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 2pva_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSLSIRTTDD KSLFARTMDF TMEPDSKVII VPRNYGIRLL EKENVVINNS DATA SEQUENCE YAFVGMGSTD ITSPVLYDGV NEKGLMGAML YYATFATYAD EPKKGTTGIN DATA SEQUENCE PVYVISQVLG NCVTVDDVIE KLTSYTLLNE ANIILGFAPP LHYTFTDASG DATA SEQUENCE ESIVIEPDKT GITIHRKTIG VMTNSPGYEW HQTNLRAYIG VTPNPPQDIM DATA SEQUENCE MGDLDLTPFG QGAGGLGLPG DFTPSARFLR VAYWKKYTEK AKNETEGVTN DATA SEQUENCE LFHILSSVNI PKGVVLTNEG KTDYTIYTSA MCAQSKNYYF KLYDNSRISA DATA SEQUENCE VSLMAENLNS QDLITFEWDR KQDIKQLNQV N 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 S N 1.459 117.128 115.700 -0.053 0.000 2.570 3 S HA 0.934 5.404 4.470 0.000 0.000 0.270 3 S C -1.279 173.271 174.600 -0.083 0.000 1.149 3 S CA -0.983 57.150 58.200 -0.113 0.000 0.837 3 S CB 1.530 64.745 63.200 0.026 0.000 1.124 3 S HN 1.540 nan 8.310 nan 0.000 0.465 4 L N -1.044 120.101 121.223 -0.129 0.000 2.671 4 L HA 0.959 5.299 4.340 0.000 0.000 0.259 4 L C -1.059 175.847 176.870 0.060 0.000 1.021 4 L CA -0.893 53.934 54.840 -0.022 0.000 0.871 4 L CB 1.640 43.660 42.059 -0.066 0.000 1.472 4 L HN 0.977 nan 8.230 nan 0.000 0.410 5 S N 1.131 116.909 115.700 0.131 0.000 2.526 5 S HA 0.850 5.320 4.470 0.000 0.000 0.293 5 S C -0.884 173.753 174.600 0.062 0.000 1.092 5 S CA -0.682 57.623 58.200 0.175 0.000 0.980 5 S CB 2.102 65.441 63.200 0.233 0.000 1.048 5 S HN 0.663 nan 8.310 nan 0.000 0.483 6 I N 1.129 121.725 120.570 0.044 0.000 2.934 6 I HA 0.579 4.749 4.170 0.000 0.000 0.306 6 I C -0.637 175.487 176.117 0.012 0.000 1.110 6 I CA -0.796 60.509 61.300 0.009 0.000 1.019 6 I CB 2.636 40.627 38.000 -0.015 0.000 1.227 6 I HN 0.870 nan 8.210 nan 0.000 0.434 7 R N 2.096 122.597 120.500 0.001 0.000 2.534 7 R HA 0.507 4.847 4.340 0.000 0.000 0.301 7 R C -0.412 175.884 176.300 -0.008 0.000 0.961 7 R CA -0.332 55.769 56.100 0.001 0.000 0.871 7 R CB 1.418 31.720 30.300 0.003 0.000 1.170 7 R HN 0.805 nan 8.270 nan 0.000 0.446 8 T N -0.184 114.364 114.554 -0.010 0.000 2.824 8 T HA 0.163 4.513 4.350 0.000 0.000 0.277 8 T C 0.877 175.571 174.700 -0.010 0.000 0.975 8 T CA -0.443 61.647 62.100 -0.016 0.000 0.966 8 T CB 1.275 70.130 68.868 -0.022 0.000 1.054 8 T HN 0.492 nan 8.240 nan 0.000 0.533 9 T N 0.215 114.761 114.554 -0.012 0.000 2.962 9 T HA -0.047 4.303 4.350 0.000 0.000 0.270 9 T C 1.353 176.049 174.700 -0.006 0.000 1.088 9 T CA 0.997 63.092 62.100 -0.008 0.000 1.127 9 T CB -0.479 68.383 68.868 -0.009 0.000 0.883 9 T HN 0.673 nan 8.240 nan 0.000 0.493 10 D N 0.955 121.350 120.400 -0.007 0.000 2.348 10 D HA -0.049 4.591 4.640 0.000 0.000 0.216 10 D C 0.308 176.608 176.300 -0.001 0.000 0.970 10 D CA 0.326 54.323 54.000 -0.005 0.000 0.889 10 D CB -0.063 40.733 40.800 -0.007 0.000 0.912 10 D HN 0.249 nan 8.370 nan 0.000 0.524 11 D N -0.337 120.062 120.400 -0.001 0.000 2.947 11 D HA -0.172 4.468 4.640 0.000 0.000 0.224 11 D C -0.226 176.077 176.300 0.006 0.000 1.132 11 D CA 0.580 54.581 54.000 0.002 0.000 0.801 11 D CB -1.236 39.566 40.800 0.003 0.000 1.097 11 D HN 0.325 nan 8.370 nan 0.000 0.431 12 K N 0.101 120.504 120.400 0.005 0.000 2.164 12 K HA 0.504 4.824 4.320 0.000 0.000 0.258 12 K C -0.262 176.347 176.600 0.015 0.000 0.951 12 K CA -0.323 55.971 56.287 0.011 0.000 0.844 12 K CB 1.663 34.169 32.500 0.009 0.000 1.099 12 K HN -0.168 nan 8.250 nan 0.000 0.435 13 S N 2.681 118.398 115.700 0.028 0.000 2.429 13 S HA 0.492 4.962 4.470 0.000 0.000 0.302 13 S C -1.045 173.593 174.600 0.063 0.000 1.115 13 S CA -0.653 57.572 58.200 0.042 0.000 1.095 13 S CB 0.211 63.438 63.200 0.045 0.000 0.987 13 S HN 0.291 nan 8.310 nan 0.000 0.474 14 L N 3.711 124.973 121.223 0.064 0.000 2.354 14 L HA 0.707 5.047 4.340 0.000 0.000 0.269 14 L C -0.815 176.146 176.870 0.152 0.000 1.005 14 L CA -0.542 54.345 54.840 0.078 0.000 0.819 14 L CB 1.558 43.611 42.059 -0.009 0.000 1.311 14 L HN 0.624 nan 8.230 nan 0.000 0.423 15 F N 2.036 121.995 119.950 0.015 0.000 2.556 15 F HA 0.884 5.411 4.527 0.000 0.000 0.314 15 F C -0.855 174.971 175.800 0.043 0.000 1.106 15 F CA -0.607 57.408 58.000 0.025 0.000 0.911 15 F CB 1.708 40.731 39.000 0.040 0.000 1.190 15 F HN 0.528 nan 8.300 nan 0.000 0.448 16 A N 5.013 127.272 122.820 -0.935 0.000 2.515 16 A HA 0.931 5.251 4.320 0.000 0.000 0.298 16 A C -1.521 175.608 177.584 -0.758 0.000 1.059 16 A CA -0.919 50.756 52.037 -0.603 0.000 0.698 16 A CB 1.837 20.732 19.000 -0.175 0.000 1.289 16 A HN 0.973 nan 8.150 nan 0.000 0.404 17 R N -0.603 119.686 120.500 -0.351 0.000 2.707 17 R HA 0.757 5.097 4.340 0.000 0.000 0.272 17 R C -0.746 175.485 176.300 -0.113 0.000 1.011 17 R CA 0.007 55.979 56.100 -0.213 0.000 0.893 17 R CB 0.740 30.969 30.300 -0.118 0.000 1.233 17 R HN 0.759 nan 8.270 nan 0.000 0.464 18 T N -0.107 114.368 114.554 -0.132 0.000 2.867 18 T HA 0.495 4.845 4.350 0.000 0.000 0.282 18 T C 0.105 174.645 174.700 -0.266 0.000 1.000 18 T CA -0.893 61.095 62.100 -0.187 0.000 1.042 18 T CB 1.032 69.824 68.868 -0.126 0.000 0.973 18 T HN 0.463 nan 8.240 nan 0.000 0.465 19 M N 3.433 122.751 119.600 -0.469 0.000 2.047 19 M HA 0.301 4.781 4.480 0.000 0.000 0.342 19 M C -1.334 174.769 176.300 -0.329 0.000 1.058 19 M CA -0.513 54.484 55.300 -0.505 0.000 0.991 19 M CB 0.708 32.698 32.600 -1.015 0.000 1.474 19 M HN 0.704 nan 8.290 nan 0.000 0.419 20 D N 4.364 124.638 120.400 -0.210 0.000 2.233 20 D HA 0.591 5.231 4.640 0.000 0.000 0.240 20 D C -1.016 175.239 176.300 -0.075 0.000 1.074 20 D CA 0.233 54.131 54.000 -0.170 0.000 0.838 20 D CB 1.669 42.408 40.800 -0.101 0.000 1.124 20 D HN 0.377 nan 8.370 nan 0.000 0.475 21 F N -0.269 119.437 119.950 -0.408 0.000 2.877 21 F HA 0.210 4.737 4.527 0.000 0.000 0.319 21 F C 0.611 176.215 175.800 -0.326 0.000 1.174 21 F CA -0.784 57.002 58.000 -0.356 0.000 0.903 21 F CB 1.190 39.998 39.000 -0.321 0.000 1.357 21 F HN 0.148 nan 8.300 nan 0.000 0.472 22 T N 0.088 114.130 114.554 -0.853 0.000 3.069 22 T HA 0.358 4.708 4.350 0.000 0.000 0.252 22 T C 0.091 174.605 174.700 -0.309 0.000 1.053 22 T CA 0.054 61.851 62.100 -0.504 0.000 0.964 22 T CB 0.074 68.627 68.868 -0.524 0.000 1.005 22 T HN 0.539 nan 8.240 nan 0.000 0.532 23 M N 0.806 120.257 119.600 -0.249 0.000 2.534 23 M HA 0.439 4.919 4.480 0.000 0.000 0.280 23 M C -2.416 173.985 176.300 0.167 0.000 1.217 23 M CA -0.261 55.046 55.300 0.012 0.000 0.893 23 M CB 2.468 35.057 32.600 -0.020 0.000 1.730 23 M HN -0.081 nan 8.290 nan 0.000 0.483 24 E N 4.192 124.489 120.200 0.162 0.000 2.063 24 E HA 0.463 4.813 4.350 0.000 0.000 0.265 24 E C -2.295 174.373 176.600 0.113 0.000 0.919 24 E CA -1.603 54.905 56.400 0.179 0.000 0.756 24 E CB 1.265 31.107 29.700 0.236 0.000 1.120 24 E HN 0.449 nan 8.360 nan 0.000 0.414 25 P HA 0.048 nan 4.420 nan 0.000 0.274 25 P C -0.474 176.801 177.300 -0.041 0.000 1.231 25 P CA -0.504 62.623 63.100 0.044 0.000 0.790 25 P CB 0.620 32.359 31.700 0.065 0.000 0.951 26 D N 0.768 121.125 120.400 -0.072 0.000 2.363 26 D HA 0.143 4.783 4.640 0.000 0.000 0.263 26 D C -0.753 175.398 176.300 -0.249 0.000 1.258 26 D CA 0.456 54.352 54.000 -0.174 0.000 0.907 26 D CB -0.093 40.634 40.800 -0.121 0.000 1.107 26 D HN 0.107 nan 8.370 nan 0.000 0.495 27 S N 3.661 119.051 115.700 -0.516 0.000 2.536 27 S HA 0.710 5.180 4.470 0.000 0.000 0.298 27 S C -0.538 173.539 174.600 -0.872 0.000 1.083 27 S CA -1.033 56.828 58.200 -0.565 0.000 0.995 27 S CB 1.845 64.807 63.200 -0.397 0.000 1.058 27 S HN 0.595 nan 8.310 nan 0.000 0.488 28 K N -0.510 119.571 120.400 -0.533 0.000 2.533 28 K HA 0.568 4.888 4.320 0.000 0.000 0.284 28 K C -1.255 175.203 176.600 -0.237 0.000 1.025 28 K CA -0.856 55.200 56.287 -0.385 0.000 0.900 28 K CB 1.013 33.362 32.500 -0.252 0.000 1.519 28 K HN 0.453 nan 8.250 nan 0.000 0.432 29 V N 1.421 121.272 119.914 -0.105 0.000 2.406 29 V HA 0.494 4.614 4.120 0.000 0.000 0.272 29 V C -0.603 175.449 176.094 -0.071 0.000 1.043 29 V CA -0.528 61.673 62.300 -0.166 0.000 0.915 29 V CB -0.124 31.580 31.823 -0.198 0.000 0.988 29 V HN 0.633 nan 8.190 nan 0.000 0.466 30 I N 7.162 127.619 120.570 -0.189 0.000 2.404 30 I HA 0.479 4.649 4.170 0.000 0.000 0.293 30 I C -0.224 175.772 176.117 -0.201 0.000 0.992 30 I CA -0.499 60.688 61.300 -0.190 0.000 1.149 30 I CB 1.919 39.773 38.000 -0.243 0.000 1.315 30 I HN 0.484 nan 8.210 nan 0.000 0.446 31 I N 6.942 127.398 120.570 -0.190 0.000 2.330 31 I HA 0.247 4.417 4.170 0.000 0.000 0.286 31 I C -0.268 175.616 176.117 -0.389 0.000 1.025 31 I CA -0.708 60.459 61.300 -0.222 0.000 1.197 31 I CB 1.607 39.558 38.000 -0.081 0.000 1.358 31 I HN 0.302 nan 8.210 nan 0.000 0.467 32 V N 9.112 128.646 119.914 -0.632 0.000 2.407 32 V HA 0.598 4.718 4.120 0.000 0.000 0.278 32 V C -2.345 173.411 176.094 -0.564 0.000 1.037 32 V CA -1.754 60.085 62.300 -0.769 0.000 0.900 32 V CB 1.447 32.684 31.823 -0.977 0.000 0.983 32 V HN 0.458 nan 8.190 nan 0.000 0.459 33 P HA 0.377 nan 4.420 nan 0.000 0.278 33 P C -0.706 176.583 177.300 -0.019 0.000 1.266 33 P CA -0.687 62.338 63.100 -0.124 0.000 0.807 33 P CB 0.707 32.370 31.700 -0.062 0.000 1.094 34 R N 1.242 121.761 120.500 0.031 0.000 2.640 34 R HA 0.045 4.385 4.340 0.000 0.000 0.270 34 R C 0.465 176.800 176.300 0.058 0.000 1.024 34 R CA 0.257 56.392 56.100 0.059 0.000 1.085 34 R CB -0.633 29.698 30.300 0.052 0.000 0.963 34 R HN 0.517 nan 8.270 nan 0.000 0.426 35 N N 0.778 119.507 118.700 0.047 0.000 2.747 35 N HA -0.265 4.475 4.740 0.000 0.000 0.249 35 N C -0.160 175.369 175.510 0.033 0.000 1.107 35 N CA 1.067 54.129 53.050 0.020 0.000 0.707 35 N CB -1.316 37.169 38.487 -0.003 0.000 1.054 35 N HN 0.677 nan 8.380 nan 0.000 0.555 36 Y N 0.492 120.767 120.300 -0.043 0.000 2.301 36 Y HA 0.257 4.807 4.550 0.000 0.000 0.295 36 Y C 1.446 177.315 175.900 -0.052 0.000 1.119 36 Y CA 1.822 59.888 58.100 -0.057 0.000 1.162 36 Y CB 0.303 38.711 38.460 -0.086 0.000 1.046 36 Y HN 0.304 nan 8.280 nan 0.000 0.538 37 G N 1.895 110.713 108.800 0.029 0.000 3.439 37 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 37 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 37 G C -1.318 173.573 174.900 -0.015 0.000 1.075 37 G CA -0.322 44.742 45.100 -0.060 0.000 0.926 37 G HN 0.183 nan 8.290 nan 0.000 0.485 38 I N 3.094 123.651 120.570 -0.021 0.000 2.433 38 I HA 0.508 4.678 4.170 0.000 0.000 0.292 38 I C 0.955 176.933 176.117 -0.231 0.000 1.001 38 I CA -1.201 60.038 61.300 -0.101 0.000 1.119 38 I CB 1.637 39.604 38.000 -0.055 0.000 1.289 38 I HN 0.478 nan 8.210 nan 0.000 0.438 39 R N 3.933 124.197 120.500 -0.392 0.000 2.827 39 R HA 0.205 4.545 4.340 0.000 0.000 0.269 39 R C 0.855 176.891 176.300 -0.439 0.000 1.048 39 R CA -0.089 55.772 56.100 -0.398 0.000 1.173 39 R CB 0.878 30.907 30.300 -0.453 0.000 1.070 39 R HN 0.614 nan 8.270 nan 0.000 0.498 40 L N 0.646 121.753 121.223 -0.192 0.000 2.388 40 L HA 0.249 4.589 4.340 0.000 0.000 0.209 40 L C 0.364 177.284 176.870 0.084 0.000 1.061 40 L CA 0.578 55.364 54.840 -0.090 0.000 0.834 40 L CB 0.291 42.312 42.059 -0.064 0.000 1.029 40 L HN 0.261 nan 8.230 nan 0.000 0.473 41 L N -1.087 120.188 121.223 0.088 0.000 2.409 41 L HA 0.281 4.621 4.340 0.000 0.000 0.262 41 L C 0.652 177.621 176.870 0.165 0.000 0.992 41 L CA -0.584 54.340 54.840 0.140 0.000 0.817 41 L CB 2.314 44.411 42.059 0.064 0.000 1.350 41 L HN -0.185 nan 8.230 nan 0.000 0.411 42 E N 0.760 121.063 120.200 0.173 0.000 2.208 42 E HA -0.107 4.243 4.350 0.000 0.000 0.193 42 E C 1.280 177.923 176.600 0.072 0.000 0.988 42 E CA 1.063 57.546 56.400 0.139 0.000 0.828 42 E CB 0.304 30.062 29.700 0.097 0.000 0.763 42 E HN 0.389 nan 8.360 nan 0.000 0.478 43 K N 0.512 120.943 120.400 0.053 0.000 2.366 43 K HA -0.024 4.296 4.320 0.000 0.000 0.198 43 K C 0.476 177.093 176.600 0.028 0.000 1.044 43 K CA 0.310 56.618 56.287 0.035 0.000 0.973 43 K CB 0.196 32.714 32.500 0.030 0.000 0.767 43 K HN -0.109 nan 8.250 nan 0.000 0.475 44 E N 0.324 120.541 120.200 0.028 0.000 2.156 44 E HA 0.159 4.509 4.350 0.000 0.000 0.279 44 E C -1.038 175.563 176.600 0.003 0.000 0.965 44 E CA -0.235 56.174 56.400 0.014 0.000 0.789 44 E CB 0.834 30.542 29.700 0.014 0.000 1.098 44 E HN 0.003 nan 8.360 nan 0.000 0.397 45 N N 2.508 121.205 118.700 -0.004 0.000 3.111 45 N HA 0.150 4.890 4.740 0.000 0.000 0.302 45 N C -1.434 174.060 175.510 -0.026 0.000 1.317 45 N CA 0.025 53.065 53.050 -0.016 0.000 1.151 45 N CB 0.333 38.811 38.487 -0.015 0.000 1.456 45 N HN 0.053 nan 8.380 nan 0.000 0.547 46 V N 0.259 120.155 119.914 -0.031 0.000 2.588 46 V HA 0.506 4.626 4.120 0.000 0.000 0.304 46 V C -0.067 175.991 176.094 -0.060 0.000 1.042 46 V CA -1.132 61.145 62.300 -0.038 0.000 0.877 46 V CB 1.827 33.636 31.823 -0.023 0.000 0.996 46 V HN 0.052 nan 8.190 nan 0.000 0.425 47 V N 2.398 122.270 119.914 -0.070 0.000 2.715 47 V HA 0.750 4.870 4.120 0.000 0.000 0.310 47 V C -0.709 175.345 176.094 -0.066 0.000 1.054 47 V CA -0.826 61.420 62.300 -0.089 0.000 0.928 47 V CB 1.854 33.610 31.823 -0.111 0.000 1.007 47 V HN 0.574 nan 8.190 nan 0.000 0.437 48 I N 3.426 123.959 120.570 -0.062 0.000 2.315 48 I HA 0.388 4.558 4.170 0.000 0.000 0.291 48 I C 0.374 176.470 176.117 -0.035 0.000 1.006 48 I CA -0.359 60.919 61.300 -0.037 0.000 1.265 48 I CB 0.496 38.486 38.000 -0.016 0.000 1.387 48 I HN 0.777 nan 8.210 nan 0.000 0.475 49 N N 5.770 124.447 118.700 -0.037 0.000 2.468 49 N HA 0.077 4.817 4.740 0.000 0.000 0.265 49 N C -0.382 175.114 175.510 -0.023 0.000 1.199 49 N CA -0.016 53.014 53.050 -0.033 0.000 0.928 49 N CB 0.374 38.834 38.487 -0.045 0.000 1.059 49 N HN 0.564 nan 8.380 nan 0.000 0.467 50 N N 1.117 119.824 118.700 0.012 0.000 2.456 50 N HA 0.143 4.883 4.740 0.000 0.000 0.288 50 N C -0.194 175.288 175.510 -0.048 0.000 1.059 50 N CA -0.468 52.593 53.050 0.019 0.000 0.946 50 N CB 1.555 40.136 38.487 0.157 0.000 1.150 50 N HN 0.322 nan 8.380 nan 0.000 0.479 51 S N 1.015 116.589 115.700 -0.209 0.000 2.395 51 S HA -0.006 4.465 4.470 0.000 0.000 0.225 51 S C -0.049 174.371 174.600 -0.299 0.000 1.027 51 S CA 0.789 58.755 58.200 -0.390 0.000 0.965 51 S CB -0.374 62.318 63.200 -0.848 0.000 0.812 51 S HN 0.627 nan 8.310 nan 0.000 0.482 52 Y N 0.868 121.237 120.300 0.116 0.000 2.457 52 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 52 Y C 0.320 176.359 175.900 0.233 0.000 1.119 52 Y CA -2.111 56.074 58.100 0.143 0.000 1.143 52 Y CB 0.499 39.034 38.460 0.125 0.000 1.230 52 Y HN 0.068 nan 8.280 nan 0.000 0.469 53 A N 2.584 125.606 122.820 0.336 0.000 2.293 53 A HA 0.829 5.149 4.320 0.000 0.000 0.302 53 A C -1.121 176.640 177.584 0.295 0.000 1.119 53 A CA -0.312 51.822 52.037 0.163 0.000 0.823 53 A CB -0.144 18.891 19.000 0.059 0.000 1.097 53 A HN 0.674 nan 8.150 nan 0.000 0.491 54 F N -0.679 119.292 119.950 0.035 0.000 2.654 54 F HA 0.678 5.205 4.527 0.000 0.000 0.308 54 F C -0.875 174.913 175.800 -0.021 0.000 1.108 54 F CA -1.305 56.710 58.000 0.025 0.000 0.957 54 F CB 1.142 40.169 39.000 0.046 0.000 1.309 54 F HN 0.399 nan 8.300 nan 0.000 0.446 55 V N 0.454 120.445 119.914 0.129 0.000 2.715 55 V HA 1.068 5.188 4.120 0.000 0.000 0.310 55 V C 0.021 176.050 176.094 -0.107 0.000 1.054 55 V CA -0.197 62.081 62.300 -0.036 0.000 0.928 55 V CB 0.759 32.550 31.823 -0.054 0.000 1.007 55 V HN 1.497 nan 8.190 nan 0.000 0.437 56 G N 2.050 110.618 108.800 -0.386 0.000 2.340 56 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 56 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 56 G C -1.718 172.820 174.900 -0.604 0.000 1.291 56 G CA -0.986 43.740 45.100 -0.624 0.000 0.841 56 G HN 0.669 nan 8.290 nan 0.000 0.500 57 M N 0.889 120.253 119.600 -0.392 0.000 2.188 57 M HA 0.698 5.178 4.480 0.000 0.000 0.357 57 M C 0.494 176.477 176.300 -0.528 0.000 1.204 57 M CA 0.635 55.743 55.300 -0.318 0.000 1.095 57 M CB 0.875 33.404 32.600 -0.119 0.000 1.604 57 M HN 1.287 nan 8.290 nan 0.000 0.464 58 G N 1.194 109.583 108.800 -0.685 0.000 2.650 58 G HA2 0.586 4.546 3.960 0.000 0.000 0.310 58 G HA3 0.586 4.546 3.960 0.000 0.000 0.310 58 G C -1.899 172.620 174.900 -0.636 0.000 1.270 58 G CA -0.454 43.990 45.100 -1.094 0.000 0.810 58 G HN 0.720 nan 8.290 nan 0.000 0.493 59 S N -1.562 113.901 115.700 -0.396 0.000 2.568 59 S HA 0.643 5.113 4.470 0.000 0.000 0.293 59 S C 0.470 175.004 174.600 -0.111 0.000 1.089 59 S CA 0.499 58.602 58.200 -0.161 0.000 0.945 59 S CB 1.709 64.903 63.200 -0.009 0.000 1.077 59 S HN 1.438 nan 8.310 nan 0.000 0.485 60 T N -0.062 114.438 114.554 -0.091 0.000 3.228 60 T HA 0.326 4.676 4.350 0.000 0.000 0.278 60 T C -0.079 174.607 174.700 -0.023 0.000 1.014 60 T CA -0.363 61.703 62.100 -0.056 0.000 0.904 60 T CB -0.055 68.764 68.868 -0.081 0.000 1.110 60 T HN 0.461 nan 8.240 nan 0.000 0.541 61 D N 1.920 122.310 120.400 -0.017 0.000 2.317 61 D HA 0.187 4.827 4.640 0.000 0.000 0.211 61 D C 1.140 177.449 176.300 0.014 0.000 0.966 61 D CA 0.374 54.370 54.000 -0.006 0.000 0.876 61 D CB 0.245 41.040 40.800 -0.009 0.000 0.927 61 D HN 0.737 nan 8.370 nan 0.000 0.519 62 I N -3.632 116.960 120.570 0.038 0.000 3.449 62 I HA 0.295 4.465 4.170 0.000 0.000 0.294 62 I C 1.343 177.521 176.117 0.101 0.000 1.163 62 I CA -0.797 60.543 61.300 0.067 0.000 1.010 62 I CB 0.882 38.920 38.000 0.063 0.000 1.307 62 I HN -0.414 nan 8.210 nan 0.000 0.518 63 T N 0.623 115.252 114.554 0.125 0.000 2.665 63 T HA -0.079 4.271 4.350 0.000 0.000 0.268 63 T C 0.825 175.581 174.700 0.093 0.000 1.035 63 T CA 1.626 63.781 62.100 0.092 0.000 1.151 63 T CB -0.410 68.499 68.868 0.068 0.000 0.862 63 T HN 0.658 nan 8.240 nan 0.000 0.438 64 S N 1.193 116.974 115.700 0.135 0.000 2.607 64 S HA 0.500 4.970 4.470 0.000 0.000 0.303 64 S C -2.801 171.912 174.600 0.188 0.000 1.086 64 S CA -1.514 56.741 58.200 0.093 0.000 0.995 64 S CB 1.643 64.758 63.200 -0.142 0.000 1.084 64 S HN 0.053 nan 8.310 nan 0.000 0.507 65 P HA 0.087 nan 4.420 nan 0.000 0.264 65 P C -0.609 176.786 177.300 0.159 0.000 1.193 65 P CA -0.160 62.977 63.100 0.062 0.000 0.763 65 P CB 0.141 31.810 31.700 -0.051 0.000 0.810 66 V N 4.469 124.439 119.914 0.093 0.000 2.370 66 V HA 0.464 4.584 4.120 0.000 0.000 0.283 66 V C -0.769 175.292 176.094 -0.056 0.000 1.023 66 V CA -0.763 61.605 62.300 0.113 0.000 0.857 66 V CB 0.694 32.561 31.823 0.073 0.000 0.985 66 V HN 0.180 nan 8.190 nan 0.000 0.443 67 L N 6.280 127.518 121.223 0.024 0.000 2.307 67 L HA 0.526 4.866 4.340 0.000 0.000 0.282 67 L C 0.383 177.305 176.870 0.087 0.000 1.051 67 L CA -0.133 54.671 54.840 -0.060 0.000 0.804 67 L CB 1.668 43.785 42.059 0.098 0.000 1.197 67 L HN 0.762 nan 8.230 nan 0.000 0.431 68 Y N -0.315 120.071 120.300 0.142 0.000 2.448 68 Y HA 0.173 4.723 4.550 0.000 0.000 0.289 68 Y C 0.324 176.346 175.900 0.203 0.000 1.114 68 Y CA -0.801 57.402 58.100 0.171 0.000 1.235 68 Y CB -0.440 38.155 38.460 0.225 0.000 1.045 68 Y HN 0.679 nan 8.280 nan 0.000 0.554 69 D N -2.732 117.884 120.400 0.360 0.000 2.692 69 D HA 0.605 5.245 4.640 0.000 0.000 0.290 69 D C -0.225 176.260 176.300 0.309 0.000 1.281 69 D CA -0.429 53.784 54.000 0.355 0.000 0.804 69 D CB 1.540 42.645 40.800 0.508 0.000 1.331 69 D HN 0.202 nan 8.370 nan 0.000 0.432 70 G N -1.597 107.411 108.800 0.348 0.000 2.321 70 G HA2 0.524 4.484 3.960 0.000 0.000 0.298 70 G HA3 0.524 4.484 3.960 0.000 0.000 0.298 70 G C -1.831 173.240 174.900 0.285 0.000 1.385 70 G CA -0.380 44.911 45.100 0.317 0.000 0.856 70 G HN 1.132 nan 8.290 nan 0.000 0.584 71 V N -0.281 119.800 119.914 0.277 0.000 2.656 71 V HA 0.719 4.839 4.120 0.000 0.000 0.307 71 V C 0.240 176.458 176.094 0.207 0.000 1.051 71 V CA -0.770 61.660 62.300 0.218 0.000 0.893 71 V CB 1.248 33.199 31.823 0.213 0.000 0.999 71 V HN 1.152 nan 8.190 nan 0.000 0.426 72 N N 1.694 120.482 118.700 0.146 0.000 2.530 72 N HA 0.333 5.073 4.740 0.000 0.000 0.283 72 N C 0.618 176.178 175.510 0.085 0.000 1.238 72 N CA -0.387 52.763 53.050 0.166 0.000 0.971 72 N CB 1.521 40.075 38.487 0.112 0.000 1.195 72 N HN 0.823 nan 8.380 nan 0.000 0.583 73 E N -0.628 119.615 120.200 0.072 0.000 2.478 73 E HA -0.085 4.265 4.350 0.000 0.000 0.198 73 E C 0.337 176.893 176.600 -0.074 0.000 1.046 73 E CA 0.630 57.043 56.400 0.021 0.000 0.870 73 E CB 0.014 29.752 29.700 0.062 0.000 0.818 73 E HN 0.413 nan 8.360 nan 0.000 0.527 74 K N -0.040 120.254 120.400 -0.176 0.000 2.358 74 K HA 0.188 4.508 4.320 0.000 0.000 0.197 74 K C 1.131 177.664 176.600 -0.110 0.000 1.025 74 K CA 0.525 56.683 56.287 -0.214 0.000 1.104 74 K CB 1.110 33.355 32.500 -0.425 0.000 0.855 74 K HN 0.312 nan 8.250 nan 0.000 0.531 75 G N 1.353 110.123 108.800 -0.050 0.000 2.175 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 75 G C -0.101 174.802 174.900 0.004 0.000 0.982 75 G CA -0.171 44.925 45.100 -0.006 0.000 0.641 75 G HN 0.276 nan 8.290 nan 0.000 0.527 76 L N 1.088 122.303 121.223 -0.013 0.000 2.367 76 L HA 0.680 5.020 4.340 0.000 0.000 0.275 76 L C 0.615 177.522 176.870 0.061 0.000 1.129 76 L CA 0.084 54.931 54.840 0.012 0.000 0.839 76 L CB 0.695 42.745 42.059 -0.015 0.000 1.133 76 L HN 0.291 nan 8.230 nan 0.000 0.453 77 M N 3.881 123.517 119.600 0.059 0.000 2.535 77 M HA 0.664 5.144 4.480 0.000 0.000 0.314 77 M C -0.091 176.142 176.300 -0.112 0.000 1.153 77 M CA -0.542 54.776 55.300 0.029 0.000 0.924 77 M CB 2.278 34.896 32.600 0.029 0.000 1.710 77 M HN 0.650 nan 8.290 nan 0.000 0.451 78 G N 0.753 109.439 108.800 -0.190 0.000 2.576 78 G HA2 0.864 4.824 3.960 0.000 0.000 0.290 78 G HA3 0.864 4.824 3.960 0.000 0.000 0.290 78 G C -2.429 172.302 174.900 -0.282 0.000 1.442 78 G CA -0.486 44.287 45.100 -0.545 0.000 0.792 78 G HN 0.948 nan 8.290 nan 0.000 0.491 79 A N -0.168 122.446 122.820 -0.343 0.000 2.612 79 A HA 0.823 5.143 4.320 0.000 0.000 0.293 79 A C -0.581 176.995 177.584 -0.014 0.000 1.075 79 A CA -0.456 51.597 52.037 0.026 0.000 0.680 79 A CB 1.552 20.732 19.000 0.300 0.000 1.279 79 A HN 1.739 nan 8.150 nan 0.000 0.411 80 M N 0.961 120.628 119.600 0.111 0.000 2.227 80 M HA 0.834 5.314 4.480 0.000 0.000 0.335 80 M C -1.798 174.521 176.300 0.032 0.000 1.053 80 M CA -0.461 54.868 55.300 0.048 0.000 0.973 80 M CB 0.917 33.620 32.600 0.171 0.000 1.623 80 M HN 0.366 nan 8.290 nan 0.000 0.434 81 L N 2.705 123.933 121.223 0.008 0.000 2.319 81 L HA 0.583 4.923 4.340 0.000 0.000 0.267 81 L C -0.652 176.374 176.870 0.260 0.000 1.011 81 L CA -0.513 54.420 54.840 0.155 0.000 0.818 81 L CB 1.394 43.571 42.059 0.195 0.000 1.316 81 L HN 0.551 nan 8.230 nan 0.000 0.432 82 Y N 0.813 121.179 120.300 0.110 0.000 2.457 82 Y HA 0.060 4.610 4.550 0.000 0.000 0.341 82 Y C -0.376 175.601 175.900 0.128 0.000 1.240 82 Y CA 0.742 58.912 58.100 0.117 0.000 1.437 82 Y CB 0.383 38.907 38.460 0.107 0.000 1.328 82 Y HN 0.430 nan 8.280 nan 0.000 0.588 83 Y N 3.216 123.382 120.300 -0.224 0.000 2.558 83 Y HA 0.556 5.106 4.550 0.000 0.000 0.316 83 Y C -0.228 175.602 175.900 -0.117 0.000 0.967 83 Y CA -1.192 56.739 58.100 -0.281 0.000 1.126 83 Y CB -0.345 37.875 38.460 -0.401 0.000 1.155 83 Y HN 0.687 nan 8.280 nan 0.000 0.628 84 A N 1.214 124.032 122.820 -0.002 0.000 2.531 84 A HA 0.377 4.697 4.320 0.000 0.000 0.236 84 A C 1.442 178.973 177.584 -0.087 0.000 1.062 84 A CA 1.313 53.342 52.037 -0.012 0.000 0.760 84 A CB -0.303 18.786 19.000 0.147 0.000 0.995 84 A HN 1.524 nan 8.150 nan 0.000 0.501 85 T N -1.374 113.077 114.554 -0.171 0.000 7.578 85 T HA -0.292 4.058 4.350 0.000 0.000 0.299 85 T C 0.521 174.893 174.700 -0.545 0.000 2.097 85 T CA 2.495 64.408 62.100 -0.312 0.000 3.248 85 T CB -2.417 66.250 68.868 -0.335 0.000 2.014 85 T HN 0.950 nan 8.240 nan 0.000 1.198 86 F N 1.445 121.071 119.950 -0.540 0.000 2.619 86 F HA 0.724 5.251 4.527 0.000 0.000 0.281 86 F C 1.849 177.359 175.800 -0.483 0.000 1.065 86 F CA -0.080 57.527 58.000 -0.656 0.000 1.304 86 F CB -0.069 38.205 39.000 -1.210 0.000 1.059 86 F HN 0.489 nan 8.300 nan 0.000 0.648 87 A N 1.243 123.917 122.820 -0.244 0.000 2.548 87 A HA 0.359 4.679 4.320 0.000 0.000 0.247 87 A C 0.392 177.749 177.584 -0.378 0.000 1.067 87 A CA 0.887 52.863 52.037 -0.102 0.000 0.757 87 A CB -0.618 18.295 19.000 -0.146 0.000 0.996 87 A HN 0.242 nan 8.150 nan 0.000 0.504 88 T N 2.579 116.946 114.554 -0.312 0.000 2.840 88 T HA 0.648 4.998 4.350 0.000 0.000 0.287 88 T C -0.903 173.683 174.700 -0.189 0.000 0.991 88 T CA -0.511 61.417 62.100 -0.287 0.000 0.964 88 T CB 0.215 69.018 68.868 -0.109 0.000 0.954 88 T HN 0.418 nan 8.240 nan 0.000 0.438 89 Y N 2.037 122.387 120.300 0.083 0.000 2.631 89 Y HA 0.844 5.394 4.550 0.000 0.000 0.328 89 Y C 0.657 176.597 175.900 0.068 0.000 1.118 89 Y CA -1.429 56.723 58.100 0.086 0.000 1.206 89 Y CB 1.281 39.793 38.460 0.087 0.000 1.337 89 Y HN 0.973 nan 8.280 nan 0.000 0.515 90 A N -0.032 122.940 122.820 0.253 0.000 2.313 90 A HA 0.510 4.830 4.320 0.000 0.000 0.323 90 A C 0.152 177.809 177.584 0.122 0.000 1.133 90 A CA -0.523 51.604 52.037 0.150 0.000 0.847 90 A CB 0.656 19.728 19.000 0.120 0.000 1.308 90 A HN 0.787 nan 8.150 nan 0.000 0.475 91 D N -0.269 120.184 120.400 0.088 0.000 2.240 91 D HA 0.083 4.723 4.640 0.000 0.000 0.206 91 D C -0.075 176.262 176.300 0.060 0.000 0.963 91 D CA 1.178 55.221 54.000 0.071 0.000 0.863 91 D CB 0.508 41.343 40.800 0.057 0.000 0.973 91 D HN 0.652 nan 8.370 nan 0.000 0.501 92 E N 0.329 120.565 120.200 0.059 0.000 2.317 92 E HA 0.337 4.687 4.350 0.000 0.000 0.270 92 E C -2.529 174.107 176.600 0.059 0.000 0.885 92 E CA -1.992 54.440 56.400 0.052 0.000 0.760 92 E CB 2.831 32.557 29.700 0.043 0.000 1.227 92 E HN -0.154 nan 8.360 nan 0.000 0.434 93 P HA -0.017 nan 4.420 nan 0.000 0.272 93 P C -0.815 176.518 177.300 0.054 0.000 1.223 93 P CA -0.314 62.825 63.100 0.065 0.000 0.784 93 P CB 0.483 32.222 31.700 0.066 0.000 0.923 94 K N 3.034 123.468 120.400 0.056 0.000 2.295 94 K HA 0.043 4.363 4.320 0.000 0.000 0.270 94 K C 0.282 176.900 176.600 0.031 0.000 1.011 94 K CA -0.401 55.912 56.287 0.043 0.000 0.953 94 K CB 0.511 33.038 32.500 0.045 0.000 0.956 94 K HN 0.404 nan 8.250 nan 0.000 0.477 95 K N 2.432 122.846 120.400 0.023 0.000 2.511 95 K HA -0.026 4.294 4.320 0.000 0.000 0.280 95 K C 0.616 177.220 176.600 0.007 0.000 1.008 95 K CA 1.068 57.363 56.287 0.015 0.000 1.050 95 K CB -0.626 31.881 32.500 0.012 0.000 0.889 95 K HN 0.811 nan 8.250 nan 0.000 0.484 96 G N 1.769 110.570 108.800 0.001 0.000 2.148 96 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 96 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 96 G C 0.025 174.910 174.900 -0.024 0.000 0.981 96 G CA 0.687 45.779 45.100 -0.013 0.000 0.670 96 G HN 1.275 nan 8.290 nan 0.000 0.528 97 T N -2.108 112.442 114.554 -0.007 0.000 2.893 97 T HA 0.730 5.080 4.350 0.000 0.000 0.291 97 T C -0.097 174.624 174.700 0.035 0.000 1.028 97 T CA 0.265 62.361 62.100 -0.007 0.000 0.995 97 T CB 2.424 71.309 68.868 0.027 0.000 1.051 97 T HN 0.454 nan 8.240 nan 0.000 0.470 98 T N 1.515 116.111 114.554 0.070 0.000 2.922 98 T HA 0.646 4.996 4.350 0.000 0.000 0.285 98 T C 0.810 175.638 174.700 0.213 0.000 1.005 98 T CA -0.627 61.564 62.100 0.152 0.000 1.061 98 T CB 1.062 70.056 68.868 0.209 0.000 1.007 98 T HN 1.010 nan 8.240 nan 0.000 0.502 99 G N 0.645 109.526 108.800 0.135 0.000 2.395 99 G HA2 0.597 4.557 3.960 0.000 0.000 0.283 99 G HA3 0.597 4.557 3.960 0.000 0.000 0.283 99 G C -0.978 173.952 174.900 0.050 0.000 1.178 99 G CA -0.483 44.674 45.100 0.095 0.000 0.837 99 G HN 0.804 nan 8.290 nan 0.000 0.518 100 I N 1.236 121.797 120.570 -0.014 0.000 2.686 100 I HA 0.323 4.493 4.170 0.000 0.000 0.295 100 I C -0.793 175.273 176.117 -0.085 0.000 1.114 100 I CA -1.200 60.032 61.300 -0.112 0.000 1.038 100 I CB 2.210 39.998 38.000 -0.354 0.000 1.238 100 I HN 0.438 nan 8.210 nan 0.000 0.420 101 N N 7.414 126.095 118.700 -0.033 0.000 2.497 101 N HA 0.254 4.994 4.740 0.000 0.000 0.271 101 N C -2.098 173.322 175.510 -0.150 0.000 1.142 101 N CA -1.550 51.440 53.050 -0.100 0.000 0.965 101 N CB 1.899 40.333 38.487 -0.089 0.000 1.077 101 N HN 0.349 nan 8.380 nan 0.000 0.462 102 P HA -0.119 nan 4.420 nan 0.000 0.220 102 P C 1.207 178.519 177.300 0.020 0.000 1.144 102 P CA 0.676 63.699 63.100 -0.129 0.000 0.800 102 P CB 0.457 31.952 31.700 -0.341 0.000 0.772 103 V N -2.311 117.534 119.914 -0.115 0.000 3.129 103 V HA -0.116 4.004 4.120 0.000 0.000 0.259 103 V C 1.238 177.259 176.094 -0.121 0.000 1.116 103 V CA 1.308 63.527 62.300 -0.134 0.000 1.127 103 V CB -0.929 30.722 31.823 -0.286 0.000 0.742 103 V HN 0.070 nan 8.190 nan 0.000 0.474 104 Y N -1.568 118.724 120.300 -0.012 0.000 2.457 104 Y HA 0.189 4.739 4.550 0.000 0.000 0.263 104 Y C 1.982 177.830 175.900 -0.086 0.000 1.164 104 Y CA -0.422 57.654 58.100 -0.039 0.000 1.274 104 Y CB -0.382 38.035 38.460 -0.072 0.000 1.097 104 Y HN 0.021 nan 8.280 nan 0.000 0.523 105 V N -0.015 119.906 119.914 0.011 0.000 2.233 105 V HA -0.322 3.798 4.120 0.000 0.000 0.247 105 V C 2.215 178.285 176.094 -0.041 0.000 1.050 105 V CA 1.638 63.846 62.300 -0.153 0.000 1.010 105 V CB -0.502 31.001 31.823 -0.534 0.000 0.637 105 V HN 0.241 nan 8.190 nan 0.000 0.444 106 I N 0.212 120.825 120.570 0.070 0.000 2.163 106 I HA -0.198 3.972 4.170 0.000 0.000 0.243 106 I C 2.624 178.723 176.117 -0.030 0.000 1.085 106 I CA 1.681 63.044 61.300 0.106 0.000 1.347 106 I CB -1.662 36.421 38.000 0.138 0.000 1.044 106 I HN 0.279 nan 8.210 nan 0.000 0.408 107 S N 0.449 116.158 115.700 0.015 0.000 2.353 107 S HA -0.213 4.257 4.470 0.000 0.000 0.222 107 S C 1.915 176.424 174.600 -0.152 0.000 1.035 107 S CA 1.199 59.386 58.200 -0.023 0.000 1.025 107 S CB -0.219 63.104 63.200 0.204 0.000 0.902 107 S HN 0.463 nan 8.310 nan 0.000 0.440 108 Q N 0.594 120.349 119.800 -0.075 0.000 2.050 108 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 108 Q C 2.513 178.436 176.000 -0.128 0.000 0.980 108 Q CA 1.123 56.869 55.803 -0.096 0.000 0.840 108 Q CB -0.971 27.692 28.738 -0.126 0.000 0.898 108 Q HN 0.437 nan 8.270 nan 0.000 0.424 109 V N 1.024 120.856 119.914 -0.137 0.000 2.295 109 V HA -0.238 3.882 4.120 0.000 0.000 0.246 109 V C 2.356 178.342 176.094 -0.180 0.000 1.049 109 V CA 1.280 63.482 62.300 -0.164 0.000 1.024 109 V CB -0.553 31.120 31.823 -0.251 0.000 0.648 109 V HN 0.211 nan 8.190 nan 0.000 0.447 110 L N 1.043 122.090 121.223 -0.294 0.000 2.131 110 L HA -0.034 4.306 4.340 0.000 0.000 0.210 110 L C 2.417 179.046 176.870 -0.403 0.000 1.092 110 L CA 2.183 56.765 54.840 -0.431 0.000 0.759 110 L CB -1.535 40.036 42.059 -0.815 0.000 0.903 110 L HN 0.374 nan 8.230 nan 0.000 0.435 111 G N -1.689 106.837 108.800 -0.456 0.000 2.572 111 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 111 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 111 G C 1.119 176.094 174.900 0.126 0.000 1.133 111 G CA 0.581 45.724 45.100 0.072 0.000 0.791 111 G HN 0.506 nan 8.290 nan 0.000 0.538 112 N N -1.799 116.947 118.700 0.076 0.000 2.118 112 N HA 0.216 4.956 4.740 0.000 0.000 0.226 112 N C -0.665 174.955 175.510 0.183 0.000 1.305 112 N CA -0.334 52.745 53.050 0.048 0.000 0.890 112 N CB 1.149 39.621 38.487 -0.025 0.000 1.118 112 N HN 0.124 nan 8.380 nan 0.000 0.511 113 C N -0.536 118.880 119.300 0.195 0.000 2.667 113 C HA 0.493 4.953 4.460 0.000 0.000 0.323 113 C C 1.590 176.605 174.990 0.042 0.000 1.214 113 C CA -0.636 58.436 59.018 0.090 0.000 1.721 113 C CB 1.819 29.512 27.740 -0.078 0.000 2.275 113 C HN 0.035 nan 8.230 nan 0.000 0.491 114 V N 0.287 120.191 119.914 -0.017 0.000 3.151 114 V HA 0.170 4.290 4.120 0.000 0.000 0.241 114 V C 0.871 176.913 176.094 -0.086 0.000 1.173 114 V CA 1.102 63.335 62.300 -0.112 0.000 1.154 114 V CB 0.257 32.020 31.823 -0.099 0.000 0.898 114 V HN 0.910 nan 8.190 nan 0.000 0.473 115 T N -0.520 113.992 114.554 -0.069 0.000 2.916 115 T HA 0.393 4.743 4.350 0.000 0.000 0.292 115 T C 0.912 175.563 174.700 -0.082 0.000 1.064 115 T CA 0.282 62.345 62.100 -0.061 0.000 1.011 115 T CB 2.110 70.952 68.868 -0.045 0.000 1.152 115 T HN 0.021 nan 8.240 nan 0.000 0.510 116 V N 0.115 119.991 119.914 -0.063 0.000 2.490 116 V HA -0.057 4.063 4.120 0.000 0.000 0.250 116 V C 1.707 177.749 176.094 -0.086 0.000 1.061 116 V CA 1.724 63.978 62.300 -0.076 0.000 1.064 116 V CB -0.554 31.250 31.823 -0.032 0.000 0.670 116 V HN 0.806 nan 8.190 nan 0.000 0.461 117 D N 0.829 121.190 120.400 -0.063 0.000 2.117 117 D HA -0.170 4.470 4.640 0.000 0.000 0.198 117 D C 1.842 178.099 176.300 -0.072 0.000 0.982 117 D CA 1.829 55.795 54.000 -0.057 0.000 0.828 117 D CB -0.196 40.580 40.800 -0.039 0.000 0.967 117 D HN 0.519 nan 8.370 nan 0.000 0.464 118 D N 0.877 121.232 120.400 -0.076 0.000 2.123 118 D HA -0.113 4.527 4.640 0.000 0.000 0.196 118 D C 2.396 178.621 176.300 -0.125 0.000 0.992 118 D CA 0.420 54.372 54.000 -0.080 0.000 0.833 118 D CB -0.364 40.401 40.800 -0.058 0.000 0.954 118 D HN 0.099 nan 8.370 nan 0.000 0.455 119 V N 1.580 121.377 119.914 -0.196 0.000 2.255 119 V HA -0.249 3.871 4.120 0.000 0.000 0.247 119 V C 2.623 178.601 176.094 -0.193 0.000 1.051 119 V CA 1.309 63.424 62.300 -0.307 0.000 1.018 119 V CB -0.482 31.005 31.823 -0.560 0.000 0.641 119 V HN 0.175 nan 8.190 nan 0.000 0.445 120 I N -0.031 120.457 120.570 -0.138 0.000 2.163 120 I HA -0.315 3.855 4.170 0.000 0.000 0.243 120 I C 2.631 178.706 176.117 -0.071 0.000 1.085 120 I CA 2.245 63.495 61.300 -0.083 0.000 1.347 120 I CB -0.433 37.531 38.000 -0.060 0.000 1.044 120 I HN 0.438 nan 8.210 nan 0.000 0.408 121 E N 1.245 121.399 120.200 -0.075 0.000 2.085 121 E HA -0.272 4.078 4.350 0.000 0.000 0.194 121 E C 2.069 178.615 176.600 -0.090 0.000 0.994 121 E CA 1.548 57.905 56.400 -0.072 0.000 0.801 121 E CB 0.152 29.813 29.700 -0.065 0.000 0.743 121 E HN 0.208 nan 8.360 nan 0.000 0.453 122 K N 0.099 120.444 120.400 -0.092 0.000 2.116 122 K HA 0.033 4.353 4.320 0.000 0.000 0.203 122 K C 1.972 178.532 176.600 -0.068 0.000 1.052 122 K CA 0.692 56.922 56.287 -0.095 0.000 0.952 122 K CB -0.110 32.366 32.500 -0.040 0.000 0.729 122 K HN 0.160 nan 8.250 nan 0.000 0.446 123 L N 0.307 121.526 121.223 -0.007 0.000 2.141 123 L HA -0.155 4.185 4.340 0.000 0.000 0.209 123 L C 1.889 178.789 176.870 0.051 0.000 1.094 123 L CA 1.111 56.008 54.840 0.095 0.000 0.763 123 L CB -0.553 41.523 42.059 0.029 0.000 0.908 123 L HN 0.200 nan 8.230 nan 0.000 0.437 124 T N -0.595 113.944 114.554 -0.025 0.000 2.778 124 T HA -0.171 4.179 4.350 0.000 0.000 0.269 124 T C 1.642 176.292 174.700 -0.083 0.000 1.050 124 T CA 1.723 63.800 62.100 -0.038 0.000 1.137 124 T CB -0.205 68.632 68.868 -0.051 0.000 0.860 124 T HN 0.500 nan 8.240 nan 0.000 0.468 125 S N -0.011 115.563 115.700 -0.209 0.000 2.679 125 S HA 0.291 4.761 4.470 0.000 0.000 0.233 125 S C -0.379 173.993 174.600 -0.380 0.000 0.951 125 S CA -0.730 57.295 58.200 -0.292 0.000 0.973 125 S CB -0.343 62.634 63.200 -0.373 0.000 0.778 125 S HN 0.368 nan 8.310 nan 0.000 0.477 126 Y N 0.186 120.481 120.300 -0.009 0.000 2.605 126 Y HA 0.644 5.194 4.550 0.000 0.000 0.343 126 Y C 0.200 176.111 175.900 0.018 0.000 1.036 126 Y CA -1.245 56.854 58.100 -0.002 0.000 1.065 126 Y CB 1.710 40.161 38.460 -0.014 0.000 1.288 126 Y HN -0.040 nan 8.280 nan 0.000 0.481 127 T N 3.027 117.713 114.554 0.221 0.000 2.840 127 T HA 0.361 4.711 4.350 0.000 0.000 0.287 127 T C -1.059 173.715 174.700 0.123 0.000 0.991 127 T CA -0.622 61.568 62.100 0.150 0.000 0.964 127 T CB 0.608 69.546 68.868 0.116 0.000 0.954 127 T HN 0.177 nan 8.240 nan 0.000 0.438 128 L N 4.226 125.529 121.223 0.133 0.000 2.500 128 L HA 0.301 4.641 4.340 0.000 0.000 0.272 128 L C 0.127 177.024 176.870 0.045 0.000 1.149 128 L CA 0.266 55.139 54.840 0.056 0.000 0.897 128 L CB -0.473 41.675 42.059 0.148 0.000 1.178 128 L HN 0.510 nan 8.230 nan 0.000 0.473 129 L N 3.279 124.474 121.223 -0.048 0.000 2.360 129 L HA 0.317 4.657 4.340 0.000 0.000 0.271 129 L C 1.020 177.857 176.870 -0.055 0.000 1.057 129 L CA -0.487 54.353 54.840 -0.000 0.000 0.803 129 L CB 0.761 42.826 42.059 0.010 0.000 1.207 129 L HN 0.535 nan 8.230 nan 0.000 0.445 130 N N 0.759 119.502 118.700 0.071 0.000 2.530 130 N HA -0.047 4.693 4.740 0.000 0.000 0.216 130 N C -0.074 175.473 175.510 0.062 0.000 1.315 130 N CA 0.021 53.143 53.050 0.120 0.000 0.858 130 N CB 0.070 38.647 38.487 0.151 0.000 1.138 130 N HN 0.427 nan 8.380 nan 0.000 0.473 131 E N 0.636 120.836 120.200 -0.001 0.000 2.290 131 E HA 0.279 4.629 4.350 0.000 0.000 0.277 131 E C -0.298 176.295 176.600 -0.011 0.000 1.035 131 E CA -0.585 55.814 56.400 -0.001 0.000 0.873 131 E CB 0.752 30.441 29.700 -0.018 0.000 1.029 131 E HN 0.281 nan 8.360 nan 0.000 0.419 132 A N 4.291 127.121 122.820 0.016 0.000 2.296 132 A HA 0.299 4.619 4.320 0.000 0.000 0.264 132 A C -0.229 177.325 177.584 -0.050 0.000 1.097 132 A CA -0.437 51.602 52.037 0.004 0.000 0.811 132 A CB 0.350 19.380 19.000 0.050 0.000 1.072 132 A HN 0.835 nan 8.150 nan 0.000 0.495 133 N N -1.000 117.642 118.700 -0.095 0.000 2.265 133 N HA 0.388 5.128 4.740 0.000 0.000 0.300 133 N C 0.231 175.692 175.510 -0.082 0.000 1.148 133 N CA -0.823 52.165 53.050 -0.103 0.000 0.772 133 N CB 0.975 39.367 38.487 -0.157 0.000 1.434 133 N HN 0.240 nan 8.380 nan 0.000 0.481 134 I N 1.178 121.719 120.570 -0.049 0.000 2.335 134 I HA -0.181 3.990 4.170 0.000 0.000 0.251 134 I C 1.626 177.723 176.117 -0.034 0.000 1.129 134 I CA 0.976 62.260 61.300 -0.026 0.000 1.402 134 I CB -0.785 37.210 38.000 -0.009 0.000 1.069 134 I HN 0.681 nan 8.210 nan 0.000 0.424 135 I N 0.046 120.585 120.570 -0.051 0.000 2.179 135 I HA -0.305 3.866 4.170 0.000 0.000 0.242 135 I C 2.067 178.149 176.117 -0.058 0.000 1.088 135 I CA 1.508 62.782 61.300 -0.042 0.000 1.357 135 I CB -0.303 37.673 38.000 -0.039 0.000 1.051 135 I HN 0.129 nan 8.210 nan 0.000 0.409 136 L N -0.768 120.360 121.223 -0.158 0.000 2.672 136 L HA 0.410 4.750 4.340 0.000 0.000 0.236 136 L C 1.600 178.339 176.870 -0.218 0.000 1.092 136 L CA 0.557 55.255 54.840 -0.236 0.000 0.887 136 L CB 0.223 41.939 42.059 -0.572 0.000 1.168 136 L HN 0.429 nan 8.230 nan 0.000 0.502 137 G N 1.271 109.975 108.800 -0.160 0.000 2.175 137 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 137 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 137 G C 0.079 175.062 174.900 0.139 0.000 0.982 137 G CA 0.348 45.465 45.100 0.029 0.000 0.641 137 G HN 0.382 nan 8.290 nan 0.000 0.527 138 F N -2.853 117.135 119.950 0.064 0.000 2.817 138 F HA 0.820 5.347 4.527 0.000 0.000 0.317 138 F C -0.285 175.559 175.800 0.073 0.000 1.168 138 F CA -1.599 56.442 58.000 0.069 0.000 0.911 138 F CB 0.736 39.784 39.000 0.081 0.000 1.337 138 F HN 0.737 nan 8.300 nan 0.000 0.464 139 A N 2.419 125.418 122.820 0.300 0.000 2.279 139 A HA 0.676 4.996 4.320 0.000 0.000 0.306 139 A C -2.624 175.197 177.584 0.396 0.000 1.300 139 A CA -1.711 50.440 52.037 0.190 0.000 0.925 139 A CB -0.655 18.442 19.000 0.162 0.000 1.152 139 A HN 0.475 nan 8.150 nan 0.000 0.544 140 P HA 0.165 nan 4.420 nan 0.000 0.265 140 P C -2.786 174.616 177.300 0.170 0.000 1.193 140 P CA -1.093 62.163 63.100 0.260 0.000 0.765 140 P CB -0.055 31.713 31.700 0.114 0.000 0.823 141 P HA 0.219 nan 4.420 nan 0.000 0.275 141 P C -0.612 176.553 177.300 -0.224 0.000 1.276 141 P CA 0.497 63.512 63.100 -0.142 0.000 0.782 141 P CB 0.368 31.911 31.700 -0.262 0.000 0.851 142 L N 4.213 125.466 121.223 0.050 0.000 2.333 142 L HA 0.623 4.963 4.340 0.000 0.000 0.263 142 L C 0.573 177.363 176.870 -0.134 0.000 1.014 142 L CA -1.009 53.779 54.840 -0.086 0.000 0.820 142 L CB 2.124 44.069 42.059 -0.189 0.000 1.352 142 L HN 0.534 nan 8.230 nan 0.000 0.421 143 H N -1.259 117.495 119.070 -0.527 0.000 2.865 143 H HA 0.677 5.233 4.556 0.000 0.000 0.372 143 H C -1.881 172.991 175.328 -0.761 0.000 1.173 143 H CA -0.974 54.682 56.048 -0.653 0.000 1.147 143 H CB 1.840 31.113 29.762 -0.815 0.000 1.805 143 H HN 0.353 nan 8.280 nan 0.000 0.553 144 Y N -0.039 120.207 120.300 -0.090 0.000 2.485 144 Y HA 0.510 5.061 4.550 0.000 0.000 0.345 144 Y C 0.146 175.870 175.900 -0.295 0.000 0.998 144 Y CA -0.980 57.011 58.100 -0.182 0.000 1.059 144 Y CB 2.669 41.125 38.460 -0.007 0.000 1.234 144 Y HN 0.761 nan 8.280 nan 0.000 0.461 145 T N 2.728 117.063 114.554 -0.365 0.000 2.886 145 T HA 0.744 5.094 4.350 0.000 0.000 0.292 145 T C -1.697 172.546 174.700 -0.763 0.000 1.012 145 T CA -0.597 61.275 62.100 -0.380 0.000 0.982 145 T CB 0.361 69.069 68.868 -0.267 0.000 1.018 145 T HN 0.401 nan 8.240 nan 0.000 0.451 146 F N 1.484 121.313 119.950 -0.202 0.000 2.576 146 F HA 0.642 5.169 4.527 0.000 0.000 0.313 146 F C 0.341 176.002 175.800 -0.231 0.000 1.078 146 F CA -0.704 57.153 58.000 -0.237 0.000 0.921 146 F CB 2.890 41.806 39.000 -0.140 0.000 1.232 146 F HN 0.352 nan 8.300 nan 0.000 0.459 147 T N 1.383 115.895 114.554 -0.071 0.000 2.928 147 T HA 0.394 4.744 4.350 0.000 0.000 0.296 147 T C -1.165 173.532 174.700 -0.005 0.000 1.000 147 T CA -0.885 61.183 62.100 -0.053 0.000 0.989 147 T CB 1.427 70.246 68.868 -0.082 0.000 1.005 147 T HN 0.594 nan 8.240 nan 0.000 0.442 148 D N 1.741 122.145 120.400 0.005 0.000 2.549 148 D HA 0.595 5.235 4.640 0.000 0.000 0.270 148 D C 1.503 177.806 176.300 0.005 0.000 1.181 148 D CA -0.790 53.210 54.000 0.001 0.000 1.070 148 D CB 0.348 41.139 40.800 -0.015 0.000 1.154 148 D HN 0.409 nan 8.370 nan 0.000 0.602 149 A N -0.308 122.511 122.820 -0.001 0.000 2.076 149 A HA -0.134 4.186 4.320 0.000 0.000 0.220 149 A C 1.995 179.582 177.584 0.005 0.000 1.160 149 A CA 2.181 54.220 52.037 0.004 0.000 0.653 149 A CB -1.149 17.848 19.000 -0.006 0.000 0.801 149 A HN 0.603 nan 8.150 nan 0.000 0.455 150 S N -1.888 113.813 115.700 0.000 0.000 2.489 150 S HA 0.330 4.800 4.470 0.000 0.000 0.228 150 S C 1.445 176.049 174.600 0.007 0.000 0.995 150 S CA 1.271 59.472 58.200 0.002 0.000 0.934 150 S CB -0.265 62.934 63.200 -0.002 0.000 0.771 150 S HN 1.936 nan 8.310 nan 0.000 0.522 151 G N 0.417 109.224 108.800 0.011 0.000 2.144 151 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 151 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 151 G C -0.273 174.634 174.900 0.012 0.000 0.988 151 G CA 0.102 45.211 45.100 0.016 0.000 0.659 151 G HN 0.652 nan 8.290 nan 0.000 0.522 152 E N 0.853 121.057 120.200 0.006 0.000 2.259 152 E HA 0.574 4.924 4.350 0.000 0.000 0.281 152 E C -0.251 176.349 176.600 -0.000 0.000 1.027 152 E CA -0.144 56.258 56.400 0.002 0.000 0.838 152 E CB 0.620 30.320 29.700 -0.001 0.000 1.066 152 E HN 0.190 nan 8.360 nan 0.000 0.401 153 S N 4.134 119.830 115.700 -0.006 0.000 2.503 153 S HA 0.514 4.984 4.470 0.000 0.000 0.301 153 S C -0.131 174.452 174.600 -0.027 0.000 1.087 153 S CA -0.790 57.399 58.200 -0.019 0.000 1.042 153 S CB 0.868 64.051 63.200 -0.027 0.000 1.043 153 S HN 0.537 nan 8.310 nan 0.000 0.489 154 I N -0.922 119.645 120.570 -0.005 0.000 3.067 154 I HA 0.901 5.071 4.170 0.000 0.000 0.312 154 I C -1.268 174.841 176.117 -0.013 0.000 1.073 154 I CA -1.188 60.108 61.300 -0.006 0.000 1.016 154 I CB 1.753 39.775 38.000 0.036 0.000 1.227 154 I HN 0.298 nan 8.210 nan 0.000 0.456 155 V N 4.217 124.123 119.914 -0.014 0.000 2.638 155 V HA 0.478 4.598 4.120 0.000 0.000 0.306 155 V C -0.565 175.608 176.094 0.131 0.000 1.052 155 V CA -0.448 61.852 62.300 -0.001 0.000 0.885 155 V CB 1.862 33.611 31.823 -0.122 0.000 0.999 155 V HN 0.441 nan 8.190 nan 0.000 0.424 156 I N 3.912 124.580 120.570 0.162 0.000 2.382 156 I HA 0.523 4.693 4.170 0.000 0.000 0.286 156 I C -0.014 176.231 176.117 0.213 0.000 1.002 156 I CA -0.642 60.788 61.300 0.216 0.000 1.135 156 I CB 1.472 39.664 38.000 0.321 0.000 1.288 156 I HN 0.678 nan 8.210 nan 0.000 0.448 157 E N 7.801 128.115 120.200 0.190 0.000 2.182 157 E HA 0.325 4.675 4.350 0.000 0.000 0.258 157 E C -2.368 174.386 176.600 0.257 0.000 0.879 157 E CA -1.723 54.758 56.400 0.136 0.000 0.754 157 E CB 2.010 31.800 29.700 0.150 0.000 1.162 157 E HN 0.258 nan 8.360 nan 0.000 0.419 158 P HA 0.063 nan 4.420 nan 0.000 0.256 158 P C -0.777 176.701 177.300 0.297 0.000 1.688 158 P CA -0.030 63.261 63.100 0.317 0.000 1.162 158 P CB 0.227 32.169 31.700 0.404 0.000 1.870 159 D N 1.480 122.046 120.400 0.277 0.000 2.411 159 D HA 0.113 4.753 4.640 0.000 0.000 0.251 159 D C 1.510 177.897 176.300 0.144 0.000 1.201 159 D CA -0.487 53.663 54.000 0.250 0.000 0.996 159 D CB 1.191 42.155 40.800 0.275 0.000 1.101 159 D HN 0.043 nan 8.370 nan 0.000 0.504 160 K N -0.276 120.185 120.400 0.102 0.000 2.020 160 K HA -0.155 4.165 4.320 0.000 0.000 0.212 160 K C 1.761 178.398 176.600 0.062 0.000 1.050 160 K CA 1.927 58.243 56.287 0.049 0.000 0.929 160 K CB -0.398 32.114 32.500 0.020 0.000 0.714 160 K HN 0.574 nan 8.250 nan 0.000 0.443 161 T N -2.117 112.483 114.554 0.076 0.000 3.163 161 T HA 0.192 4.542 4.350 0.000 0.000 0.260 161 T C 0.786 175.534 174.700 0.079 0.000 1.156 161 T CA 0.528 62.671 62.100 0.071 0.000 1.072 161 T CB 0.202 69.113 68.868 0.072 0.000 0.937 161 T HN 0.418 nan 8.240 nan 0.000 0.528 162 G N 0.896 109.756 108.800 0.100 0.000 2.353 162 G HA2 0.178 4.138 3.960 0.000 0.000 0.424 162 G HA3 0.178 4.138 3.960 0.000 0.000 0.424 162 G C -1.152 173.825 174.900 0.128 0.000 1.320 162 G CA -0.826 44.338 45.100 0.106 0.000 0.995 162 G HN 0.259 nan 8.290 nan 0.000 0.580 163 I N 1.706 122.351 120.570 0.125 0.000 2.664 163 I HA 0.183 4.353 4.170 0.000 0.000 0.284 163 I C 0.969 177.138 176.117 0.087 0.000 1.154 163 I CA 0.605 61.985 61.300 0.132 0.000 1.402 163 I CB -0.256 37.814 38.000 0.118 0.000 1.395 163 I HN 0.430 nan 8.210 nan 0.000 0.545 164 T N 7.488 122.096 114.554 0.089 0.000 2.799 164 T HA 0.560 4.910 4.350 0.000 0.000 0.286 164 T C 0.309 174.934 174.700 -0.124 0.000 0.973 164 T CA -0.474 61.614 62.100 -0.019 0.000 1.035 164 T CB 1.670 70.565 68.868 0.046 0.000 0.932 164 T HN 0.217 nan 8.240 nan 0.000 0.469 165 I N 3.698 124.121 120.570 -0.246 0.000 2.378 165 I HA 0.301 4.471 4.170 0.000 0.000 0.291 165 I C -0.139 175.730 176.117 -0.413 0.000 0.992 165 I CA -0.746 60.425 61.300 -0.214 0.000 1.154 165 I CB 1.364 39.312 38.000 -0.087 0.000 1.315 165 I HN 0.604 nan 8.210 nan 0.000 0.448 166 H N 6.113 125.176 119.070 -0.011 0.000 2.685 166 H HA 0.418 4.974 4.556 0.000 0.000 0.307 166 H C -0.207 175.063 175.328 -0.097 0.000 1.017 166 H CA -0.586 55.423 56.048 -0.064 0.000 1.237 166 H CB 1.538 31.180 29.762 -0.201 0.000 1.409 166 H HN 0.388 nan 8.280 nan 0.000 0.488 167 R N 1.673 122.192 120.500 0.032 0.000 2.500 167 R HA 0.119 4.459 4.340 0.000 0.000 0.275 167 R C 0.253 176.562 176.300 0.014 0.000 1.051 167 R CA -0.813 55.293 56.100 0.010 0.000 1.088 167 R CB 1.154 31.459 30.300 0.009 0.000 1.063 167 R HN 0.572 nan 8.270 nan 0.000 0.511 168 K N 0.706 121.107 120.400 0.002 0.000 3.451 168 K HA -0.188 4.132 4.320 0.000 0.000 0.273 168 K C 0.048 176.659 176.600 0.019 0.000 0.944 168 K CA 0.985 57.279 56.287 0.012 0.000 0.734 168 K CB -1.179 31.337 32.500 0.027 0.000 1.437 168 K HN 0.888 nan 8.250 nan 0.000 0.454 169 T N -2.298 112.236 114.554 -0.034 0.000 2.729 169 T HA 0.326 4.676 4.350 0.000 0.000 0.298 169 T C 1.525 176.276 174.700 0.084 0.000 1.013 169 T CA -0.141 61.950 62.100 -0.016 0.000 0.957 169 T CB 0.554 69.226 68.868 -0.326 0.000 1.130 169 T HN 0.386 nan 8.240 nan 0.000 0.526 170 I N -2.281 118.398 120.570 0.182 0.000 3.680 170 I HA 0.418 4.588 4.170 0.000 0.000 0.306 170 I C 1.318 177.461 176.117 0.045 0.000 1.260 170 I CA -0.144 61.215 61.300 0.099 0.000 1.201 170 I CB -1.265 36.793 38.000 0.097 0.000 1.009 170 I HN 1.001 nan 8.210 nan 0.000 0.467 171 G N 1.415 110.243 108.800 0.048 0.000 2.298 171 G HA2 -0.173 3.787 3.960 0.000 0.000 0.287 171 G HA3 -0.173 3.787 3.960 0.000 0.000 0.287 171 G C -0.216 174.690 174.900 0.010 0.000 1.075 171 G CA 0.253 45.373 45.100 0.034 0.000 0.960 171 G HN 0.420 nan 8.290 nan 0.000 0.502 172 V N 0.506 120.410 119.914 -0.018 0.000 2.808 172 V HA 0.859 4.979 4.120 0.000 0.000 0.308 172 V C 0.059 176.085 176.094 -0.113 0.000 1.099 172 V CA -0.651 61.527 62.300 -0.204 0.000 0.920 172 V CB 2.294 33.764 31.823 -0.587 0.000 1.014 172 V HN 0.559 nan 8.190 nan 0.000 0.425 173 M N 3.436 122.983 119.600 -0.088 0.000 2.365 173 M HA 0.540 5.021 4.480 0.000 0.000 0.287 173 M C -0.101 176.260 176.300 0.101 0.000 1.154 173 M CA -0.121 55.249 55.300 0.117 0.000 0.941 173 M CB 2.573 35.212 32.600 0.066 0.000 1.704 173 M HN 0.982 nan 8.290 nan 0.000 0.479 174 T N 1.048 115.748 114.554 0.244 0.000 1.812 174 T HA 0.587 4.937 4.350 0.000 0.000 0.173 174 T C 0.073 174.995 174.700 0.371 0.000 0.710 174 T CA -0.180 62.051 62.100 0.219 0.000 1.065 174 T CB 0.409 69.377 68.868 0.168 0.000 3.214 174 T HN 0.702 nan 8.240 nan 0.000 0.403 175 N N 0.172 119.062 118.700 0.317 0.000 3.255 175 N HA 0.600 5.340 4.740 0.000 0.000 0.359 175 N C -0.966 174.705 175.510 0.268 0.000 1.463 175 N CA -0.851 52.372 53.050 0.288 0.000 0.695 175 N CB 0.769 39.402 38.487 0.243 0.000 1.581 175 N HN 0.514 nan 8.380 nan 0.000 0.622 176 S N 1.786 117.572 115.700 0.144 0.000 2.569 176 S HA 0.119 4.589 4.470 0.000 0.000 0.274 176 S C -2.072 172.505 174.600 -0.039 0.000 1.353 176 S CA -0.552 57.616 58.200 -0.053 0.000 1.023 176 S CB 0.125 63.272 63.200 -0.088 0.000 0.876 176 S HN 0.382 nan 8.310 nan 0.000 0.540 177 P HA 0.268 nan 4.420 nan 0.000 0.333 177 P C 0.360 177.358 177.300 -0.504 0.000 1.315 177 P CA -0.477 62.039 63.100 -0.972 0.000 0.746 177 P CB -0.075 30.982 31.700 -1.071 0.000 1.575 178 G N -1.634 106.844 108.800 -0.536 0.000 2.630 178 G HA2 -0.135 3.826 3.960 0.000 0.000 0.236 178 G HA3 -0.135 3.826 3.960 0.000 0.000 0.236 178 G C 0.500 175.467 174.900 0.112 0.000 1.248 178 G CA -0.082 45.023 45.100 0.008 0.000 0.844 178 G HN 0.503 nan 8.290 nan 0.000 0.588 179 Y N 0.036 120.348 120.300 0.020 0.000 2.114 179 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 179 Y C 2.668 178.482 175.900 -0.144 0.000 1.165 179 Y CA 2.694 60.737 58.100 -0.095 0.000 1.148 179 Y CB -0.075 38.128 38.460 -0.427 0.000 0.972 179 Y HN 0.750 nan 8.280 nan 0.000 0.504 180 E N -0.914 119.157 120.200 -0.215 0.000 2.118 180 E HA -0.316 4.034 4.350 0.000 0.000 0.195 180 E C 2.049 178.529 176.600 -0.201 0.000 0.992 180 E CA 1.530 57.837 56.400 -0.156 0.000 0.804 180 E CB -0.683 29.072 29.700 0.091 0.000 0.741 180 E HN 0.689 nan 8.360 nan 0.000 0.458 181 W N 1.098 122.228 121.300 -0.283 0.000 2.338 181 W HA -0.237 4.423 4.660 0.000 0.000 0.304 181 W C 2.236 178.486 176.519 -0.449 0.000 1.212 181 W CA 2.053 59.199 57.345 -0.333 0.000 1.264 181 W CB -0.207 29.024 29.460 -0.382 0.000 1.142 181 W HN 0.248 nan 8.180 nan 0.000 0.512 182 H N -0.734 118.140 119.070 -0.328 0.000 2.357 182 H HA -0.156 4.400 4.556 0.000 0.000 0.301 182 H C 2.071 176.924 175.328 -0.792 0.000 1.082 182 H CA 1.915 57.509 56.048 -0.758 0.000 1.342 182 H CB -0.805 27.981 29.762 -1.626 0.000 1.389 182 H HN 0.364 nan 8.280 nan 0.000 0.511 183 Q N 0.353 119.769 119.800 -0.640 0.000 2.124 183 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 183 Q C 1.833 177.667 176.000 -0.276 0.000 0.977 183 Q CA 1.894 57.450 55.803 -0.412 0.000 0.850 183 Q CB 0.214 28.673 28.738 -0.466 0.000 0.901 183 Q HN 0.336 nan 8.270 nan 0.000 0.429 184 T N 0.493 114.835 114.554 -0.354 0.000 2.821 184 T HA -0.130 4.221 4.350 0.000 0.000 0.267 184 T C 1.473 175.955 174.700 -0.362 0.000 1.046 184 T CA 1.180 63.084 62.100 -0.326 0.000 1.139 184 T CB -0.371 68.264 68.868 -0.388 0.000 0.871 184 T HN 0.440 nan 8.240 nan 0.000 0.454 185 N N 0.944 119.305 118.700 -0.565 0.000 2.205 185 N HA -0.080 4.660 4.740 0.000 0.000 0.186 185 N C 1.842 177.335 175.510 -0.029 0.000 1.015 185 N CA 0.727 53.516 53.050 -0.435 0.000 0.862 185 N CB -0.201 37.862 38.487 -0.706 0.000 0.986 185 N HN 0.356 nan 8.380 nan 0.000 0.429 186 L N 0.758 121.991 121.223 0.016 0.000 2.129 186 L HA -0.188 4.152 4.340 0.000 0.000 0.212 186 L C 2.390 179.400 176.870 0.232 0.000 1.087 186 L CA 1.235 56.204 54.840 0.215 0.000 0.757 186 L CB -0.320 41.816 42.059 0.127 0.000 0.896 186 L HN 0.206 nan 8.230 nan 0.000 0.434 187 R N -0.288 120.257 120.500 0.074 0.000 2.189 187 R HA -0.052 4.288 4.340 0.000 0.000 0.223 187 R C 2.216 178.514 176.300 -0.004 0.000 1.092 187 R CA 0.968 57.090 56.100 0.037 0.000 0.989 187 R CB -0.320 29.962 30.300 -0.030 0.000 0.876 187 R HN 0.322 nan 8.270 nan 0.000 0.457 188 A N -0.230 122.560 122.820 -0.050 0.000 2.167 188 A HA -0.043 4.277 4.320 0.000 0.000 0.214 188 A C 0.631 177.911 177.584 -0.507 0.000 1.151 188 A CA 0.664 52.527 52.037 -0.290 0.000 0.735 188 A CB -0.010 18.725 19.000 -0.441 0.000 0.802 188 A HN 0.320 nan 8.150 nan 0.000 0.467 189 Y N -1.613 118.662 120.300 -0.042 0.000 2.682 189 Y HA 0.358 4.908 4.550 0.000 0.000 0.251 189 Y C 1.357 177.165 175.900 -0.154 0.000 1.172 189 Y CA -0.721 57.280 58.100 -0.164 0.000 1.186 189 Y CB 0.036 38.306 38.460 -0.317 0.000 1.216 189 Y HN 0.228 nan 8.280 nan 0.000 0.540 190 I N -0.061 120.586 120.570 0.128 0.000 2.399 190 I HA -0.251 3.919 4.170 0.000 0.000 0.254 190 I C 2.138 178.341 176.117 0.142 0.000 1.146 190 I CA 1.731 63.153 61.300 0.204 0.000 1.412 190 I CB -0.091 37.981 38.000 0.121 0.000 1.076 190 I HN 0.463 nan 8.210 nan 0.000 0.432 191 G N -0.002 108.820 108.800 0.037 0.000 3.088 191 G HA2 0.085 4.045 3.960 0.000 0.000 0.212 191 G HA3 0.085 4.045 3.960 0.000 0.000 0.212 191 G C 0.512 175.413 174.900 0.001 0.000 1.173 191 G CA -0.150 44.962 45.100 0.020 0.000 0.779 191 G HN 0.137 nan 8.290 nan 0.000 0.540 192 V N 1.186 121.075 119.914 -0.042 0.000 2.405 192 V HA 0.444 4.564 4.120 0.000 0.000 0.264 192 V C 0.399 176.515 176.094 0.036 0.000 1.048 192 V CA 0.276 62.525 62.300 -0.084 0.000 0.966 192 V CB 0.802 32.417 31.823 -0.347 0.000 1.015 192 V HN 0.131 nan 8.190 nan 0.000 0.477 193 T N 6.586 121.129 114.554 -0.017 0.000 2.883 193 T HA 0.472 4.822 4.350 0.000 0.000 0.296 193 T C -2.097 172.479 174.700 -0.206 0.000 1.117 193 T CA -1.214 60.771 62.100 -0.191 0.000 1.006 193 T CB 2.257 71.070 68.868 -0.092 0.000 1.191 193 T HN 0.372 nan 8.240 nan 0.000 0.508 194 P HA 0.061 nan 4.420 nan 0.000 0.222 194 P C -0.336 176.886 177.300 -0.131 0.000 1.153 194 P CA 0.569 63.530 63.100 -0.231 0.000 0.798 194 P CB 0.000 31.538 31.700 -0.271 0.000 0.796 195 N N 0.768 119.399 118.700 -0.115 0.000 2.530 195 N HA 0.267 5.007 4.740 0.000 0.000 0.277 195 N C -2.506 172.975 175.510 -0.048 0.000 1.168 195 N CA -1.724 51.286 53.050 -0.066 0.000 0.979 195 N CB -0.341 38.117 38.487 -0.049 0.000 1.141 195 N HN 0.078 nan 8.380 nan 0.000 0.459 196 P HA 0.244 nan 4.420 nan 0.000 0.282 196 P C -2.487 174.795 177.300 -0.031 0.000 1.249 196 P CA -1.233 61.847 63.100 -0.033 0.000 0.806 196 P CB 0.029 31.712 31.700 -0.029 0.000 0.984 197 P HA 0.171 nan 4.420 nan 0.000 0.274 197 P C -0.274 177.007 177.300 -0.031 0.000 1.231 197 P CA -0.213 62.868 63.100 -0.033 0.000 0.790 197 P CB 0.775 32.451 31.700 -0.040 0.000 0.951 198 Q N 0.826 120.610 119.800 -0.027 0.000 2.395 198 Q HA 0.072 4.412 4.340 0.000 0.000 0.271 198 Q C 0.131 176.114 176.000 -0.029 0.000 1.026 198 Q CA 0.126 55.915 55.803 -0.024 0.000 0.900 198 Q CB 0.378 29.105 28.738 -0.019 0.000 1.266 198 Q HN 0.433 nan 8.270 nan 0.000 0.430 199 D N 1.805 122.189 120.400 -0.027 0.000 2.399 199 D HA 0.207 4.847 4.640 0.000 0.000 0.241 199 D C -0.094 176.190 176.300 -0.027 0.000 1.133 199 D CA 0.253 54.235 54.000 -0.030 0.000 0.890 199 D CB 0.608 41.394 40.800 -0.023 0.000 1.201 199 D HN 0.298 nan 8.370 nan 0.000 0.432 200 I N -2.348 118.204 120.570 -0.031 0.000 3.002 200 I HA 0.474 4.644 4.170 0.000 0.000 0.310 200 I C -0.539 175.564 176.117 -0.023 0.000 1.087 200 I CA -0.995 60.289 61.300 -0.026 0.000 1.017 200 I CB 1.580 39.563 38.000 -0.029 0.000 1.226 200 I HN 0.095 nan 8.210 nan 0.000 0.443 201 M N 3.663 123.252 119.600 -0.018 0.000 2.508 201 M HA 0.549 5.029 4.480 0.000 0.000 0.327 201 M C -1.083 175.208 176.300 -0.015 0.000 1.160 201 M CA -0.453 54.838 55.300 -0.015 0.000 0.980 201 M CB 2.114 34.707 32.600 -0.011 0.000 1.693 201 M HN 0.586 nan 8.290 nan 0.000 0.452 202 M N 2.068 121.660 119.600 -0.013 0.000 2.006 202 M HA 0.376 4.856 4.480 0.000 0.000 0.314 202 M C 0.505 176.800 176.300 -0.007 0.000 0.926 202 M CA 0.059 55.352 55.300 -0.011 0.000 0.906 202 M CB 1.385 33.977 32.600 -0.012 0.000 1.422 202 M HN 1.084 nan 8.290 nan 0.000 0.397 203 G N 2.635 111.431 108.800 -0.007 0.000 2.557 203 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 203 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 203 G C 0.193 175.091 174.900 -0.004 0.000 1.162 203 G CA 0.344 45.441 45.100 -0.005 0.000 0.964 203 G HN 0.644 nan 8.290 nan 0.000 0.541 204 D N 1.047 121.445 120.400 -0.003 0.000 2.424 204 D HA 0.313 4.953 4.640 0.000 0.000 0.220 204 D C 0.500 176.799 176.300 -0.002 0.000 1.150 204 D CA 0.074 54.073 54.000 -0.002 0.000 0.831 204 D CB 0.323 41.122 40.800 -0.001 0.000 0.981 204 D HN 0.247 nan 8.370 nan 0.000 0.500 205 L N 0.984 122.206 121.223 -0.003 0.000 2.295 205 L HA 0.250 4.591 4.340 0.000 0.000 0.285 205 L C -0.269 176.599 176.870 -0.005 0.000 1.035 205 L CA -0.474 54.365 54.840 -0.002 0.000 0.806 205 L CB 1.861 43.920 42.059 -0.001 0.000 1.214 205 L HN -0.276 nan 8.230 nan 0.000 0.426 206 D N 4.222 124.620 120.400 -0.003 0.000 2.280 206 D HA 0.271 4.911 4.640 0.000 0.000 0.243 206 D C -0.827 175.467 176.300 -0.010 0.000 1.129 206 D CA -0.319 53.677 54.000 -0.007 0.000 0.848 206 D CB 1.717 42.515 40.800 -0.004 0.000 1.107 206 D HN 0.115 nan 8.370 nan 0.000 0.471 207 L N 2.794 124.005 121.223 -0.021 0.000 2.280 207 L HA 0.361 4.701 4.340 0.000 0.000 0.287 207 L C 0.437 177.279 176.870 -0.047 0.000 1.023 207 L CA -0.196 54.621 54.840 -0.037 0.000 0.819 207 L CB 1.446 43.477 42.059 -0.047 0.000 1.212 207 L HN 0.234 nan 8.230 nan 0.000 0.420 208 T N 4.225 118.749 114.554 -0.050 0.000 2.906 208 T HA 0.736 5.086 4.350 0.000 0.000 0.295 208 T C -2.472 172.176 174.700 -0.086 0.000 1.061 208 T CA -1.284 60.787 62.100 -0.049 0.000 1.000 208 T CB 1.545 70.403 68.868 -0.016 0.000 1.103 208 T HN 0.320 nan 8.240 nan 0.000 0.486 209 P HA 0.200 nan 4.420 nan 0.000 0.270 209 P C 0.232 177.524 177.300 -0.014 0.000 1.227 209 P CA -0.207 62.820 63.100 -0.122 0.000 0.788 209 P CB 0.255 31.917 31.700 -0.063 0.000 0.926 210 F N -0.252 119.695 119.950 -0.006 0.000 2.456 210 F HA 0.204 4.731 4.527 0.000 0.000 0.298 210 F C 1.777 177.572 175.800 -0.008 0.000 1.104 210 F CA 1.235 59.232 58.000 -0.006 0.000 1.435 210 F CB -0.725 38.272 39.000 -0.004 0.000 1.078 210 F HN 0.523 nan 8.300 nan 0.000 0.546 211 G N -1.530 107.374 108.800 0.173 0.000 2.586 211 G HA2 0.261 4.221 3.960 0.000 0.000 0.105 211 G HA3 0.261 4.221 3.960 0.000 0.000 0.105 211 G C -1.041 173.889 174.900 0.049 0.000 1.129 211 G CA -0.616 44.538 45.100 0.091 0.000 1.127 211 G HN -0.170 nan 8.290 nan 0.000 0.532 212 Q N -0.333 119.485 119.800 0.030 0.000 2.252 212 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 212 Q C 0.848 176.851 176.000 0.006 0.000 1.020 212 Q CA 0.025 55.831 55.803 0.005 0.000 0.913 212 Q CB 1.177 29.906 28.738 -0.015 0.000 1.286 212 Q HN 2.090 nan 8.270 nan 0.000 0.480 213 G N -0.203 108.590 108.800 -0.012 0.000 2.175 213 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 213 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 213 G C 0.862 175.770 174.900 0.013 0.000 0.982 213 G CA 0.777 45.873 45.100 -0.006 0.000 0.641 213 G HN 0.717 nan 8.290 nan 0.000 0.527 214 A N 0.436 123.256 122.820 -0.000 0.000 2.076 214 A HA 0.307 4.627 4.320 0.000 0.000 0.220 214 A C 2.718 180.297 177.584 -0.008 0.000 1.160 214 A CA 2.162 54.192 52.037 -0.011 0.000 0.653 214 A CB -0.834 18.143 19.000 -0.039 0.000 0.801 214 A HN 1.659 nan 8.150 nan 0.000 0.455 215 G N -0.589 108.205 108.800 -0.010 0.000 2.479 215 G HA2 0.044 4.004 3.960 0.000 0.000 0.220 215 G HA3 0.044 4.004 3.960 0.000 0.000 0.220 215 G C 1.238 176.148 174.900 0.016 0.000 1.115 215 G CA 1.039 46.132 45.100 -0.012 0.000 0.757 215 G HN 0.734 nan 8.290 nan 0.000 0.560 216 G N -0.219 108.618 108.800 0.062 0.000 2.985 216 G HA2 0.290 4.250 3.960 0.000 0.000 0.209 216 G HA3 0.290 4.250 3.960 0.000 0.000 0.209 216 G C 0.548 175.483 174.900 0.058 0.000 1.165 216 G CA -0.396 44.771 45.100 0.111 0.000 0.776 216 G HN 0.416 nan 8.290 nan 0.000 0.541 217 L N 0.792 122.033 121.223 0.031 0.000 2.578 217 L HA 0.455 4.795 4.340 0.000 0.000 0.279 217 L C 1.271 178.149 176.870 0.014 0.000 1.227 217 L CA 1.767 56.618 54.840 0.019 0.000 0.900 217 L CB 0.580 42.636 42.059 -0.004 0.000 1.144 217 L HN 0.328 nan 8.230 nan 0.000 0.496 218 G N 3.506 112.324 108.800 0.030 0.000 2.391 218 G HA2 -0.195 3.765 3.960 0.000 0.000 0.204 218 G HA3 -0.195 3.765 3.960 0.000 0.000 0.204 218 G C 0.137 175.110 174.900 0.122 0.000 1.012 218 G CA -0.022 45.116 45.100 0.064 0.000 0.651 218 G HN 0.677 nan 8.290 nan 0.000 0.494 219 L N 3.575 124.814 121.223 0.025 0.000 2.410 219 L HA 0.360 4.700 4.340 0.000 0.000 0.273 219 L C -1.203 175.625 176.870 -0.071 0.000 1.152 219 L CA -1.055 53.728 54.840 -0.096 0.000 0.855 219 L CB 0.768 42.727 42.059 -0.166 0.000 1.129 219 L HN 0.156 nan 8.230 nan 0.000 0.463 220 P HA 0.185 nan 4.420 nan 0.000 0.278 220 P C 0.109 177.339 177.300 -0.118 0.000 1.238 220 P CA -0.358 62.691 63.100 -0.085 0.000 0.794 220 P CB 1.144 32.793 31.700 -0.085 0.000 0.955 221 G N 0.684 109.414 108.800 -0.118 0.000 3.192 221 G HA2 0.030 3.991 3.960 0.000 0.000 0.239 221 G HA3 0.030 3.991 3.960 0.000 0.000 0.239 221 G C 0.214 174.903 174.900 -0.352 0.000 1.084 221 G CA -0.251 44.739 45.100 -0.184 0.000 0.784 221 G HN 0.641 nan 8.290 nan 0.000 0.540 222 D N -0.166 120.074 120.400 -0.267 0.000 2.414 222 D HA 0.131 4.771 4.640 0.000 0.000 0.251 222 D C -0.376 175.669 176.300 -0.425 0.000 1.252 222 D CA -0.413 53.408 54.000 -0.299 0.000 0.999 222 D CB 0.786 41.538 40.800 -0.081 0.000 1.093 222 D HN -0.017 nan 8.370 nan 0.000 0.515 223 F N -0.596 119.381 119.950 0.045 0.000 2.772 223 F HA 0.108 4.635 4.527 0.000 0.000 0.302 223 F C 1.025 176.856 175.800 0.052 0.000 1.136 223 F CA -0.627 57.402 58.000 0.048 0.000 1.322 223 F CB -0.019 39.010 39.000 0.048 0.000 0.967 223 F HN 0.229 nan 8.300 nan 0.000 0.513 224 T N -2.294 112.355 114.554 0.157 0.000 2.856 224 T HA 0.111 4.461 4.350 0.000 0.000 0.306 224 T C -1.560 173.233 174.700 0.155 0.000 1.062 224 T CA -1.422 60.759 62.100 0.134 0.000 1.083 224 T CB 1.285 70.208 68.868 0.091 0.000 0.984 224 T HN -0.126 nan 8.240 nan 0.000 0.542 225 P HA -0.135 nan 4.420 nan 0.000 0.216 225 P C 1.964 179.429 177.300 0.276 0.000 1.150 225 P CA 1.576 64.800 63.100 0.208 0.000 0.837 225 P CB -0.194 31.634 31.700 0.214 0.000 0.786 226 S N -0.516 115.359 115.700 0.291 0.000 2.387 226 S HA -0.046 4.424 4.470 0.000 0.000 0.226 226 S C 2.132 176.870 174.600 0.229 0.000 1.026 226 S CA 1.075 59.503 58.200 0.380 0.000 0.972 226 S CB -1.420 61.964 63.200 0.307 0.000 0.814 226 S HN 0.113 nan 8.310 nan 0.000 0.477 227 A N 2.221 125.112 122.820 0.118 0.000 1.930 227 A HA 0.072 4.392 4.320 0.000 0.000 0.217 227 A C 2.393 179.983 177.584 0.011 0.000 1.175 227 A CA 1.085 53.127 52.037 0.009 0.000 0.627 227 A CB -0.551 18.427 19.000 -0.037 0.000 0.815 227 A HN 0.542 nan 8.150 nan 0.000 0.443 228 R N -2.062 118.486 120.500 0.080 0.000 2.092 228 R HA -0.075 4.266 4.340 0.000 0.000 0.231 228 R C 1.940 178.279 176.300 0.065 0.000 1.119 228 R CA 1.437 57.584 56.100 0.079 0.000 0.970 228 R CB -0.427 29.956 30.300 0.138 0.000 0.864 228 R HN 0.575 nan 8.270 nan 0.000 0.440 229 F N 1.497 121.418 119.950 -0.048 0.000 2.102 229 F HA -0.166 4.361 4.527 0.000 0.000 0.298 229 F C 1.866 177.620 175.800 -0.075 0.000 1.105 229 F CA 1.432 59.372 58.000 -0.100 0.000 1.239 229 F CB -0.198 38.662 39.000 -0.233 0.000 0.991 229 F HN -0.105 nan 8.300 nan 0.000 0.474 230 L N -0.215 121.130 121.223 0.204 0.000 2.017 230 L HA -0.227 4.113 4.340 0.000 0.000 0.208 230 L C 2.710 179.524 176.870 -0.093 0.000 1.073 230 L CA 1.523 56.404 54.840 0.067 0.000 0.745 230 L CB -0.702 41.229 42.059 -0.212 0.000 0.894 230 L HN 0.026 nan 8.230 nan 0.000 0.432 231 R N -0.486 119.885 120.500 -0.215 0.000 2.073 231 R HA -0.127 4.214 4.340 0.000 0.000 0.234 231 R C 2.252 178.367 176.300 -0.308 0.000 1.134 231 R CA 1.417 57.256 56.100 -0.434 0.000 0.952 231 R CB -0.563 29.581 30.300 -0.260 0.000 0.850 231 R HN 0.195 nan 8.270 nan 0.000 0.433 232 V N 1.129 120.963 119.914 -0.133 0.000 2.343 232 V HA -0.258 3.862 4.120 0.000 0.000 0.247 232 V C 2.491 178.506 176.094 -0.132 0.000 1.051 232 V CA 1.957 64.207 62.300 -0.084 0.000 1.036 232 V CB -0.788 30.955 31.823 -0.133 0.000 0.654 232 V HN 0.407 nan 8.190 nan 0.000 0.451 233 A N -0.911 121.773 122.820 -0.227 0.000 1.865 233 A HA -0.242 4.078 4.320 0.000 0.000 0.217 233 A C 2.090 179.515 177.584 -0.266 0.000 1.191 233 A CA 2.091 53.966 52.037 -0.270 0.000 0.623 233 A CB -0.844 18.000 19.000 -0.261 0.000 0.826 233 A HN 0.553 nan 8.150 nan 0.000 0.444 234 Y N -1.895 118.312 120.300 -0.155 0.000 2.263 234 Y HA -0.192 4.358 4.550 0.000 0.000 0.292 234 Y C 2.291 178.344 175.900 0.255 0.000 1.130 234 Y CA 1.276 59.343 58.100 -0.054 0.000 1.179 234 Y CB -0.355 37.959 38.460 -0.243 0.000 0.998 234 Y HN 0.500 nan 8.280 nan 0.000 0.532 235 W N 0.071 121.486 121.300 0.191 0.000 2.467 235 W HA -0.109 4.551 4.660 0.000 0.000 0.275 235 W C 2.444 178.996 176.519 0.055 0.000 1.239 235 W CA 0.310 57.742 57.345 0.145 0.000 1.266 235 W CB -0.050 29.474 29.460 0.107 0.000 1.112 235 W HN -0.105 nan 8.180 nan 0.000 0.576 236 K N 1.969 122.485 120.400 0.193 0.000 2.097 236 K HA -0.224 4.096 4.320 0.000 0.000 0.205 236 K C 2.006 178.595 176.600 -0.018 0.000 1.050 236 K CA 1.476 57.795 56.287 0.054 0.000 0.938 236 K CB -0.189 32.291 32.500 -0.034 0.000 0.718 236 K HN 0.049 nan 8.250 nan 0.000 0.442 237 K N -0.560 119.769 120.400 -0.117 0.000 2.103 237 K HA -0.141 4.179 4.320 0.000 0.000 0.204 237 K C 1.222 177.627 176.600 -0.326 0.000 1.052 237 K CA 1.308 57.395 56.287 -0.333 0.000 0.945 237 K CB -0.030 32.079 32.500 -0.652 0.000 0.722 237 K HN 0.132 nan 8.250 nan 0.000 0.443 238 Y N 0.680 121.074 120.300 0.157 0.000 2.462 238 Y HA 0.189 4.739 4.550 0.000 0.000 0.261 238 Y C 0.370 176.316 175.900 0.076 0.000 1.146 238 Y CA -0.002 58.181 58.100 0.139 0.000 1.283 238 Y CB 0.270 38.866 38.460 0.227 0.000 1.090 238 Y HN -0.145 nan 8.280 nan 0.000 0.526 239 T N 1.699 116.357 114.554 0.173 0.000 2.907 239 T HA 0.053 4.403 4.350 0.000 0.000 0.298 239 T C 0.182 174.912 174.700 0.050 0.000 1.017 239 T CA -0.507 61.642 62.100 0.081 0.000 1.118 239 T CB 0.495 69.401 68.868 0.063 0.000 0.948 239 T HN 0.169 nan 8.240 nan 0.000 0.531 240 E N 1.659 121.874 120.200 0.024 0.000 2.467 240 E HA -0.018 4.332 4.350 0.000 0.000 0.264 240 E C 0.053 176.656 176.600 0.005 0.000 1.020 240 E CA 0.145 56.553 56.400 0.013 0.000 0.945 240 E CB 0.432 30.129 29.700 -0.005 0.000 0.942 240 E HN 0.276 nan 8.360 nan 0.000 0.449 241 K N 1.335 121.737 120.400 0.002 0.000 2.451 241 K HA 0.103 4.423 4.320 0.000 0.000 0.280 241 K C -0.674 175.918 176.600 -0.014 0.000 1.020 241 K CA 0.029 56.313 56.287 -0.006 0.000 1.008 241 K CB 0.699 33.195 32.500 -0.006 0.000 0.917 241 K HN 0.509 nan 8.250 nan 0.000 0.478 242 A N 3.763 126.570 122.820 -0.021 0.000 2.450 242 A HA 0.118 4.438 4.320 0.000 0.000 0.255 242 A C 0.520 178.086 177.584 -0.029 0.000 1.096 242 A CA -0.146 51.871 52.037 -0.033 0.000 0.778 242 A CB 0.437 19.407 19.000 -0.051 0.000 1.031 242 A HN 0.770 nan 8.150 nan 0.000 0.494 243 K N 0.678 121.061 120.400 -0.029 0.000 2.305 243 K HA 0.033 4.353 4.320 0.000 0.000 0.199 243 K C 0.049 176.633 176.600 -0.026 0.000 1.047 243 K CA 1.364 57.637 56.287 -0.024 0.000 0.976 243 K CB 0.014 32.501 32.500 -0.021 0.000 0.765 243 K HN 0.985 nan 8.250 nan 0.000 0.474 244 N N -3.092 115.585 118.700 -0.038 0.000 3.020 244 N HA 0.048 4.788 4.740 0.000 0.000 0.248 244 N C 0.153 175.627 175.510 -0.059 0.000 1.480 244 N CA -0.785 52.243 53.050 -0.037 0.000 0.874 244 N CB 0.578 39.047 38.487 -0.031 0.000 1.433 244 N HN -0.133 nan 8.380 nan 0.000 0.530 245 E N -0.527 119.642 120.200 -0.052 0.000 2.033 245 E HA -0.315 4.035 4.350 0.000 0.000 0.199 245 E C 1.425 177.923 176.600 -0.171 0.000 1.011 245 E CA 2.776 59.129 56.400 -0.078 0.000 0.815 245 E CB -0.285 29.407 29.700 -0.013 0.000 0.755 245 E HN 0.717 nan 8.360 nan 0.000 0.451 246 T N -1.248 113.214 114.554 -0.153 0.000 2.833 246 T HA -0.195 4.155 4.350 0.000 0.000 0.269 246 T C 1.823 176.390 174.700 -0.221 0.000 1.054 246 T CA 1.716 63.682 62.100 -0.223 0.000 1.135 246 T CB -0.252 68.534 68.868 -0.137 0.000 0.869 246 T HN 0.294 nan 8.240 nan 0.000 0.466 247 E N 0.123 120.234 120.200 -0.148 0.000 2.152 247 E HA 0.037 4.388 4.350 0.000 0.000 0.192 247 E C 2.336 178.851 176.600 -0.142 0.000 0.983 247 E CA 0.849 57.179 56.400 -0.117 0.000 0.818 247 E CB -0.674 28.983 29.700 -0.072 0.000 0.758 247 E HN 0.693 nan 8.360 nan 0.000 0.467 248 G N 0.260 108.960 108.800 -0.167 0.000 2.402 248 G HA2 -0.203 3.758 3.960 0.000 0.000 0.216 248 G HA3 -0.203 3.758 3.960 0.000 0.000 0.216 248 G C 1.624 176.342 174.900 -0.304 0.000 1.162 248 G CA 0.696 45.689 45.100 -0.178 0.000 0.777 248 G HN 0.184 nan 8.290 nan 0.000 0.539 249 V N 0.982 120.621 119.914 -0.457 0.000 2.295 249 V HA -0.193 3.927 4.120 0.000 0.000 0.246 249 V C 3.166 178.814 176.094 -0.744 0.000 1.049 249 V CA 2.398 64.237 62.300 -0.767 0.000 1.024 249 V CB -0.897 30.311 31.823 -1.024 0.000 0.648 249 V HN 0.374 nan 8.190 nan 0.000 0.447 250 T N 0.245 114.534 114.554 -0.442 0.000 2.746 250 T HA -0.169 4.181 4.350 0.000 0.000 0.267 250 T C 1.823 176.443 174.700 -0.133 0.000 1.039 250 T CA 1.707 63.647 62.100 -0.267 0.000 1.142 250 T CB -0.353 68.431 68.868 -0.140 0.000 0.866 250 T HN 0.414 nan 8.240 nan 0.000 0.444 251 N N 0.922 119.573 118.700 -0.081 0.000 2.216 251 N HA 0.032 4.772 4.740 0.000 0.000 0.183 251 N C 1.679 177.203 175.510 0.022 0.000 1.017 251 N CA 0.453 53.522 53.050 0.032 0.000 0.861 251 N CB -0.517 37.968 38.487 -0.003 0.000 0.986 251 N HN 0.147 nan 8.380 nan 0.000 0.428 252 L N 0.290 121.458 121.223 -0.091 0.000 2.042 252 L HA -0.076 4.264 4.340 0.000 0.000 0.210 252 L C 1.853 178.814 176.870 0.151 0.000 1.076 252 L CA 1.374 56.189 54.840 -0.041 0.000 0.749 252 L CB -1.256 40.695 42.059 -0.179 0.000 0.893 252 L HN 0.086 nan 8.230 nan 0.000 0.432 253 F N -0.884 118.999 119.950 -0.110 0.000 2.259 253 F HA -0.129 4.398 4.527 0.000 0.000 0.298 253 F C 2.787 178.519 175.800 -0.114 0.000 1.088 253 F CA 0.570 58.488 58.000 -0.137 0.000 1.358 253 F CB -1.023 37.854 39.000 -0.206 0.000 1.040 253 F HN 0.274 nan 8.300 nan 0.000 0.505 254 H N -0.297 118.859 119.070 0.143 0.000 2.326 254 H HA -0.043 4.513 4.556 0.000 0.000 0.301 254 H C 2.537 177.910 175.328 0.075 0.000 1.081 254 H CA 1.494 57.583 56.048 0.068 0.000 1.334 254 H CB -0.481 29.290 29.762 0.016 0.000 1.385 254 H HN 0.207 nan 8.280 nan 0.000 0.504 255 I N 0.558 121.260 120.570 0.221 0.000 2.142 255 I HA -0.264 3.906 4.170 0.000 0.000 0.240 255 I C 2.283 178.521 176.117 0.202 0.000 1.078 255 I CA 0.992 62.417 61.300 0.210 0.000 1.343 255 I CB -0.222 37.881 38.000 0.171 0.000 1.046 255 I HN 0.103 nan 8.210 nan 0.000 0.405 256 L N 0.455 121.769 121.223 0.151 0.000 2.456 256 L HA -0.127 4.213 4.340 0.000 0.000 0.224 256 L C 2.558 179.487 176.870 0.098 0.000 1.148 256 L CA 0.955 55.858 54.840 0.106 0.000 0.825 256 L CB -0.557 41.539 42.059 0.062 0.000 0.937 256 L HN 0.391 nan 8.230 nan 0.000 0.450 257 S N -1.311 114.460 115.700 0.119 0.000 2.453 257 S HA -0.130 4.340 4.470 0.000 0.000 0.231 257 S C 2.033 176.728 174.600 0.157 0.000 1.005 257 S CA 0.830 59.091 58.200 0.101 0.000 0.949 257 S CB -0.312 62.952 63.200 0.106 0.000 0.774 257 S HN 0.509 nan 8.310 nan 0.000 0.510 258 S N 1.204 117.029 115.700 0.208 0.000 2.561 258 S HA 0.091 4.561 4.470 0.000 0.000 0.225 258 S C 1.200 175.961 174.600 0.268 0.000 0.977 258 S CA 0.302 58.655 58.200 0.254 0.000 0.926 258 S CB -0.342 63.083 63.200 0.375 0.000 0.769 258 S HN 0.993 nan 8.310 nan 0.000 0.533 259 V N -1.563 118.505 119.914 0.255 0.000 3.166 259 V HA 0.416 4.536 4.120 0.000 0.000 0.332 259 V C 0.047 176.286 176.094 0.240 0.000 1.434 259 V CA -0.853 61.631 62.300 0.307 0.000 1.121 259 V CB -0.800 31.136 31.823 0.187 0.000 1.062 259 V HN 0.433 nan 8.190 nan 0.000 0.489 260 N N 2.017 120.832 118.700 0.192 0.000 2.422 260 N HA 0.398 5.138 4.740 0.000 0.000 0.264 260 N C -0.722 174.751 175.510 -0.062 0.000 1.063 260 N CA -0.352 52.727 53.050 0.050 0.000 0.959 260 N CB 1.200 39.704 38.487 0.028 0.000 1.087 260 N HN 0.521 nan 8.380 nan 0.000 0.483 261 I N 5.092 125.533 120.570 -0.216 0.000 2.312 261 I HA 0.295 4.465 4.170 0.000 0.000 0.290 261 I C -2.101 173.982 176.117 -0.058 0.000 1.008 261 I CA -2.157 58.871 61.300 -0.453 0.000 1.226 261 I CB 1.486 39.147 38.000 -0.565 0.000 1.371 261 I HN 0.312 nan 8.210 nan 0.000 0.468 262 P HA 0.116 nan 4.420 nan 0.000 0.275 262 P C -0.627 176.734 177.300 0.102 0.000 1.228 262 P CA -0.623 62.573 63.100 0.160 0.000 0.786 262 P CB 0.630 32.388 31.700 0.096 0.000 0.927 263 K N 1.580 122.028 120.400 0.079 0.000 2.472 263 K HA 0.272 4.592 4.320 0.000 0.000 0.280 263 K C 1.384 177.937 176.600 -0.078 0.000 1.028 263 K CA 1.745 57.924 56.287 -0.181 0.000 1.045 263 K CB -0.730 31.510 32.500 -0.434 0.000 0.902 263 K HN 0.771 nan 8.250 nan 0.000 0.478 264 G N 1.457 110.217 108.800 -0.067 0.000 2.313 264 G HA2 -0.314 3.646 3.960 0.000 0.000 0.215 264 G HA3 -0.314 3.646 3.960 0.000 0.000 0.215 264 G C 0.715 175.615 174.900 -0.000 0.000 1.023 264 G CA 0.111 45.191 45.100 -0.033 0.000 0.626 264 G HN 0.801 nan 8.290 nan 0.000 0.503 265 V N -0.542 119.381 119.914 0.014 0.000 3.380 265 V HA 0.577 4.697 4.120 0.000 0.000 0.268 265 V C 0.717 176.850 176.094 0.064 0.000 1.168 265 V CA 0.963 63.297 62.300 0.056 0.000 1.156 265 V CB 0.219 32.108 31.823 0.110 0.000 0.785 265 V HN 0.754 nan 8.190 nan 0.000 0.487 266 V N 1.667 121.593 119.914 0.019 0.000 2.569 266 V HA 0.527 4.647 4.120 0.000 0.000 0.301 266 V C -0.568 175.529 176.094 0.005 0.000 1.044 266 V CA -0.489 61.829 62.300 0.029 0.000 0.874 266 V CB 1.837 33.668 31.823 0.014 0.000 1.002 266 V HN 0.325 nan 8.190 nan 0.000 0.424 267 L N 3.986 125.214 121.223 0.007 0.000 2.365 267 L HA 0.633 4.973 4.340 0.000 0.000 0.273 267 L C 0.836 177.696 176.870 -0.017 0.000 1.000 267 L CA -0.560 54.274 54.840 -0.011 0.000 0.819 267 L CB 2.571 44.625 42.059 -0.008 0.000 1.284 267 L HN 0.806 nan 8.230 nan 0.000 0.418 268 T N -1.761 112.772 114.554 -0.036 0.000 2.667 268 T HA 0.000 4.350 4.350 0.000 0.000 0.305 268 T C 0.894 175.578 174.700 -0.027 0.000 1.022 268 T CA -0.199 61.878 62.100 -0.038 0.000 0.995 268 T CB 0.302 69.134 68.868 -0.061 0.000 1.026 268 T HN 0.737 nan 8.240 nan 0.000 0.527 269 N N -0.926 117.758 118.700 -0.026 0.000 2.370 269 N HA 0.035 4.775 4.740 0.000 0.000 0.198 269 N C 0.663 176.159 175.510 -0.023 0.000 1.156 269 N CA 0.061 53.099 53.050 -0.021 0.000 0.839 269 N CB -0.198 38.279 38.487 -0.018 0.000 0.989 269 N HN 0.833 nan 8.380 nan 0.000 0.468 270 E N -0.822 119.361 120.200 -0.029 0.000 2.501 270 E HA 0.237 4.587 4.350 0.000 0.000 0.201 270 E C 0.396 176.980 176.600 -0.028 0.000 1.016 270 E CA 0.041 56.424 56.400 -0.028 0.000 0.920 270 E CB 0.159 29.840 29.700 -0.032 0.000 1.023 270 E HN 0.439 nan 8.360 nan 0.000 0.474 271 G N 2.133 110.916 108.800 -0.028 0.000 2.143 271 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 271 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 271 G C 0.071 174.950 174.900 -0.034 0.000 0.981 271 G CA 0.062 45.147 45.100 -0.026 0.000 0.665 271 G HN 0.140 nan 8.290 nan 0.000 0.528 272 K N 1.054 121.426 120.400 -0.046 0.000 2.218 272 K HA 0.476 4.796 4.320 0.000 0.000 0.276 272 K C 0.343 176.912 176.600 -0.051 0.000 1.022 272 K CA -0.097 56.156 56.287 -0.057 0.000 0.946 272 K CB 0.798 33.246 32.500 -0.087 0.000 1.000 272 K HN 0.113 nan 8.250 nan 0.000 0.468 273 T N 1.842 116.376 114.554 -0.034 0.000 2.832 273 T HA 0.039 4.390 4.350 0.000 0.000 0.296 273 T C -0.448 174.280 174.700 0.048 0.000 0.968 273 T CA -0.263 61.836 62.100 -0.002 0.000 1.107 273 T CB 0.592 69.444 68.868 -0.025 0.000 0.916 273 T HN 0.461 nan 8.240 nan 0.000 0.517 274 D N 2.519 122.931 120.400 0.019 0.000 2.441 274 D HA 0.417 5.057 4.640 0.000 0.000 0.231 274 D C -0.842 175.469 176.300 0.017 0.000 1.073 274 D CA -0.632 53.346 54.000 -0.037 0.000 0.850 274 D CB 0.292 41.040 40.800 -0.087 0.000 1.062 274 D HN 0.533 nan 8.370 nan 0.000 0.524 275 Y N -0.348 119.865 120.300 -0.144 0.000 2.665 275 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 275 Y C -0.501 175.349 175.900 -0.083 0.000 1.085 275 Y CA -1.400 56.614 58.100 -0.142 0.000 1.096 275 Y CB 0.631 38.965 38.460 -0.210 0.000 1.301 275 Y HN 0.005 nan 8.280 nan 0.000 0.493 276 T N 2.795 117.363 114.554 0.023 0.000 2.776 276 T HA 0.259 4.609 4.350 0.000 0.000 0.292 276 T C 1.158 175.899 174.700 0.069 0.000 0.921 276 T CA 0.014 62.093 62.100 -0.034 0.000 1.038 276 T CB -0.255 68.622 68.868 0.015 0.000 0.910 276 T HN 0.668 nan 8.240 nan 0.000 0.536 277 I N 2.529 123.002 120.570 -0.162 0.000 2.202 277 I HA -0.005 4.166 4.170 0.000 0.000 0.242 277 I C 0.526 176.745 176.117 0.169 0.000 1.091 277 I CA 1.079 62.398 61.300 0.031 0.000 1.368 277 I CB 0.070 38.073 38.000 0.005 0.000 1.058 277 I HN 0.710 nan 8.210 nan 0.000 0.410 278 Y N -2.125 118.181 120.300 0.010 0.000 2.609 278 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 278 Y C -1.092 174.777 175.900 -0.051 0.000 1.129 278 Y CA -1.594 56.477 58.100 -0.049 0.000 1.040 278 Y CB 0.742 39.159 38.460 -0.072 0.000 1.310 278 Y HN -0.342 nan 8.280 nan 0.000 0.460 279 T N 2.501 117.111 114.554 0.094 0.000 2.841 279 T HA 0.663 5.013 4.350 0.000 0.000 0.285 279 T C -0.850 173.926 174.700 0.126 0.000 0.991 279 T CA -0.662 61.376 62.100 -0.103 0.000 0.966 279 T CB 1.159 69.728 68.868 -0.499 0.000 0.962 279 T HN 0.931 nan 8.240 nan 0.000 0.438 280 S N 1.355 117.221 115.700 0.277 0.000 2.632 280 S HA 0.963 5.433 4.470 0.000 0.000 0.289 280 S C -1.011 173.739 174.600 0.251 0.000 1.115 280 S CA -0.990 57.407 58.200 0.327 0.000 0.889 280 S CB 2.104 65.524 63.200 0.366 0.000 1.116 280 S HN 1.144 nan 8.310 nan 0.000 0.486 281 A N 1.175 124.036 122.820 0.068 0.000 2.574 281 A HA 0.838 5.158 4.320 0.000 0.000 0.297 281 A C -1.229 176.341 177.584 -0.024 0.000 1.062 281 A CA -0.769 51.261 52.037 -0.011 0.000 0.686 281 A CB 1.464 20.351 19.000 -0.187 0.000 1.285 281 A HN 0.848 nan 8.150 nan 0.000 0.403 282 M N 0.778 120.434 119.600 0.094 0.000 2.484 282 M HA 0.510 4.990 4.480 0.000 0.000 0.289 282 M C -1.123 175.296 176.300 0.199 0.000 1.206 282 M CA -0.215 55.198 55.300 0.188 0.000 0.892 282 M CB 2.468 35.243 32.600 0.292 0.000 1.712 282 M HN 0.793 nan 8.290 nan 0.000 0.462 283 C N 1.776 121.195 119.300 0.198 0.000 2.369 283 C HA 0.819 5.279 4.460 0.000 0.000 0.322 283 C C 1.361 176.423 174.990 0.121 0.000 1.258 283 C CA -0.104 59.004 59.018 0.150 0.000 1.487 283 C CB 0.463 28.299 27.740 0.160 0.000 2.165 283 C HN 1.049 nan 8.230 nan 0.000 0.483 284 A N 3.633 126.511 122.820 0.098 0.000 1.877 284 A HA -0.134 4.186 4.320 0.000 0.000 0.216 284 A C 1.923 179.538 177.584 0.052 0.000 1.186 284 A CA 1.782 53.862 52.037 0.072 0.000 0.620 284 A CB -0.480 18.552 19.000 0.053 0.000 0.822 284 A HN 0.919 nan 8.150 nan 0.000 0.443 285 Q N 0.380 120.207 119.800 0.046 0.000 2.050 285 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 285 Q C 2.408 178.430 176.000 0.037 0.000 0.980 285 Q CA 2.314 58.137 55.803 0.033 0.000 0.840 285 Q CB -0.388 28.367 28.738 0.028 0.000 0.898 285 Q HN 0.813 nan 8.270 nan 0.000 0.424 286 S N -1.120 114.610 115.700 0.050 0.000 2.503 286 S HA 0.132 4.602 4.470 0.000 0.000 0.217 286 S C 0.288 174.913 174.600 0.043 0.000 0.999 286 S CA 0.183 58.410 58.200 0.045 0.000 0.914 286 S CB 0.225 63.460 63.200 0.059 0.000 0.782 286 S HN 0.193 nan 8.310 nan 0.000 0.520 287 K N 1.088 121.524 120.400 0.059 0.000 3.129 287 K HA -0.100 4.220 4.320 0.000 0.000 0.273 287 K C -1.085 175.541 176.600 0.043 0.000 1.123 287 K CA 0.641 56.968 56.287 0.067 0.000 0.800 287 K CB -2.359 30.175 32.500 0.057 0.000 1.238 287 K HN 0.434 nan 8.250 nan 0.000 0.492 288 N N 0.521 119.226 118.700 0.008 0.000 2.498 288 N HA 0.248 4.988 4.740 0.000 0.000 0.287 288 N C -0.973 174.439 175.510 -0.164 0.000 1.097 288 N CA -0.285 52.667 53.050 -0.163 0.000 0.973 288 N CB 0.674 38.975 38.487 -0.310 0.000 1.153 288 N HN 0.177 nan 8.380 nan 0.000 0.472 289 Y N 2.444 122.541 120.300 -0.338 0.000 2.328 289 Y HA 0.354 4.904 4.550 0.000 0.000 0.333 289 Y C -1.286 174.500 175.900 -0.191 0.000 0.958 289 Y CA -0.740 57.284 58.100 -0.126 0.000 1.167 289 Y CB 0.415 38.873 38.460 -0.002 0.000 1.151 289 Y HN 0.420 nan 8.280 nan 0.000 0.470 290 Y N 6.895 127.049 120.300 -0.244 0.000 2.409 290 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 290 Y C -0.780 175.168 175.900 0.080 0.000 1.033 290 Y CA -1.170 56.893 58.100 -0.061 0.000 1.094 290 Y CB 1.380 39.778 38.460 -0.104 0.000 1.210 290 Y HN 0.519 nan 8.280 nan 0.000 0.456 291 F N -0.138 119.919 119.950 0.179 0.000 2.678 291 F HA 0.799 5.326 4.527 0.000 0.000 0.308 291 F C -1.781 174.047 175.800 0.047 0.000 1.118 291 F CA -1.629 56.450 58.000 0.131 0.000 0.959 291 F CB 1.671 40.724 39.000 0.089 0.000 1.305 291 F HN 0.421 nan 8.300 nan 0.000 0.443 292 K N 2.064 122.467 120.400 0.005 0.000 2.435 292 K HA 0.824 5.144 4.320 0.000 0.000 0.251 292 K C -2.219 174.340 176.600 -0.069 0.000 0.954 292 K CA -0.969 55.227 56.287 -0.152 0.000 0.820 292 K CB 2.497 34.864 32.500 -0.221 0.000 1.292 292 K HN 0.576 nan 8.250 nan 0.000 0.436 293 L N 1.435 122.594 121.223 -0.106 0.000 2.304 293 L HA 0.319 4.659 4.340 0.000 0.000 0.268 293 L C 1.147 178.007 176.870 -0.016 0.000 1.010 293 L CA -0.849 53.937 54.840 -0.089 0.000 0.813 293 L CB 0.607 42.559 42.059 -0.178 0.000 1.315 293 L HN 0.805 nan 8.230 nan 0.000 0.445 294 Y N 0.484 120.774 120.300 -0.017 0.000 2.114 294 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 294 Y C 1.584 177.487 175.900 0.005 0.000 1.165 294 Y CA 2.202 60.323 58.100 0.035 0.000 1.148 294 Y CB 0.225 38.780 38.460 0.158 0.000 0.972 294 Y HN 0.654 nan 8.280 nan 0.000 0.504 295 D N -0.387 120.120 120.400 0.178 0.000 2.340 295 D HA -0.016 4.624 4.640 0.000 0.000 0.220 295 D C -0.283 176.018 176.300 0.000 0.000 1.039 295 D CA 0.491 54.545 54.000 0.091 0.000 0.866 295 D CB -0.179 40.710 40.800 0.148 0.000 0.913 295 D HN 0.199 nan 8.370 nan 0.000 0.523 296 N N -0.115 118.560 118.700 -0.042 0.000 2.533 296 N HA -0.012 4.728 4.740 0.000 0.000 0.289 296 N C 0.061 175.508 175.510 -0.105 0.000 1.103 296 N CA -0.222 52.790 53.050 -0.063 0.000 0.877 296 N CB 1.760 40.219 38.487 -0.047 0.000 1.419 296 N HN -0.344 nan 8.380 nan 0.000 0.517 297 S N 2.469 118.106 115.700 -0.106 0.000 2.522 297 S HA 0.100 4.570 4.470 0.000 0.000 0.227 297 S C 0.724 175.263 174.600 -0.103 0.000 0.986 297 S CA 0.184 58.313 58.200 -0.118 0.000 0.929 297 S CB 0.012 63.151 63.200 -0.103 0.000 0.769 297 S HN 0.542 nan 8.310 nan 0.000 0.529 298 R N 1.358 121.800 120.500 -0.097 0.000 2.389 298 R HA 0.308 4.648 4.340 0.000 0.000 0.295 298 R C -0.712 175.511 176.300 -0.128 0.000 1.075 298 R CA -0.275 55.771 56.100 -0.090 0.000 1.005 298 R CB 0.320 30.573 30.300 -0.078 0.000 0.987 298 R HN 0.345 nan 8.270 nan 0.000 0.452 299 I N 2.857 123.376 120.570 -0.084 0.000 2.496 299 I HA 0.040 4.210 4.170 0.000 0.000 0.285 299 I C 0.208 176.221 176.117 -0.172 0.000 1.080 299 I CA 0.366 61.615 61.300 -0.084 0.000 1.404 299 I CB 1.539 39.575 38.000 0.059 0.000 1.403 299 I HN 0.534 nan 8.210 nan 0.000 0.539 300 S N 4.512 119.970 115.700 -0.404 0.000 2.549 300 S HA 0.816 5.286 4.470 0.000 0.000 0.297 300 S C -0.352 174.085 174.600 -0.271 0.000 1.115 300 S CA -0.672 57.264 58.200 -0.440 0.000 1.059 300 S CB 1.885 64.642 63.200 -0.738 0.000 1.046 300 S HN 0.725 nan 8.310 nan 0.000 0.506 301 A N 2.026 124.752 122.820 -0.156 0.000 2.414 301 A HA 0.823 5.143 4.320 0.000 0.000 0.306 301 A C -1.228 176.236 177.584 -0.201 0.000 1.054 301 A CA -0.626 51.295 52.037 -0.192 0.000 0.724 301 A CB 1.211 20.067 19.000 -0.240 0.000 1.267 301 A HN 0.603 nan 8.150 nan 0.000 0.418 302 V N 1.224 121.015 119.914 -0.205 0.000 2.588 302 V HA 0.586 4.706 4.120 0.000 0.000 0.304 302 V C 0.146 176.129 176.094 -0.186 0.000 1.042 302 V CA -0.495 61.640 62.300 -0.274 0.000 0.877 302 V CB 2.025 33.643 31.823 -0.342 0.000 0.996 302 V HN 0.934 nan 8.190 nan 0.000 0.425 303 S N 3.546 119.152 115.700 -0.157 0.000 2.429 303 S HA 0.362 4.832 4.470 0.000 0.000 0.302 303 S C 0.631 175.213 174.600 -0.029 0.000 1.115 303 S CA -0.545 57.605 58.200 -0.084 0.000 1.095 303 S CB 1.059 64.221 63.200 -0.063 0.000 0.987 303 S HN 0.682 nan 8.310 nan 0.000 0.474 304 L N 6.228 127.452 121.223 0.001 0.000 2.056 304 L HA 0.096 4.436 4.340 0.000 0.000 0.207 304 L C 1.814 178.699 176.870 0.026 0.000 1.078 304 L CA 1.885 56.740 54.840 0.024 0.000 0.749 304 L CB -0.457 41.629 42.059 0.045 0.000 0.901 304 L HN 0.681 nan 8.230 nan 0.000 0.433 305 M N -0.698 118.915 119.600 0.022 0.000 2.619 305 M HA 0.119 4.599 4.480 0.000 0.000 0.251 305 M C 2.140 178.453 176.300 0.022 0.000 1.106 305 M CA 1.007 56.321 55.300 0.023 0.000 1.086 305 M CB -1.676 30.937 32.600 0.022 0.000 1.465 305 M HN 0.411 nan 8.290 nan 0.000 0.506 306 A N -0.075 122.758 122.820 0.021 0.000 2.119 306 A HA -0.013 4.307 4.320 0.000 0.000 0.217 306 A C 1.183 178.790 177.584 0.037 0.000 1.153 306 A CA 0.773 52.825 52.037 0.025 0.000 0.692 306 A CB -0.072 18.942 19.000 0.022 0.000 0.799 306 A HN 0.319 nan 8.150 nan 0.000 0.458 307 E N 0.086 120.312 120.200 0.044 0.000 2.292 307 E HA 0.092 4.442 4.350 0.000 0.000 0.258 307 E C -0.549 176.065 176.600 0.024 0.000 1.115 307 E CA -0.726 55.700 56.400 0.043 0.000 0.929 307 E CB 0.250 29.982 29.700 0.054 0.000 1.161 307 E HN 0.433 nan 8.360 nan 0.000 0.453 308 N N 1.603 120.312 118.700 0.015 0.000 2.415 308 N HA -0.023 4.717 4.740 0.000 0.000 0.250 308 N C 0.340 175.852 175.510 0.003 0.000 1.127 308 N CA -0.379 52.676 53.050 0.009 0.000 0.945 308 N CB 0.267 38.756 38.487 0.004 0.000 1.196 308 N HN 0.110 nan 8.380 nan 0.000 0.499 309 L N 3.482 124.712 121.223 0.011 0.000 2.549 309 L HA -0.063 4.277 4.340 0.000 0.000 0.230 309 L C 0.949 177.828 176.870 0.014 0.000 1.162 309 L CA 1.272 56.119 54.840 0.012 0.000 0.834 309 L CB -0.678 41.401 42.059 0.032 0.000 0.947 309 L HN 0.607 nan 8.230 nan 0.000 0.452 310 N N -2.044 116.664 118.700 0.013 0.000 2.230 310 N HA 0.033 4.773 4.740 0.000 0.000 0.202 310 N C 0.537 176.054 175.510 0.013 0.000 1.119 310 N CA -0.069 52.990 53.050 0.015 0.000 0.851 310 N CB 0.364 38.859 38.487 0.014 0.000 0.990 310 N HN 0.121 nan 8.380 nan 0.000 0.497 311 S N 0.535 116.238 115.700 0.005 0.000 2.559 311 S HA -0.079 4.391 4.470 0.000 0.000 0.282 311 S C 1.177 175.792 174.600 0.026 0.000 1.336 311 S CA 0.052 58.253 58.200 0.002 0.000 1.037 311 S CB 0.768 63.956 63.200 -0.019 0.000 0.853 311 S HN 0.286 nan 8.310 nan 0.000 0.523 312 Q N 1.607 121.425 119.800 0.030 0.000 2.398 312 Q HA 0.228 4.568 4.340 0.000 0.000 0.204 312 Q C -0.196 175.881 176.000 0.129 0.000 0.932 312 Q CA 0.383 56.222 55.803 0.060 0.000 0.916 312 Q CB 0.133 28.885 28.738 0.022 0.000 1.024 312 Q HN 0.647 nan 8.270 nan 0.000 0.504 313 D N 0.137 120.580 120.400 0.072 0.000 2.414 313 D HA 0.271 4.911 4.640 0.000 0.000 0.241 313 D C -0.620 175.627 176.300 -0.090 0.000 1.008 313 D CA -0.720 53.321 54.000 0.068 0.000 1.001 313 D CB 1.761 42.563 40.800 0.002 0.000 1.277 313 D HN -0.101 nan 8.370 nan 0.000 0.538 314 L N 0.924 122.026 121.223 -0.201 0.000 2.456 314 L HA 0.180 4.520 4.340 0.000 0.000 0.272 314 L C 0.040 176.767 176.870 -0.238 0.000 1.189 314 L CA 0.325 54.962 54.840 -0.338 0.000 0.846 314 L CB 0.019 41.871 42.059 -0.345 0.000 1.111 314 L HN 0.247 nan 8.230 nan 0.000 0.475 315 I N 2.350 122.771 120.570 -0.248 0.000 2.355 315 I HA 0.370 4.540 4.170 0.000 0.000 0.288 315 I C 0.123 176.045 176.117 -0.325 0.000 0.999 315 I CA -0.244 60.894 61.300 -0.271 0.000 1.163 315 I CB 1.465 39.343 38.000 -0.203 0.000 1.316 315 I HN 0.656 nan 8.210 nan 0.000 0.454 316 T N 2.263 116.564 114.554 -0.422 0.000 2.887 316 T HA 0.739 5.089 4.350 0.000 0.000 0.288 316 T C -0.728 173.650 174.700 -0.537 0.000 1.021 316 T CA -0.674 61.223 62.100 -0.339 0.000 1.000 316 T CB 1.334 70.065 68.868 -0.228 0.000 1.034 316 T HN 0.121 nan 8.240 nan 0.000 0.467 317 F N 0.527 120.452 119.950 -0.041 0.000 2.493 317 F HA 0.611 5.138 4.527 0.000 0.000 0.329 317 F C 0.421 176.265 175.800 0.073 0.000 1.126 317 F CA -1.051 56.971 58.000 0.037 0.000 0.937 317 F CB 2.038 41.096 39.000 0.096 0.000 1.146 317 F HN 0.575 nan 8.300 nan 0.000 0.442 318 E N 1.661 122.011 120.200 0.250 0.000 2.319 318 E HA 0.240 4.590 4.350 0.000 0.000 0.268 318 E C -1.133 175.732 176.600 0.442 0.000 1.050 318 E CA -0.413 56.127 56.400 0.234 0.000 0.878 318 E CB 0.681 30.459 29.700 0.130 0.000 1.066 318 E HN 0.354 nan 8.360 nan 0.000 0.406 319 W N 1.590 122.974 121.300 0.139 0.000 2.170 319 W HA 0.118 4.778 4.660 0.000 0.000 0.342 319 W C 0.047 176.672 176.519 0.177 0.000 1.294 319 W CA -0.015 57.449 57.345 0.198 0.000 1.246 319 W CB 0.281 29.824 29.460 0.137 0.000 1.156 319 W HN 0.383 nan 8.180 nan 0.000 0.572 320 D N 2.002 122.599 120.400 0.329 0.000 2.458 320 D HA 0.184 4.824 4.640 0.000 0.000 0.258 320 D C 0.514 176.905 176.300 0.152 0.000 1.134 320 D CA -0.371 53.748 54.000 0.199 0.000 0.915 320 D CB 0.234 41.115 40.800 0.134 0.000 1.028 320 D HN 0.238 nan 8.370 nan 0.000 0.508 321 R N 2.368 122.984 120.500 0.193 0.000 2.526 321 R HA 0.059 4.399 4.340 0.000 0.000 0.223 321 R C 0.072 176.440 176.300 0.114 0.000 1.250 321 R CA 0.269 56.470 56.100 0.169 0.000 1.227 321 R CB -0.016 30.423 30.300 0.232 0.000 1.109 321 R HN 0.161 nan 8.270 nan 0.000 0.499 322 K N 0.268 120.717 120.400 0.081 0.000 2.426 322 K HA 0.092 4.412 4.320 0.000 0.000 0.254 322 K C -0.922 175.695 176.600 0.029 0.000 0.936 322 K CA -0.809 55.511 56.287 0.056 0.000 0.801 322 K CB 1.485 34.019 32.500 0.057 0.000 1.139 322 K HN -0.263 nan 8.250 nan 0.000 0.424 323 Q N 2.898 122.709 119.800 0.018 0.000 2.292 323 Q HA -0.069 4.271 4.340 0.000 0.000 0.290 323 Q C -0.870 175.126 176.000 -0.006 0.000 1.161 323 Q CA 0.719 56.519 55.803 -0.005 0.000 0.974 323 Q CB 0.204 28.936 28.738 -0.010 0.000 1.136 323 Q HN 0.457 nan 8.270 nan 0.000 0.398 324 D N 4.993 125.384 120.400 -0.016 0.000 2.498 324 D HA 0.090 4.730 4.640 0.000 0.000 0.229 324 D C -0.574 175.715 176.300 -0.018 0.000 1.188 324 D CA -0.082 53.910 54.000 -0.014 0.000 1.028 324 D CB -0.370 40.418 40.800 -0.021 0.000 1.087 324 D HN 0.552 nan 8.370 nan 0.000 0.510 325 I N 2.340 122.903 120.570 -0.011 0.000 2.428 325 I HA 0.111 4.281 4.170 0.000 0.000 0.289 325 I C 0.860 176.971 176.117 -0.009 0.000 1.019 325 I CA -0.603 60.690 61.300 -0.012 0.000 1.351 325 I CB 1.052 39.047 38.000 -0.009 0.000 1.412 325 I HN 0.031 nan 8.210 nan 0.000 0.513 326 K N 6.615 127.009 120.400 -0.010 0.000 2.262 326 K HA 0.190 4.510 4.320 0.000 0.000 0.282 326 K C -0.623 175.974 176.600 -0.006 0.000 1.066 326 K CA -0.592 55.690 56.287 -0.008 0.000 0.901 326 K CB 0.661 33.155 32.500 -0.009 0.000 1.089 326 K HN 0.417 nan 8.250 nan 0.000 0.476 327 Q N 5.469 125.268 119.800 -0.003 0.000 2.307 327 Q HA 0.077 4.417 4.340 0.000 0.000 0.259 327 Q C 0.548 176.546 176.000 -0.002 0.000 0.998 327 Q CA -0.061 55.740 55.803 -0.002 0.000 0.923 327 Q CB 1.132 29.870 28.738 -0.000 0.000 1.196 327 Q HN 0.756 nan 8.270 nan 0.000 0.416 328 L N 0.903 122.124 121.223 -0.003 0.000 2.341 328 L HA -0.008 4.332 4.340 0.000 0.000 0.214 328 L C 0.435 177.304 176.870 -0.002 0.000 1.115 328 L CA 0.701 55.539 54.840 -0.003 0.000 0.820 328 L CB -0.004 42.052 42.059 -0.004 0.000 0.944 328 L HN 0.488 nan 8.230 nan 0.000 0.452 329 N N -0.870 117.829 118.700 -0.001 0.000 3.002 329 N HA 0.163 4.903 4.740 0.000 0.000 0.331 329 N C -0.583 174.927 175.510 0.000 0.000 1.384 329 N CA -0.556 52.494 53.050 -0.001 0.000 0.780 329 N CB 0.663 39.150 38.487 -0.001 0.000 1.492 329 N HN -0.170 nan 8.380 nan 0.000 0.608 330 Q N 1.176 120.977 119.800 0.001 0.000 2.553 330 Q HA 0.373 4.713 4.340 0.000 0.000 0.221 330 Q C -1.335 174.665 176.000 0.001 0.000 1.219 330 Q CA -0.272 55.532 55.803 0.001 0.000 0.955 330 Q CB -0.300 28.439 28.738 0.002 0.000 1.399 330 Q HN 0.281 nan 8.270 nan 0.000 0.551 331 V N 3.450 123.364 119.914 0.001 0.000 2.644 331 V HA 0.326 4.446 4.120 0.000 0.000 0.295 331 V C 0.459 176.554 176.094 0.002 0.000 1.053 331 V CA -0.939 61.361 62.300 0.001 0.000 0.987 331 V CB 1.477 33.300 31.823 -0.000 0.000 1.006 331 V HN 0.725 nan 8.190 nan 0.000 0.472 332 N N 0.000 118.701 118.700 0.002 0.000 1.763 332 N HA 0.000 4.740 4.740 0.000 0.000 0.220 332 N CA 0.000 53.052 53.050 0.003 0.000 0.885 332 N CB 0.000 38.489 38.487 0.003 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667