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 2bcj_1_A DATA FIRST_RESID 28 DATA SEQUENCE ASKKILLPEP SIRSVMQKYL EDRGEVTFEK IFSQKLGYLL FRDFCLKHLE DATA SEQUENCE EAKPLVEFYE EIKKYEKLET EEERLVCSRE IFDTYIMKEL LACSHPFSKS DATA SEQUENCE AIEHVQGHLV KKQVPPDLFQ PYIEEICQNL RGDVFQKFIE SDKFTRFCQW DATA SEQUENCE KNVELNIHLT MNDFSVHRII GRGGFGEVYG CRKADTGKMY AMKCLDKKRI DATA SEQUENCE KMKQGETLAL NERIMLSLVS TGDCPFIVCM SYAFHTPDKL SFILDLMNGG DATA SEQUENCE DLHYHLSQHG VFSEADMRFY AAEIILGLEH MHNRFVVYRD LKPANILLDE DATA SEQUENCE HGHVRISDLG LACDFSKKKP HASVGTHGYM APEVLQKGVA YDSSADWFSL DATA SEQUENCE GCMLFKLLRG HSPFRQHKTK DKHEIDRMTL TMAVELPDSF SPELRSLLEG DATA SEQUENCE LLQRDVNRRL GCLGRGAQEV KESPFFRSLD WQMVFLQKYP PPLIPPRGXX DATA SEQUENCE XXXXXXXXXX XXXXDTKGIK LLDSDQELYR NFPLTISERW QQEVAETVFD DATA SEQUENCE TINAETDRLE ARKKTKNKQL GHEEDYALGK DCIMHGYMSK MGNPFLTQWQ DATA SEQUENCE RRYFYLFPNR LEWRGEGEAP QSLLTMEEIQ SVEETQIKER KCLLLKIRGG DATA SEQUENCE KQFVLQCDSD PELVQWKKEL RDAYREAQQL VQRVPKMKNK 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.594 177.584 0.017 0.000 1.274 28 A CA 0.000 52.051 52.037 0.023 0.000 0.836 28 A CB 0.000 19.014 19.000 0.024 0.000 0.831 29 S N 0.842 116.552 115.700 0.016 0.000 2.348 29 S HA 0.051 4.502 4.470 -0.033 0.000 0.219 29 S C 0.862 175.460 174.600 -0.004 0.000 1.033 29 S CA 0.685 58.890 58.200 0.009 0.000 0.974 29 S CB -0.245 62.963 63.200 0.014 0.000 0.868 29 S HN 0.526 nan 8.310 nan 0.000 0.459 30 K N 2.840 123.233 120.400 -0.012 0.000 2.383 30 K HA 0.234 4.535 4.320 -0.033 0.000 0.286 30 K C -0.684 175.904 176.600 -0.020 0.000 1.051 30 K CA 0.251 56.521 56.287 -0.027 0.000 0.974 30 K CB 0.575 33.045 32.500 -0.050 0.000 0.968 30 K HN 0.362 nan 8.250 nan 0.000 0.475 31 K N 3.149 123.534 120.400 -0.024 0.000 2.349 31 K HA 0.185 4.486 4.320 -0.033 0.000 0.288 31 K C 0.350 176.933 176.600 -0.027 0.000 1.058 31 K CA -0.105 56.169 56.287 -0.021 0.000 0.953 31 K CB 0.452 32.933 32.500 -0.031 0.000 0.997 31 K HN 0.421 nan 8.250 nan 0.000 0.477 32 I N 4.850 125.417 120.570 -0.005 0.000 2.576 32 I HA -0.075 4.075 4.170 -0.033 0.000 0.288 32 I C -0.061 176.009 176.117 -0.078 0.000 1.126 32 I CA -0.302 60.994 61.300 -0.006 0.000 1.362 32 I CB 0.104 38.153 38.000 0.082 0.000 1.419 32 I HN 0.377 nan 8.210 nan 0.000 0.533 33 L N 8.232 129.397 121.223 -0.096 0.000 2.380 33 L HA 0.282 4.603 4.340 -0.033 0.000 0.273 33 L C -0.633 176.122 176.870 -0.192 0.000 1.138 33 L CA 0.017 54.779 54.840 -0.130 0.000 0.832 33 L CB 0.997 42.989 42.059 -0.112 0.000 1.124 33 L HN 0.407 nan 8.230 nan 0.000 0.454 34 L N 7.722 128.804 121.223 -0.234 0.000 2.298 34 L HA 0.586 4.906 4.340 -0.033 0.000 0.284 34 L C -2.059 174.676 176.870 -0.225 0.000 1.013 34 L CA -1.626 53.020 54.840 -0.323 0.000 0.824 34 L CB 0.889 42.679 42.059 -0.448 0.000 1.221 34 L HN 0.543 nan 8.230 nan 0.000 0.418 35 P HA 0.009 nan 4.420 nan 0.000 0.266 35 P C -0.537 176.704 177.300 -0.099 0.000 1.186 35 P CA 0.043 63.067 63.100 -0.127 0.000 0.767 35 P CB 0.418 32.050 31.700 -0.114 0.000 0.820 36 E N 3.759 123.933 120.200 -0.042 0.000 2.408 36 E HA -0.018 4.312 4.350 -0.033 0.000 0.259 36 E C -1.255 175.354 176.600 0.016 0.000 1.110 36 E CA -1.191 55.205 56.400 -0.006 0.000 0.929 36 E CB 0.096 29.825 29.700 0.049 0.000 0.971 36 E HN 0.397 nan 8.360 nan 0.000 0.438 37 P HA -0.118 nan 4.420 nan 0.000 0.234 37 P C 0.901 178.241 177.300 0.066 0.000 1.167 37 P CA 0.871 63.983 63.100 0.020 0.000 0.763 37 P CB 0.105 31.815 31.700 0.017 0.000 0.835 38 S N -0.774 114.997 115.700 0.118 0.000 2.507 38 S HA -0.113 4.337 4.470 -0.033 0.000 0.235 38 S C 1.798 176.507 174.600 0.182 0.000 0.988 38 S CA 0.341 58.667 58.200 0.209 0.000 0.944 38 S CB -1.342 62.017 63.200 0.265 0.000 0.762 38 S HN 0.015 nan 8.310 nan 0.000 0.526 39 I N 2.166 122.801 120.570 0.109 0.000 2.614 39 I HA -0.005 4.145 4.170 -0.033 0.000 0.258 39 I C 2.541 178.650 176.117 -0.014 0.000 1.189 39 I CA 0.581 61.910 61.300 0.050 0.000 1.462 39 I CB -0.367 37.635 38.000 0.002 0.000 1.092 39 I HN 0.177 nan 8.210 nan 0.000 0.442 40 R N -0.112 120.379 120.500 -0.014 0.000 2.105 40 R HA -0.170 4.151 4.340 -0.033 0.000 0.239 40 R C 2.336 178.609 176.300 -0.044 0.000 1.135 40 R CA 1.664 57.742 56.100 -0.037 0.000 0.967 40 R CB -0.692 29.602 30.300 -0.010 0.000 0.861 40 R HN 0.417 nan 8.270 nan 0.000 0.442 41 S N -0.309 115.325 115.700 -0.109 0.000 2.370 41 S HA -0.089 4.361 4.470 -0.033 0.000 0.226 41 S C 1.955 176.413 174.600 -0.237 0.000 1.033 41 S CA 1.464 59.513 58.200 -0.252 0.000 1.011 41 S CB -0.052 62.737 63.200 -0.685 0.000 0.852 41 S HN 0.207 nan 8.310 nan 0.000 0.457 42 V N 2.083 121.872 119.914 -0.209 0.000 2.283 42 V HA -0.102 3.998 4.120 -0.033 0.000 0.243 42 V C 2.609 178.653 176.094 -0.084 0.000 1.039 42 V CA 1.534 63.707 62.300 -0.211 0.000 1.016 42 V CB -0.534 31.186 31.823 -0.171 0.000 0.650 42 V HN 0.453 nan 8.190 nan 0.000 0.449 43 M N -0.287 119.287 119.600 -0.043 0.000 2.067 43 M HA -0.226 4.235 4.480 -0.033 0.000 0.260 43 M C 2.301 178.678 176.300 0.129 0.000 1.069 43 M CA 1.794 57.115 55.300 0.035 0.000 1.117 43 M CB -1.324 31.257 32.600 -0.031 0.000 1.334 43 M HN 0.425 nan 8.290 nan 0.000 0.407 44 Q N 0.289 120.157 119.800 0.113 0.000 2.152 44 Q HA -0.208 4.112 4.340 -0.033 0.000 0.206 44 Q C 1.950 178.031 176.000 0.134 0.000 0.985 44 Q CA 1.625 57.557 55.803 0.215 0.000 0.863 44 Q CB 0.110 28.988 28.738 0.232 0.000 0.904 44 Q HN 0.436 nan 8.270 nan 0.000 0.422 45 K N -0.728 119.702 120.400 0.051 0.000 2.062 45 K HA -0.169 4.131 4.320 -0.033 0.000 0.205 45 K C 1.982 178.609 176.600 0.046 0.000 1.051 45 K CA 1.163 57.456 56.287 0.010 0.000 0.941 45 K CB -0.268 32.188 32.500 -0.074 0.000 0.719 45 K HN 0.310 nan 8.250 nan 0.000 0.440 46 Y N 1.904 122.179 120.300 -0.041 0.000 2.181 46 Y HA -0.185 4.346 4.550 -0.032 0.000 0.288 46 Y C 1.819 177.733 175.900 0.025 0.000 1.146 46 Y CA 1.356 59.442 58.100 -0.023 0.000 1.164 46 Y CB -0.097 38.342 38.460 -0.035 0.000 0.982 46 Y HN -0.073 nan 8.280 nan 0.000 0.515 47 L N -0.495 120.816 121.223 0.147 0.000 2.095 47 L HA -0.106 4.214 4.340 -0.033 0.000 0.204 47 L C 2.322 179.231 176.870 0.064 0.000 1.080 47 L CA 1.264 56.178 54.840 0.124 0.000 0.759 47 L CB -0.530 41.712 42.059 0.305 0.000 0.914 47 L HN 0.155 nan 8.230 nan 0.000 0.439 48 E N 0.292 120.540 120.200 0.080 0.000 2.077 48 E HA -0.235 4.096 4.350 -0.033 0.000 0.193 48 E C 1.642 178.237 176.600 -0.009 0.000 0.989 48 E CA 1.251 57.679 56.400 0.046 0.000 0.800 48 E CB -0.046 29.680 29.700 0.044 0.000 0.746 48 E HN 0.391 nan 8.360 nan 0.000 0.452 49 D N 0.184 120.554 120.400 -0.050 0.000 2.228 49 D HA -0.139 4.482 4.640 -0.033 0.000 0.203 49 D C 1.249 177.489 176.300 -0.100 0.000 0.988 49 D CA 1.068 55.018 54.000 -0.083 0.000 0.864 49 D CB -0.014 40.713 40.800 -0.122 0.000 0.928 49 D HN 0.081 nan 8.370 nan 0.000 0.469 50 R N -0.925 119.503 120.500 -0.120 0.000 2.427 50 R HA 0.283 4.603 4.340 -0.033 0.000 0.262 50 R C 1.085 177.364 176.300 -0.035 0.000 0.943 50 R CA 0.343 56.381 56.100 -0.103 0.000 1.081 50 R CB 0.651 30.849 30.300 -0.170 0.000 1.166 50 R HN 0.007 nan 8.270 nan 0.000 0.534 51 G N 1.766 110.560 108.800 -0.009 0.000 2.283 51 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.280 51 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.280 51 G C 0.552 175.481 174.900 0.049 0.000 1.029 51 G CA 0.382 45.493 45.100 0.019 0.000 0.840 51 G HN 0.366 nan 8.290 nan 0.000 0.505 52 E N -1.012 119.237 120.200 0.081 0.000 2.478 52 E HA 0.083 4.413 4.350 -0.033 0.000 0.194 52 E C 1.667 178.393 176.600 0.210 0.000 1.045 52 E CA 0.435 56.917 56.400 0.138 0.000 0.868 52 E CB 0.425 30.226 29.700 0.169 0.000 0.885 52 E HN 0.448 nan 8.360 nan 0.000 0.505 53 V N 2.526 122.564 119.914 0.207 0.000 3.095 53 V HA 0.043 4.144 4.120 -0.033 0.000 0.388 53 V C 0.576 176.862 176.094 0.320 0.000 1.286 53 V CA 0.128 62.593 62.300 0.275 0.000 1.406 53 V CB -0.710 31.227 31.823 0.191 0.000 1.363 53 V HN 0.139 nan 8.190 nan 0.000 0.532 54 T N -3.794 110.872 114.554 0.187 0.000 2.945 54 T HA 0.466 4.797 4.350 -0.033 0.000 0.286 54 T C 0.666 175.182 174.700 -0.306 0.000 1.025 54 T CA -0.518 61.564 62.100 -0.029 0.000 1.039 54 T CB 1.952 70.784 68.868 -0.060 0.000 1.068 54 T HN 0.037 nan 8.240 nan 0.000 0.497 55 F N 1.517 120.789 119.950 -1.130 0.000 2.095 55 F HA -0.062 4.446 4.527 -0.032 0.000 0.298 55 F C 2.272 177.803 175.800 -0.448 0.000 1.104 55 F CA 1.709 59.032 58.000 -1.128 0.000 1.232 55 F CB -0.287 38.003 39.000 -1.183 0.000 0.987 55 F HN 0.629 nan 8.300 nan 0.000 0.475 56 E N 0.421 120.406 120.200 -0.359 0.000 2.150 56 E HA -0.161 4.170 4.350 -0.033 0.000 0.193 56 E C 2.138 178.615 176.600 -0.206 0.000 0.985 56 E CA 0.865 57.090 56.400 -0.292 0.000 0.814 56 E CB -0.284 29.338 29.700 -0.131 0.000 0.752 56 E HN 0.445 nan 8.360 nan 0.000 0.466 57 K N 0.474 120.791 120.400 -0.138 0.000 2.062 57 K HA 0.033 4.333 4.320 -0.033 0.000 0.205 57 K C 2.324 178.905 176.600 -0.032 0.000 1.051 57 K CA 0.596 56.858 56.287 -0.041 0.000 0.941 57 K CB -0.149 32.368 32.500 0.028 0.000 0.719 57 K HN 0.199 nan 8.250 nan 0.000 0.440 58 I N -0.336 120.188 120.570 -0.076 0.000 2.400 58 I HA -0.157 3.993 4.170 -0.033 0.000 0.248 58 I C 2.211 178.208 176.117 -0.201 0.000 1.109 58 I CA 0.517 61.752 61.300 -0.108 0.000 1.425 58 I CB -0.163 37.792 38.000 -0.076 0.000 1.094 58 I HN -0.073 nan 8.210 nan 0.000 0.425 59 F N 1.091 120.699 119.950 -0.570 0.000 2.216 59 F HA -0.236 4.277 4.527 -0.023 0.000 0.300 59 F C 2.757 178.329 175.800 -0.380 0.000 1.085 59 F CA 1.576 59.169 58.000 -0.678 0.000 1.326 59 F CB -0.094 38.019 39.000 -1.479 0.000 1.027 59 F HN -0.044 nan 8.300 nan 0.000 0.497 60 S N -0.304 115.288 115.700 -0.180 0.000 2.368 60 S HA -0.115 4.336 4.470 -0.033 0.000 0.224 60 S C 0.899 175.434 174.600 -0.108 0.000 1.029 60 S CA 0.357 58.482 58.200 -0.125 0.000 0.988 60 S CB -0.393 62.766 63.200 -0.069 0.000 0.838 60 S HN 0.472 nan 8.310 nan 0.000 0.462 61 Q N 1.179 120.950 119.800 -0.049 0.000 2.364 61 Q HA 0.105 4.425 4.340 -0.033 0.000 0.267 61 Q C 0.991 176.980 176.000 -0.018 0.000 0.999 61 Q CA 0.006 55.826 55.803 0.029 0.000 0.886 61 Q CB 0.792 29.637 28.738 0.179 0.000 1.243 61 Q HN 0.344 nan 8.270 nan 0.000 0.415 62 K N 2.778 123.159 120.400 -0.031 0.000 2.026 62 K HA -0.151 4.150 4.320 -0.033 0.000 0.208 62 K C 1.509 178.048 176.600 -0.101 0.000 1.048 62 K CA 1.171 57.410 56.287 -0.080 0.000 0.929 62 K CB 0.052 32.477 32.500 -0.126 0.000 0.713 62 K HN 0.614 nan 8.250 nan 0.000 0.439 63 L N -0.018 121.124 121.223 -0.135 0.000 2.275 63 L HA -0.055 4.266 4.340 -0.033 0.000 0.215 63 L C 2.466 179.429 176.870 0.155 0.000 1.119 63 L CA 1.055 55.749 54.840 -0.243 0.000 0.790 63 L CB -0.636 41.254 42.059 -0.282 0.000 0.919 63 L HN 0.444 nan 8.230 nan 0.000 0.443 64 G N -0.610 108.339 108.800 0.248 0.000 2.394 64 G HA2 -0.329 3.611 3.960 -0.033 0.000 0.214 64 G HA3 -0.329 3.611 3.960 -0.033 0.000 0.214 64 G C 1.471 176.368 174.900 -0.005 0.000 1.176 64 G CA 0.494 45.646 45.100 0.086 0.000 0.786 64 G HN 0.307 nan 8.290 nan 0.000 0.533 65 Y N 1.396 121.555 120.300 -0.234 0.000 2.128 65 Y HA -0.109 4.421 4.550 -0.035 0.000 0.284 65 Y C 2.543 178.401 175.900 -0.071 0.000 1.154 65 Y CA 1.531 59.419 58.100 -0.353 0.000 1.149 65 Y CB -0.384 37.751 38.460 -0.542 0.000 0.976 65 Y HN 0.108 nan 8.280 nan 0.000 0.505 66 L N -0.621 120.523 121.223 -0.132 0.000 2.046 66 L HA -0.246 4.074 4.340 -0.033 0.000 0.208 66 L C 2.471 179.380 176.870 0.066 0.000 1.077 66 L CA 1.356 56.134 54.840 -0.104 0.000 0.747 66 L CB -0.628 41.398 42.059 -0.056 0.000 0.896 66 L HN 0.299 nan 8.230 nan 0.000 0.432 67 L N -1.588 119.764 121.223 0.215 0.000 2.072 67 L HA -0.195 4.126 4.340 -0.033 0.000 0.205 67 L C 2.489 179.526 176.870 0.278 0.000 1.079 67 L CA 1.076 56.130 54.840 0.356 0.000 0.752 67 L CB -0.477 41.914 42.059 0.554 0.000 0.906 67 L HN 0.124 nan 8.230 nan 0.000 0.436 68 F N 1.530 121.409 119.950 -0.118 0.000 2.134 68 F HA -0.260 4.248 4.527 -0.032 0.000 0.299 68 F C 2.819 178.578 175.800 -0.069 0.000 1.097 68 F CA 1.780 59.554 58.000 -0.376 0.000 1.264 68 F CB -0.074 38.645 39.000 -0.469 0.000 1.001 68 F HN -0.011 nan 8.300 nan 0.000 0.479 69 R N -0.284 120.149 120.500 -0.112 0.000 2.115 69 R HA -0.091 4.230 4.340 -0.033 0.000 0.226 69 R C 1.526 177.791 176.300 -0.058 0.000 1.100 69 R CA 1.651 57.655 56.100 -0.160 0.000 0.980 69 R CB -0.936 29.132 30.300 -0.386 0.000 0.875 69 R HN 0.166 nan 8.270 nan 0.000 0.445 70 D N 0.735 121.151 120.400 0.027 0.000 2.117 70 D HA -0.158 4.463 4.640 -0.033 0.000 0.197 70 D C 1.480 177.894 176.300 0.190 0.000 0.987 70 D CA 1.103 55.175 54.000 0.120 0.000 0.829 70 D CB -0.307 40.603 40.800 0.185 0.000 0.961 70 D HN 0.203 nan 8.370 nan 0.000 0.460 71 F N 1.113 121.092 119.950 0.048 0.000 2.095 71 F HA -0.259 4.247 4.527 -0.035 0.000 0.298 71 F C 2.211 178.020 175.800 0.015 0.000 1.104 71 F CA 1.208 59.226 58.000 0.031 0.000 1.232 71 F CB -0.455 38.548 39.000 0.005 0.000 0.987 71 F HN 0.010 nan 8.300 nan 0.000 0.475 72 C N 0.618 119.796 119.300 -0.204 0.000 2.432 72 C HA -0.149 4.292 4.460 -0.033 0.000 0.277 72 C C 2.816 177.711 174.990 -0.158 0.000 1.249 72 C CA 1.154 60.016 59.018 -0.261 0.000 1.725 72 C CB -1.450 26.174 27.740 -0.194 0.000 2.028 72 C HN 0.520 nan 8.230 nan 0.000 0.477 73 L N 0.418 121.601 121.223 -0.067 0.000 2.023 73 L HA -0.120 4.200 4.340 -0.033 0.000 0.205 73 L C 2.636 179.476 176.870 -0.049 0.000 1.073 73 L CA 1.602 56.427 54.840 -0.025 0.000 0.745 73 L CB -0.585 41.483 42.059 0.014 0.000 0.900 73 L HN 0.322 nan 8.230 nan 0.000 0.435 74 K N -1.310 119.073 120.400 -0.028 0.000 2.062 74 K HA -0.066 4.234 4.320 -0.033 0.000 0.205 74 K C 1.978 178.423 176.600 -0.258 0.000 1.051 74 K CA 1.032 57.249 56.287 -0.116 0.000 0.941 74 K CB -0.036 32.403 32.500 -0.102 0.000 0.719 74 K HN 0.453 nan 8.250 nan 0.000 0.440 75 H N -0.218 118.685 119.070 -0.277 0.000 2.348 75 H HA 0.162 4.698 4.556 -0.032 0.000 0.313 75 H C 0.878 175.994 175.328 -0.353 0.000 1.051 75 H CA -0.247 55.601 56.048 -0.333 0.000 1.420 75 H CB -0.008 29.459 29.762 -0.491 0.000 1.484 75 H HN -0.027 nan 8.280 nan 0.000 0.609 76 L N 1.960 122.944 121.223 -0.399 0.000 2.467 76 L HA -0.071 4.249 4.340 -0.033 0.000 0.270 76 L C 1.454 178.247 176.870 -0.129 0.000 1.205 76 L CA -0.091 54.593 54.840 -0.259 0.000 0.828 76 L CB 0.819 42.706 42.059 -0.288 0.000 1.101 76 L HN 0.322 nan 8.230 nan 0.000 0.479 77 E N 1.221 121.381 120.200 -0.068 0.000 2.065 77 E HA -0.116 4.215 4.350 -0.033 0.000 0.191 77 E C 1.483 178.076 176.600 -0.013 0.000 0.960 77 E CA 1.023 57.402 56.400 -0.035 0.000 0.824 77 E CB -0.006 29.681 29.700 -0.021 0.000 0.793 77 E HN 0.762 nan 8.360 nan 0.000 0.459 78 E N 1.032 121.231 120.200 -0.002 0.000 2.435 78 E HA 0.162 4.493 4.350 -0.033 0.000 0.195 78 E C 1.795 178.417 176.600 0.036 0.000 1.029 78 E CA 0.638 57.049 56.400 0.018 0.000 0.865 78 E CB 0.103 29.811 29.700 0.013 0.000 0.833 78 E HN 0.089 nan 8.360 nan 0.000 0.510 79 A N 2.330 125.162 122.820 0.021 0.000 1.929 79 A HA -0.146 4.154 4.320 -0.033 0.000 0.216 79 A C 2.182 179.805 177.584 0.065 0.000 1.176 79 A CA 1.449 53.511 52.037 0.040 0.000 0.628 79 A CB -0.429 18.566 19.000 -0.009 0.000 0.816 79 A HN 0.223 nan 8.150 nan 0.000 0.444 80 K N 0.129 120.549 120.400 0.032 0.000 2.015 80 K HA -0.167 4.133 4.320 -0.033 0.000 0.216 80 K C -0.866 175.814 176.600 0.134 0.000 1.052 80 K CA 2.116 58.438 56.287 0.058 0.000 0.937 80 K CB -0.858 31.657 32.500 0.025 0.000 0.719 80 K HN 0.402 nan 8.250 nan 0.000 0.446 81 P HA -0.125 nan 4.420 nan 0.000 0.223 81 P C 1.232 178.733 177.300 0.336 0.000 1.151 81 P CA 1.195 64.435 63.100 0.232 0.000 0.787 81 P CB 0.011 31.814 31.700 0.172 0.000 0.788 82 L N -0.981 120.419 121.223 0.294 0.000 2.072 82 L HA -0.077 4.244 4.340 -0.033 0.000 0.205 82 L C 2.683 179.772 176.870 0.364 0.000 1.079 82 L CA 0.971 56.027 54.840 0.361 0.000 0.752 82 L CB -1.061 41.160 42.059 0.269 0.000 0.906 82 L HN -0.193 nan 8.230 nan 0.000 0.436 83 V N -0.040 120.061 119.914 0.313 0.000 2.343 83 V HA -0.257 3.843 4.120 -0.033 0.000 0.247 83 V C 2.367 178.666 176.094 0.343 0.000 1.051 83 V CA 1.751 64.265 62.300 0.356 0.000 1.036 83 V CB -0.499 31.481 31.823 0.262 0.000 0.654 83 V HN 0.446 nan 8.190 nan 0.000 0.451 84 E N -0.569 119.797 120.200 0.276 0.000 2.077 84 E HA -0.223 4.107 4.350 -0.033 0.000 0.193 84 E C 2.143 178.767 176.600 0.039 0.000 0.989 84 E CA 1.396 57.932 56.400 0.227 0.000 0.800 84 E CB -0.227 29.666 29.700 0.322 0.000 0.746 84 E HN 0.520 nan 8.360 nan 0.000 0.452 85 F N 0.830 120.639 119.950 -0.234 0.000 2.069 85 F HA -0.250 4.258 4.527 -0.031 0.000 0.298 85 F C 2.214 177.832 175.800 -0.305 0.000 1.113 85 F CA 1.348 58.958 58.000 -0.649 0.000 1.214 85 F CB -0.990 37.833 39.000 -0.295 0.000 0.978 85 F HN 0.037 nan 8.300 nan 0.000 0.474 86 Y N 1.274 121.597 120.300 0.038 0.000 2.207 86 Y HA -0.218 4.313 4.550 -0.032 0.000 0.287 86 Y C 2.410 178.347 175.900 0.062 0.000 1.156 86 Y CA 2.170 60.288 58.100 0.031 0.000 1.182 86 Y CB -0.325 38.260 38.460 0.209 0.000 0.979 86 Y HN 0.097 nan 8.280 nan 0.000 0.521 87 E N 0.155 120.464 120.200 0.182 0.000 2.015 87 E HA -0.193 4.138 4.350 -0.033 0.000 0.191 87 E C 2.075 178.659 176.600 -0.027 0.000 0.991 87 E CA 1.392 57.860 56.400 0.114 0.000 0.802 87 E CB -0.220 29.590 29.700 0.183 0.000 0.759 87 E HN 0.584 nan 8.360 nan 0.000 0.447 88 E N 0.614 120.769 120.200 -0.074 0.000 2.118 88 E HA -0.145 4.185 4.350 -0.033 0.000 0.195 88 E C 2.304 178.831 176.600 -0.121 0.000 0.992 88 E CA 0.564 56.903 56.400 -0.102 0.000 0.804 88 E CB -0.236 29.341 29.700 -0.204 0.000 0.741 88 E HN 0.332 nan 8.360 nan 0.000 0.458 89 I N 1.007 121.445 120.570 -0.220 0.000 2.202 89 I HA -0.243 3.907 4.170 -0.033 0.000 0.242 89 I C 2.473 178.552 176.117 -0.063 0.000 1.091 89 I CA 0.971 62.152 61.300 -0.198 0.000 1.368 89 I CB -0.186 37.618 38.000 -0.327 0.000 1.058 89 I HN -0.061 nan 8.210 nan 0.000 0.410 90 K N 0.910 121.184 120.400 -0.210 0.000 2.152 90 K HA -0.156 4.144 4.320 -0.033 0.000 0.206 90 K C 2.048 178.613 176.600 -0.057 0.000 1.048 90 K CA 1.161 57.337 56.287 -0.186 0.000 0.933 90 K CB -0.158 32.165 32.500 -0.295 0.000 0.721 90 K HN 0.279 nan 8.250 nan 0.000 0.447 91 K N -0.090 120.300 120.400 -0.015 0.000 2.057 91 K HA -0.156 4.145 4.320 -0.033 0.000 0.206 91 K C 2.129 178.764 176.600 0.058 0.000 1.050 91 K CA 0.920 57.220 56.287 0.021 0.000 0.935 91 K CB -0.602 31.920 32.500 0.036 0.000 0.715 91 K HN 0.219 nan 8.250 nan 0.000 0.439 92 Y N 2.781 123.071 120.300 -0.016 0.000 2.128 92 Y HA -0.249 4.281 4.550 -0.033 0.000 0.284 92 Y C 2.004 177.929 175.900 0.042 0.000 1.154 92 Y CA 1.824 59.949 58.100 0.042 0.000 1.149 92 Y CB -0.205 38.320 38.460 0.109 0.000 0.976 92 Y HN 0.154 nan 8.280 nan 0.000 0.505 93 E N 0.073 120.276 120.200 0.006 0.000 2.097 93 E HA -0.252 4.078 4.350 -0.033 0.000 0.196 93 E C 1.747 178.262 176.600 -0.141 0.000 1.000 93 E CA 1.817 58.161 56.400 -0.093 0.000 0.804 93 E CB -0.169 29.525 29.700 -0.009 0.000 0.740 93 E HN 0.497 nan 8.360 nan 0.000 0.454 94 K N 0.229 120.574 120.400 -0.093 0.000 2.444 94 K HA 0.137 4.437 4.320 -0.033 0.000 0.193 94 K C 0.176 176.729 176.600 -0.078 0.000 1.024 94 K CA -0.132 56.114 56.287 -0.068 0.000 1.077 94 K CB 0.272 32.750 32.500 -0.036 0.000 0.833 94 K HN 0.031 nan 8.250 nan 0.000 0.517 95 L N 1.581 122.729 121.223 -0.125 0.000 2.453 95 L HA -0.029 4.292 4.340 -0.033 0.000 0.272 95 L C 1.247 178.050 176.870 -0.112 0.000 1.182 95 L CA 0.226 54.999 54.840 -0.111 0.000 0.858 95 L CB 0.679 42.656 42.059 -0.138 0.000 1.120 95 L HN 0.247 nan 8.230 nan 0.000 0.474 96 E N 0.937 121.095 120.200 -0.071 0.000 2.038 96 E HA -0.026 4.304 4.350 -0.033 0.000 0.190 96 E C 0.522 177.090 176.600 -0.054 0.000 0.967 96 E CA 0.788 57.153 56.400 -0.059 0.000 0.816 96 E CB 0.094 29.764 29.700 -0.051 0.000 0.784 96 E HN 0.785 nan 8.360 nan 0.000 0.456 97 T N -0.812 113.716 114.554 -0.043 0.000 2.868 97 T HA 0.094 4.424 4.350 -0.033 0.000 0.292 97 T C 0.895 175.580 174.700 -0.025 0.000 1.028 97 T CA -0.496 61.587 62.100 -0.028 0.000 1.059 97 T CB 1.964 70.820 68.868 -0.019 0.000 0.991 97 T HN 0.074 nan 8.240 nan 0.000 0.531 98 E N 0.307 120.501 120.200 -0.011 0.000 2.107 98 E HA -0.156 4.175 4.350 -0.033 0.000 0.191 98 E C 1.908 178.520 176.600 0.020 0.000 0.982 98 E CA 0.801 57.204 56.400 0.004 0.000 0.809 98 E CB -0.009 29.698 29.700 0.011 0.000 0.756 98 E HN 0.897 nan 8.360 nan 0.000 0.459 99 E N 0.379 120.588 120.200 0.015 0.000 2.160 99 E HA -0.227 4.103 4.350 -0.033 0.000 0.195 99 E C 1.783 178.402 176.600 0.030 0.000 0.991 99 E CA 1.288 57.700 56.400 0.020 0.000 0.810 99 E CB 0.155 29.862 29.700 0.012 0.000 0.742 99 E HN 0.319 nan 8.360 nan 0.000 0.466 100 E N -0.216 119.999 120.200 0.024 0.000 2.028 100 E HA -0.137 4.194 4.350 -0.033 0.000 0.190 100 E C 2.219 178.863 176.600 0.074 0.000 0.984 100 E CA 0.707 57.129 56.400 0.036 0.000 0.800 100 E CB 0.018 29.726 29.700 0.013 0.000 0.758 100 E HN 0.082 nan 8.360 nan 0.000 0.448 101 R N 0.298 120.835 120.500 0.061 0.000 2.152 101 R HA -0.139 4.181 4.340 -0.033 0.000 0.232 101 R C 2.237 178.690 176.300 0.256 0.000 1.117 101 R CA 0.601 56.790 56.100 0.148 0.000 0.981 101 R CB -0.148 30.146 30.300 -0.009 0.000 0.870 101 R HN 0.096 nan 8.270 nan 0.000 0.451 102 L N -0.174 121.135 121.223 0.143 0.000 2.072 102 L HA -0.105 4.215 4.340 -0.033 0.000 0.205 102 L C 1.944 178.879 176.870 0.109 0.000 1.079 102 L CA 1.468 56.377 54.840 0.115 0.000 0.752 102 L CB -0.273 41.825 42.059 0.064 0.000 0.906 102 L HN -0.073 nan 8.230 nan 0.000 0.436 103 V N -1.334 118.638 119.914 0.097 0.000 2.295 103 V HA -0.361 3.739 4.120 -0.033 0.000 0.246 103 V C 2.726 178.891 176.094 0.119 0.000 1.049 103 V CA 1.851 64.202 62.300 0.086 0.000 1.024 103 V CB -0.741 31.122 31.823 0.067 0.000 0.648 103 V HN 0.737 nan 8.190 nan 0.000 0.447 104 C N 0.879 120.281 119.300 0.169 0.000 2.446 104 C HA -0.120 4.320 4.460 -0.033 0.000 0.277 104 C C 3.389 178.521 174.990 0.236 0.000 1.275 104 C CA 1.323 60.468 59.018 0.211 0.000 1.727 104 C CB -1.070 26.846 27.740 0.293 0.000 2.010 104 C HN 0.765 nan 8.230 nan 0.000 0.486 105 S N 0.667 116.542 115.700 0.293 0.000 2.400 105 S HA -0.278 4.173 4.470 -0.033 0.000 0.232 105 S C 2.071 176.830 174.600 0.265 0.000 1.025 105 S CA 1.745 60.110 58.200 0.276 0.000 0.993 105 S CB -0.771 62.531 63.200 0.169 0.000 0.808 105 S HN 0.812 nan 8.310 nan 0.000 0.478 106 R N 1.241 121.839 120.500 0.163 0.000 2.057 106 R HA -0.031 4.289 4.340 -0.033 0.000 0.229 106 R C 2.377 178.778 176.300 0.169 0.000 1.136 106 R CA 1.631 57.808 56.100 0.128 0.000 0.952 106 R CB -0.332 30.002 30.300 0.057 0.000 0.848 106 R HN 0.573 nan 8.270 nan 0.000 0.430 107 E N 0.356 120.632 120.200 0.126 0.000 2.085 107 E HA -0.214 4.117 4.350 -0.033 0.000 0.194 107 E C 2.030 178.689 176.600 0.100 0.000 0.994 107 E CA 1.671 58.128 56.400 0.095 0.000 0.801 107 E CB -0.139 29.609 29.700 0.080 0.000 0.743 107 E HN 0.410 nan 8.360 nan 0.000 0.453 108 I N 0.296 120.924 120.570 0.098 0.000 2.163 108 I HA -0.280 3.870 4.170 -0.033 0.000 0.243 108 I C 2.265 178.389 176.117 0.012 0.000 1.085 108 I CA 1.163 62.465 61.300 0.003 0.000 1.347 108 I CB -0.268 37.531 38.000 -0.334 0.000 1.044 108 I HN 0.105 nan 8.210 nan 0.000 0.408 109 F N 1.906 121.861 119.950 0.008 0.000 2.051 109 F HA -0.298 4.210 4.527 -0.032 0.000 0.296 109 F C 2.322 178.086 175.800 -0.060 0.000 1.122 109 F CA 1.917 59.929 58.000 0.019 0.000 1.201 109 F CB -0.232 38.828 39.000 0.101 0.000 0.978 109 F HN 0.065 nan 8.300 nan 0.000 0.472 110 D N -0.509 120.066 120.400 0.293 0.000 2.149 110 D HA -0.145 4.476 4.640 -0.033 0.000 0.198 110 D C 2.180 178.439 176.300 -0.068 0.000 0.990 110 D CA 1.933 56.016 54.000 0.137 0.000 0.839 110 D CB -0.267 40.600 40.800 0.111 0.000 0.948 110 D HN 0.343 nan 8.370 nan 0.000 0.460 111 T N -0.939 113.531 114.554 -0.140 0.000 2.901 111 T HA -0.033 4.297 4.350 -0.033 0.000 0.252 111 T C 1.722 176.102 174.700 -0.532 0.000 1.035 111 T CA 0.582 62.480 62.100 -0.337 0.000 1.142 111 T CB -0.229 68.381 68.868 -0.429 0.000 0.869 111 T HN 0.163 nan 8.240 nan 0.000 0.442 112 Y N 0.132 120.145 120.300 -0.479 0.000 2.436 112 Y HA 0.391 4.921 4.550 -0.033 0.000 0.288 112 Y C 1.955 177.474 175.900 -0.636 0.000 1.112 112 Y CA 0.097 57.754 58.100 -0.737 0.000 1.220 112 Y CB -0.020 37.485 38.460 -1.592 0.000 1.073 112 Y HN 0.134 nan 8.280 nan 0.000 0.552 113 I N -1.602 118.631 120.570 -0.563 0.000 2.834 113 I HA -0.152 3.998 4.170 -0.033 0.000 0.239 113 I C 2.094 177.776 176.117 -0.724 0.000 1.073 113 I CA 0.559 61.387 61.300 -0.787 0.000 1.459 113 I CB -0.194 37.181 38.000 -1.042 0.000 1.288 113 I HN 0.118 nan 8.210 nan 0.000 0.455 114 M N 1.310 120.539 119.600 -0.618 0.000 2.086 114 M HA -0.198 4.263 4.480 -0.033 0.000 0.261 114 M C 2.186 178.380 176.300 -0.177 0.000 1.067 114 M CA 1.934 57.055 55.300 -0.297 0.000 1.116 114 M CB -0.423 32.169 32.600 -0.013 0.000 1.348 114 M HN -0.045 nan 8.290 nan 0.000 0.407 115 K N -0.463 119.836 120.400 -0.168 0.000 2.063 115 K HA -0.186 4.114 4.320 -0.033 0.000 0.208 115 K C 1.946 178.491 176.600 -0.092 0.000 1.048 115 K CA 1.827 58.043 56.287 -0.118 0.000 0.928 115 K CB -0.145 32.268 32.500 -0.146 0.000 0.713 115 K HN 0.477 nan 8.250 nan 0.000 0.442 116 E N 0.096 120.238 120.200 -0.096 0.000 2.158 116 E HA -0.148 4.182 4.350 -0.033 0.000 0.191 116 E C 1.937 178.555 176.600 0.030 0.000 0.982 116 E CA 0.532 56.939 56.400 0.012 0.000 0.823 116 E CB 0.079 29.873 29.700 0.156 0.000 0.766 116 E HN 0.167 nan 8.360 nan 0.000 0.468 117 L N 0.945 122.109 121.223 -0.098 0.000 2.093 117 L HA -0.123 4.197 4.340 -0.033 0.000 0.208 117 L C 2.064 178.926 176.870 -0.012 0.000 1.085 117 L CA 1.219 56.017 54.840 -0.070 0.000 0.755 117 L CB -0.215 41.703 42.059 -0.235 0.000 0.904 117 L HN 0.109 nan 8.230 nan 0.000 0.435 118 L N -0.697 120.509 121.223 -0.028 0.000 2.042 118 L HA -0.207 4.114 4.340 -0.033 0.000 0.210 118 L C 2.309 179.184 176.870 0.009 0.000 1.076 118 L CA 1.378 56.216 54.840 -0.003 0.000 0.749 118 L CB -0.675 41.379 42.059 -0.009 0.000 0.893 118 L HN 0.362 nan 8.230 nan 0.000 0.432 119 A N -2.126 120.700 122.820 0.010 0.000 2.251 119 A HA 0.045 4.345 4.320 -0.033 0.000 0.209 119 A C 1.426 179.030 177.584 0.034 0.000 1.187 119 A CA 0.461 52.509 52.037 0.018 0.000 0.823 119 A CB -0.526 18.480 19.000 0.010 0.000 0.846 119 A HN 0.657 nan 8.150 nan 0.000 0.486 120 C N -0.639 118.692 119.300 0.052 0.000 4.392 120 C HA -0.161 4.279 4.460 -0.033 0.000 0.280 120 C C 1.535 176.574 174.990 0.081 0.000 1.381 120 C CA 0.750 59.810 59.018 0.071 0.000 1.871 120 C CB -3.186 24.584 27.740 0.049 0.000 1.323 120 C HN 1.026 nan 8.230 nan 0.000 0.772 121 S N -1.706 114.049 115.700 0.091 0.000 2.552 121 S HA 0.304 4.754 4.470 -0.033 0.000 0.246 121 S C -0.295 174.395 174.600 0.151 0.000 1.019 121 S CA 0.096 58.348 58.200 0.086 0.000 1.045 121 S CB -0.310 62.924 63.200 0.057 0.000 0.784 121 S HN 0.772 nan 8.310 nan 0.000 0.453 122 H N 3.065 122.188 119.070 0.089 0.000 2.690 122 H HA 0.439 4.977 4.556 -0.030 0.000 0.280 122 H C -2.631 172.798 175.328 0.169 0.000 1.138 122 H CA -1.658 54.506 56.048 0.193 0.000 1.241 122 H CB 1.172 31.061 29.762 0.210 0.000 1.394 122 H HN 0.149 nan 8.280 nan 0.000 0.489 123 P HA 0.187 nan 4.420 nan 0.000 0.219 123 P C -1.246 175.605 177.300 -0.748 0.000 1.832 123 P CA 0.054 62.925 63.100 -0.383 0.000 1.014 123 P CB -0.484 30.976 31.700 -0.400 0.000 1.939 124 F N -0.522 119.349 119.950 -0.132 0.000 2.643 124 F HA 0.353 4.860 4.527 -0.033 0.000 0.314 124 F C 0.901 176.697 175.800 -0.008 0.000 1.096 124 F CA -0.798 57.150 58.000 -0.087 0.000 0.953 124 F CB 1.383 40.338 39.000 -0.075 0.000 1.345 124 F HN -0.103 nan 8.300 nan 0.000 0.468 125 S N 0.384 116.177 115.700 0.156 0.000 2.593 125 S HA 0.200 4.650 4.470 -0.033 0.000 0.269 125 S C 0.921 175.582 174.600 0.101 0.000 1.334 125 S CA -0.528 57.719 58.200 0.078 0.000 1.015 125 S CB 1.254 64.464 63.200 0.016 0.000 0.912 125 S HN 0.820 nan 8.310 nan 0.000 0.541 126 K N 0.872 121.325 120.400 0.089 0.000 2.148 126 K HA -0.098 4.202 4.320 -0.033 0.000 0.204 126 K C 2.394 179.042 176.600 0.081 0.000 1.050 126 K CA 1.210 57.556 56.287 0.098 0.000 0.942 126 K CB -0.500 32.048 32.500 0.079 0.000 0.724 126 K HN 0.687 nan 8.250 nan 0.000 0.446 127 S N 0.272 116.002 115.700 0.050 0.000 2.353 127 S HA -0.208 4.243 4.470 -0.033 0.000 0.222 127 S C 1.994 176.619 174.600 0.041 0.000 1.035 127 S CA 1.570 59.795 58.200 0.043 0.000 1.025 127 S CB -0.332 62.875 63.200 0.011 0.000 0.902 127 S HN 0.444 nan 8.310 nan 0.000 0.440 128 A N 1.150 123.937 122.820 -0.056 0.000 1.902 128 A HA 0.021 4.322 4.320 -0.033 0.000 0.217 128 A C 2.170 179.733 177.584 -0.036 0.000 1.181 128 A CA 1.585 53.498 52.037 -0.207 0.000 0.623 128 A CB -0.837 17.800 19.000 -0.604 0.000 0.818 128 A HN 0.637 nan 8.150 nan 0.000 0.443 129 I N -0.400 120.216 120.570 0.077 0.000 2.142 129 I HA -0.277 3.873 4.170 -0.033 0.000 0.240 129 I C 2.521 178.797 176.117 0.265 0.000 1.078 129 I CA 1.768 63.234 61.300 0.276 0.000 1.343 129 I CB -0.477 37.673 38.000 0.251 0.000 1.046 129 I HN 0.402 nan 8.210 nan 0.000 0.405 130 E N -0.329 119.985 120.200 0.190 0.000 2.110 130 E HA -0.276 4.054 4.350 -0.033 0.000 0.193 130 E C 2.136 178.845 176.600 0.182 0.000 0.988 130 E CA 1.032 57.531 56.400 0.166 0.000 0.804 130 E CB -0.292 29.480 29.700 0.120 0.000 0.745 130 E HN 0.553 nan 8.360 nan 0.000 0.458 131 H N 0.692 119.827 119.070 0.109 0.000 2.352 131 H HA -0.112 4.427 4.556 -0.029 0.000 0.299 131 H C 2.014 177.446 175.328 0.173 0.000 1.097 131 H CA 1.547 57.670 56.048 0.124 0.000 1.311 131 H CB 0.113 29.904 29.762 0.048 0.000 1.377 131 H HN 0.016 nan 8.280 nan 0.000 0.504 132 V N 1.269 121.331 119.914 0.247 0.000 2.323 132 V HA -0.218 3.882 4.120 -0.033 0.000 0.244 132 V C 2.708 178.885 176.094 0.138 0.000 1.041 132 V CA 1.742 64.140 62.300 0.164 0.000 1.025 132 V CB -0.533 31.502 31.823 0.353 0.000 0.656 132 V HN 0.401 nan 8.190 nan 0.000 0.451 133 Q N 0.304 120.234 119.800 0.217 0.000 2.061 133 Q HA -0.183 4.137 4.340 -0.033 0.000 0.204 133 Q C 2.399 178.415 176.000 0.026 0.000 0.984 133 Q CA 1.848 57.715 55.803 0.107 0.000 0.846 133 Q CB -0.705 28.127 28.738 0.157 0.000 0.902 133 Q HN 0.708 nan 8.270 nan 0.000 0.421 134 G N -0.104 108.717 108.800 0.035 0.000 2.503 134 G HA2 -0.304 3.637 3.960 -0.033 0.000 0.221 134 G HA3 -0.304 3.637 3.960 -0.033 0.000 0.221 134 G C 0.770 175.598 174.900 -0.120 0.000 1.131 134 G CA 1.539 46.616 45.100 -0.038 0.000 0.756 134 G HN 0.360 nan 8.290 nan 0.000 0.572 135 H N -0.362 118.601 119.070 -0.177 0.000 2.306 135 H HA 0.241 4.778 4.556 -0.033 0.000 0.307 135 H C 2.694 177.945 175.328 -0.129 0.000 1.061 135 H CA 0.840 56.786 56.048 -0.171 0.000 1.359 135 H CB -0.324 29.301 29.762 -0.229 0.000 1.407 135 H HN 0.198 nan 8.280 nan 0.000 0.517 136 L N -0.117 121.101 121.223 -0.010 0.000 2.079 136 L HA -0.183 4.138 4.340 -0.033 0.000 0.210 136 L C 2.220 179.034 176.870 -0.093 0.000 1.081 136 L CA 0.675 55.466 54.840 -0.080 0.000 0.752 136 L CB -0.388 41.564 42.059 -0.177 0.000 0.896 136 L HN 0.160 nan 8.230 nan 0.000 0.433 137 V N -0.110 119.749 119.914 -0.090 0.000 2.295 137 V HA -0.288 3.812 4.120 -0.033 0.000 0.246 137 V C 1.970 178.023 176.094 -0.068 0.000 1.049 137 V CA 1.765 64.017 62.300 -0.080 0.000 1.024 137 V CB -0.503 31.281 31.823 -0.064 0.000 0.648 137 V HN 0.430 nan 8.190 nan 0.000 0.447 138 K N -0.123 120.232 120.400 -0.075 0.000 2.591 138 K HA 0.050 4.350 4.320 -0.033 0.000 0.197 138 K C 0.700 177.268 176.600 -0.053 0.000 1.026 138 K CA 0.028 56.271 56.287 -0.073 0.000 1.127 138 K CB -0.156 32.277 32.500 -0.111 0.000 0.871 138 K HN 0.443 nan 8.250 nan 0.000 0.507 139 K N 0.360 120.734 120.400 -0.044 0.000 3.349 139 K HA -0.255 4.045 4.320 -0.033 0.000 0.310 139 K C -0.221 176.377 176.600 -0.004 0.000 1.267 139 K CA 1.192 57.464 56.287 -0.025 0.000 0.920 139 K CB -1.520 30.967 32.500 -0.021 0.000 1.240 139 K HN 0.511 nan 8.250 nan 0.000 0.453 140 Q N 0.505 120.306 119.800 0.002 0.000 2.241 140 Q HA 0.450 4.771 4.340 -0.033 0.000 0.254 140 Q C 0.039 176.087 176.000 0.079 0.000 0.917 140 Q CA -0.653 55.171 55.803 0.035 0.000 0.919 140 Q CB 1.884 30.635 28.738 0.022 0.000 1.237 140 Q HN 0.152 nan 8.270 nan 0.000 0.434 141 V N -0.724 119.245 119.914 0.092 0.000 2.361 141 V HA 0.398 4.499 4.120 -0.033 0.000 0.252 141 V C -2.727 173.457 176.094 0.150 0.000 0.986 141 V CA -2.213 60.173 62.300 0.143 0.000 1.033 141 V CB 0.058 31.994 31.823 0.189 0.000 1.282 141 V HN 0.616 nan 8.190 nan 0.000 0.514 142 P HA 0.222 nan 4.420 nan 0.000 0.266 142 P C -2.072 175.299 177.300 0.118 0.000 1.195 142 P CA -0.962 62.192 63.100 0.089 0.000 0.768 142 P CB 0.357 32.102 31.700 0.076 0.000 0.838 143 P HA -0.145 nan 4.420 nan 0.000 0.222 143 P C 0.530 177.911 177.300 0.136 0.000 1.147 143 P CA 1.408 64.461 63.100 -0.078 0.000 0.790 143 P CB -0.141 31.485 31.700 -0.123 0.000 0.780 144 D N -1.077 119.393 120.400 0.115 0.000 2.395 144 D HA -0.007 4.613 4.640 -0.033 0.000 0.226 144 D C 1.522 177.874 176.300 0.087 0.000 1.146 144 D CA -0.325 53.740 54.000 0.108 0.000 0.830 144 D CB -0.643 40.183 40.800 0.044 0.000 0.958 144 D HN 0.027 nan 8.370 nan 0.000 0.501 145 L N -0.002 121.280 121.223 0.100 0.000 2.013 145 L HA -0.100 4.220 4.340 -0.033 0.000 0.212 145 L C 1.197 177.929 176.870 -0.231 0.000 1.073 145 L CA 1.767 56.490 54.840 -0.194 0.000 0.753 145 L CB -0.778 41.046 42.059 -0.392 0.000 0.890 145 L HN -0.060 nan 8.230 nan 0.000 0.432 146 F N -0.702 119.254 119.950 0.009 0.000 2.693 146 F HA 0.131 4.637 4.527 -0.035 0.000 0.303 146 F C 2.167 177.955 175.800 -0.020 0.000 1.143 146 F CA 0.273 58.268 58.000 -0.009 0.000 1.389 146 F CB -0.587 38.322 39.000 -0.151 0.000 1.060 146 F HN 0.244 nan 8.300 nan 0.000 0.535 147 Q N 1.792 121.647 119.800 0.091 0.000 2.084 147 Q HA -0.124 4.197 4.340 -0.033 0.000 0.202 147 Q C -0.802 175.175 176.000 -0.039 0.000 0.978 147 Q CA 1.979 57.794 55.803 0.021 0.000 0.844 147 Q CB -1.326 27.408 28.738 -0.006 0.000 0.898 147 Q HN 0.164 nan 8.270 nan 0.000 0.426 148 P HA -0.131 nan 4.420 nan 0.000 0.218 148 P C 0.513 177.720 177.300 -0.155 0.000 1.149 148 P CA 1.146 64.123 63.100 -0.205 0.000 0.817 148 P CB -0.179 31.278 31.700 -0.405 0.000 0.785 149 Y N -0.660 119.562 120.300 -0.130 0.000 2.200 149 Y HA -0.132 4.401 4.550 -0.028 0.000 0.290 149 Y C 2.336 178.102 175.900 -0.223 0.000 1.137 149 Y CA 1.067 59.010 58.100 -0.262 0.000 1.163 149 Y CB -1.040 37.134 38.460 -0.476 0.000 0.988 149 Y HN -0.143 nan 8.280 nan 0.000 0.518 150 I N 0.013 120.588 120.570 0.009 0.000 2.151 150 I HA -0.383 3.767 4.170 -0.033 0.000 0.243 150 I C 2.168 178.347 176.117 0.104 0.000 1.080 150 I CA 1.791 63.143 61.300 0.086 0.000 1.339 150 I CB -0.396 37.664 38.000 0.101 0.000 1.039 150 I HN 0.316 nan 8.210 nan 0.000 0.409 151 E N 0.434 120.659 120.200 0.043 0.000 2.085 151 E HA -0.251 4.080 4.350 -0.033 0.000 0.194 151 E C 2.005 178.617 176.600 0.019 0.000 0.994 151 E CA 1.313 57.722 56.400 0.016 0.000 0.801 151 E CB -0.143 29.545 29.700 -0.020 0.000 0.743 151 E HN 0.562 nan 8.360 nan 0.000 0.453 152 E N 0.248 120.484 120.200 0.060 0.000 2.347 152 E HA -0.085 4.245 4.350 -0.033 0.000 0.196 152 E C 1.980 178.718 176.600 0.231 0.000 1.008 152 E CA 0.340 56.823 56.400 0.138 0.000 0.852 152 E CB 0.045 29.901 29.700 0.261 0.000 0.783 152 E HN 0.321 nan 8.360 nan 0.000 0.505 153 I N 0.516 121.242 120.570 0.260 0.000 2.546 153 I HA -0.251 3.899 4.170 -0.033 0.000 0.255 153 I C 2.206 178.316 176.117 -0.011 0.000 1.163 153 I CA 0.408 61.842 61.300 0.224 0.000 1.457 153 I CB -0.139 37.994 38.000 0.223 0.000 1.092 153 I HN 0.210 nan 8.210 nan 0.000 0.434 154 C N 0.289 119.533 119.300 -0.092 0.000 2.462 154 C HA -0.161 4.279 4.460 -0.033 0.000 0.278 154 C C 2.786 177.553 174.990 -0.372 0.000 1.253 154 C CA 0.614 59.459 59.018 -0.287 0.000 1.713 154 C CB -1.133 26.526 27.740 -0.135 0.000 2.049 154 C HN 0.496 nan 8.230 nan 0.000 0.477 155 Q N 1.061 120.731 119.800 -0.216 0.000 2.156 155 Q HA -0.232 4.089 4.340 -0.033 0.000 0.211 155 Q C 1.925 177.788 176.000 -0.228 0.000 0.995 155 Q CA 1.929 57.607 55.803 -0.208 0.000 0.877 155 Q CB -0.269 28.388 28.738 -0.135 0.000 0.920 155 Q HN 0.665 nan 8.270 nan 0.000 0.416 156 N N 0.002 118.582 118.700 -0.200 0.000 2.188 156 N HA -0.078 4.642 4.740 -0.033 0.000 0.184 156 N C 1.591 177.007 175.510 -0.157 0.000 1.018 156 N CA 0.991 53.936 53.050 -0.174 0.000 0.858 156 N CB -0.024 38.363 38.487 -0.167 0.000 0.989 156 N HN 0.260 nan 8.380 nan 0.000 0.426 157 L N 0.016 121.099 121.223 -0.234 0.000 2.446 157 L HA 0.148 4.468 4.340 -0.033 0.000 0.219 157 L C 2.317 178.868 176.870 -0.531 0.000 1.116 157 L CA 0.198 54.905 54.840 -0.221 0.000 0.844 157 L CB -0.023 41.954 42.059 -0.137 0.000 0.970 157 L HN 0.019 nan 8.230 nan 0.000 0.457 158 R N 0.145 120.181 120.500 -0.773 0.000 2.153 158 R HA -0.000 4.320 4.340 -0.033 0.000 0.218 158 R C 1.763 177.868 176.300 -0.325 0.000 1.072 158 R CA 0.830 56.392 56.100 -0.897 0.000 0.990 158 R CB 0.013 29.871 30.300 -0.737 0.000 0.889 158 R HN 0.350 nan 8.270 nan 0.000 0.452 159 G N -0.119 108.572 108.800 -0.181 0.000 3.197 159 G HA2 -0.128 3.812 3.960 -0.033 0.000 0.167 159 G HA3 -0.128 3.812 3.960 -0.033 0.000 0.167 159 G C 0.454 175.381 174.900 0.045 0.000 1.914 159 G CA 0.266 45.333 45.100 -0.054 0.000 0.956 159 G HN 0.137 nan 8.290 nan 0.000 0.480 160 D N -0.261 120.159 120.400 0.034 0.000 2.123 160 D HA -0.131 4.489 4.640 -0.033 0.000 0.196 160 D C 2.756 179.127 176.300 0.119 0.000 0.992 160 D CA 1.122 55.161 54.000 0.064 0.000 0.833 160 D CB -0.202 40.623 40.800 0.042 0.000 0.954 160 D HN 0.036 nan 8.370 nan 0.000 0.455 161 V N 1.062 121.059 119.914 0.138 0.000 2.392 161 V HA -0.244 3.857 4.120 -0.033 0.000 0.249 161 V C 2.166 178.481 176.094 0.368 0.000 1.059 161 V CA 1.304 63.744 62.300 0.233 0.000 1.051 161 V CB -0.580 31.367 31.823 0.206 0.000 0.658 161 V HN 0.105 nan 8.190 nan 0.000 0.455 162 F N 0.756 120.825 119.950 0.198 0.000 2.186 162 F HA -0.138 4.373 4.527 -0.026 0.000 0.299 162 F C 2.529 178.452 175.800 0.205 0.000 1.090 162 F CA 1.552 59.727 58.000 0.291 0.000 1.307 162 F CB -0.231 38.831 39.000 0.104 0.000 1.019 162 F HN 0.096 nan 8.300 nan 0.000 0.489 163 Q N 0.779 120.617 119.800 0.063 0.000 2.119 163 Q HA -0.175 4.146 4.340 -0.033 0.000 0.201 163 Q C 2.192 178.109 176.000 -0.139 0.000 0.972 163 Q CA 1.524 57.269 55.803 -0.097 0.000 0.847 163 Q CB -0.487 28.257 28.738 0.009 0.000 0.903 163 Q HN 0.479 nan 8.270 nan 0.000 0.433 164 K N -0.125 120.268 120.400 -0.012 0.000 2.147 164 K HA -0.121 4.179 4.320 -0.033 0.000 0.205 164 K C 1.936 178.376 176.600 -0.267 0.000 1.049 164 K CA 1.005 57.300 56.287 0.013 0.000 0.936 164 K CB -0.227 32.416 32.500 0.239 0.000 0.722 164 K HN 0.114 nan 8.250 nan 0.000 0.446 165 F N 1.796 121.404 119.950 -0.571 0.000 2.146 165 F HA -0.151 4.356 4.527 -0.034 0.000 0.298 165 F C 1.793 177.194 175.800 -0.665 0.000 1.096 165 F CA 1.026 58.395 58.000 -1.052 0.000 1.275 165 F CB -0.069 38.603 39.000 -0.546 0.000 1.008 165 F HN -0.159 nan 8.300 nan 0.000 0.480 166 I N 1.053 121.116 120.570 -0.844 0.000 2.264 166 I HA -0.270 3.881 4.170 -0.033 0.000 0.248 166 I C 2.221 177.976 176.117 -0.603 0.000 1.111 166 I CA 1.560 62.249 61.300 -1.019 0.000 1.382 166 I CB -1.417 36.006 38.000 -0.961 0.000 1.060 166 I HN 0.352 nan 8.210 nan 0.000 0.418 167 E N 0.639 120.588 120.200 -0.418 0.000 2.204 167 E HA -0.099 4.231 4.350 -0.033 0.000 0.194 167 E C 1.252 177.729 176.600 -0.205 0.000 0.989 167 E CA 0.594 56.857 56.400 -0.228 0.000 0.824 167 E CB 0.058 29.679 29.700 -0.132 0.000 0.756 167 E HN 0.520 nan 8.360 nan 0.000 0.477 168 S N 0.570 116.049 115.700 -0.368 0.000 2.634 168 S HA 0.024 4.474 4.470 -0.033 0.000 0.261 168 S C 0.589 175.068 174.600 -0.203 0.000 1.271 168 S CA -0.660 57.368 58.200 -0.286 0.000 0.985 168 S CB 1.076 63.962 63.200 -0.523 0.000 0.968 168 S HN -0.150 nan 8.310 nan 0.000 0.568 169 D N 0.383 120.731 120.400 -0.085 0.000 2.264 169 D HA 0.013 4.633 4.640 -0.033 0.000 0.208 169 D C 1.622 177.914 176.300 -0.012 0.000 0.966 169 D CA 0.865 54.855 54.000 -0.016 0.000 0.864 169 D CB -0.019 40.812 40.800 0.052 0.000 0.933 169 D HN 0.458 nan 8.370 nan 0.000 0.499 170 K N -0.095 120.275 120.400 -0.049 0.000 2.155 170 K HA -0.059 4.241 4.320 -0.033 0.000 0.203 170 K C 1.880 178.509 176.600 0.049 0.000 1.052 170 K CA 0.221 56.568 56.287 0.100 0.000 0.948 170 K CB -0.339 32.331 32.500 0.283 0.000 0.728 170 K HN 0.224 nan 8.250 nan 0.000 0.448 171 F N 2.778 122.390 119.950 -0.564 0.000 2.186 171 F HA -0.154 4.355 4.527 -0.029 0.000 0.299 171 F C 1.978 177.754 175.800 -0.040 0.000 1.090 171 F CA 1.359 59.059 58.000 -0.501 0.000 1.307 171 F CB -0.473 38.002 39.000 -0.875 0.000 1.019 171 F HN -0.067 nan 8.300 nan 0.000 0.489 172 T N 0.410 114.874 114.554 -0.150 0.000 2.684 172 T HA -0.269 4.061 4.350 -0.033 0.000 0.267 172 T C 1.969 176.617 174.700 -0.087 0.000 1.036 172 T CA 1.765 63.782 62.100 -0.138 0.000 1.148 172 T CB -0.393 68.456 68.868 -0.032 0.000 0.863 172 T HN 0.105 nan 8.240 nan 0.000 0.436 173 R N 0.824 121.344 120.500 0.034 0.000 2.096 173 R HA 0.024 4.344 4.340 -0.033 0.000 0.235 173 R C 1.962 178.428 176.300 0.276 0.000 1.127 173 R CA 1.231 57.417 56.100 0.144 0.000 0.968 173 R CB -1.189 29.250 30.300 0.232 0.000 0.861 173 R HN 0.484 nan 8.270 nan 0.000 0.440 174 F N -0.154 119.878 119.950 0.137 0.000 2.134 174 F HA -0.241 4.268 4.527 -0.029 0.000 0.299 174 F C 1.984 177.814 175.800 0.050 0.000 1.097 174 F CA 1.741 59.858 58.000 0.196 0.000 1.264 174 F CB -0.398 38.724 39.000 0.203 0.000 1.001 174 F HN 0.077 nan 8.300 nan 0.000 0.479 175 C N 0.588 119.753 119.300 -0.225 0.000 2.429 175 C HA -0.188 4.253 4.460 -0.033 0.000 0.277 175 C C 2.673 177.547 174.990 -0.193 0.000 1.262 175 C CA 1.199 60.043 59.018 -0.289 0.000 1.733 175 C CB -1.346 26.199 27.740 -0.326 0.000 2.010 175 C HN 0.566 nan 8.230 nan 0.000 0.483 176 Q N -0.807 118.911 119.800 -0.137 0.000 2.030 176 Q HA -0.251 4.069 4.340 -0.033 0.000 0.204 176 Q C 2.107 178.012 176.000 -0.157 0.000 0.986 176 Q CA 2.064 57.769 55.803 -0.164 0.000 0.843 176 Q CB -0.299 28.314 28.738 -0.209 0.000 0.904 176 Q HN 0.805 nan 8.270 nan 0.000 0.420 177 W N 0.994 122.259 121.300 -0.057 0.000 2.342 177 W HA -0.195 4.445 4.660 -0.033 0.000 0.297 177 W C 2.419 178.903 176.519 -0.059 0.000 1.213 177 W CA 0.926 58.299 57.345 0.047 0.000 1.251 177 W CB 0.046 29.606 29.460 0.167 0.000 1.136 177 W HN 0.070 nan 8.180 nan 0.000 0.526 178 K N 0.596 120.944 120.400 -0.087 0.000 2.155 178 K HA -0.156 4.144 4.320 -0.033 0.000 0.203 178 K C 1.800 178.290 176.600 -0.183 0.000 1.052 178 K CA 1.272 57.416 56.287 -0.238 0.000 0.948 178 K CB -0.618 31.590 32.500 -0.486 0.000 0.728 178 K HN -0.027 nan 8.250 nan 0.000 0.448 179 N N 0.125 118.723 118.700 -0.169 0.000 2.120 179 N HA -0.138 4.583 4.740 -0.033 0.000 0.188 179 N C 1.545 176.931 175.510 -0.205 0.000 1.024 179 N CA 1.532 54.465 53.050 -0.194 0.000 0.852 179 N CB 0.001 38.387 38.487 -0.169 0.000 1.003 179 N HN 0.032 nan 8.380 nan 0.000 0.424 180 V N 1.600 121.425 119.914 -0.148 0.000 2.287 180 V HA -0.212 3.888 4.120 -0.033 0.000 0.248 180 V C 2.490 178.384 176.094 -0.332 0.000 1.053 180 V CA 2.097 64.317 62.300 -0.133 0.000 1.027 180 V CB -0.724 31.151 31.823 0.087 0.000 0.646 180 V HN 0.438 nan 8.190 nan 0.000 0.447 181 E N 0.215 120.096 120.200 -0.533 0.000 2.038 181 E HA -0.243 4.087 4.350 -0.033 0.000 0.195 181 E C 2.036 178.296 176.600 -0.567 0.000 1.000 181 E CA 1.695 57.510 56.400 -0.975 0.000 0.803 181 E CB -0.204 29.009 29.700 -0.811 0.000 0.750 181 E HN 0.589 nan 8.360 nan 0.000 0.448 182 L N 0.616 121.619 121.223 -0.366 0.000 2.552 182 L HA -0.011 4.309 4.340 -0.033 0.000 0.227 182 L C 1.535 178.216 176.870 -0.315 0.000 1.146 182 L CA 0.185 54.862 54.840 -0.272 0.000 0.858 182 L CB -0.084 41.852 42.059 -0.205 0.000 0.969 182 L HN 0.112 nan 8.230 nan 0.000 0.451 183 N N 0.191 118.666 118.700 -0.375 0.000 2.328 183 N HA 0.194 4.915 4.740 -0.033 0.000 0.247 183 N C 0.038 175.170 175.510 -0.630 0.000 1.165 183 N CA -0.172 52.605 53.050 -0.455 0.000 0.873 183 N CB 0.203 38.507 38.487 -0.305 0.000 1.125 183 N HN 0.098 nan 8.380 nan 0.000 0.513 184 I N 1.845 122.071 120.570 -0.574 0.000 2.505 184 I HA 0.001 4.151 4.170 -0.033 0.000 0.287 184 I C -0.233 175.539 176.117 -0.574 0.000 1.104 184 I CA 0.299 61.303 61.300 -0.492 0.000 1.387 184 I CB 0.128 37.887 38.000 -0.402 0.000 1.404 184 I HN 0.141 nan 8.210 nan 0.000 0.528 185 H N 7.675 126.633 119.070 -0.187 0.000 2.658 185 H HA 0.465 5.002 4.556 -0.033 0.000 0.337 185 H C -0.715 174.451 175.328 -0.271 0.000 1.009 185 H CA -0.684 55.251 56.048 -0.187 0.000 1.231 185 H CB 1.809 31.475 29.762 -0.159 0.000 1.508 185 H HN 0.404 nan 8.280 nan 0.000 0.517 186 L N 3.848 124.929 121.223 -0.237 0.000 2.294 186 L HA 0.244 4.564 4.340 -0.033 0.000 0.283 186 L C 0.957 177.358 176.870 -0.781 0.000 1.015 186 L CA -0.613 53.890 54.840 -0.561 0.000 0.831 186 L CB 1.321 42.947 42.059 -0.721 0.000 1.217 186 L HN 0.642 nan 8.230 nan 0.000 0.420 187 T N -0.752 113.510 114.554 -0.486 0.000 2.833 187 T HA 0.311 4.641 4.350 -0.033 0.000 0.292 187 T C 1.092 175.627 174.700 -0.276 0.000 1.031 187 T CA -0.649 61.250 62.100 -0.335 0.000 0.937 187 T CB 1.118 69.890 68.868 -0.159 0.000 1.256 187 T HN 0.493 nan 8.240 nan 0.000 0.551 188 M N 0.514 120.122 119.600 0.012 0.000 2.514 188 M HA 0.097 4.557 4.480 -0.033 0.000 0.258 188 M C 2.310 178.696 176.300 0.142 0.000 1.119 188 M CA 0.352 55.784 55.300 0.219 0.000 1.111 188 M CB -0.563 32.158 32.600 0.201 0.000 1.390 188 M HN 0.725 nan 8.290 nan 0.000 0.475 189 N N 1.136 119.841 118.700 0.008 0.000 2.430 189 N HA -0.173 4.547 4.740 -0.033 0.000 0.186 189 N C 0.469 175.930 175.510 -0.081 0.000 1.032 189 N CA 0.927 53.961 53.050 -0.027 0.000 0.893 189 N CB 0.113 38.567 38.487 -0.056 0.000 0.957 189 N HN 0.376 nan 8.380 nan 0.000 0.442 190 D N -0.544 119.742 120.400 -0.191 0.000 2.355 190 D HA -0.019 4.601 4.640 -0.033 0.000 0.218 190 D C -0.455 175.515 176.300 -0.551 0.000 1.004 190 D CA 0.563 54.309 54.000 -0.425 0.000 0.880 190 D CB 0.085 40.483 40.800 -0.670 0.000 0.911 190 D HN 0.197 nan 8.370 nan 0.000 0.528 191 F N 0.791 120.747 119.950 0.011 0.000 2.493 191 F HA 0.260 4.767 4.527 -0.033 0.000 0.329 191 F C 0.430 176.266 175.800 0.060 0.000 1.126 191 F CA -0.939 57.098 58.000 0.061 0.000 0.937 191 F CB 1.684 40.743 39.000 0.099 0.000 1.146 191 F HN -0.417 nan 8.300 nan 0.000 0.442 192 S N 2.193 118.044 115.700 0.251 0.000 2.513 192 S HA 0.460 4.911 4.470 -0.033 0.000 0.276 192 S C -0.314 174.464 174.600 0.296 0.000 1.254 192 S CA -0.745 57.600 58.200 0.242 0.000 1.053 192 S CB 1.215 64.581 63.200 0.277 0.000 0.958 192 S HN 0.342 nan 8.310 nan 0.000 0.491 193 V N 4.570 124.626 119.914 0.238 0.000 2.318 193 V HA 0.195 4.295 4.120 -0.033 0.000 0.271 193 V C 0.872 177.147 176.094 0.301 0.000 1.030 193 V CA -0.411 62.012 62.300 0.206 0.000 0.844 193 V CB 0.013 31.840 31.823 0.007 0.000 1.015 193 V HN 0.992 nan 8.190 nan 0.000 0.460 194 H N 3.701 122.842 119.070 0.118 0.000 2.384 194 H HA 0.226 4.763 4.556 -0.033 0.000 0.300 194 H C 0.925 176.317 175.328 0.107 0.000 1.057 194 H CA 0.579 56.686 56.048 0.099 0.000 1.370 194 H CB 0.721 30.535 29.762 0.087 0.000 1.417 194 H HN 0.471 nan 8.280 nan 0.000 0.527 195 R N -0.097 120.565 120.500 0.270 0.000 2.906 195 R HA 0.495 4.815 4.340 -0.033 0.000 0.258 195 R C -1.278 175.154 176.300 0.220 0.000 1.156 195 R CA -0.852 55.362 56.100 0.190 0.000 0.996 195 R CB 1.856 32.233 30.300 0.129 0.000 1.259 195 R HN -0.094 nan 8.270 nan 0.000 0.462 196 I N 1.581 122.200 120.570 0.082 0.000 2.410 196 I HA 0.304 4.454 4.170 -0.033 0.000 0.286 196 I C 0.513 176.573 176.117 -0.095 0.000 1.009 196 I CA -0.110 61.131 61.300 -0.100 0.000 1.111 196 I CB 1.689 39.588 38.000 -0.168 0.000 1.262 196 I HN 0.514 nan 8.210 nan 0.000 0.443 197 I N 4.473 124.979 120.570 -0.107 0.000 4.057 197 I HA 0.357 4.507 4.170 -0.033 0.000 0.334 197 I C 0.950 177.016 176.117 -0.085 0.000 1.308 197 I CA 0.067 61.329 61.300 -0.063 0.000 1.125 197 I CB 0.638 38.633 38.000 -0.010 0.000 1.034 197 I HN 0.663 nan 8.210 nan 0.000 0.401 198 G N 0.695 109.420 108.800 -0.126 0.000 2.623 198 G HA2 0.687 4.628 3.960 -0.033 0.000 0.290 198 G HA3 0.687 4.628 3.960 -0.033 0.000 0.290 198 G C -1.350 173.480 174.900 -0.117 0.000 1.437 198 G CA -0.641 44.399 45.100 -0.100 0.000 0.798 198 G HN -0.087 nan 8.290 nan 0.000 0.488 199 R N -1.314 119.140 120.500 -0.077 0.000 2.867 199 R HA 0.815 5.135 4.340 -0.033 0.000 0.268 199 R C 0.109 176.389 176.300 -0.033 0.000 1.014 199 R CA -0.222 55.840 56.100 -0.062 0.000 0.946 199 R CB 2.459 32.723 30.300 -0.060 0.000 1.208 199 R HN 0.945 nan 8.270 nan 0.000 0.477 200 G N -1.049 107.737 108.800 -0.023 0.000 2.870 200 G HA2 0.390 4.330 3.960 -0.033 0.000 0.299 200 G HA3 0.390 4.330 3.960 -0.033 0.000 0.299 200 G C 0.198 175.058 174.900 -0.066 0.000 1.324 200 G CA -0.281 44.813 45.100 -0.009 0.000 0.808 200 G HN 0.584 nan 8.290 nan 0.000 0.535 201 G N -1.040 107.697 108.800 -0.105 0.000 2.403 201 G HA2 0.124 4.064 3.960 -0.033 0.000 0.216 201 G HA3 0.124 4.064 3.960 -0.033 0.000 0.216 201 G C 0.753 175.240 174.900 -0.688 0.000 1.154 201 G CA 0.900 45.738 45.100 -0.437 0.000 0.784 201 G HN 0.332 nan 8.290 nan 0.000 0.538 202 F N -0.098 119.864 119.950 0.020 0.000 2.781 202 F HA 0.515 5.023 4.527 -0.033 0.000 0.322 202 F C 0.869 176.675 175.800 0.010 0.000 1.108 202 F CA -0.071 57.940 58.000 0.017 0.000 1.179 202 F CB 1.384 40.399 39.000 0.026 0.000 1.072 202 F HN 0.311 nan 8.300 nan 0.000 0.545 203 G N 0.616 109.497 108.800 0.135 0.000 2.340 203 G HA2 0.305 4.245 3.960 -0.033 0.000 0.300 203 G HA3 0.305 4.245 3.960 -0.033 0.000 0.300 203 G C -1.422 173.507 174.900 0.049 0.000 1.488 203 G CA -1.054 44.099 45.100 0.089 0.000 0.878 203 G HN -0.067 nan 8.290 nan 0.000 0.618 204 E N -0.668 119.538 120.200 0.010 0.000 2.405 204 E HA 0.602 4.932 4.350 -0.033 0.000 0.253 204 E C -0.728 175.827 176.600 -0.075 0.000 1.257 204 E CA -0.584 55.763 56.400 -0.088 0.000 0.960 204 E CB 1.482 31.046 29.700 -0.227 0.000 1.077 204 E HN 0.719 nan 8.360 nan 0.000 0.512 205 V N 1.413 121.219 119.914 -0.180 0.000 2.569 205 V HA 0.254 4.355 4.120 -0.033 0.000 0.301 205 V C -1.155 174.840 176.094 -0.166 0.000 1.044 205 V CA -0.780 61.477 62.300 -0.071 0.000 0.874 205 V CB 0.662 32.479 31.823 -0.009 0.000 1.002 205 V HN 0.556 nan 8.190 nan 0.000 0.424 206 Y N 1.752 122.069 120.300 0.027 0.000 2.480 206 Y HA 0.780 5.310 4.550 -0.033 0.000 0.323 206 Y C 0.997 176.923 175.900 0.043 0.000 1.267 206 Y CA -0.545 57.577 58.100 0.037 0.000 1.336 206 Y CB 1.434 39.918 38.460 0.040 0.000 1.361 206 Y HN 0.662 nan 8.280 nan 0.000 0.518 207 G N -0.020 108.923 108.800 0.238 0.000 2.574 207 G HA2 0.557 4.497 3.960 -0.033 0.000 0.306 207 G HA3 0.557 4.497 3.960 -0.033 0.000 0.306 207 G C -1.232 173.751 174.900 0.137 0.000 1.334 207 G CA -0.598 44.593 45.100 0.152 0.000 0.954 207 G HN 0.903 nan 8.290 nan 0.000 0.500 208 C N 1.075 120.431 119.300 0.093 0.000 3.108 208 C HA 0.929 5.369 4.460 -0.033 0.000 0.321 208 C C -0.308 174.679 174.990 -0.004 0.000 1.357 208 C CA -1.437 57.621 59.018 0.067 0.000 1.562 208 C CB 1.665 29.500 27.740 0.158 0.000 2.003 208 C HN 0.846 nan 8.230 nan 0.000 0.460 209 R N 0.806 121.313 120.500 0.011 0.000 2.513 209 R HA 0.462 4.782 4.340 -0.033 0.000 0.301 209 R C -0.871 175.575 176.300 0.242 0.000 0.968 209 R CA -0.327 55.788 56.100 0.025 0.000 0.872 209 R CB 1.151 31.353 30.300 -0.163 0.000 1.177 209 R HN 0.899 nan 8.270 nan 0.000 0.444 210 K N 3.338 123.918 120.400 0.299 0.000 2.349 210 K HA 0.155 4.455 4.320 -0.033 0.000 0.288 210 K C 0.660 177.268 176.600 0.013 0.000 1.058 210 K CA 0.310 56.674 56.287 0.128 0.000 0.953 210 K CB 1.228 33.867 32.500 0.233 0.000 0.997 210 K HN 0.798 nan 8.250 nan 0.000 0.477 211 A N 4.581 127.359 122.820 -0.069 0.000 1.972 211 A HA -0.180 4.121 4.320 -0.033 0.000 0.219 211 A C 1.206 178.773 177.584 -0.028 0.000 1.169 211 A CA 1.766 53.785 52.037 -0.030 0.000 0.635 211 A CB -0.323 18.648 19.000 -0.049 0.000 0.810 211 A HN 0.897 nan 8.150 nan 0.000 0.446 212 D N -0.201 120.165 120.400 -0.056 0.000 2.106 212 D HA -0.140 4.481 4.640 -0.033 0.000 0.191 212 D C 2.064 178.377 176.300 0.021 0.000 0.997 212 D CA 2.424 56.415 54.000 -0.015 0.000 0.834 212 D CB -0.483 40.315 40.800 -0.002 0.000 0.956 212 D HN 0.618 nan 8.370 nan 0.000 0.448 213 T N -5.149 109.423 114.554 0.030 0.000 2.969 213 T HA 0.423 4.753 4.350 -0.033 0.000 0.250 213 T C 1.730 176.441 174.700 0.019 0.000 1.021 213 T CA 0.430 62.546 62.100 0.027 0.000 1.003 213 T CB 0.862 69.742 68.868 0.020 0.000 1.040 213 T HN 0.280 nan 8.240 nan 0.000 0.492 214 G N 1.575 110.391 108.800 0.027 0.000 2.176 214 G HA2 -0.263 3.678 3.960 -0.033 0.000 0.253 214 G HA3 -0.263 3.678 3.960 -0.033 0.000 0.253 214 G C 0.054 174.944 174.900 -0.017 0.000 0.979 214 G CA 0.169 45.279 45.100 0.018 0.000 0.641 214 G HN 0.806 nan 8.290 nan 0.000 0.530 215 K N 1.170 121.552 120.400 -0.030 0.000 2.448 215 K HA 0.450 4.750 4.320 -0.033 0.000 0.278 215 K C 1.009 177.467 176.600 -0.236 0.000 1.009 215 K CA 0.019 56.204 56.287 -0.170 0.000 0.995 215 K CB 0.129 32.497 32.500 -0.220 0.000 0.917 215 K HN 0.106 nan 8.250 nan 0.000 0.481 216 M N 4.824 124.242 119.600 -0.303 0.000 2.216 216 M HA 0.230 4.691 4.480 -0.033 0.000 0.356 216 M C -0.718 175.374 176.300 -0.346 0.000 1.205 216 M CA 0.061 55.223 55.300 -0.229 0.000 1.122 216 M CB 0.398 32.906 32.600 -0.154 0.000 1.571 216 M HN 0.599 nan 8.290 nan 0.000 0.464 217 Y N -0.125 120.218 120.300 0.070 0.000 2.677 217 Y HA 0.682 5.213 4.550 -0.033 0.000 0.334 217 Y C -0.231 175.702 175.900 0.056 0.000 1.154 217 Y CA -1.330 56.821 58.100 0.084 0.000 1.070 217 Y CB 1.918 40.473 38.460 0.159 0.000 1.294 217 Y HN 0.661 nan 8.280 nan 0.000 0.475 218 A N 1.887 124.866 122.820 0.263 0.000 2.303 218 A HA 0.631 4.932 4.320 -0.033 0.000 0.320 218 A C -1.052 176.605 177.584 0.122 0.000 1.192 218 A CA -0.667 51.465 52.037 0.157 0.000 0.821 218 A CB 0.731 19.802 19.000 0.118 0.000 1.188 218 A HN 0.775 nan 8.150 nan 0.000 0.492 219 M N 3.718 123.379 119.600 0.103 0.000 2.208 219 M HA 0.268 4.728 4.480 -0.033 0.000 0.352 219 M C -0.060 176.310 176.300 0.115 0.000 1.137 219 M CA -0.305 55.022 55.300 0.046 0.000 1.091 219 M CB 0.002 32.578 32.600 -0.040 0.000 1.309 219 M HN 0.661 nan 8.290 nan 0.000 0.408 220 K N 4.486 124.968 120.400 0.137 0.000 2.237 220 K HA 0.115 4.415 4.320 -0.033 0.000 0.283 220 K C -1.117 175.589 176.600 0.177 0.000 1.080 220 K CA -0.182 56.213 56.287 0.180 0.000 0.965 220 K CB -0.005 32.629 32.500 0.223 0.000 1.098 220 K HN 0.761 nan 8.250 nan 0.000 0.434 221 C N 6.620 125.996 119.300 0.127 0.000 2.330 221 C HA 0.536 4.977 4.460 -0.033 0.000 0.344 221 C C -0.554 174.475 174.990 0.065 0.000 1.273 221 C CA -0.780 58.271 59.018 0.055 0.000 1.879 221 C CB -0.695 27.115 27.740 0.117 0.000 2.376 221 C HN 0.809 nan 8.230 nan 0.000 0.534 222 L N 4.722 125.937 121.223 -0.013 0.000 2.362 222 L HA 0.450 4.770 4.340 -0.033 0.000 0.271 222 L C -0.565 176.266 176.870 -0.064 0.000 1.002 222 L CA -0.487 54.358 54.840 0.009 0.000 0.818 222 L CB 1.668 43.731 42.059 0.006 0.000 1.298 222 L HN 0.590 nan 8.230 nan 0.000 0.420 223 D N 1.461 121.863 120.400 0.003 0.000 2.317 223 D HA 0.131 4.752 4.640 -0.033 0.000 0.252 223 D C 0.793 177.056 176.300 -0.061 0.000 1.174 223 D CA -0.079 53.906 54.000 -0.024 0.000 0.866 223 D CB 1.276 42.094 40.800 0.030 0.000 1.127 223 D HN 0.388 nan 8.370 nan 0.000 0.467 224 K N 2.459 122.767 120.400 -0.155 0.000 2.147 224 K HA -0.127 4.174 4.320 -0.033 0.000 0.205 224 K C 1.605 178.185 176.600 -0.033 0.000 1.049 224 K CA 1.021 57.196 56.287 -0.187 0.000 0.936 224 K CB 0.213 32.547 32.500 -0.275 0.000 0.722 224 K HN 0.417 nan 8.250 nan 0.000 0.446 225 K N 0.603 121.000 120.400 -0.005 0.000 2.025 225 K HA -0.112 4.188 4.320 -0.033 0.000 0.207 225 K C 2.159 178.800 176.600 0.068 0.000 1.049 225 K CA 1.179 57.484 56.287 0.031 0.000 0.933 225 K CB -0.144 32.370 32.500 0.024 0.000 0.714 225 K HN 0.058 nan 8.250 nan 0.000 0.438 226 R N 0.718 121.274 120.500 0.093 0.000 2.139 226 R HA -0.116 4.204 4.340 -0.033 0.000 0.243 226 R C 2.269 178.739 176.300 0.282 0.000 1.145 226 R CA 1.061 57.261 56.100 0.167 0.000 0.976 226 R CB -0.300 30.115 30.300 0.192 0.000 0.866 226 R HN 0.170 nan 8.270 nan 0.000 0.449 227 I N 0.969 121.658 120.570 0.199 0.000 2.113 227 I HA -0.288 3.862 4.170 -0.033 0.000 0.238 227 I C 2.250 178.437 176.117 0.117 0.000 1.070 227 I CA 1.609 62.962 61.300 0.088 0.000 1.332 227 I CB -1.101 36.861 38.000 -0.064 0.000 1.044 227 I HN 0.148 nan 8.210 nan 0.000 0.402 228 K N 0.439 120.892 120.400 0.087 0.000 2.211 228 K HA -0.123 4.177 4.320 -0.033 0.000 0.203 228 K C 2.228 178.876 176.600 0.079 0.000 1.050 228 K CA 0.822 57.151 56.287 0.069 0.000 0.945 228 K CB -0.027 32.505 32.500 0.052 0.000 0.732 228 K HN 0.186 nan 8.250 nan 0.000 0.451 229 M N 0.569 120.225 119.600 0.094 0.000 2.229 229 M HA -0.133 4.327 4.480 -0.033 0.000 0.264 229 M C 0.422 176.779 176.300 0.096 0.000 1.063 229 M CA 1.663 57.013 55.300 0.082 0.000 1.114 229 M CB 0.255 32.901 32.600 0.076 0.000 1.387 229 M HN -0.058 nan 8.290 nan 0.000 0.420 230 K N 0.391 120.885 120.400 0.157 0.000 2.593 230 K HA 0.171 4.471 4.320 -0.033 0.000 0.208 230 K C -0.370 176.338 176.600 0.180 0.000 1.051 230 K CA -0.137 56.253 56.287 0.172 0.000 1.111 230 K CB 0.304 32.939 32.500 0.224 0.000 0.849 230 K HN 0.338 nan 8.250 nan 0.000 0.479 231 Q N 0.129 120.001 119.800 0.121 0.000 2.372 231 Q HA -0.201 4.119 4.340 -0.033 0.000 0.333 231 Q C 0.440 176.489 176.000 0.082 0.000 1.285 231 Q CA 0.572 56.424 55.803 0.081 0.000 0.983 231 Q CB -1.496 27.276 28.738 0.057 0.000 1.229 231 Q HN 0.604 nan 8.270 nan 0.000 0.442 232 G N -0.331 108.523 108.800 0.090 0.000 3.959 232 G HA2 0.247 4.188 3.960 -0.033 0.000 0.298 232 G HA3 0.247 4.188 3.960 -0.033 0.000 0.298 232 G C 0.511 175.330 174.900 -0.135 0.000 1.211 232 G CA -0.359 44.751 45.100 0.016 0.000 1.001 232 G HN 0.209 nan 8.290 nan 0.000 0.561 233 E N -0.334 119.828 120.200 -0.063 0.000 2.204 233 E HA -0.059 4.272 4.350 -0.033 0.000 0.194 233 E C 2.452 179.023 176.600 -0.049 0.000 0.989 233 E CA 1.223 57.585 56.400 -0.063 0.000 0.824 233 E CB 0.102 29.755 29.700 -0.079 0.000 0.756 233 E HN 0.280 nan 8.360 nan 0.000 0.477 234 T N 1.161 115.695 114.554 -0.033 0.000 2.701 234 T HA -0.110 4.221 4.350 -0.033 0.000 0.263 234 T C 1.877 176.578 174.700 0.000 0.000 1.040 234 T CA 1.356 63.448 62.100 -0.013 0.000 1.147 234 T CB -0.300 68.566 68.868 -0.004 0.000 0.865 234 T HN 0.303 nan 8.240 nan 0.000 0.426 235 L N -0.065 121.154 121.223 -0.007 0.000 2.465 235 L HA 0.375 4.695 4.340 -0.033 0.000 0.224 235 L C 2.423 179.294 176.870 0.002 0.000 1.145 235 L CA 0.888 55.732 54.840 0.006 0.000 0.834 235 L CB -0.569 41.513 42.059 0.037 0.000 0.944 235 L HN 0.136 nan 8.230 nan 0.000 0.451 236 A N 0.970 123.776 122.820 -0.025 0.000 1.874 236 A HA 0.086 4.386 4.320 -0.033 0.000 0.214 236 A C 2.208 179.936 177.584 0.241 0.000 1.189 236 A CA 1.264 53.345 52.037 0.074 0.000 0.615 236 A CB -0.693 18.309 19.000 0.003 0.000 0.830 236 A HN 0.445 nan 8.150 nan 0.000 0.443 237 L N -0.099 121.232 121.223 0.180 0.000 2.156 237 L HA -0.137 4.184 4.340 -0.033 0.000 0.208 237 L C 2.450 179.402 176.870 0.136 0.000 1.095 237 L CA 1.182 56.142 54.840 0.200 0.000 0.770 237 L CB -0.492 41.625 42.059 0.097 0.000 0.914 237 L HN 0.427 nan 8.230 nan 0.000 0.439 238 N N 0.519 119.269 118.700 0.082 0.000 2.120 238 N HA -0.245 4.476 4.740 -0.033 0.000 0.188 238 N C 1.769 177.309 175.510 0.050 0.000 1.024 238 N CA 1.471 54.552 53.050 0.052 0.000 0.852 238 N CB 0.052 38.556 38.487 0.029 0.000 1.003 238 N HN 0.305 nan 8.380 nan 0.000 0.424 239 E N -0.146 120.084 120.200 0.049 0.000 2.085 239 E HA -0.202 4.129 4.350 -0.033 0.000 0.194 239 E C 2.023 178.609 176.600 -0.023 0.000 0.994 239 E CA 0.783 57.166 56.400 -0.029 0.000 0.801 239 E CB -0.006 29.628 29.700 -0.109 0.000 0.743 239 E HN 0.159 nan 8.360 nan 0.000 0.453 240 R N 0.586 121.179 120.500 0.156 0.000 2.081 240 R HA -0.113 4.207 4.340 -0.033 0.000 0.235 240 R C 2.261 178.598 176.300 0.062 0.000 1.131 240 R CA 1.187 57.408 56.100 0.201 0.000 0.960 240 R CB -0.444 29.973 30.300 0.195 0.000 0.856 240 R HN 0.303 nan 8.270 nan 0.000 0.436 241 I N 0.465 121.069 120.570 0.057 0.000 2.252 241 I HA -0.275 3.875 4.170 -0.033 0.000 0.245 241 I C 2.402 178.539 176.117 0.033 0.000 1.102 241 I CA 0.903 62.225 61.300 0.035 0.000 1.385 241 I CB -0.210 37.812 38.000 0.036 0.000 1.064 241 I HN 0.066 nan 8.210 nan 0.000 0.414 242 M N 0.109 119.729 119.600 0.034 0.000 2.099 242 M HA -0.138 4.322 4.480 -0.033 0.000 0.262 242 M C 2.496 178.818 176.300 0.037 0.000 1.067 242 M CA 1.796 57.121 55.300 0.043 0.000 1.124 242 M CB -1.048 31.581 32.600 0.047 0.000 1.353 242 M HN 0.241 nan 8.290 nan 0.000 0.410 243 L N -0.508 120.716 121.223 0.002 0.000 2.079 243 L HA -0.225 4.095 4.340 -0.033 0.000 0.210 243 L C 2.781 179.662 176.870 0.018 0.000 1.081 243 L CA 1.239 56.073 54.840 -0.010 0.000 0.752 243 L CB -0.589 41.424 42.059 -0.078 0.000 0.896 243 L HN 0.350 nan 8.230 nan 0.000 0.433 244 S N -0.095 115.618 115.700 0.022 0.000 2.368 244 S HA -0.127 4.323 4.470 -0.033 0.000 0.224 244 S C 1.972 176.593 174.600 0.036 0.000 1.029 244 S CA 1.051 59.266 58.200 0.025 0.000 0.988 244 S CB -0.156 63.054 63.200 0.016 0.000 0.838 244 S HN 0.330 nan 8.310 nan 0.000 0.462 245 L N 0.893 122.140 121.223 0.040 0.000 2.083 245 L HA -0.034 4.286 4.340 -0.033 0.000 0.209 245 L C 2.407 179.315 176.870 0.063 0.000 1.083 245 L CA 0.926 55.793 54.840 0.045 0.000 0.752 245 L CB -0.494 41.592 42.059 0.045 0.000 0.899 245 L HN 0.262 nan 8.230 nan 0.000 0.433 246 V N -1.610 118.354 119.914 0.084 0.000 2.535 246 V HA -0.133 3.967 4.120 -0.033 0.000 0.246 246 V C 2.465 178.658 176.094 0.165 0.000 1.045 246 V CA 1.401 63.787 62.300 0.144 0.000 1.058 246 V CB 0.190 32.095 31.823 0.137 0.000 0.689 246 V HN 0.303 nan 8.190 nan 0.000 0.461 247 S N 0.291 116.043 115.700 0.086 0.000 2.419 247 S HA -0.100 4.350 4.470 -0.033 0.000 0.233 247 S C 1.203 175.843 174.600 0.067 0.000 1.016 247 S CA 1.263 59.495 58.200 0.053 0.000 0.974 247 S CB -0.401 62.810 63.200 0.019 0.000 0.786 247 S HN 0.839 nan 8.310 nan 0.000 0.492 248 T N 0.279 114.884 114.554 0.085 0.000 2.898 248 T HA 0.509 4.840 4.350 -0.033 0.000 0.301 248 T C 0.598 175.379 174.700 0.136 0.000 1.049 248 T CA -0.076 62.073 62.100 0.082 0.000 1.095 248 T CB 0.827 69.732 68.868 0.061 0.000 0.976 248 T HN 0.614 nan 8.240 nan 0.000 0.539 249 G N 1.474 110.340 108.800 0.109 0.000 3.445 249 G HA2 -0.127 3.813 3.960 -0.033 0.000 0.634 249 G HA3 -0.127 3.813 3.960 -0.033 0.000 0.634 249 G C -0.550 174.443 174.900 0.155 0.000 0.909 249 G CA -0.385 44.807 45.100 0.154 0.000 0.740 249 G HN 1.184 nan 8.290 nan 0.000 0.441 250 D N 0.607 121.055 120.400 0.080 0.000 2.451 250 D HA 0.338 4.959 4.640 -0.033 0.000 0.254 250 D C 0.539 176.808 176.300 -0.051 0.000 1.204 250 D CA 0.792 54.792 54.000 -0.001 0.000 0.896 250 D CB 0.383 41.176 40.800 -0.011 0.000 1.136 250 D HN 0.722 nan 8.370 nan 0.000 0.499 251 C N 7.030 126.197 119.300 -0.222 0.000 2.322 251 C HA 0.503 4.943 4.460 -0.033 0.000 0.324 251 C C -1.575 173.117 174.990 -0.497 0.000 1.249 251 C CA -1.850 56.922 59.018 -0.410 0.000 1.453 251 C CB 0.723 28.004 27.740 -0.765 0.000 2.145 251 C HN 0.615 nan 8.230 nan 0.000 0.466 252 P HA 0.055 nan 4.420 nan 0.000 0.226 252 P C 0.161 176.829 177.300 -1.053 0.000 1.153 252 P CA 1.207 63.645 63.100 -1.103 0.000 0.777 252 P CB -0.024 30.608 31.700 -1.779 0.000 0.794 253 F N -1.231 118.576 119.950 -0.238 0.000 2.805 253 F HA 0.385 4.892 4.527 -0.033 0.000 0.317 253 F C 0.552 176.253 175.800 -0.164 0.000 1.146 253 F CA -0.527 57.372 58.000 -0.168 0.000 1.265 253 F CB 0.026 38.941 39.000 -0.142 0.000 0.992 253 F HN -0.247 nan 8.300 nan 0.000 0.511 254 I N -0.024 120.488 120.570 -0.096 0.000 2.619 254 I HA 0.272 4.423 4.170 -0.033 0.000 0.292 254 I C -0.568 175.500 176.117 -0.081 0.000 1.100 254 I CA -1.263 59.983 61.300 -0.090 0.000 1.043 254 I CB 2.649 40.588 38.000 -0.101 0.000 1.239 254 I HN -0.394 nan 8.210 nan 0.000 0.420 255 V N 4.765 124.651 119.914 -0.048 0.000 2.377 255 V HA 0.018 4.119 4.120 -0.033 0.000 0.254 255 V C 0.210 176.288 176.094 -0.026 0.000 1.060 255 V CA 0.013 62.298 62.300 -0.025 0.000 1.068 255 V CB -0.578 31.242 31.823 -0.005 0.000 1.113 255 V HN 0.745 nan 8.190 nan 0.000 0.484 256 C N 5.608 124.890 119.300 -0.029 0.000 2.362 256 C HA 0.499 4.940 4.460 -0.033 0.000 0.363 256 C C 0.598 175.581 174.990 -0.013 0.000 1.220 256 C CA -0.816 58.187 59.018 -0.026 0.000 2.379 256 C CB 1.159 28.876 27.740 -0.039 0.000 2.351 256 C HN 0.793 nan 8.230 nan 0.000 0.582 257 M N 1.262 120.850 119.600 -0.019 0.000 2.314 257 M HA 0.205 4.665 4.480 -0.033 0.000 0.342 257 M C 0.573 176.818 176.300 -0.091 0.000 1.171 257 M CA 0.244 55.531 55.300 -0.023 0.000 1.098 257 M CB 1.570 34.182 32.600 0.020 0.000 1.559 257 M HN 0.895 nan 8.290 nan 0.000 0.459 258 S N 2.156 117.725 115.700 -0.219 0.000 2.691 258 S HA 0.229 4.680 4.470 -0.033 0.000 0.241 258 S C -1.016 173.214 174.600 -0.616 0.000 1.077 258 S CA 0.191 58.084 58.200 -0.511 0.000 0.900 258 S CB 0.473 63.150 63.200 -0.871 0.000 0.805 258 S HN 0.677 nan 8.310 nan 0.000 0.529 259 Y N 0.285 120.607 120.300 0.036 0.000 2.545 259 Y HA 0.779 5.309 4.550 -0.033 0.000 0.348 259 Y C -0.307 175.670 175.900 0.128 0.000 1.002 259 Y CA -1.616 56.559 58.100 0.126 0.000 1.039 259 Y CB 1.353 39.956 38.460 0.238 0.000 1.271 259 Y HN 0.114 nan 8.280 nan 0.000 0.467 260 A N 2.873 125.855 122.820 0.270 0.000 2.371 260 A HA 0.922 5.223 4.320 -0.033 0.000 0.311 260 A C -1.412 176.353 177.584 0.302 0.000 1.068 260 A CA -0.581 51.505 52.037 0.080 0.000 0.744 260 A CB 0.735 19.553 19.000 -0.303 0.000 1.239 260 A HN 0.775 nan 8.150 nan 0.000 0.435 261 F N -0.115 119.995 119.950 0.268 0.000 2.831 261 F HA 0.860 5.367 4.527 -0.033 0.000 0.318 261 F C -0.889 175.066 175.800 0.258 0.000 1.174 261 F CA -0.936 57.232 58.000 0.280 0.000 0.918 261 F CB 0.936 40.006 39.000 0.116 0.000 1.364 261 F HN 0.860 nan 8.300 nan 0.000 0.475 262 H N -1.731 117.506 119.070 0.278 0.000 2.996 262 H HA 0.699 5.235 4.556 -0.033 0.000 0.368 262 H C -0.845 174.566 175.328 0.137 0.000 1.185 262 H CA -0.512 55.517 56.048 -0.031 0.000 1.160 262 H CB 1.571 31.143 29.762 -0.317 0.000 1.820 262 H HN 0.910 nan 8.280 nan 0.000 0.547 263 T N -1.284 113.330 114.554 0.100 0.000 2.884 263 T HA 0.307 4.637 4.350 -0.033 0.000 0.277 263 T C -1.713 173.026 174.700 0.065 0.000 0.976 263 T CA -2.238 59.895 62.100 0.055 0.000 0.956 263 T CB 1.087 69.992 68.868 0.061 0.000 1.113 263 T HN 0.426 nan 8.240 nan 0.000 0.554 264 P HA -0.067 nan 4.420 nan 0.000 0.216 264 P C 1.006 178.306 177.300 0.001 0.000 1.150 264 P CA 1.287 64.414 63.100 0.044 0.000 0.837 264 P CB 0.018 31.730 31.700 0.021 0.000 0.786 265 D N -2.569 117.815 120.400 -0.027 0.000 2.454 265 D HA 0.028 4.649 4.640 -0.033 0.000 0.219 265 D C 0.379 176.608 176.300 -0.118 0.000 1.081 265 D CA 0.384 54.346 54.000 -0.062 0.000 0.867 265 D CB 0.118 40.900 40.800 -0.030 0.000 1.054 265 D HN 0.132 nan 8.370 nan 0.000 0.500 266 K N 0.382 120.716 120.400 -0.110 0.000 2.164 266 K HA 0.532 4.833 4.320 -0.033 0.000 0.258 266 K C -1.093 175.345 176.600 -0.270 0.000 0.951 266 K CA -0.960 55.235 56.287 -0.152 0.000 0.844 266 K CB 2.674 35.127 32.500 -0.077 0.000 1.099 266 K HN -0.080 nan 8.250 nan 0.000 0.435 267 L N 1.343 122.334 121.223 -0.388 0.000 2.343 267 L HA 0.313 4.633 4.340 -0.033 0.000 0.278 267 L C -0.989 175.552 176.870 -0.547 0.000 0.996 267 L CA 0.026 54.488 54.840 -0.630 0.000 0.831 267 L CB 1.908 43.453 42.059 -0.857 0.000 1.232 267 L HN 0.523 nan 8.230 nan 0.000 0.413 268 S N 3.972 119.275 115.700 -0.661 0.000 2.482 268 S HA 0.714 5.165 4.470 -0.033 0.000 0.303 268 S C -1.020 173.194 174.600 -0.644 0.000 1.091 268 S CA -0.286 57.498 58.200 -0.693 0.000 1.057 268 S CB 0.835 63.281 63.200 -1.256 0.000 1.031 268 S HN 0.317 nan 8.310 nan 0.000 0.485 269 F N 2.429 122.311 119.950 -0.113 0.000 2.495 269 F HA 0.539 5.046 4.527 -0.033 0.000 0.327 269 F C -0.068 175.680 175.800 -0.087 0.000 1.103 269 F CA -1.036 56.935 58.000 -0.047 0.000 0.949 269 F CB 1.091 40.096 39.000 0.009 0.000 1.142 269 F HN 0.256 nan 8.300 nan 0.000 0.457 270 I N 5.309 125.949 120.570 0.117 0.000 2.307 270 I HA 0.340 4.490 4.170 -0.033 0.000 0.287 270 I C -0.232 175.865 176.117 -0.033 0.000 1.054 270 I CA -0.332 60.965 61.300 -0.006 0.000 1.218 270 I CB 0.167 38.169 38.000 0.003 0.000 1.398 270 I HN 0.496 nan 8.210 nan 0.000 0.475 271 L N 3.806 125.064 121.223 0.057 0.000 2.335 271 L HA 0.531 4.851 4.340 -0.033 0.000 0.268 271 L C 0.287 177.274 176.870 0.195 0.000 1.016 271 L CA -1.139 53.750 54.840 0.082 0.000 0.805 271 L CB 1.086 43.184 42.059 0.064 0.000 1.311 271 L HN 0.357 nan 8.230 nan 0.000 0.456 272 D N 1.414 121.904 120.400 0.150 0.000 2.414 272 D HA 0.150 4.770 4.640 -0.033 0.000 0.242 272 D C -0.313 176.053 176.300 0.110 0.000 1.129 272 D CA -0.112 53.978 54.000 0.150 0.000 0.885 272 D CB 1.385 42.217 40.800 0.054 0.000 1.198 272 D HN 0.054 nan 8.370 nan 0.000 0.437 273 L N 3.846 125.121 121.223 0.087 0.000 2.342 273 L HA 0.127 4.448 4.340 -0.033 0.000 0.285 273 L C -0.347 176.547 176.870 0.039 0.000 1.095 273 L CA 0.060 54.937 54.840 0.062 0.000 0.843 273 L CB 0.121 42.200 42.059 0.033 0.000 1.201 273 L HN 0.209 nan 8.230 nan 0.000 0.445 274 M N 5.453 125.081 119.600 0.046 0.000 2.754 274 M HA 0.210 4.671 4.480 -0.033 0.000 0.327 274 M C 0.805 177.132 176.300 0.045 0.000 1.288 274 M CA -0.109 55.219 55.300 0.047 0.000 1.324 274 M CB 0.022 32.654 32.600 0.053 0.000 1.169 274 M HN 0.620 nan 8.290 nan 0.000 0.494 275 N N 0.276 118.997 118.700 0.036 0.000 2.521 275 N HA -0.044 4.676 4.740 -0.033 0.000 0.188 275 N C 1.125 176.663 175.510 0.047 0.000 1.146 275 N CA 0.583 53.652 53.050 0.031 0.000 0.893 275 N CB -0.171 38.327 38.487 0.018 0.000 0.975 275 N HN 0.601 nan 8.380 nan 0.000 0.451 276 G N -0.754 108.091 108.800 0.076 0.000 3.233 276 G HA2 0.452 4.392 3.960 -0.033 0.000 0.227 276 G HA3 0.452 4.392 3.960 -0.033 0.000 0.227 276 G C 0.708 175.764 174.900 0.260 0.000 1.175 276 G CA 0.073 45.258 45.100 0.141 0.000 0.781 276 G HN 0.642 nan 8.290 nan 0.000 0.542 277 G N 0.520 109.400 108.800 0.134 0.000 2.796 277 G HA2 -0.016 3.924 3.960 -0.033 0.000 0.226 277 G HA3 -0.016 3.924 3.960 -0.033 0.000 0.226 277 G C -0.269 174.727 174.900 0.159 0.000 1.381 277 G CA -0.004 45.135 45.100 0.065 0.000 0.867 277 G HN 0.921 nan 8.290 nan 0.000 0.552 278 D N -1.536 118.925 120.400 0.101 0.000 2.387 278 D HA 0.557 5.177 4.640 -0.033 0.000 0.255 278 D C 1.333 177.771 176.300 0.229 0.000 1.081 278 D CA -0.739 53.350 54.000 0.149 0.000 0.994 278 D CB 1.164 42.026 40.800 0.103 0.000 1.127 278 D HN 0.590 nan 8.370 nan 0.000 0.513 279 L N 0.097 121.414 121.223 0.156 0.000 2.418 279 L HA -0.006 4.315 4.340 -0.033 0.000 0.218 279 L C 1.823 178.800 176.870 0.177 0.000 1.125 279 L CA 1.325 56.230 54.840 0.109 0.000 0.835 279 L CB -0.877 41.121 42.059 -0.102 0.000 0.953 279 L HN 0.708 nan 8.230 nan 0.000 0.454 280 H N -1.945 117.181 119.070 0.093 0.000 2.333 280 H HA -0.231 4.305 4.556 -0.033 0.000 0.302 280 H C 2.059 177.449 175.328 0.103 0.000 1.075 280 H CA 1.887 57.994 56.048 0.098 0.000 1.348 280 H CB -0.058 29.755 29.762 0.084 0.000 1.393 280 H HN 0.444 nan 8.280 nan 0.000 0.509 281 Y N 1.516 121.709 120.300 -0.177 0.000 2.097 281 Y HA -0.285 4.245 4.550 -0.033 0.000 0.282 281 Y C 2.586 178.370 175.900 -0.193 0.000 1.152 281 Y CA 2.167 60.099 58.100 -0.280 0.000 1.136 281 Y CB -0.750 37.542 38.460 -0.280 0.000 0.975 281 Y HN 0.314 nan 8.280 nan 0.000 0.498 282 H N -0.026 119.040 119.070 -0.006 0.000 2.491 282 H HA -0.123 4.413 4.556 -0.033 0.000 0.290 282 H C 2.271 177.608 175.328 0.015 0.000 1.050 282 H CA 1.509 57.543 56.048 -0.023 0.000 1.309 282 H CB -0.320 29.556 29.762 0.190 0.000 1.392 282 H HN 0.486 nan 8.280 nan 0.000 0.554 283 L N -0.388 120.929 121.223 0.156 0.000 2.023 283 L HA -0.129 4.192 4.340 -0.033 0.000 0.205 283 L C 2.692 179.513 176.870 -0.082 0.000 1.073 283 L CA 1.297 56.211 54.840 0.124 0.000 0.745 283 L CB -0.409 41.796 42.059 0.243 0.000 0.900 283 L HN 0.065 nan 8.230 nan 0.000 0.435 284 S N -0.886 114.698 115.700 -0.194 0.000 2.387 284 S HA -0.322 4.128 4.470 -0.033 0.000 0.230 284 S C 1.973 176.415 174.600 -0.263 0.000 1.035 284 S CA 1.988 60.041 58.200 -0.244 0.000 1.014 284 S CB -0.250 62.728 63.200 -0.371 0.000 0.836 284 S HN 0.597 nan 8.310 nan 0.000 0.466 285 Q N 0.419 119.992 119.800 -0.379 0.000 1.994 285 Q HA -0.090 4.230 4.340 -0.033 0.000 0.198 285 Q C 2.127 178.020 176.000 -0.179 0.000 0.976 285 Q CA 1.992 57.593 55.803 -0.337 0.000 0.828 285 Q CB -0.583 27.846 28.738 -0.514 0.000 0.894 285 Q HN 0.777 nan 8.270 nan 0.000 0.432 286 H N -0.587 118.338 119.070 -0.242 0.000 2.502 286 H HA 0.106 4.643 4.556 -0.033 0.000 0.283 286 H C 0.649 175.775 175.328 -0.337 0.000 1.015 286 H CA 1.232 57.111 56.048 -0.282 0.000 1.298 286 H CB -0.021 29.504 29.762 -0.396 0.000 1.411 286 H HN 0.351 nan 8.280 nan 0.000 0.556 287 G N 0.390 109.045 108.800 -0.242 0.000 2.681 287 G HA2 -0.269 3.672 3.960 -0.033 0.000 0.220 287 G HA3 -0.269 3.672 3.960 -0.033 0.000 0.220 287 G C 0.113 174.886 174.900 -0.211 0.000 1.353 287 G CA 0.295 45.263 45.100 -0.219 0.000 0.872 287 G HN 0.690 nan 8.290 nan 0.000 0.557 288 V N -2.034 117.789 119.914 -0.152 0.000 3.376 288 V HA 0.720 4.820 4.120 -0.033 0.000 0.303 288 V C 0.669 176.684 176.094 -0.132 0.000 1.100 288 V CA -0.182 62.063 62.300 -0.093 0.000 1.126 288 V CB 0.686 32.486 31.823 -0.039 0.000 1.085 288 V HN 0.995 nan 8.190 nan 0.000 0.480 289 F N 0.594 120.607 119.950 0.106 0.000 2.483 289 F HA 0.634 5.142 4.527 -0.032 0.000 0.329 289 F C 0.976 176.813 175.800 0.063 0.000 1.064 289 F CA -0.075 57.987 58.000 0.104 0.000 0.986 289 F CB 1.814 40.846 39.000 0.053 0.000 1.218 289 F HN 0.822 nan 8.300 nan 0.000 0.484 290 S N 0.209 116.075 115.700 0.276 0.000 2.606 290 S HA 0.008 4.459 4.470 -0.033 0.000 0.257 290 S C 1.223 175.890 174.600 0.111 0.000 1.327 290 S CA -0.140 58.145 58.200 0.141 0.000 0.984 290 S CB 0.759 64.020 63.200 0.102 0.000 0.941 290 S HN 0.804 nan 8.310 nan 0.000 0.576 291 E N 0.659 120.893 120.200 0.057 0.000 2.112 291 E HA -0.007 4.324 4.350 -0.033 0.000 0.190 291 E C 2.045 178.690 176.600 0.076 0.000 0.979 291 E CA 0.895 57.338 56.400 0.071 0.000 0.814 291 E CB -0.300 29.433 29.700 0.055 0.000 0.762 291 E HN 0.730 nan 8.360 nan 0.000 0.460 292 A N 0.998 123.811 122.820 -0.011 0.000 2.014 292 A HA -0.140 4.160 4.320 -0.033 0.000 0.218 292 A C 1.592 179.133 177.584 -0.071 0.000 1.163 292 A CA 1.335 53.317 52.037 -0.092 0.000 0.652 292 A CB -0.134 18.804 19.000 -0.103 0.000 0.808 292 A HN 0.164 nan 8.150 nan 0.000 0.449 293 D N -0.753 119.637 120.400 -0.017 0.000 2.123 293 D HA -0.110 4.510 4.640 -0.033 0.000 0.200 293 D C 1.908 178.181 176.300 -0.045 0.000 0.976 293 D CA 1.063 55.030 54.000 -0.054 0.000 0.831 293 D CB -0.339 40.508 40.800 0.079 0.000 0.974 293 D HN 0.332 nan 8.370 nan 0.000 0.469 294 M N 1.020 120.671 119.600 0.086 0.000 2.175 294 M HA -0.124 4.337 4.480 -0.033 0.000 0.264 294 M C 2.098 178.511 176.300 0.188 0.000 1.063 294 M CA 1.133 56.522 55.300 0.149 0.000 1.119 294 M CB -0.341 32.337 32.600 0.131 0.000 1.377 294 M HN -0.102 nan 8.290 nan 0.000 0.415 295 R N -0.554 120.061 120.500 0.191 0.000 2.119 295 R HA -0.253 4.067 4.340 -0.033 0.000 0.246 295 R C 2.199 178.576 176.300 0.128 0.000 1.146 295 R CA 2.299 58.522 56.100 0.204 0.000 0.962 295 R CB -0.836 29.342 30.300 -0.203 0.000 0.863 295 R HN 0.426 nan 8.270 nan 0.000 0.442 296 F N 0.480 120.313 119.950 -0.194 0.000 2.046 296 F HA -0.284 4.223 4.527 -0.032 0.000 0.297 296 F C 1.730 177.394 175.800 -0.228 0.000 1.123 296 F CA 1.751 59.559 58.000 -0.319 0.000 1.199 296 F CB -0.667 38.034 39.000 -0.498 0.000 0.972 296 F HN 0.012 nan 8.300 nan 0.000 0.474 297 Y N 0.643 120.942 120.300 -0.000 0.000 2.128 297 Y HA -0.180 4.350 4.550 -0.033 0.000 0.284 297 Y C 2.701 178.520 175.900 -0.136 0.000 1.154 297 Y CA 1.208 59.236 58.100 -0.120 0.000 1.149 297 Y CB -1.613 36.793 38.460 -0.090 0.000 0.976 297 Y HN 0.201 nan 8.280 nan 0.000 0.505 298 A N 0.155 123.080 122.820 0.177 0.000 1.883 298 A HA -0.204 4.097 4.320 -0.033 0.000 0.217 298 A C 2.504 180.130 177.584 0.071 0.000 1.186 298 A CA 2.308 54.475 52.037 0.217 0.000 0.624 298 A CB -1.355 17.933 19.000 0.481 0.000 0.822 298 A HN 0.426 nan 8.150 nan 0.000 0.444 299 A N -0.423 122.371 122.820 -0.043 0.000 1.902 299 A HA -0.177 4.123 4.320 -0.033 0.000 0.217 299 A C 1.950 179.349 177.584 -0.307 0.000 1.181 299 A CA 1.648 53.523 52.037 -0.270 0.000 0.623 299 A CB -0.490 18.143 19.000 -0.612 0.000 0.818 299 A HN 0.657 nan 8.150 nan 0.000 0.443 300 E N -0.545 119.345 120.200 -0.518 0.000 2.152 300 E HA -0.068 4.263 4.350 -0.033 0.000 0.192 300 E C 1.834 178.081 176.600 -0.587 0.000 0.983 300 E CA 0.948 56.839 56.400 -0.849 0.000 0.818 300 E CB -0.219 29.074 29.700 -0.677 0.000 0.758 300 E HN 0.710 nan 8.360 nan 0.000 0.467 301 I N 0.946 121.360 120.570 -0.261 0.000 2.394 301 I HA -0.227 3.924 4.170 -0.033 0.000 0.251 301 I C 2.272 178.299 176.117 -0.150 0.000 1.136 301 I CA 0.806 62.013 61.300 -0.156 0.000 1.425 301 I CB -0.101 37.853 38.000 -0.077 0.000 1.079 301 I HN 0.059 nan 8.210 nan 0.000 0.425 302 I N 0.430 120.939 120.570 -0.102 0.000 2.179 302 I HA -0.297 3.854 4.170 -0.033 0.000 0.242 302 I C 2.361 178.436 176.117 -0.070 0.000 1.088 302 I CA 1.533 62.825 61.300 -0.014 0.000 1.357 302 I CB -0.222 37.777 38.000 -0.001 0.000 1.051 302 I HN 0.167 nan 8.210 nan 0.000 0.409 303 L N 0.110 121.251 121.223 -0.136 0.000 2.201 303 L HA -0.120 4.201 4.340 -0.033 0.000 0.212 303 L C 2.594 179.503 176.870 0.064 0.000 1.105 303 L CA 1.263 56.083 54.840 -0.035 0.000 0.775 303 L CB -1.111 40.927 42.059 -0.036 0.000 0.913 303 L HN 0.345 nan 8.230 nan 0.000 0.440 304 G N 0.280 109.065 108.800 -0.025 0.000 2.404 304 G HA2 -0.198 3.742 3.960 -0.033 0.000 0.215 304 G HA3 -0.198 3.742 3.960 -0.033 0.000 0.215 304 G C 1.625 176.477 174.900 -0.080 0.000 1.174 304 G CA 0.414 45.529 45.100 0.025 0.000 0.780 304 G HN 0.218 nan 8.290 nan 0.000 0.537 305 L N 0.148 121.228 121.223 -0.237 0.000 2.093 305 L HA -0.027 4.293 4.340 -0.033 0.000 0.208 305 L C 2.744 179.282 176.870 -0.554 0.000 1.085 305 L CA 1.351 55.874 54.840 -0.528 0.000 0.755 305 L CB -0.321 41.249 42.059 -0.815 0.000 0.904 305 L HN 0.356 nan 8.230 nan 0.000 0.435 306 E N -0.347 119.731 120.200 -0.203 0.000 2.118 306 E HA -0.316 4.014 4.350 -0.033 0.000 0.195 306 E C 2.078 178.690 176.600 0.021 0.000 0.992 306 E CA 1.519 57.899 56.400 -0.034 0.000 0.804 306 E CB 0.003 29.724 29.700 0.034 0.000 0.741 306 E HN 0.529 nan 8.360 nan 0.000 0.458 307 H N -0.194 118.862 119.070 -0.023 0.000 2.326 307 H HA -0.037 4.500 4.556 -0.033 0.000 0.301 307 H C 2.040 177.374 175.328 0.009 0.000 1.081 307 H CA 2.209 58.270 56.048 0.021 0.000 1.334 307 H CB 0.038 29.838 29.762 0.064 0.000 1.385 307 H HN 0.146 nan 8.280 nan 0.000 0.504 308 M N -1.026 118.632 119.600 0.097 0.000 2.254 308 M HA -0.121 4.339 4.480 -0.033 0.000 0.265 308 M C 1.834 178.238 176.300 0.174 0.000 1.066 308 M CA 1.438 56.811 55.300 0.121 0.000 1.123 308 M CB -0.203 32.496 32.600 0.165 0.000 1.388 308 M HN 0.518 nan 8.290 nan 0.000 0.425 309 H N -0.427 118.632 119.070 -0.019 0.000 2.428 309 H HA 0.009 4.545 4.556 -0.033 0.000 0.296 309 H C 1.390 176.557 175.328 -0.268 0.000 1.062 309 H CA 0.651 56.692 56.048 -0.011 0.000 1.350 309 H CB -0.017 29.780 29.762 0.059 0.000 1.403 309 H HN 0.512 nan 8.280 nan 0.000 0.533 310 N N 0.923 119.530 118.700 -0.155 0.000 2.550 310 N HA -0.050 4.671 4.740 -0.033 0.000 0.186 310 N C 0.785 176.016 175.510 -0.466 0.000 1.110 310 N CA 0.280 53.119 53.050 -0.351 0.000 0.912 310 N CB 0.221 38.581 38.487 -0.211 0.000 0.968 310 N HN 0.316 nan 8.380 nan 0.000 0.448 311 R N 0.064 120.356 120.500 -0.348 0.000 2.613 311 R HA 0.156 4.477 4.340 -0.033 0.000 0.361 311 R C -0.637 175.616 176.300 -0.079 0.000 1.072 311 R CA -0.319 55.677 56.100 -0.174 0.000 1.089 311 R CB 0.048 30.284 30.300 -0.107 0.000 1.343 311 R HN 0.037 nan 8.270 nan 0.000 0.571 312 F N -0.308 119.520 119.950 -0.205 0.000 2.943 312 F HA -0.251 4.256 4.527 -0.034 0.000 0.258 312 F C -0.447 175.108 175.800 -0.410 0.000 0.995 312 F CA 0.157 57.742 58.000 -0.692 0.000 0.896 312 F CB -1.570 36.889 39.000 -0.901 0.000 0.821 312 F HN -0.160 nan 8.300 nan 0.000 0.828 313 V N 0.341 120.370 119.914 0.192 0.000 2.735 313 V HA 0.739 4.839 4.120 -0.033 0.000 0.310 313 V C -0.022 176.349 176.094 0.461 0.000 1.061 313 V CA -1.078 61.414 62.300 0.320 0.000 0.913 313 V CB 2.305 34.250 31.823 0.204 0.000 1.005 313 V HN 0.026 nan 8.190 nan 0.000 0.428 314 V N 3.368 123.509 119.914 0.378 0.000 2.513 314 V HA 0.319 4.419 4.120 -0.033 0.000 0.299 314 V C 0.207 176.448 176.094 0.245 0.000 1.035 314 V CA -0.353 62.095 62.300 0.248 0.000 0.889 314 V CB 1.541 33.435 31.823 0.118 0.000 0.988 314 V HN 0.869 nan 8.190 nan 0.000 0.440 315 Y N 3.466 123.829 120.300 0.106 0.000 2.262 315 Y HA 0.066 4.596 4.550 -0.033 0.000 0.295 315 Y C 2.011 177.940 175.900 0.049 0.000 1.121 315 Y CA 1.416 59.552 58.100 0.060 0.000 1.144 315 Y CB 0.127 38.599 38.460 0.019 0.000 1.043 315 Y HN 0.718 nan 8.280 nan 0.000 0.528 316 R N -1.437 119.083 120.500 0.032 0.000 3.902 316 R HA -0.269 4.051 4.340 -0.033 0.000 0.445 316 R C 0.190 176.427 176.300 -0.105 0.000 0.709 316 R CA 1.554 57.632 56.100 -0.037 0.000 1.607 316 R CB -2.043 28.244 30.300 -0.023 0.000 2.233 316 R HN 0.339 nan 8.270 nan 0.000 0.430 317 D N 0.864 121.067 120.400 -0.327 0.000 2.643 317 D HA 0.169 4.789 4.640 -0.033 0.000 0.244 317 D C -0.669 175.642 176.300 0.019 0.000 1.257 317 D CA -0.357 53.496 54.000 -0.246 0.000 0.831 317 D CB 0.208 40.753 40.800 -0.426 0.000 1.043 317 D HN 0.019 nan 8.370 nan 0.000 0.488 318 L N 2.359 123.692 121.223 0.182 0.000 2.456 318 L HA 0.219 4.539 4.340 -0.033 0.000 0.277 318 L C -0.078 176.697 176.870 -0.159 0.000 1.124 318 L CA 0.604 55.551 54.840 0.178 0.000 0.880 318 L CB -0.406 41.742 42.059 0.148 0.000 1.192 318 L HN 0.095 nan 8.230 nan 0.000 0.463 319 K N 3.462 123.722 120.400 -0.233 0.000 2.587 319 K HA 0.437 4.737 4.320 -0.033 0.000 0.276 319 K C -2.858 173.594 176.600 -0.248 0.000 0.956 319 K CA -1.519 54.432 56.287 -0.561 0.000 0.857 319 K CB 0.959 32.928 32.500 -0.885 0.000 1.431 319 K HN -0.013 nan 8.250 nan 0.000 0.420 320 P HA -0.280 nan 4.420 nan 0.000 0.217 320 P C 1.269 178.582 177.300 0.022 0.000 1.151 320 P CA 2.544 65.623 63.100 -0.034 0.000 0.849 320 P CB -0.014 31.732 31.700 0.076 0.000 0.787 321 A N -0.741 122.089 122.820 0.018 0.000 1.972 321 A HA -0.191 4.110 4.320 -0.033 0.000 0.219 321 A C 1.972 179.583 177.584 0.045 0.000 1.169 321 A CA 1.642 53.718 52.037 0.064 0.000 0.635 321 A CB -1.176 17.834 19.000 0.017 0.000 0.810 321 A HN 0.158 nan 8.150 nan 0.000 0.446 322 N N -0.660 118.054 118.700 0.024 0.000 2.383 322 N HA 0.144 4.865 4.740 -0.033 0.000 0.192 322 N C -0.765 174.762 175.510 0.028 0.000 1.141 322 N CA 0.279 53.370 53.050 0.068 0.000 0.851 322 N CB 0.106 38.697 38.487 0.174 0.000 0.976 322 N HN 0.324 nan 8.380 nan 0.000 0.465 323 I N 1.269 121.840 120.570 0.002 0.000 2.339 323 I HA 0.275 4.425 4.170 -0.033 0.000 0.290 323 I C -0.122 176.011 176.117 0.028 0.000 0.994 323 I CA -0.329 60.962 61.300 -0.015 0.000 1.191 323 I CB 1.401 39.364 38.000 -0.061 0.000 1.343 323 I HN -0.227 nan 8.210 nan 0.000 0.458 324 L N 6.440 127.690 121.223 0.045 0.000 2.334 324 L HA 0.609 4.929 4.340 -0.033 0.000 0.273 324 L C -0.854 176.080 176.870 0.106 0.000 1.013 324 L CA -0.989 53.898 54.840 0.079 0.000 0.816 324 L CB 1.516 43.613 42.059 0.064 0.000 1.278 324 L HN 0.295 nan 8.230 nan 0.000 0.431 325 L N 1.542 122.849 121.223 0.140 0.000 2.325 325 L HA 0.383 4.703 4.340 -0.033 0.000 0.278 325 L C 0.081 177.028 176.870 0.127 0.000 1.023 325 L CA -0.351 54.582 54.840 0.154 0.000 0.811 325 L CB 1.342 43.488 42.059 0.145 0.000 1.249 325 L HN 0.593 nan 8.230 nan 0.000 0.431 326 D N 0.730 121.210 120.400 0.133 0.000 2.478 326 D HA 0.018 4.638 4.640 -0.033 0.000 0.274 326 D C 0.821 177.148 176.300 0.045 0.000 1.234 326 D CA -0.371 53.681 54.000 0.088 0.000 1.069 326 D CB 0.432 41.295 40.800 0.104 0.000 1.113 326 D HN 0.645 nan 8.370 nan 0.000 0.571 327 E N -1.099 119.071 120.200 -0.050 0.000 2.070 327 E HA -0.272 4.058 4.350 -0.033 0.000 0.197 327 E C 1.775 178.277 176.600 -0.162 0.000 1.004 327 E CA 1.257 57.560 56.400 -0.162 0.000 0.805 327 E CB -0.065 29.432 29.700 -0.338 0.000 0.744 327 E HN 0.423 nan 8.360 nan 0.000 0.451 328 H N -1.710 117.411 119.070 0.084 0.000 2.529 328 H HA 0.105 4.642 4.556 -0.033 0.000 0.277 328 H C 1.448 176.785 175.328 0.015 0.000 0.999 328 H CA 1.138 57.232 56.048 0.077 0.000 1.256 328 H CB 0.921 30.784 29.762 0.169 0.000 1.402 328 H HN 0.476 nan 8.280 nan 0.000 0.566 329 G N 0.373 109.250 108.800 0.129 0.000 2.184 329 G HA2 -0.201 3.739 3.960 -0.033 0.000 0.206 329 G HA3 -0.201 3.739 3.960 -0.033 0.000 0.206 329 G C 0.091 175.059 174.900 0.113 0.000 0.995 329 G CA -0.278 44.849 45.100 0.045 0.000 0.651 329 G HN 0.425 nan 8.290 nan 0.000 0.511 330 H N -0.064 119.166 119.070 0.267 0.000 2.660 330 H HA 0.516 5.052 4.556 -0.032 0.000 0.374 330 H C 0.766 176.263 175.328 0.282 0.000 1.291 330 H CA 0.969 57.231 56.048 0.356 0.000 1.437 330 H CB 1.636 31.560 29.762 0.271 0.000 1.509 330 H HN 0.603 nan 8.280 nan 0.000 0.614 331 V N -0.289 119.874 119.914 0.415 0.000 3.046 331 V HA 0.720 4.820 4.120 -0.033 0.000 0.316 331 V C -0.126 176.097 176.094 0.216 0.000 1.104 331 V CA -1.051 61.413 62.300 0.274 0.000 1.006 331 V CB 2.542 34.517 31.823 0.254 0.000 1.058 331 V HN 0.683 nan 8.190 nan 0.000 0.440 332 R N 1.335 121.905 120.500 0.118 0.000 2.668 332 R HA 0.647 4.968 4.340 -0.033 0.000 0.272 332 R C -1.384 174.911 176.300 -0.008 0.000 1.019 332 R CA -0.810 55.325 56.100 0.058 0.000 0.894 332 R CB 2.554 32.866 30.300 0.019 0.000 1.228 332 R HN 0.768 nan 8.270 nan 0.000 0.460 333 I N 0.939 121.464 120.570 -0.076 0.000 2.519 333 I HA 0.137 4.287 4.170 -0.033 0.000 0.287 333 I C 0.876 176.920 176.117 -0.122 0.000 1.047 333 I CA 0.313 61.495 61.300 -0.195 0.000 1.381 333 I CB 1.687 39.426 38.000 -0.433 0.000 1.417 333 I HN 0.598 nan 8.210 nan 0.000 0.540 334 S N 2.761 118.435 115.700 -0.043 0.000 4.337 334 S HA 0.091 4.542 4.470 -0.033 0.000 0.207 334 S C -0.043 174.664 174.600 0.178 0.000 1.031 334 S CA -0.301 57.934 58.200 0.059 0.000 1.792 334 S CB 0.274 63.509 63.200 0.058 0.000 0.767 334 S HN 0.740 nan 8.310 nan 0.000 0.736 335 D N 1.792 122.284 120.400 0.152 0.000 5.758 335 D HA -0.105 4.515 4.640 -0.033 0.000 0.222 335 D C 0.644 177.023 176.300 0.133 0.000 1.450 335 D CA 0.427 54.490 54.000 0.105 0.000 0.892 335 D CB -0.556 40.283 40.800 0.066 0.000 1.395 335 D HN 0.405 nan 8.370 nan 0.000 0.804 336 L N 2.482 123.765 121.223 0.100 0.000 2.599 336 L HA 0.073 4.393 4.340 -0.033 0.000 0.230 336 L C 2.462 179.310 176.870 -0.037 0.000 1.141 336 L CA 0.383 55.279 54.840 0.095 0.000 0.877 336 L CB 0.045 42.155 42.059 0.085 0.000 1.009 336 L HN 0.455 nan 8.230 nan 0.000 0.447 337 G N 0.541 109.308 108.800 -0.056 0.000 2.469 337 G HA2 -0.263 3.677 3.960 -0.033 0.000 0.219 337 G HA3 -0.263 3.677 3.960 -0.033 0.000 0.219 337 G C 1.250 176.122 174.900 -0.046 0.000 1.150 337 G CA 0.705 45.783 45.100 -0.037 0.000 0.763 337 G HN 0.289 nan 8.290 nan 0.000 0.561 338 L N 1.175 122.332 121.223 -0.110 0.000 2.612 338 L HA 0.470 4.790 4.340 -0.033 0.000 0.230 338 L C 1.787 178.583 176.870 -0.122 0.000 1.140 338 L CA -0.079 54.694 54.840 -0.112 0.000 0.896 338 L CB -0.399 41.572 42.059 -0.147 0.000 1.065 338 L HN 0.271 nan 8.230 nan 0.000 0.447 339 A N -1.102 121.652 122.820 -0.111 0.000 2.292 339 A HA 0.477 4.778 4.320 -0.033 0.000 0.265 339 A C -0.065 177.541 177.584 0.037 0.000 1.133 339 A CA -0.096 51.926 52.037 -0.025 0.000 0.807 339 A CB 0.421 19.459 19.000 0.063 0.000 1.102 339 A HN 0.345 nan 8.150 nan 0.000 0.502 340 C N 0.012 119.369 119.300 0.096 0.000 3.113 340 C HA 0.521 4.962 4.460 -0.033 0.000 0.376 340 C C -1.616 173.475 174.990 0.169 0.000 1.077 340 C CA -0.816 58.262 59.018 0.101 0.000 1.253 340 C CB 0.891 28.677 27.740 0.078 0.000 1.637 340 C HN 0.941 nan 8.230 nan 0.000 0.535 341 D N 2.917 123.389 120.400 0.121 0.000 2.280 341 D HA 0.403 5.023 4.640 -0.033 0.000 0.243 341 D C 0.239 176.620 176.300 0.135 0.000 1.129 341 D CA -0.453 53.611 54.000 0.107 0.000 0.848 341 D CB 0.543 41.365 40.800 0.036 0.000 1.107 341 D HN 0.548 nan 8.370 nan 0.000 0.471 342 F N 1.559 121.533 119.950 0.041 0.000 2.683 342 F HA 0.211 4.719 4.527 -0.032 0.000 0.306 342 F C 1.641 177.438 175.800 -0.005 0.000 1.102 342 F CA -0.255 57.748 58.000 0.005 0.000 1.244 342 F CB -0.393 38.605 39.000 -0.003 0.000 1.029 342 F HN 0.221 nan 8.300 nan 0.000 0.545 343 S N 0.667 116.142 115.700 -0.375 0.000 2.382 343 S HA -0.162 4.288 4.470 -0.033 0.000 0.228 343 S C 1.659 176.084 174.600 -0.292 0.000 1.027 343 S CA 1.155 59.050 58.200 -0.508 0.000 0.991 343 S CB -0.352 62.569 63.200 -0.467 0.000 0.823 343 S HN 0.582 nan 8.310 nan 0.000 0.469 344 K N 0.944 121.252 120.400 -0.153 0.000 2.107 344 K HA 0.266 4.567 4.320 -0.033 0.000 0.211 344 K C 0.796 177.373 176.600 -0.038 0.000 1.024 344 K CA 0.492 56.722 56.287 -0.094 0.000 0.953 344 K CB 0.023 32.482 32.500 -0.069 0.000 0.831 344 K HN 0.246 nan 8.250 nan 0.000 0.454 345 K N 1.489 121.886 120.400 -0.005 0.000 2.318 345 K HA 0.228 4.528 4.320 -0.033 0.000 0.249 345 K C -1.278 175.348 176.600 0.043 0.000 0.942 345 K CA -0.520 55.779 56.287 0.019 0.000 0.808 345 K CB 1.683 34.191 32.500 0.014 0.000 1.189 345 K HN -0.111 nan 8.250 nan 0.000 0.428 346 K N 3.746 124.166 120.400 0.034 0.000 2.143 346 K HA 0.327 4.627 4.320 -0.033 0.000 0.272 346 K C -2.150 174.395 176.600 -0.093 0.000 1.001 346 K CA -1.772 54.497 56.287 -0.031 0.000 0.915 346 K CB 1.052 33.521 32.500 -0.052 0.000 1.047 346 K HN 0.491 nan 8.250 nan 0.000 0.458 347 P HA 0.141 nan 4.420 nan 0.000 0.293 347 P C -0.416 176.665 177.300 -0.365 0.000 1.304 347 P CA -0.031 62.827 63.100 -0.403 0.000 0.767 347 P CB 0.639 32.042 31.700 -0.495 0.000 1.247 348 H N -3.474 115.509 119.070 -0.145 0.000 3.840 348 H HA 0.355 4.892 4.556 -0.033 0.000 0.253 348 H C 0.522 175.984 175.328 0.223 0.000 1.059 348 H CA -0.167 55.928 56.048 0.078 0.000 1.141 348 H CB -0.537 29.241 29.762 0.027 0.000 1.385 348 H HN 0.433 nan 8.280 nan 0.000 0.744 349 A N 2.226 125.061 122.820 0.026 0.000 2.386 349 A HA 0.342 4.643 4.320 -0.033 0.000 0.246 349 A C 0.867 178.527 177.584 0.127 0.000 1.089 349 A CA 0.308 52.389 52.037 0.072 0.000 0.790 349 A CB 0.070 19.059 19.000 -0.018 0.000 1.042 349 A HN 0.520 nan 8.150 nan 0.000 0.497 350 S N 0.623 116.360 115.700 0.062 0.000 3.036 350 S HA 0.454 4.904 4.470 -0.033 0.000 0.301 350 S C -0.387 174.232 174.600 0.032 0.000 1.205 350 S CA -0.629 57.583 58.200 0.020 0.000 0.999 350 S CB -0.401 62.800 63.200 0.001 0.000 1.337 350 S HN 0.580 nan 8.310 nan 0.000 0.515 351 V N 3.086 123.021 119.914 0.036 0.000 2.483 351 V HA 0.923 5.023 4.120 -0.033 0.000 0.295 351 V C 0.888 176.989 176.094 0.013 0.000 1.035 351 V CA 0.495 62.817 62.300 0.035 0.000 0.896 351 V CB 0.679 32.531 31.823 0.047 0.000 0.986 351 V HN 1.282 nan 8.190 nan 0.000 0.447 352 G N 3.388 112.197 108.800 0.015 0.000 2.384 352 G HA2 -0.031 3.910 3.960 -0.033 0.000 0.668 352 G HA3 -0.031 3.910 3.960 -0.033 0.000 0.668 352 G C -0.443 174.471 174.900 0.023 0.000 1.280 352 G CA -0.548 44.551 45.100 -0.002 0.000 0.992 352 G HN 0.684 nan 8.290 nan 0.000 0.512 353 T N 1.516 116.082 114.554 0.019 0.000 2.779 353 T HA 0.371 4.701 4.350 -0.033 0.000 0.296 353 T C 1.344 176.053 174.700 0.015 0.000 0.938 353 T CA 0.542 62.624 62.100 -0.030 0.000 1.119 353 T CB 0.212 69.134 68.868 0.090 0.000 0.891 353 T HN 0.715 nan 8.240 nan 0.000 0.526 354 H N 1.766 120.883 119.070 0.078 0.000 2.572 354 H HA 0.166 4.702 4.556 -0.033 0.000 0.278 354 H C 1.510 176.847 175.328 0.016 0.000 1.050 354 H CA 0.036 56.101 56.048 0.028 0.000 1.168 354 H CB -0.214 29.536 29.762 -0.020 0.000 1.316 354 H HN 0.733 nan 8.280 nan 0.000 0.610 355 G N -0.099 108.691 108.800 -0.017 0.000 2.796 355 G HA2 -0.027 3.913 3.960 -0.033 0.000 0.210 355 G HA3 -0.027 3.913 3.960 -0.033 0.000 0.210 355 G C 0.507 175.284 174.900 -0.205 0.000 1.146 355 G CA -0.149 44.854 45.100 -0.162 0.000 0.779 355 G HN 0.393 nan 8.290 nan 0.000 0.535 356 Y N -0.137 120.281 120.300 0.197 0.000 2.527 356 Y HA 0.462 4.992 4.550 -0.033 0.000 0.247 356 Y C 1.345 177.410 175.900 0.275 0.000 1.138 356 Y CA -0.744 57.510 58.100 0.257 0.000 1.228 356 Y CB 0.203 38.761 38.460 0.164 0.000 1.252 356 Y HN -0.043 nan 8.280 nan 0.000 0.531 357 M N 0.810 120.572 119.600 0.271 0.000 2.240 357 M HA 0.416 4.876 4.480 -0.033 0.000 0.333 357 M C 0.579 176.836 176.300 -0.072 0.000 1.110 357 M CA -0.293 55.060 55.300 0.088 0.000 1.173 357 M CB 0.721 33.316 32.600 -0.009 0.000 1.458 357 M HN 0.221 nan 8.290 nan 0.000 0.458 358 A N 2.918 125.547 122.820 -0.319 0.000 2.259 358 A HA 0.453 4.754 4.320 -0.033 0.000 0.278 358 A C -1.904 175.250 177.584 -0.716 0.000 1.107 358 A CA -1.405 50.088 52.037 -0.907 0.000 0.828 358 A CB -0.387 18.253 19.000 -0.599 0.000 1.111 358 A HN 0.592 nan 8.150 nan 0.000 0.498 359 P HA -0.125 nan 4.420 nan 0.000 0.216 359 P C 0.643 177.780 177.300 -0.271 0.000 1.153 359 P CA 1.701 64.551 63.100 -0.416 0.000 0.848 359 P CB 0.075 31.583 31.700 -0.321 0.000 0.787 360 E N -0.632 119.416 120.200 -0.254 0.000 2.152 360 E HA -0.084 4.246 4.350 -0.033 0.000 0.192 360 E C 1.937 178.448 176.600 -0.150 0.000 0.983 360 E CA 0.740 57.065 56.400 -0.125 0.000 0.818 360 E CB -1.294 28.390 29.700 -0.025 0.000 0.758 360 E HN 0.043 nan 8.360 nan 0.000 0.467 361 V N 1.243 120.899 119.914 -0.430 0.000 2.295 361 V HA -0.247 3.854 4.120 -0.033 0.000 0.246 361 V C 2.259 178.247 176.094 -0.177 0.000 1.049 361 V CA 1.556 63.543 62.300 -0.522 0.000 1.024 361 V CB -0.604 30.813 31.823 -0.677 0.000 0.648 361 V HN 0.216 nan 8.190 nan 0.000 0.447 362 L N -0.661 120.454 121.223 -0.181 0.000 2.012 362 L HA -0.173 4.148 4.340 -0.033 0.000 0.210 362 L C 1.432 178.269 176.870 -0.055 0.000 1.073 362 L CA 1.145 55.921 54.840 -0.107 0.000 0.748 362 L CB -0.548 41.426 42.059 -0.141 0.000 0.891 362 L HN 0.358 nan 8.230 nan 0.000 0.431 363 Q N 1.924 121.688 119.800 -0.060 0.000 2.275 363 Q HA -0.027 4.294 4.340 -0.033 0.000 0.293 363 Q C -0.412 175.607 176.000 0.031 0.000 1.129 363 Q CA 0.478 56.270 55.803 -0.019 0.000 0.971 363 Q CB 0.130 28.854 28.738 -0.023 0.000 1.098 363 Q HN 0.225 nan 8.270 nan 0.000 0.386 364 K N 1.370 121.789 120.400 0.032 0.000 2.383 364 K HA 0.143 4.444 4.320 -0.033 0.000 0.286 364 K C 0.856 177.502 176.600 0.076 0.000 1.051 364 K CA 0.487 56.813 56.287 0.065 0.000 0.974 364 K CB 0.494 33.021 32.500 0.045 0.000 0.968 364 K HN 0.908 nan 8.250 nan 0.000 0.475 365 G N 1.432 110.320 108.800 0.147 0.000 2.143 365 G HA2 -0.230 3.710 3.960 -0.033 0.000 0.248 365 G HA3 -0.230 3.710 3.960 -0.033 0.000 0.248 365 G C -0.066 174.838 174.900 0.008 0.000 0.991 365 G CA -0.200 44.936 45.100 0.061 0.000 0.689 365 G HN 0.420 nan 8.290 nan 0.000 0.522 366 V N 0.852 120.825 119.914 0.099 0.000 2.398 366 V HA 0.769 4.869 4.120 -0.033 0.000 0.286 366 V C 0.845 177.042 176.094 0.173 0.000 1.026 366 V CA -0.369 61.980 62.300 0.082 0.000 0.868 366 V CB 1.441 33.298 31.823 0.057 0.000 0.982 366 V HN 1.036 nan 8.190 nan 0.000 0.443 367 A N 5.556 128.437 122.820 0.102 0.000 2.371 367 A HA 0.750 5.050 4.320 -0.033 0.000 0.257 367 A C -0.629 177.033 177.584 0.130 0.000 1.089 367 A CA -0.024 52.064 52.037 0.084 0.000 0.794 367 A CB 0.237 19.246 19.000 0.016 0.000 1.029 367 A HN 1.149 nan 8.150 nan 0.000 0.488 368 Y N -0.431 119.866 120.300 -0.004 0.000 2.728 368 Y HA 0.785 5.315 4.550 -0.033 0.000 0.330 368 Y C -0.559 175.252 175.900 -0.148 0.000 1.234 368 Y CA -0.674 57.387 58.100 -0.065 0.000 1.070 368 Y CB 1.175 39.594 38.460 -0.068 0.000 1.300 368 Y HN 0.691 nan 8.280 nan 0.000 0.467 369 D N -1.167 119.217 120.400 -0.027 0.000 3.831 369 D HA 0.101 4.722 4.640 -0.033 0.000 0.327 369 D C 0.907 176.919 176.300 -0.480 0.000 1.505 369 D CA 0.216 53.904 54.000 -0.519 0.000 0.976 369 D CB 0.117 40.490 40.800 -0.711 0.000 1.421 369 D HN 0.707 nan 8.370 nan 0.000 0.624 370 S N 0.194 115.365 115.700 -0.882 0.000 2.413 370 S HA -0.290 4.160 4.470 -0.033 0.000 0.237 370 S C 2.008 176.451 174.600 -0.262 0.000 1.044 370 S CA 2.820 60.588 58.200 -0.720 0.000 1.024 370 S CB -1.372 61.350 63.200 -0.796 0.000 0.829 370 S HN 0.704 nan 8.310 nan 0.000 0.475 371 S N 3.365 119.051 115.700 -0.023 0.000 2.389 371 S HA -0.202 4.248 4.470 -0.033 0.000 0.231 371 S C 2.087 176.802 174.600 0.191 0.000 1.052 371 S CA 1.388 59.716 58.200 0.213 0.000 1.053 371 S CB -1.351 61.938 63.200 0.147 0.000 0.886 371 S HN 1.021 nan 8.310 nan 0.000 0.456 372 A N 2.158 125.014 122.820 0.059 0.000 1.940 372 A HA -0.148 4.153 4.320 -0.033 0.000 0.219 372 A C 1.974 179.611 177.584 0.090 0.000 1.176 372 A CA 1.783 53.831 52.037 0.018 0.000 0.631 372 A CB -0.939 17.970 19.000 -0.151 0.000 0.814 372 A HN 0.522 nan 8.150 nan 0.000 0.446 373 D N -1.131 119.274 120.400 0.008 0.000 2.144 373 D HA -0.156 4.464 4.640 -0.033 0.000 0.199 373 D C 1.657 177.932 176.300 -0.042 0.000 0.984 373 D CA 1.025 54.996 54.000 -0.049 0.000 0.834 373 D CB -0.362 40.358 40.800 -0.134 0.000 0.955 373 D HN 0.790 nan 8.370 nan 0.000 0.465 374 W N -0.117 121.319 121.300 0.226 0.000 2.436 374 W HA -0.006 4.633 4.660 -0.034 0.000 0.284 374 W C 2.120 178.749 176.519 0.183 0.000 1.225 374 W CA -0.307 57.145 57.345 0.179 0.000 1.271 374 W CB -0.564 28.990 29.460 0.157 0.000 1.114 374 W HN -0.100 nan 8.180 nan 0.000 0.559 375 F N 1.350 121.469 119.950 0.283 0.000 2.146 375 F HA -0.236 4.271 4.527 -0.033 0.000 0.298 375 F C 2.413 178.337 175.800 0.205 0.000 1.096 375 F CA 2.069 60.195 58.000 0.210 0.000 1.275 375 F CB -0.428 38.660 39.000 0.148 0.000 1.008 375 F HN -0.304 nan 8.300 nan 0.000 0.480 376 S N 0.689 116.637 115.700 0.413 0.000 2.382 376 S HA -0.195 4.255 4.470 -0.033 0.000 0.228 376 S C 1.814 176.547 174.600 0.222 0.000 1.027 376 S CA 1.263 59.658 58.200 0.326 0.000 0.991 376 S CB -0.679 62.658 63.200 0.228 0.000 0.823 376 S HN 0.371 nan 8.310 nan 0.000 0.469 377 L N 2.476 123.807 121.223 0.180 0.000 1.994 377 L HA 0.056 4.377 4.340 -0.033 0.000 0.208 377 L C 2.390 179.348 176.870 0.146 0.000 1.071 377 L CA 2.129 57.063 54.840 0.157 0.000 0.745 377 L CB -1.508 40.686 42.059 0.226 0.000 0.892 377 L HN 0.293 nan 8.230 nan 0.000 0.431 378 G N -0.989 107.876 108.800 0.109 0.000 2.513 378 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.219 378 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.219 378 G C 1.625 176.545 174.900 0.034 0.000 1.160 378 G CA 1.265 46.377 45.100 0.020 0.000 0.767 378 G HN 0.577 nan 8.290 nan 0.000 0.571 379 C N -0.003 119.319 119.300 0.037 0.000 2.413 379 C HA -0.014 4.426 4.460 -0.033 0.000 0.277 379 C C 2.778 177.967 174.990 0.332 0.000 1.265 379 C CA 1.299 60.396 59.018 0.132 0.000 1.752 379 C CB -0.880 27.039 27.740 0.299 0.000 1.998 379 C HN 0.607 nan 8.230 nan 0.000 0.489 380 M N 0.193 119.985 119.600 0.321 0.000 2.098 380 M HA -0.041 4.420 4.480 -0.033 0.000 0.262 380 M C 2.057 178.468 176.300 0.186 0.000 1.072 380 M CA 1.775 57.229 55.300 0.256 0.000 1.133 380 M CB -0.255 32.400 32.600 0.092 0.000 1.344 380 M HN 0.286 nan 8.290 nan 0.000 0.414 381 L N -0.343 120.963 121.223 0.138 0.000 2.127 381 L HA -0.218 4.102 4.340 -0.033 0.000 0.211 381 L C 2.483 179.395 176.870 0.070 0.000 1.089 381 L CA 1.413 56.300 54.840 0.078 0.000 0.757 381 L CB -0.959 41.121 42.059 0.036 0.000 0.899 381 L HN 0.384 nan 8.230 nan 0.000 0.434 382 F N 0.979 120.924 119.950 -0.007 0.000 2.113 382 F HA -0.197 4.310 4.527 -0.033 0.000 0.297 382 F C 2.658 178.484 175.800 0.043 0.000 1.103 382 F CA 1.551 59.567 58.000 0.026 0.000 1.248 382 F CB -0.121 38.877 39.000 -0.004 0.000 0.999 382 F HN -0.158 nan 8.300 nan 0.000 0.475 383 K N 0.716 121.265 120.400 0.248 0.000 2.211 383 K HA -0.114 4.186 4.320 -0.033 0.000 0.203 383 K C 2.022 178.673 176.600 0.084 0.000 1.050 383 K CA 1.090 57.474 56.287 0.162 0.000 0.945 383 K CB -0.373 32.321 32.500 0.323 0.000 0.732 383 K HN 0.398 nan 8.250 nan 0.000 0.451 384 L N 0.533 121.817 121.223 0.102 0.000 2.201 384 L HA -0.127 4.193 4.340 -0.033 0.000 0.212 384 L C 2.074 179.030 176.870 0.143 0.000 1.105 384 L CA 0.736 55.676 54.840 0.167 0.000 0.775 384 L CB -0.105 42.027 42.059 0.123 0.000 0.913 384 L HN 0.128 nan 8.230 nan 0.000 0.440 385 L N -1.722 119.483 121.223 -0.031 0.000 2.408 385 L HA 0.076 4.396 4.340 -0.033 0.000 0.215 385 L C 2.338 179.117 176.870 -0.151 0.000 1.081 385 L CA 0.129 54.922 54.840 -0.079 0.000 0.840 385 L CB -0.110 41.828 42.059 -0.203 0.000 1.002 385 L HN 0.082 nan 8.230 nan 0.000 0.468 386 R N -0.172 120.122 120.500 -0.344 0.000 2.307 386 R HA 0.265 4.586 4.340 -0.033 0.000 0.200 386 R C 1.328 177.382 176.300 -0.410 0.000 0.893 386 R CA 0.812 56.617 56.100 -0.491 0.000 1.042 386 R CB 0.774 30.479 30.300 -0.991 0.000 1.059 386 R HN 0.342 nan 8.270 nan 0.000 0.530 387 G N 1.530 110.195 108.800 -0.225 0.000 2.199 387 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.254 387 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.254 387 G C -0.110 174.807 174.900 0.029 0.000 0.982 387 G CA 0.886 45.945 45.100 -0.068 0.000 0.632 387 G HN 0.617 nan 8.290 nan 0.000 0.529 388 H N -0.596 118.526 119.070 0.088 0.000 2.980 388 H HA 0.827 5.364 4.556 -0.033 0.000 0.367 388 H C 0.190 175.621 175.328 0.172 0.000 1.206 388 H CA -0.385 55.730 56.048 0.112 0.000 1.126 388 H CB 0.599 30.404 29.762 0.072 0.000 1.838 388 H HN 0.157 nan 8.280 nan 0.000 0.552 389 S N 2.110 117.982 115.700 0.287 0.000 2.569 389 S HA 0.064 4.515 4.470 -0.033 0.000 0.274 389 S C -1.663 173.030 174.600 0.155 0.000 1.353 389 S CA -0.416 57.846 58.200 0.103 0.000 1.023 389 S CB 0.352 63.400 63.200 -0.252 0.000 0.876 389 S HN 0.780 nan 8.310 nan 0.000 0.540 390 P HA 0.132 nan 4.420 nan 0.000 0.249 390 P C -0.072 176.701 177.300 -0.879 0.000 1.241 390 P CA 0.610 63.143 63.100 -0.945 0.000 0.781 390 P CB -0.055 30.603 31.700 -1.736 0.000 1.088 391 F N -0.012 119.880 119.950 -0.097 0.000 2.581 391 F HA 0.225 4.732 4.527 -0.033 0.000 0.278 391 F C 1.333 177.093 175.800 -0.067 0.000 1.000 391 F CA -0.474 57.480 58.000 -0.077 0.000 1.230 391 F CB -0.586 38.383 39.000 -0.051 0.000 1.008 391 F HN -0.233 nan 8.300 nan 0.000 0.695 392 R N 2.655 123.206 120.500 0.086 0.000 2.404 392 R HA 0.187 4.508 4.340 -0.033 0.000 0.315 392 R C -0.748 175.478 176.300 -0.124 0.000 1.032 392 R CA -0.044 56.060 56.100 0.007 0.000 0.992 392 R CB 0.184 30.486 30.300 0.003 0.000 0.959 392 R HN 0.081 nan 8.270 nan 0.000 0.428 393 Q N 3.049 122.802 119.800 -0.078 0.000 2.257 393 Q HA 0.144 4.464 4.340 -0.033 0.000 0.255 393 Q C -0.115 175.847 176.000 -0.064 0.000 0.920 393 Q CA -0.450 55.245 55.803 -0.179 0.000 0.927 393 Q CB 1.009 29.727 28.738 -0.033 0.000 1.229 393 Q HN 0.806 nan 8.270 nan 0.000 0.433 394 H N 1.289 120.277 119.070 -0.137 0.000 2.820 394 H HA -0.173 4.363 4.556 -0.033 0.000 0.295 394 H C -0.559 174.739 175.328 -0.051 0.000 1.187 394 H CA 0.864 56.867 56.048 -0.074 0.000 1.144 394 H CB -1.326 28.414 29.762 -0.037 0.000 1.354 394 H HN 0.739 nan 8.280 nan 0.000 0.395 395 K N -0.704 119.684 120.400 -0.019 0.000 4.075 395 K HA -0.230 4.070 4.320 -0.033 0.000 0.278 395 K C 1.142 177.770 176.600 0.045 0.000 0.862 395 K CA 0.829 57.125 56.287 0.015 0.000 0.762 395 K CB -0.714 31.811 32.500 0.041 0.000 1.660 395 K HN 0.520 nan 8.250 nan 0.000 0.437 396 T N 0.815 115.398 114.554 0.048 0.000 2.951 396 T HA -0.129 4.202 4.350 -0.033 0.000 0.268 396 T C 0.840 175.566 174.700 0.043 0.000 1.073 396 T CA 1.299 63.430 62.100 0.052 0.000 1.134 396 T CB -0.097 68.805 68.868 0.056 0.000 0.884 396 T HN 0.603 nan 8.240 nan 0.000 0.479 397 K N 1.370 121.798 120.400 0.047 0.000 3.257 397 K HA -0.181 4.119 4.320 -0.033 0.000 0.270 397 K C -1.401 175.226 176.600 0.045 0.000 0.984 397 K CA 0.706 57.026 56.287 0.055 0.000 0.739 397 K CB -1.288 31.240 32.500 0.048 0.000 1.351 397 K HN 0.402 nan 8.250 nan 0.000 0.463 398 D N 0.526 120.950 120.400 0.039 0.000 2.542 398 D HA 0.198 4.819 4.640 -0.033 0.000 0.252 398 D C 0.644 176.922 176.300 -0.037 0.000 1.222 398 D CA -0.594 53.406 54.000 0.000 0.000 0.895 398 D CB 1.600 42.410 40.800 0.016 0.000 1.207 398 D HN 0.278 nan 8.370 nan 0.000 0.558 399 K N 2.449 122.750 120.400 -0.166 0.000 2.009 399 K HA -0.187 4.113 4.320 -0.033 0.000 0.210 399 K C 1.284 177.741 176.600 -0.238 0.000 1.049 399 K CA 1.343 57.427 56.287 -0.339 0.000 0.929 399 K CB 0.054 32.165 32.500 -0.649 0.000 0.714 399 K HN 0.464 nan 8.250 nan 0.000 0.440 400 H N -0.326 118.693 119.070 -0.084 0.000 2.495 400 H HA -0.055 4.481 4.556 -0.033 0.000 0.287 400 H C 1.895 177.195 175.328 -0.047 0.000 1.033 400 H CA 1.367 57.374 56.048 -0.067 0.000 1.307 400 H CB 0.167 29.896 29.762 -0.055 0.000 1.401 400 H HN 0.411 nan 8.280 nan 0.000 0.555 401 E N 1.146 121.388 120.200 0.069 0.000 2.028 401 E HA -0.052 4.278 4.350 -0.033 0.000 0.190 401 E C 2.261 178.879 176.600 0.029 0.000 0.984 401 E CA 0.733 57.161 56.400 0.046 0.000 0.800 401 E CB -0.286 29.441 29.700 0.045 0.000 0.758 401 E HN 0.337 nan 8.360 nan 0.000 0.448 402 I N 1.139 121.726 120.570 0.027 0.000 2.179 402 I HA -0.241 3.910 4.170 -0.033 0.000 0.242 402 I C 1.656 177.732 176.117 -0.069 0.000 1.088 402 I CA 1.500 62.818 61.300 0.031 0.000 1.357 402 I CB -0.321 37.722 38.000 0.072 0.000 1.051 402 I HN 0.123 nan 8.210 nan 0.000 0.409 403 D N 0.293 120.652 120.400 -0.068 0.000 2.219 403 D HA -0.149 4.471 4.640 -0.033 0.000 0.205 403 D C 2.167 178.390 176.300 -0.128 0.000 0.970 403 D CA 0.761 54.689 54.000 -0.121 0.000 0.851 403 D CB -0.265 40.494 40.800 -0.070 0.000 0.943 403 D HN 0.295 nan 8.370 nan 0.000 0.488 404 R N 0.013 120.474 120.500 -0.066 0.000 2.075 404 R HA -0.070 4.251 4.340 -0.033 0.000 0.232 404 R C 2.020 178.272 176.300 -0.080 0.000 1.126 404 R CA 0.835 56.901 56.100 -0.057 0.000 0.963 404 R CB -0.118 30.171 30.300 -0.017 0.000 0.858 404 R HN -0.008 nan 8.270 nan 0.000 0.435 405 M N 0.349 119.900 119.600 -0.081 0.000 2.229 405 M HA -0.063 4.397 4.480 -0.033 0.000 0.264 405 M C 1.711 177.889 176.300 -0.203 0.000 1.063 405 M CA 1.703 56.975 55.300 -0.046 0.000 1.114 405 M CB 0.028 32.676 32.600 0.079 0.000 1.387 405 M HN 0.086 nan 8.290 nan 0.000 0.420 406 T N 0.365 114.591 114.554 -0.547 0.000 2.746 406 T HA -0.104 4.226 4.350 -0.033 0.000 0.267 406 T C 1.729 176.245 174.700 -0.306 0.000 1.039 406 T CA 1.563 63.172 62.100 -0.819 0.000 1.142 406 T CB -0.344 68.052 68.868 -0.788 0.000 0.866 406 T HN 0.368 nan 8.240 nan 0.000 0.444 407 L N 0.314 121.408 121.223 -0.214 0.000 2.131 407 L HA -0.019 4.301 4.340 -0.033 0.000 0.206 407 L C 2.784 179.620 176.870 -0.056 0.000 1.087 407 L CA 0.992 55.758 54.840 -0.123 0.000 0.767 407 L CB -0.812 41.182 42.059 -0.108 0.000 0.917 407 L HN 0.268 nan 8.230 nan 0.000 0.441 408 T N -1.116 113.412 114.554 -0.043 0.000 2.815 408 T HA 0.024 4.355 4.350 -0.033 0.000 0.244 408 T C 0.629 175.347 174.700 0.029 0.000 1.040 408 T CA 0.469 62.566 62.100 -0.006 0.000 1.176 408 T CB -0.003 68.862 68.868 -0.004 0.000 0.880 408 T HN -0.068 nan 8.240 nan 0.000 0.414 409 M N 1.379 121.011 119.600 0.055 0.000 2.264 409 M HA 0.620 5.081 4.480 -0.033 0.000 0.352 409 M C -0.479 175.903 176.300 0.137 0.000 1.173 409 M CA -0.950 54.401 55.300 0.085 0.000 1.075 409 M CB 0.832 33.484 32.600 0.086 0.000 1.621 409 M HN 0.258 nan 8.290 nan 0.000 0.457 410 A N 3.719 126.596 122.820 0.095 0.000 2.340 410 A HA 0.598 4.898 4.320 -0.033 0.000 0.268 410 A C -0.437 177.167 177.584 0.034 0.000 1.100 410 A CA -0.694 51.394 52.037 0.085 0.000 0.803 410 A CB 0.108 19.140 19.000 0.054 0.000 1.043 410 A HN 1.073 nan 8.150 nan 0.000 0.488 411 V N 0.307 120.204 119.914 -0.030 0.000 2.655 411 V HA 0.238 4.338 4.120 -0.033 0.000 0.300 411 V C 0.037 176.086 176.094 -0.075 0.000 1.044 411 V CA -0.135 62.081 62.300 -0.139 0.000 1.095 411 V CB 0.239 31.876 31.823 -0.310 0.000 0.952 411 V HN 0.792 nan 8.190 nan 0.000 0.485 412 E N 4.875 125.033 120.200 -0.071 0.000 2.014 412 E HA 0.395 4.725 4.350 -0.033 0.000 0.275 412 E C -0.788 175.768 176.600 -0.073 0.000 0.997 412 E CA -0.357 56.014 56.400 -0.050 0.000 0.804 412 E CB 1.259 30.937 29.700 -0.036 0.000 1.090 412 E HN 0.685 nan 8.360 nan 0.000 0.401 413 L N 5.604 126.783 121.223 -0.072 0.000 2.361 413 L HA 0.221 4.541 4.340 -0.033 0.000 0.278 413 L C -1.957 174.737 176.870 -0.293 0.000 1.113 413 L CA -1.960 52.784 54.840 -0.161 0.000 0.849 413 L CB -0.221 41.858 42.059 0.033 0.000 1.155 413 L HN 0.198 nan 8.230 nan 0.000 0.452 414 P HA -0.094 nan 4.420 nan 0.000 0.266 414 P C 0.314 177.482 177.300 -0.221 0.000 1.186 414 P CA 0.018 62.878 63.100 -0.400 0.000 0.767 414 P CB 0.613 31.979 31.700 -0.557 0.000 0.820 415 D N 1.279 121.620 120.400 -0.097 0.000 2.182 415 D HA -0.155 4.465 4.640 -0.033 0.000 0.201 415 D C 1.656 177.975 176.300 0.032 0.000 0.986 415 D CA 1.890 55.878 54.000 -0.020 0.000 0.847 415 D CB -0.190 40.601 40.800 -0.014 0.000 0.942 415 D HN 0.383 nan 8.370 nan 0.000 0.467 416 S N -0.627 115.095 115.700 0.035 0.000 2.383 416 S HA -0.170 4.281 4.470 -0.033 0.000 0.229 416 S C 1.247 175.988 174.600 0.236 0.000 1.030 416 S CA 0.128 58.394 58.200 0.110 0.000 1.002 416 S CB -1.103 62.159 63.200 0.103 0.000 0.829 416 S HN 0.292 nan 8.310 nan 0.000 0.467 417 F N 3.940 123.880 119.950 -0.017 0.000 2.569 417 F HA 0.049 4.557 4.527 -0.033 0.000 0.395 417 F C 1.550 177.348 175.800 -0.003 0.000 1.028 417 F CA -0.195 57.794 58.000 -0.018 0.000 1.158 417 F CB 0.147 39.133 39.000 -0.023 0.000 1.023 417 F HN 0.324 nan 8.300 nan 0.000 0.547 418 S N 5.969 121.747 115.700 0.130 0.000 2.580 418 S HA 0.073 4.523 4.470 -0.033 0.000 0.266 418 S C -1.301 173.349 174.600 0.083 0.000 1.354 418 S CA -1.167 57.086 58.200 0.088 0.000 1.008 418 S CB 1.079 64.320 63.200 0.069 0.000 0.898 418 S HN 0.469 nan 8.310 nan 0.000 0.555 419 P HA -0.053 nan 4.420 nan 0.000 0.223 419 P C 0.940 178.270 177.300 0.050 0.000 1.151 419 P CA 0.937 64.070 63.100 0.054 0.000 0.787 419 P CB -0.000 31.725 31.700 0.042 0.000 0.788 420 E N 0.130 120.372 120.200 0.070 0.000 2.072 420 E HA -0.120 4.210 4.350 -0.033 0.000 0.191 420 E C 2.109 178.741 176.600 0.054 0.000 0.985 420 E CA 0.711 57.175 56.400 0.107 0.000 0.801 420 E CB -1.169 28.639 29.700 0.180 0.000 0.750 420 E HN 0.237 nan 8.360 nan 0.000 0.452 421 L N 1.004 122.208 121.223 -0.032 0.000 2.109 421 L HA -0.040 4.280 4.340 -0.033 0.000 0.207 421 L C 2.496 179.274 176.870 -0.154 0.000 1.086 421 L CA 1.316 55.946 54.840 -0.349 0.000 0.760 421 L CB -0.224 41.555 42.059 -0.467 0.000 0.910 421 L HN -0.094 nan 8.230 nan 0.000 0.437 422 R N -0.772 119.727 120.500 -0.002 0.000 2.083 422 R HA -0.184 4.136 4.340 -0.033 0.000 0.237 422 R C 2.662 178.973 176.300 0.019 0.000 1.137 422 R CA 1.766 57.903 56.100 0.062 0.000 0.951 422 R CB -0.873 29.474 30.300 0.078 0.000 0.851 422 R HN 0.507 nan 8.270 nan 0.000 0.434 423 S N -0.446 115.258 115.700 0.006 0.000 2.370 423 S HA -0.152 4.298 4.470 -0.033 0.000 0.226 423 S C 1.793 176.383 174.600 -0.016 0.000 1.033 423 S CA 1.439 59.642 58.200 0.005 0.000 1.011 423 S CB -0.338 62.873 63.200 0.018 0.000 0.852 423 S HN 0.320 nan 8.310 nan 0.000 0.457 424 L N 1.156 122.341 121.223 -0.063 0.000 2.023 424 L HA 0.189 4.509 4.340 -0.033 0.000 0.205 424 L C 2.190 179.020 176.870 -0.066 0.000 1.073 424 L CA 1.682 56.471 54.840 -0.086 0.000 0.745 424 L CB -0.505 41.410 42.059 -0.239 0.000 0.900 424 L HN 0.376 nan 8.230 nan 0.000 0.435 425 L N -1.004 120.173 121.223 -0.076 0.000 2.291 425 L HA -0.108 4.213 4.340 -0.033 0.000 0.214 425 L C 2.336 179.192 176.870 -0.023 0.000 1.120 425 L CA 0.770 55.587 54.840 -0.037 0.000 0.799 425 L CB -0.473 41.601 42.059 0.024 0.000 0.925 425 L HN 0.347 nan 8.230 nan 0.000 0.446 426 E N 0.091 120.289 120.200 -0.003 0.000 2.152 426 E HA -0.112 4.218 4.350 -0.033 0.000 0.192 426 E C 2.229 178.836 176.600 0.011 0.000 0.983 426 E CA 0.881 57.285 56.400 0.007 0.000 0.818 426 E CB -0.109 29.601 29.700 0.018 0.000 0.758 426 E HN 0.526 nan 8.360 nan 0.000 0.467 427 G N 1.018 109.821 108.800 0.005 0.000 2.394 427 G HA2 -0.182 3.758 3.960 -0.033 0.000 0.215 427 G HA3 -0.182 3.758 3.960 -0.033 0.000 0.215 427 G C 1.540 176.453 174.900 0.022 0.000 1.165 427 G CA 0.180 45.285 45.100 0.010 0.000 0.784 427 G HN 0.073 nan 8.290 nan 0.000 0.535 428 L N -0.266 120.965 121.223 0.013 0.000 2.217 428 L HA 0.211 4.531 4.340 -0.033 0.000 0.211 428 L C 1.632 178.501 176.870 -0.003 0.000 1.107 428 L CA 0.407 55.273 54.840 0.043 0.000 0.783 428 L CB -0.026 42.063 42.059 0.050 0.000 0.919 428 L HN 0.128 nan 8.230 nan 0.000 0.442 429 L N -0.252 120.926 121.223 -0.075 0.000 2.984 429 L HA 0.174 4.495 4.340 -0.033 0.000 0.246 429 L C 0.177 177.107 176.870 0.099 0.000 1.268 429 L CA -0.360 54.352 54.840 -0.214 0.000 1.054 429 L CB 0.069 41.944 42.059 -0.306 0.000 1.393 429 L HN 0.153 nan 8.230 nan 0.000 0.532 430 Q N 0.233 120.142 119.800 0.183 0.000 2.352 430 Q HA 0.079 4.399 4.340 -0.033 0.000 0.260 430 Q C 0.804 176.999 176.000 0.326 0.000 0.976 430 Q CA 0.132 56.059 55.803 0.206 0.000 0.881 430 Q CB 1.365 30.187 28.738 0.140 0.000 1.235 430 Q HN 0.232 nan 8.270 nan 0.000 0.419 431 R N 0.616 121.252 120.500 0.226 0.000 2.075 431 R HA -0.047 4.273 4.340 -0.033 0.000 0.226 431 R C 0.277 176.622 176.300 0.074 0.000 1.114 431 R CA 0.657 56.839 56.100 0.137 0.000 0.972 431 R CB 0.066 30.409 30.300 0.073 0.000 0.869 431 R HN 0.574 nan 8.270 nan 0.000 0.437 432 D N -0.397 120.049 120.400 0.078 0.000 2.390 432 D HA -0.020 4.600 4.640 -0.033 0.000 0.249 432 D C 0.815 177.160 176.300 0.076 0.000 1.144 432 D CA 0.103 54.138 54.000 0.058 0.000 0.880 432 D CB 1.455 42.285 40.800 0.050 0.000 1.182 432 D HN -0.193 nan 8.370 nan 0.000 0.451 433 V N 3.876 123.827 119.914 0.062 0.000 3.129 433 V HA -0.120 3.980 4.120 -0.033 0.000 0.259 433 V C 1.702 177.835 176.094 0.066 0.000 1.116 433 V CA 1.067 63.413 62.300 0.076 0.000 1.127 433 V CB -0.672 31.191 31.823 0.065 0.000 0.742 433 V HN 0.544 nan 8.190 nan 0.000 0.474 434 N N 0.527 119.257 118.700 0.051 0.000 2.396 434 N HA -0.047 4.673 4.740 -0.033 0.000 0.180 434 N C 1.682 177.214 175.510 0.037 0.000 1.028 434 N CA 0.697 53.771 53.050 0.040 0.000 0.893 434 N CB -0.028 38.479 38.487 0.032 0.000 0.967 434 N HN 0.465 nan 8.380 nan 0.000 0.440 435 R N -0.044 120.484 120.500 0.046 0.000 2.437 435 R HA 0.195 4.515 4.340 -0.033 0.000 0.257 435 R C 0.129 176.458 176.300 0.048 0.000 0.927 435 R CA -0.395 55.729 56.100 0.041 0.000 1.078 435 R CB 0.433 30.758 30.300 0.043 0.000 1.161 435 R HN -0.008 nan 8.270 nan 0.000 0.529 436 R N 1.841 122.382 120.500 0.069 0.000 2.537 436 R HA 0.062 4.382 4.340 -0.033 0.000 0.280 436 R C -0.432 175.883 176.300 0.024 0.000 1.058 436 R CA -0.262 55.891 56.100 0.089 0.000 1.057 436 R CB 0.299 30.691 30.300 0.153 0.000 0.973 436 R HN -0.080 nan 8.270 nan 0.000 0.438 437 L N 4.590 125.807 121.223 -0.010 0.000 2.410 437 L HA 0.330 4.650 4.340 -0.033 0.000 0.273 437 L C 1.160 177.838 176.870 -0.319 0.000 1.152 437 L CA 1.834 56.602 54.840 -0.119 0.000 0.855 437 L CB 1.036 43.035 42.059 -0.099 0.000 1.129 437 L HN 0.914 nan 8.230 nan 0.000 0.463 438 G N 2.488 111.029 108.800 -0.431 0.000 2.213 438 G HA2 -0.280 3.661 3.960 -0.033 0.000 0.236 438 G HA3 -0.280 3.661 3.960 -0.033 0.000 0.236 438 G C 0.735 175.463 174.900 -0.288 0.000 0.991 438 G CA 0.255 44.900 45.100 -0.759 0.000 0.629 438 G HN 0.765 nan 8.290 nan 0.000 0.517 439 C N 0.766 120.010 119.300 -0.092 0.000 3.065 439 C HA 0.480 4.920 4.460 -0.033 0.000 0.285 439 C C 2.556 177.566 174.990 0.032 0.000 1.257 439 C CA 0.623 59.673 59.018 0.053 0.000 1.691 439 C CB -0.915 26.890 27.740 0.108 0.000 2.089 439 C HN 0.509 nan 8.230 nan 0.000 0.630 440 L N 1.108 122.326 121.223 -0.008 0.000 2.275 440 L HA 0.150 4.471 4.340 -0.033 0.000 0.215 440 L C 2.080 178.956 176.870 0.011 0.000 1.119 440 L CA 1.795 56.636 54.840 0.002 0.000 0.790 440 L CB -0.476 41.574 42.059 -0.015 0.000 0.919 440 L HN 0.605 nan 8.230 nan 0.000 0.443 441 G N -0.701 108.105 108.800 0.010 0.000 4.197 441 G HA2 -0.057 3.883 3.960 -0.033 0.000 0.197 441 G HA3 -0.057 3.883 3.960 -0.033 0.000 0.197 441 G C 0.946 175.859 174.900 0.021 0.000 1.033 441 G CA -0.513 44.601 45.100 0.023 0.000 0.876 441 G HN 0.109 nan 8.290 nan 0.000 0.314 442 R N 1.326 121.820 120.500 -0.010 0.000 2.426 442 R HA 0.457 4.777 4.340 -0.033 0.000 0.263 442 R C 1.572 177.854 176.300 -0.030 0.000 0.961 442 R CA 0.572 56.660 56.100 -0.021 0.000 1.086 442 R CB 0.449 30.721 30.300 -0.046 0.000 1.186 442 R HN 0.796 nan 8.270 nan 0.000 0.537 443 G N 1.340 110.140 108.800 -0.000 0.000 2.611 443 G HA2 -0.476 3.464 3.960 -0.033 0.000 0.301 443 G HA3 -0.476 3.464 3.960 -0.033 0.000 0.301 443 G C 0.984 175.812 174.900 -0.119 0.000 1.233 443 G CA 0.308 45.449 45.100 0.068 0.000 0.993 443 G HN 0.343 nan 8.290 nan 0.000 0.553 444 A N -1.445 121.380 122.820 0.008 0.000 1.972 444 A HA -0.019 4.282 4.320 -0.033 0.000 0.219 444 A C 2.323 179.704 177.584 -0.340 0.000 1.169 444 A CA 2.818 54.743 52.037 -0.186 0.000 0.635 444 A CB -0.517 18.526 19.000 0.072 0.000 0.810 444 A HN 1.180 nan 8.150 nan 0.000 0.446 445 Q N 0.364 120.013 119.800 -0.253 0.000 2.297 445 Q HA -0.192 4.129 4.340 -0.033 0.000 0.208 445 Q C 1.682 177.534 176.000 -0.248 0.000 0.981 445 Q CA 2.100 57.737 55.803 -0.276 0.000 0.876 445 Q CB -0.377 28.253 28.738 -0.180 0.000 0.921 445 Q HN 0.792 nan 8.270 nan 0.000 0.446 446 E N -1.217 118.840 120.200 -0.238 0.000 2.047 446 E HA -0.124 4.206 4.350 -0.033 0.000 0.191 446 E C 1.932 178.409 176.600 -0.206 0.000 0.987 446 E CA 1.387 57.667 56.400 -0.200 0.000 0.799 446 E CB 0.018 29.592 29.700 -0.210 0.000 0.752 446 E HN 0.206 nan 8.360 nan 0.000 0.449 447 V N 1.910 121.624 119.914 -0.332 0.000 2.358 447 V HA -0.239 3.861 4.120 -0.033 0.000 0.246 447 V C 2.117 178.170 176.094 -0.068 0.000 1.047 447 V CA 1.669 63.827 62.300 -0.237 0.000 1.035 447 V CB -0.413 31.137 31.823 -0.454 0.000 0.658 447 V HN 0.185 nan 8.190 nan 0.000 0.452 448 K N -0.011 120.182 120.400 -0.345 0.000 2.097 448 K HA -0.209 4.091 4.320 -0.033 0.000 0.206 448 K C 2.088 178.718 176.600 0.050 0.000 1.049 448 K CA 1.650 57.641 56.287 -0.493 0.000 0.933 448 K CB -0.193 31.471 32.500 -1.392 0.000 0.717 448 K HN 0.554 nan 8.250 nan 0.000 0.442 449 E N 0.973 121.161 120.200 -0.019 0.000 2.204 449 E HA -0.064 4.267 4.350 -0.033 0.000 0.194 449 E C 0.604 177.298 176.600 0.157 0.000 0.989 449 E CA 0.001 56.446 56.400 0.075 0.000 0.824 449 E CB 0.102 29.802 29.700 0.000 0.000 0.756 449 E HN 0.065 nan 8.360 nan 0.000 0.477 450 S N 0.964 116.779 115.700 0.192 0.000 2.553 450 S HA -0.065 4.386 4.470 -0.033 0.000 0.293 450 S C -1.765 172.953 174.600 0.195 0.000 1.296 450 S CA -1.014 57.296 58.200 0.185 0.000 1.046 450 S CB 0.619 63.953 63.200 0.224 0.000 0.810 450 S HN -0.109 nan 8.310 nan 0.000 0.505 451 P HA -0.037 nan 4.420 nan 0.000 0.225 451 P C 1.036 178.382 177.300 0.077 0.000 1.148 451 P CA 0.613 63.768 63.100 0.091 0.000 0.779 451 P CB 0.001 31.739 31.700 0.063 0.000 0.780 452 F N 0.311 120.190 119.950 -0.118 0.000 2.026 452 F HA -0.136 4.371 4.527 -0.033 0.000 0.296 452 F C 1.451 177.072 175.800 -0.298 0.000 1.133 452 F CA 1.561 59.379 58.000 -0.303 0.000 1.188 452 F CB -0.945 37.723 39.000 -0.554 0.000 0.968 452 F HN -0.230 nan 8.300 nan 0.000 0.476 453 F N 0.711 120.710 119.950 0.082 0.000 2.703 453 F HA 0.179 4.686 4.527 -0.032 0.000 0.299 453 F C 2.016 177.806 175.800 -0.018 0.000 1.229 453 F CA 0.133 58.113 58.000 -0.034 0.000 1.430 453 F CB -1.009 38.182 39.000 0.318 0.000 1.053 453 F HN -0.044 nan 8.300 nan 0.000 0.513 454 R N 0.209 120.748 120.500 0.065 0.000 2.236 454 R HA -0.098 4.223 4.340 -0.033 0.000 0.208 454 R C 2.192 178.492 176.300 0.000 0.000 1.036 454 R CA 1.221 57.363 56.100 0.071 0.000 1.001 454 R CB 0.008 30.331 30.300 0.038 0.000 0.896 454 R HN 0.374 nan 8.270 nan 0.000 0.464 455 S N -0.104 115.541 115.700 -0.091 0.000 2.436 455 S HA 0.023 4.474 4.470 -0.033 0.000 0.228 455 S C 0.913 175.445 174.600 -0.114 0.000 1.014 455 S CA 0.176 58.309 58.200 -0.112 0.000 0.950 455 S CB -0.106 62.986 63.200 -0.180 0.000 0.784 455 S HN 0.138 nan 8.310 nan 0.000 0.504 456 L N 2.801 123.901 121.223 -0.204 0.000 2.331 456 L HA 0.363 4.684 4.340 -0.033 0.000 0.278 456 L C -0.023 176.745 176.870 -0.170 0.000 1.106 456 L CA -0.526 54.117 54.840 -0.329 0.000 0.824 456 L CB 0.446 42.030 42.059 -0.792 0.000 1.142 456 L HN 0.116 nan 8.230 nan 0.000 0.443 457 D N 2.406 122.842 120.400 0.061 0.000 2.352 457 D HA -0.001 4.619 4.640 -0.033 0.000 0.245 457 D C 0.502 176.866 176.300 0.106 0.000 1.224 457 D CA -0.106 53.954 54.000 0.099 0.000 0.879 457 D CB 0.626 41.481 40.800 0.093 0.000 1.057 457 D HN 0.340 nan 8.370 nan 0.000 0.491 458 W N 2.374 123.736 121.300 0.104 0.000 2.421 458 W HA -0.074 4.566 4.660 -0.032 0.000 0.270 458 W C 2.355 178.942 176.519 0.113 0.000 1.233 458 W CA 0.230 57.623 57.345 0.079 0.000 1.226 458 W CB 0.112 29.574 29.460 0.005 0.000 1.121 458 W HN 0.550 nan 8.180 nan 0.000 0.579 459 Q N -0.422 119.545 119.800 0.277 0.000 2.187 459 Q HA -0.160 4.160 4.340 -0.033 0.000 0.199 459 Q C 2.111 178.234 176.000 0.205 0.000 0.957 459 Q CA 0.985 56.921 55.803 0.222 0.000 0.857 459 Q CB -0.114 28.688 28.738 0.106 0.000 0.929 459 Q HN 0.102 nan 8.270 nan 0.000 0.453 460 M N -0.179 119.478 119.600 0.094 0.000 2.213 460 M HA -0.131 4.330 4.480 -0.033 0.000 0.263 460 M C 2.103 178.438 176.300 0.058 0.000 1.062 460 M CA 0.892 56.148 55.300 -0.072 0.000 1.105 460 M CB -0.805 31.547 32.600 -0.413 0.000 1.385 460 M HN 0.117 nan 8.290 nan 0.000 0.417 461 V N -0.200 119.877 119.914 0.271 0.000 2.261 461 V HA -0.275 3.825 4.120 -0.033 0.000 0.246 461 V C 2.229 178.541 176.094 0.364 0.000 1.047 461 V CA 1.829 64.298 62.300 0.283 0.000 1.015 461 V CB -0.977 30.861 31.823 0.024 0.000 0.642 461 V HN 0.263 nan 8.190 nan 0.000 0.446 462 F N 0.425 120.543 119.950 0.280 0.000 2.095 462 F HA -0.165 4.343 4.527 -0.032 0.000 0.298 462 F C 1.969 177.893 175.800 0.207 0.000 1.104 462 F CA 1.663 59.892 58.000 0.382 0.000 1.232 462 F CB -0.104 39.043 39.000 0.245 0.000 0.987 462 F HN 0.012 nan 8.300 nan 0.000 0.475 463 L N 0.258 121.626 121.223 0.241 0.000 2.622 463 L HA -0.106 4.215 4.340 -0.033 0.000 0.233 463 L C 0.623 177.454 176.870 -0.065 0.000 1.156 463 L CA 0.584 55.449 54.840 0.042 0.000 0.866 463 L CB -1.072 41.020 42.059 0.055 0.000 0.980 463 L HN 0.341 nan 8.230 nan 0.000 0.448 464 Q N -0.528 119.272 119.800 0.001 0.000 2.481 464 Q HA -0.229 4.091 4.340 -0.033 0.000 0.272 464 Q C 0.969 177.005 176.000 0.060 0.000 1.157 464 Q CA 0.396 56.181 55.803 -0.031 0.000 0.935 464 Q CB -0.626 27.809 28.738 -0.506 0.000 1.338 464 Q HN 0.387 nan 8.270 nan 0.000 0.494 465 K N -0.659 119.751 120.400 0.017 0.000 2.365 465 K HA 0.035 4.335 4.320 -0.033 0.000 0.197 465 K C 0.131 176.692 176.600 -0.066 0.000 1.042 465 K CA 0.620 56.859 56.287 -0.079 0.000 0.987 465 K CB 0.254 32.629 32.500 -0.208 0.000 0.779 465 K HN 0.339 nan 8.250 nan 0.000 0.484 466 Y N 2.890 123.300 120.300 0.184 0.000 2.377 466 Y HA 0.054 4.584 4.550 -0.033 0.000 0.330 466 Y C -1.828 174.174 175.900 0.170 0.000 1.108 466 Y CA -2.128 56.079 58.100 0.178 0.000 1.308 466 Y CB 0.357 38.957 38.460 0.234 0.000 1.216 466 Y HN 0.012 nan 8.280 nan 0.000 0.518 467 P HA 0.115 nan 4.420 nan 0.000 0.282 467 P C -2.643 174.304 177.300 -0.589 0.000 1.262 467 P CA -1.706 61.304 63.100 -0.149 0.000 0.773 467 P CB 0.778 32.413 31.700 -0.109 0.000 0.879 468 P HA 0.143 nan 4.420 nan 0.000 0.272 468 P C -1.734 175.044 177.300 -0.870 0.000 1.223 468 P CA -1.437 60.747 63.100 -1.526 0.000 0.784 468 P CB -0.167 30.951 31.700 -0.970 0.000 0.923 469 P HA 0.071 nan 4.420 nan 0.000 0.229 469 P C 0.123 177.302 177.300 -0.203 0.000 1.160 469 P CA 0.825 63.672 63.100 -0.422 0.000 0.777 469 P CB 0.435 31.908 31.700 -0.379 0.000 0.814 470 L N 0.203 121.314 121.223 -0.187 0.000 2.518 470 L HA 0.417 4.737 4.340 -0.033 0.000 0.262 470 L C -0.715 176.101 176.870 -0.090 0.000 0.982 470 L CA -0.766 54.037 54.840 -0.062 0.000 0.873 470 L CB 1.055 43.137 42.059 0.038 0.000 1.198 470 L HN -0.280 nan 8.230 nan 0.000 0.427 471 I N 7.217 127.748 120.570 -0.065 0.000 2.436 471 I HA 0.260 4.410 4.170 -0.033 0.000 0.289 471 I C -1.634 174.468 176.117 -0.025 0.000 1.083 471 I CA -1.400 59.878 61.300 -0.036 0.000 1.372 471 I CB 0.653 38.648 38.000 -0.008 0.000 1.408 471 I HN 0.480 nan 8.210 nan 0.000 0.516 472 P HA 0.334 nan 4.420 nan 0.000 0.277 472 P C -2.563 174.784 177.300 0.078 0.000 1.240 472 P CA -1.229 61.893 63.100 0.037 0.000 0.798 472 P CB 0.170 31.913 31.700 0.072 0.000 0.979 473 P HA 0.298 nan 4.420 nan 0.000 0.282 473 P C 0.845 178.192 177.300 0.078 0.000 1.287 473 P CA -0.617 62.534 63.100 0.084 0.000 0.792 473 P CB 1.147 32.900 31.700 0.089 0.000 1.163 474 R N -0.491 120.040 120.500 0.052 0.000 2.092 474 R HA 0.210 4.530 4.340 -0.033 0.000 0.231 474 R C 0.842 177.164 176.300 0.035 0.000 1.119 474 R CA 1.087 57.210 56.100 0.039 0.000 0.970 474 R CB -0.768 29.549 30.300 0.029 0.000 0.864 474 R HN 0.557 nan 8.270 nan 0.000 0.440 493 T N -0.574 113.987 114.554 0.012 0.000 3.516 493 T HA 0.178 4.508 4.350 -0.033 0.000 0.245 493 T C 0.754 175.464 174.700 0.017 0.000 1.077 493 T CA -0.345 61.764 62.100 0.013 0.000 1.222 493 T CB -0.032 68.844 68.868 0.013 0.000 1.045 493 T HN -0.016 nan 8.240 nan 0.000 0.585 494 K N -0.021 120.389 120.400 0.016 0.000 2.459 494 K HA 0.155 4.455 4.320 -0.033 0.000 0.193 494 K C 2.244 178.854 176.600 0.016 0.000 1.030 494 K CA 0.484 56.782 56.287 0.017 0.000 1.026 494 K CB 0.119 32.629 32.500 0.016 0.000 0.809 494 K HN 0.482 nan 8.250 nan 0.000 0.504 495 G N 1.930 110.739 108.800 0.014 0.000 2.498 495 G HA2 -0.153 3.787 3.960 -0.033 0.000 0.219 495 G HA3 -0.153 3.787 3.960 -0.033 0.000 0.219 495 G C 0.699 175.608 174.900 0.014 0.000 1.119 495 G CA -0.099 45.009 45.100 0.013 0.000 0.766 495 G HN 0.266 nan 8.290 nan 0.000 0.552 496 I N 1.228 121.808 120.570 0.017 0.000 2.815 496 I HA 0.124 4.274 4.170 -0.033 0.000 0.291 496 I C 0.857 176.985 176.117 0.018 0.000 1.209 496 I CA -0.469 60.843 61.300 0.019 0.000 1.431 496 I CB 0.611 38.626 38.000 0.024 0.000 1.351 496 I HN 0.181 nan 8.210 nan 0.000 0.585 497 K N 6.935 127.345 120.400 0.018 0.000 2.118 497 K HA 0.414 4.714 4.320 -0.033 0.000 0.264 497 K C -1.273 175.338 176.600 0.019 0.000 1.000 497 K CA -0.762 55.535 56.287 0.016 0.000 0.929 497 K CB 1.610 34.118 32.500 0.014 0.000 1.021 497 K HN 0.438 nan 8.250 nan 0.000 0.463 498 L N 3.709 124.942 121.223 0.018 0.000 2.345 498 L HA 0.311 4.631 4.340 -0.033 0.000 0.274 498 L C -1.346 175.537 176.870 0.021 0.000 0.999 498 L CA -0.773 54.080 54.840 0.021 0.000 0.849 498 L CB 1.004 43.074 42.059 0.018 0.000 1.220 498 L HN 0.683 nan 8.230 nan 0.000 0.422 499 L N 3.417 124.652 121.223 0.021 0.000 2.468 499 L HA 0.367 4.687 4.340 -0.033 0.000 0.254 499 L C 1.230 178.111 176.870 0.018 0.000 1.171 499 L CA 0.198 55.047 54.840 0.016 0.000 0.809 499 L CB 0.414 42.479 42.059 0.010 0.000 1.155 499 L HN 0.524 nan 8.230 nan 0.000 0.473 500 D N -0.998 119.410 120.400 0.014 0.000 2.183 500 D HA -0.086 4.535 4.640 -0.033 0.000 0.203 500 D C 1.993 178.296 176.300 0.005 0.000 0.969 500 D CA 1.051 55.060 54.000 0.014 0.000 0.842 500 D CB 0.147 40.955 40.800 0.012 0.000 0.957 500 D HN 0.489 nan 8.370 nan 0.000 0.484 501 S N 0.814 116.513 115.700 -0.003 0.000 2.383 501 S HA -0.146 4.304 4.470 -0.033 0.000 0.229 501 S C 1.308 175.885 174.600 -0.037 0.000 1.030 501 S CA 1.137 59.326 58.200 -0.019 0.000 1.002 501 S CB -0.168 63.022 63.200 -0.017 0.000 0.829 501 S HN 0.285 nan 8.310 nan 0.000 0.467 502 D N 1.159 121.548 120.400 -0.017 0.000 2.144 502 D HA -0.053 4.567 4.640 -0.033 0.000 0.200 502 D C 2.119 178.420 176.300 0.002 0.000 0.978 502 D CA 0.753 54.743 54.000 -0.016 0.000 0.833 502 D CB -0.363 40.465 40.800 0.047 0.000 0.961 502 D HN 0.289 nan 8.370 nan 0.000 0.470 503 Q N 0.425 120.251 119.800 0.043 0.000 2.167 503 Q HA -0.139 4.181 4.340 -0.033 0.000 0.202 503 Q C 1.970 177.983 176.000 0.021 0.000 0.970 503 Q CA 0.798 56.647 55.803 0.077 0.000 0.855 503 Q CB -0.122 28.654 28.738 0.062 0.000 0.911 503 Q HN 0.315 nan 8.270 nan 0.000 0.438 504 E N 1.015 121.201 120.200 -0.024 0.000 2.153 504 E HA -0.108 4.223 4.350 -0.033 0.000 0.194 504 E C 1.912 178.448 176.600 -0.106 0.000 0.988 504 E CA 0.659 57.036 56.400 -0.039 0.000 0.811 504 E CB -0.308 29.372 29.700 -0.034 0.000 0.746 504 E HN 0.304 nan 8.360 nan 0.000 0.466 505 L N -0.499 120.582 121.223 -0.238 0.000 2.079 505 L HA -0.165 4.156 4.340 -0.033 0.000 0.210 505 L C 0.953 177.552 176.870 -0.452 0.000 1.081 505 L CA 1.048 55.634 54.840 -0.422 0.000 0.752 505 L CB -0.253 41.378 42.059 -0.714 0.000 0.896 505 L HN 0.221 nan 8.230 nan 0.000 0.433 506 Y N -1.353 118.859 120.300 -0.148 0.000 2.811 506 Y HA 0.165 4.695 4.550 -0.033 0.000 0.330 506 Y C 1.809 177.602 175.900 -0.179 0.000 1.081 506 Y CA -0.306 57.640 58.100 -0.256 0.000 1.408 506 Y CB -0.381 37.687 38.460 -0.653 0.000 1.235 506 Y HN 0.027 nan 8.280 nan 0.000 0.529 507 R N 0.943 121.488 120.500 0.075 0.000 2.075 507 R HA 0.048 4.369 4.340 -0.033 0.000 0.220 507 R C 0.467 176.884 176.300 0.195 0.000 1.118 507 R CA 1.187 57.373 56.100 0.143 0.000 0.986 507 R CB 0.013 30.361 30.300 0.080 0.000 0.884 507 R HN 0.369 nan 8.270 nan 0.000 0.439 508 N N 0.211 119.003 118.700 0.155 0.000 2.327 508 N HA 0.028 4.748 4.740 -0.033 0.000 0.231 508 N C 0.131 175.753 175.510 0.187 0.000 1.130 508 N CA -0.312 52.826 53.050 0.147 0.000 0.845 508 N CB 0.256 38.795 38.487 0.086 0.000 1.073 508 N HN 0.142 nan 8.380 nan 0.000 0.496 509 F N 3.001 123.020 119.950 0.114 0.000 2.118 509 F HA 0.115 4.623 4.527 -0.032 0.000 0.293 509 F C -1.369 174.529 175.800 0.163 0.000 1.102 509 F CA -0.020 58.055 58.000 0.125 0.000 1.247 509 F CB -0.633 38.423 39.000 0.094 0.000 1.017 509 F HN -0.034 nan 8.300 nan 0.000 0.475 510 P HA 0.211 nan 4.420 nan 0.000 0.268 510 P C -1.118 176.264 177.300 0.137 0.000 1.204 510 P CA 0.317 63.609 63.100 0.319 0.000 0.768 510 P CB 1.638 33.553 31.700 0.358 0.000 0.842 511 L N 2.468 123.755 121.223 0.106 0.000 2.518 511 L HA 0.614 4.934 4.340 -0.033 0.000 0.257 511 L C -1.149 175.811 176.870 0.149 0.000 0.980 511 L CA -0.067 54.820 54.840 0.079 0.000 0.837 511 L CB 2.273 44.331 42.059 -0.001 0.000 1.410 511 L HN 0.279 nan 8.230 nan 0.000 0.410 512 T N 4.052 118.684 114.554 0.130 0.000 2.893 512 T HA 0.660 4.990 4.350 -0.033 0.000 0.291 512 T C -0.749 174.011 174.700 0.099 0.000 1.028 512 T CA -0.231 61.984 62.100 0.192 0.000 0.995 512 T CB 1.387 70.357 68.868 0.170 0.000 1.051 512 T HN 0.474 nan 8.240 nan 0.000 0.470 513 I N 2.358 122.974 120.570 0.076 0.000 2.354 513 I HA 0.210 4.361 4.170 -0.033 0.000 0.286 513 I C 1.313 177.492 176.117 0.103 0.000 1.007 513 I CA -0.298 61.034 61.300 0.053 0.000 1.167 513 I CB 1.706 39.711 38.000 0.008 0.000 1.320 513 I HN 0.647 nan 8.210 nan 0.000 0.458 514 S N 3.652 119.417 115.700 0.108 0.000 2.359 514 S HA -0.194 4.256 4.470 -0.033 0.000 0.223 514 S C 1.748 176.463 174.600 0.192 0.000 1.039 514 S CA 1.499 59.797 58.200 0.164 0.000 1.042 514 S CB -0.111 63.162 63.200 0.122 0.000 0.915 514 S HN 0.662 nan 8.310 nan 0.000 0.439 515 E N 0.599 120.866 120.200 0.113 0.000 2.086 515 E HA -0.225 4.105 4.350 -0.033 0.000 0.205 515 E C 2.491 179.134 176.600 0.071 0.000 1.027 515 E CA 1.126 57.571 56.400 0.075 0.000 0.830 515 E CB -0.131 29.596 29.700 0.045 0.000 0.751 515 E HN 0.299 nan 8.360 nan 0.000 0.456 516 R N -0.099 120.443 120.500 0.069 0.000 2.070 516 R HA -0.177 4.143 4.340 -0.033 0.000 0.232 516 R C 2.072 178.435 176.300 0.105 0.000 1.138 516 R CA 1.518 57.644 56.100 0.043 0.000 0.936 516 R CB -1.118 29.156 30.300 -0.043 0.000 0.839 516 R HN 0.383 nan 8.270 nan 0.000 0.429 517 W N 2.474 123.775 121.300 0.003 0.000 2.338 517 W HA -0.211 4.428 4.660 -0.034 0.000 0.304 517 W C 2.159 178.723 176.519 0.075 0.000 1.212 517 W CA 1.529 58.949 57.345 0.125 0.000 1.264 517 W CB -0.101 29.492 29.460 0.222 0.000 1.142 517 W HN 0.180 nan 8.180 nan 0.000 0.512 518 Q N -0.378 119.529 119.800 0.178 0.000 2.079 518 Q HA -0.284 4.036 4.340 -0.033 0.000 0.200 518 Q C 2.170 178.006 176.000 -0.274 0.000 0.974 518 Q CA 1.764 57.502 55.803 -0.107 0.000 0.840 518 Q CB -0.492 28.289 28.738 0.071 0.000 0.898 518 Q HN 0.284 nan 8.270 nan 0.000 0.430 519 Q N 1.533 121.248 119.800 -0.143 0.000 2.002 519 Q HA -0.236 4.084 4.340 -0.033 0.000 0.204 519 Q C 1.730 177.626 176.000 -0.173 0.000 0.988 519 Q CA 2.090 57.805 55.803 -0.147 0.000 0.843 519 Q CB -0.358 28.334 28.738 -0.077 0.000 0.908 519 Q HN 0.365 nan 8.270 nan 0.000 0.420 520 E N -0.985 119.137 120.200 -0.131 0.000 2.108 520 E HA -0.234 4.096 4.350 -0.033 0.000 0.203 520 E C 1.813 178.288 176.600 -0.209 0.000 1.022 520 E CA 1.971 58.303 56.400 -0.114 0.000 0.823 520 E CB -0.100 29.604 29.700 0.006 0.000 0.744 520 E HN 0.309 nan 8.360 nan 0.000 0.456 521 V N 0.979 120.649 119.914 -0.407 0.000 2.307 521 V HA -0.244 3.856 4.120 -0.033 0.000 0.245 521 V C 2.506 178.419 176.094 -0.301 0.000 1.045 521 V CA 1.751 63.785 62.300 -0.444 0.000 1.024 521 V CB -0.836 30.477 31.823 -0.849 0.000 0.651 521 V HN 0.485 nan 8.190 nan 0.000 0.449 522 A N 0.908 123.492 122.820 -0.394 0.000 1.892 522 A HA -0.285 4.015 4.320 -0.033 0.000 0.218 522 A C 2.173 179.678 177.584 -0.133 0.000 1.188 522 A CA 2.130 53.960 52.037 -0.346 0.000 0.631 522 A CB -0.580 18.194 19.000 -0.378 0.000 0.822 522 A HN 0.796 nan 8.150 nan 0.000 0.447 523 E N -0.472 119.655 120.200 -0.121 0.000 2.482 523 E HA -0.053 4.277 4.350 -0.033 0.000 0.196 523 E C 1.260 177.837 176.600 -0.038 0.000 1.047 523 E CA 1.369 57.729 56.400 -0.067 0.000 0.869 523 E CB -0.251 29.404 29.700 -0.073 0.000 0.836 523 E HN 0.708 nan 8.360 nan 0.000 0.520 524 T N -1.672 112.861 114.554 -0.035 0.000 3.364 524 T HA 0.061 4.391 4.350 -0.033 0.000 0.179 524 T C 1.895 176.614 174.700 0.032 0.000 0.939 524 T CA 0.642 62.737 62.100 -0.007 0.000 1.094 524 T CB -0.484 68.372 68.868 -0.020 0.000 1.532 524 T HN 0.085 nan 8.240 nan 0.000 0.346 525 V N -0.575 119.368 119.914 0.048 0.000 2.951 525 V HA 0.239 4.339 4.120 -0.033 0.000 0.255 525 V C 2.236 178.424 176.094 0.157 0.000 1.088 525 V CA 0.976 63.337 62.300 0.102 0.000 1.109 525 V CB -1.577 30.326 31.823 0.134 0.000 0.724 525 V HN 0.412 nan 8.190 nan 0.000 0.471 526 F N 3.133 123.048 119.950 -0.058 0.000 2.045 526 F HA -0.272 4.235 4.527 -0.033 0.000 0.297 526 F C 1.884 177.717 175.800 0.055 0.000 1.114 526 F CA 2.665 60.590 58.000 -0.125 0.000 1.207 526 F CB -0.656 38.133 39.000 -0.353 0.000 0.964 526 F HN 0.267 nan 8.300 nan 0.000 0.486 527 D N -1.074 119.367 120.400 0.069 0.000 2.144 527 D HA -0.148 4.472 4.640 -0.033 0.000 0.199 527 D C 2.404 178.699 176.300 -0.008 0.000 0.984 527 D CA 2.091 56.092 54.000 0.002 0.000 0.834 527 D CB -0.561 40.285 40.800 0.075 0.000 0.955 527 D HN 0.494 nan 8.370 nan 0.000 0.465 528 T N -1.390 113.183 114.554 0.031 0.000 2.942 528 T HA -0.023 4.307 4.350 -0.033 0.000 0.265 528 T C 1.972 176.691 174.700 0.031 0.000 1.062 528 T CA 0.266 62.384 62.100 0.031 0.000 1.139 528 T CB -0.161 68.731 68.868 0.038 0.000 0.883 528 T HN -0.006 nan 8.240 nan 0.000 0.468 529 I N 2.506 123.118 120.570 0.069 0.000 2.252 529 I HA -0.095 4.056 4.170 -0.033 0.000 0.245 529 I C 2.435 178.565 176.117 0.021 0.000 1.102 529 I CA 1.034 62.375 61.300 0.069 0.000 1.385 529 I CB -1.255 36.862 38.000 0.194 0.000 1.064 529 I HN 0.307 nan 8.210 nan 0.000 0.414 530 N N 1.503 120.209 118.700 0.009 0.000 2.069 530 N HA -0.162 4.559 4.740 -0.033 0.000 0.191 530 N C 1.948 177.447 175.510 -0.017 0.000 1.031 530 N CA 1.802 54.832 53.050 -0.034 0.000 0.852 530 N CB -0.281 38.113 38.487 -0.154 0.000 1.018 530 N HN 0.354 nan 8.380 nan 0.000 0.423 531 A N 1.035 123.848 122.820 -0.012 0.000 1.883 531 A HA -0.210 4.090 4.320 -0.033 0.000 0.217 531 A C 2.248 179.830 177.584 -0.003 0.000 1.186 531 A CA 1.977 54.014 52.037 0.001 0.000 0.624 531 A CB -0.599 18.404 19.000 0.006 0.000 0.822 531 A HN 0.360 nan 8.150 nan 0.000 0.444 532 E N -0.351 119.844 120.200 -0.008 0.000 2.028 532 E HA -0.118 4.213 4.350 -0.033 0.000 0.191 532 E C 2.024 178.607 176.600 -0.028 0.000 0.988 532 E CA 2.178 58.568 56.400 -0.017 0.000 0.799 532 E CB -0.769 28.919 29.700 -0.020 0.000 0.755 532 E HN 0.462 nan 8.360 nan 0.000 0.447 533 T N 1.201 115.730 114.554 -0.043 0.000 2.746 533 T HA -0.139 4.192 4.350 -0.033 0.000 0.267 533 T C 1.235 175.918 174.700 -0.029 0.000 1.039 533 T CA 1.320 63.385 62.100 -0.057 0.000 1.142 533 T CB -0.487 68.323 68.868 -0.098 0.000 0.866 533 T HN 0.225 nan 8.240 nan 0.000 0.444 534 D N 0.909 121.302 120.400 -0.011 0.000 2.158 534 D HA -0.103 4.517 4.640 -0.033 0.000 0.197 534 D C 2.356 178.659 176.300 0.006 0.000 0.995 534 D CA 1.097 55.102 54.000 0.009 0.000 0.846 534 D CB -0.085 40.728 40.800 0.022 0.000 0.941 534 D HN 0.440 nan 8.370 nan 0.000 0.456 535 R N 0.084 120.583 120.500 -0.002 0.000 2.052 535 R HA 0.059 4.379 4.340 -0.033 0.000 0.226 535 R C 2.707 179.003 176.300 -0.007 0.000 1.145 535 R CA 0.465 56.564 56.100 -0.002 0.000 0.952 535 R CB -0.493 29.804 30.300 -0.004 0.000 0.847 535 R HN 0.178 nan 8.270 nan 0.000 0.431 536 L N 1.109 122.322 121.223 -0.017 0.000 2.127 536 L HA -0.194 4.127 4.340 -0.033 0.000 0.211 536 L C 2.216 179.074 176.870 -0.020 0.000 1.089 536 L CA 1.494 56.320 54.840 -0.023 0.000 0.757 536 L CB -0.519 41.519 42.059 -0.036 0.000 0.899 536 L HN 0.316 nan 8.230 nan 0.000 0.434 537 E N 0.257 120.447 120.200 -0.017 0.000 2.046 537 E HA -0.137 4.193 4.350 -0.033 0.000 0.190 537 E C 2.365 178.964 176.600 -0.000 0.000 0.982 537 E CA 1.005 57.399 56.400 -0.010 0.000 0.800 537 E CB -0.137 29.559 29.700 -0.006 0.000 0.756 537 E HN 0.467 nan 8.360 nan 0.000 0.449 538 A N 1.703 124.526 122.820 0.006 0.000 1.972 538 A HA -0.215 4.085 4.320 -0.033 0.000 0.219 538 A C 2.091 179.680 177.584 0.007 0.000 1.169 538 A CA 1.479 53.524 52.037 0.012 0.000 0.635 538 A CB -0.472 18.538 19.000 0.016 0.000 0.810 538 A HN 0.078 nan 8.150 nan 0.000 0.446 539 R N -0.026 120.475 120.500 0.001 0.000 2.073 539 R HA -0.112 4.209 4.340 -0.033 0.000 0.234 539 R C 1.816 178.114 176.300 -0.004 0.000 1.134 539 R CA 1.844 57.943 56.100 -0.002 0.000 0.952 539 R CB -0.212 30.084 30.300 -0.007 0.000 0.850 539 R HN 0.477 nan 8.270 nan 0.000 0.433 540 K N 0.018 120.413 120.400 -0.008 0.000 2.366 540 K HA -0.093 4.207 4.320 -0.033 0.000 0.198 540 K C 1.918 178.512 176.600 -0.011 0.000 1.044 540 K CA 0.803 57.083 56.287 -0.011 0.000 0.973 540 K CB 0.130 32.621 32.500 -0.016 0.000 0.767 540 K HN 0.113 nan 8.250 nan 0.000 0.475 541 K N 0.835 121.232 120.400 -0.004 0.000 2.062 541 K HA -0.080 4.220 4.320 -0.033 0.000 0.205 541 K C 1.698 178.303 176.600 0.009 0.000 1.051 541 K CA 1.542 57.829 56.287 -0.001 0.000 0.941 541 K CB 0.109 32.616 32.500 0.012 0.000 0.719 541 K HN -0.063 nan 8.250 nan 0.000 0.440 542 T N 1.162 115.723 114.554 0.012 0.000 2.812 542 T HA -0.111 4.219 4.350 -0.033 0.000 0.264 542 T C 1.666 176.374 174.700 0.014 0.000 1.042 542 T CA 1.213 63.324 62.100 0.017 0.000 1.140 542 T CB -0.102 68.774 68.868 0.014 0.000 0.870 542 T HN 0.290 nan 8.240 nan 0.000 0.445 543 K N 1.489 121.892 120.400 0.005 0.000 1.991 543 K HA -0.108 4.192 4.320 -0.033 0.000 0.212 543 K C 1.969 178.571 176.600 0.003 0.000 1.049 543 K CA 1.670 57.959 56.287 0.003 0.000 0.932 543 K CB -0.314 32.184 32.500 -0.003 0.000 0.717 543 K HN 0.359 nan 8.250 nan 0.000 0.441 544 N N 0.301 118.997 118.700 -0.007 0.000 2.459 544 N HA -0.136 4.584 4.740 -0.033 0.000 0.181 544 N C 1.656 177.165 175.510 -0.002 0.000 1.046 544 N CA 0.375 53.416 53.050 -0.016 0.000 0.904 544 N CB 0.071 38.531 38.487 -0.045 0.000 0.964 544 N HN 0.152 nan 8.380 nan 0.000 0.444 545 K N 1.857 122.269 120.400 0.022 0.000 2.002 545 K HA -0.127 4.173 4.320 -0.033 0.000 0.209 545 K C 1.781 178.424 176.600 0.072 0.000 1.048 545 K CA 1.536 57.869 56.287 0.078 0.000 0.930 545 K CB 0.005 32.551 32.500 0.075 0.000 0.714 545 K HN 0.158 nan 8.250 nan 0.000 0.438 546 Q N -0.278 119.548 119.800 0.043 0.000 2.331 546 Q HA 0.066 4.387 4.340 -0.033 0.000 0.203 546 Q C 2.010 178.027 176.000 0.029 0.000 0.944 546 Q CA 0.745 56.569 55.803 0.034 0.000 0.892 546 Q CB 0.143 28.896 28.738 0.024 0.000 0.983 546 Q HN 0.292 nan 8.270 nan 0.000 0.482 547 L N -0.931 120.307 121.223 0.026 0.000 2.102 547 L HA 0.126 4.447 4.340 -0.033 0.000 0.202 547 L C 0.893 177.780 176.870 0.029 0.000 1.076 547 L CA 0.770 55.622 54.840 0.021 0.000 0.761 547 L CB 0.074 42.140 42.059 0.012 0.000 0.921 547 L HN 0.196 nan 8.230 nan 0.000 0.444 548 G N -1.712 107.112 108.800 0.040 0.000 2.093 548 G HA2 0.092 4.033 3.960 -0.033 0.000 0.298 548 G HA3 0.092 4.033 3.960 -0.033 0.000 0.298 548 G C -1.526 173.422 174.900 0.079 0.000 1.713 548 G CA -0.815 44.321 45.100 0.060 0.000 0.907 548 G HN 0.093 nan 8.290 nan 0.000 0.702 549 H N 1.897 120.976 119.070 0.016 0.000 3.217 549 H HA 0.236 4.772 4.556 -0.033 0.000 0.272 549 H C 0.564 175.908 175.328 0.026 0.000 0.929 549 H CA 1.135 57.195 56.048 0.021 0.000 1.425 549 H CB 0.608 30.384 29.762 0.023 0.000 1.505 549 H HN 0.395 nan 8.280 nan 0.000 0.542 550 E N 3.649 123.698 120.200 -0.252 0.000 2.254 550 E HA 0.132 4.463 4.350 -0.033 0.000 0.258 550 E C 0.328 176.837 176.600 -0.152 0.000 1.033 550 E CA -0.689 55.628 56.400 -0.139 0.000 0.893 550 E CB 0.741 30.378 29.700 -0.106 0.000 1.204 550 E HN 0.774 nan 8.360 nan 0.000 0.425 551 E N 0.299 120.474 120.200 -0.041 0.000 2.553 551 E HA -0.173 4.158 4.350 -0.033 0.000 0.264 551 E C -0.646 175.989 176.600 0.058 0.000 1.068 551 E CA 0.732 57.133 56.400 0.002 0.000 0.774 551 E CB -1.168 28.505 29.700 -0.045 0.000 1.349 551 E HN 0.481 nan 8.360 nan 0.000 0.404 552 D N -1.111 119.353 120.400 0.106 0.000 2.650 552 D HA 0.034 4.654 4.640 -0.033 0.000 0.265 552 D C 0.589 176.978 176.300 0.148 0.000 1.339 552 D CA -0.435 53.642 54.000 0.127 0.000 0.816 552 D CB -0.387 40.504 40.800 0.152 0.000 1.091 552 D HN 0.238 nan 8.370 nan 0.000 0.483 553 Y N 2.033 122.349 120.300 0.028 0.000 2.231 553 Y HA 0.239 4.770 4.550 -0.033 0.000 0.294 553 Y C 2.434 178.331 175.900 -0.005 0.000 1.120 553 Y CA 1.677 59.751 58.100 -0.043 0.000 1.141 553 Y CB -0.107 38.238 38.460 -0.191 0.000 1.022 553 Y HN 0.076 nan 8.280 nan 0.000 0.523 554 A N 0.371 123.261 122.820 0.116 0.000 2.121 554 A HA 0.046 4.347 4.320 -0.033 0.000 0.218 554 A C 0.960 178.580 177.584 0.061 0.000 1.154 554 A CA 0.299 52.395 52.037 0.098 0.000 0.679 554 A CB -1.095 17.977 19.000 0.119 0.000 0.795 554 A HN 0.343 nan 8.150 nan 0.000 0.458 555 L N -0.936 120.320 121.223 0.055 0.000 2.426 555 L HA 0.437 4.757 4.340 -0.033 0.000 0.271 555 L C 1.516 178.403 176.870 0.028 0.000 1.169 555 L CA 0.550 55.424 54.840 0.057 0.000 0.836 555 L CB 0.338 42.439 42.059 0.069 0.000 1.112 555 L HN 0.491 nan 8.230 nan 0.000 0.465 556 G N 1.713 110.535 108.800 0.036 0.000 2.143 556 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.248 556 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.248 556 G C 0.134 175.048 174.900 0.024 0.000 0.991 556 G CA 0.336 45.450 45.100 0.024 0.000 0.689 556 G HN 0.634 nan 8.290 nan 0.000 0.522 557 K N -0.667 119.764 120.400 0.053 0.000 2.263 557 K HA 0.533 4.833 4.320 -0.033 0.000 0.249 557 K C -0.498 176.183 176.600 0.135 0.000 1.076 557 K CA -0.393 55.954 56.287 0.100 0.000 0.884 557 K CB 0.834 33.440 32.500 0.176 0.000 1.394 557 K HN 0.038 nan 8.250 nan 0.000 0.476 558 D N 0.113 120.637 120.400 0.206 0.000 2.889 558 D HA 0.027 4.647 4.640 -0.033 0.000 0.243 558 D C -0.158 176.230 176.300 0.147 0.000 1.270 558 D CA -0.401 53.697 54.000 0.163 0.000 0.838 558 D CB -0.716 40.170 40.800 0.143 0.000 1.040 558 D HN 0.314 nan 8.370 nan 0.000 0.480 559 C N 1.403 120.694 119.300 -0.015 0.000 2.632 559 C HA 0.325 4.766 4.460 -0.033 0.000 0.415 559 C C 2.034 176.928 174.990 -0.160 0.000 1.332 559 C CA -0.664 58.092 59.018 -0.437 0.000 1.874 559 C CB -1.136 26.282 27.740 -0.536 0.000 2.596 559 C HN 0.603 nan 8.230 nan 0.000 0.590 560 I N 3.471 123.943 120.570 -0.164 0.000 3.265 560 I HA 0.351 4.501 4.170 -0.033 0.000 0.282 560 I C 0.362 176.386 176.117 -0.155 0.000 1.207 560 I CA 0.400 61.638 61.300 -0.104 0.000 1.449 560 I CB -0.099 37.858 38.000 -0.071 0.000 1.121 560 I HN 0.711 nan 8.210 nan 0.000 0.442 561 M N 1.827 121.309 119.600 -0.196 0.000 2.415 561 M HA 0.336 4.796 4.480 -0.033 0.000 0.292 561 M C -2.213 173.934 176.300 -0.255 0.000 1.107 561 M CA -0.462 54.631 55.300 -0.345 0.000 0.927 561 M CB 1.597 33.878 32.600 -0.532 0.000 1.808 561 M HN 0.443 nan 8.290 nan 0.000 0.509 562 H N 1.668 120.616 119.070 -0.203 0.000 2.894 562 H HA 0.985 5.521 4.556 -0.033 0.000 0.367 562 H C -0.850 174.323 175.328 -0.258 0.000 1.144 562 H CA -0.318 55.585 56.048 -0.243 0.000 1.180 562 H CB 2.043 31.514 29.762 -0.484 0.000 1.758 562 H HN 0.968 nan 8.280 nan 0.000 0.541 563 G N 0.585 109.230 108.800 -0.259 0.000 2.466 563 G HA2 0.303 4.243 3.960 -0.033 0.000 0.291 563 G HA3 0.303 4.243 3.960 -0.033 0.000 0.291 563 G C -1.920 172.856 174.900 -0.206 0.000 1.460 563 G CA -1.209 43.808 45.100 -0.138 0.000 0.791 563 G HN 0.488 nan 8.290 nan 0.000 0.505 564 Y N 0.129 120.572 120.300 0.239 0.000 2.411 564 Y HA 0.592 5.122 4.550 -0.033 0.000 0.333 564 Y C 1.303 177.211 175.900 0.013 0.000 1.186 564 Y CA 0.497 58.743 58.100 0.243 0.000 1.381 564 Y CB 0.955 39.562 38.460 0.244 0.000 1.273 564 Y HN 0.388 nan 8.280 nan 0.000 0.546 565 M N 0.292 119.987 119.600 0.158 0.000 3.079 565 M HA 0.495 4.955 4.480 -0.033 0.000 0.277 565 M C -1.148 175.180 176.300 0.046 0.000 1.317 565 M CA -0.874 54.332 55.300 -0.157 0.000 0.793 565 M CB 2.381 34.476 32.600 -0.842 0.000 1.690 565 M HN 0.348 nan 8.290 nan 0.000 0.451 566 S N 0.742 116.412 115.700 -0.050 0.000 2.532 566 S HA 0.636 5.086 4.470 -0.033 0.000 0.299 566 S C -1.255 173.423 174.600 0.130 0.000 1.105 566 S CA -1.065 57.190 58.200 0.093 0.000 1.018 566 S CB 1.584 64.818 63.200 0.056 0.000 1.021 566 S HN 0.571 nan 8.310 nan 0.000 0.483 567 K N 2.018 122.443 120.400 0.042 0.000 2.281 567 K HA 0.811 5.112 4.320 -0.033 0.000 0.242 567 K C -0.776 175.517 176.600 -0.512 0.000 0.971 567 K CA -0.890 55.197 56.287 -0.333 0.000 0.834 567 K CB 1.860 34.057 32.500 -0.505 0.000 1.181 567 K HN 0.584 nan 8.250 nan 0.000 0.435 568 M N -0.015 119.072 119.600 -0.855 0.000 3.372 568 M HA 0.428 4.889 4.480 -0.033 0.000 0.292 568 M C -0.612 175.303 176.300 -0.642 0.000 1.391 568 M CA -0.523 54.278 55.300 -0.831 0.000 0.786 568 M CB 2.099 33.929 32.600 -1.283 0.000 1.798 568 M HN 0.916 nan 8.290 nan 0.000 0.442 569 G N 0.252 108.801 108.800 -0.418 0.000 2.482 569 G HA2 0.235 4.175 3.960 -0.033 0.000 0.184 569 G HA3 0.235 4.175 3.960 -0.033 0.000 0.184 569 G C -0.488 174.320 174.900 -0.154 0.000 1.331 569 G CA 0.076 45.058 45.100 -0.197 0.000 0.668 569 G HN 0.714 nan 8.290 nan 0.000 0.631 570 N N 0.269 118.890 118.700 -0.133 0.000 2.732 570 N HA 0.345 5.065 4.740 -0.033 0.000 0.259 570 N C -2.423 173.029 175.510 -0.096 0.000 1.402 570 N CA -1.206 51.797 53.050 -0.078 0.000 0.829 570 N CB 2.490 40.984 38.487 0.011 0.000 1.495 570 N HN 0.022 nan 8.380 nan 0.000 0.511 571 P HA 0.060 nan 4.420 nan 0.000 0.218 571 P C 1.057 178.244 177.300 -0.189 0.000 1.152 571 P CA 1.037 64.037 63.100 -0.168 0.000 0.826 571 P CB -0.015 31.553 31.700 -0.219 0.000 0.790 572 F N -1.158 118.758 119.950 -0.058 0.000 2.748 572 F HA 0.097 4.604 4.527 -0.033 0.000 0.299 572 F C 2.152 177.926 175.800 -0.042 0.000 1.154 572 F CA 0.738 58.713 58.000 -0.042 0.000 1.446 572 F CB -0.123 38.859 39.000 -0.030 0.000 1.112 572 F HN -0.195 nan 8.300 nan 0.000 0.584 573 L N -2.244 119.024 121.223 0.075 0.000 3.147 573 L HA 0.152 4.472 4.340 -0.033 0.000 0.166 573 L C 1.240 178.092 176.870 -0.029 0.000 1.146 573 L CA 0.175 55.033 54.840 0.031 0.000 0.858 573 L CB -0.544 41.538 42.059 0.037 0.000 1.500 573 L HN -0.142 nan 8.230 nan 0.000 0.547 574 T N -0.962 113.553 114.554 -0.065 0.000 2.698 574 T HA 0.410 4.740 4.350 -0.033 0.000 0.295 574 T C -0.220 174.375 174.700 -0.174 0.000 1.007 574 T CA -0.461 61.574 62.100 -0.109 0.000 0.980 574 T CB 1.215 70.003 68.868 -0.134 0.000 1.036 574 T HN 0.219 nan 8.240 nan 0.000 0.526 575 Q N -1.429 118.253 119.800 -0.196 0.000 2.943 575 Q HA 0.358 4.678 4.340 -0.033 0.000 0.328 575 Q C -1.353 174.477 176.000 -0.284 0.000 0.934 575 Q CA -0.987 54.676 55.803 -0.234 0.000 0.782 575 Q CB 1.340 30.034 28.738 -0.073 0.000 1.470 575 Q HN 0.733 nan 8.270 nan 0.000 0.503 576 W N 1.522 122.766 121.300 -0.093 0.000 2.266 576 W HA 0.299 4.939 4.660 -0.033 0.000 0.317 576 W C -0.155 176.311 176.519 -0.089 0.000 1.310 576 W CA 0.103 57.382 57.345 -0.109 0.000 1.207 576 W CB 0.729 30.127 29.460 -0.104 0.000 1.199 576 W HN 0.237 nan 8.180 nan 0.000 0.544 577 Q N 2.580 122.472 119.800 0.153 0.000 2.305 577 Q HA 0.338 4.659 4.340 -0.033 0.000 0.271 577 Q C -0.671 175.381 176.000 0.087 0.000 1.046 577 Q CA -1.253 54.596 55.803 0.078 0.000 0.798 577 Q CB 2.705 31.449 28.738 0.010 0.000 1.286 577 Q HN 0.388 nan 8.270 nan 0.000 0.435 578 R N 2.604 123.156 120.500 0.087 0.000 2.234 578 R HA 0.344 4.665 4.340 -0.033 0.000 0.324 578 R C -0.748 175.659 176.300 0.177 0.000 1.054 578 R CA -0.157 56.016 56.100 0.121 0.000 0.912 578 R CB 0.480 30.819 30.300 0.065 0.000 1.030 578 R HN 0.470 nan 8.270 nan 0.000 0.455 579 R N 3.272 123.921 120.500 0.249 0.000 2.836 579 R HA 0.175 4.495 4.340 -0.033 0.000 0.269 579 R C -1.438 175.066 176.300 0.341 0.000 1.010 579 R CA -0.919 55.304 56.100 0.204 0.000 0.930 579 R CB 1.224 31.442 30.300 -0.135 0.000 1.218 579 R HN 0.589 nan 8.270 nan 0.000 0.473 580 Y N 1.106 121.429 120.300 0.037 0.000 2.385 580 Y HA 0.382 4.912 4.550 -0.033 0.000 0.341 580 Y C -0.678 175.190 175.900 -0.052 0.000 0.965 580 Y CA -0.409 57.602 58.100 -0.149 0.000 1.180 580 Y CB 0.507 38.714 38.460 -0.421 0.000 1.139 580 Y HN 0.398 nan 8.280 nan 0.000 0.502 581 F N 4.543 124.232 119.950 -0.435 0.000 2.378 581 F HA 0.402 4.910 4.527 -0.033 0.000 0.325 581 F C -0.931 174.683 175.800 -0.310 0.000 1.097 581 F CA -0.480 57.438 58.000 -0.138 0.000 1.079 581 F CB 0.883 39.745 39.000 -0.231 0.000 1.240 581 F HN 0.333 nan 8.300 nan 0.000 0.519 582 Y N 2.112 122.641 120.300 0.381 0.000 2.354 582 Y HA 0.419 4.949 4.550 -0.033 0.000 0.330 582 Y C -0.932 175.154 175.900 0.311 0.000 1.011 582 Y CA -1.017 57.262 58.100 0.298 0.000 1.099 582 Y CB 1.567 40.234 38.460 0.345 0.000 1.179 582 Y HN 0.281 nan 8.280 nan 0.000 0.442 583 L N 5.119 126.522 121.223 0.300 0.000 2.255 583 L HA 0.577 4.898 4.340 -0.033 0.000 0.289 583 L C -1.551 175.303 176.870 -0.027 0.000 1.046 583 L CA -0.436 54.561 54.840 0.262 0.000 0.816 583 L CB -0.529 41.683 42.059 0.256 0.000 1.197 583 L HN 0.397 nan 8.230 nan 0.000 0.427 584 F N 6.089 126.169 119.950 0.217 0.000 2.483 584 F HA 0.535 5.043 4.527 -0.032 0.000 0.329 584 F C -1.072 174.797 175.800 0.114 0.000 1.064 584 F CA -1.486 56.597 58.000 0.139 0.000 0.986 584 F CB 0.714 39.778 39.000 0.107 0.000 1.218 584 F HN 0.436 nan 8.300 nan 0.000 0.484 585 P HA -0.211 nan 4.420 nan 0.000 0.217 585 P C 0.470 177.868 177.300 0.163 0.000 1.148 585 P CA 1.824 65.026 63.100 0.170 0.000 0.834 585 P CB 0.070 31.849 31.700 0.130 0.000 0.783 586 N N -0.821 117.985 118.700 0.177 0.000 2.197 586 N HA 0.009 4.729 4.740 -0.033 0.000 0.201 586 N C 0.488 176.077 175.510 0.132 0.000 1.148 586 N CA -0.091 53.035 53.050 0.127 0.000 0.883 586 N CB 0.386 38.918 38.487 0.075 0.000 1.012 586 N HN 0.254 nan 8.380 nan 0.000 0.507 587 R N -1.136 119.482 120.500 0.196 0.000 2.692 587 R HA 0.536 4.856 4.340 -0.033 0.000 0.269 587 R C -1.856 174.629 176.300 0.308 0.000 1.030 587 R CA -1.016 55.193 56.100 0.183 0.000 0.882 587 R CB 0.737 31.090 30.300 0.089 0.000 1.250 587 R HN -0.027 nan 8.270 nan 0.000 0.465 588 L N 1.647 123.037 121.223 0.278 0.000 2.356 588 L HA 0.411 4.731 4.340 -0.033 0.000 0.264 588 L C -0.695 176.385 176.870 0.349 0.000 1.029 588 L CA -0.098 54.990 54.840 0.413 0.000 0.897 588 L CB 1.088 43.418 42.059 0.451 0.000 1.256 588 L HN 0.675 nan 8.230 nan 0.000 0.444 589 E N 3.129 123.552 120.200 0.372 0.000 2.373 589 E HA 0.420 4.750 4.350 -0.033 0.000 0.263 589 E C -1.454 175.300 176.600 0.257 0.000 1.073 589 E CA -0.040 56.459 56.400 0.164 0.000 0.894 589 E CB 0.894 30.758 29.700 0.274 0.000 1.008 589 E HN 0.590 nan 8.360 nan 0.000 0.420 590 W N 1.075 122.354 121.300 -0.035 0.000 3.217 590 W HA 0.570 5.210 4.660 -0.033 0.000 0.323 590 W C -1.375 175.056 176.519 -0.146 0.000 1.216 590 W CA -1.097 56.078 57.345 -0.285 0.000 1.194 590 W CB 0.615 29.450 29.460 -1.042 0.000 1.397 590 W HN 0.399 nan 8.180 nan 0.000 0.537 591 R N 1.873 122.492 120.500 0.198 0.000 2.855 591 R HA 0.947 5.267 4.340 -0.033 0.000 0.266 591 R C -0.162 176.240 176.300 0.170 0.000 1.034 591 R CA -0.677 55.505 56.100 0.136 0.000 0.944 591 R CB 0.847 31.172 30.300 0.041 0.000 1.219 591 R HN 0.845 nan 8.270 nan 0.000 0.474 592 G N -0.442 108.431 108.800 0.123 0.000 2.613 592 G HA2 0.436 4.376 3.960 -0.033 0.000 0.303 592 G HA3 0.436 4.376 3.960 -0.033 0.000 0.303 592 G C -0.886 174.066 174.900 0.087 0.000 1.312 592 G CA -0.788 44.384 45.100 0.121 0.000 1.036 592 G HN 0.465 nan 8.290 nan 0.000 0.513 593 E N -0.542 119.708 120.200 0.082 0.000 2.383 593 E HA 0.375 4.706 4.350 -0.033 0.000 0.264 593 E C 0.997 177.612 176.600 0.025 0.000 1.050 593 E CA 0.804 57.233 56.400 0.048 0.000 0.896 593 E CB 1.081 30.810 29.700 0.048 0.000 0.982 593 E HN 1.176 nan 8.360 nan 0.000 0.424 594 G N 1.973 110.779 108.800 0.009 0.000 2.136 594 G HA2 -0.283 3.658 3.960 -0.033 0.000 0.242 594 G HA3 -0.283 3.658 3.960 -0.033 0.000 0.242 594 G C 0.004 174.899 174.900 -0.009 0.000 0.989 594 G CA 0.827 45.928 45.100 0.002 0.000 0.682 594 G HN 0.615 nan 8.290 nan 0.000 0.522 595 E N -1.770 118.416 120.200 -0.023 0.000 2.429 595 E HA 0.749 5.079 4.350 -0.033 0.000 0.280 595 E C -0.177 176.357 176.600 -0.111 0.000 1.068 595 E CA -0.666 55.704 56.400 -0.050 0.000 0.837 595 E CB 0.513 30.192 29.700 -0.036 0.000 1.357 595 E HN 1.283 nan 8.360 nan 0.000 0.455 596 A N 0.903 123.624 122.820 -0.165 0.000 2.264 596 A HA 0.674 4.975 4.320 -0.033 0.000 0.304 596 A C -2.387 175.044 177.584 -0.255 0.000 1.100 596 A CA -1.732 50.103 52.037 -0.337 0.000 0.839 596 A CB -0.087 18.713 19.000 -0.334 0.000 1.121 596 A HN 0.477 nan 8.150 nan 0.000 0.496 597 P HA 0.050 nan 4.420 nan 0.000 0.261 597 P C -0.197 176.986 177.300 -0.195 0.000 1.183 597 P CA 0.495 63.463 63.100 -0.219 0.000 0.761 597 P CB 0.426 32.004 31.700 -0.202 0.000 0.785 598 Q N 0.435 120.123 119.800 -0.187 0.000 2.217 598 Q HA 0.205 4.526 4.340 -0.033 0.000 0.217 598 Q C 0.236 176.104 176.000 -0.220 0.000 0.844 598 Q CA 0.461 56.170 55.803 -0.155 0.000 0.957 598 Q CB 0.799 29.487 28.738 -0.084 0.000 1.127 598 Q HN 0.332 nan 8.270 nan 0.000 0.503 599 S N 0.276 115.727 115.700 -0.415 0.000 2.541 599 S HA 0.720 5.170 4.470 -0.033 0.000 0.271 599 S C -1.540 172.373 174.600 -1.144 0.000 1.133 599 S CA -0.631 57.204 58.200 -0.609 0.000 0.876 599 S CB 0.900 63.854 63.200 -0.411 0.000 1.105 599 S HN 0.179 nan 8.310 nan 0.000 0.470 600 L N 1.241 121.915 121.223 -0.915 0.000 2.503 600 L HA 0.957 5.277 4.340 -0.033 0.000 0.248 600 L C -1.941 174.639 176.870 -0.483 0.000 1.126 600 L CA -1.000 53.372 54.840 -0.780 0.000 0.929 600 L CB 1.182 43.032 42.059 -0.348 0.000 1.544 600 L HN 0.534 nan 8.230 nan 0.000 0.404 601 L N 0.501 121.613 121.223 -0.186 0.000 2.476 601 L HA 0.721 5.042 4.340 -0.033 0.000 0.269 601 L C -0.314 176.557 176.870 0.002 0.000 0.965 601 L CA 0.232 55.031 54.840 -0.068 0.000 0.845 601 L CB 2.063 44.115 42.059 -0.012 0.000 1.259 601 L HN 1.019 nan 8.230 nan 0.000 0.403 602 T N 1.631 116.177 114.554 -0.012 0.000 2.913 602 T HA 0.210 4.541 4.350 -0.033 0.000 0.297 602 T C 1.323 176.054 174.700 0.051 0.000 1.029 602 T CA -0.714 61.399 62.100 0.023 0.000 1.104 602 T CB 0.859 69.730 68.868 0.005 0.000 0.964 602 T HN 0.551 nan 8.240 nan 0.000 0.532 603 M N 0.924 120.580 119.600 0.094 0.000 2.296 603 M HA -0.020 4.441 4.480 -0.033 0.000 0.265 603 M C 2.092 178.461 176.300 0.116 0.000 1.064 603 M CA 1.263 56.646 55.300 0.138 0.000 1.109 603 M CB -1.361 31.345 32.600 0.178 0.000 1.396 603 M HN 0.813 nan 8.290 nan 0.000 0.430 604 E N 0.770 121.017 120.200 0.078 0.000 2.049 604 E HA -0.255 4.076 4.350 -0.033 0.000 0.198 604 E C 1.760 178.380 176.600 0.033 0.000 1.007 604 E CA 1.895 58.330 56.400 0.059 0.000 0.809 604 E CB -0.253 29.468 29.700 0.036 0.000 0.749 604 E HN 0.718 nan 8.360 nan 0.000 0.450 605 E N 0.831 121.035 120.200 0.007 0.000 2.435 605 E HA -0.029 4.301 4.350 -0.033 0.000 0.195 605 E C 0.498 177.064 176.600 -0.057 0.000 1.029 605 E CA 0.060 56.448 56.400 -0.020 0.000 0.865 605 E CB -0.055 29.631 29.700 -0.025 0.000 0.833 605 E HN 0.189 nan 8.360 nan 0.000 0.510 606 I N 2.679 123.196 120.570 -0.087 0.000 2.517 606 I HA -0.047 4.103 4.170 -0.033 0.000 0.285 606 I C 1.294 177.196 176.117 -0.358 0.000 1.106 606 I CA 0.049 61.220 61.300 -0.215 0.000 1.402 606 I CB 1.085 38.931 38.000 -0.257 0.000 1.399 606 I HN 0.157 nan 8.210 nan 0.000 0.535 607 Q N 3.881 123.504 119.800 -0.295 0.000 2.178 607 Q HA 0.070 4.391 4.340 -0.033 0.000 0.195 607 Q C 0.174 175.971 176.000 -0.339 0.000 0.960 607 Q CA 0.667 56.333 55.803 -0.228 0.000 0.843 607 Q CB 0.385 29.072 28.738 -0.086 0.000 0.927 607 Q HN 0.822 nan 8.270 nan 0.000 0.487 608 S N -0.553 114.966 115.700 -0.302 0.000 2.543 608 S HA 0.517 4.968 4.470 -0.033 0.000 0.271 608 S C -0.775 173.773 174.600 -0.087 0.000 1.148 608 S CA -0.978 57.135 58.200 -0.146 0.000 0.914 608 S CB 1.933 65.137 63.200 0.006 0.000 1.096 608 S HN -0.038 nan 8.310 nan 0.000 0.471 609 V N 2.426 122.368 119.914 0.046 0.000 2.439 609 V HA 0.610 4.710 4.120 -0.033 0.000 0.282 609 V C -0.120 176.038 176.094 0.108 0.000 1.039 609 V CA -0.284 62.077 62.300 0.102 0.000 0.913 609 V CB 0.954 32.888 31.823 0.186 0.000 0.983 609 V HN 0.989 nan 8.190 nan 0.000 0.460 610 E N 2.281 122.529 120.200 0.081 0.000 2.292 610 E HA 0.331 4.661 4.350 -0.033 0.000 0.272 610 E C -0.991 175.646 176.600 0.062 0.000 0.881 610 E CA -0.716 55.726 56.400 0.070 0.000 0.754 610 E CB 2.685 32.418 29.700 0.055 0.000 1.201 610 E HN 0.730 nan 8.360 nan 0.000 0.425 611 E N 2.058 122.292 120.200 0.058 0.000 2.104 611 E HA 0.098 4.428 4.350 -0.033 0.000 0.278 611 E C -1.090 175.533 176.600 0.039 0.000 1.127 611 E CA 0.213 56.642 56.400 0.048 0.000 0.897 611 E CB 0.784 30.512 29.700 0.048 0.000 1.043 611 E HN 0.246 nan 8.360 nan 0.000 0.410 612 T N 3.670 118.246 114.554 0.036 0.000 2.841 612 T HA 0.209 4.539 4.350 -0.033 0.000 0.283 612 T C -0.892 173.824 174.700 0.027 0.000 1.000 612 T CA -0.802 61.316 62.100 0.030 0.000 0.977 612 T CB 1.097 69.983 68.868 0.031 0.000 0.979 612 T HN 0.527 nan 8.240 nan 0.000 0.446 613 Q N 4.001 123.813 119.800 0.019 0.000 2.256 613 Q HA 0.626 4.946 4.340 -0.033 0.000 0.254 613 Q C -0.869 175.144 176.000 0.021 0.000 0.916 613 Q CA -0.624 55.185 55.803 0.010 0.000 0.932 613 Q CB 1.163 29.900 28.738 -0.003 0.000 1.207 613 Q HN 0.587 nan 8.270 nan 0.000 0.426 614 I N 2.913 123.500 120.570 0.028 0.000 2.390 614 I HA 0.196 4.346 4.170 -0.033 0.000 0.283 614 I C -0.621 175.509 176.117 0.022 0.000 1.016 614 I CA -0.922 60.413 61.300 0.058 0.000 1.151 614 I CB 1.146 39.245 38.000 0.164 0.000 1.293 614 I HN 0.799 nan 8.210 nan 0.000 0.458 615 K N 5.075 125.482 120.400 0.011 0.000 3.150 615 K HA -0.187 4.113 4.320 -0.033 0.000 0.267 615 K C -0.279 176.299 176.600 -0.036 0.000 1.028 615 K CA 0.475 56.754 56.287 -0.013 0.000 0.753 615 K CB -1.103 31.387 32.500 -0.017 0.000 1.288 615 K HN 0.746 nan 8.250 nan 0.000 0.473 616 E N -1.122 119.061 120.200 -0.030 0.000 2.297 616 E HA -0.296 4.034 4.350 -0.033 0.000 0.228 616 E C -0.237 176.324 176.600 -0.066 0.000 1.213 616 E CA 0.915 57.290 56.400 -0.042 0.000 0.712 616 E CB -0.673 29.000 29.700 -0.045 0.000 1.202 616 E HN 0.478 nan 8.360 nan 0.000 0.376 617 R N 1.083 121.546 120.500 -0.061 0.000 2.515 617 R HA 0.211 4.531 4.340 -0.033 0.000 0.291 617 R C -0.829 175.435 176.300 -0.060 0.000 1.046 617 R CA -0.788 55.260 56.100 -0.086 0.000 0.914 617 R CB 1.039 31.264 30.300 -0.125 0.000 1.191 617 R HN -0.090 nan 8.270 nan 0.000 0.435 618 K N 2.957 123.323 120.400 -0.057 0.000 2.491 618 K HA 0.047 4.347 4.320 -0.033 0.000 0.279 618 K C -0.686 175.899 176.600 -0.025 0.000 1.026 618 K CA 0.404 56.674 56.287 -0.027 0.000 1.070 618 K CB 0.347 32.836 32.500 -0.019 0.000 0.887 618 K HN 0.451 nan 8.250 nan 0.000 0.481 619 C N 2.804 122.106 119.300 0.004 0.000 3.171 619 C HA 0.487 4.927 4.460 -0.033 0.000 0.308 619 C C -0.718 174.292 174.990 0.033 0.000 1.334 619 C CA -1.038 57.992 59.018 0.020 0.000 1.473 619 C CB 1.208 28.990 27.740 0.071 0.000 1.866 619 C HN 0.694 nan 8.230 nan 0.000 0.465 620 L N 2.154 123.395 121.223 0.030 0.000 2.325 620 L HA 0.623 4.943 4.340 -0.033 0.000 0.279 620 L C -0.640 176.254 176.870 0.040 0.000 1.054 620 L CA -0.505 54.360 54.840 0.042 0.000 0.804 620 L CB 1.011 43.096 42.059 0.044 0.000 1.200 620 L HN 0.385 nan 8.230 nan 0.000 0.436 621 L N 4.848 126.102 121.223 0.052 0.000 2.318 621 L HA 0.441 4.761 4.340 -0.033 0.000 0.277 621 L C -0.790 176.122 176.870 0.070 0.000 1.008 621 L CA -0.039 54.831 54.840 0.049 0.000 0.846 621 L CB 0.929 43.011 42.059 0.038 0.000 1.220 621 L HN 0.419 nan 8.230 nan 0.000 0.423 622 L N 5.677 126.972 121.223 0.119 0.000 2.255 622 L HA 0.420 4.741 4.340 -0.033 0.000 0.289 622 L C 0.092 177.014 176.870 0.088 0.000 1.046 622 L CA -0.509 54.399 54.840 0.114 0.000 0.816 622 L CB 0.584 42.770 42.059 0.213 0.000 1.197 622 L HN 0.548 nan 8.230 nan 0.000 0.427 623 K N 5.101 125.511 120.400 0.017 0.000 2.276 623 K HA 0.530 4.830 4.320 -0.033 0.000 0.285 623 K C -0.578 176.009 176.600 -0.022 0.000 1.062 623 K CA -0.291 56.001 56.287 0.009 0.000 0.918 623 K CB 1.560 34.059 32.500 -0.003 0.000 1.055 623 K HN 0.456 nan 8.250 nan 0.000 0.477 624 I N 3.321 123.891 120.570 -0.000 0.000 2.460 624 I HA 0.154 4.304 4.170 -0.033 0.000 0.298 624 I C 1.765 177.875 176.117 -0.012 0.000 0.989 624 I CA -0.768 60.520 61.300 -0.019 0.000 1.173 624 I CB 1.625 39.619 38.000 -0.011 0.000 1.338 624 I HN 0.672 nan 8.210 nan 0.000 0.456 625 R N 4.006 124.495 120.500 -0.018 0.000 2.190 625 R HA -0.195 4.125 4.340 -0.033 0.000 0.255 625 R C 1.078 177.377 176.300 -0.000 0.000 1.143 625 R CA 1.793 57.888 56.100 -0.008 0.000 0.965 625 R CB -1.066 29.230 30.300 -0.006 0.000 0.889 625 R HN 0.785 nan 8.270 nan 0.000 0.448 626 G N -0.017 108.784 108.800 0.002 0.000 3.541 626 G HA2 0.373 4.313 3.960 -0.033 0.000 0.253 626 G HA3 0.373 4.313 3.960 -0.033 0.000 0.253 626 G C 0.808 175.713 174.900 0.010 0.000 1.017 626 G CA -0.065 45.038 45.100 0.006 0.000 1.832 626 G HN 0.660 nan 8.290 nan 0.000 0.649 627 G N 0.291 109.096 108.800 0.009 0.000 2.280 627 G HA2 -0.350 3.590 3.960 -0.033 0.000 0.282 627 G HA3 -0.350 3.590 3.960 -0.033 0.000 0.282 627 G C 0.581 175.492 174.900 0.019 0.000 1.000 627 G CA 1.128 46.235 45.100 0.012 0.000 0.751 627 G HN 0.837 nan 8.290 nan 0.000 0.515 628 K N 0.137 120.552 120.400 0.025 0.000 2.138 628 K HA 0.523 4.823 4.320 -0.033 0.000 0.263 628 K C 0.293 176.928 176.600 0.058 0.000 0.965 628 K CA -0.707 55.605 56.287 0.041 0.000 0.868 628 K CB 0.674 33.201 32.500 0.045 0.000 1.083 628 K HN 0.313 nan 8.250 nan 0.000 0.443 629 Q N 2.304 122.147 119.800 0.072 0.000 2.297 629 Q HA 0.475 4.795 4.340 -0.033 0.000 0.269 629 Q C -1.410 174.689 176.000 0.165 0.000 1.051 629 Q CA -0.942 54.915 55.803 0.091 0.000 0.869 629 Q CB 2.112 30.876 28.738 0.042 0.000 1.346 629 Q HN 0.606 nan 8.270 nan 0.000 0.457 630 F N 1.009 120.934 119.950 -0.041 0.000 2.881 630 F HA 0.313 4.820 4.527 -0.033 0.000 0.348 630 F C -1.632 174.125 175.800 -0.071 0.000 1.240 630 F CA -0.764 57.201 58.000 -0.058 0.000 1.130 630 F CB 0.978 39.972 39.000 -0.010 0.000 1.417 630 F HN 0.301 nan 8.300 nan 0.000 0.585 631 V N 4.579 124.195 119.914 -0.496 0.000 2.628 631 V HA 0.808 4.908 4.120 -0.033 0.000 0.306 631 V C -1.056 174.807 176.094 -0.385 0.000 1.045 631 V CA -0.795 61.322 62.300 -0.305 0.000 0.905 631 V CB 1.721 33.427 31.823 -0.195 0.000 0.997 631 V HN 0.792 nan 8.190 nan 0.000 0.436 632 L N 3.028 124.163 121.223 -0.147 0.000 2.303 632 L HA 0.777 5.097 4.340 -0.033 0.000 0.266 632 L C -0.328 176.544 176.870 0.003 0.000 1.011 632 L CA -0.460 54.301 54.840 -0.131 0.000 0.818 632 L CB 2.066 43.988 42.059 -0.228 0.000 1.326 632 L HN 0.877 nan 8.230 nan 0.000 0.435 633 Q N 0.305 120.066 119.800 -0.066 0.000 2.352 633 Q HA 0.452 4.772 4.340 -0.033 0.000 0.270 633 Q C -2.009 173.877 176.000 -0.190 0.000 1.006 633 Q CA -0.492 55.232 55.803 -0.131 0.000 0.880 633 Q CB 2.409 30.969 28.738 -0.296 0.000 1.392 633 Q HN 0.709 nan 8.270 nan 0.000 0.401 634 C N 1.823 121.028 119.300 -0.158 0.000 2.595 634 C HA 0.414 4.855 4.460 -0.033 0.000 0.338 634 C C 0.858 175.784 174.990 -0.105 0.000 1.219 634 C CA -0.500 58.446 59.018 -0.119 0.000 1.811 634 C CB 1.396 29.107 27.740 -0.047 0.000 2.313 634 C HN 0.971 nan 8.230 nan 0.000 0.499 635 D N 0.940 121.298 120.400 -0.071 0.000 2.077 635 D HA -0.035 4.586 4.640 -0.033 0.000 0.196 635 D C 1.047 177.301 176.300 -0.076 0.000 0.986 635 D CA 1.447 55.400 54.000 -0.079 0.000 0.829 635 D CB -0.270 40.496 40.800 -0.058 0.000 0.983 635 D HN 0.670 nan 8.370 nan 0.000 0.453 636 S N -0.179 115.481 115.700 -0.066 0.000 2.739 636 S HA 0.284 4.735 4.470 -0.033 0.000 0.306 636 S C 0.497 175.056 174.600 -0.068 0.000 1.115 636 S CA -0.800 57.348 58.200 -0.087 0.000 0.985 636 S CB 2.379 65.499 63.200 -0.133 0.000 1.133 636 S HN -0.235 nan 8.310 nan 0.000 0.541 637 D N 1.490 121.845 120.400 -0.074 0.000 2.097 637 D HA 0.081 4.701 4.640 -0.033 0.000 0.197 637 D C -0.880 175.344 176.300 -0.128 0.000 0.984 637 D CA 1.081 55.053 54.000 -0.046 0.000 0.826 637 D CB -1.823 38.980 40.800 0.006 0.000 0.973 637 D HN 0.422 nan 8.370 nan 0.000 0.460 638 P HA -0.143 nan 4.420 nan 0.000 0.216 638 P C 1.181 178.285 177.300 -0.326 0.000 1.154 638 P CA 1.398 64.113 63.100 -0.642 0.000 0.865 638 P CB 0.036 31.225 31.700 -0.852 0.000 0.789 639 E N -0.842 119.269 120.200 -0.148 0.000 2.028 639 E HA -0.157 4.173 4.350 -0.033 0.000 0.191 639 E C 2.030 178.738 176.600 0.181 0.000 0.988 639 E CA 0.723 57.150 56.400 0.044 0.000 0.799 639 E CB -0.855 28.919 29.700 0.124 0.000 0.755 639 E HN 0.094 nan 8.360 nan 0.000 0.447 640 L N 0.817 122.106 121.223 0.109 0.000 2.013 640 L HA -0.237 4.083 4.340 -0.033 0.000 0.212 640 L C 2.301 179.251 176.870 0.132 0.000 1.073 640 L CA 1.326 56.236 54.840 0.117 0.000 0.753 640 L CB -0.184 41.901 42.059 0.044 0.000 0.890 640 L HN 0.004 nan 8.230 nan 0.000 0.432 641 V N -1.063 118.908 119.914 0.095 0.000 2.343 641 V HA -0.300 3.800 4.120 -0.033 0.000 0.247 641 V C 2.470 178.641 176.094 0.130 0.000 1.051 641 V CA 1.900 64.275 62.300 0.126 0.000 1.036 641 V CB -0.485 31.449 31.823 0.184 0.000 0.654 641 V HN 0.511 nan 8.190 nan 0.000 0.451 642 Q N -1.118 118.741 119.800 0.099 0.000 2.123 642 Q HA -0.141 4.179 4.340 -0.033 0.000 0.199 642 Q C 1.861 177.806 176.000 -0.092 0.000 0.966 642 Q CA 1.766 57.567 55.803 -0.002 0.000 0.845 642 Q CB -0.354 28.335 28.738 -0.082 0.000 0.907 642 Q HN 0.725 nan 8.270 nan 0.000 0.439 643 W N 0.527 121.825 121.300 -0.003 0.000 2.374 643 W HA -0.066 4.576 4.660 -0.031 0.000 0.288 643 W C 2.241 178.769 176.519 0.016 0.000 1.218 643 W CA 1.125 58.458 57.345 -0.019 0.000 1.245 643 W CB 0.013 29.427 29.460 -0.075 0.000 1.126 643 W HN 0.125 nan 8.180 nan 0.000 0.545 644 K N 1.060 121.597 120.400 0.229 0.000 2.001 644 K HA -0.212 4.088 4.320 -0.033 0.000 0.208 644 K C 2.210 178.891 176.600 0.135 0.000 1.048 644 K CA 1.413 57.802 56.287 0.169 0.000 0.932 644 K CB -0.307 32.271 32.500 0.130 0.000 0.715 644 K HN -0.104 nan 8.250 nan 0.000 0.437 645 K N 0.605 121.060 120.400 0.091 0.000 1.991 645 K HA -0.179 4.121 4.320 -0.033 0.000 0.212 645 K C 1.820 178.445 176.600 0.042 0.000 1.049 645 K CA 1.638 57.957 56.287 0.052 0.000 0.932 645 K CB -0.002 32.512 32.500 0.023 0.000 0.717 645 K HN 0.152 nan 8.250 nan 0.000 0.441 646 E N 0.814 121.022 120.200 0.015 0.000 2.150 646 E HA -0.134 4.196 4.350 -0.033 0.000 0.193 646 E C 2.183 178.831 176.600 0.080 0.000 0.985 646 E CA 0.688 57.082 56.400 -0.010 0.000 0.814 646 E CB -0.057 29.560 29.700 -0.139 0.000 0.752 646 E HN 0.368 nan 8.360 nan 0.000 0.466 647 L N 0.176 121.503 121.223 0.174 0.000 2.023 647 L HA -0.114 4.207 4.340 -0.033 0.000 0.205 647 L C 2.703 179.747 176.870 0.291 0.000 1.073 647 L CA 0.974 55.973 54.840 0.264 0.000 0.745 647 L CB -0.317 41.929 42.059 0.311 0.000 0.900 647 L HN 0.014 nan 8.230 nan 0.000 0.435 648 R N 0.170 120.814 120.500 0.241 0.000 2.094 648 R HA -0.206 4.114 4.340 -0.033 0.000 0.239 648 R C 1.964 178.189 176.300 -0.126 0.000 1.137 648 R CA 2.034 58.211 56.100 0.129 0.000 0.943 648 R CB -0.529 29.834 30.300 0.106 0.000 0.850 648 R HN 0.333 nan 8.270 nan 0.000 0.433 649 D N 0.185 120.559 120.400 -0.044 0.000 2.116 649 D HA -0.178 4.442 4.640 -0.033 0.000 0.193 649 D C 1.775 178.035 176.300 -0.067 0.000 0.998 649 D CA 1.750 55.708 54.000 -0.070 0.000 0.836 649 D CB -0.324 40.457 40.800 -0.031 0.000 0.951 649 D HN 0.320 nan 8.370 nan 0.000 0.449 650 A N 0.250 123.079 122.820 0.015 0.000 1.873 650 A HA -0.176 4.124 4.320 -0.033 0.000 0.215 650 A C 2.198 179.835 177.584 0.088 0.000 1.186 650 A CA 1.672 53.750 52.037 0.068 0.000 0.616 650 A CB -1.144 17.937 19.000 0.135 0.000 0.823 650 A HN 0.488 nan 8.150 nan 0.000 0.442 651 Y N -0.332 120.012 120.300 0.074 0.000 2.314 651 Y HA 0.025 4.556 4.550 -0.032 0.000 0.293 651 Y C 2.133 178.064 175.900 0.052 0.000 1.129 651 Y CA 1.012 59.152 58.100 0.067 0.000 1.201 651 Y CB -0.331 38.172 38.460 0.072 0.000 0.999 651 Y HN 0.111 nan 8.280 nan 0.000 0.541 652 R N 0.819 120.930 120.500 -0.649 0.000 2.066 652 R HA -0.160 4.161 4.340 -0.033 0.000 0.232 652 R C 2.145 178.356 176.300 -0.148 0.000 1.131 652 R CA 1.671 57.498 56.100 -0.456 0.000 0.955 652 R CB -0.558 29.456 30.300 -0.477 0.000 0.851 652 R HN 0.540 nan 8.270 nan 0.000 0.432 653 E N 0.648 120.784 120.200 -0.106 0.000 2.150 653 E HA -0.104 4.226 4.350 -0.033 0.000 0.193 653 E C 1.870 178.474 176.600 0.006 0.000 0.985 653 E CA 0.951 57.330 56.400 -0.036 0.000 0.814 653 E CB 0.069 29.754 29.700 -0.024 0.000 0.752 653 E HN 0.341 nan 8.360 nan 0.000 0.466 654 A N 0.611 123.453 122.820 0.036 0.000 1.854 654 A HA -0.202 4.098 4.320 -0.033 0.000 0.214 654 A C 2.068 179.689 177.584 0.061 0.000 1.192 654 A CA 1.434 53.509 52.037 0.065 0.000 0.611 654 A CB -0.477 18.586 19.000 0.105 0.000 0.832 654 A HN 0.268 nan 8.150 nan 0.000 0.442 655 Q N -0.674 119.173 119.800 0.079 0.000 2.167 655 Q HA -0.207 4.113 4.340 -0.033 0.000 0.202 655 Q C 2.300 178.327 176.000 0.045 0.000 0.970 655 Q CA 1.517 57.368 55.803 0.078 0.000 0.855 655 Q CB -0.178 28.636 28.738 0.128 0.000 0.911 655 Q HN 0.749 nan 8.270 nan 0.000 0.438 656 Q N 0.110 119.923 119.800 0.023 0.000 2.050 656 Q HA -0.191 4.129 4.340 -0.033 0.000 0.202 656 Q C 2.092 178.101 176.000 0.016 0.000 0.980 656 Q CA 1.164 56.975 55.803 0.012 0.000 0.840 656 Q CB -0.097 28.638 28.738 -0.004 0.000 0.898 656 Q HN 0.254 nan 8.270 nan 0.000 0.424 657 L N -0.148 121.086 121.223 0.018 0.000 2.023 657 L HA -0.107 4.213 4.340 -0.033 0.000 0.205 657 L C 2.120 179.002 176.870 0.021 0.000 1.073 657 L CA 1.392 56.243 54.840 0.019 0.000 0.745 657 L CB -0.614 41.458 42.059 0.021 0.000 0.900 657 L HN -0.018 nan 8.230 nan 0.000 0.435 658 V N 0.059 119.990 119.914 0.028 0.000 2.332 658 V HA -0.309 3.791 4.120 -0.033 0.000 0.248 658 V C 2.650 178.757 176.094 0.022 0.000 1.055 658 V CA 2.001 64.317 62.300 0.026 0.000 1.038 658 V CB -0.824 31.019 31.823 0.033 0.000 0.651 658 V HN 0.624 nan 8.190 nan 0.000 0.450 659 Q N 0.946 120.760 119.800 0.025 0.000 2.364 659 Q HA -0.184 4.136 4.340 -0.033 0.000 0.209 659 Q C 1.837 177.847 176.000 0.016 0.000 0.977 659 Q CA 1.278 57.094 55.803 0.022 0.000 0.885 659 Q CB 0.012 28.765 28.738 0.025 0.000 0.941 659 Q HN 0.827 nan 8.270 nan 0.000 0.464 660 R N -1.099 119.409 120.500 0.014 0.000 2.609 660 R HA 0.328 4.648 4.340 -0.033 0.000 0.326 660 R C -0.518 175.788 176.300 0.010 0.000 1.090 660 R CA -0.194 55.913 56.100 0.011 0.000 1.072 660 R CB 0.448 30.753 30.300 0.009 0.000 1.330 660 R HN -0.175 nan 8.270 nan 0.000 0.572 661 V N 2.238 122.159 119.914 0.011 0.000 2.482 661 V HA 0.246 4.346 4.120 -0.033 0.000 0.295 661 V C -1.655 174.444 176.094 0.008 0.000 1.026 661 V CA -1.777 60.529 62.300 0.009 0.000 0.856 661 V CB 2.207 34.036 31.823 0.009 0.000 1.001 661 V HN 0.056 nan 8.190 nan 0.000 0.424 662 P HA -0.101 nan 4.420 nan 0.000 0.217 662 P C 1.369 178.671 177.300 0.004 0.000 1.151 662 P CA 1.097 64.200 63.100 0.005 0.000 0.828 662 P CB 0.568 32.270 31.700 0.004 0.000 0.788 663 K N -0.386 120.015 120.400 0.003 0.000 2.032 663 K HA -0.042 4.259 4.320 -0.033 0.000 0.209 663 K C 2.216 178.817 176.600 0.002 0.000 1.048 663 K CA 1.603 57.891 56.287 0.001 0.000 0.927 663 K CB -0.320 32.179 32.500 -0.001 0.000 0.712 663 K HN 0.230 nan 8.250 nan 0.000 0.441 664 M N 1.201 120.804 119.600 0.004 0.000 2.514 664 M HA -0.016 4.444 4.480 -0.033 0.000 0.258 664 M C 0.707 177.012 176.300 0.009 0.000 1.119 664 M CA 0.477 55.781 55.300 0.006 0.000 1.111 664 M CB -0.000 32.605 32.600 0.008 0.000 1.390 664 M HN -0.007 nan 8.290 nan 0.000 0.475 665 K N 1.587 121.992 120.400 0.010 0.000 2.118 665 K HA 0.333 4.633 4.320 -0.033 0.000 0.267 665 K C -0.915 175.691 176.600 0.010 0.000 0.991 665 K CA -0.529 55.766 56.287 0.012 0.000 0.916 665 K CB 0.949 33.457 32.500 0.013 0.000 1.041 665 K HN 0.075 nan 8.250 nan 0.000 0.455 666 N N 1.130 119.836 118.700 0.011 0.000 2.445 666 N HA 0.237 4.957 4.740 -0.033 0.000 0.264 666 N C -0.998 174.517 175.510 0.009 0.000 1.227 666 N CA -0.525 52.531 53.050 0.009 0.000 0.963 666 N CB 0.720 39.213 38.487 0.010 0.000 1.188 666 N HN 0.680 nan 8.380 nan 0.000 0.491 667 K N 0.000 120.404 120.400 0.007 0.000 2.780 667 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 667 K CA 0.000 56.291 56.287 0.006 0.000 0.838 667 K CB 0.000 32.503 32.500 0.006 0.000 1.064 667 K HN 0.000 nan 8.250 nan 0.000 0.543