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 1hjk_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DXAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD QAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.011 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 P HA 0.265 nan 4.420 nan 0.000 0.266 2 P C -0.678 176.609 177.300 -0.020 0.000 1.419 2 P CA 0.017 63.105 63.100 -0.020 0.000 1.112 2 P CB 0.326 32.009 31.700 -0.029 0.000 1.438 3 E N 3.192 123.386 120.200 -0.009 0.000 2.176 3 E HA 0.320 4.668 4.350 -0.003 0.000 0.267 3 E C -0.693 175.919 176.600 0.021 0.000 0.893 3 E CA -0.774 55.627 56.400 0.002 0.000 0.761 3 E CB 1.105 30.811 29.700 0.010 0.000 1.133 3 E HN 0.322 nan 8.360 nan 0.000 0.409 4 M N 6.194 125.811 119.600 0.028 0.000 2.162 4 M HA 0.271 4.749 4.480 -0.003 0.000 0.356 4 M C -2.089 174.347 176.300 0.225 0.000 1.303 4 M CA -1.507 53.835 55.300 0.069 0.000 1.116 4 M CB 0.900 33.451 32.600 -0.081 0.000 1.632 4 M HN 0.292 nan 8.290 nan 0.000 0.469 5 P HA 0.392 nan 4.420 nan 0.000 0.287 5 P C -1.223 176.170 177.300 0.156 0.000 1.270 5 P CA -0.567 62.626 63.100 0.155 0.000 0.844 5 P CB 1.208 32.955 31.700 0.077 0.000 1.068 6 V N 2.498 122.397 119.914 -0.024 0.000 2.472 6 V HA 0.240 4.358 4.120 -0.003 0.000 0.290 6 V C 0.845 176.934 176.094 -0.008 0.000 1.037 6 V CA -1.029 61.192 62.300 -0.130 0.000 0.908 6 V CB 0.898 32.592 31.823 -0.216 0.000 0.985 6 V HN 0.381 nan 8.190 nan 0.000 0.454 7 L N 4.870 126.118 121.223 0.041 0.000 2.562 7 L HA 0.109 4.447 4.340 -0.003 0.000 0.271 7 L C 1.634 178.555 176.870 0.084 0.000 1.167 7 L CA 0.063 54.939 54.840 0.060 0.000 0.917 7 L CB 0.308 42.431 42.059 0.108 0.000 1.187 7 L HN 0.833 nan 8.230 nan 0.000 0.482 8 E N 2.291 122.497 120.200 0.010 0.000 2.190 8 E HA -0.017 4.331 4.350 -0.003 0.000 0.191 8 E C 0.286 176.863 176.600 -0.039 0.000 0.978 8 E CA 0.362 56.781 56.400 0.032 0.000 0.839 8 E CB 0.271 29.976 29.700 0.008 0.000 0.787 8 E HN 0.538 nan 8.360 nan 0.000 0.473 9 N N 0.337 118.879 118.700 -0.263 0.000 2.571 9 N HA 0.113 4.851 4.740 -0.003 0.000 0.286 9 N C -0.543 174.540 175.510 -0.712 0.000 1.138 9 N CA -0.214 52.510 53.050 -0.544 0.000 0.859 9 N CB 1.203 39.535 38.487 -0.258 0.000 1.414 9 N HN -0.122 nan 8.380 nan 0.000 0.529 10 R N 0.813 120.460 120.500 -1.422 0.000 2.507 10 R HA 0.319 4.657 4.340 -0.003 0.000 0.298 10 R C 0.198 176.206 176.300 -0.487 0.000 0.999 10 R CA -0.272 55.356 56.100 -0.786 0.000 1.082 10 R CB 0.236 30.216 30.300 -0.532 0.000 1.246 10 R HN 0.506 nan 8.270 nan 0.000 0.553 11 A N 0.927 123.472 122.820 -0.459 0.000 2.386 11 A HA 0.522 4.840 4.320 -0.003 0.000 0.248 11 A C 0.251 177.773 177.584 -0.104 0.000 1.082 11 A CA -0.144 51.812 52.037 -0.135 0.000 0.789 11 A CB 0.314 19.275 19.000 -0.065 0.000 1.025 11 A HN 0.322 nan 8.150 nan 0.000 0.490 12 A N 1.550 124.340 122.820 -0.050 0.000 2.540 12 A HA 0.213 4.531 4.320 -0.003 0.000 0.264 12 A C 1.201 178.756 177.584 -0.048 0.000 1.080 12 A CA -0.087 51.925 52.037 -0.043 0.000 0.776 12 A CB -0.065 18.919 19.000 -0.027 0.000 1.011 12 A HN 0.831 nan 8.150 nan 0.000 0.514 13 Q N 2.140 121.908 119.800 -0.053 0.000 2.112 13 Q HA -0.140 4.198 4.340 -0.003 0.000 0.206 13 Q C 1.312 177.290 176.000 -0.036 0.000 0.987 13 Q CA 2.149 57.922 55.803 -0.049 0.000 0.858 13 Q CB -0.295 28.415 28.738 -0.048 0.000 0.905 13 Q HN 0.936 nan 8.270 nan 0.000 0.420 14 G N -0.567 108.215 108.800 -0.030 0.000 3.418 14 G HA2 0.100 4.058 3.960 -0.003 0.000 0.179 14 G HA3 0.100 4.058 3.960 -0.003 0.000 0.179 14 G C -1.381 173.506 174.900 -0.022 0.000 1.212 14 G CA -0.316 44.769 45.100 -0.025 0.000 0.935 14 G HN 0.180 nan 8.290 nan 0.000 0.716 15 D N 1.186 121.574 120.400 -0.020 0.000 2.359 15 D HA 0.194 4.832 4.640 -0.003 0.000 0.250 15 D C 2.134 178.423 176.300 -0.017 0.000 1.264 15 D CA -0.153 53.836 54.000 -0.018 0.000 0.911 15 D CB 0.175 40.966 40.800 -0.016 0.000 1.056 15 D HN 0.383 nan 8.370 nan 0.000 0.499 16 I N 1.120 121.680 120.570 -0.018 0.000 2.502 16 I HA -0.197 3.971 4.170 -0.003 0.000 0.258 16 I C 1.767 177.875 176.117 -0.014 0.000 1.172 16 I CA 1.399 62.690 61.300 -0.016 0.000 1.430 16 I CB -0.701 37.289 38.000 -0.017 0.000 1.086 16 I HN 0.379 nan 8.210 nan 0.000 0.440 17 T N -1.125 113.421 114.554 -0.014 0.000 3.081 17 T HA 0.462 4.811 4.350 -0.003 0.000 0.255 17 T C 0.850 175.543 174.700 -0.011 0.000 1.113 17 T CA 0.177 62.269 62.100 -0.012 0.000 1.082 17 T CB -0.199 68.662 68.868 -0.012 0.000 0.939 17 T HN 0.455 nan 8.240 nan 0.000 0.506 18 A N 2.031 124.843 122.820 -0.012 0.000 2.282 18 A HA 0.716 5.034 4.320 -0.003 0.000 0.319 18 A C -2.664 174.913 177.584 -0.011 0.000 1.121 18 A CA -2.143 49.888 52.037 -0.011 0.000 0.836 18 A CB 0.269 19.262 19.000 -0.012 0.000 1.146 18 A HN 0.240 nan 8.150 nan 0.000 0.494 19 P HA 0.227 nan 4.420 nan 0.000 0.260 19 P C 0.947 178.240 177.300 -0.012 0.000 1.185 19 P CA 2.017 65.111 63.100 -0.010 0.000 0.763 19 P CB 0.437 32.131 31.700 -0.009 0.000 0.776 20 G N 3.264 112.057 108.800 -0.012 0.000 2.175 20 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.265 20 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.265 20 G C 1.175 176.065 174.900 -0.017 0.000 0.979 20 G CA 0.309 45.401 45.100 -0.014 0.000 0.663 20 G HN 0.730 nan 8.290 nan 0.000 0.533 21 G N -0.334 108.456 108.800 -0.017 0.000 2.650 21 G HA2 0.386 4.345 3.960 -0.003 0.000 0.214 21 G HA3 0.386 4.345 3.960 -0.003 0.000 0.214 21 G C 1.410 176.297 174.900 -0.022 0.000 1.136 21 G CA 1.536 46.625 45.100 -0.019 0.000 0.789 21 G HN 1.511 nan 8.290 nan 0.000 0.536 22 A N 0.019 122.827 122.820 -0.019 0.000 2.348 22 A HA 0.439 4.757 4.320 -0.003 0.000 0.224 22 A C 1.212 178.783 177.584 -0.021 0.000 1.227 22 A CA -0.498 51.527 52.037 -0.019 0.000 0.885 22 A CB 0.074 19.066 19.000 -0.014 0.000 0.933 22 A HN 0.284 nan 8.150 nan 0.000 0.506 23 R N -0.109 120.377 120.500 -0.024 0.000 2.643 23 R HA 0.263 4.601 4.340 -0.003 0.000 0.270 23 R C 0.694 176.970 176.300 -0.041 0.000 1.061 23 R CA 0.049 56.132 56.100 -0.027 0.000 1.107 23 R CB 0.449 30.733 30.300 -0.027 0.000 0.999 23 R HN 0.330 nan 8.270 nan 0.000 0.460 24 R N 1.419 121.892 120.500 -0.045 0.000 2.307 24 R HA 0.181 4.520 4.340 -0.003 0.000 0.200 24 R C 0.008 176.254 176.300 -0.090 0.000 0.893 24 R CA 0.231 56.287 56.100 -0.074 0.000 1.042 24 R CB 0.297 30.561 30.300 -0.060 0.000 1.059 24 R HN 0.344 nan 8.270 nan 0.000 0.530 25 L N -0.197 120.990 121.223 -0.061 0.000 2.334 25 L HA 0.326 4.664 4.340 -0.003 0.000 0.272 25 L C 1.404 178.244 176.870 -0.049 0.000 1.020 25 L CA -0.424 54.381 54.840 -0.057 0.000 0.812 25 L CB 1.821 43.858 42.059 -0.037 0.000 1.264 25 L HN -0.030 nan 8.230 nan 0.000 0.439 26 T N -2.868 111.657 114.554 -0.048 0.000 3.015 26 T HA 0.454 4.802 4.350 -0.003 0.000 0.250 26 T C 0.573 175.256 174.700 -0.028 0.000 1.057 26 T CA 0.326 62.403 62.100 -0.039 0.000 1.066 26 T CB 0.403 69.246 68.868 -0.042 0.000 0.959 26 T HN 0.762 nan 8.240 nan 0.000 0.488 27 G N 0.282 109.067 108.800 -0.026 0.000 2.619 27 G HA2 0.404 4.363 3.960 -0.003 0.000 0.305 27 G HA3 0.404 4.363 3.960 -0.003 0.000 0.305 27 G C -2.028 172.863 174.900 -0.015 0.000 1.330 27 G CA -0.618 44.471 45.100 -0.018 0.000 0.789 27 G HN 0.184 nan 8.290 nan 0.000 0.487 28 D N -0.001 120.393 120.400 -0.010 0.000 2.458 28 D HA 0.039 4.677 4.640 -0.003 0.000 0.243 28 D C 0.622 176.919 176.300 -0.005 0.000 1.146 28 D CA -0.057 53.939 54.000 -0.007 0.000 0.877 28 D CB 1.208 42.006 40.800 -0.004 0.000 1.176 28 D HN 0.213 nan 8.370 nan 0.000 0.461 29 Q N 2.330 122.129 119.800 -0.002 0.000 2.331 29 Q HA -0.059 4.279 4.340 -0.003 0.000 0.203 29 Q C 1.932 177.936 176.000 0.005 0.000 0.944 29 Q CA 0.621 56.425 55.803 0.002 0.000 0.892 29 Q CB -0.417 28.325 28.738 0.005 0.000 0.983 29 Q HN 0.639 nan 8.270 nan 0.000 0.482 30 T N 1.769 116.326 114.554 0.004 0.000 2.567 30 T HA -0.316 4.032 4.350 -0.003 0.000 0.261 30 T C 1.820 176.524 174.700 0.005 0.000 1.123 30 T CA 2.443 64.546 62.100 0.005 0.000 1.166 30 T CB -0.504 68.366 68.868 0.003 0.000 0.860 30 T HN 0.476 nan 8.240 nan 0.000 0.436 31 A N 1.459 124.281 122.820 0.003 0.000 1.902 31 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 31 A C 2.723 180.310 177.584 0.006 0.000 1.181 31 A CA 2.147 54.186 52.037 0.003 0.000 0.623 31 A CB -1.276 17.725 19.000 0.001 0.000 0.818 31 A HN 0.600 nan 8.150 nan 0.000 0.443 32 A N -0.583 122.242 122.820 0.009 0.000 1.865 32 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 32 A C 2.126 179.723 177.584 0.022 0.000 1.191 32 A CA 1.882 53.929 52.037 0.016 0.000 0.623 32 A CB -0.719 18.291 19.000 0.016 0.000 0.826 32 A HN 0.502 nan 8.150 nan 0.000 0.444 33 L N -0.337 120.898 121.223 0.019 0.000 2.012 33 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 33 L C 2.502 179.379 176.870 0.011 0.000 1.073 33 L CA 2.259 57.111 54.840 0.020 0.000 0.748 33 L CB -0.628 41.443 42.059 0.019 0.000 0.891 33 L HN 0.484 nan 8.230 nan 0.000 0.431 34 R N -1.009 119.495 120.500 0.007 0.000 2.328 34 R HA -0.136 4.202 4.340 -0.003 0.000 0.207 34 R C 0.825 177.123 176.300 -0.005 0.000 1.056 34 R CA 1.035 57.135 56.100 0.000 0.000 1.016 34 R CB -0.062 30.238 30.300 0.000 0.000 0.872 34 R HN 0.353 nan 8.270 nan 0.000 0.471 35 D N -1.284 119.116 120.400 0.000 0.000 2.379 35 D HA 0.043 4.681 4.640 -0.003 0.000 0.208 35 D C 0.309 176.604 176.300 -0.008 0.000 1.065 35 D CA 0.449 54.447 54.000 -0.003 0.000 0.848 35 D CB 0.748 41.552 40.800 0.007 0.000 0.949 35 D HN 0.140 nan 8.370 nan 0.000 0.509 36 S N -0.430 115.267 115.700 -0.005 0.000 2.574 36 S HA 0.295 4.764 4.470 -0.003 0.000 0.242 36 S C 0.469 175.034 174.600 -0.059 0.000 0.982 36 S CA -0.412 57.775 58.200 -0.022 0.000 0.977 36 S CB 0.350 63.572 63.200 0.038 0.000 0.814 36 S HN 0.040 nan 8.310 nan 0.000 0.464 37 L N 2.250 123.441 121.223 -0.052 0.000 2.280 37 L HA 0.668 5.006 4.340 -0.003 0.000 0.287 37 L C -0.180 176.640 176.870 -0.083 0.000 1.023 37 L CA -0.279 54.527 54.840 -0.057 0.000 0.819 37 L CB 1.582 43.624 42.059 -0.029 0.000 1.212 37 L HN 0.231 nan 8.230 nan 0.000 0.420 38 S N 0.912 116.538 115.700 -0.123 0.000 2.546 38 S HA 0.340 4.808 4.470 -0.003 0.000 0.272 38 S C -0.282 174.163 174.600 -0.259 0.000 1.140 38 S CA -0.758 57.344 58.200 -0.165 0.000 0.920 38 S CB 1.488 64.576 63.200 -0.187 0.000 1.083 38 S HN 0.691 nan 8.310 nan 0.000 0.476 39 D N 2.547 122.808 120.400 -0.230 0.000 2.349 39 D HA 0.094 4.732 4.640 -0.003 0.000 0.214 39 D C 0.549 176.582 176.300 -0.445 0.000 1.063 39 D CA -0.152 53.657 54.000 -0.318 0.000 0.847 39 D CB -0.042 40.743 40.800 -0.025 0.000 0.933 39 D HN 0.629 nan 8.370 nan 0.000 0.513 40 K N 0.774 120.971 120.400 -0.337 0.000 2.286 40 K HA 0.186 4.504 4.320 -0.003 0.000 0.256 40 K C -2.490 173.969 176.600 -0.235 0.000 0.999 40 K CA -1.364 54.796 56.287 -0.212 0.000 0.908 40 K CB -0.673 31.742 32.500 -0.142 0.000 0.981 40 K HN -0.091 nan 8.250 nan 0.000 0.500 41 P HA -0.005 nan 4.420 nan 0.000 0.269 41 P C -1.073 176.237 177.300 0.016 0.000 1.209 41 P CA -0.033 63.112 63.100 0.075 0.000 0.776 41 P CB 0.617 32.345 31.700 0.046 0.000 0.876 42 A N 2.945 125.815 122.820 0.084 0.000 2.309 42 A HA 0.178 4.497 4.320 -0.003 0.000 0.290 42 A C 1.383 178.964 177.584 -0.005 0.000 1.206 42 A CA -0.363 51.688 52.037 0.023 0.000 0.850 42 A CB -0.042 18.993 19.000 0.058 0.000 1.118 42 A HN 0.593 nan 8.150 nan 0.000 0.523 43 K N 1.895 122.275 120.400 -0.033 0.000 2.103 43 K HA -0.049 4.269 4.320 -0.003 0.000 0.204 43 K C -0.018 176.534 176.600 -0.081 0.000 1.052 43 K CA 1.085 57.354 56.287 -0.029 0.000 0.945 43 K CB -0.024 32.469 32.500 -0.012 0.000 0.722 43 K HN 0.851 nan 8.250 nan 0.000 0.443 44 N N -0.325 118.272 118.700 -0.172 0.000 2.455 44 N HA 0.375 5.114 4.740 -0.003 0.000 0.278 44 N C -1.114 174.220 175.510 -0.294 0.000 1.291 44 N CA -0.557 52.234 53.050 -0.431 0.000 0.780 44 N CB 2.002 39.908 38.487 -0.969 0.000 1.520 44 N HN -0.061 nan 8.380 nan 0.000 0.486 45 I N 1.221 121.599 120.570 -0.320 0.000 2.607 45 I HA 0.425 4.594 4.170 -0.003 0.000 0.290 45 I C -0.976 175.009 176.117 -0.220 0.000 1.129 45 I CA -0.535 60.683 61.300 -0.136 0.000 1.042 45 I CB 2.303 40.348 38.000 0.075 0.000 1.242 45 I HN 0.301 nan 8.210 nan 0.000 0.421 46 I N 6.810 127.294 120.570 -0.143 0.000 2.410 46 I HA 0.299 4.467 4.170 -0.003 0.000 0.286 46 I C -1.034 174.989 176.117 -0.156 0.000 1.009 46 I CA -0.648 60.570 61.300 -0.137 0.000 1.111 46 I CB 1.992 39.991 38.000 -0.001 0.000 1.262 46 I HN 0.278 nan 8.210 nan 0.000 0.443 47 L N 8.300 129.373 121.223 -0.249 0.000 2.295 47 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 47 L C -1.229 175.509 176.870 -0.220 0.000 1.018 47 L CA -0.268 54.443 54.840 -0.215 0.000 0.841 47 L CB 0.770 42.711 42.059 -0.197 0.000 1.218 47 L HN 0.355 nan 8.230 nan 0.000 0.424 48 L N 6.375 127.478 121.223 -0.200 0.000 2.275 48 L HA 0.475 4.813 4.340 -0.003 0.000 0.288 48 L C -0.259 176.465 176.870 -0.243 0.000 1.046 48 L CA -0.200 54.525 54.840 -0.191 0.000 0.805 48 L CB 1.386 43.348 42.059 -0.161 0.000 1.193 48 L HN 0.527 nan 8.230 nan 0.000 0.426 49 I N 2.696 123.128 120.570 -0.230 0.000 2.418 49 I HA 0.328 4.496 4.170 -0.003 0.000 0.287 49 I C 0.602 176.608 176.117 -0.185 0.000 1.008 49 I CA -0.311 60.832 61.300 -0.261 0.000 1.104 49 I CB 1.902 39.721 38.000 -0.301 0.000 1.264 49 I HN 0.580 nan 8.210 nan 0.000 0.438 50 G N 4.881 113.567 108.800 -0.189 0.000 2.404 50 G HA2 0.142 4.101 3.960 -0.003 0.000 0.316 50 G HA3 0.142 4.101 3.960 -0.003 0.000 0.316 50 G C -0.190 174.624 174.900 -0.144 0.000 1.074 50 G CA -0.311 44.696 45.100 -0.156 0.000 0.989 50 G HN 0.585 nan 8.290 nan 0.000 0.430 51 D N 2.062 122.398 120.400 -0.106 0.000 2.412 51 D HA 0.287 4.925 4.640 -0.003 0.000 0.257 51 D C 1.478 177.717 176.300 -0.102 0.000 1.217 51 D CA 1.547 55.481 54.000 -0.110 0.000 0.897 51 D CB 0.831 41.619 40.800 -0.019 0.000 1.132 51 D HN 0.767 nan 8.370 nan 0.000 0.493 52 G N 4.140 112.793 108.800 -0.246 0.000 2.159 52 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.256 52 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.256 52 G C 0.714 175.624 174.900 0.017 0.000 0.977 52 G CA 0.379 45.469 45.100 -0.016 0.000 0.652 52 G HN 0.580 nan 8.290 nan 0.000 0.531 53 M N 2.217 121.775 119.600 -0.071 0.000 3.237 53 M HA 0.465 4.943 4.480 -0.003 0.000 0.266 53 M C 1.083 177.366 176.300 -0.028 0.000 1.456 53 M CA 0.548 55.817 55.300 -0.053 0.000 1.593 53 M CB -0.714 31.827 32.600 -0.099 0.000 1.129 53 M HN 0.279 nan 8.290 nan 0.000 0.547 54 G N 1.985 110.801 108.800 0.026 0.000 2.535 54 G HA2 0.118 4.077 3.960 -0.003 0.000 0.282 54 G HA3 0.118 4.077 3.960 -0.003 0.000 0.282 54 G C -0.105 174.820 174.900 0.042 0.000 1.350 54 G CA -0.432 44.699 45.100 0.053 0.000 1.039 54 G HN 0.722 nan 8.290 nan 0.000 0.509 55 D N -0.850 119.583 120.400 0.056 0.000 2.178 55 D HA -0.082 4.556 4.640 -0.003 0.000 0.201 55 D C 2.456 178.787 176.300 0.052 0.000 0.980 55 D CA 1.429 55.460 54.000 0.052 0.000 0.842 55 D CB 0.173 41.007 40.800 0.058 0.000 0.948 55 D HN 0.232 nan 8.370 nan 0.000 0.472 56 S N -0.033 115.698 115.700 0.050 0.000 2.343 56 S HA -0.185 4.283 4.470 -0.003 0.000 0.219 56 S C 1.758 176.378 174.600 0.034 0.000 1.033 56 S CA 1.105 59.327 58.200 0.036 0.000 1.014 56 S CB -0.135 63.080 63.200 0.026 0.000 0.915 56 S HN 0.103 nan 8.310 nan 0.000 0.435 57 E N 1.235 121.453 120.200 0.031 0.000 2.130 57 E HA -0.121 4.227 4.350 -0.003 0.000 0.196 57 E C 1.869 178.497 176.600 0.046 0.000 0.998 57 E CA 1.351 57.764 56.400 0.022 0.000 0.806 57 E CB -0.336 29.369 29.700 0.008 0.000 0.738 57 E HN 0.594 nan 8.360 nan 0.000 0.459 58 I N 0.261 120.862 120.570 0.052 0.000 2.163 58 I HA -0.250 3.918 4.170 -0.003 0.000 0.240 58 I C 2.081 178.301 176.117 0.173 0.000 1.081 58 I CA 1.444 62.805 61.300 0.101 0.000 1.353 58 I CB -0.765 37.278 38.000 0.071 0.000 1.054 58 I HN 0.106 nan 8.210 nan 0.000 0.407 59 T N 1.222 115.842 114.554 0.110 0.000 2.684 59 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 59 T C 2.145 176.901 174.700 0.094 0.000 1.036 59 T CA 1.591 63.745 62.100 0.090 0.000 1.148 59 T CB -0.469 68.435 68.868 0.060 0.000 0.863 59 T HN 0.478 nan 8.240 nan 0.000 0.436 60 A N 1.718 124.590 122.820 0.087 0.000 1.873 60 A HA 0.024 4.342 4.320 -0.003 0.000 0.218 60 A C 2.685 180.360 177.584 0.153 0.000 1.193 60 A CA 2.176 54.269 52.037 0.094 0.000 0.629 60 A CB -1.282 17.752 19.000 0.056 0.000 0.826 60 A HN 0.543 nan 8.150 nan 0.000 0.447 61 A N -0.857 122.075 122.820 0.188 0.000 1.972 61 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 61 A C 2.239 180.016 177.584 0.322 0.000 1.169 61 A CA 1.682 53.891 52.037 0.286 0.000 0.635 61 A CB -0.477 18.699 19.000 0.294 0.000 0.810 61 A HN 0.574 nan 8.150 nan 0.000 0.446 62 R N -0.184 120.427 120.500 0.185 0.000 2.070 62 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 62 R C 1.910 178.165 176.300 -0.074 0.000 1.138 62 R CA 1.801 57.778 56.100 -0.205 0.000 0.936 62 R CB -0.354 29.839 30.300 -0.178 0.000 0.839 62 R HN 0.523 nan 8.270 nan 0.000 0.429 63 N N -0.043 118.673 118.700 0.026 0.000 2.061 63 N HA -0.241 4.497 4.740 -0.003 0.000 0.193 63 N C 1.490 177.041 175.510 0.068 0.000 1.030 63 N CA 1.577 54.648 53.050 0.035 0.000 0.856 63 N CB -0.727 37.794 38.487 0.057 0.000 1.023 63 N HN 0.324 nan 8.380 nan 0.000 0.424 64 Y N 0.981 121.306 120.300 0.041 0.000 2.092 64 Y HA -0.056 4.492 4.550 -0.003 0.000 0.282 64 Y C 2.245 178.184 175.900 0.065 0.000 1.126 64 Y CA 2.103 60.245 58.100 0.070 0.000 1.111 64 Y CB -0.545 38.002 38.460 0.145 0.000 0.987 64 Y HN 0.075 nan 8.280 nan 0.000 0.489 65 A N -0.763 122.273 122.820 0.359 0.000 2.119 65 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 65 A C 1.613 179.208 177.584 0.018 0.000 1.152 65 A CA 1.514 53.706 52.037 0.258 0.000 0.708 65 A CB -0.189 19.116 19.000 0.509 0.000 0.805 65 A HN 0.581 nan 8.150 nan 0.000 0.460 66 E N -1.779 118.356 120.200 -0.108 0.000 2.568 66 E HA 0.315 4.663 4.350 -0.003 0.000 0.220 66 E C 0.690 177.218 176.600 -0.120 0.000 0.869 66 E CA 0.707 57.008 56.400 -0.165 0.000 1.268 66 E CB 0.653 30.133 29.700 -0.367 0.000 1.252 66 E HN 0.731 nan 8.360 nan 0.000 0.606 67 G N 1.189 109.927 108.800 -0.104 0.000 2.663 67 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.686 67 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.686 67 G C 0.737 175.599 174.900 -0.064 0.000 1.246 67 G CA -0.095 44.960 45.100 -0.076 0.000 0.795 67 G HN 0.197 nan 8.290 nan 0.000 0.627 68 A N 0.151 122.948 122.820 -0.039 0.000 1.940 68 A HA 0.303 4.621 4.320 -0.003 0.000 0.219 68 A C 2.424 179.996 177.584 -0.021 0.000 1.176 68 A CA 2.598 54.620 52.037 -0.024 0.000 0.631 68 A CB -0.417 18.576 19.000 -0.012 0.000 0.814 68 A HN 2.394 nan 8.150 nan 0.000 0.446 69 G N -0.727 108.060 108.800 -0.023 0.000 3.702 69 G HA2 0.459 4.417 3.960 -0.003 0.000 0.288 69 G HA3 0.459 4.417 3.960 -0.003 0.000 0.288 69 G C 0.539 175.434 174.900 -0.009 0.000 1.193 69 G CA 0.465 45.557 45.100 -0.014 0.000 0.952 69 G HN 0.683 nan 8.290 nan 0.000 0.544 70 G N -0.431 108.355 108.800 -0.023 0.000 2.510 70 G HA2 0.578 4.537 3.960 -0.003 0.000 0.280 70 G HA3 0.578 4.537 3.960 -0.003 0.000 0.280 70 G C -1.263 173.679 174.900 0.071 0.000 1.386 70 G CA -0.792 44.295 45.100 -0.022 0.000 1.047 70 G HN 0.229 nan 8.290 nan 0.000 0.527 71 F N -1.753 118.087 119.950 -0.183 0.000 2.672 71 F HA 0.593 5.118 4.527 -0.003 0.000 0.311 71 F C -2.162 173.562 175.800 -0.127 0.000 1.113 71 F CA -1.957 55.971 58.000 -0.121 0.000 0.996 71 F CB 1.678 40.650 39.000 -0.048 0.000 1.286 71 F HN 0.270 nan 8.300 nan 0.000 0.441 72 F N 5.602 125.086 119.950 -0.776 0.000 2.388 72 F HA 0.447 4.972 4.527 -0.003 0.000 0.358 72 F C 1.192 176.481 175.800 -0.852 0.000 1.122 72 F CA -0.774 56.889 58.000 -0.562 0.000 1.056 72 F CB 1.745 40.534 39.000 -0.351 0.000 1.155 72 F HN 0.533 nan 8.300 nan 0.000 0.461 73 K N 1.847 122.089 120.400 -0.262 0.000 2.211 73 K HA -0.119 4.200 4.320 -0.003 0.000 0.204 73 K C 1.778 178.271 176.600 -0.178 0.000 1.047 73 K CA 1.281 57.444 56.287 -0.208 0.000 0.935 73 K CB 0.018 32.506 32.500 -0.020 0.000 0.728 73 K HN 0.857 nan 8.250 nan 0.000 0.452 74 G N 1.163 109.867 108.800 -0.161 0.000 2.618 74 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.222 74 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.222 74 G C 1.351 176.141 174.900 -0.183 0.000 1.520 74 G CA -0.054 44.949 45.100 -0.162 0.000 0.930 74 G HN 0.026 nan 8.290 nan 0.000 0.547 75 I N 1.611 122.041 120.570 -0.234 0.000 2.130 75 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 75 I C 2.007 178.060 176.117 -0.106 0.000 1.023 75 I CA 1.986 63.164 61.300 -0.204 0.000 1.293 75 I CB -0.287 37.515 38.000 -0.329 0.000 1.001 75 I HN 0.187 nan 8.210 nan 0.000 0.407 76 D N 0.541 120.881 120.400 -0.101 0.000 2.347 76 D HA 0.024 4.663 4.640 -0.003 0.000 0.215 76 D C 2.044 178.378 176.300 0.056 0.000 0.976 76 D CA 1.055 55.035 54.000 -0.033 0.000 0.884 76 D CB 0.090 40.856 40.800 -0.057 0.000 0.915 76 D HN 0.429 nan 8.370 nan 0.000 0.526 77 A N 0.552 123.348 122.820 -0.040 0.000 2.066 77 A HA 0.004 4.322 4.320 -0.003 0.000 0.218 77 A C 1.238 178.858 177.584 0.059 0.000 1.157 77 A CA 0.081 52.182 52.037 0.108 0.000 0.670 77 A CB -0.391 18.620 19.000 0.020 0.000 0.804 77 A HN 0.160 nan 8.150 nan 0.000 0.453 78 L N 1.295 122.532 121.223 0.022 0.000 2.534 78 L HA 0.078 4.416 4.340 -0.003 0.000 0.271 78 L C -0.933 175.990 176.870 0.088 0.000 1.178 78 L CA -1.062 53.809 54.840 0.050 0.000 0.907 78 L CB 0.425 42.506 42.059 0.036 0.000 1.164 78 L HN 0.212 nan 8.230 nan 0.000 0.482 79 P HA -0.091 nan 4.420 nan 0.000 0.219 79 P C 0.206 177.556 177.300 0.084 0.000 1.150 79 P CA 0.977 64.142 63.100 0.109 0.000 0.814 79 P CB 0.473 32.255 31.700 0.136 0.000 0.787 80 L N 1.374 122.647 121.223 0.083 0.000 2.264 80 L HA 0.311 4.649 4.340 -0.003 0.000 0.289 80 L C 0.548 177.441 176.870 0.039 0.000 1.044 80 L CA 0.134 55.006 54.840 0.054 0.000 0.807 80 L CB 1.081 43.166 42.059 0.044 0.000 1.192 80 L HN 0.047 nan 8.230 nan 0.000 0.425 81 T N -0.181 114.392 114.554 0.033 0.000 2.893 81 T HA 0.877 5.225 4.350 -0.003 0.000 0.291 81 T C -0.007 174.706 174.700 0.022 0.000 1.028 81 T CA -0.539 61.573 62.100 0.020 0.000 0.995 81 T CB 2.812 71.697 68.868 0.027 0.000 1.051 81 T HN 0.695 nan 8.240 nan 0.000 0.470 82 G N 0.655 109.462 108.800 0.011 0.000 2.976 82 G HA2 0.649 4.607 3.960 -0.003 0.000 0.276 82 G HA3 0.649 4.607 3.960 -0.003 0.000 0.276 82 G C -1.959 172.963 174.900 0.037 0.000 1.207 82 G CA -0.922 44.197 45.100 0.032 0.000 0.803 82 G HN 0.753 nan 8.290 nan 0.000 0.572 83 Q N -0.659 119.189 119.800 0.079 0.000 2.284 83 Q HA 0.517 4.855 4.340 -0.003 0.000 0.269 83 Q C -1.730 174.413 176.000 0.239 0.000 1.026 83 Q CA -0.751 55.128 55.803 0.127 0.000 0.831 83 Q CB 2.651 31.458 28.738 0.116 0.000 1.322 83 Q HN 0.742 nan 8.270 nan 0.000 0.419 84 Y N -0.947 119.416 120.300 0.104 0.000 2.462 84 Y HA 0.813 5.361 4.550 -0.003 0.000 0.346 84 Y C -0.524 175.459 175.900 0.139 0.000 0.976 84 Y CA -1.867 56.304 58.100 0.118 0.000 1.044 84 Y CB 0.543 39.075 38.460 0.119 0.000 1.230 84 Y HN 0.560 nan 8.280 nan 0.000 0.455 85 T N 0.507 115.101 114.554 0.067 0.000 2.910 85 T HA 0.400 4.748 4.350 -0.003 0.000 0.293 85 T C -0.377 174.168 174.700 -0.259 0.000 1.015 85 T CA -0.039 62.015 62.100 -0.077 0.000 1.094 85 T CB 0.329 69.261 68.868 0.106 0.000 0.968 85 T HN 0.944 nan 8.240 nan 0.000 0.521 86 H N -0.710 118.326 119.070 -0.056 0.000 2.665 86 H HA 0.307 4.861 4.556 -0.003 0.000 0.248 86 H C -0.311 174.972 175.328 -0.074 0.000 1.175 86 H CA -1.224 54.728 56.048 -0.161 0.000 0.952 86 H CB -1.309 28.405 29.762 -0.081 0.000 1.883 86 H HN 0.735 nan 8.280 nan 0.000 0.623 87 Y N 0.551 120.834 120.300 -0.029 0.000 2.550 87 Y HA 0.523 5.072 4.550 -0.003 0.000 0.343 87 Y C 0.386 176.277 175.900 -0.015 0.000 1.245 87 Y CA -0.745 57.357 58.100 0.004 0.000 1.462 87 Y CB 0.437 38.896 38.460 -0.001 0.000 1.340 87 Y HN 0.320 nan 8.280 nan 0.000 0.604 88 A N 3.833 126.717 122.820 0.107 0.000 2.420 88 A HA 0.848 5.166 4.320 -0.003 0.000 0.291 88 A C -0.970 176.639 177.584 0.041 0.000 1.228 88 A CA -1.137 50.907 52.037 0.012 0.000 0.933 88 A CB 0.679 19.678 19.000 -0.002 0.000 1.428 88 A HN 0.822 nan 8.150 nan 0.000 0.493 89 L N 0.330 121.557 121.223 0.006 0.000 2.354 89 L HA 0.388 4.726 4.340 -0.003 0.000 0.264 89 L C -0.038 176.832 176.870 0.001 0.000 1.008 89 L CA -0.856 53.985 54.840 0.001 0.000 0.819 89 L CB 1.732 43.792 42.059 0.001 0.000 1.339 89 L HN 0.783 nan 8.230 nan 0.000 0.420 90 N N 2.023 120.703 118.700 -0.034 0.000 2.411 90 N HA 0.013 4.751 4.740 -0.003 0.000 0.259 90 N C 0.619 176.104 175.510 -0.042 0.000 1.103 90 N CA 0.076 53.103 53.050 -0.038 0.000 0.954 90 N CB 1.385 39.836 38.487 -0.060 0.000 1.085 90 N HN 0.654 nan 8.380 nan 0.000 0.485 91 K N 3.679 124.043 120.400 -0.060 0.000 2.074 91 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 91 K C 1.396 177.907 176.600 -0.148 0.000 1.048 91 K CA 1.296 57.481 56.287 -0.171 0.000 0.926 91 K CB 0.193 32.393 32.500 -0.500 0.000 0.713 91 K HN 0.380 nan 8.250 nan 0.000 0.444 92 K N -0.106 120.224 120.400 -0.117 0.000 1.985 92 K HA -0.096 4.223 4.320 -0.003 0.000 0.210 92 K C 2.151 178.722 176.600 -0.049 0.000 1.047 92 K CA 2.089 58.328 56.287 -0.080 0.000 0.932 92 K CB -0.582 31.880 32.500 -0.064 0.000 0.716 92 K HN 0.501 nan 8.250 nan 0.000 0.439 93 T N -3.265 111.263 114.554 -0.044 0.000 3.069 93 T HA 0.220 4.568 4.350 -0.003 0.000 0.252 93 T C 1.228 175.914 174.700 -0.023 0.000 1.053 93 T CA 0.739 62.822 62.100 -0.028 0.000 0.964 93 T CB 0.300 69.151 68.868 -0.028 0.000 1.005 93 T HN 0.340 nan 8.240 nan 0.000 0.532 94 G N 1.531 110.312 108.800 -0.033 0.000 2.200 94 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.268 94 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.268 94 G C 0.024 174.911 174.900 -0.022 0.000 0.986 94 G CA 0.712 45.797 45.100 -0.026 0.000 0.677 94 G HN 0.674 nan 8.290 nan 0.000 0.532 95 K N 0.665 121.042 120.400 -0.039 0.000 2.118 95 K HA 0.454 4.772 4.320 -0.003 0.000 0.267 95 K C -2.257 174.275 176.600 -0.113 0.000 0.991 95 K CA -2.140 54.110 56.287 -0.062 0.000 0.916 95 K CB 1.020 33.483 32.500 -0.062 0.000 1.041 95 K HN -0.063 nan 8.250 nan 0.000 0.455 96 P HA -0.122 nan 4.420 nan 0.000 0.265 96 P C -1.077 175.891 177.300 -0.553 0.000 1.187 96 P CA 0.425 63.347 63.100 -0.296 0.000 0.766 96 P CB 0.409 31.816 31.700 -0.489 0.000 0.820 97 D N 2.285 122.457 120.400 -0.380 0.000 2.461 97 D HA 0.110 4.748 4.640 -0.003 0.000 0.240 97 D C 0.422 176.576 176.300 -0.243 0.000 1.094 97 D CA -0.490 53.317 54.000 -0.321 0.000 0.868 97 D CB 0.420 41.154 40.800 -0.109 0.000 1.062 97 D HN 0.229 nan 8.370 nan 0.000 0.530 98 Y N 1.523 121.857 120.300 0.057 0.000 2.315 98 Y HA -0.084 4.464 4.550 -0.003 0.000 0.288 98 Y C 1.169 177.130 175.900 0.102 0.000 1.154 98 Y CA 0.546 58.686 58.100 0.067 0.000 1.229 98 Y CB -0.065 38.406 38.460 0.019 0.000 0.980 98 Y HN 0.149 nan 8.280 nan 0.000 0.540 99 V N 0.418 120.439 119.914 0.179 0.000 2.350 99 V HA 0.252 4.370 4.120 -0.003 0.000 0.285 99 V C 0.213 176.348 176.094 0.068 0.000 1.014 99 V CA -0.957 61.430 62.300 0.145 0.000 0.831 99 V CB 1.360 33.237 31.823 0.090 0.000 1.000 99 V HN 0.042 nan 8.190 nan 0.000 0.433 100 T N 3.518 118.146 114.554 0.123 0.000 2.918 100 T HA 0.403 4.751 4.350 -0.003 0.000 0.283 100 T C -0.338 174.347 174.700 -0.025 0.000 1.001 100 T CA -0.546 61.598 62.100 0.072 0.000 1.041 100 T CB 1.043 70.016 68.868 0.175 0.000 1.028 100 T HN 0.934 nan 8.240 nan 0.000 0.511 104 A N 1.184 123.902 122.820 -0.169 0.000 1.902 104 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 104 A C 2.443 179.905 177.584 -0.204 0.000 1.181 104 A CA 2.893 54.806 52.037 -0.206 0.000 0.623 104 A CB -0.992 17.918 19.000 -0.151 0.000 0.818 104 A HN 1.512 nan 8.150 nan 0.000 0.443 105 S N 0.455 116.084 115.700 -0.118 0.000 2.356 105 S HA -0.025 4.443 4.470 -0.003 0.000 0.223 105 S C 2.159 176.531 174.600 -0.379 0.000 1.032 105 S CA 1.468 59.613 58.200 -0.091 0.000 1.005 105 S CB -0.897 62.371 63.200 0.115 0.000 0.867 105 S HN 0.936 nan 8.310 nan 0.000 0.449 106 A N 2.082 124.512 122.820 -0.650 0.000 1.865 106 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 106 A C 2.474 179.393 177.584 -1.109 0.000 1.191 106 A CA 2.362 53.504 52.037 -1.492 0.000 0.623 106 A CB -1.939 16.562 19.000 -0.831 0.000 0.826 106 A HN 0.561 nan 8.150 nan 0.000 0.444 107 T N 0.483 114.665 114.554 -0.620 0.000 2.649 107 T HA -0.221 4.127 4.350 -0.003 0.000 0.268 107 T C 2.151 176.576 174.700 -0.459 0.000 1.036 107 T CA 2.226 64.040 62.100 -0.476 0.000 1.157 107 T CB -0.665 67.981 68.868 -0.370 0.000 0.861 107 T HN 0.687 nan 8.240 nan 0.000 0.445 108 A N 1.457 124.039 122.820 -0.396 0.000 1.851 108 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 108 A C 2.159 179.652 177.584 -0.151 0.000 1.195 108 A CA 2.175 54.054 52.037 -0.264 0.000 0.622 108 A CB -1.348 17.543 19.000 -0.183 0.000 0.831 108 A HN 0.866 nan 8.150 nan 0.000 0.444 109 W N 1.610 122.911 121.300 0.002 0.000 2.392 109 W HA -0.092 4.567 4.660 -0.003 0.000 0.279 109 W C 1.895 178.516 176.519 0.170 0.000 1.225 109 W CA 1.733 59.147 57.345 0.115 0.000 1.233 109 W CB -1.087 28.469 29.460 0.161 0.000 1.122 109 W HN 0.371 nan 8.180 nan 0.000 0.561 110 S N -0.608 114.933 115.700 -0.265 0.000 2.528 110 S HA 0.016 4.484 4.470 -0.003 0.000 0.219 110 S C 1.444 176.029 174.600 -0.025 0.000 0.985 110 S CA 1.006 59.196 58.200 -0.016 0.000 0.914 110 S CB -0.830 62.250 63.200 -0.201 0.000 0.776 110 S HN 0.443 nan 8.310 nan 0.000 0.526 111 T N -4.612 109.676 114.554 -0.443 0.000 2.993 111 T HA 0.557 4.905 4.350 -0.003 0.000 0.260 111 T C 1.564 175.245 174.700 -1.700 0.000 0.939 111 T CA 0.694 62.251 62.100 -0.905 0.000 0.886 111 T CB 0.185 68.775 68.868 -0.463 0.000 1.209 111 T HN 1.096 nan 8.240 nan 0.000 0.518 112 G N 0.864 108.951 108.800 -1.188 0.000 2.217 112 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.246 112 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.246 112 G C 0.089 174.839 174.900 -0.249 0.000 0.990 112 G CA 0.092 44.761 45.100 -0.719 0.000 0.627 112 G HN 1.065 nan 8.290 nan 0.000 0.522 113 V N 1.281 120.966 119.914 -0.383 0.000 2.630 113 V HA 0.722 4.840 4.120 -0.003 0.000 0.305 113 V C 0.253 176.173 176.094 -0.290 0.000 1.046 113 V CA -1.053 61.058 62.300 -0.316 0.000 0.934 113 V CB 1.604 33.088 31.823 -0.566 0.000 1.003 113 V HN 0.210 nan 8.190 nan 0.000 0.451 114 K N 2.514 122.782 120.400 -0.220 0.000 2.102 114 K HA 0.557 4.875 4.320 -0.003 0.000 0.244 114 K C -0.216 176.262 176.600 -0.204 0.000 1.021 114 K CA -0.156 56.007 56.287 -0.207 0.000 0.913 114 K CB 1.541 33.943 32.500 -0.163 0.000 1.062 114 K HN 0.849 nan 8.250 nan 0.000 0.485 115 T N -0.358 114.086 114.554 -0.184 0.000 2.711 115 T HA 0.373 4.721 4.350 -0.003 0.000 0.302 115 T C -1.542 173.093 174.700 -0.108 0.000 1.373 115 T CA -0.769 61.224 62.100 -0.177 0.000 1.000 115 T CB 0.289 68.970 68.868 -0.311 0.000 1.483 115 T HN 0.414 nan 8.240 nan 0.000 0.499 116 Y N 1.229 121.464 120.300 -0.108 0.000 2.304 116 Y HA 0.622 5.170 4.550 -0.003 0.000 0.327 116 Y C 0.630 176.482 175.900 -0.079 0.000 1.209 116 Y CA -1.277 56.770 58.100 -0.088 0.000 1.299 116 Y CB 0.042 38.454 38.460 -0.080 0.000 1.249 116 Y HN 0.356 nan 8.280 nan 0.000 0.519 117 N N 1.292 120.030 118.700 0.064 0.000 2.412 117 N HA 0.243 4.982 4.740 -0.003 0.000 0.254 117 N C 1.128 176.636 175.510 -0.004 0.000 1.232 117 N CA 1.353 54.392 53.050 -0.020 0.000 0.880 117 N CB 0.929 39.404 38.487 -0.020 0.000 1.076 117 N HN 1.141 nan 8.380 nan 0.000 0.458 118 G N -0.566 108.186 108.800 -0.080 0.000 2.213 118 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.236 118 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.236 118 G C 0.212 175.015 174.900 -0.162 0.000 0.991 118 G CA 0.229 45.298 45.100 -0.053 0.000 0.629 118 G HN 0.916 nan 8.290 nan 0.000 0.517 119 A N -0.044 122.515 122.820 -0.434 0.000 2.322 119 A HA 0.834 5.152 4.320 -0.003 0.000 0.269 119 A C -0.084 177.289 177.584 -0.352 0.000 1.094 119 A CA 0.090 51.771 52.037 -0.594 0.000 0.807 119 A CB 0.671 18.917 19.000 -1.258 0.000 1.047 119 A HN 0.991 nan 8.150 nan 0.000 0.487 120 L N 1.134 122.198 121.223 -0.265 0.000 2.491 120 L HA 0.525 4.864 4.340 -0.003 0.000 0.267 120 L C 0.962 177.710 176.870 -0.203 0.000 0.971 120 L CA 0.215 54.917 54.840 -0.232 0.000 0.857 120 L CB 1.844 43.790 42.059 -0.188 0.000 1.226 120 L HN 1.285 nan 8.230 nan 0.000 0.408 121 G N 2.488 111.152 108.800 -0.228 0.000 2.168 121 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.263 121 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.263 121 G C -0.045 174.941 174.900 0.143 0.000 0.977 121 G CA 0.488 45.520 45.100 -0.113 0.000 0.659 121 G HN 0.750 nan 8.290 nan 0.000 0.533 122 V N -2.442 117.471 119.914 -0.002 0.000 3.102 122 V HA 0.902 5.021 4.120 -0.003 0.000 0.312 122 V C 0.019 176.081 176.094 -0.053 0.000 1.135 122 V CA -0.370 61.967 62.300 0.062 0.000 1.022 122 V CB 2.154 34.020 31.823 0.072 0.000 1.056 122 V HN 0.387 nan 8.190 nan 0.000 0.436 123 D N 1.752 122.171 120.400 0.033 0.000 2.539 123 D HA 0.312 4.950 4.640 -0.003 0.000 0.280 123 D C 1.403 177.729 176.300 0.043 0.000 1.208 123 D CA -0.211 53.750 54.000 -0.065 0.000 1.088 123 D CB 0.598 41.355 40.800 -0.072 0.000 1.149 123 D HN 0.795 nan 8.370 nan 0.000 0.596 124 I N -2.657 117.880 120.570 -0.055 0.000 2.567 124 I HA -0.166 4.003 4.170 -0.003 0.000 0.257 124 I C 0.952 176.992 176.117 -0.129 0.000 1.184 124 I CA 1.029 62.318 61.300 -0.018 0.000 1.451 124 I CB -0.612 37.272 38.000 -0.193 0.000 1.089 124 I HN 0.216 nan 8.210 nan 0.000 0.441 125 H N 2.050 121.191 119.070 0.118 0.000 2.539 125 H HA 0.180 4.734 4.556 -0.003 0.000 0.267 125 H C 0.206 175.592 175.328 0.097 0.000 0.982 125 H CA 0.491 56.587 56.048 0.079 0.000 1.146 125 H CB -0.235 29.564 29.762 0.063 0.000 1.382 125 H HN 0.567 nan 8.280 nan 0.000 0.577 126 E N 0.111 120.438 120.200 0.212 0.000 2.868 126 E HA -0.192 4.156 4.350 -0.003 0.000 0.278 126 E C 0.244 176.932 176.600 0.147 0.000 1.009 126 E CA 0.300 56.816 56.400 0.193 0.000 0.856 126 E CB -1.128 28.668 29.700 0.161 0.000 1.428 126 E HN 0.365 nan 8.360 nan 0.000 0.423 127 K N 1.841 122.344 120.400 0.172 0.000 2.227 127 K HA 0.163 4.481 4.320 -0.003 0.000 0.280 127 K C -0.269 176.412 176.600 0.134 0.000 1.041 127 K CA -0.567 55.788 56.287 0.113 0.000 0.905 127 K CB 0.783 33.354 32.500 0.118 0.000 1.068 127 K HN -0.121 nan 8.250 nan 0.000 0.470 128 D N 2.482 122.887 120.400 0.008 0.000 2.378 128 D HA 0.100 4.739 4.640 -0.003 0.000 0.238 128 D C -0.234 176.007 176.300 -0.098 0.000 1.180 128 D CA 0.658 54.638 54.000 -0.034 0.000 0.895 128 D CB 0.423 41.042 40.800 -0.302 0.000 1.192 128 D HN 0.443 nan 8.370 nan 0.000 0.438 129 H N -0.190 118.844 119.070 -0.060 0.000 3.029 129 H HA 0.249 4.804 4.556 -0.003 0.000 0.358 129 H C -2.471 172.869 175.328 0.020 0.000 1.129 129 H CA -1.395 54.622 56.048 -0.052 0.000 1.230 129 H CB 2.517 32.231 29.762 -0.079 0.000 1.827 129 H HN 0.213 nan 8.280 nan 0.000 0.530 130 P HA -0.002 nan 4.420 nan 0.000 0.276 130 P C 0.213 177.588 177.300 0.124 0.000 1.235 130 P CA -0.231 62.943 63.100 0.123 0.000 0.772 130 P CB 0.835 32.569 31.700 0.057 0.000 0.871 131 T N 0.532 115.167 114.554 0.135 0.000 2.913 131 T HA 0.099 4.447 4.350 -0.003 0.000 0.297 131 T C 1.362 176.101 174.700 0.065 0.000 1.029 131 T CA -0.602 61.536 62.100 0.063 0.000 1.104 131 T CB 0.371 69.234 68.868 -0.008 0.000 0.964 131 T HN 0.214 nan 8.240 nan 0.000 0.532 132 I N 2.564 123.181 120.570 0.079 0.000 2.236 132 I HA -0.133 4.036 4.170 -0.003 0.000 0.249 132 I C 2.059 177.970 176.117 -0.345 0.000 1.102 132 I CA 1.434 62.647 61.300 -0.144 0.000 1.365 132 I CB -0.561 37.278 38.000 -0.269 0.000 1.051 132 I HN 0.845 nan 8.210 nan 0.000 0.420 133 L N 0.280 121.313 121.223 -0.317 0.000 1.994 133 L HA -0.258 4.080 4.340 -0.003 0.000 0.208 133 L C 2.427 179.255 176.870 -0.071 0.000 1.071 133 L CA 1.933 56.646 54.840 -0.212 0.000 0.745 133 L CB -0.591 41.465 42.059 -0.005 0.000 0.892 133 L HN 0.267 nan 8.230 nan 0.000 0.431 134 E N -0.658 119.532 120.200 -0.017 0.000 2.130 134 E HA -0.293 4.055 4.350 -0.003 0.000 0.196 134 E C 2.159 178.760 176.600 0.002 0.000 0.998 134 E CA 2.037 58.451 56.400 0.024 0.000 0.806 134 E CB -0.188 29.553 29.700 0.068 0.000 0.738 134 E HN 0.561 nan 8.360 nan 0.000 0.459 135 M N -0.211 119.373 119.600 -0.027 0.000 2.200 135 M HA -0.076 4.403 4.480 -0.003 0.000 0.265 135 M C 2.400 178.670 176.300 -0.050 0.000 1.066 135 M CA 1.117 56.396 55.300 -0.035 0.000 1.127 135 M CB -0.034 32.540 32.600 -0.044 0.000 1.379 135 M HN 0.129 nan 8.290 nan 0.000 0.420 136 A N 0.632 123.400 122.820 -0.087 0.000 1.883 136 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 136 A C 2.158 179.751 177.584 0.014 0.000 1.186 136 A CA 1.974 53.986 52.037 -0.042 0.000 0.624 136 A CB -0.670 18.304 19.000 -0.042 0.000 0.822 136 A HN 0.415 nan 8.150 nan 0.000 0.444 137 K N -0.471 119.942 120.400 0.021 0.000 1.991 137 K HA -0.140 4.178 4.320 -0.003 0.000 0.212 137 K C 2.260 178.876 176.600 0.027 0.000 1.049 137 K CA 1.344 57.654 56.287 0.038 0.000 0.932 137 K CB -0.394 32.132 32.500 0.043 0.000 0.717 137 K HN 0.366 nan 8.250 nan 0.000 0.441 138 A N 1.073 123.903 122.820 0.018 0.000 1.917 138 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 138 A C 2.310 179.903 177.584 0.015 0.000 1.182 138 A CA 2.271 54.317 52.037 0.015 0.000 0.633 138 A CB -0.890 18.117 19.000 0.011 0.000 0.819 138 A HN 0.527 nan 8.150 nan 0.000 0.448 139 A N -2.298 120.529 122.820 0.011 0.000 2.015 139 A HA 0.324 4.642 4.320 -0.003 0.000 0.219 139 A C 2.027 179.625 177.584 0.024 0.000 1.163 139 A CA 1.784 53.829 52.037 0.013 0.000 0.646 139 A CB -0.807 18.196 19.000 0.005 0.000 0.806 139 A HN 2.023 nan 8.150 nan 0.000 0.448 140 G N -2.513 106.307 108.800 0.033 0.000 2.154 140 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.186 140 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.186 140 G C -0.018 174.919 174.900 0.060 0.000 1.000 140 G CA 0.018 45.143 45.100 0.041 0.000 0.664 140 G HN 0.383 nan 8.290 nan 0.000 0.513 141 L N 1.000 122.268 121.223 0.074 0.000 2.439 141 L HA 0.753 5.091 4.340 -0.003 0.000 0.261 141 L C 1.244 178.199 176.870 0.142 0.000 1.153 141 L CA -0.135 54.775 54.840 0.116 0.000 0.808 141 L CB 0.973 43.109 42.059 0.128 0.000 1.126 141 L HN 0.327 nan 8.230 nan 0.000 0.460 142 A N 0.514 123.448 122.820 0.190 0.000 2.332 142 A HA 0.625 4.943 4.320 -0.003 0.000 0.258 142 A C -0.090 177.631 177.584 0.229 0.000 1.087 142 A CA -0.121 52.014 52.037 0.163 0.000 0.802 142 A CB 0.212 19.280 19.000 0.113 0.000 1.042 142 A HN 0.720 nan 8.150 nan 0.000 0.489 143 T N -1.120 113.538 114.554 0.174 0.000 2.921 143 T HA 0.691 5.040 4.350 -0.003 0.000 0.297 143 T C -0.302 174.494 174.700 0.161 0.000 1.013 143 T CA 0.020 62.267 62.100 0.244 0.000 0.990 143 T CB 1.645 70.651 68.868 0.231 0.000 1.023 143 T HN 1.426 nan 8.240 nan 0.000 0.447 144 G N 1.365 110.263 108.800 0.163 0.000 2.617 144 G HA2 0.571 4.529 3.960 -0.003 0.000 0.306 144 G HA3 0.571 4.529 3.960 -0.003 0.000 0.306 144 G C -1.408 173.538 174.900 0.077 0.000 1.360 144 G CA -0.759 44.377 45.100 0.060 0.000 0.983 144 G HN 0.733 nan 8.290 nan 0.000 0.496 145 N N 1.330 120.072 118.700 0.071 0.000 2.491 145 N HA 0.518 5.256 4.740 -0.003 0.000 0.274 145 N C -1.391 174.143 175.510 0.041 0.000 1.023 145 N CA -0.285 52.812 53.050 0.078 0.000 0.902 145 N CB 2.001 40.548 38.487 0.101 0.000 1.267 145 N HN 0.216 nan 8.380 nan 0.000 0.503 146 V N 1.615 121.540 119.914 0.019 0.000 2.656 146 V HA 0.738 4.857 4.120 -0.003 0.000 0.307 146 V C -0.420 175.677 176.094 0.005 0.000 1.051 146 V CA -0.487 61.817 62.300 0.007 0.000 0.893 146 V CB 1.711 33.517 31.823 -0.029 0.000 0.999 146 V HN 0.722 nan 8.190 nan 0.000 0.426 147 S N 2.109 117.818 115.700 0.016 0.000 2.615 147 S HA 0.500 4.968 4.470 -0.003 0.000 0.269 147 S C 0.388 174.995 174.600 0.012 0.000 1.161 147 S CA 0.294 58.501 58.200 0.011 0.000 0.817 147 S CB 2.229 65.447 63.200 0.030 0.000 1.131 147 S HN 0.996 nan 8.310 nan 0.000 0.467 148 T N -0.158 114.395 114.554 -0.001 0.000 3.092 148 T HA 0.653 5.001 4.350 -0.003 0.000 0.258 148 T C 0.614 175.327 174.700 0.022 0.000 1.031 148 T CA 0.365 62.464 62.100 -0.002 0.000 0.925 148 T CB 0.113 68.959 68.868 -0.037 0.000 1.036 148 T HN 0.846 nan 8.240 nan 0.000 0.544 149 A N 1.253 124.094 122.820 0.035 0.000 2.420 149 A HA 0.696 5.014 4.320 -0.003 0.000 0.291 149 A C -0.253 177.369 177.584 0.064 0.000 1.228 149 A CA -0.952 51.116 52.037 0.052 0.000 0.933 149 A CB 0.614 19.647 19.000 0.055 0.000 1.428 149 A HN 0.506 nan 8.150 nan 0.000 0.493 150 E N -0.256 119.993 120.200 0.082 0.000 2.354 150 E HA 0.248 4.597 4.350 -0.003 0.000 0.269 150 E C 0.358 176.971 176.600 0.021 0.000 1.036 150 E CA -0.219 56.234 56.400 0.088 0.000 0.876 150 E CB 0.760 30.558 29.700 0.164 0.000 1.009 150 E HN 0.504 nan 8.360 nan 0.000 0.416 151 L N 2.312 123.552 121.223 0.028 0.000 2.261 151 L HA -0.242 4.097 4.340 -0.003 0.000 0.216 151 L C 1.604 178.401 176.870 -0.123 0.000 1.114 151 L CA 1.162 55.999 54.840 -0.005 0.000 0.777 151 L CB -0.266 41.831 42.059 0.063 0.000 0.910 151 L HN 0.509 nan 8.230 nan 0.000 0.440 152 Q N -0.842 118.796 119.800 -0.270 0.000 2.444 152 Q HA 0.022 4.361 4.340 -0.003 0.000 0.206 152 Q C 0.201 175.755 176.000 -0.743 0.000 0.948 152 Q CA 0.145 55.577 55.803 -0.620 0.000 0.946 152 Q CB -0.254 27.857 28.738 -1.046 0.000 1.027 152 Q HN 0.278 nan 8.270 nan 0.000 0.513 153 D N -0.600 119.587 120.400 -0.356 0.000 2.357 153 D HA 0.242 4.881 4.640 -0.003 0.000 0.242 153 D C 0.916 177.155 176.300 -0.102 0.000 1.153 153 D CA 0.395 54.310 54.000 -0.142 0.000 0.918 153 D CB 0.900 41.710 40.800 0.016 0.000 1.181 153 D HN 0.097 nan 8.370 nan 0.000 0.435 154 A N 1.688 124.490 122.820 -0.031 0.000 1.892 154 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 154 A C 2.082 179.641 177.584 -0.041 0.000 1.188 154 A CA 2.475 54.487 52.037 -0.042 0.000 0.631 154 A CB -1.043 17.951 19.000 -0.009 0.000 0.822 154 A HN 0.703 nan 8.150 nan 0.000 0.447 155 T N 0.308 114.881 114.554 0.031 0.000 2.674 155 T HA -0.082 4.266 4.350 -0.003 0.000 0.265 155 T C -0.085 174.672 174.700 0.095 0.000 1.039 155 T CA 1.682 63.845 62.100 0.105 0.000 1.150 155 T CB -1.143 67.838 68.868 0.188 0.000 0.864 155 T HN 0.550 nan 8.240 nan 0.000 0.427 156 P HA 0.147 nan 4.420 nan 0.000 0.217 156 P C 1.567 178.863 177.300 -0.006 0.000 1.154 156 P CA 1.158 64.288 63.100 0.050 0.000 0.841 156 P CB -0.206 31.513 31.700 0.032 0.000 0.790 157 A N 1.204 123.983 122.820 -0.068 0.000 1.917 157 A HA -0.134 4.185 4.320 -0.003 0.000 0.219 157 A C 2.488 179.989 177.584 -0.138 0.000 1.182 157 A CA 2.355 54.321 52.037 -0.119 0.000 0.633 157 A CB -1.702 17.193 19.000 -0.175 0.000 0.819 157 A HN 0.228 nan 8.150 nan 0.000 0.448 158 A N -0.723 122.008 122.820 -0.148 0.000 2.131 158 A HA -0.018 4.300 4.320 -0.003 0.000 0.220 158 A C 2.003 179.464 177.584 -0.206 0.000 1.158 158 A CA 1.423 53.328 52.037 -0.220 0.000 0.665 158 A CB -0.532 18.294 19.000 -0.290 0.000 0.795 158 A HN 0.516 nan 8.150 nan 0.000 0.460 159 L N -1.116 120.049 121.223 -0.096 0.000 2.270 159 L HA -0.047 4.291 4.340 -0.003 0.000 0.210 159 L C 1.738 178.571 176.870 -0.062 0.000 1.104 159 L CA 0.685 55.506 54.840 -0.032 0.000 0.804 159 L CB 0.125 42.244 42.059 0.100 0.000 0.937 159 L HN 0.319 nan 8.230 nan 0.000 0.450 160 V N -2.500 117.357 119.914 -0.094 0.000 3.484 160 V HA 0.371 4.490 4.120 -0.003 0.000 0.252 160 V C 0.777 176.787 176.094 -0.139 0.000 1.282 160 V CA 0.222 62.481 62.300 -0.067 0.000 1.104 160 V CB 0.065 31.877 31.823 -0.017 0.000 0.868 160 V HN 0.173 nan 8.190 nan 0.000 0.457 161 A N -0.104 122.566 122.820 -0.250 0.000 2.330 161 A HA 0.797 5.115 4.320 -0.003 0.000 0.329 161 A C -0.712 176.565 177.584 -0.511 0.000 1.135 161 A CA -0.410 51.472 52.037 -0.259 0.000 0.817 161 A CB 0.776 19.690 19.000 -0.143 0.000 1.269 161 A HN 0.492 nan 8.150 nan 0.000 0.469 162 H N 1.126 120.171 119.070 -0.043 0.000 3.036 162 H HA 0.460 5.015 4.556 -0.003 0.000 0.295 162 H C -0.954 174.357 175.328 -0.028 0.000 1.124 162 H CA -0.273 55.751 56.048 -0.041 0.000 1.507 162 H CB 0.909 30.658 29.762 -0.022 0.000 1.591 162 H HN 0.660 nan 8.280 nan 0.000 0.510 163 V N -0.261 119.672 119.914 0.031 0.000 3.102 163 V HA 0.420 4.538 4.120 -0.003 0.000 0.312 163 V C 1.224 177.333 176.094 0.026 0.000 1.135 163 V CA -0.750 61.570 62.300 0.033 0.000 1.022 163 V CB 1.854 33.683 31.823 0.009 0.000 1.056 163 V HN 0.620 nan 8.190 nan 0.000 0.436 164 T N -1.915 112.677 114.554 0.063 0.000 3.085 164 T HA 0.164 4.512 4.350 -0.003 0.000 0.263 164 T C 0.765 175.536 174.700 0.117 0.000 1.127 164 T CA 0.930 63.102 62.100 0.121 0.000 1.103 164 T CB -0.109 68.852 68.868 0.154 0.000 0.921 164 T HN 1.195 nan 8.240 nan 0.000 0.510 165 S N 0.672 116.409 115.700 0.061 0.000 2.614 165 S HA 0.366 4.834 4.470 -0.003 0.000 0.275 165 S C 1.049 175.670 174.600 0.034 0.000 1.161 165 S CA -1.036 57.198 58.200 0.057 0.000 0.969 165 S CB 1.414 64.656 63.200 0.071 0.000 1.059 165 S HN 0.460 nan 8.310 nan 0.000 0.482 166 R N 3.847 124.359 120.500 0.021 0.000 2.170 166 R HA -0.092 4.246 4.340 -0.003 0.000 0.242 166 R C 1.115 177.495 176.300 0.134 0.000 1.145 166 R CA 1.390 57.511 56.100 0.036 0.000 0.984 166 R CB -0.509 29.812 30.300 0.034 0.000 0.869 166 R HN 0.526 nan 8.270 nan 0.000 0.455 167 K N 0.593 121.068 120.400 0.126 0.000 2.360 167 K HA -0.029 4.290 4.320 -0.003 0.000 0.201 167 K C 0.511 177.214 176.600 0.172 0.000 1.046 167 K CA 0.858 57.232 56.287 0.144 0.000 0.945 167 K CB -0.028 32.504 32.500 0.053 0.000 0.750 167 K HN 0.231 nan 8.250 nan 0.000 0.464 168 c N 2.266 120.945 118.600 0.132 0.000 3.247 168 c HA 0.126 4.694 4.570 -0.003 0.000 0.573 168 c C 1.409 175.575 174.090 0.127 0.000 1.106 168 c CA -0.889 55.502 56.329 0.102 0.000 1.209 168 c CB -2.462 40.079 42.510 0.052 0.000 1.460 168 c HN 0.333 nan 8.230 nan 0.000 0.634 169 Y N 1.838 122.110 120.300 -0.047 0.000 2.165 169 Y HA 0.079 4.627 4.550 -0.003 0.000 0.286 169 Y C 1.833 177.671 175.900 -0.102 0.000 1.155 169 Y CA 1.983 60.041 58.100 -0.069 0.000 1.164 169 Y CB -0.243 38.180 38.460 -0.061 0.000 0.978 169 Y HN 0.586 nan 8.280 nan 0.000 0.513 170 G N -3.902 104.950 108.800 0.087 0.000 2.663 170 G HA2 0.335 4.293 3.960 -0.003 0.000 0.299 170 G HA3 0.335 4.293 3.960 -0.003 0.000 0.299 170 G C -2.223 172.676 174.900 -0.002 0.000 1.372 170 G CA -0.924 44.172 45.100 -0.007 0.000 0.781 170 G HN -0.273 nan 8.290 nan 0.000 0.491 171 P HA -0.296 nan 4.420 nan 0.000 0.227 171 P C 2.286 179.588 177.300 0.005 0.000 1.141 171 P CA 3.443 66.542 63.100 -0.002 0.000 0.964 171 P CB 0.153 31.852 31.700 -0.002 0.000 0.784 172 S N -1.698 114.003 115.700 0.002 0.000 2.362 172 S HA 0.021 4.489 4.470 -0.003 0.000 0.221 172 S C 2.111 176.712 174.600 0.002 0.000 1.032 172 S CA 0.924 59.125 58.200 0.001 0.000 0.973 172 S CB -1.430 61.767 63.200 -0.004 0.000 0.849 172 S HN 0.166 nan 8.310 nan 0.000 0.465 173 A N 2.190 125.012 122.820 0.003 0.000 1.883 173 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 173 A C 2.428 180.022 177.584 0.016 0.000 1.186 173 A CA 2.324 54.363 52.037 0.004 0.000 0.624 173 A CB -1.839 17.168 19.000 0.012 0.000 0.822 173 A HN 0.609 nan 8.150 nan 0.000 0.444 174 T N 0.238 114.806 114.554 0.022 0.000 2.652 174 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 174 T C 2.213 176.924 174.700 0.019 0.000 1.039 174 T CA 1.734 63.848 62.100 0.024 0.000 1.153 174 T CB -0.545 68.336 68.868 0.021 0.000 0.863 174 T HN 0.482 nan 8.240 nan 0.000 0.428 175 S N 1.736 117.445 115.700 0.014 0.000 2.374 175 S HA -0.220 4.248 4.470 -0.003 0.000 0.227 175 S C 2.233 176.839 174.600 0.010 0.000 1.037 175 S CA 1.835 60.042 58.200 0.012 0.000 1.024 175 S CB -0.387 62.819 63.200 0.009 0.000 0.861 175 S HN 0.868 nan 8.310 nan 0.000 0.456 176 E N 0.782 120.987 120.200 0.008 0.000 2.140 176 E HA -0.004 4.344 4.350 -0.003 0.000 0.191 176 E C 1.668 178.274 176.600 0.009 0.000 0.973 176 E CA 0.570 56.974 56.400 0.006 0.000 0.829 176 E CB -0.083 29.618 29.700 0.001 0.000 0.781 176 E HN 0.305 nan 8.360 nan 0.000 0.466 177 K N 0.006 120.414 120.400 0.014 0.000 2.308 177 K HA 0.165 4.483 4.320 -0.003 0.000 0.197 177 K C 0.320 176.936 176.600 0.027 0.000 1.049 177 K CA 0.341 56.639 56.287 0.019 0.000 0.991 177 K CB 0.773 33.287 32.500 0.023 0.000 0.836 177 K HN 0.115 nan 8.250 nan 0.000 0.500 178 c N 2.424 121.041 118.600 0.028 0.000 3.335 178 c HA 0.287 4.855 4.570 -0.003 0.000 0.217 178 c C -1.860 172.246 174.090 0.026 0.000 1.330 178 c CA -1.278 55.071 56.329 0.033 0.000 1.470 178 c CB 0.579 43.112 42.510 0.038 0.000 1.806 178 c HN 0.160 nan 8.230 nan 0.000 0.468 179 P HA -0.078 nan 4.420 nan 0.000 0.215 179 P C 1.733 179.045 177.300 0.019 0.000 1.157 179 P CA 1.619 64.729 63.100 0.017 0.000 0.868 179 P CB 0.121 31.829 31.700 0.013 0.000 0.788 180 G N -1.508 107.305 108.800 0.022 0.000 2.653 180 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.212 180 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.212 180 G C 1.081 175.996 174.900 0.026 0.000 1.138 180 G CA 0.594 45.708 45.100 0.022 0.000 0.782 180 G HN 0.353 nan 8.290 nan 0.000 0.535 181 N N -0.815 117.902 118.700 0.028 0.000 2.257 181 N HA 0.281 5.019 4.740 -0.003 0.000 0.200 181 N C 0.967 176.494 175.510 0.028 0.000 1.163 181 N CA -0.121 52.948 53.050 0.031 0.000 0.891 181 N CB 0.618 39.127 38.487 0.037 0.000 1.067 181 N HN 0.215 nan 8.380 nan 0.000 0.497 182 A N 1.108 123.943 122.820 0.024 0.000 2.548 182 A HA 0.022 4.340 4.320 -0.003 0.000 0.247 182 A C 1.231 178.829 177.584 0.023 0.000 1.067 182 A CA -0.151 51.899 52.037 0.022 0.000 0.757 182 A CB 0.113 19.124 19.000 0.018 0.000 0.996 182 A HN 0.199 nan 8.150 nan 0.000 0.504 183 L N 2.249 123.489 121.223 0.027 0.000 1.978 183 L HA -0.233 4.105 4.340 -0.003 0.000 0.218 183 L C 2.823 179.707 176.870 0.025 0.000 1.075 183 L CA 2.795 57.654 54.840 0.032 0.000 0.767 183 L CB -0.722 41.362 42.059 0.042 0.000 0.890 183 L HN 0.933 nan 8.230 nan 0.000 0.434 184 E N -0.447 119.766 120.200 0.022 0.000 2.209 184 E HA -0.304 4.044 4.350 -0.003 0.000 0.196 184 E C 1.710 178.317 176.600 0.012 0.000 0.993 184 E CA 1.575 57.985 56.400 0.016 0.000 0.819 184 E CB -0.377 29.332 29.700 0.014 0.000 0.745 184 E HN 0.423 nan 8.360 nan 0.000 0.477 185 K N -0.015 120.393 120.400 0.013 0.000 2.469 185 K HA 0.133 4.451 4.320 -0.003 0.000 0.201 185 K C 0.638 177.245 176.600 0.011 0.000 1.028 185 K CA 0.574 56.867 56.287 0.011 0.000 1.170 185 K CB -0.058 32.449 32.500 0.012 0.000 0.874 185 K HN 0.355 nan 8.250 nan 0.000 0.507 186 G N -0.094 108.714 108.800 0.013 0.000 2.160 186 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.251 186 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.251 186 G C 0.362 175.272 174.900 0.016 0.000 1.008 186 G CA -0.007 45.100 45.100 0.013 0.000 0.724 186 G HN 0.533 nan 8.290 nan 0.000 0.514 187 G N -1.025 107.787 108.800 0.020 0.000 2.588 187 G HA2 0.538 4.496 3.960 -0.003 0.000 0.281 187 G HA3 0.538 4.496 3.960 -0.003 0.000 0.281 187 G C 0.887 175.804 174.900 0.029 0.000 1.236 187 G CA 0.055 45.169 45.100 0.023 0.000 0.969 187 G HN 0.330 nan 8.290 nan 0.000 0.504 188 K N -0.329 120.090 120.400 0.032 0.000 2.366 188 K HA 0.280 4.598 4.320 -0.003 0.000 0.198 188 K C 1.162 177.790 176.600 0.047 0.000 1.044 188 K CA 0.743 57.055 56.287 0.041 0.000 0.973 188 K CB 0.015 32.542 32.500 0.044 0.000 0.767 188 K HN 0.913 nan 8.250 nan 0.000 0.475 189 G N 0.994 109.817 108.800 0.039 0.000 2.408 189 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.682 189 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.682 189 G C -0.441 174.471 174.900 0.019 0.000 1.303 189 G CA -0.460 44.659 45.100 0.031 0.000 0.966 189 G HN 0.184 nan 8.290 nan 0.000 0.560 190 S N -1.028 114.673 115.700 0.003 0.000 2.617 190 S HA 0.540 5.008 4.470 -0.003 0.000 0.259 190 S C 1.833 176.409 174.600 -0.040 0.000 1.301 190 S CA 0.139 58.331 58.200 -0.013 0.000 0.984 190 S CB 0.805 63.993 63.200 -0.021 0.000 0.954 190 S HN 0.923 nan 8.310 nan 0.000 0.572 191 I N 0.847 121.378 120.570 -0.065 0.000 2.179 191 I HA -0.179 3.990 4.170 -0.003 0.000 0.242 191 I C 2.682 178.710 176.117 -0.148 0.000 1.088 191 I CA 1.578 62.811 61.300 -0.112 0.000 1.357 191 I CB -1.025 36.873 38.000 -0.170 0.000 1.051 191 I HN 0.735 nan 8.210 nan 0.000 0.409 192 T N 0.309 114.740 114.554 -0.205 0.000 2.708 192 T HA -0.176 4.173 4.350 -0.003 0.000 0.266 192 T C 1.700 176.264 174.700 -0.227 0.000 1.037 192 T CA 1.446 63.350 62.100 -0.326 0.000 1.146 192 T CB -0.316 68.224 68.868 -0.546 0.000 0.865 192 T HN 0.445 nan 8.240 nan 0.000 0.435 193 E N 1.234 121.347 120.200 -0.144 0.000 2.106 193 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 193 E C 2.419 179.007 176.600 -0.019 0.000 0.984 193 E CA 0.795 57.156 56.400 -0.065 0.000 0.806 193 E CB -0.157 29.532 29.700 -0.019 0.000 0.750 193 E HN 0.564 nan 8.360 nan 0.000 0.458 194 Q N 0.468 120.257 119.800 -0.018 0.000 2.297 194 Q HA -0.058 4.280 4.340 -0.003 0.000 0.204 194 Q C 2.318 178.329 176.000 0.018 0.000 0.962 194 Q CA 0.500 56.314 55.803 0.018 0.000 0.879 194 Q CB 0.020 28.773 28.738 0.025 0.000 0.947 194 Q HN 0.330 nan 8.270 nan 0.000 0.462 195 L N 0.090 121.303 121.223 -0.017 0.000 2.072 195 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 195 L C 1.951 178.850 176.870 0.047 0.000 1.079 195 L CA 0.939 55.780 54.840 0.002 0.000 0.752 195 L CB -0.037 42.005 42.059 -0.029 0.000 0.906 195 L HN 0.185 nan 8.230 nan 0.000 0.436 196 L N 0.318 121.558 121.223 0.028 0.000 2.191 196 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 196 L C 2.137 179.109 176.870 0.170 0.000 1.103 196 L CA 0.687 55.582 54.840 0.092 0.000 0.769 196 L CB -0.640 41.431 42.059 0.019 0.000 0.908 196 L HN 0.400 nan 8.230 nan 0.000 0.438 197 N N 0.216 118.975 118.700 0.099 0.000 2.207 197 N HA -0.052 4.686 4.740 -0.003 0.000 0.182 197 N C 1.866 177.437 175.510 0.102 0.000 1.020 197 N CA 1.314 54.422 53.050 0.096 0.000 0.858 197 N CB -0.224 38.315 38.487 0.086 0.000 0.991 197 N HN 0.223 nan 8.380 nan 0.000 0.427 198 A N 0.918 123.800 122.820 0.104 0.000 2.121 198 A HA -0.027 4.291 4.320 -0.003 0.000 0.218 198 A C 0.365 178.014 177.584 0.108 0.000 1.154 198 A CA 0.163 52.259 52.037 0.097 0.000 0.679 198 A CB -0.429 18.622 19.000 0.086 0.000 0.795 198 A HN 0.295 nan 8.150 nan 0.000 0.458 199 R N -1.407 119.191 120.500 0.163 0.000 2.788 199 R HA -0.183 4.155 4.340 -0.003 0.000 0.258 199 R C 0.103 176.475 176.300 0.121 0.000 0.895 199 R CA 0.204 56.395 56.100 0.152 0.000 0.702 199 R CB -1.780 28.523 30.300 0.003 0.000 1.661 199 R HN 0.673 nan 8.270 nan 0.000 0.520 200 A N 1.527 124.441 122.820 0.156 0.000 2.327 200 A HA 0.207 4.525 4.320 -0.003 0.000 0.283 200 A C 1.181 178.835 177.584 0.117 0.000 1.127 200 A CA -0.633 51.479 52.037 0.125 0.000 0.810 200 A CB 0.515 19.591 19.000 0.126 0.000 1.066 200 A HN 0.515 nan 8.150 nan 0.000 0.492 201 D N 0.493 120.942 120.400 0.080 0.000 2.106 201 D HA -0.107 4.531 4.640 -0.003 0.000 0.191 201 D C 0.223 176.553 176.300 0.050 0.000 0.997 201 D CA 1.771 55.801 54.000 0.049 0.000 0.834 201 D CB -0.057 40.758 40.800 0.026 0.000 0.956 201 D HN 0.265 nan 8.370 nan 0.000 0.448 202 V N 1.049 120.985 119.914 0.038 0.000 2.407 202 V HA 0.284 4.402 4.120 -0.003 0.000 0.291 202 V C -0.196 175.919 176.094 0.035 0.000 1.018 202 V CA -0.442 61.871 62.300 0.020 0.000 0.842 202 V CB 1.936 33.741 31.823 -0.030 0.000 0.996 202 V HN -0.076 nan 8.190 nan 0.000 0.426 203 T N 6.906 121.479 114.554 0.032 0.000 2.840 203 T HA 0.749 5.097 4.350 -0.003 0.000 0.287 203 T C -0.675 174.033 174.700 0.014 0.000 0.991 203 T CA -0.315 61.799 62.100 0.023 0.000 0.964 203 T CB 0.923 69.795 68.868 0.006 0.000 0.954 203 T HN 0.407 nan 8.240 nan 0.000 0.438 204 L N 2.631 123.887 121.223 0.054 0.000 2.470 204 L HA 0.878 5.217 4.340 -0.003 0.000 0.268 204 L C 0.382 177.345 176.870 0.156 0.000 0.964 204 L CA -0.627 54.301 54.840 0.147 0.000 0.839 204 L CB 2.105 44.285 42.059 0.202 0.000 1.276 204 L HN 0.902 nan 8.230 nan 0.000 0.403 205 G N 1.143 110.077 108.800 0.224 0.000 2.323 205 G HA2 0.483 4.441 3.960 -0.003 0.000 0.291 205 G HA3 0.483 4.441 3.960 -0.003 0.000 0.291 205 G C -0.843 174.162 174.900 0.176 0.000 1.278 205 G CA 0.001 45.212 45.100 0.184 0.000 0.860 205 G HN 0.769 nan 8.290 nan 0.000 0.504 206 G N -1.923 106.952 108.800 0.125 0.000 2.630 206 G HA2 0.605 4.563 3.960 -0.003 0.000 0.223 206 G HA3 0.605 4.563 3.960 -0.003 0.000 0.223 206 G C 1.149 176.108 174.900 0.097 0.000 1.434 206 G CA 0.669 45.833 45.100 0.106 0.000 1.057 206 G HN 2.399 nan 8.290 nan 0.000 0.570 207 G N -2.035 106.834 108.800 0.114 0.000 2.142 207 G HA2 0.143 4.102 3.960 -0.003 0.000 0.225 207 G HA3 0.143 4.102 3.960 -0.003 0.000 0.225 207 G C 1.019 176.054 174.900 0.225 0.000 1.015 207 G CA 0.990 46.186 45.100 0.160 0.000 0.716 207 G HN 1.545 nan 8.290 nan 0.000 0.508 208 A N -0.111 122.802 122.820 0.156 0.000 2.067 208 A HA 0.222 4.540 4.320 -0.003 0.000 0.217 208 A C 2.102 179.796 177.584 0.184 0.000 1.156 208 A CA 2.170 54.308 52.037 0.169 0.000 0.683 208 A CB -0.266 18.741 19.000 0.012 0.000 0.808 208 A HN 0.726 nan 8.150 nan 0.000 0.455 209 K N -0.368 120.108 120.400 0.127 0.000 2.044 209 K HA -0.197 4.121 4.320 -0.003 0.000 0.210 209 K C 1.774 178.428 176.600 0.091 0.000 1.049 209 K CA 2.083 58.425 56.287 0.091 0.000 0.927 209 K CB -0.428 32.111 32.500 0.065 0.000 0.713 209 K HN 0.356 nan 8.250 nan 0.000 0.443 210 T N 0.378 114.990 114.554 0.097 0.000 2.915 210 T HA -0.056 4.292 4.350 -0.003 0.000 0.269 210 T C 1.186 175.844 174.700 -0.071 0.000 1.071 210 T CA 0.968 63.075 62.100 0.012 0.000 1.132 210 T CB -0.231 68.650 68.868 0.022 0.000 0.878 210 T HN 0.200 nan 8.240 nan 0.000 0.479 211 F N 1.339 121.282 119.950 -0.012 0.000 2.583 211 F HA 0.117 4.643 4.527 -0.003 0.000 0.297 211 F C 2.135 177.918 175.800 -0.028 0.000 1.131 211 F CA 0.224 58.200 58.000 -0.040 0.000 1.467 211 F CB -0.178 38.777 39.000 -0.075 0.000 1.097 211 F HN 0.117 nan 8.300 nan 0.000 0.586 212 A N -0.853 122.032 122.820 0.109 0.000 2.302 212 A HA 0.104 4.422 4.320 -0.003 0.000 0.219 212 A C 0.772 178.377 177.584 0.035 0.000 1.243 212 A CA -0.040 52.038 52.037 0.068 0.000 0.856 212 A CB -0.473 18.561 19.000 0.056 0.000 0.893 212 A HN 0.279 nan 8.150 nan 0.000 0.491 213 E N -0.194 120.015 120.200 0.014 0.000 2.254 213 E HA 0.489 4.837 4.350 -0.003 0.000 0.261 213 E C -0.527 176.080 176.600 0.013 0.000 1.051 213 E CA -0.351 56.051 56.400 0.004 0.000 0.902 213 E CB 1.108 30.797 29.700 -0.017 0.000 1.168 213 E HN 0.316 nan 8.360 nan 0.000 0.423 214 T N 0.001 114.567 114.554 0.019 0.000 2.912 214 T HA 0.603 4.951 4.350 -0.003 0.000 0.288 214 T C -0.362 174.360 174.700 0.038 0.000 1.030 214 T CA -0.972 61.150 62.100 0.036 0.000 1.020 214 T CB 1.664 70.555 68.868 0.039 0.000 1.056 214 T HN 0.527 nan 8.240 nan 0.000 0.480 215 A N 1.400 124.257 122.820 0.062 0.000 2.407 215 A HA 0.503 4.821 4.320 -0.003 0.000 0.248 215 A C 1.476 179.092 177.584 0.054 0.000 1.082 215 A CA -0.002 52.076 52.037 0.068 0.000 0.785 215 A CB -0.049 19.021 19.000 0.117 0.000 1.020 215 A HN 1.054 nan 8.150 nan 0.000 0.489 216 T N -1.584 112.996 114.554 0.044 0.000 3.015 216 T HA 0.546 4.894 4.350 -0.003 0.000 0.250 216 T C 0.607 175.326 174.700 0.031 0.000 1.057 216 T CA 0.862 62.980 62.100 0.032 0.000 1.066 216 T CB -0.111 68.771 68.868 0.024 0.000 0.959 216 T HN 1.563 nan 8.240 nan 0.000 0.488 217 A N -0.150 122.694 122.820 0.041 0.000 2.535 217 A HA 0.855 5.173 4.320 -0.003 0.000 0.296 217 A C 0.506 178.118 177.584 0.047 0.000 1.248 217 A CA -0.301 51.755 52.037 0.032 0.000 0.686 217 A CB 0.598 19.614 19.000 0.027 0.000 1.315 217 A HN 1.493 nan 8.150 nan 0.000 0.460 218 G N -0.810 108.005 108.800 0.025 0.000 2.880 218 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.617 218 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.617 218 G C 0.542 175.409 174.900 -0.055 0.000 1.493 218 G CA 0.851 45.960 45.100 0.014 0.000 0.916 218 G HN 1.457 nan 8.290 nan 0.000 0.553 219 E N -0.778 119.296 120.200 -0.211 0.000 2.114 219 E HA -0.162 4.186 4.350 -0.003 0.000 0.199 219 E C 1.318 177.611 176.600 -0.512 0.000 1.008 219 E CA 2.124 58.210 56.400 -0.523 0.000 0.810 219 E CB -0.096 28.969 29.700 -1.058 0.000 0.739 219 E HN 0.605 nan 8.360 nan 0.000 0.456 220 W N 2.353 123.666 121.300 0.022 0.000 3.305 220 W HA 0.116 4.775 4.660 -0.001 0.000 0.392 220 W C 0.258 176.789 176.519 0.021 0.000 1.121 220 W CA -0.471 56.889 57.345 0.025 0.000 1.909 220 W CB -0.445 29.037 29.460 0.037 0.000 1.065 220 W HN 0.223 nan 8.180 nan 0.000 0.714 221 Q N -0.282 119.602 119.800 0.140 0.000 2.539 221 Q HA 0.271 4.610 4.340 -0.003 0.000 0.268 221 Q C 1.421 177.471 176.000 0.084 0.000 1.109 221 Q CA 1.400 57.262 55.803 0.098 0.000 0.968 221 Q CB 0.393 29.159 28.738 0.047 0.000 1.309 221 Q HN 0.216 nan 8.270 nan 0.000 0.497 222 G N 0.727 109.567 108.800 0.067 0.000 2.257 222 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.267 222 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.267 222 G C -0.087 174.854 174.900 0.068 0.000 0.984 222 G CA 0.924 46.057 45.100 0.055 0.000 0.626 222 G HN 0.998 nan 8.290 nan 0.000 0.540 223 K N 0.531 120.991 120.400 0.100 0.000 2.267 223 K HA 0.685 5.003 4.320 -0.003 0.000 0.246 223 K C 0.633 177.291 176.600 0.096 0.000 0.954 223 K CA -0.032 56.316 56.287 0.102 0.000 0.824 223 K CB 1.452 34.031 32.500 0.132 0.000 1.167 223 K HN 0.332 nan 8.250 nan 0.000 0.431 224 T N 0.006 114.604 114.554 0.074 0.000 2.734 224 T HA 0.009 4.358 4.350 -0.003 0.000 0.314 224 T C 1.371 176.110 174.700 0.065 0.000 1.057 224 T CA -0.765 61.372 62.100 0.063 0.000 1.047 224 T CB 0.267 69.171 68.868 0.060 0.000 0.991 224 T HN 0.478 nan 8.240 nan 0.000 0.540 225 L N 0.081 121.339 121.223 0.058 0.000 2.109 225 L HA 0.041 4.379 4.340 -0.003 0.000 0.207 225 L C 2.856 179.839 176.870 0.188 0.000 1.086 225 L CA 1.485 56.361 54.840 0.059 0.000 0.760 225 L CB -1.418 40.594 42.059 -0.079 0.000 0.910 225 L HN 0.757 nan 8.230 nan 0.000 0.437 226 R N 0.717 121.340 120.500 0.205 0.000 2.091 226 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 226 R C 2.130 178.445 176.300 0.025 0.000 1.136 226 R CA 1.546 57.716 56.100 0.116 0.000 0.959 226 R CB -0.154 30.186 30.300 0.066 0.000 0.856 226 R HN 0.399 nan 8.270 nan 0.000 0.437 227 E N -0.159 120.062 120.200 0.035 0.000 2.017 227 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 227 E C 1.958 178.548 176.600 -0.016 0.000 0.997 227 E CA 1.468 57.881 56.400 0.023 0.000 0.804 227 E CB -0.232 29.501 29.700 0.055 0.000 0.757 227 E HN 0.501 nan 8.360 nan 0.000 0.448 228 Q N 0.865 120.630 119.800 -0.059 0.000 2.173 228 Q HA -0.264 4.075 4.340 -0.003 0.000 0.208 228 Q C 2.042 177.883 176.000 -0.266 0.000 0.989 228 Q CA 1.697 57.315 55.803 -0.307 0.000 0.872 228 Q CB -0.182 28.341 28.738 -0.358 0.000 0.909 228 Q HN 0.237 nan 8.270 nan 0.000 0.420 229 A N 1.652 124.420 122.820 -0.086 0.000 1.849 229 A HA -0.322 3.996 4.320 -0.003 0.000 0.217 229 A C 2.096 179.741 177.584 0.101 0.000 1.202 229 A CA 2.184 54.233 52.037 0.020 0.000 0.629 229 A CB -1.047 17.884 19.000 -0.114 0.000 0.834 229 A HN 0.762 nan 8.150 nan 0.000 0.447 230 Q N -0.802 119.008 119.800 0.017 0.000 2.124 230 Q HA -0.020 4.318 4.340 -0.003 0.000 0.202 230 Q C 2.115 178.121 176.000 0.010 0.000 0.977 230 Q CA 1.533 57.350 55.803 0.023 0.000 0.850 230 Q CB -0.587 28.150 28.738 -0.002 0.000 0.901 230 Q HN 0.553 nan 8.270 nan 0.000 0.429 231 A N 1.739 124.554 122.820 -0.009 0.000 2.019 231 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 231 A C 2.001 179.582 177.584 -0.005 0.000 1.164 231 A CA 1.100 53.149 52.037 0.021 0.000 0.644 231 A CB -0.358 18.684 19.000 0.070 0.000 0.805 231 A HN 0.302 nan 8.150 nan 0.000 0.449 232 R N -1.533 118.896 120.500 -0.118 0.000 2.310 232 R HA 0.205 4.543 4.340 -0.003 0.000 0.202 232 R C 1.234 177.442 176.300 -0.153 0.000 0.933 232 R CA 0.543 56.549 56.100 -0.158 0.000 1.054 232 R CB -0.039 30.076 30.300 -0.310 0.000 0.985 232 R HN 0.672 nan 8.270 nan 0.000 0.489 233 G N -0.395 108.349 108.800 -0.093 0.000 2.176 233 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.232 233 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.232 233 G C -0.175 174.644 174.900 -0.135 0.000 0.986 233 G CA -0.510 44.520 45.100 -0.115 0.000 0.643 233 G HN 0.232 nan 8.290 nan 0.000 0.522 234 Y N 1.207 121.460 120.300 -0.079 0.000 2.578 234 Y HA 0.385 4.933 4.550 -0.003 0.000 0.339 234 Y C 1.040 176.889 175.900 -0.086 0.000 1.231 234 Y CA 0.906 58.955 58.100 -0.086 0.000 1.461 234 Y CB 0.660 39.053 38.460 -0.112 0.000 1.323 234 Y HN 0.333 nan 8.280 nan 0.000 0.590 235 Q N 3.904 123.771 119.800 0.111 0.000 2.372 235 Q HA 0.487 4.825 4.340 -0.003 0.000 0.259 235 Q C -1.959 174.030 176.000 -0.019 0.000 0.993 235 Q CA -0.694 55.122 55.803 0.022 0.000 0.854 235 Q CB 0.599 29.340 28.738 0.006 0.000 1.231 235 Q HN 0.692 nan 8.270 nan 0.000 0.462 236 L N 3.581 124.760 121.223 -0.074 0.000 2.325 236 L HA 0.559 4.897 4.340 -0.003 0.000 0.279 236 L C -0.733 176.035 176.870 -0.170 0.000 1.054 236 L CA -0.655 54.086 54.840 -0.164 0.000 0.804 236 L CB 1.897 43.832 42.059 -0.206 0.000 1.200 236 L HN 0.446 nan 8.230 nan 0.000 0.436 237 V N 1.184 120.944 119.914 -0.256 0.000 2.525 237 V HA 0.248 4.367 4.120 -0.003 0.000 0.299 237 V C 0.395 176.206 176.094 -0.471 0.000 1.034 237 V CA -0.160 61.989 62.300 -0.252 0.000 0.863 237 V CB 1.844 33.581 31.823 -0.144 0.000 0.999 237 V HN 0.935 nan 8.190 nan 0.000 0.423 238 S N 1.626 117.144 115.700 -0.303 0.000 2.492 238 S HA 0.147 4.615 4.470 -0.003 0.000 0.218 238 S C 0.385 174.951 174.600 -0.057 0.000 1.016 238 S CA 0.067 58.082 58.200 -0.308 0.000 0.916 238 S CB 0.103 63.204 63.200 -0.165 0.000 0.791 238 S HN 0.859 nan 8.310 nan 0.000 0.513 239 D N -0.064 120.407 120.400 0.118 0.000 2.585 239 D HA 0.604 5.243 4.640 -0.003 0.000 0.254 239 D C 0.933 177.447 176.300 0.356 0.000 1.067 239 D CA -0.423 53.743 54.000 0.277 0.000 1.090 239 D CB 1.663 42.534 40.800 0.117 0.000 1.408 239 D HN 0.045 nan 8.370 nan 0.000 0.554 240 A N 0.184 123.107 122.820 0.171 0.000 1.929 240 A HA 0.138 4.456 4.320 -0.003 0.000 0.216 240 A C 2.159 179.776 177.584 0.055 0.000 1.176 240 A CA 1.998 54.071 52.037 0.059 0.000 0.628 240 A CB -1.047 17.926 19.000 -0.045 0.000 0.816 240 A HN 0.675 nan 8.150 nan 0.000 0.444 241 A N 0.432 123.281 122.820 0.048 0.000 1.908 241 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 241 A C 2.410 180.014 177.584 0.034 0.000 1.181 241 A CA 2.359 54.413 52.037 0.029 0.000 0.627 241 A CB -0.875 18.139 19.000 0.023 0.000 0.818 241 A HN 0.707 nan 8.150 nan 0.000 0.445 242 S N -0.407 115.324 115.700 0.051 0.000 2.436 242 S HA -0.029 4.440 4.470 -0.003 0.000 0.228 242 S C 1.709 176.341 174.600 0.053 0.000 1.014 242 S CA 0.971 59.194 58.200 0.038 0.000 0.950 242 S CB -0.429 62.785 63.200 0.023 0.000 0.784 242 S HN 0.452 nan 8.310 nan 0.000 0.504 243 L N 2.737 124.025 121.223 0.107 0.000 2.083 243 L HA 0.002 4.340 4.340 -0.003 0.000 0.209 243 L C 1.503 178.402 176.870 0.048 0.000 1.083 243 L CA 1.778 56.694 54.840 0.127 0.000 0.752 243 L CB -1.015 41.161 42.059 0.194 0.000 0.899 243 L HN 0.073 nan 8.230 nan 0.000 0.433 244 N N -0.617 118.099 118.700 0.027 0.000 2.270 244 N HA -0.093 4.645 4.740 -0.003 0.000 0.181 244 N C 1.837 177.348 175.510 0.002 0.000 1.016 244 N CA 1.292 54.344 53.050 0.003 0.000 0.870 244 N CB -0.357 38.128 38.487 -0.004 0.000 0.979 244 N HN 0.380 nan 8.380 nan 0.000 0.431 245 S N 0.179 115.883 115.700 0.007 0.000 2.400 245 S HA -0.065 4.403 4.470 -0.003 0.000 0.232 245 S C 0.836 175.435 174.600 -0.002 0.000 1.025 245 S CA 0.366 58.567 58.200 0.002 0.000 0.993 245 S CB -0.392 62.810 63.200 0.003 0.000 0.808 245 S HN 0.071 nan 8.310 nan 0.000 0.478 246 V N 3.578 123.491 119.914 -0.000 0.000 2.475 246 V HA 0.003 4.122 4.120 -0.003 0.000 0.292 246 V C 1.230 177.315 176.094 -0.014 0.000 1.003 246 V CA 0.840 63.137 62.300 -0.006 0.000 1.120 246 V CB -0.122 31.699 31.823 -0.003 0.000 0.937 246 V HN 0.549 nan 8.190 nan 0.000 0.476 247 T N 1.372 115.918 114.554 -0.014 0.000 3.044 247 T HA 0.356 4.704 4.350 -0.003 0.000 0.260 247 T C 0.221 174.908 174.700 -0.021 0.000 1.019 247 T CA -0.206 61.884 62.100 -0.017 0.000 0.921 247 T CB 0.229 69.090 68.868 -0.012 0.000 1.053 247 T HN 0.693 nan 8.240 nan 0.000 0.533 248 E N 0.316 120.503 120.200 -0.021 0.000 2.335 248 E HA 0.655 5.003 4.350 -0.003 0.000 0.280 248 E C -1.732 174.854 176.600 -0.024 0.000 0.918 248 E CA -0.839 55.547 56.400 -0.023 0.000 0.765 248 E CB 2.355 32.044 29.700 -0.018 0.000 1.218 248 E HN 0.264 nan 8.360 nan 0.000 0.425 249 A N 3.173 125.976 122.820 -0.029 0.000 2.414 249 A HA 0.708 5.026 4.320 -0.003 0.000 0.286 249 A C -1.047 176.523 177.584 -0.023 0.000 1.073 249 A CA -0.671 51.352 52.037 -0.023 0.000 0.727 249 A CB 0.426 19.409 19.000 -0.030 0.000 1.215 249 A HN 0.711 nan 8.150 nan 0.000 0.430 250 N N 0.568 119.255 118.700 -0.021 0.000 3.364 250 N HA 0.253 4.992 4.740 -0.003 0.000 0.294 250 N C 0.100 175.589 175.510 -0.035 0.000 1.562 250 N CA -0.719 52.320 53.050 -0.019 0.000 0.862 250 N CB 0.390 38.867 38.487 -0.017 0.000 1.691 250 N HN 0.113 nan 8.380 nan 0.000 0.572 251 Q N -0.794 118.987 119.800 -0.032 0.000 2.508 251 Q HA -0.018 4.321 4.340 -0.003 0.000 0.214 251 Q C 0.263 176.213 176.000 -0.084 0.000 0.979 251 Q CA 1.420 57.191 55.803 -0.054 0.000 0.911 251 Q CB -0.149 28.572 28.738 -0.029 0.000 0.969 251 Q HN 0.586 nan 8.270 nan 0.000 0.504 252 Q N -0.694 119.063 119.800 -0.072 0.000 2.422 252 Q HA 0.157 4.495 4.340 -0.003 0.000 0.255 252 Q C 0.069 176.018 176.000 -0.085 0.000 0.864 252 Q CA 0.638 56.396 55.803 -0.075 0.000 0.968 252 Q CB 0.801 29.513 28.738 -0.044 0.000 1.130 252 Q HN 0.043 nan 8.270 nan 0.000 0.556 253 K N 1.541 121.902 120.400 -0.067 0.000 2.800 253 K HA 0.301 4.619 4.320 -0.003 0.000 0.185 253 K C -2.645 173.930 176.600 -0.042 0.000 1.082 253 K CA -1.518 54.737 56.287 -0.052 0.000 0.978 253 K CB 1.396 33.877 32.500 -0.031 0.000 1.364 253 K HN 0.030 nan 8.250 nan 0.000 0.592 254 P HA 0.061 nan 4.420 nan 0.000 0.281 254 P C -0.632 176.742 177.300 0.123 0.000 1.252 254 P CA -0.667 62.434 63.100 0.003 0.000 0.778 254 P CB 0.937 32.579 31.700 -0.096 0.000 0.895 255 L N 5.203 126.479 121.223 0.088 0.000 2.349 255 L HA 0.459 4.797 4.340 -0.003 0.000 0.275 255 L C -0.774 176.118 176.870 0.036 0.000 1.115 255 L CA -0.339 54.534 54.840 0.054 0.000 0.820 255 L CB 0.439 42.507 42.059 0.015 0.000 1.135 255 L HN 0.218 nan 8.230 nan 0.000 0.445 256 L N 5.327 126.512 121.223 -0.063 0.000 2.457 256 L HA 0.698 5.037 4.340 -0.003 0.000 0.266 256 L C -0.369 176.319 176.870 -0.303 0.000 0.979 256 L CA -0.081 54.632 54.840 -0.211 0.000 0.857 256 L CB 1.229 43.045 42.059 -0.405 0.000 1.213 256 L HN 0.654 nan 8.230 nan 0.000 0.418 257 G N 5.578 114.200 108.800 -0.297 0.000 2.384 257 G HA2 0.583 4.541 3.960 -0.003 0.000 0.316 257 G HA3 0.583 4.541 3.960 -0.003 0.000 0.316 257 G C -1.092 173.388 174.900 -0.701 0.000 1.160 257 G CA -0.413 44.317 45.100 -0.616 0.000 0.936 257 G HN 0.511 nan 8.290 nan 0.000 0.455 258 L N 2.959 123.703 121.223 -0.797 0.000 2.313 258 L HA 0.342 4.680 4.340 -0.003 0.000 0.273 258 L C -0.107 176.453 176.870 -0.517 0.000 1.028 258 L CA -0.645 53.901 54.840 -0.489 0.000 0.871 258 L CB 0.931 42.740 42.059 -0.416 0.000 1.242 258 L HN 0.542 nan 8.230 nan 0.000 0.434 259 F N 1.805 121.722 119.950 -0.054 0.000 2.732 259 F HA 0.493 5.018 4.527 -0.003 0.000 0.303 259 F C 1.068 176.855 175.800 -0.021 0.000 1.110 259 F CA -0.205 57.772 58.000 -0.039 0.000 1.355 259 F CB 0.350 39.328 39.000 -0.037 0.000 1.081 259 F HN 0.481 nan 8.300 nan 0.000 0.565 260 A N -0.883 121.995 122.820 0.098 0.000 2.590 260 A HA 0.360 4.678 4.320 -0.003 0.000 0.294 260 A C -0.153 177.466 177.584 0.057 0.000 1.046 260 A CA -0.702 51.382 52.037 0.078 0.000 0.684 260 A CB 0.120 19.175 19.000 0.091 0.000 1.279 260 A HN -0.021 nan 8.150 nan 0.000 0.415 261 D N 0.325 120.756 120.400 0.051 0.000 2.077 261 D HA 0.142 4.781 4.640 -0.003 0.000 0.193 261 D C 1.609 177.953 176.300 0.074 0.000 0.989 261 D CA 3.027 57.060 54.000 0.054 0.000 0.831 261 D CB 0.048 40.873 40.800 0.042 0.000 0.979 261 D HN 0.742 nan 8.370 nan 0.000 0.449 262 G N -0.922 107.919 108.800 0.069 0.000 3.374 262 G HA2 0.129 4.087 3.960 -0.003 0.000 0.200 262 G HA3 0.129 4.087 3.960 -0.003 0.000 0.200 262 G C -0.087 174.863 174.900 0.084 0.000 1.801 262 G CA -0.330 44.820 45.100 0.083 0.000 0.842 262 G HN 0.053 nan 8.290 nan 0.000 0.688 263 N N 0.976 119.718 118.700 0.070 0.000 2.514 263 N HA 0.313 5.051 4.740 -0.003 0.000 0.277 263 N C 0.315 175.855 175.510 0.050 0.000 1.126 263 N CA -0.023 53.063 53.050 0.061 0.000 0.978 263 N CB 1.103 39.620 38.487 0.051 0.000 1.106 263 N HN 0.266 nan 8.380 nan 0.000 0.461 264 M N 2.297 121.926 119.600 0.049 0.000 2.240 264 M HA 0.137 4.615 4.480 -0.003 0.000 0.317 264 M C -1.688 174.621 176.300 0.014 0.000 1.087 264 M CA -0.991 54.333 55.300 0.039 0.000 1.176 264 M CB -0.179 32.441 32.600 0.033 0.000 1.439 264 M HN 0.279 nan 8.290 nan 0.000 0.452 265 P HA 0.100 nan 4.420 nan 0.000 0.268 265 P C -0.705 176.582 177.300 -0.022 0.000 1.204 265 P CA -0.341 62.759 63.100 -0.000 0.000 0.768 265 P CB 0.145 31.849 31.700 0.007 0.000 0.842 266 V N 1.701 121.601 119.914 -0.023 0.000 2.811 266 V HA 0.194 4.312 4.120 -0.003 0.000 0.302 266 V C 1.923 177.991 176.094 -0.044 0.000 1.063 266 V CA -0.313 61.956 62.300 -0.052 0.000 1.088 266 V CB 0.312 32.108 31.823 -0.045 0.000 0.982 266 V HN 0.560 nan 8.190 nan 0.000 0.485 267 R N 1.967 122.399 120.500 -0.114 0.000 2.075 267 R HA 0.037 4.375 4.340 -0.003 0.000 0.232 267 R C -0.134 176.224 176.300 0.096 0.000 1.126 267 R CA 1.176 57.212 56.100 -0.105 0.000 0.963 267 R CB 0.168 30.261 30.300 -0.347 0.000 0.858 267 R HN 0.765 nan 8.270 nan 0.000 0.435 268 W N 0.461 121.746 121.300 -0.025 0.000 2.819 268 W HA 0.419 5.077 4.660 -0.003 0.000 0.337 268 W C -0.718 175.782 176.519 -0.031 0.000 1.077 268 W CA -1.155 56.175 57.345 -0.025 0.000 1.226 268 W CB 0.516 29.953 29.460 -0.038 0.000 1.419 268 W HN -0.085 nan 8.180 nan 0.000 0.502 269 L N 2.054 123.413 121.223 0.226 0.000 2.399 269 L HA 0.978 5.316 4.340 -0.003 0.000 0.265 269 L C 0.773 177.703 176.870 0.099 0.000 1.089 269 L CA -0.538 54.372 54.840 0.116 0.000 0.802 269 L CB 1.276 43.381 42.059 0.078 0.000 1.180 269 L HN 0.558 nan 8.230 nan 0.000 0.454 270 G N 0.788 109.623 108.800 0.058 0.000 2.411 270 G HA2 0.394 4.353 3.960 -0.003 0.000 0.295 270 G HA3 0.394 4.353 3.960 -0.003 0.000 0.295 270 G C -3.152 171.762 174.900 0.024 0.000 1.542 270 G CA -0.598 44.527 45.100 0.040 0.000 0.814 270 G HN 0.331 nan 8.290 nan 0.000 0.557 271 P HA 0.311 nan 4.420 nan 0.000 0.275 271 P C -0.406 176.893 177.300 -0.001 0.000 1.266 271 P CA -0.279 62.827 63.100 0.010 0.000 0.793 271 P CB 1.204 32.914 31.700 0.015 0.000 1.074 272 K N -0.140 120.251 120.400 -0.015 0.000 2.237 272 K HA 0.427 4.745 4.320 -0.003 0.000 0.270 272 K C 0.331 176.918 176.600 -0.022 0.000 1.015 272 K CA -0.447 55.812 56.287 -0.045 0.000 0.949 272 K CB 0.545 33.016 32.500 -0.048 0.000 0.976 272 K HN 0.550 nan 8.250 nan 0.000 0.472 273 A N 1.665 124.457 122.820 -0.047 0.000 2.425 273 A HA 0.253 4.571 4.320 -0.003 0.000 0.242 273 A C 0.033 177.640 177.584 0.038 0.000 1.077 273 A CA 0.148 52.203 52.037 0.029 0.000 0.781 273 A CB 0.160 19.198 19.000 0.064 0.000 1.020 273 A HN 0.787 nan 8.150 nan 0.000 0.494 274 T N -1.727 112.877 114.554 0.083 0.000 2.868 274 T HA 0.441 4.789 4.350 -0.003 0.000 0.306 274 T C -0.689 174.108 174.700 0.161 0.000 1.224 274 T CA -0.585 61.580 62.100 0.108 0.000 1.012 274 T CB 0.553 69.472 68.868 0.085 0.000 1.221 274 T HN 0.812 nan 8.240 nan 0.000 0.499 275 Y N 3.046 123.391 120.300 0.075 0.000 2.804 275 Y HA 0.052 4.600 4.550 -0.003 0.000 0.338 275 Y C 1.476 177.483 175.900 0.179 0.000 1.252 275 Y CA 0.890 59.054 58.100 0.106 0.000 1.576 275 Y CB -1.137 37.337 38.460 0.024 0.000 1.223 275 Y HN 0.989 nan 8.280 nan 0.000 0.536 276 H N 2.317 121.069 119.070 -0.531 0.000 2.820 276 H HA -0.215 4.339 4.556 -0.003 0.000 0.295 276 H C 1.432 176.652 175.328 -0.181 0.000 1.187 276 H CA 0.135 55.925 56.048 -0.429 0.000 1.144 276 H CB -1.072 28.313 29.762 -0.628 0.000 1.354 276 H HN 0.963 nan 8.280 nan 0.000 0.395 277 G N 1.216 110.023 108.800 0.012 0.000 2.432 277 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.219 277 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.219 277 G C 1.575 176.480 174.900 0.008 0.000 1.135 277 G CA 0.797 45.911 45.100 0.024 0.000 0.767 277 G HN 0.647 nan 8.290 nan 0.000 0.550 278 N N 1.272 119.965 118.700 -0.011 0.000 2.550 278 N HA -0.042 4.696 4.740 -0.003 0.000 0.186 278 N C 1.907 177.397 175.510 -0.034 0.000 1.110 278 N CA 1.277 54.317 53.050 -0.017 0.000 0.912 278 N CB -0.155 38.317 38.487 -0.024 0.000 0.968 278 N HN 0.622 nan 8.380 nan 0.000 0.448 279 I N -3.137 117.404 120.570 -0.048 0.000 3.673 279 I HA 0.205 4.374 4.170 -0.003 0.000 0.281 279 I C 0.626 176.737 176.117 -0.011 0.000 1.182 279 I CA 0.281 61.555 61.300 -0.043 0.000 1.391 279 I CB -0.070 37.879 38.000 -0.086 0.000 1.383 279 I HN -0.313 nan 8.210 nan 0.000 0.456 280 D N 1.964 122.364 120.400 0.001 0.000 2.149 280 D HA 0.026 4.664 4.640 -0.003 0.000 0.201 280 D C 0.606 176.913 176.300 0.012 0.000 0.972 280 D CA 1.358 55.366 54.000 0.013 0.000 0.835 280 D CB 0.161 40.972 40.800 0.019 0.000 0.966 280 D HN 0.329 nan 8.370 nan 0.000 0.476 281 K N 0.106 120.513 120.400 0.012 0.000 2.211 281 K HA 0.423 4.741 4.320 -0.003 0.000 0.237 281 K C -2.335 174.272 176.600 0.013 0.000 1.002 281 K CA -1.667 54.629 56.287 0.015 0.000 0.885 281 K CB 1.712 34.225 32.500 0.021 0.000 1.136 281 K HN -0.104 nan 8.250 nan 0.000 0.448 282 P HA 0.258 nan 4.420 nan 0.000 0.285 282 P C -1.268 176.044 177.300 0.020 0.000 1.269 282 P CA -0.659 62.448 63.100 0.013 0.000 0.844 282 P CB 1.277 32.984 31.700 0.011 0.000 1.094 283 A N 1.692 124.524 122.820 0.020 0.000 2.540 283 A HA 0.330 4.648 4.320 -0.003 0.000 0.239 283 A C 0.590 178.198 177.584 0.040 0.000 1.061 283 A CA -0.190 51.866 52.037 0.032 0.000 0.758 283 A CB -0.550 18.467 19.000 0.028 0.000 0.991 283 A HN 0.363 nan 8.150 nan 0.000 0.502 284 V N 1.540 121.489 119.914 0.059 0.000 2.997 284 V HA 0.741 4.859 4.120 -0.003 0.000 0.311 284 V C 0.465 176.620 176.094 0.102 0.000 1.066 284 V CA -0.494 61.845 62.300 0.065 0.000 1.039 284 V CB 1.395 33.257 31.823 0.064 0.000 1.081 284 V HN 0.868 nan 8.190 nan 0.000 0.467 285 T N 0.606 115.214 114.554 0.091 0.000 3.109 285 T HA 0.305 4.654 4.350 -0.003 0.000 0.311 285 T C -0.406 174.335 174.700 0.069 0.000 1.011 285 T CA -0.367 61.809 62.100 0.126 0.000 1.026 285 T CB 0.937 69.826 68.868 0.036 0.000 1.047 285 T HN 0.897 nan 8.240 nan 0.000 0.448 286 c N 2.552 121.200 118.600 0.079 0.000 2.676 286 c HA 0.532 5.101 4.570 -0.003 0.000 0.416 286 c C 1.242 175.217 174.090 -0.191 0.000 1.299 286 c CA -0.315 55.964 56.329 -0.083 0.000 2.048 286 c CB -0.277 42.129 42.510 -0.174 0.000 2.713 286 c HN 0.826 nan 8.230 nan 0.000 0.624 287 T N 3.772 118.262 114.554 -0.106 0.000 2.809 287 T HA 0.384 4.732 4.350 -0.003 0.000 0.284 287 T C -2.574 172.119 174.700 -0.012 0.000 0.992 287 T CA -0.610 61.437 62.100 -0.088 0.000 0.957 287 T CB 1.246 70.103 68.868 -0.020 0.000 0.942 287 T HN 0.421 nan 8.240 nan 0.000 0.439 288 P HA 0.083 nan 4.420 nan 0.000 0.265 288 P C -0.323 177.060 177.300 0.138 0.000 1.193 288 P CA -0.351 62.852 63.100 0.172 0.000 0.765 288 P CB 0.323 32.092 31.700 0.116 0.000 0.823 289 N N 5.651 124.453 118.700 0.170 0.000 2.406 289 N HA 0.012 4.750 4.740 -0.003 0.000 0.274 289 N C -1.191 174.360 175.510 0.068 0.000 1.249 289 N CA -1.798 51.312 53.050 0.099 0.000 0.951 289 N CB -0.090 38.448 38.487 0.085 0.000 1.241 289 N HN 0.246 nan 8.380 nan 0.000 0.485 290 P HA -0.236 nan 4.420 nan 0.000 0.217 290 P C 0.338 177.657 177.300 0.031 0.000 1.148 290 P CA 1.443 64.564 63.100 0.036 0.000 0.834 290 P CB 0.101 31.817 31.700 0.027 0.000 0.783 291 Q N 0.228 120.046 119.800 0.030 0.000 2.373 291 Q HA 0.030 4.368 4.340 -0.003 0.000 0.206 291 Q C 1.808 177.822 176.000 0.023 0.000 0.942 291 Q CA -0.133 55.685 55.803 0.024 0.000 0.953 291 Q CB -0.490 28.262 28.738 0.022 0.000 1.022 291 Q HN 0.374 nan 8.270 nan 0.000 0.502 292 R N 0.300 120.815 120.500 0.025 0.000 2.236 292 R HA 0.066 4.404 4.340 -0.003 0.000 0.208 292 R C -0.122 176.180 176.300 0.004 0.000 1.036 292 R CA 0.240 56.349 56.100 0.014 0.000 1.001 292 R CB -0.237 30.074 30.300 0.017 0.000 0.896 292 R HN 0.128 nan 8.270 nan 0.000 0.464 293 N N 0.343 119.049 118.700 0.010 0.000 4.707 293 N HA -0.167 4.572 4.740 -0.003 0.000 0.346 293 N C -0.700 174.807 175.510 -0.006 0.000 1.724 293 N CA 0.964 54.017 53.050 0.004 0.000 2.904 293 N CB -0.295 38.197 38.487 0.008 0.000 0.410 293 N HN 0.259 nan 8.380 nan 0.000 0.805 294 D N 0.182 120.582 120.400 -0.001 0.000 2.213 294 D HA 0.023 4.661 4.640 -0.003 0.000 0.205 294 D C 1.763 178.059 176.300 -0.007 0.000 0.961 294 D CA 1.781 55.778 54.000 -0.004 0.000 0.853 294 D CB 0.053 40.854 40.800 0.002 0.000 0.967 294 D HN 0.516 nan 8.370 nan 0.000 0.496 295 S N -0.910 114.792 115.700 0.004 0.000 2.562 295 S HA 0.078 4.546 4.470 -0.003 0.000 0.221 295 S C 0.622 175.230 174.600 0.013 0.000 0.975 295 S CA -0.316 57.895 58.200 0.017 0.000 0.918 295 S CB 0.188 63.407 63.200 0.032 0.000 0.772 295 S HN -0.063 nan 8.310 nan 0.000 0.531 296 V N 5.026 124.927 119.914 -0.022 0.000 2.347 296 V HA 0.428 4.546 4.120 -0.003 0.000 0.280 296 V C -2.258 173.738 176.094 -0.163 0.000 1.021 296 V CA -2.242 60.015 62.300 -0.071 0.000 0.847 296 V CB 1.279 33.079 31.823 -0.039 0.000 0.990 296 V HN 0.284 nan 8.190 nan 0.000 0.444 297 P HA 0.137 nan 4.420 nan 0.000 0.271 297 P C 0.268 177.401 177.300 -0.279 0.000 1.220 297 P CA 0.065 62.968 63.100 -0.329 0.000 0.768 297 P CB 0.790 32.170 31.700 -0.533 0.000 0.848 298 T N 0.994 115.438 114.554 -0.182 0.000 2.667 298 T HA 0.003 4.351 4.350 -0.003 0.000 0.305 298 T C 1.316 175.916 174.700 -0.168 0.000 1.022 298 T CA -0.534 61.477 62.100 -0.148 0.000 0.995 298 T CB 0.127 68.931 68.868 -0.106 0.000 1.026 298 T HN 0.209 nan 8.240 nan 0.000 0.527 299 L N 1.018 122.156 121.223 -0.141 0.000 2.072 299 L HA 0.183 4.522 4.340 -0.003 0.000 0.205 299 L C 2.808 179.603 176.870 -0.125 0.000 1.079 299 L CA 2.134 56.893 54.840 -0.134 0.000 0.752 299 L CB -1.644 40.341 42.059 -0.123 0.000 0.906 299 L HN 0.911 nan 8.230 nan 0.000 0.436 300 A N -0.985 121.768 122.820 -0.112 0.000 1.892 300 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 300 A C 2.223 179.747 177.584 -0.099 0.000 1.188 300 A CA 2.139 54.119 52.037 -0.096 0.000 0.631 300 A CB -0.680 18.273 19.000 -0.079 0.000 0.822 300 A HN 0.650 nan 8.150 nan 0.000 0.447 301 Q N -1.178 118.554 119.800 -0.113 0.000 2.124 301 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 301 Q C 2.231 178.150 176.000 -0.135 0.000 0.977 301 Q CA 1.730 57.461 55.803 -0.119 0.000 0.850 301 Q CB -0.251 28.404 28.738 -0.138 0.000 0.901 301 Q HN 0.744 nan 8.270 nan 0.000 0.429 302 M N -0.593 118.910 119.600 -0.161 0.000 2.175 302 M HA -0.134 4.345 4.480 -0.003 0.000 0.264 302 M C 2.103 178.333 176.300 -0.116 0.000 1.063 302 M CA 1.252 56.462 55.300 -0.149 0.000 1.119 302 M CB -0.231 32.272 32.600 -0.162 0.000 1.377 302 M HN 0.148 nan 8.290 nan 0.000 0.415 303 T N 0.031 114.516 114.554 -0.115 0.000 2.777 303 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 303 T C 1.337 175.960 174.700 -0.128 0.000 1.040 303 T CA 1.516 63.547 62.100 -0.115 0.000 1.141 303 T CB -0.315 68.493 68.868 -0.100 0.000 0.868 303 T HN 0.296 nan 8.240 nan 0.000 0.444 304 D N 0.586 120.920 120.400 -0.109 0.000 2.097 304 D HA -0.062 4.577 4.640 -0.003 0.000 0.195 304 D C 2.195 178.417 176.300 -0.129 0.000 0.989 304 D CA 1.058 54.995 54.000 -0.105 0.000 0.827 304 D CB -0.132 40.625 40.800 -0.072 0.000 0.966 304 D HN 0.153 nan 8.370 nan 0.000 0.456 305 K N 0.360 120.691 120.400 -0.115 0.000 2.057 305 K HA -0.002 4.316 4.320 -0.003 0.000 0.207 305 K C 1.786 178.296 176.600 -0.150 0.000 1.049 305 K CA 1.376 57.598 56.287 -0.109 0.000 0.931 305 K CB -0.470 31.984 32.500 -0.077 0.000 0.714 305 K HN 0.063 nan 8.250 nan 0.000 0.440 306 A N 0.798 123.519 122.820 -0.166 0.000 1.858 306 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 306 A C 2.231 179.590 177.584 -0.375 0.000 1.190 306 A CA 1.771 53.677 52.037 -0.218 0.000 0.617 306 A CB -0.755 18.137 19.000 -0.179 0.000 0.827 306 A HN 0.328 nan 8.150 nan 0.000 0.443 307 I N -0.343 119.980 120.570 -0.411 0.000 2.194 307 I HA -0.308 3.860 4.170 -0.003 0.000 0.246 307 I C 2.635 178.409 176.117 -0.572 0.000 1.093 307 I CA 1.967 62.876 61.300 -0.651 0.000 1.355 307 I CB -0.450 37.205 38.000 -0.576 0.000 1.046 307 I HN 0.616 nan 8.210 nan 0.000 0.413 308 E N 1.675 121.677 120.200 -0.330 0.000 2.023 308 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 308 E C 2.398 178.879 176.600 -0.199 0.000 1.003 308 E CA 1.466 57.743 56.400 -0.204 0.000 0.809 308 E CB -0.115 29.512 29.700 -0.122 0.000 0.755 308 E HN 0.455 nan 8.360 nan 0.000 0.449 309 L N 0.563 121.668 121.223 -0.196 0.000 2.083 309 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 309 L C 2.647 179.388 176.870 -0.216 0.000 1.083 309 L CA 0.881 55.624 54.840 -0.162 0.000 0.752 309 L CB -0.365 41.617 42.059 -0.127 0.000 0.899 309 L HN 0.286 nan 8.230 nan 0.000 0.433 310 L N -0.633 120.359 121.223 -0.386 0.000 2.395 310 L HA -0.068 4.270 4.340 -0.003 0.000 0.218 310 L C 2.662 179.270 176.870 -0.437 0.000 1.130 310 L CA 0.696 55.236 54.840 -0.500 0.000 0.826 310 L CB -0.404 41.136 42.059 -0.864 0.000 0.941 310 L HN 0.309 nan 8.230 nan 0.000 0.451 311 S N -0.325 115.157 115.700 -0.363 0.000 2.428 311 S HA -0.120 4.348 4.470 -0.003 0.000 0.230 311 S C 1.797 176.420 174.600 0.038 0.000 1.014 311 S CA 0.441 58.603 58.200 -0.064 0.000 0.957 311 S CB -0.213 62.982 63.200 -0.007 0.000 0.784 311 S HN 0.393 nan 8.310 nan 0.000 0.499 312 K N 1.957 122.348 120.400 -0.015 0.000 2.211 312 K HA -0.021 4.297 4.320 -0.003 0.000 0.204 312 K C 0.876 177.500 176.600 0.041 0.000 1.047 312 K CA 0.771 57.069 56.287 0.018 0.000 0.935 312 K CB -0.449 32.048 32.500 -0.005 0.000 0.728 312 K HN 0.349 nan 8.250 nan 0.000 0.452 313 N N 2.276 121.004 118.700 0.045 0.000 2.423 313 N HA -0.092 4.646 4.740 -0.003 0.000 0.275 313 N C 0.499 176.072 175.510 0.104 0.000 1.283 313 N CA 0.422 53.514 53.050 0.071 0.000 0.932 313 N CB 0.676 39.215 38.487 0.087 0.000 1.185 313 N HN 0.103 nan 8.380 nan 0.000 0.483 314 E N 3.661 123.909 120.200 0.080 0.000 2.086 314 E HA -0.269 4.079 4.350 -0.003 0.000 0.200 314 E C 1.160 177.813 176.600 0.088 0.000 1.012 314 E CA 1.444 57.892 56.400 0.079 0.000 0.812 314 E CB 0.011 29.744 29.700 0.056 0.000 0.743 314 E HN 0.621 nan 8.360 nan 0.000 0.453 315 K N 0.140 120.590 120.400 0.084 0.000 2.280 315 K HA -0.078 4.241 4.320 -0.003 0.000 0.202 315 K C 0.618 177.276 176.600 0.096 0.000 1.047 315 K CA 1.010 57.345 56.287 0.079 0.000 0.942 315 K CB 0.111 32.653 32.500 0.069 0.000 0.739 315 K HN 0.269 nan 8.250 nan 0.000 0.457 316 G N -1.339 107.550 108.800 0.148 0.000 2.371 316 G HA2 0.165 4.123 3.960 -0.003 0.000 0.663 316 G HA3 0.165 4.123 3.960 -0.003 0.000 0.663 316 G C -1.158 173.905 174.900 0.271 0.000 1.311 316 G CA -0.556 44.640 45.100 0.160 0.000 0.985 316 G HN 0.379 nan 8.290 nan 0.000 0.566 317 F N -2.233 117.776 119.950 0.097 0.000 2.713 317 F HA 0.855 5.381 4.527 -0.003 0.000 0.311 317 F C -1.571 174.324 175.800 0.159 0.000 1.141 317 F CA -2.001 56.061 58.000 0.104 0.000 0.939 317 F CB 1.489 40.517 39.000 0.046 0.000 1.325 317 F HN 0.978 nan 8.300 nan 0.000 0.453 318 F N 3.649 123.793 119.950 0.323 0.000 2.493 318 F HA 0.816 5.342 4.527 -0.003 0.000 0.329 318 F C -2.064 173.918 175.800 0.304 0.000 1.126 318 F CA -1.192 56.925 58.000 0.196 0.000 0.937 318 F CB 1.785 40.848 39.000 0.107 0.000 1.146 318 F HN 0.722 nan 8.300 nan 0.000 0.442 319 L N 5.872 126.787 121.223 -0.514 0.000 2.436 319 L HA 0.494 4.832 4.340 -0.003 0.000 0.268 319 L C -1.534 174.903 176.870 -0.722 0.000 0.974 319 L CA -0.352 54.257 54.840 -0.385 0.000 0.826 319 L CB 2.091 44.146 42.059 -0.007 0.000 1.291 319 L HN 0.739 nan 8.230 nan 0.000 0.406 320 Q N 4.025 123.569 119.800 -0.427 0.000 2.381 320 Q HA 0.610 4.948 4.340 -0.003 0.000 0.263 320 Q C -1.837 174.103 176.000 -0.100 0.000 1.030 320 Q CA -0.586 55.079 55.803 -0.230 0.000 0.772 320 Q CB 1.578 30.343 28.738 0.045 0.000 1.232 320 Q HN 0.638 nan 8.270 nan 0.000 0.476 321 V N 4.213 124.054 119.914 -0.121 0.000 2.394 321 V HA 0.328 4.446 4.120 -0.003 0.000 0.282 321 V C -0.349 175.694 176.094 -0.086 0.000 1.031 321 V CA -0.423 61.822 62.300 -0.092 0.000 0.881 321 V CB 1.517 33.276 31.823 -0.106 0.000 0.982 321 V HN 0.790 nan 8.190 nan 0.000 0.451 322 E N 3.710 123.877 120.200 -0.055 0.000 2.191 322 E HA 0.595 4.943 4.350 -0.003 0.000 0.263 322 E C -0.006 176.557 176.600 -0.062 0.000 0.881 322 E CA -0.686 55.684 56.400 -0.049 0.000 0.757 322 E CB 1.708 31.413 29.700 0.008 0.000 1.147 322 E HN 0.757 nan 8.360 nan 0.000 0.414 323 G N 3.287 112.034 108.800 -0.088 0.000 2.663 323 G HA2 0.411 4.369 3.960 -0.003 0.000 0.320 323 G HA3 0.411 4.369 3.960 -0.003 0.000 0.320 323 G C 0.613 175.469 174.900 -0.073 0.000 0.937 323 G CA 0.164 45.204 45.100 -0.099 0.000 1.332 323 G HN 0.651 nan 8.290 nan 0.000 0.461 324 A N 2.481 125.274 122.820 -0.044 0.000 1.855 324 A HA 0.005 4.323 4.320 -0.003 0.000 0.215 324 A C 2.473 180.050 177.584 -0.011 0.000 1.191 324 A CA 1.816 53.845 52.037 -0.013 0.000 0.613 324 A CB -0.340 18.666 19.000 0.009 0.000 0.829 324 A HN 0.517 nan 8.150 nan 0.000 0.442 325 S N -0.081 115.602 115.700 -0.030 0.000 2.595 325 S HA 0.022 4.490 4.470 -0.003 0.000 0.235 325 S C 1.480 176.054 174.600 -0.044 0.000 0.974 325 S CA 0.622 58.805 58.200 -0.028 0.000 0.942 325 S CB -0.556 62.622 63.200 -0.037 0.000 0.766 325 S HN 0.493 nan 8.310 nan 0.000 0.536 326 I N 1.864 122.399 120.570 -0.058 0.000 2.127 326 I HA -0.270 3.898 4.170 -0.003 0.000 0.241 326 I C 2.442 178.536 176.117 -0.039 0.000 1.075 326 I CA 1.794 63.053 61.300 -0.068 0.000 1.334 326 I CB -0.340 37.614 38.000 -0.078 0.000 1.040 326 I HN 0.283 nan 8.210 nan 0.000 0.405 327 D N 0.853 121.271 120.400 0.028 0.000 2.104 327 D HA -0.225 4.413 4.640 -0.003 0.000 0.194 327 D C 2.112 178.485 176.300 0.120 0.000 0.994 327 D CA 1.615 55.706 54.000 0.152 0.000 0.830 327 D CB 0.035 40.953 40.800 0.196 0.000 0.959 327 D HN 0.205 nan 8.370 nan 0.000 0.452 328 K N -0.551 119.896 120.400 0.078 0.000 2.097 328 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 328 K C 2.318 178.922 176.600 0.005 0.000 1.049 328 K CA 0.880 57.205 56.287 0.063 0.000 0.933 328 K CB -0.065 32.464 32.500 0.048 0.000 0.717 328 K HN 0.243 nan 8.250 nan 0.000 0.442 329 Q N 0.954 120.734 119.800 -0.033 0.000 2.096 329 Q HA -0.112 4.226 4.340 -0.003 0.000 0.197 329 Q C 1.828 177.768 176.000 -0.100 0.000 0.964 329 Q CA 1.128 56.894 55.803 -0.062 0.000 0.838 329 Q CB -0.349 28.352 28.738 -0.062 0.000 0.906 329 Q HN 0.316 nan 8.270 nan 0.000 0.444 330 D N 1.292 121.613 120.400 -0.132 0.000 2.106 330 D HA -0.203 4.435 4.640 -0.003 0.000 0.191 330 D C 1.870 178.046 176.300 -0.207 0.000 0.997 330 D CA 1.760 55.649 54.000 -0.185 0.000 0.834 330 D CB 0.181 40.658 40.800 -0.539 0.000 0.956 330 D HN 0.479 nan 8.370 nan 0.000 0.448 331 Q N -0.021 119.679 119.800 -0.167 0.000 2.224 331 Q HA 0.008 4.346 4.340 -0.003 0.000 0.203 331 Q C 2.002 177.982 176.000 -0.033 0.000 0.970 331 Q CA 1.479 57.314 55.803 0.054 0.000 0.865 331 Q CB -0.288 28.584 28.738 0.224 0.000 0.922 331 Q HN 0.169 nan 8.270 nan 0.000 0.445 332 A N 1.301 124.072 122.820 -0.083 0.000 2.168 332 A HA 0.378 4.696 4.320 -0.003 0.000 0.215 332 A C 1.541 178.977 177.584 -0.246 0.000 1.152 332 A CA 0.755 52.725 52.037 -0.112 0.000 0.716 332 A CB -0.540 18.413 19.000 -0.079 0.000 0.794 332 A HN 0.945 nan 8.150 nan 0.000 0.465 333 A N -0.797 121.733 122.820 -0.483 0.000 2.914 333 A HA -0.162 4.156 4.320 -0.003 0.000 0.280 333 A C 0.117 177.307 177.584 -0.657 0.000 1.447 333 A CA 0.748 52.123 52.037 -1.104 0.000 0.759 333 A CB -2.431 16.096 19.000 -0.787 0.000 1.034 333 A HN 0.539 nan 8.150 nan 0.000 0.529 334 N N -0.426 118.067 118.700 -0.345 0.000 2.626 334 N HA 0.413 5.151 4.740 -0.003 0.000 0.242 334 N C -1.854 173.647 175.510 -0.015 0.000 1.005 334 N CA -1.650 51.323 53.050 -0.129 0.000 0.905 334 N CB 1.287 39.722 38.487 -0.086 0.000 1.128 334 N HN 0.073 nan 8.380 nan 0.000 0.512 335 P HA -0.093 nan 4.420 nan 0.000 0.215 335 P C 1.309 178.615 177.300 0.011 0.000 1.157 335 P CA 1.066 64.227 63.100 0.102 0.000 0.874 335 P CB 0.430 32.200 31.700 0.117 0.000 0.790 336 c N -1.109 117.492 118.600 0.003 0.000 2.413 336 c HA -0.064 4.504 4.570 -0.003 0.000 0.276 336 c C 2.947 177.071 174.090 0.056 0.000 1.248 336 c CA 1.680 58.033 56.329 0.039 0.000 1.742 336 c CB -2.005 40.546 42.510 0.069 0.000 2.017 336 c HN 0.318 nan 8.230 nan 0.000 0.481 337 G N -1.018 107.787 108.800 0.008 0.000 2.418 337 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 337 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 337 G C 1.561 176.397 174.900 -0.106 0.000 1.158 337 G CA 0.863 45.938 45.100 -0.041 0.000 0.771 337 G HN 0.667 nan 8.290 nan 0.000 0.545 338 Q N -0.128 119.628 119.800 -0.073 0.000 2.002 338 Q HA -0.100 4.239 4.340 -0.003 0.000 0.204 338 Q C 2.633 178.555 176.000 -0.130 0.000 0.988 338 Q CA 1.439 57.195 55.803 -0.079 0.000 0.843 338 Q CB -0.232 28.498 28.738 -0.013 0.000 0.908 338 Q HN 0.536 nan 8.270 nan 0.000 0.420 339 I N 0.276 120.774 120.570 -0.120 0.000 2.163 339 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 339 I C 2.373 178.234 176.117 -0.426 0.000 1.085 339 I CA 1.200 62.408 61.300 -0.154 0.000 1.347 339 I CB -0.682 37.282 38.000 -0.061 0.000 1.044 339 I HN 0.397 nan 8.210 nan 0.000 0.408 340 G N 0.360 108.736 108.800 -0.708 0.000 2.469 340 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.219 340 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.219 340 G C 1.528 175.981 174.900 -0.744 0.000 1.150 340 G CA 0.662 44.935 45.100 -1.379 0.000 0.763 340 G HN 0.287 nan 8.290 nan 0.000 0.561 341 E N 0.478 120.418 120.200 -0.434 0.000 2.110 341 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 341 E C 2.784 179.216 176.600 -0.279 0.000 0.988 341 E CA 1.313 57.535 56.400 -0.298 0.000 0.804 341 E CB -0.842 28.741 29.700 -0.195 0.000 0.745 341 E HN 0.385 nan 8.360 nan 0.000 0.458 342 T N 1.500 115.891 114.554 -0.272 0.000 2.737 342 T HA -0.122 4.226 4.350 -0.003 0.000 0.265 342 T C 2.231 176.716 174.700 -0.358 0.000 1.038 342 T CA 1.925 63.858 62.100 -0.278 0.000 1.144 342 T CB -0.483 68.259 68.868 -0.210 0.000 0.866 342 T HN 0.217 nan 8.240 nan 0.000 0.434 343 V N 1.446 121.176 119.914 -0.307 0.000 2.343 343 V HA -0.195 3.923 4.120 -0.003 0.000 0.247 343 V C 2.181 178.136 176.094 -0.232 0.000 1.051 343 V CA 2.343 64.511 62.300 -0.219 0.000 1.036 343 V CB -1.110 30.681 31.823 -0.053 0.000 0.654 343 V HN 0.331 nan 8.190 nan 0.000 0.451 344 D N 0.535 120.770 120.400 -0.274 0.000 2.133 344 D HA -0.242 4.396 4.640 -0.003 0.000 0.192 344 D C 1.891 178.072 176.300 -0.198 0.000 1.001 344 D CA 2.057 55.924 54.000 -0.222 0.000 0.844 344 D CB -0.301 40.352 40.800 -0.245 0.000 0.944 344 D HN 0.460 nan 8.370 nan 0.000 0.447 345 L N 0.417 121.499 121.223 -0.234 0.000 2.141 345 L HA -0.038 4.300 4.340 -0.003 0.000 0.209 345 L C 1.630 178.352 176.870 -0.246 0.000 1.094 345 L CA 1.781 56.486 54.840 -0.226 0.000 0.763 345 L CB -0.954 40.963 42.059 -0.237 0.000 0.908 345 L HN 0.008 nan 8.230 nan 0.000 0.437 346 D N -0.434 119.773 120.400 -0.321 0.000 2.158 346 D HA -0.238 4.400 4.640 -0.003 0.000 0.197 346 D C 1.982 178.173 176.300 -0.182 0.000 0.995 346 D CA 1.539 55.340 54.000 -0.332 0.000 0.846 346 D CB 0.119 40.682 40.800 -0.396 0.000 0.941 346 D HN 0.559 nan 8.370 nan 0.000 0.456 347 E N -0.405 119.711 120.200 -0.140 0.000 2.072 347 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 347 E C 2.146 178.690 176.600 -0.093 0.000 0.985 347 E CA 0.900 57.245 56.400 -0.091 0.000 0.801 347 E CB -0.137 29.518 29.700 -0.075 0.000 0.750 347 E HN 0.331 nan 8.360 nan 0.000 0.452 348 A N 0.949 123.700 122.820 -0.114 0.000 1.902 348 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 348 A C 2.502 180.028 177.584 -0.097 0.000 1.181 348 A CA 1.189 53.163 52.037 -0.105 0.000 0.623 348 A CB -0.712 18.217 19.000 -0.119 0.000 0.818 348 A HN 0.116 nan 8.150 nan 0.000 0.443 349 V N 0.000 119.841 119.914 -0.122 0.000 2.332 349 V HA -0.352 3.766 4.120 -0.003 0.000 0.248 349 V C 2.650 178.695 176.094 -0.082 0.000 1.055 349 V CA 2.322 64.555 62.300 -0.112 0.000 1.038 349 V CB -1.012 30.721 31.823 -0.150 0.000 0.651 349 V HN 0.627 nan 8.190 nan 0.000 0.450 350 Q N -0.523 119.227 119.800 -0.083 0.000 2.002 350 Q HA -0.206 4.133 4.340 -0.003 0.000 0.204 350 Q C 2.644 178.627 176.000 -0.028 0.000 0.988 350 Q CA 1.559 57.327 55.803 -0.058 0.000 0.843 350 Q CB -0.248 28.460 28.738 -0.050 0.000 0.908 350 Q HN 0.497 nan 8.270 nan 0.000 0.420 351 R N 0.335 120.820 120.500 -0.026 0.000 2.115 351 R HA -0.185 4.153 4.340 -0.003 0.000 0.239 351 R C 2.217 178.542 176.300 0.040 0.000 1.133 351 R CA 1.548 57.648 56.100 -0.000 0.000 0.935 351 R CB -1.281 29.004 30.300 -0.025 0.000 0.853 351 R HN 0.332 nan 8.270 nan 0.000 0.433 352 A N 1.605 124.439 122.820 0.023 0.000 1.873 352 A HA -0.166 4.153 4.320 -0.003 0.000 0.218 352 A C 2.479 180.137 177.584 0.123 0.000 1.193 352 A CA 1.543 53.627 52.037 0.078 0.000 0.629 352 A CB -0.752 18.265 19.000 0.029 0.000 0.826 352 A HN 0.226 nan 8.150 nan 0.000 0.447 353 L N -1.127 120.113 121.223 0.029 0.000 2.083 353 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 353 L C 2.675 179.532 176.870 -0.023 0.000 1.083 353 L CA 1.825 56.641 54.840 -0.039 0.000 0.752 353 L CB -0.668 41.313 42.059 -0.130 0.000 0.899 353 L HN 0.586 nan 8.230 nan 0.000 0.433 354 E N -0.153 120.060 120.200 0.021 0.000 2.058 354 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 354 E C 2.066 178.717 176.600 0.086 0.000 0.997 354 E CA 1.551 57.972 56.400 0.035 0.000 0.801 354 E CB -0.085 29.645 29.700 0.049 0.000 0.746 354 E HN 0.374 nan 8.360 nan 0.000 0.450 355 F N 1.007 120.969 119.950 0.019 0.000 2.060 355 F HA -0.115 4.410 4.527 -0.003 0.000 0.295 355 F C 2.110 177.954 175.800 0.072 0.000 1.120 355 F CA 1.626 59.656 58.000 0.050 0.000 1.205 355 F CB -0.618 38.427 39.000 0.074 0.000 0.986 355 F HN 0.001 nan 8.300 nan 0.000 0.470 356 A N 0.546 123.367 122.820 0.002 0.000 1.917 356 A HA -0.285 4.033 4.320 -0.003 0.000 0.219 356 A C 2.339 179.907 177.584 -0.027 0.000 1.182 356 A CA 2.076 54.082 52.037 -0.051 0.000 0.633 356 A CB -1.045 18.101 19.000 0.243 0.000 0.819 356 A HN 0.521 nan 8.150 nan 0.000 0.448 357 K N -0.078 120.334 120.400 0.020 0.000 2.044 357 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 357 K C 2.000 178.578 176.600 -0.037 0.000 1.049 357 K CA 2.100 58.403 56.287 0.026 0.000 0.927 357 K CB -0.153 32.314 32.500 -0.056 0.000 0.713 357 K HN 0.657 nan 8.250 nan 0.000 0.443 358 K N -0.200 120.123 120.400 -0.128 0.000 2.128 358 K HA -0.058 4.260 4.320 -0.003 0.000 0.202 358 K C 2.086 178.562 176.600 -0.207 0.000 1.050 358 K CA 0.526 56.732 56.287 -0.136 0.000 0.966 358 K CB -0.183 32.249 32.500 -0.113 0.000 0.759 358 K HN 0.049 nan 8.250 nan 0.000 0.454 359 E N 1.135 121.077 120.200 -0.431 0.000 2.097 359 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 359 E C 1.431 177.896 176.600 -0.226 0.000 1.000 359 E CA 1.868 57.998 56.400 -0.450 0.000 0.804 359 E CB -0.260 28.848 29.700 -0.985 0.000 0.740 359 E HN 0.528 nan 8.360 nan 0.000 0.454 360 G N 0.512 109.202 108.800 -0.184 0.000 2.205 360 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.261 360 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.261 360 G C 0.532 175.362 174.900 -0.117 0.000 0.980 360 G CA 0.485 45.517 45.100 -0.112 0.000 0.632 360 G HN 0.369 nan 8.290 nan 0.000 0.533 361 N N 0.689 119.318 118.700 -0.118 0.000 2.571 361 N HA 0.203 4.941 4.740 -0.003 0.000 0.298 361 N C -0.777 174.681 175.510 -0.088 0.000 1.671 361 N CA 0.163 53.154 53.050 -0.098 0.000 0.900 361 N CB 1.234 39.681 38.487 -0.066 0.000 1.365 361 N HN 0.247 nan 8.380 nan 0.000 0.493 362 T N 1.347 115.847 114.554 -0.090 0.000 2.812 362 T HA 0.311 4.659 4.350 -0.003 0.000 0.282 362 T C -0.414 174.261 174.700 -0.041 0.000 0.990 362 T CA -0.444 61.631 62.100 -0.042 0.000 0.960 362 T CB 2.036 70.937 68.868 0.054 0.000 0.948 362 T HN 0.049 nan 8.240 nan 0.000 0.438 363 L N 5.449 126.649 121.223 -0.039 0.000 2.257 363 L HA 0.644 4.982 4.340 -0.003 0.000 0.290 363 L C -0.877 176.004 176.870 0.019 0.000 1.044 363 L CA -0.248 54.577 54.840 -0.025 0.000 0.810 363 L CB 0.544 42.600 42.059 -0.004 0.000 1.193 363 L HN 0.425 nan 8.230 nan 0.000 0.425 364 V N 6.954 126.915 119.914 0.077 0.000 2.459 364 V HA 0.521 4.639 4.120 -0.003 0.000 0.295 364 V C 0.083 176.198 176.094 0.036 0.000 1.029 364 V CA -0.421 61.922 62.300 0.071 0.000 0.874 364 V CB 1.665 33.572 31.823 0.140 0.000 0.985 364 V HN 0.640 nan 8.190 nan 0.000 0.438 365 I N 4.466 125.019 120.570 -0.028 0.000 2.545 365 I HA 0.604 4.772 4.170 -0.003 0.000 0.292 365 I C -0.975 175.067 176.117 -0.125 0.000 1.040 365 I CA -0.792 60.467 61.300 -0.069 0.000 1.068 365 I CB 2.370 40.319 38.000 -0.085 0.000 1.251 365 I HN 0.264 nan 8.210 nan 0.000 0.424 366 V N 4.631 124.461 119.914 -0.140 0.000 2.638 366 V HA 0.735 4.853 4.120 -0.003 0.000 0.306 366 V C -0.282 175.681 176.094 -0.220 0.000 1.052 366 V CA -0.204 61.990 62.300 -0.177 0.000 0.885 366 V CB 2.105 33.840 31.823 -0.147 0.000 0.999 366 V HN 0.888 nan 8.190 nan 0.000 0.424 367 T N 2.474 116.868 114.554 -0.268 0.000 2.658 367 T HA 0.788 5.137 4.350 -0.003 0.000 0.305 367 T C -1.405 173.132 174.700 -0.272 0.000 1.551 367 T CA 0.444 62.358 62.100 -0.311 0.000 0.985 367 T CB 1.734 70.318 68.868 -0.473 0.000 1.731 367 T HN 1.124 nan 8.240 nan 0.000 0.486 368 A N 0.305 122.995 122.820 -0.216 0.000 2.437 368 A HA 0.723 5.041 4.320 -0.003 0.000 0.292 368 A C 0.398 177.929 177.584 -0.087 0.000 1.173 368 A CA 0.111 52.041 52.037 -0.179 0.000 0.785 368 A CB 1.114 20.020 19.000 -0.156 0.000 1.351 368 A HN 0.870 nan 8.150 nan 0.000 0.431 369 D N -1.041 119.255 120.400 -0.172 0.000 2.277 369 D HA 0.136 4.774 4.640 -0.003 0.000 0.209 369 D C 0.404 176.556 176.300 -0.247 0.000 0.970 369 D CA 1.657 55.660 54.000 0.004 0.000 0.874 369 D CB -0.226 40.657 40.800 0.139 0.000 0.982 369 D HN 0.751 nan 8.370 nan 0.000 0.504 370 H N -2.017 116.921 119.070 -0.220 0.000 2.948 370 H HA 0.746 5.300 4.556 -0.003 0.000 0.315 370 H C -1.122 174.059 175.328 -0.245 0.000 1.360 370 H CA -0.983 54.732 56.048 -0.555 0.000 1.125 370 H CB 0.765 30.371 29.762 -0.260 0.000 1.844 370 H HN 0.076 nan 8.280 nan 0.000 0.529 371 A N 0.298 123.184 122.820 0.111 0.000 2.259 371 A HA 0.505 4.823 4.320 -0.003 0.000 0.278 371 A C -0.401 177.334 177.584 0.252 0.000 1.107 371 A CA -0.124 52.033 52.037 0.201 0.000 0.828 371 A CB 0.350 19.505 19.000 0.257 0.000 1.111 371 A HN 0.786 nan 8.150 nan 0.000 0.498 372 H N -1.890 117.259 119.070 0.132 0.000 3.471 372 H HA 0.652 5.206 4.556 -0.003 0.000 0.318 372 H C 1.190 176.577 175.328 0.099 0.000 1.676 372 H CA 0.221 56.333 56.048 0.107 0.000 1.293 372 H CB 1.583 31.388 29.762 0.072 0.000 1.738 372 H HN 0.585 nan 8.280 nan 0.000 0.690 373 A N 0.210 123.300 122.820 0.451 0.000 1.903 373 A HA 0.004 4.322 4.320 -0.003 0.000 0.213 373 A C 0.953 178.549 177.584 0.020 0.000 1.185 373 A CA 0.974 53.159 52.037 0.247 0.000 0.628 373 A CB -0.740 18.467 19.000 0.345 0.000 0.830 373 A HN 0.551 nan 8.150 nan 0.000 0.446 374 S N 0.304 115.929 115.700 -0.126 0.000 2.558 374 S HA 0.237 4.705 4.470 -0.003 0.000 0.293 374 S C -0.272 174.195 174.600 -0.221 0.000 1.292 374 S CA -0.019 57.928 58.200 -0.421 0.000 1.063 374 S CB 0.226 63.160 63.200 -0.443 0.000 0.831 374 S HN 0.503 nan 8.310 nan 0.000 0.499 375 Q N 2.207 121.852 119.800 -0.257 0.000 2.347 375 Q HA 0.500 4.838 4.340 -0.003 0.000 0.271 375 Q C -0.966 174.971 176.000 -0.106 0.000 1.064 375 Q CA -0.606 55.125 55.803 -0.121 0.000 0.800 375 Q CB 2.186 30.882 28.738 -0.070 0.000 1.304 375 Q HN 0.762 nan 8.270 nan 0.000 0.438 376 I N 3.095 123.634 120.570 -0.051 0.000 2.337 376 I HA 0.236 4.405 4.170 -0.003 0.000 0.291 376 I C 0.127 176.234 176.117 -0.017 0.000 1.046 376 I CA -0.485 60.799 61.300 -0.026 0.000 1.324 376 I CB 0.643 38.642 38.000 -0.001 0.000 1.409 376 I HN 0.330 nan 8.210 nan 0.000 0.494 377 V N 3.560 123.464 119.914 -0.016 0.000 3.158 377 V HA 0.871 4.990 4.120 -0.003 0.000 0.315 377 V C 0.257 176.347 176.094 -0.007 0.000 1.148 377 V CA -0.995 61.298 62.300 -0.011 0.000 1.042 377 V CB 1.612 33.427 31.823 -0.014 0.000 1.101 377 V HN 0.717 nan 8.190 nan 0.000 0.448 378 A N 1.434 124.249 122.820 -0.009 0.000 2.483 378 A HA 0.544 4.862 4.320 -0.003 0.000 0.238 378 A C -1.386 176.189 177.584 -0.014 0.000 1.070 378 A CA -0.542 51.489 52.037 -0.009 0.000 0.770 378 A CB -0.378 18.616 19.000 -0.011 0.000 1.008 378 A HN 0.854 nan 8.150 nan 0.000 0.497 379 P HA -0.159 nan 4.420 nan 0.000 0.216 379 P C 0.344 177.626 177.300 -0.030 0.000 1.150 379 P CA 1.836 64.927 63.100 -0.015 0.000 0.837 379 P CB -0.074 31.620 31.700 -0.010 0.000 0.786 380 D N -2.804 117.577 120.400 -0.032 0.000 2.319 380 D HA -0.014 4.624 4.640 -0.003 0.000 0.230 380 D C -0.149 176.113 176.300 -0.064 0.000 1.094 380 D CA 0.011 53.984 54.000 -0.044 0.000 0.856 380 D CB -0.979 39.802 40.800 -0.032 0.000 0.915 380 D HN -0.037 nan 8.370 nan 0.000 0.517 381 T N 1.183 115.698 114.554 -0.065 0.000 2.901 381 T HA 0.090 4.438 4.350 -0.003 0.000 0.301 381 T C 0.283 174.894 174.700 -0.148 0.000 1.012 381 T CA -0.315 61.739 62.100 -0.076 0.000 1.135 381 T CB 0.913 69.751 68.868 -0.049 0.000 0.936 381 T HN -0.025 nan 8.240 nan 0.000 0.539 382 K N 2.662 122.971 120.400 -0.152 0.000 2.347 382 K HA 0.611 4.929 4.320 -0.003 0.000 0.262 382 K C -0.343 176.202 176.600 -0.092 0.000 1.052 382 K CA -0.350 55.781 56.287 -0.260 0.000 0.946 382 K CB 1.423 33.836 32.500 -0.146 0.000 1.220 382 K HN 0.701 nan 8.250 nan 0.000 0.450 383 A N 3.494 126.275 122.820 -0.064 0.000 2.322 383 A HA 0.658 4.976 4.320 -0.003 0.000 0.327 383 A C -1.833 175.921 177.584 0.282 0.000 1.134 383 A CA -1.370 50.726 52.037 0.098 0.000 0.831 383 A CB 0.779 19.822 19.000 0.072 0.000 1.288 383 A HN 0.282 nan 8.150 nan 0.000 0.472 384 P HA 0.073 nan 4.420 nan 0.000 0.222 384 P C 0.989 178.448 177.300 0.264 0.000 1.153 384 P CA 1.481 64.729 63.100 0.247 0.000 0.798 384 P CB 0.291 32.075 31.700 0.140 0.000 0.796 385 G N -0.752 108.205 108.800 0.262 0.000 3.271 385 G HA2 0.526 4.485 3.960 -0.003 0.000 0.174 385 G HA3 0.526 4.485 3.960 -0.003 0.000 0.174 385 G C -0.928 174.162 174.900 0.316 0.000 1.385 385 G CA -0.481 44.770 45.100 0.252 0.000 0.979 385 G HN 0.006 nan 8.290 nan 0.000 0.610 386 L N 1.463 122.838 121.223 0.253 0.000 2.296 386 L HA 0.550 4.888 4.340 -0.003 0.000 0.286 386 L C 0.155 177.184 176.870 0.264 0.000 1.023 386 L CA -0.639 54.338 54.840 0.229 0.000 0.812 386 L CB 1.840 43.989 42.059 0.149 0.000 1.223 386 L HN 0.669 nan 8.230 nan 0.000 0.421 387 T N 0.117 114.787 114.554 0.192 0.000 2.887 387 T HA 0.686 5.034 4.350 -0.003 0.000 0.292 387 T C -0.902 173.874 174.700 0.126 0.000 1.087 387 T CA -0.843 61.352 62.100 0.159 0.000 1.009 387 T CB 2.558 71.472 68.868 0.076 0.000 1.203 387 T HN 0.614 nan 8.240 nan 0.000 0.518 388 Q N -0.169 119.698 119.800 0.111 0.000 2.403 388 Q HA 0.568 4.906 4.340 -0.003 0.000 0.267 388 Q C -2.087 173.957 176.000 0.074 0.000 0.991 388 Q CA -0.902 54.954 55.803 0.089 0.000 0.906 388 Q CB 1.875 30.677 28.738 0.107 0.000 1.422 388 Q HN 1.185 nan 8.270 nan 0.000 0.400 389 A N 4.209 127.063 122.820 0.056 0.000 2.274 389 A HA 0.708 5.026 4.320 -0.003 0.000 0.309 389 A C -1.158 176.472 177.584 0.076 0.000 1.226 389 A CA -0.395 51.674 52.037 0.054 0.000 0.853 389 A CB 0.358 19.376 19.000 0.031 0.000 1.146 389 A HN 0.618 nan 8.150 nan 0.000 0.518 390 L N 2.120 123.406 121.223 0.104 0.000 2.334 390 L HA 0.368 4.706 4.340 -0.003 0.000 0.273 390 L C 0.067 177.024 176.870 0.144 0.000 1.013 390 L CA -0.437 54.503 54.840 0.165 0.000 0.816 390 L CB 1.888 44.100 42.059 0.256 0.000 1.278 390 L HN 0.743 nan 8.230 nan 0.000 0.431 391 N N 0.508 119.285 118.700 0.129 0.000 2.415 391 N HA 0.267 5.005 4.740 -0.003 0.000 0.246 391 N C -0.103 175.340 175.510 -0.111 0.000 1.078 391 N CA -0.348 52.710 53.050 0.014 0.000 0.942 391 N CB 0.928 39.406 38.487 -0.016 0.000 1.140 391 N HN 0.718 nan 8.380 nan 0.000 0.501 392 T N -1.000 113.479 114.554 -0.124 0.000 2.771 392 T HA 0.105 4.453 4.350 -0.003 0.000 0.290 392 T C 1.216 175.718 174.700 -0.330 0.000 1.005 392 T CA -0.389 61.548 62.100 -0.270 0.000 0.944 392 T CB 1.016 69.825 68.868 -0.097 0.000 1.147 392 T HN 0.385 nan 8.240 nan 0.000 0.534 393 K N -0.276 119.931 120.400 -0.321 0.000 2.288 393 K HA -0.087 4.232 4.320 -0.003 0.000 0.201 393 K C 1.188 177.700 176.600 -0.146 0.000 1.048 393 K CA 1.105 57.248 56.287 -0.240 0.000 0.956 393 K CB -0.215 32.174 32.500 -0.186 0.000 0.746 393 K HN 0.544 nan 8.250 nan 0.000 0.461 394 D N 0.055 120.386 120.400 -0.115 0.000 2.348 394 D HA -0.031 4.607 4.640 -0.003 0.000 0.216 394 D C 0.845 177.102 176.300 -0.072 0.000 0.970 394 D CA 1.135 55.089 54.000 -0.077 0.000 0.889 394 D CB 0.239 41.006 40.800 -0.056 0.000 0.912 394 D HN 0.489 nan 8.370 nan 0.000 0.524 395 G N 0.788 109.534 108.800 -0.090 0.000 2.198 395 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.257 395 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.257 395 G C 0.211 175.081 174.900 -0.050 0.000 1.042 395 G CA 0.334 45.391 45.100 -0.072 0.000 0.791 395 G HN 0.633 nan 8.290 nan 0.000 0.502 396 A N -1.320 121.473 122.820 -0.046 0.000 2.423 396 A HA 1.007 5.326 4.320 -0.003 0.000 0.304 396 A C 0.310 177.884 177.584 -0.016 0.000 1.104 396 A CA -0.043 51.978 52.037 -0.027 0.000 0.757 396 A CB 2.036 21.023 19.000 -0.022 0.000 1.313 396 A HN 1.892 nan 8.150 nan 0.000 0.423 397 V N -0.103 119.809 119.914 -0.002 0.000 2.837 397 V HA 0.831 4.949 4.120 -0.003 0.000 0.310 397 V C -0.118 175.991 176.094 0.026 0.000 1.059 397 V CA -0.729 61.580 62.300 0.016 0.000 1.004 397 V CB 1.456 33.289 31.823 0.017 0.000 1.045 397 V HN 1.049 nan 8.190 nan 0.000 0.465 398 M N 4.048 123.679 119.600 0.051 0.000 2.326 398 M HA 0.652 5.130 4.480 -0.003 0.000 0.306 398 M C -1.799 174.534 176.300 0.055 0.000 1.054 398 M CA -0.587 54.746 55.300 0.055 0.000 0.922 398 M CB 2.017 34.667 32.600 0.083 0.000 1.632 398 M HN 0.648 nan 8.290 nan 0.000 0.436 399 V N 6.222 126.156 119.914 0.033 0.000 2.370 399 V HA 0.443 4.562 4.120 -0.003 0.000 0.279 399 V C 0.001 176.105 176.094 0.018 0.000 1.029 399 V CA -0.399 61.917 62.300 0.028 0.000 0.870 399 V CB 1.509 33.337 31.823 0.009 0.000 0.984 399 V HN 0.887 nan 8.190 nan 0.000 0.451 400 M N 3.905 123.524 119.600 0.032 0.000 2.300 400 M HA 0.487 4.966 4.480 -0.003 0.000 0.348 400 M C -0.095 176.190 176.300 -0.024 0.000 1.151 400 M CA -0.033 55.253 55.300 -0.023 0.000 1.046 400 M CB 1.875 34.479 32.600 0.006 0.000 1.647 400 M HN 0.644 nan 8.290 nan 0.000 0.451 401 S N 2.726 118.328 115.700 -0.163 0.000 2.526 401 S HA 0.735 5.204 4.470 -0.003 0.000 0.293 401 S C -1.828 172.588 174.600 -0.306 0.000 1.092 401 S CA -0.500 57.646 58.200 -0.090 0.000 0.980 401 S CB 1.029 64.214 63.200 -0.026 0.000 1.048 401 S HN 0.522 nan 8.310 nan 0.000 0.483 402 Y N 1.668 122.002 120.300 0.056 0.000 2.327 402 Y HA 0.608 5.157 4.550 -0.003 0.000 0.325 402 Y C 0.784 176.729 175.900 0.074 0.000 0.999 402 Y CA -0.830 57.306 58.100 0.060 0.000 1.195 402 Y CB 2.181 40.670 38.460 0.048 0.000 1.132 402 Y HN 0.876 nan 8.280 nan 0.000 0.455 403 G N 1.915 110.823 108.800 0.181 0.000 5.077 403 G HA2 0.029 3.987 3.960 -0.003 0.000 0.230 403 G HA3 0.029 3.987 3.960 -0.003 0.000 0.230 403 G C -0.118 174.854 174.900 0.119 0.000 0.924 403 G CA -0.561 44.628 45.100 0.149 0.000 0.770 403 G HN 0.550 nan 8.290 nan 0.000 0.512 404 N N -0.539 118.241 118.700 0.132 0.000 2.234 404 N HA 0.229 4.967 4.740 -0.003 0.000 0.227 404 N C -0.173 175.398 175.510 0.101 0.000 1.151 404 N CA -0.333 52.783 53.050 0.110 0.000 0.865 404 N CB 1.005 39.563 38.487 0.119 0.000 1.066 404 N HN 0.082 nan 8.380 nan 0.000 0.515 405 S N -0.768 114.992 115.700 0.101 0.000 2.584 405 S HA 0.253 4.721 4.470 -0.003 0.000 0.280 405 S C -0.258 174.381 174.600 0.065 0.000 1.162 405 S CA -0.545 57.703 58.200 0.079 0.000 0.951 405 S CB 1.060 64.313 63.200 0.088 0.000 1.108 405 S HN 0.134 nan 8.310 nan 0.000 0.464 406 E N 1.701 121.927 120.200 0.043 0.000 2.170 406 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 406 E C 0.669 177.282 176.600 0.021 0.000 0.981 406 E CA 0.437 56.853 56.400 0.026 0.000 0.830 406 E CB 0.127 29.834 29.700 0.011 0.000 0.775 406 E HN 0.607 nan 8.360 nan 0.000 0.470 407 E N 0.882 121.097 120.200 0.025 0.000 2.901 407 E HA -0.111 4.238 4.350 -0.003 0.000 0.284 407 E C 0.865 177.479 176.600 0.022 0.000 1.473 407 E CA 0.547 56.959 56.400 0.020 0.000 1.292 407 E CB 0.079 29.792 29.700 0.022 0.000 1.013 407 E HN 0.093 nan 8.360 nan 0.000 0.654 408 D N -0.439 119.972 120.400 0.019 0.000 2.117 408 D HA -0.048 4.591 4.640 -0.003 0.000 0.198 408 D C 0.086 176.399 176.300 0.022 0.000 0.982 408 D CA 1.085 55.094 54.000 0.015 0.000 0.828 408 D CB 0.049 40.855 40.800 0.012 0.000 0.967 408 D HN 0.012 nan 8.370 nan 0.000 0.464 409 S N 0.787 116.512 115.700 0.042 0.000 2.541 409 S HA 0.287 4.756 4.470 -0.003 0.000 0.283 409 S C -0.232 174.431 174.600 0.105 0.000 1.196 409 S CA -0.944 57.298 58.200 0.070 0.000 1.062 409 S CB 1.467 64.722 63.200 0.091 0.000 1.009 409 S HN 0.005 nan 8.310 nan 0.000 0.502 410 Q N 2.457 122.338 119.800 0.135 0.000 2.286 410 Q HA 0.258 4.596 4.340 -0.003 0.000 0.257 410 Q C 0.114 176.298 176.000 0.307 0.000 0.941 410 Q CA -0.210 55.716 55.803 0.204 0.000 0.912 410 Q CB 0.503 29.378 28.738 0.228 0.000 1.192 410 Q HN 0.544 nan 8.270 nan 0.000 0.410 411 E N 1.757 122.111 120.200 0.257 0.000 2.383 411 E HA 0.060 4.408 4.350 -0.003 0.000 0.264 411 E C 0.006 176.759 176.600 0.255 0.000 1.050 411 E CA 0.019 56.554 56.400 0.226 0.000 0.896 411 E CB 0.549 30.329 29.700 0.134 0.000 0.982 411 E HN 0.431 nan 8.360 nan 0.000 0.424 412 H N 0.292 119.257 119.070 -0.176 0.000 2.679 412 H HA 0.141 4.695 4.556 -0.003 0.000 0.369 412 H C 0.646 175.928 175.328 -0.076 0.000 1.178 412 H CA 0.103 55.926 56.048 -0.374 0.000 1.419 412 H CB 0.888 30.320 29.762 -0.551 0.000 1.458 412 H HN 0.499 nan 8.280 nan 0.000 0.605 413 T N -1.782 112.862 114.554 0.149 0.000 2.807 413 T HA 0.453 4.801 4.350 -0.003 0.000 0.277 413 T C 0.903 175.747 174.700 0.239 0.000 1.006 413 T CA -0.548 61.656 62.100 0.173 0.000 1.006 413 T CB 1.488 70.457 68.868 0.168 0.000 1.274 413 T HN 0.595 nan 8.240 nan 0.000 0.569 414 G N 0.516 109.454 108.800 0.229 0.000 3.863 414 G HA2 0.390 4.348 3.960 -0.003 0.000 0.290 414 G HA3 0.390 4.348 3.960 -0.003 0.000 0.290 414 G C 0.373 175.402 174.900 0.214 0.000 1.018 414 G CA 0.047 45.321 45.100 0.291 0.000 0.824 414 G HN 1.013 nan 8.290 nan 0.000 0.507 415 S N 0.248 116.081 115.700 0.222 0.000 2.603 415 S HA 0.375 4.843 4.470 -0.003 0.000 0.268 415 S C 0.522 175.254 174.600 0.220 0.000 1.317 415 S CA -0.537 57.757 58.200 0.156 0.000 1.012 415 S CB 0.921 64.201 63.200 0.135 0.000 0.926 415 S HN 0.532 nan 8.310 nan 0.000 0.539 416 Q N 1.111 120.991 119.800 0.134 0.000 2.421 416 Q HA 0.444 4.782 4.340 -0.003 0.000 0.255 416 Q C -0.484 175.676 176.000 0.267 0.000 1.013 416 Q CA -0.616 55.301 55.803 0.191 0.000 0.895 416 Q CB -0.025 28.796 28.738 0.137 0.000 1.271 416 Q HN 0.688 nan 8.270 nan 0.000 0.460 417 L N -2.144 119.281 121.223 0.336 0.000 2.341 417 L HA 0.598 4.936 4.340 -0.003 0.000 0.254 417 L C -0.308 176.630 176.870 0.113 0.000 1.040 417 L CA -1.411 53.558 54.840 0.215 0.000 0.837 417 L CB 1.228 43.412 42.059 0.208 0.000 1.425 417 L HN 0.637 nan 8.230 nan 0.000 0.414 418 R N 0.821 121.340 120.500 0.031 0.000 2.583 418 R HA 0.371 4.709 4.340 -0.003 0.000 0.274 418 R C -1.220 174.976 176.300 -0.174 0.000 0.998 418 R CA 0.210 56.286 56.100 -0.040 0.000 1.081 418 R CB 0.185 30.467 30.300 -0.030 0.000 0.940 418 R HN 0.799 nan 8.270 nan 0.000 0.413 419 I N 2.506 122.961 120.570 -0.192 0.000 2.534 419 I HA 0.468 4.636 4.170 -0.003 0.000 0.288 419 I C -1.564 174.465 176.117 -0.145 0.000 1.077 419 I CA -0.118 60.998 61.300 -0.306 0.000 1.051 419 I CB 1.956 39.688 38.000 -0.447 0.000 1.234 419 I HN 0.679 nan 8.210 nan 0.000 0.425 420 A N 5.558 128.301 122.820 -0.129 0.000 2.435 420 A HA 1.044 5.362 4.320 -0.003 0.000 0.304 420 A C -1.177 176.384 177.584 -0.039 0.000 1.064 420 A CA 0.005 52.009 52.037 -0.055 0.000 0.727 420 A CB 1.621 20.599 19.000 -0.036 0.000 1.284 420 A HN 1.326 nan 8.150 nan 0.000 0.415 421 A N 0.111 122.938 122.820 0.013 0.000 2.552 421 A HA 0.895 5.213 4.320 -0.003 0.000 0.288 421 A C -1.709 175.956 177.584 0.134 0.000 1.193 421 A CA -0.477 51.587 52.037 0.045 0.000 0.713 421 A CB 1.295 20.308 19.000 0.022 0.000 1.305 421 A HN 2.068 nan 8.150 nan 0.000 0.424 422 Y N -0.619 119.671 120.300 -0.017 0.000 2.376 422 Y HA 0.542 5.091 4.550 -0.003 0.000 0.321 422 Y C -0.049 175.841 175.900 -0.017 0.000 1.189 422 Y CA 0.536 58.628 58.100 -0.013 0.000 1.069 422 Y CB 1.150 39.602 38.460 -0.012 0.000 1.292 422 Y HN 2.352 nan 8.280 nan 0.000 0.430 423 G N 4.840 113.194 108.800 -0.745 0.000 2.343 423 G HA2 0.020 3.978 3.960 -0.003 0.000 0.562 423 G HA3 0.020 3.978 3.960 -0.003 0.000 0.562 423 G C -3.247 171.458 174.900 -0.326 0.000 1.269 423 G CA -0.854 43.870 45.100 -0.627 0.000 1.011 423 G HN 0.497 nan 8.290 nan 0.000 0.498 424 P HA 0.163 nan 4.420 nan 0.000 0.261 424 P C 0.165 177.363 177.300 -0.170 0.000 1.183 424 P CA 1.195 64.120 63.100 -0.292 0.000 0.761 424 P CB -0.081 31.453 31.700 -0.276 0.000 0.785 425 H N 1.126 120.150 119.070 -0.076 0.000 3.428 425 H HA -0.175 4.379 4.556 -0.003 0.000 0.204 425 H C 1.322 176.628 175.328 -0.036 0.000 1.078 425 H CA 0.963 56.985 56.048 -0.044 0.000 1.183 425 H CB -2.143 27.600 29.762 -0.031 0.000 1.132 425 H HN 0.580 nan 8.280 nan 0.000 0.323 426 A N 0.846 123.683 122.820 0.028 0.000 2.125 426 A HA 0.172 4.490 4.320 -0.003 0.000 0.219 426 A C 2.533 180.136 177.584 0.031 0.000 1.156 426 A CA 1.774 53.821 52.037 0.017 0.000 0.671 426 A CB -0.490 18.497 19.000 -0.021 0.000 0.794 426 A HN 0.601 nan 8.150 nan 0.000 0.459 427 A N 0.844 123.684 122.820 0.035 0.000 1.940 427 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 427 A C 1.726 179.341 177.584 0.050 0.000 1.176 427 A CA 1.611 53.670 52.037 0.038 0.000 0.631 427 A CB -0.623 18.399 19.000 0.038 0.000 0.814 427 A HN 0.570 nan 8.150 nan 0.000 0.446 428 N N 0.119 118.857 118.700 0.064 0.000 2.635 428 N HA -0.102 4.636 4.740 -0.003 0.000 0.191 428 N C 1.429 176.981 175.510 0.070 0.000 1.155 428 N CA 1.512 54.602 53.050 0.066 0.000 0.927 428 N CB -0.002 38.525 38.487 0.066 0.000 0.976 428 N HN 0.628 nan 8.380 nan 0.000 0.448 429 V N -3.260 116.688 119.914 0.057 0.000 3.621 429 V HA 0.198 4.317 4.120 -0.003 0.000 0.263 429 V C 0.918 177.042 176.094 0.050 0.000 1.272 429 V CA -0.090 62.242 62.300 0.053 0.000 1.080 429 V CB -0.125 31.708 31.823 0.017 0.000 0.816 429 V HN -0.220 nan 8.190 nan 0.000 0.451 430 V N 3.000 122.941 119.914 0.046 0.000 2.740 430 V HA 0.627 4.745 4.120 -0.003 0.000 0.303 430 V C 1.260 177.385 176.094 0.052 0.000 1.054 430 V CA 1.040 63.367 62.300 0.043 0.000 1.106 430 V CB -0.407 31.438 31.823 0.038 0.000 0.957 430 V HN 1.127 nan 8.190 nan 0.000 0.486 431 G N 3.380 112.211 108.800 0.052 0.000 2.681 431 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.220 431 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.220 431 G C -0.833 174.113 174.900 0.077 0.000 1.353 431 G CA -0.191 44.943 45.100 0.058 0.000 0.872 431 G HN 1.122 nan 8.290 nan 0.000 0.557 432 L N 1.566 122.836 121.223 0.079 0.000 2.360 432 L HA 0.688 5.026 4.340 -0.003 0.000 0.276 432 L C 1.158 178.097 176.870 0.114 0.000 1.121 432 L CA 1.224 56.124 54.840 0.100 0.000 0.845 432 L CB 0.768 42.878 42.059 0.085 0.000 1.143 432 L HN 1.554 nan 8.230 nan 0.000 0.452 433 T N 0.333 114.982 114.554 0.158 0.000 2.841 433 T HA 0.527 4.875 4.350 -0.003 0.000 0.296 433 T C -0.933 173.870 174.700 0.172 0.000 1.166 433 T CA -0.912 61.287 62.100 0.164 0.000 1.007 433 T CB 1.371 70.344 68.868 0.174 0.000 1.253 433 T HN 0.558 nan 8.240 nan 0.000 0.511 434 D N -0.594 119.879 120.400 0.120 0.000 2.217 434 D HA 0.302 4.941 4.640 -0.003 0.000 0.248 434 D C 1.262 177.557 176.300 -0.010 0.000 1.008 434 D CA -0.573 53.436 54.000 0.015 0.000 0.914 434 D CB 1.942 42.736 40.800 -0.010 0.000 1.182 434 D HN 0.666 nan 8.370 nan 0.000 0.451 435 Q N 0.504 120.140 119.800 -0.274 0.000 2.248 435 Q HA -0.184 4.155 4.340 -0.003 0.000 0.208 435 Q C 1.419 177.481 176.000 0.104 0.000 0.984 435 Q CA 2.020 57.681 55.803 -0.236 0.000 0.875 435 Q CB 0.041 28.567 28.738 -0.353 0.000 0.910 435 Q HN 0.747 nan 8.270 nan 0.000 0.433 436 T N -2.231 112.362 114.554 0.066 0.000 2.995 436 T HA -0.082 4.267 4.350 -0.003 0.000 0.269 436 T C 1.195 176.122 174.700 0.378 0.000 1.091 436 T CA 0.928 63.135 62.100 0.178 0.000 1.128 436 T CB -0.098 68.833 68.868 0.105 0.000 0.891 436 T HN 0.193 nan 8.240 nan 0.000 0.492 437 D N 1.074 121.647 120.400 0.288 0.000 2.178 437 D HA -0.031 4.607 4.640 -0.003 0.000 0.201 437 D C 1.952 178.456 176.300 0.340 0.000 0.980 437 D CA 0.538 54.727 54.000 0.315 0.000 0.842 437 D CB -0.206 40.718 40.800 0.205 0.000 0.948 437 D HN 0.240 nan 8.370 nan 0.000 0.472 438 L N 0.470 121.896 121.223 0.339 0.000 2.079 438 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 438 L C 2.036 179.071 176.870 0.275 0.000 1.081 438 L CA 1.352 56.375 54.840 0.306 0.000 0.752 438 L CB -0.956 41.329 42.059 0.377 0.000 0.896 438 L HN -0.029 nan 8.230 nan 0.000 0.433 439 F N -0.991 119.060 119.950 0.168 0.000 2.102 439 F HA -0.274 4.251 4.527 -0.003 0.000 0.298 439 F C 2.088 177.827 175.800 -0.101 0.000 1.105 439 F CA 1.695 59.694 58.000 -0.002 0.000 1.239 439 F CB -0.540 38.361 39.000 -0.164 0.000 0.991 439 F HN 0.136 nan 8.300 nan 0.000 0.474 440 Y N 0.227 120.590 120.300 0.104 0.000 2.293 440 Y HA -0.155 4.393 4.550 -0.003 0.000 0.291 440 Y C 2.681 178.514 175.900 -0.113 0.000 1.137 440 Y CA 1.728 59.806 58.100 -0.036 0.000 1.202 440 Y CB -1.199 37.333 38.460 0.120 0.000 0.990 440 Y HN 0.012 nan 8.280 nan 0.000 0.537 441 T N 0.081 114.694 114.554 0.098 0.000 2.746 441 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 441 T C 1.911 176.565 174.700 -0.076 0.000 1.039 441 T CA 1.600 63.706 62.100 0.010 0.000 1.142 441 T CB -0.284 68.622 68.868 0.064 0.000 0.866 441 T HN 0.297 nan 8.240 nan 0.000 0.444 442 M N 0.439 119.987 119.600 -0.086 0.000 2.254 442 M HA -0.015 4.463 4.480 -0.003 0.000 0.265 442 M C 2.410 178.594 176.300 -0.193 0.000 1.066 442 M CA 1.296 56.541 55.300 -0.091 0.000 1.123 442 M CB -0.311 32.281 32.600 -0.013 0.000 1.388 442 M HN 0.110 nan 8.290 nan 0.000 0.425 443 K N 0.712 120.898 120.400 -0.355 0.000 2.057 443 K HA -0.095 4.224 4.320 -0.003 0.000 0.206 443 K C 1.982 178.466 176.600 -0.194 0.000 1.050 443 K CA 1.393 57.468 56.287 -0.353 0.000 0.935 443 K CB -0.001 32.169 32.500 -0.550 0.000 0.715 443 K HN 0.253 nan 8.250 nan 0.000 0.439 444 A N 0.973 123.689 122.820 -0.174 0.000 1.872 444 A HA -0.024 4.294 4.320 -0.003 0.000 0.214 444 A C 2.308 179.763 177.584 -0.216 0.000 1.187 444 A CA 1.590 53.526 52.037 -0.170 0.000 0.614 444 A CB -0.764 18.122 19.000 -0.190 0.000 0.826 444 A HN 0.435 nan 8.150 nan 0.000 0.442 445 A N -0.415 122.243 122.820 -0.270 0.000 1.940 445 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 445 A C 2.090 179.694 177.584 0.033 0.000 1.176 445 A CA 1.630 53.612 52.037 -0.092 0.000 0.631 445 A CB -0.556 18.479 19.000 0.058 0.000 0.814 445 A HN 0.465 nan 8.150 nan 0.000 0.446 446 L N -1.592 119.615 121.223 -0.026 0.000 2.418 446 L HA 0.135 4.473 4.340 -0.003 0.000 0.218 446 L C 1.838 178.698 176.870 -0.017 0.000 1.125 446 L CA 0.663 55.495 54.840 -0.013 0.000 0.835 446 L CB -0.112 41.929 42.059 -0.030 0.000 0.953 446 L HN 0.610 nan 8.230 nan 0.000 0.454 447 G N 0.192 108.971 108.800 -0.036 0.000 2.168 447 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.263 447 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.263 447 G C 0.205 175.085 174.900 -0.033 0.000 0.977 447 G CA 0.049 45.134 45.100 -0.024 0.000 0.659 447 G HN 0.147 nan 8.290 nan 0.000 0.533 448 L N 0.634 121.822 121.223 -0.058 0.000 2.543 448 L HA 0.469 4.807 4.340 -0.003 0.000 0.285 448 L C 0.859 177.698 176.870 -0.052 0.000 1.236 448 L CA 1.574 56.374 54.840 -0.066 0.000 0.871 448 L CB 0.455 42.440 42.059 -0.122 0.000 1.121 448 L HN 0.693 nan 8.230 nan 0.000 0.501 449 K N 0.000 120.383 120.400 -0.028 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 449 K CB 0.000 32.501 32.500 0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543