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_K 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 -0.216 174.378 174.600 -0.011 0.000 1.114 2 S CA 0.141 58.337 58.200 -0.007 0.000 0.997 2 S CB 0.927 64.122 63.200 -0.008 0.000 1.249 2 S HN 0.586 nan 8.310 nan 0.000 0.534 3 Q N 1.134 120.927 119.800 -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 -1.550 27.171 28.738 -0.028 0.000 1.175 3 Q HN 0.648 nan 8.270 nan 0.000 0.354 4 Q N 0.342 120.139 119.800 -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 -0.615 55.188 55.803 -0.001 0.000 1.010 4 Q CB -0.237 28.502 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 0.389 177.695 177.300 0.009 0.000 0.540 5 P CA 1.671 64.777 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 0.148 108.948 108.800 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 -1.781 118.126 119.914 -0.013 0.000 1.738 7 V HA -0.416 3.705 4.120 0.002 0.000 0.060 7 V C 1.349 177.446 176.094 0.005 0.000 0.534 7 V CA 2.753 65.049 62.300 -0.007 0.000 1.490 7 V CB -1.220 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 -0.991 120.239 121.223 0.012 0.000 3.737 8 L HA -0.137 4.204 4.340 0.002 0.000 0.418 8 L C -0.574 176.310 176.870 0.023 0.000 1.216 8 L CA 0.765 55.616 54.840 0.019 0.000 0.915 8 L CB -1.771 40.297 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 -0.044 177.285 177.300 0.049 0.000 1.165 9 P CA -0.186 62.936 63.100 0.038 0.000 0.767 9 P CB 0.486 32.211 31.700 0.040 0.000 1.623 10 E N -0.475 119.763 120.200 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 0.019 0.000 1.352 10 E CA 0.331 56.763 56.400 0.055 0.000 0.705 10 E CB -2.348 27.416 29.700 0.107 0.000 1.084 10 E HN 0.388 nan 8.360 nan 0.000 0.337 11 N N 1.281 119.985 118.700 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 -0.054 52.994 53.050 -0.004 0.000 0.906 11 N CB 0.241 38.728 38.487 -0.001 0.000 1.060 11 N HN 0.098 nan 8.380 nan 0.000 0.468 12 M N 0.969 120.550 119.600 -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 -0.053 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 4.042 124.380 120.400 -0.104 0.000 2.494 13 K HA 0.407 4.728 4.320 0.002 0.000 0.273 13 K C 1.000 177.474 176.600 -0.210 0.000 0.970 13 K CA 0.242 56.438 56.287 -0.151 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 -0.373 119.934 120.500 -0.322 0.000 2.944 14 R HA 0.368 4.709 4.340 0.002 0.000 0.270 14 R C -1.031 175.062 176.300 -0.346 0.000 0.989 14 R CA -0.860 55.019 56.100 -0.367 0.000 0.853 14 R CB 0.209 30.216 30.300 -0.488 0.000 1.430 14 R HN 0.490 nan 8.270 nan 0.000 0.450 15 Y N -1.760 118.547 120.300 0.012 0.000 2.605 15 Y HA -0.135 4.416 4.550 0.001 0.000 0.298 15 Y C 0.110 176.017 175.900 0.012 0.000 1.048 15 Y CA -0.672 57.437 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 0.694 nan 8.280 nan 0.000 0.461 16 M N 0.339 120.066 119.600 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 56.053 55.300 0.106 0.000 1.118 16 M CB 1.216 33.853 32.600 0.062 0.000 1.501 16 M HN 0.842 nan 8.290 nan 0.000 0.462 17 G N 0.318 109.154 108.800 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 0.165 45.294 45.100 0.050 0.000 0.802 17 G HN 0.712 nan 8.290 nan 0.000 0.534 18 R N 0.153 120.672 120.500 0.032 0.000 2.357 18 R HA -0.042 4.299 4.340 0.002 0.000 0.202 18 R C 1.293 177.609 176.300 0.028 0.000 1.047 18 R CA 1.086 57.202 56.100 0.026 0.000 1.034 18 R CB 0.014 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 0.524 54.544 54.000 0.034 0.000 0.851 19 D CB 0.471 41.285 40.800 0.024 0.000 0.976 19 D HN 0.209 nan 8.370 nan 0.000 0.505 20 A N 0.893 123.753 122.820 0.066 0.000 1.969 20 A HA -0.162 4.159 4.320 0.002 0.000 0.218 20 A C 2.067 179.701 177.584 0.082 0.000 1.169 20 A CA 1.483 53.574 52.037 0.091 0.000 0.635 20 A CB -0.535 18.519 19.000 0.089 0.000 0.810 20 A HN 0.331 nan 8.150 nan 0.000 0.445 21 Q N 0.497 120.331 119.800 0.057 0.000 2.119 21 Q HA -0.196 4.145 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 1.687 57.519 55.803 0.049 0.000 0.847 21 Q CB -0.676 28.084 28.738 0.035 0.000 0.903 21 Q HN 0.665 nan 8.270 nan 0.000 0.433 22 R N 0.458 120.984 120.500 0.043 0.000 2.152 22 R HA -0.085 4.256 4.340 0.002 0.000 0.232 22 R C 1.878 178.201 176.300 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 0.353 nan 8.270 nan 0.000 0.451 23 M N 1.501 121.134 119.600 0.055 0.000 2.236 23 M HA -0.047 4.434 4.480 0.002 0.000 0.266 23 M C 1.795 178.150 176.300 0.091 0.000 1.070 23 M CA 1.484 56.820 55.300 0.060 0.000 1.137 23 M CB -0.650 32.019 32.600 0.115 0.000 1.378 23 M HN 0.107 nan 8.290 nan 0.000 0.426 24 N N 0.671 119.441 118.700 0.115 0.000 2.142 24 N HA -0.115 4.626 4.740 0.002 0.000 0.186 24 N C 1.530 177.087 175.510 0.079 0.000 1.023 24 N CA 1.442 54.565 53.050 0.121 0.000 0.852 24 N CB -0.116 38.420 38.487 0.081 0.000 0.998 24 N HN 0.339 nan 8.380 nan 0.000 0.424 25 I N 1.476 122.080 120.570 0.056 0.000 2.226 25 I HA -0.208 3.963 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 -1.182 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 2.749 179.618 176.870 -0.001 0.000 1.077 26 L CA 1.458 56.300 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 -0.193 122.633 122.820 0.009 0.000 1.930 27 A HA -0.073 4.248 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 1.555 53.606 52.037 0.023 0.000 0.627 27 A CB -1.054 18.003 19.000 0.096 0.000 0.815 27 A HN 0.441 nan 8.150 nan 0.000 0.443 28 G N -1.056 107.773 108.800 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 1.731 176.652 174.900 0.034 0.000 1.146 28 G CA 0.782 45.908 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 1.088 57.201 56.100 0.022 0.000 0.967 29 R CB -0.308 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 0.600 121.177 120.570 0.011 0.000 2.179 30 I HA -0.224 3.947 4.170 0.002 0.000 0.242 30 I C 1.850 177.973 176.117 0.011 0.000 1.088 30 I CA 1.398 62.702 61.300 0.006 0.000 1.357 30 I CB -0.302 37.698 38.000 -0.001 0.000 1.051 30 I HN 0.160 nan 8.210 nan 0.000 0.409 31 I N 0.895 121.474 120.570 0.016 0.000 2.493 31 I HA -0.107 4.064 4.170 0.002 0.000 0.254 31 I C 2.289 178.417 176.117 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 -0.152 4.169 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 1.459 53.508 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 0.478 120.684 120.200 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 -1.239 28.464 29.700 0.005 0.000 0.761 33 E HN 0.473 nan 8.360 nan 0.000 0.454 34 T N -0.635 113.924 114.554 0.008 0.000 2.788 34 T HA -0.182 4.169 4.350 0.002 0.000 0.268 34 T C 2.027 176.732 174.700 0.009 0.000 1.044 34 T CA 1.928 64.033 62.100 0.008 0.000 1.139 34 T CB -0.998 67.875 68.868 0.008 0.000 0.867 34 T HN 0.235 nan 8.240 nan 0.000 0.454 35 V N 0.892 120.812 119.914 0.010 0.000 2.407 35 V HA 0.047 4.168 4.120 0.002 0.000 0.245 35 V C 2.820 178.920 176.094 0.009 0.000 1.041 35 V CA 1.433 63.740 62.300 0.011 0.000 1.040 35 V CB -1.047 30.784 31.823 0.013 0.000 0.671 35 V HN 0.447 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 1.457 177.759 176.300 0.005 0.000 1.143 36 R CA 1.845 57.949 56.100 0.006 0.000 0.968 36 R CB -1.111 29.192 30.300 0.004 0.000 0.863 36 R HN 0.557 nan 8.270 nan 0.000 0.444 37 S N 1.704 117.407 115.700 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 1.077 59.279 58.200 0.004 0.000 1.096 37 S CB -0.372 62.830 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 -0.362 174.341 174.700 0.006 0.000 0.765 38 T CA 0.318 62.421 62.100 0.005 0.000 2.006 38 T CB -1.864 67.007 68.868 0.006 0.000 1.739 38 T HN 0.439 nan 8.240 nan 0.000 0.720 39 L N 0.546 121.773 121.223 0.006 0.000 2.371 39 L HA 0.833 5.174 4.340 0.002 0.000 0.262 39 L C 1.203 178.077 176.870 0.006 0.000 1.006 39 L CA 1.242 56.086 54.840 0.007 0.000 0.818 39 L CB 1.147 43.211 42.059 0.008 0.000 1.354 39 L HN 1.203 nan 8.230 nan 0.000 0.415 40 G N 4.383 113.186 108.800 0.006 0.000 2.539 40 G HA2 -0.238 3.723 3.960 0.002 0.000 0.256 40 G HA3 -0.238 3.723 3.960 0.002 0.000 0.256 40 G C -2.171 172.732 174.900 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 -0.004 nan 4.420 nan 0.000 0.219 41 P C 1.874 179.177 177.300 0.005 0.000 1.146 41 P CA 1.836 64.938 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 -1.356 119.046 120.400 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 1.461 57.750 56.287 0.004 0.000 0.932 42 K CB -1.036 31.466 32.500 0.003 0.000 0.715 42 K HN 0.110 nan 8.250 nan 0.000 0.437 43 G N 1.354 110.157 108.800 0.005 0.000 2.793 43 G HA2 -0.379 3.582 3.960 0.002 0.000 0.240 43 G HA3 -0.379 3.582 3.960 0.002 0.000 0.240 43 G C 0.593 175.497 174.900 0.007 0.000 1.022 43 G CA 1.235 46.339 45.100 0.006 0.000 0.711 43 G HN 0.172 nan 8.290 nan 0.000 0.578 44 M N 1.322 120.926 119.600 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 0.167 55.472 55.300 0.007 0.000 1.175 44 M CB -0.589 32.015 32.600 0.007 0.000 1.392 44 M HN 0.341 nan 8.290 nan 0.000 0.457 45 D N 1.677 122.082 120.400 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 0.178 nan 8.370 nan 0.000 0.696 46 K N 2.027 122.433 120.400 0.011 0.000 2.579 46 K HA 0.390 4.711 4.320 0.002 0.000 0.250 46 K C -0.479 176.128 176.600 0.012 0.000 0.952 46 K CA -0.493 55.800 56.287 0.011 0.000 0.857 46 K CB 1.634 34.141 32.500 0.011 0.000 1.123 46 K HN 0.421 nan 8.250 nan 0.000 0.433 47 M N 5.114 124.721 119.600 0.011 0.000 2.211 47 M HA 0.342 4.823 4.480 0.002 0.000 0.356 47 M C -0.680 175.627 176.300 0.013 0.000 1.216 47 M CA -0.700 54.608 55.300 0.012 0.000 1.134 47 M CB 0.432 33.038 32.600 0.010 0.000 1.564 47 M HN 0.520 nan 8.290 nan 0.000 0.463 48 L N 4.089 125.321 121.223 0.015 0.000 2.304 48 L HA 0.950 5.291 4.340 0.002 0.000 0.268 48 L C -0.734 176.145 176.870 0.015 0.000 1.010 48 L CA -0.781 54.069 54.840 0.016 0.000 0.813 48 L CB 0.473 42.545 42.059 0.021 0.000 1.315 48 L HN 0.690 nan 8.230 nan 0.000 0.445 49 V N -0.965 118.957 119.914 0.014 0.000 3.277 49 V HA 0.699 4.820 4.120 0.002 0.000 0.313 49 V C -1.334 174.768 176.094 0.013 0.000 1.574 49 V CA 0.226 62.534 62.300 0.012 0.000 0.966 49 V CB 2.005 33.833 31.823 0.009 0.000 1.027 49 V HN 1.330 nan 8.190 nan 0.000 0.484 50 D N -0.360 120.047 120.400 0.011 0.000 3.169 50 D HA -0.056 4.585 4.640 0.002 0.000 0.310 50 D C -1.745 174.561 176.300 0.010 0.000 1.166 50 D CA -0.418 53.588 54.000 0.011 0.000 0.694 50 D CB 0.140 40.948 40.800 0.014 0.000 1.329 50 D HN 0.514 nan 8.370 nan 0.000 0.485 51 D N 0.682 121.088 120.400 0.009 0.000 2.453 51 D HA 0.453 5.094 4.640 0.002 0.000 0.223 51 D C 0.297 176.602 176.300 0.009 0.000 1.183 51 D CA -0.097 53.908 54.000 0.008 0.000 0.933 51 D CB -0.826 39.979 40.800 0.007 0.000 1.038 51 D HN 0.538 nan 8.370 nan 0.000 0.513 52 L N 2.310 123.538 121.223 0.009 0.000 3.272 52 L HA -0.125 4.216 4.340 0.002 0.000 0.701 52 L C 0.423 177.302 176.870 0.015 0.000 1.155 52 L CA 0.381 55.227 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 0.590 nan 8.230 nan 0.000 0.896 53 G N 0.748 109.559 108.800 0.018 0.000 2.451 53 G HA2 0.661 4.622 3.960 0.002 0.000 0.292 53 G HA3 0.661 4.622 3.960 0.002 0.000 0.292 53 G C -2.079 172.843 174.900 0.036 0.000 1.427 53 G CA -0.479 44.638 45.100 0.028 0.000 0.792 53 G HN 0.242 nan 8.290 nan 0.000 0.498 54 D N -1.186 119.247 120.400 0.056 0.000 2.934 54 D HA 0.533 5.174 4.640 0.002 0.000 0.230 54 D C -0.612 175.731 176.300 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 1.526 121.475 119.914 0.057 0.000 2.850 55 V HA 0.158 4.279 4.120 0.002 0.000 0.284 55 V C -0.264 175.853 176.094 0.038 0.000 0.940 55 V CA -0.813 61.511 62.300 0.040 0.000 1.131 55 V CB 0.990 32.828 31.823 0.025 0.000 1.024 55 V HN 0.579 nan 8.190 nan 0.000 0.513 56 V N 0.964 120.909 119.914 0.052 0.000 2.583 56 V HA 0.889 5.010 4.120 0.002 0.000 0.287 56 V C -0.151 175.959 176.094 0.026 0.000 1.051 56 V CA -0.027 62.299 62.300 0.043 0.000 1.010 56 V CB 1.603 33.463 31.823 0.061 0.000 0.988 56 V HN 0.310 nan 8.190 nan 0.000 0.478 57 V N 3.105 123.031 119.914 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 0.253 62.560 62.300 0.013 0.000 1.063 57 V CB 3.099 34.928 31.823 0.010 0.000 1.103 57 V HN 1.401 nan 8.190 nan 0.000 0.451 58 T N 0.084 114.643 114.554 0.008 0.000 3.435 58 T HA 0.496 4.847 4.350 0.002 0.000 0.344 58 T C -0.246 174.458 174.700 0.006 0.000 1.211 58 T CA -0.025 62.080 62.100 0.008 0.000 1.104 58 T CB 1.372 70.245 68.868 0.008 0.000 1.196 58 T HN 0.941 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 -1.000 174.514 175.510 0.006 0.000 0.930 59 N CA 1.720 54.774 53.050 0.006 0.000 0.966 59 N CB -0.749 37.741 38.487 0.005 0.000 1.090 59 N HN 0.851 nan 8.380 nan 0.000 0.592 60 D N -0.789 119.615 120.400 0.006 0.000 2.232 60 D HA 0.337 4.978 4.640 0.002 0.000 0.242 60 D C 1.280 177.584 176.300 0.008 0.000 1.093 60 D CA 0.359 54.362 54.000 0.006 0.000 0.845 60 D CB 1.344 42.147 40.800 0.004 0.000 1.124 60 D HN 0.304 nan 8.370 nan 0.000 0.467 61 G N 1.272 110.077 108.800 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 1.463 176.369 174.900 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 0.848 120.766 119.914 0.008 0.000 2.469 62 V HA -0.159 3.962 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 65.221 62.300 0.007 0.000 1.066 62 V CB -0.281 31.545 31.823 0.005 0.000 0.667 62 V HN 0.446 nan 8.190 nan 0.000 0.461 63 T N -0.763 113.795 114.554 0.007 0.000 2.777 63 T HA -0.133 4.218 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 1.654 63.758 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 0.820 121.396 120.570 0.010 0.000 2.315 64 I HA -0.051 4.120 4.170 0.002 0.000 0.248 64 I C 1.718 177.843 176.117 0.012 0.000 1.117 64 I CA 1.231 62.538 61.300 0.012 0.000 1.404 64 I CB -0.596 37.411 38.000 0.012 0.000 1.071 64 I HN 0.271 nan 8.210 nan 0.000 0.419 65 L N 0.609 121.840 121.223 0.012 0.000 2.313 65 L HA -0.052 4.289 4.340 0.002 0.000 0.214 65 L C 2.541 179.418 176.870 0.011 0.000 1.119 65 L CA 1.092 55.939 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 -0.580 119.926 120.500 0.010 0.000 2.127 66 R HA -0.115 4.226 4.340 0.002 0.000 0.238 66 R C 0.805 177.111 176.300 0.010 0.000 1.134 66 R CA 0.695 56.801 56.100 0.009 0.000 0.975 66 R CB 0.194 30.498 30.300 0.008 0.000 0.865 66 R HN 0.339 nan 8.270 nan 0.000 0.447 67 E N -0.256 119.951 120.200 0.011 0.000 2.803 67 E HA 0.101 4.452 4.350 0.002 0.000 0.250 67 E C 0.001 176.610 176.600 0.014 0.000 1.102 67 E CA -1.055 55.352 56.400 0.012 0.000 1.017 67 E CB 0.253 29.961 29.700 0.013 0.000 1.346 67 E HN -0.129 nan 8.360 nan 0.000 0.532 68 M N 1.160 120.769 119.600 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 0.682 55.992 55.300 0.017 0.000 0.819 68 M CB -1.281 31.330 32.600 0.018 0.000 1.251 68 M HN 0.536 nan 8.290 nan 0.000 0.673 69 S N 0.327 116.036 115.700 0.016 0.000 2.381 69 S HA -0.194 4.277 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 2.182 60.390 58.200 0.014 0.000 1.068 69 S CB -0.732 62.475 63.200 0.012 0.000 0.918 69 S HN 1.436 nan 8.310 nan 0.000 0.448 70 V N -4.126 115.801 119.914 0.021 0.000 4.454 70 V HA 0.338 4.459 4.120 0.002 0.000 0.159 70 V C -0.426 175.696 176.094 0.046 0.000 1.262 70 V CA -0.042 62.274 62.300 0.026 0.000 1.223 70 V CB -0.944 30.891 31.823 0.020 0.000 1.452 70 V HN 0.184 nan 8.190 nan 0.000 0.595 71 E N 2.517 122.749 120.200 0.054 0.000 1.961 71 E HA -0.208 4.143 4.350 0.002 0.000 0.192 71 E C -0.136 176.559 176.600 0.158 0.000 1.520 71 E CA 1.923 58.371 56.400 0.081 0.000 0.629 71 E CB -1.683 28.048 29.700 0.051 0.000 1.008 71 E HN 1.014 nan 8.360 nan 0.000 0.294 72 H N -1.378 117.694 119.070 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 56.614 56.048 0.004 0.000 0.772 72 H CB -0.167 29.601 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 1.293 64.284 63.100 -0.181 0.000 0.785 73 P CB -0.006 31.555 31.700 -0.232 0.000 1.252 74 A N -0.011 122.779 122.820 -0.051 0.000 2.026 74 A HA 0.443 4.764 4.320 0.002 0.000 0.201 74 A C 2.257 179.871 177.584 0.050 0.000 1.318 74 A CA 0.817 52.871 52.037 0.029 0.000 0.857 74 A CB -0.822 18.254 19.000 0.128 0.000 0.939 74 A HN 0.163 nan 8.150 nan 0.000 0.476 75 A N 0.619 123.483 122.820 0.074 0.000 1.877 75 A HA -0.125 4.196 4.320 0.002 0.000 0.216 75 A C 2.071 179.674 177.584 0.033 0.000 1.186 75 A CA 1.810 53.881 52.037 0.056 0.000 0.620 75 A CB -0.440 18.600 19.000 0.066 0.000 0.822 75 A HN 0.434 nan 8.150 nan 0.000 0.443 76 K N -1.048 119.366 120.400 0.023 0.000 2.057 76 K HA -0.106 4.215 4.320 0.002 0.000 0.207 76 K C 2.112 178.716 176.600 0.006 0.000 1.049 76 K CA 1.450 57.743 56.287 0.011 0.000 0.931 76 K CB -0.273 32.228 32.500 0.002 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.440 77 M N 0.554 120.156 119.600 0.002 0.000 2.108 77 M HA -0.146 4.335 4.480 0.002 0.000 0.261 77 M C 1.790 178.094 176.300 0.006 0.000 1.066 77 M CA 1.520 56.820 55.300 -0.001 0.000 1.107 77 M CB -0.634 31.963 32.600 -0.005 0.000 1.356 77 M HN 0.133 nan 8.290 nan 0.000 0.406 78 L N -0.661 120.571 121.223 0.014 0.000 2.685 78 L HA 0.110 4.451 4.340 0.002 0.000 0.233 78 L C 1.825 178.706 176.870 0.019 0.000 1.173 78 L CA -0.134 54.717 54.840 0.018 0.000 0.961 78 L CB -0.262 41.812 42.059 0.025 0.000 1.217 78 L HN 0.242 nan 8.230 nan 0.000 0.478 79 I N -0.320 120.260 120.570 0.016 0.000 2.480 79 I HA -0.157 4.014 4.170 0.002 0.000 0.251 79 I C 2.139 178.263 176.117 0.012 0.000 1.124 79 I CA 0.819 62.129 61.300 0.015 0.000 1.444 79 I CB 0.119 38.126 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 1.160 121.081 119.914 0.012 0.000 2.407 81 V HA -0.217 3.904 4.120 0.002 0.000 0.248 81 V C 2.138 178.243 176.094 0.018 0.000 1.055 81 V CA 2.035 64.344 62.300 0.016 0.000 1.049 81 V CB -0.212 31.624 31.823 0.022 0.000 0.662 81 V HN 0.280 nan 8.190 nan 0.000 0.455 82 A N -0.351 122.480 122.820 0.018 0.000 1.897 82 A HA -0.184 4.137 4.320 0.002 0.000 0.215 82 A C 2.354 179.946 177.584 0.013 0.000 1.181 82 A CA 1.891 53.939 52.037 0.017 0.000 0.620 82 A CB -0.626 18.384 19.000 0.017 0.000 0.821 82 A HN 0.604 nan 8.150 nan 0.000 0.443 83 K N -0.116 120.291 120.400 0.011 0.000 2.097 83 K HA -0.163 4.158 4.320 0.002 0.000 0.206 83 K C 2.119 178.723 176.600 0.007 0.000 1.049 83 K CA 2.020 58.311 56.287 0.008 0.000 0.933 83 K CB -0.326 32.178 32.500 0.006 0.000 0.717 83 K HN 0.641 nan 8.250 nan 0.000 0.442 84 T N -1.425 113.134 114.554 0.007 0.000 2.821 84 T HA -0.165 4.186 4.350 0.002 0.000 0.267 84 T C 1.928 176.632 174.700 0.007 0.000 1.046 84 T CA 1.167 63.271 62.100 0.006 0.000 1.139 84 T CB -0.210 68.661 68.868 0.005 0.000 0.871 84 T HN 0.172 nan 8.240 nan 0.000 0.454 85 Q N 1.309 121.115 119.800 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 1.118 56.928 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 -0.087 120.118 120.200 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 0.561 56.965 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 1.627 122.030 120.400 0.004 0.000 2.382 87 K HA -0.000 4.321 4.320 0.002 0.000 0.275 87 K C 0.061 176.663 176.600 0.003 0.000 1.009 87 K CA 0.041 56.330 56.287 0.003 0.000 0.970 87 K CB 0.847 33.349 32.500 0.002 0.000 0.934 87 K HN 0.048 nan 8.250 nan 0.000 0.479 88 E N 0.153 120.354 120.200 0.002 0.000 2.613 88 E HA -0.181 4.170 4.350 0.002 0.000 0.161 88 E C -0.368 176.234 176.600 0.003 0.000 1.664 88 E CA 0.333 56.735 56.400 0.002 0.000 0.661 88 E CB -1.395 28.306 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 0.866 4.987 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 0.673 62.975 62.300 0.003 0.000 1.153 89 V CB 1.361 33.185 31.823 0.002 0.000 1.072 89 V HN 1.164 nan 8.190 nan 0.000 0.485 90 G N 1.779 110.582 108.800 0.004 0.000 2.313 90 G HA2 0.412 4.373 3.960 0.002 0.000 0.296 90 G HA3 0.412 4.373 3.960 0.002 0.000 0.296 90 G C -0.566 174.337 174.900 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 -1.611 118.792 120.400 0.005 0.000 2.455 91 D HA 0.133 4.774 4.640 0.002 0.000 0.228 91 D C 2.013 178.318 176.300 0.008 0.000 1.070 91 D CA 1.246 55.249 54.000 0.006 0.000 0.881 91 D CB -0.368 40.435 40.800 0.005 0.000 1.087 91 D HN 0.838 nan 8.370 nan 0.000 0.498 92 G N 0.496 109.301 108.800 0.008 0.000 2.679 92 G HA2 -0.194 3.767 3.960 0.002 0.000 0.212 92 G HA3 -0.194 3.767 3.960 0.002 0.000 0.212 92 G C 1.495 176.402 174.900 0.012 0.000 1.137 92 G CA 1.312 46.417 45.100 0.009 0.000 0.787 92 G HN 0.439 nan 8.290 nan 0.000 0.534 93 T N 1.143 115.704 114.554 0.013 0.000 2.701 93 T HA -0.197 4.154 4.350 0.002 0.000 0.263 93 T C 2.691 177.402 174.700 0.019 0.000 1.040 93 T CA 2.723 64.832 62.100 0.016 0.000 1.147 93 T CB -0.736 68.141 68.868 0.014 0.000 0.865 93 T HN 0.349 nan 8.240 nan 0.000 0.426 94 T N -0.046 114.518 114.554 0.016 0.000 2.962 94 T HA -0.081 4.270 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 1.823 63.934 62.100 0.018 0.000 1.127 94 T CB -1.209 67.668 68.868 0.015 0.000 0.883 94 T HN 0.649 nan 8.240 nan 0.000 0.493 95 T N 0.236 114.800 114.554 0.016 0.000 2.904 95 T HA 0.227 4.578 4.350 0.002 0.000 0.267 95 T C 2.207 176.918 174.700 0.019 0.000 1.059 95 T CA 0.785 62.893 62.100 0.014 0.000 1.137 95 T CB -0.607 68.267 68.868 0.010 0.000 0.879 95 T HN 0.463 nan 8.240 nan 0.000 0.467 96 A N 0.675 123.509 122.820 0.024 0.000 2.067 96 A HA 0.310 4.631 4.320 0.002 0.000 0.217 96 A C 2.435 180.046 177.584 0.046 0.000 1.156 96 A CA 0.855 52.912 52.037 0.034 0.000 0.683 96 A CB -0.550 18.470 19.000 0.034 0.000 0.808 96 A HN 0.438 nan 8.150 nan 0.000 0.455 97 V N -0.422 119.515 119.914 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 1.644 63.971 62.300 0.046 0.000 1.083 97 V CB -0.403 31.442 31.823 0.035 0.000 0.692 97 V HN 0.368 nan 8.190 nan 0.000 0.468 98 V N -0.567 119.368 119.914 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 -0.008 31.824 31.823 0.015 0.000 0.664 98 V HN 0.444 nan 8.190 nan 0.000 0.453 99 V N 0.346 120.277 119.914 0.029 0.000 2.407 99 V HA -0.205 3.916 4.120 0.002 0.000 0.248 99 V C 2.520 178.649 176.094 0.058 0.000 1.055 99 V CA 2.273 64.583 62.300 0.017 0.000 1.049 99 V CB -0.278 31.558 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 2.274 179.964 177.584 0.177 0.000 1.181 100 A CA 1.467 53.631 52.037 0.211 0.000 0.620 100 A CB -1.233 17.875 19.000 0.181 0.000 0.821 100 A HN 0.682 nan 8.150 nan 0.000 0.443 101 G N -1.003 107.860 108.800 0.105 0.000 2.776 101 G HA2 0.035 3.996 3.960 0.002 0.000 0.209 101 G HA3 0.035 3.996 3.960 0.002 0.000 0.209 101 G C 1.260 176.198 174.900 0.062 0.000 1.145 101 G CA 1.159 46.307 45.100 0.081 0.000 0.791 101 G HN 0.527 nan 8.290 nan 0.000 0.530 102 E N -0.041 120.185 120.200 0.044 0.000 2.094 102 E HA 0.100 4.451 4.350 0.002 0.000 0.193 102 E C 2.223 178.818 176.600 -0.008 0.000 0.950 102 E CA -0.279 56.124 56.400 0.005 0.000 0.842 102 E CB -0.606 29.076 29.700 -0.029 0.000 0.816 102 E HN 0.058 nan 8.360 nan 0.000 0.465 103 L N 2.409 123.592 121.223 -0.068 0.000 2.127 103 L HA -0.116 4.225 4.340 0.002 0.000 0.211 103 L C 2.159 179.079 176.870 0.083 0.000 1.089 103 L CA 1.719 56.493 54.840 -0.109 0.000 0.757 103 L CB -1.085 40.675 42.059 -0.497 0.000 0.899 103 L HN 0.486 nan 8.230 nan 0.000 0.434 104 L N -1.109 120.229 121.223 0.192 0.000 2.357 104 L HA -0.234 4.107 4.340 0.002 0.000 0.220 104 L C 2.609 179.553 176.870 0.122 0.000 1.123 104 L CA 1.487 56.454 54.840 0.212 0.000 0.782 104 L CB -0.947 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 0.077 0.000 2.055 105 R HA -0.200 4.141 4.340 0.002 0.000 0.228 105 R C 2.107 178.436 176.300 0.047 0.000 1.143 105 R CA 1.997 58.127 56.100 0.048 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 0.554 120.977 120.400 0.037 0.000 2.362 106 K HA 0.062 4.383 4.320 0.002 0.000 0.200 106 K C 1.567 178.210 176.600 0.073 0.000 1.046 106 K CA 1.237 57.546 56.287 0.035 0.000 0.952 106 K CB -0.165 32.339 32.500 0.006 0.000 0.753 106 K HN 0.332 nan 8.250 nan 0.000 0.466 107 A N 0.784 123.674 122.820 0.116 0.000 1.984 107 A HA -0.043 4.278 4.320 0.002 0.000 0.214 107 A C 1.911 179.563 177.584 0.114 0.000 1.173 107 A CA 0.906 53.041 52.037 0.162 0.000 0.673 107 A CB -0.436 18.740 19.000 0.293 0.000 0.830 107 A HN 0.518 nan 8.150 nan 0.000 0.453 108 E N 0.392 120.646 120.200 0.089 0.000 2.072 108 E HA -0.224 4.127 4.350 0.002 0.000 0.190 108 E C 1.646 178.277 176.600 0.051 0.000 0.982 108 E CA 1.628 58.066 56.400 0.063 0.000 0.803 108 E CB -0.294 29.438 29.700 0.053 0.000 0.755 108 E HN 0.465 nan 8.360 nan 0.000 0.453 109 E N 1.546 121.775 120.200 0.048 0.000 2.004 109 E HA -0.004 4.347 4.350 0.002 0.000 0.192 109 E C 1.840 178.466 176.600 0.044 0.000 0.987 109 E CA 0.996 57.419 56.400 0.038 0.000 0.822 109 E CB -0.392 29.326 29.700 0.031 0.000 0.779 109 E HN 0.319 nan 8.360 nan 0.000 0.458 110 L N -1.443 119.811 121.223 0.052 0.000 6.136 110 L HA -0.316 4.025 4.340 0.002 0.000 0.053 110 L C 0.243 177.140 176.870 0.046 0.000 2.071 110 L CA 1.327 56.202 54.840 0.059 0.000 1.739 110 L CB -1.146 40.962 42.059 0.080 0.000 2.668 110 L HN 0.438 nan 8.230 nan 0.000 0.983 111 L N 2.651 123.903 121.223 0.050 0.000 2.449 111 L HA 0.112 4.453 4.340 0.002 0.000 0.266 111 L C 0.014 176.903 176.870 0.031 0.000 1.321 111 L CA 0.621 55.485 54.840 0.039 0.000 1.194 111 L CB -1.592 40.494 42.059 0.046 0.000 1.384 111 L HN 0.436 nan 8.230 nan 0.000 0.438 112 D N 4.220 124.635 120.400 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 54.889 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 1.664 121.470 119.800 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 -0.052 55.752 55.803 0.001 0.000 1.152 113 Q CB -1.514 27.223 28.738 -0.001 0.000 1.104 113 Q HN 0.579 nan 8.270 nan 0.000 0.732 114 N N -0.807 117.892 118.700 -0.001 0.000 2.354 114 N HA 0.433 5.174 4.740 0.002 0.000 0.287 114 N C 0.709 176.211 175.510 -0.014 0.000 1.016 114 N CA 0.105 53.148 53.050 -0.012 0.000 0.871 114 N CB 1.979 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 0.323 120.194 119.914 -0.072 0.000 3.217 115 V HA 0.110 4.231 4.120 0.002 0.000 0.264 115 V C 0.210 176.325 176.094 0.034 0.000 1.135 115 V CA 0.957 63.218 62.300 -0.066 0.000 1.142 115 V CB -1.114 30.617 31.823 -0.153 0.000 0.754 115 V HN 0.650 nan 8.190 nan 0.000 0.484 116 H N 2.822 121.898 119.070 0.010 0.000 2.818 116 H HA 0.331 4.888 4.556 0.002 0.000 0.269 116 H C -1.624 173.711 175.328 0.011 0.000 1.277 116 H CA -1.768 54.285 56.048 0.009 0.000 1.290 116 H CB 1.397 31.165 29.762 0.010 0.000 1.479 116 H HN 0.313 nan 8.280 nan 0.000 0.507 117 P HA -0.092 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 0.557 63.688 63.100 0.051 0.000 0.781 117 P CB 0.239 31.951 31.700 0.020 0.000 0.931 118 T N -1.838 112.711 114.554 -0.009 0.000 2.848 118 T HA -0.153 4.197 4.350 0.002 0.000 0.269 118 T C 1.840 176.517 174.700 -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 67.643 68.868 -0.191 0.000 0.848 118 T HN 0.089 nan 8.240 nan 0.000 0.503 119 I N -0.035 120.539 120.570 0.008 0.000 2.400 119 I HA 0.007 4.178 4.170 0.002 0.000 0.248 119 I C 2.660 178.812 176.117 0.059 0.000 1.109 119 I CA 0.397 61.718 61.300 0.035 0.000 1.425 119 I CB -0.239 37.798 38.000 0.063 0.000 1.094 119 I HN 0.102 nan 8.210 nan 0.000 0.425 120 V N 0.362 120.319 119.914 0.071 0.000 2.490 120 V HA -0.220 3.901 4.120 0.002 0.000 0.250 120 V C 2.389 178.536 176.094 0.087 0.000 1.061 120 V CA 1.833 64.211 62.300 0.131 0.000 1.064 120 V CB 0.150 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 -0.402 119.492 119.914 -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 -0.001 0.000 1.047 121 V CA 2.432 64.686 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 -0.234 120.173 120.400 0.012 0.000 2.209 122 K HA -0.099 4.222 4.320 0.002 0.000 0.204 122 K C 2.015 178.633 176.600 0.030 0.000 1.048 122 K CA 1.311 57.607 56.287 0.015 0.000 0.940 122 K CB -0.546 31.965 32.500 0.018 0.000 0.729 122 K HN 0.660 nan 8.250 nan 0.000 0.451 123 G N -0.133 108.713 108.800 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 1.258 176.142 174.900 -0.027 0.000 1.189 123 G CA 0.396 45.528 45.100 0.054 0.000 0.796 123 G HN 0.261 nan 8.290 nan 0.000 0.532 124 Y N 0.255 120.404 120.300 -0.251 0.000 2.181 124 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 124 Y C 3.261 179.013 175.900 -0.245 0.000 1.146 124 Y CA 1.201 59.071 58.100 -0.382 0.000 1.164 124 Y CB 0.018 38.254 38.460 -0.372 0.000 0.982 124 Y HN 0.109 nan 8.280 nan 0.000 0.515 125 Q N 0.123 119.927 119.800 0.007 0.000 2.124 125 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 125 Q C 2.481 178.442 176.000 -0.065 0.000 0.977 125 Q CA 1.283 57.067 55.803 -0.032 0.000 0.850 125 Q CB -0.293 28.429 28.738 -0.026 0.000 0.901 125 Q HN 0.533 nan 8.270 nan 0.000 0.429 126 A N 0.479 123.251 122.820 -0.079 0.000 1.930 126 A HA -0.072 4.249 4.320 0.002 0.000 0.217 126 A C 2.241 179.732 177.584 -0.154 0.000 1.175 126 A CA 1.661 53.623 52.037 -0.125 0.000 0.627 126 A CB -0.543 18.380 19.000 -0.129 0.000 0.815 126 A HN 0.392 nan 8.150 nan 0.000 0.443 127 A N -0.324 122.403 122.820 -0.156 0.000 1.969 127 A HA 0.232 4.553 4.320 0.002 0.000 0.218 127 A C 2.392 179.913 177.584 -0.105 0.000 1.169 127 A CA 1.791 53.738 52.037 -0.149 0.000 0.635 127 A CB -0.720 18.138 19.000 -0.235 0.000 0.810 127 A HN 0.949 nan 8.150 nan 0.000 0.445 128 A N -0.725 122.038 122.820 -0.094 0.000 1.930 128 A HA -0.115 4.206 4.320 0.002 0.000 0.215 128 A C 2.062 179.612 177.584 -0.057 0.000 1.176 128 A CA 1.329 53.331 52.037 -0.059 0.000 0.632 128 A CB -0.428 18.545 19.000 -0.045 0.000 0.819 128 A HN 0.613 nan 8.150 nan 0.000 0.445 129 Q N -0.489 119.267 119.800 -0.073 0.000 2.224 129 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 129 Q C 1.593 177.546 176.000 -0.078 0.000 0.970 129 Q CA 0.970 56.730 55.803 -0.072 0.000 0.865 129 Q CB -0.049 28.637 28.738 -0.087 0.000 0.922 129 Q HN 0.363 nan 8.270 nan 0.000 0.445 130 K N 0.334 120.677 120.400 -0.096 0.000 2.228 130 K HA 0.031 4.352 4.320 0.002 0.000 0.202 130 K C 1.895 178.468 176.600 -0.045 0.000 1.051 130 K CA 0.880 57.116 56.287 -0.084 0.000 0.960 130 K CB -0.158 32.281 32.500 -0.102 0.000 0.743 130 K HN 0.137 nan 8.250 nan 0.000 0.458 131 A N 2.215 125.012 122.820 -0.040 0.000 1.902 131 A HA -0.231 4.090 4.320 0.002 0.000 0.217 131 A C 2.195 179.770 177.584 -0.016 0.000 1.181 131 A CA 1.739 53.764 52.037 -0.020 0.000 0.623 131 A CB -0.492 18.497 19.000 -0.017 0.000 0.818 131 A HN 0.526 nan 8.150 nan 0.000 0.443 132 Q N -1.119 118.668 119.800 -0.021 0.000 2.224 132 Q HA -0.148 4.193 4.340 0.002 0.000 0.203 132 Q C 1.820 177.812 176.000 -0.013 0.000 0.970 132 Q CA 1.343 57.136 55.803 -0.016 0.000 0.865 132 Q CB -0.291 28.436 28.738 -0.019 0.000 0.922 132 Q HN 0.659 nan 8.270 nan 0.000 0.445 133 E N 1.916 122.105 120.200 -0.018 0.000 2.046 133 E HA -0.138 4.213 4.350 0.002 0.000 0.190 133 E C 2.103 178.701 176.600 -0.003 0.000 0.982 133 E CA 1.225 57.617 56.400 -0.013 0.000 0.800 133 E CB -0.013 29.674 29.700 -0.022 0.000 0.756 133 E HN 0.588 nan 8.360 nan 0.000 0.449 134 L N 0.288 121.510 121.223 -0.001 0.000 2.465 134 L HA 0.013 4.354 4.340 0.002 0.000 0.224 134 L C 2.356 179.232 176.870 0.010 0.000 1.145 134 L CA 0.849 55.694 54.840 0.010 0.000 0.834 134 L CB -1.396 40.672 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 1.368 178.242 176.870 0.006 0.000 1.077 135 L CA 1.150 55.993 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 1.425 121.828 120.400 0.005 0.000 2.412 136 K HA 0.081 4.402 4.320 0.002 0.000 0.281 136 K C 0.046 176.653 176.600 0.011 0.000 1.027 136 K CA 0.181 56.471 56.287 0.006 0.000 0.989 136 K CB 0.216 32.719 32.500 0.005 0.000 0.935 136 K HN 0.230 nan 8.250 nan 0.000 0.475 137 T N 1.683 116.244 114.554 0.011 0.000 2.591 137 T HA -0.077 4.274 4.350 0.002 0.000 0.245 137 T C 1.031 175.743 174.700 0.020 0.000 1.031 137 T CA -0.038 62.071 62.100 0.015 0.000 1.187 137 T CB 0.051 68.926 68.868 0.012 0.000 1.014 137 T HN 0.399 nan 8.240 nan 0.000 0.488 138 I N 1.113 121.701 120.570 0.030 0.000 4.312 138 I HA 0.202 4.373 4.170 0.002 0.000 0.324 138 I C 2.375 178.529 176.117 0.061 0.000 1.298 138 I CA 0.192 61.518 61.300 0.045 0.000 1.231 138 I CB -1.445 36.590 38.000 0.058 0.000 1.152 138 I HN 0.758 nan 8.210 nan 0.000 0.421 139 A N 0.321 123.174 122.820 0.055 0.000 1.877 139 A HA -0.227 4.094 4.320 0.002 0.000 0.216 139 A C 2.238 179.847 177.584 0.043 0.000 1.186 139 A CA 2.106 54.181 52.037 0.063 0.000 0.620 139 A CB -0.784 18.243 19.000 0.044 0.000 0.822 139 A HN 0.588 nan 8.150 nan 0.000 0.443 140 C N -2.433 116.882 119.300 0.024 0.000 5.885 140 C HA -0.376 4.085 4.460 0.002 0.000 0.328 140 C C 2.294 177.290 174.990 0.010 0.000 2.431 140 C CA 2.835 61.858 59.018 0.010 0.000 2.195 140 C CB -2.014 25.723 27.740 -0.006 0.000 3.234 140 C HN 0.928 nan 8.230 nan 0.000 0.262 141 E N 1.345 121.556 120.200 0.017 0.000 2.005 141 E HA -0.148 4.203 4.350 0.002 0.000 0.198 141 E C 1.709 178.318 176.600 0.014 0.000 1.010 141 E CA 3.322 59.732 56.400 0.017 0.000 0.825 141 E CB -0.829 28.886 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 0.129 4.250 4.120 0.002 0.000 0.246 142 V C 1.870 177.971 176.094 0.011 0.000 1.045 142 V CA 1.139 63.447 62.300 0.013 0.000 1.058 142 V CB -1.239 30.592 31.823 0.014 0.000 0.689 142 V HN 0.707 nan 8.190 nan 0.000 0.461 143 G N 0.498 109.306 108.800 0.014 0.000 2.574 143 G HA2 -0.268 3.693 3.960 0.002 0.000 0.301 143 G HA3 -0.268 3.693 3.960 0.002 0.000 0.301 143 G C 0.895 175.801 174.900 0.010 0.000 1.166 143 G CA 0.762 45.869 45.100 0.011 0.000 0.971 143 G HN 1.252 nan 8.290 nan 0.000 0.542 144 A N -0.464 122.361 122.820 0.008 0.000 2.263 144 A HA 0.540 4.861 4.320 0.002 0.000 0.200 144 A C 1.131 178.718 177.584 0.005 0.000 1.428 144 A CA 1.234 53.274 52.037 0.006 0.000 1.050 144 A CB 0.043 19.046 19.000 0.005 0.000 1.226 144 A HN 1.439 nan 8.150 nan 0.000 0.501 145 Q N 1.021 120.824 119.800 0.005 0.000 2.263 145 Q HA 0.474 4.815 4.340 0.002 0.000 0.270 145 Q C -1.089 174.913 176.000 0.004 0.000 1.104 145 Q CA 0.219 56.024 55.803 0.004 0.000 0.909 145 Q CB 0.391 29.131 28.738 0.003 0.000 1.214 145 Q HN 0.216 nan 8.270 nan 0.000 0.400 146 D N 1.770 122.172 120.400 0.003 0.000 2.926 146 D HA 0.056 4.697 4.640 0.002 0.000 0.272 146 D C -1.225 175.076 176.300 0.001 0.000 1.172 146 D CA -0.682 53.319 54.000 0.002 0.000 0.731 146 D CB 1.170 41.972 40.800 0.003 0.000 1.282 146 D HN 0.452 nan 8.370 nan 0.000 0.430 147 K N 1.324 121.724 120.400 0.000 0.000 2.436 147 K HA 0.080 4.401 4.320 0.002 0.000 0.275 147 K C 0.910 177.510 176.600 -0.000 0.000 0.999 147 K CA -0.135 56.152 56.287 -0.000 0.000 0.980 147 K CB 0.899 33.398 32.500 -0.001 0.000 0.919 147 K HN 0.557 nan 8.250 nan 0.000 0.484 148 E N 1.975 122.175 120.200 -0.000 0.000 2.204 148 E HA -0.160 4.191 4.350 0.002 0.000 0.194 148 E C 1.600 178.200 176.600 -0.001 0.000 0.989 148 E CA 0.667 57.067 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 0.171 120.739 120.570 -0.002 0.000 2.423 149 I HA -0.241 3.930 4.170 0.002 0.000 0.254 149 I C 2.268 178.383 176.117 -0.003 0.000 1.151 149 I CA 0.824 62.122 61.300 -0.003 0.000 1.421 149 I CB -1.347 36.651 38.000 -0.004 0.000 1.079 149 I HN 0.227 nan 8.210 nan 0.000 0.431 150 L N 2.572 123.794 121.223 -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 3.074 57.913 54.840 -0.002 0.000 0.745 150 L CB -1.431 40.627 42.059 -0.001 0.000 0.892 150 L HN 0.524 nan 8.230 nan 0.000 0.431 151 T N -3.035 111.518 114.554 -0.001 0.000 2.881 151 T HA -0.205 4.146 4.350 0.002 0.000 0.270 151 T C 1.838 176.537 174.700 -0.001 0.000 1.068 151 T CA 1.338 63.438 62.100 -0.000 0.000 1.131 151 T CB -0.258 68.611 68.868 0.001 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.479 152 K N 0.907 121.305 120.400 -0.002 0.000 2.062 152 K HA 0.117 4.438 4.320 0.002 0.000 0.205 152 K C 2.326 178.923 176.600 -0.004 0.000 1.051 152 K CA 1.412 57.697 56.287 -0.003 0.000 0.941 152 K CB -0.469 32.028 32.500 -0.004 0.000 0.719 152 K HN 0.543 nan 8.250 nan 0.000 0.440 153 I N -0.306 120.261 120.570 -0.005 0.000 2.394 153 I HA -0.133 4.038 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 1.386 62.682 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 -0.009 nan 8.210 nan 0.000 0.425 154 A N 0.918 123.736 122.820 -0.003 0.000 1.883 154 A HA -0.206 4.115 4.320 0.002 0.000 0.217 154 A C 2.386 179.969 177.584 -0.002 0.000 1.186 154 A CA 2.335 54.371 52.037 -0.002 0.000 0.624 154 A CB -0.861 18.139 19.000 -0.000 0.000 0.822 154 A HN 0.563 nan 8.150 nan 0.000 0.444 155 M N 0.676 120.275 119.600 -0.002 0.000 2.296 155 M HA -0.100 4.381 4.480 0.002 0.000 0.265 155 M C 2.206 178.504 176.300 -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 -3.095 111.457 114.554 -0.004 0.000 3.055 156 T HA 0.022 4.373 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 1.363 63.460 62.100 -0.005 0.000 1.118 156 T CB -0.246 68.618 68.868 -0.007 0.000 0.909 156 T HN 0.268 nan 8.240 nan 0.000 0.501 157 S N 1.639 117.336 115.700 -0.004 0.000 2.387 157 S HA 0.118 4.589 4.470 0.002 0.000 0.226 157 S C 1.975 176.574 174.600 -0.003 0.000 1.026 157 S CA 1.166 59.363 58.200 -0.004 0.000 0.972 157 S CB -0.400 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 -0.800 119.769 120.570 -0.001 0.000 2.339 158 I HA -0.031 4.141 4.170 0.002 0.000 0.245 158 I C 1.592 177.709 176.117 -0.001 0.000 1.096 158 I CA 1.108 62.408 61.300 -0.000 0.000 1.408 158 I CB -1.318 36.682 38.000 0.001 0.000 1.092 158 I HN 0.142 nan 8.210 nan 0.000 0.423 159 T N 1.001 115.554 114.554 -0.002 0.000 13.199 159 T HA -0.331 4.020 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 2.264 64.362 62.100 -0.002 0.000 2.362 159 T CB -1.883 66.983 68.868 -0.003 0.000 2.811 159 T HN 0.885 nan 8.240 nan 0.000 0.634 160 G N -0.044 108.756 108.800 -0.000 0.000 5.364 160 G HA2 0.508 4.469 3.960 0.002 0.000 0.220 160 G HA3 0.508 4.469 3.960 0.002 0.000 0.220 160 G C 0.270 175.172 174.900 0.002 0.000 0.838 160 G CA 0.971 46.071 45.100 0.001 0.000 0.727 160 G HN 0.628 nan 8.290 nan 0.000 0.303 161 K N -0.690 119.711 120.400 0.002 0.000 9.558 161 K HA -0.270 4.051 4.320 0.002 0.000 0.506 161 K C 1.911 178.513 176.600 0.003 0.000 0.377 161 K CA 2.347 58.635 56.287 0.003 0.000 1.944 161 K CB -1.499 31.003 32.500 0.004 0.000 0.745 161 K HN 0.708 nan 8.250 nan 0.000 1.070 162 G N 0.062 108.864 108.800 0.004 0.000 3.194 162 G HA2 0.252 4.213 3.960 0.002 0.000 0.208 162 G HA3 0.252 4.213 3.960 0.002 0.000 0.208 162 G C 0.170 175.072 174.900 0.003 0.000 1.240 162 G CA 0.492 45.594 45.100 0.005 0.000 1.044 162 G HN 0.651 nan 8.290 nan 0.000 0.495 163 A N 0.410 123.231 122.820 0.001 0.000 2.488 163 A HA 0.448 4.769 4.320 0.002 0.000 0.249 163 A C 1.445 179.028 177.584 -0.000 0.000 1.083 163 A CA 0.357 52.394 52.037 -0.000 0.000 0.768 163 A CB 0.481 19.479 19.000 -0.002 0.000 1.017 163 A HN 0.543 nan 8.150 nan 0.000 0.496 164 E N 2.672 122.871 120.200 -0.001 0.000 2.051 164 E HA -0.171 4.180 4.350 0.002 0.000 0.192 164 E C 0.839 177.437 176.600 -0.003 0.000 0.991 164 E CA 1.720 58.119 56.400 -0.001 0.000 0.799 164 E CB -0.056 29.643 29.700 -0.001 0.000 0.748 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 K N 0.723 121.120 120.400 -0.005 0.000 2.244 165 K HA 0.403 4.724 4.320 0.002 0.000 0.263 165 K C -0.321 176.275 176.600 -0.007 0.000 1.103 165 K CA -0.029 56.254 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 4.443 127.259 122.820 -0.007 0.000 2.088 166 A HA -0.075 4.246 4.320 0.002 0.000 0.218 166 A C 0.613 178.190 177.584 -0.011 0.000 1.420 166 A CA 0.950 52.983 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 -0.080 176.514 176.600 -0.011 0.000 1.042 167 K CA 0.243 56.523 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 0.250 nan 8.250 nan 0.000 1.216 168 E N 2.130 122.323 120.200 -0.012 0.000 2.379 168 E HA 0.030 4.381 4.350 0.002 0.000 0.209 168 E C 0.666 177.259 176.600 -0.012 0.000 1.284 168 E CA 0.080 56.473 56.400 -0.012 0.000 1.333 168 E CB 0.433 30.126 29.700 -0.012 0.000 1.307 168 E HN 0.147 nan 8.360 nan 0.000 0.441 169 K N 1.510 121.903 120.400 -0.011 0.000 2.442 169 K HA -0.074 4.247 4.320 0.002 0.000 0.198 169 K C 1.725 178.318 176.600 -0.012 0.000 1.042 169 K CA 0.397 56.677 56.287 -0.012 0.000 0.958 169 K CB -0.483 32.010 32.500 -0.011 0.000 0.766 169 K HN 0.613 nan 8.250 nan 0.000 0.474 170 L N -0.302 120.915 121.223 -0.011 0.000 2.293 170 L HA -0.343 3.998 4.340 0.002 0.000 0.250 170 L C 1.881 178.745 176.870 -0.010 0.000 1.091 170 L CA 2.527 57.361 54.840 -0.010 0.000 0.838 170 L CB -1.439 40.614 42.059 -0.010 0.000 0.949 170 L HN 0.042 nan 8.230 nan 0.000 0.427 171 A N -0.781 122.033 122.820 -0.011 0.000 2.186 171 A HA -0.156 4.165 4.320 0.002 0.000 0.219 171 A C 1.999 179.575 177.584 -0.013 0.000 1.159 171 A CA 1.663 53.693 52.037 -0.011 0.000 0.680 171 A CB -0.680 18.313 19.000 -0.011 0.000 0.787 171 A HN 0.805 nan 8.150 nan 0.000 0.467 172 E N 0.199 120.390 120.200 -0.015 0.000 2.001 172 E HA -0.147 4.204 4.350 0.002 0.000 0.195 172 E C 1.959 178.549 176.600 -0.017 0.000 1.002 172 E CA 1.151 57.541 56.400 -0.018 0.000 0.819 172 E CB -0.419 29.270 29.700 -0.019 0.000 0.769 172 E HN 0.543 nan 8.360 nan 0.000 0.454 173 I N 1.308 121.869 120.570 -0.015 0.000 2.567 173 I HA -0.203 3.968 4.170 0.002 0.000 0.257 173 I C 2.370 178.481 176.117 -0.011 0.000 1.184 173 I CA 0.707 61.999 61.300 -0.013 0.000 1.451 173 I CB -0.789 37.204 38.000 -0.011 0.000 1.089 173 I HN 0.120 nan 8.210 nan 0.000 0.441 174 I N 0.484 121.048 120.570 -0.011 0.000 2.333 174 I HA -0.143 4.028 4.170 0.002 0.000 0.246 174 I C 2.543 178.655 176.117 -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 1.039 120.947 119.914 -0.011 0.000 2.332 175 V HA -0.264 3.857 4.120 0.002 0.000 0.248 175 V C 2.351 178.438 176.094 -0.011 0.000 1.055 175 V CA 1.657 63.951 62.300 -0.011 0.000 1.038 175 V CB -0.720 31.095 31.823 -0.014 0.000 0.651 175 V HN 0.314 nan 8.190 nan 0.000 0.450 176 E N 0.390 120.583 120.200 -0.012 0.000 2.204 176 E HA -0.099 4.252 4.350 0.002 0.000 0.195 176 E C 2.151 178.747 176.600 -0.007 0.000 0.990 176 E CA 1.314 57.708 56.400 -0.011 0.000 0.821 176 E CB -0.522 29.170 29.700 -0.013 0.000 0.750 176 E HN 0.619 nan 8.360 nan 0.000 0.477 177 A N 0.028 122.844 122.820 -0.007 0.000 1.975 177 A HA -0.028 4.293 4.320 0.002 0.000 0.215 177 A C 2.291 179.873 177.584 -0.003 0.000 1.170 177 A CA 0.662 52.696 52.037 -0.004 0.000 0.656 177 A CB -0.216 18.781 19.000 -0.005 0.000 0.821 177 A HN 0.144 nan 8.150 nan 0.000 0.449 178 V N -0.352 119.559 119.914 -0.004 0.000 2.626 178 V HA -0.165 3.956 4.120 0.002 0.000 0.252 178 V C 2.681 178.775 176.094 -0.001 0.000 1.067 178 V CA 2.163 64.462 62.300 -0.003 0.000 1.081 178 V CB -0.507 31.313 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 -0.039 4.432 4.470 0.002 0.000 0.221 179 S C 2.215 176.817 174.600 0.003 0.000 1.032 179 S CA 1.185 59.386 58.200 0.001 0.000 0.973 179 S CB -0.268 62.930 63.200 -0.002 0.000 0.849 179 S HN 0.577 nan 8.310 nan 0.000 0.465 180 A N 0.885 123.705 122.820 0.001 0.000 1.986 180 A HA -0.076 4.245 4.320 0.002 0.000 0.220 180 A C 2.322 179.907 177.584 0.002 0.000 1.171 180 A CA 1.795 53.834 52.037 0.002 0.000 0.640 180 A CB -1.166 17.834 19.000 0.000 0.000 0.811 180 A HN 0.563 nan 8.150 nan 0.000 0.451 181 V N -0.799 119.116 119.914 0.001 0.000 2.759 181 V HA -0.121 4.000 4.120 0.002 0.000 0.256 181 V C 2.229 178.324 176.094 0.003 0.000 1.080 181 V CA 2.057 64.358 62.300 0.002 0.000 1.101 181 V CB -0.054 31.769 31.823 0.001 0.000 0.698 181 V HN 0.334 nan 8.190 nan 0.000 0.477 182 V N 0.349 120.266 119.914 0.004 0.000 2.548 182 V HA -0.176 3.945 4.120 0.002 0.000 0.249 182 V C 2.229 178.327 176.094 0.006 0.000 1.055 182 V CA 2.637 64.940 62.300 0.006 0.000 1.065 182 V CB -0.211 31.617 31.823 0.008 0.000 0.681 182 V HN 0.809 nan 8.190 nan 0.000 0.462 183 D N 0.288 120.692 120.400 0.006 0.000 2.077 183 D HA -0.173 4.468 4.640 0.002 0.000 0.196 183 D C 1.177 177.479 176.300 0.003 0.000 0.986 183 D CA 1.451 55.455 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 0.558 nan 8.370 nan 0.000 0.453 184 D N -0.431 119.970 120.400 0.002 0.000 2.810 184 D HA -0.226 4.415 4.640 0.002 0.000 0.224 184 D C 0.191 176.491 176.300 0.001 0.000 1.222 184 D CA 0.697 54.698 54.000 0.001 0.000 0.698 184 D CB -0.884 39.917 40.800 0.001 0.000 0.961 184 D HN 0.385 nan 8.370 nan 0.000 0.403 185 E N 0.092 120.292 120.200 0.000 0.000 2.460 185 E HA 0.330 4.681 4.350 0.002 0.000 0.200 185 E C 1.824 178.424 176.600 -0.001 0.000 1.011 185 E CA 0.930 57.330 56.400 -0.000 0.000 0.912 185 E CB 0.045 29.745 29.700 -0.001 0.000 0.953 185 E HN 0.560 nan 8.360 nan 0.000 0.494 186 G N 0.940 109.740 108.800 -0.000 0.000 2.213 186 G HA2 -0.369 3.592 3.960 0.002 0.000 0.236 186 G HA3 -0.369 3.592 3.960 0.002 0.000 0.236 186 G C 0.966 175.866 174.900 -0.001 0.000 0.991 186 G CA 0.720 45.820 45.100 -0.000 0.000 0.629 186 G HN 0.423 nan 8.290 nan 0.000 0.517 187 K N -2.022 118.377 120.400 -0.001 0.000 2.824 187 K HA 0.383 4.704 4.320 0.002 0.000 0.178 187 K C 1.683 178.282 176.600 -0.001 0.000 1.749 187 K CA 0.561 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 2.093 178.188 176.094 0.000 0.000 1.082 188 V CA 2.319 64.619 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 1.958 122.359 120.400 0.001 0.000 2.149 189 D HA -0.243 4.398 4.640 0.002 0.000 0.201 189 D C 1.859 178.160 176.300 0.000 0.000 0.972 189 D CA 1.444 55.445 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 0.254 120.654 120.400 -0.000 0.000 2.432 190 K HA -0.029 4.292 4.320 0.002 0.000 0.196 190 K C 0.862 177.461 176.600 -0.001 0.000 1.038 190 K CA 0.669 56.955 56.287 -0.001 0.000 0.986 190 K CB 0.224 32.723 32.500 -0.001 0.000 0.782 190 K HN -0.117 nan 8.250 nan 0.000 0.485 191 D N 1.764 122.164 120.400 -0.001 0.000 2.194 191 D HA -0.062 4.579 4.640 0.002 0.000 0.204 191 D C 1.964 178.265 176.300 0.000 0.000 0.964 191 D CA 0.869 54.869 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 -0.118 121.106 121.223 0.001 0.000 2.044 192 L HA 0.033 4.374 4.340 0.002 0.000 0.205 192 L C 2.295 179.166 176.870 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 -1.216 119.354 120.570 0.000 0.000 2.567 193 I HA -0.116 4.055 4.170 0.002 0.000 0.257 193 I C 1.544 177.660 176.117 -0.002 0.000 1.184 193 I CA 0.455 61.754 61.300 -0.002 0.000 1.451 193 I CB -0.891 37.107 38.000 -0.003 0.000 1.089 193 I HN 0.302 nan 8.210 nan 0.000 0.441 194 K N 2.536 122.935 120.400 -0.001 0.000 2.561 194 K HA -0.053 4.268 4.320 0.002 0.000 0.280 194 K C 0.354 176.955 176.600 0.001 0.000 0.975 194 K CA 0.689 56.976 56.287 -0.001 0.000 1.024 194 K CB 1.175 33.675 32.500 -0.000 0.000 0.883 194 K HN 0.369 nan 8.250 nan 0.000 0.496 195 I N -0.750 119.820 120.570 -0.001 0.000 1.736 195 I HA -0.217 3.954 4.170 0.002 0.000 0.272 195 I C -0.033 176.083 176.117 -0.002 0.000 2.085 195 I CA 0.521 61.821 61.300 0.001 0.000 2.053 195 I CB -1.553 36.451 38.000 0.007 0.000 2.324 195 I HN 0.779 nan 8.210 nan 0.000 0.548 196 E N 0.478 120.678 120.200 -0.001 0.000 2.437 196 E HA 0.704 5.055 4.350 0.002 0.000 0.253 196 E C -0.799 175.796 176.600 -0.008 0.000 0.905 196 E CA -0.380 56.018 56.400 -0.004 0.000 0.871 196 E CB 2.573 32.274 29.700 0.001 0.000 1.649 196 E HN 0.249 nan 8.360 nan 0.000 0.422 197 K N -0.014 120.381 120.400 -0.009 0.000 2.078 197 K HA 0.219 4.540 4.320 0.002 0.000 0.250 197 K C -0.771 175.824 176.600 -0.008 0.000 0.774 197 K CA 0.297 56.577 56.287 -0.011 0.000 0.630 197 K CB 0.238 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 -0.401 119.995 120.400 -0.008 0.000 2.076 198 K HA -0.300 4.021 4.320 0.002 0.000 0.110 198 K C -0.448 176.154 176.600 0.002 0.000 1.313 198 K CA 1.767 58.053 56.287 -0.002 0.000 0.536 198 K CB -2.228 30.273 32.500 0.001 0.000 0.519 198 K HN 0.821 nan 8.250 nan 0.000 0.982 199 S N 0.035 115.740 115.700 0.009 0.000 3.682 199 S HA -0.049 4.422 4.470 0.002 0.000 0.354 199 S C 0.035 174.645 174.600 0.016 0.000 1.034 199 S CA 0.917 59.126 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 0.874 123.700 122.820 0.011 0.000 2.450 201 A HA 0.710 5.031 4.320 0.002 0.000 0.255 201 A C 1.191 178.779 177.584 0.007 0.000 1.096 201 A CA 1.085 53.128 52.037 0.010 0.000 0.778 201 A CB -0.502 18.504 19.000 0.011 0.000 1.031 201 A HN 2.235 nan 8.150 nan 0.000 0.494 202 S N -0.060 115.645 115.700 0.008 0.000 3.486 202 S HA -0.202 4.269 4.470 0.002 0.000 0.632 202 S C 0.176 174.779 174.600 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 1.159 nan 8.310 nan 0.000 1.613 203 I N 1.077 121.649 120.570 0.003 0.000 3.850 203 I HA 0.666 4.837 4.170 0.002 0.000 0.272 203 I C -0.194 175.921 176.117 -0.003 0.000 1.109 203 I CA -0.109 61.191 61.300 0.001 0.000 1.282 203 I CB 1.005 39.008 38.000 0.004 0.000 1.337 203 I HN 0.852 nan 8.210 nan 0.000 0.438 204 D N -0.347 120.050 120.400 -0.004 0.000 4.144 204 D HA -0.129 4.512 4.640 0.002 0.000 0.235 204 D C -1.518 174.775 176.300 -0.010 0.000 1.572 204 D CA -0.209 53.786 54.000 -0.007 0.000 1.132 204 D CB -0.643 40.152 40.800 -0.007 0.000 0.751 204 D HN 0.469 nan 8.370 nan 0.000 0.910 205 D N 0.745 121.138 120.400 -0.013 0.000 2.317 205 D HA 0.526 5.167 4.640 0.002 0.000 0.234 205 D C -0.542 175.745 176.300 -0.022 0.000 1.112 205 D CA 0.386 54.376 54.000 -0.016 0.000 0.840 205 D CB 0.469 41.259 40.800 -0.015 0.000 1.078 205 D HN 0.435 nan 8.370 nan 0.000 0.486 206 T N 0.593 115.131 114.554 -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 61.119 62.100 -0.036 0.000 1.041 206 T CB 2.993 71.836 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 1.846 31.527 29.700 -0.032 0.000 1.381 207 E HN 1.546 nan 8.360 nan 0.000 0.436 208 L N 1.197 122.392 121.223 -0.046 0.000 2.351 208 L HA -0.233 4.108 4.340 0.002 0.000 0.457 208 L C 0.618 177.457 176.870 -0.052 0.000 1.140 208 L CA 1.628 56.440 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 1.212 121.734 120.570 -0.080 0.000 6.267 209 I HA -0.382 3.789 4.170 0.002 0.000 0.126 209 I C 1.614 177.699 176.117 -0.053 0.000 1.812 209 I CA 2.156 63.402 61.300 -0.089 0.000 2.110 209 I CB -1.178 36.789 38.000 -0.054 0.000 3.441 209 I HN 0.991 nan 8.210 nan 0.000 0.191 210 K N 1.624 121.989 120.400 -0.058 0.000 2.274 210 K HA -0.293 4.028 4.320 0.002 0.000 0.197 210 K C 1.369 177.946 176.600 -0.038 0.000 0.690 210 K CA 3.238 59.499 56.287 -0.045 0.000 1.049 210 K CB -1.695 30.778 32.500 -0.046 0.000 0.632 210 K HN 0.558 nan 8.250 nan 0.000 0.835 211 G N -1.371 107.406 108.800 -0.038 0.000 2.762 211 G HA2 0.310 4.271 3.960 0.002 0.000 0.209 211 G HA3 0.310 4.271 3.960 0.002 0.000 0.209 211 G C -0.458 174.429 174.900 -0.021 0.000 1.134 211 G CA 0.560 45.624 45.100 -0.060 0.000 0.781 211 G HN 0.714 nan 8.290 nan 0.000 0.528 212 V N 1.185 121.115 119.914 0.026 0.000 2.809 212 V HA 0.382 4.503 4.120 0.002 0.000 0.290 212 V C -0.172 175.990 176.094 0.113 0.000 1.305 212 V CA -0.819 61.516 62.300 0.058 0.000 0.939 212 V CB 1.550 33.406 31.823 0.056 0.000 1.081 212 V HN 0.092 nan 8.190 nan 0.000 0.439 213 L N 6.426 127.704 121.223 0.093 0.000 2.433 213 L HA 0.226 4.567 4.340 0.002 0.000 0.200 213 L C 1.763 178.691 176.870 0.096 0.000 1.059 213 L CA 2.212 57.126 54.840 0.123 0.000 0.835 213 L CB 0.203 42.311 42.059 0.082 0.000 1.076 213 L HN 0.679 nan 8.230 nan 0.000 0.481 214 V N 0.848 120.795 119.914 0.055 0.000 1.596 214 V HA -0.410 3.711 4.120 0.002 0.000 0.018 214 V C -0.058 176.053 176.094 0.029 0.000 0.590 214 V CA 2.390 64.704 62.300 0.023 0.000 1.578 214 V CB -1.369 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 -2.167 118.274 120.400 0.068 0.000 2.547 215 D HA 0.668 5.309 4.640 0.002 0.000 0.231 215 D C -0.470 175.879 176.300 0.082 0.000 1.099 215 D CA -0.622 53.430 54.000 0.087 0.000 0.901 215 D CB 1.572 42.465 40.800 0.155 0.000 1.478 215 D HN 0.180 nan 8.370 nan 0.000 0.471 216 K N 1.804 122.248 120.400 0.072 0.000 2.604 216 K HA 0.600 4.921 4.320 0.002 0.000 0.247 216 K C -1.509 175.124 176.600 0.055 0.000 0.956 216 K CA -0.328 55.995 56.287 0.060 0.000 0.896 216 K CB 0.742 33.270 32.500 0.046 0.000 1.131 216 K HN 0.302 nan 8.250 nan 0.000 0.440 217 E N 2.523 122.753 120.200 0.050 0.000 2.565 217 E HA 0.030 4.381 4.350 0.002 0.000 0.289 217 E C -0.543 176.072 176.600 0.025 0.000 1.182 217 E CA -0.235 56.187 56.400 0.037 0.000 0.932 217 E CB 0.510 30.233 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 0.369 176.661 176.300 -0.013 0.000 0.988 218 R CA 0.221 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 0.928 120.837 119.914 -0.010 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 63.011 62.300 -0.027 0.000 2.056 219 V CB -0.925 30.859 31.823 -0.065 0.000 2.484 219 V HN 0.660 nan 8.190 nan 0.000 0.509 220 S N 2.954 118.643 115.700 -0.019 0.000 2.536 220 S HA 0.301 4.772 4.470 0.002 0.000 0.290 220 S C 0.840 175.432 174.600 -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 2.796 125.612 122.820 -0.006 0.000 2.444 221 A HA 0.446 4.767 4.320 0.002 0.000 0.273 221 A C 0.520 178.102 177.584 -0.004 0.000 1.136 221 A CA 0.102 52.135 52.037 -0.006 0.000 0.799 221 A CB 0.305 19.304 19.000 -0.001 0.000 1.081 221 A HN 0.931 nan 8.150 nan 0.000 0.509 222 Q N 1.987 121.782 119.800 -0.008 0.000 2.039 222 Q HA 0.168 4.509 4.340 0.002 0.000 0.153 222 Q C 0.043 176.036 176.000 -0.012 0.000 0.617 222 Q CA 1.496 57.296 55.803 -0.005 0.000 0.885 222 Q CB 0.085 28.819 28.738 -0.007 0.000 1.090 222 Q HN 1.128 nan 8.270 nan 0.000 0.300 223 M N -1.479 118.108 119.600 -0.021 0.000 5.749 223 M HA 0.395 4.876 4.480 0.002 0.000 0.676 223 M C -2.340 173.938 176.300 -0.036 0.000 2.451 223 M CA -0.592 54.693 55.300 -0.024 0.000 0.248 223 M CB 1.631 34.218 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 1.199 178.470 177.300 -0.048 0.000 1.151 224 P CA 1.262 64.329 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 0.486 120.866 120.400 -0.033 0.000 2.152 225 K HA -0.095 4.226 4.320 0.002 0.000 0.206 225 K C 1.301 177.884 176.600 -0.028 0.000 1.048 225 K CA 1.421 57.693 56.287 -0.025 0.000 0.933 225 K CB -0.253 32.238 32.500 -0.015 0.000 0.721 225 K HN 0.096 nan 8.250 nan 0.000 0.447 226 K N -1.138 119.244 120.400 -0.030 0.000 2.580 226 K HA 0.295 4.616 4.320 0.002 0.000 0.287 226 K C -0.388 176.188 176.600 -0.040 0.000 1.005 226 K CA 0.032 56.301 56.287 -0.029 0.000 1.200 226 K CB 0.894 33.381 32.500 -0.023 0.000 1.568 226 K HN -0.053 nan 8.250 nan 0.000 0.685 227 V N -0.747 119.146 119.914 -0.035 0.000 6.016 227 V HA -0.203 3.918 4.120 0.002 0.000 0.265 227 V C -0.424 175.643 176.094 -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 2.834 117.365 114.554 -0.037 0.000 2.900 228 T HA 0.352 4.703 4.350 0.002 0.000 0.307 228 T C 0.735 175.416 174.700 -0.033 0.000 1.065 228 T CA 0.719 62.795 62.100 -0.040 0.000 1.105 228 T CB 0.341 69.195 68.868 -0.023 0.000 0.979 228 T HN 1.102 nan 8.240 nan 0.000 0.544 229 D N -0.201 120.180 120.400 -0.033 0.000 2.746 229 D HA -0.206 4.435 4.640 0.002 0.000 0.236 229 D C 1.125 177.411 176.300 -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 -0.067 4.254 4.320 0.002 0.000 0.220 230 A C 1.089 178.656 177.584 -0.029 0.000 1.170 230 A CA 2.324 54.333 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 -4.289 116.105 120.400 -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 0.012 0.000 0.997 231 K CB -1.471 31.033 32.500 0.007 0.000 1.478 231 K HN 0.417 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 0.944 177.128 176.117 0.111 0.000 1.171 232 I CA 1.796 63.142 61.300 0.077 0.000 1.430 232 I CB -0.308 37.725 38.000 0.056 0.000 1.105 232 I HN 0.633 nan 8.210 nan 0.000 0.453 233 A N 0.663 123.544 122.820 0.102 0.000 2.632 233 A HA 0.101 4.422 4.320 0.002 0.000 0.229 233 A C 0.281 178.055 177.584 0.316 0.000 1.047 233 A CA 0.939 53.061 52.037 0.141 0.000 0.754 233 A CB -0.151 18.895 19.000 0.075 0.000 0.969 233 A HN 0.619 nan 8.150 nan 0.000 0.509 234 L N 1.608 122.992 121.223 0.268 0.000 3.165 234 L HA 0.367 4.708 4.340 0.002 0.000 0.327 234 L C -0.329 176.668 176.870 0.211 0.000 1.294 234 L CA -0.346 54.650 54.840 0.260 0.000 0.838 234 L CB 0.219 42.303 42.059 0.043 0.000 1.274 234 L HN 0.598 nan 8.230 nan 0.000 0.590 235 L N 1.557 122.960 121.223 0.300 0.000 2.369 235 L HA 0.418 4.759 4.340 0.002 0.000 0.279 235 L C -0.803 176.227 176.870 0.268 0.000 1.108 235 L CA 0.720 55.676 54.840 0.194 0.000 0.852 235 L CB 0.733 42.868 42.059 0.126 0.000 1.169 235 L HN 0.522 nan 8.230 nan 0.000 0.452 236 N N 4.392 123.173 118.700 0.136 0.000 3.012 236 N HA 0.367 5.108 4.740 0.002 0.000 0.270 236 N C -1.330 174.226 175.510 0.077 0.000 1.469 236 N CA -0.066 53.053 53.050 0.114 0.000 0.928 236 N CB 0.109 38.596 38.487 0.000 0.000 1.219 236 N HN 0.653 nan 8.380 nan 0.000 0.492 237 c N 1.134 119.788 118.600 0.091 0.000 3.435 237 c HA 0.067 4.638 4.570 0.002 0.000 0.363 237 c C -0.109 174.006 174.090 0.041 0.000 0.897 237 c CA -1.425 54.939 56.329 0.058 0.000 3.727 237 c CB -1.682 40.853 42.510 0.042 0.000 1.217 237 c HN 0.640 nan 8.230 nan 0.000 0.587 238 A N 4.501 127.343 122.820 0.037 0.000 2.290 238 A HA 0.918 5.239 4.320 0.002 0.000 0.310 238 A C -0.469 177.126 177.584 0.017 0.000 1.202 238 A CA -0.226 51.825 52.037 0.023 0.000 0.837 238 A CB 0.484 19.496 19.000 0.019 0.000 1.139 238 A HN 0.729 nan 8.150 nan 0.000 0.509 239 I N 1.058 121.635 120.570 0.011 0.000 2.892 239 I HA 0.547 4.718 4.170 0.002 0.000 0.306 239 I C -0.340 175.778 176.117 0.002 0.000 1.078 239 I CA -0.527 60.778 61.300 0.008 0.000 1.032 239 I CB 2.368 40.373 38.000 0.008 0.000 1.229 239 I HN 0.752 nan 8.210 nan 0.000 0.435 240 E N 2.551 122.751 120.200 0.001 0.000 2.235 240 E HA 0.574 4.925 4.350 0.002 0.000 0.265 240 E C -0.714 175.883 176.600 -0.005 0.000 0.940 240 E CA -0.787 55.610 56.400 -0.005 0.000 0.819 240 E CB 1.606 31.303 29.700 -0.004 0.000 1.206 240 E HN 0.444 nan 8.360 nan 0.000 0.409 241 I N 1.881 122.445 120.570 -0.009 0.000 2.224 241 I HA 0.130 4.301 4.170 0.002 0.000 0.293 241 I C 0.021 176.134 176.117 -0.007 0.000 1.155 241 I CA -0.682 60.613 61.300 -0.008 0.000 1.297 241 I CB -0.103 37.889 38.000 -0.012 0.000 1.487 241 I HN 0.490 nan 8.210 nan 0.000 0.564 242 K N 6.946 127.345 120.400 -0.003 0.000 3.077 242 K HA -0.061 4.260 4.320 0.002 0.000 0.269 242 K C 0.517 177.118 176.600 0.002 0.000 0.973 242 K CA 0.914 57.201 56.287 0.001 0.000 1.162 242 K CB -1.021 31.481 32.500 0.003 0.000 1.079 242 K HN 0.869 nan 8.250 nan 0.000 0.456 243 E N -1.351 118.848 120.200 -0.001 0.000 3.673 243 E HA -0.187 4.164 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 -0.151 114.401 114.554 -0.003 0.000 2.823 244 T HA 0.526 4.877 4.350 0.002 0.000 0.279 244 T C 0.120 174.817 174.700 -0.005 0.000 0.998 244 T CA 0.219 62.316 62.100 -0.003 0.000 0.994 244 T CB 2.034 70.902 68.868 -0.001 0.000 0.960 244 T HN 0.302 nan 8.240 nan 0.000 0.448 245 E N 0.143 120.339 120.200 -0.006 0.000 1.744 245 E HA -0.047 4.304 4.350 0.002 0.000 0.249 245 E C 1.533 178.129 176.600 -0.007 0.000 1.063 245 E CA 1.020 57.416 56.400 -0.007 0.000 1.656 245 E CB -0.854 28.841 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 1.201 175.896 174.700 -0.010 0.000 1.940 246 T CA 2.154 64.247 62.100 -0.012 0.000 0.846 246 T CB -1.063 67.797 68.868 -0.012 0.000 0.814 246 T HN 0.509 nan 8.240 nan 0.000 0.385 247 D N 0.350 120.746 120.400 -0.008 0.000 2.328 247 D HA -0.330 4.311 4.640 0.002 0.000 0.167 247 D C 1.322 177.617 176.300 -0.008 0.000 1.205 247 D CA 3.074 57.070 54.000 -0.006 0.000 1.128 247 D CB -1.566 39.230 40.800 -0.005 0.000 1.157 247 D HN 1.837 nan 8.370 nan 0.000 0.468 248 A N 0.092 122.906 122.820 -0.011 0.000 4.989 248 A HA -0.371 3.950 4.320 0.002 0.000 0.363 248 A C 1.374 178.952 177.584 -0.011 0.000 1.592 248 A CA 4.368 56.396 52.037 -0.014 0.000 0.704 248 A CB -1.413 17.577 19.000 -0.017 0.000 1.532 248 A HN 1.146 nan 8.150 nan 0.000 0.440 249 E N -4.606 115.589 120.200 -0.010 0.000 1.070 249 E HA 0.138 4.489 4.350 0.002 0.000 0.203 249 E C -0.309 176.287 176.600 -0.007 0.000 0.978 249 E CA 0.925 57.320 56.400 -0.007 0.000 0.828 249 E CB -0.397 29.298 29.700 -0.008 0.000 4.933 249 E HN 1.655 nan 8.360 nan 0.000 0.563 250 I N 0.615 121.179 120.570 -0.009 0.000 2.785 250 I HA 0.569 4.740 4.170 0.002 0.000 0.293 250 I C -1.912 174.197 176.117 -0.014 0.000 1.446 250 I CA -0.168 61.126 61.300 -0.009 0.000 1.028 250 I CB 1.681 39.676 38.000 -0.008 0.000 1.349 250 I HN 0.121 nan 8.210 nan 0.000 0.438 251 R N 6.782 127.274 120.500 -0.013 0.000 2.728 251 R HA 0.560 4.901 4.340 0.002 0.000 0.259 251 R C -0.862 175.429 176.300 -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 0.686 nan 8.270 nan 0.000 0.472 252 I N 2.293 122.847 120.570 -0.027 0.000 6.063 252 I HA -0.339 3.832 4.170 0.002 0.000 0.126 252 I C 0.878 177.013 176.117 0.030 0.000 1.820 252 I CA 0.749 62.051 61.300 0.003 0.000 2.040 252 I CB -1.558 36.464 38.000 0.037 0.000 3.431 252 I HN 0.841 nan 8.210 nan 0.000 0.170 253 T N -0.364 114.199 114.554 0.015 0.000 2.665 253 T HA -0.202 4.149 4.350 0.002 0.000 0.268 253 T C 0.779 175.500 174.700 0.035 0.000 1.035 253 T CA 2.000 64.112 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 0.529 nan 8.240 nan 0.000 0.438 254 D N 1.507 121.937 120.400 0.050 0.000 2.255 254 D HA 0.268 4.909 4.640 0.002 0.000 0.249 254 D C -1.836 174.512 176.300 0.079 0.000 1.078 254 D CA -1.736 52.300 54.000 0.060 0.000 0.896 254 D CB 0.980 41.817 40.800 0.062 0.000 1.194 254 D HN 0.120 nan 8.370 nan 0.000 0.429 255 P HA 0.326 nan 4.420 nan 0.000 0.289 255 P C 0.031 177.348 177.300 0.028 0.000 1.299 255 P CA -0.049 63.076 63.100 0.041 0.000 0.766 255 P CB 0.877 32.592 31.700 0.024 0.000 1.226 256 A N -0.473 122.349 122.820 0.003 0.000 2.829 256 A HA -0.202 4.119 4.320 0.002 0.000 0.323 256 A C 0.780 178.322 177.584 -0.071 0.000 1.928 256 A CA 1.460 53.483 52.037 -0.024 0.000 0.992 256 A CB -2.739 16.250 19.000 -0.017 0.000 1.436 256 A HN 0.561 nan 8.150 nan 0.000 0.655 257 K N 0.870 121.216 120.400 -0.091 0.000 2.652 257 K HA 0.337 4.658 4.320 0.002 0.000 0.239 257 K C 0.216 176.526 176.600 -0.485 0.000 1.235 257 K CA 0.522 56.687 56.287 -0.204 0.000 1.191 257 K CB -0.683 31.730 32.500 -0.146 0.000 1.348 257 K HN 0.492 nan 8.250 nan 0.000 0.239 258 L N 0.158 121.134 121.223 -0.411 0.000 2.640 258 L HA 0.199 4.540 4.340 0.002 0.000 0.230 258 L C 1.640 178.240 176.870 -0.450 0.000 1.123 258 L CA 0.385 54.889 54.840 -0.560 0.000 0.900 258 L CB -0.148 41.835 42.059 -0.127 0.000 1.146 258 L HN 0.326 nan 8.230 nan 0.000 0.484 259 M N -0.970 118.427 119.600 -0.338 0.000 2.446 259 M HA -0.154 4.327 4.480 0.002 0.000 0.263 259 M C 1.963 178.143 176.300 -0.200 0.000 1.066 259 M CA 1.262 56.440 55.300 -0.203 0.000 1.087 259 M CB -0.127 32.386 32.600 -0.146 0.000 1.406 259 M HN 0.212 nan 8.290 nan 0.000 0.459 260 E N 0.726 120.715 120.200 -0.352 0.000 2.079 260 E HA -0.054 4.297 4.350 0.002 0.000 0.191 260 E C 1.772 178.370 176.600 -0.004 0.000 0.961 260 E CA 1.142 57.432 56.400 -0.183 0.000 0.823 260 E CB 0.012 29.602 29.700 -0.183 0.000 0.789 260 E HN 0.397 nan 8.360 nan 0.000 0.459 261 F N 1.565 121.515 119.950 0.001 0.000 2.192 261 F HA -0.196 4.332 4.527 0.002 0.000 0.301 261 F C 2.331 178.130 175.800 -0.001 0.000 1.079 261 F CA 0.527 58.527 58.000 -0.001 0.000 1.303 261 F CB -0.963 38.037 39.000 -0.001 0.000 1.024 261 F HN 0.084 nan 8.300 nan 0.000 0.494 262 I N 0.025 120.667 120.570 0.120 0.000 2.233 262 I HA -0.140 4.031 4.170 0.002 0.000 0.243 262 I C 2.266 178.414 176.117 0.051 0.000 1.093 262 I CA 1.038 62.380 61.300 0.070 0.000 1.380 262 I CB -1.392 36.624 38.000 0.025 0.000 1.067 262 I HN 0.119 nan 8.210 nan 0.000 0.413 263 E N 0.979 121.200 120.200 0.035 0.000 2.150 263 E HA -0.222 4.129 4.350 0.002 0.000 0.193 263 E C 2.128 178.752 176.600 0.041 0.000 0.985 263 E CA 1.142 57.561 56.400 0.033 0.000 0.814 263 E CB -0.172 29.539 29.700 0.019 0.000 0.752 263 E HN 0.701 nan 8.360 nan 0.000 0.466 264 Q N 0.903 120.740 119.800 0.062 0.000 2.119 264 Q HA -0.118 4.223 4.340 0.002 0.000 0.201 264 Q C 1.924 177.946 176.000 0.036 0.000 0.972 264 Q CA 1.317 57.155 55.803 0.059 0.000 0.847 264 Q CB -0.205 28.591 28.738 0.096 0.000 0.903 264 Q HN -0.033 nan 8.270 nan 0.000 0.433 265 E N 1.115 121.341 120.200 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 57.832 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 0.717 nan 8.360 nan 0.000 0.452 266 E N 0.557 120.756 120.200 -0.002 0.000 2.153 266 E HA -0.238 4.113 4.350 0.002 0.000 0.194 266 E C 1.926 178.476 176.600 -0.084 0.000 0.988 266 E CA 1.549 57.932 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 1.728 57.981 56.287 -0.058 0.000 0.938 267 K CB -0.410 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 -0.190 119.380 119.600 -0.050 0.000 2.213 268 M HA -0.094 4.387 4.480 0.002 0.000 0.263 268 M C 0.999 177.258 176.300 -0.069 0.000 1.062 268 M CA 1.309 56.581 55.300 -0.046 0.000 1.105 268 M CB 0.087 32.671 32.600 -0.027 0.000 1.385 268 M HN 0.208 nan 8.290 nan 0.000 0.417 269 L N 0.435 121.600 121.223 -0.096 0.000 2.375 269 L HA -0.058 4.283 4.340 0.002 0.000 0.215 269 L C 2.268 179.027 176.870 -0.184 0.000 1.108 269 L CA 1.343 56.116 54.840 -0.112 0.000 0.830 269 L CB -1.106 40.897 42.059 -0.093 0.000 0.959 269 L HN 0.460 nan 8.230 nan 0.000 0.457 270 K N 0.592 120.818 120.400 -0.290 0.000 2.148 270 K HA -0.187 4.134 4.320 0.002 0.000 0.204 270 K C 1.337 177.813 176.600 -0.207 0.000 1.050 270 K CA 1.806 57.815 56.287 -0.463 0.000 0.942 270 K CB -0.266 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 0.375 120.702 120.400 -0.123 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 0.631 54.596 54.000 -0.058 0.000 0.846 271 D CB -0.077 40.700 40.800 -0.038 0.000 0.962 271 D HN 0.112 nan 8.370 nan 0.000 0.490 272 M N 0.907 120.474 119.600 -0.055 0.000 2.319 272 M HA 0.048 4.529 4.480 0.002 0.000 0.265 272 M C 1.706 177.987 176.300 -0.033 0.000 1.068 272 M CA 0.772 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 -2.907 116.977 119.914 -0.049 0.000 2.878 273 V HA 0.199 4.320 4.120 0.002 0.000 0.250 273 V C 2.175 178.264 176.094 -0.009 0.000 1.075 273 V CA 1.062 63.344 62.300 -0.030 0.000 1.096 273 V CB -1.915 29.884 31.823 -0.040 0.000 0.724 273 V HN 0.318 nan 8.190 nan 0.000 0.467 274 A N 1.948 124.763 122.820 -0.009 0.000 1.929 274 A HA -0.113 4.208 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 1.602 53.646 52.037 0.012 0.000 0.628 274 A CB -0.437 18.575 19.000 0.020 0.000 0.816 274 A HN 0.781 nan 8.150 nan 0.000 0.444 275 E N -0.210 119.988 120.200 -0.002 0.000 2.152 275 E HA -0.114 4.237 4.350 0.002 0.000 0.192 275 E C 1.512 178.113 176.600 0.001 0.000 0.983 275 E CA 1.229 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 1.963 178.083 176.117 0.005 0.000 1.163 276 I CA 1.095 62.398 61.300 0.004 0.000 1.457 276 I CB -0.129 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 0.918 121.320 120.400 0.003 0.000 2.228 277 K HA 0.058 4.379 4.320 0.002 0.000 0.202 277 K C 1.997 178.599 176.600 0.003 0.000 1.051 277 K CA 1.069 57.357 56.287 0.002 0.000 0.960 277 K CB -0.180 32.322 32.500 0.002 0.000 0.743 277 K HN 0.335 nan 8.250 nan 0.000 0.458 278 A N 0.713 123.536 122.820 0.004 0.000 2.032 278 A HA -0.142 4.179 4.320 0.002 0.000 0.221 278 A C 2.160 179.747 177.584 0.005 0.000 1.165 278 A CA 2.005 54.045 52.037 0.004 0.000 0.645 278 A CB -0.539 18.463 19.000 0.004 0.000 0.807 278 A HN 0.339 nan 8.150 nan 0.000 0.453 279 S N -1.467 114.237 115.700 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 1.094 59.300 58.200 0.009 0.000 0.957 279 S CB -0.480 62.728 63.200 0.014 0.000 0.764 279 S HN 1.714 nan 8.310 nan 0.000 0.514 280 G N 0.597 109.401 108.800 0.006 0.000 2.179 280 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 280 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 280 G C 0.693 175.597 174.900 0.007 0.000 1.010 280 G CA 0.644 45.747 45.100 0.004 0.000 0.736 280 G HN 0.684 nan 8.290 nan 0.000 0.513 281 A N -0.645 122.182 122.820 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 2.066 54.114 52.037 0.019 0.000 0.620 281 A CB -0.240 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 -2.633 116.062 118.700 -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 -0.074 0.000 1.207 282 N CA 1.233 54.262 53.050 -0.034 0.000 3.569 282 N CB -1.418 37.048 38.487 -0.035 0.000 0.738 282 N HN 0.718 nan 8.380 nan 0.000 0.356 283 V N 3.358 123.213 119.914 -0.099 0.000 2.637 283 V HA 0.399 4.520 4.120 0.002 0.000 0.296 283 V C -0.247 175.639 176.094 -0.347 0.000 1.046 283 V CA -0.269 61.880 62.300 -0.251 0.000 1.066 283 V CB 0.397 32.032 31.823 -0.314 0.000 0.968 283 V HN 0.249 nan 8.190 nan 0.000 0.483 284 L N 5.577 126.524 121.223 -0.459 0.000 2.346 284 L HA 0.692 5.033 4.340 0.002 0.000 0.276 284 L C -1.087 175.459 176.870 -0.539 0.000 1.006 284 L CA -0.458 54.175 54.840 -0.345 0.000 0.817 284 L CB 1.081 43.052 42.059 -0.147 0.000 1.272 284 L HN 0.530 nan 8.230 nan 0.000 0.421 285 F N 2.216 122.165 119.950 -0.001 0.000 2.539 285 F HA 0.668 5.196 4.527 0.002 0.000 0.318 285 F C 0.024 175.825 175.800 0.002 0.000 1.135 285 F CA -0.643 57.357 58.000 -0.000 0.000 0.915 285 F CB 2.090 41.091 39.000 0.001 0.000 1.176 285 F HN 0.712 nan 8.300 nan 0.000 0.440 286 c N 3.719 122.416 118.600 0.162 0.000 3.094 286 c HA 0.311 4.882 4.570 0.002 0.000 0.414 286 c C 0.771 174.901 174.090 0.067 0.000 0.993 286 c CA -0.666 55.724 56.329 0.102 0.000 1.217 286 c CB 0.793 43.346 42.510 0.071 0.000 1.603 286 c HN 1.003 nan 8.230 nan 0.000 0.564 287 Q N 2.474 122.308 119.800 0.057 0.000 1.891 287 Q HA -0.049 4.292 4.340 0.002 0.000 0.214 287 Q C 0.709 176.728 176.000 0.032 0.000 0.995 287 Q CA 1.764 57.591 55.803 0.040 0.000 0.866 287 Q CB 0.003 28.760 28.738 0.032 0.000 0.931 287 Q HN 0.751 nan 8.270 nan 0.000 0.422 288 K N 0.727 121.143 120.400 0.028 0.000 3.192 288 K HA 0.246 4.567 4.320 0.002 0.000 0.269 288 K C 0.716 177.330 176.600 0.023 0.000 1.270 288 K CA 0.231 56.531 56.287 0.022 0.000 1.249 288 K CB 0.046 32.556 32.500 0.017 0.000 1.528 288 K HN 0.327 nan 8.250 nan 0.000 0.360 289 G N 1.421 110.237 108.800 0.026 0.000 2.985 289 G HA2 -0.033 3.928 3.960 0.002 0.000 0.209 289 G HA3 -0.033 3.928 3.960 0.002 0.000 0.209 289 G C 0.757 175.668 174.900 0.018 0.000 1.165 289 G CA -0.333 44.782 45.100 0.024 0.000 0.776 289 G HN 0.422 nan 8.290 nan 0.000 0.541 290 I N -0.610 119.971 120.570 0.018 0.000 2.671 290 I HA 0.303 4.474 4.170 0.002 0.000 0.285 290 I C -1.391 174.737 176.117 0.018 0.000 1.148 290 I CA -0.192 61.119 61.300 0.018 0.000 1.386 290 I CB 0.445 38.455 38.000 0.017 0.000 1.406 290 I HN -0.202 nan 8.210 nan 0.000 0.540 291 D N 5.581 125.994 120.400 0.022 0.000 2.945 291 D HA 0.021 4.662 4.640 0.002 0.000 0.366 291 D C 1.333 177.658 176.300 0.042 0.000 1.352 291 D CA -0.008 54.006 54.000 0.022 0.000 0.810 291 D CB 0.428 41.236 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 1.722 55.761 54.000 0.066 0.000 0.878 292 D CB -0.317 40.511 40.800 0.047 0.000 0.924 292 D HN 0.423 nan 8.370 nan 0.000 0.496 293 L N -0.182 121.107 121.223 0.111 0.000 1.988 293 L HA 0.147 4.488 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 1.582 56.535 54.840 0.188 0.000 0.744 293 L CB -0.781 41.343 42.059 0.108 0.000 0.893 293 L HN 0.104 nan 8.230 nan 0.000 0.433 294 A N -0.490 122.393 122.820 0.105 0.000 3.094 294 A HA 0.367 4.688 4.320 0.002 0.000 0.288 294 A C 0.868 178.504 177.584 0.087 0.000 1.519 294 A CA -0.177 51.877 52.037 0.028 0.000 1.227 294 A CB 0.004 18.895 19.000 -0.181 0.000 1.175 294 A HN 0.640 nan 8.150 nan 0.000 0.568 295 Q N -0.605 119.294 119.800 0.165 0.000 2.201 295 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 295 Q C 1.435 177.508 176.000 0.122 0.000 0.710 295 Q CA 0.261 56.126 55.803 0.102 0.000 0.865 295 Q CB 0.004 28.795 28.738 0.089 0.000 1.271 295 Q HN 0.985 nan 8.270 nan 0.000 0.435 296 H N -0.433 118.711 119.070 0.125 0.000 2.428 296 H HA -0.054 4.503 4.556 0.002 0.000 0.296 296 H C 0.834 176.185 175.328 0.037 0.000 1.062 296 H CA 1.323 57.406 56.048 0.059 0.000 1.350 296 H CB -0.076 29.714 29.762 0.047 0.000 1.403 296 H HN 0.305 nan 8.280 nan 0.000 0.533 297 Y N 0.266 120.276 120.300 -0.483 0.000 2.220 297 Y HA -0.114 4.437 4.550 0.002 0.000 0.291 297 Y C 2.571 178.339 175.900 -0.220 0.000 1.129 297 Y CA 0.439 58.273 58.100 -0.444 0.000 1.161 297 Y CB 0.064 38.390 38.460 -0.224 0.000 0.997 297 Y HN 0.164 nan 8.280 nan 0.000 0.522 298 L N -0.545 120.701 121.223 0.038 0.000 2.217 298 L HA -0.095 4.246 4.340 0.002 0.000 0.211 298 L C 2.385 179.238 176.870 -0.029 0.000 1.107 298 L CA 1.443 56.285 54.840 0.004 0.000 0.783 298 L CB -1.170 40.896 42.059 0.012 0.000 0.919 298 L HN 0.182 nan 8.230 nan 0.000 0.442 299 A N -0.887 121.911 122.820 -0.037 0.000 1.898 299 A HA -0.193 4.128 4.320 0.002 0.000 0.216 299 A C 2.348 179.897 177.584 -0.059 0.000 1.181 299 A CA 1.471 53.487 52.037 -0.036 0.000 0.620 299 A CB -0.280 18.718 19.000 -0.004 0.000 0.819 299 A HN 0.359 nan 8.150 nan 0.000 0.442 300 K N -0.323 120.014 120.400 -0.106 0.000 2.103 300 K HA -0.030 4.291 4.320 0.002 0.000 0.204 300 K C -0.009 176.548 176.600 -0.071 0.000 1.052 300 K CA 0.988 57.212 56.287 -0.105 0.000 0.945 300 K CB 0.087 32.480 32.500 -0.179 0.000 0.722 300 K HN 0.313 nan 8.250 nan 0.000 0.443 301 E N 0.236 120.400 120.200 -0.061 0.000 2.884 301 E HA 0.203 4.554 4.350 0.002 0.000 0.221 301 E C -0.243 176.338 176.600 -0.031 0.000 1.137 301 E CA -0.138 56.241 56.400 -0.035 0.000 1.160 301 E CB 1.119 30.810 29.700 -0.016 0.000 1.385 301 E HN 0.421 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 0.456 nan 8.290 nan 0.000 0.618 303 I N -3.398 117.138 120.570 -0.057 0.000 4.374 303 I HA -0.381 3.790 4.170 0.002 0.000 0.078 303 I C 0.745 176.826 176.117 -0.060 0.000 0.592 303 I CA 2.933 64.197 61.300 -0.060 0.000 0.987 303 I CB -1.436 36.521 38.000 -0.071 0.000 0.884 303 I HN 1.593 nan 8.210 nan 0.000 0.180 304 V N -1.921 117.948 119.914 -0.076 0.000 3.109 304 V HA 1.021 5.142 4.120 0.002 0.000 0.311 304 V C -0.279 175.774 176.094 -0.068 0.000 1.389 304 V CA -0.306 61.954 62.300 -0.068 0.000 1.034 304 V CB 0.993 32.768 31.823 -0.080 0.000 1.105 304 V HN 1.710 nan 8.190 nan 0.000 0.477 305 A N -0.612 122.173 122.820 -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 1.385 20.376 19.000 -0.015 0.000 1.291 305 A HN 2.544 nan 8.150 nan 0.000 0.404 306 A N 0.264 123.060 122.820 -0.040 0.000 2.437 306 A HA 0.900 5.221 4.320 0.002 0.000 0.292 306 A C 0.338 177.924 177.584 0.002 0.000 1.173 306 A CA -0.023 52.001 52.037 -0.021 0.000 0.785 306 A CB 1.222 20.207 19.000 -0.025 0.000 1.351 306 A HN 1.664 nan 8.150 nan 0.000 0.431 307 R N -1.537 118.971 120.500 0.014 0.000 2.676 307 R HA 0.387 4.728 4.340 0.002 0.000 0.241 307 R C -0.216 176.098 176.300 0.024 0.000 0.964 307 R CA -0.137 55.974 56.100 0.018 0.000 1.054 307 R CB 0.684 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 0.970 121.487 120.500 0.027 0.000 2.643 308 R HA 0.162 4.503 4.340 0.002 0.000 0.269 308 R C 0.319 176.637 176.300 0.029 0.000 1.037 308 R CA -0.265 55.852 56.100 0.027 0.000 0.894 308 R CB 2.221 32.533 30.300 0.021 0.000 1.238 308 R HN 0.285 nan 8.270 nan 0.000 0.459 309 V N -0.814 119.116 119.914 0.026 0.000 2.387 309 V HA -0.272 3.849 4.120 0.002 0.000 0.098 309 V C 0.267 176.375 176.094 0.023 0.000 0.480 309 V CA 1.470 63.784 62.300 0.023 0.000 1.325 309 V CB -1.114 30.720 31.823 0.018 0.000 1.555 309 V HN 0.497 nan 8.190 nan 0.000 0.893 310 K N 1.631 122.048 120.400 0.029 0.000 2.257 310 K HA 0.304 4.625 4.320 0.002 0.000 0.270 310 K C 1.317 177.929 176.600 0.020 0.000 1.098 310 K CA -0.354 55.948 56.287 0.025 0.000 0.943 310 K CB 1.421 33.940 32.500 0.031 0.000 1.316 310 K HN 0.655 nan 8.250 nan 0.000 0.447 311 K N 0.360 120.768 120.400 0.013 0.000 2.062 311 K HA -0.086 4.235 4.320 0.002 0.000 0.205 311 K C 1.558 178.159 176.600 0.001 0.000 1.051 311 K CA 1.077 57.367 56.287 0.007 0.000 0.941 311 K CB -0.521 31.982 32.500 0.005 0.000 0.719 311 K HN 0.392 nan 8.250 nan 0.000 0.440 312 S N 1.892 117.594 115.700 0.003 0.000 2.440 312 S HA -0.163 4.308 4.470 0.002 0.000 0.238 312 S C 1.425 176.023 174.600 -0.004 0.000 1.010 312 S CA 1.381 59.581 58.200 -0.000 0.000 0.972 312 S CB -0.281 62.921 63.200 0.003 0.000 0.774 312 S HN 0.162 nan 8.310 nan 0.000 0.501 313 D N 1.291 121.691 120.400 -0.001 0.000 2.183 313 D HA 0.070 4.711 4.640 0.002 0.000 0.203 313 D C 1.657 177.936 176.300 -0.036 0.000 0.969 313 D CA 0.946 54.942 54.000 -0.007 0.000 0.842 313 D CB -0.280 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 0.271 119.852 119.600 -0.032 0.000 2.200 314 M HA -0.049 4.432 4.480 0.002 0.000 0.265 314 M C 1.817 178.088 176.300 -0.049 0.000 1.066 314 M CA 1.085 56.354 55.300 -0.051 0.000 1.127 314 M CB -0.188 32.394 32.600 -0.030 0.000 1.379 314 M HN -0.196 nan 8.290 nan 0.000 0.420 315 E N -0.248 119.934 120.200 -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 57.282 56.400 -0.025 0.000 0.818 315 E CB -0.160 29.531 29.700 -0.015 0.000 0.758 315 E HN 0.278 nan 8.360 nan 0.000 0.467 316 K N 0.229 120.613 120.400 -0.027 0.000 2.217 316 K HA -0.039 4.282 4.320 0.002 0.000 0.202 316 K C 1.818 178.393 176.600 -0.042 0.000 1.051 316 K CA 0.501 56.774 56.287 -0.024 0.000 0.952 316 K CB -0.144 32.347 32.500 -0.015 0.000 0.736 316 K HN 0.160 nan 8.250 nan 0.000 0.453 317 L N -0.060 121.119 121.223 -0.074 0.000 2.109 317 L HA 0.124 4.465 4.340 0.002 0.000 0.207 317 L C 1.990 178.806 176.870 -0.090 0.000 1.086 317 L CA 1.786 56.552 54.840 -0.124 0.000 0.760 317 L CB -0.623 41.317 42.059 -0.198 0.000 0.910 317 L HN 0.138 nan 8.230 nan 0.000 0.437 318 A N -0.647 122.135 122.820 -0.064 0.000 2.076 318 A HA -0.188 4.133 4.320 0.002 0.000 0.220 318 A C 2.165 179.730 177.584 -0.033 0.000 1.160 318 A CA 1.757 53.765 52.037 -0.048 0.000 0.653 318 A CB -0.440 18.539 19.000 -0.035 0.000 0.801 318 A HN 0.412 nan 8.150 nan 0.000 0.455 319 K N -0.450 119.936 120.400 -0.023 0.000 2.211 319 K HA 0.320 4.641 4.320 0.002 0.000 0.201 319 K C 2.065 178.680 176.600 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 -0.297 122.523 122.820 -0.001 0.000 1.940 320 A HA -0.167 4.154 4.320 0.002 0.000 0.219 320 A C 1.217 178.834 177.584 0.055 0.000 1.176 320 A CA 2.124 54.178 52.037 0.028 0.000 0.631 320 A CB -0.512 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 -2.720 111.822 114.554 -0.020 0.000 5.315 321 T HA -0.134 4.217 4.350 0.002 0.000 0.268 321 T C 0.520 175.167 174.700 -0.088 0.000 2.179 321 T CA 0.998 63.060 62.100 -0.063 0.000 3.728 321 T CB -1.931 66.879 68.868 -0.097 0.000 0.572 321 T HN 1.553 nan 8.240 nan 0.000 1.086 322 G N 1.091 109.845 108.800 -0.077 0.000 2.356 322 G HA2 0.535 4.496 3.960 0.002 0.000 0.273 322 G HA3 0.535 4.496 3.960 0.002 0.000 0.273 322 G C 0.492 175.354 174.900 -0.064 0.000 1.213 322 G CA 0.182 45.241 45.100 -0.068 0.000 0.955 322 G HN 1.116 nan 8.290 nan 0.000 0.454 323 A N 3.048 125.836 122.820 -0.053 0.000 2.515 323 A HA 0.090 4.411 4.320 0.002 0.000 0.276 323 A C 0.818 178.381 177.584 -0.035 0.000 1.104 323 A CA 0.167 52.178 52.037 -0.042 0.000 0.822 323 A CB -0.268 18.710 19.000 -0.035 0.000 1.016 323 A HN 0.644 nan 8.150 nan 0.000 0.530 324 N N 2.528 121.205 118.700 -0.039 0.000 2.696 324 N HA 0.329 5.070 4.740 0.002 0.000 0.308 324 N C 0.539 176.033 175.510 -0.026 0.000 1.915 324 N CA -0.138 52.892 53.050 -0.033 0.000 0.906 324 N CB 0.732 39.188 38.487 -0.051 0.000 1.284 324 N HN 0.235 nan 8.380 nan 0.000 0.488 325 V N 0.042 119.944 119.914 -0.021 0.000 2.426 325 V HA 0.147 4.268 4.120 0.002 0.000 0.242 325 V C 0.859 176.946 176.094 -0.012 0.000 1.036 325 V CA 0.774 63.064 62.300 -0.017 0.000 1.044 325 V CB -0.207 31.607 31.823 -0.016 0.000 0.688 325 V HN 0.469 nan 8.190 nan 0.000 0.462 326 I N -1.190 119.374 120.570 -0.010 0.000 2.339 326 I HA 0.542 4.713 4.170 0.002 0.000 0.290 326 I C 0.015 176.131 176.117 -0.003 0.000 0.994 326 I CA 0.074 61.370 61.300 -0.006 0.000 1.191 326 I CB 0.647 38.644 38.000 -0.005 0.000 1.343 326 I HN 0.041 nan 8.210 nan 0.000 0.458 327 T N 4.013 118.567 114.554 -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 1.617 120.319 118.700 0.003 0.000 2.514 328 N HA 0.537 5.278 4.740 0.002 0.000 0.277 328 N C 1.086 176.597 175.510 0.002 0.000 1.126 328 N CA 0.174 53.225 53.050 0.002 0.000 0.978 328 N CB 1.159 39.646 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 0.059 176.176 176.117 -0.001 0.000 0.635 329 I CA 1.744 63.044 61.300 -0.001 0.000 0.274 329 I CB -0.344 37.654 38.000 -0.003 0.000 0.355 329 I HN 0.706 nan 8.210 nan 0.000 0.151 330 K N 1.788 122.187 120.400 -0.002 0.000 2.261 330 K HA 0.255 4.576 4.320 0.002 0.000 0.242 330 K C -0.816 175.784 176.600 -0.001 0.000 1.083 330 K CA 0.142 56.427 56.287 -0.003 0.000 0.880 330 K CB 0.296 32.792 32.500 -0.006 0.000 1.353 330 K HN 0.535 nan 8.250 nan 0.000 0.486 331 D N 0.751 121.150 120.400 -0.002 0.000 3.306 331 D HA -0.165 4.476 4.640 0.002 0.000 0.194 331 D C -0.942 175.359 176.300 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 1.343 178.216 176.870 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 1.799 117.501 115.700 0.002 0.000 2.527 333 S HA 0.080 4.551 4.470 0.002 0.000 0.227 333 S C 1.679 176.281 174.600 0.003 0.000 1.059 333 S CA 0.443 58.645 58.200 0.003 0.000 0.919 333 S CB 0.339 63.541 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 1.102 178.685 177.584 -0.003 0.000 1.176 334 A CA 1.005 53.041 52.037 -0.002 0.000 0.631 334 A CB -0.394 18.604 19.000 -0.004 0.000 0.814 334 A HN 0.550 nan 8.150 nan 0.000 0.446 335 Q N -0.146 119.653 119.800 -0.002 0.000 2.257 335 Q HA 0.525 4.866 4.340 0.002 0.000 0.255 335 Q C -1.486 174.514 176.000 0.001 0.000 0.920 335 Q CA -0.107 55.693 55.803 -0.005 0.000 0.927 335 Q CB 1.278 30.010 28.738 -0.010 0.000 1.229 335 Q HN 0.426 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 -1.131 175.168 176.300 -0.001 0.000 1.350 336 D CA -0.084 53.921 54.000 0.007 0.000 0.940 336 D CB -0.170 40.642 40.800 0.019 0.000 1.525 336 D HN 0.509 nan 8.370 nan 0.000 0.504 337 L N 1.826 123.038 121.223 -0.018 0.000 2.966 337 L HA 0.582 4.923 4.340 0.002 0.000 0.262 337 L C 0.805 177.651 176.870 -0.040 0.000 1.165 337 L CA -0.019 54.799 54.840 -0.038 0.000 0.978 337 L CB 0.693 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 1.022 109.816 108.800 -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 -0.144 174.811 174.900 0.093 0.000 1.074 338 G CA 0.136 45.251 45.100 0.026 0.000 1.210 338 G HN 0.468 nan 8.290 nan 0.000 0.434 339 D N 0.749 121.260 120.400 0.184 0.000 3.292 339 D HA -0.290 4.351 4.640 0.002 0.000 0.175 339 D C 1.236 177.609 176.300 0.121 0.000 1.192 339 D CA 1.721 55.851 54.000 0.216 0.000 1.026 339 D CB -0.681 40.217 40.800 0.164 0.000 0.538 339 D HN 0.763 nan 8.370 nan 0.000 0.566 340 A N -0.949 121.926 122.820 0.092 0.000 3.847 340 A HA 0.666 4.987 4.320 0.002 0.000 0.152 340 A C 1.280 178.897 177.584 0.056 0.000 1.527 340 A CA 0.934 53.010 52.037 0.065 0.000 1.022 340 A CB 0.287 19.319 19.000 0.053 0.000 1.715 340 A HN 0.619 nan 8.150 nan 0.000 0.650 341 G N -1.408 107.416 108.800 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 -0.174 174.732 174.900 0.010 0.000 1.076 341 G CA -0.084 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 1.645 122.876 121.223 0.013 0.000 2.534 342 L HA 0.465 4.806 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 0.200 55.039 54.840 -0.003 0.000 0.907 342 L CB 0.786 42.861 42.059 0.027 0.000 1.164 342 L HN -0.070 nan 8.230 nan 0.000 0.482 343 V N 3.381 123.232 119.914 -0.104 0.000 3.049 343 V HA 0.490 4.611 4.120 0.002 0.000 0.309 343 V C -0.538 175.363 176.094 -0.321 0.000 1.148 343 V CA -0.623 61.548 62.300 -0.216 0.000 0.990 343 V CB 1.923 33.667 31.823 -0.131 0.000 1.039 343 V HN 0.846 nan 8.190 nan 0.000 0.430 344 E N 2.879 122.740 120.200 -0.565 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 -0.236 29.322 29.700 -0.238 0.000 1.026 344 E HN 0.913 nan 8.360 nan 0.000 0.337 345 E N 4.262 124.281 120.200 -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 55.828 56.400 0.102 0.000 0.867 345 E CB 0.475 30.465 29.700 0.484 0.000 1.056 345 E HN 0.290 nan 8.360 nan 0.000 0.404 346 R N 4.452 124.973 120.500 0.035 0.000 2.490 346 R HA 0.120 4.461 4.340 0.002 0.000 0.280 346 R C -0.141 176.183 176.300 0.041 0.000 1.077 346 R CA -0.533 55.583 56.100 0.028 0.000 1.065 346 R CB 0.456 30.758 30.300 0.003 0.000 1.003 346 R HN 0.393 nan 8.270 nan 0.000 0.470 347 K N -0.172 120.249 120.400 0.035 0.000 3.193 347 K HA -0.196 4.125 4.320 0.002 0.000 0.294 347 K C 0.614 177.236 176.600 0.037 0.000 1.185 347 K CA 1.533 57.839 56.287 0.033 0.000 0.866 347 K CB -2.200 30.313 32.500 0.022 0.000 1.227 347 K HN 0.878 nan 8.250 nan 0.000 0.467 348 I N -4.336 116.265 120.570 0.050 0.000 2.886 348 I HA 0.344 4.515 4.170 0.002 0.000 0.299 348 I C 1.912 178.052 176.117 0.037 0.000 1.044 348 I CA 0.268 61.593 61.300 0.042 0.000 1.310 348 I CB 1.530 39.557 38.000 0.046 0.000 1.441 348 I HN 0.185 nan 8.210 nan 0.000 0.578 349 S N 3.103 118.819 115.700 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 1.952 60.167 58.200 0.024 0.000 4.225 349 S CB -1.831 61.384 63.200 0.026 0.000 0.460 349 S HN 2.317 nan 8.310 nan 0.000 0.454 350 G N -1.153 107.664 108.800 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 -0.911 119.502 120.400 0.023 0.000 4.520 351 D HA -0.198 4.443 4.640 0.002 0.000 0.212 351 D C 0.804 177.119 176.300 0.025 0.000 0.773 351 D CA 2.586 56.599 54.000 0.023 0.000 1.822 351 D CB -1.097 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 -0.341 115.379 115.700 0.032 0.000 2.541 352 S HA 0.693 5.164 4.470 0.002 0.000 0.280 352 S C -0.837 173.796 174.600 0.055 0.000 1.112 352 S CA -0.928 57.294 58.200 0.037 0.000 0.925 352 S CB 1.807 65.028 63.200 0.036 0.000 1.067 352 S HN 0.368 nan 8.310 nan 0.000 0.479 353 M N 2.674 122.308 119.600 0.058 0.000 2.190 353 M HA 0.744 5.225 4.480 0.002 0.000 0.312 353 M C -1.474 174.870 176.300 0.073 0.000 0.990 353 M CA -0.836 54.523 55.300 0.099 0.000 0.927 353 M CB 0.558 33.217 32.600 0.099 0.000 1.571 353 M HN 0.563 nan 8.290 nan 0.000 0.427 354 I N 6.212 126.867 120.570 0.140 0.000 2.637 354 I HA 0.727 4.898 4.170 0.002 0.000 0.285 354 I C -2.378 173.860 176.117 0.202 0.000 1.222 354 I CA -0.507 60.836 61.300 0.071 0.000 1.067 354 I CB 1.528 39.564 38.000 0.060 0.000 1.279 354 I HN 0.686 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 5.246 4.527 0.002 0.000 0.318 355 F C -0.945 174.884 175.800 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 0.363 nan 8.300 nan 0.000 0.457 356 V N 1.971 121.961 119.914 0.128 0.000 3.214 356 V HA 0.503 4.624 4.120 0.002 0.000 0.306 356 V C 0.353 176.515 176.094 0.114 0.000 1.078 356 V CA -0.419 61.922 62.300 0.068 0.000 1.077 356 V CB 1.269 33.157 31.823 0.109 0.000 1.121 356 V HN 1.001 nan 8.190 nan 0.000 0.468 357 E N 2.054 122.297 120.200 0.071 0.000 2.455 357 E HA 0.115 4.466 4.350 0.002 0.000 0.259 357 E C -0.579 176.065 176.600 0.073 0.000 1.245 357 E CA -0.091 56.355 56.400 0.077 0.000 1.013 357 E CB 0.299 30.033 29.700 0.057 0.000 0.978 357 E HN 0.806 nan 8.360 nan 0.000 0.479 358 E N -0.512 119.719 120.200 0.052 0.000 2.316 358 E HA 0.255 4.606 4.350 0.002 0.000 0.254 358 E C -1.985 174.618 176.600 0.005 0.000 0.902 358 E CA -0.522 55.880 56.400 0.003 0.000 0.801 358 E CB 1.081 30.774 29.700 -0.011 0.000 1.270 358 E HN 0.550 nan 8.360 nan 0.000 0.414 359 C N 7.202 126.514 119.300 0.020 0.000 2.492 359 C HA 0.409 4.870 4.460 0.002 0.000 0.284 359 C C -0.176 174.861 174.990 0.079 0.000 1.082 359 C CA -0.780 58.280 59.018 0.069 0.000 1.555 359 C CB -0.961 26.851 27.740 0.119 0.000 1.798 359 C HN 0.832 nan 8.230 nan 0.000 0.413 360 K N 4.900 125.293 120.400 -0.011 0.000 2.475 360 K HA -0.151 4.170 4.320 0.002 0.000 0.259 360 K C -0.472 176.182 176.600 0.091 0.000 1.029 360 K CA 1.718 57.978 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 2.339 121.414 119.070 0.008 0.000 3.218 361 H HA 0.095 4.652 4.556 0.002 0.000 0.300 361 H C -2.646 172.685 175.328 0.004 0.000 1.304 361 H CA -1.483 54.568 56.048 0.005 0.000 1.562 361 H CB 0.475 30.239 29.762 0.003 0.000 2.216 361 H HN 0.345 nan 8.280 nan 0.000 0.371 362 P HA -0.223 nan 4.420 nan 0.000 0.212 362 P C 0.768 178.080 177.300 0.020 0.000 1.128 362 P CA 1.576 64.688 63.100 0.019 0.000 0.961 362 P CB 0.388 32.105 31.700 0.029 0.000 0.782 363 K N -2.029 118.401 120.400 0.050 0.000 2.520 363 K HA 0.495 4.816 4.320 0.002 0.000 0.256 363 K C 0.503 177.143 176.600 0.067 0.000 1.033 363 K CA 0.051 56.364 56.287 0.043 0.000 1.007 363 K CB 0.030 32.549 32.500 0.031 0.000 1.330 363 K HN 0.164 nan 8.250 nan 0.000 0.507 364 A N -0.709 122.136 122.820 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 0.602 176.700 176.094 0.007 0.000 1.070 365 V CA 0.063 62.369 62.300 0.011 0.000 0.976 365 V CB 1.584 33.401 31.823 -0.011 0.000 1.038 365 V HN 1.460 nan 8.190 nan 0.000 0.446 366 T N 0.464 115.023 114.554 0.008 0.000 2.771 366 T HA 0.686 5.037 4.350 0.002 0.000 0.290 366 T C -0.178 174.521 174.700 -0.001 0.000 1.005 366 T CA -0.446 61.659 62.100 0.008 0.000 0.944 366 T CB 1.075 69.955 68.868 0.020 0.000 1.147 366 T HN 1.296 nan 8.240 nan 0.000 0.534 367 M N 2.541 122.139 119.600 -0.002 0.000 2.400 367 M HA 0.459 4.940 4.480 0.002 0.000 0.192 367 M C -2.245 174.049 176.300 -0.010 0.000 0.977 367 M CA -1.320 53.974 55.300 -0.010 0.000 0.965 367 M CB 0.568 33.162 32.600 -0.010 0.000 2.816 367 M HN 0.868 nan 8.290 nan 0.000 0.413 368 L N 2.716 123.930 121.223 -0.015 0.000 2.612 368 L HA 0.926 5.267 4.340 0.002 0.000 0.256 368 L C -1.978 174.876 176.870 -0.028 0.000 0.949 368 L CA -0.716 54.115 54.840 -0.015 0.000 0.867 368 L CB 1.174 43.232 42.059 -0.003 0.000 1.417 368 L HN 0.681 nan 8.230 nan 0.000 0.414 369 I N 1.066 121.620 120.570 -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 -0.401 60.876 61.300 -0.039 0.000 0.940 369 I CB 2.027 39.997 38.000 -0.051 0.000 1.315 369 I HN 0.860 nan 8.210 nan 0.000 0.484 370 R N 2.307 122.789 120.500 -0.030 0.000 2.133 370 R HA -0.130 4.211 4.340 0.002 0.000 0.247 370 R C 1.449 177.741 176.300 -0.013 0.000 1.151 370 R CA 2.224 58.314 56.100 -0.018 0.000 0.971 370 R CB -0.911 29.377 30.300 -0.020 0.000 0.866 370 R HN 1.024 nan 8.270 nan 0.000 0.447 371 G N -0.207 108.583 108.800 -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 0.251 175.147 174.900 -0.007 0.000 1.346 371 G CA 1.833 46.925 45.100 -0.013 0.000 1.351 371 G HN 0.550 nan 8.290 nan 0.000 0.902 372 T N -0.894 113.658 114.554 -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 0.007 62.109 62.100 0.003 0.000 1.007 372 T CB 1.682 70.553 68.868 0.005 0.000 1.253 372 T HN 0.567 nan 8.240 nan 0.000 0.511 373 T N 1.295 115.859 114.554 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 61.629 62.100 0.029 0.000 1.095 373 T CB 0.932 69.823 68.868 0.038 0.000 0.976 373 T HN 0.800 nan 8.240 nan 0.000 0.539 374 E N 0.925 121.150 120.200 0.042 0.000 2.160 374 E HA -0.377 3.974 4.350 0.002 0.000 0.237 374 E C 1.554 178.129 176.600 -0.040 0.000 1.069 374 E CA 2.380 58.786 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 -1.048 118.024 119.070 0.003 0.000 2.357 375 H HA -0.056 4.501 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 1.296 57.346 56.048 0.003 0.000 1.342 375 H CB -0.222 29.542 29.762 0.003 0.000 1.389 375 H HN 0.171 nan 8.280 nan 0.000 0.511 376 V N 0.051 120.030 119.914 0.108 0.000 2.548 376 V HA -0.118 4.003 4.120 0.002 0.000 0.249 376 V C 1.958 178.066 176.094 0.024 0.000 1.055 376 V CA 1.398 63.732 62.300 0.056 0.000 1.065 376 V CB -0.374 31.476 31.823 0.045 0.000 0.681 376 V HN 0.357 nan 8.190 nan 0.000 0.462 377 I N 0.293 120.871 120.570 0.013 0.000 2.480 377 I HA 0.026 4.197 4.170 0.002 0.000 0.251 377 I C 2.198 178.300 176.117 -0.024 0.000 1.124 377 I CA 1.803 63.100 61.300 -0.005 0.000 1.444 377 I CB -0.345 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 0.881 121.051 120.200 -0.051 0.000 2.086 378 E HA -0.291 4.060 4.350 0.002 0.000 0.205 378 E C 2.024 178.597 176.600 -0.044 0.000 1.027 378 E CA 2.062 58.417 56.400 -0.075 0.000 0.830 378 E CB -0.168 29.442 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 -0.108 4.243 4.350 0.002 0.000 0.191 379 E C 2.325 178.919 176.600 -0.010 0.000 0.985 379 E CA 1.508 57.899 56.400 -0.015 0.000 0.801 379 E CB -0.421 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 -0.672 119.237 119.914 -0.008 0.000 2.667 380 V HA 0.018 4.139 4.120 0.002 0.000 0.252 380 V C 2.327 178.416 176.094 -0.010 0.000 1.065 380 V CA 1.438 63.734 62.300 -0.006 0.000 1.083 380 V CB -0.986 30.835 31.823 -0.004 0.000 0.692 380 V HN 0.119 nan 8.190 nan 0.000 0.468 381 A N 2.389 125.201 122.820 -0.014 0.000 1.898 381 A HA -0.145 4.176 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 1.953 53.981 52.037 -0.015 0.000 0.620 381 A CB -0.499 18.489 19.000 -0.020 0.000 0.819 381 A HN 0.723 nan 8.150 nan 0.000 0.442 382 R N -0.585 119.906 120.500 -0.015 0.000 2.062 382 R HA 0.157 4.498 4.340 0.002 0.000 0.226 382 R C 2.226 178.521 176.300 -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 29.433 30.300 -0.015 0.000 0.861 382 R HN 0.267 nan 8.270 nan 0.000 0.433 383 A N 1.653 124.469 122.820 -0.008 0.000 1.940 383 A HA -0.115 4.206 4.320 0.002 0.000 0.219 383 A C 2.345 179.926 177.584 -0.005 0.000 1.176 383 A CA 1.670 53.704 52.037 -0.005 0.000 0.631 383 A CB -0.689 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 -0.151 3.970 4.120 0.002 0.000 0.252 384 V C 2.064 178.154 176.094 -0.006 0.000 1.065 384 V CA 2.545 64.841 62.300 -0.007 0.000 1.083 384 V CB -0.347 31.471 31.823 -0.008 0.000 0.692 384 V HN 0.663 nan 8.190 nan 0.000 0.468 385 D N -0.214 120.182 120.400 -0.007 0.000 2.137 385 D HA -0.173 4.468 4.640 0.002 0.000 0.202 385 D C 1.842 178.139 176.300 -0.004 0.000 0.970 385 D CA 1.513 55.510 54.000 -0.006 0.000 0.837 385 D CB -0.051 40.745 40.800 -0.007 0.000 0.981 385 D HN 0.608 nan 8.370 nan 0.000 0.475 386 D N -0.366 120.031 120.400 -0.004 0.000 2.221 386 D HA -0.090 4.551 4.640 0.002 0.000 0.204 386 D C 1.862 178.161 176.300 -0.002 0.000 0.982 386 D CA 1.387 55.386 54.000 -0.002 0.000 0.857 386 D CB 0.030 40.829 40.800 -0.002 0.000 0.934 386 D HN 0.204 nan 8.370 nan 0.000 0.475 387 A N -0.395 122.424 122.820 -0.003 0.000 1.929 387 A HA -0.048 4.273 4.320 0.002 0.000 0.216 387 A C 2.325 179.907 177.584 -0.003 0.000 1.176 387 A CA 1.146 53.182 52.037 -0.003 0.000 0.628 387 A CB -0.675 18.323 19.000 -0.003 0.000 0.816 387 A HN 0.249 nan 8.150 nan 0.000 0.444 388 V N -0.490 119.421 119.914 -0.004 0.000 2.719 388 V HA 0.028 4.149 4.120 0.002 0.000 0.252 388 V C 2.254 178.346 176.094 -0.003 0.000 1.065 388 V CA 1.979 64.276 62.300 -0.004 0.000 1.086 388 V CB -0.212 31.608 31.823 -0.005 0.000 0.700 388 V HN 0.534 nan 8.190 nan 0.000 0.467 389 G N -0.318 108.481 108.800 -0.002 0.000 2.408 389 G HA2 -0.113 3.848 3.960 0.002 0.000 0.213 389 G HA3 -0.113 3.848 3.960 0.002 0.000 0.213 389 G C 1.666 176.566 174.900 -0.001 0.000 1.177 389 G CA 1.103 46.202 45.100 -0.001 0.000 0.802 389 G HN 0.587 nan 8.290 nan 0.000 0.533 390 V N -0.427 119.487 119.914 -0.000 0.000 2.427 390 V HA -0.118 4.003 4.120 0.002 0.000 0.248 390 V C 2.613 178.707 176.094 0.001 0.000 1.051 390 V CA 1.792 64.093 62.300 0.001 0.000 1.048 390 V CB -0.813 31.011 31.823 0.002 0.000 0.666 390 V HN 0.111 nan 8.190 nan 0.000 0.456 391 V N 1.866 121.781 119.914 0.000 0.000 2.515 391 V HA -0.046 4.075 4.120 0.002 0.000 0.250 391 V C 2.944 179.038 176.094 0.000 0.000 1.058 391 V CA 2.053 64.353 62.300 0.000 0.000 1.064 391 V CB -1.463 30.360 31.823 -0.000 0.000 0.675 391 V HN 0.658 nan 8.190 nan 0.000 0.461 392 G N -1.154 107.646 108.800 -0.000 0.000 2.422 392 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 392 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 392 G C 1.687 176.587 174.900 0.000 0.000 1.146 392 G CA 1.342 46.442 45.100 -0.000 0.000 0.769 392 G HN 0.547 nan 8.290 nan 0.000 0.547 393 C N 0.382 119.683 119.300 0.000 0.000 2.466 393 C HA 0.044 4.505 4.460 0.002 0.000 0.278 393 C C 3.169 178.159 174.990 0.001 0.000 1.288 393 C CA 1.500 60.519 59.018 0.001 0.000 1.722 393 C CB -0.775 26.966 27.740 0.001 0.000 2.017 393 C HN 0.428 nan 8.230 nan 0.000 0.488 394 T N 2.389 116.944 114.554 0.001 0.000 3.043 394 T HA -0.025 4.326 4.350 0.002 0.000 0.263 394 T C 1.472 176.173 174.700 0.001 0.000 1.094 394 T CA 1.082 63.183 62.100 0.002 0.000 1.127 394 T CB -0.363 68.506 68.868 0.002 0.000 0.905 394 T HN 0.625 nan 8.240 nan 0.000 0.490 395 I N 0.662 121.233 120.570 0.001 0.000 2.502 395 I HA -0.029 4.142 4.170 0.002 0.000 0.258 395 I C 0.897 177.014 176.117 0.001 0.000 1.172 395 I CA 0.727 62.028 61.300 0.001 0.000 1.430 395 I CB -0.856 37.145 38.000 0.001 0.000 1.086 395 I HN -0.019 nan 8.210 nan 0.000 0.440 396 E N 2.399 122.599 120.200 0.001 0.000 2.391 396 E HA 0.049 4.400 4.350 0.002 0.000 0.255 396 E C 0.158 176.758 176.600 0.001 0.000 1.187 396 E CA -0.273 56.127 56.400 0.001 0.000 0.941 396 E CB 0.336 30.036 29.700 0.001 0.000 1.010 396 E HN 0.501 nan 8.360 nan 0.000 0.458 397 D N 0.608 121.009 120.400 0.001 0.000 2.349 397 D HA 0.140 4.781 4.640 0.002 0.000 0.239 397 D C 0.571 176.872 176.300 0.001 0.000 1.315 397 D CA 0.532 54.533 54.000 0.001 0.000 0.937 397 D CB 0.457 41.257 40.800 0.001 0.000 1.133 397 D HN 0.664 nan 8.370 nan 0.000 0.489 398 G N -0.050 108.751 108.800 0.001 0.000 2.179 398 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 398 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 398 G C 0.032 174.933 174.900 0.001 0.000 0.990 398 G CA 0.342 45.443 45.100 0.001 0.000 0.646 398 G HN 0.892 nan 8.290 nan 0.000 0.517 399 R N -0.384 120.117 120.500 0.002 0.000 2.651 399 R HA 0.863 5.204 4.340 0.002 0.000 0.278 399 R C -0.661 175.641 176.300 0.004 0.000 1.010 399 R CA -0.882 55.219 56.100 0.003 0.000 0.896 399 R CB 1.733 32.035 30.300 0.003 0.000 1.211 399 R HN 0.893 nan 8.270 nan 0.000 0.456 400 I N 1.480 122.053 120.570 0.005 0.000 2.654 400 I HA 0.651 4.822 4.170 0.002 0.000 0.282 400 I C -1.766 174.356 176.117 0.008 0.000 1.258 400 I CA -0.770 60.534 61.300 0.006 0.000 1.088 400 I CB 1.609 39.612 38.000 0.005 0.000 1.316 400 I HN 0.634 nan 8.210 nan 0.000 0.448 401 V N 5.471 125.391 119.914 0.010 0.000 2.848 401 V HA 0.290 4.411 4.120 0.002 0.000 0.252 401 V C -0.807 175.296 176.094 0.014 0.000 1.760 401 V CA -0.312 61.996 62.300 0.013 0.000 0.901 401 V CB 2.213 34.044 31.823 0.015 0.000 1.324 401 V HN 0.827 nan 8.190 nan 0.000 0.464 402 S N 4.580 120.291 115.700 0.018 0.000 2.549 402 S HA 0.666 5.137 4.470 0.002 0.000 0.283 402 S C 0.444 175.055 174.600 0.017 0.000 1.320 402 S CA 0.307 58.518 58.200 0.018 0.000 1.058 402 S CB 1.291 64.504 63.200 0.022 0.000 0.882 402 S HN 1.449 nan 8.310 nan 0.000 0.498 403 G N 0.664 109.472 108.800 0.013 0.000 2.552 403 G HA2 0.710 4.671 3.960 0.002 0.000 0.324 403 G HA3 0.710 4.671 3.960 0.002 0.000 0.324 403 G C 0.422 175.327 174.900 0.008 0.000 1.217 403 G CA -0.238 44.868 45.100 0.010 0.000 0.989 403 G HN 1.124 nan 8.290 nan 0.000 0.490 404 G N -0.742 108.061 108.800 0.005 0.000 2.622 404 G HA2 0.307 4.268 3.960 0.002 0.000 0.272 404 G HA3 0.307 4.268 3.960 0.002 0.000 0.272 404 G C 1.268 176.168 174.900 0.000 0.000 1.308 404 G CA 0.923 46.024 45.100 0.001 0.000 0.919 404 G HN 2.556 nan 8.290 nan 0.000 0.565 405 G N -1.930 106.870 108.800 -0.000 0.000 2.356 405 G HA2 0.186 4.147 3.960 0.002 0.000 0.296 405 G HA3 0.186 4.147 3.960 0.002 0.000 0.296 405 G C 1.556 176.450 174.900 -0.010 0.000 1.022 405 G CA 1.764 46.864 45.100 0.000 0.000 0.961 405 G HN 2.911 nan 8.290 nan 0.000 0.510 406 S N -4.101 111.586 115.700 -0.022 0.000 3.358 406 S HA -0.352 4.119 4.470 0.002 0.000 0.309 406 S C 2.096 176.655 174.600 -0.068 0.000 1.247 406 S CA 2.450 60.623 58.200 -0.045 0.000 0.961 406 S CB -2.667 60.500 63.200 -0.054 0.000 1.074 406 S HN 2.451 nan 8.310 nan 0.000 0.625 407 T N -1.287 113.244 114.554 -0.037 0.000 2.869 407 T HA -0.151 4.200 4.350 0.002 0.000 0.270 407 T C 1.395 176.066 174.700 -0.047 0.000 1.082 407 T CA 1.406 63.489 62.100 -0.028 0.000 1.123 407 T CB -0.507 68.367 68.868 0.009 0.000 0.856 407 T HN 0.789 nan 8.240 nan 0.000 0.499 408 E N 0.500 120.674 120.200 -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 0.817 57.195 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 0.334 nan 8.360 nan 0.000 0.451 409 V N 1.507 121.370 119.914 -0.085 0.000 2.370 409 V HA -0.235 3.886 4.120 0.002 0.000 0.252 409 V C 1.686 177.702 176.094 -0.129 0.000 1.068 409 V CA 2.267 64.508 62.300 -0.099 0.000 1.061 409 V CB -0.211 31.551 31.823 -0.102 0.000 0.656 409 V HN 0.300 nan 8.190 nan 0.000 0.455 410 E N -0.551 119.516 120.200 -0.222 0.000 2.460 410 E HA 0.059 4.410 4.350 0.002 0.000 0.200 410 E C 1.997 178.553 176.600 -0.073 0.000 1.011 410 E CA 0.379 56.628 56.400 -0.252 0.000 0.912 410 E CB -0.010 29.188 29.700 -0.838 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 -0.103 4.238 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 2.209 57.056 54.840 0.012 0.000 0.752 411 L CB -1.319 40.744 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 2.000 176.612 174.600 0.020 0.000 1.014 412 S CA 1.337 59.543 58.200 0.010 0.000 0.957 412 S CB -0.773 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 2.365 121.972 119.600 0.012 0.000 2.296 413 M HA 0.209 4.690 4.480 0.002 0.000 0.265 413 M C 1.707 178.042 176.300 0.058 0.000 1.064 413 M CA 1.762 57.080 55.300 0.030 0.000 1.109 413 M CB -0.754 31.865 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 -0.000 4.321 4.320 0.002 0.000 0.205 414 K C 1.532 178.192 176.600 0.100 0.000 1.050 414 K CA 1.462 57.800 56.287 0.085 0.000 0.938 414 K CB -0.651 31.897 32.500 0.080 0.000 0.718 414 K HN 0.389 nan 8.250 nan 0.000 0.442 415 L N 1.247 122.517 121.223 0.078 0.000 2.093 415 L HA 0.061 4.402 4.340 0.002 0.000 0.208 415 L C 2.580 179.519 176.870 0.116 0.000 1.085 415 L CA 1.646 56.538 54.840 0.088 0.000 0.755 415 L CB -0.965 41.131 42.059 0.061 0.000 0.904 415 L HN 0.288 nan 8.230 nan 0.000 0.435 416 R N -0.280 120.269 120.500 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 0.328 nan 8.270 nan 0.000 0.445 417 E N -0.394 119.855 120.200 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 1.091 57.531 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 0.391 nan 8.360 nan 0.000 0.453 418 Y N 0.300 120.610 120.300 0.016 0.000 2.403 418 Y HA -0.108 4.443 4.550 0.002 0.000 0.291 418 Y C 1.832 177.740 175.900 0.014 0.000 1.143 418 Y CA 1.146 59.254 58.100 0.014 0.000 1.257 418 Y CB -0.348 38.119 38.460 0.012 0.000 0.984 418 Y HN 0.149 nan 8.280 nan 0.000 0.550 419 A N -0.099 122.764 122.820 0.072 0.000 2.234 419 A HA -0.228 4.093 4.320 0.002 0.000 0.216 419 A C 1.961 179.496 177.584 -0.081 0.000 1.167 419 A CA 1.567 53.617 52.037 0.022 0.000 0.698 419 A CB -0.756 18.275 19.000 0.051 0.000 0.779 419 A HN 0.602 nan 8.150 nan 0.000 0.475 420 E N 0.352 120.471 120.200 -0.135 0.000 2.118 420 E HA -0.054 4.297 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 0.808 57.125 56.400 -0.138 0.000 0.804 420 E CB -0.458 29.162 29.700 -0.133 0.000 0.741 420 E HN 0.463 nan 8.360 nan 0.000 0.458 421 G N 1.203 109.778 108.800 -0.375 0.000 2.367 421 G HA2 -0.004 3.957 3.960 0.002 0.000 0.282 421 G HA3 -0.004 3.957 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 -0.170 44.717 45.100 -0.354 0.000 1.088 421 G HN 0.396 nan 8.290 nan 0.000 0.431 422 I N 1.881 122.394 120.570 -0.096 0.000 2.315 422 I HA -0.125 4.046 4.170 0.002 0.000 0.251 422 I C 0.650 176.760 176.117 -0.013 0.000 1.125 422 I CA 1.021 62.295 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 0.306 116.003 115.700 -0.005 0.000 2.596 423 S HA 0.665 5.136 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 -0.294 57.920 58.200 0.023 0.000 1.080 423 S CB 1.630 64.842 63.200 0.019 0.000 0.991 423 S HN 0.423 nan 8.310 nan 0.000 0.471 424 G N 2.176 111.011 108.800 0.058 0.000 4.101 424 G HA2 0.478 4.439 3.960 0.002 0.000 0.262 424 G HA3 0.478 4.439 3.960 0.002 0.000 0.262 424 G C -0.035 174.901 174.900 0.060 0.000 1.181 424 G CA -0.334 44.809 45.100 0.070 0.000 0.640 424 G HN 0.649 nan 8.290 nan 0.000 0.467 425 R N -0.020 120.509 120.500 0.049 0.000 2.376 425 R HA -0.248 4.093 4.340 0.002 0.000 0.082 425 R C 0.768 177.093 176.300 0.041 0.000 0.917 425 R CA 2.748 58.877 56.100 0.048 0.000 1.718 425 R CB -1.308 29.027 30.300 0.059 0.000 0.497 425 R HN 0.589 nan 8.270 nan 0.000 0.695 426 E N -1.737 118.489 120.200 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 -0.945 28.773 29.700 0.030 0.000 2.946 426 E HN 0.352 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 1.854 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 -1.560 119.703 121.223 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 -1.322 40.782 42.059 0.075 0.000 1.559 428 L HN 0.302 nan 8.230 nan 0.000 0.857 429 A N -0.562 122.323 122.820 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 -0.220 18.885 19.000 0.176 0.000 0.787 429 A HN 0.493 nan 8.150 nan 0.000 0.467 430 V N 0.149 120.129 119.914 0.111 0.000 2.358 430 V HA -0.215 3.906 4.120 0.002 0.000 0.246 430 V C 2.631 178.784 176.094 0.099 0.000 1.047 430 V CA 2.067 64.400 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 1.077 121.642 120.500 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 1.622 57.780 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 0.413 nan 8.270 nan 0.000 0.433 432 A N 0.654 123.523 122.820 0.082 0.000 1.978 432 A HA -0.195 4.126 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 1.356 53.428 52.037 0.057 0.000 0.636 432 A CB -0.779 18.264 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 2.514 178.235 175.800 -0.131 0.000 1.100 433 F CA 1.096 59.004 58.000 -0.153 0.000 1.260 433 F CB -0.350 38.423 39.000 -0.378 0.000 1.009 433 F HN 0.252 nan 8.300 nan 0.000 0.476 434 A N 0.192 123.100 122.820 0.148 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 2.274 54.356 52.037 0.076 0.000 0.639 434 A CB -1.403 17.647 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 -0.136 4.505 4.640 0.002 0.000 0.194 435 D C 1.960 178.173 176.300 -0.144 0.000 1.001 435 D CA 2.010 55.962 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 0.064 122.727 122.820 -0.262 0.000 1.897 436 A HA -0.011 4.310 4.320 0.002 0.000 0.215 436 A C 2.513 179.906 177.584 -0.317 0.000 1.181 436 A CA 0.802 52.640 52.037 -0.331 0.000 0.620 436 A CB -0.816 17.875 19.000 -0.515 0.000 0.821 436 A HN 0.377 nan 8.150 nan 0.000 0.443 437 L N -0.900 120.107 121.223 -0.360 0.000 2.353 437 L HA -0.180 4.161 4.340 0.002 0.000 0.220 437 L C 2.320 179.128 176.870 -0.104 0.000 1.133 437 L CA 1.267 55.998 54.840 -0.181 0.000 0.798 437 L CB -0.212 41.825 42.059 -0.037 0.000 0.922 437 L HN 0.486 nan 8.230 nan 0.000 0.445 438 E N -1.075 119.060 120.200 -0.107 0.000 2.216 438 E HA -0.123 4.228 4.350 0.002 0.000 0.192 438 E C 2.100 178.654 176.600 -0.076 0.000 0.973 438 E CA 0.816 57.171 56.400 -0.076 0.000 0.851 438 E CB 0.290 29.953 29.700 -0.061 0.000 0.804 438 E HN 0.381 nan 8.360 nan 0.000 0.477 439 V N -0.703 119.154 119.914 -0.094 0.000 2.719 439 V HA -0.112 4.009 4.120 0.002 0.000 0.252 439 V C 1.848 177.899 176.094 -0.072 0.000 1.065 439 V CA 0.827 63.080 62.300 -0.079 0.000 1.086 439 V CB -0.328 31.444 31.823 -0.085 0.000 0.700 439 V HN 0.125 nan 8.190 nan 0.000 0.467 440 I N 1.343 121.862 120.570 -0.086 0.000 2.202 440 I HA -0.018 4.153 4.170 0.002 0.000 0.242 440 I C 0.311 176.401 176.117 -0.044 0.000 1.091 440 I CA 1.304 62.565 61.300 -0.065 0.000 1.368 440 I CB -2.817 35.139 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 0.223 441 P C 1.526 178.808 177.300 -0.030 0.000 1.144 441 P CA 1.410 64.490 63.100 -0.034 0.000 0.783 441 P CB -0.103 31.574 31.700 -0.039 0.000 0.771 442 R N 0.693 121.172 120.500 -0.035 0.000 2.127 442 R HA -0.034 4.307 4.340 0.002 0.000 0.217 442 R C 2.187 178.472 176.300 -0.025 0.000 1.074 442 R CA 1.947 58.030 56.100 -0.029 0.000 0.991 442 R CB -1.928 28.353 30.300 -0.033 0.000 0.895 442 R HN 0.198 nan 8.270 nan 0.000 0.450 443 T N -0.563 113.974 114.554 -0.028 0.000 2.881 443 T HA -0.099 4.252 4.350 0.002 0.000 0.270 443 T C 1.803 176.494 174.700 -0.015 0.000 1.068 443 T CA 1.077 63.164 62.100 -0.022 0.000 1.131 443 T CB -0.369 68.484 68.868 -0.025 0.000 0.871 443 T HN 0.171 nan 8.240 nan 0.000 0.479 444 L N 1.762 122.976 121.223 -0.015 0.000 1.994 444 L HA 0.007 4.348 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 2.330 57.164 54.840 -0.009 0.000 0.745 444 L CB -1.769 40.284 42.059 -0.010 0.000 0.892 444 L HN 0.426 nan 8.230 nan 0.000 0.431 445 A N -0.347 122.468 122.820 -0.009 0.000 2.030 445 A HA -0.424 3.897 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 55.226 52.037 -0.006 0.000 0.691 445 A CB -0.674 18.320 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 1.986 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 -0.867 117.832 118.700 -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 38.713 38.487 -0.000 0.000 1.416 447 N HN 0.864 nan 8.380 nan 0.000 1.551 448 A N -0.148 122.672 122.820 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 2.419 54.456 52.037 0.001 0.000 0.715 448 A CB -2.325 16.674 19.000 -0.002 0.000 1.275 448 A HN 0.816 nan 8.150 nan 0.000 0.367 449 G N -0.913 107.882 108.800 -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 1.963 nan 8.290 nan 0.000 0.702 450 L N -1.279 119.939 121.223 -0.008 0.000 2.505 450 L HA 0.466 4.807 4.340 0.002 0.000 0.259 450 L C -0.033 176.833 176.870 -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 43.778 42.059 -0.007 0.000 1.358 450 L HN 0.661 nan 8.230 nan 0.000 0.409 451 D N 2.110 122.506 120.400 -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 -0.843 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 -2.226 120.588 122.820 -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 0.531 52.561 52.037 -0.013 0.000 0.577 452 A CB -0.095 18.897 19.000 -0.014 0.000 1.557 452 A HN 1.346 nan 8.150 nan 0.000 0.712 453 I N -0.741 119.820 120.570 -0.016 0.000 4.063 453 I HA -0.235 3.936 4.170 0.002 0.000 0.156 453 I C 1.399 177.507 176.117 -0.014 0.000 1.137 453 I CA 2.191 63.481 61.300 -0.016 0.000 1.255 453 I CB -1.051 36.940 38.000 -0.016 0.000 1.568 453 I HN 1.016 nan 8.210 nan 0.000 0.223 454 E N 1.327 121.520 120.200 -0.013 0.000 2.072 454 E HA -0.162 4.189 4.350 0.002 0.000 0.191 454 E C 2.102 178.695 176.600 -0.011 0.000 0.985 454 E CA 1.933 58.326 56.400 -0.012 0.000 0.801 454 E CB -0.130 29.563 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 2.298 178.408 176.117 -0.012 0.000 1.268 455 I CA -0.011 61.282 61.300 -0.011 0.000 1.414 455 I CB -0.151 37.844 38.000 -0.009 0.000 1.074 455 I HN 0.046 nan 8.210 nan 0.000 0.457 456 L N 2.372 123.586 121.223 -0.015 0.000 2.056 456 L HA -0.105 4.236 4.340 0.002 0.000 0.207 456 L C 2.567 179.428 176.870 -0.014 0.000 1.078 456 L CA 2.097 56.926 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 -2.071 117.838 119.914 -0.010 0.000 2.594 457 V HA -0.237 3.884 4.120 0.002 0.000 0.253 457 V C 2.522 178.615 176.094 -0.001 0.000 1.069 457 V CA 1.968 64.265 62.300 -0.005 0.000 1.082 457 V CB -1.328 30.493 31.823 -0.005 0.000 0.680 457 V HN 0.611 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 -0.112 4.209 4.320 0.002 0.000 0.205 458 K C 2.179 178.782 176.600 0.005 0.000 1.050 458 K CA 1.889 58.176 56.287 0.000 0.000 0.938 458 K CB -0.169 32.329 32.500 -0.003 0.000 0.718 458 K HN 0.585 nan 8.250 nan 0.000 0.442 459 V N -0.172 119.740 119.914 -0.002 0.000 2.548 459 V HA -0.079 4.042 4.120 0.002 0.000 0.249 459 V C 2.000 178.097 176.094 0.006 0.000 1.055 459 V CA 0.850 63.146 62.300 -0.006 0.000 1.065 459 V CB -0.465 31.339 31.823 -0.032 0.000 0.681 459 V HN 0.210 nan 8.190 nan 0.000 0.462 460 R N 2.044 122.548 120.500 0.006 0.000 2.127 460 R HA 0.170 4.511 4.340 0.002 0.000 0.238 460 R C 1.387 177.714 176.300 0.045 0.000 1.134 460 R CA 1.158 57.272 56.100 0.023 0.000 0.975 460 R CB -1.548 28.760 30.300 0.013 0.000 0.865 460 R HN 0.679 nan 8.270 nan 0.000 0.447 461 A N 0.819 123.659 122.820 0.034 0.000 2.396 461 A HA 0.498 4.819 4.320 0.002 0.000 0.279 461 A C 0.428 178.041 177.584 0.049 0.000 1.165 461 A CA 0.420 52.477 52.037 0.034 0.000 0.824 461 A CB 0.015 19.028 19.000 0.021 0.000 1.100 461 A HN 0.442 nan 8.150 nan 0.000 0.516 462 A N 2.019 124.871 122.820 0.053 0.000 3.201 462 A HA -0.123 4.198 4.320 0.002 0.000 0.268 462 A C 0.245 177.890 177.584 0.100 0.000 1.372 462 A CA 1.303 53.374 52.037 0.055 0.000 0.753 462 A CB -2.314 16.711 19.000 0.042 0.000 1.029 462 A HN 2.109 nan 8.150 nan 0.000 0.498 463 H N -2.000 117.073 119.070 0.005 0.000 3.876 463 H HA 0.520 5.077 4.556 0.002 0.000 0.262 463 H C 1.789 177.122 175.328 0.007 0.000 1.158 463 H CA 1.384 57.436 56.048 0.006 0.000 1.170 463 H CB -0.065 29.700 29.762 0.006 0.000 1.528 463 H HN 0.969 nan 8.280 nan 0.000 0.689 464 A N 0.032 122.805 122.820 -0.079 0.000 1.971 464 A HA -0.208 4.113 4.320 0.002 0.000 0.222 464 A C 2.078 179.551 177.584 -0.184 0.000 1.182 464 A CA 2.341 54.323 52.037 -0.092 0.000 0.649 464 A CB -0.621 18.360 19.000 -0.031 0.000 0.818 464 A HN 0.392 nan 8.150 nan 0.000 0.458 465 S N -3.735 111.846 115.700 -0.199 0.000 2.760 465 S HA 0.080 4.551 4.470 0.002 0.000 0.263 465 S C 1.065 175.571 174.600 -0.157 0.000 1.007 465 S CA 0.404 58.500 58.200 -0.174 0.000 1.358 465 S CB -0.438 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 1.800 120.407 118.700 -0.156 0.000 2.173 466 N HA 0.308 5.049 4.740 0.002 0.000 0.184 466 N C 0.660 176.141 175.510 -0.048 0.000 1.025 466 N CA 1.712 54.718 53.050 -0.073 0.000 0.852 466 N CB 0.161 38.636 38.487 -0.021 0.000 0.998 466 N HN 0.601 nan 8.380 nan 0.000 0.427 467 G N -0.622 108.140 108.800 -0.063 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 -1.533 173.549 174.900 0.303 0.000 1.214 467 G CA -0.732 44.453 45.100 0.143 0.000 0.796 467 G HN 0.300 nan 8.290 nan 0.000 0.654 468 N N 1.005 119.879 118.700 0.290 0.000 2.417 468 N HA 0.803 5.544 4.740 0.002 0.000 0.300 468 N C 0.243 175.789 175.510 0.059 0.000 1.102 468 N CA 0.133 53.250 53.050 0.111 0.000 0.886 468 N CB 2.038 40.504 38.487 -0.035 0.000 1.203 468 N HN 1.093 nan 8.380 nan 0.000 0.496 469 K N -1.783 118.639 120.400 0.036 0.000 3.138 469 K HA 0.192 4.513 4.320 0.002 0.000 0.309 469 K C -0.248 176.365 176.600 0.023 0.000 1.090 469 K CA -0.690 55.613 56.287 0.026 0.000 0.816 469 K CB 0.046 32.564 32.500 0.031 0.000 1.476 469 K HN 0.486 nan 8.250 nan 0.000 0.380 470 c N -0.570 118.042 118.600 0.020 0.000 5.082 470 c HA -0.207 4.364 4.570 0.002 0.000 0.267 470 c C 0.970 175.074 174.090 0.024 0.000 1.720 470 c CA 0.984 57.327 56.329 0.023 0.000 1.665 470 c CB -2.137 40.391 42.510 0.030 0.000 2.220 470 c HN 1.193 nan 8.230 nan 0.000 0.596 471 A N 1.099 123.929 122.820 0.017 0.000 2.537 471 A HA 0.521 4.842 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 1.322 53.368 52.037 0.015 0.000 0.765 471 A CB -0.183 18.819 19.000 0.004 0.000 1.019 471 A HN 1.959 nan 8.150 nan 0.000 0.507 472 G N 0.540 109.356 108.800 0.027 0.000 2.685 472 G HA2 0.529 4.490 3.960 0.002 0.000 0.298 472 G HA3 0.529 4.490 3.960 0.002 0.000 0.298 472 G C 0.197 175.116 174.900 0.032 0.000 1.277 472 G CA -0.636 44.483 45.100 0.030 0.000 0.986 472 G HN 0.575 nan 8.290 nan 0.000 0.487 473 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 1.105 177.999 176.870 0.041 0.000 1.087 473 L CA -0.243 54.614 54.840 0.029 0.000 0.874 473 L CB 0.130 42.200 42.059 0.019 0.000 1.114 473 L HN 0.430 nan 8.230 nan 0.000 0.488 474 N N -0.111 118.618 118.700 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 1.086 39.602 38.487 0.049 0.000 1.105 474 N HN -0.154 nan 8.380 nan 0.000 0.438 475 V N 1.982 121.969 119.914 0.123 0.000 2.285 475 V HA -0.306 3.815 4.120 0.002 0.000 0.260 475 V C 0.937 177.155 176.094 0.207 0.000 1.089 475 V CA 1.567 63.962 62.300 0.158 0.000 1.082 475 V CB -0.836 31.105 31.823 0.196 0.000 0.681 475 V HN 0.570 nan 8.190 nan 0.000 0.452 476 F N 0.524 120.473 119.950 -0.001 0.000 2.494 476 F HA 0.115 4.642 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 -0.208 57.792 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 -0.064 nan 8.300 nan 0.000 0.549 477 T N 3.900 118.481 114.554 0.046 0.000 2.743 477 T HA 0.177 4.528 4.350 0.002 0.000 0.290 477 T C 0.594 175.322 174.700 0.045 0.000 0.908 477 T CA -0.405 61.715 62.100 0.032 0.000 1.092 477 T CB 0.283 69.143 68.868 -0.013 0.000 0.882 477 T HN 0.744 nan 8.240 nan 0.000 0.531 478 G N 1.773 110.615 108.800 0.070 0.000 2.327 478 G HA2 0.499 4.460 3.960 0.002 0.000 0.302 478 G HA3 0.499 4.460 3.960 0.002 0.000 0.302 478 G C 0.899 175.821 174.900 0.038 0.000 1.113 478 G CA -0.445 44.695 45.100 0.066 0.000 0.921 478 G HN 0.775 nan 8.290 nan 0.000 0.425 479 A N 2.731 125.568 122.820 0.029 0.000 1.832 479 A HA 0.369 4.690 4.320 0.002 0.000 0.214 479 A C 1.112 178.710 177.584 0.024 0.000 1.200 479 A CA 1.842 53.891 52.037 0.020 0.000 0.610 479 A CB -0.214 18.796 19.000 0.017 0.000 0.842 479 A HN 0.855 nan 8.150 nan 0.000 0.444 480 V N -3.119 116.813 119.914 0.030 0.000 3.076 480 V HA 0.524 4.645 4.120 0.002 0.000 0.311 480 V C -1.377 174.738 176.094 0.035 0.000 1.461 480 V CA -0.609 61.710 62.300 0.032 0.000 1.029 480 V CB 1.384 33.230 31.823 0.038 0.000 1.061 480 V HN 0.601 nan 8.190 nan 0.000 0.474 481 E N -0.134 120.086 120.200 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 0.033 56.451 56.400 0.030 0.000 2.757 481 E CB -0.766 28.953 29.700 0.032 0.000 0.918 481 E HN 0.855 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 1.038 177.346 176.300 0.013 0.000 1.313 482 D CA 0.115 54.124 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 0.414 120.018 119.600 0.006 0.000 2.066 483 M HA -0.233 4.248 4.480 0.002 0.000 0.175 483 M C 0.122 176.421 176.300 -0.002 0.000 0.709 483 M CA 0.405 55.705 55.300 -0.000 0.000 0.437 483 M CB -0.766 31.830 32.600 -0.007 0.000 1.021 483 M HN 0.317 nan 8.290 nan 0.000 0.906 484 c N -0.436 118.167 118.600 0.006 0.000 3.243 484 c HA 0.337 4.908 4.570 0.002 0.000 0.286 484 c C 1.211 175.304 174.090 0.005 0.000 1.373 484 c CA -0.211 56.123 56.329 0.008 0.000 1.749 484 c CB -0.738 41.785 42.510 0.022 0.000 2.313 484 c HN 0.863 nan 8.230 nan 0.000 0.644 485 E N 0.877 121.079 120.200 0.003 0.000 3.628 485 E HA -0.233 4.118 4.350 0.002 0.000 0.309 485 E C 0.597 177.200 176.600 0.006 0.000 0.839 485 E CA 0.951 57.352 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 -1.833 116.873 118.700 0.009 0.000 1.089 486 N HA -0.309 4.432 4.740 0.002 0.000 0.121 486 N C 0.625 176.141 175.510 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 -1.739 107.067 108.800 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 0.795 175.699 174.900 0.006 0.000 1.073 487 G CA -0.402 44.702 45.100 0.007 0.000 1.030 487 G HN 0.534 nan 8.290 nan 0.000 0.448 488 V N 2.923 122.840 119.914 0.005 0.000 2.428 488 V HA -0.176 3.945 4.120 0.002 0.000 0.255 488 V C 1.874 177.970 176.094 0.004 0.000 1.080 488 V CA 1.315 63.617 62.300 0.004 0.000 1.083 488 V CB -0.138 31.686 31.823 0.002 0.000 0.665 488 V HN 0.407 nan 8.190 nan 0.000 0.461 489 V N 1.525 121.442 119.914 0.005 0.000 2.381 489 V HA 0.277 4.398 4.120 0.002 0.000 0.257 489 V C 0.003 176.101 176.094 0.006 0.000 1.057 489 V CA 0.293 62.596 62.300 0.005 0.000 1.013 489 V CB 0.638 32.464 31.823 0.005 0.000 1.069 489 V HN 0.704 nan 8.190 nan 0.000 0.484 490 E N 8.684 128.888 120.200 0.005 0.000 2.639 490 E HA 0.252 4.603 4.350 0.002 0.000 0.378 490 E C -2.617 173.986 176.600 0.004 0.000 1.002 490 E CA -1.402 55.002 56.400 0.006 0.000 0.747 490 E CB 1.186 30.890 29.700 0.007 0.000 1.571 490 E HN 0.374 nan 8.360 nan 0.000 0.382 491 P HA -0.154 nan 4.420 nan 0.000 0.231 491 P C 0.474 177.777 177.300 0.005 0.000 1.048 491 P CA 0.123 63.225 63.100 0.004 0.000 0.925 491 P CB 0.324 32.026 31.700 0.003 0.000 0.852 492 L N 3.714 124.941 121.223 0.006 0.000 2.313 492 L HA 0.107 4.448 4.340 0.002 0.000 0.214 492 L C 1.365 178.239 176.870 0.007 0.000 1.119 492 L CA 0.779 55.623 54.840 0.007 0.000 0.809 492 L CB -0.751 41.313 42.059 0.009 0.000 0.933 492 L HN 0.151 nan 8.230 nan 0.000 0.449 493 R N -0.932 119.572 120.500 0.006 0.000 2.484 493 R HA 0.230 4.571 4.340 0.002 0.000 0.293 493 R C 0.490 176.793 176.300 0.006 0.000 1.023 493 R CA 0.958 57.062 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 0.205 nan 8.270 nan 0.000 0.418 494 V N 2.670 122.588 119.914 0.007 0.000 3.870 494 V HA -0.176 3.945 4.120 0.002 0.000 0.423 494 V C 0.784 176.885 176.094 0.011 0.000 2.151 494 V CA 0.191 62.496 62.300 0.008 0.000 2.234 494 V CB -0.677 31.151 31.823 0.008 0.000 0.963 494 V HN 0.717 nan 8.190 nan 0.000 0.551 495 K N 0.578 120.985 120.400 0.011 0.000 2.148 495 K HA -0.004 4.317 4.320 0.002 0.000 0.204 495 K C 1.752 178.360 176.600 0.013 0.000 1.050 495 K CA 1.945 58.241 56.287 0.014 0.000 0.942 495 K CB -0.718 31.790 32.500 0.013 0.000 0.724 495 K HN 0.698 nan 8.250 nan 0.000 0.446 496 T N 1.897 116.456 114.554 0.008 0.000 2.699 496 T HA -0.160 4.191 4.350 0.002 0.000 0.268 496 T C 1.835 176.539 174.700 0.006 0.000 1.036 496 T CA 1.349 63.451 62.100 0.004 0.000 1.147 496 T CB 0.028 68.897 68.868 0.002 0.000 0.862 496 T HN 0.212 nan 8.240 nan 0.000 0.446 497 Q N -0.112 119.693 119.800 0.009 0.000 2.250 497 Q HA 0.274 4.615 4.340 0.002 0.000 0.200 497 Q C 2.703 178.714 176.000 0.018 0.000 0.941 497 Q CA 0.869 56.678 55.803 0.010 0.000 0.872 497 Q CB -0.353 28.390 28.738 0.009 0.000 0.965 497 Q HN 0.543 nan 8.270 nan 0.000 0.480 498 A N 0.662 123.495 122.820 0.021 0.000 2.019 498 A HA -0.153 4.168 4.320 0.002 0.000 0.219 498 A C 1.920 179.530 177.584 0.043 0.000 1.164 498 A CA 1.105 53.160 52.037 0.031 0.000 0.644 498 A CB -0.293 18.724 19.000 0.028 0.000 0.805 498 A HN 0.211 nan 8.150 nan 0.000 0.449 499 I N -0.879 119.712 120.570 0.034 0.000 2.480 499 I HA -0.104 4.067 4.170 0.002 0.000 0.251 499 I C 2.510 178.644 176.117 0.029 0.000 1.124 499 I CA 1.017 62.339 61.300 0.037 0.000 1.444 499 I CB -0.410 37.600 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 -0.638 28.102 28.738 0.003 0.000 0.896 500 Q HN 0.607 nan 8.270 nan 0.000 0.434 501 S N 0.470 116.185 115.700 0.025 0.000 2.407 501 S HA -0.196 4.275 4.470 0.002 0.000 0.235 501 S C 1.984 176.608 174.600 0.041 0.000 1.036 501 S CA 1.347 59.563 58.200 0.027 0.000 1.013 501 S CB -0.295 62.922 63.200 0.029 0.000 0.820 501 S HN 0.356 nan 8.310 nan 0.000 0.476 502 A N 2.624 125.485 122.820 0.068 0.000 1.825 502 A HA 0.351 4.672 4.320 0.002 0.000 0.214 502 A C 2.687 180.329 177.584 0.097 0.000 1.206 502 A CA 1.884 53.992 52.037 0.117 0.000 0.609 502 A CB -1.747 17.362 19.000 0.181 0.000 0.851 502 A HN 1.054 nan 8.150 nan 0.000 0.445 503 A N -0.043 122.831 122.820 0.092 0.000 1.958 503 A HA -0.258 4.063 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 2.140 54.200 52.037 0.039 0.000 0.642 503 A CB -0.666 18.357 19.000 0.038 0.000 0.816 503 A HN 0.717 nan 8.150 nan 0.000 0.453 504 E N -1.152 119.031 120.200 -0.029 0.000 2.033 504 E HA -0.077 4.274 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 1.075 57.451 56.400 -0.040 0.000 0.802 504 E CB -0.322 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 0.429 116.113 115.700 -0.025 0.000 2.355 505 S HA -0.153 4.318 4.470 0.002 0.000 0.222 505 S C 2.277 176.856 174.600 -0.036 0.000 1.031 505 S CA 1.886 60.074 58.200 -0.019 0.000 0.993 505 S CB -0.598 62.604 63.200 0.005 0.000 0.859 505 S HN 0.492 nan 8.310 nan 0.000 0.453 506 T N -1.012 113.515 114.554 -0.045 0.000 2.897 506 T HA -0.062 4.289 4.350 0.002 0.000 0.271 506 T C 1.612 176.209 174.700 -0.170 0.000 1.084 506 T CA 1.613 63.665 62.100 -0.079 0.000 1.123 506 T CB -0.404 68.430 68.868 -0.056 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 1.982 178.519 176.600 -0.106 0.000 0.979 507 E CA 0.759 57.041 56.400 -0.195 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 0.224 119.779 119.600 -0.075 0.000 2.619 508 M HA 0.096 4.577 4.480 0.002 0.000 0.251 508 M C 1.657 177.937 176.300 -0.033 0.000 1.106 508 M CA 0.343 55.615 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 -0.767 120.434 121.223 -0.036 0.000 2.240 509 L HA 0.106 4.447 4.340 0.002 0.000 0.211 509 L C 0.674 177.537 176.870 -0.012 0.000 1.106 509 L CA 0.652 55.483 54.840 -0.016 0.000 0.793 509 L CB 0.135 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 -0.292 54.537 54.840 -0.018 0.000 0.829 510 L CB 1.482 43.523 42.059 -0.030 0.000 1.437 510 L HN 0.431 nan 8.230 nan 0.000 0.488 511 R N 0.044 120.541 120.500 -0.005 0.000 3.977 511 R HA -0.232 4.109 4.340 0.002 0.000 0.428 511 R C -0.218 176.086 176.300 0.006 0.000 1.079 511 R CA 1.451 57.554 56.100 0.004 0.000 1.269 511 R CB -1.973 28.321 30.300 -0.010 0.000 1.856 511 R HN 0.421 nan 8.270 nan 0.000 0.551 512 I N 1.502 122.074 120.570 0.003 0.000 2.966 512 I HA 0.309 4.480 4.170 0.002 0.000 0.323 512 I C -0.999 175.126 176.117 0.013 0.000 1.253 512 I CA -0.556 60.747 61.300 0.005 0.000 1.089 512 I CB 0.497 38.496 38.000 -0.002 0.000 1.812 512 I HN 0.116 nan 8.210 nan 0.000 0.534 513 D N 3.000 123.410 120.400 0.017 0.000 3.035 513 D HA 0.221 4.862 4.640 0.002 0.000 0.290 513 D C -0.513 175.800 176.300 0.022 0.000 1.360 513 D CA 0.044 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 0.540 nan 8.370 nan 0.000 0.487 514 D N -1.632 118.780 120.400 0.020 0.000 2.552 514 D HA 0.183 4.824 4.640 0.002 0.000 0.239 514 D C 1.153 177.465 176.300 0.020 0.000 1.139 514 D CA -1.012 53.000 54.000 0.019 0.000 0.914 514 D CB 2.380 43.189 40.800 0.014 0.000 1.461 514 D HN -0.133 nan 8.370 nan 0.000 0.462 515 V N 1.660 121.588 119.914 0.023 0.000 0.625 515 V HA -0.427 3.694 4.120 0.002 0.000 0.092 515 V C 1.687 177.797 176.094 0.027 0.000 1.571 515 V CA 3.574 65.888 62.300 0.024 0.000 3.305 515 V CB -1.093 30.736 31.823 0.010 0.000 0.579 515 V HN 1.012 nan 8.190 nan 0.000 0.588 516 I N -1.273 119.302 120.570 0.010 0.000 5.548 516 I HA -0.233 3.938 4.170 0.002 0.000 0.177 516 I C 0.435 176.532 176.117 -0.034 0.000 1.814 516 I CA 1.608 62.905 61.300 -0.005 0.000 2.031 516 I CB -1.756 36.261 38.000 0.029 0.000 3.357 516 I HN 2.779 nan 8.210 nan 0.000 0.170 517 A N -0.396 122.409 122.820 -0.025 0.000 2.441 517 A HA 0.317 4.638 4.320 0.002 0.000 0.686 517 A C 0.227 177.777 177.584 -0.058 0.000 0.143 517 A CA 0.707 52.720 52.037 -0.040 0.000 0.029 517 A CB -1.438 17.530 19.000 -0.054 0.000 3.973 517 A HN 2.190 nan 8.150 nan 0.000 0.548 518 A N 1.105 123.890 122.820 -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 -0.057 0.000 1.138 518 A CA 0.640 52.632 52.037 -0.075 0.000 0.860 518 A CB 0.277 19.244 19.000 -0.056 0.000 1.318 518 A HN 1.172 nan 8.150 nan 0.000 0.551 519 E N 2.144 122.308 120.200 -0.060 0.000 2.283 519 E HA 0.410 4.761 4.350 0.002 0.000 0.278 519 E C 0.144 176.719 176.600 -0.041 0.000 1.027 519 E CA -0.422 55.950 56.400 -0.047 0.000 0.843 519 E CB 0.960 30.631 29.700 -0.047 0.000 1.062 519 E HN 0.503 nan 8.360 nan 0.000 0.401 520 K N 3.517 123.898 120.400 -0.032 0.000 2.098 520 K HA 0.250 4.571 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 -1.020 55.252 56.287 -0.026 0.000 0.916 520 K CB 0.294 32.782 32.500 -0.020 0.000 1.039 520 K HN 0.366 nan 8.250 nan 0.000 0.455 521 L N -0.353 120.857 121.223 -0.021 0.000 2.525 521 L HA 0.176 4.517 4.340 0.002 0.000 0.278 521 L C 0.686 177.546 176.870 -0.016 0.000 1.218 521 L CA 0.544 55.373 54.840 -0.019 0.000 0.878 521 L CB -0.560 41.489 42.059 -0.016 0.000 1.127 521 L HN 0.790 nan 8.230 nan 0.000 0.492 522 R N 1.648 122.138 120.500 -0.016 0.000 2.492 522 R HA 0.347 4.688 4.340 0.002 0.000 0.219 522 R C 0.989 177.281 176.300 -0.012 0.000 0.886 522 R CA 0.369 56.461 56.100 -0.014 0.000 1.003 522 R CB 0.854 31.145 30.300 -0.016 0.000 1.345 522 R HN 0.940 nan 8.270 nan 0.000 0.631 523 G N 0.224 109.016 108.800 -0.013 0.000 2.782 523 G HA2 0.733 4.694 3.960 0.002 0.000 0.201 523 G HA3 0.733 4.694 3.960 0.002 0.000 0.201 523 G C -1.135 173.759 174.900 -0.010 0.000 1.374 523 G CA 0.102 45.195 45.100 -0.011 0.000 1.039 523 G HN 0.244 nan 8.290 nan 0.000 0.576 524 A N -0.501 122.313 122.820 -0.009 0.000 2.599 524 A HA 0.698 5.019 4.320 0.002 0.000 0.294 524 A C -2.899 174.681 177.584 -0.006 0.000 1.055 524 A CA -0.754 51.279 52.037 -0.008 0.000 0.683 524 A CB 0.970 19.966 19.000 -0.006 0.000 1.278 524 A HN 0.771 nan 8.150 nan 0.000 0.412 525 P HA 0.746 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 0.129 63.225 63.100 -0.007 0.000 0.826 525 P CB 1.599 33.296 31.700 -0.005 0.000 0.945 526 D N 2.216 122.609 120.400 -0.011 0.000 2.645 526 D HA 0.719 5.360 4.640 0.002 0.000 0.228 526 D C -1.381 174.911 176.300 -0.015 0.000 1.148 526 D CA -0.560 53.431 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 2.524 122.114 119.600 -0.017 0.000 2.361 527 M HA 0.496 4.977 4.480 0.002 0.000 0.274 527 M C -0.788 175.501 176.300 -0.018 0.000 1.035 527 M CA 0.580 55.871 55.300 -0.016 0.000 0.907 527 M CB 0.945 33.538 32.600 -0.011 0.000 1.971 527 M HN 0.778 nan 8.290 nan 0.000 0.494 528 G N 3.080 111.868 108.800 -0.020 0.000 2.825 528 G HA2 -0.088 3.873 3.960 0.002 0.000 0.684 528 G HA3 -0.088 3.873 3.960 0.002 0.000 0.684 528 G C -1.583 173.298 174.900 -0.032 0.000 1.528 528 G CA -0.036 45.051 45.100 -0.021 0.000 0.963 528 G HN 0.944 nan 8.290 nan 0.000 0.577 529 D N 0.406 120.783 120.400 -0.039 0.000 2.601 529 D HA 0.693 5.334 4.640 0.002 0.000 0.230 529 D C 0.220 176.490 176.300 -0.049 0.000 1.106 529 D CA -0.801 53.161 54.000 -0.063 0.000 0.873 529 D CB 1.239 41.981 40.800 -0.097 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 -0.057 0.000 2.018 530 M HA 0.628 5.109 4.480 0.002 0.000 0.311 530 M C -0.192 176.126 176.300 0.030 0.000 0.928 530 M CA -0.741 54.554 55.300 -0.009 0.000 0.911 530 M CB 0.502 33.105 32.600 0.006 0.000 1.447 530 M HN 0.678 nan 8.290 nan 0.000 0.407 531 G N 1.315 110.170 108.800 0.092 0.000 3.705 531 G HA2 0.494 4.455 3.960 0.002 0.000 0.237 531 G HA3 0.494 4.455 3.960 0.002 0.000 0.237 531 G C -0.208 174.853 174.900 0.268 0.000 3.926 531 G CA 0.113 45.380 45.100 0.277 0.000 0.492 531 G HN 1.193 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