 0.801 238 E CB -0.324 29.310 29.700 -0.110 0.000 0.746 238 E HN 0.427 nan 8.360 nan 0.000 0.450 239 A N 1.863 124.691 122.820 0.012 0.000 1.908 239 A HA -0.253 4.146 4.320 0.131 0.000 0.218 239 A C 2.142 179.742 177.584 0.026 0.000 1.181 239 A CA 1.811 53.863 52.037 0.024 0.000 0.627 239 A CB -0.609 18.396 19.000 0.008 0.000 0.818 239 A HN 0.169 nan 8.150 nan 0.000 0.445 240 R N -0.589 119.917 120.500 0.010 0.000 2.083 240 R HA -0.176 4.242 4.340 0.131 0.000 0.237 240 R C 2.153 178.473 176.300 0.034 0.000 1.137 240 R CA 2.125 58.233 56.100 0.013 0.000 0.951 240 R CB -0.938 29.362 30.300 0.000 0.000 0.851 240 R HN 0.504 nan 8.270 nan 0.000 0.434 241 C N 0.917 120.241 119.300 0.041 0.000 2.436 241 C HA -0.062 4.476 4.460 0.131 0.000 0.277 241 C C 2.738 177.829 174.990 0.169 0.000 1.241 241 C CA 0.728 59.807 59.018 0.102 0.000 1.721 241 C CB -1.016 26.759 27.740 0.058 0.000 2.043 241 C HN 0.541 nan 8.230 nan 0.000 0.472 242 L N 0.877 122.210 121.223 0.183 0.000 2.043 242 L HA -0.196 4.223 4.340 0.131 0.000 0.212 242 L C 3.007 179.906 176.870 0.048 0.000 1.075 242 L CA 2.327 57.230 54.840 0.105 0.000 0.752 242 L CB -1.118 40.959 42.059 0.031 0.000 0.891 242 L HN 0.575 nan 8.230 nan 0.000 0.432 243 E N 0.396 120.619 120.200 0.039 0.000 2.077 243 E HA -0.256 4.172 4.350 0.131 0.000 0.193 243 E C 1.932 178.540 176.600 0.013 0.000 0.989 243 E CA 1.505 57.917 56.400 0.020 0.000 0.800 243 E CB -0.650 29.060 29.700 0.018 0.000 0.746 243 E HN 0.649 nan 8.360 nan 0.000 0.452 244 E N -0.108 120.108 120.200 0.026 0.000 2.153 244 E HA -0.089 4.339 4.350 0.131 0.000 0.194 244 E C 2.307 178.897 176.600 -0.018 0.000 0.988 244 E CA 1.039 57.447 56.400 0.012 0.000 0.811 244 E CB -0.074 29.641 29.700 0.026 0.000 0.746 244 E HN 0.404 nan 8.360 nan 0.000 0.466 245 V N 1.211 121.121 119.914 -0.006 0.000 2.237 245 V HA -0.285 3.913 4.120 0.131 0.000 0.245 245 V C 2.313 178.345 176.094 -0.102 0.000 1.046 245 V CA 2.140 64.400 62.300 -0.066 0.000 1.007 245 V CB -0.459 31.365 31.823 0.002 0.000 0.638 245 V HN 0.253 nan 8.190 nan 0.000 0.445 246 E N 0.044 120.195 120.200 -0.082 0.000 2.049 246 E HA -0.289 4.139 4.350 0.131 0.000 0.198 246 E C 1.915 178.421 176.600 -0.158 0.000 1.007 246 E CA 1.923 58.234 56.400 -0.149 0.000 0.809 246 E CB -0.154 29.515 29.700 -0.051 0.000 0.749 246 E HN 0.632 nan 8.360 nan 0.000 0.450 247 D N 0.335 120.691 120.400 -0.073 0.000 2.106 247 D HA -0.207 4.511 4.640 0.131 0.000 0.191 247 D C 2.152 178.431 176.300 -0.036 0.000 0.997 247 D CA 0.935 54.910 54.000 -0.043 0.000 0.834 247 D CB -0.460 40.334 40.800 -0.011 0.000 0.956 247 D HN 0.251 nan 8.370 nan 0.000 0.448 248 L N 0.638 121.836 121.223 -0.042 0.000 2.013 248 L HA -0.217 4.202 4.340 0.131 0.000 0.212 248 L C 2.612 179.481 176.870 -0.003 0.000 1.073 248 L CA 0.978 55.811 54.840 -0.012 0.000 0.753 248 L CB -0.362 41.631 42.059 -0.109 0.000 0.890 248 L HN 0.059 nan 8.230 nan 0.000 0.432 249 I N -1.203 119.291 120.570 -0.126 0.000 2.163 249 I HA -0.318 3.930 4.170 0.131 0.000 0.243 249 I C 2.466 178.540 176.117 -0.072 0.000 1.085 249 I CA 1.339 62.547 61.300 -0.154 0.000 1.347 249 I CB -0.480 37.319 38.000 -0.335 0.000 1.044 249 I HN 0.054 nan 8.210 nan 0.000 0.408 250 V N 0.981 120.828 119.914 -0.111 0.000 2.287 250 V HA -0.339 3.859 4.120 0.131 0.000 0.248 250 V C 2.576 178.683 176.094 0.021 0.000 1.053 250 V CA 2.098 64.374 62.300 -0.040 0.000 1.027 250 V CB -0.753 31.048 31.823 -0.036 0.000 0.646 250 V HN 0.420 nan 8.190 nan 0.000 0.447 251 K N -1.058 119.373 120.400 0.051 0.000 2.074 251 K HA -0.246 4.152 4.320 0.131 0.000 0.209 251 K C 2.143 178.739 176.600 -0.006 0.000 1.048 251 K CA 2.207 58.522 56.287 0.046 0.000 0.926 251 K CB -0.276 32.291 32.500 0.112 0.000 0.713 251 K HN 0.518 nan 8.250 nan 0.000 0.444 252 Y N -0.263 120.015 120.300 -0.035 0.000 2.395 252 Y HA -0.112 4.517 4.550 0.131 0.000 0.293 252 Y C 2.723 178.610 175.900 -0.022 0.000 1.123 252 Y CA 0.840 58.926 58.100 -0.023 0.000 1.227 252 Y CB -0.231 38.205 38.460 -0.040 0.000 1.012 252 Y HN -0.041 nan 8.280 nan 0.000 0.552 253 R N 0.813 121.367 120.500 0.090 0.000 2.081 253 R HA -0.122 4.296 4.340 0.131 0.000 0.235 253 R C 1.964 178.280 176.300 0.027 0.000 1.131 253 R CA 1.882 58.011 56.100 0.048 0.000 0.960 253 R CB -0.529 29.798 30.300 0.045 0.000 0.856 253 R HN 0.455 nan 8.270 nan 0.000 0.436 254 K N -0.050 120.352 120.400 0.003 0.000 2.155 254 K HA 0.034 4.433 4.320 0.131 0.000 0.203 254 K C 2.307 178.879 176.600 -0.046 0.000 1.052 254 K CA 1.454 57.731 56.287 -0.016 0.000 0.948 254 K CB -0.105 32.383 32.500 -0.021 0.000 0.728 254 K HN 0.222 nan 8.250 nan 0.000 0.448 255 K N 1.073 121.409 120.400 -0.106 0.000 2.574 255 K HA -0.022 4.376 4.320 0.131 0.000 0.193 255 K C -0.154 176.413 176.600 -0.056 0.000 1.035 255 K CA 0.463 56.662 56.287 -0.147 0.000 0.982 255 K CB 0.041 32.323 32.500 -0.364 0.000 0.795 255 K HN 0.047 nan 8.250 nan 0.000 0.491 256 K N 0.265 120.664 120.400 -0.003 0.000 3.071 256 K HA -0.208 4.191 4.320 0.131 0.000 0.265 256 K C -0.809 175.850 176.600 0.098 0.000 1.060 256 K CA 0.809 57.128 56.287 0.053 0.000 0.767 256 K CB -1.131 31.395 32.500 0.044 0.000 1.241 256 K HN 0.175 nan 8.250 nan 0.000 0.486 257 K N 0.979 121.446 120.400 0.111 0.000 3.205 257 K HA 0.103 4.501 4.320 0.131 0.000 0.202 257 K C -0.418 176.293 176.600 0.184 0.000 1.160 257 K CA -0.336 56.072 56.287 0.202 0.000 0.995 257 K CB 0.968 33.633 32.500 0.275 0.000 1.041 257 K HN 0.052 nan 8.250 nan 0.000 0.507 258 T N 1.153 115.755 114.554 0.081 0.000 2.872 258 T HA -0.083 4.346 4.350 0.131 0.000 0.292 258 T C 0.571 175.100 174.700 -0.286 0.000 1.036 258 T CA 0.234 62.242 62.100 -0.152 0.000 1.136 258 T CB 0.557 69.155 68.868 -0.450 0.000 1.052 258 T HN -0.007 nan 8.240 nan 0.000 0.512 259 V N 3.851 123.604 119.914 -0.269 0.000 2.370 259 V HA 0.288 4.487 4.120 0.131 0.000 0.257 259 V C 1.261 177.089 176.094 -0.444 0.000 1.064 259 V CA 0.003 62.110 62.300 -0.321 0.000 0.975 259 V CB 0.088 31.776 31.823 -0.225 0.000 1.067 259 V HN 1.136 nan 8.190 nan 0.000 0.485 260 A N 4.163 126.661 122.820 -0.537 0.000 1.970 260 A HA 0.503 4.901 4.320 0.131 0.000 0.216 260 A C 1.188 178.709 177.584 -0.106 0.000 1.170 260 A CA 1.081 52.794 52.037 -0.539 0.000 0.645 260 A CB -0.008 18.793 19.000 -0.331 0.000 0.816 260 A HN 0.954 nan 8.150 nan 0.000 0.447 261 G N -1.582 107.072 108.800 -0.243 0.000 2.692 261 G HA2 0.548 4.587 3.960 0.131 0.000 0.291 261 G HA3 0.548 4.587 3.960 0.131 0.000 0.291 261 G C -1.334 173.448 174.900 -0.197 0.000 1.423 261 G CA -0.593 44.403 45.100 -0.174 0.000 0.843 261 G HN 0.109 nan 8.290 nan 0.000 0.486 262 I N 0.945 121.477 120.570 -0.063 0.000 2.465 262 I HA 0.499 4.747 4.170 0.131 0.000 0.291 262 I C -0.611 175.497 176.117 -0.014 0.000 1.014 262 I CA -0.795 60.511 61.300 0.009 0.000 1.093 262 I CB 2.190 40.322 38.000 0.220 0.000 1.267 262 I HN 0.352 nan 8.210 nan 0.000 0.431 263 I N 7.035 127.602 120.570 -0.004 0.000 2.474 263 I HA 0.704 4.952 4.170 0.131 0.000 0.294 263 I C -1.491 174.760 176.117 0.223 0.000 1.005 263 I CA -0.598 60.675 61.300 -0.045 0.000 1.113 263 I CB 1.914 39.792 38.000 -0.203 0.000 1.289 263 I HN 0.389 nan 8.210 nan 0.000 0.436 264 V N 6.584 126.628 119.914 0.217 0.000 3.120 264 V HA 0.440 4.638 4.120 0.131 0.000 0.303 264 V C -1.256 175.057 176.094 0.366 0.000 1.238 264 V CA -0.431 62.132 62.300 0.437 0.000 1.008 264 V CB 2.660 34.775 31.823 0.487 0.000 1.064 264 V HN 0.836 nan 8.190 nan 0.000 0.434 265 E N 5.512 125.927 120.200 0.357 0.000 2.216 265 E HA 0.367 4.795 4.350 0.131 0.000 0.279 265 E C -2.045 174.681 176.600 0.210 0.000 0.997 265 E CA -1.675 54.853 56.400 0.214 0.000 0.817 265 E CB 1.836 31.595 29.700 0.099 0.000 1.096 265 E HN 0.469 nan 8.360 nan 0.000 0.393 266 P HA -0.130 nan 4.420 nan 0.000 0.217 266 P C -0.308 176.994 177.300 0.003 0.000 1.148 266 P CA 1.369 64.384 63.100 -0.142 0.000 0.828 266 P CB 0.285 31.869 31.700 -0.194 0.000 0.783 267 I N -1.496 119.037 120.570 -0.063 0.000 2.534 267 I HA 0.154 4.402 4.170 0.131 0.000 0.288 267 I C -0.249 175.811 176.117 -0.095 0.000 1.077 267 I CA -0.826 60.400 61.300 -0.122 0.000 1.051 267 I CB 2.338 40.084 38.000 -0.423 0.000 1.234 267 I HN -0.307 nan 8.210 nan 0.000 0.425 268 Q N 3.930 123.624 119.800 -0.177 0.000 2.286 268 Q HA 0.233 4.651 4.340 0.131 0.000 0.267 268 Q C 0.204 176.188 176.000 -0.028 0.000 1.028 268 Q CA -0.082 55.608 55.803 -0.188 0.000 0.901 268 Q CB 1.481 29.976 28.738 -0.405 0.000 1.183 268 Q HN 0.701 nan 8.270 nan 0.000 0.392 269 S N 2.313 118.031 115.700 0.030 0.000 2.338 269 S HA -0.068 4.480 4.470 0.131 0.000 0.197 269 S C 1.319 175.910 174.600 -0.015 0.000 0.990 269 S CA 0.080 58.321 58.200 0.069 0.000 0.920 269 S CB 0.128 63.394 63.200 0.111 0.000 0.903 269 S HN 0.583 nan 8.310 nan 0.000 0.542 270 E N 1.459 121.615 120.200 -0.072 0.000 2.160 270 E HA -0.082 4.347 4.350 0.131 0.000 0.195 270 E C 1.971 178.557 176.600 -0.023 0.000 0.991 270 E CA 1.076 57.403 56.400 -0.123 0.000 0.810 270 E CB -0.918 28.562 29.700 -0.366 0.000 0.742 270 E HN 0.555 nan 8.360 nan 0.000 0.466 271 G N -0.004 108.809 108.800 0.022 0.000 2.625 271 G HA2 0.085 4.124 3.960 0.131 0.000 0.214 271 G HA3 0.085 4.124 3.960 0.131 0.000 0.214 271 G C 0.858 175.766 174.900 0.014 0.000 1.132 271 G CA 0.586 45.707 45.100 0.034 0.000 0.782 271 G HN 0.432 nan 8.290 nan 0.000 0.538 272 G N 0.172 108.973 108.800 0.001 0.000 2.441 272 G HA2 0.002 4.041 3.960 0.131 0.000 0.139 272 G HA3 0.002 4.041 3.960 0.131 0.000 0.139 272 G C -0.298 174.628 174.900 0.044 0.000 1.067 272 G CA -0.170 44.933 45.100 0.005 0.000 0.766 272 G HN 0.268 nan 8.290 nan 0.000 0.484 273 D N 0.101 120.534 120.400 0.055 0.000 2.894 273 D HA -0.153 4.565 4.640 0.131 0.000 0.216 273 D C 0.307 176.747 176.300 0.234 0.000 1.245 273 D CA 1.259 55.346 54.000 0.145 0.000 0.728 273 D CB -0.372 40.532 40.800 0.172 0.000 0.924 273 D HN 0.519 nan 8.370 nan 0.000 0.395 274 N N 1.765 120.553 118.700 0.146 0.000 2.422 274 N HA 0.190 5.009 4.740 0.131 0.000 0.266 274 N C 0.012 175.740 175.510 0.363 0.000 1.007 274 N CA -0.119 53.096 53.050 0.275 0.000 0.941 274 N CB 0.884 39.467 38.487 0.160 0.000 1.115 274 N HN 0.398 nan 8.380 nan 0.000 0.492 275 H N 0.178 119.480 119.070 0.386 0.000 2.595 275 H HA 0.758 5.391 4.556 0.127 0.000 0.346 275 H C -0.396 175.106 175.328 0.290 0.000 1.181 275 H CA -0.898 55.384 56.048 0.391 0.000 1.242 275 H CB 2.081 32.027 29.762 0.307 0.000 1.652 275 H HN 0.572 nan 8.280 nan 0.000 0.548 276 A N 0.918 123.969 122.820 0.386 0.000 2.593 276 A HA 0.430 4.829 4.320 0.131 0.000 0.290 276 A C -0.410 177.294 177.584 0.200 0.000 1.126 276 A CA -0.650 51.373 52.037 -0.024 0.000 0.695 276 A CB 1.219 19.794 19.000 -0.709 0.000 1.290 276 A HN 0.701 nan 8.150 nan 0.000 0.414 277 S N -0.038 115.704 115.700 0.070 0.000 2.592 277 S HA 0.256 4.804 4.470 0.131 0.000 0.271 277 S C -0.025 174.752 174.600 0.295 0.000 1.326 277 S CA 0.101 58.403 58.200 0.170 0.000 1.024 277 S CB 0.712 63.962 63.200 0.083 0.000 0.921 277 S HN 0.522 nan 8.310 nan 0.000 0.527 278 D N 1.128 121.714 120.400 0.310 0.000 2.144 278 D HA -0.124 4.594 4.640 0.131 0.000 0.199 278 D C 1.399 177.762 176.300 0.106 0.000 0.984 278 D CA 1.643 55.830 54.000 0.310 0.000 0.834 278 D CB -0.541 40.480 40.800 0.368 0.000 0.955 278 D HN 0.868 nan 8.370 nan 0.000 0.465 279 D N -0.338 120.117 120.400 0.091 0.000 2.123 279 D HA -0.206 4.512 4.640 0.131 0.000 0.196 279 D C 1.891 178.154 176.300 -0.062 0.000 0.992 279 D CA 0.692 54.702 54.000 0.017 0.000 0.833 279 D CB -0.235 40.584 40.800 0.031 0.000 0.954 279 D HN 0.130 nan 8.370 nan 0.000 0.455 280 F N 0.082 119.908 119.950 -0.207 0.000 2.046 280 F HA -0.165 4.444 4.527 0.136 0.000 0.297 280 F C 1.855 177.362 175.800 -0.489 0.000 1.123 280 F CA 1.615 59.389 58.000 -0.376 0.000 1.199 280 F CB -0.806 37.868 39.000 -0.543 0.000 0.972 280 F HN -0.020 nan 8.300 nan 0.000 0.474 281 F N 0.588 120.218 119.950 -0.532 0.000 2.161 281 F HA -0.153 4.451 4.527 0.128 0.000 0.300 281 F C 2.601 177.873 175.800 -0.881 0.000 1.089 281 F CA 1.563 58.993 58.000 -0.950 0.000 1.282 281 F CB -0.597 37.418 39.000 -1.642 0.000 1.010 281 F HN -0.122 nan 8.300 nan 0.000 0.485 282 R N 0.472 120.711 120.500 -0.434 0.000 2.081 282 R HA -0.144 4.274 4.340 0.131 0.000 0.235 282 R C 2.123 178.240 176.300 -0.306 0.000 1.131 282 R CA 1.409 57.350 56.100 -0.266 0.000 0.960 282 R CB -0.312 29.929 30.300 -0.098 0.000 0.856 282 R HN 0.295 nan 8.270 nan 0.000 0.436 283 K N 0.364 120.560 120.400 -0.340 0.000 2.057 283 K HA -0.124 4.274 4.320 0.131 0.000 0.206 283 K C 2.046 178.405 176.600 -0.402 0.000 1.050 283 K CA 0.797 56.897 56.287 -0.312 0.000 0.935 283 K CB -0.231 32.111 32.500 -0.264 0.000 0.715 283 K HN 0.028 nan 8.250 nan 0.000 0.439 284 L N 1.880 122.738 121.223 -0.608 0.000 2.083 284 L HA -0.148 4.270 4.340 0.131 0.000 0.209 284 L C 2.319 178.796 176.870 -0.655 0.000 1.083 284 L CA 1.631 56.126 54.840 -0.576 0.000 0.752 284 L CB -0.465 41.179 42.059 -0.690 0.000 0.899 284 L HN 0.069 nan 8.230 nan 0.000 0.433 285 R N -0.228 119.755 120.500 -0.863 0.000 2.096 285 R HA -0.158 4.260 4.340 0.131 0.000 0.235 285 R C 1.762 177.743 176.300 -0.532 0.000 1.127 285 R CA 1.790 57.233 56.100 -1.095 0.000 0.968 285 R CB -0.510 29.371 30.300 -0.699 0.000 0.861 285 R HN 0.452 nan 8.270 nan 0.000 0.440 286 D N 0.376 120.573 120.400 -0.337 0.000 2.117 286 D HA -0.096 4.623 4.640 0.131 0.000 0.198 286 D C 2.020 178.235 176.300 -0.141 0.000 0.982 286 D CA 0.921 54.807 54.000 -0.189 0.000 0.828 286 D CB -0.218 40.497 40.800 -0.142 0.000 0.967 286 D HN 0.255 nan 8.370 nan 0.000 0.464 287 I N 0.423 120.907 120.570 -0.143 0.000 2.127 287 I HA -0.301 3.947 4.170 0.131 0.000 0.241 287 I C 2.507 178.668 176.117 0.074 0.000 1.075 287 I CA 0.930 62.228 61.300 -0.003 0.000 1.334 287 I CB -0.273 37.718 38.000 -0.016 0.000 1.040 287 I HN -0.042 nan 8.210 nan 0.000 0.405 288 S N 0.361 116.036 115.700 -0.042 0.000 2.359 288 S HA -0.294 4.254 4.470 0.131 0.000 0.223 288 S C 2.228 176.877 174.600 0.082 0.000 1.039 288 S CA 1.930 60.153 58.200 0.038 0.000 1.042 288 S CB -0.298 62.882 63.200 -0.034 0.000 0.915 288 S HN 0.318 nan 8.310 nan 0.000 0.439 289 R N 0.909 121.408 120.500 -0.002 0.000 2.073 289 R HA -0.119 4.299 4.340 0.131 0.000 0.234 289 R C 2.450 178.755 176.300 0.009 0.000 1.134 289 R CA 1.934 58.053 56.100 0.031 0.000 0.952 289 R CB -0.377 29.915 30.300 -0.014 0.000 0.850 289 R HN 0.458 nan 8.270 nan 0.000 0.433 290 K N -0.543 119.818 120.400 -0.065 0.000 2.113 290 K HA -0.194 4.205 4.320 0.131 0.000 0.208 290 K C 0.988 177.373 176.600 -0.358 0.000 1.047 290 K CA 1.764 57.923 56.287 -0.213 0.000 0.928 290 K CB -0.102 32.235 32.500 -0.273 0.000 0.716 290 K HN 0.429 nan 8.250 nan 0.000 0.446 291 H N -1.163 117.929 119.070 0.037 0.000 2.517 291 H HA 0.153 4.788 4.556 0.131 0.000 0.282 291 H C 0.788 176.187 175.328 0.118 0.000 1.023 291 H CA 0.611 56.693 56.048 0.058 0.000 1.169 291 H CB 0.840 30.626 29.762 0.040 0.000 1.454 291 H HN 0.562 nan 8.280 nan 0.000 0.556 292 G N 1.311 110.228 108.800 0.196 0.000 2.179 292 G HA2 -0.307 3.731 3.960 0.131 0.000 0.257 292 G HA3 -0.307 3.731 3.960 0.131 0.000 0.257 292 G C 0.219 175.420 174.900 0.502 0.000 1.010 292 G CA 0.356 45.623 45.100 0.278 0.000 0.736 292 G HN 0.423 nan 8.290 nan 0.000 0.513 293 C N 1.202 120.737 119.300 0.392 0.000 2.435 293 C HA 0.731 5.270 4.460 0.131 0.000 0.375 293 C C 1.340 176.532 174.990 0.338 0.000 1.281 293 C CA -0.291 58.936 59.018 0.348 0.000 1.963 293 C CB 0.204 28.059 27.740 0.191 0.000 2.490 293 C HN 1.084 nan 8.230 nan 0.000 0.557 294 A N 3.326 126.328 122.820 0.302 0.000 2.477 294 A HA 0.449 4.847 4.320 0.131 0.000 0.246 294 A C -0.535 177.066 177.584 0.028 0.000 1.078 294 A CA -0.004 52.028 52.037 -0.008 0.000 0.770 294 A CB -0.007 18.854 19.000 -0.231 0.000 1.011 294 A HN 0.785 nan 8.150 nan 0.000 0.494 295 F N 3.655 123.501 119.950 -0.174 0.000 2.334 295 F HA 0.449 5.054 4.527 0.130 0.000 0.367 295 F C -0.361 175.344 175.800 -0.158 0.000 1.115 295 F CA -1.054 56.884 58.000 -0.102 0.000 1.116 295 F CB 0.772 39.752 39.000 -0.034 0.000 1.230 295 F HN 0.464 nan 8.300 nan 0.000 0.484 296 L N 7.709 128.661 121.223 -0.450 0.000 2.262 296 L HA 0.506 4.925 4.340 0.131 0.000 0.288 296 L C -1.234 175.336 176.870 -0.499 0.000 1.035 296 L CA -0.644 53.932 54.840 -0.440 0.000 0.820 296 L CB 0.977 42.856 42.059 -0.301 0.000 1.204 296 L HN 0.303 nan 8.230 nan 0.000 0.424 297 V N 3.810 123.453 119.914 -0.451 0.000 2.394 297 V HA 0.214 4.412 4.120 0.131 0.000 0.282 297 V C -0.197 175.811 176.094 -0.144 0.000 1.031 297 V CA -0.588 61.538 62.300 -0.289 0.000 0.881 297 V CB 1.623 33.285 31.823 -0.268 0.000 0.982 297 V HN 0.603 nan 8.190 nan 0.000 0.451 298 D N 4.014 124.403 120.400 -0.018 0.000 2.467 298 D HA 0.191 4.909 4.640 0.131 0.000 0.220 298 D C 0.553 176.912 176.300 0.099 0.000 1.103 298 D CA -0.270 53.765 54.000 0.059 0.000 0.886 298 D CB 0.994 41.916 40.800 0.203 0.000 1.025 298 D HN 0.566 nan 8.370 nan 0.000 0.514 299 E N 2.772 123.035 120.200 0.106 0.000 2.394 299 E HA 0.040 4.468 4.350 0.131 0.000 0.191 299 E C 1.590 178.352 176.600 0.269 0.000 1.044 299 E CA -0.105 56.409 56.400 0.190 0.000 0.939 299 E CB 0.949 30.826 29.700 0.294 0.000 1.089 299 E HN 0.350 nan 8.360 nan 0.000 0.456 300 V N 0.904 120.944 119.914 0.209 0.000 2.324 300 V HA -0.311 3.887 4.120 0.131 0.000 0.250 300 V C 2.394 178.594 176.094 0.177 0.000 1.060 300 V CA 2.211 64.635 62.300 0.206 0.000 1.042 300 V CB -0.215 31.695 31.823 0.146 0.000 0.650 300 V HN 0.327 nan 8.190 nan 0.000 0.450 301 Q N -0.693 119.199 119.800 0.153 0.000 2.304 301 Q HA -0.090 4.329 4.340 0.131 0.000 0.204 301 Q C 2.242 178.354 176.000 0.187 0.000 0.936 301 Q CA 1.187 57.082 55.803 0.154 0.000 0.878 301 Q CB 0.168 29.005 28.738 0.165 0.000 0.983 301 Q HN 0.763 nan 8.270 nan 0.000 0.516 302 T N -2.176 112.422 114.554 0.074 0.000 3.035 302 T HA 0.124 4.552 4.350 0.131 0.000 0.268 302 T C 0.933 175.598 174.700 -0.058 0.000 1.109 302 T CA 0.356 62.373 62.100 -0.138 0.000 1.119 302 T CB -0.166 68.509 68.868 -0.321 0.000 0.900 302 T HN 0.243 nan 8.240 nan 0.000 0.503 303 G N -0.463 108.393 108.800 0.093 0.000 2.467 303 G HA2 0.459 4.497 3.960 0.131 0.000 0.257 303 G HA3 0.459 4.497 3.960 0.131 0.000 0.257 303 G C 0.823 175.540 174.900 -0.304 0.000 1.227 303 G CA -0.230 44.923 45.100 0.088 0.000 0.835 303 G HN 1.130 nan 8.290 nan 0.000 0.556 304 G N -0.817 107.439 108.800 -0.907 0.000 2.151 304 G HA2 0.317 4.356 3.960 0.131 0.000 0.140 304 G HA3 0.317 4.356 3.960 0.131 0.000 0.140 304 G C 1.159 175.452 174.900 -1.011 0.000 1.020 304 G CA 0.754 45.182 45.100 -1.120 0.000 0.688 304 G HN 2.486 nan 8.290 nan 0.000 0.500 305 G N -0.364 107.889 108.800 -0.911 0.000 2.268 305 G HA2 -0.100 3.938 3.960 0.131 0.000 0.240 305 G HA3 -0.100 3.938 3.960 0.131 0.000 0.240 305 G C 2.005 176.756 174.900 -0.249 0.000 1.010 305 G CA 1.749 46.524 45.100 -0.541 0.000 0.618 305 G HN 2.250 nan 8.290 nan 0.000 0.516 306 S N 0.531 116.121 115.700 -0.183 0.000 2.440 306 S HA -0.095 4.453 4.470 0.131 0.000 0.238 306 S C 2.138 176.768 174.600 0.050 0.000 1.010 306 S CA 2.429 60.611 58.200 -0.030 0.000 0.972 306 S CB -0.783 62.446 63.200 0.048 0.000 0.774 306 S HN 1.744 nan 8.310 nan 0.000 0.501 307 T N -3.200 111.368 114.554 0.023 0.000 3.188 307 T HA 0.539 4.967 4.350 0.131 0.000 0.250 307 T C 1.469 176.268 174.700 0.165 0.000 1.077 307 T CA 0.573 62.737 62.100 0.107 0.000 0.967 307 T CB -0.222 68.704 68.868 0.096 0.000 1.006 307 T HN 1.208 nan 8.240 nan 0.000 0.552 308 G N 1.022 109.852 108.800 0.049 0.000 2.194 308 G HA2 -0.179 3.859 3.960 0.131 0.000 0.236 308 G HA3 -0.179 3.859 3.960 0.131 0.000 0.236 308 G C -0.090 174.763 174.900 -0.078 0.000 0.987 308 G CA -0.020 45.100 45.100 0.033 0.000 0.635 308 G HN 0.669 nan 8.290 nan 0.000 0.520 309 K N -0.953 119.337 120.400 -0.184 0.000 2.469 309 K HA 0.538 4.936 4.320 0.131 0.000 0.254 309 K C 0.347 176.765 176.600 -0.303 0.000 0.939 309 K CA -0.962 55.155 56.287 -0.283 0.000 0.812 309 K CB 1.940 34.135 32.500 -0.509 0.000 1.301 309 K HN -0.045 nan 8.250 nan 0.000 0.433 310 F N 1.009 120.700 119.950 -0.432 0.000 2.063 310 F HA -0.166 4.440 4.527 0.133 0.000 0.298 310 F C 0.138 175.432 175.800 -0.843 0.000 1.109 310 F CA 1.786 59.384 58.000 -0.670 0.000 1.212 310 F CB 0.191 38.705 39.000 -0.809 0.000 0.973 310 F HN 0.473 nan 8.300 nan 0.000 0.480 311 W N -1.217 119.977 121.300 -0.176 0.000 2.478 311 W HA 0.533 5.270 4.660 0.129 0.000 0.318 311 W C 0.958 177.159 176.519 -0.530 0.000 1.062 311 W CA -0.509 56.622 57.345 -0.356 0.000 1.210 311 W CB 0.991 30.157 29.460 -0.490 0.000 1.325 311 W HN -0.035 nan 8.180 nan 0.000 0.496 312 A N 2.226 124.941 122.820 -0.175 0.000 1.917 312 A HA -0.309 4.089 4.320 0.131 0.000 0.219 312 A C 1.974 179.278 177.584 -0.466 0.000 1.182 312 A CA 2.211 54.122 52.037 -0.210 0.000 0.633 312 A CB -1.267 17.608 19.000 -0.209 0.000 0.819 312 A HN 0.871 nan 8.150 nan 0.000 0.448 313 H N -0.953 117.692 119.070 -0.709 0.000 2.457 313 H HA -0.087 4.548 4.556 0.130 0.000 0.297 313 H C 1.513 176.284 175.328 -0.929 0.000 1.092 313 H CA 1.333 56.409 56.048 -1.619 0.000 1.309 313 H CB -0.540 28.280 29.762 -1.570 0.000 1.382 313 H HN 0.641 nan 8.280 nan 0.000 0.535 314 E N 0.701 120.389 120.200 -0.855 0.000 2.187 314 E HA -0.215 4.214 4.350 0.131 0.000 0.199 314 E C 2.013 178.486 176.600 -0.211 0.000 1.004 314 E CA 1.076 57.218 56.400 -0.430 0.000 0.813 314 E CB -0.195 29.247 29.700 -0.431 0.000 0.736 314 E HN 0.716 nan 8.360 nan 0.000 0.468 315 H N -0.971 117.984 119.070 -0.192 0.000 2.456 315 H HA -0.140 4.496 4.556 0.133 0.000 0.296 315 H C 1.585 177.032 175.328 0.197 0.000 1.079 315 H CA 1.042 57.093 56.048 0.005 0.000 1.322 315 H CB -0.102 29.685 29.762 0.042 0.000 1.388 315 H HN 0.396 nan 8.280 nan 0.000 0.538 316 W N 0.452 121.876 121.300 0.206 0.000 2.525 316 W HA 0.076 4.812 4.660 0.128 0.000 0.259 316 W C 1.684 178.287 176.519 0.140 0.000 1.253 316 W CA 1.022 58.478 57.345 0.185 0.000 1.262 316 W CB -0.930 28.651 29.460 0.202 0.000 1.122 316 W HN 0.321 nan 8.180 nan 0.000 0.607 317 G N 0.616 109.596 108.800 0.300 0.000 2.203 317 G HA2 -0.310 3.729 3.960 0.131 0.000 0.263 317 G HA3 -0.310 3.729 3.960 0.131 0.000 0.263 317 G C 0.043 175.052 174.900 0.181 0.000 1.012 317 G CA 0.147 45.362 45.100 0.191 0.000 0.749 317 G HN 0.212 nan 8.290 nan 0.000 0.512 318 L N -0.342 121.023 121.223 0.236 0.000 2.343 318 L HA 0.428 4.847 4.340 0.131 0.000 0.275 318 L C 0.957 177.912 176.870 0.141 0.000 1.056 318 L CA -1.033 53.921 54.840 0.189 0.000 0.804 318 L CB 0.951 43.153 42.059 0.239 0.000 1.203 318 L HN -0.104 nan 8.230 nan 0.000 0.440 319 D N 0.372 120.831 120.400 0.098 0.000 2.277 319 D HA -0.074 4.644 4.640 0.131 0.000 0.208 319 D C 0.243 176.582 176.300 0.065 0.000 0.962 319 D CA 1.235 55.276 54.000 0.069 0.000 0.865 319 D CB 0.240 41.070 40.800 0.050 0.000 0.939 319 D HN 0.480 nan 8.370 nan 0.000 0.510 320 D N -0.306 120.142 120.400 0.080 0.000 2.513 320 D HA 0.103 4.821 4.640 0.131 0.000 0.295 320 D C -1.924 174.443 176.300 0.112 0.000 1.202 320 D CA -1.655 52.388 54.000 0.072 0.000 0.849 320 D CB 1.280 42.115 40.800 0.059 0.000 1.116 320 D HN -0.104 nan 8.370 nan 0.000 0.502 321 P HA 0.155 nan 4.420 nan 0.000 0.225 321 P C 0.011 177.511 177.300 0.334 0.000 1.156 321 P CA 0.503 63.761 63.100 0.263 0.000 0.787 321 P CB 0.591 32.362 31.700 0.118 0.000 0.802 322 A N -0.920 121.990 122.820 0.150 0.000 2.544 322 A HA 0.378 4.776 4.320 0.131 0.000 0.291 322 A C -0.357 177.214 177.584 -0.022 0.000 1.055 322 A CA -0.460 51.677 52.037 0.166 0.000 0.651 322 A CB -0.119 18.850 19.000 -0.052 0.000 1.296 322 A HN -0.206 nan 8.150 nan 0.000 0.431 323 D N -0.863 119.459 120.400 -0.130 0.000 2.394 323 D HA 0.271 4.990 4.640 0.131 0.000 0.226 323 D C 0.155 176.156 176.300 -0.499 0.000 0.990 323 D CA 1.376 55.154 54.000 -0.370 0.000 0.902 323 D CB 0.814 41.218 40.800 -0.659 0.000 1.038 323 D HN 0.319 nan 8.370 nan 0.000 0.499 324 V N 1.401 121.050 119.914 -0.442 0.000 2.760 324 V HA 0.424 4.622 4.120 0.131 0.000 0.309 324 V C -0.627 175.318 176.094 -0.248 0.000 1.077 324 V CA -0.701 61.407 62.300 -0.321 0.000 0.910 324 V CB 2.967 34.499 31.823 -0.484 0.000 1.008 324 V HN -0.010 nan 8.190 nan 0.000 0.424 325 M N 4.273 123.813 119.600 -0.100 0.000 2.204 325 M HA 0.531 5.089 4.480 0.131 0.000 0.293 325 M C -0.444 175.873 176.300 0.029 0.000 0.994 325 M CA -0.214 55.014 55.300 -0.120 0.000 0.925 325 M CB 2.102 34.556 32.600 -0.243 0.000 1.577 325 M HN 0.951 nan 8.290 nan 0.000 0.439 326 T N 1.768 116.296 114.554 -0.044 0.000 2.907 326 T HA 0.811 5.239 4.350 0.131 0.000 0.284 326 T C -0.585 174.151 174.700 0.060 0.000 1.004 326 T CA -0.520 61.540 62.100 -0.066 0.000 1.063 326 T CB 1.196 69.969 68.868 -0.159 0.000 0.992 326 T HN 0.541 nan 8.240 nan 0.000 0.483 327 F N -1.167 118.845 119.950 0.104 0.000 2.685 327 F HA 0.917 5.522 4.527 0.130 0.000 0.315 327 F C -0.261 175.630 175.800 0.151 0.000 1.126 327 F CA -1.077 57.035 58.000 0.188 0.000 0.950 327 F CB 1.409 40.624 39.000 0.359 0.000 1.360 327 F HN 0.912 nan 8.300 nan 0.000 0.469 328 S N -0.423 115.558 115.700 0.469 0.000 2.928 328 S HA 0.438 4.987 4.470 0.131 0.000 0.297 328 S C -0.535 174.205 174.600 0.233 0.000 1.251 328 S CA -0.007 58.375 58.200 0.303 0.000 1.189 328 S CB 0.078 63.342 63.200 0.106 0.000 1.392 328 S HN 1.060 nan 8.310 nan 0.000 0.485 329 K N 0.208 120.680 120.400 0.119 0.000 4.777 329 K HA -0.309 4.090 4.320 0.131 0.000 0.247 329 K C 1.174 177.791 176.600 0.029 0.000 0.718 329 K CA 1.722 58.037 56.287 0.047 0.000 0.778 329 K CB -1.540 30.978 32.500 0.030 0.000 0.780 329 K HN 0.507 nan 8.250 nan 0.000 0.811 330 K N 0.551 120.955 120.400 0.006 0.000 2.160 330 K HA -0.030 4.368 4.320 0.131 0.000 0.206 330 K C 1.883 178.474 176.600 -0.016 0.000 1.047 330 K CA 2.080 58.339 56.287 -0.046 0.000 0.930 330 K CB -0.010 32.425 32.500 -0.109 0.000 0.720 330 K HN 0.253 nan 8.250 nan 0.000 0.450 331 M N 0.101 119.741 119.600 0.065 0.000 2.686 331 M HA 0.007 4.565 4.480 0.131 0.000 0.246 331 M C 0.630 176.988 176.300 0.096 0.000 1.096 331 M CA 0.874 56.232 55.300 0.096 0.000 1.076 331 M CB -0.438 32.275 32.600 0.189 0.000 1.504 331 M HN 0.228 nan 8.290 nan 0.000 0.524 332 M N -2.650 116.994 119.600 0.073 0.000 2.836 332 M HA -0.228 4.331 4.480 0.131 0.000 0.158 332 M C 0.789 177.133 176.300 0.075 0.000 0.682 332 M CA 2.030 57.359 55.300 0.049 0.000 0.605 332 M CB -2.268 30.348 32.600 0.027 0.000 2.208 332 M HN 0.408 nan 8.290 nan 0.000 0.264 333 T N 0.801 115.435 114.554 0.133 0.000 2.950 333 T HA 0.708 5.137 4.350 0.131 0.000 0.288 333 T C 0.441 175.301 174.700 0.266 0.000 1.035 333 T CA 0.194 62.387 62.100 0.156 0.000 1.028 333 T CB 2.015 70.973 68.868 0.149 0.000 1.109 333 T HN 0.510 nan 8.240 nan 0.000 0.514 334 G N -0.206 108.675 108.800 0.135 0.000 2.537 334 G HA2 0.733 4.771 3.960 0.131 0.000 0.297 334 G HA3 0.733 4.771 3.960 0.131 0.000 0.297 334 G C 0.209 174.932 174.900 -0.294 0.000 1.310 334 G CA -0.169 44.909 45.100 -0.036 0.000 1.027 334 G HN 1.366 nan 8.290 nan 0.000 0.505 335 G N -2.097 106.214 108.800 -0.816 0.000 2.357 335 G HA2 0.536 4.574 3.960 0.131 0.000 0.289 335 G HA3 0.536 4.574 3.960 0.131 0.000 0.289 335 G C -1.248 173.058 174.900 -0.990 0.000 1.302 335 G CA -0.215 44.396 45.100 -0.815 0.000 0.936 335 G HN 1.775 nan 8.290 nan 0.000 0.513 336 F N -1.909 117.691 119.950 -0.583 0.000 2.615 336 F HA 0.802 5.408 4.527 0.131 0.000 0.312 336 F C -0.937 174.832 175.800 -0.052 0.000 1.119 336 F CA -1.821 56.000 58.000 -0.297 0.000 0.979 336 F CB 0.797 39.651 39.000 -0.243 0.000 1.266 336 F HN 0.460 nan 8.300 nan 0.000 0.444 337 F N 2.041 122.118 119.950 0.213 0.000 2.403 337 F HA 0.640 5.245 4.527 0.130 0.000 0.320 337 F C 0.535 176.464 175.800 0.214 0.000 1.176 337 F CA 0.434 58.486 58.000 0.086 0.000 1.206 337 F CB 0.823 39.797 39.000 -0.043 0.000 1.235 337 F HN 0.865 nan 8.300 nan 0.000 0.565 338 H N -2.452 116.729 119.070 0.185 0.000 2.935 338 H HA 0.414 5.048 4.556 0.130 0.000 0.297 338 H C -1.649 173.723 175.328 0.074 0.000 1.423 338 H CA -1.552 54.534 56.048 0.064 0.000 1.161 338 H CB 0.716 30.524 29.762 0.077 0.000 1.841 338 H HN 0.372 nan 8.280 nan 0.000 0.506 339 K N 0.029 120.528 120.400 0.166 0.000 2.295 339 K HA 0.228 4.626 4.320 0.131 0.000 0.270 339 K C 1.420 178.159 176.600 0.232 0.000 1.011 339 K CA 0.520 56.912 56.287 0.175 0.000 0.953 339 K CB 0.794 33.438 32.500 0.240 0.000 0.956 339 K HN 0.822 nan 8.250 nan 0.000 0.477 340 E N 2.370 122.649 120.200 0.132 0.000 2.114 340 E HA -0.303 4.126 4.350 0.131 0.000 0.199 340 E C 1.698 178.407 176.600 0.182 0.000 1.008 340 E CA 2.232 58.702 56.400 0.117 0.000 0.810 340 E CB -0.797 28.948 29.700 0.076 0.000 0.739 340 E HN 0.845 nan 8.360 nan 0.000 0.456 341 E N -1.506 118.813 120.200 0.198 0.000 2.333 341 E HA -0.096 4.333 4.350 0.131 0.000 0.198 341 E C 1.470 178.140 176.600 0.116 0.000 1.007 341 E CA 1.004 57.498 56.400 0.157 0.000 0.845 341 E CB -0.320 29.469 29.700 0.147 0.000 0.766 341 E HN 0.589 nan 8.360 nan 0.000 0.507 342 F N 1.216 121.271 119.950 0.176 0.000 2.776 342 F HA 0.197 4.803 4.527 0.132 0.000 0.300 342 F C 1.207 177.167 175.800 0.266 0.000 1.116 342 F CA -0.195 57.899 58.000 0.158 0.000 1.375 342 F CB 0.119 39.109 39.000 -0.016 0.000 1.109 342 F HN -0.146 nan 8.300 nan 0.000 0.585 343 R N 2.876 123.636 120.500 0.434 0.000 2.488 343 R HA -0.004 4.415 4.340 0.131 0.000 0.317 343 R C -2.392 174.062 176.300 0.258 0.000 0.941 343 R CA -1.267 55.050 56.100 0.361 0.000 1.076 343 R CB -0.102 30.333 30.300 0.225 0.000 0.917 343 R HN -0.082 nan 8.270 nan 0.000 0.407 344 P HA -0.094 nan 4.420 nan 0.000 0.263 344 P C -0.086 177.307 177.300 0.156 0.000 1.175 344 P CA 0.168 63.388 63.100 0.200 0.000 0.761 344 P CB 0.474 32.287 31.700 0.189 0.000 0.794 345 N N 2.052 120.837 118.700 0.142 0.000 2.396 345 N HA -0.039 4.780 4.740 0.131 0.000 0.180 345 N C 0.112 175.679 175.510 0.096 0.000 1.028 345 N CA 0.591 53.699 53.050 0.096 0.000 0.893 345 N CB 0.026 38.548 38.487 0.059 0.000 0.967 345 N HN 0.392 nan 8.380 nan 0.000 0.440 346 A N 0.282 123.179 122.820 0.127 0.000 2.606 346 A HA 0.623 5.021 4.320 0.131 0.000 0.293 346 A C -2.816 174.834 177.584 0.111 0.000 1.082 346 A CA -1.235 50.877 52.037 0.124 0.000 0.685 346 A CB 1.434 20.536 19.000 0.169 0.000 1.284 346 A HN 0.078 nan 8.150 nan 0.000 0.408 347 P HA 0.350 nan 4.420 nan 0.000 0.277 347 P C -0.459 176.841 177.300 -0.000 0.000 1.276 347 P CA 0.330 63.387 63.100 -0.072 0.000 0.788 347 P CB 0.052 31.603 31.700 -0.249 0.000 1.114 348 Y N -2.850 117.426 120.300 -0.041 0.000 4.604 348 Y HA -0.270 4.359 4.550 0.131 0.000 0.230 348 Y C 1.804 177.694 175.900 -0.017 0.000 1.066 348 Y CA 0.750 58.740 58.100 -0.183 0.000 1.990 348 Y CB -1.820 36.486 38.460 -0.257 0.000 1.619 348 Y HN 0.363 nan 8.280 nan 0.000 0.649 349 R N -0.279 120.323 120.500 0.170 0.000 2.119 349 R HA 0.244 4.663 4.340 0.131 0.000 0.202 349 R C 0.208 176.629 176.300 0.203 0.000 1.114 349 R CA 0.303 56.509 56.100 0.176 0.000 1.089 349 R CB 0.533 30.941 30.300 0.180 0.000 1.000 349 R HN -0.010 nan 8.270 nan 0.000 0.487 350 I N 1.906 122.604 120.570 0.212 0.000 2.306 350 I HA 0.306 4.555 4.170 0.131 0.000 0.288 350 I C -0.758 175.523 176.117 0.274 0.000 1.036 350 I CA -0.194 61.240 61.300 0.222 0.000 1.221 350 I CB 0.347 38.475 38.000 0.213 0.000 1.385 350 I HN 0.051 nan 8.210 nan 0.000 0.472 351 F N 6.580 126.565 119.950 0.058 0.000 2.746 351 F HA 0.455 5.061 4.527 0.131 0.000 0.311 351 F C -1.363 174.458 175.800 0.035 0.000 1.135 351 F CA -0.635 57.383 58.000 0.029 0.000 0.954 351 F CB 1.506 40.526 39.000 0.033 0.000 1.276 351 F HN 0.625 nan 8.300 nan 0.000 0.440 352 N N 0.160 118.625 118.700 -0.391 0.000 3.179 352 N HA 0.323 5.141 4.740 0.131 0.000 0.250 352 N C -0.636 174.587 175.510 -0.478 0.000 1.507 352 N CA -0.152 52.782 53.050 -0.193 0.000 0.883 352 N CB 1.075 39.513 38.487 -0.082 0.000 1.435 352 N HN 0.339 nan 8.380 nan 0.000 0.532 353 T N -0.940 113.440 114.554 -0.291 0.000 2.614 353 T HA -0.072 4.357 4.350 0.131 0.000 0.263 353 T C 0.382 174.880 174.700 -0.337 0.000 1.055 353 T CA 1.673 63.543 62.100 -0.384 0.000 1.162 353 T CB -0.275 68.180 68.868 -0.689 0.000 0.863 353 T HN 0.495 nan 8.240 nan 0.000 0.414 354 W N 0.392 121.603 121.300 -0.148 0.000 2.762 354 W HA 0.469 5.207 4.660 0.130 0.000 0.265 354 W C 0.737 177.155 176.519 -0.168 0.000 1.263 354 W CA -0.556 56.708 57.345 -0.134 0.000 1.411 354 W CB -1.016 28.398 29.460 -0.077 0.000 1.065 354 W HN 0.148 nan 8.180 nan 0.000 0.609 355 L N 0.850 122.085 121.223 0.020 0.000 3.829 355 L HA -0.263 4.155 4.340 0.131 0.000 0.440 355 L C 0.887 177.767 176.870 0.016 0.000 1.192 355 L CA 1.171 55.978 54.840 -0.054 0.000 0.848 355 L CB -1.705 40.243 42.059 -0.184 0.000 1.744 355 L HN 0.256 nan 8.230 nan 0.000 0.920 356 G N -0.967 107.874 108.800 0.067 0.000 2.378 356 G HA2 0.114 4.152 3.960 0.131 0.000 0.198 356 G HA3 0.114 4.152 3.960 0.131 0.000 0.198 356 G C -1.203 173.717 174.900 0.033 0.000 1.223 356 G CA -0.019 45.116 45.100 0.059 0.000 1.088 356 G HN 0.402 nan 8.290 nan 0.000 0.530 357 D N -0.514 119.897 120.400 0.018 0.000 2.301 357 D HA 0.446 5.164 4.640 0.131 0.000 0.203 357 D C -1.950 174.332 176.300 -0.030 0.000 1.300 357 D CA -0.770 53.198 54.000 -0.053 0.000 0.899 357 D CB 1.569 42.300 40.800 -0.114 0.000 1.597 357 D HN 0.058 nan 8.370 nan 0.000 0.538 358 P HA -0.160 nan 4.420 nan 0.000 0.218 358 P C 1.479 178.702 177.300 -0.129 0.000 1.146 358 P CA 1.482 64.575 63.100 -0.012 0.000 0.813 358 P CB 0.242 31.937 31.700 -0.009 0.000 0.778 359 S N -0.612 114.964 115.700 -0.207 0.000 2.370 359 S HA -0.191 4.357 4.470 0.131 0.000 0.226 359 S C 1.890 176.388 174.600 -0.170 0.000 1.033 359 S CA 1.164 59.155 58.200 -0.349 0.000 1.011 359 S CB -0.867 62.147 63.200 -0.311 0.000 0.852 359 S HN -0.022 nan 8.310 nan 0.000 0.457 360 K N 2.172 122.527 120.400 -0.075 0.000 2.057 360 K HA 0.107 4.506 4.320 0.131 0.000 0.206 360 K C 1.932 178.516 176.600 -0.027 0.000 1.050 360 K CA 1.280 57.554 56.287 -0.022 0.000 0.935 360 K CB -1.171 31.331 32.500 0.003 0.000 0.715 360 K HN 0.438 nan 8.250 nan 0.000 0.439 361 N N 1.203 119.881 118.700 -0.036 0.000 2.166 361 N HA -0.149 4.669 4.740 0.131 0.000 0.186 361 N C 1.686 177.155 175.510 -0.068 0.000 1.019 361 N CA 0.620 53.642 53.050 -0.048 0.000 0.856 361 N CB -0.433 38.021 38.487 -0.055 0.000 0.993 361 N HN 0.055 nan 8.380 nan 0.000 0.426 362 L N 0.968 122.136 121.223 -0.093 0.000 1.989 362 L HA -0.087 4.331 4.340 0.131 0.000 0.211 362 L C 1.907 178.747 176.870 -0.051 0.000 1.071 362 L CA 1.486 56.267 54.840 -0.097 0.000 0.749 362 L CB -0.653 41.298 42.059 -0.180 0.000 0.890 362 L HN 0.130 nan 8.230 nan 0.000 0.431 363 L N -1.378 119.829 121.223 -0.027 0.000 2.017 363 L HA -0.205 4.214 4.340 0.131 0.000 0.208 363 L C 2.535 179.392 176.870 -0.022 0.000 1.073 363 L CA 1.193 56.036 54.840 0.005 0.000 0.745 363 L CB -0.845 41.237 42.059 0.039 0.000 0.894 363 L HN 0.373 nan 8.230 nan 0.000 0.432 364 L N 0.604 121.813 121.223 -0.025 0.000 2.012 364 L HA -0.196 4.222 4.340 0.131 0.000 0.210 364 L C 2.670 179.513 176.870 -0.045 0.000 1.073 364 L CA 2.078 56.901 54.840 -0.028 0.000 0.748 364 L CB -0.749 41.299 42.059 -0.018 0.000 0.891 364 L HN 0.159 nan 8.230 nan 0.000 0.431 365 A N -0.825 121.961 122.820 -0.056 0.000 1.948 365 A HA -0.288 4.111 4.320 0.131 0.000 0.220 365 A C 2.257 179.803 177.584 -0.063 0.000 1.177 365 A CA 1.973 53.970 52.037 -0.067 0.000 0.636 365 A CB -0.741 18.218 19.000 -0.070 0.000 0.815 365 A HN 0.618 nan 8.150 nan 0.000 0.449 366 E N -0.282 119.883 120.200 -0.058 0.000 2.072 366 E HA -0.071 4.358 4.350 0.131 0.000 0.190 366 E C 1.822 178.365 176.600 -0.095 0.000 0.982 366 E CA 1.286 57.646 56.400 -0.068 0.000 0.803 366 E CB -0.434 29.231 29.700 -0.058 0.000 0.755 366 E HN 0.206 nan 8.360 nan 0.000 0.453 367 V N 1.345 121.202 119.914 -0.094 0.000 2.282 367 V HA -0.303 3.896 4.120 0.131 0.000 0.249 367 V C 2.418 178.473 176.094 -0.065 0.000 1.057 367 V CA 1.901 64.139 62.300 -0.104 0.000 1.032 367 V CB -0.499 31.281 31.823 -0.071 0.000 0.645 367 V HN 0.379 nan 8.190 nan 0.000 0.447 368 I N 0.261 120.807 120.570 -0.040 0.000 2.208 368 I HA -0.293 3.956 4.170 0.131 0.000 0.245 368 I C 2.487 178.574 176.117 -0.051 0.000 1.097 368 I CA 2.084 63.367 61.300 -0.028 0.000 1.363 368 I CB -1.012 36.937 38.000 -0.085 0.000 1.051 368 I HN 0.545 nan 8.210 nan 0.000 0.413 369 N N 1.468 120.129 118.700 -0.064 0.000 2.069 369 N HA -0.198 4.620 4.740 0.131 0.000 0.191 369 N C 1.945 177.426 175.510 -0.048 0.000 1.031 369 N CA 1.305 54.320 53.050 -0.058 0.000 0.852 369 N CB 0.169 38.623 38.487 -0.055 0.000 1.018 369 N HN 0.132 nan 8.380 nan 0.000 0.423 370 I N 2.000 122.532 120.570 -0.065 0.000 2.163 370 I HA -0.260 3.989 4.170 0.131 0.000 0.243 370 I C 2.433 178.535 176.117 -0.024 0.000 1.085 370 I CA 0.965 62.230 61.300 -0.057 0.000 1.347 370 I CB -1.111 36.803 38.000 -0.142 0.000 1.044 370 I HN 0.222 nan 8.210 nan 0.000 0.408 371 I N 0.431 120.986 120.570 -0.024 0.000 2.248 371 I HA -0.339 3.910 4.170 0.131 0.000 0.248 371 I C 2.449 178.568 176.117 0.003 0.000 1.107 371 I CA 1.520 62.821 61.300 0.002 0.000 1.373 371 I CB -0.283 37.741 38.000 0.040 0.000 1.055 371 I HN 0.190 nan 8.210 nan 0.000 0.418 372 K N 0.503 120.895 120.400 -0.013 0.000 2.021 372 K HA -0.051 4.347 4.320 0.131 0.000 0.205 372 K C 2.582 179.173 176.600 -0.015 0.000 1.047 372 K CA 1.560 57.834 56.287 -0.022 0.000 0.943 372 K CB -0.511 31.962 32.500 -0.046 0.000 0.725 372 K HN 0.168 nan 8.250 nan 0.000 0.439 373 R N 1.618 122.110 120.500 -0.013 0.000 2.105 373 R HA -0.094 4.325 4.340 0.131 0.000 0.239 373 R C 1.731 178.036 176.300 0.008 0.000 1.135 373 R CA 1.905 58.002 56.100 -0.004 0.000 0.967 373 R CB -1.071 29.228 30.300 -0.002 0.000 0.861 373 R HN 0.184 nan 8.270 nan 0.000 0.442 374 E N -0.020 120.190 120.200 0.016 0.000 2.465 374 E HA 0.041 4.469 4.350 0.131 0.000 0.191 374 E C -0.389 176.227 176.600 0.027 0.000 1.053 374 E CA 0.350 56.769 56.400 0.030 0.000 0.869 374 E CB 0.025 29.755 29.700 0.051 0.000 0.977 374 E HN 0.599 nan 8.360 nan 0.000 0.483 375 D N 0.237 120.646 120.400 0.015 0.000 2.708 375 D HA -0.205 4.513 4.640 0.131 0.000 0.236 375 D C 0.635 176.947 176.300 0.020 0.000 1.146 375 D CA 0.229 54.236 54.000 0.012 0.000 0.662 375 D CB -1.228 39.580 40.800 0.012 0.000 1.059 375 D HN 0.237 nan 8.370 nan 0.000 0.428 376 L N -0.386 120.847 121.223 0.017 0.000 2.217 376 L HA -0.091 4.327 4.340 0.131 0.000 0.211 376 L C 2.499 179.372 176.870 0.005 0.000 1.107 376 L CA 0.504 55.354 54.840 0.018 0.000 0.783 376 L CB -0.316 41.748 42.059 0.008 0.000 0.919 376 L HN 0.346 nan 8.230 nan 0.000 0.442 377 L N -0.995 120.223 121.223 -0.009 0.000 2.017 377 L HA -0.197 4.222 4.340 0.131 0.000 0.208 377 L C 2.731 179.604 176.870 0.006 0.000 1.073 377 L CA 1.172 55.997 54.840 -0.026 0.000 0.745 377 L CB -0.602 41.436 42.059 -0.035 0.000 0.894 377 L HN 0.174 nan 8.230 nan 0.000 0.432 378 S N -0.020 115.691 115.700 0.018 0.000 2.368 378 S HA -0.203 4.346 4.470 0.131 0.000 0.225 378 S C 1.736 176.384 174.600 0.080 0.000 1.030 378 S CA 1.774 59.998 58.200 0.041 0.000 0.999 378 S CB -0.398 62.818 63.200 0.028 0.000 0.844 378 S HN 0.443 nan 8.310 nan 0.000 0.459 379 N N 1.733 120.479 118.700 0.076 0.000 2.104 379 N HA -0.115 4.704 4.740 0.131 0.000 0.190 379 N C 1.618 177.194 175.510 0.111 0.000 1.024 379 N CA 1.590 54.707 53.050 0.112 0.000 0.853 379 N CB -0.447 38.092 38.487 0.086 0.000 1.008 379 N HN 0.328 nan 8.380 nan 0.000 0.424 380 A N 0.408 123.277 122.820 0.082 0.000 1.883 380 A HA -0.036 4.362 4.320 0.131 0.000 0.217 380 A C 2.412 180.051 177.584 0.091 0.000 1.186 380 A CA 2.150 54.238 52.037 0.085 0.000 0.624 380 A CB -1.497 17.528 19.000 0.041 0.000 0.822 380 A HN 0.484 nan 8.150 nan 0.000 0.444 381 A N -0.823 122.052 122.820 0.092 0.000 1.892 381 A HA -0.245 4.153 4.320 0.131 0.000 0.218 381 A C 2.100 179.754 177.584 0.117 0.000 1.188 381 A CA 2.448 54.548 52.037 0.105 0.000 0.631 381 A CB -0.943 18.121 19.000 0.107 0.000 0.822 381 A HN 0.823 nan 8.150 nan 0.000 0.447 382 H N -0.140 118.954 119.070 0.040 0.000 2.299 382 H HA 0.137 4.772 4.556 0.133 0.000 0.302 382 H C 2.139 177.478 175.328 0.018 0.000 1.078 382 H CA 2.028 58.092 56.048 0.027 0.000 1.323 382 H CB -0.575 29.197 29.762 0.017 0.000 1.381 382 H HN 0.339 nan 8.280 nan 0.000 0.498 383 A N 0.190 122.856 122.820 -0.256 0.000 2.019 383 A HA -0.031 4.367 4.320 0.131 0.000 0.219 383 A C 2.650 180.181 177.584 -0.089 0.000 1.164 383 A CA 1.436 53.289 52.037 -0.306 0.000 0.644 383 A CB -1.369 17.529 19.000 -0.170 0.000 0.805 383 A HN 0.638 nan 8.150 nan 0.000 0.449 384 G N -0.178 108.626 108.800 0.007 0.000 2.433 384 G HA2 -0.235 3.803 3.960 0.131 0.000 0.216 384 G HA3 -0.235 3.803 3.960 0.131 0.000 0.216 384 G C 1.661 176.544 174.900 -0.029 0.000 1.186 384 G CA 1.076 46.192 45.100 0.026 0.000 0.779 384 G HN 0.546 nan 8.290 nan 0.000 0.543 385 K N -0.157 120.225 120.400 -0.030 0.000 2.020 385 K HA -0.109 4.290 4.320 0.131 0.000 0.212 385 K C 2.614 179.175 176.600 -0.065 0.000 1.050 385 K CA 1.440 57.715 56.287 -0.021 0.000 0.929 385 K CB -0.504 32.015 32.500 0.031 0.000 0.714 385 K HN 0.192 nan 8.250 nan 0.000 0.443 386 V N 1.625 121.443 119.914 -0.160 0.000 2.282 386 V HA -0.274 3.924 4.120 0.131 0.000 0.249 386 V C 2.238 178.241 176.094 -0.152 0.000 1.057 386 V CA 1.772 63.959 62.300 -0.187 0.000 1.032 386 V CB -0.458 31.153 31.823 -0.353 0.000 0.645 386 V HN 0.297 nan 8.190 nan 0.000 0.447 387 L N -0.312 120.834 121.223 -0.129 0.000 1.989 387 L HA -0.171 4.247 4.340 0.131 0.000 0.211 387 L C 2.218 179.025 176.870 -0.105 0.000 1.071 387 L CA 2.119 56.902 54.840 -0.095 0.000 0.749 387 L CB -0.742 41.263 42.059 -0.090 0.000 0.890 387 L HN 0.299 nan 8.230 nan 0.000 0.431 388 L N -1.162 120.006 121.223 -0.091 0.000 2.131 388 L HA -0.159 4.259 4.340 0.131 0.000 0.210 388 L C 2.262 179.118 176.870 -0.023 0.000 1.092 388 L CA 2.155 56.958 54.840 -0.061 0.000 0.759 388 L CB -0.768 41.273 42.059 -0.031 0.000 0.903 388 L HN 0.350 nan 8.230 nan 0.000 0.435 389 T N -0.835 113.710 114.554 -0.016 0.000 2.701 389 T HA -0.086 4.342 4.350 0.131 0.000 0.263 389 T C 1.674 176.385 174.700 0.019 0.000 1.040 389 T CA 1.248 63.354 62.100 0.010 0.000 1.147 389 T CB -0.731 68.148 68.868 0.018 0.000 0.865 389 T HN 0.580 nan 8.240 nan 0.000 0.426 390 G N 1.390 110.197 108.800 0.012 0.000 2.446 390 G HA2 -0.172 3.867 3.960 0.131 0.000 0.217 390 G HA3 -0.172 3.867 3.960 0.131 0.000 0.217 390 G C 1.523 176.443 174.900 0.032 0.000 1.168 390 G CA 0.664 45.784 45.100 0.034 0.000 0.771 390 G HN 0.435 nan 8.290 nan 0.000 0.551 391 L N -0.134 121.098 121.223 0.014 0.000 1.989 391 L HA -0.102 4.317 4.340 0.131 0.000 0.211 391 L C 2.971 179.841 176.870 -0.000 0.000 1.071 391 L CA 0.869 55.709 54.840 0.001 0.000 0.749 391 L CB -0.491 41.567 42.059 -0.002 0.000 0.890 391 L HN 0.191 nan 8.230 nan 0.000 0.431 392 L N -0.332 120.899 121.223 0.014 0.000 2.042 392 L HA -0.284 4.134 4.340 0.131 0.000 0.210 392 L C 2.290 179.181 176.870 0.035 0.000 1.076 392 L CA 1.647 56.502 54.840 0.026 0.000 0.749 392 L CB -0.605 41.474 42.059 0.034 0.000 0.893 392 L HN 0.370 nan 8.230 nan 0.000 0.432 393 D N 0.193 120.617 120.400 0.040 0.000 2.097 393 D HA -0.195 4.523 4.640 0.131 0.000 0.195 393 D C 2.268 178.611 176.300 0.070 0.000 0.989 393 D CA 1.298 55.328 54.000 0.050 0.000 0.827 393 D CB -0.045 40.788 40.800 0.055 0.000 0.966 393 D HN 0.203 nan 8.370 nan 0.000 0.456 394 L N -0.029 121.245 121.223 0.084 0.000 2.079 394 L HA -0.184 4.235 4.340 0.131 0.000 0.210 394 L C 2.754 179.720 176.870 0.160 0.000 1.081 394 L CA 1.323 56.256 54.840 0.154 0.000 0.752 394 L CB -0.666 41.446 42.059 0.089 0.000 0.896 394 L HN 0.263 nan 8.230 nan 0.000 0.433 395 Q N 0.077 119.913 119.800 0.061 0.000 2.135 395 Q HA -0.236 4.182 4.340 0.131 0.000 0.204 395 Q C 2.272 178.307 176.000 0.058 0.000 0.981 395 Q CA 1.837 57.670 55.803 0.051 0.000 0.856 395 Q CB -0.032 28.723 28.738 0.028 0.000 0.902 395 Q HN 0.533 nan 8.270 nan 0.000 0.425 396 A N 0.604 123.450 122.820 0.042 0.000 1.873 396 A HA -0.147 4.251 4.320 0.131 0.000 0.215 396 A C 2.012 179.576 177.584 -0.033 0.000 1.186 396 A CA 1.431 53.475 52.037 0.012 0.000 0.616 396 A CB -0.333 18.674 19.000 0.011 0.000 0.823 396 A HN 0.314 nan 8.150 nan 0.000 0.442 397 R N -2.430 118.045 120.500 -0.042 0.000 2.189 397 R HA 0.016 4.434 4.340 0.131 0.000 0.218 397 R C -0.433 175.562 176.300 -0.509 0.000 1.074 397 R CA 0.871 56.820 56.100 -0.251 0.000 0.991 397 R CB -0.074 30.093 30.300 -0.222 0.000 0.883 397 R HN 0.617 nan 8.270 nan 0.000 0.457 398 Y N -0.831 119.474 120.300 0.009 0.000 2.512 398 Y HA 0.247 4.872 4.550 0.125 0.000 0.326 398 Y C -1.871 174.011 175.900 -0.030 0.000 1.008 398 Y CA -2.078 56.033 58.100 0.018 0.000 1.139 398 Y CB 1.374 39.923 38.460 0.147 0.000 1.137 398 Y HN -0.033 nan 8.280 nan 0.000 0.630 399 P HA -0.227 nan 4.420 nan 0.000 0.222 399 P C 1.188 178.450 177.300 -0.064 0.000 1.147 399 P CA 1.385 64.485 63.100 -0.001 0.000 0.790 399 P CB 0.411 32.099 31.700 -0.021 0.000 0.780 400 Q N -0.675 118.995 119.800 -0.217 0.000 2.364 400 Q HA -0.092 4.326 4.340 0.131 0.000 0.207 400 Q C 1.377 177.078 176.000 -0.498 0.000 0.970 400 Q CA 1.376 56.922 55.803 -0.428 0.000 0.888 400 Q CB -0.955 27.378 28.738 -0.675 0.000 0.951 400 Q HN 0.345 nan 8.270 nan 0.000 0.469 401 F N -0.048 119.958 119.950 0.093 0.000 2.640 401 F HA 0.320 4.898 4.527 0.085 0.000 0.285 401 F C 0.725 176.563 175.800 0.064 0.000 1.031 401 F CA -0.724 57.303 58.000 0.045 0.000 1.240 401 F CB 0.771 39.738 39.000 -0.056 0.000 1.011 401 F HN -0.123 nan 8.300 nan 0.000 0.656 402 I N 1.434 122.134 120.570 0.216 0.000 2.404 402 I HA 0.408 4.657 4.170 0.131 0.000 0.293 402 I C -0.022 176.167 176.117 0.119 0.000 0.992 402 I CA -0.684 60.691 61.300 0.125 0.000 1.149 402 I CB 0.968 38.941 38.000 -0.045 0.000 1.315 402 I HN 0.046 nan 8.210 nan 0.000 0.446 403 S N 4.964 120.761 115.700 0.162 0.000 2.607 403 S HA 0.682 5.230 4.470 0.131 0.000 0.273 403 S C -0.246 174.410 174.600 0.094 0.000 1.148 403 S CA -0.953 57.316 58.200 0.115 0.000 0.833 403 S CB 2.302 65.566 63.200 0.106 0.000 1.130 403 S HN 0.649 nan 8.310 nan 0.000 0.470 404 R N -0.283 120.228 120.500 0.018 0.000 3.525 404 R HA -0.106 4.312 4.340 0.131 0.000 0.276 404 R C -0.558 175.531 176.300 -0.351 0.000 1.116 404 R CA 0.553 56.526 56.100 -0.212 0.000 0.745 404 R CB -2.517 27.693 30.300 -0.150 0.000 1.185 404 R HN 0.573 nan 8.270 nan 0.000 0.454 405 V N 1.949 121.778 119.914 -0.141 0.000 2.557 405 V HA 0.022 4.221 4.120 0.131 0.000 0.301 405 V C 1.140 177.095 176.094 -0.232 0.000 1.026 405 V CA 0.921 63.181 62.300 -0.066 0.000 1.137 405 V CB 0.307 32.135 31.823 0.008 0.000 0.917 405 V HN 0.386 nan 8.190 nan 0.000 0.484 406 R N 3.589 123.979 120.500 -0.184 0.000 2.752 406 R HA 0.886 5.304 4.340 0.131 0.000 0.271 406 R C -0.326 175.902 176.300 -0.121 0.000 1.026 406 R CA -0.463 55.487 56.100 -0.249 0.000 0.901 406 R CB 2.195 32.192 30.300 -0.505 0.000 1.243 406 R HN 1.009 nan 8.270 nan 0.000 0.463 407 G N 0.310 109.012 108.800 -0.162 0.000 2.336 407 G HA2 0.315 4.353 3.960 0.131 0.000 0.300 407 G HA3 0.315 4.353 3.960 0.131 0.000 0.300 407 G C -1.943 173.039 174.900 0.136 0.000 1.375 407 G CA -0.996 44.153 45.100 0.082 0.000 0.885 407 G HN 0.626 nan 8.290 nan 0.000 0.599 408 R N -0.207 120.440 120.500 0.245 0.000 2.522 408 R HA 0.577 4.995 4.340 0.131 0.000 0.283 408 R C 0.786 177.175 176.300 0.149 0.000 1.074 408 R CA 0.819 57.001 56.100 0.136 0.000 0.925 408 R CB 1.476 31.815 30.300 0.064 0.000 1.205 408 R HN 2.564 nan 8.270 nan 0.000 0.436 409 G N 1.344 110.211 108.800 0.111 0.000 2.566 409 G HA2 -0.413 3.625 3.960 0.131 0.000 0.280 409 G HA3 -0.413 3.625 3.960 0.131 0.000 0.280 409 G C 0.649 175.605 174.900 0.094 0.000 1.225 409 G CA 0.512 45.679 45.100 0.112 0.000 0.966 409 G HN 0.766 nan 8.290 nan 0.000 0.560 410 T N -2.339 112.265 114.554 0.083 0.000 3.129 410 T HA 0.355 4.783 4.350 0.131 0.000 0.251 410 T C 1.152 175.849 174.700 -0.005 0.000 1.117 410 T CA 1.016 63.112 62.100 -0.006 0.000 1.034 410 T CB -0.028 68.792 68.868 -0.080 0.000 0.968 410 T HN 0.668 nan 8.240 nan 0.000 0.526 411 F N 2.795 122.730 119.950 -0.025 0.000 2.662 411 F HA 0.364 4.969 4.527 0.131 0.000 0.365 411 F C 0.151 175.998 175.800 0.079 0.000 1.222 411 F CA -0.994 57.016 58.000 0.016 0.000 1.315 411 F CB -0.912 38.104 39.000 0.027 0.000 1.711 411 F HN 0.266 nan 8.300 nan 0.000 0.651 412 C N 0.781 120.120 119.300 0.065 0.000 2.423 412 C HA 0.893 5.431 4.460 0.131 0.000 0.378 412 C C 0.032 175.127 174.990 0.175 0.000 1.244 412 C CA -0.405 58.666 59.018 0.088 0.000 1.978 412 C CB 1.404 29.068 27.740 -0.126 0.000 2.252 412 C HN 0.717 nan 8.230 nan 0.000 0.526 413 S N -0.018 115.785 115.700 0.173 0.000 2.645 413 S HA 0.789 5.338 4.470 0.131 0.000 0.268 413 S C -1.216 173.467 174.600 0.139 0.000 1.110 413 S CA -0.761 57.498 58.200 0.100 0.000 0.823 413 S CB 0.778 63.971 63.200 -0.011 0.000 1.091 413 S HN 1.282 nan 8.310 nan 0.000 0.466 414 F N -0.808 119.169 119.950 0.045 0.000 2.685 414 F HA 0.906 5.465 4.527 0.053 0.000 0.315 414 F C -1.497 174.304 175.800 0.003 0.000 1.126 414 F CA -0.946 57.057 58.000 0.004 0.000 0.950 414 F CB 0.421 39.453 39.000 0.054 0.000 1.360 414 F HN 0.477 nan 8.300 nan 0.000 0.469 415 D N 0.427 120.969 120.400 0.237 0.000 2.198 415 D HA 0.561 5.280 4.640 0.131 0.000 0.247 415 D C -0.345 176.115 176.300 0.266 0.000 1.010 415 D CA -0.145 53.940 54.000 0.142 0.000 0.880 415 D CB 2.066 42.920 40.800 0.091 0.000 1.209 415 D HN 0.852 nan 8.370 nan 0.000 0.451 416 T N -2.029 112.631 114.554 0.178 0.000 2.940 416 T HA 0.519 4.947 4.350 0.131 0.000 0.288 416 T C -2.115 172.669 174.700 0.140 0.000 1.045 416 T CA -1.985 60.236 62.100 0.201 0.000 1.018 416 T CB 1.952 70.926 68.868 0.177 0.000 1.151 416 T HN -0.073 nan 8.240 nan 0.000 0.529 417 P HA 0.058 nan 4.420 nan 0.000 0.215 417 P C -0.134 177.223 177.300 0.095 0.000 1.153 417 P CA 1.337 64.508 63.100 0.119 0.000 0.853 417 P CB -0.054 31.728 31.700 0.138 0.000 0.788 418 D N -3.592 116.867 120.400 0.098 0.000 2.626 418 D HA 0.090 4.808 4.640 0.131 0.000 0.278 418 D C 0.613 176.948 176.300 0.057 0.000 1.211 418 D CA -0.871 53.172 54.000 0.071 0.000 0.903 418 D CB 0.059 40.902 40.800 0.071 0.000 1.408 418 D HN -0.133 nan 8.370 nan 0.000 0.454 419 E N -0.351 119.871 120.200 0.037 0.000 2.204 419 E HA -0.209 4.219 4.350 0.131 0.000 0.195 419 E C 1.413 178.029 176.600 0.026 0.000 0.990 419 E CA 1.575 57.986 56.400 0.018 0.000 0.821 419 E CB 0.099 29.805 29.700 0.010 0.000 0.750 419 E HN 0.452 nan 8.360 nan 0.000 0.477 420 S N 0.260 115.989 115.700 0.048 0.000 2.345 420 S HA -0.130 4.418 4.470 0.131 0.000 0.219 420 S C 2.037 176.690 174.600 0.088 0.000 1.031 420 S CA 0.901 59.136 58.200 0.059 0.000 0.984 420 S CB -0.525 62.714 63.200 0.065 0.000 0.874 420 S HN 0.303 nan 8.310 nan 0.000 0.451 421 I N 1.855 122.498 120.570 0.122 0.000 2.208 421 I HA -0.164 4.084 4.170 0.131 0.000 0.245 421 I C 3.156 179.297 176.117 0.040 0.000 1.097 421 I CA 1.384 62.773 61.300 0.148 0.000 1.363 421 I CB -0.408 37.698 38.000 0.176 0.000 1.051 421 I HN 0.280 nan 8.210 nan 0.000 0.413 422 R N 1.265 121.783 120.500 0.030 0.000 2.096 422 R HA -0.207 4.212 4.340 0.131 0.000 0.240 422 R C 1.902 178.180 176.300 -0.036 0.000 1.139 422 R CA 2.027 58.119 56.100 -0.014 0.000 0.952 422 R CB -0.687 29.592 30.300 -0.034 0.000 0.854 422 R HN 0.378 nan 8.270 nan 0.000 0.436 423 N N 0.388 119.077 118.700 -0.019 0.000 2.244 423 N HA -0.120 4.699 4.740 0.131 0.000 0.183 423 N C 1.768 177.276 175.510 -0.004 0.000 1.016 423 N CA 0.956 53.988 53.050 -0.031 0.000 0.866 423 N CB -0.260 38.215 38.487 -0.020 0.000 0.980 423 N HN 0.064 nan 8.380 nan 0.000 0.430 424 K N 0.859 121.289 120.400 0.049 0.000 2.057 424 K HA 0.129 4.528 4.320 0.131 0.000 0.206 424 K C 2.261 178.911 176.600 0.083 0.000 1.050 424 K CA 0.384 56.738 56.287 0.112 0.000 0.935 424 K CB -0.649 32.011 32.500 0.266 0.000 0.715 424 K HN 0.219 nan 8.250 nan 0.000 0.439 425 L N 0.081 121.295 121.223 -0.014 0.000 2.046 425 L HA -0.101 4.317 4.340 0.131 0.000 0.208 425 L C 2.448 179.363 176.870 0.075 0.000 1.077 425 L CA 1.544 56.355 54.840 -0.048 0.000 0.747 425 L CB -0.487 41.539 42.059 -0.054 0.000 0.896 425 L HN 0.244 nan 8.230 nan 0.000 0.432 426 I N -1.136 119.440 120.570 0.010 0.000 2.226 426 I HA -0.295 3.953 4.170 0.131 0.000 0.245 426 I C 2.831 178.932 176.117 -0.027 0.000 1.100 426 I CA 1.269 62.542 61.300 -0.045 0.000 1.374 426 I CB -0.312 37.601 38.000 -0.146 0.000 1.057 426 I HN 0.216 nan 8.210 nan 0.000 0.413 427 S N 1.090 116.777 115.700 -0.022 0.000 2.356 427 S HA -0.142 4.407 4.470 0.131 0.000 0.223 427 S C 2.078 176.684 174.600 0.010 0.000 1.032 427 S CA 1.167 59.357 58.200 -0.017 0.000 1.005 427 S CB -0.111 63.084 63.200 -0.007 0.000 0.867 427 S HN 0.229 nan 8.310 nan 0.000 0.449 428 I N 2.019 122.613 120.570 0.040 0.000 2.163 428 I HA -0.169 4.080 4.170 0.131 0.000 0.243 428 I C 2.831 178.981 176.117 0.055 0.000 1.085 428 I CA 1.571 62.898 61.300 0.045 0.000 1.347 428 I CB -1.868 36.167 38.000 0.058 0.000 1.044 428 I HN 0.365 nan 8.210 nan 0.000 0.408 429 A N 0.687 123.568 122.820 0.102 0.000 1.933 429 A HA -0.221 4.177 4.320 0.131 0.000 0.218 429 A C 2.556 180.196 177.584 0.093 0.000 1.175 429 A CA 1.485 53.621 52.037 0.165 0.000 0.628 429 A CB -0.663 18.499 19.000 0.270 0.000 0.814 429 A HN 0.324 nan 8.150 nan 0.000 0.444 430 R N -0.144 120.379 120.500 0.038 0.000 2.073 430 R HA -0.147 4.272 4.340 0.131 0.000 0.234 430 R C 1.462 177.743 176.300 -0.032 0.000 1.134 430 R CA 1.700 57.797 56.100 -0.005 0.000 0.952 430 R CB -0.362 29.921 30.300 -0.029 0.000 0.850 430 R HN 0.517 nan 8.270 nan 0.000 0.433 431 N N 0.677 119.361 118.700 -0.026 0.000 2.364 431 N HA -0.112 4.706 4.740 0.131 0.000 0.183 431 N C 1.091 176.594 175.510 -0.010 0.000 1.022 431 N CA 0.867 53.896 53.050 -0.034 0.000 0.883 431 N CB 0.038 38.509 38.487 -0.025 0.000 0.965 431 N HN 0.126 nan 8.380 nan 0.000 0.438 432 K N -0.363 120.050 120.400 0.022 0.000 2.393 432 K HA 0.159 4.557 4.320 0.131 0.000 0.193 432 K C 0.886 177.525 176.600 0.066 0.000 1.026 432 K CA 0.220 56.532 56.287 0.043 0.000 1.064 432 K CB 0.441 32.978 32.500 0.063 0.000 0.833 432 K HN 0.267 nan 8.250 nan 0.000 0.521 433 G N 0.480 109.315 108.800 0.059 0.000 2.143 433 G HA2 -0.172 3.866 3.960 0.131 0.000 0.175 433 G HA3 -0.172 3.866 3.960 0.131 0.000 0.175 433 G C -0.321 174.652 174.900 0.121 0.000 1.004 433 G CA -0.174 44.973 45.100 0.079 0.000 0.671 433 G HN 0.045 nan 8.290 nan 0.000 0.512 434 V N 1.525 121.512 119.914 0.122 0.000 2.588 434 V HA 0.702 4.900 4.120 0.131 0.000 0.304 434 V C 0.287 176.418 176.094 0.062 0.000 1.042 434 V CA -0.645 61.735 62.300 0.133 0.000 0.877 434 V CB 1.853 33.832 31.823 0.261 0.000 0.996 434 V HN 0.319 nan 8.190 nan 0.000 0.425 435 M N 6.023 125.638 119.600 0.025 0.000 2.129 435 M HA 0.603 5.161 4.480 0.131 0.000 0.348 435 M C -1.001 175.205 176.300 -0.156 0.000 1.116 435 M CA -0.136 55.162 55.300 -0.003 0.000 1.022 435 M CB 1.145 33.815 32.600 0.117 0.000 1.599 435 M HN 0.408 nan 8.290 nan 0.000 0.449 436 L N 1.429 122.479 121.223 -0.288 0.000 2.303 436 L HA 0.951 5.369 4.340 0.131 0.000 0.266 436 L C 0.434 176.873 176.870 -0.718 0.000 1.011 436 L CA -0.978 53.526 54.840 -0.560 0.000 0.818 436 L CB 1.975 43.657 42.059 -0.628 0.000 1.326 436 L HN 0.746 nan 8.230 nan 0.000 0.435 437 G N -0.817 107.427 108.800 -0.928 0.000 2.454 437 G HA2 0.667 4.706 3.960 0.131 0.000 0.329 437 G HA3 0.667 4.706 3.960 0.131 0.000 0.329 437 G C -0.841 173.639 174.900 -0.700 0.000 1.177 437 G CA -0.518 43.848 45.100 -1.223 0.000 0.951 437 G HN 0.751 nan 8.290 nan 0.000 0.485 438 G N -1.723 106.769 108.800 -0.514 0.000 2.489 438 G HA2 0.670 4.708 3.960 0.131 0.000 0.327 438 G HA3 0.670 4.708 3.960 0.131 0.000 0.327 438 G C -0.442 174.323 174.900 -0.224 0.000 1.189 438 G CA -0.148 44.750 45.100 -0.336 0.000 0.962 438 G HN 1.589 nan 8.290 nan 0.000 0.486 439 C N -1.547 117.646 119.300 -0.179 0.000 3.285 439 C HA 0.970 5.508 4.460 0.131 0.000 0.325 439 C C 0.968 175.906 174.990 -0.085 0.000 1.304 439 C CA 0.069 59.019 59.018 -0.112 0.000 1.319 439 C CB 1.088 28.765 27.740 -0.104 0.000 1.640 439 C HN 2.586 nan 8.230 nan 0.000 0.477 440 G N 1.757 110.525 108.800 -0.053 0.000 2.601 440 G HA2 -0.163 3.876 3.960 0.131 0.000 0.261 440 G HA3 -0.163 3.876 3.960 0.131 0.000 0.261 440 G C 0.169 175.045 174.900 -0.040 0.000 1.289 440 G CA 0.836 45.916 45.100 -0.033 0.000 0.920 440 G HN 1.025 nan 8.290 nan 0.000 0.571 441 D N 0.767 121.153 120.400 -0.024 0.000 2.091 441 D HA -0.041 4.678 4.640 0.131 0.000 0.199 441 D C 1.827 178.111 176.300 -0.026 0.000 0.980 441 D CA 1.701 55.689 54.000 -0.020 0.000 0.831 441 D CB -0.020 40.780 40.800 -0.001 0.000 0.987 441 D HN 0.724 nan 8.370 nan 0.000 0.460 442 K N 0.256 120.641 120.400 -0.024 0.000 2.706 442 K HA 0.342 4.741 4.320 0.131 0.000 0.203 442 K C -0.305 176.263 176.600 -0.053 0.000 1.102 442 K CA -0.334 55.941 56.287 -0.020 0.000 1.058 442 K CB 0.973 33.485 32.500 0.019 0.000 0.779 442 K HN -0.208 nan 8.250 nan 0.000 0.483 443 S N 1.355 116.991 115.700 -0.106 0.000 2.549 443 S HA 0.524 5.072 4.470 0.131 0.000 0.297 443 S C -0.206 174.193 174.600 -0.336 0.000 1.115 443 S CA -0.721 57.362 58.200 -0.194 0.000 1.059 443 S CB 1.370 64.484 63.200 -0.145 0.000 1.046 443 S HN 0.218 nan 8.310 nan 0.000 0.506 444 I N 2.967 123.173 120.570 -0.605 0.000 2.460 444 I HA 0.523 4.771 4.170 0.131 0.000 0.298 444 I C 0.251 175.904 176.117 -0.773 0.000 0.989 444 I CA -0.645 60.188 61.300 -0.779 0.000 1.173 444 I CB 1.274 38.646 38.000 -1.046 0.000 1.338 444 I HN 0.572 nan 8.210 nan 0.000 0.456 445 R N 4.996 125.073 120.500 -0.705 0.000 2.795 445 R HA 0.608 5.026 4.340 0.131 0.000 0.275 445 R C -2.152 173.700 176.300 -0.747 0.000 0.981 445 R CA -0.573 55.215 56.100 -0.521 0.000 0.917 445 R CB 1.762 31.855 30.300 -0.346 0.000 1.202 445 R HN 0.270 nan 8.270 nan 0.000 0.469 446 F N 1.235 120.936 119.950 -0.416 0.000 2.482 446 F HA 0.547 5.147 4.527 0.121 0.000 0.331 446 F C 0.360 175.882 175.800 -0.464 0.000 1.115 446 F CA -0.910 56.822 58.000 -0.446 0.000 0.955 446 F CB 1.928 40.640 39.000 -0.481 0.000 1.136 446 F HN 0.306 nan 8.300 nan 0.000 0.452 447 R N 2.669 123.022 120.500 -0.245 0.000 2.644 447 R HA 0.292 4.711 4.340 0.131 0.000 0.271 447 R C -3.070 173.066 176.300 -0.272 0.000 1.687 447 R CA -1.790 54.138 56.100 -0.287 0.000 1.655 447 R CB 0.820 30.960 30.300 -0.266 0.000 1.285 447 R HN 0.281 nan 8.270 nan 0.000 0.643 448 P HA 0.035 nan 4.420 nan 0.000 0.275 448 P C 0.549 177.704 177.300 -0.242 0.000 1.228 448 P CA 0.006 62.852 63.100 -0.423 0.000 0.786 448 P CB 0.692 31.811 31.700 -0.969 0.000 0.927 449 T N -0.046 114.401 114.554 -0.178 0.000 2.748 449 T HA 0.094 4.522 4.350 0.131 0.000 0.304 449 T C 1.229 175.898 174.700 -0.052 0.000 1.041 449 T CA -0.278 61.741 62.100 -0.136 0.000 1.033 449 T CB -0.177 68.593 68.868 -0.164 0.000 0.995 449 T HN 0.196 nan 8.240 nan 0.000 0.536 450 L N 1.562 122.755 121.223 -0.049 0.000 2.622 450 L HA 0.102 4.521 4.340 0.131 0.000 0.233 450 L C 1.875 178.776 176.870 0.051 0.000 1.156 450 L CA 0.053 54.890 54.840 -0.004 0.000 0.866 450 L CB -0.478 41.552 42.059 -0.049 0.000 0.980 450 L HN 0.744 nan 8.230 nan 0.000 0.448 451 V N -4.353 115.597 119.914 0.060 0.000 3.249 451 V HA 0.166 4.365 4.120 0.131 0.000 0.338 451 V C 0.273 176.435 176.094 0.113 0.000 1.363 451 V CA -0.585 61.771 62.300 0.094 0.000 1.205 451 V CB -0.979 30.902 31.823 0.098 0.000 1.164 451 V HN 0.142 nan 8.190 nan 0.000 0.458 452 F N 3.047 122.964 119.950 -0.055 0.000 2.420 452 F HA 0.714 5.321 4.527 0.133 0.000 0.352 452 F C 0.495 176.325 175.800 0.050 0.000 1.108 452 F CA -0.622 57.344 58.000 -0.057 0.000 1.162 452 F CB 0.528 39.453 39.000 -0.126 0.000 1.118 452 F HN 0.066 nan 8.300 nan 0.000 0.510 453 R N 3.684 123.942 120.500 -0.402 0.000 2.943 453 R HA 0.212 4.630 4.340 0.131 0.000 0.246 453 R C 0.654 176.457 176.300 -0.828 0.000 1.201 453 R CA -0.202 55.599 56.100 -0.498 0.000 1.056 453 R CB 0.473 30.543 30.300 -0.384 0.000 1.243 453 R HN 0.711 nan 8.270 nan 0.000 0.498 454 D N 0.176 120.280 120.400 -0.493 0.000 2.149 454 D HA -0.236 4.483 4.640 0.131 0.000 0.198 454 D C 1.536 177.623 176.300 -0.355 0.000 0.990 454 D CA 1.822 55.564 54.000 -0.431 0.000 0.839 454 D CB -0.606 40.068 40.800 -0.210 0.000 0.948 454 D HN 0.735 nan 8.370 nan 0.000 0.460 455 H N -0.485 118.470 119.070 -0.192 0.000 2.462 455 H HA -0.002 4.633 4.556 0.132 0.000 0.292 455 H C 1.307 176.555 175.328 -0.133 0.000 1.049 455 H CA 1.254 57.249 56.048 -0.087 0.000 1.334 455 H CB -0.782 28.902 29.762 -0.129 0.000 1.404 455 H HN 0.340 nan 8.280 nan 0.000 0.544 456 H N 1.130 119.860 119.070 -0.566 0.000 2.389 456 H HA 0.092 4.726 4.556 0.130 0.000 0.299 456 H C 2.550 177.811 175.328 -0.111 0.000 1.081 456 H CA 1.212 57.080 56.048 -0.300 0.000 1.345 456 H CB 0.198 29.652 29.762 -0.514 0.000 1.393 456 H HN 0.535 nan 8.280 nan 0.000 0.520 457 A N 0.676 123.326 122.820 -0.285 0.000 1.933 457 A HA -0.201 4.197 4.320 0.131 0.000 0.218 457 A C 1.674 179.299 177.584 0.067 0.000 1.175 457 A CA 1.521 53.574 52.037 0.027 0.000 0.628 457 A CB -0.359 18.526 19.000 -0.193 0.000 0.814 457 A HN 0.462 nan 8.150 nan 0.000 0.444 458 H N -0.746 118.373 119.070 0.082 0.000 2.462 458 H HA 0.098 4.733 4.556 0.131 0.000 0.292 458 H C 1.990 177.390 175.328 0.120 0.000 1.049 458 H CA 1.053 57.152 56.048 0.085 0.000 1.334 458 H CB -0.137 29.658 29.762 0.055 0.000 1.404 458 H HN 0.405 nan 8.280 nan 0.000 0.544 459 L N -0.264 121.130 121.223 0.286 0.000 2.109 459 L HA -0.156 4.262 4.340 0.131 0.000 0.207 459 L C 2.421 179.460 176.870 0.282 0.000 1.086 459 L CA 0.810 55.817 54.840 0.278 0.000 0.760 459 L CB -0.308 41.954 42.059 0.340 0.000 0.910 459 L HN 0.139 nan 8.230 nan 0.000 0.437 460 F N 0.475 120.551 119.950 0.209 0.000 2.128 460 F HA -0.163 4.436 4.527 0.119 0.000 0.295 460 F C 2.087 178.013 175.800 0.209 0.000 1.100 460 F CA 1.394 59.517 58.000 0.206 0.000 1.260 460 F CB -0.389 38.744 39.000 0.221 0.000 1.009 460 F HN -0.142 nan 8.300 nan 0.000 0.476 461 L N 0.593 121.649 121.223 -0.278 0.000 2.127 461 L HA -0.256 4.163 4.340 0.131 0.000 0.211 461 L C 2.192 178.952 176.870 -0.183 0.000 1.089 461 L CA 1.290 55.910 54.840 -0.365 0.000 0.757 461 L CB -0.833 41.216 42.059 -0.016 0.000 0.899 461 L HN 0.242 nan 8.230 nan 0.000 0.434 462 N N 0.036 118.709 118.700 -0.044 0.000 2.207 462 N HA -0.055 4.763 4.740 0.131 0.000 0.182 462 N C 1.940 177.440 175.510 -0.017 0.000 1.020 462 N CA 1.115 54.164 53.050 -0.001 0.000 0.858 462 N CB -0.082 38.436 38.487 0.051 0.000 0.991 462 N HN 0.275 nan 8.380 nan 0.000 0.427 463 I N 0.060 120.633 120.570 0.005 0.000 2.226 463 I HA -0.256 3.992 4.170 0.131 0.000 0.245 463 I C 1.900 178.017 176.117 -0.000 0.000 1.100 463 I CA 1.083 62.405 61.300 0.036 0.000 1.374 463 I CB -0.117 37.957 38.000 0.122 0.000 1.057 463 I HN -0.012 nan 8.210 nan 0.000 0.413 464 F N 0.030 119.811 119.950 -0.281 0.000 2.512 464 F HA -0.082 4.508 4.527 0.105 0.000 0.296 464 F C 2.620 178.245 175.800 -0.292 0.000 1.110 464 F CA 0.896 58.708 58.000 -0.313 0.000 1.446 464 F CB -0.132 38.507 39.000 -0.602 0.000 1.092 464 F HN -0.101 nan 8.300 nan 0.000 0.554 465 S N 0.157 115.747 115.700 -0.182 0.000 2.348 465 S HA -0.195 4.354 4.470 0.131 0.000 0.221 465 S C 1.741 176.217 174.600 -0.206 0.000 1.033 465 S CA 1.837 59.928 58.200 -0.182 0.000 1.010 465 S CB -0.402 62.772 63.200 -0.042 0.000 0.891 465 S HN 0.386 nan 8.310 nan 0.000 0.442 466 D N 1.179 121.503 120.400 -0.127 0.000 2.149 466 D HA -0.078 4.641 4.640 0.131 0.000 0.198 466 D C 1.837 178.045 176.300 -0.152 0.000 0.990 466 D CA 0.913 54.857 54.000 -0.093 0.000 0.839 466 D CB -0.408 40.364 40.800 -0.047 0.000 0.948 466 D HN 0.417 nan 8.370 nan 0.000 0.460 467 I N 0.371 120.797 120.570 -0.241 0.000 2.142 467 I HA -0.249 3.999 4.170 0.131 0.000 0.240 467 I C 2.383 178.266 176.117 -0.391 0.000 1.078 467 I CA 0.804 61.928 61.300 -0.293 0.000 1.343 467 I CB -0.132 37.630 38.000 -0.397 0.000 1.046 467 I HN -0.008 nan 8.210 nan 0.000 0.405 468 L N 0.217 121.037 121.223 -0.671 0.000 2.191 468 L HA -0.203 4.216 4.340 0.131 0.000 0.212 468 L C 2.735 179.330 176.870 -0.457 0.000 1.103 468 L CA 1.034 55.371 54.840 -0.839 0.000 0.769 468 L CB -0.626 40.640 42.059 -1.321 0.000 0.908 468 L HN 0.274 nan 8.230 nan 0.000 0.438 469 A N 1.200 123.885 122.820 -0.224 0.000 1.841 469 A HA -0.245 4.154 4.320 0.131 0.000 0.214 469 A C 1.698 179.337 177.584 0.091 0.000 1.195 469 A CA 1.882 53.974 52.037 0.093 0.000 0.611 469 A CB -0.716 18.342 19.000 0.097 0.000 0.835 469 A HN 0.595 nan 8.150 nan 0.000 0.443 470 D N -2.268 118.142 120.400 0.017 0.000 2.319 470 D HA 0.179 4.898 4.640 0.131 0.000 0.230 470 D C 0.429 176.729 176.300 -0.001 0.000 1.094 470 D CA -0.351 53.658 54.000 0.015 0.000 0.856 470 D CB -0.267 40.527 40.800 -0.010 0.000 0.915 470 D HN 0.341 nan 8.370 nan 0.000 0.517 471 F N 0.000 119.850 119.950 -0.167 0.000 2.286 471 F HA 0.000 4.619 4.527 0.154 0.000 0.279 471 F CA 0.000 57.860 58.000 -0.234 0.000 1.383 471 F CB 0.000 38.674 39.000 -0.543 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574