REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ohv_1_B 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 0.000 175.787 175.800 -0.022 0.000 0.967 11 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 11 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 12 D N 0.545 120.962 120.400 0.027 0.000 2.614 12 D HA 0.700 5.332 4.640 -0.013 0.000 0.264 12 D C -0.880 175.425 176.300 0.008 0.000 1.092 12 D CA -0.326 53.767 54.000 0.155 0.000 1.071 12 D CB 2.310 43.331 40.800 0.369 0.000 1.443 12 D HN 0.460 nan 8.370 nan 0.000 0.528 13 Y N -0.632 119.732 120.300 0.107 0.000 2.480 13 Y HA 0.361 4.903 4.550 -0.013 0.000 0.323 13 Y C 1.734 177.555 175.900 -0.133 0.000 1.267 13 Y CA 0.370 58.375 58.100 -0.158 0.000 1.336 13 Y CB 0.788 38.943 38.460 -0.509 0.000 1.361 13 Y HN 0.507 nan 8.280 nan 0.000 0.518 14 D N -0.431 119.986 120.400 0.028 0.000 2.348 14 D HA 0.428 5.060 4.640 -0.013 0.000 0.211 14 D C 0.717 177.039 176.300 0.036 0.000 0.998 14 D CA 1.018 55.036 54.000 0.031 0.000 0.873 14 D CB -0.001 40.806 40.800 0.012 0.000 0.925 14 D HN 0.841 nan 8.370 nan 0.000 0.524 15 G N -0.772 107.945 108.800 -0.138 0.000 2.316 15 G HA2 0.457 4.409 3.960 -0.013 0.000 0.296 15 G HA3 0.457 4.409 3.960 -0.013 0.000 0.296 15 G C -3.278 171.536 174.900 -0.144 0.000 1.399 15 G CA -0.216 44.895 45.100 0.018 0.000 0.833 15 G HN 0.076 nan 8.290 nan 0.000 0.565 16 P HA 0.574 nan 4.420 nan 0.000 0.276 16 P C -0.294 176.999 177.300 -0.012 0.000 1.244 16 P CA -0.103 63.067 63.100 0.116 0.000 0.801 16 P CB 1.322 33.155 31.700 0.222 0.000 1.006 17 L N 2.628 123.815 121.223 -0.060 0.000 2.541 17 L HA 0.600 4.933 4.340 -0.013 0.000 0.266 17 L C -0.421 176.407 176.870 -0.069 0.000 0.966 17 L CA -0.914 53.883 54.840 -0.071 0.000 0.871 17 L CB 1.471 43.462 42.059 -0.113 0.000 1.232 17 L HN 0.223 nan 8.230 nan 0.000 0.408 18 M N 1.893 121.465 119.600 -0.047 0.000 2.300 18 M HA 0.541 5.013 4.480 -0.013 0.000 0.348 18 M C 0.700 176.968 176.300 -0.053 0.000 1.151 18 M CA -0.303 54.963 55.300 -0.056 0.000 1.046 18 M CB 1.388 33.963 32.600 -0.041 0.000 1.647 18 M HN 0.747 nan 8.290 nan 0.000 0.451 19 K N 0.445 120.808 120.400 -0.062 0.000 2.387 19 K HA 0.140 4.452 4.320 -0.013 0.000 0.197 19 K C 0.556 177.127 176.600 -0.048 0.000 1.127 19 K CA 0.557 56.813 56.287 -0.051 0.000 0.950 19 K CB 0.879 33.347 32.500 -0.053 0.000 1.017 19 K HN 0.867 nan 8.250 nan 0.000 0.519 20 T N -1.974 112.545 114.554 -0.059 0.000 2.841 20 T HA 0.470 4.812 4.350 -0.013 0.000 0.296 20 T C -0.385 174.278 174.700 -0.062 0.000 1.166 20 T CA -0.782 61.286 62.100 -0.053 0.000 1.007 20 T CB 1.618 70.456 68.868 -0.050 0.000 1.253 20 T HN 0.074 nan 8.240 nan 0.000 0.511 21 E N -0.088 120.083 120.200 -0.049 0.000 2.422 21 E HA 0.538 4.880 4.350 -0.013 0.000 0.260 21 E C -0.198 176.361 176.600 -0.069 0.000 1.108 21 E CA -0.510 55.860 56.400 -0.050 0.000 0.943 21 E CB 0.160 29.842 29.700 -0.031 0.000 0.961 21 E HN 0.869 nan 8.360 nan 0.000 0.443 22 V N 3.458 123.324 119.914 -0.080 0.000 2.487 22 V HA 0.512 4.625 4.120 -0.013 0.000 0.298 22 V C -2.179 173.903 176.094 -0.019 0.000 1.028 22 V CA -1.498 60.737 62.300 -0.108 0.000 0.860 22 V CB 1.625 33.298 31.823 -0.251 0.000 0.991 22 V HN 0.877 nan 8.190 nan 0.000 0.427 23 P HA 0.290 nan 4.420 nan 0.000 0.275 23 P C 0.158 177.471 177.300 0.021 0.000 1.228 23 P CA 0.209 63.352 63.100 0.071 0.000 0.786 23 P CB 1.233 33.033 31.700 0.166 0.000 0.927 24 G N 2.240 111.041 108.800 0.002 0.000 2.543 24 G HA2 0.355 4.307 3.960 -0.013 0.000 0.290 24 G HA3 0.355 4.307 3.960 -0.013 0.000 0.290 24 G C -1.765 173.136 174.900 0.003 0.000 1.310 24 G CA -1.302 43.791 45.100 -0.013 0.000 1.025 24 G HN 0.224 nan 8.290 nan 0.000 0.502 25 P HA -0.102 nan 4.420 nan 0.000 0.215 25 P C 2.355 179.642 177.300 -0.021 0.000 1.157 25 P CA 2.540 65.633 63.100 -0.013 0.000 0.868 25 P CB 0.019 31.708 31.700 -0.018 0.000 0.788 26 R N 0.014 120.499 120.500 -0.025 0.000 2.081 26 R HA -0.064 4.268 4.340 -0.013 0.000 0.235 26 R C 2.437 178.698 176.300 -0.065 0.000 1.131 26 R CA 2.252 58.325 56.100 -0.046 0.000 0.960 26 R CB -2.133 28.146 30.300 -0.035 0.000 0.856 26 R HN 0.199 nan 8.270 nan 0.000 0.436 27 S N 0.180 115.885 115.700 0.009 0.000 2.368 27 S HA -0.131 4.332 4.470 -0.013 0.000 0.225 27 S C 2.185 176.810 174.600 0.042 0.000 1.030 27 S CA 1.369 59.623 58.200 0.089 0.000 0.999 27 S CB -0.231 63.113 63.200 0.240 0.000 0.844 27 S HN 0.643 nan 8.310 nan 0.000 0.459 28 R N 0.860 121.380 120.500 0.033 0.000 2.092 28 R HA -0.010 4.322 4.340 -0.013 0.000 0.231 28 R C 2.323 178.609 176.300 -0.024 0.000 1.119 28 R CA 0.873 56.989 56.100 0.027 0.000 0.970 28 R CB -0.219 30.095 30.300 0.023 0.000 0.864 28 R HN 0.322 nan 8.270 nan 0.000 0.440 29 E N 1.218 121.378 120.200 -0.066 0.000 2.051 29 E HA -0.150 4.192 4.350 -0.013 0.000 0.192 29 E C 2.054 178.550 176.600 -0.173 0.000 0.991 29 E CA 1.207 57.550 56.400 -0.096 0.000 0.799 29 E CB -0.038 29.606 29.700 -0.094 0.000 0.748 29 E HN 0.287 nan 8.360 nan 0.000 0.449 30 L N -0.138 120.879 121.223 -0.343 0.000 2.093 30 L HA -0.150 4.182 4.340 -0.013 0.000 0.208 30 L C 2.750 179.337 176.870 -0.472 0.000 1.085 30 L CA 0.843 55.273 54.840 -0.683 0.000 0.755 30 L CB -0.320 40.810 42.059 -1.548 0.000 0.904 30 L HN 0.150 nan 8.230 nan 0.000 0.435 31 M N -0.589 118.922 119.600 -0.148 0.000 2.159 31 M HA -0.237 4.235 4.480 -0.013 0.000 0.263 31 M C 2.646 178.999 176.300 0.089 0.000 1.063 31 M CA 1.800 57.215 55.300 0.193 0.000 1.110 31 M CB -0.344 32.392 32.600 0.226 0.000 1.374 31 M HN 0.066 nan 8.290 nan 0.000 0.411 32 K N 0.325 120.735 120.400 0.017 0.000 2.026 32 K HA -0.175 4.137 4.320 -0.013 0.000 0.208 32 K C 1.707 178.313 176.600 0.009 0.000 1.048 32 K CA 1.892 58.186 56.287 0.013 0.000 0.929 32 K CB -0.571 31.925 32.500 -0.006 0.000 0.713 32 K HN 0.594 nan 8.250 nan 0.000 0.439 33 Q N -0.327 119.460 119.800 -0.022 0.000 2.030 33 Q HA -0.122 4.210 4.340 -0.013 0.000 0.204 33 Q C 2.268 178.287 176.000 0.033 0.000 0.986 33 Q CA 1.992 57.787 55.803 -0.013 0.000 0.843 33 Q CB -0.395 28.311 28.738 -0.054 0.000 0.904 33 Q HN 0.349 nan 8.270 nan 0.000 0.420 34 L N 1.377 122.647 121.223 0.079 0.000 2.042 34 L HA -0.196 4.136 4.340 -0.013 0.000 0.210 34 L C 1.728 178.655 176.870 0.095 0.000 1.076 34 L CA 1.876 56.799 54.840 0.137 0.000 0.749 34 L CB -0.699 41.530 42.059 0.284 0.000 0.893 34 L HN 0.170 nan 8.230 nan 0.000 0.432 35 N N -0.751 118.000 118.700 0.085 0.000 2.443 35 N HA -0.171 4.561 4.740 -0.013 0.000 0.184 35 N C 1.641 177.177 175.510 0.044 0.000 1.037 35 N CA 0.898 53.986 53.050 0.062 0.000 0.896 35 N CB -0.092 38.429 38.487 0.058 0.000 0.959 35 N HN 0.310 nan 8.380 nan 0.000 0.442 36 I N 0.106 120.699 120.570 0.038 0.000 2.226 36 I HA -0.196 3.967 4.170 -0.013 0.000 0.245 36 I C 1.710 177.845 176.117 0.030 0.000 1.100 36 I CA 1.137 62.454 61.300 0.029 0.000 1.374 36 I CB -0.733 37.280 38.000 0.022 0.000 1.057 36 I HN 0.195 nan 8.210 nan 0.000 0.413 37 I N -0.691 119.901 120.570 0.036 0.000 3.228 37 I HA -0.063 4.099 4.170 -0.013 0.000 0.279 37 I C 0.903 177.040 176.117 0.033 0.000 1.221 37 I CA 0.319 61.639 61.300 0.034 0.000 1.458 37 I CB 0.158 38.182 38.000 0.040 0.000 1.105 37 I HN 0.372 nan 8.210 nan 0.000 0.445 38 Q N -0.873 118.950 119.800 0.037 0.000 2.633 38 Q HA 0.244 4.577 4.340 -0.013 0.000 0.289 38 Q C -0.978 175.044 176.000 0.036 0.000 0.940 38 Q CA -0.917 54.905 55.803 0.033 0.000 0.785 38 Q CB 0.684 29.441 28.738 0.031 0.000 1.467 38 Q HN -0.092 nan 8.270 nan 0.000 0.401 39 N N 0.079 118.798 118.700 0.031 0.000 2.452 39 N HA 0.180 4.913 4.740 -0.013 0.000 0.266 39 N C -0.704 174.828 175.510 0.035 0.000 1.209 39 N CA 0.899 53.968 53.050 0.033 0.000 0.929 39 N CB 1.316 39.820 38.487 0.028 0.000 1.063 39 N HN 0.678 nan 8.380 nan 0.000 0.472 40 A N 3.663 126.510 122.820 0.046 0.000 2.564 40 A HA 0.159 4.472 4.320 -0.013 0.000 0.279 40 A C 1.294 178.913 177.584 0.058 0.000 1.232 40 A CA -0.340 51.730 52.037 0.055 0.000 0.950 40 A CB 0.059 19.113 19.000 0.091 0.000 1.138 40 A HN 0.785 nan 8.150 nan 0.000 0.526 41 E N 0.232 120.462 120.200 0.050 0.000 2.204 41 E HA -0.152 4.190 4.350 -0.013 0.000 0.195 41 E C 2.071 178.708 176.600 0.061 0.000 0.990 41 E CA 1.030 57.462 56.400 0.053 0.000 0.821 41 E CB -0.076 29.649 29.700 0.042 0.000 0.750 41 E HN 0.669 nan 8.360 nan 0.000 0.477 42 A N 1.102 123.953 122.820 0.053 0.000 2.067 42 A HA -0.034 4.278 4.320 -0.013 0.000 0.219 42 A C 1.256 178.898 177.584 0.097 0.000 1.158 42 A CA 0.260 52.337 52.037 0.067 0.000 0.661 42 A CB -0.090 18.923 19.000 0.022 0.000 0.801 42 A HN 0.034 nan 8.150 nan 0.000 0.452 43 V N 1.568 121.512 119.914 0.049 0.000 2.540 43 V HA -0.031 4.081 4.120 -0.013 0.000 0.297 43 V C 1.398 177.590 176.094 0.162 0.000 1.024 43 V CA 0.277 62.580 62.300 0.004 0.000 1.105 43 V CB -0.033 31.782 31.823 -0.013 0.000 0.938 43 V HN 0.588 nan 8.190 nan 0.000 0.482 44 H N 5.266 124.254 119.070 -0.137 0.000 2.317 44 H HA 0.248 4.796 4.556 -0.013 0.000 0.304 44 H C 0.235 175.649 175.328 0.144 0.000 1.067 44 H CA 1.429 57.446 56.048 -0.052 0.000 1.352 44 H CB 0.027 29.658 29.762 -0.219 0.000 1.398 44 H HN 0.681 nan 8.280 nan 0.000 0.510 45 F N -3.935 116.097 119.950 0.136 0.000 2.842 45 F HA 0.425 4.944 4.527 -0.013 0.000 0.319 45 F C -1.545 174.295 175.800 0.066 0.000 1.159 45 F CA -1.862 56.222 58.000 0.140 0.000 0.902 45 F CB 0.573 39.635 39.000 0.104 0.000 1.311 45 F HN -0.296 nan 8.300 nan 0.000 0.453 46 F N 1.222 121.292 119.950 0.199 0.000 2.379 46 F HA 0.655 5.174 4.527 -0.013 0.000 0.332 46 F C 0.269 176.136 175.800 0.112 0.000 1.096 46 F CA -0.702 57.347 58.000 0.083 0.000 1.105 46 F CB 1.393 40.431 39.000 0.063 0.000 1.189 46 F HN 0.652 nan 8.300 nan 0.000 0.515 47 C N 2.158 121.502 119.300 0.073 0.000 2.529 47 C HA 0.390 4.842 4.460 -0.013 0.000 0.329 47 C C 0.015 174.884 174.990 -0.201 0.000 1.194 47 C CA -1.056 57.849 59.018 -0.189 0.000 1.779 47 C CB 1.597 28.851 27.740 -0.810 0.000 2.322 47 C HN 0.704 nan 8.230 nan 0.000 0.500 48 N N 0.468 119.028 118.700 -0.235 0.000 2.955 48 N HA 0.232 4.964 4.740 -0.013 0.000 0.242 48 N C 0.112 175.505 175.510 -0.196 0.000 1.123 48 N CA -0.190 52.784 53.050 -0.127 0.000 0.949 48 N CB 0.006 38.462 38.487 -0.051 0.000 1.214 48 N HN 0.635 nan 8.380 nan 0.000 0.504 49 Y N 1.134 121.424 120.300 -0.016 0.000 2.352 49 Y HA -0.083 4.460 4.550 -0.013 0.000 0.292 49 Y C 1.702 177.608 175.900 0.010 0.000 1.136 49 Y CA 0.855 58.928 58.100 -0.046 0.000 1.227 49 Y CB 0.247 38.691 38.460 -0.025 0.000 0.991 49 Y HN 0.433 nan 8.280 nan 0.000 0.545 50 E N -0.188 120.102 120.200 0.150 0.000 2.160 50 E HA -0.145 4.197 4.350 -0.013 0.000 0.195 50 E C 2.021 178.681 176.600 0.100 0.000 0.991 50 E CA 1.482 57.948 56.400 0.110 0.000 0.810 50 E CB -0.153 29.595 29.700 0.079 0.000 0.742 50 E HN 0.263 nan 8.360 nan 0.000 0.466 51 E N -0.411 119.842 120.200 0.088 0.000 2.476 51 E HA 0.195 4.537 4.350 -0.013 0.000 0.199 51 E C 0.135 176.853 176.600 0.198 0.000 1.021 51 E CA -0.032 56.443 56.400 0.126 0.000 0.907 51 E CB 0.718 30.473 29.700 0.092 0.000 0.974 51 E HN 0.129 nan 8.360 nan 0.000 0.489 52 S N 1.280 117.056 115.700 0.127 0.000 2.548 52 S HA 0.468 4.930 4.470 -0.013 0.000 0.277 52 S C 0.154 174.945 174.600 0.318 0.000 1.315 52 S CA -0.190 58.104 58.200 0.157 0.000 1.050 52 S CB 0.708 63.797 63.200 -0.185 0.000 0.918 52 S HN 0.222 nan 8.310 nan 0.000 0.497 53 R N 0.769 121.547 120.500 0.464 0.000 2.604 53 R HA 0.540 4.872 4.340 -0.013 0.000 0.281 53 R C 0.829 177.384 176.300 0.425 0.000 1.020 53 R CA -0.053 56.253 56.100 0.344 0.000 0.899 53 R CB 1.748 32.084 30.300 0.061 0.000 1.205 53 R HN 0.896 nan 8.270 nan 0.000 0.450 54 G N 2.663 111.636 108.800 0.287 0.000 2.660 54 G HA2 -0.454 3.498 3.960 -0.013 0.000 0.321 54 G HA3 -0.454 3.498 3.960 -0.013 0.000 0.321 54 G C 0.438 175.455 174.900 0.196 0.000 1.246 54 G CA 0.959 46.188 45.100 0.215 0.000 1.000 54 G HN 0.722 nan 8.290 nan 0.000 0.550 55 N N 0.105 118.873 118.700 0.113 0.000 2.461 55 N HA 0.271 5.003 4.740 -0.013 0.000 0.188 55 N C -0.247 175.177 175.510 -0.143 0.000 1.134 55 N CA 0.352 53.319 53.050 -0.139 0.000 0.878 55 N CB 0.129 38.294 38.487 -0.537 0.000 0.972 55 N HN 0.435 nan 8.380 nan 0.000 0.456 56 Y N 0.468 120.972 120.300 0.341 0.000 2.328 56 Y HA 0.394 4.937 4.550 -0.013 0.000 0.337 56 Y C -0.413 175.623 175.900 0.226 0.000 0.966 56 Y CA -1.199 57.068 58.100 0.278 0.000 1.136 56 Y CB 1.059 39.666 38.460 0.245 0.000 1.170 56 Y HN -0.102 nan 8.280 nan 0.000 0.470 57 L N 4.826 126.172 121.223 0.205 0.000 2.275 57 L HA 0.635 4.968 4.340 -0.013 0.000 0.288 57 L C -0.984 175.856 176.870 -0.051 0.000 1.046 57 L CA -0.576 54.220 54.840 -0.074 0.000 0.805 57 L CB 0.931 42.990 42.059 0.001 0.000 1.193 57 L HN 0.415 nan 8.230 nan 0.000 0.426 58 V N 4.879 124.710 119.914 -0.139 0.000 2.435 58 V HA 0.406 4.518 4.120 -0.013 0.000 0.290 58 V C -0.278 175.744 176.094 -0.120 0.000 1.030 58 V CA -0.751 61.477 62.300 -0.120 0.000 0.881 58 V CB 1.518 33.283 31.823 -0.097 0.000 0.983 58 V HN 0.900 nan 8.190 nan 0.000 0.445 59 D N 3.673 124.017 120.400 -0.093 0.000 2.478 59 D HA 0.214 4.846 4.640 -0.013 0.000 0.263 59 D C 1.088 177.379 176.300 -0.015 0.000 1.153 59 D CA -0.288 53.702 54.000 -0.016 0.000 1.038 59 D CB 1.438 42.179 40.800 -0.098 0.000 1.120 59 D HN 0.315 nan 8.370 nan 0.000 0.564 60 V N -2.860 117.084 119.914 0.050 0.000 3.141 60 V HA -0.022 4.090 4.120 -0.013 0.000 0.265 60 V C 0.712 176.804 176.094 -0.002 0.000 1.126 60 V CA 1.290 63.610 62.300 0.033 0.000 1.141 60 V CB -0.629 31.236 31.823 0.070 0.000 0.743 60 V HN 0.452 nan 8.190 nan 0.000 0.492 61 D N 0.813 121.200 120.400 -0.021 0.000 2.340 61 D HA 0.264 4.896 4.640 -0.013 0.000 0.217 61 D C 1.785 178.052 176.300 -0.055 0.000 1.081 61 D CA 0.941 54.918 54.000 -0.039 0.000 0.842 61 D CB 0.783 41.554 40.800 -0.047 0.000 0.934 61 D HN 0.709 nan 8.370 nan 0.000 0.511 62 G N 1.480 110.243 108.800 -0.060 0.000 2.176 62 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.253 62 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.253 62 G C 0.323 175.164 174.900 -0.099 0.000 0.979 62 G CA -0.406 44.652 45.100 -0.069 0.000 0.641 62 G HN 0.214 nan 8.290 nan 0.000 0.530 63 N N 0.370 118.999 118.700 -0.119 0.000 2.492 63 N HA 0.336 5.068 4.740 -0.013 0.000 0.262 63 N C 0.263 175.683 175.510 -0.150 0.000 1.202 63 N CA 0.212 53.176 53.050 -0.142 0.000 0.926 63 N CB 0.928 39.301 38.487 -0.191 0.000 1.078 63 N HN 0.536 nan 8.380 nan 0.000 0.454 64 R N 2.575 122.994 120.500 -0.135 0.000 2.422 64 R HA 0.352 4.684 4.340 -0.013 0.000 0.307 64 R C -0.956 175.353 176.300 0.015 0.000 1.004 64 R CA -0.431 55.595 56.100 -0.125 0.000 0.882 64 R CB 0.550 30.673 30.300 -0.294 0.000 1.164 64 R HN 0.503 nan 8.270 nan 0.000 0.489 65 M N 4.200 123.849 119.600 0.081 0.000 2.404 65 M HA 0.274 4.747 4.480 -0.013 0.000 0.338 65 M C -0.575 175.857 176.300 0.220 0.000 1.150 65 M CA -1.178 54.207 55.300 0.141 0.000 1.016 65 M CB 1.884 34.516 32.600 0.052 0.000 1.672 65 M HN 0.401 nan 8.290 nan 0.000 0.448 66 L N 3.080 124.405 121.223 0.169 0.000 2.500 66 L HA 0.116 4.448 4.340 -0.013 0.000 0.272 66 L C -0.498 176.362 176.870 -0.017 0.000 1.149 66 L CA 0.592 55.358 54.840 -0.122 0.000 0.897 66 L CB -0.110 41.968 42.059 0.032 0.000 1.178 66 L HN 0.506 nan 8.230 nan 0.000 0.473 67 D N 5.250 125.626 120.400 -0.040 0.000 2.428 67 D HA 0.184 4.816 4.640 -0.013 0.000 0.221 67 D C 0.280 176.580 176.300 -0.001 0.000 1.123 67 D CA -0.073 53.969 54.000 0.070 0.000 0.869 67 D CB 0.550 41.485 40.800 0.226 0.000 1.032 67 D HN 0.626 nan 8.370 nan 0.000 0.506 68 L N 3.626 124.833 121.223 -0.026 0.000 2.791 68 L HA 0.143 4.475 4.340 -0.013 0.000 0.239 68 L C 0.461 177.285 176.870 -0.076 0.000 1.203 68 L CA -0.221 54.549 54.840 -0.118 0.000 1.002 68 L CB -0.067 41.892 42.059 -0.165 0.000 1.295 68 L HN 0.402 nan 8.230 nan 0.000 0.504 69 Y N 0.870 121.071 120.300 -0.165 0.000 2.581 69 Y HA -0.011 4.532 4.550 -0.013 0.000 0.271 69 Y C 1.688 177.508 175.900 -0.135 0.000 1.100 69 Y CA 0.021 58.019 58.100 -0.170 0.000 1.281 69 Y CB 0.538 38.927 38.460 -0.117 0.000 1.237 69 Y HN 0.326 nan 8.280 nan 0.000 0.514 70 S N 1.410 117.073 115.700 -0.062 0.000 3.631 70 S HA -0.282 4.180 4.470 -0.013 0.000 0.366 70 S C -0.180 174.302 174.600 -0.197 0.000 0.993 70 S CA 0.755 58.875 58.200 -0.133 0.000 1.167 70 S CB -2.346 60.723 63.200 -0.217 0.000 0.909 70 S HN 0.620 nan 8.310 nan 0.000 0.478 71 Q N -0.776 118.935 119.800 -0.148 0.000 2.470 71 Q HA -0.223 4.109 4.340 -0.013 0.000 0.294 71 Q C 0.786 176.551 176.000 -0.391 0.000 1.356 71 Q CA 1.179 56.871 55.803 -0.186 0.000 0.805 71 Q CB -2.671 26.027 28.738 -0.067 0.000 1.157 71 Q HN 1.752 nan 8.270 nan 0.000 0.431 72 I N -2.328 117.737 120.570 -0.841 0.000 6.673 72 I HA -0.310 3.852 4.170 -0.013 0.000 0.126 72 I C 0.545 176.342 176.117 -0.534 0.000 1.823 72 I CA 0.988 61.731 61.300 -0.929 0.000 2.064 72 I CB -2.132 35.565 38.000 -0.505 0.000 3.515 72 I HN 0.518 nan 8.210 nan 0.000 0.178 73 S N 0.250 115.649 115.700 -0.501 0.000 3.672 73 S HA -0.190 4.272 4.470 -0.013 0.000 0.319 73 S C 1.105 175.582 174.600 -0.205 0.000 1.151 73 S CA 1.246 59.259 58.200 -0.313 0.000 0.911 73 S CB -0.903 62.135 63.200 -0.271 0.000 0.939 73 S HN 1.265 nan 8.310 nan 0.000 0.524 74 S N -0.662 114.917 115.700 -0.202 0.000 2.578 74 S HA 0.433 4.896 4.470 -0.013 0.000 0.228 74 S C 0.260 174.782 174.600 -0.130 0.000 1.022 74 S CA -0.432 57.687 58.200 -0.134 0.000 0.967 74 S CB 0.329 63.459 63.200 -0.116 0.000 0.914 74 S HN 0.459 nan 8.310 nan 0.000 0.515 75 I N 4.484 124.950 120.570 -0.174 0.000 2.291 75 I HA 0.334 4.496 4.170 -0.013 0.000 0.290 75 I C -1.549 174.450 176.117 -0.197 0.000 1.050 75 I CA -2.230 58.949 61.300 -0.201 0.000 1.245 75 I CB 1.030 38.830 38.000 -0.333 0.000 1.405 75 I HN 0.088 nan 8.210 nan 0.000 0.478 76 P HA -0.031 nan 4.420 nan 0.000 0.215 76 P C 0.922 178.141 177.300 -0.134 0.000 1.157 76 P CA 1.380 64.392 63.100 -0.146 0.000 0.856 76 P CB 0.561 32.187 31.700 -0.123 0.000 0.786 77 I N -5.143 115.360 120.570 -0.113 0.000 3.326 77 I HA 0.653 4.816 4.170 -0.013 0.000 0.336 77 I C 0.206 176.340 176.117 0.028 0.000 1.543 77 I CA -0.614 60.654 61.300 -0.052 0.000 1.013 77 I CB 0.375 38.304 38.000 -0.118 0.000 1.468 77 I HN 0.039 nan 8.210 nan 0.000 0.515 78 G N 1.186 109.922 108.800 -0.108 0.000 2.756 78 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.678 78 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.678 78 G C -0.881 173.931 174.900 -0.148 0.000 1.349 78 G CA -0.786 44.217 45.100 -0.163 0.000 0.847 78 G HN 0.372 nan 8.290 nan 0.000 0.548 79 Y N 0.481 120.860 120.300 0.131 0.000 2.346 79 Y HA 0.399 4.941 4.550 -0.013 0.000 0.330 79 Y C 1.795 177.776 175.900 0.136 0.000 1.178 79 Y CA 0.935 59.126 58.100 0.151 0.000 1.331 79 Y CB 1.368 39.951 38.460 0.205 0.000 1.253 79 Y HN 1.118 nan 8.280 nan 0.000 0.529 80 S N 0.825 116.699 115.700 0.290 0.000 3.549 80 S HA -0.261 4.201 4.470 -0.013 0.000 0.366 80 S C -0.177 174.503 174.600 0.134 0.000 1.012 80 S CA 0.399 58.710 58.200 0.185 0.000 1.141 80 S CB -1.856 61.443 63.200 0.164 0.000 0.910 80 S HN 0.712 nan 8.310 nan 0.000 0.471 81 H N 1.746 120.861 119.070 0.076 0.000 3.004 81 H HA 0.088 4.636 4.556 -0.013 0.000 0.316 81 H C -1.545 173.807 175.328 0.041 0.000 1.014 81 H CA -1.089 54.988 56.048 0.049 0.000 1.454 81 H CB 0.792 30.570 29.762 0.027 0.000 1.472 81 H HN 0.062 nan 8.280 nan 0.000 0.571 82 P HA -0.141 nan 4.420 nan 0.000 0.217 82 P C 1.081 178.481 177.300 0.165 0.000 1.148 82 P CA 1.923 65.045 63.100 0.037 0.000 0.828 82 P CB 0.124 31.785 31.700 -0.065 0.000 0.783 83 A N -0.882 122.167 122.820 0.381 0.000 1.969 83 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 83 A C 2.142 179.810 177.584 0.140 0.000 1.169 83 A CA 1.208 53.379 52.037 0.222 0.000 0.635 83 A CB -1.426 17.674 19.000 0.168 0.000 0.810 83 A HN 0.137 nan 8.150 nan 0.000 0.445 84 L N -0.851 120.470 121.223 0.165 0.000 2.179 84 L HA -0.080 4.252 4.340 -0.013 0.000 0.208 84 L C 2.442 179.372 176.870 0.099 0.000 1.096 84 L CA 0.528 55.433 54.840 0.108 0.000 0.779 84 L CB -0.549 41.571 42.059 0.101 0.000 0.922 84 L HN 0.206 nan 8.230 nan 0.000 0.443 85 V N 0.961 120.934 119.914 0.097 0.000 2.287 85 V HA -0.362 3.750 4.120 -0.013 0.000 0.248 85 V C 3.177 179.302 176.094 0.053 0.000 1.053 85 V CA 2.628 64.965 62.300 0.060 0.000 1.027 85 V CB -1.033 30.821 31.823 0.051 0.000 0.646 85 V HN 0.565 nan 8.190 nan 0.000 0.447 86 K N -0.241 120.198 120.400 0.064 0.000 2.063 86 K HA -0.151 4.161 4.320 -0.013 0.000 0.208 86 K C 2.033 178.671 176.600 0.064 0.000 1.048 86 K CA 2.015 58.335 56.287 0.055 0.000 0.928 86 K CB -1.004 31.529 32.500 0.055 0.000 0.713 86 K HN 0.518 nan 8.250 nan 0.000 0.442 87 L N 0.480 121.753 121.223 0.082 0.000 2.012 87 L HA -0.197 4.135 4.340 -0.013 0.000 0.210 87 L C 2.611 179.577 176.870 0.159 0.000 1.073 87 L CA 1.370 56.277 54.840 0.113 0.000 0.748 87 L CB -0.596 41.541 42.059 0.129 0.000 0.891 87 L HN 0.240 nan 8.230 nan 0.000 0.431 88 V N -0.657 119.331 119.914 0.124 0.000 2.515 88 V HA -0.262 3.850 4.120 -0.013 0.000 0.250 88 V C 2.309 178.415 176.094 0.019 0.000 1.058 88 V CA 1.484 63.807 62.300 0.039 0.000 1.064 88 V CB -0.525 31.221 31.823 -0.129 0.000 0.675 88 V HN 0.512 nan 8.190 nan 0.000 0.461 89 Q N -0.638 119.179 119.800 0.029 0.000 2.369 89 Q HA -0.064 4.269 4.340 -0.013 0.000 0.206 89 Q C 0.526 176.549 176.000 0.039 0.000 0.963 89 Q CA 0.375 56.191 55.803 0.022 0.000 0.894 89 Q CB 0.005 28.755 28.738 0.020 0.000 0.965 89 Q HN 0.544 nan 8.270 nan 0.000 0.475 90 Q N 0.805 120.642 119.800 0.062 0.000 2.286 90 Q HA 0.044 4.376 4.340 -0.013 0.000 0.267 90 Q C -1.798 174.242 176.000 0.066 0.000 1.028 90 Q CA -1.582 54.257 55.803 0.059 0.000 0.901 90 Q CB 0.535 29.310 28.738 0.062 0.000 1.183 90 Q HN 0.045 nan 8.270 nan 0.000 0.392 91 P HA -0.193 nan 4.420 nan 0.000 0.217 91 P C 0.646 177.978 177.300 0.052 0.000 1.148 91 P CA 1.307 64.435 63.100 0.046 0.000 0.828 91 P CB 0.448 32.167 31.700 0.032 0.000 0.783 92 Q N -1.045 118.783 119.800 0.045 0.000 2.291 92 Q HA -0.101 4.232 4.340 -0.013 0.000 0.206 92 Q C 1.406 177.432 176.000 0.043 0.000 0.976 92 Q CA 1.109 56.934 55.803 0.037 0.000 0.875 92 Q CB -0.834 27.919 28.738 0.026 0.000 0.927 92 Q HN 0.312 nan 8.270 nan 0.000 0.450 93 N N -0.797 117.949 118.700 0.077 0.000 2.336 93 N HA 0.030 4.763 4.740 -0.013 0.000 0.189 93 N C 1.156 176.774 175.510 0.180 0.000 1.113 93 N CA 0.142 53.247 53.050 0.092 0.000 0.858 93 N CB 0.366 38.947 38.487 0.157 0.000 0.970 93 N HN 0.063 nan 8.380 nan 0.000 0.471 94 V N 0.450 120.468 119.914 0.172 0.000 2.255 94 V HA -0.245 3.867 4.120 -0.013 0.000 0.247 94 V C 2.459 178.646 176.094 0.156 0.000 1.051 94 V CA 1.964 64.382 62.300 0.197 0.000 1.018 94 V CB -0.759 31.127 31.823 0.104 0.000 0.641 94 V HN 0.345 nan 8.190 nan 0.000 0.445 95 S N -0.626 115.115 115.700 0.070 0.000 2.387 95 S HA -0.256 4.206 4.470 -0.013 0.000 0.230 95 S C 2.050 176.641 174.600 -0.014 0.000 1.035 95 S CA 2.386 60.603 58.200 0.028 0.000 1.014 95 S CB -0.471 62.734 63.200 0.009 0.000 0.836 95 S HN 0.718 nan 8.310 nan 0.000 0.466 96 T N 0.845 115.349 114.554 -0.083 0.000 2.759 96 T HA -0.038 4.304 4.350 -0.013 0.000 0.269 96 T C 1.188 175.717 174.700 -0.286 0.000 1.042 96 T CA 1.535 63.496 62.100 -0.231 0.000 1.140 96 T CB -0.427 68.212 68.868 -0.381 0.000 0.864 96 T HN 0.535 nan 8.240 nan 0.000 0.455 97 F N 0.593 120.523 119.950 -0.034 0.000 2.512 97 F HA 0.279 4.798 4.527 -0.013 0.000 0.296 97 F C 1.922 177.688 175.800 -0.057 0.000 1.110 97 F CA 0.218 58.189 58.000 -0.048 0.000 1.446 97 F CB -0.126 38.853 39.000 -0.035 0.000 1.092 97 F HN 0.200 nan 8.300 nan 0.000 0.554 98 I N -4.056 116.582 120.570 0.112 0.000 4.288 98 I HA 0.293 4.455 4.170 -0.013 0.000 0.331 98 I C -0.246 175.880 176.117 0.014 0.000 1.322 98 I CA 0.062 61.395 61.300 0.056 0.000 1.149 98 I CB 0.157 38.194 38.000 0.061 0.000 1.112 98 I HN -0.193 nan 8.210 nan 0.000 0.403 99 N N 3.485 122.181 118.700 -0.006 0.000 2.898 99 N HA 0.285 5.017 4.740 -0.013 0.000 0.245 99 N C -0.924 174.560 175.510 -0.043 0.000 1.185 99 N CA -0.202 52.840 53.050 -0.013 0.000 0.879 99 N CB 1.183 39.666 38.487 -0.006 0.000 1.157 99 N HN 0.293 nan 8.380 nan 0.000 0.503 100 R N 2.088 122.550 120.500 -0.063 0.000 2.248 100 R HA 0.285 4.617 4.340 -0.013 0.000 0.328 100 R C -2.203 174.088 176.300 -0.014 0.000 1.067 100 R CA -0.877 55.150 56.100 -0.123 0.000 0.924 100 R CB 0.428 30.543 30.300 -0.308 0.000 1.013 100 R HN 0.178 nan 8.270 nan 0.000 0.454 101 P HA 0.210 nan 4.420 nan 0.000 0.284 101 P C -1.382 175.994 177.300 0.127 0.000 1.258 101 P CA -0.679 62.439 63.100 0.030 0.000 0.824 101 P CB 1.595 33.259 31.700 -0.060 0.000 1.038 102 A N 2.716 125.606 122.820 0.115 0.000 2.666 102 A HA 0.152 4.465 4.320 -0.013 0.000 0.301 102 A C 1.421 178.979 177.584 -0.044 0.000 1.470 102 A CA -0.335 51.747 52.037 0.074 0.000 1.159 102 A CB -1.289 17.749 19.000 0.064 0.000 1.116 102 A HN 0.630 nan 8.150 nan 0.000 0.548 103 L N 2.154 123.304 121.223 -0.121 0.000 2.189 103 L HA -0.206 4.127 4.340 -0.013 0.000 0.214 103 L C 2.602 179.314 176.870 -0.264 0.000 1.097 103 L CA 1.462 56.123 54.840 -0.299 0.000 0.764 103 L CB -0.226 41.613 42.059 -0.367 0.000 0.900 103 L HN 0.766 nan 8.230 nan 0.000 0.436 104 G N 0.316 108.993 108.800 -0.204 0.000 2.484 104 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.218 104 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.218 104 G C 1.442 176.425 174.900 0.138 0.000 1.130 104 G CA 0.923 45.989 45.100 -0.056 0.000 0.784 104 G HN 0.610 nan 8.290 nan 0.000 0.543 105 I N -4.112 116.527 120.570 0.116 0.000 4.244 105 I HA 0.456 4.618 4.170 -0.013 0.000 0.318 105 I C 0.456 176.597 176.117 0.040 0.000 1.282 105 I CA 0.118 61.492 61.300 0.123 0.000 1.276 105 I CB 0.542 38.663 38.000 0.202 0.000 1.183 105 I HN -0.140 nan 8.210 nan 0.000 0.431 106 L N 4.350 125.567 121.223 -0.010 0.000 2.625 106 L HA 0.513 4.846 4.340 -0.013 0.000 0.255 106 L C -2.591 174.223 176.870 -0.093 0.000 1.493 106 L CA -1.427 53.397 54.840 -0.027 0.000 0.796 106 L CB 0.820 42.882 42.059 0.004 0.000 1.064 106 L HN -0.012 nan 8.230 nan 0.000 0.516 107 P HA 0.256 nan 4.420 nan 0.000 0.274 107 P C -2.462 174.769 177.300 -0.114 0.000 1.231 107 P CA -0.988 61.946 63.100 -0.276 0.000 0.790 107 P CB -0.081 31.399 31.700 -0.366 0.000 0.951 108 P HA 0.116 nan 4.420 nan 0.000 0.274 108 P C 0.921 178.255 177.300 0.057 0.000 1.237 108 P CA -0.176 62.922 63.100 -0.003 0.000 0.793 108 P CB 1.045 32.748 31.700 0.005 0.000 0.977 109 E N 2.062 122.287 120.200 0.041 0.000 2.114 109 E HA -0.258 4.084 4.350 -0.013 0.000 0.199 109 E C 1.247 177.886 176.600 0.066 0.000 1.008 109 E CA 1.833 58.261 56.400 0.047 0.000 0.810 109 E CB -0.283 29.433 29.700 0.027 0.000 0.739 109 E HN 0.647 nan 8.360 nan 0.000 0.456 110 N N -0.793 117.946 118.700 0.065 0.000 2.370 110 N HA -0.075 4.657 4.740 -0.013 0.000 0.198 110 N C 1.390 176.954 175.510 0.090 0.000 1.156 110 N CA -0.215 52.868 53.050 0.054 0.000 0.839 110 N CB -0.081 38.420 38.487 0.023 0.000 0.989 110 N HN 0.070 nan 8.380 nan 0.000 0.468 111 F N 1.542 121.473 119.950 -0.031 0.000 2.075 111 F HA -0.123 4.397 4.527 -0.012 0.000 0.297 111 F C 1.939 177.720 175.800 -0.033 0.000 1.113 111 F CA 1.127 59.106 58.000 -0.035 0.000 1.218 111 F CB -0.376 38.606 39.000 -0.030 0.000 0.984 111 F HN -0.087 nan 8.300 nan 0.000 0.472 112 V N 0.425 120.285 119.914 -0.090 0.000 2.358 112 V HA -0.230 3.882 4.120 -0.013 0.000 0.246 112 V C 2.719 178.717 176.094 -0.160 0.000 1.047 112 V CA 2.316 64.503 62.300 -0.188 0.000 1.035 112 V CB -1.756 30.030 31.823 -0.060 0.000 0.658 112 V HN 0.490 nan 8.190 nan 0.000 0.452 113 E N 0.697 120.845 120.200 -0.087 0.000 2.077 113 E HA -0.317 4.025 4.350 -0.013 0.000 0.193 113 E C 2.100 178.645 176.600 -0.093 0.000 0.989 113 E CA 1.807 58.163 56.400 -0.072 0.000 0.800 113 E CB -0.550 29.127 29.700 -0.038 0.000 0.746 113 E HN 0.567 nan 8.360 nan 0.000 0.452 114 K N 0.040 120.380 120.400 -0.100 0.000 2.147 114 K HA 0.077 4.389 4.320 -0.013 0.000 0.205 114 K C 2.046 178.558 176.600 -0.146 0.000 1.049 114 K CA 1.038 57.265 56.287 -0.101 0.000 0.936 114 K CB -0.461 31.996 32.500 -0.072 0.000 0.722 114 K HN 0.430 nan 8.250 nan 0.000 0.446 115 L N 0.010 121.089 121.223 -0.239 0.000 2.093 115 L HA -0.126 4.207 4.340 -0.013 0.000 0.208 115 L C 2.453 179.230 176.870 -0.155 0.000 1.085 115 L CA 1.233 55.924 54.840 -0.249 0.000 0.755 115 L CB -0.301 41.521 42.059 -0.395 0.000 0.904 115 L HN 0.168 nan 8.230 nan 0.000 0.435 116 R N 0.384 120.802 120.500 -0.136 0.000 2.096 116 R HA -0.180 4.152 4.340 -0.013 0.000 0.235 116 R C 2.013 178.260 176.300 -0.088 0.000 1.127 116 R CA 1.676 57.718 56.100 -0.097 0.000 0.968 116 R CB -0.238 30.014 30.300 -0.081 0.000 0.861 116 R HN 0.582 nan 8.270 nan 0.000 0.440 117 E N 0.318 120.465 120.200 -0.088 0.000 2.481 117 E HA -0.040 4.302 4.350 -0.013 0.000 0.195 117 E C 1.031 177.579 176.600 -0.088 0.000 1.047 117 E CA 0.905 57.258 56.400 -0.080 0.000 0.867 117 E CB 0.270 29.931 29.700 -0.065 0.000 0.858 117 E HN 0.225 nan 8.360 nan 0.000 0.513 118 S N 0.774 116.419 115.700 -0.092 0.000 3.541 118 S HA 0.151 4.613 4.470 -0.013 0.000 0.180 118 S C 1.712 176.259 174.600 -0.088 0.000 0.887 118 S CA -0.426 57.721 58.200 -0.089 0.000 1.264 118 S CB -0.667 62.492 63.200 -0.069 0.000 0.873 118 S HN 0.127 nan 8.310 nan 0.000 0.809 119 L N 1.407 122.599 121.223 -0.053 0.000 2.043 119 L HA -0.051 4.282 4.340 -0.013 0.000 0.212 119 L C 2.634 179.590 176.870 0.144 0.000 1.075 119 L CA 1.264 56.130 54.840 0.043 0.000 0.752 119 L CB -0.805 41.246 42.059 -0.014 0.000 0.891 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 L N -0.530 120.722 121.223 0.048 0.000 2.191 120 L HA -0.161 4.171 4.340 -0.013 0.000 0.212 120 L C 2.712 179.560 176.870 -0.038 0.000 1.103 120 L CA 1.298 56.168 54.840 0.050 0.000 0.769 120 L CB -0.587 41.462 42.059 -0.016 0.000 0.908 120 L HN 0.409 nan 8.230 nan 0.000 0.438 121 S N -0.381 115.263 115.700 -0.094 0.000 2.515 121 S HA -0.047 4.415 4.470 -0.013 0.000 0.231 121 S C 1.238 175.697 174.600 -0.236 0.000 0.987 121 S CA 0.660 58.770 58.200 -0.150 0.000 0.936 121 S CB -0.188 62.919 63.200 -0.156 0.000 0.766 121 S HN 0.321 nan 8.310 nan 0.000 0.528 122 V N -2.072 117.678 119.914 -0.272 0.000 2.988 122 V HA 0.748 4.860 4.120 -0.013 0.000 0.356 122 V C 0.493 176.441 176.094 -0.243 0.000 1.380 122 V CA -0.741 61.314 62.300 -0.408 0.000 1.184 122 V CB -0.816 30.428 31.823 -0.964 0.000 1.204 122 V HN 0.498 nan 8.190 nan 0.000 0.530 123 A N 2.209 124.840 122.820 -0.317 0.000 2.546 123 A HA 0.589 4.901 4.320 -0.013 0.000 0.243 123 A C -1.834 175.465 177.584 -0.475 0.000 1.063 123 A CA -0.477 51.165 52.037 -0.658 0.000 0.757 123 A CB -0.430 18.399 19.000 -0.284 0.000 0.991 123 A HN 0.515 nan 8.150 nan 0.000 0.503 124 P HA 0.171 nan 4.420 nan 0.000 0.272 124 P C -0.446 176.753 177.300 -0.168 0.000 1.240 124 P CA -0.394 62.534 63.100 -0.287 0.000 0.791 124 P CB 0.418 31.882 31.700 -0.393 0.000 0.978 125 K N 0.870 121.244 120.400 -0.044 0.000 2.451 125 K HA 0.249 4.561 4.320 -0.013 0.000 0.280 125 K C 1.208 177.785 176.600 -0.039 0.000 1.020 125 K CA 1.033 57.303 56.287 -0.030 0.000 1.008 125 K CB -0.519 31.991 32.500 0.017 0.000 0.917 125 K HN 0.851 nan 8.250 nan 0.000 0.478 126 G N 2.683 111.465 108.800 -0.030 0.000 2.162 126 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.260 126 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.260 126 G C 0.001 174.889 174.900 -0.020 0.000 0.976 126 G CA 0.058 45.150 45.100 -0.014 0.000 0.655 126 G HN 0.544 nan 8.290 nan 0.000 0.533 127 M N 1.612 121.185 119.600 -0.045 0.000 2.006 127 M HA 0.361 4.833 4.480 -0.013 0.000 0.314 127 M C 1.299 177.591 176.300 -0.012 0.000 0.926 127 M CA 0.177 55.461 55.300 -0.027 0.000 0.906 127 M CB 1.743 34.329 32.600 -0.023 0.000 1.422 127 M HN 0.331 nan 8.290 nan 0.000 0.397 128 S N 1.012 116.696 115.700 -0.027 0.000 2.528 128 S HA 0.128 4.590 4.470 -0.013 0.000 0.219 128 S C 0.589 175.150 174.600 -0.065 0.000 0.985 128 S CA 0.004 58.187 58.200 -0.028 0.000 0.914 128 S CB 0.281 63.466 63.200 -0.024 0.000 0.776 128 S HN 0.629 nan 8.310 nan 0.000 0.526 129 Q N 0.784 120.473 119.800 -0.186 0.000 2.214 129 Q HA 0.687 5.020 4.340 -0.013 0.000 0.251 129 Q C -1.148 174.638 176.000 -0.358 0.000 0.936 129 Q CA -0.598 54.969 55.803 -0.392 0.000 0.894 129 Q CB 1.863 30.065 28.738 -0.894 0.000 1.252 129 Q HN 0.409 nan 8.270 nan 0.000 0.448 130 L N 1.788 122.834 121.223 -0.295 0.000 2.526 130 L HA 0.545 4.878 4.340 -0.013 0.000 0.263 130 L C -1.804 174.901 176.870 -0.276 0.000 0.943 130 L CA -0.128 54.515 54.840 -0.329 0.000 0.859 130 L CB 1.753 43.605 42.059 -0.345 0.000 1.313 130 L HN 0.620 nan 8.230 nan 0.000 0.406 131 I N 3.299 123.593 120.570 -0.460 0.000 2.498 131 I HA 0.516 4.679 4.170 -0.013 0.000 0.290 131 I C -0.065 175.763 176.117 -0.482 0.000 1.032 131 I CA -0.539 60.484 61.300 -0.461 0.000 1.073 131 I CB 2.523 40.138 38.000 -0.642 0.000 1.251 131 I HN 0.745 nan 8.210 nan 0.000 0.426 132 T N 4.099 118.519 114.554 -0.224 0.000 2.922 132 T HA 0.718 5.060 4.350 -0.013 0.000 0.285 132 T C -0.268 174.348 174.700 -0.140 0.000 1.005 132 T CA -0.743 61.272 62.100 -0.143 0.000 1.061 132 T CB 1.695 70.578 68.868 0.026 0.000 1.007 132 T HN 0.323 nan 8.240 nan 0.000 0.502 133 M N 0.480 120.005 119.600 -0.125 0.000 2.622 133 M HA 0.533 5.005 4.480 -0.013 0.000 0.276 133 M C 0.813 177.089 176.300 -0.041 0.000 1.265 133 M CA -0.968 54.285 55.300 -0.078 0.000 0.850 133 M CB 1.670 34.217 32.600 -0.089 0.000 1.720 133 M HN 0.831 nan 8.290 nan 0.000 0.465 134 A N 0.460 123.279 122.820 -0.001 0.000 2.072 134 A HA 0.239 4.552 4.320 -0.013 0.000 0.216 134 A C 0.744 178.331 177.584 0.005 0.000 1.156 134 A CA 1.084 53.134 52.037 0.021 0.000 0.701 134 A CB -0.179 18.863 19.000 0.070 0.000 0.816 134 A HN 0.951 nan 8.150 nan 0.000 0.458 135 C N -5.631 113.660 119.300 -0.016 0.000 3.336 135 C HA 0.759 5.211 4.460 -0.013 0.000 0.339 135 C C 1.701 176.662 174.990 -0.048 0.000 1.468 135 C CA -0.072 58.935 59.018 -0.017 0.000 1.287 135 C CB 1.009 28.748 27.740 -0.001 0.000 1.682 135 C HN 0.434 nan 8.230 nan 0.000 0.451 136 G N 1.020 109.804 108.800 -0.027 0.000 2.418 136 G HA2 -0.021 3.931 3.960 -0.013 0.000 0.217 136 G HA3 -0.021 3.931 3.960 -0.013 0.000 0.217 136 G C 1.437 176.292 174.900 -0.075 0.000 1.158 136 G CA 1.453 46.530 45.100 -0.037 0.000 0.771 136 G HN 0.884 nan 8.290 nan 0.000 0.545 137 S N 0.152 115.817 115.700 -0.058 0.000 2.355 137 S HA -0.188 4.275 4.470 -0.013 0.000 0.222 137 S C 2.578 177.108 174.600 -0.116 0.000 1.031 137 S CA 1.511 59.659 58.200 -0.088 0.000 0.993 137 S CB -0.575 62.595 63.200 -0.050 0.000 0.859 137 S HN 0.773 nan 8.310 nan 0.000 0.453 138 C N 1.225 120.479 119.300 -0.077 0.000 2.448 138 C HA 0.135 4.587 4.460 -0.013 0.000 0.280 138 C C 2.663 177.596 174.990 -0.095 0.000 1.398 138 C CA -0.015 58.962 59.018 -0.068 0.000 1.774 138 C CB -1.570 26.156 27.740 -0.023 0.000 1.888 138 C HN 0.380 nan 8.230 nan 0.000 0.519 139 S N 2.275 117.902 115.700 -0.122 0.000 2.355 139 S HA -0.127 4.335 4.470 -0.013 0.000 0.222 139 S C 1.808 176.209 174.600 -0.332 0.000 1.031 139 S CA 1.675 59.804 58.200 -0.118 0.000 0.993 139 S CB -0.403 62.687 63.200 -0.184 0.000 0.859 139 S HN 0.673 nan 8.310 nan 0.000 0.453 140 N N 1.236 119.682 118.700 -0.422 0.000 2.142 140 N HA -0.034 4.698 4.740 -0.013 0.000 0.186 140 N C 1.694 176.529 175.510 -1.125 0.000 1.023 140 N CA 0.807 53.394 53.050 -0.772 0.000 0.852 140 N CB -0.363 37.731 38.487 -0.654 0.000 0.998 140 N HN 0.399 nan 8.380 nan 0.000 0.424 141 E N 0.931 120.748 120.200 -0.638 0.000 2.058 141 E HA -0.099 4.243 4.350 -0.013 0.000 0.194 141 E C 1.300 177.750 176.600 -0.249 0.000 0.997 141 E CA 0.782 56.965 56.400 -0.362 0.000 0.801 141 E CB -0.281 29.363 29.700 -0.093 0.000 0.746 141 E HN 0.427 nan 8.360 nan 0.000 0.450 142 N N 0.355 118.911 118.700 -0.241 0.000 2.409 142 N HA -0.032 4.701 4.740 -0.013 0.000 0.179 142 N C 1.715 176.946 175.510 -0.465 0.000 1.032 142 N CA 0.763 53.728 53.050 -0.141 0.000 0.898 142 N CB 0.117 38.669 38.487 0.109 0.000 0.971 142 N HN 0.076 nan 8.380 nan 0.000 0.441 143 A N 0.893 123.167 122.820 -0.909 0.000 1.898 143 A HA -0.030 4.282 4.320 -0.013 0.000 0.216 143 A C 1.975 179.270 177.584 -0.481 0.000 1.181 143 A CA 0.774 52.157 52.037 -1.090 0.000 0.620 143 A CB -0.877 17.487 19.000 -1.060 0.000 0.819 143 A HN 0.224 nan 8.150 nan 0.000 0.442 144 F N 0.310 119.999 119.950 -0.435 0.000 2.095 144 F HA -0.223 4.296 4.527 -0.014 0.000 0.298 144 F C 2.520 178.061 175.800 -0.431 0.000 1.104 144 F CA 1.333 59.041 58.000 -0.486 0.000 1.232 144 F CB -0.161 38.692 39.000 -0.245 0.000 0.987 144 F HN 0.165 nan 8.300 nan 0.000 0.475 145 K N -0.085 120.380 120.400 0.108 0.000 2.057 145 K HA -0.120 4.193 4.320 -0.013 0.000 0.207 145 K C 1.909 178.611 176.600 0.170 0.000 1.049 145 K CA 1.790 58.226 56.287 0.247 0.000 0.931 145 K CB -0.604 32.024 32.500 0.213 0.000 0.714 145 K HN 0.186 nan 8.250 nan 0.000 0.440 146 T N 2.014 116.590 114.554 0.037 0.000 2.720 146 T HA -0.121 4.221 4.350 -0.013 0.000 0.268 146 T C 1.951 176.788 174.700 0.228 0.000 1.037 146 T CA 1.164 63.320 62.100 0.093 0.000 1.144 146 T CB -0.171 68.648 68.868 -0.083 0.000 0.864 146 T HN 0.146 nan 8.240 nan 0.000 0.444 147 I N -0.079 120.552 120.570 0.102 0.000 2.252 147 I HA -0.106 4.057 4.170 -0.013 0.000 0.245 147 I C 1.992 178.331 176.117 0.371 0.000 1.102 147 I CA 1.436 62.881 61.300 0.242 0.000 1.385 147 I CB -0.374 37.573 38.000 -0.089 0.000 1.064 147 I HN 0.230 nan 8.210 nan 0.000 0.414 148 F N 0.208 120.330 119.950 0.288 0.000 2.171 148 F HA -0.247 4.272 4.527 -0.013 0.000 0.300 148 F C 2.583 178.558 175.800 0.291 0.000 1.090 148 F CA 1.063 59.219 58.000 0.260 0.000 1.293 148 F CB -0.347 38.731 39.000 0.130 0.000 1.013 148 F HN -0.016 nan 8.300 nan 0.000 0.486 149 M N -1.330 118.533 119.600 0.439 0.000 2.175 149 M HA -0.217 4.255 4.480 -0.013 0.000 0.264 149 M C 2.036 178.519 176.300 0.305 0.000 1.063 149 M CA 1.688 57.187 55.300 0.333 0.000 1.119 149 M CB -0.541 32.232 32.600 0.289 0.000 1.377 149 M HN 0.414 nan 8.290 nan 0.000 0.415 150 W N -0.157 121.219 121.300 0.127 0.000 2.388 150 W HA -0.228 4.423 4.660 -0.014 0.000 0.294 150 W C 1.999 178.514 176.519 -0.006 0.000 1.212 150 W CA 1.329 58.644 57.345 -0.051 0.000 1.271 150 W CB -0.546 28.733 29.460 -0.303 0.000 1.126 150 W HN 0.177 nan 8.180 nan 0.000 0.535 151 Y N 1.071 121.347 120.300 -0.040 0.000 2.200 151 Y HA -0.170 4.371 4.550 -0.014 0.000 0.290 151 Y C 2.631 178.441 175.900 -0.150 0.000 1.137 151 Y CA 2.092 60.012 58.100 -0.301 0.000 1.163 151 Y CB -0.313 38.195 38.460 0.080 0.000 0.988 151 Y HN -0.265 nan 8.280 nan 0.000 0.518 152 R N -0.639 120.012 120.500 0.252 0.000 2.075 152 R HA -0.134 4.198 4.340 -0.013 0.000 0.232 152 R C 2.617 178.925 176.300 0.013 0.000 1.126 152 R CA 1.215 57.427 56.100 0.188 0.000 0.963 152 R CB -1.264 29.152 30.300 0.192 0.000 0.858 152 R HN 0.302 nan 8.270 nan 0.000 0.435 153 S N 1.127 116.806 115.700 -0.035 0.000 2.370 153 S HA -0.206 4.256 4.470 -0.013 0.000 0.226 153 S C 1.962 176.429 174.600 -0.221 0.000 1.033 153 S CA 1.892 60.029 58.200 -0.105 0.000 1.011 153 S CB -0.019 63.137 63.200 -0.073 0.000 0.852 153 S HN 0.372 nan 8.310 nan 0.000 0.457 154 K N 0.443 120.596 120.400 -0.412 0.000 2.057 154 K HA -0.091 4.222 4.320 -0.013 0.000 0.207 154 K C 2.042 178.438 176.600 -0.341 0.000 1.049 154 K CA 1.737 57.714 56.287 -0.517 0.000 0.931 154 K CB -0.235 31.673 32.500 -0.987 0.000 0.714 154 K HN 0.496 nan 8.250 nan 0.000 0.440 155 E N -0.012 120.033 120.200 -0.258 0.000 2.107 155 E HA -0.161 4.181 4.350 -0.013 0.000 0.191 155 E C 2.017 178.572 176.600 -0.076 0.000 0.982 155 E CA 1.202 57.528 56.400 -0.123 0.000 0.809 155 E CB 0.083 29.793 29.700 0.015 0.000 0.756 155 E HN 0.428 nan 8.360 nan 0.000 0.459 156 R N 0.341 120.799 120.500 -0.070 0.000 2.276 156 R HA 0.166 4.498 4.340 -0.013 0.000 0.196 156 R C 1.060 177.309 176.300 -0.085 0.000 0.961 156 R CA 0.675 56.740 56.100 -0.058 0.000 1.024 156 R CB 0.048 30.323 30.300 -0.042 0.000 0.940 156 R HN 0.086 nan 8.270 nan 0.000 0.480 157 G N -0.036 108.698 108.800 -0.109 0.000 2.601 157 G HA2 -0.392 3.560 3.960 -0.013 0.000 0.252 157 G HA3 -0.392 3.560 3.960 -0.013 0.000 0.252 157 G C -0.108 174.728 174.900 -0.106 0.000 1.294 157 G CA 0.155 45.191 45.100 -0.106 0.000 0.912 157 G HN 0.644 nan 8.290 nan 0.000 0.574 158 Q N -0.649 119.096 119.800 -0.090 0.000 3.179 158 Q HA 0.630 4.962 4.340 -0.013 0.000 0.328 158 Q C 0.643 176.585 176.000 -0.097 0.000 1.336 158 Q CA 1.121 56.870 55.803 -0.090 0.000 0.939 158 Q CB -0.478 28.220 28.738 -0.066 0.000 1.658 158 Q HN 1.641 nan 8.270 nan 0.000 0.486 159 S N -0.392 115.235 115.700 -0.122 0.000 2.677 159 S HA 0.921 5.383 4.470 -0.013 0.000 0.304 159 S C 0.088 174.574 174.600 -0.190 0.000 1.108 159 S CA -0.271 57.858 58.200 -0.119 0.000 0.944 159 S CB 1.767 64.915 63.200 -0.087 0.000 1.127 159 S HN 0.988 nan 8.310 nan 0.000 0.511 160 A N 0.466 123.195 122.820 -0.152 0.000 2.287 160 A HA 0.681 4.993 4.320 -0.013 0.000 0.273 160 A C -0.484 176.999 177.584 -0.169 0.000 1.091 160 A CA -0.528 51.393 52.037 -0.193 0.000 0.817 160 A CB -0.312 18.648 19.000 -0.065 0.000 1.069 160 A HN 0.630 nan 8.150 nan 0.000 0.492 161 F N 1.466 121.418 119.950 0.003 0.000 2.572 161 F HA 0.201 4.720 4.527 -0.014 0.000 0.370 161 F C 1.650 177.448 175.800 -0.002 0.000 1.103 161 F CA 0.678 58.679 58.000 0.001 0.000 1.286 161 F CB 0.551 39.554 39.000 0.004 0.000 1.105 161 F HN 0.643 nan 8.300 nan 0.000 0.583 162 S N 2.206 118.015 115.700 0.181 0.000 2.584 162 S HA 0.320 4.783 4.470 -0.013 0.000 0.270 162 S C 1.111 175.763 174.600 0.087 0.000 1.346 162 S CA -0.427 57.831 58.200 0.098 0.000 1.018 162 S CB 1.406 64.644 63.200 0.064 0.000 0.899 162 S HN 0.794 nan 8.310 nan 0.000 0.542 163 K N 1.040 121.472 120.400 0.053 0.000 2.026 163 K HA -0.104 4.209 4.320 -0.013 0.000 0.208 163 K C 2.051 178.662 176.600 0.019 0.000 1.048 163 K CA 1.941 58.248 56.287 0.033 0.000 0.929 163 K CB -1.654 30.859 32.500 0.022 0.000 0.713 163 K HN 0.895 nan 8.250 nan 0.000 0.439 164 E N 0.188 120.399 120.200 0.018 0.000 2.070 164 E HA -0.258 4.085 4.350 -0.013 0.000 0.197 164 E C 2.158 178.757 176.600 -0.001 0.000 1.004 164 E CA 1.711 58.115 56.400 0.007 0.000 0.805 164 E CB -0.059 29.645 29.700 0.008 0.000 0.744 164 E HN 0.748 nan 8.360 nan 0.000 0.451 165 E N 0.121 120.328 120.200 0.012 0.000 2.077 165 E HA -0.180 4.162 4.350 -0.013 0.000 0.193 165 E C 2.250 178.823 176.600 -0.044 0.000 0.989 165 E CA 1.070 57.468 56.400 -0.003 0.000 0.800 165 E CB -0.043 29.684 29.700 0.046 0.000 0.746 165 E HN 0.310 nan 8.360 nan 0.000 0.452 166 L N 0.623 121.822 121.223 -0.039 0.000 2.131 166 L HA -0.193 4.139 4.340 -0.013 0.000 0.210 166 L C 2.228 179.061 176.870 -0.063 0.000 1.092 166 L CA 1.139 55.930 54.840 -0.081 0.000 0.759 166 L CB -0.196 41.834 42.059 -0.049 0.000 0.903 166 L HN 0.130 nan 8.230 nan 0.000 0.435 167 E N -0.488 119.689 120.200 -0.038 0.000 2.033 167 E HA -0.156 4.186 4.350 -0.013 0.000 0.189 167 E C 2.191 178.770 176.600 -0.036 0.000 0.979 167 E CA 1.711 58.091 56.400 -0.032 0.000 0.802 167 E CB -0.033 29.655 29.700 -0.020 0.000 0.763 167 E HN 0.519 nan 8.360 nan 0.000 0.449 168 T N -0.360 114.174 114.554 -0.034 0.000 2.833 168 T HA -0.194 4.149 4.350 -0.013 0.000 0.269 168 T C 2.413 177.087 174.700 -0.044 0.000 1.054 168 T CA 1.185 63.265 62.100 -0.034 0.000 1.135 168 T CB -1.089 67.760 68.868 -0.031 0.000 0.869 168 T HN 0.446 nan 8.240 nan 0.000 0.466 169 C N 1.387 120.653 119.300 -0.058 0.000 2.419 169 C HA 0.165 4.617 4.460 -0.013 0.000 0.281 169 C C 2.611 177.568 174.990 -0.055 0.000 1.336 169 C CA -0.011 58.967 59.018 -0.067 0.000 1.770 169 C CB -1.486 26.195 27.740 -0.098 0.000 1.929 169 C HN 0.352 nan 8.230 nan 0.000 0.509 170 M N 1.996 121.565 119.600 -0.053 0.000 2.394 170 M HA 0.166 4.638 4.480 -0.013 0.000 0.264 170 M C 1.725 178.006 176.300 -0.032 0.000 1.073 170 M CA 1.294 56.568 55.300 -0.044 0.000 1.111 170 M CB -0.791 31.783 32.600 -0.044 0.000 1.401 170 M HN 0.752 nan 8.290 nan 0.000 0.448 171 I N -2.848 117.704 120.570 -0.030 0.000 3.736 171 I HA 0.295 4.457 4.170 -0.013 0.000 0.338 171 I C -0.614 175.490 176.117 -0.021 0.000 1.558 171 I CA -0.289 60.996 61.300 -0.024 0.000 1.147 171 I CB -0.317 37.670 38.000 -0.022 0.000 1.275 171 I HN 0.065 nan 8.210 nan 0.000 0.454 172 N N 1.515 120.202 118.700 -0.022 0.000 2.747 172 N HA -0.211 4.521 4.740 -0.013 0.000 0.249 172 N C -0.501 174.998 175.510 -0.018 0.000 1.107 172 N CA 1.064 54.105 53.050 -0.015 0.000 0.707 172 N CB -1.386 37.096 38.487 -0.008 0.000 1.054 172 N HN 0.745 nan 8.380 nan 0.000 0.555 173 Q N -0.698 119.086 119.800 -0.027 0.000 2.387 173 Q HA 0.780 5.112 4.340 -0.013 0.000 0.273 173 Q C -0.144 175.832 176.000 -0.040 0.000 1.089 173 Q CA -0.706 55.081 55.803 -0.027 0.000 0.824 173 Q CB 1.803 30.527 28.738 -0.022 0.000 1.367 173 Q HN 0.307 nan 8.270 nan 0.000 0.443 174 A N 2.156 124.953 122.820 -0.039 0.000 2.425 174 A HA 0.236 4.549 4.320 -0.013 0.000 0.242 174 A C -1.692 175.870 177.584 -0.036 0.000 1.077 174 A CA -0.816 51.191 52.037 -0.052 0.000 0.781 174 A CB -0.177 18.798 19.000 -0.041 0.000 1.020 174 A HN 0.593 nan 8.150 nan 0.000 0.494 175 P HA 0.061 nan 4.420 nan 0.000 0.251 175 P C 1.428 178.683 177.300 -0.074 0.000 1.223 175 P CA 0.961 64.028 63.100 -0.056 0.000 0.796 175 P CB 0.064 31.748 31.700 -0.026 0.000 1.068 176 G N 0.698 109.462 108.800 -0.059 0.000 2.476 176 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.218 176 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.218 176 G C 0.406 175.247 174.900 -0.098 0.000 1.164 176 G CA 0.643 45.701 45.100 -0.069 0.000 0.768 176 G HN 0.348 nan 8.290 nan 0.000 0.560 177 C N 2.631 121.870 119.300 -0.103 0.000 2.206 177 C HA 0.469 4.921 4.460 -0.013 0.000 0.324 177 C C -2.082 172.795 174.990 -0.188 0.000 1.120 177 C CA -1.740 57.201 59.018 -0.129 0.000 1.546 177 C CB 0.701 28.396 27.740 -0.075 0.000 2.023 177 C HN 0.265 nan 8.230 nan 0.000 0.448 178 P HA 0.150 nan 4.420 nan 0.000 0.274 178 P C -0.096 176.968 177.300 -0.394 0.000 1.231 178 P CA 0.077 62.869 63.100 -0.513 0.000 0.790 178 P CB 0.731 31.774 31.700 -1.094 0.000 0.951 179 D N 0.750 121.024 120.400 -0.210 0.000 2.881 179 D HA 0.080 4.712 4.640 -0.013 0.000 0.240 179 D C -0.232 176.175 176.300 0.178 0.000 1.249 179 D CA -0.260 53.753 54.000 0.021 0.000 0.839 179 D CB -0.976 39.878 40.800 0.091 0.000 1.042 179 D HN 0.313 nan 8.370 nan 0.000 0.475 180 Y N -0.051 120.132 120.300 -0.195 0.000 2.300 180 Y HA 0.228 4.770 4.550 -0.012 0.000 0.328 180 Y C 1.409 177.099 175.900 -0.349 0.000 1.270 180 Y CA -0.938 57.016 58.100 -0.244 0.000 1.352 180 Y CB 1.046 39.363 38.460 -0.239 0.000 1.286 180 Y HN -0.003 nan 8.280 nan 0.000 0.536 181 S N 1.636 117.166 115.700 -0.283 0.000 2.634 181 S HA 0.656 5.119 4.470 -0.013 0.000 0.296 181 S C -1.300 172.710 174.600 -0.984 0.000 1.104 181 S CA -0.921 56.646 58.200 -1.054 0.000 0.920 181 S CB 2.076 64.892 63.200 -0.639 0.000 1.111 181 S HN 0.396 nan 8.310 nan 0.000 0.493 182 I N 1.934 121.563 120.570 -1.569 0.000 2.406 182 I HA 0.404 4.566 4.170 -0.013 0.000 0.290 182 I C -0.437 175.358 176.117 -0.536 0.000 0.999 182 I CA -0.772 59.951 61.300 -0.962 0.000 1.124 182 I CB 1.508 38.764 38.000 -1.241 0.000 1.289 182 I HN 0.793 nan 8.210 nan 0.000 0.441 183 L N 7.060 128.075 121.223 -0.347 0.000 2.305 183 L HA 0.437 4.770 4.340 -0.013 0.000 0.281 183 L C 0.355 177.154 176.870 -0.118 0.000 1.085 183 L CA 0.252 54.946 54.840 -0.244 0.000 0.813 183 L CB 0.854 42.754 42.059 -0.265 0.000 1.157 183 L HN 0.859 nan 8.230 nan 0.000 0.436 184 S N 2.987 118.658 115.700 -0.048 0.000 2.704 184 S HA 0.680 5.142 4.470 -0.013 0.000 0.296 184 S C -0.865 173.744 174.600 0.016 0.000 1.138 184 S CA -0.793 57.513 58.200 0.177 0.000 0.875 184 S CB 1.465 64.933 63.200 0.447 0.000 1.151 184 S HN 0.387 nan 8.310 nan 0.000 0.500 185 F N 0.720 120.869 119.950 0.332 0.000 2.492 185 F HA 0.602 5.122 4.527 -0.013 0.000 0.327 185 F C 0.367 176.314 175.800 0.245 0.000 1.079 185 F CA -1.112 57.054 58.000 0.276 0.000 0.967 185 F CB 1.724 40.971 39.000 0.412 0.000 1.169 185 F HN 0.590 nan 8.300 nan 0.000 0.472 186 M N 2.273 122.045 119.600 0.286 0.000 2.250 186 M HA 0.335 4.807 4.480 -0.013 0.000 0.337 186 M C 1.066 177.540 176.300 0.289 0.000 1.161 186 M CA 0.932 56.363 55.300 0.218 0.000 1.088 186 M CB -0.391 32.297 32.600 0.147 0.000 1.639 186 M HN 0.873 nan 8.290 nan 0.000 0.447 187 G N 2.687 111.634 108.800 0.245 0.000 2.179 187 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.260 187 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.260 187 G C 0.263 175.233 174.900 0.117 0.000 0.977 187 G CA 0.449 45.640 45.100 0.153 0.000 0.641 187 G HN 1.358 nan 8.290 nan 0.000 0.533 188 A N -0.477 122.464 122.820 0.202 0.000 2.351 188 A HA 0.737 5.049 4.320 -0.013 0.000 0.257 188 A C -0.479 177.104 177.584 -0.003 0.000 1.087 188 A CA 0.252 52.327 52.037 0.064 0.000 0.798 188 A CB 0.677 19.819 19.000 0.236 0.000 1.033 188 A HN 1.401 nan 8.150 nan 0.000 0.488 189 F N 1.306 121.019 119.950 -0.396 0.000 2.562 189 F HA 0.508 5.027 4.527 -0.013 0.000 0.319 189 F C 0.107 175.607 175.800 -0.500 0.000 1.154 189 F CA -0.453 57.360 58.000 -0.313 0.000 0.931 189 F CB 1.522 40.445 39.000 -0.128 0.000 1.198 189 F HN 0.669 nan 8.300 nan 0.000 0.444 190 H N 3.915 122.686 119.070 -0.498 0.000 2.916 190 H HA 0.466 5.015 4.556 -0.013 0.000 0.262 190 H C 0.690 175.764 175.328 -0.423 0.000 1.178 190 H CA 0.267 56.152 56.048 -0.272 0.000 1.090 190 H CB 0.796 30.524 29.762 -0.056 0.000 1.657 190 H HN 0.850 nan 8.280 nan 0.000 0.601 191 G N 0.965 109.238 108.800 -0.880 0.000 2.408 191 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.682 191 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.682 191 G C -0.129 174.503 174.900 -0.446 0.000 1.303 191 G CA -0.810 43.987 45.100 -0.504 0.000 0.966 191 G HN 0.249 nan 8.290 nan 0.000 0.560 192 R N -0.536 119.852 120.500 -0.188 0.000 2.531 192 R HA 0.269 4.601 4.340 -0.013 0.000 0.316 192 R C 1.252 177.529 176.300 -0.039 0.000 0.955 192 R CA 0.491 56.528 56.100 -0.105 0.000 1.120 192 R CB 0.767 31.042 30.300 -0.042 0.000 1.361 192 R HN 0.869 nan 8.270 nan 0.000 0.534 193 T N -1.407 113.132 114.554 -0.024 0.000 2.802 193 T HA 0.092 4.434 4.350 -0.013 0.000 0.305 193 T C 1.447 176.170 174.700 0.038 0.000 1.053 193 T CA -0.285 61.821 62.100 0.010 0.000 1.058 193 T CB 0.922 69.800 68.868 0.018 0.000 0.988 193 T HN -0.045 nan 8.240 nan 0.000 0.539 194 M N 1.184 120.817 119.600 0.055 0.000 2.279 194 M HA 0.000 4.472 4.480 -0.013 0.000 0.264 194 M C 2.499 178.894 176.300 0.158 0.000 1.062 194 M CA 1.685 57.020 55.300 0.059 0.000 1.099 194 M CB -0.826 31.789 32.600 0.025 0.000 1.394 194 M HN 0.975 nan 8.290 nan 0.000 0.426 195 G N -0.288 108.662 108.800 0.250 0.000 2.425 195 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.213 195 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.213 195 G C 1.492 176.667 174.900 0.459 0.000 1.201 195 G CA 0.677 46.023 45.100 0.411 0.000 0.799 195 G HN 0.453 nan 8.290 nan 0.000 0.534 196 C N 0.134 119.644 119.300 0.349 0.000 2.401 196 C HA -0.065 4.388 4.460 -0.013 0.000 0.276 196 C C 2.742 177.814 174.990 0.136 0.000 1.233 196 C CA 0.813 59.990 59.018 0.264 0.000 1.753 196 C CB -1.060 26.684 27.740 0.006 0.000 2.029 196 C HN 0.416 nan 8.230 nan 0.000 0.478 197 L N 1.665 122.916 121.223 0.046 0.000 2.083 197 L HA -0.049 4.283 4.340 -0.013 0.000 0.209 197 L C 2.571 179.413 176.870 -0.047 0.000 1.083 197 L CA 2.091 56.905 54.840 -0.043 0.000 0.752 197 L CB -0.785 41.255 42.059 -0.031 0.000 0.899 197 L HN 0.285 nan 8.230 nan 0.000 0.433 198 A N -1.502 121.328 122.820 0.017 0.000 2.019 198 A HA -0.200 4.112 4.320 -0.013 0.000 0.219 198 A C 2.202 179.829 177.584 0.071 0.000 1.164 198 A CA 2.032 54.063 52.037 -0.010 0.000 0.644 198 A CB -1.077 17.815 19.000 -0.179 0.000 0.805 198 A HN 0.597 nan 8.150 nan 0.000 0.449 199 T N -4.202 110.434 114.554 0.137 0.000 3.060 199 T HA 0.161 4.503 4.350 -0.013 0.000 0.249 199 T C 0.628 175.321 174.700 -0.012 0.000 1.079 199 T CA 0.608 62.856 62.100 0.247 0.000 1.013 199 T CB -0.261 68.827 68.868 0.367 0.000 0.975 199 T HN 0.151 nan 8.240 nan 0.000 0.518 200 T N 2.878 117.234 114.554 -0.329 0.000 2.856 200 T HA 0.339 4.681 4.350 -0.013 0.000 0.292 200 T C -0.414 173.814 174.700 -0.788 0.000 0.980 200 T CA -0.424 61.437 62.100 -0.398 0.000 1.091 200 T CB 0.398 69.076 68.868 -0.317 0.000 0.936 200 T HN 0.387 nan 8.240 nan 0.000 0.503 201 H N 1.461 120.618 119.070 0.146 0.000 2.947 201 H HA 0.207 4.755 4.556 -0.013 0.000 0.222 201 H C 0.935 176.346 175.328 0.138 0.000 1.414 201 H CA -0.260 55.870 56.048 0.138 0.000 1.224 201 H CB 0.109 29.954 29.762 0.138 0.000 2.100 201 H HN 0.639 nan 8.280 nan 0.000 0.524 202 S N -0.083 115.750 115.700 0.222 0.000 2.384 202 S HA 0.118 4.580 4.470 -0.013 0.000 0.217 202 S C 0.793 175.427 174.600 0.056 0.000 1.041 202 S CA 0.208 58.534 58.200 0.211 0.000 0.948 202 S CB 1.298 64.763 63.200 0.440 0.000 0.872 202 S HN 0.271 nan 8.310 nan 0.000 0.512 203 K N -0.685 119.673 120.400 -0.069 0.000 2.542 203 K HA 0.646 4.958 4.320 -0.013 0.000 0.259 203 K C 0.389 176.874 176.600 -0.192 0.000 0.932 203 K CA -0.068 56.063 56.287 -0.259 0.000 0.820 203 K CB 1.672 33.797 32.500 -0.625 0.000 1.345 203 K HN 0.109 nan 8.250 nan 0.000 0.432 204 A N 3.301 126.063 122.820 -0.095 0.000 1.908 204 A HA -0.148 4.164 4.320 -0.013 0.000 0.218 204 A C 1.679 179.253 177.584 -0.016 0.000 1.181 204 A CA 1.572 53.594 52.037 -0.025 0.000 0.627 204 A CB -0.478 18.517 19.000 -0.008 0.000 0.818 204 A HN 0.728 nan 8.150 nan 0.000 0.445 205 I N -0.060 120.475 120.570 -0.058 0.000 2.423 205 I HA -0.252 3.910 4.170 -0.013 0.000 0.254 205 I C 2.024 178.223 176.117 0.136 0.000 1.151 205 I CA 1.600 62.911 61.300 0.019 0.000 1.421 205 I CB -0.526 37.484 38.000 0.016 0.000 1.079 205 I HN 0.519 nan 8.210 nan 0.000 0.431 206 H N -0.547 118.558 119.070 0.059 0.000 2.462 206 H HA 0.001 4.549 4.556 -0.013 0.000 0.292 206 H C 1.583 176.939 175.328 0.048 0.000 1.049 206 H CA 0.674 56.767 56.048 0.075 0.000 1.334 206 H CB 0.238 30.078 29.762 0.130 0.000 1.404 206 H HN 0.219 nan 8.280 nan 0.000 0.544 207 K N 0.492 120.984 120.400 0.154 0.000 2.365 207 K HA 0.131 4.443 4.320 -0.013 0.000 0.195 207 K C 0.764 177.393 176.600 0.049 0.000 1.079 207 K CA -0.137 56.200 56.287 0.083 0.000 0.979 207 K CB 0.573 33.117 32.500 0.074 0.000 0.929 207 K HN 0.170 nan 8.250 nan 0.000 0.523 208 I N 2.766 123.365 120.570 0.049 0.000 2.752 208 I HA -0.162 4.001 4.170 -0.013 0.000 0.287 208 I C -0.325 175.803 176.117 0.019 0.000 1.188 208 I CA 1.023 62.340 61.300 0.029 0.000 1.427 208 I CB 0.323 38.339 38.000 0.027 0.000 1.365 208 I HN 0.324 nan 8.210 nan 0.000 0.585 209 D N 4.258 124.662 120.400 0.006 0.000 2.911 209 D HA -0.161 4.471 4.640 -0.013 0.000 0.199 209 D C -0.492 175.799 176.300 -0.016 0.000 1.041 209 D CA 0.913 54.911 54.000 -0.004 0.000 1.013 209 D CB -0.850 39.951 40.800 0.002 0.000 1.093 209 D HN 0.206 nan 8.370 nan 0.000 0.431 210 I N 1.319 121.878 120.570 -0.019 0.000 2.336 210 I HA 0.322 4.484 4.170 -0.013 0.000 0.292 210 I C -1.712 174.364 176.117 -0.070 0.000 0.991 210 I CA -1.905 59.372 61.300 -0.038 0.000 1.227 210 I CB 0.447 38.431 38.000 -0.027 0.000 1.366 210 I HN -0.305 nan 8.210 nan 0.000 0.466 211 P HA 0.179 nan 4.420 nan 0.000 0.266 211 P C -0.114 177.050 177.300 -0.228 0.000 1.195 211 P CA 0.226 63.231 63.100 -0.159 0.000 0.768 211 P CB 0.914 32.507 31.700 -0.179 0.000 0.838 212 S N 1.221 116.755 115.700 -0.276 0.000 2.851 212 S HA 0.734 5.197 4.470 -0.013 0.000 0.317 212 S C -1.496 172.779 174.600 -0.542 0.000 1.144 212 S CA -0.671 57.335 58.200 -0.323 0.000 0.862 212 S CB 0.417 63.530 63.200 -0.146 0.000 1.259 212 S HN 0.201 nan 8.310 nan 0.000 0.564 213 F N 1.437 121.116 119.950 -0.451 0.000 2.495 213 F HA 0.336 4.855 4.527 -0.014 0.000 0.327 213 F C -0.075 175.466 175.800 -0.431 0.000 1.103 213 F CA -0.742 56.858 58.000 -0.667 0.000 0.949 213 F CB 1.476 39.443 39.000 -1.723 0.000 1.142 213 F HN 0.477 nan 8.300 nan 0.000 0.457 214 D N 3.630 124.064 120.400 0.056 0.000 2.498 214 D HA 0.042 4.674 4.640 -0.013 0.000 0.229 214 D C -1.233 175.380 176.300 0.521 0.000 1.188 214 D CA 0.171 54.313 54.000 0.237 0.000 1.028 214 D CB -0.126 40.816 40.800 0.237 0.000 1.087 214 D HN 0.158 nan 8.370 nan 0.000 0.510 215 W N 3.254 124.651 121.300 0.162 0.000 2.781 215 W HA 0.401 5.052 4.660 -0.014 0.000 0.345 215 W C -2.057 174.289 176.519 -0.289 0.000 1.085 215 W CA -2.999 54.315 57.345 -0.050 0.000 1.198 215 W CB 0.431 29.862 29.460 -0.048 0.000 1.423 215 W HN 0.168 nan 8.180 nan 0.000 0.532 216 P HA 0.257 nan 4.420 nan 0.000 0.271 216 P C -0.436 176.691 177.300 -0.288 0.000 1.216 216 P CA 0.295 63.001 63.100 -0.657 0.000 0.771 216 P CB 0.941 32.097 31.700 -0.905 0.000 0.864 217 I N 1.708 122.138 120.570 -0.235 0.000 2.439 217 I HA 0.499 4.661 4.170 -0.013 0.000 0.283 217 I C 0.194 176.169 176.117 -0.236 0.000 1.023 217 I CA -0.897 60.249 61.300 -0.257 0.000 1.100 217 I CB 1.808 39.613 38.000 -0.324 0.000 1.238 217 I HN 0.280 nan 8.210 nan 0.000 0.445 218 A N 8.391 131.010 122.820 -0.334 0.000 2.295 218 A HA 0.861 5.173 4.320 -0.013 0.000 0.318 218 A C -2.594 174.977 177.584 -0.022 0.000 1.134 218 A CA -1.689 50.183 52.037 -0.274 0.000 0.827 218 A CB 0.547 19.215 19.000 -0.553 0.000 1.136 218 A HN 0.407 nan 8.150 nan 0.000 0.493 219 P HA 0.241 nan 4.420 nan 0.000 0.276 219 P C -0.968 176.610 177.300 0.463 0.000 1.230 219 P CA 0.094 63.336 63.100 0.236 0.000 0.776 219 P CB 0.458 32.233 31.700 0.125 0.000 0.888 220 F N 5.515 125.661 119.950 0.326 0.000 2.385 220 F HA 0.424 4.943 4.527 -0.013 0.000 0.336 220 F C -2.004 173.769 175.800 -0.045 0.000 1.100 220 F CA -2.549 55.542 58.000 0.152 0.000 1.116 220 F CB 0.651 39.703 39.000 0.088 0.000 1.166 220 F HN 0.201 nan 8.300 nan 0.000 0.511 221 P HA 0.021 nan 4.420 nan 0.000 0.263 221 P C -1.203 176.005 177.300 -0.153 0.000 1.195 221 P CA 0.120 62.910 63.100 -0.515 0.000 0.762 221 P CB 0.356 31.496 31.700 -0.932 0.000 0.799 222 R N 4.712 125.183 120.500 -0.048 0.000 2.230 222 R HA 0.290 4.622 4.340 -0.013 0.000 0.337 222 R C -0.289 175.994 176.300 -0.028 0.000 1.063 222 R CA -0.474 55.648 56.100 0.036 0.000 0.935 222 R CB -0.218 30.112 30.300 0.050 0.000 1.121 222 R HN 0.487 nan 8.270 nan 0.000 0.486 223 L N 3.859 125.078 121.223 -0.007 0.000 2.452 223 L HA 0.257 4.589 4.340 -0.013 0.000 0.267 223 L C 0.308 177.063 176.870 -0.191 0.000 1.188 223 L CA -0.024 54.727 54.840 -0.149 0.000 0.821 223 L CB 0.786 42.709 42.059 -0.227 0.000 1.102 223 L HN 0.488 nan 8.230 nan 0.000 0.470 224 K N 1.952 122.112 120.400 -0.399 0.000 2.182 224 K HA 0.508 4.821 4.320 -0.013 0.000 0.262 224 K C -1.516 174.768 176.600 -0.526 0.000 0.957 224 K CA -0.593 55.376 56.287 -0.530 0.000 0.842 224 K CB 1.662 33.512 32.500 -1.083 0.000 1.099 224 K HN 0.228 nan 8.250 nan 0.000 0.438 225 Y N 1.264 121.486 120.300 -0.130 0.000 2.509 225 Y HA 0.337 4.879 4.550 -0.013 0.000 0.341 225 Y C -2.034 174.031 175.900 0.275 0.000 1.038 225 Y CA -2.567 55.598 58.100 0.108 0.000 1.089 225 Y CB 0.930 39.434 38.460 0.072 0.000 1.241 225 Y HN 0.478 nan 8.280 nan 0.000 0.468 226 P HA 0.207 nan 4.420 nan 0.000 0.275 226 P C 0.534 177.980 177.300 0.244 0.000 1.228 226 P CA -0.294 63.008 63.100 0.336 0.000 0.786 226 P CB 0.933 32.764 31.700 0.217 0.000 0.927 227 L N 1.346 122.633 121.223 0.106 0.000 2.081 227 L HA -0.261 4.071 4.340 -0.013 0.000 0.212 227 L C 1.876 178.777 176.870 0.051 0.000 1.080 227 L CA 1.879 56.716 54.840 -0.005 0.000 0.754 227 L CB -0.874 41.169 42.059 -0.028 0.000 0.893 227 L HN 0.469 nan 8.230 nan 0.000 0.433 228 E N -0.171 120.061 120.200 0.053 0.000 2.418 228 E HA -0.158 4.184 4.350 -0.013 0.000 0.197 228 E C 1.431 178.011 176.600 -0.033 0.000 1.026 228 E CA 0.724 57.134 56.400 0.016 0.000 0.862 228 E CB -0.236 29.475 29.700 0.018 0.000 0.799 228 E HN 0.493 nan 8.360 nan 0.000 0.518 229 E N -0.551 119.610 120.200 -0.064 0.000 2.474 229 E HA 0.134 4.476 4.350 -0.013 0.000 0.195 229 E C -0.246 176.009 176.600 -0.575 0.000 1.039 229 E CA 0.042 56.258 56.400 -0.306 0.000 0.881 229 E CB 0.221 29.684 29.700 -0.396 0.000 0.970 229 E HN 0.283 nan 8.360 nan 0.000 0.486 230 F N -0.584 119.344 119.950 -0.036 0.000 2.733 230 F HA 0.135 4.655 4.527 -0.013 0.000 0.380 230 F C 1.115 176.879 175.800 -0.059 0.000 1.324 230 F CA -0.281 57.690 58.000 -0.049 0.000 1.178 230 F CB 0.715 39.672 39.000 -0.070 0.000 1.093 230 F HN -0.163 nan 8.300 nan 0.000 0.512 231 V N -0.117 119.831 119.914 0.057 0.000 2.255 231 V HA -0.306 3.806 4.120 -0.013 0.000 0.247 231 V C 2.285 178.398 176.094 0.032 0.000 1.051 231 V CA 2.192 64.510 62.300 0.030 0.000 1.018 231 V CB -0.575 31.252 31.823 0.007 0.000 0.641 231 V HN 0.295 nan 8.190 nan 0.000 0.445 232 K N -0.782 119.637 120.400 0.032 0.000 2.057 232 K HA -0.152 4.160 4.320 -0.013 0.000 0.206 232 K C 2.090 178.716 176.600 0.043 0.000 1.050 232 K CA 1.421 57.725 56.287 0.029 0.000 0.935 232 K CB -0.484 32.028 32.500 0.021 0.000 0.715 232 K HN 0.703 nan 8.250 nan 0.000 0.439 233 E N 0.800 121.052 120.200 0.087 0.000 2.077 233 E HA -0.115 4.228 4.350 -0.013 0.000 0.193 233 E C 2.033 178.649 176.600 0.027 0.000 0.989 233 E CA 1.427 57.882 56.400 0.091 0.000 0.800 233 E CB -0.229 29.599 29.700 0.213 0.000 0.746 233 E HN 0.281 nan 8.360 nan 0.000 0.452 234 N N 0.388 119.099 118.700 0.019 0.000 2.188 234 N HA -0.126 4.607 4.740 -0.013 0.000 0.184 234 N C 1.675 177.154 175.510 -0.050 0.000 1.018 234 N CA 0.872 53.892 53.050 -0.050 0.000 0.858 234 N CB -0.181 38.264 38.487 -0.071 0.000 0.989 234 N HN 0.252 nan 8.380 nan 0.000 0.426 235 Q N 0.420 120.209 119.800 -0.018 0.000 2.061 235 Q HA -0.218 4.114 4.340 -0.013 0.000 0.204 235 Q C 2.518 178.510 176.000 -0.014 0.000 0.984 235 Q CA 2.354 58.150 55.803 -0.013 0.000 0.846 235 Q CB -0.351 28.387 28.738 0.001 0.000 0.902 235 Q HN 0.616 nan 8.270 nan 0.000 0.421 236 Q N 1.011 120.806 119.800 -0.008 0.000 2.119 236 Q HA -0.212 4.120 4.340 -0.013 0.000 0.201 236 Q C 1.655 177.644 176.000 -0.018 0.000 0.972 236 Q CA 1.760 57.560 55.803 -0.005 0.000 0.847 236 Q CB -0.586 28.155 28.738 0.005 0.000 0.903 236 Q HN 0.479 nan 8.270 nan 0.000 0.433 237 E N 0.639 120.816 120.200 -0.039 0.000 2.051 237 E HA -0.187 4.156 4.350 -0.013 0.000 0.192 237 E C 1.912 178.458 176.600 -0.089 0.000 0.991 237 E CA 1.846 58.207 56.400 -0.065 0.000 0.799 237 E CB -0.151 29.492 29.700 -0.096 0.000 0.748 237 E HN 0.790 nan 8.360 nan 0.000 0.449 238 E N -0.166 119.968 120.200 -0.110 0.000 2.077 238 E HA -0.172 4.170 4.350 -0.013 0.000 0.193 238 E C 2.081 178.710 176.600 0.049 0.000 0.989 238 E CA 0.970 57.313 56.400 -0.095 0.000 0.800 238 E CB -0.248 29.406 29.700 -0.077 0.000 0.746 238 E HN 0.420 nan 8.360 nan 0.000 0.452 239 A N 1.642 124.476 122.820 0.023 0.000 1.902 239 A HA -0.222 4.090 4.320 -0.013 0.000 0.217 239 A C 2.108 179.709 177.584 0.028 0.000 1.181 239 A CA 1.546 53.599 52.037 0.026 0.000 0.623 239 A CB -0.495 18.511 19.000 0.010 0.000 0.818 239 A HN 0.098 nan 8.150 nan 0.000 0.443 240 R N -0.555 119.955 120.500 0.017 0.000 2.083 240 R HA -0.178 4.154 4.340 -0.013 0.000 0.237 240 R C 2.148 178.470 176.300 0.038 0.000 1.137 240 R CA 2.101 58.212 56.100 0.018 0.000 0.951 240 R CB -0.746 29.558 30.300 0.007 0.000 0.851 240 R HN 0.552 nan 8.270 nan 0.000 0.434 241 C N 0.633 119.965 119.300 0.054 0.000 2.429 241 C HA -0.033 4.419 4.460 -0.013 0.000 0.277 241 C C 2.673 177.762 174.990 0.165 0.000 1.262 241 C CA 0.467 59.555 59.018 0.116 0.000 1.733 241 C CB -0.922 26.880 27.740 0.102 0.000 2.010 241 C HN 0.510 nan 8.230 nan 0.000 0.483 242 L N 1.000 122.317 121.223 0.157 0.000 2.046 242 L HA -0.135 4.197 4.340 -0.013 0.000 0.208 242 L C 3.052 179.935 176.870 0.021 0.000 1.077 242 L CA 2.196 57.075 54.840 0.063 0.000 0.747 242 L CB -1.072 40.981 42.059 -0.010 0.000 0.896 242 L HN 0.524 nan 8.230 nan 0.000 0.432 243 E N 0.467 120.681 120.200 0.023 0.000 2.051 243 E HA -0.270 4.072 4.350 -0.013 0.000 0.192 243 E C 1.942 178.543 176.600 0.002 0.000 0.991 243 E CA 1.608 58.014 56.400 0.009 0.000 0.799 243 E CB -0.684 29.023 29.700 0.012 0.000 0.748 243 E HN 0.637 nan 8.360 nan 0.000 0.449 244 E N -0.116 120.091 120.200 0.012 0.000 2.110 244 E HA -0.093 4.249 4.350 -0.013 0.000 0.193 244 E C 2.330 178.907 176.600 -0.038 0.000 0.988 244 E CA 1.058 57.457 56.400 -0.003 0.000 0.804 244 E CB -0.109 29.598 29.700 0.011 0.000 0.745 244 E HN 0.390 nan 8.360 nan 0.000 0.458 245 V N 1.327 121.220 119.914 -0.035 0.000 2.255 245 V HA -0.298 3.815 4.120 -0.013 0.000 0.247 245 V C 2.351 178.370 176.094 -0.125 0.000 1.051 245 V CA 2.233 64.475 62.300 -0.097 0.000 1.018 245 V CB -0.424 31.378 31.823 -0.036 0.000 0.641 245 V HN 0.283 nan 8.190 nan 0.000 0.445 246 E N -0.151 119.988 120.200 -0.102 0.000 2.077 246 E HA -0.254 4.088 4.350 -0.013 0.000 0.193 246 E C 1.874 178.384 176.600 -0.151 0.000 0.989 246 E CA 1.562 57.866 56.400 -0.161 0.000 0.800 246 E CB -0.112 29.555 29.700 -0.055 0.000 0.746 246 E HN 0.598 nan 8.360 nan 0.000 0.452 247 D N 0.269 120.627 120.400 -0.071 0.000 2.144 247 D HA -0.159 4.473 4.640 -0.013 0.000 0.199 247 D C 2.026 178.309 176.300 -0.027 0.000 0.984 247 D CA 0.803 54.781 54.000 -0.037 0.000 0.834 247 D CB -0.118 40.676 40.800 -0.010 0.000 0.955 247 D HN 0.281 nan 8.370 nan 0.000 0.465 248 L N 0.307 121.501 121.223 -0.048 0.000 2.056 248 L HA -0.088 4.245 4.340 -0.013 0.000 0.207 248 L C 2.503 179.362 176.870 -0.018 0.000 1.078 248 L CA 0.549 55.379 54.840 -0.017 0.000 0.749 248 L CB -0.197 41.788 42.059 -0.122 0.000 0.901 248 L HN 0.000 nan 8.230 nan 0.000 0.433 249 I N -0.997 119.491 120.570 -0.136 0.000 2.179 249 I HA -0.287 3.875 4.170 -0.013 0.000 0.242 249 I C 2.457 178.520 176.117 -0.090 0.000 1.088 249 I CA 1.174 62.371 61.300 -0.171 0.000 1.357 249 I CB -0.305 37.472 38.000 -0.372 0.000 1.051 249 I HN 0.008 nan 8.210 nan 0.000 0.409 250 V N 1.011 120.863 119.914 -0.103 0.000 2.295 250 V HA -0.325 3.787 4.120 -0.013 0.000 0.246 250 V C 2.544 178.651 176.094 0.022 0.000 1.049 250 V CA 2.037 64.325 62.300 -0.021 0.000 1.024 250 V CB -0.699 31.120 31.823 -0.005 0.000 0.648 250 V HN 0.429 nan 8.190 nan 0.000 0.447 251 K N -1.115 119.315 120.400 0.049 0.000 2.097 251 K HA -0.215 4.097 4.320 -0.013 0.000 0.206 251 K C 2.110 178.725 176.600 0.024 0.000 1.049 251 K CA 1.915 58.233 56.287 0.051 0.000 0.933 251 K CB -0.208 32.350 32.500 0.097 0.000 0.717 251 K HN 0.504 nan 8.250 nan 0.000 0.442 252 Y N -0.104 120.168 120.300 -0.048 0.000 2.420 252 Y HA -0.066 4.476 4.550 -0.013 0.000 0.292 252 Y C 2.700 178.569 175.900 -0.051 0.000 1.119 252 Y CA 0.635 58.711 58.100 -0.041 0.000 1.229 252 Y CB -0.177 38.251 38.460 -0.054 0.000 1.026 252 Y HN -0.057 nan 8.280 nan 0.000 0.554 253 R N 0.756 121.291 120.500 0.057 0.000 2.081 253 R HA -0.138 4.194 4.340 -0.013 0.000 0.235 253 R C 2.014 178.312 176.300 -0.004 0.000 1.131 253 R CA 1.884 57.987 56.100 0.006 0.000 0.960 253 R CB -0.535 29.774 30.300 0.015 0.000 0.856 253 R HN 0.436 nan 8.270 nan 0.000 0.436 254 K N -0.015 120.377 120.400 -0.013 0.000 2.103 254 K HA -0.008 4.304 4.320 -0.013 0.000 0.204 254 K C 2.165 178.735 176.600 -0.050 0.000 1.052 254 K CA 1.673 57.944 56.287 -0.027 0.000 0.945 254 K CB -0.078 32.405 32.500 -0.028 0.000 0.722 254 K HN 0.262 nan 8.250 nan 0.000 0.443 255 K N 0.929 121.270 120.400 -0.099 0.000 2.525 255 K HA 0.011 4.323 4.320 -0.013 0.000 0.192 255 K C -0.207 176.364 176.600 -0.050 0.000 1.029 255 K CA 0.351 56.564 56.287 -0.122 0.000 1.029 255 K CB 0.103 32.432 32.500 -0.284 0.000 0.814 255 K HN 0.047 nan 8.250 nan 0.000 0.503 256 K N 0.417 120.810 120.400 -0.013 0.000 3.069 256 K HA -0.216 4.096 4.320 -0.013 0.000 0.267 256 K C -0.770 175.877 176.600 0.079 0.000 1.082 256 K CA 0.865 57.173 56.287 0.034 0.000 0.782 256 K CB -1.324 31.202 32.500 0.043 0.000 1.230 256 K HN 0.205 nan 8.250 nan 0.000 0.488 257 K N 1.212 121.654 120.400 0.070 0.000 3.122 257 K HA 0.109 4.421 4.320 -0.013 0.000 0.193 257 K C -0.463 176.186 176.600 0.082 0.000 1.141 257 K CA -0.288 56.092 56.287 0.155 0.000 0.975 257 K CB 0.947 33.594 32.500 0.245 0.000 1.173 257 K HN 0.042 nan 8.250 nan 0.000 0.546 258 T N 1.155 115.646 114.554 -0.104 0.000 2.849 258 T HA -0.050 4.292 4.350 -0.013 0.000 0.289 258 T C 0.607 175.053 174.700 -0.423 0.000 1.010 258 T CA 0.033 61.920 62.100 -0.355 0.000 1.161 258 T CB 0.470 68.865 68.868 -0.788 0.000 0.989 258 T HN 0.006 nan 8.240 nan 0.000 0.523 259 V N 4.071 123.806 119.914 -0.298 0.000 2.403 259 V HA 0.198 4.310 4.120 -0.013 0.000 0.265 259 V C 1.347 177.231 176.094 -0.350 0.000 1.034 259 V CA 0.099 62.219 62.300 -0.300 0.000 1.036 259 V CB -0.168 31.529 31.823 -0.211 0.000 1.032 259 V HN 1.139 nan 8.190 nan 0.000 0.478 260 A N 4.195 126.779 122.820 -0.394 0.000 2.021 260 A HA 0.528 4.841 4.320 -0.013 0.000 0.216 260 A C 1.165 178.792 177.584 0.071 0.000 1.163 260 A CA 1.003 52.861 52.037 -0.299 0.000 0.676 260 A CB 0.043 18.974 19.000 -0.116 0.000 0.818 260 A HN 0.975 nan 8.150 nan 0.000 0.453 261 G N -1.565 107.165 108.800 -0.116 0.000 2.677 261 G HA2 0.538 4.490 3.960 -0.013 0.000 0.291 261 G HA3 0.538 4.490 3.960 -0.013 0.000 0.291 261 G C -1.427 173.403 174.900 -0.118 0.000 1.435 261 G CA -0.595 44.464 45.100 -0.069 0.000 0.826 261 G HN 0.096 nan 8.290 nan 0.000 0.491 262 I N 0.868 121.439 120.570 0.002 0.000 2.465 262 I HA 0.491 4.653 4.170 -0.013 0.000 0.291 262 I C -0.599 175.536 176.117 0.031 0.000 1.014 262 I CA -0.775 60.565 61.300 0.066 0.000 1.093 262 I CB 2.166 40.330 38.000 0.274 0.000 1.267 262 I HN 0.391 nan 8.210 nan 0.000 0.431 263 I N 7.241 127.829 120.570 0.031 0.000 2.441 263 I HA 0.696 4.858 4.170 -0.013 0.000 0.295 263 I C -1.436 174.810 176.117 0.214 0.000 0.994 263 I CA -0.565 60.714 61.300 -0.035 0.000 1.144 263 I CB 1.756 39.636 38.000 -0.200 0.000 1.314 263 I HN 0.386 nan 8.210 nan 0.000 0.445 264 V N 6.647 126.667 119.914 0.177 0.000 3.048 264 V HA 0.421 4.534 4.120 -0.013 0.000 0.303 264 V C -1.086 175.205 176.094 0.329 0.000 1.214 264 V CA -0.445 62.084 62.300 0.383 0.000 0.984 264 V CB 2.574 34.648 31.823 0.418 0.000 1.054 264 V HN 0.833 nan 8.190 nan 0.000 0.430 265 E N 5.811 126.210 120.200 0.332 0.000 2.301 265 E HA 0.340 4.682 4.350 -0.013 0.000 0.275 265 E C -1.950 174.767 176.600 0.194 0.000 1.030 265 E CA -1.602 54.913 56.400 0.192 0.000 0.852 265 E CB 1.706 31.448 29.700 0.070 0.000 1.060 265 E HN 0.507 nan 8.360 nan 0.000 0.401 266 P HA -0.085 nan 4.420 nan 0.000 0.220 266 P C -0.318 176.947 177.300 -0.060 0.000 1.148 266 P CA 1.264 64.261 63.100 -0.171 0.000 0.803 266 P CB 0.321 31.901 31.700 -0.202 0.000 0.782 267 I N -1.267 119.233 120.570 -0.117 0.000 2.548 267 I HA 0.165 4.328 4.170 -0.013 0.000 0.287 267 I C -0.264 175.755 176.117 -0.162 0.000 1.103 267 I CA -0.855 60.318 61.300 -0.212 0.000 1.049 267 I CB 2.298 39.947 38.000 -0.584 0.000 1.232 267 I HN -0.304 nan 8.210 nan 0.000 0.429 268 Q N 3.598 123.251 119.800 -0.245 0.000 2.297 268 Q HA 0.230 4.562 4.340 -0.013 0.000 0.267 268 Q C 0.203 176.175 176.000 -0.047 0.000 1.006 268 Q CA -0.008 55.658 55.803 -0.227 0.000 0.896 268 Q CB 1.649 30.121 28.738 -0.443 0.000 1.186 268 Q HN 0.699 nan 8.270 nan 0.000 0.392 269 S N 2.155 117.866 115.700 0.020 0.000 2.440 269 S HA -0.058 4.404 4.470 -0.013 0.000 0.194 269 S C 1.286 175.866 174.600 -0.034 0.000 0.952 269 S CA -0.055 58.177 58.200 0.053 0.000 0.898 269 S CB 0.146 63.399 63.200 0.089 0.000 0.875 269 S HN 0.586 nan 8.310 nan 0.000 0.581 270 E N 1.385 121.527 120.200 -0.096 0.000 2.171 270 E HA -0.096 4.246 4.350 -0.013 0.000 0.197 270 E C 1.923 178.500 176.600 -0.039 0.000 0.997 270 E CA 1.115 57.419 56.400 -0.161 0.000 0.810 270 E CB -0.840 28.575 29.700 -0.474 0.000 0.738 270 E HN 0.557 nan 8.360 nan 0.000 0.467 271 G N -0.227 108.580 108.800 0.012 0.000 2.598 271 G HA2 0.098 4.050 3.960 -0.013 0.000 0.215 271 G HA3 0.098 4.050 3.960 -0.013 0.000 0.215 271 G C 0.927 175.834 174.900 0.012 0.000 1.131 271 G CA 0.597 45.716 45.100 0.032 0.000 0.785 271 G HN 0.427 nan 8.290 nan 0.000 0.539 272 G N -0.049 108.748 108.800 -0.005 0.000 2.223 272 G HA2 0.018 3.970 3.960 -0.013 0.000 0.200 272 G HA3 0.018 3.970 3.960 -0.013 0.000 0.200 272 G C -0.256 174.664 174.900 0.033 0.000 1.061 272 G CA -0.075 45.026 45.100 0.002 0.000 0.790 272 G HN 0.212 nan 8.290 nan 0.000 0.498 273 D N 0.362 120.786 120.400 0.041 0.000 2.802 273 D HA -0.145 4.487 4.640 -0.013 0.000 0.229 273 D C 0.200 176.604 176.300 0.172 0.000 1.203 273 D CA 1.185 55.255 54.000 0.117 0.000 0.712 273 D CB -0.556 40.341 40.800 0.161 0.000 0.973 273 D HN 0.530 nan 8.370 nan 0.000 0.407 274 N N 1.640 120.387 118.700 0.078 0.000 2.419 274 N HA 0.162 4.895 4.740 -0.013 0.000 0.264 274 N C 0.083 175.751 175.510 0.262 0.000 1.031 274 N CA -0.080 53.095 53.050 0.209 0.000 0.951 274 N CB 0.845 39.418 38.487 0.143 0.000 1.101 274 N HN 0.377 nan 8.380 nan 0.000 0.488 275 H N 0.275 119.567 119.070 0.371 0.000 2.496 275 H HA 0.695 5.244 4.556 -0.013 0.000 0.342 275 H C -0.344 175.184 175.328 0.333 0.000 1.170 275 H CA -0.737 55.542 56.048 0.386 0.000 1.274 275 H CB 1.952 31.896 29.762 0.303 0.000 1.538 275 H HN 0.574 nan 8.280 nan 0.000 0.542 276 A N 1.091 124.162 122.820 0.419 0.000 2.566 276 A HA 0.424 4.736 4.320 -0.013 0.000 0.292 276 A C -0.266 177.463 177.584 0.243 0.000 1.112 276 A CA -0.688 51.350 52.037 0.003 0.000 0.707 276 A CB 1.255 19.820 19.000 -0.726 0.000 1.302 276 A HN 0.716 nan 8.150 nan 0.000 0.409 277 S N 0.167 115.925 115.700 0.098 0.000 2.593 277 S HA 0.215 4.677 4.470 -0.013 0.000 0.269 277 S C 0.077 174.866 174.600 0.315 0.000 1.334 277 S CA 0.145 58.458 58.200 0.189 0.000 1.015 277 S CB 0.612 63.868 63.200 0.093 0.000 0.912 277 S HN 0.544 nan 8.310 nan 0.000 0.541 278 D N 1.089 121.677 120.400 0.313 0.000 2.149 278 D HA -0.140 4.492 4.640 -0.013 0.000 0.198 278 D C 1.417 177.779 176.300 0.104 0.000 0.990 278 D CA 1.765 55.945 54.000 0.300 0.000 0.839 278 D CB -0.600 40.410 40.800 0.349 0.000 0.948 278 D HN 0.869 nan 8.370 nan 0.000 0.460 279 D N -0.466 119.990 120.400 0.093 0.000 2.123 279 D HA -0.208 4.424 4.640 -0.013 0.000 0.196 279 D C 1.894 178.162 176.300 -0.054 0.000 0.992 279 D CA 0.702 54.714 54.000 0.019 0.000 0.833 279 D CB -0.261 40.558 40.800 0.032 0.000 0.954 279 D HN 0.138 nan 8.370 nan 0.000 0.455 280 F N -0.145 119.681 119.950 -0.207 0.000 2.095 280 F HA -0.170 4.349 4.527 -0.013 0.000 0.298 280 F C 1.749 177.245 175.800 -0.507 0.000 1.104 280 F CA 1.533 59.307 58.000 -0.377 0.000 1.232 280 F CB -0.577 38.106 39.000 -0.529 0.000 0.987 280 F HN -0.009 nan 8.300 nan 0.000 0.475 281 F N 0.430 120.086 119.950 -0.490 0.000 2.186 281 F HA -0.071 4.448 4.527 -0.013 0.000 0.299 281 F C 2.548 177.843 175.800 -0.842 0.000 1.090 281 F CA 1.349 58.810 58.000 -0.899 0.000 1.307 281 F CB -0.560 37.474 39.000 -1.610 0.000 1.019 281 F HN -0.194 nan 8.300 nan 0.000 0.489 282 R N 0.452 120.695 120.500 -0.428 0.000 2.081 282 R HA -0.158 4.174 4.340 -0.013 0.000 0.235 282 R C 2.069 178.190 176.300 -0.299 0.000 1.131 282 R CA 1.491 57.434 56.100 -0.261 0.000 0.960 282 R CB -0.374 29.865 30.300 -0.102 0.000 0.856 282 R HN 0.260 nan 8.270 nan 0.000 0.436 283 K N 0.342 120.545 120.400 -0.328 0.000 2.097 283 K HA -0.116 4.196 4.320 -0.013 0.000 0.205 283 K C 2.001 178.359 176.600 -0.403 0.000 1.050 283 K CA 0.760 56.864 56.287 -0.306 0.000 0.938 283 K CB -0.147 32.198 32.500 -0.259 0.000 0.718 283 K HN 0.004 nan 8.250 nan 0.000 0.442 284 L N 1.451 122.308 121.223 -0.610 0.000 2.046 284 L HA -0.129 4.203 4.340 -0.013 0.000 0.208 284 L C 2.239 178.708 176.870 -0.667 0.000 1.077 284 L CA 1.638 56.118 54.840 -0.599 0.000 0.747 284 L CB -0.365 41.264 42.059 -0.717 0.000 0.896 284 L HN 0.052 nan 8.230 nan 0.000 0.432 285 R N -0.230 119.745 120.500 -0.876 0.000 2.096 285 R HA -0.164 4.168 4.340 -0.013 0.000 0.235 285 R C 1.785 177.784 176.300 -0.501 0.000 1.127 285 R CA 1.777 57.241 56.100 -1.060 0.000 0.968 285 R CB -0.546 29.339 30.300 -0.692 0.000 0.861 285 R HN 0.444 nan 8.270 nan 0.000 0.440 286 D N 0.343 120.545 120.400 -0.329 0.000 2.117 286 D HA -0.109 4.523 4.640 -0.013 0.000 0.197 286 D C 1.983 178.203 176.300 -0.133 0.000 0.987 286 D CA 0.984 54.874 54.000 -0.183 0.000 0.829 286 D CB -0.169 40.545 40.800 -0.143 0.000 0.961 286 D HN 0.272 nan 8.370 nan 0.000 0.460 287 I N 0.192 120.675 120.570 -0.144 0.000 2.226 287 I HA -0.253 3.909 4.170 -0.013 0.000 0.245 287 I C 2.493 178.642 176.117 0.053 0.000 1.100 287 I CA 0.741 62.034 61.300 -0.012 0.000 1.374 287 I CB -0.162 37.815 38.000 -0.038 0.000 1.057 287 I HN -0.075 nan 8.210 nan 0.000 0.413 288 S N 0.479 116.136 115.700 -0.072 0.000 2.359 288 S HA -0.270 4.192 4.470 -0.013 0.000 0.223 288 S C 2.273 176.922 174.600 0.082 0.000 1.039 288 S CA 1.729 59.938 58.200 0.016 0.000 1.042 288 S CB -0.266 62.893 63.200 -0.067 0.000 0.915 288 S HN 0.322 nan 8.310 nan 0.000 0.439 289 R N 0.884 121.389 120.500 0.010 0.000 2.081 289 R HA -0.099 4.233 4.340 -0.013 0.000 0.235 289 R C 2.451 178.771 176.300 0.034 0.000 1.131 289 R CA 1.826 57.954 56.100 0.046 0.000 0.960 289 R CB -0.374 29.927 30.300 0.002 0.000 0.856 289 R HN 0.405 nan 8.270 nan 0.000 0.436 290 K N -0.444 119.944 120.400 -0.021 0.000 2.074 290 K HA -0.194 4.119 4.320 -0.013 0.000 0.209 290 K C 1.203 177.664 176.600 -0.231 0.000 1.048 290 K CA 1.751 57.955 56.287 -0.137 0.000 0.926 290 K CB -0.111 32.276 32.500 -0.189 0.000 0.713 290 K HN 0.438 nan 8.250 nan 0.000 0.444 291 H N -1.444 117.647 119.070 0.035 0.000 2.529 291 H HA 0.130 4.678 4.556 -0.013 0.000 0.277 291 H C 0.772 176.169 175.328 0.115 0.000 1.004 291 H CA 0.668 56.749 56.048 0.056 0.000 1.167 291 H CB 0.878 30.665 29.762 0.040 0.000 1.445 291 H HN 0.570 nan 8.280 nan 0.000 0.554 292 G N 1.368 110.293 108.800 0.210 0.000 2.176 292 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.252 292 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.252 292 G C 0.148 175.349 174.900 0.500 0.000 1.024 292 G CA 0.292 45.555 45.100 0.271 0.000 0.755 292 G HN 0.406 nan 8.290 nan 0.000 0.507 293 C N 1.013 120.564 119.300 0.418 0.000 2.388 293 C HA 0.781 5.233 4.460 -0.013 0.000 0.362 293 C C 1.333 176.544 174.990 0.369 0.000 1.266 293 C CA -0.324 58.940 59.018 0.410 0.000 2.028 293 C CB 0.461 28.334 27.740 0.221 0.000 2.440 293 C HN 1.169 nan 8.230 nan 0.000 0.547 294 A N 2.848 125.872 122.820 0.341 0.000 2.511 294 A HA 0.417 4.729 4.320 -0.013 0.000 0.242 294 A C -0.537 177.091 177.584 0.074 0.000 1.069 294 A CA 0.077 52.126 52.037 0.020 0.000 0.763 294 A CB -0.040 18.883 19.000 -0.129 0.000 1.001 294 A HN 0.773 nan 8.150 nan 0.000 0.498 295 F N 3.465 123.319 119.950 -0.160 0.000 2.361 295 F HA 0.446 4.965 4.527 -0.013 0.000 0.364 295 F C -0.297 175.411 175.800 -0.154 0.000 1.120 295 F CA -1.060 56.884 58.000 -0.093 0.000 1.102 295 F CB 0.832 39.812 39.000 -0.034 0.000 1.183 295 F HN 0.466 nan 8.300 nan 0.000 0.476 296 L N 7.625 128.585 121.223 -0.437 0.000 2.276 296 L HA 0.520 4.852 4.340 -0.013 0.000 0.286 296 L C -1.310 175.258 176.870 -0.502 0.000 1.024 296 L CA -0.647 53.938 54.840 -0.425 0.000 0.826 296 L CB 1.052 42.941 42.059 -0.284 0.000 1.211 296 L HN 0.280 nan 8.230 nan 0.000 0.422 297 V N 3.964 123.610 119.914 -0.446 0.000 2.370 297 V HA 0.204 4.316 4.120 -0.013 0.000 0.279 297 V C -0.141 175.859 176.094 -0.157 0.000 1.029 297 V CA -0.617 61.499 62.300 -0.307 0.000 0.870 297 V CB 1.526 33.174 31.823 -0.291 0.000 0.984 297 V HN 0.597 nan 8.190 nan 0.000 0.451 298 D N 4.305 124.681 120.400 -0.039 0.000 2.411 298 D HA 0.177 4.809 4.640 -0.013 0.000 0.225 298 D C 0.573 176.926 176.300 0.088 0.000 1.156 298 D CA -0.152 53.876 54.000 0.046 0.000 0.874 298 D CB 0.971 41.891 40.800 0.200 0.000 1.034 298 D HN 0.574 nan 8.370 nan 0.000 0.502 299 E N 2.881 123.141 120.200 0.100 0.000 2.496 299 E HA 0.049 4.391 4.350 -0.013 0.000 0.200 299 E C 1.617 178.374 176.600 0.263 0.000 1.016 299 E CA -0.094 56.416 56.400 0.184 0.000 0.962 299 E CB 0.996 30.851 29.700 0.258 0.000 1.071 299 E HN 0.338 nan 8.360 nan 0.000 0.457 300 V N 0.822 120.857 119.914 0.202 0.000 2.332 300 V HA -0.299 3.813 4.120 -0.013 0.000 0.248 300 V C 2.369 178.570 176.094 0.177 0.000 1.055 300 V CA 2.134 64.553 62.300 0.198 0.000 1.038 300 V CB -0.229 31.677 31.823 0.138 0.000 0.651 300 V HN 0.308 nan 8.190 nan 0.000 0.450 301 Q N -0.683 119.216 119.800 0.164 0.000 2.390 301 Q HA -0.082 4.251 4.340 -0.013 0.000 0.216 301 Q C 2.242 178.383 176.000 0.235 0.000 0.916 301 Q CA 1.125 57.029 55.803 0.167 0.000 0.911 301 Q CB 0.237 29.077 28.738 0.171 0.000 1.035 301 Q HN 0.787 nan 8.270 nan 0.000 0.541 302 T N -2.328 112.312 114.554 0.144 0.000 3.023 302 T HA 0.142 4.485 4.350 -0.013 0.000 0.266 302 T C 0.991 175.703 174.700 0.020 0.000 1.093 302 T CA 0.330 62.417 62.100 -0.021 0.000 1.129 302 T CB -0.152 68.576 68.868 -0.233 0.000 0.899 302 T HN 0.228 nan 8.240 nan 0.000 0.491 303 G N -0.357 108.533 108.800 0.151 0.000 2.527 303 G HA2 0.438 4.390 3.960 -0.013 0.000 0.248 303 G HA3 0.438 4.390 3.960 -0.013 0.000 0.248 303 G C 0.957 175.712 174.900 -0.242 0.000 1.231 303 G CA -0.182 45.015 45.100 0.161 0.000 0.838 303 G HN 1.141 nan 8.290 nan 0.000 0.570 304 G N -1.022 107.265 108.800 -0.854 0.000 2.184 304 G HA2 0.279 4.231 3.960 -0.013 0.000 0.206 304 G HA3 0.279 4.231 3.960 -0.013 0.000 0.206 304 G C 1.210 175.508 174.900 -1.004 0.000 0.995 304 G CA 0.822 45.277 45.100 -1.076 0.000 0.651 304 G HN 2.541 nan 8.290 nan 0.000 0.511 305 G N -0.692 107.620 108.800 -0.814 0.000 2.218 305 G HA2 -0.019 3.933 3.960 -0.013 0.000 0.216 305 G HA3 -0.019 3.933 3.960 -0.013 0.000 0.216 305 G C 1.739 176.495 174.900 -0.240 0.000 0.994 305 G CA 1.486 46.268 45.100 -0.530 0.000 0.637 305 G HN 2.163 nan 8.290 nan 0.000 0.505 306 S N 0.515 116.119 115.700 -0.161 0.000 2.442 306 S HA -0.060 4.402 4.470 -0.013 0.000 0.236 306 S C 2.202 176.825 174.600 0.039 0.000 1.007 306 S CA 2.262 60.442 58.200 -0.034 0.000 0.965 306 S CB -0.706 62.510 63.200 0.027 0.000 0.773 306 S HN 1.553 nan 8.310 nan 0.000 0.504 307 T N -2.747 111.821 114.554 0.025 0.000 3.148 307 T HA 0.475 4.818 4.350 -0.013 0.000 0.253 307 T C 1.578 176.384 174.700 0.176 0.000 1.134 307 T CA 0.715 62.868 62.100 0.088 0.000 1.051 307 T CB -0.330 68.573 68.868 0.060 0.000 0.959 307 T HN 1.139 nan 8.240 nan 0.000 0.525 308 G N 0.806 109.645 108.800 0.065 0.000 2.213 308 G HA2 -0.168 3.784 3.960 -0.013 0.000 0.236 308 G HA3 -0.168 3.784 3.960 -0.013 0.000 0.236 308 G C -0.044 174.832 174.900 -0.040 0.000 0.991 308 G CA -0.053 45.080 45.100 0.056 0.000 0.629 308 G HN 0.631 nan 8.290 nan 0.000 0.517 309 K N -0.857 119.464 120.400 -0.132 0.000 2.385 309 K HA 0.589 4.901 4.320 -0.013 0.000 0.248 309 K C 0.430 176.866 176.600 -0.273 0.000 0.955 309 K CA -0.980 55.151 56.287 -0.260 0.000 0.816 309 K CB 1.846 34.035 32.500 -0.517 0.000 1.250 309 K HN -0.031 nan 8.250 nan 0.000 0.434 310 F N 0.763 120.462 119.950 -0.418 0.000 2.065 310 F HA -0.140 4.379 4.527 -0.013 0.000 0.298 310 F C 0.129 175.466 175.800 -0.772 0.000 1.112 310 F CA 1.644 59.259 58.000 -0.641 0.000 1.212 310 F CB 0.230 38.748 39.000 -0.804 0.000 0.975 310 F HN 0.456 nan 8.300 nan 0.000 0.476 311 W N -1.177 120.036 121.300 -0.145 0.000 2.478 311 W HA 0.529 5.181 4.660 -0.013 0.000 0.318 311 W C 0.927 177.159 176.519 -0.479 0.000 1.062 311 W CA -0.541 56.621 57.345 -0.304 0.000 1.210 311 W CB 1.108 30.320 29.460 -0.414 0.000 1.325 311 W HN -0.073 nan 8.180 nan 0.000 0.496 312 A N 1.899 124.642 122.820 -0.127 0.000 1.978 312 A HA -0.280 4.032 4.320 -0.013 0.000 0.220 312 A C 1.912 179.242 177.584 -0.424 0.000 1.170 312 A CA 2.035 53.968 52.037 -0.173 0.000 0.636 312 A CB -1.160 17.731 19.000 -0.183 0.000 0.810 312 A HN 0.860 nan 8.150 nan 0.000 0.448 313 H N -0.941 117.726 119.070 -0.671 0.000 2.521 313 H HA 0.001 4.549 4.556 -0.013 0.000 0.286 313 H C 1.380 176.129 175.328 -0.965 0.000 1.034 313 H CA 1.234 56.345 56.048 -1.562 0.000 1.278 313 H CB -0.348 28.498 29.762 -1.528 0.000 1.386 313 H HN 0.627 nan 8.280 nan 0.000 0.567 314 E N 0.608 120.274 120.200 -0.889 0.000 2.209 314 E HA -0.173 4.169 4.350 -0.013 0.000 0.196 314 E C 1.834 178.275 176.600 -0.265 0.000 0.993 314 E CA 0.624 56.733 56.400 -0.484 0.000 0.819 314 E CB -0.111 29.314 29.700 -0.457 0.000 0.745 314 E HN 0.677 nan 8.360 nan 0.000 0.477 315 H N -0.864 118.082 119.070 -0.207 0.000 2.456 315 H HA -0.141 4.407 4.556 -0.013 0.000 0.296 315 H C 1.500 176.955 175.328 0.211 0.000 1.079 315 H CA 0.991 57.041 56.048 0.004 0.000 1.322 315 H CB -0.042 29.742 29.762 0.037 0.000 1.388 315 H HN 0.391 nan 8.280 nan 0.000 0.538 316 W N 0.275 121.687 121.300 0.188 0.000 2.465 316 W HA 0.096 4.748 4.660 -0.013 0.000 0.268 316 W C 1.697 178.295 176.519 0.130 0.000 1.242 316 W CA 1.107 58.557 57.345 0.176 0.000 1.248 316 W CB -0.803 28.775 29.460 0.198 0.000 1.118 316 W HN 0.334 nan 8.180 nan 0.000 0.587 317 G N 0.437 109.410 108.800 0.289 0.000 2.160 317 G HA2 -0.294 3.659 3.960 -0.013 0.000 0.251 317 G HA3 -0.294 3.659 3.960 -0.013 0.000 0.251 317 G C -0.035 174.969 174.900 0.172 0.000 1.008 317 G CA -0.060 45.147 45.100 0.178 0.000 0.724 317 G HN 0.179 nan 8.290 nan 0.000 0.514 318 L N -0.084 121.276 121.223 0.228 0.000 2.334 318 L HA 0.403 4.735 4.340 -0.013 0.000 0.277 318 L C 1.070 178.020 176.870 0.134 0.000 1.075 318 L CA -0.985 53.969 54.840 0.189 0.000 0.804 318 L CB 0.863 43.075 42.059 0.255 0.000 1.174 318 L HN -0.066 nan 8.230 nan 0.000 0.438 319 D N 0.305 120.761 120.400 0.094 0.000 2.224 319 D HA -0.086 4.547 4.640 -0.013 0.000 0.205 319 D C 0.318 176.656 176.300 0.062 0.000 0.965 319 D CA 1.302 55.340 54.000 0.064 0.000 0.852 319 D CB 0.209 41.037 40.800 0.047 0.000 0.947 319 D HN 0.441 nan 8.370 nan 0.000 0.494 320 D N -0.361 120.085 120.400 0.078 0.000 2.443 320 D HA 0.111 4.743 4.640 -0.013 0.000 0.281 320 D C -1.950 174.417 176.300 0.111 0.000 1.210 320 D CA -1.797 52.244 54.000 0.069 0.000 0.875 320 D CB 1.336 42.169 40.800 0.055 0.000 1.125 320 D HN -0.091 nan 8.370 nan 0.000 0.503 321 P HA 0.180 nan 4.420 nan 0.000 0.224 321 P C -0.018 177.462 177.300 0.300 0.000 1.157 321 P CA 0.467 63.718 63.100 0.252 0.000 0.799 321 P CB 0.643 32.426 31.700 0.138 0.000 0.809 322 A N -0.936 121.955 122.820 0.118 0.000 2.566 322 A HA 0.405 4.717 4.320 -0.013 0.000 0.290 322 A C -0.239 177.316 177.584 -0.048 0.000 1.071 322 A CA -0.457 51.657 52.037 0.129 0.000 0.658 322 A CB -0.024 18.921 19.000 -0.092 0.000 1.285 322 A HN -0.225 nan 8.150 nan 0.000 0.427 323 D N -0.785 119.517 120.400 -0.162 0.000 2.262 323 D HA 0.250 4.882 4.640 -0.013 0.000 0.212 323 D C 0.161 176.148 176.300 -0.522 0.000 0.964 323 D CA 1.471 55.209 54.000 -0.437 0.000 0.875 323 D CB 0.706 41.026 40.800 -0.801 0.000 0.996 323 D HN 0.289 nan 8.370 nan 0.000 0.497 324 V N 1.284 120.937 119.914 -0.434 0.000 2.888 324 V HA 0.399 4.511 4.120 -0.013 0.000 0.309 324 V C -0.694 175.255 176.094 -0.242 0.000 1.114 324 V CA -0.714 61.400 62.300 -0.310 0.000 0.940 324 V CB 3.017 34.560 31.823 -0.466 0.000 1.021 324 V HN -0.014 nan 8.190 nan 0.000 0.426 325 M N 4.259 123.802 119.600 -0.095 0.000 2.213 325 M HA 0.538 5.010 4.480 -0.013 0.000 0.286 325 M C -0.385 175.945 176.300 0.051 0.000 1.008 325 M CA -0.195 55.037 55.300 -0.114 0.000 0.937 325 M CB 2.116 34.571 32.600 -0.241 0.000 1.600 325 M HN 0.950 nan 8.290 nan 0.000 0.450 326 T N 1.531 116.067 114.554 -0.028 0.000 2.934 326 T HA 0.841 5.183 4.350 -0.013 0.000 0.283 326 T C -0.543 174.219 174.700 0.104 0.000 1.005 326 T CA -0.501 61.580 62.100 -0.033 0.000 1.041 326 T CB 1.314 70.088 68.868 -0.156 0.000 1.042 326 T HN 0.580 nan 8.240 nan 0.000 0.505 327 F N -1.867 118.126 119.950 0.072 0.000 2.741 327 F HA 0.887 5.406 4.527 -0.013 0.000 0.313 327 F C -0.291 175.591 175.800 0.136 0.000 1.153 327 F CA -0.974 57.124 58.000 0.163 0.000 0.931 327 F CB 1.311 40.505 39.000 0.323 0.000 1.335 327 F HN 0.914 nan 8.300 nan 0.000 0.460 328 S N -0.411 115.526 115.700 0.395 0.000 3.102 328 S HA 0.366 4.828 4.470 -0.013 0.000 0.292 328 S C -0.484 174.234 174.600 0.198 0.000 1.249 328 S CA -0.019 58.324 58.200 0.238 0.000 1.397 328 S CB -0.147 63.092 63.200 0.065 0.000 1.421 328 S HN 1.038 nan 8.310 nan 0.000 0.410 329 K N 0.283 120.740 120.400 0.095 0.000 1.902 329 K HA -0.338 3.974 4.320 -0.013 0.000 0.144 329 K C 1.174 177.788 176.600 0.023 0.000 0.912 329 K CA 1.814 58.121 56.287 0.033 0.000 0.315 329 K CB -1.502 31.006 32.500 0.013 0.000 0.723 329 K HN 0.505 nan 8.250 nan 0.000 0.785 330 K N 0.509 120.907 120.400 -0.003 0.000 2.144 330 K HA -0.112 4.201 4.320 -0.013 0.000 0.209 330 K C 1.899 178.497 176.600 -0.003 0.000 1.047 330 K CA 2.388 58.649 56.287 -0.043 0.000 0.927 330 K CB -0.061 32.378 32.500 -0.101 0.000 0.716 330 K HN 0.263 nan 8.250 nan 0.000 0.454 331 M N 0.047 119.701 119.600 0.091 0.000 2.659 331 M HA 0.026 4.499 4.480 -0.013 0.000 0.243 331 M C 0.576 176.954 176.300 0.130 0.000 1.111 331 M CA 0.793 56.178 55.300 0.142 0.000 1.070 331 M CB -0.419 32.367 32.600 0.309 0.000 1.525 331 M HN 0.220 nan 8.290 nan 0.000 0.517 332 M N -2.733 116.918 119.600 0.084 0.000 2.825 332 M HA -0.232 4.241 4.480 -0.013 0.000 0.154 332 M C 0.811 177.156 176.300 0.074 0.000 0.687 332 M CA 2.088 57.420 55.300 0.055 0.000 0.590 332 M CB -2.262 30.360 32.600 0.038 0.000 2.159 332 M HN 0.396 nan 8.290 nan 0.000 0.262 333 T N 0.945 115.577 114.554 0.130 0.000 2.950 333 T HA 0.701 5.043 4.350 -0.013 0.000 0.288 333 T C 0.443 175.258 174.700 0.193 0.000 1.035 333 T CA 0.188 62.367 62.100 0.131 0.000 1.028 333 T CB 1.936 70.881 68.868 0.128 0.000 1.109 333 T HN 0.541 nan 8.240 nan 0.000 0.514 334 G N -0.207 108.617 108.800 0.040 0.000 2.537 334 G HA2 0.721 4.673 3.960 -0.013 0.000 0.297 334 G HA3 0.721 4.673 3.960 -0.013 0.000 0.297 334 G C 0.166 174.765 174.900 -0.502 0.000 1.310 334 G CA -0.113 44.875 45.100 -0.186 0.000 1.027 334 G HN 1.278 nan 8.290 nan 0.000 0.505 335 G N -1.965 106.200 108.800 -1.059 0.000 2.345 335 G HA2 0.562 4.514 3.960 -0.013 0.000 0.285 335 G HA3 0.562 4.514 3.960 -0.013 0.000 0.285 335 G C -1.436 172.900 174.900 -0.941 0.000 1.297 335 G CA -0.162 44.367 45.100 -0.950 0.000 0.875 335 G HN 1.728 nan 8.290 nan 0.000 0.506 336 F N -2.017 117.619 119.950 -0.524 0.000 2.639 336 F HA 0.763 5.282 4.527 -0.014 0.000 0.320 336 F C -1.240 174.523 175.800 -0.062 0.000 1.128 336 F CA -1.834 56.023 58.000 -0.238 0.000 1.037 336 F CB 0.635 39.494 39.000 -0.235 0.000 1.288 336 F HN 0.445 nan 8.300 nan 0.000 0.463 337 F N 2.317 122.436 119.950 0.281 0.000 2.382 337 F HA 0.656 5.176 4.527 -0.012 0.000 0.331 337 F C 0.557 176.498 175.800 0.234 0.000 1.121 337 F CA 0.203 58.281 58.000 0.130 0.000 1.183 337 F CB 0.931 39.904 39.000 -0.046 0.000 1.207 337 F HN 0.826 nan 8.300 nan 0.000 0.555 338 H N -1.878 117.297 119.070 0.175 0.000 2.981 338 H HA 0.491 5.039 4.556 -0.013 0.000 0.327 338 H C -1.489 173.870 175.328 0.051 0.000 1.342 338 H CA -1.591 54.480 56.048 0.038 0.000 1.123 338 H CB 0.926 30.719 29.762 0.052 0.000 1.851 338 H HN 0.364 nan 8.280 nan 0.000 0.531 339 K N -0.127 120.332 120.400 0.099 0.000 2.258 339 K HA 0.185 4.497 4.320 -0.013 0.000 0.264 339 K C 1.431 178.149 176.600 0.196 0.000 1.007 339 K CA 0.513 56.876 56.287 0.126 0.000 0.941 339 K CB 0.676 33.286 32.500 0.183 0.000 0.966 339 K HN 0.838 nan 8.250 nan 0.000 0.480 340 E N 2.264 122.533 120.200 0.115 0.000 2.147 340 E HA -0.292 4.050 4.350 -0.013 0.000 0.199 340 E C 1.664 178.375 176.600 0.186 0.000 1.005 340 E CA 2.227 58.695 56.400 0.112 0.000 0.810 340 E CB -0.878 28.865 29.700 0.071 0.000 0.736 340 E HN 0.835 nan 8.360 nan 0.000 0.460 341 E N -1.463 118.865 120.200 0.213 0.000 2.338 341 E HA -0.052 4.290 4.350 -0.013 0.000 0.197 341 E C 1.306 177.985 176.600 0.132 0.000 1.007 341 E CA 0.899 57.402 56.400 0.172 0.000 0.849 341 E CB -0.322 29.475 29.700 0.162 0.000 0.774 341 E HN 0.563 nan 8.360 nan 0.000 0.506 342 F N 1.393 121.442 119.950 0.165 0.000 2.765 342 F HA 0.227 4.746 4.527 -0.013 0.000 0.302 342 F C 1.121 177.089 175.800 0.279 0.000 1.111 342 F CA -0.353 57.748 58.000 0.168 0.000 1.359 342 F CB 0.120 39.123 39.000 0.006 0.000 1.097 342 F HN -0.132 nan 8.300 nan 0.000 0.577 343 R N 2.548 123.300 120.500 0.419 0.000 2.502 343 R HA 0.076 4.408 4.340 -0.013 0.000 0.292 343 R C -2.413 174.037 176.300 0.250 0.000 0.998 343 R CA -1.405 54.903 56.100 0.347 0.000 1.056 343 R CB 0.087 30.521 30.300 0.224 0.000 0.939 343 R HN -0.077 nan 8.270 nan 0.000 0.411 344 P HA -0.050 nan 4.420 nan 0.000 0.266 344 P C -0.254 177.135 177.300 0.149 0.000 1.195 344 P CA -0.041 63.174 63.100 0.191 0.000 0.768 344 P CB 0.544 32.352 31.700 0.180 0.000 0.838 345 N N 1.578 120.361 118.700 0.137 0.000 2.409 345 N HA -0.001 4.731 4.740 -0.013 0.000 0.179 345 N C 0.055 175.623 175.510 0.097 0.000 1.032 345 N CA 0.468 53.576 53.050 0.097 0.000 0.898 345 N CB -0.031 38.494 38.487 0.063 0.000 0.971 345 N HN 0.384 nan 8.380 nan 0.000 0.441 346 A N 0.344 123.239 122.820 0.125 0.000 2.572 346 A HA 0.657 4.969 4.320 -0.013 0.000 0.295 346 A C -2.814 174.820 177.584 0.084 0.000 1.072 346 A CA -1.299 50.807 52.037 0.115 0.000 0.691 346 A CB 1.440 20.545 19.000 0.174 0.000 1.291 346 A HN 0.080 nan 8.150 nan 0.000 0.404 347 P HA 0.366 nan 4.420 nan 0.000 0.274 347 P C -0.608 176.633 177.300 -0.098 0.000 1.256 347 P CA 0.317 63.318 63.100 -0.164 0.000 0.795 347 P CB 0.016 31.469 31.700 -0.411 0.000 1.038 348 Y N -2.643 117.628 120.300 -0.049 0.000 4.409 348 Y HA -0.266 4.281 4.550 -0.006 0.000 0.228 348 Y C 1.723 177.618 175.900 -0.008 0.000 1.108 348 Y CA 0.545 58.538 58.100 -0.178 0.000 1.955 348 Y CB -1.926 36.365 38.460 -0.282 0.000 1.615 348 Y HN 0.372 nan 8.280 nan 0.000 0.665 349 R N -0.131 120.471 120.500 0.170 0.000 2.102 349 R HA 0.240 4.572 4.340 -0.013 0.000 0.208 349 R C 0.273 176.693 176.300 0.200 0.000 1.131 349 R CA 0.327 56.529 56.100 0.170 0.000 1.054 349 R CB 0.529 30.928 30.300 0.165 0.000 0.954 349 R HN 0.009 nan 8.270 nan 0.000 0.465 350 I N 1.911 122.608 120.570 0.212 0.000 2.291 350 I HA 0.294 4.457 4.170 -0.013 0.000 0.290 350 I C -0.777 175.509 176.117 0.282 0.000 1.050 350 I CA -0.141 61.292 61.300 0.222 0.000 1.245 350 I CB 0.333 38.460 38.000 0.211 0.000 1.405 350 I HN 0.027 nan 8.210 nan 0.000 0.478 351 F N 6.423 126.415 119.950 0.070 0.000 2.725 351 F HA 0.483 5.005 4.527 -0.009 0.000 0.309 351 F C -1.286 174.540 175.800 0.045 0.000 1.132 351 F CA -0.598 57.435 58.000 0.054 0.000 0.957 351 F CB 1.637 40.693 39.000 0.093 0.000 1.286 351 F HN 0.641 nan 8.300 nan 0.000 0.440 352 N N -0.297 118.124 118.700 -0.465 0.000 3.261 352 N HA 0.282 5.014 4.740 -0.013 0.000 0.248 352 N C -0.600 174.599 175.510 -0.519 0.000 1.498 352 N CA -0.218 52.681 53.050 -0.253 0.000 0.884 352 N CB 0.951 39.369 38.487 -0.115 0.000 1.428 352 N HN 0.307 nan 8.380 nan 0.000 0.517 353 T N -1.027 113.321 114.554 -0.343 0.000 2.652 353 T HA -0.092 4.250 4.350 -0.013 0.000 0.267 353 T C 0.263 174.764 174.700 -0.332 0.000 1.039 353 T CA 1.738 63.584 62.100 -0.422 0.000 1.153 353 T CB -0.265 68.144 68.868 -0.765 0.000 0.863 353 T HN 0.502 nan 8.240 nan 0.000 0.428 354 W N 0.079 121.275 121.300 -0.173 0.000 2.735 354 W HA 0.501 5.155 4.660 -0.010 0.000 0.264 354 W C 0.675 177.086 176.519 -0.181 0.000 1.233 354 W CA -0.667 56.587 57.345 -0.152 0.000 1.408 354 W CB -0.893 28.511 29.460 -0.092 0.000 1.038 354 W HN 0.104 nan 8.180 nan 0.000 0.603 355 L N 0.901 122.138 121.223 0.022 0.000 3.742 355 L HA -0.232 4.100 4.340 -0.013 0.000 0.431 355 L C 0.876 177.751 176.870 0.008 0.000 1.220 355 L CA 1.103 55.913 54.840 -0.051 0.000 0.863 355 L CB -1.803 40.162 42.059 -0.157 0.000 1.751 355 L HN 0.260 nan 8.230 nan 0.000 0.922 356 G N -0.996 107.836 108.800 0.052 0.000 2.416 356 G HA2 0.056 4.008 3.960 -0.013 0.000 0.203 356 G HA3 0.056 4.008 3.960 -0.013 0.000 0.203 356 G C -1.124 173.781 174.900 0.008 0.000 1.227 356 G CA 0.036 45.158 45.100 0.037 0.000 1.041 356 G HN 0.440 nan 8.290 nan 0.000 0.546 357 D N -0.549 119.843 120.400 -0.013 0.000 2.804 357 D HA 0.503 5.135 4.640 -0.013 0.000 0.209 357 D C -1.902 174.368 176.300 -0.050 0.000 1.314 357 D CA -1.039 52.910 54.000 -0.085 0.000 0.894 357 D CB 1.788 42.503 40.800 -0.141 0.000 1.615 357 D HN 0.041 nan 8.370 nan 0.000 0.571 358 P HA -0.145 nan 4.420 nan 0.000 0.218 358 P C 1.370 178.586 177.300 -0.140 0.000 1.146 358 P CA 1.399 64.476 63.100 -0.038 0.000 0.813 358 P CB 0.234 31.903 31.700 -0.053 0.000 0.778 359 S N -0.712 114.852 115.700 -0.227 0.000 2.382 359 S HA -0.152 4.310 4.470 -0.013 0.000 0.228 359 S C 1.834 176.335 174.600 -0.166 0.000 1.027 359 S CA 1.010 58.987 58.200 -0.371 0.000 0.991 359 S CB -0.846 62.124 63.200 -0.383 0.000 0.823 359 S HN 0.034 nan 8.310 nan 0.000 0.469 360 K N 2.004 122.360 120.400 -0.074 0.000 2.097 360 K HA 0.119 4.431 4.320 -0.013 0.000 0.205 360 K C 1.766 178.360 176.600 -0.010 0.000 1.050 360 K CA 1.020 57.298 56.287 -0.015 0.000 0.938 360 K CB -0.874 31.629 32.500 0.005 0.000 0.718 360 K HN 0.408 nan 8.250 nan 0.000 0.442 361 N N 1.435 120.125 118.700 -0.016 0.000 2.188 361 N HA -0.137 4.595 4.740 -0.013 0.000 0.184 361 N C 1.749 177.236 175.510 -0.040 0.000 1.018 361 N CA 0.555 53.597 53.050 -0.015 0.000 0.858 361 N CB -0.452 38.034 38.487 -0.002 0.000 0.989 361 N HN 0.051 nan 8.380 nan 0.000 0.426 362 L N 1.105 122.286 121.223 -0.070 0.000 1.989 362 L HA -0.071 4.262 4.340 -0.013 0.000 0.211 362 L C 1.887 178.736 176.870 -0.035 0.000 1.071 362 L CA 1.477 56.270 54.840 -0.078 0.000 0.749 362 L CB -0.732 41.229 42.059 -0.164 0.000 0.890 362 L HN 0.117 nan 8.230 nan 0.000 0.431 363 L N -1.323 119.891 121.223 -0.015 0.000 2.046 363 L HA -0.204 4.128 4.340 -0.013 0.000 0.208 363 L C 2.524 179.390 176.870 -0.007 0.000 1.077 363 L CA 1.089 55.939 54.840 0.016 0.000 0.747 363 L CB -0.804 41.282 42.059 0.046 0.000 0.896 363 L HN 0.363 nan 8.230 nan 0.000 0.432 364 L N 0.418 121.636 121.223 -0.008 0.000 2.083 364 L HA -0.150 4.182 4.340 -0.013 0.000 0.209 364 L C 2.648 179.503 176.870 -0.026 0.000 1.083 364 L CA 1.957 56.792 54.840 -0.008 0.000 0.752 364 L CB -0.740 41.325 42.059 0.011 0.000 0.899 364 L HN 0.153 nan 8.230 nan 0.000 0.433 365 A N -0.810 121.989 122.820 -0.035 0.000 1.908 365 A HA -0.262 4.050 4.320 -0.013 0.000 0.218 365 A C 2.271 179.827 177.584 -0.046 0.000 1.181 365 A CA 1.847 53.855 52.037 -0.047 0.000 0.627 365 A CB -0.680 18.291 19.000 -0.048 0.000 0.818 365 A HN 0.539 nan 8.150 nan 0.000 0.445 366 E N -0.263 119.913 120.200 -0.040 0.000 2.107 366 E HA -0.070 4.273 4.350 -0.013 0.000 0.191 366 E C 1.812 178.364 176.600 -0.079 0.000 0.982 366 E CA 1.225 57.596 56.400 -0.048 0.000 0.809 366 E CB -0.352 29.328 29.700 -0.032 0.000 0.756 366 E HN 0.237 nan 8.360 nan 0.000 0.459 367 V N 0.682 120.549 119.914 -0.078 0.000 2.343 367 V HA -0.246 3.866 4.120 -0.013 0.000 0.247 367 V C 2.357 178.413 176.094 -0.065 0.000 1.051 367 V CA 1.815 64.056 62.300 -0.098 0.000 1.036 367 V CB -0.407 31.374 31.823 -0.070 0.000 0.654 367 V HN 0.325 nan 8.190 nan 0.000 0.451 368 I N 0.300 120.849 120.570 -0.036 0.000 2.315 368 I HA -0.247 3.916 4.170 -0.013 0.000 0.248 368 I C 2.492 178.579 176.117 -0.049 0.000 1.117 368 I CA 1.650 62.935 61.300 -0.024 0.000 1.404 368 I CB -0.499 37.459 38.000 -0.070 0.000 1.071 368 I HN 0.454 nan 8.210 nan 0.000 0.419 369 N N 1.432 120.097 118.700 -0.058 0.000 2.104 369 N HA -0.206 4.526 4.740 -0.013 0.000 0.190 369 N C 1.973 177.455 175.510 -0.046 0.000 1.024 369 N CA 1.317 54.336 53.050 -0.052 0.000 0.853 369 N CB 0.176 38.636 38.487 -0.046 0.000 1.008 369 N HN 0.183 nan 8.380 nan 0.000 0.424 370 I N 1.623 122.154 120.570 -0.065 0.000 2.202 370 I HA -0.208 3.954 4.170 -0.013 0.000 0.242 370 I C 2.382 178.476 176.117 -0.039 0.000 1.091 370 I CA 0.804 62.065 61.300 -0.066 0.000 1.368 370 I CB -0.978 36.924 38.000 -0.164 0.000 1.058 370 I HN 0.189 nan 8.210 nan 0.000 0.410 371 I N 0.701 121.249 120.570 -0.038 0.000 2.264 371 I HA -0.331 3.831 4.170 -0.013 0.000 0.248 371 I C 2.539 178.653 176.117 -0.006 0.000 1.111 371 I CA 1.523 62.815 61.300 -0.013 0.000 1.382 371 I CB -0.263 37.753 38.000 0.027 0.000 1.060 371 I HN 0.227 nan 8.210 nan 0.000 0.418 372 K N 0.287 120.677 120.400 -0.017 0.000 2.044 372 K HA -0.092 4.220 4.320 -0.013 0.000 0.204 372 K C 2.630 179.219 176.600 -0.020 0.000 1.049 372 K CA 1.388 57.659 56.287 -0.026 0.000 0.945 372 K CB -0.231 32.240 32.500 -0.049 0.000 0.724 372 K HN 0.254 nan 8.250 nan 0.000 0.440 373 R N 1.647 122.137 120.500 -0.016 0.000 2.115 373 R HA -0.041 4.291 4.340 -0.013 0.000 0.226 373 R C 1.623 177.925 176.300 0.004 0.000 1.100 373 R CA 1.297 57.392 56.100 -0.007 0.000 0.980 373 R CB -0.605 29.692 30.300 -0.005 0.000 0.875 373 R HN 0.119 nan 8.270 nan 0.000 0.445 374 E N 0.137 120.343 120.200 0.010 0.000 2.463 374 E HA 0.045 4.388 4.350 -0.013 0.000 0.193 374 E C -0.492 176.120 176.600 0.020 0.000 1.041 374 E CA 0.280 56.694 56.400 0.024 0.000 0.879 374 E CB 0.127 29.852 29.700 0.043 0.000 0.997 374 E HN 0.581 nan 8.360 nan 0.000 0.478 375 D N 0.224 120.629 120.400 0.008 0.000 2.723 375 D HA -0.203 4.429 4.640 -0.013 0.000 0.236 375 D C 0.521 176.828 176.300 0.011 0.000 1.138 375 D CA 0.243 54.246 54.000 0.005 0.000 0.676 375 D CB -1.267 39.536 40.800 0.005 0.000 1.069 375 D HN 0.234 nan 8.370 nan 0.000 0.430 376 L N -0.410 120.817 121.223 0.006 0.000 2.376 376 L HA -0.043 4.289 4.340 -0.013 0.000 0.219 376 L C 2.421 179.286 176.870 -0.008 0.000 1.133 376 L CA 0.340 55.183 54.840 0.006 0.000 0.816 376 L CB -0.276 41.777 42.059 -0.010 0.000 0.933 376 L HN 0.335 nan 8.230 nan 0.000 0.449 377 L N -1.055 120.156 121.223 -0.019 0.000 2.005 377 L HA -0.144 4.188 4.340 -0.013 0.000 0.207 377 L C 2.696 179.569 176.870 0.004 0.000 1.072 377 L CA 1.071 55.892 54.840 -0.032 0.000 0.744 377 L CB -0.581 41.453 42.059 -0.040 0.000 0.895 377 L HN 0.146 nan 8.230 nan 0.000 0.433 378 S N 0.073 115.781 115.700 0.014 0.000 2.382 378 S HA -0.204 4.258 4.470 -0.013 0.000 0.228 378 S C 1.724 176.370 174.600 0.076 0.000 1.027 378 S CA 1.794 60.016 58.200 0.037 0.000 0.991 378 S CB -0.456 62.755 63.200 0.019 0.000 0.823 378 S HN 0.442 nan 8.310 nan 0.000 0.469 379 N N 1.694 120.438 118.700 0.073 0.000 2.166 379 N HA -0.049 4.683 4.740 -0.013 0.000 0.186 379 N C 1.612 177.200 175.510 0.130 0.000 1.019 379 N CA 1.305 54.425 53.050 0.118 0.000 0.856 379 N CB -0.382 38.160 38.487 0.092 0.000 0.993 379 N HN 0.326 nan 8.380 nan 0.000 0.426 380 A N 0.204 123.075 122.820 0.086 0.000 1.933 380 A HA 0.064 4.376 4.320 -0.013 0.000 0.218 380 A C 2.329 179.965 177.584 0.086 0.000 1.175 380 A CA 1.724 53.809 52.037 0.080 0.000 0.628 380 A CB -1.179 17.835 19.000 0.024 0.000 0.814 380 A HN 0.455 nan 8.150 nan 0.000 0.444 381 A N -0.856 122.020 122.820 0.093 0.000 1.898 381 A HA -0.137 4.175 4.320 -0.013 0.000 0.216 381 A C 2.058 179.714 177.584 0.120 0.000 1.181 381 A CA 2.117 54.215 52.037 0.102 0.000 0.620 381 A CB -0.797 18.266 19.000 0.106 0.000 0.819 381 A HN 0.773 nan 8.150 nan 0.000 0.442 382 H N -0.123 118.975 119.070 0.046 0.000 2.307 382 H HA 0.160 4.708 4.556 -0.013 0.000 0.303 382 H C 2.170 177.522 175.328 0.039 0.000 1.073 382 H CA 1.937 58.008 56.048 0.039 0.000 1.338 382 H CB -0.482 29.299 29.762 0.031 0.000 1.389 382 H HN 0.328 nan 8.280 nan 0.000 0.503 383 A N 0.238 122.980 122.820 -0.130 0.000 1.908 383 A HA -0.098 4.214 4.320 -0.013 0.000 0.218 383 A C 2.692 180.279 177.584 0.003 0.000 1.181 383 A CA 1.699 53.656 52.037 -0.134 0.000 0.627 383 A CB -1.518 17.535 19.000 0.089 0.000 0.818 383 A HN 0.639 nan 8.150 nan 0.000 0.445 384 G N -0.722 108.104 108.800 0.044 0.000 2.422 384 G HA2 -0.247 3.706 3.960 -0.013 0.000 0.218 384 G HA3 -0.247 3.706 3.960 -0.013 0.000 0.218 384 G C 1.666 176.548 174.900 -0.029 0.000 1.146 384 G CA 1.196 46.300 45.100 0.007 0.000 0.769 384 G HN 0.565 nan 8.290 nan 0.000 0.547 385 K N -0.200 120.181 120.400 -0.033 0.000 2.026 385 K HA -0.032 4.280 4.320 -0.013 0.000 0.208 385 K C 2.652 179.214 176.600 -0.063 0.000 1.048 385 K CA 1.159 57.431 56.287 -0.025 0.000 0.929 385 K CB -0.261 32.248 32.500 0.015 0.000 0.713 385 K HN 0.178 nan 8.250 nan 0.000 0.439 386 V N 1.612 121.435 119.914 -0.152 0.000 2.332 386 V HA -0.262 3.850 4.120 -0.013 0.000 0.248 386 V C 2.215 178.238 176.094 -0.118 0.000 1.055 386 V CA 1.583 63.779 62.300 -0.172 0.000 1.038 386 V CB -0.440 31.165 31.823 -0.362 0.000 0.651 386 V HN 0.344 nan 8.190 nan 0.000 0.450 387 L N -0.350 120.817 121.223 -0.093 0.000 2.017 387 L HA -0.126 4.206 4.340 -0.013 0.000 0.208 387 L C 2.191 179.003 176.870 -0.096 0.000 1.073 387 L CA 1.948 56.739 54.840 -0.081 0.000 0.745 387 L CB -0.676 41.300 42.059 -0.137 0.000 0.894 387 L HN 0.266 nan 8.230 nan 0.000 0.432 388 L N -0.964 120.210 121.223 -0.082 0.000 2.056 388 L HA -0.160 4.172 4.340 -0.013 0.000 0.207 388 L C 2.345 179.209 176.870 -0.010 0.000 1.078 388 L CA 2.305 57.115 54.840 -0.049 0.000 0.749 388 L CB -0.924 41.120 42.059 -0.024 0.000 0.901 388 L HN 0.345 nan 8.230 nan 0.000 0.433 389 T N -0.641 113.913 114.554 -0.001 0.000 2.652 389 T HA -0.162 4.180 4.350 -0.013 0.000 0.267 389 T C 1.686 176.406 174.700 0.033 0.000 1.039 389 T CA 1.435 63.549 62.100 0.023 0.000 1.153 389 T CB -0.957 67.929 68.868 0.030 0.000 0.863 389 T HN 0.595 nan 8.240 nan 0.000 0.428 390 G N 1.115 109.935 108.800 0.034 0.000 2.418 390 G HA2 -0.137 3.815 3.960 -0.013 0.000 0.217 390 G HA3 -0.137 3.815 3.960 -0.013 0.000 0.217 390 G C 1.523 176.454 174.900 0.053 0.000 1.158 390 G CA 0.504 45.638 45.100 0.057 0.000 0.771 390 G HN 0.443 nan 8.290 nan 0.000 0.545 391 L N -0.205 121.037 121.223 0.032 0.000 2.046 391 L HA 0.002 4.334 4.340 -0.013 0.000 0.208 391 L C 2.893 179.772 176.870 0.014 0.000 1.077 391 L CA 0.504 55.354 54.840 0.016 0.000 0.747 391 L CB -0.354 41.710 42.059 0.008 0.000 0.896 391 L HN 0.187 nan 8.230 nan 0.000 0.432 392 L N -0.332 120.908 121.223 0.027 0.000 2.083 392 L HA -0.252 4.080 4.340 -0.013 0.000 0.209 392 L C 2.220 179.114 176.870 0.041 0.000 1.083 392 L CA 1.433 56.296 54.840 0.037 0.000 0.752 392 L CB -0.483 41.602 42.059 0.042 0.000 0.899 392 L HN 0.311 nan 8.230 nan 0.000 0.433 393 D N 0.112 120.539 120.400 0.045 0.000 2.117 393 D HA -0.170 4.462 4.640 -0.013 0.000 0.198 393 D C 2.276 178.615 176.300 0.064 0.000 0.982 393 D CA 1.118 55.147 54.000 0.047 0.000 0.828 393 D CB 0.029 40.860 40.800 0.052 0.000 0.967 393 D HN 0.185 nan 8.370 nan 0.000 0.464 394 L N 0.053 121.330 121.223 0.091 0.000 2.131 394 L HA -0.143 4.189 4.340 -0.013 0.000 0.210 394 L C 2.672 179.639 176.870 0.161 0.000 1.092 394 L CA 1.049 55.991 54.840 0.169 0.000 0.759 394 L CB -0.533 41.618 42.059 0.153 0.000 0.903 394 L HN 0.229 nan 8.230 nan 0.000 0.435 395 Q N 0.198 120.041 119.800 0.070 0.000 2.050 395 Q HA -0.233 4.099 4.340 -0.013 0.000 0.202 395 Q C 2.304 178.336 176.000 0.053 0.000 0.980 395 Q CA 1.883 57.722 55.803 0.060 0.000 0.840 395 Q CB -0.076 28.686 28.738 0.041 0.000 0.898 395 Q HN 0.511 nan 8.270 nan 0.000 0.424 396 A N 0.470 123.309 122.820 0.032 0.000 1.933 396 A HA -0.182 4.130 4.320 -0.013 0.000 0.218 396 A C 2.268 179.815 177.584 -0.061 0.000 1.175 396 A CA 1.918 53.954 52.037 -0.002 0.000 0.628 396 A CB -0.918 18.082 19.000 0.001 0.000 0.814 396 A HN 0.512 nan 8.150 nan 0.000 0.444 397 R N -1.828 118.615 120.500 -0.096 0.000 2.161 397 R HA 0.157 4.489 4.340 -0.013 0.000 0.213 397 R C 0.514 176.446 176.300 -0.613 0.000 1.055 397 R CA 1.198 57.089 56.100 -0.348 0.000 0.996 397 R CB -0.753 29.324 30.300 -0.372 0.000 0.901 397 R HN 0.678 nan 8.270 nan 0.000 0.456 398 Y N -0.126 120.182 120.300 0.013 0.000 2.501 398 Y HA 0.277 4.819 4.550 -0.013 0.000 0.331 398 Y C -1.741 174.142 175.900 -0.027 0.000 0.950 398 Y CA -2.183 55.924 58.100 0.013 0.000 1.120 398 Y CB 1.999 40.553 38.460 0.157 0.000 1.154 398 Y HN 0.122 nan 8.280 nan 0.000 0.630 399 P HA -0.226 nan 4.420 nan 0.000 0.222 399 P C 1.197 178.479 177.300 -0.031 0.000 1.147 399 P CA 1.349 64.457 63.100 0.013 0.000 0.790 399 P CB 0.418 32.112 31.700 -0.011 0.000 0.780 400 Q N -0.506 119.191 119.800 -0.172 0.000 2.369 400 Q HA -0.077 4.255 4.340 -0.013 0.000 0.206 400 Q C 1.343 177.148 176.000 -0.325 0.000 0.963 400 Q CA 1.333 56.936 55.803 -0.333 0.000 0.894 400 Q CB -0.871 27.525 28.738 -0.569 0.000 0.965 400 Q HN 0.331 nan 8.270 nan 0.000 0.475 401 F N -0.016 120.040 119.950 0.176 0.000 2.711 401 F HA 0.354 4.873 4.527 -0.013 0.000 0.296 401 F C 0.720 176.613 175.800 0.155 0.000 1.096 401 F CA -0.697 57.400 58.000 0.161 0.000 1.280 401 F CB 0.886 39.954 39.000 0.114 0.000 1.060 401 F HN -0.118 nan 8.300 nan 0.000 0.608 402 I N 1.182 121.918 120.570 0.277 0.000 2.433 402 I HA 0.405 4.567 4.170 -0.013 0.000 0.292 402 I C -0.101 176.112 176.117 0.160 0.000 1.001 402 I CA -0.665 60.751 61.300 0.193 0.000 1.119 402 I CB 1.257 39.269 38.000 0.021 0.000 1.289 402 I HN 0.015 nan 8.210 nan 0.000 0.438 403 S N 4.901 120.718 115.700 0.195 0.000 2.607 403 S HA 0.668 5.130 4.470 -0.013 0.000 0.273 403 S C -0.256 174.408 174.600 0.106 0.000 1.148 403 S CA -0.940 57.342 58.200 0.136 0.000 0.833 403 S CB 2.294 65.568 63.200 0.124 0.000 1.130 403 S HN 0.649 nan 8.310 nan 0.000 0.470 404 R N -0.306 120.209 120.500 0.025 0.000 3.525 404 R HA -0.112 4.221 4.340 -0.013 0.000 0.276 404 R C -0.506 175.605 176.300 -0.315 0.000 1.116 404 R CA 0.565 56.531 56.100 -0.223 0.000 0.745 404 R CB -2.495 27.692 30.300 -0.189 0.000 1.185 404 R HN 0.560 nan 8.270 nan 0.000 0.454 405 V N 1.909 121.766 119.914 -0.095 0.000 2.557 405 V HA 0.014 4.126 4.120 -0.013 0.000 0.301 405 V C 1.085 177.083 176.094 -0.160 0.000 1.026 405 V CA 0.936 63.228 62.300 -0.013 0.000 1.137 405 V CB 0.323 32.172 31.823 0.043 0.000 0.917 405 V HN 0.388 nan 8.190 nan 0.000 0.484 406 R N 3.672 124.101 120.500 -0.118 0.000 2.692 406 R HA 0.835 5.167 4.340 -0.013 0.000 0.269 406 R C -0.481 175.762 176.300 -0.094 0.000 1.030 406 R CA -0.531 55.459 56.100 -0.184 0.000 0.882 406 R CB 2.141 32.197 30.300 -0.406 0.000 1.250 406 R HN 0.944 nan 8.270 nan 0.000 0.465 407 G N 0.741 109.446 108.800 -0.157 0.000 2.338 407 G HA2 0.394 4.347 3.960 -0.013 0.000 0.295 407 G HA3 0.394 4.347 3.960 -0.013 0.000 0.295 407 G C -1.991 172.956 174.900 0.078 0.000 1.461 407 G CA -1.035 44.093 45.100 0.046 0.000 0.817 407 G HN 0.614 nan 8.290 nan 0.000 0.556 408 R N 0.086 120.711 120.500 0.209 0.000 2.514 408 R HA 0.583 4.916 4.340 -0.013 0.000 0.296 408 R C 0.852 177.221 176.300 0.114 0.000 1.012 408 R CA 0.834 56.997 56.100 0.105 0.000 0.897 408 R CB 1.354 31.687 30.300 0.055 0.000 1.184 408 R HN 2.394 nan 8.270 nan 0.000 0.440 409 G N 1.564 110.408 108.800 0.073 0.000 2.582 409 G HA2 -0.424 3.529 3.960 -0.013 0.000 0.288 409 G HA3 -0.424 3.529 3.960 -0.013 0.000 0.288 409 G C 0.660 175.593 174.900 0.054 0.000 1.247 409 G CA 0.564 45.709 45.100 0.075 0.000 0.972 409 G HN 0.766 nan 8.290 nan 0.000 0.557 410 T N -2.327 112.243 114.554 0.028 0.000 3.129 410 T HA 0.368 4.710 4.350 -0.013 0.000 0.251 410 T C 1.077 175.746 174.700 -0.051 0.000 1.117 410 T CA 0.988 63.034 62.100 -0.090 0.000 1.034 410 T CB -0.032 68.696 68.868 -0.233 0.000 0.968 410 T HN 0.669 nan 8.240 nan 0.000 0.526 411 F N 2.709 122.625 119.950 -0.058 0.000 2.661 411 F HA 0.408 4.927 4.527 -0.013 0.000 0.356 411 F C -0.091 175.752 175.800 0.072 0.000 1.244 411 F CA -0.959 57.039 58.000 -0.003 0.000 1.290 411 F CB -0.717 38.290 39.000 0.011 0.000 1.677 411 F HN 0.251 nan 8.300 nan 0.000 0.649 412 C N 1.103 120.473 119.300 0.117 0.000 2.630 412 C HA 0.900 5.353 4.460 -0.013 0.000 0.346 412 C C -0.150 174.981 174.990 0.235 0.000 1.245 412 C CA -0.454 58.652 59.018 0.147 0.000 1.804 412 C CB 1.518 29.230 27.740 -0.048 0.000 2.279 412 C HN 0.738 nan 8.230 nan 0.000 0.498 413 S N 0.135 115.975 115.700 0.233 0.000 2.627 413 S HA 0.853 5.315 4.470 -0.013 0.000 0.268 413 S C -1.241 173.481 174.600 0.204 0.000 1.130 413 S CA -0.724 57.567 58.200 0.151 0.000 0.819 413 S CB 1.081 64.295 63.200 0.022 0.000 1.100 413 S HN 1.437 nan 8.310 nan 0.000 0.465 414 F N -1.066 118.917 119.950 0.056 0.000 2.713 414 F HA 0.858 5.378 4.527 -0.013 0.000 0.311 414 F C -1.672 174.137 175.800 0.015 0.000 1.141 414 F CA -0.934 57.079 58.000 0.021 0.000 0.939 414 F CB 0.363 39.408 39.000 0.076 0.000 1.325 414 F HN 0.474 nan 8.300 nan 0.000 0.453 415 D N 0.716 121.255 120.400 0.233 0.000 2.217 415 D HA 0.563 5.195 4.640 -0.013 0.000 0.248 415 D C -0.193 176.282 176.300 0.292 0.000 1.008 415 D CA -0.052 54.033 54.000 0.141 0.000 0.914 415 D CB 2.009 42.868 40.800 0.098 0.000 1.182 415 D HN 0.851 nan 8.370 nan 0.000 0.451 416 T N -2.594 112.074 114.554 0.190 0.000 2.940 416 T HA 0.509 4.852 4.350 -0.013 0.000 0.288 416 T C -2.149 172.653 174.700 0.170 0.000 1.045 416 T CA -1.917 60.323 62.100 0.233 0.000 1.018 416 T CB 1.895 70.883 68.868 0.201 0.000 1.151 416 T HN -0.079 nan 8.240 nan 0.000 0.529 417 P HA 0.097 nan 4.420 nan 0.000 0.218 417 P C -0.269 177.100 177.300 0.114 0.000 1.149 417 P CA 1.242 64.433 63.100 0.152 0.000 0.817 417 P CB -0.081 31.731 31.700 0.186 0.000 0.785 418 D N -4.240 116.226 120.400 0.110 0.000 2.671 418 D HA 0.061 4.693 4.640 -0.013 0.000 0.273 418 D C 0.596 176.930 176.300 0.057 0.000 1.264 418 D CA -0.836 53.209 54.000 0.075 0.000 0.788 418 D CB 0.128 40.973 40.800 0.074 0.000 1.324 418 D HN -0.184 nan 8.370 nan 0.000 0.424 419 E N -0.036 120.183 120.200 0.033 0.000 2.070 419 E HA -0.283 4.059 4.350 -0.013 0.000 0.197 419 E C 1.577 178.186 176.600 0.015 0.000 1.004 419 E CA 1.973 58.380 56.400 0.011 0.000 0.805 419 E CB -0.025 29.677 29.700 0.002 0.000 0.744 419 E HN 0.395 nan 8.360 nan 0.000 0.451 420 S N 0.061 115.780 115.700 0.033 0.000 2.370 420 S HA -0.156 4.306 4.470 -0.013 0.000 0.226 420 S C 2.028 176.664 174.600 0.060 0.000 1.033 420 S CA 1.337 59.561 58.200 0.040 0.000 1.011 420 S CB -0.339 62.889 63.200 0.048 0.000 0.852 420 S HN 0.350 nan 8.310 nan 0.000 0.457 421 I N 1.414 122.040 120.570 0.093 0.000 2.252 421 I HA -0.100 4.062 4.170 -0.013 0.000 0.245 421 I C 2.975 179.116 176.117 0.040 0.000 1.102 421 I CA 1.064 62.441 61.300 0.129 0.000 1.385 421 I CB -0.995 37.124 38.000 0.198 0.000 1.064 421 I HN 0.385 nan 8.210 nan 0.000 0.414 422 R N 1.827 122.340 120.500 0.023 0.000 2.094 422 R HA -0.215 4.118 4.340 -0.013 0.000 0.239 422 R C 1.851 178.113 176.300 -0.064 0.000 1.137 422 R CA 2.027 58.108 56.100 -0.031 0.000 0.943 422 R CB -0.594 29.675 30.300 -0.052 0.000 0.850 422 R HN 0.396 nan 8.270 nan 0.000 0.433 423 N N 0.458 119.128 118.700 -0.051 0.000 2.188 423 N HA -0.138 4.594 4.740 -0.013 0.000 0.184 423 N C 1.773 177.252 175.510 -0.051 0.000 1.018 423 N CA 1.142 54.152 53.050 -0.067 0.000 0.858 423 N CB -0.357 38.099 38.487 -0.052 0.000 0.989 423 N HN 0.094 nan 8.380 nan 0.000 0.426 424 K N 0.945 121.337 120.400 -0.013 0.000 2.057 424 K HA 0.112 4.425 4.320 -0.013 0.000 0.206 424 K C 2.251 178.832 176.600 -0.032 0.000 1.050 424 K CA 0.407 56.702 56.287 0.015 0.000 0.935 424 K CB -0.606 31.958 32.500 0.107 0.000 0.715 424 K HN 0.229 nan 8.250 nan 0.000 0.439 425 L N -0.076 121.087 121.223 -0.101 0.000 2.093 425 L HA -0.024 4.308 4.340 -0.013 0.000 0.208 425 L C 2.500 179.362 176.870 -0.015 0.000 1.085 425 L CA 1.411 56.169 54.840 -0.138 0.000 0.755 425 L CB -0.395 41.585 42.059 -0.132 0.000 0.904 425 L HN 0.235 nan 8.230 nan 0.000 0.435 426 I N -0.928 119.608 120.570 -0.056 0.000 2.179 426 I HA -0.321 3.841 4.170 -0.013 0.000 0.242 426 I C 2.850 178.926 176.117 -0.068 0.000 1.088 426 I CA 1.463 62.708 61.300 -0.092 0.000 1.357 426 I CB -0.239 37.654 38.000 -0.178 0.000 1.051 426 I HN 0.236 nan 8.210 nan 0.000 0.409 427 S N 1.005 116.665 115.700 -0.065 0.000 2.368 427 S HA -0.146 4.317 4.470 -0.013 0.000 0.225 427 S C 2.060 176.647 174.600 -0.022 0.000 1.030 427 S CA 1.131 59.301 58.200 -0.049 0.000 0.999 427 S CB -0.104 63.072 63.200 -0.041 0.000 0.844 427 S HN 0.228 nan 8.310 nan 0.000 0.459 428 I N 2.211 122.774 120.570 -0.011 0.000 2.202 428 I HA -0.077 4.085 4.170 -0.013 0.000 0.242 428 I C 2.931 179.062 176.117 0.022 0.000 1.091 428 I CA 1.348 62.648 61.300 0.000 0.000 1.368 428 I CB -2.041 35.951 38.000 -0.014 0.000 1.058 428 I HN 0.381 nan 8.210 nan 0.000 0.410 429 A N 0.789 123.645 122.820 0.060 0.000 1.908 429 A HA -0.253 4.059 4.320 -0.013 0.000 0.218 429 A C 2.567 180.200 177.584 0.081 0.000 1.181 429 A CA 1.836 53.951 52.037 0.131 0.000 0.627 429 A CB -0.731 18.395 19.000 0.210 0.000 0.818 429 A HN 0.337 nan 8.150 nan 0.000 0.445 430 R N -0.401 120.117 120.500 0.029 0.000 2.073 430 R HA -0.157 4.175 4.340 -0.013 0.000 0.234 430 R C 1.588 177.874 176.300 -0.024 0.000 1.134 430 R CA 1.714 57.815 56.100 0.002 0.000 0.952 430 R CB -0.339 29.950 30.300 -0.017 0.000 0.850 430 R HN 0.524 nan 8.270 nan 0.000 0.433 431 N N 0.658 119.345 118.700 -0.022 0.000 2.364 431 N HA -0.110 4.622 4.740 -0.013 0.000 0.183 431 N C 0.980 176.484 175.510 -0.011 0.000 1.022 431 N CA 0.939 53.970 53.050 -0.031 0.000 0.883 431 N CB 0.043 38.515 38.487 -0.024 0.000 0.965 431 N HN 0.143 nan 8.380 nan 0.000 0.438 432 K N -0.357 120.054 120.400 0.017 0.000 2.404 432 K HA 0.176 4.489 4.320 -0.013 0.000 0.194 432 K C 0.750 177.388 176.600 0.063 0.000 1.023 432 K CA 0.214 56.523 56.287 0.038 0.000 1.094 432 K CB 0.511 33.043 32.500 0.052 0.000 0.841 432 K HN 0.253 nan 8.250 nan 0.000 0.523 433 G N 0.644 109.479 108.800 0.057 0.000 2.148 433 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.203 433 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.203 433 G C -0.227 174.753 174.900 0.134 0.000 0.993 433 G CA -0.167 44.983 45.100 0.084 0.000 0.661 433 G HN 0.062 nan 8.290 nan 0.000 0.518 434 V N 1.816 121.811 119.914 0.134 0.000 2.482 434 V HA 0.558 4.671 4.120 -0.013 0.000 0.295 434 V C 0.480 176.626 176.094 0.087 0.000 1.026 434 V CA -0.803 61.591 62.300 0.157 0.000 0.856 434 V CB 1.756 33.751 31.823 0.287 0.000 1.001 434 V HN 0.309 nan 8.190 nan 0.000 0.424 435 M N 5.947 125.589 119.600 0.070 0.000 2.156 435 M HA 0.444 4.916 4.480 -0.013 0.000 0.345 435 M C -0.833 175.423 176.300 -0.073 0.000 1.398 435 M CA 0.250 55.581 55.300 0.051 0.000 1.148 435 M CB 0.398 33.088 32.600 0.150 0.000 1.663 435 M HN 0.508 nan 8.290 nan 0.000 0.464 436 L N 2.100 123.210 121.223 -0.189 0.000 2.319 436 L HA 0.814 5.147 4.340 -0.013 0.000 0.267 436 L C 0.602 177.149 176.870 -0.538 0.000 1.011 436 L CA -0.897 53.702 54.840 -0.401 0.000 0.818 436 L CB 2.073 43.853 42.059 -0.466 0.000 1.316 436 L HN 0.648 nan 8.230 nan 0.000 0.432 437 G N -0.461 107.944 108.800 -0.658 0.000 2.441 437 G HA2 0.651 4.603 3.960 -0.013 0.000 0.334 437 G HA3 0.651 4.603 3.960 -0.013 0.000 0.334 437 G C -0.746 173.818 174.900 -0.560 0.000 1.161 437 G CA -0.480 44.088 45.100 -0.887 0.000 0.935 437 G HN 0.732 nan 8.290 nan 0.000 0.488 438 G N -1.603 106.927 108.800 -0.450 0.000 2.473 438 G HA2 0.655 4.608 3.960 -0.013 0.000 0.321 438 G HA3 0.655 4.608 3.960 -0.013 0.000 0.321 438 G C -0.440 174.335 174.900 -0.208 0.000 1.200 438 G CA -0.173 44.740 45.100 -0.311 0.000 0.963 438 G HN 1.530 nan 8.290 nan 0.000 0.483 439 C N -1.178 118.018 119.300 -0.174 0.000 3.239 439 C HA 0.987 5.439 4.460 -0.013 0.000 0.317 439 C C 0.986 175.924 174.990 -0.087 0.000 1.310 439 C CA 0.042 58.993 59.018 -0.112 0.000 1.371 439 C CB 1.102 28.779 27.740 -0.104 0.000 1.714 439 C HN 2.561 nan 8.230 nan 0.000 0.473 440 G N 1.927 110.695 108.800 -0.053 0.000 2.633 440 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.263 440 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.263 440 G C -0.153 174.721 174.900 -0.043 0.000 1.310 440 G CA 1.000 46.080 45.100 -0.034 0.000 0.914 440 G HN 1.014 nan 8.290 nan 0.000 0.569 441 D N 0.546 120.931 120.400 -0.026 0.000 2.162 441 D HA 0.125 4.758 4.640 -0.013 0.000 0.203 441 D C 1.821 178.104 176.300 -0.027 0.000 0.967 441 D CA 1.653 55.639 54.000 -0.023 0.000 0.840 441 D CB 0.014 40.811 40.800 -0.004 0.000 0.972 441 D HN 0.724 nan 8.370 nan 0.000 0.482 442 K N -0.738 119.645 120.400 -0.028 0.000 2.788 442 K HA 0.333 4.645 4.320 -0.013 0.000 0.190 442 K C -0.595 175.968 176.600 -0.062 0.000 1.143 442 K CA -0.338 55.933 56.287 -0.027 0.000 1.099 442 K CB 0.801 33.311 32.500 0.017 0.000 0.767 442 K HN -0.175 nan 8.250 nan 0.000 0.466 443 S N 1.443 117.076 115.700 -0.111 0.000 2.565 443 S HA 0.526 4.988 4.470 -0.013 0.000 0.290 443 S C -0.154 174.243 174.600 -0.339 0.000 1.150 443 S CA -0.668 57.413 58.200 -0.198 0.000 1.058 443 S CB 1.227 64.341 63.200 -0.143 0.000 1.032 443 S HN 0.229 nan 8.310 nan 0.000 0.510 444 I N 3.245 123.448 120.570 -0.611 0.000 2.377 444 I HA 0.482 4.645 4.170 -0.013 0.000 0.293 444 I C 0.340 176.006 176.117 -0.753 0.000 0.987 444 I CA -0.626 60.212 61.300 -0.770 0.000 1.185 444 I CB 1.164 38.524 38.000 -1.068 0.000 1.341 444 I HN 0.576 nan 8.210 nan 0.000 0.455 445 R N 5.039 125.156 120.500 -0.638 0.000 2.892 445 R HA 0.648 4.980 4.340 -0.013 0.000 0.265 445 R C -1.994 173.892 176.300 -0.690 0.000 1.025 445 R CA -0.597 55.218 56.100 -0.475 0.000 0.982 445 R CB 1.748 31.865 30.300 -0.305 0.000 1.185 445 R HN 0.261 nan 8.270 nan 0.000 0.484 446 F N 0.656 120.392 119.950 -0.357 0.000 2.507 446 F HA 0.522 5.041 4.527 -0.013 0.000 0.325 446 F C 0.302 175.834 175.800 -0.447 0.000 1.116 446 F CA -0.921 56.839 58.000 -0.400 0.000 0.930 446 F CB 1.961 40.698 39.000 -0.438 0.000 1.146 446 F HN 0.292 nan 8.300 nan 0.000 0.447 447 R N 2.772 123.121 120.500 -0.252 0.000 2.653 447 R HA 0.303 4.635 4.340 -0.013 0.000 0.269 447 R C -3.052 173.069 176.300 -0.299 0.000 1.603 447 R CA -1.874 54.028 56.100 -0.330 0.000 1.671 447 R CB 0.703 30.782 30.300 -0.368 0.000 1.300 447 R HN 0.278 nan 8.270 nan 0.000 0.668 448 P HA 0.068 nan 4.420 nan 0.000 0.274 448 P C 0.494 177.634 177.300 -0.266 0.000 1.231 448 P CA -0.051 62.803 63.100 -0.409 0.000 0.790 448 P CB 0.640 31.767 31.700 -0.955 0.000 0.951 449 T N -0.863 113.577 114.554 -0.190 0.000 2.766 449 T HA 0.147 4.489 4.350 -0.013 0.000 0.295 449 T C 1.277 175.930 174.700 -0.079 0.000 1.024 449 T CA -0.400 61.606 62.100 -0.156 0.000 1.018 449 T CB -0.156 68.606 68.868 -0.177 0.000 1.002 449 T HN 0.193 nan 8.240 nan 0.000 0.532 450 L N 1.099 122.277 121.223 -0.075 0.000 2.610 450 L HA 0.086 4.418 4.340 -0.013 0.000 0.232 450 L C 1.986 178.872 176.870 0.027 0.000 1.149 450 L CA 0.094 54.915 54.840 -0.032 0.000 0.872 450 L CB -0.387 41.627 42.059 -0.075 0.000 0.992 450 L HN 0.736 nan 8.230 nan 0.000 0.447 451 V N -4.645 115.287 119.914 0.031 0.000 3.514 451 V HA 0.115 4.227 4.120 -0.013 0.000 0.301 451 V C 0.483 176.601 176.094 0.040 0.000 1.346 451 V CA -0.516 61.821 62.300 0.061 0.000 1.156 451 V CB -1.024 30.849 31.823 0.083 0.000 1.029 451 V HN 0.128 nan 8.190 nan 0.000 0.428 452 F N 3.337 123.205 119.950 -0.137 0.000 2.472 452 F HA 0.587 5.106 4.527 -0.013 0.000 0.364 452 F C 0.675 176.481 175.800 0.009 0.000 1.090 452 F CA -0.431 57.466 58.000 -0.171 0.000 1.188 452 F CB 0.339 39.230 39.000 -0.181 0.000 1.105 452 F HN 0.060 nan 8.300 nan 0.000 0.536 453 R N 3.974 124.303 120.500 -0.284 0.000 2.875 453 R HA 0.185 4.517 4.340 -0.013 0.000 0.251 453 R C 0.802 176.696 176.300 -0.677 0.000 1.123 453 R CA -0.220 55.665 56.100 -0.358 0.000 1.064 453 R CB 0.705 30.780 30.300 -0.375 0.000 1.205 453 R HN 0.712 nan 8.270 nan 0.000 0.503 454 D N 0.047 120.214 120.400 -0.388 0.000 2.149 454 D HA -0.226 4.406 4.640 -0.013 0.000 0.198 454 D C 1.533 177.608 176.300 -0.375 0.000 0.990 454 D CA 1.699 55.452 54.000 -0.412 0.000 0.839 454 D CB -0.605 40.032 40.800 -0.273 0.000 0.948 454 D HN 0.735 nan 8.370 nan 0.000 0.460 455 H N -0.216 118.727 119.070 -0.212 0.000 2.456 455 H HA -0.086 4.462 4.556 -0.013 0.000 0.296 455 H C 1.286 176.472 175.328 -0.236 0.000 1.079 455 H CA 1.457 57.421 56.048 -0.140 0.000 1.322 455 H CB -0.755 28.913 29.762 -0.157 0.000 1.388 455 H HN 0.331 nan 8.280 nan 0.000 0.538 456 H N 1.297 120.038 119.070 -0.548 0.000 2.357 456 H HA 0.083 4.631 4.556 -0.013 0.000 0.301 456 H C 2.663 177.848 175.328 -0.238 0.000 1.082 456 H CA 1.454 57.257 56.048 -0.408 0.000 1.342 456 H CB 0.019 29.322 29.762 -0.766 0.000 1.389 456 H HN 0.530 nan 8.280 nan 0.000 0.511 457 A N 1.057 123.646 122.820 -0.384 0.000 1.883 457 A HA -0.253 4.059 4.320 -0.013 0.000 0.217 457 A C 1.831 179.457 177.584 0.070 0.000 1.186 457 A CA 1.880 53.928 52.037 0.018 0.000 0.624 457 A CB -0.594 18.333 19.000 -0.123 0.000 0.822 457 A HN 0.479 nan 8.150 nan 0.000 0.444 458 H N -0.649 118.458 119.070 0.061 0.000 2.353 458 H HA -0.085 4.463 4.556 -0.013 0.000 0.300 458 H C 2.144 177.527 175.328 0.092 0.000 1.090 458 H CA 1.456 57.544 56.048 0.065 0.000 1.327 458 H CB -0.657 29.128 29.762 0.038 0.000 1.383 458 H HN 0.491 nan 8.280 nan 0.000 0.508 459 L N 0.219 121.588 121.223 0.244 0.000 1.989 459 L HA -0.233 4.099 4.340 -0.013 0.000 0.211 459 L C 2.558 179.571 176.870 0.239 0.000 1.071 459 L CA 1.658 56.637 54.840 0.233 0.000 0.749 459 L CB -0.431 41.795 42.059 0.278 0.000 0.890 459 L HN 0.117 nan 8.230 nan 0.000 0.431 460 F N 0.577 120.644 119.950 0.194 0.000 2.095 460 F HA -0.259 4.260 4.527 -0.013 0.000 0.298 460 F C 2.050 177.977 175.800 0.211 0.000 1.104 460 F CA 1.889 60.016 58.000 0.212 0.000 1.232 460 F CB -0.575 38.569 39.000 0.240 0.000 0.987 460 F HN 0.005 nan 8.300 nan 0.000 0.475 461 L N 0.405 121.484 121.223 -0.240 0.000 2.191 461 L HA -0.245 4.087 4.340 -0.013 0.000 0.212 461 L C 2.293 179.063 176.870 -0.166 0.000 1.103 461 L CA 1.111 55.764 54.840 -0.312 0.000 0.769 461 L CB -0.875 41.189 42.059 0.009 0.000 0.908 461 L HN 0.225 nan 8.230 nan 0.000 0.438 462 N N 0.180 118.849 118.700 -0.053 0.000 2.106 462 N HA -0.092 4.640 4.740 -0.013 0.000 0.188 462 N C 1.908 177.397 175.510 -0.035 0.000 1.029 462 N CA 1.321 54.364 53.050 -0.010 0.000 0.848 462 N CB -0.064 38.447 38.487 0.040 0.000 1.007 462 N HN 0.294 nan 8.380 nan 0.000 0.423 463 I N -0.326 120.224 120.570 -0.033 0.000 2.202 463 I HA -0.223 3.939 4.170 -0.013 0.000 0.242 463 I C 1.941 178.033 176.117 -0.041 0.000 1.091 463 I CA 0.751 62.050 61.300 -0.001 0.000 1.368 463 I CB -0.223 37.825 38.000 0.081 0.000 1.058 463 I HN -0.025 nan 8.210 nan 0.000 0.410 464 F N 0.995 120.747 119.950 -0.330 0.000 2.234 464 F HA -0.214 4.306 4.527 -0.013 0.000 0.299 464 F C 2.797 178.442 175.800 -0.258 0.000 1.087 464 F CA 1.437 59.237 58.000 -0.332 0.000 1.340 464 F CB -0.317 38.316 39.000 -0.611 0.000 1.031 464 F HN -0.054 nan 8.300 nan 0.000 0.500 465 S N -0.078 115.528 115.700 -0.156 0.000 2.353 465 S HA -0.211 4.251 4.470 -0.013 0.000 0.222 465 S C 1.904 176.407 174.600 -0.162 0.000 1.035 465 S CA 1.860 59.984 58.200 -0.125 0.000 1.025 465 S CB -0.505 62.683 63.200 -0.020 0.000 0.902 465 S HN 0.422 nan 8.310 nan 0.000 0.440 466 D N 0.951 121.281 120.400 -0.116 0.000 2.144 466 D HA -0.052 4.581 4.640 -0.013 0.000 0.199 466 D C 1.944 178.150 176.300 -0.156 0.000 0.984 466 D CA 0.967 54.912 54.000 -0.091 0.000 0.834 466 D CB -0.344 40.427 40.800 -0.049 0.000 0.955 466 D HN 0.443 nan 8.370 nan 0.000 0.465 467 I N 0.738 121.158 120.570 -0.249 0.000 2.208 467 I HA -0.256 3.906 4.170 -0.013 0.000 0.245 467 I C 2.458 178.320 176.117 -0.426 0.000 1.097 467 I CA 0.790 61.897 61.300 -0.321 0.000 1.363 467 I CB -0.090 37.654 38.000 -0.428 0.000 1.051 467 I HN -0.017 nan 8.210 nan 0.000 0.413 468 L N 0.149 120.975 121.223 -0.662 0.000 2.093 468 L HA -0.160 4.172 4.340 -0.013 0.000 0.208 468 L C 2.816 179.384 176.870 -0.504 0.000 1.085 468 L CA 1.168 55.507 54.840 -0.836 0.000 0.755 468 L CB -0.658 40.580 42.059 -1.368 0.000 0.904 468 L HN 0.226 nan 8.230 nan 0.000 0.435 469 A N -0.249 122.419 122.820 -0.254 0.000 1.933 469 A HA -0.218 4.094 4.320 -0.013 0.000 0.218 469 A C 1.800 179.413 177.584 0.049 0.000 1.175 469 A CA 1.906 53.982 52.037 0.065 0.000 0.628 469 A CB -0.421 18.637 19.000 0.098 0.000 0.814 469 A HN 0.340 nan 8.150 nan 0.000 0.444 470 D N -1.831 118.557 120.400 -0.019 0.000 2.347 470 D HA 0.113 4.745 4.640 -0.013 0.000 0.215 470 D C 0.450 176.758 176.300 0.013 0.000 0.976 470 D CA 0.120 54.117 54.000 -0.004 0.000 0.884 470 D CB -0.097 40.689 40.800 -0.024 0.000 0.915 470 D HN 0.387 nan 8.370 nan 0.000 0.526 471 F N 0.000 119.831 119.950 -0.198 0.000 2.286 471 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 471 F CA 0.000 57.836 58.000 -0.274 0.000 1.383 471 F CB 0.000 38.639 39.000 -0.602 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574