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_D 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 0.000 175.762 175.800 -0.062 0.000 0.967 11 F CA 0.000 57.932 58.000 -0.113 0.000 1.383 11 F CB 0.000 38.905 39.000 -0.159 0.000 1.145 12 D N 0.863 121.239 120.400 -0.041 0.000 2.878 12 D HA 0.540 5.180 4.640 0.001 0.000 0.211 12 D C -0.571 175.739 176.300 0.017 0.000 1.271 12 D CA -0.149 53.910 54.000 0.098 0.000 0.845 12 D CB 1.517 42.472 40.800 0.259 0.000 1.679 12 D HN 0.418 nan 8.370 nan 0.000 0.536 13 Y N 1.318 121.623 120.300 0.007 0.000 2.321 13 Y HA 0.260 4.811 4.550 0.001 0.000 0.353 13 Y C 2.137 177.900 175.900 -0.228 0.000 1.276 13 Y CA 1.181 59.137 58.100 -0.240 0.000 1.545 13 Y CB 0.468 38.608 38.460 -0.535 0.000 1.377 13 Y HN 0.640 nan 8.280 nan 0.000 0.650 14 D N -0.338 120.049 120.400 -0.022 0.000 2.213 14 D HA 0.382 5.022 4.640 0.001 0.000 0.205 14 D C 0.880 177.185 176.300 0.007 0.000 0.961 14 D CA 1.175 55.172 54.000 -0.005 0.000 0.853 14 D CB -0.133 40.664 40.800 -0.004 0.000 0.967 14 D HN 0.837 nan 8.370 nan 0.000 0.496 15 G N -1.245 107.471 108.800 -0.141 0.000 2.349 15 G HA2 0.483 4.443 3.960 0.001 0.000 0.294 15 G HA3 0.483 4.443 3.960 0.001 0.000 0.294 15 G C -3.253 171.609 174.900 -0.064 0.000 1.380 15 G CA -0.275 44.845 45.100 0.035 0.000 0.811 15 G HN 0.107 nan 8.290 nan 0.000 0.519 16 P HA 0.554 nan 4.420 nan 0.000 0.274 16 P C -0.213 177.102 177.300 0.026 0.000 1.231 16 P CA -0.080 63.122 63.100 0.170 0.000 0.790 16 P CB 1.129 32.968 31.700 0.231 0.000 0.951 17 L N 2.419 123.626 121.223 -0.026 0.000 2.555 17 L HA 0.550 4.891 4.340 0.001 0.000 0.264 17 L C -0.494 176.345 176.870 -0.052 0.000 0.972 17 L CA -0.875 53.938 54.840 -0.045 0.000 0.876 17 L CB 1.250 43.262 42.059 -0.078 0.000 1.216 17 L HN 0.201 nan 8.230 nan 0.000 0.415 18 M N 1.950 121.529 119.600 -0.034 0.000 2.188 18 M HA 0.482 4.962 4.480 0.001 0.000 0.357 18 M C 0.865 177.137 176.300 -0.047 0.000 1.204 18 M CA -0.209 55.063 55.300 -0.047 0.000 1.095 18 M CB 1.200 33.778 32.600 -0.038 0.000 1.604 18 M HN 0.742 nan 8.290 nan 0.000 0.464 19 K N 0.667 121.033 120.400 -0.057 0.000 2.244 19 K HA 0.092 4.412 4.320 0.001 0.000 0.200 19 K C 0.876 177.449 176.600 -0.045 0.000 1.052 19 K CA 0.747 57.006 56.287 -0.047 0.000 0.980 19 K CB 0.576 33.047 32.500 -0.049 0.000 0.838 19 K HN 0.857 nan 8.250 nan 0.000 0.481 20 T N -1.739 112.781 114.554 -0.056 0.000 2.804 20 T HA 0.249 4.599 4.350 0.001 0.000 0.290 20 T C -0.857 173.806 174.700 -0.062 0.000 1.099 20 T CA -0.974 61.095 62.100 -0.052 0.000 1.011 20 T CB 2.173 71.012 68.868 -0.048 0.000 1.291 20 T HN 0.040 nan 8.240 nan 0.000 0.523 21 E N 0.072 120.241 120.200 -0.051 0.000 2.383 21 E HA 0.472 4.822 4.350 0.001 0.000 0.264 21 E C -1.048 175.510 176.600 -0.069 0.000 1.050 21 E CA -0.661 55.708 56.400 -0.052 0.000 0.896 21 E CB 0.684 30.364 29.700 -0.033 0.000 0.982 21 E HN 0.504 nan 8.360 nan 0.000 0.424 22 V N 6.227 126.091 119.914 -0.084 0.000 2.448 22 V HA 0.360 4.481 4.120 0.001 0.000 0.295 22 V C -2.029 174.048 176.094 -0.027 0.000 1.025 22 V CA -1.631 60.596 62.300 -0.121 0.000 0.859 22 V CB 1.264 32.920 31.823 -0.279 0.000 0.988 22 V HN 0.753 nan 8.190 nan 0.000 0.431 23 P HA 0.283 nan 4.420 nan 0.000 0.275 23 P C 0.147 177.459 177.300 0.020 0.000 1.228 23 P CA 0.139 63.277 63.100 0.063 0.000 0.786 23 P CB 1.326 33.129 31.700 0.171 0.000 0.927 24 G N 2.160 110.962 108.800 0.004 0.000 2.557 24 G HA2 0.319 4.280 3.960 0.001 0.000 0.292 24 G HA3 0.319 4.280 3.960 0.001 0.000 0.292 24 G C -1.557 173.347 174.900 0.007 0.000 1.237 24 G CA -1.230 43.864 45.100 -0.010 0.000 0.978 24 G HN 0.286 nan 8.290 nan 0.000 0.498 25 P HA -0.118 nan 4.420 nan 0.000 0.216 25 P C 2.110 179.398 177.300 -0.020 0.000 1.153 25 P CA 2.045 65.138 63.100 -0.011 0.000 0.848 25 P CB 0.062 31.753 31.700 -0.016 0.000 0.787 26 R N 0.476 120.962 120.500 -0.024 0.000 2.096 26 R HA -0.040 4.300 4.340 0.001 0.000 0.235 26 R C 2.449 178.710 176.300 -0.065 0.000 1.127 26 R CA 2.185 58.259 56.100 -0.044 0.000 0.968 26 R CB -2.129 28.151 30.300 -0.032 0.000 0.861 26 R HN 0.237 nan 8.270 nan 0.000 0.440 27 S N -0.001 115.701 115.700 0.003 0.000 2.371 27 S HA -0.068 4.402 4.470 0.001 0.000 0.224 27 S C 2.170 176.789 174.600 0.033 0.000 1.029 27 S CA 1.108 59.352 58.200 0.073 0.000 0.978 27 S CB -0.160 63.178 63.200 0.231 0.000 0.833 27 S HN 0.650 nan 8.310 nan 0.000 0.466 28 R N 1.005 121.524 120.500 0.032 0.000 2.115 28 R HA 0.015 4.355 4.340 0.001 0.000 0.230 28 R C 2.277 178.562 176.300 -0.024 0.000 1.111 28 R CA 0.835 56.952 56.100 0.029 0.000 0.976 28 R CB -0.177 30.139 30.300 0.028 0.000 0.870 28 R HN 0.323 nan 8.270 nan 0.000 0.445 29 E N 1.235 121.396 120.200 -0.066 0.000 2.047 29 E HA -0.145 4.205 4.350 0.001 0.000 0.191 29 E C 2.090 178.592 176.600 -0.164 0.000 0.987 29 E CA 1.095 57.439 56.400 -0.092 0.000 0.799 29 E CB -0.039 29.607 29.700 -0.090 0.000 0.752 29 E HN 0.283 nan 8.360 nan 0.000 0.449 30 L N 0.003 121.030 121.223 -0.326 0.000 2.012 30 L HA -0.227 4.113 4.340 0.001 0.000 0.210 30 L C 2.787 179.408 176.870 -0.414 0.000 1.073 30 L CA 1.249 55.695 54.840 -0.657 0.000 0.748 30 L CB -0.387 40.712 42.059 -1.601 0.000 0.891 30 L HN 0.182 nan 8.230 nan 0.000 0.431 31 M N -0.838 118.691 119.600 -0.119 0.000 2.149 31 M HA -0.237 4.243 4.480 0.001 0.000 0.261 31 M C 2.578 178.930 176.300 0.086 0.000 1.064 31 M CA 1.591 57.005 55.300 0.190 0.000 1.102 31 M CB -0.373 32.361 32.600 0.223 0.000 1.369 31 M HN -0.008 nan 8.290 nan 0.000 0.408 32 K N 0.257 120.667 120.400 0.017 0.000 2.032 32 K HA -0.206 4.115 4.320 0.001 0.000 0.209 32 K C 1.828 178.435 176.600 0.011 0.000 1.048 32 K CA 2.005 58.299 56.287 0.012 0.000 0.927 32 K CB -0.516 31.978 32.500 -0.010 0.000 0.712 32 K HN 0.616 nan 8.250 nan 0.000 0.441 33 Q N -0.547 119.244 119.800 -0.015 0.000 2.016 33 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 33 Q C 2.276 178.297 176.000 0.035 0.000 0.978 33 Q CA 1.755 57.554 55.803 -0.006 0.000 0.833 33 Q CB -0.347 28.365 28.738 -0.042 0.000 0.895 33 Q HN 0.315 nan 8.270 nan 0.000 0.427 34 L N 1.426 122.696 121.223 0.079 0.000 2.079 34 L HA -0.187 4.153 4.340 0.001 0.000 0.210 34 L C 1.609 178.533 176.870 0.091 0.000 1.081 34 L CA 1.830 56.748 54.840 0.129 0.000 0.752 34 L CB -0.561 41.655 42.059 0.261 0.000 0.896 34 L HN 0.159 nan 8.230 nan 0.000 0.433 35 N N -1.261 117.488 118.700 0.082 0.000 2.609 35 N HA -0.133 4.608 4.740 0.001 0.000 0.190 35 N C 1.495 177.031 175.510 0.043 0.000 1.157 35 N CA 0.605 53.692 53.050 0.062 0.000 0.918 35 N CB -0.085 38.438 38.487 0.060 0.000 0.978 35 N HN 0.371 nan 8.380 nan 0.000 0.448 36 I N -0.215 120.378 120.570 0.038 0.000 2.333 36 I HA -0.071 4.099 4.170 0.001 0.000 0.246 36 I C 1.592 177.726 176.117 0.030 0.000 1.106 36 I CA 0.839 62.156 61.300 0.029 0.000 1.411 36 I CB -0.010 38.003 38.000 0.023 0.000 1.082 36 I HN 0.179 nan 8.210 nan 0.000 0.420 37 I N -0.436 120.155 120.570 0.035 0.000 2.617 37 I HA -0.091 4.079 4.170 0.001 0.000 0.256 37 I C 0.783 176.919 176.117 0.032 0.000 1.167 37 I CA 0.460 61.780 61.300 0.033 0.000 1.469 37 I CB -0.060 37.964 38.000 0.039 0.000 1.098 37 I HN 0.317 nan 8.210 nan 0.000 0.436 38 Q N -0.363 119.459 119.800 0.037 0.000 2.578 38 Q HA 0.227 4.567 4.340 0.001 0.000 0.284 38 Q C -0.979 175.044 176.000 0.037 0.000 0.960 38 Q CA -0.917 54.906 55.803 0.033 0.000 0.809 38 Q CB 0.787 29.544 28.738 0.031 0.000 1.462 38 Q HN -0.075 nan 8.270 nan 0.000 0.392 39 N N 0.494 119.213 118.700 0.032 0.000 2.423 39 N HA 0.113 4.854 4.740 0.001 0.000 0.275 39 N C -0.420 175.114 175.510 0.039 0.000 1.283 39 N CA 0.840 53.911 53.050 0.035 0.000 0.932 39 N CB 1.131 39.636 38.487 0.031 0.000 1.185 39 N HN 0.664 nan 8.380 nan 0.000 0.483 40 A N 3.655 126.505 122.820 0.051 0.000 2.423 40 A HA 0.127 4.447 4.320 0.001 0.000 0.246 40 A C 1.420 179.044 177.584 0.067 0.000 1.278 40 A CA -0.236 51.838 52.037 0.062 0.000 0.903 40 A CB -0.065 18.992 19.000 0.096 0.000 0.997 40 A HN 0.777 nan 8.150 nan 0.000 0.510 41 E N 0.125 120.360 120.200 0.059 0.000 2.204 41 E HA -0.126 4.224 4.350 0.001 0.000 0.195 41 E C 1.953 178.600 176.600 0.079 0.000 0.990 41 E CA 0.908 57.348 56.400 0.065 0.000 0.821 41 E CB -0.075 29.656 29.700 0.053 0.000 0.750 41 E HN 0.655 nan 8.360 nan 0.000 0.477 42 A N 1.125 123.988 122.820 0.071 0.000 2.167 42 A HA 0.014 4.334 4.320 0.001 0.000 0.214 42 A C 1.181 178.850 177.584 0.142 0.000 1.151 42 A CA 0.058 52.155 52.037 0.099 0.000 0.735 42 A CB 0.063 19.095 19.000 0.054 0.000 0.802 42 A HN 0.012 nan 8.150 nan 0.000 0.467 43 V N 2.015 121.977 119.914 0.079 0.000 2.458 43 V HA -0.041 4.079 4.120 0.001 0.000 0.287 43 V C 1.393 177.606 176.094 0.198 0.000 1.009 43 V CA 0.228 62.547 62.300 0.031 0.000 1.091 43 V CB -0.351 31.482 31.823 0.016 0.000 0.960 43 V HN 0.587 nan 8.190 nan 0.000 0.476 44 H N 5.487 124.498 119.070 -0.098 0.000 2.284 44 H HA 0.179 4.735 4.556 0.001 0.000 0.304 44 H C 0.321 175.763 175.328 0.190 0.000 1.069 44 H CA 1.646 57.693 56.048 -0.002 0.000 1.327 44 H CB -0.072 29.607 29.762 -0.139 0.000 1.387 44 H HN 0.690 nan 8.280 nan 0.000 0.498 45 F N -3.993 116.051 119.950 0.156 0.000 2.807 45 F HA 0.453 4.980 4.527 0.001 0.000 0.316 45 F C -1.494 174.349 175.800 0.071 0.000 1.162 45 F CA -1.817 56.272 58.000 0.148 0.000 0.910 45 F CB 0.723 39.792 39.000 0.114 0.000 1.314 45 F HN -0.286 nan 8.300 nan 0.000 0.454 46 F N 1.448 121.524 119.950 0.210 0.000 2.399 46 F HA 0.652 5.179 4.527 0.000 0.000 0.334 46 F C 0.270 176.126 175.800 0.093 0.000 1.097 46 F CA -0.641 57.408 58.000 0.082 0.000 1.076 46 F CB 1.367 40.405 39.000 0.064 0.000 1.162 46 F HN 0.653 nan 8.300 nan 0.000 0.495 47 C N 2.145 121.478 119.300 0.055 0.000 2.407 47 C HA 0.469 4.930 4.460 0.001 0.000 0.366 47 C C 0.039 174.921 174.990 -0.180 0.000 1.213 47 C CA -0.867 58.030 59.018 -0.202 0.000 2.011 47 C CB 1.614 28.848 27.740 -0.843 0.000 2.306 47 C HN 0.747 nan 8.230 nan 0.000 0.527 48 N N -0.245 118.285 118.700 -0.284 0.000 2.804 48 N HA 0.259 4.999 4.740 0.001 0.000 0.251 48 N C -0.269 175.126 175.510 -0.192 0.000 1.250 48 N CA -0.309 52.661 53.050 -0.133 0.000 0.820 48 N CB 0.039 38.493 38.487 -0.055 0.000 1.156 48 N HN 0.626 nan 8.380 nan 0.000 0.512 49 Y N 1.038 121.320 120.300 -0.031 0.000 2.421 49 Y HA -0.056 4.495 4.550 0.001 0.000 0.292 49 Y C 1.702 177.600 175.900 -0.002 0.000 1.136 49 Y CA 0.820 58.880 58.100 -0.065 0.000 1.255 49 Y CB 0.298 38.731 38.460 -0.044 0.000 0.991 49 Y HN 0.439 nan 8.280 nan 0.000 0.552 50 E N -0.036 120.244 120.200 0.133 0.000 2.085 50 E HA -0.162 4.188 4.350 0.001 0.000 0.194 50 E C 2.114 178.770 176.600 0.094 0.000 0.994 50 E CA 1.630 58.090 56.400 0.101 0.000 0.801 50 E CB -0.201 29.543 29.700 0.073 0.000 0.743 50 E HN 0.233 nan 8.360 nan 0.000 0.453 51 E N -0.172 120.075 120.200 0.078 0.000 2.474 51 E HA 0.160 4.510 4.350 0.001 0.000 0.194 51 E C 0.177 176.889 176.600 0.186 0.000 1.041 51 E CA 0.026 56.498 56.400 0.118 0.000 0.874 51 E CB 0.498 30.248 29.700 0.083 0.000 0.914 51 E HN 0.185 nan 8.360 nan 0.000 0.498 52 S N 0.877 116.643 115.700 0.110 0.000 2.580 52 S HA 0.577 5.048 4.470 0.001 0.000 0.274 52 S C 0.176 174.952 174.600 0.294 0.000 1.329 52 S CA -0.362 57.920 58.200 0.137 0.000 1.036 52 S CB 1.065 64.142 63.200 -0.205 0.000 0.919 52 S HN 0.202 nan 8.310 nan 0.000 0.515 53 R N -0.079 120.681 120.500 0.434 0.000 2.522 53 R HA 0.476 4.816 4.340 0.001 0.000 0.273 53 R C 0.666 177.203 176.300 0.395 0.000 1.133 53 R CA 0.415 56.713 56.100 0.329 0.000 0.969 53 R CB 1.082 31.434 30.300 0.085 0.000 1.235 53 R HN 0.930 nan 8.270 nan 0.000 0.433 54 G N 2.921 111.880 108.800 0.265 0.000 2.665 54 G HA2 -0.471 3.490 3.960 0.001 0.000 0.326 54 G HA3 -0.471 3.490 3.960 0.001 0.000 0.326 54 G C 0.474 175.498 174.900 0.206 0.000 1.231 54 G CA 1.008 46.219 45.100 0.186 0.000 0.992 54 G HN 0.698 nan 8.290 nan 0.000 0.549 55 N N 0.124 118.916 118.700 0.153 0.000 2.461 55 N HA 0.269 5.010 4.740 0.001 0.000 0.188 55 N C -0.232 175.210 175.510 -0.112 0.000 1.134 55 N CA 0.359 53.357 53.050 -0.087 0.000 0.878 55 N CB 0.135 38.354 38.487 -0.447 0.000 0.972 55 N HN 0.440 nan 8.380 nan 0.000 0.456 56 Y N 0.491 120.994 120.300 0.338 0.000 2.331 56 Y HA 0.400 4.951 4.550 0.000 0.000 0.338 56 Y C -0.333 175.707 175.900 0.234 0.000 0.976 56 Y CA -1.207 57.065 58.100 0.286 0.000 1.137 56 Y CB 0.994 39.624 38.460 0.283 0.000 1.172 56 Y HN -0.101 nan 8.280 nan 0.000 0.478 57 L N 4.710 126.055 121.223 0.203 0.000 2.289 57 L HA 0.694 5.034 4.340 0.001 0.000 0.285 57 L C -1.055 175.786 176.870 -0.049 0.000 1.049 57 L CA -0.567 54.224 54.840 -0.082 0.000 0.804 57 L CB 1.031 43.089 42.059 -0.002 0.000 1.195 57 L HN 0.412 nan 8.230 nan 0.000 0.428 58 V N 4.668 124.493 119.914 -0.147 0.000 2.417 58 V HA 0.411 4.531 4.120 0.001 0.000 0.291 58 V C -0.413 175.612 176.094 -0.115 0.000 1.024 58 V CA -0.784 61.447 62.300 -0.115 0.000 0.861 58 V CB 1.551 33.312 31.823 -0.103 0.000 0.985 58 V HN 0.898 nan 8.190 nan 0.000 0.436 59 D N 3.717 124.073 120.400 -0.073 0.000 2.432 59 D HA 0.194 4.835 4.640 0.001 0.000 0.258 59 D C 1.123 177.418 176.300 -0.010 0.000 1.146 59 D CA -0.275 53.724 54.000 -0.002 0.000 1.015 59 D CB 1.611 42.382 40.800 -0.048 0.000 1.107 59 D HN 0.330 nan 8.370 nan 0.000 0.529 60 V N -2.554 117.390 119.914 0.051 0.000 3.078 60 V HA -0.037 4.083 4.120 0.001 0.000 0.265 60 V C 0.763 176.859 176.094 0.004 0.000 1.122 60 V CA 1.354 63.676 62.300 0.036 0.000 1.141 60 V CB -0.611 31.257 31.823 0.076 0.000 0.735 60 V HN 0.479 nan 8.190 nan 0.000 0.498 61 D N 0.663 121.056 120.400 -0.012 0.000 2.340 61 D HA 0.280 4.920 4.640 0.001 0.000 0.217 61 D C 1.749 178.021 176.300 -0.046 0.000 1.081 61 D CA 0.944 54.926 54.000 -0.031 0.000 0.842 61 D CB 0.886 41.664 40.800 -0.037 0.000 0.934 61 D HN 0.710 nan 8.370 nan 0.000 0.511 62 G N 1.449 110.218 108.800 -0.052 0.000 2.175 62 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 62 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 62 G C 0.299 175.145 174.900 -0.090 0.000 0.982 62 G CA -0.492 44.570 45.100 -0.063 0.000 0.641 62 G HN 0.187 nan 8.290 nan 0.000 0.527 63 N N 0.467 119.104 118.700 -0.105 0.000 2.492 63 N HA 0.328 5.068 4.740 0.001 0.000 0.262 63 N C 0.304 175.737 175.510 -0.129 0.000 1.202 63 N CA 0.216 53.191 53.050 -0.124 0.000 0.926 63 N CB 0.981 39.367 38.487 -0.168 0.000 1.078 63 N HN 0.598 nan 8.380 nan 0.000 0.454 64 R N 2.733 123.164 120.500 -0.115 0.000 2.337 64 R HA 0.377 4.717 4.340 0.001 0.000 0.319 64 R C -0.864 175.456 176.300 0.032 0.000 0.954 64 R CA -0.413 55.625 56.100 -0.104 0.000 0.840 64 R CB 0.549 30.692 30.300 -0.263 0.000 1.164 64 R HN 0.487 nan 8.270 nan 0.000 0.472 65 M N 4.190 123.844 119.600 0.089 0.000 2.508 65 M HA 0.302 4.782 4.480 0.001 0.000 0.327 65 M C -0.781 175.634 176.300 0.191 0.000 1.160 65 M CA -1.268 54.112 55.300 0.134 0.000 0.980 65 M CB 1.972 34.601 32.600 0.048 0.000 1.693 65 M HN 0.446 nan 8.290 nan 0.000 0.452 66 L N 2.696 123.998 121.223 0.132 0.000 2.325 66 L HA 0.230 4.570 4.340 0.001 0.000 0.284 66 L C -0.650 176.198 176.870 -0.037 0.000 1.089 66 L CA 0.301 55.064 54.840 -0.128 0.000 0.836 66 L CB 0.006 42.091 42.059 0.043 0.000 1.184 66 L HN 0.489 nan 8.230 nan 0.000 0.444 67 D N 5.266 125.626 120.400 -0.066 0.000 2.396 67 D HA 0.200 4.841 4.640 0.001 0.000 0.225 67 D C 0.162 176.454 176.300 -0.014 0.000 1.121 67 D CA -0.083 53.949 54.000 0.054 0.000 0.853 67 D CB 0.635 41.559 40.800 0.206 0.000 1.043 67 D HN 0.643 nan 8.370 nan 0.000 0.500 68 L N 3.750 124.947 121.223 -0.043 0.000 2.872 68 L HA 0.167 4.507 4.340 0.001 0.000 0.245 68 L C 0.372 177.186 176.870 -0.093 0.000 1.211 68 L CA -0.304 54.448 54.840 -0.147 0.000 1.013 68 L CB -0.014 41.911 42.059 -0.223 0.000 1.326 68 L HN 0.393 nan 8.230 nan 0.000 0.525 69 Y N 0.984 121.176 120.300 -0.181 0.000 2.526 69 Y HA 0.013 4.564 4.550 0.001 0.000 0.265 69 Y C 1.652 177.467 175.900 -0.140 0.000 1.092 69 Y CA -0.165 57.827 58.100 -0.179 0.000 1.277 69 Y CB 0.498 38.887 38.460 -0.118 0.000 1.228 69 Y HN 0.340 nan 8.280 nan 0.000 0.507 70 S N 1.689 117.347 115.700 -0.070 0.000 3.559 70 S HA -0.283 4.187 4.470 0.001 0.000 0.369 70 S C -0.159 174.308 174.600 -0.222 0.000 0.987 70 S CA 0.778 58.889 58.200 -0.148 0.000 1.187 70 S CB -2.322 60.754 63.200 -0.207 0.000 0.914 70 S HN 0.593 nan 8.310 nan 0.000 0.480 71 Q N -0.593 119.081 119.800 -0.210 0.000 2.452 71 Q HA -0.233 4.107 4.340 0.001 0.000 0.318 71 Q C 0.891 176.614 176.000 -0.461 0.000 1.386 71 Q CA 1.221 56.861 55.803 -0.271 0.000 0.872 71 Q CB -2.646 26.022 28.738 -0.117 0.000 1.151 71 Q HN 1.752 nan 8.270 nan 0.000 0.417 72 I N -2.724 117.295 120.570 -0.917 0.000 6.679 72 I HA -0.329 3.841 4.170 0.001 0.000 0.126 72 I C 0.520 176.351 176.117 -0.477 0.000 1.811 72 I CA 1.035 61.777 61.300 -0.930 0.000 2.117 72 I CB -2.200 35.459 38.000 -0.568 0.000 3.492 72 I HN 0.557 nan 8.210 nan 0.000 0.193 73 S N 0.063 115.517 115.700 -0.411 0.000 3.808 73 S HA -0.159 4.311 4.470 0.001 0.000 0.312 73 S C 1.030 175.527 174.600 -0.172 0.000 1.134 73 S CA 1.103 59.157 58.200 -0.244 0.000 0.884 73 S CB -1.076 62.016 63.200 -0.181 0.000 0.918 73 S HN 1.294 nan 8.310 nan 0.000 0.523 74 S N -0.599 114.990 115.700 -0.185 0.000 2.603 74 S HA 0.447 4.917 4.470 0.001 0.000 0.232 74 S C 0.124 174.646 174.600 -0.130 0.000 1.016 74 S CA -0.433 57.689 58.200 -0.130 0.000 0.976 74 S CB 0.323 63.450 63.200 -0.121 0.000 0.921 74 S HN 0.408 nan 8.310 nan 0.000 0.516 75 I N 4.417 124.883 120.570 -0.173 0.000 2.306 75 I HA 0.386 4.556 4.170 0.001 0.000 0.288 75 I C -1.574 174.432 176.117 -0.185 0.000 1.036 75 I CA -2.672 58.508 61.300 -0.201 0.000 1.221 75 I CB 1.003 38.793 38.000 -0.350 0.000 1.385 75 I HN 0.037 nan 8.210 nan 0.000 0.472 76 P HA -0.025 nan 4.420 nan 0.000 0.214 76 P C 0.955 178.191 177.300 -0.107 0.000 1.162 76 P CA 1.400 64.422 63.100 -0.130 0.000 0.871 76 P CB 0.608 32.242 31.700 -0.110 0.000 0.783 77 I N -4.920 115.606 120.570 -0.074 0.000 3.424 77 I HA 0.624 4.795 4.170 0.001 0.000 0.339 77 I C 0.182 176.334 176.117 0.059 0.000 1.549 77 I CA -0.586 60.720 61.300 0.011 0.000 1.049 77 I CB 0.134 38.152 38.000 0.031 0.000 1.439 77 I HN 0.052 nan 8.210 nan 0.000 0.500 78 G N 1.471 110.209 108.800 -0.103 0.000 2.795 78 G HA2 -0.256 3.704 3.960 0.001 0.000 0.664 78 G HA3 -0.256 3.704 3.960 0.001 0.000 0.664 78 G C -0.832 173.979 174.900 -0.149 0.000 1.381 78 G CA -0.672 44.319 45.100 -0.181 0.000 0.853 78 G HN 0.442 nan 8.290 nan 0.000 0.545 79 Y N 0.429 120.798 120.300 0.115 0.000 2.336 79 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 79 Y C 1.842 177.813 175.900 0.119 0.000 1.211 79 Y CA 0.916 59.098 58.100 0.138 0.000 1.346 79 Y CB 1.230 39.803 38.460 0.189 0.000 1.271 79 Y HN 1.109 nan 8.280 nan 0.000 0.538 80 S N 0.792 116.666 115.700 0.289 0.000 3.549 80 S HA -0.259 4.211 4.470 0.001 0.000 0.366 80 S C -0.212 174.467 174.600 0.131 0.000 1.012 80 S CA 0.392 58.701 58.200 0.183 0.000 1.141 80 S CB -1.830 61.467 63.200 0.161 0.000 0.910 80 S HN 0.679 nan 8.310 nan 0.000 0.471 81 H N 1.701 120.817 119.070 0.076 0.000 3.046 81 H HA 0.110 4.666 4.556 0.001 0.000 0.303 81 H C -1.547 173.804 175.328 0.039 0.000 1.002 81 H CA -1.222 54.855 56.048 0.048 0.000 1.460 81 H CB 0.769 30.547 29.762 0.026 0.000 1.493 81 H HN 0.063 nan 8.280 nan 0.000 0.559 82 P HA -0.141 nan 4.420 nan 0.000 0.217 82 P C 1.056 178.504 177.300 0.246 0.000 1.148 82 P CA 1.928 65.122 63.100 0.157 0.000 0.828 82 P CB 0.173 31.896 31.700 0.038 0.000 0.783 83 A N -0.762 122.323 122.820 0.442 0.000 1.930 83 A HA -0.121 4.200 4.320 0.001 0.000 0.217 83 A C 2.137 179.771 177.584 0.084 0.000 1.175 83 A CA 1.221 53.347 52.037 0.149 0.000 0.627 83 A CB -1.451 17.525 19.000 -0.041 0.000 0.815 83 A HN 0.123 nan 8.150 nan 0.000 0.443 84 L N -0.588 120.699 121.223 0.107 0.000 2.109 84 L HA -0.106 4.235 4.340 0.001 0.000 0.207 84 L C 2.465 179.387 176.870 0.088 0.000 1.086 84 L CA 0.723 55.611 54.840 0.081 0.000 0.760 84 L CB -0.680 41.429 42.059 0.084 0.000 0.910 84 L HN 0.216 nan 8.230 nan 0.000 0.437 85 V N 0.858 120.830 119.914 0.097 0.000 2.287 85 V HA -0.345 3.775 4.120 0.001 0.000 0.248 85 V C 3.185 179.310 176.094 0.052 0.000 1.053 85 V CA 2.616 64.953 62.300 0.061 0.000 1.027 85 V CB -1.110 30.748 31.823 0.059 0.000 0.646 85 V HN 0.558 nan 8.190 nan 0.000 0.447 86 K N -0.088 120.350 120.400 0.063 0.000 2.063 86 K HA -0.153 4.167 4.320 0.001 0.000 0.208 86 K C 2.043 178.679 176.600 0.060 0.000 1.048 86 K CA 2.013 58.331 56.287 0.053 0.000 0.928 86 K CB -1.027 31.504 32.500 0.052 0.000 0.713 86 K HN 0.506 nan 8.250 nan 0.000 0.442 87 L N 0.439 121.707 121.223 0.074 0.000 1.990 87 L HA -0.212 4.129 4.340 0.001 0.000 0.213 87 L C 2.593 179.557 176.870 0.157 0.000 1.072 87 L CA 1.553 56.459 54.840 0.109 0.000 0.755 87 L CB -0.706 41.431 42.059 0.129 0.000 0.889 87 L HN 0.240 nan 8.230 nan 0.000 0.432 88 V N -0.705 119.280 119.914 0.118 0.000 2.759 88 V HA -0.257 3.864 4.120 0.001 0.000 0.256 88 V C 2.301 178.399 176.094 0.008 0.000 1.080 88 V CA 1.428 63.741 62.300 0.021 0.000 1.101 88 V CB -0.497 31.223 31.823 -0.173 0.000 0.698 88 V HN 0.506 nan 8.190 nan 0.000 0.477 89 Q N -0.795 119.021 119.800 0.027 0.000 2.378 89 Q HA -0.033 4.308 4.340 0.001 0.000 0.205 89 Q C 0.598 176.620 176.000 0.038 0.000 0.954 89 Q CA 0.285 56.100 55.803 0.020 0.000 0.901 89 Q CB 0.075 28.824 28.738 0.019 0.000 0.981 89 Q HN 0.560 nan 8.270 nan 0.000 0.483 90 Q N 0.882 120.719 119.800 0.062 0.000 2.271 90 Q HA 0.011 4.352 4.340 0.001 0.000 0.273 90 Q C -1.827 174.213 176.000 0.067 0.000 1.051 90 Q CA -1.111 54.728 55.803 0.060 0.000 0.901 90 Q CB 0.498 29.275 28.738 0.066 0.000 1.174 90 Q HN 0.082 nan 8.270 nan 0.000 0.385 91 P HA -0.189 nan 4.420 nan 0.000 0.218 91 P C 0.624 177.955 177.300 0.052 0.000 1.148 91 P CA 1.325 64.453 63.100 0.046 0.000 0.822 91 P CB 0.422 32.141 31.700 0.031 0.000 0.784 92 Q N -1.115 118.712 119.800 0.045 0.000 2.291 92 Q HA -0.070 4.271 4.340 0.001 0.000 0.205 92 Q C 1.417 177.442 176.000 0.041 0.000 0.970 92 Q CA 1.012 56.837 55.803 0.036 0.000 0.876 92 Q CB -0.827 27.926 28.738 0.024 0.000 0.935 92 Q HN 0.314 nan 8.270 nan 0.000 0.455 93 N N -0.591 118.154 118.700 0.074 0.000 2.353 93 N HA 0.022 4.762 4.740 0.001 0.000 0.185 93 N C 1.298 176.909 175.510 0.168 0.000 1.098 93 N CA 0.213 53.314 53.050 0.086 0.000 0.872 93 N CB 0.283 38.867 38.487 0.161 0.000 0.970 93 N HN 0.067 nan 8.380 nan 0.000 0.467 94 V N 0.854 120.876 119.914 0.179 0.000 2.282 94 V HA -0.278 3.842 4.120 0.001 0.000 0.249 94 V C 2.549 178.736 176.094 0.154 0.000 1.057 94 V CA 2.129 64.550 62.300 0.202 0.000 1.032 94 V CB -0.796 31.091 31.823 0.107 0.000 0.645 94 V HN 0.371 nan 8.190 nan 0.000 0.447 95 S N -0.418 115.323 115.700 0.069 0.000 2.365 95 S HA -0.281 4.190 4.470 0.001 0.000 0.225 95 S C 2.071 176.664 174.600 -0.011 0.000 1.039 95 S CA 2.554 60.771 58.200 0.028 0.000 1.033 95 S CB -0.581 62.624 63.200 0.009 0.000 0.887 95 S HN 0.718 nan 8.310 nan 0.000 0.447 96 T N 1.058 115.562 114.554 -0.083 0.000 2.699 96 T HA -0.102 4.248 4.350 0.001 0.000 0.268 96 T C 1.302 175.846 174.700 -0.260 0.000 1.036 96 T CA 1.823 63.790 62.100 -0.220 0.000 1.147 96 T CB -0.605 68.028 68.868 -0.391 0.000 0.862 96 T HN 0.540 nan 8.240 nan 0.000 0.446 97 F N 0.740 120.673 119.950 -0.029 0.000 2.558 97 F HA 0.233 4.761 4.527 0.000 0.000 0.298 97 F C 1.867 177.637 175.800 -0.050 0.000 1.119 97 F CA 0.304 58.279 58.000 -0.041 0.000 1.451 97 F CB -0.179 38.803 39.000 -0.030 0.000 1.091 97 F HN 0.236 nan 8.300 nan 0.000 0.563 98 I N -4.496 116.138 120.570 0.107 0.000 4.338 98 I HA 0.342 4.512 4.170 0.001 0.000 0.329 98 I C -0.427 175.700 176.117 0.016 0.000 1.378 98 I CA -0.076 61.257 61.300 0.055 0.000 1.170 98 I CB 0.229 38.265 38.000 0.061 0.000 1.206 98 I HN -0.214 nan 8.210 nan 0.000 0.432 99 N N 3.151 121.849 118.700 -0.003 0.000 2.841 99 N HA 0.296 5.036 4.740 0.001 0.000 0.257 99 N C -0.982 174.510 175.510 -0.030 0.000 1.396 99 N CA -0.251 52.795 53.050 -0.006 0.000 0.823 99 N CB 1.327 39.813 38.487 -0.001 0.000 1.162 99 N HN 0.291 nan 8.380 nan 0.000 0.503 100 R N 1.825 122.298 120.500 -0.046 0.000 2.248 100 R HA 0.337 4.677 4.340 0.001 0.000 0.328 100 R C -2.209 174.103 176.300 0.021 0.000 1.067 100 R CA -0.854 55.191 56.100 -0.093 0.000 0.924 100 R CB 0.428 30.556 30.300 -0.285 0.000 1.013 100 R HN 0.141 nan 8.270 nan 0.000 0.454 101 P HA 0.191 nan 4.420 nan 0.000 0.279 101 P C -1.301 176.093 177.300 0.156 0.000 1.252 101 P CA -0.618 62.514 63.100 0.053 0.000 0.811 101 P CB 1.490 33.166 31.700 -0.041 0.000 1.035 102 A N 2.436 125.325 122.820 0.116 0.000 2.990 102 A HA 0.147 4.467 4.320 0.001 0.000 0.282 102 A C 1.440 178.991 177.584 -0.055 0.000 1.688 102 A CA -0.308 51.766 52.037 0.060 0.000 1.391 102 A CB -1.500 17.525 19.000 0.041 0.000 1.112 102 A HN 0.625 nan 8.150 nan 0.000 0.588 103 L N 1.445 122.597 121.223 -0.119 0.000 2.151 103 L HA -0.271 4.070 4.340 0.001 0.000 0.215 103 L C 2.670 179.362 176.870 -0.296 0.000 1.084 103 L CA 1.567 56.227 54.840 -0.301 0.000 0.764 103 L CB -0.288 41.560 42.059 -0.352 0.000 0.891 103 L HN 0.710 nan 8.230 nan 0.000 0.435 104 G N 0.213 108.854 108.800 -0.264 0.000 2.448 104 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 104 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 104 G C 1.431 176.370 174.900 0.066 0.000 1.127 104 G CA 1.117 46.113 45.100 -0.174 0.000 0.766 104 G HN 0.647 nan 8.290 nan 0.000 0.552 105 I N -4.374 116.232 120.570 0.059 0.000 4.607 105 I HA 0.448 4.618 4.170 0.001 0.000 0.324 105 I C 0.510 176.639 176.117 0.019 0.000 1.279 105 I CA 0.076 61.429 61.300 0.089 0.000 1.286 105 I CB 0.558 38.665 38.000 0.178 0.000 1.265 105 I HN -0.127 nan 8.210 nan 0.000 0.446 106 L N 4.317 125.525 121.223 -0.026 0.000 2.783 106 L HA 0.519 4.860 4.340 0.001 0.000 0.265 106 L C -2.498 174.312 176.870 -0.100 0.000 1.398 106 L CA -1.502 53.315 54.840 -0.037 0.000 0.802 106 L CB 0.589 42.645 42.059 -0.004 0.000 1.126 106 L HN -0.023 nan 8.230 nan 0.000 0.529 107 P HA 0.147 nan 4.420 nan 0.000 0.268 107 P C -2.385 174.838 177.300 -0.129 0.000 1.208 107 P CA -0.721 62.200 63.100 -0.299 0.000 0.777 107 P CB -0.257 31.223 31.700 -0.367 0.000 0.875 108 P HA 0.113 nan 4.420 nan 0.000 0.274 108 P C 0.842 178.180 177.300 0.064 0.000 1.237 108 P CA -0.223 62.879 63.100 0.003 0.000 0.793 108 P CB 1.106 32.820 31.700 0.023 0.000 0.977 109 E N 1.993 122.220 120.200 0.045 0.000 2.130 109 E HA -0.253 4.097 4.350 0.001 0.000 0.196 109 E C 1.372 178.012 176.600 0.067 0.000 0.998 109 E CA 1.858 58.287 56.400 0.049 0.000 0.806 109 E CB -0.345 29.371 29.700 0.028 0.000 0.738 109 E HN 0.640 nan 8.360 nan 0.000 0.459 110 N N -0.907 117.833 118.700 0.066 0.000 2.449 110 N HA -0.094 4.647 4.740 0.001 0.000 0.191 110 N C 1.504 177.056 175.510 0.070 0.000 1.161 110 N CA -0.109 52.969 53.050 0.047 0.000 0.863 110 N CB -0.161 38.335 38.487 0.015 0.000 0.980 110 N HN 0.089 nan 8.380 nan 0.000 0.458 111 F N 1.405 121.333 119.950 -0.036 0.000 2.134 111 F HA -0.104 4.423 4.527 0.000 0.000 0.299 111 F C 1.782 177.558 175.800 -0.041 0.000 1.097 111 F CA 1.095 59.070 58.000 -0.041 0.000 1.264 111 F CB -0.088 38.890 39.000 -0.037 0.000 1.001 111 F HN -0.066 nan 8.300 nan 0.000 0.479 112 V N -0.053 119.813 119.914 -0.080 0.000 2.535 112 V HA -0.101 4.020 4.120 0.001 0.000 0.246 112 V C 2.659 178.659 176.094 -0.156 0.000 1.045 112 V CA 1.805 64.002 62.300 -0.171 0.000 1.058 112 V CB -1.639 30.157 31.823 -0.045 0.000 0.689 112 V HN 0.404 nan 8.190 nan 0.000 0.461 113 E N 1.170 121.316 120.200 -0.091 0.000 2.058 113 E HA -0.357 3.993 4.350 0.001 0.000 0.194 113 E C 2.110 178.644 176.600 -0.110 0.000 0.997 113 E CA 2.083 58.435 56.400 -0.079 0.000 0.801 113 E CB -0.600 29.072 29.700 -0.047 0.000 0.746 113 E HN 0.560 nan 8.360 nan 0.000 0.450 114 K N -0.005 120.318 120.400 -0.129 0.000 2.148 114 K HA 0.100 4.420 4.320 0.001 0.000 0.204 114 K C 2.095 178.584 176.600 -0.185 0.000 1.050 114 K CA 0.972 57.177 56.287 -0.137 0.000 0.942 114 K CB -0.433 31.997 32.500 -0.118 0.000 0.724 114 K HN 0.430 nan 8.250 nan 0.000 0.446 115 L N 0.028 121.082 121.223 -0.282 0.000 2.046 115 L HA -0.156 4.184 4.340 0.001 0.000 0.208 115 L C 2.424 179.188 176.870 -0.176 0.000 1.077 115 L CA 1.364 56.031 54.840 -0.288 0.000 0.747 115 L CB -0.302 41.502 42.059 -0.426 0.000 0.896 115 L HN 0.202 nan 8.230 nan 0.000 0.432 116 R N -0.006 120.405 120.500 -0.149 0.000 2.096 116 R HA -0.164 4.177 4.340 0.001 0.000 0.235 116 R C 2.031 178.273 176.300 -0.095 0.000 1.127 116 R CA 1.265 57.303 56.100 -0.103 0.000 0.968 116 R CB -0.183 30.067 30.300 -0.084 0.000 0.861 116 R HN 0.485 nan 8.270 nan 0.000 0.440 117 E N 0.069 120.209 120.200 -0.100 0.000 2.274 117 E HA -0.098 4.252 4.350 0.001 0.000 0.194 117 E C 1.425 177.964 176.600 -0.101 0.000 0.996 117 E CA 1.234 57.579 56.400 -0.091 0.000 0.840 117 E CB 0.234 29.885 29.700 -0.082 0.000 0.772 117 E HN 0.328 nan 8.360 nan 0.000 0.491 118 S N 0.011 115.645 115.700 -0.110 0.000 3.769 118 S HA 0.116 4.586 4.470 0.001 0.000 0.183 118 S C 1.687 176.223 174.600 -0.106 0.000 0.903 118 S CA -0.538 57.596 58.200 -0.110 0.000 1.413 118 S CB -0.544 62.596 63.200 -0.100 0.000 0.753 118 S HN 0.043 nan 8.310 nan 0.000 0.773 119 L N 1.278 122.452 121.223 -0.081 0.000 2.064 119 L HA -0.159 4.181 4.340 0.001 0.000 0.216 119 L C 2.663 179.624 176.870 0.152 0.000 1.077 119 L CA 1.525 56.377 54.840 0.019 0.000 0.766 119 L CB -0.950 41.064 42.059 -0.075 0.000 0.890 119 L HN 0.444 nan 8.230 nan 0.000 0.435 120 L N -0.479 120.774 121.223 0.050 0.000 2.191 120 L HA -0.164 4.176 4.340 0.001 0.000 0.212 120 L C 2.726 179.592 176.870 -0.006 0.000 1.103 120 L CA 1.303 56.188 54.840 0.075 0.000 0.769 120 L CB -0.559 41.495 42.059 -0.008 0.000 0.908 120 L HN 0.412 nan 8.230 nan 0.000 0.438 121 S N -0.417 115.239 115.700 -0.073 0.000 2.515 121 S HA -0.047 4.423 4.470 0.001 0.000 0.231 121 S C 1.257 175.731 174.600 -0.209 0.000 0.987 121 S CA 0.654 58.776 58.200 -0.131 0.000 0.936 121 S CB -0.187 62.925 63.200 -0.148 0.000 0.766 121 S HN 0.311 nan 8.310 nan 0.000 0.528 122 V N -1.877 117.895 119.914 -0.236 0.000 2.988 122 V HA 0.754 4.874 4.120 0.001 0.000 0.356 122 V C 0.525 176.522 176.094 -0.161 0.000 1.380 122 V CA -0.755 61.329 62.300 -0.360 0.000 1.184 122 V CB -0.864 30.377 31.823 -0.969 0.000 1.204 122 V HN 0.508 nan 8.190 nan 0.000 0.530 123 A N 1.975 124.652 122.820 -0.238 0.000 2.540 123 A HA 0.568 4.888 4.320 0.001 0.000 0.239 123 A C -1.849 175.464 177.584 -0.452 0.000 1.061 123 A CA -0.455 51.225 52.037 -0.595 0.000 0.758 123 A CB -0.450 18.407 19.000 -0.239 0.000 0.991 123 A HN 0.514 nan 8.150 nan 0.000 0.502 124 P HA 0.140 nan 4.420 nan 0.000 0.272 124 P C -0.460 176.740 177.300 -0.168 0.000 1.240 124 P CA -0.258 62.659 63.100 -0.304 0.000 0.791 124 P CB 0.418 31.854 31.700 -0.440 0.000 0.978 125 K N 1.073 121.447 120.400 -0.044 0.000 2.412 125 K HA 0.294 4.614 4.320 0.001 0.000 0.281 125 K C 1.201 177.779 176.600 -0.037 0.000 1.027 125 K CA 0.872 57.143 56.287 -0.026 0.000 0.989 125 K CB -0.314 32.198 32.500 0.020 0.000 0.935 125 K HN 0.835 nan 8.250 nan 0.000 0.475 126 G N 2.674 111.459 108.800 -0.026 0.000 2.195 126 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 126 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 126 G C 0.104 174.999 174.900 -0.008 0.000 0.984 126 G CA -0.155 44.940 45.100 -0.007 0.000 0.633 126 G HN 0.546 nan 8.290 nan 0.000 0.525 127 M N 2.328 121.907 119.600 -0.035 0.000 2.103 127 M HA 0.410 4.890 4.480 0.001 0.000 0.350 127 M C 1.506 177.814 176.300 0.014 0.000 1.100 127 M CA 0.282 55.577 55.300 -0.008 0.000 1.042 127 M CB 1.376 33.975 32.600 -0.002 0.000 1.368 127 M HN 0.336 nan 8.290 nan 0.000 0.404 128 S N 1.108 116.804 115.700 -0.006 0.000 2.461 128 S HA 0.038 4.508 4.470 0.001 0.000 0.228 128 S C 0.718 175.287 174.600 -0.052 0.000 1.005 128 S CA 0.312 58.505 58.200 -0.012 0.000 0.942 128 S CB 0.192 63.384 63.200 -0.013 0.000 0.776 128 S HN 0.657 nan 8.310 nan 0.000 0.514 129 Q N 0.935 120.635 119.800 -0.167 0.000 2.230 129 Q HA 0.676 5.017 4.340 0.001 0.000 0.248 129 Q C -1.068 174.687 176.000 -0.407 0.000 0.915 129 Q CA -0.508 55.058 55.803 -0.395 0.000 0.900 129 Q CB 1.721 29.937 28.738 -0.871 0.000 1.229 129 Q HN 0.436 nan 8.270 nan 0.000 0.439 130 L N 2.507 123.513 121.223 -0.362 0.000 2.505 130 L HA 0.561 4.902 4.340 0.001 0.000 0.266 130 L C -1.741 174.929 176.870 -0.332 0.000 0.954 130 L CA -0.146 54.455 54.840 -0.399 0.000 0.852 130 L CB 1.672 43.494 42.059 -0.396 0.000 1.282 130 L HN 0.623 nan 8.230 nan 0.000 0.403 131 I N 3.081 123.365 120.570 -0.477 0.000 2.608 131 I HA 0.587 4.757 4.170 0.001 0.000 0.295 131 I C -0.178 175.690 176.117 -0.415 0.000 1.049 131 I CA -0.541 60.503 61.300 -0.428 0.000 1.063 131 I CB 2.610 40.261 38.000 -0.581 0.000 1.248 131 I HN 0.736 nan 8.210 nan 0.000 0.424 132 T N 3.567 118.004 114.554 -0.194 0.000 2.925 132 T HA 0.753 5.103 4.350 0.001 0.000 0.285 132 T C -0.395 174.246 174.700 -0.098 0.000 1.021 132 T CA -0.811 61.222 62.100 -0.112 0.000 1.042 132 T CB 1.801 70.688 68.868 0.031 0.000 1.037 132 T HN 0.312 nan 8.240 nan 0.000 0.481 133 M N 0.800 120.352 119.600 -0.081 0.000 2.575 133 M HA 0.565 5.045 4.480 0.001 0.000 0.284 133 M C 0.802 177.099 176.300 -0.005 0.000 1.253 133 M CA -1.010 54.264 55.300 -0.043 0.000 0.861 133 M CB 1.743 34.310 32.600 -0.055 0.000 1.733 133 M HN 0.851 nan 8.290 nan 0.000 0.462 134 A N 0.395 123.230 122.820 0.025 0.000 2.132 134 A HA 0.261 4.581 4.320 0.001 0.000 0.213 134 A C 0.775 178.375 177.584 0.027 0.000 1.154 134 A CA 0.976 53.038 52.037 0.042 0.000 0.753 134 A CB -0.151 18.900 19.000 0.085 0.000 0.826 134 A HN 0.954 nan 8.150 nan 0.000 0.469 135 C N -5.740 113.565 119.300 0.009 0.000 3.292 135 C HA 0.775 5.235 4.460 0.001 0.000 0.369 135 C C 1.632 176.607 174.990 -0.025 0.000 1.664 135 C CA 0.104 59.124 59.018 0.003 0.000 1.204 135 C CB 1.031 28.778 27.740 0.011 0.000 1.978 135 C HN 0.373 nan 8.230 nan 0.000 0.435 136 G N 0.601 109.395 108.800 -0.010 0.000 2.453 136 G HA2 0.120 4.080 3.960 0.001 0.000 0.215 136 G HA3 0.120 4.080 3.960 0.001 0.000 0.215 136 G C 1.418 176.288 174.900 -0.051 0.000 1.147 136 G CA 1.203 46.290 45.100 -0.022 0.000 0.802 136 G HN 0.806 nan 8.290 nan 0.000 0.535 137 S N 0.301 115.981 115.700 -0.033 0.000 2.355 137 S HA -0.191 4.279 4.470 0.001 0.000 0.222 137 S C 2.570 177.104 174.600 -0.110 0.000 1.031 137 S CA 1.568 59.730 58.200 -0.063 0.000 0.993 137 S CB -0.565 62.617 63.200 -0.029 0.000 0.859 137 S HN 0.767 nan 8.310 nan 0.000 0.453 138 C N 0.854 120.112 119.300 -0.071 0.000 2.456 138 C HA 0.203 4.663 4.460 0.001 0.000 0.279 138 C C 2.610 177.543 174.990 -0.095 0.000 1.427 138 C CA -0.065 58.912 59.018 -0.069 0.000 1.778 138 C CB -1.480 26.250 27.740 -0.017 0.000 1.842 138 C HN 0.351 nan 8.230 nan 0.000 0.531 139 S N 2.177 117.808 115.700 -0.115 0.000 2.355 139 S HA -0.124 4.346 4.470 0.001 0.000 0.222 139 S C 1.835 176.245 174.600 -0.317 0.000 1.031 139 S CA 1.703 59.834 58.200 -0.115 0.000 0.993 139 S CB -0.397 62.697 63.200 -0.176 0.000 0.859 139 S HN 0.704 nan 8.310 nan 0.000 0.453 140 N N 1.234 119.693 118.700 -0.401 0.000 2.142 140 N HA -0.050 4.691 4.740 0.001 0.000 0.186 140 N C 1.691 176.560 175.510 -1.069 0.000 1.023 140 N CA 0.814 53.431 53.050 -0.722 0.000 0.852 140 N CB -0.363 37.743 38.487 -0.635 0.000 0.998 140 N HN 0.400 nan 8.380 nan 0.000 0.424 141 E N 1.026 120.834 120.200 -0.654 0.000 2.058 141 E HA -0.104 4.246 4.350 0.001 0.000 0.194 141 E C 1.396 177.841 176.600 -0.258 0.000 0.997 141 E CA 0.778 56.935 56.400 -0.405 0.000 0.801 141 E CB -0.332 29.296 29.700 -0.120 0.000 0.746 141 E HN 0.430 nan 8.360 nan 0.000 0.450 142 N N 0.399 118.959 118.700 -0.233 0.000 2.331 142 N HA -0.058 4.682 4.740 0.001 0.000 0.180 142 N C 1.724 176.978 175.510 -0.426 0.000 1.019 142 N CA 0.845 53.819 53.050 -0.126 0.000 0.881 142 N CB 0.075 38.632 38.487 0.118 0.000 0.972 142 N HN 0.082 nan 8.380 nan 0.000 0.435 143 A N 0.905 123.199 122.820 -0.877 0.000 1.897 143 A HA -0.013 4.307 4.320 0.001 0.000 0.215 143 A C 1.982 179.283 177.584 -0.470 0.000 1.181 143 A CA 0.686 52.056 52.037 -1.112 0.000 0.620 143 A CB -0.865 17.465 19.000 -1.117 0.000 0.821 143 A HN 0.223 nan 8.150 nan 0.000 0.443 144 F N 0.287 119.966 119.950 -0.451 0.000 2.095 144 F HA -0.241 4.287 4.527 0.001 0.000 0.298 144 F C 2.562 178.121 175.800 -0.402 0.000 1.104 144 F CA 1.349 59.066 58.000 -0.472 0.000 1.232 144 F CB -0.149 38.718 39.000 -0.222 0.000 0.987 144 F HN 0.182 nan 8.300 nan 0.000 0.475 145 K N 0.012 120.477 120.400 0.108 0.000 2.026 145 K HA -0.129 4.192 4.320 0.001 0.000 0.208 145 K C 1.918 178.623 176.600 0.175 0.000 1.048 145 K CA 1.883 58.314 56.287 0.239 0.000 0.929 145 K CB -0.635 31.986 32.500 0.203 0.000 0.713 145 K HN 0.174 nan 8.250 nan 0.000 0.439 146 T N 2.075 116.660 114.554 0.052 0.000 2.699 146 T HA -0.162 4.188 4.350 0.001 0.000 0.268 146 T C 1.975 176.808 174.700 0.222 0.000 1.036 146 T CA 1.352 63.514 62.100 0.104 0.000 1.147 146 T CB -0.237 68.595 68.868 -0.059 0.000 0.862 146 T HN 0.141 nan 8.240 nan 0.000 0.446 147 I N -0.008 120.599 120.570 0.062 0.000 2.142 147 I HA -0.131 4.039 4.170 0.001 0.000 0.240 147 I C 2.057 178.383 176.117 0.349 0.000 1.078 147 I CA 1.533 62.941 61.300 0.180 0.000 1.343 147 I CB -0.441 37.451 38.000 -0.180 0.000 1.046 147 I HN 0.213 nan 8.210 nan 0.000 0.405 148 F N 0.318 120.437 119.950 0.283 0.000 2.120 148 F HA -0.313 4.214 4.527 0.000 0.000 0.300 148 F C 2.621 178.629 175.800 0.347 0.000 1.095 148 F CA 1.268 59.444 58.000 0.295 0.000 1.249 148 F CB -0.486 38.613 39.000 0.166 0.000 0.995 148 F HN 0.010 nan 8.300 nan 0.000 0.480 149 M N -1.275 118.610 119.600 0.474 0.000 2.117 149 M HA -0.242 4.238 4.480 0.001 0.000 0.262 149 M C 2.110 178.621 176.300 0.351 0.000 1.065 149 M CA 1.954 57.476 55.300 0.371 0.000 1.114 149 M CB -0.750 32.037 32.600 0.312 0.000 1.361 149 M HN 0.438 nan 8.290 nan 0.000 0.408 150 W N 0.133 121.529 121.300 0.160 0.000 2.363 150 W HA -0.238 4.423 4.660 0.000 0.000 0.296 150 W C 2.068 178.590 176.519 0.005 0.000 1.212 150 W CA 1.314 58.649 57.345 -0.017 0.000 1.260 150 W CB -0.520 28.792 29.460 -0.247 0.000 1.131 150 W HN 0.158 nan 8.180 nan 0.000 0.530 151 Y N 1.220 121.546 120.300 0.044 0.000 2.163 151 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 151 Y C 2.641 178.486 175.900 -0.091 0.000 1.136 151 Y CA 2.202 60.172 58.100 -0.218 0.000 1.147 151 Y CB -0.447 38.052 38.460 0.064 0.000 0.987 151 Y HN -0.280 nan 8.280 nan 0.000 0.509 152 R N -0.506 120.196 120.500 0.336 0.000 2.120 152 R HA -0.151 4.190 4.340 0.001 0.000 0.234 152 R C 2.567 178.888 176.300 0.036 0.000 1.123 152 R CA 1.209 57.454 56.100 0.242 0.000 0.975 152 R CB -1.286 29.172 30.300 0.263 0.000 0.866 152 R HN 0.271 nan 8.270 nan 0.000 0.446 153 S N 0.621 116.303 115.700 -0.031 0.000 2.382 153 S HA -0.117 4.353 4.470 0.001 0.000 0.228 153 S C 1.786 176.234 174.600 -0.253 0.000 1.027 153 S CA 1.309 59.441 58.200 -0.114 0.000 0.991 153 S CB 0.094 63.242 63.200 -0.086 0.000 0.823 153 S HN 0.221 nan 8.310 nan 0.000 0.469 154 K N 0.560 120.678 120.400 -0.469 0.000 2.026 154 K HA -0.067 4.253 4.320 0.001 0.000 0.208 154 K C 2.243 178.642 176.600 -0.335 0.000 1.048 154 K CA 1.758 57.727 56.287 -0.529 0.000 0.929 154 K CB -0.092 31.863 32.500 -0.908 0.000 0.713 154 K HN 0.444 nan 8.250 nan 0.000 0.439 155 E N -0.211 119.827 120.200 -0.270 0.000 2.028 155 E HA -0.173 4.177 4.350 0.001 0.000 0.190 155 E C 2.071 178.628 176.600 -0.073 0.000 0.984 155 E CA 1.001 57.324 56.400 -0.129 0.000 0.800 155 E CB -0.002 29.697 29.700 -0.001 0.000 0.758 155 E HN 0.219 nan 8.360 nan 0.000 0.448 156 R N 1.034 121.504 120.500 -0.050 0.000 2.193 156 R HA -0.025 4.316 4.340 0.001 0.000 0.213 156 R C 1.271 177.529 176.300 -0.070 0.000 1.055 156 R CA 1.051 57.129 56.100 -0.036 0.000 0.995 156 R CB -0.305 29.995 30.300 -0.001 0.000 0.893 156 R HN 0.181 nan 8.270 nan 0.000 0.459 157 G N 0.037 108.776 108.800 -0.101 0.000 2.652 157 G HA2 -0.536 3.424 3.960 0.001 0.000 0.318 157 G HA3 -0.536 3.424 3.960 0.001 0.000 0.318 157 G C 0.804 175.646 174.900 -0.096 0.000 1.295 157 G CA 1.520 46.557 45.100 -0.105 0.000 0.999 157 G HN 0.629 nan 8.290 nan 0.000 0.548 158 Q N -0.573 119.178 119.800 -0.081 0.000 2.515 158 Q HA 0.566 4.906 4.340 0.001 0.000 0.212 158 Q C 1.701 177.651 176.000 -0.082 0.000 0.970 158 Q CA 1.840 57.596 55.803 -0.077 0.000 0.941 158 Q CB -0.178 28.524 28.738 -0.060 0.000 0.998 158 Q HN 1.105 nan 8.270 nan 0.000 0.518 159 S N 0.446 116.098 115.700 -0.081 0.000 2.565 159 S HA 0.644 5.114 4.470 0.001 0.000 0.276 159 S C 0.446 174.972 174.600 -0.123 0.000 1.326 159 S CA 0.007 58.162 58.200 -0.075 0.000 1.045 159 S CB 1.038 64.210 63.200 -0.047 0.000 0.918 159 S HN 0.862 nan 8.310 nan 0.000 0.505 160 A N 2.955 125.701 122.820 -0.124 0.000 2.296 160 A HA 0.559 4.880 4.320 0.001 0.000 0.264 160 A C -0.181 177.326 177.584 -0.129 0.000 1.097 160 A CA -0.489 51.424 52.037 -0.207 0.000 0.811 160 A CB -0.134 18.790 19.000 -0.127 0.000 1.072 160 A HN 0.759 nan 8.150 nan 0.000 0.495 161 F N 1.370 121.323 119.950 0.004 0.000 2.623 161 F HA 0.115 4.642 4.527 0.000 0.000 0.386 161 F C 1.618 177.418 175.800 -0.001 0.000 1.068 161 F CA 0.730 58.732 58.000 0.003 0.000 1.265 161 F CB 0.291 39.295 39.000 0.007 0.000 1.026 161 F HN 0.616 nan 8.300 nan 0.000 0.568 162 S N 2.511 118.324 115.700 0.189 0.000 2.617 162 S HA 0.409 4.879 4.470 0.001 0.000 0.269 162 S C 1.047 175.698 174.600 0.084 0.000 1.292 162 S CA -0.464 57.795 58.200 0.098 0.000 1.010 162 S CB 1.692 64.930 63.200 0.065 0.000 0.944 162 S HN 0.767 nan 8.310 nan 0.000 0.536 163 K N 1.080 121.510 120.400 0.051 0.000 2.097 163 K HA -0.079 4.241 4.320 0.001 0.000 0.206 163 K C 1.987 178.597 176.600 0.018 0.000 1.049 163 K CA 1.877 58.183 56.287 0.033 0.000 0.933 163 K CB -1.459 31.054 32.500 0.021 0.000 0.717 163 K HN 0.883 nan 8.250 nan 0.000 0.442 164 E N 0.134 120.344 120.200 0.017 0.000 2.051 164 E HA -0.221 4.130 4.350 0.001 0.000 0.192 164 E C 2.142 178.740 176.600 -0.004 0.000 0.991 164 E CA 1.441 57.844 56.400 0.005 0.000 0.799 164 E CB -0.029 29.674 29.700 0.005 0.000 0.748 164 E HN 0.742 nan 8.360 nan 0.000 0.449 165 E N 0.381 120.585 120.200 0.007 0.000 2.058 165 E HA -0.204 4.147 4.350 0.001 0.000 0.194 165 E C 2.274 178.845 176.600 -0.047 0.000 0.997 165 E CA 1.142 57.535 56.400 -0.011 0.000 0.801 165 E CB -0.101 29.618 29.700 0.031 0.000 0.746 165 E HN 0.301 nan 8.360 nan 0.000 0.450 166 L N 0.565 121.770 121.223 -0.030 0.000 2.127 166 L HA -0.222 4.118 4.340 0.001 0.000 0.211 166 L C 2.204 179.041 176.870 -0.055 0.000 1.089 166 L CA 1.182 55.986 54.840 -0.061 0.000 0.757 166 L CB -0.192 41.860 42.059 -0.012 0.000 0.899 166 L HN 0.164 nan 8.230 nan 0.000 0.434 167 E N -0.809 119.370 120.200 -0.035 0.000 2.075 167 E HA -0.130 4.220 4.350 0.001 0.000 0.190 167 E C 2.157 178.735 176.600 -0.036 0.000 0.969 167 E CA 1.465 57.846 56.400 -0.031 0.000 0.815 167 E CB 0.060 29.749 29.700 -0.019 0.000 0.776 167 E HN 0.495 nan 8.360 nan 0.000 0.457 168 T N -0.217 114.315 114.554 -0.036 0.000 2.788 168 T HA -0.218 4.133 4.350 0.001 0.000 0.268 168 T C 2.423 177.094 174.700 -0.049 0.000 1.044 168 T CA 1.225 63.302 62.100 -0.038 0.000 1.139 168 T CB -1.163 67.683 68.868 -0.037 0.000 0.867 168 T HN 0.448 nan 8.240 nan 0.000 0.454 169 C N 1.661 120.922 119.300 -0.065 0.000 2.411 169 C HA 0.093 4.553 4.460 0.001 0.000 0.279 169 C C 2.643 177.597 174.990 -0.061 0.000 1.288 169 C CA 0.244 59.215 59.018 -0.077 0.000 1.764 169 C CB -1.562 26.108 27.740 -0.117 0.000 1.974 169 C HN 0.359 nan 8.230 nan 0.000 0.498 170 M N 1.885 121.451 119.600 -0.056 0.000 2.374 170 M HA 0.149 4.629 4.480 0.001 0.000 0.264 170 M C 1.566 177.846 176.300 -0.033 0.000 1.067 170 M CA 1.324 56.597 55.300 -0.045 0.000 1.103 170 M CB -0.778 31.797 32.600 -0.043 0.000 1.402 170 M HN 0.769 nan 8.290 nan 0.000 0.444 171 I N -2.701 117.851 120.570 -0.031 0.000 3.283 171 I HA 0.319 4.489 4.170 0.001 0.000 0.342 171 I C -0.680 175.424 176.117 -0.022 0.000 1.510 171 I CA -0.486 60.800 61.300 -0.024 0.000 1.006 171 I CB -0.326 37.661 38.000 -0.022 0.000 1.596 171 I HN 0.021 nan 8.210 nan 0.000 0.509 172 N N 1.772 120.459 118.700 -0.023 0.000 2.727 172 N HA -0.224 4.517 4.740 0.001 0.000 0.249 172 N C -0.571 174.927 175.510 -0.020 0.000 1.048 172 N CA 1.059 54.099 53.050 -0.016 0.000 0.714 172 N CB -1.190 37.293 38.487 -0.006 0.000 0.959 172 N HN 0.774 nan 8.380 nan 0.000 0.544 173 Q N -1.036 118.745 119.800 -0.032 0.000 2.423 173 Q HA 0.775 5.116 4.340 0.001 0.000 0.278 173 Q C -0.461 175.509 176.000 -0.050 0.000 1.097 173 Q CA -0.804 54.979 55.803 -0.033 0.000 0.809 173 Q CB 2.027 30.748 28.738 -0.028 0.000 1.391 173 Q HN 0.315 nan 8.270 nan 0.000 0.428 174 A N 1.916 124.705 122.820 -0.050 0.000 2.386 174 A HA 0.316 4.636 4.320 0.001 0.000 0.248 174 A C -1.740 175.817 177.584 -0.044 0.000 1.082 174 A CA -0.892 51.107 52.037 -0.063 0.000 0.789 174 A CB -0.115 18.848 19.000 -0.061 0.000 1.025 174 A HN 0.563 nan 8.150 nan 0.000 0.490 175 P HA 0.026 nan 4.420 nan 0.000 0.240 175 P C 1.442 178.695 177.300 -0.079 0.000 1.190 175 P CA 1.091 64.155 63.100 -0.059 0.000 0.781 175 P CB 0.046 31.728 31.700 -0.030 0.000 0.931 176 G N 0.767 109.526 108.800 -0.069 0.000 2.491 176 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 176 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 176 G C 0.397 175.229 174.900 -0.113 0.000 1.180 176 G CA 0.642 45.691 45.100 -0.085 0.000 0.774 176 G HN 0.343 nan 8.290 nan 0.000 0.562 177 C N 3.110 122.343 119.300 -0.113 0.000 2.176 177 C HA 0.467 4.927 4.460 0.001 0.000 0.329 177 C C -1.899 172.972 174.990 -0.199 0.000 1.113 177 C CA -1.827 57.108 59.018 -0.139 0.000 1.562 177 C CB 0.647 28.335 27.740 -0.087 0.000 2.040 177 C HN 0.316 nan 8.230 nan 0.000 0.460 178 P HA 0.147 nan 4.420 nan 0.000 0.277 178 P C -0.237 176.801 177.300 -0.438 0.000 1.240 178 P CA 0.133 62.925 63.100 -0.513 0.000 0.798 178 P CB 0.970 32.053 31.700 -1.028 0.000 0.979 179 D N 0.804 121.025 120.400 -0.298 0.000 2.676 179 D HA 0.081 4.721 4.640 0.001 0.000 0.239 179 D C 0.061 176.391 176.300 0.048 0.000 1.213 179 D CA -0.295 53.663 54.000 -0.071 0.000 0.835 179 D CB -1.034 39.778 40.800 0.019 0.000 1.009 179 D HN 0.300 nan 8.370 nan 0.000 0.479 180 Y N -0.008 120.168 120.300 -0.208 0.000 2.330 180 Y HA 0.163 4.713 4.550 0.000 0.000 0.341 180 Y C 1.458 177.156 175.900 -0.337 0.000 1.278 180 Y CA -0.741 57.209 58.100 -0.249 0.000 1.453 180 Y CB 0.808 39.128 38.460 -0.234 0.000 1.342 180 Y HN -0.017 nan 8.280 nan 0.000 0.590 181 S N 1.335 116.907 115.700 -0.214 0.000 2.632 181 S HA 0.664 5.134 4.470 0.001 0.000 0.289 181 S C -1.392 172.655 174.600 -0.921 0.000 1.115 181 S CA -0.946 56.695 58.200 -0.931 0.000 0.889 181 S CB 2.005 64.863 63.200 -0.570 0.000 1.116 181 S HN 0.416 nan 8.310 nan 0.000 0.486 182 I N 2.056 121.704 120.570 -1.536 0.000 2.433 182 I HA 0.410 4.580 4.170 0.001 0.000 0.292 182 I C -0.548 175.220 176.117 -0.582 0.000 1.001 182 I CA -0.709 59.986 61.300 -1.009 0.000 1.119 182 I CB 1.621 38.815 38.000 -1.344 0.000 1.289 182 I HN 0.808 nan 8.210 nan 0.000 0.438 183 L N 7.115 128.108 121.223 -0.383 0.000 2.292 183 L HA 0.484 4.825 4.340 0.001 0.000 0.284 183 L C 0.243 177.017 176.870 -0.160 0.000 1.065 183 L CA 0.205 54.882 54.840 -0.271 0.000 0.806 183 L CB 1.032 42.916 42.059 -0.291 0.000 1.175 183 L HN 0.829 nan 8.230 nan 0.000 0.431 184 S N 2.989 118.629 115.700 -0.100 0.000 2.667 184 S HA 0.678 5.148 4.470 0.001 0.000 0.292 184 S C -0.851 173.699 174.600 -0.084 0.000 1.126 184 S CA -0.777 57.479 58.200 0.094 0.000 0.881 184 S CB 1.460 64.880 63.200 0.368 0.000 1.132 184 S HN 0.422 nan 8.310 nan 0.000 0.492 185 F N 0.745 120.847 119.950 0.253 0.000 2.492 185 F HA 0.602 5.130 4.527 0.000 0.000 0.327 185 F C 0.431 176.315 175.800 0.141 0.000 1.079 185 F CA -1.096 57.029 58.000 0.207 0.000 0.967 185 F CB 1.740 40.957 39.000 0.362 0.000 1.169 185 F HN 0.604 nan 8.300 nan 0.000 0.472 186 M N 2.037 121.784 119.600 0.244 0.000 2.252 186 M HA 0.345 4.826 4.480 0.001 0.000 0.329 186 M C 1.056 177.501 176.300 0.241 0.000 1.101 186 M CA 1.011 56.419 55.300 0.180 0.000 1.117 186 M CB -0.207 32.476 32.600 0.137 0.000 1.563 186 M HN 0.852 nan 8.290 nan 0.000 0.445 187 G N 2.425 111.351 108.800 0.210 0.000 2.184 187 G HA2 -0.142 3.818 3.960 0.001 0.000 0.264 187 G HA3 -0.142 3.818 3.960 0.001 0.000 0.264 187 G C 0.200 175.161 174.900 0.101 0.000 0.975 187 G CA 0.433 45.612 45.100 0.131 0.000 0.642 187 G HN 1.302 nan 8.290 nan 0.000 0.536 188 A N -0.673 122.254 122.820 0.179 0.000 2.287 188 A HA 0.833 5.153 4.320 0.001 0.000 0.273 188 A C -0.527 177.091 177.584 0.058 0.000 1.091 188 A CA 0.044 52.128 52.037 0.077 0.000 0.817 188 A CB 0.931 20.065 19.000 0.224 0.000 1.069 188 A HN 1.426 nan 8.150 nan 0.000 0.492 189 F N 0.533 120.263 119.950 -0.367 0.000 2.630 189 F HA 0.472 4.999 4.527 0.000 0.000 0.325 189 F C -0.158 175.363 175.800 -0.465 0.000 1.184 189 F CA -0.466 57.368 58.000 -0.276 0.000 1.011 189 F CB 1.516 40.459 39.000 -0.094 0.000 1.268 189 F HN 0.648 nan 8.300 nan 0.000 0.480 190 H N 3.800 122.701 119.070 -0.282 0.000 3.052 190 H HA 0.507 5.063 4.556 0.001 0.000 0.257 190 H C 0.676 175.873 175.328 -0.218 0.000 1.193 190 H CA 0.240 56.229 56.048 -0.098 0.000 1.072 190 H CB 0.880 30.649 29.762 0.013 0.000 1.685 190 H HN 0.862 nan 8.280 nan 0.000 0.630 191 G N 0.812 109.321 108.800 -0.485 0.000 2.408 191 G HA2 -0.111 3.849 3.960 0.001 0.000 0.682 191 G HA3 -0.111 3.849 3.960 0.001 0.000 0.682 191 G C -0.131 174.547 174.900 -0.371 0.000 1.303 191 G CA -0.801 44.139 45.100 -0.268 0.000 0.966 191 G HN 0.220 nan 8.290 nan 0.000 0.560 192 R N -0.602 119.805 120.500 -0.154 0.000 2.531 192 R HA 0.250 4.591 4.340 0.001 0.000 0.316 192 R C 1.287 177.558 176.300 -0.048 0.000 0.955 192 R CA 0.562 56.593 56.100 -0.114 0.000 1.120 192 R CB 0.724 30.990 30.300 -0.056 0.000 1.361 192 R HN 0.871 nan 8.270 nan 0.000 0.534 193 T N -0.991 113.548 114.554 -0.025 0.000 2.795 193 T HA 0.028 4.379 4.350 0.001 0.000 0.314 193 T C 1.436 176.153 174.700 0.028 0.000 1.069 193 T CA -0.143 61.961 62.100 0.006 0.000 1.071 193 T CB 0.840 69.718 68.868 0.017 0.000 0.988 193 T HN -0.042 nan 8.240 nan 0.000 0.543 194 M N 1.168 120.795 119.600 0.045 0.000 2.358 194 M HA -0.018 4.462 4.480 0.001 0.000 0.264 194 M C 2.453 178.842 176.300 0.148 0.000 1.064 194 M CA 1.668 56.993 55.300 0.042 0.000 1.093 194 M CB -0.814 31.790 32.600 0.007 0.000 1.401 194 M HN 0.983 nan 8.290 nan 0.000 0.440 195 G N -0.527 108.425 108.800 0.253 0.000 2.417 195 G HA2 -0.140 3.820 3.960 0.001 0.000 0.212 195 G HA3 -0.140 3.820 3.960 0.001 0.000 0.212 195 G C 1.493 176.679 174.900 0.477 0.000 1.187 195 G CA 0.489 45.850 45.100 0.435 0.000 0.804 195 G HN 0.440 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 -0.064 4.397 4.460 0.001 0.000 0.276 196 C C 2.734 177.816 174.990 0.154 0.000 1.222 196 C CA 0.786 59.955 59.018 0.252 0.000 1.746 196 C CB -1.048 26.692 27.740 0.000 0.000 2.039 196 C HN 0.405 nan 8.230 nan 0.000 0.470 197 L N 1.650 122.894 121.223 0.035 0.000 2.127 197 L HA -0.116 4.224 4.340 0.001 0.000 0.211 197 L C 2.564 179.381 176.870 -0.089 0.000 1.089 197 L CA 2.146 56.941 54.840 -0.076 0.000 0.757 197 L CB -0.799 41.219 42.059 -0.069 0.000 0.899 197 L HN 0.313 nan 8.230 nan 0.000 0.434 198 A N -1.595 121.216 122.820 -0.014 0.000 1.972 198 A HA -0.198 4.122 4.320 0.001 0.000 0.219 198 A C 2.243 179.849 177.584 0.036 0.000 1.169 198 A CA 2.012 54.007 52.037 -0.071 0.000 0.635 198 A CB -1.066 17.775 19.000 -0.265 0.000 0.810 198 A HN 0.588 nan 8.150 nan 0.000 0.446 199 T N -4.020 110.646 114.554 0.188 0.000 3.081 199 T HA 0.141 4.492 4.350 0.001 0.000 0.250 199 T C 0.659 175.498 174.700 0.232 0.000 1.100 199 T CA 0.703 63.016 62.100 0.354 0.000 1.038 199 T CB -0.369 68.763 68.868 0.439 0.000 0.962 199 T HN 0.154 nan 8.240 nan 0.000 0.516 200 T N 2.749 117.204 114.554 -0.165 0.000 2.889 200 T HA 0.317 4.668 4.350 0.001 0.000 0.291 200 T C -0.381 173.930 174.700 -0.648 0.000 0.995 200 T CA -0.387 61.540 62.100 -0.288 0.000 1.092 200 T CB 0.364 68.989 68.868 -0.405 0.000 0.954 200 T HN 0.397 nan 8.240 nan 0.000 0.506 201 H N 1.578 120.714 119.070 0.111 0.000 3.083 201 H HA 0.192 4.748 4.556 0.001 0.000 0.217 201 H C 0.875 176.274 175.328 0.119 0.000 1.397 201 H CA -0.204 55.912 56.048 0.114 0.000 1.248 201 H CB 0.246 30.081 29.762 0.121 0.000 2.199 201 H HN 0.645 nan 8.280 nan 0.000 0.521 202 S N -0.001 115.821 115.700 0.204 0.000 2.384 202 S HA 0.143 4.614 4.470 0.001 0.000 0.217 202 S C 0.746 175.363 174.600 0.029 0.000 1.041 202 S CA 0.149 58.463 58.200 0.190 0.000 0.948 202 S CB 1.315 64.774 63.200 0.432 0.000 0.872 202 S HN 0.228 nan 8.310 nan 0.000 0.512 203 K N -0.453 119.887 120.400 -0.100 0.000 2.550 203 K HA 0.627 4.947 4.320 0.001 0.000 0.252 203 K C 0.341 176.828 176.600 -0.189 0.000 0.943 203 K CA -0.000 56.130 56.287 -0.261 0.000 0.806 203 K CB 1.724 33.855 32.500 -0.616 0.000 1.289 203 K HN 0.156 nan 8.250 nan 0.000 0.435 204 A N 3.608 126.378 122.820 -0.083 0.000 1.948 204 A HA -0.174 4.147 4.320 0.001 0.000 0.220 204 A C 1.669 179.249 177.584 -0.007 0.000 1.177 204 A CA 1.588 53.612 52.037 -0.021 0.000 0.636 204 A CB -0.406 18.591 19.000 -0.005 0.000 0.815 204 A HN 0.733 nan 8.150 nan 0.000 0.449 205 I N -0.160 120.390 120.570 -0.034 0.000 2.454 205 I HA -0.241 3.929 4.170 0.001 0.000 0.254 205 I C 2.077 178.284 176.117 0.151 0.000 1.156 205 I CA 1.616 62.942 61.300 0.042 0.000 1.433 205 I CB -0.534 37.494 38.000 0.046 0.000 1.082 205 I HN 0.526 nan 8.210 nan 0.000 0.432 206 H N -0.467 118.637 119.070 0.057 0.000 2.462 206 H HA -0.011 4.546 4.556 0.001 0.000 0.292 206 H C 1.550 176.892 175.328 0.024 0.000 1.049 206 H CA 0.713 56.801 56.048 0.068 0.000 1.334 206 H CB 0.240 30.080 29.762 0.129 0.000 1.404 206 H HN 0.250 nan 8.280 nan 0.000 0.544 207 K N 0.475 120.954 120.400 0.132 0.000 2.365 207 K HA 0.132 4.452 4.320 0.001 0.000 0.195 207 K C 0.787 177.401 176.600 0.023 0.000 1.079 207 K CA -0.134 56.182 56.287 0.048 0.000 0.979 207 K CB 0.638 33.151 32.500 0.022 0.000 0.929 207 K HN 0.159 nan 8.250 nan 0.000 0.523 208 I N 2.958 123.547 120.570 0.032 0.000 2.710 208 I HA -0.166 4.004 4.170 0.001 0.000 0.286 208 I C -0.322 175.799 176.117 0.007 0.000 1.181 208 I CA 1.063 62.372 61.300 0.016 0.000 1.430 208 I CB 0.303 38.314 38.000 0.019 0.000 1.367 208 I HN 0.327 nan 8.210 nan 0.000 0.577 209 D N 4.239 124.636 120.400 -0.005 0.000 2.911 209 D HA -0.160 4.480 4.640 0.001 0.000 0.199 209 D C -0.483 175.801 176.300 -0.027 0.000 1.041 209 D CA 0.897 54.889 54.000 -0.013 0.000 1.013 209 D CB -0.798 39.999 40.800 -0.005 0.000 1.093 209 D HN 0.192 nan 8.370 nan 0.000 0.431 210 I N 1.663 122.213 120.570 -0.034 0.000 2.336 210 I HA 0.315 4.486 4.170 0.001 0.000 0.292 210 I C -1.621 174.441 176.117 -0.091 0.000 0.991 210 I CA -2.126 59.140 61.300 -0.056 0.000 1.227 210 I CB 0.264 38.235 38.000 -0.049 0.000 1.366 210 I HN -0.283 nan 8.210 nan 0.000 0.466 211 P HA 0.191 nan 4.420 nan 0.000 0.268 211 P C -0.100 177.048 177.300 -0.253 0.000 1.208 211 P CA 0.078 63.071 63.100 -0.177 0.000 0.777 211 P CB 0.896 32.478 31.700 -0.196 0.000 0.875 212 S N 0.363 115.870 115.700 -0.322 0.000 2.840 212 S HA 0.726 5.197 4.470 0.001 0.000 0.307 212 S C -1.668 172.567 174.600 -0.607 0.000 1.180 212 S CA -0.713 57.255 58.200 -0.388 0.000 0.846 212 S CB 0.365 63.444 63.200 -0.201 0.000 1.233 212 S HN 0.173 nan 8.310 nan 0.000 0.548 213 F N 1.535 121.195 119.950 -0.483 0.000 2.480 213 F HA 0.362 4.890 4.527 0.001 0.000 0.329 213 F C 0.016 175.531 175.800 -0.476 0.000 1.091 213 F CA -0.679 56.904 58.000 -0.696 0.000 0.972 213 F CB 1.473 39.443 39.000 -1.717 0.000 1.150 213 F HN 0.523 nan 8.300 nan 0.000 0.467 214 D N 3.506 123.919 120.400 0.021 0.000 2.508 214 D HA 0.062 4.702 4.640 0.001 0.000 0.224 214 D C -1.237 175.350 176.300 0.478 0.000 1.171 214 D CA 0.065 54.187 54.000 0.202 0.000 1.006 214 D CB -0.105 40.827 40.800 0.219 0.000 1.073 214 D HN 0.152 nan 8.370 nan 0.000 0.513 215 W N 3.397 124.790 121.300 0.155 0.000 2.706 215 W HA 0.407 5.067 4.660 0.000 0.000 0.346 215 W C -2.031 174.339 176.519 -0.249 0.000 1.071 215 W CA -3.051 54.265 57.345 -0.047 0.000 1.206 215 W CB 0.377 29.809 29.460 -0.047 0.000 1.413 215 W HN 0.181 nan 8.180 nan 0.000 0.542 216 P HA 0.241 nan 4.420 nan 0.000 0.271 216 P C -0.494 176.652 177.300 -0.257 0.000 1.216 216 P CA 0.393 63.157 63.100 -0.560 0.000 0.771 216 P CB 1.145 32.320 31.700 -0.875 0.000 0.864 217 I N 1.929 122.374 120.570 -0.208 0.000 2.436 217 I HA 0.557 4.727 4.170 0.001 0.000 0.289 217 I C 0.185 176.162 176.117 -0.233 0.000 1.010 217 I CA -0.845 60.297 61.300 -0.263 0.000 1.098 217 I CB 2.003 39.797 38.000 -0.342 0.000 1.266 217 I HN 0.314 nan 8.210 nan 0.000 0.434 218 A N 7.743 130.375 122.820 -0.313 0.000 2.356 218 A HA 0.930 5.250 4.320 0.001 0.000 0.323 218 A C -2.723 174.869 177.584 0.015 0.000 1.119 218 A CA -1.818 50.076 52.037 -0.239 0.000 0.790 218 A CB 1.060 19.761 19.000 -0.498 0.000 1.273 218 A HN 0.390 nan 8.150 nan 0.000 0.452 219 P HA 0.299 nan 4.420 nan 0.000 0.275 219 P C -1.014 176.574 177.300 0.480 0.000 1.227 219 P CA 0.107 63.355 63.100 0.246 0.000 0.781 219 P CB 0.376 32.152 31.700 0.128 0.000 0.906 220 F N 4.354 124.462 119.950 0.264 0.000 2.421 220 F HA 0.471 4.999 4.527 0.001 0.000 0.337 220 F C -2.127 173.611 175.800 -0.103 0.000 1.105 220 F CA -2.774 55.270 58.000 0.073 0.000 1.049 220 F CB 0.893 39.923 39.000 0.050 0.000 1.139 220 F HN 0.185 nan 8.300 nan 0.000 0.479 221 P HA -0.022 nan 4.420 nan 0.000 0.263 221 P C -1.204 175.963 177.300 -0.221 0.000 1.175 221 P CA 0.260 62.996 63.100 -0.608 0.000 0.761 221 P CB 0.363 31.456 31.700 -1.011 0.000 0.794 222 R N 3.935 124.376 120.500 -0.099 0.000 2.310 222 R HA 0.348 4.689 4.340 0.001 0.000 0.316 222 R C -0.399 175.866 176.300 -0.059 0.000 1.004 222 R CA -0.582 55.521 56.100 0.006 0.000 0.900 222 R CB 0.138 30.460 30.300 0.038 0.000 1.152 222 R HN 0.459 nan 8.270 nan 0.000 0.513 223 L N 3.707 124.905 121.223 -0.042 0.000 2.436 223 L HA 0.340 4.680 4.340 0.001 0.000 0.265 223 L C 0.325 177.028 176.870 -0.278 0.000 1.168 223 L CA -0.239 54.473 54.840 -0.213 0.000 0.815 223 L CB 0.823 42.688 42.059 -0.323 0.000 1.109 223 L HN 0.437 nan 8.230 nan 0.000 0.462 224 K N 1.693 121.790 120.400 -0.505 0.000 2.138 224 K HA 0.528 4.848 4.320 0.001 0.000 0.263 224 K C -1.480 174.745 176.600 -0.625 0.000 0.965 224 K CA -0.582 55.310 56.287 -0.657 0.000 0.868 224 K CB 1.612 33.293 32.500 -1.365 0.000 1.083 224 K HN 0.250 nan 8.250 nan 0.000 0.443 225 Y N 0.980 121.191 120.300 -0.149 0.000 2.524 225 Y HA 0.322 4.873 4.550 0.000 0.000 0.344 225 Y C -1.992 174.065 175.900 0.262 0.000 1.012 225 Y CA -2.438 55.721 58.100 0.099 0.000 1.068 225 Y CB 1.008 39.499 38.460 0.052 0.000 1.249 225 Y HN 0.490 nan 8.280 nan 0.000 0.468 226 P HA 0.162 nan 4.420 nan 0.000 0.272 226 P C 0.493 177.928 177.300 0.225 0.000 1.230 226 P CA -0.167 63.123 63.100 0.317 0.000 0.788 226 P CB 0.879 32.698 31.700 0.199 0.000 0.949 227 L N 0.928 122.214 121.223 0.106 0.000 2.046 227 L HA -0.231 4.110 4.340 0.001 0.000 0.208 227 L C 2.191 179.090 176.870 0.048 0.000 1.077 227 L CA 1.716 56.553 54.840 -0.005 0.000 0.747 227 L CB -1.001 41.044 42.059 -0.023 0.000 0.896 227 L HN 0.467 nan 8.230 nan 0.000 0.432 228 E N 0.422 120.654 120.200 0.052 0.000 2.171 228 E HA -0.273 4.077 4.350 0.001 0.000 0.197 228 E C 1.674 178.258 176.600 -0.027 0.000 0.997 228 E CA 1.617 58.029 56.400 0.020 0.000 0.810 228 E CB -0.318 29.397 29.700 0.025 0.000 0.738 228 E HN 0.534 nan 8.360 nan 0.000 0.467 229 E N -0.989 119.180 120.200 -0.051 0.000 2.474 229 E HA 0.096 4.446 4.350 0.001 0.000 0.194 229 E C 0.251 176.536 176.600 -0.524 0.000 1.041 229 E CA 0.104 56.341 56.400 -0.271 0.000 0.874 229 E CB 0.238 29.733 29.700 -0.341 0.000 0.914 229 E HN 0.301 nan 8.360 nan 0.000 0.498 230 F N -1.044 118.877 119.950 -0.049 0.000 2.775 230 F HA 0.098 4.626 4.527 0.001 0.000 0.313 230 F C 1.406 177.165 175.800 -0.069 0.000 1.121 230 F CA -0.277 57.685 58.000 -0.064 0.000 1.206 230 F CB 0.689 39.631 39.000 -0.096 0.000 1.052 230 F HN -0.166 nan 8.300 nan 0.000 0.524 231 V N 0.341 120.289 119.914 0.056 0.000 2.236 231 V HA -0.443 3.677 4.120 0.001 0.000 0.255 231 V C 2.441 178.552 176.094 0.029 0.000 1.068 231 V CA 2.548 64.864 62.300 0.027 0.000 1.044 231 V CB -0.812 31.013 31.823 0.004 0.000 0.653 231 V HN 0.273 nan 8.190 nan 0.000 0.448 232 K N -1.119 119.297 120.400 0.027 0.000 2.002 232 K HA -0.211 4.110 4.320 0.001 0.000 0.209 232 K C 2.074 178.696 176.600 0.037 0.000 1.048 232 K CA 1.782 58.083 56.287 0.024 0.000 0.930 232 K CB -0.608 31.902 32.500 0.017 0.000 0.714 232 K HN 0.758 nan 8.250 nan 0.000 0.438 233 E N 0.691 120.940 120.200 0.081 0.000 2.049 233 E HA -0.159 4.191 4.350 0.001 0.000 0.198 233 E C 2.073 178.683 176.600 0.016 0.000 1.007 233 E CA 1.698 58.148 56.400 0.082 0.000 0.809 233 E CB -0.332 29.488 29.700 0.200 0.000 0.749 233 E HN 0.264 nan 8.360 nan 0.000 0.450 234 N N 0.283 118.990 118.700 0.012 0.000 2.223 234 N HA -0.145 4.595 4.740 0.001 0.000 0.185 234 N C 1.698 177.171 175.510 -0.062 0.000 1.016 234 N CA 0.896 53.909 53.050 -0.063 0.000 0.863 234 N CB -0.141 38.297 38.487 -0.081 0.000 0.983 234 N HN 0.246 nan 8.380 nan 0.000 0.429 235 Q N 0.310 120.094 119.800 -0.026 0.000 2.030 235 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 235 Q C 2.561 178.547 176.000 -0.023 0.000 0.986 235 Q CA 2.465 58.256 55.803 -0.020 0.000 0.843 235 Q CB -0.324 28.411 28.738 -0.004 0.000 0.904 235 Q HN 0.587 nan 8.270 nan 0.000 0.420 236 Q N 0.858 120.649 119.800 -0.016 0.000 2.124 236 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 236 Q C 1.659 177.642 176.000 -0.027 0.000 0.977 236 Q CA 1.855 57.651 55.803 -0.013 0.000 0.850 236 Q CB -0.681 28.056 28.738 -0.001 0.000 0.901 236 Q HN 0.488 nan 8.270 nan 0.000 0.429 237 E N 0.638 120.808 120.200 -0.051 0.000 2.051 237 E HA -0.190 4.160 4.350 0.001 0.000 0.192 237 E C 1.942 178.476 176.600 -0.109 0.000 0.991 237 E CA 1.841 58.193 56.400 -0.080 0.000 0.799 237 E CB -0.164 29.468 29.700 -0.113 0.000 0.748 237 E HN 0.789 nan 8.360 nan 0.000 0.449 238 E N 0.040 120.158 120.200 -0.137 0.000 2.058 238 E HA -0.232 4.118 4.350 0.001 0.000 0.194 238 E C 2.133 178.746 176.600 0.021 0.000 0.997 238 E CA 1.101 57.417 56.400 -0.139 0.000 0.801 238 E CB -0.325 29.311 29.700 -0.107 0.000 0.746 238 E HN 0.426 nan 8.360 nan 0.000 0.450 239 A N 1.865 124.692 122.820 0.012 0.000 1.908 239 A HA -0.253 4.067 4.320 0.001 0.000 0.218 239 A C 2.143 179.743 177.584 0.026 0.000 1.181 239 A CA 1.814 53.866 52.037 0.024 0.000 0.627 239 A CB -0.610 18.395 19.000 0.008 0.000 0.818 239 A HN 0.169 nan 8.150 nan 0.000 0.445 240 R N -0.590 119.916 120.500 0.010 0.000 2.083 240 R HA -0.176 4.164 4.340 0.001 0.000 0.237 240 R C 2.152 178.473 176.300 0.034 0.000 1.137 240 R CA 2.121 58.229 56.100 0.013 0.000 0.951 240 R CB -0.936 29.365 30.300 0.001 0.000 0.851 240 R HN 0.505 nan 8.270 nan 0.000 0.434 241 C N 0.915 120.239 119.300 0.041 0.000 2.436 241 C HA -0.060 4.400 4.460 0.001 0.000 0.277 241 C C 2.737 177.829 174.990 0.170 0.000 1.241 241 C CA 0.723 59.803 59.018 0.103 0.000 1.721 241 C CB -1.013 26.762 27.740 0.059 0.000 2.043 241 C HN 0.540 nan 8.230 nan 0.000 0.472 242 L N 0.877 122.210 121.223 0.184 0.000 2.043 242 L HA -0.194 4.147 4.340 0.001 0.000 0.212 242 L C 3.005 179.904 176.870 0.048 0.000 1.075 242 L CA 2.319 57.222 54.840 0.105 0.000 0.752 242 L CB -1.115 40.963 42.059 0.031 0.000 0.891 242 L HN 0.576 nan 8.230 nan 0.000 0.432 243 E N 0.401 120.624 120.200 0.039 0.000 2.077 243 E HA -0.256 4.095 4.350 0.001 0.000 0.193 243 E C 1.932 178.540 176.600 0.013 0.000 0.989 243 E CA 1.500 57.911 56.400 0.019 0.000 0.800 243 E CB -0.648 29.062 29.700 0.017 0.000 0.746 243 E HN 0.648 nan 8.360 nan 0.000 0.452 244 E N -0.105 120.111 120.200 0.026 0.000 2.153 244 E HA -0.089 4.261 4.350 0.001 0.000 0.194 244 E C 2.307 178.897 176.600 -0.017 0.000 0.988 244 E CA 1.042 57.449 56.400 0.012 0.000 0.811 244 E CB -0.072 29.643 29.700 0.026 0.000 0.746 244 E HN 0.404 nan 8.360 nan 0.000 0.466 245 V N 1.205 121.116 119.914 -0.005 0.000 2.237 245 V HA -0.283 3.837 4.120 0.001 0.000 0.245 245 V C 2.310 178.344 176.094 -0.100 0.000 1.046 245 V CA 2.130 64.391 62.300 -0.064 0.000 1.007 245 V CB -0.457 31.368 31.823 0.004 0.000 0.638 245 V HN 0.251 nan 8.190 nan 0.000 0.445 246 E N 0.057 120.208 120.200 -0.081 0.000 2.049 246 E HA -0.289 4.061 4.350 0.001 0.000 0.198 246 E C 1.917 178.424 176.600 -0.155 0.000 1.007 246 E CA 1.931 58.243 56.400 -0.147 0.000 0.809 246 E CB -0.155 29.512 29.700 -0.055 0.000 0.749 246 E HN 0.632 nan 8.360 nan 0.000 0.450 247 D N 0.341 120.697 120.400 -0.073 0.000 2.106 247 D HA -0.209 4.431 4.640 0.001 0.000 0.191 247 D C 2.152 178.431 176.300 -0.036 0.000 0.997 247 D CA 0.945 54.919 54.000 -0.043 0.000 0.834 247 D CB -0.468 40.325 40.800 -0.012 0.000 0.956 247 D HN 0.251 nan 8.370 nan 0.000 0.448 248 L N 0.627 121.826 121.223 -0.040 0.000 2.013 248 L HA -0.215 4.125 4.340 0.001 0.000 0.212 248 L C 2.610 179.480 176.870 -0.000 0.000 1.073 248 L CA 0.966 55.800 54.840 -0.010 0.000 0.753 248 L CB -0.358 41.636 42.059 -0.108 0.000 0.890 248 L HN 0.060 nan 8.230 nan 0.000 0.432 249 I N -1.208 119.289 120.570 -0.121 0.000 2.127 249 I HA -0.318 3.852 4.170 0.001 0.000 0.241 249 I C 2.466 178.542 176.117 -0.068 0.000 1.075 249 I CA 1.344 62.556 61.300 -0.147 0.000 1.334 249 I CB -0.483 37.326 38.000 -0.319 0.000 1.040 249 I HN 0.052 nan 8.210 nan 0.000 0.405 250 V N 0.979 120.828 119.914 -0.108 0.000 2.287 250 V HA -0.339 3.781 4.120 0.001 0.000 0.248 250 V C 2.576 178.681 176.094 0.018 0.000 1.053 250 V CA 2.095 64.370 62.300 -0.041 0.000 1.027 250 V CB -0.754 31.046 31.823 -0.039 0.000 0.646 250 V HN 0.420 nan 8.190 nan 0.000 0.447 251 K N -1.059 119.371 120.400 0.049 0.000 2.074 251 K HA -0.247 4.074 4.320 0.001 0.000 0.209 251 K C 2.145 178.739 176.600 -0.010 0.000 1.048 251 K CA 2.211 58.524 56.287 0.043 0.000 0.926 251 K CB -0.277 32.289 32.500 0.110 0.000 0.713 251 K HN 0.518 nan 8.250 nan 0.000 0.444 252 Y N -0.255 120.023 120.300 -0.037 0.000 2.395 252 Y HA -0.115 4.436 4.550 0.001 0.000 0.293 252 Y C 2.728 178.612 175.900 -0.027 0.000 1.123 252 Y CA 0.853 58.938 58.100 -0.026 0.000 1.227 252 Y CB -0.246 38.190 38.460 -0.041 0.000 1.012 252 Y HN -0.040 nan 8.280 nan 0.000 0.552 253 R N 0.818 121.368 120.500 0.083 0.000 2.081 253 R HA -0.124 4.216 4.340 0.001 0.000 0.235 253 R C 1.967 178.279 176.300 0.019 0.000 1.131 253 R CA 1.892 58.016 56.100 0.039 0.000 0.960 253 R CB -0.535 29.787 30.300 0.037 0.000 0.856 253 R HN 0.455 nan 8.270 nan 0.000 0.436 254 K N -0.045 120.353 120.400 -0.002 0.000 2.155 254 K HA 0.033 4.353 4.320 0.001 0.000 0.203 254 K C 2.303 178.872 176.600 -0.051 0.000 1.052 254 K CA 1.455 57.730 56.287 -0.021 0.000 0.948 254 K CB -0.105 32.380 32.500 -0.025 0.000 0.728 254 K HN 0.222 nan 8.250 nan 0.000 0.448 255 K N 1.081 121.414 120.400 -0.112 0.000 2.574 255 K HA -0.022 4.299 4.320 0.001 0.000 0.193 255 K C -0.159 176.404 176.600 -0.061 0.000 1.035 255 K CA 0.457 56.653 56.287 -0.151 0.000 0.982 255 K CB 0.038 32.317 32.500 -0.369 0.000 0.795 255 K HN 0.048 nan 8.250 nan 0.000 0.491 256 K N 0.272 120.667 120.400 -0.009 0.000 3.071 256 K HA -0.209 4.111 4.320 0.001 0.000 0.265 256 K C -0.806 175.848 176.600 0.089 0.000 1.060 256 K CA 0.817 57.132 56.287 0.046 0.000 0.767 256 K CB -1.129 31.393 32.500 0.038 0.000 1.241 256 K HN 0.176 nan 8.250 nan 0.000 0.486 257 K N 0.978 121.439 120.400 0.102 0.000 3.205 257 K HA 0.103 4.423 4.320 0.001 0.000 0.202 257 K C -0.421 176.285 176.600 0.177 0.000 1.160 257 K CA -0.336 56.067 56.287 0.194 0.000 0.995 257 K CB 0.974 33.635 32.500 0.268 0.000 1.041 257 K HN 0.050 nan 8.250 nan 0.000 0.507 258 T N 1.149 115.746 114.554 0.071 0.000 2.872 258 T HA -0.080 4.270 4.350 0.001 0.000 0.292 258 T C 0.571 175.098 174.700 -0.288 0.000 1.036 258 T CA 0.228 62.229 62.100 -0.165 0.000 1.136 258 T CB 0.565 69.146 68.868 -0.479 0.000 1.052 258 T HN -0.007 nan 8.240 nan 0.000 0.512 259 V N 3.852 123.607 119.914 -0.265 0.000 2.370 259 V HA 0.288 4.408 4.120 0.001 0.000 0.257 259 V C 1.259 177.105 176.094 -0.414 0.000 1.064 259 V CA -0.007 62.108 62.300 -0.309 0.000 0.975 259 V CB 0.086 31.779 31.823 -0.216 0.000 1.067 259 V HN 1.136 nan 8.190 nan 0.000 0.485 260 A N 4.155 126.673 122.820 -0.503 0.000 1.970 260 A HA 0.505 4.825 4.320 0.001 0.000 0.216 260 A C 1.187 178.732 177.584 -0.064 0.000 1.170 260 A CA 1.077 52.825 52.037 -0.481 0.000 0.645 260 A CB -0.004 18.816 19.000 -0.300 0.000 0.816 260 A HN 0.956 nan 8.150 nan 0.000 0.447 261 G N -1.577 107.091 108.800 -0.221 0.000 2.692 261 G HA2 0.547 4.507 3.960 0.001 0.000 0.291 261 G HA3 0.547 4.507 3.960 0.001 0.000 0.291 261 G C -1.342 173.444 174.900 -0.190 0.000 1.423 261 G CA -0.590 44.413 45.100 -0.161 0.000 0.843 261 G HN 0.108 nan 8.290 nan 0.000 0.486 262 I N 0.963 121.498 120.570 -0.058 0.000 2.465 262 I HA 0.498 4.668 4.170 0.001 0.000 0.291 262 I C -0.611 175.498 176.117 -0.013 0.000 1.014 262 I CA -0.795 60.512 61.300 0.011 0.000 1.093 262 I CB 2.190 40.324 38.000 0.224 0.000 1.267 262 I HN 0.354 nan 8.210 nan 0.000 0.431 263 I N 7.052 127.619 120.570 -0.006 0.000 2.474 263 I HA 0.703 4.873 4.170 0.001 0.000 0.294 263 I C -1.485 174.762 176.117 0.216 0.000 1.005 263 I CA -0.595 60.676 61.300 -0.048 0.000 1.113 263 I CB 1.906 39.785 38.000 -0.201 0.000 1.289 263 I HN 0.388 nan 8.210 nan 0.000 0.436 264 V N 6.592 126.631 119.914 0.208 0.000 3.120 264 V HA 0.439 4.559 4.120 0.001 0.000 0.303 264 V C -1.251 175.060 176.094 0.361 0.000 1.238 264 V CA -0.432 62.127 62.300 0.431 0.000 1.008 264 V CB 2.658 34.773 31.823 0.487 0.000 1.064 264 V HN 0.836 nan 8.190 nan 0.000 0.434 265 E N 5.517 125.932 120.200 0.358 0.000 2.216 265 E HA 0.367 4.717 4.350 0.001 0.000 0.279 265 E C -2.043 174.682 176.600 0.209 0.000 0.997 265 E CA -1.673 54.856 56.400 0.215 0.000 0.817 265 E CB 1.836 31.597 29.700 0.102 0.000 1.096 265 E HN 0.470 nan 8.360 nan 0.000 0.393 266 P HA -0.129 nan 4.420 nan 0.000 0.217 266 P C -0.307 176.994 177.300 0.002 0.000 1.148 266 P CA 1.364 64.379 63.100 -0.142 0.000 0.828 266 P CB 0.288 31.871 31.700 -0.195 0.000 0.783 267 I N -1.484 119.045 120.570 -0.068 0.000 2.534 267 I HA 0.154 4.324 4.170 0.001 0.000 0.288 267 I C -0.244 175.813 176.117 -0.101 0.000 1.077 267 I CA -0.830 60.391 61.300 -0.130 0.000 1.051 267 I CB 2.340 40.082 38.000 -0.430 0.000 1.234 267 I HN -0.308 nan 8.210 nan 0.000 0.425 268 Q N 3.936 123.626 119.800 -0.184 0.000 2.286 268 Q HA 0.230 4.570 4.340 0.001 0.000 0.267 268 Q C 0.204 176.184 176.000 -0.034 0.000 1.028 268 Q CA -0.079 55.608 55.803 -0.193 0.000 0.901 268 Q CB 1.467 29.960 28.738 -0.408 0.000 1.183 268 Q HN 0.701 nan 8.270 nan 0.000 0.392 269 S N 2.321 118.036 115.700 0.024 0.000 2.338 269 S HA -0.068 4.402 4.470 0.001 0.000 0.197 269 S C 1.317 175.906 174.600 -0.020 0.000 0.990 269 S CA 0.080 58.319 58.200 0.064 0.000 0.920 269 S CB 0.128 63.392 63.200 0.107 0.000 0.903 269 S HN 0.583 nan 8.310 nan 0.000 0.542 270 E N 1.453 121.606 120.200 -0.077 0.000 2.160 270 E HA -0.081 4.269 4.350 0.001 0.000 0.195 270 E C 1.960 178.544 176.600 -0.026 0.000 0.991 270 E CA 1.066 57.389 56.400 -0.128 0.000 0.810 270 E CB -0.908 28.565 29.700 -0.379 0.000 0.742 270 E HN 0.554 nan 8.360 nan 0.000 0.466 271 G N -0.023 108.789 108.800 0.020 0.000 2.625 271 G HA2 0.095 4.055 3.960 0.001 0.000 0.214 271 G HA3 0.095 4.055 3.960 0.001 0.000 0.214 271 G C 0.855 175.762 174.900 0.012 0.000 1.132 271 G CA 0.565 45.686 45.100 0.034 0.000 0.782 271 G HN 0.428 nan 8.290 nan 0.000 0.538 272 G N 0.182 108.980 108.800 -0.003 0.000 2.441 272 G HA2 -0.002 3.958 3.960 0.001 0.000 0.139 272 G HA3 -0.002 3.958 3.960 0.001 0.000 0.139 272 G C -0.290 174.631 174.900 0.034 0.000 1.067 272 G CA -0.169 44.929 45.100 -0.002 0.000 0.766 272 G HN 0.268 nan 8.290 nan 0.000 0.484 273 D N 0.088 120.516 120.400 0.046 0.000 2.886 273 D HA -0.153 4.487 4.640 0.001 0.000 0.221 273 D C 0.308 176.739 176.300 0.218 0.000 1.227 273 D CA 1.260 55.340 54.000 0.134 0.000 0.746 273 D CB -0.387 40.510 40.800 0.162 0.000 0.935 273 D HN 0.524 nan 8.370 nan 0.000 0.399 274 N N 1.750 120.529 118.700 0.132 0.000 2.422 274 N HA 0.184 4.924 4.740 0.001 0.000 0.266 274 N C 0.022 175.738 175.510 0.344 0.000 1.007 274 N CA -0.111 53.096 53.050 0.262 0.000 0.941 274 N CB 0.874 39.453 38.487 0.154 0.000 1.115 274 N HN 0.396 nan 8.380 nan 0.000 0.492 275 H N 0.201 119.499 119.070 0.381 0.000 2.544 275 H HA 0.751 5.308 4.556 0.001 0.000 0.342 275 H C -0.389 175.116 175.328 0.294 0.000 1.185 275 H CA -0.875 55.406 56.048 0.388 0.000 1.264 275 H CB 2.067 32.010 29.762 0.302 0.000 1.607 275 H HN 0.571 nan 8.280 nan 0.000 0.550 276 A N 0.932 123.984 122.820 0.386 0.000 2.593 276 A HA 0.428 4.748 4.320 0.001 0.000 0.290 276 A C -0.396 177.311 177.584 0.204 0.000 1.126 276 A CA -0.653 51.371 52.037 -0.022 0.000 0.695 276 A CB 1.221 19.796 19.000 -0.708 0.000 1.290 276 A HN 0.702 nan 8.150 nan 0.000 0.414 277 S N -0.023 115.722 115.700 0.074 0.000 2.592 277 S HA 0.252 4.722 4.470 0.001 0.000 0.271 277 S C -0.023 174.754 174.600 0.294 0.000 1.326 277 S CA 0.109 58.411 58.200 0.171 0.000 1.024 277 S CB 0.701 63.951 63.200 0.084 0.000 0.921 277 S HN 0.523 nan 8.310 nan 0.000 0.527 278 D N 1.094 121.680 120.400 0.309 0.000 2.178 278 D HA -0.121 4.520 4.640 0.001 0.000 0.201 278 D C 1.398 177.760 176.300 0.103 0.000 0.980 278 D CA 1.622 55.807 54.000 0.309 0.000 0.842 278 D CB -0.537 40.484 40.800 0.367 0.000 0.948 278 D HN 0.867 nan 8.370 nan 0.000 0.472 279 D N -0.341 120.113 120.400 0.089 0.000 2.123 279 D HA -0.205 4.435 4.640 0.001 0.000 0.196 279 D C 1.889 178.151 176.300 -0.064 0.000 0.992 279 D CA 0.686 54.695 54.000 0.015 0.000 0.833 279 D CB -0.230 40.587 40.800 0.029 0.000 0.954 279 D HN 0.128 nan 8.370 nan 0.000 0.455 280 F N 0.085 119.911 119.950 -0.207 0.000 2.046 280 F HA -0.165 4.362 4.527 0.001 0.000 0.297 280 F C 1.852 177.359 175.800 -0.488 0.000 1.123 280 F CA 1.614 59.389 58.000 -0.375 0.000 1.199 280 F CB -0.803 37.873 39.000 -0.540 0.000 0.972 280 F HN -0.020 nan 8.300 nan 0.000 0.474 281 F N 0.587 120.218 119.950 -0.530 0.000 2.161 281 F HA -0.154 4.374 4.527 0.001 0.000 0.300 281 F C 2.603 177.875 175.800 -0.879 0.000 1.089 281 F CA 1.570 59.003 58.000 -0.946 0.000 1.282 281 F CB -0.599 37.417 39.000 -1.641 0.000 1.010 281 F HN -0.123 nan 8.300 nan 0.000 0.485 282 R N 0.467 120.704 120.500 -0.437 0.000 2.081 282 R HA -0.143 4.197 4.340 0.001 0.000 0.235 282 R C 2.118 178.233 176.300 -0.309 0.000 1.131 282 R CA 1.397 57.336 56.100 -0.269 0.000 0.960 282 R CB -0.308 29.931 30.300 -0.101 0.000 0.856 282 R HN 0.296 nan 8.270 nan 0.000 0.436 283 K N 0.356 120.551 120.400 -0.343 0.000 2.097 283 K HA -0.122 4.198 4.320 0.001 0.000 0.205 283 K C 2.040 178.398 176.600 -0.403 0.000 1.050 283 K CA 0.783 56.881 56.287 -0.314 0.000 0.938 283 K CB -0.221 32.120 32.500 -0.266 0.000 0.718 283 K HN 0.028 nan 8.250 nan 0.000 0.442 284 L N 1.864 122.722 121.223 -0.610 0.000 2.083 284 L HA -0.144 4.196 4.340 0.001 0.000 0.209 284 L C 2.316 178.787 176.870 -0.666 0.000 1.083 284 L CA 1.625 56.118 54.840 -0.578 0.000 0.752 284 L CB -0.458 41.188 42.059 -0.689 0.000 0.899 284 L HN 0.067 nan 8.230 nan 0.000 0.433 285 R N -0.222 119.753 120.500 -0.875 0.000 2.096 285 R HA -0.157 4.183 4.340 0.001 0.000 0.235 285 R C 1.759 177.736 176.300 -0.538 0.000 1.127 285 R CA 1.786 57.222 56.100 -1.108 0.000 0.968 285 R CB -0.506 29.372 30.300 -0.704 0.000 0.861 285 R HN 0.451 nan 8.270 nan 0.000 0.440 286 D N 0.375 120.570 120.400 -0.341 0.000 2.117 286 D HA -0.096 4.544 4.640 0.001 0.000 0.198 286 D C 2.018 178.232 176.300 -0.144 0.000 0.982 286 D CA 0.918 54.803 54.000 -0.192 0.000 0.828 286 D CB -0.214 40.499 40.800 -0.144 0.000 0.967 286 D HN 0.257 nan 8.370 nan 0.000 0.464 287 I N 0.415 120.897 120.570 -0.147 0.000 2.163 287 I HA -0.298 3.872 4.170 0.001 0.000 0.243 287 I C 2.507 178.664 176.117 0.067 0.000 1.085 287 I CA 0.921 62.216 61.300 -0.009 0.000 1.347 287 I CB -0.269 37.719 38.000 -0.020 0.000 1.044 287 I HN -0.043 nan 8.210 nan 0.000 0.408 288 S N 0.374 116.046 115.700 -0.048 0.000 2.359 288 S HA -0.292 4.178 4.470 0.001 0.000 0.223 288 S C 2.230 176.877 174.600 0.077 0.000 1.039 288 S CA 1.912 60.133 58.200 0.034 0.000 1.042 288 S CB -0.295 62.882 63.200 -0.038 0.000 0.915 288 S HN 0.317 nan 8.310 nan 0.000 0.439 289 R N 0.906 121.403 120.500 -0.006 0.000 2.073 289 R HA -0.117 4.224 4.340 0.001 0.000 0.234 289 R C 2.450 178.752 176.300 0.004 0.000 1.134 289 R CA 1.925 58.041 56.100 0.028 0.000 0.952 289 R CB -0.375 29.916 30.300 -0.016 0.000 0.850 289 R HN 0.457 nan 8.270 nan 0.000 0.433 290 K N -0.538 119.820 120.400 -0.071 0.000 2.113 290 K HA -0.193 4.127 4.320 0.001 0.000 0.208 290 K C 0.981 177.360 176.600 -0.369 0.000 1.047 290 K CA 1.759 57.915 56.287 -0.218 0.000 0.928 290 K CB -0.099 32.236 32.500 -0.274 0.000 0.716 290 K HN 0.428 nan 8.250 nan 0.000 0.446 291 H N -1.166 117.925 119.070 0.036 0.000 2.517 291 H HA 0.154 4.710 4.556 0.001 0.000 0.282 291 H C 0.792 176.188 175.328 0.114 0.000 1.023 291 H CA 0.608 56.689 56.048 0.055 0.000 1.169 291 H CB 0.840 30.624 29.762 0.037 0.000 1.454 291 H HN 0.563 nan 8.280 nan 0.000 0.556 292 G N 1.307 110.218 108.800 0.186 0.000 2.179 292 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 292 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 292 G C 0.228 175.423 174.900 0.491 0.000 1.010 292 G CA 0.359 45.620 45.100 0.269 0.000 0.736 292 G HN 0.424 nan 8.290 nan 0.000 0.513 293 C N 1.215 120.747 119.300 0.387 0.000 2.435 293 C HA 0.728 5.188 4.460 0.001 0.000 0.375 293 C C 1.345 176.541 174.990 0.343 0.000 1.281 293 C CA -0.297 58.933 59.018 0.353 0.000 1.963 293 C CB 0.191 28.049 27.740 0.195 0.000 2.490 293 C HN 1.084 nan 8.230 nan 0.000 0.557 294 A N 3.337 126.344 122.820 0.312 0.000 2.477 294 A HA 0.446 4.766 4.320 0.001 0.000 0.246 294 A C -0.530 177.074 177.584 0.032 0.000 1.078 294 A CA -0.003 52.031 52.037 -0.005 0.000 0.770 294 A CB -0.011 18.851 19.000 -0.230 0.000 1.011 294 A HN 0.785 nan 8.150 nan 0.000 0.494 295 F N 3.682 123.528 119.950 -0.173 0.000 2.334 295 F HA 0.448 4.975 4.527 0.000 0.000 0.367 295 F C -0.359 175.346 175.800 -0.158 0.000 1.115 295 F CA -1.058 56.882 58.000 -0.101 0.000 1.116 295 F CB 0.761 39.740 39.000 -0.034 0.000 1.230 295 F HN 0.465 nan 8.300 nan 0.000 0.484 296 L N 7.685 128.636 121.223 -0.453 0.000 2.262 296 L HA 0.508 4.848 4.340 0.001 0.000 0.288 296 L C -1.231 175.337 176.870 -0.504 0.000 1.035 296 L CA -0.647 53.928 54.840 -0.442 0.000 0.820 296 L CB 0.991 42.870 42.059 -0.301 0.000 1.204 296 L HN 0.300 nan 8.230 nan 0.000 0.424 297 V N 3.812 123.452 119.914 -0.455 0.000 2.394 297 V HA 0.213 4.333 4.120 0.001 0.000 0.282 297 V C -0.200 175.806 176.094 -0.147 0.000 1.031 297 V CA -0.588 61.536 62.300 -0.293 0.000 0.881 297 V CB 1.621 33.279 31.823 -0.275 0.000 0.982 297 V HN 0.606 nan 8.190 nan 0.000 0.451 298 D N 4.003 124.390 120.400 -0.022 0.000 2.467 298 D HA 0.189 4.829 4.640 0.001 0.000 0.220 298 D C 0.564 176.923 176.300 0.098 0.000 1.103 298 D CA -0.271 53.763 54.000 0.056 0.000 0.886 298 D CB 0.981 41.898 40.800 0.196 0.000 1.025 298 D HN 0.565 nan 8.370 nan 0.000 0.514 299 E N 2.753 123.016 120.200 0.105 0.000 2.394 299 E HA 0.038 4.388 4.350 0.001 0.000 0.191 299 E C 1.589 178.351 176.600 0.269 0.000 1.044 299 E CA -0.102 56.412 56.400 0.190 0.000 0.939 299 E CB 0.937 30.814 29.700 0.295 0.000 1.089 299 E HN 0.352 nan 8.360 nan 0.000 0.456 300 V N 0.901 120.940 119.914 0.209 0.000 2.324 300 V HA -0.310 3.810 4.120 0.001 0.000 0.250 300 V C 2.391 178.591 176.094 0.176 0.000 1.060 300 V CA 2.207 64.630 62.300 0.206 0.000 1.042 300 V CB -0.215 31.696 31.823 0.147 0.000 0.650 300 V HN 0.327 nan 8.190 nan 0.000 0.450 301 Q N -0.704 119.188 119.800 0.153 0.000 2.387 301 Q HA -0.089 4.251 4.340 0.001 0.000 0.212 301 Q C 2.242 178.355 176.000 0.188 0.000 0.925 301 Q CA 1.172 57.068 55.803 0.154 0.000 0.901 301 Q CB 0.174 29.010 28.738 0.163 0.000 1.020 301 Q HN 0.762 nan 8.270 nan 0.000 0.545 302 T N -2.165 112.434 114.554 0.076 0.000 3.035 302 T HA 0.120 4.470 4.350 0.001 0.000 0.268 302 T C 0.934 175.598 174.700 -0.059 0.000 1.109 302 T CA 0.366 62.385 62.100 -0.136 0.000 1.119 302 T CB -0.175 68.502 68.868 -0.318 0.000 0.900 302 T HN 0.243 nan 8.240 nan 0.000 0.503 303 G N -0.465 108.389 108.800 0.091 0.000 2.467 303 G HA2 0.459 4.419 3.960 0.001 0.000 0.257 303 G HA3 0.459 4.419 3.960 0.001 0.000 0.257 303 G C 0.820 175.533 174.900 -0.312 0.000 1.227 303 G CA -0.231 44.918 45.100 0.082 0.000 0.835 303 G HN 1.132 nan 8.290 nan 0.000 0.556 304 G N -0.800 107.449 108.800 -0.919 0.000 2.151 304 G HA2 0.318 4.278 3.960 0.001 0.000 0.140 304 G HA3 0.318 4.278 3.960 0.001 0.000 0.140 304 G C 1.156 175.448 174.900 -1.013 0.000 1.020 304 G CA 0.753 45.175 45.100 -1.129 0.000 0.688 304 G HN 2.485 nan 8.290 nan 0.000 0.500 305 G N -0.367 107.884 108.800 -0.915 0.000 2.268 305 G HA2 -0.100 3.860 3.960 0.001 0.000 0.240 305 G HA3 -0.100 3.860 3.960 0.001 0.000 0.240 305 G C 2.000 176.748 174.900 -0.254 0.000 1.010 305 G CA 1.747 46.520 45.100 -0.544 0.000 0.618 305 G HN 2.249 nan 8.290 nan 0.000 0.516 306 S N 0.540 116.126 115.700 -0.190 0.000 2.440 306 S HA -0.088 4.382 4.470 0.001 0.000 0.238 306 S C 2.130 176.754 174.600 0.040 0.000 1.010 306 S CA 2.414 60.590 58.200 -0.041 0.000 0.972 306 S CB -0.770 62.452 63.200 0.036 0.000 0.774 306 S HN 1.738 nan 8.310 nan 0.000 0.501 307 T N -3.209 111.354 114.554 0.016 0.000 3.188 307 T HA 0.540 4.891 4.350 0.001 0.000 0.250 307 T C 1.463 176.258 174.700 0.159 0.000 1.077 307 T CA 0.562 62.721 62.100 0.099 0.000 0.967 307 T CB -0.216 68.704 68.868 0.088 0.000 1.006 307 T HN 1.202 nan 8.240 nan 0.000 0.552 308 G N 1.019 109.847 108.800 0.047 0.000 2.194 308 G HA2 -0.178 3.782 3.960 0.001 0.000 0.236 308 G HA3 -0.178 3.782 3.960 0.001 0.000 0.236 308 G C -0.093 174.765 174.900 -0.070 0.000 0.987 308 G CA -0.027 45.095 45.100 0.037 0.000 0.635 308 G HN 0.669 nan 8.290 nan 0.000 0.520 309 K N -0.964 119.330 120.400 -0.177 0.000 2.469 309 K HA 0.536 4.856 4.320 0.001 0.000 0.254 309 K C 0.345 176.762 176.600 -0.305 0.000 0.939 309 K CA -0.961 55.157 56.287 -0.280 0.000 0.812 309 K CB 1.931 34.125 32.500 -0.510 0.000 1.301 309 K HN -0.045 nan 8.250 nan 0.000 0.433 310 F N 1.009 120.697 119.950 -0.436 0.000 2.063 310 F HA -0.167 4.361 4.527 0.001 0.000 0.298 310 F C 0.138 175.426 175.800 -0.852 0.000 1.109 310 F CA 1.790 59.385 58.000 -0.676 0.000 1.212 310 F CB 0.190 38.701 39.000 -0.814 0.000 0.973 310 F HN 0.472 nan 8.300 nan 0.000 0.480 311 W N -1.208 119.984 121.300 -0.180 0.000 2.478 311 W HA 0.534 5.194 4.660 0.000 0.000 0.318 311 W C 0.958 177.156 176.519 -0.537 0.000 1.062 311 W CA -0.507 56.622 57.345 -0.360 0.000 1.210 311 W CB 0.984 30.149 29.460 -0.492 0.000 1.325 311 W HN -0.030 nan 8.180 nan 0.000 0.496 312 A N 2.242 124.954 122.820 -0.180 0.000 1.917 312 A HA -0.312 4.009 4.320 0.001 0.000 0.219 312 A C 1.974 179.276 177.584 -0.470 0.000 1.182 312 A CA 2.223 54.131 52.037 -0.214 0.000 0.633 312 A CB -1.275 17.599 19.000 -0.210 0.000 0.819 312 A HN 0.871 nan 8.150 nan 0.000 0.448 313 H N -0.968 117.675 119.070 -0.713 0.000 2.457 313 H HA -0.084 4.472 4.556 0.000 0.000 0.297 313 H C 1.514 176.282 175.328 -0.934 0.000 1.092 313 H CA 1.327 56.402 56.048 -1.621 0.000 1.309 313 H CB -0.530 28.291 29.762 -1.569 0.000 1.382 313 H HN 0.643 nan 8.280 nan 0.000 0.535 314 E N 0.709 120.395 120.200 -0.856 0.000 2.187 314 E HA -0.213 4.137 4.350 0.001 0.000 0.199 314 E C 2.008 178.476 176.600 -0.220 0.000 1.004 314 E CA 1.064 57.203 56.400 -0.436 0.000 0.813 314 E CB -0.191 29.247 29.700 -0.437 0.000 0.736 314 E HN 0.715 nan 8.360 nan 0.000 0.468 315 H N -0.961 117.995 119.070 -0.190 0.000 2.457 315 H HA -0.142 4.414 4.556 0.001 0.000 0.297 315 H C 1.577 177.024 175.328 0.199 0.000 1.092 315 H CA 1.039 57.091 56.048 0.007 0.000 1.309 315 H CB -0.108 29.680 29.762 0.043 0.000 1.382 315 H HN 0.397 nan 8.280 nan 0.000 0.535 316 W N 0.448 121.870 121.300 0.203 0.000 2.611 316 W HA 0.085 4.745 4.660 0.001 0.000 0.251 316 W C 1.675 178.277 176.519 0.140 0.000 1.265 316 W CA 1.008 58.464 57.345 0.185 0.000 1.295 316 W CB -0.918 28.663 29.460 0.201 0.000 1.129 316 W HN 0.320 nan 8.180 nan 0.000 0.630 317 G N 0.641 109.621 108.800 0.300 0.000 2.203 317 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 317 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 317 G C 0.045 175.053 174.900 0.181 0.000 1.012 317 G CA 0.146 45.360 45.100 0.191 0.000 0.749 317 G HN 0.211 nan 8.290 nan 0.000 0.512 318 L N -0.338 121.026 121.223 0.235 0.000 2.343 318 L HA 0.427 4.767 4.340 0.001 0.000 0.275 318 L C 0.956 177.910 176.870 0.141 0.000 1.056 318 L CA -1.032 53.921 54.840 0.188 0.000 0.804 318 L CB 0.953 43.155 42.059 0.237 0.000 1.203 318 L HN -0.104 nan 8.230 nan 0.000 0.440 319 D N 0.375 120.833 120.400 0.097 0.000 2.277 319 D HA -0.075 4.566 4.640 0.001 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 0.236 41.066 40.800 0.050 0.000 0.939 319 D HN 0.478 nan 8.370 nan 0.000 0.510 320 D N -0.331 120.117 120.400 0.080 0.000 2.552 320 D HA 0.103 4.743 4.640 0.001 0.000 0.285 320 D C -1.928 174.439 176.300 0.112 0.000 1.206 320 D CA -1.646 52.397 54.000 0.071 0.000 0.826 320 D CB 1.274 42.109 40.800 0.058 0.000 1.179 320 D HN -0.103 nan 8.370 nan 0.000 0.508 321 P HA 0.157 nan 4.420 nan 0.000 0.225 321 P C 0.013 177.513 177.300 0.333 0.000 1.156 321 P CA 0.503 63.761 63.100 0.262 0.000 0.787 321 P CB 0.596 32.365 31.700 0.116 0.000 0.802 322 A N -0.924 121.986 122.820 0.150 0.000 2.544 322 A HA 0.377 4.697 4.320 0.001 0.000 0.291 322 A C -0.361 177.209 177.584 -0.024 0.000 1.055 322 A CA -0.458 51.678 52.037 0.166 0.000 0.651 322 A CB -0.126 18.841 19.000 -0.055 0.000 1.296 322 A HN -0.206 nan 8.150 nan 0.000 0.431 323 D N -0.870 119.450 120.400 -0.133 0.000 2.394 323 D HA 0.272 4.913 4.640 0.001 0.000 0.226 323 D C 0.148 176.149 176.300 -0.499 0.000 0.990 323 D CA 1.383 55.159 54.000 -0.373 0.000 0.902 323 D CB 0.816 41.217 40.800 -0.665 0.000 1.038 323 D HN 0.322 nan 8.370 nan 0.000 0.499 324 V N 1.422 121.071 119.914 -0.443 0.000 2.760 324 V HA 0.420 4.540 4.120 0.001 0.000 0.309 324 V C -0.627 175.318 176.094 -0.248 0.000 1.077 324 V CA -0.694 61.413 62.300 -0.320 0.000 0.910 324 V CB 2.954 34.486 31.823 -0.485 0.000 1.008 324 V HN -0.009 nan 8.190 nan 0.000 0.424 325 M N 4.323 123.864 119.600 -0.099 0.000 2.204 325 M HA 0.529 5.010 4.480 0.001 0.000 0.293 325 M C -0.417 175.901 176.300 0.030 0.000 0.994 325 M CA -0.216 55.013 55.300 -0.119 0.000 0.925 325 M CB 2.085 34.540 32.600 -0.241 0.000 1.577 325 M HN 0.950 nan 8.290 nan 0.000 0.439 326 T N 1.792 116.319 114.554 -0.044 0.000 2.907 326 T HA 0.807 5.157 4.350 0.001 0.000 0.284 326 T C -0.579 174.158 174.700 0.061 0.000 1.004 326 T CA -0.518 61.543 62.100 -0.066 0.000 1.063 326 T CB 1.181 69.953 68.868 -0.159 0.000 0.992 326 T HN 0.541 nan 8.240 nan 0.000 0.483 327 F N -1.191 118.821 119.950 0.103 0.000 2.685 327 F HA 0.916 5.443 4.527 0.000 0.000 0.315 327 F C -0.266 175.624 175.800 0.151 0.000 1.126 327 F CA -1.083 57.028 58.000 0.186 0.000 0.950 327 F CB 1.403 40.616 39.000 0.355 0.000 1.360 327 F HN 0.912 nan 8.300 nan 0.000 0.469 328 S N -0.424 115.561 115.700 0.475 0.000 2.928 328 S HA 0.443 4.914 4.470 0.001 0.000 0.297 328 S C -0.540 174.201 174.600 0.235 0.000 1.251 328 S CA -0.005 58.379 58.200 0.307 0.000 1.189 328 S CB 0.088 63.353 63.200 0.109 0.000 1.392 328 S HN 1.061 nan 8.310 nan 0.000 0.485 329 K N 0.206 120.678 120.400 0.120 0.000 4.777 329 K HA -0.308 4.013 4.320 0.001 0.000 0.247 329 K C 1.171 177.788 176.600 0.029 0.000 0.718 329 K CA 1.711 58.026 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 0.559 120.962 120.400 0.006 0.000 2.160 330 K HA -0.029 4.291 4.320 0.001 0.000 0.206 330 K C 1.877 178.467 176.600 -0.016 0.000 1.047 330 K CA 2.080 58.339 56.287 -0.047 0.000 0.930 330 K CB -0.010 32.423 32.500 -0.112 0.000 0.720 330 K HN 0.253 nan 8.250 nan 0.000 0.450 331 M N 0.124 119.762 119.600 0.064 0.000 2.686 331 M HA 0.005 4.485 4.480 0.001 0.000 0.246 331 M C 0.620 176.977 176.300 0.096 0.000 1.096 331 M CA 0.869 56.225 55.300 0.094 0.000 1.076 331 M CB -0.445 32.267 32.600 0.185 0.000 1.504 331 M HN 0.228 nan 8.290 nan 0.000 0.524 332 M N -2.653 116.991 119.600 0.072 0.000 2.836 332 M HA -0.229 4.251 4.480 0.001 0.000 0.158 332 M C 0.788 177.133 176.300 0.075 0.000 0.682 332 M CA 2.037 57.366 55.300 0.049 0.000 0.605 332 M CB -2.282 30.334 32.600 0.028 0.000 2.208 332 M HN 0.408 nan 8.290 nan 0.000 0.264 333 T N 0.797 115.431 114.554 0.133 0.000 2.950 333 T HA 0.709 5.059 4.350 0.001 0.000 0.288 333 T C 0.436 175.298 174.700 0.270 0.000 1.035 333 T CA 0.191 62.385 62.100 0.157 0.000 1.028 333 T CB 2.017 70.975 68.868 0.150 0.000 1.109 333 T HN 0.510 nan 8.240 nan 0.000 0.514 334 G N -0.174 108.709 108.800 0.139 0.000 2.537 334 G HA2 0.734 4.694 3.960 0.001 0.000 0.297 334 G HA3 0.734 4.694 3.960 0.001 0.000 0.297 334 G C 0.208 174.934 174.900 -0.289 0.000 1.310 334 G CA -0.164 44.916 45.100 -0.032 0.000 1.027 334 G HN 1.362 nan 8.290 nan 0.000 0.505 335 G N -2.079 106.231 108.800 -0.816 0.000 2.362 335 G HA2 0.537 4.497 3.960 0.001 0.000 0.288 335 G HA3 0.537 4.497 3.960 0.001 0.000 0.288 335 G C -1.259 173.045 174.900 -0.994 0.000 1.305 335 G CA -0.211 44.397 45.100 -0.821 0.000 0.910 335 G HN 1.775 nan 8.290 nan 0.000 0.518 336 F N -1.911 117.684 119.950 -0.591 0.000 2.615 336 F HA 0.801 5.328 4.527 0.001 0.000 0.312 336 F C -0.936 174.832 175.800 -0.054 0.000 1.119 336 F CA -1.817 56.003 58.000 -0.300 0.000 0.979 336 F CB 0.780 39.633 39.000 -0.245 0.000 1.266 336 F HN 0.462 nan 8.300 nan 0.000 0.444 337 F N 2.038 122.117 119.950 0.214 0.000 2.403 337 F HA 0.639 5.166 4.527 0.000 0.000 0.320 337 F C 0.544 176.474 175.800 0.216 0.000 1.176 337 F CA 0.451 58.504 58.000 0.087 0.000 1.206 337 F CB 0.807 39.782 39.000 -0.042 0.000 1.235 337 F HN 0.865 nan 8.300 nan 0.000 0.565 338 H N -2.488 116.694 119.070 0.185 0.000 2.935 338 H HA 0.414 4.970 4.556 0.001 0.000 0.297 338 H C -1.644 173.729 175.328 0.074 0.000 1.423 338 H CA -1.554 54.533 56.048 0.065 0.000 1.161 338 H CB 0.712 30.521 29.762 0.079 0.000 1.841 338 H HN 0.370 nan 8.280 nan 0.000 0.506 339 K N 0.008 120.508 120.400 0.166 0.000 2.258 339 K HA 0.228 4.549 4.320 0.001 0.000 0.264 339 K C 1.424 178.162 176.600 0.229 0.000 1.007 339 K CA 0.520 56.911 56.287 0.174 0.000 0.941 339 K CB 0.772 33.416 32.500 0.239 0.000 0.966 339 K HN 0.821 nan 8.250 nan 0.000 0.480 340 E N 2.328 122.606 120.200 0.131 0.000 2.114 340 E HA -0.300 4.050 4.350 0.001 0.000 0.199 340 E C 1.698 178.406 176.600 0.180 0.000 1.008 340 E CA 2.222 58.692 56.400 0.115 0.000 0.810 340 E CB -0.797 28.948 29.700 0.075 0.000 0.739 340 E HN 0.844 nan 8.360 nan 0.000 0.456 341 E N -1.503 118.814 120.200 0.195 0.000 2.333 341 E HA -0.096 4.254 4.350 0.001 0.000 0.198 341 E C 1.449 178.112 176.600 0.106 0.000 1.007 341 E CA 0.997 57.489 56.400 0.152 0.000 0.845 341 E CB -0.320 29.466 29.700 0.143 0.000 0.766 341 E HN 0.589 nan 8.360 nan 0.000 0.507 342 F N 1.201 121.255 119.950 0.173 0.000 2.776 342 F HA 0.200 4.727 4.527 0.000 0.000 0.300 342 F C 1.201 177.161 175.800 0.267 0.000 1.116 342 F CA -0.213 57.880 58.000 0.154 0.000 1.375 342 F CB 0.131 39.121 39.000 -0.017 0.000 1.109 342 F HN -0.148 nan 8.300 nan 0.000 0.585 343 R N 2.873 123.632 120.500 0.433 0.000 2.488 343 R HA 0.001 4.341 4.340 0.001 0.000 0.317 343 R C -2.395 174.060 176.300 0.259 0.000 0.941 343 R CA -1.278 55.039 56.100 0.361 0.000 1.076 343 R CB -0.091 30.343 30.300 0.224 0.000 0.917 343 R HN -0.082 nan 8.270 nan 0.000 0.407 344 P HA -0.092 nan 4.420 nan 0.000 0.263 344 P C -0.089 177.306 177.300 0.158 0.000 1.175 344 P CA 0.159 63.381 63.100 0.202 0.000 0.761 344 P CB 0.477 32.292 31.700 0.191 0.000 0.794 345 N N 2.057 120.845 118.700 0.146 0.000 2.396 345 N HA -0.039 4.701 4.740 0.001 0.000 0.180 345 N C 0.117 175.683 175.510 0.094 0.000 1.028 345 N CA 0.591 53.701 53.050 0.100 0.000 0.893 345 N CB 0.023 38.551 38.487 0.069 0.000 0.967 345 N HN 0.391 nan 8.380 nan 0.000 0.440 346 A N 0.282 123.177 122.820 0.126 0.000 2.606 346 A HA 0.628 4.948 4.320 0.001 0.000 0.293 346 A C -2.818 174.833 177.584 0.111 0.000 1.082 346 A CA -1.237 50.873 52.037 0.121 0.000 0.685 346 A CB 1.443 20.538 19.000 0.160 0.000 1.284 346 A HN 0.080 nan 8.150 nan 0.000 0.408 347 P HA 0.360 nan 4.420 nan 0.000 0.277 347 P C -0.474 176.829 177.300 0.004 0.000 1.276 347 P CA 0.307 63.366 63.100 -0.069 0.000 0.788 347 P CB 0.059 31.610 31.700 -0.248 0.000 1.114 348 Y N -2.833 117.444 120.300 -0.039 0.000 4.604 348 Y HA -0.269 4.281 4.550 0.000 0.000 0.230 348 Y C 1.800 177.691 175.900 -0.014 0.000 1.066 348 Y CA 0.745 58.738 58.100 -0.179 0.000 1.990 348 Y CB -1.822 36.486 38.460 -0.253 0.000 1.619 348 Y HN 0.363 nan 8.280 nan 0.000 0.649 349 R N -0.278 120.324 120.500 0.170 0.000 2.119 349 R HA 0.244 4.584 4.340 0.001 0.000 0.202 349 R C 0.211 176.631 176.300 0.200 0.000 1.114 349 R CA 0.300 56.504 56.100 0.174 0.000 1.089 349 R CB 0.535 30.942 30.300 0.177 0.000 1.000 349 R HN -0.009 nan 8.270 nan 0.000 0.487 350 I N 1.917 122.614 120.570 0.211 0.000 2.306 350 I HA 0.305 4.476 4.170 0.001 0.000 0.288 350 I C -0.751 175.530 176.117 0.273 0.000 1.036 350 I CA -0.189 61.244 61.300 0.221 0.000 1.221 350 I CB 0.333 38.461 38.000 0.212 0.000 1.385 350 I HN 0.049 nan 8.210 nan 0.000 0.472 351 F N 6.587 126.571 119.950 0.057 0.000 2.746 351 F HA 0.456 4.983 4.527 0.000 0.000 0.311 351 F C -1.366 174.455 175.800 0.034 0.000 1.135 351 F CA -0.637 57.380 58.000 0.028 0.000 0.954 351 F CB 1.505 40.524 39.000 0.033 0.000 1.276 351 F HN 0.626 nan 8.300 nan 0.000 0.440 352 N N 0.141 118.602 118.700 -0.398 0.000 3.179 352 N HA 0.324 5.064 4.740 0.001 0.000 0.250 352 N C -0.638 174.583 175.510 -0.481 0.000 1.507 352 N CA -0.154 52.777 53.050 -0.198 0.000 0.883 352 N CB 1.082 39.517 38.487 -0.086 0.000 1.435 352 N HN 0.338 nan 8.380 nan 0.000 0.532 353 T N -0.951 113.427 114.554 -0.293 0.000 2.643 353 T HA -0.070 4.280 4.350 0.001 0.000 0.264 353 T C 0.380 174.876 174.700 -0.340 0.000 1.045 353 T CA 1.659 63.527 62.100 -0.387 0.000 1.155 353 T CB -0.273 68.181 68.868 -0.690 0.000 0.863 353 T HN 0.493 nan 8.240 nan 0.000 0.420 354 W N 0.379 121.591 121.300 -0.148 0.000 2.683 354 W HA 0.469 5.130 4.660 0.000 0.000 0.267 354 W C 0.745 177.163 176.519 -0.168 0.000 1.243 354 W CA -0.561 56.703 57.345 -0.134 0.000 1.380 354 W CB -1.010 28.404 29.460 -0.077 0.000 1.063 354 W HN 0.144 nan 8.180 nan 0.000 0.599 355 L N 0.843 122.078 121.223 0.019 0.000 3.829 355 L HA -0.262 4.079 4.340 0.001 0.000 0.440 355 L C 0.880 177.760 176.870 0.017 0.000 1.192 355 L CA 1.168 55.976 54.840 -0.053 0.000 0.848 355 L CB -1.707 40.242 42.059 -0.183 0.000 1.744 355 L HN 0.256 nan 8.230 nan 0.000 0.920 356 G N -0.970 107.871 108.800 0.068 0.000 2.378 356 G HA2 0.119 4.079 3.960 0.001 0.000 0.198 356 G HA3 0.119 4.079 3.960 0.001 0.000 0.198 356 G C -1.215 173.706 174.900 0.035 0.000 1.223 356 G CA -0.021 45.115 45.100 0.060 0.000 1.088 356 G HN 0.401 nan 8.290 nan 0.000 0.530 357 D N -0.520 119.891 120.400 0.020 0.000 2.301 357 D HA 0.446 5.086 4.640 0.001 0.000 0.203 357 D C -1.952 174.330 176.300 -0.029 0.000 1.300 357 D CA -0.772 53.197 54.000 -0.052 0.000 0.899 357 D CB 1.574 42.306 40.800 -0.112 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 1.482 178.705 177.300 -0.128 0.000 1.146 358 P CA 1.491 64.585 63.100 -0.011 0.000 0.813 358 P CB 0.243 31.938 31.700 -0.009 0.000 0.778 359 S N -0.589 114.988 115.700 -0.206 0.000 2.370 359 S HA -0.194 4.277 4.470 0.001 0.000 0.226 359 S C 1.894 176.393 174.600 -0.168 0.000 1.033 359 S CA 1.177 59.168 58.200 -0.348 0.000 1.011 359 S CB -0.878 62.137 63.200 -0.309 0.000 0.852 359 S HN -0.023 nan 8.310 nan 0.000 0.457 360 K N 2.161 122.517 120.400 -0.073 0.000 2.057 360 K HA 0.109 4.429 4.320 0.001 0.000 0.206 360 K C 1.934 178.519 176.600 -0.025 0.000 1.050 360 K CA 1.270 57.545 56.287 -0.020 0.000 0.935 360 K CB -1.164 31.339 32.500 0.004 0.000 0.715 360 K HN 0.439 nan 8.250 nan 0.000 0.439 361 N N 1.188 119.867 118.700 -0.035 0.000 2.166 361 N HA -0.148 4.593 4.740 0.001 0.000 0.186 361 N C 1.684 177.154 175.510 -0.067 0.000 1.019 361 N CA 0.609 53.631 53.050 -0.047 0.000 0.856 361 N CB -0.426 38.029 38.487 -0.054 0.000 0.993 361 N HN 0.054 nan 8.380 nan 0.000 0.426 362 L N 0.978 122.146 121.223 -0.092 0.000 1.989 362 L HA -0.087 4.254 4.340 0.001 0.000 0.211 362 L C 1.911 178.751 176.870 -0.050 0.000 1.071 362 L CA 1.485 56.268 54.840 -0.096 0.000 0.749 362 L CB -0.658 41.295 42.059 -0.177 0.000 0.890 362 L HN 0.129 nan 8.230 nan 0.000 0.431 363 L N -1.381 119.826 121.223 -0.026 0.000 2.017 363 L HA -0.205 4.135 4.340 0.001 0.000 0.208 363 L C 2.535 179.392 176.870 -0.022 0.000 1.073 363 L CA 1.190 56.034 54.840 0.006 0.000 0.745 363 L CB -0.842 41.241 42.059 0.040 0.000 0.894 363 L HN 0.373 nan 8.230 nan 0.000 0.432 364 L N 0.602 121.811 121.223 -0.024 0.000 2.012 364 L HA -0.196 4.144 4.340 0.001 0.000 0.210 364 L C 2.671 179.514 176.870 -0.045 0.000 1.073 364 L CA 2.079 56.902 54.840 -0.027 0.000 0.748 364 L CB -0.751 41.298 42.059 -0.018 0.000 0.891 364 L HN 0.159 nan 8.230 nan 0.000 0.431 365 A N -0.829 121.957 122.820 -0.057 0.000 1.948 365 A HA -0.289 4.031 4.320 0.001 0.000 0.220 365 A C 2.256 179.801 177.584 -0.065 0.000 1.177 365 A CA 1.977 53.974 52.037 -0.068 0.000 0.636 365 A CB -0.743 18.215 19.000 -0.071 0.000 0.815 365 A HN 0.617 nan 8.150 nan 0.000 0.449 366 E N -0.273 119.891 120.200 -0.060 0.000 2.072 366 E HA -0.072 4.278 4.350 0.001 0.000 0.190 366 E C 1.827 178.368 176.600 -0.099 0.000 0.982 366 E CA 1.296 57.653 56.400 -0.072 0.000 0.803 366 E CB -0.445 29.217 29.700 -0.063 0.000 0.755 366 E HN 0.206 nan 8.360 nan 0.000 0.453 367 V N 1.350 121.207 119.914 -0.095 0.000 2.252 367 V HA -0.307 3.813 4.120 0.001 0.000 0.249 367 V C 2.425 178.478 176.094 -0.068 0.000 1.056 367 V CA 1.931 64.169 62.300 -0.103 0.000 1.022 367 V CB -0.505 31.276 31.823 -0.070 0.000 0.641 367 V HN 0.380 nan 8.190 nan 0.000 0.445 368 I N 0.252 120.796 120.570 -0.043 0.000 2.208 368 I HA -0.294 3.876 4.170 0.001 0.000 0.245 368 I C 2.487 178.571 176.117 -0.054 0.000 1.097 368 I CA 2.086 63.367 61.300 -0.031 0.000 1.363 368 I CB -1.014 36.934 38.000 -0.087 0.000 1.051 368 I HN 0.548 nan 8.210 nan 0.000 0.413 369 N N 1.465 120.124 118.700 -0.068 0.000 2.069 369 N HA -0.198 4.542 4.740 0.001 0.000 0.191 369 N C 1.943 177.421 175.510 -0.054 0.000 1.031 369 N CA 1.306 54.319 53.050 -0.062 0.000 0.852 369 N CB 0.169 38.620 38.487 -0.060 0.000 1.018 369 N HN 0.133 nan 8.380 nan 0.000 0.423 370 I N 1.988 122.514 120.570 -0.073 0.000 2.163 370 I HA -0.258 3.912 4.170 0.001 0.000 0.243 370 I C 2.430 178.529 176.117 -0.030 0.000 1.085 370 I CA 0.961 62.220 61.300 -0.068 0.000 1.347 370 I CB -1.104 36.801 38.000 -0.158 0.000 1.044 370 I HN 0.222 nan 8.210 nan 0.000 0.408 371 I N 0.435 120.988 120.570 -0.028 0.000 2.248 371 I HA -0.338 3.833 4.170 0.001 0.000 0.248 371 I C 2.446 178.564 176.117 0.001 0.000 1.107 371 I CA 1.518 62.817 61.300 -0.001 0.000 1.373 371 I CB -0.278 37.745 38.000 0.038 0.000 1.055 371 I HN 0.189 nan 8.210 nan 0.000 0.418 372 K N 0.491 120.882 120.400 -0.015 0.000 2.021 372 K HA -0.047 4.274 4.320 0.001 0.000 0.205 372 K C 2.579 179.170 176.600 -0.016 0.000 1.047 372 K CA 1.533 57.806 56.287 -0.024 0.000 0.943 372 K CB -0.499 31.972 32.500 -0.048 0.000 0.725 372 K HN 0.165 nan 8.250 nan 0.000 0.439 373 R N 1.613 122.104 120.500 -0.016 0.000 2.105 373 R HA -0.092 4.248 4.340 0.001 0.000 0.239 373 R C 1.727 178.031 176.300 0.007 0.000 1.135 373 R CA 1.894 57.990 56.100 -0.006 0.000 0.967 373 R CB -1.062 29.235 30.300 -0.005 0.000 0.861 373 R HN 0.181 nan 8.270 nan 0.000 0.442 374 E N -0.034 120.175 120.200 0.015 0.000 2.465 374 E HA 0.040 4.390 4.350 0.001 0.000 0.191 374 E C -0.387 176.230 176.600 0.029 0.000 1.053 374 E CA 0.354 56.772 56.400 0.031 0.000 0.869 374 E CB 0.028 29.758 29.700 0.050 0.000 0.977 374 E HN 0.598 nan 8.360 nan 0.000 0.483 375 D N 0.212 120.622 120.400 0.016 0.000 2.723 375 D HA -0.205 4.436 4.640 0.001 0.000 0.236 375 D C 0.637 176.951 176.300 0.023 0.000 1.138 375 D CA 0.229 54.238 54.000 0.015 0.000 0.676 375 D CB -1.227 39.583 40.800 0.015 0.000 1.069 375 D HN 0.235 nan 8.370 nan 0.000 0.430 376 L N -0.390 120.844 121.223 0.019 0.000 2.217 376 L HA -0.090 4.250 4.340 0.001 0.000 0.211 376 L C 2.497 179.370 176.870 0.005 0.000 1.107 376 L CA 0.499 55.351 54.840 0.018 0.000 0.783 376 L CB -0.318 41.745 42.059 0.006 0.000 0.919 376 L HN 0.345 nan 8.230 nan 0.000 0.442 377 L N -0.992 120.226 121.223 -0.008 0.000 2.017 377 L HA -0.199 4.142 4.340 0.001 0.000 0.208 377 L C 2.731 179.606 176.870 0.008 0.000 1.073 377 L CA 1.182 56.008 54.840 -0.024 0.000 0.745 377 L CB -0.610 41.429 42.059 -0.034 0.000 0.894 377 L HN 0.173 nan 8.230 nan 0.000 0.432 378 S N -0.029 115.684 115.700 0.022 0.000 2.368 378 S HA -0.201 4.269 4.470 0.001 0.000 0.225 378 S C 1.737 176.390 174.600 0.088 0.000 1.030 378 S CA 1.768 59.996 58.200 0.047 0.000 0.999 378 S CB -0.393 62.827 63.200 0.033 0.000 0.844 378 S HN 0.443 nan 8.310 nan 0.000 0.459 379 N N 1.721 120.472 118.700 0.085 0.000 2.104 379 N HA -0.110 4.630 4.740 0.001 0.000 0.190 379 N C 1.616 177.200 175.510 0.124 0.000 1.024 379 N CA 1.574 54.699 53.050 0.125 0.000 0.853 379 N CB -0.442 38.104 38.487 0.098 0.000 1.008 379 N HN 0.327 nan 8.380 nan 0.000 0.424 380 A N 0.428 123.300 122.820 0.087 0.000 1.865 380 A HA -0.036 4.284 4.320 0.001 0.000 0.217 380 A C 2.414 180.052 177.584 0.091 0.000 1.191 380 A CA 2.150 54.237 52.037 0.084 0.000 0.623 380 A CB -1.505 17.516 19.000 0.035 0.000 0.826 380 A HN 0.482 nan 8.150 nan 0.000 0.444 381 A N -0.810 122.065 122.820 0.093 0.000 1.892 381 A HA -0.250 4.070 4.320 0.001 0.000 0.218 381 A C 2.102 179.760 177.584 0.124 0.000 1.188 381 A CA 2.466 54.567 52.037 0.107 0.000 0.631 381 A CB -0.952 18.114 19.000 0.109 0.000 0.822 381 A HN 0.826 nan 8.150 nan 0.000 0.447 382 H N -0.140 118.961 119.070 0.052 0.000 2.299 382 H HA 0.137 4.693 4.556 0.001 0.000 0.302 382 H C 2.136 177.491 175.328 0.045 0.000 1.078 382 H CA 2.030 58.105 56.048 0.044 0.000 1.323 382 H CB -0.581 29.203 29.762 0.037 0.000 1.381 382 H HN 0.340 nan 8.280 nan 0.000 0.498 383 A N 0.185 122.867 122.820 -0.230 0.000 2.019 383 A HA -0.028 4.292 4.320 0.001 0.000 0.219 383 A C 2.650 180.209 177.584 -0.042 0.000 1.164 383 A CA 1.426 53.316 52.037 -0.246 0.000 0.644 383 A CB -1.362 17.598 19.000 -0.068 0.000 0.805 383 A HN 0.638 nan 8.150 nan 0.000 0.449 384 G N -0.180 108.632 108.800 0.020 0.000 2.433 384 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 384 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 384 G C 1.661 176.543 174.900 -0.031 0.000 1.186 384 G CA 1.069 46.179 45.100 0.017 0.000 0.779 384 G HN 0.545 nan 8.290 nan 0.000 0.543 385 K N -0.150 120.235 120.400 -0.026 0.000 2.044 385 K HA -0.106 4.214 4.320 0.001 0.000 0.210 385 K C 2.614 179.177 176.600 -0.062 0.000 1.049 385 K CA 1.425 57.701 56.287 -0.018 0.000 0.927 385 K CB -0.495 32.027 32.500 0.037 0.000 0.713 385 K HN 0.193 nan 8.250 nan 0.000 0.443 386 V N 1.631 121.458 119.914 -0.145 0.000 2.252 386 V HA -0.275 3.845 4.120 0.001 0.000 0.249 386 V C 2.239 178.240 176.094 -0.155 0.000 1.056 386 V CA 1.776 63.971 62.300 -0.174 0.000 1.022 386 V CB -0.460 31.183 31.823 -0.300 0.000 0.641 386 V HN 0.297 nan 8.190 nan 0.000 0.445 387 L N -0.313 120.836 121.223 -0.123 0.000 1.989 387 L HA -0.173 4.168 4.340 0.001 0.000 0.211 387 L C 2.221 179.015 176.870 -0.126 0.000 1.071 387 L CA 2.121 56.897 54.840 -0.108 0.000 0.749 387 L CB -0.747 41.245 42.059 -0.112 0.000 0.890 387 L HN 0.299 nan 8.230 nan 0.000 0.431 388 L N -1.154 120.004 121.223 -0.108 0.000 2.131 388 L HA -0.163 4.177 4.340 0.001 0.000 0.210 388 L C 2.268 179.115 176.870 -0.038 0.000 1.092 388 L CA 2.174 56.968 54.840 -0.077 0.000 0.759 388 L CB -0.773 41.260 42.059 -0.043 0.000 0.903 388 L HN 0.352 nan 8.230 nan 0.000 0.435 389 T N -0.829 113.705 114.554 -0.032 0.000 2.737 389 T HA -0.088 4.263 4.350 0.001 0.000 0.265 389 T C 1.674 176.373 174.700 -0.002 0.000 1.038 389 T CA 1.250 63.346 62.100 -0.006 0.000 1.144 389 T CB -0.735 68.134 68.868 0.002 0.000 0.866 389 T HN 0.582 nan 8.240 nan 0.000 0.434 390 G N 1.398 110.185 108.800 -0.020 0.000 2.446 390 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 390 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 390 G C 1.523 176.429 174.900 0.010 0.000 1.168 390 G CA 0.672 45.772 45.100 0.000 0.000 0.771 390 G HN 0.436 nan 8.290 nan 0.000 0.551 391 L N -0.133 121.084 121.223 -0.010 0.000 1.990 391 L HA -0.104 4.236 4.340 0.001 0.000 0.213 391 L C 2.972 179.834 176.870 -0.014 0.000 1.072 391 L CA 0.873 55.700 54.840 -0.022 0.000 0.755 391 L CB -0.487 41.555 42.059 -0.028 0.000 0.889 391 L HN 0.191 nan 8.230 nan 0.000 0.432 392 L N -0.339 120.886 121.223 0.003 0.000 2.042 392 L HA -0.282 4.059 4.340 0.001 0.000 0.210 392 L C 2.288 179.176 176.870 0.030 0.000 1.076 392 L CA 1.639 56.491 54.840 0.020 0.000 0.749 392 L CB -0.600 41.476 42.059 0.028 0.000 0.893 392 L HN 0.370 nan 8.230 nan 0.000 0.432 393 D N 0.183 120.604 120.400 0.034 0.000 2.097 393 D HA -0.193 4.448 4.640 0.001 0.000 0.195 393 D C 2.270 178.613 176.300 0.072 0.000 0.989 393 D CA 1.276 55.304 54.000 0.047 0.000 0.827 393 D CB -0.038 40.793 40.800 0.052 0.000 0.966 393 D HN 0.203 nan 8.370 nan 0.000 0.456 394 L N -0.024 121.251 121.223 0.086 0.000 2.079 394 L HA -0.182 4.158 4.340 0.001 0.000 0.210 394 L C 2.755 179.727 176.870 0.170 0.000 1.081 394 L CA 1.325 56.264 54.840 0.164 0.000 0.752 394 L CB -0.668 41.453 42.059 0.104 0.000 0.896 394 L HN 0.261 nan 8.230 nan 0.000 0.433 395 Q N 0.078 119.917 119.800 0.064 0.000 2.135 395 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 395 Q C 2.273 178.309 176.000 0.061 0.000 0.981 395 Q CA 1.845 57.681 55.803 0.054 0.000 0.856 395 Q CB -0.034 28.720 28.738 0.027 0.000 0.902 395 Q HN 0.532 nan 8.270 nan 0.000 0.425 396 A N 0.621 123.467 122.820 0.045 0.000 1.873 396 A HA -0.152 4.169 4.320 0.001 0.000 0.215 396 A C 2.014 179.581 177.584 -0.030 0.000 1.186 396 A CA 1.457 53.502 52.037 0.014 0.000 0.616 396 A CB -0.343 18.664 19.000 0.012 0.000 0.823 396 A HN 0.316 nan 8.150 nan 0.000 0.442 397 R N -2.434 118.044 120.500 -0.038 0.000 2.189 397 R HA 0.015 4.355 4.340 0.001 0.000 0.218 397 R C -0.433 175.567 176.300 -0.500 0.000 1.074 397 R CA 0.872 56.824 56.100 -0.247 0.000 0.991 397 R CB -0.076 30.093 30.300 -0.218 0.000 0.883 397 R HN 0.619 nan 8.270 nan 0.000 0.457 398 Y N -0.846 119.465 120.300 0.019 0.000 2.512 398 Y HA 0.247 4.797 4.550 0.001 0.000 0.326 398 Y C -1.873 174.015 175.900 -0.021 0.000 1.008 398 Y CA -2.078 56.040 58.100 0.030 0.000 1.139 398 Y CB 1.374 39.935 38.460 0.169 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 1.187 178.449 177.300 -0.064 0.000 1.147 399 P CA 1.388 64.489 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 -0.683 118.987 119.800 -0.217 0.000 2.364 400 Q HA -0.091 4.250 4.340 0.001 0.000 0.207 400 Q C 1.370 177.065 176.000 -0.507 0.000 0.970 400 Q CA 1.368 56.911 55.803 -0.432 0.000 0.888 400 Q CB -0.947 27.386 28.738 -0.676 0.000 0.951 400 Q HN 0.345 nan 8.270 nan 0.000 0.469 401 F N -0.052 119.953 119.950 0.091 0.000 2.640 401 F HA 0.320 4.848 4.527 0.001 0.000 0.285 401 F C 0.720 176.555 175.800 0.059 0.000 1.031 401 F CA -0.723 57.299 58.000 0.037 0.000 1.240 401 F CB 0.773 39.741 39.000 -0.054 0.000 1.011 401 F HN -0.123 nan 8.300 nan 0.000 0.656 402 I N 1.454 122.155 120.570 0.219 0.000 2.378 402 I HA 0.407 4.577 4.170 0.001 0.000 0.291 402 I C -0.030 176.156 176.117 0.115 0.000 0.992 402 I CA -0.686 60.688 61.300 0.124 0.000 1.154 402 I CB 0.964 38.942 38.000 -0.037 0.000 1.315 402 I HN 0.045 nan 8.210 nan 0.000 0.448 403 S N 4.983 120.774 115.700 0.153 0.000 2.607 403 S HA 0.684 5.154 4.470 0.001 0.000 0.273 403 S C -0.242 174.408 174.600 0.083 0.000 1.148 403 S CA -0.950 57.315 58.200 0.107 0.000 0.833 403 S CB 2.315 65.573 63.200 0.097 0.000 1.130 403 S HN 0.650 nan 8.310 nan 0.000 0.470 404 R N -0.271 120.236 120.500 0.012 0.000 3.531 404 R HA -0.106 4.235 4.340 0.001 0.000 0.280 404 R C -0.555 175.548 176.300 -0.328 0.000 1.130 404 R CA 0.552 56.520 56.100 -0.219 0.000 0.757 404 R CB -2.522 27.658 30.300 -0.200 0.000 1.218 404 R HN 0.575 nan 8.270 nan 0.000 0.454 405 V N 1.949 121.793 119.914 -0.117 0.000 2.557 405 V HA 0.017 4.138 4.120 0.001 0.000 0.301 405 V C 1.144 177.126 176.094 -0.188 0.000 1.026 405 V CA 0.931 63.202 62.300 -0.048 0.000 1.137 405 V CB 0.294 32.125 31.823 0.013 0.000 0.917 405 V HN 0.387 nan 8.190 nan 0.000 0.484 406 R N 3.572 123.976 120.500 -0.160 0.000 2.752 406 R HA 0.885 5.225 4.340 0.001 0.000 0.271 406 R C -0.326 175.897 176.300 -0.128 0.000 1.026 406 R CA -0.466 55.498 56.100 -0.227 0.000 0.901 406 R CB 2.196 32.213 30.300 -0.472 0.000 1.243 406 R HN 1.014 nan 8.270 nan 0.000 0.463 407 G N 0.316 109.009 108.800 -0.180 0.000 2.336 407 G HA2 0.313 4.273 3.960 0.001 0.000 0.300 407 G HA3 0.313 4.273 3.960 0.001 0.000 0.300 407 G C -1.946 173.020 174.900 0.109 0.000 1.375 407 G CA -0.997 44.134 45.100 0.052 0.000 0.885 407 G HN 0.627 nan 8.290 nan 0.000 0.599 408 R N -0.202 120.432 120.500 0.224 0.000 2.548 408 R HA 0.580 4.920 4.340 0.001 0.000 0.280 408 R C 0.794 177.175 176.300 0.135 0.000 1.061 408 R CA 0.817 56.990 56.100 0.121 0.000 0.915 408 R CB 1.495 31.828 30.300 0.055 0.000 1.210 408 R HN 2.561 nan 8.270 nan 0.000 0.442 409 G N 1.328 110.187 108.800 0.097 0.000 2.566 409 G HA2 -0.414 3.546 3.960 0.001 0.000 0.280 409 G HA3 -0.414 3.546 3.960 0.001 0.000 0.280 409 G C 0.653 175.598 174.900 0.075 0.000 1.225 409 G CA 0.515 45.674 45.100 0.099 0.000 0.966 409 G HN 0.767 nan 8.290 nan 0.000 0.560 410 T N -2.329 112.259 114.554 0.057 0.000 3.129 410 T HA 0.350 4.701 4.350 0.001 0.000 0.251 410 T C 1.154 175.835 174.700 -0.031 0.000 1.117 410 T CA 1.022 63.095 62.100 -0.045 0.000 1.034 410 T CB -0.031 68.748 68.868 -0.147 0.000 0.968 410 T HN 0.668 nan 8.240 nan 0.000 0.526 411 F N 2.794 122.719 119.950 -0.043 0.000 2.662 411 F HA 0.363 4.890 4.527 0.000 0.000 0.365 411 F C 0.146 175.985 175.800 0.065 0.000 1.222 411 F CA -0.986 57.016 58.000 0.004 0.000 1.315 411 F CB -0.902 38.110 39.000 0.021 0.000 1.711 411 F HN 0.265 nan 8.300 nan 0.000 0.651 412 C N 0.828 120.158 119.300 0.051 0.000 2.423 412 C HA 0.894 5.354 4.460 0.001 0.000 0.378 412 C C 0.022 175.107 174.990 0.160 0.000 1.244 412 C CA -0.410 58.650 59.018 0.070 0.000 1.978 412 C CB 1.409 29.059 27.740 -0.149 0.000 2.252 412 C HN 0.721 nan 8.230 nan 0.000 0.526 413 S N -0.009 115.784 115.700 0.156 0.000 2.633 413 S HA 0.788 5.258 4.470 0.001 0.000 0.271 413 S C -1.218 173.454 174.600 0.120 0.000 1.112 413 S CA -0.763 57.487 58.200 0.082 0.000 0.828 413 S CB 0.772 63.956 63.200 -0.026 0.000 1.086 413 S HN 1.288 nan 8.310 nan 0.000 0.461 414 F N -0.806 119.156 119.950 0.021 0.000 2.685 414 F HA 0.906 5.434 4.527 0.001 0.000 0.315 414 F C -1.491 174.296 175.800 -0.021 0.000 1.126 414 F CA -0.943 57.045 58.000 -0.019 0.000 0.950 414 F CB 0.426 39.441 39.000 0.026 0.000 1.360 414 F HN 0.478 nan 8.300 nan 0.000 0.469 415 D N 0.421 120.952 120.400 0.220 0.000 2.198 415 D HA 0.564 5.204 4.640 0.001 0.000 0.247 415 D C -0.352 176.098 176.300 0.250 0.000 1.010 415 D CA -0.144 53.931 54.000 0.124 0.000 0.880 415 D CB 2.067 42.910 40.800 0.073 0.000 1.209 415 D HN 0.852 nan 8.370 nan 0.000 0.451 416 T N -2.060 112.590 114.554 0.161 0.000 2.942 416 T HA 0.519 4.870 4.350 0.001 0.000 0.289 416 T C -2.123 172.651 174.700 0.123 0.000 1.044 416 T CA -1.989 60.219 62.100 0.180 0.000 1.023 416 T CB 1.962 70.919 68.868 0.147 0.000 1.123 416 T HN -0.074 nan 8.240 nan 0.000 0.512 417 P HA 0.058 nan 4.420 nan 0.000 0.215 417 P C -0.134 177.217 177.300 0.086 0.000 1.153 417 P CA 1.337 64.501 63.100 0.107 0.000 0.853 417 P CB -0.052 31.725 31.700 0.128 0.000 0.788 418 D N -3.594 116.860 120.400 0.089 0.000 2.626 418 D HA 0.090 4.730 4.640 0.001 0.000 0.278 418 D C 0.616 176.946 176.300 0.050 0.000 1.211 418 D CA -0.873 53.166 54.000 0.065 0.000 0.903 418 D CB 0.065 40.907 40.800 0.069 0.000 1.408 418 D HN -0.134 nan 8.370 nan 0.000 0.454 419 E N -0.340 119.879 120.200 0.032 0.000 2.204 419 E HA -0.213 4.137 4.350 0.001 0.000 0.195 419 E C 1.414 178.028 176.600 0.023 0.000 0.990 419 E CA 1.594 58.002 56.400 0.013 0.000 0.821 419 E CB 0.098 29.801 29.700 0.005 0.000 0.750 419 E HN 0.453 nan 8.360 nan 0.000 0.477 420 S N 0.251 115.980 115.700 0.049 0.000 2.345 420 S HA -0.130 4.341 4.470 0.001 0.000 0.219 420 S C 2.038 176.701 174.600 0.105 0.000 1.031 420 S CA 0.903 59.143 58.200 0.067 0.000 0.984 420 S CB -0.524 62.721 63.200 0.074 0.000 0.874 420 S HN 0.305 nan 8.310 nan 0.000 0.451 421 I N 1.856 122.509 120.570 0.139 0.000 2.208 421 I HA -0.165 4.006 4.170 0.001 0.000 0.245 421 I C 3.155 179.274 176.117 0.004 0.000 1.097 421 I CA 1.385 62.775 61.300 0.150 0.000 1.363 421 I CB -0.410 37.670 38.000 0.133 0.000 1.051 421 I HN 0.280 nan 8.210 nan 0.000 0.413 422 R N 1.268 121.772 120.500 0.006 0.000 2.096 422 R HA -0.206 4.134 4.340 0.001 0.000 0.240 422 R C 1.902 178.175 176.300 -0.044 0.000 1.139 422 R CA 2.026 58.107 56.100 -0.033 0.000 0.952 422 R CB -0.685 29.586 30.300 -0.048 0.000 0.854 422 R HN 0.378 nan 8.270 nan 0.000 0.436 423 N N 0.386 119.074 118.700 -0.021 0.000 2.244 423 N HA -0.119 4.621 4.740 0.001 0.000 0.183 423 N C 1.769 177.284 175.510 0.008 0.000 1.016 423 N CA 0.955 53.987 53.050 -0.029 0.000 0.866 423 N CB -0.261 38.213 38.487 -0.021 0.000 0.980 423 N HN 0.063 nan 8.380 nan 0.000 0.430 424 K N 0.866 121.309 120.400 0.072 0.000 2.057 424 K HA 0.128 4.449 4.320 0.001 0.000 0.206 424 K C 2.262 178.944 176.600 0.136 0.000 1.050 424 K CA 0.385 56.765 56.287 0.154 0.000 0.935 424 K CB -0.652 32.059 32.500 0.351 0.000 0.715 424 K HN 0.219 nan 8.250 nan 0.000 0.439 425 L N 0.081 121.322 121.223 0.030 0.000 2.046 425 L HA -0.105 4.236 4.340 0.001 0.000 0.208 425 L C 2.450 179.386 176.870 0.108 0.000 1.077 425 L CA 1.556 56.399 54.840 0.006 0.000 0.747 425 L CB -0.493 41.561 42.059 -0.009 0.000 0.896 425 L HN 0.244 nan 8.230 nan 0.000 0.432 426 I N -1.129 119.460 120.570 0.032 0.000 2.226 426 I HA -0.296 3.874 4.170 0.001 0.000 0.245 426 I C 2.831 178.945 176.117 -0.004 0.000 1.100 426 I CA 1.272 62.558 61.300 -0.024 0.000 1.374 426 I CB -0.312 37.610 38.000 -0.130 0.000 1.057 426 I HN 0.217 nan 8.210 nan 0.000 0.413 427 S N 1.073 116.772 115.700 -0.002 0.000 2.356 427 S HA -0.139 4.331 4.470 0.001 0.000 0.223 427 S C 2.075 176.688 174.600 0.022 0.000 1.032 427 S CA 1.153 59.353 58.200 -0.000 0.000 1.005 427 S CB -0.106 63.096 63.200 0.004 0.000 0.867 427 S HN 0.228 nan 8.310 nan 0.000 0.449 428 I N 2.017 122.616 120.570 0.048 0.000 2.163 428 I HA -0.168 4.002 4.170 0.001 0.000 0.243 428 I C 2.829 178.979 176.117 0.056 0.000 1.085 428 I CA 1.572 62.899 61.300 0.044 0.000 1.347 428 I CB -1.867 36.164 38.000 0.051 0.000 1.044 428 I HN 0.363 nan 8.210 nan 0.000 0.408 429 A N 0.687 123.570 122.820 0.106 0.000 1.933 429 A HA -0.221 4.099 4.320 0.001 0.000 0.218 429 A C 2.556 180.203 177.584 0.105 0.000 1.175 429 A CA 1.488 53.624 52.037 0.165 0.000 0.628 429 A CB -0.663 18.507 19.000 0.282 0.000 0.814 429 A HN 0.324 nan 8.150 nan 0.000 0.444 430 R N -0.139 120.395 120.500 0.056 0.000 2.073 430 R HA -0.147 4.194 4.340 0.001 0.000 0.234 430 R C 1.467 177.757 176.300 -0.016 0.000 1.134 430 R CA 1.700 57.810 56.100 0.017 0.000 0.952 430 R CB -0.366 29.934 30.300 0.000 0.000 0.850 430 R HN 0.518 nan 8.270 nan 0.000 0.433 431 N N 0.688 119.379 118.700 -0.015 0.000 2.364 431 N HA -0.114 4.626 4.740 0.001 0.000 0.183 431 N C 1.091 176.597 175.510 -0.007 0.000 1.022 431 N CA 0.872 53.905 53.050 -0.028 0.000 0.883 431 N CB 0.035 38.508 38.487 -0.023 0.000 0.965 431 N HN 0.128 nan 8.380 nan 0.000 0.438 432 K N -0.367 120.047 120.400 0.023 0.000 2.393 432 K HA 0.158 4.478 4.320 0.001 0.000 0.193 432 K C 0.889 177.530 176.600 0.067 0.000 1.026 432 K CA 0.220 56.532 56.287 0.041 0.000 1.064 432 K CB 0.445 32.978 32.500 0.055 0.000 0.833 432 K HN 0.268 nan 8.250 nan 0.000 0.521 433 G N 0.487 109.327 108.800 0.066 0.000 2.143 433 G HA2 -0.173 3.787 3.960 0.001 0.000 0.175 433 G HA3 -0.173 3.787 3.960 0.001 0.000 0.175 433 G C -0.316 174.667 174.900 0.140 0.000 1.004 433 G CA -0.174 44.980 45.100 0.090 0.000 0.671 433 G HN 0.045 nan 8.290 nan 0.000 0.512 434 V N 1.551 121.552 119.914 0.145 0.000 2.588 434 V HA 0.701 4.822 4.120 0.001 0.000 0.304 434 V C 0.300 176.453 176.094 0.100 0.000 1.042 434 V CA -0.644 61.758 62.300 0.169 0.000 0.877 434 V CB 1.847 33.858 31.823 0.313 0.000 0.996 434 V HN 0.319 nan 8.190 nan 0.000 0.425 435 M N 6.035 125.673 119.600 0.063 0.000 2.129 435 M HA 0.602 5.082 4.480 0.001 0.000 0.348 435 M C -1.001 175.228 176.300 -0.119 0.000 1.116 435 M CA -0.132 55.187 55.300 0.033 0.000 1.022 435 M CB 1.132 33.820 32.600 0.147 0.000 1.599 435 M HN 0.408 nan 8.290 nan 0.000 0.449 436 L N 1.430 122.502 121.223 -0.251 0.000 2.303 436 L HA 0.953 5.293 4.340 0.001 0.000 0.266 436 L C 0.422 176.875 176.870 -0.694 0.000 1.011 436 L CA -0.981 53.542 54.840 -0.528 0.000 0.818 436 L CB 1.991 43.696 42.059 -0.591 0.000 1.326 436 L HN 0.746 nan 8.230 nan 0.000 0.435 437 G N -0.818 107.435 108.800 -0.911 0.000 2.454 437 G HA2 0.668 4.628 3.960 0.001 0.000 0.329 437 G HA3 0.668 4.628 3.960 0.001 0.000 0.329 437 G C -0.853 173.628 174.900 -0.698 0.000 1.177 437 G CA -0.522 43.851 45.100 -1.213 0.000 0.951 437 G HN 0.751 nan 8.290 nan 0.000 0.485 438 G N -1.705 106.784 108.800 -0.518 0.000 2.489 438 G HA2 0.671 4.632 3.960 0.001 0.000 0.327 438 G HA3 0.671 4.632 3.960 0.001 0.000 0.327 438 G C -0.434 174.327 174.900 -0.231 0.000 1.189 438 G CA -0.147 44.746 45.100 -0.344 0.000 0.962 438 G HN 1.592 nan 8.290 nan 0.000 0.486 439 C N -1.512 117.676 119.300 -0.186 0.000 3.285 439 C HA 0.970 5.430 4.460 0.001 0.000 0.325 439 C C 0.973 175.909 174.990 -0.090 0.000 1.304 439 C CA 0.078 59.026 59.018 -0.118 0.000 1.319 439 C CB 1.089 28.763 27.740 -0.109 0.000 1.640 439 C HN 2.586 nan 8.230 nan 0.000 0.477 440 G N 1.763 110.530 108.800 -0.055 0.000 2.598 440 G HA2 -0.164 3.797 3.960 0.001 0.000 0.269 440 G HA3 -0.164 3.797 3.960 0.001 0.000 0.269 440 G C 0.171 175.046 174.900 -0.043 0.000 1.289 440 G CA 0.837 45.916 45.100 -0.035 0.000 0.926 440 G HN 1.026 nan 8.290 nan 0.000 0.567 441 D N 0.765 121.149 120.400 -0.027 0.000 2.091 441 D HA -0.040 4.600 4.640 0.001 0.000 0.199 441 D C 1.820 178.101 176.300 -0.033 0.000 0.980 441 D CA 1.698 55.684 54.000 -0.024 0.000 0.831 441 D CB -0.018 40.779 40.800 -0.005 0.000 0.987 441 D HN 0.723 nan 8.370 nan 0.000 0.460 442 K N 0.259 120.640 120.400 -0.032 0.000 2.706 442 K HA 0.343 4.664 4.320 0.001 0.000 0.203 442 K C -0.322 176.239 176.600 -0.065 0.000 1.102 442 K CA -0.335 55.934 56.287 -0.031 0.000 1.058 442 K CB 0.971 33.476 32.500 0.009 0.000 0.779 442 K HN -0.209 nan 8.250 nan 0.000 0.483 443 S N 1.364 116.994 115.700 -0.117 0.000 2.549 443 S HA 0.522 4.993 4.470 0.001 0.000 0.297 443 S C -0.199 174.192 174.600 -0.348 0.000 1.115 443 S CA -0.723 57.353 58.200 -0.207 0.000 1.059 443 S CB 1.370 64.475 63.200 -0.158 0.000 1.046 443 S HN 0.219 nan 8.310 nan 0.000 0.506 444 I N 3.023 123.221 120.570 -0.621 0.000 2.460 444 I HA 0.521 4.691 4.170 0.001 0.000 0.298 444 I C 0.274 175.921 176.117 -0.784 0.000 0.989 444 I CA -0.639 60.184 61.300 -0.794 0.000 1.173 444 I CB 1.242 38.599 38.000 -1.071 0.000 1.338 444 I HN 0.570 nan 8.210 nan 0.000 0.456 445 R N 4.989 125.063 120.500 -0.711 0.000 2.795 445 R HA 0.607 4.947 4.340 0.001 0.000 0.275 445 R C -2.151 173.704 176.300 -0.742 0.000 0.981 445 R CA -0.573 55.212 56.100 -0.524 0.000 0.917 445 R CB 1.758 31.849 30.300 -0.349 0.000 1.202 445 R HN 0.270 nan 8.270 nan 0.000 0.469 446 F N 1.203 120.903 119.950 -0.417 0.000 2.482 446 F HA 0.549 5.076 4.527 0.000 0.000 0.331 446 F C 0.368 175.892 175.800 -0.460 0.000 1.115 446 F CA -0.915 56.821 58.000 -0.441 0.000 0.955 446 F CB 1.934 40.648 39.000 -0.477 0.000 1.136 446 F HN 0.309 nan 8.300 nan 0.000 0.452 447 R N 2.605 122.963 120.500 -0.236 0.000 2.655 447 R HA 0.290 4.631 4.340 0.001 0.000 0.261 447 R C -3.070 173.072 176.300 -0.263 0.000 1.624 447 R CA -1.782 54.148 56.100 -0.282 0.000 1.655 447 R CB 0.802 30.944 30.300 -0.263 0.000 1.356 447 R HN 0.282 nan 8.270 nan 0.000 0.684 448 P HA 0.034 nan 4.420 nan 0.000 0.275 448 P C 0.555 177.709 177.300 -0.243 0.000 1.228 448 P CA 0.017 62.874 63.100 -0.406 0.000 0.786 448 P CB 0.691 31.826 31.700 -0.942 0.000 0.927 449 T N -0.041 114.407 114.554 -0.177 0.000 2.748 449 T HA 0.096 4.446 4.350 0.001 0.000 0.304 449 T C 1.247 175.907 174.700 -0.066 0.000 1.041 449 T CA -0.273 61.742 62.100 -0.142 0.000 1.033 449 T CB -0.171 68.597 68.868 -0.167 0.000 0.995 449 T HN 0.195 nan 8.240 nan 0.000 0.536 450 L N 1.612 122.798 121.223 -0.062 0.000 2.622 450 L HA 0.093 4.434 4.340 0.001 0.000 0.233 450 L C 2.053 178.943 176.870 0.033 0.000 1.156 450 L CA 0.114 54.943 54.840 -0.019 0.000 0.866 450 L CB -0.498 41.527 42.059 -0.057 0.000 0.980 450 L HN 0.754 nan 8.230 nan 0.000 0.448 451 V N -4.416 115.518 119.914 0.033 0.000 3.514 451 V HA 0.135 4.255 4.120 0.001 0.000 0.301 451 V C 0.506 176.612 176.094 0.020 0.000 1.346 451 V CA -0.579 61.751 62.300 0.050 0.000 1.156 451 V CB -1.054 30.804 31.823 0.059 0.000 1.029 451 V HN 0.140 nan 8.190 nan 0.000 0.428 452 F N 3.207 123.070 119.950 -0.146 0.000 2.484 452 F HA 0.640 5.167 4.527 0.000 0.000 0.360 452 F C 0.570 176.336 175.800 -0.057 0.000 1.101 452 F CA -0.406 57.472 58.000 -0.204 0.000 1.251 452 F CB 0.434 39.326 39.000 -0.180 0.000 1.132 452 F HN 0.084 nan 8.300 nan 0.000 0.570 453 R N 3.641 123.781 120.500 -0.600 0.000 2.950 453 R HA 0.199 4.539 4.340 0.001 0.000 0.253 453 R C 0.670 176.509 176.300 -0.767 0.000 1.168 453 R CA -0.166 55.628 56.100 -0.510 0.000 1.014 453 R CB 0.406 30.532 30.300 -0.290 0.000 1.228 453 R HN 0.708 nan 8.270 nan 0.000 0.487 454 D N 0.293 120.454 120.400 -0.398 0.000 2.158 454 D HA -0.243 4.397 4.640 0.001 0.000 0.197 454 D C 1.505 177.699 176.300 -0.176 0.000 0.995 454 D CA 1.914 55.742 54.000 -0.286 0.000 0.846 454 D CB -0.591 40.172 40.800 -0.062 0.000 0.941 454 D HN 0.728 nan 8.370 nan 0.000 0.456 455 H N -0.588 118.430 119.070 -0.087 0.000 2.462 455 H HA 0.006 4.563 4.556 0.000 0.000 0.292 455 H C 1.393 176.644 175.328 -0.129 0.000 1.049 455 H CA 1.312 57.327 56.048 -0.055 0.000 1.334 455 H CB -0.845 28.838 29.762 -0.132 0.000 1.404 455 H HN 0.313 nan 8.280 nan 0.000 0.544 456 H N 1.320 120.064 119.070 -0.542 0.000 2.389 456 H HA 0.079 4.636 4.556 0.001 0.000 0.299 456 H C 2.563 177.831 175.328 -0.100 0.000 1.081 456 H CA 1.532 57.401 56.048 -0.298 0.000 1.345 456 H CB 0.116 29.556 29.762 -0.537 0.000 1.393 456 H HN 0.540 nan 8.280 nan 0.000 0.520 457 A N 0.666 123.354 122.820 -0.220 0.000 1.873 457 A HA -0.209 4.111 4.320 0.001 0.000 0.215 457 A C 1.827 179.485 177.584 0.125 0.000 1.186 457 A CA 1.562 53.659 52.037 0.099 0.000 0.616 457 A CB -0.496 18.463 19.000 -0.069 0.000 0.823 457 A HN 0.469 nan 8.150 nan 0.000 0.442 458 H N -0.749 118.373 119.070 0.086 0.000 2.387 458 H HA -0.080 4.477 4.556 0.000 0.000 0.299 458 H C 2.127 177.517 175.328 0.103 0.000 1.090 458 H CA 1.622 57.718 56.048 0.081 0.000 1.332 458 H CB -0.382 29.410 29.762 0.049 0.000 1.386 458 H HN 0.471 nan 8.280 nan 0.000 0.516 459 L N 0.168 121.551 121.223 0.266 0.000 2.017 459 L HA -0.201 4.139 4.340 0.001 0.000 0.208 459 L C 2.538 179.560 176.870 0.254 0.000 1.073 459 L CA 1.290 56.274 54.840 0.240 0.000 0.745 459 L CB -0.391 41.824 42.059 0.261 0.000 0.894 459 L HN 0.100 nan 8.230 nan 0.000 0.432 460 F N 0.211 120.283 119.950 0.204 0.000 2.126 460 F HA -0.241 4.286 4.527 0.001 0.000 0.299 460 F C 1.932 177.858 175.800 0.210 0.000 1.096 460 F CA 1.756 59.885 58.000 0.215 0.000 1.255 460 F CB -0.395 38.754 39.000 0.248 0.000 0.997 460 F HN -0.014 nan 8.300 nan 0.000 0.479 461 L N 0.410 121.520 121.223 -0.188 0.000 2.093 461 L HA -0.220 4.120 4.340 0.001 0.000 0.208 461 L C 2.170 178.943 176.870 -0.162 0.000 1.085 461 L CA 1.175 55.832 54.840 -0.306 0.000 0.755 461 L CB -0.804 41.240 42.059 -0.025 0.000 0.904 461 L HN 0.171 nan 8.230 nan 0.000 0.435 462 N N 0.080 118.760 118.700 -0.032 0.000 2.270 462 N HA -0.084 4.656 4.740 0.001 0.000 0.181 462 N C 1.886 177.376 175.510 -0.033 0.000 1.016 462 N CA 1.183 54.232 53.050 -0.001 0.000 0.870 462 N CB -0.111 38.404 38.487 0.047 0.000 0.979 462 N HN 0.332 nan 8.380 nan 0.000 0.431 463 I N -0.280 120.267 120.570 -0.039 0.000 2.252 463 I HA -0.217 3.953 4.170 0.001 0.000 0.245 463 I C 1.789 177.862 176.117 -0.074 0.000 1.102 463 I CA 0.908 62.197 61.300 -0.018 0.000 1.385 463 I CB -0.159 37.884 38.000 0.072 0.000 1.064 463 I HN -0.047 nan 8.210 nan 0.000 0.414 464 F N 0.518 120.237 119.950 -0.385 0.000 2.407 464 F HA -0.138 4.390 4.527 0.001 0.000 0.299 464 F C 2.712 178.330 175.800 -0.304 0.000 1.097 464 F CA 1.128 58.899 58.000 -0.382 0.000 1.422 464 F CB -0.149 38.463 39.000 -0.647 0.000 1.067 464 F HN -0.043 nan 8.300 nan 0.000 0.539 465 S N -0.220 115.368 115.700 -0.187 0.000 2.371 465 S HA -0.154 4.316 4.470 0.001 0.000 0.224 465 S C 1.781 176.269 174.600 -0.188 0.000 1.029 465 S CA 1.675 59.779 58.200 -0.160 0.000 0.978 465 S CB -0.385 62.802 63.200 -0.022 0.000 0.833 465 S HN 0.351 nan 8.310 nan 0.000 0.466 466 D N 1.601 121.917 120.400 -0.141 0.000 2.087 466 D HA -0.073 4.568 4.640 0.001 0.000 0.192 466 D C 1.881 178.066 176.300 -0.192 0.000 0.993 466 D CA 1.492 55.424 54.000 -0.113 0.000 0.828 466 D CB -0.498 40.260 40.800 -0.071 0.000 0.968 466 D HN 0.424 nan 8.370 nan 0.000 0.448 467 I N 0.277 120.679 120.570 -0.280 0.000 2.185 467 I HA -0.292 3.878 4.170 0.001 0.000 0.246 467 I C 2.342 178.190 176.117 -0.449 0.000 1.088 467 I CA 0.940 62.030 61.300 -0.349 0.000 1.347 467 I CB -0.208 37.507 38.000 -0.476 0.000 1.041 467 I HN 0.050 nan 8.210 nan 0.000 0.415 468 L N 0.149 120.956 121.223 -0.692 0.000 2.109 468 L HA -0.149 4.192 4.340 0.001 0.000 0.207 468 L C 2.792 179.378 176.870 -0.473 0.000 1.086 468 L CA 1.121 55.439 54.840 -0.869 0.000 0.760 468 L CB -0.555 40.644 42.059 -1.434 0.000 0.910 468 L HN 0.223 nan 8.230 nan 0.000 0.437 469 A N -0.440 122.240 122.820 -0.234 0.000 1.978 469 A HA -0.224 4.096 4.320 0.001 0.000 0.220 469 A C 1.743 179.381 177.584 0.089 0.000 1.170 469 A CA 2.056 54.167 52.037 0.123 0.000 0.636 469 A CB -0.334 18.733 19.000 0.112 0.000 0.810 469 A HN 0.374 nan 8.150 nan 0.000 0.448 470 D N -2.271 118.120 120.400 -0.015 0.000 2.366 470 D HA 0.173 4.813 4.640 0.001 0.000 0.205 470 D C 0.585 176.864 176.300 -0.034 0.000 1.022 470 D CA -0.270 53.721 54.000 -0.016 0.000 0.868 470 D CB -0.122 40.648 40.800 -0.051 0.000 0.953 470 D HN 0.388 nan 8.370 nan 0.000 0.514 471 F N 0.000 119.809 119.950 -0.236 0.000 2.286 471 F HA 0.000 4.527 4.527 0.001 0.000 0.279 471 F CA 0.000 57.801 58.000 -0.331 0.000 1.383 471 F CB 0.000 38.536 39.000 -0.774 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574