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 1ew9_1_B 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 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 P HA 0.031 nan 4.420 nan 0.000 0.237 2 P C 1.149 178.463 177.300 0.024 0.000 1.178 2 P CA 0.593 63.704 63.100 0.019 0.000 0.766 2 P CB 0.473 32.178 31.700 0.008 0.000 0.876 3 E N 0.711 120.918 120.200 0.011 0.000 2.045 3 E HA -0.112 4.236 4.350 -0.003 0.000 0.212 3 E C 1.001 177.607 176.600 0.009 0.000 1.039 3 E CA 1.215 57.613 56.400 -0.003 0.000 0.860 3 E CB -0.545 29.140 29.700 -0.024 0.000 0.776 3 E HN 0.326 nan 8.360 nan 0.000 0.467 4 M N 1.810 121.430 119.600 0.033 0.000 2.101 4 M HA 0.255 4.733 4.480 -0.003 0.000 0.340 4 M C -2.254 174.222 176.300 0.294 0.000 1.057 4 M CA -1.935 53.398 55.300 0.056 0.000 0.984 4 M CB 1.802 34.283 32.600 -0.199 0.000 1.560 4 M HN -0.149 nan 8.290 nan 0.000 0.435 5 P HA 0.171 nan 4.420 nan 0.000 0.272 5 P C -0.872 176.603 177.300 0.293 0.000 1.223 5 P CA -0.360 62.854 63.100 0.190 0.000 0.784 5 P CB 0.648 32.408 31.700 0.101 0.000 0.923 6 V N 0.774 120.743 119.914 0.092 0.000 2.769 6 V HA 0.440 4.558 4.120 -0.003 0.000 0.312 6 V C -0.215 175.910 176.094 0.051 0.000 1.061 6 V CA -1.282 61.019 62.300 0.001 0.000 0.931 6 V CB 1.482 33.167 31.823 -0.230 0.000 1.010 6 V HN 0.275 nan 8.190 nan 0.000 0.433 7 L N 3.614 124.891 121.223 0.091 0.000 2.562 7 L HA 0.217 4.556 4.340 -0.003 0.000 0.271 7 L C 1.460 178.415 176.870 0.141 0.000 1.167 7 L CA 0.216 55.114 54.840 0.097 0.000 0.917 7 L CB 0.127 42.275 42.059 0.149 0.000 1.187 7 L HN 0.818 nan 8.230 nan 0.000 0.482 8 E N 2.217 122.437 120.200 0.035 0.000 2.190 8 E HA -0.000 4.348 4.350 -0.003 0.000 0.191 8 E C 0.413 176.980 176.600 -0.055 0.000 0.978 8 E CA 0.577 57.017 56.400 0.065 0.000 0.839 8 E CB 0.372 30.087 29.700 0.024 0.000 0.787 8 E HN 0.586 nan 8.360 nan 0.000 0.473 9 N N 0.520 119.015 118.700 -0.341 0.000 2.607 9 N HA 0.110 4.848 4.740 -0.003 0.000 0.271 9 N C -0.546 174.492 175.510 -0.785 0.000 1.142 9 N CA -0.104 52.560 53.050 -0.642 0.000 0.810 9 N CB 0.827 39.134 38.487 -0.300 0.000 1.306 9 N HN -0.126 nan 8.380 nan 0.000 0.536 10 R N 1.314 120.898 120.500 -1.527 0.000 2.791 10 R HA 0.292 4.630 4.340 -0.003 0.000 0.357 10 R C -0.135 175.901 176.300 -0.438 0.000 1.173 10 R CA -0.227 55.449 56.100 -0.707 0.000 1.060 10 R CB 0.777 30.860 30.300 -0.362 0.000 1.406 10 R HN 0.396 nan 8.270 nan 0.000 0.580 11 A N 0.665 123.235 122.820 -0.417 0.000 2.279 11 A HA 0.668 4.986 4.320 -0.003 0.000 0.303 11 A C 0.200 177.721 177.584 -0.106 0.000 1.108 11 A CA -0.455 51.499 52.037 -0.139 0.000 0.830 11 A CB 0.616 19.570 19.000 -0.077 0.000 1.106 11 A HN 0.364 nan 8.150 nan 0.000 0.493 12 A N 0.943 123.729 122.820 -0.057 0.000 2.580 12 A HA 0.182 4.501 4.320 -0.003 0.000 0.244 12 A C 1.053 178.606 177.584 -0.052 0.000 1.045 12 A CA 0.065 52.074 52.037 -0.046 0.000 0.761 12 A CB 0.023 19.005 19.000 -0.031 0.000 0.962 12 A HN 0.799 nan 8.150 nan 0.000 0.512 13 Q N 1.747 121.516 119.800 -0.051 0.000 2.226 13 Q HA 0.002 4.340 4.340 -0.003 0.000 0.204 13 Q C 1.158 177.136 176.000 -0.037 0.000 0.975 13 Q CA 1.591 57.364 55.803 -0.049 0.000 0.866 13 Q CB -0.114 28.594 28.738 -0.049 0.000 0.915 13 Q HN 1.008 nan 8.270 nan 0.000 0.440 14 G N -0.244 108.538 108.800 -0.031 0.000 2.929 14 G HA2 0.008 3.966 3.960 -0.003 0.000 0.123 14 G HA3 0.008 3.966 3.960 -0.003 0.000 0.123 14 G C -1.537 173.349 174.900 -0.022 0.000 1.212 14 G CA -0.383 44.702 45.100 -0.025 0.000 1.238 14 G HN 0.069 nan 8.290 nan 0.000 0.617 15 D N 1.651 122.040 120.400 -0.019 0.000 2.338 15 D HA 0.168 4.806 4.640 -0.003 0.000 0.255 15 D C 2.015 178.305 176.300 -0.017 0.000 1.237 15 D CA -0.415 53.575 54.000 -0.017 0.000 0.883 15 D CB 0.714 41.505 40.800 -0.015 0.000 1.087 15 D HN 0.453 nan 8.370 nan 0.000 0.485 16 I N 1.493 122.053 120.570 -0.017 0.000 2.700 16 I HA -0.165 4.003 4.170 -0.003 0.000 0.261 16 I C 1.425 177.533 176.117 -0.014 0.000 1.219 16 I CA 1.262 62.552 61.300 -0.016 0.000 1.463 16 I CB -0.508 37.482 38.000 -0.017 0.000 1.092 16 I HN 0.303 nan 8.210 nan 0.000 0.452 17 T N -1.266 113.281 114.554 -0.013 0.000 3.100 17 T HA 0.508 4.857 4.350 -0.003 0.000 0.253 17 T C 0.815 175.508 174.700 -0.011 0.000 1.118 17 T CA 0.151 62.244 62.100 -0.011 0.000 1.058 17 T CB -0.181 68.681 68.868 -0.011 0.000 0.953 17 T HN 0.427 nan 8.240 nan 0.000 0.515 18 A N 2.143 124.956 122.820 -0.012 0.000 2.294 18 A HA 0.719 5.038 4.320 -0.003 0.000 0.330 18 A C -2.681 174.897 177.584 -0.011 0.000 1.133 18 A CA -2.189 49.841 52.037 -0.011 0.000 0.836 18 A CB 0.281 19.273 19.000 -0.012 0.000 1.190 18 A HN 0.172 nan 8.150 nan 0.000 0.492 19 P HA 0.231 nan 4.420 nan 0.000 0.261 19 P C 1.028 178.321 177.300 -0.012 0.000 1.183 19 P CA 1.982 65.076 63.100 -0.010 0.000 0.761 19 P CB 0.499 32.193 31.700 -0.009 0.000 0.785 20 G N 3.131 111.923 108.800 -0.013 0.000 2.220 20 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.269 20 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.269 20 G C 1.276 176.166 174.900 -0.018 0.000 0.977 20 G CA 0.393 45.484 45.100 -0.015 0.000 0.634 20 G HN 0.751 nan 8.290 nan 0.000 0.539 21 G N 0.125 108.914 108.800 -0.017 0.000 2.559 21 G HA2 0.326 4.284 3.960 -0.003 0.000 0.216 21 G HA3 0.326 4.284 3.960 -0.003 0.000 0.216 21 G C 1.500 176.386 174.900 -0.022 0.000 1.126 21 G CA 1.868 46.956 45.100 -0.020 0.000 0.778 21 G HN 1.596 nan 8.290 nan 0.000 0.543 22 A N -0.075 122.733 122.820 -0.020 0.000 2.348 22 A HA 0.417 4.736 4.320 -0.003 0.000 0.224 22 A C 1.269 178.838 177.584 -0.024 0.000 1.227 22 A CA -0.481 51.544 52.037 -0.021 0.000 0.885 22 A CB 0.093 19.083 19.000 -0.015 0.000 0.933 22 A HN 0.301 nan 8.150 nan 0.000 0.506 23 R N -0.044 120.441 120.500 -0.025 0.000 2.698 23 R HA 0.187 4.525 4.340 -0.003 0.000 0.266 23 R C 0.637 176.911 176.300 -0.043 0.000 1.026 23 R CA 0.217 56.299 56.100 -0.029 0.000 1.102 23 R CB 0.373 30.656 30.300 -0.029 0.000 0.978 23 R HN 0.363 nan 8.270 nan 0.000 0.436 24 R N 1.449 121.921 120.500 -0.046 0.000 2.254 24 R HA 0.197 4.536 4.340 -0.003 0.000 0.193 24 R C 0.175 176.424 176.300 -0.085 0.000 0.929 24 R CA 0.163 56.219 56.100 -0.073 0.000 1.038 24 R CB 0.332 30.596 30.300 -0.059 0.000 1.009 24 R HN 0.368 nan 8.270 nan 0.000 0.512 25 L N 0.856 122.045 121.223 -0.057 0.000 2.325 25 L HA 0.228 4.566 4.340 -0.003 0.000 0.279 25 L C 1.424 178.265 176.870 -0.048 0.000 1.054 25 L CA -0.243 54.566 54.840 -0.052 0.000 0.804 25 L CB 1.786 43.825 42.059 -0.032 0.000 1.200 25 L HN 0.103 nan 8.230 nan 0.000 0.436 26 T N -2.181 112.344 114.554 -0.049 0.000 3.014 26 T HA 0.400 4.748 4.350 -0.003 0.000 0.250 26 T C 0.547 175.229 174.700 -0.030 0.000 1.060 26 T CA 0.284 62.360 62.100 -0.041 0.000 1.040 26 T CB 0.576 69.417 68.868 -0.046 0.000 0.971 26 T HN 0.772 nan 8.240 nan 0.000 0.497 27 G N 0.216 109.000 108.800 -0.026 0.000 2.430 27 G HA2 0.404 4.363 3.960 -0.003 0.000 0.300 27 G HA3 0.404 4.363 3.960 -0.003 0.000 0.300 27 G C -2.053 172.838 174.900 -0.016 0.000 1.330 27 G CA -0.811 44.277 45.100 -0.019 0.000 0.813 27 G HN 0.187 nan 8.290 nan 0.000 0.487 28 D N -0.463 119.930 120.400 -0.012 0.000 2.488 28 D HA 0.268 4.906 4.640 -0.003 0.000 0.238 28 D C 1.120 177.416 176.300 -0.007 0.000 1.138 28 D CA 0.400 54.395 54.000 -0.008 0.000 0.873 28 D CB 0.855 41.651 40.800 -0.007 0.000 1.183 28 D HN 0.205 nan 8.370 nan 0.000 0.458 29 Q N 1.836 121.633 119.800 -0.004 0.000 2.281 29 Q HA 0.017 4.355 4.340 -0.003 0.000 0.215 29 Q C 1.714 177.715 176.000 0.001 0.000 0.867 29 Q CA 0.204 56.006 55.803 -0.001 0.000 0.940 29 Q CB 0.341 29.079 28.738 0.001 0.000 1.111 29 Q HN 0.566 nan 8.270 nan 0.000 0.513 30 T N 1.602 116.156 114.554 -0.000 0.000 2.624 30 T HA -0.236 4.113 4.350 -0.003 0.000 0.268 30 T C 1.850 176.549 174.700 -0.001 0.000 1.041 30 T CA 1.981 64.081 62.100 -0.000 0.000 1.159 30 T CB -0.151 68.716 68.868 -0.001 0.000 0.863 30 T HN 0.425 nan 8.240 nan 0.000 0.434 31 A N 1.315 124.134 122.820 -0.002 0.000 1.902 31 A HA 0.187 4.505 4.320 -0.003 0.000 0.217 31 A C 2.663 180.246 177.584 -0.002 0.000 1.181 31 A CA 1.858 53.893 52.037 -0.003 0.000 0.623 31 A CB -1.108 17.890 19.000 -0.004 0.000 0.818 31 A HN 0.535 nan 8.150 nan 0.000 0.443 32 A N -0.530 122.291 122.820 0.002 0.000 1.972 32 A HA 0.005 4.323 4.320 -0.003 0.000 0.219 32 A C 2.151 179.740 177.584 0.009 0.000 1.169 32 A CA 1.332 53.374 52.037 0.008 0.000 0.635 32 A CB -0.465 18.543 19.000 0.012 0.000 0.810 32 A HN 0.459 nan 8.150 nan 0.000 0.446 33 L N -1.029 120.198 121.223 0.006 0.000 2.027 33 L HA -0.163 4.175 4.340 -0.003 0.000 0.206 33 L C 2.857 179.723 176.870 -0.007 0.000 1.074 33 L CA 1.521 56.364 54.840 0.004 0.000 0.745 33 L CB -0.547 41.515 42.059 0.005 0.000 0.898 33 L HN 0.435 nan 8.230 nan 0.000 0.433 34 R N -0.089 120.406 120.500 -0.009 0.000 2.105 34 R HA -0.192 4.146 4.340 -0.003 0.000 0.239 34 R C 1.612 177.897 176.300 -0.024 0.000 1.135 34 R CA 1.643 57.733 56.100 -0.016 0.000 0.967 34 R CB -0.282 30.010 30.300 -0.013 0.000 0.861 34 R HN 0.344 nan 8.270 nan 0.000 0.442 35 D N -0.420 119.969 120.400 -0.019 0.000 2.348 35 D HA -0.032 4.606 4.640 -0.003 0.000 0.216 35 D C 1.039 177.316 176.300 -0.038 0.000 0.970 35 D CA 0.902 54.888 54.000 -0.024 0.000 0.889 35 D CB 0.145 40.939 40.800 -0.010 0.000 0.912 35 D HN 0.018 nan 8.370 nan 0.000 0.524 36 S N -0.518 115.160 115.700 -0.036 0.000 2.575 36 S HA 0.193 4.661 4.470 -0.003 0.000 0.215 36 S C 0.675 175.216 174.600 -0.098 0.000 0.966 36 S CA -0.182 57.981 58.200 -0.061 0.000 0.911 36 S CB 0.490 63.681 63.200 -0.016 0.000 0.780 36 S HN 0.177 nan 8.310 nan 0.000 0.514 37 L N 2.057 123.230 121.223 -0.082 0.000 2.262 37 L HA 0.561 4.900 4.340 -0.003 0.000 0.288 37 L C -0.069 176.732 176.870 -0.115 0.000 1.035 37 L CA -0.319 54.467 54.840 -0.090 0.000 0.820 37 L CB 1.400 43.424 42.059 -0.058 0.000 1.204 37 L HN 0.032 nan 8.230 nan 0.000 0.424 38 S N 0.904 116.506 115.700 -0.163 0.000 2.546 38 S HA 0.338 4.806 4.470 -0.003 0.000 0.272 38 S C -0.387 174.025 174.600 -0.315 0.000 1.140 38 S CA -0.771 57.315 58.200 -0.190 0.000 0.920 38 S CB 1.606 64.697 63.200 -0.182 0.000 1.083 38 S HN 0.696 nan 8.310 nan 0.000 0.476 39 D N 1.902 122.125 120.400 -0.295 0.000 2.363 39 D HA 0.260 4.898 4.640 -0.003 0.000 0.214 39 D C 0.267 176.371 176.300 -0.327 0.000 1.093 39 D CA -0.243 53.505 54.000 -0.420 0.000 0.837 39 D CB 0.108 40.829 40.800 -0.131 0.000 0.948 39 D HN 0.106 nan 8.370 nan 0.000 0.507 40 K N 2.045 122.301 120.400 -0.240 0.000 2.336 40 K HA 0.252 4.571 4.320 -0.003 0.000 0.262 40 K C -2.169 174.414 176.600 -0.028 0.000 0.992 40 K CA -2.169 54.059 56.287 -0.098 0.000 0.927 40 K CB -0.068 32.383 32.500 -0.081 0.000 0.956 40 K HN 0.106 nan 8.250 nan 0.000 0.495 41 P HA 0.141 nan 4.420 nan 0.000 0.274 41 P C -1.190 176.162 177.300 0.086 0.000 1.237 41 P CA -0.456 62.734 63.100 0.149 0.000 0.793 41 P CB 0.710 32.459 31.700 0.082 0.000 0.977 42 A N 2.030 124.912 122.820 0.104 0.000 2.301 42 A HA 0.266 4.584 4.320 -0.003 0.000 0.312 42 A C 1.292 178.879 177.584 0.005 0.000 1.182 42 A CA -0.501 51.560 52.037 0.040 0.000 0.826 42 A CB 0.433 19.461 19.000 0.046 0.000 1.134 42 A HN 0.543 nan 8.150 nan 0.000 0.501 43 K N 1.312 121.703 120.400 -0.014 0.000 2.098 43 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 43 K C -0.202 176.351 176.600 -0.079 0.000 1.051 43 K CA 0.966 57.243 56.287 -0.017 0.000 0.957 43 K CB 0.034 32.538 32.500 0.007 0.000 0.738 43 K HN 0.825 nan 8.250 nan 0.000 0.447 44 N N -0.010 118.595 118.700 -0.159 0.000 2.312 44 N HA 0.365 5.104 4.740 -0.003 0.000 0.296 44 N C -0.883 174.458 175.510 -0.280 0.000 1.193 44 N CA -0.517 52.282 53.050 -0.418 0.000 0.773 44 N CB 2.217 40.225 38.487 -0.799 0.000 1.435 44 N HN -0.048 nan 8.380 nan 0.000 0.484 45 I N 1.427 121.804 120.570 -0.321 0.000 2.533 45 I HA 0.430 4.599 4.170 -0.003 0.000 0.290 45 I C -0.661 175.279 176.117 -0.296 0.000 1.056 45 I CA -0.575 60.623 61.300 -0.169 0.000 1.057 45 I CB 2.100 40.131 38.000 0.052 0.000 1.240 45 I HN 0.272 nan 8.210 nan 0.000 0.423 46 I N 7.010 127.466 120.570 -0.190 0.000 2.411 46 I HA 0.295 4.463 4.170 -0.003 0.000 0.284 46 I C -0.966 175.046 176.117 -0.175 0.000 1.012 46 I CA -0.683 60.507 61.300 -0.184 0.000 1.119 46 I CB 1.822 39.793 38.000 -0.049 0.000 1.261 46 I HN 0.289 nan 8.210 nan 0.000 0.448 47 L N 8.527 129.592 121.223 -0.264 0.000 2.276 47 L HA 0.528 4.866 4.340 -0.003 0.000 0.286 47 L C -1.096 175.658 176.870 -0.193 0.000 1.024 47 L CA -0.165 54.550 54.840 -0.208 0.000 0.826 47 L CB 0.930 42.886 42.059 -0.171 0.000 1.211 47 L HN 0.420 nan 8.230 nan 0.000 0.422 48 L N 6.639 127.754 121.223 -0.180 0.000 2.287 48 L HA 0.513 4.851 4.340 -0.003 0.000 0.287 48 L C -0.519 176.225 176.870 -0.209 0.000 1.022 48 L CA -0.194 54.544 54.840 -0.169 0.000 0.814 48 L CB 1.351 43.322 42.059 -0.146 0.000 1.217 48 L HN 0.402 nan 8.230 nan 0.000 0.420 49 I N 2.797 123.253 120.570 -0.191 0.000 2.330 49 I HA 0.367 4.536 4.170 -0.003 0.000 0.289 49 I C 0.739 176.769 176.117 -0.145 0.000 1.001 49 I CA -0.327 60.851 61.300 -0.203 0.000 1.193 49 I CB 1.363 39.235 38.000 -0.213 0.000 1.345 49 I HN 0.643 nan 8.210 nan 0.000 0.461 50 G N 5.159 113.859 108.800 -0.166 0.000 2.475 50 G HA2 0.126 4.084 3.960 -0.003 0.000 0.322 50 G HA3 0.126 4.084 3.960 -0.003 0.000 0.322 50 G C -0.158 174.659 174.900 -0.138 0.000 1.044 50 G CA -0.325 44.688 45.100 -0.146 0.000 1.047 50 G HN 0.602 nan 8.290 nan 0.000 0.436 51 D N 2.173 122.519 120.400 -0.090 0.000 2.401 51 D HA 0.306 4.944 4.640 -0.003 0.000 0.254 51 D C 1.460 177.680 176.300 -0.134 0.000 1.192 51 D CA 1.351 55.292 54.000 -0.098 0.000 0.885 51 D CB 0.892 41.708 40.800 0.026 0.000 1.147 51 D HN 0.755 nan 8.370 nan 0.000 0.478 52 G N 4.166 112.766 108.800 -0.334 0.000 2.162 52 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.260 52 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.260 52 G C 0.726 175.573 174.900 -0.089 0.000 0.976 52 G CA 0.368 45.360 45.100 -0.180 0.000 0.655 52 G HN 0.576 nan 8.290 nan 0.000 0.533 53 M N 2.212 121.729 119.600 -0.137 0.000 3.436 53 M HA 0.426 4.904 4.480 -0.003 0.000 0.240 53 M C 1.185 177.440 176.300 -0.074 0.000 1.469 53 M CA 0.557 55.797 55.300 -0.101 0.000 1.622 53 M CB -0.719 31.804 32.600 -0.129 0.000 1.098 53 M HN 0.291 nan 8.290 nan 0.000 0.568 54 G N 1.202 109.986 108.800 -0.025 0.000 2.535 54 G HA2 0.083 4.041 3.960 -0.003 0.000 0.282 54 G HA3 0.083 4.041 3.960 -0.003 0.000 0.282 54 G C 0.329 175.239 174.900 0.017 0.000 1.350 54 G CA -0.404 44.703 45.100 0.011 0.000 1.039 54 G HN 0.627 nan 8.290 nan 0.000 0.509 55 D N -0.736 119.685 120.400 0.036 0.000 2.144 55 D HA -0.166 4.472 4.640 -0.003 0.000 0.199 55 D C 2.515 178.839 176.300 0.040 0.000 0.984 55 D CA 1.658 55.680 54.000 0.038 0.000 0.834 55 D CB 0.052 40.879 40.800 0.045 0.000 0.955 55 D HN 0.302 nan 8.370 nan 0.000 0.465 56 S N 0.670 116.392 115.700 0.037 0.000 2.356 56 S HA -0.195 4.273 4.470 -0.003 0.000 0.223 56 S C 1.818 176.434 174.600 0.025 0.000 1.032 56 S CA 1.318 59.534 58.200 0.027 0.000 1.005 56 S CB 0.027 63.237 63.200 0.016 0.000 0.867 56 S HN 0.038 nan 8.310 nan 0.000 0.449 57 E N 1.148 121.359 120.200 0.019 0.000 2.058 57 E HA -0.063 4.285 4.350 -0.003 0.000 0.194 57 E C 1.927 178.550 176.600 0.039 0.000 0.997 57 E CA 1.483 57.889 56.400 0.010 0.000 0.801 57 E CB -0.403 29.287 29.700 -0.017 0.000 0.746 57 E HN 0.620 nan 8.360 nan 0.000 0.450 58 I N 0.421 121.018 120.570 0.046 0.000 2.179 58 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 58 I C 2.095 178.324 176.117 0.186 0.000 1.088 58 I CA 1.448 62.815 61.300 0.113 0.000 1.357 58 I CB -0.465 37.586 38.000 0.085 0.000 1.051 58 I HN 0.124 nan 8.210 nan 0.000 0.409 59 T N 0.829 115.449 114.554 0.110 0.000 2.684 59 T HA -0.193 4.156 4.350 -0.003 0.000 0.267 59 T C 2.082 176.838 174.700 0.093 0.000 1.036 59 T CA 1.491 63.643 62.100 0.088 0.000 1.148 59 T CB -0.436 68.465 68.868 0.055 0.000 0.863 59 T HN 0.479 nan 8.240 nan 0.000 0.436 60 A N 1.540 124.413 122.820 0.090 0.000 1.908 60 A HA 0.091 4.409 4.320 -0.003 0.000 0.218 60 A C 2.657 180.338 177.584 0.162 0.000 1.181 60 A CA 1.966 54.062 52.037 0.099 0.000 0.627 60 A CB -1.142 17.896 19.000 0.062 0.000 0.818 60 A HN 0.529 nan 8.150 nan 0.000 0.445 61 A N -0.693 122.245 122.820 0.196 0.000 1.930 61 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 61 A C 2.271 180.070 177.584 0.359 0.000 1.175 61 A CA 1.605 53.825 52.037 0.306 0.000 0.627 61 A CB -0.464 18.704 19.000 0.281 0.000 0.815 61 A HN 0.540 nan 8.150 nan 0.000 0.443 62 R N -0.357 120.245 120.500 0.170 0.000 2.066 62 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 62 R C 1.806 178.029 176.300 -0.127 0.000 1.131 62 R CA 1.570 57.468 56.100 -0.337 0.000 0.955 62 R CB -0.313 29.784 30.300 -0.338 0.000 0.851 62 R HN 0.495 nan 8.270 nan 0.000 0.432 63 N N 0.066 118.770 118.700 0.007 0.000 2.069 63 N HA -0.228 4.511 4.740 -0.003 0.000 0.191 63 N C 1.498 177.047 175.510 0.065 0.000 1.031 63 N CA 1.417 54.485 53.050 0.030 0.000 0.852 63 N CB -0.616 37.909 38.487 0.064 0.000 1.018 63 N HN 0.294 nan 8.380 nan 0.000 0.423 64 Y N 0.959 121.289 120.300 0.049 0.000 2.109 64 Y HA -0.058 4.491 4.550 -0.003 0.000 0.285 64 Y C 2.256 178.217 175.900 0.102 0.000 1.131 64 Y CA 2.017 60.171 58.100 0.091 0.000 1.121 64 Y CB -0.455 38.097 38.460 0.154 0.000 0.987 64 Y HN 0.076 nan 8.280 nan 0.000 0.495 65 A N -0.621 122.387 122.820 0.313 0.000 1.975 65 A HA 0.005 4.323 4.320 -0.003 0.000 0.215 65 A C 1.754 179.365 177.584 0.044 0.000 1.170 65 A CA 1.470 53.660 52.037 0.255 0.000 0.656 65 A CB -0.167 19.092 19.000 0.432 0.000 0.821 65 A HN 0.517 nan 8.150 nan 0.000 0.449 66 E N -1.100 119.056 120.200 -0.075 0.000 2.539 66 E HA 0.320 4.669 4.350 -0.003 0.000 0.215 66 E C 0.723 177.264 176.600 -0.098 0.000 0.965 66 E CA 0.562 56.888 56.400 -0.123 0.000 1.019 66 E CB 0.427 29.961 29.700 -0.277 0.000 1.059 66 E HN 0.687 nan 8.360 nan 0.000 0.496 67 G N 1.393 110.140 108.800 -0.088 0.000 2.716 67 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.686 67 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.686 67 G C 0.883 175.746 174.900 -0.061 0.000 1.337 67 G CA -0.072 44.987 45.100 -0.068 0.000 0.829 67 G HN 0.218 nan 8.290 nan 0.000 0.599 68 A N 0.618 123.415 122.820 -0.039 0.000 1.940 68 A HA 0.099 4.417 4.320 -0.003 0.000 0.221 68 A C 2.698 180.266 177.584 -0.028 0.000 1.190 68 A CA 2.868 54.889 52.037 -0.027 0.000 0.647 68 A CB -0.650 18.341 19.000 -0.015 0.000 0.821 68 A HN 2.468 nan 8.150 nan 0.000 0.457 69 G N -1.272 107.512 108.800 -0.028 0.000 3.141 69 G HA2 0.421 4.379 3.960 -0.003 0.000 0.218 69 G HA3 0.421 4.379 3.960 -0.003 0.000 0.218 69 G C 0.717 175.607 174.900 -0.015 0.000 1.170 69 G CA 0.660 45.748 45.100 -0.020 0.000 0.769 69 G HN 0.772 nan 8.290 nan 0.000 0.546 70 G N -0.264 108.517 108.800 -0.032 0.000 2.516 70 G HA2 0.477 4.435 3.960 -0.003 0.000 0.276 70 G HA3 0.477 4.435 3.960 -0.003 0.000 0.276 70 G C -0.938 173.991 174.900 0.049 0.000 1.390 70 G CA -0.645 44.443 45.100 -0.020 0.000 1.050 70 G HN 0.472 nan 8.290 nan 0.000 0.519 71 F N -1.673 118.166 119.950 -0.184 0.000 2.654 71 F HA 0.553 5.078 4.527 -0.003 0.000 0.314 71 F C -1.944 173.780 175.800 -0.127 0.000 1.116 71 F CA -1.461 56.453 58.000 -0.143 0.000 1.017 71 F CB 1.266 40.232 39.000 -0.057 0.000 1.285 71 F HN 0.286 nan 8.300 nan 0.000 0.448 72 F N 5.610 125.259 119.950 -0.502 0.000 2.438 72 F HA 0.364 4.889 4.527 -0.003 0.000 0.360 72 F C 1.304 176.565 175.800 -0.899 0.000 1.118 72 F CA -0.444 57.252 58.000 -0.506 0.000 1.164 72 F CB 1.397 40.215 39.000 -0.303 0.000 1.131 72 F HN 0.577 nan 8.300 nan 0.000 0.527 73 K N 1.967 122.111 120.400 -0.426 0.000 2.281 73 K HA -0.099 4.219 4.320 -0.003 0.000 0.203 73 K C 1.924 178.367 176.600 -0.262 0.000 1.046 73 K CA 1.331 57.393 56.287 -0.375 0.000 0.938 73 K CB -0.236 32.212 32.500 -0.086 0.000 0.737 73 K HN 0.827 nan 8.250 nan 0.000 0.458 74 G N -0.354 108.321 108.800 -0.208 0.000 2.765 74 G HA2 -0.018 3.941 3.960 -0.003 0.000 0.218 74 G HA3 -0.018 3.941 3.960 -0.003 0.000 0.218 74 G C 1.406 176.200 174.900 -0.176 0.000 1.271 74 G CA 0.041 45.037 45.100 -0.173 0.000 0.865 74 G HN 0.120 nan 8.290 nan 0.000 0.604 75 I N 1.601 122.053 120.570 -0.197 0.000 2.194 75 I HA -0.175 3.993 4.170 -0.003 0.000 0.246 75 I C 1.685 177.753 176.117 -0.081 0.000 1.093 75 I CA 1.401 62.602 61.300 -0.165 0.000 1.355 75 I CB -0.076 37.766 38.000 -0.263 0.000 1.046 75 I HN 0.087 nan 8.210 nan 0.000 0.413 76 D N 0.547 120.894 120.400 -0.087 0.000 2.349 76 D HA 0.077 4.715 4.640 -0.003 0.000 0.215 76 D C 1.848 178.199 176.300 0.085 0.000 1.016 76 D CA 0.692 54.684 54.000 -0.012 0.000 0.870 76 D CB 0.263 41.057 40.800 -0.010 0.000 0.917 76 D HN 0.325 nan 8.370 nan 0.000 0.524 77 A N 0.110 122.924 122.820 -0.009 0.000 2.251 77 A HA 0.128 4.446 4.320 -0.003 0.000 0.209 77 A C 0.750 178.375 177.584 0.068 0.000 1.187 77 A CA -0.094 52.012 52.037 0.115 0.000 0.823 77 A CB -0.133 18.895 19.000 0.048 0.000 0.846 77 A HN 0.073 nan 8.150 nan 0.000 0.486 78 L N 0.984 122.231 121.223 0.040 0.000 2.361 78 L HA 0.238 4.577 4.340 -0.003 0.000 0.278 78 L C -1.147 175.779 176.870 0.092 0.000 1.113 78 L CA -1.165 53.712 54.840 0.062 0.000 0.849 78 L CB 0.576 42.654 42.059 0.032 0.000 1.155 78 L HN 0.091 nan 8.230 nan 0.000 0.452 79 P HA -0.062 nan 4.420 nan 0.000 0.220 79 P C 0.155 177.498 177.300 0.070 0.000 1.152 79 P CA 0.929 64.091 63.100 0.105 0.000 0.812 79 P CB 0.478 32.257 31.700 0.132 0.000 0.792 80 L N 0.727 121.988 121.223 0.064 0.000 2.272 80 L HA 0.381 4.719 4.340 -0.003 0.000 0.289 80 L C 0.314 177.199 176.870 0.023 0.000 1.032 80 L CA -0.350 54.512 54.840 0.036 0.000 0.810 80 L CB 1.551 43.625 42.059 0.025 0.000 1.205 80 L HN -0.061 nan 8.230 nan 0.000 0.422 81 T N -0.246 114.319 114.554 0.019 0.000 2.900 81 T HA 0.907 5.256 4.350 -0.003 0.000 0.295 81 T C -0.152 174.553 174.700 0.007 0.000 1.044 81 T CA -0.655 61.449 62.100 0.006 0.000 0.995 81 T CB 2.416 71.293 68.868 0.016 0.000 1.072 81 T HN 0.686 nan 8.240 nan 0.000 0.473 82 G N 0.411 109.207 108.800 -0.007 0.000 2.782 82 G HA2 0.618 4.577 3.960 -0.003 0.000 0.304 82 G HA3 0.618 4.577 3.960 -0.003 0.000 0.304 82 G C -2.108 172.797 174.900 0.008 0.000 1.315 82 G CA -0.946 44.161 45.100 0.012 0.000 0.791 82 G HN 0.718 nan 8.290 nan 0.000 0.519 83 Q N -0.393 119.438 119.800 0.052 0.000 2.323 83 Q HA 0.562 4.900 4.340 -0.003 0.000 0.271 83 Q C -1.403 174.723 176.000 0.209 0.000 1.048 83 Q CA -0.795 55.067 55.803 0.099 0.000 0.792 83 Q CB 2.549 31.347 28.738 0.100 0.000 1.280 83 Q HN 0.704 nan 8.270 nan 0.000 0.441 84 Y N -0.927 119.432 120.300 0.099 0.000 2.562 84 Y HA 0.854 5.402 4.550 -0.003 0.000 0.343 84 Y C -0.640 175.344 175.900 0.140 0.000 1.025 84 Y CA -1.858 56.312 58.100 0.116 0.000 1.082 84 Y CB 0.706 39.233 38.460 0.112 0.000 1.264 84 Y HN 0.557 nan 8.280 nan 0.000 0.478 85 T N 0.209 114.829 114.554 0.111 0.000 2.867 85 T HA 0.476 4.824 4.350 -0.003 0.000 0.282 85 T C -0.624 173.924 174.700 -0.252 0.000 1.000 85 T CA -0.324 61.741 62.100 -0.059 0.000 1.042 85 T CB 0.639 69.569 68.868 0.102 0.000 0.973 85 T HN 0.938 nan 8.240 nan 0.000 0.465 86 H N -0.458 118.560 119.070 -0.086 0.000 2.750 86 H HA 0.306 4.860 4.556 -0.003 0.000 0.252 86 H C -0.219 175.038 175.328 -0.118 0.000 1.176 86 H CA -1.180 54.756 56.048 -0.186 0.000 0.987 86 H CB -1.119 28.598 29.762 -0.074 0.000 1.810 86 H HN 0.730 nan 8.280 nan 0.000 0.630 87 Y N 0.708 120.963 120.300 -0.076 0.000 2.652 87 Y HA 0.502 5.050 4.550 -0.003 0.000 0.344 87 Y C 0.426 176.311 175.900 -0.026 0.000 1.254 87 Y CA -0.726 57.360 58.100 -0.025 0.000 1.480 87 Y CB 0.430 38.859 38.460 -0.052 0.000 1.345 87 Y HN 0.292 nan 8.280 nan 0.000 0.617 88 A N 3.959 126.823 122.820 0.074 0.000 2.580 88 A HA 0.828 5.146 4.320 -0.003 0.000 0.275 88 A C -0.877 176.747 177.584 0.067 0.000 1.321 88 A CA -1.091 50.944 52.037 -0.004 0.000 0.924 88 A CB 0.564 19.566 19.000 0.004 0.000 1.512 88 A HN 0.826 nan 8.150 nan 0.000 0.492 89 L N 0.230 121.469 121.223 0.028 0.000 2.354 89 L HA 0.372 4.710 4.340 -0.003 0.000 0.264 89 L C -0.189 176.694 176.870 0.023 0.000 1.008 89 L CA -0.934 53.920 54.840 0.023 0.000 0.819 89 L CB 1.747 43.818 42.059 0.020 0.000 1.339 89 L HN 0.787 nan 8.230 nan 0.000 0.420 90 N N 1.701 120.392 118.700 -0.014 0.000 2.458 90 N HA 0.026 4.764 4.740 -0.003 0.000 0.270 90 N C 0.477 175.971 175.510 -0.027 0.000 1.102 90 N CA 0.134 53.175 53.050 -0.015 0.000 0.967 90 N CB 1.659 40.125 38.487 -0.036 0.000 1.078 90 N HN 0.634 nan 8.380 nan 0.000 0.471 91 K N 3.882 124.247 120.400 -0.057 0.000 2.032 91 K HA -0.168 4.151 4.320 -0.003 0.000 0.209 91 K C 1.527 178.044 176.600 -0.137 0.000 1.048 91 K CA 1.483 57.668 56.287 -0.171 0.000 0.927 91 K CB 0.114 32.343 32.500 -0.452 0.000 0.712 91 K HN 0.490 nan 8.250 nan 0.000 0.441 92 K N -0.549 119.786 120.400 -0.108 0.000 2.001 92 K HA -0.153 4.166 4.320 -0.003 0.000 0.214 92 K C 2.126 178.700 176.600 -0.043 0.000 1.050 92 K CA 2.394 58.638 56.287 -0.071 0.000 0.934 92 K CB -0.197 32.270 32.500 -0.054 0.000 0.718 92 K HN 0.465 nan 8.250 nan 0.000 0.443 93 T N -4.233 110.299 114.554 -0.036 0.000 3.037 93 T HA 0.183 4.531 4.350 -0.003 0.000 0.252 93 T C 1.459 176.148 174.700 -0.018 0.000 1.073 93 T CA 0.587 62.674 62.100 -0.022 0.000 1.091 93 T CB 0.543 69.399 68.868 -0.020 0.000 0.935 93 T HN 0.378 nan 8.240 nan 0.000 0.488 94 G N 1.471 110.254 108.800 -0.027 0.000 2.184 94 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.264 94 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.264 94 G C 0.052 174.941 174.900 -0.018 0.000 0.975 94 G CA 0.453 45.541 45.100 -0.020 0.000 0.642 94 G HN 0.688 nan 8.290 nan 0.000 0.536 95 K N 0.919 121.299 120.400 -0.034 0.000 2.098 95 K HA 0.471 4.789 4.320 -0.003 0.000 0.257 95 K C -2.271 174.261 176.600 -0.112 0.000 0.999 95 K CA -1.966 54.285 56.287 -0.061 0.000 0.924 95 K CB 0.766 33.231 32.500 -0.057 0.000 1.028 95 K HN -0.019 nan 8.250 nan 0.000 0.466 96 P HA -0.077 nan 4.420 nan 0.000 0.266 96 P C -1.087 175.903 177.300 -0.516 0.000 1.195 96 P CA 0.279 63.164 63.100 -0.358 0.000 0.768 96 P CB 0.419 31.704 31.700 -0.692 0.000 0.838 97 D N 1.750 121.954 120.400 -0.328 0.000 2.461 97 D HA 0.142 4.780 4.640 -0.003 0.000 0.240 97 D C 0.445 176.654 176.300 -0.153 0.000 1.094 97 D CA -0.506 53.353 54.000 -0.235 0.000 0.868 97 D CB 0.217 40.982 40.800 -0.058 0.000 1.062 97 D HN 0.253 nan 8.370 nan 0.000 0.530 98 Y N 1.386 121.732 120.300 0.076 0.000 2.298 98 Y HA -0.095 4.453 4.550 -0.003 0.000 0.287 98 Y C 1.146 177.116 175.900 0.116 0.000 1.164 98 Y CA 0.469 58.617 58.100 0.081 0.000 1.229 98 Y CB -0.109 38.366 38.460 0.024 0.000 0.977 98 Y HN 0.134 nan 8.280 nan 0.000 0.538 99 V N 0.583 120.623 119.914 0.211 0.000 2.326 99 V HA 0.201 4.319 4.120 -0.003 0.000 0.281 99 V C 0.229 176.409 176.094 0.143 0.000 1.015 99 V CA -0.966 61.447 62.300 0.189 0.000 0.823 99 V CB 1.197 33.111 31.823 0.152 0.000 1.009 99 V HN 0.091 nan 8.190 nan 0.000 0.436 100 T N 3.447 118.108 114.554 0.177 0.000 2.828 100 T HA 0.275 4.623 4.350 -0.003 0.000 0.290 100 T C -0.080 174.671 174.700 0.086 0.000 1.019 100 T CA -0.435 61.735 62.100 0.118 0.000 1.031 100 T CB 0.839 69.797 68.868 0.150 0.000 1.001 100 T HN 0.930 nan 8.240 nan 0.000 0.531 101 D N 1.087 121.524 120.400 0.062 0.000 2.529 101 D HA 0.300 4.938 4.640 -0.003 0.000 0.273 101 D C 0.958 177.340 176.300 0.136 0.000 1.197 101 D CA -0.605 53.449 54.000 0.090 0.000 1.070 101 D CB 0.539 41.356 40.800 0.028 0.000 1.134 101 D HN 0.399 nan 8.370 nan 0.000 0.590 102 S N -0.850 114.989 115.700 0.232 0.000 2.453 102 S HA 0.028 4.496 4.470 -0.003 0.000 0.231 102 S C 1.750 176.387 174.600 0.061 0.000 1.005 102 S CA 0.807 59.155 58.200 0.246 0.000 0.949 102 S CB -0.272 63.115 63.200 0.312 0.000 0.774 102 S HN 0.632 nan 8.310 nan 0.000 0.510 103 A N 1.548 124.368 122.820 -0.000 0.000 1.874 103 A HA 0.342 4.661 4.320 -0.003 0.000 0.214 103 A C 2.327 179.797 177.584 -0.190 0.000 1.189 103 A CA 1.260 53.234 52.037 -0.105 0.000 0.615 103 A CB -1.002 17.940 19.000 -0.098 0.000 0.830 103 A HN 0.473 nan 8.150 nan 0.000 0.443 104 A N 0.552 123.279 122.820 -0.156 0.000 1.902 104 A HA -0.089 4.230 4.320 -0.003 0.000 0.217 104 A C 2.509 179.971 177.584 -0.203 0.000 1.181 104 A CA 2.351 54.271 52.037 -0.195 0.000 0.623 104 A CB -0.968 17.945 19.000 -0.146 0.000 0.818 104 A HN 0.878 nan 8.150 nan 0.000 0.443 105 S N 0.364 115.989 115.700 -0.124 0.000 2.368 105 S HA 0.021 4.489 4.470 -0.003 0.000 0.224 105 S C 2.131 176.460 174.600 -0.452 0.000 1.029 105 S CA 1.289 59.430 58.200 -0.098 0.000 0.988 105 S CB -0.775 62.508 63.200 0.140 0.000 0.838 105 S HN 0.885 nan 8.310 nan 0.000 0.462 106 A N 1.799 124.166 122.820 -0.755 0.000 1.933 106 A HA -0.027 4.291 4.320 -0.003 0.000 0.218 106 A C 2.403 179.280 177.584 -1.180 0.000 1.175 106 A CA 2.010 53.043 52.037 -1.674 0.000 0.628 106 A CB -1.646 16.840 19.000 -0.857 0.000 0.814 106 A HN 0.544 nan 8.150 nan 0.000 0.444 107 T N 0.320 114.498 114.554 -0.627 0.000 2.746 107 T HA -0.049 4.300 4.350 -0.003 0.000 0.267 107 T C 2.215 176.666 174.700 -0.416 0.000 1.039 107 T CA 1.535 63.362 62.100 -0.454 0.000 1.142 107 T CB -0.460 68.205 68.868 -0.337 0.000 0.866 107 T HN 0.616 nan 8.240 nan 0.000 0.444 108 A N 1.530 124.134 122.820 -0.361 0.000 1.892 108 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 108 A C 2.151 179.686 177.584 -0.083 0.000 1.188 108 A CA 2.069 53.974 52.037 -0.219 0.000 0.631 108 A CB -1.145 17.765 19.000 -0.149 0.000 0.822 108 A HN 0.879 nan 8.150 nan 0.000 0.447 109 W N 0.845 122.146 121.300 0.001 0.000 2.584 109 W HA 0.054 4.713 4.660 -0.003 0.000 0.264 109 W C 1.916 178.538 176.519 0.171 0.000 1.264 109 W CA 1.208 58.618 57.345 0.109 0.000 1.306 109 W CB -0.978 28.570 29.460 0.146 0.000 1.110 109 W HN 0.339 nan 8.180 nan 0.000 0.606 110 S N -0.119 115.508 115.700 -0.121 0.000 2.470 110 S HA -0.034 4.434 4.470 -0.003 0.000 0.225 110 S C 1.534 176.159 174.600 0.041 0.000 1.006 110 S CA 1.215 59.434 58.200 0.031 0.000 0.934 110 S CB -0.908 62.176 63.200 -0.194 0.000 0.778 110 S HN 0.409 nan 8.310 nan 0.000 0.517 111 T N -4.440 109.886 114.554 -0.380 0.000 3.009 111 T HA 0.522 4.870 4.350 -0.003 0.000 0.267 111 T C 1.409 175.119 174.700 -1.649 0.000 0.942 111 T CA 0.657 62.203 62.100 -0.923 0.000 0.883 111 T CB 0.125 68.739 68.868 -0.423 0.000 1.192 111 T HN 1.221 nan 8.240 nan 0.000 0.524 112 G N 0.838 109.010 108.800 -1.045 0.000 2.143 112 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.248 112 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.248 112 G C 0.021 174.766 174.900 -0.259 0.000 0.991 112 G CA 0.201 44.965 45.100 -0.560 0.000 0.689 112 G HN 1.360 nan 8.290 nan 0.000 0.522 113 V N 0.065 119.768 119.914 -0.352 0.000 2.709 113 V HA 0.694 4.813 4.120 -0.003 0.000 0.308 113 V C 0.017 175.961 176.094 -0.250 0.000 1.062 113 V CA -1.322 60.799 62.300 -0.298 0.000 0.901 113 V CB 1.636 33.176 31.823 -0.472 0.000 1.003 113 V HN 0.198 nan 8.190 nan 0.000 0.425 114 K N 3.183 123.467 120.400 -0.193 0.000 2.295 114 K HA 0.434 4.752 4.320 -0.003 0.000 0.270 114 K C -0.113 176.390 176.600 -0.162 0.000 1.011 114 K CA 0.055 56.232 56.287 -0.183 0.000 0.953 114 K CB 1.445 33.853 32.500 -0.154 0.000 0.956 114 K HN 0.869 nan 8.250 nan 0.000 0.477 115 T N 0.438 114.896 114.554 -0.161 0.000 2.654 115 T HA 0.460 4.809 4.350 -0.003 0.000 0.289 115 T C -1.480 173.168 174.700 -0.087 0.000 1.062 115 T CA -0.737 61.275 62.100 -0.147 0.000 1.041 115 T CB 0.445 69.152 68.868 -0.268 0.000 1.417 115 T HN 0.428 nan 8.240 nan 0.000 0.510 116 Y N 0.699 120.949 120.300 -0.083 0.000 2.335 116 Y HA 0.679 5.228 4.550 -0.003 0.000 0.323 116 Y C 0.365 176.235 175.900 -0.050 0.000 1.224 116 Y CA -1.403 56.659 58.100 -0.063 0.000 1.241 116 Y CB 0.056 38.480 38.460 -0.060 0.000 1.235 116 Y HN 0.335 nan 8.280 nan 0.000 0.492 117 N N 1.403 120.158 118.700 0.091 0.000 2.411 117 N HA 0.283 5.021 4.740 -0.003 0.000 0.261 117 N C 0.997 176.519 175.510 0.020 0.000 1.248 117 N CA 1.414 54.474 53.050 0.017 0.000 0.885 117 N CB 0.876 39.389 38.487 0.045 0.000 1.062 117 N HN 1.100 nan 8.380 nan 0.000 0.471 118 G N 0.234 108.988 108.800 -0.076 0.000 2.284 118 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.216 118 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.216 118 G C 0.213 175.016 174.900 -0.161 0.000 1.009 118 G CA 0.065 45.135 45.100 -0.049 0.000 0.625 118 G HN 0.886 nan 8.290 nan 0.000 0.501 119 A N 0.486 123.023 122.820 -0.473 0.000 2.407 119 A HA 0.723 5.042 4.320 -0.003 0.000 0.248 119 A C 0.064 177.457 177.584 -0.319 0.000 1.082 119 A CA 0.346 52.049 52.037 -0.558 0.000 0.785 119 A CB 0.370 18.678 19.000 -1.153 0.000 1.020 119 A HN 0.939 nan 8.150 nan 0.000 0.489 120 L N 1.845 122.939 121.223 -0.215 0.000 2.372 120 L HA 0.537 4.876 4.340 -0.003 0.000 0.273 120 L C 1.091 177.866 176.870 -0.159 0.000 0.989 120 L CA 0.132 54.857 54.840 -0.192 0.000 0.841 120 L CB 1.641 43.605 42.059 -0.158 0.000 1.225 120 L HN 1.217 nan 8.230 nan 0.000 0.414 121 G N 2.815 111.507 108.800 -0.180 0.000 2.179 121 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.257 121 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.257 121 G C -0.113 174.899 174.900 0.187 0.000 1.010 121 G CA 0.483 45.544 45.100 -0.065 0.000 0.736 121 G HN 0.710 nan 8.290 nan 0.000 0.513 122 V N -2.771 117.175 119.914 0.054 0.000 3.007 122 V HA 0.846 4.965 4.120 -0.003 0.000 0.311 122 V C 0.139 176.260 176.094 0.044 0.000 1.120 122 V CA -0.524 61.842 62.300 0.110 0.000 0.980 122 V CB 2.089 33.973 31.823 0.103 0.000 1.033 122 V HN 0.406 nan 8.190 nan 0.000 0.429 123 D N 2.747 123.235 120.400 0.146 0.000 2.440 123 D HA 0.210 4.848 4.640 -0.003 0.000 0.269 123 D C 1.358 177.712 176.300 0.091 0.000 1.249 123 D CA 0.046 54.083 54.000 0.062 0.000 1.055 123 D CB 0.405 41.268 40.800 0.106 0.000 1.104 123 D HN 0.804 nan 8.370 nan 0.000 0.561 124 I N -3.273 117.259 120.570 -0.063 0.000 3.001 124 I HA -0.071 4.097 4.170 -0.003 0.000 0.268 124 I C 0.858 176.856 176.117 -0.198 0.000 1.267 124 I CA 0.738 61.996 61.300 -0.071 0.000 1.472 124 I CB -0.546 37.326 38.000 -0.213 0.000 1.089 124 I HN 0.228 nan 8.210 nan 0.000 0.468 125 H N 2.107 121.247 119.070 0.116 0.000 2.539 125 H HA 0.197 4.751 4.556 -0.003 0.000 0.269 125 H C 0.256 175.628 175.328 0.073 0.000 0.980 125 H CA 0.452 56.541 56.048 0.067 0.000 1.152 125 H CB -0.028 29.768 29.762 0.056 0.000 1.407 125 H HN 0.557 nan 8.280 nan 0.000 0.564 126 E N 0.000 120.315 120.200 0.192 0.000 3.413 126 E HA -0.216 4.132 4.350 -0.003 0.000 0.300 126 E C 0.208 176.877 176.600 0.115 0.000 0.891 126 E CA 0.590 57.089 56.400 0.164 0.000 1.050 126 E CB -1.629 28.149 29.700 0.130 0.000 1.534 126 E HN 0.420 nan 8.360 nan 0.000 0.436 127 K N 1.815 122.291 120.400 0.125 0.000 2.172 127 K HA 0.323 4.642 4.320 -0.003 0.000 0.276 127 K C -0.591 176.003 176.600 -0.011 0.000 1.013 127 K CA -0.571 55.732 56.287 0.028 0.000 0.913 127 K CB 0.948 33.449 32.500 0.000 0.000 1.055 127 K HN -0.205 nan 8.250 nan 0.000 0.461 128 D N 2.782 123.107 120.400 -0.124 0.000 2.414 128 D HA 0.101 4.740 4.640 -0.003 0.000 0.242 128 D C -0.386 175.696 176.300 -0.363 0.000 1.129 128 D CA 0.402 54.285 54.000 -0.195 0.000 0.885 128 D CB 0.289 40.853 40.800 -0.392 0.000 1.198 128 D HN 0.479 nan 8.370 nan 0.000 0.437 129 H N 1.335 120.362 119.070 -0.072 0.000 2.667 129 H HA 0.286 4.841 4.556 -0.002 0.000 0.353 129 H C -2.304 173.039 175.328 0.025 0.000 1.072 129 H CA -1.708 54.306 56.048 -0.055 0.000 1.214 129 H CB 2.022 31.734 29.762 -0.084 0.000 1.600 129 H HN 0.199 nan 8.280 nan 0.000 0.527 130 P HA -0.047 nan 4.420 nan 0.000 0.268 130 P C 0.375 177.768 177.300 0.155 0.000 1.205 130 P CA -0.012 63.171 63.100 0.139 0.000 0.771 130 P CB 0.640 32.392 31.700 0.087 0.000 0.858 131 T N -0.299 114.351 114.554 0.160 0.000 2.902 131 T HA 0.207 4.555 4.350 -0.003 0.000 0.280 131 T C 1.212 175.979 174.700 0.111 0.000 0.992 131 T CA -0.640 61.521 62.100 0.102 0.000 1.015 131 T CB 0.538 69.409 68.868 0.005 0.000 1.044 131 T HN 0.180 nan 8.240 nan 0.000 0.520 132 I N 1.411 122.036 120.570 0.092 0.000 2.361 132 I HA -0.000 4.168 4.170 -0.003 0.000 0.251 132 I C 2.095 178.009 176.117 -0.337 0.000 1.133 132 I CA 1.134 62.322 61.300 -0.186 0.000 1.413 132 I CB -0.537 37.220 38.000 -0.405 0.000 1.073 132 I HN 0.803 nan 8.210 nan 0.000 0.424 133 L N 0.103 121.164 121.223 -0.270 0.000 2.017 133 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 133 L C 2.391 179.240 176.870 -0.036 0.000 1.073 133 L CA 1.745 56.500 54.840 -0.140 0.000 0.745 133 L CB -0.459 41.614 42.059 0.024 0.000 0.894 133 L HN 0.250 nan 8.230 nan 0.000 0.432 134 E N -0.515 119.685 120.200 -0.000 0.000 2.118 134 E HA -0.277 4.071 4.350 -0.003 0.000 0.195 134 E C 2.205 178.813 176.600 0.013 0.000 0.992 134 E CA 1.793 58.213 56.400 0.033 0.000 0.804 134 E CB -0.157 29.587 29.700 0.072 0.000 0.741 134 E HN 0.543 nan 8.360 nan 0.000 0.458 135 M N 0.055 119.649 119.600 -0.011 0.000 2.175 135 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 135 M C 2.414 178.690 176.300 -0.039 0.000 1.063 135 M CA 1.342 56.628 55.300 -0.024 0.000 1.119 135 M CB -0.109 32.466 32.600 -0.042 0.000 1.377 135 M HN 0.148 nan 8.290 nan 0.000 0.415 136 A N 0.189 122.969 122.820 -0.066 0.000 1.873 136 A HA -0.177 4.141 4.320 -0.003 0.000 0.215 136 A C 2.137 179.734 177.584 0.021 0.000 1.186 136 A CA 1.654 53.675 52.037 -0.026 0.000 0.616 136 A CB -0.562 18.433 19.000 -0.009 0.000 0.823 136 A HN 0.367 nan 8.150 nan 0.000 0.442 137 K N -0.508 119.910 120.400 0.030 0.000 2.009 137 K HA -0.157 4.162 4.320 -0.003 0.000 0.210 137 K C 2.286 178.903 176.600 0.029 0.000 1.049 137 K CA 1.265 57.576 56.287 0.041 0.000 0.929 137 K CB -0.367 32.159 32.500 0.042 0.000 0.714 137 K HN 0.417 nan 8.250 nan 0.000 0.440 138 A N 0.948 123.781 122.820 0.021 0.000 1.986 138 A HA -0.189 4.130 4.320 -0.003 0.000 0.220 138 A C 2.136 179.729 177.584 0.015 0.000 1.171 138 A CA 2.129 54.177 52.037 0.018 0.000 0.640 138 A CB -0.573 18.436 19.000 0.014 0.000 0.811 138 A HN 0.443 nan 8.150 nan 0.000 0.451 139 A N -2.327 120.501 122.820 0.013 0.000 2.208 139 A HA 0.416 4.734 4.320 -0.003 0.000 0.209 139 A C 1.792 179.390 177.584 0.022 0.000 1.161 139 A CA 1.203 53.248 52.037 0.013 0.000 0.782 139 A CB -0.752 18.249 19.000 0.003 0.000 0.816 139 A HN 1.944 nan 8.150 nan 0.000 0.477 140 G N -1.413 107.405 108.800 0.030 0.000 2.141 140 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.231 140 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.231 140 G C 0.053 174.986 174.900 0.054 0.000 0.984 140 G CA 0.165 45.287 45.100 0.037 0.000 0.660 140 G HN 0.368 nan 8.290 nan 0.000 0.525 141 L N 0.580 121.843 121.223 0.067 0.000 2.421 141 L HA 0.693 5.031 4.340 -0.003 0.000 0.263 141 L C 1.214 178.160 176.870 0.127 0.000 1.122 141 L CA -0.303 54.600 54.840 0.105 0.000 0.804 141 L CB 1.184 43.312 42.059 0.116 0.000 1.150 141 L HN 0.314 nan 8.230 nan 0.000 0.457 142 A N 1.211 124.133 122.820 0.170 0.000 2.371 142 A HA 0.543 4.861 4.320 -0.003 0.000 0.257 142 A C 0.096 177.811 177.584 0.218 0.000 1.089 142 A CA -0.172 51.956 52.037 0.151 0.000 0.794 142 A CB 0.293 19.362 19.000 0.115 0.000 1.029 142 A HN 0.752 nan 8.150 nan 0.000 0.488 143 T N -0.659 113.996 114.554 0.168 0.000 2.886 143 T HA 0.736 5.084 4.350 -0.003 0.000 0.292 143 T C -0.232 174.561 174.700 0.155 0.000 1.012 143 T CA -0.037 62.199 62.100 0.227 0.000 0.982 143 T CB 1.813 70.805 68.868 0.207 0.000 1.018 143 T HN 1.433 nan 8.240 nan 0.000 0.451 144 G N 1.102 110.001 108.800 0.165 0.000 2.591 144 G HA2 0.578 4.537 3.960 -0.003 0.000 0.306 144 G HA3 0.578 4.537 3.960 -0.003 0.000 0.306 144 G C -1.579 173.377 174.900 0.093 0.000 1.334 144 G CA -0.818 44.330 45.100 0.081 0.000 0.981 144 G HN 0.772 nan 8.290 nan 0.000 0.491 145 N N 0.847 119.592 118.700 0.073 0.000 2.519 145 N HA 0.527 5.266 4.740 -0.003 0.000 0.286 145 N C -1.381 174.160 175.510 0.051 0.000 1.079 145 N CA -0.293 52.806 53.050 0.082 0.000 0.878 145 N CB 2.056 40.604 38.487 0.102 0.000 1.375 145 N HN 0.275 nan 8.380 nan 0.000 0.514 146 V N 1.484 121.421 119.914 0.038 0.000 2.638 146 V HA 0.768 4.886 4.120 -0.003 0.000 0.306 146 V C -0.334 175.780 176.094 0.033 0.000 1.052 146 V CA -0.591 61.729 62.300 0.033 0.000 0.885 146 V CB 1.558 33.386 31.823 0.008 0.000 0.999 146 V HN 0.682 nan 8.190 nan 0.000 0.424 147 S N 1.845 117.571 115.700 0.044 0.000 2.625 147 S HA 0.531 4.999 4.470 -0.003 0.000 0.271 147 S C 0.596 175.224 174.600 0.047 0.000 1.161 147 S CA 0.297 58.520 58.200 0.039 0.000 0.820 147 S CB 2.257 65.486 63.200 0.048 0.000 1.137 147 S HN 0.989 nan 8.310 nan 0.000 0.470 148 T N -0.117 114.456 114.554 0.033 0.000 3.086 148 T HA 0.596 4.944 4.350 -0.003 0.000 0.250 148 T C 0.698 175.428 174.700 0.049 0.000 1.074 148 T CA 0.382 62.503 62.100 0.035 0.000 0.988 148 T CB 0.040 68.910 68.868 0.003 0.000 0.988 148 T HN 0.788 nan 8.240 nan 0.000 0.530 149 A N 1.385 124.236 122.820 0.053 0.000 2.298 149 A HA 0.605 4.923 4.320 -0.003 0.000 0.302 149 A C -0.061 177.557 177.584 0.058 0.000 1.177 149 A CA -0.905 51.169 52.037 0.062 0.000 0.912 149 A CB 0.444 19.485 19.000 0.069 0.000 1.331 149 A HN 0.506 nan 8.150 nan 0.000 0.504 150 E N -0.208 120.031 120.200 0.065 0.000 2.413 150 E HA 0.099 4.447 4.350 -0.003 0.000 0.263 150 E C 0.402 176.995 176.600 -0.011 0.000 1.015 150 E CA -0.108 56.321 56.400 0.048 0.000 0.916 150 E CB 0.391 30.142 29.700 0.085 0.000 0.947 150 E HN 0.505 nan 8.360 nan 0.000 0.440 151 L N 2.368 123.584 121.223 -0.010 0.000 2.265 151 L HA -0.240 4.099 4.340 -0.003 0.000 0.215 151 L C 1.835 178.621 176.870 -0.139 0.000 1.117 151 L CA 1.114 55.935 54.840 -0.032 0.000 0.782 151 L CB -0.302 41.771 42.059 0.024 0.000 0.914 151 L HN 0.516 nan 8.230 nan 0.000 0.441 152 Q N -0.751 118.867 119.800 -0.303 0.000 2.472 152 Q HA -0.012 4.326 4.340 -0.003 0.000 0.208 152 Q C 0.368 176.021 176.000 -0.578 0.000 0.958 152 Q CA 0.204 55.634 55.803 -0.620 0.000 0.932 152 Q CB -0.227 27.732 28.738 -1.299 0.000 1.007 152 Q HN 0.280 nan 8.270 nan 0.000 0.508 153 D N -0.519 119.714 120.400 -0.278 0.000 2.419 153 D HA 0.079 4.718 4.640 -0.003 0.000 0.236 153 D C 0.954 177.225 176.300 -0.048 0.000 1.165 153 D CA 0.571 54.528 54.000 -0.071 0.000 0.882 153 D CB 0.810 41.633 40.800 0.038 0.000 1.201 153 D HN 0.157 nan 8.370 nan 0.000 0.443 154 A N 2.557 125.387 122.820 0.016 0.000 1.896 154 A HA -0.283 4.035 4.320 -0.003 0.000 0.220 154 A C 2.146 179.717 177.584 -0.022 0.000 1.206 154 A CA 2.653 54.687 52.037 -0.006 0.000 0.647 154 A CB -1.169 17.851 19.000 0.034 0.000 0.828 154 A HN 0.724 nan 8.150 nan 0.000 0.455 155 T N 0.456 115.036 114.554 0.043 0.000 2.580 155 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 155 T C -0.130 174.621 174.700 0.084 0.000 1.063 155 T CA 1.977 64.134 62.100 0.095 0.000 1.170 155 T CB -1.289 67.688 68.868 0.183 0.000 0.863 155 T HN 0.552 nan 8.240 nan 0.000 0.418 156 P HA 0.250 nan 4.420 nan 0.000 0.224 156 P C 1.345 178.641 177.300 -0.006 0.000 1.157 156 P CA 0.903 64.036 63.100 0.055 0.000 0.799 156 P CB -0.223 31.502 31.700 0.042 0.000 0.809 157 A N 1.084 123.869 122.820 -0.059 0.000 1.940 157 A HA -0.089 4.230 4.320 -0.003 0.000 0.219 157 A C 2.405 179.910 177.584 -0.133 0.000 1.176 157 A CA 2.007 53.977 52.037 -0.110 0.000 0.631 157 A CB -1.579 17.333 19.000 -0.147 0.000 0.814 157 A HN 0.214 nan 8.150 nan 0.000 0.446 158 A N -0.477 122.259 122.820 -0.139 0.000 2.076 158 A HA -0.026 4.292 4.320 -0.003 0.000 0.220 158 A C 1.973 179.442 177.584 -0.192 0.000 1.160 158 A CA 1.466 53.379 52.037 -0.207 0.000 0.653 158 A CB -0.505 18.323 19.000 -0.287 0.000 0.801 158 A HN 0.510 nan 8.150 nan 0.000 0.455 159 L N -0.834 120.336 121.223 -0.089 0.000 2.446 159 L HA 0.015 4.353 4.340 -0.003 0.000 0.219 159 L C 1.704 178.531 176.870 -0.073 0.000 1.116 159 L CA 0.779 55.594 54.840 -0.041 0.000 0.844 159 L CB 0.255 42.368 42.059 0.090 0.000 0.970 159 L HN 0.407 nan 8.230 nan 0.000 0.457 160 V N -5.100 114.748 119.914 -0.111 0.000 3.398 160 V HA 0.603 4.721 4.120 -0.003 0.000 0.298 160 V C 0.383 176.385 176.094 -0.153 0.000 1.496 160 V CA -0.034 62.215 62.300 -0.084 0.000 1.044 160 V CB 0.233 32.041 31.823 -0.025 0.000 0.880 160 V HN 0.077 nan 8.190 nan 0.000 0.443 161 A N 0.134 122.777 122.820 -0.294 0.000 2.475 161 A HA 0.861 5.179 4.320 -0.003 0.000 0.301 161 A C -1.126 176.173 177.584 -0.475 0.000 1.059 161 A CA -0.496 51.377 52.037 -0.274 0.000 0.710 161 A CB 1.216 20.127 19.000 -0.149 0.000 1.288 161 A HN 0.516 nan 8.150 nan 0.000 0.408 162 H N 1.448 120.495 119.070 -0.039 0.000 2.991 162 H HA 0.511 5.066 4.556 -0.003 0.000 0.304 162 H C -0.925 174.388 175.328 -0.025 0.000 1.040 162 H CA -0.362 55.664 56.048 -0.037 0.000 1.410 162 H CB 1.245 30.991 29.762 -0.027 0.000 1.529 162 H HN 0.725 nan 8.280 nan 0.000 0.509 163 V N -0.104 119.839 119.914 0.049 0.000 3.007 163 V HA 0.353 4.472 4.120 -0.003 0.000 0.311 163 V C 1.190 177.307 176.094 0.039 0.000 1.120 163 V CA -0.796 61.529 62.300 0.041 0.000 0.980 163 V CB 1.836 33.671 31.823 0.020 0.000 1.033 163 V HN 0.694 nan 8.190 nan 0.000 0.429 164 T N -1.460 113.139 114.554 0.075 0.000 3.035 164 T HA 0.124 4.473 4.350 -0.003 0.000 0.268 164 T C 0.805 175.588 174.700 0.138 0.000 1.109 164 T CA 1.073 63.257 62.100 0.140 0.000 1.119 164 T CB -0.083 68.872 68.868 0.145 0.000 0.900 164 T HN 1.194 nan 8.240 nan 0.000 0.503 165 S N 0.523 116.267 115.700 0.075 0.000 2.548 165 S HA 0.411 4.880 4.470 -0.003 0.000 0.276 165 S C 0.940 175.565 174.600 0.042 0.000 1.129 165 S CA -1.058 57.180 58.200 0.063 0.000 0.931 165 S CB 1.606 64.845 63.200 0.066 0.000 1.068 165 S HN 0.473 nan 8.310 nan 0.000 0.480 166 R N 3.378 123.900 120.500 0.036 0.000 2.189 166 R HA 0.058 4.396 4.340 -0.003 0.000 0.223 166 R C 1.097 177.495 176.300 0.164 0.000 1.092 166 R CA 1.054 57.191 56.100 0.062 0.000 0.989 166 R CB -0.364 29.963 30.300 0.045 0.000 0.876 166 R HN 0.513 nan 8.270 nan 0.000 0.457 167 K N 0.528 120.993 120.400 0.109 0.000 2.362 167 K HA 0.006 4.324 4.320 -0.003 0.000 0.200 167 K C 0.403 177.077 176.600 0.122 0.000 1.046 167 K CA 0.695 57.019 56.287 0.061 0.000 0.952 167 K CB 0.033 32.522 32.500 -0.019 0.000 0.753 167 K HN 0.185 nan 8.250 nan 0.000 0.466 168 c N 2.397 121.082 118.600 0.141 0.000 3.424 168 c HA 0.096 4.664 4.570 -0.003 0.000 0.577 168 c C 1.392 175.580 174.090 0.163 0.000 1.086 168 c CA -0.813 55.583 56.329 0.112 0.000 1.153 168 c CB -2.389 40.155 42.510 0.057 0.000 1.411 168 c HN 0.337 nan 8.230 nan 0.000 0.636 169 Y N 1.767 122.033 120.300 -0.056 0.000 2.114 169 Y HA 0.073 4.621 4.550 -0.003 0.000 0.284 169 Y C 1.888 177.719 175.900 -0.114 0.000 1.143 169 Y CA 1.801 59.853 58.100 -0.080 0.000 1.135 169 Y CB -0.611 37.807 38.460 -0.069 0.000 0.980 169 Y HN 0.516 nan 8.280 nan 0.000 0.499 170 G N -3.174 105.675 108.800 0.082 0.000 2.818 170 G HA2 0.390 4.348 3.960 -0.003 0.000 0.286 170 G HA3 0.390 4.348 3.960 -0.003 0.000 0.286 170 G C -2.185 172.711 174.900 -0.008 0.000 1.364 170 G CA -1.197 43.892 45.100 -0.019 0.000 0.938 170 G HN -0.222 nan 8.290 nan 0.000 0.490 171 P HA -0.238 nan 4.420 nan 0.000 0.217 171 P C 2.429 179.727 177.300 -0.002 0.000 1.162 171 P CA 2.744 65.839 63.100 -0.009 0.000 0.901 171 P CB 0.127 31.822 31.700 -0.009 0.000 0.793 172 S N -0.471 115.227 115.700 -0.004 0.000 2.359 172 S HA -0.256 4.212 4.470 -0.003 0.000 0.222 172 S C 2.080 176.677 174.600 -0.006 0.000 1.038 172 S CA 2.059 60.256 58.200 -0.005 0.000 1.051 172 S CB -1.435 61.760 63.200 -0.008 0.000 0.944 172 S HN 0.135 nan 8.310 nan 0.000 0.433 173 A N 0.916 123.733 122.820 -0.005 0.000 1.930 173 A HA 0.042 4.360 4.320 -0.003 0.000 0.217 173 A C 2.452 180.038 177.584 0.003 0.000 1.175 173 A CA 2.003 54.034 52.037 -0.010 0.000 0.627 173 A CB -1.621 17.370 19.000 -0.016 0.000 0.815 173 A HN 0.648 nan 8.150 nan 0.000 0.443 174 T N 0.466 115.027 114.554 0.012 0.000 2.652 174 T HA -0.145 4.204 4.350 -0.003 0.000 0.267 174 T C 2.220 176.926 174.700 0.010 0.000 1.039 174 T CA 1.850 63.959 62.100 0.015 0.000 1.153 174 T CB -0.429 68.447 68.868 0.014 0.000 0.863 174 T HN 0.503 nan 8.240 nan 0.000 0.428 175 S N 0.817 116.521 115.700 0.007 0.000 2.383 175 S HA -0.149 4.319 4.470 -0.003 0.000 0.229 175 S C 1.994 176.596 174.600 0.003 0.000 1.030 175 S CA 1.260 59.463 58.200 0.005 0.000 1.002 175 S CB -0.238 62.965 63.200 0.003 0.000 0.829 175 S HN 0.570 nan 8.310 nan 0.000 0.467 176 E N 0.906 121.106 120.200 0.000 0.000 2.011 176 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 176 E C 2.005 178.605 176.600 0.000 0.000 0.980 176 E CA 0.780 57.179 56.400 -0.003 0.000 0.814 176 E CB 0.074 29.768 29.700 -0.009 0.000 0.775 176 E HN 0.288 nan 8.360 nan 0.000 0.454 177 K N -0.483 119.918 120.400 0.002 0.000 2.167 177 K HA 0.020 4.339 4.320 -0.003 0.000 0.203 177 K C 0.803 177.414 176.600 0.018 0.000 1.052 177 K CA 0.542 56.834 56.287 0.008 0.000 0.956 177 K CB 0.253 32.756 32.500 0.005 0.000 0.735 177 K HN 0.146 nan 8.250 nan 0.000 0.451 178 c N 2.252 120.864 118.600 0.020 0.000 3.401 178 c HA 0.289 4.857 4.570 -0.003 0.000 0.204 178 c C -1.781 172.322 174.090 0.021 0.000 1.522 178 c CA -1.251 55.094 56.329 0.027 0.000 1.409 178 c CB 0.548 43.078 42.510 0.034 0.000 1.967 178 c HN 0.168 nan 8.230 nan 0.000 0.496 179 P HA -0.160 nan 4.420 nan 0.000 0.216 179 P C 1.774 179.083 177.300 0.014 0.000 1.157 179 P CA 2.106 65.214 63.100 0.012 0.000 0.880 179 P CB 0.108 31.814 31.700 0.008 0.000 0.791 180 G N -1.336 107.475 108.800 0.017 0.000 2.498 180 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 180 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 180 G C 1.140 176.052 174.900 0.020 0.000 1.119 180 G CA 0.880 45.991 45.100 0.018 0.000 0.766 180 G HN 0.372 nan 8.290 nan 0.000 0.552 181 N N 0.068 118.783 118.700 0.024 0.000 2.282 181 N HA 0.320 5.058 4.740 -0.003 0.000 0.185 181 N C 0.971 176.494 175.510 0.022 0.000 1.099 181 N CA 0.141 53.207 53.050 0.026 0.000 0.878 181 N CB 0.392 38.899 38.487 0.033 0.000 0.993 181 N HN 0.256 nan 8.380 nan 0.000 0.481 182 A N 1.168 123.999 122.820 0.018 0.000 2.561 182 A HA -0.026 4.292 4.320 -0.003 0.000 0.251 182 A C 1.319 178.913 177.584 0.018 0.000 1.062 182 A CA -0.175 51.871 52.037 0.016 0.000 0.761 182 A CB -0.026 18.982 19.000 0.013 0.000 0.986 182 A HN 0.253 nan 8.150 nan 0.000 0.510 183 L N 2.510 123.745 121.223 0.021 0.000 2.021 183 L HA -0.236 4.102 4.340 -0.003 0.000 0.215 183 L C 2.709 179.593 176.870 0.024 0.000 1.074 183 L CA 2.870 57.727 54.840 0.028 0.000 0.760 183 L CB -0.722 41.360 42.059 0.037 0.000 0.889 183 L HN 0.923 nan 8.230 nan 0.000 0.433 184 E N -0.136 120.076 120.200 0.020 0.000 2.058 184 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 184 E C 1.853 178.460 176.600 0.011 0.000 0.997 184 E CA 1.647 58.056 56.400 0.015 0.000 0.801 184 E CB -0.636 29.072 29.700 0.013 0.000 0.746 184 E HN 0.377 nan 8.360 nan 0.000 0.450 185 K N 0.230 120.636 120.400 0.011 0.000 2.643 185 K HA 0.059 4.377 4.320 -0.003 0.000 0.193 185 K C 1.029 177.634 176.600 0.008 0.000 1.027 185 K CA 0.765 57.057 56.287 0.008 0.000 1.033 185 K CB -0.266 32.239 32.500 0.008 0.000 0.827 185 K HN 0.516 nan 8.250 nan 0.000 0.500 186 G N -0.803 108.004 108.800 0.011 0.000 2.195 186 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.246 186 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.246 186 G C 0.580 175.488 174.900 0.013 0.000 0.984 186 G CA -0.205 44.901 45.100 0.010 0.000 0.633 186 G HN 0.578 nan 8.290 nan 0.000 0.525 187 G N -0.426 108.383 108.800 0.015 0.000 2.712 187 G HA2 0.405 4.363 3.960 -0.003 0.000 0.258 187 G HA3 0.405 4.363 3.960 -0.003 0.000 0.258 187 G C 0.842 175.756 174.900 0.023 0.000 1.241 187 G CA 0.503 45.613 45.100 0.017 0.000 0.923 187 G HN 0.371 nan 8.290 nan 0.000 0.548 188 K N -0.534 119.881 120.400 0.026 0.000 2.432 188 K HA 0.296 4.614 4.320 -0.003 0.000 0.196 188 K C 1.149 177.771 176.600 0.037 0.000 1.038 188 K CA 0.894 57.201 56.287 0.034 0.000 0.986 188 K CB 0.011 32.535 32.500 0.041 0.000 0.782 188 K HN 1.002 nan 8.250 nan 0.000 0.485 189 G N 0.286 109.103 108.800 0.029 0.000 2.479 189 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.686 189 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.686 189 G C -0.496 174.406 174.900 0.005 0.000 1.295 189 G CA -0.516 44.595 45.100 0.018 0.000 0.922 189 G HN 0.175 nan 8.290 nan 0.000 0.582 190 S N -0.784 114.908 115.700 -0.014 0.000 2.608 190 S HA 0.504 4.973 4.470 -0.003 0.000 0.261 190 S C 1.844 176.408 174.600 -0.060 0.000 1.314 190 S CA 0.170 58.352 58.200 -0.029 0.000 0.992 190 S CB 0.926 64.101 63.200 -0.042 0.000 0.935 190 S HN 0.972 nan 8.310 nan 0.000 0.564 191 I N 1.139 121.664 120.570 -0.075 0.000 2.151 191 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 191 I C 2.698 178.715 176.117 -0.166 0.000 1.080 191 I CA 1.938 63.165 61.300 -0.122 0.000 1.339 191 I CB -0.926 36.971 38.000 -0.171 0.000 1.039 191 I HN 0.784 nan 8.210 nan 0.000 0.409 192 T N -0.259 114.155 114.554 -0.234 0.000 2.746 192 T HA -0.194 4.155 4.350 -0.003 0.000 0.267 192 T C 1.724 176.269 174.700 -0.258 0.000 1.039 192 T CA 1.413 63.302 62.100 -0.352 0.000 1.142 192 T CB -0.304 68.204 68.868 -0.601 0.000 0.866 192 T HN 0.426 nan 8.240 nan 0.000 0.444 193 E N 1.093 121.188 120.200 -0.176 0.000 2.077 193 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 193 E C 2.552 179.113 176.600 -0.065 0.000 0.989 193 E CA 0.942 57.277 56.400 -0.108 0.000 0.800 193 E CB -0.123 29.544 29.700 -0.054 0.000 0.746 193 E HN 0.576 nan 8.360 nan 0.000 0.452 194 Q N 0.467 120.236 119.800 -0.052 0.000 2.119 194 Q HA -0.137 4.201 4.340 -0.003 0.000 0.201 194 Q C 2.422 178.411 176.000 -0.018 0.000 0.972 194 Q CA 0.772 56.567 55.803 -0.013 0.000 0.847 194 Q CB -0.153 28.587 28.738 0.005 0.000 0.903 194 Q HN 0.317 nan 8.270 nan 0.000 0.433 195 L N 0.703 121.890 121.223 -0.060 0.000 2.012 195 L HA -0.225 4.114 4.340 -0.003 0.000 0.210 195 L C 2.121 178.989 176.870 -0.002 0.000 1.073 195 L CA 1.267 56.084 54.840 -0.039 0.000 0.748 195 L CB -0.186 41.830 42.059 -0.072 0.000 0.891 195 L HN 0.218 nan 8.230 nan 0.000 0.431 196 L N 0.074 121.269 121.223 -0.047 0.000 2.042 196 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 196 L C 2.354 179.292 176.870 0.114 0.000 1.076 196 L CA 1.352 56.184 54.840 -0.013 0.000 0.749 196 L CB -0.843 41.143 42.059 -0.122 0.000 0.893 196 L HN 0.441 nan 8.230 nan 0.000 0.432 197 N N 0.362 119.092 118.700 0.050 0.000 2.244 197 N HA -0.116 4.622 4.740 -0.003 0.000 0.183 197 N C 1.884 177.444 175.510 0.083 0.000 1.016 197 N CA 1.360 54.450 53.050 0.067 0.000 0.866 197 N CB -0.341 38.183 38.487 0.061 0.000 0.980 197 N HN 0.293 nan 8.380 nan 0.000 0.430 198 A N 1.046 123.915 122.820 0.082 0.000 1.940 198 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 198 A C 1.164 178.805 177.584 0.095 0.000 1.176 198 A CA 1.070 53.155 52.037 0.081 0.000 0.631 198 A CB -0.555 18.484 19.000 0.065 0.000 0.814 198 A HN 0.385 nan 8.150 nan 0.000 0.446 199 R N -1.935 118.657 120.500 0.154 0.000 3.209 199 R HA -0.152 4.186 4.340 -0.003 0.000 0.252 199 R C 0.012 176.369 176.300 0.094 0.000 0.958 199 R CA 0.290 56.473 56.100 0.138 0.000 0.651 199 R CB -2.100 28.211 30.300 0.018 0.000 1.142 199 R HN 0.923 nan 8.270 nan 0.000 0.441 200 A N 0.919 123.819 122.820 0.133 0.000 2.351 200 A HA 0.172 4.490 4.320 -0.003 0.000 0.257 200 A C 1.051 178.685 177.584 0.084 0.000 1.087 200 A CA 0.059 52.158 52.037 0.103 0.000 0.798 200 A CB 0.353 19.422 19.000 0.115 0.000 1.033 200 A HN 0.573 nan 8.150 nan 0.000 0.488 201 D N -0.050 120.382 120.400 0.053 0.000 2.104 201 D HA -0.077 4.561 4.640 -0.003 0.000 0.194 201 D C 0.137 176.451 176.300 0.024 0.000 0.994 201 D CA 1.688 55.700 54.000 0.018 0.000 0.830 201 D CB -0.030 40.774 40.800 0.006 0.000 0.959 201 D HN 0.242 nan 8.370 nan 0.000 0.452 202 V N 0.920 120.853 119.914 0.030 0.000 2.444 202 V HA 0.309 4.428 4.120 -0.003 0.000 0.294 202 V C -0.288 175.830 176.094 0.040 0.000 1.022 202 V CA -0.455 61.858 62.300 0.021 0.000 0.850 202 V CB 2.030 33.840 31.823 -0.022 0.000 0.992 202 V HN -0.096 nan 8.190 nan 0.000 0.426 203 T N 6.720 121.295 114.554 0.036 0.000 2.949 203 T HA 0.711 5.059 4.350 -0.003 0.000 0.300 203 T C -0.743 173.947 174.700 -0.017 0.000 0.988 203 T CA -0.320 61.794 62.100 0.023 0.000 0.993 203 T CB 0.943 69.829 68.868 0.029 0.000 0.984 203 T HN 0.393 nan 8.240 nan 0.000 0.442 204 L N 2.432 123.663 121.223 0.014 0.000 2.431 204 L HA 0.928 5.266 4.340 -0.003 0.000 0.266 204 L C 0.488 177.405 176.870 0.078 0.000 0.978 204 L CA -0.665 54.202 54.840 0.044 0.000 0.822 204 L CB 2.261 44.440 42.059 0.200 0.000 1.310 204 L HN 0.899 nan 8.230 nan 0.000 0.409 205 G N 0.927 109.761 108.800 0.057 0.000 2.360 205 G HA2 0.458 4.416 3.960 -0.003 0.000 0.276 205 G HA3 0.458 4.416 3.960 -0.003 0.000 0.276 205 G C -0.852 174.078 174.900 0.050 0.000 1.256 205 G CA 0.021 45.182 45.100 0.100 0.000 0.890 205 G HN 0.820 nan 8.290 nan 0.000 0.486 206 G N -1.869 106.964 108.800 0.054 0.000 2.695 206 G HA2 0.611 4.569 3.960 -0.003 0.000 0.213 206 G HA3 0.611 4.569 3.960 -0.003 0.000 0.213 206 G C 1.114 176.033 174.900 0.032 0.000 1.406 206 G CA 0.614 45.739 45.100 0.042 0.000 1.049 206 G HN 2.388 nan 8.290 nan 0.000 0.573 207 G N -1.680 107.162 108.800 0.069 0.000 2.212 207 G HA2 0.149 4.107 3.960 -0.003 0.000 0.255 207 G HA3 0.149 4.107 3.960 -0.003 0.000 0.255 207 G C 1.049 176.070 174.900 0.201 0.000 1.062 207 G CA 0.992 46.167 45.100 0.125 0.000 0.815 207 G HN 1.532 nan 8.290 nan 0.000 0.497 208 A N -0.243 122.635 122.820 0.098 0.000 1.930 208 A HA 0.118 4.436 4.320 -0.003 0.000 0.217 208 A C 2.213 179.919 177.584 0.204 0.000 1.175 208 A CA 2.218 54.306 52.037 0.086 0.000 0.627 208 A CB -0.352 18.619 19.000 -0.048 0.000 0.815 208 A HN 0.579 nan 8.150 nan 0.000 0.443 209 K N -0.922 119.561 120.400 0.139 0.000 2.097 209 K HA -0.229 4.090 4.320 -0.003 0.000 0.214 209 K C 1.900 178.573 176.600 0.121 0.000 1.052 209 K CA 2.224 58.579 56.287 0.113 0.000 0.932 209 K CB -0.366 32.189 32.500 0.091 0.000 0.716 209 K HN 0.512 nan 8.250 nan 0.000 0.455 210 T N 0.085 114.719 114.554 0.134 0.000 2.995 210 T HA -0.050 4.298 4.350 -0.003 0.000 0.269 210 T C 1.179 175.842 174.700 -0.062 0.000 1.091 210 T CA 0.798 62.910 62.100 0.020 0.000 1.128 210 T CB -0.159 68.690 68.868 -0.031 0.000 0.891 210 T HN 0.136 nan 8.240 nan 0.000 0.492 211 F N 1.368 121.293 119.950 -0.040 0.000 2.771 211 F HA 0.225 4.750 4.527 -0.003 0.000 0.299 211 F C 2.243 178.018 175.800 -0.042 0.000 1.177 211 F CA -0.039 57.923 58.000 -0.063 0.000 1.450 211 F CB -0.442 38.499 39.000 -0.098 0.000 1.114 211 F HN 0.141 nan 8.300 nan 0.000 0.587 212 A N -0.851 122.041 122.820 0.120 0.000 2.123 212 A HA 0.002 4.320 4.320 -0.003 0.000 0.214 212 A C 1.137 178.743 177.584 0.037 0.000 1.152 212 A CA 0.083 52.162 52.037 0.069 0.000 0.728 212 A CB -0.404 18.630 19.000 0.056 0.000 0.814 212 A HN 0.245 nan 8.150 nan 0.000 0.464 213 E N 0.736 120.945 120.200 0.014 0.000 2.408 213 E HA 0.264 4.612 4.350 -0.003 0.000 0.259 213 E C 0.019 176.622 176.600 0.004 0.000 1.110 213 E CA 0.550 56.949 56.400 -0.001 0.000 0.929 213 E CB 0.472 30.158 29.700 -0.024 0.000 0.971 213 E HN 0.418 nan 8.360 nan 0.000 0.438 214 T N -1.980 112.581 114.554 0.011 0.000 2.855 214 T HA 0.585 4.934 4.350 -0.003 0.000 0.281 214 T C -0.198 174.517 174.700 0.026 0.000 1.007 214 T CA -1.045 61.070 62.100 0.025 0.000 1.009 214 T CB 1.588 70.474 68.868 0.030 0.000 0.983 214 T HN 0.471 nan 8.240 nan 0.000 0.455 215 A N 2.627 125.475 122.820 0.046 0.000 2.488 215 A HA 0.449 4.767 4.320 -0.003 0.000 0.249 215 A C 1.606 179.219 177.584 0.048 0.000 1.083 215 A CA 0.058 52.128 52.037 0.056 0.000 0.768 215 A CB -0.136 18.927 19.000 0.105 0.000 1.017 215 A HN 1.224 nan 8.150 nan 0.000 0.496 216 T N -0.460 114.116 114.554 0.036 0.000 3.067 216 T HA 0.476 4.824 4.350 -0.003 0.000 0.261 216 T C 0.620 175.337 174.700 0.029 0.000 1.110 216 T CA 1.057 63.173 62.100 0.027 0.000 1.113 216 T CB -0.233 68.647 68.868 0.019 0.000 0.917 216 T HN 1.737 nan 8.240 nan 0.000 0.499 217 A N -0.749 122.096 122.820 0.042 0.000 2.515 217 A HA 0.793 5.111 4.320 -0.003 0.000 0.299 217 A C 0.417 178.036 177.584 0.059 0.000 1.179 217 A CA -0.258 51.801 52.037 0.037 0.000 0.656 217 A CB 0.595 19.611 19.000 0.028 0.000 1.306 217 A HN 1.538 nan 8.150 nan 0.000 0.459 218 G N -0.712 108.111 108.800 0.038 0.000 2.828 218 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.463 218 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.463 218 G C 0.559 175.438 174.900 -0.035 0.000 1.394 218 G CA 1.034 46.156 45.100 0.036 0.000 0.862 218 G HN 1.565 nan 8.290 nan 0.000 0.540 219 E N -0.870 119.224 120.200 -0.176 0.000 2.108 219 E HA -0.170 4.179 4.350 -0.003 0.000 0.203 219 E C 1.544 177.836 176.600 -0.514 0.000 1.022 219 E CA 2.356 58.430 56.400 -0.543 0.000 0.823 219 E CB -0.120 28.836 29.700 -1.240 0.000 0.744 219 E HN 0.572 nan 8.360 nan 0.000 0.456 220 W N 1.961 123.271 121.300 0.017 0.000 3.400 220 W HA 0.139 4.798 4.660 -0.001 0.000 0.347 220 W C 0.604 177.131 176.519 0.012 0.000 1.218 220 W CA -0.497 56.859 57.345 0.018 0.000 1.837 220 W CB -0.621 28.855 29.460 0.026 0.000 1.067 220 W HN 0.277 nan 8.180 nan 0.000 0.701 221 Q N 0.256 120.127 119.800 0.119 0.000 2.394 221 Q HA 0.101 4.439 4.340 -0.003 0.000 0.303 221 Q C 1.605 177.651 176.000 0.076 0.000 1.117 221 Q CA 2.060 57.913 55.803 0.082 0.000 0.966 221 Q CB 0.461 29.218 28.738 0.031 0.000 1.275 221 Q HN 0.422 nan 8.270 nan 0.000 0.429 222 G N 2.082 110.920 108.800 0.062 0.000 2.238 222 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.270 222 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.270 222 G C -0.391 174.548 174.900 0.064 0.000 0.977 222 G CA 1.148 46.279 45.100 0.051 0.000 0.639 222 G HN 0.691 nan 8.290 nan 0.000 0.544 223 K N 0.329 120.788 120.400 0.097 0.000 2.185 223 K HA 0.691 5.010 4.320 -0.003 0.000 0.240 223 K C 0.515 177.169 176.600 0.089 0.000 0.983 223 K CA -0.260 56.087 56.287 0.100 0.000 0.873 223 K CB 1.157 33.738 32.500 0.136 0.000 1.118 223 K HN 0.320 nan 8.250 nan 0.000 0.441 224 T N -1.323 113.273 114.554 0.069 0.000 2.856 224 T HA 0.106 4.454 4.350 -0.003 0.000 0.306 224 T C 1.424 176.153 174.700 0.047 0.000 1.062 224 T CA -0.628 61.504 62.100 0.054 0.000 1.083 224 T CB 0.223 69.122 68.868 0.052 0.000 0.984 224 T HN 0.577 nan 8.240 nan 0.000 0.542 225 L N 0.284 121.526 121.223 0.031 0.000 2.083 225 L HA -0.043 4.295 4.340 -0.003 0.000 0.209 225 L C 3.138 180.067 176.870 0.097 0.000 1.083 225 L CA 1.545 56.390 54.840 0.009 0.000 0.752 225 L CB -0.671 41.324 42.059 -0.106 0.000 0.899 225 L HN 0.773 nan 8.230 nan 0.000 0.433 226 R N 0.745 121.330 120.500 0.142 0.000 2.073 226 R HA -0.185 4.154 4.340 -0.003 0.000 0.234 226 R C 2.165 178.470 176.300 0.008 0.000 1.134 226 R CA 1.623 57.762 56.100 0.066 0.000 0.952 226 R CB -0.055 30.262 30.300 0.028 0.000 0.850 226 R HN 0.344 nan 8.270 nan 0.000 0.433 227 E N 0.115 120.330 120.200 0.026 0.000 2.058 227 E HA -0.295 4.053 4.350 -0.003 0.000 0.194 227 E C 2.046 178.648 176.600 0.003 0.000 0.997 227 E CA 1.599 58.019 56.400 0.033 0.000 0.801 227 E CB -0.108 29.632 29.700 0.066 0.000 0.746 227 E HN 0.443 nan 8.360 nan 0.000 0.450 228 Q N 0.691 120.461 119.800 -0.050 0.000 2.112 228 Q HA -0.266 4.072 4.340 -0.003 0.000 0.206 228 Q C 2.130 177.946 176.000 -0.307 0.000 0.987 228 Q CA 1.797 57.414 55.803 -0.309 0.000 0.858 228 Q CB -0.194 28.317 28.738 -0.378 0.000 0.905 228 Q HN 0.267 nan 8.270 nan 0.000 0.420 229 A N 0.724 123.453 122.820 -0.152 0.000 1.865 229 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 229 A C 2.007 179.633 177.584 0.070 0.000 1.191 229 A CA 1.811 53.805 52.037 -0.071 0.000 0.623 229 A CB -0.712 18.178 19.000 -0.183 0.000 0.826 229 A HN 0.607 nan 8.150 nan 0.000 0.444 230 Q N -0.772 119.038 119.800 0.016 0.000 2.084 230 Q HA -0.093 4.246 4.340 -0.003 0.000 0.202 230 Q C 2.349 178.381 176.000 0.053 0.000 0.978 230 Q CA 1.248 57.075 55.803 0.041 0.000 0.844 230 Q CB -0.410 28.341 28.738 0.021 0.000 0.898 230 Q HN 0.678 nan 8.270 nan 0.000 0.426 231 A N 1.303 124.150 122.820 0.046 0.000 2.076 231 A HA -0.173 4.146 4.320 -0.003 0.000 0.220 231 A C 1.745 179.390 177.584 0.102 0.000 1.160 231 A CA 1.140 53.241 52.037 0.107 0.000 0.653 231 A CB -0.241 18.882 19.000 0.205 0.000 0.801 231 A HN 0.220 nan 8.150 nan 0.000 0.455 232 R N -1.824 118.686 120.500 0.018 0.000 2.334 232 R HA 0.289 4.628 4.340 -0.003 0.000 0.216 232 R C 1.208 177.482 176.300 -0.043 0.000 0.905 232 R CA 0.531 56.631 56.100 0.000 0.000 1.064 232 R CB 0.175 30.418 30.300 -0.095 0.000 1.046 232 R HN 0.614 nan 8.270 nan 0.000 0.508 233 G N -0.090 108.702 108.800 -0.013 0.000 2.179 233 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.220 233 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.220 233 G C -0.170 174.664 174.900 -0.109 0.000 0.990 233 G CA -0.511 44.547 45.100 -0.071 0.000 0.646 233 G HN 0.223 nan 8.290 nan 0.000 0.517 234 Y N 1.725 121.992 120.300 -0.056 0.000 2.480 234 Y HA 0.398 4.946 4.550 -0.003 0.000 0.338 234 Y C 1.355 177.216 175.900 -0.065 0.000 1.220 234 Y CA 0.657 58.718 58.100 -0.065 0.000 1.430 234 Y CB 0.545 38.953 38.460 -0.087 0.000 1.311 234 Y HN 0.358 nan 8.280 nan 0.000 0.575 235 Q N 3.670 123.531 119.800 0.101 0.000 2.368 235 Q HA 0.388 4.727 4.340 -0.003 0.000 0.256 235 Q C -1.346 174.654 176.000 0.000 0.000 0.980 235 Q CA -0.576 55.246 55.803 0.031 0.000 0.887 235 Q CB 1.216 29.957 28.738 0.006 0.000 1.221 235 Q HN 0.393 nan 8.270 nan 0.000 0.458 236 L N 4.138 125.338 121.223 -0.038 0.000 2.261 236 L HA 0.363 4.701 4.340 -0.003 0.000 0.289 236 L C 0.097 176.905 176.870 -0.103 0.000 1.059 236 L CA -0.525 54.248 54.840 -0.112 0.000 0.816 236 L CB 0.662 42.639 42.059 -0.136 0.000 1.191 236 L HN 0.528 nan 8.230 nan 0.000 0.431 237 V N 1.479 121.312 119.914 -0.136 0.000 2.667 237 V HA 0.731 4.849 4.120 -0.003 0.000 0.308 237 V C 0.515 176.505 176.094 -0.173 0.000 1.048 237 V CA -0.173 62.076 62.300 -0.086 0.000 0.928 237 V CB 1.900 33.728 31.823 0.009 0.000 1.004 237 V HN 0.807 nan 8.190 nan 0.000 0.444 238 S N 0.454 116.135 115.700 -0.031 0.000 2.787 238 S HA 0.357 4.826 4.470 -0.003 0.000 0.255 238 S C -0.149 174.604 174.600 0.254 0.000 1.051 238 S CA 0.320 58.503 58.200 -0.028 0.000 1.124 238 S CB -0.402 62.769 63.200 -0.049 0.000 1.104 238 S HN 1.214 nan 8.310 nan 0.000 0.623 239 D N -0.563 120.034 120.400 0.329 0.000 2.643 239 D HA 0.706 5.344 4.640 -0.003 0.000 0.283 239 D C 0.959 177.337 176.300 0.130 0.000 1.242 239 D CA -0.301 53.844 54.000 0.241 0.000 0.863 239 D CB 0.786 41.648 40.800 0.104 0.000 1.382 239 D HN 0.013 nan 8.370 nan 0.000 0.444 240 A N 0.337 123.133 122.820 -0.041 0.000 1.883 240 A HA 0.073 4.392 4.320 -0.003 0.000 0.217 240 A C 2.166 179.732 177.584 -0.029 0.000 1.186 240 A CA 2.809 54.786 52.037 -0.100 0.000 0.624 240 A CB -1.435 17.487 19.000 -0.131 0.000 0.822 240 A HN 0.779 nan 8.150 nan 0.000 0.444 241 A N 0.059 122.875 122.820 -0.006 0.000 1.873 241 A HA -0.066 4.252 4.320 -0.003 0.000 0.215 241 A C 2.464 180.058 177.584 0.016 0.000 1.186 241 A CA 2.231 54.269 52.037 0.000 0.000 0.616 241 A CB -1.030 17.971 19.000 0.001 0.000 0.823 241 A HN 0.735 nan 8.150 nan 0.000 0.442 242 S N 0.266 115.989 115.700 0.038 0.000 2.370 242 S HA -0.207 4.261 4.470 -0.003 0.000 0.226 242 S C 1.822 176.455 174.600 0.056 0.000 1.033 242 S CA 1.511 59.738 58.200 0.044 0.000 1.011 242 S CB -0.744 62.487 63.200 0.051 0.000 0.852 242 S HN 0.517 nan 8.310 nan 0.000 0.457 243 L N 2.461 123.742 121.223 0.097 0.000 2.083 243 L HA 0.008 4.346 4.340 -0.003 0.000 0.209 243 L C 1.762 178.652 176.870 0.033 0.000 1.083 243 L CA 1.738 56.640 54.840 0.103 0.000 0.752 243 L CB -1.153 40.995 42.059 0.148 0.000 0.899 243 L HN 0.094 nan 8.230 nan 0.000 0.433 244 N N -0.843 117.862 118.700 0.009 0.000 2.244 244 N HA -0.122 4.616 4.740 -0.003 0.000 0.183 244 N C 1.965 177.472 175.510 -0.004 0.000 1.016 244 N CA 1.227 54.271 53.050 -0.009 0.000 0.866 244 N CB -0.197 38.280 38.487 -0.017 0.000 0.980 244 N HN 0.329 nan 8.380 nan 0.000 0.430 245 S N -0.239 115.463 115.700 0.003 0.000 2.402 245 S HA -0.061 4.407 4.470 -0.003 0.000 0.233 245 S C 0.424 175.022 174.600 -0.002 0.000 1.030 245 S CA 0.324 58.525 58.200 0.001 0.000 1.003 245 S CB -0.136 63.067 63.200 0.005 0.000 0.813 245 S HN 0.114 nan 8.310 nan 0.000 0.477 246 V N 2.934 122.848 119.914 -0.000 0.000 2.506 246 V HA 0.005 4.124 4.120 -0.003 0.000 0.296 246 V C 1.504 177.589 176.094 -0.015 0.000 1.004 246 V CA 1.016 63.312 62.300 -0.006 0.000 1.150 246 V CB 0.218 32.040 31.823 -0.002 0.000 0.911 246 V HN 0.590 nan 8.190 nan 0.000 0.476 247 T N 0.465 115.009 114.554 -0.016 0.000 2.978 247 T HA 0.172 4.520 4.350 -0.003 0.000 0.248 247 T C 0.394 175.079 174.700 -0.025 0.000 1.018 247 T CA 0.368 62.457 62.100 -0.019 0.000 1.026 247 T CB 0.374 69.234 68.868 -0.014 0.000 1.032 247 T HN 0.794 nan 8.240 nan 0.000 0.485 248 E N 0.455 120.640 120.200 -0.025 0.000 2.356 248 E HA 0.621 4.970 4.350 -0.003 0.000 0.275 248 E C -2.092 174.488 176.600 -0.033 0.000 0.904 248 E CA -1.225 55.157 56.400 -0.030 0.000 0.757 248 E CB 2.121 31.807 29.700 -0.024 0.000 1.232 248 E HN 0.288 nan 8.360 nan 0.000 0.442 249 A N 3.100 125.895 122.820 -0.041 0.000 2.437 249 A HA 0.697 5.016 4.320 -0.003 0.000 0.293 249 A C -1.226 176.334 177.584 -0.041 0.000 1.038 249 A CA -0.475 51.538 52.037 -0.041 0.000 0.708 249 A CB 0.871 19.844 19.000 -0.045 0.000 1.251 249 A HN 0.871 nan 8.150 nan 0.000 0.409 250 N N 0.566 119.241 118.700 -0.042 0.000 3.378 250 N HA 0.216 4.955 4.740 -0.003 0.000 0.294 250 N C 0.166 175.640 175.510 -0.060 0.000 1.544 250 N CA -0.666 52.361 53.050 -0.039 0.000 0.872 250 N CB 0.292 38.761 38.487 -0.029 0.000 1.670 250 N HN 0.162 nan 8.380 nan 0.000 0.551 251 Q N -0.639 119.130 119.800 -0.050 0.000 2.291 251 Q HA -0.031 4.307 4.340 -0.003 0.000 0.205 251 Q C 0.911 176.855 176.000 -0.094 0.000 0.970 251 Q CA 1.454 57.215 55.803 -0.070 0.000 0.876 251 Q CB -0.191 28.524 28.738 -0.040 0.000 0.935 251 Q HN 0.573 nan 8.270 nan 0.000 0.455 252 Q N 0.680 120.437 119.800 -0.071 0.000 2.062 252 Q HA -0.020 4.319 4.340 -0.003 0.000 0.196 252 Q C 0.337 176.279 176.000 -0.097 0.000 0.967 252 Q CA 1.057 56.819 55.803 -0.069 0.000 0.832 252 Q CB 0.199 28.911 28.738 -0.042 0.000 0.899 252 Q HN 0.199 nan 8.270 nan 0.000 0.442 253 K N 1.327 121.672 120.400 -0.092 0.000 2.762 253 K HA 0.383 4.702 4.320 -0.003 0.000 0.180 253 K C -2.629 173.910 176.600 -0.103 0.000 1.067 253 K CA -1.782 54.447 56.287 -0.096 0.000 0.973 253 K CB 1.570 34.038 32.500 -0.054 0.000 1.290 253 K HN 0.046 nan 8.250 nan 0.000 0.604 254 P HA 0.034 nan 4.420 nan 0.000 0.269 254 P C -0.219 177.081 177.300 0.001 0.000 1.215 254 P CA -0.641 62.384 63.100 -0.125 0.000 0.780 254 P CB 0.813 32.321 31.700 -0.319 0.000 0.898 255 L N 3.184 124.439 121.223 0.054 0.000 2.309 255 L HA 0.562 4.901 4.340 -0.003 0.000 0.282 255 L C -0.943 175.977 176.870 0.082 0.000 1.036 255 L CA -0.655 54.220 54.840 0.058 0.000 0.806 255 L CB 0.904 42.971 42.059 0.014 0.000 1.220 255 L HN 0.182 nan 8.230 nan 0.000 0.429 256 L N 5.011 126.236 121.223 0.004 0.000 2.485 256 L HA 0.721 5.059 4.340 -0.003 0.000 0.260 256 L C -0.376 176.322 176.870 -0.287 0.000 0.998 256 L CA -0.032 54.727 54.840 -0.136 0.000 0.883 256 L CB 1.232 43.155 42.059 -0.226 0.000 1.196 256 L HN 0.680 nan 8.230 nan 0.000 0.443 257 G N 5.186 113.771 108.800 -0.358 0.000 2.319 257 G HA2 0.561 4.519 3.960 -0.003 0.000 0.308 257 G HA3 0.561 4.519 3.960 -0.003 0.000 0.308 257 G C -0.837 173.493 174.900 -0.951 0.000 1.117 257 G CA -0.404 44.247 45.100 -0.749 0.000 0.903 257 G HN 0.534 nan 8.290 nan 0.000 0.436 258 L N 3.341 124.013 121.223 -0.918 0.000 2.435 258 L HA 0.289 4.627 4.340 -0.003 0.000 0.253 258 L C 0.144 176.716 176.870 -0.497 0.000 1.087 258 L CA -0.651 53.809 54.840 -0.634 0.000 0.950 258 L CB 0.671 42.418 42.059 -0.520 0.000 1.304 258 L HN 0.520 nan 8.230 nan 0.000 0.453 259 F N 1.136 121.045 119.950 -0.070 0.000 2.748 259 F HA 0.330 4.856 4.527 -0.002 0.000 0.299 259 F C 1.273 177.055 175.800 -0.030 0.000 1.154 259 F CA -0.061 57.911 58.000 -0.046 0.000 1.446 259 F CB -0.108 38.868 39.000 -0.039 0.000 1.112 259 F HN 0.442 nan 8.300 nan 0.000 0.584 260 A N -0.838 122.029 122.820 0.079 0.000 2.586 260 A HA 0.453 4.771 4.320 -0.003 0.000 0.291 260 A C -0.044 177.561 177.584 0.036 0.000 1.062 260 A CA -0.676 51.399 52.037 0.062 0.000 0.666 260 A CB 0.271 19.320 19.000 0.081 0.000 1.281 260 A HN -0.089 nan 8.150 nan 0.000 0.421 261 D N 0.273 120.698 120.400 0.041 0.000 2.123 261 D HA 0.144 4.782 4.640 -0.003 0.000 0.200 261 D C 1.484 177.827 176.300 0.071 0.000 0.976 261 D CA 2.346 56.375 54.000 0.049 0.000 0.831 261 D CB 0.016 40.843 40.800 0.044 0.000 0.974 261 D HN 0.704 nan 8.370 nan 0.000 0.469 262 G N -0.230 108.610 108.800 0.068 0.000 3.271 262 G HA2 0.148 4.107 3.960 -0.003 0.000 0.174 262 G HA3 0.148 4.107 3.960 -0.003 0.000 0.174 262 G C 0.131 175.078 174.900 0.078 0.000 1.385 262 G CA -0.384 44.764 45.100 0.080 0.000 0.979 262 G HN 0.001 nan 8.290 nan 0.000 0.610 263 N N 0.687 119.430 118.700 0.072 0.000 2.524 263 N HA 0.271 5.010 4.740 -0.003 0.000 0.283 263 N C 0.333 175.879 175.510 0.060 0.000 1.142 263 N CA -0.115 52.976 53.050 0.067 0.000 0.984 263 N CB 1.203 39.728 38.487 0.064 0.000 1.155 263 N HN 0.289 nan 8.380 nan 0.000 0.467 264 M N 1.824 121.461 119.600 0.062 0.000 2.240 264 M HA 0.110 4.588 4.480 -0.003 0.000 0.317 264 M C -1.806 174.515 176.300 0.034 0.000 1.087 264 M CA -0.823 54.510 55.300 0.055 0.000 1.176 264 M CB -0.231 32.402 32.600 0.055 0.000 1.439 264 M HN 0.243 nan 8.290 nan 0.000 0.452 265 P HA 0.181 nan 4.420 nan 0.000 0.275 265 P C -0.755 176.552 177.300 0.010 0.000 1.228 265 P CA -0.520 62.594 63.100 0.022 0.000 0.786 265 P CB 0.412 32.127 31.700 0.025 0.000 0.927 266 V N 1.163 121.086 119.914 0.014 0.000 2.811 266 V HA 0.209 4.327 4.120 -0.003 0.000 0.302 266 V C 1.804 177.910 176.094 0.019 0.000 1.063 266 V CA -0.254 62.047 62.300 0.001 0.000 1.088 266 V CB 0.433 32.257 31.823 0.003 0.000 0.982 266 V HN 0.556 nan 8.190 nan 0.000 0.485 267 R N 1.974 122.461 120.500 -0.023 0.000 2.066 267 R HA 0.021 4.359 4.340 -0.003 0.000 0.232 267 R C -0.111 176.360 176.300 0.286 0.000 1.131 267 R CA 1.243 57.355 56.100 0.021 0.000 0.955 267 R CB 0.122 30.288 30.300 -0.223 0.000 0.851 267 R HN 0.769 nan 8.270 nan 0.000 0.432 268 W N 0.353 121.645 121.300 -0.013 0.000 2.761 268 W HA 0.489 5.148 4.660 -0.003 0.000 0.340 268 W C -0.703 175.804 176.519 -0.020 0.000 1.072 268 W CA -0.907 56.429 57.345 -0.014 0.000 1.215 268 W CB 0.626 30.072 29.460 -0.023 0.000 1.420 268 W HN -0.096 nan 8.180 nan 0.000 0.519 269 L N 1.692 123.042 121.223 0.212 0.000 2.341 269 L HA 1.029 5.368 4.340 -0.003 0.000 0.267 269 L C 0.493 177.402 176.870 0.066 0.000 1.009 269 L CA -0.840 54.064 54.840 0.106 0.000 0.819 269 L CB 2.070 44.167 42.059 0.064 0.000 1.323 269 L HN 0.547 nan 8.230 nan 0.000 0.425 270 G N 0.683 109.510 108.800 0.044 0.000 2.576 270 G HA2 0.632 4.591 3.960 -0.003 0.000 0.290 270 G HA3 0.632 4.591 3.960 -0.003 0.000 0.290 270 G C -3.196 171.715 174.900 0.018 0.000 1.442 270 G CA -0.690 44.425 45.100 0.024 0.000 0.792 270 G HN 0.281 nan 8.290 nan 0.000 0.491 271 P HA 0.328 nan 4.420 nan 0.000 0.276 271 P C -0.485 176.816 177.300 0.002 0.000 1.252 271 P CA -0.549 62.558 63.100 0.011 0.000 0.802 271 P CB 1.028 32.738 31.700 0.016 0.000 1.035 272 K N 1.021 121.416 120.400 -0.008 0.000 2.326 272 K HA 0.418 4.736 4.320 -0.003 0.000 0.275 272 K C -0.014 176.577 176.600 -0.016 0.000 1.018 272 K CA -0.503 55.764 56.287 -0.034 0.000 0.962 272 K CB 0.158 32.638 32.500 -0.033 0.000 0.953 272 K HN 0.546 nan 8.250 nan 0.000 0.475 273 A N 2.938 125.735 122.820 -0.039 0.000 2.483 273 A HA 0.212 4.530 4.320 -0.003 0.000 0.238 273 A C -0.003 177.606 177.584 0.041 0.000 1.070 273 A CA 0.304 52.356 52.037 0.025 0.000 0.770 273 A CB -0.029 19.004 19.000 0.056 0.000 1.008 273 A HN 0.861 nan 8.150 nan 0.000 0.497 274 T N -0.804 113.796 114.554 0.078 0.000 2.901 274 T HA 0.495 4.843 4.350 -0.003 0.000 0.293 274 T C -0.481 174.301 174.700 0.137 0.000 1.084 274 T CA -0.558 61.601 62.100 0.098 0.000 1.008 274 T CB 0.733 69.651 68.868 0.084 0.000 1.170 274 T HN 0.633 nan 8.240 nan 0.000 0.509 275 Y N 2.054 122.365 120.300 0.019 0.000 2.729 275 Y HA 0.082 4.631 4.550 -0.003 0.000 0.331 275 Y C 1.357 177.278 175.900 0.036 0.000 1.208 275 Y CA 1.031 59.119 58.100 -0.021 0.000 1.521 275 Y CB -0.620 37.771 38.460 -0.114 0.000 1.233 275 Y HN 1.020 nan 8.280 nan 0.000 0.539 276 H N 1.809 120.586 119.070 -0.489 0.000 2.921 276 H HA -0.241 4.313 4.556 -0.003 0.000 0.281 276 H C 1.548 176.803 175.328 -0.122 0.000 1.165 276 H CA -0.018 55.818 56.048 -0.354 0.000 1.151 276 H CB -1.193 28.316 29.762 -0.421 0.000 1.311 276 H HN 0.988 nan 8.280 nan 0.000 0.361 277 G N 1.262 110.097 108.800 0.059 0.000 2.462 277 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.220 277 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.220 277 G C 1.636 176.562 174.900 0.044 0.000 1.121 277 G CA 1.025 46.161 45.100 0.060 0.000 0.758 277 G HN 0.706 nan 8.290 nan 0.000 0.559 278 N N 0.531 119.249 118.700 0.030 0.000 2.409 278 N HA 0.018 4.756 4.740 -0.003 0.000 0.179 278 N C 1.846 177.354 175.510 -0.005 0.000 1.032 278 N CA 0.733 53.793 53.050 0.016 0.000 0.898 278 N CB -0.115 38.377 38.487 0.008 0.000 0.971 278 N HN 0.385 nan 8.380 nan 0.000 0.441 279 I N 1.116 121.674 120.570 -0.021 0.000 2.556 279 I HA -0.040 4.128 4.170 -0.003 0.000 0.251 279 I C 1.479 177.594 176.117 -0.004 0.000 1.105 279 I CA 0.765 62.041 61.300 -0.039 0.000 1.436 279 I CB -0.050 37.884 38.000 -0.111 0.000 1.139 279 I HN -0.144 nan 8.210 nan 0.000 0.438 280 D N 0.953 121.367 120.400 0.023 0.000 2.289 280 D HA 0.034 4.673 4.640 -0.003 0.000 0.207 280 D C 0.605 176.926 176.300 0.035 0.000 0.966 280 D CA 0.898 54.922 54.000 0.039 0.000 0.868 280 D CB 0.232 41.073 40.800 0.069 0.000 0.943 280 D HN 0.278 nan 8.370 nan 0.000 0.514 281 K N 0.939 121.359 120.400 0.033 0.000 2.340 281 K HA 0.407 4.725 4.320 -0.003 0.000 0.244 281 K C -2.541 174.075 176.600 0.026 0.000 0.973 281 K CA -1.750 54.556 56.287 0.031 0.000 0.828 281 K CB 1.983 34.505 32.500 0.037 0.000 1.226 281 K HN -0.147 nan 8.250 nan 0.000 0.437 282 P HA 0.042 nan 4.420 nan 0.000 0.272 282 P C -0.709 176.608 177.300 0.029 0.000 1.223 282 P CA -0.271 62.842 63.100 0.022 0.000 0.784 282 P CB 0.446 32.157 31.700 0.018 0.000 0.923 283 A N 2.395 125.233 122.820 0.029 0.000 2.498 283 A HA 0.249 4.567 4.320 -0.003 0.000 0.239 283 A C 0.216 177.828 177.584 0.047 0.000 1.068 283 A CA -0.113 51.949 52.037 0.042 0.000 0.766 283 A CB -0.238 18.786 19.000 0.039 0.000 1.003 283 A HN 0.380 nan 8.150 nan 0.000 0.497 284 V N 2.186 122.142 119.914 0.069 0.000 2.532 284 V HA 0.482 4.600 4.120 -0.003 0.000 0.295 284 V C 0.453 176.613 176.094 0.109 0.000 1.041 284 V CA -0.270 62.072 62.300 0.070 0.000 0.926 284 V CB 1.845 33.705 31.823 0.062 0.000 0.992 284 V HN 0.945 nan 8.190 nan 0.000 0.457 285 T N 3.114 117.711 114.554 0.072 0.000 2.792 285 T HA 0.312 4.660 4.350 -0.003 0.000 0.280 285 T C -0.160 174.554 174.700 0.023 0.000 0.990 285 T CA -0.296 61.855 62.100 0.086 0.000 0.960 285 T CB 0.819 69.697 68.868 0.016 0.000 0.939 285 T HN 0.751 nan 8.240 nan 0.000 0.439 286 c N 3.194 121.799 118.600 0.010 0.000 2.652 286 c HA 0.436 5.004 4.570 -0.003 0.000 0.412 286 c C 1.214 175.149 174.090 -0.259 0.000 1.294 286 c CA -0.486 55.753 56.329 -0.150 0.000 2.127 286 c CB -0.345 41.995 42.510 -0.284 0.000 2.691 286 c HN 0.802 nan 8.230 nan 0.000 0.615 287 T N 4.774 119.214 114.554 -0.191 0.000 2.758 287 T HA 0.375 4.723 4.350 -0.003 0.000 0.285 287 T C -2.466 172.150 174.700 -0.140 0.000 0.981 287 T CA -0.599 61.409 62.100 -0.153 0.000 0.965 287 T CB 1.199 70.036 68.868 -0.052 0.000 0.927 287 T HN 0.464 nan 8.240 nan 0.000 0.448 288 P HA 0.114 nan 4.420 nan 0.000 0.269 288 P C -0.226 177.118 177.300 0.074 0.000 1.209 288 P CA -0.548 62.565 63.100 0.021 0.000 0.776 288 P CB 0.431 32.142 31.700 0.019 0.000 0.876 289 N N 3.731 122.513 118.700 0.137 0.000 2.420 289 N HA 0.079 4.817 4.740 -0.003 0.000 0.262 289 N C -1.639 173.906 175.510 0.059 0.000 1.144 289 N CA -2.001 51.101 53.050 0.088 0.000 0.952 289 N CB 0.178 38.723 38.487 0.096 0.000 1.081 289 N HN 0.164 nan 8.380 nan 0.000 0.480 290 P HA -0.062 nan 4.420 nan 0.000 0.226 290 P C -0.042 177.273 177.300 0.025 0.000 1.153 290 P CA 1.233 64.349 63.100 0.027 0.000 0.777 290 P CB 0.260 31.971 31.700 0.018 0.000 0.794 291 Q N -0.524 119.293 119.800 0.028 0.000 2.189 291 Q HA 0.165 4.503 4.340 -0.003 0.000 0.221 291 Q C 1.703 177.717 176.000 0.024 0.000 0.848 291 Q CA -0.294 55.523 55.803 0.024 0.000 1.007 291 Q CB 0.000 28.752 28.738 0.022 0.000 1.116 291 Q HN 0.387 nan 8.270 nan 0.000 0.481 292 R N 0.217 120.734 120.500 0.028 0.000 2.115 292 R HA -0.002 4.336 4.340 -0.003 0.000 0.226 292 R C 0.126 176.429 176.300 0.006 0.000 1.100 292 R CA 0.579 56.691 56.100 0.021 0.000 0.980 292 R CB -0.296 30.023 30.300 0.031 0.000 0.875 292 R HN 0.076 nan 8.270 nan 0.000 0.445 293 N N -0.370 118.333 118.700 0.005 0.000 4.518 293 N HA -0.133 4.606 4.740 -0.003 0.000 0.343 293 N C -0.772 174.728 175.510 -0.017 0.000 2.025 293 N CA 0.741 53.789 53.050 -0.003 0.000 2.870 293 N CB -0.687 37.800 38.487 -0.000 0.000 0.383 293 N HN 0.310 nan 8.380 nan 0.000 0.733 294 D N -0.208 120.182 120.400 -0.015 0.000 2.333 294 D HA 0.027 4.665 4.640 -0.003 0.000 0.208 294 D C 1.089 177.367 176.300 -0.037 0.000 0.984 294 D CA 1.288 55.274 54.000 -0.024 0.000 0.873 294 D CB 0.150 40.942 40.800 -0.014 0.000 0.935 294 D HN 0.518 nan 8.370 nan 0.000 0.521 295 S N -0.432 115.250 115.700 -0.030 0.000 2.575 295 S HA 0.097 4.565 4.470 -0.003 0.000 0.215 295 S C 0.568 175.136 174.600 -0.054 0.000 0.966 295 S CA -0.366 57.817 58.200 -0.028 0.000 0.911 295 S CB 0.488 63.687 63.200 -0.001 0.000 0.780 295 S HN -0.144 nan 8.310 nan 0.000 0.514 296 V N 4.341 124.204 119.914 -0.085 0.000 2.357 296 V HA 0.462 4.581 4.120 -0.003 0.000 0.284 296 V C -2.387 173.563 176.094 -0.241 0.000 1.018 296 V CA -2.273 59.934 62.300 -0.155 0.000 0.841 296 V CB 1.301 33.077 31.823 -0.079 0.000 0.991 296 V HN 0.211 nan 8.190 nan 0.000 0.437 297 P HA 0.171 nan 4.420 nan 0.000 0.271 297 P C 0.142 177.273 177.300 -0.282 0.000 1.216 297 P CA 0.128 62.995 63.100 -0.387 0.000 0.776 297 P CB 0.718 32.049 31.700 -0.615 0.000 0.881 298 T N -0.121 114.323 114.554 -0.183 0.000 2.788 298 T HA 0.118 4.466 4.350 -0.003 0.000 0.280 298 T C 1.264 175.884 174.700 -0.134 0.000 0.984 298 T CA -0.711 61.307 62.100 -0.136 0.000 0.972 298 T CB 0.299 69.108 68.868 -0.098 0.000 1.039 298 T HN 0.187 nan 8.240 nan 0.000 0.530 299 L N 1.015 122.173 121.223 -0.109 0.000 2.083 299 L HA 0.133 4.471 4.340 -0.003 0.000 0.209 299 L C 2.694 179.507 176.870 -0.094 0.000 1.083 299 L CA 2.176 56.959 54.840 -0.095 0.000 0.752 299 L CB -1.451 40.553 42.059 -0.093 0.000 0.899 299 L HN 0.916 nan 8.230 nan 0.000 0.433 300 A N -1.330 121.433 122.820 -0.095 0.000 1.969 300 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 300 A C 2.164 179.699 177.584 -0.083 0.000 1.169 300 A CA 1.593 53.579 52.037 -0.084 0.000 0.635 300 A CB -0.416 18.539 19.000 -0.075 0.000 0.810 300 A HN 0.651 nan 8.150 nan 0.000 0.445 301 Q N -0.873 118.870 119.800 -0.095 0.000 2.049 301 Q HA -0.060 4.278 4.340 -0.003 0.000 0.198 301 Q C 2.196 178.133 176.000 -0.104 0.000 0.971 301 Q CA 1.498 57.240 55.803 -0.101 0.000 0.833 301 Q CB -0.286 28.377 28.738 -0.126 0.000 0.896 301 Q HN 0.697 nan 8.270 nan 0.000 0.434 302 M N 0.105 119.636 119.600 -0.115 0.000 2.149 302 M HA -0.157 4.321 4.480 -0.003 0.000 0.261 302 M C 2.142 178.399 176.300 -0.071 0.000 1.064 302 M CA 1.319 56.571 55.300 -0.079 0.000 1.102 302 M CB -0.481 32.089 32.600 -0.050 0.000 1.369 302 M HN 0.190 nan 8.290 nan 0.000 0.408 303 T N 0.113 114.619 114.554 -0.080 0.000 2.674 303 T HA -0.167 4.181 4.350 -0.003 0.000 0.265 303 T C 1.453 176.088 174.700 -0.108 0.000 1.039 303 T CA 1.582 63.629 62.100 -0.088 0.000 1.150 303 T CB -0.376 68.443 68.868 -0.082 0.000 0.864 303 T HN 0.321 nan 8.240 nan 0.000 0.427 304 D N 0.509 120.853 120.400 -0.094 0.000 2.104 304 D HA -0.068 4.571 4.640 -0.003 0.000 0.194 304 D C 2.219 178.450 176.300 -0.115 0.000 0.994 304 D CA 1.136 55.079 54.000 -0.094 0.000 0.830 304 D CB -0.171 40.590 40.800 -0.066 0.000 0.959 304 D HN 0.208 nan 8.370 nan 0.000 0.452 305 K N 0.520 120.860 120.400 -0.099 0.000 2.057 305 K HA -0.004 4.315 4.320 -0.003 0.000 0.206 305 K C 1.862 178.383 176.600 -0.132 0.000 1.050 305 K CA 1.350 57.580 56.287 -0.094 0.000 0.935 305 K CB -0.420 32.043 32.500 -0.062 0.000 0.715 305 K HN 0.026 nan 8.250 nan 0.000 0.439 306 A N 0.757 123.495 122.820 -0.137 0.000 1.883 306 A HA -0.165 4.154 4.320 -0.003 0.000 0.217 306 A C 2.224 179.608 177.584 -0.333 0.000 1.186 306 A CA 1.893 53.819 52.037 -0.186 0.000 0.624 306 A CB -0.752 18.163 19.000 -0.141 0.000 0.822 306 A HN 0.357 nan 8.150 nan 0.000 0.444 307 I N -0.630 119.729 120.570 -0.352 0.000 2.226 307 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 307 I C 2.572 178.387 176.117 -0.504 0.000 1.100 307 I CA 1.754 62.714 61.300 -0.567 0.000 1.374 307 I CB -0.338 37.354 38.000 -0.514 0.000 1.057 307 I HN 0.607 nan 8.210 nan 0.000 0.413 308 E N 1.639 121.665 120.200 -0.290 0.000 2.023 308 E HA -0.249 4.100 4.350 -0.003 0.000 0.196 308 E C 2.336 178.816 176.600 -0.201 0.000 1.003 308 E CA 1.618 57.904 56.400 -0.189 0.000 0.809 308 E CB -0.162 29.471 29.700 -0.112 0.000 0.755 308 E HN 0.437 nan 8.360 nan 0.000 0.449 309 L N 0.515 121.618 121.223 -0.200 0.000 2.017 309 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 309 L C 2.748 179.481 176.870 -0.228 0.000 1.073 309 L CA 1.050 55.787 54.840 -0.171 0.000 0.745 309 L CB -0.475 41.505 42.059 -0.132 0.000 0.894 309 L HN 0.257 nan 8.230 nan 0.000 0.432 310 L N -0.260 120.723 121.223 -0.400 0.000 2.217 310 L HA -0.112 4.226 4.340 -0.003 0.000 0.211 310 L C 2.753 179.344 176.870 -0.465 0.000 1.107 310 L CA 1.078 55.624 54.840 -0.490 0.000 0.783 310 L CB -0.544 40.960 42.059 -0.925 0.000 0.919 310 L HN 0.384 nan 8.230 nan 0.000 0.442 311 S N -0.738 114.664 115.700 -0.496 0.000 2.474 311 S HA -0.148 4.320 4.470 -0.003 0.000 0.235 311 S C 1.829 176.438 174.600 0.014 0.000 0.997 311 S CA 0.593 58.707 58.200 -0.143 0.000 0.949 311 S CB -0.165 62.990 63.200 -0.074 0.000 0.766 311 S HN 0.302 nan 8.310 nan 0.000 0.517 312 K N 1.804 122.177 120.400 -0.045 0.000 2.211 312 K HA 0.091 4.410 4.320 -0.003 0.000 0.203 312 K C 0.856 177.475 176.600 0.032 0.000 1.050 312 K CA 0.410 56.697 56.287 0.000 0.000 0.945 312 K CB -0.221 32.267 32.500 -0.020 0.000 0.732 312 K HN 0.351 nan 8.250 nan 0.000 0.451 313 N N 1.620 120.345 118.700 0.042 0.000 2.434 313 N HA -0.093 4.646 4.740 -0.003 0.000 0.268 313 N C 0.436 176.011 175.510 0.109 0.000 1.256 313 N CA 0.408 53.503 53.050 0.074 0.000 0.914 313 N CB 0.882 39.425 38.487 0.094 0.000 1.088 313 N HN 0.090 nan 8.380 nan 0.000 0.478 314 E N 3.396 123.645 120.200 0.081 0.000 2.150 314 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 314 E C 1.091 177.741 176.600 0.082 0.000 0.985 314 E CA 0.993 57.440 56.400 0.078 0.000 0.814 314 E CB 0.203 29.936 29.700 0.054 0.000 0.752 314 E HN 0.606 nan 8.360 nan 0.000 0.466 315 K N -0.566 119.882 120.400 0.079 0.000 2.217 315 K HA -0.011 4.307 4.320 -0.003 0.000 0.202 315 K C 0.702 177.354 176.600 0.087 0.000 1.051 315 K CA 0.821 57.151 56.287 0.071 0.000 0.952 315 K CB 0.263 32.799 32.500 0.061 0.000 0.736 315 K HN 0.204 nan 8.250 nan 0.000 0.453 316 G N -0.536 108.345 108.800 0.135 0.000 2.353 316 G HA2 0.067 4.025 3.960 -0.003 0.000 0.615 316 G HA3 0.067 4.025 3.960 -0.003 0.000 0.615 316 G C -1.295 173.760 174.900 0.259 0.000 1.280 316 G CA -0.535 44.664 45.100 0.164 0.000 1.000 316 G HN 0.216 nan 8.290 nan 0.000 0.516 317 F N -1.997 117.999 119.950 0.078 0.000 2.645 317 F HA 0.861 5.386 4.527 -0.003 0.000 0.310 317 F C -1.261 174.613 175.800 0.124 0.000 1.102 317 F CA -1.892 56.156 58.000 0.080 0.000 0.952 317 F CB 1.774 40.788 39.000 0.024 0.000 1.326 317 F HN 0.799 nan 8.300 nan 0.000 0.456 318 F N 3.976 124.017 119.950 0.152 0.000 2.467 318 F HA 0.790 5.315 4.527 -0.003 0.000 0.336 318 F C -1.932 174.000 175.800 0.220 0.000 1.123 318 F CA -1.157 56.888 58.000 0.075 0.000 0.964 318 F CB 1.719 40.749 39.000 0.050 0.000 1.136 318 F HN 0.712 nan 8.300 nan 0.000 0.447 319 L N 6.253 127.077 121.223 -0.664 0.000 2.439 319 L HA 0.465 4.803 4.340 -0.003 0.000 0.270 319 L C -1.448 175.027 176.870 -0.659 0.000 0.972 319 L CA -0.246 54.346 54.840 -0.412 0.000 0.836 319 L CB 1.924 43.991 42.059 0.013 0.000 1.255 319 L HN 0.745 nan 8.230 nan 0.000 0.404 320 Q N 3.729 123.299 119.800 -0.383 0.000 2.307 320 Q HA 0.726 5.064 4.340 -0.003 0.000 0.262 320 Q C -1.803 174.156 176.000 -0.067 0.000 0.961 320 Q CA -0.722 54.976 55.803 -0.174 0.000 0.882 320 Q CB 1.794 30.593 28.738 0.102 0.000 1.264 320 Q HN 0.632 nan 8.270 nan 0.000 0.446 321 V N 4.078 123.944 119.914 -0.079 0.000 2.444 321 V HA 0.369 4.488 4.120 -0.003 0.000 0.294 321 V C -0.610 175.455 176.094 -0.049 0.000 1.022 321 V CA -0.728 61.537 62.300 -0.058 0.000 0.850 321 V CB 1.542 33.316 31.823 -0.081 0.000 0.992 321 V HN 0.797 nan 8.190 nan 0.000 0.426 322 E N 3.277 123.468 120.200 -0.016 0.000 2.158 322 E HA 0.553 4.901 4.350 -0.003 0.000 0.271 322 E C 0.131 176.713 176.600 -0.029 0.000 0.911 322 E CA -0.597 55.798 56.400 -0.010 0.000 0.767 322 E CB 1.854 31.582 29.700 0.047 0.000 1.120 322 E HN 0.843 nan 8.360 nan 0.000 0.405 323 G N 3.282 112.047 108.800 -0.058 0.000 3.058 323 G HA2 0.358 4.316 3.960 -0.003 0.000 0.316 323 G HA3 0.358 4.316 3.960 -0.003 0.000 0.316 323 G C 0.653 175.525 174.900 -0.046 0.000 0.951 323 G CA 0.224 45.280 45.100 -0.074 0.000 1.535 323 G HN 0.579 nan 8.290 nan 0.000 0.500 324 A N 1.744 124.557 122.820 -0.010 0.000 1.930 324 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 324 A C 2.449 180.056 177.584 0.038 0.000 1.175 324 A CA 1.843 53.897 52.037 0.029 0.000 0.627 324 A CB -0.068 18.962 19.000 0.050 0.000 0.815 324 A HN 0.479 nan 8.150 nan 0.000 0.443 325 S N -0.428 115.276 115.700 0.008 0.000 2.527 325 S HA 0.100 4.568 4.470 -0.003 0.000 0.222 325 S C 1.569 176.161 174.600 -0.014 0.000 0.985 325 S CA 0.375 58.581 58.200 0.011 0.000 0.921 325 S CB -0.405 62.798 63.200 0.004 0.000 0.772 325 S HN 0.532 nan 8.310 nan 0.000 0.529 326 I N 1.875 122.417 120.570 -0.046 0.000 2.127 326 I HA -0.270 3.899 4.170 -0.003 0.000 0.241 326 I C 2.402 178.478 176.117 -0.068 0.000 1.075 326 I CA 1.778 63.032 61.300 -0.076 0.000 1.334 326 I CB -0.381 37.561 38.000 -0.096 0.000 1.040 326 I HN 0.292 nan 8.210 nan 0.000 0.405 327 D N 0.949 121.349 120.400 -0.000 0.000 2.123 327 D HA -0.217 4.421 4.640 -0.003 0.000 0.196 327 D C 2.094 178.479 176.300 0.141 0.000 0.992 327 D CA 1.551 55.599 54.000 0.080 0.000 0.833 327 D CB 0.080 41.040 40.800 0.267 0.000 0.954 327 D HN 0.248 nan 8.370 nan 0.000 0.455 328 K N -0.469 120.053 120.400 0.204 0.000 2.155 328 K HA -0.066 4.253 4.320 -0.003 0.000 0.203 328 K C 2.244 178.924 176.600 0.134 0.000 1.052 328 K CA 0.719 57.159 56.287 0.255 0.000 0.948 328 K CB -0.011 32.595 32.500 0.177 0.000 0.728 328 K HN 0.186 nan 8.250 nan 0.000 0.448 329 Q N 0.967 120.786 119.800 0.032 0.000 2.245 329 Q HA -0.100 4.238 4.340 -0.003 0.000 0.201 329 Q C 1.524 177.486 176.000 -0.063 0.000 0.955 329 Q CA 1.061 56.856 55.803 -0.013 0.000 0.870 329 Q CB -0.063 28.661 28.738 -0.023 0.000 0.945 329 Q HN 0.335 nan 8.270 nan 0.000 0.461 330 D N 0.062 120.372 120.400 -0.149 0.000 2.117 330 D HA -0.150 4.488 4.640 -0.003 0.000 0.198 330 D C 1.688 177.897 176.300 -0.151 0.000 0.982 330 D CA 0.865 54.712 54.000 -0.256 0.000 0.828 330 D CB 0.201 40.456 40.800 -0.908 0.000 0.967 330 D HN 0.306 nan 8.370 nan 0.000 0.464 331 H N 0.005 119.068 119.070 -0.012 0.000 2.387 331 H HA -0.017 4.537 4.556 -0.003 0.000 0.299 331 H C 1.613 176.952 175.328 0.018 0.000 1.090 331 H CA 1.293 57.438 56.048 0.162 0.000 1.332 331 H CB -0.024 29.852 29.762 0.189 0.000 1.386 331 H HN 0.118 nan 8.280 nan 0.000 0.516 332 A N 0.254 123.118 122.820 0.073 0.000 2.238 332 A HA 0.407 4.726 4.320 -0.003 0.000 0.208 332 A C 1.466 178.932 177.584 -0.196 0.000 1.177 332 A CA 0.723 52.740 52.037 -0.033 0.000 0.804 332 A CB -0.279 18.711 19.000 -0.016 0.000 0.823 332 A HN 0.404 nan 8.150 nan 0.000 0.482 333 A N -0.046 122.511 122.820 -0.439 0.000 2.687 333 A HA -0.182 4.137 4.320 -0.003 0.000 0.299 333 A C 0.193 177.426 177.584 -0.586 0.000 1.497 333 A CA 0.892 52.304 52.037 -1.041 0.000 0.751 333 A CB -2.324 16.233 19.000 -0.738 0.000 1.048 333 A HN 0.568 nan 8.150 nan 0.000 0.464 334 N N -0.406 118.099 118.700 -0.326 0.000 2.800 334 N HA 0.380 5.119 4.740 -0.003 0.000 0.240 334 N C -1.851 173.650 175.510 -0.016 0.000 1.096 334 N CA -1.683 51.295 53.050 -0.119 0.000 0.877 334 N CB 1.105 39.555 38.487 -0.062 0.000 1.138 334 N HN 0.083 nan 8.380 nan 0.000 0.509 335 P HA -0.117 nan 4.420 nan 0.000 0.216 335 P C 1.340 178.654 177.300 0.024 0.000 1.157 335 P CA 1.162 64.326 63.100 0.106 0.000 0.880 335 P CB 0.391 32.160 31.700 0.115 0.000 0.791 336 c N -1.196 117.413 118.600 0.014 0.000 2.429 336 c HA -0.032 4.537 4.570 -0.003 0.000 0.277 336 c C 2.970 177.126 174.090 0.110 0.000 1.262 336 c CA 1.577 57.939 56.329 0.055 0.000 1.733 336 c CB -2.006 40.540 42.510 0.061 0.000 2.010 336 c HN 0.318 nan 8.230 nan 0.000 0.483 337 G N -0.790 108.044 108.800 0.056 0.000 2.408 337 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.217 337 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.217 337 G C 1.582 176.459 174.900 -0.038 0.000 1.150 337 G CA 0.884 45.998 45.100 0.024 0.000 0.776 337 G HN 0.684 nan 8.290 nan 0.000 0.542 338 Q N -0.050 119.734 119.800 -0.028 0.000 2.050 338 Q HA -0.067 4.272 4.340 -0.003 0.000 0.202 338 Q C 2.540 178.482 176.000 -0.097 0.000 0.980 338 Q CA 1.200 56.971 55.803 -0.053 0.000 0.840 338 Q CB -0.231 28.503 28.738 -0.007 0.000 0.898 338 Q HN 0.524 nan 8.270 nan 0.000 0.424 339 I N 0.640 121.163 120.570 -0.079 0.000 2.226 339 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 339 I C 2.384 178.292 176.117 -0.348 0.000 1.100 339 I CA 1.159 62.389 61.300 -0.116 0.000 1.374 339 I CB -0.579 37.398 38.000 -0.037 0.000 1.057 339 I HN 0.379 nan 8.210 nan 0.000 0.413 340 G N 0.329 108.814 108.800 -0.524 0.000 2.422 340 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.218 340 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.218 340 G C 1.507 175.995 174.900 -0.686 0.000 1.146 340 G CA 0.539 44.963 45.100 -1.126 0.000 0.769 340 G HN 0.296 nan 8.290 nan 0.000 0.547 341 E N 0.412 120.383 120.200 -0.382 0.000 2.347 341 E HA -0.032 4.316 4.350 -0.003 0.000 0.196 341 E C 2.567 179.002 176.600 -0.276 0.000 1.008 341 E CA 0.877 57.112 56.400 -0.274 0.000 0.852 341 E CB -0.379 29.220 29.700 -0.169 0.000 0.783 341 E HN 0.361 nan 8.360 nan 0.000 0.505 342 T N 0.676 115.052 114.554 -0.296 0.000 2.894 342 T HA -0.027 4.321 4.350 -0.003 0.000 0.258 342 T C 2.166 176.613 174.700 -0.421 0.000 1.043 342 T CA 0.657 62.569 62.100 -0.314 0.000 1.141 342 T CB -0.068 68.656 68.868 -0.240 0.000 0.873 342 T HN -0.035 nan 8.240 nan 0.000 0.449 343 V N 2.148 121.826 119.914 -0.392 0.000 2.407 343 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 343 V C 2.412 178.324 176.094 -0.304 0.000 1.055 343 V CA 1.951 64.057 62.300 -0.324 0.000 1.049 343 V CB -0.616 31.014 31.823 -0.321 0.000 0.662 343 V HN 0.474 nan 8.190 nan 0.000 0.455 344 D N -0.082 120.119 120.400 -0.332 0.000 2.123 344 D HA -0.197 4.442 4.640 -0.003 0.000 0.196 344 D C 1.940 178.109 176.300 -0.217 0.000 0.992 344 D CA 1.297 55.150 54.000 -0.246 0.000 0.833 344 D CB -0.150 40.504 40.800 -0.244 0.000 0.954 344 D HN 0.304 nan 8.370 nan 0.000 0.455 345 L N 0.463 121.538 121.223 -0.247 0.000 2.093 345 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 345 L C 1.685 178.404 176.870 -0.252 0.000 1.085 345 L CA 1.982 56.684 54.840 -0.229 0.000 0.755 345 L CB -0.831 41.083 42.059 -0.242 0.000 0.904 345 L HN 0.057 nan 8.230 nan 0.000 0.435 346 D N -0.807 119.391 120.400 -0.338 0.000 2.149 346 D HA -0.241 4.397 4.640 -0.003 0.000 0.198 346 D C 1.944 178.126 176.300 -0.197 0.000 0.990 346 D CA 1.548 55.347 54.000 -0.335 0.000 0.839 346 D CB 0.024 40.519 40.800 -0.509 0.000 0.948 346 D HN 0.542 nan 8.370 nan 0.000 0.460 347 E N -0.243 119.863 120.200 -0.157 0.000 2.051 347 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 347 E C 2.186 178.726 176.600 -0.099 0.000 0.991 347 E CA 0.987 57.326 56.400 -0.102 0.000 0.799 347 E CB -0.197 29.452 29.700 -0.085 0.000 0.748 347 E HN 0.404 nan 8.360 nan 0.000 0.449 348 A N 0.819 123.570 122.820 -0.115 0.000 1.933 348 A HA -0.144 4.175 4.320 -0.003 0.000 0.218 348 A C 2.455 179.981 177.584 -0.096 0.000 1.175 348 A CA 1.098 53.075 52.037 -0.100 0.000 0.628 348 A CB -0.565 18.371 19.000 -0.107 0.000 0.814 348 A HN 0.125 nan 8.150 nan 0.000 0.444 349 V N 0.086 119.927 119.914 -0.122 0.000 2.490 349 V HA -0.307 3.811 4.120 -0.003 0.000 0.250 349 V C 2.592 178.629 176.094 -0.095 0.000 1.061 349 V CA 2.151 64.382 62.300 -0.116 0.000 1.064 349 V CB -0.875 30.856 31.823 -0.154 0.000 0.670 349 V HN 0.644 nan 8.190 nan 0.000 0.461 350 Q N -0.580 119.164 119.800 -0.094 0.000 2.079 350 Q HA -0.166 4.172 4.340 -0.003 0.000 0.200 350 Q C 2.554 178.529 176.000 -0.042 0.000 0.974 350 Q CA 1.090 56.851 55.803 -0.071 0.000 0.840 350 Q CB -0.219 28.483 28.738 -0.060 0.000 0.898 350 Q HN 0.494 nan 8.270 nan 0.000 0.430 351 R N 0.574 121.052 120.500 -0.037 0.000 2.073 351 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 351 R C 2.182 178.501 176.300 0.030 0.000 1.134 351 R CA 1.369 57.464 56.100 -0.008 0.000 0.952 351 R CB -1.021 29.262 30.300 -0.028 0.000 0.850 351 R HN 0.278 nan 8.270 nan 0.000 0.433 352 A N 1.206 124.033 122.820 0.011 0.000 1.908 352 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 352 A C 2.430 180.075 177.584 0.101 0.000 1.181 352 A CA 1.214 53.289 52.037 0.063 0.000 0.627 352 A CB -0.618 18.391 19.000 0.016 0.000 0.818 352 A HN 0.205 nan 8.150 nan 0.000 0.445 353 L N -1.148 120.074 121.223 -0.001 0.000 2.093 353 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 353 L C 2.622 179.452 176.870 -0.067 0.000 1.085 353 L CA 1.467 56.252 54.840 -0.091 0.000 0.755 353 L CB -0.408 41.545 42.059 -0.177 0.000 0.904 353 L HN 0.519 nan 8.230 nan 0.000 0.435 354 E N -0.215 119.981 120.200 -0.007 0.000 2.038 354 E HA -0.294 4.055 4.350 -0.003 0.000 0.195 354 E C 2.020 178.655 176.600 0.060 0.000 1.000 354 E CA 1.769 58.178 56.400 0.015 0.000 0.803 354 E CB -0.150 29.574 29.700 0.040 0.000 0.750 354 E HN 0.386 nan 8.360 nan 0.000 0.448 355 F N 0.903 120.854 119.950 0.001 0.000 2.102 355 F HA -0.182 4.344 4.527 -0.003 0.000 0.298 355 F C 2.010 177.845 175.800 0.058 0.000 1.105 355 F CA 1.641 59.662 58.000 0.037 0.000 1.239 355 F CB -0.357 38.679 39.000 0.060 0.000 0.991 355 F HN 0.004 nan 8.300 nan 0.000 0.474 356 A N 0.145 122.974 122.820 0.015 0.000 1.969 356 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 356 A C 2.318 179.907 177.584 0.008 0.000 1.169 356 A CA 1.455 53.476 52.037 -0.026 0.000 0.635 356 A CB -0.721 18.418 19.000 0.231 0.000 0.810 356 A HN 0.441 nan 8.150 nan 0.000 0.445 357 K N 0.190 120.583 120.400 -0.013 0.000 2.057 357 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 357 K C 2.054 178.632 176.600 -0.038 0.000 1.050 357 K CA 1.833 58.133 56.287 0.021 0.000 0.935 357 K CB -0.094 32.370 32.500 -0.060 0.000 0.715 357 K HN 0.653 nan 8.250 nan 0.000 0.439 358 K N 0.563 120.893 120.400 -0.116 0.000 2.007 358 K HA -0.100 4.219 4.320 -0.003 0.000 0.206 358 K C 2.085 178.565 176.600 -0.200 0.000 1.047 358 K CA 1.036 57.244 56.287 -0.132 0.000 0.937 358 K CB -0.356 32.087 32.500 -0.095 0.000 0.718 358 K HN -0.025 nan 8.250 nan 0.000 0.438 359 E N 0.777 120.729 120.200 -0.414 0.000 2.049 359 E HA -0.213 4.135 4.350 -0.003 0.000 0.198 359 E C 1.540 178.010 176.600 -0.216 0.000 1.007 359 E CA 2.077 58.211 56.400 -0.443 0.000 0.809 359 E CB -0.393 28.718 29.700 -0.981 0.000 0.749 359 E HN 0.554 nan 8.360 nan 0.000 0.450 360 G N 0.385 109.088 108.800 -0.162 0.000 2.241 360 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.244 360 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.244 360 G C 0.724 175.573 174.900 -0.086 0.000 0.998 360 G CA 0.412 45.458 45.100 -0.090 0.000 0.621 360 G HN 0.340 nan 8.290 nan 0.000 0.519 361 N N 1.065 119.716 118.700 -0.083 0.000 2.416 361 N HA 0.219 4.958 4.740 -0.003 0.000 0.267 361 N C -0.679 174.805 175.510 -0.043 0.000 1.294 361 N CA 0.312 53.328 53.050 -0.057 0.000 0.891 361 N CB 1.075 39.542 38.487 -0.032 0.000 1.238 361 N HN 0.306 nan 8.380 nan 0.000 0.508 362 T N 1.380 115.912 114.554 -0.036 0.000 2.770 362 T HA 0.315 4.664 4.350 -0.003 0.000 0.283 362 T C -0.243 174.467 174.700 0.017 0.000 0.988 362 T CA -0.455 61.650 62.100 0.010 0.000 0.957 362 T CB 1.905 70.841 68.868 0.114 0.000 0.930 362 T HN 0.052 nan 8.240 nan 0.000 0.443 363 L N 5.516 126.739 121.223 0.001 0.000 2.265 363 L HA 0.675 5.013 4.340 -0.003 0.000 0.288 363 L C -0.936 175.956 176.870 0.036 0.000 1.058 363 L CA -0.207 54.641 54.840 0.013 0.000 0.809 363 L CB 0.618 42.687 42.059 0.017 0.000 1.179 363 L HN 0.408 nan 8.230 nan 0.000 0.429 364 V N 6.895 126.862 119.914 0.089 0.000 2.459 364 V HA 0.524 4.642 4.120 -0.003 0.000 0.295 364 V C -0.012 176.098 176.094 0.027 0.000 1.029 364 V CA -0.384 61.953 62.300 0.063 0.000 0.874 364 V CB 1.621 33.511 31.823 0.111 0.000 0.985 364 V HN 0.662 nan 8.190 nan 0.000 0.438 365 I N 4.682 125.231 120.570 -0.035 0.000 2.498 365 I HA 0.569 4.737 4.170 -0.003 0.000 0.290 365 I C -0.835 175.208 176.117 -0.123 0.000 1.032 365 I CA -0.821 60.436 61.300 -0.072 0.000 1.073 365 I CB 2.250 40.201 38.000 -0.081 0.000 1.251 365 I HN 0.259 nan 8.210 nan 0.000 0.426 366 V N 4.765 124.598 119.914 -0.135 0.000 2.444 366 V HA 0.731 4.849 4.120 -0.003 0.000 0.294 366 V C -0.118 175.849 176.094 -0.211 0.000 1.022 366 V CA -0.198 62.002 62.300 -0.167 0.000 0.850 366 V CB 1.592 33.332 31.823 -0.139 0.000 0.992 366 V HN 0.908 nan 8.190 nan 0.000 0.426 367 T N 2.832 117.235 114.554 -0.252 0.000 2.649 367 T HA 0.823 5.171 4.350 -0.003 0.000 0.305 367 T C -1.436 173.113 174.700 -0.252 0.000 1.409 367 T CA 0.403 62.330 62.100 -0.288 0.000 1.021 367 T CB 1.784 70.393 68.868 -0.431 0.000 1.726 367 T HN 1.096 nan 8.240 nan 0.000 0.475 368 A N 0.346 123.044 122.820 -0.204 0.000 2.485 368 A HA 0.696 5.014 4.320 -0.003 0.000 0.292 368 A C 0.422 177.952 177.584 -0.089 0.000 1.147 368 A CA 0.118 52.047 52.037 -0.179 0.000 0.750 368 A CB 1.254 20.147 19.000 -0.178 0.000 1.331 368 A HN 0.872 nan 8.150 nan 0.000 0.419 369 D N -0.600 119.714 120.400 -0.144 0.000 2.213 369 D HA 0.116 4.754 4.640 -0.003 0.000 0.205 369 D C 0.454 176.629 176.300 -0.209 0.000 0.961 369 D CA 1.887 55.930 54.000 0.072 0.000 0.853 369 D CB -0.302 40.676 40.800 0.298 0.000 0.967 369 D HN 0.802 nan 8.370 nan 0.000 0.496 370 H N -2.608 116.262 119.070 -0.332 0.000 2.967 370 H HA 0.718 5.272 4.556 -0.003 0.000 0.318 370 H C -1.164 173.944 175.328 -0.367 0.000 1.375 370 H CA -0.893 54.709 56.048 -0.742 0.000 1.132 370 H CB 0.741 30.211 29.762 -0.485 0.000 1.848 370 H HN 0.086 nan 8.280 nan 0.000 0.524 371 A N 0.366 123.171 122.820 -0.025 0.000 2.259 371 A HA 0.503 4.822 4.320 -0.003 0.000 0.278 371 A C -0.445 177.244 177.584 0.174 0.000 1.107 371 A CA -0.144 51.959 52.037 0.109 0.000 0.828 371 A CB 0.372 19.480 19.000 0.180 0.000 1.111 371 A HN 0.766 nan 8.150 nan 0.000 0.498 372 H N -2.103 117.026 119.070 0.098 0.000 3.218 372 H HA 0.628 5.182 4.556 -0.003 0.000 0.303 372 H C 1.078 176.458 175.328 0.086 0.000 1.605 372 H CA 0.194 56.303 56.048 0.100 0.000 1.298 372 H CB 1.814 31.603 29.762 0.044 0.000 1.856 372 H HN 0.605 nan 8.280 nan 0.000 0.656 373 A N 0.261 123.356 122.820 0.459 0.000 1.903 373 A HA -0.007 4.312 4.320 -0.003 0.000 0.213 373 A C 0.874 178.478 177.584 0.033 0.000 1.185 373 A CA 0.911 53.105 52.037 0.260 0.000 0.628 373 A CB -0.741 18.496 19.000 0.395 0.000 0.830 373 A HN 0.578 nan 8.150 nan 0.000 0.446 374 S N 0.584 116.222 115.700 -0.103 0.000 2.593 374 S HA 0.178 4.647 4.470 -0.003 0.000 0.300 374 S C -0.265 174.199 174.600 -0.226 0.000 1.267 374 S CA 0.070 58.017 58.200 -0.421 0.000 1.065 374 S CB -0.001 62.941 63.200 -0.431 0.000 0.807 374 S HN 0.519 nan 8.310 nan 0.000 0.499 375 Q N 2.191 121.832 119.800 -0.264 0.000 2.372 375 Q HA 0.540 4.878 4.340 -0.003 0.000 0.273 375 Q C -0.966 174.968 176.000 -0.110 0.000 1.078 375 Q CA -0.684 55.043 55.803 -0.127 0.000 0.806 375 Q CB 2.182 30.876 28.738 -0.073 0.000 1.332 375 Q HN 0.758 nan 8.270 nan 0.000 0.435 376 I N 2.724 123.263 120.570 -0.051 0.000 2.304 376 I HA 0.301 4.470 4.170 -0.003 0.000 0.291 376 I C 0.000 176.110 176.117 -0.012 0.000 1.018 376 I CA -0.627 60.660 61.300 -0.023 0.000 1.260 376 I CB 0.801 38.801 38.000 0.001 0.000 1.390 376 I HN 0.332 nan 8.210 nan 0.000 0.475 377 V N 3.002 122.911 119.914 -0.008 0.000 3.155 377 V HA 0.841 4.960 4.120 -0.003 0.000 0.313 377 V C 0.337 176.432 176.094 0.001 0.000 1.162 377 V CA -1.210 61.088 62.300 -0.004 0.000 1.048 377 V CB 1.453 33.273 31.823 -0.005 0.000 1.092 377 V HN 0.715 nan 8.190 nan 0.000 0.447 378 A N 0.963 123.781 122.820 -0.002 0.000 2.531 378 A HA 0.473 4.791 4.320 -0.003 0.000 0.236 378 A C -1.245 176.335 177.584 -0.006 0.000 1.062 378 A CA -0.405 51.630 52.037 -0.004 0.000 0.760 378 A CB -0.517 18.479 19.000 -0.007 0.000 0.995 378 A HN 0.840 nan 8.150 nan 0.000 0.501 379 P HA -0.168 nan 4.420 nan 0.000 0.216 379 P C 0.354 177.642 177.300 -0.019 0.000 1.153 379 P CA 1.849 64.945 63.100 -0.006 0.000 0.858 379 P CB -0.003 31.695 31.700 -0.003 0.000 0.789 380 D N -2.671 117.712 120.400 -0.027 0.000 2.460 380 D HA 0.023 4.661 4.640 -0.003 0.000 0.229 380 D C -0.224 176.039 176.300 -0.061 0.000 1.170 380 D CA -0.116 53.857 54.000 -0.045 0.000 0.827 380 D CB -1.288 39.489 40.800 -0.038 0.000 0.973 380 D HN -0.049 nan 8.370 nan 0.000 0.496 381 T N 0.870 115.394 114.554 -0.050 0.000 2.916 381 T HA 0.058 4.406 4.350 -0.003 0.000 0.303 381 T C 0.289 174.928 174.700 -0.101 0.000 1.025 381 T CA -0.044 62.024 62.100 -0.053 0.000 1.142 381 T CB 1.055 69.907 68.868 -0.025 0.000 0.947 381 T HN 0.008 nan 8.240 nan 0.000 0.544 382 K N 2.567 122.898 120.400 -0.114 0.000 2.354 382 K HA 0.538 4.856 4.320 -0.003 0.000 0.257 382 K C -0.544 176.037 176.600 -0.031 0.000 1.062 382 K CA -0.366 55.800 56.287 -0.201 0.000 0.971 382 K CB 0.913 33.275 32.500 -0.231 0.000 1.305 382 K HN 0.694 nan 8.250 nan 0.000 0.449 383 A N 3.479 126.315 122.820 0.027 0.000 2.312 383 A HA 0.490 4.808 4.320 -0.003 0.000 0.328 383 A C -1.756 175.935 177.584 0.178 0.000 1.158 383 A CA -1.329 50.767 52.037 0.098 0.000 0.821 383 A CB 0.626 19.672 19.000 0.076 0.000 1.170 383 A HN 0.443 nan 8.150 nan 0.000 0.490 384 P HA 0.050 nan 4.420 nan 0.000 0.236 384 P C 0.866 178.346 177.300 0.302 0.000 1.177 384 P CA 1.246 64.518 63.100 0.286 0.000 0.773 384 P CB 0.348 32.155 31.700 0.178 0.000 0.878 385 G N 0.244 109.184 108.800 0.233 0.000 2.945 385 G HA2 0.541 4.499 3.960 -0.003 0.000 0.156 385 G HA3 0.541 4.499 3.960 -0.003 0.000 0.156 385 G C -0.748 174.297 174.900 0.240 0.000 1.375 385 G CA -0.619 44.615 45.100 0.223 0.000 1.039 385 G HN 0.039 nan 8.290 nan 0.000 0.586 386 L N 1.410 122.764 121.223 0.218 0.000 2.282 386 L HA 0.535 4.873 4.340 -0.003 0.000 0.288 386 L C 0.164 177.179 176.870 0.242 0.000 1.033 386 L CA -0.610 54.355 54.840 0.207 0.000 0.807 386 L CB 1.496 43.653 42.059 0.163 0.000 1.209 386 L HN 0.663 nan 8.230 nan 0.000 0.423 387 T N 0.262 114.920 114.554 0.174 0.000 2.901 387 T HA 0.636 4.984 4.350 -0.003 0.000 0.293 387 T C -0.889 173.888 174.700 0.129 0.000 1.084 387 T CA -0.842 61.350 62.100 0.154 0.000 1.008 387 T CB 2.656 71.577 68.868 0.088 0.000 1.170 387 T HN 0.615 nan 8.240 nan 0.000 0.509 388 Q N 0.110 119.983 119.800 0.122 0.000 2.327 388 Q HA 0.602 4.941 4.340 -0.003 0.000 0.265 388 Q C -1.854 174.197 176.000 0.084 0.000 0.993 388 Q CA -0.903 54.960 55.803 0.099 0.000 0.885 388 Q CB 2.094 30.899 28.738 0.112 0.000 1.379 388 Q HN 1.168 nan 8.270 nan 0.000 0.408 389 A N 3.839 126.699 122.820 0.068 0.000 2.301 389 A HA 0.748 5.066 4.320 -0.003 0.000 0.312 389 A C -1.218 176.418 177.584 0.086 0.000 1.182 389 A CA -0.343 51.733 52.037 0.065 0.000 0.826 389 A CB 0.458 19.485 19.000 0.044 0.000 1.134 389 A HN 0.633 nan 8.150 nan 0.000 0.501 390 L N 1.982 123.274 121.223 0.115 0.000 2.341 390 L HA 0.400 4.739 4.340 -0.003 0.000 0.267 390 L C -0.183 176.784 176.870 0.162 0.000 1.009 390 L CA -0.673 54.275 54.840 0.180 0.000 0.819 390 L CB 1.963 44.188 42.059 0.277 0.000 1.323 390 L HN 0.629 nan 8.230 nan 0.000 0.425 391 N N 1.224 120.017 118.700 0.156 0.000 2.437 391 N HA 0.228 4.967 4.740 -0.003 0.000 0.243 391 N C -0.228 175.202 175.510 -0.133 0.000 1.041 391 N CA -0.165 52.901 53.050 0.027 0.000 0.940 391 N CB 1.352 39.838 38.487 -0.002 0.000 1.133 391 N HN 0.724 nan 8.380 nan 0.000 0.506 392 T N -1.409 113.048 114.554 -0.161 0.000 2.810 392 T HA 0.176 4.524 4.350 -0.003 0.000 0.277 392 T C 1.326 175.832 174.700 -0.323 0.000 0.973 392 T CA -0.536 61.350 62.100 -0.356 0.000 0.949 392 T CB 1.568 70.353 68.868 -0.139 0.000 1.075 392 T HN 0.357 nan 8.240 nan 0.000 0.537 393 K N -0.198 120.011 120.400 -0.319 0.000 2.209 393 K HA -0.122 4.197 4.320 -0.003 0.000 0.204 393 K C 1.160 177.686 176.600 -0.123 0.000 1.048 393 K CA 1.352 57.518 56.287 -0.201 0.000 0.940 393 K CB -0.232 32.178 32.500 -0.150 0.000 0.729 393 K HN 0.530 nan 8.250 nan 0.000 0.451 394 D N -0.294 120.045 120.400 -0.103 0.000 2.363 394 D HA -0.007 4.631 4.640 -0.003 0.000 0.220 394 D C 0.774 177.038 176.300 -0.060 0.000 0.994 394 D CA 1.104 55.064 54.000 -0.067 0.000 0.890 394 D CB 0.364 41.134 40.800 -0.050 0.000 0.906 394 D HN 0.494 nan 8.370 nan 0.000 0.530 395 G N 0.560 109.314 108.800 -0.076 0.000 2.182 395 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.248 395 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.248 395 G C 0.244 175.117 174.900 -0.044 0.000 1.042 395 G CA 0.304 45.367 45.100 -0.061 0.000 0.775 395 G HN 0.633 nan 8.290 nan 0.000 0.501 396 A N -1.452 121.342 122.820 -0.044 0.000 2.486 396 A HA 0.938 5.257 4.320 -0.003 0.000 0.289 396 A C -0.141 177.437 177.584 -0.010 0.000 1.176 396 A CA -0.257 51.766 52.037 -0.023 0.000 0.757 396 A CB 1.807 20.796 19.000 -0.018 0.000 1.337 396 A HN 1.210 nan 8.150 nan 0.000 0.423 397 V N 1.167 121.084 119.914 0.004 0.000 2.481 397 V HA 0.534 4.653 4.120 -0.003 0.000 0.286 397 V C 0.072 176.186 176.094 0.034 0.000 1.042 397 V CA -0.105 62.209 62.300 0.024 0.000 0.928 397 V CB 1.240 33.075 31.823 0.020 0.000 0.986 397 V HN 0.877 nan 8.190 nan 0.000 0.462 398 M N 5.038 124.675 119.600 0.061 0.000 2.393 398 M HA 0.671 5.149 4.480 -0.003 0.000 0.316 398 M C -1.732 174.609 176.300 0.068 0.000 1.087 398 M CA -0.488 54.852 55.300 0.066 0.000 0.937 398 M CB 1.986 34.643 32.600 0.096 0.000 1.668 398 M HN 0.433 nan 8.290 nan 0.000 0.438 399 V N 5.768 125.709 119.914 0.046 0.000 2.459 399 V HA 0.522 4.640 4.120 -0.003 0.000 0.295 399 V C -0.428 175.684 176.094 0.031 0.000 1.029 399 V CA -0.519 61.806 62.300 0.042 0.000 0.874 399 V CB 1.921 33.760 31.823 0.026 0.000 0.985 399 V HN 0.937 nan 8.190 nan 0.000 0.438 400 M N 3.576 123.201 119.600 0.042 0.000 2.364 400 M HA 0.524 5.003 4.480 -0.003 0.000 0.334 400 M C -0.302 175.996 176.300 -0.004 0.000 1.107 400 M CA -0.151 55.145 55.300 -0.008 0.000 0.988 400 M CB 2.098 34.703 32.600 0.008 0.000 1.673 400 M HN 0.636 nan 8.290 nan 0.000 0.441 401 S N 2.395 118.014 115.700 -0.135 0.000 2.500 401 S HA 0.670 5.138 4.470 -0.003 0.000 0.301 401 S C -1.821 172.616 174.600 -0.273 0.000 1.092 401 S CA -0.486 57.670 58.200 -0.073 0.000 1.030 401 S CB 0.753 63.944 63.200 -0.014 0.000 1.031 401 S HN 0.553 nan 8.310 nan 0.000 0.483 402 Y N 2.425 122.766 120.300 0.068 0.000 2.526 402 Y HA 0.508 5.056 4.550 -0.003 0.000 0.328 402 Y C 0.942 176.893 175.900 0.086 0.000 0.995 402 Y CA -0.757 57.391 58.100 0.079 0.000 1.304 402 Y CB 1.811 40.317 38.460 0.077 0.000 1.096 402 Y HN 0.847 nan 8.280 nan 0.000 0.499 403 G N 1.265 110.168 108.800 0.172 0.000 4.100 403 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.294 403 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.294 403 G C 0.478 175.451 174.900 0.121 0.000 1.040 403 G CA -0.294 44.890 45.100 0.141 0.000 0.829 403 G HN 0.563 nan 8.290 nan 0.000 0.505 404 N N -0.721 118.061 118.700 0.137 0.000 2.205 404 N HA 0.140 4.878 4.740 -0.003 0.000 0.201 404 N C 0.108 175.682 175.510 0.106 0.000 1.128 404 N CA -0.084 53.035 53.050 0.114 0.000 0.867 404 N CB 0.821 39.377 38.487 0.114 0.000 0.996 404 N HN 0.032 nan 8.380 nan 0.000 0.503 405 S N -0.710 115.058 115.700 0.115 0.000 2.546 405 S HA 0.315 4.784 4.470 -0.003 0.000 0.272 405 S C -0.326 174.321 174.600 0.078 0.000 1.140 405 S CA -0.593 57.661 58.200 0.090 0.000 0.920 405 S CB 1.321 64.579 63.200 0.096 0.000 1.083 405 S HN 0.170 nan 8.310 nan 0.000 0.476 406 E N 1.650 121.882 120.200 0.054 0.000 2.447 406 E HA 0.089 4.438 4.350 -0.003 0.000 0.195 406 E C 0.318 176.935 176.600 0.028 0.000 1.028 406 E CA 0.144 56.567 56.400 0.037 0.000 0.876 406 E CB 0.313 30.026 29.700 0.022 0.000 0.885 406 E HN 0.637 nan 8.360 nan 0.000 0.500 407 E N 1.504 121.723 120.200 0.032 0.000 2.620 407 E HA -0.033 4.315 4.350 -0.003 0.000 0.255 407 E C 0.347 176.963 176.600 0.026 0.000 1.346 407 E CA 0.082 56.495 56.400 0.022 0.000 1.013 407 E CB 0.316 30.026 29.700 0.016 0.000 1.131 407 E HN 0.128 nan 8.360 nan 0.000 0.608 408 D N -0.731 119.678 120.400 0.016 0.000 2.336 408 D HA 0.005 4.643 4.640 -0.003 0.000 0.229 408 D C 0.080 176.397 176.300 0.029 0.000 1.061 408 D CA 0.213 54.221 54.000 0.014 0.000 0.875 408 D CB 0.164 40.964 40.800 0.001 0.000 0.904 408 D HN -0.000 nan 8.370 nan 0.000 0.525 409 S N 0.015 115.746 115.700 0.052 0.000 2.619 409 S HA 0.203 4.671 4.470 -0.003 0.000 0.280 409 S C -1.024 173.681 174.600 0.174 0.000 1.150 409 S CA -0.789 57.474 58.200 0.105 0.000 0.978 409 S CB 1.201 64.428 63.200 0.045 0.000 1.041 409 S HN -0.078 nan 8.310 nan 0.000 0.485 410 Q N 2.801 122.755 119.800 0.256 0.000 2.293 410 Q HA 0.340 4.678 4.340 -0.003 0.000 0.251 410 Q C -0.026 176.190 176.000 0.360 0.000 0.930 410 Q CA -0.188 55.787 55.803 0.287 0.000 0.893 410 Q CB 0.705 29.641 28.738 0.330 0.000 1.215 410 Q HN 0.628 nan 8.270 nan 0.000 0.425 411 E N 1.350 121.682 120.200 0.221 0.000 2.283 411 E HA 0.208 4.556 4.350 -0.003 0.000 0.267 411 E C -0.152 176.437 176.600 -0.018 0.000 1.045 411 E CA -0.440 56.016 56.400 0.093 0.000 0.884 411 E CB 0.763 30.500 29.700 0.061 0.000 1.106 411 E HN 0.480 nan 8.360 nan 0.000 0.408 412 H N 0.172 119.060 119.070 -0.303 0.000 2.822 412 H HA 0.137 4.691 4.556 -0.003 0.000 0.373 412 H C 0.368 175.640 175.328 -0.094 0.000 1.223 412 H CA 0.086 55.898 56.048 -0.392 0.000 1.436 412 H CB 0.726 30.230 29.762 -0.429 0.000 1.439 412 H HN 0.442 nan 8.280 nan 0.000 0.618 413 T N -1.787 112.845 114.554 0.130 0.000 2.906 413 T HA 0.363 4.711 4.350 -0.003 0.000 0.295 413 T C 1.008 175.848 174.700 0.234 0.000 1.075 413 T CA -0.618 61.576 62.100 0.156 0.000 1.005 413 T CB 1.687 70.637 68.868 0.137 0.000 1.136 413 T HN 0.632 nan 8.240 nan 0.000 0.498 414 G N 0.223 109.157 108.800 0.223 0.000 3.141 414 G HA2 0.236 4.194 3.960 -0.003 0.000 0.218 414 G HA3 0.236 4.194 3.960 -0.003 0.000 0.218 414 G C 0.562 175.579 174.900 0.196 0.000 1.170 414 G CA -0.114 45.143 45.100 0.262 0.000 0.769 414 G HN 0.875 nan 8.290 nan 0.000 0.546 415 S N 0.765 116.587 115.700 0.204 0.000 2.552 415 S HA 0.134 4.602 4.470 -0.003 0.000 0.289 415 S C 1.034 175.770 174.600 0.228 0.000 1.304 415 S CA -0.437 57.861 58.200 0.163 0.000 1.063 415 S CB 0.309 63.598 63.200 0.149 0.000 0.848 415 S HN 0.641 nan 8.310 nan 0.000 0.499 416 Q N 2.931 122.810 119.800 0.131 0.000 2.524 416 Q HA 0.423 4.761 4.340 -0.003 0.000 0.246 416 Q C -0.314 175.842 176.000 0.261 0.000 1.063 416 Q CA -0.351 55.564 55.803 0.186 0.000 0.945 416 Q CB 0.149 28.968 28.738 0.134 0.000 1.292 416 Q HN 0.590 nan 8.270 nan 0.000 0.518 417 L N -2.822 118.590 121.223 0.316 0.000 2.630 417 L HA 0.573 4.912 4.340 -0.003 0.000 0.258 417 L C -0.611 176.318 176.870 0.099 0.000 1.072 417 L CA -1.388 53.571 54.840 0.199 0.000 0.885 417 L CB 1.513 43.690 42.059 0.196 0.000 1.502 417 L HN 0.737 nan 8.230 nan 0.000 0.406 418 R N 0.890 121.398 120.500 0.013 0.000 2.570 418 R HA 0.552 4.890 4.340 -0.003 0.000 0.277 418 R C -1.086 175.096 176.300 -0.198 0.000 1.039 418 R CA 0.007 56.071 56.100 -0.060 0.000 1.065 418 R CB 0.313 30.590 30.300 -0.038 0.000 0.964 418 R HN 0.836 nan 8.270 nan 0.000 0.428 419 I N 3.034 123.459 120.570 -0.241 0.000 2.582 419 I HA 0.592 4.761 4.170 -0.003 0.000 0.292 419 I C -1.503 174.514 176.117 -0.167 0.000 1.066 419 I CA -0.463 60.639 61.300 -0.331 0.000 1.053 419 I CB 1.986 39.653 38.000 -0.554 0.000 1.241 419 I HN 0.819 nan 8.210 nan 0.000 0.421 420 A N 5.567 128.303 122.820 -0.140 0.000 2.498 420 A HA 1.002 5.320 4.320 -0.003 0.000 0.298 420 A C -1.430 176.129 177.584 -0.041 0.000 1.075 420 A CA -0.185 51.813 52.037 -0.064 0.000 0.714 420 A CB 1.812 20.784 19.000 -0.047 0.000 1.299 420 A HN 1.131 nan 8.150 nan 0.000 0.407 421 A N 0.095 122.920 122.820 0.007 0.000 2.594 421 A HA 0.816 5.134 4.320 -0.003 0.000 0.291 421 A C -1.779 175.876 177.584 0.117 0.000 1.105 421 A CA -0.416 51.646 52.037 0.041 0.000 0.694 421 A CB 1.207 20.217 19.000 0.016 0.000 1.291 421 A HN 1.995 nan 8.150 nan 0.000 0.410 422 Y N 0.051 120.339 120.300 -0.020 0.000 2.479 422 Y HA 0.600 5.148 4.550 -0.003 0.000 0.338 422 Y C 0.169 176.059 175.900 -0.017 0.000 1.055 422 Y CA 0.619 58.710 58.100 -0.015 0.000 1.023 422 Y CB 1.723 40.175 38.460 -0.013 0.000 1.287 422 Y HN 2.329 nan 8.280 nan 0.000 0.447 423 G N 4.349 112.761 108.800 -0.646 0.000 2.373 423 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.634 423 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.634 423 G C -3.303 171.431 174.900 -0.276 0.000 1.267 423 G CA -1.013 43.794 45.100 -0.489 0.000 1.008 423 G HN 0.509 nan 8.290 nan 0.000 0.497 424 P HA 0.308 nan 4.420 nan 0.000 0.268 424 P C 0.250 177.495 177.300 -0.093 0.000 1.204 424 P CA 0.736 63.716 63.100 -0.201 0.000 0.768 424 P CB 0.143 31.759 31.700 -0.140 0.000 0.842 425 H N 0.625 119.658 119.070 -0.062 0.000 3.237 425 H HA -0.190 4.364 4.556 -0.003 0.000 0.231 425 H C 1.275 176.586 175.328 -0.028 0.000 1.148 425 H CA 0.977 57.005 56.048 -0.035 0.000 1.155 425 H CB -1.904 27.844 29.762 -0.023 0.000 1.210 425 H HN 0.572 nan 8.280 nan 0.000 0.317 426 A N 0.742 123.570 122.820 0.013 0.000 2.070 426 A HA 0.177 4.496 4.320 -0.003 0.000 0.220 426 A C 2.513 180.107 177.584 0.017 0.000 1.159 426 A CA 1.617 53.659 52.037 0.008 0.000 0.656 426 A CB -0.445 18.534 19.000 -0.035 0.000 0.800 426 A HN 0.557 nan 8.150 nan 0.000 0.453 427 A N 0.508 123.334 122.820 0.011 0.000 2.125 427 A HA -0.156 4.163 4.320 -0.003 0.000 0.219 427 A C 1.592 179.202 177.584 0.043 0.000 1.156 427 A CA 1.353 53.402 52.037 0.019 0.000 0.671 427 A CB -0.572 18.434 19.000 0.010 0.000 0.794 427 A HN 0.559 nan 8.150 nan 0.000 0.459 428 N N 0.096 118.836 118.700 0.066 0.000 2.573 428 N HA -0.095 4.643 4.740 -0.003 0.000 0.187 428 N C 1.345 176.899 175.510 0.072 0.000 1.107 428 N CA 1.524 54.620 53.050 0.078 0.000 0.918 428 N CB 0.036 38.581 38.487 0.096 0.000 0.966 428 N HN 0.619 nan 8.380 nan 0.000 0.448 429 V N -3.180 116.764 119.914 0.051 0.000 3.578 429 V HA 0.254 4.372 4.120 -0.003 0.000 0.290 429 V C 0.710 176.823 176.094 0.033 0.000 1.376 429 V CA -0.233 62.090 62.300 0.039 0.000 1.083 429 V CB -0.120 31.701 31.823 -0.003 0.000 0.911 429 V HN -0.240 nan 8.190 nan 0.000 0.433 430 V N 2.559 122.495 119.914 0.036 0.000 2.775 430 V HA 0.728 4.846 4.120 -0.003 0.000 0.299 430 V C 1.377 177.498 176.094 0.045 0.000 1.062 430 V CA 0.954 63.274 62.300 0.034 0.000 1.063 430 V CB 0.003 31.842 31.823 0.028 0.000 0.994 430 V HN 1.055 nan 8.190 nan 0.000 0.483 431 G N 3.109 111.935 108.800 0.043 0.000 2.593 431 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.237 431 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.237 431 G C -0.803 174.138 174.900 0.068 0.000 1.312 431 G CA 0.050 45.180 45.100 0.050 0.000 0.896 431 G HN 1.078 nan 8.290 nan 0.000 0.574 432 L N 1.713 122.981 121.223 0.075 0.000 2.292 432 L HA 0.745 5.083 4.340 -0.003 0.000 0.284 432 L C 1.092 178.031 176.870 0.115 0.000 1.065 432 L CA 1.033 55.932 54.840 0.098 0.000 0.806 432 L CB 1.185 43.295 42.059 0.084 0.000 1.175 432 L HN 1.496 nan 8.230 nan 0.000 0.431 433 T N 0.206 114.857 114.554 0.163 0.000 2.804 433 T HA 0.578 4.926 4.350 -0.003 0.000 0.290 433 T C -0.940 173.875 174.700 0.191 0.000 1.099 433 T CA -0.863 61.342 62.100 0.175 0.000 1.011 433 T CB 1.447 70.434 68.868 0.199 0.000 1.291 433 T HN 0.557 nan 8.240 nan 0.000 0.523 434 D N -1.109 119.378 120.400 0.145 0.000 2.272 434 D HA 0.312 4.951 4.640 -0.003 0.000 0.247 434 D C 1.245 177.540 176.300 -0.008 0.000 0.990 434 D CA -0.649 53.377 54.000 0.043 0.000 0.931 434 D CB 2.055 42.869 40.800 0.024 0.000 1.195 434 D HN 0.669 nan 8.370 nan 0.000 0.477 435 Q N 0.091 119.709 119.800 -0.303 0.000 2.152 435 Q HA -0.192 4.146 4.340 -0.003 0.000 0.206 435 Q C 1.537 177.576 176.000 0.064 0.000 0.985 435 Q CA 2.270 57.885 55.803 -0.312 0.000 0.863 435 Q CB -0.055 28.442 28.738 -0.400 0.000 0.904 435 Q HN 0.758 nan 8.270 nan 0.000 0.422 436 T N -1.797 112.781 114.554 0.041 0.000 2.867 436 T HA -0.144 4.205 4.350 -0.003 0.000 0.268 436 T C 1.247 176.142 174.700 0.324 0.000 1.057 436 T CA 1.232 63.422 62.100 0.150 0.000 1.136 436 T CB -0.281 68.639 68.868 0.087 0.000 0.874 436 T HN 0.255 nan 8.240 nan 0.000 0.466 437 D N 1.129 121.685 120.400 0.260 0.000 2.182 437 D HA -0.061 4.578 4.640 -0.003 0.000 0.201 437 D C 1.994 178.488 176.300 0.323 0.000 0.986 437 D CA 0.717 54.897 54.000 0.299 0.000 0.847 437 D CB -0.238 40.687 40.800 0.208 0.000 0.942 437 D HN 0.262 nan 8.370 nan 0.000 0.467 438 L N 0.518 121.934 121.223 0.321 0.000 2.042 438 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 438 L C 2.091 179.115 176.870 0.255 0.000 1.076 438 L CA 1.359 56.371 54.840 0.287 0.000 0.749 438 L CB -0.943 41.320 42.059 0.339 0.000 0.893 438 L HN -0.044 nan 8.230 nan 0.000 0.432 439 F N -0.848 119.185 119.950 0.139 0.000 2.069 439 F HA -0.315 4.210 4.527 -0.003 0.000 0.298 439 F C 2.149 177.857 175.800 -0.153 0.000 1.113 439 F CA 1.877 59.855 58.000 -0.036 0.000 1.214 439 F CB -0.571 38.328 39.000 -0.167 0.000 0.978 439 F HN 0.148 nan 8.300 nan 0.000 0.474 440 Y N 0.055 120.469 120.300 0.191 0.000 2.333 440 Y HA -0.179 4.370 4.550 -0.003 0.000 0.290 440 Y C 2.644 178.507 175.900 -0.062 0.000 1.144 440 Y CA 1.691 59.811 58.100 0.034 0.000 1.228 440 Y CB -1.235 37.301 38.460 0.127 0.000 0.985 440 Y HN 0.033 nan 8.280 nan 0.000 0.542 441 T N -0.047 114.570 114.554 0.105 0.000 2.777 441 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 441 T C 1.941 176.600 174.700 -0.068 0.000 1.040 441 T CA 1.474 63.590 62.100 0.027 0.000 1.141 441 T CB -0.244 68.671 68.868 0.078 0.000 0.868 441 T HN 0.282 nan 8.240 nan 0.000 0.444 442 M N 0.692 120.240 119.600 -0.087 0.000 2.099 442 M HA -0.049 4.429 4.480 -0.003 0.000 0.262 442 M C 2.477 178.651 176.300 -0.210 0.000 1.067 442 M CA 1.482 56.718 55.300 -0.106 0.000 1.124 442 M CB -0.436 32.133 32.600 -0.052 0.000 1.353 442 M HN 0.096 nan 8.290 nan 0.000 0.410 443 K N 0.652 120.823 120.400 -0.382 0.000 2.063 443 K HA -0.174 4.145 4.320 -0.003 0.000 0.208 443 K C 1.924 178.382 176.600 -0.235 0.000 1.048 443 K CA 1.714 57.755 56.287 -0.410 0.000 0.928 443 K CB -0.068 32.043 32.500 -0.649 0.000 0.713 443 K HN 0.303 nan 8.250 nan 0.000 0.442 444 A N 0.588 123.286 122.820 -0.203 0.000 1.968 444 A HA 0.022 4.340 4.320 -0.003 0.000 0.217 444 A C 2.218 179.631 177.584 -0.286 0.000 1.169 444 A CA 1.456 53.378 52.037 -0.190 0.000 0.638 444 A CB -0.476 18.429 19.000 -0.158 0.000 0.812 444 A HN 0.446 nan 8.150 nan 0.000 0.446 445 A N -0.300 122.334 122.820 -0.310 0.000 1.930 445 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 445 A C 2.068 179.594 177.584 -0.096 0.000 1.175 445 A CA 1.345 53.205 52.037 -0.295 0.000 0.627 445 A CB -0.467 18.477 19.000 -0.092 0.000 0.815 445 A HN 0.450 nan 8.150 nan 0.000 0.443 446 L N -1.510 119.657 121.223 -0.093 0.000 2.313 446 L HA 0.138 4.476 4.340 -0.003 0.000 0.214 446 L C 1.690 178.529 176.870 -0.052 0.000 1.119 446 L CA 0.669 55.477 54.840 -0.054 0.000 0.809 446 L CB -0.248 41.778 42.059 -0.055 0.000 0.933 446 L HN 0.588 nan 8.230 nan 0.000 0.449 447 G N 0.577 109.331 108.800 -0.077 0.000 2.149 447 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.235 447 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.235 447 G C 0.184 175.054 174.900 -0.049 0.000 1.018 447 G CA -0.272 44.796 45.100 -0.054 0.000 0.728 447 G HN 0.165 nan 8.290 nan 0.000 0.508 448 L N -0.533 120.645 121.223 -0.076 0.000 2.464 448 L HA 0.543 4.881 4.340 -0.003 0.000 0.264 448 L C 1.048 177.888 176.870 -0.049 0.000 1.199 448 L CA 0.217 55.014 54.840 -0.071 0.000 0.818 448 L CB 0.593 42.577 42.059 -0.125 0.000 1.102 448 L HN 0.411 nan 8.230 nan 0.000 0.473 449 K N 0.000 120.384 120.400 -0.026 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 449 K CB 0.000 32.502 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543