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 1ed8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS 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 HAANPcGQIG 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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 P HA 0.125 nan 4.420 nan 0.000 0.252 2 P C 1.135 178.460 177.300 0.042 0.000 1.694 2 P CA -0.047 63.077 63.100 0.040 0.000 1.163 2 P CB 0.219 31.944 31.700 0.043 0.000 1.934 3 E N 2.094 122.308 120.200 0.023 0.000 2.130 3 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 3 E C 0.261 176.874 176.600 0.022 0.000 0.998 3 E CA 0.870 57.276 56.400 0.010 0.000 0.806 3 E CB -0.254 29.439 29.700 -0.012 0.000 0.738 3 E HN 0.414 nan 8.360 nan 0.000 0.459 4 M N 2.541 122.168 119.600 0.046 0.000 2.129 4 M HA 0.360 4.840 4.480 -0.001 0.000 0.348 4 M C -2.371 174.065 176.300 0.228 0.000 1.116 4 M CA -2.334 53.009 55.300 0.072 0.000 1.022 4 M CB 1.726 34.276 32.600 -0.084 0.000 1.599 4 M HN -0.102 nan 8.290 nan 0.000 0.449 5 P HA 0.245 nan 4.420 nan 0.000 0.278 5 P C -0.799 176.615 177.300 0.191 0.000 1.238 5 P CA -0.436 62.751 63.100 0.145 0.000 0.794 5 P CB 1.101 32.849 31.700 0.080 0.000 0.955 6 V N 1.425 121.368 119.914 0.049 0.000 2.975 6 V HA 0.446 4.565 4.120 -0.001 0.000 0.318 6 V C -0.065 176.050 176.094 0.034 0.000 1.077 6 V CA -1.198 61.081 62.300 -0.034 0.000 1.000 6 V CB 1.108 32.793 31.823 -0.230 0.000 1.066 6 V HN 0.280 nan 8.190 nan 0.000 0.452 7 L N 2.709 123.978 121.223 0.077 0.000 2.456 7 L HA 0.297 4.637 4.340 -0.001 0.000 0.277 7 L C 1.218 178.167 176.870 0.132 0.000 1.124 7 L CA 0.078 54.977 54.840 0.098 0.000 0.880 7 L CB 0.337 42.496 42.059 0.165 0.000 1.192 7 L HN 0.842 nan 8.230 nan 0.000 0.463 8 E N 1.695 121.913 120.200 0.029 0.000 2.152 8 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 8 E C 0.498 177.091 176.600 -0.012 0.000 0.983 8 E CA 0.607 57.032 56.400 0.042 0.000 0.818 8 E CB 0.155 29.857 29.700 0.003 0.000 0.758 8 E HN 0.513 nan 8.360 nan 0.000 0.467 9 N N -0.245 118.280 118.700 -0.292 0.000 2.839 9 N HA 0.081 4.821 4.740 -0.001 0.000 0.258 9 N C -1.245 173.776 175.510 -0.817 0.000 1.150 9 N CA -0.193 52.476 53.050 -0.636 0.000 0.957 9 N CB 0.860 39.192 38.487 -0.258 0.000 1.560 9 N HN -0.081 nan 8.380 nan 0.000 0.588 10 R N 1.391 120.969 120.500 -1.536 0.000 2.748 10 R HA 0.345 4.685 4.340 -0.001 0.000 0.395 10 R C 0.020 176.045 176.300 -0.458 0.000 1.128 10 R CA -0.345 55.294 56.100 -0.768 0.000 1.042 10 R CB 0.928 30.956 30.300 -0.453 0.000 1.392 10 R HN 0.482 nan 8.270 nan 0.000 0.582 11 A N 0.837 123.415 122.820 -0.403 0.000 2.287 11 A HA 0.660 4.980 4.320 -0.001 0.000 0.273 11 A C 0.344 177.872 177.584 -0.093 0.000 1.091 11 A CA -0.369 51.609 52.037 -0.099 0.000 0.817 11 A CB 0.457 19.434 19.000 -0.039 0.000 1.069 11 A HN 0.375 nan 8.150 nan 0.000 0.492 12 A N 0.244 123.036 122.820 -0.048 0.000 2.565 12 A HA 0.234 4.553 4.320 -0.001 0.000 0.237 12 A C 0.939 178.492 177.584 -0.052 0.000 1.053 12 A CA 0.034 52.044 52.037 -0.045 0.000 0.755 12 A CB 0.067 19.049 19.000 -0.030 0.000 0.980 12 A HN 0.780 nan 8.150 nan 0.000 0.506 13 Q N 1.231 120.999 119.800 -0.052 0.000 2.378 13 Q HA 0.090 4.430 4.340 -0.001 0.000 0.205 13 Q C 1.081 177.058 176.000 -0.038 0.000 0.954 13 Q CA 1.291 57.063 55.803 -0.051 0.000 0.901 13 Q CB 0.223 28.930 28.738 -0.052 0.000 0.981 13 Q HN 0.966 nan 8.270 nan 0.000 0.483 14 G N -0.273 108.508 108.800 -0.031 0.000 3.008 14 G HA2 0.050 4.010 3.960 -0.001 0.000 0.148 14 G HA3 0.050 4.010 3.960 -0.001 0.000 0.148 14 G C -1.514 173.372 174.900 -0.022 0.000 1.184 14 G CA -0.421 44.664 45.100 -0.025 0.000 1.087 14 G HN 0.048 nan 8.290 nan 0.000 0.602 15 D N 1.492 121.881 120.400 -0.019 0.000 2.336 15 D HA 0.152 4.791 4.640 -0.001 0.000 0.249 15 D C 2.023 178.313 176.300 -0.017 0.000 1.213 15 D CA -0.542 53.447 54.000 -0.018 0.000 0.870 15 D CB 0.784 41.575 40.800 -0.016 0.000 1.076 15 D HN 0.451 nan 8.370 nan 0.000 0.483 16 I N 1.677 122.237 120.570 -0.017 0.000 2.530 16 I HA -0.198 3.972 4.170 -0.001 0.000 0.257 16 I C 1.398 177.507 176.117 -0.014 0.000 1.179 16 I CA 1.448 62.738 61.300 -0.016 0.000 1.440 16 I CB -0.571 37.419 38.000 -0.017 0.000 1.087 16 I HN 0.323 nan 8.210 nan 0.000 0.440 17 T N -1.314 113.232 114.554 -0.013 0.000 3.100 17 T HA 0.510 4.859 4.350 -0.001 0.000 0.253 17 T C 0.759 175.453 174.700 -0.011 0.000 1.118 17 T CA 0.165 62.258 62.100 -0.011 0.000 1.058 17 T CB -0.186 68.675 68.868 -0.011 0.000 0.953 17 T HN 0.470 nan 8.240 nan 0.000 0.515 18 A N 1.905 124.718 122.820 -0.012 0.000 2.299 18 A HA 0.762 5.082 4.320 -0.001 0.000 0.332 18 A C -2.782 174.796 177.584 -0.011 0.000 1.131 18 A CA -2.325 49.705 52.037 -0.011 0.000 0.844 18 A CB 0.461 19.454 19.000 -0.012 0.000 1.251 18 A HN 0.201 nan 8.150 nan 0.000 0.486 19 P HA 0.276 nan 4.420 nan 0.000 0.262 19 P C 0.918 178.211 177.300 -0.012 0.000 1.199 19 P CA 1.790 64.884 63.100 -0.010 0.000 0.763 19 P CB 0.462 32.156 31.700 -0.009 0.000 0.790 20 G N 3.115 111.907 108.800 -0.013 0.000 2.189 20 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.267 20 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.267 20 G C 1.241 176.130 174.900 -0.018 0.000 0.975 20 G CA 0.354 45.444 45.100 -0.015 0.000 0.644 20 G HN 0.736 nan 8.290 nan 0.000 0.537 21 G N 0.157 108.946 108.800 -0.017 0.000 2.484 21 G HA2 0.319 4.278 3.960 -0.001 0.000 0.218 21 G HA3 0.319 4.278 3.960 -0.001 0.000 0.218 21 G C 1.579 176.466 174.900 -0.022 0.000 1.130 21 G CA 1.816 46.904 45.100 -0.020 0.000 0.784 21 G HN 1.571 nan 8.290 nan 0.000 0.543 22 A N -0.031 122.777 122.820 -0.020 0.000 2.275 22 A HA 0.392 4.712 4.320 -0.001 0.000 0.212 22 A C 1.276 178.846 177.584 -0.022 0.000 1.201 22 A CA -0.455 51.570 52.037 -0.019 0.000 0.843 22 A CB 0.006 18.997 19.000 -0.014 0.000 0.873 22 A HN 0.293 nan 8.150 nan 0.000 0.492 23 R N 0.113 120.598 120.500 -0.025 0.000 2.570 23 R HA 0.193 4.532 4.340 -0.001 0.000 0.277 23 R C 0.572 176.848 176.300 -0.041 0.000 1.039 23 R CA 0.093 56.176 56.100 -0.028 0.000 1.065 23 R CB 0.397 30.680 30.300 -0.028 0.000 0.964 23 R HN 0.372 nan 8.270 nan 0.000 0.428 24 R N 1.986 122.461 120.500 -0.043 0.000 2.308 24 R HA 0.200 4.540 4.340 -0.001 0.000 0.202 24 R C 0.192 176.441 176.300 -0.084 0.000 0.898 24 R CA 0.212 56.269 56.100 -0.070 0.000 1.046 24 R CB 0.337 30.603 30.300 -0.057 0.000 1.026 24 R HN 0.374 nan 8.270 nan 0.000 0.512 25 L N 0.207 121.396 121.223 -0.057 0.000 2.334 25 L HA 0.313 4.653 4.340 -0.001 0.000 0.270 25 L C 1.163 178.004 176.870 -0.049 0.000 1.018 25 L CA -0.351 54.457 54.840 -0.054 0.000 0.811 25 L CB 1.895 43.934 42.059 -0.033 0.000 1.271 25 L HN 0.035 nan 8.230 nan 0.000 0.443 26 T N -3.053 111.473 114.554 -0.047 0.000 3.040 26 T HA 0.479 4.829 4.350 -0.001 0.000 0.266 26 T C 0.406 175.088 174.700 -0.029 0.000 1.005 26 T CA 0.161 62.237 62.100 -0.040 0.000 0.906 26 T CB 0.688 69.529 68.868 -0.045 0.000 1.082 26 T HN 0.823 nan 8.240 nan 0.000 0.531 27 G N 0.421 109.205 108.800 -0.026 0.000 2.342 27 G HA2 0.394 4.354 3.960 -0.001 0.000 0.297 27 G HA3 0.394 4.354 3.960 -0.001 0.000 0.297 27 G C -2.126 172.765 174.900 -0.016 0.000 1.313 27 G CA -0.843 44.246 45.100 -0.019 0.000 0.830 27 G HN 0.187 nan 8.290 nan 0.000 0.506 28 D N -0.432 119.961 120.400 -0.012 0.000 2.455 28 D HA 0.315 4.955 4.640 -0.001 0.000 0.241 28 D C 1.155 177.450 176.300 -0.008 0.000 1.138 28 D CA 0.196 54.191 54.000 -0.009 0.000 0.877 28 D CB 0.862 41.658 40.800 -0.007 0.000 1.187 28 D HN 0.206 nan 8.370 nan 0.000 0.451 29 Q N 1.982 121.779 119.800 -0.005 0.000 2.319 29 Q HA 0.016 4.356 4.340 -0.001 0.000 0.202 29 Q C 1.558 177.558 176.000 0.001 0.000 0.896 29 Q CA 0.190 55.992 55.803 -0.002 0.000 0.942 29 Q CB 0.413 29.152 28.738 0.000 0.000 1.083 29 Q HN 0.571 nan 8.270 nan 0.000 0.510 30 T N 1.402 115.955 114.554 -0.001 0.000 2.635 30 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 30 T C 1.882 176.581 174.700 -0.001 0.000 1.040 30 T CA 1.839 63.939 62.100 -0.001 0.000 1.156 30 T CB -0.119 68.748 68.868 -0.002 0.000 0.863 30 T HN 0.428 nan 8.240 nan 0.000 0.430 31 A N 1.305 124.124 122.820 -0.002 0.000 1.933 31 A HA 0.210 4.530 4.320 -0.001 0.000 0.218 31 A C 2.639 180.223 177.584 0.001 0.000 1.175 31 A CA 1.766 53.801 52.037 -0.002 0.000 0.628 31 A CB -1.040 17.958 19.000 -0.003 0.000 0.814 31 A HN 0.524 nan 8.150 nan 0.000 0.444 32 A N -0.794 122.028 122.820 0.004 0.000 1.930 32 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 32 A C 2.051 179.644 177.584 0.014 0.000 1.175 32 A CA 1.540 53.584 52.037 0.011 0.000 0.627 32 A CB -0.461 18.546 19.000 0.013 0.000 0.815 32 A HN 0.405 nan 8.150 nan 0.000 0.443 33 L N -0.517 120.712 121.223 0.010 0.000 2.056 33 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 33 L C 2.664 179.534 176.870 -0.002 0.000 1.078 33 L CA 1.524 56.369 54.840 0.009 0.000 0.749 33 L CB -0.420 41.643 42.059 0.008 0.000 0.901 33 L HN 0.308 nan 8.230 nan 0.000 0.433 34 R N -0.413 120.085 120.500 -0.005 0.000 2.083 34 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 34 R C 1.687 177.977 176.300 -0.017 0.000 1.137 34 R CA 1.609 57.702 56.100 -0.012 0.000 0.951 34 R CB -0.552 29.741 30.300 -0.010 0.000 0.851 34 R HN 0.346 nan 8.270 nan 0.000 0.434 35 D N -0.191 120.203 120.400 -0.009 0.000 2.309 35 D HA -0.055 4.584 4.640 -0.001 0.000 0.212 35 D C 1.222 177.512 176.300 -0.017 0.000 0.968 35 D CA 1.001 54.995 54.000 -0.010 0.000 0.882 35 D CB 0.054 40.856 40.800 0.003 0.000 0.918 35 D HN 0.044 nan 8.370 nan 0.000 0.503 36 S N -0.528 115.163 115.700 -0.014 0.000 2.575 36 S HA 0.173 4.642 4.470 -0.001 0.000 0.215 36 S C 0.789 175.348 174.600 -0.069 0.000 0.966 36 S CA -0.188 57.995 58.200 -0.028 0.000 0.911 36 S CB 0.512 63.718 63.200 0.009 0.000 0.780 36 S HN 0.181 nan 8.310 nan 0.000 0.514 37 L N 2.155 123.341 121.223 -0.061 0.000 2.259 37 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 37 L C -0.009 176.803 176.870 -0.097 0.000 1.051 37 L CA -0.290 54.504 54.840 -0.077 0.000 0.824 37 L CB 1.187 43.211 42.059 -0.057 0.000 1.206 37 L HN 0.017 nan 8.230 nan 0.000 0.429 38 S N 1.236 116.855 115.700 -0.134 0.000 2.571 38 S HA 0.327 4.797 4.470 -0.001 0.000 0.284 38 S C -0.166 174.287 174.600 -0.246 0.000 1.128 38 S CA -0.788 57.321 58.200 -0.152 0.000 0.970 38 S CB 1.398 64.520 63.200 -0.129 0.000 1.039 38 S HN 0.694 nan 8.310 nan 0.000 0.485 39 D N 2.629 122.879 120.400 -0.251 0.000 2.368 39 D HA 0.239 4.878 4.640 -0.001 0.000 0.218 39 D C 0.166 176.342 176.300 -0.207 0.000 1.112 39 D CA -0.289 53.476 54.000 -0.392 0.000 0.834 39 D CB 0.029 40.652 40.800 -0.295 0.000 0.953 39 D HN 0.174 nan 8.370 nan 0.000 0.505 40 K N 1.352 121.689 120.400 -0.105 0.000 2.276 40 K HA 0.328 4.648 4.320 -0.001 0.000 0.259 40 K C -2.344 174.323 176.600 0.113 0.000 1.001 40 K CA -1.516 54.770 56.287 -0.002 0.000 0.927 40 K CB 0.090 32.578 32.500 -0.021 0.000 0.969 40 K HN 0.026 nan 8.250 nan 0.000 0.490 41 P HA 0.126 nan 4.420 nan 0.000 0.272 41 P C -1.441 175.890 177.300 0.052 0.000 1.223 41 P CA -0.328 62.832 63.100 0.100 0.000 0.784 41 P CB 0.956 32.675 31.700 0.033 0.000 0.923 42 A N 2.045 124.872 122.820 0.011 0.000 2.290 42 A HA 0.290 4.609 4.320 -0.001 0.000 0.310 42 A C 1.208 178.761 177.584 -0.052 0.000 1.202 42 A CA -0.369 51.653 52.037 -0.024 0.000 0.837 42 A CB 0.303 19.276 19.000 -0.045 0.000 1.139 42 A HN 0.567 nan 8.150 nan 0.000 0.509 43 K N 1.771 122.136 120.400 -0.058 0.000 2.098 43 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 43 K C 0.090 176.610 176.600 -0.134 0.000 1.051 43 K CA 1.036 57.286 56.287 -0.062 0.000 0.957 43 K CB 0.027 32.506 32.500 -0.036 0.000 0.738 43 K HN 0.838 nan 8.250 nan 0.000 0.447 44 N N 0.018 118.591 118.700 -0.213 0.000 2.321 44 N HA 0.334 5.074 4.740 -0.001 0.000 0.290 44 N C -1.164 174.175 175.510 -0.286 0.000 1.212 44 N CA -0.559 52.221 53.050 -0.450 0.000 0.767 44 N CB 2.184 40.060 38.487 -1.018 0.000 1.494 44 N HN -0.047 nan 8.380 nan 0.000 0.479 45 I N 1.360 121.760 120.570 -0.284 0.000 2.533 45 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 45 I C -0.752 175.268 176.117 -0.161 0.000 1.056 45 I CA -0.641 60.592 61.300 -0.111 0.000 1.057 45 I CB 2.138 40.184 38.000 0.077 0.000 1.240 45 I HN 0.302 nan 8.210 nan 0.000 0.423 46 I N 6.767 127.281 120.570 -0.093 0.000 2.411 46 I HA 0.284 4.454 4.170 -0.001 0.000 0.284 46 I C -0.981 175.066 176.117 -0.117 0.000 1.012 46 I CA -0.645 60.594 61.300 -0.103 0.000 1.119 46 I CB 1.941 39.946 38.000 0.009 0.000 1.261 46 I HN 0.289 nan 8.210 nan 0.000 0.448 47 L N 8.433 129.540 121.223 -0.193 0.000 2.262 47 L HA 0.531 4.871 4.340 -0.001 0.000 0.288 47 L C -1.110 175.658 176.870 -0.171 0.000 1.035 47 L CA -0.129 54.613 54.840 -0.163 0.000 0.820 47 L CB 0.834 42.822 42.059 -0.118 0.000 1.204 47 L HN 0.434 nan 8.230 nan 0.000 0.424 48 L N 6.695 127.818 121.223 -0.166 0.000 2.280 48 L HA 0.511 4.851 4.340 -0.001 0.000 0.287 48 L C -0.572 176.180 176.870 -0.197 0.000 1.023 48 L CA -0.133 54.613 54.840 -0.157 0.000 0.819 48 L CB 1.290 43.269 42.059 -0.134 0.000 1.212 48 L HN 0.416 nan 8.230 nan 0.000 0.420 49 I N 2.748 123.211 120.570 -0.178 0.000 2.362 49 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 49 I C 0.671 176.711 176.117 -0.128 0.000 0.994 49 I CA -0.470 60.716 61.300 -0.191 0.000 1.158 49 I CB 1.565 39.466 38.000 -0.165 0.000 1.315 49 I HN 0.598 nan 8.210 nan 0.000 0.451 50 G N 4.926 113.639 108.800 -0.145 0.000 2.356 50 G HA2 0.158 4.118 3.960 -0.001 0.000 0.312 50 G HA3 0.158 4.118 3.960 -0.001 0.000 0.312 50 G C -0.231 174.598 174.900 -0.118 0.000 1.096 50 G CA -0.325 44.699 45.100 -0.128 0.000 0.950 50 G HN 0.597 nan 8.290 nan 0.000 0.428 51 D N 2.127 122.482 120.400 -0.074 0.000 2.401 51 D HA 0.305 4.944 4.640 -0.001 0.000 0.254 51 D C 1.466 177.689 176.300 -0.127 0.000 1.192 51 D CA 1.328 55.279 54.000 -0.082 0.000 0.885 51 D CB 0.925 41.747 40.800 0.038 0.000 1.147 51 D HN 0.774 nan 8.370 nan 0.000 0.478 52 G N 4.161 112.754 108.800 -0.345 0.000 2.155 52 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 52 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 52 G C 0.726 175.576 174.900 -0.082 0.000 0.983 52 G CA 0.463 45.436 45.100 -0.211 0.000 0.676 52 G HN 0.588 nan 8.290 nan 0.000 0.528 53 M N 2.121 121.645 119.600 -0.125 0.000 3.442 53 M HA 0.455 4.935 4.480 -0.001 0.000 0.232 53 M C 1.120 177.383 176.300 -0.061 0.000 1.508 53 M CA 0.526 55.774 55.300 -0.087 0.000 1.647 53 M CB -0.710 31.821 32.600 -0.115 0.000 1.126 53 M HN 0.277 nan 8.290 nan 0.000 0.557 54 G N 1.376 110.168 108.800 -0.014 0.000 2.588 54 G HA2 0.082 4.041 3.960 -0.001 0.000 0.281 54 G HA3 0.082 4.041 3.960 -0.001 0.000 0.281 54 G C 0.287 175.204 174.900 0.028 0.000 1.236 54 G CA -0.458 44.656 45.100 0.024 0.000 0.969 54 G HN 0.661 nan 8.290 nan 0.000 0.504 55 D N -0.698 119.729 120.400 0.046 0.000 2.182 55 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 55 D C 2.462 178.789 176.300 0.046 0.000 0.986 55 D CA 1.579 55.606 54.000 0.045 0.000 0.847 55 D CB 0.143 40.974 40.800 0.052 0.000 0.942 55 D HN 0.298 nan 8.370 nan 0.000 0.467 56 S N 0.590 116.317 115.700 0.044 0.000 2.356 56 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 56 S C 1.795 176.414 174.600 0.031 0.000 1.032 56 S CA 1.218 59.438 58.200 0.034 0.000 1.005 56 S CB 0.064 63.279 63.200 0.025 0.000 0.867 56 S HN 0.049 nan 8.310 nan 0.000 0.449 57 E N 0.975 121.191 120.200 0.027 0.000 2.110 57 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 57 E C 1.876 178.503 176.600 0.045 0.000 0.988 57 E CA 1.174 57.585 56.400 0.019 0.000 0.804 57 E CB -0.266 29.431 29.700 -0.005 0.000 0.745 57 E HN 0.597 nan 8.360 nan 0.000 0.458 58 I N 0.207 120.808 120.570 0.053 0.000 2.286 58 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 58 I C 1.985 178.215 176.117 0.189 0.000 1.104 58 I CA 1.170 62.538 61.300 0.114 0.000 1.397 58 I CB -0.311 37.738 38.000 0.082 0.000 1.072 58 I HN 0.112 nan 8.210 nan 0.000 0.417 59 T N 0.932 115.554 114.554 0.113 0.000 2.708 59 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 59 T C 2.098 176.855 174.700 0.096 0.000 1.037 59 T CA 1.528 63.682 62.100 0.091 0.000 1.146 59 T CB -0.416 68.487 68.868 0.058 0.000 0.865 59 T HN 0.462 nan 8.240 nan 0.000 0.435 60 A N 1.493 124.367 122.820 0.091 0.000 1.908 60 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 60 A C 2.625 180.309 177.584 0.167 0.000 1.181 60 A CA 1.990 54.088 52.037 0.102 0.000 0.627 60 A CB -1.092 17.946 19.000 0.063 0.000 0.818 60 A HN 0.533 nan 8.150 nan 0.000 0.445 61 A N -0.816 122.127 122.820 0.204 0.000 1.968 61 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 61 A C 2.241 180.028 177.584 0.338 0.000 1.169 61 A CA 1.452 53.676 52.037 0.313 0.000 0.638 61 A CB -0.431 18.765 19.000 0.326 0.000 0.812 61 A HN 0.544 nan 8.150 nan 0.000 0.446 62 R N -0.151 120.449 120.500 0.166 0.000 2.066 62 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 62 R C 1.783 178.008 176.300 -0.124 0.000 1.131 62 R CA 1.630 57.536 56.100 -0.323 0.000 0.955 62 R CB -0.338 29.780 30.300 -0.303 0.000 0.851 62 R HN 0.485 nan 8.270 nan 0.000 0.432 63 N N 0.181 118.885 118.700 0.006 0.000 2.061 63 N HA -0.243 4.497 4.740 -0.001 0.000 0.193 63 N C 1.517 177.058 175.510 0.052 0.000 1.030 63 N CA 1.599 54.663 53.050 0.024 0.000 0.856 63 N CB -0.741 37.781 38.487 0.057 0.000 1.023 63 N HN 0.315 nan 8.380 nan 0.000 0.424 64 Y N 0.975 121.303 120.300 0.047 0.000 2.070 64 Y HA -0.111 4.439 4.550 -0.000 0.000 0.279 64 Y C 2.302 178.259 175.900 0.095 0.000 1.134 64 Y CA 2.250 60.403 58.100 0.089 0.000 1.113 64 Y CB -0.518 38.043 38.460 0.169 0.000 0.981 64 Y HN 0.082 nan 8.280 nan 0.000 0.487 65 A N -0.511 122.491 122.820 0.303 0.000 1.930 65 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 65 A C 1.880 179.483 177.584 0.031 0.000 1.176 65 A CA 1.626 53.822 52.037 0.265 0.000 0.632 65 A CB -0.256 19.028 19.000 0.473 0.000 0.819 65 A HN 0.532 nan 8.150 nan 0.000 0.445 66 E N -1.365 118.776 120.200 -0.100 0.000 2.447 66 E HA 0.325 4.675 4.350 -0.001 0.000 0.204 66 E C 0.821 177.350 176.600 -0.117 0.000 0.977 66 E CA 0.741 57.050 56.400 -0.152 0.000 0.950 66 E CB 0.438 29.949 29.700 -0.316 0.000 0.975 66 E HN 0.714 nan 8.360 nan 0.000 0.496 67 G N 0.959 109.693 108.800 -0.110 0.000 2.692 67 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 67 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 67 G C 0.830 175.688 174.900 -0.071 0.000 1.243 67 G CA -0.020 45.031 45.100 -0.082 0.000 0.782 67 G HN 0.211 nan 8.290 nan 0.000 0.625 68 A N 0.351 123.144 122.820 -0.045 0.000 1.915 68 A HA 0.132 4.451 4.320 -0.001 0.000 0.220 68 A C 2.691 180.258 177.584 -0.028 0.000 1.198 68 A CA 2.936 54.955 52.037 -0.030 0.000 0.647 68 A CB -0.768 18.222 19.000 -0.017 0.000 0.825 68 A HN 2.481 nan 8.150 nan 0.000 0.456 69 G N -1.038 107.746 108.800 -0.028 0.000 3.181 69 G HA2 0.425 4.385 3.960 -0.001 0.000 0.219 69 G HA3 0.425 4.385 3.960 -0.001 0.000 0.219 69 G C 0.652 175.544 174.900 -0.013 0.000 1.182 69 G CA 0.611 45.699 45.100 -0.019 0.000 0.791 69 G HN 0.775 nan 8.290 nan 0.000 0.537 70 G N -0.534 108.248 108.800 -0.030 0.000 2.563 70 G HA2 0.514 4.473 3.960 -0.001 0.000 0.283 70 G HA3 0.514 4.473 3.960 -0.001 0.000 0.283 70 G C -1.190 173.739 174.900 0.048 0.000 1.309 70 G CA -0.843 44.244 45.100 -0.021 0.000 1.022 70 G HN 0.264 nan 8.290 nan 0.000 0.501 71 F N -1.059 118.789 119.950 -0.171 0.000 2.604 71 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 71 F C -1.535 174.205 175.800 -0.100 0.000 1.136 71 F CA -1.270 56.660 58.000 -0.118 0.000 0.989 71 F CB 1.492 40.465 39.000 -0.044 0.000 1.258 71 F HN 0.282 nan 8.300 nan 0.000 0.451 72 F N 6.073 125.742 119.950 -0.468 0.000 2.438 72 F HA 0.310 4.836 4.527 -0.000 0.000 0.360 72 F C 1.273 176.553 175.800 -0.868 0.000 1.118 72 F CA -0.311 57.404 58.000 -0.476 0.000 1.164 72 F CB 1.201 40.020 39.000 -0.302 0.000 1.131 72 F HN 0.512 nan 8.300 nan 0.000 0.527 73 K N 1.844 122.023 120.400 -0.369 0.000 2.442 73 K HA -0.068 4.252 4.320 -0.001 0.000 0.198 73 K C 1.824 178.277 176.600 -0.246 0.000 1.044 73 K CA 0.977 57.058 56.287 -0.343 0.000 0.948 73 K CB 0.045 32.519 32.500 -0.045 0.000 0.762 73 K HN 0.857 nan 8.250 nan 0.000 0.472 74 G N 1.034 109.709 108.800 -0.209 0.000 2.764 74 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.218 74 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.218 74 G C 1.371 176.157 174.900 -0.189 0.000 1.304 74 G CA -0.268 44.727 45.100 -0.175 0.000 0.847 74 G HN 0.017 nan 8.290 nan 0.000 0.610 75 I N 1.517 121.958 120.570 -0.216 0.000 2.185 75 I HA -0.182 3.988 4.170 -0.001 0.000 0.246 75 I C 1.615 177.668 176.117 -0.106 0.000 1.088 75 I CA 1.446 62.633 61.300 -0.188 0.000 1.347 75 I CB -0.035 37.778 38.000 -0.312 0.000 1.041 75 I HN 0.086 nan 8.210 nan 0.000 0.415 76 D N 0.272 120.590 120.400 -0.137 0.000 2.339 76 D HA 0.129 4.769 4.640 -0.001 0.000 0.217 76 D C 1.922 178.247 176.300 0.043 0.000 1.050 76 D CA 0.574 54.539 54.000 -0.058 0.000 0.856 76 D CB 0.350 41.073 40.800 -0.130 0.000 0.922 76 D HN 0.279 nan 8.370 nan 0.000 0.518 77 A N 0.158 122.941 122.820 -0.061 0.000 2.167 77 A HA 0.059 4.379 4.320 -0.001 0.000 0.214 77 A C 0.955 178.584 177.584 0.074 0.000 1.151 77 A CA 0.114 52.211 52.037 0.100 0.000 0.735 77 A CB -0.242 18.789 19.000 0.051 0.000 0.802 77 A HN 0.124 nan 8.150 nan 0.000 0.467 78 L N 0.946 122.192 121.223 0.039 0.000 2.360 78 L HA 0.196 4.536 4.340 -0.001 0.000 0.276 78 L C -1.058 175.868 176.870 0.093 0.000 1.121 78 L CA -1.155 53.722 54.840 0.063 0.000 0.845 78 L CB 0.641 42.724 42.059 0.040 0.000 1.143 78 L HN 0.121 nan 8.230 nan 0.000 0.452 79 P HA -0.052 nan 4.420 nan 0.000 0.222 79 P C 0.114 177.458 177.300 0.073 0.000 1.153 79 P CA 0.907 64.070 63.100 0.104 0.000 0.798 79 P CB 0.508 32.284 31.700 0.127 0.000 0.796 80 L N 0.722 121.985 121.223 0.067 0.000 2.287 80 L HA 0.402 4.741 4.340 -0.001 0.000 0.287 80 L C 0.342 177.226 176.870 0.023 0.000 1.022 80 L CA -0.403 54.459 54.840 0.037 0.000 0.814 80 L CB 1.734 43.809 42.059 0.026 0.000 1.217 80 L HN -0.071 nan 8.230 nan 0.000 0.420 81 T N -0.354 114.211 114.554 0.018 0.000 2.906 81 T HA 0.921 5.271 4.350 -0.001 0.000 0.295 81 T C -0.165 174.538 174.700 0.005 0.000 1.061 81 T CA -0.649 61.454 62.100 0.005 0.000 1.000 81 T CB 2.511 71.389 68.868 0.016 0.000 1.103 81 T HN 0.699 nan 8.240 nan 0.000 0.486 82 G N 0.244 109.039 108.800 -0.008 0.000 2.706 82 G HA2 0.610 4.569 3.960 -0.001 0.000 0.307 82 G HA3 0.610 4.569 3.960 -0.001 0.000 0.307 82 G C -2.134 172.775 174.900 0.015 0.000 1.307 82 G CA -0.916 44.191 45.100 0.012 0.000 0.790 82 G HN 0.737 nan 8.290 nan 0.000 0.503 83 Q N -0.765 119.070 119.800 0.058 0.000 2.375 83 Q HA 0.642 4.982 4.340 -0.001 0.000 0.271 83 Q C -1.354 174.773 176.000 0.212 0.000 1.074 83 Q CA -0.790 55.074 55.803 0.102 0.000 0.808 83 Q CB 2.589 31.390 28.738 0.106 0.000 1.327 83 Q HN 0.734 nan 8.270 nan 0.000 0.441 84 Y N -1.656 118.699 120.300 0.091 0.000 2.576 84 Y HA 0.860 5.410 4.550 -0.001 0.000 0.346 84 Y C -0.833 175.134 175.900 0.112 0.000 1.018 84 Y CA -1.813 56.349 58.100 0.104 0.000 1.050 84 Y CB 0.717 39.241 38.460 0.106 0.000 1.280 84 Y HN 0.584 nan 8.280 nan 0.000 0.474 85 T N -0.066 114.529 114.554 0.068 0.000 2.895 85 T HA 0.507 4.856 4.350 -0.001 0.000 0.283 85 T C -0.700 173.830 174.700 -0.282 0.000 1.014 85 T CA -0.374 61.661 62.100 -0.108 0.000 1.037 85 T CB 0.927 69.839 68.868 0.074 0.000 1.006 85 T HN 0.942 nan 8.240 nan 0.000 0.468 86 H N -0.644 118.383 119.070 -0.071 0.000 2.750 86 H HA 0.302 4.858 4.556 -0.001 0.000 0.252 86 H C -0.198 175.075 175.328 -0.092 0.000 1.176 86 H CA -1.193 54.752 56.048 -0.172 0.000 0.987 86 H CB -1.227 28.491 29.762 -0.074 0.000 1.810 86 H HN 0.728 nan 8.280 nan 0.000 0.630 87 Y N 0.798 121.067 120.300 -0.052 0.000 2.788 87 Y HA 0.386 4.936 4.550 -0.001 0.000 0.341 87 Y C 0.362 176.251 175.900 -0.018 0.000 1.258 87 Y CA -0.599 57.491 58.100 -0.016 0.000 1.503 87 Y CB 0.355 38.786 38.460 -0.048 0.000 1.325 87 Y HN 0.335 nan 8.280 nan 0.000 0.614 88 A N 4.368 127.252 122.820 0.107 0.000 2.624 88 A HA 0.854 5.174 4.320 -0.001 0.000 0.267 88 A C -0.888 176.733 177.584 0.062 0.000 1.282 88 A CA -1.121 50.927 52.037 0.018 0.000 0.934 88 A CB 0.679 19.688 19.000 0.015 0.000 1.510 88 A HN 0.832 nan 8.150 nan 0.000 0.477 89 L N 0.039 121.278 121.223 0.028 0.000 2.309 89 L HA 0.399 4.739 4.340 -0.001 0.000 0.261 89 L C -0.146 176.738 176.870 0.023 0.000 1.021 89 L CA -0.899 53.955 54.840 0.023 0.000 0.823 89 L CB 1.739 43.811 42.059 0.022 0.000 1.366 89 L HN 0.777 nan 8.230 nan 0.000 0.423 90 N N 1.455 120.147 118.700 -0.014 0.000 2.444 90 N HA 0.056 4.796 4.740 -0.001 0.000 0.271 90 N C 0.494 175.984 175.510 -0.034 0.000 1.069 90 N CA -0.006 53.034 53.050 -0.017 0.000 0.965 90 N CB 1.695 40.158 38.487 -0.040 0.000 1.092 90 N HN 0.626 nan 8.380 nan 0.000 0.476 91 K N 4.038 124.401 120.400 -0.063 0.000 2.044 91 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 91 K C 1.840 178.349 176.600 -0.153 0.000 1.049 91 K CA 1.553 57.730 56.287 -0.183 0.000 0.927 91 K CB 0.075 32.295 32.500 -0.467 0.000 0.713 91 K HN 0.604 nan 8.250 nan 0.000 0.443 92 K N -0.205 120.126 120.400 -0.115 0.000 2.031 92 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 92 K C 1.923 178.492 176.600 -0.053 0.000 1.049 92 K CA 1.992 58.231 56.287 -0.080 0.000 0.939 92 K CB -0.634 31.827 32.500 -0.065 0.000 0.717 92 K HN 0.306 nan 8.250 nan 0.000 0.438 93 T N -3.625 110.903 114.554 -0.044 0.000 3.051 93 T HA 0.252 4.601 4.350 -0.001 0.000 0.255 93 T C 1.544 176.228 174.700 -0.026 0.000 1.085 93 T CA 0.646 62.729 62.100 -0.028 0.000 1.109 93 T CB -0.052 68.803 68.868 -0.023 0.000 0.921 93 T HN 0.499 nan 8.240 nan 0.000 0.488 94 G N 1.575 110.351 108.800 -0.039 0.000 2.162 94 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 94 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 94 G C 0.016 174.902 174.900 -0.024 0.000 0.976 94 G CA 0.424 45.504 45.100 -0.034 0.000 0.655 94 G HN 0.678 nan 8.290 nan 0.000 0.533 95 K N 0.606 120.983 120.400 -0.037 0.000 2.090 95 K HA 0.485 4.805 4.320 -0.001 0.000 0.250 95 K C -2.355 174.180 176.600 -0.109 0.000 1.004 95 K CA -2.001 54.251 56.287 -0.059 0.000 0.919 95 K CB 0.692 33.159 32.500 -0.056 0.000 1.045 95 K HN -0.024 nan 8.250 nan 0.000 0.471 96 P HA -0.059 nan 4.420 nan 0.000 0.266 96 P C -1.130 175.856 177.300 -0.522 0.000 1.195 96 P CA 0.262 63.149 63.100 -0.355 0.000 0.768 96 P CB 0.429 31.734 31.700 -0.657 0.000 0.838 97 D N 1.785 121.970 120.400 -0.359 0.000 2.453 97 D HA 0.136 4.775 4.640 -0.001 0.000 0.238 97 D C 0.405 176.588 176.300 -0.196 0.000 1.088 97 D CA -0.548 53.294 54.000 -0.265 0.000 0.854 97 D CB 0.346 41.105 40.800 -0.069 0.000 1.076 97 D HN 0.246 nan 8.370 nan 0.000 0.533 98 Y N 1.599 121.942 120.300 0.073 0.000 2.241 98 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 98 Y C 1.093 177.064 175.900 0.120 0.000 1.166 98 Y CA 0.587 58.733 58.100 0.077 0.000 1.203 98 Y CB -0.068 38.409 38.460 0.028 0.000 0.977 98 Y HN 0.147 nan 8.280 nan 0.000 0.529 99 V N 0.230 120.269 119.914 0.209 0.000 2.409 99 V HA 0.208 4.327 4.120 -0.001 0.000 0.290 99 V C 0.159 176.339 176.094 0.143 0.000 1.017 99 V CA -1.053 61.364 62.300 0.195 0.000 0.841 99 V CB 1.345 33.262 31.823 0.156 0.000 1.003 99 V HN 0.059 nan 8.190 nan 0.000 0.426 100 T N 3.342 118.000 114.554 0.173 0.000 2.828 100 T HA 0.295 4.645 4.350 -0.001 0.000 0.290 100 T C -0.198 174.554 174.700 0.085 0.000 1.019 100 T CA -0.345 61.825 62.100 0.116 0.000 1.031 100 T CB 0.832 69.786 68.868 0.143 0.000 1.001 100 T HN 0.949 nan 8.240 nan 0.000 0.531 101 D N 0.870 121.310 120.400 0.067 0.000 2.494 101 D HA 0.319 4.958 4.640 -0.001 0.000 0.259 101 D C 0.897 177.268 176.300 0.118 0.000 1.109 101 D CA -0.656 53.407 54.000 0.104 0.000 1.040 101 D CB 0.767 41.599 40.800 0.054 0.000 1.175 101 D HN 0.389 nan 8.370 nan 0.000 0.584 102 S N -0.706 115.110 115.700 0.193 0.000 2.447 102 S HA -0.001 4.469 4.470 -0.001 0.000 0.233 102 S C 1.687 176.291 174.600 0.007 0.000 1.006 102 S CA 0.900 59.205 58.200 0.176 0.000 0.957 102 S CB -0.264 63.072 63.200 0.228 0.000 0.773 102 S HN 0.632 nan 8.310 nan 0.000 0.507 103 A N 1.324 124.126 122.820 -0.031 0.000 1.903 103 A HA 0.402 4.722 4.320 -0.001 0.000 0.213 103 A C 2.302 179.762 177.584 -0.208 0.000 1.185 103 A CA 1.121 53.082 52.037 -0.127 0.000 0.628 103 A CB -0.897 18.039 19.000 -0.107 0.000 0.830 103 A HN 0.469 nan 8.150 nan 0.000 0.446 104 A N 0.562 123.280 122.820 -0.171 0.000 1.930 104 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 104 A C 2.488 179.946 177.584 -0.209 0.000 1.175 104 A CA 2.264 54.181 52.037 -0.199 0.000 0.627 104 A CB -0.859 18.055 19.000 -0.143 0.000 0.815 104 A HN 0.847 nan 8.150 nan 0.000 0.443 105 S N 0.140 115.747 115.700 -0.155 0.000 2.371 105 S HA 0.110 4.580 4.470 -0.001 0.000 0.224 105 S C 2.110 176.410 174.600 -0.499 0.000 1.029 105 S CA 1.108 59.222 58.200 -0.143 0.000 0.978 105 S CB -0.650 62.598 63.200 0.080 0.000 0.833 105 S HN 0.825 nan 8.310 nan 0.000 0.466 106 A N 1.785 124.103 122.820 -0.838 0.000 1.930 106 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 106 A C 2.364 179.274 177.584 -1.124 0.000 1.175 106 A CA 1.874 52.887 52.037 -1.707 0.000 0.627 106 A CB -1.552 16.848 19.000 -1.000 0.000 0.815 106 A HN 0.534 nan 8.150 nan 0.000 0.443 107 T N 0.347 114.531 114.554 -0.616 0.000 2.788 107 T HA -0.032 4.318 4.350 -0.001 0.000 0.268 107 T C 2.216 176.683 174.700 -0.389 0.000 1.044 107 T CA 1.474 63.318 62.100 -0.427 0.000 1.139 107 T CB -0.419 68.257 68.868 -0.320 0.000 0.867 107 T HN 0.599 nan 8.240 nan 0.000 0.454 108 A N 1.599 124.208 122.820 -0.351 0.000 1.865 108 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 108 A C 2.156 179.698 177.584 -0.070 0.000 1.191 108 A CA 1.971 53.881 52.037 -0.211 0.000 0.623 108 A CB -1.167 17.739 19.000 -0.158 0.000 0.826 108 A HN 0.862 nan 8.150 nan 0.000 0.444 109 W N 0.928 122.231 121.300 0.004 0.000 2.584 109 W HA 0.046 4.705 4.660 -0.000 0.000 0.264 109 W C 1.857 178.468 176.519 0.153 0.000 1.264 109 W CA 1.273 58.681 57.345 0.105 0.000 1.306 109 W CB -0.941 28.607 29.460 0.147 0.000 1.110 109 W HN 0.357 nan 8.180 nan 0.000 0.606 110 S N -0.374 115.275 115.700 -0.085 0.000 2.503 110 S HA 0.019 4.489 4.470 -0.001 0.000 0.217 110 S C 1.505 176.074 174.600 -0.052 0.000 0.999 110 S CA 0.972 59.199 58.200 0.046 0.000 0.914 110 S CB -0.807 62.304 63.200 -0.148 0.000 0.782 110 S HN 0.385 nan 8.310 nan 0.000 0.520 111 T N -4.291 110.012 114.554 -0.418 0.000 2.966 111 T HA 0.522 4.872 4.350 -0.001 0.000 0.254 111 T C 1.522 175.257 174.700 -1.609 0.000 0.961 111 T CA 0.740 62.310 62.100 -0.883 0.000 0.915 111 T CB 0.093 68.699 68.868 -0.436 0.000 1.186 111 T HN 1.223 nan 8.240 nan 0.000 0.505 112 G N 1.133 109.323 108.800 -1.016 0.000 2.141 112 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.242 112 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.242 112 G C -0.086 174.682 174.900 -0.220 0.000 0.982 112 G CA -0.024 44.754 45.100 -0.538 0.000 0.662 112 G HN 1.122 nan 8.290 nan 0.000 0.527 113 V N -0.138 119.581 119.914 -0.324 0.000 2.604 113 V HA 0.627 4.747 4.120 -0.001 0.000 0.305 113 V C 0.353 176.313 176.094 -0.224 0.000 1.043 113 V CA -1.893 60.242 62.300 -0.275 0.000 0.888 113 V CB 1.917 33.459 31.823 -0.468 0.000 0.995 113 V HN 0.173 nan 8.190 nan 0.000 0.429 114 K N 1.671 121.970 120.400 -0.169 0.000 2.355 114 K HA 0.558 4.878 4.320 -0.001 0.000 0.270 114 K C 0.022 176.540 176.600 -0.137 0.000 1.003 114 K CA 0.151 56.342 56.287 -0.160 0.000 0.957 114 K CB 1.461 33.883 32.500 -0.129 0.000 0.939 114 K HN 0.922 nan 8.250 nan 0.000 0.482 115 T N 0.375 114.849 114.554 -0.132 0.000 2.681 115 T HA 0.437 4.787 4.350 -0.001 0.000 0.296 115 T C -1.497 173.161 174.700 -0.070 0.000 1.157 115 T CA -0.745 61.287 62.100 -0.113 0.000 1.025 115 T CB 0.405 69.138 68.868 -0.226 0.000 1.441 115 T HN 0.422 nan 8.240 nan 0.000 0.504 116 Y N 0.899 121.155 120.300 -0.073 0.000 2.335 116 Y HA 0.683 5.232 4.550 -0.001 0.000 0.323 116 Y C 0.395 176.267 175.900 -0.046 0.000 1.224 116 Y CA -1.335 56.730 58.100 -0.058 0.000 1.241 116 Y CB 0.077 38.503 38.460 -0.056 0.000 1.235 116 Y HN 0.348 nan 8.280 nan 0.000 0.492 117 N N 1.360 120.110 118.700 0.084 0.000 2.412 117 N HA 0.261 5.001 4.740 -0.001 0.000 0.258 117 N C 1.069 176.590 175.510 0.019 0.000 1.236 117 N CA 1.414 54.472 53.050 0.013 0.000 0.882 117 N CB 0.862 39.376 38.487 0.045 0.000 1.066 117 N HN 1.124 nan 8.380 nan 0.000 0.465 118 G N -0.118 108.636 108.800 -0.076 0.000 2.195 118 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.246 118 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.246 118 G C 0.219 175.012 174.900 -0.177 0.000 0.984 118 G CA 0.194 45.258 45.100 -0.059 0.000 0.633 118 G HN 0.905 nan 8.290 nan 0.000 0.525 119 A N 0.312 122.832 122.820 -0.500 0.000 2.388 119 A HA 0.749 5.069 4.320 -0.001 0.000 0.257 119 A C 0.127 177.511 177.584 -0.332 0.000 1.095 119 A CA 0.106 51.787 52.037 -0.593 0.000 0.791 119 A CB 0.502 18.733 19.000 -1.281 0.000 1.029 119 A HN 0.857 nan 8.150 nan 0.000 0.489 120 L N 2.082 123.178 121.223 -0.213 0.000 2.343 120 L HA 0.533 4.873 4.340 -0.001 0.000 0.278 120 L C 1.134 177.911 176.870 -0.154 0.000 0.996 120 L CA 0.096 54.823 54.840 -0.188 0.000 0.831 120 L CB 1.654 43.624 42.059 -0.149 0.000 1.232 120 L HN 1.206 nan 8.230 nan 0.000 0.413 121 G N 2.931 111.629 108.800 -0.169 0.000 2.203 121 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.263 121 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.263 121 G C -0.126 174.872 174.900 0.164 0.000 1.012 121 G CA 0.512 45.575 45.100 -0.062 0.000 0.749 121 G HN 0.692 nan 8.290 nan 0.000 0.512 122 V N -2.828 117.119 119.914 0.056 0.000 3.007 122 V HA 0.870 4.989 4.120 -0.001 0.000 0.311 122 V C 0.082 176.224 176.094 0.080 0.000 1.120 122 V CA -0.513 61.860 62.300 0.122 0.000 0.980 122 V CB 2.167 34.052 31.823 0.104 0.000 1.033 122 V HN 0.414 nan 8.190 nan 0.000 0.429 123 D N 2.439 122.953 120.400 0.189 0.000 2.478 123 D HA 0.253 4.892 4.640 -0.001 0.000 0.274 123 D C 1.359 177.744 176.300 0.143 0.000 1.234 123 D CA -0.087 53.984 54.000 0.118 0.000 1.069 123 D CB 0.571 41.469 40.800 0.163 0.000 1.113 123 D HN 0.828 nan 8.370 nan 0.000 0.571 124 I N -3.148 117.443 120.570 0.035 0.000 2.756 124 I HA -0.107 4.063 4.170 -0.001 0.000 0.262 124 I C 0.864 176.896 176.117 -0.142 0.000 1.225 124 I CA 0.918 62.211 61.300 -0.012 0.000 1.472 124 I CB -0.502 37.388 38.000 -0.184 0.000 1.094 124 I HN 0.239 nan 8.210 nan 0.000 0.454 125 H N 1.886 121.021 119.070 0.109 0.000 2.517 125 H HA 0.242 4.798 4.556 -0.000 0.000 0.282 125 H C 0.095 175.465 175.328 0.071 0.000 1.023 125 H CA 0.260 56.345 56.048 0.062 0.000 1.169 125 H CB 0.019 29.811 29.762 0.051 0.000 1.454 125 H HN 0.544 nan 8.280 nan 0.000 0.556 126 E N 0.182 120.501 120.200 0.198 0.000 3.286 126 E HA -0.202 4.148 4.350 -0.001 0.000 0.292 126 E C 0.371 177.041 176.600 0.116 0.000 0.928 126 E CA 0.446 56.948 56.400 0.170 0.000 0.982 126 E CB -0.921 28.857 29.700 0.129 0.000 1.500 126 E HN 0.388 nan 8.360 nan 0.000 0.441 127 K N 1.785 122.257 120.400 0.120 0.000 2.298 127 K HA 0.103 4.423 4.320 -0.001 0.000 0.280 127 K C -0.273 176.288 176.600 -0.065 0.000 1.032 127 K CA -0.479 55.805 56.287 -0.005 0.000 0.958 127 K CB 0.683 33.160 32.500 -0.039 0.000 0.978 127 K HN -0.141 nan 8.250 nan 0.000 0.472 128 D N 2.903 123.211 120.400 -0.155 0.000 2.414 128 D HA 0.082 4.722 4.640 -0.001 0.000 0.242 128 D C -0.331 175.721 176.300 -0.413 0.000 1.129 128 D CA 0.517 54.402 54.000 -0.191 0.000 0.885 128 D CB 0.446 41.036 40.800 -0.350 0.000 1.198 128 D HN 0.428 nan 8.370 nan 0.000 0.437 129 H N 0.979 120.027 119.070 -0.038 0.000 2.667 129 H HA 0.301 4.857 4.556 -0.000 0.000 0.353 129 H C -2.251 173.084 175.328 0.013 0.000 1.072 129 H CA -1.688 54.331 56.048 -0.049 0.000 1.214 129 H CB 1.842 31.551 29.762 -0.087 0.000 1.600 129 H HN 0.075 nan 8.280 nan 0.000 0.527 130 P HA -0.041 nan 4.420 nan 0.000 0.266 130 P C 0.366 177.736 177.300 0.118 0.000 1.195 130 P CA 0.077 63.239 63.100 0.103 0.000 0.768 130 P CB 0.583 32.323 31.700 0.067 0.000 0.838 131 T N -0.451 114.183 114.554 0.133 0.000 2.912 131 T HA 0.240 4.590 4.350 -0.001 0.000 0.280 131 T C 1.144 175.900 174.700 0.095 0.000 0.989 131 T CA -0.575 61.570 62.100 0.075 0.000 0.995 131 T CB 0.416 69.289 68.868 0.008 0.000 1.077 131 T HN 0.149 nan 8.240 nan 0.000 0.531 132 I N 0.740 121.366 120.570 0.094 0.000 2.335 132 I HA -0.022 4.147 4.170 -0.001 0.000 0.251 132 I C 2.036 177.947 176.117 -0.343 0.000 1.129 132 I CA 1.143 62.365 61.300 -0.130 0.000 1.402 132 I CB -0.649 37.182 38.000 -0.281 0.000 1.069 132 I HN 0.778 nan 8.210 nan 0.000 0.424 133 L N 0.025 121.086 121.223 -0.271 0.000 2.027 133 L HA -0.189 4.151 4.340 -0.001 0.000 0.206 133 L C 2.379 179.233 176.870 -0.027 0.000 1.074 133 L CA 1.566 56.319 54.840 -0.146 0.000 0.745 133 L CB -0.461 41.622 42.059 0.040 0.000 0.898 133 L HN 0.243 nan 8.230 nan 0.000 0.433 134 E N -0.449 119.757 120.200 0.010 0.000 2.110 134 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 134 E C 2.160 178.773 176.600 0.021 0.000 0.988 134 E CA 1.744 58.169 56.400 0.041 0.000 0.804 134 E CB -0.208 29.540 29.700 0.079 0.000 0.745 134 E HN 0.558 nan 8.360 nan 0.000 0.458 135 M N 0.536 120.136 119.600 0.001 0.000 2.117 135 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 135 M C 2.536 178.819 176.300 -0.028 0.000 1.065 135 M CA 1.527 56.821 55.300 -0.010 0.000 1.114 135 M CB -0.245 32.347 32.600 -0.012 0.000 1.361 135 M HN 0.130 nan 8.290 nan 0.000 0.408 136 A N 0.561 123.347 122.820 -0.057 0.000 1.898 136 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 136 A C 2.143 179.743 177.584 0.026 0.000 1.181 136 A CA 2.021 54.045 52.037 -0.021 0.000 0.620 136 A CB -0.660 18.335 19.000 -0.009 0.000 0.819 136 A HN 0.456 nan 8.150 nan 0.000 0.442 137 K N -0.136 120.286 120.400 0.036 0.000 2.063 137 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 137 K C 1.985 178.605 176.600 0.033 0.000 1.048 137 K CA 1.439 57.754 56.287 0.048 0.000 0.928 137 K CB -0.362 32.169 32.500 0.052 0.000 0.713 137 K HN 0.340 nan 8.250 nan 0.000 0.442 138 A N 0.426 123.260 122.820 0.025 0.000 2.067 138 A HA 0.011 4.331 4.320 -0.001 0.000 0.219 138 A C 2.118 179.712 177.584 0.017 0.000 1.158 138 A CA 1.511 53.560 52.037 0.020 0.000 0.661 138 A CB -0.527 18.483 19.000 0.018 0.000 0.801 138 A HN 0.476 nan 8.150 nan 0.000 0.452 139 A N -2.043 120.786 122.820 0.014 0.000 2.169 139 A HA 0.415 4.735 4.320 -0.001 0.000 0.212 139 A C 1.772 179.368 177.584 0.020 0.000 1.153 139 A CA 1.264 53.308 52.037 0.012 0.000 0.756 139 A CB -0.584 18.417 19.000 0.001 0.000 0.813 139 A HN 1.761 nan 8.150 nan 0.000 0.471 140 G N -1.540 107.277 108.800 0.028 0.000 2.179 140 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.220 140 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.220 140 G C 0.088 175.018 174.900 0.050 0.000 0.990 140 G CA 0.058 45.178 45.100 0.034 0.000 0.646 140 G HN 0.366 nan 8.290 nan 0.000 0.517 141 L N 0.932 122.192 121.223 0.062 0.000 2.418 141 L HA 0.661 5.001 4.340 -0.001 0.000 0.265 141 L C 1.235 178.177 176.870 0.120 0.000 1.143 141 L CA -0.190 54.709 54.840 0.097 0.000 0.809 141 L CB 0.953 43.076 42.059 0.107 0.000 1.124 141 L HN 0.315 nan 8.230 nan 0.000 0.456 142 A N 1.496 124.410 122.820 0.157 0.000 2.351 142 A HA 0.572 4.891 4.320 -0.001 0.000 0.257 142 A C 0.144 177.846 177.584 0.196 0.000 1.087 142 A CA -0.161 51.959 52.037 0.139 0.000 0.798 142 A CB 0.410 19.471 19.000 0.100 0.000 1.033 142 A HN 0.778 nan 8.150 nan 0.000 0.488 143 T N -1.055 113.587 114.554 0.147 0.000 2.916 143 T HA 0.731 5.081 4.350 -0.001 0.000 0.298 143 T C -0.266 174.508 174.700 0.123 0.000 1.031 143 T CA -0.008 62.217 62.100 0.208 0.000 0.993 143 T CB 1.722 70.722 68.868 0.220 0.000 1.045 143 T HN 1.517 nan 8.240 nan 0.000 0.454 144 G N 0.974 109.842 108.800 0.112 0.000 2.612 144 G HA2 0.613 4.573 3.960 -0.001 0.000 0.298 144 G HA3 0.613 4.573 3.960 -0.001 0.000 0.298 144 G C -1.665 173.261 174.900 0.043 0.000 1.336 144 G CA -0.862 44.253 45.100 0.024 0.000 0.953 144 G HN 0.793 nan 8.290 nan 0.000 0.482 145 N N 0.261 118.986 118.700 0.040 0.000 2.549 145 N HA 0.520 5.260 4.740 -0.001 0.000 0.290 145 N C -1.380 174.150 175.510 0.034 0.000 1.122 145 N CA -0.261 52.825 53.050 0.060 0.000 0.885 145 N CB 2.051 40.596 38.487 0.097 0.000 1.455 145 N HN 0.319 nan 8.380 nan 0.000 0.521 146 V N 1.238 121.164 119.914 0.019 0.000 2.789 146 V HA 0.816 4.936 4.120 -0.001 0.000 0.311 146 V C -0.370 175.738 176.094 0.024 0.000 1.073 146 V CA -0.647 61.664 62.300 0.019 0.000 0.921 146 V CB 1.759 33.574 31.823 -0.013 0.000 1.009 146 V HN 0.668 nan 8.190 nan 0.000 0.426 147 S N 1.158 116.879 115.700 0.036 0.000 2.547 147 S HA 0.449 4.919 4.470 -0.001 0.000 0.270 147 S C 0.484 175.108 174.600 0.039 0.000 1.150 147 S CA 0.239 58.459 58.200 0.034 0.000 0.850 147 S CB 2.156 65.383 63.200 0.044 0.000 1.118 147 S HN 1.029 nan 8.310 nan 0.000 0.461 148 T N 0.582 115.151 114.554 0.024 0.000 3.107 148 T HA 0.552 4.901 4.350 -0.001 0.000 0.249 148 T C 0.760 175.486 174.700 0.044 0.000 1.096 148 T CA 0.383 62.500 62.100 0.029 0.000 1.012 148 T CB -0.034 68.832 68.868 -0.002 0.000 0.977 148 T HN 0.797 nan 8.240 nan 0.000 0.527 149 A N 1.314 124.162 122.820 0.047 0.000 2.239 149 A HA 0.545 4.864 4.320 -0.001 0.000 0.303 149 A C 0.085 177.699 177.584 0.049 0.000 1.114 149 A CA -0.856 51.214 52.037 0.055 0.000 0.871 149 A CB 0.396 19.433 19.000 0.061 0.000 1.201 149 A HN 0.502 nan 8.150 nan 0.000 0.506 150 E N -0.263 119.967 120.200 0.050 0.000 2.413 150 E HA 0.084 4.434 4.350 -0.001 0.000 0.263 150 E C 0.392 176.974 176.600 -0.031 0.000 1.015 150 E CA -0.099 56.316 56.400 0.026 0.000 0.916 150 E CB 0.417 30.142 29.700 0.042 0.000 0.947 150 E HN 0.518 nan 8.360 nan 0.000 0.440 151 L N 2.505 123.709 121.223 -0.031 0.000 2.353 151 L HA -0.232 4.107 4.340 -0.001 0.000 0.220 151 L C 1.850 178.631 176.870 -0.149 0.000 1.133 151 L CA 1.107 55.921 54.840 -0.044 0.000 0.798 151 L CB -0.255 41.814 42.059 0.017 0.000 0.922 151 L HN 0.516 nan 8.230 nan 0.000 0.445 152 Q N -0.975 118.631 119.800 -0.325 0.000 2.398 152 Q HA -0.002 4.338 4.340 -0.001 0.000 0.204 152 Q C 0.509 176.159 176.000 -0.584 0.000 0.932 152 Q CA 0.148 55.575 55.803 -0.627 0.000 0.916 152 Q CB -0.070 27.912 28.738 -1.261 0.000 1.024 152 Q HN 0.267 nan 8.270 nan 0.000 0.504 153 D N -0.416 119.795 120.400 -0.315 0.000 2.378 153 D HA 0.074 4.714 4.640 -0.001 0.000 0.238 153 D C 0.995 177.273 176.300 -0.036 0.000 1.180 153 D CA 0.626 54.587 54.000 -0.064 0.000 0.895 153 D CB 0.786 41.608 40.800 0.037 0.000 1.192 153 D HN 0.132 nan 8.370 nan 0.000 0.438 154 A N 2.341 125.177 122.820 0.027 0.000 1.894 154 A HA -0.297 4.023 4.320 -0.001 0.000 0.220 154 A C 2.133 179.707 177.584 -0.018 0.000 1.237 154 A CA 2.957 54.995 52.037 0.001 0.000 0.660 154 A CB -1.314 17.697 19.000 0.019 0.000 0.835 154 A HN 0.736 nan 8.150 nan 0.000 0.461 155 T N 0.323 114.902 114.554 0.041 0.000 2.674 155 T HA -0.088 4.262 4.350 -0.001 0.000 0.265 155 T C -0.079 174.673 174.700 0.087 0.000 1.039 155 T CA 1.711 63.864 62.100 0.089 0.000 1.150 155 T CB -1.285 67.691 68.868 0.180 0.000 0.864 155 T HN 0.588 nan 8.240 nan 0.000 0.427 156 P HA 0.124 nan 4.420 nan 0.000 0.218 156 P C 1.492 178.792 177.300 0.000 0.000 1.152 156 P CA 1.155 64.286 63.100 0.052 0.000 0.826 156 P CB -0.177 31.543 31.700 0.034 0.000 0.790 157 A N 0.911 123.700 122.820 -0.052 0.000 1.972 157 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 157 A C 2.497 180.007 177.584 -0.123 0.000 1.169 157 A CA 1.913 53.893 52.037 -0.096 0.000 0.635 157 A CB -1.565 17.356 19.000 -0.131 0.000 0.810 157 A HN 0.209 nan 8.150 nan 0.000 0.446 158 A N -0.158 122.580 122.820 -0.136 0.000 1.997 158 A HA -0.137 4.182 4.320 -0.001 0.000 0.221 158 A C 2.045 179.513 177.584 -0.193 0.000 1.172 158 A CA 1.641 53.555 52.037 -0.204 0.000 0.645 158 A CB -0.589 18.247 19.000 -0.274 0.000 0.813 158 A HN 0.512 nan 8.150 nan 0.000 0.454 159 L N -0.766 120.404 121.223 -0.089 0.000 2.395 159 L HA -0.055 4.284 4.340 -0.001 0.000 0.218 159 L C 1.844 178.677 176.870 -0.062 0.000 1.130 159 L CA 1.118 55.941 54.840 -0.029 0.000 0.826 159 L CB 0.033 42.156 42.059 0.106 0.000 0.941 159 L HN 0.476 nan 8.230 nan 0.000 0.451 160 V N -5.526 114.324 119.914 -0.107 0.000 3.451 160 V HA 0.540 4.660 4.120 -0.001 0.000 0.288 160 V C 0.469 176.472 176.094 -0.153 0.000 1.502 160 V CA -0.044 62.208 62.300 -0.080 0.000 1.026 160 V CB 0.187 32.004 31.823 -0.010 0.000 0.840 160 V HN 0.074 nan 8.190 nan 0.000 0.437 161 A N 0.225 122.870 122.820 -0.291 0.000 2.401 161 A HA 0.853 5.173 4.320 -0.001 0.000 0.310 161 A C -1.010 176.307 177.584 -0.444 0.000 1.075 161 A CA -0.466 51.423 52.037 -0.247 0.000 0.746 161 A CB 1.043 19.962 19.000 -0.134 0.000 1.277 161 A HN 0.511 nan 8.150 nan 0.000 0.425 162 H N 1.700 120.752 119.070 -0.030 0.000 2.887 162 H HA 0.502 5.057 4.556 -0.000 0.000 0.300 162 H C -0.871 174.446 175.328 -0.019 0.000 1.038 162 H CA -0.297 55.732 56.048 -0.031 0.000 1.352 162 H CB 1.253 31.000 29.762 -0.025 0.000 1.473 162 H HN 0.693 nan 8.280 nan 0.000 0.503 163 V N -0.007 119.936 119.914 0.048 0.000 3.078 163 V HA 0.370 4.490 4.120 -0.001 0.000 0.311 163 V C 1.122 177.242 176.094 0.043 0.000 1.138 163 V CA -0.849 61.478 62.300 0.044 0.000 1.007 163 V CB 1.852 33.689 31.823 0.024 0.000 1.045 163 V HN 0.671 nan 8.190 nan 0.000 0.432 164 T N -1.735 112.865 114.554 0.076 0.000 3.088 164 T HA 0.175 4.525 4.350 -0.001 0.000 0.259 164 T C 0.760 175.547 174.700 0.145 0.000 1.122 164 T CA 0.912 63.097 62.100 0.141 0.000 1.095 164 T CB -0.063 68.897 68.868 0.152 0.000 0.930 164 T HN 1.082 nan 8.240 nan 0.000 0.508 165 S N 0.797 116.543 115.700 0.075 0.000 2.619 165 S HA 0.371 4.841 4.470 -0.001 0.000 0.280 165 S C 0.948 175.572 174.600 0.040 0.000 1.150 165 S CA -1.078 57.158 58.200 0.061 0.000 0.978 165 S CB 1.284 64.522 63.200 0.063 0.000 1.041 165 S HN 0.480 nan 8.310 nan 0.000 0.485 166 R N 3.499 124.017 120.500 0.029 0.000 2.241 166 R HA 0.029 4.368 4.340 -0.001 0.000 0.224 166 R C 0.983 177.372 176.300 0.149 0.000 1.101 166 R CA 1.045 57.182 56.100 0.061 0.000 0.995 166 R CB -0.341 29.986 30.300 0.045 0.000 0.870 166 R HN 0.466 nan 8.270 nan 0.000 0.463 167 K N 0.464 120.910 120.400 0.077 0.000 2.432 167 K HA 0.055 4.374 4.320 -0.001 0.000 0.196 167 K C 0.175 176.809 176.600 0.057 0.000 1.038 167 K CA 0.370 56.663 56.287 0.011 0.000 0.986 167 K CB 0.212 32.679 32.500 -0.054 0.000 0.782 167 K HN 0.153 nan 8.250 nan 0.000 0.485 168 c N 2.488 121.158 118.600 0.115 0.000 3.025 168 c HA 0.130 4.700 4.570 -0.001 0.000 0.547 168 c C 1.338 175.537 174.090 0.180 0.000 1.058 168 c CA -0.857 55.534 56.329 0.103 0.000 1.164 168 c CB -2.219 40.325 42.510 0.056 0.000 1.405 168 c HN 0.356 nan 8.230 nan 0.000 0.610 169 Y N 1.735 122.002 120.300 -0.055 0.000 2.114 169 Y HA 0.088 4.638 4.550 -0.001 0.000 0.284 169 Y C 1.860 177.693 175.900 -0.111 0.000 1.143 169 Y CA 1.623 59.676 58.100 -0.078 0.000 1.135 169 Y CB -0.661 37.757 38.460 -0.070 0.000 0.980 169 Y HN 0.552 nan 8.280 nan 0.000 0.499 170 G N -3.057 105.794 108.800 0.085 0.000 2.949 170 G HA2 0.381 4.341 3.960 -0.001 0.000 0.285 170 G HA3 0.381 4.341 3.960 -0.001 0.000 0.285 170 G C -2.167 172.727 174.900 -0.010 0.000 1.395 170 G CA -1.106 43.982 45.100 -0.021 0.000 0.901 170 G HN -0.237 nan 8.290 nan 0.000 0.519 171 P HA -0.208 nan 4.420 nan 0.000 0.217 171 P C 2.396 179.694 177.300 -0.004 0.000 1.162 171 P CA 2.904 65.999 63.100 -0.010 0.000 0.901 171 P CB 0.083 31.778 31.700 -0.009 0.000 0.793 172 S N -0.606 115.090 115.700 -0.007 0.000 2.356 172 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 172 S C 2.134 176.727 174.600 -0.011 0.000 1.032 172 S CA 1.442 59.637 58.200 -0.009 0.000 1.005 172 S CB -1.560 61.633 63.200 -0.011 0.000 0.867 172 S HN 0.149 nan 8.310 nan 0.000 0.449 173 A N 1.429 124.241 122.820 -0.013 0.000 1.968 173 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 173 A C 2.374 179.955 177.584 -0.005 0.000 1.169 173 A CA 1.732 53.756 52.037 -0.020 0.000 0.638 173 A CB -1.446 17.531 19.000 -0.038 0.000 0.812 173 A HN 0.571 nan 8.150 nan 0.000 0.446 174 T N 0.080 114.637 114.554 0.006 0.000 2.746 174 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 174 T C 2.249 176.954 174.700 0.007 0.000 1.039 174 T CA 1.653 63.761 62.100 0.012 0.000 1.142 174 T CB -0.292 68.584 68.868 0.014 0.000 0.866 174 T HN 0.473 nan 8.240 nan 0.000 0.444 175 S N 1.613 117.315 115.700 0.003 0.000 2.359 175 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 175 S C 2.209 176.809 174.600 -0.001 0.000 1.035 175 S CA 1.760 59.961 58.200 0.002 0.000 1.018 175 S CB -0.321 62.879 63.200 -0.000 0.000 0.876 175 S HN 0.842 nan 8.310 nan 0.000 0.448 176 E N 1.190 121.387 120.200 -0.005 0.000 2.076 176 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 176 E C 1.649 178.245 176.600 -0.005 0.000 0.979 176 E CA 0.824 57.220 56.400 -0.007 0.000 0.807 176 E CB -0.151 29.541 29.700 -0.013 0.000 0.761 176 E HN 0.383 nan 8.360 nan 0.000 0.454 177 K N -0.397 120.002 120.400 -0.003 0.000 2.348 177 K HA 0.228 4.548 4.320 -0.001 0.000 0.194 177 K C 0.260 176.868 176.600 0.013 0.000 1.052 177 K CA 0.288 56.576 56.287 0.002 0.000 1.004 177 K CB 0.855 33.353 32.500 -0.004 0.000 0.873 177 K HN 0.074 nan 8.250 nan 0.000 0.523 178 c N 2.814 121.424 118.600 0.017 0.000 3.163 178 c HA 0.245 4.814 4.570 -0.001 0.000 0.228 178 c C -1.625 172.476 174.090 0.019 0.000 1.593 178 c CA -1.337 55.007 56.329 0.025 0.000 1.489 178 c CB 0.184 42.713 42.510 0.032 0.000 2.294 178 c HN 0.243 nan 8.230 nan 0.000 0.508 179 P HA -0.156 nan 4.420 nan 0.000 0.217 179 P C 1.617 178.925 177.300 0.012 0.000 1.148 179 P CA 1.981 65.087 63.100 0.010 0.000 0.834 179 P CB 0.140 31.843 31.700 0.006 0.000 0.783 180 G N -0.696 108.114 108.800 0.016 0.000 2.534 180 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 180 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 180 G C 1.261 176.173 174.900 0.020 0.000 1.128 180 G CA 0.465 45.575 45.100 0.017 0.000 0.784 180 G HN 0.368 nan 8.290 nan 0.000 0.542 181 N N 0.089 118.804 118.700 0.024 0.000 2.282 181 N HA 0.315 5.055 4.740 -0.001 0.000 0.185 181 N C 0.987 176.510 175.510 0.022 0.000 1.099 181 N CA 0.043 53.109 53.050 0.026 0.000 0.878 181 N CB 0.442 38.949 38.487 0.033 0.000 0.993 181 N HN 0.259 nan 8.380 nan 0.000 0.481 182 A N 0.898 123.728 122.820 0.017 0.000 2.546 182 A HA -0.011 4.309 4.320 -0.001 0.000 0.243 182 A C 1.255 178.849 177.584 0.016 0.000 1.063 182 A CA -0.153 51.892 52.037 0.015 0.000 0.757 182 A CB 0.087 19.094 19.000 0.011 0.000 0.991 182 A HN 0.249 nan 8.150 nan 0.000 0.503 183 L N 2.017 123.252 121.223 0.020 0.000 2.012 183 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 183 L C 2.698 179.579 176.870 0.018 0.000 1.073 183 L CA 2.647 57.502 54.840 0.025 0.000 0.748 183 L CB -0.502 41.579 42.059 0.036 0.000 0.891 183 L HN 0.900 nan 8.230 nan 0.000 0.431 184 E N -0.338 119.871 120.200 0.014 0.000 2.409 184 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 184 E C 1.210 177.814 176.600 0.006 0.000 1.024 184 E CA 1.119 57.524 56.400 0.009 0.000 0.861 184 E CB -0.289 29.415 29.700 0.008 0.000 0.788 184 E HN 0.527 nan 8.360 nan 0.000 0.521 185 K N -0.205 120.199 120.400 0.007 0.000 2.399 185 K HA 0.223 4.542 4.320 -0.001 0.000 0.204 185 K C 0.579 177.182 176.600 0.005 0.000 1.023 185 K CA 0.328 56.617 56.287 0.005 0.000 1.127 185 K CB 0.810 33.313 32.500 0.005 0.000 0.856 185 K HN 0.267 nan 8.250 nan 0.000 0.514 186 G N 1.075 109.878 108.800 0.006 0.000 2.157 186 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.248 186 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.248 186 G C 0.443 175.348 174.900 0.008 0.000 0.979 186 G CA -0.099 45.004 45.100 0.005 0.000 0.650 186 G HN 0.490 nan 8.290 nan 0.000 0.529 187 G N -0.792 108.015 108.800 0.012 0.000 2.563 187 G HA2 0.522 4.481 3.960 -0.001 0.000 0.283 187 G HA3 0.522 4.481 3.960 -0.001 0.000 0.283 187 G C 0.861 175.774 174.900 0.022 0.000 1.309 187 G CA 0.244 45.353 45.100 0.015 0.000 1.022 187 G HN 0.296 nan 8.290 nan 0.000 0.501 188 K N -0.576 119.840 120.400 0.026 0.000 2.296 188 K HA 0.282 4.602 4.320 -0.001 0.000 0.200 188 K C 1.109 177.734 176.600 0.042 0.000 1.048 188 K CA 0.846 57.154 56.287 0.036 0.000 0.966 188 K CB 0.070 32.593 32.500 0.038 0.000 0.754 188 K HN 0.894 nan 8.250 nan 0.000 0.466 189 G N 0.736 109.556 108.800 0.034 0.000 2.423 189 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.684 189 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.684 189 G C -0.523 174.386 174.900 0.014 0.000 1.309 189 G CA -0.520 44.595 45.100 0.025 0.000 0.950 189 G HN 0.156 nan 8.290 nan 0.000 0.587 190 S N -0.776 114.923 115.700 -0.002 0.000 2.587 190 S HA 0.422 4.891 4.470 -0.001 0.000 0.260 190 S C 1.870 176.446 174.600 -0.040 0.000 1.353 190 S CA 0.223 58.414 58.200 -0.015 0.000 0.995 190 S CB 0.707 63.889 63.200 -0.030 0.000 0.912 190 S HN 0.938 nan 8.310 nan 0.000 0.568 191 I N 1.085 121.625 120.570 -0.050 0.000 2.151 191 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 191 I C 2.723 178.754 176.117 -0.143 0.000 1.080 191 I CA 1.875 63.118 61.300 -0.095 0.000 1.339 191 I CB -1.073 36.852 38.000 -0.126 0.000 1.039 191 I HN 0.757 nan 8.210 nan 0.000 0.409 192 T N -0.053 114.377 114.554 -0.207 0.000 2.746 192 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 192 T C 1.735 176.290 174.700 -0.243 0.000 1.039 192 T CA 1.422 63.325 62.100 -0.329 0.000 1.142 192 T CB -0.284 68.249 68.868 -0.559 0.000 0.866 192 T HN 0.421 nan 8.240 nan 0.000 0.444 193 E N 1.086 121.188 120.200 -0.164 0.000 2.077 193 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 193 E C 2.528 179.100 176.600 -0.047 0.000 0.989 193 E CA 0.968 57.312 56.400 -0.094 0.000 0.800 193 E CB -0.125 29.551 29.700 -0.039 0.000 0.746 193 E HN 0.572 nan 8.360 nan 0.000 0.452 194 Q N 0.438 120.220 119.800 -0.031 0.000 2.167 194 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 194 Q C 2.406 178.409 176.000 0.005 0.000 0.970 194 Q CA 0.721 56.529 55.803 0.009 0.000 0.855 194 Q CB -0.133 28.621 28.738 0.028 0.000 0.911 194 Q HN 0.320 nan 8.270 nan 0.000 0.438 195 L N 0.656 121.859 121.223 -0.032 0.000 2.042 195 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 195 L C 2.049 178.927 176.870 0.014 0.000 1.076 195 L CA 1.186 56.017 54.840 -0.015 0.000 0.749 195 L CB -0.112 41.919 42.059 -0.046 0.000 0.893 195 L HN 0.216 nan 8.230 nan 0.000 0.432 196 L N -0.128 121.073 121.223 -0.036 0.000 2.093 196 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 196 L C 2.296 179.217 176.870 0.085 0.000 1.085 196 L CA 0.913 55.728 54.840 -0.042 0.000 0.755 196 L CB -0.763 41.200 42.059 -0.160 0.000 0.904 196 L HN 0.395 nan 8.230 nan 0.000 0.435 197 N N 0.400 119.135 118.700 0.059 0.000 2.171 197 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 197 N C 1.946 177.516 175.510 0.099 0.000 1.021 197 N CA 1.423 54.525 53.050 0.086 0.000 0.854 197 N CB -0.281 38.256 38.487 0.082 0.000 0.994 197 N HN 0.268 nan 8.380 nan 0.000 0.426 198 A N 0.920 123.796 122.820 0.094 0.000 1.940 198 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 198 A C 1.048 178.695 177.584 0.105 0.000 1.176 198 A CA 0.914 53.007 52.037 0.094 0.000 0.631 198 A CB -0.522 18.526 19.000 0.081 0.000 0.814 198 A HN 0.412 nan 8.150 nan 0.000 0.446 199 R N -1.717 118.878 120.500 0.157 0.000 3.146 199 R HA -0.168 4.172 4.340 -0.001 0.000 0.250 199 R C 0.174 176.526 176.300 0.087 0.000 0.912 199 R CA 0.099 56.289 56.100 0.150 0.000 0.633 199 R CB -1.923 28.405 30.300 0.047 0.000 1.180 199 R HN 0.865 nan 8.270 nan 0.000 0.464 200 A N 0.742 123.636 122.820 0.122 0.000 2.346 200 A HA 0.109 4.429 4.320 -0.001 0.000 0.252 200 A C 1.086 178.707 177.584 0.060 0.000 1.089 200 A CA 0.122 52.216 52.037 0.095 0.000 0.797 200 A CB 0.269 19.337 19.000 0.113 0.000 1.047 200 A HN 0.564 nan 8.150 nan 0.000 0.494 201 D N -0.722 119.700 120.400 0.038 0.000 2.144 201 D HA -0.011 4.629 4.640 -0.001 0.000 0.200 201 D C -0.039 176.262 176.300 0.000 0.000 0.978 201 D CA 1.567 55.566 54.000 -0.002 0.000 0.833 201 D CB 0.044 40.837 40.800 -0.011 0.000 0.961 201 D HN 0.183 nan 8.370 nan 0.000 0.470 202 V N 0.820 120.742 119.914 0.015 0.000 2.569 202 V HA 0.257 4.376 4.120 -0.001 0.000 0.301 202 V C -0.561 175.550 176.094 0.028 0.000 1.044 202 V CA -0.523 61.780 62.300 0.006 0.000 0.874 202 V CB 2.229 34.027 31.823 -0.043 0.000 1.002 202 V HN -0.115 nan 8.190 nan 0.000 0.424 203 T N 6.662 121.238 114.554 0.036 0.000 2.890 203 T HA 0.704 5.053 4.350 -0.001 0.000 0.295 203 T C -0.726 173.972 174.700 -0.003 0.000 0.993 203 T CA -0.337 61.780 62.100 0.028 0.000 0.979 203 T CB 0.862 69.754 68.868 0.040 0.000 0.967 203 T HN 0.382 nan 8.240 nan 0.000 0.441 204 L N 2.610 123.850 121.223 0.027 0.000 2.410 204 L HA 0.908 5.247 4.340 -0.001 0.000 0.270 204 L C 0.496 177.430 176.870 0.107 0.000 0.983 204 L CA -0.670 54.221 54.840 0.085 0.000 0.822 204 L CB 2.067 44.252 42.059 0.209 0.000 1.285 204 L HN 0.896 nan 8.230 nan 0.000 0.409 205 G N 1.259 110.118 108.800 0.099 0.000 2.364 205 G HA2 0.491 4.451 3.960 -0.001 0.000 0.286 205 G HA3 0.491 4.451 3.960 -0.001 0.000 0.286 205 G C -0.937 174.011 174.900 0.080 0.000 1.241 205 G CA 0.048 45.218 45.100 0.116 0.000 0.887 205 G HN 0.771 nan 8.290 nan 0.000 0.484 206 G N -2.001 106.838 108.800 0.064 0.000 2.583 206 G HA2 0.605 4.565 3.960 -0.001 0.000 0.280 206 G HA3 0.605 4.565 3.960 -0.001 0.000 0.280 206 G C 1.042 175.963 174.900 0.035 0.000 1.376 206 G CA 0.485 45.616 45.100 0.051 0.000 1.043 206 G HN 2.319 nan 8.290 nan 0.000 0.538 207 G N -2.107 106.730 108.800 0.061 0.000 2.204 207 G HA2 0.149 4.108 3.960 -0.001 0.000 0.244 207 G HA3 0.149 4.108 3.960 -0.001 0.000 0.244 207 G C 1.044 176.052 174.900 0.179 0.000 1.062 207 G CA 0.930 46.089 45.100 0.100 0.000 0.798 207 G HN 1.573 nan 8.290 nan 0.000 0.496 208 A N -0.116 122.765 122.820 0.102 0.000 2.015 208 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 208 A C 2.173 179.864 177.584 0.177 0.000 1.163 208 A CA 2.281 54.384 52.037 0.110 0.000 0.646 208 A CB -0.286 18.704 19.000 -0.017 0.000 0.806 208 A HN 0.738 nan 8.150 nan 0.000 0.448 209 K N -0.414 120.059 120.400 0.122 0.000 2.059 209 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 209 K C 1.763 178.420 176.600 0.096 0.000 1.050 209 K CA 2.115 58.460 56.287 0.097 0.000 0.927 209 K CB -0.469 32.078 32.500 0.080 0.000 0.714 209 K HN 0.399 nan 8.250 nan 0.000 0.447 210 T N 0.498 115.107 114.554 0.091 0.000 2.962 210 T HA -0.073 4.277 4.350 -0.001 0.000 0.270 210 T C 1.239 175.882 174.700 -0.095 0.000 1.088 210 T CA 0.980 63.076 62.100 -0.006 0.000 1.127 210 T CB -0.238 68.594 68.868 -0.060 0.000 0.883 210 T HN 0.197 nan 8.240 nan 0.000 0.493 211 F N 1.282 121.207 119.950 -0.042 0.000 2.641 211 F HA 0.144 4.671 4.527 -0.001 0.000 0.298 211 F C 2.289 178.060 175.800 -0.048 0.000 1.146 211 F CA 0.229 58.188 58.000 -0.067 0.000 1.464 211 F CB -0.250 38.690 39.000 -0.100 0.000 1.101 211 F HN 0.150 nan 8.300 nan 0.000 0.585 212 A N -0.863 122.017 122.820 0.100 0.000 2.123 212 A HA 0.004 4.323 4.320 -0.001 0.000 0.214 212 A C 1.077 178.677 177.584 0.028 0.000 1.152 212 A CA 0.095 52.168 52.037 0.059 0.000 0.728 212 A CB -0.372 18.657 19.000 0.049 0.000 0.814 212 A HN 0.248 nan 8.150 nan 0.000 0.464 213 E N 0.753 120.954 120.200 0.002 0.000 2.408 213 E HA 0.282 4.632 4.350 -0.001 0.000 0.259 213 E C -0.033 176.567 176.600 -0.001 0.000 1.110 213 E CA 0.425 56.821 56.400 -0.007 0.000 0.929 213 E CB 0.525 30.207 29.700 -0.030 0.000 0.971 213 E HN 0.449 nan 8.360 nan 0.000 0.438 214 T N -1.615 112.944 114.554 0.008 0.000 2.895 214 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 214 T C -0.135 174.580 174.700 0.025 0.000 1.014 214 T CA -1.108 61.006 62.100 0.023 0.000 1.037 214 T CB 1.653 70.539 68.868 0.029 0.000 1.006 214 T HN 0.472 nan 8.240 nan 0.000 0.468 215 A N 1.998 124.847 122.820 0.047 0.000 2.425 215 A HA 0.486 4.806 4.320 -0.001 0.000 0.249 215 A C 1.562 179.176 177.584 0.049 0.000 1.084 215 A CA -0.073 51.998 52.037 0.057 0.000 0.781 215 A CB -0.046 19.021 19.000 0.113 0.000 1.019 215 A HN 1.164 nan 8.150 nan 0.000 0.490 216 T N -1.112 113.464 114.554 0.037 0.000 3.081 216 T HA 0.501 4.850 4.350 -0.001 0.000 0.255 216 T C 0.555 175.270 174.700 0.024 0.000 1.113 216 T CA 0.940 63.055 62.100 0.026 0.000 1.082 216 T CB -0.280 68.598 68.868 0.017 0.000 0.939 216 T HN 1.866 nan 8.240 nan 0.000 0.506 217 A N -0.825 122.016 122.820 0.035 0.000 2.467 217 A HA 0.767 5.086 4.320 -0.001 0.000 0.301 217 A C 0.336 177.937 177.584 0.027 0.000 1.126 217 A CA -0.226 51.823 52.037 0.020 0.000 0.632 217 A CB 0.486 19.494 19.000 0.014 0.000 1.331 217 A HN 1.542 nan 8.150 nan 0.000 0.482 218 G N -0.632 108.161 108.800 -0.011 0.000 2.760 218 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.246 218 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.246 218 G C 0.570 175.376 174.900 -0.157 0.000 1.359 218 G CA 0.978 46.048 45.100 -0.050 0.000 0.861 218 G HN 1.617 nan 8.290 nan 0.000 0.541 219 E N -0.914 119.054 120.200 -0.387 0.000 2.209 219 E HA -0.103 4.247 4.350 -0.001 0.000 0.196 219 E C 1.131 177.242 176.600 -0.814 0.000 0.993 219 E CA 1.831 57.753 56.400 -0.797 0.000 0.819 219 E CB -0.083 28.767 29.700 -1.418 0.000 0.745 219 E HN 0.545 nan 8.360 nan 0.000 0.477 220 W N 1.547 122.854 121.300 0.013 0.000 2.966 220 W HA 0.217 4.877 4.660 -0.000 0.000 0.406 220 W C 0.208 176.732 176.519 0.008 0.000 1.027 220 W CA -0.720 56.634 57.345 0.014 0.000 1.930 220 W CB -0.418 29.053 29.460 0.020 0.000 1.144 220 W HN 0.123 nan 8.180 nan 0.000 0.626 221 Q N 0.473 120.330 119.800 0.095 0.000 2.304 221 Q HA 0.194 4.534 4.340 -0.001 0.000 0.301 221 Q C 1.510 177.550 176.000 0.066 0.000 1.063 221 Q CA 2.138 57.980 55.803 0.066 0.000 0.947 221 Q CB 0.494 29.240 28.738 0.014 0.000 1.201 221 Q HN 0.468 nan 8.270 nan 0.000 0.389 222 G N 2.880 111.716 108.800 0.060 0.000 2.212 222 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.266 222 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.266 222 G C -0.116 174.822 174.900 0.064 0.000 0.978 222 G CA 0.837 45.967 45.100 0.050 0.000 0.632 222 G HN 0.728 nan 8.290 nan 0.000 0.537 223 K N 0.459 120.918 120.400 0.099 0.000 2.168 223 K HA 0.692 5.012 4.320 -0.001 0.000 0.239 223 K C 0.594 177.241 176.600 0.079 0.000 0.999 223 K CA -0.038 56.307 56.287 0.098 0.000 0.900 223 K CB 1.036 33.609 32.500 0.121 0.000 1.111 223 K HN 0.380 nan 8.250 nan 0.000 0.452 224 T N -1.207 113.383 114.554 0.060 0.000 2.828 224 T HA 0.147 4.496 4.350 -0.001 0.000 0.290 224 T C 1.496 176.220 174.700 0.040 0.000 1.019 224 T CA -0.748 61.379 62.100 0.046 0.000 1.031 224 T CB 0.337 69.231 68.868 0.044 0.000 1.001 224 T HN 0.586 nan 8.240 nan 0.000 0.531 225 L N 0.059 121.298 121.223 0.027 0.000 2.141 225 L HA 0.001 4.341 4.340 -0.001 0.000 0.209 225 L C 3.134 180.073 176.870 0.116 0.000 1.094 225 L CA 1.172 56.018 54.840 0.010 0.000 0.763 225 L CB -0.619 41.364 42.059 -0.126 0.000 0.908 225 L HN 0.776 nan 8.230 nan 0.000 0.437 226 R N 0.825 121.421 120.500 0.159 0.000 2.073 226 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 226 R C 2.130 178.426 176.300 -0.006 0.000 1.134 226 R CA 1.641 57.789 56.100 0.080 0.000 0.952 226 R CB -0.053 30.267 30.300 0.033 0.000 0.850 226 R HN 0.394 nan 8.270 nan 0.000 0.433 227 E N 0.206 120.411 120.200 0.009 0.000 2.085 227 E HA -0.302 4.048 4.350 -0.001 0.000 0.194 227 E C 2.077 178.654 176.600 -0.039 0.000 0.994 227 E CA 1.513 57.915 56.400 0.004 0.000 0.801 227 E CB -0.145 29.579 29.700 0.040 0.000 0.743 227 E HN 0.469 nan 8.360 nan 0.000 0.453 228 Q N 0.719 120.467 119.800 -0.086 0.000 2.077 228 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 228 Q C 2.190 177.996 176.000 -0.324 0.000 0.989 228 Q CA 1.726 57.337 55.803 -0.320 0.000 0.853 228 Q CB -0.182 28.334 28.738 -0.369 0.000 0.907 228 Q HN 0.264 nan 8.270 nan 0.000 0.418 229 A N 0.464 123.165 122.820 -0.197 0.000 1.908 229 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 229 A C 1.953 179.538 177.584 0.001 0.000 1.181 229 A CA 1.789 53.722 52.037 -0.172 0.000 0.627 229 A CB -0.631 18.179 19.000 -0.316 0.000 0.818 229 A HN 0.577 nan 8.150 nan 0.000 0.445 230 Q N -0.773 119.008 119.800 -0.033 0.000 2.084 230 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 230 Q C 2.410 178.423 176.000 0.020 0.000 0.978 230 Q CA 1.456 57.264 55.803 0.008 0.000 0.844 230 Q CB -0.408 28.327 28.738 -0.005 0.000 0.898 230 Q HN 0.688 nan 8.270 nan 0.000 0.426 231 A N 1.096 123.914 122.820 -0.002 0.000 1.978 231 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 231 A C 1.786 179.398 177.584 0.047 0.000 1.170 231 A CA 1.294 53.361 52.037 0.049 0.000 0.636 231 A CB -0.318 18.733 19.000 0.084 0.000 0.810 231 A HN 0.217 nan 8.150 nan 0.000 0.448 232 R N -1.498 118.990 120.500 -0.021 0.000 2.310 232 R HA 0.221 4.561 4.340 -0.001 0.000 0.202 232 R C 1.177 177.481 176.300 0.006 0.000 0.933 232 R CA 0.510 56.612 56.100 0.004 0.000 1.054 232 R CB -0.055 30.194 30.300 -0.084 0.000 0.985 232 R HN 0.683 nan 8.270 nan 0.000 0.489 233 G N 0.052 108.864 108.800 0.018 0.000 2.141 233 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.231 233 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.231 233 G C -0.224 174.623 174.900 -0.088 0.000 0.984 233 G CA -0.428 44.647 45.100 -0.042 0.000 0.660 233 G HN 0.280 nan 8.290 nan 0.000 0.525 234 Y N 1.405 121.661 120.300 -0.072 0.000 2.397 234 Y HA 0.420 4.970 4.550 -0.001 0.000 0.335 234 Y C 1.369 177.221 175.900 -0.079 0.000 1.213 234 Y CA 0.227 58.280 58.100 -0.079 0.000 1.391 234 Y CB 0.644 39.041 38.460 -0.105 0.000 1.293 234 Y HN 0.411 nan 8.280 nan 0.000 0.557 235 Q N 3.032 122.866 119.800 0.057 0.000 2.278 235 Q HA 0.512 4.852 4.340 -0.001 0.000 0.257 235 Q C -1.527 174.470 176.000 -0.005 0.000 0.928 235 Q CA -0.657 55.153 55.803 0.012 0.000 0.932 235 Q CB 1.304 30.035 28.738 -0.012 0.000 1.221 235 Q HN 0.537 nan 8.270 nan 0.000 0.434 236 L N 3.399 124.594 121.223 -0.046 0.000 2.282 236 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 236 L C -0.364 176.437 176.870 -0.115 0.000 1.033 236 L CA -0.753 54.016 54.840 -0.119 0.000 0.807 236 L CB 1.666 43.639 42.059 -0.144 0.000 1.209 236 L HN 0.605 nan 8.230 nan 0.000 0.423 237 V N 0.123 119.939 119.914 -0.162 0.000 2.914 237 V HA 0.808 4.928 4.120 -0.001 0.000 0.314 237 V C 0.158 176.111 176.094 -0.235 0.000 1.084 237 V CA -0.016 62.216 62.300 -0.113 0.000 0.963 237 V CB 1.968 33.788 31.823 -0.006 0.000 1.025 237 V HN 0.752 nan 8.190 nan 0.000 0.432 238 S N -0.240 115.414 115.700 -0.077 0.000 2.893 238 S HA 0.375 4.844 4.470 -0.001 0.000 0.258 238 S C -0.233 174.508 174.600 0.233 0.000 1.034 238 S CA 0.242 58.394 58.200 -0.080 0.000 1.167 238 S CB -0.376 62.771 63.200 -0.089 0.000 1.137 238 S HN 1.238 nan 8.310 nan 0.000 0.650 239 D N -0.272 120.330 120.400 0.337 0.000 2.626 239 D HA 0.707 5.347 4.640 -0.001 0.000 0.278 239 D C 0.946 177.344 176.300 0.163 0.000 1.211 239 D CA -0.291 53.861 54.000 0.255 0.000 0.903 239 D CB 0.888 41.754 40.800 0.109 0.000 1.408 239 D HN -0.001 nan 8.370 nan 0.000 0.454 240 A N 0.182 122.994 122.820 -0.013 0.000 1.933 240 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 240 A C 2.095 179.667 177.584 -0.020 0.000 1.175 240 A CA 2.509 54.496 52.037 -0.083 0.000 0.628 240 A CB -1.266 17.664 19.000 -0.117 0.000 0.814 240 A HN 0.747 nan 8.150 nan 0.000 0.444 241 A N -0.628 122.194 122.820 0.003 0.000 1.873 241 A HA -0.040 4.280 4.320 -0.001 0.000 0.215 241 A C 2.443 180.039 177.584 0.019 0.000 1.186 241 A CA 1.965 54.005 52.037 0.005 0.000 0.616 241 A CB -0.900 18.104 19.000 0.007 0.000 0.823 241 A HN 0.440 nan 8.150 nan 0.000 0.442 242 S N -0.404 115.320 115.700 0.041 0.000 2.370 242 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 242 S C 1.885 176.518 174.600 0.056 0.000 1.033 242 S CA 1.560 59.787 58.200 0.045 0.000 1.011 242 S CB -0.471 62.763 63.200 0.057 0.000 0.852 242 S HN 0.507 nan 8.310 nan 0.000 0.457 243 L N 2.791 124.073 121.223 0.098 0.000 2.017 243 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 243 L C 1.673 178.561 176.870 0.029 0.000 1.073 243 L CA 1.750 56.647 54.840 0.096 0.000 0.745 243 L CB -0.928 41.215 42.059 0.140 0.000 0.894 243 L HN 0.139 nan 8.230 nan 0.000 0.432 244 N N -0.489 118.214 118.700 0.005 0.000 2.166 244 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 244 N C 1.835 177.340 175.510 -0.007 0.000 1.019 244 N CA 1.498 54.541 53.050 -0.012 0.000 0.856 244 N CB -0.443 38.032 38.487 -0.019 0.000 0.993 244 N HN 0.369 nan 8.380 nan 0.000 0.426 245 S N 0.300 115.999 115.700 -0.000 0.000 2.469 245 S HA -0.024 4.446 4.470 -0.001 0.000 0.238 245 S C 0.866 175.463 174.600 -0.005 0.000 0.998 245 S CA 0.187 58.386 58.200 -0.002 0.000 0.957 245 S CB 0.006 63.207 63.200 0.002 0.000 0.764 245 S HN 0.051 nan 8.310 nan 0.000 0.514 246 V N 3.081 122.992 119.914 -0.004 0.000 2.521 246 V HA 0.099 4.219 4.120 -0.001 0.000 0.286 246 V C 1.472 177.556 176.094 -0.018 0.000 1.034 246 V CA 0.722 63.016 62.300 -0.010 0.000 1.045 246 V CB 0.874 32.693 31.823 -0.007 0.000 0.974 246 V HN 0.547 nan 8.190 nan 0.000 0.480 247 T N 0.631 115.174 114.554 -0.019 0.000 2.985 247 T HA 0.329 4.678 4.350 -0.001 0.000 0.254 247 T C 0.334 175.018 174.700 -0.025 0.000 1.021 247 T CA -0.063 62.025 62.100 -0.021 0.000 0.957 247 T CB 0.343 69.203 68.868 -0.015 0.000 1.047 247 T HN 0.621 nan 8.240 nan 0.000 0.511 248 E N 0.035 120.218 120.200 -0.028 0.000 2.343 248 E HA 0.661 5.011 4.350 -0.001 0.000 0.278 248 E C -1.873 174.704 176.600 -0.039 0.000 0.910 248 E CA -1.030 55.351 56.400 -0.032 0.000 0.757 248 E CB 2.489 32.173 29.700 -0.026 0.000 1.218 248 E HN 0.341 nan 8.360 nan 0.000 0.435 249 A N 2.967 125.759 122.820 -0.046 0.000 2.429 249 A HA 0.684 5.004 4.320 -0.001 0.000 0.289 249 A C -1.150 176.403 177.584 -0.052 0.000 1.043 249 A CA -0.728 51.278 52.037 -0.052 0.000 0.722 249 A CB 0.760 19.728 19.000 -0.053 0.000 1.243 249 A HN 0.697 nan 8.150 nan 0.000 0.415 250 N N 0.695 119.358 118.700 -0.061 0.000 3.308 250 N HA 0.211 4.951 4.740 -0.001 0.000 0.276 250 N C 0.239 175.702 175.510 -0.079 0.000 1.533 250 N CA -0.667 52.350 53.050 -0.054 0.000 0.878 250 N CB 0.263 38.728 38.487 -0.037 0.000 1.566 250 N HN 0.141 nan 8.380 nan 0.000 0.546 251 Q N -0.526 119.237 119.800 -0.061 0.000 2.234 251 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 251 Q C 0.934 176.872 176.000 -0.104 0.000 0.980 251 Q CA 1.908 57.664 55.803 -0.078 0.000 0.869 251 Q CB -0.342 28.372 28.738 -0.041 0.000 0.912 251 Q HN 0.658 nan 8.270 nan 0.000 0.436 252 Q N -0.026 119.725 119.800 -0.083 0.000 2.163 252 Q HA 0.057 4.397 4.340 -0.001 0.000 0.198 252 Q C 0.343 176.277 176.000 -0.110 0.000 0.954 252 Q CA 0.908 56.663 55.803 -0.080 0.000 0.851 252 Q CB 0.387 29.096 28.738 -0.048 0.000 0.928 252 Q HN 0.016 nan 8.270 nan 0.000 0.459 253 K N 0.937 121.269 120.400 -0.114 0.000 2.842 253 K HA 0.266 4.586 4.320 -0.001 0.000 0.176 253 K C -2.692 173.825 176.600 -0.138 0.000 1.080 253 K CA -1.768 54.448 56.287 -0.117 0.000 0.954 253 K CB 1.566 34.025 32.500 -0.069 0.000 1.203 253 K HN 0.021 nan 8.250 nan 0.000 0.611 254 P HA 0.001 nan 4.420 nan 0.000 0.271 254 P C -0.805 176.441 177.300 -0.090 0.000 1.216 254 P CA -0.621 62.342 63.100 -0.228 0.000 0.776 254 P CB 0.870 32.257 31.700 -0.522 0.000 0.881 255 L N 4.291 125.512 121.223 -0.003 0.000 2.307 255 L HA 0.544 4.884 4.340 -0.001 0.000 0.282 255 L C -1.020 175.900 176.870 0.082 0.000 1.051 255 L CA -0.664 54.195 54.840 0.031 0.000 0.804 255 L CB 0.802 42.860 42.059 -0.002 0.000 1.197 255 L HN 0.173 nan 8.230 nan 0.000 0.431 256 L N 5.050 126.293 121.223 0.034 0.000 2.415 256 L HA 0.765 5.104 4.340 -0.001 0.000 0.268 256 L C -0.280 176.437 176.870 -0.255 0.000 0.984 256 L CA -0.040 54.742 54.840 -0.097 0.000 0.853 256 L CB 1.343 43.294 42.059 -0.179 0.000 1.215 256 L HN 0.696 nan 8.230 nan 0.000 0.419 257 G N 5.826 114.433 108.800 -0.322 0.000 2.335 257 G HA2 0.594 4.553 3.960 -0.001 0.000 0.314 257 G HA3 0.594 4.553 3.960 -0.001 0.000 0.314 257 G C -1.133 173.214 174.900 -0.922 0.000 1.129 257 G CA -0.412 44.277 45.100 -0.684 0.000 0.912 257 G HN 0.527 nan 8.290 nan 0.000 0.443 258 L N 2.939 123.564 121.223 -0.997 0.000 2.388 258 L HA 0.347 4.686 4.340 -0.001 0.000 0.267 258 L C -0.226 176.293 176.870 -0.585 0.000 0.995 258 L CA -0.663 53.778 54.840 -0.664 0.000 0.864 258 L CB 1.206 42.965 42.059 -0.499 0.000 1.216 258 L HN 0.539 nan 8.230 nan 0.000 0.430 259 F N 1.384 121.299 119.950 -0.059 0.000 2.727 259 F HA 0.510 5.037 4.527 -0.000 0.000 0.302 259 F C 1.078 176.863 175.800 -0.024 0.000 1.097 259 F CA -0.328 57.648 58.000 -0.040 0.000 1.330 259 F CB 0.408 39.386 39.000 -0.036 0.000 1.084 259 F HN 0.442 nan 8.300 nan 0.000 0.578 260 A N -0.691 122.185 122.820 0.094 0.000 2.605 260 A HA 0.435 4.754 4.320 -0.001 0.000 0.294 260 A C -0.205 177.405 177.584 0.043 0.000 1.062 260 A CA -0.613 51.467 52.037 0.072 0.000 0.682 260 A CB 0.279 19.329 19.000 0.084 0.000 1.278 260 A HN -0.017 nan 8.150 nan 0.000 0.410 261 D N 0.309 120.735 120.400 0.044 0.000 2.117 261 D HA 0.160 4.800 4.640 -0.001 0.000 0.197 261 D C 1.486 177.826 176.300 0.066 0.000 0.987 261 D CA 2.789 56.818 54.000 0.049 0.000 0.829 261 D CB 0.212 41.037 40.800 0.043 0.000 0.961 261 D HN 0.713 nan 8.370 nan 0.000 0.460 262 G N -1.022 107.817 108.800 0.065 0.000 3.434 262 G HA2 0.153 4.113 3.960 -0.001 0.000 0.197 262 G HA3 0.153 4.113 3.960 -0.001 0.000 0.197 262 G C -0.041 174.903 174.900 0.074 0.000 1.559 262 G CA -0.405 44.742 45.100 0.078 0.000 0.852 262 G HN -0.004 nan 8.290 nan 0.000 0.682 263 N N 0.599 119.341 118.700 0.070 0.000 2.513 263 N HA 0.299 5.039 4.740 -0.001 0.000 0.274 263 N C 0.178 175.723 175.510 0.059 0.000 1.189 263 N CA -0.011 53.078 53.050 0.065 0.000 0.975 263 N CB 1.015 39.539 38.487 0.062 0.000 1.157 263 N HN 0.264 nan 8.380 nan 0.000 0.465 264 M N 1.651 121.286 119.600 0.058 0.000 2.240 264 M HA 0.207 4.686 4.480 -0.001 0.000 0.333 264 M C -1.811 174.508 176.300 0.032 0.000 1.110 264 M CA -1.236 54.095 55.300 0.051 0.000 1.173 264 M CB 0.062 32.692 32.600 0.050 0.000 1.458 264 M HN 0.269 nan 8.290 nan 0.000 0.458 265 P HA 0.143 nan 4.420 nan 0.000 0.271 265 P C -0.757 176.549 177.300 0.011 0.000 1.218 265 P CA -0.476 62.638 63.100 0.023 0.000 0.780 265 P CB 0.227 31.942 31.700 0.025 0.000 0.901 266 V N 0.976 120.899 119.914 0.016 0.000 2.881 266 V HA 0.268 4.387 4.120 -0.001 0.000 0.303 266 V C 1.821 177.928 176.094 0.021 0.000 1.070 266 V CA -0.407 61.894 62.300 0.002 0.000 1.074 266 V CB 0.555 32.383 31.823 0.008 0.000 1.012 266 V HN 0.532 nan 8.190 nan 0.000 0.482 267 R N 1.429 121.917 120.500 -0.020 0.000 2.075 267 R HA 0.010 4.350 4.340 -0.001 0.000 0.232 267 R C -0.230 176.231 176.300 0.269 0.000 1.126 267 R CA 1.315 57.422 56.100 0.012 0.000 0.963 267 R CB 0.134 30.282 30.300 -0.252 0.000 0.858 267 R HN 0.757 nan 8.270 nan 0.000 0.435 268 W N 0.062 121.354 121.300 -0.013 0.000 2.844 268 W HA 0.450 5.110 4.660 -0.001 0.000 0.340 268 W C -0.825 175.683 176.519 -0.019 0.000 1.093 268 W CA -0.970 56.367 57.345 -0.014 0.000 1.212 268 W CB 0.686 30.131 29.460 -0.025 0.000 1.422 268 W HN -0.126 nan 8.180 nan 0.000 0.515 269 L N 2.014 123.351 121.223 0.190 0.000 2.334 269 L HA 1.005 5.345 4.340 -0.001 0.000 0.272 269 L C 0.619 177.523 176.870 0.057 0.000 1.020 269 L CA -0.680 54.217 54.840 0.096 0.000 0.812 269 L CB 1.675 43.766 42.059 0.053 0.000 1.264 269 L HN 0.548 nan 8.230 nan 0.000 0.439 270 G N 1.256 110.081 108.800 0.042 0.000 2.489 270 G HA2 0.512 4.472 3.960 -0.001 0.000 0.291 270 G HA3 0.512 4.472 3.960 -0.001 0.000 0.291 270 G C -3.191 171.721 174.900 0.019 0.000 1.487 270 G CA -0.618 44.495 45.100 0.023 0.000 0.795 270 G HN 0.289 nan 8.290 nan 0.000 0.513 271 P HA 0.312 nan 4.420 nan 0.000 0.274 271 P C -0.349 176.955 177.300 0.008 0.000 1.246 271 P CA -0.472 62.636 63.100 0.014 0.000 0.795 271 P CB 1.041 32.751 31.700 0.018 0.000 1.006 272 K N 0.724 121.123 120.400 -0.002 0.000 2.295 272 K HA 0.418 4.737 4.320 -0.001 0.000 0.270 272 K C 0.071 176.669 176.600 -0.003 0.000 1.011 272 K CA -0.516 55.757 56.287 -0.025 0.000 0.953 272 K CB 0.248 32.732 32.500 -0.026 0.000 0.956 272 K HN 0.550 nan 8.250 nan 0.000 0.477 273 A N 2.171 124.981 122.820 -0.017 0.000 2.406 273 A HA 0.290 4.609 4.320 -0.001 0.000 0.243 273 A C -0.042 177.577 177.584 0.059 0.000 1.082 273 A CA 0.180 52.248 52.037 0.051 0.000 0.786 273 A CB 0.187 19.261 19.000 0.122 0.000 1.029 273 A HN 0.866 nan 8.150 nan 0.000 0.495 274 T N -1.703 112.907 114.554 0.094 0.000 2.841 274 T HA 0.486 4.835 4.350 -0.001 0.000 0.296 274 T C -0.533 174.263 174.700 0.159 0.000 1.166 274 T CA -0.532 61.635 62.100 0.112 0.000 1.007 274 T CB 0.608 69.532 68.868 0.093 0.000 1.253 274 T HN 0.652 nan 8.240 nan 0.000 0.511 275 Y N 1.917 122.242 120.300 0.042 0.000 2.650 275 Y HA 0.095 4.645 4.550 -0.000 0.000 0.331 275 Y C 1.336 177.294 175.900 0.097 0.000 1.165 275 Y CA 0.890 59.003 58.100 0.021 0.000 1.473 275 Y CB -0.531 37.880 38.460 -0.082 0.000 1.224 275 Y HN 0.984 nan 8.280 nan 0.000 0.533 276 H N 2.377 121.181 119.070 -0.444 0.000 2.776 276 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 276 H C 1.449 176.701 175.328 -0.126 0.000 1.161 276 H CA -0.027 55.810 56.048 -0.352 0.000 1.147 276 H CB -1.020 28.471 29.762 -0.451 0.000 1.366 276 H HN 1.030 nan 8.280 nan 0.000 0.397 277 G N 0.945 109.783 108.800 0.063 0.000 2.498 277 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 277 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 277 G C 1.577 176.500 174.900 0.037 0.000 1.119 277 G CA 0.803 45.939 45.100 0.060 0.000 0.766 277 G HN 0.683 nan 8.290 nan 0.000 0.552 278 N N 0.278 118.988 118.700 0.016 0.000 2.463 278 N HA 0.073 4.812 4.740 -0.001 0.000 0.181 278 N C 1.669 177.164 175.510 -0.024 0.000 1.078 278 N CA 0.381 53.431 53.050 0.000 0.000 0.902 278 N CB 0.069 38.553 38.487 -0.006 0.000 0.970 278 N HN 0.409 nan 8.380 nan 0.000 0.451 279 I N 0.187 120.733 120.570 -0.041 0.000 3.300 279 I HA 0.029 4.199 4.170 -0.001 0.000 0.279 279 I C 1.119 177.227 176.117 -0.014 0.000 1.172 279 I CA 0.313 61.579 61.300 -0.056 0.000 1.431 279 I CB 0.210 38.130 38.000 -0.135 0.000 1.240 279 I HN -0.194 nan 8.210 nan 0.000 0.453 280 D N 1.307 121.715 120.400 0.013 0.000 2.213 280 D HA 0.033 4.672 4.640 -0.001 0.000 0.205 280 D C 0.500 176.817 176.300 0.029 0.000 0.961 280 D CA 1.024 55.044 54.000 0.033 0.000 0.853 280 D CB 0.197 41.034 40.800 0.061 0.000 0.967 280 D HN 0.254 nan 8.370 nan 0.000 0.496 281 K N 0.787 121.204 120.400 0.028 0.000 2.221 281 K HA 0.465 4.785 4.320 -0.001 0.000 0.243 281 K C -2.406 174.207 176.600 0.021 0.000 0.968 281 K CA -1.728 54.575 56.287 0.027 0.000 0.846 281 K CB 1.543 34.063 32.500 0.034 0.000 1.141 281 K HN -0.128 nan 8.250 nan 0.000 0.434 282 P HA 0.113 nan 4.420 nan 0.000 0.276 282 P C -0.941 176.373 177.300 0.023 0.000 1.252 282 P CA -0.553 62.557 63.100 0.017 0.000 0.802 282 P CB 0.502 32.210 31.700 0.014 0.000 1.035 283 A N 1.025 123.859 122.820 0.024 0.000 2.498 283 A HA 0.311 4.630 4.320 -0.001 0.000 0.239 283 A C 0.113 177.720 177.584 0.039 0.000 1.068 283 A CA -0.187 51.871 52.037 0.035 0.000 0.766 283 A CB -0.243 18.777 19.000 0.033 0.000 1.003 283 A HN 0.351 nan 8.150 nan 0.000 0.497 284 V N 2.051 121.998 119.914 0.055 0.000 2.532 284 V HA 0.471 4.590 4.120 -0.001 0.000 0.295 284 V C 0.409 176.551 176.094 0.079 0.000 1.041 284 V CA -0.245 62.085 62.300 0.051 0.000 0.926 284 V CB 1.878 33.729 31.823 0.048 0.000 0.992 284 V HN 0.941 nan 8.190 nan 0.000 0.457 285 T N 3.530 118.113 114.554 0.049 0.000 2.770 285 T HA 0.314 4.663 4.350 -0.001 0.000 0.283 285 T C -0.078 174.615 174.700 -0.011 0.000 0.988 285 T CA -0.284 61.852 62.100 0.059 0.000 0.957 285 T CB 0.684 69.556 68.868 0.007 0.000 0.930 285 T HN 0.765 nan 8.240 nan 0.000 0.443 286 c N 2.486 121.064 118.600 -0.038 0.000 2.700 286 c HA 0.645 5.214 4.570 -0.001 0.000 0.397 286 c C 1.231 175.117 174.090 -0.340 0.000 1.301 286 c CA -0.404 55.784 56.329 -0.235 0.000 2.219 286 c CB 0.208 42.446 42.510 -0.453 0.000 2.699 286 c HN 0.862 nan 8.230 nan 0.000 0.669 287 T N 1.801 116.175 114.554 -0.300 0.000 2.912 287 T HA 0.475 4.825 4.350 -0.001 0.000 0.299 287 T C -2.877 171.706 174.700 -0.193 0.000 1.052 287 T CA -1.017 60.934 62.100 -0.247 0.000 0.996 287 T CB 1.415 70.217 68.868 -0.110 0.000 1.070 287 T HN 0.389 nan 8.240 nan 0.000 0.465 288 P HA 0.128 nan 4.420 nan 0.000 0.265 288 P C -0.698 176.647 177.300 0.075 0.000 1.193 288 P CA -0.206 62.924 63.100 0.049 0.000 0.765 288 P CB 0.295 32.031 31.700 0.061 0.000 0.823 289 N N 4.596 123.378 118.700 0.137 0.000 2.420 289 N HA 0.084 4.824 4.740 -0.001 0.000 0.262 289 N C -1.645 173.902 175.510 0.062 0.000 1.144 289 N CA -2.069 51.035 53.050 0.090 0.000 0.952 289 N CB 0.165 38.712 38.487 0.099 0.000 1.081 289 N HN 0.173 nan 8.380 nan 0.000 0.480 290 P HA -0.093 nan 4.420 nan 0.000 0.222 290 P C 0.412 177.729 177.300 0.028 0.000 1.147 290 P CA 1.152 64.270 63.100 0.030 0.000 0.790 290 P CB 0.263 31.976 31.700 0.021 0.000 0.780 291 Q N -0.336 119.482 119.800 0.031 0.000 2.415 291 Q HA -0.006 4.334 4.340 -0.001 0.000 0.206 291 Q C 2.084 178.098 176.000 0.025 0.000 0.946 291 Q CA 0.173 55.992 55.803 0.026 0.000 0.951 291 Q CB -0.229 28.525 28.738 0.027 0.000 1.026 291 Q HN 0.456 nan 8.270 nan 0.000 0.510 292 R N 1.111 121.628 120.500 0.029 0.000 2.070 292 R HA -0.100 4.240 4.340 -0.001 0.000 0.233 292 R C 0.054 176.356 176.300 0.004 0.000 1.137 292 R CA 1.122 57.235 56.100 0.022 0.000 0.945 292 R CB -0.085 30.236 30.300 0.035 0.000 0.845 292 R HN 0.112 nan 8.270 nan 0.000 0.430 293 N N -0.352 118.350 118.700 0.003 0.000 4.355 293 N HA -0.110 4.630 4.740 -0.001 0.000 0.344 293 N C -1.208 174.289 175.510 -0.020 0.000 2.170 293 N CA 0.489 53.535 53.050 -0.008 0.000 2.790 293 N CB -0.620 37.864 38.487 -0.004 0.000 0.366 293 N HN 0.260 nan 8.380 nan 0.000 0.614 294 D N 0.078 120.468 120.400 -0.016 0.000 2.327 294 D HA 0.057 4.696 4.640 -0.001 0.000 0.205 294 D C 1.639 177.920 176.300 -0.033 0.000 0.989 294 D CA 1.333 55.319 54.000 -0.023 0.000 0.873 294 D CB 0.190 40.983 40.800 -0.013 0.000 0.955 294 D HN 0.524 nan 8.370 nan 0.000 0.515 295 S N -0.799 114.887 115.700 -0.025 0.000 2.558 295 S HA 0.079 4.548 4.470 -0.001 0.000 0.217 295 S C 0.727 175.300 174.600 -0.045 0.000 0.975 295 S CA -0.293 57.895 58.200 -0.020 0.000 0.912 295 S CB 0.295 63.497 63.200 0.004 0.000 0.776 295 S HN -0.127 nan 8.310 nan 0.000 0.526 296 V N 4.844 124.716 119.914 -0.070 0.000 2.350 296 V HA 0.433 4.552 4.120 -0.001 0.000 0.276 296 V C -2.335 173.632 176.094 -0.211 0.000 1.028 296 V CA -2.211 60.013 62.300 -0.127 0.000 0.860 296 V CB 1.044 32.828 31.823 -0.065 0.000 0.990 296 V HN 0.252 nan 8.190 nan 0.000 0.453 297 P HA 0.201 nan 4.420 nan 0.000 0.271 297 P C 0.094 177.230 177.300 -0.272 0.000 1.218 297 P CA 0.049 62.925 63.100 -0.374 0.000 0.780 297 P CB 0.697 32.041 31.700 -0.594 0.000 0.901 298 T N -0.174 114.271 114.554 -0.182 0.000 2.824 298 T HA 0.141 4.491 4.350 -0.001 0.000 0.277 298 T C 1.260 175.877 174.700 -0.138 0.000 0.975 298 T CA -0.711 61.308 62.100 -0.136 0.000 0.966 298 T CB 0.316 69.124 68.868 -0.098 0.000 1.054 298 T HN 0.162 nan 8.240 nan 0.000 0.533 299 L N 1.294 122.449 121.223 -0.113 0.000 2.042 299 L HA 0.071 4.410 4.340 -0.001 0.000 0.210 299 L C 2.777 179.586 176.870 -0.102 0.000 1.076 299 L CA 2.378 57.156 54.840 -0.103 0.000 0.749 299 L CB -1.521 40.479 42.059 -0.098 0.000 0.893 299 L HN 0.934 nan 8.230 nan 0.000 0.432 300 A N -1.238 121.523 122.820 -0.099 0.000 1.933 300 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 300 A C 2.151 179.681 177.584 -0.089 0.000 1.175 300 A CA 1.846 53.830 52.037 -0.088 0.000 0.628 300 A CB -0.524 18.431 19.000 -0.075 0.000 0.814 300 A HN 0.677 nan 8.150 nan 0.000 0.444 301 Q N -0.910 118.830 119.800 -0.101 0.000 2.079 301 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 301 Q C 2.207 178.138 176.000 -0.116 0.000 0.974 301 Q CA 1.565 57.304 55.803 -0.107 0.000 0.840 301 Q CB -0.307 28.357 28.738 -0.123 0.000 0.898 301 Q HN 0.696 nan 8.270 nan 0.000 0.430 302 M N 0.093 119.614 119.600 -0.131 0.000 2.159 302 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 302 M C 2.128 178.372 176.300 -0.093 0.000 1.063 302 M CA 1.352 56.589 55.300 -0.105 0.000 1.110 302 M CB -0.416 32.132 32.600 -0.087 0.000 1.374 302 M HN 0.208 nan 8.290 nan 0.000 0.411 303 T N 0.059 114.554 114.554 -0.099 0.000 2.708 303 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 303 T C 1.356 175.977 174.700 -0.131 0.000 1.037 303 T CA 1.588 63.623 62.100 -0.109 0.000 1.146 303 T CB -0.382 68.428 68.868 -0.097 0.000 0.865 303 T HN 0.301 nan 8.240 nan 0.000 0.435 304 D N 0.511 120.845 120.400 -0.110 0.000 2.104 304 D HA -0.068 4.572 4.640 -0.001 0.000 0.194 304 D C 2.206 178.428 176.300 -0.130 0.000 0.994 304 D CA 1.085 55.019 54.000 -0.109 0.000 0.830 304 D CB -0.182 40.573 40.800 -0.074 0.000 0.959 304 D HN 0.157 nan 8.370 nan 0.000 0.452 305 K N 0.605 120.938 120.400 -0.113 0.000 2.026 305 K HA 0.004 4.324 4.320 -0.001 0.000 0.208 305 K C 1.821 178.333 176.600 -0.146 0.000 1.048 305 K CA 1.453 57.676 56.287 -0.107 0.000 0.929 305 K CB -0.602 31.854 32.500 -0.073 0.000 0.713 305 K HN 0.036 nan 8.250 nan 0.000 0.439 306 A N 0.715 123.438 122.820 -0.161 0.000 1.908 306 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 306 A C 2.254 179.613 177.584 -0.374 0.000 1.181 306 A CA 1.902 53.807 52.037 -0.220 0.000 0.627 306 A CB -0.768 18.117 19.000 -0.191 0.000 0.818 306 A HN 0.359 nan 8.150 nan 0.000 0.445 307 I N -0.631 119.690 120.570 -0.416 0.000 2.226 307 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 307 I C 2.568 178.369 176.117 -0.525 0.000 1.100 307 I CA 1.839 62.756 61.300 -0.638 0.000 1.374 307 I CB -0.377 37.248 38.000 -0.625 0.000 1.057 307 I HN 0.573 nan 8.210 nan 0.000 0.413 308 E N 1.563 121.581 120.200 -0.303 0.000 2.038 308 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 308 E C 2.356 178.847 176.600 -0.180 0.000 1.000 308 E CA 1.496 57.788 56.400 -0.180 0.000 0.803 308 E CB -0.103 29.528 29.700 -0.115 0.000 0.750 308 E HN 0.436 nan 8.360 nan 0.000 0.448 309 L N 0.513 121.620 121.223 -0.193 0.000 1.989 309 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 309 L C 2.706 179.458 176.870 -0.197 0.000 1.071 309 L CA 1.135 55.878 54.840 -0.161 0.000 0.749 309 L CB -0.486 41.495 42.059 -0.130 0.000 0.890 309 L HN 0.250 nan 8.230 nan 0.000 0.431 310 L N -0.379 120.635 121.223 -0.348 0.000 2.217 310 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 310 L C 2.804 179.496 176.870 -0.297 0.000 1.107 310 L CA 1.049 55.646 54.840 -0.405 0.000 0.783 310 L CB -0.559 40.997 42.059 -0.838 0.000 0.919 310 L HN 0.386 nan 8.230 nan 0.000 0.442 311 S N -0.203 115.301 115.700 -0.326 0.000 2.474 311 S HA -0.170 4.300 4.470 -0.001 0.000 0.235 311 S C 1.763 176.416 174.600 0.088 0.000 0.997 311 S CA 0.737 58.941 58.200 0.007 0.000 0.949 311 S CB -0.268 62.950 63.200 0.030 0.000 0.766 311 S HN 0.356 nan 8.310 nan 0.000 0.517 312 K N 1.710 122.118 120.400 0.014 0.000 2.442 312 K HA 0.113 4.433 4.320 -0.001 0.000 0.198 312 K C 0.682 177.313 176.600 0.052 0.000 1.042 312 K CA 0.357 56.663 56.287 0.031 0.000 0.958 312 K CB -0.188 32.313 32.500 0.001 0.000 0.766 312 K HN 0.364 nan 8.250 nan 0.000 0.474 313 N N 1.414 120.161 118.700 0.077 0.000 2.420 313 N HA -0.021 4.719 4.740 -0.001 0.000 0.249 313 N C 0.097 175.673 175.510 0.111 0.000 1.033 313 N CA 0.196 53.300 53.050 0.089 0.000 0.944 313 N CB 1.237 39.783 38.487 0.099 0.000 1.113 313 N HN -0.083 nan 8.380 nan 0.000 0.502 314 E N 2.768 123.016 120.200 0.080 0.000 2.209 314 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 314 E C 1.143 177.785 176.600 0.070 0.000 0.993 314 E CA 1.194 57.638 56.400 0.074 0.000 0.819 314 E CB 0.195 29.927 29.700 0.053 0.000 0.745 314 E HN 0.578 nan 8.360 nan 0.000 0.477 315 K N -1.074 119.367 120.400 0.069 0.000 2.296 315 K HA 0.104 4.424 4.320 -0.001 0.000 0.200 315 K C 0.464 177.103 176.600 0.064 0.000 1.048 315 K CA 0.766 57.087 56.287 0.057 0.000 0.966 315 K CB 0.350 32.881 32.500 0.051 0.000 0.754 315 K HN 0.208 nan 8.250 nan 0.000 0.466 316 G N -0.847 108.018 108.800 0.108 0.000 2.354 316 G HA2 0.149 4.108 3.960 -0.001 0.000 0.582 316 G HA3 0.149 4.108 3.960 -0.001 0.000 0.582 316 G C -1.337 173.684 174.900 0.202 0.000 1.316 316 G CA -0.563 44.596 45.100 0.098 0.000 0.995 316 G HN 0.237 nan 8.290 nan 0.000 0.573 317 F N -1.883 118.111 119.950 0.074 0.000 2.645 317 F HA 0.868 5.394 4.527 -0.001 0.000 0.310 317 F C -1.341 174.531 175.800 0.119 0.000 1.102 317 F CA -2.162 55.883 58.000 0.075 0.000 0.952 317 F CB 1.682 40.693 39.000 0.019 0.000 1.326 317 F HN 0.832 nan 8.300 nan 0.000 0.456 318 F N 4.032 124.137 119.950 0.259 0.000 2.467 318 F HA 0.793 5.320 4.527 -0.001 0.000 0.336 318 F C -1.999 173.960 175.800 0.265 0.000 1.123 318 F CA -1.139 56.962 58.000 0.169 0.000 0.964 318 F CB 1.637 40.687 39.000 0.083 0.000 1.136 318 F HN 0.710 nan 8.300 nan 0.000 0.447 319 L N 6.233 127.035 121.223 -0.701 0.000 2.438 319 L HA 0.482 4.822 4.340 -0.001 0.000 0.270 319 L C -1.476 174.966 176.870 -0.713 0.000 0.972 319 L CA -0.279 54.266 54.840 -0.492 0.000 0.831 319 L CB 1.979 43.995 42.059 -0.073 0.000 1.273 319 L HN 0.751 nan 8.230 nan 0.000 0.405 320 Q N 3.527 123.055 119.800 -0.454 0.000 2.316 320 Q HA 0.762 5.102 4.340 -0.001 0.000 0.264 320 Q C -1.902 174.046 176.000 -0.087 0.000 0.987 320 Q CA -0.728 54.952 55.803 -0.204 0.000 0.852 320 Q CB 2.048 30.826 28.738 0.066 0.000 1.287 320 Q HN 0.628 nan 8.270 nan 0.000 0.448 321 V N 3.753 123.619 119.914 -0.081 0.000 2.531 321 V HA 0.371 4.491 4.120 -0.001 0.000 0.301 321 V C -0.843 175.224 176.094 -0.045 0.000 1.034 321 V CA -0.689 61.575 62.300 -0.060 0.000 0.865 321 V CB 1.770 33.542 31.823 -0.086 0.000 0.995 321 V HN 0.810 nan 8.190 nan 0.000 0.424 322 E N 3.059 123.250 120.200 -0.016 0.000 2.165 322 E HA 0.549 4.899 4.350 -0.001 0.000 0.266 322 E C 0.168 176.752 176.600 -0.026 0.000 0.889 322 E CA -0.617 55.779 56.400 -0.006 0.000 0.756 322 E CB 1.823 31.552 29.700 0.049 0.000 1.131 322 E HN 0.850 nan 8.360 nan 0.000 0.411 323 G N 3.228 111.996 108.800 -0.053 0.000 2.915 323 G HA2 0.327 4.286 3.960 -0.001 0.000 0.298 323 G HA3 0.327 4.286 3.960 -0.001 0.000 0.298 323 G C 0.624 175.500 174.900 -0.039 0.000 0.837 323 G CA 0.249 45.308 45.100 -0.068 0.000 1.752 323 G HN 0.561 nan 8.290 nan 0.000 0.526 324 A N 1.731 124.547 122.820 -0.007 0.000 1.970 324 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 324 A C 2.325 179.933 177.584 0.040 0.000 1.170 324 A CA 1.380 53.435 52.037 0.031 0.000 0.645 324 A CB 0.112 19.142 19.000 0.050 0.000 0.816 324 A HN 0.467 nan 8.150 nan 0.000 0.447 325 S N -0.344 115.363 115.700 0.011 0.000 2.593 325 S HA 0.169 4.639 4.470 -0.001 0.000 0.217 325 S C 1.444 176.041 174.600 -0.005 0.000 0.966 325 S CA 0.003 58.213 58.200 0.017 0.000 0.914 325 S CB -0.396 62.808 63.200 0.006 0.000 0.776 325 S HN 0.532 nan 8.310 nan 0.000 0.523 326 I N 1.867 122.419 120.570 -0.031 0.000 2.142 326 I HA -0.224 3.946 4.170 -0.001 0.000 0.240 326 I C 2.602 178.693 176.117 -0.044 0.000 1.078 326 I CA 1.463 62.728 61.300 -0.057 0.000 1.343 326 I CB -0.314 37.638 38.000 -0.080 0.000 1.046 326 I HN 0.324 nan 8.210 nan 0.000 0.405 327 D N 1.502 121.918 120.400 0.028 0.000 2.104 327 D HA -0.234 4.405 4.640 -0.001 0.000 0.194 327 D C 2.040 178.439 176.300 0.165 0.000 0.994 327 D CA 1.660 55.733 54.000 0.122 0.000 0.830 327 D CB 0.051 41.034 40.800 0.305 0.000 0.959 327 D HN 0.326 nan 8.370 nan 0.000 0.452 328 K N -0.326 120.195 120.400 0.202 0.000 2.097 328 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 328 K C 2.371 179.056 176.600 0.142 0.000 1.049 328 K CA 0.885 57.316 56.287 0.241 0.000 0.933 328 K CB -0.017 32.575 32.500 0.152 0.000 0.717 328 K HN 0.225 nan 8.250 nan 0.000 0.442 329 Q N 0.782 120.606 119.800 0.041 0.000 2.230 329 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 329 Q C 1.632 177.588 176.000 -0.074 0.000 0.963 329 Q CA 1.004 56.799 55.803 -0.012 0.000 0.866 329 Q CB -0.146 28.580 28.738 -0.020 0.000 0.931 329 Q HN 0.330 nan 8.270 nan 0.000 0.452 330 D N 0.225 120.533 120.400 -0.154 0.000 2.117 330 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 330 D C 1.714 177.865 176.300 -0.249 0.000 0.987 330 D CA 0.895 54.720 54.000 -0.291 0.000 0.829 330 D CB 0.176 40.463 40.800 -0.856 0.000 0.961 330 D HN 0.314 nan 8.370 nan 0.000 0.460 331 H N -0.057 118.980 119.070 -0.056 0.000 2.387 331 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 331 H C 1.666 176.980 175.328 -0.025 0.000 1.090 331 H CA 1.252 57.366 56.048 0.109 0.000 1.332 331 H CB -0.030 29.825 29.762 0.154 0.000 1.386 331 H HN 0.119 nan 8.280 nan 0.000 0.516 332 A N 0.491 123.340 122.820 0.047 0.000 2.235 332 A HA 0.352 4.672 4.320 -0.001 0.000 0.208 332 A C 1.527 178.991 177.584 -0.199 0.000 1.172 332 A CA 0.740 52.752 52.037 -0.042 0.000 0.786 332 A CB -0.388 18.601 19.000 -0.018 0.000 0.804 332 A HN 0.412 nan 8.150 nan 0.000 0.479 333 A N -0.040 122.513 122.820 -0.446 0.000 2.640 333 A HA -0.193 4.126 4.320 -0.001 0.000 0.300 333 A C 0.239 177.467 177.584 -0.593 0.000 1.499 333 A CA 0.957 52.381 52.037 -1.021 0.000 0.759 333 A CB -2.232 16.314 19.000 -0.757 0.000 1.048 333 A HN 0.589 nan 8.150 nan 0.000 0.450 334 N N -0.443 118.062 118.700 -0.326 0.000 2.706 334 N HA 0.387 5.127 4.740 -0.001 0.000 0.240 334 N C -1.862 173.644 175.510 -0.006 0.000 1.039 334 N CA -1.769 51.215 53.050 -0.109 0.000 0.888 334 N CB 1.176 39.628 38.487 -0.060 0.000 1.128 334 N HN 0.066 nan 8.380 nan 0.000 0.512 335 P HA -0.104 nan 4.420 nan 0.000 0.214 335 P C 1.320 178.647 177.300 0.045 0.000 1.163 335 P CA 1.163 64.335 63.100 0.120 0.000 0.889 335 P CB 0.392 32.168 31.700 0.126 0.000 0.790 336 c N -1.191 117.430 118.600 0.036 0.000 2.429 336 c HA -0.044 4.525 4.570 -0.001 0.000 0.277 336 c C 2.943 177.115 174.090 0.138 0.000 1.262 336 c CA 1.548 57.933 56.329 0.093 0.000 1.733 336 c CB -2.025 40.539 42.510 0.091 0.000 2.010 336 c HN 0.324 nan 8.230 nan 0.000 0.483 337 G N -0.825 108.017 108.800 0.070 0.000 2.418 337 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 337 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 337 G C 1.568 176.448 174.900 -0.034 0.000 1.158 337 G CA 0.913 46.033 45.100 0.032 0.000 0.771 337 G HN 0.673 nan 8.290 nan 0.000 0.545 338 Q N -0.183 119.603 119.800 -0.023 0.000 2.050 338 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 338 Q C 2.565 178.507 176.000 -0.096 0.000 0.980 338 Q CA 1.227 57.002 55.803 -0.047 0.000 0.840 338 Q CB -0.195 28.548 28.738 0.008 0.000 0.898 338 Q HN 0.552 nan 8.270 nan 0.000 0.424 339 I N 0.112 120.632 120.570 -0.084 0.000 2.353 339 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 339 I C 2.326 178.203 176.117 -0.400 0.000 1.119 339 I CA 0.929 62.152 61.300 -0.129 0.000 1.417 339 I CB -0.510 37.469 38.000 -0.035 0.000 1.078 339 I HN 0.346 nan 8.210 nan 0.000 0.421 340 G N 0.557 108.996 108.800 -0.601 0.000 2.422 340 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 340 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 340 G C 1.505 175.988 174.900 -0.695 0.000 1.146 340 G CA 0.511 44.852 45.100 -1.266 0.000 0.769 340 G HN 0.277 nan 8.290 nan 0.000 0.547 341 E N 0.522 120.492 120.200 -0.384 0.000 2.268 341 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 341 E C 2.627 179.064 176.600 -0.270 0.000 0.995 341 E CA 1.129 57.368 56.400 -0.268 0.000 0.836 341 E CB -0.524 29.078 29.700 -0.163 0.000 0.763 341 E HN 0.386 nan 8.360 nan 0.000 0.491 342 T N 0.598 114.980 114.554 -0.288 0.000 2.896 342 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 342 T C 2.144 176.604 174.700 -0.401 0.000 1.050 342 T CA 0.599 62.519 62.100 -0.300 0.000 1.140 342 T CB -0.046 68.684 68.868 -0.230 0.000 0.877 342 T HN -0.029 nan 8.240 nan 0.000 0.457 343 V N 2.015 121.705 119.914 -0.374 0.000 2.515 343 V HA -0.152 3.968 4.120 -0.001 0.000 0.250 343 V C 2.410 178.335 176.094 -0.282 0.000 1.058 343 V CA 1.725 63.845 62.300 -0.301 0.000 1.064 343 V CB -0.552 31.101 31.823 -0.282 0.000 0.675 343 V HN 0.433 nan 8.190 nan 0.000 0.461 344 D N -0.000 120.215 120.400 -0.307 0.000 2.097 344 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 344 D C 1.957 178.133 176.300 -0.207 0.000 0.989 344 D CA 1.282 55.144 54.000 -0.230 0.000 0.827 344 D CB -0.142 40.521 40.800 -0.228 0.000 0.966 344 D HN 0.300 nan 8.370 nan 0.000 0.456 345 L N 0.529 121.610 121.223 -0.237 0.000 2.083 345 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 345 L C 1.707 178.429 176.870 -0.246 0.000 1.083 345 L CA 2.012 56.719 54.840 -0.222 0.000 0.752 345 L CB -0.813 41.111 42.059 -0.226 0.000 0.899 345 L HN 0.033 nan 8.230 nan 0.000 0.433 346 D N -0.866 119.334 120.400 -0.334 0.000 2.149 346 D HA -0.229 4.410 4.640 -0.001 0.000 0.198 346 D C 1.954 178.138 176.300 -0.193 0.000 0.990 346 D CA 1.467 55.265 54.000 -0.335 0.000 0.839 346 D CB 0.022 40.520 40.800 -0.504 0.000 0.948 346 D HN 0.546 nan 8.370 nan 0.000 0.460 347 E N -0.278 119.828 120.200 -0.155 0.000 2.106 347 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 347 E C 2.157 178.699 176.600 -0.096 0.000 0.984 347 E CA 0.787 57.129 56.400 -0.098 0.000 0.806 347 E CB -0.129 29.521 29.700 -0.083 0.000 0.750 347 E HN 0.388 nan 8.360 nan 0.000 0.458 348 A N 1.039 123.790 122.820 -0.115 0.000 1.902 348 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 348 A C 2.498 180.024 177.584 -0.096 0.000 1.181 348 A CA 1.114 53.089 52.037 -0.102 0.000 0.623 348 A CB -0.642 18.291 19.000 -0.111 0.000 0.818 348 A HN 0.107 nan 8.150 nan 0.000 0.443 349 V N 0.143 119.986 119.914 -0.119 0.000 2.407 349 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 349 V C 2.618 178.659 176.094 -0.087 0.000 1.055 349 V CA 2.216 64.451 62.300 -0.109 0.000 1.049 349 V CB -0.990 30.746 31.823 -0.144 0.000 0.662 349 V HN 0.641 nan 8.190 nan 0.000 0.455 350 Q N -0.522 119.225 119.800 -0.089 0.000 2.096 350 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 350 Q C 2.563 178.541 176.000 -0.036 0.000 0.982 350 Q CA 1.358 57.122 55.803 -0.064 0.000 0.850 350 Q CB -0.254 28.452 28.738 -0.054 0.000 0.901 350 Q HN 0.483 nan 8.270 nan 0.000 0.422 351 R N 0.346 120.828 120.500 -0.031 0.000 2.073 351 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 351 R C 2.165 178.487 176.300 0.035 0.000 1.134 351 R CA 1.380 57.477 56.100 -0.004 0.000 0.952 351 R CB -1.016 29.268 30.300 -0.028 0.000 0.850 351 R HN 0.296 nan 8.270 nan 0.000 0.433 352 A N 0.950 123.779 122.820 0.016 0.000 1.933 352 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 352 A C 2.370 180.018 177.584 0.107 0.000 1.175 352 A CA 1.122 53.202 52.037 0.071 0.000 0.628 352 A CB -0.495 18.520 19.000 0.024 0.000 0.814 352 A HN 0.205 nan 8.150 nan 0.000 0.444 353 L N -0.825 120.406 121.223 0.012 0.000 2.240 353 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 353 L C 2.499 179.347 176.870 -0.038 0.000 1.106 353 L CA 0.648 55.452 54.840 -0.061 0.000 0.793 353 L CB -0.347 41.609 42.059 -0.171 0.000 0.927 353 L HN 0.265 nan 8.230 nan 0.000 0.446 354 E N -0.029 120.179 120.200 0.013 0.000 2.051 354 E HA -0.250 4.100 4.350 -0.001 0.000 0.192 354 E C 1.943 178.583 176.600 0.066 0.000 0.991 354 E CA 1.337 57.752 56.400 0.025 0.000 0.799 354 E CB -0.462 29.266 29.700 0.046 0.000 0.748 354 E HN 0.370 nan 8.360 nan 0.000 0.449 355 F N 1.524 121.482 119.950 0.014 0.000 2.069 355 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 355 F C 2.229 178.071 175.800 0.071 0.000 1.113 355 F CA 1.865 59.894 58.000 0.048 0.000 1.214 355 F CB -0.506 38.536 39.000 0.070 0.000 0.978 355 F HN 0.004 nan 8.300 nan 0.000 0.474 356 A N 0.407 123.273 122.820 0.077 0.000 1.908 356 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 356 A C 2.299 179.915 177.584 0.053 0.000 1.181 356 A CA 1.905 53.974 52.037 0.053 0.000 0.627 356 A CB -0.772 18.398 19.000 0.283 0.000 0.818 356 A HN 0.481 nan 8.150 nan 0.000 0.445 357 K N -0.483 119.941 120.400 0.039 0.000 2.057 357 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 357 K C 2.248 178.837 176.600 -0.018 0.000 1.049 357 K CA 1.697 58.018 56.287 0.057 0.000 0.931 357 K CB -0.170 32.311 32.500 -0.032 0.000 0.714 357 K HN 0.557 nan 8.250 nan 0.000 0.440 358 K N 1.169 121.511 120.400 -0.098 0.000 2.002 358 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 358 K C 2.177 178.664 176.600 -0.189 0.000 1.048 358 K CA 1.385 57.593 56.287 -0.130 0.000 0.930 358 K CB 0.032 32.452 32.500 -0.134 0.000 0.714 358 K HN -0.008 nan 8.250 nan 0.000 0.438 359 E N -0.267 119.718 120.200 -0.358 0.000 2.072 359 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 359 E C 1.290 177.783 176.600 -0.178 0.000 0.985 359 E CA 1.550 57.734 56.400 -0.361 0.000 0.801 359 E CB -0.007 29.264 29.700 -0.716 0.000 0.750 359 E HN 0.625 nan 8.360 nan 0.000 0.452 360 G N 0.746 109.471 108.800 -0.124 0.000 2.234 360 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 360 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 360 G C 0.678 175.532 174.900 -0.077 0.000 0.987 360 G CA 0.542 45.599 45.100 -0.070 0.000 0.625 360 G HN 0.339 nan 8.290 nan 0.000 0.532 361 N N 0.770 119.423 118.700 -0.079 0.000 2.351 361 N HA 0.196 4.936 4.740 -0.001 0.000 0.254 361 N C -0.512 174.962 175.510 -0.060 0.000 1.241 361 N CA 0.313 53.326 53.050 -0.061 0.000 0.883 361 N CB 1.115 39.575 38.487 -0.044 0.000 1.202 361 N HN 0.298 nan 8.380 nan 0.000 0.512 362 T N 1.400 115.922 114.554 -0.053 0.000 2.807 362 T HA 0.332 4.681 4.350 -0.001 0.000 0.279 362 T C -0.456 174.238 174.700 -0.009 0.000 0.993 362 T CA -0.454 61.633 62.100 -0.020 0.000 0.970 362 T CB 2.010 70.923 68.868 0.075 0.000 0.950 362 T HN 0.006 nan 8.240 nan 0.000 0.441 363 L N 5.514 126.724 121.223 -0.021 0.000 2.264 363 L HA 0.655 4.995 4.340 -0.001 0.000 0.289 363 L C -0.929 175.961 176.870 0.033 0.000 1.044 363 L CA -0.246 54.591 54.840 -0.006 0.000 0.807 363 L CB 0.643 42.697 42.059 -0.008 0.000 1.192 363 L HN 0.410 nan 8.230 nan 0.000 0.425 364 V N 6.846 126.813 119.914 0.089 0.000 2.459 364 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 364 V C -0.044 176.075 176.094 0.042 0.000 1.029 364 V CA -0.411 61.940 62.300 0.085 0.000 0.874 364 V CB 1.534 33.446 31.823 0.148 0.000 0.985 364 V HN 0.639 nan 8.190 nan 0.000 0.438 365 I N 4.695 125.254 120.570 -0.018 0.000 2.466 365 I HA 0.596 4.766 4.170 -0.001 0.000 0.289 365 I C -0.800 175.247 176.117 -0.115 0.000 1.026 365 I CA -0.793 60.467 61.300 -0.066 0.000 1.078 365 I CB 2.211 40.162 38.000 -0.081 0.000 1.249 365 I HN 0.266 nan 8.210 nan 0.000 0.429 366 V N 4.615 124.449 119.914 -0.133 0.000 2.409 366 V HA 0.686 4.806 4.120 -0.001 0.000 0.290 366 V C -0.177 175.794 176.094 -0.206 0.000 1.017 366 V CA -0.201 62.002 62.300 -0.161 0.000 0.841 366 V CB 1.499 33.242 31.823 -0.134 0.000 1.003 366 V HN 0.899 nan 8.190 nan 0.000 0.426 367 T N 2.855 117.261 114.554 -0.246 0.000 2.645 367 T HA 0.870 5.219 4.350 -0.001 0.000 0.300 367 T C -1.301 173.264 174.700 -0.225 0.000 1.210 367 T CA 0.345 62.278 62.100 -0.278 0.000 1.034 367 T CB 2.020 70.626 68.868 -0.437 0.000 1.537 367 T HN 1.030 nan 8.240 nan 0.000 0.492 368 A N 0.441 123.167 122.820 -0.157 0.000 2.479 368 A HA 0.669 4.988 4.320 -0.001 0.000 0.296 368 A C 0.621 178.180 177.584 -0.042 0.000 1.121 368 A CA -0.036 51.917 52.037 -0.139 0.000 0.743 368 A CB 1.212 20.122 19.000 -0.151 0.000 1.323 368 A HN 0.876 nan 8.150 nan 0.000 0.415 369 D N -0.237 120.107 120.400 -0.093 0.000 2.149 369 D HA 0.051 4.691 4.640 -0.001 0.000 0.201 369 D C 0.494 176.659 176.300 -0.226 0.000 0.972 369 D CA 2.079 56.130 54.000 0.084 0.000 0.835 369 D CB -0.345 40.596 40.800 0.235 0.000 0.966 369 D HN 0.818 nan 8.370 nan 0.000 0.476 370 H N -2.593 116.265 119.070 -0.353 0.000 2.932 370 H HA 0.711 5.267 4.556 -0.001 0.000 0.307 370 H C -1.108 173.997 175.328 -0.371 0.000 1.391 370 H CA -0.829 54.751 56.048 -0.780 0.000 1.130 370 H CB 0.774 30.215 29.762 -0.534 0.000 1.836 370 H HN 0.097 nan 8.280 nan 0.000 0.522 371 A N 0.358 123.151 122.820 -0.044 0.000 2.259 371 A HA 0.496 4.816 4.320 -0.001 0.000 0.278 371 A C -0.427 177.265 177.584 0.181 0.000 1.107 371 A CA -0.061 52.044 52.037 0.114 0.000 0.828 371 A CB 0.274 19.392 19.000 0.196 0.000 1.111 371 A HN 0.770 nan 8.150 nan 0.000 0.498 372 H N -2.156 116.981 119.070 0.113 0.000 3.048 372 H HA 0.619 5.175 4.556 -0.001 0.000 0.296 372 H C 1.111 176.496 175.328 0.096 0.000 1.508 372 H CA 0.153 56.270 56.048 0.115 0.000 1.250 372 H CB 1.733 31.533 29.762 0.064 0.000 1.896 372 H HN 0.614 nan 8.280 nan 0.000 0.604 373 A N 0.397 123.549 122.820 0.553 0.000 1.872 373 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 373 A C 0.935 178.561 177.584 0.070 0.000 1.187 373 A CA 1.121 53.348 52.037 0.317 0.000 0.614 373 A CB -0.905 18.365 19.000 0.449 0.000 0.826 373 A HN 0.613 nan 8.150 nan 0.000 0.442 374 S N 0.228 115.886 115.700 -0.070 0.000 2.573 374 S HA 0.213 4.682 4.470 -0.001 0.000 0.297 374 S C -0.262 174.205 174.600 -0.222 0.000 1.280 374 S CA 0.069 58.027 58.200 -0.403 0.000 1.061 374 S CB 0.133 63.092 63.200 -0.402 0.000 0.812 374 S HN 0.529 nan 8.310 nan 0.000 0.500 375 Q N 1.776 121.419 119.800 -0.262 0.000 2.359 375 Q HA 0.494 4.834 4.340 -0.001 0.000 0.274 375 Q C -1.016 174.919 176.000 -0.109 0.000 1.074 375 Q CA -0.685 55.044 55.803 -0.123 0.000 0.810 375 Q CB 2.158 30.854 28.738 -0.070 0.000 1.342 375 Q HN 0.771 nan 8.270 nan 0.000 0.427 376 I N 2.827 123.365 120.570 -0.053 0.000 2.322 376 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 376 I C 0.145 176.253 176.117 -0.015 0.000 1.060 376 I CA -0.459 60.826 61.300 -0.024 0.000 1.309 376 I CB 0.331 38.331 38.000 -0.000 0.000 1.415 376 I HN 0.307 nan 8.210 nan 0.000 0.492 377 V N 2.995 122.901 119.914 -0.013 0.000 3.164 377 V HA 0.882 5.001 4.120 -0.001 0.000 0.313 377 V C 0.273 176.365 176.094 -0.003 0.000 1.188 377 V CA -1.150 61.145 62.300 -0.007 0.000 1.058 377 V CB 1.448 33.266 31.823 -0.009 0.000 1.110 377 V HN 0.683 nan 8.190 nan 0.000 0.453 378 A N 0.589 123.406 122.820 -0.005 0.000 2.425 378 A HA 0.586 4.906 4.320 -0.001 0.000 0.242 378 A C -1.387 176.191 177.584 -0.010 0.000 1.077 378 A CA -0.746 51.288 52.037 -0.007 0.000 0.781 378 A CB -0.331 18.663 19.000 -0.009 0.000 1.020 378 A HN 0.832 nan 8.150 nan 0.000 0.494 379 P HA -0.146 nan 4.420 nan 0.000 0.219 379 P C 0.348 177.632 177.300 -0.026 0.000 1.146 379 P CA 1.838 64.931 63.100 -0.011 0.000 0.808 379 P CB -0.048 31.648 31.700 -0.007 0.000 0.779 380 D N -3.136 117.244 120.400 -0.032 0.000 2.325 380 D HA -0.002 4.638 4.640 -0.001 0.000 0.225 380 D C -0.091 176.170 176.300 -0.065 0.000 1.096 380 D CA -0.116 53.855 54.000 -0.048 0.000 0.844 380 D CB -0.906 39.872 40.800 -0.037 0.000 0.925 380 D HN -0.108 nan 8.370 nan 0.000 0.513 381 T N 1.297 115.817 114.554 -0.057 0.000 2.928 381 T HA 0.047 4.397 4.350 -0.001 0.000 0.305 381 T C 0.192 174.825 174.700 -0.112 0.000 1.035 381 T CA -0.107 61.958 62.100 -0.059 0.000 1.145 381 T CB 0.782 69.631 68.868 -0.032 0.000 0.963 381 T HN 0.069 nan 8.240 nan 0.000 0.545 382 K N 2.598 122.929 120.400 -0.115 0.000 2.414 382 K HA 0.580 4.900 4.320 -0.001 0.000 0.251 382 K C -0.526 176.053 176.600 -0.035 0.000 1.037 382 K CA -0.467 55.701 56.287 -0.198 0.000 0.980 382 K CB 1.624 34.008 32.500 -0.194 0.000 1.280 382 K HN 0.631 nan 8.250 nan 0.000 0.451 383 A N 3.343 126.174 122.820 0.018 0.000 2.337 383 A HA 0.558 4.878 4.320 -0.001 0.000 0.331 383 A C -1.737 175.971 177.584 0.206 0.000 1.137 383 A CA -1.412 50.687 52.037 0.104 0.000 0.807 383 A CB 0.752 19.800 19.000 0.080 0.000 1.250 383 A HN 0.340 nan 8.150 nan 0.000 0.468 384 P HA 0.013 nan 4.420 nan 0.000 0.223 384 P C 0.956 178.446 177.300 0.317 0.000 1.151 384 P CA 1.504 64.778 63.100 0.290 0.000 0.787 384 P CB 0.204 32.009 31.700 0.174 0.000 0.788 385 G N -0.104 108.844 108.800 0.247 0.000 2.773 385 G HA2 0.535 4.494 3.960 -0.001 0.000 0.186 385 G HA3 0.535 4.494 3.960 -0.001 0.000 0.186 385 G C -0.770 174.284 174.900 0.258 0.000 1.411 385 G CA -0.653 44.586 45.100 0.230 0.000 1.054 385 G HN 0.034 nan 8.290 nan 0.000 0.579 386 L N 1.040 122.404 121.223 0.234 0.000 2.295 386 L HA 0.539 4.879 4.340 -0.001 0.000 0.285 386 L C 0.272 177.291 176.870 0.248 0.000 1.035 386 L CA -0.550 54.424 54.840 0.223 0.000 0.806 386 L CB 1.704 43.870 42.059 0.178 0.000 1.214 386 L HN 0.712 nan 8.230 nan 0.000 0.426 387 T N 0.225 114.889 114.554 0.184 0.000 2.883 387 T HA 0.632 4.982 4.350 -0.001 0.000 0.296 387 T C -0.947 173.831 174.700 0.130 0.000 1.117 387 T CA -0.869 61.326 62.100 0.157 0.000 1.006 387 T CB 2.578 71.499 68.868 0.089 0.000 1.191 387 T HN 0.604 nan 8.240 nan 0.000 0.508 388 Q N -0.007 119.864 119.800 0.118 0.000 2.386 388 Q HA 0.615 4.955 4.340 -0.001 0.000 0.274 388 Q C -1.913 174.134 176.000 0.078 0.000 1.011 388 Q CA -0.948 54.912 55.803 0.094 0.000 0.867 388 Q CB 2.115 30.919 28.738 0.110 0.000 1.409 388 Q HN 1.185 nan 8.270 nan 0.000 0.395 389 A N 3.426 126.283 122.820 0.062 0.000 2.303 389 A HA 0.806 5.126 4.320 -0.001 0.000 0.317 389 A C -1.255 176.377 177.584 0.080 0.000 1.149 389 A CA -0.431 51.641 52.037 0.059 0.000 0.822 389 A CB 0.620 19.644 19.000 0.040 0.000 1.131 389 A HN 0.623 nan 8.150 nan 0.000 0.493 390 L N 1.503 122.789 121.223 0.105 0.000 2.401 390 L HA 0.349 4.688 4.340 -0.001 0.000 0.266 390 L C -0.310 176.653 176.870 0.155 0.000 0.991 390 L CA -0.402 54.538 54.840 0.166 0.000 0.818 390 L CB 2.261 44.468 42.059 0.247 0.000 1.321 390 L HN 0.782 nan 8.230 nan 0.000 0.413 391 N N 0.964 119.749 118.700 0.142 0.000 2.415 391 N HA 0.277 5.017 4.740 -0.001 0.000 0.246 391 N C -0.136 175.329 175.510 -0.075 0.000 1.078 391 N CA -0.361 52.711 53.050 0.038 0.000 0.942 391 N CB 0.893 39.385 38.487 0.008 0.000 1.140 391 N HN 0.683 nan 8.380 nan 0.000 0.501 392 T N -1.110 113.370 114.554 -0.123 0.000 2.770 392 T HA 0.126 4.476 4.350 -0.001 0.000 0.281 392 T C 1.291 175.794 174.700 -0.329 0.000 0.981 392 T CA -0.622 61.280 62.100 -0.330 0.000 0.955 392 T CB 1.254 70.044 68.868 -0.131 0.000 1.060 392 T HN 0.258 nan 8.240 nan 0.000 0.531 393 K N 0.037 120.224 120.400 -0.356 0.000 2.209 393 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 393 K C 1.216 177.736 176.600 -0.134 0.000 1.048 393 K CA 1.372 57.525 56.287 -0.223 0.000 0.940 393 K CB -0.456 31.939 32.500 -0.176 0.000 0.729 393 K HN 0.582 nan 8.250 nan 0.000 0.451 394 D N -0.345 119.987 120.400 -0.112 0.000 2.348 394 D HA -0.050 4.590 4.640 -0.001 0.000 0.216 394 D C 0.919 177.180 176.300 -0.064 0.000 0.970 394 D CA 1.084 55.040 54.000 -0.073 0.000 0.889 394 D CB 0.120 40.887 40.800 -0.055 0.000 0.912 394 D HN 0.470 nan 8.370 nan 0.000 0.524 395 G N 0.521 109.275 108.800 -0.077 0.000 2.160 395 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.244 395 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.244 395 G C 0.220 175.096 174.900 -0.041 0.000 1.022 395 G CA 0.300 45.365 45.100 -0.058 0.000 0.741 395 G HN 0.644 nan 8.290 nan 0.000 0.508 396 A N -1.329 121.467 122.820 -0.040 0.000 2.430 396 A HA 0.924 5.243 4.320 -0.001 0.000 0.300 396 A C -0.133 177.446 177.584 -0.009 0.000 1.124 396 A CA -0.343 51.681 52.037 -0.022 0.000 0.766 396 A CB 2.072 21.060 19.000 -0.019 0.000 1.328 396 A HN 1.163 nan 8.150 nan 0.000 0.424 397 V N 1.608 121.523 119.914 0.003 0.000 2.481 397 V HA 0.529 4.649 4.120 -0.001 0.000 0.286 397 V C 0.072 176.184 176.094 0.029 0.000 1.042 397 V CA -0.156 62.156 62.300 0.021 0.000 0.928 397 V CB 1.345 33.178 31.823 0.017 0.000 0.986 397 V HN 0.901 nan 8.190 nan 0.000 0.462 398 M N 5.387 125.020 119.600 0.055 0.000 2.393 398 M HA 0.671 5.151 4.480 -0.001 0.000 0.316 398 M C -1.719 174.617 176.300 0.061 0.000 1.087 398 M CA -0.439 54.896 55.300 0.058 0.000 0.937 398 M CB 1.917 34.569 32.600 0.087 0.000 1.668 398 M HN 0.414 nan 8.290 nan 0.000 0.438 399 V N 5.686 125.624 119.914 0.039 0.000 2.581 399 V HA 0.554 4.674 4.120 -0.001 0.000 0.303 399 V C -0.320 175.786 176.094 0.021 0.000 1.041 399 V CA -0.558 61.763 62.300 0.035 0.000 0.907 399 V CB 1.978 33.812 31.823 0.019 0.000 0.994 399 V HN 0.953 nan 8.190 nan 0.000 0.442 400 M N 2.949 122.565 119.600 0.027 0.000 2.528 400 M HA 0.553 5.033 4.480 -0.001 0.000 0.321 400 M C -0.458 175.811 176.300 -0.051 0.000 1.153 400 M CA -0.231 55.045 55.300 -0.040 0.000 0.951 400 M CB 2.258 34.843 32.600 -0.026 0.000 1.705 400 M HN 0.647 nan 8.290 nan 0.000 0.451 401 S N 1.663 117.249 115.700 -0.191 0.000 2.538 401 S HA 0.675 5.145 4.470 -0.001 0.000 0.288 401 S C -1.936 172.478 174.600 -0.309 0.000 1.108 401 S CA -0.493 57.642 58.200 -0.109 0.000 0.971 401 S CB 0.795 63.973 63.200 -0.037 0.000 1.041 401 S HN 0.536 nan 8.310 nan 0.000 0.483 402 Y N 2.290 122.630 120.300 0.067 0.000 2.526 402 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 402 Y C 0.927 176.879 175.900 0.088 0.000 0.995 402 Y CA -0.777 57.369 58.100 0.077 0.000 1.304 402 Y CB 1.755 40.258 38.460 0.071 0.000 1.096 402 Y HN 0.820 nan 8.280 nan 0.000 0.499 403 G N 1.555 110.464 108.800 0.182 0.000 4.543 403 G HA2 0.012 3.971 3.960 -0.001 0.000 0.286 403 G HA3 0.012 3.971 3.960 -0.001 0.000 0.286 403 G C 0.220 175.196 174.900 0.127 0.000 1.112 403 G CA -0.430 44.760 45.100 0.149 0.000 0.870 403 G HN 0.560 nan 8.290 nan 0.000 0.540 404 N N -0.937 117.849 118.700 0.143 0.000 2.171 404 N HA 0.179 4.919 4.740 -0.001 0.000 0.212 404 N C -0.050 175.524 175.510 0.107 0.000 1.184 404 N CA -0.276 52.845 53.050 0.118 0.000 0.888 404 N CB 1.005 39.565 38.487 0.121 0.000 1.038 404 N HN 0.038 nan 8.380 nan 0.000 0.517 405 S N -0.663 115.105 115.700 0.113 0.000 2.543 405 S HA 0.313 4.782 4.470 -0.001 0.000 0.271 405 S C -0.379 174.266 174.600 0.076 0.000 1.148 405 S CA -0.532 57.722 58.200 0.089 0.000 0.914 405 S CB 1.361 64.619 63.200 0.097 0.000 1.096 405 S HN 0.157 nan 8.310 nan 0.000 0.471 406 E N 1.299 121.529 120.200 0.051 0.000 2.447 406 E HA 0.073 4.423 4.350 -0.001 0.000 0.195 406 E C 0.198 176.813 176.600 0.024 0.000 1.028 406 E CA 0.153 56.573 56.400 0.033 0.000 0.876 406 E CB 0.269 29.980 29.700 0.018 0.000 0.885 406 E HN 0.582 nan 8.360 nan 0.000 0.500 407 E N 0.861 121.078 120.200 0.029 0.000 2.397 407 E HA -0.036 4.313 4.350 -0.001 0.000 0.254 407 E C 0.315 176.931 176.600 0.026 0.000 1.231 407 E CA 0.199 56.612 56.400 0.021 0.000 0.954 407 E CB 0.334 30.046 29.700 0.019 0.000 1.024 407 E HN 0.075 nan 8.360 nan 0.000 0.481 408 D N -0.435 119.973 120.400 0.015 0.000 2.312 408 D HA -0.046 4.594 4.640 -0.001 0.000 0.211 408 D C 0.355 176.672 176.300 0.029 0.000 0.964 408 D CA 0.835 54.843 54.000 0.013 0.000 0.877 408 D CB 0.210 41.009 40.800 -0.002 0.000 0.924 408 D HN 0.042 nan 8.370 nan 0.000 0.515 409 S N 0.139 115.869 115.700 0.050 0.000 2.519 409 S HA 0.201 4.670 4.470 -0.001 0.000 0.309 409 S C -0.681 174.035 174.600 0.194 0.000 1.100 409 S CA -0.958 57.310 58.200 0.112 0.000 1.059 409 S CB 0.789 64.011 63.200 0.036 0.000 1.008 409 S HN -0.153 nan 8.310 nan 0.000 0.478 410 Q N 2.634 122.591 119.800 0.262 0.000 2.417 410 Q HA 0.315 4.655 4.340 -0.001 0.000 0.241 410 Q C 0.134 176.353 176.000 0.365 0.000 1.008 410 Q CA 0.039 56.011 55.803 0.282 0.000 0.901 410 Q CB 0.496 29.412 28.738 0.296 0.000 1.259 410 Q HN 0.665 nan 8.270 nan 0.000 0.489 411 E N 0.739 121.086 120.200 0.245 0.000 2.250 411 E HA 0.227 4.577 4.350 -0.001 0.000 0.269 411 E C -0.379 176.229 176.600 0.012 0.000 1.018 411 E CA -0.482 55.993 56.400 0.126 0.000 0.873 411 E CB 0.790 30.540 29.700 0.083 0.000 1.134 411 E HN 0.471 nan 8.360 nan 0.000 0.403 412 H N 0.100 119.016 119.070 -0.256 0.000 2.690 412 H HA 0.162 4.718 4.556 -0.001 0.000 0.365 412 H C 0.333 175.599 175.328 -0.104 0.000 1.142 412 H CA -0.130 55.672 56.048 -0.410 0.000 1.417 412 H CB 0.930 30.413 29.762 -0.466 0.000 1.446 412 H HN 0.419 nan 8.280 nan 0.000 0.599 413 T N -1.097 113.526 114.554 0.115 0.000 2.930 413 T HA 0.361 4.711 4.350 -0.001 0.000 0.290 413 T C 1.141 175.984 174.700 0.238 0.000 1.052 413 T CA -0.602 61.592 62.100 0.157 0.000 1.017 413 T CB 1.721 70.675 68.868 0.144 0.000 1.137 413 T HN 0.618 nan 8.240 nan 0.000 0.511 414 G N 0.153 109.092 108.800 0.232 0.000 2.939 414 G HA2 0.197 4.157 3.960 -0.001 0.000 0.210 414 G HA3 0.197 4.157 3.960 -0.001 0.000 0.210 414 G C 0.630 175.662 174.900 0.220 0.000 1.160 414 G CA -0.016 45.250 45.100 0.277 0.000 0.770 414 G HN 0.874 nan 8.290 nan 0.000 0.543 415 S N 0.878 116.701 115.700 0.206 0.000 2.558 415 S HA 0.130 4.599 4.470 -0.001 0.000 0.288 415 S C 0.987 175.718 174.600 0.218 0.000 1.318 415 S CA -0.428 57.868 58.200 0.160 0.000 1.056 415 S CB 0.278 63.571 63.200 0.156 0.000 0.853 415 S HN 0.624 nan 8.310 nan 0.000 0.505 416 Q N 2.858 122.732 119.800 0.122 0.000 2.428 416 Q HA 0.355 4.695 4.340 -0.001 0.000 0.276 416 Q C -0.369 175.778 176.000 0.245 0.000 1.059 416 Q CA -0.195 55.708 55.803 0.167 0.000 0.923 416 Q CB 0.072 28.883 28.738 0.122 0.000 1.283 416 Q HN 0.564 nan 8.270 nan 0.000 0.447 417 L N -2.144 119.262 121.223 0.305 0.000 2.502 417 L HA 0.594 4.934 4.340 -0.001 0.000 0.253 417 L C -0.511 176.433 176.870 0.123 0.000 1.070 417 L CA -1.444 53.522 54.840 0.209 0.000 0.871 417 L CB 1.461 43.644 42.059 0.207 0.000 1.487 417 L HN 0.726 nan 8.230 nan 0.000 0.408 418 R N 0.834 121.354 120.500 0.034 0.000 2.522 418 R HA 0.497 4.837 4.340 -0.001 0.000 0.284 418 R C -1.048 175.146 176.300 -0.177 0.000 1.032 418 R CA 0.069 56.143 56.100 -0.043 0.000 1.049 418 R CB 0.244 30.527 30.300 -0.028 0.000 0.956 418 R HN 0.824 nan 8.270 nan 0.000 0.422 419 I N 3.613 124.045 120.570 -0.229 0.000 2.436 419 I HA 0.552 4.722 4.170 -0.001 0.000 0.289 419 I C -1.295 174.722 176.117 -0.167 0.000 1.010 419 I CA -0.406 60.700 61.300 -0.323 0.000 1.098 419 I CB 1.730 39.391 38.000 -0.565 0.000 1.266 419 I HN 0.835 nan 8.210 nan 0.000 0.434 420 A N 5.722 128.459 122.820 -0.139 0.000 2.475 420 A HA 1.000 5.320 4.320 -0.001 0.000 0.301 420 A C -1.351 176.208 177.584 -0.042 0.000 1.059 420 A CA -0.200 51.800 52.037 -0.063 0.000 0.710 420 A CB 1.825 20.798 19.000 -0.045 0.000 1.288 420 A HN 1.028 nan 8.150 nan 0.000 0.408 421 A N 0.119 122.944 122.820 0.008 0.000 2.602 421 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 421 A C -1.828 175.828 177.584 0.120 0.000 1.114 421 A CA -0.411 51.650 52.037 0.040 0.000 0.683 421 A CB 1.140 20.145 19.000 0.009 0.000 1.281 421 A HN 2.080 nan 8.150 nan 0.000 0.416 422 Y N -0.104 120.188 120.300 -0.014 0.000 2.479 422 Y HA 0.595 5.145 4.550 -0.001 0.000 0.338 422 Y C 0.110 176.009 175.900 -0.003 0.000 1.055 422 Y CA 0.548 58.644 58.100 -0.006 0.000 1.023 422 Y CB 1.569 40.027 38.460 -0.004 0.000 1.287 422 Y HN 2.435 nan 8.280 nan 0.000 0.447 423 G N 4.333 112.662 108.800 -0.784 0.000 2.373 423 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.634 423 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.634 423 G C -3.288 171.448 174.900 -0.273 0.000 1.267 423 G CA -0.959 43.786 45.100 -0.591 0.000 1.008 423 G HN 0.523 nan 8.290 nan 0.000 0.497 424 P HA 0.267 nan 4.420 nan 0.000 0.267 424 P C 0.349 177.697 177.300 0.081 0.000 1.205 424 P CA 0.883 63.952 63.100 -0.053 0.000 0.765 424 P CB 0.024 31.744 31.700 0.033 0.000 0.828 425 H N 0.757 119.783 119.070 -0.072 0.000 3.428 425 H HA -0.206 4.349 4.556 -0.000 0.000 0.204 425 H C 1.284 176.588 175.328 -0.039 0.000 1.078 425 H CA 0.898 56.919 56.048 -0.045 0.000 1.183 425 H CB -1.764 27.978 29.762 -0.033 0.000 1.132 425 H HN 0.572 nan 8.280 nan 0.000 0.323 426 A N 1.033 123.852 122.820 -0.002 0.000 2.024 426 A HA 0.079 4.399 4.320 -0.001 0.000 0.220 426 A C 2.539 180.124 177.584 0.001 0.000 1.164 426 A CA 1.888 53.921 52.037 -0.006 0.000 0.643 426 A CB -0.551 18.423 19.000 -0.043 0.000 0.806 426 A HN 0.582 nan 8.150 nan 0.000 0.451 427 A N 0.508 123.317 122.820 -0.018 0.000 2.076 427 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 427 A C 1.671 179.267 177.584 0.020 0.000 1.160 427 A CA 1.527 53.559 52.037 -0.008 0.000 0.653 427 A CB -0.596 18.387 19.000 -0.028 0.000 0.801 427 A HN 0.587 nan 8.150 nan 0.000 0.455 428 N N 0.046 118.771 118.700 0.043 0.000 2.573 428 N HA -0.085 4.655 4.740 -0.001 0.000 0.187 428 N C 1.385 176.934 175.510 0.066 0.000 1.107 428 N CA 1.454 54.544 53.050 0.066 0.000 0.918 428 N CB 0.090 38.636 38.487 0.099 0.000 0.966 428 N HN 0.612 nan 8.380 nan 0.000 0.448 429 V N -2.633 117.307 119.914 0.043 0.000 3.621 429 V HA 0.227 4.347 4.120 -0.001 0.000 0.285 429 V C 0.697 176.806 176.094 0.025 0.000 1.346 429 V CA -0.158 62.160 62.300 0.030 0.000 1.104 429 V CB -0.161 31.655 31.823 -0.012 0.000 0.913 429 V HN -0.236 nan 8.190 nan 0.000 0.432 430 V N 2.371 122.302 119.914 0.029 0.000 2.834 430 V HA 0.778 4.898 4.120 -0.001 0.000 0.301 430 V C 1.296 177.414 176.094 0.040 0.000 1.066 430 V CA 0.774 63.090 62.300 0.028 0.000 1.052 430 V CB 0.036 31.871 31.823 0.021 0.000 1.021 430 V HN 1.049 nan 8.190 nan 0.000 0.480 431 G N 2.765 111.589 108.800 0.040 0.000 2.632 431 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.224 431 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.224 431 G C -0.885 174.055 174.900 0.066 0.000 1.341 431 G CA -0.000 45.128 45.100 0.047 0.000 0.880 431 G HN 1.134 nan 8.290 nan 0.000 0.566 432 L N 1.584 122.850 121.223 0.072 0.000 2.292 432 L HA 0.768 5.107 4.340 -0.001 0.000 0.284 432 L C 1.084 178.021 176.870 0.112 0.000 1.065 432 L CA 1.080 55.978 54.840 0.095 0.000 0.806 432 L CB 1.245 43.353 42.059 0.082 0.000 1.175 432 L HN 1.536 nan 8.230 nan 0.000 0.431 433 T N 0.228 114.877 114.554 0.159 0.000 2.716 433 T HA 0.575 4.925 4.350 -0.001 0.000 0.286 433 T C -1.020 173.791 174.700 0.186 0.000 1.052 433 T CA -0.831 61.370 62.100 0.169 0.000 1.024 433 T CB 1.323 70.307 68.868 0.194 0.000 1.349 433 T HN 0.568 nan 8.240 nan 0.000 0.525 434 D N -1.121 119.366 120.400 0.146 0.000 2.269 434 D HA 0.310 4.949 4.640 -0.001 0.000 0.244 434 D C 1.137 177.442 176.300 0.008 0.000 0.992 434 D CA -0.653 53.373 54.000 0.043 0.000 0.894 434 D CB 2.153 42.960 40.800 0.013 0.000 1.248 434 D HN 0.668 nan 8.370 nan 0.000 0.468 435 Q N 0.578 120.216 119.800 -0.271 0.000 2.181 435 Q HA -0.176 4.164 4.340 -0.001 0.000 0.205 435 Q C 1.459 177.513 176.000 0.090 0.000 0.980 435 Q CA 2.049 57.690 55.803 -0.271 0.000 0.862 435 Q CB -0.008 28.495 28.738 -0.392 0.000 0.905 435 Q HN 0.726 nan 8.270 nan 0.000 0.429 436 T N -2.347 112.240 114.554 0.055 0.000 2.995 436 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 436 T C 1.244 176.155 174.700 0.351 0.000 1.091 436 T CA 1.063 63.269 62.100 0.176 0.000 1.128 436 T CB -0.150 68.779 68.868 0.101 0.000 0.891 436 T HN 0.218 nan 8.240 nan 0.000 0.492 437 D N 0.895 121.461 120.400 0.275 0.000 2.263 437 D HA -0.022 4.618 4.640 -0.001 0.000 0.208 437 D C 1.878 178.380 176.300 0.337 0.000 0.971 437 D CA 0.518 54.702 54.000 0.306 0.000 0.867 437 D CB -0.110 40.813 40.800 0.205 0.000 0.929 437 D HN 0.301 nan 8.370 nan 0.000 0.492 438 L N 0.265 121.689 121.223 0.335 0.000 2.141 438 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 438 L C 1.960 178.985 176.870 0.259 0.000 1.094 438 L CA 1.196 56.211 54.840 0.290 0.000 0.763 438 L CB -0.782 41.483 42.059 0.342 0.000 0.908 438 L HN -0.079 nan 8.230 nan 0.000 0.437 439 F N -0.700 119.341 119.950 0.152 0.000 2.102 439 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 439 F C 2.071 177.800 175.800 -0.118 0.000 1.105 439 F CA 1.760 59.747 58.000 -0.023 0.000 1.239 439 F CB -0.607 38.282 39.000 -0.185 0.000 0.991 439 F HN 0.150 nan 8.300 nan 0.000 0.474 440 Y N 0.201 120.557 120.300 0.094 0.000 2.274 440 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 440 Y C 2.679 178.528 175.900 -0.084 0.000 1.145 440 Y CA 1.777 59.862 58.100 -0.025 0.000 1.203 440 Y CB -1.340 37.190 38.460 0.116 0.000 0.984 440 Y HN 0.018 nan 8.280 nan 0.000 0.533 441 T N -0.020 114.598 114.554 0.108 0.000 2.777 441 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 441 T C 1.930 176.590 174.700 -0.067 0.000 1.040 441 T CA 1.488 63.614 62.100 0.043 0.000 1.141 441 T CB -0.276 68.648 68.868 0.094 0.000 0.868 441 T HN 0.292 nan 8.240 nan 0.000 0.444 442 M N 0.549 120.089 119.600 -0.100 0.000 2.132 442 M HA -0.042 4.438 4.480 -0.001 0.000 0.263 442 M C 2.450 178.602 176.300 -0.247 0.000 1.065 442 M CA 1.416 56.635 55.300 -0.136 0.000 1.122 442 M CB -0.327 32.225 32.600 -0.081 0.000 1.365 442 M HN 0.107 nan 8.290 nan 0.000 0.411 443 K N 0.672 120.832 120.400 -0.401 0.000 2.009 443 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 443 K C 1.944 178.394 176.600 -0.250 0.000 1.049 443 K CA 1.668 57.705 56.287 -0.417 0.000 0.929 443 K CB -0.095 32.043 32.500 -0.602 0.000 0.714 443 K HN 0.279 nan 8.250 nan 0.000 0.440 444 A N 0.743 123.440 122.820 -0.204 0.000 1.969 444 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 444 A C 2.229 179.613 177.584 -0.333 0.000 1.169 444 A CA 1.597 53.527 52.037 -0.178 0.000 0.635 444 A CB -0.564 18.386 19.000 -0.084 0.000 0.810 444 A HN 0.473 nan 8.150 nan 0.000 0.445 445 A N -0.082 122.477 122.820 -0.434 0.000 1.902 445 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 445 A C 1.988 179.382 177.584 -0.317 0.000 1.181 445 A CA 1.489 53.162 52.037 -0.606 0.000 0.623 445 A CB -0.537 18.197 19.000 -0.443 0.000 0.818 445 A HN 0.467 nan 8.150 nan 0.000 0.443 446 L N -1.073 120.028 121.223 -0.202 0.000 2.554 446 L HA 0.170 4.510 4.340 -0.001 0.000 0.226 446 L C 1.541 178.349 176.870 -0.104 0.000 1.137 446 L CA 0.460 55.225 54.840 -0.125 0.000 0.863 446 L CB -0.337 41.665 42.059 -0.096 0.000 0.985 446 L HN 0.598 nan 8.230 nan 0.000 0.451 447 G N 0.969 109.694 108.800 -0.125 0.000 2.198 447 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 447 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 447 G C 0.070 174.931 174.900 -0.065 0.000 1.042 447 G CA -0.207 44.846 45.100 -0.079 0.000 0.791 447 G HN 0.231 nan 8.290 nan 0.000 0.502 448 L N 0.339 121.508 121.223 -0.089 0.000 2.371 448 L HA 0.434 4.774 4.340 -0.001 0.000 0.272 448 L C 1.392 178.234 176.870 -0.047 0.000 1.124 448 L CA -0.674 54.122 54.840 -0.073 0.000 0.816 448 L CB 0.746 42.741 42.059 -0.107 0.000 1.129 448 L HN 0.411 nan 8.230 nan 0.000 0.448 449 K N 0.000 120.388 120.400 -0.020 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.289 56.287 0.004 0.000 0.838 449 K CB 0.000 32.506 32.500 0.010 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543