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 3lrm_1_A DATA FIRST_RESID 19 DATA SEQUENCE VSPSYNGLGL TPQMGWDNWN TFAcDVSEQL LLDTADRISD LGLKDMGYKY DATA SEQUENCE IILDDcWSSG RDSDGFLVAD EQKFPNGMGH VADHLHNNSF LFGMYSSAGE DATA SEQUENCE YTcAGYPGSL GREEEDAQFF ANNRVDYLKY ANcYNKGQFG TPEISYHRYK DATA SEQUENCE AMSDALNKTG RPVFYSLCNW GQDLTFYWGS GIANSWRMSG DVTAEFTRPD DATA SEQUENCE SRcPcDGDEY DcKYAGFHcS IMNILNKAAP MGQNAGVGGW NDLDNLEVGV DATA SEQUENCE GNLTDDEEKA HFSMWAMVKS PLIIGANVNN LKASSYSIYS QASVIAINQD DATA SEQUENCE SNGIPATRVW RYYVSDTDEY GQGEIQMWSG PLDNGDQVVA LLNGGSVSRP DATA SEQUENCE MNTTLEEIFF DSNLGSKKLT STWDIYDLWA NRVDNSTASA ILGRNKTATG DATA SEQUENCE ILYNATEQSY KDGLSKNDTR LFGQKIGSLS PNAILNTTVP AHGIAFYRLR DATA SEQUENCE PS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.096 176.094 0.003 0.000 1.182 19 V CA 0.000 62.300 62.300 0.000 0.000 1.235 19 V CB 0.000 31.828 31.823 0.009 0.000 1.184 20 S N 1.713 117.409 115.700 -0.006 0.000 2.547 20 S HA 0.888 5.296 4.470 -0.102 0.000 0.270 20 S C -3.132 171.470 174.600 0.003 0.000 1.150 20 S CA -0.899 57.304 58.200 0.005 0.000 0.850 20 S CB 1.852 65.059 63.200 0.012 0.000 1.118 20 S HN 1.139 nan 8.310 nan 0.000 0.461 21 P HA 0.215 nan 4.420 nan 0.000 0.269 21 P C -0.002 177.313 177.300 0.026 0.000 1.215 21 P CA -0.147 62.963 63.100 0.017 0.000 0.780 21 P CB 0.443 32.156 31.700 0.022 0.000 0.898 22 S N 1.198 116.907 115.700 0.016 0.000 2.544 22 S HA -0.062 4.347 4.470 -0.102 0.000 0.290 22 S C 1.368 176.003 174.600 0.058 0.000 1.276 22 S CA -0.370 57.850 58.200 0.034 0.000 1.075 22 S CB -0.484 62.716 63.200 -0.000 0.000 0.849 22 S HN 0.509 nan 8.310 nan 0.000 0.494 23 Y N 4.875 125.163 120.300 -0.021 0.000 2.315 23 Y HA -0.084 4.405 4.550 -0.103 0.000 0.288 23 Y C 1.394 177.293 175.900 -0.001 0.000 1.154 23 Y CA 1.703 59.803 58.100 0.000 0.000 1.229 23 Y CB -0.205 38.267 38.460 0.020 0.000 0.980 23 Y HN 0.762 nan 8.280 nan 0.000 0.540 24 N N -0.868 117.377 118.700 -0.758 0.000 2.143 24 N HA 0.200 4.879 4.740 -0.102 0.000 0.229 24 N C 1.211 176.538 175.510 -0.304 0.000 1.294 24 N CA 0.392 53.017 53.050 -0.709 0.000 0.883 24 N CB 0.554 38.345 38.487 -1.160 0.000 1.148 24 N HN 0.513 nan 8.380 nan 0.000 0.511 25 G N 0.456 109.151 108.800 -0.176 0.000 2.199 25 G HA2 -0.252 3.647 3.960 -0.102 0.000 0.254 25 G HA3 -0.252 3.647 3.960 -0.102 0.000 0.254 25 G C -0.290 174.604 174.900 -0.010 0.000 0.982 25 G CA 0.600 45.663 45.100 -0.062 0.000 0.632 25 G HN 0.321 nan 8.290 nan 0.000 0.529 26 L N -0.310 120.886 121.223 -0.044 0.000 2.400 26 L HA 0.639 4.918 4.340 -0.102 0.000 0.264 26 L C 1.702 178.602 176.870 0.050 0.000 1.061 26 L CA -0.068 54.799 54.840 0.046 0.000 0.799 26 L CB 1.296 43.374 42.059 0.032 0.000 1.240 26 L HN 1.010 nan 8.230 nan 0.000 0.461 27 G N 0.926 109.884 108.800 0.263 0.000 2.246 27 G HA2 -0.245 3.654 3.960 -0.102 0.000 0.273 27 G HA3 -0.245 3.654 3.960 -0.102 0.000 0.273 27 G C 0.600 175.784 174.900 0.474 0.000 1.055 27 G CA 0.335 45.709 45.100 0.456 0.000 0.851 27 G HN 0.533 nan 8.290 nan 0.000 0.500 28 L N -0.230 121.205 121.223 0.352 0.000 2.191 28 L HA 0.076 4.355 4.340 -0.102 0.000 0.212 28 L C 1.924 179.067 176.870 0.456 0.000 1.103 28 L CA 1.705 56.734 54.840 0.314 0.000 0.769 28 L CB -0.620 41.562 42.059 0.205 0.000 0.908 28 L HN 0.689 nan 8.230 nan 0.000 0.438 29 T N -4.534 110.269 114.554 0.415 0.000 2.916 29 T HA 0.514 4.802 4.350 -0.102 0.000 0.292 29 T C -2.801 171.901 174.700 0.002 0.000 1.064 29 T CA -2.275 59.936 62.100 0.185 0.000 1.011 29 T CB 1.957 70.841 68.868 0.026 0.000 1.152 29 T HN -0.333 nan 8.240 nan 0.000 0.510 30 P HA 0.111 nan 4.420 nan 0.000 0.268 30 P C -0.048 177.146 177.300 -0.176 0.000 1.205 30 P CA -0.294 62.393 63.100 -0.689 0.000 0.771 30 P CB 0.347 31.527 31.700 -0.867 0.000 0.858 31 Q N 3.606 123.370 119.800 -0.060 0.000 2.421 31 Q HA 0.247 4.526 4.340 -0.102 0.000 0.255 31 Q C -0.819 175.130 176.000 -0.086 0.000 1.013 31 Q CA 0.554 56.275 55.803 -0.137 0.000 0.895 31 Q CB 0.503 28.826 28.738 -0.690 0.000 1.271 31 Q HN 0.441 nan 8.270 nan 0.000 0.460 32 M N 0.577 120.196 119.600 0.032 0.000 2.572 32 M HA 0.773 5.192 4.480 -0.102 0.000 0.299 32 M C -0.145 176.288 176.300 0.222 0.000 1.205 32 M CA -0.329 54.990 55.300 0.032 0.000 0.876 32 M CB 2.843 35.316 32.600 -0.211 0.000 1.728 32 M HN 1.029 nan 8.290 nan 0.000 0.458 33 G N 0.734 109.763 108.800 0.381 0.000 2.513 33 G HA2 0.292 4.191 3.960 -0.102 0.000 0.182 33 G HA3 0.292 4.191 3.960 -0.102 0.000 0.182 33 G C -2.946 172.204 174.900 0.416 0.000 1.190 33 G CA -0.681 44.671 45.100 0.420 0.000 0.987 33 G HN 0.796 nan 8.290 nan 0.000 0.479 34 W N 0.932 122.276 121.300 0.073 0.000 3.217 34 W HA 0.686 5.284 4.660 -0.103 0.000 0.323 34 W C -2.149 174.392 176.519 0.036 0.000 1.216 34 W CA -0.521 56.840 57.345 0.028 0.000 1.194 34 W CB 2.097 31.541 29.460 -0.026 0.000 1.397 34 W HN 0.616 nan 8.180 nan 0.000 0.537 35 D N 2.563 122.373 120.400 -0.983 0.000 2.879 35 D HA 0.139 4.718 4.640 -0.102 0.000 0.236 35 D C 0.312 175.824 176.300 -1.313 0.000 1.171 35 D CA -0.333 53.123 54.000 -0.908 0.000 0.868 35 D CB 1.732 42.348 40.800 -0.307 0.000 1.598 35 D HN 0.658 nan 8.370 nan 0.000 0.497 36 N N 2.501 120.643 118.700 -0.930 0.000 2.494 36 N HA -0.062 4.617 4.740 -0.102 0.000 0.182 36 N C 1.705 177.294 175.510 0.131 0.000 1.076 36 N CA -0.030 52.858 53.050 -0.270 0.000 0.908 36 N CB 0.053 38.582 38.487 0.069 0.000 0.967 36 N HN 0.481 nan 8.380 nan 0.000 0.449 37 W N 2.015 123.234 121.300 -0.135 0.000 2.332 37 W HA -0.162 4.436 4.660 -0.103 0.000 0.321 37 W C 0.769 177.257 176.519 -0.052 0.000 1.219 37 W CA 1.342 58.653 57.345 -0.055 0.000 1.277 37 W CB -0.448 28.973 29.460 -0.065 0.000 1.161 37 W HN 0.127 nan 8.180 nan 0.000 0.476 38 N N -0.244 118.431 118.700 -0.041 0.000 2.405 38 N HA -0.189 4.489 4.740 -0.102 0.000 0.189 38 N C 1.435 176.785 175.510 -0.268 0.000 1.021 38 N CA 2.860 55.827 53.050 -0.139 0.000 0.891 38 N CB -0.474 37.995 38.487 -0.032 0.000 0.955 38 N HN 0.419 nan 8.380 nan 0.000 0.443 39 T N -4.912 109.425 114.554 -0.361 0.000 3.176 39 T HA 0.175 4.463 4.350 -0.102 0.000 0.259 39 T C 1.411 175.774 174.700 -0.562 0.000 0.978 39 T CA -0.248 61.529 62.100 -0.539 0.000 1.050 39 T CB -0.488 67.885 68.868 -0.825 0.000 1.136 39 T HN 0.049 nan 8.240 nan 0.000 0.465 40 F N 2.709 122.596 119.950 -0.104 0.000 2.754 40 F HA 0.686 5.151 4.527 -0.103 0.000 0.297 40 F C 2.147 177.847 175.800 -0.168 0.000 1.122 40 F CA -0.127 57.830 58.000 -0.072 0.000 1.400 40 F CB -0.460 38.567 39.000 0.045 0.000 1.117 40 F HN 0.470 nan 8.300 nan 0.000 0.587 41 A N 0.333 122.985 122.820 -0.280 0.000 5.395 41 A HA -0.402 3.856 4.320 -0.102 0.000 0.332 41 A C 1.840 179.415 177.584 -0.016 0.000 1.754 41 A CA 1.670 53.270 52.037 -0.728 0.000 0.716 41 A CB -1.898 16.614 19.000 -0.814 0.000 1.411 41 A HN 0.413 nan 8.150 nan 0.000 0.398 42 c N -0.333 118.314 118.600 0.078 0.000 2.432 42 c HA 0.093 4.601 4.570 -0.102 0.000 0.280 42 c C 1.193 175.390 174.090 0.179 0.000 1.353 42 c CA 1.061 57.535 56.329 0.241 0.000 1.766 42 c CB -1.428 41.230 42.510 0.246 0.000 1.924 42 c HN 0.684 nan 8.230 nan 0.000 0.509 43 D N 0.844 121.326 120.400 0.136 0.000 2.367 43 D HA 0.303 4.881 4.640 -0.102 0.000 0.255 43 D C -0.046 176.327 176.300 0.121 0.000 1.300 43 D CA 0.522 54.595 54.000 0.120 0.000 0.959 43 D CB 0.332 41.201 40.800 0.114 0.000 1.064 43 D HN 0.348 nan 8.370 nan 0.000 0.509 44 V N 0.455 120.419 119.914 0.083 0.000 3.181 44 V HA 0.953 5.012 4.120 -0.102 0.000 0.308 44 V C -0.533 175.497 176.094 -0.107 0.000 1.214 44 V CA -0.746 61.588 62.300 0.057 0.000 1.053 44 V CB 1.946 33.908 31.823 0.231 0.000 1.069 44 V HN 0.497 nan 8.190 nan 0.000 0.441 45 S N -0.624 114.961 115.700 -0.193 0.000 2.615 45 S HA 0.407 4.816 4.470 -0.102 0.000 0.268 45 S C 0.401 174.826 174.600 -0.291 0.000 1.146 45 S CA 0.086 58.013 58.200 -0.454 0.000 0.818 45 S CB 1.498 64.545 63.200 -0.256 0.000 1.111 45 S HN 1.176 nan 8.310 nan 0.000 0.465 46 E N 0.171 120.186 120.200 -0.308 0.000 2.110 46 E HA -0.238 4.050 4.350 -0.102 0.000 0.193 46 E C 1.693 178.294 176.600 0.001 0.000 0.988 46 E CA 1.626 58.069 56.400 0.071 0.000 0.804 46 E CB -0.141 29.631 29.700 0.120 0.000 0.745 46 E HN 0.576 nan 8.360 nan 0.000 0.458 47 Q N 0.510 120.268 119.800 -0.071 0.000 2.046 47 Q HA -0.138 4.141 4.340 -0.102 0.000 0.200 47 Q C 2.178 178.108 176.000 -0.116 0.000 0.975 47 Q CA 1.287 57.037 55.803 -0.087 0.000 0.836 47 Q CB -0.416 28.271 28.738 -0.085 0.000 0.896 47 Q HN 0.368 nan 8.270 nan 0.000 0.428 48 L N -0.337 120.807 121.223 -0.132 0.000 2.013 48 L HA -0.175 4.104 4.340 -0.102 0.000 0.212 48 L C 1.987 178.753 176.870 -0.173 0.000 1.073 48 L CA 1.698 56.421 54.840 -0.195 0.000 0.753 48 L CB -0.800 41.105 42.059 -0.258 0.000 0.890 48 L HN 0.373 nan 8.230 nan 0.000 0.432 49 L N -1.070 120.123 121.223 -0.050 0.000 2.017 49 L HA -0.185 4.094 4.340 -0.102 0.000 0.208 49 L C 2.355 179.137 176.870 -0.146 0.000 1.073 49 L CA 1.844 56.687 54.840 0.004 0.000 0.745 49 L CB -0.538 41.627 42.059 0.176 0.000 0.894 49 L HN 0.276 nan 8.230 nan 0.000 0.432 50 L N -1.262 119.875 121.223 -0.143 0.000 2.072 50 L HA -0.180 4.098 4.340 -0.102 0.000 0.205 50 L C 2.190 178.917 176.870 -0.238 0.000 1.079 50 L CA 0.974 55.681 54.840 -0.221 0.000 0.752 50 L CB -0.747 41.155 42.059 -0.262 0.000 0.906 50 L HN 0.244 nan 8.230 nan 0.000 0.436 51 D N -0.293 119.983 120.400 -0.208 0.000 2.104 51 D HA -0.169 4.410 4.640 -0.102 0.000 0.194 51 D C 2.170 178.322 176.300 -0.247 0.000 0.994 51 D CA 1.742 55.626 54.000 -0.195 0.000 0.830 51 D CB -0.336 40.367 40.800 -0.162 0.000 0.959 51 D HN 0.183 nan 8.370 nan 0.000 0.452 52 T N 0.652 115.001 114.554 -0.341 0.000 2.684 52 T HA -0.166 4.122 4.350 -0.102 0.000 0.267 52 T C 1.975 176.352 174.700 -0.539 0.000 1.036 52 T CA 1.714 63.503 62.100 -0.518 0.000 1.148 52 T CB -0.443 67.918 68.868 -0.843 0.000 0.863 52 T HN 0.218 nan 8.240 nan 0.000 0.436 53 A N 2.237 124.743 122.820 -0.524 0.000 1.873 53 A HA -0.231 4.027 4.320 -0.102 0.000 0.218 53 A C 2.105 179.561 177.584 -0.213 0.000 1.193 53 A CA 2.168 53.845 52.037 -0.600 0.000 0.629 53 A CB -0.903 17.722 19.000 -0.625 0.000 0.826 53 A HN 0.409 nan 8.150 nan 0.000 0.447 54 D N -0.852 119.469 120.400 -0.132 0.000 2.104 54 D HA -0.182 4.397 4.640 -0.102 0.000 0.194 54 D C 2.050 178.331 176.300 -0.032 0.000 0.994 54 D CA 1.755 55.741 54.000 -0.024 0.000 0.830 54 D CB -0.410 40.350 40.800 -0.067 0.000 0.959 54 D HN 0.448 nan 8.370 nan 0.000 0.452 55 R N 0.830 121.262 120.500 -0.114 0.000 2.083 55 R HA -0.077 4.201 4.340 -0.102 0.000 0.237 55 R C 2.294 178.540 176.300 -0.090 0.000 1.137 55 R CA 1.068 57.096 56.100 -0.121 0.000 0.951 55 R CB -0.787 29.407 30.300 -0.178 0.000 0.851 55 R HN 0.208 nan 8.270 nan 0.000 0.434 56 I N -0.076 120.427 120.570 -0.111 0.000 2.226 56 I HA -0.276 3.832 4.170 -0.102 0.000 0.245 56 I C 2.423 178.622 176.117 0.137 0.000 1.100 56 I CA 1.654 62.942 61.300 -0.020 0.000 1.374 56 I CB -0.387 37.577 38.000 -0.061 0.000 1.057 56 I HN 0.298 nan 8.210 nan 0.000 0.413 57 S N 0.384 116.220 115.700 0.228 0.000 2.368 57 S HA -0.199 4.209 4.470 -0.102 0.000 0.224 57 S C 1.701 176.331 174.600 0.051 0.000 1.029 57 S CA 1.643 59.922 58.200 0.131 0.000 0.988 57 S CB -0.218 63.064 63.200 0.137 0.000 0.838 57 S HN 0.367 nan 8.310 nan 0.000 0.462 58 D N 1.221 121.640 120.400 0.032 0.000 2.144 58 D HA 0.002 4.580 4.640 -0.102 0.000 0.200 58 D C 1.676 177.986 176.300 0.015 0.000 0.978 58 D CA 0.796 54.800 54.000 0.007 0.000 0.833 58 D CB -0.305 40.484 40.800 -0.019 0.000 0.961 58 D HN 0.398 nan 8.370 nan 0.000 0.470 59 L N -0.511 120.725 121.223 0.022 0.000 2.610 59 L HA 0.109 4.388 4.340 -0.102 0.000 0.232 59 L C 1.618 178.595 176.870 0.179 0.000 1.149 59 L CA 0.535 55.418 54.840 0.072 0.000 0.872 59 L CB -0.225 41.853 42.059 0.031 0.000 0.992 59 L HN 0.144 nan 8.230 nan 0.000 0.447 60 G N -0.278 108.591 108.800 0.117 0.000 2.179 60 G HA2 -0.305 3.593 3.960 -0.102 0.000 0.260 60 G HA3 -0.305 3.593 3.960 -0.102 0.000 0.260 60 G C 0.870 175.857 174.900 0.146 0.000 0.977 60 G CA 0.444 45.610 45.100 0.110 0.000 0.641 60 G HN 0.321 nan 8.290 nan 0.000 0.533 61 L N 0.127 121.454 121.223 0.174 0.000 2.093 61 L HA 0.030 4.309 4.340 -0.102 0.000 0.208 61 L C 2.777 179.848 176.870 0.335 0.000 1.085 61 L CA 1.910 56.895 54.840 0.242 0.000 0.755 61 L CB -0.402 41.685 42.059 0.048 0.000 0.904 61 L HN 0.376 nan 8.230 nan 0.000 0.435 62 K N 0.427 120.951 120.400 0.207 0.000 2.044 62 K HA -0.239 4.020 4.320 -0.102 0.000 0.210 62 K C 1.353 177.971 176.600 0.031 0.000 1.049 62 K CA 1.997 58.344 56.287 0.100 0.000 0.927 62 K CB -0.067 32.303 32.500 -0.216 0.000 0.713 62 K HN 0.290 nan 8.250 nan 0.000 0.443 63 D N 0.121 120.529 120.400 0.014 0.000 2.363 63 D HA -0.051 4.527 4.640 -0.102 0.000 0.226 63 D C 1.512 177.837 176.300 0.042 0.000 1.020 63 D CA 0.633 54.622 54.000 -0.017 0.000 0.892 63 D CB 0.177 40.947 40.800 -0.050 0.000 0.900 63 D HN 0.405 nan 8.370 nan 0.000 0.531 64 M N -1.059 118.634 119.600 0.155 0.000 2.541 64 M HA 0.120 4.538 4.480 -0.102 0.000 0.252 64 M C 1.349 177.761 176.300 0.186 0.000 1.125 64 M CA 0.678 56.120 55.300 0.237 0.000 1.091 64 M CB 0.880 33.695 32.600 0.359 0.000 1.420 64 M HN 0.134 nan 8.290 nan 0.000 0.486 65 G N -0.759 108.096 108.800 0.090 0.000 2.367 65 G HA2 -0.191 3.707 3.960 -0.102 0.000 0.181 65 G HA3 -0.191 3.707 3.960 -0.102 0.000 0.181 65 G C -0.234 174.642 174.900 -0.039 0.000 1.000 65 G CA -0.717 44.388 45.100 0.010 0.000 0.693 65 G HN 0.378 nan 8.290 nan 0.000 0.480 66 Y N 2.561 122.948 120.300 0.144 0.000 2.790 66 Y HA 0.340 4.829 4.550 -0.102 0.000 0.348 66 Y C 1.912 177.936 175.900 0.206 0.000 1.183 66 Y CA 0.721 58.923 58.100 0.171 0.000 2.002 66 Y CB -0.008 38.551 38.460 0.165 0.000 2.086 66 Y HN 0.236 nan 8.280 nan 0.000 0.412 67 K N 0.205 120.729 120.400 0.208 0.000 2.186 67 K HA -0.020 4.238 4.320 -0.102 0.000 0.202 67 K C -0.449 176.240 176.600 0.149 0.000 1.052 67 K CA 0.509 56.858 56.287 0.103 0.000 0.965 67 K CB 0.168 32.556 32.500 -0.187 0.000 0.746 67 K HN 0.291 nan 8.250 nan 0.000 0.457 68 Y N 1.532 121.913 120.300 0.135 0.000 2.452 68 Y HA 0.102 4.590 4.550 -0.103 0.000 0.348 68 Y C 0.188 176.099 175.900 0.019 0.000 0.985 68 Y CA -0.667 57.418 58.100 -0.025 0.000 1.214 68 Y CB 0.450 38.694 38.460 -0.360 0.000 1.136 68 Y HN -0.094 nan 8.280 nan 0.000 0.523 69 I N 6.528 127.199 120.570 0.168 0.000 2.291 69 I HA 0.192 4.300 4.170 -0.102 0.000 0.290 69 I C -0.157 176.062 176.117 0.170 0.000 1.050 69 I CA -0.616 60.797 61.300 0.188 0.000 1.245 69 I CB 0.065 38.078 38.000 0.021 0.000 1.405 69 I HN 0.498 nan 8.210 nan 0.000 0.478 70 I N 6.956 127.583 120.570 0.094 0.000 2.328 70 I HA 0.222 4.330 4.170 -0.102 0.000 0.287 70 I C -0.078 176.036 176.117 -0.005 0.000 1.012 70 I CA -0.765 60.505 61.300 -0.051 0.000 1.195 70 I CB 1.533 39.434 38.000 -0.163 0.000 1.350 70 I HN 0.323 nan 8.210 nan 0.000 0.464 71 L N 6.613 127.844 121.223 0.013 0.000 2.319 71 L HA 0.339 4.617 4.340 -0.102 0.000 0.280 71 L C -0.129 176.773 176.870 0.054 0.000 1.099 71 L CA 0.613 55.496 54.840 0.072 0.000 0.828 71 L CB 0.799 42.907 42.059 0.082 0.000 1.150 71 L HN 0.576 nan 8.230 nan 0.000 0.442 72 D N 1.964 122.415 120.400 0.085 0.000 2.358 72 D HA 0.141 4.719 4.640 -0.102 0.000 0.287 72 D C -0.478 175.784 176.300 -0.062 0.000 1.181 72 D CA -0.196 53.778 54.000 -0.043 0.000 1.103 72 D CB 0.496 41.258 40.800 -0.064 0.000 1.168 72 D HN 0.702 nan 8.370 nan 0.000 0.552 73 D N -1.382 118.744 120.400 -0.455 0.000 2.398 73 D HA 0.130 4.709 4.640 -0.102 0.000 0.247 73 D C -0.150 176.138 176.300 -0.021 0.000 1.227 73 D CA -0.152 53.645 54.000 -0.338 0.000 0.980 73 D CB 0.543 40.976 40.800 -0.612 0.000 1.106 73 D HN 0.612 nan 8.370 nan 0.000 0.493 74 c N 0.941 119.301 118.600 -0.400 0.000 4.533 74 c HA -0.104 4.405 4.570 -0.102 0.000 0.304 74 c C 1.362 175.294 174.090 -0.263 0.000 1.316 74 c CA 0.028 55.840 56.329 -0.860 0.000 2.053 74 c CB -2.678 39.697 42.510 -0.226 0.000 1.242 74 c HN 0.722 nan 8.230 nan 0.000 0.758 75 W N 0.586 121.790 121.300 -0.159 0.000 2.873 75 W HA 0.345 4.943 4.660 -0.102 0.000 0.282 75 W C 0.609 177.270 176.519 0.236 0.000 1.118 75 W CA 0.626 58.100 57.345 0.216 0.000 1.480 75 W CB -1.178 28.396 29.460 0.191 0.000 0.954 75 W HN 0.615 nan 8.180 nan 0.000 0.591 76 S N 1.357 116.649 115.700 -0.681 0.000 2.672 76 S HA 0.402 4.811 4.470 -0.102 0.000 0.276 76 S C 0.868 175.458 174.600 -0.017 0.000 1.207 76 S CA 0.227 58.100 58.200 -0.545 0.000 1.002 76 S CB 1.898 64.441 63.200 -1.095 0.000 0.998 76 S HN 0.157 nan 8.310 nan 0.000 0.542 77 S N -0.183 115.540 115.700 0.038 0.000 2.524 77 S HA 0.608 5.017 4.470 -0.102 0.000 0.222 77 S C 0.909 175.539 174.600 0.049 0.000 1.040 77 S CA 0.178 58.442 58.200 0.106 0.000 0.915 77 S CB -0.171 63.098 63.200 0.115 0.000 0.831 77 S HN 1.654 nan 8.310 nan 0.000 0.492 78 G N 0.629 109.427 108.800 -0.004 0.000 2.367 78 G HA2 0.400 4.299 3.960 -0.102 0.000 0.272 78 G HA3 0.400 4.299 3.960 -0.102 0.000 0.272 78 G C -1.952 172.921 174.900 -0.045 0.000 1.271 78 G CA -1.140 43.950 45.100 -0.017 0.000 0.893 78 G HN 0.245 nan 8.290 nan 0.000 0.485 79 R N 0.579 121.064 120.500 -0.025 0.000 2.637 79 R HA 0.509 4.787 4.340 -0.102 0.000 0.291 79 R C -0.702 175.608 176.300 0.017 0.000 0.963 79 R CA -0.613 55.473 56.100 -0.023 0.000 0.901 79 R CB 1.835 32.114 30.300 -0.035 0.000 1.160 79 R HN 0.803 nan 8.270 nan 0.000 0.457 80 D N 0.267 120.696 120.400 0.047 0.000 2.447 80 D HA -0.006 4.573 4.640 -0.102 0.000 0.265 80 D C 0.938 177.277 176.300 0.067 0.000 1.250 80 D CA -0.465 53.574 54.000 0.065 0.000 1.046 80 D CB 0.462 41.315 40.800 0.088 0.000 1.095 80 D HN 0.373 nan 8.370 nan 0.000 0.555 81 S N -0.956 114.780 115.700 0.060 0.000 2.402 81 S HA -0.233 4.175 4.470 -0.102 0.000 0.233 81 S C 1.045 175.688 174.600 0.071 0.000 1.030 81 S CA 1.282 59.513 58.200 0.052 0.000 1.003 81 S CB -0.476 62.748 63.200 0.040 0.000 0.813 81 S HN 0.506 nan 8.310 nan 0.000 0.477 82 D N 1.030 121.496 120.400 0.110 0.000 2.349 82 D HA 0.310 4.888 4.640 -0.102 0.000 0.224 82 D C 1.566 178.006 176.300 0.233 0.000 1.029 82 D CA 0.803 54.907 54.000 0.173 0.000 0.879 82 D CB -0.055 40.856 40.800 0.185 0.000 0.906 82 D HN 0.584 nan 8.370 nan 0.000 0.528 83 G N -0.012 108.875 108.800 0.145 0.000 2.253 83 G HA2 -0.308 3.590 3.960 -0.102 0.000 0.251 83 G HA3 -0.308 3.590 3.960 -0.102 0.000 0.251 83 G C 0.382 175.293 174.900 0.018 0.000 0.998 83 G CA -0.180 44.954 45.100 0.056 0.000 0.621 83 G HN 0.275 nan 8.290 nan 0.000 0.524 84 F N 0.993 120.924 119.950 -0.031 0.000 2.545 84 F HA 0.508 4.973 4.527 -0.103 0.000 0.348 84 F C 1.504 177.214 175.800 -0.150 0.000 1.163 84 F CA -0.198 57.769 58.000 -0.055 0.000 1.331 84 F CB 0.379 39.401 39.000 0.037 0.000 1.138 84 F HN 0.080 nan 8.300 nan 0.000 0.602 85 L N 2.193 123.278 121.223 -0.230 0.000 2.439 85 L HA 0.298 4.577 4.340 -0.102 0.000 0.269 85 L C -0.490 176.200 176.870 -0.300 0.000 1.179 85 L CA -0.275 54.288 54.840 -0.462 0.000 0.828 85 L CB 0.472 41.993 42.059 -0.897 0.000 1.106 85 L HN 0.212 nan 8.230 nan 0.000 0.467 86 V N 2.305 122.139 119.914 -0.133 0.000 2.483 86 V HA 0.505 4.564 4.120 -0.102 0.000 0.297 86 V C 0.180 176.364 176.094 0.150 0.000 1.027 86 V CA -0.793 61.555 62.300 0.080 0.000 0.855 86 V CB 1.647 33.521 31.823 0.085 0.000 0.995 86 V HN 0.866 nan 8.190 nan 0.000 0.424 87 A N 3.057 126.121 122.820 0.407 0.000 2.401 87 A HA 0.325 4.583 4.320 -0.102 0.000 0.259 87 A C 0.324 178.154 177.584 0.410 0.000 1.103 87 A CA -0.192 52.180 52.037 0.558 0.000 0.789 87 A CB 0.163 19.564 19.000 0.668 0.000 1.035 87 A HN 0.856 nan 8.150 nan 0.000 0.491 88 D N 2.437 123.094 120.400 0.429 0.000 2.356 88 D HA -0.050 4.529 4.640 -0.102 0.000 0.272 88 D C 1.397 177.890 176.300 0.322 0.000 1.337 88 D CA 0.315 54.509 54.000 0.323 0.000 0.970 88 D CB 0.478 41.456 40.800 0.297 0.000 1.092 88 D HN 0.698 nan 8.370 nan 0.000 0.516 89 E N 2.759 123.097 120.200 0.230 0.000 2.265 89 E HA -0.227 4.062 4.350 -0.102 0.000 0.196 89 E C 0.964 177.628 176.600 0.107 0.000 0.996 89 E CA 0.502 57.012 56.400 0.184 0.000 0.832 89 E CB 0.044 29.827 29.700 0.139 0.000 0.756 89 E HN 0.432 nan 8.360 nan 0.000 0.491 90 Q N 1.296 121.145 119.800 0.082 0.000 2.084 90 Q HA -0.073 4.206 4.340 -0.102 0.000 0.202 90 Q C 1.840 177.812 176.000 -0.047 0.000 0.978 90 Q CA 1.490 57.308 55.803 0.025 0.000 0.844 90 Q CB -0.096 28.662 28.738 0.033 0.000 0.898 90 Q HN 0.416 nan 8.270 nan 0.000 0.426 91 K N -0.989 119.355 120.400 -0.094 0.000 2.166 91 K HA 0.060 4.318 4.320 -0.102 0.000 0.201 91 K C 0.044 176.206 176.600 -0.730 0.000 1.052 91 K CA 0.418 56.447 56.287 -0.431 0.000 0.969 91 K CB 0.383 32.589 32.500 -0.490 0.000 0.761 91 K HN 0.015 nan 8.250 nan 0.000 0.459 92 F N 1.125 121.155 119.950 0.134 0.000 2.686 92 F HA 0.244 4.709 4.527 -0.102 0.000 0.365 92 F C -2.077 173.777 175.800 0.090 0.000 1.196 92 F CA -2.053 56.023 58.000 0.126 0.000 1.198 92 F CB 1.656 40.778 39.000 0.202 0.000 1.454 92 F HN -0.124 nan 8.300 nan 0.000 0.539 93 P HA 0.017 nan 4.420 nan 0.000 0.241 93 P C 0.468 177.781 177.300 0.021 0.000 1.191 93 P CA 0.882 64.023 63.100 0.068 0.000 0.771 93 P CB 0.459 32.168 31.700 0.015 0.000 0.929 94 N N -0.464 118.223 118.700 -0.022 0.000 2.205 94 N HA 0.190 4.868 4.740 -0.102 0.000 0.201 94 N C 1.019 176.535 175.510 0.010 0.000 1.128 94 N CA 0.879 53.832 53.050 -0.163 0.000 0.867 94 N CB 0.875 38.900 38.487 -0.771 0.000 0.996 94 N HN 0.127 nan 8.380 nan 0.000 0.503 95 G N 0.960 109.843 108.800 0.138 0.000 2.757 95 G HA2 -0.232 3.667 3.960 -0.102 0.000 0.638 95 G HA3 -0.232 3.667 3.960 -0.102 0.000 0.638 95 G C 0.649 175.648 174.900 0.165 0.000 1.344 95 G CA -0.254 44.958 45.100 0.185 0.000 0.855 95 G HN -0.075 nan 8.290 nan 0.000 0.537 96 M N 0.623 120.292 119.600 0.114 0.000 2.248 96 M HA 0.110 4.529 4.480 -0.102 0.000 0.265 96 M C 2.877 179.166 176.300 -0.018 0.000 1.079 96 M CA 2.302 57.616 55.300 0.023 0.000 1.150 96 M CB -1.785 30.841 32.600 0.044 0.000 1.366 96 M HN 1.135 nan 8.290 nan 0.000 0.433 97 G N -0.923 107.889 108.800 0.019 0.000 2.485 97 G HA2 -0.295 3.603 3.960 -0.102 0.000 0.221 97 G HA3 -0.295 3.603 3.960 -0.102 0.000 0.221 97 G C 1.478 176.396 174.900 0.030 0.000 1.115 97 G CA 1.566 46.680 45.100 0.023 0.000 0.751 97 G HN 0.573 nan 8.290 nan 0.000 0.567 98 H N -0.335 118.719 119.070 -0.027 0.000 2.389 98 H HA 0.017 4.512 4.556 -0.102 0.000 0.299 98 H C 2.499 177.808 175.328 -0.032 0.000 1.081 98 H CA 1.490 57.534 56.048 -0.006 0.000 1.345 98 H CB 0.128 29.914 29.762 0.041 0.000 1.393 98 H HN 0.147 nan 8.280 nan 0.000 0.520 99 V N 0.651 120.570 119.914 0.009 0.000 2.379 99 V HA -0.196 3.863 4.120 -0.102 0.000 0.245 99 V C 2.737 178.555 176.094 -0.460 0.000 1.044 99 V CA 1.377 63.557 62.300 -0.200 0.000 1.036 99 V CB -1.171 30.455 31.823 -0.328 0.000 0.664 99 V HN 0.674 nan 8.190 nan 0.000 0.453 100 A N 0.396 122.862 122.820 -0.591 0.000 1.892 100 A HA -0.295 3.964 4.320 -0.102 0.000 0.218 100 A C 1.996 179.549 177.584 -0.053 0.000 1.188 100 A CA 2.286 54.079 52.037 -0.406 0.000 0.631 100 A CB -0.727 18.289 19.000 0.027 0.000 0.822 100 A HN 0.546 nan 8.150 nan 0.000 0.447 101 D N -1.180 119.238 120.400 0.029 0.000 2.097 101 D HA -0.156 4.423 4.640 -0.102 0.000 0.195 101 D C 1.834 178.119 176.300 -0.024 0.000 0.989 101 D CA 1.399 55.429 54.000 0.050 0.000 0.827 101 D CB -0.649 40.094 40.800 -0.095 0.000 0.966 101 D HN 0.542 nan 8.370 nan 0.000 0.456 102 H N 0.497 119.479 119.070 -0.147 0.000 2.353 102 H HA -0.068 4.426 4.556 -0.103 0.000 0.298 102 H C 2.408 177.706 175.328 -0.050 0.000 1.103 102 H CA 0.896 56.876 56.048 -0.114 0.000 1.293 102 H CB -0.294 29.387 29.762 -0.135 0.000 1.372 102 H HN 0.158 nan 8.280 nan 0.000 0.501 103 L N -0.707 120.534 121.223 0.030 0.000 2.027 103 L HA -0.184 4.095 4.340 -0.102 0.000 0.206 103 L C 2.544 179.445 176.870 0.051 0.000 1.074 103 L CA 1.285 56.143 54.840 0.029 0.000 0.745 103 L CB -0.576 41.402 42.059 -0.136 0.000 0.898 103 L HN 0.316 nan 8.230 nan 0.000 0.433 104 H N -0.512 118.609 119.070 0.086 0.000 2.352 104 H HA -0.152 4.343 4.556 -0.103 0.000 0.299 104 H C 2.116 177.459 175.328 0.026 0.000 1.097 104 H CA 1.615 57.695 56.048 0.053 0.000 1.311 104 H CB -0.096 29.680 29.762 0.025 0.000 1.377 104 H HN 0.275 nan 8.280 nan 0.000 0.504 105 N N 0.299 119.074 118.700 0.125 0.000 2.205 105 N HA -0.136 4.542 4.740 -0.102 0.000 0.186 105 N C 1.165 176.705 175.510 0.050 0.000 1.015 105 N CA 0.928 54.010 53.050 0.055 0.000 0.862 105 N CB -0.183 38.302 38.487 -0.003 0.000 0.986 105 N HN 0.292 nan 8.380 nan 0.000 0.429 106 N N 0.165 118.919 118.700 0.089 0.000 2.276 106 N HA 0.070 4.749 4.740 -0.102 0.000 0.212 106 N C -0.615 174.828 175.510 -0.111 0.000 1.127 106 N CA -0.019 53.059 53.050 0.047 0.000 0.834 106 N CB 0.003 38.601 38.487 0.185 0.000 1.014 106 N HN -0.135 nan 8.380 nan 0.000 0.491 107 S N -0.997 114.664 115.700 -0.065 0.000 3.490 107 S HA -0.202 4.206 4.470 -0.102 0.000 0.301 107 S C 0.031 174.495 174.600 -0.227 0.000 1.233 107 S CA 0.427 58.549 58.200 -0.131 0.000 0.914 107 S CB -2.105 60.989 63.200 -0.176 0.000 1.047 107 S HN 0.400 nan 8.310 nan 0.000 0.602 108 F N 0.344 120.260 119.950 -0.056 0.000 2.380 108 F HA 0.673 5.138 4.527 -0.102 0.000 0.319 108 F C 0.817 176.524 175.800 -0.154 0.000 1.113 108 F CA -0.794 57.148 58.000 -0.097 0.000 1.056 108 F CB 0.633 39.587 39.000 -0.077 0.000 1.289 108 F HN 0.031 nan 8.300 nan 0.000 0.515 109 L N 1.328 122.588 121.223 0.061 0.000 2.342 109 L HA 0.407 4.685 4.340 -0.102 0.000 0.271 109 L C -1.255 175.686 176.870 0.119 0.000 1.008 109 L CA -0.866 53.947 54.840 -0.046 0.000 0.818 109 L CB 1.906 43.758 42.059 -0.344 0.000 1.296 109 L HN 0.394 nan 8.230 nan 0.000 0.427 110 F N 1.013 120.955 119.950 -0.013 0.000 2.436 110 F HA 0.760 5.226 4.527 -0.103 0.000 0.340 110 F C 0.186 176.073 175.800 0.144 0.000 1.113 110 F CA -1.001 57.008 58.000 0.016 0.000 1.022 110 F CB 1.627 40.588 39.000 -0.065 0.000 1.128 110 F HN 0.297 nan 8.300 nan 0.000 0.466 111 G N 6.962 115.519 108.800 -0.404 0.000 2.513 111 G HA2 0.611 4.510 3.960 -0.102 0.000 0.317 111 G HA3 0.611 4.510 3.960 -0.102 0.000 0.317 111 G C -1.316 173.219 174.900 -0.609 0.000 1.277 111 G CA -0.797 44.108 45.100 -0.325 0.000 0.955 111 G HN 0.636 nan 8.290 nan 0.000 0.484 112 M N 0.642 119.940 119.600 -0.503 0.000 2.796 112 M HA 0.488 4.907 4.480 -0.102 0.000 0.303 112 M C -1.421 174.764 176.300 -0.192 0.000 1.240 112 M CA -1.012 54.001 55.300 -0.479 0.000 0.831 112 M CB 2.889 35.102 32.600 -0.645 0.000 1.750 112 M HN 0.598 nan 8.290 nan 0.000 0.484 113 Y N -0.320 119.890 120.300 -0.150 0.000 2.485 113 Y HA 0.682 5.171 4.550 -0.103 0.000 0.345 113 Y C -0.731 175.392 175.900 0.372 0.000 0.998 113 Y CA -0.199 57.969 58.100 0.113 0.000 1.059 113 Y CB 1.912 40.477 38.460 0.174 0.000 1.234 113 Y HN 0.706 nan 8.280 nan 0.000 0.461 114 S N 2.394 117.888 115.700 -0.344 0.000 2.672 114 S HA 0.677 5.086 4.470 -0.102 0.000 0.271 114 S C -1.856 172.479 174.600 -0.441 0.000 1.171 114 S CA -0.606 57.545 58.200 -0.082 0.000 0.817 114 S CB 1.358 64.831 63.200 0.455 0.000 1.150 114 S HN 0.763 nan 8.310 nan 0.000 0.478 115 S N 0.424 116.001 115.700 -0.204 0.000 2.538 115 S HA 0.682 5.091 4.470 -0.102 0.000 0.288 115 S C -0.461 173.811 174.600 -0.546 0.000 1.108 115 S CA -0.040 57.916 58.200 -0.407 0.000 0.971 115 S CB 1.358 64.481 63.200 -0.128 0.000 1.041 115 S HN 1.253 nan 8.310 nan 0.000 0.483 116 A N 3.442 125.659 122.820 -1.005 0.000 3.051 116 A HA 0.602 4.860 4.320 -0.102 0.000 0.257 116 A C 0.790 178.153 177.584 -0.368 0.000 1.785 116 A CA 0.355 51.914 52.037 -0.797 0.000 1.420 116 A CB -1.382 16.904 19.000 -1.189 0.000 1.063 116 A HN 1.207 nan 8.150 nan 0.000 0.630 117 G N -1.165 107.516 108.800 -0.197 0.000 2.550 117 G HA2 0.373 4.272 3.960 -0.102 0.000 0.293 117 G HA3 0.373 4.272 3.960 -0.102 0.000 0.293 117 G C 0.264 175.116 174.900 -0.081 0.000 1.402 117 G CA 0.108 45.158 45.100 -0.083 0.000 0.784 117 G HN 0.207 nan 8.290 nan 0.000 0.482 118 E N -1.457 118.672 120.200 -0.119 0.000 2.077 118 E HA -0.003 4.285 4.350 -0.102 0.000 0.193 118 E C -0.239 176.010 176.600 -0.584 0.000 0.989 118 E CA 1.153 57.305 56.400 -0.414 0.000 0.800 118 E CB -0.001 29.355 29.700 -0.573 0.000 0.746 118 E HN 0.454 nan 8.360 nan 0.000 0.452 119 Y N -0.825 119.497 120.300 0.037 0.000 2.633 119 Y HA 0.246 4.735 4.550 -0.103 0.000 0.339 119 Y C 0.484 176.512 175.900 0.215 0.000 1.045 119 Y CA -1.092 57.025 58.100 0.029 0.000 1.098 119 Y CB 1.508 39.834 38.460 -0.224 0.000 1.296 119 Y HN -0.165 nan 8.280 nan 0.000 0.494 120 T N -3.225 111.582 114.554 0.421 0.000 2.816 120 T HA 0.090 4.379 4.350 -0.102 0.000 0.282 120 T C 0.883 175.890 174.700 0.512 0.000 0.993 120 T CA -0.661 61.708 62.100 0.449 0.000 0.994 120 T CB 0.675 69.870 68.868 0.545 0.000 1.025 120 T HN 0.847 nan 8.240 nan 0.000 0.529 121 c N 0.683 119.543 118.600 0.432 0.000 2.422 121 c HA 0.181 4.690 4.570 -0.102 0.000 0.286 121 c C 2.855 177.145 174.090 0.334 0.000 1.412 121 c CA 0.626 57.157 56.329 0.337 0.000 1.786 121 c CB -2.073 40.548 42.510 0.186 0.000 1.835 121 c HN 0.980 nan 8.230 nan 0.000 0.533 122 A N -0.807 122.225 122.820 0.353 0.000 2.348 122 A HA 0.495 4.753 4.320 -0.102 0.000 0.224 122 A C 1.633 179.408 177.584 0.319 0.000 1.227 122 A CA 1.027 53.298 52.037 0.390 0.000 0.885 122 A CB -0.329 18.960 19.000 0.481 0.000 0.933 122 A HN 1.121 nan 8.150 nan 0.000 0.506 123 G N -2.041 106.912 108.800 0.255 0.000 2.148 123 G HA2 -0.214 3.684 3.960 -0.102 0.000 0.203 123 G HA3 -0.214 3.684 3.960 -0.102 0.000 0.203 123 G C -0.152 174.637 174.900 -0.186 0.000 0.993 123 G CA 0.037 45.073 45.100 -0.107 0.000 0.661 123 G HN 0.348 nan 8.290 nan 0.000 0.518 124 Y N 0.089 120.432 120.300 0.072 0.000 2.458 124 Y HA 0.571 5.060 4.550 -0.102 0.000 0.322 124 Y C -1.786 174.180 175.900 0.110 0.000 1.259 124 Y CA -2.575 55.548 58.100 0.038 0.000 1.302 124 Y CB 0.498 38.928 38.460 -0.049 0.000 1.314 124 Y HN -0.082 nan 8.280 nan 0.000 0.509 125 P HA 0.025 nan 4.420 nan 0.000 0.261 125 P C -0.156 177.193 177.300 0.082 0.000 1.173 125 P CA 0.414 63.564 63.100 0.083 0.000 0.760 125 P CB 0.369 32.053 31.700 -0.028 0.000 0.783 126 G N 0.944 109.757 108.800 0.022 0.000 2.537 126 G HA2 0.376 4.275 3.960 -0.102 0.000 0.323 126 G HA3 0.376 4.275 3.960 -0.102 0.000 0.323 126 G C 0.312 175.218 174.900 0.009 0.000 1.207 126 G CA -0.487 44.634 45.100 0.035 0.000 0.976 126 G HN 0.315 nan 8.290 nan 0.000 0.487 127 S N -0.568 115.175 115.700 0.070 0.000 2.540 127 S HA 0.087 4.496 4.470 -0.102 0.000 0.218 127 S C 0.536 175.167 174.600 0.051 0.000 0.977 127 S CA -0.414 57.849 58.200 0.105 0.000 0.918 127 S CB -0.039 63.344 63.200 0.305 0.000 0.806 127 S HN 0.371 nan 8.310 nan 0.000 0.496 128 L N 2.754 123.968 121.223 -0.015 0.000 2.477 128 L HA 0.449 4.728 4.340 -0.102 0.000 0.272 128 L C 1.189 178.024 176.870 -0.059 0.000 1.157 128 L CA 1.111 55.923 54.840 -0.048 0.000 0.889 128 L CB -0.506 41.501 42.059 -0.088 0.000 1.158 128 L HN 0.371 nan 8.230 nan 0.000 0.473 129 G N 4.343 113.112 108.800 -0.051 0.000 2.184 129 G HA2 -0.336 3.562 3.960 -0.102 0.000 0.264 129 G HA3 -0.336 3.562 3.960 -0.102 0.000 0.264 129 G C 0.821 175.683 174.900 -0.064 0.000 0.975 129 G CA 0.622 45.688 45.100 -0.058 0.000 0.642 129 G HN 0.637 nan 8.290 nan 0.000 0.536 130 R N -0.291 120.171 120.500 -0.063 0.000 2.776 130 R HA 0.399 4.678 4.340 -0.102 0.000 0.391 130 R C 1.029 177.275 176.300 -0.090 0.000 1.116 130 R CA -0.091 55.955 56.100 -0.091 0.000 1.056 130 R CB 0.407 30.642 30.300 -0.108 0.000 1.369 130 R HN 0.301 nan 8.270 nan 0.000 0.590 131 E N 1.445 121.606 120.200 -0.065 0.000 2.046 131 E HA -0.140 4.149 4.350 -0.102 0.000 0.190 131 E C 1.218 177.767 176.600 -0.085 0.000 0.982 131 E CA 1.230 57.596 56.400 -0.058 0.000 0.800 131 E CB 0.238 29.905 29.700 -0.055 0.000 0.756 131 E HN 0.338 nan 8.360 nan 0.000 0.449 132 E N 0.535 120.679 120.200 -0.093 0.000 2.058 132 E HA -0.228 4.061 4.350 -0.102 0.000 0.194 132 E C 1.981 178.492 176.600 -0.148 0.000 0.997 132 E CA 1.397 57.744 56.400 -0.089 0.000 0.801 132 E CB -0.094 29.568 29.700 -0.064 0.000 0.746 132 E HN 0.233 nan 8.360 nan 0.000 0.450 133 E N 1.041 121.073 120.200 -0.280 0.000 2.058 133 E HA -0.204 4.085 4.350 -0.102 0.000 0.194 133 E C 1.732 177.997 176.600 -0.559 0.000 0.997 133 E CA 1.617 57.621 56.400 -0.660 0.000 0.801 133 E CB -0.130 29.096 29.700 -0.791 0.000 0.746 133 E HN 0.215 nan 8.360 nan 0.000 0.450 134 D N 0.116 120.320 120.400 -0.326 0.000 2.097 134 D HA -0.061 4.517 4.640 -0.102 0.000 0.197 134 D C 1.879 178.083 176.300 -0.160 0.000 0.984 134 D CA 1.489 55.326 54.000 -0.271 0.000 0.826 134 D CB -0.485 40.250 40.800 -0.107 0.000 0.973 134 D HN 0.212 nan 8.370 nan 0.000 0.460 135 A N 0.617 123.450 122.820 0.021 0.000 1.883 135 A HA -0.281 3.978 4.320 -0.102 0.000 0.217 135 A C 2.168 179.836 177.584 0.139 0.000 1.186 135 A CA 2.036 54.163 52.037 0.150 0.000 0.624 135 A CB -0.761 18.256 19.000 0.027 0.000 0.822 135 A HN 0.159 nan 8.150 nan 0.000 0.444 136 Q N -1.163 118.685 119.800 0.081 0.000 2.084 136 Q HA -0.144 4.134 4.340 -0.102 0.000 0.202 136 Q C 1.710 177.850 176.000 0.233 0.000 0.978 136 Q CA 2.008 57.909 55.803 0.163 0.000 0.844 136 Q CB -0.614 28.257 28.738 0.221 0.000 0.898 136 Q HN 0.652 nan 8.270 nan 0.000 0.426 137 F N -0.372 119.621 119.950 0.072 0.000 2.126 137 F HA -0.221 4.244 4.527 -0.102 0.000 0.299 137 F C 1.257 177.045 175.800 -0.021 0.000 1.096 137 F CA 1.420 59.453 58.000 0.055 0.000 1.255 137 F CB -0.275 38.659 39.000 -0.109 0.000 0.997 137 F HN 0.121 nan 8.300 nan 0.000 0.479 138 F N 0.618 120.659 119.950 0.151 0.000 2.146 138 F HA -0.013 4.453 4.527 -0.102 0.000 0.298 138 F C 2.615 178.397 175.800 -0.030 0.000 1.096 138 F CA 0.980 58.982 58.000 0.003 0.000 1.275 138 F CB -1.647 37.401 39.000 0.080 0.000 1.008 138 F HN 0.076 nan 8.300 nan 0.000 0.480 139 A N 0.429 123.358 122.820 0.182 0.000 1.877 139 A HA -0.188 4.071 4.320 -0.102 0.000 0.216 139 A C 2.153 179.771 177.584 0.057 0.000 1.186 139 A CA 1.847 53.953 52.037 0.116 0.000 0.620 139 A CB -0.859 18.202 19.000 0.100 0.000 0.822 139 A HN 0.320 nan 8.150 nan 0.000 0.443 140 N N 0.787 119.497 118.700 0.017 0.000 2.149 140 N HA -0.135 4.543 4.740 -0.102 0.000 0.188 140 N C 0.533 176.002 175.510 -0.069 0.000 1.019 140 N CA 1.581 54.615 53.050 -0.026 0.000 0.857 140 N CB -0.613 37.857 38.487 -0.029 0.000 0.997 140 N HN 0.567 nan 8.380 nan 0.000 0.426 141 N N 0.602 119.214 118.700 -0.147 0.000 2.322 141 N HA 0.161 4.840 4.740 -0.102 0.000 0.216 141 N C -0.640 174.927 175.510 0.095 0.000 1.144 141 N CA -0.071 52.924 53.050 -0.091 0.000 0.830 141 N CB 0.181 38.512 38.487 -0.261 0.000 1.034 141 N HN 0.082 nan 8.380 nan 0.000 0.484 142 R N -0.836 119.730 120.500 0.111 0.000 3.267 142 R HA -0.133 4.145 4.340 -0.102 0.000 0.254 142 R C -1.007 175.506 176.300 0.354 0.000 0.993 142 R CA 0.109 56.322 56.100 0.188 0.000 0.670 142 R CB -2.311 28.074 30.300 0.140 0.000 1.125 142 R HN 0.011 nan 8.270 nan 0.000 0.434 143 V N 0.801 120.889 119.914 0.291 0.000 2.567 143 V HA 0.100 4.159 4.120 -0.102 0.000 0.289 143 V C 1.150 177.386 176.094 0.236 0.000 1.049 143 V CA -0.034 62.421 62.300 0.259 0.000 0.969 143 V CB 1.713 33.596 31.823 0.101 0.000 0.995 143 V HN 0.284 nan 8.190 nan 0.000 0.471 144 D N 2.090 122.654 120.400 0.273 0.000 2.417 144 D HA 0.119 4.697 4.640 -0.102 0.000 0.207 144 D C -0.462 176.101 176.300 0.437 0.000 1.075 144 D CA 0.670 54.885 54.000 0.357 0.000 0.851 144 D CB 0.982 42.035 40.800 0.420 0.000 0.976 144 D HN 0.514 nan 8.370 nan 0.000 0.505 145 Y N 0.849 121.229 120.300 0.134 0.000 2.436 145 Y HA 0.403 4.891 4.550 -0.103 0.000 0.327 145 Y C -2.159 173.694 175.900 -0.078 0.000 1.138 145 Y CA -1.218 56.935 58.100 0.090 0.000 1.042 145 Y CB 1.419 39.895 38.460 0.027 0.000 1.302 145 Y HN -0.230 nan 8.280 nan 0.000 0.439 146 L N 6.821 127.918 121.223 -0.212 0.000 2.372 146 L HA 0.543 4.822 4.340 -0.102 0.000 0.274 146 L C -1.136 175.640 176.870 -0.158 0.000 0.988 146 L CA -0.621 54.097 54.840 -0.204 0.000 0.833 146 L CB 1.345 43.259 42.059 -0.242 0.000 1.236 146 L HN 0.641 nan 8.230 nan 0.000 0.410 147 K N 4.325 124.725 120.400 0.000 0.000 2.285 147 K HA 0.222 4.481 4.320 -0.102 0.000 0.286 147 K C -1.786 174.854 176.600 0.067 0.000 1.072 147 K CA -0.410 55.929 56.287 0.087 0.000 0.913 147 K CB 0.508 33.169 32.500 0.268 0.000 1.067 147 K HN 0.619 nan 8.250 nan 0.000 0.479 148 Y N 3.853 124.094 120.300 -0.098 0.000 2.464 148 Y HA 0.387 4.875 4.550 -0.103 0.000 0.326 148 Y C -0.286 175.586 175.900 -0.047 0.000 0.969 148 Y CA -0.960 57.102 58.100 -0.063 0.000 1.270 148 Y CB 0.743 39.312 38.460 0.181 0.000 1.103 148 Y HN 0.746 nan 8.280 nan 0.000 0.491 149 A N 3.456 126.064 122.820 -0.354 0.000 2.275 149 A HA 0.316 4.575 4.320 -0.102 0.000 0.282 149 A C 0.422 177.786 177.584 -0.367 0.000 1.275 149 A CA -0.138 51.723 52.037 -0.294 0.000 0.842 149 A CB 0.366 19.289 19.000 -0.128 0.000 1.280 149 A HN 0.728 nan 8.150 nan 0.000 0.508 150 N N -2.220 116.224 118.700 -0.428 0.000 2.241 150 N HA 0.150 4.828 4.740 -0.102 0.000 0.238 150 N C -1.111 174.252 175.510 -0.246 0.000 1.244 150 N CA -0.197 52.556 53.050 -0.495 0.000 0.880 150 N CB 0.072 37.896 38.487 -1.105 0.000 1.179 150 N HN 0.519 nan 8.380 nan 0.000 0.513 151 c N 0.841 119.408 118.600 -0.055 0.000 2.536 151 c HA 0.278 4.786 4.570 -0.102 0.000 0.396 151 c C 0.075 174.175 174.090 0.017 0.000 1.279 151 c CA -0.031 56.282 56.329 -0.027 0.000 2.148 151 c CB -1.544 41.002 42.510 0.060 0.000 2.584 151 c HN 0.657 nan 8.230 nan 0.000 0.579 152 Y N 1.383 121.728 120.300 0.076 0.000 3.078 152 Y HA -0.239 4.250 4.550 -0.102 0.000 0.202 152 Y C 1.079 176.981 175.900 0.003 0.000 1.322 152 Y CA 0.677 58.819 58.100 0.070 0.000 1.118 152 Y CB -1.889 36.664 38.460 0.155 0.000 1.343 152 Y HN 0.913 nan 8.280 nan 0.000 0.499 153 N N 0.441 119.177 118.700 0.061 0.000 2.370 153 N HA 0.048 4.727 4.740 -0.102 0.000 0.198 153 N C 0.132 175.688 175.510 0.076 0.000 1.156 153 N CA 0.463 53.526 53.050 0.022 0.000 0.839 153 N CB 0.086 38.560 38.487 -0.022 0.000 0.989 153 N HN 0.482 nan 8.380 nan 0.000 0.468 154 K N -0.760 119.705 120.400 0.109 0.000 3.071 154 K HA -0.178 4.080 4.320 -0.102 0.000 0.265 154 K C 0.744 177.409 176.600 0.107 0.000 1.060 154 K CA 0.366 56.709 56.287 0.092 0.000 0.767 154 K CB -2.020 30.499 32.500 0.031 0.000 1.241 154 K HN 0.556 nan 8.250 nan 0.000 0.486 155 G N 0.382 109.307 108.800 0.209 0.000 2.155 155 G HA2 -0.367 3.532 3.960 -0.102 0.000 0.257 155 G HA3 -0.367 3.532 3.960 -0.102 0.000 0.257 155 G C 0.082 175.033 174.900 0.085 0.000 0.983 155 G CA 0.664 45.871 45.100 0.178 0.000 0.676 155 G HN 0.549 nan 8.290 nan 0.000 0.528 156 Q N -0.412 119.500 119.800 0.187 0.000 3.170 156 Q HA 0.518 4.797 4.340 -0.102 0.000 0.346 156 Q C 0.195 176.316 176.000 0.203 0.000 1.333 156 Q CA 0.018 55.880 55.803 0.097 0.000 0.958 156 Q CB -0.231 28.527 28.738 0.033 0.000 1.600 156 Q HN 0.826 nan 8.270 nan 0.000 0.482 157 F N -4.208 115.738 119.950 -0.007 0.000 2.831 157 F HA 0.772 5.237 4.527 -0.103 0.000 0.318 157 F C 0.618 176.425 175.800 0.013 0.000 1.174 157 F CA -0.340 57.670 58.000 0.015 0.000 0.918 157 F CB 0.579 39.608 39.000 0.048 0.000 1.364 157 F HN 0.013 nan 8.300 nan 0.000 0.475 158 G N 0.195 108.975 108.800 -0.033 0.000 2.316 158 G HA2 0.167 4.066 3.960 -0.102 0.000 0.203 158 G HA3 0.167 4.066 3.960 -0.102 0.000 0.203 158 G C -0.069 174.810 174.900 -0.036 0.000 0.999 158 G CA 0.108 45.115 45.100 -0.155 0.000 0.649 158 G HN 1.605 nan 8.290 nan 0.000 0.489 159 T N -2.355 112.183 114.554 -0.027 0.000 2.906 159 T HA 0.716 5.004 4.350 -0.102 0.000 0.295 159 T C -1.873 172.804 174.700 -0.039 0.000 1.075 159 T CA -0.929 61.157 62.100 -0.024 0.000 1.005 159 T CB 3.122 71.956 68.868 -0.057 0.000 1.136 159 T HN -0.123 nan 8.240 nan 0.000 0.498 160 P HA -0.110 nan 4.420 nan 0.000 0.215 160 P C 1.453 178.488 177.300 -0.441 0.000 1.157 160 P CA 1.080 64.057 63.100 -0.204 0.000 0.868 160 P CB 0.178 31.803 31.700 -0.126 0.000 0.788 161 E N -0.448 119.587 120.200 -0.275 0.000 2.038 161 E HA -0.211 4.077 4.350 -0.102 0.000 0.195 161 E C 2.005 178.534 176.600 -0.118 0.000 1.000 161 E CA 1.105 57.371 56.400 -0.223 0.000 0.803 161 E CB -0.593 29.053 29.700 -0.090 0.000 0.750 161 E HN 0.125 nan 8.360 nan 0.000 0.448 162 I N 0.326 120.855 120.570 -0.068 0.000 2.286 162 I HA -0.245 3.864 4.170 -0.102 0.000 0.248 162 I C 2.200 178.283 176.117 -0.056 0.000 1.115 162 I CA 1.159 62.450 61.300 -0.015 0.000 1.392 162 I CB -0.007 37.975 38.000 -0.030 0.000 1.065 162 I HN 0.063 nan 8.210 nan 0.000 0.418 163 S N -0.111 115.512 115.700 -0.129 0.000 2.383 163 S HA -0.221 4.188 4.470 -0.102 0.000 0.227 163 S C 1.786 176.162 174.600 -0.373 0.000 1.026 163 S CA 1.330 59.465 58.200 -0.109 0.000 0.981 163 S CB -0.480 62.727 63.200 0.013 0.000 0.818 163 S HN 0.647 nan 8.310 nan 0.000 0.472 164 Y N 2.224 121.914 120.300 -1.017 0.000 2.128 164 Y HA -0.240 4.248 4.550 -0.103 0.000 0.284 164 Y C 2.412 178.049 175.900 -0.438 0.000 1.154 164 Y CA 1.986 59.440 58.100 -1.078 0.000 1.149 164 Y CB -0.533 37.244 38.460 -1.138 0.000 0.976 164 Y HN 0.354 nan 8.280 nan 0.000 0.505 165 H N -0.078 118.817 119.070 -0.290 0.000 2.389 165 H HA -0.089 4.406 4.556 -0.102 0.000 0.299 165 H C 2.412 177.612 175.328 -0.213 0.000 1.081 165 H CA 1.675 57.563 56.048 -0.266 0.000 1.345 165 H CB -0.288 29.410 29.762 -0.108 0.000 1.393 165 H HN 0.362 nan 8.280 nan 0.000 0.520 166 R N 0.183 120.643 120.500 -0.066 0.000 2.091 166 R HA -0.170 4.108 4.340 -0.102 0.000 0.238 166 R C 1.647 177.836 176.300 -0.184 0.000 1.136 166 R CA 1.503 57.514 56.100 -0.148 0.000 0.959 166 R CB -0.180 29.987 30.300 -0.221 0.000 0.856 166 R HN 0.260 nan 8.270 nan 0.000 0.437 167 Y N -0.152 120.150 120.300 0.003 0.000 2.475 167 Y HA 0.034 4.523 4.550 -0.102 0.000 0.289 167 Y C 2.212 178.171 175.900 0.099 0.000 1.121 167 Y CA 0.867 59.067 58.100 0.167 0.000 1.257 167 Y CB 0.146 38.739 38.460 0.221 0.000 1.026 167 Y HN 0.033 nan 8.280 nan 0.000 0.555 168 K N 0.540 120.903 120.400 -0.061 0.000 2.155 168 K HA -0.122 4.136 4.320 -0.102 0.000 0.203 168 K C 2.243 178.798 176.600 -0.074 0.000 1.052 168 K CA 0.849 57.032 56.287 -0.174 0.000 0.948 168 K CB -0.154 32.044 32.500 -0.504 0.000 0.728 168 K HN 0.250 nan 8.250 nan 0.000 0.448 169 A N 1.301 124.091 122.820 -0.050 0.000 1.873 169 A HA -0.250 4.009 4.320 -0.102 0.000 0.218 169 A C 2.087 179.623 177.584 -0.080 0.000 1.193 169 A CA 2.060 54.068 52.037 -0.048 0.000 0.629 169 A CB -0.579 18.400 19.000 -0.037 0.000 0.826 169 A HN 0.447 nan 8.150 nan 0.000 0.447 170 M N -0.305 119.241 119.600 -0.091 0.000 2.254 170 M HA -0.011 4.408 4.480 -0.102 0.000 0.265 170 M C 2.205 178.231 176.300 -0.457 0.000 1.066 170 M CA 1.937 57.064 55.300 -0.288 0.000 1.123 170 M CB -0.678 31.596 32.600 -0.544 0.000 1.388 170 M HN 0.394 nan 8.290 nan 0.000 0.425 171 S N 0.091 115.563 115.700 -0.380 0.000 2.359 171 S HA -0.177 4.232 4.470 -0.102 0.000 0.224 171 S C 1.583 176.087 174.600 -0.161 0.000 1.035 171 S CA 1.975 59.953 58.200 -0.370 0.000 1.018 171 S CB -0.482 62.713 63.200 -0.008 0.000 0.876 171 S HN 0.574 nan 8.310 nan 0.000 0.448 172 D N 1.245 121.587 120.400 -0.096 0.000 2.117 172 D HA 0.056 4.635 4.640 -0.102 0.000 0.198 172 D C 2.246 178.504 176.300 -0.070 0.000 0.982 172 D CA 1.271 55.241 54.000 -0.050 0.000 0.828 172 D CB -0.714 40.066 40.800 -0.034 0.000 0.967 172 D HN 0.478 nan 8.370 nan 0.000 0.464 173 A N 0.552 123.309 122.820 -0.105 0.000 1.933 173 A HA -0.128 4.130 4.320 -0.102 0.000 0.218 173 A C 2.348 179.882 177.584 -0.083 0.000 1.175 173 A CA 0.965 52.948 52.037 -0.090 0.000 0.628 173 A CB -0.752 18.185 19.000 -0.105 0.000 0.814 173 A HN 0.212 nan 8.150 nan 0.000 0.444 174 L N -0.305 120.833 121.223 -0.141 0.000 2.056 174 L HA -0.177 4.101 4.340 -0.102 0.000 0.207 174 L C 2.598 179.433 176.870 -0.059 0.000 1.078 174 L CA 1.418 56.193 54.840 -0.109 0.000 0.749 174 L CB -0.597 41.336 42.059 -0.210 0.000 0.901 174 L HN 0.569 nan 8.230 nan 0.000 0.433 175 N N 0.682 119.346 118.700 -0.059 0.000 2.166 175 N HA -0.253 4.426 4.740 -0.102 0.000 0.186 175 N C 1.917 177.417 175.510 -0.018 0.000 1.019 175 N CA 1.318 54.349 53.050 -0.032 0.000 0.856 175 N CB 0.080 38.559 38.487 -0.013 0.000 0.993 175 N HN 0.286 nan 8.380 nan 0.000 0.426 176 K N 0.209 120.600 120.400 -0.016 0.000 2.152 176 K HA -0.111 4.147 4.320 -0.102 0.000 0.206 176 K C 1.816 178.420 176.600 0.007 0.000 1.048 176 K CA 1.694 57.978 56.287 -0.004 0.000 0.933 176 K CB -0.208 32.288 32.500 -0.006 0.000 0.721 176 K HN 0.361 nan 8.250 nan 0.000 0.447 177 T N -2.946 111.615 114.554 0.011 0.000 3.051 177 T HA 0.018 4.306 4.350 -0.102 0.000 0.269 177 T C 1.416 176.130 174.700 0.024 0.000 1.127 177 T CA 1.088 63.205 62.100 0.029 0.000 1.107 177 T CB -0.255 68.641 68.868 0.047 0.000 0.898 177 T HN 0.423 nan 8.240 nan 0.000 0.517 178 G N 1.480 110.287 108.800 0.012 0.000 2.189 178 G HA2 -0.356 3.542 3.960 -0.102 0.000 0.267 178 G HA3 -0.356 3.542 3.960 -0.102 0.000 0.267 178 G C 0.191 175.099 174.900 0.014 0.000 0.975 178 G CA 0.398 45.503 45.100 0.009 0.000 0.644 178 G HN 0.891 nan 8.290 nan 0.000 0.537 179 R N 1.219 121.734 120.500 0.025 0.000 2.297 179 R HA 0.505 4.784 4.340 -0.102 0.000 0.308 179 R C -2.360 173.965 176.300 0.040 0.000 1.029 179 R CA -1.778 54.346 56.100 0.039 0.000 0.929 179 R CB 0.725 31.061 30.300 0.060 0.000 1.046 179 R HN 0.026 nan 8.270 nan 0.000 0.461 180 P HA 0.013 nan 4.420 nan 0.000 0.265 180 P C -1.327 176.039 177.300 0.110 0.000 1.222 180 P CA -0.034 63.101 63.100 0.059 0.000 0.767 180 P CB 0.813 32.558 31.700 0.075 0.000 0.801 181 V N 5.242 125.211 119.914 0.091 0.000 2.525 181 V HA 0.263 4.321 4.120 -0.102 0.000 0.299 181 V C -0.343 175.851 176.094 0.167 0.000 1.034 181 V CA -0.742 61.642 62.300 0.139 0.000 0.863 181 V CB 1.496 33.357 31.823 0.063 0.000 0.999 181 V HN 0.353 nan 8.190 nan 0.000 0.423 182 F N 5.871 125.881 119.950 0.100 0.000 2.502 182 F HA 0.340 4.805 4.527 -0.103 0.000 0.371 182 F C -0.384 175.327 175.800 -0.147 0.000 1.083 182 F CA -0.190 57.823 58.000 0.022 0.000 1.174 182 F CB 0.206 39.233 39.000 0.045 0.000 1.096 182 F HN 0.559 nan 8.300 nan 0.000 0.545 183 Y N 5.942 126.150 120.300 -0.153 0.000 2.385 183 Y HA 0.346 4.834 4.550 -0.103 0.000 0.341 183 Y C -0.492 175.342 175.900 -0.111 0.000 0.965 183 Y CA -1.173 56.855 58.100 -0.119 0.000 1.180 183 Y CB 0.795 39.251 38.460 -0.007 0.000 1.139 183 Y HN 0.472 nan 8.280 nan 0.000 0.502 184 S N 7.537 123.094 115.700 -0.238 0.000 2.448 184 S HA 0.515 4.923 4.470 -0.102 0.000 0.320 184 S C -1.097 173.338 174.600 -0.276 0.000 1.071 184 S CA -0.674 57.387 58.200 -0.231 0.000 1.113 184 S CB -0.175 62.875 63.200 -0.249 0.000 0.972 184 S HN 0.539 nan 8.310 nan 0.000 0.465 185 L N 4.183 125.205 121.223 -0.335 0.000 2.397 185 L HA 0.392 4.671 4.340 -0.102 0.000 0.271 185 L C 0.428 177.159 176.870 -0.231 0.000 1.148 185 L CA 0.061 54.689 54.840 -0.354 0.000 0.825 185 L CB 0.994 42.782 42.059 -0.452 0.000 1.117 185 L HN 0.879 nan 8.230 nan 0.000 0.456 186 C N 4.415 123.548 119.300 -0.279 0.000 3.465 186 C HA 0.325 4.724 4.460 -0.102 0.000 0.193 186 C C 0.973 175.572 174.990 -0.651 0.000 1.515 186 C CA -0.592 58.259 59.018 -0.278 0.000 1.340 186 C CB -1.342 26.335 27.740 -0.105 0.000 1.928 186 C HN 0.901 nan 8.230 nan 0.000 0.510 187 N N -0.008 118.287 118.700 -0.674 0.000 2.203 187 N HA 0.029 4.707 4.740 -0.102 0.000 0.207 187 N C 0.585 175.778 175.510 -0.528 0.000 1.130 187 N CA -0.081 52.477 53.050 -0.819 0.000 0.861 187 N CB -0.094 38.091 38.487 -0.503 0.000 1.005 187 N HN 0.761 nan 8.380 nan 0.000 0.507 188 W N -0.005 121.295 121.300 -0.000 0.000 4.141 188 W HA -0.186 4.412 4.660 -0.103 0.000 0.336 188 W C 1.032 177.583 176.519 0.053 0.000 1.258 188 W CA 0.395 57.761 57.345 0.035 0.000 0.747 188 W CB -2.436 27.050 29.460 0.043 0.000 2.338 188 W HN 0.488 nan 8.180 nan 0.000 1.410 189 G N -0.131 108.758 108.800 0.148 0.000 2.159 189 G HA2 -0.362 3.536 3.960 -0.102 0.000 0.256 189 G HA3 -0.362 3.536 3.960 -0.102 0.000 0.256 189 G C 0.342 175.325 174.900 0.139 0.000 0.977 189 G CA 0.583 45.760 45.100 0.129 0.000 0.652 189 G HN 0.495 nan 8.290 nan 0.000 0.531 190 Q N 0.697 120.599 119.800 0.170 0.000 2.300 190 Q HA 0.343 4.622 4.340 -0.102 0.000 0.280 190 Q C 0.396 176.559 176.000 0.271 0.000 1.033 190 Q CA 0.653 56.593 55.803 0.227 0.000 0.903 190 Q CB 0.136 29.009 28.738 0.226 0.000 1.195 190 Q HN 0.382 nan 8.270 nan 0.000 0.386 191 D N 3.432 123.993 120.400 0.268 0.000 2.800 191 D HA -0.218 4.361 4.640 -0.102 0.000 0.232 191 D C -0.327 176.168 176.300 0.326 0.000 1.137 191 D CA 1.073 55.245 54.000 0.286 0.000 0.718 191 D CB -1.367 39.608 40.800 0.292 0.000 1.084 191 D HN 0.806 nan 8.370 nan 0.000 0.432 192 L N -1.533 119.759 121.223 0.115 0.000 3.632 192 L HA -0.259 4.019 4.340 -0.102 0.000 0.510 192 L C 1.758 178.179 176.870 -0.747 0.000 1.299 192 L CA 0.772 55.442 54.840 -0.283 0.000 0.829 192 L CB -2.307 39.635 42.059 -0.196 0.000 1.559 192 L HN 0.120 nan 8.230 nan 0.000 0.857 193 T N -0.591 113.508 114.554 -0.758 0.000 2.759 193 T HA -0.207 4.082 4.350 -0.102 0.000 0.269 193 T C 1.487 175.152 174.700 -1.724 0.000 1.042 193 T CA 1.996 63.127 62.100 -1.614 0.000 1.140 193 T CB -0.308 67.893 68.868 -1.112 0.000 0.864 193 T HN 0.684 nan 8.240 nan 0.000 0.455 194 F N 0.059 119.460 119.950 -0.915 0.000 2.236 194 F HA -0.083 4.383 4.527 -0.102 0.000 0.302 194 F C 2.008 177.411 175.800 -0.661 0.000 1.073 194 F CA 0.472 58.043 58.000 -0.715 0.000 1.336 194 F CB -1.297 37.536 39.000 -0.279 0.000 1.040 194 F HN 0.182 nan 8.300 nan 0.000 0.507 195 Y N 0.146 119.848 120.300 -0.998 0.000 2.243 195 Y HA -0.132 4.357 4.550 -0.103 0.000 0.293 195 Y C 2.044 177.695 175.900 -0.416 0.000 1.124 195 Y CA 0.878 58.663 58.100 -0.525 0.000 1.159 195 Y CB -0.295 37.905 38.460 -0.434 0.000 1.008 195 Y HN 0.327 nan 8.280 nan 0.000 0.527 196 W N -2.115 118.958 121.300 -0.378 0.000 2.870 196 W HA 0.446 5.045 4.660 -0.102 0.000 0.358 196 W C 1.281 177.571 176.519 -0.381 0.000 1.043 196 W CA 0.597 57.746 57.345 -0.327 0.000 1.692 196 W CB -0.857 28.446 29.460 -0.261 0.000 1.100 196 W HN -0.027 nan 8.180 nan 0.000 0.557 197 G N 2.418 110.593 108.800 -1.040 0.000 2.402 197 G HA2 -0.320 3.578 3.960 -0.102 0.000 0.216 197 G HA3 -0.320 3.578 3.960 -0.102 0.000 0.216 197 G C 1.733 176.301 174.900 -0.553 0.000 1.162 197 G CA 2.235 46.662 45.100 -1.121 0.000 0.777 197 G HN 0.279 nan 8.290 nan 0.000 0.539 198 S N 0.764 116.168 115.700 -0.494 0.000 2.374 198 S HA -0.018 4.390 4.470 -0.102 0.000 0.227 198 S C 2.442 176.995 174.600 -0.078 0.000 1.037 198 S CA 1.748 59.917 58.200 -0.052 0.000 1.024 198 S CB -0.938 62.266 63.200 0.006 0.000 0.861 198 S HN 0.455 nan 8.310 nan 0.000 0.456 199 G N 1.287 110.042 108.800 -0.075 0.000 2.679 199 G HA2 0.228 4.127 3.960 -0.102 0.000 0.212 199 G HA3 0.228 4.127 3.960 -0.102 0.000 0.212 199 G C 1.285 176.079 174.900 -0.177 0.000 1.137 199 G CA 0.775 45.865 45.100 -0.017 0.000 0.787 199 G HN 0.905 nan 8.290 nan 0.000 0.534 200 I N -4.748 115.567 120.570 -0.425 0.000 4.670 200 I HA 0.714 4.822 4.170 -0.102 0.000 0.339 200 I C 0.419 175.999 176.117 -0.896 0.000 1.310 200 I CA -0.311 60.625 61.300 -0.606 0.000 1.288 200 I CB 0.772 38.693 38.000 -0.133 0.000 1.427 200 I HN 0.040 nan 8.210 nan 0.000 0.494 201 A N 1.046 123.381 122.820 -0.809 0.000 2.593 201 A HA 0.607 4.865 4.320 -0.102 0.000 0.290 201 A C -0.713 176.819 177.584 -0.086 0.000 1.126 201 A CA -0.557 51.278 52.037 -0.337 0.000 0.695 201 A CB 1.033 19.873 19.000 -0.266 0.000 1.290 201 A HN 0.170 nan 8.150 nan 0.000 0.414 202 N N -0.429 118.232 118.700 -0.065 0.000 2.414 202 N HA 0.185 4.864 4.740 -0.102 0.000 0.177 202 N C 0.001 175.419 175.510 -0.155 0.000 1.062 202 N CA 0.844 53.762 53.050 -0.221 0.000 0.890 202 N CB 0.517 38.438 38.487 -0.943 0.000 1.070 202 N HN 0.767 nan 8.380 nan 0.000 0.454 203 S N -0.288 115.357 115.700 -0.092 0.000 2.537 203 S HA 0.589 4.997 4.470 -0.102 0.000 0.271 203 S C -2.149 172.377 174.600 -0.124 0.000 1.148 203 S CA -1.153 56.911 58.200 -0.226 0.000 0.868 203 S CB 0.485 63.716 63.200 0.053 0.000 1.115 203 S HN 0.354 nan 8.310 nan 0.000 0.461 204 W N 1.106 122.324 121.300 -0.136 0.000 2.900 204 W HA 0.717 5.316 4.660 -0.103 0.000 0.336 204 W C -0.456 175.973 176.519 -0.150 0.000 1.064 204 W CA -1.080 56.122 57.345 -0.239 0.000 1.237 204 W CB 0.935 30.165 29.460 -0.384 0.000 1.391 204 W HN 0.548 nan 8.180 nan 0.000 0.468 205 R N 4.075 124.589 120.500 0.023 0.000 2.522 205 R HA 0.093 4.372 4.340 -0.102 0.000 0.284 205 R C 0.600 176.978 176.300 0.130 0.000 1.032 205 R CA -0.020 56.116 56.100 0.060 0.000 1.049 205 R CB 0.780 31.131 30.300 0.086 0.000 0.956 205 R HN 0.876 nan 8.270 nan 0.000 0.422 206 M N -1.044 118.639 119.600 0.139 0.000 2.346 206 M HA 0.190 4.609 4.480 -0.102 0.000 0.280 206 M C 0.027 176.433 176.300 0.178 0.000 1.075 206 M CA -0.437 54.971 55.300 0.180 0.000 0.989 206 M CB 0.253 32.954 32.600 0.168 0.000 1.447 206 M HN 0.361 nan 8.290 nan 0.000 0.511 207 S N -1.445 114.375 115.700 0.200 0.000 2.656 207 S HA 0.892 5.301 4.470 -0.102 0.000 0.273 207 S C 0.059 174.810 174.600 0.252 0.000 1.168 207 S CA -0.484 57.835 58.200 0.198 0.000 0.817 207 S CB 0.500 63.774 63.200 0.124 0.000 1.146 207 S HN 0.482 nan 8.310 nan 0.000 0.475 208 G N 0.168 109.046 108.800 0.129 0.000 2.634 208 G HA2 0.439 4.337 3.960 -0.102 0.000 0.255 208 G HA3 0.439 4.337 3.960 -0.102 0.000 0.255 208 G C -0.836 174.106 174.900 0.070 0.000 1.205 208 G CA -0.447 44.641 45.100 -0.021 0.000 0.884 208 G HN 0.728 nan 8.290 nan 0.000 0.549 209 D N -0.845 119.592 120.400 0.061 0.000 2.506 209 D HA 0.111 4.690 4.640 -0.102 0.000 0.234 209 D C 0.735 177.076 176.300 0.070 0.000 1.143 209 D CA -0.108 53.967 54.000 0.124 0.000 0.871 209 D CB 1.442 42.344 40.800 0.170 0.000 1.190 209 D HN 0.116 nan 8.370 nan 0.000 0.459 210 V N 1.838 121.809 119.914 0.096 0.000 3.003 210 V HA 0.382 4.440 4.120 -0.102 0.000 0.305 210 V C 0.377 176.436 176.094 -0.058 0.000 1.078 210 V CA 0.339 62.667 62.300 0.047 0.000 1.083 210 V CB 1.746 33.645 31.823 0.126 0.000 1.039 210 V HN 0.684 nan 8.190 nan 0.000 0.481 211 T N 3.085 117.579 114.554 -0.101 0.000 2.883 211 T HA 0.608 4.896 4.350 -0.102 0.000 0.296 211 T C -0.082 174.551 174.700 -0.112 0.000 1.117 211 T CA -0.064 61.960 62.100 -0.128 0.000 1.006 211 T CB 1.545 70.335 68.868 -0.130 0.000 1.191 211 T HN 1.160 nan 8.240 nan 0.000 0.508 212 A N 2.901 125.670 122.820 -0.084 0.000 2.958 212 A HA 0.383 4.642 4.320 -0.102 0.000 0.247 212 A C 0.155 177.716 177.584 -0.038 0.000 1.679 212 A CA 0.120 52.112 52.037 -0.074 0.000 1.345 212 A CB -0.508 18.461 19.000 -0.052 0.000 1.013 212 A HN 0.560 nan 8.150 nan 0.000 0.641 213 E N -0.890 119.283 120.200 -0.046 0.000 2.248 213 E HA 0.286 4.574 4.350 -0.102 0.000 0.267 213 E C -0.314 176.306 176.600 0.035 0.000 0.877 213 E CA -0.615 55.792 56.400 0.012 0.000 0.759 213 E CB 1.346 31.022 29.700 -0.041 0.000 1.182 213 E HN 0.310 nan 8.360 nan 0.000 0.418 214 F N 2.173 122.104 119.950 -0.032 0.000 2.187 214 F HA -0.133 4.332 4.527 -0.103 0.000 0.295 214 F C 2.023 177.787 175.800 -0.060 0.000 1.091 214 F CA 2.066 60.029 58.000 -0.063 0.000 1.308 214 F CB 0.471 39.471 39.000 -0.001 0.000 1.030 214 F HN 0.551 nan 8.300 nan 0.000 0.487 215 T N -3.395 111.195 114.554 0.060 0.000 2.966 215 T HA 0.175 4.463 4.350 -0.102 0.000 0.254 215 T C 1.045 175.733 174.700 -0.020 0.000 0.961 215 T CA -0.453 61.640 62.100 -0.011 0.000 0.915 215 T CB -0.413 68.523 68.868 0.114 0.000 1.186 215 T HN -0.002 nan 8.240 nan 0.000 0.505 216 R N 3.268 123.715 120.500 -0.088 0.000 2.549 216 R HA 0.110 4.389 4.340 -0.102 0.000 0.336 216 R C -2.501 173.629 176.300 -0.282 0.000 0.891 216 R CA -0.891 54.947 56.100 -0.437 0.000 1.102 216 R CB -0.134 29.713 30.300 -0.756 0.000 0.899 216 R HN 0.248 nan 8.270 nan 0.000 0.407 217 P HA 0.047 nan 4.420 nan 0.000 0.271 217 P C -1.120 176.069 177.300 -0.186 0.000 1.218 217 P CA 0.066 63.077 63.100 -0.148 0.000 0.780 217 P CB 0.709 32.358 31.700 -0.085 0.000 0.901 218 D N 0.090 120.403 120.400 -0.147 0.000 2.879 218 D HA 0.084 4.663 4.640 -0.102 0.000 0.236 218 D C 0.871 177.091 176.300 -0.133 0.000 1.171 218 D CA -0.301 53.602 54.000 -0.160 0.000 0.868 218 D CB 1.803 42.499 40.800 -0.173 0.000 1.598 218 D HN 0.276 nan 8.370 nan 0.000 0.497 219 S N 3.145 118.767 115.700 -0.130 0.000 2.442 219 S HA -0.135 4.273 4.470 -0.102 0.000 0.236 219 S C 1.410 175.931 174.600 -0.130 0.000 1.007 219 S CA 0.715 58.850 58.200 -0.109 0.000 0.965 219 S CB -0.040 63.107 63.200 -0.087 0.000 0.773 219 S HN 0.504 nan 8.310 nan 0.000 0.504 220 R N -0.433 119.978 120.500 -0.149 0.000 2.299 220 R HA 0.227 4.505 4.340 -0.102 0.000 0.197 220 R C 0.427 176.654 176.300 -0.120 0.000 0.971 220 R CA 0.469 56.498 56.100 -0.119 0.000 1.030 220 R CB -0.124 30.098 30.300 -0.129 0.000 0.932 220 R HN 0.456 nan 8.270 nan 0.000 0.477 221 c N 2.137 120.659 118.600 -0.129 0.000 3.169 221 c HA 0.403 4.912 4.570 -0.102 0.000 0.232 221 c C -1.468 172.561 174.090 -0.102 0.000 1.316 221 c CA -2.177 54.089 56.329 -0.106 0.000 1.545 221 c CB 0.595 43.066 42.510 -0.066 0.000 1.785 221 c HN 0.254 nan 8.230 nan 0.000 0.454 222 P HA 0.010 nan 4.420 nan 0.000 0.221 222 P C 0.438 177.720 177.300 -0.031 0.000 1.150 222 P CA 0.674 63.728 63.100 -0.077 0.000 0.800 222 P CB -0.081 31.574 31.700 -0.076 0.000 0.787 223 c N 3.113 121.703 118.600 -0.017 0.000 2.576 223 c HA 0.189 4.697 4.570 -0.102 0.000 0.401 223 c C 1.109 175.198 174.090 -0.001 0.000 1.314 223 c CA -0.676 55.655 56.329 0.002 0.000 1.855 223 c CB -0.812 41.712 42.510 0.023 0.000 2.537 223 c HN 0.374 nan 8.230 nan 0.000 0.578 224 D N 2.146 122.546 120.400 0.000 0.000 2.414 224 D HA 0.236 4.815 4.640 -0.102 0.000 0.259 224 D C 1.422 177.737 176.300 0.026 0.000 1.269 224 D CA -0.019 53.986 54.000 0.008 0.000 1.028 224 D CB 0.121 40.927 40.800 0.010 0.000 1.093 224 D HN 0.500 nan 8.370 nan 0.000 0.545 225 G N -1.090 107.735 108.800 0.041 0.000 2.462 225 G HA2 -0.232 3.666 3.960 -0.102 0.000 0.220 225 G HA3 -0.232 3.666 3.960 -0.102 0.000 0.220 225 G C 0.927 175.872 174.900 0.075 0.000 1.121 225 G CA 0.613 45.747 45.100 0.056 0.000 0.758 225 G HN 0.486 nan 8.290 nan 0.000 0.559 226 D N -0.177 120.266 120.400 0.072 0.000 2.333 226 D HA 0.015 4.594 4.640 -0.102 0.000 0.208 226 D C 1.119 177.442 176.300 0.039 0.000 0.984 226 D CA 0.223 54.275 54.000 0.087 0.000 0.873 226 D CB 0.188 41.032 40.800 0.073 0.000 0.935 226 D HN 0.421 nan 8.370 nan 0.000 0.521 227 E N 0.917 121.106 120.200 -0.018 0.000 2.028 227 E HA 0.005 4.293 4.350 -0.102 0.000 0.275 227 E C 0.534 177.073 176.600 -0.102 0.000 1.171 227 E CA -0.364 55.955 56.400 -0.134 0.000 1.186 227 E CB -0.128 29.529 29.700 -0.073 0.000 1.256 227 E HN 0.285 nan 8.360 nan 0.000 0.474 228 Y N 0.261 120.585 120.300 0.039 0.000 2.352 228 Y HA -0.011 4.479 4.550 -0.101 0.000 0.292 228 Y C 0.903 176.872 175.900 0.115 0.000 1.136 228 Y CA 0.226 58.353 58.100 0.046 0.000 1.227 228 Y CB -0.098 38.346 38.460 -0.026 0.000 0.991 228 Y HN 0.148 nan 8.280 nan 0.000 0.545 229 D N 1.219 121.456 120.400 -0.272 0.000 2.564 229 D HA 0.116 4.695 4.640 -0.102 0.000 0.226 229 D C -1.066 175.230 176.300 -0.005 0.000 1.149 229 D CA -0.551 53.436 54.000 -0.021 0.000 0.994 229 D CB -0.221 40.532 40.800 -0.078 0.000 1.029 229 D HN 0.377 nan 8.370 nan 0.000 0.517 230 c N 3.642 122.290 118.600 0.080 0.000 2.388 230 c HA 0.387 4.895 4.570 -0.102 0.000 0.362 230 c C 1.310 175.488 174.090 0.146 0.000 1.266 230 c CA -0.608 55.778 56.329 0.095 0.000 2.028 230 c CB 0.289 42.865 42.510 0.111 0.000 2.440 230 c HN 0.493 nan 8.230 nan 0.000 0.547 231 K N 3.081 123.569 120.400 0.146 0.000 2.352 231 K HA 0.060 4.318 4.320 -0.102 0.000 0.194 231 K C -0.089 176.638 176.600 0.210 0.000 1.038 231 K CA 0.752 57.142 56.287 0.172 0.000 1.023 231 K CB 0.240 32.821 32.500 0.134 0.000 0.840 231 K HN 0.835 nan 8.250 nan 0.000 0.519 232 Y N 0.605 120.943 120.300 0.063 0.000 2.705 232 Y HA 0.254 4.742 4.550 -0.103 0.000 0.355 232 Y C 1.036 176.936 175.900 0.001 0.000 1.039 232 Y CA -0.638 57.477 58.100 0.025 0.000 1.233 232 Y CB 0.880 39.349 38.460 0.016 0.000 1.103 232 Y HN -0.017 nan 8.280 nan 0.000 0.624 233 A N 3.286 126.248 122.820 0.237 0.000 1.917 233 A HA 0.070 4.329 4.320 -0.102 0.000 0.219 233 A C 1.682 179.217 177.584 -0.082 0.000 1.182 233 A CA 1.935 54.023 52.037 0.085 0.000 0.633 233 A CB -1.169 17.920 19.000 0.147 0.000 0.819 233 A HN 1.227 nan 8.150 nan 0.000 0.448 234 G N -1.369 107.313 108.800 -0.196 0.000 2.601 234 G HA2 -0.090 3.808 3.960 -0.102 0.000 0.261 234 G HA3 -0.090 3.808 3.960 -0.102 0.000 0.261 234 G C 0.122 174.975 174.900 -0.077 0.000 1.289 234 G CA 0.535 45.496 45.100 -0.233 0.000 0.920 234 G HN 1.934 nan 8.290 nan 0.000 0.571 235 F N -4.760 115.056 119.950 -0.223 0.000 2.985 235 F HA 0.715 5.181 4.527 -0.103 0.000 0.322 235 F C 0.581 176.382 175.800 0.001 0.000 1.187 235 F CA -0.408 57.508 58.000 -0.139 0.000 0.910 235 F CB 0.822 39.739 39.000 -0.138 0.000 1.411 235 F HN 0.936 nan 8.300 nan 0.000 0.492 236 H N -1.063 117.839 119.070 -0.280 0.000 2.839 236 H HA -0.174 4.320 4.556 -0.102 0.000 0.298 236 H C -0.552 174.658 175.328 -0.197 0.000 1.224 236 H CA 0.552 56.399 56.048 -0.336 0.000 1.144 236 H CB -1.756 27.673 29.762 -0.555 0.000 1.372 236 H HN 0.675 nan 8.280 nan 0.000 0.408 237 c N 1.971 120.541 118.600 -0.050 0.000 2.601 237 c HA 0.342 4.850 4.570 -0.102 0.000 0.409 237 c C 1.538 175.598 174.090 -0.050 0.000 1.293 237 c CA 0.042 56.349 56.329 -0.037 0.000 2.101 237 c CB 0.925 43.436 42.510 0.001 0.000 2.639 237 c HN 0.655 nan 8.230 nan 0.000 0.592 238 S N 2.391 118.049 115.700 -0.070 0.000 2.603 238 S HA 0.314 4.723 4.470 -0.102 0.000 0.268 238 S C 0.946 175.487 174.600 -0.099 0.000 1.317 238 S CA -0.462 57.677 58.200 -0.102 0.000 1.012 238 S CB 0.271 63.397 63.200 -0.123 0.000 0.926 238 S HN 0.584 nan 8.310 nan 0.000 0.539 239 I N 0.662 121.117 120.570 -0.191 0.000 2.194 239 I HA -0.203 3.905 4.170 -0.102 0.000 0.246 239 I C 2.407 178.445 176.117 -0.133 0.000 1.093 239 I CA 1.411 62.588 61.300 -0.205 0.000 1.355 239 I CB -0.285 37.422 38.000 -0.487 0.000 1.046 239 I HN 0.610 nan 8.210 nan 0.000 0.413 240 M N -0.261 119.117 119.600 -0.370 0.000 2.254 240 M HA -0.159 4.260 4.480 -0.102 0.000 0.265 240 M C 2.084 178.325 176.300 -0.099 0.000 1.066 240 M CA 1.273 56.400 55.300 -0.289 0.000 1.123 240 M CB -1.562 30.794 32.600 -0.407 0.000 1.388 240 M HN 0.379 nan 8.290 nan 0.000 0.425 241 N N 1.142 119.798 118.700 -0.072 0.000 2.120 241 N HA -0.128 4.550 4.740 -0.102 0.000 0.188 241 N C 1.651 177.169 175.510 0.014 0.000 1.024 241 N CA 1.319 54.358 53.050 -0.018 0.000 0.852 241 N CB 0.060 38.532 38.487 -0.024 0.000 1.003 241 N HN 0.354 nan 8.380 nan 0.000 0.424 242 I N 0.496 121.089 120.570 0.038 0.000 2.333 242 I HA -0.205 3.903 4.170 -0.102 0.000 0.246 242 I C 2.378 178.469 176.117 -0.042 0.000 1.106 242 I CA 0.320 61.643 61.300 0.039 0.000 1.411 242 I CB -0.205 37.870 38.000 0.125 0.000 1.082 242 I HN 0.112 nan 8.210 nan 0.000 0.420 243 L N 1.268 122.470 121.223 -0.035 0.000 2.042 243 L HA -0.217 4.061 4.340 -0.102 0.000 0.210 243 L C 2.127 179.014 176.870 0.028 0.000 1.076 243 L CA 1.943 56.724 54.840 -0.099 0.000 0.749 243 L CB -0.856 41.179 42.059 -0.040 0.000 0.893 243 L HN 0.199 nan 8.230 nan 0.000 0.432 244 N N -0.058 118.671 118.700 0.048 0.000 2.166 244 N HA -0.183 4.496 4.740 -0.102 0.000 0.186 244 N C 1.801 177.344 175.510 0.055 0.000 1.019 244 N CA 1.317 54.408 53.050 0.069 0.000 0.856 244 N CB -0.145 38.372 38.487 0.050 0.000 0.993 244 N HN 0.434 nan 8.380 nan 0.000 0.426 245 K N 0.386 120.812 120.400 0.045 0.000 2.148 245 K HA 0.070 4.328 4.320 -0.102 0.000 0.204 245 K C 1.854 178.462 176.600 0.014 0.000 1.050 245 K CA 1.064 57.389 56.287 0.064 0.000 0.942 245 K CB 0.003 32.546 32.500 0.071 0.000 0.724 245 K HN 0.114 nan 8.250 nan 0.000 0.446 246 A N 1.050 123.854 122.820 -0.026 0.000 2.067 246 A HA 0.071 4.330 4.320 -0.102 0.000 0.217 246 A C 2.248 179.804 177.584 -0.047 0.000 1.156 246 A CA 1.174 53.167 52.037 -0.073 0.000 0.683 246 A CB -0.425 18.482 19.000 -0.156 0.000 0.808 246 A HN 0.279 nan 8.150 nan 0.000 0.455 247 A N 1.271 124.115 122.820 0.040 0.000 1.896 247 A HA -0.175 4.083 4.320 -0.102 0.000 0.220 247 A C 0.465 177.945 177.584 -0.174 0.000 1.206 247 A CA 2.156 54.205 52.037 0.020 0.000 0.647 247 A CB -1.708 17.237 19.000 -0.091 0.000 0.828 247 A HN 0.533 nan 8.150 nan 0.000 0.455 248 P HA -0.006 nan 4.420 nan 0.000 0.236 248 P C 1.255 178.297 177.300 -0.430 0.000 1.177 248 P CA 0.867 63.740 63.100 -0.378 0.000 0.773 248 P CB -0.118 31.261 31.700 -0.535 0.000 0.878 249 M N -0.910 118.448 119.600 -0.403 0.000 2.506 249 M HA 0.083 4.502 4.480 -0.102 0.000 0.260 249 M C 2.192 178.375 176.300 -0.195 0.000 1.104 249 M CA 1.034 56.071 55.300 -0.438 0.000 1.112 249 M CB -0.819 31.573 32.600 -0.346 0.000 1.401 249 M HN -0.063 nan 8.290 nan 0.000 0.473 250 G N 1.701 110.429 108.800 -0.119 0.000 2.505 250 G HA2 -0.299 3.600 3.960 -0.102 0.000 0.220 250 G HA3 -0.299 3.600 3.960 -0.102 0.000 0.220 250 G C 1.346 176.239 174.900 -0.011 0.000 1.145 250 G CA 1.183 46.267 45.100 -0.027 0.000 0.761 250 G HN 0.699 nan 8.290 nan 0.000 0.571 251 Q N -0.343 119.423 119.800 -0.057 0.000 2.364 251 Q HA -0.035 4.244 4.340 -0.102 0.000 0.209 251 Q C 1.214 177.220 176.000 0.009 0.000 0.977 251 Q CA 1.451 57.239 55.803 -0.026 0.000 0.885 251 Q CB -0.253 28.451 28.738 -0.056 0.000 0.941 251 Q HN 0.460 nan 8.270 nan 0.000 0.464 252 N N 0.088 118.798 118.700 0.016 0.000 2.238 252 N HA 0.309 4.988 4.740 -0.102 0.000 0.222 252 N C -0.916 174.710 175.510 0.193 0.000 1.133 252 N CA 0.254 53.368 53.050 0.106 0.000 0.854 252 N CB 1.322 39.901 38.487 0.153 0.000 1.041 252 N HN 0.374 nan 8.380 nan 0.000 0.510 253 A N -0.473 122.418 122.820 0.117 0.000 2.330 253 A HA 0.970 5.229 4.320 -0.102 0.000 0.329 253 A C 0.400 177.928 177.584 -0.093 0.000 1.135 253 A CA -0.281 51.786 52.037 0.050 0.000 0.817 253 A CB 1.234 20.290 19.000 0.093 0.000 1.269 253 A HN 0.184 nan 8.150 nan 0.000 0.469 254 G N -1.466 107.047 108.800 -0.479 0.000 2.340 254 G HA2 0.487 4.386 3.960 -0.102 0.000 0.299 254 G HA3 0.487 4.386 3.960 -0.102 0.000 0.299 254 G C -1.101 173.054 174.900 -1.241 0.000 1.291 254 G CA -0.176 44.583 45.100 -0.568 0.000 0.841 254 G HN 1.192 nan 8.290 nan 0.000 0.500 255 V N 1.511 121.090 119.914 -0.558 0.000 2.506 255 V HA 0.339 4.398 4.120 -0.102 0.000 0.296 255 V C 1.792 177.660 176.094 -0.376 0.000 1.004 255 V CA 2.418 64.530 62.300 -0.313 0.000 1.150 255 V CB 0.133 31.947 31.823 -0.015 0.000 0.911 255 V HN 2.556 nan 8.190 nan 0.000 0.476 256 G N 3.741 112.315 108.800 -0.377 0.000 2.213 256 G HA2 -0.070 3.828 3.960 -0.102 0.000 0.236 256 G HA3 -0.070 3.828 3.960 -0.102 0.000 0.236 256 G C 0.420 175.115 174.900 -0.341 0.000 0.991 256 G CA -0.101 44.866 45.100 -0.223 0.000 0.629 256 G HN 1.729 nan 8.290 nan 0.000 0.517 257 G N -0.712 107.630 108.800 -0.762 0.000 2.417 257 G HA2 0.515 4.414 3.960 -0.102 0.000 0.282 257 G HA3 0.515 4.414 3.960 -0.102 0.000 0.282 257 G C -0.813 173.488 174.900 -0.998 0.000 1.388 257 G CA -0.483 44.296 45.100 -0.535 0.000 1.276 257 G HN 0.444 nan 8.290 nan 0.000 0.602 258 W N 1.227 122.030 121.300 -0.829 0.000 2.761 258 W HA 0.469 5.066 4.660 -0.105 0.000 0.340 258 W C 0.062 175.781 176.519 -1.334 0.000 1.072 258 W CA -1.150 55.729 57.345 -0.777 0.000 1.215 258 W CB 1.660 30.883 29.460 -0.396 0.000 1.420 258 W HN 0.242 nan 8.180 nan 0.000 0.519 259 N N 2.293 120.652 118.700 -0.568 0.000 2.497 259 N HA 0.010 4.689 4.740 -0.102 0.000 0.268 259 N C -1.062 174.220 175.510 -0.381 0.000 1.171 259 N CA 0.253 52.979 53.050 -0.539 0.000 0.948 259 N CB 0.903 39.280 38.487 -0.182 0.000 1.069 259 N HN 0.376 nan 8.380 nan 0.000 0.460 260 D N 2.623 122.818 120.400 -0.342 0.000 2.381 260 D HA 0.184 4.763 4.640 -0.102 0.000 0.235 260 D C 0.359 176.578 176.300 -0.135 0.000 1.068 260 D CA -0.456 53.429 54.000 -0.192 0.000 0.832 260 D CB 0.756 41.487 40.800 -0.115 0.000 1.101 260 D HN 0.336 nan 8.370 nan 0.000 0.515 261 L N 2.549 123.638 121.223 -0.223 0.000 2.728 261 L HA 0.240 4.519 4.340 -0.102 0.000 0.235 261 L C 0.266 177.260 176.870 0.206 0.000 1.197 261 L CA -0.246 54.455 54.840 -0.232 0.000 0.992 261 L CB -0.898 40.563 42.059 -0.996 0.000 1.263 261 L HN 0.469 nan 8.230 nan 0.000 0.484 262 D N 0.237 120.774 120.400 0.229 0.000 10.757 262 D HA -0.183 4.396 4.640 -0.102 0.000 0.352 262 D C -0.246 176.301 176.300 0.411 0.000 3.129 262 D CA 0.351 54.536 54.000 0.308 0.000 2.630 262 D CB 0.256 41.236 40.800 0.299 0.000 1.214 262 D HN 0.102 nan 8.370 nan 0.000 0.943 263 N N 0.489 119.362 118.700 0.288 0.000 2.329 263 N HA 0.156 4.835 4.740 -0.102 0.000 0.237 263 N C -0.009 175.660 175.510 0.264 0.000 1.258 263 N CA 0.088 53.289 53.050 0.251 0.000 0.866 263 N CB 0.066 38.653 38.487 0.166 0.000 1.102 263 N HN 0.327 nan 8.380 nan 0.000 0.440 264 L N 1.577 122.941 121.223 0.236 0.000 2.426 264 L HA 0.043 4.321 4.340 -0.102 0.000 0.271 264 L C 1.589 178.590 176.870 0.218 0.000 1.169 264 L CA 0.178 55.111 54.840 0.156 0.000 0.836 264 L CB 0.524 42.696 42.059 0.187 0.000 1.112 264 L HN 0.407 nan 8.230 nan 0.000 0.465 265 E N 1.790 122.155 120.200 0.274 0.000 2.476 265 E HA 0.086 4.374 4.350 -0.102 0.000 0.196 265 E C -0.225 176.422 176.600 0.078 0.000 1.029 265 E CA -0.067 56.397 56.400 0.107 0.000 0.896 265 E CB 0.575 30.239 29.700 -0.060 0.000 1.012 265 E HN 0.322 nan 8.360 nan 0.000 0.475 266 V N 1.086 121.028 119.914 0.047 0.000 2.485 266 V HA 0.152 4.211 4.120 -0.102 0.000 0.287 266 V C 1.518 177.620 176.094 0.013 0.000 1.022 266 V CA 1.280 63.497 62.300 -0.140 0.000 1.067 266 V CB 0.462 31.890 31.823 -0.659 0.000 0.967 266 V HN 0.553 nan 8.190 nan 0.000 0.479 267 G N 3.879 112.681 108.800 0.003 0.000 2.195 267 G HA2 -0.197 3.702 3.960 -0.102 0.000 0.246 267 G HA3 -0.197 3.702 3.960 -0.102 0.000 0.246 267 G C 0.024 174.948 174.900 0.040 0.000 0.984 267 G CA 0.011 45.153 45.100 0.069 0.000 0.633 267 G HN 0.813 nan 8.290 nan 0.000 0.525 268 V N 0.693 120.621 119.914 0.022 0.000 2.547 268 V HA 0.823 4.881 4.120 -0.102 0.000 0.299 268 V C 1.424 177.499 176.094 -0.032 0.000 1.040 268 V CA 0.422 62.713 62.300 -0.015 0.000 0.913 268 V CB 0.746 32.559 31.823 -0.016 0.000 0.992 268 V HN 2.039 nan 8.190 nan 0.000 0.449 269 G N 4.711 113.485 108.800 -0.044 0.000 2.552 269 G HA2 -0.283 3.615 3.960 -0.102 0.000 0.265 269 G HA3 -0.283 3.615 3.960 -0.102 0.000 0.265 269 G C -0.062 174.817 174.900 -0.035 0.000 1.234 269 G CA 0.574 45.650 45.100 -0.040 0.000 0.944 269 G HN 0.876 nan 8.290 nan 0.000 0.568 270 N N 0.054 118.736 118.700 -0.030 0.000 2.644 270 N HA 0.460 5.138 4.740 -0.102 0.000 0.313 270 N C -0.099 175.390 175.510 -0.034 0.000 1.863 270 N CA -0.425 52.606 53.050 -0.031 0.000 0.918 270 N CB 0.568 39.039 38.487 -0.025 0.000 1.320 270 N HN 0.481 nan 8.380 nan 0.000 0.490 271 L N 0.682 121.879 121.223 -0.043 0.000 2.436 271 L HA 0.310 4.589 4.340 -0.102 0.000 0.265 271 L C 1.389 178.204 176.870 -0.091 0.000 1.168 271 L CA -0.491 54.315 54.840 -0.058 0.000 0.815 271 L CB 0.515 42.537 42.059 -0.062 0.000 1.109 271 L HN 0.263 nan 8.230 nan 0.000 0.462 272 T N -2.889 111.591 114.554 -0.123 0.000 2.828 272 T HA 0.024 4.312 4.350 -0.102 0.000 0.290 272 T C 0.735 175.329 174.700 -0.176 0.000 1.019 272 T CA -0.438 61.574 62.100 -0.147 0.000 1.031 272 T CB 1.060 69.826 68.868 -0.171 0.000 1.001 272 T HN 0.703 nan 8.240 nan 0.000 0.531 273 D N 0.133 120.428 120.400 -0.175 0.000 2.123 273 D HA -0.146 4.432 4.640 -0.102 0.000 0.196 273 D C 1.587 177.721 176.300 -0.276 0.000 0.992 273 D CA 1.435 55.308 54.000 -0.211 0.000 0.833 273 D CB -0.207 40.480 40.800 -0.188 0.000 0.954 273 D HN 0.604 nan 8.370 nan 0.000 0.455 274 D N 0.047 120.289 120.400 -0.265 0.000 2.117 274 D HA -0.138 4.441 4.640 -0.102 0.000 0.197 274 D C 1.954 178.041 176.300 -0.355 0.000 0.987 274 D CA 0.828 54.649 54.000 -0.299 0.000 0.829 274 D CB -0.188 40.469 40.800 -0.238 0.000 0.961 274 D HN 0.481 nan 8.370 nan 0.000 0.460 275 E N 0.669 120.630 120.200 -0.397 0.000 2.077 275 E HA -0.145 4.144 4.350 -0.102 0.000 0.193 275 E C 2.055 178.502 176.600 -0.256 0.000 0.989 275 E CA 0.712 56.773 56.400 -0.564 0.000 0.800 275 E CB 0.048 29.452 29.700 -0.493 0.000 0.746 275 E HN 0.381 nan 8.360 nan 0.000 0.452 276 E N 0.755 120.834 120.200 -0.202 0.000 2.072 276 E HA -0.162 4.126 4.350 -0.102 0.000 0.191 276 E C 2.011 178.522 176.600 -0.149 0.000 0.985 276 E CA 0.767 57.083 56.400 -0.139 0.000 0.801 276 E CB 0.029 29.614 29.700 -0.192 0.000 0.750 276 E HN 0.156 nan 8.360 nan 0.000 0.452 277 K N 0.604 120.831 120.400 -0.288 0.000 2.026 277 K HA -0.123 4.136 4.320 -0.102 0.000 0.208 277 K C 2.263 178.797 176.600 -0.111 0.000 1.048 277 K CA 1.086 57.151 56.287 -0.371 0.000 0.929 277 K CB -0.177 31.802 32.500 -0.869 0.000 0.713 277 K HN 0.030 nan 8.250 nan 0.000 0.439 278 A N 1.300 124.039 122.820 -0.135 0.000 1.877 278 A HA -0.243 4.015 4.320 -0.102 0.000 0.216 278 A C 2.042 179.672 177.584 0.076 0.000 1.186 278 A CA 2.031 54.051 52.037 -0.028 0.000 0.620 278 A CB -0.881 18.138 19.000 0.031 0.000 0.822 278 A HN 0.413 nan 8.150 nan 0.000 0.443 279 H N -1.360 117.720 119.070 0.017 0.000 2.319 279 H HA -0.165 4.330 4.556 -0.102 0.000 0.299 279 H C 1.672 176.899 175.328 -0.168 0.000 1.092 279 H CA 2.096 58.061 56.048 -0.138 0.000 1.302 279 H CB -0.604 29.015 29.762 -0.238 0.000 1.373 279 H HN 0.423 nan 8.280 nan 0.000 0.497 280 F N 0.676 120.398 119.950 -0.380 0.000 2.146 280 F HA -0.099 4.367 4.527 -0.102 0.000 0.298 280 F C 2.525 178.219 175.800 -0.177 0.000 1.096 280 F CA 1.529 59.326 58.000 -0.340 0.000 1.275 280 F CB -0.531 38.354 39.000 -0.191 0.000 1.008 280 F HN 0.151 nan 8.300 nan 0.000 0.480 281 S N 0.455 116.020 115.700 -0.226 0.000 2.348 281 S HA -0.201 4.208 4.470 -0.102 0.000 0.221 281 S C 2.022 176.233 174.600 -0.649 0.000 1.033 281 S CA 1.592 59.370 58.200 -0.703 0.000 1.010 281 S CB -0.340 62.184 63.200 -1.127 0.000 0.891 281 S HN 0.277 nan 8.310 nan 0.000 0.442 282 M N 0.301 119.665 119.600 -0.392 0.000 2.117 282 M HA -0.041 4.378 4.480 -0.102 0.000 0.262 282 M C 1.913 178.115 176.300 -0.163 0.000 1.065 282 M CA 1.139 56.255 55.300 -0.306 0.000 1.114 282 M CB -1.434 31.044 32.600 -0.203 0.000 1.361 282 M HN 0.493 nan 8.290 nan 0.000 0.408 283 W N 0.244 121.307 121.300 -0.395 0.000 2.342 283 W HA -0.187 4.411 4.660 -0.103 0.000 0.297 283 W C 2.383 178.666 176.519 -0.394 0.000 1.213 283 W CA 1.129 58.266 57.345 -0.347 0.000 1.251 283 W CB -0.209 29.049 29.460 -0.337 0.000 1.136 283 W HN 0.300 nan 8.180 nan 0.000 0.526 284 A N -0.326 122.321 122.820 -0.289 0.000 1.897 284 A HA -0.197 4.062 4.320 -0.102 0.000 0.215 284 A C 1.868 179.309 177.584 -0.238 0.000 1.181 284 A CA 1.339 53.164 52.037 -0.354 0.000 0.620 284 A CB -0.895 17.808 19.000 -0.494 0.000 0.821 284 A HN 0.252 nan 8.150 nan 0.000 0.443 285 M N 0.445 119.946 119.600 -0.165 0.000 2.296 285 M HA -0.082 4.337 4.480 -0.102 0.000 0.265 285 M C 1.567 177.792 176.300 -0.126 0.000 1.064 285 M CA 1.663 56.926 55.300 -0.062 0.000 1.109 285 M CB -0.013 32.625 32.600 0.062 0.000 1.396 285 M HN 0.379 nan 8.290 nan 0.000 0.430 286 V N -3.191 116.589 119.914 -0.222 0.000 3.596 286 V HA 0.200 4.258 4.120 -0.102 0.000 0.289 286 V C 0.326 176.313 176.094 -0.178 0.000 1.336 286 V CA -0.054 62.132 62.300 -0.190 0.000 1.137 286 V CB -0.810 30.840 31.823 -0.289 0.000 0.966 286 V HN 0.466 nan 8.190 nan 0.000 0.428 287 K N 0.594 120.850 120.400 -0.240 0.000 3.125 287 K HA -0.167 4.091 4.320 -0.102 0.000 0.268 287 K C 0.380 176.744 176.600 -0.393 0.000 1.078 287 K CA 1.058 57.124 56.287 -0.369 0.000 0.775 287 K CB -2.215 30.081 32.500 -0.339 0.000 1.253 287 K HN 0.817 nan 8.250 nan 0.000 0.486 288 S N 0.477 115.968 115.700 -0.348 0.000 2.584 288 S HA 0.437 4.846 4.470 -0.102 0.000 0.273 288 S C -2.314 172.134 174.600 -0.253 0.000 1.311 288 S CA -1.584 56.425 58.200 -0.318 0.000 1.034 288 S CB 0.733 63.664 63.200 -0.448 0.000 0.939 288 S HN -0.010 nan 8.310 nan 0.000 0.513 289 P HA 0.028 nan 4.420 nan 0.000 0.261 289 P C -1.057 176.259 177.300 0.028 0.000 1.173 289 P CA 0.536 63.584 63.100 -0.086 0.000 0.760 289 P CB 0.078 31.772 31.700 -0.010 0.000 0.783 290 L N 5.332 126.573 121.223 0.030 0.000 2.287 290 L HA 0.403 4.682 4.340 -0.102 0.000 0.280 290 L C 0.271 177.323 176.870 0.304 0.000 1.055 290 L CA -0.143 54.811 54.840 0.190 0.000 0.863 290 L CB -0.125 42.019 42.059 0.141 0.000 1.245 290 L HN 0.259 nan 8.230 nan 0.000 0.432 291 I N 3.799 124.551 120.570 0.303 0.000 2.382 291 I HA 0.327 4.435 4.170 -0.102 0.000 0.286 291 I C 0.202 176.481 176.117 0.270 0.000 1.002 291 I CA -0.577 60.880 61.300 0.261 0.000 1.135 291 I CB 2.155 40.235 38.000 0.133 0.000 1.288 291 I HN 0.404 nan 8.210 nan 0.000 0.448 292 I N 5.533 126.238 120.570 0.226 0.000 2.598 292 I HA 0.043 4.151 4.170 -0.102 0.000 0.284 292 I C 1.420 177.598 176.117 0.103 0.000 1.140 292 I CA 0.533 61.891 61.300 0.097 0.000 1.420 292 I CB 0.720 38.612 38.000 -0.180 0.000 1.387 292 I HN 0.803 nan 8.210 nan 0.000 0.553 293 G N 4.947 113.842 108.800 0.158 0.000 2.921 293 G HA2 0.342 4.240 3.960 -0.102 0.000 0.213 293 G HA3 0.342 4.240 3.960 -0.102 0.000 0.213 293 G C 0.664 175.624 174.900 0.099 0.000 1.143 293 G CA 0.178 45.314 45.100 0.060 0.000 0.764 293 G HN 0.708 nan 8.290 nan 0.000 0.542 294 A N 0.630 123.573 122.820 0.205 0.000 2.386 294 A HA 0.437 4.696 4.320 -0.102 0.000 0.248 294 A C 0.277 178.017 177.584 0.259 0.000 1.082 294 A CA -0.444 51.702 52.037 0.181 0.000 0.789 294 A CB 0.246 19.387 19.000 0.235 0.000 1.025 294 A HN 0.185 nan 8.150 nan 0.000 0.490 295 N N 1.473 120.239 118.700 0.109 0.000 2.406 295 N HA 0.094 4.772 4.740 -0.102 0.000 0.265 295 N C 1.045 176.637 175.510 0.137 0.000 1.203 295 N CA 0.332 53.488 53.050 0.176 0.000 0.945 295 N CB 0.759 39.229 38.487 -0.028 0.000 1.165 295 N HN 0.616 nan 8.380 nan 0.000 0.485 296 V N 1.537 121.509 119.914 0.097 0.000 2.913 296 V HA -0.070 3.988 4.120 -0.102 0.000 0.260 296 V C 0.997 177.053 176.094 -0.063 0.000 1.098 296 V CA 1.494 63.760 62.300 -0.057 0.000 1.121 296 V CB -0.765 30.919 31.823 -0.231 0.000 0.714 296 V HN 0.536 nan 8.190 nan 0.000 0.487 297 N N 1.034 119.731 118.700 -0.005 0.000 2.467 297 N HA 0.037 4.715 4.740 -0.102 0.000 0.184 297 N C 0.997 176.506 175.510 -0.000 0.000 1.106 297 N CA 0.711 53.752 53.050 -0.015 0.000 0.892 297 N CB -0.041 38.453 38.487 0.012 0.000 0.969 297 N HN 0.498 nan 8.380 nan 0.000 0.454 298 N N 0.450 119.160 118.700 0.016 0.000 2.475 298 N HA 0.104 4.783 4.740 -0.102 0.000 0.272 298 N C -1.500 174.010 175.510 0.000 0.000 1.482 298 N CA -0.303 52.749 53.050 0.004 0.000 0.863 298 N CB 0.171 38.666 38.487 0.013 0.000 1.400 298 N HN 0.025 nan 8.380 nan 0.000 0.489 299 L N 2.070 123.290 121.223 -0.005 0.000 2.305 299 L HA 0.382 4.661 4.340 -0.102 0.000 0.281 299 L C 0.491 177.366 176.870 0.009 0.000 1.085 299 L CA -0.322 54.531 54.840 0.022 0.000 0.813 299 L CB 0.455 42.536 42.059 0.037 0.000 1.157 299 L HN 0.143 nan 8.230 nan 0.000 0.436 300 K N 4.130 124.548 120.400 0.029 0.000 2.107 300 K HA 0.562 4.820 4.320 -0.102 0.000 0.251 300 K C 0.779 177.414 176.600 0.058 0.000 1.012 300 K CA -0.043 56.256 56.287 0.020 0.000 0.920 300 K CB 0.707 33.210 32.500 0.004 0.000 1.033 300 K HN 0.591 nan 8.250 nan 0.000 0.478 301 A N 1.733 124.582 122.820 0.048 0.000 1.851 301 A HA -0.250 4.009 4.320 -0.102 0.000 0.216 301 A C 2.347 179.996 177.584 0.108 0.000 1.195 301 A CA 2.492 54.588 52.037 0.097 0.000 0.622 301 A CB -1.432 17.603 19.000 0.060 0.000 0.831 301 A HN 0.956 nan 8.150 nan 0.000 0.444 302 S N -0.208 115.512 115.700 0.034 0.000 2.370 302 S HA -0.176 4.233 4.470 -0.102 0.000 0.226 302 S C 2.030 176.604 174.600 -0.043 0.000 1.033 302 S CA 1.846 60.036 58.200 -0.017 0.000 1.011 302 S CB -0.839 62.327 63.200 -0.057 0.000 0.852 302 S HN 0.478 nan 8.310 nan 0.000 0.457 303 S N 0.778 116.466 115.700 -0.020 0.000 2.368 303 S HA -0.026 4.382 4.470 -0.102 0.000 0.224 303 S C 1.557 176.174 174.600 0.029 0.000 1.029 303 S CA 1.108 59.272 58.200 -0.059 0.000 0.988 303 S CB -0.651 62.552 63.200 0.004 0.000 0.838 303 S HN 0.662 nan 8.310 nan 0.000 0.462 304 Y N 3.246 123.562 120.300 0.026 0.000 2.181 304 Y HA -0.209 4.280 4.550 -0.101 0.000 0.288 304 Y C 2.629 178.558 175.900 0.049 0.000 1.146 304 Y CA 1.479 59.623 58.100 0.075 0.000 1.164 304 Y CB -0.786 37.698 38.460 0.039 0.000 0.982 304 Y HN 0.357 nan 8.280 nan 0.000 0.515 305 S N -0.419 115.225 115.700 -0.092 0.000 2.402 305 S HA -0.173 4.236 4.470 -0.102 0.000 0.229 305 S C 2.044 176.590 174.600 -0.090 0.000 1.021 305 S CA 1.373 59.487 58.200 -0.143 0.000 0.974 305 S CB -0.995 62.203 63.200 -0.004 0.000 0.800 305 S HN 0.523 nan 8.310 nan 0.000 0.484 306 I N 0.321 120.811 120.570 -0.133 0.000 2.142 306 I HA -0.156 3.953 4.170 -0.102 0.000 0.240 306 I C 2.330 178.088 176.117 -0.599 0.000 1.078 306 I CA 1.565 62.745 61.300 -0.201 0.000 1.343 306 I CB -0.453 37.322 38.000 -0.375 0.000 1.046 306 I HN 0.237 nan 8.210 nan 0.000 0.405 307 Y N 0.542 120.501 120.300 -0.569 0.000 2.315 307 Y HA -0.241 4.247 4.550 -0.103 0.000 0.288 307 Y C 2.570 178.349 175.900 -0.201 0.000 1.154 307 Y CA 1.228 59.007 58.100 -0.536 0.000 1.229 307 Y CB -0.131 38.120 38.460 -0.349 0.000 0.980 307 Y HN 0.271 nan 8.280 nan 0.000 0.540 308 S N -1.107 114.538 115.700 -0.092 0.000 2.572 308 S HA 0.068 4.476 4.470 -0.102 0.000 0.228 308 S C 0.424 175.039 174.600 0.025 0.000 0.963 308 S CA -0.507 57.670 58.200 -0.038 0.000 0.939 308 S CB 0.011 63.027 63.200 -0.306 0.000 0.804 308 S HN 0.173 nan 8.310 nan 0.000 0.480 309 Q N 2.012 121.828 119.800 0.027 0.000 2.431 309 Q HA 0.607 4.886 4.340 -0.102 0.000 0.234 309 Q C 1.110 177.099 176.000 -0.018 0.000 1.203 309 Q CA 0.173 55.968 55.803 -0.014 0.000 0.902 309 Q CB 0.234 28.864 28.738 -0.179 0.000 1.455 309 Q HN 0.457 nan 8.270 nan 0.000 0.515 310 A N 2.609 125.430 122.820 0.003 0.000 1.948 310 A HA -0.221 4.037 4.320 -0.102 0.000 0.220 310 A C 2.159 179.630 177.584 -0.187 0.000 1.177 310 A CA 1.892 53.916 52.037 -0.022 0.000 0.636 310 A CB -0.622 18.366 19.000 -0.021 0.000 0.815 310 A HN 0.701 nan 8.150 nan 0.000 0.449 311 S N -0.894 114.686 115.700 -0.200 0.000 2.372 311 S HA -0.167 4.241 4.470 -0.102 0.000 0.227 311 S C 1.882 176.293 174.600 -0.315 0.000 1.044 311 S CA 1.892 59.933 58.200 -0.266 0.000 1.050 311 S CB -0.394 62.670 63.200 -0.226 0.000 0.901 311 S HN 0.362 nan 8.310 nan 0.000 0.447 312 V N 1.555 121.287 119.914 -0.302 0.000 2.488 312 V HA -0.025 4.033 4.120 -0.102 0.000 0.246 312 V C 2.093 178.009 176.094 -0.297 0.000 1.046 312 V CA 1.328 63.474 62.300 -0.257 0.000 1.053 312 V CB -0.565 31.079 31.823 -0.298 0.000 0.679 312 V HN 0.475 nan 8.190 nan 0.000 0.458 313 I N 0.986 121.389 120.570 -0.279 0.000 2.264 313 I HA -0.268 3.841 4.170 -0.102 0.000 0.248 313 I C 2.700 178.397 176.117 -0.701 0.000 1.111 313 I CA 1.531 62.577 61.300 -0.424 0.000 1.382 313 I CB -0.625 37.172 38.000 -0.337 0.000 1.060 313 I HN 0.297 nan 8.210 nan 0.000 0.418 314 A N 1.240 123.613 122.820 -0.745 0.000 1.940 314 A HA -0.194 4.064 4.320 -0.102 0.000 0.219 314 A C 2.248 179.559 177.584 -0.455 0.000 1.176 314 A CA 1.460 53.083 52.037 -0.690 0.000 0.631 314 A CB -0.595 18.101 19.000 -0.507 0.000 0.814 314 A HN 0.324 nan 8.150 nan 0.000 0.446 315 I N 0.656 120.999 120.570 -0.378 0.000 2.142 315 I HA -0.248 3.861 4.170 -0.102 0.000 0.240 315 I C 2.401 178.352 176.117 -0.276 0.000 1.078 315 I CA 1.763 62.895 61.300 -0.279 0.000 1.343 315 I CB -1.609 36.267 38.000 -0.205 0.000 1.046 315 I HN 0.539 nan 8.210 nan 0.000 0.405 316 N N 0.902 119.402 118.700 -0.334 0.000 2.166 316 N HA -0.199 4.480 4.740 -0.102 0.000 0.186 316 N C 1.330 176.612 175.510 -0.380 0.000 1.019 316 N CA 1.078 53.910 53.050 -0.364 0.000 0.856 316 N CB 0.186 38.437 38.487 -0.393 0.000 0.993 316 N HN 0.389 nan 8.380 nan 0.000 0.426 317 Q N 1.146 120.713 119.800 -0.388 0.000 2.247 317 Q HA 0.055 4.333 4.340 -0.102 0.000 0.205 317 Q C -0.710 175.181 176.000 -0.182 0.000 0.896 317 Q CA -0.105 55.519 55.803 -0.299 0.000 0.950 317 Q CB -0.541 27.985 28.738 -0.354 0.000 1.054 317 Q HN 0.333 nan 8.270 nan 0.000 0.482 318 D N 1.532 121.822 120.400 -0.184 0.000 2.533 318 D HA -0.049 4.530 4.640 -0.102 0.000 0.236 318 D C -0.142 176.151 176.300 -0.012 0.000 1.137 318 D CA 0.279 54.223 54.000 -0.093 0.000 0.867 318 D CB 0.757 41.505 40.800 -0.087 0.000 1.170 318 D HN 0.075 nan 8.370 nan 0.000 0.474 319 S N 3.595 119.311 115.700 0.027 0.000 2.576 319 S HA 0.128 4.537 4.470 -0.102 0.000 0.276 319 S C 0.259 174.914 174.600 0.092 0.000 1.339 319 S CA -0.868 57.376 58.200 0.073 0.000 1.039 319 S CB 0.624 63.866 63.200 0.070 0.000 0.902 319 S HN 0.609 nan 8.310 nan 0.000 0.516 320 N N 0.319 119.095 118.700 0.127 0.000 2.714 320 N HA -0.118 4.561 4.740 -0.102 0.000 0.253 320 N C 0.335 175.942 175.510 0.162 0.000 1.024 320 N CA 1.073 54.203 53.050 0.132 0.000 0.726 320 N CB -1.712 36.828 38.487 0.090 0.000 0.908 320 N HN 1.060 nan 8.380 nan 0.000 0.542 321 G N 0.010 108.965 108.800 0.258 0.000 2.340 321 G HA2 0.393 4.291 3.960 -0.102 0.000 0.245 321 G HA3 0.393 4.291 3.960 -0.102 0.000 0.245 321 G C 0.350 175.428 174.900 0.297 0.000 1.294 321 G CA -0.208 45.048 45.100 0.261 0.000 0.896 321 G HN 0.417 nan 8.290 nan 0.000 0.522 322 I N 3.926 124.604 120.570 0.180 0.000 2.447 322 I HA 0.248 4.356 4.170 -0.102 0.000 0.287 322 I C -2.202 173.995 176.117 0.134 0.000 1.023 322 I CA -2.195 59.203 61.300 0.163 0.000 1.083 322 I CB 2.829 40.899 38.000 0.118 0.000 1.245 322 I HN 0.279 nan 8.210 nan 0.000 0.434 323 P HA 0.096 nan 4.420 nan 0.000 0.269 323 P C -0.351 177.015 177.300 0.111 0.000 1.209 323 P CA -0.156 63.003 63.100 0.097 0.000 0.776 323 P CB 0.611 32.369 31.700 0.095 0.000 0.876 324 A N 2.714 125.609 122.820 0.126 0.000 2.346 324 A HA 0.429 4.687 4.320 -0.102 0.000 0.252 324 A C 0.193 177.913 177.584 0.226 0.000 1.089 324 A CA 0.295 52.451 52.037 0.198 0.000 0.797 324 A CB -0.221 18.920 19.000 0.235 0.000 1.047 324 A HN 0.493 nan 8.150 nan 0.000 0.494 325 T N 1.415 116.009 114.554 0.066 0.000 2.823 325 T HA 0.384 4.672 4.350 -0.102 0.000 0.279 325 T C 0.173 174.506 174.700 -0.612 0.000 0.998 325 T CA -0.505 61.417 62.100 -0.297 0.000 0.994 325 T CB 0.786 69.313 68.868 -0.569 0.000 0.960 325 T HN 0.594 nan 8.240 nan 0.000 0.448 326 R N 3.287 123.076 120.500 -1.184 0.000 2.296 326 R HA 0.244 4.523 4.340 -0.102 0.000 0.323 326 R C 0.590 176.295 176.300 -0.992 0.000 1.067 326 R CA -0.062 55.030 56.100 -1.680 0.000 0.946 326 R CB 0.252 29.318 30.300 -2.057 0.000 0.991 326 R HN 0.487 nan 8.270 nan 0.000 0.448 327 V N 5.895 125.298 119.914 -0.852 0.000 2.379 327 V HA 0.016 4.074 4.120 -0.102 0.000 0.243 327 V C 0.673 176.558 176.094 -0.349 0.000 1.035 327 V CA 1.140 63.086 62.300 -0.590 0.000 1.035 327 V CB -0.265 31.294 31.823 -0.440 0.000 0.673 327 V HN 0.761 nan 8.190 nan 0.000 0.457 328 W N -0.984 120.083 121.300 -0.389 0.000 3.075 328 W HA 0.740 5.338 4.660 -0.104 0.000 0.334 328 W C -1.077 175.138 176.519 -0.507 0.000 1.243 328 W CA -0.914 56.167 57.345 -0.440 0.000 1.170 328 W CB 1.857 31.111 29.460 -0.342 0.000 1.452 328 W HN -0.188 nan 8.180 nan 0.000 0.572 329 R N 2.177 122.518 120.500 -0.266 0.000 2.508 329 R HA 0.383 4.662 4.340 -0.102 0.000 0.283 329 R C -2.402 173.559 176.300 -0.565 0.000 1.120 329 R CA -0.458 55.475 56.100 -0.279 0.000 0.958 329 R CB 1.560 31.671 30.300 -0.314 0.000 1.215 329 R HN 0.700 nan 8.270 nan 0.000 0.427 330 Y N 2.912 123.222 120.300 0.017 0.000 2.462 330 Y HA 0.424 4.912 4.550 -0.103 0.000 0.346 330 Y C -0.454 175.354 175.900 -0.154 0.000 0.976 330 Y CA -0.934 57.120 58.100 -0.075 0.000 1.044 330 Y CB 1.959 40.396 38.460 -0.038 0.000 1.230 330 Y HN 0.373 nan 8.280 nan 0.000 0.455 331 Y N 1.851 122.281 120.300 0.218 0.000 2.299 331 Y HA 0.481 4.970 4.550 -0.101 0.000 0.326 331 Y C 0.355 176.334 175.900 0.132 0.000 1.164 331 Y CA -0.761 57.427 58.100 0.146 0.000 1.234 331 Y CB 1.035 39.556 38.460 0.101 0.000 1.219 331 Y HN 0.376 nan 8.280 nan 0.000 0.497 332 V N -0.941 119.133 119.914 0.266 0.000 2.919 332 V HA 0.445 4.504 4.120 -0.102 0.000 0.316 332 V C 0.480 176.661 176.094 0.144 0.000 1.077 332 V CA -0.457 61.945 62.300 0.171 0.000 0.977 332 V CB 1.650 33.560 31.823 0.144 0.000 1.039 332 V HN 0.829 nan 8.190 nan 0.000 0.441 333 S N -0.284 115.475 115.700 0.098 0.000 2.489 333 S HA -0.011 4.398 4.470 -0.102 0.000 0.228 333 S C 0.459 175.102 174.600 0.072 0.000 0.995 333 S CA 0.516 58.761 58.200 0.074 0.000 0.934 333 S CB -0.581 62.648 63.200 0.049 0.000 0.771 333 S HN 0.845 nan 8.310 nan 0.000 0.522 334 D N 3.981 124.430 120.400 0.082 0.000 2.455 334 D HA 0.145 4.724 4.640 -0.102 0.000 0.234 334 D C 0.241 176.604 176.300 0.105 0.000 1.224 334 D CA 0.382 54.430 54.000 0.080 0.000 0.999 334 D CB 0.422 41.270 40.800 0.081 0.000 1.072 334 D HN 0.545 nan 8.370 nan 0.000 0.514 335 T N -0.985 113.622 114.554 0.089 0.000 2.925 335 T HA 0.401 4.689 4.350 -0.102 0.000 0.285 335 T C 0.199 174.950 174.700 0.084 0.000 1.021 335 T CA -1.073 61.091 62.100 0.107 0.000 1.042 335 T CB 2.206 71.128 68.868 0.090 0.000 1.037 335 T HN 0.128 nan 8.240 nan 0.000 0.481 336 D N 0.249 120.717 120.400 0.115 0.000 2.478 336 D HA 0.096 4.675 4.640 -0.102 0.000 0.274 336 D C 1.407 177.671 176.300 -0.059 0.000 1.234 336 D CA -0.726 53.302 54.000 0.046 0.000 1.069 336 D CB 0.192 41.077 40.800 0.142 0.000 1.113 336 D HN 0.776 nan 8.370 nan 0.000 0.571 337 E N -0.989 119.069 120.200 -0.237 0.000 2.396 337 E HA -0.243 4.045 4.350 -0.102 0.000 0.200 337 E C 0.621 176.999 176.600 -0.370 0.000 1.023 337 E CA 1.097 57.269 56.400 -0.381 0.000 0.857 337 E CB -0.612 28.730 29.700 -0.596 0.000 0.775 337 E HN 0.646 nan 8.360 nan 0.000 0.525 338 Y N -0.227 120.101 120.300 0.047 0.000 2.584 338 Y HA 0.364 4.853 4.550 -0.103 0.000 0.254 338 Y C 1.504 177.426 175.900 0.036 0.000 1.177 338 Y CA -0.288 57.834 58.100 0.036 0.000 1.216 338 Y CB 1.315 39.800 38.460 0.041 0.000 1.172 338 Y HN 0.175 nan 8.280 nan 0.000 0.529 339 G N 0.230 109.110 108.800 0.133 0.000 2.155 339 G HA2 -0.243 3.656 3.960 -0.102 0.000 0.257 339 G HA3 -0.243 3.656 3.960 -0.102 0.000 0.257 339 G C -0.064 174.906 174.900 0.116 0.000 0.983 339 G CA -0.162 44.997 45.100 0.098 0.000 0.676 339 G HN 0.234 nan 8.290 nan 0.000 0.528 340 Q N -0.078 119.821 119.800 0.164 0.000 2.241 340 Q HA 0.643 4.921 4.340 -0.102 0.000 0.254 340 Q C 0.330 176.445 176.000 0.192 0.000 0.917 340 Q CA 0.347 56.254 55.803 0.174 0.000 0.919 340 Q CB 1.782 30.627 28.738 0.179 0.000 1.237 340 Q HN 1.178 nan 8.270 nan 0.000 0.434 341 G N 1.859 110.788 108.800 0.214 0.000 2.020 341 G HA2 0.403 4.301 3.960 -0.102 0.000 0.304 341 G HA3 0.403 4.301 3.960 -0.102 0.000 0.304 341 G C -1.245 173.806 174.900 0.252 0.000 1.500 341 G CA -0.700 44.528 45.100 0.214 0.000 1.120 341 G HN 0.543 nan 8.290 nan 0.000 0.555 342 E N 1.699 122.003 120.200 0.174 0.000 2.390 342 E HA 0.731 5.019 4.350 -0.102 0.000 0.277 342 E C -0.739 175.928 176.600 0.111 0.000 0.939 342 E CA -1.266 55.184 56.400 0.084 0.000 0.769 342 E CB 2.538 32.164 29.700 -0.125 0.000 1.251 342 E HN 0.670 nan 8.360 nan 0.000 0.450 343 I N -1.229 119.436 120.570 0.157 0.000 2.493 343 I HA 0.544 4.652 4.170 -0.102 0.000 0.298 343 I C -0.722 175.570 176.117 0.292 0.000 0.998 343 I CA -0.863 60.598 61.300 0.269 0.000 1.137 343 I CB 1.816 40.047 38.000 0.386 0.000 1.310 343 I HN 0.481 nan 8.210 nan 0.000 0.445 344 Q N 5.030 124.920 119.800 0.151 0.000 2.389 344 Q HA 0.590 4.868 4.340 -0.102 0.000 0.277 344 Q C -1.376 174.337 176.000 -0.477 0.000 1.082 344 Q CA -0.898 54.837 55.803 -0.113 0.000 0.810 344 Q CB 3.413 32.217 28.738 0.110 0.000 1.374 344 Q HN 0.664 nan 8.270 nan 0.000 0.422 345 M N 1.869 120.822 119.600 -1.078 0.000 2.321 345 M HA 0.485 4.903 4.480 -0.102 0.000 0.315 345 M C -2.152 173.808 176.300 -0.566 0.000 1.052 345 M CA -0.383 54.356 55.300 -0.935 0.000 0.936 345 M CB 1.263 32.834 32.600 -1.715 0.000 1.639 345 M HN 0.688 nan 8.290 nan 0.000 0.433 346 W N 1.986 123.056 121.300 -0.383 0.000 2.819 346 W HA 0.628 5.225 4.660 -0.105 0.000 0.337 346 W C -0.431 175.983 176.519 -0.175 0.000 1.077 346 W CA -0.369 56.815 57.345 -0.267 0.000 1.226 346 W CB 1.961 31.322 29.460 -0.165 0.000 1.419 346 W HN 0.537 nan 8.180 nan 0.000 0.502 347 S N 1.069 116.809 115.700 0.067 0.000 2.549 347 S HA 0.919 5.327 4.470 -0.102 0.000 0.280 347 S C -0.736 174.000 174.600 0.227 0.000 1.109 347 S CA -0.521 57.747 58.200 0.114 0.000 0.905 347 S CB 1.331 64.624 63.200 0.156 0.000 1.081 347 S HN 0.837 nan 8.310 nan 0.000 0.477 348 G N 3.126 112.009 108.800 0.137 0.000 2.768 348 G HA2 0.578 4.477 3.960 -0.102 0.000 0.297 348 G HA3 0.578 4.477 3.960 -0.102 0.000 0.297 348 G C -3.488 171.449 174.900 0.061 0.000 1.430 348 G CA -1.035 44.150 45.100 0.142 0.000 1.030 348 G HN 0.489 nan 8.290 nan 0.000 0.553 349 P HA 0.408 nan 4.420 nan 0.000 0.275 349 P C -0.486 176.848 177.300 0.058 0.000 1.228 349 P CA -0.251 62.889 63.100 0.067 0.000 0.786 349 P CB 1.727 33.469 31.700 0.070 0.000 0.927 350 L N 1.798 123.059 121.223 0.064 0.000 2.333 350 L HA 0.281 4.560 4.340 -0.102 0.000 0.269 350 L C 1.777 178.686 176.870 0.064 0.000 1.010 350 L CA -0.493 54.373 54.840 0.044 0.000 0.818 350 L CB 1.272 43.345 42.059 0.024 0.000 1.306 350 L HN 0.279 nan 8.230 nan 0.000 0.430 351 D N 1.045 121.474 120.400 0.048 0.000 2.133 351 D HA -0.231 4.348 4.640 -0.102 0.000 0.195 351 D C 1.477 177.816 176.300 0.065 0.000 0.997 351 D CA 1.816 55.849 54.000 0.056 0.000 0.840 351 D CB 0.212 41.041 40.800 0.049 0.000 0.947 351 D HN 0.665 nan 8.370 nan 0.000 0.452 352 N N -0.701 118.043 118.700 0.073 0.000 2.449 352 N HA 0.048 4.727 4.740 -0.102 0.000 0.191 352 N C 1.297 176.865 175.510 0.097 0.000 1.161 352 N CA 1.098 54.198 53.050 0.084 0.000 0.863 352 N CB 0.253 38.803 38.487 0.105 0.000 0.980 352 N HN 0.324 nan 8.380 nan 0.000 0.458 353 G N -0.480 108.390 108.800 0.116 0.000 2.194 353 G HA2 -0.234 3.664 3.960 -0.102 0.000 0.236 353 G HA3 -0.234 3.664 3.960 -0.102 0.000 0.236 353 G C -0.402 174.663 174.900 0.275 0.000 0.987 353 G CA 0.147 45.342 45.100 0.159 0.000 0.635 353 G HN 0.465 nan 8.290 nan 0.000 0.520 354 D N -0.007 120.538 120.400 0.242 0.000 2.398 354 D HA 0.584 5.163 4.640 -0.102 0.000 0.247 354 D C 0.513 176.947 176.300 0.224 0.000 1.227 354 D CA 0.351 54.532 54.000 0.302 0.000 0.980 354 D CB 0.703 41.631 40.800 0.213 0.000 1.106 354 D HN 0.341 nan 8.370 nan 0.000 0.493 355 Q N -0.061 119.834 119.800 0.157 0.000 2.305 355 Q HA 0.450 4.729 4.340 -0.102 0.000 0.271 355 Q C -1.716 174.242 176.000 -0.070 0.000 1.046 355 Q CA -0.731 55.072 55.803 -0.001 0.000 0.798 355 Q CB 1.763 30.397 28.738 -0.175 0.000 1.286 355 Q HN 0.185 nan 8.270 nan 0.000 0.435 356 V N 2.863 122.717 119.914 -0.100 0.000 2.546 356 V HA 0.651 4.709 4.120 -0.102 0.000 0.284 356 V C -0.268 175.745 176.094 -0.136 0.000 1.050 356 V CA -0.671 61.521 62.300 -0.180 0.000 0.981 356 V CB 1.175 32.874 31.823 -0.208 0.000 0.990 356 V HN 0.587 nan 8.190 nan 0.000 0.474 357 V N 3.214 123.042 119.914 -0.143 0.000 2.638 357 V HA 0.840 4.899 4.120 -0.102 0.000 0.306 357 V C 0.089 176.194 176.094 0.018 0.000 1.052 357 V CA -0.423 61.860 62.300 -0.028 0.000 0.885 357 V CB 1.830 33.674 31.823 0.036 0.000 0.999 357 V HN 1.132 nan 8.190 nan 0.000 0.424 358 A N 5.529 128.421 122.820 0.121 0.000 2.343 358 A HA 0.883 5.141 4.320 -0.102 0.000 0.308 358 A C -1.072 176.563 177.584 0.086 0.000 1.092 358 A CA -0.468 51.685 52.037 0.194 0.000 0.751 358 A CB 0.977 20.137 19.000 0.267 0.000 1.203 358 A HN 0.803 nan 8.150 nan 0.000 0.452 359 L N 3.117 124.374 121.223 0.057 0.000 2.277 359 L HA 0.403 4.682 4.340 -0.102 0.000 0.284 359 L C -0.793 176.119 176.870 0.070 0.000 1.028 359 L CA -0.574 54.300 54.840 0.057 0.000 0.835 359 L CB 1.288 43.421 42.059 0.123 0.000 1.215 359 L HN 0.643 nan 8.230 nan 0.000 0.425 360 L N 4.477 125.745 121.223 0.074 0.000 2.276 360 L HA 0.418 4.696 4.340 -0.102 0.000 0.286 360 L C -0.204 176.748 176.870 0.137 0.000 1.024 360 L CA -0.072 54.825 54.840 0.094 0.000 0.826 360 L CB 1.054 43.169 42.059 0.093 0.000 1.211 360 L HN 0.404 nan 8.230 nan 0.000 0.422 361 N N 3.179 121.960 118.700 0.135 0.000 2.589 361 N HA 0.345 5.024 4.740 -0.102 0.000 0.232 361 N C 0.781 176.396 175.510 0.174 0.000 1.015 361 N CA 0.108 53.251 53.050 0.155 0.000 0.931 361 N CB 1.296 39.861 38.487 0.131 0.000 1.150 361 N HN 0.730 nan 8.380 nan 0.000 0.512 362 G N 1.232 110.139 108.800 0.178 0.000 3.141 362 G HA2 0.144 4.043 3.960 -0.102 0.000 0.218 362 G HA3 0.144 4.043 3.960 -0.102 0.000 0.218 362 G C 0.688 175.687 174.900 0.165 0.000 1.170 362 G CA -0.128 45.066 45.100 0.157 0.000 0.769 362 G HN 0.575 nan 8.290 nan 0.000 0.546 363 G N 0.074 108.998 108.800 0.206 0.000 2.634 363 G HA2 0.340 4.238 3.960 -0.102 0.000 0.255 363 G HA3 0.340 4.238 3.960 -0.102 0.000 0.255 363 G C 1.195 176.264 174.900 0.282 0.000 1.205 363 G CA 0.515 45.744 45.100 0.216 0.000 0.884 363 G HN 0.386 nan 8.290 nan 0.000 0.549 364 S N -1.494 114.325 115.700 0.200 0.000 2.562 364 S HA 0.195 4.604 4.470 -0.102 0.000 0.221 364 S C 0.539 175.160 174.600 0.035 0.000 0.975 364 S CA -0.001 58.268 58.200 0.115 0.000 0.918 364 S CB 0.082 63.324 63.200 0.069 0.000 0.772 364 S HN 0.328 nan 8.310 nan 0.000 0.531 365 V N 1.293 121.244 119.914 0.061 0.000 2.823 365 V HA 0.530 4.588 4.120 -0.102 0.000 0.312 365 V C 0.246 176.366 176.094 0.043 0.000 1.072 365 V CA -1.022 61.296 62.300 0.031 0.000 0.937 365 V CB 1.785 33.626 31.823 0.029 0.000 1.013 365 V HN 0.331 nan 8.190 nan 0.000 0.430 366 S N 3.755 119.468 115.700 0.022 0.000 2.552 366 S HA 0.313 4.721 4.470 -0.102 0.000 0.289 366 S C -0.058 174.568 174.600 0.042 0.000 1.304 366 S CA -0.065 58.152 58.200 0.028 0.000 1.063 366 S CB -0.099 63.108 63.200 0.012 0.000 0.848 366 S HN 0.888 nan 8.310 nan 0.000 0.499 367 R N 3.941 124.476 120.500 0.058 0.000 2.707 367 R HA 0.598 4.877 4.340 -0.102 0.000 0.272 367 R C -3.333 173.012 176.300 0.075 0.000 1.011 367 R CA -2.134 54.005 56.100 0.065 0.000 0.893 367 R CB 1.279 31.626 30.300 0.078 0.000 1.233 367 R HN 0.342 nan 8.270 nan 0.000 0.464 368 P HA 0.178 nan 4.420 nan 0.000 0.276 368 P C -0.862 176.502 177.300 0.106 0.000 1.230 368 P CA -0.071 63.077 63.100 0.081 0.000 0.776 368 P CB 0.895 32.632 31.700 0.060 0.000 0.888 369 M N 3.086 122.771 119.600 0.140 0.000 2.464 369 M HA 0.384 4.803 4.480 -0.102 0.000 0.308 369 M C 0.124 176.545 176.300 0.202 0.000 1.127 369 M CA -0.580 54.838 55.300 0.196 0.000 0.913 369 M CB 2.718 35.465 32.600 0.245 0.000 1.689 369 M HN 0.375 nan 8.290 nan 0.000 0.445 370 N N 0.503 119.339 118.700 0.227 0.000 2.357 370 N HA 0.657 5.335 4.740 -0.102 0.000 0.284 370 N C -1.682 173.993 175.510 0.275 0.000 1.236 370 N CA -0.391 52.779 53.050 0.201 0.000 0.774 370 N CB 2.952 41.510 38.487 0.117 0.000 1.534 370 N HN 0.635 nan 8.380 nan 0.000 0.478 371 T N -0.841 113.849 114.554 0.226 0.000 2.769 371 T HA 0.571 4.860 4.350 -0.102 0.000 0.306 371 T C -1.135 173.656 174.700 0.152 0.000 1.400 371 T CA -0.281 61.965 62.100 0.243 0.000 1.007 371 T CB 1.258 70.291 68.868 0.276 0.000 1.392 371 T HN 0.872 nan 8.240 nan 0.000 0.500 372 T N 0.290 114.928 114.554 0.140 0.000 2.883 372 T HA 0.593 4.881 4.350 -0.102 0.000 0.284 372 T C 1.452 176.203 174.700 0.085 0.000 1.041 372 T CA -0.908 61.255 62.100 0.105 0.000 1.007 372 T CB 0.807 69.735 68.868 0.101 0.000 1.220 372 T HN 0.443 nan 8.240 nan 0.000 0.552 373 L N 0.181 121.465 121.223 0.101 0.000 2.093 373 L HA -0.014 4.265 4.340 -0.102 0.000 0.208 373 L C 2.948 179.918 176.870 0.166 0.000 1.085 373 L CA 1.370 56.292 54.840 0.138 0.000 0.755 373 L CB -0.545 41.639 42.059 0.208 0.000 0.904 373 L HN 0.802 nan 8.230 nan 0.000 0.435 374 E N 0.024 120.308 120.200 0.140 0.000 2.085 374 E HA -0.251 4.038 4.350 -0.102 0.000 0.194 374 E C 2.031 178.716 176.600 0.142 0.000 0.994 374 E CA 1.327 57.809 56.400 0.137 0.000 0.801 374 E CB -0.018 29.749 29.700 0.112 0.000 0.743 374 E HN 0.543 nan 8.360 nan 0.000 0.453 375 E N 0.325 120.609 120.200 0.140 0.000 2.107 375 E HA -0.115 4.174 4.350 -0.102 0.000 0.191 375 E C 2.146 178.819 176.600 0.121 0.000 0.982 375 E CA 0.540 57.047 56.400 0.178 0.000 0.809 375 E CB 0.033 29.887 29.700 0.256 0.000 0.756 375 E HN 0.257 nan 8.360 nan 0.000 0.459 376 I N 0.174 120.726 120.570 -0.030 0.000 2.202 376 I HA -0.202 3.906 4.170 -0.102 0.000 0.242 376 I C 0.650 176.482 176.117 -0.476 0.000 1.091 376 I CA 0.953 62.069 61.300 -0.306 0.000 1.368 376 I CB 0.077 37.713 38.000 -0.606 0.000 1.058 376 I HN -0.038 nan 8.210 nan 0.000 0.410 377 F N 1.480 121.354 119.950 -0.127 0.000 2.509 377 F HA 0.149 4.626 4.527 -0.083 0.000 0.344 377 F C 1.107 176.770 175.800 -0.228 0.000 1.197 377 F CA -0.690 57.140 58.000 -0.284 0.000 1.294 377 F CB -0.374 38.472 39.000 -0.258 0.000 1.643 377 F HN -0.003 nan 8.300 nan 0.000 0.596 378 F N -1.564 118.410 119.950 0.040 0.000 2.269 378 F HA -0.071 4.399 4.527 -0.095 0.000 0.301 378 F C 1.069 176.895 175.800 0.045 0.000 1.082 378 F CA 0.812 58.829 58.000 0.027 0.000 1.360 378 F CB -0.470 38.515 39.000 -0.025 0.000 1.041 378 F HN 0.062 nan 8.300 nan 0.000 0.512 379 D N 0.185 120.469 120.400 -0.194 0.000 2.463 379 D HA 0.159 4.737 4.640 -0.102 0.000 0.224 379 D C -0.199 176.073 176.300 -0.046 0.000 1.174 379 D CA 0.162 54.137 54.000 -0.042 0.000 0.829 379 D CB 0.368 41.137 40.800 -0.051 0.000 0.993 379 D HN 0.118 nan 8.370 nan 0.000 0.497 380 S N 0.915 116.601 115.700 -0.024 0.000 2.451 380 S HA 0.304 4.712 4.470 -0.102 0.000 0.301 380 S C 0.358 174.973 174.600 0.026 0.000 1.116 380 S CA -0.880 57.319 58.200 -0.002 0.000 1.093 380 S CB 1.509 64.708 63.200 -0.003 0.000 1.017 380 S HN 0.101 nan 8.310 nan 0.000 0.482 381 N N 1.771 120.482 118.700 0.018 0.000 2.444 381 N HA 0.212 4.891 4.740 -0.102 0.000 0.255 381 N C -0.162 175.365 175.510 0.028 0.000 1.255 381 N CA -0.258 52.807 53.050 0.026 0.000 0.933 381 N CB 0.374 38.872 38.487 0.019 0.000 1.143 381 N HN 0.492 nan 8.380 nan 0.000 0.453 382 L N 0.526 121.769 121.223 0.033 0.000 2.525 382 L HA 0.041 4.319 4.340 -0.102 0.000 0.278 382 L C 1.660 178.545 176.870 0.025 0.000 1.218 382 L CA 0.476 55.336 54.840 0.034 0.000 0.878 382 L CB -0.057 42.023 42.059 0.034 0.000 1.127 382 L HN 0.889 nan 8.230 nan 0.000 0.492 383 G N 1.501 110.316 108.800 0.025 0.000 2.184 383 G HA2 -0.317 3.582 3.960 -0.102 0.000 0.264 383 G HA3 -0.317 3.582 3.960 -0.102 0.000 0.264 383 G C 0.382 175.287 174.900 0.009 0.000 0.975 383 G CA 0.378 45.488 45.100 0.018 0.000 0.642 383 G HN 0.808 nan 8.290 nan 0.000 0.536 384 S N -0.361 115.343 115.700 0.007 0.000 2.600 384 S HA 0.503 4.912 4.470 -0.102 0.000 0.265 384 S C 1.424 176.016 174.600 -0.013 0.000 1.325 384 S CA 0.528 58.724 58.200 -0.007 0.000 1.002 384 S CB 1.408 64.600 63.200 -0.013 0.000 0.921 384 S HN 0.390 nan 8.310 nan 0.000 0.554 385 K N 1.170 121.555 120.400 -0.026 0.000 2.020 385 K HA -0.166 4.093 4.320 -0.102 0.000 0.212 385 K C 2.204 178.792 176.600 -0.021 0.000 1.050 385 K CA 1.887 58.154 56.287 -0.034 0.000 0.929 385 K CB -0.342 32.128 32.500 -0.050 0.000 0.714 385 K HN 0.598 nan 8.250 nan 0.000 0.443 386 K N 0.688 121.057 120.400 -0.051 0.000 2.103 386 K HA -0.102 4.157 4.320 -0.102 0.000 0.207 386 K C 2.012 178.599 176.600 -0.022 0.000 1.048 386 K CA 1.068 57.296 56.287 -0.099 0.000 0.930 386 K CB -0.060 32.103 32.500 -0.562 0.000 0.716 386 K HN 0.142 nan 8.250 nan 0.000 0.444 387 L N 0.188 121.408 121.223 -0.004 0.000 2.418 387 L HA -0.040 4.239 4.340 -0.102 0.000 0.218 387 L C 1.499 178.432 176.870 0.105 0.000 1.125 387 L CA 0.833 55.722 54.840 0.081 0.000 0.835 387 L CB -0.096 42.003 42.059 0.066 0.000 0.953 387 L HN 0.194 nan 8.230 nan 0.000 0.454 388 T N -2.015 112.584 114.554 0.074 0.000 3.014 388 T HA 0.101 4.389 4.350 -0.102 0.000 0.250 388 T C 1.039 175.766 174.700 0.046 0.000 1.060 388 T CA -0.048 62.084 62.100 0.053 0.000 1.040 388 T CB 0.342 69.222 68.868 0.020 0.000 0.971 388 T HN 0.080 nan 8.240 nan 0.000 0.497 389 S N 1.689 117.418 115.700 0.049 0.000 2.624 389 S HA 0.426 4.835 4.470 -0.102 0.000 0.263 389 S C 0.291 174.906 174.600 0.026 0.000 1.287 389 S CA -0.472 57.695 58.200 -0.055 0.000 0.990 389 S CB 0.836 63.877 63.200 -0.266 0.000 0.950 389 S HN 0.191 nan 8.310 nan 0.000 0.561 390 T N 1.515 116.011 114.554 -0.095 0.000 2.867 390 T HA 0.435 4.724 4.350 -0.102 0.000 0.282 390 T C -1.133 173.500 174.700 -0.111 0.000 1.000 390 T CA -0.241 61.872 62.100 0.022 0.000 1.042 390 T CB 0.316 69.190 68.868 0.009 0.000 0.973 390 T HN 0.514 nan 8.240 nan 0.000 0.465 391 W N 1.440 122.775 121.300 0.059 0.000 2.702 391 W HA 0.429 5.075 4.660 -0.024 0.000 0.331 391 W C -0.412 176.149 176.519 0.071 0.000 1.049 391 W CA -0.844 56.555 57.345 0.089 0.000 1.230 391 W CB 0.924 30.482 29.460 0.164 0.000 1.408 391 W HN 0.453 nan 8.180 nan 0.000 0.492 392 D N 2.584 123.156 120.400 0.286 0.000 2.304 392 D HA 0.340 4.919 4.640 -0.102 0.000 0.250 392 D C -0.263 176.188 176.300 0.251 0.000 1.107 392 D CA -0.064 54.053 54.000 0.194 0.000 0.885 392 D CB 1.224 42.143 40.800 0.199 0.000 1.192 392 D HN 0.153 nan 8.370 nan 0.000 0.436 393 I N 2.525 123.123 120.570 0.047 0.000 2.321 393 I HA 0.186 4.295 4.170 -0.102 0.000 0.291 393 I C -0.663 175.415 176.117 -0.064 0.000 0.998 393 I CA -0.713 60.586 61.300 -0.002 0.000 1.227 393 I CB 0.614 38.483 38.000 -0.217 0.000 1.368 393 I HN 0.143 nan 8.210 nan 0.000 0.466 394 Y N 3.749 124.086 120.300 0.062 0.000 2.328 394 Y HA 0.243 4.728 4.550 -0.108 0.000 0.336 394 Y C 0.127 176.159 175.900 0.220 0.000 0.960 394 Y CA -0.949 57.224 58.100 0.123 0.000 1.134 394 Y CB 1.169 39.721 38.460 0.152 0.000 1.166 394 Y HN 0.449 nan 8.280 nan 0.000 0.464 395 D N 3.937 124.545 120.400 0.347 0.000 2.338 395 D HA 0.084 4.662 4.640 -0.102 0.000 0.255 395 D C 0.654 177.123 176.300 0.281 0.000 1.237 395 D CA 0.346 54.593 54.000 0.412 0.000 0.883 395 D CB 0.938 41.954 40.800 0.359 0.000 1.087 395 D HN 0.680 nan 8.370 nan 0.000 0.485 396 L N 2.858 124.191 121.223 0.183 0.000 2.456 396 L HA -0.019 4.260 4.340 -0.102 0.000 0.224 396 L C 1.319 178.129 176.870 -0.100 0.000 1.148 396 L CA 0.517 55.347 54.840 -0.016 0.000 0.825 396 L CB -0.035 41.909 42.059 -0.191 0.000 0.937 396 L HN 0.527 nan 8.230 nan 0.000 0.450 397 W N -0.345 121.052 121.300 0.162 0.000 3.278 397 W HA 0.324 4.924 4.660 -0.101 0.000 0.308 397 W C 1.267 177.846 176.519 0.100 0.000 1.253 397 W CA -0.534 56.884 57.345 0.122 0.000 1.759 397 W CB 0.235 29.754 29.460 0.098 0.000 1.093 397 W HN -0.076 nan 8.180 nan 0.000 0.648 398 A N 1.098 124.091 122.820 0.288 0.000 2.386 398 A HA 0.177 4.436 4.320 -0.102 0.000 0.248 398 A C 0.891 178.580 177.584 0.175 0.000 1.082 398 A CA -0.009 52.156 52.037 0.214 0.000 0.789 398 A CB 0.016 19.125 19.000 0.181 0.000 1.025 398 A HN 0.421 nan 8.150 nan 0.000 0.490 399 N N -1.115 117.673 118.700 0.147 0.000 2.747 399 N HA -0.175 4.503 4.740 -0.102 0.000 0.249 399 N C -0.044 175.541 175.510 0.125 0.000 1.107 399 N CA 1.536 54.659 53.050 0.122 0.000 0.707 399 N CB -1.231 37.324 38.487 0.113 0.000 1.054 399 N HN 0.965 nan 8.380 nan 0.000 0.555 400 R N -0.914 119.680 120.500 0.157 0.000 2.490 400 R HA 0.473 4.752 4.340 -0.102 0.000 0.280 400 R C 0.099 176.466 176.300 0.111 0.000 1.077 400 R CA -0.571 55.627 56.100 0.163 0.000 1.065 400 R CB 0.724 31.185 30.300 0.269 0.000 1.003 400 R HN -0.095 nan 8.270 nan 0.000 0.470 401 V N 4.340 124.305 119.914 0.085 0.000 2.584 401 V HA -0.110 3.949 4.120 -0.102 0.000 0.303 401 V C 0.199 176.337 176.094 0.073 0.000 1.035 401 V CA 0.555 62.899 62.300 0.072 0.000 1.172 401 V CB -0.699 31.155 31.823 0.052 0.000 0.896 401 V HN 1.013 nan 8.190 nan 0.000 0.486 402 D N 4.224 124.665 120.400 0.069 0.000 2.371 402 D HA 0.063 4.642 4.640 -0.102 0.000 0.242 402 D C 0.898 177.233 176.300 0.058 0.000 1.218 402 D CA -0.567 53.467 54.000 0.056 0.000 0.945 402 D CB 0.381 41.210 40.800 0.048 0.000 1.137 402 D HN 0.273 nan 8.370 nan 0.000 0.464 403 N N -0.047 118.677 118.700 0.041 0.000 2.272 403 N HA -0.132 4.546 4.740 -0.102 0.000 0.185 403 N C 1.456 176.990 175.510 0.041 0.000 1.014 403 N CA 0.817 53.890 53.050 0.038 0.000 0.870 403 N CB -0.248 38.249 38.487 0.016 0.000 0.975 403 N HN 0.372 nan 8.380 nan 0.000 0.433 404 S N -0.311 115.411 115.700 0.037 0.000 2.357 404 S HA -0.033 4.376 4.470 -0.102 0.000 0.221 404 S C 1.974 176.599 174.600 0.042 0.000 1.031 404 S CA 1.219 59.438 58.200 0.032 0.000 0.982 404 S CB -0.345 62.871 63.200 0.026 0.000 0.853 404 S HN 0.406 nan 8.310 nan 0.000 0.458 405 T N 2.672 117.260 114.554 0.056 0.000 2.708 405 T HA -0.031 4.257 4.350 -0.102 0.000 0.266 405 T C 2.167 176.926 174.700 0.099 0.000 1.037 405 T CA 1.243 63.385 62.100 0.071 0.000 1.146 405 T CB -0.591 68.323 68.868 0.078 0.000 0.865 405 T HN 0.429 nan 8.240 nan 0.000 0.435 406 A N 1.597 124.499 122.820 0.138 0.000 1.883 406 A HA -0.134 4.124 4.320 -0.102 0.000 0.217 406 A C 2.642 180.278 177.584 0.086 0.000 1.186 406 A CA 2.100 54.273 52.037 0.228 0.000 0.624 406 A CB -1.091 18.085 19.000 0.294 0.000 0.822 406 A HN 0.429 nan 8.150 nan 0.000 0.444 407 S N -0.236 115.493 115.700 0.049 0.000 2.365 407 S HA -0.143 4.266 4.470 -0.102 0.000 0.225 407 S C 2.329 176.917 174.600 -0.020 0.000 1.039 407 S CA 1.454 59.654 58.200 0.000 0.000 1.033 407 S CB -0.576 62.628 63.200 0.005 0.000 0.887 407 S HN 0.843 nan 8.310 nan 0.000 0.447 408 A N 1.311 124.132 122.820 0.002 0.000 1.883 408 A HA -0.099 4.160 4.320 -0.102 0.000 0.217 408 A C 2.088 179.659 177.584 -0.021 0.000 1.186 408 A CA 1.503 53.537 52.037 -0.004 0.000 0.624 408 A CB -0.784 18.224 19.000 0.013 0.000 0.822 408 A HN 0.508 nan 8.150 nan 0.000 0.444 409 I N -0.474 120.088 120.570 -0.014 0.000 2.179 409 I HA -0.259 3.850 4.170 -0.102 0.000 0.242 409 I C 2.369 178.396 176.117 -0.151 0.000 1.088 409 I CA 1.175 62.448 61.300 -0.044 0.000 1.357 409 I CB -0.397 37.625 38.000 0.037 0.000 1.051 409 I HN 0.265 nan 8.210 nan 0.000 0.409 410 L N 0.454 121.537 121.223 -0.233 0.000 2.083 410 L HA -0.105 4.173 4.340 -0.102 0.000 0.209 410 L C 2.309 179.090 176.870 -0.148 0.000 1.083 410 L CA 1.373 56.050 54.840 -0.270 0.000 0.752 410 L CB -0.856 41.033 42.059 -0.283 0.000 0.899 410 L HN 0.328 nan 8.230 nan 0.000 0.433 411 G N -1.171 107.571 108.800 -0.098 0.000 3.124 411 G HA2 0.018 3.916 3.960 -0.102 0.000 0.212 411 G HA3 0.018 3.916 3.960 -0.102 0.000 0.212 411 G C 0.904 175.772 174.900 -0.054 0.000 1.181 411 G CA -0.181 44.880 45.100 -0.064 0.000 0.803 411 G HN 0.368 nan 8.290 nan 0.000 0.529 412 R N -1.383 119.080 120.500 -0.063 0.000 3.977 412 R HA -0.214 4.064 4.340 -0.102 0.000 0.428 412 R C 1.483 177.766 176.300 -0.029 0.000 1.079 412 R CA 1.056 57.127 56.100 -0.047 0.000 1.269 412 R CB -1.526 28.748 30.300 -0.044 0.000 1.856 412 R HN 0.354 nan 8.270 nan 0.000 0.551 413 N N 0.731 119.417 118.700 -0.024 0.000 2.120 413 N HA -0.068 4.611 4.740 -0.102 0.000 0.188 413 N C 0.479 175.985 175.510 -0.006 0.000 1.024 413 N CA 1.330 54.373 53.050 -0.013 0.000 0.852 413 N CB 0.107 38.588 38.487 -0.009 0.000 1.003 413 N HN 0.391 nan 8.380 nan 0.000 0.424 414 K N 0.255 120.654 120.400 -0.002 0.000 2.238 414 K HA 0.299 4.558 4.320 -0.102 0.000 0.239 414 K C -0.225 176.382 176.600 0.010 0.000 0.987 414 K CA -0.537 55.755 56.287 0.009 0.000 0.857 414 K CB 1.775 34.289 32.500 0.023 0.000 1.154 414 K HN 0.022 nan 8.250 nan 0.000 0.439 415 T N -1.965 112.600 114.554 0.018 0.000 2.928 415 T HA 0.359 4.648 4.350 -0.102 0.000 0.284 415 T C 0.994 175.722 174.700 0.047 0.000 1.008 415 T CA -0.759 61.355 62.100 0.023 0.000 1.057 415 T CB 1.700 70.577 68.868 0.015 0.000 1.018 415 T HN 0.569 nan 8.240 nan 0.000 0.493 416 A N 1.883 124.741 122.820 0.063 0.000 2.014 416 A HA 0.164 4.422 4.320 -0.102 0.000 0.218 416 A C 1.414 179.037 177.584 0.064 0.000 1.163 416 A CA 0.420 52.516 52.037 0.098 0.000 0.652 416 A CB -1.122 17.962 19.000 0.139 0.000 0.808 416 A HN 0.883 nan 8.150 nan 0.000 0.449 417 T N 0.332 114.908 114.554 0.037 0.000 2.866 417 T HA 0.360 4.648 4.350 -0.102 0.000 0.293 417 T C 1.451 176.162 174.700 0.017 0.000 1.005 417 T CA 1.082 63.191 62.100 0.015 0.000 1.162 417 T CB 0.427 69.296 68.868 0.001 0.000 0.968 417 T HN 1.406 nan 8.240 nan 0.000 0.530 418 G N 2.505 111.310 108.800 0.008 0.000 2.234 418 G HA2 -0.274 3.624 3.960 -0.102 0.000 0.260 418 G HA3 -0.274 3.624 3.960 -0.102 0.000 0.260 418 G C 0.792 175.713 174.900 0.035 0.000 0.987 418 G CA 0.447 45.556 45.100 0.014 0.000 0.625 418 G HN 0.690 nan 8.290 nan 0.000 0.532 419 I N 0.205 120.805 120.570 0.049 0.000 2.899 419 I HA 0.317 4.426 4.170 -0.102 0.000 0.257 419 I C 1.250 177.416 176.117 0.082 0.000 1.115 419 I CA 0.136 61.476 61.300 0.068 0.000 1.451 419 I CB -0.046 38.001 38.000 0.078 0.000 1.251 419 I HN -0.003 nan 8.210 nan 0.000 0.456 420 L N 0.914 122.188 121.223 0.085 0.000 2.350 420 L HA 0.176 4.454 4.340 -0.102 0.000 0.275 420 L C -0.296 176.644 176.870 0.117 0.000 1.099 420 L CA -0.520 54.384 54.840 0.106 0.000 0.808 420 L CB 0.402 42.523 42.059 0.103 0.000 1.149 420 L HN 0.128 nan 8.230 nan 0.000 0.442 421 Y N 3.401 123.722 120.300 0.035 0.000 2.610 421 Y HA -0.074 4.415 4.550 -0.102 0.000 0.332 421 Y C 0.496 176.382 175.900 -0.023 0.000 1.201 421 Y CA 0.265 58.370 58.100 0.009 0.000 1.465 421 Y CB 0.352 38.831 38.460 0.031 0.000 1.283 421 Y HN 0.524 nan 8.280 nan 0.000 0.563 422 N N 4.865 123.235 118.700 -0.549 0.000 2.485 422 N HA 0.263 4.942 4.740 -0.102 0.000 0.243 422 N C 0.002 175.171 175.510 -0.569 0.000 0.987 422 N CA 0.371 53.186 53.050 -0.392 0.000 0.940 422 N CB 1.332 39.648 38.487 -0.284 0.000 1.122 422 N HN 0.866 nan 8.380 nan 0.000 0.509 423 A N 2.669 125.311 122.820 -0.297 0.000 2.067 423 A HA -0.020 4.239 4.320 -0.102 0.000 0.217 423 A C 1.752 179.210 177.584 -0.210 0.000 1.156 423 A CA 1.172 53.025 52.037 -0.306 0.000 0.683 423 A CB -0.276 18.495 19.000 -0.382 0.000 0.808 423 A HN 0.642 nan 8.150 nan 0.000 0.455 424 T N -0.372 114.085 114.554 -0.163 0.000 2.777 424 T HA -0.137 4.152 4.350 -0.102 0.000 0.266 424 T C 1.796 176.417 174.700 -0.131 0.000 1.040 424 T CA 1.535 63.562 62.100 -0.123 0.000 1.141 424 T CB -0.131 68.670 68.868 -0.111 0.000 0.868 424 T HN 0.700 nan 8.240 nan 0.000 0.444 425 E N 0.575 120.670 120.200 -0.175 0.000 2.152 425 E HA -0.027 4.262 4.350 -0.102 0.000 0.192 425 E C 1.010 177.511 176.600 -0.164 0.000 0.983 425 E CA 0.566 56.866 56.400 -0.167 0.000 0.818 425 E CB 0.307 29.887 29.700 -0.199 0.000 0.758 425 E HN 0.406 nan 8.360 nan 0.000 0.467 426 Q N 0.771 120.440 119.800 -0.218 0.000 2.406 426 Q HA 0.123 4.402 4.340 -0.102 0.000 0.244 426 Q C -1.239 174.695 176.000 -0.111 0.000 0.884 426 Q CA -0.469 55.245 55.803 -0.148 0.000 0.813 426 Q CB 1.312 29.954 28.738 -0.160 0.000 1.368 426 Q HN 0.191 nan 8.270 nan 0.000 0.439 427 S N 2.443 118.108 115.700 -0.058 0.000 2.559 427 S HA 0.001 4.410 4.470 -0.102 0.000 0.282 427 S C 0.725 175.326 174.600 0.001 0.000 1.336 427 S CA 0.038 58.212 58.200 -0.044 0.000 1.037 427 S CB 0.293 63.505 63.200 0.020 0.000 0.853 427 S HN 0.650 nan 8.310 nan 0.000 0.523 428 Y N 1.559 121.915 120.300 0.093 0.000 2.165 428 Y HA -0.150 4.337 4.550 -0.104 0.000 0.286 428 Y C 2.653 178.539 175.900 -0.024 0.000 1.155 428 Y CA 1.963 60.058 58.100 -0.009 0.000 1.164 428 Y CB -0.327 38.073 38.460 -0.100 0.000 0.978 428 Y HN 0.743 nan 8.280 nan 0.000 0.513 429 K N 0.482 120.968 120.400 0.143 0.000 2.032 429 K HA -0.244 4.015 4.320 -0.102 0.000 0.209 429 K C 1.407 178.056 176.600 0.083 0.000 1.048 429 K CA 2.243 58.583 56.287 0.088 0.000 0.927 429 K CB -0.212 32.334 32.500 0.078 0.000 0.712 429 K HN 0.223 nan 8.250 nan 0.000 0.441 430 D N -0.478 119.971 120.400 0.081 0.000 2.092 430 D HA -0.136 4.443 4.640 -0.102 0.000 0.193 430 D C 1.818 178.181 176.300 0.105 0.000 0.994 430 D CA 1.584 55.630 54.000 0.077 0.000 0.828 430 D CB -0.665 40.168 40.800 0.056 0.000 0.963 430 D HN 0.466 nan 8.370 nan 0.000 0.450 431 G N 0.437 109.320 108.800 0.139 0.000 2.469 431 G HA2 -0.244 3.655 3.960 -0.102 0.000 0.220 431 G HA3 -0.244 3.655 3.960 -0.102 0.000 0.220 431 G C 1.654 176.654 174.900 0.167 0.000 1.136 431 G CA 0.658 45.865 45.100 0.178 0.000 0.759 431 G HN 0.256 nan 8.290 nan 0.000 0.562 432 L N 0.770 122.060 121.223 0.112 0.000 2.056 432 L HA -0.065 4.213 4.340 -0.102 0.000 0.207 432 L C 3.210 180.236 176.870 0.259 0.000 1.078 432 L CA 1.270 56.216 54.840 0.177 0.000 0.749 432 L CB -0.393 41.682 42.059 0.026 0.000 0.901 432 L HN 0.170 nan 8.230 nan 0.000 0.433 433 S N -0.117 115.673 115.700 0.149 0.000 2.368 433 S HA -0.161 4.248 4.470 -0.102 0.000 0.225 433 S C 1.851 176.509 174.600 0.096 0.000 1.030 433 S CA 1.200 59.464 58.200 0.107 0.000 0.999 433 S CB -0.197 63.047 63.200 0.075 0.000 0.844 433 S HN 0.367 nan 8.310 nan 0.000 0.459 434 K N 1.022 121.488 120.400 0.109 0.000 2.439 434 K HA 0.072 4.331 4.320 -0.102 0.000 0.197 434 K C 0.232 176.891 176.600 0.099 0.000 1.041 434 K CA 0.238 56.580 56.287 0.090 0.000 0.970 434 K CB -0.130 32.425 32.500 0.092 0.000 0.773 434 K HN 0.191 nan 8.250 nan 0.000 0.479 435 N N 2.092 120.892 118.700 0.167 0.000 2.816 435 N HA -0.160 4.519 4.740 -0.102 0.000 0.247 435 N C -1.159 174.460 175.510 0.183 0.000 1.100 435 N CA 0.440 53.560 53.050 0.115 0.000 0.687 435 N CB -1.235 37.196 38.487 -0.093 0.000 1.003 435 N HN 0.235 nan 8.380 nan 0.000 0.554 436 D N 0.195 120.775 120.400 0.301 0.000 2.412 436 D HA 0.094 4.672 4.640 -0.102 0.000 0.257 436 D C 1.108 177.601 176.300 0.322 0.000 1.217 436 D CA 0.535 54.687 54.000 0.254 0.000 0.897 436 D CB 0.706 41.655 40.800 0.247 0.000 1.132 436 D HN 0.248 nan 8.370 nan 0.000 0.493 437 T N 4.425 119.116 114.554 0.229 0.000 2.822 437 T HA -0.195 4.094 4.350 -0.102 0.000 0.270 437 T C 1.877 176.702 174.700 0.208 0.000 1.064 437 T CA 0.960 63.200 62.100 0.233 0.000 1.131 437 T CB 0.040 69.009 68.868 0.168 0.000 0.858 437 T HN 0.476 nan 8.240 nan 0.000 0.483 438 R N 0.447 121.049 120.500 0.171 0.000 2.139 438 R HA -0.016 4.263 4.340 -0.102 0.000 0.243 438 R C 1.936 178.235 176.300 -0.003 0.000 1.145 438 R CA 1.116 57.287 56.100 0.119 0.000 0.976 438 R CB -0.356 30.067 30.300 0.204 0.000 0.866 438 R HN 0.405 nan 8.270 nan 0.000 0.449 439 L N -1.580 119.612 121.223 -0.051 0.000 2.664 439 L HA 0.151 4.430 4.340 -0.102 0.000 0.233 439 L C 0.849 177.463 176.870 -0.426 0.000 1.113 439 L CA 0.052 54.711 54.840 -0.302 0.000 0.896 439 L CB 0.310 42.106 42.059 -0.438 0.000 1.163 439 L HN 0.076 nan 8.230 nan 0.000 0.497 440 F N -0.032 119.864 119.950 -0.091 0.000 2.704 440 F HA 0.386 4.854 4.527 -0.099 0.000 0.304 440 F C 1.692 177.506 175.800 0.024 0.000 1.094 440 F CA 0.381 58.297 58.000 -0.140 0.000 1.275 440 F CB 0.403 39.224 39.000 -0.299 0.000 1.073 440 F HN 0.096 nan 8.300 nan 0.000 0.586 441 G N 0.809 109.734 108.800 0.209 0.000 2.562 441 G HA2 -0.299 3.600 3.960 -0.102 0.000 0.250 441 G HA3 -0.299 3.600 3.960 -0.102 0.000 0.250 441 G C -0.592 174.511 174.900 0.339 0.000 1.269 441 G CA -0.408 44.830 45.100 0.230 0.000 0.919 441 G HN 0.303 nan 8.290 nan 0.000 0.574 442 Q N -0.099 119.868 119.800 0.279 0.000 2.333 442 Q HA 0.595 4.873 4.340 -0.102 0.000 0.267 442 Q C 0.054 176.049 176.000 -0.008 0.000 1.012 442 Q CA -0.553 55.352 55.803 0.170 0.000 0.824 442 Q CB 1.282 30.087 28.738 0.112 0.000 1.290 442 Q HN 0.698 nan 8.270 nan 0.000 0.449 443 K N 4.473 124.681 120.400 -0.320 0.000 2.412 443 K HA 0.083 4.341 4.320 -0.102 0.000 0.284 443 K C 0.285 176.718 176.600 -0.278 0.000 1.046 443 K CA 0.223 56.097 56.287 -0.688 0.000 0.999 443 K CB 0.081 32.118 32.500 -0.772 0.000 0.941 443 K HN 0.832 nan 8.250 nan 0.000 0.474 444 I N 0.728 121.166 120.570 -0.221 0.000 4.082 444 I HA 0.414 4.522 4.170 -0.102 0.000 0.337 444 I C 0.515 176.568 176.117 -0.107 0.000 1.352 444 I CA -0.343 60.894 61.300 -0.105 0.000 1.097 444 I CB 0.696 38.675 38.000 -0.034 0.000 1.048 444 I HN 0.754 nan 8.210 nan 0.000 0.393 445 G N 1.300 110.013 108.800 -0.145 0.000 2.339 445 G HA2 0.324 4.223 3.960 -0.102 0.000 0.275 445 G HA3 0.324 4.223 3.960 -0.102 0.000 0.275 445 G C -1.276 173.573 174.900 -0.086 0.000 1.323 445 G CA -0.084 44.957 45.100 -0.098 0.000 0.927 445 G HN 0.540 nan 8.290 nan 0.000 0.486 446 S N -1.312 114.367 115.700 -0.036 0.000 2.588 446 S HA 0.823 5.232 4.470 -0.102 0.000 0.275 446 S C -1.134 173.492 174.600 0.045 0.000 1.130 446 S CA -0.816 57.395 58.200 0.018 0.000 0.855 446 S CB 2.188 65.404 63.200 0.026 0.000 1.116 446 S HN 1.232 nan 8.310 nan 0.000 0.472 447 L N 1.822 123.112 121.223 0.112 0.000 2.356 447 L HA 0.656 4.935 4.340 -0.102 0.000 0.277 447 L C -0.726 176.252 176.870 0.180 0.000 0.996 447 L CA -0.272 54.643 54.840 0.126 0.000 0.822 447 L CB 1.994 44.129 42.059 0.128 0.000 1.256 447 L HN 0.900 nan 8.230 nan 0.000 0.413 448 S N 4.385 120.163 115.700 0.130 0.000 2.621 448 S HA 0.585 4.993 4.470 -0.102 0.000 0.302 448 S C -2.520 172.156 174.600 0.125 0.000 1.093 448 S CA -1.190 57.086 58.200 0.127 0.000 1.017 448 S CB 2.025 65.272 63.200 0.077 0.000 1.077 448 S HN 0.435 nan 8.310 nan 0.000 0.517 449 P HA 0.123 nan 4.420 nan 0.000 0.265 449 P C 0.047 177.395 177.300 0.079 0.000 1.187 449 P CA 0.534 63.698 63.100 0.107 0.000 0.766 449 P CB 0.166 31.919 31.700 0.089 0.000 0.820 450 N N -2.100 116.644 118.700 0.074 0.000 2.900 450 N HA -0.214 4.465 4.740 -0.102 0.000 0.240 450 N C 0.172 175.715 175.510 0.055 0.000 0.953 450 N CA 1.665 54.750 53.050 0.058 0.000 0.950 450 N CB -1.792 36.722 38.487 0.046 0.000 1.102 450 N HN 0.569 nan 8.380 nan 0.000 0.593 451 A N 0.864 123.723 122.820 0.064 0.000 2.264 451 A HA 0.751 5.010 4.320 -0.102 0.000 0.304 451 A C 0.621 178.243 177.584 0.063 0.000 1.100 451 A CA -0.568 51.504 52.037 0.058 0.000 0.839 451 A CB 0.662 19.696 19.000 0.058 0.000 1.121 451 A HN 0.365 nan 8.150 nan 0.000 0.496 452 I N -0.516 120.088 120.570 0.056 0.000 2.404 452 I HA 0.648 4.756 4.170 -0.102 0.000 0.293 452 I C -0.813 175.340 176.117 0.062 0.000 0.992 452 I CA -0.940 60.398 61.300 0.063 0.000 1.149 452 I CB 1.556 39.590 38.000 0.058 0.000 1.315 452 I HN 0.482 nan 8.210 nan 0.000 0.446 453 L N 7.404 128.671 121.223 0.072 0.000 2.278 453 L HA 0.475 4.754 4.340 -0.102 0.000 0.287 453 L C -0.742 176.190 176.870 0.102 0.000 1.072 453 L CA 0.206 55.085 54.840 0.065 0.000 0.819 453 L CB 0.235 42.326 42.059 0.053 0.000 1.176 453 L HN 0.887 nan 8.230 nan 0.000 0.435 454 N N 2.461 121.215 118.700 0.091 0.000 2.238 454 N HA 0.705 5.383 4.740 -0.102 0.000 0.302 454 N C -1.047 174.540 175.510 0.129 0.000 1.072 454 N CA -0.585 52.533 53.050 0.113 0.000 0.792 454 N CB 1.915 40.451 38.487 0.083 0.000 1.425 454 N HN 0.543 nan 8.380 nan 0.000 0.478 455 T N -1.164 113.485 114.554 0.159 0.000 2.778 455 T HA 0.509 4.798 4.350 -0.102 0.000 0.293 455 T C -0.721 174.056 174.700 0.129 0.000 1.144 455 T CA -0.600 61.598 62.100 0.163 0.000 1.010 455 T CB 1.216 70.233 68.868 0.247 0.000 1.325 455 T HN 0.440 nan 8.240 nan 0.000 0.515 456 T N 1.697 116.317 114.554 0.110 0.000 2.771 456 T HA 0.613 4.901 4.350 -0.102 0.000 0.281 456 T C -0.549 174.200 174.700 0.082 0.000 0.982 456 T CA -0.468 61.683 62.100 0.085 0.000 0.978 456 T CB 0.763 69.668 68.868 0.062 0.000 0.930 456 T HN 0.447 nan 8.240 nan 0.000 0.447 457 V N 6.885 126.846 119.914 0.078 0.000 2.448 457 V HA 0.390 4.448 4.120 -0.102 0.000 0.295 457 V C -2.238 173.880 176.094 0.040 0.000 1.025 457 V CA -2.351 59.986 62.300 0.061 0.000 0.859 457 V CB 1.485 33.357 31.823 0.082 0.000 0.988 457 V HN 0.662 nan 8.190 nan 0.000 0.431 458 P HA 0.193 nan 4.420 nan 0.000 0.271 458 P C -0.269 177.034 177.300 0.006 0.000 1.233 458 P CA -0.165 62.928 63.100 -0.012 0.000 0.789 458 P CB 0.486 32.153 31.700 -0.056 0.000 0.951 459 A N 1.795 124.616 122.820 0.002 0.000 2.548 459 A HA -0.033 4.225 4.320 -0.102 0.000 0.247 459 A C 0.507 178.131 177.584 0.067 0.000 1.067 459 A CA 0.428 52.492 52.037 0.045 0.000 0.757 459 A CB -1.370 17.609 19.000 -0.035 0.000 0.996 459 A HN 0.830 nan 8.150 nan 0.000 0.504 460 H N -0.153 118.867 119.070 -0.084 0.000 2.899 460 H HA -0.213 4.281 4.556 -0.102 0.000 0.282 460 H C 0.846 175.938 175.328 -0.393 0.000 1.198 460 H CA 0.398 56.283 56.048 -0.272 0.000 1.140 460 H CB -1.325 28.152 29.762 -0.475 0.000 1.317 460 H HN 1.018 nan 8.280 nan 0.000 0.375 461 G N -0.002 108.752 108.800 -0.077 0.000 2.932 461 G HA2 0.715 4.613 3.960 -0.102 0.000 0.283 461 G HA3 0.715 4.613 3.960 -0.102 0.000 0.283 461 G C -0.891 173.981 174.900 -0.047 0.000 1.336 461 G CA -0.393 44.636 45.100 -0.118 0.000 1.056 461 G HN 0.170 nan 8.290 nan 0.000 0.522 462 I N -0.825 119.701 120.570 -0.074 0.000 2.802 462 I HA 0.653 4.762 4.170 -0.102 0.000 0.298 462 I C -0.781 175.326 176.117 -0.017 0.000 1.176 462 I CA -1.205 60.078 61.300 -0.029 0.000 1.025 462 I CB 2.239 40.209 38.000 -0.051 0.000 1.243 462 I HN 0.669 nan 8.210 nan 0.000 0.424 463 A N 6.251 129.058 122.820 -0.020 0.000 2.273 463 A HA 0.664 4.922 4.320 -0.102 0.000 0.315 463 A C -1.559 175.871 177.584 -0.258 0.000 1.256 463 A CA -0.252 51.683 52.037 -0.170 0.000 0.851 463 A CB 0.532 19.414 19.000 -0.196 0.000 1.172 463 A HN 0.499 nan 8.150 nan 0.000 0.508 464 F N 3.487 123.177 119.950 -0.434 0.000 2.434 464 F HA 0.617 5.086 4.527 -0.097 0.000 0.355 464 F C -1.187 174.464 175.800 -0.249 0.000 1.115 464 F CA -1.252 56.598 58.000 -0.250 0.000 1.010 464 F CB 0.757 39.788 39.000 0.052 0.000 1.234 464 F HN 0.563 nan 8.300 nan 0.000 0.439 465 Y N 3.765 123.968 120.300 -0.161 0.000 2.509 465 Y HA 0.586 5.075 4.550 -0.101 0.000 0.341 465 Y C -0.053 175.704 175.900 -0.238 0.000 1.038 465 Y CA -1.290 56.739 58.100 -0.119 0.000 1.089 465 Y CB 1.911 40.372 38.460 0.001 0.000 1.241 465 Y HN 0.401 nan 8.280 nan 0.000 0.468 466 R N 3.033 123.595 120.500 0.103 0.000 2.343 466 R HA 0.546 4.825 4.340 -0.102 0.000 0.320 466 R C -1.888 174.545 176.300 0.223 0.000 0.956 466 R CA -0.421 55.716 56.100 0.061 0.000 0.836 466 R CB 0.667 30.968 30.300 0.002 0.000 1.151 466 R HN 0.720 nan 8.270 nan 0.000 0.450 467 L N 5.329 126.673 121.223 0.201 0.000 2.295 467 L HA 0.569 4.848 4.340 -0.102 0.000 0.285 467 L C 0.140 177.321 176.870 0.519 0.000 1.035 467 L CA -0.784 54.266 54.840 0.350 0.000 0.806 467 L CB 1.554 43.747 42.059 0.224 0.000 1.214 467 L HN 0.599 nan 8.230 nan 0.000 0.426 468 R N 2.979 123.808 120.500 0.548 0.000 2.740 468 R HA 0.507 4.786 4.340 -0.102 0.000 0.282 468 R C -2.632 173.785 176.300 0.195 0.000 0.969 468 R CA -2.096 54.228 56.100 0.373 0.000 0.918 468 R CB 1.791 32.173 30.300 0.137 0.000 1.175 468 R HN 0.284 nan 8.270 nan 0.000 0.464 469 P HA 0.064 nan 4.420 nan 0.000 0.271 469 P C -0.378 176.723 177.300 -0.332 0.000 1.216 469 P CA 0.075 62.735 63.100 -0.734 0.000 0.776 469 P CB 0.819 32.076 31.700 -0.738 0.000 0.881 470 S N 0.000 115.510 115.700 -0.317 0.000 2.498 470 S HA 0.000 4.409 4.470 -0.102 0.000 0.327 470 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 470 S CB 0.000 63.127 63.200 -0.121 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517