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 1aja_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASXXXXX XAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYXXXXXXXX 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 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 P HA 0.573 nan 4.420 nan 0.000 0.271 2 P C -0.449 176.853 177.300 0.002 0.000 1.216 2 P CA 0.103 63.202 63.100 -0.001 0.000 0.776 2 P CB 0.558 32.255 31.700 -0.006 0.000 0.881 3 E N 2.271 122.479 120.200 0.012 0.000 2.331 3 E HA 0.348 4.697 4.350 -0.001 0.000 0.275 3 E C -0.702 175.926 176.600 0.047 0.000 0.895 3 E CA -0.525 55.891 56.400 0.026 0.000 0.753 3 E CB 1.739 31.456 29.700 0.029 0.000 1.216 3 E HN 0.401 nan 8.360 nan 0.000 0.434 4 M N 3.429 123.076 119.600 0.078 0.000 2.144 4 M HA 0.304 4.784 4.480 -0.001 0.000 0.356 4 M C -2.130 174.312 176.300 0.237 0.000 1.217 4 M CA -1.642 53.725 55.300 0.113 0.000 1.087 4 M CB 1.058 33.675 32.600 0.029 0.000 1.609 4 M HN 0.060 nan 8.290 nan 0.000 0.467 5 P HA 0.253 nan 4.420 nan 0.000 0.278 5 P C -0.895 176.476 177.300 0.118 0.000 1.238 5 P CA -0.443 62.730 63.100 0.122 0.000 0.794 5 P CB 0.904 32.646 31.700 0.069 0.000 0.955 6 V N 0.302 120.192 119.914 -0.041 0.000 2.966 6 V HA 0.375 4.495 4.120 -0.001 0.000 0.317 6 V C 0.041 176.138 176.094 0.005 0.000 1.070 6 V CA -1.197 61.032 62.300 -0.117 0.000 1.008 6 V CB 1.046 32.697 31.823 -0.286 0.000 1.070 6 V HN 0.165 nan 8.190 nan 0.000 0.457 7 L N 3.281 124.545 121.223 0.067 0.000 2.454 7 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 7 L C 1.578 178.558 176.870 0.183 0.000 1.139 7 L CA 0.516 55.429 54.840 0.121 0.000 0.911 7 L CB -0.407 41.770 42.059 0.196 0.000 1.262 7 L HN 0.790 nan 8.230 nan 0.000 0.453 8 E N 1.711 121.951 120.200 0.067 0.000 2.106 8 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 8 E C 0.436 177.041 176.600 0.009 0.000 0.984 8 E CA 0.851 57.296 56.400 0.074 0.000 0.806 8 E CB 0.259 29.968 29.700 0.016 0.000 0.750 8 E HN 0.482 nan 8.360 nan 0.000 0.458 9 N N -0.311 118.234 118.700 -0.259 0.000 2.616 9 N HA 0.108 4.847 4.740 -0.001 0.000 0.281 9 N C -1.117 173.922 175.510 -0.784 0.000 1.145 9 N CA -0.101 52.582 53.050 -0.612 0.000 0.919 9 N CB 0.923 39.244 38.487 -0.277 0.000 1.509 9 N HN -0.118 nan 8.380 nan 0.000 0.537 10 R N 1.491 121.102 120.500 -1.481 0.000 2.834 10 R HA 0.392 4.732 4.340 -0.001 0.000 0.362 10 R C -0.136 175.861 176.300 -0.505 0.000 1.147 10 R CA -0.414 55.245 56.100 -0.735 0.000 1.125 10 R CB 0.921 30.975 30.300 -0.410 0.000 1.361 10 R HN 0.436 nan 8.270 nan 0.000 0.598 11 A N 0.755 123.317 122.820 -0.431 0.000 2.287 11 A HA 0.669 4.989 4.320 -0.001 0.000 0.273 11 A C 0.356 177.874 177.584 -0.109 0.000 1.091 11 A CA -0.428 51.523 52.037 -0.144 0.000 0.817 11 A CB 0.477 19.428 19.000 -0.082 0.000 1.069 11 A HN 0.440 nan 8.150 nan 0.000 0.492 12 A N 0.466 123.252 122.820 -0.057 0.000 2.548 12 A HA 0.250 4.569 4.320 -0.001 0.000 0.247 12 A C 0.879 178.430 177.584 -0.055 0.000 1.067 12 A CA -0.027 51.981 52.037 -0.048 0.000 0.757 12 A CB 0.041 19.022 19.000 -0.031 0.000 0.996 12 A HN 0.760 nan 8.150 nan 0.000 0.504 13 Q N 1.565 121.331 119.800 -0.056 0.000 2.435 13 Q HA 0.087 4.427 4.340 -0.001 0.000 0.207 13 Q C 1.050 177.026 176.000 -0.040 0.000 0.956 13 Q CA 1.177 56.947 55.803 -0.055 0.000 0.917 13 Q CB 0.337 29.042 28.738 -0.056 0.000 0.997 13 Q HN 0.944 nan 8.270 nan 0.000 0.497 14 G N -0.147 108.633 108.800 -0.033 0.000 3.000 14 G HA2 0.119 4.079 3.960 -0.001 0.000 0.170 14 G HA3 0.119 4.079 3.960 -0.001 0.000 0.170 14 G C -1.524 173.362 174.900 -0.023 0.000 1.160 14 G CA -0.461 44.623 45.100 -0.026 0.000 0.945 14 G HN 0.081 nan 8.290 nan 0.000 0.593 15 D N 0.934 121.323 120.400 -0.019 0.000 2.316 15 D HA 0.208 4.848 4.640 -0.001 0.000 0.245 15 D C 1.861 178.151 176.300 -0.017 0.000 1.171 15 D CA -0.579 53.411 54.000 -0.017 0.000 0.856 15 D CB 0.633 41.424 40.800 -0.015 0.000 1.090 15 D HN 0.446 nan 8.370 nan 0.000 0.476 16 I N 1.258 121.818 120.570 -0.017 0.000 3.241 16 I HA -0.078 4.091 4.170 -0.001 0.000 0.280 16 I C 1.002 177.111 176.117 -0.013 0.000 1.320 16 I CA 0.945 62.236 61.300 -0.016 0.000 1.413 16 I CB -0.494 37.497 38.000 -0.016 0.000 1.060 16 I HN 0.310 nan 8.210 nan 0.000 0.500 17 T N -1.563 112.983 114.554 -0.013 0.000 3.044 17 T HA 0.523 4.872 4.350 -0.001 0.000 0.250 17 T C 0.830 175.524 174.700 -0.010 0.000 1.081 17 T CA 0.182 62.275 62.100 -0.011 0.000 1.040 17 T CB -0.003 68.858 68.868 -0.011 0.000 0.962 17 T HN 0.386 nan 8.240 nan 0.000 0.506 18 A N 2.921 125.734 122.820 -0.011 0.000 2.306 18 A HA 0.688 5.007 4.320 -0.001 0.000 0.330 18 A C -2.456 175.121 177.584 -0.011 0.000 1.146 18 A CA -2.195 49.835 52.037 -0.011 0.000 0.827 18 A CB 0.312 19.305 19.000 -0.011 0.000 1.178 18 A HN 0.223 nan 8.150 nan 0.000 0.490 19 P HA 0.077 nan 4.420 nan 0.000 0.256 19 P C 0.909 178.202 177.300 -0.011 0.000 1.173 19 P CA 1.795 64.889 63.100 -0.009 0.000 0.768 19 P CB 0.239 31.934 31.700 -0.008 0.000 0.758 20 G N 3.264 112.057 108.800 -0.012 0.000 2.205 20 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.261 20 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.261 20 G C 1.142 176.031 174.900 -0.018 0.000 0.980 20 G CA 0.305 45.396 45.100 -0.014 0.000 0.632 20 G HN 0.729 nan 8.290 nan 0.000 0.533 21 G N 0.378 109.168 108.800 -0.017 0.000 2.448 21 G HA2 0.313 4.273 3.960 -0.001 0.000 0.218 21 G HA3 0.313 4.273 3.960 -0.001 0.000 0.218 21 G C 1.616 176.503 174.900 -0.022 0.000 1.135 21 G CA 1.929 47.017 45.100 -0.019 0.000 0.784 21 G HN 1.598 nan 8.290 nan 0.000 0.543 22 A N -0.015 122.793 122.820 -0.019 0.000 2.275 22 A HA 0.397 4.717 4.320 -0.001 0.000 0.212 22 A C 1.243 178.813 177.584 -0.023 0.000 1.201 22 A CA -0.453 51.572 52.037 -0.020 0.000 0.843 22 A CB -0.015 18.977 19.000 -0.014 0.000 0.873 22 A HN 0.306 nan 8.150 nan 0.000 0.492 23 R N 0.009 120.493 120.500 -0.026 0.000 2.623 23 R HA 0.217 4.557 4.340 -0.001 0.000 0.271 23 R C 0.572 176.846 176.300 -0.044 0.000 1.043 23 R CA 0.080 56.162 56.100 -0.029 0.000 1.083 23 R CB 0.412 30.695 30.300 -0.028 0.000 0.974 23 R HN 0.349 nan 8.270 nan 0.000 0.436 24 R N 1.897 122.368 120.500 -0.048 0.000 2.334 24 R HA 0.204 4.543 4.340 -0.001 0.000 0.212 24 R C 0.032 176.279 176.300 -0.088 0.000 0.897 24 R CA 0.204 56.256 56.100 -0.080 0.000 1.056 24 R CB 0.355 30.614 30.300 -0.067 0.000 1.046 24 R HN 0.371 nan 8.270 nan 0.000 0.513 25 L N 0.638 121.827 121.223 -0.058 0.000 2.325 25 L HA 0.306 4.646 4.340 -0.001 0.000 0.278 25 L C 1.039 177.882 176.870 -0.046 0.000 1.023 25 L CA -0.418 54.391 54.840 -0.052 0.000 0.811 25 L CB 1.986 44.027 42.059 -0.031 0.000 1.249 25 L HN 0.020 nan 8.230 nan 0.000 0.431 26 T N -2.222 112.304 114.554 -0.047 0.000 3.092 26 T HA 0.521 4.871 4.350 -0.001 0.000 0.258 26 T C 0.460 175.143 174.700 -0.028 0.000 1.031 26 T CA 0.112 62.189 62.100 -0.039 0.000 0.925 26 T CB 0.397 69.239 68.868 -0.044 0.000 1.036 26 T HN 0.860 nan 8.240 nan 0.000 0.544 27 G N 0.458 109.243 108.800 -0.024 0.000 2.323 27 G HA2 0.352 4.312 3.960 -0.001 0.000 0.291 27 G HA3 0.352 4.312 3.960 -0.001 0.000 0.291 27 G C -2.187 172.705 174.900 -0.013 0.000 1.278 27 G CA -0.794 44.296 45.100 -0.017 0.000 0.860 27 G HN 0.180 nan 8.290 nan 0.000 0.504 28 D N -0.254 120.140 120.400 -0.009 0.000 2.351 28 D HA 0.422 5.061 4.640 -0.001 0.000 0.251 28 D C 1.251 177.549 176.300 -0.004 0.000 1.137 28 D CA -0.092 53.905 54.000 -0.006 0.000 0.879 28 D CB 1.176 41.973 40.800 -0.004 0.000 1.181 28 D HN 0.215 nan 8.370 nan 0.000 0.448 29 Q N 2.016 121.815 119.800 -0.001 0.000 2.408 29 Q HA -0.001 4.338 4.340 -0.001 0.000 0.205 29 Q C 1.662 177.666 176.000 0.006 0.000 0.919 29 Q CA 0.365 56.169 55.803 0.003 0.000 0.932 29 Q CB -0.054 28.688 28.738 0.006 0.000 1.058 29 Q HN 0.568 nan 8.270 nan 0.000 0.517 30 T N 1.725 116.281 114.554 0.005 0.000 2.597 30 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 30 T C 1.863 176.566 174.700 0.005 0.000 1.053 30 T CA 2.072 64.175 62.100 0.005 0.000 1.165 30 T CB -0.268 68.602 68.868 0.003 0.000 0.863 30 T HN 0.446 nan 8.240 nan 0.000 0.427 31 A N 1.249 124.072 122.820 0.004 0.000 1.933 31 A HA 0.168 4.488 4.320 -0.001 0.000 0.218 31 A C 2.633 180.222 177.584 0.008 0.000 1.175 31 A CA 1.890 53.929 52.037 0.004 0.000 0.628 31 A CB -1.052 17.950 19.000 0.002 0.000 0.814 31 A HN 0.543 nan 8.150 nan 0.000 0.444 32 A N -0.857 121.969 122.820 0.011 0.000 1.930 32 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 32 A C 2.086 179.684 177.584 0.023 0.000 1.175 32 A CA 1.562 53.610 52.037 0.018 0.000 0.627 32 A CB -0.490 18.521 19.000 0.019 0.000 0.815 32 A HN 0.444 nan 8.150 nan 0.000 0.443 33 L N -0.051 121.183 121.223 0.019 0.000 2.056 33 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 33 L C 2.655 179.531 176.870 0.010 0.000 1.078 33 L CA 1.628 56.480 54.840 0.019 0.000 0.749 33 L CB -0.343 41.726 42.059 0.016 0.000 0.901 33 L HN 0.348 nan 8.230 nan 0.000 0.433 34 R N -0.835 119.668 120.500 0.005 0.000 2.115 34 R HA -0.101 4.239 4.340 -0.001 0.000 0.230 34 R C 1.349 177.646 176.300 -0.005 0.000 1.111 34 R CA 1.248 57.346 56.100 -0.003 0.000 0.976 34 R CB -0.581 29.716 30.300 -0.004 0.000 0.870 34 R HN 0.334 nan 8.270 nan 0.000 0.445 35 D N 0.359 120.760 120.400 0.003 0.000 2.371 35 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 35 D C 0.956 177.260 176.300 0.006 0.000 0.986 35 D CA 0.865 54.868 54.000 0.004 0.000 0.899 35 D CB 0.147 40.955 40.800 0.013 0.000 0.902 35 D HN 0.010 nan 8.370 nan 0.000 0.530 36 S N -0.465 115.241 115.700 0.009 0.000 2.556 36 S HA 0.201 4.671 4.470 -0.001 0.000 0.216 36 S C 0.645 175.224 174.600 -0.034 0.000 0.970 36 S CA -0.215 57.988 58.200 0.006 0.000 0.912 36 S CB 0.465 63.690 63.200 0.041 0.000 0.790 36 S HN 0.166 nan 8.310 nan 0.000 0.504 37 L N 1.663 122.862 121.223 -0.039 0.000 2.265 37 L HA 0.562 4.901 4.340 -0.001 0.000 0.289 37 L C -0.136 176.686 176.870 -0.080 0.000 1.033 37 L CA -0.297 54.507 54.840 -0.060 0.000 0.814 37 L CB 1.572 43.605 42.059 -0.044 0.000 1.203 37 L HN -0.014 nan 8.230 nan 0.000 0.423 38 S N 0.851 116.481 115.700 -0.116 0.000 2.649 38 S HA 0.253 4.723 4.470 -0.001 0.000 0.274 38 S C -0.214 174.250 174.600 -0.227 0.000 1.176 38 S CA -0.778 57.342 58.200 -0.133 0.000 0.988 38 S CB 1.153 64.285 63.200 -0.113 0.000 1.071 38 S HN 0.731 nan 8.310 nan 0.000 0.478 39 D N 2.955 123.212 120.400 -0.238 0.000 2.339 39 D HA 0.071 4.711 4.640 -0.001 0.000 0.217 39 D C 0.673 176.843 176.300 -0.216 0.000 1.050 39 D CA -0.120 53.636 54.000 -0.408 0.000 0.856 39 D CB -0.166 40.487 40.800 -0.244 0.000 0.922 39 D HN 0.673 nan 8.370 nan 0.000 0.518 40 K N 0.564 120.923 120.400 -0.068 0.000 2.455 40 K HA 0.120 4.440 4.320 -0.001 0.000 0.269 40 K C -2.404 174.306 176.600 0.183 0.000 0.972 40 K CA -1.026 55.285 56.287 0.040 0.000 0.938 40 K CB -0.210 32.290 32.500 0.001 0.000 0.931 40 K HN -0.129 nan 8.250 nan 0.000 0.507 41 P HA 0.038 nan 4.420 nan 0.000 0.271 41 P C -1.262 176.051 177.300 0.021 0.000 1.218 41 P CA -0.262 62.880 63.100 0.069 0.000 0.780 41 P CB 1.068 32.772 31.700 0.008 0.000 0.901 42 A N 2.607 125.393 122.820 -0.056 0.000 2.274 42 A HA 0.252 4.572 4.320 -0.001 0.000 0.309 42 A C 1.235 178.769 177.584 -0.083 0.000 1.226 42 A CA -0.454 51.545 52.037 -0.064 0.000 0.853 42 A CB 0.290 19.238 19.000 -0.088 0.000 1.146 42 A HN 0.545 nan 8.150 nan 0.000 0.518 43 K N 1.409 121.763 120.400 -0.076 0.000 2.116 43 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 43 K C -0.089 176.435 176.600 -0.127 0.000 1.052 43 K CA 0.914 57.160 56.287 -0.069 0.000 0.952 43 K CB 0.013 32.490 32.500 -0.038 0.000 0.729 43 K HN 0.837 nan 8.250 nan 0.000 0.446 44 N N -0.295 118.277 118.700 -0.213 0.000 2.455 44 N HA 0.378 5.117 4.740 -0.001 0.000 0.278 44 N C -1.108 174.212 175.510 -0.316 0.000 1.291 44 N CA -0.536 52.238 53.050 -0.459 0.000 0.780 44 N CB 2.189 40.136 38.487 -0.900 0.000 1.520 44 N HN -0.087 nan 8.380 nan 0.000 0.486 45 I N 1.279 121.655 120.570 -0.324 0.000 2.619 45 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 45 I C -0.967 175.025 176.117 -0.209 0.000 1.100 45 I CA -0.577 60.633 61.300 -0.149 0.000 1.043 45 I CB 2.401 40.423 38.000 0.037 0.000 1.239 45 I HN 0.298 nan 8.210 nan 0.000 0.420 46 I N 6.614 127.111 120.570 -0.121 0.000 2.447 46 I HA 0.349 4.519 4.170 -0.001 0.000 0.287 46 I C -1.140 174.905 176.117 -0.120 0.000 1.023 46 I CA -0.666 60.566 61.300 -0.114 0.000 1.083 46 I CB 2.132 40.144 38.000 0.019 0.000 1.245 46 I HN 0.265 nan 8.210 nan 0.000 0.434 47 L N 8.112 129.220 121.223 -0.193 0.000 2.305 47 L HA 0.590 4.930 4.340 -0.001 0.000 0.284 47 L C -1.333 175.436 176.870 -0.168 0.000 1.013 47 L CA -0.279 54.463 54.840 -0.163 0.000 0.819 47 L CB 1.070 43.048 42.059 -0.134 0.000 1.227 47 L HN 0.356 nan 8.230 nan 0.000 0.417 48 L N 6.522 127.647 121.223 -0.163 0.000 2.333 48 L HA 0.528 4.868 4.340 -0.001 0.000 0.280 48 L C -0.510 176.247 176.870 -0.188 0.000 1.004 48 L CA -0.462 54.288 54.840 -0.150 0.000 0.820 48 L CB 1.712 43.692 42.059 -0.131 0.000 1.247 48 L HN 0.510 nan 8.230 nan 0.000 0.416 49 I N 2.235 122.705 120.570 -0.168 0.000 2.406 49 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 49 I C 0.662 176.707 176.117 -0.119 0.000 0.999 49 I CA -0.250 60.938 61.300 -0.186 0.000 1.124 49 I CB 1.948 39.838 38.000 -0.182 0.000 1.289 49 I HN 0.623 nan 8.210 nan 0.000 0.441 50 G N 4.063 112.787 108.800 -0.126 0.000 2.327 50 G HA2 0.167 4.126 3.960 -0.001 0.000 0.302 50 G HA3 0.167 4.126 3.960 -0.001 0.000 0.302 50 G C -0.131 174.722 174.900 -0.079 0.000 1.113 50 G CA -0.320 44.716 45.100 -0.107 0.000 0.921 50 G HN 0.659 nan 8.290 nan 0.000 0.425 51 D N 2.016 122.388 120.400 -0.047 0.000 2.376 51 D HA 0.322 4.962 4.640 -0.001 0.000 0.278 51 D C 1.518 177.730 176.300 -0.148 0.000 1.384 51 D CA 1.257 55.243 54.000 -0.025 0.000 1.033 51 D CB -0.338 40.489 40.800 0.046 0.000 1.102 51 D HN 0.845 nan 8.370 nan 0.000 0.530 52 G N 4.024 112.658 108.800 -0.276 0.000 2.141 52 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 52 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 52 G C 0.524 175.241 174.900 -0.305 0.000 0.982 52 G CA 0.165 44.829 45.100 -0.727 0.000 0.662 52 G HN 0.583 nan 8.290 nan 0.000 0.527 53 M N 2.110 121.620 119.600 -0.149 0.000 2.974 53 M HA 0.483 4.963 4.480 -0.001 0.000 0.301 53 M C 1.023 177.296 176.300 -0.044 0.000 1.409 53 M CA 0.483 55.738 55.300 -0.075 0.000 1.515 53 M CB -0.599 31.951 32.600 -0.084 0.000 1.163 53 M HN 0.272 nan 8.290 nan 0.000 0.520 54 G N 1.754 110.549 108.800 -0.009 0.000 2.525 54 G HA2 0.111 4.070 3.960 -0.001 0.000 0.287 54 G HA3 0.111 4.070 3.960 -0.001 0.000 0.287 54 G C 0.298 175.221 174.900 0.038 0.000 1.350 54 G CA -0.391 44.727 45.100 0.029 0.000 1.039 54 G HN 0.663 nan 8.290 nan 0.000 0.513 55 D N -0.672 119.759 120.400 0.053 0.000 2.182 55 D HA -0.151 4.489 4.640 -0.001 0.000 0.201 55 D C 2.467 178.804 176.300 0.061 0.000 0.986 55 D CA 1.573 55.606 54.000 0.055 0.000 0.847 55 D CB 0.055 40.889 40.800 0.057 0.000 0.942 55 D HN 0.267 nan 8.370 nan 0.000 0.467 56 S N 0.401 116.138 115.700 0.061 0.000 2.368 56 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 56 S C 1.749 176.390 174.600 0.068 0.000 1.030 56 S CA 1.199 59.434 58.200 0.057 0.000 0.999 56 S CB 0.102 63.330 63.200 0.048 0.000 0.844 56 S HN 0.075 nan 8.310 nan 0.000 0.459 57 E N 1.078 121.321 120.200 0.072 0.000 2.107 57 E HA 0.064 4.414 4.350 -0.001 0.000 0.191 57 E C 1.911 178.576 176.600 0.109 0.000 0.982 57 E CA 0.892 57.343 56.400 0.084 0.000 0.809 57 E CB -0.268 29.470 29.700 0.064 0.000 0.756 57 E HN 0.557 nan 8.360 nan 0.000 0.459 58 I N 0.618 121.251 120.570 0.104 0.000 2.179 58 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 58 I C 2.002 178.246 176.117 0.212 0.000 1.088 58 I CA 1.454 62.860 61.300 0.176 0.000 1.357 58 I CB -0.489 37.588 38.000 0.127 0.000 1.051 58 I HN 0.137 nan 8.210 nan 0.000 0.409 59 T N 0.863 115.493 114.554 0.127 0.000 2.708 59 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 59 T C 2.057 176.815 174.700 0.096 0.000 1.037 59 T CA 1.470 63.624 62.100 0.090 0.000 1.146 59 T CB -0.408 68.498 68.868 0.064 0.000 0.865 59 T HN 0.479 nan 8.240 nan 0.000 0.435 60 A N 1.348 124.234 122.820 0.111 0.000 1.933 60 A HA 0.158 4.478 4.320 -0.001 0.000 0.218 60 A C 2.588 180.285 177.584 0.188 0.000 1.175 60 A CA 1.822 53.934 52.037 0.126 0.000 0.628 60 A CB -0.955 18.108 19.000 0.105 0.000 0.814 60 A HN 0.527 nan 8.150 nan 0.000 0.444 61 A N -0.844 122.116 122.820 0.235 0.000 1.970 61 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 61 A C 2.219 179.978 177.584 0.292 0.000 1.170 61 A CA 1.267 53.514 52.037 0.349 0.000 0.645 61 A CB -0.400 18.854 19.000 0.423 0.000 0.816 61 A HN 0.511 nan 8.150 nan 0.000 0.447 62 R N -0.028 120.488 120.500 0.027 0.000 2.066 62 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 62 R C 1.759 177.951 176.300 -0.181 0.000 1.131 62 R CA 1.657 57.460 56.100 -0.495 0.000 0.955 62 R CB -0.300 29.726 30.300 -0.456 0.000 0.851 62 R HN 0.497 nan 8.270 nan 0.000 0.432 63 N N 0.137 118.822 118.700 -0.026 0.000 2.043 63 N HA -0.240 4.499 4.740 -0.001 0.000 0.193 63 N C 1.543 177.078 175.510 0.041 0.000 1.037 63 N CA 1.543 54.599 53.050 0.010 0.000 0.851 63 N CB -0.779 37.739 38.487 0.052 0.000 1.027 63 N HN 0.299 nan 8.380 nan 0.000 0.422 64 Y N 1.020 121.343 120.300 0.039 0.000 2.089 64 Y HA -0.117 4.433 4.550 -0.000 0.000 0.282 64 Y C 2.271 178.222 175.900 0.085 0.000 1.139 64 Y CA 2.217 60.364 58.100 0.077 0.000 1.123 64 Y CB -0.415 38.137 38.460 0.154 0.000 0.980 64 Y HN 0.094 nan 8.280 nan 0.000 0.493 65 A N -0.930 122.066 122.820 0.295 0.000 2.021 65 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 65 A C 1.764 179.377 177.584 0.048 0.000 1.163 65 A CA 1.377 53.569 52.037 0.259 0.000 0.676 65 A CB -0.121 19.174 19.000 0.492 0.000 0.818 65 A HN 0.494 nan 8.150 nan 0.000 0.453 66 E N -1.417 118.737 120.200 -0.076 0.000 2.485 66 E HA 0.316 4.666 4.350 -0.001 0.000 0.213 66 E C 0.767 177.309 176.600 -0.097 0.000 0.923 66 E CA 0.740 57.069 56.400 -0.118 0.000 1.054 66 E CB 0.594 30.132 29.700 -0.270 0.000 1.077 66 E HN 0.691 nan 8.360 nan 0.000 0.509 67 G N 1.072 109.812 108.800 -0.098 0.000 2.705 67 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 67 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 67 G C 0.816 175.675 174.900 -0.068 0.000 1.285 67 G CA -0.047 45.007 45.100 -0.076 0.000 0.800 67 G HN 0.217 nan 8.290 nan 0.000 0.611 68 A N 0.278 123.071 122.820 -0.044 0.000 1.948 68 A HA 0.220 4.540 4.320 -0.001 0.000 0.220 68 A C 2.647 180.216 177.584 -0.025 0.000 1.177 68 A CA 2.684 54.703 52.037 -0.030 0.000 0.636 68 A CB -0.562 18.428 19.000 -0.017 0.000 0.815 68 A HN 2.405 nan 8.150 nan 0.000 0.449 69 G N -0.990 107.795 108.800 -0.025 0.000 3.141 69 G HA2 0.410 4.370 3.960 -0.001 0.000 0.218 69 G HA3 0.410 4.370 3.960 -0.001 0.000 0.218 69 G C 0.724 175.618 174.900 -0.010 0.000 1.170 69 G CA 0.575 45.665 45.100 -0.018 0.000 0.769 69 G HN 0.739 nan 8.290 nan 0.000 0.546 70 G N -0.468 108.319 108.800 -0.022 0.000 2.588 70 G HA2 0.442 4.402 3.960 -0.001 0.000 0.278 70 G HA3 0.442 4.402 3.960 -0.001 0.000 0.278 70 G C -1.175 173.766 174.900 0.069 0.000 1.307 70 G CA -0.589 44.506 45.100 -0.008 0.000 1.016 70 G HN 0.186 nan 8.290 nan 0.000 0.503 71 F N -0.753 119.114 119.950 -0.139 0.000 2.630 71 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 71 F C -1.541 174.229 175.800 -0.050 0.000 1.184 71 F CA -1.919 56.030 58.000 -0.084 0.000 1.011 71 F CB 1.309 40.295 39.000 -0.024 0.000 1.268 71 F HN 0.259 nan 8.300 nan 0.000 0.480 72 F N 5.852 125.611 119.950 -0.317 0.000 2.471 72 F HA 0.287 4.813 4.527 -0.000 0.000 0.365 72 F C 1.413 176.719 175.800 -0.822 0.000 1.095 72 F CA -0.149 57.614 58.000 -0.396 0.000 1.174 72 F CB 1.210 40.050 39.000 -0.266 0.000 1.105 72 F HN 0.530 nan 8.300 nan 0.000 0.535 73 K N 1.819 122.035 120.400 -0.308 0.000 2.362 73 K HA -0.016 4.303 4.320 -0.001 0.000 0.200 73 K C 1.917 178.370 176.600 -0.244 0.000 1.046 73 K CA 0.989 57.081 56.287 -0.325 0.000 0.952 73 K CB -0.055 32.420 32.500 -0.041 0.000 0.753 73 K HN 0.853 nan 8.250 nan 0.000 0.466 74 G N 0.270 108.948 108.800 -0.204 0.000 2.724 74 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.217 74 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.217 74 G C 1.350 176.130 174.900 -0.200 0.000 1.251 74 G CA -0.065 44.925 45.100 -0.182 0.000 0.867 74 G HN 0.072 nan 8.290 nan 0.000 0.590 75 I N 1.566 122.001 120.570 -0.225 0.000 2.145 75 I HA -0.180 3.990 4.170 -0.001 0.000 0.244 75 I C 1.572 177.619 176.117 -0.116 0.000 1.075 75 I CA 1.461 62.652 61.300 -0.182 0.000 1.332 75 I CB -0.098 37.748 38.000 -0.256 0.000 1.033 75 I HN 0.125 nan 8.210 nan 0.000 0.410 76 D N 0.534 120.832 120.400 -0.170 0.000 2.339 76 D HA 0.113 4.752 4.640 -0.001 0.000 0.217 76 D C 1.813 178.095 176.300 -0.031 0.000 1.050 76 D CA 0.564 54.505 54.000 -0.099 0.000 0.856 76 D CB 0.375 41.117 40.800 -0.096 0.000 0.922 76 D HN 0.311 nan 8.370 nan 0.000 0.518 77 A N 0.229 122.966 122.820 -0.139 0.000 2.218 77 A HA 0.108 4.427 4.320 -0.001 0.000 0.209 77 A C 0.971 178.581 177.584 0.043 0.000 1.168 77 A CA -0.041 52.020 52.037 0.040 0.000 0.804 77 A CB -0.166 18.800 19.000 -0.057 0.000 0.834 77 A HN 0.108 nan 8.150 nan 0.000 0.482 78 L N 1.071 122.306 121.223 0.018 0.000 2.361 78 L HA 0.211 4.551 4.340 -0.001 0.000 0.278 78 L C -1.113 175.810 176.870 0.087 0.000 1.113 78 L CA -1.164 53.706 54.840 0.051 0.000 0.849 78 L CB 0.785 42.866 42.059 0.036 0.000 1.155 78 L HN 0.125 nan 8.230 nan 0.000 0.452 79 P HA -0.022 nan 4.420 nan 0.000 0.231 79 P C -0.032 177.316 177.300 0.080 0.000 1.168 79 P CA 0.606 63.770 63.100 0.106 0.000 0.779 79 P CB 0.616 32.392 31.700 0.127 0.000 0.844 80 L N 1.264 122.532 121.223 0.075 0.000 2.298 80 L HA 0.392 4.731 4.340 -0.001 0.000 0.284 80 L C 0.390 177.280 176.870 0.035 0.000 1.013 80 L CA -0.299 54.569 54.840 0.048 0.000 0.824 80 L CB 1.012 43.094 42.059 0.038 0.000 1.221 80 L HN -0.064 nan 8.230 nan 0.000 0.418 81 T N 0.022 114.593 114.554 0.029 0.000 2.907 81 T HA 0.977 5.327 4.350 -0.001 0.000 0.292 81 T C -0.043 174.668 174.700 0.018 0.000 1.043 81 T CA -0.623 61.486 62.100 0.016 0.000 1.003 81 T CB 2.577 71.459 68.868 0.024 0.000 1.084 81 T HN 0.718 nan 8.240 nan 0.000 0.483 82 G N 0.424 109.229 108.800 0.008 0.000 2.782 82 G HA2 0.600 4.560 3.960 -0.001 0.000 0.304 82 G HA3 0.600 4.560 3.960 -0.001 0.000 0.304 82 G C -2.104 172.812 174.900 0.026 0.000 1.315 82 G CA -0.931 44.186 45.100 0.029 0.000 0.791 82 G HN 0.697 nan 8.290 nan 0.000 0.519 83 Q N -0.285 119.557 119.800 0.070 0.000 2.337 83 Q HA 0.582 4.922 4.340 -0.001 0.000 0.270 83 Q C -1.363 174.767 176.000 0.217 0.000 1.043 83 Q CA -0.779 55.090 55.803 0.110 0.000 0.794 83 Q CB 2.340 31.145 28.738 0.113 0.000 1.281 83 Q HN 0.689 nan 8.270 nan 0.000 0.446 84 Y N -1.014 119.357 120.300 0.118 0.000 2.485 84 Y HA 0.826 5.376 4.550 -0.001 0.000 0.345 84 Y C -0.473 175.536 175.900 0.182 0.000 0.998 84 Y CA -1.899 56.285 58.100 0.139 0.000 1.059 84 Y CB 0.407 38.945 38.460 0.131 0.000 1.234 84 Y HN 0.561 nan 8.280 nan 0.000 0.461 85 T N 0.325 115.016 114.554 0.228 0.000 2.913 85 T HA 0.478 4.828 4.350 -0.001 0.000 0.287 85 T C -0.568 174.093 174.700 -0.066 0.000 1.008 85 T CA -0.147 62.009 62.100 0.095 0.000 1.067 85 T CB 0.636 69.615 68.868 0.184 0.000 0.996 85 T HN 0.985 nan 8.240 nan 0.000 0.513 86 H N -1.473 117.608 119.070 0.018 0.000 3.074 86 H HA 0.325 4.881 4.556 -0.001 0.000 0.227 86 H C -0.734 174.556 175.328 -0.062 0.000 1.365 86 H CA -1.238 54.724 56.048 -0.143 0.000 1.078 86 H CB -1.393 28.320 29.762 -0.083 0.000 2.347 86 H HN 0.694 nan 8.280 nan 0.000 0.567 87 Y N 0.342 120.605 120.300 -0.062 0.000 2.397 87 Y HA 0.680 5.230 4.550 -0.001 0.000 0.335 87 Y C 0.451 176.333 175.900 -0.030 0.000 1.213 87 Y CA -0.854 57.230 58.100 -0.027 0.000 1.391 87 Y CB 0.455 38.884 38.460 -0.052 0.000 1.293 87 Y HN 0.377 nan 8.280 nan 0.000 0.557 88 A N 3.746 126.595 122.820 0.048 0.000 2.336 88 A HA 0.832 5.152 4.320 -0.001 0.000 0.291 88 A C -0.808 176.795 177.584 0.032 0.000 1.266 88 A CA -1.015 51.005 52.037 -0.029 0.000 0.891 88 A CB 0.402 19.399 19.000 -0.005 0.000 1.366 88 A HN 0.826 nan 8.150 nan 0.000 0.507 89 L N -0.055 121.176 121.223 0.014 0.000 2.354 89 L HA 0.402 4.742 4.340 -0.001 0.000 0.264 89 L C 0.070 176.957 176.870 0.028 0.000 1.008 89 L CA -0.855 53.997 54.840 0.021 0.000 0.819 89 L CB 1.632 43.699 42.059 0.014 0.000 1.339 89 L HN 0.781 nan 8.230 nan 0.000 0.420 90 N N 1.770 120.468 118.700 -0.004 0.000 2.458 90 N HA 0.034 4.773 4.740 -0.001 0.000 0.270 90 N C 0.480 175.974 175.510 -0.026 0.000 1.102 90 N CA -0.026 53.022 53.050 -0.005 0.000 0.967 90 N CB 1.441 39.913 38.487 -0.025 0.000 1.078 90 N HN 0.676 nan 8.380 nan 0.000 0.471 91 K N 3.476 123.838 120.400 -0.062 0.000 2.057 91 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 91 K C 1.155 177.657 176.600 -0.164 0.000 1.049 91 K CA 1.108 57.273 56.287 -0.203 0.000 0.931 91 K CB 0.237 32.426 32.500 -0.518 0.000 0.714 91 K HN 0.517 nan 8.250 nan 0.000 0.440 92 K N -0.236 120.096 120.400 -0.114 0.000 2.001 92 K HA -0.085 4.235 4.320 -0.001 0.000 0.208 92 K C 2.224 178.796 176.600 -0.046 0.000 1.048 92 K CA 1.985 58.226 56.287 -0.076 0.000 0.932 92 K CB -0.543 31.923 32.500 -0.056 0.000 0.715 92 K HN 0.392 nan 8.250 nan 0.000 0.437 93 T N -3.099 111.433 114.554 -0.036 0.000 3.051 93 T HA 0.175 4.525 4.350 -0.001 0.000 0.255 93 T C 1.429 176.120 174.700 -0.016 0.000 1.085 93 T CA 0.826 62.915 62.100 -0.019 0.000 1.109 93 T CB 0.223 69.083 68.868 -0.013 0.000 0.921 93 T HN 0.360 nan 8.240 nan 0.000 0.488 94 G N 1.493 110.276 108.800 -0.029 0.000 2.148 94 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 94 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 94 G C -0.051 174.843 174.900 -0.010 0.000 0.981 94 G CA 0.277 45.364 45.100 -0.022 0.000 0.670 94 G HN 0.674 nan 8.290 nan 0.000 0.528 95 K N 0.603 120.989 120.400 -0.022 0.000 2.098 95 K HA 0.462 4.781 4.320 -0.001 0.000 0.261 95 K C -2.355 174.195 176.600 -0.084 0.000 0.987 95 K CA -2.048 54.216 56.287 -0.038 0.000 0.916 95 K CB 1.063 33.542 32.500 -0.034 0.000 1.039 95 K HN -0.029 nan 8.250 nan 0.000 0.455 96 P HA -0.083 nan 4.420 nan 0.000 0.266 96 P C -1.070 175.935 177.300 -0.492 0.000 1.195 96 P CA 0.231 63.165 63.100 -0.275 0.000 0.768 96 P CB 0.435 31.833 31.700 -0.504 0.000 0.838 97 D N 2.115 122.330 120.400 -0.310 0.000 2.453 97 D HA 0.111 4.750 4.640 -0.001 0.000 0.238 97 D C 0.266 176.446 176.300 -0.200 0.000 1.088 97 D CA -0.527 53.329 54.000 -0.240 0.000 0.854 97 D CB 0.488 41.266 40.800 -0.037 0.000 1.076 97 D HN 0.240 nan 8.370 nan 0.000 0.533 98 Y N 1.707 122.069 120.300 0.103 0.000 2.384 98 Y HA -0.036 4.513 4.550 -0.000 0.000 0.289 98 Y C 1.081 177.070 175.900 0.147 0.000 1.152 98 Y CA 0.504 58.665 58.100 0.102 0.000 1.258 98 Y CB 0.192 38.680 38.460 0.046 0.000 0.979 98 Y HN 0.166 nan 8.280 nan 0.000 0.549 99 V N 0.463 120.535 119.914 0.263 0.000 2.305 99 V HA 0.162 4.282 4.120 -0.001 0.000 0.275 99 V C 0.273 176.531 176.094 0.274 0.000 1.020 99 V CA -0.985 61.492 62.300 0.294 0.000 0.811 99 V CB 1.092 33.084 31.823 0.281 0.000 1.031 99 V HN 0.046 nan 8.190 nan 0.000 0.439 100 T N 3.514 118.238 114.554 0.285 0.000 2.860 100 T HA 0.219 4.569 4.350 -0.001 0.000 0.299 100 T C -0.015 174.736 174.700 0.084 0.000 1.045 100 T CA -0.249 61.951 62.100 0.167 0.000 1.071 100 T CB 0.673 69.629 68.868 0.146 0.000 0.985 100 T HN 0.915 nan 8.240 nan 0.000 0.537 101 D N 0.952 121.291 120.400 -0.102 0.000 2.549 101 D HA 0.287 4.927 4.640 -0.001 0.000 0.270 101 D C 1.236 177.245 176.300 -0.485 0.000 1.181 101 D CA -0.540 53.268 54.000 -0.320 0.000 1.070 101 D CB 0.704 41.435 40.800 -0.115 0.000 1.154 101 D HN 0.428 nan 8.370 nan 0.000 0.602 102 S N -0.831 114.577 115.700 -0.486 0.000 2.355 102 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 102 S C 2.059 176.467 174.600 -0.321 0.000 1.031 102 S CA 1.551 59.481 58.200 -0.450 0.000 0.993 102 S CB -0.862 62.210 63.200 -0.214 0.000 0.859 102 S HN 0.597 nan 8.310 nan 0.000 0.453 103 A N 1.504 124.176 122.820 -0.246 0.000 1.873 103 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 103 A C 2.448 179.833 177.584 -0.332 0.000 1.193 103 A CA 2.153 54.035 52.037 -0.259 0.000 0.629 103 A CB -1.446 17.433 19.000 -0.201 0.000 0.826 103 A HN 0.761 nan 8.150 nan 0.000 0.447 104 A N -0.055 122.581 122.820 -0.307 0.000 1.969 104 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 104 A C 2.441 179.831 177.584 -0.323 0.000 1.169 104 A CA 2.135 53.986 52.037 -0.310 0.000 0.635 104 A CB -0.815 18.045 19.000 -0.234 0.000 0.810 104 A HN 0.905 nan 8.150 nan 0.000 0.445 105 S N 0.076 115.585 115.700 -0.319 0.000 2.406 105 S HA 0.150 4.620 4.470 -0.001 0.000 0.228 105 S C 2.057 176.311 174.600 -0.576 0.000 1.020 105 S CA 0.969 58.999 58.200 -0.283 0.000 0.965 105 S CB -0.498 62.597 63.200 -0.175 0.000 0.798 105 S HN 0.764 nan 8.310 nan 0.000 0.488 106 A N 1.904 124.238 122.820 -0.810 0.000 1.929 106 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 106 A C 2.366 179.259 177.584 -1.151 0.000 1.176 106 A CA 1.820 52.980 52.037 -1.462 0.000 0.628 106 A CB -1.504 17.018 19.000 -0.796 0.000 0.816 106 A HN 0.502 nan 8.150 nan 0.000 0.444 107 T N 0.348 114.500 114.554 -0.670 0.000 2.746 107 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 107 T C 2.214 176.627 174.700 -0.479 0.000 1.039 107 T CA 1.517 63.314 62.100 -0.505 0.000 1.142 107 T CB -0.405 68.231 68.868 -0.387 0.000 0.866 107 T HN 0.583 nan 8.240 nan 0.000 0.444 108 A N 1.369 123.928 122.820 -0.435 0.000 1.902 108 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 108 A C 2.125 179.606 177.584 -0.172 0.000 1.181 108 A CA 1.826 53.684 52.037 -0.299 0.000 0.623 108 A CB -1.019 17.835 19.000 -0.242 0.000 0.818 108 A HN 0.869 nan 8.150 nan 0.000 0.443 109 W N 0.808 122.058 121.300 -0.084 0.000 2.770 109 W HA 0.111 4.771 4.660 -0.000 0.000 0.256 109 W C 1.622 178.196 176.519 0.091 0.000 1.291 109 W CA 0.996 58.356 57.345 0.026 0.000 1.396 109 W CB -0.829 28.679 29.460 0.079 0.000 1.114 109 W HN 0.287 nan 8.180 nan 0.000 0.637 110 S N -1.627 113.963 115.700 -0.184 0.000 2.470 110 S HA 0.078 4.548 4.470 -0.001 0.000 0.222 110 S C 1.524 176.074 174.600 -0.083 0.000 1.024 110 S CA 1.045 59.240 58.200 -0.008 0.000 0.931 110 S CB -0.273 62.804 63.200 -0.206 0.000 0.791 110 S HN 0.225 nan 8.310 nan 0.000 0.513 111 T N 0.066 114.363 114.554 -0.429 0.000 2.978 111 T HA 0.458 4.808 4.350 -0.001 0.000 0.248 111 T C 1.317 175.183 174.700 -1.390 0.000 1.018 111 T CA 0.774 62.426 62.100 -0.746 0.000 1.026 111 T CB 0.007 68.631 68.868 -0.407 0.000 1.032 111 T HN 0.720 nan 8.240 nan 0.000 0.485 112 G N 1.173 109.415 108.800 -0.929 0.000 2.179 112 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.260 112 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.260 112 G C 0.167 174.844 174.900 -0.371 0.000 0.977 112 G CA 0.356 45.071 45.100 -0.642 0.000 0.641 112 G HN 0.659 nan 8.290 nan 0.000 0.533 113 V N 0.735 120.392 119.914 -0.428 0.000 2.628 113 V HA 0.710 4.830 4.120 -0.001 0.000 0.306 113 V C 0.294 176.213 176.094 -0.292 0.000 1.045 113 V CA -1.213 60.877 62.300 -0.351 0.000 0.905 113 V CB 1.624 33.107 31.823 -0.567 0.000 0.997 113 V HN 0.196 nan 8.190 nan 0.000 0.436 114 K N 2.524 122.790 120.400 -0.223 0.000 2.180 114 K HA 0.472 4.791 4.320 -0.001 0.000 0.251 114 K C -0.045 176.441 176.600 -0.191 0.000 1.014 114 K CA 0.024 56.177 56.287 -0.222 0.000 0.913 114 K CB 1.317 33.698 32.500 -0.199 0.000 1.008 114 K HN 0.885 nan 8.250 nan 0.000 0.490 115 T N -0.688 113.760 114.554 -0.176 0.000 2.648 115 T HA 0.426 4.776 4.350 -0.001 0.000 0.304 115 T C -1.461 173.196 174.700 -0.072 0.000 1.312 115 T CA -0.716 61.309 62.100 -0.124 0.000 1.023 115 T CB 0.230 68.955 68.868 -0.239 0.000 1.612 115 T HN 0.421 nan 8.240 nan 0.000 0.487 116 Y N 0.779 121.016 120.300 -0.104 0.000 2.392 116 Y HA 0.730 5.279 4.550 -0.001 0.000 0.323 116 Y C 0.287 176.147 175.900 -0.067 0.000 1.291 116 Y CA -1.295 56.759 58.100 -0.076 0.000 1.345 116 Y CB 0.139 38.560 38.460 -0.065 0.000 1.320 116 Y HN 0.343 nan 8.280 nan 0.000 0.518 117 N N 0.654 119.380 118.700 0.043 0.000 2.470 117 N HA 0.364 5.103 4.740 -0.001 0.000 0.268 117 N C 0.838 176.316 175.510 -0.053 0.000 1.136 117 N CA 0.959 53.988 53.050 -0.035 0.000 0.961 117 N CB 1.035 39.555 38.487 0.054 0.000 1.067 117 N HN 1.088 nan 8.380 nan 0.000 0.468 118 G N 0.317 109.022 108.800 -0.157 0.000 2.253 118 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.209 118 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.209 118 G C 0.151 174.905 174.900 -0.244 0.000 0.997 118 G CA 0.018 45.046 45.100 -0.119 0.000 0.640 118 G HN 0.855 nan 8.290 nan 0.000 0.496 119 A N 0.481 122.972 122.820 -0.549 0.000 2.363 119 A HA 0.770 5.089 4.320 -0.001 0.000 0.270 119 A C 0.005 177.368 177.584 -0.368 0.000 1.121 119 A CA 0.126 51.794 52.037 -0.615 0.000 0.800 119 A CB 0.496 18.795 19.000 -1.169 0.000 1.052 119 A HN 0.847 nan 8.150 nan 0.000 0.493 120 L N 2.124 123.200 121.223 -0.245 0.000 2.343 120 L HA 0.539 4.878 4.340 -0.001 0.000 0.278 120 L C 1.137 177.895 176.870 -0.188 0.000 0.996 120 L CA 0.083 54.786 54.840 -0.229 0.000 0.831 120 L CB 1.719 43.662 42.059 -0.194 0.000 1.232 120 L HN 1.194 nan 8.230 nan 0.000 0.413 121 G N 2.839 111.514 108.800 -0.209 0.000 2.203 121 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.263 121 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.263 121 G C -0.077 174.911 174.900 0.146 0.000 1.012 121 G CA 0.507 45.553 45.100 -0.090 0.000 0.749 121 G HN 0.643 nan 8.290 nan 0.000 0.512 122 V N -2.691 117.249 119.914 0.042 0.000 2.962 122 V HA 0.868 4.988 4.120 -0.001 0.000 0.313 122 V C 0.167 176.307 176.094 0.076 0.000 1.099 122 V CA -0.592 61.783 62.300 0.125 0.000 0.971 122 V CB 2.126 34.017 31.823 0.114 0.000 1.028 122 V HN 0.336 nan 8.190 nan 0.000 0.430 123 D N 2.638 123.139 120.400 0.168 0.000 2.496 123 D HA 0.251 4.891 4.640 -0.001 0.000 0.283 123 D C 1.234 177.607 176.300 0.122 0.000 1.214 123 D CA -0.167 53.875 54.000 0.070 0.000 1.089 123 D CB 0.489 41.350 40.800 0.103 0.000 1.141 123 D HN 0.779 nan 8.370 nan 0.000 0.580 124 I N -3.201 117.354 120.570 -0.026 0.000 3.334 124 I HA 0.015 4.185 4.170 -0.001 0.000 0.282 124 I C 0.525 176.477 176.117 -0.276 0.000 1.313 124 I CA 0.592 61.842 61.300 -0.084 0.000 1.396 124 I CB -0.450 37.421 38.000 -0.215 0.000 1.054 124 I HN 0.194 nan 8.210 nan 0.000 0.495 125 H N 1.893 121.011 119.070 0.080 0.000 2.505 125 H HA 0.280 4.836 4.556 -0.001 0.000 0.286 125 H C 0.045 175.405 175.328 0.053 0.000 1.072 125 H CA -0.035 56.035 56.048 0.038 0.000 1.141 125 H CB -0.099 29.683 29.762 0.035 0.000 1.550 125 H HN 0.522 nan 8.280 nan 0.000 0.547 126 E N 0.532 120.834 120.200 0.170 0.000 2.805 126 E HA -0.202 4.147 4.350 -0.001 0.000 0.266 126 E C 0.379 177.052 176.600 0.121 0.000 1.092 126 E CA 0.427 56.924 56.400 0.162 0.000 0.781 126 E CB -0.540 29.230 29.700 0.116 0.000 1.379 126 E HN 0.271 nan 8.360 nan 0.000 0.433 127 K N 1.939 122.421 120.400 0.136 0.000 2.276 127 K HA 0.074 4.394 4.320 -0.001 0.000 0.283 127 K C -0.299 176.287 176.600 -0.023 0.000 1.044 127 K CA -0.254 56.050 56.287 0.030 0.000 0.944 127 K CB 0.667 33.176 32.500 0.015 0.000 1.012 127 K HN -0.066 nan 8.250 nan 0.000 0.472 128 D N 2.790 123.111 120.400 -0.131 0.000 2.399 128 D HA 0.125 4.765 4.640 -0.001 0.000 0.241 128 D C -0.051 176.045 176.300 -0.340 0.000 1.133 128 D CA 0.521 54.416 54.000 -0.176 0.000 0.890 128 D CB 0.484 41.060 40.800 -0.373 0.000 1.201 128 D HN 0.395 nan 8.370 nan 0.000 0.432 129 H N 0.569 119.591 119.070 -0.079 0.000 2.771 129 H HA 0.282 4.837 4.556 -0.000 0.000 0.361 129 H C -2.289 173.026 175.328 -0.023 0.000 1.108 129 H CA -1.677 54.325 56.048 -0.077 0.000 1.201 129 H CB 2.070 31.766 29.762 -0.109 0.000 1.681 129 H HN 0.112 nan 8.280 nan 0.000 0.534 130 P HA -0.056 nan 4.420 nan 0.000 0.265 130 P C 0.329 177.685 177.300 0.093 0.000 1.193 130 P CA 0.104 63.256 63.100 0.087 0.000 0.765 130 P CB 0.434 32.170 31.700 0.061 0.000 0.823 131 T N -0.235 114.385 114.554 0.109 0.000 2.902 131 T HA 0.213 4.562 4.350 -0.001 0.000 0.280 131 T C 1.180 175.933 174.700 0.088 0.000 0.992 131 T CA -0.652 61.477 62.100 0.048 0.000 1.015 131 T CB 0.473 69.330 68.868 -0.018 0.000 1.044 131 T HN 0.164 nan 8.240 nan 0.000 0.520 132 I N 1.048 121.679 120.570 0.102 0.000 2.423 132 I HA -0.019 4.151 4.170 -0.001 0.000 0.254 132 I C 1.919 177.816 176.117 -0.365 0.000 1.151 132 I CA 1.101 62.324 61.300 -0.128 0.000 1.421 132 I CB -0.576 37.262 38.000 -0.270 0.000 1.079 132 I HN 0.782 nan 8.210 nan 0.000 0.431 133 L N -0.273 120.780 121.223 -0.282 0.000 2.131 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 133 L C 2.324 179.166 176.870 -0.046 0.000 1.087 133 L CA 1.265 55.996 54.840 -0.181 0.000 0.767 133 L CB -0.398 41.673 42.059 0.022 0.000 0.917 133 L HN 0.212 nan 8.230 nan 0.000 0.441 134 E N -0.289 119.906 120.200 -0.008 0.000 2.077 134 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 134 E C 2.152 178.760 176.600 0.013 0.000 0.989 134 E CA 1.735 58.152 56.400 0.027 0.000 0.800 134 E CB -0.169 29.567 29.700 0.060 0.000 0.746 134 E HN 0.551 nan 8.360 nan 0.000 0.452 135 M N 0.238 119.837 119.600 -0.002 0.000 2.254 135 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 135 M C 2.361 178.642 176.300 -0.031 0.000 1.066 135 M CA 1.130 56.425 55.300 -0.008 0.000 1.123 135 M CB 0.004 32.601 32.600 -0.005 0.000 1.388 135 M HN 0.108 nan 8.290 nan 0.000 0.425 136 A N 0.427 123.211 122.820 -0.060 0.000 1.897 136 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 136 A C 2.156 179.754 177.584 0.023 0.000 1.181 136 A CA 1.573 53.595 52.037 -0.025 0.000 0.620 136 A CB -0.508 18.482 19.000 -0.018 0.000 0.821 136 A HN 0.405 nan 8.150 nan 0.000 0.443 137 K N -0.167 120.252 120.400 0.032 0.000 2.026 137 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 137 K C 2.118 178.735 176.600 0.029 0.000 1.048 137 K CA 1.256 57.569 56.287 0.043 0.000 0.929 137 K CB -0.325 32.204 32.500 0.047 0.000 0.713 137 K HN 0.360 nan 8.250 nan 0.000 0.439 138 A N 0.722 123.555 122.820 0.021 0.000 1.972 138 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 138 A C 2.070 179.663 177.584 0.015 0.000 1.169 138 A CA 1.793 53.840 52.037 0.017 0.000 0.635 138 A CB -0.526 18.483 19.000 0.015 0.000 0.810 138 A HN 0.453 nan 8.150 nan 0.000 0.446 139 A N -1.985 120.843 122.820 0.012 0.000 2.278 139 A HA 0.433 4.753 4.320 -0.001 0.000 0.212 139 A C 1.671 179.266 177.584 0.019 0.000 1.213 139 A CA 1.098 53.141 52.037 0.011 0.000 0.840 139 A CB -0.870 18.131 19.000 0.001 0.000 0.866 139 A HN 1.847 nan 8.150 nan 0.000 0.489 140 G N -1.818 106.998 108.800 0.026 0.000 2.157 140 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.239 140 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.239 140 G C -0.078 174.850 174.900 0.047 0.000 0.982 140 G CA 0.206 45.325 45.100 0.031 0.000 0.650 140 G HN 0.337 nan 8.290 nan 0.000 0.527 141 L N 1.167 122.425 121.223 0.059 0.000 2.439 141 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 141 L C 1.112 178.050 176.870 0.114 0.000 1.153 141 L CA 0.351 55.247 54.840 0.093 0.000 0.808 141 L CB 1.094 43.217 42.059 0.106 0.000 1.126 141 L HN 0.482 nan 8.230 nan 0.000 0.460 142 A N 0.766 123.676 122.820 0.150 0.000 2.371 142 A HA 0.637 4.956 4.320 -0.001 0.000 0.257 142 A C -0.005 177.699 177.584 0.201 0.000 1.089 142 A CA 0.000 52.120 52.037 0.138 0.000 0.794 142 A CB 0.040 19.110 19.000 0.116 0.000 1.029 142 A HN 0.753 nan 8.150 nan 0.000 0.488 143 T N -0.882 113.770 114.554 0.163 0.000 2.903 143 T HA 0.792 5.142 4.350 -0.001 0.000 0.299 143 T C -0.225 174.561 174.700 0.142 0.000 1.093 143 T CA -0.085 62.157 62.100 0.236 0.000 1.002 143 T CB 1.874 70.894 68.868 0.254 0.000 1.127 143 T HN 1.597 nan 8.240 nan 0.000 0.488 144 G N 0.562 109.441 108.800 0.131 0.000 2.660 144 G HA2 0.599 4.559 3.960 -0.001 0.000 0.294 144 G HA3 0.599 4.559 3.960 -0.001 0.000 0.294 144 G C -1.798 173.134 174.900 0.052 0.000 1.369 144 G CA -0.845 44.278 45.100 0.039 0.000 0.912 144 G HN 0.792 nan 8.290 nan 0.000 0.479 145 N N 0.126 118.851 118.700 0.041 0.000 2.571 145 N HA 0.506 5.245 4.740 -0.001 0.000 0.286 145 N C -1.358 174.170 175.510 0.029 0.000 1.138 145 N CA -0.238 52.846 53.050 0.056 0.000 0.859 145 N CB 1.999 40.538 38.487 0.086 0.000 1.414 145 N HN 0.316 nan 8.380 nan 0.000 0.529 146 V N 1.277 121.198 119.914 0.013 0.000 2.735 146 V HA 0.807 4.927 4.120 -0.001 0.000 0.310 146 V C -0.225 175.878 176.094 0.016 0.000 1.061 146 V CA -0.600 61.708 62.300 0.013 0.000 0.913 146 V CB 1.694 33.508 31.823 -0.016 0.000 1.005 146 V HN 0.658 nan 8.190 nan 0.000 0.428 147 S N 1.532 117.250 115.700 0.030 0.000 2.596 147 S HA 0.516 4.985 4.470 -0.001 0.000 0.270 147 S C 0.468 175.088 174.600 0.033 0.000 1.155 147 S CA 0.249 58.464 58.200 0.025 0.000 0.827 147 S CB 2.244 65.463 63.200 0.032 0.000 1.130 147 S HN 0.925 nan 8.310 nan 0.000 0.467 148 T N 0.320 114.885 114.554 0.018 0.000 3.040 148 T HA 0.584 4.933 4.350 -0.001 0.000 0.250 148 T C 0.743 175.464 174.700 0.034 0.000 1.058 148 T CA 0.367 62.478 62.100 0.019 0.000 0.988 148 T CB 0.134 68.992 68.868 -0.015 0.000 0.993 148 T HN 0.791 nan 8.240 nan 0.000 0.519 149 A N 1.420 124.262 122.820 0.037 0.000 2.298 149 A HA 0.605 4.925 4.320 -0.001 0.000 0.302 149 A C -0.084 177.527 177.584 0.045 0.000 1.177 149 A CA -0.872 51.193 52.037 0.046 0.000 0.912 149 A CB 0.448 19.479 19.000 0.052 0.000 1.331 149 A HN 0.423 nan 8.150 nan 0.000 0.504 150 E N -0.475 119.755 120.200 0.051 0.000 2.452 150 E HA 0.035 4.385 4.350 -0.001 0.000 0.261 150 E C 0.235 176.821 176.600 -0.023 0.000 0.987 150 E CA -0.378 56.040 56.400 0.029 0.000 0.926 150 E CB 0.343 30.075 29.700 0.054 0.000 0.934 150 E HN 0.443 nan 8.360 nan 0.000 0.452 151 L N 2.941 124.147 121.223 -0.029 0.000 2.275 151 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 151 L C 1.479 178.263 176.870 -0.144 0.000 1.119 151 L CA 1.712 56.527 54.840 -0.042 0.000 0.790 151 L CB -0.414 41.656 42.059 0.018 0.000 0.919 151 L HN 0.500 nan 8.230 nan 0.000 0.443 152 Q N -0.774 118.841 119.800 -0.308 0.000 2.322 152 Q HA 0.226 4.566 4.340 -0.001 0.000 0.203 152 Q C 0.949 176.619 176.000 -0.550 0.000 0.923 152 Q CA 0.177 55.604 55.803 -0.626 0.000 0.949 152 Q CB -0.219 27.719 28.738 -1.332 0.000 1.039 152 Q HN 0.354 nan 8.270 nan 0.000 0.496 153 G N -0.441 108.232 108.800 -0.212 0.000 2.539 153 G HA2 0.364 4.323 3.960 -0.001 0.000 0.258 153 G HA3 0.364 4.323 3.960 -0.001 0.000 0.258 153 G C 0.837 175.712 174.900 -0.041 0.000 1.202 153 G CA -0.088 44.994 45.100 -0.030 0.000 0.851 153 G HN 0.243 nan 8.290 nan 0.000 0.556 154 A N 1.095 123.913 122.820 -0.004 0.000 1.915 154 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 154 A C 2.474 180.005 177.584 -0.087 0.000 1.198 154 A CA 2.883 54.883 52.037 -0.062 0.000 0.647 154 A CB -1.036 17.919 19.000 -0.074 0.000 0.825 154 A HN 0.647 nan 8.150 nan 0.000 0.456 155 T N -0.116 114.428 114.554 -0.017 0.000 2.770 155 T HA -0.035 4.315 4.350 -0.001 0.000 0.263 155 T C -0.131 174.612 174.700 0.072 0.000 1.039 155 T CA 1.299 63.434 62.100 0.058 0.000 1.142 155 T CB -1.180 67.798 68.868 0.182 0.000 0.868 155 T HN 0.541 nan 8.240 nan 0.000 0.435 156 P HA 0.053 nan 4.420 nan 0.000 0.216 156 P C 1.571 178.861 177.300 -0.017 0.000 1.153 156 P CA 1.263 64.385 63.100 0.037 0.000 0.844 156 P CB -0.198 31.514 31.700 0.020 0.000 0.787 157 A N 0.920 123.695 122.820 -0.075 0.000 1.933 157 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 157 A C 2.505 179.997 177.584 -0.154 0.000 1.175 157 A CA 2.119 54.083 52.037 -0.122 0.000 0.628 157 A CB -1.628 17.279 19.000 -0.156 0.000 0.814 157 A HN 0.225 nan 8.150 nan 0.000 0.444 158 A N -0.489 122.225 122.820 -0.178 0.000 2.084 158 A HA -0.054 4.266 4.320 -0.001 0.000 0.221 158 A C 2.016 179.467 177.584 -0.221 0.000 1.161 158 A CA 1.416 53.300 52.037 -0.255 0.000 0.653 158 A CB -0.528 18.259 19.000 -0.355 0.000 0.802 158 A HN 0.505 nan 8.150 nan 0.000 0.457 159 L N -0.844 120.315 121.223 -0.106 0.000 2.313 159 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 159 L C 1.712 178.545 176.870 -0.062 0.000 1.119 159 L CA 1.230 56.050 54.840 -0.033 0.000 0.809 159 L CB 0.156 42.276 42.059 0.101 0.000 0.933 159 L HN 0.470 nan 8.230 nan 0.000 0.449 160 V N -5.634 114.215 119.914 -0.109 0.000 3.382 160 V HA 0.585 4.705 4.120 -0.001 0.000 0.296 160 V C 0.244 176.248 176.094 -0.150 0.000 1.529 160 V CA -0.073 62.178 62.300 -0.081 0.000 1.048 160 V CB 0.180 31.991 31.823 -0.019 0.000 0.878 160 V HN 0.072 nan 8.190 nan 0.000 0.442 161 A N -0.027 122.612 122.820 -0.302 0.000 2.498 161 A HA 0.888 5.207 4.320 -0.001 0.000 0.298 161 A C -1.196 176.097 177.584 -0.485 0.000 1.075 161 A CA -0.481 51.401 52.037 -0.259 0.000 0.714 161 A CB 1.369 20.271 19.000 -0.163 0.000 1.299 161 A HN 0.493 nan 8.150 nan 0.000 0.407 162 H N 0.963 120.005 119.070 -0.047 0.000 3.078 162 H HA 0.520 5.076 4.556 -0.001 0.000 0.319 162 H C -0.983 174.326 175.328 -0.032 0.000 0.995 162 H CA -0.264 55.757 56.048 -0.045 0.000 1.417 162 H CB 1.360 31.102 29.762 -0.033 0.000 1.598 162 H HN 0.780 nan 8.280 nan 0.000 0.515 163 V N -0.071 119.860 119.914 0.027 0.000 3.159 163 V HA 0.410 4.530 4.120 -0.001 0.000 0.308 163 V C 1.081 177.190 176.094 0.025 0.000 1.190 163 V CA -0.764 61.553 62.300 0.028 0.000 1.037 163 V CB 1.829 33.657 31.823 0.008 0.000 1.060 163 V HN 0.678 nan 8.190 nan 0.000 0.437 164 T N -2.155 112.436 114.554 0.061 0.000 3.081 164 T HA 0.231 4.580 4.350 -0.001 0.000 0.255 164 T C 0.745 175.503 174.700 0.097 0.000 1.113 164 T CA 0.830 63.002 62.100 0.120 0.000 1.082 164 T CB -0.029 68.926 68.868 0.146 0.000 0.939 164 T HN 1.211 nan 8.240 nan 0.000 0.506 165 S N 0.711 116.438 115.700 0.046 0.000 2.575 165 S HA 0.395 4.865 4.470 -0.001 0.000 0.278 165 S C 1.034 175.645 174.600 0.019 0.000 1.139 165 S CA -1.022 57.198 58.200 0.035 0.000 0.954 165 S CB 1.582 64.812 63.200 0.049 0.000 1.054 165 S HN 0.466 nan 8.310 nan 0.000 0.483 166 R N 3.463 123.966 120.500 0.006 0.000 2.159 166 R HA -0.034 4.306 4.340 -0.001 0.000 0.237 166 R C 1.015 177.400 176.300 0.141 0.000 1.131 166 R CA 1.432 57.558 56.100 0.044 0.000 0.982 166 R CB -0.486 29.828 30.300 0.022 0.000 0.868 166 R HN 0.543 nan 8.270 nan 0.000 0.453 167 K N 0.304 120.743 120.400 0.065 0.000 2.504 167 K HA 0.033 4.352 4.320 -0.001 0.000 0.195 167 K C 0.134 176.772 176.600 0.064 0.000 1.036 167 K CA 0.385 56.666 56.287 -0.011 0.000 0.984 167 K CB 0.117 32.579 32.500 -0.064 0.000 0.788 167 K HN 0.147 nan 8.250 nan 0.000 0.488 168 c N 2.232 120.913 118.600 0.134 0.000 2.615 168 c HA 0.145 4.715 4.570 -0.001 0.000 0.503 168 c C 1.232 175.432 174.090 0.183 0.000 1.039 168 c CA -0.812 55.585 56.329 0.114 0.000 1.226 168 c CB -2.024 40.521 42.510 0.058 0.000 1.447 168 c HN 0.376 nan 8.230 nan 0.000 0.572 169 Y N 1.527 121.795 120.300 -0.054 0.000 2.184 169 Y HA 0.177 4.727 4.550 -0.001 0.000 0.290 169 Y C 1.799 177.633 175.900 -0.109 0.000 1.129 169 Y CA 1.516 59.571 58.100 -0.075 0.000 1.144 169 Y CB -0.426 37.998 38.460 -0.059 0.000 0.995 169 Y HN 0.563 nan 8.280 nan 0.000 0.513 170 G N -3.210 105.634 108.800 0.073 0.000 2.727 170 G HA2 0.367 4.327 3.960 -0.001 0.000 0.289 170 G HA3 0.367 4.327 3.960 -0.001 0.000 0.289 170 G C -2.259 172.635 174.900 -0.010 0.000 1.418 170 G CA -1.088 43.996 45.100 -0.027 0.000 0.818 170 G HN -0.263 nan 8.290 nan 0.000 0.486 171 P HA -0.205 nan 4.420 nan 0.000 0.214 171 P C 2.270 179.570 177.300 -0.001 0.000 1.172 171 P CA 2.527 65.621 63.100 -0.010 0.000 0.925 171 P CB 0.150 31.844 31.700 -0.010 0.000 0.793 172 S N -1.315 114.385 115.700 -0.001 0.000 2.390 172 S HA -0.311 4.159 4.470 -0.001 0.000 0.234 172 S C 1.950 176.550 174.600 -0.001 0.000 1.063 172 S CA 1.993 60.192 58.200 -0.001 0.000 1.108 172 S CB -1.140 62.059 63.200 -0.002 0.000 0.975 172 S HN 0.200 nan 8.310 nan 0.000 0.442 173 A N -0.174 122.648 122.820 0.003 0.000 1.975 173 A HA 0.018 4.338 4.320 -0.001 0.000 0.215 173 A C 2.280 179.870 177.584 0.009 0.000 1.170 173 A CA 1.683 53.720 52.037 -0.001 0.000 0.656 173 A CB -0.921 18.080 19.000 0.001 0.000 0.821 173 A HN 0.525 nan 8.150 nan 0.000 0.449 174 T N 0.206 114.769 114.554 0.015 0.000 2.777 174 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 174 T C 2.235 176.942 174.700 0.011 0.000 1.040 174 T CA 1.598 63.707 62.100 0.016 0.000 1.141 174 T CB -0.334 68.541 68.868 0.013 0.000 0.868 174 T HN 0.452 nan 8.240 nan 0.000 0.444 175 S N 1.302 117.006 115.700 0.007 0.000 2.365 175 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 175 S C 2.121 176.724 174.600 0.005 0.000 1.039 175 S CA 1.800 60.003 58.200 0.006 0.000 1.033 175 S CB -0.303 62.899 63.200 0.004 0.000 0.887 175 S HN 0.733 nan 8.310 nan 0.000 0.447 176 E N 0.558 120.759 120.200 0.002 0.000 2.170 176 E HA 0.021 4.370 4.350 -0.001 0.000 0.191 176 E C 1.745 178.347 176.600 0.003 0.000 0.981 176 E CA 0.799 57.199 56.400 0.001 0.000 0.830 176 E CB 0.133 29.831 29.700 -0.004 0.000 0.775 176 E HN 0.355 nan 8.360 nan 0.000 0.470 177 K N -1.147 119.257 120.400 0.006 0.000 2.350 177 K HA 0.232 4.552 4.320 -0.001 0.000 0.196 177 K C -0.051 176.562 176.600 0.021 0.000 1.084 177 K CA 0.316 56.610 56.287 0.011 0.000 0.967 177 K CB 0.994 33.498 32.500 0.007 0.000 0.950 177 K HN 0.037 nan 8.250 nan 0.000 0.512 178 c N 2.831 121.444 118.600 0.021 0.000 3.276 178 c HA 0.250 4.819 4.570 -0.001 0.000 0.226 178 c C -1.640 172.462 174.090 0.021 0.000 1.502 178 c CA -1.268 55.078 56.329 0.027 0.000 1.488 178 c CB 0.316 42.845 42.510 0.032 0.000 2.014 178 c HN 0.280 nan 8.230 nan 0.000 0.492 179 P HA -0.058 nan 4.420 nan 0.000 0.221 179 P C 1.489 178.797 177.300 0.013 0.000 1.150 179 P CA 1.469 64.576 63.100 0.012 0.000 0.800 179 P CB 0.212 31.917 31.700 0.008 0.000 0.787 180 G N -0.253 108.556 108.800 0.016 0.000 2.679 180 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.212 180 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.212 180 G C 1.063 175.974 174.900 0.018 0.000 1.137 180 G CA 0.245 45.355 45.100 0.016 0.000 0.787 180 G HN 0.354 nan 8.290 nan 0.000 0.534 181 N N -0.344 118.369 118.700 0.021 0.000 2.184 181 N HA 0.340 5.079 4.740 -0.001 0.000 0.206 181 N C 0.750 176.271 175.510 0.018 0.000 1.151 181 N CA -0.063 53.000 53.050 0.022 0.000 0.878 181 N CB 0.803 39.307 38.487 0.028 0.000 1.014 181 N HN 0.227 nan 8.380 nan 0.000 0.512 182 A N 0.725 123.554 122.820 0.015 0.000 2.520 182 A HA 0.073 4.393 4.320 -0.001 0.000 0.245 182 A C 1.236 178.828 177.584 0.013 0.000 1.072 182 A CA -0.233 51.811 52.037 0.012 0.000 0.761 182 A CB 0.164 19.170 19.000 0.010 0.000 1.004 182 A HN 0.283 nan 8.150 nan 0.000 0.499 183 L N 1.899 123.131 121.223 0.015 0.000 2.046 183 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 183 L C 2.412 179.291 176.870 0.015 0.000 1.077 183 L CA 2.381 57.233 54.840 0.020 0.000 0.747 183 L CB -0.389 41.687 42.059 0.029 0.000 0.896 183 L HN 0.858 nan 8.230 nan 0.000 0.432 184 E N -0.616 119.591 120.200 0.012 0.000 2.405 184 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 184 E C 0.603 177.206 176.600 0.005 0.000 1.149 184 E CA 0.490 56.894 56.400 0.007 0.000 0.933 184 E CB -0.102 29.602 29.700 0.006 0.000 1.028 184 E HN 0.332 nan 8.360 nan 0.000 0.487 185 K N -0.899 119.504 120.400 0.005 0.000 2.562 185 K HA 0.278 4.598 4.320 -0.001 0.000 0.201 185 K C 0.648 177.250 176.600 0.003 0.000 1.131 185 K CA 0.453 56.742 56.287 0.004 0.000 1.059 185 K CB 1.036 33.539 32.500 0.005 0.000 0.913 185 K HN 0.192 nan 8.250 nan 0.000 0.563 186 G N -0.112 108.690 108.800 0.004 0.000 2.179 186 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 186 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 186 G C 0.511 175.414 174.900 0.005 0.000 0.977 186 G CA -0.020 45.082 45.100 0.003 0.000 0.641 186 G HN 0.511 nan 8.290 nan 0.000 0.533 187 G N -0.870 107.936 108.800 0.009 0.000 2.580 187 G HA2 0.525 4.485 3.960 -0.001 0.000 0.278 187 G HA3 0.525 4.485 3.960 -0.001 0.000 0.278 187 G C 0.794 175.704 174.900 0.017 0.000 1.212 187 G CA 0.170 45.277 45.100 0.012 0.000 0.939 187 G HN 0.270 nan 8.290 nan 0.000 0.513 188 K N -0.500 119.912 120.400 0.020 0.000 2.439 188 K HA 0.244 4.563 4.320 -0.001 0.000 0.197 188 K C 1.203 177.822 176.600 0.032 0.000 1.041 188 K CA 0.851 57.155 56.287 0.029 0.000 0.970 188 K CB -0.034 32.486 32.500 0.034 0.000 0.773 188 K HN 0.920 nan 8.250 nan 0.000 0.479 189 G N 0.461 109.275 108.800 0.023 0.000 2.434 189 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.671 189 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.671 189 G C -0.405 174.495 174.900 0.001 0.000 1.280 189 G CA -0.475 44.633 45.100 0.013 0.000 0.975 189 G HN 0.186 nan 8.290 nan 0.000 0.510 190 S N -1.000 114.689 115.700 -0.018 0.000 2.626 190 S HA 0.532 5.002 4.470 -0.001 0.000 0.257 190 S C 1.814 176.377 174.600 -0.061 0.000 1.288 190 S CA 0.162 58.343 58.200 -0.032 0.000 0.980 190 S CB 0.812 63.984 63.200 -0.047 0.000 0.975 190 S HN 0.913 nan 8.310 nan 0.000 0.577 191 I N 0.740 121.262 120.570 -0.079 0.000 2.226 191 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 191 I C 2.687 178.696 176.117 -0.180 0.000 1.100 191 I CA 1.581 62.804 61.300 -0.128 0.000 1.374 191 I CB -0.913 36.984 38.000 -0.171 0.000 1.057 191 I HN 0.730 nan 8.210 nan 0.000 0.413 192 T N -0.128 114.276 114.554 -0.251 0.000 2.788 192 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 192 T C 1.751 176.268 174.700 -0.306 0.000 1.044 192 T CA 1.295 63.162 62.100 -0.389 0.000 1.139 192 T CB -0.207 68.303 68.868 -0.597 0.000 0.867 192 T HN 0.402 nan 8.240 nan 0.000 0.454 193 E N 0.924 121.003 120.200 -0.200 0.000 2.072 193 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 193 E C 2.497 179.056 176.600 -0.069 0.000 0.985 193 E CA 0.838 57.164 56.400 -0.123 0.000 0.801 193 E CB -0.064 29.600 29.700 -0.060 0.000 0.750 193 E HN 0.532 nan 8.360 nan 0.000 0.452 194 Q N 0.443 120.213 119.800 -0.051 0.000 2.224 194 Q HA -0.110 4.229 4.340 -0.001 0.000 0.203 194 Q C 2.323 178.315 176.000 -0.014 0.000 0.970 194 Q CA 0.615 56.412 55.803 -0.009 0.000 0.865 194 Q CB -0.024 28.718 28.738 0.005 0.000 0.922 194 Q HN 0.301 nan 8.270 nan 0.000 0.445 195 L N 0.201 121.391 121.223 -0.056 0.000 2.017 195 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 195 L C 1.919 178.789 176.870 -0.001 0.000 1.073 195 L CA 0.938 55.756 54.840 -0.036 0.000 0.745 195 L CB -0.126 41.888 42.059 -0.075 0.000 0.894 195 L HN 0.220 nan 8.230 nan 0.000 0.432 196 L N 0.409 121.599 121.223 -0.054 0.000 2.083 196 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 196 L C 2.348 179.274 176.870 0.094 0.000 1.083 196 L CA 1.543 56.355 54.840 -0.047 0.000 0.752 196 L CB -1.493 40.474 42.059 -0.154 0.000 0.899 196 L HN 0.401 nan 8.230 nan 0.000 0.433 197 N N -0.472 118.260 118.700 0.054 0.000 2.270 197 N HA -0.058 4.682 4.740 -0.001 0.000 0.181 197 N C 1.790 177.355 175.510 0.092 0.000 1.016 197 N CA 1.232 54.330 53.050 0.081 0.000 0.870 197 N CB -0.076 38.454 38.487 0.072 0.000 0.979 197 N HN 0.322 nan 8.380 nan 0.000 0.431 198 A N 0.797 123.670 122.820 0.088 0.000 2.067 198 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 198 A C 1.021 178.663 177.584 0.097 0.000 1.158 198 A CA 0.299 52.386 52.037 0.085 0.000 0.661 198 A CB -0.412 18.631 19.000 0.071 0.000 0.801 198 A HN 0.343 nan 8.150 nan 0.000 0.452 199 R N -1.351 119.238 120.500 0.148 0.000 3.092 199 R HA -0.190 4.149 4.340 -0.001 0.000 0.245 199 R C 0.134 176.481 176.300 0.079 0.000 0.881 199 R CA 0.119 56.299 56.100 0.134 0.000 0.614 199 R CB -1.830 28.480 30.300 0.016 0.000 1.128 199 R HN 0.749 nan 8.270 nan 0.000 0.483 200 A N 1.118 124.010 122.820 0.119 0.000 2.445 200 A HA 0.084 4.404 4.320 -0.001 0.000 0.242 200 A C 1.092 178.719 177.584 0.072 0.000 1.075 200 A CA -0.007 52.089 52.037 0.099 0.000 0.777 200 A CB 0.322 19.391 19.000 0.115 0.000 1.013 200 A HN 0.578 nan 8.150 nan 0.000 0.493 201 D N 0.063 120.489 120.400 0.043 0.000 2.178 201 D HA -0.046 4.593 4.640 -0.001 0.000 0.201 201 D C 0.028 176.333 176.300 0.008 0.000 0.980 201 D CA 1.575 55.578 54.000 0.005 0.000 0.842 201 D CB 0.036 40.832 40.800 -0.006 0.000 0.948 201 D HN 0.225 nan 8.370 nan 0.000 0.472 202 V N 0.640 120.565 119.914 0.019 0.000 2.569 202 V HA 0.266 4.386 4.120 -0.001 0.000 0.301 202 V C -0.388 175.724 176.094 0.031 0.000 1.044 202 V CA -0.557 61.748 62.300 0.010 0.000 0.874 202 V CB 2.266 34.065 31.823 -0.040 0.000 1.002 202 V HN -0.163 nan 8.190 nan 0.000 0.424 203 T N 6.602 121.176 114.554 0.035 0.000 2.881 203 T HA 0.727 5.077 4.350 -0.001 0.000 0.291 203 T C -0.769 173.924 174.700 -0.012 0.000 0.990 203 T CA -0.321 61.792 62.100 0.022 0.000 0.976 203 T CB 0.945 69.831 68.868 0.030 0.000 0.970 203 T HN 0.400 nan 8.240 nan 0.000 0.438 204 L N 2.713 123.949 121.223 0.021 0.000 2.438 204 L HA 0.886 5.226 4.340 -0.001 0.000 0.270 204 L C 0.408 177.344 176.870 0.110 0.000 0.972 204 L CA -0.602 54.292 54.840 0.090 0.000 0.831 204 L CB 2.112 44.301 42.059 0.217 0.000 1.273 204 L HN 0.897 nan 8.230 nan 0.000 0.405 205 G N 1.248 110.108 108.800 0.100 0.000 2.325 205 G HA2 0.509 4.468 3.960 -0.001 0.000 0.295 205 G HA3 0.509 4.468 3.960 -0.001 0.000 0.295 205 G C -1.128 173.813 174.900 0.069 0.000 1.274 205 G CA 0.032 45.198 45.100 0.110 0.000 0.857 205 G HN 0.769 nan 8.290 nan 0.000 0.499 206 G N -2.396 106.439 108.800 0.057 0.000 2.671 206 G HA2 0.646 4.606 3.960 -0.001 0.000 0.275 206 G HA3 0.646 4.606 3.960 -0.001 0.000 0.275 206 G C 0.991 175.900 174.900 0.016 0.000 1.368 206 G CA 0.476 45.598 45.100 0.037 0.000 1.044 206 G HN 2.340 nan 8.290 nan 0.000 0.543 207 G N -2.274 106.550 108.800 0.040 0.000 2.144 207 G HA2 0.120 4.080 3.960 -0.001 0.000 0.218 207 G HA3 0.120 4.080 3.960 -0.001 0.000 0.218 207 G C 1.273 176.259 174.900 0.145 0.000 0.988 207 G CA 1.028 46.178 45.100 0.083 0.000 0.659 207 G HN 1.665 nan 8.290 nan 0.000 0.522 208 A N 0.160 123.012 122.820 0.052 0.000 2.084 208 A HA -0.025 4.294 4.320 -0.001 0.000 0.221 208 A C 2.133 179.814 177.584 0.161 0.000 1.161 208 A CA 2.422 54.485 52.037 0.043 0.000 0.653 208 A CB -0.352 18.593 19.000 -0.092 0.000 0.802 208 A HN 0.546 nan 8.150 nan 0.000 0.457 209 K N -0.820 119.655 120.400 0.127 0.000 2.063 209 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 209 K C 1.847 178.515 176.600 0.113 0.000 1.048 209 K CA 1.894 58.243 56.287 0.104 0.000 0.928 209 K CB -0.325 32.228 32.500 0.088 0.000 0.713 209 K HN 0.458 nan 8.250 nan 0.000 0.442 210 T N 0.541 115.169 114.554 0.123 0.000 2.951 210 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 210 T C 1.245 175.919 174.700 -0.045 0.000 1.073 210 T CA 0.793 62.911 62.100 0.030 0.000 1.134 210 T CB -0.209 68.659 68.868 0.001 0.000 0.884 210 T HN 0.155 nan 8.240 nan 0.000 0.479 211 F N 1.458 121.374 119.950 -0.056 0.000 2.583 211 F HA 0.090 4.617 4.527 -0.001 0.000 0.297 211 F C 2.224 177.990 175.800 -0.056 0.000 1.131 211 F CA 0.248 58.200 58.000 -0.079 0.000 1.467 211 F CB -0.374 38.557 39.000 -0.114 0.000 1.097 211 F HN 0.139 nan 8.300 nan 0.000 0.586 212 A N -0.903 121.984 122.820 0.111 0.000 2.238 212 A HA 0.036 4.356 4.320 -0.001 0.000 0.208 212 A C 0.946 178.548 177.584 0.030 0.000 1.177 212 A CA 0.027 52.101 52.037 0.062 0.000 0.804 212 A CB -0.445 18.586 19.000 0.051 0.000 0.823 212 A HN 0.251 nan 8.150 nan 0.000 0.482 213 E N 0.770 120.974 120.200 0.007 0.000 2.349 213 E HA 0.336 4.686 4.350 -0.001 0.000 0.265 213 E C -0.173 176.425 176.600 -0.004 0.000 1.064 213 E CA -0.014 56.383 56.400 -0.005 0.000 0.886 213 E CB 0.839 30.525 29.700 -0.024 0.000 1.036 213 E HN 0.396 nan 8.360 nan 0.000 0.413 214 T N -1.393 113.165 114.554 0.007 0.000 2.867 214 T HA 0.605 4.954 4.350 -0.001 0.000 0.282 214 T C -0.002 174.710 174.700 0.020 0.000 1.000 214 T CA -1.068 61.044 62.100 0.020 0.000 1.042 214 T CB 1.584 70.468 68.868 0.027 0.000 0.973 214 T HN 0.466 nan 8.240 nan 0.000 0.465 215 A N 2.412 125.255 122.820 0.039 0.000 2.407 215 A HA 0.483 4.803 4.320 -0.001 0.000 0.248 215 A C 1.569 179.178 177.584 0.042 0.000 1.082 215 A CA -0.087 51.977 52.037 0.046 0.000 0.785 215 A CB -0.081 18.976 19.000 0.094 0.000 1.020 215 A HN 1.134 nan 8.150 nan 0.000 0.489 216 T N -1.315 113.258 114.554 0.031 0.000 3.067 216 T HA 0.509 4.859 4.350 -0.001 0.000 0.257 216 T C 0.577 175.290 174.700 0.021 0.000 1.105 216 T CA 0.837 62.950 62.100 0.022 0.000 1.104 216 T CB -0.215 68.661 68.868 0.014 0.000 0.925 216 T HN 1.728 nan 8.240 nan 0.000 0.498 217 A N -0.584 122.254 122.820 0.029 0.000 2.515 217 A HA 0.807 5.127 4.320 -0.001 0.000 0.299 217 A C 0.352 177.950 177.584 0.022 0.000 1.179 217 A CA -0.250 51.797 52.037 0.016 0.000 0.656 217 A CB 0.603 19.609 19.000 0.011 0.000 1.306 217 A HN 1.473 nan 8.150 nan 0.000 0.459 218 G N -0.691 108.103 108.800 -0.010 0.000 2.725 218 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.220 218 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.220 218 G C 0.518 175.336 174.900 -0.136 0.000 1.357 218 G CA 0.762 45.837 45.100 -0.041 0.000 0.866 218 G HN 1.368 nan 8.290 nan 0.000 0.548 219 E N -0.950 119.048 120.200 -0.335 0.000 2.265 219 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 219 E C 0.908 177.077 176.600 -0.719 0.000 0.996 219 E CA 1.363 57.354 56.400 -0.680 0.000 0.832 219 E CB -0.052 28.909 29.700 -1.232 0.000 0.756 219 E HN 0.521 nan 8.360 nan 0.000 0.491 220 W N 1.674 122.979 121.300 0.008 0.000 2.926 220 W HA 0.204 4.864 4.660 -0.000 0.000 0.419 220 W C 0.075 176.596 176.519 0.004 0.000 0.993 220 W CA -0.699 56.652 57.345 0.009 0.000 2.025 220 W CB -0.418 29.051 29.460 0.014 0.000 1.152 220 W HN 0.108 nan 8.180 nan 0.000 0.659 221 Q N 0.403 120.262 119.800 0.099 0.000 2.283 221 Q HA 0.244 4.584 4.340 -0.001 0.000 0.301 221 Q C 1.486 177.525 176.000 0.066 0.000 1.063 221 Q CA 2.229 58.072 55.803 0.067 0.000 0.952 221 Q CB 0.513 29.262 28.738 0.018 0.000 1.166 221 Q HN 0.461 nan 8.270 nan 0.000 0.381 222 G N 3.142 111.978 108.800 0.060 0.000 2.304 222 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.252 222 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.252 222 G C -0.216 174.723 174.900 0.065 0.000 1.014 222 G CA 0.340 45.470 45.100 0.050 0.000 0.619 222 G HN 0.566 nan 8.290 nan 0.000 0.525 223 K N 1.767 122.228 120.400 0.101 0.000 2.126 223 K HA 0.514 4.834 4.320 -0.001 0.000 0.257 223 K C 0.953 177.598 176.600 0.076 0.000 1.007 223 K CA 0.350 56.699 56.287 0.103 0.000 0.928 223 K CB 0.775 33.375 32.500 0.168 0.000 1.013 223 K HN 0.527 nan 8.250 nan 0.000 0.473 224 T N -1.826 112.759 114.554 0.052 0.000 2.849 224 T HA 0.233 4.583 4.350 -0.001 0.000 0.284 224 T C 1.701 176.414 174.700 0.021 0.000 1.004 224 T CA -0.698 61.423 62.100 0.035 0.000 1.021 224 T CB 0.418 69.308 68.868 0.036 0.000 1.013 224 T HN 0.438 nan 8.240 nan 0.000 0.527 225 L N -0.175 121.046 121.223 -0.004 0.000 2.275 225 L HA 0.017 4.357 4.340 -0.001 0.000 0.215 225 L C 3.080 179.995 176.870 0.075 0.000 1.119 225 L CA 0.989 55.803 54.840 -0.044 0.000 0.790 225 L CB -0.595 41.339 42.059 -0.209 0.000 0.919 225 L HN 0.744 nan 8.230 nan 0.000 0.443 226 R N 0.685 121.266 120.500 0.135 0.000 2.062 226 R HA -0.145 4.195 4.340 -0.001 0.000 0.229 226 R C 2.128 178.427 176.300 -0.002 0.000 1.128 226 R CA 1.371 57.521 56.100 0.083 0.000 0.960 226 R CB 0.006 30.333 30.300 0.044 0.000 0.855 226 R HN 0.379 nan 8.270 nan 0.000 0.432 227 E N 0.144 120.347 120.200 0.005 0.000 2.110 227 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 227 E C 2.023 178.601 176.600 -0.037 0.000 0.988 227 E CA 1.240 57.642 56.400 0.003 0.000 0.804 227 E CB -0.036 29.686 29.700 0.037 0.000 0.745 227 E HN 0.435 nan 8.360 nan 0.000 0.458 228 Q N 0.805 120.546 119.800 -0.099 0.000 2.002 228 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 228 Q C 2.230 178.023 176.000 -0.344 0.000 0.988 228 Q CA 1.728 57.322 55.803 -0.349 0.000 0.843 228 Q CB -0.209 28.305 28.738 -0.373 0.000 0.908 228 Q HN 0.243 nan 8.270 nan 0.000 0.420 229 A N 0.784 123.478 122.820 -0.209 0.000 1.948 229 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 229 A C 1.804 179.404 177.584 0.027 0.000 1.177 229 A CA 1.914 53.857 52.037 -0.157 0.000 0.636 229 A CB -0.645 18.177 19.000 -0.297 0.000 0.815 229 A HN 0.621 nan 8.150 nan 0.000 0.449 230 E N -0.301 119.886 120.200 -0.022 0.000 2.028 230 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 230 E C 2.364 178.978 176.600 0.024 0.000 0.988 230 E CA 0.927 57.336 56.400 0.015 0.000 0.799 230 E CB -0.366 29.333 29.700 -0.001 0.000 0.755 230 E HN 0.601 nan 8.360 nan 0.000 0.447 231 A N 1.606 124.427 122.820 0.002 0.000 1.986 231 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 231 A C 1.929 179.542 177.584 0.048 0.000 1.171 231 A CA 1.267 53.337 52.037 0.053 0.000 0.640 231 A CB -0.427 18.644 19.000 0.119 0.000 0.811 231 A HN 0.082 nan 8.150 nan 0.000 0.451 232 R N -1.362 119.114 120.500 -0.041 0.000 2.335 232 R HA 0.244 4.583 4.340 -0.001 0.000 0.223 232 R C 1.040 177.336 176.300 -0.007 0.000 0.940 232 R CA 0.473 56.561 56.100 -0.019 0.000 1.086 232 R CB -0.135 30.091 30.300 -0.122 0.000 1.073 232 R HN 0.685 nan 8.270 nan 0.000 0.504 233 G N 0.263 109.069 108.800 0.011 0.000 2.132 233 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.234 233 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.234 233 G C -0.329 174.516 174.900 -0.093 0.000 0.989 233 G CA -0.421 44.649 45.100 -0.049 0.000 0.676 233 G HN 0.291 nan 8.290 nan 0.000 0.522 234 Y N 1.351 121.612 120.300 -0.066 0.000 2.319 234 Y HA 0.449 4.999 4.550 -0.001 0.000 0.328 234 Y C 1.280 177.137 175.900 -0.072 0.000 1.133 234 Y CA -0.171 57.886 58.100 -0.071 0.000 1.265 234 Y CB 0.816 39.223 38.460 -0.089 0.000 1.218 234 Y HN 0.374 nan 8.280 nan 0.000 0.508 235 Q N 3.578 123.431 119.800 0.089 0.000 2.314 235 Q HA 0.444 4.784 4.340 -0.001 0.000 0.257 235 Q C -1.507 174.497 176.000 0.007 0.000 0.975 235 Q CA -0.680 55.139 55.803 0.028 0.000 0.933 235 Q CB 0.896 29.634 28.738 0.001 0.000 1.195 235 Q HN 0.451 nan 8.270 nan 0.000 0.426 236 L N 3.395 124.593 121.223 -0.042 0.000 2.282 236 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 236 L C -0.313 176.486 176.870 -0.119 0.000 1.033 236 L CA -0.628 54.139 54.840 -0.123 0.000 0.807 236 L CB 1.766 43.726 42.059 -0.164 0.000 1.209 236 L HN 0.556 nan 8.230 nan 0.000 0.423 237 V N -0.170 119.647 119.914 -0.161 0.000 2.680 237 V HA 0.816 4.936 4.120 -0.001 0.000 0.309 237 V C 0.252 176.216 176.094 -0.218 0.000 1.052 237 V CA -0.246 61.994 62.300 -0.099 0.000 0.908 237 V CB 1.741 33.573 31.823 0.014 0.000 1.001 237 V HN 0.749 nan 8.190 nan 0.000 0.431 238 S N 0.293 115.941 115.700 -0.086 0.000 2.846 238 S HA 0.456 4.926 4.470 -0.001 0.000 0.249 238 S C -0.260 174.481 174.600 0.236 0.000 1.028 238 S CA 0.100 58.239 58.200 -0.101 0.000 1.043 238 S CB -0.610 62.521 63.200 -0.115 0.000 0.990 238 S HN 1.167 nan 8.310 nan 0.000 0.564 239 D N -0.845 119.779 120.400 0.373 0.000 2.692 239 D HA 0.654 5.293 4.640 -0.001 0.000 0.290 239 D C 0.774 177.158 176.300 0.140 0.000 1.281 239 D CA -0.416 53.740 54.000 0.262 0.000 0.804 239 D CB 0.621 41.484 40.800 0.105 0.000 1.331 239 D HN -0.044 nan 8.370 nan 0.000 0.432 240 A N 0.057 122.855 122.820 -0.036 0.000 1.972 240 A HA 0.188 4.508 4.320 -0.001 0.000 0.219 240 A C 2.103 179.669 177.584 -0.030 0.000 1.169 240 A CA 2.291 54.269 52.037 -0.099 0.000 0.635 240 A CB -1.243 17.684 19.000 -0.121 0.000 0.810 240 A HN 0.726 nan 8.150 nan 0.000 0.446 241 A N 0.446 123.265 122.820 -0.002 0.000 1.855 241 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 241 A C 2.517 180.109 177.584 0.013 0.000 1.191 241 A CA 2.313 54.351 52.037 0.001 0.000 0.613 241 A CB -1.066 17.937 19.000 0.004 0.000 0.829 241 A HN 0.861 nan 8.150 nan 0.000 0.442 242 S N -0.037 115.683 115.700 0.034 0.000 2.382 242 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 242 S C 1.830 176.458 174.600 0.047 0.000 1.027 242 S CA 1.361 59.582 58.200 0.035 0.000 0.991 242 S CB -0.709 62.514 63.200 0.039 0.000 0.823 242 S HN 0.470 nan 8.310 nan 0.000 0.469 243 L N 2.533 123.808 121.223 0.086 0.000 2.012 243 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 243 L C 1.750 178.633 176.870 0.021 0.000 1.073 243 L CA 1.907 56.799 54.840 0.087 0.000 0.748 243 L CB -1.255 40.867 42.059 0.105 0.000 0.891 243 L HN 0.203 nan 8.230 nan 0.000 0.431 244 N N -1.294 117.404 118.700 -0.003 0.000 2.512 244 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 244 N C 1.603 177.106 175.510 -0.013 0.000 1.073 244 N CA 0.889 53.928 53.050 -0.018 0.000 0.911 244 N CB 0.068 38.538 38.487 -0.028 0.000 0.964 244 N HN 0.369 nan 8.380 nan 0.000 0.447 245 S N -0.475 115.223 115.700 -0.004 0.000 2.423 245 S HA -0.002 4.468 4.470 -0.001 0.000 0.231 245 S C 0.707 175.302 174.600 -0.008 0.000 1.014 245 S CA 0.203 58.400 58.200 -0.005 0.000 0.965 245 S CB 0.094 63.293 63.200 -0.001 0.000 0.785 245 S HN 0.029 nan 8.310 nan 0.000 0.495 246 V N 3.037 122.947 119.914 -0.007 0.000 2.557 246 V HA -0.019 4.101 4.120 -0.001 0.000 0.301 246 V C 1.352 177.434 176.094 -0.021 0.000 1.026 246 V CA 0.701 62.993 62.300 -0.012 0.000 1.137 246 V CB 0.736 32.553 31.823 -0.010 0.000 0.917 246 V HN 0.378 nan 8.190 nan 0.000 0.484 247 T N 3.268 117.810 114.554 -0.020 0.000 3.010 247 T HA 0.108 4.458 4.350 -0.001 0.000 0.252 247 T C 0.592 175.275 174.700 -0.029 0.000 1.047 247 T CA 0.683 62.770 62.100 -0.022 0.000 1.140 247 T CB 0.139 68.997 68.868 -0.017 0.000 0.885 247 T HN 0.669 nan 8.240 nan 0.000 0.464 248 E N -0.644 119.538 120.200 -0.030 0.000 2.407 248 E HA 0.681 5.031 4.350 -0.001 0.000 0.279 248 E C -1.855 174.721 176.600 -0.039 0.000 1.012 248 E CA -0.640 55.738 56.400 -0.036 0.000 0.800 248 E CB 2.474 32.156 29.700 -0.030 0.000 1.276 248 E HN 0.155 nan 8.360 nan 0.000 0.452 249 A N 2.078 124.871 122.820 -0.046 0.000 2.427 249 A HA 0.778 5.098 4.320 -0.001 0.000 0.298 249 A C -0.856 176.699 177.584 -0.049 0.000 1.036 249 A CA -0.558 51.450 52.037 -0.048 0.000 0.701 249 A CB 0.882 19.854 19.000 -0.047 0.000 1.250 249 A HN 0.695 nan 8.150 nan 0.000 0.412 250 N N 0.403 119.071 118.700 -0.054 0.000 3.449 250 N HA 0.207 4.946 4.740 -0.001 0.000 0.312 250 N C 0.084 175.552 175.510 -0.070 0.000 1.557 250 N CA -0.606 52.416 53.050 -0.047 0.000 0.864 250 N CB 0.251 38.717 38.487 -0.035 0.000 1.799 250 N HN 0.182 nan 8.380 nan 0.000 0.554 251 Q N -0.427 119.337 119.800 -0.060 0.000 2.297 251 Q HA 0.009 4.349 4.340 -0.001 0.000 0.204 251 Q C 1.072 177.009 176.000 -0.106 0.000 0.962 251 Q CA 1.577 57.331 55.803 -0.082 0.000 0.879 251 Q CB -0.231 28.479 28.738 -0.046 0.000 0.947 251 Q HN 0.679 nan 8.270 nan 0.000 0.462 252 Q N 0.046 119.797 119.800 -0.082 0.000 2.123 252 Q HA 0.050 4.390 4.340 -0.001 0.000 0.196 252 Q C 0.350 176.287 176.000 -0.105 0.000 0.958 252 Q CA 0.819 56.575 55.803 -0.079 0.000 0.841 252 Q CB 0.391 29.099 28.738 -0.049 0.000 0.915 252 Q HN -0.025 nan 8.270 nan 0.000 0.455 253 K N 1.811 122.150 120.400 -0.101 0.000 2.499 253 K HA 0.312 4.631 4.320 -0.001 0.000 0.215 253 K C -2.675 173.850 176.600 -0.124 0.000 1.041 253 K CA -1.572 54.654 56.287 -0.101 0.000 1.031 253 K CB 1.642 34.107 32.500 -0.059 0.000 1.479 253 K HN 0.079 nan 8.250 nan 0.000 0.518 254 P HA 0.182 nan 4.420 nan 0.000 0.288 254 P C -0.675 176.609 177.300 -0.027 0.000 1.267 254 P CA -0.826 62.163 63.100 -0.186 0.000 0.815 254 P CB 1.226 32.685 31.700 -0.401 0.000 0.989 255 L N 4.380 125.623 121.223 0.034 0.000 2.292 255 L HA 0.490 4.830 4.340 -0.001 0.000 0.284 255 L C -0.824 176.102 176.870 0.094 0.000 1.065 255 L CA -0.530 54.344 54.840 0.056 0.000 0.806 255 L CB 0.603 42.667 42.059 0.009 0.000 1.175 255 L HN 0.222 nan 8.230 nan 0.000 0.431 256 L N 5.053 126.296 121.223 0.032 0.000 2.406 256 L HA 0.791 5.131 4.340 -0.001 0.000 0.270 256 L C -0.341 176.372 176.870 -0.262 0.000 0.982 256 L CA 0.013 54.785 54.840 -0.113 0.000 0.843 256 L CB 1.545 43.471 42.059 -0.220 0.000 1.225 256 L HN 0.645 nan 8.230 nan 0.000 0.412 257 G N 5.699 114.289 108.800 -0.350 0.000 2.422 257 G HA2 0.601 4.560 3.960 -0.001 0.000 0.317 257 G HA3 0.601 4.560 3.960 -0.001 0.000 0.317 257 G C -1.271 173.005 174.900 -1.039 0.000 1.210 257 G CA -0.416 44.236 45.100 -0.746 0.000 0.930 257 G HN 0.523 nan 8.290 nan 0.000 0.468 258 L N 2.981 123.579 121.223 -1.042 0.000 2.337 258 L HA 0.345 4.685 4.340 -0.001 0.000 0.269 258 L C -0.002 176.475 176.870 -0.654 0.000 1.018 258 L CA -0.661 53.743 54.840 -0.727 0.000 0.876 258 L CB 1.030 42.730 42.059 -0.597 0.000 1.236 258 L HN 0.552 nan 8.230 nan 0.000 0.436 259 F N 1.413 121.309 119.950 -0.091 0.000 2.776 259 F HA 0.427 4.953 4.527 -0.000 0.000 0.300 259 F C 1.167 176.940 175.800 -0.045 0.000 1.116 259 F CA -0.225 57.736 58.000 -0.064 0.000 1.375 259 F CB 0.270 39.237 39.000 -0.055 0.000 1.109 259 F HN 0.426 nan 8.300 nan 0.000 0.585 260 A N -0.712 122.150 122.820 0.071 0.000 2.594 260 A HA 0.486 4.805 4.320 -0.001 0.000 0.295 260 A C -0.088 177.511 177.584 0.024 0.000 1.071 260 A CA -0.603 51.467 52.037 0.055 0.000 0.685 260 A CB 0.524 19.567 19.000 0.072 0.000 1.285 260 A HN -0.059 nan 8.150 nan 0.000 0.405 261 D N 0.584 121.001 120.400 0.028 0.000 2.117 261 D HA 0.129 4.769 4.640 -0.001 0.000 0.198 261 D C 1.463 177.797 176.300 0.057 0.000 0.982 261 D CA 2.478 56.499 54.000 0.035 0.000 0.828 261 D CB 0.115 40.936 40.800 0.034 0.000 0.967 261 D HN 0.700 nan 8.370 nan 0.000 0.464 262 G N -0.551 108.284 108.800 0.057 0.000 3.310 262 G HA2 0.160 4.119 3.960 -0.001 0.000 0.176 262 G HA3 0.160 4.119 3.960 -0.001 0.000 0.176 262 G C 0.099 175.038 174.900 0.066 0.000 1.307 262 G CA -0.452 44.691 45.100 0.072 0.000 0.935 262 G HN 0.007 nan 8.290 nan 0.000 0.628 263 N N 0.332 119.070 118.700 0.062 0.000 2.444 263 N HA 0.192 4.932 4.740 -0.001 0.000 0.255 263 N C 0.116 175.655 175.510 0.049 0.000 1.255 263 N CA 0.046 53.129 53.050 0.055 0.000 0.933 263 N CB 1.015 39.531 38.487 0.049 0.000 1.143 263 N HN 0.258 nan 8.380 nan 0.000 0.453 264 M N 1.708 121.337 119.600 0.049 0.000 2.226 264 M HA 0.150 4.630 4.480 -0.001 0.000 0.324 264 M C -1.835 174.478 176.300 0.022 0.000 1.112 264 M CA -1.107 54.219 55.300 0.043 0.000 1.176 264 M CB 0.345 32.970 32.600 0.041 0.000 1.430 264 M HN 0.293 nan 8.290 nan 0.000 0.462 265 P HA 0.096 nan 4.420 nan 0.000 0.275 265 P C -0.751 176.548 177.300 -0.002 0.000 1.227 265 P CA -0.281 62.826 63.100 0.011 0.000 0.781 265 P CB 0.550 32.259 31.700 0.014 0.000 0.906 266 V N 4.658 124.575 119.914 0.005 0.000 2.740 266 V HA 0.001 4.121 4.120 -0.001 0.000 0.303 266 V C 2.398 178.492 176.094 -0.000 0.000 1.054 266 V CA 0.188 62.484 62.300 -0.006 0.000 1.106 266 V CB 0.272 32.102 31.823 0.012 0.000 0.957 266 V HN 0.656 nan 8.190 nan 0.000 0.486 267 R N 2.943 123.408 120.500 -0.058 0.000 2.081 267 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 267 R C -0.238 176.161 176.300 0.165 0.000 1.131 267 R CA 1.276 57.335 56.100 -0.068 0.000 0.960 267 R CB 0.178 30.273 30.300 -0.341 0.000 0.856 267 R HN 0.613 nan 8.270 nan 0.000 0.436 268 W N -0.148 121.150 121.300 -0.004 0.000 2.819 268 W HA 0.388 5.047 4.660 -0.001 0.000 0.337 268 W C -0.937 175.576 176.519 -0.010 0.000 1.077 268 W CA -1.266 56.077 57.345 -0.003 0.000 1.226 268 W CB 0.857 30.311 29.460 -0.011 0.000 1.419 268 W HN -0.123 nan 8.180 nan 0.000 0.502 269 L N 1.820 123.166 121.223 0.206 0.000 2.334 269 L HA 0.920 5.260 4.340 -0.001 0.000 0.275 269 L C 0.484 177.396 176.870 0.070 0.000 1.036 269 L CA -0.203 54.699 54.840 0.105 0.000 0.807 269 L CB 1.442 43.542 42.059 0.068 0.000 1.231 269 L HN 0.516 nan 8.230 nan 0.000 0.438 270 G N 2.267 111.096 108.800 0.048 0.000 2.523 270 G HA2 0.598 4.557 3.960 -0.001 0.000 0.291 270 G HA3 0.598 4.557 3.960 -0.001 0.000 0.291 270 G C -3.189 171.724 174.900 0.022 0.000 1.450 270 G CA -0.739 44.377 45.100 0.027 0.000 0.790 270 G HN 0.368 nan 8.290 nan 0.000 0.496 271 P HA 0.325 nan 4.420 nan 0.000 0.274 271 P C -0.314 176.992 177.300 0.009 0.000 1.256 271 P CA -0.467 62.642 63.100 0.015 0.000 0.795 271 P CB 0.740 32.452 31.700 0.020 0.000 1.038 272 K N 0.434 120.833 120.400 -0.001 0.000 2.185 272 K HA 0.525 4.845 4.320 -0.001 0.000 0.271 272 K C 0.045 176.646 176.600 0.002 0.000 1.013 272 K CA -0.497 55.774 56.287 -0.026 0.000 0.943 272 K CB 0.808 33.288 32.500 -0.033 0.000 0.998 272 K HN 0.546 nan 8.250 nan 0.000 0.468 273 A N 1.858 124.677 122.820 -0.001 0.000 2.406 273 A HA 0.244 4.564 4.320 -0.001 0.000 0.243 273 A C 0.020 177.650 177.584 0.077 0.000 1.082 273 A CA 0.353 52.442 52.037 0.088 0.000 0.786 273 A CB 0.647 19.780 19.000 0.222 0.000 1.029 273 A HN 0.651 nan 8.150 nan 0.000 0.495 274 T N -0.695 113.922 114.554 0.104 0.000 2.868 274 T HA 0.425 4.774 4.350 -0.001 0.000 0.306 274 T C -1.480 173.297 174.700 0.128 0.000 1.224 274 T CA -0.213 61.947 62.100 0.101 0.000 1.012 274 T CB 0.842 69.753 68.868 0.072 0.000 1.221 274 T HN 0.543 nan 8.240 nan 0.000 0.499 275 Y N 3.565 123.865 120.300 0.000 0.000 2.569 275 Y HA 0.210 4.759 4.550 -0.000 0.000 0.332 275 Y C 0.966 176.859 175.900 -0.012 0.000 1.120 275 Y CA 0.350 58.410 58.100 -0.067 0.000 1.416 275 Y CB -0.353 38.030 38.460 -0.128 0.000 1.210 275 Y HN 0.853 nan 8.280 nan 0.000 0.528 276 H N 2.256 121.024 119.070 -0.503 0.000 2.899 276 H HA -0.174 4.382 4.556 -0.000 0.000 0.282 276 H C 1.476 176.699 175.328 -0.175 0.000 1.198 276 H CA 0.547 56.343 56.048 -0.419 0.000 1.140 276 H CB -1.433 27.977 29.762 -0.586 0.000 1.317 276 H HN 0.898 nan 8.280 nan 0.000 0.375 277 G N 0.741 109.555 108.800 0.023 0.000 2.448 277 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 277 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 277 G C 1.640 176.559 174.900 0.032 0.000 1.127 277 G CA 0.733 45.856 45.100 0.038 0.000 0.766 277 G HN 0.636 nan 8.290 nan 0.000 0.552 278 N N 1.221 119.939 118.700 0.030 0.000 2.494 278 N HA -0.030 4.710 4.740 -0.001 0.000 0.182 278 N C 1.912 177.418 175.510 -0.006 0.000 1.076 278 N CA 1.197 54.258 53.050 0.019 0.000 0.908 278 N CB -0.190 38.311 38.487 0.022 0.000 0.967 278 N HN 0.575 nan 8.380 nan 0.000 0.449 279 I N -3.082 117.471 120.570 -0.028 0.000 3.883 279 I HA 0.223 4.393 4.170 -0.001 0.000 0.305 279 I C 0.397 176.489 176.117 -0.042 0.000 1.247 279 I CA 0.269 61.536 61.300 -0.055 0.000 1.350 279 I CB -0.089 37.836 38.000 -0.125 0.000 1.194 279 I HN -0.268 nan 8.210 nan 0.000 0.441 280 D N 1.921 122.304 120.400 -0.028 0.000 2.347 280 D HA 0.127 4.767 4.640 -0.001 0.000 0.213 280 D C 0.169 176.471 176.300 0.002 0.000 0.985 280 D CA 0.886 54.879 54.000 -0.012 0.000 0.879 280 D CB 0.538 41.340 40.800 0.004 0.000 0.919 280 D HN 0.342 nan 8.370 nan 0.000 0.526 281 K N 0.361 120.765 120.400 0.006 0.000 2.477 281 K HA 0.366 4.686 4.320 -0.001 0.000 0.255 281 K C -2.424 174.183 176.600 0.012 0.000 0.952 281 K CA -1.600 54.695 56.287 0.013 0.000 0.826 281 K CB 2.672 35.185 32.500 0.022 0.000 1.331 281 K HN -0.206 nan 8.250 nan 0.000 0.437 282 P HA 0.076 nan 4.420 nan 0.000 0.271 282 P C -0.900 176.413 177.300 0.021 0.000 1.244 282 P CA -0.444 62.664 63.100 0.012 0.000 0.793 282 P CB 0.533 32.238 31.700 0.009 0.000 0.984 283 A N 1.080 123.913 122.820 0.023 0.000 2.386 283 A HA 0.361 4.681 4.320 -0.001 0.000 0.248 283 A C 0.086 177.695 177.584 0.041 0.000 1.082 283 A CA -0.382 51.677 52.037 0.037 0.000 0.789 283 A CB -0.034 18.987 19.000 0.035 0.000 1.025 283 A HN 0.353 nan 8.150 nan 0.000 0.490 284 V N 1.361 121.312 119.914 0.061 0.000 2.532 284 V HA 0.501 4.621 4.120 -0.001 0.000 0.295 284 V C 0.396 176.544 176.094 0.090 0.000 1.041 284 V CA -0.281 62.053 62.300 0.057 0.000 0.926 284 V CB 1.845 33.698 31.823 0.049 0.000 0.992 284 V HN 0.943 nan 8.190 nan 0.000 0.457 285 T N 2.946 117.532 114.554 0.053 0.000 2.792 285 T HA 0.307 4.657 4.350 -0.001 0.000 0.280 285 T C -0.227 174.466 174.700 -0.013 0.000 0.990 285 T CA -0.273 61.864 62.100 0.062 0.000 0.960 285 T CB 0.828 69.695 68.868 -0.002 0.000 0.939 285 T HN 0.757 nan 8.240 nan 0.000 0.439 286 c N 2.857 121.423 118.600 -0.057 0.000 2.637 286 c HA 0.574 5.144 4.570 -0.001 0.000 0.418 286 c C 1.250 175.137 174.090 -0.338 0.000 1.319 286 c CA -0.417 55.773 56.329 -0.232 0.000 1.949 286 c CB -0.175 42.047 42.510 -0.480 0.000 2.639 286 c HN 0.855 nan 8.230 nan 0.000 0.594 287 T N 3.377 117.802 114.554 -0.215 0.000 2.863 287 T HA 0.439 4.789 4.350 -0.001 0.000 0.285 287 T C -2.697 171.951 174.700 -0.086 0.000 1.009 287 T CA -1.333 60.663 62.100 -0.173 0.000 0.989 287 T CB 1.161 69.988 68.868 -0.069 0.000 1.004 287 T HN 0.372 nan 8.240 nan 0.000 0.455 288 P HA -0.048 nan 4.420 nan 0.000 0.263 288 P C -0.675 176.703 177.300 0.130 0.000 1.162 288 P CA 0.224 63.420 63.100 0.160 0.000 0.758 288 P CB 0.252 32.018 31.700 0.110 0.000 0.773 289 N N 5.138 123.939 118.700 0.168 0.000 2.442 289 N HA 0.091 4.831 4.740 -0.001 0.000 0.265 289 N C -1.591 173.961 175.510 0.070 0.000 1.138 289 N CA -2.141 50.972 53.050 0.105 0.000 0.956 289 N CB 0.216 38.763 38.487 0.099 0.000 1.067 289 N HN 0.161 nan 8.380 nan 0.000 0.474 290 P HA -0.152 nan 4.420 nan 0.000 0.217 290 P C 0.462 177.780 177.300 0.030 0.000 1.148 290 P CA 1.471 64.592 63.100 0.035 0.000 0.828 290 P CB 0.283 31.999 31.700 0.027 0.000 0.783 291 Q N -0.978 118.840 119.800 0.031 0.000 2.403 291 Q HA 0.017 4.357 4.340 -0.001 0.000 0.203 291 Q C 2.101 178.113 176.000 0.020 0.000 0.932 291 Q CA 0.073 55.890 55.803 0.024 0.000 0.945 291 Q CB -0.191 28.561 28.738 0.023 0.000 1.045 291 Q HN 0.432 nan 8.270 nan 0.000 0.511 292 R N 0.782 121.297 120.500 0.025 0.000 2.117 292 R HA -0.114 4.225 4.340 -0.001 0.000 0.243 292 R C 0.406 176.704 176.300 -0.003 0.000 1.143 292 R CA 0.968 57.075 56.100 0.013 0.000 0.968 292 R CB -0.383 29.931 30.300 0.025 0.000 0.863 292 R HN 0.040 nan 8.270 nan 0.000 0.444 293 N N -0.857 117.844 118.700 0.002 0.000 5.617 293 N HA -0.166 4.573 4.740 -0.001 0.000 0.380 293 N C -0.808 174.690 175.510 -0.019 0.000 1.335 293 N CA 0.931 53.977 53.050 -0.007 0.000 2.459 293 N CB -0.652 37.829 38.487 -0.011 0.000 0.592 293 N HN 0.408 nan 8.380 nan 0.000 0.666 294 D N -0.214 120.176 120.400 -0.017 0.000 2.338 294 D HA 0.040 4.680 4.640 -0.001 0.000 0.208 294 D C 1.554 177.834 176.300 -0.034 0.000 0.997 294 D CA 1.345 55.331 54.000 -0.023 0.000 0.880 294 D CB 0.298 41.091 40.800 -0.012 0.000 0.980 294 D HN 0.517 nan 8.370 nan 0.000 0.509 295 S N -0.472 115.212 115.700 -0.027 0.000 2.458 295 S HA 0.053 4.522 4.470 -0.001 0.000 0.223 295 S C 0.945 175.514 174.600 -0.051 0.000 1.019 295 S CA -0.161 58.024 58.200 -0.025 0.000 0.937 295 S CB 0.191 63.389 63.200 -0.004 0.000 0.788 295 S HN -0.086 nan 8.310 nan 0.000 0.511 296 V N 4.922 124.797 119.914 -0.064 0.000 2.385 296 V HA 0.379 4.499 4.120 -0.001 0.000 0.269 296 V C -2.469 173.509 176.094 -0.193 0.000 1.043 296 V CA -2.043 60.190 62.300 -0.111 0.000 0.906 296 V CB 0.667 32.452 31.823 -0.063 0.000 0.995 296 V HN 0.270 nan 8.190 nan 0.000 0.467 297 P HA 0.170 nan 4.420 nan 0.000 0.271 297 P C 0.290 177.417 177.300 -0.289 0.000 1.226 297 P CA 0.016 62.894 63.100 -0.370 0.000 0.765 297 P CB 0.323 31.649 31.700 -0.623 0.000 0.835 298 T N 0.514 114.952 114.554 -0.194 0.000 2.813 298 T HA 0.064 4.414 4.350 -0.001 0.000 0.297 298 T C 1.207 175.816 174.700 -0.151 0.000 1.036 298 T CA -0.616 61.395 62.100 -0.149 0.000 1.044 298 T CB 0.341 69.141 68.868 -0.112 0.000 0.993 298 T HN 0.146 nan 8.240 nan 0.000 0.535 299 L N 1.382 122.529 121.223 -0.126 0.000 2.131 299 L HA 0.113 4.452 4.340 -0.001 0.000 0.210 299 L C 2.653 179.457 176.870 -0.110 0.000 1.092 299 L CA 2.200 56.972 54.840 -0.113 0.000 0.759 299 L CB -1.381 40.614 42.059 -0.106 0.000 0.903 299 L HN 0.933 nan 8.230 nan 0.000 0.435 300 A N -1.617 121.139 122.820 -0.107 0.000 2.066 300 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 300 A C 2.154 179.681 177.584 -0.095 0.000 1.157 300 A CA 1.242 53.223 52.037 -0.094 0.000 0.670 300 A CB -0.343 18.608 19.000 -0.082 0.000 0.804 300 A HN 0.618 nan 8.150 nan 0.000 0.453 301 Q N -0.803 118.932 119.800 -0.109 0.000 2.020 301 Q HA -0.075 4.265 4.340 -0.001 0.000 0.198 301 Q C 2.193 178.118 176.000 -0.125 0.000 0.974 301 Q CA 1.609 57.343 55.803 -0.115 0.000 0.829 301 Q CB -0.270 28.387 28.738 -0.136 0.000 0.894 301 Q HN 0.675 nan 8.270 nan 0.000 0.433 302 M N -0.035 119.479 119.600 -0.143 0.000 2.082 302 M HA -0.205 4.275 4.480 -0.001 0.000 0.258 302 M C 2.205 178.443 176.300 -0.102 0.000 1.069 302 M CA 1.570 56.800 55.300 -0.117 0.000 1.102 302 M CB -0.582 31.957 32.600 -0.101 0.000 1.336 302 M HN 0.219 nan 8.290 nan 0.000 0.404 303 T N -0.326 114.165 114.554 -0.104 0.000 2.759 303 T HA -0.188 4.162 4.350 -0.001 0.000 0.269 303 T C 1.291 175.910 174.700 -0.135 0.000 1.042 303 T CA 1.850 63.883 62.100 -0.112 0.000 1.140 303 T CB -0.397 68.413 68.868 -0.096 0.000 0.864 303 T HN 0.402 nan 8.240 nan 0.000 0.455 304 D N 0.132 120.461 120.400 -0.118 0.000 2.149 304 D HA -0.033 4.606 4.640 -0.001 0.000 0.201 304 D C 2.191 178.407 176.300 -0.140 0.000 0.972 304 D CA 0.769 54.698 54.000 -0.119 0.000 0.835 304 D CB 0.032 40.782 40.800 -0.084 0.000 0.966 304 D HN 0.042 nan 8.370 nan 0.000 0.476 305 K N 0.487 120.813 120.400 -0.125 0.000 2.031 305 K HA 0.087 4.406 4.320 -0.001 0.000 0.205 305 K C 1.791 178.296 176.600 -0.160 0.000 1.049 305 K CA 1.314 57.530 56.287 -0.118 0.000 0.939 305 K CB -0.729 31.720 32.500 -0.085 0.000 0.717 305 K HN 0.080 nan 8.250 nan 0.000 0.438 306 A N 0.911 123.627 122.820 -0.173 0.000 1.892 306 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 306 A C 2.283 179.626 177.584 -0.402 0.000 1.188 306 A CA 2.047 53.944 52.037 -0.233 0.000 0.631 306 A CB -0.839 18.040 19.000 -0.201 0.000 0.822 306 A HN 0.352 nan 8.150 nan 0.000 0.447 307 I N -0.692 119.607 120.570 -0.452 0.000 2.286 307 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 307 I C 2.572 178.340 176.117 -0.581 0.000 1.115 307 I CA 1.657 62.527 61.300 -0.717 0.000 1.392 307 I CB -0.366 37.229 38.000 -0.675 0.000 1.065 307 I HN 0.560 nan 8.210 nan 0.000 0.418 308 E N 1.657 121.653 120.200 -0.339 0.000 2.017 308 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 308 E C 2.388 178.866 176.600 -0.203 0.000 0.997 308 E CA 1.371 57.644 56.400 -0.212 0.000 0.804 308 E CB -0.053 29.568 29.700 -0.132 0.000 0.757 308 E HN 0.457 nan 8.360 nan 0.000 0.448 309 L N 0.424 121.523 121.223 -0.207 0.000 2.083 309 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 309 L C 2.588 179.336 176.870 -0.204 0.000 1.083 309 L CA 0.445 55.186 54.840 -0.166 0.000 0.752 309 L CB -0.317 41.659 42.059 -0.138 0.000 0.899 309 L HN 0.245 nan 8.230 nan 0.000 0.433 310 L N -0.258 120.747 121.223 -0.362 0.000 2.217 310 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 310 L C 2.683 179.366 176.870 -0.312 0.000 1.107 310 L CA 1.625 56.206 54.840 -0.431 0.000 0.783 310 L CB -0.838 40.695 42.059 -0.878 0.000 0.919 310 L HN 0.293 nan 8.230 nan 0.000 0.442 311 S N -1.945 113.582 115.700 -0.288 0.000 2.607 311 S HA -0.034 4.436 4.470 -0.001 0.000 0.224 311 S C 1.630 176.269 174.600 0.066 0.000 0.969 311 S CA 0.035 58.254 58.200 0.031 0.000 0.927 311 S CB -0.247 63.012 63.200 0.098 0.000 0.772 311 S HN 0.311 nan 8.310 nan 0.000 0.533 312 K N 2.036 122.435 120.400 -0.002 0.000 2.283 312 K HA 0.053 4.373 4.320 -0.001 0.000 0.202 312 K C 0.539 177.161 176.600 0.037 0.000 1.048 312 K CA 0.204 56.500 56.287 0.015 0.000 0.948 312 K CB -0.594 31.897 32.500 -0.014 0.000 0.742 312 K HN 0.388 nan 8.250 nan 0.000 0.458 313 N N 2.735 121.468 118.700 0.055 0.000 2.405 313 N HA -0.046 4.694 4.740 -0.001 0.000 0.260 313 N C 0.654 176.221 175.510 0.094 0.000 1.152 313 N CA 0.270 53.363 53.050 0.073 0.000 0.948 313 N CB 0.732 39.275 38.487 0.092 0.000 1.111 313 N HN 0.102 nan 8.380 nan 0.000 0.485 314 E N 2.619 122.860 120.200 0.068 0.000 2.187 314 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 314 E C 0.620 177.260 176.600 0.068 0.000 1.004 314 E CA 1.105 57.542 56.400 0.063 0.000 0.813 314 E CB 0.217 29.943 29.700 0.043 0.000 0.736 314 E HN 0.527 nan 8.360 nan 0.000 0.468 315 K N -0.096 120.345 120.400 0.069 0.000 2.400 315 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 315 K C 0.958 177.605 176.600 0.077 0.000 1.033 315 K CA 0.717 57.041 56.287 0.063 0.000 1.021 315 K CB 0.907 33.438 32.500 0.051 0.000 0.808 315 K HN 0.218 nan 8.250 nan 0.000 0.505 316 G N 1.090 109.966 108.800 0.127 0.000 2.408 316 G HA2 0.026 3.986 3.960 -0.001 0.000 0.682 316 G HA3 0.026 3.986 3.960 -0.001 0.000 0.682 316 G C -1.161 173.885 174.900 0.244 0.000 1.303 316 G CA -0.633 44.550 45.100 0.138 0.000 0.966 316 G HN 0.133 nan 8.290 nan 0.000 0.560 317 F N -2.077 117.919 119.950 0.076 0.000 2.686 317 F HA 0.876 5.403 4.527 -0.001 0.000 0.311 317 F C -1.379 174.495 175.800 0.125 0.000 1.128 317 F CA -2.004 56.044 58.000 0.079 0.000 0.946 317 F CB 1.614 40.626 39.000 0.020 0.000 1.336 317 F HN 0.989 nan 8.300 nan 0.000 0.457 318 F N 3.529 123.632 119.950 0.255 0.000 2.529 318 F HA 0.830 5.357 4.527 -0.001 0.000 0.320 318 F C -2.133 173.836 175.800 0.282 0.000 1.118 318 F CA -1.268 56.823 58.000 0.152 0.000 0.915 318 F CB 1.902 40.948 39.000 0.077 0.000 1.161 318 F HN 0.736 nan 8.300 nan 0.000 0.445 319 L N 5.908 126.722 121.223 -0.681 0.000 2.470 319 L HA 0.476 4.816 4.340 -0.001 0.000 0.268 319 L C -1.552 174.898 176.870 -0.699 0.000 0.964 319 L CA -0.209 54.362 54.840 -0.448 0.000 0.839 319 L CB 1.986 44.025 42.059 -0.034 0.000 1.276 319 L HN 0.775 nan 8.230 nan 0.000 0.403 320 Q N 3.516 123.041 119.800 -0.458 0.000 2.312 320 Q HA 0.798 5.137 4.340 -0.001 0.000 0.263 320 Q C -1.899 174.045 176.000 -0.093 0.000 0.995 320 Q CA -0.762 54.915 55.803 -0.210 0.000 0.853 320 Q CB 2.101 30.883 28.738 0.073 0.000 1.300 320 Q HN 0.624 nan 8.270 nan 0.000 0.448 321 V N 3.417 123.282 119.914 -0.081 0.000 2.531 321 V HA 0.383 4.503 4.120 -0.001 0.000 0.301 321 V C -0.872 175.194 176.094 -0.046 0.000 1.034 321 V CA -0.732 61.531 62.300 -0.062 0.000 0.865 321 V CB 1.759 33.531 31.823 -0.084 0.000 0.995 321 V HN 0.832 nan 8.190 nan 0.000 0.424 322 E N 2.833 123.020 120.200 -0.020 0.000 2.176 322 E HA 0.598 4.948 4.350 -0.001 0.000 0.267 322 E C -0.097 176.485 176.600 -0.030 0.000 0.893 322 E CA -0.573 55.821 56.400 -0.011 0.000 0.761 322 E CB 1.860 31.580 29.700 0.034 0.000 1.133 322 E HN 0.867 nan 8.360 nan 0.000 0.409 323 G N 2.720 111.489 108.800 -0.052 0.000 2.404 323 G HA2 0.597 4.556 3.960 -0.001 0.000 0.316 323 G HA3 0.597 4.556 3.960 -0.001 0.000 0.316 323 G C -0.829 174.048 174.900 -0.038 0.000 1.074 323 G CA -0.037 45.025 45.100 -0.064 0.000 0.989 323 G HN 0.500 nan 8.290 nan 0.000 0.430 324 A N 2.175 124.984 122.820 -0.018 0.000 2.566 324 A HA 0.928 5.248 4.320 -0.001 0.000 0.297 324 A C -0.291 177.299 177.584 0.011 0.000 1.059 324 A CA -0.482 51.562 52.037 0.010 0.000 0.691 324 A CB 1.559 20.583 19.000 0.041 0.000 1.282 324 A HN 1.243 nan 8.150 nan 0.000 0.401 333 A N 0.697 123.302 122.820 -0.358 0.000 2.409 333 A HA -0.207 4.112 4.320 -0.001 0.000 0.290 333 A C 0.253 177.514 177.584 -0.538 0.000 1.440 333 A CA 1.458 53.051 52.037 -0.740 0.000 0.775 333 A CB -1.525 17.157 19.000 -0.530 0.000 1.069 333 A HN 1.236 nan 8.150 nan 0.000 0.389 334 N N -0.161 118.334 118.700 -0.343 0.000 2.626 334 N HA 0.390 5.129 4.740 -0.001 0.000 0.249 334 N C -2.022 173.469 175.510 -0.031 0.000 1.021 334 N CA -1.833 51.138 53.050 -0.131 0.000 0.886 334 N CB 1.412 39.858 38.487 -0.069 0.000 1.149 334 N HN 0.018 nan 8.380 nan 0.000 0.517 335 P HA -0.055 nan 4.420 nan 0.000 0.216 335 P C 1.185 178.525 177.300 0.068 0.000 1.150 335 P CA 1.007 64.197 63.100 0.151 0.000 0.843 335 P CB 0.428 32.234 31.700 0.177 0.000 0.787 336 c N -1.431 117.197 118.600 0.047 0.000 2.457 336 c HA 0.044 4.614 4.570 -0.001 0.000 0.278 336 c C 2.922 177.106 174.090 0.156 0.000 1.309 336 c CA 1.351 57.741 56.329 0.102 0.000 1.735 336 c CB -1.867 40.699 42.510 0.094 0.000 1.992 336 c HN 0.300 nan 8.230 nan 0.000 0.493 337 G N -0.555 108.294 108.800 0.082 0.000 2.402 337 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 337 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 337 G C 1.556 176.457 174.900 0.003 0.000 1.162 337 G CA 0.864 45.988 45.100 0.041 0.000 0.777 337 G HN 0.651 nan 8.290 nan 0.000 0.539 338 Q N -0.131 119.688 119.800 0.031 0.000 2.030 338 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 338 Q C 2.553 178.558 176.000 0.009 0.000 0.986 338 Q CA 1.443 57.273 55.803 0.045 0.000 0.843 338 Q CB -0.216 28.592 28.738 0.116 0.000 0.904 338 Q HN 0.563 nan 8.270 nan 0.000 0.420 339 I N 0.015 120.597 120.570 0.020 0.000 2.353 339 I HA -0.131 4.039 4.170 -0.001 0.000 0.248 339 I C 2.342 178.319 176.117 -0.232 0.000 1.119 339 I CA 0.805 62.106 61.300 0.002 0.000 1.417 339 I CB -0.578 37.471 38.000 0.083 0.000 1.078 339 I HN 0.357 nan 8.210 nan 0.000 0.421 340 G N 0.792 109.355 108.800 -0.395 0.000 2.469 340 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 340 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 340 G C 1.527 176.098 174.900 -0.549 0.000 1.150 340 G CA 0.686 45.239 45.100 -0.912 0.000 0.763 340 G HN 0.285 nan 8.290 nan 0.000 0.561 341 E N 0.430 120.453 120.200 -0.294 0.000 2.152 341 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 341 E C 2.751 179.219 176.600 -0.220 0.000 0.983 341 E CA 1.161 57.434 56.400 -0.213 0.000 0.818 341 E CB -0.754 28.876 29.700 -0.117 0.000 0.758 341 E HN 0.374 nan 8.360 nan 0.000 0.467 342 T N 1.003 115.430 114.554 -0.211 0.000 2.821 342 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 342 T C 2.154 176.622 174.700 -0.387 0.000 1.046 342 T CA 0.916 62.863 62.100 -0.256 0.000 1.139 342 T CB -0.160 68.610 68.868 -0.163 0.000 0.871 342 T HN -0.030 nan 8.240 nan 0.000 0.454 343 V N 2.016 121.730 119.914 -0.333 0.000 2.358 343 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 343 V C 2.442 178.366 176.094 -0.285 0.000 1.047 343 V CA 1.610 63.735 62.300 -0.292 0.000 1.035 343 V CB -0.546 31.093 31.823 -0.306 0.000 0.658 343 V HN 0.418 nan 8.190 nan 0.000 0.452 344 D N 0.001 120.224 120.400 -0.296 0.000 2.103 344 D HA -0.208 4.432 4.640 -0.001 0.000 0.190 344 D C 2.028 178.204 176.300 -0.207 0.000 0.997 344 D CA 1.747 55.609 54.000 -0.229 0.000 0.833 344 D CB -0.337 40.335 40.800 -0.213 0.000 0.961 344 D HN 0.348 nan 8.370 nan 0.000 0.447 345 L N 1.184 122.270 121.223 -0.228 0.000 2.046 345 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 345 L C 1.793 178.515 176.870 -0.246 0.000 1.077 345 L CA 1.970 56.681 54.840 -0.214 0.000 0.747 345 L CB -0.710 41.219 42.059 -0.216 0.000 0.896 345 L HN -0.083 nan 8.230 nan 0.000 0.432 346 D N -0.871 119.323 120.400 -0.344 0.000 2.149 346 D HA -0.242 4.398 4.640 -0.001 0.000 0.198 346 D C 1.968 178.144 176.300 -0.207 0.000 0.990 346 D CA 1.546 55.334 54.000 -0.353 0.000 0.839 346 D CB 0.006 40.465 40.800 -0.569 0.000 0.948 346 D HN 0.564 nan 8.370 nan 0.000 0.460 347 E N -0.204 119.896 120.200 -0.166 0.000 2.077 347 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 347 E C 2.173 178.712 176.600 -0.101 0.000 0.989 347 E CA 0.988 57.324 56.400 -0.107 0.000 0.800 347 E CB -0.188 29.457 29.700 -0.093 0.000 0.746 347 E HN 0.398 nan 8.360 nan 0.000 0.452 348 A N 0.846 123.595 122.820 -0.118 0.000 1.902 348 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 348 A C 2.494 180.022 177.584 -0.093 0.000 1.181 348 A CA 1.350 53.325 52.037 -0.103 0.000 0.623 348 A CB -0.707 18.225 19.000 -0.113 0.000 0.818 348 A HN 0.135 nan 8.150 nan 0.000 0.443 349 V N -0.018 119.826 119.914 -0.116 0.000 2.490 349 V HA -0.320 3.800 4.120 -0.001 0.000 0.250 349 V C 2.568 178.615 176.094 -0.079 0.000 1.061 349 V CA 2.199 64.438 62.300 -0.102 0.000 1.064 349 V CB -0.993 30.746 31.823 -0.141 0.000 0.670 349 V HN 0.634 nan 8.190 nan 0.000 0.461 350 Q N -0.609 119.142 119.800 -0.081 0.000 2.079 350 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 350 Q C 2.604 178.589 176.000 -0.026 0.000 0.974 350 Q CA 1.065 56.833 55.803 -0.059 0.000 0.840 350 Q CB -0.171 28.537 28.738 -0.051 0.000 0.898 350 Q HN 0.514 nan 8.270 nan 0.000 0.430 351 R N 0.569 121.055 120.500 -0.022 0.000 2.082 351 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 351 R C 2.233 178.566 176.300 0.056 0.000 1.136 351 R CA 1.479 57.582 56.100 0.006 0.000 0.935 351 R CB -1.091 29.195 30.300 -0.023 0.000 0.842 351 R HN 0.270 nan 8.270 nan 0.000 0.430 352 A N 1.306 124.152 122.820 0.043 0.000 1.908 352 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 352 A C 2.216 179.901 177.584 0.168 0.000 1.181 352 A CA 1.293 53.400 52.037 0.116 0.000 0.627 352 A CB -0.556 18.479 19.000 0.059 0.000 0.818 352 A HN 0.164 nan 8.150 nan 0.000 0.445 353 L N 0.281 121.539 121.223 0.059 0.000 2.141 353 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 353 L C 2.395 179.264 176.870 -0.002 0.000 1.094 353 L CA 1.953 56.787 54.840 -0.010 0.000 0.763 353 L CB -0.758 41.234 42.059 -0.111 0.000 0.908 353 L HN 0.496 nan 8.230 nan 0.000 0.437 354 E N -1.268 118.955 120.200 0.039 0.000 2.072 354 E HA -0.282 4.068 4.350 -0.001 0.000 0.191 354 E C 2.207 178.858 176.600 0.085 0.000 0.985 354 E CA 1.222 57.646 56.400 0.041 0.000 0.801 354 E CB -0.806 28.928 29.700 0.056 0.000 0.750 354 E HN 0.452 nan 8.360 nan 0.000 0.452 355 F N 2.447 122.415 119.950 0.029 0.000 2.069 355 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 355 F C 2.452 178.304 175.800 0.086 0.000 1.113 355 F CA 1.769 59.806 58.000 0.062 0.000 1.214 355 F CB -0.540 38.511 39.000 0.085 0.000 0.978 355 F HN 0.005 nan 8.300 nan 0.000 0.474 356 A N -0.085 122.718 122.820 -0.028 0.000 1.902 356 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 356 A C 2.304 179.914 177.584 0.042 0.000 1.181 356 A CA 1.864 53.877 52.037 -0.040 0.000 0.623 356 A CB -0.876 18.286 19.000 0.269 0.000 0.818 356 A HN 0.496 nan 8.150 nan 0.000 0.443 357 K N -0.326 120.126 120.400 0.087 0.000 2.148 357 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 357 K C 2.125 178.723 176.600 -0.003 0.000 1.050 357 K CA 1.638 57.980 56.287 0.092 0.000 0.942 357 K CB -0.105 32.369 32.500 -0.043 0.000 0.724 357 K HN 0.487 nan 8.250 nan 0.000 0.446 358 K N 0.397 120.745 120.400 -0.087 0.000 2.044 358 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 358 K C 2.044 178.549 176.600 -0.158 0.000 1.049 358 K CA 1.004 57.230 56.287 -0.103 0.000 0.945 358 K CB 0.071 32.517 32.500 -0.090 0.000 0.724 358 K HN 0.023 nan 8.250 nan 0.000 0.440 359 E N 0.029 120.035 120.200 -0.323 0.000 2.072 359 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 359 E C 1.121 177.611 176.600 -0.183 0.000 0.985 359 E CA 1.542 57.742 56.400 -0.333 0.000 0.801 359 E CB 0.107 29.368 29.700 -0.733 0.000 0.750 359 E HN 0.587 nan 8.360 nan 0.000 0.452 360 G N 0.696 109.409 108.800 -0.145 0.000 2.199 360 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 360 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 360 G C 0.524 175.362 174.900 -0.103 0.000 0.982 360 G CA 0.441 45.486 45.100 -0.091 0.000 0.632 360 G HN 0.341 nan 8.290 nan 0.000 0.529 361 N N 0.524 119.153 118.700 -0.118 0.000 2.466 361 N HA 0.179 4.919 4.740 -0.001 0.000 0.272 361 N C -0.540 174.906 175.510 -0.106 0.000 1.455 361 N CA 0.212 53.205 53.050 -0.096 0.000 0.875 361 N CB 1.236 39.684 38.487 -0.066 0.000 1.372 361 N HN 0.276 nan 8.380 nan 0.000 0.492 362 T N 1.378 115.861 114.554 -0.118 0.000 2.823 362 T HA 0.400 4.750 4.350 -0.001 0.000 0.279 362 T C -0.546 174.104 174.700 -0.082 0.000 0.998 362 T CA -0.446 61.603 62.100 -0.085 0.000 0.994 362 T CB 2.135 71.004 68.868 0.002 0.000 0.960 362 T HN -0.007 nan 8.240 nan 0.000 0.448 363 L N 4.477 125.659 121.223 -0.068 0.000 2.296 363 L HA 0.729 5.068 4.340 -0.001 0.000 0.286 363 L C -1.093 175.777 176.870 -0.002 0.000 1.023 363 L CA -0.514 54.296 54.840 -0.050 0.000 0.812 363 L CB 1.059 43.096 42.059 -0.036 0.000 1.223 363 L HN 0.434 nan 8.230 nan 0.000 0.421 364 V N 6.842 126.788 119.914 0.053 0.000 2.448 364 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 364 V C -0.100 176.013 176.094 0.033 0.000 1.025 364 V CA -0.405 61.934 62.300 0.065 0.000 0.859 364 V CB 1.673 33.583 31.823 0.144 0.000 0.988 364 V HN 0.659 nan 8.190 nan 0.000 0.431 365 I N 4.580 125.137 120.570 -0.023 0.000 2.545 365 I HA 0.624 4.794 4.170 -0.001 0.000 0.292 365 I C -0.915 175.140 176.117 -0.104 0.000 1.040 365 I CA -0.838 60.427 61.300 -0.058 0.000 1.068 365 I CB 2.391 40.349 38.000 -0.069 0.000 1.251 365 I HN 0.272 nan 8.210 nan 0.000 0.424 366 V N 4.521 124.360 119.914 -0.125 0.000 2.531 366 V HA 0.723 4.843 4.120 -0.001 0.000 0.301 366 V C -0.215 175.757 176.094 -0.204 0.000 1.034 366 V CA -0.247 61.959 62.300 -0.156 0.000 0.865 366 V CB 1.875 33.620 31.823 -0.130 0.000 0.995 366 V HN 0.891 nan 8.190 nan 0.000 0.424 367 T N 2.625 117.031 114.554 -0.247 0.000 2.637 367 T HA 0.841 5.191 4.350 -0.001 0.000 0.303 367 T C -1.489 173.071 174.700 -0.234 0.000 1.288 367 T CA 0.362 62.285 62.100 -0.294 0.000 1.040 367 T CB 1.837 70.428 68.868 -0.461 0.000 1.644 367 T HN 1.137 nan 8.240 nan 0.000 0.480 368 A N 0.497 123.210 122.820 -0.178 0.000 2.423 368 A HA 0.671 4.991 4.320 -0.001 0.000 0.304 368 A C 0.686 178.279 177.584 0.016 0.000 1.104 368 A CA 0.060 52.042 52.037 -0.092 0.000 0.757 368 A CB 1.223 20.183 19.000 -0.067 0.000 1.313 368 A HN 0.882 nan 8.150 nan 0.000 0.423 369 D N 0.186 120.630 120.400 0.074 0.000 2.097 369 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 369 D C 0.613 176.922 176.300 0.015 0.000 0.984 369 D CA 2.146 56.275 54.000 0.216 0.000 0.826 369 D CB -0.485 40.410 40.800 0.158 0.000 0.973 369 D HN 0.892 nan 8.370 nan 0.000 0.460 370 H N -3.335 115.622 119.070 -0.189 0.000 3.014 370 H HA 0.677 5.233 4.556 -0.000 0.000 0.337 370 H C -1.388 173.828 175.328 -0.187 0.000 1.320 370 H CA -1.257 54.544 56.048 -0.412 0.000 1.128 370 H CB 1.193 30.801 29.762 -0.256 0.000 1.862 370 H HN 0.118 nan 8.280 nan 0.000 0.536 371 A N 1.705 124.523 122.820 -0.003 0.000 2.388 371 A HA 0.264 4.584 4.320 -0.001 0.000 0.257 371 A C -0.488 177.128 177.584 0.054 0.000 1.095 371 A CA -0.233 51.828 52.037 0.040 0.000 0.791 371 A CB -0.085 19.014 19.000 0.166 0.000 1.029 371 A HN 0.783 nan 8.150 nan 0.000 0.489 372 H N 0.301 119.363 119.070 -0.012 0.000 2.645 372 H HA 0.521 5.077 4.556 -0.001 0.000 0.308 372 H C 0.983 176.334 175.328 0.038 0.000 1.495 372 H CA -0.351 55.693 56.048 -0.008 0.000 1.518 372 H CB 1.440 31.222 29.762 0.035 0.000 1.752 372 H HN 0.681 nan 8.280 nan 0.000 0.797 373 A N 0.461 123.377 122.820 0.159 0.000 2.387 373 A HA 0.086 4.406 4.320 -0.001 0.000 0.234 373 A C 0.333 177.948 177.584 0.051 0.000 1.253 373 A CA -0.195 51.898 52.037 0.094 0.000 0.894 373 A CB -0.290 18.747 19.000 0.062 0.000 0.963 373 A HN 0.508 nan 8.150 nan 0.000 0.508 374 S N 0.071 115.798 115.700 0.045 0.000 2.548 374 S HA 0.495 4.965 4.470 -0.001 0.000 0.277 374 S C -0.343 174.186 174.600 -0.118 0.000 1.315 374 S CA -0.401 57.693 58.200 -0.178 0.000 1.050 374 S CB 0.867 63.942 63.200 -0.207 0.000 0.918 374 S HN 0.471 nan 8.310 nan 0.000 0.497 375 Q N 1.435 121.127 119.800 -0.181 0.000 2.365 375 Q HA 0.498 4.838 4.340 -0.001 0.000 0.269 375 Q C -0.899 175.042 176.000 -0.098 0.000 1.061 375 Q CA -0.610 55.138 55.803 -0.093 0.000 0.816 375 Q CB 2.220 30.923 28.738 -0.059 0.000 1.325 375 Q HN 0.711 nan 8.270 nan 0.000 0.446 376 I N 3.294 123.839 120.570 -0.041 0.000 2.363 376 I HA 0.130 4.300 4.170 -0.001 0.000 0.292 376 I C 0.184 176.293 176.117 -0.013 0.000 1.075 376 I CA -0.341 60.948 61.300 -0.019 0.000 1.333 376 I CB 0.277 38.283 38.000 0.010 0.000 1.415 376 I HN 0.338 nan 8.210 nan 0.000 0.502 377 V N 3.578 123.484 119.914 -0.014 0.000 3.204 377 V HA 0.853 4.973 4.120 -0.001 0.000 0.316 377 V C 0.308 176.404 176.094 0.004 0.000 1.160 377 V CA -1.043 61.254 62.300 -0.005 0.000 1.044 377 V CB 1.506 33.325 31.823 -0.007 0.000 1.136 377 V HN 0.670 nan 8.190 nan 0.000 0.455 378 A N 0.501 123.324 122.820 0.006 0.000 2.388 378 A HA 0.636 4.955 4.320 -0.001 0.000 0.257 378 A C -1.408 176.180 177.584 0.006 0.000 1.095 378 A CA -1.153 50.888 52.037 0.006 0.000 0.791 378 A CB 0.031 19.034 19.000 0.005 0.000 1.029 378 A HN 0.811 nan 8.150 nan 0.000 0.489 379 P HA -0.163 nan 4.420 nan 0.000 0.217 379 P C 0.500 177.799 177.300 -0.002 0.000 1.148 379 P CA 1.645 64.748 63.100 0.005 0.000 0.828 379 P CB 0.085 31.787 31.700 0.004 0.000 0.783 380 D N -2.256 118.140 120.400 -0.006 0.000 2.460 380 D HA 0.011 4.650 4.640 -0.001 0.000 0.229 380 D C -0.327 175.966 176.300 -0.012 0.000 1.170 380 D CA 0.064 54.055 54.000 -0.015 0.000 0.827 380 D CB -0.587 40.204 40.800 -0.015 0.000 0.973 380 D HN 0.025 nan 8.370 nan 0.000 0.496 381 T N 1.013 115.567 114.554 -0.001 0.000 2.884 381 T HA 0.124 4.474 4.350 -0.001 0.000 0.298 381 T C 0.164 174.876 174.700 0.020 0.000 0.998 381 T CA -0.112 61.995 62.100 0.012 0.000 1.124 381 T CB 1.656 70.535 68.868 0.019 0.000 0.931 381 T HN 0.014 nan 8.240 nan 0.000 0.531 382 K N 2.312 122.734 120.400 0.035 0.000 2.414 382 K HA 0.588 4.908 4.320 -0.001 0.000 0.251 382 K C -0.512 176.168 176.600 0.133 0.000 1.037 382 K CA -0.392 55.946 56.287 0.085 0.000 0.980 382 K CB 0.891 33.418 32.500 0.046 0.000 1.280 382 K HN 0.703 nan 8.250 nan 0.000 0.451 383 A N 3.028 125.938 122.820 0.149 0.000 2.311 383 A HA 0.550 4.869 4.320 -0.001 0.000 0.334 383 A C -1.891 175.802 177.584 0.182 0.000 1.139 383 A CA -1.249 50.864 52.037 0.127 0.000 0.830 383 A CB 0.527 19.580 19.000 0.088 0.000 1.234 383 A HN 0.554 nan 8.150 nan 0.000 0.483 384 P HA 0.123 nan 4.420 nan 0.000 0.249 384 P C 0.737 178.116 177.300 0.130 0.000 1.229 384 P CA 0.858 64.052 63.100 0.156 0.000 0.788 384 P CB 0.397 32.138 31.700 0.069 0.000 1.072 385 G N 0.453 109.342 108.800 0.149 0.000 3.075 385 G HA2 0.538 4.498 3.960 -0.001 0.000 0.156 385 G HA3 0.538 4.498 3.960 -0.001 0.000 0.156 385 G C -0.752 174.267 174.900 0.199 0.000 1.403 385 G CA -0.564 44.617 45.100 0.134 0.000 1.033 385 G HN 0.059 nan 8.290 nan 0.000 0.589 386 L N 1.224 122.567 121.223 0.199 0.000 2.307 386 L HA 0.541 4.881 4.340 -0.001 0.000 0.284 386 L C 0.054 177.072 176.870 0.248 0.000 1.023 386 L CA -0.671 54.300 54.840 0.219 0.000 0.810 386 L CB 1.885 44.065 42.059 0.201 0.000 1.231 386 L HN 0.665 nan 8.230 nan 0.000 0.423 387 T N -0.039 114.623 114.554 0.179 0.000 2.907 387 T HA 0.661 5.011 4.350 -0.001 0.000 0.290 387 T C -0.853 173.929 174.700 0.137 0.000 1.066 387 T CA -0.863 61.320 62.100 0.139 0.000 1.012 387 T CB 2.713 71.629 68.868 0.080 0.000 1.184 387 T HN 0.611 nan 8.240 nan 0.000 0.522 388 Q N -0.371 119.501 119.800 0.119 0.000 2.426 388 Q HA 0.615 4.955 4.340 -0.001 0.000 0.278 388 Q C -2.082 173.967 176.000 0.082 0.000 1.007 388 Q CA -1.023 54.842 55.803 0.103 0.000 0.850 388 Q CB 2.173 30.990 28.738 0.132 0.000 1.427 388 Q HN 1.145 nan 8.270 nan 0.000 0.391 389 A N 3.283 126.144 122.820 0.068 0.000 2.324 389 A HA 0.835 5.155 4.320 -0.001 0.000 0.330 389 A C -1.334 176.301 177.584 0.085 0.000 1.165 389 A CA -0.507 51.569 52.037 0.065 0.000 0.813 389 A CB 0.753 19.780 19.000 0.045 0.000 1.197 389 A HN 0.626 nan 8.150 nan 0.000 0.484 390 L N 1.504 122.795 121.223 0.113 0.000 2.401 390 L HA 0.372 4.711 4.340 -0.001 0.000 0.266 390 L C -0.549 176.418 176.870 0.161 0.000 0.991 390 L CA -0.641 54.308 54.840 0.182 0.000 0.818 390 L CB 2.375 44.597 42.059 0.272 0.000 1.321 390 L HN 0.788 nan 8.230 nan 0.000 0.413 391 N N 0.612 119.395 118.700 0.138 0.000 2.422 391 N HA 0.380 5.120 4.740 -0.001 0.000 0.264 391 N C -0.210 175.225 175.510 -0.125 0.000 1.063 391 N CA -0.401 52.657 53.050 0.012 0.000 0.959 391 N CB 1.195 39.670 38.487 -0.019 0.000 1.087 391 N HN 0.663 nan 8.380 nan 0.000 0.483 392 T N -1.367 113.086 114.554 -0.167 0.000 2.880 392 T HA 0.229 4.578 4.350 -0.001 0.000 0.279 392 T C 1.156 175.648 174.700 -0.347 0.000 0.990 392 T CA -0.776 61.105 62.100 -0.365 0.000 0.938 392 T CB 1.148 69.933 68.868 -0.139 0.000 1.206 392 T HN 0.279 nan 8.240 nan 0.000 0.573 393 K N 0.032 120.226 120.400 -0.342 0.000 2.281 393 K HA -0.142 4.178 4.320 -0.001 0.000 0.203 393 K C 0.932 177.452 176.600 -0.132 0.000 1.046 393 K CA 1.423 57.582 56.287 -0.214 0.000 0.938 393 K CB -0.302 32.105 32.500 -0.155 0.000 0.737 393 K HN 0.539 nan 8.250 nan 0.000 0.458 394 D N -0.608 119.724 120.400 -0.113 0.000 2.355 394 D HA 0.000 4.640 4.640 -0.001 0.000 0.218 394 D C 0.860 177.120 176.300 -0.067 0.000 1.004 394 D CA 0.807 54.763 54.000 -0.074 0.000 0.880 394 D CB 0.317 41.084 40.800 -0.056 0.000 0.911 394 D HN 0.398 nan 8.370 nan 0.000 0.528 395 G N 0.909 109.659 108.800 -0.084 0.000 2.221 395 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.265 395 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.265 395 G C 0.306 175.179 174.900 -0.045 0.000 1.041 395 G CA 0.420 45.482 45.100 -0.065 0.000 0.807 395 G HN 0.617 nan 8.290 nan 0.000 0.502 396 A N -1.372 121.422 122.820 -0.043 0.000 2.346 396 A HA 0.921 5.241 4.320 -0.001 0.000 0.313 396 A C -0.006 177.571 177.584 -0.012 0.000 1.140 396 A CA -0.354 51.669 52.037 -0.024 0.000 0.826 396 A CB 2.013 21.001 19.000 -0.020 0.000 1.332 396 A HN 1.108 nan 8.150 nan 0.000 0.457 397 V N 1.473 121.389 119.914 0.003 0.000 2.481 397 V HA 0.492 4.612 4.120 -0.001 0.000 0.286 397 V C 0.047 176.161 176.094 0.033 0.000 1.042 397 V CA -0.181 62.132 62.300 0.022 0.000 0.928 397 V CB 1.345 33.179 31.823 0.019 0.000 0.986 397 V HN 0.900 nan 8.190 nan 0.000 0.462 398 M N 5.326 124.962 119.600 0.061 0.000 2.311 398 M HA 0.653 5.133 4.480 -0.001 0.000 0.325 398 M C -1.576 174.762 176.300 0.065 0.000 1.061 398 M CA -0.438 54.901 55.300 0.065 0.000 0.957 398 M CB 1.809 34.468 32.600 0.098 0.000 1.646 398 M HN 0.428 nan 8.290 nan 0.000 0.434 399 V N 5.799 125.738 119.914 0.042 0.000 2.483 399 V HA 0.532 4.652 4.120 -0.001 0.000 0.295 399 V C -0.375 175.728 176.094 0.015 0.000 1.035 399 V CA -0.550 61.771 62.300 0.035 0.000 0.896 399 V CB 1.921 33.758 31.823 0.024 0.000 0.986 399 V HN 0.951 nan 8.190 nan 0.000 0.447 400 M N 2.870 122.474 119.600 0.006 0.000 2.456 400 M HA 0.510 4.990 4.480 -0.001 0.000 0.324 400 M C -0.437 175.761 176.300 -0.170 0.000 1.124 400 M CA -0.054 55.196 55.300 -0.083 0.000 0.959 400 M CB 2.214 34.784 32.600 -0.050 0.000 1.692 400 M HN 0.656 nan 8.290 nan 0.000 0.444 401 S N 1.810 117.316 115.700 -0.322 0.000 2.500 401 S HA 0.731 5.201 4.470 -0.001 0.000 0.301 401 S C -1.604 172.653 174.600 -0.571 0.000 1.092 401 S CA -0.428 57.603 58.200 -0.281 0.000 1.030 401 S CB 0.794 63.926 63.200 -0.114 0.000 1.031 401 S HN 0.516 nan 8.310 nan 0.000 0.483 412 H N -0.120 118.912 119.070 -0.063 0.000 2.573 412 H HA 0.869 5.424 4.556 -0.001 0.000 0.351 412 H C 0.253 175.603 175.328 0.037 0.000 1.163 412 H CA -0.134 55.874 56.048 -0.066 0.000 1.205 412 H CB 1.743 31.463 29.762 -0.069 0.000 1.605 412 H HN 0.940 nan 8.280 nan 0.000 0.525 413 T N -2.652 112.024 114.554 0.204 0.000 2.888 413 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 413 T C 1.022 175.890 174.700 0.281 0.000 1.063 413 T CA -0.621 61.598 62.100 0.198 0.000 1.010 413 T CB 1.664 70.620 68.868 0.147 0.000 1.214 413 T HN 0.592 nan 8.240 nan 0.000 0.533 414 G N -0.017 108.927 108.800 0.240 0.000 3.189 414 G HA2 0.273 4.233 3.960 -0.001 0.000 0.225 414 G HA3 0.273 4.233 3.960 -0.001 0.000 0.225 414 G C 0.511 175.510 174.900 0.165 0.000 1.159 414 G CA -0.129 45.118 45.100 0.245 0.000 0.763 414 G HN 0.835 nan 8.290 nan 0.000 0.549 415 S N 0.744 116.566 115.700 0.203 0.000 2.560 415 S HA 0.197 4.667 4.470 -0.001 0.000 0.284 415 S C 0.938 175.682 174.600 0.241 0.000 1.327 415 S CA -0.520 57.782 58.200 0.169 0.000 1.055 415 S CB 0.391 63.685 63.200 0.156 0.000 0.868 415 S HN 0.605 nan 8.310 nan 0.000 0.506 416 Q N 2.892 122.788 119.800 0.160 0.000 2.474 416 Q HA 0.437 4.776 4.340 -0.001 0.000 0.256 416 Q C -0.302 175.863 176.000 0.276 0.000 1.048 416 Q CA -0.353 55.588 55.803 0.230 0.000 0.922 416 Q CB 0.187 29.026 28.738 0.169 0.000 1.288 416 Q HN 0.579 nan 8.270 nan 0.000 0.484 417 L N -2.244 119.174 121.223 0.325 0.000 2.389 417 L HA 0.626 4.966 4.340 -0.001 0.000 0.249 417 L C -0.531 176.383 176.870 0.074 0.000 1.083 417 L CA -1.476 53.479 54.840 0.192 0.000 0.876 417 L CB 1.459 43.635 42.059 0.196 0.000 1.489 417 L HN 0.678 nan 8.230 nan 0.000 0.412 418 R N 0.642 121.139 120.500 -0.005 0.000 2.491 418 R HA 0.620 4.960 4.340 -0.001 0.000 0.283 418 R C -1.139 175.030 176.300 -0.218 0.000 1.072 418 R CA -0.108 55.950 56.100 -0.069 0.000 1.048 418 R CB 0.449 30.724 30.300 -0.041 0.000 0.983 418 R HN 0.804 nan 8.270 nan 0.000 0.450 419 I N 2.926 123.356 120.570 -0.234 0.000 2.545 419 I HA 0.605 4.774 4.170 -0.001 0.000 0.292 419 I C -1.437 174.588 176.117 -0.153 0.000 1.040 419 I CA -0.458 60.646 61.300 -0.326 0.000 1.068 419 I CB 1.990 39.677 38.000 -0.522 0.000 1.251 419 I HN 0.817 nan 8.210 nan 0.000 0.424 420 A N 5.494 128.239 122.820 -0.125 0.000 2.498 420 A HA 1.005 5.325 4.320 -0.001 0.000 0.298 420 A C -1.451 176.115 177.584 -0.029 0.000 1.075 420 A CA -0.176 51.830 52.037 -0.053 0.000 0.714 420 A CB 1.800 20.777 19.000 -0.037 0.000 1.299 420 A HN 1.104 nan 8.150 nan 0.000 0.407 421 A N 0.022 122.853 122.820 0.018 0.000 2.609 421 A HA 0.771 5.091 4.320 -0.001 0.000 0.291 421 A C -1.947 175.712 177.584 0.125 0.000 1.096 421 A CA -0.408 51.657 52.037 0.048 0.000 0.684 421 A CB 1.204 20.215 19.000 0.020 0.000 1.282 421 A HN 1.971 nan 8.150 nan 0.000 0.412 422 Y N 0.254 120.546 120.300 -0.013 0.000 2.396 422 Y HA 0.614 5.164 4.550 -0.001 0.000 0.332 422 Y C 0.145 176.042 175.900 -0.005 0.000 1.034 422 Y CA 0.403 58.499 58.100 -0.007 0.000 1.057 422 Y CB 1.541 39.997 38.460 -0.007 0.000 1.220 422 Y HN 2.176 nan 8.280 nan 0.000 0.440 423 G N 4.743 113.113 108.800 -0.716 0.000 2.334 423 G HA2 0.076 4.035 3.960 -0.001 0.000 0.315 423 G HA3 0.076 4.035 3.960 -0.001 0.000 0.315 423 G C -3.363 171.362 174.900 -0.292 0.000 1.284 423 G CA -1.152 43.574 45.100 -0.622 0.000 0.985 423 G HN 0.470 nan 8.290 nan 0.000 0.504 424 P HA 0.303 nan 4.420 nan 0.000 0.268 424 P C 0.339 177.689 177.300 0.085 0.000 1.205 424 P CA 0.683 63.758 63.100 -0.043 0.000 0.771 424 P CB 0.123 31.855 31.700 0.053 0.000 0.858 425 H N 0.431 119.457 119.070 -0.074 0.000 3.641 425 H HA -0.243 4.313 4.556 -0.000 0.000 0.193 425 H C 1.302 176.608 175.328 -0.037 0.000 1.013 425 H CA 0.993 57.014 56.048 -0.045 0.000 1.212 425 H CB -1.694 28.046 29.762 -0.036 0.000 1.089 425 H HN 0.575 nan 8.280 nan 0.000 0.339 426 A N 1.128 123.954 122.820 0.010 0.000 2.024 426 A HA 0.094 4.413 4.320 -0.001 0.000 0.220 426 A C 2.551 180.136 177.584 0.002 0.000 1.164 426 A CA 1.870 53.906 52.037 -0.002 0.000 0.643 426 A CB -0.583 18.392 19.000 -0.040 0.000 0.806 426 A HN 0.581 nan 8.150 nan 0.000 0.451 427 A N 0.327 123.133 122.820 -0.023 0.000 2.076 427 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 427 A C 1.642 179.234 177.584 0.014 0.000 1.160 427 A CA 1.446 53.475 52.037 -0.014 0.000 0.653 427 A CB -0.574 18.402 19.000 -0.041 0.000 0.801 427 A HN 0.607 nan 8.150 nan 0.000 0.455 428 N N 0.125 118.846 118.700 0.034 0.000 2.461 428 N HA -0.029 4.711 4.740 -0.001 0.000 0.188 428 N C 1.330 176.885 175.510 0.074 0.000 1.134 428 N CA 1.207 54.294 53.050 0.062 0.000 0.878 428 N CB 0.402 38.945 38.487 0.093 0.000 0.972 428 N HN 0.571 nan 8.380 nan 0.000 0.456 429 V N -2.690 117.258 119.914 0.057 0.000 3.650 429 V HA 0.186 4.306 4.120 -0.001 0.000 0.271 429 V C 0.944 177.068 176.094 0.050 0.000 1.281 429 V CA -0.045 62.288 62.300 0.056 0.000 1.120 429 V CB -0.278 31.558 31.823 0.021 0.000 0.856 429 V HN -0.232 nan 8.190 nan 0.000 0.443 430 V N 2.551 122.491 119.914 0.044 0.000 2.715 430 V HA 0.701 4.821 4.120 -0.001 0.000 0.299 430 V C 1.231 177.356 176.094 0.052 0.000 1.054 430 V CA 0.968 63.292 62.300 0.040 0.000 1.077 430 V CB -0.137 31.704 31.823 0.031 0.000 0.972 430 V HN 1.031 nan 8.190 nan 0.000 0.484 431 G N 3.353 112.184 108.800 0.052 0.000 2.568 431 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.222 431 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.222 431 G C -0.901 174.047 174.900 0.080 0.000 1.321 431 G CA -0.071 45.065 45.100 0.059 0.000 0.893 431 G HN 1.187 nan 8.290 nan 0.000 0.569 432 L N 1.821 123.096 121.223 0.087 0.000 2.257 432 L HA 0.741 5.081 4.340 -0.001 0.000 0.290 432 L C 1.071 178.019 176.870 0.130 0.000 1.044 432 L CA 1.018 55.925 54.840 0.112 0.000 0.810 432 L CB 0.971 43.087 42.059 0.095 0.000 1.193 432 L HN 1.436 nan 8.230 nan 0.000 0.425 433 T N 0.345 115.005 114.554 0.177 0.000 2.724 433 T HA 0.635 4.984 4.350 -0.001 0.000 0.274 433 T C -0.886 173.932 174.700 0.196 0.000 0.984 433 T CA -0.760 61.447 62.100 0.180 0.000 1.024 433 T CB 1.445 70.430 68.868 0.195 0.000 1.320 433 T HN 0.548 nan 8.240 nan 0.000 0.555 434 D N -1.558 118.933 120.400 0.153 0.000 2.419 434 D HA 0.320 4.960 4.640 -0.001 0.000 0.234 434 D C 1.107 177.378 176.300 -0.048 0.000 1.014 434 D CA -0.666 53.365 54.000 0.051 0.000 0.919 434 D CB 2.185 43.017 40.800 0.053 0.000 1.366 434 D HN 0.648 nan 8.370 nan 0.000 0.490 435 Q N 0.038 119.633 119.800 -0.341 0.000 2.152 435 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 435 Q C 1.505 177.496 176.000 -0.016 0.000 0.985 435 Q CA 2.350 57.891 55.803 -0.437 0.000 0.863 435 Q CB -0.046 28.416 28.738 -0.461 0.000 0.904 435 Q HN 0.715 nan 8.270 nan 0.000 0.422 436 T N -2.518 112.034 114.554 -0.004 0.000 3.035 436 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 436 T C 1.204 176.063 174.700 0.265 0.000 1.109 436 T CA 1.004 63.162 62.100 0.096 0.000 1.119 436 T CB -0.116 68.772 68.868 0.034 0.000 0.900 436 T HN 0.231 nan 8.240 nan 0.000 0.503 437 D N 0.956 121.507 120.400 0.252 0.000 2.218 437 D HA -0.038 4.602 4.640 -0.001 0.000 0.204 437 D C 1.931 178.414 176.300 0.305 0.000 0.976 437 D CA 0.649 54.843 54.000 0.324 0.000 0.853 437 D CB -0.093 40.845 40.800 0.230 0.000 0.939 437 D HN 0.289 nan 8.370 nan 0.000 0.481 438 L N 0.570 121.959 121.223 0.276 0.000 2.042 438 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 438 L C 2.058 179.045 176.870 0.195 0.000 1.076 438 L CA 1.324 56.313 54.840 0.248 0.000 0.749 438 L CB -0.871 41.373 42.059 0.308 0.000 0.893 438 L HN -0.062 nan 8.230 nan 0.000 0.432 439 F N -0.731 119.249 119.950 0.049 0.000 2.069 439 F HA -0.313 4.214 4.527 -0.001 0.000 0.298 439 F C 2.107 177.770 175.800 -0.229 0.000 1.113 439 F CA 1.898 59.820 58.000 -0.130 0.000 1.214 439 F CB -0.638 38.179 39.000 -0.306 0.000 0.978 439 F HN 0.155 nan 8.300 nan 0.000 0.474 440 Y N 0.322 120.654 120.300 0.054 0.000 2.293 440 Y HA -0.163 4.387 4.550 -0.001 0.000 0.291 440 Y C 2.679 178.532 175.900 -0.078 0.000 1.137 440 Y CA 1.769 59.839 58.100 -0.050 0.000 1.202 440 Y CB -1.343 37.169 38.460 0.088 0.000 0.990 440 Y HN 0.030 nan 8.280 nan 0.000 0.537 441 T N -0.090 114.536 114.554 0.120 0.000 2.821 441 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 441 T C 1.968 176.644 174.700 -0.040 0.000 1.046 441 T CA 1.438 63.584 62.100 0.076 0.000 1.139 441 T CB -0.264 68.670 68.868 0.110 0.000 0.871 441 T HN 0.285 nan 8.240 nan 0.000 0.454 442 M N 0.535 120.073 119.600 -0.103 0.000 2.077 442 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 442 M C 2.502 178.651 176.300 -0.251 0.000 1.070 442 M CA 1.438 56.648 55.300 -0.150 0.000 1.125 442 M CB -0.335 32.189 32.600 -0.128 0.000 1.339 442 M HN 0.038 nan 8.290 nan 0.000 0.409 443 K N 0.526 120.680 120.400 -0.410 0.000 2.015 443 K HA -0.230 4.090 4.320 -0.001 0.000 0.220 443 K C 1.987 178.465 176.600 -0.203 0.000 1.055 443 K CA 2.145 58.213 56.287 -0.365 0.000 0.951 443 K CB -0.515 31.718 32.500 -0.444 0.000 0.725 443 K HN 0.357 nan 8.250 nan 0.000 0.449 444 A N 0.801 123.536 122.820 -0.142 0.000 1.972 444 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 444 A C 2.308 179.699 177.584 -0.322 0.000 1.169 444 A CA 1.986 53.947 52.037 -0.125 0.000 0.635 444 A CB -0.474 18.518 19.000 -0.014 0.000 0.810 444 A HN 0.430 nan 8.150 nan 0.000 0.446 445 A N -0.810 121.738 122.820 -0.453 0.000 1.873 445 A HA 0.032 4.351 4.320 -0.001 0.000 0.215 445 A C 1.843 179.189 177.584 -0.396 0.000 1.186 445 A CA 1.571 53.156 52.037 -0.754 0.000 0.616 445 A CB -0.476 18.271 19.000 -0.422 0.000 0.823 445 A HN 0.421 nan 8.150 nan 0.000 0.442 446 L N -0.575 120.504 121.223 -0.241 0.000 2.610 446 L HA 0.195 4.535 4.340 -0.001 0.000 0.232 446 L C 1.764 178.562 176.870 -0.119 0.000 1.149 446 L CA 1.116 55.867 54.840 -0.147 0.000 0.872 446 L CB -0.834 41.156 42.059 -0.115 0.000 0.992 446 L HN 0.687 nan 8.230 nan 0.000 0.447 447 G N -0.972 107.748 108.800 -0.134 0.000 2.166 447 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 447 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 447 G C 0.334 175.197 174.900 -0.061 0.000 0.986 447 G CA 0.337 45.388 45.100 -0.082 0.000 0.683 447 G HN 0.207 nan 8.290 nan 0.000 0.527 448 L N -0.363 120.810 121.223 -0.082 0.000 2.483 448 L HA 0.525 4.865 4.340 -0.001 0.000 0.276 448 L C 1.120 177.967 176.870 -0.037 0.000 1.213 448 L CA 0.499 55.299 54.840 -0.066 0.000 0.843 448 L CB 0.203 42.195 42.059 -0.111 0.000 1.107 448 L HN 0.508 nan 8.230 nan 0.000 0.487 449 K N 0.000 120.393 120.400 -0.011 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.296 56.287 0.015 0.000 0.838 449 K CB 0.000 32.523 32.500 0.038 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543