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 1ohv_1_A DATA FIRST_RESID 11 DATA SEQUENCE FDYDGPLMKT EVPGPRSREL MKQLNIIQNA EAVHFFCNYE ESRGNYLVDV DATA SEQUENCE DGNRMLDLYS QISSIPIGYS HPALVKLVQQ PQNVSTFINR PALGILPPEN DATA SEQUENCE FVEKLRESLL SVAPKGMSQL ITMACGSCSN ENAFKTIFMW YRSKERGQSA DATA SEQUENCE FSKEELETCM INQAPGCPDY SILSFMGAFH GRTMGCLATT HSKAIHKIDI DATA SEQUENCE PSFDWPIAPF PRLKYPLEEF VKENQQEEAR CLEEVEDLIV KYRKKKKTVA DATA SEQUENCE GIIVEPIQSE GGDNHASDDF FRKLRDISRK HGCAFLVDEV QTGGGSTGKF DATA SEQUENCE WAHEHWGLDD PADVMTFSKK MMTGGFFHKE EFRPNAPYRI FNTWLGDPSK DATA SEQUENCE NLLLAEVINI IKREDLLSNA AHAGKVLLTG LLDLQARYPQ FISRVRGRGT DATA SEQUENCE FCSFDTPDES IRNKLISIAR NKGVMLGGCG DKSIRFRPTL VFRDHHAHLF DATA SEQUENCE LNIFSDILAD F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.788 175.800 -0.020 0.000 0.967 11 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 11 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 12 D N 0.756 121.164 120.400 0.013 0.000 2.596 12 D HA 0.639 5.368 4.640 0.147 0.000 0.262 12 D C -1.039 175.273 176.300 0.019 0.000 1.210 12 D CA -0.273 53.810 54.000 0.140 0.000 0.873 12 D CB 2.265 43.266 40.800 0.334 0.000 1.408 12 D HN 0.476 nan 8.370 nan 0.000 0.441 13 Y N -0.296 120.066 120.300 0.103 0.000 2.340 13 Y HA 0.375 5.013 4.550 0.147 0.000 0.327 13 Y C 1.855 177.679 175.900 -0.125 0.000 1.321 13 Y CA 0.674 58.679 58.100 -0.158 0.000 1.433 13 Y CB 0.789 38.945 38.460 -0.508 0.000 1.373 13 Y HN 0.537 nan 8.280 nan 0.000 0.538 14 D N -0.358 120.066 120.400 0.039 0.000 2.348 14 D HA 0.425 5.153 4.640 0.147 0.000 0.211 14 D C 0.727 177.058 176.300 0.053 0.000 0.998 14 D CA 0.996 55.026 54.000 0.049 0.000 0.873 14 D CB -0.026 40.790 40.800 0.028 0.000 0.925 14 D HN 0.844 nan 8.370 nan 0.000 0.524 15 G N -0.759 107.970 108.800 -0.118 0.000 2.313 15 G HA2 0.454 4.502 3.960 0.147 0.000 0.296 15 G HA3 0.454 4.502 3.960 0.147 0.000 0.296 15 G C -3.274 171.549 174.900 -0.129 0.000 1.356 15 G CA -0.211 44.909 45.100 0.033 0.000 0.833 15 G HN 0.078 nan 8.290 nan 0.000 0.552 16 P HA 0.579 nan 4.420 nan 0.000 0.276 16 P C -0.301 176.996 177.300 -0.006 0.000 1.244 16 P CA -0.106 63.066 63.100 0.119 0.000 0.801 16 P CB 1.327 33.163 31.700 0.226 0.000 1.006 17 L N 2.536 123.727 121.223 -0.054 0.000 2.541 17 L HA 0.595 5.023 4.340 0.147 0.000 0.266 17 L C -0.436 176.394 176.870 -0.066 0.000 0.966 17 L CA -0.910 53.890 54.840 -0.067 0.000 0.871 17 L CB 1.460 43.454 42.059 -0.109 0.000 1.232 17 L HN 0.221 nan 8.230 nan 0.000 0.408 18 M N 1.866 121.439 119.600 -0.044 0.000 2.300 18 M HA 0.544 5.112 4.480 0.147 0.000 0.348 18 M C 0.704 176.973 176.300 -0.051 0.000 1.151 18 M CA -0.305 54.964 55.300 -0.053 0.000 1.046 18 M CB 1.389 33.966 32.600 -0.038 0.000 1.647 18 M HN 0.744 nan 8.290 nan 0.000 0.451 19 K N 0.429 120.793 120.400 -0.061 0.000 2.387 19 K HA 0.142 4.550 4.320 0.147 0.000 0.197 19 K C 0.522 177.094 176.600 -0.047 0.000 1.127 19 K CA 0.544 56.801 56.287 -0.050 0.000 0.950 19 K CB 0.897 33.365 32.500 -0.053 0.000 1.017 19 K HN 0.869 nan 8.250 nan 0.000 0.519 20 T N -1.971 112.548 114.554 -0.058 0.000 2.841 20 T HA 0.448 4.886 4.350 0.147 0.000 0.296 20 T C -0.382 174.282 174.700 -0.060 0.000 1.166 20 T CA -0.755 61.314 62.100 -0.052 0.000 1.007 20 T CB 1.553 70.391 68.868 -0.050 0.000 1.253 20 T HN 0.086 nan 8.240 nan 0.000 0.511 21 E N -0.048 120.124 120.200 -0.046 0.000 2.459 21 E HA 0.484 4.922 4.350 0.147 0.000 0.264 21 E C -0.121 176.439 176.600 -0.066 0.000 1.055 21 E CA -0.238 56.135 56.400 -0.046 0.000 0.957 21 E CB -0.081 29.602 29.700 -0.028 0.000 0.952 21 E HN 0.881 nan 8.360 nan 0.000 0.448 22 V N 4.286 124.154 119.914 -0.076 0.000 2.487 22 V HA 0.518 4.727 4.120 0.147 0.000 0.298 22 V C -2.111 173.975 176.094 -0.015 0.000 1.028 22 V CA -1.485 60.753 62.300 -0.104 0.000 0.860 22 V CB 1.641 33.318 31.823 -0.244 0.000 0.991 22 V HN 0.891 nan 8.190 nan 0.000 0.427 23 P HA 0.290 nan 4.420 nan 0.000 0.275 23 P C 0.145 177.457 177.300 0.020 0.000 1.228 23 P CA 0.198 63.340 63.100 0.071 0.000 0.786 23 P CB 1.202 33.001 31.700 0.165 0.000 0.927 24 G N 2.105 110.906 108.800 0.001 0.000 2.535 24 G HA2 0.364 4.412 3.960 0.147 0.000 0.303 24 G HA3 0.364 4.412 3.960 0.147 0.000 0.303 24 G C -1.782 173.120 174.900 0.003 0.000 1.237 24 G CA -1.324 43.767 45.100 -0.013 0.000 0.986 24 G HN 0.221 nan 8.290 nan 0.000 0.494 25 P HA -0.104 nan 4.420 nan 0.000 0.215 25 P C 2.353 179.640 177.300 -0.021 0.000 1.157 25 P CA 2.529 65.621 63.100 -0.013 0.000 0.868 25 P CB 0.028 31.717 31.700 -0.018 0.000 0.788 26 R N -0.002 120.483 120.500 -0.026 0.000 2.081 26 R HA -0.061 4.367 4.340 0.147 0.000 0.235 26 R C 2.440 178.701 176.300 -0.066 0.000 1.131 26 R CA 2.247 58.319 56.100 -0.047 0.000 0.960 26 R CB -2.122 28.155 30.300 -0.037 0.000 0.856 26 R HN 0.196 nan 8.270 nan 0.000 0.436 27 S N 0.163 115.868 115.700 0.008 0.000 2.368 27 S HA -0.128 4.430 4.470 0.147 0.000 0.225 27 S C 2.188 176.817 174.600 0.049 0.000 1.030 27 S CA 1.347 59.602 58.200 0.091 0.000 0.999 27 S CB -0.232 63.112 63.200 0.240 0.000 0.844 27 S HN 0.642 nan 8.310 nan 0.000 0.459 28 R N 0.887 121.410 120.500 0.038 0.000 2.096 28 R HA -0.023 4.405 4.340 0.147 0.000 0.235 28 R C 2.326 178.615 176.300 -0.020 0.000 1.127 28 R CA 0.925 57.044 56.100 0.031 0.000 0.968 28 R CB -0.236 30.079 30.300 0.025 0.000 0.861 28 R HN 0.324 nan 8.270 nan 0.000 0.440 29 E N 1.195 121.357 120.200 -0.063 0.000 2.051 29 E HA -0.151 4.287 4.350 0.147 0.000 0.192 29 E C 2.053 178.551 176.600 -0.170 0.000 0.991 29 E CA 1.203 57.547 56.400 -0.094 0.000 0.799 29 E CB -0.033 29.611 29.700 -0.093 0.000 0.748 29 E HN 0.293 nan 8.360 nan 0.000 0.449 30 L N -0.170 120.849 121.223 -0.339 0.000 2.093 30 L HA -0.139 4.289 4.340 0.147 0.000 0.208 30 L C 2.737 179.339 176.870 -0.447 0.000 1.085 30 L CA 0.797 55.230 54.840 -0.678 0.000 0.755 30 L CB -0.307 40.816 42.059 -1.560 0.000 0.904 30 L HN 0.147 nan 8.230 nan 0.000 0.435 31 M N -0.614 118.917 119.600 -0.116 0.000 2.159 31 M HA -0.230 4.338 4.480 0.147 0.000 0.263 31 M C 2.648 179.007 176.300 0.099 0.000 1.063 31 M CA 1.742 57.170 55.300 0.213 0.000 1.110 31 M CB -0.323 32.417 32.600 0.235 0.000 1.374 31 M HN 0.063 nan 8.290 nan 0.000 0.411 32 K N 0.349 120.764 120.400 0.024 0.000 2.026 32 K HA -0.174 4.234 4.320 0.147 0.000 0.208 32 K C 1.700 178.309 176.600 0.014 0.000 1.048 32 K CA 1.871 58.169 56.287 0.018 0.000 0.929 32 K CB -0.579 31.919 32.500 -0.003 0.000 0.713 32 K HN 0.591 nan 8.250 nan 0.000 0.439 33 Q N -0.372 119.418 119.800 -0.016 0.000 2.061 33 Q HA -0.118 4.310 4.340 0.147 0.000 0.204 33 Q C 2.227 178.250 176.000 0.038 0.000 0.984 33 Q CA 1.969 57.767 55.803 -0.008 0.000 0.846 33 Q CB -0.340 28.368 28.738 -0.050 0.000 0.902 33 Q HN 0.340 nan 8.270 nan 0.000 0.421 34 L N 1.116 122.391 121.223 0.087 0.000 2.141 34 L HA -0.135 4.293 4.340 0.147 0.000 0.209 34 L C 1.710 178.637 176.870 0.096 0.000 1.094 34 L CA 1.740 56.663 54.840 0.139 0.000 0.763 34 L CB -0.603 41.626 42.059 0.283 0.000 0.908 34 L HN 0.158 nan 8.230 nan 0.000 0.437 35 N N -0.725 118.025 118.700 0.084 0.000 2.381 35 N HA -0.167 4.661 4.740 0.147 0.000 0.182 35 N C 1.688 177.224 175.510 0.044 0.000 1.025 35 N CA 0.934 54.021 53.050 0.062 0.000 0.888 35 N CB -0.047 38.474 38.487 0.058 0.000 0.965 35 N HN 0.277 nan 8.380 nan 0.000 0.438 36 I N 0.292 120.885 120.570 0.038 0.000 2.264 36 I HA -0.211 4.047 4.170 0.147 0.000 0.248 36 I C 1.726 177.861 176.117 0.030 0.000 1.111 36 I CA 1.194 62.511 61.300 0.029 0.000 1.382 36 I CB -0.710 37.304 38.000 0.023 0.000 1.060 36 I HN 0.256 nan 8.210 nan 0.000 0.418 37 I N -0.864 119.728 120.570 0.037 0.000 3.228 37 I HA -0.055 4.203 4.170 0.147 0.000 0.279 37 I C 0.882 177.018 176.117 0.033 0.000 1.221 37 I CA 0.279 61.600 61.300 0.034 0.000 1.458 37 I CB 0.250 38.275 38.000 0.040 0.000 1.105 37 I HN 0.355 nan 8.210 nan 0.000 0.445 38 Q N -0.765 119.057 119.800 0.037 0.000 2.633 38 Q HA 0.235 4.663 4.340 0.147 0.000 0.289 38 Q C -1.000 175.021 176.000 0.035 0.000 0.940 38 Q CA -0.906 54.916 55.803 0.032 0.000 0.785 38 Q CB 0.680 29.436 28.738 0.029 0.000 1.467 38 Q HN -0.101 nan 8.270 nan 0.000 0.401 39 N N 0.141 118.858 118.700 0.029 0.000 2.438 39 N HA 0.164 4.992 4.740 0.147 0.000 0.267 39 N C -0.686 174.844 175.510 0.033 0.000 1.222 39 N CA 0.917 53.986 53.050 0.031 0.000 0.930 39 N CB 1.286 39.789 38.487 0.027 0.000 1.083 39 N HN 0.678 nan 8.380 nan 0.000 0.476 40 A N 3.680 126.526 122.820 0.044 0.000 2.564 40 A HA 0.159 4.567 4.320 0.147 0.000 0.279 40 A C 1.304 178.921 177.584 0.055 0.000 1.232 40 A CA -0.346 51.721 52.037 0.051 0.000 0.950 40 A CB 0.058 19.110 19.000 0.087 0.000 1.138 40 A HN 0.784 nan 8.150 nan 0.000 0.526 41 E N 0.239 120.468 120.200 0.047 0.000 2.153 41 E HA -0.156 4.282 4.350 0.147 0.000 0.194 41 E C 2.085 178.722 176.600 0.060 0.000 0.988 41 E CA 1.067 57.498 56.400 0.051 0.000 0.811 41 E CB -0.082 29.643 29.700 0.042 0.000 0.746 41 E HN 0.668 nan 8.360 nan 0.000 0.466 42 A N 1.126 123.975 122.820 0.048 0.000 2.067 42 A HA -0.036 4.372 4.320 0.147 0.000 0.219 42 A C 1.256 178.889 177.584 0.081 0.000 1.158 42 A CA 0.259 52.331 52.037 0.059 0.000 0.661 42 A CB -0.118 18.889 19.000 0.011 0.000 0.801 42 A HN 0.037 nan 8.150 nan 0.000 0.452 43 V N 1.597 121.531 119.914 0.035 0.000 2.509 43 V HA -0.044 4.164 4.120 0.147 0.000 0.297 43 V C 1.408 177.593 176.094 0.153 0.000 1.014 43 V CA 0.325 62.618 62.300 -0.011 0.000 1.127 43 V CB -0.091 31.715 31.823 -0.028 0.000 0.925 43 V HN 0.587 nan 8.190 nan 0.000 0.480 44 H N 5.273 124.259 119.070 -0.140 0.000 2.317 44 H HA 0.249 4.894 4.556 0.148 0.000 0.304 44 H C 0.235 175.651 175.328 0.147 0.000 1.067 44 H CA 1.403 57.416 56.048 -0.057 0.000 1.352 44 H CB 0.044 29.667 29.762 -0.232 0.000 1.398 44 H HN 0.685 nan 8.280 nan 0.000 0.510 45 F N -3.985 116.046 119.950 0.136 0.000 2.842 45 F HA 0.413 5.026 4.527 0.144 0.000 0.319 45 F C -1.566 174.272 175.800 0.063 0.000 1.159 45 F CA -1.861 56.221 58.000 0.138 0.000 0.902 45 F CB 0.545 39.608 39.000 0.104 0.000 1.311 45 F HN -0.300 nan 8.300 nan 0.000 0.453 46 F N 1.269 121.344 119.950 0.210 0.000 2.379 46 F HA 0.652 5.267 4.527 0.147 0.000 0.332 46 F C 0.272 176.142 175.800 0.117 0.000 1.096 46 F CA -0.649 57.405 58.000 0.090 0.000 1.105 46 F CB 1.385 40.425 39.000 0.066 0.000 1.189 46 F HN 0.652 nan 8.300 nan 0.000 0.515 47 C N 2.263 121.613 119.300 0.084 0.000 2.529 47 C HA 0.385 4.934 4.460 0.147 0.000 0.329 47 C C 0.046 174.912 174.990 -0.207 0.000 1.194 47 C CA -1.044 57.865 59.018 -0.182 0.000 1.779 47 C CB 1.590 28.860 27.740 -0.782 0.000 2.322 47 C HN 0.705 nan 8.230 nan 0.000 0.500 48 N N 0.494 119.049 118.700 -0.241 0.000 2.955 48 N HA 0.228 5.056 4.740 0.147 0.000 0.242 48 N C 0.161 175.550 175.510 -0.203 0.000 1.123 48 N CA -0.182 52.788 53.050 -0.133 0.000 0.949 48 N CB -0.011 38.443 38.487 -0.054 0.000 1.214 48 N HN 0.630 nan 8.380 nan 0.000 0.504 49 Y N 1.158 121.448 120.300 -0.017 0.000 2.274 49 Y HA -0.108 4.530 4.550 0.146 0.000 0.290 49 Y C 1.733 177.639 175.900 0.009 0.000 1.145 49 Y CA 0.952 59.024 58.100 -0.048 0.000 1.203 49 Y CB 0.194 38.639 38.460 -0.025 0.000 0.984 49 Y HN 0.431 nan 8.280 nan 0.000 0.533 50 E N -0.185 120.104 120.200 0.149 0.000 2.160 50 E HA -0.153 4.285 4.350 0.147 0.000 0.195 50 E C 2.047 178.707 176.600 0.100 0.000 0.991 50 E CA 1.548 58.014 56.400 0.110 0.000 0.810 50 E CB -0.176 29.571 29.700 0.079 0.000 0.742 50 E HN 0.273 nan 8.360 nan 0.000 0.466 51 E N -0.407 119.845 120.200 0.087 0.000 2.472 51 E HA 0.194 4.632 4.350 0.147 0.000 0.196 51 E C 0.167 176.886 176.600 0.198 0.000 1.033 51 E CA -0.036 56.439 56.400 0.126 0.000 0.886 51 E CB 0.706 30.461 29.700 0.091 0.000 0.944 51 E HN 0.122 nan 8.360 nan 0.000 0.492 52 S N 1.123 116.898 115.700 0.126 0.000 2.548 52 S HA 0.515 5.073 4.470 0.147 0.000 0.277 52 S C 0.107 174.896 174.600 0.315 0.000 1.315 52 S CA -0.172 58.120 58.200 0.152 0.000 1.050 52 S CB 0.833 63.921 63.200 -0.188 0.000 0.918 52 S HN 0.202 nan 8.310 nan 0.000 0.497 53 R N 0.564 121.340 120.500 0.460 0.000 2.548 53 R HA 0.531 4.960 4.340 0.147 0.000 0.280 53 R C 0.703 177.260 176.300 0.429 0.000 1.061 53 R CA 0.430 56.739 56.100 0.348 0.000 0.915 53 R CB 1.252 31.592 30.300 0.067 0.000 1.210 53 R HN 0.873 nan 8.270 nan 0.000 0.442 54 G N 2.745 111.721 108.800 0.294 0.000 2.629 54 G HA2 -0.452 3.596 3.960 0.147 0.000 0.313 54 G HA3 -0.452 3.596 3.960 0.147 0.000 0.313 54 G C 0.373 175.392 174.900 0.199 0.000 1.217 54 G CA 0.838 46.072 45.100 0.222 0.000 0.994 54 G HN 0.715 nan 8.290 nan 0.000 0.549 55 N N 0.165 118.934 118.700 0.115 0.000 2.461 55 N HA 0.280 5.108 4.740 0.147 0.000 0.188 55 N C -0.251 175.160 175.510 -0.164 0.000 1.134 55 N CA 0.349 53.308 53.050 -0.152 0.000 0.878 55 N CB 0.128 38.271 38.487 -0.574 0.000 0.972 55 N HN 0.435 nan 8.380 nan 0.000 0.456 56 Y N 0.457 120.960 120.300 0.338 0.000 2.335 56 Y HA 0.397 5.036 4.550 0.148 0.000 0.338 56 Y C -0.406 175.629 175.900 0.225 0.000 0.977 56 Y CA -1.200 57.067 58.100 0.278 0.000 1.114 56 Y CB 1.065 39.678 38.460 0.255 0.000 1.182 56 Y HN -0.103 nan 8.280 nan 0.000 0.463 57 L N 4.760 126.108 121.223 0.209 0.000 2.275 57 L HA 0.640 5.068 4.340 0.147 0.000 0.288 57 L C -0.984 175.859 176.870 -0.045 0.000 1.046 57 L CA -0.589 54.211 54.840 -0.066 0.000 0.805 57 L CB 0.976 43.042 42.059 0.010 0.000 1.193 57 L HN 0.416 nan 8.230 nan 0.000 0.426 58 V N 4.891 124.724 119.914 -0.135 0.000 2.435 58 V HA 0.403 4.611 4.120 0.147 0.000 0.290 58 V C -0.264 175.758 176.094 -0.120 0.000 1.030 58 V CA -0.759 61.469 62.300 -0.120 0.000 0.881 58 V CB 1.502 33.266 31.823 -0.099 0.000 0.983 58 V HN 0.902 nan 8.190 nan 0.000 0.445 59 D N 3.755 124.097 120.400 -0.096 0.000 2.466 59 D HA 0.202 4.930 4.640 0.147 0.000 0.262 59 D C 1.111 177.400 176.300 -0.019 0.000 1.177 59 D CA -0.238 53.750 54.000 -0.021 0.000 1.035 59 D CB 1.349 42.081 40.800 -0.114 0.000 1.105 59 D HN 0.317 nan 8.370 nan 0.000 0.551 60 V N -2.967 116.974 119.914 0.045 0.000 3.141 60 V HA -0.012 4.196 4.120 0.147 0.000 0.265 60 V C 0.712 176.803 176.094 -0.005 0.000 1.126 60 V CA 1.283 63.601 62.300 0.029 0.000 1.141 60 V CB -0.620 31.241 31.823 0.065 0.000 0.743 60 V HN 0.443 nan 8.190 nan 0.000 0.492 61 D N 0.816 121.201 120.400 -0.025 0.000 2.340 61 D HA 0.265 4.993 4.640 0.147 0.000 0.217 61 D C 1.773 178.039 176.300 -0.057 0.000 1.081 61 D CA 0.935 54.910 54.000 -0.042 0.000 0.842 61 D CB 0.792 41.562 40.800 -0.050 0.000 0.934 61 D HN 0.709 nan 8.370 nan 0.000 0.511 62 G N 1.510 110.272 108.800 -0.063 0.000 2.179 62 G HA2 -0.249 3.799 3.960 0.147 0.000 0.260 62 G HA3 -0.249 3.799 3.960 0.147 0.000 0.260 62 G C 0.303 175.143 174.900 -0.100 0.000 0.977 62 G CA -0.411 44.646 45.100 -0.071 0.000 0.641 62 G HN 0.211 nan 8.290 nan 0.000 0.533 63 N N 0.347 118.974 118.700 -0.121 0.000 2.513 63 N HA 0.347 5.175 4.740 0.147 0.000 0.268 63 N C 0.254 175.674 175.510 -0.151 0.000 1.180 63 N CA 0.186 53.150 53.050 -0.143 0.000 0.948 63 N CB 0.966 39.337 38.487 -0.193 0.000 1.083 63 N HN 0.535 nan 8.380 nan 0.000 0.455 64 R N 2.564 122.984 120.500 -0.134 0.000 2.422 64 R HA 0.359 4.788 4.340 0.147 0.000 0.307 64 R C -0.978 175.331 176.300 0.015 0.000 1.004 64 R CA -0.428 55.597 56.100 -0.125 0.000 0.882 64 R CB 0.574 30.698 30.300 -0.294 0.000 1.164 64 R HN 0.504 nan 8.270 nan 0.000 0.489 65 M N 4.241 123.892 119.600 0.086 0.000 2.404 65 M HA 0.280 4.848 4.480 0.147 0.000 0.338 65 M C -0.624 175.813 176.300 0.227 0.000 1.150 65 M CA -1.193 54.195 55.300 0.147 0.000 1.016 65 M CB 1.926 34.561 32.600 0.060 0.000 1.672 65 M HN 0.405 nan 8.290 nan 0.000 0.448 66 L N 3.063 124.392 121.223 0.177 0.000 2.500 66 L HA 0.133 4.561 4.340 0.147 0.000 0.272 66 L C -0.522 176.334 176.870 -0.025 0.000 1.149 66 L CA 0.578 55.347 54.840 -0.117 0.000 0.897 66 L CB -0.073 42.011 42.059 0.041 0.000 1.178 66 L HN 0.509 nan 8.230 nan 0.000 0.473 67 D N 5.254 125.621 120.400 -0.054 0.000 2.443 67 D HA 0.193 4.921 4.640 0.147 0.000 0.221 67 D C 0.227 176.513 176.300 -0.024 0.000 1.097 67 D CA -0.087 53.947 54.000 0.057 0.000 0.865 67 D CB 0.568 41.500 40.800 0.219 0.000 1.034 67 D HN 0.630 nan 8.370 nan 0.000 0.511 68 L N 3.673 124.866 121.223 -0.050 0.000 2.791 68 L HA 0.152 4.580 4.340 0.147 0.000 0.239 68 L C 0.413 177.224 176.870 -0.097 0.000 1.203 68 L CA -0.233 54.519 54.840 -0.148 0.000 1.002 68 L CB -0.054 41.886 42.059 -0.199 0.000 1.295 68 L HN 0.405 nan 8.230 nan 0.000 0.504 69 Y N 0.853 121.044 120.300 -0.182 0.000 2.589 69 Y HA -0.006 4.635 4.550 0.151 0.000 0.271 69 Y C 1.669 177.482 175.900 -0.145 0.000 1.107 69 Y CA -0.013 57.977 58.100 -0.183 0.000 1.273 69 Y CB 0.540 38.923 38.460 -0.128 0.000 1.266 69 Y HN 0.322 nan 8.280 nan 0.000 0.504 70 S N 1.524 117.179 115.700 -0.076 0.000 3.631 70 S HA -0.285 4.273 4.470 0.147 0.000 0.366 70 S C -0.164 174.312 174.600 -0.207 0.000 0.993 70 S CA 0.742 58.855 58.200 -0.145 0.000 1.167 70 S CB -2.319 60.744 63.200 -0.228 0.000 0.909 70 S HN 0.612 nan 8.310 nan 0.000 0.478 71 Q N -0.662 119.049 119.800 -0.149 0.000 2.463 71 Q HA -0.228 4.200 4.340 0.147 0.000 0.299 71 Q C 0.819 176.585 176.000 -0.391 0.000 1.353 71 Q CA 1.219 56.911 55.803 -0.185 0.000 0.828 71 Q CB -2.634 26.065 28.738 -0.066 0.000 1.157 71 Q HN 1.745 nan 8.270 nan 0.000 0.436 72 I N -2.479 117.590 120.570 -0.835 0.000 6.341 72 I HA -0.311 3.947 4.170 0.147 0.000 0.126 72 I C 0.558 176.352 176.117 -0.539 0.000 1.823 72 I CA 0.964 61.709 61.300 -0.925 0.000 2.045 72 I CB -2.154 35.543 38.000 -0.505 0.000 3.471 72 I HN 0.510 nan 8.210 nan 0.000 0.172 73 S N 0.226 115.622 115.700 -0.506 0.000 3.672 73 S HA -0.194 4.364 4.470 0.147 0.000 0.319 73 S C 1.119 175.594 174.600 -0.208 0.000 1.151 73 S CA 1.273 59.283 58.200 -0.317 0.000 0.911 73 S CB -0.889 62.146 63.200 -0.274 0.000 0.939 73 S HN 1.246 nan 8.310 nan 0.000 0.524 74 S N -0.647 114.930 115.700 -0.204 0.000 2.578 74 S HA 0.432 4.991 4.470 0.147 0.000 0.228 74 S C 0.264 174.784 174.600 -0.133 0.000 1.022 74 S CA -0.441 57.677 58.200 -0.136 0.000 0.967 74 S CB 0.321 63.450 63.200 -0.118 0.000 0.914 74 S HN 0.461 nan 8.310 nan 0.000 0.515 75 I N 4.454 124.917 120.570 -0.178 0.000 2.291 75 I HA 0.332 4.590 4.170 0.147 0.000 0.290 75 I C -1.565 174.432 176.117 -0.201 0.000 1.050 75 I CA -2.248 58.928 61.300 -0.206 0.000 1.245 75 I CB 1.006 38.799 38.000 -0.344 0.000 1.405 75 I HN 0.079 nan 8.210 nan 0.000 0.478 76 P HA -0.034 nan 4.420 nan 0.000 0.215 76 P C 0.936 178.155 177.300 -0.136 0.000 1.157 76 P CA 1.393 64.404 63.100 -0.149 0.000 0.856 76 P CB 0.555 32.180 31.700 -0.126 0.000 0.786 77 I N -5.208 115.292 120.570 -0.117 0.000 3.491 77 I HA 0.646 4.904 4.170 0.147 0.000 0.332 77 I C 0.223 176.355 176.117 0.026 0.000 1.565 77 I CA -0.605 60.662 61.300 -0.054 0.000 1.050 77 I CB 0.360 38.286 38.000 -0.122 0.000 1.348 77 I HN 0.031 nan 8.210 nan 0.000 0.506 78 G N 1.200 109.934 108.800 -0.111 0.000 2.756 78 G HA2 -0.237 3.812 3.960 0.147 0.000 0.678 78 G HA3 -0.237 3.812 3.960 0.147 0.000 0.678 78 G C -0.869 173.950 174.900 -0.134 0.000 1.349 78 G CA -0.765 44.238 45.100 -0.162 0.000 0.847 78 G HN 0.376 nan 8.290 nan 0.000 0.548 79 Y N 0.471 120.850 120.300 0.132 0.000 2.346 79 Y HA 0.397 5.034 4.550 0.145 0.000 0.330 79 Y C 1.798 177.783 175.900 0.141 0.000 1.178 79 Y CA 0.917 59.109 58.100 0.152 0.000 1.331 79 Y CB 1.363 39.947 38.460 0.205 0.000 1.253 79 Y HN 1.113 nan 8.280 nan 0.000 0.529 80 S N 0.858 116.736 115.700 0.296 0.000 3.549 80 S HA -0.262 4.296 4.470 0.147 0.000 0.366 80 S C -0.186 174.502 174.600 0.147 0.000 1.012 80 S CA 0.393 58.709 58.200 0.192 0.000 1.141 80 S CB -1.846 61.456 63.200 0.170 0.000 0.910 80 S HN 0.705 nan 8.310 nan 0.000 0.471 81 H N 1.712 120.829 119.070 0.078 0.000 3.004 81 H HA 0.089 4.733 4.556 0.146 0.000 0.316 81 H C -1.561 173.792 175.328 0.042 0.000 1.014 81 H CA -1.118 54.960 56.048 0.050 0.000 1.454 81 H CB 0.802 30.582 29.762 0.029 0.000 1.472 81 H HN 0.063 nan 8.280 nan 0.000 0.571 82 P HA -0.138 nan 4.420 nan 0.000 0.217 82 P C 1.077 178.474 177.300 0.162 0.000 1.148 82 P CA 1.879 65.002 63.100 0.040 0.000 0.828 82 P CB 0.133 31.793 31.700 -0.066 0.000 0.783 83 A N -0.890 122.155 122.820 0.375 0.000 1.969 83 A HA -0.113 4.295 4.320 0.147 0.000 0.218 83 A C 2.139 179.809 177.584 0.143 0.000 1.169 83 A CA 1.204 53.379 52.037 0.229 0.000 0.635 83 A CB -1.416 17.699 19.000 0.190 0.000 0.810 83 A HN 0.136 nan 8.150 nan 0.000 0.445 84 L N -0.851 120.472 121.223 0.166 0.000 2.131 84 L HA -0.083 4.346 4.340 0.147 0.000 0.206 84 L C 2.453 179.382 176.870 0.099 0.000 1.087 84 L CA 0.558 55.462 54.840 0.106 0.000 0.767 84 L CB -0.587 41.530 42.059 0.096 0.000 0.917 84 L HN 0.204 nan 8.230 nan 0.000 0.441 85 V N 0.998 120.971 119.914 0.099 0.000 2.282 85 V HA -0.374 3.834 4.120 0.147 0.000 0.249 85 V C 3.180 179.306 176.094 0.054 0.000 1.057 85 V CA 2.682 65.019 62.300 0.062 0.000 1.032 85 V CB -1.069 30.786 31.823 0.053 0.000 0.645 85 V HN 0.573 nan 8.190 nan 0.000 0.447 86 K N -0.301 120.137 120.400 0.065 0.000 2.063 86 K HA -0.141 4.267 4.320 0.147 0.000 0.208 86 K C 2.027 178.666 176.600 0.065 0.000 1.048 86 K CA 1.984 58.304 56.287 0.056 0.000 0.928 86 K CB -0.975 31.558 32.500 0.055 0.000 0.713 86 K HN 0.524 nan 8.250 nan 0.000 0.442 87 L N 0.454 121.726 121.223 0.083 0.000 2.012 87 L HA -0.194 4.234 4.340 0.147 0.000 0.210 87 L C 2.603 179.570 176.870 0.160 0.000 1.073 87 L CA 1.338 56.246 54.840 0.113 0.000 0.748 87 L CB -0.586 41.551 42.059 0.130 0.000 0.891 87 L HN 0.236 nan 8.230 nan 0.000 0.431 88 V N -0.642 119.347 119.914 0.125 0.000 2.515 88 V HA -0.263 3.946 4.120 0.147 0.000 0.250 88 V C 2.301 178.409 176.094 0.023 0.000 1.058 88 V CA 1.491 63.816 62.300 0.042 0.000 1.064 88 V CB -0.525 31.220 31.823 -0.130 0.000 0.675 88 V HN 0.514 nan 8.190 nan 0.000 0.461 89 Q N -0.637 119.182 119.800 0.031 0.000 2.369 89 Q HA -0.058 4.370 4.340 0.147 0.000 0.206 89 Q C 0.504 176.528 176.000 0.040 0.000 0.963 89 Q CA 0.356 56.173 55.803 0.023 0.000 0.894 89 Q CB 0.012 28.763 28.738 0.021 0.000 0.965 89 Q HN 0.545 nan 8.270 nan 0.000 0.475 90 Q N 0.815 120.653 119.800 0.063 0.000 2.281 90 Q HA 0.049 4.477 4.340 0.147 0.000 0.267 90 Q C -1.804 174.236 176.000 0.067 0.000 1.053 90 Q CA -1.620 54.218 55.803 0.059 0.000 0.905 90 Q CB 0.565 29.340 28.738 0.062 0.000 1.195 90 Q HN 0.043 nan 8.270 nan 0.000 0.398 91 P HA -0.198 nan 4.420 nan 0.000 0.217 91 P C 0.647 177.978 177.300 0.052 0.000 1.148 91 P CA 1.325 64.453 63.100 0.047 0.000 0.828 91 P CB 0.443 32.163 31.700 0.032 0.000 0.783 92 Q N -1.076 118.751 119.800 0.045 0.000 2.291 92 Q HA -0.100 4.328 4.340 0.147 0.000 0.206 92 Q C 1.376 177.401 176.000 0.042 0.000 0.976 92 Q CA 1.096 56.921 55.803 0.036 0.000 0.875 92 Q CB -0.840 27.913 28.738 0.026 0.000 0.927 92 Q HN 0.318 nan 8.270 nan 0.000 0.450 93 N N -0.848 117.897 118.700 0.075 0.000 2.336 93 N HA 0.035 4.864 4.740 0.147 0.000 0.189 93 N C 1.139 176.752 175.510 0.173 0.000 1.113 93 N CA 0.131 53.233 53.050 0.088 0.000 0.858 93 N CB 0.385 38.963 38.487 0.150 0.000 0.970 93 N HN 0.061 nan 8.380 nan 0.000 0.471 94 V N 0.500 120.516 119.914 0.169 0.000 2.255 94 V HA -0.251 3.957 4.120 0.147 0.000 0.247 94 V C 2.470 178.656 176.094 0.154 0.000 1.051 94 V CA 2.010 64.427 62.300 0.196 0.000 1.018 94 V CB -0.787 31.099 31.823 0.104 0.000 0.641 94 V HN 0.349 nan 8.190 nan 0.000 0.445 95 S N -0.542 115.199 115.700 0.067 0.000 2.374 95 S HA -0.275 4.283 4.470 0.147 0.000 0.227 95 S C 2.053 176.643 174.600 -0.018 0.000 1.037 95 S CA 2.484 60.699 58.200 0.025 0.000 1.024 95 S CB -0.520 62.684 63.200 0.006 0.000 0.861 95 S HN 0.717 nan 8.310 nan 0.000 0.456 96 T N 0.869 115.369 114.554 -0.090 0.000 2.759 96 T HA -0.060 4.379 4.350 0.147 0.000 0.269 96 T C 1.212 175.732 174.700 -0.300 0.000 1.042 96 T CA 1.637 63.593 62.100 -0.239 0.000 1.140 96 T CB -0.458 68.179 68.868 -0.385 0.000 0.864 96 T HN 0.542 nan 8.240 nan 0.000 0.455 97 F N 0.569 120.499 119.950 -0.034 0.000 2.512 97 F HA 0.275 4.890 4.527 0.146 0.000 0.296 97 F C 1.939 177.705 175.800 -0.056 0.000 1.110 97 F CA 0.216 58.187 58.000 -0.047 0.000 1.446 97 F CB -0.152 38.827 39.000 -0.035 0.000 1.092 97 F HN 0.206 nan 8.300 nan 0.000 0.554 98 I N -4.043 116.594 120.570 0.112 0.000 4.288 98 I HA 0.286 4.544 4.170 0.147 0.000 0.331 98 I C -0.232 175.893 176.117 0.013 0.000 1.322 98 I CA 0.056 61.390 61.300 0.056 0.000 1.149 98 I CB 0.150 38.186 38.000 0.061 0.000 1.112 98 I HN -0.193 nan 8.210 nan 0.000 0.403 99 N N 3.577 122.273 118.700 -0.007 0.000 2.800 99 N HA 0.290 5.118 4.740 0.147 0.000 0.240 99 N C -0.970 174.513 175.510 -0.045 0.000 1.096 99 N CA -0.193 52.848 53.050 -0.014 0.000 0.877 99 N CB 1.315 39.798 38.487 -0.008 0.000 1.138 99 N HN 0.293 nan 8.380 nan 0.000 0.509 100 R N 2.249 122.711 120.500 -0.063 0.000 2.216 100 R HA 0.314 4.742 4.340 0.147 0.000 0.332 100 R C -2.227 174.064 176.300 -0.015 0.000 1.056 100 R CA -0.948 55.079 56.100 -0.122 0.000 0.901 100 R CB 0.473 30.588 30.300 -0.308 0.000 1.039 100 R HN 0.196 nan 8.270 nan 0.000 0.456 101 P HA 0.211 nan 4.420 nan 0.000 0.284 101 P C -1.361 176.015 177.300 0.127 0.000 1.258 101 P CA -0.678 62.440 63.100 0.030 0.000 0.824 101 P CB 1.578 33.242 31.700 -0.060 0.000 1.038 102 A N 2.714 125.604 122.820 0.116 0.000 2.666 102 A HA 0.153 4.561 4.320 0.147 0.000 0.301 102 A C 1.405 178.962 177.584 -0.044 0.000 1.470 102 A CA -0.328 51.752 52.037 0.072 0.000 1.159 102 A CB -1.248 17.788 19.000 0.061 0.000 1.116 102 A HN 0.629 nan 8.150 nan 0.000 0.548 103 L N 2.318 123.469 121.223 -0.120 0.000 2.187 103 L HA -0.193 4.235 4.340 0.147 0.000 0.213 103 L C 2.646 179.361 176.870 -0.259 0.000 1.100 103 L CA 1.453 56.117 54.840 -0.294 0.000 0.765 103 L CB -0.263 41.579 42.059 -0.363 0.000 0.904 103 L HN 0.774 nan 8.230 nan 0.000 0.437 104 G N 0.500 109.176 108.800 -0.208 0.000 2.443 104 G HA2 -0.189 3.860 3.960 0.147 0.000 0.219 104 G HA3 -0.189 3.860 3.960 0.147 0.000 0.219 104 G C 1.451 176.431 174.900 0.133 0.000 1.131 104 G CA 1.050 46.115 45.100 -0.058 0.000 0.775 104 G HN 0.611 nan 8.290 nan 0.000 0.547 105 I N -4.060 116.581 120.570 0.117 0.000 4.124 105 I HA 0.452 4.710 4.170 0.147 0.000 0.311 105 I C 0.486 176.628 176.117 0.041 0.000 1.259 105 I CA 0.127 61.502 61.300 0.125 0.000 1.315 105 I CB 0.515 38.638 38.000 0.206 0.000 1.223 105 I HN -0.137 nan 8.210 nan 0.000 0.441 106 L N 4.360 125.578 121.223 -0.008 0.000 2.551 106 L HA 0.516 4.944 4.340 0.147 0.000 0.248 106 L C -2.590 174.225 176.870 -0.092 0.000 1.509 106 L CA -1.443 53.381 54.840 -0.026 0.000 0.842 106 L CB 0.833 42.895 42.059 0.004 0.000 1.087 106 L HN -0.010 nan 8.230 nan 0.000 0.512 107 P HA 0.266 nan 4.420 nan 0.000 0.274 107 P C -2.472 174.758 177.300 -0.117 0.000 1.231 107 P CA -1.050 61.884 63.100 -0.277 0.000 0.790 107 P CB -0.070 31.410 31.700 -0.367 0.000 0.951 108 P HA 0.110 nan 4.420 nan 0.000 0.274 108 P C 0.942 178.274 177.300 0.054 0.000 1.231 108 P CA -0.157 62.939 63.100 -0.007 0.000 0.790 108 P CB 1.038 32.740 31.700 0.002 0.000 0.951 109 E N 2.217 122.440 120.200 0.039 0.000 2.114 109 E HA -0.268 4.170 4.350 0.147 0.000 0.199 109 E C 1.263 177.902 176.600 0.066 0.000 1.008 109 E CA 1.921 58.348 56.400 0.046 0.000 0.810 109 E CB -0.284 29.432 29.700 0.026 0.000 0.739 109 E HN 0.656 nan 8.360 nan 0.000 0.456 110 N N -0.796 117.943 118.700 0.065 0.000 2.434 110 N HA -0.082 4.746 4.740 0.147 0.000 0.196 110 N C 1.430 176.995 175.510 0.090 0.000 1.183 110 N CA -0.193 52.889 53.050 0.053 0.000 0.849 110 N CB -0.099 38.401 38.487 0.022 0.000 0.992 110 N HN 0.079 nan 8.380 nan 0.000 0.460 111 F N 1.615 121.546 119.950 -0.033 0.000 2.075 111 F HA -0.136 4.479 4.527 0.147 0.000 0.297 111 F C 1.948 177.727 175.800 -0.035 0.000 1.113 111 F CA 1.144 59.123 58.000 -0.036 0.000 1.218 111 F CB -0.384 38.597 39.000 -0.032 0.000 0.984 111 F HN -0.090 nan 8.300 nan 0.000 0.472 112 V N 0.380 120.242 119.914 -0.087 0.000 2.358 112 V HA -0.225 3.983 4.120 0.147 0.000 0.246 112 V C 2.715 178.712 176.094 -0.162 0.000 1.047 112 V CA 2.300 64.486 62.300 -0.191 0.000 1.035 112 V CB -1.747 30.037 31.823 -0.065 0.000 0.658 112 V HN 0.487 nan 8.190 nan 0.000 0.452 113 E N 0.695 120.842 120.200 -0.087 0.000 2.077 113 E HA -0.314 4.124 4.350 0.147 0.000 0.193 113 E C 2.097 178.642 176.600 -0.092 0.000 0.989 113 E CA 1.788 58.145 56.400 -0.072 0.000 0.800 113 E CB -0.538 29.139 29.700 -0.038 0.000 0.746 113 E HN 0.568 nan 8.360 nan 0.000 0.452 114 K N 0.046 120.386 120.400 -0.100 0.000 2.097 114 K HA 0.077 4.485 4.320 0.147 0.000 0.206 114 K C 2.051 178.564 176.600 -0.146 0.000 1.049 114 K CA 1.060 57.287 56.287 -0.100 0.000 0.933 114 K CB -0.460 31.998 32.500 -0.070 0.000 0.717 114 K HN 0.428 nan 8.250 nan 0.000 0.442 115 L N 0.038 121.118 121.223 -0.238 0.000 2.093 115 L HA -0.129 4.299 4.340 0.147 0.000 0.208 115 L C 2.461 179.236 176.870 -0.159 0.000 1.085 115 L CA 1.257 55.946 54.840 -0.251 0.000 0.755 115 L CB -0.310 41.508 42.059 -0.402 0.000 0.904 115 L HN 0.172 nan 8.230 nan 0.000 0.435 116 R N 0.374 120.791 120.500 -0.139 0.000 2.096 116 R HA -0.181 4.247 4.340 0.147 0.000 0.235 116 R C 2.002 178.248 176.300 -0.089 0.000 1.127 116 R CA 1.669 57.709 56.100 -0.099 0.000 0.968 116 R CB -0.233 30.017 30.300 -0.083 0.000 0.861 116 R HN 0.586 nan 8.270 nan 0.000 0.440 117 E N 0.276 120.423 120.200 -0.088 0.000 2.481 117 E HA -0.036 4.402 4.350 0.147 0.000 0.195 117 E C 1.027 177.574 176.600 -0.088 0.000 1.047 117 E CA 0.886 57.238 56.400 -0.080 0.000 0.867 117 E CB 0.282 29.943 29.700 -0.065 0.000 0.858 117 E HN 0.223 nan 8.360 nan 0.000 0.513 118 S N 0.780 116.424 115.700 -0.094 0.000 3.541 118 S HA 0.151 4.709 4.470 0.147 0.000 0.180 118 S C 1.720 176.265 174.600 -0.092 0.000 0.887 118 S CA -0.424 57.721 58.200 -0.091 0.000 1.264 118 S CB -0.667 62.490 63.200 -0.072 0.000 0.873 118 S HN 0.127 nan 8.310 nan 0.000 0.809 119 L N 1.387 122.575 121.223 -0.060 0.000 2.042 119 L HA -0.036 4.393 4.340 0.147 0.000 0.210 119 L C 2.612 179.571 176.870 0.148 0.000 1.076 119 L CA 1.258 56.117 54.840 0.032 0.000 0.749 119 L CB -0.788 41.242 42.059 -0.048 0.000 0.893 119 L HN 0.415 nan 8.230 nan 0.000 0.432 120 L N -0.529 120.722 121.223 0.047 0.000 2.275 120 L HA -0.145 4.283 4.340 0.147 0.000 0.215 120 L C 2.675 179.529 176.870 -0.026 0.000 1.119 120 L CA 1.202 56.077 54.840 0.059 0.000 0.790 120 L CB -0.552 41.497 42.059 -0.017 0.000 0.919 120 L HN 0.401 nan 8.230 nan 0.000 0.443 121 S N -0.409 115.239 115.700 -0.087 0.000 2.522 121 S HA -0.037 4.521 4.470 0.147 0.000 0.227 121 S C 1.219 175.683 174.600 -0.227 0.000 0.986 121 S CA 0.600 58.715 58.200 -0.143 0.000 0.929 121 S CB -0.099 63.010 63.200 -0.152 0.000 0.769 121 S HN 0.309 nan 8.310 nan 0.000 0.529 122 V N -2.089 117.670 119.914 -0.258 0.000 3.078 122 V HA 0.745 4.953 4.120 0.147 0.000 0.344 122 V C 0.486 176.447 176.094 -0.221 0.000 1.409 122 V CA -0.716 61.347 62.300 -0.394 0.000 1.146 122 V CB -0.790 30.459 31.823 -0.957 0.000 1.126 122 V HN 0.496 nan 8.190 nan 0.000 0.513 123 A N 2.205 124.856 122.820 -0.281 0.000 2.540 123 A HA 0.593 5.001 4.320 0.147 0.000 0.239 123 A C -1.849 175.461 177.584 -0.457 0.000 1.061 123 A CA -0.469 51.199 52.037 -0.615 0.000 0.758 123 A CB -0.428 18.430 19.000 -0.237 0.000 0.991 123 A HN 0.512 nan 8.150 nan 0.000 0.502 124 P HA 0.173 nan 4.420 nan 0.000 0.272 124 P C -0.436 176.763 177.300 -0.168 0.000 1.240 124 P CA -0.402 62.524 63.100 -0.291 0.000 0.791 124 P CB 0.421 31.884 31.700 -0.396 0.000 0.978 125 K N 0.850 121.222 120.400 -0.047 0.000 2.489 125 K HA 0.239 4.648 4.320 0.147 0.000 0.278 125 K C 1.223 177.799 176.600 -0.041 0.000 1.000 125 K CA 1.060 57.329 56.287 -0.031 0.000 1.012 125 K CB -0.521 31.988 32.500 0.014 0.000 0.903 125 K HN 0.851 nan 8.250 nan 0.000 0.485 126 G N 2.621 111.403 108.800 -0.030 0.000 2.162 126 G HA2 -0.291 3.758 3.960 0.147 0.000 0.260 126 G HA3 -0.291 3.758 3.960 0.147 0.000 0.260 126 G C 0.012 174.902 174.900 -0.018 0.000 0.976 126 G CA 0.089 45.181 45.100 -0.013 0.000 0.655 126 G HN 0.543 nan 8.290 nan 0.000 0.533 127 M N 1.644 121.219 119.600 -0.042 0.000 2.006 127 M HA 0.358 4.926 4.480 0.147 0.000 0.314 127 M C 1.315 177.611 176.300 -0.007 0.000 0.926 127 M CA 0.189 55.474 55.300 -0.025 0.000 0.906 127 M CB 1.722 34.305 32.600 -0.028 0.000 1.422 127 M HN 0.326 nan 8.290 nan 0.000 0.397 128 S N 1.002 116.689 115.700 -0.022 0.000 2.528 128 S HA 0.127 4.685 4.470 0.147 0.000 0.219 128 S C 0.593 175.152 174.600 -0.068 0.000 0.985 128 S CA -0.003 58.182 58.200 -0.026 0.000 0.914 128 S CB 0.276 63.462 63.200 -0.023 0.000 0.776 128 S HN 0.627 nan 8.310 nan 0.000 0.526 129 Q N 0.794 120.482 119.800 -0.186 0.000 2.214 129 Q HA 0.683 5.111 4.340 0.147 0.000 0.251 129 Q C -1.165 174.599 176.000 -0.394 0.000 0.936 129 Q CA -0.596 54.967 55.803 -0.399 0.000 0.894 129 Q CB 1.880 30.099 28.738 -0.864 0.000 1.252 129 Q HN 0.404 nan 8.270 nan 0.000 0.448 130 L N 1.889 122.902 121.223 -0.350 0.000 2.493 130 L HA 0.551 4.980 4.340 0.147 0.000 0.265 130 L C -1.766 174.916 176.870 -0.314 0.000 0.954 130 L CA -0.146 54.462 54.840 -0.386 0.000 0.844 130 L CB 1.749 43.565 42.059 -0.404 0.000 1.302 130 L HN 0.617 nan 8.230 nan 0.000 0.405 131 I N 3.285 123.579 120.570 -0.461 0.000 2.545 131 I HA 0.519 4.777 4.170 0.147 0.000 0.292 131 I C -0.078 175.800 176.117 -0.398 0.000 1.040 131 I CA -0.539 60.507 61.300 -0.424 0.000 1.068 131 I CB 2.527 40.162 38.000 -0.608 0.000 1.251 131 I HN 0.739 nan 8.210 nan 0.000 0.424 132 T N 4.061 118.511 114.554 -0.173 0.000 2.918 132 T HA 0.726 5.165 4.350 0.147 0.000 0.283 132 T C -0.275 174.370 174.700 -0.092 0.000 1.001 132 T CA -0.756 61.287 62.100 -0.094 0.000 1.041 132 T CB 1.736 70.635 68.868 0.052 0.000 1.028 132 T HN 0.327 nan 8.240 nan 0.000 0.511 133 M N 0.412 119.962 119.600 -0.083 0.000 2.622 133 M HA 0.530 5.098 4.480 0.147 0.000 0.276 133 M C 0.766 177.051 176.300 -0.024 0.000 1.265 133 M CA -0.946 54.323 55.300 -0.051 0.000 0.850 133 M CB 1.672 34.233 32.600 -0.065 0.000 1.720 133 M HN 0.827 nan 8.290 nan 0.000 0.465 134 A N 0.426 123.251 122.820 0.009 0.000 2.072 134 A HA 0.252 4.660 4.320 0.147 0.000 0.216 134 A C 0.734 178.324 177.584 0.011 0.000 1.156 134 A CA 1.046 53.100 52.037 0.028 0.000 0.701 134 A CB -0.153 18.891 19.000 0.074 0.000 0.816 134 A HN 0.950 nan 8.150 nan 0.000 0.458 135 C N -5.540 113.753 119.300 -0.012 0.000 3.336 135 C HA 0.762 5.310 4.460 0.147 0.000 0.339 135 C C 1.711 176.672 174.990 -0.048 0.000 1.468 135 C CA -0.072 58.937 59.018 -0.015 0.000 1.287 135 C CB 1.007 28.747 27.740 -0.001 0.000 1.682 135 C HN 0.435 nan 8.230 nan 0.000 0.451 136 G N 1.055 109.838 108.800 -0.029 0.000 2.418 136 G HA2 -0.033 4.015 3.960 0.147 0.000 0.217 136 G HA3 -0.033 4.015 3.960 0.147 0.000 0.217 136 G C 1.452 176.302 174.900 -0.084 0.000 1.158 136 G CA 1.465 46.539 45.100 -0.043 0.000 0.771 136 G HN 0.884 nan 8.290 nan 0.000 0.545 137 S N 0.140 115.802 115.700 -0.064 0.000 2.355 137 S HA -0.196 4.362 4.470 0.147 0.000 0.222 137 S C 2.582 177.105 174.600 -0.127 0.000 1.031 137 S CA 1.557 59.700 58.200 -0.095 0.000 0.993 137 S CB -0.596 62.570 63.200 -0.056 0.000 0.859 137 S HN 0.780 nan 8.310 nan 0.000 0.453 138 C N 1.162 120.410 119.300 -0.086 0.000 2.448 138 C HA 0.145 4.693 4.460 0.147 0.000 0.280 138 C C 2.649 177.571 174.990 -0.114 0.000 1.398 138 C CA -0.031 58.941 59.018 -0.078 0.000 1.774 138 C CB -1.563 26.160 27.740 -0.028 0.000 1.888 138 C HN 0.374 nan 8.230 nan 0.000 0.519 139 S N 2.300 117.913 115.700 -0.145 0.000 2.345 139 S HA -0.126 4.432 4.470 0.147 0.000 0.220 139 S C 1.805 176.171 174.600 -0.391 0.000 1.031 139 S CA 1.688 59.789 58.200 -0.165 0.000 0.996 139 S CB -0.402 62.670 63.200 -0.213 0.000 0.882 139 S HN 0.678 nan 8.310 nan 0.000 0.445 140 N N 1.215 119.641 118.700 -0.457 0.000 2.188 140 N HA -0.031 4.797 4.740 0.147 0.000 0.184 140 N C 1.676 176.490 175.510 -1.161 0.000 1.018 140 N CA 0.769 53.338 53.050 -0.803 0.000 0.858 140 N CB -0.334 37.748 38.487 -0.674 0.000 0.989 140 N HN 0.410 nan 8.380 nan 0.000 0.426 141 E N 0.919 120.724 120.200 -0.658 0.000 2.051 141 E HA -0.085 4.353 4.350 0.147 0.000 0.192 141 E C 1.289 177.726 176.600 -0.271 0.000 0.991 141 E CA 0.748 56.920 56.400 -0.381 0.000 0.799 141 E CB -0.273 29.366 29.700 -0.103 0.000 0.748 141 E HN 0.421 nan 8.360 nan 0.000 0.449 142 N N 0.431 118.971 118.700 -0.265 0.000 2.409 142 N HA -0.033 4.795 4.740 0.147 0.000 0.179 142 N C 1.713 176.938 175.510 -0.474 0.000 1.032 142 N CA 0.764 53.721 53.050 -0.154 0.000 0.898 142 N CB 0.114 38.657 38.487 0.092 0.000 0.971 142 N HN 0.076 nan 8.380 nan 0.000 0.441 143 A N 0.832 123.078 122.820 -0.956 0.000 1.898 143 A HA -0.034 4.374 4.320 0.147 0.000 0.216 143 A C 1.977 179.260 177.584 -0.502 0.000 1.181 143 A CA 0.783 52.135 52.037 -1.141 0.000 0.620 143 A CB -0.861 17.468 19.000 -1.119 0.000 0.819 143 A HN 0.228 nan 8.150 nan 0.000 0.442 144 F N 0.286 119.968 119.950 -0.447 0.000 2.095 144 F HA -0.214 4.401 4.527 0.146 0.000 0.298 144 F C 2.522 178.056 175.800 -0.443 0.000 1.104 144 F CA 1.316 59.018 58.000 -0.497 0.000 1.232 144 F CB -0.154 38.699 39.000 -0.245 0.000 0.987 144 F HN 0.161 nan 8.300 nan 0.000 0.475 145 K N -0.069 120.398 120.400 0.111 0.000 2.057 145 K HA -0.123 4.285 4.320 0.147 0.000 0.207 145 K C 1.908 178.618 176.600 0.183 0.000 1.049 145 K CA 1.810 58.253 56.287 0.259 0.000 0.931 145 K CB -0.625 32.007 32.500 0.220 0.000 0.714 145 K HN 0.185 nan 8.250 nan 0.000 0.440 146 T N 2.035 116.625 114.554 0.060 0.000 2.720 146 T HA -0.130 4.308 4.350 0.147 0.000 0.268 146 T C 1.954 176.800 174.700 0.242 0.000 1.037 146 T CA 1.204 63.377 62.100 0.122 0.000 1.144 146 T CB -0.181 68.678 68.868 -0.014 0.000 0.864 146 T HN 0.148 nan 8.240 nan 0.000 0.444 147 I N -0.113 120.522 120.570 0.107 0.000 2.252 147 I HA -0.105 4.153 4.170 0.147 0.000 0.245 147 I C 1.992 178.325 176.117 0.360 0.000 1.102 147 I CA 1.439 62.882 61.300 0.238 0.000 1.385 147 I CB -0.366 37.571 38.000 -0.105 0.000 1.064 147 I HN 0.230 nan 8.210 nan 0.000 0.414 148 F N 0.188 120.312 119.950 0.290 0.000 2.171 148 F HA -0.237 4.378 4.527 0.147 0.000 0.300 148 F C 2.581 178.559 175.800 0.297 0.000 1.090 148 F CA 1.017 59.175 58.000 0.263 0.000 1.293 148 F CB -0.343 38.735 39.000 0.130 0.000 1.013 148 F HN -0.019 nan 8.300 nan 0.000 0.486 149 M N -1.247 118.621 119.600 0.447 0.000 2.132 149 M HA -0.227 4.341 4.480 0.147 0.000 0.263 149 M C 2.065 178.559 176.300 0.323 0.000 1.065 149 M CA 1.800 57.307 55.300 0.345 0.000 1.122 149 M CB -0.584 32.195 32.600 0.299 0.000 1.365 149 M HN 0.414 nan 8.290 nan 0.000 0.411 150 W N -0.089 121.298 121.300 0.144 0.000 2.381 150 W HA -0.249 4.499 4.660 0.147 0.000 0.301 150 W C 2.087 178.619 176.519 0.021 0.000 1.205 150 W CA 1.437 58.767 57.345 -0.026 0.000 1.285 150 W CB -0.611 28.694 29.460 -0.259 0.000 1.133 150 W HN 0.204 nan 8.180 nan 0.000 0.521 151 Y N 1.254 121.552 120.300 -0.004 0.000 2.200 151 Y HA -0.152 4.487 4.550 0.147 0.000 0.290 151 Y C 2.568 178.390 175.900 -0.129 0.000 1.137 151 Y CA 2.164 60.099 58.100 -0.276 0.000 1.163 151 Y CB -0.329 38.193 38.460 0.103 0.000 0.988 151 Y HN -0.234 nan 8.280 nan 0.000 0.518 152 R N -0.691 119.966 120.500 0.262 0.000 2.115 152 R HA -0.118 4.310 4.340 0.147 0.000 0.226 152 R C 2.573 178.881 176.300 0.013 0.000 1.100 152 R CA 1.158 57.376 56.100 0.196 0.000 0.980 152 R CB -1.048 29.379 30.300 0.213 0.000 0.875 152 R HN 0.352 nan 8.270 nan 0.000 0.445 153 S N 1.096 116.765 115.700 -0.051 0.000 2.402 153 S HA -0.124 4.434 4.470 0.147 0.000 0.229 153 S C 1.721 176.180 174.600 -0.235 0.000 1.021 153 S CA 1.134 59.263 58.200 -0.118 0.000 0.974 153 S CB 0.122 63.271 63.200 -0.086 0.000 0.800 153 S HN 0.238 nan 8.310 nan 0.000 0.484 154 K N 0.702 120.849 120.400 -0.423 0.000 2.057 154 K HA -0.024 4.384 4.320 0.147 0.000 0.206 154 K C 2.372 178.778 176.600 -0.324 0.000 1.050 154 K CA 1.700 57.699 56.287 -0.479 0.000 0.935 154 K CB -0.146 31.867 32.500 -0.812 0.000 0.715 154 K HN 0.524 nan 8.250 nan 0.000 0.439 155 E N 0.383 120.421 120.200 -0.269 0.000 2.072 155 E HA -0.178 4.261 4.350 0.147 0.000 0.190 155 E C 2.030 178.580 176.600 -0.083 0.000 0.982 155 E CA 1.088 57.402 56.400 -0.143 0.000 0.803 155 E CB 0.051 29.739 29.700 -0.020 0.000 0.755 155 E HN 0.323 nan 8.360 nan 0.000 0.453 156 R N 0.456 120.915 120.500 -0.069 0.000 2.240 156 R HA 0.119 4.547 4.340 0.147 0.000 0.203 156 R C 1.379 177.630 176.300 -0.083 0.000 1.011 156 R CA 0.816 56.883 56.100 -0.054 0.000 1.007 156 R CB -0.122 30.159 30.300 -0.031 0.000 0.911 156 R HN 0.125 nan 8.270 nan 0.000 0.468 157 G N 0.413 109.146 108.800 -0.111 0.000 2.596 157 G HA2 -0.544 3.504 3.960 0.147 0.000 0.304 157 G HA3 -0.544 3.504 3.960 0.147 0.000 0.304 157 G C 0.972 175.810 174.900 -0.103 0.000 1.189 157 G CA 1.300 46.334 45.100 -0.109 0.000 0.986 157 G HN 0.591 nan 8.290 nan 0.000 0.548 158 Q N -0.324 119.425 119.800 -0.085 0.000 2.432 158 Q HA 0.544 4.972 4.340 0.147 0.000 0.205 158 Q C 1.855 177.801 176.000 -0.090 0.000 0.945 158 Q CA 1.797 57.551 55.803 -0.082 0.000 0.924 158 Q CB -0.409 28.292 28.738 -0.061 0.000 1.016 158 Q HN 1.704 nan 8.270 nan 0.000 0.503 159 S N 1.086 116.734 115.700 -0.085 0.000 2.560 159 S HA 0.535 5.093 4.470 0.147 0.000 0.284 159 S C 0.624 175.146 174.600 -0.130 0.000 1.327 159 S CA -0.098 58.054 58.200 -0.081 0.000 1.055 159 S CB 1.010 64.177 63.200 -0.054 0.000 0.868 159 S HN 0.844 nan 8.310 nan 0.000 0.506 160 A N 2.415 125.164 122.820 -0.120 0.000 2.327 160 A HA 0.524 4.932 4.320 0.147 0.000 0.255 160 A C -0.011 177.500 177.584 -0.123 0.000 1.099 160 A CA -0.578 51.351 52.037 -0.180 0.000 0.801 160 A CB -0.199 18.748 19.000 -0.089 0.000 1.062 160 A HN 0.710 nan 8.150 nan 0.000 0.496 161 F N 1.270 121.220 119.950 0.000 0.000 2.623 161 F HA 0.124 4.739 4.527 0.147 0.000 0.383 161 F C 1.638 177.436 175.800 -0.003 0.000 1.077 161 F CA 0.694 58.694 58.000 -0.000 0.000 1.268 161 F CB 0.420 39.422 39.000 0.003 0.000 1.053 161 F HN 0.632 nan 8.300 nan 0.000 0.571 162 S N 2.425 118.239 115.700 0.189 0.000 2.603 162 S HA 0.354 4.912 4.470 0.147 0.000 0.268 162 S C 1.062 175.711 174.600 0.082 0.000 1.317 162 S CA -0.490 57.769 58.200 0.098 0.000 1.012 162 S CB 1.599 64.838 63.200 0.064 0.000 0.926 162 S HN 0.780 nan 8.310 nan 0.000 0.539 163 K N 1.241 121.672 120.400 0.051 0.000 2.032 163 K HA -0.142 4.266 4.320 0.147 0.000 0.209 163 K C 2.014 178.624 176.600 0.017 0.000 1.048 163 K CA 2.068 58.375 56.287 0.032 0.000 0.927 163 K CB -1.688 30.825 32.500 0.021 0.000 0.712 163 K HN 0.901 nan 8.250 nan 0.000 0.441 164 E N 0.116 120.326 120.200 0.015 0.000 2.097 164 E HA -0.251 4.187 4.350 0.147 0.000 0.196 164 E C 2.175 178.772 176.600 -0.006 0.000 1.000 164 E CA 1.666 58.069 56.400 0.004 0.000 0.804 164 E CB -0.053 29.651 29.700 0.006 0.000 0.740 164 E HN 0.756 nan 8.360 nan 0.000 0.454 165 E N 0.208 120.411 120.200 0.004 0.000 2.051 165 E HA -0.192 4.246 4.350 0.147 0.000 0.192 165 E C 2.284 178.847 176.600 -0.062 0.000 0.991 165 E CA 1.195 57.585 56.400 -0.018 0.000 0.799 165 E CB -0.085 29.630 29.700 0.024 0.000 0.748 165 E HN 0.294 nan 8.360 nan 0.000 0.449 166 L N 0.753 121.942 121.223 -0.056 0.000 2.042 166 L HA -0.244 4.184 4.340 0.147 0.000 0.210 166 L C 2.331 179.160 176.870 -0.068 0.000 1.076 166 L CA 1.359 56.144 54.840 -0.091 0.000 0.749 166 L CB -0.309 41.720 42.059 -0.050 0.000 0.893 166 L HN 0.144 nan 8.230 nan 0.000 0.432 167 E N -0.490 119.685 120.200 -0.041 0.000 2.028 167 E HA -0.176 4.262 4.350 0.147 0.000 0.190 167 E C 2.174 178.751 176.600 -0.038 0.000 0.984 167 E CA 1.842 58.222 56.400 -0.034 0.000 0.800 167 E CB -0.086 29.601 29.700 -0.021 0.000 0.758 167 E HN 0.552 nan 8.360 nan 0.000 0.448 168 T N -0.702 113.830 114.554 -0.037 0.000 2.915 168 T HA -0.166 4.272 4.350 0.147 0.000 0.269 168 T C 2.372 177.043 174.700 -0.048 0.000 1.071 168 T CA 1.085 63.163 62.100 -0.037 0.000 1.132 168 T CB -0.998 67.850 68.868 -0.034 0.000 0.878 168 T HN 0.448 nan 8.240 nan 0.000 0.479 169 C N 1.283 120.544 119.300 -0.065 0.000 2.435 169 C HA 0.186 4.734 4.460 0.147 0.000 0.279 169 C C 2.609 177.564 174.990 -0.058 0.000 1.321 169 C CA -0.069 58.904 59.018 -0.074 0.000 1.752 169 C CB -1.450 26.224 27.740 -0.111 0.000 1.959 169 C HN 0.343 nan 8.230 nan 0.000 0.500 170 M N 2.093 121.660 119.600 -0.055 0.000 2.296 170 M HA 0.141 4.710 4.480 0.147 0.000 0.265 170 M C 1.736 178.017 176.300 -0.032 0.000 1.064 170 M CA 1.351 56.625 55.300 -0.044 0.000 1.109 170 M CB -0.815 31.759 32.600 -0.043 0.000 1.396 170 M HN 0.752 nan 8.290 nan 0.000 0.430 171 I N -2.827 117.724 120.570 -0.031 0.000 3.736 171 I HA 0.287 4.545 4.170 0.147 0.000 0.338 171 I C -0.614 175.490 176.117 -0.022 0.000 1.558 171 I CA -0.300 60.986 61.300 -0.024 0.000 1.147 171 I CB -0.349 37.638 38.000 -0.022 0.000 1.275 171 I HN 0.067 nan 8.210 nan 0.000 0.454 172 N N 1.588 120.275 118.700 -0.023 0.000 2.747 172 N HA -0.213 4.615 4.740 0.147 0.000 0.249 172 N C -0.517 174.982 175.510 -0.018 0.000 1.107 172 N CA 1.056 54.096 53.050 -0.016 0.000 0.707 172 N CB -1.382 37.100 38.487 -0.008 0.000 1.054 172 N HN 0.745 nan 8.380 nan 0.000 0.555 173 Q N -0.724 119.060 119.800 -0.028 0.000 2.387 173 Q HA 0.779 5.207 4.340 0.147 0.000 0.273 173 Q C -0.161 175.815 176.000 -0.041 0.000 1.089 173 Q CA -0.727 55.060 55.803 -0.027 0.000 0.824 173 Q CB 1.818 30.543 28.738 -0.022 0.000 1.367 173 Q HN 0.311 nan 8.270 nan 0.000 0.443 174 A N 2.144 124.941 122.820 -0.038 0.000 2.425 174 A HA 0.246 4.654 4.320 0.147 0.000 0.242 174 A C -1.681 175.882 177.584 -0.035 0.000 1.077 174 A CA -0.847 51.161 52.037 -0.049 0.000 0.781 174 A CB -0.172 18.806 19.000 -0.037 0.000 1.020 174 A HN 0.591 nan 8.150 nan 0.000 0.494 175 P HA 0.046 nan 4.420 nan 0.000 0.240 175 P C 1.450 178.704 177.300 -0.078 0.000 1.190 175 P CA 1.025 64.093 63.100 -0.054 0.000 0.781 175 P CB 0.031 31.717 31.700 -0.024 0.000 0.931 176 G N 0.678 109.438 108.800 -0.066 0.000 2.513 176 G HA2 -0.241 3.807 3.960 0.147 0.000 0.219 176 G HA3 -0.241 3.807 3.960 0.147 0.000 0.219 176 G C 0.414 175.247 174.900 -0.111 0.000 1.160 176 G CA 0.645 45.695 45.100 -0.084 0.000 0.767 176 G HN 0.346 nan 8.290 nan 0.000 0.571 177 C N 2.695 121.929 119.300 -0.109 0.000 2.176 177 C HA 0.464 5.012 4.460 0.147 0.000 0.329 177 C C -2.035 172.843 174.990 -0.188 0.000 1.113 177 C CA -1.753 57.185 59.018 -0.132 0.000 1.562 177 C CB 0.627 28.320 27.740 -0.079 0.000 2.040 177 C HN 0.268 nan 8.230 nan 0.000 0.460 178 P HA 0.145 nan 4.420 nan 0.000 0.274 178 P C -0.077 176.995 177.300 -0.378 0.000 1.237 178 P CA 0.085 62.887 63.100 -0.498 0.000 0.793 178 P CB 0.730 31.790 31.700 -1.066 0.000 0.977 179 D N 0.478 120.761 120.400 -0.196 0.000 2.881 179 D HA 0.086 4.814 4.640 0.147 0.000 0.240 179 D C -0.241 176.170 176.300 0.185 0.000 1.249 179 D CA -0.279 53.739 54.000 0.030 0.000 0.839 179 D CB -0.957 39.903 40.800 0.100 0.000 1.042 179 D HN 0.310 nan 8.370 nan 0.000 0.475 180 Y N 0.004 120.190 120.300 -0.190 0.000 2.300 180 Y HA 0.221 4.859 4.550 0.147 0.000 0.328 180 Y C 1.405 177.087 175.900 -0.364 0.000 1.270 180 Y CA -0.927 57.029 58.100 -0.239 0.000 1.352 180 Y CB 1.042 39.371 38.460 -0.217 0.000 1.286 180 Y HN -0.005 nan 8.280 nan 0.000 0.536 181 S N 1.796 117.314 115.700 -0.304 0.000 2.634 181 S HA 0.651 5.209 4.470 0.147 0.000 0.296 181 S C -1.254 172.739 174.600 -1.011 0.000 1.104 181 S CA -0.927 56.623 58.200 -1.084 0.000 0.920 181 S CB 2.041 64.842 63.200 -0.665 0.000 1.111 181 S HN 0.397 nan 8.310 nan 0.000 0.493 182 I N 1.954 121.568 120.570 -1.593 0.000 2.406 182 I HA 0.398 4.656 4.170 0.147 0.000 0.290 182 I C -0.400 175.395 176.117 -0.537 0.000 0.999 182 I CA -0.778 59.940 61.300 -0.970 0.000 1.124 182 I CB 1.489 38.745 38.000 -1.240 0.000 1.289 182 I HN 0.785 nan 8.210 nan 0.000 0.441 183 L N 7.073 128.086 121.223 -0.351 0.000 2.305 183 L HA 0.421 4.849 4.340 0.147 0.000 0.281 183 L C 0.375 177.180 176.870 -0.107 0.000 1.085 183 L CA 0.248 54.943 54.840 -0.242 0.000 0.813 183 L CB 0.841 42.743 42.059 -0.262 0.000 1.157 183 L HN 0.862 nan 8.230 nan 0.000 0.436 184 S N 3.050 118.731 115.700 -0.033 0.000 2.704 184 S HA 0.680 5.238 4.470 0.147 0.000 0.296 184 S C -0.855 173.761 174.600 0.028 0.000 1.138 184 S CA -0.793 57.525 58.200 0.197 0.000 0.875 184 S CB 1.469 64.943 63.200 0.457 0.000 1.151 184 S HN 0.384 nan 8.310 nan 0.000 0.500 185 F N 0.687 120.836 119.950 0.332 0.000 2.492 185 F HA 0.611 5.226 4.527 0.146 0.000 0.327 185 F C 0.372 176.308 175.800 0.228 0.000 1.079 185 F CA -1.120 57.041 58.000 0.269 0.000 0.967 185 F CB 1.719 40.959 39.000 0.401 0.000 1.169 185 F HN 0.595 nan 8.300 nan 0.000 0.472 186 M N 2.158 121.918 119.600 0.266 0.000 2.252 186 M HA 0.347 4.915 4.480 0.147 0.000 0.329 186 M C 1.057 177.522 176.300 0.276 0.000 1.101 186 M CA 0.877 56.294 55.300 0.195 0.000 1.117 186 M CB -0.357 32.322 32.600 0.131 0.000 1.563 186 M HN 0.869 nan 8.290 nan 0.000 0.445 187 G N 2.658 111.598 108.800 0.234 0.000 2.179 187 G HA2 -0.158 3.890 3.960 0.147 0.000 0.260 187 G HA3 -0.158 3.890 3.960 0.147 0.000 0.260 187 G C 0.269 175.235 174.900 0.110 0.000 0.977 187 G CA 0.462 45.651 45.100 0.148 0.000 0.641 187 G HN 1.354 nan 8.290 nan 0.000 0.533 188 A N -0.485 122.448 122.820 0.188 0.000 2.351 188 A HA 0.737 5.145 4.320 0.147 0.000 0.257 188 A C -0.471 177.107 177.584 -0.010 0.000 1.087 188 A CA 0.283 52.344 52.037 0.040 0.000 0.798 188 A CB 0.673 19.778 19.000 0.175 0.000 1.033 188 A HN 1.409 nan 8.150 nan 0.000 0.488 189 F N 1.225 120.946 119.950 -0.383 0.000 2.562 189 F HA 0.508 5.125 4.527 0.150 0.000 0.319 189 F C 0.082 175.618 175.800 -0.441 0.000 1.154 189 F CA -0.449 57.379 58.000 -0.287 0.000 0.931 189 F CB 1.528 40.459 39.000 -0.115 0.000 1.198 189 F HN 0.666 nan 8.300 nan 0.000 0.444 190 H N 3.912 122.681 119.070 -0.502 0.000 3.052 190 H HA 0.469 5.115 4.556 0.150 0.000 0.257 190 H C 0.661 175.733 175.328 -0.426 0.000 1.193 190 H CA 0.261 56.142 56.048 -0.279 0.000 1.072 190 H CB 0.816 30.537 29.762 -0.068 0.000 1.685 190 H HN 0.851 nan 8.280 nan 0.000 0.630 191 G N 0.918 109.203 108.800 -0.859 0.000 2.408 191 G HA2 -0.123 3.925 3.960 0.147 0.000 0.682 191 G HA3 -0.123 3.925 3.960 0.147 0.000 0.682 191 G C -0.140 174.496 174.900 -0.440 0.000 1.303 191 G CA -0.831 43.974 45.100 -0.491 0.000 0.966 191 G HN 0.240 nan 8.290 nan 0.000 0.560 192 R N -0.528 119.860 120.500 -0.187 0.000 2.531 192 R HA 0.268 4.697 4.340 0.147 0.000 0.316 192 R C 1.281 177.556 176.300 -0.042 0.000 0.955 192 R CA 0.496 56.532 56.100 -0.106 0.000 1.120 192 R CB 0.744 31.018 30.300 -0.043 0.000 1.361 192 R HN 0.867 nan 8.270 nan 0.000 0.534 193 T N -1.363 113.174 114.554 -0.028 0.000 2.802 193 T HA 0.076 4.514 4.350 0.147 0.000 0.305 193 T C 1.460 176.179 174.700 0.032 0.000 1.053 193 T CA -0.259 61.844 62.100 0.006 0.000 1.058 193 T CB 0.893 69.770 68.868 0.013 0.000 0.988 193 T HN -0.043 nan 8.240 nan 0.000 0.539 194 M N 1.211 120.839 119.600 0.048 0.000 2.279 194 M HA -0.012 4.556 4.480 0.147 0.000 0.264 194 M C 2.507 178.894 176.300 0.145 0.000 1.062 194 M CA 1.739 57.069 55.300 0.050 0.000 1.099 194 M CB -0.870 31.739 32.600 0.015 0.000 1.394 194 M HN 0.976 nan 8.290 nan 0.000 0.426 195 G N -0.291 108.654 108.800 0.241 0.000 2.425 195 G HA2 -0.162 3.887 3.960 0.147 0.000 0.213 195 G HA3 -0.162 3.887 3.960 0.147 0.000 0.213 195 G C 1.492 176.659 174.900 0.445 0.000 1.201 195 G CA 0.703 46.045 45.100 0.403 0.000 0.799 195 G HN 0.454 nan 8.290 nan 0.000 0.534 196 C N 0.109 119.616 119.300 0.346 0.000 2.401 196 C HA -0.064 4.484 4.460 0.147 0.000 0.276 196 C C 2.751 177.813 174.990 0.121 0.000 1.233 196 C CA 0.799 59.973 59.018 0.260 0.000 1.753 196 C CB -1.065 26.676 27.740 0.002 0.000 2.029 196 C HN 0.419 nan 8.230 nan 0.000 0.478 197 L N 1.727 122.970 121.223 0.034 0.000 2.079 197 L HA -0.081 4.347 4.340 0.147 0.000 0.210 197 L C 2.595 179.430 176.870 -0.059 0.000 1.081 197 L CA 2.187 56.997 54.840 -0.050 0.000 0.752 197 L CB -0.831 41.206 42.059 -0.037 0.000 0.896 197 L HN 0.292 nan 8.230 nan 0.000 0.433 198 A N -1.547 121.272 122.820 -0.003 0.000 2.024 198 A HA -0.211 4.197 4.320 0.147 0.000 0.220 198 A C 2.198 179.800 177.584 0.031 0.000 1.164 198 A CA 2.071 54.084 52.037 -0.040 0.000 0.643 198 A CB -1.121 17.753 19.000 -0.211 0.000 0.806 198 A HN 0.607 nan 8.150 nan 0.000 0.451 199 T N -4.182 110.438 114.554 0.110 0.000 3.107 199 T HA 0.165 4.604 4.350 0.147 0.000 0.249 199 T C 0.596 175.267 174.700 -0.049 0.000 1.096 199 T CA 0.618 62.841 62.100 0.205 0.000 1.012 199 T CB -0.273 68.809 68.868 0.357 0.000 0.977 199 T HN 0.147 nan 8.240 nan 0.000 0.527 200 T N 2.824 117.170 114.554 -0.346 0.000 2.845 200 T HA 0.348 4.787 4.350 0.147 0.000 0.288 200 T C -0.417 173.877 174.700 -0.677 0.000 0.980 200 T CA -0.482 61.390 62.100 -0.380 0.000 1.071 200 T CB 0.448 69.132 68.868 -0.307 0.000 0.941 200 T HN 0.379 nan 8.240 nan 0.000 0.487 201 H N 1.530 120.682 119.070 0.136 0.000 2.947 201 H HA 0.207 4.850 4.556 0.145 0.000 0.222 201 H C 0.991 176.399 175.328 0.132 0.000 1.414 201 H CA -0.241 55.885 56.048 0.130 0.000 1.224 201 H CB 0.160 30.000 29.762 0.130 0.000 2.100 201 H HN 0.636 nan 8.280 nan 0.000 0.524 202 S N -0.071 115.766 115.700 0.228 0.000 2.384 202 S HA 0.106 4.664 4.470 0.147 0.000 0.217 202 S C 0.809 175.443 174.600 0.058 0.000 1.041 202 S CA 0.228 58.556 58.200 0.213 0.000 0.948 202 S CB 1.264 64.729 63.200 0.441 0.000 0.872 202 S HN 0.268 nan 8.310 nan 0.000 0.512 203 K N -0.678 119.682 120.400 -0.066 0.000 2.542 203 K HA 0.646 5.054 4.320 0.147 0.000 0.259 203 K C 0.422 176.909 176.600 -0.188 0.000 0.932 203 K CA -0.073 56.062 56.287 -0.253 0.000 0.820 203 K CB 1.672 33.807 32.500 -0.609 0.000 1.345 203 K HN 0.108 nan 8.250 nan 0.000 0.432 204 A N 3.331 126.095 122.820 -0.093 0.000 1.908 204 A HA -0.158 4.250 4.320 0.147 0.000 0.218 204 A C 1.685 179.260 177.584 -0.016 0.000 1.181 204 A CA 1.640 53.663 52.037 -0.024 0.000 0.627 204 A CB -0.494 18.501 19.000 -0.009 0.000 0.818 204 A HN 0.733 nan 8.150 nan 0.000 0.445 205 I N -0.093 120.442 120.570 -0.058 0.000 2.423 205 I HA -0.253 4.005 4.170 0.147 0.000 0.254 205 I C 2.028 178.225 176.117 0.135 0.000 1.151 205 I CA 1.625 62.935 61.300 0.017 0.000 1.421 205 I CB -0.523 37.486 38.000 0.014 0.000 1.079 205 I HN 0.521 nan 8.210 nan 0.000 0.431 206 H N -0.563 118.542 119.070 0.058 0.000 2.462 206 H HA 0.004 4.649 4.556 0.148 0.000 0.292 206 H C 1.591 176.947 175.328 0.047 0.000 1.049 206 H CA 0.662 56.754 56.048 0.074 0.000 1.334 206 H CB 0.240 30.079 29.762 0.130 0.000 1.404 206 H HN 0.218 nan 8.280 nan 0.000 0.544 207 K N 0.504 120.997 120.400 0.155 0.000 2.335 207 K HA 0.128 4.536 4.320 0.147 0.000 0.195 207 K C 0.770 177.399 176.600 0.047 0.000 1.058 207 K CA -0.134 56.202 56.287 0.082 0.000 0.988 207 K CB 0.559 33.103 32.500 0.073 0.000 0.880 207 K HN 0.172 nan 8.250 nan 0.000 0.513 208 I N 2.769 123.367 120.570 0.047 0.000 2.752 208 I HA -0.165 4.094 4.170 0.147 0.000 0.287 208 I C -0.320 175.808 176.117 0.017 0.000 1.188 208 I CA 1.026 62.342 61.300 0.027 0.000 1.427 208 I CB 0.320 38.336 38.000 0.026 0.000 1.365 208 I HN 0.329 nan 8.210 nan 0.000 0.585 209 D N 4.279 124.682 120.400 0.005 0.000 2.911 209 D HA -0.161 4.567 4.640 0.147 0.000 0.199 209 D C -0.494 175.796 176.300 -0.017 0.000 1.041 209 D CA 0.902 54.899 54.000 -0.005 0.000 1.013 209 D CB -0.862 39.938 40.800 0.001 0.000 1.093 209 D HN 0.203 nan 8.370 nan 0.000 0.431 210 I N 1.316 121.874 120.570 -0.021 0.000 2.336 210 I HA 0.321 4.579 4.170 0.147 0.000 0.292 210 I C -1.703 174.370 176.117 -0.074 0.000 0.991 210 I CA -1.920 59.355 61.300 -0.041 0.000 1.227 210 I CB 0.431 38.413 38.000 -0.031 0.000 1.366 210 I HN -0.306 nan 8.210 nan 0.000 0.466 211 P HA 0.173 nan 4.420 nan 0.000 0.266 211 P C -0.118 177.042 177.300 -0.234 0.000 1.195 211 P CA 0.233 63.235 63.100 -0.163 0.000 0.768 211 P CB 0.897 32.487 31.700 -0.182 0.000 0.838 212 S N 1.146 116.676 115.700 -0.284 0.000 2.851 212 S HA 0.730 5.289 4.470 0.147 0.000 0.317 212 S C -1.472 172.796 174.600 -0.552 0.000 1.144 212 S CA -0.677 57.323 58.200 -0.334 0.000 0.862 212 S CB 0.412 63.518 63.200 -0.156 0.000 1.259 212 S HN 0.199 nan 8.310 nan 0.000 0.564 213 F N 1.442 121.116 119.950 -0.460 0.000 2.508 213 F HA 0.339 4.954 4.527 0.146 0.000 0.325 213 F C 0.036 175.582 175.800 -0.423 0.000 1.090 213 F CA -0.719 56.881 58.000 -0.668 0.000 0.945 213 F CB 1.395 39.360 39.000 -1.725 0.000 1.156 213 F HN 0.473 nan 8.300 nan 0.000 0.463 214 D N 3.502 123.934 120.400 0.055 0.000 2.498 214 D HA 0.040 4.768 4.640 0.147 0.000 0.229 214 D C -1.245 175.361 176.300 0.510 0.000 1.188 214 D CA 0.163 54.303 54.000 0.234 0.000 1.028 214 D CB -0.151 40.793 40.800 0.240 0.000 1.087 214 D HN 0.157 nan 8.370 nan 0.000 0.510 215 W N 3.202 124.586 121.300 0.140 0.000 2.781 215 W HA 0.396 5.143 4.660 0.146 0.000 0.345 215 W C -2.049 174.281 176.519 -0.314 0.000 1.085 215 W CA -3.031 54.261 57.345 -0.088 0.000 1.198 215 W CB 0.414 29.832 29.460 -0.070 0.000 1.423 215 W HN 0.165 nan 8.180 nan 0.000 0.532 216 P HA 0.239 nan 4.420 nan 0.000 0.271 216 P C -0.418 176.721 177.300 -0.269 0.000 1.216 216 P CA 0.328 63.045 63.100 -0.638 0.000 0.776 216 P CB 0.932 32.107 31.700 -0.875 0.000 0.881 217 I N 1.697 122.137 120.570 -0.215 0.000 2.439 217 I HA 0.495 4.753 4.170 0.147 0.000 0.283 217 I C 0.211 176.190 176.117 -0.230 0.000 1.023 217 I CA -0.892 60.261 61.300 -0.245 0.000 1.100 217 I CB 1.789 39.598 38.000 -0.320 0.000 1.238 217 I HN 0.280 nan 8.210 nan 0.000 0.445 218 A N 8.397 131.020 122.820 -0.328 0.000 2.295 218 A HA 0.863 5.271 4.320 0.147 0.000 0.318 218 A C -2.596 174.966 177.584 -0.037 0.000 1.134 218 A CA -1.686 50.186 52.037 -0.275 0.000 0.827 218 A CB 0.547 19.215 19.000 -0.554 0.000 1.136 218 A HN 0.407 nan 8.150 nan 0.000 0.493 219 P HA 0.245 nan 4.420 nan 0.000 0.280 219 P C -0.966 176.605 177.300 0.453 0.000 1.244 219 P CA 0.070 63.305 63.100 0.225 0.000 0.784 219 P CB 0.465 32.235 31.700 0.118 0.000 0.913 220 F N 5.743 125.889 119.950 0.326 0.000 2.396 220 F HA 0.403 5.016 4.527 0.143 0.000 0.343 220 F C -1.909 173.863 175.800 -0.046 0.000 1.104 220 F CA -2.506 55.590 58.000 0.159 0.000 1.161 220 F CB 0.468 39.523 39.000 0.092 0.000 1.146 220 F HN 0.209 nan 8.300 nan 0.000 0.522 221 P HA -0.006 nan 4.420 nan 0.000 0.264 221 P C -1.147 176.033 177.300 -0.200 0.000 1.183 221 P CA 0.178 62.929 63.100 -0.581 0.000 0.763 221 P CB 0.381 31.453 31.700 -1.045 0.000 0.807 222 R N 3.859 124.305 120.500 -0.090 0.000 2.310 222 R HA 0.335 4.763 4.340 0.147 0.000 0.316 222 R C -0.402 175.867 176.300 -0.050 0.000 1.004 222 R CA -0.592 55.517 56.100 0.014 0.000 0.900 222 R CB 0.110 30.434 30.300 0.040 0.000 1.152 222 R HN 0.491 nan 8.270 nan 0.000 0.513 223 L N 4.192 125.395 121.223 -0.035 0.000 2.397 223 L HA 0.278 4.706 4.340 0.147 0.000 0.271 223 L C 0.352 177.075 176.870 -0.245 0.000 1.148 223 L CA -0.016 54.710 54.840 -0.191 0.000 0.825 223 L CB 0.820 42.711 42.059 -0.280 0.000 1.117 223 L HN 0.415 nan 8.230 nan 0.000 0.456 224 K N 2.600 122.749 120.400 -0.418 0.000 2.130 224 K HA 0.489 4.897 4.320 0.147 0.000 0.268 224 K C -1.411 174.867 176.600 -0.537 0.000 0.983 224 K CA -0.523 55.436 56.287 -0.547 0.000 0.893 224 K CB 1.351 33.179 32.500 -1.120 0.000 1.066 224 K HN 0.244 nan 8.250 nan 0.000 0.450 225 Y N 1.194 121.413 120.300 -0.134 0.000 2.485 225 Y HA 0.321 4.969 4.550 0.164 0.000 0.345 225 Y C -2.030 174.030 175.900 0.267 0.000 0.998 225 Y CA -2.598 55.565 58.100 0.104 0.000 1.059 225 Y CB 1.003 39.503 38.460 0.067 0.000 1.234 225 Y HN 0.490 nan 8.280 nan 0.000 0.461 226 P HA 0.213 nan 4.420 nan 0.000 0.275 226 P C 0.540 177.981 177.300 0.235 0.000 1.228 226 P CA -0.309 62.990 63.100 0.331 0.000 0.786 226 P CB 0.950 32.778 31.700 0.213 0.000 0.927 227 L N 1.300 122.580 121.223 0.095 0.000 2.081 227 L HA -0.257 4.171 4.340 0.147 0.000 0.212 227 L C 1.869 178.767 176.870 0.046 0.000 1.080 227 L CA 1.856 56.688 54.840 -0.014 0.000 0.754 227 L CB -0.866 41.172 42.059 -0.035 0.000 0.893 227 L HN 0.471 nan 8.230 nan 0.000 0.433 228 E N -0.188 120.041 120.200 0.049 0.000 2.418 228 E HA -0.154 4.284 4.350 0.147 0.000 0.197 228 E C 1.440 178.019 176.600 -0.035 0.000 1.026 228 E CA 0.697 57.105 56.400 0.014 0.000 0.862 228 E CB -0.228 29.481 29.700 0.016 0.000 0.799 228 E HN 0.488 nan 8.360 nan 0.000 0.518 229 E N -0.522 119.639 120.200 -0.065 0.000 2.472 229 E HA 0.129 4.567 4.350 0.147 0.000 0.196 229 E C -0.243 176.017 176.600 -0.566 0.000 1.033 229 E CA 0.062 56.279 56.400 -0.305 0.000 0.886 229 E CB 0.216 29.681 29.700 -0.392 0.000 0.944 229 E HN 0.283 nan 8.360 nan 0.000 0.492 230 F N -0.551 119.376 119.950 -0.039 0.000 2.733 230 F HA 0.138 4.756 4.527 0.152 0.000 0.380 230 F C 1.099 176.862 175.800 -0.061 0.000 1.324 230 F CA -0.286 57.683 58.000 -0.052 0.000 1.178 230 F CB 0.723 39.678 39.000 -0.074 0.000 1.093 230 F HN -0.164 nan 8.300 nan 0.000 0.512 231 V N -0.146 119.800 119.914 0.054 0.000 2.255 231 V HA -0.299 3.909 4.120 0.147 0.000 0.247 231 V C 2.283 178.395 176.094 0.030 0.000 1.051 231 V CA 2.157 64.474 62.300 0.028 0.000 1.018 231 V CB -0.567 31.259 31.823 0.006 0.000 0.641 231 V HN 0.297 nan 8.190 nan 0.000 0.445 232 K N -0.740 119.678 120.400 0.030 0.000 2.025 232 K HA -0.159 4.249 4.320 0.147 0.000 0.207 232 K C 2.093 178.718 176.600 0.041 0.000 1.049 232 K CA 1.451 57.754 56.287 0.027 0.000 0.933 232 K CB -0.502 32.010 32.500 0.019 0.000 0.714 232 K HN 0.701 nan 8.250 nan 0.000 0.438 233 E N 0.823 121.074 120.200 0.085 0.000 2.085 233 E HA -0.125 4.313 4.350 0.147 0.000 0.194 233 E C 2.046 178.661 176.600 0.025 0.000 0.994 233 E CA 1.486 57.940 56.400 0.089 0.000 0.801 233 E CB -0.249 29.578 29.700 0.211 0.000 0.743 233 E HN 0.279 nan 8.360 nan 0.000 0.453 234 N N 0.369 119.080 118.700 0.017 0.000 2.188 234 N HA -0.125 4.703 4.740 0.147 0.000 0.184 234 N C 1.674 177.152 175.510 -0.053 0.000 1.018 234 N CA 0.863 53.882 53.050 -0.052 0.000 0.858 234 N CB -0.164 38.279 38.487 -0.073 0.000 0.989 234 N HN 0.259 nan 8.380 nan 0.000 0.426 235 Q N 0.412 120.199 119.800 -0.020 0.000 2.061 235 Q HA -0.215 4.214 4.340 0.147 0.000 0.204 235 Q C 2.519 178.510 176.000 -0.015 0.000 0.984 235 Q CA 2.333 58.128 55.803 -0.014 0.000 0.846 235 Q CB -0.354 28.384 28.738 -0.000 0.000 0.902 235 Q HN 0.613 nan 8.270 nan 0.000 0.421 236 Q N 1.027 120.822 119.800 -0.009 0.000 2.119 236 Q HA -0.214 4.214 4.340 0.147 0.000 0.201 236 Q C 1.654 177.642 176.000 -0.019 0.000 0.972 236 Q CA 1.771 57.570 55.803 -0.006 0.000 0.847 236 Q CB -0.584 28.156 28.738 0.004 0.000 0.903 236 Q HN 0.483 nan 8.270 nan 0.000 0.433 237 E N 0.623 120.799 120.200 -0.041 0.000 2.051 237 E HA -0.183 4.255 4.350 0.147 0.000 0.192 237 E C 1.917 178.462 176.600 -0.092 0.000 0.991 237 E CA 1.816 58.176 56.400 -0.068 0.000 0.799 237 E CB -0.152 29.489 29.700 -0.099 0.000 0.748 237 E HN 0.786 nan 8.360 nan 0.000 0.449 238 E N -0.169 119.964 120.200 -0.113 0.000 2.077 238 E HA -0.178 4.260 4.350 0.147 0.000 0.193 238 E C 2.068 178.697 176.600 0.048 0.000 0.989 238 E CA 0.970 57.312 56.400 -0.097 0.000 0.800 238 E CB -0.238 29.414 29.700 -0.080 0.000 0.746 238 E HN 0.423 nan 8.360 nan 0.000 0.452 239 A N 1.605 124.438 122.820 0.022 0.000 1.902 239 A HA -0.212 4.196 4.320 0.147 0.000 0.217 239 A C 2.102 179.703 177.584 0.028 0.000 1.181 239 A CA 1.482 53.534 52.037 0.026 0.000 0.623 239 A CB -0.475 18.531 19.000 0.010 0.000 0.818 239 A HN 0.094 nan 8.150 nan 0.000 0.443 240 R N -0.515 119.995 120.500 0.016 0.000 2.083 240 R HA -0.184 4.244 4.340 0.147 0.000 0.237 240 R C 2.140 178.462 176.300 0.037 0.000 1.137 240 R CA 2.139 58.249 56.100 0.017 0.000 0.951 240 R CB -0.751 29.552 30.300 0.006 0.000 0.851 240 R HN 0.552 nan 8.270 nan 0.000 0.434 241 C N 0.607 119.939 119.300 0.053 0.000 2.429 241 C HA -0.031 4.517 4.460 0.147 0.000 0.277 241 C C 2.664 177.753 174.990 0.165 0.000 1.262 241 C CA 0.448 59.535 59.018 0.114 0.000 1.733 241 C CB -0.917 26.885 27.740 0.103 0.000 2.010 241 C HN 0.509 nan 8.230 nan 0.000 0.483 242 L N 1.020 122.337 121.223 0.157 0.000 2.046 242 L HA -0.121 4.307 4.340 0.147 0.000 0.208 242 L C 3.059 179.944 176.870 0.025 0.000 1.077 242 L CA 2.152 57.032 54.840 0.067 0.000 0.747 242 L CB -1.075 40.981 42.059 -0.006 0.000 0.896 242 L HN 0.515 nan 8.230 nan 0.000 0.432 243 E N 0.504 120.719 120.200 0.026 0.000 2.051 243 E HA -0.272 4.166 4.350 0.147 0.000 0.192 243 E C 1.944 178.547 176.600 0.005 0.000 0.991 243 E CA 1.630 58.038 56.400 0.013 0.000 0.799 243 E CB -0.682 29.027 29.700 0.014 0.000 0.748 243 E HN 0.637 nan 8.360 nan 0.000 0.449 244 E N -0.140 120.068 120.200 0.014 0.000 2.110 244 E HA -0.088 4.350 4.350 0.147 0.000 0.193 244 E C 2.329 178.909 176.600 -0.034 0.000 0.988 244 E CA 1.037 57.437 56.400 -0.001 0.000 0.804 244 E CB -0.091 29.616 29.700 0.012 0.000 0.745 244 E HN 0.389 nan 8.360 nan 0.000 0.458 245 V N 1.326 121.222 119.914 -0.031 0.000 2.287 245 V HA -0.295 3.913 4.120 0.147 0.000 0.248 245 V C 2.349 178.372 176.094 -0.119 0.000 1.053 245 V CA 2.217 64.463 62.300 -0.091 0.000 1.027 245 V CB -0.418 31.386 31.823 -0.032 0.000 0.646 245 V HN 0.282 nan 8.190 nan 0.000 0.447 246 E N -0.096 120.048 120.200 -0.093 0.000 2.077 246 E HA -0.257 4.181 4.350 0.147 0.000 0.193 246 E C 1.873 178.388 176.600 -0.143 0.000 0.989 246 E CA 1.608 57.919 56.400 -0.148 0.000 0.800 246 E CB -0.120 29.561 29.700 -0.031 0.000 0.746 246 E HN 0.598 nan 8.360 nan 0.000 0.452 247 D N 0.255 120.617 120.400 -0.064 0.000 2.144 247 D HA -0.160 4.568 4.640 0.147 0.000 0.199 247 D C 2.025 178.311 176.300 -0.023 0.000 0.984 247 D CA 0.799 54.780 54.000 -0.031 0.000 0.834 247 D CB -0.121 40.675 40.800 -0.007 0.000 0.955 247 D HN 0.282 nan 8.370 nan 0.000 0.465 248 L N 0.292 121.490 121.223 -0.041 0.000 2.056 248 L HA -0.086 4.342 4.340 0.147 0.000 0.207 248 L C 2.508 179.378 176.870 0.000 0.000 1.078 248 L CA 0.562 55.403 54.840 0.001 0.000 0.749 248 L CB -0.207 41.794 42.059 -0.096 0.000 0.901 248 L HN -0.003 nan 8.230 nan 0.000 0.433 249 I N -0.959 119.532 120.570 -0.131 0.000 2.163 249 I HA -0.297 3.961 4.170 0.147 0.000 0.243 249 I C 2.459 178.519 176.117 -0.094 0.000 1.085 249 I CA 1.206 62.400 61.300 -0.177 0.000 1.347 249 I CB -0.317 37.443 38.000 -0.400 0.000 1.044 249 I HN 0.018 nan 8.210 nan 0.000 0.408 250 V N 0.997 120.849 119.914 -0.104 0.000 2.261 250 V HA -0.330 3.878 4.120 0.147 0.000 0.246 250 V C 2.551 178.656 176.094 0.019 0.000 1.047 250 V CA 2.106 64.394 62.300 -0.020 0.000 1.015 250 V CB -0.709 31.114 31.823 -0.001 0.000 0.642 250 V HN 0.431 nan 8.190 nan 0.000 0.446 251 K N -0.971 119.453 120.400 0.041 0.000 2.063 251 K HA -0.237 4.171 4.320 0.147 0.000 0.208 251 K C 2.133 178.727 176.600 -0.010 0.000 1.048 251 K CA 2.087 58.392 56.287 0.030 0.000 0.928 251 K CB -0.284 32.260 32.500 0.073 0.000 0.713 251 K HN 0.500 nan 8.250 nan 0.000 0.442 252 Y N 0.029 120.300 120.300 -0.048 0.000 2.457 252 Y HA -0.102 4.536 4.550 0.147 0.000 0.292 252 Y C 2.755 178.625 175.900 -0.050 0.000 1.125 252 Y CA 0.793 58.868 58.100 -0.042 0.000 1.254 252 Y CB -0.228 38.197 38.460 -0.057 0.000 1.012 252 Y HN -0.029 nan 8.280 nan 0.000 0.555 253 R N 0.732 121.264 120.500 0.052 0.000 2.081 253 R HA -0.128 4.300 4.340 0.147 0.000 0.235 253 R C 2.027 178.326 176.300 -0.002 0.000 1.131 253 R CA 1.870 57.976 56.100 0.010 0.000 0.960 253 R CB -0.545 29.766 30.300 0.019 0.000 0.856 253 R HN 0.439 nan 8.270 nan 0.000 0.436 254 K N 0.014 120.405 120.400 -0.015 0.000 2.148 254 K HA -0.020 4.388 4.320 0.147 0.000 0.204 254 K C 2.224 178.794 176.600 -0.050 0.000 1.050 254 K CA 1.673 57.944 56.287 -0.027 0.000 0.942 254 K CB -0.078 32.404 32.500 -0.030 0.000 0.724 254 K HN 0.255 nan 8.250 nan 0.000 0.446 255 K N 0.735 121.076 120.400 -0.098 0.000 2.486 255 K HA 0.022 4.430 4.320 0.147 0.000 0.194 255 K C -0.110 176.465 176.600 -0.042 0.000 1.033 255 K CA 0.365 56.581 56.287 -0.119 0.000 1.004 255 K CB 0.179 32.509 32.500 -0.283 0.000 0.798 255 K HN 0.031 nan 8.250 nan 0.000 0.495 256 K N 0.247 120.644 120.400 -0.005 0.000 3.230 256 K HA -0.203 4.205 4.320 0.147 0.000 0.285 256 K C -0.805 175.852 176.600 0.094 0.000 1.196 256 K CA 0.855 57.169 56.287 0.046 0.000 0.838 256 K CB -1.422 31.108 32.500 0.051 0.000 1.262 256 K HN 0.194 nan 8.250 nan 0.000 0.492 257 K N 1.356 121.809 120.400 0.089 0.000 3.174 257 K HA 0.119 4.527 4.320 0.147 0.000 0.207 257 K C -0.355 176.304 176.600 0.098 0.000 1.190 257 K CA -0.292 56.101 56.287 0.176 0.000 1.054 257 K CB 0.857 33.527 32.500 0.284 0.000 1.154 257 K HN 0.039 nan 8.250 nan 0.000 0.495 258 T N 1.251 115.756 114.554 -0.082 0.000 2.891 258 T HA -0.054 4.384 4.350 0.147 0.000 0.296 258 T C 0.595 175.042 174.700 -0.421 0.000 1.025 258 T CA 0.052 61.953 62.100 -0.333 0.000 1.149 258 T CB 0.525 68.961 68.868 -0.720 0.000 1.007 258 T HN 0.011 nan 8.240 nan 0.000 0.528 259 V N 3.907 123.631 119.914 -0.316 0.000 2.415 259 V HA 0.243 4.451 4.120 0.147 0.000 0.267 259 V C 1.262 177.099 176.094 -0.429 0.000 1.042 259 V CA 0.078 62.177 62.300 -0.335 0.000 1.000 259 V CB 0.113 31.795 31.823 -0.236 0.000 1.015 259 V HN 1.137 nan 8.190 nan 0.000 0.478 260 A N 4.187 126.727 122.820 -0.466 0.000 2.030 260 A HA 0.571 4.979 4.320 0.147 0.000 0.215 260 A C 1.134 178.712 177.584 -0.010 0.000 1.164 260 A CA 0.933 52.723 52.037 -0.412 0.000 0.697 260 A CB 0.078 18.963 19.000 -0.191 0.000 0.827 260 A HN 0.995 nan 8.150 nan 0.000 0.457 261 G N -1.458 107.246 108.800 -0.161 0.000 2.677 261 G HA2 0.539 4.587 3.960 0.147 0.000 0.291 261 G HA3 0.539 4.587 3.960 0.147 0.000 0.291 261 G C -1.438 173.382 174.900 -0.133 0.000 1.435 261 G CA -0.584 44.459 45.100 -0.095 0.000 0.826 261 G HN 0.096 nan 8.290 nan 0.000 0.491 262 I N 0.843 121.408 120.570 -0.007 0.000 2.465 262 I HA 0.498 4.756 4.170 0.147 0.000 0.291 262 I C -0.561 175.571 176.117 0.024 0.000 1.014 262 I CA -0.788 60.548 61.300 0.061 0.000 1.093 262 I CB 2.173 40.337 38.000 0.273 0.000 1.267 262 I HN 0.395 nan 8.210 nan 0.000 0.431 263 I N 7.087 127.677 120.570 0.033 0.000 2.441 263 I HA 0.713 4.971 4.170 0.147 0.000 0.295 263 I C -1.415 174.845 176.117 0.237 0.000 0.994 263 I CA -0.579 60.704 61.300 -0.029 0.000 1.144 263 I CB 1.820 39.698 38.000 -0.203 0.000 1.314 263 I HN 0.394 nan 8.210 nan 0.000 0.445 264 V N 6.505 126.533 119.914 0.189 0.000 3.120 264 V HA 0.408 4.616 4.120 0.147 0.000 0.303 264 V C -1.178 175.110 176.094 0.322 0.000 1.238 264 V CA -0.456 62.074 62.300 0.384 0.000 1.008 264 V CB 2.569 34.634 31.823 0.404 0.000 1.064 264 V HN 0.839 nan 8.190 nan 0.000 0.434 265 E N 5.683 126.069 120.200 0.309 0.000 2.249 265 E HA 0.349 4.787 4.350 0.147 0.000 0.280 265 E C -1.966 174.740 176.600 0.176 0.000 1.016 265 E CA -1.626 54.879 56.400 0.174 0.000 0.830 265 E CB 1.769 31.500 29.700 0.051 0.000 1.081 265 E HN 0.509 nan 8.360 nan 0.000 0.395 266 P HA -0.080 nan 4.420 nan 0.000 0.220 266 P C -0.324 176.943 177.300 -0.056 0.000 1.148 266 P CA 1.256 64.256 63.100 -0.167 0.000 0.803 266 P CB 0.321 31.918 31.700 -0.173 0.000 0.782 267 I N -1.319 119.183 120.570 -0.114 0.000 2.548 267 I HA 0.165 4.423 4.170 0.147 0.000 0.287 267 I C -0.279 175.742 176.117 -0.160 0.000 1.103 267 I CA -0.863 60.313 61.300 -0.207 0.000 1.049 267 I CB 2.328 39.980 38.000 -0.580 0.000 1.232 267 I HN -0.309 nan 8.210 nan 0.000 0.429 268 Q N 3.577 123.232 119.800 -0.242 0.000 2.297 268 Q HA 0.233 4.661 4.340 0.147 0.000 0.267 268 Q C 0.197 176.173 176.000 -0.041 0.000 1.006 268 Q CA -0.016 55.652 55.803 -0.225 0.000 0.896 268 Q CB 1.638 30.115 28.738 -0.435 0.000 1.186 268 Q HN 0.700 nan 8.270 nan 0.000 0.392 269 S N 2.177 117.891 115.700 0.023 0.000 2.460 269 S HA -0.061 4.498 4.470 0.147 0.000 0.185 269 S C 1.296 175.876 174.600 -0.033 0.000 0.908 269 S CA -0.056 58.176 58.200 0.053 0.000 0.894 269 S CB 0.128 63.378 63.200 0.083 0.000 0.855 269 S HN 0.590 nan 8.310 nan 0.000 0.574 270 E N 1.389 121.533 120.200 -0.094 0.000 2.171 270 E HA -0.105 4.333 4.350 0.147 0.000 0.197 270 E C 1.927 178.504 176.600 -0.038 0.000 0.997 270 E CA 1.171 57.476 56.400 -0.159 0.000 0.810 270 E CB -0.872 28.546 29.700 -0.471 0.000 0.738 270 E HN 0.561 nan 8.360 nan 0.000 0.467 271 G N -0.294 108.515 108.800 0.014 0.000 2.679 271 G HA2 0.111 4.159 3.960 0.147 0.000 0.212 271 G HA3 0.111 4.159 3.960 0.147 0.000 0.212 271 G C 0.913 175.821 174.900 0.013 0.000 1.137 271 G CA 0.584 45.704 45.100 0.033 0.000 0.787 271 G HN 0.430 nan 8.290 nan 0.000 0.534 272 G N -0.034 108.764 108.800 -0.004 0.000 2.223 272 G HA2 0.013 4.062 3.960 0.147 0.000 0.200 272 G HA3 0.013 4.062 3.960 0.147 0.000 0.200 272 G C -0.245 174.677 174.900 0.036 0.000 1.061 272 G CA -0.076 45.026 45.100 0.003 0.000 0.790 272 G HN 0.209 nan 8.290 nan 0.000 0.498 273 D N 0.358 120.784 120.400 0.043 0.000 2.802 273 D HA -0.147 4.581 4.640 0.147 0.000 0.229 273 D C 0.234 176.646 176.300 0.186 0.000 1.203 273 D CA 1.191 55.264 54.000 0.122 0.000 0.712 273 D CB -0.547 40.351 40.800 0.163 0.000 0.973 273 D HN 0.537 nan 8.370 nan 0.000 0.407 274 N N 1.572 120.330 118.700 0.096 0.000 2.419 274 N HA 0.160 4.988 4.740 0.147 0.000 0.264 274 N C 0.079 175.765 175.510 0.292 0.000 1.031 274 N CA -0.057 53.132 53.050 0.231 0.000 0.951 274 N CB 0.842 39.429 38.487 0.166 0.000 1.101 274 N HN 0.382 nan 8.380 nan 0.000 0.488 275 H N 0.257 119.552 119.070 0.375 0.000 2.525 275 H HA 0.703 5.344 4.556 0.143 0.000 0.340 275 H C -0.371 175.154 175.328 0.329 0.000 1.168 275 H CA -0.778 55.504 56.048 0.390 0.000 1.247 275 H CB 1.982 31.928 29.762 0.306 0.000 1.568 275 H HN 0.575 nan 8.280 nan 0.000 0.536 276 A N 1.080 124.153 122.820 0.420 0.000 2.566 276 A HA 0.415 4.823 4.320 0.147 0.000 0.292 276 A C -0.282 177.445 177.584 0.239 0.000 1.112 276 A CA -0.698 51.340 52.037 0.001 0.000 0.707 276 A CB 1.282 19.838 19.000 -0.740 0.000 1.302 276 A HN 0.716 nan 8.150 nan 0.000 0.409 277 S N 0.247 116.002 115.700 0.092 0.000 2.593 277 S HA 0.215 4.773 4.470 0.147 0.000 0.269 277 S C 0.099 174.883 174.600 0.306 0.000 1.334 277 S CA 0.165 58.476 58.200 0.183 0.000 1.015 277 S CB 0.611 63.865 63.200 0.090 0.000 0.912 277 S HN 0.547 nan 8.310 nan 0.000 0.541 278 D N 1.092 121.677 120.400 0.308 0.000 2.149 278 D HA -0.139 4.589 4.640 0.147 0.000 0.198 278 D C 1.423 177.786 176.300 0.105 0.000 0.990 278 D CA 1.763 55.942 54.000 0.299 0.000 0.839 278 D CB -0.605 40.408 40.800 0.355 0.000 0.948 278 D HN 0.869 nan 8.370 nan 0.000 0.460 279 D N -0.428 120.028 120.400 0.093 0.000 2.116 279 D HA -0.216 4.512 4.640 0.147 0.000 0.193 279 D C 1.903 178.168 176.300 -0.058 0.000 0.998 279 D CA 0.788 54.800 54.000 0.020 0.000 0.836 279 D CB -0.287 40.533 40.800 0.033 0.000 0.951 279 D HN 0.147 nan 8.370 nan 0.000 0.449 280 F N -0.187 119.638 119.950 -0.210 0.000 2.091 280 F HA -0.170 4.449 4.527 0.152 0.000 0.299 280 F C 1.760 177.253 175.800 -0.513 0.000 1.103 280 F CA 1.519 59.291 58.000 -0.381 0.000 1.228 280 F CB -0.561 38.118 39.000 -0.535 0.000 0.984 280 F HN -0.001 nan 8.300 nan 0.000 0.477 281 F N 0.390 120.042 119.950 -0.496 0.000 2.186 281 F HA -0.056 4.557 4.527 0.144 0.000 0.299 281 F C 2.531 177.829 175.800 -0.837 0.000 1.090 281 F CA 1.256 58.715 58.000 -0.903 0.000 1.307 281 F CB -0.538 37.495 39.000 -1.612 0.000 1.019 281 F HN -0.198 nan 8.300 nan 0.000 0.489 282 R N 0.470 120.721 120.500 -0.414 0.000 2.081 282 R HA -0.156 4.273 4.340 0.147 0.000 0.235 282 R C 2.069 178.194 176.300 -0.292 0.000 1.131 282 R CA 1.475 57.426 56.100 -0.247 0.000 0.960 282 R CB -0.372 29.873 30.300 -0.091 0.000 0.856 282 R HN 0.259 nan 8.270 nan 0.000 0.436 283 K N 0.354 120.559 120.400 -0.324 0.000 2.097 283 K HA -0.118 4.290 4.320 0.147 0.000 0.205 283 K C 2.014 178.375 176.600 -0.398 0.000 1.050 283 K CA 0.781 56.887 56.287 -0.302 0.000 0.938 283 K CB -0.160 32.185 32.500 -0.257 0.000 0.718 283 K HN 0.000 nan 8.250 nan 0.000 0.442 284 L N 1.497 122.357 121.223 -0.604 0.000 2.046 284 L HA -0.139 4.289 4.340 0.147 0.000 0.208 284 L C 2.243 178.717 176.870 -0.660 0.000 1.077 284 L CA 1.653 56.138 54.840 -0.592 0.000 0.747 284 L CB -0.384 41.251 42.059 -0.707 0.000 0.896 284 L HN 0.058 nan 8.230 nan 0.000 0.432 285 R N -0.240 119.733 120.500 -0.878 0.000 2.096 285 R HA -0.168 4.260 4.340 0.147 0.000 0.235 285 R C 1.781 177.783 176.300 -0.496 0.000 1.127 285 R CA 1.792 57.254 56.100 -1.063 0.000 0.968 285 R CB -0.550 29.334 30.300 -0.694 0.000 0.861 285 R HN 0.451 nan 8.270 nan 0.000 0.440 286 D N 0.293 120.498 120.400 -0.325 0.000 2.117 286 D HA -0.101 4.627 4.640 0.147 0.000 0.198 286 D C 1.977 178.199 176.300 -0.130 0.000 0.982 286 D CA 0.962 54.855 54.000 -0.179 0.000 0.828 286 D CB -0.161 40.555 40.800 -0.140 0.000 0.967 286 D HN 0.271 nan 8.370 nan 0.000 0.464 287 I N 0.175 120.660 120.570 -0.141 0.000 2.226 287 I HA -0.245 4.013 4.170 0.147 0.000 0.245 287 I C 2.477 178.630 176.117 0.059 0.000 1.100 287 I CA 0.704 61.999 61.300 -0.009 0.000 1.374 287 I CB -0.135 37.846 38.000 -0.031 0.000 1.057 287 I HN -0.076 nan 8.210 nan 0.000 0.413 288 S N 0.495 116.156 115.700 -0.065 0.000 2.353 288 S HA -0.260 4.298 4.470 0.147 0.000 0.222 288 S C 2.269 176.923 174.600 0.089 0.000 1.035 288 S CA 1.669 59.882 58.200 0.022 0.000 1.025 288 S CB -0.251 62.915 63.200 -0.058 0.000 0.902 288 S HN 0.320 nan 8.310 nan 0.000 0.440 289 R N 0.915 121.426 120.500 0.018 0.000 2.073 289 R HA -0.110 4.319 4.340 0.147 0.000 0.234 289 R C 2.447 178.774 176.300 0.046 0.000 1.134 289 R CA 1.856 57.990 56.100 0.058 0.000 0.952 289 R CB -0.377 29.930 30.300 0.011 0.000 0.850 289 R HN 0.402 nan 8.270 nan 0.000 0.433 290 K N -0.463 119.930 120.400 -0.012 0.000 2.074 290 K HA -0.194 4.214 4.320 0.147 0.000 0.209 290 K C 1.204 177.682 176.600 -0.203 0.000 1.048 290 K CA 1.764 57.976 56.287 -0.125 0.000 0.926 290 K CB -0.112 32.275 32.500 -0.187 0.000 0.713 290 K HN 0.440 nan 8.250 nan 0.000 0.444 291 H N -1.441 117.653 119.070 0.041 0.000 2.529 291 H HA 0.131 4.775 4.556 0.147 0.000 0.277 291 H C 0.753 176.154 175.328 0.123 0.000 1.004 291 H CA 0.657 56.741 56.048 0.060 0.000 1.167 291 H CB 0.874 30.661 29.762 0.042 0.000 1.445 291 H HN 0.570 nan 8.280 nan 0.000 0.554 292 G N 1.363 110.301 108.800 0.229 0.000 2.176 292 G HA2 -0.292 3.756 3.960 0.147 0.000 0.252 292 G HA3 -0.292 3.756 3.960 0.147 0.000 0.252 292 G C 0.139 175.355 174.900 0.526 0.000 1.024 292 G CA 0.291 45.575 45.100 0.305 0.000 0.755 292 G HN 0.404 nan 8.290 nan 0.000 0.507 293 C N 1.025 120.577 119.300 0.420 0.000 2.388 293 C HA 0.775 5.323 4.460 0.147 0.000 0.362 293 C C 1.333 176.547 174.990 0.374 0.000 1.266 293 C CA -0.264 58.990 59.018 0.393 0.000 2.028 293 C CB 0.462 28.323 27.740 0.202 0.000 2.440 293 C HN 1.156 nan 8.230 nan 0.000 0.547 294 A N 2.942 125.968 122.820 0.344 0.000 2.511 294 A HA 0.416 4.824 4.320 0.147 0.000 0.242 294 A C -0.537 177.090 177.584 0.072 0.000 1.069 294 A CA 0.077 52.130 52.037 0.027 0.000 0.763 294 A CB -0.035 18.884 19.000 -0.135 0.000 1.001 294 A HN 0.771 nan 8.150 nan 0.000 0.498 295 F N 3.485 123.342 119.950 -0.155 0.000 2.361 295 F HA 0.444 5.059 4.527 0.146 0.000 0.364 295 F C -0.289 175.418 175.800 -0.155 0.000 1.120 295 F CA -1.049 56.895 58.000 -0.092 0.000 1.102 295 F CB 0.829 39.810 39.000 -0.031 0.000 1.183 295 F HN 0.468 nan 8.300 nan 0.000 0.476 296 L N 7.649 128.610 121.223 -0.438 0.000 2.276 296 L HA 0.519 4.947 4.340 0.147 0.000 0.286 296 L C -1.297 175.267 176.870 -0.510 0.000 1.024 296 L CA -0.641 53.941 54.840 -0.429 0.000 0.826 296 L CB 1.029 42.912 42.059 -0.293 0.000 1.211 296 L HN 0.284 nan 8.230 nan 0.000 0.422 297 V N 3.958 123.601 119.914 -0.451 0.000 2.370 297 V HA 0.209 4.417 4.120 0.147 0.000 0.279 297 V C -0.157 175.841 176.094 -0.159 0.000 1.029 297 V CA -0.606 61.509 62.300 -0.309 0.000 0.870 297 V CB 1.558 33.210 31.823 -0.286 0.000 0.984 297 V HN 0.600 nan 8.190 nan 0.000 0.451 298 D N 4.225 124.600 120.400 -0.041 0.000 2.428 298 D HA 0.184 4.912 4.640 0.147 0.000 0.221 298 D C 0.554 176.906 176.300 0.087 0.000 1.123 298 D CA -0.194 53.830 54.000 0.040 0.000 0.869 298 D CB 0.987 41.898 40.800 0.185 0.000 1.032 298 D HN 0.571 nan 8.370 nan 0.000 0.506 299 E N 2.862 123.120 120.200 0.098 0.000 2.437 299 E HA 0.049 4.487 4.350 0.147 0.000 0.195 299 E C 1.584 178.341 176.600 0.262 0.000 1.029 299 E CA -0.092 56.418 56.400 0.184 0.000 0.948 299 E CB 1.001 30.856 29.700 0.259 0.000 1.082 299 E HN 0.342 nan 8.360 nan 0.000 0.456 300 V N 0.782 120.816 119.914 0.200 0.000 2.392 300 V HA -0.289 3.920 4.120 0.147 0.000 0.249 300 V C 2.351 178.550 176.094 0.175 0.000 1.059 300 V CA 2.078 64.496 62.300 0.196 0.000 1.051 300 V CB -0.211 31.693 31.823 0.135 0.000 0.658 300 V HN 0.308 nan 8.190 nan 0.000 0.455 301 Q N -0.694 119.205 119.800 0.165 0.000 2.394 301 Q HA -0.078 4.350 4.340 0.147 0.000 0.218 301 Q C 2.237 178.383 176.000 0.243 0.000 0.907 301 Q CA 1.092 56.996 55.803 0.167 0.000 0.919 301 Q CB 0.269 29.108 28.738 0.169 0.000 1.051 301 Q HN 0.780 nan 8.270 nan 0.000 0.538 302 T N -2.358 112.290 114.554 0.156 0.000 3.023 302 T HA 0.145 4.583 4.350 0.147 0.000 0.266 302 T C 0.981 175.696 174.700 0.024 0.000 1.093 302 T CA 0.341 62.439 62.100 -0.004 0.000 1.129 302 T CB -0.114 68.623 68.868 -0.219 0.000 0.899 302 T HN 0.222 nan 8.240 nan 0.000 0.491 303 G N -0.416 108.472 108.800 0.146 0.000 2.527 303 G HA2 0.442 4.491 3.960 0.147 0.000 0.248 303 G HA3 0.442 4.491 3.960 0.147 0.000 0.248 303 G C 0.952 175.700 174.900 -0.255 0.000 1.231 303 G CA -0.191 44.995 45.100 0.143 0.000 0.838 303 G HN 1.135 nan 8.290 nan 0.000 0.570 304 G N -1.055 107.226 108.800 -0.865 0.000 2.184 304 G HA2 0.276 4.324 3.960 0.147 0.000 0.206 304 G HA3 0.276 4.324 3.960 0.147 0.000 0.206 304 G C 1.216 175.516 174.900 -1.000 0.000 0.995 304 G CA 0.829 45.283 45.100 -1.076 0.000 0.651 304 G HN 2.544 nan 8.290 nan 0.000 0.511 305 G N -0.693 107.625 108.800 -0.804 0.000 2.218 305 G HA2 -0.021 4.027 3.960 0.147 0.000 0.216 305 G HA3 -0.021 4.027 3.960 0.147 0.000 0.216 305 G C 1.734 176.495 174.900 -0.231 0.000 0.994 305 G CA 1.490 46.278 45.100 -0.520 0.000 0.637 305 G HN 2.158 nan 8.290 nan 0.000 0.505 306 S N 0.488 116.096 115.700 -0.152 0.000 2.442 306 S HA -0.074 4.484 4.470 0.147 0.000 0.236 306 S C 2.230 176.860 174.600 0.049 0.000 1.007 306 S CA 2.290 60.476 58.200 -0.024 0.000 0.965 306 S CB -0.744 62.479 63.200 0.038 0.000 0.773 306 S HN 1.535 nan 8.310 nan 0.000 0.504 307 T N -2.729 111.846 114.554 0.034 0.000 3.148 307 T HA 0.472 4.911 4.350 0.147 0.000 0.253 307 T C 1.601 176.406 174.700 0.175 0.000 1.134 307 T CA 0.750 62.906 62.100 0.093 0.000 1.051 307 T CB -0.297 68.608 68.868 0.062 0.000 0.959 307 T HN 1.123 nan 8.240 nan 0.000 0.525 308 G N 0.786 109.631 108.800 0.075 0.000 2.213 308 G HA2 -0.162 3.886 3.960 0.147 0.000 0.226 308 G HA3 -0.162 3.886 3.960 0.147 0.000 0.226 308 G C -0.037 174.851 174.900 -0.019 0.000 0.992 308 G CA -0.100 45.043 45.100 0.071 0.000 0.632 308 G HN 0.622 nan 8.290 nan 0.000 0.511 309 K N -0.798 119.534 120.400 -0.113 0.000 2.385 309 K HA 0.596 5.004 4.320 0.147 0.000 0.248 309 K C 0.424 176.862 176.600 -0.270 0.000 0.955 309 K CA -0.975 55.160 56.287 -0.253 0.000 0.816 309 K CB 1.870 34.055 32.500 -0.524 0.000 1.250 309 K HN -0.028 nan 8.250 nan 0.000 0.434 310 F N 0.733 120.435 119.950 -0.414 0.000 2.069 310 F HA -0.135 4.481 4.527 0.149 0.000 0.298 310 F C 0.125 175.456 175.800 -0.782 0.000 1.113 310 F CA 1.616 59.236 58.000 -0.634 0.000 1.214 310 F CB 0.239 38.764 39.000 -0.792 0.000 0.978 310 F HN 0.454 nan 8.300 nan 0.000 0.474 311 W N -1.192 120.012 121.300 -0.160 0.000 2.478 311 W HA 0.527 5.274 4.660 0.145 0.000 0.318 311 W C 0.929 177.149 176.519 -0.498 0.000 1.062 311 W CA -0.549 56.597 57.345 -0.332 0.000 1.210 311 W CB 1.130 30.297 29.460 -0.490 0.000 1.325 311 W HN -0.084 nan 8.180 nan 0.000 0.496 312 A N 1.847 124.583 122.820 -0.139 0.000 1.978 312 A HA -0.276 4.132 4.320 0.147 0.000 0.220 312 A C 1.902 179.231 177.584 -0.425 0.000 1.170 312 A CA 2.019 53.950 52.037 -0.177 0.000 0.636 312 A CB -1.171 17.724 19.000 -0.175 0.000 0.810 312 A HN 0.862 nan 8.150 nan 0.000 0.448 313 H N -0.955 117.708 119.070 -0.677 0.000 2.521 313 H HA 0.007 4.651 4.556 0.146 0.000 0.286 313 H C 1.358 176.089 175.328 -0.996 0.000 1.034 313 H CA 1.215 56.313 56.048 -1.583 0.000 1.278 313 H CB -0.321 28.505 29.762 -1.560 0.000 1.386 313 H HN 0.625 nan 8.280 nan 0.000 0.567 314 E N 0.590 120.275 120.200 -0.857 0.000 2.209 314 E HA -0.166 4.272 4.350 0.147 0.000 0.196 314 E C 1.783 178.216 176.600 -0.279 0.000 0.993 314 E CA 0.555 56.669 56.400 -0.475 0.000 0.819 314 E CB -0.094 29.334 29.700 -0.453 0.000 0.745 314 E HN 0.677 nan 8.360 nan 0.000 0.477 315 H N -0.834 118.116 119.070 -0.200 0.000 2.456 315 H HA -0.136 4.509 4.556 0.149 0.000 0.296 315 H C 1.468 176.924 175.328 0.212 0.000 1.079 315 H CA 0.966 57.019 56.048 0.008 0.000 1.322 315 H CB -0.050 29.740 29.762 0.046 0.000 1.388 315 H HN 0.392 nan 8.280 nan 0.000 0.538 316 W N 0.285 121.700 121.300 0.191 0.000 2.465 316 W HA 0.109 4.856 4.660 0.144 0.000 0.268 316 W C 1.694 178.292 176.519 0.133 0.000 1.242 316 W CA 1.067 58.519 57.345 0.179 0.000 1.248 316 W CB -0.813 28.765 29.460 0.198 0.000 1.118 316 W HN 0.336 nan 8.180 nan 0.000 0.587 317 G N 0.417 109.387 108.800 0.285 0.000 2.160 317 G HA2 -0.298 3.750 3.960 0.147 0.000 0.251 317 G HA3 -0.298 3.750 3.960 0.147 0.000 0.251 317 G C 0.003 175.006 174.900 0.171 0.000 1.008 317 G CA -0.031 45.175 45.100 0.178 0.000 0.724 317 G HN 0.183 nan 8.290 nan 0.000 0.514 318 L N -0.017 121.342 121.223 0.226 0.000 2.334 318 L HA 0.395 4.823 4.340 0.147 0.000 0.277 318 L C 1.120 178.068 176.870 0.131 0.000 1.075 318 L CA -0.967 53.985 54.840 0.187 0.000 0.804 318 L CB 0.816 43.026 42.059 0.252 0.000 1.174 318 L HN -0.070 nan 8.230 nan 0.000 0.438 319 D N 0.331 120.786 120.400 0.092 0.000 2.183 319 D HA -0.093 4.635 4.640 0.147 0.000 0.203 319 D C 0.364 176.700 176.300 0.060 0.000 0.969 319 D CA 1.346 55.384 54.000 0.063 0.000 0.842 319 D CB 0.197 41.025 40.800 0.047 0.000 0.957 319 D HN 0.449 nan 8.370 nan 0.000 0.484 320 D N -0.370 120.076 120.400 0.075 0.000 2.502 320 D HA 0.111 4.839 4.640 0.147 0.000 0.301 320 D C -1.936 174.427 176.300 0.105 0.000 1.202 320 D CA -1.811 52.229 54.000 0.067 0.000 0.878 320 D CB 1.283 42.116 40.800 0.056 0.000 1.062 320 D HN -0.083 nan 8.370 nan 0.000 0.499 321 P HA 0.171 nan 4.420 nan 0.000 0.222 321 P C -0.035 177.431 177.300 0.277 0.000 1.153 321 P CA 0.475 63.711 63.100 0.228 0.000 0.798 321 P CB 0.619 32.371 31.700 0.086 0.000 0.796 322 A N -0.942 121.940 122.820 0.103 0.000 2.544 322 A HA 0.388 4.796 4.320 0.147 0.000 0.291 322 A C -0.218 177.334 177.584 -0.052 0.000 1.055 322 A CA -0.467 51.641 52.037 0.118 0.000 0.651 322 A CB -0.031 18.908 19.000 -0.102 0.000 1.296 322 A HN -0.222 nan 8.150 nan 0.000 0.431 323 D N -0.735 119.571 120.400 -0.157 0.000 2.262 323 D HA 0.243 4.971 4.640 0.147 0.000 0.212 323 D C 0.157 176.149 176.300 -0.514 0.000 0.964 323 D CA 1.488 55.234 54.000 -0.423 0.000 0.875 323 D CB 0.703 41.034 40.800 -0.782 0.000 0.996 323 D HN 0.291 nan 8.370 nan 0.000 0.497 324 V N 1.324 120.983 119.914 -0.425 0.000 2.808 324 V HA 0.388 4.596 4.120 0.147 0.000 0.308 324 V C -0.691 175.263 176.094 -0.234 0.000 1.099 324 V CA -0.705 61.419 62.300 -0.293 0.000 0.920 324 V CB 3.003 34.562 31.823 -0.440 0.000 1.014 324 V HN -0.013 nan 8.190 nan 0.000 0.425 325 M N 4.349 123.896 119.600 -0.087 0.000 2.213 325 M HA 0.544 5.112 4.480 0.147 0.000 0.286 325 M C -0.407 175.923 176.300 0.050 0.000 1.008 325 M CA -0.195 55.035 55.300 -0.116 0.000 0.937 325 M CB 2.127 34.577 32.600 -0.249 0.000 1.600 325 M HN 0.941 nan 8.290 nan 0.000 0.450 326 T N 1.600 116.133 114.554 -0.035 0.000 2.934 326 T HA 0.837 5.275 4.350 0.147 0.000 0.283 326 T C -0.561 174.192 174.700 0.089 0.000 1.005 326 T CA -0.507 61.565 62.100 -0.047 0.000 1.041 326 T CB 1.304 70.063 68.868 -0.182 0.000 1.042 326 T HN 0.573 nan 8.240 nan 0.000 0.505 327 F N -1.697 118.301 119.950 0.080 0.000 2.711 327 F HA 0.894 5.508 4.527 0.146 0.000 0.313 327 F C -0.282 175.605 175.800 0.144 0.000 1.141 327 F CA -0.999 57.105 58.000 0.173 0.000 0.941 327 F CB 1.346 40.552 39.000 0.343 0.000 1.349 327 F HN 0.906 nan 8.300 nan 0.000 0.464 328 S N -0.419 115.520 115.700 0.398 0.000 3.102 328 S HA 0.364 4.922 4.470 0.147 0.000 0.292 328 S C -0.409 174.312 174.600 0.202 0.000 1.249 328 S CA -0.025 58.321 58.200 0.243 0.000 1.397 328 S CB -0.100 63.141 63.200 0.068 0.000 1.421 328 S HN 1.014 nan 8.310 nan 0.000 0.410 329 K N 0.285 120.743 120.400 0.097 0.000 3.478 329 K HA -0.346 4.062 4.320 0.147 0.000 0.200 329 K C 1.249 177.863 176.600 0.023 0.000 0.746 329 K CA 1.971 58.279 56.287 0.034 0.000 0.572 329 K CB -1.499 31.008 32.500 0.011 0.000 0.767 329 K HN 0.466 nan 8.250 nan 0.000 0.790 330 K N 0.493 120.894 120.400 0.002 0.000 2.113 330 K HA -0.040 4.368 4.320 0.147 0.000 0.208 330 K C 1.986 178.585 176.600 -0.003 0.000 1.047 330 K CA 2.147 58.407 56.287 -0.045 0.000 0.928 330 K CB -0.049 32.384 32.500 -0.111 0.000 0.716 330 K HN 0.259 nan 8.250 nan 0.000 0.446 331 M N 0.117 119.771 119.600 0.090 0.000 2.700 331 M HA -0.036 4.532 4.480 0.147 0.000 0.249 331 M C 0.641 177.024 176.300 0.138 0.000 1.082 331 M CA 1.001 56.392 55.300 0.152 0.000 1.077 331 M CB -0.605 32.201 32.600 0.344 0.000 1.477 331 M HN 0.238 nan 8.290 nan 0.000 0.529 332 M N -2.807 116.848 119.600 0.092 0.000 2.814 332 M HA -0.234 4.334 4.480 0.147 0.000 0.150 332 M C 0.854 177.204 176.300 0.082 0.000 0.693 332 M CA 2.171 57.508 55.300 0.061 0.000 0.575 332 M CB -2.377 30.248 32.600 0.042 0.000 2.110 332 M HN 0.398 nan 8.290 nan 0.000 0.260 333 T N 1.049 115.686 114.554 0.139 0.000 2.952 333 T HA 0.694 5.132 4.350 0.147 0.000 0.286 333 T C 0.503 175.333 174.700 0.217 0.000 1.024 333 T CA 0.203 62.390 62.100 0.144 0.000 1.029 333 T CB 1.884 70.838 68.868 0.144 0.000 1.094 333 T HN 0.565 nan 8.240 nan 0.000 0.515 334 G N -0.388 108.452 108.800 0.066 0.000 2.568 334 G HA2 0.745 4.793 3.960 0.147 0.000 0.293 334 G HA3 0.745 4.793 3.960 0.147 0.000 0.293 334 G C 0.195 174.819 174.900 -0.460 0.000 1.347 334 G CA -0.211 44.791 45.100 -0.164 0.000 1.039 334 G HN 1.376 nan 8.290 nan 0.000 0.523 335 G N -2.067 106.170 108.800 -0.938 0.000 2.350 335 G HA2 0.536 4.585 3.960 0.147 0.000 0.282 335 G HA3 0.536 4.585 3.960 0.147 0.000 0.282 335 G C -1.289 173.136 174.900 -0.792 0.000 1.314 335 G CA -0.186 44.457 45.100 -0.761 0.000 0.915 335 G HN 1.753 nan 8.290 nan 0.000 0.499 336 F N -2.007 117.663 119.950 -0.467 0.000 2.615 336 F HA 0.785 5.400 4.527 0.147 0.000 0.312 336 F C -1.057 174.741 175.800 -0.004 0.000 1.119 336 F CA -1.767 56.118 58.000 -0.191 0.000 0.979 336 F CB 0.859 39.742 39.000 -0.195 0.000 1.266 336 F HN 0.443 nan 8.300 nan 0.000 0.444 337 F N 2.037 122.144 119.950 0.262 0.000 2.382 337 F HA 0.641 5.255 4.527 0.146 0.000 0.331 337 F C 0.481 176.400 175.800 0.198 0.000 1.121 337 F CA 0.125 58.180 58.000 0.092 0.000 1.183 337 F CB 0.905 39.875 39.000 -0.050 0.000 1.207 337 F HN 0.814 nan 8.300 nan 0.000 0.555 338 H N -2.010 117.155 119.070 0.157 0.000 3.014 338 H HA 0.465 5.109 4.556 0.147 0.000 0.337 338 H C -1.528 173.833 175.328 0.055 0.000 1.320 338 H CA -1.570 54.504 56.048 0.044 0.000 1.128 338 H CB 0.872 30.675 29.762 0.068 0.000 1.862 338 H HN 0.367 nan 8.280 nan 0.000 0.536 339 K N 0.142 120.612 120.400 0.116 0.000 2.355 339 K HA 0.159 4.567 4.320 0.147 0.000 0.270 339 K C 1.404 178.138 176.600 0.224 0.000 1.003 339 K CA 0.581 56.957 56.287 0.148 0.000 0.957 339 K CB 0.779 33.405 32.500 0.209 0.000 0.939 339 K HN 0.852 nan 8.250 nan 0.000 0.482 340 E N 2.744 123.018 120.200 0.124 0.000 2.169 340 E HA -0.306 4.132 4.350 0.147 0.000 0.202 340 E C 1.650 178.361 176.600 0.184 0.000 1.016 340 E CA 2.289 58.758 56.400 0.115 0.000 0.817 340 E CB -0.879 28.865 29.700 0.073 0.000 0.736 340 E HN 0.847 nan 8.360 nan 0.000 0.462 341 E N -1.468 118.857 120.200 0.209 0.000 2.338 341 E HA -0.053 4.385 4.350 0.147 0.000 0.197 341 E C 1.406 178.074 176.600 0.113 0.000 1.007 341 E CA 0.948 57.445 56.400 0.163 0.000 0.849 341 E CB -0.327 29.464 29.700 0.153 0.000 0.774 341 E HN 0.573 nan 8.360 nan 0.000 0.506 342 F N 1.404 121.450 119.950 0.161 0.000 2.765 342 F HA 0.214 4.830 4.527 0.148 0.000 0.302 342 F C 1.164 177.127 175.800 0.271 0.000 1.111 342 F CA -0.303 57.794 58.000 0.161 0.000 1.359 342 F CB 0.086 39.091 39.000 0.007 0.000 1.097 342 F HN -0.130 nan 8.300 nan 0.000 0.577 343 R N 2.614 123.364 120.500 0.415 0.000 2.502 343 R HA 0.052 4.480 4.340 0.147 0.000 0.292 343 R C -2.421 174.025 176.300 0.244 0.000 0.998 343 R CA -1.367 54.936 56.100 0.339 0.000 1.056 343 R CB 0.047 30.476 30.300 0.215 0.000 0.939 343 R HN -0.076 nan 8.270 nan 0.000 0.411 344 P HA -0.049 nan 4.420 nan 0.000 0.266 344 P C -0.238 177.149 177.300 0.145 0.000 1.195 344 P CA -0.049 63.163 63.100 0.187 0.000 0.768 344 P CB 0.548 32.352 31.700 0.174 0.000 0.838 345 N N 1.660 120.440 118.700 0.134 0.000 2.409 345 N HA -0.012 4.816 4.740 0.147 0.000 0.179 345 N C 0.098 175.662 175.510 0.089 0.000 1.032 345 N CA 0.490 53.596 53.050 0.093 0.000 0.898 345 N CB -0.055 38.469 38.487 0.062 0.000 0.971 345 N HN 0.386 nan 8.380 nan 0.000 0.441 346 A N 0.381 123.271 122.820 0.116 0.000 2.556 346 A HA 0.668 5.077 4.320 0.147 0.000 0.294 346 A C -2.794 174.836 177.584 0.076 0.000 1.091 346 A CA -1.323 50.777 52.037 0.105 0.000 0.704 346 A CB 1.446 20.539 19.000 0.155 0.000 1.300 346 A HN 0.083 nan 8.150 nan 0.000 0.406 347 P HA 0.380 nan 4.420 nan 0.000 0.276 347 P C -0.645 176.601 177.300 -0.090 0.000 1.261 347 P CA 0.277 63.278 63.100 -0.165 0.000 0.800 347 P CB 0.037 31.488 31.700 -0.415 0.000 1.066 348 Y N -2.603 117.665 120.300 -0.053 0.000 4.490 348 Y HA -0.263 4.375 4.550 0.147 0.000 0.233 348 Y C 1.719 177.614 175.900 -0.008 0.000 1.101 348 Y CA 0.537 58.529 58.100 -0.179 0.000 2.010 348 Y CB -1.917 36.374 38.460 -0.281 0.000 1.622 348 Y HN 0.372 nan 8.280 nan 0.000 0.675 349 R N -0.137 120.465 120.500 0.170 0.000 2.102 349 R HA 0.244 4.672 4.340 0.147 0.000 0.208 349 R C 0.250 176.671 176.300 0.201 0.000 1.131 349 R CA 0.346 56.548 56.100 0.171 0.000 1.054 349 R CB 0.558 30.957 30.300 0.165 0.000 0.954 349 R HN 0.008 nan 8.270 nan 0.000 0.465 350 I N 1.863 122.559 120.570 0.211 0.000 2.306 350 I HA 0.302 4.560 4.170 0.147 0.000 0.288 350 I C -0.817 175.467 176.117 0.279 0.000 1.036 350 I CA -0.204 61.228 61.300 0.221 0.000 1.221 350 I CB 0.403 38.527 38.000 0.207 0.000 1.385 350 I HN 0.020 nan 8.210 nan 0.000 0.472 351 F N 6.424 126.416 119.950 0.070 0.000 2.725 351 F HA 0.486 5.101 4.527 0.147 0.000 0.309 351 F C -1.261 174.566 175.800 0.045 0.000 1.132 351 F CA -0.582 57.451 58.000 0.054 0.000 0.957 351 F CB 1.653 40.709 39.000 0.093 0.000 1.286 351 F HN 0.636 nan 8.300 nan 0.000 0.440 352 N N -0.255 118.172 118.700 -0.455 0.000 3.261 352 N HA 0.295 5.123 4.740 0.147 0.000 0.248 352 N C -0.569 174.622 175.510 -0.531 0.000 1.498 352 N CA -0.230 52.666 53.050 -0.257 0.000 0.884 352 N CB 0.947 39.364 38.487 -0.117 0.000 1.428 352 N HN 0.304 nan 8.380 nan 0.000 0.517 353 T N -1.056 113.284 114.554 -0.357 0.000 2.652 353 T HA -0.092 4.346 4.350 0.147 0.000 0.267 353 T C 0.243 174.738 174.700 -0.343 0.000 1.039 353 T CA 1.732 63.569 62.100 -0.438 0.000 1.153 353 T CB -0.263 68.141 68.868 -0.774 0.000 0.863 353 T HN 0.501 nan 8.240 nan 0.000 0.428 354 W N 0.045 121.239 121.300 -0.176 0.000 2.735 354 W HA 0.503 5.251 4.660 0.146 0.000 0.264 354 W C 0.640 177.053 176.519 -0.177 0.000 1.233 354 W CA -0.666 56.588 57.345 -0.151 0.000 1.408 354 W CB -0.871 28.534 29.460 -0.090 0.000 1.038 354 W HN 0.101 nan 8.180 nan 0.000 0.603 355 L N 0.944 122.185 121.223 0.030 0.000 3.739 355 L HA -0.230 4.198 4.340 0.147 0.000 0.442 355 L C 0.875 177.757 176.870 0.019 0.000 1.241 355 L CA 1.108 55.924 54.840 -0.040 0.000 0.819 355 L CB -1.800 40.172 42.059 -0.144 0.000 1.679 355 L HN 0.260 nan 8.230 nan 0.000 0.889 356 G N -0.964 107.874 108.800 0.063 0.000 2.451 356 G HA2 0.051 4.099 3.960 0.147 0.000 0.208 356 G HA3 0.051 4.099 3.960 0.147 0.000 0.208 356 G C -1.104 173.805 174.900 0.015 0.000 1.248 356 G CA 0.040 45.169 45.100 0.047 0.000 0.989 356 G HN 0.453 nan 8.290 nan 0.000 0.559 357 D N -0.553 119.843 120.400 -0.006 0.000 2.804 357 D HA 0.505 5.233 4.640 0.147 0.000 0.209 357 D C -1.884 174.389 176.300 -0.045 0.000 1.314 357 D CA -1.044 52.909 54.000 -0.078 0.000 0.894 357 D CB 1.780 42.499 40.800 -0.134 0.000 1.615 357 D HN 0.041 nan 8.370 nan 0.000 0.571 358 P HA -0.147 nan 4.420 nan 0.000 0.217 358 P C 1.386 178.606 177.300 -0.133 0.000 1.148 358 P CA 1.440 64.520 63.100 -0.034 0.000 0.828 358 P CB 0.230 31.899 31.700 -0.052 0.000 0.783 359 S N -0.662 114.904 115.700 -0.222 0.000 2.383 359 S HA -0.163 4.395 4.470 0.147 0.000 0.229 359 S C 1.832 176.336 174.600 -0.159 0.000 1.030 359 S CA 1.047 59.030 58.200 -0.362 0.000 1.002 359 S CB -0.868 62.112 63.200 -0.365 0.000 0.829 359 S HN 0.039 nan 8.310 nan 0.000 0.467 360 K N 1.979 122.338 120.400 -0.069 0.000 2.103 360 K HA 0.124 4.532 4.320 0.147 0.000 0.204 360 K C 1.755 178.351 176.600 -0.007 0.000 1.052 360 K CA 0.991 57.271 56.287 -0.011 0.000 0.945 360 K CB -0.856 31.650 32.500 0.010 0.000 0.722 360 K HN 0.412 nan 8.250 nan 0.000 0.443 361 N N 1.413 120.105 118.700 -0.013 0.000 2.188 361 N HA -0.132 4.697 4.740 0.147 0.000 0.184 361 N C 1.754 177.241 175.510 -0.039 0.000 1.018 361 N CA 0.527 53.569 53.050 -0.013 0.000 0.858 361 N CB -0.437 38.051 38.487 0.000 0.000 0.989 361 N HN 0.049 nan 8.380 nan 0.000 0.426 362 L N 1.156 122.338 121.223 -0.069 0.000 1.989 362 L HA -0.076 4.352 4.340 0.147 0.000 0.211 362 L C 1.911 178.760 176.870 -0.035 0.000 1.071 362 L CA 1.492 56.286 54.840 -0.077 0.000 0.749 362 L CB -0.773 41.188 42.059 -0.163 0.000 0.890 362 L HN 0.109 nan 8.230 nan 0.000 0.431 363 L N -1.305 119.910 121.223 -0.014 0.000 2.017 363 L HA -0.211 4.217 4.340 0.147 0.000 0.208 363 L C 2.538 179.403 176.870 -0.008 0.000 1.073 363 L CA 1.138 55.988 54.840 0.017 0.000 0.745 363 L CB -0.821 41.266 42.059 0.047 0.000 0.894 363 L HN 0.367 nan 8.230 nan 0.000 0.432 364 L N 0.437 121.655 121.223 -0.008 0.000 2.042 364 L HA -0.174 4.254 4.340 0.147 0.000 0.210 364 L C 2.645 179.498 176.870 -0.028 0.000 1.076 364 L CA 2.001 56.835 54.840 -0.010 0.000 0.749 364 L CB -0.745 41.319 42.059 0.009 0.000 0.893 364 L HN 0.162 nan 8.230 nan 0.000 0.432 365 A N -0.872 121.926 122.820 -0.036 0.000 1.908 365 A HA -0.256 4.152 4.320 0.147 0.000 0.218 365 A C 2.268 179.824 177.584 -0.047 0.000 1.181 365 A CA 1.814 53.822 52.037 -0.048 0.000 0.627 365 A CB -0.673 18.298 19.000 -0.049 0.000 0.818 365 A HN 0.539 nan 8.150 nan 0.000 0.445 366 E N -0.251 119.925 120.200 -0.040 0.000 2.107 366 E HA -0.069 4.369 4.350 0.147 0.000 0.191 366 E C 1.812 178.364 176.600 -0.080 0.000 0.982 366 E CA 1.210 57.581 56.400 -0.048 0.000 0.809 366 E CB -0.349 29.331 29.700 -0.032 0.000 0.756 366 E HN 0.240 nan 8.360 nan 0.000 0.459 367 V N 0.664 120.529 119.914 -0.080 0.000 2.295 367 V HA -0.249 3.959 4.120 0.147 0.000 0.246 367 V C 2.367 178.421 176.094 -0.067 0.000 1.049 367 V CA 1.835 64.074 62.300 -0.102 0.000 1.024 367 V CB -0.411 31.367 31.823 -0.074 0.000 0.648 367 V HN 0.323 nan 8.190 nan 0.000 0.447 368 I N 0.336 120.883 120.570 -0.037 0.000 2.226 368 I HA -0.262 3.996 4.170 0.147 0.000 0.245 368 I C 2.508 178.598 176.117 -0.046 0.000 1.100 368 I CA 1.756 63.042 61.300 -0.023 0.000 1.374 368 I CB -0.512 37.446 38.000 -0.070 0.000 1.057 368 I HN 0.456 nan 8.210 nan 0.000 0.413 369 N N 1.381 120.048 118.700 -0.055 0.000 2.104 369 N HA -0.206 4.622 4.740 0.147 0.000 0.190 369 N C 1.951 177.436 175.510 -0.041 0.000 1.024 369 N CA 1.309 54.330 53.050 -0.048 0.000 0.853 369 N CB 0.174 38.635 38.487 -0.042 0.000 1.008 369 N HN 0.198 nan 8.380 nan 0.000 0.424 370 I N 1.594 122.129 120.570 -0.058 0.000 2.252 370 I HA -0.192 4.066 4.170 0.147 0.000 0.245 370 I C 2.365 178.464 176.117 -0.030 0.000 1.102 370 I CA 0.725 61.992 61.300 -0.055 0.000 1.385 370 I CB -0.959 36.951 38.000 -0.149 0.000 1.064 370 I HN 0.176 nan 8.210 nan 0.000 0.414 371 I N 0.790 121.340 120.570 -0.032 0.000 2.248 371 I HA -0.339 3.919 4.170 0.147 0.000 0.248 371 I C 2.508 178.624 176.117 -0.002 0.000 1.107 371 I CA 1.550 62.845 61.300 -0.009 0.000 1.373 371 I CB -0.278 37.738 38.000 0.026 0.000 1.055 371 I HN 0.231 nan 8.210 nan 0.000 0.418 372 K N 0.286 120.679 120.400 -0.012 0.000 2.044 372 K HA -0.095 4.313 4.320 0.147 0.000 0.204 372 K C 2.662 179.255 176.600 -0.012 0.000 1.049 372 K CA 1.385 57.660 56.287 -0.020 0.000 0.945 372 K CB -0.246 32.230 32.500 -0.041 0.000 0.724 372 K HN 0.264 nan 8.250 nan 0.000 0.440 373 R N 1.749 122.244 120.500 -0.008 0.000 2.073 373 R HA -0.059 4.369 4.340 0.147 0.000 0.229 373 R C 1.683 177.990 176.300 0.012 0.000 1.120 373 R CA 1.405 57.506 56.100 0.001 0.000 0.967 373 R CB -0.794 29.509 30.300 0.005 0.000 0.862 373 R HN 0.134 nan 8.270 nan 0.000 0.436 374 E N 0.426 120.638 120.200 0.020 0.000 2.476 374 E HA 0.022 4.460 4.350 0.147 0.000 0.191 374 E C -0.396 176.220 176.600 0.027 0.000 1.064 374 E CA 0.417 56.837 56.400 0.032 0.000 0.866 374 E CB -0.186 29.546 29.700 0.053 0.000 0.952 374 E HN 0.621 nan 8.360 nan 0.000 0.492 375 D N 0.219 120.627 120.400 0.014 0.000 2.689 375 D HA -0.206 4.523 4.640 0.147 0.000 0.237 375 D C 0.498 176.809 176.300 0.018 0.000 1.148 375 D CA 0.233 54.240 54.000 0.011 0.000 0.656 375 D CB -1.226 39.580 40.800 0.011 0.000 1.050 375 D HN 0.231 nan 8.370 nan 0.000 0.426 376 L N -0.374 120.857 121.223 0.013 0.000 2.376 376 L HA -0.051 4.377 4.340 0.147 0.000 0.219 376 L C 2.430 179.299 176.870 -0.001 0.000 1.133 376 L CA 0.350 55.197 54.840 0.012 0.000 0.816 376 L CB -0.288 41.769 42.059 -0.004 0.000 0.933 376 L HN 0.353 nan 8.230 nan 0.000 0.449 377 L N -0.982 120.233 121.223 -0.013 0.000 2.005 377 L HA -0.159 4.269 4.340 0.147 0.000 0.207 377 L C 2.705 179.581 176.870 0.010 0.000 1.072 377 L CA 1.148 55.973 54.840 -0.026 0.000 0.744 377 L CB -0.605 41.434 42.059 -0.033 0.000 0.895 377 L HN 0.153 nan 8.230 nan 0.000 0.433 378 S N 0.021 115.734 115.700 0.022 0.000 2.382 378 S HA -0.204 4.354 4.470 0.147 0.000 0.228 378 S C 1.719 176.370 174.600 0.084 0.000 1.027 378 S CA 1.775 60.002 58.200 0.045 0.000 0.991 378 S CB -0.460 62.758 63.200 0.030 0.000 0.823 378 S HN 0.439 nan 8.310 nan 0.000 0.469 379 N N 1.731 120.478 118.700 0.079 0.000 2.166 379 N HA -0.055 4.773 4.740 0.147 0.000 0.186 379 N C 1.627 177.211 175.510 0.124 0.000 1.019 379 N CA 1.333 54.455 53.050 0.120 0.000 0.856 379 N CB -0.399 38.145 38.487 0.096 0.000 0.993 379 N HN 0.325 nan 8.380 nan 0.000 0.426 380 A N 0.208 123.079 122.820 0.085 0.000 1.933 380 A HA 0.039 4.447 4.320 0.147 0.000 0.218 380 A C 2.330 179.966 177.584 0.087 0.000 1.175 380 A CA 1.785 53.871 52.037 0.082 0.000 0.628 380 A CB -1.197 17.822 19.000 0.033 0.000 0.814 380 A HN 0.462 nan 8.150 nan 0.000 0.444 381 A N -0.848 122.028 122.820 0.093 0.000 1.898 381 A HA -0.134 4.274 4.320 0.147 0.000 0.216 381 A C 2.065 179.716 177.584 0.112 0.000 1.181 381 A CA 2.117 54.214 52.037 0.101 0.000 0.620 381 A CB -0.804 18.260 19.000 0.107 0.000 0.819 381 A HN 0.776 nan 8.150 nan 0.000 0.442 382 H N -0.077 119.021 119.070 0.047 0.000 2.307 382 H HA 0.157 4.803 4.556 0.149 0.000 0.303 382 H C 2.158 177.507 175.328 0.035 0.000 1.073 382 H CA 1.945 58.016 56.048 0.037 0.000 1.338 382 H CB -0.516 29.263 29.762 0.029 0.000 1.389 382 H HN 0.325 nan 8.280 nan 0.000 0.503 383 A N 0.252 122.938 122.820 -0.223 0.000 1.908 383 A HA -0.096 4.312 4.320 0.147 0.000 0.218 383 A C 2.697 180.254 177.584 -0.045 0.000 1.181 383 A CA 1.700 53.604 52.037 -0.223 0.000 0.627 383 A CB -1.515 17.476 19.000 -0.015 0.000 0.818 383 A HN 0.640 nan 8.150 nan 0.000 0.445 384 G N -0.750 108.067 108.800 0.028 0.000 2.422 384 G HA2 -0.239 3.809 3.960 0.147 0.000 0.218 384 G HA3 -0.239 3.809 3.960 0.147 0.000 0.218 384 G C 1.667 176.549 174.900 -0.030 0.000 1.146 384 G CA 1.181 46.291 45.100 0.016 0.000 0.769 384 G HN 0.564 nan 8.290 nan 0.000 0.547 385 K N -0.197 120.178 120.400 -0.041 0.000 2.026 385 K HA -0.020 4.388 4.320 0.147 0.000 0.208 385 K C 2.650 179.210 176.600 -0.067 0.000 1.048 385 K CA 1.099 57.370 56.287 -0.028 0.000 0.929 385 K CB -0.244 32.267 32.500 0.018 0.000 0.713 385 K HN 0.176 nan 8.250 nan 0.000 0.439 386 V N 1.642 121.460 119.914 -0.159 0.000 2.332 386 V HA -0.260 3.948 4.120 0.147 0.000 0.248 386 V C 2.214 178.218 176.094 -0.150 0.000 1.055 386 V CA 1.555 63.746 62.300 -0.182 0.000 1.038 386 V CB -0.436 31.185 31.823 -0.337 0.000 0.651 386 V HN 0.342 nan 8.190 nan 0.000 0.450 387 L N -0.356 120.797 121.223 -0.118 0.000 2.017 387 L HA -0.127 4.301 4.340 0.147 0.000 0.208 387 L C 2.186 178.989 176.870 -0.113 0.000 1.073 387 L CA 1.938 56.715 54.840 -0.105 0.000 0.745 387 L CB -0.668 41.313 42.059 -0.129 0.000 0.894 387 L HN 0.266 nan 8.230 nan 0.000 0.432 388 L N -0.974 120.196 121.223 -0.088 0.000 2.056 388 L HA -0.161 4.267 4.340 0.147 0.000 0.207 388 L C 2.357 179.218 176.870 -0.015 0.000 1.078 388 L CA 2.322 57.132 54.840 -0.051 0.000 0.749 388 L CB -0.940 41.106 42.059 -0.023 0.000 0.901 388 L HN 0.336 nan 8.230 nan 0.000 0.433 389 T N -0.640 113.909 114.554 -0.008 0.000 2.684 389 T HA -0.158 4.280 4.350 0.147 0.000 0.267 389 T C 1.674 176.390 174.700 0.026 0.000 1.036 389 T CA 1.396 63.506 62.100 0.017 0.000 1.148 389 T CB -0.906 67.976 68.868 0.025 0.000 0.863 389 T HN 0.602 nan 8.240 nan 0.000 0.436 390 G N 1.091 109.903 108.800 0.019 0.000 2.418 390 G HA2 -0.122 3.926 3.960 0.147 0.000 0.217 390 G HA3 -0.122 3.926 3.960 0.147 0.000 0.217 390 G C 1.515 176.442 174.900 0.045 0.000 1.158 390 G CA 0.450 45.577 45.100 0.046 0.000 0.771 390 G HN 0.442 nan 8.290 nan 0.000 0.545 391 L N -0.179 121.058 121.223 0.023 0.000 2.046 391 L HA -0.004 4.424 4.340 0.147 0.000 0.208 391 L C 2.895 179.770 176.870 0.009 0.000 1.077 391 L CA 0.515 55.361 54.840 0.011 0.000 0.747 391 L CB -0.368 41.695 42.059 0.007 0.000 0.896 391 L HN 0.185 nan 8.230 nan 0.000 0.432 392 L N -0.300 120.937 121.223 0.023 0.000 2.083 392 L HA -0.257 4.171 4.340 0.147 0.000 0.209 392 L C 2.220 179.112 176.870 0.037 0.000 1.083 392 L CA 1.506 56.366 54.840 0.033 0.000 0.752 392 L CB -0.485 41.598 42.059 0.039 0.000 0.899 392 L HN 0.313 nan 8.230 nan 0.000 0.433 393 D N 0.033 120.458 120.400 0.042 0.000 2.117 393 D HA -0.167 4.561 4.640 0.147 0.000 0.198 393 D C 2.272 178.609 176.300 0.061 0.000 0.982 393 D CA 1.048 55.076 54.000 0.046 0.000 0.828 393 D CB 0.048 40.880 40.800 0.053 0.000 0.967 393 D HN 0.192 nan 8.370 nan 0.000 0.464 394 L N 0.039 121.312 121.223 0.084 0.000 2.141 394 L HA -0.125 4.303 4.340 0.147 0.000 0.209 394 L C 2.656 179.615 176.870 0.149 0.000 1.094 394 L CA 0.972 55.906 54.840 0.156 0.000 0.763 394 L CB -0.518 41.616 42.059 0.124 0.000 0.908 394 L HN 0.220 nan 8.230 nan 0.000 0.437 395 Q N 0.239 120.074 119.800 0.058 0.000 2.084 395 Q HA -0.230 4.198 4.340 0.147 0.000 0.202 395 Q C 2.305 178.332 176.000 0.045 0.000 0.978 395 Q CA 1.874 57.706 55.803 0.048 0.000 0.844 395 Q CB -0.072 28.685 28.738 0.032 0.000 0.898 395 Q HN 0.507 nan 8.270 nan 0.000 0.426 396 A N 0.461 123.297 122.820 0.026 0.000 1.933 396 A HA -0.178 4.230 4.320 0.147 0.000 0.218 396 A C 2.263 179.808 177.584 -0.064 0.000 1.175 396 A CA 1.906 53.940 52.037 -0.006 0.000 0.628 396 A CB -0.906 18.093 19.000 -0.002 0.000 0.814 396 A HN 0.508 nan 8.150 nan 0.000 0.444 397 R N -1.885 118.559 120.500 -0.095 0.000 2.200 397 R HA 0.183 4.611 4.340 0.147 0.000 0.208 397 R C 0.443 176.368 176.300 -0.624 0.000 1.033 397 R CA 1.128 57.021 56.100 -0.345 0.000 1.000 397 R CB -0.734 29.350 30.300 -0.359 0.000 0.906 397 R HN 0.674 nan 8.270 nan 0.000 0.462 398 Y N -0.151 120.146 120.300 -0.004 0.000 2.477 398 Y HA 0.275 4.909 4.550 0.141 0.000 0.340 398 Y C -1.762 174.105 175.900 -0.055 0.000 0.987 398 Y CA -2.151 55.940 58.100 -0.014 0.000 1.127 398 Y CB 2.055 40.586 38.460 0.118 0.000 1.139 398 Y HN 0.110 nan 8.280 nan 0.000 0.637 399 P HA -0.219 nan 4.420 nan 0.000 0.225 399 P C 1.194 178.466 177.300 -0.047 0.000 1.148 399 P CA 1.310 64.409 63.100 -0.001 0.000 0.779 399 P CB 0.422 32.110 31.700 -0.020 0.000 0.780 400 Q N -0.523 119.165 119.800 -0.187 0.000 2.369 400 Q HA -0.069 4.359 4.340 0.147 0.000 0.206 400 Q C 1.287 177.063 176.000 -0.373 0.000 0.963 400 Q CA 1.290 56.885 55.803 -0.347 0.000 0.894 400 Q CB -0.842 27.556 28.738 -0.566 0.000 0.965 400 Q HN 0.327 nan 8.270 nan 0.000 0.475 401 F N -0.028 120.000 119.950 0.129 0.000 2.711 401 F HA 0.354 4.940 4.527 0.098 0.000 0.296 401 F C 0.723 176.590 175.800 0.112 0.000 1.096 401 F CA -0.695 57.362 58.000 0.096 0.000 1.280 401 F CB 0.877 39.883 39.000 0.010 0.000 1.060 401 F HN -0.118 nan 8.300 nan 0.000 0.608 402 I N 1.171 121.886 120.570 0.241 0.000 2.433 402 I HA 0.420 4.678 4.170 0.147 0.000 0.292 402 I C -0.124 176.076 176.117 0.139 0.000 1.001 402 I CA -0.674 60.724 61.300 0.164 0.000 1.119 402 I CB 1.269 39.264 38.000 -0.009 0.000 1.289 402 I HN 0.019 nan 8.210 nan 0.000 0.438 403 S N 4.795 120.601 115.700 0.175 0.000 2.596 403 S HA 0.658 5.216 4.470 0.147 0.000 0.270 403 S C -0.309 174.350 174.600 0.098 0.000 1.155 403 S CA -0.969 57.306 58.200 0.124 0.000 0.827 403 S CB 2.283 65.552 63.200 0.114 0.000 1.130 403 S HN 0.653 nan 8.310 nan 0.000 0.467 404 R N -0.298 120.213 120.500 0.020 0.000 3.525 404 R HA -0.111 4.317 4.340 0.147 0.000 0.276 404 R C -0.514 175.605 176.300 -0.303 0.000 1.116 404 R CA 0.564 56.532 56.100 -0.220 0.000 0.745 404 R CB -2.485 27.701 30.300 -0.189 0.000 1.185 404 R HN 0.576 nan 8.270 nan 0.000 0.454 405 V N 1.995 121.854 119.914 -0.091 0.000 2.557 405 V HA 0.003 4.211 4.120 0.147 0.000 0.301 405 V C 1.102 177.105 176.094 -0.153 0.000 1.026 405 V CA 0.948 63.240 62.300 -0.014 0.000 1.137 405 V CB 0.263 32.109 31.823 0.038 0.000 0.917 405 V HN 0.374 nan 8.190 nan 0.000 0.484 406 R N 3.759 124.189 120.500 -0.116 0.000 2.716 406 R HA 0.858 5.286 4.340 0.147 0.000 0.271 406 R C -0.438 175.812 176.300 -0.084 0.000 1.028 406 R CA -0.528 55.462 56.100 -0.183 0.000 0.883 406 R CB 2.210 32.261 30.300 -0.415 0.000 1.250 406 R HN 0.926 nan 8.270 nan 0.000 0.465 407 G N 0.632 109.348 108.800 -0.140 0.000 2.325 407 G HA2 0.382 4.430 3.960 0.147 0.000 0.297 407 G HA3 0.382 4.430 3.960 0.147 0.000 0.297 407 G C -1.985 172.974 174.900 0.098 0.000 1.448 407 G CA -1.032 44.108 45.100 0.067 0.000 0.838 407 G HN 0.616 nan 8.290 nan 0.000 0.579 408 R N 0.011 120.647 120.500 0.226 0.000 2.533 408 R HA 0.582 5.010 4.340 0.147 0.000 0.288 408 R C 0.862 177.236 176.300 0.123 0.000 1.039 408 R CA 0.839 57.008 56.100 0.116 0.000 0.909 408 R CB 1.378 31.719 30.300 0.069 0.000 1.195 408 R HN 2.409 nan 8.270 nan 0.000 0.438 409 G N 1.570 110.417 108.800 0.078 0.000 2.596 409 G HA2 -0.427 3.621 3.960 0.147 0.000 0.295 409 G HA3 -0.427 3.621 3.960 0.147 0.000 0.295 409 G C 0.664 175.606 174.900 0.069 0.000 1.240 409 G CA 0.607 45.757 45.100 0.083 0.000 0.985 409 G HN 0.767 nan 8.290 nan 0.000 0.555 410 T N -2.309 112.276 114.554 0.051 0.000 3.129 410 T HA 0.378 4.816 4.350 0.147 0.000 0.251 410 T C 1.076 175.764 174.700 -0.020 0.000 1.117 410 T CA 0.974 63.044 62.100 -0.051 0.000 1.034 410 T CB -0.014 68.756 68.868 -0.163 0.000 0.968 410 T HN 0.660 nan 8.240 nan 0.000 0.526 411 F N 2.745 122.672 119.950 -0.038 0.000 2.661 411 F HA 0.409 5.024 4.527 0.146 0.000 0.356 411 F C -0.119 175.732 175.800 0.085 0.000 1.244 411 F CA -0.965 57.041 58.000 0.009 0.000 1.290 411 F CB -0.712 38.299 39.000 0.019 0.000 1.677 411 F HN 0.249 nan 8.300 nan 0.000 0.649 412 C N 1.141 120.519 119.300 0.131 0.000 2.630 412 C HA 0.899 5.447 4.460 0.147 0.000 0.346 412 C C -0.157 174.979 174.990 0.244 0.000 1.245 412 C CA -0.464 58.652 59.018 0.163 0.000 1.804 412 C CB 1.505 29.232 27.740 -0.022 0.000 2.279 412 C HN 0.739 nan 8.230 nan 0.000 0.498 413 S N 0.159 116.003 115.700 0.240 0.000 2.636 413 S HA 0.862 5.421 4.470 0.147 0.000 0.266 413 S C -1.238 173.490 174.600 0.213 0.000 1.147 413 S CA -0.722 57.570 58.200 0.154 0.000 0.815 413 S CB 1.116 64.329 63.200 0.021 0.000 1.119 413 S HN 1.426 nan 8.310 nan 0.000 0.470 414 F N -1.090 118.893 119.950 0.056 0.000 2.713 414 F HA 0.851 5.418 4.527 0.067 0.000 0.311 414 F C -1.667 174.140 175.800 0.011 0.000 1.141 414 F CA -0.944 57.067 58.000 0.019 0.000 0.939 414 F CB 0.353 39.399 39.000 0.077 0.000 1.325 414 F HN 0.467 nan 8.300 nan 0.000 0.453 415 D N 0.761 121.306 120.400 0.242 0.000 2.229 415 D HA 0.556 5.284 4.640 0.147 0.000 0.249 415 D C -0.181 176.294 176.300 0.291 0.000 1.027 415 D CA -0.032 54.057 54.000 0.148 0.000 0.923 415 D CB 1.988 42.846 40.800 0.097 0.000 1.174 415 D HN 0.849 nan 8.370 nan 0.000 0.443 416 T N -2.604 112.061 114.554 0.185 0.000 2.926 416 T HA 0.503 4.941 4.350 0.147 0.000 0.289 416 T C -2.166 172.627 174.700 0.155 0.000 1.054 416 T CA -1.942 60.288 62.100 0.217 0.000 1.015 416 T CB 1.926 70.906 68.868 0.187 0.000 1.167 416 T HN -0.088 nan 8.240 nan 0.000 0.526 417 P HA 0.086 nan 4.420 nan 0.000 0.218 417 P C -0.260 177.103 177.300 0.105 0.000 1.149 417 P CA 1.292 64.476 63.100 0.139 0.000 0.817 417 P CB -0.080 31.723 31.700 0.172 0.000 0.785 418 D N -4.314 116.147 120.400 0.101 0.000 2.671 418 D HA 0.060 4.788 4.640 0.147 0.000 0.273 418 D C 0.563 176.895 176.300 0.053 0.000 1.264 418 D CA -0.831 53.211 54.000 0.070 0.000 0.788 418 D CB 0.104 40.947 40.800 0.072 0.000 1.324 418 D HN -0.186 nan 8.370 nan 0.000 0.424 419 E N -0.069 120.150 120.200 0.032 0.000 2.085 419 E HA -0.272 4.166 4.350 0.147 0.000 0.194 419 E C 1.549 178.158 176.600 0.016 0.000 0.994 419 E CA 1.868 58.274 56.400 0.011 0.000 0.801 419 E CB 0.005 29.707 29.700 0.003 0.000 0.743 419 E HN 0.390 nan 8.360 nan 0.000 0.453 420 S N 0.065 115.786 115.700 0.036 0.000 2.368 420 S HA -0.147 4.411 4.470 0.147 0.000 0.225 420 S C 2.022 176.664 174.600 0.070 0.000 1.030 420 S CA 1.274 59.502 58.200 0.046 0.000 0.999 420 S CB -0.315 62.918 63.200 0.055 0.000 0.844 420 S HN 0.344 nan 8.310 nan 0.000 0.459 421 I N 1.479 122.107 120.570 0.098 0.000 2.252 421 I HA -0.108 4.150 4.170 0.147 0.000 0.245 421 I C 2.975 179.106 176.117 0.023 0.000 1.102 421 I CA 1.103 62.474 61.300 0.118 0.000 1.385 421 I CB -0.997 37.098 38.000 0.159 0.000 1.064 421 I HN 0.385 nan 8.210 nan 0.000 0.414 422 R N 1.805 122.314 120.500 0.015 0.000 2.094 422 R HA -0.207 4.221 4.340 0.147 0.000 0.239 422 R C 1.846 178.112 176.300 -0.057 0.000 1.137 422 R CA 1.976 58.056 56.100 -0.032 0.000 0.943 422 R CB -0.578 29.690 30.300 -0.053 0.000 0.850 422 R HN 0.399 nan 8.270 nan 0.000 0.433 423 N N 0.466 119.141 118.700 -0.043 0.000 2.188 423 N HA -0.135 4.693 4.740 0.147 0.000 0.184 423 N C 1.769 177.259 175.510 -0.032 0.000 1.018 423 N CA 1.082 54.098 53.050 -0.056 0.000 0.858 423 N CB -0.330 38.132 38.487 -0.042 0.000 0.989 423 N HN 0.092 nan 8.380 nan 0.000 0.426 424 K N 0.994 121.401 120.400 0.012 0.000 2.057 424 K HA 0.110 4.519 4.320 0.147 0.000 0.206 424 K C 2.269 178.880 176.600 0.018 0.000 1.050 424 K CA 0.403 56.727 56.287 0.060 0.000 0.935 424 K CB -0.618 31.995 32.500 0.189 0.000 0.715 424 K HN 0.223 nan 8.250 nan 0.000 0.439 425 L N -0.059 121.122 121.223 -0.070 0.000 2.093 425 L HA -0.037 4.391 4.340 0.147 0.000 0.208 425 L C 2.512 179.416 176.870 0.056 0.000 1.085 425 L CA 1.471 56.262 54.840 -0.081 0.000 0.755 425 L CB -0.401 41.627 42.059 -0.052 0.000 0.904 425 L HN 0.238 nan 8.230 nan 0.000 0.435 426 I N -0.963 119.598 120.570 -0.014 0.000 2.226 426 I HA -0.317 3.941 4.170 0.147 0.000 0.245 426 I C 2.845 178.936 176.117 -0.042 0.000 1.100 426 I CA 1.426 62.686 61.300 -0.066 0.000 1.374 426 I CB -0.227 37.672 38.000 -0.167 0.000 1.057 426 I HN 0.235 nan 8.210 nan 0.000 0.413 427 S N 0.990 116.667 115.700 -0.040 0.000 2.368 427 S HA -0.143 4.415 4.470 0.147 0.000 0.225 427 S C 2.058 176.660 174.600 0.004 0.000 1.030 427 S CA 1.106 59.289 58.200 -0.028 0.000 0.999 427 S CB -0.094 63.093 63.200 -0.021 0.000 0.844 427 S HN 0.226 nan 8.310 nan 0.000 0.459 428 I N 2.214 122.800 120.570 0.027 0.000 2.202 428 I HA -0.078 4.180 4.170 0.147 0.000 0.242 428 I C 2.938 179.090 176.117 0.058 0.000 1.091 428 I CA 1.361 62.683 61.300 0.037 0.000 1.368 428 I CB -2.042 35.978 38.000 0.033 0.000 1.058 428 I HN 0.378 nan 8.210 nan 0.000 0.410 429 A N 0.794 123.682 122.820 0.112 0.000 1.908 429 A HA -0.257 4.151 4.320 0.147 0.000 0.218 429 A C 2.568 180.217 177.584 0.109 0.000 1.181 429 A CA 1.881 54.028 52.037 0.183 0.000 0.627 429 A CB -0.741 18.424 19.000 0.275 0.000 0.818 429 A HN 0.344 nan 8.150 nan 0.000 0.445 430 R N -0.420 120.111 120.500 0.051 0.000 2.073 430 R HA -0.153 4.275 4.340 0.147 0.000 0.234 430 R C 1.565 177.858 176.300 -0.010 0.000 1.134 430 R CA 1.696 57.806 56.100 0.017 0.000 0.952 430 R CB -0.336 29.961 30.300 -0.005 0.000 0.850 430 R HN 0.521 nan 8.270 nan 0.000 0.433 431 N N 0.648 119.342 118.700 -0.009 0.000 2.381 431 N HA -0.106 4.722 4.740 0.147 0.000 0.182 431 N C 0.931 176.441 175.510 -0.001 0.000 1.025 431 N CA 0.915 53.953 53.050 -0.020 0.000 0.888 431 N CB 0.065 38.543 38.487 -0.015 0.000 0.965 431 N HN 0.142 nan 8.380 nan 0.000 0.438 432 K N -0.377 120.041 120.400 0.030 0.000 2.404 432 K HA 0.184 4.592 4.320 0.147 0.000 0.194 432 K C 0.746 177.390 176.600 0.074 0.000 1.023 432 K CA 0.178 56.494 56.287 0.049 0.000 1.094 432 K CB 0.561 33.101 32.500 0.066 0.000 0.841 432 K HN 0.241 nan 8.250 nan 0.000 0.523 433 G N 0.629 109.469 108.800 0.068 0.000 2.154 433 G HA2 -0.188 3.860 3.960 0.147 0.000 0.186 433 G HA3 -0.188 3.860 3.960 0.147 0.000 0.186 433 G C -0.240 174.746 174.900 0.144 0.000 1.000 433 G CA -0.179 44.977 45.100 0.094 0.000 0.664 433 G HN 0.059 nan 8.290 nan 0.000 0.513 434 V N 1.784 121.785 119.914 0.145 0.000 2.482 434 V HA 0.551 4.759 4.120 0.147 0.000 0.295 434 V C 0.451 176.600 176.094 0.093 0.000 1.026 434 V CA -0.818 61.582 62.300 0.167 0.000 0.856 434 V CB 1.752 33.761 31.823 0.311 0.000 1.001 434 V HN 0.306 nan 8.190 nan 0.000 0.424 435 M N 5.944 125.586 119.600 0.070 0.000 2.220 435 M HA 0.440 5.008 4.480 0.147 0.000 0.343 435 M C -0.823 175.425 176.300 -0.086 0.000 1.470 435 M CA 0.287 55.615 55.300 0.047 0.000 1.161 435 M CB 0.343 33.031 32.600 0.145 0.000 1.737 435 M HN 0.508 nan 8.290 nan 0.000 0.464 436 L N 2.108 123.208 121.223 -0.205 0.000 2.319 436 L HA 0.820 5.248 4.340 0.147 0.000 0.267 436 L C 0.595 177.128 176.870 -0.562 0.000 1.011 436 L CA -0.894 53.689 54.840 -0.428 0.000 0.818 436 L CB 2.099 43.858 42.059 -0.501 0.000 1.316 436 L HN 0.649 nan 8.230 nan 0.000 0.432 437 G N -0.447 107.942 108.800 -0.686 0.000 2.454 437 G HA2 0.652 4.701 3.960 0.147 0.000 0.329 437 G HA3 0.652 4.701 3.960 0.147 0.000 0.329 437 G C -0.750 173.803 174.900 -0.577 0.000 1.177 437 G CA -0.483 44.065 45.100 -0.921 0.000 0.951 437 G HN 0.730 nan 8.290 nan 0.000 0.485 438 G N -1.620 106.904 108.800 -0.460 0.000 2.489 438 G HA2 0.664 4.712 3.960 0.147 0.000 0.327 438 G HA3 0.664 4.712 3.960 0.147 0.000 0.327 438 G C -0.427 174.344 174.900 -0.214 0.000 1.189 438 G CA -0.151 44.758 45.100 -0.319 0.000 0.962 438 G HN 1.564 nan 8.290 nan 0.000 0.486 439 C N -1.356 117.837 119.300 -0.178 0.000 3.285 439 C HA 0.980 5.528 4.460 0.147 0.000 0.325 439 C C 0.966 175.902 174.990 -0.090 0.000 1.304 439 C CA 0.081 59.029 59.018 -0.116 0.000 1.319 439 C CB 1.099 28.775 27.740 -0.107 0.000 1.640 439 C HN 2.591 nan 8.230 nan 0.000 0.477 440 G N 1.948 110.714 108.800 -0.056 0.000 2.601 440 G HA2 -0.187 3.861 3.960 0.147 0.000 0.261 440 G HA3 -0.187 3.861 3.960 0.147 0.000 0.261 440 G C -0.161 174.712 174.900 -0.044 0.000 1.289 440 G CA 1.018 46.096 45.100 -0.036 0.000 0.920 440 G HN 1.027 nan 8.290 nan 0.000 0.571 441 D N 0.555 120.939 120.400 -0.027 0.000 2.183 441 D HA 0.135 4.863 4.640 0.147 0.000 0.205 441 D C 1.841 178.123 176.300 -0.029 0.000 0.962 441 D CA 1.639 55.625 54.000 -0.025 0.000 0.849 441 D CB 0.022 40.819 40.800 -0.005 0.000 0.978 441 D HN 0.722 nan 8.370 nan 0.000 0.488 442 K N -0.762 119.620 120.400 -0.030 0.000 2.684 442 K HA 0.326 4.734 4.320 0.147 0.000 0.189 442 K C -0.515 176.047 176.600 -0.064 0.000 1.154 442 K CA -0.327 55.943 56.287 -0.029 0.000 1.109 442 K CB 0.806 33.314 32.500 0.014 0.000 0.826 442 K HN -0.177 nan 8.250 nan 0.000 0.501 443 S N 1.488 117.121 115.700 -0.112 0.000 2.578 443 S HA 0.515 5.073 4.470 0.147 0.000 0.283 443 S C -0.111 174.283 174.600 -0.343 0.000 1.195 443 S CA -0.652 57.428 58.200 -0.200 0.000 1.050 443 S CB 1.177 64.289 63.200 -0.146 0.000 1.012 443 S HN 0.220 nan 8.310 nan 0.000 0.511 444 I N 3.177 123.375 120.570 -0.620 0.000 2.412 444 I HA 0.487 4.745 4.170 0.147 0.000 0.296 444 I C 0.346 176.001 176.117 -0.770 0.000 0.987 444 I CA -0.637 60.191 61.300 -0.786 0.000 1.180 444 I CB 1.185 38.522 38.000 -1.104 0.000 1.340 444 I HN 0.578 nan 8.210 nan 0.000 0.455 445 R N 4.969 125.072 120.500 -0.661 0.000 2.892 445 R HA 0.644 5.072 4.340 0.147 0.000 0.265 445 R C -2.017 173.848 176.300 -0.725 0.000 1.025 445 R CA -0.599 55.203 56.100 -0.496 0.000 0.982 445 R CB 1.758 31.869 30.300 -0.314 0.000 1.185 445 R HN 0.271 nan 8.270 nan 0.000 0.484 446 F N 0.714 120.449 119.950 -0.359 0.000 2.493 446 F HA 0.517 5.128 4.527 0.140 0.000 0.329 446 F C 0.293 175.826 175.800 -0.445 0.000 1.126 446 F CA -0.917 56.841 58.000 -0.403 0.000 0.937 446 F CB 1.961 40.701 39.000 -0.435 0.000 1.146 446 F HN 0.293 nan 8.300 nan 0.000 0.442 447 R N 2.808 123.154 120.500 -0.257 0.000 2.653 447 R HA 0.304 4.732 4.340 0.147 0.000 0.269 447 R C -3.036 173.081 176.300 -0.305 0.000 1.603 447 R CA -1.903 53.999 56.100 -0.330 0.000 1.671 447 R CB 0.626 30.706 30.300 -0.368 0.000 1.300 447 R HN 0.276 nan 8.270 nan 0.000 0.668 448 P HA 0.054 nan 4.420 nan 0.000 0.274 448 P C 0.523 177.661 177.300 -0.270 0.000 1.231 448 P CA -0.019 62.825 63.100 -0.426 0.000 0.790 448 P CB 0.613 31.722 31.700 -0.984 0.000 0.951 449 T N -0.834 113.602 114.554 -0.198 0.000 2.726 449 T HA 0.136 4.574 4.350 0.147 0.000 0.294 449 T C 1.296 175.949 174.700 -0.078 0.000 1.013 449 T CA -0.380 61.624 62.100 -0.159 0.000 0.996 449 T CB -0.161 68.597 68.868 -0.183 0.000 1.016 449 T HN 0.196 nan 8.240 nan 0.000 0.529 450 L N 0.946 122.125 121.223 -0.073 0.000 2.610 450 L HA 0.093 4.521 4.340 0.147 0.000 0.232 450 L C 1.934 178.823 176.870 0.031 0.000 1.149 450 L CA 0.107 54.930 54.840 -0.028 0.000 0.872 450 L CB -0.341 41.676 42.059 -0.071 0.000 0.992 450 L HN 0.732 nan 8.230 nan 0.000 0.447 451 V N -4.246 115.691 119.914 0.037 0.000 3.331 451 V HA 0.135 4.343 4.120 0.147 0.000 0.332 451 V C 0.283 176.417 176.094 0.067 0.000 1.341 451 V CA -0.536 61.808 62.300 0.072 0.000 1.218 451 V CB -1.040 30.838 31.823 0.092 0.000 1.152 451 V HN 0.124 nan 8.190 nan 0.000 0.445 452 F N 3.210 123.100 119.950 -0.100 0.000 2.424 452 F HA 0.699 5.315 4.527 0.149 0.000 0.356 452 F C 0.512 176.318 175.800 0.010 0.000 1.110 452 F CA -0.623 57.300 58.000 -0.128 0.000 1.161 452 F CB 0.457 39.360 39.000 -0.162 0.000 1.115 452 F HN 0.076 nan 8.300 nan 0.000 0.507 453 R N 3.895 124.164 120.500 -0.385 0.000 2.856 453 R HA 0.204 4.632 4.340 0.147 0.000 0.258 453 R C 0.799 176.656 176.300 -0.738 0.000 1.066 453 R CA -0.268 55.577 56.100 -0.425 0.000 1.045 453 R CB 0.548 30.638 30.300 -0.350 0.000 1.178 453 R HN 0.732 nan 8.270 nan 0.000 0.499 454 D N 0.314 120.472 120.400 -0.404 0.000 2.133 454 D HA -0.248 4.480 4.640 0.147 0.000 0.195 454 D C 1.469 177.579 176.300 -0.318 0.000 0.997 454 D CA 1.880 55.661 54.000 -0.365 0.000 0.840 454 D CB -0.618 40.089 40.800 -0.156 0.000 0.947 454 D HN 0.740 nan 8.370 nan 0.000 0.452 455 H N -0.391 118.568 119.070 -0.184 0.000 2.457 455 H HA -0.051 4.593 4.556 0.148 0.000 0.294 455 H C 1.385 176.603 175.328 -0.182 0.000 1.064 455 H CA 1.466 57.443 56.048 -0.119 0.000 1.330 455 H CB -0.903 28.772 29.762 -0.145 0.000 1.395 455 H HN 0.354 nan 8.280 nan 0.000 0.541 456 H N 1.267 120.012 119.070 -0.542 0.000 2.357 456 H HA 0.105 4.749 4.556 0.146 0.000 0.301 456 H C 2.605 177.855 175.328 -0.130 0.000 1.082 456 H CA 1.404 57.260 56.048 -0.320 0.000 1.342 456 H CB 0.079 29.507 29.762 -0.557 0.000 1.389 456 H HN 0.526 nan 8.280 nan 0.000 0.511 457 A N 0.875 123.532 122.820 -0.271 0.000 1.908 457 A HA -0.240 4.168 4.320 0.147 0.000 0.218 457 A C 1.795 179.418 177.584 0.065 0.000 1.181 457 A CA 1.778 53.839 52.037 0.041 0.000 0.627 457 A CB -0.488 18.428 19.000 -0.139 0.000 0.818 457 A HN 0.464 nan 8.150 nan 0.000 0.445 458 H N -0.779 118.337 119.070 0.077 0.000 2.357 458 H HA -0.016 4.628 4.556 0.147 0.000 0.301 458 H C 2.152 177.544 175.328 0.106 0.000 1.082 458 H CA 1.439 57.534 56.048 0.079 0.000 1.342 458 H CB -0.548 29.243 29.762 0.050 0.000 1.389 458 H HN 0.426 nan 8.280 nan 0.000 0.511 459 L N 0.099 121.477 121.223 0.258 0.000 2.013 459 L HA -0.250 4.178 4.340 0.147 0.000 0.212 459 L C 2.544 179.567 176.870 0.254 0.000 1.073 459 L CA 1.558 56.544 54.840 0.245 0.000 0.753 459 L CB -0.371 41.861 42.059 0.288 0.000 0.890 459 L HN 0.151 nan 8.230 nan 0.000 0.432 460 F N -0.201 119.869 119.950 0.200 0.000 2.146 460 F HA -0.202 4.406 4.527 0.135 0.000 0.298 460 F C 2.026 177.955 175.800 0.214 0.000 1.096 460 F CA 1.495 59.622 58.000 0.211 0.000 1.275 460 F CB -0.311 38.828 39.000 0.232 0.000 1.008 460 F HN -0.079 nan 8.300 nan 0.000 0.480 461 L N 0.403 121.519 121.223 -0.180 0.000 2.093 461 L HA -0.230 4.198 4.340 0.147 0.000 0.208 461 L C 2.265 179.045 176.870 -0.149 0.000 1.085 461 L CA 1.185 55.862 54.840 -0.271 0.000 0.755 461 L CB -0.817 41.261 42.059 0.031 0.000 0.904 461 L HN 0.174 nan 8.230 nan 0.000 0.435 462 N N 0.227 118.913 118.700 -0.024 0.000 2.142 462 N HA -0.134 4.694 4.740 0.147 0.000 0.186 462 N C 1.889 177.382 175.510 -0.028 0.000 1.023 462 N CA 1.341 54.392 53.050 0.002 0.000 0.852 462 N CB -0.207 38.307 38.487 0.046 0.000 0.998 462 N HN 0.297 nan 8.380 nan 0.000 0.424 463 I N 0.019 120.574 120.570 -0.025 0.000 2.113 463 I HA -0.258 4.000 4.170 0.147 0.000 0.238 463 I C 2.012 178.104 176.117 -0.043 0.000 1.070 463 I CA 0.974 62.273 61.300 -0.001 0.000 1.332 463 I CB -0.243 37.806 38.000 0.081 0.000 1.044 463 I HN -0.045 nan 8.210 nan 0.000 0.402 464 F N 0.949 120.693 119.950 -0.344 0.000 2.202 464 F HA -0.265 4.332 4.527 0.118 0.000 0.301 464 F C 2.864 178.500 175.800 -0.273 0.000 1.082 464 F CA 1.654 59.447 58.000 -0.346 0.000 1.313 464 F CB -0.444 38.179 39.000 -0.630 0.000 1.024 464 F HN 0.029 nan 8.300 nan 0.000 0.495 465 S N -0.225 115.370 115.700 -0.176 0.000 2.368 465 S HA -0.203 4.356 4.470 0.147 0.000 0.225 465 S C 1.917 176.403 174.600 -0.190 0.000 1.030 465 S CA 1.840 59.943 58.200 -0.162 0.000 0.999 465 S CB -0.510 62.674 63.200 -0.027 0.000 0.844 465 S HN 0.402 nan 8.310 nan 0.000 0.459 466 D N 1.101 121.422 120.400 -0.132 0.000 2.144 466 D HA -0.019 4.709 4.640 0.147 0.000 0.199 466 D C 1.884 178.085 176.300 -0.165 0.000 0.984 466 D CA 1.017 54.956 54.000 -0.101 0.000 0.834 466 D CB -0.391 40.378 40.800 -0.052 0.000 0.955 466 D HN 0.471 nan 8.370 nan 0.000 0.465 467 I N 0.448 120.865 120.570 -0.256 0.000 2.179 467 I HA -0.253 4.005 4.170 0.147 0.000 0.242 467 I C 2.334 178.199 176.117 -0.419 0.000 1.088 467 I CA 0.773 61.884 61.300 -0.315 0.000 1.357 467 I CB -0.116 37.635 38.000 -0.416 0.000 1.051 467 I HN -0.014 nan 8.210 nan 0.000 0.409 468 L N 0.267 121.085 121.223 -0.675 0.000 2.131 468 L HA -0.189 4.239 4.340 0.147 0.000 0.210 468 L C 2.798 179.395 176.870 -0.455 0.000 1.092 468 L CA 1.144 55.505 54.840 -0.799 0.000 0.759 468 L CB -0.733 40.576 42.059 -1.251 0.000 0.903 468 L HN 0.245 nan 8.230 nan 0.000 0.435 469 A N 0.895 123.558 122.820 -0.261 0.000 1.902 469 A HA -0.223 4.185 4.320 0.147 0.000 0.217 469 A C 1.461 179.080 177.584 0.059 0.000 1.181 469 A CA 2.017 54.071 52.037 0.029 0.000 0.623 469 A CB -0.525 18.508 19.000 0.054 0.000 0.818 469 A HN 0.607 nan 8.150 nan 0.000 0.443 470 D N -2.510 117.891 120.400 0.001 0.000 2.559 470 D HA 0.294 5.022 4.640 0.147 0.000 0.234 470 D C 0.079 176.385 176.300 0.009 0.000 1.226 470 D CA -0.628 53.381 54.000 0.015 0.000 0.830 470 D CB -0.402 40.397 40.800 -0.002 0.000 1.028 470 D HN 0.235 nan 8.370 nan 0.000 0.492 471 F N 0.000 119.849 119.950 -0.169 0.000 2.286 471 F HA 0.000 4.624 4.527 0.162 0.000 0.279 471 F CA 0.000 57.854 58.000 -0.243 0.000 1.383 471 F CB 0.000 38.677 39.000 -0.539 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574