REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ohw_1_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 0.000 175.799 175.800 -0.002 0.000 0.967 11 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 11 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 12 D N 0.936 121.356 120.400 0.033 0.000 2.661 12 D HA 0.610 5.243 4.640 -0.012 0.000 0.228 12 D C -0.888 175.453 176.300 0.068 0.000 1.183 12 D CA -0.245 53.854 54.000 0.165 0.000 0.844 12 D CB 2.252 43.271 40.800 0.365 0.000 1.555 12 D HN 0.478 nan 8.370 nan 0.000 0.453 13 Y N 0.060 120.432 120.300 0.120 0.000 2.281 13 Y HA 0.322 4.865 4.550 -0.013 0.000 0.337 13 Y C 1.966 177.803 175.900 -0.104 0.000 1.304 13 Y CA 0.762 58.781 58.100 -0.136 0.000 1.465 13 Y CB 0.623 38.797 38.460 -0.476 0.000 1.350 13 Y HN 0.553 nan 8.280 nan 0.000 0.575 14 D N -0.260 120.172 120.400 0.053 0.000 2.348 14 D HA 0.417 5.050 4.640 -0.012 0.000 0.211 14 D C 0.758 177.097 176.300 0.066 0.000 0.998 14 D CA 0.993 55.027 54.000 0.056 0.000 0.873 14 D CB -0.073 40.742 40.800 0.025 0.000 0.925 14 D HN 0.850 nan 8.370 nan 0.000 0.524 15 G N -0.796 107.944 108.800 -0.099 0.000 2.313 15 G HA2 0.455 4.408 3.960 -0.012 0.000 0.296 15 G HA3 0.455 4.408 3.960 -0.012 0.000 0.296 15 G C -3.272 171.542 174.900 -0.143 0.000 1.356 15 G CA -0.223 44.897 45.100 0.033 0.000 0.833 15 G HN 0.084 nan 8.290 nan 0.000 0.552 16 P HA 0.588 nan 4.420 nan 0.000 0.276 16 P C -0.282 177.007 177.300 -0.019 0.000 1.244 16 P CA -0.137 63.021 63.100 0.096 0.000 0.801 16 P CB 1.295 33.124 31.700 0.214 0.000 1.006 17 L N 2.402 123.588 121.223 -0.063 0.000 2.541 17 L HA 0.595 4.927 4.340 -0.012 0.000 0.266 17 L C -0.469 176.359 176.870 -0.069 0.000 0.966 17 L CA -0.884 53.912 54.840 -0.072 0.000 0.871 17 L CB 1.404 43.395 42.059 -0.114 0.000 1.232 17 L HN 0.217 nan 8.230 nan 0.000 0.408 18 M N 1.895 121.468 119.600 -0.046 0.000 2.300 18 M HA 0.537 5.010 4.480 -0.012 0.000 0.348 18 M C 0.727 176.996 176.300 -0.052 0.000 1.151 18 M CA -0.312 54.956 55.300 -0.054 0.000 1.046 18 M CB 1.385 33.962 32.600 -0.039 0.000 1.647 18 M HN 0.743 nan 8.290 nan 0.000 0.451 19 K N 0.500 120.864 120.400 -0.061 0.000 2.350 19 K HA 0.135 4.448 4.320 -0.012 0.000 0.196 19 K C 0.613 177.185 176.600 -0.047 0.000 1.084 19 K CA 0.593 56.849 56.287 -0.051 0.000 0.967 19 K CB 0.790 33.258 32.500 -0.054 0.000 0.950 19 K HN 0.855 nan 8.250 nan 0.000 0.512 20 T N -0.095 114.425 114.554 -0.057 0.000 2.865 20 T HA 0.294 4.636 4.350 -0.012 0.000 0.294 20 T C -0.967 173.698 174.700 -0.058 0.000 1.119 20 T CA -1.116 60.954 62.100 -0.051 0.000 1.007 20 T CB 1.937 70.774 68.868 -0.050 0.000 1.225 20 T HN -0.021 nan 8.240 nan 0.000 0.515 21 E N 0.481 120.654 120.200 -0.045 0.000 2.422 21 E HA 0.466 4.809 4.350 -0.012 0.000 0.260 21 E C -0.568 175.995 176.600 -0.062 0.000 1.108 21 E CA -0.642 55.731 56.400 -0.045 0.000 0.943 21 E CB 0.030 29.715 29.700 -0.026 0.000 0.961 21 E HN 0.543 nan 8.360 nan 0.000 0.443 22 V N 2.196 122.070 119.914 -0.066 0.000 2.531 22 V HA 0.413 4.525 4.120 -0.012 0.000 0.301 22 V C -2.118 173.978 176.094 0.004 0.000 1.034 22 V CA -1.834 60.412 62.300 -0.091 0.000 0.865 22 V CB 1.527 33.217 31.823 -0.221 0.000 0.995 22 V HN 0.784 nan 8.190 nan 0.000 0.424 23 P HA 0.288 nan 4.420 nan 0.000 0.275 23 P C 0.190 177.503 177.300 0.021 0.000 1.227 23 P CA 0.217 63.362 63.100 0.075 0.000 0.781 23 P CB 1.368 33.170 31.700 0.170 0.000 0.906 24 G N 2.665 111.461 108.800 -0.006 0.000 2.543 24 G HA2 0.316 4.269 3.960 -0.012 0.000 0.290 24 G HA3 0.316 4.269 3.960 -0.012 0.000 0.290 24 G C -1.698 173.201 174.900 -0.001 0.000 1.310 24 G CA -1.231 43.859 45.100 -0.017 0.000 1.025 24 G HN 0.231 nan 8.290 nan 0.000 0.502 25 P HA -0.122 nan 4.420 nan 0.000 0.215 25 P C 2.351 179.636 177.300 -0.024 0.000 1.157 25 P CA 2.672 65.763 63.100 -0.016 0.000 0.874 25 P CB -0.010 31.678 31.700 -0.020 0.000 0.790 26 R N -0.095 120.387 120.500 -0.030 0.000 2.092 26 R HA -0.043 4.290 4.340 -0.012 0.000 0.231 26 R C 2.435 178.693 176.300 -0.070 0.000 1.119 26 R CA 2.176 58.246 56.100 -0.051 0.000 0.970 26 R CB -2.104 28.170 30.300 -0.043 0.000 0.864 26 R HN 0.196 nan 8.270 nan 0.000 0.440 27 S N 0.071 115.770 115.700 -0.001 0.000 2.368 27 S HA -0.109 4.354 4.470 -0.012 0.000 0.225 27 S C 2.178 176.803 174.600 0.041 0.000 1.030 27 S CA 1.277 59.523 58.200 0.076 0.000 0.999 27 S CB -0.213 63.118 63.200 0.218 0.000 0.844 27 S HN 0.637 nan 8.310 nan 0.000 0.459 28 R N 0.833 121.351 120.500 0.030 0.000 2.092 28 R HA 0.006 4.338 4.340 -0.012 0.000 0.231 28 R C 2.317 178.606 176.300 -0.019 0.000 1.119 28 R CA 0.847 56.964 56.100 0.029 0.000 0.970 28 R CB -0.195 30.119 30.300 0.023 0.000 0.864 28 R HN 0.336 nan 8.270 nan 0.000 0.440 29 E N 1.131 121.293 120.200 -0.062 0.000 2.072 29 E HA -0.140 4.203 4.350 -0.012 0.000 0.191 29 E C 2.015 178.518 176.600 -0.162 0.000 0.985 29 E CA 1.090 57.436 56.400 -0.090 0.000 0.801 29 E CB 0.030 29.677 29.700 -0.089 0.000 0.750 29 E HN 0.296 nan 8.360 nan 0.000 0.452 30 L N -0.153 120.875 121.223 -0.325 0.000 2.156 30 L HA -0.110 4.223 4.340 -0.012 0.000 0.208 30 L C 2.668 179.285 176.870 -0.422 0.000 1.095 30 L CA 0.626 55.086 54.840 -0.633 0.000 0.770 30 L CB -0.253 40.933 42.059 -1.454 0.000 0.914 30 L HN 0.141 nan 8.230 nan 0.000 0.439 31 M N -0.737 118.792 119.600 -0.117 0.000 2.175 31 M HA -0.205 4.267 4.480 -0.012 0.000 0.264 31 M C 2.632 178.986 176.300 0.089 0.000 1.063 31 M CA 1.533 56.943 55.300 0.182 0.000 1.119 31 M CB -0.245 32.483 32.600 0.213 0.000 1.377 31 M HN 0.028 nan 8.290 nan 0.000 0.415 32 K N 0.283 120.695 120.400 0.021 0.000 2.057 32 K HA -0.139 4.174 4.320 -0.012 0.000 0.206 32 K C 1.697 178.304 176.600 0.012 0.000 1.050 32 K CA 1.671 57.967 56.287 0.016 0.000 0.935 32 K CB -0.462 32.036 32.500 -0.002 0.000 0.715 32 K HN 0.578 nan 8.250 nan 0.000 0.439 33 Q N -0.316 119.475 119.800 -0.015 0.000 2.050 33 Q HA -0.093 4.240 4.340 -0.012 0.000 0.202 33 Q C 2.213 178.234 176.000 0.035 0.000 0.980 33 Q CA 1.874 57.672 55.803 -0.008 0.000 0.840 33 Q CB -0.312 28.399 28.738 -0.045 0.000 0.898 33 Q HN 0.314 nan 8.270 nan 0.000 0.424 34 L N 1.206 122.476 121.223 0.078 0.000 2.093 34 L HA -0.147 4.186 4.340 -0.012 0.000 0.208 34 L C 1.704 178.628 176.870 0.090 0.000 1.085 34 L CA 1.733 56.650 54.840 0.127 0.000 0.755 34 L CB -0.633 41.577 42.059 0.252 0.000 0.904 34 L HN 0.146 nan 8.230 nan 0.000 0.435 35 N N -0.619 118.128 118.700 0.080 0.000 2.364 35 N HA -0.177 4.555 4.740 -0.012 0.000 0.183 35 N C 1.672 177.208 175.510 0.042 0.000 1.022 35 N CA 0.969 54.054 53.050 0.059 0.000 0.883 35 N CB -0.081 38.438 38.487 0.054 0.000 0.965 35 N HN 0.291 nan 8.380 nan 0.000 0.438 36 I N 0.091 120.683 120.570 0.037 0.000 2.208 36 I HA -0.225 3.938 4.170 -0.012 0.000 0.245 36 I C 1.705 177.839 176.117 0.030 0.000 1.097 36 I CA 1.176 62.493 61.300 0.028 0.000 1.363 36 I CB -0.810 37.204 38.000 0.023 0.000 1.051 36 I HN 0.181 nan 8.210 nan 0.000 0.413 37 I N -0.699 119.893 120.570 0.036 0.000 2.852 37 I HA -0.071 4.091 4.170 -0.012 0.000 0.264 37 I C 1.038 177.176 176.117 0.034 0.000 1.179 37 I CA 0.470 61.791 61.300 0.035 0.000 1.480 37 I CB 0.107 38.131 38.000 0.040 0.000 1.111 37 I HN 0.392 nan 8.210 nan 0.000 0.441 38 Q N -0.971 118.852 119.800 0.039 0.000 2.630 38 Q HA 0.259 4.592 4.340 -0.012 0.000 0.295 38 Q C -0.899 175.123 176.000 0.038 0.000 0.944 38 Q CA -0.910 54.914 55.803 0.035 0.000 0.766 38 Q CB 0.714 29.472 28.738 0.034 0.000 1.471 38 Q HN -0.067 nan 8.270 nan 0.000 0.416 39 N N 0.062 118.781 118.700 0.033 0.000 2.438 39 N HA 0.157 4.889 4.740 -0.012 0.000 0.267 39 N C -0.641 174.893 175.510 0.039 0.000 1.222 39 N CA 0.818 53.889 53.050 0.035 0.000 0.930 39 N CB 1.314 39.819 38.487 0.030 0.000 1.083 39 N HN 0.682 nan 8.380 nan 0.000 0.476 40 A N 3.706 126.556 122.820 0.050 0.000 2.503 40 A HA 0.142 4.455 4.320 -0.012 0.000 0.263 40 A C 1.364 178.986 177.584 0.062 0.000 1.258 40 A CA -0.286 51.788 52.037 0.061 0.000 0.936 40 A CB 0.052 19.109 19.000 0.096 0.000 1.070 40 A HN 0.789 nan 8.150 nan 0.000 0.522 41 E N 0.226 120.457 120.200 0.051 0.000 2.204 41 E HA -0.161 4.182 4.350 -0.012 0.000 0.195 41 E C 2.042 178.672 176.600 0.050 0.000 0.990 41 E CA 0.982 57.410 56.400 0.047 0.000 0.821 41 E CB -0.091 29.631 29.700 0.036 0.000 0.750 41 E HN 0.670 nan 8.360 nan 0.000 0.477 42 A N 1.076 123.929 122.820 0.055 0.000 2.066 42 A HA -0.029 4.284 4.320 -0.012 0.000 0.218 42 A C 1.258 178.927 177.584 0.142 0.000 1.157 42 A CA 0.233 52.318 52.037 0.080 0.000 0.670 42 A CB -0.035 19.001 19.000 0.060 0.000 0.804 42 A HN 0.030 nan 8.150 nan 0.000 0.453 43 V N 1.709 121.676 119.914 0.088 0.000 2.493 43 V HA -0.026 4.086 4.120 -0.012 0.000 0.292 43 V C 1.349 177.548 176.094 0.175 0.000 1.016 43 V CA 0.287 62.624 62.300 0.062 0.000 1.097 43 V CB -0.156 31.677 31.823 0.016 0.000 0.947 43 V HN 0.599 nan 8.190 nan 0.000 0.479 44 H N 5.377 124.367 119.070 -0.134 0.000 2.317 44 H HA 0.227 4.776 4.556 -0.012 0.000 0.304 44 H C 0.243 175.644 175.328 0.122 0.000 1.067 44 H CA 1.555 57.564 56.048 -0.065 0.000 1.352 44 H CB -0.039 29.581 29.762 -0.237 0.000 1.398 44 H HN 0.687 nan 8.280 nan 0.000 0.510 45 F N -4.077 115.959 119.950 0.143 0.000 2.842 45 F HA 0.433 4.953 4.527 -0.012 0.000 0.319 45 F C -1.559 174.276 175.800 0.059 0.000 1.159 45 F CA -1.934 56.151 58.000 0.141 0.000 0.902 45 F CB 0.604 39.669 39.000 0.108 0.000 1.311 45 F HN -0.283 nan 8.300 nan 0.000 0.453 46 F N 1.174 121.271 119.950 0.245 0.000 2.379 46 F HA 0.661 5.180 4.527 -0.012 0.000 0.332 46 F C 0.149 176.029 175.800 0.134 0.000 1.096 46 F CA -0.651 57.417 58.000 0.113 0.000 1.105 46 F CB 1.494 40.538 39.000 0.074 0.000 1.189 46 F HN 0.651 nan 8.300 nan 0.000 0.515 47 C N 2.345 121.698 119.300 0.089 0.000 2.561 47 C HA 0.373 4.825 4.460 -0.012 0.000 0.319 47 C C -0.030 174.820 174.990 -0.234 0.000 1.198 47 C CA -1.112 57.788 59.018 -0.197 0.000 1.665 47 C CB 1.526 28.800 27.740 -0.777 0.000 2.258 47 C HN 0.696 nan 8.230 nan 0.000 0.493 48 N N 0.730 119.284 118.700 -0.244 0.000 2.801 48 N HA 0.213 4.946 4.740 -0.012 0.000 0.235 48 N C 0.183 175.565 175.510 -0.213 0.000 1.069 48 N CA -0.151 52.813 53.050 -0.143 0.000 0.946 48 N CB 0.023 38.472 38.487 -0.063 0.000 1.212 48 N HN 0.634 nan 8.380 nan 0.000 0.509 49 Y N 1.311 121.596 120.300 -0.024 0.000 2.352 49 Y HA -0.084 4.458 4.550 -0.012 0.000 0.292 49 Y C 1.695 177.595 175.900 -0.001 0.000 1.136 49 Y CA 0.876 58.942 58.100 -0.056 0.000 1.227 49 Y CB 0.229 38.667 38.460 -0.036 0.000 0.991 49 Y HN 0.451 nan 8.280 nan 0.000 0.545 50 E N -0.215 120.068 120.200 0.138 0.000 2.153 50 E HA -0.139 4.203 4.350 -0.012 0.000 0.194 50 E C 2.000 178.656 176.600 0.094 0.000 0.988 50 E CA 1.442 57.903 56.400 0.103 0.000 0.811 50 E CB -0.164 29.580 29.700 0.074 0.000 0.746 50 E HN 0.256 nan 8.360 nan 0.000 0.466 51 E N -0.285 119.963 120.200 0.080 0.000 2.474 51 E HA 0.186 4.529 4.350 -0.012 0.000 0.195 51 E C 0.090 176.804 176.600 0.189 0.000 1.039 51 E CA -0.032 56.439 56.400 0.118 0.000 0.881 51 E CB 0.660 30.409 29.700 0.081 0.000 0.970 51 E HN 0.139 nan 8.360 nan 0.000 0.486 52 S N 1.355 117.130 115.700 0.125 0.000 2.548 52 S HA 0.514 4.977 4.470 -0.012 0.000 0.277 52 S C 0.164 174.956 174.600 0.320 0.000 1.315 52 S CA -0.347 57.952 58.200 0.166 0.000 1.050 52 S CB 0.755 63.855 63.200 -0.167 0.000 0.918 52 S HN 0.244 nan 8.310 nan 0.000 0.497 53 R N 0.765 121.539 120.500 0.457 0.000 2.584 53 R HA 0.561 4.893 4.340 -0.012 0.000 0.276 53 R C 0.707 177.254 176.300 0.413 0.000 1.046 53 R CA -0.256 56.052 56.100 0.345 0.000 0.906 53 R CB 1.724 32.086 30.300 0.102 0.000 1.215 53 R HN 0.894 nan 8.270 nan 0.000 0.449 54 G N 2.567 111.534 108.800 0.279 0.000 2.629 54 G HA2 -0.448 3.505 3.960 -0.012 0.000 0.313 54 G HA3 -0.448 3.505 3.960 -0.012 0.000 0.313 54 G C 0.405 175.402 174.900 0.163 0.000 1.217 54 G CA 0.891 46.112 45.100 0.201 0.000 0.994 54 G HN 0.714 nan 8.290 nan 0.000 0.549 55 N N 0.046 118.790 118.700 0.074 0.000 2.461 55 N HA 0.248 4.980 4.740 -0.012 0.000 0.188 55 N C -0.127 175.274 175.510 -0.181 0.000 1.134 55 N CA 0.413 53.358 53.050 -0.176 0.000 0.878 55 N CB 0.119 38.282 38.487 -0.540 0.000 0.972 55 N HN 0.441 nan 8.380 nan 0.000 0.456 56 Y N 0.608 121.110 120.300 0.337 0.000 2.342 56 Y HA 0.358 4.901 4.550 -0.012 0.000 0.338 56 Y C -0.336 175.706 175.900 0.237 0.000 0.965 56 Y CA -1.191 57.076 58.100 0.279 0.000 1.159 56 Y CB 0.908 39.520 38.460 0.254 0.000 1.157 56 Y HN -0.077 nan 8.280 nan 0.000 0.486 57 L N 4.956 126.312 121.223 0.221 0.000 2.276 57 L HA 0.598 4.931 4.340 -0.012 0.000 0.286 57 L C -0.888 175.954 176.870 -0.047 0.000 1.061 57 L CA -0.425 54.377 54.840 -0.062 0.000 0.807 57 L CB 0.805 42.868 42.059 0.008 0.000 1.177 57 L HN 0.400 nan 8.230 nan 0.000 0.429 58 V N 4.869 124.698 119.914 -0.142 0.000 2.435 58 V HA 0.421 4.534 4.120 -0.012 0.000 0.290 58 V C -0.291 175.717 176.094 -0.144 0.000 1.030 58 V CA -0.741 61.480 62.300 -0.131 0.000 0.881 58 V CB 1.585 33.343 31.823 -0.109 0.000 0.983 58 V HN 0.913 nan 8.190 nan 0.000 0.445 59 D N 3.510 123.834 120.400 -0.128 0.000 2.478 59 D HA 0.221 4.854 4.640 -0.012 0.000 0.263 59 D C 1.036 177.308 176.300 -0.047 0.000 1.153 59 D CA -0.271 53.687 54.000 -0.071 0.000 1.038 59 D CB 1.502 42.184 40.800 -0.195 0.000 1.120 59 D HN 0.327 nan 8.370 nan 0.000 0.564 60 V N -2.936 116.989 119.914 0.020 0.000 3.141 60 V HA 0.021 4.134 4.120 -0.012 0.000 0.265 60 V C 0.632 176.716 176.094 -0.017 0.000 1.126 60 V CA 1.187 63.496 62.300 0.014 0.000 1.141 60 V CB -0.604 31.252 31.823 0.054 0.000 0.743 60 V HN 0.442 nan 8.190 nan 0.000 0.492 61 D N 0.859 121.236 120.400 -0.039 0.000 2.342 61 D HA 0.273 4.905 4.640 -0.012 0.000 0.221 61 D C 1.762 178.023 176.300 -0.065 0.000 1.101 61 D CA 0.898 54.868 54.000 -0.051 0.000 0.837 61 D CB 0.763 41.529 40.800 -0.058 0.000 0.938 61 D HN 0.703 nan 8.370 nan 0.000 0.508 62 G N 1.538 110.296 108.800 -0.071 0.000 2.179 62 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.260 62 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.260 62 G C 0.312 175.148 174.900 -0.107 0.000 0.977 62 G CA -0.388 44.665 45.100 -0.078 0.000 0.641 62 G HN 0.219 nan 8.290 nan 0.000 0.533 63 N N 0.361 118.984 118.700 -0.128 0.000 2.513 63 N HA 0.345 5.078 4.740 -0.012 0.000 0.268 63 N C 0.275 175.692 175.510 -0.155 0.000 1.180 63 N CA 0.155 53.116 53.050 -0.147 0.000 0.948 63 N CB 1.017 39.390 38.487 -0.191 0.000 1.083 63 N HN 0.570 nan 8.380 nan 0.000 0.455 64 R N 2.639 123.057 120.500 -0.137 0.000 2.388 64 R HA 0.382 4.715 4.340 -0.012 0.000 0.314 64 R C -1.006 175.303 176.300 0.016 0.000 0.959 64 R CA -0.432 55.593 56.100 -0.125 0.000 0.851 64 R CB 0.575 30.696 30.300 -0.298 0.000 1.168 64 R HN 0.492 nan 8.270 nan 0.000 0.472 65 M N 4.493 124.152 119.600 0.097 0.000 2.364 65 M HA 0.276 4.748 4.480 -0.012 0.000 0.334 65 M C -0.712 175.737 176.300 0.248 0.000 1.107 65 M CA -1.204 54.191 55.300 0.159 0.000 0.988 65 M CB 2.025 34.668 32.600 0.071 0.000 1.673 65 M HN 0.446 nan 8.290 nan 0.000 0.441 66 L N 3.198 124.548 121.223 0.212 0.000 2.562 66 L HA 0.077 4.410 4.340 -0.012 0.000 0.271 66 L C -0.446 176.420 176.870 -0.006 0.000 1.167 66 L CA 0.726 55.515 54.840 -0.085 0.000 0.917 66 L CB -0.077 42.020 42.059 0.064 0.000 1.187 66 L HN 0.522 nan 8.230 nan 0.000 0.482 67 D N 5.292 125.665 120.400 -0.045 0.000 2.443 67 D HA 0.192 4.824 4.640 -0.012 0.000 0.221 67 D C 0.236 176.522 176.300 -0.023 0.000 1.097 67 D CA -0.092 53.943 54.000 0.058 0.000 0.865 67 D CB 0.549 41.475 40.800 0.209 0.000 1.034 67 D HN 0.625 nan 8.370 nan 0.000 0.511 68 L N 3.633 124.828 121.223 -0.046 0.000 2.872 68 L HA 0.147 4.479 4.340 -0.012 0.000 0.245 68 L C 0.413 177.226 176.870 -0.094 0.000 1.211 68 L CA -0.215 54.537 54.840 -0.147 0.000 1.013 68 L CB -0.008 41.929 42.059 -0.203 0.000 1.326 68 L HN 0.406 nan 8.230 nan 0.000 0.525 69 Y N 0.765 120.952 120.300 -0.188 0.000 2.526 69 Y HA 0.003 4.546 4.550 -0.012 0.000 0.265 69 Y C 1.668 177.474 175.900 -0.158 0.000 1.092 69 Y CA -0.148 57.837 58.100 -0.193 0.000 1.277 69 Y CB 0.494 38.865 38.460 -0.148 0.000 1.228 69 Y HN 0.319 nan 8.280 nan 0.000 0.507 70 S N 1.573 117.222 115.700 -0.085 0.000 3.559 70 S HA -0.291 4.172 4.470 -0.012 0.000 0.369 70 S C -0.105 174.361 174.600 -0.223 0.000 0.987 70 S CA 0.806 58.912 58.200 -0.157 0.000 1.187 70 S CB -2.252 60.814 63.200 -0.223 0.000 0.914 70 S HN 0.603 nan 8.310 nan 0.000 0.480 71 Q N -0.767 118.904 119.800 -0.214 0.000 2.470 71 Q HA -0.233 4.099 4.340 -0.012 0.000 0.294 71 Q C 0.797 176.528 176.000 -0.449 0.000 1.356 71 Q CA 1.200 56.847 55.803 -0.260 0.000 0.805 71 Q CB -2.716 25.956 28.738 -0.110 0.000 1.157 71 Q HN 1.807 nan 8.270 nan 0.000 0.431 72 I N -2.892 117.152 120.570 -0.877 0.000 6.673 72 I HA -0.305 3.857 4.170 -0.012 0.000 0.126 72 I C 0.522 176.349 176.117 -0.484 0.000 1.823 72 I CA 0.992 61.743 61.300 -0.915 0.000 2.064 72 I CB -2.262 35.377 38.000 -0.601 0.000 3.515 72 I HN 0.490 nan 8.210 nan 0.000 0.178 73 S N 0.439 115.882 115.700 -0.429 0.000 3.748 73 S HA -0.187 4.275 4.470 -0.012 0.000 0.329 73 S C 1.079 175.569 174.600 -0.185 0.000 1.104 73 S CA 1.239 59.281 58.200 -0.263 0.000 0.954 73 S CB -0.939 62.136 63.200 -0.208 0.000 0.910 73 S HN 1.402 nan 8.310 nan 0.000 0.494 74 S N -0.676 114.908 115.700 -0.194 0.000 2.632 74 S HA 0.439 4.902 4.470 -0.012 0.000 0.237 74 S C 0.220 174.739 174.600 -0.134 0.000 1.037 74 S CA -0.436 57.682 58.200 -0.137 0.000 1.009 74 S CB 0.355 63.477 63.200 -0.129 0.000 0.974 74 S HN 0.454 nan 8.310 nan 0.000 0.544 75 I N 4.331 124.796 120.570 -0.175 0.000 2.306 75 I HA 0.357 4.519 4.170 -0.012 0.000 0.288 75 I C -1.645 174.352 176.117 -0.199 0.000 1.036 75 I CA -2.245 58.935 61.300 -0.201 0.000 1.221 75 I CB 1.118 38.923 38.000 -0.324 0.000 1.385 75 I HN 0.074 nan 8.210 nan 0.000 0.472 76 P HA -0.011 nan 4.420 nan 0.000 0.214 76 P C 0.940 178.155 177.300 -0.142 0.000 1.162 76 P CA 1.312 64.321 63.100 -0.152 0.000 0.871 76 P CB 0.550 32.171 31.700 -0.131 0.000 0.783 77 I N -4.967 115.528 120.570 -0.124 0.000 3.424 77 I HA 0.658 4.820 4.170 -0.012 0.000 0.339 77 I C 0.195 176.319 176.117 0.012 0.000 1.549 77 I CA -0.627 60.632 61.300 -0.069 0.000 1.049 77 I CB 0.256 38.169 38.000 -0.145 0.000 1.439 77 I HN 0.038 nan 8.210 nan 0.000 0.500 78 G N 1.213 109.944 108.800 -0.116 0.000 2.795 78 G HA2 -0.241 3.711 3.960 -0.012 0.000 0.664 78 G HA3 -0.241 3.711 3.960 -0.012 0.000 0.664 78 G C -0.827 173.986 174.900 -0.146 0.000 1.381 78 G CA -0.762 44.237 45.100 -0.168 0.000 0.853 78 G HN 0.399 nan 8.290 nan 0.000 0.545 79 Y N 0.530 120.903 120.300 0.122 0.000 2.336 79 Y HA 0.378 4.921 4.550 -0.013 0.000 0.331 79 Y C 1.815 177.794 175.900 0.132 0.000 1.211 79 Y CA 0.908 59.092 58.100 0.141 0.000 1.346 79 Y CB 1.233 39.808 38.460 0.192 0.000 1.271 79 Y HN 1.129 nan 8.280 nan 0.000 0.538 80 S N 0.879 116.750 115.700 0.285 0.000 3.559 80 S HA -0.265 4.198 4.470 -0.012 0.000 0.369 80 S C -0.223 174.458 174.600 0.135 0.000 0.987 80 S CA 0.387 58.697 58.200 0.182 0.000 1.187 80 S CB -1.860 61.438 63.200 0.163 0.000 0.914 80 S HN 0.705 nan 8.310 nan 0.000 0.480 81 H N 1.826 120.938 119.070 0.071 0.000 3.004 81 H HA 0.094 4.642 4.556 -0.012 0.000 0.316 81 H C -1.520 173.830 175.328 0.037 0.000 1.014 81 H CA -1.178 54.897 56.048 0.045 0.000 1.454 81 H CB 0.829 30.605 29.762 0.023 0.000 1.472 81 H HN 0.061 nan 8.280 nan 0.000 0.571 82 P HA -0.155 nan 4.420 nan 0.000 0.216 82 P C 1.111 178.495 177.300 0.140 0.000 1.150 82 P CA 1.970 65.072 63.100 0.004 0.000 0.843 82 P CB 0.099 31.741 31.700 -0.095 0.000 0.787 83 A N -0.809 122.221 122.820 0.349 0.000 1.969 83 A HA -0.123 4.189 4.320 -0.012 0.000 0.218 83 A C 2.179 179.851 177.584 0.148 0.000 1.169 83 A CA 1.245 53.420 52.037 0.230 0.000 0.635 83 A CB -1.463 17.659 19.000 0.204 0.000 0.810 83 A HN 0.134 nan 8.150 nan 0.000 0.445 84 L N -0.764 120.563 121.223 0.172 0.000 2.131 84 L HA -0.094 4.239 4.340 -0.012 0.000 0.206 84 L C 2.451 179.376 176.870 0.092 0.000 1.087 84 L CA 0.618 55.522 54.840 0.106 0.000 0.767 84 L CB -0.615 41.501 42.059 0.096 0.000 0.917 84 L HN 0.209 nan 8.230 nan 0.000 0.441 85 V N 0.947 120.915 119.914 0.090 0.000 2.287 85 V HA -0.357 3.755 4.120 -0.012 0.000 0.248 85 V C 3.171 179.293 176.094 0.045 0.000 1.053 85 V CA 2.620 64.952 62.300 0.053 0.000 1.027 85 V CB -1.045 30.805 31.823 0.044 0.000 0.646 85 V HN 0.572 nan 8.190 nan 0.000 0.447 86 K N -0.310 120.125 120.400 0.057 0.000 2.097 86 K HA -0.099 4.214 4.320 -0.012 0.000 0.206 86 K C 2.025 178.660 176.600 0.059 0.000 1.049 86 K CA 1.831 58.148 56.287 0.050 0.000 0.933 86 K CB -0.905 31.625 32.500 0.050 0.000 0.717 86 K HN 0.514 nan 8.250 nan 0.000 0.442 87 L N 0.444 121.713 121.223 0.077 0.000 2.042 87 L HA -0.179 4.154 4.340 -0.012 0.000 0.210 87 L C 2.565 179.523 176.870 0.146 0.000 1.076 87 L CA 1.214 56.118 54.840 0.106 0.000 0.749 87 L CB -0.464 41.670 42.059 0.125 0.000 0.893 87 L HN 0.226 nan 8.230 nan 0.000 0.432 88 V N -0.753 119.222 119.914 0.102 0.000 2.626 88 V HA -0.245 3.868 4.120 -0.012 0.000 0.252 88 V C 2.253 178.350 176.094 0.006 0.000 1.067 88 V CA 1.387 63.696 62.300 0.014 0.000 1.081 88 V CB -0.451 31.280 31.823 -0.154 0.000 0.686 88 V HN 0.504 nan 8.190 nan 0.000 0.468 89 Q N -0.718 119.095 119.800 0.021 0.000 2.378 89 Q HA -0.036 4.296 4.340 -0.012 0.000 0.205 89 Q C 0.504 176.525 176.000 0.034 0.000 0.954 89 Q CA 0.307 56.120 55.803 0.017 0.000 0.901 89 Q CB 0.072 28.820 28.738 0.015 0.000 0.981 89 Q HN 0.540 nan 8.270 nan 0.000 0.483 90 Q N 0.769 120.603 119.800 0.055 0.000 2.286 90 Q HA 0.042 4.375 4.340 -0.012 0.000 0.267 90 Q C -1.805 174.231 176.000 0.061 0.000 1.028 90 Q CA -1.554 54.281 55.803 0.054 0.000 0.901 90 Q CB 0.519 29.292 28.738 0.059 0.000 1.183 90 Q HN 0.051 nan 8.270 nan 0.000 0.392 91 P HA -0.178 nan 4.420 nan 0.000 0.219 91 P C 0.537 177.866 177.300 0.049 0.000 1.146 91 P CA 1.275 64.402 63.100 0.044 0.000 0.808 91 P CB 0.448 32.166 31.700 0.030 0.000 0.779 92 Q N -1.158 118.668 119.800 0.045 0.000 2.369 92 Q HA -0.052 4.281 4.340 -0.012 0.000 0.206 92 Q C 1.330 177.357 176.000 0.044 0.000 0.963 92 Q CA 0.943 56.768 55.803 0.037 0.000 0.894 92 Q CB -0.779 27.974 28.738 0.026 0.000 0.965 92 Q HN 0.280 nan 8.270 nan 0.000 0.475 93 N N -0.614 118.132 118.700 0.076 0.000 2.336 93 N HA 0.031 4.764 4.740 -0.012 0.000 0.189 93 N C 1.112 176.733 175.510 0.185 0.000 1.113 93 N CA 0.134 53.244 53.050 0.099 0.000 0.858 93 N CB 0.374 38.960 38.487 0.164 0.000 0.970 93 N HN 0.066 nan 8.380 nan 0.000 0.471 94 V N 0.343 120.357 119.914 0.167 0.000 2.287 94 V HA -0.232 3.880 4.120 -0.012 0.000 0.248 94 V C 2.451 178.637 176.094 0.153 0.000 1.053 94 V CA 1.933 64.347 62.300 0.190 0.000 1.027 94 V CB -0.690 31.194 31.823 0.100 0.000 0.646 94 V HN 0.351 nan 8.190 nan 0.000 0.447 95 S N -0.638 115.104 115.700 0.070 0.000 2.370 95 S HA -0.252 4.210 4.470 -0.012 0.000 0.226 95 S C 2.064 176.657 174.600 -0.012 0.000 1.033 95 S CA 2.392 60.610 58.200 0.030 0.000 1.011 95 S CB -0.461 62.745 63.200 0.011 0.000 0.852 95 S HN 0.705 nan 8.310 nan 0.000 0.457 96 T N 1.012 115.518 114.554 -0.080 0.000 2.759 96 T HA -0.058 4.284 4.350 -0.012 0.000 0.269 96 T C 1.223 175.745 174.700 -0.296 0.000 1.042 96 T CA 1.685 63.646 62.100 -0.232 0.000 1.140 96 T CB -0.477 68.162 68.868 -0.382 0.000 0.864 96 T HN 0.542 nan 8.240 nan 0.000 0.455 97 F N 0.704 120.635 119.950 -0.030 0.000 2.456 97 F HA 0.247 4.766 4.527 -0.012 0.000 0.298 97 F C 1.951 177.721 175.800 -0.051 0.000 1.104 97 F CA 0.303 58.277 58.000 -0.044 0.000 1.435 97 F CB -0.205 38.775 39.000 -0.033 0.000 1.078 97 F HN 0.213 nan 8.300 nan 0.000 0.546 98 I N -3.923 116.715 120.570 0.113 0.000 4.139 98 I HA 0.296 4.459 4.170 -0.012 0.000 0.335 98 I C -0.305 175.825 176.117 0.021 0.000 1.327 98 I CA 0.076 61.412 61.300 0.060 0.000 1.112 98 I CB 0.158 38.197 38.000 0.064 0.000 1.058 98 I HN -0.178 nan 8.210 nan 0.000 0.396 99 N N 3.350 122.051 118.700 0.001 0.000 2.851 99 N HA 0.284 5.017 4.740 -0.012 0.000 0.248 99 N C -1.006 174.486 175.510 -0.030 0.000 1.221 99 N CA -0.218 52.830 53.050 -0.004 0.000 0.847 99 N CB 1.245 39.732 38.487 -0.001 0.000 1.150 99 N HN 0.283 nan 8.380 nan 0.000 0.507 100 R N 1.998 122.474 120.500 -0.039 0.000 2.248 100 R HA 0.303 4.635 4.340 -0.012 0.000 0.328 100 R C -2.239 174.073 176.300 0.021 0.000 1.067 100 R CA -0.922 55.128 56.100 -0.084 0.000 0.924 100 R CB 0.433 30.590 30.300 -0.238 0.000 1.013 100 R HN 0.156 nan 8.270 nan 0.000 0.454 101 P HA 0.185 nan 4.420 nan 0.000 0.281 101 P C -1.312 176.065 177.300 0.129 0.000 1.249 101 P CA -0.605 62.517 63.100 0.037 0.000 0.810 101 P CB 1.443 33.107 31.700 -0.060 0.000 1.008 102 A N 2.773 125.654 122.820 0.103 0.000 2.797 102 A HA 0.116 4.429 4.320 -0.012 0.000 0.296 102 A C 1.389 178.940 177.584 -0.055 0.000 1.580 102 A CA -0.236 51.832 52.037 0.051 0.000 1.277 102 A CB -1.322 17.703 19.000 0.042 0.000 1.101 102 A HN 0.648 nan 8.150 nan 0.000 0.562 103 L N 2.237 123.385 121.223 -0.125 0.000 2.127 103 L HA -0.185 4.148 4.340 -0.012 0.000 0.211 103 L C 2.648 179.347 176.870 -0.285 0.000 1.089 103 L CA 1.469 56.131 54.840 -0.297 0.000 0.757 103 L CB -0.245 41.597 42.059 -0.361 0.000 0.899 103 L HN 0.769 nan 8.230 nan 0.000 0.434 104 G N 0.371 109.020 108.800 -0.252 0.000 2.471 104 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.219 104 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.219 104 G C 1.438 176.384 174.900 0.076 0.000 1.125 104 G CA 1.028 46.037 45.100 -0.151 0.000 0.775 104 G HN 0.615 nan 8.290 nan 0.000 0.548 105 I N -4.204 116.414 120.570 0.080 0.000 4.124 105 I HA 0.454 4.617 4.170 -0.012 0.000 0.311 105 I C 0.616 176.752 176.117 0.030 0.000 1.259 105 I CA 0.148 61.514 61.300 0.110 0.000 1.315 105 I CB 0.518 38.636 38.000 0.196 0.000 1.223 105 I HN -0.132 nan 8.210 nan 0.000 0.441 106 L N 4.300 125.512 121.223 -0.019 0.000 2.625 106 L HA 0.509 4.842 4.340 -0.012 0.000 0.255 106 L C -2.527 174.284 176.870 -0.099 0.000 1.493 106 L CA -1.469 53.351 54.840 -0.033 0.000 0.796 106 L CB 0.758 42.817 42.059 -0.001 0.000 1.064 106 L HN 0.008 nan 8.230 nan 0.000 0.516 107 P HA 0.225 nan 4.420 nan 0.000 0.272 107 P C -2.459 174.764 177.300 -0.129 0.000 1.223 107 P CA -0.902 62.024 63.100 -0.290 0.000 0.784 107 P CB -0.104 31.362 31.700 -0.390 0.000 0.923 108 P HA 0.134 nan 4.420 nan 0.000 0.274 108 P C 0.903 178.234 177.300 0.053 0.000 1.237 108 P CA -0.230 62.865 63.100 -0.009 0.000 0.793 108 P CB 1.106 32.806 31.700 0.001 0.000 0.977 109 E N 2.046 122.269 120.200 0.039 0.000 2.114 109 E HA -0.263 4.080 4.350 -0.012 0.000 0.199 109 E C 1.282 177.921 176.600 0.065 0.000 1.008 109 E CA 1.906 58.333 56.400 0.045 0.000 0.810 109 E CB -0.270 29.445 29.700 0.026 0.000 0.739 109 E HN 0.652 nan 8.360 nan 0.000 0.456 110 N N -0.889 117.850 118.700 0.066 0.000 2.370 110 N HA -0.076 4.657 4.740 -0.012 0.000 0.198 110 N C 1.459 177.020 175.510 0.085 0.000 1.156 110 N CA -0.178 52.903 53.050 0.052 0.000 0.839 110 N CB -0.106 38.395 38.487 0.022 0.000 0.989 110 N HN 0.076 nan 8.380 nan 0.000 0.468 111 F N 1.531 121.460 119.950 -0.034 0.000 2.134 111 F HA -0.116 4.404 4.527 -0.011 0.000 0.299 111 F C 1.841 177.618 175.800 -0.039 0.000 1.097 111 F CA 1.108 59.085 58.000 -0.040 0.000 1.264 111 F CB -0.241 38.737 39.000 -0.036 0.000 1.001 111 F HN -0.083 nan 8.300 nan 0.000 0.479 112 V N 0.275 120.138 119.914 -0.084 0.000 2.379 112 V HA -0.176 3.937 4.120 -0.012 0.000 0.245 112 V C 2.711 178.707 176.094 -0.163 0.000 1.044 112 V CA 2.143 64.331 62.300 -0.188 0.000 1.036 112 V CB -1.697 30.091 31.823 -0.058 0.000 0.664 112 V HN 0.453 nan 8.190 nan 0.000 0.453 113 E N 0.794 120.940 120.200 -0.090 0.000 2.077 113 E HA -0.320 4.023 4.350 -0.012 0.000 0.193 113 E C 2.093 178.635 176.600 -0.097 0.000 0.989 113 E CA 1.838 58.192 56.400 -0.076 0.000 0.800 113 E CB -0.525 29.151 29.700 -0.041 0.000 0.746 113 E HN 0.565 nan 8.360 nan 0.000 0.452 114 K N -0.074 120.261 120.400 -0.109 0.000 2.148 114 K HA 0.125 4.438 4.320 -0.012 0.000 0.204 114 K C 2.029 178.535 176.600 -0.157 0.000 1.050 114 K CA 0.847 57.068 56.287 -0.110 0.000 0.942 114 K CB -0.397 32.056 32.500 -0.080 0.000 0.724 114 K HN 0.425 nan 8.250 nan 0.000 0.446 115 L N 0.052 121.124 121.223 -0.253 0.000 2.093 115 L HA -0.123 4.210 4.340 -0.012 0.000 0.208 115 L C 2.385 179.154 176.870 -0.167 0.000 1.085 115 L CA 1.226 55.906 54.840 -0.267 0.000 0.755 115 L CB -0.280 41.526 42.059 -0.423 0.000 0.904 115 L HN 0.164 nan 8.230 nan 0.000 0.435 116 R N 0.071 120.486 120.500 -0.143 0.000 2.120 116 R HA -0.152 4.180 4.340 -0.012 0.000 0.234 116 R C 1.967 178.213 176.300 -0.090 0.000 1.123 116 R CA 1.242 57.282 56.100 -0.101 0.000 0.975 116 R CB -0.187 30.062 30.300 -0.084 0.000 0.866 116 R HN 0.508 nan 8.270 nan 0.000 0.446 117 E N -0.009 120.136 120.200 -0.090 0.000 2.285 117 E HA -0.076 4.267 4.350 -0.012 0.000 0.194 117 E C 1.514 178.061 176.600 -0.088 0.000 0.997 117 E CA 1.147 57.499 56.400 -0.080 0.000 0.845 117 E CB 0.283 29.942 29.700 -0.067 0.000 0.782 117 E HN 0.317 nan 8.360 nan 0.000 0.491 118 S N 0.246 115.890 115.700 -0.094 0.000 3.064 118 S HA 0.104 4.566 4.470 -0.012 0.000 0.170 118 S C 1.779 176.323 174.600 -0.093 0.000 0.713 118 S CA -0.452 57.694 58.200 -0.091 0.000 0.891 118 S CB -0.535 62.620 63.200 -0.076 0.000 0.772 118 S HN 0.043 nan 8.310 nan 0.000 0.701 119 L N 1.342 122.523 121.223 -0.070 0.000 2.083 119 L HA 0.063 4.396 4.340 -0.012 0.000 0.209 119 L C 2.555 179.502 176.870 0.127 0.000 1.083 119 L CA 1.005 55.852 54.840 0.011 0.000 0.752 119 L CB -0.691 41.321 42.059 -0.079 0.000 0.899 119 L HN 0.386 nan 8.230 nan 0.000 0.433 120 L N -0.643 120.598 121.223 0.031 0.000 2.201 120 L HA -0.129 4.204 4.340 -0.012 0.000 0.212 120 L C 2.718 179.572 176.870 -0.026 0.000 1.105 120 L CA 1.135 56.004 54.840 0.049 0.000 0.775 120 L CB -0.572 41.474 42.059 -0.021 0.000 0.913 120 L HN 0.375 nan 8.230 nan 0.000 0.440 121 S N -0.138 115.512 115.700 -0.083 0.000 2.481 121 S HA -0.061 4.402 4.470 -0.012 0.000 0.231 121 S C 1.259 175.733 174.600 -0.211 0.000 0.996 121 S CA 0.711 58.830 58.200 -0.135 0.000 0.942 121 S CB -0.266 62.848 63.200 -0.143 0.000 0.768 121 S HN 0.315 nan 8.310 nan 0.000 0.520 122 V N -1.741 118.027 119.914 -0.244 0.000 2.915 122 V HA 0.774 4.886 4.120 -0.012 0.000 0.364 122 V C 0.426 176.399 176.094 -0.201 0.000 1.354 122 V CA -0.784 61.291 62.300 -0.375 0.000 1.213 122 V CB -0.799 30.451 31.823 -0.956 0.000 1.268 122 V HN 0.506 nan 8.190 nan 0.000 0.557 123 A N 2.132 124.796 122.820 -0.260 0.000 2.511 123 A HA 0.634 4.947 4.320 -0.012 0.000 0.242 123 A C -1.825 175.477 177.584 -0.471 0.000 1.069 123 A CA -0.641 51.043 52.037 -0.588 0.000 0.763 123 A CB -0.376 18.482 19.000 -0.236 0.000 1.001 123 A HN 0.531 nan 8.150 nan 0.000 0.498 124 P HA 0.154 nan 4.420 nan 0.000 0.272 124 P C -0.422 176.750 177.300 -0.213 0.000 1.230 124 P CA -0.326 62.558 63.100 -0.360 0.000 0.788 124 P CB 0.408 31.757 31.700 -0.584 0.000 0.949 125 K N 0.815 121.166 120.400 -0.082 0.000 2.448 125 K HA 0.251 4.563 4.320 -0.012 0.000 0.278 125 K C 1.248 177.811 176.600 -0.062 0.000 1.009 125 K CA 0.945 57.200 56.287 -0.053 0.000 0.995 125 K CB -0.447 32.053 32.500 -0.001 0.000 0.917 125 K HN 0.846 nan 8.250 nan 0.000 0.481 126 G N 2.484 111.258 108.800 -0.044 0.000 2.184 126 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.264 126 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.264 126 G C 0.032 174.913 174.900 -0.033 0.000 0.975 126 G CA 0.161 45.246 45.100 -0.025 0.000 0.642 126 G HN 0.545 nan 8.290 nan 0.000 0.536 127 M N 1.705 121.267 119.600 -0.063 0.000 2.027 127 M HA 0.362 4.835 4.480 -0.012 0.000 0.329 127 M C 1.336 177.623 176.300 -0.021 0.000 0.971 127 M CA 0.198 55.471 55.300 -0.044 0.000 0.933 127 M CB 1.688 34.255 32.600 -0.054 0.000 1.392 127 M HN 0.313 nan 8.290 nan 0.000 0.394 128 S N 0.860 116.539 115.700 -0.035 0.000 2.501 128 S HA 0.126 4.589 4.470 -0.012 0.000 0.220 128 S C 0.623 175.179 174.600 -0.073 0.000 0.997 128 S CA 0.007 58.186 58.200 -0.035 0.000 0.919 128 S CB 0.262 63.443 63.200 -0.032 0.000 0.778 128 S HN 0.617 nan 8.310 nan 0.000 0.523 129 Q N 0.807 120.491 119.800 -0.192 0.000 2.214 129 Q HA 0.693 5.025 4.340 -0.012 0.000 0.251 129 Q C -1.147 174.637 176.000 -0.360 0.000 0.936 129 Q CA -0.588 54.980 55.803 -0.393 0.000 0.894 129 Q CB 1.898 30.111 28.738 -0.874 0.000 1.252 129 Q HN 0.408 nan 8.270 nan 0.000 0.448 130 L N 1.870 122.916 121.223 -0.295 0.000 2.493 130 L HA 0.557 4.889 4.340 -0.012 0.000 0.265 130 L C -1.775 174.935 176.870 -0.267 0.000 0.954 130 L CA -0.152 54.496 54.840 -0.319 0.000 0.844 130 L CB 1.774 43.615 42.059 -0.365 0.000 1.302 130 L HN 0.618 nan 8.230 nan 0.000 0.405 131 I N 3.065 123.371 120.570 -0.440 0.000 2.545 131 I HA 0.535 4.698 4.170 -0.012 0.000 0.292 131 I C -0.120 175.725 176.117 -0.453 0.000 1.040 131 I CA -0.567 60.468 61.300 -0.441 0.000 1.068 131 I CB 2.557 40.201 38.000 -0.594 0.000 1.251 131 I HN 0.738 nan 8.210 nan 0.000 0.424 132 T N 3.876 118.301 114.554 -0.215 0.000 2.928 132 T HA 0.730 5.072 4.350 -0.012 0.000 0.284 132 T C -0.286 174.341 174.700 -0.122 0.000 1.008 132 T CA -0.747 61.275 62.100 -0.130 0.000 1.057 132 T CB 1.732 70.614 68.868 0.023 0.000 1.018 132 T HN 0.320 nan 8.240 nan 0.000 0.493 133 M N 0.499 120.036 119.600 -0.106 0.000 2.622 133 M HA 0.567 5.040 4.480 -0.012 0.000 0.276 133 M C 0.681 176.962 176.300 -0.031 0.000 1.265 133 M CA -0.982 54.282 55.300 -0.059 0.000 0.850 133 M CB 1.617 34.180 32.600 -0.062 0.000 1.720 133 M HN 0.824 nan 8.290 nan 0.000 0.465 134 A N 0.180 123.002 122.820 0.004 0.000 2.147 134 A HA 0.320 4.633 4.320 -0.012 0.000 0.211 134 A C 0.680 178.268 177.584 0.006 0.000 1.160 134 A CA 0.808 52.857 52.037 0.019 0.000 0.781 134 A CB -0.090 18.946 19.000 0.060 0.000 0.842 134 A HN 0.938 nan 8.150 nan 0.000 0.475 135 C N -5.429 113.865 119.300 -0.011 0.000 3.316 135 C HA 0.771 5.224 4.460 -0.012 0.000 0.360 135 C C 1.717 176.683 174.990 -0.040 0.000 1.560 135 C CA 0.026 59.037 59.018 -0.013 0.000 1.229 135 C CB 1.008 28.748 27.740 0.001 0.000 1.823 135 C HN 0.400 nan 8.230 nan 0.000 0.440 136 G N 0.914 109.702 108.800 -0.021 0.000 2.402 136 G HA2 0.001 3.954 3.960 -0.012 0.000 0.216 136 G HA3 0.001 3.954 3.960 -0.012 0.000 0.216 136 G C 1.475 176.337 174.900 -0.063 0.000 1.162 136 G CA 1.381 46.462 45.100 -0.031 0.000 0.777 136 G HN 0.861 nan 8.290 nan 0.000 0.539 137 S N 0.119 115.795 115.700 -0.040 0.000 2.356 137 S HA -0.208 4.255 4.470 -0.012 0.000 0.223 137 S C 2.600 177.138 174.600 -0.103 0.000 1.032 137 S CA 1.619 59.780 58.200 -0.065 0.000 1.005 137 S CB -0.586 62.598 63.200 -0.028 0.000 0.867 137 S HN 0.786 nan 8.310 nan 0.000 0.449 138 C N 1.023 120.282 119.300 -0.068 0.000 2.448 138 C HA 0.143 4.595 4.460 -0.012 0.000 0.280 138 C C 2.651 177.582 174.990 -0.099 0.000 1.398 138 C CA 0.072 59.052 59.018 -0.064 0.000 1.774 138 C CB -1.515 26.217 27.740 -0.014 0.000 1.888 138 C HN 0.381 nan 8.230 nan 0.000 0.519 139 S N 2.390 118.016 115.700 -0.122 0.000 2.356 139 S HA -0.140 4.323 4.470 -0.012 0.000 0.223 139 S C 1.779 176.149 174.600 -0.383 0.000 1.032 139 S CA 1.814 59.934 58.200 -0.133 0.000 1.005 139 S CB -0.431 62.661 63.200 -0.179 0.000 0.867 139 S HN 0.688 nan 8.310 nan 0.000 0.449 140 N N 1.153 119.586 118.700 -0.446 0.000 2.188 140 N HA -0.029 4.703 4.740 -0.012 0.000 0.184 140 N C 1.693 176.512 175.510 -1.151 0.000 1.018 140 N CA 0.770 53.343 53.050 -0.795 0.000 0.858 140 N CB -0.351 37.730 38.487 -0.678 0.000 0.989 140 N HN 0.397 nan 8.380 nan 0.000 0.426 141 E N 1.022 120.831 120.200 -0.653 0.000 2.058 141 E HA -0.099 4.244 4.350 -0.012 0.000 0.194 141 E C 1.348 177.790 176.600 -0.263 0.000 0.997 141 E CA 0.782 56.962 56.400 -0.366 0.000 0.801 141 E CB -0.307 29.335 29.700 -0.095 0.000 0.746 141 E HN 0.416 nan 8.360 nan 0.000 0.450 142 N N 0.456 118.999 118.700 -0.261 0.000 2.331 142 N HA -0.051 4.681 4.740 -0.012 0.000 0.180 142 N C 1.731 176.938 175.510 -0.506 0.000 1.019 142 N CA 0.839 53.785 53.050 -0.173 0.000 0.881 142 N CB 0.052 38.585 38.487 0.076 0.000 0.972 142 N HN 0.084 nan 8.380 nan 0.000 0.435 143 A N 0.899 123.135 122.820 -0.973 0.000 1.898 143 A HA -0.044 4.268 4.320 -0.012 0.000 0.216 143 A C 1.999 179.292 177.584 -0.485 0.000 1.181 143 A CA 0.815 52.194 52.037 -1.098 0.000 0.620 143 A CB -0.899 17.460 19.000 -1.067 0.000 0.819 143 A HN 0.236 nan 8.150 nan 0.000 0.442 144 F N 0.269 119.946 119.950 -0.455 0.000 2.095 144 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 144 F C 2.510 178.014 175.800 -0.493 0.000 1.104 144 F CA 1.321 59.011 58.000 -0.517 0.000 1.232 144 F CB -0.160 38.664 39.000 -0.294 0.000 0.987 144 F HN 0.165 nan 8.300 nan 0.000 0.475 145 K N -0.103 120.343 120.400 0.077 0.000 2.097 145 K HA -0.110 4.203 4.320 -0.012 0.000 0.205 145 K C 1.896 178.600 176.600 0.173 0.000 1.050 145 K CA 1.735 58.166 56.287 0.239 0.000 0.938 145 K CB -0.573 32.058 32.500 0.218 0.000 0.718 145 K HN 0.186 nan 8.250 nan 0.000 0.442 146 T N 1.976 116.561 114.554 0.052 0.000 2.720 146 T HA -0.112 4.231 4.350 -0.012 0.000 0.268 146 T C 1.947 176.792 174.700 0.241 0.000 1.037 146 T CA 1.138 63.309 62.100 0.118 0.000 1.144 146 T CB -0.157 68.698 68.868 -0.021 0.000 0.864 146 T HN 0.141 nan 8.240 nan 0.000 0.444 147 I N -0.085 120.549 120.570 0.106 0.000 2.252 147 I HA -0.085 4.078 4.170 -0.012 0.000 0.245 147 I C 1.956 178.294 176.117 0.368 0.000 1.102 147 I CA 1.348 62.793 61.300 0.241 0.000 1.385 147 I CB -0.348 37.604 38.000 -0.081 0.000 1.064 147 I HN 0.225 nan 8.210 nan 0.000 0.414 148 F N 0.227 120.352 119.950 0.291 0.000 2.134 148 F HA -0.246 4.273 4.527 -0.013 0.000 0.299 148 F C 2.585 178.570 175.800 0.308 0.000 1.097 148 F CA 1.061 59.223 58.000 0.269 0.000 1.264 148 F CB -0.376 38.708 39.000 0.140 0.000 1.001 148 F HN -0.034 nan 8.300 nan 0.000 0.479 149 M N -1.125 118.747 119.600 0.455 0.000 2.086 149 M HA -0.244 4.228 4.480 -0.012 0.000 0.261 149 M C 2.086 178.585 176.300 0.332 0.000 1.067 149 M CA 1.924 57.434 55.300 0.350 0.000 1.116 149 M CB -0.695 32.086 32.600 0.302 0.000 1.348 149 M HN 0.407 nan 8.290 nan 0.000 0.407 150 W N 0.042 121.435 121.300 0.154 0.000 2.342 150 W HA -0.270 4.382 4.660 -0.013 0.000 0.297 150 W C 2.093 178.629 176.519 0.027 0.000 1.213 150 W CA 1.580 58.924 57.345 -0.002 0.000 1.251 150 W CB -0.611 28.732 29.460 -0.196 0.000 1.136 150 W HN 0.201 nan 8.180 nan 0.000 0.526 151 Y N 0.860 121.151 120.300 -0.014 0.000 2.184 151 Y HA -0.159 4.383 4.550 -0.013 0.000 0.290 151 Y C 2.641 178.466 175.900 -0.124 0.000 1.129 151 Y CA 2.015 59.948 58.100 -0.278 0.000 1.144 151 Y CB -0.409 38.089 38.460 0.063 0.000 0.995 151 Y HN -0.293 nan 8.280 nan 0.000 0.513 152 R N -0.306 120.371 120.500 0.294 0.000 2.115 152 R HA -0.135 4.197 4.340 -0.012 0.000 0.230 152 R C 2.629 178.958 176.300 0.048 0.000 1.111 152 R CA 1.230 57.467 56.100 0.229 0.000 0.976 152 R CB -1.204 29.233 30.300 0.228 0.000 0.870 152 R HN 0.356 nan 8.270 nan 0.000 0.445 153 S N 1.190 116.880 115.700 -0.016 0.000 2.383 153 S HA -0.154 4.309 4.470 -0.012 0.000 0.227 153 S C 1.835 176.316 174.600 -0.197 0.000 1.026 153 S CA 1.619 59.774 58.200 -0.076 0.000 0.981 153 S CB 0.015 63.190 63.200 -0.042 0.000 0.818 153 S HN 0.492 nan 8.310 nan 0.000 0.472 154 K N 0.362 120.529 120.400 -0.389 0.000 2.217 154 K HA 0.033 4.346 4.320 -0.012 0.000 0.202 154 K C 1.811 178.221 176.600 -0.316 0.000 1.051 154 K CA 1.372 57.392 56.287 -0.446 0.000 0.952 154 K CB -0.277 31.763 32.500 -0.768 0.000 0.736 154 K HN 0.437 nan 8.250 nan 0.000 0.453 155 E N 1.005 121.055 120.200 -0.249 0.000 2.107 155 E HA -0.141 4.202 4.350 -0.012 0.000 0.191 155 E C 2.090 178.651 176.600 -0.065 0.000 0.982 155 E CA 1.235 57.563 56.400 -0.119 0.000 0.809 155 E CB 0.084 29.787 29.700 0.006 0.000 0.756 155 E HN 0.504 nan 8.360 nan 0.000 0.459 156 R N 0.348 120.817 120.500 -0.052 0.000 2.246 156 R HA 0.167 4.500 4.340 -0.012 0.000 0.199 156 R C 1.084 177.344 176.300 -0.067 0.000 0.984 156 R CA 0.688 56.765 56.100 -0.038 0.000 1.015 156 R CB 0.038 30.332 30.300 -0.010 0.000 0.930 156 R HN 0.093 nan 8.270 nan 0.000 0.475 157 G N -0.023 108.722 108.800 -0.092 0.000 2.601 157 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.252 157 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.252 157 G C -0.028 174.818 174.900 -0.090 0.000 1.294 157 G CA 0.200 45.245 45.100 -0.092 0.000 0.912 157 G HN 0.640 nan 8.290 nan 0.000 0.574 158 Q N -0.706 119.047 119.800 -0.079 0.000 2.938 158 Q HA 0.657 4.990 4.340 -0.012 0.000 0.343 158 Q C 0.914 176.861 176.000 -0.088 0.000 1.185 158 Q CA 1.400 57.155 55.803 -0.080 0.000 0.939 158 Q CB -0.453 28.250 28.738 -0.060 0.000 1.480 158 Q HN 2.334 nan 8.270 nan 0.000 0.442 159 S N -1.270 114.365 115.700 -0.107 0.000 2.715 159 S HA 0.919 5.382 4.470 -0.012 0.000 0.307 159 S C 0.131 174.625 174.600 -0.177 0.000 1.119 159 S CA -0.176 57.959 58.200 -0.108 0.000 0.937 159 S CB 1.743 64.899 63.200 -0.073 0.000 1.150 159 S HN 1.161 nan 8.310 nan 0.000 0.521 160 A N 0.613 123.340 122.820 -0.155 0.000 2.287 160 A HA 0.655 4.968 4.320 -0.012 0.000 0.273 160 A C -0.224 177.254 177.584 -0.177 0.000 1.091 160 A CA -0.791 51.113 52.037 -0.222 0.000 0.817 160 A CB -0.393 18.548 19.000 -0.098 0.000 1.069 160 A HN 0.730 nan 8.150 nan 0.000 0.492 161 F N 1.316 121.270 119.950 0.006 0.000 2.572 161 F HA 0.205 4.724 4.527 -0.014 0.000 0.370 161 F C 1.623 177.423 175.800 0.000 0.000 1.103 161 F CA 0.650 58.652 58.000 0.004 0.000 1.286 161 F CB 0.590 39.595 39.000 0.007 0.000 1.105 161 F HN 0.641 nan 8.300 nan 0.000 0.583 162 S N 2.068 117.879 115.700 0.186 0.000 2.614 162 S HA 0.397 4.859 4.470 -0.012 0.000 0.265 162 S C 1.037 175.688 174.600 0.086 0.000 1.303 162 S CA -0.443 57.815 58.200 0.097 0.000 1.000 162 S CB 1.584 64.822 63.200 0.063 0.000 0.935 162 S HN 0.775 nan 8.310 nan 0.000 0.551 163 K N 0.897 121.329 120.400 0.053 0.000 2.057 163 K HA -0.101 4.211 4.320 -0.012 0.000 0.207 163 K C 2.017 178.629 176.600 0.020 0.000 1.049 163 K CA 1.945 58.253 56.287 0.035 0.000 0.931 163 K CB -1.610 30.904 32.500 0.023 0.000 0.714 163 K HN 0.892 nan 8.250 nan 0.000 0.440 164 E N 0.195 120.406 120.200 0.018 0.000 2.085 164 E HA -0.239 4.103 4.350 -0.012 0.000 0.194 164 E C 2.108 178.707 176.600 -0.001 0.000 0.994 164 E CA 1.597 58.001 56.400 0.006 0.000 0.801 164 E CB -0.033 29.671 29.700 0.007 0.000 0.743 164 E HN 0.760 nan 8.360 nan 0.000 0.453 165 E N 0.221 120.427 120.200 0.009 0.000 2.072 165 E HA -0.163 4.179 4.350 -0.012 0.000 0.191 165 E C 2.262 178.834 176.600 -0.046 0.000 0.985 165 E CA 0.978 57.372 56.400 -0.010 0.000 0.801 165 E CB -0.030 29.686 29.700 0.027 0.000 0.750 165 E HN 0.299 nan 8.360 nan 0.000 0.452 166 L N 0.776 121.979 121.223 -0.033 0.000 2.083 166 L HA -0.199 4.134 4.340 -0.012 0.000 0.209 166 L C 2.234 179.072 176.870 -0.054 0.000 1.083 166 L CA 1.224 56.024 54.840 -0.066 0.000 0.752 166 L CB -0.241 41.802 42.059 -0.026 0.000 0.899 166 L HN 0.130 nan 8.230 nan 0.000 0.433 167 E N -0.504 119.677 120.200 -0.032 0.000 2.051 167 E HA -0.156 4.186 4.350 -0.012 0.000 0.189 167 E C 2.189 178.769 176.600 -0.033 0.000 0.979 167 E CA 1.709 58.092 56.400 -0.028 0.000 0.803 167 E CB -0.045 29.645 29.700 -0.017 0.000 0.761 167 E HN 0.544 nan 8.360 nan 0.000 0.451 168 T N -0.493 114.041 114.554 -0.033 0.000 2.867 168 T HA -0.163 4.180 4.350 -0.012 0.000 0.268 168 T C 2.421 177.094 174.700 -0.044 0.000 1.057 168 T CA 1.087 63.166 62.100 -0.035 0.000 1.136 168 T CB -0.986 67.863 68.868 -0.032 0.000 0.874 168 T HN 0.436 nan 8.240 nan 0.000 0.466 169 C N 1.457 120.722 119.300 -0.059 0.000 2.435 169 C HA 0.168 4.620 4.460 -0.012 0.000 0.279 169 C C 2.619 177.575 174.990 -0.055 0.000 1.321 169 C CA -0.034 58.943 59.018 -0.068 0.000 1.752 169 C CB -1.497 26.183 27.740 -0.100 0.000 1.959 169 C HN 0.347 nan 8.230 nan 0.000 0.500 170 M N 2.091 121.660 119.600 -0.052 0.000 2.296 170 M HA 0.128 4.601 4.480 -0.012 0.000 0.265 170 M C 1.705 177.986 176.300 -0.031 0.000 1.064 170 M CA 1.384 56.659 55.300 -0.042 0.000 1.109 170 M CB -0.812 31.763 32.600 -0.041 0.000 1.396 170 M HN 0.751 nan 8.290 nan 0.000 0.430 171 I N -2.711 117.841 120.570 -0.030 0.000 3.736 171 I HA 0.286 4.449 4.170 -0.012 0.000 0.338 171 I C -0.593 175.511 176.117 -0.022 0.000 1.558 171 I CA -0.321 60.965 61.300 -0.023 0.000 1.147 171 I CB -0.359 37.628 38.000 -0.022 0.000 1.275 171 I HN 0.072 nan 8.210 nan 0.000 0.454 172 N N 1.348 120.035 118.700 -0.023 0.000 2.714 172 N HA -0.222 4.510 4.740 -0.012 0.000 0.250 172 N C -0.432 175.066 175.510 -0.019 0.000 1.117 172 N CA 1.081 54.121 53.050 -0.016 0.000 0.719 172 N CB -1.404 37.079 38.487 -0.008 0.000 1.081 172 N HN 0.750 nan 8.380 nan 0.000 0.557 173 Q N -0.700 119.083 119.800 -0.029 0.000 2.345 173 Q HA 0.773 5.105 4.340 -0.012 0.000 0.268 173 Q C -0.136 175.838 176.000 -0.043 0.000 1.054 173 Q CA -0.676 55.109 55.803 -0.029 0.000 0.835 173 Q CB 1.815 30.539 28.738 -0.024 0.000 1.339 173 Q HN 0.314 nan 8.270 nan 0.000 0.447 174 A N 2.268 125.061 122.820 -0.044 0.000 2.425 174 A HA 0.233 4.545 4.320 -0.012 0.000 0.242 174 A C -1.679 175.881 177.584 -0.041 0.000 1.077 174 A CA -0.815 51.188 52.037 -0.058 0.000 0.781 174 A CB -0.175 18.795 19.000 -0.051 0.000 1.020 174 A HN 0.605 nan 8.150 nan 0.000 0.494 175 P HA 0.057 nan 4.420 nan 0.000 0.251 175 P C 1.384 178.637 177.300 -0.079 0.000 1.223 175 P CA 0.986 64.050 63.100 -0.060 0.000 0.796 175 P CB 0.071 31.754 31.700 -0.030 0.000 1.068 176 G N 0.552 109.313 108.800 -0.066 0.000 2.440 176 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.218 176 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.218 176 G C 0.393 175.228 174.900 -0.109 0.000 1.154 176 G CA 0.556 45.608 45.100 -0.080 0.000 0.767 176 G HN 0.341 nan 8.290 nan 0.000 0.552 177 C N 2.933 122.165 119.300 -0.113 0.000 2.206 177 C HA 0.458 4.911 4.460 -0.012 0.000 0.324 177 C C -1.876 172.992 174.990 -0.204 0.000 1.120 177 C CA -1.837 57.097 59.018 -0.140 0.000 1.546 177 C CB 0.765 28.454 27.740 -0.085 0.000 2.023 177 C HN 0.299 nan 8.230 nan 0.000 0.448 178 P HA 0.123 nan 4.420 nan 0.000 0.274 178 P C -0.263 176.779 177.300 -0.431 0.000 1.237 178 P CA 0.195 62.969 63.100 -0.542 0.000 0.793 178 P CB 0.915 31.942 31.700 -1.122 0.000 0.977 179 D N 0.451 120.686 120.400 -0.275 0.000 2.881 179 D HA 0.112 4.745 4.640 -0.012 0.000 0.240 179 D C -0.091 176.281 176.300 0.120 0.000 1.249 179 D CA -0.388 53.595 54.000 -0.030 0.000 0.839 179 D CB -1.003 39.831 40.800 0.056 0.000 1.042 179 D HN 0.288 nan 8.370 nan 0.000 0.475 180 Y N -0.056 120.120 120.300 -0.207 0.000 2.299 180 Y HA 0.235 4.778 4.550 -0.012 0.000 0.335 180 Y C 1.407 177.077 175.900 -0.383 0.000 1.287 180 Y CA -0.913 57.029 58.100 -0.263 0.000 1.424 180 Y CB 1.001 39.303 38.460 -0.264 0.000 1.326 180 Y HN -0.006 nan 8.280 nan 0.000 0.567 181 S N 1.418 116.931 115.700 -0.312 0.000 2.599 181 S HA 0.647 5.109 4.470 -0.012 0.000 0.287 181 S C -1.334 172.677 174.600 -0.982 0.000 1.105 181 S CA -0.938 56.626 58.200 -1.060 0.000 0.899 181 S CB 2.023 64.853 63.200 -0.615 0.000 1.100 181 S HN 0.394 nan 8.310 nan 0.000 0.482 182 I N 2.089 121.742 120.570 -1.529 0.000 2.406 182 I HA 0.394 4.556 4.170 -0.012 0.000 0.290 182 I C -0.343 175.469 176.117 -0.508 0.000 0.999 182 I CA -0.753 59.990 61.300 -0.929 0.000 1.124 182 I CB 1.447 38.722 38.000 -1.208 0.000 1.289 182 I HN 0.789 nan 8.210 nan 0.000 0.441 183 L N 7.073 128.092 121.223 -0.340 0.000 2.349 183 L HA 0.399 4.731 4.340 -0.012 0.000 0.275 183 L C 0.423 177.221 176.870 -0.121 0.000 1.115 183 L CA 0.323 55.018 54.840 -0.241 0.000 0.820 183 L CB 0.822 42.726 42.059 -0.258 0.000 1.135 183 L HN 0.875 nan 8.230 nan 0.000 0.445 184 S N 2.992 118.658 115.700 -0.057 0.000 2.704 184 S HA 0.673 5.135 4.470 -0.012 0.000 0.296 184 S C -0.893 173.731 174.600 0.039 0.000 1.138 184 S CA -0.802 57.494 58.200 0.161 0.000 0.875 184 S CB 1.425 64.859 63.200 0.390 0.000 1.151 184 S HN 0.386 nan 8.310 nan 0.000 0.500 185 F N 0.707 120.872 119.950 0.359 0.000 2.522 185 F HA 0.609 5.129 4.527 -0.013 0.000 0.324 185 F C 0.340 176.334 175.800 0.323 0.000 1.077 185 F CA -1.071 57.120 58.000 0.317 0.000 0.944 185 F CB 1.843 41.087 39.000 0.407 0.000 1.175 185 F HN 0.613 nan 8.300 nan 0.000 0.468 186 M N 2.304 122.134 119.600 0.382 0.000 2.250 186 M HA 0.345 4.817 4.480 -0.012 0.000 0.337 186 M C 1.019 177.505 176.300 0.311 0.000 1.161 186 M CA 0.909 56.389 55.300 0.299 0.000 1.088 186 M CB -0.368 32.352 32.600 0.200 0.000 1.639 186 M HN 0.862 nan 8.290 nan 0.000 0.447 187 G N 2.739 111.687 108.800 0.247 0.000 2.179 187 G HA2 -0.150 3.802 3.960 -0.012 0.000 0.260 187 G HA3 -0.150 3.802 3.960 -0.012 0.000 0.260 187 G C 0.252 175.209 174.900 0.096 0.000 0.977 187 G CA 0.408 45.593 45.100 0.141 0.000 0.641 187 G HN 1.342 nan 8.290 nan 0.000 0.533 188 A N -0.508 122.410 122.820 0.164 0.000 2.332 188 A HA 0.767 5.079 4.320 -0.012 0.000 0.258 188 A C -0.510 177.072 177.584 -0.003 0.000 1.087 188 A CA 0.224 52.285 52.037 0.039 0.000 0.802 188 A CB 0.755 19.873 19.000 0.196 0.000 1.042 188 A HN 1.411 nan 8.150 nan 0.000 0.489 189 F N 0.859 120.600 119.950 -0.347 0.000 2.585 189 F HA 0.504 5.024 4.527 -0.012 0.000 0.319 189 F C 0.075 175.633 175.800 -0.403 0.000 1.165 189 F CA -0.479 57.373 58.000 -0.246 0.000 0.949 189 F CB 1.576 40.523 39.000 -0.087 0.000 1.218 189 F HN 0.667 nan 8.300 nan 0.000 0.453 190 H N 3.756 122.633 119.070 -0.322 0.000 3.230 190 H HA 0.465 5.014 4.556 -0.012 0.000 0.259 190 H C 0.650 175.835 175.328 -0.239 0.000 1.195 190 H CA 0.278 56.252 56.048 -0.124 0.000 1.112 190 H CB 0.926 30.680 29.762 -0.013 0.000 1.638 190 H HN 0.851 nan 8.280 nan 0.000 0.624 191 G N 0.939 109.419 108.800 -0.534 0.000 2.371 191 G HA2 -0.109 3.843 3.960 -0.012 0.000 0.663 191 G HA3 -0.109 3.843 3.960 -0.012 0.000 0.663 191 G C -0.198 174.479 174.900 -0.372 0.000 1.311 191 G CA -0.830 44.095 45.100 -0.293 0.000 0.985 191 G HN 0.217 nan 8.290 nan 0.000 0.566 192 R N -0.568 119.838 120.500 -0.155 0.000 2.531 192 R HA 0.257 4.590 4.340 -0.012 0.000 0.316 192 R C 1.173 177.447 176.300 -0.043 0.000 0.955 192 R CA 0.493 56.525 56.100 -0.114 0.000 1.120 192 R CB 0.820 31.081 30.300 -0.065 0.000 1.361 192 R HN 0.858 nan 8.270 nan 0.000 0.534 193 T N -1.314 113.228 114.554 -0.020 0.000 2.856 193 T HA 0.093 4.436 4.350 -0.012 0.000 0.306 193 T C 1.430 176.152 174.700 0.037 0.000 1.062 193 T CA -0.254 61.853 62.100 0.012 0.000 1.083 193 T CB 0.967 69.849 68.868 0.022 0.000 0.984 193 T HN -0.039 nan 8.240 nan 0.000 0.542 194 M N 1.314 120.947 119.600 0.054 0.000 2.279 194 M HA 0.011 4.483 4.480 -0.012 0.000 0.264 194 M C 2.523 178.917 176.300 0.156 0.000 1.062 194 M CA 1.598 56.931 55.300 0.056 0.000 1.099 194 M CB -0.808 31.802 32.600 0.017 0.000 1.394 194 M HN 0.977 nan 8.290 nan 0.000 0.426 195 G N -0.135 108.817 108.800 0.253 0.000 2.424 195 G HA2 -0.176 3.776 3.960 -0.012 0.000 0.214 195 G HA3 -0.176 3.776 3.960 -0.012 0.000 0.214 195 G C 1.490 176.646 174.900 0.427 0.000 1.202 195 G CA 0.791 46.133 45.100 0.403 0.000 0.793 195 G HN 0.455 nan 8.290 nan 0.000 0.534 196 C N 0.025 119.522 119.300 0.328 0.000 2.391 196 C HA -0.072 4.380 4.460 -0.012 0.000 0.276 196 C C 2.747 177.803 174.990 0.109 0.000 1.217 196 C CA 0.859 60.020 59.018 0.239 0.000 1.766 196 C CB -1.035 26.716 27.740 0.018 0.000 2.046 196 C HN 0.422 nan 8.230 nan 0.000 0.475 197 L N 1.606 122.846 121.223 0.027 0.000 2.093 197 L HA -0.004 4.328 4.340 -0.012 0.000 0.208 197 L C 2.588 179.432 176.870 -0.043 0.000 1.085 197 L CA 2.062 56.863 54.840 -0.064 0.000 0.755 197 L CB -0.883 41.146 42.059 -0.050 0.000 0.904 197 L HN 0.276 nan 8.230 nan 0.000 0.435 198 A N -1.264 121.569 122.820 0.022 0.000 1.978 198 A HA -0.243 4.069 4.320 -0.012 0.000 0.220 198 A C 2.217 179.889 177.584 0.146 0.000 1.170 198 A CA 2.249 54.297 52.037 0.019 0.000 0.636 198 A CB -1.222 17.664 19.000 -0.191 0.000 0.810 198 A HN 0.601 nan 8.150 nan 0.000 0.448 199 T N -3.981 110.673 114.554 0.166 0.000 3.129 199 T HA 0.162 4.505 4.350 -0.012 0.000 0.251 199 T C 0.562 175.219 174.700 -0.072 0.000 1.117 199 T CA 0.682 62.930 62.100 0.247 0.000 1.034 199 T CB -0.336 68.700 68.868 0.279 0.000 0.968 199 T HN 0.168 nan 8.240 nan 0.000 0.526 200 T N 2.996 117.287 114.554 -0.439 0.000 2.806 200 T HA 0.357 4.700 4.350 -0.012 0.000 0.290 200 T C -0.538 173.547 174.700 -1.024 0.000 0.966 200 T CA -0.513 61.255 62.100 -0.553 0.000 1.060 200 T CB 0.449 69.054 68.868 -0.439 0.000 0.927 200 T HN 0.383 nan 8.240 nan 0.000 0.485 201 H N 1.620 120.769 119.070 0.132 0.000 2.823 201 H HA 0.239 4.787 4.556 -0.012 0.000 0.222 201 H C 0.909 176.313 175.328 0.127 0.000 1.414 201 H CA -0.368 55.755 56.048 0.125 0.000 1.289 201 H CB 0.102 29.941 29.762 0.128 0.000 1.970 201 H HN 0.633 nan 8.280 nan 0.000 0.517 202 S N -0.180 115.621 115.700 0.169 0.000 2.433 202 S HA 0.178 4.641 4.470 -0.012 0.000 0.216 202 S C 0.725 175.338 174.600 0.021 0.000 1.031 202 S CA 0.155 58.449 58.200 0.156 0.000 0.931 202 S CB 1.301 64.713 63.200 0.353 0.000 0.875 202 S HN 0.199 nan 8.310 nan 0.000 0.553 203 K N -0.585 119.763 120.400 -0.087 0.000 2.523 203 K HA 0.674 4.986 4.320 -0.012 0.000 0.257 203 K C 0.292 176.824 176.600 -0.112 0.000 0.932 203 K CA -0.057 56.102 56.287 -0.214 0.000 0.812 203 K CB 1.902 34.066 32.500 -0.560 0.000 1.326 203 K HN 0.162 nan 8.250 nan 0.000 0.433 204 A N 2.911 125.704 122.820 -0.045 0.000 1.972 204 A HA -0.128 4.185 4.320 -0.012 0.000 0.219 204 A C 1.679 179.285 177.584 0.037 0.000 1.169 204 A CA 1.347 53.392 52.037 0.014 0.000 0.635 204 A CB -0.364 18.645 19.000 0.016 0.000 0.810 204 A HN 0.706 nan 8.150 nan 0.000 0.446 205 I N -0.197 120.382 120.570 0.016 0.000 2.454 205 I HA -0.226 3.937 4.170 -0.012 0.000 0.254 205 I C 2.082 178.320 176.117 0.203 0.000 1.156 205 I CA 1.501 62.851 61.300 0.083 0.000 1.433 205 I CB -0.518 37.525 38.000 0.072 0.000 1.082 205 I HN 0.507 nan 8.210 nan 0.000 0.432 206 H N -0.311 118.800 119.070 0.068 0.000 2.423 206 H HA -0.046 4.503 4.556 -0.012 0.000 0.297 206 H C 1.518 176.873 175.328 0.045 0.000 1.075 206 H CA 0.816 56.913 56.048 0.081 0.000 1.342 206 H CB 0.247 30.091 29.762 0.138 0.000 1.395 206 H HN 0.227 nan 8.280 nan 0.000 0.530 207 K N 0.500 120.999 120.400 0.166 0.000 2.335 207 K HA 0.127 4.439 4.320 -0.012 0.000 0.195 207 K C 0.796 177.429 176.600 0.056 0.000 1.058 207 K CA -0.133 56.208 56.287 0.090 0.000 0.988 207 K CB 0.507 33.062 32.500 0.091 0.000 0.880 207 K HN 0.170 nan 8.250 nan 0.000 0.513 208 I N 2.664 123.269 120.570 0.058 0.000 2.692 208 I HA -0.139 4.024 4.170 -0.012 0.000 0.284 208 I C -0.328 175.803 176.117 0.023 0.000 1.159 208 I CA 0.931 62.253 61.300 0.036 0.000 1.423 208 I CB 0.343 38.365 38.000 0.036 0.000 1.380 208 I HN 0.303 nan 8.210 nan 0.000 0.580 209 D N 4.298 124.704 120.400 0.009 0.000 2.911 209 D HA -0.163 4.470 4.640 -0.012 0.000 0.199 209 D C -0.459 175.832 176.300 -0.015 0.000 1.041 209 D CA 0.938 54.937 54.000 -0.002 0.000 1.013 209 D CB -0.860 39.943 40.800 0.003 0.000 1.093 209 D HN 0.200 nan 8.370 nan 0.000 0.431 210 I N 1.422 121.982 120.570 -0.017 0.000 2.336 210 I HA 0.318 4.481 4.170 -0.012 0.000 0.292 210 I C -1.652 174.424 176.117 -0.069 0.000 0.991 210 I CA -2.016 59.262 61.300 -0.038 0.000 1.227 210 I CB 0.328 38.311 38.000 -0.028 0.000 1.366 210 I HN -0.297 nan 8.210 nan 0.000 0.466 211 P HA 0.176 nan 4.420 nan 0.000 0.267 211 P C -0.105 177.060 177.300 -0.224 0.000 1.200 211 P CA 0.208 63.214 63.100 -0.157 0.000 0.772 211 P CB 0.887 32.480 31.700 -0.178 0.000 0.855 212 S N 0.847 116.381 115.700 -0.278 0.000 2.851 212 S HA 0.737 5.199 4.470 -0.012 0.000 0.317 212 S C -1.530 172.742 174.600 -0.546 0.000 1.144 212 S CA -0.664 57.338 58.200 -0.329 0.000 0.862 212 S CB 0.421 63.532 63.200 -0.149 0.000 1.259 212 S HN 0.207 nan 8.310 nan 0.000 0.564 213 F N 1.439 121.123 119.950 -0.443 0.000 2.508 213 F HA 0.341 4.860 4.527 -0.013 0.000 0.325 213 F C -0.084 175.458 175.800 -0.429 0.000 1.090 213 F CA -0.741 56.876 58.000 -0.638 0.000 0.945 213 F CB 1.463 39.489 39.000 -1.624 0.000 1.156 213 F HN 0.479 nan 8.300 nan 0.000 0.463 214 D N 3.551 123.982 120.400 0.052 0.000 2.498 214 D HA 0.055 4.688 4.640 -0.012 0.000 0.229 214 D C -1.242 175.349 176.300 0.485 0.000 1.188 214 D CA 0.097 54.226 54.000 0.214 0.000 1.028 214 D CB -0.092 40.840 40.800 0.220 0.000 1.087 214 D HN 0.150 nan 8.370 nan 0.000 0.510 215 W N 3.499 124.877 121.300 0.130 0.000 2.706 215 W HA 0.407 5.059 4.660 -0.013 0.000 0.346 215 W C -2.040 174.281 176.519 -0.331 0.000 1.071 215 W CA -3.044 54.250 57.345 -0.085 0.000 1.206 215 W CB 0.391 29.805 29.460 -0.077 0.000 1.413 215 W HN 0.184 nan 8.180 nan 0.000 0.542 216 P HA 0.260 nan 4.420 nan 0.000 0.271 216 P C -0.482 176.641 177.300 -0.296 0.000 1.216 216 P CA 0.296 63.001 63.100 -0.658 0.000 0.771 216 P CB 1.088 32.228 31.700 -0.933 0.000 0.864 217 I N 1.896 122.325 120.570 -0.235 0.000 2.411 217 I HA 0.470 4.632 4.170 -0.012 0.000 0.284 217 I C 0.327 176.318 176.117 -0.210 0.000 1.012 217 I CA -0.859 60.297 61.300 -0.239 0.000 1.119 217 I CB 1.753 39.565 38.000 -0.314 0.000 1.261 217 I HN 0.296 nan 8.210 nan 0.000 0.448 218 A N 8.458 131.094 122.820 -0.307 0.000 2.295 218 A HA 0.841 5.154 4.320 -0.012 0.000 0.318 218 A C -2.555 175.026 177.584 -0.005 0.000 1.134 218 A CA -1.652 50.233 52.037 -0.253 0.000 0.827 218 A CB 0.419 19.102 19.000 -0.528 0.000 1.136 218 A HN 0.412 nan 8.150 nan 0.000 0.493 219 P HA 0.240 nan 4.420 nan 0.000 0.276 219 P C -1.010 176.588 177.300 0.497 0.000 1.230 219 P CA 0.116 63.369 63.100 0.256 0.000 0.776 219 P CB 0.495 32.279 31.700 0.140 0.000 0.888 220 F N 5.078 125.230 119.950 0.336 0.000 2.399 220 F HA 0.444 4.963 4.527 -0.012 0.000 0.334 220 F C -2.031 173.742 175.800 -0.045 0.000 1.097 220 F CA -2.640 55.444 58.000 0.139 0.000 1.076 220 F CB 0.850 39.895 39.000 0.076 0.000 1.162 220 F HN 0.186 nan 8.300 nan 0.000 0.495 221 P HA 0.046 nan 4.420 nan 0.000 0.267 221 P C -1.184 176.031 177.300 -0.143 0.000 1.209 221 P CA 0.020 62.841 63.100 -0.466 0.000 0.763 221 P CB 0.366 31.564 31.700 -0.836 0.000 0.816 222 R N 4.886 125.366 120.500 -0.035 0.000 2.235 222 R HA 0.268 4.601 4.340 -0.012 0.000 0.338 222 R C -0.272 176.005 176.300 -0.037 0.000 1.087 222 R CA -0.441 55.680 56.100 0.035 0.000 0.948 222 R CB -0.288 30.042 30.300 0.051 0.000 1.099 222 R HN 0.485 nan 8.270 nan 0.000 0.483 223 L N 3.989 125.193 121.223 -0.032 0.000 2.452 223 L HA 0.245 4.577 4.340 -0.012 0.000 0.267 223 L C 0.353 177.088 176.870 -0.225 0.000 1.188 223 L CA -0.014 54.720 54.840 -0.176 0.000 0.821 223 L CB 0.774 42.675 42.059 -0.264 0.000 1.102 223 L HN 0.509 nan 8.230 nan 0.000 0.470 224 K N 1.892 122.044 120.400 -0.414 0.000 2.164 224 K HA 0.528 4.840 4.320 -0.012 0.000 0.258 224 K C -1.511 174.784 176.600 -0.507 0.000 0.951 224 K CA -0.579 55.397 56.287 -0.519 0.000 0.844 224 K CB 1.636 33.499 32.500 -1.061 0.000 1.099 224 K HN 0.234 nan 8.250 nan 0.000 0.435 225 Y N 1.024 121.262 120.300 -0.103 0.000 2.485 225 Y HA 0.330 4.872 4.550 -0.013 0.000 0.345 225 Y C -2.031 174.035 175.900 0.277 0.000 0.998 225 Y CA -2.488 55.681 58.100 0.116 0.000 1.059 225 Y CB 1.053 39.549 38.460 0.061 0.000 1.234 225 Y HN 0.489 nan 8.280 nan 0.000 0.461 226 P HA 0.205 nan 4.420 nan 0.000 0.274 226 P C 0.477 177.919 177.300 0.237 0.000 1.231 226 P CA -0.277 63.017 63.100 0.322 0.000 0.790 226 P CB 0.975 32.794 31.700 0.200 0.000 0.951 227 L N 1.048 122.338 121.223 0.112 0.000 2.131 227 L HA -0.212 4.120 4.340 -0.012 0.000 0.210 227 L C 1.791 178.688 176.870 0.045 0.000 1.092 227 L CA 1.664 56.505 54.840 0.001 0.000 0.759 227 L CB -0.793 41.245 42.059 -0.035 0.000 0.903 227 L HN 0.440 nan 8.230 nan 0.000 0.435 228 E N -0.162 120.064 120.200 0.044 0.000 2.427 228 E HA -0.134 4.208 4.350 -0.012 0.000 0.196 228 E C 1.344 177.916 176.600 -0.046 0.000 1.028 228 E CA 0.561 56.966 56.400 0.007 0.000 0.864 228 E CB -0.193 29.513 29.700 0.010 0.000 0.813 228 E HN 0.471 nan 8.360 nan 0.000 0.514 229 E N -0.424 119.723 120.200 -0.089 0.000 2.474 229 E HA 0.135 4.478 4.350 -0.012 0.000 0.195 229 E C -0.286 175.952 176.600 -0.603 0.000 1.039 229 E CA 0.043 56.244 56.400 -0.331 0.000 0.881 229 E CB 0.206 29.656 29.700 -0.418 0.000 0.970 229 E HN 0.274 nan 8.360 nan 0.000 0.486 230 F N -0.523 119.403 119.950 -0.039 0.000 2.733 230 F HA 0.139 4.658 4.527 -0.012 0.000 0.380 230 F C 1.110 176.873 175.800 -0.062 0.000 1.324 230 F CA -0.307 57.662 58.000 -0.052 0.000 1.178 230 F CB 0.698 39.653 39.000 -0.075 0.000 1.093 230 F HN -0.164 nan 8.300 nan 0.000 0.512 231 V N -0.096 119.850 119.914 0.054 0.000 2.233 231 V HA -0.306 3.807 4.120 -0.012 0.000 0.247 231 V C 2.317 178.430 176.094 0.032 0.000 1.050 231 V CA 2.176 64.493 62.300 0.028 0.000 1.010 231 V CB -0.546 31.280 31.823 0.006 0.000 0.637 231 V HN 0.305 nan 8.190 nan 0.000 0.444 232 K N -0.766 119.653 120.400 0.032 0.000 2.057 232 K HA -0.179 4.133 4.320 -0.012 0.000 0.207 232 K C 2.096 178.722 176.600 0.042 0.000 1.049 232 K CA 1.563 57.867 56.287 0.029 0.000 0.931 232 K CB -0.485 32.029 32.500 0.022 0.000 0.714 232 K HN 0.711 nan 8.250 nan 0.000 0.440 233 E N 0.590 120.842 120.200 0.086 0.000 2.106 233 E HA -0.071 4.272 4.350 -0.012 0.000 0.192 233 E C 1.996 178.607 176.600 0.020 0.000 0.984 233 E CA 1.240 57.691 56.400 0.084 0.000 0.806 233 E CB -0.196 29.620 29.700 0.193 0.000 0.750 233 E HN 0.280 nan 8.360 nan 0.000 0.458 234 N N 0.342 119.049 118.700 0.012 0.000 2.270 234 N HA -0.106 4.627 4.740 -0.012 0.000 0.181 234 N C 1.617 177.096 175.510 -0.052 0.000 1.016 234 N CA 0.755 53.772 53.050 -0.055 0.000 0.870 234 N CB -0.100 38.340 38.487 -0.078 0.000 0.979 234 N HN 0.244 nan 8.380 nan 0.000 0.431 235 Q N 0.465 120.254 119.800 -0.019 0.000 2.061 235 Q HA -0.193 4.139 4.340 -0.012 0.000 0.204 235 Q C 2.510 178.503 176.000 -0.013 0.000 0.984 235 Q CA 2.303 58.098 55.803 -0.012 0.000 0.846 235 Q CB -0.315 28.424 28.738 0.002 0.000 0.902 235 Q HN 0.595 nan 8.270 nan 0.000 0.421 236 Q N 0.907 120.703 119.800 -0.008 0.000 2.172 236 Q HA -0.195 4.138 4.340 -0.012 0.000 0.200 236 Q C 1.635 177.625 176.000 -0.017 0.000 0.964 236 Q CA 1.716 57.516 55.803 -0.005 0.000 0.855 236 Q CB -0.501 28.240 28.738 0.005 0.000 0.918 236 Q HN 0.468 nan 8.270 nan 0.000 0.444 237 E N 0.682 120.859 120.200 -0.038 0.000 2.047 237 E HA -0.165 4.177 4.350 -0.012 0.000 0.191 237 E C 1.897 178.446 176.600 -0.085 0.000 0.987 237 E CA 1.744 58.106 56.400 -0.063 0.000 0.799 237 E CB -0.122 29.522 29.700 -0.094 0.000 0.752 237 E HN 0.783 nan 8.360 nan 0.000 0.449 238 E N -0.056 120.081 120.200 -0.105 0.000 2.077 238 E HA -0.168 4.175 4.350 -0.012 0.000 0.193 238 E C 2.061 178.691 176.600 0.049 0.000 0.989 238 E CA 0.950 57.298 56.400 -0.087 0.000 0.800 238 E CB -0.224 29.434 29.700 -0.070 0.000 0.746 238 E HN 0.419 nan 8.360 nan 0.000 0.452 239 A N 1.721 124.555 122.820 0.023 0.000 1.933 239 A HA -0.205 4.107 4.320 -0.012 0.000 0.218 239 A C 2.117 179.719 177.584 0.030 0.000 1.175 239 A CA 1.494 53.547 52.037 0.028 0.000 0.628 239 A CB -0.471 18.536 19.000 0.012 0.000 0.814 239 A HN 0.110 nan 8.150 nan 0.000 0.444 240 R N -0.584 119.928 120.500 0.019 0.000 2.081 240 R HA -0.158 4.175 4.340 -0.012 0.000 0.235 240 R C 2.036 178.362 176.300 0.042 0.000 1.131 240 R CA 2.016 58.129 56.100 0.022 0.000 0.960 240 R CB -0.739 29.567 30.300 0.011 0.000 0.856 240 R HN 0.517 nan 8.270 nan 0.000 0.436 241 C N 0.654 119.990 119.300 0.059 0.000 2.446 241 C HA 0.010 4.462 4.460 -0.012 0.000 0.277 241 C C 2.628 177.720 174.990 0.169 0.000 1.275 241 C CA 0.408 59.499 59.018 0.122 0.000 1.727 241 C CB -0.860 26.948 27.740 0.112 0.000 2.010 241 C HN 0.507 nan 8.230 nan 0.000 0.486 242 L N 1.044 122.360 121.223 0.155 0.000 2.046 242 L HA -0.104 4.229 4.340 -0.012 0.000 0.208 242 L C 3.026 179.911 176.870 0.025 0.000 1.077 242 L CA 2.121 57.001 54.840 0.066 0.000 0.747 242 L CB -1.005 41.047 42.059 -0.011 0.000 0.896 242 L HN 0.505 nan 8.230 nan 0.000 0.432 243 E N 0.460 120.677 120.200 0.027 0.000 2.110 243 E HA -0.254 4.089 4.350 -0.012 0.000 0.193 243 E C 1.947 178.552 176.600 0.009 0.000 0.988 243 E CA 1.539 57.948 56.400 0.015 0.000 0.804 243 E CB -0.606 29.104 29.700 0.017 0.000 0.745 243 E HN 0.647 nan 8.360 nan 0.000 0.458 244 E N -0.173 120.038 120.200 0.019 0.000 2.152 244 E HA -0.054 4.289 4.350 -0.012 0.000 0.192 244 E C 2.298 178.881 176.600 -0.027 0.000 0.983 244 E CA 0.870 57.274 56.400 0.006 0.000 0.818 244 E CB 0.036 29.748 29.700 0.020 0.000 0.758 244 E HN 0.391 nan 8.360 nan 0.000 0.467 245 V N 1.368 121.267 119.914 -0.025 0.000 2.295 245 V HA -0.286 3.827 4.120 -0.012 0.000 0.246 245 V C 2.317 178.338 176.094 -0.121 0.000 1.049 245 V CA 2.130 64.378 62.300 -0.086 0.000 1.024 245 V CB -0.375 31.433 31.823 -0.024 0.000 0.648 245 V HN 0.268 nan 8.190 nan 0.000 0.447 246 E N -0.193 119.948 120.200 -0.098 0.000 2.072 246 E HA -0.246 4.097 4.350 -0.012 0.000 0.191 246 E C 1.899 178.425 176.600 -0.124 0.000 0.985 246 E CA 1.448 57.757 56.400 -0.152 0.000 0.801 246 E CB -0.088 29.589 29.700 -0.038 0.000 0.750 246 E HN 0.588 nan 8.360 nan 0.000 0.452 247 D N 0.355 120.726 120.400 -0.050 0.000 2.149 247 D HA -0.174 4.459 4.640 -0.012 0.000 0.198 247 D C 2.001 178.296 176.300 -0.009 0.000 0.990 247 D CA 0.838 54.828 54.000 -0.016 0.000 0.839 247 D CB -0.133 40.669 40.800 0.003 0.000 0.948 247 D HN 0.271 nan 8.370 nan 0.000 0.460 248 L N 0.215 121.418 121.223 -0.034 0.000 2.109 248 L HA -0.070 4.263 4.340 -0.012 0.000 0.207 248 L C 2.443 179.311 176.870 -0.003 0.000 1.086 248 L CA 0.480 55.319 54.840 -0.002 0.000 0.760 248 L CB -0.149 41.850 42.059 -0.099 0.000 0.910 248 L HN 0.004 nan 8.230 nan 0.000 0.437 249 I N -1.144 119.354 120.570 -0.121 0.000 2.226 249 I HA -0.257 3.906 4.170 -0.012 0.000 0.245 249 I C 2.398 178.484 176.117 -0.051 0.000 1.100 249 I CA 0.996 62.204 61.300 -0.153 0.000 1.374 249 I CB -0.267 37.501 38.000 -0.385 0.000 1.057 249 I HN -0.004 nan 8.210 nan 0.000 0.413 250 V N 1.024 120.910 119.914 -0.046 0.000 2.343 250 V HA -0.300 3.812 4.120 -0.012 0.000 0.247 250 V C 2.531 178.653 176.094 0.047 0.000 1.051 250 V CA 1.924 64.243 62.300 0.031 0.000 1.036 250 V CB -0.700 31.151 31.823 0.047 0.000 0.654 250 V HN 0.425 nan 8.190 nan 0.000 0.451 251 K N -0.944 119.495 120.400 0.066 0.000 2.097 251 K HA -0.202 4.110 4.320 -0.012 0.000 0.206 251 K C 2.147 178.761 176.600 0.023 0.000 1.049 251 K CA 1.811 58.131 56.287 0.055 0.000 0.933 251 K CB -0.222 32.334 32.500 0.093 0.000 0.717 251 K HN 0.479 nan 8.250 nan 0.000 0.442 252 Y N 0.188 120.467 120.300 -0.035 0.000 2.395 252 Y HA -0.105 4.437 4.550 -0.013 0.000 0.293 252 Y C 2.765 178.643 175.900 -0.035 0.000 1.123 252 Y CA 0.819 58.901 58.100 -0.030 0.000 1.227 252 Y CB -0.257 38.175 38.460 -0.047 0.000 1.012 252 Y HN -0.033 nan 8.280 nan 0.000 0.552 253 R N 0.789 121.332 120.500 0.071 0.000 2.081 253 R HA -0.139 4.194 4.340 -0.012 0.000 0.235 253 R C 2.035 178.341 176.300 0.009 0.000 1.131 253 R CA 1.935 58.051 56.100 0.026 0.000 0.960 253 R CB -0.576 29.747 30.300 0.038 0.000 0.856 253 R HN 0.447 nan 8.270 nan 0.000 0.436 254 K N 0.146 120.545 120.400 -0.002 0.000 2.097 254 K HA -0.034 4.279 4.320 -0.012 0.000 0.205 254 K C 2.285 178.859 176.600 -0.043 0.000 1.050 254 K CA 1.814 58.090 56.287 -0.018 0.000 0.938 254 K CB -0.131 32.357 32.500 -0.021 0.000 0.718 254 K HN 0.276 nan 8.250 nan 0.000 0.442 255 K N 0.895 121.239 120.400 -0.093 0.000 2.555 255 K HA -0.007 4.306 4.320 -0.012 0.000 0.193 255 K C -0.159 176.412 176.600 -0.049 0.000 1.032 255 K CA 0.402 56.615 56.287 -0.123 0.000 1.004 255 K CB 0.082 32.402 32.500 -0.300 0.000 0.804 255 K HN 0.058 nan 8.250 nan 0.000 0.496 256 K N 0.385 120.782 120.400 -0.005 0.000 3.117 256 K HA -0.201 4.112 4.320 -0.012 0.000 0.269 256 K C -0.831 175.826 176.600 0.094 0.000 1.098 256 K CA 0.821 57.136 56.287 0.046 0.000 0.785 256 K CB -1.252 31.275 32.500 0.046 0.000 1.242 256 K HN 0.188 nan 8.250 nan 0.000 0.491 257 K N 1.027 121.482 120.400 0.091 0.000 3.163 257 K HA 0.112 4.425 4.320 -0.012 0.000 0.186 257 K C -0.485 176.179 176.600 0.107 0.000 1.111 257 K CA -0.335 56.056 56.287 0.173 0.000 0.918 257 K CB 1.045 33.698 32.500 0.254 0.000 1.059 257 K HN 0.032 nan 8.250 nan 0.000 0.558 258 T N 1.142 115.663 114.554 -0.055 0.000 2.891 258 T HA -0.057 4.286 4.350 -0.012 0.000 0.296 258 T C 0.625 175.089 174.700 -0.395 0.000 1.025 258 T CA 0.083 61.999 62.100 -0.306 0.000 1.149 258 T CB 0.534 68.987 68.868 -0.692 0.000 1.007 258 T HN 0.009 nan 8.240 nan 0.000 0.528 259 V N 4.036 123.775 119.914 -0.292 0.000 2.381 259 V HA 0.203 4.316 4.120 -0.012 0.000 0.257 259 V C 1.365 177.232 176.094 -0.379 0.000 1.057 259 V CA 0.079 62.195 62.300 -0.306 0.000 1.013 259 V CB -0.212 31.484 31.823 -0.211 0.000 1.069 259 V HN 1.140 nan 8.190 nan 0.000 0.484 260 A N 4.158 126.708 122.820 -0.449 0.000 2.016 260 A HA 0.493 4.806 4.320 -0.012 0.000 0.217 260 A C 1.185 178.791 177.584 0.036 0.000 1.162 260 A CA 1.065 52.882 52.037 -0.367 0.000 0.662 260 A CB 0.009 18.906 19.000 -0.173 0.000 0.812 260 A HN 0.983 nan 8.150 nan 0.000 0.450 261 G N -1.554 107.168 108.800 -0.129 0.000 2.698 261 G HA2 0.531 4.483 3.960 -0.012 0.000 0.293 261 G HA3 0.531 4.483 3.960 -0.012 0.000 0.293 261 G C -1.344 173.484 174.900 -0.120 0.000 1.437 261 G CA -0.613 44.442 45.100 -0.075 0.000 0.852 261 G HN 0.099 nan 8.290 nan 0.000 0.499 262 I N 1.104 121.681 120.570 0.011 0.000 2.433 262 I HA 0.486 4.648 4.170 -0.012 0.000 0.292 262 I C -0.526 175.624 176.117 0.056 0.000 1.001 262 I CA -0.775 60.572 61.300 0.077 0.000 1.119 262 I CB 2.065 40.234 38.000 0.282 0.000 1.289 262 I HN 0.373 nan 8.210 nan 0.000 0.438 263 I N 7.235 127.836 120.570 0.051 0.000 2.441 263 I HA 0.680 4.843 4.170 -0.012 0.000 0.295 263 I C -1.414 174.874 176.117 0.285 0.000 0.994 263 I CA -0.558 60.751 61.300 0.016 0.000 1.144 263 I CB 1.793 39.696 38.000 -0.162 0.000 1.314 263 I HN 0.377 nan 8.210 nan 0.000 0.445 264 V N 6.675 126.749 119.914 0.267 0.000 3.048 264 V HA 0.406 4.518 4.120 -0.012 0.000 0.303 264 V C -1.093 175.210 176.094 0.348 0.000 1.214 264 V CA -0.450 62.108 62.300 0.430 0.000 0.984 264 V CB 2.591 34.693 31.823 0.465 0.000 1.054 264 V HN 0.834 nan 8.190 nan 0.000 0.430 265 E N 6.098 126.481 120.200 0.305 0.000 2.301 265 E HA 0.342 4.684 4.350 -0.012 0.000 0.275 265 E C -1.937 174.794 176.600 0.219 0.000 1.030 265 E CA -1.573 54.932 56.400 0.175 0.000 0.852 265 E CB 1.581 31.305 29.700 0.040 0.000 1.060 265 E HN 0.490 nan 8.360 nan 0.000 0.401 266 P HA -0.102 nan 4.420 nan 0.000 0.218 266 P C -0.288 177.026 177.300 0.023 0.000 1.148 266 P CA 1.297 64.327 63.100 -0.117 0.000 0.822 266 P CB 0.306 31.912 31.700 -0.158 0.000 0.784 267 I N -1.286 119.246 120.570 -0.062 0.000 2.534 267 I HA 0.185 4.348 4.170 -0.012 0.000 0.288 267 I C -0.205 175.861 176.117 -0.085 0.000 1.077 267 I CA -0.881 60.354 61.300 -0.109 0.000 1.051 267 I CB 2.284 40.023 38.000 -0.435 0.000 1.234 267 I HN -0.308 nan 8.210 nan 0.000 0.425 268 Q N 3.732 123.440 119.800 -0.154 0.000 2.286 268 Q HA 0.225 4.558 4.340 -0.012 0.000 0.267 268 Q C 0.260 176.250 176.000 -0.016 0.000 1.028 268 Q CA -0.074 55.623 55.803 -0.177 0.000 0.901 268 Q CB 1.518 30.020 28.738 -0.393 0.000 1.183 268 Q HN 0.710 nan 8.270 nan 0.000 0.392 269 S N 2.365 118.084 115.700 0.031 0.000 2.338 269 S HA -0.070 4.393 4.470 -0.012 0.000 0.197 269 S C 1.318 175.907 174.600 -0.019 0.000 0.990 269 S CA 0.132 58.370 58.200 0.063 0.000 0.920 269 S CB 0.141 63.395 63.200 0.089 0.000 0.903 269 S HN 0.590 nan 8.310 nan 0.000 0.542 270 E N 1.331 121.487 120.200 -0.073 0.000 2.160 270 E HA -0.081 4.261 4.350 -0.012 0.000 0.195 270 E C 1.954 178.536 176.600 -0.030 0.000 0.991 270 E CA 1.034 57.360 56.400 -0.124 0.000 0.810 270 E CB -0.803 28.678 29.700 -0.365 0.000 0.742 270 E HN 0.553 nan 8.360 nan 0.000 0.466 271 G N -0.105 108.704 108.800 0.015 0.000 2.679 271 G HA2 0.099 4.051 3.960 -0.012 0.000 0.212 271 G HA3 0.099 4.051 3.960 -0.012 0.000 0.212 271 G C 0.925 175.833 174.900 0.013 0.000 1.137 271 G CA 0.572 45.689 45.100 0.028 0.000 0.787 271 G HN 0.419 nan 8.290 nan 0.000 0.534 272 G N -0.053 108.749 108.800 0.002 0.000 2.192 272 G HA2 0.006 3.959 3.960 -0.012 0.000 0.152 272 G HA3 0.006 3.959 3.960 -0.012 0.000 0.152 272 G C -0.197 174.733 174.900 0.051 0.000 1.057 272 G CA -0.041 45.065 45.100 0.010 0.000 0.748 272 G HN 0.234 nan 8.290 nan 0.000 0.488 273 D N 0.268 120.709 120.400 0.068 0.000 2.735 273 D HA -0.146 4.486 4.640 -0.012 0.000 0.235 273 D C 0.271 176.735 176.300 0.273 0.000 1.175 273 D CA 1.216 55.316 54.000 0.166 0.000 0.683 273 D CB -0.656 40.251 40.800 0.178 0.000 1.008 273 D HN 0.578 nan 8.370 nan 0.000 0.416 274 N N 1.489 120.300 118.700 0.184 0.000 2.422 274 N HA 0.141 4.874 4.740 -0.012 0.000 0.264 274 N C 0.131 175.901 175.510 0.434 0.000 1.063 274 N CA 0.082 53.315 53.050 0.304 0.000 0.959 274 N CB 0.719 39.319 38.487 0.187 0.000 1.087 274 N HN 0.425 nan 8.380 nan 0.000 0.483 275 H N 0.150 119.443 119.070 0.371 0.000 2.525 275 H HA 0.717 5.265 4.556 -0.012 0.000 0.340 275 H C -0.372 175.143 175.328 0.312 0.000 1.168 275 H CA -0.963 55.316 56.048 0.385 0.000 1.247 275 H CB 1.939 31.884 29.762 0.305 0.000 1.568 275 H HN 0.575 nan 8.280 nan 0.000 0.536 276 A N 1.059 124.125 122.820 0.409 0.000 2.566 276 A HA 0.415 4.727 4.320 -0.012 0.000 0.292 276 A C -0.254 177.466 177.584 0.227 0.000 1.112 276 A CA -0.702 51.334 52.037 -0.003 0.000 0.707 276 A CB 1.307 19.849 19.000 -0.763 0.000 1.302 276 A HN 0.726 nan 8.150 nan 0.000 0.409 277 S N 0.156 115.911 115.700 0.092 0.000 2.584 277 S HA 0.159 4.622 4.470 -0.012 0.000 0.270 277 S C 0.094 174.878 174.600 0.306 0.000 1.346 277 S CA 0.305 58.614 58.200 0.181 0.000 1.018 277 S CB 0.509 63.763 63.200 0.091 0.000 0.899 277 S HN 0.547 nan 8.310 nan 0.000 0.542 278 D N 0.986 121.566 120.400 0.301 0.000 2.144 278 D HA -0.122 4.510 4.640 -0.012 0.000 0.199 278 D C 1.423 177.793 176.300 0.116 0.000 0.984 278 D CA 1.661 55.836 54.000 0.292 0.000 0.834 278 D CB -0.565 40.437 40.800 0.338 0.000 0.955 278 D HN 0.862 nan 8.370 nan 0.000 0.465 279 D N -0.231 120.229 120.400 0.099 0.000 2.123 279 D HA -0.208 4.424 4.640 -0.012 0.000 0.196 279 D C 1.901 178.176 176.300 -0.042 0.000 0.992 279 D CA 0.702 54.719 54.000 0.028 0.000 0.833 279 D CB -0.277 40.546 40.800 0.038 0.000 0.954 279 D HN 0.154 nan 8.370 nan 0.000 0.455 280 F N -0.227 119.609 119.950 -0.190 0.000 2.095 280 F HA -0.144 4.376 4.527 -0.012 0.000 0.298 280 F C 1.742 177.262 175.800 -0.467 0.000 1.104 280 F CA 1.462 59.252 58.000 -0.350 0.000 1.232 280 F CB -0.522 38.180 39.000 -0.497 0.000 0.987 280 F HN -0.025 nan 8.300 nan 0.000 0.475 281 F N 0.461 120.132 119.950 -0.466 0.000 2.234 281 F HA -0.050 4.470 4.527 -0.013 0.000 0.299 281 F C 2.531 177.857 175.800 -0.790 0.000 1.087 281 F CA 1.214 58.707 58.000 -0.845 0.000 1.340 281 F CB -0.535 37.564 39.000 -1.502 0.000 1.031 281 F HN -0.192 nan 8.300 nan 0.000 0.500 282 R N 0.456 120.728 120.500 -0.380 0.000 2.081 282 R HA -0.145 4.187 4.340 -0.012 0.000 0.235 282 R C 2.057 178.193 176.300 -0.274 0.000 1.131 282 R CA 1.407 57.368 56.100 -0.230 0.000 0.960 282 R CB -0.326 29.924 30.300 -0.083 0.000 0.856 282 R HN 0.268 nan 8.270 nan 0.000 0.436 283 K N 0.325 120.536 120.400 -0.315 0.000 2.103 283 K HA -0.103 4.210 4.320 -0.012 0.000 0.204 283 K C 1.997 178.363 176.600 -0.390 0.000 1.052 283 K CA 0.685 56.795 56.287 -0.295 0.000 0.945 283 K CB -0.137 32.212 32.500 -0.252 0.000 0.722 283 K HN 0.004 nan 8.250 nan 0.000 0.443 284 L N 1.551 122.417 121.223 -0.595 0.000 2.083 284 L HA -0.136 4.197 4.340 -0.012 0.000 0.209 284 L C 2.261 178.734 176.870 -0.661 0.000 1.083 284 L CA 1.625 56.116 54.840 -0.581 0.000 0.752 284 L CB -0.355 41.295 42.059 -0.682 0.000 0.899 284 L HN 0.054 nan 8.230 nan 0.000 0.433 285 R N -0.193 119.804 120.500 -0.840 0.000 2.081 285 R HA -0.165 4.167 4.340 -0.012 0.000 0.235 285 R C 1.810 177.827 176.300 -0.470 0.000 1.131 285 R CA 1.868 57.371 56.100 -0.995 0.000 0.960 285 R CB -0.575 29.362 30.300 -0.606 0.000 0.856 285 R HN 0.438 nan 8.270 nan 0.000 0.436 286 D N 0.365 120.584 120.400 -0.301 0.000 2.144 286 D HA -0.115 4.517 4.640 -0.012 0.000 0.199 286 D C 1.974 178.209 176.300 -0.109 0.000 0.984 286 D CA 0.984 54.889 54.000 -0.159 0.000 0.834 286 D CB -0.172 40.554 40.800 -0.123 0.000 0.955 286 D HN 0.288 nan 8.370 nan 0.000 0.465 287 I N 0.130 120.623 120.570 -0.127 0.000 2.252 287 I HA -0.242 3.921 4.170 -0.012 0.000 0.245 287 I C 2.474 178.626 176.117 0.059 0.000 1.102 287 I CA 0.694 61.990 61.300 -0.005 0.000 1.385 287 I CB -0.130 37.838 38.000 -0.052 0.000 1.064 287 I HN -0.073 nan 8.210 nan 0.000 0.414 288 S N 0.537 116.197 115.700 -0.067 0.000 2.353 288 S HA -0.258 4.205 4.470 -0.012 0.000 0.222 288 S C 2.271 176.928 174.600 0.095 0.000 1.035 288 S CA 1.666 59.876 58.200 0.016 0.000 1.025 288 S CB -0.252 62.907 63.200 -0.068 0.000 0.902 288 S HN 0.326 nan 8.310 nan 0.000 0.440 289 R N 0.928 121.447 120.500 0.033 0.000 2.081 289 R HA -0.089 4.244 4.340 -0.012 0.000 0.235 289 R C 2.446 178.788 176.300 0.071 0.000 1.131 289 R CA 1.779 57.923 56.100 0.073 0.000 0.960 289 R CB -0.360 29.957 30.300 0.027 0.000 0.856 289 R HN 0.384 nan 8.270 nan 0.000 0.436 290 K N -0.479 119.940 120.400 0.033 0.000 2.103 290 K HA -0.178 4.135 4.320 -0.012 0.000 0.207 290 K C 1.024 177.554 176.600 -0.117 0.000 1.048 290 K CA 1.556 57.811 56.287 -0.053 0.000 0.930 290 K CB -0.067 32.383 32.500 -0.084 0.000 0.716 290 K HN 0.452 nan 8.250 nan 0.000 0.444 291 H N -1.409 117.685 119.070 0.040 0.000 2.549 291 H HA 0.123 4.671 4.556 -0.013 0.000 0.279 291 H C 0.705 176.102 175.328 0.115 0.000 1.018 291 H CA 0.576 56.658 56.048 0.058 0.000 1.175 291 H CB 0.947 30.734 29.762 0.043 0.000 1.485 291 H HN 0.557 nan 8.280 nan 0.000 0.543 292 G N 1.357 110.292 108.800 0.225 0.000 2.160 292 G HA2 -0.297 3.655 3.960 -0.012 0.000 0.251 292 G HA3 -0.297 3.655 3.960 -0.012 0.000 0.251 292 G C 0.196 175.392 174.900 0.494 0.000 1.008 292 G CA 0.302 45.567 45.100 0.275 0.000 0.724 292 G HN 0.409 nan 8.290 nan 0.000 0.514 293 C N 1.161 120.707 119.300 0.411 0.000 2.369 293 C HA 0.776 5.229 4.460 -0.012 0.000 0.358 293 C C 1.317 176.528 174.990 0.369 0.000 1.274 293 C CA -0.375 58.880 59.018 0.396 0.000 1.935 293 C CB 0.397 28.261 27.740 0.207 0.000 2.431 293 C HN 1.144 nan 8.230 nan 0.000 0.545 294 A N 2.968 125.998 122.820 0.351 0.000 2.477 294 A HA 0.422 4.734 4.320 -0.012 0.000 0.246 294 A C -0.516 177.133 177.584 0.107 0.000 1.078 294 A CA 0.047 52.127 52.037 0.073 0.000 0.770 294 A CB -0.038 18.912 19.000 -0.083 0.000 1.011 294 A HN 0.773 nan 8.150 nan 0.000 0.494 295 F N 3.450 123.331 119.950 -0.115 0.000 2.371 295 F HA 0.442 4.961 4.527 -0.012 0.000 0.363 295 F C -0.262 175.467 175.800 -0.117 0.000 1.122 295 F CA -1.038 56.927 58.000 -0.058 0.000 1.129 295 F CB 0.801 39.801 39.000 0.001 0.000 1.173 295 F HN 0.465 nan 8.300 nan 0.000 0.489 296 L N 7.609 128.605 121.223 -0.378 0.000 2.276 296 L HA 0.508 4.841 4.340 -0.012 0.000 0.286 296 L C -1.285 175.313 176.870 -0.453 0.000 1.024 296 L CA -0.648 53.964 54.840 -0.380 0.000 0.826 296 L CB 1.025 42.936 42.059 -0.245 0.000 1.211 296 L HN 0.283 nan 8.230 nan 0.000 0.422 297 V N 3.936 123.603 119.914 -0.412 0.000 2.370 297 V HA 0.202 4.315 4.120 -0.012 0.000 0.279 297 V C -0.156 175.857 176.094 -0.135 0.000 1.029 297 V CA -0.600 61.532 62.300 -0.279 0.000 0.870 297 V CB 1.526 33.188 31.823 -0.269 0.000 0.984 297 V HN 0.596 nan 8.190 nan 0.000 0.451 298 D N 4.315 124.710 120.400 -0.007 0.000 2.411 298 D HA 0.187 4.819 4.640 -0.012 0.000 0.225 298 D C 0.560 176.912 176.300 0.086 0.000 1.156 298 D CA -0.162 53.879 54.000 0.068 0.000 0.874 298 D CB 0.988 41.932 40.800 0.239 0.000 1.034 298 D HN 0.588 nan 8.370 nan 0.000 0.502 299 E N 2.875 123.134 120.200 0.097 0.000 2.496 299 E HA 0.048 4.391 4.350 -0.012 0.000 0.200 299 E C 1.644 178.394 176.600 0.249 0.000 1.016 299 E CA -0.117 56.389 56.400 0.177 0.000 0.962 299 E CB 1.014 30.874 29.700 0.266 0.000 1.071 299 E HN 0.330 nan 8.360 nan 0.000 0.457 300 V N 0.964 120.992 119.914 0.189 0.000 2.324 300 V HA -0.317 3.796 4.120 -0.012 0.000 0.250 300 V C 2.361 178.548 176.094 0.156 0.000 1.060 300 V CA 2.224 64.632 62.300 0.179 0.000 1.042 300 V CB -0.235 31.661 31.823 0.122 0.000 0.650 300 V HN 0.325 nan 8.190 nan 0.000 0.450 301 Q N -0.958 118.925 119.800 0.139 0.000 2.396 301 Q HA -0.071 4.262 4.340 -0.012 0.000 0.220 301 Q C 2.182 178.305 176.000 0.205 0.000 0.900 301 Q CA 1.061 56.951 55.803 0.145 0.000 0.925 301 Q CB 0.292 29.117 28.738 0.144 0.000 1.065 301 Q HN 0.810 nan 8.270 nan 0.000 0.535 302 T N -2.727 111.886 114.554 0.100 0.000 3.043 302 T HA 0.174 4.517 4.350 -0.012 0.000 0.263 302 T C 0.973 175.665 174.700 -0.013 0.000 1.094 302 T CA 0.289 62.346 62.100 -0.073 0.000 1.127 302 T CB 0.013 68.726 68.868 -0.258 0.000 0.905 302 T HN 0.204 nan 8.240 nan 0.000 0.490 303 G N -0.288 108.588 108.800 0.127 0.000 2.527 303 G HA2 0.438 4.390 3.960 -0.012 0.000 0.248 303 G HA3 0.438 4.390 3.960 -0.012 0.000 0.248 303 G C 0.937 175.680 174.900 -0.262 0.000 1.231 303 G CA -0.177 44.998 45.100 0.126 0.000 0.838 303 G HN 1.198 nan 8.290 nan 0.000 0.570 304 G N -1.015 107.271 108.800 -0.856 0.000 2.138 304 G HA2 0.278 4.231 3.960 -0.012 0.000 0.193 304 G HA3 0.278 4.231 3.960 -0.012 0.000 0.193 304 G C 1.218 175.558 174.900 -0.934 0.000 0.998 304 G CA 0.786 45.231 45.100 -1.092 0.000 0.668 304 G HN 2.556 nan 8.290 nan 0.000 0.516 305 G N -0.895 107.428 108.800 -0.795 0.000 2.232 305 G HA2 -0.036 3.917 3.960 -0.012 0.000 0.226 305 G HA3 -0.036 3.917 3.960 -0.012 0.000 0.226 305 G C 1.822 176.580 174.900 -0.236 0.000 0.996 305 G CA 1.525 46.316 45.100 -0.515 0.000 0.626 305 G HN 2.225 nan 8.290 nan 0.000 0.509 306 S N 0.557 116.159 115.700 -0.163 0.000 2.442 306 S HA -0.051 4.412 4.470 -0.012 0.000 0.236 306 S C 2.243 176.864 174.600 0.036 0.000 1.007 306 S CA 2.267 60.446 58.200 -0.035 0.000 0.965 306 S CB -0.706 62.511 63.200 0.028 0.000 0.773 306 S HN 1.557 nan 8.310 nan 0.000 0.504 307 T N -2.973 111.590 114.554 0.014 0.000 3.148 307 T HA 0.471 4.814 4.350 -0.012 0.000 0.253 307 T C 1.605 176.392 174.700 0.146 0.000 1.134 307 T CA 0.792 62.932 62.100 0.067 0.000 1.051 307 T CB -0.280 68.610 68.868 0.036 0.000 0.959 307 T HN 1.167 nan 8.240 nan 0.000 0.525 308 G N 0.836 109.677 108.800 0.068 0.000 2.213 308 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.226 308 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.226 308 G C -0.069 174.828 174.900 -0.005 0.000 0.992 308 G CA -0.127 45.015 45.100 0.070 0.000 0.632 308 G HN 0.626 nan 8.290 nan 0.000 0.511 309 K N -0.673 119.665 120.400 -0.103 0.000 2.385 309 K HA 0.613 4.925 4.320 -0.012 0.000 0.248 309 K C 0.409 176.846 176.600 -0.272 0.000 0.955 309 K CA -1.058 55.079 56.287 -0.251 0.000 0.816 309 K CB 1.744 33.925 32.500 -0.532 0.000 1.250 309 K HN -0.018 nan 8.250 nan 0.000 0.434 310 F N 0.681 120.382 119.950 -0.414 0.000 2.065 310 F HA -0.142 4.377 4.527 -0.013 0.000 0.298 310 F C 0.102 175.442 175.800 -0.767 0.000 1.112 310 F CA 1.649 59.269 58.000 -0.635 0.000 1.212 310 F CB 0.226 38.757 39.000 -0.781 0.000 0.975 310 F HN 0.464 nan 8.300 nan 0.000 0.476 311 W N -1.178 120.059 121.300 -0.105 0.000 2.478 311 W HA 0.534 5.186 4.660 -0.012 0.000 0.318 311 W C 0.924 177.150 176.519 -0.488 0.000 1.062 311 W CA -0.530 56.674 57.345 -0.236 0.000 1.210 311 W CB 1.054 30.421 29.460 -0.156 0.000 1.325 311 W HN -0.072 nan 8.180 nan 0.000 0.496 312 A N 1.919 124.652 122.820 -0.145 0.000 1.978 312 A HA -0.278 4.034 4.320 -0.012 0.000 0.220 312 A C 1.936 179.215 177.584 -0.508 0.000 1.170 312 A CA 2.035 53.940 52.037 -0.219 0.000 0.636 312 A CB -1.140 17.748 19.000 -0.186 0.000 0.810 312 A HN 0.853 nan 8.150 nan 0.000 0.448 313 H N -0.779 117.867 119.070 -0.707 0.000 2.489 313 H HA -0.022 4.527 4.556 -0.012 0.000 0.293 313 H C 1.393 176.100 175.328 -1.034 0.000 1.066 313 H CA 1.316 56.384 56.048 -1.633 0.000 1.305 313 H CB -0.448 28.364 29.762 -1.584 0.000 1.386 313 H HN 0.627 nan 8.280 nan 0.000 0.551 314 E N 0.580 120.023 120.200 -1.261 0.000 2.209 314 E HA -0.184 4.159 4.350 -0.012 0.000 0.196 314 E C 1.920 178.273 176.600 -0.411 0.000 0.993 314 E CA 0.769 56.750 56.400 -0.699 0.000 0.819 314 E CB -0.113 29.232 29.700 -0.590 0.000 0.745 314 E HN 0.668 nan 8.360 nan 0.000 0.477 315 H N -0.730 118.180 119.070 -0.267 0.000 2.422 315 H HA -0.158 4.391 4.556 -0.012 0.000 0.298 315 H C 1.624 177.053 175.328 0.169 0.000 1.098 315 H CA 1.109 57.138 56.048 -0.032 0.000 1.315 315 H CB -0.166 29.606 29.762 0.017 0.000 1.382 315 H HN 0.400 nan 8.280 nan 0.000 0.523 316 W N 0.284 121.664 121.300 0.134 0.000 2.392 316 W HA 0.072 4.724 4.660 -0.013 0.000 0.279 316 W C 1.662 178.247 176.519 0.109 0.000 1.225 316 W CA 1.182 58.615 57.345 0.146 0.000 1.233 316 W CB -0.893 28.670 29.460 0.171 0.000 1.122 316 W HN 0.366 nan 8.180 nan 0.000 0.561 317 G N 0.357 109.309 108.800 0.254 0.000 2.160 317 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.244 317 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.244 317 G C -0.159 174.836 174.900 0.159 0.000 1.022 317 G CA -0.141 45.053 45.100 0.157 0.000 0.741 317 G HN 0.178 nan 8.290 nan 0.000 0.508 318 L N -0.130 121.218 121.223 0.208 0.000 2.325 318 L HA 0.428 4.761 4.340 -0.012 0.000 0.279 318 L C 0.955 177.903 176.870 0.129 0.000 1.054 318 L CA -1.056 53.894 54.840 0.183 0.000 0.804 318 L CB 1.052 43.268 42.059 0.262 0.000 1.200 318 L HN -0.061 nan 8.230 nan 0.000 0.436 319 D N 0.272 120.727 120.400 0.092 0.000 2.224 319 D HA -0.084 4.549 4.640 -0.012 0.000 0.205 319 D C 0.305 176.642 176.300 0.062 0.000 0.965 319 D CA 1.277 55.315 54.000 0.062 0.000 0.852 319 D CB 0.211 41.039 40.800 0.046 0.000 0.947 319 D HN 0.420 nan 8.370 nan 0.000 0.494 320 D N -0.322 120.128 120.400 0.082 0.000 2.441 320 D HA 0.115 4.748 4.640 -0.012 0.000 0.287 320 D C -1.920 174.457 176.300 0.129 0.000 1.198 320 D CA -1.850 52.197 54.000 0.078 0.000 0.894 320 D CB 1.384 42.223 40.800 0.065 0.000 1.070 320 D HN -0.084 nan 8.370 nan 0.000 0.499 321 P HA 0.188 nan 4.420 nan 0.000 0.224 321 P C -0.047 177.463 177.300 0.350 0.000 1.157 321 P CA 0.428 63.702 63.100 0.290 0.000 0.799 321 P CB 0.674 32.487 31.700 0.188 0.000 0.809 322 A N -0.944 121.970 122.820 0.157 0.000 2.566 322 A HA 0.400 4.712 4.320 -0.012 0.000 0.290 322 A C -0.240 177.327 177.584 -0.027 0.000 1.071 322 A CA -0.459 51.672 52.037 0.156 0.000 0.658 322 A CB -0.025 18.946 19.000 -0.049 0.000 1.285 322 A HN -0.219 nan 8.150 nan 0.000 0.427 323 D N -0.788 119.531 120.400 -0.134 0.000 2.323 323 D HA 0.246 4.879 4.640 -0.012 0.000 0.218 323 D C 0.202 176.192 176.300 -0.517 0.000 0.973 323 D CA 1.473 55.228 54.000 -0.408 0.000 0.890 323 D CB 0.695 41.056 40.800 -0.730 0.000 1.011 323 D HN 0.285 nan 8.370 nan 0.000 0.499 324 V N 1.264 120.920 119.914 -0.429 0.000 2.841 324 V HA 0.427 4.540 4.120 -0.012 0.000 0.310 324 V C -0.630 175.324 176.094 -0.234 0.000 1.090 324 V CA -0.719 61.400 62.300 -0.301 0.000 0.930 324 V CB 3.055 34.618 31.823 -0.434 0.000 1.014 324 V HN -0.002 nan 8.190 nan 0.000 0.425 325 M N 4.063 123.602 119.600 -0.102 0.000 2.213 325 M HA 0.499 4.971 4.480 -0.012 0.000 0.286 325 M C -0.449 175.875 176.300 0.040 0.000 1.008 325 M CA -0.214 55.007 55.300 -0.132 0.000 0.937 325 M CB 2.124 34.541 32.600 -0.305 0.000 1.600 325 M HN 0.952 nan 8.290 nan 0.000 0.450 326 T N 1.608 116.142 114.554 -0.033 0.000 2.934 326 T HA 0.832 5.175 4.350 -0.012 0.000 0.283 326 T C -0.544 174.213 174.700 0.095 0.000 1.005 326 T CA -0.480 61.593 62.100 -0.045 0.000 1.041 326 T CB 1.240 70.013 68.868 -0.157 0.000 1.042 326 T HN 0.563 nan 8.240 nan 0.000 0.505 327 F N -1.801 118.201 119.950 0.088 0.000 2.686 327 F HA 0.884 5.404 4.527 -0.012 0.000 0.311 327 F C -0.385 175.500 175.800 0.141 0.000 1.128 327 F CA -1.036 57.070 58.000 0.176 0.000 0.946 327 F CB 1.351 40.559 39.000 0.346 0.000 1.336 327 F HN 0.892 nan 8.300 nan 0.000 0.457 328 S N -0.338 115.595 115.700 0.389 0.000 2.928 328 S HA 0.479 4.941 4.470 -0.012 0.000 0.297 328 S C -0.595 174.124 174.600 0.198 0.000 1.251 328 S CA -0.072 58.272 58.200 0.239 0.000 1.189 328 S CB 0.273 63.517 63.200 0.074 0.000 1.392 328 S HN 1.020 nan 8.310 nan 0.000 0.485 329 K N 0.147 120.603 120.400 0.094 0.000 4.777 329 K HA -0.310 4.002 4.320 -0.012 0.000 0.247 329 K C 1.168 177.778 176.600 0.016 0.000 0.718 329 K CA 1.660 57.965 56.287 0.030 0.000 0.778 329 K CB -1.589 30.919 32.500 0.012 0.000 0.780 329 K HN 0.497 nan 8.250 nan 0.000 0.811 330 K N 0.705 121.102 120.400 -0.005 0.000 2.127 330 K HA -0.042 4.270 4.320 -0.012 0.000 0.208 330 K C 1.939 178.532 176.600 -0.011 0.000 1.047 330 K CA 2.225 58.483 56.287 -0.049 0.000 0.927 330 K CB -0.043 32.391 32.500 -0.110 0.000 0.716 330 K HN 0.259 nan 8.250 nan 0.000 0.450 331 M N 0.096 119.743 119.600 0.078 0.000 2.659 331 M HA 0.027 4.499 4.480 -0.012 0.000 0.243 331 M C 0.519 176.893 176.300 0.123 0.000 1.111 331 M CA 0.752 56.130 55.300 0.129 0.000 1.070 331 M CB -0.389 32.380 32.600 0.282 0.000 1.525 331 M HN 0.203 nan 8.290 nan 0.000 0.517 332 M N -2.703 116.945 119.600 0.080 0.000 2.828 332 M HA -0.226 4.246 4.480 -0.012 0.000 0.155 332 M C 0.855 177.198 176.300 0.071 0.000 0.686 332 M CA 2.167 57.498 55.300 0.052 0.000 0.593 332 M CB -2.294 30.327 32.600 0.034 0.000 2.171 332 M HN 0.392 nan 8.290 nan 0.000 0.262 333 T N 1.232 115.859 114.554 0.122 0.000 2.944 333 T HA 0.677 5.020 4.350 -0.012 0.000 0.284 333 T C 0.542 175.363 174.700 0.202 0.000 1.010 333 T CA 0.210 62.388 62.100 0.129 0.000 1.025 333 T CB 1.774 70.716 68.868 0.125 0.000 1.079 333 T HN 0.575 nan 8.240 nan 0.000 0.516 334 G N -0.300 108.536 108.800 0.061 0.000 2.568 334 G HA2 0.729 4.682 3.960 -0.012 0.000 0.293 334 G HA3 0.729 4.682 3.960 -0.012 0.000 0.293 334 G C 0.204 174.853 174.900 -0.419 0.000 1.347 334 G CA -0.193 44.820 45.100 -0.145 0.000 1.039 334 G HN 1.364 nan 8.290 nan 0.000 0.523 335 G N -2.126 106.157 108.800 -0.862 0.000 2.350 335 G HA2 0.537 4.490 3.960 -0.012 0.000 0.282 335 G HA3 0.537 4.490 3.960 -0.012 0.000 0.282 335 G C -1.263 173.111 174.900 -0.876 0.000 1.314 335 G CA -0.200 44.429 45.100 -0.785 0.000 0.915 335 G HN 1.730 nan 8.290 nan 0.000 0.499 336 F N -2.048 117.586 119.950 -0.527 0.000 2.628 336 F HA 0.796 5.315 4.527 -0.013 0.000 0.309 336 F C -1.038 174.745 175.800 -0.028 0.000 1.108 336 F CA -1.805 56.045 58.000 -0.250 0.000 0.971 336 F CB 0.864 39.716 39.000 -0.246 0.000 1.279 336 F HN 0.449 nan 8.300 nan 0.000 0.441 337 F N 1.770 121.874 119.950 0.256 0.000 2.382 337 F HA 0.660 5.180 4.527 -0.012 0.000 0.331 337 F C 0.491 176.425 175.800 0.225 0.000 1.121 337 F CA 0.052 58.127 58.000 0.124 0.000 1.183 337 F CB 0.966 39.931 39.000 -0.060 0.000 1.207 337 F HN 0.813 nan 8.300 nan 0.000 0.555 338 H N -2.053 117.107 119.070 0.150 0.000 2.981 338 H HA 0.466 5.014 4.556 -0.013 0.000 0.327 338 H C -1.469 173.880 175.328 0.035 0.000 1.342 338 H CA -1.569 54.490 56.048 0.019 0.000 1.123 338 H CB 0.952 30.730 29.762 0.027 0.000 1.851 338 H HN 0.356 nan 8.280 nan 0.000 0.531 339 K N -0.088 120.362 120.400 0.083 0.000 2.319 339 K HA 0.139 4.452 4.320 -0.012 0.000 0.265 339 K C 1.387 178.090 176.600 0.171 0.000 1.000 339 K CA 0.536 56.892 56.287 0.115 0.000 0.943 339 K CB 0.687 33.304 32.500 0.195 0.000 0.950 339 K HN 0.866 nan 8.250 nan 0.000 0.485 340 E N 2.252 122.512 120.200 0.100 0.000 2.130 340 E HA -0.269 4.074 4.350 -0.012 0.000 0.196 340 E C 1.655 178.354 176.600 0.165 0.000 0.998 340 E CA 2.159 58.615 56.400 0.093 0.000 0.806 340 E CB -0.823 28.912 29.700 0.058 0.000 0.738 340 E HN 0.825 nan 8.360 nan 0.000 0.459 341 E N -1.383 118.931 120.200 0.189 0.000 2.338 341 E HA -0.057 4.286 4.350 -0.012 0.000 0.197 341 E C 1.374 178.038 176.600 0.107 0.000 1.007 341 E CA 0.871 57.359 56.400 0.145 0.000 0.849 341 E CB -0.345 29.431 29.700 0.126 0.000 0.774 341 E HN 0.565 nan 8.360 nan 0.000 0.506 342 F N 1.473 121.507 119.950 0.139 0.000 2.797 342 F HA 0.197 4.716 4.527 -0.013 0.000 0.302 342 F C 1.232 177.203 175.800 0.285 0.000 1.130 342 F CA -0.274 57.820 58.000 0.156 0.000 1.387 342 F CB 0.081 39.091 39.000 0.017 0.000 1.107 342 F HN -0.132 nan 8.300 nan 0.000 0.577 343 R N 2.675 123.423 120.500 0.412 0.000 2.480 343 R HA 0.049 4.382 4.340 -0.012 0.000 0.303 343 R C -2.398 174.055 176.300 0.254 0.000 0.985 343 R CA -1.385 54.916 56.100 0.335 0.000 1.051 343 R CB 0.024 30.445 30.300 0.203 0.000 0.935 343 R HN -0.076 nan 8.270 nan 0.000 0.410 344 P HA -0.066 nan 4.420 nan 0.000 0.264 344 P C -0.168 177.225 177.300 0.154 0.000 1.183 344 P CA 0.025 63.244 63.100 0.199 0.000 0.763 344 P CB 0.526 32.338 31.700 0.186 0.000 0.807 345 N N 1.952 120.738 118.700 0.144 0.000 2.331 345 N HA -0.044 4.688 4.740 -0.012 0.000 0.180 345 N C 0.142 175.710 175.510 0.097 0.000 1.019 345 N CA 0.657 53.769 53.050 0.102 0.000 0.881 345 N CB -0.150 38.383 38.487 0.076 0.000 0.972 345 N HN 0.385 nan 8.380 nan 0.000 0.435 346 A N 0.400 123.296 122.820 0.127 0.000 2.515 346 A HA 0.674 4.986 4.320 -0.012 0.000 0.296 346 A C -2.699 174.940 177.584 0.092 0.000 1.094 346 A CA -1.402 50.706 52.037 0.118 0.000 0.718 346 A CB 1.375 20.478 19.000 0.172 0.000 1.307 346 A HN 0.110 nan 8.150 nan 0.000 0.408 347 P HA 0.331 nan 4.420 nan 0.000 0.274 347 P C -0.660 176.609 177.300 -0.052 0.000 1.256 347 P CA 0.347 63.371 63.100 -0.127 0.000 0.795 347 P CB 0.036 31.531 31.700 -0.342 0.000 1.038 348 Y N -2.676 117.612 120.300 -0.020 0.000 4.668 348 Y HA -0.259 4.288 4.550 -0.005 0.000 0.234 348 Y C 1.758 177.656 175.900 -0.003 0.000 1.056 348 Y CA 0.646 58.649 58.100 -0.161 0.000 2.025 348 Y CB -1.914 36.384 38.460 -0.271 0.000 1.613 348 Y HN 0.374 nan 8.280 nan 0.000 0.653 349 R N -0.148 120.457 120.500 0.175 0.000 2.102 349 R HA 0.238 4.571 4.340 -0.012 0.000 0.208 349 R C 0.259 176.679 176.300 0.201 0.000 1.131 349 R CA 0.361 56.564 56.100 0.173 0.000 1.054 349 R CB 0.531 30.931 30.300 0.168 0.000 0.954 349 R HN 0.001 nan 8.270 nan 0.000 0.465 350 I N 1.783 122.481 120.570 0.214 0.000 2.291 350 I HA 0.300 4.463 4.170 -0.012 0.000 0.290 350 I C -0.789 175.497 176.117 0.282 0.000 1.050 350 I CA -0.190 61.242 61.300 0.221 0.000 1.245 350 I CB 0.413 38.535 38.000 0.203 0.000 1.405 350 I HN 0.027 nan 8.210 nan 0.000 0.478 351 F N 6.379 126.370 119.950 0.068 0.000 2.725 351 F HA 0.414 4.937 4.527 -0.008 0.000 0.311 351 F C -1.208 174.620 175.800 0.047 0.000 1.121 351 F CA -0.619 57.412 58.000 0.052 0.000 0.978 351 F CB 1.484 40.536 39.000 0.087 0.000 1.274 351 F HN 0.654 nan 8.300 nan 0.000 0.440 352 N N 0.124 118.611 118.700 -0.355 0.000 3.308 352 N HA 0.337 5.069 4.740 -0.012 0.000 0.276 352 N C -0.486 174.786 175.510 -0.396 0.000 1.533 352 N CA -0.225 52.731 53.050 -0.156 0.000 0.878 352 N CB 0.962 39.410 38.487 -0.065 0.000 1.566 352 N HN 0.287 nan 8.380 nan 0.000 0.546 353 T N -1.042 113.357 114.554 -0.258 0.000 2.622 353 T HA -0.090 4.252 4.350 -0.012 0.000 0.266 353 T C 0.287 174.815 174.700 -0.286 0.000 1.047 353 T CA 1.709 63.596 62.100 -0.354 0.000 1.159 353 T CB -0.267 68.197 68.868 -0.674 0.000 0.863 353 T HN 0.489 nan 8.240 nan 0.000 0.422 354 W N 0.141 121.354 121.300 -0.145 0.000 2.699 354 W HA 0.490 5.144 4.660 -0.010 0.000 0.265 354 W C 0.648 177.069 176.519 -0.164 0.000 1.210 354 W CA -0.549 56.716 57.345 -0.134 0.000 1.414 354 W CB -0.835 28.578 29.460 -0.079 0.000 1.043 354 W HN 0.118 nan 8.180 nan 0.000 0.599 355 L N 0.861 122.109 121.223 0.043 0.000 3.678 355 L HA -0.236 4.097 4.340 -0.012 0.000 0.425 355 L C 0.902 177.783 176.870 0.017 0.000 1.240 355 L CA 1.013 55.832 54.840 -0.036 0.000 0.876 355 L CB -1.901 40.074 42.059 -0.141 0.000 1.766 355 L HN 0.265 nan 8.230 nan 0.000 0.917 356 G N -0.887 107.947 108.800 0.056 0.000 2.466 356 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.218 356 G HA3 -0.032 3.921 3.960 -0.012 0.000 0.218 356 G C -0.948 173.954 174.900 0.003 0.000 1.237 356 G CA 0.131 45.253 45.100 0.036 0.000 0.954 356 G HN 0.461 nan 8.290 nan 0.000 0.580 357 D N -0.451 119.939 120.400 -0.017 0.000 2.804 357 D HA 0.506 5.138 4.640 -0.012 0.000 0.209 357 D C -1.853 174.417 176.300 -0.049 0.000 1.314 357 D CA -1.044 52.905 54.000 -0.085 0.000 0.894 357 D CB 1.793 42.509 40.800 -0.140 0.000 1.615 357 D HN 0.031 nan 8.370 nan 0.000 0.571 358 P HA -0.141 nan 4.420 nan 0.000 0.218 358 P C 1.395 178.613 177.300 -0.136 0.000 1.148 358 P CA 1.364 64.444 63.100 -0.033 0.000 0.822 358 P CB 0.226 31.899 31.700 -0.045 0.000 0.784 359 S N -0.768 114.792 115.700 -0.232 0.000 2.383 359 S HA -0.158 4.305 4.470 -0.012 0.000 0.229 359 S C 1.839 176.339 174.600 -0.165 0.000 1.030 359 S CA 1.045 59.017 58.200 -0.380 0.000 1.002 359 S CB -0.839 62.105 63.200 -0.427 0.000 0.829 359 S HN 0.022 nan 8.310 nan 0.000 0.467 360 K N 1.964 122.318 120.400 -0.076 0.000 2.103 360 K HA 0.140 4.453 4.320 -0.012 0.000 0.204 360 K C 1.767 178.360 176.600 -0.012 0.000 1.052 360 K CA 0.969 57.245 56.287 -0.018 0.000 0.945 360 K CB -0.879 31.621 32.500 0.000 0.000 0.722 360 K HN 0.409 nan 8.250 nan 0.000 0.443 361 N N 1.405 120.094 118.700 -0.019 0.000 2.166 361 N HA -0.141 4.591 4.740 -0.012 0.000 0.186 361 N C 1.743 177.228 175.510 -0.042 0.000 1.019 361 N CA 0.578 53.616 53.050 -0.020 0.000 0.856 361 N CB -0.416 38.064 38.487 -0.012 0.000 0.993 361 N HN 0.062 nan 8.380 nan 0.000 0.426 362 L N 0.925 122.107 121.223 -0.068 0.000 2.012 362 L HA -0.047 4.285 4.340 -0.012 0.000 0.210 362 L C 1.860 178.713 176.870 -0.029 0.000 1.073 362 L CA 1.415 56.213 54.840 -0.071 0.000 0.748 362 L CB -0.546 41.426 42.059 -0.145 0.000 0.891 362 L HN 0.110 nan 8.230 nan 0.000 0.431 363 L N -1.305 119.913 121.223 -0.008 0.000 2.056 363 L HA -0.186 4.146 4.340 -0.012 0.000 0.207 363 L C 2.511 179.377 176.870 -0.007 0.000 1.078 363 L CA 1.066 55.917 54.840 0.019 0.000 0.749 363 L CB -0.775 41.313 42.059 0.047 0.000 0.901 363 L HN 0.360 nan 8.230 nan 0.000 0.433 364 L N 0.428 121.645 121.223 -0.010 0.000 2.083 364 L HA -0.141 4.191 4.340 -0.012 0.000 0.209 364 L C 2.640 179.494 176.870 -0.028 0.000 1.083 364 L CA 1.908 56.740 54.840 -0.012 0.000 0.752 364 L CB -0.678 41.383 42.059 0.004 0.000 0.899 364 L HN 0.145 nan 8.230 nan 0.000 0.433 365 A N -0.730 122.069 122.820 -0.036 0.000 1.908 365 A HA -0.266 4.047 4.320 -0.012 0.000 0.218 365 A C 2.270 179.828 177.584 -0.044 0.000 1.181 365 A CA 1.864 53.873 52.037 -0.047 0.000 0.627 365 A CB -0.717 18.254 19.000 -0.048 0.000 0.818 365 A HN 0.539 nan 8.150 nan 0.000 0.445 366 E N -0.244 119.933 120.200 -0.038 0.000 2.106 366 E HA -0.080 4.263 4.350 -0.012 0.000 0.192 366 E C 1.851 178.404 176.600 -0.078 0.000 0.984 366 E CA 1.242 57.615 56.400 -0.046 0.000 0.806 366 E CB -0.393 29.289 29.700 -0.030 0.000 0.750 366 E HN 0.239 nan 8.360 nan 0.000 0.458 367 V N 0.703 120.570 119.914 -0.078 0.000 2.287 367 V HA -0.274 3.839 4.120 -0.012 0.000 0.248 367 V C 2.380 178.434 176.094 -0.067 0.000 1.053 367 V CA 1.943 64.182 62.300 -0.100 0.000 1.027 367 V CB -0.433 31.346 31.823 -0.074 0.000 0.646 367 V HN 0.326 nan 8.190 nan 0.000 0.447 368 I N 0.239 120.789 120.570 -0.034 0.000 2.226 368 I HA -0.261 3.901 4.170 -0.012 0.000 0.245 368 I C 2.509 178.602 176.117 -0.040 0.000 1.100 368 I CA 1.797 63.089 61.300 -0.014 0.000 1.374 368 I CB -0.534 37.434 38.000 -0.053 0.000 1.057 368 I HN 0.465 nan 8.210 nan 0.000 0.413 369 N N 1.435 120.104 118.700 -0.052 0.000 2.104 369 N HA -0.214 4.519 4.740 -0.012 0.000 0.190 369 N C 1.976 177.461 175.510 -0.042 0.000 1.024 369 N CA 1.366 54.388 53.050 -0.047 0.000 0.853 369 N CB 0.151 38.614 38.487 -0.041 0.000 1.008 369 N HN 0.181 nan 8.380 nan 0.000 0.424 370 I N 1.662 122.195 120.570 -0.061 0.000 2.179 370 I HA -0.216 3.946 4.170 -0.012 0.000 0.242 370 I C 2.388 178.481 176.117 -0.040 0.000 1.088 370 I CA 0.828 62.090 61.300 -0.063 0.000 1.357 370 I CB -1.001 36.902 38.000 -0.161 0.000 1.051 370 I HN 0.203 nan 8.210 nan 0.000 0.409 371 I N 0.702 121.248 120.570 -0.041 0.000 2.208 371 I HA -0.329 3.834 4.170 -0.012 0.000 0.245 371 I C 2.518 178.628 176.117 -0.011 0.000 1.097 371 I CA 1.521 62.808 61.300 -0.021 0.000 1.363 371 I CB -0.272 37.734 38.000 0.009 0.000 1.051 371 I HN 0.228 nan 8.210 nan 0.000 0.413 372 K N 0.324 120.714 120.400 -0.017 0.000 2.076 372 K HA -0.092 4.221 4.320 -0.012 0.000 0.204 372 K C 2.636 179.224 176.600 -0.021 0.000 1.051 372 K CA 1.346 57.619 56.287 -0.024 0.000 0.949 372 K CB -0.253 32.222 32.500 -0.042 0.000 0.726 372 K HN 0.263 nan 8.250 nan 0.000 0.443 373 R N 1.747 122.237 120.500 -0.018 0.000 2.092 373 R HA -0.062 4.271 4.340 -0.012 0.000 0.231 373 R C 1.682 177.980 176.300 -0.002 0.000 1.119 373 R CA 1.379 57.473 56.100 -0.010 0.000 0.970 373 R CB -0.711 29.586 30.300 -0.005 0.000 0.864 373 R HN 0.125 nan 8.270 nan 0.000 0.440 374 E N 0.158 120.359 120.200 0.003 0.000 2.465 374 E HA 0.036 4.379 4.350 -0.012 0.000 0.191 374 E C -0.423 176.178 176.600 0.001 0.000 1.053 374 E CA 0.338 56.744 56.400 0.011 0.000 0.869 374 E CB 0.059 29.778 29.700 0.031 0.000 0.977 374 E HN 0.587 nan 8.360 nan 0.000 0.483 375 D N 0.132 120.527 120.400 -0.008 0.000 2.723 375 D HA -0.202 4.430 4.640 -0.012 0.000 0.236 375 D C 0.597 176.889 176.300 -0.013 0.000 1.138 375 D CA 0.239 54.230 54.000 -0.015 0.000 0.676 375 D CB -1.261 39.527 40.800 -0.020 0.000 1.069 375 D HN 0.229 nan 8.370 nan 0.000 0.430 376 L N -0.416 120.800 121.223 -0.011 0.000 2.291 376 L HA -0.072 4.260 4.340 -0.012 0.000 0.214 376 L C 2.509 179.367 176.870 -0.021 0.000 1.120 376 L CA 0.451 55.284 54.840 -0.011 0.000 0.799 376 L CB -0.319 41.728 42.059 -0.021 0.000 0.925 376 L HN 0.323 nan 8.230 nan 0.000 0.446 377 L N -0.791 120.414 121.223 -0.030 0.000 1.994 377 L HA -0.192 4.141 4.340 -0.012 0.000 0.208 377 L C 2.710 179.576 176.870 -0.006 0.000 1.071 377 L CA 1.313 56.130 54.840 -0.037 0.000 0.745 377 L CB -0.650 41.385 42.059 -0.041 0.000 0.892 377 L HN 0.183 nan 8.230 nan 0.000 0.431 378 S N -0.108 115.590 115.700 -0.003 0.000 2.399 378 S HA -0.191 4.271 4.470 -0.012 0.000 0.231 378 S C 1.707 176.323 174.600 0.027 0.000 1.022 378 S CA 1.672 59.878 58.200 0.010 0.000 0.983 378 S CB -0.475 62.717 63.200 -0.012 0.000 0.803 378 S HN 0.448 nan 8.310 nan 0.000 0.480 379 N N 1.747 120.457 118.700 0.016 0.000 2.188 379 N HA -0.038 4.695 4.740 -0.012 0.000 0.184 379 N C 1.596 177.173 175.510 0.113 0.000 1.018 379 N CA 1.223 54.301 53.050 0.048 0.000 0.858 379 N CB -0.351 38.156 38.487 0.034 0.000 0.989 379 N HN 0.335 nan 8.380 nan 0.000 0.426 380 A N 0.246 123.115 122.820 0.082 0.000 1.930 380 A HA 0.099 4.411 4.320 -0.012 0.000 0.217 380 A C 2.337 179.985 177.584 0.107 0.000 1.175 380 A CA 1.620 53.713 52.037 0.094 0.000 0.627 380 A CB -1.179 17.842 19.000 0.036 0.000 0.815 380 A HN 0.437 nan 8.150 nan 0.000 0.443 381 A N -0.795 122.084 122.820 0.099 0.000 1.902 381 A HA -0.180 4.133 4.320 -0.012 0.000 0.217 381 A C 2.031 179.698 177.584 0.138 0.000 1.181 381 A CA 2.134 54.235 52.037 0.106 0.000 0.623 381 A CB -0.839 18.220 19.000 0.099 0.000 0.818 381 A HN 0.814 nan 8.150 nan 0.000 0.443 382 H N -0.601 118.491 119.070 0.037 0.000 2.307 382 H HA 0.176 4.724 4.556 -0.012 0.000 0.303 382 H C 2.178 177.520 175.328 0.023 0.000 1.073 382 H CA 1.804 57.869 56.048 0.028 0.000 1.338 382 H CB -0.239 29.537 29.762 0.023 0.000 1.389 382 H HN 0.357 nan 8.280 nan 0.000 0.503 383 A N 0.176 123.090 122.820 0.157 0.000 1.933 383 A HA -0.061 4.251 4.320 -0.012 0.000 0.218 383 A C 2.606 180.252 177.584 0.104 0.000 1.175 383 A CA 1.455 53.528 52.037 0.060 0.000 0.628 383 A CB -1.399 17.681 19.000 0.134 0.000 0.814 383 A HN 0.641 nan 8.150 nan 0.000 0.444 384 G N -0.628 108.243 108.800 0.118 0.000 2.408 384 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.217 384 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.217 384 G C 1.670 176.572 174.900 0.003 0.000 1.150 384 G CA 1.120 46.254 45.100 0.057 0.000 0.776 384 G HN 0.549 nan 8.290 nan 0.000 0.542 385 K N -0.227 120.169 120.400 -0.006 0.000 2.057 385 K HA -0.008 4.305 4.320 -0.012 0.000 0.207 385 K C 2.636 179.193 176.600 -0.072 0.000 1.049 385 K CA 0.976 57.245 56.287 -0.030 0.000 0.931 385 K CB -0.176 32.308 32.500 -0.026 0.000 0.714 385 K HN 0.199 nan 8.250 nan 0.000 0.440 386 V N 1.505 121.337 119.914 -0.135 0.000 2.343 386 V HA -0.249 3.864 4.120 -0.012 0.000 0.247 386 V C 2.171 178.193 176.094 -0.119 0.000 1.051 386 V CA 1.432 63.627 62.300 -0.174 0.000 1.036 386 V CB -0.425 31.201 31.823 -0.329 0.000 0.654 386 V HN 0.315 nan 8.190 nan 0.000 0.451 387 L N -0.114 121.061 121.223 -0.080 0.000 1.989 387 L HA -0.168 4.165 4.340 -0.012 0.000 0.211 387 L C 2.223 179.032 176.870 -0.101 0.000 1.071 387 L CA 2.094 56.885 54.840 -0.081 0.000 0.749 387 L CB -0.767 41.210 42.059 -0.135 0.000 0.890 387 L HN 0.285 nan 8.230 nan 0.000 0.431 388 L N -1.087 120.084 121.223 -0.087 0.000 2.093 388 L HA -0.154 4.178 4.340 -0.012 0.000 0.208 388 L C 2.321 179.178 176.870 -0.021 0.000 1.085 388 L CA 2.247 57.054 54.840 -0.055 0.000 0.755 388 L CB -0.884 41.161 42.059 -0.023 0.000 0.904 388 L HN 0.344 nan 8.230 nan 0.000 0.435 389 T N -0.723 113.821 114.554 -0.017 0.000 2.746 389 T HA -0.122 4.220 4.350 -0.012 0.000 0.267 389 T C 1.657 176.366 174.700 0.016 0.000 1.039 389 T CA 1.286 63.388 62.100 0.003 0.000 1.142 389 T CB -0.767 68.102 68.868 0.000 0.000 0.866 389 T HN 0.599 nan 8.240 nan 0.000 0.444 390 G N 1.060 109.869 108.800 0.015 0.000 2.408 390 G HA2 -0.087 3.866 3.960 -0.012 0.000 0.217 390 G HA3 -0.087 3.866 3.960 -0.012 0.000 0.217 390 G C 1.494 176.420 174.900 0.043 0.000 1.150 390 G CA 0.340 45.467 45.100 0.045 0.000 0.776 390 G HN 0.436 nan 8.290 nan 0.000 0.542 391 L N -0.134 121.098 121.223 0.015 0.000 2.093 391 L HA 0.023 4.356 4.340 -0.012 0.000 0.208 391 L C 2.854 179.720 176.870 -0.006 0.000 1.085 391 L CA 0.461 55.295 54.840 -0.010 0.000 0.755 391 L CB -0.345 41.694 42.059 -0.033 0.000 0.904 391 L HN 0.175 nan 8.230 nan 0.000 0.435 392 L N -0.371 120.859 121.223 0.011 0.000 2.083 392 L HA -0.239 4.093 4.340 -0.012 0.000 0.209 392 L C 2.219 179.108 176.870 0.031 0.000 1.083 392 L CA 1.340 56.194 54.840 0.024 0.000 0.752 392 L CB -0.494 41.584 42.059 0.030 0.000 0.899 392 L HN 0.295 nan 8.230 nan 0.000 0.433 393 D N 0.266 120.688 120.400 0.036 0.000 2.097 393 D HA -0.189 4.444 4.640 -0.012 0.000 0.195 393 D C 2.284 178.620 176.300 0.060 0.000 0.989 393 D CA 1.265 55.290 54.000 0.042 0.000 0.827 393 D CB -0.005 40.824 40.800 0.049 0.000 0.966 393 D HN 0.175 nan 8.370 nan 0.000 0.456 394 L N 0.038 121.314 121.223 0.088 0.000 2.131 394 L HA -0.161 4.172 4.340 -0.012 0.000 0.210 394 L C 2.671 179.638 176.870 0.162 0.000 1.092 394 L CA 1.138 56.079 54.840 0.169 0.000 0.759 394 L CB -0.554 41.597 42.059 0.155 0.000 0.903 394 L HN 0.257 nan 8.230 nan 0.000 0.435 395 Q N 0.231 120.072 119.800 0.067 0.000 2.084 395 Q HA -0.227 4.105 4.340 -0.012 0.000 0.202 395 Q C 2.277 178.309 176.000 0.053 0.000 0.978 395 Q CA 1.853 57.691 55.803 0.059 0.000 0.844 395 Q CB -0.069 28.689 28.738 0.033 0.000 0.898 395 Q HN 0.499 nan 8.270 nan 0.000 0.426 396 A N 0.502 123.340 122.820 0.030 0.000 1.969 396 A HA -0.142 4.171 4.320 -0.012 0.000 0.218 396 A C 1.996 179.547 177.584 -0.056 0.000 1.169 396 A CA 1.439 53.475 52.037 -0.002 0.000 0.635 396 A CB -0.281 18.718 19.000 -0.001 0.000 0.810 396 A HN 0.336 nan 8.150 nan 0.000 0.445 397 R N -2.680 117.768 120.500 -0.087 0.000 2.210 397 R HA 0.104 4.437 4.340 -0.012 0.000 0.203 397 R C -0.447 175.511 176.300 -0.570 0.000 1.010 397 R CA 0.688 56.597 56.100 -0.319 0.000 1.008 397 R CB 0.070 30.157 30.300 -0.354 0.000 0.923 397 R HN 0.592 nan 8.270 nan 0.000 0.469 398 Y N -0.380 119.926 120.300 0.009 0.000 2.477 398 Y HA 0.259 4.801 4.550 -0.012 0.000 0.340 398 Y C -1.861 174.019 175.900 -0.032 0.000 0.987 398 Y CA -2.036 56.064 58.100 0.001 0.000 1.127 398 Y CB 1.454 39.997 38.460 0.139 0.000 1.139 398 Y HN -0.017 nan 8.280 nan 0.000 0.637 399 P HA -0.204 nan 4.420 nan 0.000 0.226 399 P C 1.197 178.483 177.300 -0.023 0.000 1.153 399 P CA 1.241 64.351 63.100 0.017 0.000 0.777 399 P CB 0.417 32.112 31.700 -0.007 0.000 0.794 400 Q N -0.574 119.127 119.800 -0.166 0.000 2.369 400 Q HA -0.065 4.267 4.340 -0.012 0.000 0.206 400 Q C 1.252 177.084 176.000 -0.281 0.000 0.963 400 Q CA 1.287 56.899 55.803 -0.318 0.000 0.894 400 Q CB -0.842 27.562 28.738 -0.557 0.000 0.965 400 Q HN 0.333 nan 8.270 nan 0.000 0.475 401 F N -0.038 120.028 119.950 0.192 0.000 2.747 401 F HA 0.360 4.879 4.527 -0.012 0.000 0.305 401 F C 0.681 176.595 175.800 0.190 0.000 1.065 401 F CA -0.709 57.408 58.000 0.196 0.000 1.230 401 F CB 0.952 40.061 39.000 0.182 0.000 1.027 401 F HN -0.119 nan 8.300 nan 0.000 0.607 402 I N 1.322 122.073 120.570 0.303 0.000 2.436 402 I HA 0.382 4.545 4.170 -0.012 0.000 0.289 402 I C -0.153 176.067 176.117 0.172 0.000 1.010 402 I CA -0.592 60.839 61.300 0.219 0.000 1.098 402 I CB 1.230 39.258 38.000 0.046 0.000 1.266 402 I HN 0.001 nan 8.210 nan 0.000 0.434 403 S N 4.894 120.715 115.700 0.202 0.000 2.638 403 S HA 0.685 5.148 4.470 -0.012 0.000 0.274 403 S C -0.190 174.471 174.600 0.102 0.000 1.157 403 S CA -0.940 57.342 58.200 0.135 0.000 0.826 403 S CB 2.377 65.651 63.200 0.123 0.000 1.139 403 S HN 0.644 nan 8.310 nan 0.000 0.474 404 R N -0.366 120.145 120.500 0.019 0.000 3.525 404 R HA -0.110 4.223 4.340 -0.012 0.000 0.276 404 R C -0.569 175.536 176.300 -0.324 0.000 1.116 404 R CA 0.542 56.509 56.100 -0.222 0.000 0.745 404 R CB -2.482 27.707 30.300 -0.185 0.000 1.185 404 R HN 0.553 nan 8.270 nan 0.000 0.454 405 V N 1.903 121.748 119.914 -0.115 0.000 2.557 405 V HA 0.020 4.133 4.120 -0.012 0.000 0.301 405 V C 1.097 177.081 176.094 -0.184 0.000 1.026 405 V CA 0.905 63.182 62.300 -0.038 0.000 1.137 405 V CB 0.318 32.153 31.823 0.019 0.000 0.917 405 V HN 0.386 nan 8.190 nan 0.000 0.484 406 R N 3.609 124.027 120.500 -0.137 0.000 2.692 406 R HA 0.857 5.190 4.340 -0.012 0.000 0.269 406 R C -0.438 175.850 176.300 -0.019 0.000 1.030 406 R CA -0.569 55.416 56.100 -0.192 0.000 0.882 406 R CB 2.207 32.202 30.300 -0.510 0.000 1.250 406 R HN 0.936 nan 8.270 nan 0.000 0.465 407 G N 0.622 109.444 108.800 0.036 0.000 2.325 407 G HA2 0.397 4.349 3.960 -0.012 0.000 0.297 407 G HA3 0.397 4.349 3.960 -0.012 0.000 0.297 407 G C -1.968 173.111 174.900 0.298 0.000 1.448 407 G CA -1.023 44.252 45.100 0.293 0.000 0.838 407 G HN 0.606 nan 8.290 nan 0.000 0.579 408 R N -0.047 120.626 120.500 0.288 0.000 2.533 408 R HA 0.573 4.906 4.340 -0.012 0.000 0.288 408 R C 0.822 177.187 176.300 0.109 0.000 1.039 408 R CA 0.769 56.945 56.100 0.127 0.000 0.909 408 R CB 1.443 31.765 30.300 0.037 0.000 1.195 408 R HN 2.419 nan 8.270 nan 0.000 0.438 409 G N 1.485 110.326 108.800 0.068 0.000 2.596 409 G HA2 -0.431 3.522 3.960 -0.012 0.000 0.295 409 G HA3 -0.431 3.522 3.960 -0.012 0.000 0.295 409 G C 0.704 175.645 174.900 0.069 0.000 1.240 409 G CA 0.616 45.762 45.100 0.076 0.000 0.985 409 G HN 0.757 nan 8.290 nan 0.000 0.555 410 T N -2.264 112.321 114.554 0.051 0.000 3.148 410 T HA 0.325 4.668 4.350 -0.012 0.000 0.253 410 T C 1.217 175.904 174.700 -0.022 0.000 1.134 410 T CA 1.084 63.157 62.100 -0.045 0.000 1.051 410 T CB -0.011 68.767 68.868 -0.151 0.000 0.959 410 T HN 0.647 nan 8.240 nan 0.000 0.525 411 F N 2.741 122.661 119.950 -0.051 0.000 2.678 411 F HA 0.371 4.891 4.527 -0.013 0.000 0.358 411 F C -0.009 175.827 175.800 0.059 0.000 1.256 411 F CA -0.924 57.067 58.000 -0.015 0.000 1.278 411 F CB -0.802 38.180 39.000 -0.029 0.000 1.681 411 F HN 0.246 nan 8.300 nan 0.000 0.661 412 C N 1.029 120.389 119.300 0.101 0.000 2.630 412 C HA 0.895 5.347 4.460 -0.012 0.000 0.346 412 C C -0.107 175.030 174.990 0.246 0.000 1.245 412 C CA -0.443 58.664 59.018 0.148 0.000 1.804 412 C CB 1.495 29.199 27.740 -0.062 0.000 2.279 412 C HN 0.730 nan 8.230 nan 0.000 0.498 413 S N 0.144 115.996 115.700 0.252 0.000 2.627 413 S HA 0.850 5.313 4.470 -0.012 0.000 0.268 413 S C -1.216 173.529 174.600 0.242 0.000 1.130 413 S CA -0.732 57.580 58.200 0.186 0.000 0.819 413 S CB 1.069 64.295 63.200 0.044 0.000 1.100 413 S HN 1.381 nan 8.310 nan 0.000 0.465 414 F N -1.067 118.917 119.950 0.057 0.000 2.713 414 F HA 0.855 5.375 4.527 -0.012 0.000 0.311 414 F C -1.643 174.166 175.800 0.015 0.000 1.141 414 F CA -0.951 57.060 58.000 0.018 0.000 0.939 414 F CB 0.383 39.426 39.000 0.072 0.000 1.325 414 F HN 0.468 nan 8.300 nan 0.000 0.453 415 D N 0.720 121.244 120.400 0.206 0.000 2.277 415 D HA 0.555 5.188 4.640 -0.012 0.000 0.250 415 D C -0.150 176.316 176.300 0.276 0.000 1.032 415 D CA -0.083 53.990 54.000 0.121 0.000 0.947 415 D CB 1.988 42.842 40.800 0.090 0.000 1.159 415 D HN 0.838 nan 8.370 nan 0.000 0.460 416 T N -2.764 111.896 114.554 0.176 0.000 2.927 416 T HA 0.510 4.853 4.350 -0.012 0.000 0.286 416 T C -2.120 172.682 174.700 0.171 0.000 1.040 416 T CA -1.808 60.430 62.100 0.229 0.000 1.010 416 T CB 1.797 70.778 68.868 0.188 0.000 1.177 416 T HN -0.060 nan 8.240 nan 0.000 0.546 417 P HA 0.126 nan 4.420 nan 0.000 0.221 417 P C -0.288 177.080 177.300 0.113 0.000 1.150 417 P CA 1.102 64.296 63.100 0.155 0.000 0.800 417 P CB -0.112 31.703 31.700 0.191 0.000 0.787 418 D N -3.937 116.527 120.400 0.106 0.000 2.671 418 D HA 0.038 4.671 4.640 -0.012 0.000 0.273 418 D C 0.554 176.885 176.300 0.050 0.000 1.264 418 D CA -0.815 53.227 54.000 0.070 0.000 0.788 418 D CB 0.051 40.892 40.800 0.069 0.000 1.324 418 D HN -0.171 nan 8.370 nan 0.000 0.424 419 E N -0.152 120.064 120.200 0.027 0.000 2.118 419 E HA -0.251 4.091 4.350 -0.012 0.000 0.195 419 E C 1.380 177.984 176.600 0.006 0.000 0.992 419 E CA 1.683 58.086 56.400 0.004 0.000 0.804 419 E CB 0.072 29.769 29.700 -0.004 0.000 0.741 419 E HN 0.362 nan 8.360 nan 0.000 0.458 420 S N -0.151 115.565 115.700 0.027 0.000 2.368 420 S HA -0.092 4.371 4.470 -0.012 0.000 0.224 420 S C 1.947 176.577 174.600 0.049 0.000 1.029 420 S CA 0.960 59.179 58.200 0.032 0.000 0.988 420 S CB -0.203 63.022 63.200 0.041 0.000 0.838 420 S HN 0.341 nan 8.310 nan 0.000 0.462 421 I N 1.310 121.931 120.570 0.084 0.000 2.315 421 I HA -0.095 4.067 4.170 -0.012 0.000 0.248 421 I C 2.939 179.070 176.117 0.024 0.000 1.117 421 I CA 0.816 62.187 61.300 0.119 0.000 1.404 421 I CB -0.347 37.777 38.000 0.206 0.000 1.071 421 I HN 0.261 nan 8.210 nan 0.000 0.419 422 R N 1.467 121.973 120.500 0.010 0.000 2.080 422 R HA -0.186 4.147 4.340 -0.012 0.000 0.236 422 R C 1.880 178.134 176.300 -0.077 0.000 1.137 422 R CA 1.921 57.995 56.100 -0.044 0.000 0.943 422 R CB -0.640 29.623 30.300 -0.062 0.000 0.846 422 R HN 0.355 nan 8.270 nan 0.000 0.431 423 N N 0.550 119.212 118.700 -0.063 0.000 2.244 423 N HA -0.141 4.592 4.740 -0.012 0.000 0.183 423 N C 1.738 177.210 175.510 -0.063 0.000 1.016 423 N CA 1.088 54.092 53.050 -0.077 0.000 0.866 423 N CB -0.321 38.129 38.487 -0.061 0.000 0.980 423 N HN 0.099 nan 8.380 nan 0.000 0.430 424 K N 0.963 121.342 120.400 -0.036 0.000 2.057 424 K HA 0.110 4.423 4.320 -0.012 0.000 0.206 424 K C 2.236 178.780 176.600 -0.095 0.000 1.050 424 K CA 0.394 56.668 56.287 -0.021 0.000 0.935 424 K CB -0.601 31.940 32.500 0.068 0.000 0.715 424 K HN 0.228 nan 8.250 nan 0.000 0.439 425 L N 0.026 121.146 121.223 -0.171 0.000 2.093 425 L HA 0.018 4.351 4.340 -0.012 0.000 0.208 425 L C 2.510 179.350 176.870 -0.049 0.000 1.085 425 L CA 1.326 56.036 54.840 -0.216 0.000 0.755 425 L CB -0.349 41.588 42.059 -0.204 0.000 0.904 425 L HN 0.236 nan 8.230 nan 0.000 0.435 426 I N -0.997 119.533 120.570 -0.067 0.000 2.226 426 I HA -0.311 3.851 4.170 -0.012 0.000 0.245 426 I C 2.805 178.893 176.117 -0.048 0.000 1.100 426 I CA 1.482 62.736 61.300 -0.077 0.000 1.374 426 I CB -0.227 37.680 38.000 -0.155 0.000 1.057 426 I HN 0.233 nan 8.210 nan 0.000 0.413 427 S N 0.896 116.563 115.700 -0.054 0.000 2.383 427 S HA -0.102 4.361 4.470 -0.012 0.000 0.227 427 S C 2.037 176.626 174.600 -0.019 0.000 1.026 427 S CA 0.875 59.054 58.200 -0.035 0.000 0.981 427 S CB -0.048 63.131 63.200 -0.036 0.000 0.818 427 S HN 0.223 nan 8.310 nan 0.000 0.472 428 I N 2.233 122.785 120.570 -0.030 0.000 2.202 428 I HA -0.030 4.132 4.170 -0.012 0.000 0.242 428 I C 2.922 179.040 176.117 0.002 0.000 1.091 428 I CA 1.262 62.545 61.300 -0.028 0.000 1.368 428 I CB -2.015 35.938 38.000 -0.079 0.000 1.058 428 I HN 0.373 nan 8.210 nan 0.000 0.410 429 A N 0.842 123.687 122.820 0.042 0.000 1.908 429 A HA -0.240 4.073 4.320 -0.012 0.000 0.218 429 A C 2.564 180.204 177.584 0.094 0.000 1.181 429 A CA 1.709 53.822 52.037 0.126 0.000 0.627 429 A CB -0.710 18.429 19.000 0.232 0.000 0.818 429 A HN 0.321 nan 8.150 nan 0.000 0.445 430 R N -0.372 120.161 120.500 0.055 0.000 2.081 430 R HA -0.156 4.176 4.340 -0.012 0.000 0.235 430 R C 1.486 177.789 176.300 0.004 0.000 1.131 430 R CA 1.720 57.843 56.100 0.038 0.000 0.960 430 R CB -0.322 30.000 30.300 0.038 0.000 0.856 430 R HN 0.510 nan 8.270 nan 0.000 0.436 431 N N 0.573 119.271 118.700 -0.003 0.000 2.381 431 N HA -0.094 4.639 4.740 -0.012 0.000 0.182 431 N C 0.928 176.435 175.510 -0.005 0.000 1.025 431 N CA 0.881 53.920 53.050 -0.019 0.000 0.888 431 N CB 0.082 38.559 38.487 -0.018 0.000 0.965 431 N HN 0.121 nan 8.380 nan 0.000 0.438 432 K N -0.336 120.076 120.400 0.020 0.000 2.404 432 K HA 0.192 4.505 4.320 -0.012 0.000 0.194 432 K C 0.688 177.326 176.600 0.065 0.000 1.023 432 K CA 0.150 56.458 56.287 0.035 0.000 1.094 432 K CB 0.499 33.023 32.500 0.040 0.000 0.841 432 K HN 0.232 nan 8.250 nan 0.000 0.523 433 G N 0.681 109.520 108.800 0.065 0.000 2.138 433 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.193 433 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.193 433 G C -0.275 174.714 174.900 0.148 0.000 0.998 433 G CA -0.170 44.985 45.100 0.092 0.000 0.668 433 G HN 0.056 nan 8.290 nan 0.000 0.516 434 V N 1.636 121.640 119.914 0.151 0.000 2.482 434 V HA 0.537 4.650 4.120 -0.012 0.000 0.295 434 V C 0.498 176.665 176.094 0.121 0.000 1.026 434 V CA -0.735 61.675 62.300 0.184 0.000 0.856 434 V CB 1.749 33.763 31.823 0.319 0.000 1.001 434 V HN 0.324 nan 8.190 nan 0.000 0.424 435 M N 6.036 125.694 119.600 0.096 0.000 2.156 435 M HA 0.446 4.918 4.480 -0.012 0.000 0.345 435 M C -0.809 175.457 176.300 -0.057 0.000 1.398 435 M CA 0.223 55.567 55.300 0.074 0.000 1.148 435 M CB 0.419 33.111 32.600 0.153 0.000 1.663 435 M HN 0.500 nan 8.290 nan 0.000 0.464 436 L N 1.914 123.036 121.223 -0.170 0.000 2.313 436 L HA 0.867 5.199 4.340 -0.012 0.000 0.268 436 L C 0.595 177.106 176.870 -0.599 0.000 1.010 436 L CA -0.915 53.678 54.840 -0.413 0.000 0.814 436 L CB 1.918 43.703 42.059 -0.457 0.000 1.304 436 L HN 0.639 nan 8.230 nan 0.000 0.441 437 G N -0.782 107.525 108.800 -0.821 0.000 2.454 437 G HA2 0.645 4.598 3.960 -0.012 0.000 0.329 437 G HA3 0.645 4.598 3.960 -0.012 0.000 0.329 437 G C -0.853 173.642 174.900 -0.674 0.000 1.177 437 G CA -0.542 43.866 45.100 -1.155 0.000 0.951 437 G HN 0.735 nan 8.290 nan 0.000 0.485 438 G N -1.519 106.969 108.800 -0.520 0.000 2.432 438 G HA2 0.636 4.588 3.960 -0.012 0.000 0.331 438 G HA3 0.636 4.588 3.960 -0.012 0.000 0.331 438 G C -0.307 174.454 174.900 -0.232 0.000 1.170 438 G CA -0.132 44.765 45.100 -0.338 0.000 0.943 438 G HN 1.510 nan 8.290 nan 0.000 0.483 439 C N -0.731 118.455 119.300 -0.191 0.000 3.241 439 C HA 0.995 5.448 4.460 -0.012 0.000 0.312 439 C C 1.083 176.015 174.990 -0.098 0.000 1.350 439 C CA 0.116 59.060 59.018 -0.123 0.000 1.415 439 C CB 1.115 28.789 27.740 -0.109 0.000 1.770 439 C HN 2.497 nan 8.230 nan 0.000 0.466 440 G N 2.057 110.819 108.800 -0.065 0.000 2.575 440 G HA2 -0.213 3.739 3.960 -0.012 0.000 0.267 440 G HA3 -0.213 3.739 3.960 -0.012 0.000 0.267 440 G C -0.156 174.712 174.900 -0.052 0.000 1.264 440 G CA 1.107 46.181 45.100 -0.043 0.000 0.935 440 G HN 1.026 nan 8.290 nan 0.000 0.568 441 D N 0.436 120.816 120.400 -0.034 0.000 2.216 441 D HA 0.168 4.800 4.640 -0.012 0.000 0.208 441 D C 1.747 178.026 176.300 -0.036 0.000 0.960 441 D CA 1.464 55.446 54.000 -0.030 0.000 0.861 441 D CB 0.033 40.827 40.800 -0.009 0.000 0.985 441 D HN 0.736 nan 8.370 nan 0.000 0.493 442 K N -0.468 119.910 120.400 -0.037 0.000 2.665 442 K HA 0.350 4.662 4.320 -0.012 0.000 0.194 442 K C -0.577 175.979 176.600 -0.073 0.000 1.135 442 K CA -0.357 55.908 56.287 -0.036 0.000 1.089 442 K CB 0.847 33.353 32.500 0.010 0.000 0.817 442 K HN -0.168 nan 8.250 nan 0.000 0.506 443 S N 1.485 117.111 115.700 -0.123 0.000 2.565 443 S HA 0.521 4.983 4.470 -0.012 0.000 0.290 443 S C -0.095 174.294 174.600 -0.353 0.000 1.150 443 S CA -0.703 57.369 58.200 -0.212 0.000 1.058 443 S CB 1.258 64.368 63.200 -0.150 0.000 1.032 443 S HN 0.216 nan 8.310 nan 0.000 0.510 444 I N 3.147 123.343 120.570 -0.623 0.000 2.460 444 I HA 0.515 4.677 4.170 -0.012 0.000 0.298 444 I C 0.355 176.044 176.117 -0.713 0.000 0.989 444 I CA -0.678 60.168 61.300 -0.757 0.000 1.173 444 I CB 1.245 38.623 38.000 -1.037 0.000 1.338 444 I HN 0.586 nan 8.210 nan 0.000 0.456 445 R N 4.680 124.789 120.500 -0.651 0.000 2.854 445 R HA 0.640 4.972 4.340 -0.012 0.000 0.271 445 R C -2.105 173.775 176.300 -0.700 0.000 0.994 445 R CA -0.607 55.205 56.100 -0.480 0.000 0.945 445 R CB 1.819 31.927 30.300 -0.320 0.000 1.194 445 R HN 0.280 nan 8.270 nan 0.000 0.476 446 F N 0.796 120.531 119.950 -0.359 0.000 2.493 446 F HA 0.530 5.050 4.527 -0.012 0.000 0.329 446 F C 0.250 175.791 175.800 -0.432 0.000 1.126 446 F CA -0.902 56.860 58.000 -0.396 0.000 0.937 446 F CB 2.016 40.759 39.000 -0.429 0.000 1.146 446 F HN 0.290 nan 8.300 nan 0.000 0.442 447 R N 2.858 123.219 120.500 -0.231 0.000 2.644 447 R HA 0.305 4.637 4.340 -0.012 0.000 0.271 447 R C -3.073 173.061 176.300 -0.277 0.000 1.687 447 R CA -1.800 54.127 56.100 -0.290 0.000 1.655 447 R CB 0.816 30.942 30.300 -0.290 0.000 1.285 447 R HN 0.269 nan 8.270 nan 0.000 0.643 448 P HA 0.060 nan 4.420 nan 0.000 0.274 448 P C 0.486 177.619 177.300 -0.279 0.000 1.231 448 P CA -0.062 62.773 63.100 -0.441 0.000 0.790 448 P CB 0.656 31.733 31.700 -1.037 0.000 0.951 449 T N -0.513 113.916 114.554 -0.210 0.000 2.748 449 T HA 0.095 4.438 4.350 -0.012 0.000 0.304 449 T C 1.302 175.954 174.700 -0.080 0.000 1.041 449 T CA -0.300 61.703 62.100 -0.162 0.000 1.033 449 T CB -0.157 68.602 68.868 -0.182 0.000 0.995 449 T HN 0.204 nan 8.240 nan 0.000 0.536 450 L N 1.233 122.411 121.223 -0.074 0.000 2.610 450 L HA 0.086 4.418 4.340 -0.012 0.000 0.232 450 L C 1.951 178.838 176.870 0.027 0.000 1.149 450 L CA 0.157 54.979 54.840 -0.031 0.000 0.872 450 L CB -0.364 41.649 42.059 -0.077 0.000 0.992 450 L HN 0.754 nan 8.230 nan 0.000 0.447 451 V N -4.466 115.469 119.914 0.035 0.000 3.249 451 V HA 0.140 4.253 4.120 -0.012 0.000 0.338 451 V C 0.337 176.468 176.094 0.062 0.000 1.363 451 V CA -0.566 61.775 62.300 0.068 0.000 1.205 451 V CB -0.943 30.933 31.823 0.088 0.000 1.164 451 V HN 0.116 nan 8.190 nan 0.000 0.458 452 F N 3.359 123.239 119.950 -0.117 0.000 2.471 452 F HA 0.557 5.076 4.527 -0.012 0.000 0.365 452 F C 0.822 176.642 175.800 0.034 0.000 1.095 452 F CA -0.550 57.362 58.000 -0.147 0.000 1.174 452 F CB 0.338 39.240 39.000 -0.163 0.000 1.105 452 F HN 0.104 nan 8.300 nan 0.000 0.535 453 R N 3.838 124.221 120.500 -0.195 0.000 2.606 453 R HA 0.167 4.500 4.340 -0.012 0.000 0.249 453 R C 0.941 176.895 176.300 -0.576 0.000 1.127 453 R CA 0.002 55.939 56.100 -0.271 0.000 1.133 453 R CB 0.360 30.522 30.300 -0.229 0.000 1.243 453 R HN 0.708 nan 8.270 nan 0.000 0.558 454 D N -0.507 119.726 120.400 -0.279 0.000 2.178 454 D HA -0.187 4.445 4.640 -0.012 0.000 0.202 454 D C 1.560 177.686 176.300 -0.290 0.000 0.974 454 D CA 1.414 55.228 54.000 -0.310 0.000 0.841 454 D CB -0.489 40.203 40.800 -0.179 0.000 0.953 454 D HN 0.714 nan 8.370 nan 0.000 0.478 455 H N -0.353 118.627 119.070 -0.150 0.000 2.491 455 H HA -0.071 4.478 4.556 -0.012 0.000 0.290 455 H C 1.088 176.314 175.328 -0.171 0.000 1.050 455 H CA 1.334 57.332 56.048 -0.082 0.000 1.309 455 H CB -0.595 29.091 29.762 -0.126 0.000 1.392 455 H HN 0.335 nan 8.280 nan 0.000 0.554 456 H N 1.168 119.889 119.070 -0.582 0.000 2.363 456 H HA 0.126 4.674 4.556 -0.012 0.000 0.301 456 H C 2.665 177.876 175.328 -0.196 0.000 1.074 456 H CA 1.327 57.142 56.048 -0.387 0.000 1.354 456 H CB 0.053 29.405 29.762 -0.683 0.000 1.397 456 H HN 0.504 nan 8.280 nan 0.000 0.516 457 A N 1.206 123.818 122.820 -0.347 0.000 1.873 457 A HA -0.283 4.029 4.320 -0.012 0.000 0.218 457 A C 1.863 179.490 177.584 0.073 0.000 1.193 457 A CA 2.050 54.084 52.037 -0.004 0.000 0.629 457 A CB -0.714 18.185 19.000 -0.168 0.000 0.826 457 A HN 0.499 nan 8.150 nan 0.000 0.447 458 H N -0.772 118.342 119.070 0.074 0.000 2.353 458 H HA -0.076 4.472 4.556 -0.012 0.000 0.300 458 H C 2.170 177.569 175.328 0.118 0.000 1.090 458 H CA 1.437 57.535 56.048 0.084 0.000 1.327 458 H CB -0.607 29.187 29.762 0.052 0.000 1.383 458 H HN 0.448 nan 8.280 nan 0.000 0.508 459 L N 0.251 121.635 121.223 0.268 0.000 1.989 459 L HA -0.234 4.098 4.340 -0.012 0.000 0.211 459 L C 2.549 179.574 176.870 0.258 0.000 1.071 459 L CA 1.625 56.616 54.840 0.252 0.000 0.749 459 L CB -0.452 41.783 42.059 0.293 0.000 0.890 459 L HN 0.123 nan 8.230 nan 0.000 0.431 460 F N 0.655 120.726 119.950 0.203 0.000 2.069 460 F HA -0.264 4.256 4.527 -0.012 0.000 0.298 460 F C 2.164 178.089 175.800 0.209 0.000 1.113 460 F CA 1.800 59.927 58.000 0.212 0.000 1.214 460 F CB -0.531 38.606 39.000 0.228 0.000 0.978 460 F HN -0.018 nan 8.300 nan 0.000 0.474 461 L N 0.399 121.588 121.223 -0.057 0.000 2.127 461 L HA -0.256 4.077 4.340 -0.012 0.000 0.211 461 L C 2.153 178.976 176.870 -0.079 0.000 1.089 461 L CA 1.180 55.940 54.840 -0.134 0.000 0.757 461 L CB -0.823 41.293 42.059 0.094 0.000 0.899 461 L HN 0.251 nan 8.230 nan 0.000 0.434 462 N N 0.094 118.794 118.700 0.000 0.000 2.173 462 N HA -0.049 4.684 4.740 -0.012 0.000 0.184 462 N C 1.941 177.442 175.510 -0.014 0.000 1.025 462 N CA 1.115 54.177 53.050 0.020 0.000 0.852 462 N CB -0.107 38.416 38.487 0.060 0.000 0.998 462 N HN 0.270 nan 8.380 nan 0.000 0.427 463 I N 0.312 120.874 120.570 -0.013 0.000 2.127 463 I HA -0.287 3.876 4.170 -0.012 0.000 0.241 463 I C 2.060 178.142 176.117 -0.058 0.000 1.075 463 I CA 1.256 62.551 61.300 -0.008 0.000 1.334 463 I CB -0.296 37.742 38.000 0.062 0.000 1.040 463 I HN -0.027 nan 8.210 nan 0.000 0.405 464 F N 1.068 120.797 119.950 -0.369 0.000 2.234 464 F HA -0.222 4.298 4.527 -0.012 0.000 0.299 464 F C 2.898 178.540 175.800 -0.264 0.000 1.087 464 F CA 1.617 59.386 58.000 -0.384 0.000 1.340 464 F CB -0.336 38.227 39.000 -0.729 0.000 1.031 464 F HN -0.003 nan 8.300 nan 0.000 0.500 465 S N -0.257 115.374 115.700 -0.116 0.000 2.370 465 S HA -0.211 4.252 4.470 -0.012 0.000 0.226 465 S C 1.938 176.467 174.600 -0.117 0.000 1.033 465 S CA 1.899 60.050 58.200 -0.081 0.000 1.011 465 S CB -0.533 62.677 63.200 0.016 0.000 0.852 465 S HN 0.422 nan 8.310 nan 0.000 0.457 466 D N 0.965 121.303 120.400 -0.102 0.000 2.144 466 D HA -0.001 4.632 4.640 -0.012 0.000 0.200 466 D C 1.954 178.162 176.300 -0.153 0.000 0.978 466 D CA 1.030 54.981 54.000 -0.083 0.000 0.833 466 D CB -0.306 40.466 40.800 -0.046 0.000 0.961 466 D HN 0.468 nan 8.370 nan 0.000 0.470 467 I N 0.786 121.202 120.570 -0.258 0.000 2.208 467 I HA -0.250 3.912 4.170 -0.012 0.000 0.245 467 I C 2.386 178.243 176.117 -0.433 0.000 1.097 467 I CA 0.787 61.878 61.300 -0.349 0.000 1.363 467 I CB -0.081 37.623 38.000 -0.494 0.000 1.051 467 I HN -0.015 nan 8.210 nan 0.000 0.413 468 L N 0.114 120.969 121.223 -0.613 0.000 2.156 468 L HA -0.104 4.229 4.340 -0.012 0.000 0.208 468 L C 2.761 179.333 176.870 -0.497 0.000 1.095 468 L CA 0.915 55.287 54.840 -0.779 0.000 0.770 468 L CB -0.579 40.728 42.059 -1.254 0.000 0.914 468 L HN 0.212 nan 8.230 nan 0.000 0.439 469 A N -0.389 122.313 122.820 -0.197 0.000 1.969 469 A HA -0.181 4.131 4.320 -0.012 0.000 0.218 469 A C 1.692 179.319 177.584 0.072 0.000 1.169 469 A CA 1.646 53.743 52.037 0.101 0.000 0.635 469 A CB -0.275 18.794 19.000 0.116 0.000 0.810 469 A HN 0.307 nan 8.150 nan 0.000 0.445 470 D N -1.841 118.558 120.400 -0.001 0.000 2.350 470 D HA 0.164 4.796 4.640 -0.012 0.000 0.213 470 D C 0.373 176.699 176.300 0.042 0.000 1.031 470 D CA -0.102 53.907 54.000 0.014 0.000 0.861 470 D CB -0.059 40.733 40.800 -0.013 0.000 0.926 470 D HN 0.351 nan 8.370 nan 0.000 0.520 471 F N 0.000 119.846 119.950 -0.174 0.000 2.286 471 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 471 F CA 0.000 57.848 58.000 -0.253 0.000 1.383 471 F CB 0.000 38.656 39.000 -0.573 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574