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 1ohw_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 0.000 175.808 175.800 0.014 0.000 0.967 11 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 11 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 12 D N 1.168 121.579 120.400 0.018 0.000 2.663 12 D HA 0.516 5.251 4.640 0.158 0.000 0.233 12 D C -1.099 175.234 176.300 0.054 0.000 1.240 12 D CA -0.205 53.886 54.000 0.152 0.000 0.774 12 D CB 2.074 43.065 40.800 0.320 0.000 1.443 12 D HN 0.477 nan 8.370 nan 0.000 0.441 13 Y N 0.203 120.572 120.300 0.115 0.000 2.295 13 Y HA 0.357 5.001 4.550 0.158 0.000 0.331 13 Y C 1.991 177.824 175.900 -0.111 0.000 1.311 13 Y CA 0.818 58.836 58.100 -0.136 0.000 1.430 13 Y CB 0.654 38.834 38.460 -0.465 0.000 1.339 13 Y HN 0.542 nan 8.280 nan 0.000 0.552 14 D N -0.275 120.157 120.400 0.053 0.000 2.348 14 D HA 0.414 5.149 4.640 0.158 0.000 0.211 14 D C 0.766 177.100 176.300 0.057 0.000 0.998 14 D CA 1.019 55.052 54.000 0.055 0.000 0.873 14 D CB -0.090 40.728 40.800 0.030 0.000 0.925 14 D HN 0.853 nan 8.370 nan 0.000 0.524 15 G N -0.837 107.895 108.800 -0.114 0.000 2.313 15 G HA2 0.452 4.507 3.960 0.158 0.000 0.296 15 G HA3 0.452 4.507 3.960 0.158 0.000 0.296 15 G C -3.263 171.544 174.900 -0.155 0.000 1.356 15 G CA -0.208 44.903 45.100 0.018 0.000 0.833 15 G HN 0.090 nan 8.290 nan 0.000 0.552 16 P HA 0.586 nan 4.420 nan 0.000 0.276 16 P C -0.280 177.008 177.300 -0.020 0.000 1.244 16 P CA -0.129 63.025 63.100 0.091 0.000 0.801 16 P CB 1.285 33.110 31.700 0.208 0.000 1.006 17 L N 2.467 123.652 121.223 -0.063 0.000 2.541 17 L HA 0.603 5.037 4.340 0.158 0.000 0.266 17 L C -0.471 176.358 176.870 -0.068 0.000 0.966 17 L CA -0.883 53.914 54.840 -0.071 0.000 0.871 17 L CB 1.408 43.399 42.059 -0.113 0.000 1.232 17 L HN 0.217 nan 8.230 nan 0.000 0.408 18 M N 1.888 121.461 119.600 -0.045 0.000 2.300 18 M HA 0.542 5.117 4.480 0.158 0.000 0.348 18 M C 0.708 176.978 176.300 -0.050 0.000 1.151 18 M CA -0.317 54.951 55.300 -0.053 0.000 1.046 18 M CB 1.392 33.970 32.600 -0.037 0.000 1.647 18 M HN 0.742 nan 8.290 nan 0.000 0.451 19 K N 0.478 120.842 120.400 -0.059 0.000 2.387 19 K HA 0.139 4.553 4.320 0.158 0.000 0.197 19 K C 0.567 177.139 176.600 -0.046 0.000 1.127 19 K CA 0.574 56.831 56.287 -0.049 0.000 0.950 19 K CB 0.824 33.293 32.500 -0.052 0.000 1.017 19 K HN 0.856 nan 8.250 nan 0.000 0.519 20 T N -0.274 114.246 114.554 -0.056 0.000 2.865 20 T HA 0.168 4.613 4.350 0.158 0.000 0.294 20 T C -0.656 174.010 174.700 -0.057 0.000 1.119 20 T CA -1.119 60.950 62.100 -0.050 0.000 1.007 20 T CB 2.026 70.865 68.868 -0.050 0.000 1.225 20 T HN 0.071 nan 8.240 nan 0.000 0.515 21 E N 1.014 121.188 120.200 -0.043 0.000 2.492 21 E HA 0.157 4.601 4.350 0.158 0.000 0.266 21 E C -0.893 175.671 176.600 -0.060 0.000 1.047 21 E CA -0.268 56.107 56.400 -0.041 0.000 0.968 21 E CB 0.259 29.945 29.700 -0.024 0.000 0.960 21 E HN 0.495 nan 8.360 nan 0.000 0.452 22 V N 3.992 123.866 119.914 -0.067 0.000 2.487 22 V HA 0.328 4.543 4.120 0.158 0.000 0.298 22 V C -2.005 174.088 176.094 -0.001 0.000 1.028 22 V CA -1.724 60.521 62.300 -0.092 0.000 0.860 22 V CB 1.511 33.199 31.823 -0.224 0.000 0.991 22 V HN 0.746 nan 8.190 nan 0.000 0.427 23 P HA 0.289 nan 4.420 nan 0.000 0.275 23 P C 0.164 177.477 177.300 0.021 0.000 1.227 23 P CA 0.201 63.346 63.100 0.074 0.000 0.781 23 P CB 1.329 33.131 31.700 0.169 0.000 0.906 24 G N 2.709 111.505 108.800 -0.006 0.000 2.543 24 G HA2 0.324 4.378 3.960 0.158 0.000 0.290 24 G HA3 0.324 4.378 3.960 0.158 0.000 0.290 24 G C -1.702 173.197 174.900 -0.001 0.000 1.310 24 G CA -1.269 43.821 45.100 -0.016 0.000 1.025 24 G HN 0.229 nan 8.290 nan 0.000 0.502 25 P HA -0.130 nan 4.420 nan 0.000 0.215 25 P C 2.343 179.629 177.300 -0.024 0.000 1.157 25 P CA 2.642 65.733 63.100 -0.015 0.000 0.874 25 P CB 0.008 31.696 31.700 -0.020 0.000 0.790 26 R N -0.100 120.382 120.500 -0.029 0.000 2.092 26 R HA -0.042 4.393 4.340 0.158 0.000 0.231 26 R C 2.436 178.694 176.300 -0.069 0.000 1.119 26 R CA 2.162 58.232 56.100 -0.051 0.000 0.970 26 R CB -2.085 28.189 30.300 -0.043 0.000 0.864 26 R HN 0.195 nan 8.270 nan 0.000 0.440 27 S N 0.118 115.818 115.700 0.000 0.000 2.368 27 S HA -0.121 4.444 4.470 0.158 0.000 0.225 27 S C 2.187 176.810 174.600 0.038 0.000 1.030 27 S CA 1.334 59.580 58.200 0.077 0.000 0.999 27 S CB -0.223 63.109 63.200 0.219 0.000 0.844 27 S HN 0.639 nan 8.310 nan 0.000 0.459 28 R N 0.834 121.353 120.500 0.031 0.000 2.092 28 R HA -0.004 4.430 4.340 0.158 0.000 0.231 28 R C 2.331 178.621 176.300 -0.018 0.000 1.119 28 R CA 0.884 57.002 56.100 0.030 0.000 0.970 28 R CB -0.202 30.112 30.300 0.024 0.000 0.864 28 R HN 0.343 nan 8.270 nan 0.000 0.440 29 E N 1.119 121.282 120.200 -0.061 0.000 2.072 29 E HA -0.138 4.307 4.350 0.158 0.000 0.191 29 E C 2.022 178.524 176.600 -0.163 0.000 0.985 29 E CA 1.068 57.414 56.400 -0.089 0.000 0.801 29 E CB 0.030 29.678 29.700 -0.087 0.000 0.750 29 E HN 0.298 nan 8.360 nan 0.000 0.452 30 L N -0.133 120.895 121.223 -0.324 0.000 2.141 30 L HA -0.120 4.315 4.340 0.158 0.000 0.209 30 L C 2.670 179.289 176.870 -0.419 0.000 1.094 30 L CA 0.666 55.126 54.840 -0.634 0.000 0.763 30 L CB -0.266 40.914 42.059 -1.465 0.000 0.908 30 L HN 0.142 nan 8.230 nan 0.000 0.437 31 M N -0.739 118.795 119.600 -0.111 0.000 2.175 31 M HA -0.204 4.371 4.480 0.158 0.000 0.264 31 M C 2.628 178.982 176.300 0.091 0.000 1.063 31 M CA 1.540 56.952 55.300 0.186 0.000 1.119 31 M CB -0.251 32.479 32.600 0.216 0.000 1.377 31 M HN 0.027 nan 8.290 nan 0.000 0.415 32 K N 0.252 120.665 120.400 0.022 0.000 2.057 32 K HA -0.127 4.288 4.320 0.158 0.000 0.206 32 K C 1.700 178.307 176.600 0.012 0.000 1.050 32 K CA 1.613 57.910 56.287 0.017 0.000 0.935 32 K CB -0.437 32.063 32.500 -0.002 0.000 0.715 32 K HN 0.575 nan 8.250 nan 0.000 0.439 33 Q N -0.299 119.491 119.800 -0.015 0.000 2.050 33 Q HA -0.087 4.348 4.340 0.158 0.000 0.202 33 Q C 2.215 178.235 176.000 0.034 0.000 0.980 33 Q CA 1.890 57.688 55.803 -0.008 0.000 0.840 33 Q CB -0.300 28.410 28.738 -0.046 0.000 0.898 33 Q HN 0.334 nan 8.270 nan 0.000 0.424 34 L N 1.079 122.348 121.223 0.076 0.000 2.141 34 L HA -0.122 4.313 4.340 0.158 0.000 0.209 34 L C 1.676 178.601 176.870 0.093 0.000 1.094 34 L CA 1.680 56.598 54.840 0.129 0.000 0.763 34 L CB -0.532 41.689 42.059 0.270 0.000 0.908 34 L HN 0.129 nan 8.230 nan 0.000 0.437 35 N N -0.574 118.175 118.700 0.081 0.000 2.364 35 N HA -0.157 4.677 4.740 0.158 0.000 0.183 35 N C 1.653 177.189 175.510 0.044 0.000 1.022 35 N CA 0.934 54.021 53.050 0.061 0.000 0.883 35 N CB -0.086 38.435 38.487 0.057 0.000 0.965 35 N HN 0.310 nan 8.380 nan 0.000 0.438 36 I N 0.050 120.643 120.570 0.038 0.000 2.286 36 I HA -0.199 4.065 4.170 0.158 0.000 0.248 36 I C 1.606 177.740 176.117 0.030 0.000 1.115 36 I CA 1.139 62.456 61.300 0.029 0.000 1.392 36 I CB -0.662 37.352 38.000 0.023 0.000 1.065 36 I HN 0.211 nan 8.210 nan 0.000 0.418 37 I N -0.747 119.845 120.570 0.037 0.000 3.265 37 I HA -0.043 4.222 4.170 0.158 0.000 0.282 37 I C 0.905 177.042 176.117 0.034 0.000 1.207 37 I CA 0.317 61.638 61.300 0.035 0.000 1.449 37 I CB 0.226 38.250 38.000 0.040 0.000 1.121 37 I HN 0.339 nan 8.210 nan 0.000 0.442 38 Q N -0.703 119.120 119.800 0.038 0.000 2.687 38 Q HA 0.254 4.689 4.340 0.158 0.000 0.295 38 Q C -0.991 175.032 176.000 0.037 0.000 0.920 38 Q CA -0.908 54.915 55.803 0.034 0.000 0.766 38 Q CB 0.772 29.530 28.738 0.032 0.000 1.467 38 Q HN -0.079 nan 8.270 nan 0.000 0.415 39 N N 0.055 118.774 118.700 0.032 0.000 2.438 39 N HA 0.170 5.004 4.740 0.158 0.000 0.267 39 N C -0.696 174.838 175.510 0.039 0.000 1.222 39 N CA 0.852 53.923 53.050 0.035 0.000 0.930 39 N CB 1.308 39.813 38.487 0.031 0.000 1.083 39 N HN 0.677 nan 8.380 nan 0.000 0.476 40 A N 3.715 126.565 122.820 0.050 0.000 2.564 40 A HA 0.154 4.569 4.320 0.158 0.000 0.279 40 A C 1.302 178.924 177.584 0.063 0.000 1.232 40 A CA -0.334 51.739 52.037 0.060 0.000 0.950 40 A CB 0.059 19.115 19.000 0.094 0.000 1.138 40 A HN 0.789 nan 8.150 nan 0.000 0.526 41 E N 0.199 120.431 120.200 0.053 0.000 2.204 41 E HA -0.143 4.301 4.350 0.158 0.000 0.195 41 E C 2.052 178.690 176.600 0.063 0.000 0.990 41 E CA 0.966 57.398 56.400 0.054 0.000 0.821 41 E CB -0.069 29.657 29.700 0.043 0.000 0.750 41 E HN 0.668 nan 8.360 nan 0.000 0.477 42 A N 1.123 123.980 122.820 0.061 0.000 2.066 42 A HA -0.032 4.383 4.320 0.158 0.000 0.218 42 A C 1.272 178.939 177.584 0.138 0.000 1.157 42 A CA 0.253 52.341 52.037 0.086 0.000 0.670 42 A CB -0.062 18.966 19.000 0.047 0.000 0.804 42 A HN 0.030 nan 8.150 nan 0.000 0.453 43 V N 1.688 121.649 119.914 0.078 0.000 2.493 43 V HA -0.025 4.189 4.120 0.158 0.000 0.292 43 V C 1.364 177.564 176.094 0.177 0.000 1.016 43 V CA 0.259 62.582 62.300 0.038 0.000 1.097 43 V CB -0.134 31.690 31.823 0.001 0.000 0.947 43 V HN 0.587 nan 8.190 nan 0.000 0.479 44 H N 5.378 124.367 119.070 -0.135 0.000 2.317 44 H HA 0.226 4.877 4.556 0.158 0.000 0.304 44 H C 0.246 175.644 175.328 0.116 0.000 1.067 44 H CA 1.526 57.533 56.048 -0.070 0.000 1.352 44 H CB -0.010 29.602 29.762 -0.250 0.000 1.398 44 H HN 0.687 nan 8.280 nan 0.000 0.510 45 F N -4.076 115.959 119.950 0.142 0.000 2.842 45 F HA 0.425 5.045 4.527 0.155 0.000 0.319 45 F C -1.565 174.270 175.800 0.058 0.000 1.159 45 F CA -1.913 56.170 58.000 0.138 0.000 0.902 45 F CB 0.581 39.644 39.000 0.106 0.000 1.311 45 F HN -0.288 nan 8.300 nan 0.000 0.453 46 F N 1.205 121.301 119.950 0.244 0.000 2.397 46 F HA 0.658 5.280 4.527 0.158 0.000 0.331 46 F C 0.149 176.026 175.800 0.127 0.000 1.090 46 F CA -0.627 57.440 58.000 0.111 0.000 1.065 46 F CB 1.485 40.528 39.000 0.072 0.000 1.184 46 F HN 0.650 nan 8.300 nan 0.000 0.499 47 C N 2.429 121.783 119.300 0.088 0.000 2.493 47 C HA 0.372 4.926 4.460 0.158 0.000 0.326 47 C C -0.011 174.840 174.990 -0.232 0.000 1.200 47 C CA -1.097 57.802 59.018 -0.199 0.000 1.739 47 C CB 1.513 28.784 27.740 -0.782 0.000 2.300 47 C HN 0.695 nan 8.230 nan 0.000 0.500 48 N N 0.744 119.297 118.700 -0.244 0.000 2.801 48 N HA 0.216 5.051 4.740 0.158 0.000 0.235 48 N C 0.179 175.563 175.510 -0.209 0.000 1.069 48 N CA -0.157 52.807 53.050 -0.143 0.000 0.946 48 N CB 0.020 38.470 38.487 -0.062 0.000 1.212 48 N HN 0.632 nan 8.380 nan 0.000 0.509 49 Y N 1.241 121.527 120.300 -0.022 0.000 2.352 49 Y HA -0.081 4.562 4.550 0.157 0.000 0.292 49 Y C 1.683 177.584 175.900 0.001 0.000 1.136 49 Y CA 0.865 58.932 58.100 -0.054 0.000 1.227 49 Y CB 0.244 38.683 38.460 -0.034 0.000 0.991 49 Y HN 0.451 nan 8.280 nan 0.000 0.545 50 E N -0.273 120.011 120.200 0.140 0.000 2.153 50 E HA -0.133 4.311 4.350 0.158 0.000 0.194 50 E C 2.017 178.675 176.600 0.097 0.000 0.988 50 E CA 1.400 57.863 56.400 0.105 0.000 0.811 50 E CB -0.138 29.607 29.700 0.075 0.000 0.746 50 E HN 0.251 nan 8.360 nan 0.000 0.466 51 E N -0.314 119.935 120.200 0.083 0.000 2.472 51 E HA 0.190 4.635 4.350 0.158 0.000 0.196 51 E C 0.156 176.872 176.600 0.193 0.000 1.033 51 E CA -0.032 56.441 56.400 0.122 0.000 0.886 51 E CB 0.665 30.417 29.700 0.086 0.000 0.944 51 E HN 0.142 nan 8.360 nan 0.000 0.492 52 S N 1.143 116.916 115.700 0.123 0.000 2.564 52 S HA 0.531 5.095 4.470 0.158 0.000 0.278 52 S C 0.138 174.929 174.600 0.319 0.000 1.333 52 S CA -0.227 58.063 58.200 0.151 0.000 1.048 52 S CB 0.937 64.028 63.200 -0.182 0.000 0.900 52 S HN 0.204 nan 8.310 nan 0.000 0.505 53 R N 0.260 121.042 120.500 0.469 0.000 2.535 53 R HA 0.516 4.950 4.340 0.158 0.000 0.274 53 R C 0.685 177.250 176.300 0.442 0.000 1.090 53 R CA 0.418 56.743 56.100 0.374 0.000 0.930 53 R CB 1.247 31.622 30.300 0.126 0.000 1.223 53 R HN 0.892 nan 8.270 nan 0.000 0.441 54 G N 2.771 111.755 108.800 0.308 0.000 2.629 54 G HA2 -0.457 3.598 3.960 0.158 0.000 0.313 54 G HA3 -0.457 3.598 3.960 0.158 0.000 0.313 54 G C 0.385 175.383 174.900 0.162 0.000 1.217 54 G CA 0.872 46.105 45.100 0.221 0.000 0.994 54 G HN 0.711 nan 8.290 nan 0.000 0.549 55 N N 0.214 118.950 118.700 0.060 0.000 2.461 55 N HA 0.267 5.101 4.740 0.158 0.000 0.188 55 N C -0.225 175.143 175.510 -0.236 0.000 1.134 55 N CA 0.392 53.317 53.050 -0.209 0.000 0.878 55 N CB 0.115 38.243 38.487 -0.598 0.000 0.972 55 N HN 0.444 nan 8.380 nan 0.000 0.456 56 Y N 0.537 121.036 120.300 0.331 0.000 2.334 56 Y HA 0.371 5.016 4.550 0.159 0.000 0.336 56 Y C -0.395 175.644 175.900 0.232 0.000 0.960 56 Y CA -1.198 57.067 58.100 0.275 0.000 1.164 56 Y CB 0.970 39.580 38.460 0.249 0.000 1.155 56 Y HN -0.085 nan 8.280 nan 0.000 0.478 57 L N 4.979 126.330 121.223 0.213 0.000 2.276 57 L HA 0.609 5.043 4.340 0.158 0.000 0.286 57 L C -0.920 175.922 176.870 -0.046 0.000 1.061 57 L CA -0.450 54.351 54.840 -0.064 0.000 0.807 57 L CB 0.784 42.847 42.059 0.006 0.000 1.177 57 L HN 0.405 nan 8.230 nan 0.000 0.429 58 V N 4.920 124.752 119.914 -0.136 0.000 2.427 58 V HA 0.418 4.632 4.120 0.158 0.000 0.286 58 V C -0.253 175.757 176.094 -0.140 0.000 1.034 58 V CA -0.725 61.498 62.300 -0.128 0.000 0.893 58 V CB 1.560 33.320 31.823 -0.105 0.000 0.982 58 V HN 0.907 nan 8.190 nan 0.000 0.452 59 D N 3.532 123.858 120.400 -0.123 0.000 2.478 59 D HA 0.220 4.955 4.640 0.158 0.000 0.263 59 D C 1.037 177.310 176.300 -0.044 0.000 1.153 59 D CA -0.288 53.673 54.000 -0.065 0.000 1.038 59 D CB 1.518 42.208 40.800 -0.184 0.000 1.120 59 D HN 0.323 nan 8.370 nan 0.000 0.564 60 V N -2.885 117.041 119.914 0.021 0.000 3.141 60 V HA 0.007 4.221 4.120 0.158 0.000 0.265 60 V C 0.671 176.756 176.094 -0.016 0.000 1.126 60 V CA 1.225 63.535 62.300 0.015 0.000 1.141 60 V CB -0.610 31.246 31.823 0.055 0.000 0.743 60 V HN 0.448 nan 8.190 nan 0.000 0.492 61 D N 0.840 121.218 120.400 -0.037 0.000 2.340 61 D HA 0.264 4.999 4.640 0.158 0.000 0.217 61 D C 1.768 178.030 176.300 -0.063 0.000 1.081 61 D CA 0.913 54.883 54.000 -0.049 0.000 0.842 61 D CB 0.781 41.546 40.800 -0.057 0.000 0.934 61 D HN 0.709 nan 8.370 nan 0.000 0.511 62 G N 1.565 110.324 108.800 -0.069 0.000 2.179 62 G HA2 -0.251 3.804 3.960 0.158 0.000 0.260 62 G HA3 -0.251 3.804 3.960 0.158 0.000 0.260 62 G C 0.301 175.138 174.900 -0.105 0.000 0.977 62 G CA -0.393 44.661 45.100 -0.076 0.000 0.641 62 G HN 0.214 nan 8.290 nan 0.000 0.533 63 N N 0.358 118.982 118.700 -0.126 0.000 2.513 63 N HA 0.343 5.177 4.740 0.158 0.000 0.268 63 N C 0.280 175.698 175.510 -0.154 0.000 1.180 63 N CA 0.173 53.135 53.050 -0.146 0.000 0.948 63 N CB 1.005 39.378 38.487 -0.191 0.000 1.083 63 N HN 0.574 nan 8.380 nan 0.000 0.455 64 R N 2.586 123.004 120.500 -0.137 0.000 2.388 64 R HA 0.383 4.817 4.340 0.158 0.000 0.314 64 R C -1.024 175.283 176.300 0.012 0.000 0.959 64 R CA -0.437 55.588 56.100 -0.126 0.000 0.851 64 R CB 0.590 30.712 30.300 -0.297 0.000 1.168 64 R HN 0.492 nan 8.270 nan 0.000 0.472 65 M N 4.558 124.215 119.600 0.095 0.000 2.364 65 M HA 0.273 4.847 4.480 0.158 0.000 0.334 65 M C -0.716 175.730 176.300 0.244 0.000 1.107 65 M CA -1.195 54.199 55.300 0.156 0.000 0.988 65 M CB 2.022 34.664 32.600 0.069 0.000 1.673 65 M HN 0.449 nan 8.290 nan 0.000 0.441 66 L N 3.286 124.636 121.223 0.211 0.000 2.562 66 L HA 0.073 4.507 4.340 0.158 0.000 0.271 66 L C -0.448 176.412 176.870 -0.015 0.000 1.167 66 L CA 0.744 55.530 54.840 -0.090 0.000 0.917 66 L CB -0.090 42.013 42.059 0.073 0.000 1.187 66 L HN 0.524 nan 8.230 nan 0.000 0.482 67 D N 5.224 125.591 120.400 -0.056 0.000 2.443 67 D HA 0.192 4.927 4.640 0.158 0.000 0.221 67 D C 0.268 176.551 176.300 -0.029 0.000 1.097 67 D CA -0.096 53.934 54.000 0.050 0.000 0.865 67 D CB 0.546 41.468 40.800 0.203 0.000 1.034 67 D HN 0.624 nan 8.370 nan 0.000 0.511 68 L N 3.607 124.796 121.223 -0.055 0.000 2.791 68 L HA 0.145 4.579 4.340 0.158 0.000 0.239 68 L C 0.429 177.233 176.870 -0.110 0.000 1.203 68 L CA -0.196 54.548 54.840 -0.158 0.000 1.002 68 L CB -0.033 41.896 42.059 -0.216 0.000 1.295 68 L HN 0.411 nan 8.230 nan 0.000 0.504 69 Y N 0.736 120.916 120.300 -0.200 0.000 2.526 69 Y HA 0.003 4.652 4.550 0.165 0.000 0.265 69 Y C 1.666 177.468 175.900 -0.163 0.000 1.092 69 Y CA -0.154 57.824 58.100 -0.202 0.000 1.277 69 Y CB 0.488 38.855 38.460 -0.155 0.000 1.228 69 Y HN 0.316 nan 8.280 nan 0.000 0.507 70 S N 1.603 117.251 115.700 -0.086 0.000 3.559 70 S HA -0.292 4.272 4.470 0.158 0.000 0.369 70 S C -0.099 174.365 174.600 -0.227 0.000 0.987 70 S CA 0.802 58.906 58.200 -0.160 0.000 1.187 70 S CB -2.253 60.808 63.200 -0.231 0.000 0.914 70 S HN 0.604 nan 8.310 nan 0.000 0.480 71 Q N -0.726 118.948 119.800 -0.211 0.000 2.463 71 Q HA -0.234 4.200 4.340 0.158 0.000 0.299 71 Q C 0.790 176.521 176.000 -0.447 0.000 1.353 71 Q CA 1.209 56.858 55.803 -0.256 0.000 0.828 71 Q CB -2.690 25.983 28.738 -0.108 0.000 1.157 71 Q HN 1.805 nan 8.270 nan 0.000 0.436 72 I N -2.920 117.126 120.570 -0.873 0.000 6.835 72 I HA -0.302 3.962 4.170 0.158 0.000 0.126 72 I C 0.540 176.359 176.117 -0.496 0.000 1.824 72 I CA 0.978 61.725 61.300 -0.922 0.000 2.065 72 I CB -2.267 35.368 38.000 -0.609 0.000 3.539 72 I HN 0.486 nan 8.210 nan 0.000 0.178 73 S N 0.481 115.916 115.700 -0.442 0.000 3.698 73 S HA -0.194 4.370 4.470 0.158 0.000 0.338 73 S C 1.112 175.595 174.600 -0.195 0.000 1.089 73 S CA 1.266 59.301 58.200 -0.275 0.000 0.991 73 S CB -0.900 62.168 63.200 -0.221 0.000 0.909 73 S HN 1.364 nan 8.310 nan 0.000 0.485 74 S N -0.706 114.871 115.700 -0.204 0.000 2.578 74 S HA 0.436 5.000 4.470 0.158 0.000 0.228 74 S C 0.257 174.770 174.600 -0.145 0.000 1.022 74 S CA -0.434 57.678 58.200 -0.147 0.000 0.967 74 S CB 0.352 63.470 63.200 -0.137 0.000 0.914 74 S HN 0.460 nan 8.310 nan 0.000 0.515 75 I N 4.338 124.796 120.570 -0.187 0.000 2.306 75 I HA 0.350 4.615 4.170 0.158 0.000 0.288 75 I C -1.646 174.341 176.117 -0.217 0.000 1.036 75 I CA -2.224 58.947 61.300 -0.215 0.000 1.221 75 I CB 1.129 38.928 38.000 -0.335 0.000 1.385 75 I HN 0.073 nan 8.210 nan 0.000 0.472 76 P HA -0.003 nan 4.420 nan 0.000 0.215 76 P C 0.920 178.113 177.300 -0.177 0.000 1.157 76 P CA 1.277 64.270 63.100 -0.177 0.000 0.856 76 P CB 0.568 32.175 31.700 -0.156 0.000 0.786 77 I N -5.026 115.437 120.570 -0.178 0.000 3.326 77 I HA 0.657 4.922 4.170 0.158 0.000 0.336 77 I C 0.173 176.252 176.117 -0.063 0.000 1.543 77 I CA -0.630 60.581 61.300 -0.149 0.000 1.013 77 I CB 0.319 38.147 38.000 -0.286 0.000 1.468 77 I HN 0.030 nan 8.210 nan 0.000 0.515 78 G N 1.229 109.935 108.800 -0.157 0.000 2.795 78 G HA2 -0.246 3.808 3.960 0.158 0.000 0.664 78 G HA3 -0.246 3.808 3.960 0.158 0.000 0.664 78 G C -0.822 173.985 174.900 -0.154 0.000 1.381 78 G CA -0.741 44.246 45.100 -0.188 0.000 0.853 78 G HN 0.405 nan 8.290 nan 0.000 0.545 79 Y N 0.554 120.927 120.300 0.121 0.000 2.346 79 Y HA 0.373 5.017 4.550 0.156 0.000 0.330 79 Y C 1.806 177.791 175.900 0.142 0.000 1.178 79 Y CA 0.915 59.101 58.100 0.143 0.000 1.331 79 Y CB 1.225 39.802 38.460 0.195 0.000 1.253 79 Y HN 1.137 nan 8.280 nan 0.000 0.529 80 S N 0.864 116.738 115.700 0.290 0.000 3.559 80 S HA -0.270 4.294 4.470 0.158 0.000 0.369 80 S C -0.217 174.478 174.600 0.158 0.000 0.987 80 S CA 0.406 58.721 58.200 0.192 0.000 1.187 80 S CB -1.892 61.411 63.200 0.172 0.000 0.914 80 S HN 0.730 nan 8.310 nan 0.000 0.480 81 H N 1.749 120.860 119.070 0.068 0.000 2.929 81 H HA 0.082 4.732 4.556 0.157 0.000 0.317 81 H C -1.547 173.802 175.328 0.035 0.000 1.031 81 H CA -1.141 54.932 56.048 0.042 0.000 1.466 81 H CB 0.850 30.625 29.762 0.021 0.000 1.482 81 H HN 0.058 nan 8.280 nan 0.000 0.561 82 P HA -0.148 nan 4.420 nan 0.000 0.216 82 P C 1.121 178.451 177.300 0.051 0.000 1.150 82 P CA 1.891 64.949 63.100 -0.068 0.000 0.843 82 P CB 0.087 31.692 31.700 -0.158 0.000 0.787 83 A N -0.725 122.212 122.820 0.195 0.000 1.930 83 A HA -0.133 4.282 4.320 0.158 0.000 0.217 83 A C 2.182 179.868 177.584 0.171 0.000 1.175 83 A CA 1.289 53.459 52.037 0.221 0.000 0.627 83 A CB -1.489 17.691 19.000 0.300 0.000 0.815 83 A HN 0.134 nan 8.150 nan 0.000 0.443 84 L N -0.762 120.584 121.223 0.204 0.000 2.179 84 L HA -0.095 4.340 4.340 0.158 0.000 0.208 84 L C 2.456 179.384 176.870 0.096 0.000 1.096 84 L CA 0.617 55.531 54.840 0.124 0.000 0.779 84 L CB -0.613 41.510 42.059 0.107 0.000 0.922 84 L HN 0.212 nan 8.230 nan 0.000 0.443 85 V N 0.947 120.913 119.914 0.087 0.000 2.287 85 V HA -0.358 3.856 4.120 0.158 0.000 0.248 85 V C 3.172 179.292 176.094 0.043 0.000 1.053 85 V CA 2.628 64.957 62.300 0.049 0.000 1.027 85 V CB -1.043 30.802 31.823 0.037 0.000 0.646 85 V HN 0.571 nan 8.190 nan 0.000 0.447 86 K N -0.316 120.116 120.400 0.053 0.000 2.097 86 K HA -0.106 4.309 4.320 0.158 0.000 0.206 86 K C 2.027 178.663 176.600 0.060 0.000 1.049 86 K CA 1.845 58.160 56.287 0.047 0.000 0.933 86 K CB -0.911 31.616 32.500 0.045 0.000 0.717 86 K HN 0.514 nan 8.250 nan 0.000 0.442 87 L N 0.428 121.700 121.223 0.081 0.000 2.012 87 L HA -0.188 4.247 4.340 0.158 0.000 0.210 87 L C 2.577 179.536 176.870 0.149 0.000 1.073 87 L CA 1.277 56.184 54.840 0.111 0.000 0.748 87 L CB -0.511 41.628 42.059 0.133 0.000 0.891 87 L HN 0.229 nan 8.230 nan 0.000 0.431 88 V N -0.722 119.258 119.914 0.109 0.000 2.626 88 V HA -0.258 3.956 4.120 0.158 0.000 0.252 88 V C 2.274 178.374 176.094 0.010 0.000 1.067 88 V CA 1.445 63.758 62.300 0.021 0.000 1.081 88 V CB -0.486 31.247 31.823 -0.151 0.000 0.686 88 V HN 0.509 nan 8.190 nan 0.000 0.468 89 Q N -0.754 119.060 119.800 0.024 0.000 2.378 89 Q HA -0.039 4.396 4.340 0.158 0.000 0.205 89 Q C 0.529 176.550 176.000 0.035 0.000 0.954 89 Q CA 0.305 56.119 55.803 0.018 0.000 0.901 89 Q CB 0.067 28.814 28.738 0.015 0.000 0.981 89 Q HN 0.543 nan 8.270 nan 0.000 0.483 90 Q N 0.793 120.627 119.800 0.057 0.000 2.286 90 Q HA 0.037 4.472 4.340 0.158 0.000 0.267 90 Q C -1.801 174.237 176.000 0.063 0.000 1.028 90 Q CA -1.498 54.338 55.803 0.056 0.000 0.901 90 Q CB 0.500 29.274 28.738 0.060 0.000 1.183 90 Q HN 0.056 nan 8.270 nan 0.000 0.392 91 P HA -0.179 nan 4.420 nan 0.000 0.218 91 P C 0.544 177.875 177.300 0.051 0.000 1.148 91 P CA 1.285 64.412 63.100 0.045 0.000 0.822 91 P CB 0.441 32.160 31.700 0.031 0.000 0.784 92 Q N -1.124 118.703 119.800 0.045 0.000 2.364 92 Q HA -0.056 4.379 4.340 0.158 0.000 0.207 92 Q C 1.367 177.394 176.000 0.045 0.000 0.970 92 Q CA 0.944 56.770 55.803 0.038 0.000 0.888 92 Q CB -0.797 27.957 28.738 0.027 0.000 0.951 92 Q HN 0.288 nan 8.270 nan 0.000 0.469 93 N N -0.577 118.169 118.700 0.076 0.000 2.336 93 N HA 0.023 4.858 4.740 0.158 0.000 0.189 93 N C 1.174 176.790 175.510 0.177 0.000 1.113 93 N CA 0.164 53.272 53.050 0.096 0.000 0.858 93 N CB 0.333 38.917 38.487 0.161 0.000 0.970 93 N HN 0.070 nan 8.380 nan 0.000 0.471 94 V N 0.473 120.486 119.914 0.166 0.000 2.287 94 V HA -0.240 3.974 4.120 0.158 0.000 0.248 94 V C 2.472 178.658 176.094 0.153 0.000 1.053 94 V CA 1.970 64.385 62.300 0.191 0.000 1.027 94 V CB -0.710 31.174 31.823 0.102 0.000 0.646 94 V HN 0.355 nan 8.190 nan 0.000 0.447 95 S N -0.651 115.091 115.700 0.070 0.000 2.383 95 S HA -0.252 4.312 4.470 0.158 0.000 0.229 95 S C 2.048 176.640 174.600 -0.012 0.000 1.030 95 S CA 2.391 60.609 58.200 0.030 0.000 1.002 95 S CB -0.458 62.748 63.200 0.011 0.000 0.829 95 S HN 0.707 nan 8.310 nan 0.000 0.467 96 T N 0.970 115.474 114.554 -0.083 0.000 2.759 96 T HA -0.038 4.407 4.350 0.158 0.000 0.269 96 T C 1.208 175.728 174.700 -0.299 0.000 1.042 96 T CA 1.623 63.581 62.100 -0.237 0.000 1.140 96 T CB -0.460 68.174 68.868 -0.390 0.000 0.864 96 T HN 0.544 nan 8.240 nan 0.000 0.455 97 F N 0.717 120.650 119.950 -0.029 0.000 2.512 97 F HA 0.258 4.879 4.527 0.157 0.000 0.296 97 F C 1.929 177.700 175.800 -0.049 0.000 1.110 97 F CA 0.286 58.260 58.000 -0.043 0.000 1.446 97 F CB -0.182 38.799 39.000 -0.032 0.000 1.092 97 F HN 0.208 nan 8.300 nan 0.000 0.554 98 I N -3.978 116.661 120.570 0.116 0.000 4.227 98 I HA 0.306 4.571 4.170 0.158 0.000 0.334 98 I C -0.329 175.802 176.117 0.023 0.000 1.341 98 I CA 0.040 61.377 61.300 0.062 0.000 1.123 98 I CB 0.168 38.207 38.000 0.065 0.000 1.097 98 I HN -0.181 nan 8.210 nan 0.000 0.399 99 N N 3.379 122.081 118.700 0.003 0.000 2.851 99 N HA 0.287 5.122 4.740 0.158 0.000 0.248 99 N C -1.002 174.491 175.510 -0.028 0.000 1.221 99 N CA -0.220 52.828 53.050 -0.003 0.000 0.847 99 N CB 1.294 39.781 38.487 0.001 0.000 1.150 99 N HN 0.286 nan 8.380 nan 0.000 0.507 100 R N 2.009 122.486 120.500 -0.038 0.000 2.267 100 R HA 0.305 4.740 4.340 0.158 0.000 0.319 100 R C -2.238 174.075 176.300 0.022 0.000 1.067 100 R CA -0.919 55.131 56.100 -0.083 0.000 0.936 100 R CB 0.437 30.594 30.300 -0.238 0.000 1.006 100 R HN 0.162 nan 8.270 nan 0.000 0.452 101 P HA 0.190 nan 4.420 nan 0.000 0.284 101 P C -1.312 176.070 177.300 0.136 0.000 1.258 101 P CA -0.619 62.506 63.100 0.042 0.000 0.824 101 P CB 1.487 33.155 31.700 -0.053 0.000 1.038 102 A N 2.835 125.722 122.820 0.112 0.000 2.785 102 A HA 0.101 4.516 4.320 0.158 0.000 0.294 102 A C 1.401 178.956 177.584 -0.048 0.000 1.597 102 A CA -0.201 51.870 52.037 0.056 0.000 1.283 102 A CB -1.340 17.687 19.000 0.045 0.000 1.088 102 A HN 0.650 nan 8.150 nan 0.000 0.568 103 L N 2.266 123.417 121.223 -0.119 0.000 2.127 103 L HA -0.188 4.247 4.340 0.158 0.000 0.211 103 L C 2.674 179.377 176.870 -0.279 0.000 1.089 103 L CA 1.471 56.135 54.840 -0.293 0.000 0.757 103 L CB -0.282 41.562 42.059 -0.358 0.000 0.899 103 L HN 0.768 nan 8.230 nan 0.000 0.434 104 G N 0.453 109.106 108.800 -0.245 0.000 2.448 104 G HA2 -0.209 3.846 3.960 0.158 0.000 0.219 104 G HA3 -0.209 3.846 3.960 0.158 0.000 0.219 104 G C 1.437 176.385 174.900 0.080 0.000 1.127 104 G CA 1.104 46.120 45.100 -0.140 0.000 0.766 104 G HN 0.621 nan 8.290 nan 0.000 0.552 105 I N -4.269 116.352 120.570 0.084 0.000 4.244 105 I HA 0.457 4.721 4.170 0.158 0.000 0.318 105 I C 0.612 176.749 176.117 0.032 0.000 1.282 105 I CA 0.136 61.502 61.300 0.111 0.000 1.276 105 I CB 0.534 38.652 38.000 0.196 0.000 1.183 105 I HN -0.125 nan 8.210 nan 0.000 0.431 106 L N 4.280 125.493 121.223 -0.016 0.000 2.625 106 L HA 0.505 4.939 4.340 0.158 0.000 0.255 106 L C -2.532 174.282 176.870 -0.094 0.000 1.493 106 L CA -1.444 53.378 54.840 -0.030 0.000 0.796 106 L CB 0.787 42.846 42.059 0.001 0.000 1.064 106 L HN 0.006 nan 8.230 nan 0.000 0.516 107 P HA 0.227 nan 4.420 nan 0.000 0.272 107 P C -2.453 174.772 177.300 -0.125 0.000 1.223 107 P CA -0.904 62.024 63.100 -0.288 0.000 0.784 107 P CB -0.113 31.351 31.700 -0.394 0.000 0.923 108 P HA 0.123 nan 4.420 nan 0.000 0.274 108 P C 0.919 178.252 177.300 0.055 0.000 1.237 108 P CA -0.204 62.892 63.100 -0.006 0.000 0.793 108 P CB 1.082 32.784 31.700 0.004 0.000 0.977 109 E N 1.996 122.221 120.200 0.041 0.000 2.114 109 E HA -0.263 4.182 4.350 0.158 0.000 0.199 109 E C 1.278 177.918 176.600 0.067 0.000 1.008 109 E CA 1.916 58.345 56.400 0.048 0.000 0.810 109 E CB -0.283 29.434 29.700 0.028 0.000 0.739 109 E HN 0.656 nan 8.360 nan 0.000 0.456 110 N N -0.866 117.875 118.700 0.068 0.000 2.370 110 N HA -0.070 4.765 4.740 0.158 0.000 0.198 110 N C 1.407 176.970 175.510 0.088 0.000 1.156 110 N CA -0.196 52.887 53.050 0.054 0.000 0.839 110 N CB -0.084 38.417 38.487 0.024 0.000 0.989 110 N HN 0.080 nan 8.380 nan 0.000 0.468 111 F N 1.438 121.369 119.950 -0.031 0.000 2.102 111 F HA -0.100 4.521 4.527 0.157 0.000 0.298 111 F C 1.841 177.620 175.800 -0.034 0.000 1.105 111 F CA 1.082 59.060 58.000 -0.035 0.000 1.239 111 F CB -0.227 38.754 39.000 -0.032 0.000 0.991 111 F HN -0.080 nan 8.300 nan 0.000 0.474 112 V N 0.318 120.186 119.914 -0.077 0.000 2.379 112 V HA -0.178 4.036 4.120 0.158 0.000 0.245 112 V C 2.714 178.714 176.094 -0.157 0.000 1.044 112 V CA 2.159 64.351 62.300 -0.180 0.000 1.036 112 V CB -1.712 30.080 31.823 -0.053 0.000 0.664 112 V HN 0.454 nan 8.190 nan 0.000 0.453 113 E N 0.799 120.948 120.200 -0.085 0.000 2.077 113 E HA -0.319 4.125 4.350 0.158 0.000 0.193 113 E C 2.093 178.638 176.600 -0.093 0.000 0.989 113 E CA 1.838 58.196 56.400 -0.071 0.000 0.800 113 E CB -0.524 29.153 29.700 -0.038 0.000 0.746 113 E HN 0.571 nan 8.360 nan 0.000 0.452 114 K N -0.087 120.251 120.400 -0.104 0.000 2.148 114 K HA 0.133 4.547 4.320 0.158 0.000 0.204 114 K C 2.019 178.528 176.600 -0.152 0.000 1.050 114 K CA 0.802 57.026 56.287 -0.105 0.000 0.942 114 K CB -0.379 32.075 32.500 -0.076 0.000 0.724 114 K HN 0.424 nan 8.250 nan 0.000 0.446 115 L N 0.049 121.124 121.223 -0.247 0.000 2.093 115 L HA -0.117 4.317 4.340 0.158 0.000 0.208 115 L C 2.359 179.135 176.870 -0.157 0.000 1.085 115 L CA 1.207 55.892 54.840 -0.257 0.000 0.755 115 L CB -0.271 41.541 42.059 -0.411 0.000 0.904 115 L HN 0.163 nan 8.230 nan 0.000 0.435 116 R N 0.051 120.470 120.500 -0.135 0.000 2.115 116 R HA -0.145 4.290 4.340 0.158 0.000 0.230 116 R C 1.951 178.200 176.300 -0.085 0.000 1.111 116 R CA 1.174 57.217 56.100 -0.094 0.000 0.976 116 R CB -0.160 30.093 30.300 -0.079 0.000 0.870 116 R HN 0.505 nan 8.270 nan 0.000 0.445 117 E N -0.023 120.126 120.200 -0.085 0.000 2.285 117 E HA -0.073 4.372 4.350 0.158 0.000 0.194 117 E C 1.512 178.062 176.600 -0.083 0.000 0.997 117 E CA 1.138 57.493 56.400 -0.075 0.000 0.845 117 E CB 0.296 29.959 29.700 -0.062 0.000 0.782 117 E HN 0.310 nan 8.360 nan 0.000 0.491 118 S N 0.259 115.906 115.700 -0.089 0.000 3.064 118 S HA 0.104 4.668 4.470 0.158 0.000 0.170 118 S C 1.780 176.328 174.600 -0.087 0.000 0.713 118 S CA -0.442 57.706 58.200 -0.086 0.000 0.891 118 S CB -0.534 62.624 63.200 -0.070 0.000 0.772 118 S HN 0.043 nan 8.310 nan 0.000 0.701 119 L N 1.313 122.502 121.223 -0.058 0.000 2.083 119 L HA 0.085 4.520 4.340 0.158 0.000 0.209 119 L C 2.534 179.493 176.870 0.149 0.000 1.083 119 L CA 0.945 55.804 54.840 0.032 0.000 0.752 119 L CB -0.662 41.370 42.059 -0.044 0.000 0.899 119 L HN 0.384 nan 8.230 nan 0.000 0.433 120 L N -0.676 120.576 121.223 0.048 0.000 2.291 120 L HA -0.125 4.310 4.340 0.158 0.000 0.214 120 L C 2.697 179.549 176.870 -0.030 0.000 1.120 120 L CA 1.128 56.004 54.840 0.060 0.000 0.799 120 L CB -0.547 41.507 42.059 -0.008 0.000 0.925 120 L HN 0.368 nan 8.230 nan 0.000 0.446 121 S N -0.188 115.460 115.700 -0.086 0.000 2.515 121 S HA -0.053 4.512 4.470 0.158 0.000 0.231 121 S C 1.254 175.720 174.600 -0.222 0.000 0.987 121 S CA 0.653 58.770 58.200 -0.140 0.000 0.936 121 S CB -0.218 62.895 63.200 -0.145 0.000 0.766 121 S HN 0.307 nan 8.310 nan 0.000 0.528 122 V N -1.693 118.063 119.914 -0.262 0.000 2.915 122 V HA 0.769 4.983 4.120 0.158 0.000 0.364 122 V C 0.448 176.398 176.094 -0.241 0.000 1.354 122 V CA -0.768 61.295 62.300 -0.396 0.000 1.213 122 V CB -0.815 30.427 31.823 -0.967 0.000 1.268 122 V HN 0.505 nan 8.190 nan 0.000 0.557 123 A N 2.141 124.774 122.820 -0.312 0.000 2.511 123 A HA 0.622 5.037 4.320 0.158 0.000 0.242 123 A C -1.834 175.459 177.584 -0.485 0.000 1.069 123 A CA -0.617 51.025 52.037 -0.660 0.000 0.763 123 A CB -0.392 18.430 19.000 -0.297 0.000 1.001 123 A HN 0.530 nan 8.150 nan 0.000 0.498 124 P HA 0.154 nan 4.420 nan 0.000 0.272 124 P C -0.419 176.780 177.300 -0.169 0.000 1.230 124 P CA -0.331 62.590 63.100 -0.300 0.000 0.788 124 P CB 0.410 31.898 31.700 -0.354 0.000 0.949 125 K N 0.854 121.226 120.400 -0.046 0.000 2.448 125 K HA 0.238 4.652 4.320 0.158 0.000 0.278 125 K C 1.264 177.840 176.600 -0.040 0.000 1.009 125 K CA 0.983 57.251 56.287 -0.032 0.000 0.995 125 K CB -0.470 32.038 32.500 0.013 0.000 0.917 125 K HN 0.848 nan 8.250 nan 0.000 0.481 126 G N 2.477 111.260 108.800 -0.029 0.000 2.184 126 G HA2 -0.298 3.757 3.960 0.158 0.000 0.264 126 G HA3 -0.298 3.757 3.960 0.158 0.000 0.264 126 G C 0.045 174.935 174.900 -0.016 0.000 0.975 126 G CA 0.165 45.258 45.100 -0.012 0.000 0.642 126 G HN 0.545 nan 8.290 nan 0.000 0.536 127 M N 1.756 121.331 119.600 -0.042 0.000 2.027 127 M HA 0.362 4.937 4.480 0.158 0.000 0.329 127 M C 1.362 177.659 176.300 -0.006 0.000 0.971 127 M CA 0.211 55.498 55.300 -0.022 0.000 0.933 127 M CB 1.664 34.253 32.600 -0.018 0.000 1.392 127 M HN 0.314 nan 8.290 nan 0.000 0.394 128 S N 0.963 116.651 115.700 -0.020 0.000 2.501 128 S HA 0.123 4.687 4.470 0.158 0.000 0.220 128 S C 0.619 175.184 174.600 -0.058 0.000 0.997 128 S CA 0.018 58.204 58.200 -0.023 0.000 0.919 128 S CB 0.265 63.453 63.200 -0.021 0.000 0.778 128 S HN 0.620 nan 8.310 nan 0.000 0.523 129 Q N 0.774 120.471 119.800 -0.172 0.000 2.214 129 Q HA 0.693 5.128 4.340 0.158 0.000 0.251 129 Q C -1.174 174.631 176.000 -0.326 0.000 0.936 129 Q CA -0.607 54.975 55.803 -0.368 0.000 0.894 129 Q CB 1.911 30.133 28.738 -0.860 0.000 1.252 129 Q HN 0.405 nan 8.270 nan 0.000 0.448 130 L N 1.880 122.937 121.223 -0.277 0.000 2.493 130 L HA 0.556 4.991 4.340 0.158 0.000 0.265 130 L C -1.768 174.938 176.870 -0.274 0.000 0.954 130 L CA -0.149 54.506 54.840 -0.309 0.000 0.844 130 L CB 1.759 43.618 42.059 -0.333 0.000 1.302 130 L HN 0.615 nan 8.230 nan 0.000 0.405 131 I N 3.109 123.410 120.570 -0.448 0.000 2.545 131 I HA 0.540 4.804 4.170 0.158 0.000 0.292 131 I C -0.120 175.732 176.117 -0.442 0.000 1.040 131 I CA -0.563 60.469 61.300 -0.446 0.000 1.068 131 I CB 2.548 40.171 38.000 -0.628 0.000 1.251 131 I HN 0.734 nan 8.210 nan 0.000 0.424 132 T N 3.853 118.282 114.554 -0.209 0.000 2.928 132 T HA 0.735 5.180 4.350 0.158 0.000 0.284 132 T C -0.304 174.324 174.700 -0.119 0.000 1.008 132 T CA -0.767 61.257 62.100 -0.126 0.000 1.057 132 T CB 1.766 70.649 68.868 0.025 0.000 1.018 132 T HN 0.318 nan 8.240 nan 0.000 0.493 133 M N 0.512 120.049 119.600 -0.105 0.000 2.569 133 M HA 0.538 5.113 4.480 0.158 0.000 0.279 133 M C 0.838 177.118 176.300 -0.033 0.000 1.253 133 M CA -0.969 54.294 55.300 -0.062 0.000 0.867 133 M CB 1.658 34.218 32.600 -0.068 0.000 1.727 133 M HN 0.829 nan 8.290 nan 0.000 0.467 134 A N 0.469 123.291 122.820 0.003 0.000 2.072 134 A HA 0.213 4.628 4.320 0.158 0.000 0.216 134 A C 0.802 178.387 177.584 0.003 0.000 1.156 134 A CA 1.198 53.246 52.037 0.018 0.000 0.701 134 A CB -0.168 18.868 19.000 0.060 0.000 0.816 134 A HN 0.952 nan 8.150 nan 0.000 0.458 135 C N -5.573 113.719 119.300 -0.014 0.000 3.335 135 C HA 0.773 5.328 4.460 0.158 0.000 0.356 135 C C 1.679 176.642 174.990 -0.045 0.000 1.570 135 C CA -0.011 58.997 59.018 -0.017 0.000 1.271 135 C CB 1.020 28.759 27.740 -0.002 0.000 1.873 135 C HN 0.421 nan 8.230 nan 0.000 0.439 136 G N 0.738 109.523 108.800 -0.026 0.000 2.448 136 G HA2 0.051 4.106 3.960 0.158 0.000 0.218 136 G HA3 0.051 4.106 3.960 0.158 0.000 0.218 136 G C 1.395 176.259 174.900 -0.060 0.000 1.135 136 G CA 1.293 46.372 45.100 -0.036 0.000 0.784 136 G HN 0.815 nan 8.290 nan 0.000 0.543 137 S N 0.094 115.769 115.700 -0.042 0.000 2.357 137 S HA -0.164 4.401 4.470 0.158 0.000 0.221 137 S C 2.561 177.098 174.600 -0.104 0.000 1.031 137 S CA 1.406 59.567 58.200 -0.065 0.000 0.982 137 S CB -0.480 62.702 63.200 -0.029 0.000 0.853 137 S HN 0.762 nan 8.310 nan 0.000 0.458 138 C N 1.199 120.457 119.300 -0.070 0.000 2.456 138 C HA 0.170 4.724 4.460 0.158 0.000 0.279 138 C C 2.623 177.556 174.990 -0.095 0.000 1.427 138 C CA -0.104 58.875 59.018 -0.065 0.000 1.778 138 C CB -1.533 26.198 27.740 -0.016 0.000 1.842 138 C HN 0.367 nan 8.230 nan 0.000 0.531 139 S N 2.440 118.067 115.700 -0.122 0.000 2.345 139 S HA -0.138 4.426 4.470 0.158 0.000 0.220 139 S C 1.795 176.188 174.600 -0.344 0.000 1.031 139 S CA 1.760 59.879 58.200 -0.135 0.000 0.996 139 S CB -0.408 62.681 63.200 -0.187 0.000 0.882 139 S HN 0.684 nan 8.310 nan 0.000 0.445 140 N N 1.123 119.574 118.700 -0.416 0.000 2.216 140 N HA -0.029 4.805 4.740 0.158 0.000 0.183 140 N C 1.689 176.516 175.510 -1.139 0.000 1.017 140 N CA 0.757 53.349 53.050 -0.764 0.000 0.861 140 N CB -0.346 37.755 38.487 -0.644 0.000 0.986 140 N HN 0.390 nan 8.380 nan 0.000 0.428 141 E N 1.092 120.906 120.200 -0.643 0.000 2.058 141 E HA -0.097 4.347 4.350 0.158 0.000 0.194 141 E C 1.393 177.832 176.600 -0.269 0.000 0.997 141 E CA 0.778 56.957 56.400 -0.368 0.000 0.801 141 E CB -0.338 29.302 29.700 -0.100 0.000 0.746 141 E HN 0.417 nan 8.360 nan 0.000 0.450 142 N N 0.516 119.063 118.700 -0.255 0.000 2.331 142 N HA -0.061 4.774 4.740 0.158 0.000 0.180 142 N C 1.757 176.958 175.510 -0.516 0.000 1.019 142 N CA 0.886 53.833 53.050 -0.172 0.000 0.881 142 N CB 0.021 38.560 38.487 0.086 0.000 0.972 142 N HN 0.085 nan 8.380 nan 0.000 0.435 143 A N 0.981 123.219 122.820 -0.970 0.000 1.902 143 A HA -0.061 4.353 4.320 0.158 0.000 0.217 143 A C 2.009 179.292 177.584 -0.502 0.000 1.181 143 A CA 0.870 52.244 52.037 -1.104 0.000 0.623 143 A CB -0.935 17.451 19.000 -1.024 0.000 0.818 143 A HN 0.242 nan 8.150 nan 0.000 0.443 144 F N 0.240 119.918 119.950 -0.454 0.000 2.095 144 F HA -0.221 4.400 4.527 0.156 0.000 0.298 144 F C 2.517 178.013 175.800 -0.506 0.000 1.104 144 F CA 1.344 59.027 58.000 -0.528 0.000 1.232 144 F CB -0.167 38.645 39.000 -0.314 0.000 0.987 144 F HN 0.165 nan 8.300 nan 0.000 0.475 145 K N -0.114 120.321 120.400 0.059 0.000 2.097 145 K HA -0.114 4.300 4.320 0.158 0.000 0.205 145 K C 1.899 178.593 176.600 0.157 0.000 1.050 145 K CA 1.757 58.179 56.287 0.224 0.000 0.938 145 K CB -0.581 32.043 32.500 0.206 0.000 0.718 145 K HN 0.185 nan 8.250 nan 0.000 0.442 146 T N 1.930 116.504 114.554 0.034 0.000 2.788 146 T HA -0.103 4.342 4.350 0.158 0.000 0.268 146 T C 1.936 176.775 174.700 0.231 0.000 1.044 146 T CA 1.094 63.257 62.100 0.104 0.000 1.139 146 T CB -0.144 68.699 68.868 -0.041 0.000 0.867 146 T HN 0.141 nan 8.240 nan 0.000 0.454 147 I N -0.087 120.542 120.570 0.097 0.000 2.252 147 I HA -0.081 4.184 4.170 0.158 0.000 0.245 147 I C 1.944 178.277 176.117 0.360 0.000 1.102 147 I CA 1.345 62.786 61.300 0.234 0.000 1.385 147 I CB -0.339 37.606 38.000 -0.091 0.000 1.064 147 I HN 0.228 nan 8.210 nan 0.000 0.414 148 F N 0.252 120.369 119.950 0.278 0.000 2.134 148 F HA -0.247 4.375 4.527 0.157 0.000 0.299 148 F C 2.595 178.570 175.800 0.291 0.000 1.097 148 F CA 1.051 59.205 58.000 0.257 0.000 1.264 148 F CB -0.382 38.695 39.000 0.128 0.000 1.001 148 F HN -0.038 nan 8.300 nan 0.000 0.479 149 M N -1.075 118.788 119.600 0.437 0.000 2.080 149 M HA -0.252 4.322 4.480 0.158 0.000 0.260 149 M C 2.089 178.584 176.300 0.326 0.000 1.068 149 M CA 2.007 57.506 55.300 0.332 0.000 1.109 149 M CB -0.698 32.075 32.600 0.288 0.000 1.342 149 M HN 0.416 nan 8.290 nan 0.000 0.405 150 W N 0.061 121.452 121.300 0.153 0.000 2.355 150 W HA -0.276 4.479 4.660 0.158 0.000 0.309 150 W C 2.177 178.723 176.519 0.045 0.000 1.206 150 W CA 1.611 58.961 57.345 0.008 0.000 1.284 150 W CB -0.756 28.593 29.460 -0.185 0.000 1.145 150 W HN 0.210 nan 8.180 nan 0.000 0.502 151 Y N 1.280 121.556 120.300 -0.040 0.000 2.224 151 Y HA -0.198 4.447 4.550 0.158 0.000 0.289 151 Y C 2.545 178.354 175.900 -0.152 0.000 1.146 151 Y CA 2.181 60.079 58.100 -0.337 0.000 1.182 151 Y CB -0.361 38.119 38.460 0.033 0.000 0.983 151 Y HN -0.224 nan 8.280 nan 0.000 0.524 152 R N -0.759 119.876 120.500 0.224 0.000 2.092 152 R HA -0.121 4.314 4.340 0.158 0.000 0.231 152 R C 2.603 178.912 176.300 0.015 0.000 1.119 152 R CA 1.160 57.372 56.100 0.186 0.000 0.970 152 R CB -1.202 29.218 30.300 0.200 0.000 0.864 152 R HN 0.257 nan 8.270 nan 0.000 0.440 153 S N 0.744 116.421 115.700 -0.037 0.000 2.382 153 S HA -0.114 4.450 4.470 0.158 0.000 0.228 153 S C 1.786 176.258 174.600 -0.213 0.000 1.027 153 S CA 1.310 59.461 58.200 -0.082 0.000 0.991 153 S CB 0.092 63.261 63.200 -0.052 0.000 0.823 153 S HN 0.226 nan 8.310 nan 0.000 0.469 154 K N 0.506 120.653 120.400 -0.421 0.000 2.057 154 K HA -0.060 4.355 4.320 0.158 0.000 0.207 154 K C 2.238 178.641 176.600 -0.329 0.000 1.049 154 K CA 1.633 57.628 56.287 -0.487 0.000 0.931 154 K CB -0.081 31.916 32.500 -0.839 0.000 0.714 154 K HN 0.471 nan 8.250 nan 0.000 0.440 155 E N 0.084 120.113 120.200 -0.285 0.000 2.047 155 E HA -0.199 4.245 4.350 0.158 0.000 0.191 155 E C 1.976 178.527 176.600 -0.083 0.000 0.987 155 E CA 1.265 57.571 56.400 -0.157 0.000 0.799 155 E CB -0.015 29.653 29.700 -0.052 0.000 0.752 155 E HN 0.320 nan 8.360 nan 0.000 0.449 156 R N 0.658 121.127 120.500 -0.052 0.000 2.236 156 R HA 0.084 4.519 4.340 0.158 0.000 0.208 156 R C 1.309 177.580 176.300 -0.048 0.000 1.036 156 R CA 0.877 56.963 56.100 -0.024 0.000 1.001 156 R CB -0.194 30.119 30.300 0.022 0.000 0.896 156 R HN 0.160 nan 8.270 nan 0.000 0.464 157 G N 0.131 108.884 108.800 -0.079 0.000 2.536 157 G HA2 -0.517 3.538 3.960 0.158 0.000 0.280 157 G HA3 -0.517 3.538 3.960 0.158 0.000 0.280 157 G C 0.880 175.738 174.900 -0.070 0.000 1.152 157 G CA 1.000 46.052 45.100 -0.080 0.000 0.970 157 G HN 0.564 nan 8.290 nan 0.000 0.549 158 Q N -0.284 119.480 119.800 -0.060 0.000 2.424 158 Q HA 0.594 5.029 4.340 0.158 0.000 0.204 158 Q C 1.811 177.770 176.000 -0.068 0.000 0.933 158 Q CA 1.722 57.489 55.803 -0.061 0.000 0.929 158 Q CB -0.336 28.373 28.738 -0.049 0.000 1.037 158 Q HN 1.726 nan 8.270 nan 0.000 0.511 159 S N 1.088 116.753 115.700 -0.058 0.000 2.563 159 S HA 0.486 5.050 4.470 0.158 0.000 0.284 159 S C 0.683 175.230 174.600 -0.088 0.000 1.331 159 S CA -0.036 58.132 58.200 -0.054 0.000 1.047 159 S CB 0.840 64.024 63.200 -0.027 0.000 0.859 159 S HN 0.877 nan 8.310 nan 0.000 0.514 160 A N 2.253 125.016 122.820 -0.095 0.000 2.327 160 A HA 0.536 4.950 4.320 0.158 0.000 0.255 160 A C 0.066 177.610 177.584 -0.067 0.000 1.099 160 A CA -0.577 51.359 52.037 -0.167 0.000 0.801 160 A CB -0.171 18.760 19.000 -0.116 0.000 1.062 160 A HN 0.698 nan 8.150 nan 0.000 0.496 161 F N 0.985 120.935 119.950 0.001 0.000 2.628 161 F HA 0.174 4.795 4.527 0.158 0.000 0.362 161 F C 1.573 177.372 175.800 -0.003 0.000 1.148 161 F CA 0.556 58.556 58.000 0.000 0.000 1.352 161 F CB 0.486 39.489 39.000 0.004 0.000 1.081 161 F HN 0.654 nan 8.300 nan 0.000 0.605 162 S N 1.672 117.490 115.700 0.196 0.000 2.672 162 S HA 0.482 5.046 4.470 0.158 0.000 0.276 162 S C 0.874 175.522 174.600 0.081 0.000 1.207 162 S CA -0.457 57.803 58.200 0.099 0.000 1.002 162 S CB 1.746 64.983 63.200 0.062 0.000 0.998 162 S HN 0.747 nan 8.310 nan 0.000 0.542 163 K N 0.840 121.270 120.400 0.050 0.000 2.057 163 K HA -0.104 4.311 4.320 0.158 0.000 0.207 163 K C 1.973 178.583 176.600 0.018 0.000 1.049 163 K CA 1.992 58.299 56.287 0.033 0.000 0.931 163 K CB -1.626 30.887 32.500 0.022 0.000 0.714 163 K HN 0.890 nan 8.250 nan 0.000 0.440 164 E N 0.171 120.379 120.200 0.014 0.000 2.085 164 E HA -0.235 4.209 4.350 0.158 0.000 0.194 164 E C 2.099 178.692 176.600 -0.012 0.000 0.994 164 E CA 1.559 57.959 56.400 0.000 0.000 0.801 164 E CB -0.028 29.672 29.700 0.001 0.000 0.743 164 E HN 0.764 nan 8.360 nan 0.000 0.453 165 E N 0.237 120.433 120.200 -0.008 0.000 2.072 165 E HA -0.160 4.285 4.350 0.158 0.000 0.191 165 E C 2.267 178.826 176.600 -0.069 0.000 0.985 165 E CA 0.959 57.334 56.400 -0.040 0.000 0.801 165 E CB -0.031 29.651 29.700 -0.030 0.000 0.750 165 E HN 0.297 nan 8.360 nan 0.000 0.452 166 L N 0.810 122.007 121.223 -0.044 0.000 2.083 166 L HA -0.211 4.224 4.340 0.158 0.000 0.209 166 L C 2.241 179.084 176.870 -0.045 0.000 1.083 166 L CA 1.270 56.077 54.840 -0.055 0.000 0.752 166 L CB -0.259 41.798 42.059 -0.002 0.000 0.899 166 L HN 0.132 nan 8.230 nan 0.000 0.433 167 E N -0.504 119.679 120.200 -0.029 0.000 2.051 167 E HA -0.159 4.286 4.350 0.158 0.000 0.189 167 E C 2.189 178.769 176.600 -0.033 0.000 0.979 167 E CA 1.719 58.103 56.400 -0.026 0.000 0.803 167 E CB -0.068 29.623 29.700 -0.016 0.000 0.761 167 E HN 0.541 nan 8.360 nan 0.000 0.451 168 T N -0.503 114.029 114.554 -0.037 0.000 2.867 168 T HA -0.169 4.276 4.350 0.158 0.000 0.268 168 T C 2.405 177.075 174.700 -0.050 0.000 1.057 168 T CA 1.107 63.183 62.100 -0.040 0.000 1.136 168 T CB -0.998 67.847 68.868 -0.040 0.000 0.874 168 T HN 0.441 nan 8.240 nan 0.000 0.466 169 C N 1.324 120.584 119.300 -0.066 0.000 2.432 169 C HA 0.183 4.737 4.460 0.158 0.000 0.280 169 C C 2.611 177.567 174.990 -0.057 0.000 1.353 169 C CA -0.063 58.909 59.018 -0.076 0.000 1.766 169 C CB -1.485 26.188 27.740 -0.113 0.000 1.924 169 C HN 0.347 nan 8.230 nan 0.000 0.509 170 M N 2.106 121.677 119.600 -0.050 0.000 2.296 170 M HA 0.138 4.712 4.480 0.158 0.000 0.265 170 M C 1.736 178.019 176.300 -0.030 0.000 1.064 170 M CA 1.375 56.652 55.300 -0.038 0.000 1.109 170 M CB -0.788 31.791 32.600 -0.035 0.000 1.396 170 M HN 0.742 nan 8.290 nan 0.000 0.430 171 I N -2.686 117.866 120.570 -0.029 0.000 3.736 171 I HA 0.276 4.540 4.170 0.158 0.000 0.338 171 I C -0.584 175.519 176.117 -0.023 0.000 1.558 171 I CA -0.294 60.992 61.300 -0.024 0.000 1.147 171 I CB -0.422 37.565 38.000 -0.022 0.000 1.275 171 I HN 0.082 nan 8.210 nan 0.000 0.454 172 N N 1.389 120.074 118.700 -0.025 0.000 2.714 172 N HA -0.221 4.613 4.740 0.158 0.000 0.250 172 N C -0.430 175.065 175.510 -0.024 0.000 1.117 172 N CA 1.079 54.117 53.050 -0.020 0.000 0.719 172 N CB -1.401 37.080 38.487 -0.011 0.000 1.081 172 N HN 0.744 nan 8.380 nan 0.000 0.557 173 Q N -0.698 119.081 119.800 -0.034 0.000 2.348 173 Q HA 0.776 5.210 4.340 0.158 0.000 0.271 173 Q C -0.107 175.862 176.000 -0.051 0.000 1.067 173 Q CA -0.673 55.109 55.803 -0.034 0.000 0.839 173 Q CB 1.783 30.504 28.738 -0.028 0.000 1.354 173 Q HN 0.315 nan 8.270 nan 0.000 0.447 174 A N 2.184 124.974 122.820 -0.051 0.000 2.425 174 A HA 0.239 4.653 4.320 0.158 0.000 0.242 174 A C -1.668 175.886 177.584 -0.049 0.000 1.077 174 A CA -0.848 51.150 52.037 -0.065 0.000 0.781 174 A CB -0.191 18.775 19.000 -0.056 0.000 1.020 174 A HN 0.608 nan 8.150 nan 0.000 0.494 175 P HA 0.043 nan 4.420 nan 0.000 0.240 175 P C 1.402 178.641 177.300 -0.102 0.000 1.190 175 P CA 1.048 64.104 63.100 -0.073 0.000 0.781 175 P CB 0.023 31.698 31.700 -0.043 0.000 0.931 176 G N 0.479 109.225 108.800 -0.090 0.000 2.469 176 G HA2 -0.217 3.837 3.960 0.158 0.000 0.219 176 G HA3 -0.217 3.837 3.960 0.158 0.000 0.219 176 G C 0.402 175.217 174.900 -0.141 0.000 1.150 176 G CA 0.557 45.589 45.100 -0.114 0.000 0.763 176 G HN 0.342 nan 8.290 nan 0.000 0.561 177 C N 2.927 122.147 119.300 -0.133 0.000 2.206 177 C HA 0.452 5.007 4.460 0.158 0.000 0.324 177 C C -1.852 173.008 174.990 -0.216 0.000 1.120 177 C CA -1.812 57.112 59.018 -0.157 0.000 1.546 177 C CB 0.721 28.404 27.740 -0.096 0.000 2.023 177 C HN 0.302 nan 8.230 nan 0.000 0.448 178 P HA 0.122 nan 4.420 nan 0.000 0.272 178 P C -0.245 176.800 177.300 -0.425 0.000 1.230 178 P CA 0.204 62.978 63.100 -0.542 0.000 0.788 178 P CB 0.928 31.962 31.700 -1.110 0.000 0.949 179 D N 0.244 120.484 120.400 -0.267 0.000 2.706 179 D HA 0.112 4.846 4.640 0.158 0.000 0.236 179 D C -0.092 176.283 176.300 0.126 0.000 1.231 179 D CA -0.385 53.601 54.000 -0.022 0.000 0.828 179 D CB -0.976 39.861 40.800 0.061 0.000 1.015 179 D HN 0.288 nan 8.370 nan 0.000 0.484 180 Y N -0.040 120.138 120.300 -0.203 0.000 2.299 180 Y HA 0.239 4.883 4.550 0.157 0.000 0.335 180 Y C 1.397 177.055 175.900 -0.402 0.000 1.287 180 Y CA -0.917 57.029 58.100 -0.257 0.000 1.424 180 Y CB 1.016 39.332 38.460 -0.239 0.000 1.326 180 Y HN -0.012 nan 8.280 nan 0.000 0.567 181 S N 1.452 116.957 115.700 -0.325 0.000 2.634 181 S HA 0.649 5.214 4.470 0.158 0.000 0.296 181 S C -1.327 172.675 174.600 -0.997 0.000 1.104 181 S CA -0.936 56.613 58.200 -1.085 0.000 0.920 181 S CB 2.031 64.851 63.200 -0.634 0.000 1.111 181 S HN 0.395 nan 8.310 nan 0.000 0.493 182 I N 2.043 121.690 120.570 -1.538 0.000 2.406 182 I HA 0.391 4.656 4.170 0.158 0.000 0.290 182 I C -0.379 175.434 176.117 -0.507 0.000 0.999 182 I CA -0.749 59.991 61.300 -0.932 0.000 1.124 182 I CB 1.457 38.729 38.000 -1.213 0.000 1.289 182 I HN 0.786 nan 8.210 nan 0.000 0.441 183 L N 7.107 128.125 121.223 -0.341 0.000 2.331 183 L HA 0.377 4.811 4.340 0.158 0.000 0.278 183 L C 0.452 177.250 176.870 -0.121 0.000 1.106 183 L CA 0.316 55.011 54.840 -0.241 0.000 0.824 183 L CB 0.781 42.685 42.059 -0.258 0.000 1.142 183 L HN 0.870 nan 8.230 nan 0.000 0.443 184 S N 3.149 118.812 115.700 -0.061 0.000 2.704 184 S HA 0.673 5.238 4.470 0.158 0.000 0.296 184 S C -0.853 173.732 174.600 -0.025 0.000 1.138 184 S CA -0.796 57.492 58.200 0.147 0.000 0.875 184 S CB 1.432 64.853 63.200 0.369 0.000 1.151 184 S HN 0.387 nan 8.310 nan 0.000 0.500 185 F N 0.685 120.811 119.950 0.294 0.000 2.492 185 F HA 0.602 5.223 4.527 0.157 0.000 0.327 185 F C 0.339 176.242 175.800 0.172 0.000 1.079 185 F CA -1.071 57.065 58.000 0.227 0.000 0.967 185 F CB 1.854 41.065 39.000 0.351 0.000 1.169 185 F HN 0.603 nan 8.300 nan 0.000 0.472 186 M N 2.324 122.061 119.600 0.229 0.000 2.250 186 M HA 0.351 4.926 4.480 0.158 0.000 0.337 186 M C 0.996 177.447 176.300 0.250 0.000 1.161 186 M CA 0.847 56.248 55.300 0.169 0.000 1.088 186 M CB -0.351 32.318 32.600 0.115 0.000 1.639 186 M HN 0.857 nan 8.290 nan 0.000 0.447 187 G N 2.764 111.696 108.800 0.220 0.000 2.179 187 G HA2 -0.140 3.914 3.960 0.158 0.000 0.260 187 G HA3 -0.140 3.914 3.960 0.158 0.000 0.260 187 G C 0.234 175.205 174.900 0.118 0.000 0.977 187 G CA 0.381 45.565 45.100 0.140 0.000 0.641 187 G HN 1.335 nan 8.290 nan 0.000 0.533 188 A N -0.514 122.436 122.820 0.216 0.000 2.332 188 A HA 0.776 5.191 4.320 0.158 0.000 0.258 188 A C -0.523 177.165 177.584 0.174 0.000 1.087 188 A CA 0.182 52.303 52.037 0.141 0.000 0.802 188 A CB 0.778 19.955 19.000 0.296 0.000 1.042 188 A HN 1.413 nan 8.150 nan 0.000 0.489 189 F N 0.885 120.757 119.950 -0.131 0.000 2.585 189 F HA 0.477 5.100 4.527 0.160 0.000 0.319 189 F C 0.121 175.836 175.800 -0.142 0.000 1.165 189 F CA -0.444 57.524 58.000 -0.054 0.000 0.949 189 F CB 1.510 40.504 39.000 -0.010 0.000 1.218 189 F HN 0.696 nan 8.300 nan 0.000 0.453 190 H N 3.826 122.742 119.070 -0.255 0.000 3.230 190 H HA 0.456 5.108 4.556 0.160 0.000 0.259 190 H C 0.633 175.833 175.328 -0.213 0.000 1.195 190 H CA 0.242 56.237 56.048 -0.089 0.000 1.112 190 H CB 1.028 30.793 29.762 0.005 0.000 1.638 190 H HN 0.846 nan 8.280 nan 0.000 0.624 191 G N 0.962 109.480 108.800 -0.471 0.000 2.371 191 G HA2 -0.106 3.949 3.960 0.158 0.000 0.663 191 G HA3 -0.106 3.949 3.960 0.158 0.000 0.663 191 G C -0.273 174.405 174.900 -0.369 0.000 1.311 191 G CA -0.882 44.054 45.100 -0.274 0.000 0.985 191 G HN 0.219 nan 8.290 nan 0.000 0.566 192 R N -0.551 119.855 120.500 -0.156 0.000 2.541 192 R HA 0.260 4.694 4.340 0.158 0.000 0.332 192 R C 1.122 177.392 176.300 -0.049 0.000 0.951 192 R CA 0.471 56.502 56.100 -0.116 0.000 1.136 192 R CB 0.847 31.110 30.300 -0.060 0.000 1.449 192 R HN 0.854 nan 8.270 nan 0.000 0.531 193 T N -1.328 113.210 114.554 -0.028 0.000 2.856 193 T HA 0.093 4.537 4.350 0.158 0.000 0.306 193 T C 1.449 176.161 174.700 0.020 0.000 1.062 193 T CA -0.257 61.845 62.100 0.003 0.000 1.083 193 T CB 0.960 69.836 68.868 0.014 0.000 0.984 193 T HN -0.034 nan 8.240 nan 0.000 0.542 194 M N 1.339 120.961 119.600 0.036 0.000 2.279 194 M HA 0.004 4.579 4.480 0.158 0.000 0.264 194 M C 2.533 178.910 176.300 0.128 0.000 1.062 194 M CA 1.648 56.969 55.300 0.034 0.000 1.099 194 M CB -0.816 31.784 32.600 -0.000 0.000 1.394 194 M HN 0.975 nan 8.290 nan 0.000 0.426 195 G N -0.214 108.719 108.800 0.221 0.000 2.424 195 G HA2 -0.171 3.883 3.960 0.158 0.000 0.214 195 G HA3 -0.171 3.883 3.960 0.158 0.000 0.214 195 G C 1.496 176.618 174.900 0.370 0.000 1.202 195 G CA 0.755 46.072 45.100 0.361 0.000 0.793 195 G HN 0.453 nan 8.290 nan 0.000 0.534 196 C N 0.013 119.478 119.300 0.276 0.000 2.401 196 C HA -0.053 4.502 4.460 0.158 0.000 0.276 196 C C 2.746 177.768 174.990 0.053 0.000 1.233 196 C CA 0.811 59.940 59.018 0.185 0.000 1.753 196 C CB -1.009 26.727 27.740 -0.005 0.000 2.029 196 C HN 0.422 nan 8.230 nan 0.000 0.478 197 L N 1.697 122.909 121.223 -0.018 0.000 2.083 197 L HA -0.035 4.399 4.340 0.158 0.000 0.209 197 L C 2.610 179.406 176.870 -0.123 0.000 1.083 197 L CA 2.137 56.914 54.840 -0.106 0.000 0.752 197 L CB -0.920 41.089 42.059 -0.083 0.000 0.899 197 L HN 0.283 nan 8.230 nan 0.000 0.433 198 A N -1.283 121.491 122.820 -0.077 0.000 1.986 198 A HA -0.260 4.155 4.320 0.158 0.000 0.220 198 A C 2.233 179.768 177.584 -0.081 0.000 1.171 198 A CA 2.342 54.301 52.037 -0.129 0.000 0.640 198 A CB -1.268 17.550 19.000 -0.303 0.000 0.811 198 A HN 0.612 nan 8.150 nan 0.000 0.451 199 T N -4.032 110.526 114.554 0.006 0.000 3.129 199 T HA 0.158 4.602 4.350 0.158 0.000 0.251 199 T C 0.597 175.294 174.700 -0.005 0.000 1.117 199 T CA 0.734 62.885 62.100 0.085 0.000 1.034 199 T CB -0.354 68.536 68.868 0.038 0.000 0.968 199 T HN 0.176 nan 8.240 nan 0.000 0.526 200 T N 2.881 117.262 114.554 -0.287 0.000 2.845 200 T HA 0.347 4.792 4.350 0.158 0.000 0.288 200 T C -0.488 173.852 174.700 -0.600 0.000 0.980 200 T CA -0.498 61.433 62.100 -0.281 0.000 1.071 200 T CB 0.433 69.100 68.868 -0.334 0.000 0.941 200 T HN 0.392 nan 8.240 nan 0.000 0.487 201 H N 1.732 120.897 119.070 0.158 0.000 2.823 201 H HA 0.215 4.865 4.556 0.156 0.000 0.222 201 H C 0.810 176.228 175.328 0.149 0.000 1.414 201 H CA -0.270 55.862 56.048 0.140 0.000 1.289 201 H CB 0.280 30.123 29.762 0.135 0.000 1.970 201 H HN 0.646 nan 8.280 nan 0.000 0.517 202 S N -0.007 115.843 115.700 0.251 0.000 2.433 202 S HA 0.171 4.736 4.470 0.158 0.000 0.216 202 S C 0.727 175.377 174.600 0.084 0.000 1.031 202 S CA 0.146 58.490 58.200 0.241 0.000 0.931 202 S CB 1.307 64.799 63.200 0.488 0.000 0.875 202 S HN 0.211 nan 8.310 nan 0.000 0.553 203 K N -0.592 119.784 120.400 -0.040 0.000 2.523 203 K HA 0.675 5.090 4.320 0.158 0.000 0.257 203 K C 0.302 176.800 176.600 -0.171 0.000 0.932 203 K CA -0.056 56.091 56.287 -0.234 0.000 0.812 203 K CB 1.905 34.030 32.500 -0.625 0.000 1.326 203 K HN 0.162 nan 8.250 nan 0.000 0.433 204 A N 2.875 125.642 122.820 -0.088 0.000 1.933 204 A HA -0.127 4.288 4.320 0.158 0.000 0.218 204 A C 1.674 179.251 177.584 -0.012 0.000 1.175 204 A CA 1.362 53.385 52.037 -0.022 0.000 0.628 204 A CB -0.370 18.626 19.000 -0.006 0.000 0.814 204 A HN 0.704 nan 8.150 nan 0.000 0.444 205 I N -0.105 120.435 120.570 -0.050 0.000 2.454 205 I HA -0.222 4.042 4.170 0.158 0.000 0.254 205 I C 2.011 178.217 176.117 0.149 0.000 1.156 205 I CA 1.466 62.782 61.300 0.027 0.000 1.433 205 I CB -0.517 37.497 38.000 0.023 0.000 1.082 205 I HN 0.513 nan 8.210 nan 0.000 0.432 206 H N -0.493 118.616 119.070 0.065 0.000 2.462 206 H HA -0.011 4.641 4.556 0.158 0.000 0.292 206 H C 1.549 176.896 175.328 0.033 0.000 1.049 206 H CA 0.684 56.777 56.048 0.076 0.000 1.334 206 H CB 0.241 30.085 29.762 0.137 0.000 1.404 206 H HN 0.205 nan 8.280 nan 0.000 0.544 207 K N 0.488 120.971 120.400 0.138 0.000 2.365 207 K HA 0.135 4.550 4.320 0.158 0.000 0.195 207 K C 0.749 177.369 176.600 0.032 0.000 1.079 207 K CA -0.138 56.186 56.287 0.061 0.000 0.979 207 K CB 0.542 33.072 32.500 0.050 0.000 0.929 207 K HN 0.165 nan 8.250 nan 0.000 0.523 208 I N 2.807 123.399 120.570 0.037 0.000 2.648 208 I HA -0.139 4.126 4.170 0.158 0.000 0.284 208 I C -0.357 175.766 176.117 0.011 0.000 1.153 208 I CA 0.939 62.251 61.300 0.020 0.000 1.426 208 I CB 0.323 38.336 38.000 0.021 0.000 1.381 208 I HN 0.318 nan 8.210 nan 0.000 0.571 209 D N 4.467 124.865 120.400 -0.002 0.000 2.911 209 D HA -0.162 4.572 4.640 0.158 0.000 0.199 209 D C -0.485 175.801 176.300 -0.024 0.000 1.041 209 D CA 0.886 54.880 54.000 -0.011 0.000 1.013 209 D CB -0.907 39.891 40.800 -0.004 0.000 1.093 209 D HN 0.198 nan 8.370 nan 0.000 0.431 210 I N 1.350 121.902 120.570 -0.030 0.000 2.354 210 I HA 0.315 4.580 4.170 0.158 0.000 0.292 210 I C -1.667 174.399 176.117 -0.085 0.000 0.989 210 I CA -2.051 59.218 61.300 -0.051 0.000 1.188 210 I CB 0.379 38.353 38.000 -0.043 0.000 1.342 210 I HN -0.309 nan 8.210 nan 0.000 0.457 211 P HA 0.164 nan 4.420 nan 0.000 0.266 211 P C -0.076 177.077 177.300 -0.245 0.000 1.193 211 P CA 0.252 63.248 63.100 -0.172 0.000 0.770 211 P CB 0.893 32.479 31.700 -0.189 0.000 0.836 212 S N 0.833 116.353 115.700 -0.299 0.000 2.851 212 S HA 0.738 5.303 4.470 0.158 0.000 0.317 212 S C -1.496 172.762 174.600 -0.570 0.000 1.144 212 S CA -0.661 57.325 58.200 -0.357 0.000 0.862 212 S CB 0.414 63.503 63.200 -0.185 0.000 1.259 212 S HN 0.211 nan 8.310 nan 0.000 0.564 213 F N 1.402 121.071 119.950 -0.467 0.000 2.508 213 F HA 0.344 4.965 4.527 0.157 0.000 0.325 213 F C -0.089 175.454 175.800 -0.428 0.000 1.090 213 F CA -0.743 56.869 58.000 -0.647 0.000 0.945 213 F CB 1.447 39.469 39.000 -1.630 0.000 1.156 213 F HN 0.468 nan 8.300 nan 0.000 0.463 214 D N 3.411 123.845 120.400 0.057 0.000 2.508 214 D HA 0.061 4.795 4.640 0.158 0.000 0.224 214 D C -1.272 175.331 176.300 0.504 0.000 1.171 214 D CA 0.099 54.234 54.000 0.224 0.000 1.006 214 D CB -0.107 40.828 40.800 0.227 0.000 1.073 214 D HN 0.154 nan 8.370 nan 0.000 0.513 215 W N 3.478 124.863 121.300 0.142 0.000 2.706 215 W HA 0.404 5.158 4.660 0.156 0.000 0.346 215 W C -2.054 174.284 176.519 -0.301 0.000 1.071 215 W CA -3.035 54.267 57.345 -0.072 0.000 1.206 215 W CB 0.439 29.852 29.460 -0.078 0.000 1.413 215 W HN 0.179 nan 8.180 nan 0.000 0.542 216 P HA 0.263 nan 4.420 nan 0.000 0.271 216 P C -0.479 176.652 177.300 -0.282 0.000 1.216 216 P CA 0.295 63.006 63.100 -0.649 0.000 0.771 216 P CB 1.104 32.238 31.700 -0.944 0.000 0.864 217 I N 1.895 122.330 120.570 -0.225 0.000 2.411 217 I HA 0.478 4.743 4.170 0.158 0.000 0.284 217 I C 0.295 176.265 176.117 -0.245 0.000 1.012 217 I CA -0.858 60.287 61.300 -0.258 0.000 1.119 217 I CB 1.786 39.586 38.000 -0.334 0.000 1.261 217 I HN 0.295 nan 8.210 nan 0.000 0.448 218 A N 8.431 131.043 122.820 -0.346 0.000 2.295 218 A HA 0.847 5.262 4.320 0.158 0.000 0.318 218 A C -2.567 174.988 177.584 -0.048 0.000 1.134 218 A CA -1.688 50.179 52.037 -0.283 0.000 0.827 218 A CB 0.478 19.156 19.000 -0.536 0.000 1.136 218 A HN 0.412 nan 8.150 nan 0.000 0.493 219 P HA 0.215 nan 4.420 nan 0.000 0.276 219 P C -0.975 176.604 177.300 0.465 0.000 1.230 219 P CA 0.133 63.366 63.100 0.221 0.000 0.776 219 P CB 0.454 32.222 31.700 0.114 0.000 0.888 220 F N 5.222 125.351 119.950 0.299 0.000 2.394 220 F HA 0.422 5.041 4.527 0.154 0.000 0.340 220 F C -1.964 173.787 175.800 -0.081 0.000 1.105 220 F CA -2.548 55.514 58.000 0.102 0.000 1.124 220 F CB 0.629 39.648 39.000 0.031 0.000 1.145 220 F HN 0.201 nan 8.300 nan 0.000 0.505 221 P HA 0.007 nan 4.420 nan 0.000 0.264 221 P C -1.133 176.040 177.300 -0.211 0.000 1.183 221 P CA 0.152 62.920 63.100 -0.552 0.000 0.763 221 P CB 0.378 31.495 31.700 -0.972 0.000 0.807 222 R N 4.249 124.694 120.500 -0.093 0.000 2.247 222 R HA 0.304 4.739 4.340 0.158 0.000 0.329 222 R C -0.273 175.989 176.300 -0.064 0.000 1.014 222 R CA -0.580 55.520 56.100 -0.001 0.000 0.907 222 R CB -0.011 30.307 30.300 0.030 0.000 1.146 222 R HN 0.505 nan 8.270 nan 0.000 0.499 223 L N 4.094 125.284 121.223 -0.055 0.000 2.439 223 L HA 0.210 4.645 4.340 0.158 0.000 0.269 223 L C 0.388 177.115 176.870 -0.238 0.000 1.179 223 L CA 0.242 54.965 54.840 -0.195 0.000 0.828 223 L CB 0.565 42.461 42.059 -0.273 0.000 1.106 223 L HN 0.426 nan 8.230 nan 0.000 0.467 224 K N 2.299 122.445 120.400 -0.423 0.000 2.123 224 K HA 0.540 4.954 4.320 0.158 0.000 0.259 224 K C -1.460 174.832 176.600 -0.513 0.000 0.960 224 K CA -0.587 55.382 56.287 -0.530 0.000 0.872 224 K CB 1.597 33.433 32.500 -1.108 0.000 1.079 224 K HN 0.239 nan 8.250 nan 0.000 0.440 225 Y N 0.896 121.143 120.300 -0.088 0.000 2.524 225 Y HA 0.324 4.978 4.550 0.174 0.000 0.344 225 Y C -2.042 174.033 175.900 0.292 0.000 1.012 225 Y CA -2.484 55.697 58.100 0.135 0.000 1.068 225 Y CB 1.096 39.607 38.460 0.085 0.000 1.249 225 Y HN 0.491 nan 8.280 nan 0.000 0.468 226 P HA 0.192 nan 4.420 nan 0.000 0.274 226 P C 0.485 177.934 177.300 0.249 0.000 1.231 226 P CA -0.235 63.068 63.100 0.338 0.000 0.790 226 P CB 0.958 32.785 31.700 0.212 0.000 0.951 227 L N 1.059 122.357 121.223 0.125 0.000 2.131 227 L HA -0.212 4.223 4.340 0.158 0.000 0.210 227 L C 1.838 178.741 176.870 0.054 0.000 1.092 227 L CA 1.658 56.503 54.840 0.009 0.000 0.759 227 L CB -0.799 41.245 42.059 -0.025 0.000 0.903 227 L HN 0.437 nan 8.230 nan 0.000 0.435 228 E N -0.085 120.147 120.200 0.054 0.000 2.427 228 E HA -0.145 4.299 4.350 0.158 0.000 0.196 228 E C 1.359 177.939 176.600 -0.034 0.000 1.028 228 E CA 0.625 57.035 56.400 0.017 0.000 0.864 228 E CB -0.206 29.505 29.700 0.018 0.000 0.813 228 E HN 0.473 nan 8.360 nan 0.000 0.514 229 E N -0.438 119.719 120.200 -0.071 0.000 2.474 229 E HA 0.133 4.578 4.350 0.158 0.000 0.195 229 E C -0.309 175.947 176.600 -0.573 0.000 1.039 229 E CA 0.029 56.246 56.400 -0.305 0.000 0.881 229 E CB 0.202 29.671 29.700 -0.385 0.000 0.970 229 E HN 0.274 nan 8.360 nan 0.000 0.486 230 F N -0.566 119.363 119.950 -0.034 0.000 2.677 230 F HA 0.136 4.760 4.527 0.161 0.000 0.388 230 F C 1.091 176.856 175.800 -0.058 0.000 1.400 230 F CA -0.299 57.672 58.000 -0.048 0.000 1.162 230 F CB 0.718 39.675 39.000 -0.071 0.000 1.135 230 F HN -0.161 nan 8.300 nan 0.000 0.516 231 V N -0.141 119.807 119.914 0.058 0.000 2.261 231 V HA -0.292 3.923 4.120 0.158 0.000 0.246 231 V C 2.300 178.414 176.094 0.032 0.000 1.047 231 V CA 2.127 64.446 62.300 0.031 0.000 1.015 231 V CB -0.515 31.313 31.823 0.008 0.000 0.642 231 V HN 0.301 nan 8.190 nan 0.000 0.446 232 K N -0.755 119.665 120.400 0.032 0.000 2.057 232 K HA -0.166 4.248 4.320 0.158 0.000 0.206 232 K C 2.099 178.724 176.600 0.042 0.000 1.050 232 K CA 1.504 57.808 56.287 0.029 0.000 0.935 232 K CB -0.463 32.050 32.500 0.022 0.000 0.715 232 K HN 0.707 nan 8.250 nan 0.000 0.439 233 E N 0.675 120.926 120.200 0.086 0.000 2.077 233 E HA -0.084 4.360 4.350 0.158 0.000 0.193 233 E C 2.023 178.635 176.600 0.020 0.000 0.989 233 E CA 1.334 57.785 56.400 0.085 0.000 0.800 233 E CB -0.231 29.587 29.700 0.198 0.000 0.746 233 E HN 0.277 nan 8.360 nan 0.000 0.452 234 N N 0.419 119.126 118.700 0.012 0.000 2.188 234 N HA -0.123 4.712 4.740 0.158 0.000 0.184 234 N C 1.652 177.129 175.510 -0.056 0.000 1.018 234 N CA 0.831 53.846 53.050 -0.057 0.000 0.858 234 N CB -0.137 38.303 38.487 -0.078 0.000 0.989 234 N HN 0.251 nan 8.380 nan 0.000 0.426 235 Q N 0.389 120.176 119.800 -0.023 0.000 2.096 235 Q HA -0.192 4.242 4.340 0.158 0.000 0.204 235 Q C 2.512 178.501 176.000 -0.018 0.000 0.982 235 Q CA 2.247 58.040 55.803 -0.017 0.000 0.850 235 Q CB -0.310 28.427 28.738 -0.002 0.000 0.901 235 Q HN 0.607 nan 8.270 nan 0.000 0.422 236 Q N 0.931 120.724 119.800 -0.012 0.000 2.167 236 Q HA -0.199 4.235 4.340 0.158 0.000 0.202 236 Q C 1.635 177.621 176.000 -0.022 0.000 0.970 236 Q CA 1.724 57.521 55.803 -0.009 0.000 0.855 236 Q CB -0.504 28.235 28.738 0.002 0.000 0.911 236 Q HN 0.473 nan 8.270 nan 0.000 0.438 237 E N 0.671 120.844 120.200 -0.045 0.000 2.047 237 E HA -0.165 4.279 4.350 0.158 0.000 0.191 237 E C 1.906 178.451 176.600 -0.093 0.000 0.987 237 E CA 1.743 58.101 56.400 -0.071 0.000 0.799 237 E CB -0.128 29.511 29.700 -0.102 0.000 0.752 237 E HN 0.779 nan 8.360 nan 0.000 0.449 238 E N -0.115 120.016 120.200 -0.114 0.000 2.110 238 E HA -0.163 4.282 4.350 0.158 0.000 0.193 238 E C 2.034 178.656 176.600 0.036 0.000 0.988 238 E CA 0.914 57.252 56.400 -0.103 0.000 0.804 238 E CB -0.203 29.443 29.700 -0.090 0.000 0.745 238 E HN 0.420 nan 8.360 nan 0.000 0.458 239 A N 1.661 124.489 122.820 0.013 0.000 1.930 239 A HA -0.188 4.226 4.320 0.158 0.000 0.217 239 A C 2.106 179.702 177.584 0.020 0.000 1.175 239 A CA 1.375 53.423 52.037 0.019 0.000 0.627 239 A CB -0.428 18.575 19.000 0.005 0.000 0.815 239 A HN 0.100 nan 8.150 nan 0.000 0.443 240 R N -0.540 119.966 120.500 0.010 0.000 2.081 240 R HA -0.153 4.281 4.340 0.158 0.000 0.235 240 R C 2.022 178.340 176.300 0.031 0.000 1.131 240 R CA 2.012 58.119 56.100 0.012 0.000 0.960 240 R CB -0.732 29.570 30.300 0.002 0.000 0.856 240 R HN 0.515 nan 8.270 nan 0.000 0.436 241 C N 0.683 120.010 119.300 0.045 0.000 2.446 241 C HA 0.002 4.556 4.460 0.158 0.000 0.277 241 C C 2.631 177.713 174.990 0.153 0.000 1.275 241 C CA 0.415 59.496 59.018 0.105 0.000 1.727 241 C CB -0.877 26.917 27.740 0.090 0.000 2.010 241 C HN 0.504 nan 8.230 nan 0.000 0.486 242 L N 1.069 122.377 121.223 0.141 0.000 2.046 242 L HA -0.100 4.335 4.340 0.158 0.000 0.208 242 L C 3.040 179.921 176.870 0.018 0.000 1.077 242 L CA 2.109 56.984 54.840 0.059 0.000 0.747 242 L CB -1.028 41.022 42.059 -0.015 0.000 0.896 242 L HN 0.504 nan 8.230 nan 0.000 0.432 243 E N 0.502 120.713 120.200 0.019 0.000 2.077 243 E HA -0.261 4.184 4.350 0.158 0.000 0.193 243 E C 1.947 178.546 176.600 -0.002 0.000 0.989 243 E CA 1.583 57.986 56.400 0.006 0.000 0.800 243 E CB -0.635 29.070 29.700 0.008 0.000 0.746 243 E HN 0.649 nan 8.360 nan 0.000 0.452 244 E N -0.164 120.042 120.200 0.009 0.000 2.150 244 E HA -0.057 4.387 4.350 0.158 0.000 0.193 244 E C 2.299 178.877 176.600 -0.037 0.000 0.985 244 E CA 0.878 57.275 56.400 -0.005 0.000 0.814 244 E CB 0.013 29.718 29.700 0.008 0.000 0.752 244 E HN 0.391 nan 8.360 nan 0.000 0.466 245 V N 1.363 121.258 119.914 -0.031 0.000 2.261 245 V HA -0.289 3.926 4.120 0.158 0.000 0.246 245 V C 2.322 178.347 176.094 -0.116 0.000 1.047 245 V CA 2.149 64.397 62.300 -0.086 0.000 1.015 245 V CB -0.385 31.425 31.823 -0.022 0.000 0.642 245 V HN 0.270 nan 8.190 nan 0.000 0.446 246 E N -0.204 119.938 120.200 -0.096 0.000 2.077 246 E HA -0.248 4.197 4.350 0.158 0.000 0.193 246 E C 1.893 178.402 176.600 -0.152 0.000 0.989 246 E CA 1.451 57.757 56.400 -0.157 0.000 0.800 246 E CB -0.087 29.576 29.700 -0.063 0.000 0.746 246 E HN 0.593 nan 8.360 nan 0.000 0.452 247 D N 0.352 120.708 120.400 -0.074 0.000 2.149 247 D HA -0.174 4.561 4.640 0.158 0.000 0.198 247 D C 2.010 178.291 176.300 -0.032 0.000 0.990 247 D CA 0.843 54.818 54.000 -0.042 0.000 0.839 247 D CB -0.140 40.652 40.800 -0.014 0.000 0.948 247 D HN 0.271 nan 8.370 nan 0.000 0.460 248 L N 0.242 121.436 121.223 -0.049 0.000 2.109 248 L HA -0.075 4.360 4.340 0.158 0.000 0.207 248 L C 2.464 179.324 176.870 -0.016 0.000 1.086 248 L CA 0.503 55.335 54.840 -0.013 0.000 0.760 248 L CB -0.171 41.824 42.059 -0.107 0.000 0.910 248 L HN 0.001 nan 8.230 nan 0.000 0.437 249 I N -1.083 119.407 120.570 -0.132 0.000 2.226 249 I HA -0.269 3.996 4.170 0.158 0.000 0.245 249 I C 2.407 178.469 176.117 -0.091 0.000 1.100 249 I CA 1.052 62.254 61.300 -0.165 0.000 1.374 249 I CB -0.295 37.495 38.000 -0.351 0.000 1.057 249 I HN 0.003 nan 8.210 nan 0.000 0.413 250 V N 1.003 120.852 119.914 -0.108 0.000 2.343 250 V HA -0.301 3.914 4.120 0.158 0.000 0.247 250 V C 2.531 178.634 176.094 0.014 0.000 1.051 250 V CA 1.930 64.210 62.300 -0.033 0.000 1.036 250 V CB -0.702 31.108 31.823 -0.021 0.000 0.654 250 V HN 0.428 nan 8.190 nan 0.000 0.451 251 K N -0.904 119.522 120.400 0.042 0.000 2.057 251 K HA -0.198 4.216 4.320 0.158 0.000 0.207 251 K C 2.146 178.754 176.600 0.014 0.000 1.049 251 K CA 1.792 58.104 56.287 0.042 0.000 0.931 251 K CB -0.226 32.325 32.500 0.085 0.000 0.714 251 K HN 0.473 nan 8.250 nan 0.000 0.440 252 Y N 0.231 120.503 120.300 -0.047 0.000 2.457 252 Y HA -0.101 4.544 4.550 0.158 0.000 0.292 252 Y C 2.745 178.618 175.900 -0.045 0.000 1.125 252 Y CA 0.769 58.846 58.100 -0.039 0.000 1.254 252 Y CB -0.229 38.199 38.460 -0.054 0.000 1.012 252 Y HN -0.027 nan 8.280 nan 0.000 0.555 253 R N 0.748 121.282 120.500 0.057 0.000 2.073 253 R HA -0.127 4.307 4.340 0.158 0.000 0.234 253 R C 2.039 178.341 176.300 0.003 0.000 1.134 253 R CA 1.902 58.012 56.100 0.016 0.000 0.952 253 R CB -0.553 29.760 30.300 0.022 0.000 0.850 253 R HN 0.442 nan 8.270 nan 0.000 0.433 254 K N 0.171 120.565 120.400 -0.010 0.000 2.097 254 K HA -0.029 4.385 4.320 0.158 0.000 0.205 254 K C 2.304 178.876 176.600 -0.047 0.000 1.050 254 K CA 1.804 58.077 56.287 -0.023 0.000 0.938 254 K CB -0.129 32.355 32.500 -0.027 0.000 0.718 254 K HN 0.272 nan 8.250 nan 0.000 0.442 255 K N 0.893 121.234 120.400 -0.097 0.000 2.555 255 K HA -0.018 4.396 4.320 0.158 0.000 0.193 255 K C -0.123 176.447 176.600 -0.049 0.000 1.032 255 K CA 0.458 56.670 56.287 -0.126 0.000 1.004 255 K CB 0.065 32.383 32.500 -0.302 0.000 0.804 255 K HN 0.058 nan 8.250 nan 0.000 0.496 256 K N 0.362 120.759 120.400 -0.005 0.000 3.117 256 K HA -0.197 4.217 4.320 0.158 0.000 0.269 256 K C -0.868 175.790 176.600 0.097 0.000 1.098 256 K CA 0.802 57.118 56.287 0.049 0.000 0.785 256 K CB -1.268 31.262 32.500 0.049 0.000 1.242 256 K HN 0.187 nan 8.250 nan 0.000 0.491 257 K N 1.062 121.517 120.400 0.092 0.000 3.163 257 K HA 0.116 4.530 4.320 0.158 0.000 0.186 257 K C -0.475 176.190 176.600 0.108 0.000 1.111 257 K CA -0.338 56.053 56.287 0.174 0.000 0.918 257 K CB 1.055 33.704 32.500 0.249 0.000 1.059 257 K HN 0.029 nan 8.250 nan 0.000 0.558 258 T N 1.118 115.643 114.554 -0.049 0.000 2.891 258 T HA -0.048 4.397 4.350 0.158 0.000 0.296 258 T C 0.618 175.074 174.700 -0.406 0.000 1.025 258 T CA 0.041 61.960 62.100 -0.300 0.000 1.149 258 T CB 0.579 69.059 68.868 -0.646 0.000 1.007 258 T HN 0.013 nan 8.240 nan 0.000 0.528 259 V N 3.989 123.711 119.914 -0.320 0.000 2.381 259 V HA 0.211 4.426 4.120 0.158 0.000 0.257 259 V C 1.331 177.146 176.094 -0.466 0.000 1.057 259 V CA 0.066 62.160 62.300 -0.343 0.000 1.013 259 V CB -0.121 31.560 31.823 -0.236 0.000 1.069 259 V HN 1.140 nan 8.190 nan 0.000 0.484 260 A N 4.193 126.704 122.820 -0.515 0.000 2.016 260 A HA 0.515 4.930 4.320 0.158 0.000 0.217 260 A C 1.171 178.707 177.584 -0.080 0.000 1.162 260 A CA 1.032 52.773 52.037 -0.494 0.000 0.662 260 A CB 0.024 18.899 19.000 -0.209 0.000 0.812 260 A HN 0.986 nan 8.150 nan 0.000 0.450 261 G N -1.548 107.141 108.800 -0.185 0.000 2.677 261 G HA2 0.533 4.587 3.960 0.158 0.000 0.291 261 G HA3 0.533 4.587 3.960 0.158 0.000 0.291 261 G C -1.379 173.443 174.900 -0.131 0.000 1.435 261 G CA -0.605 44.433 45.100 -0.103 0.000 0.826 261 G HN 0.099 nan 8.290 nan 0.000 0.491 262 I N 1.067 121.643 120.570 0.011 0.000 2.406 262 I HA 0.479 4.743 4.170 0.158 0.000 0.290 262 I C -0.548 175.625 176.117 0.094 0.000 0.999 262 I CA -0.763 60.590 61.300 0.088 0.000 1.124 262 I CB 2.085 40.256 38.000 0.286 0.000 1.289 262 I HN 0.371 nan 8.210 nan 0.000 0.441 263 I N 7.224 127.861 120.570 0.111 0.000 2.441 263 I HA 0.682 4.947 4.170 0.158 0.000 0.295 263 I C -1.393 174.992 176.117 0.446 0.000 0.994 263 I CA -0.559 60.838 61.300 0.162 0.000 1.144 263 I CB 1.806 39.827 38.000 0.035 0.000 1.314 263 I HN 0.377 nan 8.210 nan 0.000 0.445 264 V N 6.653 126.794 119.914 0.379 0.000 3.048 264 V HA 0.399 4.614 4.120 0.158 0.000 0.303 264 V C -1.117 175.132 176.094 0.259 0.000 1.214 264 V CA -0.456 62.091 62.300 0.411 0.000 0.984 264 V CB 2.592 34.684 31.823 0.448 0.000 1.054 264 V HN 0.834 nan 8.190 nan 0.000 0.430 265 E N 6.085 126.377 120.200 0.153 0.000 2.266 265 E HA 0.347 4.791 4.350 0.158 0.000 0.277 265 E C -1.938 174.750 176.600 0.146 0.000 1.018 265 E CA -1.577 54.860 56.400 0.061 0.000 0.840 265 E CB 1.605 31.260 29.700 -0.074 0.000 1.082 265 E HN 0.489 nan 8.360 nan 0.000 0.395 266 P HA -0.109 nan 4.420 nan 0.000 0.218 266 P C -0.287 176.999 177.300 -0.024 0.000 1.148 266 P CA 1.315 64.321 63.100 -0.156 0.000 0.822 266 P CB 0.300 31.899 31.700 -0.169 0.000 0.784 267 I N -1.338 119.156 120.570 -0.126 0.000 2.534 267 I HA 0.187 4.452 4.170 0.158 0.000 0.288 267 I C -0.195 175.809 176.117 -0.188 0.000 1.077 267 I CA -0.887 60.280 61.300 -0.222 0.000 1.051 267 I CB 2.278 39.958 38.000 -0.534 0.000 1.234 267 I HN -0.306 nan 8.210 nan 0.000 0.425 268 Q N 3.719 123.357 119.800 -0.270 0.000 2.286 268 Q HA 0.224 4.659 4.340 0.158 0.000 0.267 268 Q C 0.260 176.214 176.000 -0.077 0.000 1.028 268 Q CA -0.080 55.572 55.803 -0.253 0.000 0.901 268 Q CB 1.492 29.957 28.738 -0.454 0.000 1.183 268 Q HN 0.714 nan 8.270 nan 0.000 0.392 269 S N 2.387 118.084 115.700 -0.005 0.000 2.338 269 S HA -0.070 4.494 4.470 0.158 0.000 0.197 269 S C 1.318 175.899 174.600 -0.031 0.000 0.990 269 S CA 0.123 58.347 58.200 0.040 0.000 0.920 269 S CB 0.121 63.365 63.200 0.073 0.000 0.903 269 S HN 0.591 nan 8.310 nan 0.000 0.542 270 E N 1.349 121.504 120.200 -0.076 0.000 2.160 270 E HA -0.082 4.363 4.350 0.158 0.000 0.195 270 E C 1.949 178.546 176.600 -0.006 0.000 0.991 270 E CA 1.052 57.383 56.400 -0.115 0.000 0.810 270 E CB -0.805 28.681 29.700 -0.356 0.000 0.742 270 E HN 0.555 nan 8.360 nan 0.000 0.466 271 G N -0.174 108.647 108.800 0.035 0.000 2.679 271 G HA2 0.116 4.171 3.960 0.158 0.000 0.212 271 G HA3 0.116 4.171 3.960 0.158 0.000 0.212 271 G C 0.920 175.829 174.900 0.016 0.000 1.137 271 G CA 0.551 45.679 45.100 0.047 0.000 0.787 271 G HN 0.416 nan 8.290 nan 0.000 0.534 272 G N -0.064 108.734 108.800 -0.004 0.000 2.223 272 G HA2 -0.002 4.052 3.960 0.158 0.000 0.200 272 G HA3 -0.002 4.052 3.960 0.158 0.000 0.200 272 G C -0.189 174.725 174.900 0.023 0.000 1.061 272 G CA -0.043 45.056 45.100 -0.002 0.000 0.790 272 G HN 0.233 nan 8.290 nan 0.000 0.498 273 D N 0.298 120.715 120.400 0.028 0.000 2.735 273 D HA -0.144 4.590 4.640 0.158 0.000 0.235 273 D C 0.250 176.628 176.300 0.131 0.000 1.175 273 D CA 1.195 55.251 54.000 0.093 0.000 0.683 273 D CB -0.673 40.218 40.800 0.152 0.000 1.008 273 D HN 0.571 nan 8.370 nan 0.000 0.416 274 N N 1.582 120.304 118.700 0.036 0.000 2.422 274 N HA 0.129 4.963 4.740 0.158 0.000 0.264 274 N C 0.101 175.713 175.510 0.170 0.000 1.063 274 N CA 0.064 53.207 53.050 0.156 0.000 0.959 274 N CB 0.754 39.304 38.487 0.105 0.000 1.087 274 N HN 0.372 nan 8.380 nan 0.000 0.483 275 H N 0.311 119.590 119.070 0.349 0.000 2.525 275 H HA 0.693 5.341 4.556 0.153 0.000 0.340 275 H C -0.357 175.138 175.328 0.279 0.000 1.168 275 H CA -0.701 55.559 56.048 0.354 0.000 1.247 275 H CB 2.028 31.958 29.762 0.280 0.000 1.568 275 H HN 0.585 nan 8.280 nan 0.000 0.536 276 A N 1.124 124.152 122.820 0.346 0.000 2.566 276 A HA 0.416 4.831 4.320 0.158 0.000 0.292 276 A C -0.201 177.497 177.584 0.189 0.000 1.112 276 A CA -0.642 51.369 52.037 -0.043 0.000 0.707 276 A CB 1.240 19.760 19.000 -0.801 0.000 1.302 276 A HN 0.716 nan 8.150 nan 0.000 0.409 277 S N 0.181 115.918 115.700 0.061 0.000 2.584 277 S HA 0.166 4.731 4.470 0.158 0.000 0.270 277 S C 0.096 174.859 174.600 0.271 0.000 1.346 277 S CA 0.296 58.589 58.200 0.154 0.000 1.018 277 S CB 0.531 63.775 63.200 0.074 0.000 0.899 277 S HN 0.546 nan 8.310 nan 0.000 0.542 278 D N 0.988 121.550 120.400 0.270 0.000 2.178 278 D HA -0.119 4.615 4.640 0.158 0.000 0.201 278 D C 1.418 177.778 176.300 0.100 0.000 0.980 278 D CA 1.641 55.801 54.000 0.266 0.000 0.842 278 D CB -0.549 40.446 40.800 0.324 0.000 0.948 278 D HN 0.863 nan 8.370 nan 0.000 0.472 279 D N -0.266 120.186 120.400 0.087 0.000 2.123 279 D HA -0.206 4.528 4.640 0.158 0.000 0.196 279 D C 1.901 178.170 176.300 -0.051 0.000 0.992 279 D CA 0.700 54.712 54.000 0.020 0.000 0.833 279 D CB -0.272 40.547 40.800 0.032 0.000 0.954 279 D HN 0.157 nan 8.370 nan 0.000 0.455 280 F N -0.207 119.620 119.950 -0.205 0.000 2.095 280 F HA -0.142 4.483 4.527 0.163 0.000 0.298 280 F C 1.761 177.276 175.800 -0.475 0.000 1.104 280 F CA 1.472 59.253 58.000 -0.366 0.000 1.232 280 F CB -0.547 38.141 39.000 -0.521 0.000 0.987 280 F HN -0.027 nan 8.300 nan 0.000 0.475 281 F N 0.509 120.168 119.950 -0.484 0.000 2.234 281 F HA -0.062 4.558 4.527 0.155 0.000 0.299 281 F C 2.535 177.855 175.800 -0.801 0.000 1.087 281 F CA 1.252 58.731 58.000 -0.868 0.000 1.340 281 F CB -0.538 37.544 39.000 -1.529 0.000 1.031 281 F HN -0.186 nan 8.300 nan 0.000 0.500 282 R N 0.471 120.739 120.500 -0.386 0.000 2.081 282 R HA -0.153 4.282 4.340 0.158 0.000 0.235 282 R C 2.069 178.202 176.300 -0.279 0.000 1.131 282 R CA 1.447 57.407 56.100 -0.233 0.000 0.960 282 R CB -0.348 29.901 30.300 -0.086 0.000 0.856 282 R HN 0.273 nan 8.270 nan 0.000 0.436 283 K N 0.351 120.560 120.400 -0.318 0.000 2.097 283 K HA -0.113 4.302 4.320 0.158 0.000 0.205 283 K C 2.022 178.384 176.600 -0.395 0.000 1.050 283 K CA 0.750 56.857 56.287 -0.300 0.000 0.938 283 K CB -0.168 32.179 32.500 -0.255 0.000 0.718 283 K HN 0.004 nan 8.250 nan 0.000 0.442 284 L N 1.596 122.459 121.223 -0.601 0.000 2.046 284 L HA -0.151 4.283 4.340 0.158 0.000 0.208 284 L C 2.277 178.749 176.870 -0.663 0.000 1.077 284 L CA 1.653 56.140 54.840 -0.589 0.000 0.747 284 L CB -0.377 41.265 42.059 -0.695 0.000 0.896 284 L HN 0.061 nan 8.230 nan 0.000 0.432 285 R N -0.211 119.776 120.500 -0.855 0.000 2.081 285 R HA -0.169 4.266 4.340 0.158 0.000 0.235 285 R C 1.833 177.846 176.300 -0.478 0.000 1.131 285 R CA 1.883 57.376 56.100 -1.011 0.000 0.960 285 R CB -0.596 29.328 30.300 -0.627 0.000 0.856 285 R HN 0.448 nan 8.270 nan 0.000 0.436 286 D N 0.364 120.579 120.400 -0.309 0.000 2.144 286 D HA -0.120 4.615 4.640 0.158 0.000 0.199 286 D C 1.977 178.202 176.300 -0.126 0.000 0.984 286 D CA 1.000 54.898 54.000 -0.171 0.000 0.834 286 D CB -0.180 40.540 40.800 -0.133 0.000 0.955 286 D HN 0.291 nan 8.370 nan 0.000 0.465 287 I N 0.150 120.637 120.570 -0.139 0.000 2.252 287 I HA -0.240 4.024 4.170 0.158 0.000 0.245 287 I C 2.478 178.629 176.117 0.057 0.000 1.102 287 I CA 0.684 61.977 61.300 -0.011 0.000 1.385 287 I CB -0.125 37.850 38.000 -0.041 0.000 1.064 287 I HN -0.075 nan 8.210 nan 0.000 0.414 288 S N 0.539 116.200 115.700 -0.065 0.000 2.353 288 S HA -0.257 4.307 4.470 0.158 0.000 0.222 288 S C 2.270 176.922 174.600 0.086 0.000 1.035 288 S CA 1.661 59.873 58.200 0.019 0.000 1.025 288 S CB -0.250 62.913 63.200 -0.061 0.000 0.902 288 S HN 0.329 nan 8.310 nan 0.000 0.440 289 R N 0.925 121.436 120.500 0.019 0.000 2.081 289 R HA -0.088 4.347 4.340 0.158 0.000 0.235 289 R C 2.443 178.767 176.300 0.040 0.000 1.131 289 R CA 1.781 57.916 56.100 0.058 0.000 0.960 289 R CB -0.361 29.948 30.300 0.015 0.000 0.856 289 R HN 0.380 nan 8.270 nan 0.000 0.436 290 K N -0.505 119.882 120.400 -0.022 0.000 2.103 290 K HA -0.178 4.237 4.320 0.158 0.000 0.207 290 K C 1.014 177.458 176.600 -0.260 0.000 1.048 290 K CA 1.543 57.742 56.287 -0.146 0.000 0.930 290 K CB -0.054 32.328 32.500 -0.197 0.000 0.716 290 K HN 0.434 nan 8.250 nan 0.000 0.444 291 H N -1.349 117.747 119.070 0.044 0.000 2.520 291 H HA 0.133 4.784 4.556 0.158 0.000 0.284 291 H C 0.762 176.166 175.328 0.127 0.000 1.037 291 H CA 0.648 56.733 56.048 0.061 0.000 1.168 291 H CB 0.933 30.716 29.762 0.036 0.000 1.497 291 H HN 0.549 nan 8.280 nan 0.000 0.547 292 G N 1.320 110.253 108.800 0.222 0.000 2.179 292 G HA2 -0.301 3.754 3.960 0.158 0.000 0.257 292 G HA3 -0.301 3.754 3.960 0.158 0.000 0.257 292 G C 0.209 175.429 174.900 0.535 0.000 1.010 292 G CA 0.338 45.630 45.100 0.319 0.000 0.736 292 G HN 0.416 nan 8.290 nan 0.000 0.513 293 C N 1.159 120.702 119.300 0.404 0.000 2.435 293 C HA 0.769 5.324 4.460 0.158 0.000 0.375 293 C C 1.336 176.544 174.990 0.364 0.000 1.281 293 C CA -0.386 58.851 59.018 0.365 0.000 1.963 293 C CB 0.362 28.212 27.740 0.183 0.000 2.490 293 C HN 1.144 nan 8.230 nan 0.000 0.557 294 A N 3.001 126.030 122.820 0.349 0.000 2.511 294 A HA 0.407 4.821 4.320 0.158 0.000 0.242 294 A C -0.513 177.137 177.584 0.109 0.000 1.069 294 A CA 0.077 52.160 52.037 0.077 0.000 0.763 294 A CB -0.042 18.908 19.000 -0.082 0.000 1.001 294 A HN 0.774 nan 8.150 nan 0.000 0.498 295 F N 3.449 123.332 119.950 -0.112 0.000 2.371 295 F HA 0.447 5.068 4.527 0.157 0.000 0.363 295 F C -0.279 175.458 175.800 -0.106 0.000 1.122 295 F CA -1.064 56.904 58.000 -0.053 0.000 1.129 295 F CB 0.826 39.824 39.000 -0.003 0.000 1.173 295 F HN 0.469 nan 8.300 nan 0.000 0.489 296 L N 7.607 128.622 121.223 -0.346 0.000 2.276 296 L HA 0.517 4.951 4.340 0.158 0.000 0.286 296 L C -1.287 175.345 176.870 -0.397 0.000 1.024 296 L CA -0.644 53.997 54.840 -0.333 0.000 0.826 296 L CB 1.030 42.974 42.059 -0.191 0.000 1.211 296 L HN 0.290 nan 8.230 nan 0.000 0.422 297 V N 3.970 123.668 119.914 -0.360 0.000 2.370 297 V HA 0.210 4.425 4.120 0.158 0.000 0.279 297 V C -0.185 175.860 176.094 -0.082 0.000 1.029 297 V CA -0.603 61.558 62.300 -0.233 0.000 0.870 297 V CB 1.547 33.232 31.823 -0.230 0.000 0.984 297 V HN 0.600 nan 8.190 nan 0.000 0.451 298 D N 4.256 124.669 120.400 0.021 0.000 2.428 298 D HA 0.198 4.932 4.640 0.158 0.000 0.221 298 D C 0.543 176.884 176.300 0.068 0.000 1.123 298 D CA -0.179 53.863 54.000 0.070 0.000 0.869 298 D CB 1.036 41.944 40.800 0.180 0.000 1.032 298 D HN 0.585 nan 8.370 nan 0.000 0.506 299 E N 2.890 123.151 120.200 0.101 0.000 2.496 299 E HA 0.049 4.494 4.350 0.158 0.000 0.200 299 E C 1.647 178.390 176.600 0.238 0.000 1.016 299 E CA -0.110 56.393 56.400 0.171 0.000 0.962 299 E CB 1.013 30.873 29.700 0.267 0.000 1.071 299 E HN 0.330 nan 8.360 nan 0.000 0.457 300 V N 0.972 120.993 119.914 0.177 0.000 2.324 300 V HA -0.318 3.897 4.120 0.158 0.000 0.250 300 V C 2.366 178.545 176.094 0.142 0.000 1.060 300 V CA 2.229 64.629 62.300 0.168 0.000 1.042 300 V CB -0.241 31.648 31.823 0.111 0.000 0.650 300 V HN 0.323 nan 8.190 nan 0.000 0.450 301 Q N -0.944 118.928 119.800 0.121 0.000 2.396 301 Q HA -0.072 4.362 4.340 0.158 0.000 0.220 301 Q C 2.190 178.304 176.000 0.191 0.000 0.900 301 Q CA 1.078 56.959 55.803 0.130 0.000 0.925 301 Q CB 0.285 29.100 28.738 0.129 0.000 1.065 301 Q HN 0.811 nan 8.270 nan 0.000 0.535 302 T N -2.708 111.898 114.554 0.088 0.000 3.043 302 T HA 0.176 4.620 4.350 0.158 0.000 0.263 302 T C 0.971 175.656 174.700 -0.024 0.000 1.094 302 T CA 0.285 62.339 62.100 -0.076 0.000 1.127 302 T CB 0.019 68.731 68.868 -0.261 0.000 0.905 302 T HN 0.204 nan 8.240 nan 0.000 0.490 303 G N -0.292 108.572 108.800 0.106 0.000 2.527 303 G HA2 0.438 4.493 3.960 0.158 0.000 0.248 303 G HA3 0.438 4.493 3.960 0.158 0.000 0.248 303 G C 0.933 175.667 174.900 -0.278 0.000 1.231 303 G CA -0.185 44.969 45.100 0.090 0.000 0.838 303 G HN 1.195 nan 8.290 nan 0.000 0.570 304 G N -1.133 107.149 108.800 -0.864 0.000 2.138 304 G HA2 0.279 4.333 3.960 0.158 0.000 0.193 304 G HA3 0.279 4.333 3.960 0.158 0.000 0.193 304 G C 1.225 175.560 174.900 -0.942 0.000 0.998 304 G CA 0.789 45.238 45.100 -1.085 0.000 0.668 304 G HN 2.558 nan 8.290 nan 0.000 0.516 305 G N -0.900 107.411 108.800 -0.815 0.000 2.232 305 G HA2 -0.039 4.016 3.960 0.158 0.000 0.226 305 G HA3 -0.039 4.016 3.960 0.158 0.000 0.226 305 G C 1.830 176.579 174.900 -0.252 0.000 0.996 305 G CA 1.528 46.307 45.100 -0.535 0.000 0.626 305 G HN 2.229 nan 8.290 nan 0.000 0.509 306 S N 0.540 116.136 115.700 -0.174 0.000 2.442 306 S HA -0.047 4.518 4.470 0.158 0.000 0.236 306 S C 2.216 176.838 174.600 0.037 0.000 1.007 306 S CA 2.266 60.440 58.200 -0.042 0.000 0.965 306 S CB -0.690 62.522 63.200 0.021 0.000 0.773 306 S HN 1.565 nan 8.310 nan 0.000 0.504 307 T N -3.071 111.496 114.554 0.023 0.000 3.148 307 T HA 0.492 4.936 4.350 0.158 0.000 0.253 307 T C 1.585 176.388 174.700 0.171 0.000 1.134 307 T CA 0.746 62.907 62.100 0.102 0.000 1.051 307 T CB -0.218 68.698 68.868 0.080 0.000 0.959 307 T HN 1.144 nan 8.240 nan 0.000 0.525 308 G N 0.893 109.716 108.800 0.038 0.000 2.213 308 G HA2 -0.154 3.901 3.960 0.158 0.000 0.226 308 G HA3 -0.154 3.901 3.960 0.158 0.000 0.226 308 G C -0.058 174.772 174.900 -0.116 0.000 0.992 308 G CA -0.141 44.958 45.100 -0.002 0.000 0.632 308 G HN 0.624 nan 8.290 nan 0.000 0.511 309 K N -0.636 119.652 120.400 -0.187 0.000 2.328 309 K HA 0.618 5.033 4.320 0.158 0.000 0.246 309 K C 0.414 176.857 176.600 -0.263 0.000 0.955 309 K CA -1.055 55.080 56.287 -0.253 0.000 0.817 309 K CB 1.743 34.001 32.500 -0.403 0.000 1.208 309 K HN -0.016 nan 8.250 nan 0.000 0.432 310 F N 0.641 120.344 119.950 -0.411 0.000 2.065 310 F HA -0.141 4.482 4.527 0.160 0.000 0.298 310 F C 0.092 175.396 175.800 -0.828 0.000 1.112 310 F CA 1.629 59.235 58.000 -0.656 0.000 1.212 310 F CB 0.235 38.753 39.000 -0.803 0.000 0.975 310 F HN 0.460 nan 8.300 nan 0.000 0.476 311 W N -1.185 120.029 121.300 -0.142 0.000 2.478 311 W HA 0.536 5.289 4.660 0.156 0.000 0.318 311 W C 0.916 177.173 176.519 -0.437 0.000 1.062 311 W CA -0.534 56.610 57.345 -0.335 0.000 1.210 311 W CB 1.051 30.176 29.460 -0.559 0.000 1.325 311 W HN -0.085 nan 8.180 nan 0.000 0.496 312 A N 1.850 124.604 122.820 -0.110 0.000 1.978 312 A HA -0.282 4.133 4.320 0.158 0.000 0.220 312 A C 1.901 179.300 177.584 -0.309 0.000 1.170 312 A CA 2.051 54.022 52.037 -0.110 0.000 0.636 312 A CB -1.226 17.672 19.000 -0.170 0.000 0.810 312 A HN 0.875 nan 8.150 nan 0.000 0.448 313 H N -1.091 117.616 119.070 -0.607 0.000 2.491 313 H HA -0.004 4.646 4.556 0.157 0.000 0.290 313 H C 1.438 176.204 175.328 -0.936 0.000 1.050 313 H CA 1.195 56.340 56.048 -1.505 0.000 1.309 313 H CB -0.288 28.529 29.762 -1.575 0.000 1.392 313 H HN 0.620 nan 8.280 nan 0.000 0.554 314 E N 0.652 120.487 120.200 -0.608 0.000 2.209 314 E HA -0.175 4.269 4.350 0.158 0.000 0.196 314 E C 1.895 178.421 176.600 -0.124 0.000 0.993 314 E CA 0.685 56.914 56.400 -0.285 0.000 0.819 314 E CB -0.121 29.403 29.700 -0.294 0.000 0.745 314 E HN 0.708 nan 8.360 nan 0.000 0.477 315 H N -0.878 118.100 119.070 -0.153 0.000 2.457 315 H HA -0.149 4.502 4.556 0.160 0.000 0.297 315 H C 1.571 177.032 175.328 0.221 0.000 1.092 315 H CA 1.105 57.172 56.048 0.032 0.000 1.309 315 H CB -0.028 29.776 29.762 0.071 0.000 1.382 315 H HN 0.392 nan 8.280 nan 0.000 0.535 316 W N 0.262 121.694 121.300 0.220 0.000 2.392 316 W HA 0.048 4.801 4.660 0.155 0.000 0.279 316 W C 1.731 178.336 176.519 0.142 0.000 1.225 316 W CA 1.172 58.629 57.345 0.186 0.000 1.233 316 W CB -0.862 28.714 29.460 0.194 0.000 1.122 316 W HN 0.339 nan 8.180 nan 0.000 0.561 317 G N 0.317 109.300 108.800 0.304 0.000 2.160 317 G HA2 -0.282 3.772 3.960 0.158 0.000 0.244 317 G HA3 -0.282 3.772 3.960 0.158 0.000 0.244 317 G C -0.124 174.883 174.900 0.179 0.000 1.022 317 G CA -0.127 45.087 45.100 0.190 0.000 0.741 317 G HN 0.179 nan 8.290 nan 0.000 0.508 318 L N -0.090 121.268 121.223 0.226 0.000 2.325 318 L HA 0.422 4.856 4.340 0.158 0.000 0.279 318 L C 1.004 177.951 176.870 0.128 0.000 1.054 318 L CA -1.038 53.913 54.840 0.184 0.000 0.804 318 L CB 1.000 43.207 42.059 0.248 0.000 1.200 318 L HN -0.062 nan 8.230 nan 0.000 0.436 319 D N 0.277 120.731 120.400 0.090 0.000 2.224 319 D HA -0.088 4.647 4.640 0.158 0.000 0.205 319 D C 0.330 176.664 176.300 0.057 0.000 0.965 319 D CA 1.302 55.339 54.000 0.062 0.000 0.852 319 D CB 0.197 41.025 40.800 0.047 0.000 0.947 319 D HN 0.425 nan 8.370 nan 0.000 0.494 320 D N -0.317 120.125 120.400 0.070 0.000 2.441 320 D HA 0.117 4.852 4.640 0.158 0.000 0.287 320 D C -1.901 174.456 176.300 0.095 0.000 1.198 320 D CA -1.873 52.164 54.000 0.062 0.000 0.894 320 D CB 1.335 42.168 40.800 0.056 0.000 1.070 320 D HN -0.083 nan 8.370 nan 0.000 0.499 321 P HA 0.176 nan 4.420 nan 0.000 0.224 321 P C -0.071 177.372 177.300 0.238 0.000 1.157 321 P CA 0.437 63.639 63.100 0.169 0.000 0.799 321 P CB 0.638 32.292 31.700 -0.077 0.000 0.809 322 A N -0.952 121.919 122.820 0.085 0.000 2.544 322 A HA 0.388 4.802 4.320 0.158 0.000 0.291 322 A C -0.227 177.332 177.584 -0.041 0.000 1.055 322 A CA -0.464 51.639 52.037 0.111 0.000 0.651 322 A CB -0.031 18.908 19.000 -0.101 0.000 1.296 322 A HN -0.221 nan 8.150 nan 0.000 0.431 323 D N -0.737 119.581 120.400 -0.137 0.000 2.262 323 D HA 0.243 4.977 4.640 0.158 0.000 0.212 323 D C 0.221 176.215 176.300 -0.510 0.000 0.964 323 D CA 1.501 55.257 54.000 -0.407 0.000 0.875 323 D CB 0.685 41.039 40.800 -0.743 0.000 0.996 323 D HN 0.292 nan 8.370 nan 0.000 0.497 324 V N 1.216 120.885 119.914 -0.409 0.000 2.841 324 V HA 0.420 4.634 4.120 0.158 0.000 0.310 324 V C -0.650 175.331 176.094 -0.188 0.000 1.090 324 V CA -0.730 61.409 62.300 -0.269 0.000 0.930 324 V CB 3.072 34.652 31.823 -0.406 0.000 1.014 324 V HN -0.009 nan 8.190 nan 0.000 0.425 325 M N 4.033 123.606 119.600 -0.046 0.000 2.213 325 M HA 0.510 5.084 4.480 0.158 0.000 0.286 325 M C -0.443 175.910 176.300 0.088 0.000 1.008 325 M CA -0.205 55.063 55.300 -0.053 0.000 0.937 325 M CB 2.141 34.652 32.600 -0.148 0.000 1.600 325 M HN 0.954 nan 8.290 nan 0.000 0.450 326 T N 1.558 116.118 114.554 0.011 0.000 2.934 326 T HA 0.837 5.281 4.350 0.158 0.000 0.283 326 T C -0.539 174.237 174.700 0.126 0.000 1.005 326 T CA -0.487 61.604 62.100 -0.015 0.000 1.041 326 T CB 1.278 70.072 68.868 -0.123 0.000 1.042 326 T HN 0.573 nan 8.240 nan 0.000 0.505 327 F N -1.918 118.085 119.950 0.089 0.000 2.713 327 F HA 0.879 5.500 4.527 0.157 0.000 0.311 327 F C -0.420 175.461 175.800 0.135 0.000 1.141 327 F CA -1.017 57.087 58.000 0.172 0.000 0.939 327 F CB 1.336 40.535 39.000 0.331 0.000 1.325 327 F HN 0.900 nan 8.300 nan 0.000 0.453 328 S N -0.297 115.637 115.700 0.391 0.000 2.764 328 S HA 0.485 5.049 4.470 0.158 0.000 0.289 328 S C -0.582 174.135 174.600 0.195 0.000 1.235 328 S CA -0.069 58.275 58.200 0.240 0.000 1.081 328 S CB 0.297 63.542 63.200 0.075 0.000 1.319 328 S HN 1.038 nan 8.310 nan 0.000 0.492 329 K N 0.134 120.589 120.400 0.091 0.000 4.777 329 K HA -0.305 4.109 4.320 0.158 0.000 0.247 329 K C 1.141 177.746 176.600 0.008 0.000 0.718 329 K CA 1.673 57.974 56.287 0.024 0.000 0.778 329 K CB -1.570 30.931 32.500 0.003 0.000 0.780 329 K HN 0.484 nan 8.250 nan 0.000 0.811 330 K N 0.644 121.036 120.400 -0.013 0.000 2.160 330 K HA -0.019 4.395 4.320 0.158 0.000 0.206 330 K C 1.915 178.504 176.600 -0.018 0.000 1.047 330 K CA 2.039 58.291 56.287 -0.059 0.000 0.930 330 K CB -0.022 32.405 32.500 -0.123 0.000 0.720 330 K HN 0.249 nan 8.250 nan 0.000 0.450 331 M N 0.017 119.663 119.600 0.076 0.000 2.659 331 M HA 0.036 4.610 4.480 0.158 0.000 0.243 331 M C 0.536 176.907 176.300 0.118 0.000 1.111 331 M CA 0.778 56.157 55.300 0.132 0.000 1.070 331 M CB -0.393 32.390 32.600 0.305 0.000 1.525 331 M HN 0.185 nan 8.290 nan 0.000 0.517 332 M N -2.650 116.994 119.600 0.073 0.000 2.825 332 M HA -0.230 4.344 4.480 0.158 0.000 0.154 332 M C 0.820 177.161 176.300 0.068 0.000 0.687 332 M CA 2.128 57.456 55.300 0.047 0.000 0.590 332 M CB -2.404 30.214 32.600 0.030 0.000 2.159 332 M HN 0.399 nan 8.290 nan 0.000 0.262 333 T N 0.747 115.377 114.554 0.127 0.000 2.950 333 T HA 0.716 5.160 4.350 0.158 0.000 0.288 333 T C 0.494 175.317 174.700 0.204 0.000 1.035 333 T CA 0.168 62.347 62.100 0.132 0.000 1.028 333 T CB 1.991 70.937 68.868 0.130 0.000 1.109 333 T HN 0.545 nan 8.240 nan 0.000 0.514 334 G N -0.315 108.517 108.800 0.055 0.000 2.532 334 G HA2 0.728 4.782 3.960 0.158 0.000 0.291 334 G HA3 0.728 4.782 3.960 0.158 0.000 0.291 334 G C 0.235 174.855 174.900 -0.467 0.000 1.349 334 G CA -0.186 44.815 45.100 -0.166 0.000 1.038 334 G HN 1.387 nan 8.290 nan 0.000 0.518 335 G N -2.233 105.996 108.800 -0.950 0.000 2.369 335 G HA2 0.536 4.590 3.960 0.158 0.000 0.293 335 G HA3 0.536 4.590 3.960 0.158 0.000 0.293 335 G C -1.290 173.064 174.900 -0.910 0.000 1.301 335 G CA -0.228 44.358 45.100 -0.857 0.000 0.913 335 G HN 1.728 nan 8.290 nan 0.000 0.540 336 F N -1.845 117.809 119.950 -0.495 0.000 2.604 336 F HA 0.786 5.408 4.527 0.158 0.000 0.316 336 F C -0.935 174.854 175.800 -0.018 0.000 1.136 336 F CA -1.852 56.016 58.000 -0.220 0.000 0.989 336 F CB 0.828 39.701 39.000 -0.211 0.000 1.258 336 F HN 0.433 nan 8.300 nan 0.000 0.451 337 F N 2.474 122.589 119.950 0.275 0.000 2.410 337 F HA 0.583 5.205 4.527 0.157 0.000 0.334 337 F C 0.616 176.557 175.800 0.235 0.000 1.134 337 F CA 0.288 58.367 58.000 0.131 0.000 1.227 337 F CB 0.707 39.695 39.000 -0.020 0.000 1.194 337 F HN 0.818 nan 8.300 nan 0.000 0.571 338 H N -1.862 117.315 119.070 0.179 0.000 2.981 338 H HA 0.492 5.142 4.556 0.157 0.000 0.327 338 H C -1.467 173.899 175.328 0.063 0.000 1.342 338 H CA -1.573 54.510 56.048 0.057 0.000 1.123 338 H CB 0.933 30.737 29.762 0.070 0.000 1.851 338 H HN 0.357 nan 8.280 nan 0.000 0.531 339 K N -0.080 120.393 120.400 0.121 0.000 2.295 339 K HA 0.157 4.571 4.320 0.158 0.000 0.270 339 K C 1.354 178.084 176.600 0.216 0.000 1.011 339 K CA 0.532 56.909 56.287 0.150 0.000 0.953 339 K CB 0.839 33.472 32.500 0.223 0.000 0.956 339 K HN 0.859 nan 8.250 nan 0.000 0.477 340 E N 2.532 122.807 120.200 0.125 0.000 2.130 340 E HA -0.282 4.162 4.350 0.158 0.000 0.196 340 E C 1.653 178.363 176.600 0.183 0.000 0.998 340 E CA 2.207 58.675 56.400 0.113 0.000 0.806 340 E CB -0.841 28.902 29.700 0.071 0.000 0.738 340 E HN 0.838 nan 8.360 nan 0.000 0.459 341 E N -1.339 118.982 120.200 0.202 0.000 2.333 341 E HA -0.077 4.367 4.350 0.158 0.000 0.198 341 E C 1.438 178.099 176.600 0.102 0.000 1.007 341 E CA 0.994 57.484 56.400 0.151 0.000 0.845 341 E CB -0.363 29.415 29.700 0.130 0.000 0.766 341 E HN 0.572 nan 8.360 nan 0.000 0.507 342 F N 1.437 121.478 119.950 0.152 0.000 2.797 342 F HA 0.195 4.817 4.527 0.158 0.000 0.302 342 F C 1.233 177.204 175.800 0.286 0.000 1.130 342 F CA -0.251 57.844 58.000 0.159 0.000 1.387 342 F CB 0.049 39.059 39.000 0.017 0.000 1.107 342 F HN -0.133 nan 8.300 nan 0.000 0.577 343 R N 2.685 123.443 120.500 0.430 0.000 2.480 343 R HA 0.038 4.472 4.340 0.158 0.000 0.303 343 R C -2.397 174.060 176.300 0.262 0.000 0.985 343 R CA -1.365 54.948 56.100 0.356 0.000 1.051 343 R CB 0.008 30.441 30.300 0.221 0.000 0.935 343 R HN -0.076 nan 8.270 nan 0.000 0.410 344 P HA -0.069 nan 4.420 nan 0.000 0.264 344 P C -0.143 177.252 177.300 0.158 0.000 1.183 344 P CA 0.035 63.255 63.100 0.201 0.000 0.763 344 P CB 0.522 32.334 31.700 0.187 0.000 0.807 345 N N 2.048 120.837 118.700 0.148 0.000 2.331 345 N HA -0.056 4.779 4.740 0.158 0.000 0.180 345 N C 0.167 175.732 175.510 0.093 0.000 1.019 345 N CA 0.674 53.787 53.050 0.104 0.000 0.881 345 N CB -0.139 38.398 38.487 0.082 0.000 0.972 345 N HN 0.386 nan 8.380 nan 0.000 0.435 346 A N 0.475 123.367 122.820 0.121 0.000 2.515 346 A HA 0.674 5.089 4.320 0.158 0.000 0.296 346 A C -2.685 174.953 177.584 0.091 0.000 1.094 346 A CA -1.403 50.700 52.037 0.109 0.000 0.718 346 A CB 1.400 20.492 19.000 0.152 0.000 1.307 346 A HN 0.107 nan 8.150 nan 0.000 0.408 347 P HA 0.334 nan 4.420 nan 0.000 0.274 347 P C -0.663 176.614 177.300 -0.039 0.000 1.256 347 P CA 0.318 63.347 63.100 -0.119 0.000 0.795 347 P CB 0.040 31.538 31.700 -0.335 0.000 1.038 348 Y N -2.653 117.638 120.300 -0.016 0.000 4.668 348 Y HA -0.262 4.383 4.550 0.157 0.000 0.234 348 Y C 1.761 177.667 175.900 0.010 0.000 1.056 348 Y CA 0.640 58.649 58.100 -0.152 0.000 2.025 348 Y CB -1.896 36.408 38.460 -0.260 0.000 1.613 348 Y HN 0.374 nan 8.280 nan 0.000 0.653 349 R N -0.154 120.457 120.500 0.185 0.000 2.102 349 R HA 0.236 4.671 4.340 0.158 0.000 0.208 349 R C 0.263 176.687 176.300 0.206 0.000 1.131 349 R CA 0.356 56.564 56.100 0.180 0.000 1.054 349 R CB 0.522 30.925 30.300 0.172 0.000 0.954 349 R HN 0.000 nan 8.270 nan 0.000 0.465 350 I N 1.785 122.486 120.570 0.218 0.000 2.297 350 I HA 0.299 4.563 4.170 0.158 0.000 0.291 350 I C -0.792 175.494 176.117 0.282 0.000 1.033 350 I CA -0.186 61.249 61.300 0.225 0.000 1.253 350 I CB 0.433 38.560 38.000 0.211 0.000 1.396 350 I HN 0.027 nan 8.210 nan 0.000 0.476 351 F N 6.374 126.367 119.950 0.071 0.000 2.725 351 F HA 0.410 5.031 4.527 0.158 0.000 0.311 351 F C -1.170 174.659 175.800 0.049 0.000 1.121 351 F CA -0.626 57.407 58.000 0.054 0.000 0.978 351 F CB 1.475 40.530 39.000 0.091 0.000 1.274 351 F HN 0.656 nan 8.300 nan 0.000 0.440 352 N N 0.129 118.607 118.700 -0.370 0.000 3.308 352 N HA 0.341 5.176 4.740 0.158 0.000 0.276 352 N C -0.496 174.770 175.510 -0.405 0.000 1.533 352 N CA -0.223 52.725 53.050 -0.169 0.000 0.878 352 N CB 0.974 39.420 38.487 -0.069 0.000 1.566 352 N HN 0.282 nan 8.380 nan 0.000 0.546 353 T N -1.070 113.326 114.554 -0.264 0.000 2.622 353 T HA -0.080 4.364 4.350 0.158 0.000 0.266 353 T C 0.261 174.789 174.700 -0.287 0.000 1.047 353 T CA 1.674 63.559 62.100 -0.358 0.000 1.159 353 T CB -0.261 68.194 68.868 -0.689 0.000 0.863 353 T HN 0.488 nan 8.240 nan 0.000 0.422 354 W N 0.149 121.363 121.300 -0.143 0.000 2.735 354 W HA 0.490 5.244 4.660 0.157 0.000 0.264 354 W C 0.606 177.029 176.519 -0.160 0.000 1.233 354 W CA -0.570 56.696 57.345 -0.132 0.000 1.408 354 W CB -0.826 28.587 29.460 -0.078 0.000 1.038 354 W HN 0.115 nan 8.180 nan 0.000 0.603 355 L N 0.936 122.184 121.223 0.043 0.000 3.660 355 L HA -0.245 4.190 4.340 0.158 0.000 0.440 355 L C 0.933 177.813 176.870 0.017 0.000 1.262 355 L CA 1.057 55.876 54.840 -0.036 0.000 0.837 355 L CB -1.883 40.091 42.059 -0.141 0.000 1.689 355 L HN 0.264 nan 8.230 nan 0.000 0.890 356 G N -0.896 107.937 108.800 0.055 0.000 2.466 356 G HA2 -0.042 4.013 3.960 0.158 0.000 0.218 356 G HA3 -0.042 4.013 3.960 0.158 0.000 0.218 356 G C -0.928 173.974 174.900 0.004 0.000 1.237 356 G CA 0.132 45.254 45.100 0.036 0.000 0.954 356 G HN 0.467 nan 8.290 nan 0.000 0.580 357 D N -0.459 119.932 120.400 -0.015 0.000 2.804 357 D HA 0.495 5.229 4.640 0.158 0.000 0.209 357 D C -1.882 174.391 176.300 -0.047 0.000 1.314 357 D CA -0.989 52.961 54.000 -0.083 0.000 0.894 357 D CB 1.760 42.477 40.800 -0.140 0.000 1.615 357 D HN 0.032 nan 8.370 nan 0.000 0.571 358 P HA -0.142 nan 4.420 nan 0.000 0.218 358 P C 1.418 178.640 177.300 -0.130 0.000 1.148 358 P CA 1.399 64.482 63.100 -0.029 0.000 0.822 358 P CB 0.227 31.903 31.700 -0.040 0.000 0.784 359 S N -0.689 114.875 115.700 -0.227 0.000 2.383 359 S HA -0.172 4.393 4.470 0.158 0.000 0.229 359 S C 1.852 176.355 174.600 -0.163 0.000 1.030 359 S CA 1.081 59.057 58.200 -0.372 0.000 1.002 359 S CB -0.862 62.089 63.200 -0.415 0.000 0.829 359 S HN 0.020 nan 8.310 nan 0.000 0.467 360 K N 1.983 122.339 120.400 -0.074 0.000 2.103 360 K HA 0.130 4.545 4.320 0.158 0.000 0.204 360 K C 1.822 178.416 176.600 -0.010 0.000 1.052 360 K CA 1.031 57.308 56.287 -0.016 0.000 0.945 360 K CB -0.936 31.564 32.500 0.001 0.000 0.722 360 K HN 0.410 nan 8.250 nan 0.000 0.443 361 N N 1.418 120.109 118.700 -0.016 0.000 2.166 361 N HA -0.146 4.689 4.740 0.158 0.000 0.186 361 N C 1.740 177.227 175.510 -0.039 0.000 1.019 361 N CA 0.589 53.629 53.050 -0.017 0.000 0.856 361 N CB -0.409 38.072 38.487 -0.010 0.000 0.993 361 N HN 0.063 nan 8.380 nan 0.000 0.426 362 L N 0.864 122.048 121.223 -0.065 0.000 2.046 362 L HA -0.042 4.393 4.340 0.158 0.000 0.208 362 L C 1.854 178.709 176.870 -0.024 0.000 1.077 362 L CA 1.405 56.204 54.840 -0.067 0.000 0.747 362 L CB -0.505 41.468 42.059 -0.144 0.000 0.896 362 L HN 0.112 nan 8.230 nan 0.000 0.432 363 L N -1.365 119.856 121.223 -0.005 0.000 2.056 363 L HA -0.171 4.264 4.340 0.158 0.000 0.207 363 L C 2.489 179.357 176.870 -0.004 0.000 1.078 363 L CA 0.973 55.827 54.840 0.023 0.000 0.749 363 L CB -0.738 41.350 42.059 0.048 0.000 0.901 363 L HN 0.353 nan 8.230 nan 0.000 0.433 364 L N 0.458 121.676 121.223 -0.008 0.000 2.083 364 L HA -0.138 4.296 4.340 0.158 0.000 0.209 364 L C 2.647 179.502 176.870 -0.025 0.000 1.083 364 L CA 1.911 56.744 54.840 -0.011 0.000 0.752 364 L CB -0.677 41.385 42.059 0.005 0.000 0.899 364 L HN 0.143 nan 8.230 nan 0.000 0.433 365 A N -0.694 122.107 122.820 -0.031 0.000 1.908 365 A HA -0.275 4.140 4.320 0.158 0.000 0.218 365 A C 2.273 179.835 177.584 -0.035 0.000 1.181 365 A CA 1.910 53.923 52.037 -0.040 0.000 0.627 365 A CB -0.741 18.233 19.000 -0.042 0.000 0.818 365 A HN 0.547 nan 8.150 nan 0.000 0.445 366 E N -0.255 119.930 120.200 -0.026 0.000 2.106 366 E HA -0.081 4.363 4.350 0.158 0.000 0.192 366 E C 1.857 178.423 176.600 -0.056 0.000 0.984 366 E CA 1.247 57.632 56.400 -0.026 0.000 0.806 366 E CB -0.407 29.291 29.700 -0.004 0.000 0.750 366 E HN 0.239 nan 8.360 nan 0.000 0.458 367 V N 0.747 120.620 119.914 -0.069 0.000 2.287 367 V HA -0.285 3.929 4.120 0.158 0.000 0.248 367 V C 2.391 178.446 176.094 -0.065 0.000 1.053 367 V CA 2.000 64.240 62.300 -0.101 0.000 1.027 367 V CB -0.451 31.322 31.823 -0.084 0.000 0.646 367 V HN 0.329 nan 8.190 nan 0.000 0.447 368 I N 0.223 120.774 120.570 -0.031 0.000 2.226 368 I HA -0.265 3.999 4.170 0.158 0.000 0.245 368 I C 2.508 178.604 176.117 -0.034 0.000 1.100 368 I CA 1.832 63.124 61.300 -0.014 0.000 1.374 368 I CB -0.535 37.432 38.000 -0.056 0.000 1.057 368 I HN 0.466 nan 8.210 nan 0.000 0.413 369 N N 1.405 120.080 118.700 -0.041 0.000 2.104 369 N HA -0.208 4.626 4.740 0.158 0.000 0.190 369 N C 1.971 177.468 175.510 -0.022 0.000 1.024 369 N CA 1.336 54.367 53.050 -0.032 0.000 0.853 369 N CB 0.157 38.630 38.487 -0.024 0.000 1.008 369 N HN 0.183 nan 8.380 nan 0.000 0.424 370 I N 1.619 122.169 120.570 -0.033 0.000 2.252 370 I HA -0.208 4.057 4.170 0.158 0.000 0.245 370 I C 2.355 178.459 176.117 -0.021 0.000 1.102 370 I CA 0.790 62.074 61.300 -0.026 0.000 1.385 370 I CB -0.954 36.986 38.000 -0.099 0.000 1.064 370 I HN 0.204 nan 8.210 nan 0.000 0.414 371 I N 0.734 121.285 120.570 -0.031 0.000 2.208 371 I HA -0.323 3.941 4.170 0.158 0.000 0.245 371 I C 2.522 178.637 176.117 -0.004 0.000 1.097 371 I CA 1.511 62.801 61.300 -0.016 0.000 1.363 371 I CB -0.269 37.736 38.000 0.009 0.000 1.051 371 I HN 0.215 nan 8.210 nan 0.000 0.413 372 K N 0.357 120.752 120.400 -0.009 0.000 2.044 372 K HA -0.100 4.315 4.320 0.158 0.000 0.204 372 K C 2.636 179.230 176.600 -0.009 0.000 1.049 372 K CA 1.390 57.667 56.287 -0.016 0.000 0.945 372 K CB -0.262 32.217 32.500 -0.036 0.000 0.724 372 K HN 0.264 nan 8.250 nan 0.000 0.440 373 R N 1.750 122.248 120.500 -0.004 0.000 2.092 373 R HA -0.061 4.373 4.340 0.158 0.000 0.231 373 R C 1.661 177.970 176.300 0.015 0.000 1.119 373 R CA 1.378 57.481 56.100 0.005 0.000 0.970 373 R CB -0.701 29.605 30.300 0.010 0.000 0.864 373 R HN 0.128 nan 8.270 nan 0.000 0.440 374 E N 0.195 120.408 120.200 0.021 0.000 2.465 374 E HA 0.043 4.487 4.350 0.158 0.000 0.191 374 E C -0.452 176.163 176.600 0.026 0.000 1.053 374 E CA 0.322 56.741 56.400 0.032 0.000 0.869 374 E CB 0.011 29.741 29.700 0.050 0.000 0.977 374 E HN 0.598 nan 8.360 nan 0.000 0.483 375 D N 0.179 120.587 120.400 0.014 0.000 2.723 375 D HA -0.202 4.532 4.640 0.158 0.000 0.236 375 D C 0.523 176.831 176.300 0.014 0.000 1.138 375 D CA 0.248 54.255 54.000 0.011 0.000 0.676 375 D CB -1.235 39.575 40.800 0.017 0.000 1.069 375 D HN 0.232 nan 8.370 nan 0.000 0.430 376 L N -0.400 120.825 121.223 0.004 0.000 2.313 376 L HA -0.038 4.396 4.340 0.158 0.000 0.214 376 L C 2.468 179.325 176.870 -0.021 0.000 1.119 376 L CA 0.313 55.151 54.840 -0.004 0.000 0.809 376 L CB -0.298 41.748 42.059 -0.021 0.000 0.933 376 L HN 0.328 nan 8.230 nan 0.000 0.449 377 L N -0.789 120.415 121.223 -0.031 0.000 1.994 377 L HA -0.191 4.244 4.340 0.158 0.000 0.208 377 L C 2.712 179.573 176.870 -0.015 0.000 1.071 377 L CA 1.325 56.136 54.840 -0.048 0.000 0.745 377 L CB -0.664 41.363 42.059 -0.054 0.000 0.892 377 L HN 0.178 nan 8.230 nan 0.000 0.431 378 S N -0.070 115.632 115.700 0.004 0.000 2.382 378 S HA -0.198 4.367 4.470 0.158 0.000 0.228 378 S C 1.715 176.357 174.600 0.071 0.000 1.027 378 S CA 1.707 59.927 58.200 0.033 0.000 0.991 378 S CB -0.496 62.721 63.200 0.030 0.000 0.823 378 S HN 0.446 nan 8.310 nan 0.000 0.469 379 N N 1.813 120.551 118.700 0.064 0.000 2.166 379 N HA -0.069 4.765 4.740 0.158 0.000 0.186 379 N C 1.585 177.131 175.510 0.059 0.000 1.019 379 N CA 1.323 54.425 53.050 0.087 0.000 0.856 379 N CB -0.371 38.157 38.487 0.068 0.000 0.993 379 N HN 0.341 nan 8.380 nan 0.000 0.426 380 A N 0.152 122.995 122.820 0.040 0.000 1.930 380 A HA 0.108 4.523 4.320 0.158 0.000 0.217 380 A C 2.336 179.947 177.584 0.046 0.000 1.175 380 A CA 1.628 53.688 52.037 0.038 0.000 0.627 380 A CB -1.155 17.847 19.000 0.003 0.000 0.815 380 A HN 0.448 nan 8.150 nan 0.000 0.443 381 A N -0.597 122.258 122.820 0.059 0.000 1.902 381 A HA -0.165 4.249 4.320 0.158 0.000 0.217 381 A C 2.086 179.728 177.584 0.097 0.000 1.181 381 A CA 2.172 54.258 52.037 0.081 0.000 0.623 381 A CB -0.836 18.216 19.000 0.086 0.000 0.818 381 A HN 0.778 nan 8.150 nan 0.000 0.443 382 H N 0.097 119.192 119.070 0.041 0.000 2.299 382 H HA 0.141 4.792 4.556 0.159 0.000 0.302 382 H C 2.106 177.454 175.328 0.034 0.000 1.078 382 H CA 2.020 58.088 56.048 0.034 0.000 1.323 382 H CB -0.637 29.140 29.762 0.026 0.000 1.381 382 H HN 0.316 nan 8.280 nan 0.000 0.498 383 A N 0.231 122.742 122.820 -0.515 0.000 1.933 383 A HA -0.008 4.407 4.320 0.158 0.000 0.218 383 A C 2.709 180.237 177.584 -0.094 0.000 1.175 383 A CA 1.423 53.207 52.037 -0.422 0.000 0.628 383 A CB -1.377 17.505 19.000 -0.197 0.000 0.814 383 A HN 0.629 nan 8.150 nan 0.000 0.444 384 G N -0.544 108.252 108.800 -0.007 0.000 2.422 384 G HA2 -0.230 3.824 3.960 0.158 0.000 0.218 384 G HA3 -0.230 3.824 3.960 0.158 0.000 0.218 384 G C 1.671 176.563 174.900 -0.015 0.000 1.146 384 G CA 1.140 46.245 45.100 0.009 0.000 0.769 384 G HN 0.548 nan 8.290 nan 0.000 0.547 385 K N -0.253 120.145 120.400 -0.002 0.000 2.057 385 K HA 0.005 4.420 4.320 0.158 0.000 0.206 385 K C 2.639 179.241 176.600 0.004 0.000 1.050 385 K CA 0.915 57.220 56.287 0.030 0.000 0.935 385 K CB -0.160 32.398 32.500 0.096 0.000 0.715 385 K HN 0.201 nan 8.250 nan 0.000 0.439 386 V N 1.521 121.407 119.914 -0.048 0.000 2.343 386 V HA -0.249 3.966 4.120 0.158 0.000 0.247 386 V C 2.170 178.200 176.094 -0.108 0.000 1.051 386 V CA 1.427 63.676 62.300 -0.084 0.000 1.036 386 V CB -0.422 31.289 31.823 -0.187 0.000 0.654 386 V HN 0.314 nan 8.190 nan 0.000 0.451 387 L N -0.122 121.048 121.223 -0.090 0.000 1.989 387 L HA -0.168 4.267 4.340 0.158 0.000 0.211 387 L C 2.224 179.032 176.870 -0.104 0.000 1.071 387 L CA 2.075 56.861 54.840 -0.090 0.000 0.749 387 L CB -0.777 41.210 42.059 -0.120 0.000 0.890 387 L HN 0.283 nan 8.230 nan 0.000 0.431 388 L N -1.032 120.141 121.223 -0.083 0.000 2.046 388 L HA -0.166 4.269 4.340 0.158 0.000 0.208 388 L C 2.344 179.206 176.870 -0.014 0.000 1.077 388 L CA 2.317 57.125 54.840 -0.053 0.000 0.747 388 L CB -0.938 41.106 42.059 -0.025 0.000 0.896 388 L HN 0.347 nan 8.230 nan 0.000 0.432 389 T N -0.689 113.866 114.554 0.000 0.000 2.720 389 T HA -0.135 4.310 4.350 0.158 0.000 0.268 389 T C 1.652 176.369 174.700 0.028 0.000 1.037 389 T CA 1.318 63.433 62.100 0.024 0.000 1.144 389 T CB -0.796 68.095 68.868 0.038 0.000 0.864 389 T HN 0.606 nan 8.240 nan 0.000 0.444 390 G N 1.016 109.827 108.800 0.017 0.000 2.408 390 G HA2 -0.083 3.972 3.960 0.158 0.000 0.217 390 G HA3 -0.083 3.972 3.960 0.158 0.000 0.217 390 G C 1.497 176.421 174.900 0.040 0.000 1.150 390 G CA 0.334 45.458 45.100 0.039 0.000 0.776 390 G HN 0.437 nan 8.290 nan 0.000 0.542 391 L N -0.137 121.094 121.223 0.014 0.000 2.083 391 L HA 0.015 4.449 4.340 0.158 0.000 0.209 391 L C 2.861 179.730 176.870 -0.003 0.000 1.083 391 L CA 0.486 55.322 54.840 -0.008 0.000 0.752 391 L CB -0.368 41.674 42.059 -0.027 0.000 0.899 391 L HN 0.173 nan 8.230 nan 0.000 0.433 392 L N -0.322 120.911 121.223 0.016 0.000 2.083 392 L HA -0.247 4.188 4.340 0.158 0.000 0.209 392 L C 2.228 179.120 176.870 0.037 0.000 1.083 392 L CA 1.413 56.271 54.840 0.030 0.000 0.752 392 L CB -0.504 41.578 42.059 0.038 0.000 0.899 392 L HN 0.301 nan 8.230 nan 0.000 0.433 393 D N 0.212 120.638 120.400 0.042 0.000 2.097 393 D HA -0.188 4.547 4.640 0.158 0.000 0.195 393 D C 2.276 178.613 176.300 0.062 0.000 0.989 393 D CA 1.230 55.258 54.000 0.048 0.000 0.827 393 D CB 0.006 40.840 40.800 0.057 0.000 0.966 393 D HN 0.184 nan 8.370 nan 0.000 0.456 394 L N 0.025 121.299 121.223 0.086 0.000 2.131 394 L HA -0.142 4.293 4.340 0.158 0.000 0.210 394 L C 2.652 179.615 176.870 0.155 0.000 1.092 394 L CA 1.042 55.978 54.840 0.161 0.000 0.759 394 L CB -0.530 41.613 42.059 0.139 0.000 0.903 394 L HN 0.250 nan 8.230 nan 0.000 0.435 395 Q N 0.285 120.124 119.800 0.065 0.000 2.084 395 Q HA -0.219 4.216 4.340 0.158 0.000 0.202 395 Q C 2.283 178.315 176.000 0.053 0.000 0.978 395 Q CA 1.804 57.641 55.803 0.058 0.000 0.844 395 Q CB -0.064 28.696 28.738 0.036 0.000 0.898 395 Q HN 0.491 nan 8.270 nan 0.000 0.426 396 A N 0.536 123.375 122.820 0.031 0.000 1.972 396 A HA -0.141 4.274 4.320 0.158 0.000 0.219 396 A C 1.988 179.539 177.584 -0.056 0.000 1.169 396 A CA 1.444 53.480 52.037 0.000 0.000 0.635 396 A CB -0.275 18.726 19.000 0.002 0.000 0.810 396 A HN 0.337 nan 8.150 nan 0.000 0.446 397 R N -2.731 117.716 120.500 -0.088 0.000 2.210 397 R HA 0.120 4.555 4.340 0.158 0.000 0.203 397 R C -0.471 175.483 176.300 -0.577 0.000 1.010 397 R CA 0.623 56.530 56.100 -0.321 0.000 1.008 397 R CB 0.094 30.179 30.300 -0.359 0.000 0.923 397 R HN 0.593 nan 8.270 nan 0.000 0.469 398 Y N -0.387 119.913 120.300 -0.001 0.000 2.477 398 Y HA 0.257 4.898 4.550 0.152 0.000 0.340 398 Y C -1.857 174.015 175.900 -0.047 0.000 0.987 398 Y CA -2.001 56.089 58.100 -0.016 0.000 1.127 398 Y CB 1.445 39.968 38.460 0.105 0.000 1.139 398 Y HN -0.021 nan 8.280 nan 0.000 0.637 399 P HA -0.201 nan 4.420 nan 0.000 0.226 399 P C 1.169 178.453 177.300 -0.027 0.000 1.153 399 P CA 1.211 64.320 63.100 0.015 0.000 0.777 399 P CB 0.417 32.114 31.700 -0.006 0.000 0.794 400 Q N -0.610 119.091 119.800 -0.164 0.000 2.369 400 Q HA -0.056 4.378 4.340 0.158 0.000 0.206 400 Q C 1.248 177.075 176.000 -0.288 0.000 0.963 400 Q CA 1.248 56.864 55.803 -0.312 0.000 0.894 400 Q CB -0.819 27.598 28.738 -0.536 0.000 0.965 400 Q HN 0.328 nan 8.270 nan 0.000 0.475 401 F N -0.006 120.043 119.950 0.165 0.000 2.747 401 F HA 0.358 4.950 4.527 0.110 0.000 0.305 401 F C 0.697 176.595 175.800 0.163 0.000 1.065 401 F CA -0.702 57.389 58.000 0.152 0.000 1.230 401 F CB 0.940 39.997 39.000 0.095 0.000 1.027 401 F HN -0.120 nan 8.300 nan 0.000 0.607 402 I N 1.341 122.082 120.570 0.284 0.000 2.436 402 I HA 0.384 4.649 4.170 0.158 0.000 0.289 402 I C -0.145 176.074 176.117 0.169 0.000 1.010 402 I CA -0.580 60.845 61.300 0.209 0.000 1.098 402 I CB 1.196 39.220 38.000 0.040 0.000 1.266 402 I HN 0.005 nan 8.210 nan 0.000 0.434 403 S N 4.880 120.701 115.700 0.202 0.000 2.638 403 S HA 0.677 5.242 4.470 0.158 0.000 0.274 403 S C -0.233 174.435 174.600 0.113 0.000 1.157 403 S CA -0.969 57.315 58.200 0.141 0.000 0.826 403 S CB 2.316 65.594 63.200 0.129 0.000 1.139 403 S HN 0.641 nan 8.310 nan 0.000 0.474 404 R N -0.323 120.198 120.500 0.035 0.000 3.416 404 R HA -0.110 4.325 4.340 0.158 0.000 0.263 404 R C -0.578 175.556 176.300 -0.278 0.000 1.053 404 R CA 0.529 56.514 56.100 -0.191 0.000 0.705 404 R CB -2.461 27.744 30.300 -0.158 0.000 1.124 404 R HN 0.548 nan 8.270 nan 0.000 0.444 405 V N 1.894 121.754 119.914 -0.090 0.000 2.540 405 V HA 0.032 4.247 4.120 0.158 0.000 0.297 405 V C 1.105 177.100 176.094 -0.165 0.000 1.024 405 V CA 0.868 63.155 62.300 -0.022 0.000 1.105 405 V CB 0.328 32.167 31.823 0.027 0.000 0.938 405 V HN 0.400 nan 8.190 nan 0.000 0.482 406 R N 3.646 124.068 120.500 -0.130 0.000 2.716 406 R HA 0.869 5.303 4.340 0.158 0.000 0.271 406 R C -0.419 175.815 176.300 -0.110 0.000 1.028 406 R CA -0.562 55.427 56.100 -0.186 0.000 0.883 406 R CB 2.226 32.297 30.300 -0.383 0.000 1.250 406 R HN 0.933 nan 8.270 nan 0.000 0.465 407 G N 0.532 109.219 108.800 -0.188 0.000 2.325 407 G HA2 0.390 4.445 3.960 0.158 0.000 0.297 407 G HA3 0.390 4.445 3.960 0.158 0.000 0.297 407 G C -1.966 172.931 174.900 -0.006 0.000 1.448 407 G CA -1.018 44.059 45.100 -0.039 0.000 0.838 407 G HN 0.611 nan 8.290 nan 0.000 0.579 408 R N -0.071 120.510 120.500 0.135 0.000 2.522 408 R HA 0.569 5.004 4.340 0.158 0.000 0.283 408 R C 0.824 177.201 176.300 0.128 0.000 1.074 408 R CA 0.755 56.909 56.100 0.090 0.000 0.925 408 R CB 1.432 31.747 30.300 0.026 0.000 1.205 408 R HN 2.436 nan 8.270 nan 0.000 0.436 409 G N 1.494 110.357 108.800 0.105 0.000 2.596 409 G HA2 -0.434 3.621 3.960 0.158 0.000 0.295 409 G HA3 -0.434 3.621 3.960 0.158 0.000 0.295 409 G C 0.706 175.645 174.900 0.065 0.000 1.240 409 G CA 0.649 45.805 45.100 0.093 0.000 0.985 409 G HN 0.769 nan 8.290 nan 0.000 0.555 410 T N -2.295 112.284 114.554 0.042 0.000 3.148 410 T HA 0.326 4.771 4.350 0.158 0.000 0.253 410 T C 1.200 175.884 174.700 -0.027 0.000 1.134 410 T CA 1.053 63.119 62.100 -0.057 0.000 1.051 410 T CB -0.024 68.744 68.868 -0.166 0.000 0.959 410 T HN 0.633 nan 8.240 nan 0.000 0.525 411 F N 2.756 122.679 119.950 -0.046 0.000 2.678 411 F HA 0.367 4.988 4.527 0.157 0.000 0.358 411 F C 0.012 175.853 175.800 0.068 0.000 1.256 411 F CA -0.910 57.094 58.000 0.008 0.000 1.278 411 F CB -0.808 38.211 39.000 0.031 0.000 1.681 411 F HN 0.254 nan 8.300 nan 0.000 0.661 412 C N 0.977 120.330 119.300 0.088 0.000 2.505 412 C HA 0.896 5.451 4.460 0.158 0.000 0.358 412 C C -0.098 175.020 174.990 0.213 0.000 1.226 412 C CA -0.454 58.631 59.018 0.112 0.000 1.900 412 C CB 1.487 29.177 27.740 -0.084 0.000 2.306 412 C HN 0.725 nan 8.230 nan 0.000 0.512 413 S N 0.098 115.928 115.700 0.216 0.000 2.627 413 S HA 0.846 5.410 4.470 0.158 0.000 0.268 413 S C -1.216 173.518 174.600 0.224 0.000 1.130 413 S CA -0.737 57.559 58.200 0.161 0.000 0.819 413 S CB 1.033 64.251 63.200 0.030 0.000 1.100 413 S HN 1.370 nan 8.310 nan 0.000 0.465 414 F N -1.061 118.921 119.950 0.054 0.000 2.686 414 F HA 0.859 5.436 4.527 0.084 0.000 0.311 414 F C -1.637 174.173 175.800 0.017 0.000 1.128 414 F CA -0.963 57.049 58.000 0.021 0.000 0.946 414 F CB 0.376 39.421 39.000 0.075 0.000 1.336 414 F HN 0.463 nan 8.300 nan 0.000 0.457 415 D N 0.713 121.240 120.400 0.211 0.000 2.229 415 D HA 0.546 5.281 4.640 0.158 0.000 0.249 415 D C -0.156 176.311 176.300 0.278 0.000 1.027 415 D CA -0.091 53.986 54.000 0.129 0.000 0.923 415 D CB 1.979 42.837 40.800 0.097 0.000 1.174 415 D HN 0.837 nan 8.370 nan 0.000 0.443 416 T N -2.697 111.962 114.554 0.176 0.000 2.940 416 T HA 0.506 4.951 4.350 0.158 0.000 0.288 416 T C -2.121 172.679 174.700 0.166 0.000 1.045 416 T CA -1.852 60.382 62.100 0.223 0.000 1.018 416 T CB 1.834 70.812 68.868 0.182 0.000 1.151 416 T HN -0.067 nan 8.240 nan 0.000 0.529 417 P HA 0.113 nan 4.420 nan 0.000 0.218 417 P C -0.268 177.099 177.300 0.113 0.000 1.149 417 P CA 1.153 64.345 63.100 0.153 0.000 0.817 417 P CB -0.113 31.700 31.700 0.189 0.000 0.785 418 D N -3.981 116.482 120.400 0.106 0.000 2.671 418 D HA 0.043 4.777 4.640 0.158 0.000 0.273 418 D C 0.541 176.873 176.300 0.053 0.000 1.264 418 D CA -0.819 53.224 54.000 0.072 0.000 0.788 418 D CB 0.055 40.898 40.800 0.072 0.000 1.324 418 D HN -0.170 nan 8.370 nan 0.000 0.424 419 E N -0.136 120.082 120.200 0.031 0.000 2.160 419 E HA -0.250 4.195 4.350 0.158 0.000 0.195 419 E C 1.369 177.976 176.600 0.012 0.000 0.991 419 E CA 1.663 58.069 56.400 0.009 0.000 0.810 419 E CB 0.077 29.777 29.700 0.001 0.000 0.742 419 E HN 0.363 nan 8.360 nan 0.000 0.466 420 S N -0.190 115.530 115.700 0.033 0.000 2.368 420 S HA -0.085 4.479 4.470 0.158 0.000 0.224 420 S C 1.934 176.573 174.600 0.064 0.000 1.029 420 S CA 0.915 59.139 58.200 0.040 0.000 0.988 420 S CB -0.188 63.040 63.200 0.048 0.000 0.838 420 S HN 0.337 nan 8.310 nan 0.000 0.462 421 I N 1.266 121.893 120.570 0.096 0.000 2.315 421 I HA -0.086 4.179 4.170 0.158 0.000 0.248 421 I C 2.936 179.068 176.117 0.024 0.000 1.117 421 I CA 0.800 62.178 61.300 0.130 0.000 1.404 421 I CB -0.341 37.779 38.000 0.201 0.000 1.071 421 I HN 0.255 nan 8.210 nan 0.000 0.419 422 R N 1.452 121.959 120.500 0.012 0.000 2.080 422 R HA -0.178 4.256 4.340 0.158 0.000 0.236 422 R C 1.872 178.129 176.300 -0.071 0.000 1.137 422 R CA 1.853 57.929 56.100 -0.040 0.000 0.943 422 R CB -0.617 29.649 30.300 -0.058 0.000 0.846 422 R HN 0.359 nan 8.270 nan 0.000 0.431 423 N N 0.562 119.229 118.700 -0.055 0.000 2.188 423 N HA -0.142 4.692 4.740 0.158 0.000 0.184 423 N C 1.745 177.226 175.510 -0.048 0.000 1.018 423 N CA 1.097 54.107 53.050 -0.067 0.000 0.858 423 N CB -0.329 38.127 38.487 -0.052 0.000 0.989 423 N HN 0.094 nan 8.380 nan 0.000 0.426 424 K N 1.055 121.448 120.400 -0.011 0.000 2.057 424 K HA 0.090 4.504 4.320 0.158 0.000 0.206 424 K C 2.271 178.840 176.600 -0.052 0.000 1.050 424 K CA 0.455 56.754 56.287 0.021 0.000 0.935 424 K CB -0.663 31.925 32.500 0.147 0.000 0.715 424 K HN 0.227 nan 8.250 nan 0.000 0.439 425 L N 0.044 121.178 121.223 -0.149 0.000 2.093 425 L HA -0.012 4.423 4.340 0.158 0.000 0.208 425 L C 2.536 179.402 176.870 -0.007 0.000 1.085 425 L CA 1.429 56.160 54.840 -0.182 0.000 0.755 425 L CB -0.368 41.595 42.059 -0.160 0.000 0.904 425 L HN 0.246 nan 8.230 nan 0.000 0.435 426 I N -1.012 119.530 120.570 -0.047 0.000 2.226 426 I HA -0.318 3.947 4.170 0.158 0.000 0.245 426 I C 2.810 178.900 176.117 -0.046 0.000 1.100 426 I CA 1.498 62.753 61.300 -0.075 0.000 1.374 426 I CB -0.233 37.669 38.000 -0.162 0.000 1.057 426 I HN 0.240 nan 8.210 nan 0.000 0.413 427 S N 0.905 116.577 115.700 -0.046 0.000 2.383 427 S HA -0.106 4.458 4.470 0.158 0.000 0.227 427 S C 2.044 176.641 174.600 -0.004 0.000 1.026 427 S CA 0.883 59.066 58.200 -0.028 0.000 0.981 427 S CB -0.052 63.132 63.200 -0.027 0.000 0.818 427 S HN 0.223 nan 8.310 nan 0.000 0.472 428 I N 2.276 122.845 120.570 -0.001 0.000 2.202 428 I HA -0.048 4.217 4.170 0.158 0.000 0.242 428 I C 2.935 179.072 176.117 0.032 0.000 1.091 428 I CA 1.304 62.608 61.300 0.006 0.000 1.368 428 I CB -2.029 35.957 38.000 -0.024 0.000 1.058 428 I HN 0.376 nan 8.210 nan 0.000 0.410 429 A N 0.842 123.707 122.820 0.075 0.000 1.908 429 A HA -0.245 4.169 4.320 0.158 0.000 0.218 429 A C 2.568 180.212 177.584 0.101 0.000 1.181 429 A CA 1.777 53.905 52.037 0.152 0.000 0.627 429 A CB -0.724 18.422 19.000 0.244 0.000 0.818 429 A HN 0.330 nan 8.150 nan 0.000 0.445 430 R N -0.400 120.134 120.500 0.056 0.000 2.081 430 R HA -0.154 4.281 4.340 0.158 0.000 0.235 430 R C 1.484 177.786 176.300 0.004 0.000 1.131 430 R CA 1.705 57.826 56.100 0.034 0.000 0.960 430 R CB -0.325 29.991 30.300 0.027 0.000 0.856 430 R HN 0.510 nan 8.270 nan 0.000 0.436 431 N N 0.580 119.281 118.700 0.001 0.000 2.381 431 N HA -0.092 4.742 4.740 0.158 0.000 0.182 431 N C 0.872 176.383 175.510 0.002 0.000 1.025 431 N CA 0.880 53.922 53.050 -0.013 0.000 0.888 431 N CB 0.095 38.575 38.487 -0.011 0.000 0.965 431 N HN 0.119 nan 8.380 nan 0.000 0.438 432 K N -0.340 120.078 120.400 0.030 0.000 2.404 432 K HA 0.204 4.619 4.320 0.158 0.000 0.194 432 K C 0.684 177.327 176.600 0.072 0.000 1.023 432 K CA 0.107 56.421 56.287 0.046 0.000 1.094 432 K CB 0.531 33.065 32.500 0.057 0.000 0.841 432 K HN 0.227 nan 8.250 nan 0.000 0.523 433 G N 0.620 109.462 108.800 0.069 0.000 2.138 433 G HA2 -0.188 3.867 3.960 0.158 0.000 0.193 433 G HA3 -0.188 3.867 3.960 0.158 0.000 0.193 433 G C -0.260 174.727 174.900 0.145 0.000 0.998 433 G CA -0.178 44.978 45.100 0.093 0.000 0.668 433 G HN 0.058 nan 8.290 nan 0.000 0.516 434 V N 1.710 121.712 119.914 0.146 0.000 2.482 434 V HA 0.531 4.746 4.120 0.158 0.000 0.295 434 V C 0.499 176.654 176.094 0.101 0.000 1.026 434 V CA -0.719 61.683 62.300 0.170 0.000 0.856 434 V CB 1.727 33.730 31.823 0.301 0.000 1.001 434 V HN 0.321 nan 8.190 nan 0.000 0.424 435 M N 6.079 125.726 119.600 0.078 0.000 2.156 435 M HA 0.437 5.012 4.480 0.158 0.000 0.345 435 M C -0.800 175.446 176.300 -0.090 0.000 1.398 435 M CA 0.251 55.584 55.300 0.054 0.000 1.148 435 M CB 0.356 33.042 32.600 0.143 0.000 1.663 435 M HN 0.499 nan 8.290 nan 0.000 0.464 436 L N 1.899 122.996 121.223 -0.211 0.000 2.313 436 L HA 0.872 5.306 4.340 0.158 0.000 0.268 436 L C 0.604 177.091 176.870 -0.638 0.000 1.010 436 L CA -0.905 53.656 54.840 -0.465 0.000 0.814 436 L CB 1.913 43.656 42.059 -0.526 0.000 1.304 436 L HN 0.634 nan 8.230 nan 0.000 0.441 437 G N -0.808 107.477 108.800 -0.859 0.000 2.454 437 G HA2 0.654 4.708 3.960 0.158 0.000 0.329 437 G HA3 0.654 4.708 3.960 0.158 0.000 0.329 437 G C -0.885 173.600 174.900 -0.691 0.000 1.177 437 G CA -0.552 43.843 45.100 -1.175 0.000 0.951 437 G HN 0.737 nan 8.290 nan 0.000 0.485 438 G N -1.617 106.868 108.800 -0.524 0.000 2.432 438 G HA2 0.641 4.696 3.960 0.158 0.000 0.331 438 G HA3 0.641 4.696 3.960 0.158 0.000 0.331 438 G C -0.358 174.404 174.900 -0.229 0.000 1.170 438 G CA -0.133 44.763 45.100 -0.340 0.000 0.943 438 G HN 1.536 nan 8.290 nan 0.000 0.483 439 C N -0.785 118.402 119.300 -0.188 0.000 3.239 439 C HA 0.991 5.546 4.460 0.158 0.000 0.317 439 C C 1.046 175.982 174.990 -0.089 0.000 1.310 439 C CA 0.129 59.077 59.018 -0.117 0.000 1.371 439 C CB 1.113 28.788 27.740 -0.110 0.000 1.714 439 C HN 2.535 nan 8.230 nan 0.000 0.473 440 G N 2.207 110.977 108.800 -0.050 0.000 2.575 440 G HA2 -0.205 3.849 3.960 0.158 0.000 0.267 440 G HA3 -0.205 3.849 3.960 0.158 0.000 0.267 440 G C -0.161 174.716 174.900 -0.038 0.000 1.264 440 G CA 1.082 46.164 45.100 -0.030 0.000 0.935 440 G HN 1.032 nan 8.290 nan 0.000 0.568 441 D N 0.469 120.854 120.400 -0.024 0.000 2.240 441 D HA 0.170 4.904 4.640 0.158 0.000 0.206 441 D C 1.734 178.017 176.300 -0.029 0.000 0.963 441 D CA 1.476 55.462 54.000 -0.023 0.000 0.863 441 D CB 0.036 40.833 40.800 -0.004 0.000 0.973 441 D HN 0.745 nan 8.370 nan 0.000 0.501 442 K N -0.533 119.848 120.400 -0.032 0.000 2.665 442 K HA 0.344 4.759 4.320 0.158 0.000 0.194 442 K C -0.567 175.991 176.600 -0.070 0.000 1.135 442 K CA -0.357 55.911 56.287 -0.032 0.000 1.089 442 K CB 0.810 33.318 32.500 0.013 0.000 0.817 442 K HN -0.172 nan 8.250 nan 0.000 0.506 443 S N 1.495 117.123 115.700 -0.120 0.000 2.565 443 S HA 0.524 5.088 4.470 0.158 0.000 0.290 443 S C -0.090 174.298 174.600 -0.354 0.000 1.150 443 S CA -0.702 57.371 58.200 -0.211 0.000 1.058 443 S CB 1.249 64.359 63.200 -0.150 0.000 1.032 443 S HN 0.215 nan 8.310 nan 0.000 0.510 444 I N 3.141 123.334 120.570 -0.628 0.000 2.460 444 I HA 0.520 4.785 4.170 0.158 0.000 0.298 444 I C 0.349 176.030 176.117 -0.727 0.000 0.989 444 I CA -0.684 60.154 61.300 -0.769 0.000 1.173 444 I CB 1.254 38.622 38.000 -1.054 0.000 1.338 444 I HN 0.585 nan 8.210 nan 0.000 0.456 445 R N 4.597 124.694 120.500 -0.671 0.000 2.854 445 R HA 0.637 5.072 4.340 0.158 0.000 0.271 445 R C -2.115 173.749 176.300 -0.727 0.000 0.994 445 R CA -0.611 55.191 56.100 -0.497 0.000 0.945 445 R CB 1.817 31.916 30.300 -0.334 0.000 1.194 445 R HN 0.278 nan 8.270 nan 0.000 0.476 446 F N 0.804 120.526 119.950 -0.380 0.000 2.493 446 F HA 0.533 5.149 4.527 0.149 0.000 0.329 446 F C 0.267 175.797 175.800 -0.449 0.000 1.126 446 F CA -0.909 56.840 58.000 -0.418 0.000 0.937 446 F CB 2.007 40.735 39.000 -0.453 0.000 1.146 446 F HN 0.290 nan 8.300 nan 0.000 0.442 447 R N 2.808 123.157 120.500 -0.250 0.000 2.644 447 R HA 0.303 4.737 4.340 0.158 0.000 0.271 447 R C -3.066 173.060 176.300 -0.290 0.000 1.687 447 R CA -1.821 54.097 56.100 -0.304 0.000 1.655 447 R CB 0.776 30.895 30.300 -0.301 0.000 1.285 447 R HN 0.268 nan 8.270 nan 0.000 0.643 448 P HA 0.051 nan 4.420 nan 0.000 0.275 448 P C 0.507 177.639 177.300 -0.279 0.000 1.228 448 P CA -0.038 62.797 63.100 -0.443 0.000 0.786 448 P CB 0.631 31.707 31.700 -1.041 0.000 0.927 449 T N -0.477 113.950 114.554 -0.213 0.000 2.734 449 T HA 0.079 4.523 4.350 0.158 0.000 0.314 449 T C 1.309 175.950 174.700 -0.100 0.000 1.057 449 T CA -0.290 61.705 62.100 -0.176 0.000 1.047 449 T CB -0.173 68.574 68.868 -0.202 0.000 0.991 449 T HN 0.209 nan 8.240 nan 0.000 0.540 450 L N 1.201 122.365 121.223 -0.099 0.000 2.622 450 L HA 0.077 4.512 4.340 0.158 0.000 0.233 450 L C 1.997 178.866 176.870 -0.001 0.000 1.156 450 L CA 0.143 54.949 54.840 -0.057 0.000 0.866 450 L CB -0.426 41.573 42.059 -0.100 0.000 0.980 450 L HN 0.751 nan 8.230 nan 0.000 0.448 451 V N -4.670 115.246 119.914 0.004 0.000 3.444 451 V HA 0.129 4.343 4.120 0.158 0.000 0.308 451 V C 0.432 176.538 176.094 0.019 0.000 1.371 451 V CA -0.536 61.786 62.300 0.037 0.000 1.141 451 V CB -0.950 30.908 31.823 0.058 0.000 1.037 451 V HN 0.127 nan 8.190 nan 0.000 0.433 452 F N 3.531 123.388 119.950 -0.155 0.000 2.467 452 F HA 0.633 5.255 4.527 0.159 0.000 0.362 452 F C 0.604 176.385 175.800 -0.030 0.000 1.090 452 F CA -0.565 57.324 58.000 -0.185 0.000 1.202 452 F CB 0.409 39.291 39.000 -0.196 0.000 1.113 452 F HN 0.082 nan 8.300 nan 0.000 0.541 453 R N 3.942 124.222 120.500 -0.367 0.000 2.902 453 R HA 0.196 4.630 4.340 0.158 0.000 0.258 453 R C 0.778 176.637 176.300 -0.735 0.000 1.071 453 R CA -0.202 55.633 56.100 -0.442 0.000 1.024 453 R CB 0.559 30.673 30.300 -0.311 0.000 1.184 453 R HN 0.728 nan 8.270 nan 0.000 0.492 454 D N 0.430 120.559 120.400 -0.452 0.000 2.172 454 D HA -0.273 4.461 4.640 0.158 0.000 0.196 454 D C 1.507 177.659 176.300 -0.246 0.000 0.999 454 D CA 1.994 55.781 54.000 -0.355 0.000 0.856 454 D CB -0.615 40.121 40.800 -0.106 0.000 0.934 454 D HN 0.757 nan 8.370 nan 0.000 0.453 455 H N -0.547 118.414 119.070 -0.182 0.000 2.457 455 H HA -0.038 4.613 4.556 0.158 0.000 0.294 455 H C 1.406 176.610 175.328 -0.206 0.000 1.064 455 H CA 1.438 57.405 56.048 -0.134 0.000 1.330 455 H CB -0.842 28.826 29.762 -0.157 0.000 1.395 455 H HN 0.344 nan 8.280 nan 0.000 0.541 456 H N 1.338 120.086 119.070 -0.537 0.000 2.357 456 H HA 0.096 4.746 4.556 0.157 0.000 0.301 456 H C 2.630 177.854 175.328 -0.174 0.000 1.082 456 H CA 1.427 57.262 56.048 -0.355 0.000 1.342 456 H CB 0.040 29.439 29.762 -0.605 0.000 1.389 456 H HN 0.527 nan 8.280 nan 0.000 0.511 457 A N 0.986 123.598 122.820 -0.347 0.000 1.892 457 A HA -0.268 4.146 4.320 0.158 0.000 0.218 457 A C 1.848 179.487 177.584 0.092 0.000 1.188 457 A CA 1.947 54.006 52.037 0.037 0.000 0.631 457 A CB -0.586 18.334 19.000 -0.132 0.000 0.822 457 A HN 0.484 nan 8.150 nan 0.000 0.447 458 H N -0.806 118.311 119.070 0.078 0.000 2.357 458 H HA -0.008 4.643 4.556 0.158 0.000 0.301 458 H C 2.163 177.557 175.328 0.110 0.000 1.082 458 H CA 1.461 57.560 56.048 0.085 0.000 1.342 458 H CB -0.438 29.357 29.762 0.055 0.000 1.389 458 H HN 0.422 nan 8.280 nan 0.000 0.511 459 L N 0.015 121.392 121.223 0.258 0.000 1.990 459 L HA -0.243 4.191 4.340 0.158 0.000 0.213 459 L C 2.567 179.592 176.870 0.257 0.000 1.072 459 L CA 1.525 56.511 54.840 0.244 0.000 0.755 459 L CB -0.441 41.789 42.059 0.285 0.000 0.889 459 L HN 0.153 nan 8.230 nan 0.000 0.432 460 F N 0.150 120.222 119.950 0.204 0.000 2.095 460 F HA -0.244 4.371 4.527 0.146 0.000 0.298 460 F C 2.084 178.011 175.800 0.211 0.000 1.104 460 F CA 1.642 59.768 58.000 0.211 0.000 1.232 460 F CB -0.405 38.736 39.000 0.235 0.000 0.987 460 F HN -0.090 nan 8.300 nan 0.000 0.475 461 L N 0.376 121.466 121.223 -0.222 0.000 2.131 461 L HA -0.231 4.204 4.340 0.158 0.000 0.210 461 L C 2.183 178.963 176.870 -0.150 0.000 1.092 461 L CA 1.191 55.846 54.840 -0.309 0.000 0.759 461 L CB -0.832 41.239 42.059 0.019 0.000 0.903 461 L HN 0.202 nan 8.230 nan 0.000 0.435 462 N N 0.140 118.824 118.700 -0.026 0.000 2.216 462 N HA -0.076 4.759 4.740 0.158 0.000 0.183 462 N C 1.901 177.401 175.510 -0.018 0.000 1.017 462 N CA 1.164 54.218 53.050 0.007 0.000 0.861 462 N CB -0.106 38.411 38.487 0.050 0.000 0.986 462 N HN 0.291 nan 8.380 nan 0.000 0.428 463 I N -0.150 120.410 120.570 -0.017 0.000 2.202 463 I HA -0.239 4.026 4.170 0.158 0.000 0.242 463 I C 1.905 178.009 176.117 -0.023 0.000 1.091 463 I CA 0.935 62.242 61.300 0.011 0.000 1.368 463 I CB -0.166 37.888 38.000 0.091 0.000 1.058 463 I HN -0.034 nan 8.210 nan 0.000 0.410 464 F N 0.573 120.330 119.950 -0.321 0.000 2.234 464 F HA -0.185 4.420 4.527 0.129 0.000 0.299 464 F C 2.775 178.423 175.800 -0.253 0.000 1.087 464 F CA 1.348 59.153 58.000 -0.325 0.000 1.340 464 F CB -0.303 38.341 39.000 -0.592 0.000 1.031 464 F HN -0.045 nan 8.300 nan 0.000 0.500 465 S N -0.120 115.496 115.700 -0.141 0.000 2.356 465 S HA -0.196 4.369 4.470 0.158 0.000 0.223 465 S C 1.847 176.359 174.600 -0.146 0.000 1.032 465 S CA 1.867 59.998 58.200 -0.115 0.000 1.005 465 S CB -0.427 62.773 63.200 -0.001 0.000 0.867 465 S HN 0.391 nan 8.310 nan 0.000 0.449 466 D N 1.058 121.394 120.400 -0.108 0.000 2.144 466 D HA -0.002 4.733 4.640 0.158 0.000 0.200 466 D C 1.893 178.106 176.300 -0.145 0.000 0.978 466 D CA 0.863 54.813 54.000 -0.084 0.000 0.833 466 D CB -0.382 40.393 40.800 -0.042 0.000 0.961 466 D HN 0.444 nan 8.370 nan 0.000 0.470 467 I N 0.556 120.986 120.570 -0.233 0.000 2.208 467 I HA -0.244 4.020 4.170 0.158 0.000 0.245 467 I C 2.344 178.222 176.117 -0.399 0.000 1.097 467 I CA 0.803 61.923 61.300 -0.301 0.000 1.363 467 I CB -0.080 37.674 38.000 -0.411 0.000 1.051 467 I HN -0.008 nan 8.210 nan 0.000 0.413 468 L N 0.106 120.963 121.223 -0.610 0.000 2.156 468 L HA -0.118 4.316 4.340 0.158 0.000 0.208 468 L C 2.743 179.356 176.870 -0.428 0.000 1.095 468 L CA 0.951 55.342 54.840 -0.748 0.000 0.770 468 L CB -0.552 40.783 42.059 -1.207 0.000 0.914 468 L HN 0.224 nan 8.230 nan 0.000 0.439 469 A N 0.576 123.266 122.820 -0.218 0.000 1.968 469 A HA -0.193 4.222 4.320 0.158 0.000 0.217 469 A C 1.360 178.998 177.584 0.090 0.000 1.169 469 A CA 1.784 53.868 52.037 0.078 0.000 0.638 469 A CB -0.380 18.685 19.000 0.108 0.000 0.812 469 A HN 0.583 nan 8.150 nan 0.000 0.446 470 D N -2.465 117.951 120.400 0.026 0.000 2.593 470 D HA 0.261 4.996 4.640 0.158 0.000 0.241 470 D C 0.047 176.367 176.300 0.034 0.000 1.257 470 D CA -0.636 53.385 54.000 0.035 0.000 0.828 470 D CB -0.388 40.421 40.800 0.015 0.000 1.049 470 D HN 0.188 nan 8.370 nan 0.000 0.490 471 F N 0.000 119.862 119.950 -0.147 0.000 2.286 471 F HA 0.000 4.621 4.527 0.157 0.000 0.279 471 F CA 0.000 57.860 58.000 -0.234 0.000 1.383 471 F CB 0.000 38.685 39.000 -0.525 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574