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 1u0u_1_A DATA FIRST_RESID 5 DATA SEQUENCE DFEGFRKLQR ADGFASILAI GTANPPNAVD QSTYPDFYFR ITGNEHNTEL DATA SEQUENCE KDKFKRICER SAIKQRYMYL TEEILKKNPD VCAFVEVPSL DARQAMLAME DATA SEQUENCE VPRLAKEAAE KAIQEWGQSK SGITHLIFCS TTTPDLPGAD FEVAKLLGLH DATA SEQUENCE PSVKRVGVFQ HGCFAGGTVL RMAKDLAENN RGARVLVICS ETTAVTFRGP DATA SEQUENCE SETHLDSLVG QALFGDGASA LIVGADPIPQ VEKACFEIVW TAQTVVPNSE DATA SEQUENCE GAIGGKVREV GLTFQLKGAV PDLISANIEN CMVEAFSQFK ISDWNKLFWV DATA SEQUENCE VHPGGRAILD RVEAKLNLDP TKLIPTRHVM SEYGNMSSAC VHFILDQTRK DATA SEQUENCE ASLQNGCSTT GEGLEMGVLF GFGPGLTIET VVLKSVPIQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.225 176.300 -0.125 0.000 2.045 5 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 5 D CB 0.000 40.582 40.800 -0.363 0.000 0.688 6 F N 1.809 121.786 119.950 0.044 0.000 2.269 6 F HA 0.099 6.166 4.527 2.567 0.000 0.301 6 F C 2.156 178.030 175.800 0.122 0.000 1.082 6 F CA 1.465 59.520 58.000 0.092 0.000 1.360 6 F CB 0.010 39.038 39.000 0.047 0.000 1.041 6 F HN 0.143 nan 8.300 nan 0.000 0.512 7 E N 0.215 120.556 120.200 0.234 0.000 2.472 7 E HA -0.093 5.797 4.350 2.567 0.000 0.200 7 E C 2.194 178.869 176.600 0.124 0.000 1.046 7 E CA 0.824 57.316 56.400 0.154 0.000 0.871 7 E CB -0.185 29.576 29.700 0.102 0.000 0.806 7 E HN 0.422 nan 8.360 nan 0.000 0.533 8 G N -0.205 108.676 108.800 0.134 0.000 2.651 8 G HA2 -0.137 5.363 3.960 2.567 0.000 0.207 8 G HA3 -0.137 5.363 3.960 2.567 0.000 0.207 8 G C 1.077 176.061 174.900 0.142 0.000 1.131 8 G CA -0.145 45.016 45.100 0.100 0.000 0.816 8 G HN 0.318 nan 8.290 nan 0.000 0.534 9 F N 1.766 121.741 119.950 0.043 0.000 2.171 9 F HA 0.105 6.172 4.527 2.567 0.000 0.300 9 F C 2.649 178.498 175.800 0.080 0.000 1.090 9 F CA 1.149 59.187 58.000 0.063 0.000 1.293 9 F CB 0.147 39.219 39.000 0.120 0.000 1.013 9 F HN -0.076 nan 8.300 nan 0.000 0.486 10 R N 0.904 121.509 120.500 0.175 0.000 2.066 10 R HA -0.113 5.767 4.340 2.567 0.000 0.232 10 R C 2.198 178.482 176.300 -0.026 0.000 1.131 10 R CA 1.609 57.743 56.100 0.056 0.000 0.955 10 R CB -0.565 29.806 30.300 0.118 0.000 0.851 10 R HN 0.311 nan 8.270 nan 0.000 0.432 11 K N 0.234 120.637 120.400 0.005 0.000 2.147 11 K HA -0.079 5.781 4.320 2.567 0.000 0.205 11 K C 2.115 178.686 176.600 -0.048 0.000 1.049 11 K CA 0.901 57.179 56.287 -0.015 0.000 0.936 11 K CB -0.040 32.462 32.500 0.005 0.000 0.722 11 K HN 0.143 nan 8.250 nan 0.000 0.446 12 L N 0.499 121.675 121.223 -0.078 0.000 2.307 12 L HA -0.075 5.805 4.340 2.567 0.000 0.211 12 L C 2.597 179.371 176.870 -0.161 0.000 1.099 12 L CA 0.563 55.343 54.840 -0.101 0.000 0.816 12 L CB 0.014 42.021 42.059 -0.087 0.000 0.952 12 L HN 0.242 nan 8.230 nan 0.000 0.455 13 Q N 1.182 120.827 119.800 -0.258 0.000 2.230 13 Q HA -0.111 5.769 4.340 2.567 0.000 0.202 13 Q C 0.758 176.672 176.000 -0.143 0.000 0.963 13 Q CA 0.439 56.070 55.803 -0.286 0.000 0.866 13 Q CB 0.311 28.776 28.738 -0.455 0.000 0.931 13 Q HN 0.431 nan 8.270 nan 0.000 0.452 14 R N -0.556 119.883 120.500 -0.102 0.000 2.598 14 R HA 0.695 6.575 4.340 2.567 0.000 0.279 14 R C -0.849 175.421 176.300 -0.050 0.000 0.984 14 R CA -0.280 55.782 56.100 -0.063 0.000 0.999 14 R CB 1.102 31.373 30.300 -0.048 0.000 1.114 14 R HN 0.001 nan 8.270 nan 0.000 0.493 15 A N 1.249 124.046 122.820 -0.039 0.000 2.304 15 A HA 0.181 6.041 4.320 2.567 0.000 0.271 15 A C -0.088 177.474 177.584 -0.037 0.000 1.091 15 A CA -0.628 51.390 52.037 -0.030 0.000 0.812 15 A CB 0.415 19.403 19.000 -0.020 0.000 1.056 15 A HN 0.926 nan 8.150 nan 0.000 0.489 16 D N 1.012 121.389 120.400 -0.037 0.000 2.202 16 D HA 0.087 6.267 4.640 2.567 0.000 0.214 16 D C 1.484 177.733 176.300 -0.085 0.000 0.967 16 D CA 1.549 55.516 54.000 -0.055 0.000 0.871 16 D CB -0.590 40.184 40.800 -0.045 0.000 1.020 16 D HN 0.631 nan 8.370 nan 0.000 0.474 17 G N -0.379 108.385 108.800 -0.061 0.000 2.485 17 G HA2 0.327 5.827 3.960 2.567 0.000 0.260 17 G HA3 0.327 5.827 3.960 2.567 0.000 0.260 17 G C -0.526 174.342 174.900 -0.052 0.000 1.459 17 G CA -0.566 44.485 45.100 -0.081 0.000 1.060 17 G HN 0.071 nan 8.290 nan 0.000 0.546 18 F N 0.634 120.586 119.950 0.002 0.000 2.394 18 F HA 0.495 6.562 4.527 2.567 0.000 0.340 18 F C 1.068 176.864 175.800 -0.007 0.000 1.105 18 F CA -0.872 57.129 58.000 0.002 0.000 1.124 18 F CB 1.514 40.520 39.000 0.009 0.000 1.145 18 F HN 0.496 nan 8.300 nan 0.000 0.505 19 A N 3.204 126.172 122.820 0.246 0.000 2.546 19 A HA 0.381 6.242 4.320 2.567 0.000 0.243 19 A C -0.367 177.252 177.584 0.059 0.000 1.063 19 A CA 0.157 52.245 52.037 0.085 0.000 0.757 19 A CB -0.092 18.925 19.000 0.029 0.000 0.991 19 A HN 0.671 nan 8.150 nan 0.000 0.503 20 S N 1.561 117.280 115.700 0.033 0.000 2.549 20 S HA 0.546 6.556 4.470 2.567 0.000 0.280 20 S C -0.499 174.105 174.600 0.006 0.000 1.109 20 S CA -0.669 57.551 58.200 0.032 0.000 0.905 20 S CB 1.234 64.463 63.200 0.049 0.000 1.081 20 S HN 0.529 nan 8.310 nan 0.000 0.477 21 I N 2.916 123.508 120.570 0.038 0.000 2.379 21 I HA 0.170 5.880 4.170 2.567 0.000 0.290 21 I C 0.580 176.696 176.117 -0.002 0.000 1.063 21 I CA 0.090 61.407 61.300 0.028 0.000 1.351 21 I CB 0.007 38.101 38.000 0.157 0.000 1.410 21 I HN 0.682 nan 8.210 nan 0.000 0.505 22 L N 5.311 126.502 121.223 -0.054 0.000 2.693 22 L HA 0.479 6.359 4.340 2.567 0.000 0.235 22 L C 0.553 177.423 176.870 0.000 0.000 1.127 22 L CA 0.050 54.879 54.840 -0.017 0.000 0.914 22 L CB 0.188 42.241 42.059 -0.011 0.000 1.193 22 L HN 0.741 nan 8.230 nan 0.000 0.502 23 A N 0.662 123.453 122.820 -0.048 0.000 2.590 23 A HA 0.699 6.559 4.320 2.567 0.000 0.296 23 A C -1.510 176.045 177.584 -0.049 0.000 1.050 23 A CA -0.379 51.645 52.037 -0.021 0.000 0.697 23 A CB 1.064 20.076 19.000 0.020 0.000 1.277 23 A HN 0.033 nan 8.150 nan 0.000 0.411 24 I N 1.353 121.904 120.570 -0.033 0.000 2.534 24 I HA 0.609 6.320 4.170 2.567 0.000 0.288 24 I C 0.447 176.512 176.117 -0.087 0.000 1.077 24 I CA -0.550 60.713 61.300 -0.062 0.000 1.051 24 I CB 2.399 40.386 38.000 -0.022 0.000 1.234 24 I HN 0.875 nan 8.210 nan 0.000 0.425 25 G N 3.049 111.777 108.800 -0.121 0.000 2.481 25 G HA2 0.757 6.257 3.960 2.567 0.000 0.315 25 G HA3 0.757 6.257 3.960 2.567 0.000 0.315 25 G C -1.141 173.629 174.900 -0.217 0.000 1.231 25 G CA -0.367 44.654 45.100 -0.131 0.000 0.968 25 G HN 0.415 nan 8.290 nan 0.000 0.482 26 T N -0.420 113.977 114.554 -0.260 0.000 2.909 26 T HA 0.749 6.639 4.350 2.567 0.000 0.299 26 T C -0.595 173.990 174.700 -0.192 0.000 1.073 26 T CA -0.025 61.827 62.100 -0.414 0.000 0.999 26 T CB 1.759 70.086 68.868 -0.901 0.000 1.098 26 T HN 1.201 nan 8.240 nan 0.000 0.477 27 A N 3.064 125.850 122.820 -0.057 0.000 2.515 27 A HA 0.890 6.751 4.320 2.567 0.000 0.298 27 A C -1.194 176.442 177.584 0.086 0.000 1.059 27 A CA -0.846 51.201 52.037 0.016 0.000 0.698 27 A CB 1.412 20.426 19.000 0.023 0.000 1.289 27 A HN 0.812 nan 8.150 nan 0.000 0.404 28 N N 0.520 119.223 118.700 0.006 0.000 2.331 28 N HA 0.642 6.922 4.740 2.567 0.000 0.280 28 N C -3.178 172.336 175.510 0.007 0.000 1.155 28 N CA -1.120 51.903 53.050 -0.046 0.000 0.822 28 N CB 2.501 40.739 38.487 -0.415 0.000 1.619 28 N HN 0.376 nan 8.380 nan 0.000 0.476 29 P HA 0.160 nan 4.420 nan 0.000 0.269 29 P C -1.894 175.546 177.300 0.232 0.000 1.209 29 P CA -0.898 62.318 63.100 0.192 0.000 0.776 29 P CB 0.462 32.314 31.700 0.253 0.000 0.876 30 P HA -0.227 nan 4.420 nan 0.000 0.214 30 P C 0.189 177.608 177.300 0.198 0.000 1.172 30 P CA 1.409 64.608 63.100 0.164 0.000 0.925 30 P CB -0.369 31.392 31.700 0.100 0.000 0.793 31 N N 0.125 118.904 118.700 0.132 0.000 2.347 31 N HA 0.097 6.377 4.740 2.567 0.000 0.278 31 N C -0.784 174.757 175.510 0.051 0.000 1.367 31 N CA 0.167 53.255 53.050 0.064 0.000 0.898 31 N CB -0.432 38.065 38.487 0.016 0.000 1.203 31 N HN 0.008 nan 8.380 nan 0.000 0.491 32 A N 3.632 126.418 122.820 -0.056 0.000 2.252 32 A HA 0.467 6.327 4.320 2.567 0.000 0.309 32 A C -0.155 177.282 177.584 -0.246 0.000 1.285 32 A CA -0.776 51.071 52.037 -0.317 0.000 0.900 32 A CB 0.346 19.163 19.000 -0.305 0.000 1.157 32 A HN 0.621 nan 8.150 nan 0.000 0.536 33 V N 0.541 120.297 119.914 -0.264 0.000 2.435 33 V HA 0.561 6.221 4.120 2.567 0.000 0.290 33 V C -0.864 175.131 176.094 -0.166 0.000 1.030 33 V CA -0.947 61.254 62.300 -0.165 0.000 0.881 33 V CB 1.484 33.244 31.823 -0.105 0.000 0.983 33 V HN 0.648 nan 8.190 nan 0.000 0.445 34 D N 3.581 123.928 120.400 -0.088 0.000 2.249 34 D HA 0.251 6.431 4.640 2.567 0.000 0.246 34 D C 0.808 177.115 176.300 0.012 0.000 1.114 34 D CA 0.000 53.961 54.000 -0.066 0.000 0.854 34 D CB 2.052 42.823 40.800 -0.047 0.000 1.132 34 D HN 0.812 nan 8.370 nan 0.000 0.461 35 Q N 1.442 121.226 119.800 -0.027 0.000 2.297 35 Q HA -0.146 5.734 4.340 2.567 0.000 0.208 35 Q C 1.391 177.444 176.000 0.088 0.000 0.981 35 Q CA 1.360 57.175 55.803 0.020 0.000 0.876 35 Q CB 0.088 28.793 28.738 -0.054 0.000 0.921 35 Q HN 0.316 nan 8.270 nan 0.000 0.446 36 S N -1.132 114.601 115.700 0.055 0.000 2.368 36 S HA -0.082 5.928 4.470 2.567 0.000 0.224 36 S C 1.378 176.047 174.600 0.114 0.000 1.029 36 S CA 1.564 59.800 58.200 0.060 0.000 0.988 36 S CB -0.097 63.118 63.200 0.025 0.000 0.838 36 S HN 0.519 nan 8.310 nan 0.000 0.462 37 T N 0.191 114.831 114.554 0.143 0.000 3.122 37 T HA 0.185 6.075 4.350 2.567 0.000 0.250 37 T C 0.950 175.845 174.700 0.326 0.000 1.067 37 T CA -0.177 62.032 62.100 0.181 0.000 0.966 37 T CB -0.112 68.827 68.868 0.118 0.000 1.002 37 T HN 0.357 nan 8.240 nan 0.000 0.542 38 Y N 2.650 123.098 120.300 0.245 0.000 2.314 38 Y HA 0.070 6.144 4.550 2.540 0.000 0.293 38 Y C -1.113 175.106 175.900 0.532 0.000 1.129 38 Y CA 0.281 58.631 58.100 0.416 0.000 1.201 38 Y CB -0.867 37.805 38.460 0.353 0.000 0.999 38 Y HN 0.185 nan 8.280 nan 0.000 0.541 39 P HA -0.132 nan 4.420 nan 0.000 0.214 39 P C 1.287 178.767 177.300 0.300 0.000 1.162 39 P CA 2.190 65.581 63.100 0.485 0.000 0.879 39 P CB 0.111 32.014 31.700 0.338 0.000 0.786 40 D N -1.352 119.173 120.400 0.209 0.000 2.084 40 D HA -0.166 6.014 4.640 2.567 0.000 0.194 40 D C 1.772 178.171 176.300 0.165 0.000 0.990 40 D CA 1.062 55.152 54.000 0.150 0.000 0.826 40 D CB -1.047 39.829 40.800 0.127 0.000 0.971 40 D HN 0.077 nan 8.370 nan 0.000 0.453 41 F N 0.964 120.947 119.950 0.056 0.000 2.095 41 F HA -0.285 5.791 4.527 2.582 0.000 0.298 41 F C 2.346 178.106 175.800 -0.067 0.000 1.104 41 F CA 1.204 59.208 58.000 0.007 0.000 1.232 41 F CB -0.824 38.201 39.000 0.042 0.000 0.987 41 F HN -0.043 nan 8.300 nan 0.000 0.475 42 Y N -0.176 119.758 120.300 -0.611 0.000 2.165 42 Y HA -0.263 5.795 4.550 2.514 0.000 0.286 42 Y C 1.993 177.545 175.900 -0.581 0.000 1.155 42 Y CA 2.011 59.616 58.100 -0.824 0.000 1.164 42 Y CB -1.047 36.853 38.460 -0.933 0.000 0.978 42 Y HN 0.098 nan 8.280 nan 0.000 0.513 43 F N -0.207 119.428 119.950 -0.525 0.000 2.456 43 F HA 0.018 6.105 4.527 2.599 0.000 0.298 43 F C 2.636 178.192 175.800 -0.407 0.000 1.104 43 F CA 1.221 58.916 58.000 -0.508 0.000 1.435 43 F CB -0.412 38.408 39.000 -0.300 0.000 1.078 43 F HN -0.044 nan 8.300 nan 0.000 0.546 44 R N 0.208 120.592 120.500 -0.193 0.000 2.052 44 R HA -0.098 5.782 4.340 2.567 0.000 0.226 44 R C 2.229 178.386 176.300 -0.238 0.000 1.145 44 R CA 1.009 57.018 56.100 -0.153 0.000 0.952 44 R CB -0.593 29.677 30.300 -0.051 0.000 0.847 44 R HN 0.104 nan 8.270 nan 0.000 0.431 45 I N 2.054 122.395 120.570 -0.381 0.000 2.657 45 I HA -0.189 5.521 4.170 2.567 0.000 0.261 45 I C 1.389 177.329 176.117 -0.294 0.000 1.212 45 I CA 1.823 62.913 61.300 -0.350 0.000 1.453 45 I CB -0.671 36.959 38.000 -0.615 0.000 1.092 45 I HN 0.394 nan 8.210 nan 0.000 0.452 46 T N -3.058 111.246 114.554 -0.416 0.000 3.069 46 T HA 0.309 6.199 4.350 2.567 0.000 0.252 46 T C 1.354 175.870 174.700 -0.306 0.000 1.053 46 T CA 0.340 62.200 62.100 -0.400 0.000 0.964 46 T CB 0.089 68.536 68.868 -0.702 0.000 1.005 46 T HN 0.442 nan 8.240 nan 0.000 0.532 47 G N 2.225 110.879 108.800 -0.243 0.000 2.221 47 G HA2 -0.245 5.255 3.960 2.567 0.000 0.265 47 G HA3 -0.245 5.255 3.960 2.567 0.000 0.265 47 G C 0.247 175.014 174.900 -0.223 0.000 1.041 47 G CA 0.072 45.078 45.100 -0.157 0.000 0.807 47 G HN 0.572 nan 8.290 nan 0.000 0.502 48 N N -0.377 118.114 118.700 -0.349 0.000 2.480 48 N HA 0.186 6.466 4.740 2.567 0.000 0.281 48 N C 1.175 176.520 175.510 -0.276 0.000 1.381 48 N CA -0.194 52.571 53.050 -0.476 0.000 0.903 48 N CB 0.711 38.894 38.487 -0.507 0.000 1.274 48 N HN 0.310 nan 8.380 nan 0.000 0.505 49 E N 0.465 120.511 120.200 -0.256 0.000 2.152 49 E HA -0.142 5.748 4.350 2.567 0.000 0.192 49 E C 1.651 178.180 176.600 -0.120 0.000 0.983 49 E CA 1.248 57.588 56.400 -0.101 0.000 0.818 49 E CB -0.027 29.648 29.700 -0.042 0.000 0.758 49 E HN 0.553 nan 8.360 nan 0.000 0.467 50 H N -0.709 118.381 119.070 0.034 0.000 2.387 50 H HA -0.001 6.096 4.556 2.570 0.000 0.299 50 H C 1.008 176.346 175.328 0.016 0.000 1.090 50 H CA 1.353 57.410 56.048 0.016 0.000 1.332 50 H CB -0.550 29.216 29.762 0.008 0.000 1.386 50 H HN -0.062 nan 8.280 nan 0.000 0.516 51 N N 1.742 120.493 118.700 0.085 0.000 3.193 51 N HA -0.045 6.235 4.740 2.567 0.000 0.312 51 N C 0.637 176.152 175.510 0.007 0.000 1.261 51 N CA 0.685 53.829 53.050 0.157 0.000 1.208 51 N CB -0.228 38.367 38.487 0.181 0.000 1.471 51 N HN 0.677 nan 8.380 nan 0.000 0.548 52 T N -1.581 112.961 114.554 -0.020 0.000 2.802 52 T HA -0.180 5.710 4.350 2.567 0.000 0.269 52 T C 1.338 175.978 174.700 -0.100 0.000 1.062 52 T CA 1.052 63.099 62.100 -0.087 0.000 1.133 52 T CB 0.103 68.946 68.868 -0.042 0.000 0.852 52 T HN 0.234 nan 8.240 nan 0.000 0.485 53 E N 0.902 121.077 120.200 -0.043 0.000 2.015 53 E HA 0.013 5.903 4.350 2.567 0.000 0.191 53 E C 2.211 178.790 176.600 -0.035 0.000 0.991 53 E CA 0.814 57.197 56.400 -0.029 0.000 0.802 53 E CB -0.667 29.035 29.700 0.004 0.000 0.759 53 E HN 0.418 nan 8.360 nan 0.000 0.447 54 L N 1.903 123.129 121.223 0.004 0.000 2.042 54 L HA -0.172 5.708 4.340 2.567 0.000 0.210 54 L C 2.341 179.174 176.870 -0.062 0.000 1.076 54 L CA 1.845 56.734 54.840 0.081 0.000 0.749 54 L CB -0.436 41.761 42.059 0.230 0.000 0.893 54 L HN 0.017 nan 8.230 nan 0.000 0.432 55 K N -0.728 119.334 120.400 -0.564 0.000 2.009 55 K HA -0.263 5.597 4.320 2.567 0.000 0.210 55 K C 1.949 178.303 176.600 -0.410 0.000 1.049 55 K CA 1.985 57.511 56.287 -1.269 0.000 0.929 55 K CB -0.332 31.401 32.500 -1.278 0.000 0.714 55 K HN 0.386 nan 8.250 nan 0.000 0.440 56 D N 0.478 120.739 120.400 -0.233 0.000 2.178 56 D HA -0.181 5.999 4.640 2.567 0.000 0.201 56 D C 1.821 178.097 176.300 -0.040 0.000 0.980 56 D CA 1.295 55.233 54.000 -0.104 0.000 0.842 56 D CB 0.067 40.821 40.800 -0.075 0.000 0.948 56 D HN 0.238 nan 8.370 nan 0.000 0.472 57 K N -1.036 119.358 120.400 -0.011 0.000 2.155 57 K HA -0.103 5.757 4.320 2.567 0.000 0.203 57 K C 1.930 178.593 176.600 0.105 0.000 1.052 57 K CA 0.887 57.201 56.287 0.045 0.000 0.948 57 K CB -0.528 32.016 32.500 0.073 0.000 0.728 57 K HN 0.204 nan 8.250 nan 0.000 0.448 58 F N 1.265 121.215 119.950 -0.000 0.000 2.293 58 F HA 0.076 6.154 4.527 2.584 0.000 0.297 58 F C 1.543 177.369 175.800 0.044 0.000 1.089 58 F CA 1.014 59.063 58.000 0.083 0.000 1.377 58 F CB 0.221 39.393 39.000 0.286 0.000 1.051 58 F HN -0.076 nan 8.300 nan 0.000 0.511 59 K N -0.109 120.324 120.400 0.054 0.000 2.097 59 K HA -0.158 5.702 4.320 2.567 0.000 0.205 59 K C 2.096 178.641 176.600 -0.092 0.000 1.050 59 K CA 1.188 57.462 56.287 -0.021 0.000 0.938 59 K CB -0.160 32.340 32.500 0.001 0.000 0.718 59 K HN 0.069 nan 8.250 nan 0.000 0.442 60 R N 1.018 121.476 120.500 -0.070 0.000 2.115 60 R HA 0.012 5.892 4.340 2.567 0.000 0.230 60 R C 2.010 178.245 176.300 -0.109 0.000 1.111 60 R CA 1.033 57.091 56.100 -0.070 0.000 0.976 60 R CB -0.253 30.023 30.300 -0.041 0.000 0.870 60 R HN 0.200 nan 8.270 nan 0.000 0.445 61 I N -1.023 119.449 120.570 -0.163 0.000 2.286 61 I HA -0.304 5.406 4.170 2.567 0.000 0.245 61 I C 1.930 177.890 176.117 -0.262 0.000 1.104 61 I CA 0.872 62.052 61.300 -0.201 0.000 1.397 61 I CB -0.224 37.637 38.000 -0.231 0.000 1.072 61 I HN 0.190 nan 8.210 nan 0.000 0.417 62 C N 0.821 119.894 119.300 -0.378 0.000 2.425 62 C HA -0.135 5.865 4.460 2.567 0.000 0.277 62 C C 2.557 177.449 174.990 -0.164 0.000 1.280 62 C CA 0.825 59.659 59.018 -0.306 0.000 1.744 62 C CB -1.066 26.494 27.740 -0.300 0.000 1.989 62 C HN 0.482 nan 8.230 nan 0.000 0.491 63 E N -0.131 119.992 120.200 -0.128 0.000 2.347 63 E HA -0.101 5.789 4.350 2.567 0.000 0.196 63 E C 2.200 178.754 176.600 -0.077 0.000 1.008 63 E CA 0.591 56.941 56.400 -0.083 0.000 0.852 63 E CB -0.033 29.630 29.700 -0.062 0.000 0.783 63 E HN 0.616 nan 8.360 nan 0.000 0.505 64 R N 0.019 120.465 120.500 -0.089 0.000 2.254 64 R HA 0.033 5.913 4.340 2.567 0.000 0.193 64 R C 2.455 178.708 176.300 -0.079 0.000 0.929 64 R CA 0.730 56.786 56.100 -0.074 0.000 1.038 64 R CB 0.179 30.438 30.300 -0.067 0.000 1.009 64 R HN 0.089 nan 8.270 nan 0.000 0.512 65 S N 1.119 116.756 115.700 -0.104 0.000 2.420 65 S HA -0.177 5.833 4.470 2.567 0.000 0.237 65 S C 1.485 176.034 174.600 -0.085 0.000 1.023 65 S CA 1.058 59.194 58.200 -0.107 0.000 0.991 65 S CB -0.124 62.991 63.200 -0.142 0.000 0.792 65 S HN 0.389 nan 8.310 nan 0.000 0.488 66 A N -0.019 122.756 122.820 -0.076 0.000 2.887 66 A HA -0.143 5.717 4.320 2.567 0.000 0.257 66 A C 0.230 177.773 177.584 -0.070 0.000 1.372 66 A CA 1.105 53.105 52.037 -0.062 0.000 0.879 66 A CB -2.611 16.360 19.000 -0.048 0.000 1.082 66 A HN 0.697 nan 8.150 nan 0.000 0.703 67 I N -0.721 119.798 120.570 -0.085 0.000 2.339 67 I HA 0.299 6.009 4.170 2.567 0.000 0.290 67 I C 1.044 177.101 176.117 -0.101 0.000 0.994 67 I CA -0.223 61.021 61.300 -0.093 0.000 1.191 67 I CB 1.616 39.553 38.000 -0.105 0.000 1.343 67 I HN 0.333 nan 8.210 nan 0.000 0.458 68 K N 4.951 125.285 120.400 -0.111 0.000 2.323 68 K HA 0.078 5.938 4.320 2.567 0.000 0.197 68 K C -0.054 176.464 176.600 -0.136 0.000 1.043 68 K CA 0.643 56.863 56.287 -0.112 0.000 0.997 68 K CB 0.506 32.938 32.500 -0.113 0.000 0.807 68 K HN 0.751 nan 8.250 nan 0.000 0.497 69 Q N -1.156 118.541 119.800 -0.173 0.000 2.594 69 Q HA 0.381 6.261 4.340 2.567 0.000 0.278 69 Q C -1.571 174.281 176.000 -0.247 0.000 0.961 69 Q CA -1.090 54.575 55.803 -0.230 0.000 0.844 69 Q CB 1.288 29.851 28.738 -0.292 0.000 1.475 69 Q HN -0.057 nan 8.270 nan 0.000 0.389 70 R N 0.421 120.751 120.500 -0.282 0.000 2.774 70 R HA 0.530 6.410 4.340 2.567 0.000 0.272 70 R C -1.464 174.677 176.300 -0.265 0.000 1.000 70 R CA -0.954 55.043 56.100 -0.171 0.000 0.906 70 R CB 1.814 32.051 30.300 -0.106 0.000 1.227 70 R HN 0.621 nan 8.270 nan 0.000 0.468 71 Y N 1.612 121.935 120.300 0.038 0.000 2.342 71 Y HA 0.427 6.515 4.550 2.564 0.000 0.338 71 Y C 0.167 176.114 175.900 0.079 0.000 0.965 71 Y CA -0.436 57.705 58.100 0.069 0.000 1.159 71 Y CB 1.411 39.952 38.460 0.135 0.000 1.157 71 Y HN 0.175 nan 8.280 nan 0.000 0.486 72 M N 3.207 122.911 119.600 0.174 0.000 2.364 72 M HA 0.188 6.208 4.480 2.567 0.000 0.334 72 M C 0.273 176.675 176.300 0.169 0.000 1.107 72 M CA -0.861 54.536 55.300 0.162 0.000 0.988 72 M CB 1.630 34.295 32.600 0.110 0.000 1.673 72 M HN 0.816 nan 8.290 nan 0.000 0.441 73 Y N 3.493 123.847 120.300 0.090 0.000 2.220 73 Y HA 0.115 6.193 4.550 2.547 0.000 0.291 73 Y C 0.334 176.260 175.900 0.042 0.000 1.129 73 Y CA 1.173 59.315 58.100 0.070 0.000 1.161 73 Y CB 0.174 38.671 38.460 0.062 0.000 0.997 73 Y HN 0.533 nan 8.280 nan 0.000 0.522 74 L N 3.302 124.429 121.223 -0.161 0.000 2.530 74 L HA 0.111 5.991 4.340 2.567 0.000 0.273 74 L C 0.671 177.430 176.870 -0.185 0.000 1.141 74 L CA 0.156 54.822 54.840 -0.290 0.000 0.905 74 L CB -0.057 41.867 42.059 -0.225 0.000 1.202 74 L HN 0.310 nan 8.230 nan 0.000 0.473 75 T N -1.820 112.603 114.554 -0.218 0.000 2.910 75 T HA 0.181 6.071 4.350 2.567 0.000 0.279 75 T C 0.835 175.535 174.700 0.001 0.000 0.989 75 T CA -0.769 61.277 62.100 -0.091 0.000 0.968 75 T CB 1.662 70.459 68.868 -0.119 0.000 1.135 75 T HN 0.605 nan 8.240 nan 0.000 0.562 76 E N -0.004 120.237 120.200 0.069 0.000 2.107 76 E HA -0.174 5.716 4.350 2.567 0.000 0.191 76 E C 1.966 178.597 176.600 0.052 0.000 0.982 76 E CA 1.105 57.604 56.400 0.165 0.000 0.809 76 E CB -0.038 29.785 29.700 0.205 0.000 0.756 76 E HN 0.856 nan 8.360 nan 0.000 0.459 77 E N 0.568 120.770 120.200 0.005 0.000 2.110 77 E HA -0.193 5.697 4.350 2.567 0.000 0.193 77 E C 2.050 178.632 176.600 -0.030 0.000 0.988 77 E CA 1.119 57.513 56.400 -0.011 0.000 0.804 77 E CB -0.127 29.561 29.700 -0.020 0.000 0.745 77 E HN 0.356 nan 8.360 nan 0.000 0.458 78 I N 0.727 121.255 120.570 -0.070 0.000 2.286 78 I HA -0.216 5.494 4.170 2.567 0.000 0.245 78 I C 2.423 178.502 176.117 -0.063 0.000 1.104 78 I CA 0.663 61.908 61.300 -0.090 0.000 1.397 78 I CB -0.109 37.767 38.000 -0.206 0.000 1.072 78 I HN 0.193 nan 8.210 nan 0.000 0.417 79 L N 0.445 121.623 121.223 -0.075 0.000 2.141 79 L HA -0.169 5.711 4.340 2.567 0.000 0.209 79 L C 2.525 179.382 176.870 -0.022 0.000 1.094 79 L CA 1.104 55.903 54.840 -0.068 0.000 0.763 79 L CB -0.470 41.518 42.059 -0.119 0.000 0.908 79 L HN 0.169 nan 8.230 nan 0.000 0.437 80 K N 0.450 120.844 120.400 -0.010 0.000 2.211 80 K HA -0.129 5.731 4.320 2.567 0.000 0.203 80 K C 1.728 178.329 176.600 0.001 0.000 1.050 80 K CA 1.055 57.341 56.287 -0.001 0.000 0.945 80 K CB -0.004 32.502 32.500 0.009 0.000 0.732 80 K HN 0.358 nan 8.250 nan 0.000 0.451 81 K N 0.402 120.802 120.400 -0.000 0.000 2.444 81 K HA 0.070 5.931 4.320 2.567 0.000 0.193 81 K C 0.233 176.840 176.600 0.012 0.000 1.024 81 K CA 0.138 56.428 56.287 0.006 0.000 1.077 81 K CB 0.329 32.833 32.500 0.006 0.000 0.833 81 K HN 0.045 nan 8.250 nan 0.000 0.517 82 N N 1.382 120.090 118.700 0.013 0.000 2.791 82 N HA 0.090 6.370 4.740 2.567 0.000 0.265 82 N C -2.305 173.224 175.510 0.032 0.000 1.580 82 N CA -0.941 52.125 53.050 0.026 0.000 0.809 82 N CB 1.505 40.014 38.487 0.036 0.000 1.178 82 N HN -0.041 nan 8.380 nan 0.000 0.499 83 P HA -0.127 nan 4.420 nan 0.000 0.218 83 P C 0.539 177.859 177.300 0.033 0.000 1.148 83 P CA 1.191 64.304 63.100 0.021 0.000 0.822 83 P CB 0.563 32.269 31.700 0.010 0.000 0.784 84 D N -0.206 120.215 120.400 0.035 0.000 2.219 84 D HA -0.072 6.108 4.640 2.567 0.000 0.205 84 D C 1.988 178.324 176.300 0.060 0.000 0.970 84 D CA 0.750 54.772 54.000 0.036 0.000 0.851 84 D CB -0.433 40.383 40.800 0.027 0.000 0.943 84 D HN 0.077 nan 8.370 nan 0.000 0.488 85 V N 0.482 120.454 119.914 0.097 0.000 2.970 85 V HA -0.165 5.495 4.120 2.567 0.000 0.260 85 V C 2.326 178.574 176.094 0.257 0.000 1.100 85 V CA 0.838 63.243 62.300 0.175 0.000 1.122 85 V CB -0.150 31.790 31.823 0.194 0.000 0.721 85 V HN 0.292 nan 8.190 nan 0.000 0.483 86 C N -0.309 119.098 119.300 0.179 0.000 2.485 86 C HA 0.396 6.396 4.460 2.567 0.000 0.277 86 C C 1.853 176.840 174.990 -0.004 0.000 1.376 86 C CA -0.397 58.706 59.018 0.141 0.000 1.759 86 C CB -1.019 26.759 27.740 0.063 0.000 1.970 86 C HN 0.563 nan 8.230 nan 0.000 0.509 87 A N 0.140 122.968 122.820 0.013 0.000 2.364 87 A HA 0.341 6.201 4.320 2.567 0.000 0.258 87 A C 0.679 178.289 177.584 0.042 0.000 1.131 87 A CA 0.165 52.209 52.037 0.011 0.000 0.800 87 A CB -0.124 18.886 19.000 0.017 0.000 1.086 87 A HN 0.398 nan 8.150 nan 0.000 0.508 88 F N -0.832 119.059 119.950 -0.098 0.000 2.289 88 F HA 0.317 6.370 4.527 2.544 0.000 0.280 88 F C 1.230 176.982 175.800 -0.081 0.000 1.045 88 F CA 1.699 59.636 58.000 -0.105 0.000 1.236 88 F CB 0.306 39.247 39.000 -0.098 0.000 1.116 88 F HN 0.284 nan 8.300 nan 0.000 0.550 89 V N -0.089 119.709 119.914 -0.194 0.000 4.210 89 V HA 0.126 5.786 4.120 2.567 0.000 0.481 89 V C 0.262 176.304 176.094 -0.088 0.000 1.776 89 V CA 0.208 62.336 62.300 -0.288 0.000 1.990 89 V CB 0.134 31.627 31.823 -0.551 0.000 1.062 89 V HN 0.268 nan 8.190 nan 0.000 0.513 90 E N 0.808 121.006 120.200 -0.003 0.000 2.285 90 E HA 0.122 6.012 4.350 2.567 0.000 0.194 90 E C 0.477 177.075 176.600 -0.003 0.000 0.997 90 E CA 1.196 57.605 56.400 0.015 0.000 0.845 90 E CB 0.294 30.017 29.700 0.038 0.000 0.782 90 E HN 0.644 nan 8.360 nan 0.000 0.491 91 V N -1.819 118.087 119.914 -0.013 0.000 2.841 91 V HA 0.528 6.188 4.120 2.567 0.000 0.310 91 V C -2.683 173.398 176.094 -0.022 0.000 1.090 91 V CA -2.885 59.408 62.300 -0.011 0.000 0.930 91 V CB 1.909 33.731 31.823 -0.001 0.000 1.014 91 V HN -0.183 nan 8.190 nan 0.000 0.425 92 P HA 0.274 nan 4.420 nan 0.000 0.272 92 P C 0.197 177.492 177.300 -0.008 0.000 1.223 92 P CA 0.198 63.287 63.100 -0.020 0.000 0.784 92 P CB 1.512 33.202 31.700 -0.015 0.000 0.923 93 S N 0.147 115.843 115.700 -0.006 0.000 2.998 93 S HA 0.051 6.061 4.470 2.567 0.000 0.256 93 S C 1.341 175.951 174.600 0.016 0.000 0.970 93 S CA -0.504 57.704 58.200 0.013 0.000 1.238 93 S CB -0.631 62.586 63.200 0.030 0.000 1.170 93 S HN 0.292 nan 8.310 nan 0.000 0.663 94 L N 2.033 123.257 121.223 0.002 0.000 1.989 94 L HA -0.143 5.737 4.340 2.567 0.000 0.211 94 L C 1.797 178.669 176.870 0.003 0.000 1.071 94 L CA 2.420 57.261 54.840 0.000 0.000 0.749 94 L CB -0.637 41.416 42.059 -0.010 0.000 0.890 94 L HN 0.307 nan 8.230 nan 0.000 0.431 95 D N 0.166 120.567 120.400 0.001 0.000 2.106 95 D HA -0.209 5.971 4.640 2.567 0.000 0.191 95 D C 2.147 178.453 176.300 0.010 0.000 0.997 95 D CA 1.631 55.632 54.000 0.001 0.000 0.834 95 D CB -0.242 40.558 40.800 0.000 0.000 0.956 95 D HN 0.439 nan 8.370 nan 0.000 0.448 96 A N 0.791 123.624 122.820 0.021 0.000 1.948 96 A HA -0.237 5.623 4.320 2.567 0.000 0.220 96 A C 2.183 179.794 177.584 0.045 0.000 1.177 96 A CA 1.723 53.782 52.037 0.035 0.000 0.636 96 A CB -0.497 18.530 19.000 0.045 0.000 0.815 96 A HN 0.162 nan 8.150 nan 0.000 0.449 97 R N -1.000 119.526 120.500 0.042 0.000 2.090 97 R HA -0.073 5.807 4.340 2.567 0.000 0.228 97 R C 2.392 178.699 176.300 0.012 0.000 1.110 97 R CA 1.195 57.322 56.100 0.045 0.000 0.973 97 R CB -0.242 30.087 30.300 0.050 0.000 0.869 97 R HN 0.530 nan 8.270 nan 0.000 0.440 98 Q N 0.437 120.236 119.800 -0.002 0.000 2.084 98 Q HA -0.107 5.773 4.340 2.567 0.000 0.202 98 Q C 2.197 178.180 176.000 -0.028 0.000 0.978 98 Q CA 1.772 57.560 55.803 -0.025 0.000 0.844 98 Q CB -0.341 28.379 28.738 -0.028 0.000 0.898 98 Q HN 0.348 nan 8.270 nan 0.000 0.426 99 A N 0.862 123.676 122.820 -0.010 0.000 1.877 99 A HA -0.177 5.683 4.320 2.567 0.000 0.216 99 A C 2.244 179.821 177.584 -0.013 0.000 1.186 99 A CA 1.653 53.687 52.037 -0.005 0.000 0.620 99 A CB -0.562 18.446 19.000 0.014 0.000 0.822 99 A HN 0.302 nan 8.150 nan 0.000 0.443 100 M N -1.334 118.266 119.600 -0.000 0.000 2.080 100 M HA -0.165 5.855 4.480 2.567 0.000 0.260 100 M C 2.094 178.284 176.300 -0.182 0.000 1.068 100 M CA 1.377 56.651 55.300 -0.044 0.000 1.109 100 M CB -0.438 32.193 32.600 0.051 0.000 1.342 100 M HN 0.362 nan 8.290 nan 0.000 0.405 101 L N 0.224 121.375 121.223 -0.120 0.000 2.017 101 L HA -0.118 5.762 4.340 2.567 0.000 0.208 101 L C 2.731 179.540 176.870 -0.103 0.000 1.073 101 L CA 2.143 56.911 54.840 -0.120 0.000 0.745 101 L CB -1.225 40.790 42.059 -0.074 0.000 0.894 101 L HN 0.270 nan 8.230 nan 0.000 0.432 102 A N -1.591 121.181 122.820 -0.081 0.000 1.986 102 A HA -0.241 5.619 4.320 2.567 0.000 0.220 102 A C 2.212 179.758 177.584 -0.064 0.000 1.171 102 A CA 2.095 54.090 52.037 -0.070 0.000 0.640 102 A CB -0.357 18.611 19.000 -0.053 0.000 0.811 102 A HN 0.379 nan 8.150 nan 0.000 0.451 103 M N -2.238 117.319 119.600 -0.072 0.000 2.557 103 M HA 0.088 6.108 4.480 2.567 0.000 0.262 103 M C 2.002 178.255 176.300 -0.079 0.000 1.168 103 M CA 1.356 56.623 55.300 -0.056 0.000 1.194 103 M CB -0.902 31.682 32.600 -0.027 0.000 1.311 103 M HN 0.470 nan 8.290 nan 0.000 0.489 104 E N 0.770 120.865 120.200 -0.175 0.000 2.047 104 E HA -0.082 5.808 4.350 2.567 0.000 0.191 104 E C 1.977 178.520 176.600 -0.096 0.000 0.987 104 E CA 1.282 57.550 56.400 -0.219 0.000 0.799 104 E CB -0.291 29.020 29.700 -0.648 0.000 0.752 104 E HN 0.165 nan 8.360 nan 0.000 0.449 105 V N 1.233 121.104 119.914 -0.071 0.000 2.287 105 V HA -0.189 5.471 4.120 2.567 0.000 0.248 105 V C -0.768 175.395 176.094 0.116 0.000 1.053 105 V CA 2.370 64.701 62.300 0.051 0.000 1.027 105 V CB -1.396 30.485 31.823 0.098 0.000 0.646 105 V HN 0.276 nan 8.190 nan 0.000 0.447 106 P HA -0.089 nan 4.420 nan 0.000 0.222 106 P C 1.734 179.053 177.300 0.032 0.000 1.153 106 P CA 1.052 64.156 63.100 0.006 0.000 0.798 106 P CB -0.084 31.568 31.700 -0.081 0.000 0.796 107 R N 0.040 120.553 120.500 0.021 0.000 2.070 107 R HA -0.083 5.797 4.340 2.567 0.000 0.233 107 R C 2.131 178.462 176.300 0.050 0.000 1.137 107 R CA 1.340 57.457 56.100 0.028 0.000 0.945 107 R CB -1.109 29.207 30.300 0.026 0.000 0.845 107 R HN 0.178 nan 8.270 nan 0.000 0.430 108 L N 0.468 121.729 121.223 0.062 0.000 2.046 108 L HA -0.163 5.717 4.340 2.567 0.000 0.208 108 L C 2.607 179.529 176.870 0.087 0.000 1.077 108 L CA 1.444 56.329 54.840 0.075 0.000 0.747 108 L CB -0.458 41.649 42.059 0.079 0.000 0.896 108 L HN 0.354 nan 8.230 nan 0.000 0.432 109 A N -0.296 122.605 122.820 0.135 0.000 1.933 109 A HA -0.271 5.589 4.320 2.567 0.000 0.218 109 A C 2.349 180.001 177.584 0.114 0.000 1.175 109 A CA 1.953 54.096 52.037 0.177 0.000 0.628 109 A CB -0.429 18.837 19.000 0.444 0.000 0.814 109 A HN 0.387 nan 8.150 nan 0.000 0.444 110 K N -0.100 120.350 120.400 0.083 0.000 2.097 110 K HA -0.180 5.680 4.320 2.567 0.000 0.205 110 K C 2.038 178.659 176.600 0.034 0.000 1.050 110 K CA 1.565 57.880 56.287 0.046 0.000 0.938 110 K CB -0.165 32.350 32.500 0.025 0.000 0.718 110 K HN 0.643 nan 8.250 nan 0.000 0.442 111 E N 0.056 120.277 120.200 0.036 0.000 2.106 111 E HA -0.161 5.729 4.350 2.567 0.000 0.192 111 E C 1.758 178.365 176.600 0.011 0.000 0.984 111 E CA 0.923 57.337 56.400 0.025 0.000 0.806 111 E CB -0.111 29.607 29.700 0.029 0.000 0.750 111 E HN 0.400 nan 8.360 nan 0.000 0.458 112 A N 1.249 124.075 122.820 0.011 0.000 1.902 112 A HA -0.053 5.807 4.320 2.567 0.000 0.217 112 A C 2.371 179.939 177.584 -0.026 0.000 1.181 112 A CA 1.765 53.791 52.037 -0.020 0.000 0.623 112 A CB -0.655 18.335 19.000 -0.017 0.000 0.818 112 A HN 0.416 nan 8.150 nan 0.000 0.443 113 A N -0.792 122.025 122.820 -0.005 0.000 1.970 113 A HA -0.027 5.834 4.320 2.567 0.000 0.216 113 A C 1.905 179.497 177.584 0.014 0.000 1.170 113 A CA 1.287 53.321 52.037 -0.005 0.000 0.645 113 A CB -0.305 18.701 19.000 0.010 0.000 0.816 113 A HN 0.432 nan 8.150 nan 0.000 0.447 114 E N 0.588 120.800 120.200 0.020 0.000 2.077 114 E HA -0.173 5.717 4.350 2.567 0.000 0.193 114 E C 1.861 178.477 176.600 0.027 0.000 0.989 114 E CA 1.149 57.566 56.400 0.029 0.000 0.800 114 E CB -0.251 29.462 29.700 0.022 0.000 0.746 114 E HN 0.621 nan 8.360 nan 0.000 0.452 115 K N 0.533 120.938 120.400 0.009 0.000 2.002 115 K HA -0.094 5.766 4.320 2.567 0.000 0.209 115 K C 2.236 178.843 176.600 0.012 0.000 1.048 115 K CA 1.200 57.488 56.287 0.001 0.000 0.930 115 K CB -0.206 32.279 32.500 -0.025 0.000 0.714 115 K HN 0.037 nan 8.250 nan 0.000 0.438 116 A N 1.836 124.654 122.820 -0.003 0.000 1.892 116 A HA -0.199 5.661 4.320 2.567 0.000 0.218 116 A C 2.079 179.712 177.584 0.080 0.000 1.188 116 A CA 1.495 53.532 52.037 0.001 0.000 0.631 116 A CB -0.614 18.354 19.000 -0.052 0.000 0.822 116 A HN 0.154 nan 8.150 nan 0.000 0.447 117 I N -0.136 120.498 120.570 0.106 0.000 2.163 117 I HA -0.296 5.414 4.170 2.567 0.000 0.243 117 I C 2.679 178.931 176.117 0.225 0.000 1.085 117 I CA 2.078 63.519 61.300 0.235 0.000 1.347 117 I CB -1.591 36.520 38.000 0.185 0.000 1.044 117 I HN 0.596 nan 8.210 nan 0.000 0.408 118 Q N 0.865 120.733 119.800 0.115 0.000 2.077 118 Q HA -0.283 5.597 4.340 2.567 0.000 0.206 118 Q C 2.270 178.314 176.000 0.073 0.000 0.989 118 Q CA 2.328 58.173 55.803 0.069 0.000 0.853 118 Q CB -0.128 28.632 28.738 0.038 0.000 0.907 118 Q HN 0.528 nan 8.270 nan 0.000 0.418 119 E N -0.586 119.667 120.200 0.089 0.000 2.038 119 E HA -0.234 5.656 4.350 2.567 0.000 0.195 119 E C 1.640 178.325 176.600 0.143 0.000 1.000 119 E CA 1.425 57.876 56.400 0.084 0.000 0.803 119 E CB -0.438 29.303 29.700 0.067 0.000 0.750 119 E HN 0.580 nan 8.360 nan 0.000 0.448 120 W N 1.195 122.479 121.300 -0.027 0.000 2.364 120 W HA -0.094 6.107 4.660 2.567 0.000 0.281 120 W C 1.302 177.808 176.519 -0.021 0.000 1.219 120 W CA 2.227 59.558 57.345 -0.024 0.000 1.220 120 W CB -0.578 28.869 29.460 -0.022 0.000 1.127 120 W HN 0.320 nan 8.180 nan 0.000 0.556 121 G N 1.002 109.790 108.800 -0.020 0.000 2.233 121 G HA2 -0.297 5.203 3.960 2.567 0.000 0.270 121 G HA3 -0.297 5.203 3.960 2.567 0.000 0.270 121 G C 0.308 174.964 174.900 -0.408 0.000 1.011 121 G CA 0.619 45.614 45.100 -0.175 0.000 0.762 121 G HN 0.388 nan 8.290 nan 0.000 0.511 122 Q N -0.444 118.886 119.800 -0.783 0.000 2.297 122 Q HA 0.624 6.504 4.340 2.567 0.000 0.269 122 Q C 0.486 176.116 176.000 -0.617 0.000 1.051 122 Q CA -0.347 54.846 55.803 -1.017 0.000 0.869 122 Q CB 1.636 29.107 28.738 -2.112 0.000 1.346 122 Q HN 0.281 nan 8.270 nan 0.000 0.457 123 S N 0.177 115.644 115.700 -0.388 0.000 2.566 123 S HA -0.011 5.999 4.470 2.567 0.000 0.280 123 S C 1.051 175.666 174.600 0.026 0.000 1.343 123 S CA 0.202 58.320 58.200 -0.136 0.000 1.036 123 S CB 0.461 63.609 63.200 -0.088 0.000 0.866 123 S HN 0.467 nan 8.310 nan 0.000 0.526 124 K N 1.563 122.018 120.400 0.092 0.000 2.062 124 K HA -0.072 5.788 4.320 2.567 0.000 0.205 124 K C 2.500 179.193 176.600 0.154 0.000 1.051 124 K CA 1.372 57.760 56.287 0.168 0.000 0.941 124 K CB -0.377 32.186 32.500 0.105 0.000 0.719 124 K HN 0.827 nan 8.250 nan 0.000 0.440 125 S N 0.580 116.339 115.700 0.098 0.000 2.407 125 S HA -0.161 5.849 4.470 2.567 0.000 0.235 125 S C 2.123 176.758 174.600 0.058 0.000 1.036 125 S CA 1.392 59.637 58.200 0.076 0.000 1.013 125 S CB -0.896 62.330 63.200 0.043 0.000 0.820 125 S HN 0.391 nan 8.310 nan 0.000 0.476 126 G N 0.912 109.781 108.800 0.116 0.000 2.625 126 G HA2 0.165 5.665 3.960 2.567 0.000 0.214 126 G HA3 0.165 5.665 3.960 2.567 0.000 0.214 126 G C 0.535 175.578 174.900 0.239 0.000 1.132 126 G CA -0.046 45.158 45.100 0.173 0.000 0.782 126 G HN 0.599 nan 8.290 nan 0.000 0.538 127 I N 2.266 122.964 120.570 0.212 0.000 2.421 127 I HA 0.076 5.786 4.170 2.567 0.000 0.291 127 I C 1.685 177.832 176.117 0.051 0.000 1.089 127 I CA 0.033 61.403 61.300 0.117 0.000 1.354 127 I CB 1.302 39.356 38.000 0.090 0.000 1.413 127 I HN 0.089 nan 8.210 nan 0.000 0.513 128 T N 0.902 115.479 114.554 0.039 0.000 3.040 128 T HA 0.184 6.074 4.350 2.567 0.000 0.250 128 T C 0.374 174.904 174.700 -0.283 0.000 1.058 128 T CA 0.224 62.277 62.100 -0.078 0.000 0.988 128 T CB -0.035 68.811 68.868 -0.037 0.000 0.993 128 T HN 0.532 nan 8.240 nan 0.000 0.519 129 H N -0.366 118.694 119.070 -0.017 0.000 2.961 129 H HA 0.750 6.846 4.556 2.566 0.000 0.371 129 H C -1.715 173.593 175.328 -0.034 0.000 1.190 129 H CA -0.944 55.090 56.048 -0.023 0.000 1.138 129 H CB 2.067 31.805 29.762 -0.040 0.000 1.816 129 H HN 0.163 nan 8.280 nan 0.000 0.551 130 L N 2.594 123.878 121.223 0.101 0.000 2.470 130 L HA 0.529 6.409 4.340 2.567 0.000 0.268 130 L C -1.841 175.060 176.870 0.052 0.000 0.964 130 L CA -0.333 54.540 54.840 0.055 0.000 0.839 130 L CB 1.355 43.444 42.059 0.050 0.000 1.276 130 L HN 0.616 nan 8.230 nan 0.000 0.403 131 I N 5.520 126.098 120.570 0.014 0.000 2.382 131 I HA 0.313 6.023 4.170 2.567 0.000 0.285 131 I C -1.241 174.866 176.117 -0.017 0.000 1.007 131 I CA -0.359 60.924 61.300 -0.029 0.000 1.142 131 I CB 1.431 39.375 38.000 -0.094 0.000 1.289 131 I HN 0.561 nan 8.210 nan 0.000 0.453 132 F N 7.167 127.033 119.950 -0.140 0.000 2.469 132 F HA 0.560 6.625 4.527 2.563 0.000 0.332 132 F C -0.406 175.258 175.800 -0.227 0.000 1.103 132 F CA -0.533 57.396 58.000 -0.118 0.000 0.979 132 F CB 1.372 40.364 39.000 -0.013 0.000 1.137 132 F HN 0.486 nan 8.300 nan 0.000 0.463 133 C N 5.011 123.856 119.300 -0.758 0.000 2.498 133 C HA 0.880 6.880 4.460 2.567 0.000 0.316 133 C C -0.998 173.741 174.990 -0.418 0.000 1.209 133 C CA -0.113 58.609 59.018 -0.493 0.000 1.518 133 C CB 0.636 28.140 27.740 -0.394 0.000 2.147 133 C HN 0.897 nan 8.230 nan 0.000 0.483 134 S N 2.700 118.414 115.700 0.023 0.000 2.542 134 S HA 0.355 6.365 4.470 2.567 0.000 0.276 134 S C 0.693 175.402 174.600 0.181 0.000 1.148 134 S CA -0.029 58.259 58.200 0.147 0.000 0.886 134 S CB 1.755 65.206 63.200 0.418 0.000 1.109 134 S HN 0.876 nan 8.310 nan 0.000 0.458 135 T N 2.528 117.110 114.554 0.046 0.000 2.649 135 T HA -0.066 5.824 4.350 2.567 0.000 0.268 135 T C 0.965 175.718 174.700 0.087 0.000 1.036 135 T CA 2.297 64.404 62.100 0.011 0.000 1.157 135 T CB -0.397 68.431 68.868 -0.067 0.000 0.861 135 T HN 0.957 nan 8.240 nan 0.000 0.445 136 T N -2.541 112.067 114.554 0.091 0.000 2.754 136 T HA 0.596 6.486 4.350 2.567 0.000 0.296 136 T C -0.976 173.678 174.700 -0.076 0.000 1.205 136 T CA -0.834 61.290 62.100 0.040 0.000 1.009 136 T CB 2.399 71.260 68.868 -0.012 0.000 1.368 136 T HN -0.067 nan 8.240 nan 0.000 0.509 137 T N 1.498 115.880 114.554 -0.286 0.000 3.032 137 T HA 0.581 6.471 4.350 2.567 0.000 0.312 137 T C -1.923 172.603 174.700 -0.290 0.000 1.078 137 T CA -1.339 60.484 62.100 -0.462 0.000 1.028 137 T CB 1.759 69.894 68.868 -1.223 0.000 1.091 137 T HN 0.576 nan 8.240 nan 0.000 0.457 138 P HA 0.187 nan 4.420 nan 0.000 0.222 138 P C -0.316 176.907 177.300 -0.127 0.000 1.153 138 P CA 0.821 63.841 63.100 -0.134 0.000 0.798 138 P CB 0.469 32.110 31.700 -0.099 0.000 0.796 139 D N -0.785 119.524 120.400 -0.152 0.000 2.781 139 D HA 0.498 6.678 4.640 2.567 0.000 0.295 139 D C -0.695 175.523 176.300 -0.137 0.000 1.143 139 D CA -0.480 53.447 54.000 -0.123 0.000 1.076 139 D CB 0.659 41.399 40.800 -0.100 0.000 1.444 139 D HN -0.179 nan 8.370 nan 0.000 0.567 140 L N 1.504 122.660 121.223 -0.112 0.000 2.376 140 L HA 0.404 6.284 4.340 2.567 0.000 0.275 140 L C -2.030 174.753 176.870 -0.146 0.000 0.987 140 L CA -1.221 53.556 54.840 -0.106 0.000 0.828 140 L CB 1.097 43.111 42.059 -0.076 0.000 1.249 140 L HN 0.203 nan 8.230 nan 0.000 0.409 141 P HA 0.296 nan 4.420 nan 0.000 0.272 141 P C 0.062 177.314 177.300 -0.080 0.000 1.240 141 P CA -0.384 62.628 63.100 -0.147 0.000 0.791 141 P CB 0.849 32.362 31.700 -0.313 0.000 0.978 142 G N -0.469 108.328 108.800 -0.006 0.000 2.563 142 G HA2 0.358 5.858 3.960 2.567 0.000 0.283 142 G HA3 0.358 5.858 3.960 2.567 0.000 0.283 142 G C 1.034 175.909 174.900 -0.041 0.000 1.309 142 G CA -0.126 44.910 45.100 -0.106 0.000 1.022 142 G HN 0.561 nan 8.290 nan 0.000 0.501 143 A N -0.444 122.273 122.820 -0.172 0.000 2.131 143 A HA -0.083 5.777 4.320 2.567 0.000 0.220 143 A C 1.977 179.183 177.584 -0.629 0.000 1.158 143 A CA 2.121 53.901 52.037 -0.429 0.000 0.665 143 A CB -0.529 18.087 19.000 -0.640 0.000 0.795 143 A HN 0.744 nan 8.150 nan 0.000 0.460 144 D N -0.726 119.556 120.400 -0.196 0.000 2.097 144 D HA -0.219 5.961 4.640 2.567 0.000 0.197 144 D C 1.835 178.107 176.300 -0.046 0.000 0.984 144 D CA 1.365 55.309 54.000 -0.093 0.000 0.826 144 D CB -0.753 40.136 40.800 0.147 0.000 0.973 144 D HN 0.461 nan 8.370 nan 0.000 0.460 145 F N 1.982 121.883 119.950 -0.081 0.000 2.046 145 F HA -0.173 5.893 4.527 2.565 0.000 0.297 145 F C 2.420 178.162 175.800 -0.097 0.000 1.123 145 F CA 1.724 59.685 58.000 -0.066 0.000 1.199 145 F CB -0.208 38.763 39.000 -0.048 0.000 0.972 145 F HN -0.216 nan 8.300 nan 0.000 0.474 146 E N 0.197 120.400 120.200 0.005 0.000 2.097 146 E HA -0.174 5.716 4.350 2.567 0.000 0.196 146 E C 2.264 178.731 176.600 -0.221 0.000 1.000 146 E CA 1.534 57.867 56.400 -0.112 0.000 0.804 146 E CB -0.652 29.023 29.700 -0.042 0.000 0.740 146 E HN 0.340 nan 8.360 nan 0.000 0.454 147 V N 0.260 120.023 119.914 -0.251 0.000 2.427 147 V HA -0.237 5.423 4.120 2.567 0.000 0.248 147 V C 2.159 178.162 176.094 -0.151 0.000 1.051 147 V CA 1.649 63.839 62.300 -0.183 0.000 1.048 147 V CB -0.712 30.999 31.823 -0.187 0.000 0.666 147 V HN 0.361 nan 8.190 nan 0.000 0.456 148 A N -0.454 122.243 122.820 -0.206 0.000 1.898 148 A HA -0.202 5.658 4.320 2.567 0.000 0.216 148 A C 2.358 179.790 177.584 -0.254 0.000 1.181 148 A CA 1.795 53.713 52.037 -0.198 0.000 0.620 148 A CB -0.473 18.392 19.000 -0.225 0.000 0.819 148 A HN 0.351 nan 8.150 nan 0.000 0.442 149 K N -0.335 119.819 120.400 -0.409 0.000 2.026 149 K HA -0.110 5.750 4.320 2.567 0.000 0.208 149 K C 1.823 178.312 176.600 -0.185 0.000 1.048 149 K CA 1.515 57.586 56.287 -0.361 0.000 0.929 149 K CB -0.522 31.687 32.500 -0.485 0.000 0.713 149 K HN 0.370 nan 8.250 nan 0.000 0.439 150 L N 0.906 122.042 121.223 -0.145 0.000 2.141 150 L HA -0.090 5.790 4.340 2.567 0.000 0.209 150 L C 2.291 179.126 176.870 -0.058 0.000 1.094 150 L CA 1.008 55.800 54.840 -0.080 0.000 0.763 150 L CB -0.361 41.664 42.059 -0.057 0.000 0.908 150 L HN 0.107 nan 8.230 nan 0.000 0.437 151 L N -0.706 120.479 121.223 -0.064 0.000 2.376 151 L HA 0.058 5.938 4.340 2.567 0.000 0.219 151 L C 1.298 178.150 176.870 -0.029 0.000 1.133 151 L CA 0.591 55.412 54.840 -0.032 0.000 0.816 151 L CB -0.696 41.349 42.059 -0.024 0.000 0.933 151 L HN 0.516 nan 8.230 nan 0.000 0.449 152 G N 0.862 109.628 108.800 -0.057 0.000 2.272 152 G HA2 -0.265 5.235 3.960 2.567 0.000 0.280 152 G HA3 -0.265 5.235 3.960 2.567 0.000 0.280 152 G C -0.090 174.793 174.900 -0.027 0.000 1.067 152 G CA -0.175 44.897 45.100 -0.047 0.000 0.902 152 G HN 0.090 nan 8.290 nan 0.000 0.500 153 L N -0.429 120.769 121.223 -0.041 0.000 2.475 153 L HA 0.515 6.395 4.340 2.567 0.000 0.253 153 L C 1.206 178.081 176.870 0.009 0.000 1.198 153 L CA -0.834 54.008 54.840 0.003 0.000 0.814 153 L CB 0.475 42.526 42.059 -0.014 0.000 1.134 153 L HN 0.423 nan 8.230 nan 0.000 0.478 154 H N 3.435 122.490 119.070 -0.025 0.000 2.848 154 H HA 0.094 6.190 4.556 2.567 0.000 0.341 154 H C -1.521 173.787 175.328 -0.032 0.000 1.060 154 H CA -0.760 55.275 56.048 -0.022 0.000 1.444 154 H CB 0.825 30.580 29.762 -0.011 0.000 1.446 154 H HN 0.360 nan 8.280 nan 0.000 0.583 155 P HA -0.145 nan 4.420 nan 0.000 0.222 155 P C 0.313 177.602 177.300 -0.018 0.000 1.142 155 P CA 1.125 64.115 63.100 -0.182 0.000 0.788 155 P CB 0.429 31.989 31.700 -0.235 0.000 0.767 156 S N -0.690 115.106 115.700 0.161 0.000 2.582 156 S HA 0.138 6.148 4.470 2.567 0.000 0.234 156 S C 0.664 175.321 174.600 0.095 0.000 0.961 156 S CA -0.417 57.893 58.200 0.182 0.000 0.953 156 S CB -0.225 63.129 63.200 0.256 0.000 0.800 156 S HN -0.075 nan 8.310 nan 0.000 0.471 157 V N 3.000 122.960 119.914 0.076 0.000 2.599 157 V HA 0.025 5.685 4.120 2.567 0.000 0.300 157 V C 0.535 176.601 176.094 -0.047 0.000 1.034 157 V CA 0.225 62.520 62.300 -0.007 0.000 1.115 157 V CB 0.307 32.136 31.823 0.010 0.000 0.934 157 V HN 0.295 nan 8.190 nan 0.000 0.485 158 K N 6.218 126.525 120.400 -0.156 0.000 2.292 158 K HA 0.349 6.209 4.320 2.567 0.000 0.290 158 K C -0.059 176.535 176.600 -0.010 0.000 1.083 158 K CA -0.179 56.040 56.287 -0.114 0.000 0.918 158 K CB 0.490 32.834 32.500 -0.261 0.000 1.089 158 K HN 0.616 nan 8.250 nan 0.000 0.473 159 R N 1.184 121.702 120.500 0.031 0.000 2.668 159 R HA 0.618 6.498 4.340 2.567 0.000 0.279 159 R C -0.835 175.501 176.300 0.061 0.000 0.976 159 R CA -1.046 55.089 56.100 0.057 0.000 0.978 159 R CB 1.720 32.062 30.300 0.069 0.000 1.133 159 R HN 0.208 nan 8.270 nan 0.000 0.484 160 V N 0.629 120.572 119.914 0.048 0.000 2.777 160 V HA 0.678 6.338 4.120 2.567 0.000 0.306 160 V C -0.815 175.249 176.094 -0.049 0.000 1.112 160 V CA -0.400 61.905 62.300 0.008 0.000 0.917 160 V CB 2.089 33.903 31.823 -0.016 0.000 1.018 160 V HN 0.928 nan 8.190 nan 0.000 0.426 161 G N 3.780 112.510 108.800 -0.116 0.000 2.372 161 G HA2 0.577 6.077 3.960 2.567 0.000 0.323 161 G HA3 0.577 6.077 3.960 2.567 0.000 0.323 161 G C -1.038 173.379 174.900 -0.806 0.000 1.152 161 G CA -0.389 44.415 45.100 -0.494 0.000 0.906 161 G HN 1.264 nan 8.290 nan 0.000 0.460 162 V N 3.859 123.185 119.914 -0.978 0.000 2.304 162 V HA 0.732 6.392 4.120 2.567 0.000 0.278 162 V C -1.345 174.378 176.094 -0.619 0.000 1.018 162 V CA -0.918 60.961 62.300 -0.701 0.000 0.814 162 V CB -0.254 31.169 31.823 -0.666 0.000 1.021 162 V HN 0.438 nan 8.190 nan 0.000 0.440 163 F N 3.706 123.780 119.950 0.206 0.000 2.522 163 F HA 0.596 6.664 4.527 2.568 0.000 0.324 163 F C 0.843 176.756 175.800 0.187 0.000 1.077 163 F CA -0.928 57.174 58.000 0.171 0.000 0.944 163 F CB 1.828 40.896 39.000 0.113 0.000 1.175 163 F HN 0.563 nan 8.300 nan 0.000 0.468 164 Q N 0.102 120.060 119.800 0.264 0.000 2.453 164 Q HA -0.275 5.605 4.340 2.567 0.000 0.294 164 Q C 0.031 176.010 176.000 -0.034 0.000 1.295 164 Q CA 0.782 56.638 55.803 0.089 0.000 0.853 164 Q CB -1.648 27.129 28.738 0.065 0.000 1.193 164 Q HN 0.832 nan 8.270 nan 0.000 0.461 165 H N -0.961 118.029 119.070 -0.134 0.000 2.379 165 H HA 0.360 6.455 4.556 2.565 0.000 0.308 165 H C 1.399 176.412 175.328 -0.524 0.000 1.047 165 H CA 1.617 57.493 56.048 -0.286 0.000 1.371 165 H CB 0.632 30.123 29.762 -0.451 0.000 1.449 165 H HN 0.581 nan 8.280 nan 0.000 0.564 166 G N -1.472 107.079 108.800 -0.414 0.000 2.331 166 G HA2 -0.183 5.317 3.960 2.567 0.000 0.402 166 G HA3 -0.183 5.317 3.960 2.567 0.000 0.402 166 G C 0.657 175.292 174.900 -0.441 0.000 1.275 166 G CA -0.373 44.513 45.100 -0.356 0.000 1.003 166 G HN 0.285 nan 8.290 nan 0.000 0.500 167 C N 0.419 119.572 119.300 -0.245 0.000 2.409 167 C HA 0.043 6.043 4.460 2.567 0.000 0.288 167 C C 2.471 177.174 174.990 -0.479 0.000 1.395 167 C CA 1.893 60.711 59.018 -0.333 0.000 1.792 167 C CB -2.134 25.529 27.740 -0.129 0.000 1.847 167 C HN 0.626 nan 8.230 nan 0.000 0.534 168 F N 0.855 120.679 119.950 -0.211 0.000 2.743 168 F HA 0.410 6.478 4.527 2.569 0.000 0.297 168 F C 1.957 177.660 175.800 -0.162 0.000 1.131 168 F CA 0.307 58.195 58.000 -0.187 0.000 1.426 168 F CB -1.081 37.898 39.000 -0.034 0.000 1.116 168 F HN 0.005 nan 8.300 nan 0.000 0.583 169 A N 1.688 124.164 122.820 -0.575 0.000 2.032 169 A HA -0.034 5.826 4.320 2.567 0.000 0.221 169 A C 2.502 179.962 177.584 -0.207 0.000 1.165 169 A CA 1.607 53.403 52.037 -0.403 0.000 0.645 169 A CB -1.751 16.974 19.000 -0.458 0.000 0.807 169 A HN 0.539 nan 8.150 nan 0.000 0.453 170 G N -0.815 107.853 108.800 -0.220 0.000 2.485 170 G HA2 -0.026 5.474 3.960 2.567 0.000 0.221 170 G HA3 -0.026 5.474 3.960 2.567 0.000 0.221 170 G C 1.341 176.144 174.900 -0.163 0.000 1.115 170 G CA 1.339 46.311 45.100 -0.213 0.000 0.751 170 G HN 0.738 nan 8.290 nan 0.000 0.567 171 G N -0.404 108.322 108.800 -0.123 0.000 2.608 171 G HA2 0.007 5.507 3.960 2.567 0.000 0.210 171 G HA3 0.007 5.507 3.960 2.567 0.000 0.210 171 G C 1.837 176.705 174.900 -0.054 0.000 1.139 171 G CA 1.492 46.537 45.100 -0.091 0.000 0.812 171 G HN 0.510 nan 8.290 nan 0.000 0.529 172 T N -0.071 114.480 114.554 -0.005 0.000 2.833 172 T HA -0.100 5.790 4.350 2.567 0.000 0.269 172 T C 2.292 176.936 174.700 -0.093 0.000 1.054 172 T CA 1.711 63.801 62.100 -0.017 0.000 1.135 172 T CB -0.267 68.635 68.868 0.057 0.000 0.869 172 T HN -0.027 nan 8.240 nan 0.000 0.466 173 V N 1.165 121.014 119.914 -0.108 0.000 2.427 173 V HA 0.012 5.672 4.120 2.567 0.000 0.248 173 V C 2.731 178.769 176.094 -0.093 0.000 1.051 173 V CA 1.465 63.692 62.300 -0.120 0.000 1.048 173 V CB -0.579 31.173 31.823 -0.118 0.000 0.666 173 V HN 0.498 nan 8.190 nan 0.000 0.456 174 L N -0.387 120.801 121.223 -0.058 0.000 2.156 174 L HA -0.104 5.776 4.340 2.567 0.000 0.208 174 L C 2.652 179.461 176.870 -0.102 0.000 1.095 174 L CA 1.426 56.226 54.840 -0.066 0.000 0.770 174 L CB -0.512 41.520 42.059 -0.045 0.000 0.914 174 L HN 0.265 nan 8.230 nan 0.000 0.439 175 R N 0.365 120.798 120.500 -0.113 0.000 2.092 175 R HA -0.124 5.756 4.340 2.567 0.000 0.231 175 R C 2.257 178.484 176.300 -0.121 0.000 1.119 175 R CA 1.331 57.350 56.100 -0.136 0.000 0.970 175 R CB -0.076 30.140 30.300 -0.140 0.000 0.864 175 R HN 0.253 nan 8.270 nan 0.000 0.440 176 M N -0.210 119.323 119.600 -0.112 0.000 2.156 176 M HA 0.005 6.025 4.480 2.567 0.000 0.264 176 M C 2.443 178.673 176.300 -0.117 0.000 1.067 176 M CA 1.546 56.781 55.300 -0.108 0.000 1.131 176 M CB -0.104 32.429 32.600 -0.113 0.000 1.368 176 M HN 0.308 nan 8.290 nan 0.000 0.416 177 A N 0.726 123.474 122.820 -0.121 0.000 1.933 177 A HA -0.210 5.650 4.320 2.567 0.000 0.218 177 A C 2.153 179.661 177.584 -0.127 0.000 1.175 177 A CA 1.991 53.948 52.037 -0.133 0.000 0.628 177 A CB -0.686 18.238 19.000 -0.127 0.000 0.814 177 A HN 0.474 nan 8.150 nan 0.000 0.444 178 K N -0.466 119.871 120.400 -0.104 0.000 2.026 178 K HA -0.228 5.632 4.320 2.567 0.000 0.208 178 K C 1.317 177.872 176.600 -0.075 0.000 1.048 178 K CA 1.880 58.120 56.287 -0.078 0.000 0.929 178 K CB -0.290 32.164 32.500 -0.077 0.000 0.713 178 K HN 0.315 nan 8.250 nan 0.000 0.439 179 D N 0.859 121.206 120.400 -0.089 0.000 2.144 179 D HA -0.120 6.060 4.640 2.567 0.000 0.199 179 D C 1.993 178.230 176.300 -0.106 0.000 0.984 179 D CA 0.841 54.793 54.000 -0.080 0.000 0.834 179 D CB -0.023 40.731 40.800 -0.077 0.000 0.955 179 D HN 0.243 nan 8.370 nan 0.000 0.465 180 L N 0.357 121.485 121.223 -0.158 0.000 2.005 180 L HA -0.090 5.790 4.340 2.567 0.000 0.207 180 L C 2.454 179.147 176.870 -0.295 0.000 1.072 180 L CA 1.160 55.836 54.840 -0.273 0.000 0.744 180 L CB -0.490 41.326 42.059 -0.405 0.000 0.895 180 L HN -0.011 nan 8.230 nan 0.000 0.433 181 A N -0.410 122.274 122.820 -0.227 0.000 2.015 181 A HA -0.191 5.669 4.320 2.567 0.000 0.219 181 A C 2.078 179.613 177.584 -0.081 0.000 1.163 181 A CA 1.448 53.393 52.037 -0.154 0.000 0.646 181 A CB -0.321 18.613 19.000 -0.111 0.000 0.806 181 A HN 0.442 nan 8.150 nan 0.000 0.448 182 E N -1.160 119.004 120.200 -0.061 0.000 2.318 182 E HA -0.054 5.836 4.350 2.567 0.000 0.193 182 E C 1.200 177.778 176.600 -0.036 0.000 0.998 182 E CA 0.490 56.875 56.400 -0.025 0.000 0.859 182 E CB 0.036 29.742 29.700 0.010 0.000 0.812 182 E HN 0.589 nan 8.360 nan 0.000 0.492 183 N N 0.430 119.099 118.700 -0.052 0.000 2.280 183 N HA 0.014 6.294 4.740 2.567 0.000 0.192 183 N C -0.889 174.596 175.510 -0.041 0.000 1.109 183 N CA 0.124 53.148 53.050 -0.042 0.000 0.855 183 N CB 0.536 39.000 38.487 -0.037 0.000 0.974 183 N HN -0.075 nan 8.380 nan 0.000 0.482 184 N N 0.906 119.578 118.700 -0.046 0.000 2.576 184 N HA 0.092 6.372 4.740 2.567 0.000 0.269 184 N C -1.208 174.293 175.510 -0.014 0.000 1.058 184 N CA -0.392 52.648 53.050 -0.016 0.000 0.860 184 N CB 1.631 40.143 38.487 0.042 0.000 1.249 184 N HN 0.166 nan 8.380 nan 0.000 0.525 185 R N 0.589 121.072 120.500 -0.027 0.000 2.522 185 R HA 0.179 6.059 4.340 2.567 0.000 0.284 185 R C 1.013 177.314 176.300 0.002 0.000 1.032 185 R CA 1.501 57.589 56.100 -0.020 0.000 1.049 185 R CB 0.038 30.316 30.300 -0.036 0.000 0.956 185 R HN 0.807 nan 8.270 nan 0.000 0.422 186 G N 2.088 110.898 108.800 0.017 0.000 2.199 186 G HA2 -0.314 5.186 3.960 2.567 0.000 0.254 186 G HA3 -0.314 5.186 3.960 2.567 0.000 0.254 186 G C 0.077 175.017 174.900 0.066 0.000 0.982 186 G CA 0.084 45.207 45.100 0.038 0.000 0.632 186 G HN 0.928 nan 8.290 nan 0.000 0.529 187 A N 0.521 123.380 122.820 0.064 0.000 2.440 187 A HA 0.670 6.530 4.320 2.567 0.000 0.251 187 A C 0.603 178.224 177.584 0.061 0.000 1.089 187 A CA 0.274 52.375 52.037 0.107 0.000 0.779 187 A CB 0.311 19.350 19.000 0.066 0.000 1.022 187 A HN 0.352 nan 8.150 nan 0.000 0.492 188 R N 2.290 122.845 120.500 0.092 0.000 2.435 188 R HA 0.396 6.276 4.340 2.567 0.000 0.308 188 R C -1.406 174.866 176.300 -0.047 0.000 0.975 188 R CA -0.498 55.584 56.100 -0.030 0.000 0.867 188 R CB 1.376 31.673 30.300 -0.006 0.000 1.171 188 R HN 0.471 nan 8.270 nan 0.000 0.470 189 V N 4.324 124.168 119.914 -0.117 0.000 2.439 189 V HA 0.283 5.943 4.120 2.567 0.000 0.282 189 V C 0.117 176.109 176.094 -0.170 0.000 1.039 189 V CA -0.911 61.337 62.300 -0.087 0.000 0.913 189 V CB 1.530 33.277 31.823 -0.126 0.000 0.983 189 V HN 0.447 nan 8.190 nan 0.000 0.460 190 L N 6.952 128.102 121.223 -0.120 0.000 2.257 190 L HA 0.536 6.416 4.340 2.567 0.000 0.290 190 L C -0.298 176.504 176.870 -0.114 0.000 1.044 190 L CA 0.237 54.989 54.840 -0.146 0.000 0.810 190 L CB 1.286 43.291 42.059 -0.089 0.000 1.193 190 L HN 0.448 nan 8.230 nan 0.000 0.425 191 V N 7.400 127.213 119.914 -0.169 0.000 2.350 191 V HA 0.476 6.136 4.120 2.567 0.000 0.276 191 V C 0.150 176.107 176.094 -0.228 0.000 1.028 191 V CA -0.276 61.906 62.300 -0.197 0.000 0.860 191 V CB 1.187 32.860 31.823 -0.251 0.000 0.990 191 V HN 0.620 nan 8.190 nan 0.000 0.453 192 I N 4.296 124.740 120.570 -0.209 0.000 2.498 192 I HA 0.487 6.198 4.170 2.567 0.000 0.290 192 I C -0.779 175.039 176.117 -0.498 0.000 1.032 192 I CA -0.282 60.866 61.300 -0.253 0.000 1.073 192 I CB 2.136 40.114 38.000 -0.038 0.000 1.251 192 I HN 0.477 nan 8.210 nan 0.000 0.426 193 C N 3.949 123.016 119.300 -0.389 0.000 2.356 193 C HA 0.539 6.539 4.460 2.567 0.000 0.324 193 C C 0.220 175.055 174.990 -0.258 0.000 1.167 193 C CA -0.509 58.287 59.018 -0.371 0.000 1.420 193 C CB 0.698 28.371 27.740 -0.112 0.000 2.036 193 C HN 0.761 nan 8.230 nan 0.000 0.435 194 S N 3.093 118.591 115.700 -0.338 0.000 2.502 194 S HA 0.692 6.702 4.470 2.567 0.000 0.304 194 S C -0.936 173.648 174.600 -0.027 0.000 1.097 194 S CA -0.293 57.862 58.200 -0.074 0.000 1.045 194 S CB 0.584 63.851 63.200 0.112 0.000 1.019 194 S HN 0.758 nan 8.310 nan 0.000 0.481 195 E N 1.816 122.013 120.200 -0.006 0.000 2.340 195 E HA 0.478 6.368 4.350 2.567 0.000 0.273 195 E C -1.076 175.531 176.600 0.013 0.000 0.891 195 E CA -0.687 55.706 56.400 -0.012 0.000 0.757 195 E CB 2.117 31.784 29.700 -0.054 0.000 1.231 195 E HN 0.522 nan 8.360 nan 0.000 0.439 196 T N -0.571 113.990 114.554 0.012 0.000 2.923 196 T HA 0.259 6.149 4.350 2.567 0.000 0.311 196 T C 0.576 175.313 174.700 0.062 0.000 1.183 196 T CA -0.314 61.816 62.100 0.050 0.000 1.020 196 T CB 1.239 70.115 68.868 0.015 0.000 1.165 196 T HN 0.476 nan 8.240 nan 0.000 0.482 197 T N 1.119 115.752 114.554 0.132 0.000 3.118 197 T HA 0.199 6.089 4.350 2.567 0.000 0.260 197 T C 2.197 177.031 174.700 0.223 0.000 1.139 197 T CA 0.730 62.936 62.100 0.176 0.000 1.085 197 T CB -0.289 68.736 68.868 0.262 0.000 0.934 197 T HN 0.682 nan 8.240 nan 0.000 0.518 198 A N 1.245 124.188 122.820 0.205 0.000 1.948 198 A HA -0.038 5.823 4.320 2.567 0.000 0.220 198 A C 2.435 180.120 177.584 0.168 0.000 1.177 198 A CA 1.669 53.838 52.037 0.220 0.000 0.636 198 A CB -1.081 18.031 19.000 0.187 0.000 0.815 198 A HN 0.480 nan 8.150 nan 0.000 0.449 199 V N -1.430 118.546 119.914 0.104 0.000 3.461 199 V HA 0.021 5.681 4.120 2.567 0.000 0.267 199 V C 1.926 178.071 176.094 0.086 0.000 1.186 199 V CA 2.297 64.641 62.300 0.072 0.000 1.154 199 V CB 0.116 31.952 31.823 0.022 0.000 0.802 199 V HN 0.626 nan 8.190 nan 0.000 0.474 200 T N -1.287 113.344 114.554 0.130 0.000 2.958 200 T HA 0.220 6.110 4.350 2.567 0.000 0.256 200 T C 0.282 175.109 174.700 0.211 0.000 0.983 200 T CA -0.400 61.780 62.100 0.134 0.000 0.924 200 T CB -0.189 68.722 68.868 0.071 0.000 1.136 200 T HN 0.377 nan 8.240 nan 0.000 0.506 201 F N 5.722 125.760 119.950 0.146 0.000 2.571 201 F HA 0.388 4.963 4.527 0.080 0.000 0.384 201 F C 0.423 176.320 175.800 0.162 0.000 1.058 201 F CA -0.309 57.805 58.000 0.190 0.000 1.200 201 F CB 0.268 39.392 39.000 0.207 0.000 1.077 201 F HN 0.197 nan 8.300 nan 0.000 0.558 202 R N 4.188 124.408 120.500 -0.468 0.000 2.817 202 R HA 0.731 6.612 4.340 2.567 0.000 0.268 202 R C -0.241 175.808 176.300 -0.419 0.000 1.027 202 R CA -0.980 54.934 56.100 -0.310 0.000 0.928 202 R CB 0.453 30.718 30.300 -0.059 0.000 1.228 202 R HN 0.733 nan 8.270 nan 0.000 0.469 203 G N 0.923 109.589 108.800 -0.224 0.000 2.699 203 G HA2 0.324 5.824 3.960 2.567 0.000 0.246 203 G HA3 0.324 5.824 3.960 2.567 0.000 0.246 203 G C -2.110 172.677 174.900 -0.189 0.000 1.219 203 G CA -1.024 43.882 45.100 -0.323 0.000 0.866 203 G HN 0.527 nan 8.290 nan 0.000 0.572 204 P HA 0.323 nan 4.420 nan 0.000 0.276 204 P C -0.688 176.341 177.300 -0.451 0.000 1.252 204 P CA -0.278 62.615 63.100 -0.345 0.000 0.802 204 P CB 1.855 33.227 31.700 -0.546 0.000 1.035 205 S N -0.288 115.139 115.700 -0.454 0.000 2.543 205 S HA 0.199 6.209 4.470 2.567 0.000 0.271 205 S C 0.728 175.198 174.600 -0.217 0.000 1.148 205 S CA -0.592 57.275 58.200 -0.555 0.000 0.914 205 S CB 0.950 63.312 63.200 -1.396 0.000 1.096 205 S HN 0.468 nan 8.310 nan 0.000 0.471 206 E N 2.254 122.378 120.200 -0.127 0.000 2.435 206 E HA -0.032 5.858 4.350 2.567 0.000 0.195 206 E C 1.172 177.727 176.600 -0.076 0.000 1.029 206 E CA 1.056 57.425 56.400 -0.051 0.000 0.865 206 E CB -0.542 29.146 29.700 -0.019 0.000 0.833 206 E HN 0.659 nan 8.360 nan 0.000 0.510 207 T N -1.821 112.659 114.554 -0.122 0.000 3.122 207 T HA 0.085 5.975 4.350 2.567 0.000 0.250 207 T C 0.511 174.888 174.700 -0.538 0.000 1.067 207 T CA -0.239 61.710 62.100 -0.252 0.000 0.966 207 T CB -0.263 68.465 68.868 -0.232 0.000 1.002 207 T HN 0.163 nan 8.240 nan 0.000 0.542 208 H N 0.769 119.813 119.070 -0.043 0.000 2.712 208 H HA 0.355 6.455 4.556 2.573 0.000 0.226 208 H C 0.857 176.211 175.328 0.044 0.000 1.422 208 H CA -0.407 55.664 56.048 0.039 0.000 1.270 208 H CB 0.319 30.184 29.762 0.172 0.000 1.891 208 H HN 0.217 nan 8.280 nan 0.000 0.518 209 L N 0.565 121.834 121.223 0.076 0.000 2.187 209 L HA -0.208 5.672 4.340 2.567 0.000 0.213 209 L C 2.409 179.352 176.870 0.122 0.000 1.100 209 L CA 1.553 56.449 54.840 0.094 0.000 0.765 209 L CB -0.112 41.980 42.059 0.055 0.000 0.904 209 L HN 0.417 nan 8.230 nan 0.000 0.437 210 D N -1.251 119.212 120.400 0.104 0.000 2.219 210 D HA -0.205 5.975 4.640 2.567 0.000 0.205 210 D C 2.097 178.503 176.300 0.176 0.000 0.970 210 D CA 1.379 55.428 54.000 0.082 0.000 0.851 210 D CB -0.091 40.701 40.800 -0.014 0.000 0.943 210 D HN 0.197 nan 8.370 nan 0.000 0.488 211 S N -0.703 115.145 115.700 0.246 0.000 2.446 211 S HA 0.049 6.059 4.470 2.567 0.000 0.225 211 S C 2.023 176.822 174.600 0.331 0.000 1.016 211 S CA -0.194 58.230 58.200 0.372 0.000 0.943 211 S CB -0.297 63.157 63.200 0.424 0.000 0.786 211 S HN 0.251 nan 8.310 nan 0.000 0.508 212 L N 1.130 122.511 121.223 0.263 0.000 1.961 212 L HA -0.102 5.778 4.340 2.567 0.000 0.210 212 L C 2.414 179.463 176.870 0.299 0.000 1.072 212 L CA 1.666 56.682 54.840 0.294 0.000 0.749 212 L CB -0.814 41.429 42.059 0.307 0.000 0.889 212 L HN 0.214 nan 8.230 nan 0.000 0.432 213 V N 0.428 120.461 119.914 0.199 0.000 2.236 213 V HA -0.385 5.275 4.120 2.567 0.000 0.255 213 V C 2.569 178.660 176.094 -0.005 0.000 1.068 213 V CA 2.336 64.683 62.300 0.078 0.000 1.044 213 V CB -1.671 30.203 31.823 0.084 0.000 0.653 213 V HN 0.697 nan 8.190 nan 0.000 0.448 214 G N -1.090 107.755 108.800 0.075 0.000 2.507 214 G HA2 -0.298 5.203 3.960 2.567 0.000 0.221 214 G HA3 -0.298 5.203 3.960 2.567 0.000 0.221 214 G C 1.399 176.229 174.900 -0.117 0.000 1.119 214 G CA 0.867 45.826 45.100 -0.236 0.000 0.751 214 G HN 0.525 nan 8.290 nan 0.000 0.574 215 Q N 0.036 119.897 119.800 0.102 0.000 2.369 215 Q HA 0.149 6.029 4.340 2.567 0.000 0.206 215 Q C 2.534 178.636 176.000 0.170 0.000 0.963 215 Q CA 1.089 56.956 55.803 0.106 0.000 0.894 215 Q CB -0.177 28.483 28.738 -0.131 0.000 0.965 215 Q HN 0.533 nan 8.270 nan 0.000 0.475 216 A N -0.805 122.069 122.820 0.091 0.000 2.197 216 A HA 0.173 6.034 4.320 2.567 0.000 0.210 216 A C 1.908 179.380 177.584 -0.187 0.000 1.180 216 A CA 0.045 52.050 52.037 -0.054 0.000 0.846 216 A CB 0.101 18.889 19.000 -0.353 0.000 0.884 216 A HN 0.238 nan 8.150 nan 0.000 0.487 217 L N -1.356 119.687 121.223 -0.301 0.000 2.189 217 L HA 0.207 6.087 4.340 2.567 0.000 0.199 217 L C 0.118 176.831 176.870 -0.263 0.000 1.074 217 L CA 0.004 54.620 54.840 -0.373 0.000 0.783 217 L CB -0.525 41.181 42.059 -0.588 0.000 0.955 217 L HN 0.239 nan 8.230 nan 0.000 0.460 218 F N 0.877 120.796 119.950 -0.052 0.000 2.529 218 F HA 0.423 6.480 4.527 2.550 0.000 0.365 218 F C 0.950 176.736 175.800 -0.022 0.000 1.102 218 F CA -0.508 57.464 58.000 -0.047 0.000 1.271 218 F CB -0.131 38.827 39.000 -0.071 0.000 1.120 218 F HN -0.128 nan 8.300 nan 0.000 0.579 219 G N 1.278 110.198 108.800 0.200 0.000 2.798 219 G HA2 0.559 6.059 3.960 2.567 0.000 0.286 219 G HA3 0.559 6.059 3.960 2.567 0.000 0.286 219 G C -1.784 173.189 174.900 0.122 0.000 1.389 219 G CA -0.884 44.295 45.100 0.131 0.000 0.894 219 G HN 0.384 nan 8.290 nan 0.000 0.488 220 D N -0.830 119.656 120.400 0.145 0.000 2.198 220 D HA 0.714 6.894 4.640 2.567 0.000 0.247 220 D C 0.330 176.687 176.300 0.094 0.000 1.010 220 D CA 0.193 54.266 54.000 0.122 0.000 0.880 220 D CB 1.836 42.739 40.800 0.171 0.000 1.209 220 D HN 0.837 nan 8.370 nan 0.000 0.451 221 G N -0.988 107.833 108.800 0.035 0.000 2.387 221 G HA2 0.616 6.116 3.960 2.567 0.000 0.294 221 G HA3 0.616 6.116 3.960 2.567 0.000 0.294 221 G C -1.964 172.980 174.900 0.072 0.000 1.509 221 G CA -0.509 44.605 45.100 0.023 0.000 0.806 221 G HN 0.564 nan 8.290 nan 0.000 0.546 222 A N -0.105 122.824 122.820 0.181 0.000 2.422 222 A HA 0.953 6.813 4.320 2.567 0.000 0.302 222 A C -0.009 177.687 177.584 0.188 0.000 1.041 222 A CA 0.150 52.268 52.037 0.135 0.000 0.708 222 A CB 1.727 20.776 19.000 0.082 0.000 1.257 222 A HN 2.229 nan 8.150 nan 0.000 0.414 223 S N 0.675 116.437 115.700 0.102 0.000 2.568 223 S HA 0.921 6.931 4.470 2.567 0.000 0.293 223 S C -0.480 174.049 174.600 -0.119 0.000 1.089 223 S CA -0.088 58.116 58.200 0.007 0.000 0.945 223 S CB 1.904 65.187 63.200 0.139 0.000 1.077 223 S HN 2.274 nan 8.310 nan 0.000 0.485 224 A N 2.319 125.040 122.820 -0.165 0.000 2.455 224 A HA 0.779 6.639 4.320 2.567 0.000 0.300 224 A C -1.193 176.268 177.584 -0.206 0.000 1.040 224 A CA -0.804 51.125 52.037 -0.180 0.000 0.697 224 A CB 1.006 19.943 19.000 -0.105 0.000 1.265 224 A HN 0.892 nan 8.150 nan 0.000 0.407 225 L N 2.436 123.511 121.223 -0.246 0.000 2.354 225 L HA 0.622 6.502 4.340 2.567 0.000 0.264 225 L C -0.944 175.775 176.870 -0.251 0.000 1.008 225 L CA -0.898 53.803 54.840 -0.232 0.000 0.819 225 L CB 2.005 43.904 42.059 -0.267 0.000 1.339 225 L HN 0.485 nan 8.230 nan 0.000 0.420 226 I N 2.795 123.193 120.570 -0.287 0.000 2.382 226 I HA 0.397 6.107 4.170 2.567 0.000 0.286 226 I C -0.320 175.587 176.117 -0.350 0.000 1.002 226 I CA -0.398 60.625 61.300 -0.463 0.000 1.135 226 I CB 1.845 39.363 38.000 -0.805 0.000 1.288 226 I HN 0.192 nan 8.210 nan 0.000 0.448 227 V N 5.323 125.062 119.914 -0.292 0.000 2.581 227 V HA 0.954 6.614 4.120 2.567 0.000 0.303 227 V C 0.319 176.310 176.094 -0.171 0.000 1.041 227 V CA -0.395 61.793 62.300 -0.187 0.000 0.907 227 V CB 2.000 33.735 31.823 -0.146 0.000 0.994 227 V HN 0.942 nan 8.190 nan 0.000 0.442 228 G N 2.262 111.003 108.800 -0.099 0.000 2.616 228 G HA2 0.696 6.196 3.960 2.567 0.000 0.294 228 G HA3 0.696 6.196 3.960 2.567 0.000 0.294 228 G C -1.144 173.756 174.900 -0.000 0.000 1.489 228 G CA 0.000 45.071 45.100 -0.049 0.000 0.836 228 G HN 1.023 nan 8.290 nan 0.000 0.527 229 A N 0.820 123.646 122.820 0.011 0.000 2.279 229 A HA 0.739 6.599 4.320 2.567 0.000 0.303 229 A C 0.119 177.725 177.584 0.037 0.000 1.108 229 A CA 0.065 52.121 52.037 0.032 0.000 0.830 229 A CB 0.273 19.285 19.000 0.020 0.000 1.106 229 A HN 1.305 nan 8.150 nan 0.000 0.493 230 D N 0.050 120.474 120.400 0.039 0.000 3.205 230 D HA -0.104 6.076 4.640 2.567 0.000 0.227 230 D C -2.335 173.993 176.300 0.046 0.000 1.171 230 D CA 0.782 54.802 54.000 0.033 0.000 0.929 230 D CB -1.553 39.258 40.800 0.018 0.000 0.900 230 D HN 0.450 nan 8.370 nan 0.000 0.404 231 P HA 0.212 nan 4.420 nan 0.000 0.276 231 P C 0.693 178.024 177.300 0.051 0.000 1.230 231 P CA -0.489 62.653 63.100 0.070 0.000 0.776 231 P CB 0.779 32.521 31.700 0.069 0.000 0.888 232 I N 5.741 126.344 120.570 0.054 0.000 2.662 232 I HA 0.038 5.748 4.170 2.567 0.000 0.285 232 I C -1.422 174.704 176.117 0.014 0.000 1.161 232 I CA -1.612 59.703 61.300 0.024 0.000 1.415 232 I CB -0.310 37.697 38.000 0.010 0.000 1.385 232 I HN 0.224 nan 8.210 nan 0.000 0.552 233 P HA -0.125 nan 4.420 nan 0.000 0.265 233 P C 0.002 177.297 177.300 -0.008 0.000 1.187 233 P CA 0.056 63.156 63.100 -0.000 0.000 0.766 233 P CB 0.478 32.177 31.700 -0.002 0.000 0.820 234 Q N -0.391 119.404 119.800 -0.009 0.000 2.401 234 Q HA -0.232 5.648 4.340 2.567 0.000 0.244 234 Q C -0.504 175.481 176.000 -0.024 0.000 0.941 234 Q CA 1.399 57.192 55.803 -0.016 0.000 1.179 234 Q CB -2.494 26.233 28.738 -0.018 0.000 1.665 234 Q HN 0.252 nan 8.270 nan 0.000 0.547 235 V N -0.851 119.048 119.914 -0.024 0.000 3.090 235 V HA 0.155 5.815 4.120 2.567 0.000 0.237 235 V C 0.665 176.735 176.094 -0.041 0.000 1.209 235 V CA 1.278 63.550 62.300 -0.048 0.000 1.209 235 V CB 0.706 32.495 31.823 -0.057 0.000 0.971 235 V HN 0.365 nan 8.190 nan 0.000 0.477 236 E N 0.744 120.948 120.200 0.007 0.000 2.187 236 E HA 0.461 6.352 4.350 2.567 0.000 0.268 236 E C -0.780 175.857 176.600 0.062 0.000 0.896 236 E CA -0.477 55.969 56.400 0.075 0.000 0.766 236 E CB 2.515 32.312 29.700 0.162 0.000 1.142 236 E HN 0.110 nan 8.360 nan 0.000 0.408 237 K N 2.079 122.519 120.400 0.068 0.000 2.339 237 K HA 0.544 6.404 4.320 2.567 0.000 0.264 237 K C -1.054 175.553 176.600 0.012 0.000 0.986 237 K CA -0.413 55.887 56.287 0.022 0.000 0.866 237 K CB 1.163 33.663 32.500 -0.000 0.000 1.103 237 K HN 0.579 nan 8.250 nan 0.000 0.441 238 A N 2.580 125.393 122.820 -0.012 0.000 2.302 238 A HA 0.357 6.217 4.320 2.567 0.000 0.285 238 A C 0.751 178.259 177.584 -0.128 0.000 1.105 238 A CA -0.611 51.404 52.037 -0.037 0.000 0.816 238 A CB 0.285 19.278 19.000 -0.012 0.000 1.067 238 A HN 1.059 nan 8.150 nan 0.000 0.489 239 C N -1.803 117.370 119.300 -0.212 0.000 3.276 239 C HA 0.689 6.689 4.460 2.567 0.000 0.512 239 C C -0.092 174.406 174.990 -0.820 0.000 1.376 239 C CA -0.481 58.218 59.018 -0.531 0.000 2.319 239 C CB -0.940 26.437 27.740 -0.606 0.000 3.330 239 C HN 0.523 nan 8.230 nan 0.000 0.596 240 F N 1.629 121.571 119.950 -0.014 0.000 2.578 240 F HA 0.637 6.704 4.527 2.567 0.000 0.311 240 F C -0.337 175.450 175.800 -0.022 0.000 1.094 240 F CA -0.578 57.422 58.000 -0.000 0.000 0.923 240 F CB 1.264 40.280 39.000 0.027 0.000 1.230 240 F HN 0.077 nan 8.300 nan 0.000 0.450 241 E N 2.843 123.127 120.200 0.140 0.000 2.256 241 E HA 0.544 6.434 4.350 2.567 0.000 0.267 241 E C -1.158 175.371 176.600 -0.119 0.000 0.892 241 E CA -0.922 55.474 56.400 -0.008 0.000 0.775 241 E CB 2.565 32.229 29.700 -0.060 0.000 1.207 241 E HN 0.269 nan 8.360 nan 0.000 0.420 242 I N 3.349 123.819 120.570 -0.167 0.000 2.287 242 I HA 0.075 5.786 4.170 2.567 0.000 0.290 242 I C 0.963 176.849 176.117 -0.385 0.000 1.069 242 I CA -0.085 61.090 61.300 -0.208 0.000 1.237 242 I CB 0.466 38.393 38.000 -0.123 0.000 1.418 242 I HN 0.461 nan 8.210 nan 0.000 0.481 243 V N 5.989 125.611 119.914 -0.487 0.000 2.331 243 V HA 0.013 5.674 4.120 2.567 0.000 0.242 243 V C 0.149 176.233 176.094 -0.017 0.000 1.034 243 V CA 1.138 63.075 62.300 -0.604 0.000 1.027 243 V CB 0.132 31.599 31.823 -0.594 0.000 0.667 243 V HN 0.821 nan 8.190 nan 0.000 0.457 244 W N -1.392 119.800 121.300 -0.179 0.000 3.256 244 W HA 0.563 6.763 4.660 2.567 0.000 0.324 244 W C -0.592 175.840 176.519 -0.146 0.000 1.196 244 W CA -0.254 57.043 57.345 -0.079 0.000 1.206 244 W CB 1.778 31.250 29.460 0.020 0.000 1.385 244 W HN -0.120 nan 8.180 nan 0.000 0.522 245 T N 2.722 116.774 114.554 -0.836 0.000 2.916 245 T HA 0.891 6.781 4.350 2.567 0.000 0.292 245 T C -1.329 172.645 174.700 -1.209 0.000 1.064 245 T CA -0.131 61.510 62.100 -0.764 0.000 1.011 245 T CB 1.302 69.898 68.868 -0.455 0.000 1.152 245 T HN 1.213 nan 8.240 nan 0.000 0.510 246 A N 2.001 124.416 122.820 -0.674 0.000 2.590 246 A HA 0.678 6.538 4.320 2.567 0.000 0.294 246 A C -1.570 175.881 177.584 -0.221 0.000 1.046 246 A CA -0.652 51.092 52.037 -0.488 0.000 0.684 246 A CB 1.493 20.215 19.000 -0.463 0.000 1.279 246 A HN 0.832 nan 8.150 nan 0.000 0.415 247 Q N 0.397 120.105 119.800 -0.153 0.000 2.359 247 Q HA 0.768 6.648 4.340 2.567 0.000 0.274 247 Q C -1.340 174.611 176.000 -0.081 0.000 1.074 247 Q CA -0.335 55.400 55.803 -0.114 0.000 0.810 247 Q CB 2.467 31.122 28.738 -0.139 0.000 1.342 247 Q HN 1.019 nan 8.270 nan 0.000 0.427 248 T N 1.130 115.641 114.554 -0.071 0.000 2.853 248 T HA 0.497 6.387 4.350 2.567 0.000 0.311 248 T C -1.739 172.923 174.700 -0.063 0.000 1.307 248 T CA -0.360 61.714 62.100 -0.043 0.000 1.019 248 T CB 1.713 70.589 68.868 0.013 0.000 1.264 248 T HN 0.348 nan 8.240 nan 0.000 0.497 249 V N 4.219 124.105 119.914 -0.046 0.000 2.328 249 V HA 0.403 6.063 4.120 2.567 0.000 0.278 249 V C 0.461 176.544 176.094 -0.018 0.000 1.021 249 V CA -0.765 61.509 62.300 -0.044 0.000 0.838 249 V CB 1.168 32.966 31.823 -0.040 0.000 0.999 249 V HN 0.796 nan 8.190 nan 0.000 0.447 250 V N 5.450 125.355 119.914 -0.015 0.000 2.585 250 V HA 0.314 5.974 4.120 2.567 0.000 0.296 250 V C -1.649 174.441 176.094 -0.008 0.000 1.035 250 V CA -1.594 60.701 62.300 -0.009 0.000 1.084 250 V CB 0.086 31.898 31.823 -0.018 0.000 0.953 250 V HN 0.726 nan 8.190 nan 0.000 0.483 251 P HA -0.117 nan 4.420 nan 0.000 0.266 251 P C 0.474 177.772 177.300 -0.004 0.000 1.186 251 P CA 0.344 63.443 63.100 -0.003 0.000 0.767 251 P CB 0.180 31.881 31.700 0.000 0.000 0.820 252 N N 1.516 120.215 118.700 -0.002 0.000 2.696 252 N HA -0.223 6.057 4.740 2.567 0.000 0.271 252 N C -0.269 175.240 175.510 -0.002 0.000 0.997 252 N CA 1.077 54.126 53.050 -0.001 0.000 0.801 252 N CB -0.904 37.582 38.487 -0.002 0.000 0.913 252 N HN 0.535 nan 8.380 nan 0.000 0.557 253 S N -0.585 115.115 115.700 0.000 0.000 3.021 253 S HA 0.176 6.186 4.470 2.567 0.000 0.252 253 S C -0.035 174.572 174.600 0.011 0.000 0.996 253 S CA -0.674 57.527 58.200 0.002 0.000 1.084 253 S CB 0.521 63.720 63.200 -0.001 0.000 1.021 253 S HN 0.384 nan 8.310 nan 0.000 0.566 254 E N 0.879 121.085 120.200 0.010 0.000 2.373 254 E HA 0.436 6.326 4.350 2.567 0.000 0.267 254 E C 1.226 177.835 176.600 0.016 0.000 1.032 254 E CA 0.940 57.350 56.400 0.016 0.000 0.889 254 E CB 0.452 30.160 29.700 0.012 0.000 0.984 254 E HN 0.624 nan 8.360 nan 0.000 0.425 255 G N 2.738 111.552 108.800 0.023 0.000 2.234 255 G HA2 -0.411 5.089 3.960 2.567 0.000 0.260 255 G HA3 -0.411 5.089 3.960 2.567 0.000 0.260 255 G C 1.018 175.924 174.900 0.011 0.000 0.987 255 G CA 0.700 45.809 45.100 0.015 0.000 0.625 255 G HN 0.705 nan 8.290 nan 0.000 0.532 256 A N -0.415 122.418 122.820 0.022 0.000 1.902 256 A HA 0.452 6.312 4.320 2.567 0.000 0.217 256 A C 1.184 178.794 177.584 0.044 0.000 1.181 256 A CA 1.631 53.682 52.037 0.024 0.000 0.623 256 A CB -0.057 18.961 19.000 0.030 0.000 0.818 256 A HN 0.955 nan 8.150 nan 0.000 0.443 257 I N -1.791 118.830 120.570 0.084 0.000 2.533 257 I HA 0.617 6.327 4.170 2.567 0.000 0.290 257 I C 0.107 176.307 176.117 0.139 0.000 1.056 257 I CA -0.360 61.029 61.300 0.149 0.000 1.057 257 I CB 2.256 40.402 38.000 0.244 0.000 1.240 257 I HN 0.263 nan 8.210 nan 0.000 0.423 258 G N 3.112 111.996 108.800 0.140 0.000 2.523 258 G HA2 0.704 6.204 3.960 2.567 0.000 0.291 258 G HA3 0.704 6.204 3.960 2.567 0.000 0.291 258 G C -1.635 173.364 174.900 0.165 0.000 1.450 258 G CA -0.507 44.670 45.100 0.129 0.000 0.790 258 G HN 0.868 nan 8.290 nan 0.000 0.496 259 G N -0.554 108.328 108.800 0.136 0.000 2.742 259 G HA2 0.656 6.156 3.960 2.567 0.000 0.296 259 G HA3 0.656 6.156 3.960 2.567 0.000 0.296 259 G C -1.505 173.441 174.900 0.077 0.000 1.436 259 G CA -0.783 44.402 45.100 0.143 0.000 0.928 259 G HN 0.545 nan 8.290 nan 0.000 0.520 260 K N 0.839 121.275 120.400 0.059 0.000 2.426 260 K HA 0.527 6.387 4.320 2.567 0.000 0.254 260 K C -0.845 175.765 176.600 0.017 0.000 0.936 260 K CA -0.840 55.465 56.287 0.029 0.000 0.801 260 K CB 3.167 35.676 32.500 0.015 0.000 1.139 260 K HN 0.226 nan 8.250 nan 0.000 0.424 261 V N 5.022 124.943 119.914 0.010 0.000 2.372 261 V HA 0.239 5.899 4.120 2.567 0.000 0.261 261 V C 0.180 176.269 176.094 -0.009 0.000 1.055 261 V CA -0.286 62.014 62.300 0.001 0.000 0.930 261 V CB -0.033 31.790 31.823 -0.001 0.000 1.031 261 V HN 0.622 nan 8.190 nan 0.000 0.479 262 R N 2.947 123.436 120.500 -0.018 0.000 2.960 262 R HA 0.450 6.330 4.340 2.567 0.000 0.249 262 R C 0.949 177.231 176.300 -0.029 0.000 1.192 262 R CA -0.891 55.193 56.100 -0.026 0.000 1.035 262 R CB 0.780 31.057 30.300 -0.038 0.000 1.234 262 R HN 0.561 nan 8.270 nan 0.000 0.493 263 E N 0.518 120.700 120.200 -0.031 0.000 2.396 263 E HA -0.118 5.772 4.350 2.567 0.000 0.200 263 E C 1.292 177.871 176.600 -0.035 0.000 1.023 263 E CA 1.168 57.551 56.400 -0.028 0.000 0.857 263 E CB 0.086 29.771 29.700 -0.025 0.000 0.775 263 E HN 0.360 nan 8.360 nan 0.000 0.525 264 V N -3.790 116.092 119.914 -0.053 0.000 3.542 264 V HA 0.464 6.124 4.120 2.567 0.000 0.296 264 V C 0.778 176.841 176.094 -0.051 0.000 1.364 264 V CA 0.179 62.438 62.300 -0.069 0.000 1.118 264 V CB -0.348 31.397 31.823 -0.130 0.000 0.972 264 V HN 0.229 nan 8.190 nan 0.000 0.430 265 G N 0.276 109.058 108.800 -0.031 0.000 2.472 265 G HA2 -0.127 5.373 3.960 2.567 0.000 0.205 265 G HA3 -0.127 5.373 3.960 2.567 0.000 0.205 265 G C -0.855 174.039 174.900 -0.009 0.000 1.270 265 G CA -0.278 44.816 45.100 -0.010 0.000 0.974 265 G HN 0.430 nan 8.290 nan 0.000 0.542 266 L N 2.533 123.762 121.223 0.011 0.000 2.295 266 L HA 0.481 6.361 4.340 2.567 0.000 0.288 266 L C 1.476 178.376 176.870 0.050 0.000 1.079 266 L CA 0.105 54.960 54.840 0.025 0.000 0.830 266 L CB 0.215 42.288 42.059 0.023 0.000 1.200 266 L HN 1.018 nan 8.230 nan 0.000 0.438 267 T N 1.343 115.922 114.554 0.042 0.000 2.816 267 T HA 0.398 6.288 4.350 2.567 0.000 0.282 267 T C -0.579 174.247 174.700 0.209 0.000 0.993 267 T CA -0.517 61.620 62.100 0.063 0.000 0.994 267 T CB 1.746 70.598 68.868 -0.025 0.000 1.025 267 T HN 0.371 nan 8.240 nan 0.000 0.529 268 F N 1.850 121.840 119.950 0.066 0.000 2.607 268 F HA 0.375 6.440 4.527 2.564 0.000 0.322 268 F C -1.085 174.803 175.800 0.147 0.000 1.176 268 F CA -0.911 57.161 58.000 0.120 0.000 0.977 268 F CB 1.776 40.891 39.000 0.192 0.000 1.242 268 F HN 0.746 nan 8.300 nan 0.000 0.465 269 Q N 6.137 125.610 119.800 -0.545 0.000 2.274 269 Q HA 0.634 6.514 4.340 2.567 0.000 0.260 269 Q C -2.005 173.521 176.000 -0.790 0.000 0.974 269 Q CA -1.094 54.402 55.803 -0.511 0.000 0.876 269 Q CB 2.802 31.436 28.738 -0.173 0.000 1.297 269 Q HN 0.853 nan 8.270 nan 0.000 0.446 270 L N 1.648 122.539 121.223 -0.553 0.000 2.549 270 L HA 0.357 6.237 4.340 2.567 0.000 0.260 270 L C -1.066 175.747 176.870 -0.095 0.000 1.109 270 L CA -0.125 54.536 54.840 -0.300 0.000 0.900 270 L CB 1.349 43.264 42.059 -0.240 0.000 1.119 270 L HN 0.587 nan 8.230 nan 0.000 0.471 271 K N 1.854 122.223 120.400 -0.052 0.000 2.485 271 K HA 0.264 6.124 4.320 2.567 0.000 0.277 271 K C 1.249 177.848 176.600 -0.001 0.000 0.990 271 K CA 0.626 56.901 56.287 -0.021 0.000 0.994 271 K CB 0.715 33.207 32.500 -0.013 0.000 0.906 271 K HN 0.745 nan 8.250 nan 0.000 0.488 272 G N 1.584 110.383 108.800 -0.002 0.000 2.498 272 G HA2 -0.236 5.264 3.960 2.567 0.000 0.219 272 G HA3 -0.236 5.264 3.960 2.567 0.000 0.219 272 G C 1.209 176.107 174.900 -0.002 0.000 1.119 272 G CA 0.802 45.904 45.100 0.002 0.000 0.766 272 G HN 0.677 nan 8.290 nan 0.000 0.552 273 A N 0.081 122.898 122.820 -0.006 0.000 2.239 273 A HA 0.315 6.175 4.320 2.567 0.000 0.209 273 A C 2.327 179.901 177.584 -0.018 0.000 1.171 273 A CA 0.807 52.836 52.037 -0.013 0.000 0.768 273 A CB -0.188 18.805 19.000 -0.012 0.000 0.790 273 A HN 0.198 nan 8.150 nan 0.000 0.478 274 V N 0.761 120.671 119.914 -0.006 0.000 2.287 274 V HA -0.190 5.470 4.120 2.567 0.000 0.248 274 V C -0.019 176.041 176.094 -0.057 0.000 1.053 274 V CA 2.668 64.962 62.300 -0.010 0.000 1.027 274 V CB -1.212 30.634 31.823 0.039 0.000 0.646 274 V HN 0.402 nan 8.190 nan 0.000 0.447 275 P HA -0.155 nan 4.420 nan 0.000 0.216 275 P C 1.296 178.533 177.300 -0.104 0.000 1.150 275 P CA 1.769 64.817 63.100 -0.086 0.000 0.837 275 P CB 0.007 31.674 31.700 -0.055 0.000 0.786 276 D N -1.068 119.288 120.400 -0.073 0.000 2.149 276 D HA -0.107 6.074 4.640 2.567 0.000 0.201 276 D C 1.816 178.068 176.300 -0.079 0.000 0.972 276 D CA 0.857 54.816 54.000 -0.068 0.000 0.835 276 D CB -0.587 40.187 40.800 -0.044 0.000 0.966 276 D HN 0.009 nan 8.370 nan 0.000 0.476 277 L N 0.046 121.222 121.223 -0.078 0.000 2.017 277 L HA -0.114 5.766 4.340 2.567 0.000 0.208 277 L C 2.538 179.334 176.870 -0.123 0.000 1.073 277 L CA 0.804 55.597 54.840 -0.077 0.000 0.745 277 L CB -0.384 41.642 42.059 -0.056 0.000 0.894 277 L HN 0.162 nan 8.230 nan 0.000 0.432 278 I N -1.031 119.417 120.570 -0.202 0.000 2.202 278 I HA -0.259 5.451 4.170 2.567 0.000 0.242 278 I C 2.666 178.609 176.117 -0.291 0.000 1.091 278 I CA 1.053 62.145 61.300 -0.347 0.000 1.368 278 I CB -0.224 37.372 38.000 -0.672 0.000 1.058 278 I HN 0.153 nan 8.210 nan 0.000 0.410 279 S N 0.720 116.285 115.700 -0.225 0.000 2.348 279 S HA -0.114 5.897 4.470 2.567 0.000 0.221 279 S C 1.924 176.464 174.600 -0.100 0.000 1.033 279 S CA 1.392 59.496 58.200 -0.160 0.000 1.010 279 S CB -0.307 62.821 63.200 -0.120 0.000 0.891 279 S HN 0.517 nan 8.310 nan 0.000 0.442 280 A N 1.048 123.822 122.820 -0.076 0.000 2.250 280 A HA 0.144 6.004 4.320 2.567 0.000 0.208 280 A C 1.143 178.709 177.584 -0.030 0.000 1.254 280 A CA 0.347 52.360 52.037 -0.040 0.000 0.858 280 A CB -0.282 18.700 19.000 -0.031 0.000 0.820 280 A HN 0.497 nan 8.150 nan 0.000 0.484 281 N N -1.799 116.872 118.700 -0.049 0.000 1.952 281 N HA 0.064 6.344 4.740 2.567 0.000 0.231 281 N C 1.182 176.679 175.510 -0.023 0.000 1.378 281 N CA 0.067 53.102 53.050 -0.025 0.000 0.828 281 N CB 0.169 38.640 38.487 -0.027 0.000 1.097 281 N HN 0.459 nan 8.380 nan 0.000 0.476 282 I N 1.991 122.511 120.570 -0.084 0.000 2.394 282 I HA -0.213 5.497 4.170 2.567 0.000 0.251 282 I C 2.343 178.435 176.117 -0.041 0.000 1.136 282 I CA 1.482 62.707 61.300 -0.124 0.000 1.425 282 I CB 0.333 38.144 38.000 -0.315 0.000 1.079 282 I HN -0.011 nan 8.210 nan 0.000 0.425 283 E N 1.293 121.487 120.200 -0.010 0.000 2.077 283 E HA -0.320 5.570 4.350 2.567 0.000 0.193 283 E C 1.871 178.516 176.600 0.074 0.000 0.989 283 E CA 2.067 58.494 56.400 0.046 0.000 0.800 283 E CB -0.460 29.321 29.700 0.134 0.000 0.746 283 E HN 0.577 nan 8.360 nan 0.000 0.452 284 N N -1.213 117.534 118.700 0.077 0.000 2.223 284 N HA -0.159 6.121 4.740 2.567 0.000 0.185 284 N C 1.276 176.845 175.510 0.098 0.000 1.016 284 N CA 1.302 54.406 53.050 0.091 0.000 0.863 284 N CB -0.122 38.406 38.487 0.070 0.000 0.983 284 N HN 0.270 nan 8.380 nan 0.000 0.429 285 C N 0.412 119.781 119.300 0.114 0.000 2.450 285 C HA 0.090 6.090 4.460 2.567 0.000 0.279 285 C C 2.588 177.665 174.990 0.145 0.000 1.335 285 C CA 0.105 59.230 59.018 0.178 0.000 1.749 285 C CB -0.711 27.217 27.740 0.314 0.000 1.963 285 C HN 0.570 nan 8.230 nan 0.000 0.501 286 M N 1.237 120.857 119.600 0.034 0.000 2.200 286 M HA -0.047 5.973 4.480 2.567 0.000 0.265 286 M C 2.301 178.593 176.300 -0.013 0.000 1.066 286 M CA 1.409 56.599 55.300 -0.183 0.000 1.127 286 M CB -1.376 30.599 32.600 -1.042 0.000 1.379 286 M HN 0.465 nan 8.290 nan 0.000 0.420 287 V N -2.416 117.573 119.914 0.125 0.000 3.380 287 V HA -0.034 5.626 4.120 2.567 0.000 0.268 287 V C 1.538 177.692 176.094 0.099 0.000 1.168 287 V CA 1.220 63.687 62.300 0.279 0.000 1.156 287 V CB -0.736 31.261 31.823 0.289 0.000 0.785 287 V HN 0.413 nan 8.190 nan 0.000 0.487 288 E N 0.879 121.094 120.200 0.026 0.000 2.276 288 E HA 0.300 6.190 4.350 2.567 0.000 0.193 288 E C 2.066 178.426 176.600 -0.400 0.000 0.983 288 E CA 0.861 57.213 56.400 -0.080 0.000 0.861 288 E CB 0.187 29.918 29.700 0.052 0.000 0.817 288 E HN 0.698 nan 8.360 nan 0.000 0.485 289 A N -0.553 122.036 122.820 -0.386 0.000 2.348 289 A HA 0.171 6.032 4.320 2.567 0.000 0.224 289 A C 1.019 178.079 177.584 -0.874 0.000 1.227 289 A CA 0.098 51.611 52.037 -0.875 0.000 0.885 289 A CB 0.118 18.896 19.000 -0.371 0.000 0.933 289 A HN 0.126 nan 8.150 nan 0.000 0.506 290 F N -1.115 118.742 119.950 -0.154 0.000 2.819 290 F HA 0.047 6.114 4.527 2.566 0.000 0.325 290 F C 2.403 178.214 175.800 0.018 0.000 1.041 290 F CA 0.630 58.682 58.000 0.086 0.000 1.184 290 F CB 0.137 39.290 39.000 0.255 0.000 1.019 290 F HN 0.198 nan 8.300 nan 0.000 0.590 291 S N 0.748 116.496 115.700 0.080 0.000 2.400 291 S HA -0.283 5.727 4.470 2.567 0.000 0.232 291 S C 1.851 176.370 174.600 -0.135 0.000 1.025 291 S CA 1.455 59.668 58.200 0.023 0.000 0.993 291 S CB -0.909 62.292 63.200 0.002 0.000 0.808 291 S HN 0.663 nan 8.310 nan 0.000 0.478 292 Q N -0.150 119.405 119.800 -0.407 0.000 2.437 292 Q HA -0.005 5.875 4.340 2.567 0.000 0.210 292 Q C 0.274 175.906 176.000 -0.613 0.000 0.972 292 Q CA 0.853 56.292 55.803 -0.606 0.000 0.903 292 Q CB -0.531 27.623 28.738 -0.972 0.000 0.967 292 Q HN 0.667 nan 8.270 nan 0.000 0.486 293 F N 1.762 121.688 119.950 -0.040 0.000 2.850 293 F HA 0.287 6.354 4.527 2.567 0.000 0.306 293 F C -0.222 175.624 175.800 0.076 0.000 1.162 293 F CA -0.987 57.030 58.000 0.028 0.000 1.327 293 F CB 0.323 39.363 39.000 0.067 0.000 0.953 293 F HN 0.082 nan 8.300 nan 0.000 0.507 294 K N 0.007 120.487 120.400 0.134 0.000 3.078 294 K HA -0.260 5.600 4.320 2.567 0.000 0.261 294 K C -0.840 175.843 176.600 0.138 0.000 0.947 294 K CA 0.961 57.310 56.287 0.104 0.000 0.702 294 K CB -2.378 30.171 32.500 0.082 0.000 1.318 294 K HN 0.484 nan 8.250 nan 0.000 0.473 295 I N 0.646 121.343 120.570 0.211 0.000 2.436 295 I HA 0.157 5.867 4.170 2.567 0.000 0.289 295 I C 0.411 176.615 176.117 0.145 0.000 1.010 295 I CA -0.890 60.528 61.300 0.196 0.000 1.098 295 I CB 2.154 40.341 38.000 0.311 0.000 1.266 295 I HN 0.299 nan 8.210 nan 0.000 0.434 296 S N 1.875 117.513 115.700 -0.102 0.000 2.628 296 S HA 0.049 6.059 4.470 2.567 0.000 0.246 296 S C 0.080 174.111 174.600 -0.948 0.000 1.062 296 S CA -0.176 57.745 58.200 -0.466 0.000 1.028 296 S CB 0.212 63.239 63.200 -0.290 0.000 0.985 296 S HN 0.724 nan 8.310 nan 0.000 0.551 297 D N 0.871 120.983 120.400 -0.480 0.000 2.441 297 D HA 0.230 6.410 4.640 2.567 0.000 0.221 297 D C 0.554 176.789 176.300 -0.109 0.000 1.156 297 D CA -0.525 53.235 54.000 -0.399 0.000 0.896 297 D CB 0.083 40.780 40.800 -0.171 0.000 1.028 297 D HN 0.292 nan 8.370 nan 0.000 0.509 298 W N 2.248 123.572 121.300 0.040 0.000 2.308 298 W HA -0.212 5.989 4.660 2.568 0.000 0.301 298 W C 1.646 178.288 176.519 0.205 0.000 1.220 298 W CA -0.239 57.175 57.345 0.114 0.000 1.240 298 W CB -0.209 29.424 29.460 0.289 0.000 1.142 298 W HN 0.391 nan 8.180 nan 0.000 0.521 299 N N 0.710 119.611 118.700 0.336 0.000 2.609 299 N HA -0.079 6.201 4.740 2.567 0.000 0.190 299 N C 0.972 176.599 175.510 0.195 0.000 1.157 299 N CA 0.961 54.160 53.050 0.249 0.000 0.918 299 N CB -0.220 38.343 38.487 0.126 0.000 0.978 299 N HN 0.379 nan 8.380 nan 0.000 0.448 300 K N -0.076 120.416 120.400 0.153 0.000 2.404 300 K HA 0.109 5.969 4.320 2.567 0.000 0.194 300 K C -0.350 176.320 176.600 0.117 0.000 1.023 300 K CA 0.144 56.496 56.287 0.108 0.000 1.094 300 K CB 0.534 33.070 32.500 0.059 0.000 0.841 300 K HN -0.046 nan 8.250 nan 0.000 0.523 301 L N 0.680 121.979 121.223 0.126 0.000 2.333 301 L HA 0.385 6.265 4.340 2.567 0.000 0.269 301 L C -0.127 176.852 176.870 0.181 0.000 1.010 301 L CA -1.130 53.719 54.840 0.015 0.000 0.818 301 L CB 0.449 42.285 42.059 -0.372 0.000 1.306 301 L HN -0.039 nan 8.230 nan 0.000 0.430 302 F N -0.997 118.993 119.950 0.067 0.000 2.380 302 F HA 0.701 6.767 4.527 2.566 0.000 0.325 302 F C -0.826 175.036 175.800 0.104 0.000 1.136 302 F CA -1.160 56.945 58.000 0.176 0.000 1.171 302 F CB 0.421 39.496 39.000 0.125 0.000 1.230 302 F HN 0.222 nan 8.300 nan 0.000 0.554 303 W N 1.209 122.595 121.300 0.143 0.000 2.736 303 W HA 0.676 6.876 4.660 2.566 0.000 0.335 303 W C -1.557 175.012 176.519 0.083 0.000 1.059 303 W CA -1.099 56.272 57.345 0.042 0.000 1.226 303 W CB 2.147 31.659 29.460 0.087 0.000 1.416 303 W HN 0.373 nan 8.180 nan 0.000 0.505 304 V N 4.379 124.419 119.914 0.210 0.000 2.443 304 V HA 0.334 5.994 4.120 2.567 0.000 0.272 304 V C -0.771 175.423 176.094 0.167 0.000 1.002 304 V CA -0.792 61.587 62.300 0.132 0.000 0.840 304 V CB 0.892 32.697 31.823 -0.031 0.000 1.042 304 V HN 0.317 nan 8.190 nan 0.000 0.446 305 V N 2.865 122.934 119.914 0.259 0.000 2.581 305 V HA 0.422 6.082 4.120 2.567 0.000 0.303 305 V C 0.007 176.154 176.094 0.089 0.000 1.041 305 V CA -0.939 61.514 62.300 0.254 0.000 0.907 305 V CB 1.998 34.072 31.823 0.418 0.000 0.994 305 V HN 0.926 nan 8.190 nan 0.000 0.442 306 H N 7.361 126.306 119.070 -0.209 0.000 3.004 306 H HA 0.145 6.240 4.556 2.564 0.000 0.316 306 H C -2.008 173.338 175.328 0.029 0.000 1.014 306 H CA -1.322 54.622 56.048 -0.173 0.000 1.454 306 H CB 1.106 30.659 29.762 -0.349 0.000 1.472 306 H HN 0.356 nan 8.280 nan 0.000 0.571 307 P HA 0.076 nan 4.420 nan 0.000 0.218 307 P C 0.916 177.971 177.300 -0.409 0.000 1.793 307 P CA 0.238 63.165 63.100 -0.287 0.000 0.941 307 P CB -0.123 31.491 31.700 -0.144 0.000 1.919 308 G N 0.890 109.467 108.800 -0.372 0.000 2.469 308 G HA2 0.013 5.513 3.960 2.567 0.000 0.219 308 G HA3 0.013 5.513 3.960 2.567 0.000 0.219 308 G C 0.717 175.621 174.900 0.006 0.000 1.150 308 G CA 0.704 45.775 45.100 -0.050 0.000 0.763 308 G HN 0.650 nan 8.290 nan 0.000 0.561 309 G N -2.294 106.505 108.800 -0.001 0.000 2.473 309 G HA2 0.379 5.879 3.960 2.567 0.000 0.298 309 G HA3 0.379 5.879 3.960 2.567 0.000 0.298 309 G C 0.305 175.197 174.900 -0.014 0.000 1.575 309 G CA 0.298 45.386 45.100 -0.019 0.000 0.846 309 G HN 0.199 nan 8.290 nan 0.000 0.585 310 R N 0.810 121.292 120.500 -0.030 0.000 2.159 310 R HA -0.249 5.631 4.340 2.567 0.000 0.249 310 R C 2.680 178.967 176.300 -0.022 0.000 1.136 310 R CA 3.166 59.250 56.100 -0.026 0.000 0.951 310 R CB -0.527 29.752 30.300 -0.036 0.000 0.876 310 R HN 0.856 nan 8.270 nan 0.000 0.440 311 A N 1.183 123.988 122.820 -0.025 0.000 1.892 311 A HA -0.197 5.663 4.320 2.567 0.000 0.218 311 A C 2.312 179.877 177.584 -0.033 0.000 1.188 311 A CA 1.918 53.938 52.037 -0.028 0.000 0.631 311 A CB -0.663 18.322 19.000 -0.025 0.000 0.822 311 A HN 0.467 nan 8.150 nan 0.000 0.447 312 I N -0.270 120.287 120.570 -0.023 0.000 2.208 312 I HA -0.295 5.415 4.170 2.567 0.000 0.245 312 I C 2.344 178.441 176.117 -0.033 0.000 1.097 312 I CA 1.394 62.667 61.300 -0.044 0.000 1.363 312 I CB -0.379 37.621 38.000 0.000 0.000 1.051 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 L N -0.131 121.094 121.223 0.004 0.000 2.109 313 L HA -0.178 5.702 4.340 2.567 0.000 0.207 313 L C 2.061 178.907 176.870 -0.042 0.000 1.086 313 L CA 1.032 55.873 54.840 0.001 0.000 0.760 313 L CB -0.743 41.325 42.059 0.015 0.000 0.910 313 L HN 0.227 nan 8.230 nan 0.000 0.437 314 D N -0.017 120.359 120.400 -0.040 0.000 2.144 314 D HA -0.157 6.023 4.640 2.567 0.000 0.200 314 D C 2.287 178.552 176.300 -0.057 0.000 0.978 314 D CA 0.961 54.933 54.000 -0.047 0.000 0.833 314 D CB 0.011 40.788 40.800 -0.038 0.000 0.961 314 D HN 0.073 nan 8.370 nan 0.000 0.470 315 R N 0.625 121.088 120.500 -0.062 0.000 2.062 315 R HA -0.016 5.864 4.340 2.567 0.000 0.229 315 R C 2.194 178.442 176.300 -0.086 0.000 1.128 315 R CA 0.653 56.711 56.100 -0.070 0.000 0.960 315 R CB -0.748 29.506 30.300 -0.076 0.000 0.855 315 R HN -0.046 nan 8.270 nan 0.000 0.432 316 V N 1.205 121.054 119.914 -0.108 0.000 2.282 316 V HA -0.295 5.365 4.120 2.567 0.000 0.249 316 V C 2.306 178.313 176.094 -0.145 0.000 1.057 316 V CA 2.401 64.621 62.300 -0.133 0.000 1.032 316 V CB -0.579 31.166 31.823 -0.130 0.000 0.645 316 V HN 0.530 nan 8.190 nan 0.000 0.447 317 E N 0.065 120.173 120.200 -0.154 0.000 2.031 317 E HA -0.236 5.654 4.350 2.567 0.000 0.193 317 E C 2.226 178.762 176.600 -0.108 0.000 0.994 317 E CA 1.493 57.787 56.400 -0.176 0.000 0.800 317 E CB -0.301 29.309 29.700 -0.150 0.000 0.752 317 E HN 0.553 nan 8.360 nan 0.000 0.447 318 A N 1.443 124.218 122.820 -0.075 0.000 1.902 318 A HA -0.194 5.666 4.320 2.567 0.000 0.217 318 A C 2.171 179.738 177.584 -0.029 0.000 1.181 318 A CA 1.512 53.521 52.037 -0.047 0.000 0.623 318 A CB -0.487 18.489 19.000 -0.040 0.000 0.818 318 A HN 0.084 nan 8.150 nan 0.000 0.443 319 K N -0.410 119.970 120.400 -0.034 0.000 1.973 319 K HA -0.090 5.771 4.320 2.567 0.000 0.212 319 K C 1.630 178.254 176.600 0.040 0.000 1.047 319 K CA 1.435 57.718 56.287 -0.006 0.000 0.937 319 K CB -0.625 31.860 32.500 -0.024 0.000 0.721 319 K HN 0.351 nan 8.250 nan 0.000 0.440 320 L N 1.818 123.069 121.223 0.046 0.000 2.551 320 L HA 0.029 5.909 4.340 2.567 0.000 0.228 320 L C 0.237 177.197 176.870 0.151 0.000 1.153 320 L CA 0.648 55.596 54.840 0.180 0.000 0.851 320 L CB -1.126 41.038 42.059 0.176 0.000 0.959 320 L HN 0.322 nan 8.230 nan 0.000 0.451 321 N N 0.867 119.588 118.700 0.036 0.000 2.681 321 N HA -0.190 6.090 4.740 2.567 0.000 0.259 321 N C -0.550 174.959 175.510 -0.001 0.000 1.066 321 N CA 0.460 53.516 53.050 0.010 0.000 0.717 321 N CB -0.927 37.575 38.487 0.026 0.000 0.885 321 N HN 0.239 nan 8.380 nan 0.000 0.547 322 L N 0.085 121.260 121.223 -0.080 0.000 2.379 322 L HA 0.357 6.237 4.340 2.567 0.000 0.269 322 L C 0.989 177.802 176.870 -0.095 0.000 1.084 322 L CA -0.713 54.047 54.840 -0.133 0.000 0.802 322 L CB 0.720 42.535 42.059 -0.407 0.000 1.175 322 L HN 0.020 nan 8.230 nan 0.000 0.448 323 D N 2.392 122.758 120.400 -0.056 0.000 2.424 323 D HA 0.073 6.253 4.640 2.567 0.000 0.244 323 D C -1.584 174.691 176.300 -0.041 0.000 1.134 323 D CA -1.060 52.924 54.000 -0.027 0.000 0.881 323 D CB 1.630 42.437 40.800 0.011 0.000 1.191 323 D HN 0.280 nan 8.370 nan 0.000 0.445 324 P HA -0.165 nan 4.420 nan 0.000 0.224 324 P C 1.244 178.542 177.300 -0.004 0.000 1.138 324 P CA 1.271 64.358 63.100 -0.022 0.000 0.780 324 P CB 0.145 31.840 31.700 -0.010 0.000 0.755 325 T N -4.790 109.770 114.554 0.009 0.000 3.035 325 T HA 0.039 5.929 4.350 2.567 0.000 0.259 325 T C 1.675 176.410 174.700 0.058 0.000 1.078 325 T CA 0.281 62.404 62.100 0.039 0.000 1.132 325 T CB -0.329 68.570 68.868 0.053 0.000 0.900 325 T HN -0.009 nan 8.240 nan 0.000 0.480 326 K N 1.908 122.322 120.400 0.023 0.000 2.020 326 K HA 0.027 5.887 4.320 2.567 0.000 0.212 326 K C 1.775 178.421 176.600 0.077 0.000 1.050 326 K CA 1.057 57.367 56.287 0.038 0.000 0.929 326 K CB -0.751 31.589 32.500 -0.267 0.000 0.714 326 K HN 0.434 nan 8.250 nan 0.000 0.443 327 L N 1.905 123.132 121.223 0.006 0.000 2.737 327 L HA 0.075 5.955 4.340 2.567 0.000 0.236 327 L C 1.498 178.418 176.870 0.083 0.000 1.219 327 L CA -0.420 54.452 54.840 0.054 0.000 1.021 327 L CB -0.180 41.881 42.059 0.003 0.000 1.291 327 L HN 0.001 nan 8.230 nan 0.000 0.470 328 I N 0.751 121.377 120.570 0.093 0.000 2.233 328 I HA -0.079 5.631 4.170 2.567 0.000 0.243 328 I C 0.021 176.221 176.117 0.139 0.000 1.093 328 I CA 1.119 62.481 61.300 0.103 0.000 1.380 328 I CB -2.059 35.991 38.000 0.084 0.000 1.067 328 I HN 0.190 nan 8.210 nan 0.000 0.413 329 P HA -0.052 nan 4.420 nan 0.000 0.217 329 P C 1.823 179.234 177.300 0.184 0.000 1.151 329 P CA 1.449 64.631 63.100 0.137 0.000 0.828 329 P CB -0.022 31.759 31.700 0.135 0.000 0.788 330 T N -0.482 114.173 114.554 0.168 0.000 2.668 330 T HA -0.107 5.783 4.350 2.567 0.000 0.262 330 T C 1.807 176.592 174.700 0.141 0.000 1.045 330 T CA 1.217 63.408 62.100 0.152 0.000 1.152 330 T CB -0.551 68.400 68.868 0.138 0.000 0.864 330 T HN 0.108 nan 8.240 nan 0.000 0.419 331 R N 0.156 120.728 120.500 0.121 0.000 2.120 331 R HA -0.092 5.788 4.340 2.567 0.000 0.234 331 R C 2.473 178.844 176.300 0.118 0.000 1.123 331 R CA 1.081 57.235 56.100 0.091 0.000 0.975 331 R CB -0.406 29.933 30.300 0.064 0.000 0.866 331 R HN 0.508 nan 8.270 nan 0.000 0.446 332 H N 0.669 119.786 119.070 0.079 0.000 2.357 332 H HA -0.033 6.064 4.556 2.568 0.000 0.301 332 H C 1.816 177.225 175.328 0.134 0.000 1.082 332 H CA 1.475 57.578 56.048 0.091 0.000 1.342 332 H CB 0.196 30.018 29.762 0.100 0.000 1.389 332 H HN -0.033 nan 8.280 nan 0.000 0.511 333 V N 1.436 121.583 119.914 0.388 0.000 2.379 333 V HA -0.231 5.429 4.120 2.567 0.000 0.245 333 V C 2.988 179.246 176.094 0.273 0.000 1.044 333 V CA 1.694 64.259 62.300 0.442 0.000 1.036 333 V CB -0.625 31.442 31.823 0.405 0.000 0.664 333 V HN 0.381 nan 8.190 nan 0.000 0.453 334 M N -0.194 119.492 119.600 0.143 0.000 2.202 334 M HA -0.193 5.827 4.480 2.567 0.000 0.262 334 M C 2.365 178.674 176.300 0.014 0.000 1.063 334 M CA 2.135 57.471 55.300 0.061 0.000 1.097 334 M CB -0.195 32.414 32.600 0.014 0.000 1.382 334 M HN 0.453 nan 8.290 nan 0.000 0.413 335 S N -0.093 115.595 115.700 -0.021 0.000 2.402 335 S HA -0.195 5.815 4.470 2.567 0.000 0.229 335 S C 1.671 176.178 174.600 -0.155 0.000 1.021 335 S CA 1.703 59.845 58.200 -0.097 0.000 0.974 335 S CB -0.218 62.903 63.200 -0.133 0.000 0.800 335 S HN 0.712 nan 8.310 nan 0.000 0.484 336 E N -1.873 118.213 120.200 -0.191 0.000 2.400 336 E HA 0.031 5.921 4.350 2.567 0.000 0.195 336 E C 0.759 177.058 176.600 -0.502 0.000 1.012 336 E CA 0.411 56.592 56.400 -0.367 0.000 0.875 336 E CB 0.087 29.510 29.700 -0.462 0.000 0.859 336 E HN 0.722 nan 8.360 nan 0.000 0.498 337 Y N -1.003 119.317 120.300 0.032 0.000 2.572 337 Y HA 0.365 6.453 4.550 2.563 0.000 0.274 337 Y C 1.099 176.977 175.900 -0.037 0.000 1.135 337 Y CA 0.251 58.371 58.100 0.034 0.000 1.230 337 Y CB 1.200 39.612 38.460 -0.081 0.000 1.293 337 Y HN 0.157 nan 8.280 nan 0.000 0.501 338 G N 1.207 110.058 108.800 0.086 0.000 2.587 338 G HA2 -0.271 5.229 3.960 2.567 0.000 0.212 338 G HA3 -0.271 5.229 3.960 2.567 0.000 0.212 338 G C -0.804 174.113 174.900 0.028 0.000 1.327 338 G CA -0.435 44.676 45.100 0.018 0.000 0.898 338 G HN 0.211 nan 8.290 nan 0.000 0.551 339 N N 0.962 119.692 118.700 0.049 0.000 2.482 339 N HA 0.375 6.655 4.740 2.567 0.000 0.242 339 N C 1.123 176.732 175.510 0.164 0.000 1.100 339 N CA -0.095 53.029 53.050 0.125 0.000 0.946 339 N CB -0.008 38.630 38.487 0.252 0.000 1.227 339 N HN 0.466 nan 8.380 nan 0.000 0.508 340 M N 1.895 121.518 119.600 0.039 0.000 2.631 340 M HA 0.018 6.038 4.480 2.567 0.000 0.241 340 M C 1.103 177.394 176.300 -0.015 0.000 1.255 340 M CA -0.148 55.131 55.300 -0.035 0.000 0.983 340 M CB -0.373 32.083 32.600 -0.239 0.000 1.580 340 M HN 0.610 nan 8.290 nan 0.000 0.464 341 S N 0.830 116.581 115.700 0.084 0.000 4.054 341 S HA -0.321 5.689 4.470 2.567 0.000 0.618 341 S C 1.504 176.079 174.600 -0.043 0.000 2.026 341 S CA 2.199 60.419 58.200 0.034 0.000 4.205 341 S CB -1.279 61.842 63.200 -0.131 0.000 0.233 341 S HN 0.724 nan 8.310 nan 0.000 0.612 342 S N 1.696 117.306 115.700 -0.150 0.000 2.400 342 S HA 0.040 6.050 4.470 2.567 0.000 0.232 342 S C 1.931 176.479 174.600 -0.087 0.000 1.025 342 S CA 1.888 59.982 58.200 -0.177 0.000 0.993 342 S CB -1.003 62.081 63.200 -0.195 0.000 0.808 342 S HN 1.596 nan 8.310 nan 0.000 0.478 343 A N 0.203 123.014 122.820 -0.016 0.000 2.206 343 A HA 0.160 6.020 4.320 2.567 0.000 0.211 343 A C 2.230 179.875 177.584 0.102 0.000 1.158 343 A CA 0.692 52.800 52.037 0.118 0.000 0.761 343 A CB -1.284 17.782 19.000 0.109 0.000 0.801 343 A HN 0.677 nan 8.150 nan 0.000 0.473 344 C N -0.753 118.537 119.300 -0.016 0.000 2.413 344 C HA -0.149 5.851 4.460 2.567 0.000 0.278 344 C C 2.785 177.807 174.990 0.052 0.000 1.224 344 C CA 1.431 60.443 59.018 -0.009 0.000 1.732 344 C CB -1.397 26.381 27.740 0.063 0.000 2.050 344 C HN 0.706 nan 8.230 nan 0.000 0.463 345 V N -0.444 119.434 119.914 -0.060 0.000 2.688 345 V HA -0.238 5.422 4.120 2.567 0.000 0.256 345 V C 2.149 178.150 176.094 -0.155 0.000 1.084 345 V CA 2.354 64.567 62.300 -0.144 0.000 1.103 345 V CB -1.162 30.493 31.823 -0.280 0.000 0.688 345 V HN 0.630 nan 8.190 nan 0.000 0.480 346 H N -1.190 117.917 119.070 0.061 0.000 2.415 346 H HA 0.152 6.247 4.556 2.566 0.000 0.297 346 H C 2.098 177.458 175.328 0.053 0.000 1.048 346 H CA 1.488 57.551 56.048 0.024 0.000 1.365 346 H CB -0.319 29.446 29.762 0.004 0.000 1.421 346 H HN 0.518 nan 8.280 nan 0.000 0.533 347 F N 1.121 121.075 119.950 0.007 0.000 2.171 347 F HA -0.114 5.956 4.527 2.571 0.000 0.300 347 F C 2.522 178.326 175.800 0.006 0.000 1.090 347 F CA 0.819 58.783 58.000 -0.059 0.000 1.293 347 F CB -0.458 38.428 39.000 -0.189 0.000 1.013 347 F HN 0.029 nan 8.300 nan 0.000 0.486 348 I N -0.824 119.867 120.570 0.202 0.000 2.315 348 I HA -0.295 5.415 4.170 2.567 0.000 0.248 348 I C 2.271 178.437 176.117 0.081 0.000 1.117 348 I CA 0.974 62.358 61.300 0.141 0.000 1.404 348 I CB -0.480 37.586 38.000 0.111 0.000 1.071 348 I HN 0.096 nan 8.210 nan 0.000 0.419 349 L N 0.399 121.638 121.223 0.027 0.000 2.012 349 L HA -0.277 5.603 4.340 2.567 0.000 0.210 349 L C 2.255 179.193 176.870 0.112 0.000 1.073 349 L CA 1.738 56.543 54.840 -0.059 0.000 0.748 349 L CB -0.570 41.431 42.059 -0.096 0.000 0.891 349 L HN 0.269 nan 8.230 nan 0.000 0.431 350 D N -0.628 119.827 120.400 0.091 0.000 2.078 350 D HA -0.269 5.911 4.640 2.567 0.000 0.193 350 D C 2.160 178.503 176.300 0.071 0.000 0.990 350 D CA 1.270 55.312 54.000 0.071 0.000 0.827 350 D CB 0.047 40.815 40.800 -0.054 0.000 0.975 350 D HN 0.108 nan 8.370 nan 0.000 0.451 351 Q N -0.371 119.470 119.800 0.068 0.000 2.181 351 Q HA -0.121 5.759 4.340 2.567 0.000 0.205 351 Q C 1.944 177.970 176.000 0.043 0.000 0.980 351 Q CA 2.051 57.887 55.803 0.054 0.000 0.862 351 Q CB -0.624 28.169 28.738 0.092 0.000 0.905 351 Q HN 0.245 nan 8.270 nan 0.000 0.429 352 T N 0.538 115.146 114.554 0.090 0.000 2.821 352 T HA -0.158 5.732 4.350 2.567 0.000 0.267 352 T C 1.553 176.324 174.700 0.117 0.000 1.046 352 T CA 1.561 63.725 62.100 0.106 0.000 1.139 352 T CB -0.222 68.727 68.868 0.135 0.000 0.871 352 T HN 0.579 nan 8.240 nan 0.000 0.454 353 R N 0.901 121.511 120.500 0.184 0.000 2.115 353 R HA 0.092 5.972 4.340 2.567 0.000 0.226 353 R C 2.031 178.337 176.300 0.011 0.000 1.100 353 R CA 0.784 56.940 56.100 0.094 0.000 0.980 353 R CB -0.145 30.201 30.300 0.076 0.000 0.875 353 R HN 0.130 nan 8.270 nan 0.000 0.445 354 K N 1.387 121.799 120.400 0.020 0.000 2.057 354 K HA 0.023 5.883 4.320 2.567 0.000 0.206 354 K C 2.229 178.820 176.600 -0.013 0.000 1.050 354 K CA 1.565 57.850 56.287 -0.003 0.000 0.935 354 K CB -0.479 32.022 32.500 0.001 0.000 0.715 354 K HN 0.310 nan 8.250 nan 0.000 0.439 355 A N 1.283 124.093 122.820 -0.016 0.000 1.902 355 A HA -0.123 5.737 4.320 2.567 0.000 0.217 355 A C 2.418 179.992 177.584 -0.016 0.000 1.181 355 A CA 1.958 53.981 52.037 -0.024 0.000 0.623 355 A CB -0.589 18.394 19.000 -0.029 0.000 0.818 355 A HN 0.249 nan 8.150 nan 0.000 0.443 356 S N -0.577 115.112 115.700 -0.019 0.000 2.399 356 S HA -0.116 5.894 4.470 2.567 0.000 0.231 356 S C 1.805 176.384 174.600 -0.036 0.000 1.022 356 S CA 1.374 59.554 58.200 -0.034 0.000 0.983 356 S CB -0.331 62.831 63.200 -0.063 0.000 0.803 356 S HN 0.422 nan 8.310 nan 0.000 0.480 357 L N 2.019 123.221 121.223 -0.035 0.000 2.007 357 L HA -0.013 5.867 4.340 2.567 0.000 0.205 357 L C 2.391 179.248 176.870 -0.021 0.000 1.073 357 L CA 1.761 56.581 54.840 -0.033 0.000 0.744 357 L CB -0.971 41.067 42.059 -0.034 0.000 0.898 357 L HN 0.189 nan 8.230 nan 0.000 0.435 358 Q N -0.225 119.566 119.800 -0.015 0.000 2.135 358 Q HA -0.201 5.679 4.340 2.567 0.000 0.204 358 Q C 1.756 177.752 176.000 -0.006 0.000 0.981 358 Q CA 1.692 57.490 55.803 -0.008 0.000 0.856 358 Q CB -0.518 28.217 28.738 -0.005 0.000 0.902 358 Q HN 0.617 nan 8.270 nan 0.000 0.425 359 N N -0.598 118.097 118.700 -0.008 0.000 2.446 359 N HA 0.013 6.294 4.740 2.567 0.000 0.179 359 N C 0.924 176.431 175.510 -0.006 0.000 1.054 359 N CA 1.079 54.127 53.050 -0.003 0.000 0.905 359 N CB 0.226 38.712 38.487 -0.000 0.000 0.973 359 N HN 0.387 nan 8.380 nan 0.000 0.448 360 G N 0.204 108.997 108.800 -0.012 0.000 2.203 360 G HA2 -0.258 5.242 3.960 2.567 0.000 0.231 360 G HA3 -0.258 5.242 3.960 2.567 0.000 0.231 360 G C 0.035 174.926 174.900 -0.015 0.000 1.058 360 G CA -0.117 44.975 45.100 -0.014 0.000 0.781 360 G HN 0.355 nan 8.290 nan 0.000 0.496 361 C N 0.467 119.755 119.300 -0.021 0.000 2.580 361 C HA 0.562 6.562 4.460 2.567 0.000 0.371 361 C C 2.440 177.412 174.990 -0.031 0.000 1.308 361 C CA 0.320 59.324 59.018 -0.023 0.000 2.428 361 C CB 1.197 28.920 27.740 -0.029 0.000 2.529 361 C HN 1.041 nan 8.230 nan 0.000 0.657 362 S N 0.371 116.056 115.700 -0.025 0.000 2.423 362 S HA -0.027 5.983 4.470 2.567 0.000 0.231 362 S C 0.645 175.218 174.600 -0.045 0.000 1.014 362 S CA 1.184 59.368 58.200 -0.027 0.000 0.965 362 S CB -0.599 62.593 63.200 -0.012 0.000 0.785 362 S HN 1.009 nan 8.310 nan 0.000 0.495 363 T N -2.043 112.472 114.554 -0.065 0.000 2.804 363 T HA 0.500 6.390 4.350 2.567 0.000 0.290 363 T C 0.809 175.415 174.700 -0.157 0.000 1.099 363 T CA -0.037 62.000 62.100 -0.103 0.000 1.011 363 T CB 1.115 69.927 68.868 -0.092 0.000 1.291 363 T HN 0.110 nan 8.240 nan 0.000 0.523 364 T N -2.009 112.404 114.554 -0.236 0.000 3.113 364 T HA 0.208 6.098 4.350 2.567 0.000 0.263 364 T C 1.428 175.961 174.700 -0.278 0.000 1.143 364 T CA 0.545 62.457 62.100 -0.313 0.000 1.090 364 T CB -0.576 67.916 68.868 -0.626 0.000 0.922 364 T HN 1.007 nan 8.240 nan 0.000 0.521 365 G N 1.188 109.753 108.800 -0.392 0.000 4.084 365 G HA2 0.404 5.904 3.960 2.567 0.000 0.293 365 G HA3 0.404 5.904 3.960 2.567 0.000 0.293 365 G C -0.067 174.619 174.900 -0.358 0.000 1.303 365 G CA -0.768 43.851 45.100 -0.802 0.000 1.289 365 G HN 0.501 nan 8.290 nan 0.000 0.609 366 E N -0.990 119.110 120.200 -0.168 0.000 2.494 366 E HA -0.302 5.588 4.350 2.567 0.000 0.249 366 E C 1.555 178.142 176.600 -0.022 0.000 1.184 366 E CA 0.654 57.024 56.400 -0.051 0.000 0.727 366 E CB -1.304 28.404 29.700 0.013 0.000 1.281 366 E HN 1.177 nan 8.360 nan 0.000 0.405 367 G N -1.752 107.019 108.800 -0.048 0.000 2.259 367 G HA2 -0.265 5.235 3.960 2.567 0.000 0.217 367 G HA3 -0.265 5.235 3.960 2.567 0.000 0.217 367 G C 0.145 175.056 174.900 0.019 0.000 1.001 367 G CA 0.021 45.115 45.100 -0.010 0.000 0.627 367 G HN 0.096 nan 8.290 nan 0.000 0.501 368 L N 1.075 122.327 121.223 0.048 0.000 2.468 368 L HA 0.662 6.542 4.340 2.567 0.000 0.254 368 L C 1.516 178.464 176.870 0.130 0.000 1.171 368 L CA 0.331 55.249 54.840 0.131 0.000 0.809 368 L CB 0.903 43.126 42.059 0.272 0.000 1.155 368 L HN 0.270 nan 8.230 nan 0.000 0.473 369 E N -0.152 120.145 120.200 0.162 0.000 2.079 369 E HA 0.171 6.061 4.350 2.567 0.000 0.191 369 E C -0.020 176.723 176.600 0.239 0.000 0.961 369 E CA 0.824 57.310 56.400 0.144 0.000 0.823 369 E CB 0.018 29.773 29.700 0.092 0.000 0.789 369 E HN 0.411 nan 8.360 nan 0.000 0.459 370 M N 0.275 120.014 119.600 0.232 0.000 2.578 370 M HA 0.614 6.634 4.480 2.567 0.000 0.321 370 M C -0.110 176.186 176.300 -0.007 0.000 1.182 370 M CA -0.624 54.775 55.300 0.166 0.000 0.965 370 M CB 2.252 34.888 32.600 0.059 0.000 1.694 370 M HN 0.180 nan 8.290 nan 0.000 0.461 371 G N 0.496 108.991 108.800 -0.509 0.000 2.694 371 G HA2 0.684 6.184 3.960 2.567 0.000 0.290 371 G HA3 0.684 6.184 3.960 2.567 0.000 0.290 371 G C -2.205 172.194 174.900 -0.835 0.000 1.386 371 G CA -0.509 43.644 45.100 -1.579 0.000 0.872 371 G HN 0.563 nan 8.290 nan 0.000 0.475 372 V N 0.192 119.548 119.914 -0.930 0.000 2.823 372 V HA 0.858 6.518 4.120 2.567 0.000 0.312 372 V C -1.083 174.611 176.094 -0.668 0.000 1.072 372 V CA -0.916 60.961 62.300 -0.705 0.000 0.937 372 V CB 1.760 33.061 31.823 -0.870 0.000 1.013 372 V HN 0.823 nan 8.190 nan 0.000 0.430 373 L N 5.340 126.191 121.223 -0.620 0.000 2.386 373 L HA 0.746 6.627 4.340 2.567 0.000 0.271 373 L C -1.807 174.728 176.870 -0.558 0.000 0.993 373 L CA -0.241 54.343 54.840 -0.427 0.000 0.819 373 L CB 1.915 43.784 42.059 -0.317 0.000 1.294 373 L HN 0.629 nan 8.230 nan 0.000 0.414 374 F N 2.026 121.882 119.950 -0.156 0.000 2.563 374 F HA 0.824 6.890 4.527 2.566 0.000 0.316 374 F C 0.508 176.048 175.800 -0.433 0.000 1.076 374 F CA -0.619 57.254 58.000 -0.212 0.000 0.921 374 F CB 2.470 41.413 39.000 -0.094 0.000 1.209 374 F HN 0.440 nan 8.300 nan 0.000 0.462 375 G N 1.885 110.558 108.800 -0.210 0.000 2.687 375 G HA2 0.653 6.154 3.960 2.567 0.000 0.301 375 G HA3 0.653 6.154 3.960 2.567 0.000 0.301 375 G C -2.122 172.674 174.900 -0.173 0.000 1.416 375 G CA -0.479 44.438 45.100 -0.304 0.000 1.005 375 G HN 0.253 nan 8.290 nan 0.000 0.509 376 F N 0.939 121.013 119.950 0.206 0.000 2.520 376 F HA 0.883 6.949 4.527 2.565 0.000 0.322 376 F C 0.662 176.622 175.800 0.266 0.000 1.103 376 F CA -1.163 56.974 58.000 0.228 0.000 0.926 376 F CB 2.397 41.539 39.000 0.236 0.000 1.154 376 F HN 0.789 nan 8.300 nan 0.000 0.453 377 G N 1.167 110.290 108.800 0.538 0.000 2.619 377 G HA2 0.576 6.076 3.960 2.567 0.000 0.305 377 G HA3 0.576 6.076 3.960 2.567 0.000 0.305 377 G C -3.375 171.800 174.900 0.457 0.000 1.330 377 G CA -1.807 43.630 45.100 0.561 0.000 0.789 377 G HN 0.233 nan 8.290 nan 0.000 0.487 378 P HA 0.194 nan 4.420 nan 0.000 0.259 378 P C 0.704 178.132 177.300 0.212 0.000 1.155 378 P CA 2.127 65.393 63.100 0.276 0.000 0.759 378 P CB 0.819 32.675 31.700 0.260 0.000 0.753 379 G N 2.833 111.701 108.800 0.112 0.000 4.329 379 G HA2 -0.051 5.449 3.960 2.567 0.000 0.132 379 G HA3 -0.051 5.449 3.960 2.567 0.000 0.132 379 G C -0.765 174.149 174.900 0.023 0.000 1.654 379 G CA -0.371 44.752 45.100 0.038 0.000 0.966 379 G HN 0.478 nan 8.290 nan 0.000 0.310 380 L N 2.902 124.138 121.223 0.022 0.000 2.319 380 L HA 0.633 6.513 4.340 2.567 0.000 0.280 380 L C 0.875 177.733 176.870 -0.019 0.000 1.099 380 L CA 0.337 55.199 54.840 0.037 0.000 0.828 380 L CB 1.564 43.648 42.059 0.043 0.000 1.150 380 L HN 0.524 nan 8.230 nan 0.000 0.442 381 T N 4.264 118.764 114.554 -0.089 0.000 2.945 381 T HA 0.661 6.551 4.350 2.567 0.000 0.286 381 T C -0.488 174.142 174.700 -0.117 0.000 1.025 381 T CA -0.799 61.158 62.100 -0.239 0.000 1.039 381 T CB 1.080 69.559 68.868 -0.648 0.000 1.068 381 T HN 0.296 nan 8.240 nan 0.000 0.497 382 I N 2.392 122.931 120.570 -0.052 0.000 2.499 382 I HA 0.422 6.132 4.170 2.567 0.000 0.288 382 I C -0.203 175.964 176.117 0.083 0.000 1.048 382 I CA -0.802 60.600 61.300 0.171 0.000 1.062 382 I CB 1.901 40.066 38.000 0.275 0.000 1.238 382 I HN 0.759 nan 8.210 nan 0.000 0.426 383 E N 4.519 124.784 120.200 0.108 0.000 2.156 383 E HA 0.440 6.330 4.350 2.567 0.000 0.279 383 E C -0.676 175.929 176.600 0.007 0.000 0.965 383 E CA -0.340 56.070 56.400 0.018 0.000 0.789 383 E CB 2.216 31.931 29.700 0.025 0.000 1.098 383 E HN 0.426 nan 8.360 nan 0.000 0.397 384 T N 1.876 116.376 114.554 -0.091 0.000 2.797 384 T HA 0.427 6.317 4.350 2.567 0.000 0.279 384 T C -0.330 174.191 174.700 -0.299 0.000 0.991 384 T CA -0.558 61.367 62.100 -0.291 0.000 0.979 384 T CB 1.223 70.015 68.868 -0.126 0.000 0.943 384 T HN 0.095 nan 8.240 nan 0.000 0.444 385 V N 3.507 123.187 119.914 -0.390 0.000 2.447 385 V HA 0.393 6.053 4.120 2.567 0.000 0.292 385 V C -0.041 175.874 176.094 -0.298 0.000 1.021 385 V CA -0.979 61.147 62.300 -0.290 0.000 0.850 385 V CB 1.705 33.373 31.823 -0.258 0.000 1.005 385 V HN 0.710 nan 8.190 nan 0.000 0.426 386 V N 7.630 127.422 119.914 -0.203 0.000 2.427 386 V HA 0.496 6.156 4.120 2.567 0.000 0.268 386 V C -0.271 175.676 176.094 -0.245 0.000 1.046 386 V CA 0.177 62.322 62.300 -0.259 0.000 0.970 386 V CB 0.822 32.419 31.823 -0.378 0.000 1.001 386 V HN 0.728 nan 8.190 nan 0.000 0.476 387 L N 7.164 128.240 121.223 -0.245 0.000 2.331 387 L HA 0.646 6.526 4.340 2.567 0.000 0.275 387 L C 0.073 176.926 176.870 -0.028 0.000 1.022 387 L CA -0.721 54.036 54.840 -0.138 0.000 0.812 387 L CB 1.636 43.645 42.059 -0.083 0.000 1.257 387 L HN 0.424 nan 8.230 nan 0.000 0.435 388 K N 1.705 122.115 120.400 0.016 0.000 2.235 388 K HA 0.381 6.241 4.320 2.567 0.000 0.266 388 K C -0.504 176.229 176.600 0.220 0.000 0.980 388 K CA -0.157 56.165 56.287 0.058 0.000 0.849 388 K CB 2.020 34.459 32.500 -0.101 0.000 1.098 388 K HN 0.582 nan 8.250 nan 0.000 0.445 389 S N 1.332 117.188 115.700 0.260 0.000 2.655 389 S HA 0.519 6.529 4.470 2.567 0.000 0.265 389 S C -0.453 174.140 174.600 -0.012 0.000 1.240 389 S CA -0.667 57.607 58.200 0.124 0.000 0.986 389 S CB 0.676 63.880 63.200 0.007 0.000 0.985 389 S HN 0.339 nan 8.310 nan 0.000 0.562 390 V N 0.655 120.492 119.914 -0.128 0.000 2.735 390 V HA 0.768 6.428 4.120 2.567 0.000 0.310 390 V C -2.747 173.282 176.094 -0.109 0.000 1.061 390 V CA -2.521 59.717 62.300 -0.104 0.000 0.913 390 V CB 1.442 33.186 31.823 -0.130 0.000 1.005 390 V HN 0.788 nan 8.190 nan 0.000 0.428 391 P HA 0.341 nan 4.420 nan 0.000 0.272 391 P C -0.384 176.873 177.300 -0.071 0.000 1.230 391 P CA -0.041 63.025 63.100 -0.058 0.000 0.788 391 P CB 1.074 32.755 31.700 -0.032 0.000 0.949 392 I N 1.951 122.482 120.570 -0.064 0.000 2.578 392 I HA 0.281 5.991 4.170 2.567 0.000 0.284 392 I C 0.440 176.532 176.117 -0.042 0.000 1.156 392 I CA 0.136 61.398 61.300 -0.063 0.000 1.165 392 I CB -0.096 37.863 38.000 -0.068 0.000 1.567 392 I HN 0.293 nan 8.210 nan 0.000 0.546 393 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 393 Q HA 0.000 5.880 4.340 2.567 0.000 0.214 393 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 393 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481