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_A 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 0.286 115.982 115.700 -0.007 0.000 2.713 2 S HA 0.618 5.089 4.470 0.002 0.000 0.296 2 S C -0.211 174.382 174.600 -0.011 0.000 1.114 2 S CA 0.142 58.338 58.200 -0.007 0.000 0.997 2 S CB 0.925 64.120 63.200 -0.008 0.000 1.249 2 S HN 0.586 nan 8.310 nan 0.000 0.534 3 Q N 1.130 120.924 119.800 -0.011 0.000 2.453 3 Q HA -0.115 4.226 4.340 0.002 0.000 0.350 3 Q C -0.825 175.168 176.000 -0.011 0.000 1.447 3 Q CA 0.378 56.172 55.803 -0.015 0.000 0.968 3 Q CB -1.555 27.166 28.738 -0.028 0.000 1.175 3 Q HN 0.648 nan 8.270 nan 0.000 0.354 4 Q N 0.328 120.125 119.800 -0.005 0.000 2.342 4 Q HA -0.001 4.340 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 -0.607 55.196 55.803 -0.001 0.000 1.010 4 Q CB -0.240 28.499 28.738 0.001 0.000 1.204 4 Q HN 0.183 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 1.672 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 0.160 108.961 108.800 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 0.778 175.669 174.900 -0.016 0.000 1.018 6 G CA 0.577 45.669 45.100 -0.012 0.000 0.855 6 G HN 1.221 nan 8.290 nan 0.000 0.507 7 V N -1.780 118.126 119.914 -0.013 0.000 1.738 7 V HA -0.416 3.705 4.120 0.002 0.000 0.060 7 V C 1.351 177.448 176.094 0.005 0.000 0.534 7 V CA 2.755 65.051 62.300 -0.007 0.000 1.490 7 V CB -1.219 30.595 31.823 -0.015 0.000 1.715 7 V HN 2.034 nan 8.190 nan 0.000 0.814 8 L N -1.002 120.228 121.223 0.012 0.000 3.737 8 L HA -0.137 4.204 4.340 0.002 0.000 0.418 8 L C -0.571 176.313 176.870 0.023 0.000 1.216 8 L CA 0.765 55.616 54.840 0.019 0.000 0.915 8 L CB -1.776 40.291 42.059 0.014 0.000 1.834 8 L HN 0.749 nan 8.230 nan 0.000 0.943 9 P HA 0.307 nan 4.420 nan 0.000 0.349 9 P C -0.042 177.287 177.300 0.048 0.000 1.165 9 P CA -0.186 62.937 63.100 0.038 0.000 0.767 9 P CB 0.485 32.210 31.700 0.041 0.000 1.623 10 E N -0.476 119.761 120.200 0.063 0.000 2.122 10 E HA -0.252 4.099 4.350 0.002 0.000 0.198 10 E C -0.231 176.379 176.600 0.018 0.000 1.352 10 E CA 0.331 56.763 56.400 0.054 0.000 0.705 10 E CB -2.349 27.415 29.700 0.106 0.000 1.084 10 E HN 0.388 nan 8.360 nan 0.000 0.337 11 N N 1.283 119.987 118.700 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 -0.055 52.993 53.050 -0.004 0.000 0.906 11 N CB 0.241 38.727 38.487 -0.001 0.000 1.060 11 N HN 0.098 nan 8.380 nan 0.000 0.468 12 M N 0.968 120.548 119.600 -0.033 0.000 4.043 12 M HA -0.231 4.250 4.480 0.002 0.000 0.157 12 M C -0.307 175.937 176.300 -0.093 0.000 1.532 12 M CA 0.727 55.994 55.300 -0.054 0.000 1.096 12 M CB -1.490 31.083 32.600 -0.045 0.000 1.346 12 M HN 0.480 nan 8.290 nan 0.000 0.194 13 K N 4.044 124.381 120.400 -0.104 0.000 2.494 13 K HA 0.410 4.731 4.320 0.002 0.000 0.273 13 K C 1.002 177.476 176.600 -0.210 0.000 0.970 13 K CA 0.234 56.430 56.287 -0.152 0.000 0.963 13 K CB 0.558 32.984 32.500 -0.124 0.000 0.913 13 K HN 0.753 nan 8.250 nan 0.000 0.502 14 R N -0.379 119.928 120.500 -0.322 0.000 2.944 14 R HA 0.369 4.710 4.340 0.002 0.000 0.270 14 R C -1.025 175.068 176.300 -0.344 0.000 0.989 14 R CA -0.859 55.021 56.100 -0.366 0.000 0.853 14 R CB 0.211 30.219 30.300 -0.486 0.000 1.430 14 R HN 0.490 nan 8.270 nan 0.000 0.450 15 Y N -1.756 118.551 120.300 0.012 0.000 2.605 15 Y HA -0.135 4.415 4.550 0.001 0.000 0.298 15 Y C 0.107 176.014 175.900 0.012 0.000 1.048 15 Y CA -0.674 57.435 58.100 0.014 0.000 1.241 15 Y CB -1.117 37.355 38.460 0.021 0.000 2.247 15 Y HN 0.692 nan 8.280 nan 0.000 0.461 16 M N 0.345 120.071 119.600 0.211 0.000 2.288 16 M HA 0.436 4.917 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 0.686 56.050 55.300 0.106 0.000 1.118 16 M CB 1.224 33.861 32.600 0.062 0.000 1.501 16 M HN 0.842 nan 8.290 nan 0.000 0.462 17 G N 0.337 109.173 108.800 0.060 0.000 2.426 17 G HA2 -0.091 3.870 3.960 0.002 0.000 0.214 17 G HA3 -0.091 3.870 3.960 0.002 0.000 0.214 17 G C 1.414 176.340 174.900 0.042 0.000 1.156 17 G CA 0.172 45.301 45.100 0.050 0.000 0.802 17 G HN 0.712 nan 8.290 nan 0.000 0.534 18 R N 0.151 120.670 120.500 0.032 0.000 2.328 18 R HA -0.043 4.298 4.340 0.002 0.000 0.207 18 R C 1.297 177.614 176.300 0.028 0.000 1.056 18 R CA 1.088 57.204 56.100 0.026 0.000 1.016 18 R CB 0.013 30.323 30.300 0.017 0.000 0.872 18 R HN 0.269 nan 8.270 nan 0.000 0.471 19 D N -1.309 119.112 120.400 0.035 0.000 2.423 19 D HA 0.141 4.782 4.640 0.002 0.000 0.208 19 D C 1.354 177.685 176.300 0.052 0.000 1.068 19 D CA 0.526 54.546 54.000 0.034 0.000 0.860 19 D CB 0.469 41.284 40.800 0.025 0.000 0.992 19 D HN 0.209 nan 8.370 nan 0.000 0.504 20 A N 0.893 123.753 122.820 0.067 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 1.482 53.573 52.037 0.091 0.000 0.635 20 A CB -0.536 18.518 19.000 0.090 0.000 0.810 20 A HN 0.331 nan 8.150 nan 0.000 0.445 21 Q N 0.501 120.335 119.800 0.057 0.000 2.119 21 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 21 Q C 2.000 178.029 176.000 0.049 0.000 0.972 21 Q CA 1.689 57.521 55.803 0.049 0.000 0.847 21 Q CB -0.675 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 1.880 178.203 176.300 0.037 0.000 1.117 22 R CA 1.541 57.662 56.100 0.035 0.000 0.981 22 R CB -0.456 29.860 30.300 0.027 0.000 0.870 22 R HN 0.353 nan 8.270 nan 0.000 0.451 23 M N 1.511 121.144 119.600 0.055 0.000 2.236 23 M HA -0.049 4.432 4.480 0.002 0.000 0.266 23 M C 1.799 178.154 176.300 0.091 0.000 1.070 23 M CA 1.489 56.825 55.300 0.060 0.000 1.137 23 M CB -0.656 32.013 32.600 0.115 0.000 1.378 23 M HN 0.108 nan 8.290 nan 0.000 0.426 24 N N 0.672 119.441 118.700 0.116 0.000 2.142 24 N HA -0.116 4.625 4.740 0.002 0.000 0.186 24 N C 1.532 177.089 175.510 0.079 0.000 1.023 24 N CA 1.447 54.570 53.050 0.121 0.000 0.852 24 N CB -0.117 38.419 38.487 0.082 0.000 0.998 24 N HN 0.340 nan 8.380 nan 0.000 0.424 25 I N 1.477 122.081 120.570 0.056 0.000 2.226 25 I HA -0.208 3.963 4.170 0.002 0.000 0.245 25 I C 2.381 178.518 176.117 0.033 0.000 1.100 25 I CA 0.628 61.954 61.300 0.043 0.000 1.374 25 I CB -1.181 36.841 38.000 0.038 0.000 1.057 25 I HN 0.170 nan 8.210 nan 0.000 0.413 26 L N 0.563 121.800 121.223 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 -0.002 0.000 1.077 26 L CA 1.463 56.304 54.840 0.002 0.000 0.747 26 L CB -0.568 41.480 42.059 -0.019 0.000 0.896 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 A N -0.195 122.630 122.820 0.009 0.000 1.930 27 A HA -0.074 4.247 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 1.556 53.606 52.037 0.022 0.000 0.627 27 A CB -1.055 18.002 19.000 0.095 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 -0.502 120.015 120.500 0.028 0.000 2.073 29 R HA 0.020 4.361 4.340 0.002 0.000 0.229 29 R C 2.402 178.711 176.300 0.015 0.000 1.120 29 R CA 1.084 57.197 56.100 0.022 0.000 0.967 29 R CB -0.306 30.005 30.300 0.018 0.000 0.862 29 R HN 0.378 nan 8.270 nan 0.000 0.436 30 I N 0.594 121.170 120.570 0.011 0.000 2.179 30 I HA -0.223 3.948 4.170 0.002 0.000 0.242 30 I C 1.848 177.971 176.117 0.011 0.000 1.088 30 I CA 1.396 62.699 61.300 0.006 0.000 1.357 30 I CB -0.300 37.700 38.000 -0.001 0.000 1.051 30 I HN 0.159 nan 8.210 nan 0.000 0.409 31 I N 0.896 121.476 120.570 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 -0.780 37.234 38.000 0.024 0.000 1.086 31 I HN 0.299 nan 8.210 nan 0.000 0.433 32 A N 0.135 122.967 122.820 0.020 0.000 2.016 32 A HA -0.152 4.169 4.320 0.002 0.000 0.217 32 A C 2.129 179.721 177.584 0.014 0.000 1.162 32 A CA 1.458 53.507 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 0.478 120.685 120.200 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 2.124 58.529 56.400 0.007 0.000 0.807 33 E CB -1.238 28.465 29.700 0.005 0.000 0.761 33 E HN 0.473 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 2.028 176.733 174.700 0.009 0.000 1.044 34 T CA 1.928 64.033 62.100 0.008 0.000 1.139 34 T CB -0.999 67.874 68.868 0.008 0.000 0.867 34 T HN 0.235 nan 8.240 nan 0.000 0.454 35 V N 0.895 120.815 119.914 0.010 0.000 2.407 35 V HA 0.046 4.167 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 1.436 63.743 62.300 0.011 0.000 1.040 35 V CB -1.048 30.783 31.823 0.013 0.000 0.671 35 V HN 0.447 nan 8.190 nan 0.000 0.455 36 R N 1.790 122.295 120.500 0.009 0.000 2.117 36 R HA -0.111 4.230 4.340 0.002 0.000 0.243 36 R C 1.456 177.759 176.300 0.005 0.000 1.143 36 R CA 1.841 57.945 56.100 0.006 0.000 0.968 36 R CB -1.110 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 1.710 117.413 115.700 0.005 0.000 2.555 37 S HA -0.013 4.458 4.470 0.002 0.000 0.293 37 S C -0.261 174.342 174.600 0.005 0.000 1.248 37 S CA 1.077 59.279 58.200 0.004 0.000 1.096 37 S CB -0.376 62.827 63.200 0.004 0.000 0.881 37 S HN 0.593 nan 8.310 nan 0.000 0.498 38 T N 2.683 117.240 114.554 0.004 0.000 3.626 38 T HA -0.187 4.164 4.350 0.002 0.000 0.393 38 T C -0.363 174.341 174.700 0.006 0.000 0.765 38 T CA 0.317 62.420 62.100 0.005 0.000 2.006 38 T CB -1.867 67.004 68.868 0.006 0.000 1.739 38 T HN 0.439 nan 8.240 nan 0.000 0.720 39 L N 0.548 121.774 121.223 0.006 0.000 2.371 39 L HA 0.833 5.174 4.340 0.002 0.000 0.262 39 L C 1.203 178.076 176.870 0.006 0.000 1.006 39 L CA 1.244 56.088 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 1.204 nan 8.230 nan 0.000 0.415 40 G N 4.397 113.201 108.800 0.006 0.000 2.539 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 40 G C -2.172 172.731 174.900 0.005 0.000 1.233 40 G CA 0.039 45.142 45.100 0.006 0.000 0.936 40 G HN 0.446 nan 8.290 nan 0.000 0.571 41 P HA -0.003 nan 4.420 nan 0.000 0.219 41 P C 1.874 179.177 177.300 0.005 0.000 1.146 41 P CA 1.835 64.937 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 -1.353 119.049 120.400 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 1.458 57.748 56.287 0.004 0.000 0.932 42 K CB -1.038 31.464 32.500 0.003 0.000 0.715 42 K HN 0.109 nan 8.250 nan 0.000 0.437 43 G N 1.357 110.160 108.800 0.005 0.000 2.793 43 G HA2 -0.378 3.583 3.960 0.002 0.000 0.240 43 G HA3 -0.378 3.583 3.960 0.002 0.000 0.240 43 G C 0.592 175.496 174.900 0.007 0.000 1.022 43 G CA 1.238 46.342 45.100 0.006 0.000 0.711 43 G HN 0.172 nan 8.290 nan 0.000 0.578 44 M N 1.313 120.917 119.600 0.007 0.000 2.184 44 M HA 0.154 4.635 4.480 0.002 0.000 0.296 44 M C 0.564 176.869 176.300 0.008 0.000 1.165 44 M CA 0.158 55.463 55.300 0.007 0.000 1.175 44 M CB -0.583 32.022 32.600 0.007 0.000 1.392 44 M HN 0.339 nan 8.290 nan 0.000 0.457 45 D N 1.684 122.090 120.400 0.009 0.000 5.509 45 D HA -0.155 4.486 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 1.444 55.450 54.000 0.010 0.000 0.640 45 D CB -0.154 40.652 40.800 0.010 0.000 1.258 45 D HN 0.178 nan 8.370 nan 0.000 0.696 46 K N 2.025 122.431 120.400 0.011 0.000 2.579 46 K HA 0.391 4.712 4.320 0.002 0.000 0.250 46 K C -0.477 176.130 176.600 0.012 0.000 0.952 46 K CA -0.493 55.800 56.287 0.011 0.000 0.857 46 K CB 1.635 34.142 32.500 0.011 0.000 1.123 46 K HN 0.421 nan 8.250 nan 0.000 0.433 47 M N 5.114 124.721 119.600 0.011 0.000 2.211 47 M HA 0.342 4.823 4.480 0.002 0.000 0.356 47 M C -0.681 175.627 176.300 0.013 0.000 1.216 47 M CA -0.701 54.606 55.300 0.012 0.000 1.134 47 M CB 0.433 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 4.086 125.318 121.223 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 -0.780 54.069 54.840 0.016 0.000 0.813 48 L CB 0.474 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 -0.962 118.960 119.914 0.014 0.000 3.277 49 V HA 0.699 4.820 4.120 0.002 0.000 0.313 49 V C -1.331 174.771 176.094 0.013 0.000 1.574 49 V CA 0.227 62.534 62.300 0.012 0.000 0.966 49 V CB 2.008 33.836 31.823 0.009 0.000 1.027 49 V HN 1.330 nan 8.190 nan 0.000 0.484 50 D N -0.356 120.051 120.400 0.011 0.000 3.169 50 D HA -0.055 4.586 4.640 0.002 0.000 0.310 50 D C -1.747 174.559 176.300 0.010 0.000 1.166 50 D CA -0.417 53.590 54.000 0.011 0.000 0.694 50 D CB 0.144 40.952 40.800 0.014 0.000 1.329 50 D HN 0.514 nan 8.370 nan 0.000 0.485 51 D N 0.679 121.085 120.400 0.009 0.000 2.453 51 D HA 0.454 5.095 4.640 0.002 0.000 0.223 51 D C 0.294 176.600 176.300 0.009 0.000 1.183 51 D CA -0.102 53.903 54.000 0.008 0.000 0.933 51 D CB -0.827 39.978 40.800 0.007 0.000 1.038 51 D HN 0.539 nan 8.370 nan 0.000 0.513 52 L N 2.308 123.536 121.223 0.009 0.000 3.272 52 L HA -0.124 4.217 4.340 0.002 0.000 0.701 52 L C 0.422 177.301 176.870 0.015 0.000 1.155 52 L CA 0.379 55.225 54.840 0.009 0.000 1.249 52 L CB -1.745 40.319 42.059 0.008 0.000 1.796 52 L HN 0.589 nan 8.230 nan 0.000 0.896 53 G N 0.738 109.548 108.800 0.018 0.000 2.451 53 G HA2 0.662 4.623 3.960 0.002 0.000 0.292 53 G HA3 0.662 4.623 3.960 0.002 0.000 0.292 53 G C -2.078 172.843 174.900 0.036 0.000 1.427 53 G CA -0.477 44.640 45.100 0.028 0.000 0.792 53 G HN 0.241 nan 8.290 nan 0.000 0.498 54 D N -1.189 119.245 120.400 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 -0.348 53.696 54.000 0.074 0.000 0.873 54 D CB 2.793 43.670 40.800 0.128 0.000 1.645 54 D HN 0.380 nan 8.370 nan 0.000 0.502 55 V N 1.521 121.469 119.914 0.057 0.000 2.850 55 V HA 0.157 4.278 4.120 0.002 0.000 0.284 55 V C -0.263 175.854 176.094 0.038 0.000 0.940 55 V CA -0.814 61.510 62.300 0.040 0.000 1.131 55 V CB 0.989 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 0.953 120.899 119.914 0.052 0.000 2.614 56 V HA 0.888 5.009 4.120 0.002 0.000 0.291 56 V C -0.151 175.959 176.094 0.026 0.000 1.049 56 V CA -0.024 62.302 62.300 0.043 0.000 1.038 56 V CB 1.601 33.460 31.823 0.061 0.000 0.980 56 V HN 0.309 nan 8.190 nan 0.000 0.481 57 V N 3.112 123.037 119.914 0.020 0.000 3.258 57 V HA 0.869 4.990 4.120 0.002 0.000 0.299 57 V C -0.513 175.587 176.094 0.011 0.000 1.376 57 V CA 0.250 62.558 62.300 0.012 0.000 1.063 57 V CB 3.102 34.931 31.823 0.010 0.000 1.103 57 V HN 1.398 nan 8.190 nan 0.000 0.451 58 T N 0.076 114.635 114.554 0.008 0.000 3.295 58 T HA 0.497 4.848 4.350 0.002 0.000 0.331 58 T C -0.244 174.459 174.700 0.006 0.000 1.142 58 T CA -0.030 62.075 62.100 0.008 0.000 1.078 58 T CB 1.375 70.248 68.868 0.008 0.000 1.150 58 T HN 0.936 nan 8.240 nan 0.000 0.465 59 N N 0.030 118.734 118.700 0.007 0.000 2.936 59 N HA -0.140 4.601 4.740 0.002 0.000 0.236 59 N C -0.999 174.515 175.510 0.006 0.000 0.930 59 N CA 1.722 54.776 53.050 0.006 0.000 0.966 59 N CB -0.750 37.739 38.487 0.005 0.000 1.090 59 N HN 0.850 nan 8.380 nan 0.000 0.592 60 D N -0.787 119.617 120.400 0.006 0.000 2.232 60 D HA 0.337 4.978 4.640 0.002 0.000 0.242 60 D C 1.281 177.585 176.300 0.008 0.000 1.093 60 D CA 0.360 54.364 54.000 0.006 0.000 0.845 60 D CB 1.343 42.145 40.800 0.004 0.000 1.124 60 D HN 0.304 nan 8.370 nan 0.000 0.467 61 G N 1.270 110.075 108.800 0.008 0.000 2.459 61 G HA2 -0.143 3.818 3.960 0.002 0.000 0.213 61 G HA3 -0.143 3.818 3.960 0.002 0.000 0.213 61 G C 1.461 176.367 174.900 0.010 0.000 1.155 61 G CA -0.026 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 0.845 120.764 119.914 0.008 0.000 2.469 62 V HA -0.157 3.964 4.120 0.002 0.000 0.251 62 V C 2.933 179.032 176.094 0.007 0.000 1.064 62 V CA 2.913 65.217 62.300 0.007 0.000 1.066 62 V CB -0.277 31.549 31.823 0.005 0.000 0.667 62 V HN 0.446 nan 8.190 nan 0.000 0.461 63 T N -0.760 113.798 114.554 0.007 0.000 2.777 63 T HA -0.132 4.219 4.350 0.002 0.000 0.266 63 T C 1.936 176.642 174.700 0.010 0.000 1.040 63 T CA 1.652 63.756 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 0.820 121.397 120.570 0.010 0.000 2.315 64 I HA -0.051 4.120 4.170 0.002 0.000 0.248 64 I C 1.718 177.842 176.117 0.012 0.000 1.117 64 I CA 1.230 62.537 61.300 0.012 0.000 1.404 64 I CB -0.597 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 0.609 121.839 121.223 0.012 0.000 2.313 65 L HA -0.052 4.289 4.340 0.002 0.000 0.214 65 L C 2.542 179.418 176.870 0.011 0.000 1.119 65 L CA 1.091 55.938 54.840 0.012 0.000 0.809 65 L CB -1.347 40.719 42.059 0.012 0.000 0.933 65 L HN 0.267 nan 8.230 nan 0.000 0.449 66 R N -0.578 119.928 120.500 0.010 0.000 2.127 66 R HA -0.116 4.225 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 0.697 56.803 56.100 0.009 0.000 0.975 66 R CB 0.192 30.497 30.300 0.008 0.000 0.865 66 R HN 0.338 nan 8.270 nan 0.000 0.447 67 E N -0.252 119.955 120.200 0.011 0.000 2.803 67 E HA 0.101 4.452 4.350 0.002 0.000 0.250 67 E C 0.002 176.610 176.600 0.014 0.000 1.102 67 E CA -1.053 55.355 56.400 0.012 0.000 1.017 67 E CB 0.255 29.963 29.700 0.013 0.000 1.346 67 E HN -0.128 nan 8.360 nan 0.000 0.532 68 M N 1.154 120.763 119.600 0.014 0.000 3.179 68 M HA -0.242 4.239 4.480 0.002 0.000 0.169 68 M C 0.614 176.925 176.300 0.018 0.000 1.319 68 M CA 0.681 55.991 55.300 0.017 0.000 0.819 68 M CB -1.278 31.333 32.600 0.018 0.000 1.251 68 M HN 0.535 nan 8.290 nan 0.000 0.673 69 S N 0.330 116.039 115.700 0.016 0.000 2.381 69 S HA -0.191 4.280 4.470 0.002 0.000 0.230 69 S C 1.385 175.994 174.600 0.016 0.000 1.052 69 S CA 2.169 60.378 58.200 0.014 0.000 1.068 69 S CB -0.726 62.481 63.200 0.012 0.000 0.918 69 S HN 1.434 nan 8.310 nan 0.000 0.448 70 V N -4.117 115.809 119.914 0.021 0.000 4.454 70 V HA 0.338 4.459 4.120 0.002 0.000 0.159 70 V C -0.430 175.692 176.094 0.046 0.000 1.262 70 V CA -0.046 62.270 62.300 0.026 0.000 1.223 70 V CB -0.944 30.892 31.823 0.020 0.000 1.452 70 V HN 0.183 nan 8.190 nan 0.000 0.595 71 E N 2.518 122.751 120.200 0.054 0.000 1.961 71 E HA -0.208 4.143 4.350 0.002 0.000 0.192 71 E C -0.136 176.559 176.600 0.158 0.000 1.520 71 E CA 1.924 58.372 56.400 0.081 0.000 0.629 71 E CB -1.681 28.050 29.700 0.051 0.000 1.008 71 E HN 1.013 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 -2.116 173.213 175.328 0.002 0.000 0.642 72 H CA 0.562 56.613 56.048 0.004 0.000 0.772 72 H CB -0.169 29.598 29.762 0.009 0.000 1.125 72 H HN 0.209 nan 8.280 nan 0.000 0.328 73 P HA 0.126 nan 4.420 nan 0.000 0.258 73 P C 0.227 177.456 177.300 -0.119 0.000 1.319 73 P CA 1.289 64.281 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 -0.023 122.767 122.820 -0.051 0.000 2.026 74 A HA 0.446 4.767 4.320 0.002 0.000 0.201 74 A C 2.252 179.866 177.584 0.050 0.000 1.318 74 A CA 0.814 52.869 52.037 0.029 0.000 0.857 74 A CB -0.813 18.264 19.000 0.127 0.000 0.939 74 A HN 0.163 nan 8.150 nan 0.000 0.476 75 A N 0.617 123.482 122.820 0.074 0.000 1.902 75 A HA -0.122 4.199 4.320 0.002 0.000 0.217 75 A C 2.068 179.672 177.584 0.033 0.000 1.181 75 A CA 1.804 53.875 52.037 0.057 0.000 0.623 75 A CB -0.434 18.605 19.000 0.066 0.000 0.818 75 A HN 0.433 nan 8.150 nan 0.000 0.443 76 K N -1.045 119.369 120.400 0.023 0.000 2.057 76 K HA -0.102 4.219 4.320 0.002 0.000 0.207 76 K C 2.105 178.709 176.600 0.006 0.000 1.049 76 K CA 1.430 57.724 56.287 0.011 0.000 0.931 76 K CB -0.269 32.232 32.500 0.002 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.440 77 M N 0.552 120.153 119.600 0.002 0.000 2.108 77 M HA -0.144 4.337 4.480 0.002 0.000 0.261 77 M C 1.788 178.091 176.300 0.006 0.000 1.066 77 M CA 1.518 56.817 55.300 -0.001 0.000 1.107 77 M CB -0.627 31.970 32.600 -0.005 0.000 1.356 77 M HN 0.131 nan 8.290 nan 0.000 0.406 78 L N -0.652 120.579 121.223 0.014 0.000 2.685 78 L HA 0.110 4.451 4.340 0.002 0.000 0.233 78 L C 1.824 178.705 176.870 0.019 0.000 1.173 78 L CA -0.133 54.718 54.840 0.018 0.000 0.961 78 L CB -0.264 41.810 42.059 0.025 0.000 1.217 78 L HN 0.241 nan 8.230 nan 0.000 0.478 79 I N -0.320 120.259 120.570 0.016 0.000 2.480 79 I HA -0.158 4.013 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 0.822 62.131 61.300 0.015 0.000 1.444 79 I CB 0.118 38.125 38.000 0.013 0.000 1.098 79 I HN 0.318 nan 8.210 nan 0.000 0.428 80 E N 0.422 120.627 120.200 0.009 0.000 2.204 80 E HA -0.209 4.142 4.350 0.002 0.000 0.195 80 E C 2.263 178.869 176.600 0.009 0.000 0.990 80 E CA 1.116 57.521 56.400 0.007 0.000 0.821 80 E CB -0.139 29.563 29.700 0.003 0.000 0.750 80 E HN 0.357 nan 8.360 nan 0.000 0.477 81 V N 1.158 121.080 119.914 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 2.033 64.342 62.300 0.015 0.000 1.049 81 V CB -0.211 31.625 31.823 0.021 0.000 0.662 81 V HN 0.280 nan 8.190 nan 0.000 0.455 82 A N -0.349 122.482 122.820 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 1.893 53.940 52.037 0.017 0.000 0.620 82 A CB -0.627 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 -0.117 120.289 120.400 0.011 0.000 2.097 83 K HA -0.163 4.158 4.320 0.002 0.000 0.206 83 K C 2.120 178.724 176.600 0.007 0.000 1.049 83 K CA 2.021 58.312 56.287 0.008 0.000 0.933 83 K CB -0.327 32.177 32.500 0.006 0.000 0.717 83 K HN 0.641 nan 8.250 nan 0.000 0.442 84 T N -1.417 113.141 114.554 0.007 0.000 2.821 84 T HA -0.167 4.184 4.350 0.002 0.000 0.267 84 T C 1.929 176.633 174.700 0.007 0.000 1.046 84 T CA 1.173 63.277 62.100 0.006 0.000 1.139 84 T CB -0.215 68.656 68.868 0.005 0.000 0.871 84 T HN 0.172 nan 8.240 nan 0.000 0.454 85 Q N 1.311 121.117 119.800 0.010 0.000 2.311 85 Q HA 0.084 4.425 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 1.122 56.931 55.803 0.011 0.000 0.885 85 Q CB -0.336 28.412 28.738 0.015 0.000 0.963 85 Q HN 0.728 nan 8.270 nan 0.000 0.471 86 E N -0.089 120.116 120.200 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 0.559 56.963 56.400 0.007 0.000 0.821 86 E CB 0.130 29.833 29.700 0.006 0.000 0.750 86 E HN 0.164 nan 8.360 nan 0.000 0.477 87 K N 1.628 122.031 120.400 0.004 0.000 2.382 87 K HA -0.000 4.321 4.320 0.002 0.000 0.275 87 K C 0.059 176.661 176.600 0.003 0.000 1.009 87 K CA 0.042 56.331 56.287 0.003 0.000 0.970 87 K CB 0.848 33.349 32.500 0.002 0.000 0.934 87 K HN 0.049 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 -0.182 4.169 4.350 0.002 0.000 0.161 88 E C -0.369 176.233 176.600 0.003 0.000 1.664 88 E CA 0.331 56.732 56.400 0.002 0.000 0.661 88 E CB -1.390 28.311 29.700 0.003 0.000 1.098 88 E HN 0.430 nan 8.360 nan 0.000 0.364 89 V N 1.123 121.038 119.914 0.003 0.000 3.432 89 V HA 0.868 4.989 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 0.672 62.974 62.300 0.003 0.000 1.153 89 V CB 1.364 33.188 31.823 0.002 0.000 1.072 89 V HN 1.163 nan 8.190 nan 0.000 0.485 90 G N 1.772 110.575 108.800 0.004 0.000 2.313 90 G HA2 0.413 4.374 3.960 0.002 0.000 0.296 90 G HA3 0.413 4.374 3.960 0.002 0.000 0.296 90 G C -0.567 174.336 174.900 0.005 0.000 1.356 90 G CA 0.218 45.321 45.100 0.004 0.000 0.833 90 G HN 1.047 nan 8.290 nan 0.000 0.552 91 D N -1.617 118.786 120.400 0.005 0.000 2.455 91 D HA 0.133 4.774 4.640 0.002 0.000 0.228 91 D C 2.008 178.313 176.300 0.008 0.000 1.070 91 D CA 1.242 55.246 54.000 0.006 0.000 0.881 91 D CB -0.357 40.445 40.800 0.005 0.000 1.087 91 D HN 0.836 nan 8.370 nan 0.000 0.498 92 G N 0.499 109.303 108.800 0.008 0.000 2.679 92 G HA2 -0.192 3.769 3.960 0.002 0.000 0.212 92 G HA3 -0.192 3.769 3.960 0.002 0.000 0.212 92 G C 1.494 176.402 174.900 0.012 0.000 1.137 92 G CA 1.305 46.411 45.100 0.009 0.000 0.787 92 G HN 0.438 nan 8.290 nan 0.000 0.534 93 T N 1.146 115.708 114.554 0.013 0.000 2.701 93 T HA -0.197 4.154 4.350 0.002 0.000 0.263 93 T C 2.689 177.400 174.700 0.019 0.000 1.040 93 T CA 2.724 64.834 62.100 0.016 0.000 1.147 93 T CB -0.733 68.143 68.868 0.014 0.000 0.865 93 T HN 0.349 nan 8.240 nan 0.000 0.426 94 T N -0.059 114.505 114.554 0.016 0.000 2.962 94 T HA -0.079 4.272 4.350 0.002 0.000 0.270 94 T C 2.217 176.929 174.700 0.019 0.000 1.088 94 T CA 1.816 63.927 62.100 0.018 0.000 1.127 94 T CB -1.203 67.674 68.868 0.015 0.000 0.883 94 T HN 0.649 nan 8.240 nan 0.000 0.493 95 T N 0.227 114.791 114.554 0.016 0.000 2.904 95 T HA 0.229 4.580 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 0.782 62.891 62.100 0.014 0.000 1.137 95 T CB -0.605 68.269 68.868 0.010 0.000 0.879 95 T HN 0.463 nan 8.240 nan 0.000 0.467 96 A N 0.679 123.513 122.820 0.024 0.000 2.067 96 A HA 0.310 4.631 4.320 0.002 0.000 0.217 96 A C 2.435 180.047 177.584 0.046 0.000 1.156 96 A CA 0.853 52.911 52.037 0.034 0.000 0.683 96 A CB -0.552 18.469 19.000 0.034 0.000 0.808 96 A HN 0.437 nan 8.150 nan 0.000 0.455 97 V N -0.415 119.523 119.914 0.039 0.000 2.667 97 V HA -0.156 3.965 4.120 0.002 0.000 0.252 97 V C 2.430 178.552 176.094 0.047 0.000 1.065 97 V CA 1.649 63.977 62.300 0.046 0.000 1.083 97 V CB -0.410 31.434 31.823 0.035 0.000 0.692 97 V HN 0.369 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 -0.158 3.963 4.120 0.002 0.000 0.245 98 V C 2.433 178.544 176.094 0.027 0.000 1.044 98 V CA 1.820 64.137 62.300 0.027 0.000 1.036 98 V CB -0.016 31.816 31.823 0.016 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 -0.207 3.914 4.120 0.002 0.000 0.248 99 V C 2.521 178.650 176.094 0.059 0.000 1.055 99 V CA 2.276 64.587 62.300 0.018 0.000 1.049 99 V CB -0.282 31.553 31.823 0.020 0.000 0.662 99 V HN 0.496 nan 8.190 nan 0.000 0.455 100 A N -0.074 122.819 122.820 0.120 0.000 1.897 100 A HA 0.066 4.387 4.320 0.002 0.000 0.215 100 A C 2.274 179.965 177.584 0.178 0.000 1.181 100 A CA 1.468 53.632 52.037 0.212 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 -1.005 107.858 108.800 0.106 0.000 2.776 101 G HA2 0.036 3.997 3.960 0.002 0.000 0.209 101 G HA3 0.036 3.997 3.960 0.002 0.000 0.209 101 G C 1.259 176.197 174.900 0.063 0.000 1.145 101 G CA 1.157 46.307 45.100 0.082 0.000 0.791 101 G HN 0.527 nan 8.290 nan 0.000 0.530 102 E N -0.046 120.181 120.200 0.045 0.000 2.094 102 E HA 0.101 4.452 4.350 0.002 0.000 0.193 102 E C 2.221 178.817 176.600 -0.006 0.000 0.950 102 E CA -0.280 56.123 56.400 0.006 0.000 0.842 102 E CB -0.605 29.078 29.700 -0.028 0.000 0.816 102 E HN 0.058 nan 8.360 nan 0.000 0.465 103 L N 2.409 123.594 121.223 -0.064 0.000 2.127 103 L HA -0.114 4.227 4.340 0.002 0.000 0.211 103 L C 2.159 179.081 176.870 0.087 0.000 1.089 103 L CA 1.712 56.489 54.840 -0.104 0.000 0.757 103 L CB -1.083 40.683 42.059 -0.487 0.000 0.899 103 L HN 0.486 nan 8.230 nan 0.000 0.434 104 L N -1.114 120.226 121.223 0.195 0.000 2.357 104 L HA -0.234 4.107 4.340 0.002 0.000 0.220 104 L C 2.610 179.554 176.870 0.124 0.000 1.123 104 L CA 1.482 56.451 54.840 0.214 0.000 0.782 104 L CB -0.945 41.218 42.059 0.173 0.000 0.910 104 L HN 0.336 nan 8.230 nan 0.000 0.442 105 R N 1.932 122.479 120.500 0.079 0.000 2.055 105 R HA -0.200 4.141 4.340 0.002 0.000 0.228 105 R C 2.109 178.438 176.300 0.048 0.000 1.143 105 R CA 2.000 58.129 56.100 0.049 0.000 0.945 105 R CB -0.422 29.893 30.300 0.025 0.000 0.841 105 R HN 0.312 nan 8.270 nan 0.000 0.429 106 K N 0.556 120.979 120.400 0.038 0.000 2.362 106 K HA 0.060 4.381 4.320 0.002 0.000 0.200 106 K C 1.563 178.207 176.600 0.073 0.000 1.046 106 K CA 1.241 57.550 56.287 0.036 0.000 0.952 106 K CB -0.167 32.337 32.500 0.007 0.000 0.753 106 K HN 0.334 nan 8.250 nan 0.000 0.466 107 A N 0.774 123.664 122.820 0.117 0.000 1.984 107 A HA -0.042 4.279 4.320 0.002 0.000 0.214 107 A C 1.909 179.561 177.584 0.114 0.000 1.173 107 A CA 0.898 53.033 52.037 0.163 0.000 0.673 107 A CB -0.433 18.743 19.000 0.294 0.000 0.830 107 A HN 0.519 nan 8.150 nan 0.000 0.453 108 E N 0.386 120.639 120.200 0.090 0.000 2.107 108 E HA -0.223 4.128 4.350 0.002 0.000 0.191 108 E C 1.644 178.275 176.600 0.051 0.000 0.982 108 E CA 1.622 58.060 56.400 0.063 0.000 0.809 108 E CB -0.291 29.441 29.700 0.053 0.000 0.756 108 E HN 0.465 nan 8.360 nan 0.000 0.459 109 E N 1.541 121.770 120.200 0.049 0.000 2.004 109 E HA -0.002 4.349 4.350 0.002 0.000 0.192 109 E C 1.836 178.463 176.600 0.044 0.000 0.987 109 E CA 0.993 57.416 56.400 0.038 0.000 0.822 109 E CB -0.386 29.332 29.700 0.031 0.000 0.779 109 E HN 0.318 nan 8.360 nan 0.000 0.458 110 L N -1.444 119.810 121.223 0.052 0.000 6.136 110 L HA -0.316 4.025 4.340 0.002 0.000 0.053 110 L C 0.239 177.137 176.870 0.046 0.000 2.071 110 L CA 1.325 56.201 54.840 0.059 0.000 1.739 110 L CB -1.146 40.961 42.059 0.080 0.000 2.668 110 L HN 0.438 nan 8.230 nan 0.000 0.983 111 L N 2.654 123.906 121.223 0.050 0.000 2.449 111 L HA 0.113 4.454 4.340 0.002 0.000 0.266 111 L C 0.015 176.903 176.870 0.031 0.000 1.321 111 L CA 0.619 55.483 54.840 0.039 0.000 1.194 111 L CB -1.588 40.498 42.059 0.046 0.000 1.384 111 L HN 0.436 nan 8.230 nan 0.000 0.438 112 D N 4.219 124.634 120.400 0.025 0.000 2.356 112 D HA 0.071 4.712 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 0.880 54.892 54.000 0.019 0.000 0.970 112 D CB 0.080 40.890 40.800 0.016 0.000 1.092 112 D HN 0.647 nan 8.370 nan 0.000 0.516 113 Q N 1.665 121.471 119.800 0.010 0.000 2.364 113 Q HA -0.172 4.169 4.340 0.002 0.000 0.272 113 Q C -1.534 174.462 176.000 -0.007 0.000 0.814 113 Q CA -0.051 55.752 55.803 0.001 0.000 1.152 113 Q CB -1.516 27.221 28.738 -0.001 0.000 1.104 113 Q HN 0.579 nan 8.270 nan 0.000 0.732 114 N N -0.807 117.893 118.700 -0.001 0.000 2.354 114 N HA 0.433 5.174 4.740 0.002 0.000 0.287 114 N C 0.714 176.215 175.510 -0.014 0.000 1.016 114 N CA 0.106 53.149 53.050 -0.012 0.000 0.871 114 N CB 1.977 40.472 38.487 0.014 0.000 1.299 114 N HN 0.135 nan 8.380 nan 0.000 0.482 115 V N 0.332 120.203 119.914 -0.072 0.000 3.217 115 V HA 0.107 4.228 4.120 0.002 0.000 0.264 115 V C 0.215 176.330 176.094 0.034 0.000 1.135 115 V CA 0.963 63.223 62.300 -0.066 0.000 1.142 115 V CB -1.111 30.620 31.823 -0.153 0.000 0.754 115 V HN 0.651 nan 8.190 nan 0.000 0.484 116 H N 2.826 121.902 119.070 0.010 0.000 2.818 116 H HA 0.330 4.887 4.556 0.002 0.000 0.269 116 H C -1.618 173.717 175.328 0.011 0.000 1.277 116 H CA -1.765 54.288 56.048 0.009 0.000 1.290 116 H CB 1.386 31.154 29.762 0.010 0.000 1.479 116 H HN 0.315 nan 8.280 nan 0.000 0.507 117 P HA -0.094 nan 4.420 nan 0.000 0.240 117 P C 1.470 178.777 177.300 0.012 0.000 1.190 117 P CA 0.565 63.696 63.100 0.051 0.000 0.781 117 P CB 0.237 31.948 31.700 0.020 0.000 0.931 118 T N -1.827 112.721 114.554 -0.009 0.000 2.848 118 T HA -0.155 4.196 4.350 0.002 0.000 0.269 118 T C 1.840 176.518 174.700 -0.038 0.000 1.081 118 T CA 0.956 63.015 62.100 -0.070 0.000 1.125 118 T CB -1.115 67.639 68.868 -0.191 0.000 0.848 118 T HN 0.089 nan 8.240 nan 0.000 0.503 119 I N -0.036 120.539 120.570 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 0.058 0.000 1.109 119 I CA 0.398 61.719 61.300 0.035 0.000 1.425 119 I CB -0.239 37.798 38.000 0.062 0.000 1.094 119 I HN 0.103 nan 8.210 nan 0.000 0.425 120 V N 0.361 120.317 119.914 0.071 0.000 2.490 120 V HA -0.220 3.901 4.120 0.002 0.000 0.250 120 V C 2.388 178.535 176.094 0.088 0.000 1.061 120 V CA 1.829 64.208 62.300 0.131 0.000 1.064 120 V CB 0.151 32.049 31.823 0.125 0.000 0.670 120 V HN 0.364 nan 8.190 nan 0.000 0.461 121 V N -0.401 119.493 119.914 -0.033 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 -0.077 0.000 1.035 121 V CB -0.519 31.249 31.823 -0.092 0.000 0.658 121 V HN 0.571 nan 8.190 nan 0.000 0.452 122 K N -0.232 120.175 120.400 0.012 0.000 2.209 122 K HA -0.100 4.221 4.320 0.002 0.000 0.204 122 K C 2.016 178.634 176.600 0.030 0.000 1.048 122 K CA 1.312 57.608 56.287 0.015 0.000 0.940 122 K CB -0.550 31.961 32.500 0.018 0.000 0.729 122 K HN 0.660 nan 8.250 nan 0.000 0.451 123 G N -0.113 108.733 108.800 0.077 0.000 2.404 123 G HA2 -0.207 3.754 3.960 0.002 0.000 0.213 123 G HA3 -0.207 3.754 3.960 0.002 0.000 0.213 123 G C 1.259 176.143 174.900 -0.028 0.000 1.189 123 G CA 0.406 45.538 45.100 0.054 0.000 0.796 123 G HN 0.262 nan 8.290 nan 0.000 0.532 124 Y N 0.259 120.408 120.300 -0.252 0.000 2.181 124 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 124 Y C 3.262 179.015 175.900 -0.245 0.000 1.146 124 Y CA 1.210 59.080 58.100 -0.383 0.000 1.164 124 Y CB 0.014 38.250 38.460 -0.374 0.000 0.982 124 Y HN 0.110 nan 8.280 nan 0.000 0.515 125 Q N 0.116 119.920 119.800 0.007 0.000 2.124 125 Q HA -0.163 4.178 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 1.280 57.064 55.803 -0.032 0.000 0.850 125 Q CB -0.293 28.430 28.738 -0.026 0.000 0.901 125 Q HN 0.533 nan 8.270 nan 0.000 0.429 126 A N 0.469 123.241 122.820 -0.079 0.000 1.930 126 A HA -0.069 4.252 4.320 0.002 0.000 0.217 126 A C 2.238 179.729 177.584 -0.154 0.000 1.175 126 A CA 1.651 53.613 52.037 -0.125 0.000 0.627 126 A CB -0.535 18.387 19.000 -0.129 0.000 0.815 126 A HN 0.390 nan 8.150 nan 0.000 0.443 127 A N -0.329 122.398 122.820 -0.155 0.000 1.969 127 A HA 0.237 4.558 4.320 0.002 0.000 0.218 127 A C 2.389 179.910 177.584 -0.104 0.000 1.169 127 A CA 1.777 53.725 52.037 -0.148 0.000 0.635 127 A CB -0.714 18.147 19.000 -0.232 0.000 0.810 127 A HN 0.946 nan 8.150 nan 0.000 0.445 128 A N -0.725 122.039 122.820 -0.093 0.000 1.930 128 A HA -0.113 4.208 4.320 0.002 0.000 0.215 128 A C 2.060 179.610 177.584 -0.056 0.000 1.176 128 A CA 1.323 53.325 52.037 -0.059 0.000 0.632 128 A CB -0.424 18.549 19.000 -0.045 0.000 0.819 128 A HN 0.612 nan 8.150 nan 0.000 0.445 129 Q N -0.488 119.268 119.800 -0.073 0.000 2.224 129 Q HA -0.096 4.245 4.340 0.002 0.000 0.203 129 Q C 1.587 177.541 176.000 -0.078 0.000 0.970 129 Q CA 0.962 56.721 55.803 -0.072 0.000 0.865 129 Q CB -0.046 28.640 28.738 -0.087 0.000 0.922 129 Q HN 0.363 nan 8.270 nan 0.000 0.445 130 K N 0.331 120.674 120.400 -0.095 0.000 2.228 130 K HA 0.033 4.354 4.320 0.002 0.000 0.202 130 K C 1.893 178.467 176.600 -0.045 0.000 1.051 130 K CA 0.877 57.114 56.287 -0.084 0.000 0.960 130 K CB -0.154 32.285 32.500 -0.101 0.000 0.743 130 K HN 0.136 nan 8.250 nan 0.000 0.458 131 A N 2.211 125.007 122.820 -0.039 0.000 1.902 131 A HA -0.230 4.091 4.320 0.002 0.000 0.217 131 A C 2.193 179.768 177.584 -0.015 0.000 1.181 131 A CA 1.732 53.757 52.037 -0.020 0.000 0.623 131 A CB -0.488 18.502 19.000 -0.017 0.000 0.818 131 A HN 0.526 nan 8.150 nan 0.000 0.443 132 Q N -1.121 118.667 119.800 -0.021 0.000 2.224 132 Q HA -0.145 4.196 4.340 0.002 0.000 0.203 132 Q C 1.818 177.810 176.000 -0.013 0.000 0.970 132 Q CA 1.336 57.130 55.803 -0.016 0.000 0.865 132 Q CB -0.288 28.439 28.738 -0.019 0.000 0.922 132 Q HN 0.658 nan 8.270 nan 0.000 0.445 133 E N 1.917 122.106 120.200 -0.018 0.000 2.046 133 E HA -0.137 4.214 4.350 0.002 0.000 0.190 133 E C 2.100 178.699 176.600 -0.002 0.000 0.982 133 E CA 1.218 57.610 56.400 -0.013 0.000 0.800 133 E CB -0.011 29.677 29.700 -0.021 0.000 0.756 133 E HN 0.587 nan 8.360 nan 0.000 0.449 134 L N 0.284 121.506 121.223 -0.001 0.000 2.465 134 L HA 0.014 4.355 4.340 0.002 0.000 0.224 134 L C 2.354 179.230 176.870 0.010 0.000 1.145 134 L CA 0.844 55.690 54.840 0.010 0.000 0.834 134 L CB -1.394 40.674 42.059 0.014 0.000 0.944 134 L HN 0.112 nan 8.230 nan 0.000 0.451 135 L N 0.957 122.183 121.223 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 55.992 54.840 0.005 0.000 0.747 135 L CB -0.020 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 1.420 121.823 120.400 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 0.180 56.471 56.287 0.007 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 1.684 116.245 114.554 0.011 0.000 2.591 137 T HA -0.076 4.275 4.350 0.002 0.000 0.245 137 T C 1.030 175.742 174.700 0.020 0.000 1.031 137 T CA -0.039 62.070 62.100 0.015 0.000 1.187 137 T CB 0.050 68.925 68.868 0.012 0.000 1.014 137 T HN 0.399 nan 8.240 nan 0.000 0.488 138 I N 1.101 121.689 120.570 0.030 0.000 4.323 138 I HA 0.202 4.373 4.170 0.002 0.000 0.328 138 I C 2.368 178.522 176.117 0.062 0.000 1.310 138 I CA 0.180 61.506 61.300 0.045 0.000 1.186 138 I CB -1.439 36.596 38.000 0.058 0.000 1.130 138 I HN 0.757 nan 8.210 nan 0.000 0.411 139 A N 0.321 123.174 122.820 0.055 0.000 1.877 139 A HA -0.225 4.096 4.320 0.002 0.000 0.216 139 A C 2.236 179.846 177.584 0.043 0.000 1.186 139 A CA 2.103 54.177 52.037 0.063 0.000 0.620 139 A CB -0.780 18.247 19.000 0.044 0.000 0.822 139 A HN 0.586 nan 8.150 nan 0.000 0.443 140 C N -2.434 116.880 119.300 0.024 0.000 5.885 140 C HA -0.375 4.086 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 2.832 61.856 59.018 0.010 0.000 2.195 140 C CB -2.013 25.724 27.740 -0.005 0.000 3.234 140 C HN 0.929 nan 8.230 nan 0.000 0.262 141 E N 1.351 121.562 120.200 0.017 0.000 2.005 141 E HA -0.148 4.203 4.350 0.002 0.000 0.198 141 E C 1.709 178.317 176.600 0.014 0.000 1.010 141 E CA 3.326 59.736 56.400 0.017 0.000 0.825 141 E CB -0.831 28.884 29.700 0.026 0.000 0.769 141 E HN 0.692 nan 8.360 nan 0.000 0.456 142 V N -0.021 119.903 119.914 0.017 0.000 2.535 142 V HA 0.128 4.249 4.120 0.002 0.000 0.246 142 V C 1.872 177.973 176.094 0.011 0.000 1.045 142 V CA 1.142 63.450 62.300 0.013 0.000 1.058 142 V CB -1.241 30.590 31.823 0.014 0.000 0.689 142 V HN 0.707 nan 8.190 nan 0.000 0.461 143 G N 0.499 109.307 108.800 0.014 0.000 2.601 143 G HA2 -0.269 3.692 3.960 0.002 0.000 0.306 143 G HA3 -0.269 3.692 3.960 0.002 0.000 0.306 143 G C 0.895 175.801 174.900 0.010 0.000 1.172 143 G CA 0.767 45.874 45.100 0.011 0.000 0.966 143 G HN 1.255 nan 8.290 nan 0.000 0.542 144 A N -0.466 122.359 122.820 0.008 0.000 2.263 144 A HA 0.540 4.861 4.320 0.002 0.000 0.200 144 A C 1.126 178.713 177.584 0.005 0.000 1.428 144 A CA 1.233 53.273 52.037 0.006 0.000 1.050 144 A CB 0.045 19.049 19.000 0.005 0.000 1.226 144 A HN 1.438 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 0.476 4.817 4.340 0.002 0.000 0.270 145 Q C -1.087 174.916 176.000 0.004 0.000 1.104 145 Q CA 0.216 56.021 55.803 0.004 0.000 0.909 145 Q CB 0.396 29.136 28.738 0.003 0.000 1.214 145 Q HN 0.216 nan 8.270 nan 0.000 0.400 146 D N 1.767 122.169 120.400 0.003 0.000 2.926 146 D HA 0.057 4.698 4.640 0.002 0.000 0.272 146 D C -1.224 175.076 176.300 0.001 0.000 1.172 146 D CA -0.682 53.320 54.000 0.002 0.000 0.731 146 D CB 1.173 41.975 40.800 0.003 0.000 1.282 146 D HN 0.450 nan 8.370 nan 0.000 0.430 147 K N 1.314 121.714 120.400 0.000 0.000 2.436 147 K HA 0.081 4.402 4.320 0.002 0.000 0.275 147 K C 0.909 177.509 176.600 -0.000 0.000 0.999 147 K CA -0.136 56.151 56.287 -0.000 0.000 0.980 147 K CB 0.900 33.399 32.500 -0.001 0.000 0.919 147 K HN 0.556 nan 8.250 nan 0.000 0.484 148 E N 1.977 122.177 120.200 -0.000 0.000 2.204 148 E HA -0.159 4.192 4.350 0.002 0.000 0.194 148 E C 1.599 178.198 176.600 -0.001 0.000 0.989 148 E CA 0.663 57.062 56.400 -0.000 0.000 0.824 148 E CB 0.120 29.820 29.700 -0.000 0.000 0.756 148 E HN 0.638 nan 8.360 nan 0.000 0.477 149 I N 0.169 120.737 120.570 -0.002 0.000 2.423 149 I HA -0.240 3.931 4.170 0.002 0.000 0.254 149 I C 2.268 178.383 176.117 -0.003 0.000 1.151 149 I CA 0.823 62.121 61.300 -0.003 0.000 1.421 149 I CB -1.346 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 2.574 123.795 121.223 -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 3.077 57.915 54.840 -0.002 0.000 0.745 150 L CB -1.433 40.626 42.059 -0.001 0.000 0.892 150 L HN 0.524 nan 8.230 nan 0.000 0.431 151 T N -3.041 111.512 114.554 -0.001 0.000 2.881 151 T HA -0.204 4.147 4.350 0.002 0.000 0.270 151 T C 1.837 176.536 174.700 -0.001 0.000 1.068 151 T CA 1.337 63.437 62.100 -0.000 0.000 1.131 151 T CB -0.257 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 0.906 121.305 120.400 -0.002 0.000 2.062 152 K HA 0.119 4.440 4.320 0.002 0.000 0.205 152 K C 2.325 178.922 176.600 -0.004 0.000 1.051 152 K CA 1.408 57.693 56.287 -0.003 0.000 0.941 152 K CB -0.467 32.030 32.500 -0.004 0.000 0.719 152 K HN 0.542 nan 8.250 nan 0.000 0.440 153 I N -0.314 120.253 120.570 -0.005 0.000 2.394 153 I HA -0.131 4.040 4.170 0.002 0.000 0.251 153 I C 2.168 178.282 176.117 -0.005 0.000 1.136 153 I CA 1.379 62.675 61.300 -0.006 0.000 1.425 153 I CB -0.406 37.590 38.000 -0.007 0.000 1.079 153 I HN -0.009 nan 8.210 nan 0.000 0.425 154 A N 0.920 123.738 122.820 -0.003 0.000 1.883 154 A HA -0.204 4.117 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 2.329 54.365 52.037 -0.002 0.000 0.624 154 A CB -0.859 18.141 19.000 -0.000 0.000 0.822 154 A HN 0.562 nan 8.150 nan 0.000 0.444 155 M N 0.680 120.279 119.600 -0.002 0.000 2.296 155 M HA -0.100 4.381 4.480 0.002 0.000 0.265 155 M C 2.207 178.505 176.300 -0.003 0.000 1.064 155 M CA 2.233 57.532 55.300 -0.002 0.000 1.109 155 M CB -1.261 31.338 32.600 -0.002 0.000 1.396 155 M HN 0.682 nan 8.290 nan 0.000 0.430 156 T N -3.091 111.460 114.554 -0.004 0.000 3.055 156 T HA 0.021 4.372 4.350 0.002 0.000 0.265 156 T C 1.870 176.567 174.700 -0.005 0.000 1.111 156 T CA 1.366 63.463 62.100 -0.005 0.000 1.118 156 T CB -0.247 68.617 68.868 -0.007 0.000 0.909 156 T HN 0.269 nan 8.240 nan 0.000 0.501 157 S N 1.633 117.330 115.700 -0.005 0.000 2.387 157 S HA 0.120 4.591 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 1.157 59.355 58.200 -0.004 0.000 0.972 157 S CB -0.397 62.800 63.200 -0.004 0.000 0.814 157 S HN 0.801 nan 8.310 nan 0.000 0.477 158 I N -0.787 119.782 120.570 -0.001 0.000 2.339 158 I HA -0.031 4.140 4.170 0.002 0.000 0.245 158 I C 1.590 177.706 176.117 -0.001 0.000 1.096 158 I CA 1.105 62.405 61.300 -0.000 0.000 1.408 158 I CB -1.320 36.680 38.000 0.001 0.000 1.092 158 I HN 0.142 nan 8.210 nan 0.000 0.423 159 T N 1.012 115.565 114.554 -0.002 0.000 13.199 159 T HA -0.332 4.019 4.350 0.002 0.000 0.419 159 T C 1.079 175.778 174.700 -0.001 0.000 1.441 159 T CA 2.265 64.364 62.100 -0.002 0.000 2.362 159 T CB -1.883 66.983 68.868 -0.003 0.000 2.811 159 T HN 0.884 nan 8.240 nan 0.000 0.634 160 G N -0.046 108.753 108.800 -0.000 0.000 5.364 160 G HA2 0.509 4.470 3.960 0.002 0.000 0.220 160 G HA3 0.509 4.470 3.960 0.002 0.000 0.220 160 G C 0.272 175.173 174.900 0.002 0.000 0.838 160 G CA 0.970 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 -0.693 119.708 120.400 0.002 0.000 9.558 161 K HA -0.270 4.051 4.320 0.002 0.000 0.506 161 K C 1.916 178.518 176.600 0.003 0.000 0.377 161 K CA 2.348 58.637 56.287 0.003 0.000 1.944 161 K CB -1.498 31.005 32.500 0.004 0.000 0.745 161 K HN 0.705 nan 8.250 nan 0.000 1.070 162 G N 0.061 108.863 108.800 0.004 0.000 3.194 162 G HA2 0.249 4.210 3.960 0.002 0.000 0.208 162 G HA3 0.249 4.210 3.960 0.002 0.000 0.208 162 G C 0.177 175.079 174.900 0.003 0.000 1.240 162 G CA 0.494 45.597 45.100 0.005 0.000 1.044 162 G HN 0.652 nan 8.290 nan 0.000 0.495 163 A N 0.420 123.241 122.820 0.001 0.000 2.488 163 A HA 0.444 4.765 4.320 0.002 0.000 0.249 163 A C 1.448 179.031 177.584 -0.000 0.000 1.083 163 A CA 0.369 52.406 52.037 -0.000 0.000 0.768 163 A CB 0.475 19.473 19.000 -0.002 0.000 1.017 163 A HN 0.544 nan 8.150 nan 0.000 0.496 164 E N 2.676 122.876 120.200 -0.001 0.000 2.051 164 E HA -0.171 4.180 4.350 0.002 0.000 0.192 164 E C 0.841 177.439 176.600 -0.003 0.000 0.991 164 E CA 1.721 58.120 56.400 -0.001 0.000 0.799 164 E CB -0.056 29.644 29.700 -0.001 0.000 0.748 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 K N 0.726 121.123 120.400 -0.005 0.000 2.244 165 K HA 0.403 4.724 4.320 0.002 0.000 0.263 165 K C -0.330 176.266 176.600 -0.007 0.000 1.103 165 K CA -0.032 56.251 56.287 -0.007 0.000 0.966 165 K CB 0.547 33.042 32.500 -0.008 0.000 1.429 165 K HN 0.242 nan 8.250 nan 0.000 0.434 166 A N 4.456 127.271 122.820 -0.007 0.000 2.088 166 A HA -0.073 4.248 4.320 0.002 0.000 0.218 166 A C 0.604 178.182 177.584 -0.011 0.000 1.420 166 A CA 0.941 52.973 52.037 -0.008 0.000 1.371 166 A CB -0.451 18.545 19.000 -0.008 0.000 0.788 166 A HN 0.913 nan 8.150 nan 0.000 0.575 167 K N -1.229 119.165 120.400 -0.010 0.000 1.839 167 K HA 0.066 4.387 4.320 0.002 0.000 0.311 167 K C -0.079 176.514 176.600 -0.011 0.000 1.042 167 K CA 0.243 56.523 56.287 -0.012 0.000 0.518 167 K CB -0.105 32.386 32.500 -0.015 0.000 3.438 167 K HN 0.251 nan 8.250 nan 0.000 1.216 168 E N 2.135 122.327 120.200 -0.012 0.000 2.379 168 E HA 0.028 4.379 4.350 0.002 0.000 0.209 168 E C 0.671 177.264 176.600 -0.012 0.000 1.284 168 E CA 0.084 56.477 56.400 -0.012 0.000 1.333 168 E CB 0.429 30.122 29.700 -0.012 0.000 1.307 168 E HN 0.148 nan 8.360 nan 0.000 0.441 169 K N 1.511 121.905 120.400 -0.011 0.000 2.442 169 K HA -0.075 4.246 4.320 0.002 0.000 0.198 169 K C 1.728 178.321 176.600 -0.012 0.000 1.042 169 K CA 0.405 56.685 56.287 -0.012 0.000 0.958 169 K CB -0.486 32.007 32.500 -0.011 0.000 0.766 169 K HN 0.613 nan 8.250 nan 0.000 0.474 170 L N -0.301 120.915 121.223 -0.011 0.000 2.293 170 L HA -0.344 3.997 4.340 0.002 0.000 0.250 170 L C 1.880 178.744 176.870 -0.010 0.000 1.091 170 L CA 2.531 57.365 54.840 -0.010 0.000 0.838 170 L CB -1.442 40.612 42.059 -0.010 0.000 0.949 170 L HN 0.043 nan 8.230 nan 0.000 0.427 171 A N -0.779 122.034 122.820 -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 1.665 53.696 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 0.198 120.389 120.200 -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 1.152 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 2.371 178.481 176.117 -0.011 0.000 1.184 173 I CA 0.708 62.000 61.300 -0.013 0.000 1.451 173 I CB -0.790 37.203 38.000 -0.012 0.000 1.089 173 I HN 0.120 nan 8.210 nan 0.000 0.441 174 I N 0.484 121.048 120.570 -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 37.645 38.000 -0.008 0.000 1.082 174 I HN -0.018 nan 8.210 nan 0.000 0.420 175 V N 1.038 120.945 119.914 -0.011 0.000 2.332 175 V HA -0.264 3.857 4.120 0.002 0.000 0.248 175 V C 2.350 178.438 176.094 -0.011 0.000 1.055 175 V CA 1.657 63.950 62.300 -0.011 0.000 1.038 175 V CB -0.719 31.096 31.823 -0.014 0.000 0.651 175 V HN 0.314 nan 8.190 nan 0.000 0.450 176 E N 0.390 120.582 120.200 -0.012 0.000 2.204 176 E HA -0.099 4.252 4.350 0.002 0.000 0.195 176 E C 2.150 178.746 176.600 -0.007 0.000 0.990 176 E CA 1.313 57.706 56.400 -0.011 0.000 0.821 176 E CB -0.520 29.172 29.700 -0.013 0.000 0.750 176 E HN 0.619 nan 8.360 nan 0.000 0.477 177 A N 0.027 122.843 122.820 -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 0.658 52.692 52.037 -0.004 0.000 0.656 177 A CB -0.215 18.782 19.000 -0.005 0.000 0.821 177 A HN 0.144 nan 8.150 nan 0.000 0.449 178 V N -0.351 119.560 119.914 -0.004 0.000 2.626 178 V HA -0.166 3.955 4.120 0.002 0.000 0.252 178 V C 2.682 178.775 176.094 -0.001 0.000 1.067 178 V CA 2.165 64.463 62.300 -0.003 0.000 1.081 178 V CB -0.511 31.310 31.823 -0.004 0.000 0.686 178 V HN 0.610 nan 8.190 nan 0.000 0.468 179 S N -0.116 115.582 115.700 -0.002 0.000 2.362 179 S HA -0.040 4.431 4.470 0.002 0.000 0.221 179 S C 2.215 176.817 174.600 0.003 0.000 1.032 179 S CA 1.187 59.387 58.200 0.001 0.000 0.973 179 S CB -0.269 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 0.883 123.703 122.820 0.001 0.000 1.986 180 A HA -0.075 4.246 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 1.793 53.831 52.037 0.002 0.000 0.640 180 A CB -1.165 17.835 19.000 0.000 0.000 0.811 180 A HN 0.562 nan 8.150 nan 0.000 0.451 181 V N -0.796 119.119 119.914 0.001 0.000 2.759 181 V HA -0.121 4.000 4.120 0.002 0.000 0.256 181 V C 2.228 178.324 176.094 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 0.349 120.265 119.914 0.004 0.000 2.548 182 V HA -0.175 3.946 4.120 0.002 0.000 0.249 182 V C 2.229 178.326 176.094 0.006 0.000 1.055 182 V CA 2.635 64.939 62.300 0.006 0.000 1.065 182 V CB -0.210 31.618 31.823 0.008 0.000 0.681 182 V HN 0.809 nan 8.190 nan 0.000 0.462 183 D N 0.289 120.692 120.400 0.006 0.000 2.077 183 D HA -0.173 4.468 4.640 0.002 0.000 0.196 183 D C 1.179 177.481 176.300 0.003 0.000 0.986 183 D CA 1.450 55.454 54.000 0.006 0.000 0.829 183 D CB -0.277 40.527 40.800 0.006 0.000 0.983 183 D HN 0.557 nan 8.370 nan 0.000 0.453 184 D N -0.427 119.974 120.400 0.002 0.000 2.810 184 D HA -0.226 4.415 4.640 0.002 0.000 0.224 184 D C 0.192 176.493 176.300 0.001 0.000 1.222 184 D CA 0.697 54.698 54.000 0.001 0.000 0.698 184 D CB -0.885 39.916 40.800 0.001 0.000 0.961 184 D HN 0.385 nan 8.370 nan 0.000 0.403 185 E N 0.080 120.280 120.200 0.000 0.000 2.460 185 E HA 0.330 4.681 4.350 0.002 0.000 0.200 185 E C 1.826 178.425 176.600 -0.001 0.000 1.011 185 E CA 0.931 57.331 56.400 -0.000 0.000 0.912 185 E CB 0.042 29.742 29.700 -0.001 0.000 0.953 185 E HN 0.559 nan 8.360 nan 0.000 0.494 186 G N 0.936 109.736 108.800 -0.000 0.000 2.213 186 G HA2 -0.370 3.591 3.960 0.002 0.000 0.236 186 G HA3 -0.370 3.591 3.960 0.002 0.000 0.236 186 G C 0.968 175.868 174.900 -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 -2.013 118.387 120.400 -0.001 0.000 2.824 187 K HA 0.384 4.705 4.320 0.002 0.000 0.178 187 K C 1.687 178.286 176.600 -0.001 0.000 1.749 187 K CA 0.561 56.848 56.287 -0.001 0.000 1.342 187 K CB -0.212 32.287 32.500 -0.001 0.000 1.902 187 K HN 0.283 nan 8.250 nan 0.000 0.618 188 V N 4.284 124.198 119.914 -0.001 0.000 2.720 188 V HA -0.241 3.880 4.120 0.002 0.000 0.256 188 V C 2.101 178.195 176.094 0.000 0.000 1.082 188 V CA 2.324 64.624 62.300 -0.001 0.000 1.101 188 V CB -0.821 31.001 31.823 -0.001 0.000 0.693 188 V HN 0.523 nan 8.190 nan 0.000 0.479 189 D N 1.965 122.366 120.400 0.001 0.000 2.149 189 D HA -0.245 4.396 4.640 0.002 0.000 0.201 189 D C 1.859 178.159 176.300 0.000 0.000 0.972 189 D CA 1.457 55.458 54.000 0.001 0.000 0.835 189 D CB -0.274 40.527 40.800 0.001 0.000 0.966 189 D HN 0.624 nan 8.370 nan 0.000 0.476 190 K N 0.249 120.649 120.400 -0.000 0.000 2.432 190 K HA -0.029 4.292 4.320 0.002 0.000 0.196 190 K C 0.864 177.464 176.600 -0.001 0.000 1.038 190 K CA 0.672 56.959 56.287 -0.001 0.000 0.986 190 K CB 0.223 32.723 32.500 -0.001 0.000 0.782 190 K HN -0.116 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 1.965 178.265 176.300 0.000 0.000 0.964 191 D CA 0.869 54.869 54.000 -0.001 0.000 0.846 191 D CB -0.002 40.797 40.800 -0.001 0.000 0.962 191 D HN 0.319 nan 8.370 nan 0.000 0.490 192 L N -0.110 121.114 121.223 0.001 0.000 2.044 192 L HA 0.032 4.373 4.340 0.002 0.000 0.205 192 L C 2.297 179.168 176.870 0.002 0.000 1.075 192 L CA 1.173 56.014 54.840 0.003 0.000 0.747 192 L CB -1.417 40.645 42.059 0.005 0.000 0.903 192 L HN -0.014 nan 8.230 nan 0.000 0.435 193 I N -1.214 119.356 120.570 0.000 0.000 2.567 193 I HA -0.118 4.053 4.170 0.002 0.000 0.257 193 I C 1.546 177.662 176.117 -0.002 0.000 1.184 193 I CA 0.461 61.760 61.300 -0.002 0.000 1.451 193 I CB -0.894 37.104 38.000 -0.003 0.000 1.089 193 I HN 0.303 nan 8.210 nan 0.000 0.441 194 K N 2.533 122.932 120.400 -0.001 0.000 2.561 194 K HA -0.054 4.267 4.320 0.002 0.000 0.280 194 K C 0.356 176.956 176.600 0.001 0.000 0.975 194 K CA 0.695 56.981 56.287 -0.001 0.000 1.024 194 K CB 1.172 33.672 32.500 -0.000 0.000 0.883 194 K HN 0.371 nan 8.250 nan 0.000 0.496 195 I N -0.756 119.814 120.570 -0.001 0.000 1.736 195 I HA -0.217 3.954 4.170 0.002 0.000 0.272 195 I C -0.029 176.087 176.117 -0.002 0.000 2.085 195 I CA 0.523 61.823 61.300 0.001 0.000 2.053 195 I CB -1.556 36.448 38.000 0.007 0.000 2.324 195 I HN 0.779 nan 8.210 nan 0.000 0.548 196 E N 0.477 120.677 120.200 -0.001 0.000 2.437 196 E HA 0.704 5.055 4.350 0.002 0.000 0.253 196 E C -0.795 175.800 176.600 -0.008 0.000 0.905 196 E CA -0.379 56.019 56.400 -0.004 0.000 0.871 196 E CB 2.569 32.269 29.700 0.001 0.000 1.649 196 E HN 0.249 nan 8.360 nan 0.000 0.422 197 K N -0.016 120.379 120.400 -0.009 0.000 2.078 197 K HA 0.218 4.539 4.320 0.002 0.000 0.250 197 K C -0.771 175.824 176.600 -0.008 0.000 0.774 197 K CA 0.302 56.582 56.287 -0.011 0.000 0.630 197 K CB 0.228 32.720 32.500 -0.014 0.000 1.548 197 K HN 0.496 nan 8.250 nan 0.000 0.424 198 K N -0.402 119.993 120.400 -0.008 0.000 2.076 198 K HA -0.301 4.020 4.320 0.002 0.000 0.110 198 K C -0.448 176.153 176.600 0.002 0.000 1.313 198 K CA 1.764 58.050 56.287 -0.002 0.000 0.536 198 K CB -2.226 30.274 32.500 0.001 0.000 0.519 198 K HN 0.817 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 0.033 174.643 174.600 0.016 0.000 1.034 199 S CA 0.910 59.119 58.200 0.016 0.000 1.084 199 S CB -1.654 61.557 63.200 0.020 0.000 0.903 199 S HN 1.106 nan 8.310 nan 0.000 0.470 200 G N -0.683 108.125 108.800 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 -0.656 174.250 174.900 0.011 0.000 1.421 200 G CA -0.044 45.062 45.100 0.010 0.000 0.870 200 G HN 0.877 nan 8.290 nan 0.000 0.492 201 A N 0.871 123.697 122.820 0.011 0.000 2.450 201 A HA 0.710 5.031 4.320 0.002 0.000 0.255 201 A C 1.190 178.778 177.584 0.007 0.000 1.096 201 A CA 1.084 53.127 52.037 0.010 0.000 0.778 201 A CB -0.503 18.503 19.000 0.011 0.000 1.031 201 A HN 2.235 nan 8.150 nan 0.000 0.494 202 S N -0.056 115.649 115.700 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 59.433 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 1.076 121.648 120.570 0.003 0.000 3.850 203 I HA 0.666 4.837 4.170 0.002 0.000 0.272 203 I C -0.191 175.924 176.117 -0.003 0.000 1.109 203 I CA -0.110 61.190 61.300 0.001 0.000 1.282 203 I CB 1.007 39.009 38.000 0.004 0.000 1.337 203 I HN 0.852 nan 8.210 nan 0.000 0.438 204 D N -0.349 120.048 120.400 -0.004 0.000 4.144 204 D HA -0.129 4.512 4.640 0.002 0.000 0.235 204 D C -1.520 174.774 176.300 -0.011 0.000 1.572 204 D CA -0.210 53.786 54.000 -0.007 0.000 1.132 204 D CB -0.645 40.151 40.800 -0.007 0.000 0.751 204 D HN 0.469 nan 8.370 nan 0.000 0.910 205 D N 0.746 121.138 120.400 -0.013 0.000 2.317 205 D HA 0.527 5.168 4.640 0.002 0.000 0.234 205 D C -0.547 175.739 176.300 -0.022 0.000 1.112 205 D CA 0.380 54.370 54.000 -0.016 0.000 0.840 205 D CB 0.474 41.265 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 0.634 4.985 4.350 0.002 0.000 0.322 206 T C -0.702 173.975 174.700 -0.037 0.000 1.387 206 T CA -0.958 61.121 62.100 -0.036 0.000 1.041 206 T CB 2.993 71.837 68.868 -0.041 0.000 1.287 206 T HN 0.303 nan 8.240 nan 0.000 0.491 207 E N 0.655 120.827 120.200 -0.047 0.000 2.421 207 E HA 0.359 4.710 4.350 0.002 0.000 0.278 207 E C 0.066 176.634 176.600 -0.054 0.000 1.141 207 E CA -0.014 56.360 56.400 -0.044 0.000 0.880 207 E CB 1.849 31.529 29.700 -0.032 0.000 1.381 207 E HN 1.544 nan 8.360 nan 0.000 0.436 208 L N 1.197 122.393 121.223 -0.046 0.000 2.351 208 L HA -0.233 4.108 4.340 0.002 0.000 0.457 208 L C 0.622 177.460 176.870 -0.052 0.000 1.140 208 L CA 1.629 56.442 54.840 -0.046 0.000 3.307 208 L CB -1.206 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 1.200 121.722 120.570 -0.080 0.000 6.267 209 I HA -0.383 3.788 4.170 0.002 0.000 0.126 209 I C 1.611 177.696 176.117 -0.053 0.000 1.812 209 I CA 2.162 63.408 61.300 -0.089 0.000 2.110 209 I CB -1.181 36.786 38.000 -0.054 0.000 3.441 209 I HN 0.992 nan 8.210 nan 0.000 0.191 210 K N 1.612 121.977 120.400 -0.058 0.000 2.274 210 K HA -0.293 4.028 4.320 0.002 0.000 0.197 210 K C 1.363 177.940 176.600 -0.038 0.000 0.690 210 K CA 3.236 59.496 56.287 -0.044 0.000 1.049 210 K CB -1.703 30.770 32.500 -0.046 0.000 0.632 210 K HN 0.558 nan 8.250 nan 0.000 0.835 211 G N -1.358 107.419 108.800 -0.038 0.000 2.762 211 G HA2 0.313 4.274 3.960 0.002 0.000 0.209 211 G HA3 0.313 4.274 3.960 0.002 0.000 0.209 211 G C -0.461 174.426 174.900 -0.021 0.000 1.134 211 G CA 0.563 45.627 45.100 -0.060 0.000 0.781 211 G HN 0.715 nan 8.290 nan 0.000 0.528 212 V N 1.179 121.109 119.914 0.026 0.000 2.809 212 V HA 0.385 4.506 4.120 0.002 0.000 0.290 212 V C -0.181 175.981 176.094 0.113 0.000 1.305 212 V CA -0.818 61.517 62.300 0.058 0.000 0.939 212 V CB 1.560 33.417 31.823 0.056 0.000 1.081 212 V HN 0.090 nan 8.190 nan 0.000 0.439 213 L N 6.418 127.697 121.223 0.093 0.000 2.433 213 L HA 0.228 4.569 4.340 0.002 0.000 0.200 213 L C 1.760 178.687 176.870 0.096 0.000 1.059 213 L CA 2.203 57.117 54.840 0.123 0.000 0.835 213 L CB 0.210 42.318 42.059 0.082 0.000 1.076 213 L HN 0.678 nan 8.230 nan 0.000 0.481 214 V N 0.864 120.811 119.914 0.054 0.000 1.596 214 V HA -0.410 3.711 4.120 0.002 0.000 0.018 214 V C -0.054 176.057 176.094 0.028 0.000 0.590 214 V CA 2.392 64.706 62.300 0.023 0.000 1.578 214 V CB -1.368 30.447 31.823 -0.013 0.000 1.774 214 V HN 0.654 nan 8.190 nan 0.000 0.733 215 D N -2.175 118.266 120.400 0.068 0.000 2.547 215 D HA 0.668 5.309 4.640 0.002 0.000 0.231 215 D C -0.468 175.881 176.300 0.082 0.000 1.099 215 D CA -0.624 53.428 54.000 0.086 0.000 0.901 215 D CB 1.567 42.460 40.800 0.155 0.000 1.478 215 D HN 0.179 nan 8.370 nan 0.000 0.471 216 K N 1.796 122.239 120.400 0.072 0.000 2.604 216 K HA 0.597 4.918 4.320 0.002 0.000 0.247 216 K C -1.513 175.120 176.600 0.055 0.000 0.956 216 K CA -0.328 55.995 56.287 0.060 0.000 0.896 216 K CB 0.736 33.264 32.500 0.046 0.000 1.131 216 K HN 0.302 nan 8.250 nan 0.000 0.440 217 E N 2.519 122.750 120.200 0.050 0.000 2.565 217 E HA 0.031 4.382 4.350 0.002 0.000 0.289 217 E C -0.540 176.075 176.600 0.025 0.000 1.182 217 E CA -0.236 56.187 56.400 0.037 0.000 0.932 217 E CB 0.518 30.241 29.700 0.039 0.000 1.145 217 E HN 0.711 nan 8.360 nan 0.000 0.440 218 R N 0.438 120.947 120.500 0.015 0.000 2.323 218 R HA 0.254 4.595 4.340 0.002 0.000 0.198 218 R C 0.367 176.659 176.300 -0.013 0.000 0.988 218 R CA 0.221 56.323 56.100 0.003 0.000 1.041 218 R CB -0.305 29.998 30.300 0.005 0.000 0.926 218 R HN 0.179 nan 8.270 nan 0.000 0.476 219 V N 0.932 120.840 119.914 -0.009 0.000 3.532 219 V HA -0.267 3.854 4.120 0.002 0.000 0.505 219 V C 0.386 176.466 176.094 -0.024 0.000 0.682 219 V CA 0.726 63.011 62.300 -0.026 0.000 2.056 219 V CB -0.930 30.855 31.823 -0.065 0.000 2.484 219 V HN 0.660 nan 8.190 nan 0.000 0.509 220 S N 2.962 118.651 115.700 -0.018 0.000 2.536 220 S HA 0.299 4.770 4.470 0.002 0.000 0.290 220 S C 0.845 175.436 174.600 -0.014 0.000 1.302 220 S CA 0.255 58.448 58.200 -0.011 0.000 1.037 220 S CB 0.524 63.720 63.200 -0.007 0.000 0.804 220 S HN 2.294 nan 8.310 nan 0.000 0.506 221 A N 2.805 125.621 122.820 -0.006 0.000 2.444 221 A HA 0.444 4.765 4.320 0.002 0.000 0.273 221 A C 0.523 178.105 177.584 -0.004 0.000 1.136 221 A CA 0.110 52.144 52.037 -0.006 0.000 0.799 221 A CB 0.297 19.297 19.000 -0.001 0.000 1.081 221 A HN 0.932 nan 8.150 nan 0.000 0.509 222 Q N 1.986 121.781 119.800 -0.008 0.000 1.903 222 Q HA 0.167 4.508 4.340 0.002 0.000 0.149 222 Q C 0.044 176.037 176.000 -0.012 0.000 0.581 222 Q CA 1.496 57.295 55.803 -0.005 0.000 0.869 222 Q CB 0.083 28.817 28.738 -0.007 0.000 1.030 222 Q HN 1.127 nan 8.270 nan 0.000 0.269 223 M N -1.473 118.115 119.600 -0.021 0.000 5.749 223 M HA 0.396 4.877 4.480 0.002 0.000 0.676 223 M C -2.338 173.941 176.300 -0.036 0.000 2.451 223 M CA -0.595 54.691 55.300 -0.024 0.000 0.248 223 M CB 1.639 34.225 32.600 -0.023 0.000 1.464 223 M HN 0.001 nan 8.290 nan 0.000 0.720 224 P HA -0.111 nan 4.420 nan 0.000 0.223 224 P C 1.198 178.470 177.300 -0.048 0.000 1.151 224 P CA 1.265 64.332 63.100 -0.054 0.000 0.787 224 P CB 0.173 31.842 31.700 -0.051 0.000 0.788 225 K N 0.473 120.854 120.400 -0.033 0.000 2.152 225 K HA -0.094 4.227 4.320 0.002 0.000 0.206 225 K C 1.298 177.882 176.600 -0.027 0.000 1.048 225 K CA 1.416 57.688 56.287 -0.025 0.000 0.933 225 K CB -0.251 32.240 32.500 -0.015 0.000 0.721 225 K HN 0.096 nan 8.250 nan 0.000 0.447 226 K N -1.145 119.236 120.400 -0.030 0.000 2.580 226 K HA 0.296 4.617 4.320 0.002 0.000 0.287 226 K C -0.393 176.183 176.600 -0.040 0.000 1.005 226 K CA 0.026 56.296 56.287 -0.029 0.000 1.200 226 K CB 0.906 33.392 32.500 -0.023 0.000 1.568 226 K HN -0.055 nan 8.250 nan 0.000 0.685 227 V N -0.735 119.158 119.914 -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 -3.092 28.704 31.823 -0.046 0.000 0.298 227 V HN 0.654 nan 8.190 nan 0.000 0.615 228 T N 2.837 117.369 114.554 -0.037 0.000 2.900 228 T HA 0.352 4.703 4.350 0.002 0.000 0.307 228 T C 0.736 175.416 174.700 -0.033 0.000 1.065 228 T CA 0.717 62.794 62.100 -0.040 0.000 1.105 228 T CB 0.340 69.194 68.868 -0.023 0.000 0.979 228 T HN 1.102 nan 8.240 nan 0.000 0.544 229 D N -0.205 120.175 120.400 -0.033 0.000 2.746 229 D HA -0.206 4.435 4.640 0.002 0.000 0.236 229 D C 1.125 177.410 176.300 -0.024 0.000 1.129 229 D CA 0.656 54.644 54.000 -0.020 0.000 0.691 229 D CB -1.350 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 1.088 178.655 177.584 -0.029 0.000 1.170 230 A CA 2.322 54.332 52.037 -0.046 0.000 0.636 230 A CB -0.018 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 -4.285 116.109 120.400 -0.011 0.000 10.345 231 K HA -0.073 4.248 4.320 0.002 0.000 1.118 231 K C 0.187 176.809 176.600 0.038 0.000 2.553 231 K CA 0.629 56.923 56.287 0.011 0.000 0.997 231 K CB -1.471 31.033 32.500 0.007 0.000 1.478 231 K HN 0.417 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 -0.274 3.897 4.170 0.002 0.000 0.263 232 I C 0.944 177.127 176.117 0.111 0.000 1.171 232 I CA 1.794 63.139 61.300 0.077 0.000 1.430 232 I CB -0.309 37.724 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 0.100 4.421 4.320 0.002 0.000 0.229 233 A C 0.283 178.057 177.584 0.316 0.000 1.047 233 A CA 0.938 53.060 52.037 0.141 0.000 0.754 233 A CB -0.150 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 1.609 122.993 121.223 0.269 0.000 3.165 234 L HA 0.367 4.708 4.340 0.002 0.000 0.327 234 L C -0.326 176.671 176.870 0.213 0.000 1.294 234 L CA -0.346 54.651 54.840 0.261 0.000 0.838 234 L CB 0.216 42.302 42.059 0.044 0.000 1.274 234 L HN 0.598 nan 8.230 nan 0.000 0.590 235 L N 1.560 122.964 121.223 0.301 0.000 2.369 235 L HA 0.417 4.758 4.340 0.002 0.000 0.279 235 L C -0.803 176.229 176.870 0.269 0.000 1.108 235 L CA 0.720 55.677 54.840 0.194 0.000 0.852 235 L CB 0.731 42.866 42.059 0.126 0.000 1.169 235 L HN 0.521 nan 8.230 nan 0.000 0.452 236 N N 4.390 123.171 118.700 0.136 0.000 3.012 236 N HA 0.367 5.108 4.740 0.002 0.000 0.270 236 N C -1.332 174.225 175.510 0.078 0.000 1.469 236 N CA -0.066 53.053 53.050 0.115 0.000 0.928 236 N CB 0.109 38.597 38.487 0.001 0.000 1.219 236 N HN 0.653 nan 8.380 nan 0.000 0.492 237 c N 1.130 119.784 118.600 0.091 0.000 3.435 237 c HA 0.067 4.638 4.570 0.002 0.000 0.363 237 c C -0.114 174.001 174.090 0.041 0.000 0.897 237 c CA -1.427 54.937 56.329 0.058 0.000 3.727 237 c CB -1.679 40.857 42.510 0.043 0.000 1.217 237 c HN 0.639 nan 8.230 nan 0.000 0.587 238 A N 4.509 127.352 122.820 0.037 0.000 2.290 238 A HA 0.917 5.238 4.320 0.002 0.000 0.310 238 A C -0.472 177.122 177.584 0.017 0.000 1.202 238 A CA -0.227 51.824 52.037 0.023 0.000 0.837 238 A CB 0.483 19.495 19.000 0.019 0.000 1.139 238 A HN 0.729 nan 8.150 nan 0.000 0.509 239 I N 1.075 121.652 120.570 0.011 0.000 2.892 239 I HA 0.545 4.716 4.170 0.002 0.000 0.306 239 I C -0.335 175.783 176.117 0.002 0.000 1.078 239 I CA -0.526 60.779 61.300 0.008 0.000 1.032 239 I CB 2.368 40.372 38.000 0.008 0.000 1.229 239 I HN 0.752 nan 8.210 nan 0.000 0.435 240 E N 2.600 122.800 120.200 0.001 0.000 2.235 240 E HA 0.573 4.924 4.350 0.002 0.000 0.265 240 E C -0.707 175.890 176.600 -0.005 0.000 0.940 240 E CA -0.787 55.610 56.400 -0.005 0.000 0.819 240 E CB 1.593 31.291 29.700 -0.004 0.000 1.206 240 E HN 0.444 nan 8.360 nan 0.000 0.409 241 I N 1.874 122.438 120.570 -0.009 0.000 2.224 241 I HA 0.129 4.300 4.170 0.002 0.000 0.293 241 I C 0.021 176.134 176.117 -0.007 0.000 1.155 241 I CA -0.681 60.614 61.300 -0.008 0.000 1.297 241 I CB -0.103 37.890 38.000 -0.012 0.000 1.487 241 I HN 0.490 nan 8.210 nan 0.000 0.564 242 K N 6.946 127.344 120.400 -0.003 0.000 3.077 242 K HA -0.061 4.260 4.320 0.002 0.000 0.269 242 K C 0.516 177.117 176.600 0.002 0.000 0.973 242 K CA 0.913 57.200 56.287 0.001 0.000 1.162 242 K CB -1.021 31.482 32.500 0.003 0.000 1.079 242 K HN 0.869 nan 8.250 nan 0.000 0.456 243 E N -1.345 118.854 120.200 -0.001 0.000 3.673 243 E HA -0.187 4.164 4.350 0.002 0.000 0.309 243 E C -1.230 175.368 176.600 -0.004 0.000 0.819 243 E CA 1.486 57.884 56.400 -0.002 0.000 1.111 243 E CB -2.306 27.397 29.700 0.005 0.000 1.561 243 E HN 0.313 nan 8.360 nan 0.000 0.450 244 T N -0.139 114.413 114.554 -0.003 0.000 2.823 244 T HA 0.524 4.875 4.350 0.002 0.000 0.279 244 T C 0.121 174.818 174.700 -0.005 0.000 0.998 244 T CA 0.222 62.320 62.100 -0.003 0.000 0.994 244 T CB 2.024 70.891 68.868 -0.001 0.000 0.960 244 T HN 0.304 nan 8.240 nan 0.000 0.448 245 E N 0.156 120.352 120.200 -0.006 0.000 1.744 245 E HA -0.048 4.303 4.350 0.002 0.000 0.249 245 E C 1.540 178.135 176.600 -0.008 0.000 1.063 245 E CA 1.016 57.412 56.400 -0.007 0.000 1.656 245 E CB -0.851 28.844 29.700 -0.009 0.000 3.914 245 E HN 0.787 nan 8.360 nan 0.000 0.920 246 T N 0.509 115.057 114.554 -0.010 0.000 1.657 246 T HA -0.437 3.913 4.350 0.002 0.000 0.101 246 T C 1.203 175.897 174.700 -0.010 0.000 1.940 246 T CA 2.155 64.248 62.100 -0.012 0.000 0.846 246 T CB -1.067 67.794 68.868 -0.012 0.000 0.814 246 T HN 0.507 nan 8.240 nan 0.000 0.385 247 D N 0.365 120.760 120.400 -0.008 0.000 2.328 247 D HA -0.330 4.311 4.640 0.002 0.000 0.167 247 D C 1.324 177.620 176.300 -0.008 0.000 1.205 247 D CA 3.077 57.073 54.000 -0.006 0.000 1.128 247 D CB -1.567 39.230 40.800 -0.005 0.000 1.157 247 D HN 1.830 nan 8.370 nan 0.000 0.468 248 A N 0.064 122.878 122.820 -0.011 0.000 5.101 248 A HA -0.372 3.949 4.320 0.002 0.000 0.360 248 A C 1.383 178.960 177.584 -0.011 0.000 1.612 248 A CA 4.375 56.404 52.037 -0.014 0.000 0.689 248 A CB -1.399 17.591 19.000 -0.017 0.000 1.522 248 A HN 1.103 nan 8.150 nan 0.000 0.416 249 E N -4.087 116.107 120.200 -0.009 0.000 1.091 249 E HA 0.150 4.501 4.350 0.002 0.000 0.205 249 E C -0.112 176.484 176.600 -0.006 0.000 1.024 249 E CA 0.855 57.251 56.400 -0.007 0.000 0.865 249 E CB -0.386 29.309 29.700 -0.008 0.000 4.916 249 E HN 1.620 nan 8.360 nan 0.000 0.577 250 I N 0.600 121.165 120.570 -0.009 0.000 2.753 250 I HA 0.545 4.716 4.170 0.002 0.000 0.291 250 I C -2.005 174.103 176.117 -0.014 0.000 1.425 250 I CA -0.583 60.712 61.300 -0.008 0.000 1.039 250 I CB 1.422 39.417 38.000 -0.007 0.000 1.349 250 I HN 0.086 nan 8.210 nan 0.000 0.430 251 R N 7.372 127.864 120.500 -0.013 0.000 2.664 251 R HA 0.510 4.851 4.340 0.002 0.000 0.260 251 R C -0.720 175.571 176.300 -0.014 0.000 1.062 251 R CA -0.491 55.595 56.100 -0.023 0.000 0.902 251 R CB 1.516 31.799 30.300 -0.029 0.000 1.258 251 R HN 0.737 nan 8.270 nan 0.000 0.465 252 I N 2.428 122.982 120.570 -0.026 0.000 6.063 252 I HA -0.334 3.837 4.170 0.002 0.000 0.126 252 I C 0.849 176.984 176.117 0.031 0.000 1.820 252 I CA 0.679 61.982 61.300 0.005 0.000 2.040 252 I CB -1.560 36.462 38.000 0.038 0.000 3.431 252 I HN 0.842 nan 8.210 nan 0.000 0.170 253 T N -0.319 114.245 114.554 0.016 0.000 2.635 253 T HA -0.197 4.154 4.350 0.002 0.000 0.267 253 T C 0.776 175.498 174.700 0.036 0.000 1.040 253 T CA 1.985 64.098 62.100 0.021 0.000 1.156 253 T CB -0.114 68.760 68.868 0.011 0.000 0.863 253 T HN 0.524 nan 8.240 nan 0.000 0.430 254 D N 1.591 122.022 120.400 0.051 0.000 2.302 254 D HA 0.261 4.902 4.640 0.002 0.000 0.248 254 D C -1.830 174.518 176.300 0.079 0.000 1.094 254 D CA -1.694 52.342 54.000 0.060 0.000 0.897 254 D CB 0.945 41.782 40.800 0.062 0.000 1.200 254 D HN 0.129 nan 8.370 nan 0.000 0.429 255 P HA 0.322 nan 4.420 nan 0.000 0.289 255 P C 0.032 177.348 177.300 0.026 0.000 1.299 255 P CA -0.052 63.072 63.100 0.040 0.000 0.766 255 P CB 0.886 32.601 31.700 0.024 0.000 1.226 256 A N -0.478 122.343 122.820 0.002 0.000 2.829 256 A HA -0.201 4.120 4.320 0.002 0.000 0.323 256 A C 0.784 178.325 177.584 -0.072 0.000 1.928 256 A CA 1.456 53.478 52.037 -0.025 0.000 0.992 256 A CB -2.737 16.252 19.000 -0.018 0.000 1.436 256 A HN 0.560 nan 8.150 nan 0.000 0.655 257 K N 0.865 121.210 120.400 -0.092 0.000 2.652 257 K HA 0.340 4.661 4.320 0.002 0.000 0.239 257 K C 0.215 176.525 176.600 -0.484 0.000 1.235 257 K CA 0.522 56.686 56.287 -0.204 0.000 1.191 257 K CB -0.677 31.735 32.500 -0.146 0.000 1.348 257 K HN 0.493 nan 8.250 nan 0.000 0.239 258 L N 0.151 121.128 121.223 -0.410 0.000 2.640 258 L HA 0.200 4.541 4.340 0.002 0.000 0.230 258 L C 1.637 178.239 176.870 -0.447 0.000 1.123 258 L CA 0.384 54.890 54.840 -0.557 0.000 0.900 258 L CB -0.145 41.838 42.059 -0.128 0.000 1.146 258 L HN 0.325 nan 8.230 nan 0.000 0.484 259 M N -0.970 118.428 119.600 -0.336 0.000 2.446 259 M HA -0.154 4.327 4.480 0.002 0.000 0.263 259 M C 1.961 178.142 176.300 -0.199 0.000 1.066 259 M CA 1.261 56.440 55.300 -0.201 0.000 1.087 259 M CB -0.126 32.386 32.600 -0.145 0.000 1.406 259 M HN 0.212 nan 8.290 nan 0.000 0.459 260 E N 0.730 120.720 120.200 -0.350 0.000 2.079 260 E HA -0.054 4.297 4.350 0.002 0.000 0.191 260 E C 1.773 178.372 176.600 -0.003 0.000 0.961 260 E CA 1.145 57.436 56.400 -0.182 0.000 0.823 260 E CB 0.010 29.601 29.700 -0.183 0.000 0.789 260 E HN 0.396 nan 8.360 nan 0.000 0.459 261 F N 1.568 121.519 119.950 0.001 0.000 2.192 261 F HA -0.197 4.331 4.527 0.002 0.000 0.301 261 F C 2.332 178.132 175.800 -0.001 0.000 1.079 261 F CA 0.528 58.528 58.000 -0.001 0.000 1.303 261 F CB -0.967 38.033 39.000 -0.001 0.000 1.024 261 F HN 0.084 nan 8.300 nan 0.000 0.494 262 I N 0.030 120.672 120.570 0.121 0.000 2.233 262 I HA -0.142 4.029 4.170 0.002 0.000 0.243 262 I C 2.269 178.417 176.117 0.052 0.000 1.093 262 I CA 1.043 62.385 61.300 0.070 0.000 1.380 262 I CB -1.397 36.618 38.000 0.026 0.000 1.067 262 I HN 0.118 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 -0.223 4.128 4.350 0.002 0.000 0.193 263 E C 2.127 178.752 176.600 0.041 0.000 0.985 263 E CA 1.156 57.576 56.400 0.033 0.000 0.814 263 E CB -0.177 29.534 29.700 0.019 0.000 0.752 263 E HN 0.702 nan 8.360 nan 0.000 0.466 264 Q N 0.904 120.741 119.800 0.062 0.000 2.119 264 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 264 Q C 1.925 177.947 176.000 0.037 0.000 0.972 264 Q CA 1.322 57.160 55.803 0.059 0.000 0.847 264 Q CB -0.207 28.589 28.738 0.096 0.000 0.903 264 Q HN -0.032 nan 8.270 nan 0.000 0.433 265 E N 1.110 121.336 120.200 0.044 0.000 2.072 265 E HA -0.208 4.143 4.350 0.002 0.000 0.191 265 E C 1.863 178.460 176.600 -0.006 0.000 0.985 265 E CA 1.419 57.831 56.400 0.020 0.000 0.801 265 E CB -0.116 29.602 29.700 0.030 0.000 0.750 265 E HN 0.717 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 1.551 57.934 56.400 -0.029 0.000 0.811 266 E CB 0.011 29.718 29.700 0.010 0.000 0.746 266 E HN -0.030 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 2.054 178.610 176.600 -0.075 0.000 1.050 267 K CA 1.729 57.981 56.287 -0.058 0.000 0.938 267 K CB -0.411 32.085 32.500 -0.008 0.000 0.718 267 K HN 0.194 nan 8.250 nan 0.000 0.442 268 M N -0.188 119.382 119.600 -0.050 0.000 2.213 268 M HA -0.095 4.386 4.480 0.002 0.000 0.263 268 M C 1.004 177.263 176.300 -0.069 0.000 1.062 268 M CA 1.312 56.584 55.300 -0.046 0.000 1.105 268 M CB 0.086 32.669 32.600 -0.027 0.000 1.385 268 M HN 0.209 nan 8.290 nan 0.000 0.417 269 L N 0.440 121.605 121.223 -0.096 0.000 2.375 269 L HA -0.060 4.281 4.340 0.002 0.000 0.215 269 L C 2.270 179.030 176.870 -0.184 0.000 1.108 269 L CA 1.351 56.124 54.840 -0.112 0.000 0.830 269 L CB -1.111 40.892 42.059 -0.093 0.000 0.959 269 L HN 0.460 nan 8.230 nan 0.000 0.457 270 K N 0.594 120.820 120.400 -0.290 0.000 2.148 270 K HA -0.188 4.133 4.320 0.002 0.000 0.204 270 K C 1.338 177.813 176.600 -0.208 0.000 1.050 270 K CA 1.808 57.817 56.287 -0.463 0.000 0.942 270 K CB -0.268 31.813 32.500 -0.698 0.000 0.724 270 K HN 0.365 nan 8.250 nan 0.000 0.446 271 D N 0.372 120.698 120.400 -0.123 0.000 2.194 271 D HA -0.162 4.479 4.640 0.002 0.000 0.204 271 D C 1.989 178.261 176.300 -0.046 0.000 0.964 271 D CA 0.630 54.595 54.000 -0.059 0.000 0.846 271 D CB -0.077 40.701 40.800 -0.038 0.000 0.962 271 D HN 0.112 nan 8.370 nan 0.000 0.490 272 M N 0.905 120.472 119.600 -0.055 0.000 2.319 272 M HA 0.049 4.530 4.480 0.002 0.000 0.265 272 M C 1.705 177.985 176.300 -0.033 0.000 1.068 272 M CA 0.769 56.047 55.300 -0.037 0.000 1.118 272 M CB 0.102 32.681 32.600 -0.036 0.000 1.395 272 M HN 0.195 nan 8.290 nan 0.000 0.435 273 V N -2.910 116.975 119.914 -0.049 0.000 2.878 273 V HA 0.200 4.321 4.120 0.002 0.000 0.250 273 V C 2.173 178.262 176.094 -0.009 0.000 1.075 273 V CA 1.061 63.343 62.300 -0.030 0.000 1.096 273 V CB -1.912 29.887 31.823 -0.040 0.000 0.724 273 V HN 0.318 nan 8.190 nan 0.000 0.467 274 A N 1.947 124.761 122.820 -0.009 0.000 1.929 274 A HA -0.111 4.210 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 1.596 53.640 52.037 0.012 0.000 0.628 274 A CB -0.437 18.576 19.000 0.020 0.000 0.816 274 A HN 0.781 nan 8.150 nan 0.000 0.444 275 E N -0.208 119.991 120.200 -0.002 0.000 2.152 275 E HA -0.115 4.236 4.350 0.002 0.000 0.192 275 E C 1.512 178.112 176.600 0.001 0.000 0.983 275 E CA 1.232 57.631 56.400 -0.001 0.000 0.818 275 E CB -0.565 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 0.561 121.131 120.570 0.000 0.000 2.546 276 I HA -0.099 4.072 4.170 0.002 0.000 0.255 276 I C 1.962 178.082 176.117 0.005 0.000 1.163 276 I CA 1.095 62.398 61.300 0.004 0.000 1.457 276 I CB -0.128 37.874 38.000 0.004 0.000 1.092 276 I HN 0.008 nan 8.210 nan 0.000 0.434 277 K N 0.914 121.316 120.400 0.003 0.000 2.228 277 K HA 0.059 4.380 4.320 0.002 0.000 0.202 277 K C 1.996 178.597 176.600 0.003 0.000 1.051 277 K CA 1.066 57.354 56.287 0.002 0.000 0.960 277 K CB -0.176 32.325 32.500 0.002 0.000 0.743 277 K HN 0.336 nan 8.250 nan 0.000 0.458 278 A N 0.706 123.529 122.820 0.004 0.000 2.032 278 A HA -0.140 4.181 4.320 0.002 0.000 0.221 278 A C 2.158 179.745 177.584 0.005 0.000 1.165 278 A CA 1.996 54.036 52.037 0.004 0.000 0.645 278 A CB -0.534 18.468 19.000 0.004 0.000 0.807 278 A HN 0.337 nan 8.150 nan 0.000 0.453 279 S N -1.460 114.244 115.700 0.007 0.000 2.469 279 S HA 0.171 4.642 4.470 0.002 0.000 0.238 279 S C 1.605 176.211 174.600 0.009 0.000 0.998 279 S CA 1.089 59.295 58.200 0.009 0.000 0.957 279 S CB -0.479 62.729 63.200 0.014 0.000 0.764 279 S HN 1.711 nan 8.310 nan 0.000 0.514 280 G N 0.604 109.407 108.800 0.006 0.000 2.203 280 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 280 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 280 G C 0.694 175.599 174.900 0.007 0.000 1.012 280 G CA 0.646 45.749 45.100 0.004 0.000 0.749 280 G HN 0.683 nan 8.290 nan 0.000 0.512 281 A N -0.643 122.183 122.820 0.011 0.000 1.861 281 A HA 0.383 4.704 4.320 0.002 0.000 0.212 281 A C 1.832 179.418 177.584 0.004 0.000 1.199 281 A CA 2.069 54.117 52.037 0.019 0.000 0.613 281 A CB -0.241 18.780 19.000 0.034 0.000 0.846 281 A HN 1.343 nan 8.150 nan 0.000 0.446 282 N N -2.640 116.055 118.700 -0.009 0.000 1.942 282 N HA -0.177 4.564 4.740 0.002 0.000 0.211 282 N C 0.185 175.650 175.510 -0.075 0.000 1.207 282 N CA 1.231 54.261 53.050 -0.035 0.000 3.569 282 N CB -1.417 37.049 38.487 -0.035 0.000 0.738 282 N HN 0.718 nan 8.380 nan 0.000 0.356 283 V N 3.350 123.204 119.914 -0.100 0.000 2.637 283 V HA 0.401 4.522 4.120 0.002 0.000 0.296 283 V C -0.253 175.632 176.094 -0.348 0.000 1.046 283 V CA -0.270 61.879 62.300 -0.251 0.000 1.066 283 V CB 0.404 32.038 31.823 -0.315 0.000 0.968 283 V HN 0.249 nan 8.190 nan 0.000 0.483 284 L N 5.573 126.520 121.223 -0.460 0.000 2.346 284 L HA 0.691 5.032 4.340 0.002 0.000 0.276 284 L C -1.090 175.456 176.870 -0.539 0.000 1.006 284 L CA -0.456 54.176 54.840 -0.346 0.000 0.817 284 L CB 1.078 43.049 42.059 -0.148 0.000 1.272 284 L HN 0.530 nan 8.230 nan 0.000 0.421 285 F N 2.231 122.180 119.950 -0.001 0.000 2.539 285 F HA 0.669 5.197 4.527 0.002 0.000 0.318 285 F C 0.029 175.830 175.800 0.002 0.000 1.135 285 F CA -0.644 57.356 58.000 -0.000 0.000 0.915 285 F CB 2.091 41.092 39.000 0.001 0.000 1.176 285 F HN 0.711 nan 8.300 nan 0.000 0.440 286 c N 3.720 122.417 118.600 0.162 0.000 3.094 286 c HA 0.310 4.881 4.570 0.002 0.000 0.414 286 c C 0.772 174.902 174.090 0.067 0.000 0.993 286 c CA -0.667 55.723 56.329 0.102 0.000 1.217 286 c CB 0.790 43.343 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 0.704 176.723 176.000 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 28.761 28.738 0.032 0.000 0.931 287 Q HN 0.751 nan 8.270 nan 0.000 0.422 288 K N 0.721 121.138 120.400 0.028 0.000 3.192 288 K HA 0.248 4.569 4.320 0.002 0.000 0.269 288 K C 0.704 177.318 176.600 0.023 0.000 1.270 288 K CA 0.229 56.529 56.287 0.022 0.000 1.249 288 K CB 0.054 32.565 32.500 0.017 0.000 1.528 288 K HN 0.326 nan 8.250 nan 0.000 0.360 289 G N 1.416 110.232 108.800 0.026 0.000 2.985 289 G HA2 -0.031 3.930 3.960 0.002 0.000 0.209 289 G HA3 -0.031 3.930 3.960 0.002 0.000 0.209 289 G C 0.753 175.664 174.900 0.018 0.000 1.165 289 G CA -0.335 44.780 45.100 0.024 0.000 0.776 289 G HN 0.421 nan 8.290 nan 0.000 0.541 290 I N -0.611 119.970 120.570 0.018 0.000 2.578 290 I HA 0.305 4.476 4.170 0.002 0.000 0.286 290 I C -1.392 174.736 176.117 0.018 0.000 1.126 290 I CA -0.196 61.114 61.300 0.018 0.000 1.380 290 I CB 0.447 38.457 38.000 0.018 0.000 1.408 290 I HN -0.202 nan 8.210 nan 0.000 0.532 291 D N 5.589 126.003 120.400 0.022 0.000 2.945 291 D HA 0.021 4.662 4.640 0.002 0.000 0.366 291 D C 1.335 177.660 176.300 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 0.902 121.330 120.400 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 1.725 55.764 54.000 0.066 0.000 0.878 292 D CB -0.319 40.509 40.800 0.047 0.000 0.924 292 D HN 0.423 nan 8.370 nan 0.000 0.496 293 L N -0.187 121.103 121.223 0.111 0.000 1.988 293 L HA 0.148 4.489 4.340 0.002 0.000 0.207 293 L C 2.230 179.286 176.870 0.310 0.000 1.071 293 L CA 1.585 56.538 54.840 0.189 0.000 0.744 293 L CB -0.778 41.346 42.059 0.108 0.000 0.893 293 L HN 0.105 nan 8.230 nan 0.000 0.433 294 A N -0.492 122.391 122.820 0.106 0.000 3.094 294 A HA 0.368 4.689 4.320 0.002 0.000 0.288 294 A C 0.868 178.504 177.584 0.088 0.000 1.519 294 A CA -0.178 51.876 52.037 0.029 0.000 1.227 294 A CB 0.006 18.898 19.000 -0.180 0.000 1.175 294 A HN 0.639 nan 8.150 nan 0.000 0.568 295 Q N -0.607 119.292 119.800 0.165 0.000 2.201 295 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 295 Q C 1.436 177.510 176.000 0.122 0.000 0.710 295 Q CA 0.262 56.126 55.803 0.102 0.000 0.865 295 Q CB 0.003 28.794 28.738 0.089 0.000 1.271 295 Q HN 0.985 nan 8.270 nan 0.000 0.435 296 H N -0.429 118.715 119.070 0.125 0.000 2.428 296 H HA -0.055 4.502 4.556 0.002 0.000 0.296 296 H C 0.838 176.188 175.328 0.037 0.000 1.062 296 H CA 1.330 57.413 56.048 0.059 0.000 1.350 296 H CB -0.079 29.711 29.762 0.047 0.000 1.403 296 H HN 0.306 nan 8.280 nan 0.000 0.533 297 Y N 0.268 120.277 120.300 -0.485 0.000 2.220 297 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 297 Y C 2.575 178.342 175.900 -0.221 0.000 1.129 297 Y CA 0.444 58.277 58.100 -0.445 0.000 1.161 297 Y CB 0.061 38.386 38.460 -0.224 0.000 0.997 297 Y HN 0.164 nan 8.280 nan 0.000 0.522 298 L N -0.547 120.699 121.223 0.038 0.000 2.217 298 L HA -0.095 4.246 4.340 0.002 0.000 0.211 298 L C 2.382 179.235 176.870 -0.029 0.000 1.107 298 L CA 1.439 56.282 54.840 0.004 0.000 0.783 298 L CB -1.166 40.900 42.059 0.012 0.000 0.919 298 L HN 0.183 nan 8.230 nan 0.000 0.442 299 A N -0.888 121.910 122.820 -0.037 0.000 1.898 299 A HA -0.192 4.129 4.320 0.002 0.000 0.216 299 A C 2.348 179.896 177.584 -0.059 0.000 1.181 299 A CA 1.465 53.480 52.037 -0.036 0.000 0.620 299 A CB -0.279 18.719 19.000 -0.004 0.000 0.819 299 A HN 0.358 nan 8.150 nan 0.000 0.442 300 K N -0.316 120.021 120.400 -0.106 0.000 2.103 300 K HA -0.031 4.290 4.320 0.002 0.000 0.204 300 K C -0.007 176.550 176.600 -0.071 0.000 1.052 300 K CA 0.993 57.217 56.287 -0.105 0.000 0.945 300 K CB 0.085 32.477 32.500 -0.180 0.000 0.722 300 K HN 0.313 nan 8.250 nan 0.000 0.443 301 E N 0.234 120.398 120.200 -0.061 0.000 2.884 301 E HA 0.203 4.554 4.350 0.002 0.000 0.221 301 E C -0.243 176.339 176.600 -0.032 0.000 1.137 301 E CA -0.137 56.242 56.400 -0.035 0.000 1.160 301 E CB 1.116 30.806 29.700 -0.016 0.000 1.385 301 E HN 0.422 nan 8.360 nan 0.000 0.442 302 G N 1.734 110.510 108.800 -0.041 0.000 3.298 302 G HA2 -0.083 3.878 3.960 0.002 0.000 0.226 302 G HA3 -0.083 3.878 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 -0.019 45.051 45.100 -0.050 0.000 1.136 302 G HN 0.455 nan 8.290 nan 0.000 0.618 303 I N -3.396 117.139 120.570 -0.057 0.000 4.374 303 I HA -0.381 3.790 4.170 0.002 0.000 0.078 303 I C 0.745 176.826 176.117 -0.060 0.000 0.592 303 I CA 2.932 64.196 61.300 -0.060 0.000 0.987 303 I CB -1.437 36.520 38.000 -0.071 0.000 0.884 303 I HN 1.593 nan 8.210 nan 0.000 0.180 304 V N -1.917 117.952 119.914 -0.076 0.000 3.109 304 V HA 1.021 5.142 4.120 0.002 0.000 0.311 304 V C -0.277 175.776 176.094 -0.068 0.000 1.389 304 V CA -0.307 61.952 62.300 -0.067 0.000 1.034 304 V CB 0.996 32.771 31.823 -0.080 0.000 1.105 304 V HN 1.706 nan 8.190 nan 0.000 0.477 305 A N -0.611 122.173 122.820 -0.059 0.000 2.572 305 A HA 1.071 5.392 4.320 0.002 0.000 0.295 305 A C -0.422 177.133 177.584 -0.048 0.000 1.072 305 A CA -0.218 51.790 52.037 -0.048 0.000 0.691 305 A CB 1.390 20.381 19.000 -0.015 0.000 1.291 305 A HN 2.543 nan 8.150 nan 0.000 0.404 306 A N 0.257 123.052 122.820 -0.040 0.000 2.437 306 A HA 0.900 5.221 4.320 0.002 0.000 0.292 306 A C 0.336 177.922 177.584 0.002 0.000 1.173 306 A CA -0.022 52.002 52.037 -0.021 0.000 0.785 306 A CB 1.218 20.204 19.000 -0.024 0.000 1.351 306 A HN 1.665 nan 8.150 nan 0.000 0.431 307 R N -1.552 118.956 120.500 0.014 0.000 2.676 307 R HA 0.385 4.726 4.340 0.002 0.000 0.241 307 R C -0.219 176.095 176.300 0.024 0.000 0.964 307 R CA -0.140 55.971 56.100 0.018 0.000 1.054 307 R CB 0.685 30.994 30.300 0.015 0.000 1.603 307 R HN 0.387 nan 8.270 nan 0.000 0.577 308 R N 0.962 121.479 120.500 0.028 0.000 2.643 308 R HA 0.162 4.503 4.340 0.002 0.000 0.269 308 R C 0.353 176.670 176.300 0.029 0.000 1.037 308 R CA -0.254 55.862 56.100 0.027 0.000 0.894 308 R CB 2.217 32.530 30.300 0.021 0.000 1.238 308 R HN 0.284 nan 8.270 nan 0.000 0.459 309 V N -0.864 119.066 119.914 0.026 0.000 2.387 309 V HA -0.275 3.846 4.120 0.002 0.000 0.098 309 V C 0.285 176.393 176.094 0.023 0.000 0.480 309 V CA 1.490 63.803 62.300 0.023 0.000 1.325 309 V CB -1.110 30.724 31.823 0.018 0.000 1.555 309 V HN 0.499 nan 8.190 nan 0.000 0.893 310 K N 1.629 122.046 120.400 0.029 0.000 2.231 310 K HA 0.299 4.620 4.320 0.002 0.000 0.275 310 K C 1.320 177.932 176.600 0.020 0.000 1.105 310 K CA -0.336 55.966 56.287 0.025 0.000 0.931 310 K CB 1.412 33.931 32.500 0.031 0.000 1.296 310 K HN 0.654 nan 8.250 nan 0.000 0.446 311 K N 0.388 120.796 120.400 0.013 0.000 2.062 311 K HA -0.085 4.236 4.320 0.002 0.000 0.205 311 K C 1.567 178.168 176.600 0.001 0.000 1.051 311 K CA 1.073 57.364 56.287 0.007 0.000 0.941 311 K CB -0.526 31.977 32.500 0.005 0.000 0.719 311 K HN 0.395 nan 8.250 nan 0.000 0.440 312 S N 1.903 117.605 115.700 0.003 0.000 2.440 312 S HA -0.164 4.306 4.470 0.002 0.000 0.238 312 S C 1.428 176.025 174.600 -0.004 0.000 1.010 312 S CA 1.391 59.591 58.200 -0.000 0.000 0.972 312 S CB -0.286 62.916 63.200 0.003 0.000 0.774 312 S HN 0.162 nan 8.310 nan 0.000 0.501 313 D N 1.296 121.696 120.400 -0.001 0.000 2.183 313 D HA 0.068 4.709 4.640 0.002 0.000 0.203 313 D C 1.661 177.939 176.300 -0.036 0.000 0.969 313 D CA 0.953 54.948 54.000 -0.007 0.000 0.842 313 D CB -0.282 40.526 40.800 0.013 0.000 0.957 313 D HN 0.352 nan 8.370 nan 0.000 0.484 314 M N 0.274 119.855 119.600 -0.032 0.000 2.200 314 M HA -0.050 4.431 4.480 0.002 0.000 0.265 314 M C 1.818 178.088 176.300 -0.049 0.000 1.066 314 M CA 1.086 56.355 55.300 -0.052 0.000 1.127 314 M CB -0.191 32.391 32.600 -0.030 0.000 1.379 314 M HN -0.195 nan 8.290 nan 0.000 0.420 315 E N -0.249 119.933 120.200 -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 -0.161 29.530 29.700 -0.015 0.000 0.758 315 E HN 0.279 nan 8.360 nan 0.000 0.467 316 K N 0.227 120.610 120.400 -0.028 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 0.499 56.772 56.287 -0.024 0.000 0.952 316 K CB -0.143 32.348 32.500 -0.015 0.000 0.736 316 K HN 0.160 nan 8.250 nan 0.000 0.453 317 L N -0.059 121.119 121.223 -0.075 0.000 2.109 317 L HA 0.124 4.465 4.340 0.002 0.000 0.207 317 L C 1.991 178.807 176.870 -0.090 0.000 1.086 317 L CA 1.789 56.554 54.840 -0.125 0.000 0.760 317 L CB -0.626 41.314 42.059 -0.199 0.000 0.910 317 L HN 0.137 nan 8.230 nan 0.000 0.437 318 A N -0.646 122.135 122.820 -0.064 0.000 2.076 318 A HA -0.189 4.132 4.320 0.002 0.000 0.220 318 A C 2.166 179.730 177.584 -0.033 0.000 1.160 318 A CA 1.760 53.769 52.037 -0.048 0.000 0.653 318 A CB -0.441 18.538 19.000 -0.035 0.000 0.801 318 A HN 0.412 nan 8.150 nan 0.000 0.455 319 K N -0.452 119.934 120.400 -0.023 0.000 2.211 319 K HA 0.320 4.641 4.320 0.002 0.000 0.201 319 K C 2.066 178.680 176.600 0.024 0.000 1.052 319 K CA 0.942 57.230 56.287 0.002 0.000 0.973 319 K CB -0.504 31.998 32.500 0.004 0.000 0.766 319 K HN 0.346 nan 8.250 nan 0.000 0.466 320 A N -0.299 122.521 122.820 -0.001 0.000 1.940 320 A HA -0.167 4.154 4.320 0.002 0.000 0.219 320 A C 1.220 178.837 177.584 0.055 0.000 1.176 320 A CA 2.129 54.183 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 -2.738 111.804 114.554 -0.020 0.000 5.315 321 T HA -0.134 4.217 4.350 0.002 0.000 0.268 321 T C 0.521 175.169 174.700 -0.088 0.000 2.179 321 T CA 1.002 63.064 62.100 -0.063 0.000 3.728 321 T CB -1.932 66.878 68.868 -0.097 0.000 0.572 321 T HN 1.555 nan 8.240 nan 0.000 1.086 322 G N 1.094 109.848 108.800 -0.076 0.000 2.356 322 G HA2 0.534 4.495 3.960 0.002 0.000 0.273 322 G HA3 0.534 4.495 3.960 0.002 0.000 0.273 322 G C 0.493 175.355 174.900 -0.063 0.000 1.213 322 G CA 0.183 45.242 45.100 -0.068 0.000 0.955 322 G HN 1.117 nan 8.290 nan 0.000 0.454 323 A N 3.050 125.838 122.820 -0.053 0.000 2.515 323 A HA 0.089 4.410 4.320 0.002 0.000 0.276 323 A C 0.820 178.384 177.584 -0.035 0.000 1.104 323 A CA 0.166 52.178 52.037 -0.042 0.000 0.822 323 A CB -0.271 18.708 19.000 -0.035 0.000 1.016 323 A HN 0.644 nan 8.150 nan 0.000 0.530 324 N N 2.526 121.202 118.700 -0.039 0.000 2.696 324 N HA 0.329 5.070 4.740 0.002 0.000 0.308 324 N C 0.544 176.038 175.510 -0.026 0.000 1.915 324 N CA -0.137 52.893 53.050 -0.033 0.000 0.906 324 N CB 0.729 39.185 38.487 -0.051 0.000 1.284 324 N HN 0.235 nan 8.380 nan 0.000 0.488 325 V N 0.043 119.945 119.914 -0.021 0.000 2.426 325 V HA 0.146 4.267 4.120 0.002 0.000 0.242 325 V C 0.861 176.948 176.094 -0.012 0.000 1.036 325 V CA 0.776 63.066 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 0.468 nan 8.190 nan 0.000 0.462 326 I N -1.182 119.382 120.570 -0.010 0.000 2.339 326 I HA 0.541 4.712 4.170 0.002 0.000 0.290 326 I C 0.016 176.131 176.117 -0.003 0.000 0.994 326 I CA 0.077 61.373 61.300 -0.006 0.000 1.191 326 I CB 0.641 38.638 38.000 -0.005 0.000 1.343 326 I HN 0.042 nan 8.210 nan 0.000 0.458 327 T N 4.019 118.573 114.554 0.000 0.000 3.594 327 T HA 0.274 4.625 4.350 0.002 0.000 0.315 327 T C 0.099 174.803 174.700 0.006 0.000 0.912 327 T CA -0.273 61.830 62.100 0.005 0.000 0.985 327 T CB -0.590 68.283 68.868 0.008 0.000 1.201 327 T HN 0.770 nan 8.240 nan 0.000 0.569 328 N N 1.614 120.315 118.700 0.003 0.000 2.514 328 N HA 0.537 5.278 4.740 0.002 0.000 0.277 328 N C 1.088 176.598 175.510 0.002 0.000 1.126 328 N CA 0.171 53.222 53.050 0.002 0.000 0.978 328 N CB 1.164 39.651 38.487 0.000 0.000 1.106 328 N HN 0.320 nan 8.380 nan 0.000 0.461 329 I N -0.743 119.828 120.570 0.001 0.000 4.894 329 I HA -0.503 3.668 4.170 0.002 0.000 0.039 329 I C 0.050 176.167 176.117 -0.001 0.000 0.635 329 I CA 1.746 63.045 61.300 -0.001 0.000 0.274 329 I CB -0.343 37.655 38.000 -0.003 0.000 0.355 329 I HN 0.707 nan 8.210 nan 0.000 0.151 330 K N 1.764 122.162 120.400 -0.002 0.000 2.261 330 K HA 0.255 4.576 4.320 0.002 0.000 0.242 330 K C -0.814 175.786 176.600 -0.001 0.000 1.083 330 K CA 0.143 56.428 56.287 -0.003 0.000 0.880 330 K CB 0.306 32.803 32.500 -0.006 0.000 1.353 330 K HN 0.532 nan 8.250 nan 0.000 0.486 331 D N 0.749 121.148 120.400 -0.002 0.000 3.126 331 D HA -0.165 4.476 4.640 0.002 0.000 0.197 331 D C -0.944 175.356 176.300 0.000 0.000 1.254 331 D CA 0.766 54.766 54.000 -0.001 0.000 0.785 331 D CB -0.241 40.558 40.800 -0.002 0.000 0.861 331 D HN 0.217 nan 8.370 nan 0.000 0.392 332 L N 1.873 123.097 121.223 0.002 0.000 2.404 332 L HA 0.142 4.483 4.340 0.002 0.000 0.272 332 L C 1.350 178.222 176.870 0.004 0.000 0.980 332 L CA -0.127 54.714 54.840 0.002 0.000 0.836 332 L CB 1.902 43.962 42.059 0.002 0.000 1.238 332 L HN 0.177 nan 8.230 nan 0.000 0.408 333 S N 1.819 117.520 115.700 0.002 0.000 2.527 333 S HA 0.079 4.550 4.470 0.002 0.000 0.227 333 S C 1.684 176.286 174.600 0.003 0.000 1.059 333 S CA 0.444 58.647 58.200 0.003 0.000 0.919 333 S CB 0.326 63.527 63.200 0.002 0.000 0.805 333 S HN 0.556 nan 8.310 nan 0.000 0.500 334 A N 1.565 124.385 122.820 0.000 0.000 1.940 334 A HA 0.001 4.322 4.320 0.002 0.000 0.219 334 A C 1.101 178.684 177.584 -0.003 0.000 1.176 334 A CA 1.020 53.056 52.037 -0.002 0.000 0.631 334 A CB -0.403 18.595 19.000 -0.004 0.000 0.814 334 A HN 0.552 nan 8.150 nan 0.000 0.446 335 Q N -0.153 119.646 119.800 -0.002 0.000 2.257 335 Q HA 0.525 4.866 4.340 0.002 0.000 0.255 335 Q C -1.481 174.519 176.000 0.001 0.000 0.920 335 Q CA -0.105 55.695 55.803 -0.005 0.000 0.927 335 Q CB 1.274 30.006 28.738 -0.010 0.000 1.229 335 Q HN 0.427 nan 8.270 nan 0.000 0.433 336 D N 2.179 122.578 120.400 -0.002 0.000 2.484 336 D HA 0.090 4.731 4.640 0.002 0.000 0.223 336 D C -1.128 175.171 176.300 -0.001 0.000 1.350 336 D CA -0.083 53.921 54.000 0.007 0.000 0.940 336 D CB -0.171 40.641 40.800 0.019 0.000 1.525 336 D HN 0.509 nan 8.370 nan 0.000 0.504 337 L N 1.818 123.030 121.223 -0.018 0.000 2.966 337 L HA 0.581 4.922 4.340 0.002 0.000 0.262 337 L C 0.810 177.656 176.870 -0.040 0.000 1.165 337 L CA -0.017 54.801 54.840 -0.038 0.000 0.978 337 L CB 0.691 42.708 42.059 -0.071 0.000 1.337 337 L HN 0.439 nan 8.230 nan 0.000 0.563 338 G N 1.029 109.823 108.800 -0.009 0.000 2.404 338 G HA2 0.118 4.079 3.960 0.002 0.000 0.289 338 G HA3 0.118 4.079 3.960 0.002 0.000 0.289 338 G C -0.146 174.810 174.900 0.093 0.000 1.074 338 G CA 0.136 45.252 45.100 0.026 0.000 1.210 338 G HN 0.468 nan 8.290 nan 0.000 0.434 339 D N 0.743 121.254 120.400 0.185 0.000 3.217 339 D HA -0.289 4.352 4.640 0.002 0.000 0.191 339 D C 1.235 177.608 176.300 0.121 0.000 1.359 339 D CA 1.716 55.846 54.000 0.216 0.000 1.042 339 D CB -0.682 40.216 40.800 0.164 0.000 0.593 339 D HN 0.763 nan 8.370 nan 0.000 0.656 340 A N -0.947 121.929 122.820 0.092 0.000 3.847 340 A HA 0.666 4.987 4.320 0.002 0.000 0.152 340 A C 1.281 178.898 177.584 0.055 0.000 1.527 340 A CA 0.936 53.012 52.037 0.065 0.000 1.022 340 A CB 0.283 19.314 19.000 0.053 0.000 1.715 340 A HN 0.620 nan 8.150 nan 0.000 0.650 341 G N -1.411 107.412 108.800 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 -0.085 45.031 45.100 0.026 0.000 0.789 341 G HN 0.296 nan 8.290 nan 0.000 0.546 342 L N 1.645 122.876 121.223 0.013 0.000 2.534 342 L HA 0.466 4.807 4.340 0.002 0.000 0.271 342 L C 0.151 176.994 176.870 -0.044 0.000 1.178 342 L CA 0.201 55.039 54.840 -0.003 0.000 0.907 342 L CB 0.789 42.864 42.059 0.027 0.000 1.164 342 L HN -0.070 nan 8.230 nan 0.000 0.482 343 V N 3.378 123.229 119.914 -0.105 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 61.547 62.300 -0.217 0.000 0.990 343 V CB 1.924 33.668 31.823 -0.132 0.000 1.039 343 V HN 0.845 nan 8.190 nan 0.000 0.430 344 E N 2.871 122.732 120.200 -0.565 0.000 4.395 344 E HA -0.210 4.141 4.350 0.002 0.000 0.190 344 E C -0.342 176.057 176.600 -0.335 0.000 1.926 344 E CA 1.065 57.162 56.400 -0.504 0.000 1.001 344 E CB -0.236 29.321 29.700 -0.237 0.000 1.026 344 E HN 0.913 nan 8.360 nan 0.000 0.337 345 E N 4.251 124.271 120.200 -0.300 0.000 2.129 345 E HA 0.073 4.424 4.350 0.002 0.000 0.283 345 E C 0.696 177.349 176.600 0.088 0.000 1.080 345 E CA -0.632 55.830 56.400 0.103 0.000 0.867 345 E CB 0.476 30.467 29.700 0.484 0.000 1.056 345 E HN 0.290 nan 8.360 nan 0.000 0.404 346 R N 4.447 124.968 120.500 0.036 0.000 2.490 346 R HA 0.123 4.464 4.340 0.002 0.000 0.280 346 R C -0.140 176.185 176.300 0.042 0.000 1.077 346 R CA -0.538 55.579 56.100 0.028 0.000 1.065 346 R CB 0.457 30.759 30.300 0.003 0.000 1.003 346 R HN 0.393 nan 8.270 nan 0.000 0.470 347 K N -0.168 120.253 120.400 0.036 0.000 3.193 347 K HA -0.196 4.125 4.320 0.002 0.000 0.294 347 K C 0.613 177.236 176.600 0.037 0.000 1.185 347 K CA 1.530 57.837 56.287 0.033 0.000 0.866 347 K CB -2.197 30.316 32.500 0.022 0.000 1.227 347 K HN 0.877 nan 8.250 nan 0.000 0.467 348 I N -4.352 116.248 120.570 0.050 0.000 2.886 348 I HA 0.345 4.516 4.170 0.002 0.000 0.299 348 I C 1.912 178.051 176.117 0.037 0.000 1.044 348 I CA 0.265 61.590 61.300 0.042 0.000 1.310 348 I CB 1.533 39.561 38.000 0.046 0.000 1.441 348 I HN 0.184 nan 8.210 nan 0.000 0.578 349 S N 3.101 118.818 115.700 0.028 0.000 4.158 349 S HA -0.206 4.265 4.470 0.002 0.000 0.535 349 S C 0.383 174.997 174.600 0.024 0.000 1.843 349 S CA 1.947 60.162 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 2.314 nan 8.310 nan 0.000 0.454 350 G N -1.151 107.666 108.800 0.028 0.000 2.328 350 G HA2 0.481 4.442 3.960 0.002 0.000 0.295 350 G HA3 0.481 4.442 3.960 0.002 0.000 0.295 350 G C -0.370 174.546 174.900 0.027 0.000 1.413 350 G CA 0.657 45.772 45.100 0.025 0.000 0.817 350 G HN 0.930 nan 8.290 nan 0.000 0.546 351 D N -0.909 119.505 120.400 0.023 0.000 4.520 351 D HA -0.198 4.443 4.640 0.002 0.000 0.212 351 D C 0.805 177.120 176.300 0.025 0.000 0.773 351 D CA 2.583 56.597 54.000 0.023 0.000 1.822 351 D CB -1.096 39.718 40.800 0.024 0.000 1.073 351 D HN 0.863 nan 8.370 nan 0.000 0.411 352 S N -0.334 115.386 115.700 0.032 0.000 2.541 352 S HA 0.693 5.164 4.470 0.002 0.000 0.280 352 S C -0.830 173.803 174.600 0.055 0.000 1.112 352 S CA -0.928 57.294 58.200 0.037 0.000 0.925 352 S CB 1.805 65.026 63.200 0.036 0.000 1.067 352 S HN 0.368 nan 8.310 nan 0.000 0.479 353 M N 2.680 122.314 119.600 0.058 0.000 2.190 353 M HA 0.744 5.225 4.480 0.002 0.000 0.312 353 M C -1.471 174.873 176.300 0.073 0.000 0.990 353 M CA -0.836 54.524 55.300 0.099 0.000 0.927 353 M CB 0.555 33.215 32.600 0.100 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 0.141 0.000 2.637 354 I HA 0.728 4.899 4.170 0.002 0.000 0.285 354 I C -2.378 173.861 176.117 0.203 0.000 1.222 354 I CA -0.507 60.836 61.300 0.072 0.000 1.067 354 I CB 1.534 39.570 38.000 0.061 0.000 1.279 354 I HN 0.687 nan 8.210 nan 0.000 0.441 355 F N 7.455 127.430 119.950 0.042 0.000 2.622 355 F HA 0.716 5.244 4.527 0.002 0.000 0.318 355 F C -0.951 174.878 175.800 0.048 0.000 1.135 355 F CA -1.186 56.837 58.000 0.038 0.000 1.015 355 F CB 0.402 39.415 39.000 0.021 0.000 1.275 355 F HN 0.364 nan 8.300 nan 0.000 0.457 356 V N 1.966 121.956 119.914 0.127 0.000 3.214 356 V HA 0.504 4.625 4.120 0.002 0.000 0.306 356 V C 0.351 176.513 176.094 0.113 0.000 1.078 356 V CA -0.420 61.921 62.300 0.068 0.000 1.077 356 V CB 1.272 33.160 31.823 0.108 0.000 1.121 356 V HN 1.002 nan 8.190 nan 0.000 0.468 357 E N 2.062 122.304 120.200 0.070 0.000 2.455 357 E HA 0.114 4.465 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 -0.089 56.357 56.400 0.077 0.000 1.013 357 E CB 0.300 30.034 29.700 0.056 0.000 0.978 357 E HN 0.806 nan 8.360 nan 0.000 0.479 358 E N -0.500 119.731 120.200 0.052 0.000 2.316 358 E HA 0.255 4.606 4.350 0.002 0.000 0.254 358 E C -1.982 174.621 176.600 0.005 0.000 0.902 358 E CA -0.523 55.879 56.400 0.003 0.000 0.801 358 E CB 1.077 30.770 29.700 -0.011 0.000 1.270 358 E HN 0.550 nan 8.360 nan 0.000 0.414 359 C N 7.202 126.514 119.300 0.019 0.000 2.492 359 C HA 0.408 4.869 4.460 0.002 0.000 0.284 359 C C -0.174 174.863 174.990 0.078 0.000 1.082 359 C CA -0.779 58.280 59.018 0.069 0.000 1.555 359 C CB -0.967 26.844 27.740 0.119 0.000 1.798 359 C HN 0.831 nan 8.230 nan 0.000 0.413 360 K N 4.898 125.291 120.400 -0.012 0.000 2.475 360 K HA -0.152 4.169 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 0.036 32.535 32.500 -0.002 0.000 0.774 360 K HN 0.984 nan 8.250 nan 0.000 0.475 361 H N 2.343 121.417 119.070 0.008 0.000 3.212 361 H HA 0.096 4.653 4.556 0.002 0.000 0.306 361 H C -2.645 172.686 175.328 0.004 0.000 1.198 361 H CA -1.486 54.565 56.048 0.005 0.000 1.532 361 H CB 0.481 30.245 29.762 0.003 0.000 2.133 361 H HN 0.344 nan 8.280 nan 0.000 0.395 362 P HA -0.223 nan 4.420 nan 0.000 0.212 362 P C 0.767 178.080 177.300 0.020 0.000 1.128 362 P CA 1.574 64.686 63.100 0.020 0.000 0.961 362 P CB 0.387 32.105 31.700 0.030 0.000 0.782 363 K N -2.022 118.408 120.400 0.050 0.000 2.520 363 K HA 0.495 4.816 4.320 0.002 0.000 0.256 363 K C 0.503 177.144 176.600 0.067 0.000 1.033 363 K CA 0.053 56.366 56.287 0.043 0.000 1.007 363 K CB 0.025 32.544 32.500 0.031 0.000 1.330 363 K HN 0.164 nan 8.250 nan 0.000 0.507 364 A N -0.709 122.137 122.820 0.043 0.000 2.930 364 A HA -0.145 4.176 4.320 0.002 0.000 0.273 364 A C 0.169 177.778 177.584 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 -2.384 117.544 119.914 0.023 0.000 2.994 365 V HA 0.969 5.090 4.120 0.002 0.000 0.318 365 V C 0.599 176.697 176.094 0.007 0.000 1.085 365 V CA 0.062 62.368 62.300 0.011 0.000 0.998 365 V CB 1.588 33.405 31.823 -0.010 0.000 1.063 365 V HN 1.460 nan 8.190 nan 0.000 0.447 366 T N 0.436 114.995 114.554 0.008 0.000 2.771 366 T HA 0.689 5.040 4.350 0.002 0.000 0.290 366 T C -0.182 174.517 174.700 -0.001 0.000 1.005 366 T CA -0.451 61.654 62.100 0.008 0.000 0.944 366 T CB 1.087 69.967 68.868 0.020 0.000 1.147 366 T HN 1.293 nan 8.240 nan 0.000 0.534 367 M N 2.553 122.152 119.600 -0.002 0.000 2.400 367 M HA 0.459 4.940 4.480 0.002 0.000 0.192 367 M C -2.242 174.052 176.300 -0.010 0.000 0.977 367 M CA -1.323 53.971 55.300 -0.010 0.000 0.965 367 M CB 0.564 33.158 32.600 -0.010 0.000 2.816 367 M HN 0.867 nan 8.290 nan 0.000 0.413 368 L N 2.698 123.912 121.223 -0.015 0.000 2.612 368 L HA 0.927 5.268 4.340 0.002 0.000 0.256 368 L C -1.975 174.879 176.870 -0.028 0.000 0.949 368 L CA -0.720 54.111 54.840 -0.015 0.000 0.867 368 L CB 1.182 43.239 42.059 -0.003 0.000 1.417 368 L HN 0.680 nan 8.230 nan 0.000 0.414 369 I N 1.047 121.600 120.570 -0.028 0.000 3.229 369 I HA 0.475 4.646 4.170 0.002 0.000 0.313 369 I C 1.366 177.467 176.117 -0.027 0.000 1.317 369 I CA -0.396 60.880 61.300 -0.039 0.000 0.940 369 I CB 2.025 39.994 38.000 -0.051 0.000 1.315 369 I HN 0.859 nan 8.210 nan 0.000 0.484 370 R N 2.320 122.802 120.500 -0.030 0.000 2.133 370 R HA -0.132 4.209 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 2.240 58.329 56.100 -0.018 0.000 0.971 370 R CB -0.914 29.374 30.300 -0.020 0.000 0.866 370 R HN 1.027 nan 8.270 nan 0.000 0.447 371 G N -0.220 108.570 108.800 -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 1.830 46.922 45.100 -0.013 0.000 1.351 371 G HN 0.550 nan 8.290 nan 0.000 0.902 372 T N -0.887 113.666 114.554 -0.003 0.000 2.841 372 T HA 0.588 4.939 4.350 0.002 0.000 0.296 372 T C -0.244 174.461 174.700 0.009 0.000 1.166 372 T CA 0.009 62.111 62.100 0.003 0.000 1.007 372 T CB 1.681 70.551 68.868 0.005 0.000 1.253 372 T HN 0.569 nan 8.240 nan 0.000 0.511 373 T N 1.292 115.856 114.554 0.018 0.000 2.898 373 T HA 0.175 4.526 4.350 0.002 0.000 0.301 373 T C 1.494 176.216 174.700 0.037 0.000 1.049 373 T CA -0.492 61.626 62.100 0.029 0.000 1.095 373 T CB 0.937 69.828 68.868 0.038 0.000 0.976 373 T HN 0.799 nan 8.240 nan 0.000 0.539 374 E N 0.923 121.148 120.200 0.042 0.000 2.160 374 E HA -0.377 3.974 4.350 0.002 0.000 0.237 374 E C 1.551 178.127 176.600 -0.041 0.000 1.069 374 E CA 2.381 58.787 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 -1.055 118.017 119.070 0.003 0.000 2.357 375 H HA -0.054 4.503 4.556 0.002 0.000 0.301 375 H C 1.971 177.300 175.328 0.002 0.000 1.082 375 H CA 1.288 57.338 56.048 0.003 0.000 1.342 375 H CB -0.214 29.550 29.762 0.003 0.000 1.389 375 H HN 0.171 nan 8.280 nan 0.000 0.511 376 V N 0.049 120.027 119.914 0.108 0.000 2.548 376 V HA -0.117 4.004 4.120 0.002 0.000 0.249 376 V C 1.954 178.063 176.094 0.024 0.000 1.055 376 V CA 1.392 63.726 62.300 0.056 0.000 1.065 376 V CB -0.372 31.478 31.823 0.045 0.000 0.681 376 V HN 0.357 nan 8.190 nan 0.000 0.462 377 I N 0.289 120.867 120.570 0.013 0.000 2.480 377 I HA 0.028 4.199 4.170 0.002 0.000 0.251 377 I C 2.196 178.298 176.117 -0.024 0.000 1.124 377 I CA 1.797 63.094 61.300 -0.005 0.000 1.444 377 I CB -0.339 37.657 38.000 -0.006 0.000 1.098 377 I HN 0.464 nan 8.210 nan 0.000 0.428 378 E N 0.881 121.050 120.200 -0.051 0.000 2.086 378 E HA -0.290 4.061 4.350 0.002 0.000 0.205 378 E C 2.023 178.596 176.600 -0.045 0.000 1.027 378 E CA 2.057 58.412 56.400 -0.075 0.000 0.830 378 E CB -0.166 29.444 29.700 -0.151 0.000 0.751 378 E HN 0.442 nan 8.360 nan 0.000 0.456 379 E N -0.423 119.759 120.200 -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 1.506 57.898 56.400 -0.015 0.000 0.801 379 E CB -0.423 29.275 29.700 -0.003 0.000 0.750 379 E HN 0.456 nan 8.360 nan 0.000 0.452 380 V N -0.677 119.233 119.914 -0.008 0.000 2.667 380 V HA 0.018 4.139 4.120 0.002 0.000 0.252 380 V C 2.322 178.411 176.094 -0.010 0.000 1.065 380 V CA 1.438 63.735 62.300 -0.006 0.000 1.083 380 V CB -0.980 30.841 31.823 -0.004 0.000 0.692 380 V HN 0.119 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 -0.142 4.179 4.320 0.002 0.000 0.216 381 A C 2.499 180.075 177.584 -0.014 0.000 1.181 381 A CA 1.935 53.963 52.037 -0.015 0.000 0.620 381 A CB -0.497 18.491 19.000 -0.020 0.000 0.819 381 A HN 0.721 nan 8.150 nan 0.000 0.442 382 R N -0.571 119.919 120.500 -0.016 0.000 2.062 382 R HA 0.154 4.495 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 1.340 57.432 56.100 -0.013 0.000 0.966 382 R CB -0.865 29.426 30.300 -0.015 0.000 0.861 382 R HN 0.267 nan 8.270 nan 0.000 0.433 383 A N 1.653 124.468 122.820 -0.008 0.000 1.940 383 A HA -0.116 4.205 4.320 0.002 0.000 0.219 383 A C 2.347 179.928 177.584 -0.005 0.000 1.176 383 A CA 1.680 53.714 52.037 -0.005 0.000 0.631 383 A CB -0.694 18.304 19.000 -0.004 0.000 0.814 383 A HN 0.243 nan 8.150 nan 0.000 0.446 384 V N 0.058 119.968 119.914 -0.006 0.000 2.667 384 V HA -0.150 3.971 4.120 0.002 0.000 0.252 384 V C 2.063 178.153 176.094 -0.006 0.000 1.065 384 V CA 2.544 64.840 62.300 -0.007 0.000 1.083 384 V CB -0.346 31.472 31.823 -0.008 0.000 0.692 384 V HN 0.663 nan 8.190 nan 0.000 0.468 385 D N -0.211 120.185 120.400 -0.007 0.000 2.137 385 D HA -0.172 4.469 4.640 0.002 0.000 0.202 385 D C 1.842 178.140 176.300 -0.004 0.000 0.970 385 D CA 1.511 55.508 54.000 -0.006 0.000 0.837 385 D CB -0.052 40.744 40.800 -0.007 0.000 0.981 385 D HN 0.607 nan 8.370 nan 0.000 0.475 386 D N -0.367 120.030 120.400 -0.004 0.000 2.221 386 D HA -0.090 4.551 4.640 0.002 0.000 0.204 386 D C 1.863 178.162 176.300 -0.002 0.000 0.982 386 D CA 1.391 55.389 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 -0.392 122.426 122.820 -0.003 0.000 1.929 387 A HA -0.050 4.271 4.320 0.002 0.000 0.216 387 A C 2.327 179.909 177.584 -0.003 0.000 1.176 387 A CA 1.156 53.192 52.037 -0.003 0.000 0.628 387 A CB -0.684 18.314 19.000 -0.003 0.000 0.816 387 A HN 0.249 nan 8.150 nan 0.000 0.444 388 V N -0.481 119.431 119.914 -0.004 0.000 2.719 388 V HA 0.027 4.148 4.120 0.002 0.000 0.252 388 V C 2.256 178.349 176.094 -0.003 0.000 1.065 388 V CA 1.987 64.285 62.300 -0.004 0.000 1.086 388 V CB -0.223 31.597 31.823 -0.005 0.000 0.700 388 V HN 0.534 nan 8.190 nan 0.000 0.467 389 G N -0.314 108.485 108.800 -0.002 0.000 2.408 389 G HA2 -0.115 3.846 3.960 0.002 0.000 0.213 389 G HA3 -0.115 3.846 3.960 0.002 0.000 0.213 389 G C 1.668 176.568 174.900 -0.001 0.000 1.177 389 G CA 1.107 46.206 45.100 -0.001 0.000 0.802 389 G HN 0.589 nan 8.290 nan 0.000 0.533 390 V N -0.426 119.488 119.914 -0.000 0.000 2.407 390 V HA -0.119 4.002 4.120 0.002 0.000 0.248 390 V C 2.614 178.709 176.094 0.001 0.000 1.055 390 V CA 1.798 64.098 62.300 0.001 0.000 1.049 390 V CB -0.817 31.007 31.823 0.002 0.000 0.662 390 V HN 0.112 nan 8.190 nan 0.000 0.455 391 V N 1.866 121.780 119.914 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 2.056 64.356 62.300 0.000 0.000 1.064 391 V CB -1.465 30.358 31.823 -0.000 0.000 0.675 391 V HN 0.658 nan 8.190 nan 0.000 0.461 392 G N -1.161 107.638 108.800 -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 1.686 176.586 174.900 0.000 0.000 1.146 392 G CA 1.341 46.441 45.100 -0.000 0.000 0.769 392 G HN 0.547 nan 8.290 nan 0.000 0.547 393 C N 0.378 119.678 119.300 0.000 0.000 2.466 393 C HA 0.045 4.506 4.460 0.002 0.000 0.278 393 C C 3.167 178.157 174.990 0.001 0.000 1.288 393 C CA 1.496 60.515 59.018 0.001 0.000 1.722 393 C CB -0.769 26.972 27.740 0.001 0.000 2.017 393 C HN 0.428 nan 8.230 nan 0.000 0.488 394 T N 2.392 116.947 114.554 0.001 0.000 3.043 394 T HA -0.025 4.326 4.350 0.002 0.000 0.263 394 T C 1.473 176.173 174.700 0.001 0.000 1.094 394 T CA 1.079 63.180 62.100 0.002 0.000 1.127 394 T CB -0.362 68.507 68.868 0.002 0.000 0.905 394 T HN 0.625 nan 8.240 nan 0.000 0.490 395 I N 0.663 121.233 120.570 0.001 0.000 2.502 395 I HA -0.028 4.143 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 0.725 62.025 61.300 0.001 0.000 1.430 395 I CB -0.856 37.144 38.000 0.001 0.000 1.086 395 I HN -0.019 nan 8.210 nan 0.000 0.440 396 E N 2.400 122.601 120.200 0.001 0.000 2.391 396 E HA 0.049 4.400 4.350 0.002 0.000 0.255 396 E C 0.157 176.758 176.600 0.001 0.000 1.187 396 E CA -0.272 56.129 56.400 0.001 0.000 0.941 396 E CB 0.335 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 0.607 121.007 120.400 0.001 0.000 2.349 397 D HA 0.142 4.783 4.640 0.002 0.000 0.239 397 D C 0.569 176.870 176.300 0.001 0.000 1.315 397 D CA 0.527 54.528 54.000 0.001 0.000 0.937 397 D CB 0.460 41.261 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 -0.202 3.759 3.960 0.002 0.000 0.220 398 G HA3 -0.202 3.759 3.960 0.002 0.000 0.220 398 G C 0.030 174.931 174.900 0.001 0.000 0.990 398 G CA 0.339 45.440 45.100 0.001 0.000 0.646 398 G HN 0.892 nan 8.290 nan 0.000 0.517 399 R N -0.386 120.115 120.500 0.002 0.000 2.651 399 R HA 0.862 5.203 4.340 0.002 0.000 0.278 399 R C -0.662 175.640 176.300 0.004 0.000 1.010 399 R CA -0.883 55.219 56.100 0.003 0.000 0.896 399 R CB 1.731 32.032 30.300 0.003 0.000 1.211 399 R HN 0.893 nan 8.270 nan 0.000 0.456 400 I N 1.483 122.056 120.570 0.005 0.000 2.654 400 I HA 0.652 4.823 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 -0.769 60.535 61.300 0.006 0.000 1.088 400 I CB 1.607 39.610 38.000 0.005 0.000 1.316 400 I HN 0.634 nan 8.210 nan 0.000 0.448 401 V N 5.464 125.384 119.914 0.010 0.000 2.848 401 V HA 0.291 4.412 4.120 0.002 0.000 0.252 401 V C -0.809 175.293 176.094 0.014 0.000 1.760 401 V CA -0.312 61.996 62.300 0.013 0.000 0.901 401 V CB 2.216 34.048 31.823 0.015 0.000 1.324 401 V HN 0.826 nan 8.190 nan 0.000 0.464 402 S N 4.569 120.279 115.700 0.018 0.000 2.549 402 S HA 0.667 5.138 4.470 0.002 0.000 0.279 402 S C 0.442 175.053 174.600 0.017 0.000 1.321 402 S CA 0.307 58.517 58.200 0.018 0.000 1.054 402 S CB 1.292 64.505 63.200 0.022 0.000 0.899 402 S HN 1.448 nan 8.310 nan 0.000 0.497 403 G N 0.662 109.469 108.800 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 0.419 175.324 174.900 0.008 0.000 1.217 403 G CA -0.237 44.869 45.100 0.010 0.000 0.989 403 G HN 1.124 nan 8.290 nan 0.000 0.490 404 G N -0.750 108.053 108.800 0.005 0.000 2.622 404 G HA2 0.308 4.269 3.960 0.002 0.000 0.272 404 G HA3 0.308 4.269 3.960 0.002 0.000 0.272 404 G C 1.267 176.167 174.900 0.000 0.000 1.308 404 G CA 0.922 46.023 45.100 0.001 0.000 0.919 404 G HN 2.558 nan 8.290 nan 0.000 0.565 405 G N -1.936 106.864 108.800 -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 1.558 176.452 174.900 -0.011 0.000 1.022 405 G CA 1.758 46.858 45.100 0.000 0.000 0.961 405 G HN 2.915 nan 8.290 nan 0.000 0.510 406 S N -4.107 111.580 115.700 -0.022 0.000 3.358 406 S HA -0.351 4.120 4.470 0.002 0.000 0.309 406 S C 2.102 176.661 174.600 -0.068 0.000 1.247 406 S CA 2.451 60.624 58.200 -0.046 0.000 0.961 406 S CB -2.667 60.501 63.200 -0.054 0.000 1.074 406 S HN 2.452 nan 8.310 nan 0.000 0.625 407 T N -1.280 113.252 114.554 -0.037 0.000 2.869 407 T HA -0.153 4.198 4.350 0.002 0.000 0.270 407 T C 1.396 176.068 174.700 -0.047 0.000 1.082 407 T CA 1.409 63.492 62.100 -0.028 0.000 1.123 407 T CB -0.511 68.362 68.868 0.009 0.000 0.856 407 T HN 0.789 nan 8.240 nan 0.000 0.499 408 E N 0.503 120.677 120.200 -0.043 0.000 2.051 408 E HA -0.080 4.271 4.350 0.002 0.000 0.189 408 E C 2.295 178.858 176.600 -0.062 0.000 0.979 408 E CA 0.826 57.204 56.400 -0.036 0.000 0.803 408 E CB -0.232 29.455 29.700 -0.022 0.000 0.761 408 E HN 0.335 nan 8.360 nan 0.000 0.451 409 V N 1.501 121.364 119.914 -0.086 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 -0.130 0.000 1.068 409 V CA 2.268 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 0.301 nan 8.190 nan 0.000 0.455 410 E N -0.551 119.515 120.200 -0.222 0.000 2.460 410 E HA 0.059 4.410 4.350 0.002 0.000 0.200 410 E C 1.999 178.555 176.600 -0.073 0.000 1.011 410 E CA 0.382 56.632 56.400 -0.251 0.000 0.912 410 E CB -0.014 29.185 29.700 -0.835 0.000 0.953 410 E HN 0.606 nan 8.360 nan 0.000 0.494 411 L N 1.248 122.441 121.223 -0.050 0.000 2.083 411 L HA -0.105 4.236 4.340 0.002 0.000 0.209 411 L C 1.862 178.743 176.870 0.017 0.000 1.083 411 L CA 2.215 57.062 54.840 0.012 0.000 0.752 411 L CB -1.323 40.740 42.059 0.007 0.000 0.899 411 L HN -0.030 nan 8.230 nan 0.000 0.433 412 S N 1.445 117.143 115.700 -0.002 0.000 2.428 412 S HA -0.197 4.274 4.470 0.002 0.000 0.230 412 S C 2.001 176.612 174.600 0.019 0.000 1.014 412 S CA 1.338 59.544 58.200 0.010 0.000 0.957 412 S CB -0.773 62.421 63.200 -0.010 0.000 0.784 412 S HN 0.682 nan 8.310 nan 0.000 0.499 413 M N 2.369 121.976 119.600 0.011 0.000 2.296 413 M HA 0.207 4.688 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 1.763 57.081 55.300 0.030 0.000 1.109 413 M CB -0.755 31.864 32.600 0.032 0.000 1.396 413 M HN 0.176 nan 8.290 nan 0.000 0.430 414 K N 0.799 121.240 120.400 0.068 0.000 2.097 414 K HA -0.001 4.320 4.320 0.002 0.000 0.205 414 K C 1.533 178.192 176.600 0.100 0.000 1.050 414 K CA 1.463 57.801 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 1.245 122.515 121.223 0.078 0.000 2.093 415 L HA 0.061 4.402 4.340 0.002 0.000 0.208 415 L C 2.578 179.518 176.870 0.116 0.000 1.085 415 L CA 1.643 56.535 54.840 0.088 0.000 0.755 415 L CB -0.963 41.133 42.059 0.061 0.000 0.904 415 L HN 0.288 nan 8.230 nan 0.000 0.435 416 R N -0.281 120.269 120.500 0.083 0.000 2.115 416 R HA -0.167 4.174 4.340 0.002 0.000 0.226 416 R C 2.143 178.486 176.300 0.072 0.000 1.100 416 R CA 1.065 57.207 56.100 0.069 0.000 0.980 416 R CB 0.182 30.506 30.300 0.041 0.000 0.875 416 R HN 0.327 nan 8.270 nan 0.000 0.445 417 E N -0.391 119.858 120.200 0.081 0.000 2.072 417 E HA -0.214 4.137 4.350 0.002 0.000 0.190 417 E C 1.592 178.235 176.600 0.072 0.000 0.982 417 E CA 1.094 57.534 56.400 0.066 0.000 0.803 417 E CB -0.391 29.351 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 -0.109 4.441 4.550 0.002 0.000 0.291 418 Y C 1.833 177.741 175.900 0.014 0.000 1.143 418 Y CA 1.149 59.257 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 -0.096 122.767 122.820 0.072 0.000 2.234 419 A HA -0.228 4.093 4.320 0.002 0.000 0.216 419 A C 1.961 179.497 177.584 -0.081 0.000 1.167 419 A CA 1.568 53.619 52.037 0.022 0.000 0.698 419 A CB -0.757 18.274 19.000 0.052 0.000 0.779 419 A HN 0.603 nan 8.150 nan 0.000 0.475 420 E N 0.351 120.470 120.200 -0.135 0.000 2.118 420 E HA -0.054 4.297 4.350 0.002 0.000 0.195 420 E C 1.298 177.781 176.600 -0.196 0.000 0.992 420 E CA 0.810 57.127 56.400 -0.137 0.000 0.804 420 E CB -0.459 29.161 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 0.816 175.617 174.900 -0.166 0.000 1.140 421 G CA -0.170 44.718 45.100 -0.354 0.000 1.088 421 G HN 0.396 nan 8.290 nan 0.000 0.431 422 I N 1.885 122.398 120.570 -0.096 0.000 2.315 422 I HA -0.125 4.046 4.170 0.002 0.000 0.251 422 I C 0.656 176.765 176.117 -0.013 0.000 1.125 422 I CA 1.020 62.294 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 0.326 116.023 115.700 -0.005 0.000 2.596 423 S HA 0.664 5.135 4.470 0.002 0.000 0.318 423 S C -0.063 174.567 174.600 0.051 0.000 1.097 423 S CA -0.294 57.920 58.200 0.023 0.000 1.080 423 S CB 1.621 64.833 63.200 0.019 0.000 0.991 423 S HN 0.426 nan 8.310 nan 0.000 0.471 424 G N 2.187 111.022 108.800 0.058 0.000 3.846 424 G HA2 0.478 4.439 3.960 0.002 0.000 0.281 424 G HA3 0.478 4.439 3.960 0.002 0.000 0.281 424 G C -0.037 174.899 174.900 0.060 0.000 1.384 424 G CA -0.338 44.804 45.100 0.070 0.000 0.641 424 G HN 0.647 nan 8.290 nan 0.000 0.458 425 R N -0.009 120.520 120.500 0.049 0.000 2.376 425 R HA -0.249 4.092 4.340 0.002 0.000 0.082 425 R C 0.772 177.097 176.300 0.041 0.000 0.917 425 R CA 2.756 58.885 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 0.592 nan 8.270 nan 0.000 0.695 426 E N -1.744 118.482 120.200 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 -0.947 28.771 29.700 0.030 0.000 2.946 426 E HN 0.353 nan 8.360 nan 0.000 1.059 427 Q N 1.261 121.088 119.800 0.045 0.000 2.268 427 Q HA -0.005 4.336 4.340 0.002 0.000 0.210 427 Q C 0.529 176.565 176.000 0.059 0.000 0.988 427 Q CA 1.854 57.687 55.803 0.049 0.000 0.883 427 Q CB -0.394 28.378 28.738 0.057 0.000 0.911 427 Q HN 0.361 nan 8.270 nan 0.000 0.430 428 L N -1.560 119.704 121.223 0.067 0.000 3.632 428 L HA -0.313 4.028 4.340 0.002 0.000 0.510 428 L C 0.778 177.704 176.870 0.094 0.000 1.299 428 L CA 0.065 54.954 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 -0.557 122.328 122.820 0.109 0.000 2.186 429 A HA -0.045 4.276 4.320 0.002 0.000 0.219 429 A C 1.780 179.456 177.584 0.153 0.000 1.159 429 A CA 1.711 53.833 52.037 0.142 0.000 0.680 429 A CB -0.221 18.884 19.000 0.175 0.000 0.787 429 A HN 0.494 nan 8.150 nan 0.000 0.467 430 V N 0.142 120.122 119.914 0.110 0.000 2.358 430 V HA -0.213 3.908 4.120 0.002 0.000 0.246 430 V C 2.629 178.783 176.094 0.099 0.000 1.047 430 V CA 2.063 64.396 62.300 0.054 0.000 1.035 430 V CB -0.854 31.007 31.823 0.063 0.000 0.658 430 V HN 0.744 nan 8.190 nan 0.000 0.452 431 R N 1.079 121.643 120.500 0.107 0.000 2.062 431 R HA -0.030 4.311 4.340 0.002 0.000 0.226 431 R C 2.297 178.645 176.300 0.080 0.000 1.125 431 R CA 1.620 57.777 56.100 0.096 0.000 0.966 431 R CB -0.545 29.804 30.300 0.082 0.000 0.861 431 R HN 0.412 nan 8.270 nan 0.000 0.433 432 A N 0.660 123.529 122.820 0.082 0.000 1.978 432 A HA -0.196 4.125 4.320 0.002 0.000 0.220 432 A C 1.993 179.600 177.584 0.039 0.000 1.170 432 A CA 1.362 53.433 52.037 0.057 0.000 0.636 432 A CB -0.781 18.262 19.000 0.072 0.000 0.810 432 A HN 0.557 nan 8.150 nan 0.000 0.448 433 F N 0.615 120.522 119.950 -0.071 0.000 2.128 433 F HA 0.076 4.604 4.527 0.002 0.000 0.295 433 F C 2.513 178.235 175.800 -0.131 0.000 1.100 433 F CA 1.097 59.005 58.000 -0.154 0.000 1.260 433 F CB -0.354 38.418 39.000 -0.380 0.000 1.009 433 F HN 0.252 nan 8.300 nan 0.000 0.476 434 A N 0.188 123.094 122.820 0.144 0.000 1.927 434 A HA -0.341 3.980 4.320 0.002 0.000 0.220 434 A C 1.967 179.514 177.584 -0.063 0.000 1.185 434 A CA 2.273 54.354 52.037 0.073 0.000 0.639 434 A CB -1.402 17.647 19.000 0.082 0.000 0.820 434 A HN 0.548 nan 8.150 nan 0.000 0.451 435 D N -0.105 120.256 120.400 -0.065 0.000 2.149 435 D HA -0.134 4.507 4.640 0.002 0.000 0.194 435 D C 1.960 178.173 176.300 -0.145 0.000 1.001 435 D CA 1.999 55.950 54.000 -0.080 0.000 0.849 435 D CB -0.306 40.461 40.800 -0.055 0.000 0.939 435 D HN 0.383 nan 8.370 nan 0.000 0.449 436 A N 0.068 122.730 122.820 -0.264 0.000 1.897 436 A HA -0.011 4.310 4.320 0.002 0.000 0.215 436 A C 2.512 179.905 177.584 -0.319 0.000 1.181 436 A CA 0.801 52.638 52.037 -0.333 0.000 0.620 436 A CB -0.816 17.874 19.000 -0.517 0.000 0.821 436 A HN 0.376 nan 8.150 nan 0.000 0.443 437 L N -0.898 120.106 121.223 -0.364 0.000 2.353 437 L HA -0.181 4.160 4.340 0.002 0.000 0.220 437 L C 2.321 179.127 176.870 -0.106 0.000 1.133 437 L CA 1.270 55.999 54.840 -0.184 0.000 0.798 437 L CB -0.215 41.819 42.059 -0.041 0.000 0.922 437 L HN 0.486 nan 8.230 nan 0.000 0.445 438 E N -1.073 119.062 120.200 -0.109 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 -0.077 0.000 0.973 438 E CA 0.814 57.168 56.400 -0.077 0.000 0.851 438 E CB 0.291 29.953 29.700 -0.062 0.000 0.804 438 E HN 0.381 nan 8.360 nan 0.000 0.477 439 V N -0.711 119.146 119.914 -0.094 0.000 2.719 439 V HA -0.111 4.010 4.120 0.002 0.000 0.252 439 V C 1.847 177.898 176.094 -0.072 0.000 1.065 439 V CA 0.823 63.076 62.300 -0.079 0.000 1.086 439 V CB -0.326 31.446 31.823 -0.085 0.000 0.700 439 V HN 0.124 nan 8.190 nan 0.000 0.467 440 I N 1.345 121.863 120.570 -0.086 0.000 2.202 440 I HA -0.018 4.153 4.170 0.002 0.000 0.242 440 I C 0.309 176.400 176.117 -0.045 0.000 1.091 440 I CA 1.300 62.561 61.300 -0.066 0.000 1.368 440 I CB -2.813 35.144 38.000 -0.073 0.000 1.058 440 I HN 0.342 nan 8.210 nan 0.000 0.410 441 P HA -0.180 nan 4.420 nan 0.000 0.223 441 P C 1.526 178.807 177.300 -0.030 0.000 1.144 441 P CA 1.408 64.488 63.100 -0.034 0.000 0.783 441 P CB -0.102 31.574 31.700 -0.040 0.000 0.771 442 R N 0.694 121.173 120.500 -0.035 0.000 2.140 442 R HA -0.034 4.307 4.340 0.002 0.000 0.213 442 R C 2.188 178.473 176.300 -0.025 0.000 1.059 442 R CA 1.948 58.030 56.100 -0.029 0.000 1.000 442 R CB -1.927 28.353 30.300 -0.033 0.000 0.910 442 R HN 0.198 nan 8.270 nan 0.000 0.455 443 T N -0.560 113.977 114.554 -0.028 0.000 2.881 443 T HA -0.099 4.252 4.350 0.002 0.000 0.270 443 T C 1.804 176.495 174.700 -0.015 0.000 1.068 443 T CA 1.077 63.164 62.100 -0.022 0.000 1.131 443 T CB -0.370 68.483 68.868 -0.025 0.000 0.871 443 T HN 0.171 nan 8.240 nan 0.000 0.479 444 L N 1.766 122.980 121.223 -0.015 0.000 1.994 444 L HA 0.006 4.347 4.340 0.002 0.000 0.208 444 L C 2.919 179.785 176.870 -0.007 0.000 1.071 444 L CA 2.334 57.168 54.840 -0.009 0.000 0.745 444 L CB -1.770 40.283 42.059 -0.010 0.000 0.892 444 L HN 0.426 nan 8.230 nan 0.000 0.431 445 A N -0.349 122.466 122.820 -0.009 0.000 2.030 445 A HA -0.424 3.897 4.320 0.002 0.000 0.226 445 A C 1.685 179.268 177.584 -0.003 0.000 1.282 445 A CA 3.193 55.227 52.037 -0.006 0.000 0.691 445 A CB -0.675 18.319 19.000 -0.010 0.000 0.829 445 A HN 0.812 nan 8.150 nan 0.000 0.497 446 E N -3.984 116.214 120.200 -0.004 0.000 4.277 446 E HA -0.426 3.925 4.350 0.002 0.000 0.189 446 E C 1.066 177.664 176.600 -0.003 0.000 1.264 446 E CA 1.987 58.386 56.400 -0.002 0.000 2.321 446 E CB -1.446 28.255 29.700 0.001 0.000 1.841 446 E HN 0.627 nan 8.360 nan 0.000 0.373 447 N N -0.870 117.829 118.700 -0.001 0.000 2.707 447 N HA 0.272 5.013 4.740 0.002 0.000 0.330 447 N C 0.417 175.926 175.510 -0.002 0.000 0.667 447 N CA 2.576 55.624 53.050 -0.002 0.000 1.417 447 N CB 0.226 38.712 38.487 -0.000 0.000 1.416 447 N HN 0.864 nan 8.380 nan 0.000 1.551 448 A N -0.148 122.673 122.820 0.001 0.000 5.277 448 A HA -0.207 4.114 4.320 0.002 0.000 0.304 448 A C 1.621 179.202 177.584 -0.004 0.000 1.976 448 A CA 2.418 54.456 52.037 0.001 0.000 0.715 448 A CB -2.324 16.675 19.000 -0.002 0.000 1.275 448 A HN 0.817 nan 8.150 nan 0.000 0.367 449 G N -0.915 107.880 108.800 -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 0.510 175.406 174.900 -0.008 0.000 1.434 449 G CA 2.184 47.278 45.100 -0.010 0.000 0.800 449 G HN 1.966 nan 8.290 nan 0.000 0.702 450 L N -1.283 119.936 121.223 -0.008 0.000 2.505 450 L HA 0.466 4.807 4.340 0.002 0.000 0.259 450 L C -0.035 176.831 176.870 -0.008 0.000 0.952 450 L CA 0.283 55.119 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 0.660 nan 8.230 nan 0.000 0.409 451 D N 2.116 122.512 120.400 -0.007 0.000 3.845 451 D HA -0.145 4.496 4.640 0.002 0.000 0.144 451 D C -0.426 175.869 176.300 -0.010 0.000 0.889 451 D CA 2.410 56.406 54.000 -0.008 0.000 1.096 451 D CB -0.845 39.950 40.800 -0.009 0.000 0.515 451 D HN 1.405 nan 8.370 nan 0.000 0.525 452 A N -2.226 120.587 122.820 -0.011 0.000 3.269 452 A HA 0.556 4.877 4.320 0.002 0.000 0.296 452 A C 0.727 178.303 177.584 -0.014 0.000 1.061 452 A CA 0.531 52.560 52.037 -0.013 0.000 0.577 452 A CB -0.097 18.894 19.000 -0.014 0.000 1.557 452 A HN 1.346 nan 8.150 nan 0.000 0.712 453 I N -0.739 119.821 120.570 -0.016 0.000 4.063 453 I HA -0.235 3.936 4.170 0.002 0.000 0.156 453 I C 1.398 177.507 176.117 -0.014 0.000 1.137 453 I CA 2.189 63.479 61.300 -0.016 0.000 1.255 453 I CB -1.049 36.941 38.000 -0.016 0.000 1.568 453 I HN 1.015 nan 8.210 nan 0.000 0.223 454 E N 1.327 121.519 120.200 -0.013 0.000 2.072 454 E HA -0.162 4.189 4.350 0.002 0.000 0.191 454 E C 2.102 178.696 176.600 -0.012 0.000 0.985 454 E CA 1.929 58.322 56.400 -0.012 0.000 0.801 454 E CB -0.129 29.564 29.700 -0.012 0.000 0.750 454 E HN 0.793 nan 8.360 nan 0.000 0.452 455 I N -0.843 119.720 120.570 -0.012 0.000 3.419 455 I HA -0.023 4.148 4.170 0.002 0.000 0.286 455 I C 2.298 178.407 176.117 -0.012 0.000 1.268 455 I CA -0.010 61.283 61.300 -0.011 0.000 1.414 455 I CB -0.150 37.844 38.000 -0.009 0.000 1.074 455 I HN 0.045 nan 8.210 nan 0.000 0.457 456 L N 2.368 123.583 121.223 -0.015 0.000 2.056 456 L HA -0.105 4.236 4.340 0.002 0.000 0.207 456 L C 2.567 179.429 176.870 -0.014 0.000 1.078 456 L CA 2.095 56.924 54.840 -0.018 0.000 0.749 456 L CB -0.591 41.456 42.059 -0.021 0.000 0.901 456 L HN 0.331 nan 8.230 nan 0.000 0.433 457 V N -2.069 117.840 119.914 -0.010 0.000 2.594 457 V HA -0.237 3.884 4.120 0.002 0.000 0.253 457 V C 2.523 178.616 176.094 -0.001 0.000 1.069 457 V CA 1.969 64.266 62.300 -0.005 0.000 1.082 457 V CB -1.327 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 1.236 121.634 120.400 -0.003 0.000 2.097 458 K HA -0.112 4.209 4.320 0.002 0.000 0.205 458 K C 2.178 178.781 176.600 0.005 0.000 1.050 458 K CA 1.893 58.180 56.287 0.000 0.000 0.938 458 K CB -0.171 32.327 32.500 -0.003 0.000 0.718 458 K HN 0.586 nan 8.250 nan 0.000 0.442 459 V N -0.184 119.728 119.914 -0.003 0.000 2.548 459 V HA -0.077 4.044 4.120 0.002 0.000 0.249 459 V C 1.997 178.095 176.094 0.006 0.000 1.055 459 V CA 0.847 63.144 62.300 -0.006 0.000 1.065 459 V CB -0.463 31.341 31.823 -0.032 0.000 0.681 459 V HN 0.210 nan 8.190 nan 0.000 0.462 460 R N 2.040 122.544 120.500 0.006 0.000 2.127 460 R HA 0.173 4.514 4.340 0.002 0.000 0.238 460 R C 1.384 177.711 176.300 0.045 0.000 1.134 460 R CA 1.151 57.265 56.100 0.023 0.000 0.975 460 R CB -1.544 28.764 30.300 0.013 0.000 0.865 460 R HN 0.679 nan 8.270 nan 0.000 0.447 461 A N 0.823 123.663 122.820 0.033 0.000 2.396 461 A HA 0.499 4.820 4.320 0.002 0.000 0.279 461 A C 0.427 178.040 177.584 0.049 0.000 1.165 461 A CA 0.417 52.474 52.037 0.034 0.000 0.824 461 A CB 0.017 19.030 19.000 0.021 0.000 1.100 461 A HN 0.440 nan 8.150 nan 0.000 0.516 462 A N 2.018 124.870 122.820 0.053 0.000 3.201 462 A HA -0.124 4.197 4.320 0.002 0.000 0.268 462 A C 0.246 177.890 177.584 0.100 0.000 1.372 462 A CA 1.308 53.378 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 2.111 nan 8.150 nan 0.000 0.498 463 H N -1.998 117.075 119.070 0.005 0.000 3.876 463 H HA 0.519 5.076 4.556 0.002 0.000 0.262 463 H C 1.791 177.123 175.328 0.007 0.000 1.158 463 H CA 1.385 57.437 56.048 0.006 0.000 1.170 463 H CB -0.069 29.697 29.762 0.006 0.000 1.528 463 H HN 0.971 nan 8.280 nan 0.000 0.689 464 A N 0.036 122.808 122.820 -0.080 0.000 1.971 464 A HA -0.209 4.112 4.320 0.002 0.000 0.222 464 A C 2.077 179.550 177.584 -0.185 0.000 1.182 464 A CA 2.343 54.324 52.037 -0.093 0.000 0.649 464 A CB -0.624 18.358 19.000 -0.031 0.000 0.818 464 A HN 0.392 nan 8.150 nan 0.000 0.458 465 S N -3.737 111.843 115.700 -0.199 0.000 2.760 465 S HA 0.080 4.551 4.470 0.002 0.000 0.263 465 S C 1.061 175.567 174.600 -0.157 0.000 1.007 465 S CA 0.403 58.499 58.200 -0.174 0.000 1.358 465 S CB -0.438 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 1.799 120.405 118.700 -0.156 0.000 2.173 466 N HA 0.310 5.051 4.740 0.002 0.000 0.184 466 N C 0.659 176.140 175.510 -0.048 0.000 1.025 466 N CA 1.707 54.713 53.050 -0.073 0.000 0.852 466 N CB 0.168 38.642 38.487 -0.021 0.000 0.998 466 N HN 0.600 nan 8.380 nan 0.000 0.427 467 G N -0.613 108.150 108.800 -0.062 0.000 2.617 467 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 467 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 467 G C -1.534 173.548 174.900 0.303 0.000 1.214 467 G CA -0.734 44.453 45.100 0.144 0.000 0.796 467 G HN 0.299 nan 8.290 nan 0.000 0.654 468 N N 1.008 119.881 118.700 0.290 0.000 2.417 468 N HA 0.803 5.544 4.740 0.002 0.000 0.300 468 N C 0.243 175.788 175.510 0.059 0.000 1.102 468 N CA 0.133 53.249 53.050 0.110 0.000 0.886 468 N CB 2.039 40.505 38.487 -0.036 0.000 1.203 468 N HN 1.093 nan 8.380 nan 0.000 0.496 469 K N -1.780 118.642 120.400 0.036 0.000 3.138 469 K HA 0.193 4.514 4.320 0.002 0.000 0.309 469 K C -0.248 176.366 176.600 0.023 0.000 1.090 469 K CA -0.689 55.614 56.287 0.026 0.000 0.816 469 K CB 0.050 32.568 32.500 0.031 0.000 1.476 469 K HN 0.487 nan 8.250 nan 0.000 0.380 470 c N -0.576 118.037 118.600 0.020 0.000 5.082 470 c HA -0.207 4.364 4.570 0.002 0.000 0.267 470 c C 0.973 175.078 174.090 0.024 0.000 1.720 470 c CA 0.988 57.331 56.329 0.023 0.000 1.665 470 c CB -2.133 40.395 42.510 0.030 0.000 2.220 470 c HN 1.197 nan 8.230 nan 0.000 0.596 471 A N 1.102 123.932 122.820 0.017 0.000 2.537 471 A HA 0.519 4.840 4.320 0.002 0.000 0.260 471 A C 0.806 178.401 177.584 0.018 0.000 1.082 471 A CA 1.328 53.374 52.037 0.015 0.000 0.765 471 A CB -0.184 18.818 19.000 0.004 0.000 1.019 471 A HN 1.965 nan 8.150 nan 0.000 0.507 472 G N 0.543 109.360 108.800 0.027 0.000 2.714 472 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 472 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 472 G C 0.196 175.115 174.900 0.032 0.000 1.308 472 G CA -0.637 44.481 45.100 0.030 0.000 0.964 472 G HN 0.575 nan 8.290 nan 0.000 0.484 473 L N -0.410 120.831 121.223 0.030 0.000 2.609 473 L HA 0.214 4.555 4.340 0.002 0.000 0.230 473 L C 1.109 178.004 176.870 0.041 0.000 1.087 473 L CA -0.243 54.615 54.840 0.029 0.000 0.874 473 L CB 0.126 42.197 42.059 0.019 0.000 1.114 473 L HN 0.430 nan 8.230 nan 0.000 0.488 474 N N -0.109 118.620 118.700 0.049 0.000 2.374 474 N HA -0.074 4.667 4.740 0.002 0.000 0.241 474 N C 1.374 176.947 175.510 0.106 0.000 1.262 474 N CA 0.267 53.354 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 2.002 121.989 119.914 0.123 0.000 2.285 475 V HA -0.307 3.814 4.120 0.002 0.000 0.260 475 V C 0.939 177.157 176.094 0.207 0.000 1.089 475 V CA 1.568 63.963 62.300 0.158 0.000 1.082 475 V CB -0.837 31.104 31.823 0.196 0.000 0.681 475 V HN 0.571 nan 8.190 nan 0.000 0.452 476 F N 0.524 120.474 119.950 -0.001 0.000 2.494 476 F HA 0.115 4.643 4.527 0.002 0.000 0.369 476 F C 0.999 176.799 175.800 -0.001 0.000 1.098 476 F CA -0.206 57.794 58.000 -0.000 0.000 1.154 476 F CB 0.322 39.322 39.000 0.000 0.000 1.103 476 F HN -0.063 nan 8.300 nan 0.000 0.549 477 T N 3.896 118.478 114.554 0.046 0.000 2.743 477 T HA 0.179 4.530 4.350 0.002 0.000 0.290 477 T C 0.592 175.319 174.700 0.045 0.000 0.908 477 T CA -0.405 61.715 62.100 0.032 0.000 1.092 477 T CB 0.292 69.152 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 0.501 4.462 3.960 0.002 0.000 0.302 478 G HA3 0.501 4.462 3.960 0.002 0.000 0.302 478 G C 0.897 175.819 174.900 0.038 0.000 1.113 478 G CA -0.446 44.693 45.100 0.066 0.000 0.921 478 G HN 0.776 nan 8.290 nan 0.000 0.425 479 A N 2.733 125.571 122.820 0.029 0.000 1.835 479 A HA 0.367 4.688 4.320 0.002 0.000 0.215 479 A C 1.112 178.710 177.584 0.024 0.000 1.199 479 A CA 1.843 53.892 52.037 0.020 0.000 0.615 479 A CB -0.219 18.791 19.000 0.017 0.000 0.838 479 A HN 0.855 nan 8.150 nan 0.000 0.444 480 V N -3.114 116.818 119.914 0.030 0.000 3.076 480 V HA 0.525 4.646 4.120 0.002 0.000 0.311 480 V C -1.376 174.739 176.094 0.035 0.000 1.461 480 V CA -0.608 61.711 62.300 0.032 0.000 1.029 480 V CB 1.388 33.233 31.823 0.038 0.000 1.061 480 V HN 0.604 nan 8.190 nan 0.000 0.474 481 E N -0.133 120.087 120.200 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 0.030 56.448 56.400 0.030 0.000 2.757 481 E CB -0.764 28.955 29.700 0.032 0.000 0.918 481 E HN 0.854 nan 8.360 nan 0.000 0.262 482 D N -0.294 120.119 120.400 0.022 0.000 2.273 482 D HA 0.073 4.714 4.640 0.002 0.000 0.247 482 D C 1.043 177.351 176.300 0.013 0.000 1.313 482 D CA 0.121 54.130 54.000 0.016 0.000 0.974 482 D CB 0.102 40.909 40.800 0.012 0.000 1.157 482 D HN 0.508 nan 8.370 nan 0.000 0.533 483 M N 0.413 120.017 119.600 0.006 0.000 2.066 483 M HA -0.233 4.248 4.480 0.002 0.000 0.175 483 M C 0.130 176.429 176.300 -0.002 0.000 0.709 483 M CA 0.404 55.704 55.300 -0.000 0.000 0.437 483 M CB -0.766 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 -0.448 118.155 118.600 0.006 0.000 3.104 484 c HA 0.337 4.908 4.570 0.002 0.000 0.284 484 c C 1.215 175.308 174.090 0.005 0.000 1.326 484 c CA -0.208 56.126 56.329 0.008 0.000 1.725 484 c CB -0.741 41.782 42.510 0.022 0.000 2.156 484 c HN 0.863 nan 8.230 nan 0.000 0.638 485 E N 0.860 121.062 120.200 0.003 0.000 3.763 485 E HA -0.232 4.119 4.350 0.002 0.000 0.319 485 E C 0.595 177.198 176.600 0.006 0.000 0.804 485 E CA 0.950 57.352 56.400 0.002 0.000 1.196 485 E CB -1.867 27.833 29.700 -0.001 0.000 1.607 485 E HN 0.930 nan 8.360 nan 0.000 0.431 486 N N -1.834 116.872 118.700 0.009 0.000 1.089 486 N HA -0.309 4.432 4.740 0.002 0.000 0.121 486 N C 0.623 176.139 175.510 0.009 0.000 0.641 486 N CA 1.318 54.375 53.050 0.012 0.000 0.840 486 N CB -1.150 37.345 38.487 0.013 0.000 1.229 486 N HN 0.369 nan 8.380 nan 0.000 0.623 487 G N -1.734 107.071 108.800 0.009 0.000 2.504 487 G HA2 0.491 4.452 3.960 0.002 0.000 0.326 487 G HA3 0.491 4.452 3.960 0.002 0.000 0.326 487 G C 0.799 175.703 174.900 0.006 0.000 1.073 487 G CA -0.399 44.705 45.100 0.007 0.000 1.030 487 G HN 0.536 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 1.875 177.971 176.094 0.004 0.000 1.080 488 V CA 1.317 63.619 62.300 0.004 0.000 1.083 488 V CB -0.141 31.683 31.823 0.002 0.000 0.665 488 V HN 0.407 nan 8.190 nan 0.000 0.461 489 V N 1.511 121.428 119.914 0.005 0.000 2.381 489 V HA 0.278 4.399 4.120 0.002 0.000 0.257 489 V C 0.005 176.102 176.094 0.006 0.000 1.057 489 V CA 0.296 62.599 62.300 0.005 0.000 1.013 489 V CB 0.644 32.470 31.823 0.005 0.000 1.069 489 V HN 0.707 nan 8.190 nan 0.000 0.484 490 E N 8.679 128.882 120.200 0.005 0.000 2.639 490 E HA 0.251 4.602 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 -1.385 55.019 56.400 0.006 0.000 0.747 490 E CB 1.187 30.891 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 0.469 177.772 177.300 0.005 0.000 1.048 491 P CA 0.123 63.226 63.100 0.004 0.000 0.925 491 P CB 0.326 32.028 31.700 0.003 0.000 0.852 492 L N 3.708 124.934 121.223 0.006 0.000 2.313 492 L HA 0.107 4.448 4.340 0.002 0.000 0.214 492 L C 1.364 178.238 176.870 0.007 0.000 1.119 492 L CA 0.778 55.622 54.840 0.007 0.000 0.809 492 L CB -0.754 41.310 42.059 0.009 0.000 0.933 492 L HN 0.151 nan 8.230 nan 0.000 0.449 493 R N -0.936 119.568 120.500 0.006 0.000 2.484 493 R HA 0.231 4.572 4.340 0.002 0.000 0.293 493 R C 0.489 176.793 176.300 0.006 0.000 1.023 493 R CA 0.956 57.060 56.100 0.005 0.000 1.037 493 R CB 0.458 30.761 30.300 0.004 0.000 0.951 493 R HN 0.203 nan 8.270 nan 0.000 0.418 494 V N 2.672 122.590 119.914 0.007 0.000 3.870 494 V HA -0.176 3.945 4.120 0.002 0.000 0.423 494 V C 0.783 176.884 176.094 0.011 0.000 2.151 494 V CA 0.191 62.496 62.300 0.008 0.000 2.234 494 V CB -0.676 31.152 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 1.944 58.240 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 1.894 116.453 114.554 0.008 0.000 2.699 496 T HA -0.159 4.192 4.350 0.002 0.000 0.268 496 T C 1.834 176.537 174.700 0.006 0.000 1.036 496 T CA 1.348 63.451 62.100 0.005 0.000 1.147 496 T CB 0.029 68.898 68.868 0.002 0.000 0.862 496 T HN 0.212 nan 8.240 nan 0.000 0.446 497 Q N -0.118 119.688 119.800 0.009 0.000 2.250 497 Q HA 0.275 4.616 4.340 0.002 0.000 0.200 497 Q C 2.702 178.713 176.000 0.018 0.000 0.941 497 Q CA 0.864 56.674 55.803 0.010 0.000 0.872 497 Q CB -0.350 28.394 28.738 0.009 0.000 0.965 497 Q HN 0.543 nan 8.270 nan 0.000 0.480 498 A N 0.663 123.496 122.820 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 1.103 53.159 52.037 0.031 0.000 0.644 498 A CB -0.292 18.725 19.000 0.028 0.000 0.805 498 A HN 0.211 nan 8.150 nan 0.000 0.449 499 I N -0.877 119.713 120.570 0.035 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 1.018 62.341 61.300 0.037 0.000 1.444 499 I CB -0.412 37.599 38.000 0.019 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 -0.118 4.223 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 1.869 57.679 55.803 0.012 0.000 0.833 500 Q CB -0.637 28.103 28.738 0.003 0.000 0.896 500 Q HN 0.608 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 1.983 176.608 174.600 0.041 0.000 1.036 501 S CA 1.347 59.563 58.200 0.027 0.000 1.013 501 S CB -0.296 62.921 63.200 0.029 0.000 0.820 501 S HN 0.356 nan 8.310 nan 0.000 0.476 502 A N 2.637 125.498 122.820 0.068 0.000 1.825 502 A HA 0.350 4.671 4.320 0.002 0.000 0.214 502 A C 2.688 180.329 177.584 0.095 0.000 1.206 502 A CA 1.892 53.999 52.037 0.117 0.000 0.609 502 A CB -1.751 17.358 19.000 0.181 0.000 0.851 502 A HN 1.059 nan 8.150 nan 0.000 0.445 503 A N -0.051 122.823 122.820 0.090 0.000 1.958 503 A HA -0.260 4.061 4.320 0.002 0.000 0.221 503 A C 1.869 179.418 177.584 -0.059 0.000 1.178 503 A CA 2.151 54.209 52.037 0.036 0.000 0.642 503 A CB -0.669 18.353 19.000 0.037 0.000 0.816 503 A HN 0.719 nan 8.150 nan 0.000 0.453 504 E N -1.167 119.015 120.200 -0.030 0.000 2.033 504 E HA -0.075 4.276 4.350 0.002 0.000 0.189 504 E C 2.323 178.895 176.600 -0.048 0.000 0.979 504 E CA 1.069 57.445 56.400 -0.041 0.000 0.802 504 E CB -0.321 29.366 29.700 -0.021 0.000 0.763 504 E HN 0.507 nan 8.360 nan 0.000 0.449 505 S N 0.430 116.115 115.700 -0.026 0.000 2.355 505 S HA -0.153 4.318 4.470 0.002 0.000 0.222 505 S C 2.277 176.855 174.600 -0.037 0.000 1.031 505 S CA 1.881 60.069 58.200 -0.020 0.000 0.993 505 S CB -0.596 62.606 63.200 0.004 0.000 0.859 505 S HN 0.492 nan 8.310 nan 0.000 0.453 506 T N -1.009 113.517 114.554 -0.047 0.000 2.897 506 T HA -0.063 4.288 4.350 0.002 0.000 0.271 506 T C 1.611 176.208 174.700 -0.172 0.000 1.084 506 T CA 1.614 63.665 62.100 -0.081 0.000 1.123 506 T CB -0.404 68.428 68.868 -0.061 0.000 0.865 506 T HN 0.347 nan 8.240 nan 0.000 0.496 507 E N 0.922 121.002 120.200 -0.200 0.000 2.051 507 E HA 0.191 4.542 4.350 0.002 0.000 0.189 507 E C 1.981 178.517 176.600 -0.106 0.000 0.979 507 E CA 0.755 57.038 56.400 -0.196 0.000 0.803 507 E CB -0.397 29.187 29.700 -0.194 0.000 0.761 507 E HN 0.556 nan 8.360 nan 0.000 0.451 508 M N 0.223 119.778 119.600 -0.076 0.000 2.619 508 M HA 0.097 4.578 4.480 0.002 0.000 0.251 508 M C 1.653 177.933 176.300 -0.034 0.000 1.106 508 M CA 0.340 55.612 55.300 -0.047 0.000 1.086 508 M CB 0.178 32.755 32.600 -0.037 0.000 1.465 508 M HN 0.274 nan 8.290 nan 0.000 0.506 509 L N -0.770 120.431 121.223 -0.036 0.000 2.240 509 L HA 0.108 4.449 4.340 0.002 0.000 0.211 509 L C 0.670 177.533 176.870 -0.012 0.000 1.106 509 L CA 0.646 55.477 54.840 -0.016 0.000 0.793 509 L CB 0.136 42.190 42.059 -0.008 0.000 0.927 509 L HN 0.238 nan 8.230 nan 0.000 0.446 510 L N 0.129 121.335 121.223 -0.029 0.000 2.421 510 L HA 0.273 4.614 4.340 0.002 0.000 0.267 510 L C 1.191 178.050 176.870 -0.018 0.000 1.036 510 L CA -0.295 54.534 54.840 -0.018 0.000 0.829 510 L CB 1.484 43.525 42.059 -0.030 0.000 1.437 510 L HN 0.430 nan 8.230 nan 0.000 0.488 511 R N 0.050 120.548 120.500 -0.005 0.000 3.977 511 R HA -0.232 4.109 4.340 0.002 0.000 0.428 511 R C -0.226 176.077 176.300 0.006 0.000 1.079 511 R CA 1.449 57.552 56.100 0.004 0.000 1.269 511 R CB -1.974 28.320 30.300 -0.010 0.000 1.856 511 R HN 0.420 nan 8.270 nan 0.000 0.551 512 I N 1.497 122.069 120.570 0.003 0.000 2.966 512 I HA 0.311 4.482 4.170 0.002 0.000 0.323 512 I C -0.998 175.127 176.117 0.013 0.000 1.253 512 I CA -0.564 60.739 61.300 0.005 0.000 1.089 512 I CB 0.505 38.504 38.000 -0.002 0.000 1.812 512 I HN 0.117 nan 8.210 nan 0.000 0.534 513 D N 3.007 123.417 120.400 0.017 0.000 3.035 513 D HA 0.219 4.860 4.640 0.002 0.000 0.290 513 D C -0.505 175.808 176.300 0.022 0.000 1.360 513 D CA 0.046 54.059 54.000 0.022 0.000 0.862 513 D CB 0.119 40.932 40.800 0.023 0.000 1.078 513 D HN 0.542 nan 8.370 nan 0.000 0.487 514 D N -1.629 118.783 120.400 0.020 0.000 2.552 514 D HA 0.183 4.824 4.640 0.002 0.000 0.239 514 D C 1.161 177.473 176.300 0.020 0.000 1.139 514 D CA -1.012 53.000 54.000 0.019 0.000 0.914 514 D CB 2.382 43.190 40.800 0.014 0.000 1.461 514 D HN -0.134 nan 8.370 nan 0.000 0.462 515 V N 1.638 121.566 119.914 0.023 0.000 0.625 515 V HA -0.427 3.694 4.120 0.002 0.000 0.092 515 V C 1.692 177.802 176.094 0.026 0.000 1.571 515 V CA 3.570 65.884 62.300 0.024 0.000 3.305 515 V CB -1.088 30.741 31.823 0.010 0.000 0.579 515 V HN 1.009 nan 8.190 nan 0.000 0.588 516 I N -1.277 119.298 120.570 0.009 0.000 5.548 516 I HA -0.236 3.935 4.170 0.002 0.000 0.177 516 I C 0.439 176.536 176.117 -0.034 0.000 1.814 516 I CA 1.609 62.905 61.300 -0.006 0.000 2.031 516 I CB -1.756 36.261 38.000 0.028 0.000 3.357 516 I HN 2.775 nan 8.210 nan 0.000 0.170 517 A N -0.400 122.405 122.820 -0.025 0.000 2.441 517 A HA 0.315 4.636 4.320 0.002 0.000 0.686 517 A C 0.228 177.777 177.584 -0.058 0.000 0.143 517 A CA 0.713 52.726 52.037 -0.040 0.000 0.029 517 A CB -1.436 17.532 19.000 -0.054 0.000 3.973 517 A HN 2.190 nan 8.150 nan 0.000 0.548 518 A N 1.114 123.899 122.820 -0.057 0.000 3.156 518 A HA 0.620 4.941 4.320 0.002 0.000 0.311 518 A C -0.502 177.048 177.584 -0.057 0.000 1.129 518 A CA 0.637 52.630 52.037 -0.075 0.000 0.809 518 A CB 0.284 19.250 19.000 -0.056 0.000 1.257 518 A HN 1.169 nan 8.150 nan 0.000 0.491 519 E N 2.144 122.307 120.200 -0.060 0.000 2.283 519 E HA 0.411 4.762 4.350 0.002 0.000 0.278 519 E C 0.143 176.718 176.600 -0.041 0.000 1.027 519 E CA -0.431 55.941 56.400 -0.047 0.000 0.843 519 E CB 0.968 30.639 29.700 -0.047 0.000 1.062 519 E HN 0.504 nan 8.360 nan 0.000 0.401 520 K N 3.503 123.884 120.400 -0.032 0.000 2.098 520 K HA 0.249 4.570 4.320 0.002 0.000 0.261 520 K C -0.381 176.205 176.600 -0.024 0.000 0.987 520 K CA -1.015 55.257 56.287 -0.026 0.000 0.916 520 K CB 0.287 32.775 32.500 -0.020 0.000 1.039 520 K HN 0.366 nan 8.250 nan 0.000 0.455 521 L N -0.366 120.844 121.223 -0.021 0.000 2.525 521 L HA 0.179 4.520 4.340 0.002 0.000 0.278 521 L C 0.688 177.548 176.870 -0.016 0.000 1.218 521 L CA 0.540 55.369 54.840 -0.019 0.000 0.878 521 L CB -0.557 41.492 42.059 -0.016 0.000 1.127 521 L HN 0.789 nan 8.230 nan 0.000 0.492 522 R N 1.635 122.125 120.500 -0.016 0.000 2.492 522 R HA 0.347 4.688 4.340 0.002 0.000 0.219 522 R C 0.984 177.277 176.300 -0.012 0.000 0.886 522 R CA 0.369 56.460 56.100 -0.014 0.000 1.003 522 R CB 0.862 31.153 30.300 -0.016 0.000 1.345 522 R HN 0.941 nan 8.270 nan 0.000 0.631 523 G N 0.223 109.015 108.800 -0.013 0.000 2.782 523 G HA2 0.734 4.695 3.960 0.002 0.000 0.201 523 G HA3 0.734 4.695 3.960 0.002 0.000 0.201 523 G C -1.139 173.755 174.900 -0.010 0.000 1.374 523 G CA 0.100 45.193 45.100 -0.011 0.000 1.039 523 G HN 0.243 nan 8.290 nan 0.000 0.576 524 A N -0.499 122.315 122.820 -0.009 0.000 2.599 524 A HA 0.698 5.019 4.320 0.002 0.000 0.294 524 A C -2.901 174.679 177.584 -0.007 0.000 1.055 524 A CA -0.753 51.279 52.037 -0.008 0.000 0.683 524 A CB 0.973 19.970 19.000 -0.006 0.000 1.278 524 A HN 0.770 nan 8.150 nan 0.000 0.412 525 P HA 0.745 nan 4.420 nan 0.000 0.301 525 P C -1.919 175.376 177.300 -0.009 0.000 1.348 525 P CA 0.131 63.227 63.100 -0.007 0.000 0.826 525 P CB 1.593 33.290 31.700 -0.005 0.000 0.945 526 D N 2.225 122.618 120.400 -0.011 0.000 2.645 526 D HA 0.721 5.362 4.640 0.002 0.000 0.228 526 D C -1.374 174.917 176.300 -0.015 0.000 1.148 526 D CA -0.562 53.429 54.000 -0.015 0.000 0.860 526 D CB 1.921 42.710 40.800 -0.019 0.000 1.548 526 D HN 0.434 nan 8.370 nan 0.000 0.460 527 M N 2.520 122.110 119.600 -0.017 0.000 2.389 527 M HA 0.495 4.976 4.480 0.002 0.000 0.287 527 M C -0.785 175.505 176.300 -0.018 0.000 1.063 527 M CA 0.575 55.866 55.300 -0.016 0.000 0.913 527 M CB 0.941 33.535 32.600 -0.011 0.000 1.883 527 M HN 0.778 nan 8.290 nan 0.000 0.508 528 G N 3.083 111.872 108.800 -0.020 0.000 2.856 528 G HA2 -0.089 3.872 3.960 0.002 0.000 0.674 528 G HA3 -0.089 3.872 3.960 0.002 0.000 0.674 528 G C -1.584 173.296 174.900 -0.032 0.000 1.519 528 G CA -0.032 45.056 45.100 -0.021 0.000 0.940 528 G HN 0.944 nan 8.290 nan 0.000 0.564 529 D N 0.380 120.757 120.400 -0.038 0.000 2.601 529 D HA 0.691 5.332 4.640 0.002 0.000 0.230 529 D C 0.214 176.485 176.300 -0.049 0.000 1.106 529 D CA -0.799 53.163 54.000 -0.063 0.000 0.873 529 D CB 1.240 41.982 40.800 -0.096 0.000 1.515 529 D HN 0.420 nan 8.370 nan 0.000 0.468 530 M N 1.567 121.133 119.600 -0.056 0.000 2.018 530 M HA 0.629 5.110 4.480 0.002 0.000 0.311 530 M C -0.189 176.129 176.300 0.031 0.000 0.928 530 M CA -0.741 54.554 55.300 -0.009 0.000 0.911 530 M CB 0.500 33.104 32.600 0.006 0.000 1.447 530 M HN 0.678 nan 8.290 nan 0.000 0.407 531 G N 1.317 110.173 108.800 0.093 0.000 3.705 531 G HA2 0.493 4.454 3.960 0.002 0.000 0.237 531 G HA3 0.493 4.454 3.960 0.002 0.000 0.237 531 G C -0.207 174.854 174.900 0.268 0.000 3.926 531 G CA 0.113 45.379 45.100 0.278 0.000 0.492 531 G HN 1.193 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