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 3los_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQQPGVLPE NMKRYMGRDA QRMNILAGRI IAETVRSTLG PKGMDKMLVD DATA SEQUENCE DLGDVVVTND GVTILREMSV EHPAAKMLIE VAKTQEKEVG DGTTTAVVVA DATA SEQUENCE GELLRKAEEL LDQNVHPTIV VKGYQAAAQK AQELLKTIAC EVGAQDKEIL DATA SEQUENCE TKIAMTSITG KGAEKAKEKL AEIIVEAVSA VVDDEGKVDK DLIKIEKKSG DATA SEQUENCE ASIDDTELIK GVLVDKERVS AQMPKKVTDA KIALLNcAIE IKETETDAEI DATA SEQUENCE RITDPAKLME FIEQEEKMLK DMVAEIKASG ANVLFcQKGI DDLAQHYLAK DATA SEQUENCE EGIVAARRVK KSDMEKLAKA TGANVITNIK DLSAQDLGDA GLVEERKISG DATA SEQUENCE DSMIFVEECK HPKAVTMLIR GTTEHVIEEV ARAVDDAVGV VGCTIEDGRI DATA SEQUENCE VSGGGSTEVE LSMKLREYAE GISGREQLAV RAFADALEVI PRTLAENAGL DATA SEQUENCE DAIEILVKVR AAHASNGNKc AGLNVFTGAV EDMcENGVVE PLRVKTQAIQ DATA SEQUENCE SAAESTEMLL RIDDVIAAEK LRGAPDMGDM GG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 S N 0.287 115.983 115.700 -0.007 0.000 2.713 2 S HA 0.618 5.089 4.470 0.002 0.000 0.296 2 S C -0.213 174.381 174.600 -0.011 0.000 1.114 2 S CA 0.142 58.337 58.200 -0.007 0.000 0.997 2 S CB 0.925 64.120 63.200 -0.008 0.000 1.249 2 S HN 0.586 nan 8.310 nan 0.000 0.534 3 Q N 1.131 120.925 119.800 -0.011 0.000 2.453 3 Q HA -0.115 4.226 4.340 0.002 0.000 0.350 3 Q C -0.827 175.167 176.000 -0.011 0.000 1.447 3 Q CA 0.378 56.172 55.803 -0.015 0.000 0.968 3 Q CB -1.553 27.168 28.738 -0.028 0.000 1.175 3 Q HN 0.648 nan 8.270 nan 0.000 0.354 4 Q N 0.336 120.133 119.800 -0.005 0.000 2.342 4 Q HA -0.000 4.341 4.340 0.002 0.000 0.330 4 Q C -1.770 174.231 176.000 0.001 0.000 1.117 4 Q CA -0.610 55.193 55.803 -0.001 0.000 1.010 4 Q CB -0.238 28.501 28.738 0.001 0.000 1.204 4 Q HN 0.184 nan 8.270 nan 0.000 0.400 5 P HA -0.197 nan 4.420 nan 0.000 0.014 5 P C 0.389 177.694 177.300 0.009 0.000 0.540 5 P CA 1.671 64.776 63.100 0.009 0.000 1.034 5 P CB -1.215 30.491 31.700 0.010 0.000 1.907 6 G N 0.150 108.950 108.800 0.001 0.000 2.321 6 G HA2 -0.259 3.702 3.960 0.002 0.000 0.287 6 G HA3 -0.259 3.702 3.960 0.002 0.000 0.287 6 G C 0.778 175.668 174.900 -0.016 0.000 1.018 6 G CA 0.574 45.666 45.100 -0.012 0.000 0.855 6 G HN 1.223 nan 8.290 nan 0.000 0.507 7 V N -1.780 118.127 119.914 -0.013 0.000 1.738 7 V HA -0.416 3.705 4.120 0.002 0.000 0.060 7 V C 1.350 177.447 176.094 0.005 0.000 0.534 7 V CA 2.754 65.050 62.300 -0.007 0.000 1.490 7 V CB -1.219 30.594 31.823 -0.015 0.000 1.715 7 V HN 2.034 nan 8.190 nan 0.000 0.814 8 L N -0.994 120.236 121.223 0.012 0.000 3.737 8 L HA -0.137 4.204 4.340 0.002 0.000 0.418 8 L C -0.573 176.311 176.870 0.023 0.000 1.216 8 L CA 0.765 55.616 54.840 0.019 0.000 0.915 8 L CB -1.774 40.293 42.059 0.014 0.000 1.834 8 L HN 0.749 nan 8.230 nan 0.000 0.943 9 P HA 0.307 nan 4.420 nan 0.000 0.349 9 P C -0.042 177.287 177.300 0.048 0.000 1.165 9 P CA -0.186 62.936 63.100 0.038 0.000 0.767 9 P CB 0.487 32.211 31.700 0.040 0.000 1.623 10 E N -0.480 119.758 120.200 0.063 0.000 2.122 10 E HA -0.252 4.099 4.350 0.002 0.000 0.198 10 E C -0.232 176.379 176.600 0.018 0.000 1.352 10 E CA 0.331 56.764 56.400 0.054 0.000 0.705 10 E CB -2.349 27.415 29.700 0.106 0.000 1.084 10 E HN 0.388 nan 8.360 nan 0.000 0.337 11 N N 1.278 119.982 118.700 0.007 0.000 2.447 11 N HA 0.028 4.769 4.740 0.002 0.000 0.263 11 N C -0.380 175.111 175.510 -0.032 0.000 1.226 11 N CA -0.052 52.996 53.050 -0.004 0.000 0.906 11 N CB 0.241 38.727 38.487 -0.001 0.000 1.060 11 N HN 0.098 nan 8.380 nan 0.000 0.468 12 M N 0.968 120.549 119.600 -0.033 0.000 4.043 12 M HA -0.231 4.250 4.480 0.002 0.000 0.157 12 M C -0.304 175.940 176.300 -0.093 0.000 1.532 12 M CA 0.726 55.994 55.300 -0.054 0.000 1.096 12 M CB -1.489 31.084 32.600 -0.045 0.000 1.346 12 M HN 0.481 nan 8.290 nan 0.000 0.194 13 K N 4.040 124.377 120.400 -0.104 0.000 2.494 13 K HA 0.408 4.729 4.320 0.002 0.000 0.273 13 K C 1.001 177.475 176.600 -0.210 0.000 0.970 13 K CA 0.241 56.437 56.287 -0.152 0.000 0.963 13 K CB 0.555 32.981 32.500 -0.123 0.000 0.913 13 K HN 0.753 nan 8.250 nan 0.000 0.502 14 R N -0.381 119.927 120.500 -0.321 0.000 2.944 14 R HA 0.367 4.708 4.340 0.002 0.000 0.270 14 R C -1.031 175.062 176.300 -0.345 0.000 0.989 14 R CA -0.860 55.020 56.100 -0.366 0.000 0.853 14 R CB 0.210 30.218 30.300 -0.486 0.000 1.430 14 R HN 0.490 nan 8.270 nan 0.000 0.450 15 Y N -1.761 118.546 120.300 0.012 0.000 2.605 15 Y HA -0.134 4.416 4.550 0.001 0.000 0.298 15 Y C 0.107 176.014 175.900 0.012 0.000 1.048 15 Y CA -0.673 57.436 58.100 0.014 0.000 1.241 15 Y CB -1.116 37.357 38.460 0.021 0.000 2.247 15 Y HN 0.693 nan 8.280 nan 0.000 0.461 16 M N 0.342 120.068 119.600 0.211 0.000 2.288 16 M HA 0.437 4.918 4.480 0.002 0.000 0.334 16 M C 1.382 177.735 176.300 0.090 0.000 1.150 16 M CA 0.689 56.052 55.300 0.106 0.000 1.118 16 M CB 1.217 33.854 32.600 0.062 0.000 1.501 16 M HN 0.842 nan 8.290 nan 0.000 0.462 17 G N 0.324 109.159 108.800 0.060 0.000 2.426 17 G HA2 -0.089 3.872 3.960 0.002 0.000 0.214 17 G HA3 -0.089 3.872 3.960 0.002 0.000 0.214 17 G C 1.414 176.339 174.900 0.042 0.000 1.156 17 G CA 0.167 45.296 45.100 0.050 0.000 0.802 17 G HN 0.712 nan 8.290 nan 0.000 0.534 18 R N 0.152 120.671 120.500 0.032 0.000 2.357 18 R HA -0.042 4.299 4.340 0.002 0.000 0.202 18 R C 1.291 177.607 176.300 0.028 0.000 1.047 18 R CA 1.083 57.199 56.100 0.026 0.000 1.034 18 R CB 0.015 30.325 30.300 0.017 0.000 0.875 18 R HN 0.268 nan 8.270 nan 0.000 0.473 19 D N -1.313 119.108 120.400 0.035 0.000 2.417 19 D HA 0.142 4.783 4.640 0.002 0.000 0.207 19 D C 1.353 177.684 176.300 0.052 0.000 1.075 19 D CA 0.523 54.543 54.000 0.034 0.000 0.851 19 D CB 0.472 41.286 40.800 0.025 0.000 0.976 19 D HN 0.209 nan 8.370 nan 0.000 0.505 20 A N 0.895 123.755 122.820 0.066 0.000 1.969 20 A HA -0.163 4.158 4.320 0.002 0.000 0.218 20 A C 2.068 179.701 177.584 0.082 0.000 1.169 20 A CA 1.486 53.578 52.037 0.091 0.000 0.635 20 A CB -0.536 18.517 19.000 0.089 0.000 0.810 20 A HN 0.330 nan 8.150 nan 0.000 0.445 21 Q N 0.497 120.331 119.800 0.056 0.000 2.119 21 Q HA -0.197 4.144 4.340 0.002 0.000 0.201 21 Q C 2.000 178.030 176.000 0.049 0.000 0.972 21 Q CA 1.692 57.524 55.803 0.049 0.000 0.847 21 Q CB -0.676 28.083 28.738 0.035 0.000 0.903 21 Q HN 0.665 nan 8.270 nan 0.000 0.433 22 R N 0.455 120.981 120.500 0.043 0.000 2.152 22 R HA -0.085 4.256 4.340 0.002 0.000 0.232 22 R C 1.879 178.201 176.300 0.037 0.000 1.117 22 R CA 1.541 57.662 56.100 0.035 0.000 0.981 22 R CB -0.454 29.862 30.300 0.027 0.000 0.870 22 R HN 0.354 nan 8.270 nan 0.000 0.451 23 M N 1.502 121.135 119.600 0.055 0.000 2.236 23 M HA -0.047 4.434 4.480 0.002 0.000 0.266 23 M C 1.796 178.151 176.300 0.091 0.000 1.070 23 M CA 1.484 56.820 55.300 0.060 0.000 1.137 23 M CB -0.652 32.017 32.600 0.115 0.000 1.378 23 M HN 0.107 nan 8.290 nan 0.000 0.426 24 N N 0.670 119.439 118.700 0.115 0.000 2.142 24 N HA -0.115 4.626 4.740 0.002 0.000 0.186 24 N C 1.531 177.088 175.510 0.079 0.000 1.023 24 N CA 1.442 54.565 53.050 0.121 0.000 0.852 24 N CB -0.115 38.421 38.487 0.081 0.000 0.998 24 N HN 0.339 nan 8.380 nan 0.000 0.424 25 I N 1.478 122.082 120.570 0.056 0.000 2.226 25 I HA -0.207 3.964 4.170 0.002 0.000 0.245 25 I C 2.380 178.517 176.117 0.033 0.000 1.100 25 I CA 0.629 61.955 61.300 0.043 0.000 1.374 25 I CB -1.181 36.841 38.000 0.038 0.000 1.057 25 I HN 0.170 nan 8.210 nan 0.000 0.413 26 L N 0.562 121.799 121.223 0.023 0.000 2.046 26 L HA -0.191 4.150 4.340 0.002 0.000 0.208 26 L C 2.748 179.617 176.870 -0.001 0.000 1.077 26 L CA 1.458 56.299 54.840 0.002 0.000 0.747 26 L CB -0.567 41.481 42.059 -0.019 0.000 0.896 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 A N -0.196 122.629 122.820 0.009 0.000 1.930 27 A HA -0.072 4.249 4.320 0.002 0.000 0.217 27 A C 2.347 179.956 177.584 0.041 0.000 1.175 27 A CA 1.551 53.602 52.037 0.023 0.000 0.627 27 A CB -1.051 18.007 19.000 0.096 0.000 0.815 27 A HN 0.441 nan 8.150 nan 0.000 0.443 28 G N -1.054 107.776 108.800 0.049 0.000 2.430 28 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 28 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 28 G C 1.731 176.651 174.900 0.034 0.000 1.146 28 G CA 0.781 45.907 45.100 0.044 0.000 0.793 28 G HN 0.499 nan 8.290 nan 0.000 0.537 29 R N -0.501 120.016 120.500 0.028 0.000 2.073 29 R HA 0.020 4.361 4.340 0.002 0.000 0.229 29 R C 2.403 178.712 176.300 0.015 0.000 1.120 29 R CA 1.085 57.198 56.100 0.022 0.000 0.967 29 R CB -0.307 30.003 30.300 0.018 0.000 0.862 29 R HN 0.378 nan 8.270 nan 0.000 0.436 30 I N 0.597 121.174 120.570 0.011 0.000 2.179 30 I HA -0.224 3.947 4.170 0.002 0.000 0.242 30 I C 1.849 177.972 176.117 0.011 0.000 1.088 30 I CA 1.397 62.701 61.300 0.006 0.000 1.357 30 I CB -0.301 37.699 38.000 -0.001 0.000 1.051 30 I HN 0.160 nan 8.210 nan 0.000 0.409 31 I N 0.895 121.475 120.570 0.016 0.000 2.493 31 I HA -0.107 4.064 4.170 0.002 0.000 0.254 31 I C 2.290 178.418 176.117 0.018 0.000 1.160 31 I CA 1.567 62.878 61.300 0.018 0.000 1.445 31 I CB -0.781 37.233 38.000 0.024 0.000 1.086 31 I HN 0.299 nan 8.210 nan 0.000 0.433 32 A N 0.136 122.968 122.820 0.020 0.000 2.016 32 A HA -0.153 4.168 4.320 0.002 0.000 0.217 32 A C 2.129 179.722 177.584 0.014 0.000 1.162 32 A CA 1.462 53.511 52.037 0.020 0.000 0.662 32 A CB -0.585 18.430 19.000 0.025 0.000 0.812 32 A HN 0.604 nan 8.150 nan 0.000 0.450 33 E N 0.477 120.684 120.200 0.011 0.000 2.076 33 E HA -0.136 4.215 4.350 0.002 0.000 0.190 33 E C 1.793 178.397 176.600 0.007 0.000 0.979 33 E CA 2.125 58.529 56.400 0.007 0.000 0.807 33 E CB -1.238 28.465 29.700 0.005 0.000 0.761 33 E HN 0.474 nan 8.360 nan 0.000 0.454 34 T N -0.634 113.925 114.554 0.008 0.000 2.788 34 T HA -0.182 4.169 4.350 0.002 0.000 0.268 34 T C 2.028 176.733 174.700 0.009 0.000 1.044 34 T CA 1.928 64.032 62.100 0.008 0.000 1.139 34 T CB -0.999 67.874 68.868 0.008 0.000 0.867 34 T HN 0.235 nan 8.240 nan 0.000 0.454 35 V N 0.900 120.821 119.914 0.010 0.000 2.407 35 V HA 0.045 4.166 4.120 0.002 0.000 0.245 35 V C 2.821 178.920 176.094 0.009 0.000 1.041 35 V CA 1.438 63.745 62.300 0.011 0.000 1.040 35 V CB -1.049 30.782 31.823 0.013 0.000 0.671 35 V HN 0.448 nan 8.190 nan 0.000 0.455 36 R N 1.791 122.296 120.500 0.009 0.000 2.117 36 R HA -0.112 4.229 4.340 0.002 0.000 0.243 36 R C 1.457 177.760 176.300 0.005 0.000 1.143 36 R CA 1.846 57.949 56.100 0.006 0.000 0.968 36 R CB -1.113 29.190 30.300 0.004 0.000 0.863 36 R HN 0.557 nan 8.270 nan 0.000 0.444 37 S N 1.706 117.409 115.700 0.005 0.000 2.555 37 S HA -0.013 4.458 4.470 0.002 0.000 0.293 37 S C -0.260 174.343 174.600 0.005 0.000 1.248 37 S CA 1.079 59.281 58.200 0.004 0.000 1.096 37 S CB -0.374 62.829 63.200 0.004 0.000 0.881 37 S HN 0.593 nan 8.310 nan 0.000 0.498 38 T N 2.686 117.243 114.554 0.004 0.000 3.626 38 T HA -0.188 4.163 4.350 0.002 0.000 0.393 38 T C -0.363 174.340 174.700 0.006 0.000 0.765 38 T CA 0.317 62.420 62.100 0.005 0.000 2.006 38 T CB -1.863 67.008 68.868 0.006 0.000 1.739 38 T HN 0.439 nan 8.240 nan 0.000 0.720 39 L N 0.549 121.775 121.223 0.006 0.000 2.371 39 L HA 0.833 5.174 4.340 0.002 0.000 0.262 39 L C 1.201 178.074 176.870 0.006 0.000 1.006 39 L CA 1.243 56.087 54.840 0.007 0.000 0.818 39 L CB 1.148 43.212 42.059 0.008 0.000 1.354 39 L HN 1.204 nan 8.230 nan 0.000 0.415 40 G N 4.401 113.205 108.800 0.006 0.000 2.539 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 40 G C -2.172 172.731 174.900 0.005 0.000 1.233 40 G CA 0.039 45.142 45.100 0.006 0.000 0.936 40 G HN 0.446 nan 8.290 nan 0.000 0.571 41 P HA -0.003 nan 4.420 nan 0.000 0.219 41 P C 1.873 179.176 177.300 0.005 0.000 1.146 41 P CA 1.833 64.936 63.100 0.004 0.000 0.808 41 P CB -0.057 31.645 31.700 0.004 0.000 0.779 42 K N -1.355 119.047 120.400 0.004 0.000 2.001 42 K HA -0.083 4.238 4.320 0.002 0.000 0.208 42 K C 2.024 178.627 176.600 0.005 0.000 1.048 42 K CA 1.457 57.746 56.287 0.004 0.000 0.932 42 K CB -1.035 31.467 32.500 0.003 0.000 0.715 42 K HN 0.109 nan 8.250 nan 0.000 0.437 43 G N 1.358 110.162 108.800 0.005 0.000 2.951 43 G HA2 -0.379 3.582 3.960 0.002 0.000 0.235 43 G HA3 -0.379 3.582 3.960 0.002 0.000 0.235 43 G C 0.593 175.497 174.900 0.007 0.000 1.076 43 G CA 1.236 46.339 45.100 0.006 0.000 0.799 43 G HN 0.172 nan 8.290 nan 0.000 0.577 44 M N 1.327 120.931 119.600 0.007 0.000 2.184 44 M HA 0.153 4.634 4.480 0.002 0.000 0.296 44 M C 0.566 176.871 176.300 0.008 0.000 1.165 44 M CA 0.169 55.473 55.300 0.007 0.000 1.175 44 M CB -0.589 32.016 32.600 0.007 0.000 1.392 44 M HN 0.342 nan 8.290 nan 0.000 0.457 45 D N 1.679 122.084 120.400 0.009 0.000 5.509 45 D HA -0.154 4.487 4.640 0.002 0.000 0.121 45 D C -0.861 175.445 176.300 0.010 0.000 0.991 45 D CA 1.443 55.449 54.000 0.010 0.000 0.640 45 D CB -0.155 40.651 40.800 0.010 0.000 1.258 45 D HN 0.179 nan 8.370 nan 0.000 0.696 46 K N 2.024 122.431 120.400 0.011 0.000 2.579 46 K HA 0.390 4.711 4.320 0.002 0.000 0.250 46 K C -0.480 176.127 176.600 0.012 0.000 0.952 46 K CA -0.492 55.801 56.287 0.011 0.000 0.857 46 K CB 1.636 34.142 32.500 0.011 0.000 1.123 46 K HN 0.421 nan 8.250 nan 0.000 0.433 47 M N 5.113 124.720 119.600 0.011 0.000 2.211 47 M HA 0.341 4.822 4.480 0.002 0.000 0.356 47 M C -0.675 175.633 176.300 0.013 0.000 1.216 47 M CA -0.706 54.601 55.300 0.012 0.000 1.134 47 M CB 0.433 33.039 32.600 0.010 0.000 1.564 47 M HN 0.520 nan 8.290 nan 0.000 0.463 48 L N 4.084 125.316 121.223 0.015 0.000 2.304 48 L HA 0.949 5.290 4.340 0.002 0.000 0.268 48 L C -0.730 176.149 176.870 0.015 0.000 1.010 48 L CA -0.779 54.071 54.840 0.016 0.000 0.813 48 L CB 0.472 42.544 42.059 0.021 0.000 1.315 48 L HN 0.689 nan 8.230 nan 0.000 0.445 49 V N -0.956 118.966 119.914 0.014 0.000 3.277 49 V HA 0.699 4.820 4.120 0.002 0.000 0.313 49 V C -1.339 174.763 176.094 0.013 0.000 1.574 49 V CA 0.225 62.533 62.300 0.012 0.000 0.966 49 V CB 2.023 33.852 31.823 0.009 0.000 1.027 49 V HN 1.331 nan 8.190 nan 0.000 0.484 50 D N -0.357 120.049 120.400 0.011 0.000 3.169 50 D HA -0.055 4.586 4.640 0.002 0.000 0.310 50 D C -1.748 174.558 176.300 0.010 0.000 1.166 50 D CA -0.422 53.585 54.000 0.011 0.000 0.694 50 D CB 0.152 40.960 40.800 0.014 0.000 1.329 50 D HN 0.512 nan 8.370 nan 0.000 0.485 51 D N 0.681 121.087 120.400 0.009 0.000 2.453 51 D HA 0.453 5.094 4.640 0.002 0.000 0.223 51 D C 0.297 176.603 176.300 0.009 0.000 1.183 51 D CA -0.099 53.906 54.000 0.008 0.000 0.933 51 D CB -0.825 39.979 40.800 0.007 0.000 1.038 51 D HN 0.537 nan 8.370 nan 0.000 0.513 52 L N 2.307 123.535 121.223 0.009 0.000 3.272 52 L HA -0.126 4.215 4.340 0.002 0.000 0.701 52 L C 0.425 177.303 176.870 0.015 0.000 1.155 52 L CA 0.380 55.226 54.840 0.009 0.000 1.249 52 L CB -1.744 40.320 42.059 0.008 0.000 1.796 52 L HN 0.589 nan 8.230 nan 0.000 0.896 53 G N 0.736 109.547 108.800 0.018 0.000 2.451 53 G HA2 0.663 4.624 3.960 0.002 0.000 0.292 53 G HA3 0.663 4.624 3.960 0.002 0.000 0.292 53 G C -2.078 172.843 174.900 0.036 0.000 1.427 53 G CA -0.477 44.640 45.100 0.028 0.000 0.792 53 G HN 0.241 nan 8.290 nan 0.000 0.498 54 D N -1.188 119.246 120.400 0.056 0.000 2.934 54 D HA 0.533 5.174 4.640 0.002 0.000 0.230 54 D C -0.615 175.728 176.300 0.072 0.000 1.204 54 D CA -0.349 53.696 54.000 0.074 0.000 0.873 54 D CB 2.795 43.672 40.800 0.128 0.000 1.645 54 D HN 0.380 nan 8.370 nan 0.000 0.502 55 V N 1.525 121.473 119.914 0.057 0.000 2.850 55 V HA 0.158 4.279 4.120 0.002 0.000 0.284 55 V C -0.267 175.850 176.094 0.038 0.000 0.940 55 V CA -0.813 61.511 62.300 0.040 0.000 1.131 55 V CB 0.991 32.830 31.823 0.026 0.000 1.024 55 V HN 0.579 nan 8.190 nan 0.000 0.513 56 V N 0.973 120.918 119.914 0.052 0.000 2.583 56 V HA 0.891 5.012 4.120 0.002 0.000 0.287 56 V C -0.153 175.957 176.094 0.026 0.000 1.051 56 V CA -0.033 62.293 62.300 0.043 0.000 1.010 56 V CB 1.606 33.466 31.823 0.061 0.000 0.988 56 V HN 0.310 nan 8.190 nan 0.000 0.478 57 V N 3.100 123.026 119.914 0.020 0.000 3.258 57 V HA 0.869 4.990 4.120 0.002 0.000 0.299 57 V C -0.520 175.581 176.094 0.011 0.000 1.376 57 V CA 0.252 62.559 62.300 0.013 0.000 1.063 57 V CB 3.100 34.929 31.823 0.010 0.000 1.103 57 V HN 1.400 nan 8.190 nan 0.000 0.451 58 T N 0.077 114.636 114.554 0.008 0.000 3.435 58 T HA 0.496 4.848 4.350 0.002 0.000 0.344 58 T C -0.246 174.457 174.700 0.006 0.000 1.211 58 T CA -0.027 62.078 62.100 0.008 0.000 1.104 58 T CB 1.373 70.246 68.868 0.008 0.000 1.196 58 T HN 0.939 nan 8.240 nan 0.000 0.471 59 N N 0.028 118.732 118.700 0.007 0.000 2.936 59 N HA -0.140 4.601 4.740 0.002 0.000 0.236 59 N C -0.999 174.515 175.510 0.006 0.000 0.930 59 N CA 1.723 54.776 53.050 0.006 0.000 0.966 59 N CB -0.751 37.739 38.487 0.005 0.000 1.090 59 N HN 0.851 nan 8.380 nan 0.000 0.592 60 D N -0.787 119.617 120.400 0.006 0.000 2.232 60 D HA 0.338 4.979 4.640 0.002 0.000 0.242 60 D C 1.281 177.585 176.300 0.008 0.000 1.093 60 D CA 0.360 54.364 54.000 0.006 0.000 0.845 60 D CB 1.342 42.145 40.800 0.004 0.000 1.124 60 D HN 0.304 nan 8.370 nan 0.000 0.467 61 G N 1.273 110.078 108.800 0.008 0.000 2.459 61 G HA2 -0.144 3.817 3.960 0.002 0.000 0.213 61 G HA3 -0.144 3.817 3.960 0.002 0.000 0.213 61 G C 1.463 176.368 174.900 0.010 0.000 1.155 61 G CA -0.025 45.081 45.100 0.010 0.000 0.811 61 G HN 0.418 nan 8.290 nan 0.000 0.534 62 V N 0.847 120.766 119.914 0.008 0.000 2.469 62 V HA -0.158 3.963 4.120 0.002 0.000 0.251 62 V C 2.934 179.032 176.094 0.007 0.000 1.064 62 V CA 2.917 65.222 62.300 0.007 0.000 1.066 62 V CB -0.280 31.546 31.823 0.005 0.000 0.667 62 V HN 0.446 nan 8.190 nan 0.000 0.461 63 T N -0.764 113.794 114.554 0.007 0.000 2.777 63 T HA -0.132 4.219 4.350 0.002 0.000 0.266 63 T C 1.936 176.642 174.700 0.010 0.000 1.040 63 T CA 1.653 63.757 62.100 0.007 0.000 1.141 63 T CB -0.292 68.580 68.868 0.007 0.000 0.868 63 T HN 0.414 nan 8.240 nan 0.000 0.444 64 I N 0.821 121.398 120.570 0.010 0.000 2.315 64 I HA -0.051 4.120 4.170 0.002 0.000 0.248 64 I C 1.717 177.841 176.117 0.012 0.000 1.117 64 I CA 1.229 62.536 61.300 0.012 0.000 1.404 64 I CB -0.596 37.412 38.000 0.012 0.000 1.071 64 I HN 0.271 nan 8.210 nan 0.000 0.419 65 L N 0.609 121.839 121.223 0.012 0.000 2.313 65 L HA -0.052 4.289 4.340 0.002 0.000 0.214 65 L C 2.541 179.417 176.870 0.011 0.000 1.119 65 L CA 1.093 55.940 54.840 0.012 0.000 0.809 65 L CB -1.349 40.717 42.059 0.012 0.000 0.933 65 L HN 0.267 nan 8.230 nan 0.000 0.449 66 R N -0.580 119.925 120.500 0.010 0.000 2.127 66 R HA -0.115 4.226 4.340 0.002 0.000 0.238 66 R C 0.804 177.110 176.300 0.010 0.000 1.134 66 R CA 0.694 56.799 56.100 0.009 0.000 0.975 66 R CB 0.193 30.497 30.300 0.008 0.000 0.865 66 R HN 0.339 nan 8.270 nan 0.000 0.447 67 E N -0.254 119.953 120.200 0.011 0.000 2.803 67 E HA 0.101 4.452 4.350 0.002 0.000 0.250 67 E C 0.002 176.611 176.600 0.014 0.000 1.102 67 E CA -1.055 55.352 56.400 0.012 0.000 1.017 67 E CB 0.255 29.963 29.700 0.013 0.000 1.346 67 E HN -0.129 nan 8.360 nan 0.000 0.532 68 M N 1.160 120.768 119.600 0.014 0.000 3.179 68 M HA -0.242 4.239 4.480 0.002 0.000 0.169 68 M C 0.616 176.927 176.300 0.018 0.000 1.319 68 M CA 0.681 55.992 55.300 0.017 0.000 0.819 68 M CB -1.283 31.328 32.600 0.018 0.000 1.251 68 M HN 0.536 nan 8.290 nan 0.000 0.673 69 S N 0.312 116.022 115.700 0.016 0.000 2.381 69 S HA -0.193 4.278 4.470 0.002 0.000 0.230 69 S C 1.385 175.995 174.600 0.016 0.000 1.052 69 S CA 2.179 60.387 58.200 0.014 0.000 1.068 69 S CB -0.731 62.476 63.200 0.012 0.000 0.918 69 S HN 1.434 nan 8.310 nan 0.000 0.448 70 V N -4.127 115.800 119.914 0.021 0.000 4.454 70 V HA 0.338 4.459 4.120 0.002 0.000 0.159 70 V C -0.429 175.693 176.094 0.046 0.000 1.262 70 V CA -0.044 62.271 62.300 0.026 0.000 1.223 70 V CB -0.943 30.892 31.823 0.020 0.000 1.452 70 V HN 0.183 nan 8.190 nan 0.000 0.595 71 E N 2.518 122.751 120.200 0.054 0.000 1.961 71 E HA -0.208 4.143 4.350 0.002 0.000 0.192 71 E C -0.137 176.558 176.600 0.158 0.000 1.520 71 E CA 1.923 58.372 56.400 0.081 0.000 0.629 71 E CB -1.681 28.050 29.700 0.051 0.000 1.008 71 E HN 1.014 nan 8.360 nan 0.000 0.294 72 H N -1.373 117.700 119.070 0.004 0.000 4.882 72 H HA -0.097 4.460 4.556 0.001 0.000 0.307 72 H C -2.112 173.217 175.328 0.002 0.000 0.642 72 H CA 0.563 56.613 56.048 0.004 0.000 0.772 72 H CB -0.168 29.600 29.762 0.009 0.000 1.125 72 H HN 0.209 nan 8.280 nan 0.000 0.328 73 P HA 0.123 nan 4.420 nan 0.000 0.258 73 P C 0.234 177.463 177.300 -0.119 0.000 1.319 73 P CA 1.294 64.285 63.100 -0.181 0.000 0.785 73 P CB -0.005 31.556 31.700 -0.232 0.000 1.252 74 A N -0.014 122.775 122.820 -0.051 0.000 2.026 74 A HA 0.444 4.765 4.320 0.002 0.000 0.201 74 A C 2.256 179.870 177.584 0.050 0.000 1.318 74 A CA 0.816 52.870 52.037 0.029 0.000 0.857 74 A CB -0.820 18.257 19.000 0.128 0.000 0.939 74 A HN 0.163 nan 8.150 nan 0.000 0.476 75 A N 0.617 123.481 122.820 0.074 0.000 1.877 75 A HA -0.124 4.197 4.320 0.002 0.000 0.216 75 A C 2.070 179.673 177.584 0.033 0.000 1.186 75 A CA 1.808 53.879 52.037 0.057 0.000 0.620 75 A CB -0.438 18.602 19.000 0.066 0.000 0.822 75 A HN 0.434 nan 8.150 nan 0.000 0.443 76 K N -1.046 119.367 120.400 0.023 0.000 2.057 76 K HA -0.105 4.216 4.320 0.002 0.000 0.207 76 K C 2.110 178.713 176.600 0.006 0.000 1.049 76 K CA 1.441 57.735 56.287 0.011 0.000 0.931 76 K CB -0.271 32.230 32.500 0.002 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.440 77 M N 0.554 120.155 119.600 0.002 0.000 2.108 77 M HA -0.145 4.336 4.480 0.002 0.000 0.261 77 M C 1.791 178.094 176.300 0.006 0.000 1.066 77 M CA 1.520 56.819 55.300 -0.001 0.000 1.107 77 M CB -0.633 31.964 32.600 -0.005 0.000 1.356 77 M HN 0.132 nan 8.290 nan 0.000 0.406 78 L N -0.654 120.577 121.223 0.014 0.000 2.685 78 L HA 0.109 4.450 4.340 0.002 0.000 0.233 78 L C 1.826 178.707 176.870 0.019 0.000 1.173 78 L CA -0.133 54.718 54.840 0.018 0.000 0.961 78 L CB -0.265 41.809 42.059 0.025 0.000 1.217 78 L HN 0.242 nan 8.230 nan 0.000 0.478 79 I N -0.320 120.259 120.570 0.016 0.000 2.480 79 I HA -0.157 4.014 4.170 0.002 0.000 0.251 79 I C 2.140 178.264 176.117 0.012 0.000 1.124 79 I CA 0.820 62.129 61.300 0.015 0.000 1.444 79 I CB 0.118 38.125 38.000 0.013 0.000 1.098 79 I HN 0.318 nan 8.210 nan 0.000 0.428 80 E N 0.423 120.629 120.200 0.010 0.000 2.204 80 E HA -0.209 4.142 4.350 0.002 0.000 0.195 80 E C 2.263 178.868 176.600 0.009 0.000 0.990 80 E CA 1.120 57.525 56.400 0.007 0.000 0.821 80 E CB -0.141 29.561 29.700 0.003 0.000 0.750 80 E HN 0.357 nan 8.360 nan 0.000 0.477 81 V N 1.161 121.083 119.914 0.012 0.000 2.407 81 V HA -0.217 3.904 4.120 0.002 0.000 0.248 81 V C 2.139 178.244 176.094 0.018 0.000 1.055 81 V CA 2.036 64.345 62.300 0.016 0.000 1.049 81 V CB -0.213 31.623 31.823 0.022 0.000 0.662 81 V HN 0.280 nan 8.190 nan 0.000 0.455 82 A N -0.348 122.483 122.820 0.018 0.000 1.897 82 A HA -0.185 4.136 4.320 0.002 0.000 0.215 82 A C 2.355 179.946 177.584 0.013 0.000 1.181 82 A CA 1.896 53.943 52.037 0.017 0.000 0.620 82 A CB -0.628 18.382 19.000 0.017 0.000 0.821 82 A HN 0.604 nan 8.150 nan 0.000 0.443 83 K N -0.119 120.288 120.400 0.011 0.000 2.097 83 K HA -0.163 4.157 4.320 0.002 0.000 0.206 83 K C 2.120 178.724 176.600 0.007 0.000 1.049 83 K CA 2.023 58.314 56.287 0.008 0.000 0.933 83 K CB -0.328 32.176 32.500 0.006 0.000 0.717 83 K HN 0.641 nan 8.250 nan 0.000 0.442 84 T N -1.421 113.137 114.554 0.007 0.000 2.821 84 T HA -0.166 4.185 4.350 0.002 0.000 0.267 84 T C 1.929 176.633 174.700 0.007 0.000 1.046 84 T CA 1.173 63.276 62.100 0.006 0.000 1.139 84 T CB -0.212 68.659 68.868 0.005 0.000 0.871 84 T HN 0.173 nan 8.240 nan 0.000 0.454 85 Q N 1.309 121.114 119.800 0.010 0.000 2.311 85 Q HA 0.086 4.427 4.340 0.002 0.000 0.203 85 Q C 2.028 178.034 176.000 0.009 0.000 0.954 85 Q CA 1.119 56.929 55.803 0.011 0.000 0.885 85 Q CB -0.333 28.414 28.738 0.015 0.000 0.963 85 Q HN 0.727 nan 8.270 nan 0.000 0.471 86 E N -0.086 120.119 120.200 0.008 0.000 2.204 86 E HA -0.096 4.255 4.350 0.002 0.000 0.195 86 E C -0.075 176.528 176.600 0.005 0.000 0.990 86 E CA 0.560 56.964 56.400 0.007 0.000 0.821 86 E CB 0.129 29.833 29.700 0.006 0.000 0.750 86 E HN 0.164 nan 8.360 nan 0.000 0.477 87 K N 1.628 122.030 120.400 0.004 0.000 2.382 87 K HA -0.000 4.321 4.320 0.002 0.000 0.275 87 K C 0.063 176.665 176.600 0.003 0.000 1.009 87 K CA 0.040 56.328 56.287 0.003 0.000 0.970 87 K CB 0.847 33.348 32.500 0.002 0.000 0.934 87 K HN 0.046 nan 8.250 nan 0.000 0.479 88 E N 0.151 120.353 120.200 0.002 0.000 2.613 88 E HA -0.181 4.170 4.350 0.002 0.000 0.161 88 E C -0.371 176.231 176.600 0.003 0.000 1.664 88 E CA 0.335 56.736 56.400 0.002 0.000 0.661 88 E CB -1.399 28.303 29.700 0.003 0.000 1.098 88 E HN 0.430 nan 8.360 nan 0.000 0.364 89 V N 1.108 121.024 119.914 0.003 0.000 3.432 89 V HA 0.867 4.988 4.120 0.002 0.000 0.304 89 V C 1.187 177.283 176.094 0.004 0.000 1.107 89 V CA 0.671 62.973 62.300 0.003 0.000 1.153 89 V CB 1.362 33.187 31.823 0.002 0.000 1.072 89 V HN 1.165 nan 8.190 nan 0.000 0.485 90 G N 1.781 110.584 108.800 0.004 0.000 2.313 90 G HA2 0.413 4.374 3.960 0.002 0.000 0.296 90 G HA3 0.413 4.374 3.960 0.002 0.000 0.296 90 G C -0.567 174.336 174.900 0.005 0.000 1.356 90 G CA 0.218 45.321 45.100 0.004 0.000 0.833 90 G HN 1.047 nan 8.290 nan 0.000 0.552 91 D N -1.616 118.787 120.400 0.005 0.000 2.455 91 D HA 0.133 4.774 4.640 0.002 0.000 0.228 91 D C 2.010 178.315 176.300 0.008 0.000 1.070 91 D CA 1.242 55.246 54.000 0.006 0.000 0.881 91 D CB -0.362 40.441 40.800 0.005 0.000 1.087 91 D HN 0.837 nan 8.370 nan 0.000 0.498 92 G N 0.497 109.301 108.800 0.008 0.000 2.679 92 G HA2 -0.192 3.769 3.960 0.002 0.000 0.212 92 G HA3 -0.192 3.769 3.960 0.002 0.000 0.212 92 G C 1.493 176.400 174.900 0.012 0.000 1.137 92 G CA 1.307 46.412 45.100 0.009 0.000 0.787 92 G HN 0.438 nan 8.290 nan 0.000 0.534 93 T N 1.136 115.697 114.554 0.013 0.000 2.701 93 T HA -0.196 4.155 4.350 0.002 0.000 0.263 93 T C 2.690 177.402 174.700 0.019 0.000 1.040 93 T CA 2.717 64.826 62.100 0.016 0.000 1.147 93 T CB -0.732 68.145 68.868 0.014 0.000 0.865 93 T HN 0.348 nan 8.240 nan 0.000 0.426 94 T N -0.048 114.516 114.554 0.016 0.000 2.962 94 T HA -0.080 4.271 4.350 0.002 0.000 0.270 94 T C 2.218 176.929 174.700 0.019 0.000 1.088 94 T CA 1.820 63.931 62.100 0.018 0.000 1.127 94 T CB -1.206 67.671 68.868 0.015 0.000 0.883 94 T HN 0.649 nan 8.240 nan 0.000 0.493 95 T N 0.237 114.801 114.554 0.016 0.000 2.904 95 T HA 0.227 4.578 4.350 0.002 0.000 0.267 95 T C 2.208 176.919 174.700 0.019 0.000 1.059 95 T CA 0.785 62.893 62.100 0.014 0.000 1.137 95 T CB -0.608 68.266 68.868 0.010 0.000 0.879 95 T HN 0.463 nan 8.240 nan 0.000 0.467 96 A N 0.676 123.510 122.820 0.024 0.000 2.067 96 A HA 0.309 4.630 4.320 0.002 0.000 0.217 96 A C 2.435 180.047 177.584 0.046 0.000 1.156 96 A CA 0.856 52.914 52.037 0.034 0.000 0.683 96 A CB -0.552 18.468 19.000 0.034 0.000 0.808 96 A HN 0.438 nan 8.150 nan 0.000 0.455 97 V N -0.423 119.514 119.914 0.039 0.000 2.667 97 V HA -0.155 3.966 4.120 0.002 0.000 0.252 97 V C 2.428 178.551 176.094 0.047 0.000 1.065 97 V CA 1.643 63.970 62.300 0.046 0.000 1.083 97 V CB -0.401 31.444 31.823 0.035 0.000 0.692 97 V HN 0.368 nan 8.190 nan 0.000 0.468 98 V N -0.568 119.367 119.914 0.035 0.000 2.379 98 V HA -0.157 3.964 4.120 0.002 0.000 0.245 98 V C 2.433 178.543 176.094 0.027 0.000 1.044 98 V CA 1.817 64.134 62.300 0.027 0.000 1.036 98 V CB -0.010 31.823 31.823 0.015 0.000 0.664 98 V HN 0.444 nan 8.190 nan 0.000 0.453 99 V N 0.347 120.278 119.914 0.029 0.000 2.407 99 V HA -0.206 3.915 4.120 0.002 0.000 0.248 99 V C 2.521 178.649 176.094 0.058 0.000 1.055 99 V CA 2.275 64.585 62.300 0.017 0.000 1.049 99 V CB -0.279 31.556 31.823 0.020 0.000 0.662 99 V HN 0.495 nan 8.190 nan 0.000 0.455 100 A N -0.072 122.820 122.820 0.120 0.000 1.897 100 A HA 0.066 4.387 4.320 0.002 0.000 0.215 100 A C 2.274 179.965 177.584 0.178 0.000 1.181 100 A CA 1.467 53.631 52.037 0.212 0.000 0.620 100 A CB -1.235 17.874 19.000 0.181 0.000 0.821 100 A HN 0.682 nan 8.150 nan 0.000 0.443 101 G N -1.001 107.862 108.800 0.105 0.000 2.776 101 G HA2 0.034 3.995 3.960 0.002 0.000 0.209 101 G HA3 0.034 3.995 3.960 0.002 0.000 0.209 101 G C 1.261 176.198 174.900 0.062 0.000 1.145 101 G CA 1.160 46.309 45.100 0.082 0.000 0.791 101 G HN 0.528 nan 8.290 nan 0.000 0.530 102 E N -0.044 120.182 120.200 0.044 0.000 2.094 102 E HA 0.101 4.452 4.350 0.002 0.000 0.193 102 E C 2.222 178.817 176.600 -0.008 0.000 0.950 102 E CA -0.279 56.125 56.400 0.005 0.000 0.842 102 E CB -0.605 29.077 29.700 -0.029 0.000 0.816 102 E HN 0.059 nan 8.360 nan 0.000 0.465 103 L N 2.408 123.591 121.223 -0.067 0.000 2.127 103 L HA -0.115 4.226 4.340 0.002 0.000 0.211 103 L C 2.159 179.079 176.870 0.084 0.000 1.089 103 L CA 1.715 56.490 54.840 -0.109 0.000 0.757 103 L CB -1.084 40.678 42.059 -0.495 0.000 0.899 103 L HN 0.486 nan 8.230 nan 0.000 0.434 104 L N -1.108 120.231 121.223 0.192 0.000 2.357 104 L HA -0.234 4.107 4.340 0.002 0.000 0.220 104 L C 2.610 179.554 176.870 0.123 0.000 1.123 104 L CA 1.488 56.455 54.840 0.213 0.000 0.782 104 L CB -0.948 41.215 42.059 0.173 0.000 0.910 104 L HN 0.337 nan 8.230 nan 0.000 0.442 105 R N 1.930 122.477 120.500 0.078 0.000 2.055 105 R HA -0.200 4.141 4.340 0.002 0.000 0.228 105 R C 2.108 178.436 176.300 0.047 0.000 1.143 105 R CA 1.999 58.128 56.100 0.049 0.000 0.945 105 R CB -0.420 29.895 30.300 0.025 0.000 0.841 105 R HN 0.312 nan 8.270 nan 0.000 0.429 106 K N 0.554 120.976 120.400 0.037 0.000 2.362 106 K HA 0.062 4.383 4.320 0.002 0.000 0.200 106 K C 1.566 178.210 176.600 0.073 0.000 1.046 106 K CA 1.238 57.547 56.287 0.036 0.000 0.952 106 K CB -0.165 32.339 32.500 0.006 0.000 0.753 106 K HN 0.333 nan 8.250 nan 0.000 0.466 107 A N 0.781 123.671 122.820 0.116 0.000 1.984 107 A HA -0.043 4.278 4.320 0.002 0.000 0.214 107 A C 1.910 179.562 177.584 0.114 0.000 1.173 107 A CA 0.903 53.038 52.037 0.163 0.000 0.673 107 A CB -0.435 18.741 19.000 0.293 0.000 0.830 107 A HN 0.518 nan 8.150 nan 0.000 0.453 108 E N 0.391 120.644 120.200 0.089 0.000 2.107 108 E HA -0.223 4.128 4.350 0.002 0.000 0.191 108 E C 1.645 178.275 176.600 0.051 0.000 0.982 108 E CA 1.626 58.064 56.400 0.063 0.000 0.809 108 E CB -0.292 29.439 29.700 0.053 0.000 0.756 108 E HN 0.465 nan 8.360 nan 0.000 0.459 109 E N 1.544 121.773 120.200 0.048 0.000 2.004 109 E HA -0.003 4.348 4.350 0.002 0.000 0.192 109 E C 1.838 178.464 176.600 0.044 0.000 0.987 109 E CA 0.996 57.419 56.400 0.038 0.000 0.822 109 E CB -0.390 29.328 29.700 0.031 0.000 0.779 109 E HN 0.318 nan 8.360 nan 0.000 0.458 110 L N -1.448 119.806 121.223 0.052 0.000 6.136 110 L HA -0.316 4.025 4.340 0.002 0.000 0.053 110 L C 0.239 177.137 176.870 0.046 0.000 2.071 110 L CA 1.323 56.199 54.840 0.059 0.000 1.739 110 L CB -1.146 40.961 42.059 0.080 0.000 2.668 110 L HN 0.438 nan 8.230 nan 0.000 0.983 111 L N 2.652 123.905 121.223 0.050 0.000 2.449 111 L HA 0.112 4.453 4.340 0.002 0.000 0.266 111 L C 0.015 176.903 176.870 0.031 0.000 1.321 111 L CA 0.622 55.486 54.840 0.039 0.000 1.194 111 L CB -1.591 40.495 42.059 0.046 0.000 1.384 111 L HN 0.436 nan 8.230 nan 0.000 0.438 112 D N 4.221 124.636 120.400 0.025 0.000 2.356 112 D HA 0.072 4.713 4.640 0.002 0.000 0.272 112 D C 0.473 176.781 176.300 0.013 0.000 1.337 112 D CA 0.878 54.890 54.000 0.019 0.000 0.970 112 D CB 0.081 40.891 40.800 0.016 0.000 1.092 112 D HN 0.647 nan 8.370 nan 0.000 0.516 113 Q N 1.664 121.471 119.800 0.010 0.000 2.364 113 Q HA -0.172 4.169 4.340 0.002 0.000 0.272 113 Q C -1.534 174.462 176.000 -0.007 0.000 0.814 113 Q CA -0.051 55.752 55.803 0.001 0.000 1.152 113 Q CB -1.515 27.222 28.738 -0.001 0.000 1.104 113 Q HN 0.579 nan 8.270 nan 0.000 0.732 114 N N -0.808 117.892 118.700 -0.001 0.000 2.354 114 N HA 0.433 5.174 4.740 0.002 0.000 0.287 114 N C 0.710 176.211 175.510 -0.014 0.000 1.016 114 N CA 0.105 53.148 53.050 -0.012 0.000 0.871 114 N CB 1.978 40.474 38.487 0.014 0.000 1.299 114 N HN 0.135 nan 8.380 nan 0.000 0.482 115 V N 0.324 120.194 119.914 -0.072 0.000 3.217 115 V HA 0.109 4.230 4.120 0.002 0.000 0.264 115 V C 0.209 176.324 176.094 0.034 0.000 1.135 115 V CA 0.958 63.218 62.300 -0.067 0.000 1.142 115 V CB -1.115 30.616 31.823 -0.154 0.000 0.754 115 V HN 0.650 nan 8.190 nan 0.000 0.484 116 H N 2.819 121.895 119.070 0.010 0.000 2.818 116 H HA 0.331 4.888 4.556 0.002 0.000 0.269 116 H C -1.623 173.712 175.328 0.011 0.000 1.277 116 H CA -1.769 54.284 56.048 0.009 0.000 1.290 116 H CB 1.395 31.163 29.762 0.010 0.000 1.479 116 H HN 0.313 nan 8.280 nan 0.000 0.507 117 P HA -0.093 nan 4.420 nan 0.000 0.240 117 P C 1.467 178.774 177.300 0.012 0.000 1.190 117 P CA 0.561 63.691 63.100 0.051 0.000 0.781 117 P CB 0.238 31.949 31.700 0.020 0.000 0.931 118 T N -1.841 112.707 114.554 -0.009 0.000 2.848 118 T HA -0.153 4.198 4.350 0.002 0.000 0.269 118 T C 1.839 176.517 174.700 -0.038 0.000 1.081 118 T CA 0.951 63.009 62.100 -0.070 0.000 1.125 118 T CB -1.110 67.644 68.868 -0.190 0.000 0.848 118 T HN 0.089 nan 8.240 nan 0.000 0.503 119 I N -0.039 120.535 120.570 0.008 0.000 2.400 119 I HA 0.008 4.179 4.170 0.002 0.000 0.248 119 I C 2.659 178.811 176.117 0.059 0.000 1.109 119 I CA 0.393 61.714 61.300 0.035 0.000 1.425 119 I CB -0.237 37.800 38.000 0.062 0.000 1.094 119 I HN 0.102 nan 8.210 nan 0.000 0.425 120 V N 0.363 120.319 119.914 0.070 0.000 2.490 120 V HA -0.220 3.901 4.120 0.002 0.000 0.250 120 V C 2.389 178.535 176.094 0.087 0.000 1.061 120 V CA 1.832 64.211 62.300 0.131 0.000 1.064 120 V CB 0.151 32.048 31.823 0.124 0.000 0.670 120 V HN 0.363 nan 8.190 nan 0.000 0.461 121 V N -0.403 119.491 119.914 -0.034 0.000 2.358 121 V HA -0.234 3.887 4.120 0.002 0.000 0.246 121 V C 2.485 178.578 176.094 -0.002 0.000 1.047 121 V CA 2.431 64.685 62.300 -0.078 0.000 1.035 121 V CB -0.519 31.248 31.823 -0.093 0.000 0.658 121 V HN 0.570 nan 8.190 nan 0.000 0.452 122 K N -0.235 120.173 120.400 0.012 0.000 2.209 122 K HA -0.099 4.222 4.320 0.002 0.000 0.204 122 K C 2.014 178.632 176.600 0.030 0.000 1.048 122 K CA 1.312 57.608 56.287 0.015 0.000 0.940 122 K CB -0.547 31.964 32.500 0.018 0.000 0.729 122 K HN 0.660 nan 8.250 nan 0.000 0.451 123 G N -0.126 108.720 108.800 0.077 0.000 2.404 123 G HA2 -0.206 3.755 3.960 0.002 0.000 0.213 123 G HA3 -0.206 3.755 3.960 0.002 0.000 0.213 123 G C 1.259 176.142 174.900 -0.027 0.000 1.189 123 G CA 0.397 45.530 45.100 0.054 0.000 0.796 123 G HN 0.261 nan 8.290 nan 0.000 0.532 124 Y N 0.261 120.410 120.300 -0.252 0.000 2.181 124 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 124 Y C 3.262 179.015 175.900 -0.245 0.000 1.146 124 Y CA 1.207 59.077 58.100 -0.383 0.000 1.164 124 Y CB 0.015 38.252 38.460 -0.373 0.000 0.982 124 Y HN 0.109 nan 8.280 nan 0.000 0.515 125 Q N 0.121 119.925 119.800 0.007 0.000 2.124 125 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 125 Q C 2.483 178.444 176.000 -0.065 0.000 0.977 125 Q CA 1.284 57.068 55.803 -0.032 0.000 0.850 125 Q CB -0.296 28.426 28.738 -0.026 0.000 0.901 125 Q HN 0.533 nan 8.270 nan 0.000 0.429 126 A N 0.478 123.250 122.820 -0.079 0.000 1.933 126 A HA -0.072 4.249 4.320 0.002 0.000 0.218 126 A C 2.239 179.730 177.584 -0.154 0.000 1.175 126 A CA 1.661 53.623 52.037 -0.125 0.000 0.628 126 A CB -0.540 18.383 19.000 -0.129 0.000 0.814 126 A HN 0.392 nan 8.150 nan 0.000 0.444 127 A N -0.332 122.395 122.820 -0.156 0.000 1.969 127 A HA 0.236 4.557 4.320 0.002 0.000 0.218 127 A C 2.389 179.911 177.584 -0.104 0.000 1.169 127 A CA 1.780 53.727 52.037 -0.149 0.000 0.635 127 A CB -0.716 18.143 19.000 -0.235 0.000 0.810 127 A HN 0.948 nan 8.150 nan 0.000 0.445 128 A N -0.723 122.040 122.820 -0.094 0.000 1.930 128 A HA -0.114 4.207 4.320 0.002 0.000 0.215 128 A C 2.061 179.611 177.584 -0.057 0.000 1.176 128 A CA 1.325 53.327 52.037 -0.059 0.000 0.632 128 A CB -0.425 18.547 19.000 -0.045 0.000 0.819 128 A HN 0.613 nan 8.150 nan 0.000 0.445 129 Q N -0.488 119.268 119.800 -0.073 0.000 2.224 129 Q HA -0.096 4.245 4.340 0.002 0.000 0.203 129 Q C 1.588 177.541 176.000 -0.078 0.000 0.970 129 Q CA 0.967 56.726 55.803 -0.072 0.000 0.865 129 Q CB -0.047 28.638 28.738 -0.087 0.000 0.922 129 Q HN 0.363 nan 8.270 nan 0.000 0.445 130 K N 0.329 120.672 120.400 -0.096 0.000 2.228 130 K HA 0.033 4.354 4.320 0.002 0.000 0.202 130 K C 1.892 178.465 176.600 -0.045 0.000 1.051 130 K CA 0.875 57.111 56.287 -0.084 0.000 0.960 130 K CB -0.152 32.287 32.500 -0.102 0.000 0.743 130 K HN 0.136 nan 8.250 nan 0.000 0.458 131 A N 2.210 125.006 122.820 -0.040 0.000 1.902 131 A HA -0.230 4.091 4.320 0.002 0.000 0.217 131 A C 2.194 179.769 177.584 -0.015 0.000 1.181 131 A CA 1.729 53.754 52.037 -0.020 0.000 0.623 131 A CB -0.488 18.502 19.000 -0.017 0.000 0.818 131 A HN 0.525 nan 8.150 nan 0.000 0.443 132 Q N -1.120 118.668 119.800 -0.021 0.000 2.224 132 Q HA -0.146 4.195 4.340 0.002 0.000 0.203 132 Q C 1.818 177.810 176.000 -0.013 0.000 0.970 132 Q CA 1.340 57.133 55.803 -0.016 0.000 0.865 132 Q CB -0.289 28.438 28.738 -0.019 0.000 0.922 132 Q HN 0.658 nan 8.270 nan 0.000 0.445 133 E N 1.915 122.104 120.200 -0.018 0.000 2.046 133 E HA -0.137 4.214 4.350 0.002 0.000 0.190 133 E C 2.102 178.701 176.600 -0.003 0.000 0.982 133 E CA 1.217 57.609 56.400 -0.013 0.000 0.800 133 E CB -0.011 29.676 29.700 -0.022 0.000 0.756 133 E HN 0.587 nan 8.360 nan 0.000 0.449 134 L N 0.280 121.502 121.223 -0.001 0.000 2.465 134 L HA 0.013 4.354 4.340 0.002 0.000 0.224 134 L C 2.355 179.231 176.870 0.010 0.000 1.145 134 L CA 0.847 55.693 54.840 0.010 0.000 0.834 134 L CB -1.392 40.675 42.059 0.014 0.000 0.944 134 L HN 0.112 nan 8.230 nan 0.000 0.451 135 L N 0.956 122.181 121.223 0.004 0.000 2.046 135 L HA -0.073 4.268 4.340 0.002 0.000 0.208 135 L C 1.371 178.245 176.870 0.006 0.000 1.077 135 L CA 1.149 55.992 54.840 0.004 0.000 0.747 135 L CB -0.021 42.039 42.059 0.001 0.000 0.896 135 L HN 0.262 nan 8.230 nan 0.000 0.432 136 K N 1.414 121.818 120.400 0.005 0.000 2.412 136 K HA 0.079 4.401 4.320 0.002 0.000 0.281 136 K C 0.037 176.644 176.600 0.011 0.000 1.027 136 K CA 0.169 56.460 56.287 0.006 0.000 0.989 136 K CB 0.212 32.715 32.500 0.005 0.000 0.935 136 K HN 0.227 nan 8.250 nan 0.000 0.475 137 T N 1.786 116.346 114.554 0.011 0.000 2.591 137 T HA -0.076 4.275 4.350 0.002 0.000 0.245 137 T C 1.032 175.744 174.700 0.020 0.000 1.031 137 T CA -0.030 62.079 62.100 0.015 0.000 1.187 137 T CB 0.050 68.925 68.868 0.012 0.000 1.014 137 T HN 0.400 nan 8.240 nan 0.000 0.488 138 I N 1.061 121.649 120.570 0.030 0.000 4.323 138 I HA 0.203 4.374 4.170 0.002 0.000 0.328 138 I C 2.353 178.507 176.117 0.062 0.000 1.310 138 I CA 0.155 61.482 61.300 0.045 0.000 1.186 138 I CB -1.429 36.606 38.000 0.058 0.000 1.130 138 I HN 0.754 nan 8.210 nan 0.000 0.411 139 A N 0.330 123.183 122.820 0.054 0.000 1.858 139 A HA -0.223 4.098 4.320 0.002 0.000 0.216 139 A C 2.235 179.845 177.584 0.043 0.000 1.190 139 A CA 2.110 54.184 52.037 0.062 0.000 0.617 139 A CB -0.783 18.243 19.000 0.043 0.000 0.827 139 A HN 0.583 nan 8.150 nan 0.000 0.443 140 C N -2.431 116.883 119.300 0.023 0.000 5.885 140 C HA -0.373 4.088 4.460 0.002 0.000 0.328 140 C C 2.293 177.289 174.990 0.010 0.000 2.431 140 C CA 2.831 61.854 59.018 0.009 0.000 2.195 140 C CB -2.015 25.721 27.740 -0.006 0.000 3.234 140 C HN 0.928 nan 8.230 nan 0.000 0.262 141 E N 1.341 121.552 120.200 0.017 0.000 2.005 141 E HA -0.146 4.205 4.350 0.002 0.000 0.198 141 E C 1.711 178.320 176.600 0.014 0.000 1.010 141 E CA 3.324 59.733 56.400 0.017 0.000 0.825 141 E CB -0.828 28.887 29.700 0.026 0.000 0.769 141 E HN 0.690 nan 8.360 nan 0.000 0.456 142 V N -0.023 119.901 119.914 0.017 0.000 2.535 142 V HA 0.131 4.252 4.120 0.002 0.000 0.246 142 V C 1.863 177.964 176.094 0.011 0.000 1.045 142 V CA 1.137 63.445 62.300 0.013 0.000 1.058 142 V CB -1.247 30.584 31.823 0.014 0.000 0.689 142 V HN 0.707 nan 8.190 nan 0.000 0.461 143 G N 0.496 109.304 108.800 0.013 0.000 2.574 143 G HA2 -0.263 3.698 3.960 0.002 0.000 0.301 143 G HA3 -0.263 3.698 3.960 0.002 0.000 0.301 143 G C 0.891 175.797 174.900 0.010 0.000 1.166 143 G CA 0.733 45.840 45.100 0.011 0.000 0.971 143 G HN 1.241 nan 8.290 nan 0.000 0.542 144 A N -0.434 122.390 122.820 0.008 0.000 2.242 144 A HA 0.540 4.861 4.320 0.002 0.000 0.205 144 A C 1.154 178.741 177.584 0.005 0.000 1.353 144 A CA 1.237 53.277 52.037 0.006 0.000 1.005 144 A CB 0.040 19.043 19.000 0.005 0.000 1.127 144 A HN 1.433 nan 8.150 nan 0.000 0.498 145 Q N 1.018 120.821 119.800 0.005 0.000 2.263 145 Q HA 0.471 4.812 4.340 0.002 0.000 0.270 145 Q C -1.093 174.909 176.000 0.004 0.000 1.104 145 Q CA 0.214 56.020 55.803 0.004 0.000 0.909 145 Q CB 0.371 29.111 28.738 0.003 0.000 1.214 145 Q HN 0.217 nan 8.270 nan 0.000 0.400 146 D N 1.783 122.185 120.400 0.003 0.000 2.926 146 D HA 0.057 4.698 4.640 0.002 0.000 0.272 146 D C -1.221 175.079 176.300 0.001 0.000 1.172 146 D CA -0.683 53.319 54.000 0.002 0.000 0.731 146 D CB 1.173 41.975 40.800 0.003 0.000 1.282 146 D HN 0.450 nan 8.370 nan 0.000 0.430 147 K N 1.322 121.723 120.400 0.000 0.000 2.448 147 K HA 0.079 4.400 4.320 0.002 0.000 0.278 147 K C 0.908 177.508 176.600 -0.000 0.000 1.009 147 K CA -0.133 56.153 56.287 -0.000 0.000 0.995 147 K CB 0.898 33.397 32.500 -0.001 0.000 0.917 147 K HN 0.557 nan 8.250 nan 0.000 0.481 148 E N 1.970 122.170 120.200 -0.000 0.000 2.204 148 E HA -0.160 4.191 4.350 0.002 0.000 0.194 148 E C 1.600 178.199 176.600 -0.001 0.000 0.989 148 E CA 0.664 57.064 56.400 -0.000 0.000 0.824 148 E CB 0.119 29.819 29.700 -0.000 0.000 0.756 148 E HN 0.639 nan 8.360 nan 0.000 0.477 149 I N 0.162 120.730 120.570 -0.002 0.000 2.454 149 I HA -0.240 3.931 4.170 0.002 0.000 0.254 149 I C 2.268 178.383 176.117 -0.003 0.000 1.156 149 I CA 0.822 62.120 61.300 -0.003 0.000 1.433 149 I CB -1.345 36.652 38.000 -0.004 0.000 1.082 149 I HN 0.227 nan 8.210 nan 0.000 0.432 150 L N 2.575 123.797 121.223 -0.003 0.000 1.994 150 L HA -0.185 4.156 4.340 0.002 0.000 0.208 150 L C 2.787 179.656 176.870 -0.002 0.000 1.071 150 L CA 3.078 57.917 54.840 -0.002 0.000 0.745 150 L CB -1.433 40.626 42.059 -0.001 0.000 0.892 150 L HN 0.524 nan 8.230 nan 0.000 0.431 151 T N -3.035 111.519 114.554 -0.001 0.000 2.881 151 T HA -0.205 4.146 4.350 0.002 0.000 0.270 151 T C 1.837 176.537 174.700 -0.001 0.000 1.068 151 T CA 1.339 63.439 62.100 -0.000 0.000 1.131 151 T CB -0.258 68.610 68.868 0.001 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.479 152 K N 0.908 121.307 120.400 -0.002 0.000 2.062 152 K HA 0.117 4.438 4.320 0.002 0.000 0.205 152 K C 2.326 178.924 176.600 -0.004 0.000 1.051 152 K CA 1.412 57.697 56.287 -0.003 0.000 0.941 152 K CB -0.470 32.028 32.500 -0.004 0.000 0.719 152 K HN 0.542 nan 8.250 nan 0.000 0.440 153 I N -0.303 120.265 120.570 -0.005 0.000 2.394 153 I HA -0.134 4.037 4.170 0.002 0.000 0.251 153 I C 2.170 178.284 176.117 -0.005 0.000 1.136 153 I CA 1.387 62.684 61.300 -0.006 0.000 1.425 153 I CB -0.410 37.586 38.000 -0.007 0.000 1.079 153 I HN -0.008 nan 8.210 nan 0.000 0.425 154 A N 0.915 123.733 122.820 -0.003 0.000 1.883 154 A HA -0.205 4.116 4.320 0.002 0.000 0.217 154 A C 2.385 179.968 177.584 -0.002 0.000 1.186 154 A CA 2.331 54.367 52.037 -0.002 0.000 0.624 154 A CB -0.860 18.140 19.000 -0.000 0.000 0.822 154 A HN 0.562 nan 8.150 nan 0.000 0.444 155 M N 0.679 120.278 119.600 -0.002 0.000 2.296 155 M HA -0.100 4.381 4.480 0.002 0.000 0.265 155 M C 2.204 178.502 176.300 -0.003 0.000 1.064 155 M CA 2.229 57.528 55.300 -0.002 0.000 1.109 155 M CB -1.259 31.340 32.600 -0.002 0.000 1.396 155 M HN 0.683 nan 8.290 nan 0.000 0.430 156 T N -3.114 111.437 114.554 -0.004 0.000 3.055 156 T HA 0.023 4.374 4.350 0.002 0.000 0.265 156 T C 1.872 176.569 174.700 -0.005 0.000 1.111 156 T CA 1.355 63.452 62.100 -0.005 0.000 1.118 156 T CB -0.245 68.619 68.868 -0.007 0.000 0.909 156 T HN 0.267 nan 8.240 nan 0.000 0.501 157 S N 1.641 117.338 115.700 -0.004 0.000 2.387 157 S HA 0.117 4.588 4.470 0.002 0.000 0.226 157 S C 1.975 176.573 174.600 -0.003 0.000 1.026 157 S CA 1.166 59.364 58.200 -0.004 0.000 0.972 157 S CB -0.401 62.797 63.200 -0.004 0.000 0.814 157 S HN 0.801 nan 8.310 nan 0.000 0.477 158 I N -0.801 119.768 120.570 -0.001 0.000 2.339 158 I HA -0.030 4.141 4.170 0.002 0.000 0.245 158 I C 1.590 177.707 176.117 -0.001 0.000 1.096 158 I CA 1.105 62.405 61.300 -0.000 0.000 1.408 158 I CB -1.315 36.685 38.000 0.001 0.000 1.092 158 I HN 0.141 nan 8.210 nan 0.000 0.423 159 T N 1.006 115.559 114.554 -0.002 0.000 13.199 159 T HA -0.332 4.019 4.350 0.002 0.000 0.419 159 T C 1.077 175.776 174.700 -0.001 0.000 1.441 159 T CA 2.265 64.364 62.100 -0.002 0.000 2.362 159 T CB -1.882 66.984 68.868 -0.003 0.000 2.811 159 T HN 0.884 nan 8.240 nan 0.000 0.634 160 G N -0.046 108.754 108.800 -0.000 0.000 5.364 160 G HA2 0.509 4.470 3.960 0.002 0.000 0.220 160 G HA3 0.509 4.470 3.960 0.002 0.000 0.220 160 G C 0.271 175.172 174.900 0.002 0.000 0.838 160 G CA 0.971 46.071 45.100 0.001 0.000 0.727 160 G HN 0.629 nan 8.290 nan 0.000 0.303 161 K N -0.691 119.710 120.400 0.002 0.000 9.558 161 K HA -0.270 4.051 4.320 0.002 0.000 0.506 161 K C 1.913 178.515 176.600 0.003 0.000 0.377 161 K CA 2.347 58.635 56.287 0.003 0.000 1.944 161 K CB -1.498 31.004 32.500 0.004 0.000 0.745 161 K HN 0.706 nan 8.250 nan 0.000 1.070 162 G N 0.061 108.863 108.800 0.004 0.000 3.194 162 G HA2 0.251 4.212 3.960 0.002 0.000 0.208 162 G HA3 0.251 4.212 3.960 0.002 0.000 0.208 162 G C 0.173 175.075 174.900 0.003 0.000 1.240 162 G CA 0.492 45.595 45.100 0.005 0.000 1.044 162 G HN 0.652 nan 8.290 nan 0.000 0.495 163 A N 0.417 123.238 122.820 0.001 0.000 2.488 163 A HA 0.446 4.767 4.320 0.002 0.000 0.249 163 A C 1.447 179.030 177.584 -0.000 0.000 1.083 163 A CA 0.363 52.400 52.037 -0.000 0.000 0.768 163 A CB 0.477 19.475 19.000 -0.002 0.000 1.017 163 A HN 0.544 nan 8.150 nan 0.000 0.496 164 E N 2.680 122.879 120.200 -0.001 0.000 2.051 164 E HA -0.171 4.180 4.350 0.002 0.000 0.192 164 E C 0.840 177.438 176.600 -0.003 0.000 0.991 164 E CA 1.722 58.122 56.400 -0.001 0.000 0.799 164 E CB -0.056 29.644 29.700 -0.001 0.000 0.748 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 K N 0.722 121.119 120.400 -0.005 0.000 2.244 165 K HA 0.403 4.724 4.320 0.002 0.000 0.263 165 K C -0.322 176.274 176.600 -0.007 0.000 1.103 165 K CA -0.030 56.253 56.287 -0.007 0.000 0.966 165 K CB 0.545 33.040 32.500 -0.008 0.000 1.429 165 K HN 0.242 nan 8.250 nan 0.000 0.434 166 A N 4.443 127.258 122.820 -0.007 0.000 2.088 166 A HA -0.075 4.246 4.320 0.002 0.000 0.218 166 A C 0.614 178.191 177.584 -0.011 0.000 1.420 166 A CA 0.950 52.982 52.037 -0.008 0.000 1.371 166 A CB -0.449 18.546 19.000 -0.008 0.000 0.788 166 A HN 0.912 nan 8.150 nan 0.000 0.575 167 K N -1.230 119.164 120.400 -0.010 0.000 1.839 167 K HA 0.067 4.388 4.320 0.002 0.000 0.311 167 K C -0.080 176.513 176.600 -0.011 0.000 1.042 167 K CA 0.245 56.524 56.287 -0.012 0.000 0.518 167 K CB -0.102 32.389 32.500 -0.015 0.000 3.438 167 K HN 0.251 nan 8.250 nan 0.000 1.216 168 E N 2.130 122.322 120.200 -0.012 0.000 2.379 168 E HA 0.031 4.382 4.350 0.002 0.000 0.209 168 E C 0.667 177.260 176.600 -0.012 0.000 1.284 168 E CA 0.078 56.471 56.400 -0.012 0.000 1.333 168 E CB 0.436 30.129 29.700 -0.012 0.000 1.307 168 E HN 0.147 nan 8.360 nan 0.000 0.441 169 K N 1.511 121.904 120.400 -0.011 0.000 2.442 169 K HA -0.074 4.247 4.320 0.002 0.000 0.198 169 K C 1.726 178.319 176.600 -0.012 0.000 1.042 169 K CA 0.399 56.679 56.287 -0.012 0.000 0.958 169 K CB -0.484 32.009 32.500 -0.011 0.000 0.766 169 K HN 0.613 nan 8.250 nan 0.000 0.474 170 L N -0.300 120.916 121.223 -0.011 0.000 2.293 170 L HA -0.344 3.997 4.340 0.002 0.000 0.250 170 L C 1.880 178.743 176.870 -0.010 0.000 1.091 170 L CA 2.529 57.363 54.840 -0.010 0.000 0.838 170 L CB -1.440 40.614 42.059 -0.010 0.000 0.949 170 L HN 0.043 nan 8.230 nan 0.000 0.427 171 A N -0.782 122.031 122.820 -0.011 0.000 2.186 171 A HA -0.155 4.166 4.320 0.002 0.000 0.219 171 A C 1.998 179.574 177.584 -0.013 0.000 1.159 171 A CA 1.659 53.690 52.037 -0.011 0.000 0.680 171 A CB -0.679 18.314 19.000 -0.011 0.000 0.787 171 A HN 0.805 nan 8.150 nan 0.000 0.467 172 E N 0.200 120.391 120.200 -0.015 0.000 2.001 172 E HA -0.146 4.205 4.350 0.002 0.000 0.195 172 E C 1.959 178.548 176.600 -0.017 0.000 1.002 172 E CA 1.149 57.539 56.400 -0.018 0.000 0.819 172 E CB -0.418 29.271 29.700 -0.019 0.000 0.769 172 E HN 0.543 nan 8.360 nan 0.000 0.454 173 I N 1.309 121.870 120.570 -0.015 0.000 2.567 173 I HA -0.203 3.968 4.170 0.002 0.000 0.257 173 I C 2.371 178.481 176.117 -0.011 0.000 1.184 173 I CA 0.708 62.000 61.300 -0.013 0.000 1.451 173 I CB -0.789 37.204 38.000 -0.012 0.000 1.089 173 I HN 0.120 nan 8.210 nan 0.000 0.441 174 I N 0.486 121.049 120.570 -0.011 0.000 2.333 174 I HA -0.143 4.028 4.170 0.002 0.000 0.246 174 I C 2.544 178.655 176.117 -0.009 0.000 1.106 174 I CA 0.990 62.285 61.300 -0.009 0.000 1.411 174 I CB -0.350 37.646 38.000 -0.008 0.000 1.082 174 I HN -0.018 nan 8.210 nan 0.000 0.420 175 V N 1.041 120.948 119.914 -0.011 0.000 2.332 175 V HA -0.265 3.856 4.120 0.002 0.000 0.248 175 V C 2.350 178.438 176.094 -0.011 0.000 1.055 175 V CA 1.659 63.952 62.300 -0.011 0.000 1.038 175 V CB -0.720 31.094 31.823 -0.014 0.000 0.651 175 V HN 0.314 nan 8.190 nan 0.000 0.450 176 E N 0.389 120.581 120.200 -0.012 0.000 2.204 176 E HA -0.099 4.252 4.350 0.002 0.000 0.195 176 E C 2.149 178.745 176.600 -0.007 0.000 0.990 176 E CA 1.313 57.706 56.400 -0.011 0.000 0.821 176 E CB -0.520 29.172 29.700 -0.013 0.000 0.750 176 E HN 0.620 nan 8.360 nan 0.000 0.477 177 A N 0.023 122.839 122.820 -0.007 0.000 1.975 177 A HA -0.027 4.294 4.320 0.002 0.000 0.215 177 A C 2.290 179.872 177.584 -0.003 0.000 1.170 177 A CA 0.651 52.686 52.037 -0.004 0.000 0.656 177 A CB -0.210 18.787 19.000 -0.005 0.000 0.821 177 A HN 0.144 nan 8.150 nan 0.000 0.449 178 V N -0.352 119.560 119.914 -0.004 0.000 2.626 178 V HA -0.166 3.955 4.120 0.002 0.000 0.252 178 V C 2.682 178.775 176.094 -0.001 0.000 1.067 178 V CA 2.165 64.464 62.300 -0.003 0.000 1.081 178 V CB -0.509 31.312 31.823 -0.004 0.000 0.686 178 V HN 0.610 nan 8.190 nan 0.000 0.468 179 S N -0.115 115.583 115.700 -0.002 0.000 2.362 179 S HA -0.040 4.431 4.470 0.002 0.000 0.221 179 S C 2.216 176.817 174.600 0.003 0.000 1.032 179 S CA 1.187 59.388 58.200 0.001 0.000 0.973 179 S CB -0.270 62.928 63.200 -0.002 0.000 0.849 179 S HN 0.577 nan 8.310 nan 0.000 0.465 180 A N 0.884 123.704 122.820 0.001 0.000 1.986 180 A HA -0.076 4.245 4.320 0.002 0.000 0.220 180 A C 2.323 179.908 177.584 0.002 0.000 1.171 180 A CA 1.798 53.836 52.037 0.002 0.000 0.640 180 A CB -1.167 17.833 19.000 0.000 0.000 0.811 180 A HN 0.562 nan 8.150 nan 0.000 0.451 181 V N -0.796 119.119 119.914 0.001 0.000 2.759 181 V HA -0.122 3.999 4.120 0.002 0.000 0.256 181 V C 2.231 178.327 176.094 0.003 0.000 1.080 181 V CA 2.055 64.356 62.300 0.002 0.000 1.101 181 V CB -0.056 31.768 31.823 0.001 0.000 0.698 181 V HN 0.334 nan 8.190 nan 0.000 0.477 182 V N 0.353 120.269 119.914 0.004 0.000 2.515 182 V HA -0.178 3.943 4.120 0.002 0.000 0.250 182 V C 2.230 178.327 176.094 0.006 0.000 1.058 182 V CA 2.644 64.947 62.300 0.006 0.000 1.064 182 V CB -0.219 31.609 31.823 0.008 0.000 0.675 182 V HN 0.809 nan 8.190 nan 0.000 0.461 183 D N 0.275 120.678 120.400 0.006 0.000 2.077 183 D HA -0.172 4.469 4.640 0.002 0.000 0.196 183 D C 1.184 177.486 176.300 0.003 0.000 0.986 183 D CA 1.445 55.449 54.000 0.006 0.000 0.829 183 D CB -0.276 40.527 40.800 0.006 0.000 0.983 183 D HN 0.557 nan 8.370 nan 0.000 0.453 184 D N -0.422 119.979 120.400 0.002 0.000 2.810 184 D HA -0.226 4.415 4.640 0.002 0.000 0.224 184 D C 0.200 176.500 176.300 0.001 0.000 1.222 184 D CA 0.694 54.695 54.000 0.001 0.000 0.698 184 D CB -0.883 39.917 40.800 0.001 0.000 0.961 184 D HN 0.384 nan 8.370 nan 0.000 0.403 185 E N 0.054 120.254 120.200 0.000 0.000 2.460 185 E HA 0.327 4.678 4.350 0.002 0.000 0.200 185 E C 1.829 178.428 176.600 -0.001 0.000 1.011 185 E CA 0.935 57.334 56.400 -0.000 0.000 0.912 185 E CB 0.033 29.733 29.700 -0.001 0.000 0.953 185 E HN 0.557 nan 8.360 nan 0.000 0.494 186 G N 0.927 109.727 108.800 -0.000 0.000 2.213 186 G HA2 -0.370 3.591 3.960 0.002 0.000 0.236 186 G HA3 -0.370 3.591 3.960 0.002 0.000 0.236 186 G C 0.967 175.867 174.900 -0.001 0.000 0.991 186 G CA 0.722 45.822 45.100 -0.000 0.000 0.629 186 G HN 0.424 nan 8.290 nan 0.000 0.517 187 K N -2.025 118.375 120.400 -0.001 0.000 2.824 187 K HA 0.383 4.704 4.320 0.002 0.000 0.178 187 K C 1.684 178.283 176.600 -0.001 0.000 1.749 187 K CA 0.560 56.847 56.287 -0.001 0.000 1.342 187 K CB -0.213 32.286 32.500 -0.001 0.000 1.902 187 K HN 0.284 nan 8.250 nan 0.000 0.618 188 V N 4.279 124.192 119.914 -0.001 0.000 2.720 188 V HA -0.240 3.881 4.120 0.002 0.000 0.256 188 V C 2.096 178.190 176.094 0.000 0.000 1.082 188 V CA 2.320 64.620 62.300 -0.001 0.000 1.101 188 V CB -0.819 31.003 31.823 -0.001 0.000 0.693 188 V HN 0.523 nan 8.190 nan 0.000 0.479 189 D N 1.960 122.360 120.400 0.001 0.000 2.149 189 D HA -0.244 4.397 4.640 0.002 0.000 0.201 189 D C 1.859 178.159 176.300 0.000 0.000 0.972 189 D CA 1.447 55.448 54.000 0.001 0.000 0.835 189 D CB -0.270 40.530 40.800 0.001 0.000 0.966 189 D HN 0.624 nan 8.370 nan 0.000 0.476 190 K N 0.251 120.650 120.400 -0.000 0.000 2.432 190 K HA -0.028 4.293 4.320 0.002 0.000 0.196 190 K C 0.862 177.462 176.600 -0.001 0.000 1.038 190 K CA 0.667 56.954 56.287 -0.001 0.000 0.986 190 K CB 0.224 32.724 32.500 -0.001 0.000 0.782 190 K HN -0.117 nan 8.250 nan 0.000 0.485 191 D N 1.765 122.165 120.400 -0.001 0.000 2.194 191 D HA -0.062 4.579 4.640 0.002 0.000 0.204 191 D C 1.964 178.264 176.300 0.000 0.000 0.964 191 D CA 0.869 54.868 54.000 -0.001 0.000 0.846 191 D CB -0.001 40.798 40.800 -0.001 0.000 0.962 191 D HN 0.319 nan 8.370 nan 0.000 0.490 192 L N -0.119 121.105 121.223 0.001 0.000 2.044 192 L HA 0.033 4.374 4.340 0.002 0.000 0.205 192 L C 2.294 179.165 176.870 0.002 0.000 1.075 192 L CA 1.169 56.011 54.840 0.003 0.000 0.747 192 L CB -1.415 40.647 42.059 0.005 0.000 0.903 192 L HN -0.014 nan 8.230 nan 0.000 0.435 193 I N -1.218 119.352 120.570 0.000 0.000 2.567 193 I HA -0.116 4.055 4.170 0.002 0.000 0.257 193 I C 1.543 177.659 176.117 -0.002 0.000 1.184 193 I CA 0.452 61.751 61.300 -0.002 0.000 1.451 193 I CB -0.890 37.108 38.000 -0.003 0.000 1.089 193 I HN 0.302 nan 8.210 nan 0.000 0.441 194 K N 2.537 122.937 120.400 -0.001 0.000 2.561 194 K HA -0.052 4.269 4.320 0.002 0.000 0.280 194 K C 0.355 176.955 176.600 0.001 0.000 0.975 194 K CA 0.686 56.973 56.287 -0.001 0.000 1.024 194 K CB 1.176 33.676 32.500 -0.000 0.000 0.883 194 K HN 0.368 nan 8.250 nan 0.000 0.496 195 I N -0.756 119.814 120.570 -0.001 0.000 1.736 195 I HA -0.217 3.954 4.170 0.002 0.000 0.272 195 I C -0.031 176.084 176.117 -0.002 0.000 2.085 195 I CA 0.519 61.820 61.300 0.001 0.000 2.053 195 I CB -1.556 36.448 38.000 0.007 0.000 2.324 195 I HN 0.779 nan 8.210 nan 0.000 0.548 196 E N 0.482 120.681 120.200 -0.001 0.000 2.437 196 E HA 0.705 5.056 4.350 0.002 0.000 0.253 196 E C -0.798 175.797 176.600 -0.008 0.000 0.905 196 E CA -0.380 56.018 56.400 -0.004 0.000 0.871 196 E CB 2.569 32.269 29.700 0.001 0.000 1.649 196 E HN 0.250 nan 8.360 nan 0.000 0.422 197 K N -0.017 120.378 120.400 -0.009 0.000 2.078 197 K HA 0.218 4.539 4.320 0.002 0.000 0.250 197 K C -0.773 175.823 176.600 -0.008 0.000 0.774 197 K CA 0.296 56.576 56.287 -0.011 0.000 0.630 197 K CB 0.239 32.730 32.500 -0.014 0.000 1.548 197 K HN 0.496 nan 8.250 nan 0.000 0.424 198 K N -0.400 119.996 120.400 -0.007 0.000 2.076 198 K HA -0.300 4.021 4.320 0.002 0.000 0.110 198 K C -0.448 176.153 176.600 0.003 0.000 1.313 198 K CA 1.768 58.054 56.287 -0.002 0.000 0.536 198 K CB -2.228 30.272 32.500 0.001 0.000 0.519 198 K HN 0.823 nan 8.250 nan 0.000 0.982 199 S N 0.036 115.741 115.700 0.009 0.000 3.682 199 S HA -0.049 4.422 4.470 0.002 0.000 0.354 199 S C 0.036 174.646 174.600 0.016 0.000 1.034 199 S CA 0.918 59.128 58.200 0.016 0.000 1.084 199 S CB -1.654 61.558 63.200 0.020 0.000 0.903 199 S HN 1.107 nan 8.310 nan 0.000 0.470 200 G N -0.683 108.124 108.800 0.012 0.000 2.704 200 G HA2 0.738 4.699 3.960 0.002 0.000 0.293 200 G HA3 0.738 4.699 3.960 0.002 0.000 0.293 200 G C -0.655 174.252 174.900 0.011 0.000 1.421 200 G CA -0.044 45.062 45.100 0.010 0.000 0.870 200 G HN 0.876 nan 8.290 nan 0.000 0.492 201 A N 0.875 123.701 122.820 0.011 0.000 2.450 201 A HA 0.710 5.031 4.320 0.002 0.000 0.255 201 A C 1.191 178.780 177.584 0.007 0.000 1.096 201 A CA 1.085 53.129 52.037 0.010 0.000 0.778 201 A CB -0.503 18.504 19.000 0.011 0.000 1.031 201 A HN 2.236 nan 8.150 nan 0.000 0.494 202 S N -0.058 115.647 115.700 0.008 0.000 3.486 202 S HA -0.202 4.269 4.470 0.002 0.000 0.632 202 S C 0.178 174.782 174.600 0.005 0.000 2.553 202 S CA 1.230 59.434 58.200 0.006 0.000 2.974 202 S CB -1.338 61.864 63.200 0.004 0.000 0.320 202 S HN 1.158 nan 8.310 nan 0.000 1.613 203 I N 1.075 121.647 120.570 0.003 0.000 3.850 203 I HA 0.665 4.836 4.170 0.002 0.000 0.272 203 I C -0.189 175.926 176.117 -0.003 0.000 1.109 203 I CA -0.107 61.194 61.300 0.001 0.000 1.282 203 I CB 0.994 38.997 38.000 0.004 0.000 1.337 203 I HN 0.852 nan 8.210 nan 0.000 0.438 204 D N -0.344 120.053 120.400 -0.004 0.000 4.056 204 D HA -0.130 4.511 4.640 0.002 0.000 0.240 204 D C -1.515 174.779 176.300 -0.010 0.000 1.630 204 D CA -0.205 53.791 54.000 -0.007 0.000 1.143 204 D CB -0.646 40.149 40.800 -0.007 0.000 0.763 204 D HN 0.468 nan 8.370 nan 0.000 0.934 205 D N 0.747 121.139 120.400 -0.013 0.000 2.317 205 D HA 0.526 5.167 4.640 0.002 0.000 0.234 205 D C -0.543 175.744 176.300 -0.022 0.000 1.112 205 D CA 0.383 54.373 54.000 -0.016 0.000 0.840 205 D CB 0.470 41.261 40.800 -0.015 0.000 1.078 205 D HN 0.435 nan 8.370 nan 0.000 0.486 206 T N 0.592 115.131 114.554 -0.026 0.000 2.885 206 T HA 0.633 4.984 4.350 0.002 0.000 0.322 206 T C -0.703 173.974 174.700 -0.037 0.000 1.387 206 T CA -0.959 61.120 62.100 -0.036 0.000 1.041 206 T CB 2.993 71.837 68.868 -0.041 0.000 1.287 206 T HN 0.303 nan 8.240 nan 0.000 0.491 207 E N 0.651 120.823 120.200 -0.047 0.000 2.421 207 E HA 0.359 4.710 4.350 0.002 0.000 0.278 207 E C 0.064 176.632 176.600 -0.054 0.000 1.141 207 E CA -0.013 56.360 56.400 -0.044 0.000 0.880 207 E CB 1.848 31.528 29.700 -0.032 0.000 1.381 207 E HN 1.545 nan 8.360 nan 0.000 0.436 208 L N 1.198 122.394 121.223 -0.046 0.000 2.351 208 L HA -0.233 4.108 4.340 0.002 0.000 0.457 208 L C 0.619 177.458 176.870 -0.053 0.000 1.140 208 L CA 1.630 56.442 54.840 -0.046 0.000 3.307 208 L CB -1.207 40.825 42.059 -0.046 0.000 0.873 208 L HN 0.728 nan 8.230 nan 0.000 0.811 209 I N 1.202 121.724 120.570 -0.080 0.000 6.267 209 I HA -0.382 3.789 4.170 0.002 0.000 0.126 209 I C 1.612 177.697 176.117 -0.053 0.000 1.812 209 I CA 2.159 63.406 61.300 -0.089 0.000 2.110 209 I CB -1.182 36.786 38.000 -0.054 0.000 3.441 209 I HN 0.992 nan 8.210 nan 0.000 0.191 210 K N 1.616 121.981 120.400 -0.058 0.000 2.274 210 K HA -0.293 4.028 4.320 0.002 0.000 0.197 210 K C 1.366 177.943 176.600 -0.038 0.000 0.690 210 K CA 3.239 59.499 56.287 -0.045 0.000 1.049 210 K CB -1.699 30.774 32.500 -0.046 0.000 0.632 210 K HN 0.559 nan 8.250 nan 0.000 0.835 211 G N -1.367 107.410 108.800 -0.038 0.000 2.762 211 G HA2 0.312 4.273 3.960 0.002 0.000 0.209 211 G HA3 0.312 4.273 3.960 0.002 0.000 0.209 211 G C -0.459 174.428 174.900 -0.022 0.000 1.134 211 G CA 0.561 45.625 45.100 -0.061 0.000 0.781 211 G HN 0.714 nan 8.290 nan 0.000 0.528 212 V N 1.186 121.116 119.914 0.026 0.000 2.809 212 V HA 0.384 4.505 4.120 0.002 0.000 0.290 212 V C -0.175 175.987 176.094 0.113 0.000 1.305 212 V CA -0.818 61.516 62.300 0.058 0.000 0.939 212 V CB 1.554 33.411 31.823 0.056 0.000 1.081 212 V HN 0.092 nan 8.190 nan 0.000 0.439 213 L N 6.424 127.703 121.223 0.093 0.000 2.433 213 L HA 0.227 4.568 4.340 0.002 0.000 0.200 213 L C 1.761 178.689 176.870 0.096 0.000 1.059 213 L CA 2.208 57.122 54.840 0.123 0.000 0.835 213 L CB 0.206 42.314 42.059 0.082 0.000 1.076 213 L HN 0.679 nan 8.230 nan 0.000 0.481 214 V N 0.852 120.799 119.914 0.054 0.000 1.596 214 V HA -0.410 3.711 4.120 0.002 0.000 0.018 214 V C -0.055 176.056 176.094 0.028 0.000 0.590 214 V CA 2.392 64.706 62.300 0.023 0.000 1.578 214 V CB -1.370 30.446 31.823 -0.013 0.000 1.774 214 V HN 0.654 nan 8.190 nan 0.000 0.733 215 D N -2.166 118.275 120.400 0.068 0.000 2.547 215 D HA 0.668 5.309 4.640 0.002 0.000 0.231 215 D C -0.468 175.881 176.300 0.082 0.000 1.099 215 D CA -0.623 53.429 54.000 0.086 0.000 0.901 215 D CB 1.570 42.463 40.800 0.155 0.000 1.478 215 D HN 0.180 nan 8.370 nan 0.000 0.471 216 K N 1.802 122.245 120.400 0.072 0.000 2.604 216 K HA 0.598 4.919 4.320 0.002 0.000 0.247 216 K C -1.510 175.123 176.600 0.055 0.000 0.956 216 K CA -0.328 55.995 56.287 0.060 0.000 0.896 216 K CB 0.739 33.267 32.500 0.046 0.000 1.131 216 K HN 0.302 nan 8.250 nan 0.000 0.440 217 E N 2.522 122.752 120.200 0.050 0.000 2.565 217 E HA 0.030 4.381 4.350 0.002 0.000 0.289 217 E C -0.542 176.073 176.600 0.025 0.000 1.182 217 E CA -0.235 56.187 56.400 0.037 0.000 0.932 217 E CB 0.513 30.237 29.700 0.039 0.000 1.145 217 E HN 0.712 nan 8.360 nan 0.000 0.440 218 R N 0.437 120.946 120.500 0.015 0.000 2.323 218 R HA 0.255 4.596 4.340 0.002 0.000 0.198 218 R C 0.368 176.660 176.300 -0.013 0.000 0.988 218 R CA 0.220 56.322 56.100 0.003 0.000 1.041 218 R CB -0.304 29.999 30.300 0.005 0.000 0.926 218 R HN 0.179 nan 8.270 nan 0.000 0.476 219 V N 0.932 120.841 119.914 -0.009 0.000 3.532 219 V HA -0.267 3.854 4.120 0.002 0.000 0.505 219 V C 0.387 176.467 176.094 -0.024 0.000 0.682 219 V CA 0.727 63.012 62.300 -0.026 0.000 2.056 219 V CB -0.927 30.857 31.823 -0.065 0.000 2.484 219 V HN 0.660 nan 8.190 nan 0.000 0.509 220 S N 2.960 118.649 115.700 -0.018 0.000 2.536 220 S HA 0.301 4.772 4.470 0.002 0.000 0.290 220 S C 0.842 175.433 174.600 -0.015 0.000 1.302 220 S CA 0.254 58.447 58.200 -0.011 0.000 1.037 220 S CB 0.527 63.723 63.200 -0.007 0.000 0.804 220 S HN 2.293 nan 8.310 nan 0.000 0.506 221 A N 2.792 125.608 122.820 -0.006 0.000 2.444 221 A HA 0.446 4.767 4.320 0.002 0.000 0.273 221 A C 0.521 178.103 177.584 -0.004 0.000 1.136 221 A CA 0.105 52.139 52.037 -0.006 0.000 0.799 221 A CB 0.305 19.305 19.000 -0.001 0.000 1.081 221 A HN 0.932 nan 8.150 nan 0.000 0.509 222 Q N 1.978 121.773 119.800 -0.008 0.000 2.039 222 Q HA 0.166 4.507 4.340 0.002 0.000 0.153 222 Q C 0.041 176.034 176.000 -0.012 0.000 0.617 222 Q CA 1.496 57.296 55.803 -0.005 0.000 0.885 222 Q CB 0.081 28.815 28.738 -0.007 0.000 1.090 222 Q HN 1.129 nan 8.270 nan 0.000 0.300 223 M N -1.480 118.107 119.600 -0.021 0.000 5.749 223 M HA 0.395 4.876 4.480 0.002 0.000 0.676 223 M C -2.339 173.939 176.300 -0.036 0.000 2.451 223 M CA -0.589 54.696 55.300 -0.024 0.000 0.248 223 M CB 1.630 34.217 32.600 -0.023 0.000 1.464 223 M HN 0.000 nan 8.290 nan 0.000 0.720 224 P HA -0.110 nan 4.420 nan 0.000 0.223 224 P C 1.198 178.469 177.300 -0.048 0.000 1.151 224 P CA 1.261 64.328 63.100 -0.054 0.000 0.787 224 P CB 0.174 31.844 31.700 -0.051 0.000 0.788 225 K N 0.480 120.860 120.400 -0.033 0.000 2.152 225 K HA -0.094 4.227 4.320 0.002 0.000 0.206 225 K C 1.299 177.883 176.600 -0.028 0.000 1.048 225 K CA 1.417 57.689 56.287 -0.025 0.000 0.933 225 K CB -0.251 32.240 32.500 -0.015 0.000 0.721 225 K HN 0.096 nan 8.250 nan 0.000 0.447 226 K N -1.139 119.243 120.400 -0.030 0.000 2.580 226 K HA 0.296 4.617 4.320 0.002 0.000 0.287 226 K C -0.391 176.185 176.600 -0.040 0.000 1.005 226 K CA 0.029 56.298 56.287 -0.029 0.000 1.200 226 K CB 0.901 33.387 32.500 -0.023 0.000 1.568 226 K HN -0.054 nan 8.250 nan 0.000 0.685 227 V N -0.741 119.152 119.914 -0.035 0.000 6.016 227 V HA -0.203 3.918 4.120 0.002 0.000 0.265 227 V C -0.423 175.643 176.094 -0.046 0.000 0.621 227 V CA 0.605 62.881 62.300 -0.039 0.000 0.592 227 V CB -3.093 28.703 31.823 -0.046 0.000 0.298 227 V HN 0.654 nan 8.190 nan 0.000 0.615 228 T N 2.831 117.363 114.554 -0.037 0.000 2.900 228 T HA 0.352 4.703 4.350 0.002 0.000 0.307 228 T C 0.736 175.416 174.700 -0.033 0.000 1.065 228 T CA 0.717 62.793 62.100 -0.040 0.000 1.105 228 T CB 0.339 69.193 68.868 -0.023 0.000 0.979 228 T HN 1.102 nan 8.240 nan 0.000 0.544 229 D N -0.207 120.174 120.400 -0.033 0.000 2.746 229 D HA -0.206 4.435 4.640 0.002 0.000 0.236 229 D C 1.124 177.410 176.300 -0.024 0.000 1.129 229 D CA 0.656 54.644 54.000 -0.020 0.000 0.691 229 D CB -1.349 39.445 40.800 -0.009 0.000 1.077 229 D HN 0.672 nan 8.370 nan 0.000 0.432 230 A N -0.320 122.477 122.820 -0.039 0.000 1.978 230 A HA -0.066 4.255 4.320 0.002 0.000 0.220 230 A C 1.088 178.655 177.584 -0.029 0.000 1.170 230 A CA 2.322 54.331 52.037 -0.046 0.000 0.636 230 A CB -0.017 18.938 19.000 -0.075 0.000 0.810 230 A HN 0.428 nan 8.150 nan 0.000 0.448 231 K N -4.286 116.107 120.400 -0.011 0.000 10.345 231 K HA -0.073 4.248 4.320 0.002 0.000 1.118 231 K C 0.186 176.809 176.600 0.038 0.000 2.553 231 K CA 0.628 56.922 56.287 0.011 0.000 0.997 231 K CB -1.471 31.033 32.500 0.007 0.000 1.478 231 K HN 0.416 nan 8.250 nan 0.000 0.425 232 I N 1.353 121.954 120.570 0.052 0.000 2.561 232 I HA -0.275 3.896 4.170 0.002 0.000 0.263 232 I C 0.945 177.128 176.117 0.111 0.000 1.171 232 I CA 1.796 63.142 61.300 0.077 0.000 1.430 232 I CB -0.309 37.725 38.000 0.056 0.000 1.105 232 I HN 0.634 nan 8.210 nan 0.000 0.453 233 A N 0.662 123.543 122.820 0.102 0.000 2.632 233 A HA 0.100 4.421 4.320 0.002 0.000 0.229 233 A C 0.282 178.056 177.584 0.317 0.000 1.047 233 A CA 0.940 53.062 52.037 0.141 0.000 0.754 233 A CB -0.151 18.894 19.000 0.075 0.000 0.969 233 A HN 0.619 nan 8.150 nan 0.000 0.509 234 L N 1.606 122.990 121.223 0.269 0.000 3.165 234 L HA 0.367 4.708 4.340 0.002 0.000 0.327 234 L C -0.328 176.669 176.870 0.212 0.000 1.294 234 L CA -0.346 54.651 54.840 0.261 0.000 0.838 234 L CB 0.217 42.303 42.059 0.044 0.000 1.274 234 L HN 0.598 nan 8.230 nan 0.000 0.590 235 L N 1.558 122.962 121.223 0.301 0.000 2.369 235 L HA 0.418 4.759 4.340 0.002 0.000 0.279 235 L C -0.804 176.227 176.870 0.269 0.000 1.108 235 L CA 0.719 55.676 54.840 0.194 0.000 0.852 235 L CB 0.737 42.871 42.059 0.126 0.000 1.169 235 L HN 0.522 nan 8.230 nan 0.000 0.452 236 N N 4.389 123.171 118.700 0.136 0.000 3.012 236 N HA 0.367 5.108 4.740 0.002 0.000 0.270 236 N C -1.332 174.224 175.510 0.077 0.000 1.469 236 N CA -0.066 53.053 53.050 0.115 0.000 0.928 236 N CB 0.110 38.598 38.487 0.001 0.000 1.219 236 N HN 0.653 nan 8.380 nan 0.000 0.492 237 c N 1.131 119.786 118.600 0.091 0.000 3.435 237 c HA 0.067 4.638 4.570 0.002 0.000 0.363 237 c C -0.115 174.000 174.090 0.041 0.000 0.897 237 c CA -1.426 54.938 56.329 0.058 0.000 3.727 237 c CB -1.679 40.856 42.510 0.042 0.000 1.217 237 c HN 0.640 nan 8.230 nan 0.000 0.587 238 A N 4.511 127.354 122.820 0.037 0.000 2.290 238 A HA 0.917 5.238 4.320 0.002 0.000 0.310 238 A C -0.471 177.124 177.584 0.017 0.000 1.202 238 A CA -0.227 51.824 52.037 0.023 0.000 0.837 238 A CB 0.482 19.494 19.000 0.019 0.000 1.139 238 A HN 0.728 nan 8.150 nan 0.000 0.509 239 I N 1.080 121.657 120.570 0.011 0.000 2.892 239 I HA 0.546 4.717 4.170 0.002 0.000 0.306 239 I C -0.331 175.787 176.117 0.002 0.000 1.078 239 I CA -0.526 60.779 61.300 0.008 0.000 1.032 239 I CB 2.363 40.368 38.000 0.008 0.000 1.229 239 I HN 0.752 nan 8.210 nan 0.000 0.435 240 E N 2.590 122.791 120.200 0.001 0.000 2.235 240 E HA 0.572 4.923 4.350 0.002 0.000 0.265 240 E C -0.707 175.890 176.600 -0.005 0.000 0.940 240 E CA -0.787 55.610 56.400 -0.005 0.000 0.819 240 E CB 1.595 31.293 29.700 -0.005 0.000 1.206 240 E HN 0.444 nan 8.360 nan 0.000 0.409 241 I N 1.880 122.444 120.570 -0.009 0.000 2.224 241 I HA 0.129 4.300 4.170 0.002 0.000 0.293 241 I C 0.025 176.138 176.117 -0.007 0.000 1.155 241 I CA -0.680 60.614 61.300 -0.009 0.000 1.297 241 I CB -0.106 37.887 38.000 -0.012 0.000 1.487 241 I HN 0.490 nan 8.210 nan 0.000 0.564 242 K N 6.935 127.334 120.400 -0.003 0.000 3.077 242 K HA -0.063 4.258 4.320 0.002 0.000 0.269 242 K C 0.518 177.119 176.600 0.001 0.000 0.973 242 K CA 0.917 57.205 56.287 0.001 0.000 1.162 242 K CB -1.024 31.478 32.500 0.003 0.000 1.079 242 K HN 0.870 nan 8.250 nan 0.000 0.456 243 E N -1.355 118.844 120.200 -0.001 0.000 3.673 243 E HA -0.186 4.165 4.350 0.002 0.000 0.309 243 E C -1.228 175.369 176.600 -0.004 0.000 0.819 243 E CA 1.489 57.888 56.400 -0.002 0.000 1.111 243 E CB -2.302 27.401 29.700 0.005 0.000 1.561 243 E HN 0.314 nan 8.360 nan 0.000 0.450 244 T N -0.150 114.402 114.554 -0.003 0.000 2.823 244 T HA 0.526 4.877 4.350 0.002 0.000 0.279 244 T C 0.119 174.816 174.700 -0.005 0.000 0.998 244 T CA 0.217 62.315 62.100 -0.003 0.000 0.994 244 T CB 2.033 70.900 68.868 -0.001 0.000 0.960 244 T HN 0.302 nan 8.240 nan 0.000 0.448 245 E N 0.149 120.345 120.200 -0.006 0.000 1.744 245 E HA -0.046 4.305 4.350 0.002 0.000 0.249 245 E C 1.536 178.131 176.600 -0.008 0.000 1.063 245 E CA 1.019 57.415 56.400 -0.007 0.000 1.656 245 E CB -0.848 28.847 29.700 -0.009 0.000 3.914 245 E HN 0.789 nan 8.360 nan 0.000 0.920 246 T N 0.508 115.056 114.554 -0.010 0.000 1.657 246 T HA -0.436 3.915 4.350 0.002 0.000 0.101 246 T C 1.201 175.895 174.700 -0.010 0.000 1.940 246 T CA 2.148 64.242 62.100 -0.012 0.000 0.846 246 T CB -1.061 67.800 68.868 -0.012 0.000 0.814 246 T HN 0.508 nan 8.240 nan 0.000 0.385 247 D N 0.348 120.744 120.400 -0.008 0.000 2.328 247 D HA -0.329 4.312 4.640 0.002 0.000 0.167 247 D C 1.320 177.615 176.300 -0.008 0.000 1.205 247 D CA 3.061 57.057 54.000 -0.006 0.000 1.128 247 D CB -1.566 39.231 40.800 -0.005 0.000 1.157 247 D HN 1.835 nan 8.370 nan 0.000 0.468 248 A N 0.096 122.909 122.820 -0.011 0.000 4.989 248 A HA -0.371 3.950 4.320 0.002 0.000 0.363 248 A C 1.374 178.951 177.584 -0.011 0.000 1.592 248 A CA 4.366 56.395 52.037 -0.014 0.000 0.704 248 A CB -1.412 17.578 19.000 -0.017 0.000 1.532 248 A HN 1.146 nan 8.150 nan 0.000 0.440 249 E N -4.598 115.596 120.200 -0.010 0.000 1.070 249 E HA 0.139 4.490 4.350 0.002 0.000 0.203 249 E C -0.304 176.292 176.600 -0.007 0.000 0.978 249 E CA 0.926 57.321 56.400 -0.007 0.000 0.828 249 E CB -0.400 29.295 29.700 -0.008 0.000 4.933 249 E HN 1.659 nan 8.360 nan 0.000 0.563 250 I N 0.605 121.170 120.570 -0.009 0.000 2.785 250 I HA 0.568 4.739 4.170 0.002 0.000 0.293 250 I C -1.915 174.194 176.117 -0.014 0.000 1.446 250 I CA -0.169 61.126 61.300 -0.009 0.000 1.028 250 I CB 1.676 39.671 38.000 -0.008 0.000 1.349 250 I HN 0.120 nan 8.210 nan 0.000 0.438 251 R N 6.779 127.271 120.500 -0.013 0.000 2.728 251 R HA 0.560 4.901 4.340 0.002 0.000 0.259 251 R C -0.862 175.430 176.300 -0.014 0.000 1.057 251 R CA -0.541 55.546 56.100 -0.023 0.000 0.908 251 R CB 1.336 31.619 30.300 -0.028 0.000 1.259 251 R HN 0.687 nan 8.270 nan 0.000 0.472 252 I N 2.286 122.840 120.570 -0.027 0.000 6.063 252 I HA -0.339 3.832 4.170 0.002 0.000 0.126 252 I C 0.875 177.010 176.117 0.030 0.000 1.820 252 I CA 0.752 62.054 61.300 0.004 0.000 2.040 252 I CB -1.561 36.461 38.000 0.037 0.000 3.431 252 I HN 0.840 nan 8.210 nan 0.000 0.170 253 T N -0.375 114.187 114.554 0.015 0.000 2.665 253 T HA -0.200 4.151 4.350 0.002 0.000 0.268 253 T C 0.780 175.501 174.700 0.035 0.000 1.035 253 T CA 1.992 64.104 62.100 0.020 0.000 1.151 253 T CB -0.126 68.748 68.868 0.010 0.000 0.862 253 T HN 0.528 nan 8.240 nan 0.000 0.438 254 D N 1.511 121.942 120.400 0.050 0.000 2.255 254 D HA 0.268 4.909 4.640 0.002 0.000 0.249 254 D C -1.836 174.511 176.300 0.079 0.000 1.078 254 D CA -1.733 52.303 54.000 0.060 0.000 0.896 254 D CB 0.979 41.816 40.800 0.062 0.000 1.194 254 D HN 0.120 nan 8.370 nan 0.000 0.429 255 P HA 0.327 nan 4.420 nan 0.000 0.289 255 P C 0.028 177.345 177.300 0.028 0.000 1.299 255 P CA -0.051 63.073 63.100 0.041 0.000 0.766 255 P CB 0.883 32.597 31.700 0.024 0.000 1.226 256 A N -0.470 122.352 122.820 0.003 0.000 2.829 256 A HA -0.201 4.120 4.320 0.002 0.000 0.323 256 A C 0.777 178.318 177.584 -0.071 0.000 1.928 256 A CA 1.455 53.477 52.037 -0.025 0.000 0.992 256 A CB -2.739 16.251 19.000 -0.017 0.000 1.436 256 A HN 0.561 nan 8.150 nan 0.000 0.655 257 K N 0.869 121.215 120.400 -0.091 0.000 2.360 257 K HA 0.337 4.658 4.320 0.002 0.000 0.225 257 K C 0.216 176.525 176.600 -0.485 0.000 1.246 257 K CA 0.521 56.686 56.287 -0.204 0.000 1.198 257 K CB -0.679 31.733 32.500 -0.146 0.000 1.348 257 K HN 0.492 nan 8.250 nan 0.000 0.232 258 L N 0.166 121.142 121.223 -0.411 0.000 2.640 258 L HA 0.199 4.540 4.340 0.002 0.000 0.230 258 L C 1.641 178.242 176.870 -0.449 0.000 1.123 258 L CA 0.386 54.891 54.840 -0.559 0.000 0.900 258 L CB -0.147 41.835 42.059 -0.127 0.000 1.146 258 L HN 0.327 nan 8.230 nan 0.000 0.484 259 M N -0.970 118.427 119.600 -0.337 0.000 2.446 259 M HA -0.155 4.326 4.480 0.002 0.000 0.263 259 M C 1.963 178.144 176.300 -0.199 0.000 1.066 259 M CA 1.264 56.443 55.300 -0.202 0.000 1.087 259 M CB -0.128 32.384 32.600 -0.146 0.000 1.406 259 M HN 0.212 nan 8.290 nan 0.000 0.459 260 E N 0.731 120.721 120.200 -0.350 0.000 2.079 260 E HA -0.054 4.297 4.350 0.002 0.000 0.191 260 E C 1.774 178.372 176.600 -0.003 0.000 0.961 260 E CA 1.146 57.437 56.400 -0.182 0.000 0.823 260 E CB 0.010 29.601 29.700 -0.182 0.000 0.789 260 E HN 0.397 nan 8.360 nan 0.000 0.459 261 F N 1.568 121.519 119.950 0.001 0.000 2.192 261 F HA -0.197 4.331 4.527 0.002 0.000 0.301 261 F C 2.332 178.132 175.800 -0.001 0.000 1.079 261 F CA 0.529 58.529 58.000 -0.001 0.000 1.303 261 F CB -0.967 38.032 39.000 -0.001 0.000 1.024 261 F HN 0.084 nan 8.300 nan 0.000 0.494 262 I N 0.028 120.670 120.570 0.121 0.000 2.233 262 I HA -0.141 4.030 4.170 0.002 0.000 0.243 262 I C 2.267 178.415 176.117 0.052 0.000 1.093 262 I CA 1.041 62.383 61.300 0.070 0.000 1.380 262 I CB -1.394 36.621 38.000 0.026 0.000 1.067 262 I HN 0.119 nan 8.210 nan 0.000 0.413 263 E N 0.979 121.201 120.200 0.035 0.000 2.150 263 E HA -0.222 4.129 4.350 0.002 0.000 0.193 263 E C 2.127 178.752 176.600 0.041 0.000 0.985 263 E CA 1.148 57.568 56.400 0.033 0.000 0.814 263 E CB -0.175 29.536 29.700 0.019 0.000 0.752 263 E HN 0.701 nan 8.360 nan 0.000 0.466 264 Q N 0.907 120.744 119.800 0.062 0.000 2.119 264 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 264 Q C 1.925 177.947 176.000 0.036 0.000 0.972 264 Q CA 1.322 57.160 55.803 0.059 0.000 0.847 264 Q CB -0.207 28.589 28.738 0.096 0.000 0.903 264 Q HN -0.032 nan 8.270 nan 0.000 0.433 265 E N 1.110 121.336 120.200 0.044 0.000 2.072 265 E HA -0.208 4.143 4.350 0.002 0.000 0.191 265 E C 1.863 178.459 176.600 -0.006 0.000 0.985 265 E CA 1.420 57.831 56.400 0.020 0.000 0.801 265 E CB -0.116 29.602 29.700 0.030 0.000 0.750 265 E HN 0.718 nan 8.360 nan 0.000 0.452 266 E N 0.556 120.755 120.200 -0.002 0.000 2.153 266 E HA -0.237 4.114 4.350 0.002 0.000 0.194 266 E C 1.926 178.475 176.600 -0.084 0.000 0.988 266 E CA 1.547 57.929 56.400 -0.029 0.000 0.811 266 E CB 0.012 29.718 29.700 0.010 0.000 0.746 266 E HN -0.031 nan 8.360 nan 0.000 0.466 267 K N 0.819 121.192 120.400 -0.046 0.000 2.097 267 K HA -0.154 4.167 4.320 0.002 0.000 0.205 267 K C 2.054 178.609 176.600 -0.075 0.000 1.050 267 K CA 1.726 57.979 56.287 -0.058 0.000 0.938 267 K CB -0.409 32.086 32.500 -0.008 0.000 0.718 267 K HN 0.194 nan 8.250 nan 0.000 0.442 268 M N -0.189 119.380 119.600 -0.050 0.000 2.213 268 M HA -0.095 4.386 4.480 0.002 0.000 0.263 268 M C 1.001 177.260 176.300 -0.069 0.000 1.062 268 M CA 1.310 56.583 55.300 -0.046 0.000 1.105 268 M CB 0.087 32.670 32.600 -0.027 0.000 1.385 268 M HN 0.208 nan 8.290 nan 0.000 0.417 269 L N 0.437 121.602 121.223 -0.096 0.000 2.375 269 L HA -0.059 4.282 4.340 0.002 0.000 0.215 269 L C 2.269 179.028 176.870 -0.184 0.000 1.108 269 L CA 1.346 56.119 54.840 -0.112 0.000 0.830 269 L CB -1.107 40.896 42.059 -0.093 0.000 0.959 269 L HN 0.460 nan 8.230 nan 0.000 0.457 270 K N 0.590 120.816 120.400 -0.290 0.000 2.148 270 K HA -0.187 4.134 4.320 0.002 0.000 0.204 270 K C 1.338 177.814 176.600 -0.206 0.000 1.050 270 K CA 1.804 57.813 56.287 -0.463 0.000 0.942 270 K CB -0.267 31.816 32.500 -0.697 0.000 0.724 270 K HN 0.364 nan 8.250 nan 0.000 0.446 271 D N 0.379 120.705 120.400 -0.122 0.000 2.194 271 D HA -0.162 4.479 4.640 0.002 0.000 0.204 271 D C 1.989 178.262 176.300 -0.045 0.000 0.964 271 D CA 0.633 54.598 54.000 -0.058 0.000 0.846 271 D CB -0.078 40.700 40.800 -0.038 0.000 0.962 271 D HN 0.111 nan 8.370 nan 0.000 0.490 272 M N 0.905 120.472 119.600 -0.055 0.000 2.319 272 M HA 0.048 4.529 4.480 0.002 0.000 0.265 272 M C 1.706 177.986 176.300 -0.033 0.000 1.068 272 M CA 0.771 56.049 55.300 -0.037 0.000 1.118 272 M CB 0.100 32.679 32.600 -0.036 0.000 1.395 272 M HN 0.195 nan 8.290 nan 0.000 0.435 273 V N -2.911 116.973 119.914 -0.049 0.000 2.878 273 V HA 0.199 4.320 4.120 0.002 0.000 0.250 273 V C 2.174 178.263 176.094 -0.008 0.000 1.075 273 V CA 1.061 63.344 62.300 -0.030 0.000 1.096 273 V CB -1.913 29.886 31.823 -0.040 0.000 0.724 273 V HN 0.318 nan 8.190 nan 0.000 0.467 274 A N 1.946 124.761 122.820 -0.009 0.000 1.929 274 A HA -0.112 4.209 4.320 0.002 0.000 0.216 274 A C 2.132 179.719 177.584 0.005 0.000 1.176 274 A CA 1.598 53.642 52.037 0.012 0.000 0.628 274 A CB -0.437 18.576 19.000 0.021 0.000 0.816 274 A HN 0.781 nan 8.150 nan 0.000 0.444 275 E N -0.209 119.990 120.200 -0.002 0.000 2.152 275 E HA -0.114 4.237 4.350 0.002 0.000 0.192 275 E C 1.511 178.112 176.600 0.001 0.000 0.983 275 E CA 1.230 57.629 56.400 -0.001 0.000 0.818 275 E CB -0.566 29.132 29.700 -0.004 0.000 0.758 275 E HN 0.391 nan 8.360 nan 0.000 0.467 276 I N 0.562 121.132 120.570 0.000 0.000 2.546 276 I HA -0.099 4.072 4.170 0.002 0.000 0.255 276 I C 1.962 178.082 176.117 0.005 0.000 1.163 276 I CA 1.095 62.397 61.300 0.004 0.000 1.457 276 I CB -0.128 37.874 38.000 0.004 0.000 1.092 276 I HN 0.008 nan 8.210 nan 0.000 0.434 277 K N 0.915 121.317 120.400 0.003 0.000 2.228 277 K HA 0.059 4.380 4.320 0.002 0.000 0.202 277 K C 1.996 178.597 176.600 0.003 0.000 1.051 277 K CA 1.067 57.355 56.287 0.002 0.000 0.960 277 K CB -0.177 32.325 32.500 0.002 0.000 0.743 277 K HN 0.336 nan 8.250 nan 0.000 0.458 278 A N 0.706 123.529 122.820 0.004 0.000 2.032 278 A HA -0.140 4.181 4.320 0.002 0.000 0.221 278 A C 2.158 179.745 177.584 0.005 0.000 1.165 278 A CA 1.996 54.036 52.037 0.004 0.000 0.645 278 A CB -0.534 18.468 19.000 0.004 0.000 0.807 278 A HN 0.337 nan 8.150 nan 0.000 0.453 279 S N -1.460 114.244 115.700 0.007 0.000 2.469 279 S HA 0.171 4.642 4.470 0.002 0.000 0.238 279 S C 1.605 176.210 174.600 0.009 0.000 0.998 279 S CA 1.089 59.295 58.200 0.009 0.000 0.957 279 S CB -0.479 62.729 63.200 0.014 0.000 0.764 279 S HN 1.711 nan 8.310 nan 0.000 0.514 280 G N 0.603 109.407 108.800 0.006 0.000 2.203 280 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 280 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 280 G C 0.693 175.597 174.900 0.007 0.000 1.012 280 G CA 0.645 45.748 45.100 0.004 0.000 0.749 280 G HN 0.683 nan 8.290 nan 0.000 0.512 281 A N -0.645 122.181 122.820 0.011 0.000 1.871 281 A HA 0.384 4.705 4.320 0.002 0.000 0.211 281 A C 1.831 179.418 177.584 0.005 0.000 1.207 281 A CA 2.064 54.112 52.037 0.019 0.000 0.620 281 A CB -0.239 18.781 19.000 0.034 0.000 0.860 281 A HN 1.342 nan 8.150 nan 0.000 0.450 282 N N -2.636 116.059 118.700 -0.009 0.000 1.942 282 N HA -0.177 4.564 4.740 0.002 0.000 0.211 282 N C 0.186 175.651 175.510 -0.075 0.000 1.207 282 N CA 1.231 54.260 53.050 -0.035 0.000 3.569 282 N CB -1.418 37.048 38.487 -0.035 0.000 0.738 282 N HN 0.717 nan 8.380 nan 0.000 0.356 283 V N 3.347 123.202 119.914 -0.099 0.000 2.637 283 V HA 0.401 4.522 4.120 0.002 0.000 0.296 283 V C -0.253 175.632 176.094 -0.348 0.000 1.046 283 V CA -0.271 61.878 62.300 -0.251 0.000 1.066 283 V CB 0.405 32.039 31.823 -0.315 0.000 0.968 283 V HN 0.248 nan 8.190 nan 0.000 0.483 284 L N 5.577 126.524 121.223 -0.460 0.000 2.346 284 L HA 0.691 5.032 4.340 0.002 0.000 0.276 284 L C -1.090 175.458 176.870 -0.538 0.000 1.006 284 L CA -0.455 54.178 54.840 -0.345 0.000 0.817 284 L CB 1.075 43.046 42.059 -0.147 0.000 1.272 284 L HN 0.529 nan 8.230 nan 0.000 0.421 285 F N 2.239 122.188 119.950 -0.001 0.000 2.539 285 F HA 0.670 5.198 4.527 0.002 0.000 0.318 285 F C 0.032 175.833 175.800 0.002 0.000 1.135 285 F CA -0.645 57.355 58.000 -0.000 0.000 0.915 285 F CB 2.091 41.092 39.000 0.001 0.000 1.176 285 F HN 0.711 nan 8.300 nan 0.000 0.440 286 c N 3.718 122.415 118.600 0.162 0.000 3.094 286 c HA 0.310 4.881 4.570 0.002 0.000 0.414 286 c C 0.770 174.900 174.090 0.067 0.000 0.993 286 c CA -0.667 55.722 56.329 0.102 0.000 1.217 286 c CB 0.789 43.341 42.510 0.071 0.000 1.603 286 c HN 1.003 nan 8.230 nan 0.000 0.564 287 Q N 2.473 122.307 119.800 0.057 0.000 1.891 287 Q HA -0.048 4.293 4.340 0.002 0.000 0.214 287 Q C 0.702 176.721 176.000 0.032 0.000 0.995 287 Q CA 1.762 57.589 55.803 0.040 0.000 0.866 287 Q CB 0.004 28.761 28.738 0.032 0.000 0.931 287 Q HN 0.750 nan 8.270 nan 0.000 0.422 288 K N 0.727 121.144 120.400 0.028 0.000 3.192 288 K HA 0.247 4.568 4.320 0.002 0.000 0.269 288 K C 0.705 177.319 176.600 0.023 0.000 1.270 288 K CA 0.229 56.529 56.287 0.022 0.000 1.249 288 K CB 0.051 32.561 32.500 0.017 0.000 1.528 288 K HN 0.327 nan 8.250 nan 0.000 0.360 289 G N 1.416 110.231 108.800 0.026 0.000 2.985 289 G HA2 -0.031 3.929 3.960 0.002 0.000 0.209 289 G HA3 -0.031 3.929 3.960 0.002 0.000 0.209 289 G C 0.754 175.665 174.900 0.018 0.000 1.165 289 G CA -0.335 44.780 45.100 0.024 0.000 0.776 289 G HN 0.423 nan 8.290 nan 0.000 0.541 290 I N -0.603 119.978 120.570 0.018 0.000 2.671 290 I HA 0.304 4.475 4.170 0.002 0.000 0.285 290 I C -1.392 174.736 176.117 0.018 0.000 1.148 290 I CA -0.191 61.120 61.300 0.018 0.000 1.386 290 I CB 0.443 38.454 38.000 0.017 0.000 1.406 290 I HN -0.202 nan 8.210 nan 0.000 0.540 291 D N 5.587 126.001 120.400 0.022 0.000 2.945 291 D HA 0.021 4.662 4.640 0.002 0.000 0.366 291 D C 1.334 177.659 176.300 0.042 0.000 1.352 291 D CA -0.007 54.006 54.000 0.022 0.000 0.810 291 D CB 0.428 41.235 40.800 0.013 0.000 1.170 291 D HN 0.679 nan 8.370 nan 0.000 0.461 292 D N 0.902 121.329 120.400 0.046 0.000 3.048 292 D HA -0.337 4.304 4.640 0.002 0.000 0.192 292 D C 1.670 178.039 176.300 0.114 0.000 1.125 292 D CA 1.724 55.764 54.000 0.066 0.000 0.878 292 D CB -0.319 40.509 40.800 0.047 0.000 0.924 292 D HN 0.423 nan 8.370 nan 0.000 0.496 293 L N -0.184 121.106 121.223 0.111 0.000 1.988 293 L HA 0.148 4.489 4.340 0.002 0.000 0.207 293 L C 2.230 179.285 176.870 0.309 0.000 1.071 293 L CA 1.583 56.536 54.840 0.188 0.000 0.744 293 L CB -0.780 41.343 42.059 0.107 0.000 0.893 293 L HN 0.105 nan 8.230 nan 0.000 0.433 294 A N -0.491 122.392 122.820 0.104 0.000 3.094 294 A HA 0.367 4.688 4.320 0.002 0.000 0.288 294 A C 0.868 178.505 177.584 0.087 0.000 1.519 294 A CA -0.177 51.876 52.037 0.027 0.000 1.227 294 A CB 0.004 18.895 19.000 -0.182 0.000 1.175 294 A HN 0.640 nan 8.150 nan 0.000 0.568 295 Q N -0.607 119.292 119.800 0.165 0.000 2.201 295 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 295 Q C 1.435 177.509 176.000 0.122 0.000 0.710 295 Q CA 0.261 56.125 55.803 0.102 0.000 0.865 295 Q CB 0.005 28.796 28.738 0.088 0.000 1.271 295 Q HN 0.985 nan 8.270 nan 0.000 0.435 296 H N -0.434 118.711 119.070 0.125 0.000 2.428 296 H HA -0.054 4.503 4.556 0.002 0.000 0.296 296 H C 0.833 176.184 175.328 0.037 0.000 1.062 296 H CA 1.320 57.403 56.048 0.059 0.000 1.350 296 H CB -0.075 29.716 29.762 0.048 0.000 1.403 296 H HN 0.306 nan 8.280 nan 0.000 0.533 297 Y N 0.264 120.274 120.300 -0.483 0.000 2.220 297 Y HA -0.114 4.437 4.550 0.002 0.000 0.291 297 Y C 2.568 178.336 175.900 -0.220 0.000 1.129 297 Y CA 0.437 58.271 58.100 -0.443 0.000 1.161 297 Y CB 0.066 38.392 38.460 -0.224 0.000 0.997 297 Y HN 0.164 nan 8.280 nan 0.000 0.522 298 L N -0.550 120.696 121.223 0.038 0.000 2.217 298 L HA -0.093 4.248 4.340 0.002 0.000 0.211 298 L C 2.382 179.235 176.870 -0.029 0.000 1.107 298 L CA 1.436 56.278 54.840 0.004 0.000 0.783 298 L CB -1.166 40.900 42.059 0.012 0.000 0.919 298 L HN 0.182 nan 8.230 nan 0.000 0.442 299 A N -0.889 121.909 122.820 -0.037 0.000 1.898 299 A HA -0.192 4.129 4.320 0.002 0.000 0.216 299 A C 2.347 179.896 177.584 -0.059 0.000 1.181 299 A CA 1.462 53.477 52.037 -0.036 0.000 0.620 299 A CB -0.278 18.720 19.000 -0.003 0.000 0.819 299 A HN 0.357 nan 8.150 nan 0.000 0.442 300 K N -0.321 120.016 120.400 -0.106 0.000 2.103 300 K HA -0.030 4.291 4.320 0.002 0.000 0.204 300 K C -0.010 176.547 176.600 -0.071 0.000 1.052 300 K CA 0.989 57.213 56.287 -0.105 0.000 0.945 300 K CB 0.088 32.480 32.500 -0.180 0.000 0.722 300 K HN 0.313 nan 8.250 nan 0.000 0.443 301 E N 0.233 120.396 120.200 -0.061 0.000 2.884 301 E HA 0.204 4.555 4.350 0.002 0.000 0.221 301 E C -0.244 176.337 176.600 -0.032 0.000 1.137 301 E CA -0.138 56.240 56.400 -0.035 0.000 1.160 301 E CB 1.121 30.812 29.700 -0.016 0.000 1.385 301 E HN 0.420 nan 8.360 nan 0.000 0.442 302 G N 1.733 110.509 108.800 -0.041 0.000 3.298 302 G HA2 -0.082 3.879 3.960 0.002 0.000 0.226 302 G HA3 -0.082 3.879 3.960 0.002 0.000 0.226 302 G C 0.757 175.618 174.900 -0.065 0.000 1.138 302 G CA -0.018 45.052 45.100 -0.050 0.000 1.136 302 G HN 0.455 nan 8.290 nan 0.000 0.618 303 I N -3.397 117.139 120.570 -0.057 0.000 4.374 303 I HA -0.381 3.790 4.170 0.002 0.000 0.078 303 I C 0.746 176.827 176.117 -0.060 0.000 0.592 303 I CA 2.933 64.197 61.300 -0.060 0.000 0.987 303 I CB -1.437 36.520 38.000 -0.071 0.000 0.884 303 I HN 1.592 nan 8.210 nan 0.000 0.180 304 V N -1.922 117.946 119.914 -0.075 0.000 3.109 304 V HA 1.021 5.142 4.120 0.002 0.000 0.311 304 V C -0.279 175.775 176.094 -0.068 0.000 1.389 304 V CA -0.306 61.953 62.300 -0.067 0.000 1.034 304 V CB 0.993 32.768 31.823 -0.080 0.000 1.105 304 V HN 1.708 nan 8.190 nan 0.000 0.477 305 A N -0.612 122.172 122.820 -0.059 0.000 2.572 305 A HA 1.071 5.392 4.320 0.002 0.000 0.295 305 A C -0.426 177.129 177.584 -0.048 0.000 1.072 305 A CA -0.217 51.791 52.037 -0.048 0.000 0.691 305 A CB 1.386 20.377 19.000 -0.015 0.000 1.291 305 A HN 2.544 nan 8.150 nan 0.000 0.404 306 A N 0.265 123.061 122.820 -0.040 0.000 2.437 306 A HA 0.900 5.221 4.320 0.002 0.000 0.292 306 A C 0.338 177.923 177.584 0.002 0.000 1.173 306 A CA -0.023 52.001 52.037 -0.021 0.000 0.785 306 A CB 1.221 20.206 19.000 -0.024 0.000 1.351 306 A HN 1.664 nan 8.150 nan 0.000 0.431 307 R N -1.538 118.970 120.500 0.014 0.000 2.676 307 R HA 0.387 4.728 4.340 0.002 0.000 0.241 307 R C -0.217 176.098 176.300 0.024 0.000 0.964 307 R CA -0.138 55.973 56.100 0.018 0.000 1.054 307 R CB 0.685 30.993 30.300 0.014 0.000 1.603 307 R HN 0.387 nan 8.270 nan 0.000 0.577 308 R N 0.966 121.482 120.500 0.028 0.000 2.643 308 R HA 0.162 4.503 4.340 0.002 0.000 0.269 308 R C 0.335 176.652 176.300 0.029 0.000 1.037 308 R CA -0.259 55.857 56.100 0.027 0.000 0.894 308 R CB 2.219 32.531 30.300 0.021 0.000 1.238 308 R HN 0.284 nan 8.270 nan 0.000 0.459 309 V N -0.841 119.089 119.914 0.026 0.000 2.387 309 V HA -0.274 3.847 4.120 0.002 0.000 0.098 309 V C 0.276 176.383 176.094 0.023 0.000 0.480 309 V CA 1.481 63.795 62.300 0.023 0.000 1.325 309 V CB -1.111 30.722 31.823 0.017 0.000 1.555 309 V HN 0.499 nan 8.190 nan 0.000 0.893 310 K N 1.630 122.047 120.400 0.029 0.000 2.257 310 K HA 0.301 4.622 4.320 0.002 0.000 0.270 310 K C 1.321 177.933 176.600 0.020 0.000 1.098 310 K CA -0.343 55.959 56.287 0.025 0.000 0.943 310 K CB 1.414 33.932 32.500 0.031 0.000 1.316 310 K HN 0.656 nan 8.250 nan 0.000 0.447 311 K N 0.371 120.779 120.400 0.013 0.000 2.062 311 K HA -0.086 4.235 4.320 0.002 0.000 0.205 311 K C 1.562 178.163 176.600 0.001 0.000 1.051 311 K CA 1.080 57.371 56.287 0.007 0.000 0.941 311 K CB -0.525 31.978 32.500 0.005 0.000 0.719 311 K HN 0.393 nan 8.250 nan 0.000 0.440 312 S N 1.893 117.595 115.700 0.003 0.000 2.440 312 S HA -0.163 4.308 4.470 0.002 0.000 0.238 312 S C 1.426 176.024 174.600 -0.004 0.000 1.010 312 S CA 1.385 59.585 58.200 -0.000 0.000 0.972 312 S CB -0.282 62.920 63.200 0.003 0.000 0.774 312 S HN 0.162 nan 8.310 nan 0.000 0.501 313 D N 1.289 121.689 120.400 -0.001 0.000 2.183 313 D HA 0.070 4.711 4.640 0.002 0.000 0.203 313 D C 1.658 177.936 176.300 -0.036 0.000 0.969 313 D CA 0.946 54.942 54.000 -0.007 0.000 0.842 313 D CB -0.279 40.529 40.800 0.013 0.000 0.957 313 D HN 0.351 nan 8.370 nan 0.000 0.484 314 M N 0.272 119.852 119.600 -0.032 0.000 2.200 314 M HA -0.049 4.432 4.480 0.002 0.000 0.265 314 M C 1.817 178.087 176.300 -0.049 0.000 1.066 314 M CA 1.084 56.353 55.300 -0.052 0.000 1.127 314 M CB -0.188 32.393 32.600 -0.030 0.000 1.379 314 M HN -0.196 nan 8.290 nan 0.000 0.420 315 E N -0.246 119.936 120.200 -0.031 0.000 2.152 315 E HA -0.129 4.222 4.350 0.002 0.000 0.192 315 E C 1.951 178.535 176.600 -0.027 0.000 0.983 315 E CA 0.898 57.283 56.400 -0.025 0.000 0.818 315 E CB -0.161 29.530 29.700 -0.015 0.000 0.758 315 E HN 0.278 nan 8.360 nan 0.000 0.467 316 K N 0.229 120.612 120.400 -0.027 0.000 2.217 316 K HA -0.039 4.282 4.320 0.002 0.000 0.202 316 K C 1.819 178.394 176.600 -0.042 0.000 1.051 316 K CA 0.500 56.773 56.287 -0.024 0.000 0.952 316 K CB -0.145 32.346 32.500 -0.015 0.000 0.736 316 K HN 0.160 nan 8.250 nan 0.000 0.453 317 L N -0.056 121.122 121.223 -0.075 0.000 2.109 317 L HA 0.122 4.463 4.340 0.002 0.000 0.207 317 L C 1.991 178.807 176.870 -0.090 0.000 1.086 317 L CA 1.791 56.556 54.840 -0.125 0.000 0.760 317 L CB -0.626 41.313 42.059 -0.199 0.000 0.910 317 L HN 0.138 nan 8.230 nan 0.000 0.437 318 A N -0.647 122.134 122.820 -0.064 0.000 2.076 318 A HA -0.189 4.132 4.320 0.002 0.000 0.220 318 A C 2.166 179.731 177.584 -0.033 0.000 1.160 318 A CA 1.763 53.772 52.037 -0.048 0.000 0.653 318 A CB -0.441 18.538 19.000 -0.035 0.000 0.801 318 A HN 0.412 nan 8.150 nan 0.000 0.455 319 K N -0.454 119.933 120.400 -0.023 0.000 2.211 319 K HA 0.320 4.641 4.320 0.002 0.000 0.201 319 K C 2.066 178.680 176.600 0.024 0.000 1.052 319 K CA 0.941 57.229 56.287 0.002 0.000 0.973 319 K CB -0.503 31.999 32.500 0.004 0.000 0.766 319 K HN 0.347 nan 8.250 nan 0.000 0.466 320 A N -0.299 122.521 122.820 -0.001 0.000 1.940 320 A HA -0.167 4.154 4.320 0.002 0.000 0.219 320 A C 1.220 178.837 177.584 0.055 0.000 1.176 320 A CA 2.128 54.182 52.037 0.028 0.000 0.631 320 A CB -0.511 18.456 19.000 -0.054 0.000 0.814 320 A HN 0.329 nan 8.150 nan 0.000 0.446 321 T N -2.735 111.807 114.554 -0.020 0.000 5.315 321 T HA -0.133 4.218 4.350 0.002 0.000 0.268 321 T C 0.521 175.168 174.700 -0.088 0.000 2.179 321 T CA 1.001 63.063 62.100 -0.063 0.000 3.728 321 T CB -1.932 66.878 68.868 -0.097 0.000 0.572 321 T HN 1.555 nan 8.240 nan 0.000 1.086 322 G N 1.094 109.848 108.800 -0.077 0.000 2.356 322 G HA2 0.534 4.495 3.960 0.002 0.000 0.273 322 G HA3 0.534 4.495 3.960 0.002 0.000 0.273 322 G C 0.492 175.354 174.900 -0.063 0.000 1.213 322 G CA 0.183 45.242 45.100 -0.068 0.000 0.955 322 G HN 1.116 nan 8.290 nan 0.000 0.454 323 A N 3.049 125.837 122.820 -0.053 0.000 2.515 323 A HA 0.091 4.412 4.320 0.002 0.000 0.276 323 A C 0.818 178.382 177.584 -0.035 0.000 1.104 323 A CA 0.165 52.177 52.037 -0.042 0.000 0.822 323 A CB -0.268 18.711 19.000 -0.035 0.000 1.016 323 A HN 0.644 nan 8.150 nan 0.000 0.530 324 N N 2.527 121.203 118.700 -0.039 0.000 2.696 324 N HA 0.329 5.070 4.740 0.002 0.000 0.308 324 N C 0.540 176.035 175.510 -0.026 0.000 1.915 324 N CA -0.137 52.893 53.050 -0.033 0.000 0.906 324 N CB 0.732 39.189 38.487 -0.051 0.000 1.284 324 N HN 0.235 nan 8.380 nan 0.000 0.488 325 V N 0.042 119.943 119.914 -0.021 0.000 2.426 325 V HA 0.147 4.268 4.120 0.002 0.000 0.242 325 V C 0.860 176.947 176.094 -0.012 0.000 1.036 325 V CA 0.775 63.065 62.300 -0.017 0.000 1.044 325 V CB -0.206 31.607 31.823 -0.016 0.000 0.688 325 V HN 0.468 nan 8.190 nan 0.000 0.462 326 I N -1.186 119.378 120.570 -0.010 0.000 2.339 326 I HA 0.542 4.713 4.170 0.002 0.000 0.290 326 I C 0.016 176.131 176.117 -0.003 0.000 0.994 326 I CA 0.075 61.372 61.300 -0.006 0.000 1.191 326 I CB 0.644 38.641 38.000 -0.005 0.000 1.343 326 I HN 0.042 nan 8.210 nan 0.000 0.458 327 T N 4.015 118.569 114.554 0.000 0.000 3.594 327 T HA 0.273 4.624 4.350 0.002 0.000 0.315 327 T C 0.101 174.805 174.700 0.006 0.000 0.912 327 T CA -0.272 61.831 62.100 0.005 0.000 0.985 327 T CB -0.587 68.285 68.868 0.008 0.000 1.201 327 T HN 0.770 nan 8.240 nan 0.000 0.569 328 N N 1.616 120.317 118.700 0.003 0.000 2.514 328 N HA 0.537 5.278 4.740 0.002 0.000 0.277 328 N C 1.087 176.598 175.510 0.002 0.000 1.126 328 N CA 0.173 53.224 53.050 0.002 0.000 0.978 328 N CB 1.160 39.647 38.487 0.000 0.000 1.106 328 N HN 0.321 nan 8.380 nan 0.000 0.461 329 I N -0.746 119.825 120.570 0.001 0.000 4.894 329 I HA -0.502 3.669 4.170 0.002 0.000 0.039 329 I C 0.061 176.177 176.117 -0.001 0.000 0.635 329 I CA 1.745 63.044 61.300 -0.001 0.000 0.274 329 I CB -0.343 37.655 38.000 -0.003 0.000 0.355 329 I HN 0.706 nan 8.210 nan 0.000 0.151 330 K N 1.784 122.183 120.400 -0.002 0.000 2.261 330 K HA 0.255 4.576 4.320 0.002 0.000 0.242 330 K C -0.816 175.783 176.600 -0.001 0.000 1.083 330 K CA 0.141 56.427 56.287 -0.003 0.000 0.880 330 K CB 0.297 32.794 32.500 -0.006 0.000 1.353 330 K HN 0.535 nan 8.250 nan 0.000 0.486 331 D N 0.752 121.151 120.400 -0.002 0.000 3.306 331 D HA -0.165 4.476 4.640 0.002 0.000 0.194 331 D C -0.942 175.358 176.300 0.000 0.000 1.231 331 D CA 0.769 54.768 54.000 -0.001 0.000 0.840 331 D CB -0.236 40.562 40.800 -0.002 0.000 0.851 331 D HN 0.217 nan 8.370 nan 0.000 0.406 332 L N 1.906 123.130 121.223 0.002 0.000 2.404 332 L HA 0.139 4.480 4.340 0.002 0.000 0.272 332 L C 1.344 178.216 176.870 0.004 0.000 0.980 332 L CA -0.129 54.712 54.840 0.002 0.000 0.836 332 L CB 1.897 43.958 42.059 0.002 0.000 1.238 332 L HN 0.180 nan 8.230 nan 0.000 0.408 333 S N 1.802 117.503 115.700 0.002 0.000 2.527 333 S HA 0.080 4.551 4.470 0.002 0.000 0.227 333 S C 1.680 176.281 174.600 0.003 0.000 1.059 333 S CA 0.443 58.645 58.200 0.003 0.000 0.919 333 S CB 0.338 63.539 63.200 0.002 0.000 0.805 333 S HN 0.556 nan 8.310 nan 0.000 0.500 334 A N 1.556 124.376 122.820 0.000 0.000 1.940 334 A HA 0.006 4.327 4.320 0.002 0.000 0.219 334 A C 1.102 178.684 177.584 -0.003 0.000 1.176 334 A CA 1.006 53.041 52.037 -0.002 0.000 0.631 334 A CB -0.395 18.603 19.000 -0.004 0.000 0.814 334 A HN 0.550 nan 8.150 nan 0.000 0.446 335 Q N -0.145 119.653 119.800 -0.002 0.000 2.257 335 Q HA 0.525 4.866 4.340 0.002 0.000 0.255 335 Q C -1.485 174.516 176.000 0.001 0.000 0.920 335 Q CA -0.106 55.694 55.803 -0.005 0.000 0.927 335 Q CB 1.276 30.008 28.738 -0.010 0.000 1.229 335 Q HN 0.427 nan 8.270 nan 0.000 0.433 336 D N 2.174 122.573 120.400 -0.002 0.000 2.484 336 D HA 0.090 4.731 4.640 0.002 0.000 0.223 336 D C -1.129 175.170 176.300 -0.001 0.000 1.350 336 D CA -0.083 53.921 54.000 0.007 0.000 0.940 336 D CB -0.171 40.641 40.800 0.019 0.000 1.525 336 D HN 0.509 nan 8.370 nan 0.000 0.504 337 L N 1.824 123.036 121.223 -0.018 0.000 2.966 337 L HA 0.581 4.922 4.340 0.002 0.000 0.262 337 L C 0.808 177.654 176.870 -0.040 0.000 1.165 337 L CA -0.017 54.800 54.840 -0.038 0.000 0.978 337 L CB 0.692 42.709 42.059 -0.071 0.000 1.337 337 L HN 0.439 nan 8.230 nan 0.000 0.563 338 G N 1.029 109.824 108.800 -0.009 0.000 2.404 338 G HA2 0.119 4.080 3.960 0.002 0.000 0.289 338 G HA3 0.119 4.080 3.960 0.002 0.000 0.289 338 G C -0.147 174.809 174.900 0.093 0.000 1.074 338 G CA 0.138 45.254 45.100 0.026 0.000 1.210 338 G HN 0.469 nan 8.290 nan 0.000 0.434 339 D N 0.741 121.251 120.400 0.185 0.000 3.217 339 D HA -0.289 4.352 4.640 0.002 0.000 0.191 339 D C 1.234 177.607 176.300 0.121 0.000 1.359 339 D CA 1.715 55.845 54.000 0.216 0.000 1.042 339 D CB -0.684 40.215 40.800 0.164 0.000 0.593 339 D HN 0.763 nan 8.370 nan 0.000 0.656 340 A N -0.945 121.930 122.820 0.093 0.000 3.847 340 A HA 0.667 4.988 4.320 0.002 0.000 0.152 340 A C 1.280 178.898 177.584 0.056 0.000 1.527 340 A CA 0.936 53.012 52.037 0.065 0.000 1.022 340 A CB 0.284 19.316 19.000 0.053 0.000 1.715 340 A HN 0.620 nan 8.150 nan 0.000 0.650 341 G N -1.411 107.413 108.800 0.039 0.000 2.759 341 G HA2 0.402 4.363 3.960 0.002 0.000 0.208 341 G HA3 0.402 4.363 3.960 0.002 0.000 0.208 341 G C -0.175 174.731 174.900 0.010 0.000 1.076 341 G CA -0.085 45.031 45.100 0.026 0.000 0.789 341 G HN 0.296 nan 8.290 nan 0.000 0.546 342 L N 1.650 122.881 121.223 0.013 0.000 2.534 342 L HA 0.464 4.805 4.340 0.002 0.000 0.271 342 L C 0.151 176.995 176.870 -0.044 0.000 1.178 342 L CA 0.202 55.041 54.840 -0.003 0.000 0.907 342 L CB 0.783 42.859 42.059 0.027 0.000 1.164 342 L HN -0.070 nan 8.230 nan 0.000 0.482 343 V N 3.384 123.235 119.914 -0.104 0.000 3.049 343 V HA 0.491 4.612 4.120 0.002 0.000 0.309 343 V C -0.534 175.367 176.094 -0.321 0.000 1.148 343 V CA -0.623 61.547 62.300 -0.216 0.000 0.990 343 V CB 1.924 33.668 31.823 -0.131 0.000 1.039 343 V HN 0.846 nan 8.190 nan 0.000 0.430 344 E N 2.877 122.738 120.200 -0.564 0.000 4.395 344 E HA -0.210 4.141 4.350 0.002 0.000 0.190 344 E C -0.344 176.054 176.600 -0.336 0.000 1.926 344 E CA 1.064 57.161 56.400 -0.505 0.000 1.001 344 E CB -0.235 29.323 29.700 -0.238 0.000 1.026 344 E HN 0.913 nan 8.360 nan 0.000 0.337 345 E N 4.263 124.281 120.200 -0.302 0.000 2.129 345 E HA 0.073 4.424 4.350 0.002 0.000 0.283 345 E C 0.696 177.348 176.600 0.087 0.000 1.080 345 E CA -0.634 55.827 56.400 0.102 0.000 0.867 345 E CB 0.476 30.466 29.700 0.484 0.000 1.056 345 E HN 0.291 nan 8.360 nan 0.000 0.404 346 R N 4.450 124.972 120.500 0.035 0.000 2.490 346 R HA 0.121 4.462 4.340 0.002 0.000 0.280 346 R C -0.143 176.181 176.300 0.041 0.000 1.077 346 R CA -0.535 55.582 56.100 0.028 0.000 1.065 346 R CB 0.455 30.757 30.300 0.003 0.000 1.003 346 R HN 0.392 nan 8.270 nan 0.000 0.470 347 K N -0.161 120.261 120.400 0.035 0.000 3.193 347 K HA -0.196 4.125 4.320 0.002 0.000 0.294 347 K C 0.610 177.232 176.600 0.037 0.000 1.185 347 K CA 1.528 57.835 56.287 0.033 0.000 0.866 347 K CB -2.197 30.316 32.500 0.022 0.000 1.227 347 K HN 0.877 nan 8.250 nan 0.000 0.467 348 I N -4.362 116.239 120.570 0.050 0.000 2.886 348 I HA 0.347 4.518 4.170 0.002 0.000 0.299 348 I C 1.912 178.051 176.117 0.037 0.000 1.044 348 I CA 0.263 61.588 61.300 0.042 0.000 1.310 348 I CB 1.537 39.565 38.000 0.046 0.000 1.441 348 I HN 0.184 nan 8.210 nan 0.000 0.578 349 S N 3.102 118.819 115.700 0.028 0.000 4.158 349 S HA -0.206 4.265 4.470 0.002 0.000 0.535 349 S C 0.384 174.999 174.600 0.024 0.000 1.843 349 S CA 1.950 60.165 58.200 0.024 0.000 4.225 349 S CB -1.832 61.384 63.200 0.026 0.000 0.460 349 S HN 2.316 nan 8.310 nan 0.000 0.454 350 G N -1.152 107.665 108.800 0.028 0.000 2.316 350 G HA2 0.481 4.442 3.960 0.002 0.000 0.296 350 G HA3 0.481 4.442 3.960 0.002 0.000 0.296 350 G C -0.369 174.547 174.900 0.027 0.000 1.399 350 G CA 0.656 45.771 45.100 0.025 0.000 0.833 350 G HN 0.931 nan 8.290 nan 0.000 0.565 351 D N -0.910 119.504 120.400 0.023 0.000 4.520 351 D HA -0.198 4.443 4.640 0.002 0.000 0.212 351 D C 0.803 177.118 176.300 0.025 0.000 0.773 351 D CA 2.586 56.599 54.000 0.023 0.000 1.822 351 D CB -1.096 39.718 40.800 0.024 0.000 1.073 351 D HN 0.864 nan 8.370 nan 0.000 0.411 352 S N -0.339 115.380 115.700 0.032 0.000 2.541 352 S HA 0.692 5.163 4.470 0.002 0.000 0.280 352 S C -0.834 173.799 174.600 0.055 0.000 1.112 352 S CA -0.928 57.294 58.200 0.037 0.000 0.925 352 S CB 1.803 65.025 63.200 0.036 0.000 1.067 352 S HN 0.368 nan 8.310 nan 0.000 0.479 353 M N 2.681 122.315 119.600 0.058 0.000 2.190 353 M HA 0.745 5.226 4.480 0.002 0.000 0.312 353 M C -1.468 174.875 176.300 0.073 0.000 0.990 353 M CA -0.837 54.522 55.300 0.099 0.000 0.927 353 M CB 0.555 33.215 32.600 0.099 0.000 1.571 353 M HN 0.564 nan 8.290 nan 0.000 0.427 354 I N 6.214 126.868 120.570 0.140 0.000 2.637 354 I HA 0.726 4.897 4.170 0.002 0.000 0.285 354 I C -2.379 173.860 176.117 0.202 0.000 1.222 354 I CA -0.508 60.835 61.300 0.071 0.000 1.067 354 I CB 1.528 39.565 38.000 0.060 0.000 1.279 354 I HN 0.687 nan 8.210 nan 0.000 0.441 355 F N 7.457 127.432 119.950 0.042 0.000 2.622 355 F HA 0.718 5.245 4.527 0.002 0.000 0.318 355 F C -0.948 174.881 175.800 0.048 0.000 1.135 355 F CA -1.187 56.836 58.000 0.038 0.000 1.015 355 F CB 0.406 39.419 39.000 0.021 0.000 1.275 355 F HN 0.364 nan 8.300 nan 0.000 0.457 356 V N 1.969 121.960 119.914 0.128 0.000 3.214 356 V HA 0.503 4.624 4.120 0.002 0.000 0.306 356 V C 0.353 176.516 176.094 0.114 0.000 1.078 356 V CA -0.420 61.921 62.300 0.069 0.000 1.077 356 V CB 1.270 33.158 31.823 0.109 0.000 1.121 356 V HN 1.002 nan 8.190 nan 0.000 0.468 357 E N 2.062 122.304 120.200 0.071 0.000 2.455 357 E HA 0.113 4.464 4.350 0.002 0.000 0.259 357 E C -0.577 176.067 176.600 0.073 0.000 1.245 357 E CA -0.087 56.359 56.400 0.077 0.000 1.013 357 E CB 0.297 30.031 29.700 0.057 0.000 0.978 357 E HN 0.807 nan 8.360 nan 0.000 0.479 358 E N -0.505 119.726 120.200 0.052 0.000 2.316 358 E HA 0.255 4.606 4.350 0.002 0.000 0.254 358 E C -1.984 174.619 176.600 0.005 0.000 0.902 358 E CA -0.522 55.880 56.400 0.003 0.000 0.801 358 E CB 1.077 30.770 29.700 -0.011 0.000 1.270 358 E HN 0.550 nan 8.360 nan 0.000 0.414 359 C N 7.196 126.508 119.300 0.020 0.000 2.492 359 C HA 0.408 4.869 4.460 0.002 0.000 0.284 359 C C -0.173 174.864 174.990 0.078 0.000 1.082 359 C CA -0.781 58.278 59.018 0.069 0.000 1.555 359 C CB -0.958 26.853 27.740 0.119 0.000 1.798 359 C HN 0.831 nan 8.230 nan 0.000 0.413 360 K N 4.914 125.307 120.400 -0.011 0.000 2.475 360 K HA -0.151 4.170 4.320 0.002 0.000 0.259 360 K C -0.471 176.183 176.600 0.090 0.000 1.029 360 K CA 1.716 57.976 56.287 -0.044 0.000 1.137 360 K CB 0.038 32.537 32.500 -0.002 0.000 0.774 360 K HN 0.984 nan 8.250 nan 0.000 0.475 361 H N 2.348 121.423 119.070 0.008 0.000 3.212 361 H HA 0.096 4.653 4.556 0.002 0.000 0.306 361 H C -2.645 172.685 175.328 0.004 0.000 1.198 361 H CA -1.487 54.564 56.048 0.005 0.000 1.532 361 H CB 0.483 30.247 29.762 0.003 0.000 2.133 361 H HN 0.345 nan 8.280 nan 0.000 0.395 362 P HA -0.222 nan 4.420 nan 0.000 0.212 362 P C 0.766 178.078 177.300 0.020 0.000 1.128 362 P CA 1.574 64.686 63.100 0.020 0.000 0.961 362 P CB 0.388 32.106 31.700 0.030 0.000 0.782 363 K N -2.028 118.402 120.400 0.050 0.000 2.520 363 K HA 0.496 4.817 4.320 0.002 0.000 0.256 363 K C 0.502 177.143 176.600 0.067 0.000 1.033 363 K CA 0.050 56.363 56.287 0.043 0.000 1.007 363 K CB 0.031 32.550 32.500 0.031 0.000 1.330 363 K HN 0.163 nan 8.250 nan 0.000 0.507 364 A N -0.708 122.138 122.820 0.043 0.000 2.930 364 A HA -0.146 4.175 4.320 0.002 0.000 0.273 364 A C 0.168 177.777 177.584 0.041 0.000 1.435 364 A CA 0.943 53.005 52.037 0.042 0.000 0.780 364 A CB -2.470 16.563 19.000 0.055 0.000 1.034 364 A HN 0.437 nan 8.150 nan 0.000 0.562 365 V N -2.369 117.559 119.914 0.023 0.000 2.881 365 V HA 0.968 5.089 4.120 0.002 0.000 0.316 365 V C 0.601 176.699 176.094 0.007 0.000 1.070 365 V CA 0.063 62.369 62.300 0.011 0.000 0.976 365 V CB 1.585 33.402 31.823 -0.011 0.000 1.038 365 V HN 1.460 nan 8.190 nan 0.000 0.446 366 T N 0.463 115.022 114.554 0.008 0.000 2.771 366 T HA 0.687 5.038 4.350 0.002 0.000 0.290 366 T C -0.180 174.520 174.700 -0.001 0.000 1.005 366 T CA -0.448 61.657 62.100 0.008 0.000 0.944 366 T CB 1.079 69.959 68.868 0.020 0.000 1.147 366 T HN 1.294 nan 8.240 nan 0.000 0.534 367 M N 2.547 122.146 119.600 -0.002 0.000 2.400 367 M HA 0.459 4.940 4.480 0.002 0.000 0.192 367 M C -2.243 174.051 176.300 -0.010 0.000 0.977 367 M CA -1.322 53.972 55.300 -0.010 0.000 0.965 367 M CB 0.567 33.161 32.600 -0.010 0.000 2.816 367 M HN 0.868 nan 8.290 nan 0.000 0.413 368 L N 2.712 123.926 121.223 -0.015 0.000 2.612 368 L HA 0.925 5.266 4.340 0.002 0.000 0.256 368 L C -1.978 174.875 176.870 -0.028 0.000 0.949 368 L CA -0.716 54.115 54.840 -0.015 0.000 0.867 368 L CB 1.176 43.233 42.059 -0.003 0.000 1.417 368 L HN 0.680 nan 8.230 nan 0.000 0.414 369 I N 1.060 121.614 120.570 -0.027 0.000 3.229 369 I HA 0.476 4.647 4.170 0.002 0.000 0.313 369 I C 1.369 177.470 176.117 -0.027 0.000 1.317 369 I CA -0.400 60.876 61.300 -0.039 0.000 0.940 369 I CB 2.026 39.996 38.000 -0.051 0.000 1.315 369 I HN 0.860 nan 8.210 nan 0.000 0.484 370 R N 2.305 122.788 120.500 -0.030 0.000 2.133 370 R HA -0.130 4.211 4.340 0.002 0.000 0.247 370 R C 1.448 177.741 176.300 -0.013 0.000 1.151 370 R CA 2.229 58.318 56.100 -0.018 0.000 0.971 370 R CB -0.912 29.376 30.300 -0.020 0.000 0.866 370 R HN 1.025 nan 8.270 nan 0.000 0.447 371 G N -0.213 108.577 108.800 -0.017 0.000 2.999 371 G HA2 -0.441 3.520 3.960 0.002 0.000 0.335 371 G HA3 -0.441 3.520 3.960 0.002 0.000 0.335 371 G C 0.250 175.146 174.900 -0.007 0.000 1.346 371 G CA 1.829 46.921 45.100 -0.013 0.000 1.351 371 G HN 0.550 nan 8.290 nan 0.000 0.902 372 T N -0.885 113.667 114.554 -0.003 0.000 2.841 372 T HA 0.587 4.938 4.350 0.002 0.000 0.296 372 T C -0.245 174.460 174.700 0.009 0.000 1.166 372 T CA 0.009 62.111 62.100 0.003 0.000 1.007 372 T CB 1.681 70.552 68.868 0.005 0.000 1.253 372 T HN 0.570 nan 8.240 nan 0.000 0.511 373 T N 1.296 115.861 114.554 0.018 0.000 2.898 373 T HA 0.174 4.525 4.350 0.002 0.000 0.301 373 T C 1.495 176.217 174.700 0.037 0.000 1.049 373 T CA -0.489 61.628 62.100 0.029 0.000 1.095 373 T CB 0.934 69.825 68.868 0.038 0.000 0.976 373 T HN 0.800 nan 8.240 nan 0.000 0.539 374 E N 0.930 121.155 120.200 0.042 0.000 2.160 374 E HA -0.377 3.974 4.350 0.002 0.000 0.237 374 E C 1.552 178.127 176.600 -0.040 0.000 1.069 374 E CA 2.382 58.788 56.400 0.011 0.000 0.950 374 E CB -0.219 29.506 29.700 0.042 0.000 0.832 374 E HN 0.757 nan 8.360 nan 0.000 0.496 375 H N -1.049 118.023 119.070 0.003 0.000 2.357 375 H HA -0.055 4.502 4.556 0.002 0.000 0.301 375 H C 1.974 177.303 175.328 0.002 0.000 1.082 375 H CA 1.295 57.345 56.048 0.003 0.000 1.342 375 H CB -0.223 29.541 29.762 0.003 0.000 1.389 375 H HN 0.172 nan 8.280 nan 0.000 0.511 376 V N 0.054 120.033 119.914 0.108 0.000 2.548 376 V HA -0.119 4.002 4.120 0.002 0.000 0.249 376 V C 1.958 178.067 176.094 0.025 0.000 1.055 376 V CA 1.401 63.735 62.300 0.056 0.000 1.065 376 V CB -0.375 31.475 31.823 0.045 0.000 0.681 376 V HN 0.357 nan 8.190 nan 0.000 0.462 377 I N 0.291 120.869 120.570 0.013 0.000 2.480 377 I HA 0.026 4.197 4.170 0.002 0.000 0.251 377 I C 2.197 178.300 176.117 -0.024 0.000 1.124 377 I CA 1.802 63.099 61.300 -0.005 0.000 1.444 377 I CB -0.344 37.652 38.000 -0.006 0.000 1.098 377 I HN 0.465 nan 8.210 nan 0.000 0.428 378 E N 0.881 121.050 120.200 -0.051 0.000 2.086 378 E HA -0.290 4.061 4.350 0.002 0.000 0.205 378 E C 2.023 178.597 176.600 -0.044 0.000 1.027 378 E CA 2.059 58.414 56.400 -0.075 0.000 0.830 378 E CB -0.167 29.443 29.700 -0.150 0.000 0.751 378 E HN 0.443 nan 8.360 nan 0.000 0.456 379 E N -0.426 119.756 120.200 -0.029 0.000 2.072 379 E HA -0.107 4.244 4.350 0.002 0.000 0.191 379 E C 2.324 178.918 176.600 -0.010 0.000 0.985 379 E CA 1.506 57.898 56.400 -0.015 0.000 0.801 379 E CB -0.420 29.278 29.700 -0.003 0.000 0.750 379 E HN 0.457 nan 8.360 nan 0.000 0.452 380 V N -0.679 119.230 119.914 -0.008 0.000 2.667 380 V HA 0.019 4.140 4.120 0.002 0.000 0.252 380 V C 2.324 178.412 176.094 -0.010 0.000 1.065 380 V CA 1.436 63.733 62.300 -0.006 0.000 1.083 380 V CB -0.980 30.841 31.823 -0.004 0.000 0.692 380 V HN 0.118 nan 8.190 nan 0.000 0.468 381 A N 2.382 125.194 122.820 -0.014 0.000 1.898 381 A HA -0.142 4.179 4.320 0.002 0.000 0.216 381 A C 2.499 180.075 177.584 -0.014 0.000 1.181 381 A CA 1.932 53.960 52.037 -0.015 0.000 0.620 381 A CB -0.495 18.493 19.000 -0.020 0.000 0.819 381 A HN 0.722 nan 8.150 nan 0.000 0.442 382 R N -0.580 119.911 120.500 -0.015 0.000 2.062 382 R HA 0.157 4.498 4.340 0.002 0.000 0.226 382 R C 2.225 178.520 176.300 -0.009 0.000 1.125 382 R CA 1.335 57.427 56.100 -0.013 0.000 0.966 382 R CB -0.858 29.432 30.300 -0.015 0.000 0.861 382 R HN 0.266 nan 8.270 nan 0.000 0.433 383 A N 1.655 124.470 122.820 -0.008 0.000 1.940 383 A HA -0.115 4.206 4.320 0.002 0.000 0.219 383 A C 2.346 179.927 177.584 -0.005 0.000 1.176 383 A CA 1.671 53.705 52.037 -0.005 0.000 0.631 383 A CB -0.690 18.308 19.000 -0.004 0.000 0.814 383 A HN 0.243 nan 8.150 nan 0.000 0.446 384 V N 0.063 119.973 119.914 -0.006 0.000 2.667 384 V HA -0.152 3.969 4.120 0.002 0.000 0.252 384 V C 2.066 178.156 176.094 -0.006 0.000 1.065 384 V CA 2.549 64.845 62.300 -0.007 0.000 1.083 384 V CB -0.348 31.470 31.823 -0.008 0.000 0.692 384 V HN 0.663 nan 8.190 nan 0.000 0.468 385 D N -0.211 120.185 120.400 -0.007 0.000 2.137 385 D HA -0.174 4.467 4.640 0.002 0.000 0.202 385 D C 1.843 178.141 176.300 -0.004 0.000 0.970 385 D CA 1.520 55.516 54.000 -0.006 0.000 0.837 385 D CB -0.054 40.742 40.800 -0.007 0.000 0.981 385 D HN 0.609 nan 8.370 nan 0.000 0.475 386 D N -0.366 120.032 120.400 -0.004 0.000 2.221 386 D HA -0.092 4.549 4.640 0.002 0.000 0.204 386 D C 1.861 178.160 176.300 -0.002 0.000 0.982 386 D CA 1.395 55.393 54.000 -0.002 0.000 0.857 386 D CB 0.029 40.828 40.800 -0.002 0.000 0.934 386 D HN 0.204 nan 8.370 nan 0.000 0.475 387 A N -0.400 122.419 122.820 -0.003 0.000 1.929 387 A HA -0.047 4.274 4.320 0.002 0.000 0.216 387 A C 2.326 179.908 177.584 -0.003 0.000 1.176 387 A CA 1.140 53.175 52.037 -0.003 0.000 0.628 387 A CB -0.674 18.324 19.000 -0.003 0.000 0.816 387 A HN 0.248 nan 8.150 nan 0.000 0.444 388 V N -0.483 119.428 119.914 -0.004 0.000 2.719 388 V HA 0.025 4.146 4.120 0.002 0.000 0.252 388 V C 2.263 178.356 176.094 -0.003 0.000 1.065 388 V CA 1.991 64.289 62.300 -0.004 0.000 1.086 388 V CB -0.223 31.597 31.823 -0.005 0.000 0.700 388 V HN 0.534 nan 8.190 nan 0.000 0.467 389 G N -0.323 108.476 108.800 -0.002 0.000 2.408 389 G HA2 -0.115 3.846 3.960 0.002 0.000 0.213 389 G HA3 -0.115 3.846 3.960 0.002 0.000 0.213 389 G C 1.668 176.568 174.900 -0.001 0.000 1.177 389 G CA 1.103 46.202 45.100 -0.001 0.000 0.802 389 G HN 0.588 nan 8.290 nan 0.000 0.533 390 V N -0.425 119.489 119.914 -0.000 0.000 2.407 390 V HA -0.120 4.001 4.120 0.002 0.000 0.248 390 V C 2.613 178.708 176.094 0.001 0.000 1.055 390 V CA 1.786 64.087 62.300 0.001 0.000 1.049 390 V CB -0.813 31.011 31.823 0.002 0.000 0.662 390 V HN 0.112 nan 8.190 nan 0.000 0.455 391 V N 1.868 121.782 119.914 0.000 0.000 2.515 391 V HA -0.052 4.069 4.120 0.002 0.000 0.250 391 V C 2.936 179.030 176.094 0.000 0.000 1.058 391 V CA 2.077 64.377 62.300 0.000 0.000 1.064 391 V CB -1.462 30.361 31.823 -0.000 0.000 0.675 391 V HN 0.659 nan 8.190 nan 0.000 0.461 392 G N -1.177 107.623 108.800 -0.000 0.000 2.422 392 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 392 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 392 G C 1.694 176.594 174.900 0.000 0.000 1.146 392 G CA 1.314 46.414 45.100 -0.000 0.000 0.769 392 G HN 0.544 nan 8.290 nan 0.000 0.547 393 C N 0.435 119.735 119.300 0.000 0.000 2.476 393 C HA 0.028 4.489 4.460 0.002 0.000 0.278 393 C C 3.231 178.221 174.990 0.001 0.000 1.274 393 C CA 1.517 60.535 59.018 0.001 0.000 1.713 393 C CB -0.857 26.883 27.740 0.001 0.000 2.039 393 C HN 0.432 nan 8.230 nan 0.000 0.484 394 T N 2.556 117.111 114.554 0.001 0.000 2.896 394 T HA -0.079 4.272 4.350 0.002 0.000 0.263 394 T C 1.509 176.210 174.700 0.001 0.000 1.050 394 T CA 1.439 63.540 62.100 0.002 0.000 1.140 394 T CB -0.426 68.443 68.868 0.002 0.000 0.877 394 T HN 0.634 nan 8.240 nan 0.000 0.457 395 I N 1.079 121.649 120.570 0.001 0.000 2.597 395 I HA -0.079 4.092 4.170 0.002 0.000 0.262 395 I C 1.025 177.143 176.117 0.001 0.000 1.194 395 I CA 1.069 62.370 61.300 0.001 0.000 1.437 395 I CB -0.818 37.182 38.000 0.001 0.000 1.096 395 I HN -0.033 nan 8.210 nan 0.000 0.451 396 E N 2.432 122.633 120.200 0.001 0.000 1.964 396 E HA 0.219 4.570 4.350 0.002 0.000 0.264 396 E C -0.028 176.572 176.600 0.001 0.000 1.120 396 E CA 0.030 56.431 56.400 0.001 0.000 1.061 396 E CB -0.813 28.888 29.700 0.001 0.000 1.190 396 E HN 0.668 nan 8.360 nan 0.000 0.459 397 D N 1.605 122.005 120.400 0.001 0.000 7.980 397 D HA -0.226 4.415 4.640 0.002 0.000 0.340 397 D C 0.878 177.179 176.300 0.001 0.000 2.772 397 D CA 1.371 55.372 54.000 0.001 0.000 1.761 397 D CB -0.801 39.999 40.800 0.001 0.000 1.180 397 D HN 0.761 nan 8.370 nan 0.000 1.248 398 G N -0.865 107.935 108.800 0.001 0.000 2.184 398 G HA2 -0.262 3.699 3.960 0.002 0.000 0.264 398 G HA3 -0.262 3.699 3.960 0.002 0.000 0.264 398 G C 0.139 175.040 174.900 0.001 0.000 0.975 398 G CA 1.217 46.317 45.100 0.001 0.000 0.642 398 G HN 1.077 nan 8.290 nan 0.000 0.536 399 R N -0.472 120.029 120.500 0.002 0.000 2.621 399 R HA 0.846 5.187 4.340 0.002 0.000 0.284 399 R C -0.568 175.734 176.300 0.004 0.000 0.998 399 R CA -0.900 55.202 56.100 0.003 0.000 0.895 399 R CB 1.727 32.028 30.300 0.003 0.000 1.195 399 R HN 0.822 nan 8.270 nan 0.000 0.450 400 I N 1.654 122.227 120.570 0.005 0.000 2.622 400 I HA 0.668 4.839 4.170 0.002 0.000 0.283 400 I C -1.724 174.398 176.117 0.009 0.000 1.202 400 I CA -0.807 60.496 61.300 0.006 0.000 1.075 400 I CB 1.606 39.609 38.000 0.005 0.000 1.274 400 I HN 0.616 nan 8.210 nan 0.000 0.450 401 V N 5.421 125.341 119.914 0.010 0.000 2.848 401 V HA 0.284 4.405 4.120 0.002 0.000 0.252 401 V C -0.805 175.298 176.094 0.014 0.000 1.760 401 V CA -0.324 61.984 62.300 0.014 0.000 0.901 401 V CB 2.210 34.041 31.823 0.015 0.000 1.324 401 V HN 0.823 nan 8.190 nan 0.000 0.464 402 S N 4.567 120.278 115.700 0.018 0.000 2.549 402 S HA 0.661 5.132 4.470 0.002 0.000 0.283 402 S C 0.449 175.059 174.600 0.017 0.000 1.320 402 S CA 0.315 58.526 58.200 0.018 0.000 1.058 402 S CB 1.287 64.501 63.200 0.022 0.000 0.882 402 S HN 1.445 nan 8.310 nan 0.000 0.498 403 G N 0.681 109.489 108.800 0.013 0.000 2.552 403 G HA2 0.702 4.663 3.960 0.002 0.000 0.324 403 G HA3 0.702 4.663 3.960 0.002 0.000 0.324 403 G C 0.438 175.343 174.900 0.008 0.000 1.217 403 G CA -0.228 44.878 45.100 0.010 0.000 0.989 403 G HN 1.117 nan 8.290 nan 0.000 0.490 404 G N -0.695 108.108 108.800 0.005 0.000 2.622 404 G HA2 0.303 4.264 3.960 0.002 0.000 0.272 404 G HA3 0.303 4.264 3.960 0.002 0.000 0.272 404 G C 1.276 176.176 174.900 0.000 0.000 1.308 404 G CA 0.930 46.031 45.100 0.001 0.000 0.919 404 G HN 2.554 nan 8.290 nan 0.000 0.565 405 G N -1.932 106.868 108.800 -0.000 0.000 2.356 405 G HA2 0.184 4.145 3.960 0.002 0.000 0.296 405 G HA3 0.184 4.145 3.960 0.002 0.000 0.296 405 G C 1.556 176.450 174.900 -0.011 0.000 1.022 405 G CA 1.769 46.870 45.100 0.000 0.000 0.961 405 G HN 2.908 nan 8.290 nan 0.000 0.510 406 S N -4.110 111.577 115.700 -0.022 0.000 3.358 406 S HA -0.352 4.119 4.470 0.002 0.000 0.309 406 S C 2.101 176.660 174.600 -0.068 0.000 1.247 406 S CA 2.454 60.627 58.200 -0.046 0.000 0.961 406 S CB -2.667 60.500 63.200 -0.054 0.000 1.074 406 S HN 2.452 nan 8.310 nan 0.000 0.625 407 T N -1.280 113.252 114.554 -0.037 0.000 2.869 407 T HA -0.152 4.199 4.350 0.002 0.000 0.270 407 T C 1.395 176.067 174.700 -0.047 0.000 1.082 407 T CA 1.409 63.492 62.100 -0.028 0.000 1.123 407 T CB -0.509 68.364 68.868 0.009 0.000 0.856 407 T HN 0.789 nan 8.240 nan 0.000 0.499 408 E N 0.497 120.671 120.200 -0.043 0.000 2.051 408 E HA -0.079 4.272 4.350 0.002 0.000 0.189 408 E C 2.295 178.857 176.600 -0.062 0.000 0.979 408 E CA 0.819 57.197 56.400 -0.036 0.000 0.803 408 E CB -0.230 29.457 29.700 -0.022 0.000 0.761 408 E HN 0.335 nan 8.360 nan 0.000 0.451 409 V N 1.505 121.368 119.914 -0.085 0.000 2.370 409 V HA -0.235 3.886 4.120 0.002 0.000 0.252 409 V C 1.685 177.701 176.094 -0.129 0.000 1.068 409 V CA 2.265 64.506 62.300 -0.099 0.000 1.061 409 V CB -0.210 31.552 31.823 -0.102 0.000 0.656 409 V HN 0.300 nan 8.190 nan 0.000 0.455 410 E N -0.548 119.518 120.200 -0.222 0.000 2.460 410 E HA 0.059 4.410 4.350 0.002 0.000 0.200 410 E C 1.997 178.554 176.600 -0.073 0.000 1.011 410 E CA 0.380 56.630 56.400 -0.251 0.000 0.912 410 E CB -0.010 29.187 29.700 -0.837 0.000 0.953 410 E HN 0.606 nan 8.360 nan 0.000 0.494 411 L N 1.240 122.433 121.223 -0.050 0.000 2.083 411 L HA -0.104 4.237 4.340 0.002 0.000 0.209 411 L C 1.862 178.742 176.870 0.017 0.000 1.083 411 L CA 2.210 57.058 54.840 0.012 0.000 0.752 411 L CB -1.321 40.742 42.059 0.007 0.000 0.899 411 L HN -0.030 nan 8.230 nan 0.000 0.433 412 S N 1.444 117.143 115.700 -0.002 0.000 2.428 412 S HA -0.197 4.274 4.470 0.002 0.000 0.230 412 S C 2.001 176.612 174.600 0.020 0.000 1.014 412 S CA 1.337 59.543 58.200 0.010 0.000 0.957 412 S CB -0.772 62.422 63.200 -0.009 0.000 0.784 412 S HN 0.682 nan 8.310 nan 0.000 0.499 413 M N 2.369 121.976 119.600 0.012 0.000 2.296 413 M HA 0.208 4.689 4.480 0.002 0.000 0.265 413 M C 1.708 178.042 176.300 0.058 0.000 1.064 413 M CA 1.763 57.081 55.300 0.030 0.000 1.109 413 M CB -0.755 31.864 32.600 0.032 0.000 1.396 413 M HN 0.176 nan 8.290 nan 0.000 0.430 414 K N 0.799 121.240 120.400 0.068 0.000 2.097 414 K HA -0.001 4.320 4.320 0.002 0.000 0.205 414 K C 1.533 178.193 176.600 0.100 0.000 1.050 414 K CA 1.464 57.801 56.287 0.085 0.000 0.938 414 K CB -0.652 31.896 32.500 0.080 0.000 0.718 414 K HN 0.389 nan 8.250 nan 0.000 0.442 415 L N 1.246 122.516 121.223 0.078 0.000 2.093 415 L HA 0.061 4.402 4.340 0.002 0.000 0.208 415 L C 2.579 179.518 176.870 0.116 0.000 1.085 415 L CA 1.643 56.536 54.840 0.088 0.000 0.755 415 L CB -0.964 41.132 42.059 0.061 0.000 0.904 415 L HN 0.288 nan 8.230 nan 0.000 0.435 416 R N -0.279 120.270 120.500 0.083 0.000 2.115 416 R HA -0.167 4.174 4.340 0.002 0.000 0.226 416 R C 2.144 178.487 176.300 0.072 0.000 1.100 416 R CA 1.070 57.212 56.100 0.070 0.000 0.980 416 R CB 0.180 30.505 30.300 0.041 0.000 0.875 416 R HN 0.327 nan 8.270 nan 0.000 0.445 417 E N -0.393 119.856 120.200 0.081 0.000 2.072 417 E HA -0.214 4.137 4.350 0.002 0.000 0.190 417 E C 1.591 178.234 176.600 0.072 0.000 0.982 417 E CA 1.092 57.532 56.400 0.066 0.000 0.803 417 E CB -0.390 29.352 29.700 0.070 0.000 0.755 417 E HN 0.392 nan 8.360 nan 0.000 0.453 418 Y N 0.295 120.605 120.300 0.016 0.000 2.403 418 Y HA -0.107 4.444 4.550 0.002 0.000 0.291 418 Y C 1.830 177.738 175.900 0.014 0.000 1.143 418 Y CA 1.143 59.252 58.100 0.014 0.000 1.257 418 Y CB -0.346 38.121 38.460 0.012 0.000 0.984 418 Y HN 0.149 nan 8.280 nan 0.000 0.550 419 A N -0.101 122.762 122.820 0.072 0.000 2.234 419 A HA -0.226 4.095 4.320 0.002 0.000 0.216 419 A C 1.960 179.496 177.584 -0.081 0.000 1.167 419 A CA 1.560 53.610 52.037 0.022 0.000 0.698 419 A CB -0.755 18.276 19.000 0.051 0.000 0.779 419 A HN 0.602 nan 8.150 nan 0.000 0.475 420 E N 0.356 120.475 120.200 -0.135 0.000 2.118 420 E HA -0.053 4.298 4.350 0.002 0.000 0.195 420 E C 1.298 177.780 176.600 -0.196 0.000 0.992 420 E CA 0.807 57.125 56.400 -0.138 0.000 0.804 420 E CB -0.456 29.164 29.700 -0.133 0.000 0.741 420 E HN 0.462 nan 8.360 nan 0.000 0.458 421 G N 1.204 109.779 108.800 -0.375 0.000 2.367 421 G HA2 -0.003 3.958 3.960 0.002 0.000 0.282 421 G HA3 -0.003 3.958 3.960 0.002 0.000 0.282 421 G C 0.817 175.617 174.900 -0.166 0.000 1.140 421 G CA -0.171 44.716 45.100 -0.354 0.000 1.088 421 G HN 0.396 nan 8.290 nan 0.000 0.431 422 I N 1.883 122.396 120.570 -0.096 0.000 2.315 422 I HA -0.125 4.046 4.170 0.002 0.000 0.251 422 I C 0.652 176.761 176.117 -0.013 0.000 1.125 422 I CA 1.022 62.296 61.300 -0.043 0.000 1.392 422 I CB 0.220 38.202 38.000 -0.030 0.000 1.065 422 I HN 0.278 nan 8.210 nan 0.000 0.424 423 S N 0.313 116.011 115.700 -0.005 0.000 2.596 423 S HA 0.664 5.135 4.470 0.002 0.000 0.318 423 S C -0.065 174.565 174.600 0.051 0.000 1.097 423 S CA -0.295 57.919 58.200 0.023 0.000 1.080 423 S CB 1.627 64.838 63.200 0.019 0.000 0.991 423 S HN 0.424 nan 8.310 nan 0.000 0.471 424 G N 2.181 111.016 108.800 0.058 0.000 3.846 424 G HA2 0.478 4.439 3.960 0.002 0.000 0.281 424 G HA3 0.478 4.439 3.960 0.002 0.000 0.281 424 G C -0.035 174.901 174.900 0.060 0.000 1.384 424 G CA -0.337 44.805 45.100 0.070 0.000 0.641 424 G HN 0.648 nan 8.290 nan 0.000 0.458 425 R N -0.013 120.516 120.500 0.049 0.000 2.376 425 R HA -0.249 4.092 4.340 0.002 0.000 0.082 425 R C 0.770 177.095 176.300 0.041 0.000 0.917 425 R CA 2.750 58.879 56.100 0.048 0.000 1.718 425 R CB -1.308 29.028 30.300 0.059 0.000 0.497 425 R HN 0.590 nan 8.270 nan 0.000 0.695 426 E N -1.740 118.486 120.200 0.044 0.000 2.384 426 E HA 0.025 4.376 4.350 0.002 0.000 0.274 426 E C 1.411 178.034 176.600 0.039 0.000 1.095 426 E CA 0.731 57.151 56.400 0.034 0.000 1.979 426 E CB -0.946 28.772 29.700 0.030 0.000 2.946 426 E HN 0.353 nan 8.360 nan 0.000 1.059 427 Q N 1.261 121.088 119.800 0.045 0.000 2.268 427 Q HA -0.004 4.337 4.340 0.002 0.000 0.210 427 Q C 0.531 176.566 176.000 0.059 0.000 0.988 427 Q CA 1.855 57.687 55.803 0.049 0.000 0.883 427 Q CB -0.393 28.379 28.738 0.057 0.000 0.911 427 Q HN 0.361 nan 8.270 nan 0.000 0.430 428 L N -1.561 119.702 121.223 0.067 0.000 3.632 428 L HA -0.313 4.028 4.340 0.002 0.000 0.510 428 L C 0.778 177.705 176.870 0.095 0.000 1.299 428 L CA 0.064 54.953 54.840 0.082 0.000 0.829 428 L CB -1.323 40.781 42.059 0.075 0.000 1.559 428 L HN 0.302 nan 8.230 nan 0.000 0.857 429 A N -0.563 122.323 122.820 0.109 0.000 2.186 429 A HA -0.046 4.275 4.320 0.002 0.000 0.219 429 A C 1.781 179.457 177.584 0.154 0.000 1.159 429 A CA 1.712 53.834 52.037 0.142 0.000 0.680 429 A CB -0.221 18.885 19.000 0.176 0.000 0.787 429 A HN 0.494 nan 8.150 nan 0.000 0.467 430 V N 0.148 120.129 119.914 0.111 0.000 2.358 430 V HA -0.214 3.907 4.120 0.002 0.000 0.246 430 V C 2.630 178.784 176.094 0.099 0.000 1.047 430 V CA 2.066 64.399 62.300 0.055 0.000 1.035 430 V CB -0.855 31.006 31.823 0.064 0.000 0.658 430 V HN 0.744 nan 8.190 nan 0.000 0.452 431 R N 1.079 121.644 120.500 0.108 0.000 2.062 431 R HA -0.031 4.310 4.340 0.002 0.000 0.226 431 R C 2.296 178.644 176.300 0.081 0.000 1.125 431 R CA 1.621 57.779 56.100 0.096 0.000 0.966 431 R CB -0.545 29.804 30.300 0.082 0.000 0.861 431 R HN 0.412 nan 8.270 nan 0.000 0.433 432 A N 0.656 123.525 122.820 0.082 0.000 1.978 432 A HA -0.196 4.125 4.320 0.002 0.000 0.220 432 A C 1.993 179.600 177.584 0.039 0.000 1.170 432 A CA 1.358 53.430 52.037 0.057 0.000 0.636 432 A CB -0.780 18.263 19.000 0.072 0.000 0.810 432 A HN 0.557 nan 8.150 nan 0.000 0.448 433 F N 0.613 120.520 119.950 -0.071 0.000 2.128 433 F HA 0.076 4.604 4.527 0.002 0.000 0.295 433 F C 2.513 178.234 175.800 -0.131 0.000 1.100 433 F CA 1.096 59.004 58.000 -0.154 0.000 1.260 433 F CB -0.350 38.422 39.000 -0.379 0.000 1.009 433 F HN 0.252 nan 8.300 nan 0.000 0.476 434 A N 0.189 123.097 122.820 0.147 0.000 1.927 434 A HA -0.341 3.980 4.320 0.002 0.000 0.220 434 A C 1.966 179.514 177.584 -0.060 0.000 1.185 434 A CA 2.273 54.355 52.037 0.075 0.000 0.639 434 A CB -1.401 17.648 19.000 0.083 0.000 0.820 434 A HN 0.548 nan 8.150 nan 0.000 0.451 435 D N -0.104 120.258 120.400 -0.063 0.000 2.149 435 D HA -0.135 4.506 4.640 0.002 0.000 0.194 435 D C 1.961 178.175 176.300 -0.144 0.000 1.001 435 D CA 2.005 55.958 54.000 -0.079 0.000 0.849 435 D CB -0.307 40.460 40.800 -0.055 0.000 0.939 435 D HN 0.383 nan 8.370 nan 0.000 0.449 436 A N 0.068 122.731 122.820 -0.262 0.000 1.897 436 A HA -0.012 4.309 4.320 0.002 0.000 0.215 436 A C 2.513 179.906 177.584 -0.318 0.000 1.181 436 A CA 0.806 52.644 52.037 -0.332 0.000 0.620 436 A CB -0.818 17.872 19.000 -0.517 0.000 0.821 436 A HN 0.376 nan 8.150 nan 0.000 0.443 437 L N -0.901 120.105 121.223 -0.361 0.000 2.353 437 L HA -0.180 4.161 4.340 0.002 0.000 0.220 437 L C 2.319 179.126 176.870 -0.104 0.000 1.133 437 L CA 1.265 55.996 54.840 -0.182 0.000 0.798 437 L CB -0.214 41.823 42.059 -0.037 0.000 0.922 437 L HN 0.486 nan 8.230 nan 0.000 0.445 438 E N -1.076 119.059 120.200 -0.108 0.000 2.216 438 E HA -0.123 4.229 4.350 0.002 0.000 0.192 438 E C 2.099 178.654 176.600 -0.076 0.000 0.973 438 E CA 0.811 57.165 56.400 -0.076 0.000 0.851 438 E CB 0.292 29.955 29.700 -0.062 0.000 0.804 438 E HN 0.380 nan 8.360 nan 0.000 0.477 439 V N -0.710 119.148 119.914 -0.094 0.000 2.719 439 V HA -0.111 4.010 4.120 0.002 0.000 0.252 439 V C 1.849 177.899 176.094 -0.072 0.000 1.065 439 V CA 0.822 63.075 62.300 -0.079 0.000 1.086 439 V CB -0.327 31.445 31.823 -0.085 0.000 0.700 439 V HN 0.124 nan 8.190 nan 0.000 0.467 440 I N 1.346 121.864 120.570 -0.086 0.000 2.202 440 I HA -0.019 4.152 4.170 0.002 0.000 0.242 440 I C 0.312 176.402 176.117 -0.045 0.000 1.091 440 I CA 1.307 62.567 61.300 -0.065 0.000 1.368 440 I CB -2.816 35.140 38.000 -0.073 0.000 1.058 440 I HN 0.342 nan 8.210 nan 0.000 0.410 441 P HA -0.181 nan 4.420 nan 0.000 0.222 441 P C 1.527 178.809 177.300 -0.030 0.000 1.142 441 P CA 1.411 64.491 63.100 -0.034 0.000 0.788 441 P CB -0.103 31.573 31.700 -0.039 0.000 0.767 442 R N 0.694 121.173 120.500 -0.035 0.000 2.127 442 R HA -0.034 4.307 4.340 0.002 0.000 0.217 442 R C 2.188 178.473 176.300 -0.025 0.000 1.074 442 R CA 1.952 58.035 56.100 -0.029 0.000 0.991 442 R CB -1.929 28.351 30.300 -0.033 0.000 0.895 442 R HN 0.198 nan 8.270 nan 0.000 0.450 443 T N -0.557 113.981 114.554 -0.028 0.000 2.881 443 T HA -0.100 4.251 4.350 0.002 0.000 0.270 443 T C 1.804 176.495 174.700 -0.015 0.000 1.068 443 T CA 1.079 63.166 62.100 -0.022 0.000 1.131 443 T CB -0.371 68.483 68.868 -0.025 0.000 0.871 443 T HN 0.171 nan 8.240 nan 0.000 0.479 444 L N 1.766 122.980 121.223 -0.015 0.000 1.994 444 L HA 0.006 4.347 4.340 0.002 0.000 0.208 444 L C 2.919 179.785 176.870 -0.007 0.000 1.071 444 L CA 2.334 57.168 54.840 -0.009 0.000 0.745 444 L CB -1.770 40.283 42.059 -0.010 0.000 0.892 444 L HN 0.426 nan 8.230 nan 0.000 0.431 445 A N -0.351 122.464 122.820 -0.009 0.000 2.030 445 A HA -0.423 3.898 4.320 0.002 0.000 0.226 445 A C 1.685 179.267 177.584 -0.003 0.000 1.282 445 A CA 3.192 55.225 52.037 -0.006 0.000 0.691 445 A CB -0.673 18.321 19.000 -0.010 0.000 0.829 445 A HN 0.812 nan 8.150 nan 0.000 0.497 446 E N -3.984 116.213 120.200 -0.004 0.000 4.277 446 E HA -0.426 3.925 4.350 0.002 0.000 0.189 446 E C 1.065 177.664 176.600 -0.002 0.000 1.264 446 E CA 1.985 58.384 56.400 -0.002 0.000 2.321 446 E CB -1.447 28.253 29.700 0.001 0.000 1.841 446 E HN 0.626 nan 8.360 nan 0.000 0.373 447 N N -0.865 117.834 118.700 -0.001 0.000 2.707 447 N HA 0.273 5.014 4.740 0.002 0.000 0.330 447 N C 0.419 175.928 175.510 -0.002 0.000 0.667 447 N CA 2.577 55.626 53.050 -0.002 0.000 1.417 447 N CB 0.227 38.714 38.487 -0.000 0.000 1.416 447 N HN 0.864 nan 8.380 nan 0.000 1.551 448 A N -0.148 122.673 122.820 0.001 0.000 5.277 448 A HA -0.207 4.114 4.320 0.002 0.000 0.304 448 A C 1.620 179.202 177.584 -0.004 0.000 1.976 448 A CA 2.420 54.457 52.037 0.001 0.000 0.715 448 A CB -2.324 16.675 19.000 -0.002 0.000 1.275 448 A HN 0.816 nan 8.150 nan 0.000 0.367 449 G N -0.914 107.881 108.800 -0.008 0.000 2.981 449 G HA2 0.320 4.281 3.960 0.002 0.000 0.199 449 G HA3 0.320 4.281 3.960 0.002 0.000 0.199 449 G C 0.509 175.404 174.900 -0.008 0.000 1.434 449 G CA 2.178 47.272 45.100 -0.010 0.000 0.800 449 G HN 1.962 nan 8.290 nan 0.000 0.702 450 L N -1.280 119.939 121.223 -0.008 0.000 2.505 450 L HA 0.466 4.807 4.340 0.002 0.000 0.259 450 L C -0.032 176.834 176.870 -0.008 0.000 0.952 450 L CA 0.280 55.116 54.840 -0.007 0.000 0.840 450 L CB 1.723 43.779 42.059 -0.007 0.000 1.358 450 L HN 0.661 nan 8.230 nan 0.000 0.409 451 D N 2.110 122.505 120.400 -0.007 0.000 3.845 451 D HA -0.146 4.495 4.640 0.002 0.000 0.144 451 D C -0.427 175.867 176.300 -0.010 0.000 0.889 451 D CA 2.406 56.401 54.000 -0.008 0.000 1.096 451 D CB -0.844 39.951 40.800 -0.009 0.000 0.515 451 D HN 1.402 nan 8.370 nan 0.000 0.525 452 A N -2.226 120.587 122.820 -0.011 0.000 3.269 452 A HA 0.556 4.877 4.320 0.002 0.000 0.296 452 A C 0.727 178.303 177.584 -0.014 0.000 1.061 452 A CA 0.530 52.560 52.037 -0.013 0.000 0.577 452 A CB -0.095 18.896 19.000 -0.014 0.000 1.557 452 A HN 1.345 nan 8.150 nan 0.000 0.712 453 I N -0.738 119.822 120.570 -0.016 0.000 4.063 453 I HA -0.235 3.936 4.170 0.002 0.000 0.156 453 I C 1.398 177.507 176.117 -0.014 0.000 1.137 453 I CA 2.189 63.479 61.300 -0.016 0.000 1.255 453 I CB -1.049 36.942 38.000 -0.016 0.000 1.568 453 I HN 1.015 nan 8.210 nan 0.000 0.223 454 E N 1.326 121.519 120.200 -0.013 0.000 2.072 454 E HA -0.162 4.189 4.350 0.002 0.000 0.191 454 E C 2.102 178.696 176.600 -0.011 0.000 0.985 454 E CA 1.929 58.322 56.400 -0.012 0.000 0.801 454 E CB -0.129 29.564 29.700 -0.012 0.000 0.750 454 E HN 0.793 nan 8.360 nan 0.000 0.452 455 I N -0.843 119.720 120.570 -0.012 0.000 3.419 455 I HA -0.023 4.148 4.170 0.002 0.000 0.286 455 I C 2.297 178.407 176.117 -0.012 0.000 1.268 455 I CA -0.011 61.283 61.300 -0.011 0.000 1.414 455 I CB -0.150 37.845 38.000 -0.009 0.000 1.074 455 I HN 0.046 nan 8.210 nan 0.000 0.457 456 L N 2.370 123.584 121.223 -0.015 0.000 2.056 456 L HA -0.105 4.236 4.340 0.002 0.000 0.207 456 L C 2.567 179.429 176.870 -0.014 0.000 1.078 456 L CA 2.096 56.925 54.840 -0.018 0.000 0.749 456 L CB -0.592 41.454 42.059 -0.021 0.000 0.901 456 L HN 0.331 nan 8.230 nan 0.000 0.433 457 V N -2.061 117.847 119.914 -0.010 0.000 2.594 457 V HA -0.238 3.883 4.120 0.002 0.000 0.253 457 V C 2.523 178.616 176.094 -0.001 0.000 1.069 457 V CA 1.972 64.269 62.300 -0.005 0.000 1.082 457 V CB -1.329 30.491 31.823 -0.005 0.000 0.680 457 V HN 0.612 nan 8.190 nan 0.000 0.469 458 K N 1.238 121.636 120.400 -0.003 0.000 2.097 458 K HA -0.113 4.208 4.320 0.002 0.000 0.205 458 K C 2.180 178.783 176.600 0.005 0.000 1.050 458 K CA 1.894 58.182 56.287 0.000 0.000 0.938 458 K CB -0.173 32.325 32.500 -0.003 0.000 0.718 458 K HN 0.585 nan 8.250 nan 0.000 0.442 459 V N -0.166 119.746 119.914 -0.003 0.000 2.548 459 V HA -0.079 4.042 4.120 0.002 0.000 0.249 459 V C 1.999 178.097 176.094 0.006 0.000 1.055 459 V CA 0.855 63.151 62.300 -0.006 0.000 1.065 459 V CB -0.466 31.338 31.823 -0.032 0.000 0.681 459 V HN 0.211 nan 8.190 nan 0.000 0.462 460 R N 2.040 122.544 120.500 0.006 0.000 2.127 460 R HA 0.172 4.513 4.340 0.002 0.000 0.238 460 R C 1.385 177.713 176.300 0.045 0.000 1.134 460 R CA 1.154 57.268 56.100 0.023 0.000 0.975 460 R CB -1.545 28.763 30.300 0.013 0.000 0.865 460 R HN 0.679 nan 8.270 nan 0.000 0.447 461 A N 0.824 123.664 122.820 0.034 0.000 2.396 461 A HA 0.498 4.819 4.320 0.002 0.000 0.279 461 A C 0.425 178.039 177.584 0.049 0.000 1.165 461 A CA 0.418 52.475 52.037 0.034 0.000 0.824 461 A CB 0.016 19.028 19.000 0.021 0.000 1.100 461 A HN 0.441 nan 8.150 nan 0.000 0.516 462 A N 2.021 124.873 122.820 0.053 0.000 3.201 462 A HA -0.123 4.198 4.320 0.002 0.000 0.268 462 A C 0.244 177.888 177.584 0.100 0.000 1.372 462 A CA 1.305 53.375 52.037 0.055 0.000 0.753 462 A CB -2.313 16.712 19.000 0.042 0.000 1.029 462 A HN 2.111 nan 8.150 nan 0.000 0.498 463 H N -1.998 117.075 119.070 0.005 0.000 3.876 463 H HA 0.519 5.076 4.556 0.002 0.000 0.262 463 H C 1.790 177.122 175.328 0.007 0.000 1.158 463 H CA 1.386 57.437 56.048 0.006 0.000 1.170 463 H CB -0.069 29.696 29.762 0.006 0.000 1.528 463 H HN 0.971 nan 8.280 nan 0.000 0.689 464 A N 0.035 122.807 122.820 -0.079 0.000 1.971 464 A HA -0.208 4.113 4.320 0.002 0.000 0.222 464 A C 2.077 179.551 177.584 -0.184 0.000 1.182 464 A CA 2.342 54.324 52.037 -0.092 0.000 0.649 464 A CB -0.623 18.359 19.000 -0.031 0.000 0.818 464 A HN 0.392 nan 8.150 nan 0.000 0.458 465 S N -3.735 111.845 115.700 -0.199 0.000 2.760 465 S HA 0.080 4.551 4.470 0.002 0.000 0.263 465 S C 1.063 175.569 174.600 -0.157 0.000 1.007 465 S CA 0.403 58.499 58.200 -0.174 0.000 1.358 465 S CB -0.437 62.709 63.200 -0.089 0.000 1.228 465 S HN 0.584 nan 8.310 nan 0.000 0.684 466 N N 1.799 120.405 118.700 -0.156 0.000 2.173 466 N HA 0.309 5.050 4.740 0.002 0.000 0.184 466 N C 0.659 176.140 175.510 -0.048 0.000 1.025 466 N CA 1.710 54.716 53.050 -0.073 0.000 0.852 466 N CB 0.164 38.639 38.487 -0.021 0.000 0.998 466 N HN 0.600 nan 8.380 nan 0.000 0.427 467 G N -0.617 108.146 108.800 -0.062 0.000 2.617 467 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 467 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 467 G C -1.535 173.547 174.900 0.303 0.000 1.214 467 G CA -0.733 44.453 45.100 0.144 0.000 0.796 467 G HN 0.299 nan 8.290 nan 0.000 0.654 468 N N 1.007 119.881 118.700 0.290 0.000 2.417 468 N HA 0.803 5.544 4.740 0.002 0.000 0.300 468 N C 0.242 175.788 175.510 0.059 0.000 1.102 468 N CA 0.132 53.249 53.050 0.111 0.000 0.886 468 N CB 2.039 40.505 38.487 -0.035 0.000 1.203 468 N HN 1.093 nan 8.380 nan 0.000 0.496 469 K N -1.781 118.640 120.400 0.036 0.000 3.138 469 K HA 0.193 4.514 4.320 0.002 0.000 0.309 469 K C -0.247 176.367 176.600 0.023 0.000 1.090 469 K CA -0.690 55.613 56.287 0.026 0.000 0.816 469 K CB 0.050 32.569 32.500 0.031 0.000 1.476 469 K HN 0.487 nan 8.250 nan 0.000 0.380 470 c N -0.573 118.039 118.600 0.020 0.000 5.082 470 c HA -0.208 4.363 4.570 0.002 0.000 0.267 470 c C 0.976 175.080 174.090 0.024 0.000 1.720 470 c CA 0.991 57.334 56.329 0.023 0.000 1.665 470 c CB -2.132 40.396 42.510 0.030 0.000 2.220 470 c HN 1.199 nan 8.230 nan 0.000 0.596 471 A N 1.106 123.936 122.820 0.017 0.000 2.537 471 A HA 0.519 4.840 4.320 0.002 0.000 0.260 471 A C 0.808 178.403 177.584 0.018 0.000 1.082 471 A CA 1.333 53.379 52.037 0.015 0.000 0.765 471 A CB -0.191 18.811 19.000 0.004 0.000 1.019 471 A HN 1.963 nan 8.150 nan 0.000 0.507 472 G N 0.543 109.359 108.800 0.027 0.000 2.714 472 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 472 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 472 G C 0.199 175.118 174.900 0.032 0.000 1.308 472 G CA -0.637 44.481 45.100 0.030 0.000 0.964 472 G HN 0.575 nan 8.290 nan 0.000 0.484 473 L N -0.418 120.823 121.223 0.030 0.000 2.609 473 L HA 0.215 4.556 4.340 0.002 0.000 0.230 473 L C 1.106 178.000 176.870 0.041 0.000 1.087 473 L CA -0.242 54.615 54.840 0.029 0.000 0.874 473 L CB 0.128 42.198 42.059 0.019 0.000 1.114 473 L HN 0.430 nan 8.230 nan 0.000 0.488 474 N N -0.109 118.620 118.700 0.049 0.000 2.374 474 N HA -0.074 4.667 4.740 0.002 0.000 0.241 474 N C 1.374 176.948 175.510 0.106 0.000 1.262 474 N CA 0.267 53.355 53.050 0.062 0.000 0.880 474 N CB 1.087 39.604 38.487 0.049 0.000 1.105 474 N HN -0.153 nan 8.380 nan 0.000 0.438 475 V N 2.005 121.992 119.914 0.123 0.000 2.285 475 V HA -0.307 3.814 4.120 0.002 0.000 0.260 475 V C 0.939 177.157 176.094 0.207 0.000 1.089 475 V CA 1.569 63.964 62.300 0.158 0.000 1.082 475 V CB -0.837 31.103 31.823 0.196 0.000 0.681 475 V HN 0.571 nan 8.190 nan 0.000 0.452 476 F N 0.523 120.473 119.950 -0.001 0.000 2.494 476 F HA 0.115 4.643 4.527 0.002 0.000 0.369 476 F C 0.999 176.799 175.800 -0.001 0.000 1.098 476 F CA -0.207 57.793 58.000 -0.000 0.000 1.154 476 F CB 0.322 39.322 39.000 0.000 0.000 1.103 476 F HN -0.063 nan 8.300 nan 0.000 0.549 477 T N 3.896 118.478 114.554 0.046 0.000 2.743 477 T HA 0.179 4.530 4.350 0.002 0.000 0.290 477 T C 0.593 175.320 174.700 0.045 0.000 0.908 477 T CA -0.404 61.715 62.100 0.032 0.000 1.092 477 T CB 0.288 69.148 68.868 -0.013 0.000 0.882 477 T HN 0.744 nan 8.240 nan 0.000 0.531 478 G N 1.774 110.616 108.800 0.070 0.000 2.327 478 G HA2 0.500 4.461 3.960 0.002 0.000 0.302 478 G HA3 0.500 4.461 3.960 0.002 0.000 0.302 478 G C 0.898 175.821 174.900 0.038 0.000 1.113 478 G CA -0.446 44.694 45.100 0.066 0.000 0.921 478 G HN 0.776 nan 8.290 nan 0.000 0.425 479 A N 2.734 125.571 122.820 0.029 0.000 1.835 479 A HA 0.366 4.687 4.320 0.002 0.000 0.215 479 A C 1.113 178.711 177.584 0.024 0.000 1.199 479 A CA 1.847 53.896 52.037 0.020 0.000 0.615 479 A CB -0.219 18.791 19.000 0.017 0.000 0.838 479 A HN 0.855 nan 8.150 nan 0.000 0.444 480 V N -3.122 116.810 119.914 0.030 0.000 3.076 480 V HA 0.525 4.646 4.120 0.002 0.000 0.311 480 V C -1.373 174.742 176.094 0.035 0.000 1.461 480 V CA -0.607 61.713 62.300 0.032 0.000 1.029 480 V CB 1.385 33.230 31.823 0.038 0.000 1.061 480 V HN 0.603 nan 8.190 nan 0.000 0.474 481 E N -0.135 120.085 120.200 0.033 0.000 7.861 481 E HA -0.095 4.256 4.350 0.002 0.000 0.549 481 E C -1.047 175.569 176.600 0.026 0.000 1.413 481 E CA 0.032 56.450 56.400 0.030 0.000 2.757 481 E CB -0.767 28.952 29.700 0.032 0.000 0.918 481 E HN 0.854 nan 8.360 nan 0.000 0.262 482 D N -0.296 120.117 120.400 0.022 0.000 2.273 482 D HA 0.075 4.716 4.640 0.002 0.000 0.247 482 D C 1.040 177.348 176.300 0.013 0.000 1.313 482 D CA 0.116 54.126 54.000 0.016 0.000 0.974 482 D CB 0.103 40.910 40.800 0.012 0.000 1.157 482 D HN 0.508 nan 8.370 nan 0.000 0.533 483 M N 0.412 120.016 119.600 0.006 0.000 2.066 483 M HA -0.233 4.248 4.480 0.002 0.000 0.175 483 M C 0.126 176.425 176.300 -0.002 0.000 0.709 483 M CA 0.404 55.704 55.300 -0.000 0.000 0.437 483 M CB -0.767 31.829 32.600 -0.007 0.000 1.021 483 M HN 0.317 nan 8.290 nan 0.000 0.906 484 c N -0.449 118.154 118.600 0.006 0.000 3.243 484 c HA 0.337 4.908 4.570 0.002 0.000 0.286 484 c C 1.212 175.306 174.090 0.005 0.000 1.373 484 c CA -0.209 56.125 56.329 0.008 0.000 1.749 484 c CB -0.737 41.786 42.510 0.022 0.000 2.313 484 c HN 0.863 nan 8.230 nan 0.000 0.644 485 E N 0.871 121.073 120.200 0.003 0.000 3.628 485 E HA -0.233 4.118 4.350 0.002 0.000 0.309 485 E C 0.596 177.199 176.600 0.006 0.000 0.839 485 E CA 0.950 57.351 56.400 0.002 0.000 1.123 485 E CB -1.866 27.834 29.700 -0.001 0.000 1.568 485 E HN 0.930 nan 8.360 nan 0.000 0.440 486 N N -1.832 116.873 118.700 0.009 0.000 1.089 486 N HA -0.309 4.432 4.740 0.002 0.000 0.121 486 N C 0.623 176.139 175.510 0.009 0.000 0.641 486 N CA 1.323 54.380 53.050 0.012 0.000 0.840 486 N CB -1.149 37.346 38.487 0.013 0.000 1.229 486 N HN 0.370 nan 8.380 nan 0.000 0.623 487 G N -1.744 107.061 108.800 0.009 0.000 2.504 487 G HA2 0.492 4.453 3.960 0.002 0.000 0.326 487 G HA3 0.492 4.453 3.960 0.002 0.000 0.326 487 G C 0.795 175.698 174.900 0.006 0.000 1.073 487 G CA -0.401 44.703 45.100 0.007 0.000 1.030 487 G HN 0.535 nan 8.290 nan 0.000 0.448 488 V N 2.917 122.834 119.914 0.005 0.000 2.428 488 V HA -0.176 3.945 4.120 0.002 0.000 0.255 488 V C 1.882 177.978 176.094 0.004 0.000 1.080 488 V CA 1.328 63.631 62.300 0.004 0.000 1.083 488 V CB -0.136 31.688 31.823 0.002 0.000 0.665 488 V HN 0.409 nan 8.190 nan 0.000 0.461 489 V N 1.551 121.468 119.914 0.005 0.000 2.381 489 V HA 0.276 4.397 4.120 0.002 0.000 0.257 489 V C -0.005 176.092 176.094 0.006 0.000 1.057 489 V CA 0.283 62.586 62.300 0.005 0.000 1.013 489 V CB 0.623 32.449 31.823 0.005 0.000 1.069 489 V HN 0.700 nan 8.190 nan 0.000 0.484 490 E N 8.736 128.939 120.200 0.005 0.000 2.639 490 E HA 0.260 4.611 4.350 0.002 0.000 0.378 490 E C -2.623 173.980 176.600 0.004 0.000 1.002 490 E CA -1.451 54.952 56.400 0.006 0.000 0.747 490 E CB 1.221 30.925 29.700 0.007 0.000 1.571 490 E HN 0.377 nan 8.360 nan 0.000 0.382 491 P HA -0.152 nan 4.420 nan 0.000 0.235 491 P C 0.487 177.790 177.300 0.005 0.000 1.068 491 P CA 0.110 63.213 63.100 0.004 0.000 0.934 491 P CB 0.333 32.035 31.700 0.003 0.000 0.863 492 L N 3.745 124.971 121.223 0.006 0.000 2.313 492 L HA 0.102 4.443 4.340 0.002 0.000 0.214 492 L C 1.365 178.240 176.870 0.007 0.000 1.119 492 L CA 0.786 55.630 54.840 0.007 0.000 0.809 492 L CB -0.760 41.304 42.059 0.009 0.000 0.933 492 L HN 0.156 nan 8.230 nan 0.000 0.449 493 R N -0.946 119.558 120.500 0.006 0.000 2.484 493 R HA 0.228 4.569 4.340 0.002 0.000 0.293 493 R C 0.497 176.800 176.300 0.006 0.000 1.023 493 R CA 0.960 57.063 56.100 0.005 0.000 1.037 493 R CB 0.455 30.757 30.300 0.004 0.000 0.951 493 R HN 0.204 nan 8.270 nan 0.000 0.418 494 V N 2.651 122.569 119.914 0.007 0.000 3.870 494 V HA -0.177 3.944 4.120 0.002 0.000 0.423 494 V C 0.786 176.886 176.094 0.011 0.000 2.151 494 V CA 0.196 62.501 62.300 0.008 0.000 2.234 494 V CB -0.681 31.147 31.823 0.008 0.000 0.963 494 V HN 0.718 nan 8.190 nan 0.000 0.551 495 K N 0.577 120.983 120.400 0.011 0.000 2.148 495 K HA -0.004 4.317 4.320 0.002 0.000 0.204 495 K C 1.751 178.359 176.600 0.013 0.000 1.050 495 K CA 1.943 58.239 56.287 0.014 0.000 0.942 495 K CB -0.716 31.791 32.500 0.013 0.000 0.724 495 K HN 0.698 nan 8.250 nan 0.000 0.446 496 T N 1.895 116.454 114.554 0.008 0.000 2.699 496 T HA -0.159 4.192 4.350 0.002 0.000 0.268 496 T C 1.834 176.537 174.700 0.006 0.000 1.036 496 T CA 1.348 63.451 62.100 0.004 0.000 1.147 496 T CB 0.029 68.898 68.868 0.002 0.000 0.862 496 T HN 0.212 nan 8.240 nan 0.000 0.446 497 Q N -0.117 119.688 119.800 0.009 0.000 2.250 497 Q HA 0.276 4.617 4.340 0.002 0.000 0.200 497 Q C 2.702 178.712 176.000 0.018 0.000 0.941 497 Q CA 0.864 56.673 55.803 0.010 0.000 0.872 497 Q CB -0.350 28.393 28.738 0.009 0.000 0.965 497 Q HN 0.543 nan 8.270 nan 0.000 0.480 498 A N 0.661 123.494 122.820 0.021 0.000 2.019 498 A HA -0.153 4.168 4.320 0.002 0.000 0.219 498 A C 1.919 179.529 177.584 0.043 0.000 1.164 498 A CA 1.103 53.158 52.037 0.031 0.000 0.644 498 A CB -0.291 18.726 19.000 0.028 0.000 0.805 498 A HN 0.210 nan 8.150 nan 0.000 0.449 499 I N -0.883 119.708 120.570 0.035 0.000 2.480 499 I HA -0.103 4.068 4.170 0.002 0.000 0.251 499 I C 2.509 178.643 176.117 0.029 0.000 1.124 499 I CA 1.016 62.338 61.300 0.037 0.000 1.444 499 I CB -0.410 37.601 38.000 0.018 0.000 1.098 499 I HN 0.220 nan 8.210 nan 0.000 0.428 500 Q N 0.236 120.047 119.800 0.018 0.000 2.049 500 Q HA -0.117 4.224 4.340 0.002 0.000 0.198 500 Q C 2.550 178.562 176.000 0.020 0.000 0.971 500 Q CA 1.870 57.680 55.803 0.012 0.000 0.833 500 Q CB -0.637 28.103 28.738 0.003 0.000 0.896 500 Q HN 0.607 nan 8.270 nan 0.000 0.434 501 S N 0.473 116.188 115.700 0.025 0.000 2.407 501 S HA -0.197 4.274 4.470 0.002 0.000 0.235 501 S C 1.984 176.609 174.600 0.041 0.000 1.036 501 S CA 1.348 59.564 58.200 0.027 0.000 1.013 501 S CB -0.297 62.921 63.200 0.029 0.000 0.820 501 S HN 0.356 nan 8.310 nan 0.000 0.476 502 A N 2.632 125.493 122.820 0.068 0.000 1.825 502 A HA 0.349 4.670 4.320 0.002 0.000 0.214 502 A C 2.688 180.330 177.584 0.097 0.000 1.206 502 A CA 1.893 54.000 52.037 0.117 0.000 0.609 502 A CB -1.749 17.360 19.000 0.181 0.000 0.851 502 A HN 1.057 nan 8.150 nan 0.000 0.445 503 A N -0.050 122.825 122.820 0.091 0.000 1.958 503 A HA -0.259 4.062 4.320 0.002 0.000 0.221 503 A C 1.870 179.420 177.584 -0.057 0.000 1.178 503 A CA 2.144 54.204 52.037 0.038 0.000 0.642 503 A CB -0.667 18.355 19.000 0.037 0.000 0.816 503 A HN 0.718 nan 8.150 nan 0.000 0.453 504 E N -1.159 119.023 120.200 -0.029 0.000 2.033 504 E HA -0.076 4.275 4.350 0.002 0.000 0.189 504 E C 2.323 178.895 176.600 -0.047 0.000 0.979 504 E CA 1.072 57.448 56.400 -0.040 0.000 0.802 504 E CB -0.321 29.366 29.700 -0.021 0.000 0.763 504 E HN 0.507 nan 8.360 nan 0.000 0.449 505 S N 0.430 116.115 115.700 -0.025 0.000 2.355 505 S HA -0.153 4.318 4.470 0.002 0.000 0.222 505 S C 2.278 176.856 174.600 -0.036 0.000 1.031 505 S CA 1.884 60.072 58.200 -0.020 0.000 0.993 505 S CB -0.597 62.605 63.200 0.005 0.000 0.859 505 S HN 0.492 nan 8.310 nan 0.000 0.453 506 T N -1.010 113.517 114.554 -0.045 0.000 2.897 506 T HA -0.063 4.288 4.350 0.002 0.000 0.271 506 T C 1.612 176.209 174.700 -0.171 0.000 1.084 506 T CA 1.614 63.666 62.100 -0.079 0.000 1.123 506 T CB -0.405 68.429 68.868 -0.057 0.000 0.865 506 T HN 0.347 nan 8.240 nan 0.000 0.496 507 E N 0.928 121.008 120.200 -0.199 0.000 2.051 507 E HA 0.190 4.541 4.350 0.002 0.000 0.189 507 E C 1.982 178.518 176.600 -0.106 0.000 0.979 507 E CA 0.760 57.042 56.400 -0.196 0.000 0.803 507 E CB -0.399 29.185 29.700 -0.194 0.000 0.761 507 E HN 0.555 nan 8.360 nan 0.000 0.451 508 M N 0.225 119.780 119.600 -0.075 0.000 2.619 508 M HA 0.096 4.577 4.480 0.002 0.000 0.251 508 M C 1.655 177.935 176.300 -0.033 0.000 1.106 508 M CA 0.341 55.613 55.300 -0.047 0.000 1.086 508 M CB 0.176 32.754 32.600 -0.037 0.000 1.465 508 M HN 0.274 nan 8.290 nan 0.000 0.506 509 L N -0.772 120.430 121.223 -0.036 0.000 2.240 509 L HA 0.107 4.448 4.340 0.002 0.000 0.211 509 L C 0.673 177.536 176.870 -0.012 0.000 1.106 509 L CA 0.650 55.481 54.840 -0.016 0.000 0.793 509 L CB 0.136 42.190 42.059 -0.007 0.000 0.927 509 L HN 0.238 nan 8.230 nan 0.000 0.446 510 L N 0.124 121.330 121.223 -0.028 0.000 2.421 510 L HA 0.272 4.613 4.340 0.002 0.000 0.267 510 L C 1.193 178.052 176.870 -0.018 0.000 1.036 510 L CA -0.293 54.536 54.840 -0.018 0.000 0.829 510 L CB 1.483 43.524 42.059 -0.030 0.000 1.437 510 L HN 0.431 nan 8.230 nan 0.000 0.488 511 R N 0.043 120.540 120.500 -0.005 0.000 3.977 511 R HA -0.232 4.109 4.340 0.002 0.000 0.428 511 R C -0.219 176.085 176.300 0.006 0.000 1.079 511 R CA 1.452 57.554 56.100 0.004 0.000 1.269 511 R CB -1.972 28.322 30.300 -0.010 0.000 1.856 511 R HN 0.421 nan 8.270 nan 0.000 0.551 512 I N 1.501 122.073 120.570 0.003 0.000 2.966 512 I HA 0.310 4.481 4.170 0.002 0.000 0.323 512 I C -1.000 175.125 176.117 0.013 0.000 1.253 512 I CA -0.558 60.745 61.300 0.005 0.000 1.089 512 I CB 0.499 38.498 38.000 -0.002 0.000 1.812 512 I HN 0.116 nan 8.210 nan 0.000 0.534 513 D N 2.999 123.409 120.400 0.017 0.000 3.035 513 D HA 0.221 4.862 4.640 0.002 0.000 0.290 513 D C -0.511 175.802 176.300 0.022 0.000 1.360 513 D CA 0.045 54.058 54.000 0.022 0.000 0.862 513 D CB 0.117 40.931 40.800 0.023 0.000 1.078 513 D HN 0.541 nan 8.370 nan 0.000 0.487 514 D N -1.635 118.777 120.400 0.020 0.000 2.552 514 D HA 0.182 4.823 4.640 0.002 0.000 0.239 514 D C 1.154 177.466 176.300 0.020 0.000 1.139 514 D CA -1.012 53.000 54.000 0.019 0.000 0.914 514 D CB 2.377 43.186 40.800 0.014 0.000 1.461 514 D HN -0.133 nan 8.370 nan 0.000 0.462 515 V N 1.650 121.578 119.914 0.023 0.000 0.625 515 V HA -0.427 3.694 4.120 0.002 0.000 0.092 515 V C 1.689 177.799 176.094 0.027 0.000 1.571 515 V CA 3.571 65.885 62.300 0.024 0.000 3.305 515 V CB -1.091 30.738 31.823 0.010 0.000 0.579 515 V HN 1.011 nan 8.190 nan 0.000 0.588 516 I N -1.270 119.306 120.570 0.010 0.000 5.548 516 I HA -0.235 3.936 4.170 0.002 0.000 0.177 516 I C 0.438 176.535 176.117 -0.034 0.000 1.814 516 I CA 1.609 62.906 61.300 -0.006 0.000 2.031 516 I CB -1.756 36.261 38.000 0.029 0.000 3.357 516 I HN 2.776 nan 8.210 nan 0.000 0.170 517 A N -0.400 122.405 122.820 -0.025 0.000 2.441 517 A HA 0.315 4.636 4.320 0.002 0.000 0.686 517 A C 0.229 177.778 177.584 -0.058 0.000 0.143 517 A CA 0.709 52.722 52.037 -0.040 0.000 0.029 517 A CB -1.437 17.531 19.000 -0.054 0.000 3.973 517 A HN 2.190 nan 8.150 nan 0.000 0.548 518 A N 1.105 123.891 122.820 -0.057 0.000 3.307 518 A HA 0.620 4.941 4.320 0.002 0.000 0.289 518 A C -0.501 177.049 177.584 -0.056 0.000 1.138 518 A CA 0.640 52.632 52.037 -0.075 0.000 0.860 518 A CB 0.279 19.245 19.000 -0.056 0.000 1.318 518 A HN 1.172 nan 8.150 nan 0.000 0.551 519 E N 2.143 122.307 120.200 -0.060 0.000 2.283 519 E HA 0.410 4.761 4.350 0.002 0.000 0.278 519 E C 0.143 176.718 176.600 -0.041 0.000 1.027 519 E CA -0.424 55.948 56.400 -0.047 0.000 0.843 519 E CB 0.961 30.633 29.700 -0.047 0.000 1.062 519 E HN 0.503 nan 8.360 nan 0.000 0.401 520 K N 3.519 123.900 120.400 -0.032 0.000 2.098 520 K HA 0.249 4.570 4.320 0.002 0.000 0.261 520 K C -0.386 176.200 176.600 -0.024 0.000 0.987 520 K CA -1.019 55.252 56.287 -0.026 0.000 0.916 520 K CB 0.295 32.783 32.500 -0.020 0.000 1.039 520 K HN 0.366 nan 8.250 nan 0.000 0.455 521 L N -0.349 120.862 121.223 -0.021 0.000 2.525 521 L HA 0.175 4.516 4.340 0.002 0.000 0.278 521 L C 0.685 177.546 176.870 -0.016 0.000 1.218 521 L CA 0.544 55.373 54.840 -0.019 0.000 0.878 521 L CB -0.561 41.489 42.059 -0.016 0.000 1.127 521 L HN 0.789 nan 8.230 nan 0.000 0.492 522 R N 1.646 122.136 120.500 -0.016 0.000 2.492 522 R HA 0.347 4.688 4.340 0.002 0.000 0.219 522 R C 0.987 177.279 176.300 -0.012 0.000 0.886 522 R CA 0.369 56.460 56.100 -0.014 0.000 1.003 522 R CB 0.859 31.149 30.300 -0.016 0.000 1.345 522 R HN 0.941 nan 8.270 nan 0.000 0.631 523 G N 0.222 109.014 108.800 -0.013 0.000 2.782 523 G HA2 0.734 4.695 3.960 0.002 0.000 0.201 523 G HA3 0.734 4.695 3.960 0.002 0.000 0.201 523 G C -1.137 173.757 174.900 -0.010 0.000 1.374 523 G CA 0.100 45.193 45.100 -0.011 0.000 1.039 523 G HN 0.243 nan 8.290 nan 0.000 0.576 524 A N -0.502 122.312 122.820 -0.009 0.000 2.599 524 A HA 0.698 5.019 4.320 0.002 0.000 0.294 524 A C -2.900 174.680 177.584 -0.006 0.000 1.055 524 A CA -0.754 51.279 52.037 -0.008 0.000 0.683 524 A CB 0.971 19.967 19.000 -0.006 0.000 1.278 524 A HN 0.771 nan 8.150 nan 0.000 0.412 525 P HA 0.745 nan 4.420 nan 0.000 0.301 525 P C -1.920 175.375 177.300 -0.009 0.000 1.348 525 P CA 0.130 63.226 63.100 -0.007 0.000 0.826 525 P CB 1.595 33.292 31.700 -0.005 0.000 0.945 526 D N 2.229 122.622 120.400 -0.011 0.000 2.645 526 D HA 0.720 5.361 4.640 0.002 0.000 0.228 526 D C -1.375 174.916 176.300 -0.015 0.000 1.148 526 D CA -0.561 53.430 54.000 -0.015 0.000 0.860 526 D CB 1.922 42.711 40.800 -0.019 0.000 1.548 526 D HN 0.435 nan 8.370 nan 0.000 0.460 527 M N 2.520 122.111 119.600 -0.017 0.000 2.361 527 M HA 0.496 4.977 4.480 0.002 0.000 0.274 527 M C -0.788 175.502 176.300 -0.017 0.000 1.035 527 M CA 0.580 55.871 55.300 -0.016 0.000 0.907 527 M CB 0.942 33.536 32.600 -0.011 0.000 1.971 527 M HN 0.776 nan 8.290 nan 0.000 0.494 528 G N 3.077 111.865 108.800 -0.020 0.000 2.825 528 G HA2 -0.087 3.874 3.960 0.002 0.000 0.684 528 G HA3 -0.087 3.874 3.960 0.002 0.000 0.684 528 G C -1.580 173.300 174.900 -0.032 0.000 1.528 528 G CA -0.035 45.053 45.100 -0.021 0.000 0.963 528 G HN 0.945 nan 8.290 nan 0.000 0.577 529 D N 0.406 120.783 120.400 -0.038 0.000 2.601 529 D HA 0.693 5.334 4.640 0.002 0.000 0.230 529 D C 0.219 176.490 176.300 -0.049 0.000 1.106 529 D CA -0.800 53.162 54.000 -0.063 0.000 0.873 529 D CB 1.240 41.982 40.800 -0.096 0.000 1.515 529 D HN 0.420 nan 8.370 nan 0.000 0.468 530 M N 1.564 121.130 119.600 -0.056 0.000 2.018 530 M HA 0.628 5.109 4.480 0.002 0.000 0.311 530 M C -0.191 176.127 176.300 0.031 0.000 0.928 530 M CA -0.741 54.554 55.300 -0.009 0.000 0.911 530 M CB 0.504 33.107 32.600 0.006 0.000 1.447 530 M HN 0.678 nan 8.290 nan 0.000 0.407 531 G N 1.317 110.172 108.800 0.092 0.000 3.705 531 G HA2 0.493 4.454 3.960 0.002 0.000 0.237 531 G HA3 0.493 4.454 3.960 0.002 0.000 0.237 531 G C -0.207 174.854 174.900 0.268 0.000 3.926 531 G CA 0.113 45.379 45.100 0.278 0.000 0.492 531 G HN 1.194 nan 8.290 nan 0.000 0.257 532 G N 0.000 108.882 108.800 0.136 0.000 5.446 532 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 532 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 532 G CA 0.000 45.158 45.100 0.097 0.000 0.502 532 G HN 0.000 nan 8.290 nan 0.000 0.925