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 1djq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARDPKHDILF EPIQIGPKTL RNRFYQVPHA IGAGSDKPGF QSAHRSVKAE DATA SEQUENCE GGWAALNTEY CSINPESDDT HRLSARIWDE GDVRNLKAMT DEVHKYGALA DATA SEQUENCE GVELWYGGAH APNMESRATP RGPSQYASEF ETLSYCKEMD LSDIAQVQQF DATA SEQUENCE YVDAAKRSRD AGFDIVYVYG AHSYLPLQFL NPYYNKRTDK YGGSLENRAR DATA SEQUENCE FWLETLEKVK HAVGSDCAIA TRFGVDTVYG PGQIEAEVDG QKFVEMADSL DATA SEQUENCE VDMWDITIGD IAEWGEDAGP SRFYQQGHTI PWVKLVKQVS KKPVLGVGRY DATA SEQUENCE TDPEKMIEIV TKGYADIIGC ARPSIADPFL PQKVEQGRYD DIRVCIGCNV DATA SEQUENCE CISRWEIGGP PMICTQNATA GEEYRRGWHP EKFRQTKNKD SVLIVGAGPS DATA SEQUENCE GSEAARVLME SGYTVHLTDT AEKIGGHLNQ VAALPGLGEW SYHRDYRETQ DATA SEQUENCE ITKLLKKNKE SQLALGQKPM TADDVLQYGA DKVIIATGAR WNTDGTNCLT DATA SEQUENCE HDPIPGADAS LPDQLTPEQV MDGKKKIGKR VVILNADTYF MAPSLAEKLA DATA SEQUENCE TAGHEVTIVS GVHLANYMHF TLEYPNMMRR LHELHVEELG DHFCSRIEPG DATA SEQUENCE RMEIYNIWGD GSKRTYRGPG VSPRDANTSH RWIEFDSLVL VTGRHSECTL DATA SEQUENCE WNELKARESE WAENDIKGIY LIGDAEAPRL IADATFTGHR VAREIEEANP DATA SEQUENCE QIAIPYKRET IAWGTPHMPG GNFKIEYKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 0.987 121.494 120.500 0.012 0.000 2.438 2 R HA 0.256 4.593 4.340 -0.005 0.000 0.287 2 R C -0.616 175.775 176.300 0.151 0.000 1.077 2 R CA -0.300 55.865 56.100 0.108 0.000 1.034 2 R CB 0.537 30.866 30.300 0.049 0.000 0.993 2 R HN 0.762 nan 8.270 nan 0.000 0.459 3 D N 4.882 125.423 120.400 0.236 0.000 2.450 3 D HA 0.018 4.655 4.640 -0.005 0.000 0.247 3 D C -1.654 174.624 176.300 -0.036 0.000 1.162 3 D CA -1.851 52.149 54.000 -0.001 0.000 0.879 3 D CB 1.544 42.176 40.800 -0.280 0.000 1.163 3 D HN 0.364 nan 8.370 nan 0.000 0.472 4 P HA -0.163 nan 4.420 nan 0.000 0.216 4 P C 1.017 178.319 177.300 0.003 0.000 1.150 4 P CA 1.488 64.590 63.100 0.004 0.000 0.843 4 P CB 0.210 31.906 31.700 -0.006 0.000 0.787 5 K N -1.381 118.968 120.400 -0.085 0.000 2.211 5 K HA -0.175 4.142 4.320 -0.005 0.000 0.204 5 K C 1.567 178.223 176.600 0.092 0.000 1.047 5 K CA 1.222 57.477 56.287 -0.052 0.000 0.935 5 K CB -0.649 31.772 32.500 -0.132 0.000 0.728 5 K HN 0.507 nan 8.250 nan 0.000 0.452 6 H N 0.012 119.156 119.070 0.123 0.000 2.539 6 H HA 0.029 4.582 4.556 -0.005 0.000 0.267 6 H C 0.988 176.478 175.328 0.270 0.000 0.982 6 H CA -0.529 55.635 56.048 0.194 0.000 1.146 6 H CB 0.331 30.272 29.762 0.299 0.000 1.382 6 H HN 0.151 nan 8.280 nan 0.000 0.577 7 D N 1.132 121.711 120.400 0.298 0.000 2.144 7 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 7 D C 2.065 178.511 176.300 0.244 0.000 0.984 7 D CA 0.716 54.885 54.000 0.281 0.000 0.834 7 D CB -0.038 40.853 40.800 0.152 0.000 0.955 7 D HN 0.438 nan 8.370 nan 0.000 0.465 8 I N 0.720 121.371 120.570 0.135 0.000 2.423 8 I HA -0.240 3.927 4.170 -0.005 0.000 0.254 8 I C 1.891 177.983 176.117 -0.042 0.000 1.151 8 I CA 0.811 62.137 61.300 0.043 0.000 1.421 8 I CB 0.098 38.100 38.000 0.003 0.000 1.079 8 I HN -0.041 nan 8.210 nan 0.000 0.431 9 L N -0.513 120.652 121.223 -0.097 0.000 2.456 9 L HA -0.122 4.215 4.340 -0.005 0.000 0.224 9 L C 1.059 177.520 176.870 -0.680 0.000 1.148 9 L CA 0.792 55.354 54.840 -0.463 0.000 0.825 9 L CB -0.428 41.275 42.059 -0.594 0.000 0.937 9 L HN 0.218 nan 8.230 nan 0.000 0.450 10 F N -0.760 119.207 119.950 0.030 0.000 2.654 10 F HA 0.203 4.726 4.527 -0.005 0.000 0.303 10 F C 0.929 176.751 175.800 0.037 0.000 1.099 10 F CA -0.552 57.485 58.000 0.061 0.000 1.270 10 F CB 0.165 39.219 39.000 0.090 0.000 1.024 10 F HN -0.036 nan 8.300 nan 0.000 0.548 11 E N 3.481 123.726 120.200 0.074 0.000 2.331 11 E HA 0.157 4.504 4.350 -0.005 0.000 0.272 11 E C -2.186 174.434 176.600 0.034 0.000 1.036 11 E CA -1.935 54.500 56.400 0.059 0.000 0.864 11 E CB 0.558 30.274 29.700 0.027 0.000 1.035 11 E HN -0.053 nan 8.360 nan 0.000 0.408 12 P HA 0.212 nan 4.420 nan 0.000 0.274 12 P C -0.691 176.624 177.300 0.025 0.000 1.237 12 P CA -0.095 63.032 63.100 0.045 0.000 0.793 12 P CB 1.143 32.875 31.700 0.053 0.000 0.977 13 I N 0.282 120.869 120.570 0.028 0.000 2.607 13 I HA 0.215 4.382 4.170 -0.005 0.000 0.290 13 I C -0.905 175.227 176.117 0.026 0.000 1.129 13 I CA -1.010 60.300 61.300 0.017 0.000 1.042 13 I CB 2.422 40.422 38.000 -0.001 0.000 1.242 13 I HN 0.170 nan 8.210 nan 0.000 0.421 14 Q N 7.522 127.334 119.800 0.019 0.000 2.288 14 Q HA 0.506 4.843 4.340 -0.005 0.000 0.258 14 Q C -1.089 174.919 176.000 0.012 0.000 0.957 14 Q CA -0.080 55.734 55.803 0.019 0.000 0.919 14 Q CB 0.839 29.585 28.738 0.013 0.000 1.185 14 Q HN 0.539 nan 8.270 nan 0.000 0.408 15 I N 2.301 122.881 120.570 0.015 0.000 2.466 15 I HA 0.800 4.966 4.170 -0.005 0.000 0.279 15 I C 0.651 176.766 176.117 -0.004 0.000 1.033 15 I CA -0.481 60.819 61.300 -0.001 0.000 1.123 15 I CB 0.960 38.960 38.000 0.000 0.000 1.237 15 I HN 0.758 nan 8.210 nan 0.000 0.460 16 G N 7.435 116.226 108.800 -0.014 0.000 2.611 16 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.301 16 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.301 16 G C -1.602 173.298 174.900 -0.001 0.000 1.233 16 G CA 0.351 45.442 45.100 -0.014 0.000 0.993 16 G HN 0.613 nan 8.290 nan 0.000 0.553 17 P HA 0.239 nan 4.420 nan 0.000 0.253 17 P C 0.111 177.421 177.300 0.017 0.000 1.260 17 P CA 0.782 63.887 63.100 0.008 0.000 0.800 17 P CB 0.315 32.018 31.700 0.006 0.000 1.162 18 K N -0.063 120.352 120.400 0.025 0.000 2.281 18 K HA 0.550 4.867 4.320 -0.005 0.000 0.242 18 K C -0.172 176.455 176.600 0.045 0.000 0.971 18 K CA -0.338 55.973 56.287 0.040 0.000 0.834 18 K CB 1.615 34.151 32.500 0.061 0.000 1.181 18 K HN -0.219 nan 8.250 nan 0.000 0.435 19 T N 1.544 116.131 114.554 0.054 0.000 2.841 19 T HA 0.442 4.789 4.350 -0.005 0.000 0.285 19 T C 0.001 174.751 174.700 0.083 0.000 0.991 19 T CA -0.680 61.455 62.100 0.058 0.000 0.966 19 T CB 0.900 69.796 68.868 0.047 0.000 0.962 19 T HN 0.232 nan 8.240 nan 0.000 0.438 20 L N 4.059 125.338 121.223 0.094 0.000 2.290 20 L HA 0.385 4.722 4.340 -0.005 0.000 0.284 20 L C 1.984 178.917 176.870 0.105 0.000 1.078 20 L CA -0.827 54.089 54.840 0.126 0.000 0.815 20 L CB 1.084 43.233 42.059 0.151 0.000 1.162 20 L HN 0.738 nan 8.230 nan 0.000 0.435 21 R N 2.120 122.691 120.500 0.118 0.000 2.105 21 R HA -0.129 4.208 4.340 -0.005 0.000 0.239 21 R C 0.210 176.582 176.300 0.119 0.000 1.135 21 R CA 1.459 57.629 56.100 0.116 0.000 0.967 21 R CB -0.438 29.939 30.300 0.128 0.000 0.861 21 R HN 0.809 nan 8.270 nan 0.000 0.442 22 N N -1.574 117.192 118.700 0.110 0.000 3.316 22 N HA 0.203 4.940 4.740 -0.005 0.000 0.300 22 N C -0.577 174.906 175.510 -0.045 0.000 1.567 22 N CA -1.193 51.878 53.050 0.035 0.000 0.821 22 N CB 0.660 39.191 38.487 0.073 0.000 1.748 22 N HN -0.110 nan 8.380 nan 0.000 0.603 23 R N -1.219 119.119 120.500 -0.271 0.000 2.335 23 R HA 0.322 4.659 4.340 -0.005 0.000 0.223 23 R C -0.518 175.541 176.300 -0.402 0.000 0.940 23 R CA -0.012 55.885 56.100 -0.338 0.000 1.086 23 R CB -0.427 29.610 30.300 -0.439 0.000 1.073 23 R HN 0.360 nan 8.270 nan 0.000 0.504 24 F N 0.306 120.219 119.950 -0.063 0.000 2.404 24 F HA 0.222 4.746 4.527 -0.005 0.000 0.358 24 F C -0.210 175.841 175.800 0.419 0.000 1.120 24 F CA -0.711 57.297 58.000 0.015 0.000 1.144 24 F CB 0.683 39.399 39.000 -0.472 0.000 1.133 24 F HN -0.068 nan 8.300 nan 0.000 0.495 25 Y N 3.837 124.484 120.300 0.577 0.000 2.373 25 Y HA 0.248 4.795 4.550 -0.005 0.000 0.336 25 Y C -0.575 175.564 175.900 0.399 0.000 0.979 25 Y CA -0.905 57.471 58.100 0.461 0.000 1.080 25 Y CB 1.261 39.881 38.460 0.267 0.000 1.190 25 Y HN 0.475 nan 8.280 nan 0.000 0.446 26 Q N 7.184 126.978 119.800 -0.010 0.000 2.377 26 Q HA 0.373 4.710 4.340 -0.005 0.000 0.249 26 Q C -0.570 175.346 176.000 -0.140 0.000 1.005 26 Q CA -0.560 55.117 55.803 -0.211 0.000 0.912 26 Q CB 0.651 29.116 28.738 -0.455 0.000 1.223 26 Q HN 0.749 nan 8.270 nan 0.000 0.459 27 V N 2.619 122.613 119.914 0.134 0.000 3.376 27 V HA 0.354 4.471 4.120 -0.005 0.000 0.303 27 V C -2.361 173.734 176.094 0.002 0.000 1.100 27 V CA -1.550 60.861 62.300 0.186 0.000 1.126 27 V CB -0.245 31.722 31.823 0.239 0.000 1.085 27 V HN 0.656 nan 8.190 nan 0.000 0.480 28 P HA 0.339 nan 4.420 nan 0.000 0.268 28 P C -1.101 176.076 177.300 -0.205 0.000 1.204 28 P CA 0.676 63.610 63.100 -0.277 0.000 0.768 28 P CB 0.033 31.448 31.700 -0.475 0.000 0.842 29 H N 0.775 119.678 119.070 -0.277 0.000 3.085 29 H HA 0.702 5.255 4.556 -0.005 0.000 0.356 29 H C -1.321 173.812 175.328 -0.325 0.000 1.178 29 H CA -1.251 54.613 56.048 -0.306 0.000 1.214 29 H CB 0.384 30.031 29.762 -0.190 0.000 1.881 29 H HN 0.387 nan 8.280 nan 0.000 0.538 30 A N 2.492 125.084 122.820 -0.381 0.000 2.425 30 A HA 0.486 4.803 4.320 -0.005 0.000 0.242 30 A C 1.012 178.503 177.584 -0.156 0.000 1.077 30 A CA 0.118 51.936 52.037 -0.364 0.000 0.781 30 A CB -0.381 18.203 19.000 -0.692 0.000 1.020 30 A HN 1.104 nan 8.150 nan 0.000 0.494 31 I N -2.024 118.418 120.570 -0.212 0.000 4.620 31 I HA 0.498 4.665 4.170 -0.005 0.000 0.347 31 I C 0.839 176.842 176.117 -0.190 0.000 1.302 31 I CA 0.273 61.433 61.300 -0.233 0.000 1.277 31 I CB 0.180 37.837 38.000 -0.571 0.000 1.566 31 I HN 1.170 nan 8.210 nan 0.000 0.547 32 G N 2.158 110.894 108.800 -0.108 0.000 2.171 32 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.238 32 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.238 32 G C 0.503 175.323 174.900 -0.133 0.000 1.039 32 G CA 0.473 45.566 45.100 -0.012 0.000 0.759 32 G HN 0.850 nan 8.290 nan 0.000 0.501 33 A N -1.344 121.264 122.820 -0.353 0.000 1.964 33 A HA 0.733 5.050 4.320 -0.005 0.000 0.198 33 A C 2.609 180.042 177.584 -0.251 0.000 1.599 33 A CA 1.858 53.664 52.037 -0.385 0.000 0.968 33 A CB -0.448 18.067 19.000 -0.809 0.000 1.029 33 A HN 2.451 nan 8.150 nan 0.000 0.508 34 G N -0.118 108.524 108.800 -0.263 0.000 2.651 34 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.315 34 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.315 34 G C 0.844 175.622 174.900 -0.203 0.000 1.258 34 G CA 0.916 45.879 45.100 -0.229 0.000 1.002 34 G HN 1.054 nan 8.290 nan 0.000 0.551 35 S N 0.668 116.248 115.700 -0.199 0.000 2.559 35 S HA 0.268 4.735 4.470 -0.005 0.000 0.226 35 S C 1.042 175.567 174.600 -0.125 0.000 1.000 35 S CA 0.890 58.998 58.200 -0.153 0.000 0.948 35 S CB 0.453 63.547 63.200 -0.177 0.000 0.870 35 S HN 0.519 nan 8.310 nan 0.000 0.497 36 D N 2.081 122.396 120.400 -0.142 0.000 2.305 36 D HA 0.108 4.745 4.640 -0.005 0.000 0.206 36 D C 0.373 176.634 176.300 -0.064 0.000 0.974 36 D CA 0.792 54.728 54.000 -0.106 0.000 0.871 36 D CB 0.269 41.001 40.800 -0.114 0.000 0.947 36 D HN 0.230 nan 8.370 nan 0.000 0.516 37 K N 1.005 121.359 120.400 -0.077 0.000 2.753 37 K HA 0.173 4.489 4.320 -0.005 0.000 0.185 37 K C -2.079 174.453 176.600 -0.113 0.000 1.071 37 K CA -1.233 55.024 56.287 -0.051 0.000 0.999 37 K CB 2.525 35.053 32.500 0.047 0.000 1.244 37 K HN -0.099 nan 8.250 nan 0.000 0.594 38 P HA -0.202 nan 4.420 nan 0.000 0.218 38 P C 1.272 178.413 177.300 -0.265 0.000 1.148 38 P CA 1.345 64.348 63.100 -0.163 0.000 0.822 38 P CB 0.375 32.004 31.700 -0.118 0.000 0.784 39 G N -0.406 108.084 108.800 -0.517 0.000 2.404 39 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.215 39 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.215 39 G C 1.556 176.111 174.900 -0.575 0.000 1.174 39 G CA 0.217 44.629 45.100 -1.146 0.000 0.780 39 G HN 0.269 nan 8.290 nan 0.000 0.537 40 F N 0.881 120.549 119.950 -0.470 0.000 2.095 40 F HA -0.171 4.353 4.527 -0.005 0.000 0.298 40 F C 2.885 178.630 175.800 -0.093 0.000 1.104 40 F CA 1.682 59.594 58.000 -0.147 0.000 1.232 40 F CB 0.092 39.022 39.000 -0.116 0.000 0.987 40 F HN 0.252 nan 8.300 nan 0.000 0.475 41 Q N 1.242 120.989 119.800 -0.087 0.000 2.030 41 Q HA -0.232 4.105 4.340 -0.005 0.000 0.204 41 Q C 2.306 178.273 176.000 -0.055 0.000 0.986 41 Q CA 3.041 58.738 55.803 -0.176 0.000 0.843 41 Q CB -0.503 28.120 28.738 -0.192 0.000 0.904 41 Q HN 0.505 nan 8.270 nan 0.000 0.420 42 S N -0.298 115.371 115.700 -0.053 0.000 2.368 42 S HA -0.075 4.392 4.470 -0.005 0.000 0.224 42 S C 2.130 176.760 174.600 0.049 0.000 1.029 42 S CA 1.014 59.202 58.200 -0.021 0.000 0.988 42 S CB -0.875 62.304 63.200 -0.035 0.000 0.838 42 S HN 0.489 nan 8.310 nan 0.000 0.462 43 A N 1.987 124.877 122.820 0.116 0.000 1.877 43 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 43 A C 2.140 179.809 177.584 0.142 0.000 1.186 43 A CA 1.952 54.089 52.037 0.167 0.000 0.620 43 A CB -1.422 17.738 19.000 0.267 0.000 0.822 43 A HN 0.718 nan 8.150 nan 0.000 0.443 44 H N -0.350 118.801 119.070 0.134 0.000 2.387 44 H HA -0.062 4.491 4.556 -0.005 0.000 0.299 44 H C 2.224 177.553 175.328 0.003 0.000 1.090 44 H CA 1.980 58.094 56.048 0.110 0.000 1.332 44 H CB 0.090 29.980 29.762 0.212 0.000 1.386 44 H HN 0.277 nan 8.280 nan 0.000 0.516 45 R N -0.086 120.377 120.500 -0.060 0.000 2.075 45 R HA -0.032 4.305 4.340 -0.005 0.000 0.226 45 R C 2.628 178.847 176.300 -0.134 0.000 1.114 45 R CA 1.170 57.181 56.100 -0.148 0.000 0.972 45 R CB -0.906 29.336 30.300 -0.097 0.000 0.869 45 R HN 0.545 nan 8.270 nan 0.000 0.437 46 S N 1.460 117.118 115.700 -0.070 0.000 2.382 46 S HA -0.122 4.345 4.470 -0.005 0.000 0.228 46 S C 2.278 176.743 174.600 -0.224 0.000 1.027 46 S CA 1.366 59.525 58.200 -0.068 0.000 0.991 46 S CB -1.018 62.226 63.200 0.072 0.000 0.823 46 S HN 0.204 nan 8.310 nan 0.000 0.469 47 V N 0.442 120.248 119.914 -0.180 0.000 2.490 47 V HA -0.102 4.015 4.120 -0.005 0.000 0.250 47 V C 2.196 178.174 176.094 -0.193 0.000 1.061 47 V CA 1.798 63.990 62.300 -0.180 0.000 1.064 47 V CB -1.020 30.709 31.823 -0.157 0.000 0.670 47 V HN 0.417 nan 8.190 nan 0.000 0.461 48 K N 1.149 121.438 120.400 -0.186 0.000 2.155 48 K HA 0.155 4.472 4.320 -0.005 0.000 0.203 48 K C 2.458 179.059 176.600 0.002 0.000 1.052 48 K CA 1.264 57.515 56.287 -0.061 0.000 0.948 48 K CB -0.439 31.915 32.500 -0.244 0.000 0.728 48 K HN 0.573 nan 8.250 nan 0.000 0.448 49 A N 1.888 124.651 122.820 -0.095 0.000 1.877 49 A HA -0.237 4.080 4.320 -0.005 0.000 0.216 49 A C 2.101 179.595 177.584 -0.149 0.000 1.186 49 A CA 1.702 53.720 52.037 -0.031 0.000 0.620 49 A CB -0.467 18.557 19.000 0.039 0.000 0.822 49 A HN 0.416 nan 8.150 nan 0.000 0.443 50 E N -0.416 119.512 120.200 -0.453 0.000 2.153 50 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 50 E C 1.784 178.018 176.600 -0.611 0.000 0.988 50 E CA 0.983 57.079 56.400 -0.507 0.000 0.811 50 E CB -0.407 28.904 29.700 -0.648 0.000 0.746 50 E HN 0.502 nan 8.360 nan 0.000 0.466 51 G N -0.644 107.577 108.800 -0.964 0.000 2.848 51 G HA2 0.082 4.039 3.960 -0.005 0.000 0.208 51 G HA3 0.082 4.039 3.960 -0.005 0.000 0.208 51 G C 1.045 175.559 174.900 -0.645 0.000 1.152 51 G CA 0.376 44.609 45.100 -1.444 0.000 0.789 51 G HN 0.534 nan 8.290 nan 0.000 0.531 52 G N -1.810 106.780 108.800 -0.351 0.000 2.179 52 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.220 52 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.220 52 G C 0.171 174.968 174.900 -0.172 0.000 0.990 52 G CA -0.327 44.641 45.100 -0.221 0.000 0.646 52 G HN 0.282 nan 8.290 nan 0.000 0.517 53 W N 0.629 121.873 121.300 -0.093 0.000 2.210 53 W HA 0.532 5.189 4.660 -0.005 0.000 0.330 53 W C 1.454 178.006 176.519 0.056 0.000 1.334 53 W CA 0.304 57.656 57.345 0.011 0.000 1.227 53 W CB 0.813 30.252 29.460 -0.036 0.000 1.178 53 W HN 0.301 nan 8.180 nan 0.000 0.560 54 A N 3.266 126.280 122.820 0.323 0.000 1.930 54 A HA 0.337 4.654 4.320 -0.005 0.000 0.217 54 A C 0.912 178.618 177.584 0.203 0.000 1.175 54 A CA 1.496 53.680 52.037 0.244 0.000 0.627 54 A CB -0.401 18.750 19.000 0.253 0.000 0.815 54 A HN 0.652 nan 8.150 nan 0.000 0.443 55 A N -0.715 122.197 122.820 0.153 0.000 2.486 55 A HA 0.627 4.944 4.320 -0.005 0.000 0.300 55 A C -1.297 176.177 177.584 -0.184 0.000 1.048 55 A CA -0.453 51.564 52.037 -0.034 0.000 0.696 55 A CB 1.082 20.011 19.000 -0.120 0.000 1.278 55 A HN 0.157 nan 8.150 nan 0.000 0.405 56 L N 2.837 123.982 121.223 -0.129 0.000 2.356 56 L HA 0.497 4.834 4.340 -0.005 0.000 0.277 56 L C -0.508 176.291 176.870 -0.117 0.000 0.996 56 L CA -0.420 54.324 54.840 -0.160 0.000 0.822 56 L CB 1.405 43.395 42.059 -0.116 0.000 1.256 56 L HN 0.736 nan 8.230 nan 0.000 0.413 57 N N 0.895 119.500 118.700 -0.158 0.000 2.384 57 N HA 0.483 5.220 4.740 -0.005 0.000 0.301 57 N C 0.143 175.560 175.510 -0.155 0.000 1.133 57 N CA -0.301 52.696 53.050 -0.089 0.000 0.853 57 N CB 2.627 41.055 38.487 -0.099 0.000 1.241 57 N HN 0.624 nan 8.380 nan 0.000 0.502 58 T N -1.791 112.695 114.554 -0.112 0.000 2.729 58 T HA 0.125 4.472 4.350 -0.005 0.000 0.298 58 T C 0.686 175.220 174.700 -0.278 0.000 1.013 58 T CA -0.543 61.451 62.100 -0.177 0.000 0.957 58 T CB 0.612 69.403 68.868 -0.128 0.000 1.130 58 T HN 0.485 nan 8.240 nan 0.000 0.526 59 E N 0.438 120.464 120.200 -0.289 0.000 2.622 59 E HA 0.125 4.472 4.350 -0.005 0.000 0.255 59 E C -0.109 176.379 176.600 -0.186 0.000 1.313 59 E CA -0.956 55.277 56.400 -0.278 0.000 1.011 59 E CB -0.003 29.564 29.700 -0.220 0.000 1.173 59 E HN 0.864 nan 8.360 nan 0.000 0.601 60 Y N -1.527 118.471 120.300 -0.504 0.000 2.805 60 Y HA 0.151 4.697 4.550 -0.005 0.000 0.331 60 Y C -0.087 175.662 175.900 -0.251 0.000 1.241 60 Y CA -1.213 56.618 58.100 -0.449 0.000 1.546 60 Y CB 0.246 38.302 38.460 -0.674 0.000 1.248 60 Y HN 0.283 nan 8.280 nan 0.000 0.559 61 C N 5.988 125.254 119.300 -0.055 0.000 2.271 61 C HA 0.365 4.822 4.460 -0.005 0.000 0.323 61 C C 0.422 175.498 174.990 0.143 0.000 1.245 61 C CA -0.552 58.426 59.018 -0.067 0.000 1.548 61 C CB -0.216 27.456 27.740 -0.114 0.000 2.214 61 C HN 0.986 nan 8.230 nan 0.000 0.477 62 S N 4.602 120.407 115.700 0.175 0.000 2.525 62 S HA 0.123 4.590 4.470 -0.005 0.000 0.285 62 S C 1.249 175.983 174.600 0.224 0.000 1.283 62 S CA -0.268 58.108 58.200 0.294 0.000 1.072 62 S CB 0.148 63.591 63.200 0.405 0.000 0.867 62 S HN 0.775 nan 8.310 nan 0.000 0.492 63 I N 2.273 122.886 120.570 0.072 0.000 3.251 63 I HA 0.305 4.472 4.170 -0.005 0.000 0.277 63 I C 0.633 176.695 176.117 -0.091 0.000 1.268 63 I CA 0.149 61.456 61.300 0.011 0.000 1.449 63 I CB -0.102 37.805 38.000 -0.154 0.000 1.083 63 I HN 0.525 nan 8.210 nan 0.000 0.464 64 N N 0.574 119.131 118.700 -0.239 0.000 2.935 64 N HA 0.209 4.946 4.740 -0.005 0.000 0.248 64 N C -2.595 172.290 175.510 -1.041 0.000 1.276 64 N CA -0.890 51.666 53.050 -0.824 0.000 0.906 64 N CB 2.033 39.832 38.487 -1.146 0.000 1.564 64 N HN -0.365 nan 8.380 nan 0.000 0.500 65 P HA -0.141 nan 4.420 nan 0.000 0.220 65 P C 0.621 177.533 177.300 -0.647 0.000 1.144 65 P CA 1.387 63.616 63.100 -1.451 0.000 0.800 65 P CB 0.072 31.022 31.700 -1.251 0.000 0.772 66 E N -1.522 118.360 120.200 -0.530 0.000 2.502 66 E HA 0.030 4.377 4.350 -0.005 0.000 0.194 66 E C 0.444 176.760 176.600 -0.473 0.000 1.062 66 E CA 0.186 56.378 56.400 -0.347 0.000 0.867 66 E CB -0.199 29.404 29.700 -0.161 0.000 0.888 66 E HN -0.047 nan 8.360 nan 0.000 0.510 67 S N 1.122 116.480 115.700 -0.569 0.000 2.062 67 S HA 0.119 4.586 4.470 -0.005 0.000 0.163 67 S C -1.343 173.063 174.600 -0.324 0.000 1.612 67 S CA -0.810 56.917 58.200 -0.788 0.000 1.251 67 S CB 0.293 62.707 63.200 -1.310 0.000 1.174 67 S HN 0.292 nan 8.310 nan 0.000 0.428 68 D N 1.213 121.572 120.400 -0.069 0.000 2.280 68 D HA 0.339 4.975 4.640 -0.005 0.000 0.236 68 D C 0.459 176.904 176.300 0.242 0.000 1.082 68 D CA -0.396 53.718 54.000 0.191 0.000 0.834 68 D CB 1.556 42.454 40.800 0.164 0.000 1.100 68 D HN 0.176 nan 8.370 nan 0.000 0.486 69 D N 1.952 122.556 120.400 0.340 0.000 2.340 69 D HA 0.025 4.662 4.640 -0.005 0.000 0.220 69 D C -0.109 176.284 176.300 0.155 0.000 1.039 69 D CA 0.269 54.460 54.000 0.319 0.000 0.866 69 D CB 0.131 41.132 40.800 0.334 0.000 0.913 69 D HN 0.379 nan 8.370 nan 0.000 0.523 70 T N -0.314 114.309 114.554 0.115 0.000 2.891 70 T HA -0.116 4.231 4.350 -0.005 0.000 0.296 70 T C 1.348 176.139 174.700 0.152 0.000 1.025 70 T CA 0.439 62.592 62.100 0.088 0.000 1.149 70 T CB 0.344 69.259 68.868 0.079 0.000 1.007 70 T HN 0.444 nan 8.240 nan 0.000 0.528 71 H N 1.724 120.770 119.070 -0.040 0.000 2.524 71 H HA 0.165 4.718 4.556 -0.006 0.000 0.282 71 H C 0.995 176.263 175.328 -0.100 0.000 1.016 71 H CA -0.032 55.975 56.048 -0.067 0.000 1.270 71 H CB 0.254 29.963 29.762 -0.088 0.000 1.394 71 H HN 0.349 nan 8.280 nan 0.000 0.568 72 R N 0.766 121.007 120.500 -0.431 0.000 2.582 72 R HA 0.259 4.596 4.340 -0.005 0.000 0.271 72 R C -0.944 175.262 176.300 -0.157 0.000 1.078 72 R CA -0.825 54.981 56.100 -0.489 0.000 1.127 72 R CB 0.934 30.843 30.300 -0.652 0.000 1.038 72 R HN 0.174 nan 8.270 nan 0.000 0.500 73 L N 1.586 122.763 121.223 -0.076 0.000 2.287 73 L HA 0.317 4.653 4.340 -0.005 0.000 0.287 73 L C -0.484 176.435 176.870 0.082 0.000 1.022 73 L CA 0.293 55.133 54.840 0.000 0.000 0.814 73 L CB 1.397 43.444 42.059 -0.021 0.000 1.217 73 L HN 0.772 nan 8.230 nan 0.000 0.420 74 S N 3.906 119.494 115.700 -0.188 0.000 2.677 74 S HA 0.966 5.432 4.470 -0.005 0.000 0.304 74 S C -0.145 174.211 174.600 -0.407 0.000 1.108 74 S CA -0.408 57.456 58.200 -0.560 0.000 0.944 74 S CB 1.402 63.769 63.200 -1.389 0.000 1.127 74 S HN 0.963 nan 8.310 nan 0.000 0.511 75 A N 1.115 123.687 122.820 -0.413 0.000 2.313 75 A HA 0.754 5.071 4.320 -0.005 0.000 0.261 75 A C 0.132 177.512 177.584 -0.339 0.000 1.090 75 A CA -0.729 51.123 52.037 -0.309 0.000 0.807 75 A CB 0.262 19.117 19.000 -0.242 0.000 1.055 75 A HN 0.831 nan 8.150 nan 0.000 0.492 76 R N -0.386 119.894 120.500 -0.365 0.000 2.604 76 R HA 0.503 4.840 4.340 -0.005 0.000 0.281 76 R C -1.767 174.325 176.300 -0.348 0.000 1.020 76 R CA -0.632 55.154 56.100 -0.523 0.000 0.899 76 R CB 1.681 31.291 30.300 -1.149 0.000 1.205 76 R HN 0.533 nan 8.270 nan 0.000 0.450 77 I N 2.032 122.494 120.570 -0.180 0.000 2.944 77 I HA 0.230 4.397 4.170 -0.005 0.000 0.334 77 I C -0.243 175.966 176.117 0.154 0.000 1.420 77 I CA -0.416 60.876 61.300 -0.013 0.000 0.856 77 I CB 0.235 38.239 38.000 0.007 0.000 2.091 77 I HN 0.655 nan 8.210 nan 0.000 0.571 78 W N 1.217 122.494 121.300 -0.039 0.000 2.481 78 W HA 0.154 4.811 4.660 -0.005 0.000 0.293 78 W C 0.756 177.260 176.519 -0.026 0.000 1.201 78 W CA 0.448 57.756 57.345 -0.062 0.000 1.328 78 W CB -0.746 28.669 29.460 -0.075 0.000 1.112 78 W HN 0.435 nan 8.180 nan 0.000 0.546 79 D N -2.582 117.959 120.400 0.235 0.000 2.867 79 D HA 0.140 4.777 4.640 -0.005 0.000 0.308 79 D C 0.550 176.906 176.300 0.092 0.000 1.202 79 D CA -0.450 53.640 54.000 0.151 0.000 1.035 79 D CB 0.534 41.435 40.800 0.169 0.000 1.427 79 D HN -0.283 nan 8.370 nan 0.000 0.570 80 E N -0.328 119.904 120.200 0.055 0.000 2.150 80 E HA 0.095 4.442 4.350 -0.005 0.000 0.193 80 E C 2.054 178.627 176.600 -0.046 0.000 0.985 80 E CA 1.465 57.871 56.400 0.010 0.000 0.814 80 E CB -0.622 29.077 29.700 -0.001 0.000 0.752 80 E HN 0.573 nan 8.360 nan 0.000 0.466 81 G N 1.256 109.998 108.800 -0.096 0.000 2.440 81 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.218 81 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.218 81 G C 1.135 175.933 174.900 -0.171 0.000 1.154 81 G CA 1.063 45.938 45.100 -0.375 0.000 0.767 81 G HN 0.151 nan 8.290 nan 0.000 0.552 82 D N 0.187 120.607 120.400 0.032 0.000 2.117 82 D HA -0.066 4.571 4.640 -0.005 0.000 0.198 82 D C 2.786 179.097 176.300 0.019 0.000 0.982 82 D CA 0.578 54.598 54.000 0.033 0.000 0.828 82 D CB -0.384 40.412 40.800 -0.007 0.000 0.967 82 D HN 0.185 nan 8.370 nan 0.000 0.464 83 V N 1.633 121.563 119.914 0.027 0.000 2.332 83 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 83 V C 2.628 178.724 176.094 0.002 0.000 1.055 83 V CA 1.546 63.871 62.300 0.043 0.000 1.038 83 V CB -0.452 31.397 31.823 0.043 0.000 0.651 83 V HN 0.182 nan 8.190 nan 0.000 0.450 84 R N 0.480 120.959 120.500 -0.034 0.000 2.070 84 R HA -0.189 4.148 4.340 -0.005 0.000 0.233 84 R C 2.074 178.342 176.300 -0.054 0.000 1.137 84 R CA 2.287 58.354 56.100 -0.055 0.000 0.945 84 R CB -0.565 29.681 30.300 -0.089 0.000 0.845 84 R HN 0.502 nan 8.270 nan 0.000 0.430 85 N N 0.753 119.422 118.700 -0.051 0.000 2.188 85 N HA -0.091 4.646 4.740 -0.005 0.000 0.184 85 N C 1.794 177.277 175.510 -0.045 0.000 1.018 85 N CA 1.034 54.058 53.050 -0.043 0.000 0.858 85 N CB -0.191 38.287 38.487 -0.016 0.000 0.989 85 N HN 0.251 nan 8.380 nan 0.000 0.426 86 L N 0.269 121.482 121.223 -0.016 0.000 2.313 86 L HA 0.011 4.348 4.340 -0.005 0.000 0.214 86 L C 2.184 178.989 176.870 -0.108 0.000 1.119 86 L CA 0.619 55.462 54.840 0.006 0.000 0.809 86 L CB -0.143 42.022 42.059 0.177 0.000 0.933 86 L HN 0.143 nan 8.230 nan 0.000 0.449 87 K N 0.598 120.934 120.400 -0.106 0.000 2.148 87 K HA -0.156 4.161 4.320 -0.005 0.000 0.204 87 K C 2.143 178.653 176.600 -0.149 0.000 1.050 87 K CA 1.074 57.267 56.287 -0.157 0.000 0.942 87 K CB -0.002 32.445 32.500 -0.089 0.000 0.724 87 K HN 0.261 nan 8.250 nan 0.000 0.446 88 A N 1.532 124.289 122.820 -0.106 0.000 1.917 88 A HA -0.235 4.082 4.320 -0.005 0.000 0.219 88 A C 2.122 179.642 177.584 -0.107 0.000 1.182 88 A CA 1.786 53.772 52.037 -0.085 0.000 0.633 88 A CB -0.567 18.388 19.000 -0.074 0.000 0.819 88 A HN 0.436 nan 8.150 nan 0.000 0.448 89 M N 0.547 120.063 119.600 -0.140 0.000 2.123 89 M HA -0.122 4.354 4.480 -0.005 0.000 0.263 89 M C 2.298 178.447 176.300 -0.251 0.000 1.069 89 M CA 2.599 57.807 55.300 -0.154 0.000 1.133 89 M CB -1.154 31.368 32.600 -0.130 0.000 1.356 89 M HN 0.631 nan 8.290 nan 0.000 0.415 90 T N -1.572 112.737 114.554 -0.407 0.000 2.777 90 T HA -0.136 4.211 4.350 -0.005 0.000 0.266 90 T C 1.456 175.796 174.700 -0.600 0.000 1.040 90 T CA 1.609 63.325 62.100 -0.639 0.000 1.141 90 T CB -0.633 67.763 68.868 -0.787 0.000 0.868 90 T HN 0.271 nan 8.240 nan 0.000 0.444 91 D N 1.240 121.477 120.400 -0.271 0.000 2.084 91 D HA -0.064 4.573 4.640 -0.005 0.000 0.194 91 D C 2.230 178.493 176.300 -0.062 0.000 0.990 91 D CA 1.366 55.312 54.000 -0.089 0.000 0.826 91 D CB -0.468 40.306 40.800 -0.042 0.000 0.971 91 D HN 0.441 nan 8.370 nan 0.000 0.453 92 E N 0.154 120.320 120.200 -0.057 0.000 2.110 92 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 92 E C 2.040 178.704 176.600 0.107 0.000 0.988 92 E CA 0.365 56.791 56.400 0.042 0.000 0.804 92 E CB -0.100 29.640 29.700 0.068 0.000 0.745 92 E HN 0.034 nan 8.360 nan 0.000 0.458 93 V N -0.087 119.813 119.914 -0.024 0.000 2.379 93 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 93 V C 1.741 177.889 176.094 0.090 0.000 1.044 93 V CA 2.118 64.429 62.300 0.018 0.000 1.036 93 V CB -0.538 31.213 31.823 -0.120 0.000 0.664 93 V HN 0.428 nan 8.190 nan 0.000 0.453 94 H N -0.074 119.014 119.070 0.030 0.000 2.387 94 H HA -0.194 4.359 4.556 -0.005 0.000 0.299 94 H C 2.349 177.669 175.328 -0.013 0.000 1.090 94 H CA 1.547 57.600 56.048 0.009 0.000 1.332 94 H CB 0.037 29.784 29.762 -0.026 0.000 1.386 94 H HN 0.311 nan 8.280 nan 0.000 0.516 95 K N 0.742 121.176 120.400 0.057 0.000 2.218 95 K HA -0.192 4.125 4.320 -0.005 0.000 0.205 95 K C 0.282 176.690 176.600 -0.321 0.000 1.046 95 K CA 1.385 57.576 56.287 -0.161 0.000 0.933 95 K CB 0.070 32.408 32.500 -0.270 0.000 0.728 95 K HN 0.402 nan 8.250 nan 0.000 0.454 96 Y N -0.487 119.850 120.300 0.061 0.000 2.607 96 Y HA 0.261 4.808 4.550 -0.005 0.000 0.266 96 Y C 1.054 176.988 175.900 0.057 0.000 1.178 96 Y CA 0.094 58.225 58.100 0.052 0.000 1.226 96 Y CB 1.026 39.510 38.460 0.040 0.000 1.144 96 Y HN 0.242 nan 8.280 nan 0.000 0.528 97 G N 0.315 109.206 108.800 0.152 0.000 2.160 97 G HA2 -0.172 3.784 3.960 -0.005 0.000 0.251 97 G HA3 -0.172 3.784 3.960 -0.005 0.000 0.251 97 G C 0.247 175.237 174.900 0.150 0.000 1.008 97 G CA 0.176 45.354 45.100 0.129 0.000 0.724 97 G HN 0.648 nan 8.290 nan 0.000 0.514 98 A N -0.846 122.083 122.820 0.182 0.000 2.288 98 A HA 0.917 5.234 4.320 -0.005 0.000 0.328 98 A C 0.370 178.076 177.584 0.203 0.000 1.123 98 A CA -0.714 51.425 52.037 0.170 0.000 0.861 98 A CB 1.035 20.124 19.000 0.148 0.000 1.272 98 A HN 0.705 nan 8.150 nan 0.000 0.490 99 L N 0.121 121.448 121.223 0.173 0.000 2.399 99 L HA 0.672 5.009 4.340 -0.005 0.000 0.265 99 L C 0.466 177.413 176.870 0.129 0.000 1.089 99 L CA -0.545 54.412 54.840 0.195 0.000 0.802 99 L CB 1.535 43.699 42.059 0.176 0.000 1.180 99 L HN 0.776 nan 8.230 nan 0.000 0.454 100 A N 0.544 123.450 122.820 0.144 0.000 2.355 100 A HA 0.843 5.159 4.320 -0.005 0.000 0.317 100 A C -0.288 177.492 177.584 0.328 0.000 1.094 100 A CA -0.284 51.817 52.037 0.106 0.000 0.764 100 A CB 1.634 20.544 19.000 -0.150 0.000 1.230 100 A HN 0.763 nan 8.150 nan 0.000 0.448 101 G N -0.697 108.319 108.800 0.359 0.000 2.605 101 G HA2 0.654 4.611 3.960 -0.005 0.000 0.296 101 G HA3 0.654 4.611 3.960 -0.005 0.000 0.296 101 G C -1.565 173.423 174.900 0.147 0.000 1.304 101 G CA -0.563 44.743 45.100 0.344 0.000 0.941 101 G HN 1.517 nan 8.290 nan 0.000 0.475 102 V N -0.431 119.402 119.914 -0.136 0.000 2.841 102 V HA 0.664 4.781 4.120 -0.005 0.000 0.310 102 V C -1.012 175.031 176.094 -0.084 0.000 1.090 102 V CA -0.853 61.187 62.300 -0.433 0.000 0.930 102 V CB 2.015 33.142 31.823 -1.159 0.000 1.014 102 V HN 0.814 nan 8.190 nan 0.000 0.425 103 E N 5.774 125.888 120.200 -0.144 0.000 2.070 103 E HA 0.390 4.737 4.350 -0.005 0.000 0.261 103 E C -0.847 175.801 176.600 0.079 0.000 0.926 103 E CA -0.537 55.803 56.400 -0.101 0.000 0.760 103 E CB 0.838 30.262 29.700 -0.459 0.000 1.133 103 E HN 0.692 nan 8.360 nan 0.000 0.420 104 L N 4.861 126.218 121.223 0.224 0.000 2.534 104 L HA 0.106 4.443 4.340 -0.005 0.000 0.271 104 L C -0.299 176.868 176.870 0.496 0.000 1.178 104 L CA 0.177 55.197 54.840 0.299 0.000 0.907 104 L CB 0.023 42.292 42.059 0.351 0.000 1.164 104 L HN 0.548 nan 8.230 nan 0.000 0.482 105 W N 6.069 127.466 121.300 0.161 0.000 2.785 105 W HA 0.455 5.112 4.660 -0.005 0.000 0.333 105 W C -1.641 174.892 176.519 0.023 0.000 1.062 105 W CA -0.977 56.471 57.345 0.172 0.000 1.233 105 W CB 1.096 30.662 29.460 0.177 0.000 1.413 105 W HN 0.257 nan 8.180 nan 0.000 0.489 106 Y N 4.804 124.658 120.300 -0.743 0.000 2.354 106 Y HA 0.504 5.051 4.550 -0.005 0.000 0.330 106 Y C 0.551 175.855 175.900 -0.994 0.000 1.011 106 Y CA -0.342 57.226 58.100 -0.887 0.000 1.099 106 Y CB 2.244 40.465 38.460 -0.398 0.000 1.179 106 Y HN 0.626 nan 8.280 nan 0.000 0.442 107 G N 2.656 110.610 108.800 -1.410 0.000 3.126 107 G HA2 0.417 4.374 3.960 -0.005 0.000 0.224 107 G HA3 0.417 4.374 3.960 -0.005 0.000 0.224 107 G C 0.738 175.623 174.900 -0.025 0.000 1.142 107 G CA 0.313 45.148 45.100 -0.441 0.000 0.759 107 G HN 1.399 nan 8.290 nan 0.000 0.550 108 G N 0.104 108.805 108.800 -0.165 0.000 2.552 108 G HA2 0.065 4.021 3.960 -0.005 0.000 0.265 108 G HA3 0.065 4.021 3.960 -0.005 0.000 0.265 108 G C 1.319 176.152 174.900 -0.111 0.000 1.234 108 G CA 0.590 45.677 45.100 -0.022 0.000 0.944 108 G HN 1.177 nan 8.290 nan 0.000 0.568 109 A N -1.402 121.308 122.820 -0.183 0.000 2.168 109 A HA 0.138 4.455 4.320 -0.005 0.000 0.215 109 A C 1.819 179.457 177.584 0.090 0.000 1.152 109 A CA 2.033 53.956 52.037 -0.189 0.000 0.716 109 A CB -0.584 18.081 19.000 -0.558 0.000 0.794 109 A HN 0.761 nan 8.150 nan 0.000 0.465 110 H N 0.104 119.345 119.070 0.284 0.000 2.491 110 H HA 0.143 4.696 4.556 -0.005 0.000 0.290 110 H C 1.100 176.696 175.328 0.447 0.000 1.050 110 H CA 0.472 56.797 56.048 0.461 0.000 1.309 110 H CB -0.369 29.772 29.762 0.631 0.000 1.392 110 H HN 0.464 nan 8.280 nan 0.000 0.554 111 A N 2.758 125.808 122.820 0.384 0.000 2.269 111 A HA 0.262 4.579 4.320 -0.005 0.000 0.302 111 A C -1.303 176.369 177.584 0.147 0.000 1.266 111 A CA -1.306 50.911 52.037 0.300 0.000 0.894 111 A CB 0.822 19.868 19.000 0.077 0.000 1.147 111 A HN 0.043 nan 8.150 nan 0.000 0.537 112 P HA -0.084 nan 4.420 nan 0.000 0.233 112 P C -0.229 177.095 177.300 0.041 0.000 1.167 112 P CA 0.299 63.443 63.100 0.073 0.000 0.770 112 P CB -0.115 31.624 31.700 0.065 0.000 0.837 113 N N -0.998 117.731 118.700 0.049 0.000 2.727 113 N HA -0.177 4.560 4.740 -0.005 0.000 0.249 113 N C 0.758 176.280 175.510 0.020 0.000 1.048 113 N CA 0.683 53.744 53.050 0.017 0.000 0.714 113 N CB -2.076 36.388 38.487 -0.037 0.000 0.959 113 N HN 0.336 nan 8.380 nan 0.000 0.544 114 M N -0.811 118.813 119.600 0.040 0.000 2.374 114 M HA -0.103 4.374 4.480 -0.005 0.000 0.264 114 M C 1.949 178.265 176.300 0.026 0.000 1.067 114 M CA 1.312 56.627 55.300 0.024 0.000 1.103 114 M CB 0.030 32.644 32.600 0.023 0.000 1.402 114 M HN 0.324 nan 8.290 nan 0.000 0.444 115 E N 0.184 120.411 120.200 0.046 0.000 2.079 115 E HA -0.110 4.237 4.350 -0.005 0.000 0.191 115 E C 2.018 178.641 176.600 0.038 0.000 0.961 115 E CA 1.239 57.669 56.400 0.051 0.000 0.823 115 E CB 0.184 29.934 29.700 0.084 0.000 0.789 115 E HN 0.422 nan 8.360 nan 0.000 0.459 116 S N 0.278 115.996 115.700 0.030 0.000 2.387 116 S HA -0.092 4.375 4.470 -0.005 0.000 0.226 116 S C 1.073 175.645 174.600 -0.048 0.000 1.026 116 S CA 0.889 59.070 58.200 -0.033 0.000 0.972 116 S CB -0.242 62.884 63.200 -0.122 0.000 0.814 116 S HN 0.376 nan 8.310 nan 0.000 0.477 117 R N 0.126 120.605 120.500 -0.036 0.000 3.963 117 R HA -0.137 4.200 4.340 -0.005 0.000 0.394 117 R C 0.413 176.681 176.300 -0.053 0.000 1.131 117 R CA 0.447 56.525 56.100 -0.037 0.000 1.059 117 R CB -2.789 27.494 30.300 -0.028 0.000 1.614 117 R HN 0.641 nan 8.270 nan 0.000 0.546 118 A N 0.804 123.576 122.820 -0.079 0.000 2.296 118 A HA 0.490 4.807 4.320 -0.005 0.000 0.264 118 A C 0.514 178.054 177.584 -0.074 0.000 1.097 118 A CA 0.185 52.169 52.037 -0.090 0.000 0.811 118 A CB 0.447 19.363 19.000 -0.141 0.000 1.072 118 A HN 0.138 nan 8.150 nan 0.000 0.495 119 T N 3.224 117.742 114.554 -0.059 0.000 2.749 119 T HA 0.530 4.877 4.350 -0.005 0.000 0.287 119 T C -2.453 172.223 174.700 -0.040 0.000 0.970 119 T CA -0.767 61.304 62.100 -0.047 0.000 0.980 119 T CB 1.030 69.877 68.868 -0.035 0.000 0.924 119 T HN 0.576 nan 8.240 nan 0.000 0.456 120 P HA 0.397 nan 4.420 nan 0.000 0.276 120 P C -0.590 176.717 177.300 0.011 0.000 1.244 120 P CA -0.738 62.333 63.100 -0.049 0.000 0.801 120 P CB 1.281 32.904 31.700 -0.127 0.000 1.006 121 R N 0.169 120.749 120.500 0.134 0.000 2.803 121 R HA 0.804 5.141 4.340 -0.005 0.000 0.276 121 R C 0.138 176.466 176.300 0.045 0.000 0.978 121 R CA -0.693 55.443 56.100 0.060 0.000 0.939 121 R CB 2.247 32.579 30.300 0.052 0.000 1.179 121 R HN 0.697 nan 8.270 nan 0.000 0.472 122 G N 0.494 109.258 108.800 -0.060 0.000 2.687 122 G HA2 0.346 4.303 3.960 -0.005 0.000 0.291 122 G HA3 0.346 4.303 3.960 -0.005 0.000 0.291 122 G C -2.382 172.349 174.900 -0.282 0.000 1.420 122 G CA -0.995 44.027 45.100 -0.131 0.000 0.796 122 G HN 0.295 nan 8.290 nan 0.000 0.485 123 P HA 0.020 nan 4.420 nan 0.000 0.217 123 P C 0.570 177.699 177.300 -0.285 0.000 1.150 123 P CA 0.951 63.564 63.100 -0.812 0.000 0.832 123 P CB 0.379 31.276 31.700 -1.338 0.000 0.787 124 S N -1.718 113.906 115.700 -0.127 0.000 2.618 124 S HA 0.304 4.771 4.470 -0.005 0.000 0.277 124 S C -0.902 173.745 174.600 0.078 0.000 1.138 124 S CA -0.692 57.502 58.200 -0.011 0.000 0.844 124 S CB 1.983 65.186 63.200 0.005 0.000 1.127 124 S HN -0.012 nan 8.310 nan 0.000 0.474 125 Q N 1.086 120.917 119.800 0.051 0.000 2.296 125 Q HA 0.497 4.834 4.340 -0.005 0.000 0.262 125 Q C -1.549 174.524 176.000 0.123 0.000 0.981 125 Q CA -0.162 55.660 55.803 0.032 0.000 0.905 125 Q CB 0.277 29.031 28.738 0.027 0.000 1.186 125 Q HN 0.705 nan 8.270 nan 0.000 0.399 126 Y N 0.595 120.898 120.300 0.006 0.000 2.609 126 Y HA 0.750 5.297 4.550 -0.005 0.000 0.336 126 Y C -1.775 174.023 175.900 -0.170 0.000 1.129 126 Y CA -1.342 56.724 58.100 -0.057 0.000 1.040 126 Y CB 0.735 39.143 38.460 -0.088 0.000 1.310 126 Y HN 0.559 nan 8.280 nan 0.000 0.460 127 A N 1.874 124.528 122.820 -0.275 0.000 2.260 127 A HA 0.552 4.869 4.320 -0.005 0.000 0.308 127 A C 0.041 177.586 177.584 -0.064 0.000 1.254 127 A CA -0.409 51.207 52.037 -0.701 0.000 0.874 127 A CB 0.460 18.834 19.000 -1.043 0.000 1.153 127 A HN 0.886 nan 8.150 nan 0.000 0.527 128 S N 1.318 117.036 115.700 0.031 0.000 2.546 128 S HA 0.008 4.475 4.470 -0.005 0.000 0.290 128 S C 1.462 176.226 174.600 0.273 0.000 1.290 128 S CA 0.348 58.785 58.200 0.394 0.000 1.069 128 S CB 0.345 63.820 63.200 0.458 0.000 0.846 128 S HN 0.761 nan 8.310 nan 0.000 0.495 129 E N 5.357 125.770 120.200 0.355 0.000 2.347 129 E HA -0.142 4.204 4.350 -0.005 0.000 0.196 129 E C 1.378 178.141 176.600 0.272 0.000 1.008 129 E CA 0.839 57.381 56.400 0.236 0.000 0.852 129 E CB -0.306 29.535 29.700 0.235 0.000 0.783 129 E HN 0.828 nan 8.360 nan 0.000 0.505 130 F N 1.616 121.658 119.950 0.153 0.000 2.222 130 F HA 0.100 4.624 4.527 -0.006 0.000 0.285 130 F C 0.964 176.820 175.800 0.093 0.000 1.068 130 F CA 0.258 58.315 58.000 0.094 0.000 1.265 130 F CB 0.547 39.567 39.000 0.033 0.000 1.087 130 F HN -0.225 nan 8.300 nan 0.000 0.511 131 E N 1.632 121.824 120.200 -0.014 0.000 2.079 131 E HA 0.080 4.427 4.350 -0.005 0.000 0.252 131 E C 0.936 177.509 176.600 -0.044 0.000 0.992 131 E CA 0.277 56.592 56.400 -0.141 0.000 0.829 131 E CB 0.752 30.423 29.700 -0.047 0.000 1.158 131 E HN 0.421 nan 8.360 nan 0.000 0.435 132 T N -0.845 113.668 114.554 -0.067 0.000 3.052 132 T HA -0.079 4.268 4.350 -0.005 0.000 0.270 132 T C 1.365 176.016 174.700 -0.082 0.000 1.147 132 T CA 0.719 62.779 62.100 -0.067 0.000 1.089 132 T CB -0.003 68.836 68.868 -0.049 0.000 0.875 132 T HN 0.291 nan 8.240 nan 0.000 0.541 133 L N 0.429 121.624 121.223 -0.047 0.000 2.693 133 L HA 0.356 4.693 4.340 -0.005 0.000 0.235 133 L C 0.982 177.903 176.870 0.085 0.000 1.127 133 L CA -0.310 54.551 54.840 0.035 0.000 0.914 133 L CB 0.488 42.560 42.059 0.023 0.000 1.193 133 L HN 0.181 nan 8.230 nan 0.000 0.502 134 S N -0.088 115.605 115.700 -0.012 0.000 2.422 134 S HA 0.470 4.937 4.470 -0.005 0.000 0.308 134 S C -0.849 173.700 174.600 -0.085 0.000 1.097 134 S CA -0.269 57.939 58.200 0.013 0.000 1.099 134 S CB 0.237 63.442 63.200 0.009 0.000 0.976 134 S HN 0.110 nan 8.310 nan 0.000 0.471 135 Y N 2.410 122.632 120.300 -0.130 0.000 2.528 135 Y HA 0.594 5.141 4.550 -0.005 0.000 0.335 135 Y C 0.752 176.502 175.900 -0.251 0.000 1.093 135 Y CA -1.004 56.969 58.100 -0.212 0.000 1.134 135 Y CB 1.481 39.853 38.460 -0.147 0.000 1.253 135 Y HN 0.859 nan 8.280 nan 0.000 0.478 136 C N 0.325 119.511 119.300 -0.191 0.000 2.630 136 C HA 0.716 5.173 4.460 -0.005 0.000 0.346 136 C C -0.625 174.299 174.990 -0.111 0.000 1.245 136 C CA -1.416 57.490 59.018 -0.187 0.000 1.804 136 C CB 1.369 28.921 27.740 -0.314 0.000 2.279 136 C HN 0.917 nan 8.230 nan 0.000 0.498 137 K N 1.109 121.463 120.400 -0.077 0.000 2.172 137 K HA 0.280 4.596 4.320 -0.005 0.000 0.276 137 K C -0.041 176.526 176.600 -0.054 0.000 1.013 137 K CA 0.115 56.370 56.287 -0.053 0.000 0.913 137 K CB 0.860 33.337 32.500 -0.038 0.000 1.055 137 K HN 0.941 nan 8.250 nan 0.000 0.461 138 E N 4.822 124.996 120.200 -0.043 0.000 2.376 138 E HA -0.002 4.345 4.350 -0.005 0.000 0.266 138 E C -0.540 176.038 176.600 -0.037 0.000 1.009 138 E CA -0.123 56.252 56.400 -0.042 0.000 0.902 138 E CB 0.596 30.281 29.700 -0.024 0.000 0.972 138 E HN 0.486 nan 8.360 nan 0.000 0.439 139 M N 4.244 123.818 119.600 -0.044 0.000 2.217 139 M HA 0.094 4.571 4.480 -0.005 0.000 0.354 139 M C -0.141 176.149 176.300 -0.017 0.000 1.225 139 M CA -0.265 55.017 55.300 -0.030 0.000 1.137 139 M CB 0.606 33.197 32.600 -0.016 0.000 1.576 139 M HN 0.531 nan 8.290 nan 0.000 0.461 140 D N 1.813 122.202 120.400 -0.019 0.000 2.487 140 D HA 0.292 4.929 4.640 -0.005 0.000 0.262 140 D C 0.753 177.042 176.300 -0.017 0.000 1.130 140 D CA -0.704 53.293 54.000 -0.005 0.000 1.038 140 D CB 0.631 41.430 40.800 -0.003 0.000 1.142 140 D HN 0.526 nan 8.370 nan 0.000 0.575 141 L N -0.327 120.900 121.223 0.007 0.000 2.127 141 L HA -0.177 4.159 4.340 -0.005 0.000 0.211 141 L C 2.303 179.160 176.870 -0.022 0.000 1.089 141 L CA 1.740 56.585 54.840 0.008 0.000 0.757 141 L CB -0.752 41.344 42.059 0.063 0.000 0.899 141 L HN 0.545 nan 8.230 nan 0.000 0.434 142 S N -1.522 114.162 115.700 -0.027 0.000 2.406 142 S HA -0.141 4.326 4.470 -0.005 0.000 0.228 142 S C 1.537 176.089 174.600 -0.080 0.000 1.020 142 S CA 0.757 58.929 58.200 -0.046 0.000 0.965 142 S CB -0.239 62.939 63.200 -0.037 0.000 0.798 142 S HN 0.344 nan 8.310 nan 0.000 0.488 143 D N 2.099 122.454 120.400 -0.074 0.000 2.097 143 D HA -0.017 4.619 4.640 -0.005 0.000 0.195 143 D C 1.957 178.184 176.300 -0.122 0.000 0.989 143 D CA 1.271 55.214 54.000 -0.096 0.000 0.827 143 D CB -0.391 40.371 40.800 -0.064 0.000 0.966 143 D HN 0.430 nan 8.370 nan 0.000 0.456 144 I N 1.222 121.736 120.570 -0.093 0.000 2.208 144 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 144 I C 2.499 178.561 176.117 -0.091 0.000 1.097 144 I CA 1.088 62.345 61.300 -0.072 0.000 1.363 144 I CB -0.217 37.656 38.000 -0.211 0.000 1.051 144 I HN -0.069 nan 8.210 nan 0.000 0.413 145 A N -0.081 122.672 122.820 -0.110 0.000 1.898 145 A HA -0.276 4.041 4.320 -0.005 0.000 0.216 145 A C 2.311 179.782 177.584 -0.188 0.000 1.181 145 A CA 1.714 53.680 52.037 -0.119 0.000 0.620 145 A CB -0.685 18.265 19.000 -0.082 0.000 0.819 145 A HN 0.484 nan 8.150 nan 0.000 0.442 146 Q N -0.347 119.302 119.800 -0.253 0.000 2.084 146 Q HA -0.122 4.215 4.340 -0.005 0.000 0.202 146 Q C 1.959 177.465 176.000 -0.822 0.000 0.978 146 Q CA 1.824 57.353 55.803 -0.456 0.000 0.844 146 Q CB -0.158 28.328 28.738 -0.419 0.000 0.898 146 Q HN 0.434 nan 8.270 nan 0.000 0.426 147 V N 0.835 120.390 119.914 -0.598 0.000 2.358 147 V HA -0.259 3.857 4.120 -0.005 0.000 0.246 147 V C 2.146 178.177 176.094 -0.106 0.000 1.047 147 V CA 1.866 63.867 62.300 -0.499 0.000 1.035 147 V CB -0.507 31.151 31.823 -0.275 0.000 0.658 147 V HN 0.416 nan 8.190 nan 0.000 0.452 148 Q N -0.571 119.187 119.800 -0.070 0.000 2.170 148 Q HA -0.282 4.055 4.340 -0.005 0.000 0.203 148 Q C 2.338 178.359 176.000 0.035 0.000 0.976 148 Q CA 1.651 57.437 55.803 -0.028 0.000 0.858 148 Q CB -0.181 28.418 28.738 -0.231 0.000 0.907 148 Q HN 0.534 nan 8.270 nan 0.000 0.433 149 Q N 0.423 120.176 119.800 -0.077 0.000 2.119 149 Q HA -0.102 4.234 4.340 -0.005 0.000 0.201 149 Q C 1.460 177.541 176.000 0.134 0.000 0.972 149 Q CA 1.499 57.292 55.803 -0.016 0.000 0.847 149 Q CB -0.269 28.413 28.738 -0.094 0.000 0.903 149 Q HN 0.446 nan 8.270 nan 0.000 0.433 150 F N -1.285 118.677 119.950 0.020 0.000 2.095 150 F HA -0.292 4.231 4.527 -0.005 0.000 0.298 150 F C 1.717 177.514 175.800 -0.005 0.000 1.104 150 F CA 0.759 58.742 58.000 -0.029 0.000 1.232 150 F CB -0.304 38.631 39.000 -0.109 0.000 0.987 150 F HN 0.146 nan 8.300 nan 0.000 0.475 151 Y N 0.080 120.506 120.300 0.209 0.000 2.128 151 Y HA -0.250 4.297 4.550 -0.005 0.000 0.284 151 Y C 2.409 178.367 175.900 0.095 0.000 1.154 151 Y CA 1.338 59.514 58.100 0.127 0.000 1.149 151 Y CB -1.044 37.452 38.460 0.059 0.000 0.976 151 Y HN -0.199 nan 8.280 nan 0.000 0.505 152 V N 0.110 120.171 119.914 0.244 0.000 2.287 152 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 152 V C 1.860 178.034 176.094 0.133 0.000 1.053 152 V CA 2.173 64.563 62.300 0.151 0.000 1.027 152 V CB -0.596 31.291 31.823 0.107 0.000 0.646 152 V HN 0.378 nan 8.190 nan 0.000 0.447 153 D N 0.395 120.881 120.400 0.143 0.000 2.117 153 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 153 D C 2.217 178.584 176.300 0.111 0.000 0.987 153 D CA 1.641 55.713 54.000 0.121 0.000 0.829 153 D CB -0.346 40.537 40.800 0.137 0.000 0.961 153 D HN 0.451 nan 8.370 nan 0.000 0.460 154 A N 1.085 123.977 122.820 0.120 0.000 1.898 154 A HA -0.012 4.305 4.320 -0.005 0.000 0.216 154 A C 2.323 179.966 177.584 0.099 0.000 1.181 154 A CA 2.058 54.155 52.037 0.099 0.000 0.620 154 A CB -0.662 18.389 19.000 0.084 0.000 0.819 154 A HN 0.229 nan 8.150 nan 0.000 0.442 155 A N -0.074 122.818 122.820 0.120 0.000 1.902 155 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 155 A C 2.096 179.736 177.584 0.092 0.000 1.181 155 A CA 1.889 53.990 52.037 0.106 0.000 0.623 155 A CB -0.409 18.659 19.000 0.114 0.000 0.818 155 A HN 0.549 nan 8.150 nan 0.000 0.443 156 K N -0.695 119.756 120.400 0.086 0.000 2.097 156 K HA -0.057 4.260 4.320 -0.005 0.000 0.205 156 K C 2.281 178.932 176.600 0.084 0.000 1.050 156 K CA 1.234 57.566 56.287 0.073 0.000 0.938 156 K CB -0.146 32.390 32.500 0.061 0.000 0.718 156 K HN 0.369 nan 8.250 nan 0.000 0.442 157 R N 0.314 120.869 120.500 0.092 0.000 2.092 157 R HA -0.034 4.303 4.340 -0.005 0.000 0.231 157 R C 2.397 178.782 176.300 0.141 0.000 1.119 157 R CA 1.303 57.463 56.100 0.100 0.000 0.970 157 R CB -0.149 30.208 30.300 0.095 0.000 0.864 157 R HN 0.079 nan 8.270 nan 0.000 0.440 158 S N 0.587 116.375 115.700 0.146 0.000 2.359 158 S HA -0.182 4.285 4.470 -0.005 0.000 0.224 158 S C 1.841 176.639 174.600 0.331 0.000 1.035 158 S CA 1.240 59.584 58.200 0.240 0.000 1.018 158 S CB -0.221 63.022 63.200 0.073 0.000 0.876 158 S HN 0.342 nan 8.310 nan 0.000 0.448 159 R N 1.083 121.701 120.500 0.196 0.000 2.081 159 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 159 R C 1.325 177.700 176.300 0.125 0.000 1.131 159 R CA 1.793 57.987 56.100 0.156 0.000 0.960 159 R CB -0.320 30.039 30.300 0.098 0.000 0.856 159 R HN 0.252 nan 8.270 nan 0.000 0.436 160 D N 0.249 120.714 120.400 0.108 0.000 2.178 160 D HA -0.113 4.524 4.640 -0.005 0.000 0.201 160 D C 1.474 177.815 176.300 0.069 0.000 0.980 160 D CA 1.425 55.470 54.000 0.074 0.000 0.842 160 D CB -0.135 40.703 40.800 0.064 0.000 0.948 160 D HN 0.392 nan 8.370 nan 0.000 0.472 161 A N -0.351 122.538 122.820 0.115 0.000 2.206 161 A HA 0.368 4.685 4.320 -0.005 0.000 0.211 161 A C 1.737 179.264 177.584 -0.096 0.000 1.158 161 A CA 1.150 53.219 52.037 0.054 0.000 0.761 161 A CB -0.266 18.857 19.000 0.204 0.000 0.801 161 A HN 0.269 nan 8.150 nan 0.000 0.473 162 G N -2.080 106.719 108.800 -0.002 0.000 2.130 162 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.216 162 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.216 162 G C -0.113 174.770 174.900 -0.028 0.000 0.999 162 G CA -0.080 45.019 45.100 -0.002 0.000 0.686 162 G HN 0.278 nan 8.290 nan 0.000 0.515 163 F N 0.934 120.942 119.950 0.097 0.000 2.399 163 F HA 0.403 4.927 4.527 -0.005 0.000 0.342 163 F C 1.428 177.297 175.800 0.114 0.000 1.106 163 F CA -0.077 57.980 58.000 0.095 0.000 1.196 163 F CB 0.844 39.885 39.000 0.067 0.000 1.163 163 F HN 0.025 nan 8.300 nan 0.000 0.547 164 D N 1.998 122.588 120.400 0.317 0.000 2.338 164 D HA 0.162 4.799 4.640 -0.005 0.000 0.208 164 D C 0.334 176.740 176.300 0.177 0.000 0.997 164 D CA 0.986 55.113 54.000 0.212 0.000 0.880 164 D CB 0.911 41.830 40.800 0.198 0.000 0.980 164 D HN 0.234 nan 8.370 nan 0.000 0.509 165 I N 1.562 122.259 120.570 0.212 0.000 2.498 165 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 165 I C -0.795 175.396 176.117 0.123 0.000 1.032 165 I CA -0.808 60.571 61.300 0.132 0.000 1.073 165 I CB 2.925 41.014 38.000 0.148 0.000 1.251 165 I HN -0.385 nan 8.210 nan 0.000 0.426 166 V N 6.498 126.442 119.914 0.050 0.000 2.444 166 V HA 0.381 4.498 4.120 -0.005 0.000 0.294 166 V C -0.891 175.245 176.094 0.069 0.000 1.022 166 V CA -0.623 61.721 62.300 0.074 0.000 0.850 166 V CB 1.601 33.467 31.823 0.072 0.000 0.992 166 V HN 0.437 nan 8.190 nan 0.000 0.426 167 Y N 2.793 123.139 120.300 0.076 0.000 2.352 167 Y HA 0.564 5.111 4.550 -0.005 0.000 0.326 167 Y C 0.260 176.275 175.900 0.192 0.000 1.166 167 Y CA -0.540 57.639 58.100 0.131 0.000 1.182 167 Y CB 2.057 40.594 38.460 0.129 0.000 1.216 167 Y HN 0.342 nan 8.280 nan 0.000 0.474 168 V N 4.560 124.718 119.914 0.406 0.000 2.293 168 V HA 0.089 4.206 4.120 -0.005 0.000 0.275 168 V C -0.760 175.603 176.094 0.449 0.000 1.021 168 V CA -0.879 61.616 62.300 0.325 0.000 0.815 168 V CB 0.182 32.109 31.823 0.173 0.000 1.025 168 V HN 0.691 nan 8.190 nan 0.000 0.448 169 Y N 3.978 124.468 120.300 0.317 0.000 2.637 169 Y HA 0.418 4.965 4.550 -0.005 0.000 0.350 169 Y C 1.049 177.059 175.900 0.184 0.000 1.069 169 Y CA -0.353 57.931 58.100 0.307 0.000 1.397 169 Y CB 0.709 39.372 38.460 0.338 0.000 1.163 169 Y HN 0.647 nan 8.280 nan 0.000 0.527 170 G N 4.871 113.849 108.800 0.297 0.000 4.828 170 G HA2 0.560 4.517 3.960 -0.005 0.000 0.294 170 G HA3 0.560 4.517 3.960 -0.005 0.000 0.294 170 G C -0.614 174.448 174.900 0.269 0.000 1.288 170 G CA 0.121 45.144 45.100 -0.128 0.000 0.987 170 G HN 0.788 nan 8.290 nan 0.000 0.587 171 A N -0.576 122.323 122.820 0.132 0.000 2.486 171 A HA 0.754 5.070 4.320 -0.005 0.000 0.289 171 A C 0.333 177.792 177.584 -0.208 0.000 1.176 171 A CA -0.738 51.326 52.037 0.045 0.000 0.757 171 A CB 0.493 19.555 19.000 0.103 0.000 1.337 171 A HN 0.763 nan 8.150 nan 0.000 0.423 172 H N -0.105 118.891 119.070 -0.124 0.000 2.791 172 H HA -0.150 4.403 4.556 -0.005 0.000 0.302 172 H C 0.657 175.616 175.328 -0.615 0.000 1.198 172 H CA 0.734 56.547 56.048 -0.392 0.000 1.145 172 H CB -1.953 27.487 29.762 -0.536 0.000 1.385 172 H HN 1.028 nan 8.280 nan 0.000 0.409 173 S N -2.346 113.234 115.700 -0.201 0.000 3.581 173 S HA -0.262 4.204 4.470 -0.005 0.000 0.354 173 S C 0.244 174.785 174.600 -0.097 0.000 1.059 173 S CA 1.102 59.263 58.200 -0.066 0.000 1.060 173 S CB -1.050 62.243 63.200 0.155 0.000 0.908 173 S HN 0.506 nan 8.310 nan 0.000 0.475 174 Y N -0.315 119.986 120.300 0.002 0.000 2.340 174 Y HA 0.468 5.015 4.550 -0.005 0.000 0.327 174 Y C 1.531 177.379 175.900 -0.085 0.000 1.321 174 Y CA -1.194 56.914 58.100 0.013 0.000 1.433 174 Y CB -0.213 38.230 38.460 -0.028 0.000 1.373 174 Y HN 0.093 nan 8.280 nan 0.000 0.538 175 L N 2.142 123.471 121.223 0.177 0.000 2.064 175 L HA -0.268 4.068 4.340 -0.005 0.000 0.234 175 L C -0.992 175.891 176.870 0.022 0.000 1.103 175 L CA 2.559 57.449 54.840 0.084 0.000 0.824 175 L CB -1.695 40.486 42.059 0.204 0.000 0.919 175 L HN 0.561 nan 8.230 nan 0.000 0.447 176 P HA -0.187 nan 4.420 nan 0.000 0.216 176 P C 1.987 179.221 177.300 -0.110 0.000 1.150 176 P CA 1.151 64.102 63.100 -0.247 0.000 0.837 176 P CB -0.115 30.867 31.700 -1.196 0.000 0.786 177 L N -0.336 120.807 121.223 -0.133 0.000 2.156 177 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 177 L C 1.962 178.902 176.870 0.117 0.000 1.095 177 L CA 1.944 56.855 54.840 0.118 0.000 0.770 177 L CB -1.083 41.055 42.059 0.131 0.000 0.914 177 L HN 0.065 nan 8.230 nan 0.000 0.439 178 Q N -1.208 118.558 119.800 -0.056 0.000 2.124 178 Q HA -0.211 4.126 4.340 -0.005 0.000 0.202 178 Q C 2.054 178.011 176.000 -0.073 0.000 0.977 178 Q CA 1.652 57.317 55.803 -0.230 0.000 0.850 178 Q CB -0.119 28.287 28.738 -0.554 0.000 0.901 178 Q HN 0.396 nan 8.270 nan 0.000 0.429 179 F N -0.151 119.767 119.950 -0.054 0.000 2.259 179 F HA -0.145 4.379 4.527 -0.005 0.000 0.298 179 F C 1.941 177.816 175.800 0.126 0.000 1.088 179 F CA 0.596 58.608 58.000 0.021 0.000 1.358 179 F CB -0.008 39.002 39.000 0.017 0.000 1.040 179 F HN 0.089 nan 8.300 nan 0.000 0.505 180 L N -0.259 121.162 121.223 0.330 0.000 2.240 180 L HA -0.004 4.333 4.340 -0.005 0.000 0.211 180 L C 0.640 177.640 176.870 0.218 0.000 1.106 180 L CA 1.048 56.039 54.840 0.252 0.000 0.793 180 L CB -0.530 41.650 42.059 0.201 0.000 0.927 180 L HN -0.080 nan 8.230 nan 0.000 0.446 181 N N -0.482 118.360 118.700 0.237 0.000 2.426 181 N HA 0.194 4.931 4.740 -0.005 0.000 0.257 181 N C -1.992 173.636 175.510 0.197 0.000 1.002 181 N CA -2.273 50.921 53.050 0.240 0.000 0.942 181 N CB 1.628 40.321 38.487 0.344 0.000 1.112 181 N HN -0.103 nan 8.380 nan 0.000 0.499 182 P HA -0.131 nan 4.420 nan 0.000 0.219 182 P C 0.960 178.292 177.300 0.054 0.000 1.146 182 P CA 0.997 64.151 63.100 0.090 0.000 0.808 182 P CB -0.037 31.711 31.700 0.080 0.000 0.779 183 Y N -1.435 118.791 120.300 -0.123 0.000 2.256 183 Y HA -0.283 4.264 4.550 -0.005 0.000 0.288 183 Y C 1.519 177.143 175.900 -0.460 0.000 1.155 183 Y CA 1.636 59.542 58.100 -0.323 0.000 1.203 183 Y CB -0.242 37.938 38.460 -0.466 0.000 0.980 183 Y HN -0.029 nan 8.280 nan 0.000 0.530 184 Y N -1.651 118.530 120.300 -0.199 0.000 2.539 184 Y HA 0.123 4.669 4.550 -0.005 0.000 0.284 184 Y C 0.795 176.532 175.900 -0.272 0.000 1.134 184 Y CA 0.034 57.881 58.100 -0.421 0.000 1.251 184 Y CB -0.385 37.789 38.460 -0.476 0.000 1.260 184 Y HN -0.149 nan 8.280 nan 0.000 0.528 185 N N 1.975 120.675 118.700 0.001 0.000 2.399 185 N HA 0.011 4.748 4.740 -0.005 0.000 0.259 185 N C -0.070 175.435 175.510 -0.009 0.000 1.160 185 N CA 0.268 53.294 53.050 -0.041 0.000 0.946 185 N CB 0.419 38.907 38.487 0.001 0.000 1.156 185 N HN 0.119 nan 8.380 nan 0.000 0.489 186 K N 2.689 123.078 120.400 -0.019 0.000 2.399 186 K HA 0.174 4.491 4.320 -0.005 0.000 0.204 186 K C 0.322 176.935 176.600 0.021 0.000 1.023 186 K CA -0.215 56.072 56.287 -0.000 0.000 1.127 186 K CB 0.550 33.043 32.500 -0.011 0.000 0.856 186 K HN 0.430 nan 8.250 nan 0.000 0.514 187 R N 0.947 121.467 120.500 0.034 0.000 2.756 187 R HA 0.014 4.351 4.340 -0.005 0.000 0.264 187 R C 1.011 177.358 176.300 0.078 0.000 1.026 187 R CA 0.872 57.012 56.100 0.066 0.000 1.121 187 R CB 0.131 30.500 30.300 0.115 0.000 0.999 187 R HN 0.116 nan 8.270 nan 0.000 0.449 188 T N -3.581 111.020 114.554 0.079 0.000 3.091 188 T HA 0.036 4.382 4.350 -0.005 0.000 0.277 188 T C 0.141 174.888 174.700 0.080 0.000 0.996 188 T CA -0.494 61.648 62.100 0.069 0.000 0.897 188 T CB -0.070 68.828 68.868 0.050 0.000 1.109 188 T HN 0.650 nan 8.240 nan 0.000 0.534 189 D N 2.185 122.652 120.400 0.112 0.000 2.511 189 D HA 0.150 4.787 4.640 -0.005 0.000 0.283 189 D C 1.306 177.676 176.300 0.117 0.000 1.198 189 D CA -0.805 53.267 54.000 0.120 0.000 1.097 189 D CB 0.541 41.435 40.800 0.156 0.000 1.160 189 D HN 0.273 nan 8.370 nan 0.000 0.589 190 K N -1.337 119.118 120.400 0.090 0.000 2.555 190 K HA -0.081 4.236 4.320 -0.005 0.000 0.193 190 K C 0.392 176.918 176.600 -0.124 0.000 1.032 190 K CA 0.797 57.060 56.287 -0.040 0.000 1.004 190 K CB -0.454 31.964 32.500 -0.136 0.000 0.804 190 K HN 0.327 nan 8.250 nan 0.000 0.496 191 Y N 0.661 121.042 120.300 0.135 0.000 2.584 191 Y HA 0.342 4.889 4.550 -0.005 0.000 0.254 191 Y C 0.874 176.910 175.900 0.227 0.000 1.177 191 Y CA -0.424 57.801 58.100 0.207 0.000 1.216 191 Y CB 1.467 40.103 38.460 0.293 0.000 1.172 191 Y HN 0.223 nan 8.280 nan 0.000 0.529 192 G N -1.978 106.975 108.800 0.256 0.000 2.725 192 G HA2 0.525 4.482 3.960 -0.005 0.000 0.288 192 G HA3 0.525 4.482 3.960 -0.005 0.000 0.288 192 G C 0.239 175.215 174.900 0.127 0.000 1.399 192 G CA -0.193 45.022 45.100 0.191 0.000 0.859 192 G HN 0.341 nan 8.290 nan 0.000 0.479 193 G N -0.113 108.750 108.800 0.105 0.000 3.226 193 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.270 193 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.270 193 G C 1.099 176.047 174.900 0.080 0.000 1.592 193 G CA 0.913 46.061 45.100 0.080 0.000 1.055 193 G HN 2.325 nan 8.290 nan 0.000 0.582 194 S N 1.069 116.812 115.700 0.071 0.000 2.589 194 S HA 0.496 4.963 4.470 -0.005 0.000 0.265 194 S C 1.501 176.154 174.600 0.088 0.000 1.342 194 S CA 0.475 58.716 58.200 0.068 0.000 1.005 194 S CB 1.589 64.819 63.200 0.050 0.000 0.909 194 S HN 1.700 nan 8.310 nan 0.000 0.555 195 L N 1.398 122.674 121.223 0.089 0.000 2.042 195 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 195 L C 2.630 179.572 176.870 0.120 0.000 1.076 195 L CA 2.034 56.942 54.840 0.113 0.000 0.749 195 L CB -1.217 40.907 42.059 0.109 0.000 0.893 195 L HN 0.875 nan 8.230 nan 0.000 0.432 196 E N -0.762 119.489 120.200 0.085 0.000 2.118 196 E HA -0.236 4.111 4.350 -0.005 0.000 0.195 196 E C 1.742 178.381 176.600 0.065 0.000 0.992 196 E CA 1.447 57.888 56.400 0.068 0.000 0.804 196 E CB -0.830 28.888 29.700 0.030 0.000 0.741 196 E HN 0.555 nan 8.360 nan 0.000 0.458 197 N N 1.080 119.819 118.700 0.064 0.000 2.171 197 N HA -0.031 4.706 4.740 -0.005 0.000 0.184 197 N C 1.858 177.464 175.510 0.161 0.000 1.021 197 N CA 0.772 53.855 53.050 0.056 0.000 0.854 197 N CB -0.270 38.253 38.487 0.060 0.000 0.994 197 N HN 0.188 nan 8.380 nan 0.000 0.426 198 R N 0.311 120.926 120.500 0.192 0.000 2.148 198 R HA 0.111 4.448 4.340 -0.005 0.000 0.227 198 R C 1.692 178.173 176.300 0.302 0.000 1.103 198 R CA 1.077 57.336 56.100 0.265 0.000 0.983 198 R CB -0.090 30.336 30.300 0.210 0.000 0.874 198 R HN 0.155 nan 8.270 nan 0.000 0.451 199 A N 0.615 123.589 122.820 0.256 0.000 2.178 199 A HA -0.021 4.296 4.320 -0.005 0.000 0.211 199 A C 1.947 179.721 177.584 0.316 0.000 1.157 199 A CA 0.166 52.395 52.037 0.319 0.000 0.780 199 A CB -0.231 18.994 19.000 0.376 0.000 0.828 199 A HN 0.156 nan 8.150 nan 0.000 0.476 200 R N -1.072 119.559 120.500 0.219 0.000 2.096 200 R HA -0.211 4.126 4.340 -0.005 0.000 0.240 200 R C 1.840 178.267 176.300 0.211 0.000 1.139 200 R CA 2.100 58.277 56.100 0.128 0.000 0.952 200 R CB -0.463 29.772 30.300 -0.108 0.000 0.854 200 R HN 0.522 nan 8.270 nan 0.000 0.436 201 F N -0.050 119.991 119.950 0.152 0.000 2.134 201 F HA -0.260 4.264 4.527 -0.005 0.000 0.299 201 F C 2.089 177.883 175.800 -0.010 0.000 1.097 201 F CA 1.532 59.468 58.000 -0.107 0.000 1.264 201 F CB -0.293 38.182 39.000 -0.876 0.000 1.001 201 F HN 0.168 nan 8.300 nan 0.000 0.479 202 W N 1.104 122.448 121.300 0.074 0.000 2.379 202 W HA -0.139 4.518 4.660 -0.005 0.000 0.307 202 W C 2.113 178.617 176.519 -0.025 0.000 1.200 202 W CA 1.592 58.965 57.345 0.046 0.000 1.297 202 W CB -0.948 28.632 29.460 0.200 0.000 1.140 202 W HN 0.058 nan 8.180 nan 0.000 0.507 203 L N 0.302 121.697 121.223 0.287 0.000 2.012 203 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 203 L C 2.390 179.256 176.870 -0.007 0.000 1.073 203 L CA 1.796 56.689 54.840 0.089 0.000 0.748 203 L CB -0.982 41.105 42.059 0.045 0.000 0.891 203 L HN -0.050 nan 8.230 nan 0.000 0.431 204 E N -0.474 119.689 120.200 -0.061 0.000 2.077 204 E HA -0.176 4.170 4.350 -0.005 0.000 0.193 204 E C 2.129 178.609 176.600 -0.200 0.000 0.989 204 E CA 1.761 58.081 56.400 -0.133 0.000 0.800 204 E CB -0.169 29.441 29.700 -0.150 0.000 0.746 204 E HN 0.467 nan 8.360 nan 0.000 0.452 205 T N 1.733 116.087 114.554 -0.332 0.000 2.746 205 T HA -0.125 4.222 4.350 -0.005 0.000 0.267 205 T C 1.996 176.586 174.700 -0.184 0.000 1.039 205 T CA 0.770 62.637 62.100 -0.388 0.000 1.142 205 T CB -0.211 68.231 68.868 -0.711 0.000 0.866 205 T HN 0.071 nan 8.240 nan 0.000 0.444 206 L N 0.626 121.813 121.223 -0.061 0.000 2.012 206 L HA -0.140 4.196 4.340 -0.005 0.000 0.210 206 L C 2.847 179.699 176.870 -0.030 0.000 1.073 206 L CA 1.601 56.437 54.840 -0.006 0.000 0.748 206 L CB -0.470 41.608 42.059 0.031 0.000 0.891 206 L HN 0.357 nan 8.230 nan 0.000 0.431 207 E N 0.412 120.587 120.200 -0.042 0.000 2.058 207 E HA -0.263 4.084 4.350 -0.005 0.000 0.194 207 E C 2.148 178.749 176.600 0.001 0.000 0.997 207 E CA 1.444 57.825 56.400 -0.032 0.000 0.801 207 E CB 0.119 29.787 29.700 -0.053 0.000 0.746 207 E HN 0.395 nan 8.360 nan 0.000 0.450 208 K N -0.092 120.295 120.400 -0.022 0.000 2.097 208 K HA -0.088 4.228 4.320 -0.005 0.000 0.205 208 K C 2.153 178.792 176.600 0.065 0.000 1.050 208 K CA 1.154 57.456 56.287 0.026 0.000 0.938 208 K CB 0.080 32.568 32.500 -0.019 0.000 0.718 208 K HN 0.057 nan 8.250 nan 0.000 0.442 209 V N 1.835 121.765 119.914 0.027 0.000 2.358 209 V HA -0.226 3.890 4.120 -0.005 0.000 0.246 209 V C 2.341 178.459 176.094 0.040 0.000 1.047 209 V CA 1.577 63.903 62.300 0.044 0.000 1.035 209 V CB -0.343 31.503 31.823 0.039 0.000 0.658 209 V HN 0.298 nan 8.190 nan 0.000 0.452 210 K N -0.608 119.810 120.400 0.031 0.000 2.057 210 K HA -0.256 4.061 4.320 -0.005 0.000 0.207 210 K C 2.317 178.945 176.600 0.048 0.000 1.049 210 K CA 1.730 58.032 56.287 0.024 0.000 0.931 210 K CB -0.329 32.177 32.500 0.009 0.000 0.714 210 K HN 0.640 nan 8.250 nan 0.000 0.440 211 H N -0.420 118.641 119.070 -0.014 0.000 2.389 211 H HA -0.058 4.495 4.556 -0.005 0.000 0.299 211 H C 1.618 176.947 175.328 0.002 0.000 1.081 211 H CA 1.392 57.434 56.048 -0.010 0.000 1.345 211 H CB 0.230 29.983 29.762 -0.015 0.000 1.393 211 H HN 0.325 nan 8.280 nan 0.000 0.520 212 A N 0.645 123.412 122.820 -0.088 0.000 1.929 212 A HA -0.029 4.288 4.320 -0.005 0.000 0.216 212 A C 2.108 179.640 177.584 -0.086 0.000 1.176 212 A CA 1.817 53.783 52.037 -0.118 0.000 0.628 212 A CB -0.209 18.790 19.000 -0.001 0.000 0.816 212 A HN 0.413 nan 8.150 nan 0.000 0.444 213 V N -4.681 115.211 119.914 -0.037 0.000 3.372 213 V HA 0.430 4.547 4.120 -0.005 0.000 0.304 213 V C 1.507 177.597 176.094 -0.007 0.000 1.530 213 V CA 0.548 62.841 62.300 -0.012 0.000 1.080 213 V CB -0.405 31.433 31.823 0.026 0.000 0.929 213 V HN 0.314 nan 8.190 nan 0.000 0.455 214 G N 2.034 110.824 108.800 -0.016 0.000 2.479 214 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.220 214 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.220 214 G C 1.503 176.397 174.900 -0.010 0.000 1.115 214 G CA 1.575 46.669 45.100 -0.010 0.000 0.757 214 G HN 0.870 nan 8.290 nan 0.000 0.560 215 S N -0.173 115.517 115.700 -0.016 0.000 2.470 215 S HA 0.028 4.495 4.470 -0.005 0.000 0.225 215 S C 1.462 176.060 174.600 -0.003 0.000 1.006 215 S CA 1.036 59.229 58.200 -0.011 0.000 0.934 215 S CB 0.164 63.353 63.200 -0.019 0.000 0.778 215 S HN 0.294 nan 8.310 nan 0.000 0.517 216 D N 0.236 120.637 120.400 0.002 0.000 2.380 216 D HA 0.263 4.900 4.640 -0.005 0.000 0.212 216 D C 0.111 176.429 176.300 0.030 0.000 1.021 216 D CA 0.290 54.298 54.000 0.014 0.000 0.884 216 D CB 0.551 41.361 40.800 0.018 0.000 1.001 216 D HN 0.362 nan 8.370 nan 0.000 0.506 217 C N 1.012 120.331 119.300 0.031 0.000 2.707 217 C HA 0.795 5.252 4.460 -0.005 0.000 0.313 217 C C 0.317 175.321 174.990 0.023 0.000 1.209 217 C CA -1.298 57.748 59.018 0.046 0.000 1.635 217 C CB 1.521 29.302 27.740 0.068 0.000 2.206 217 C HN 0.242 nan 8.230 nan 0.000 0.485 218 A N 2.510 125.344 122.820 0.023 0.000 2.363 218 A HA 0.647 4.964 4.320 -0.005 0.000 0.270 218 A C -0.327 177.230 177.584 -0.045 0.000 1.121 218 A CA -0.052 51.978 52.037 -0.012 0.000 0.800 218 A CB 0.024 19.022 19.000 -0.002 0.000 1.052 218 A HN 0.717 nan 8.150 nan 0.000 0.493 219 I N 2.319 122.843 120.570 -0.077 0.000 2.307 219 I HA 0.457 4.624 4.170 -0.005 0.000 0.289 219 I C 0.667 176.669 176.117 -0.192 0.000 1.021 219 I CA -0.054 61.185 61.300 -0.101 0.000 1.224 219 I CB 0.277 38.233 38.000 -0.074 0.000 1.376 219 I HN 0.688 nan 8.210 nan 0.000 0.470 220 A N 4.758 127.409 122.820 -0.281 0.000 2.330 220 A HA 0.839 5.156 4.320 -0.005 0.000 0.329 220 A C -0.134 177.314 177.584 -0.227 0.000 1.135 220 A CA -0.534 51.247 52.037 -0.427 0.000 0.817 220 A CB 1.694 20.157 19.000 -0.894 0.000 1.269 220 A HN 0.584 nan 8.150 nan 0.000 0.469 221 T N 0.027 114.525 114.554 -0.094 0.000 2.921 221 T HA 0.537 4.884 4.350 -0.005 0.000 0.297 221 T C -0.756 174.274 174.700 0.550 0.000 1.013 221 T CA -0.508 61.759 62.100 0.278 0.000 0.990 221 T CB 0.716 69.663 68.868 0.131 0.000 1.023 221 T HN 0.729 nan 8.240 nan 0.000 0.447 222 R N 3.590 124.564 120.500 0.789 0.000 2.294 222 R HA 0.656 4.993 4.340 -0.005 0.000 0.319 222 R C -1.583 175.244 176.300 0.880 0.000 0.984 222 R CA -0.598 55.943 56.100 0.735 0.000 0.861 222 R CB 0.599 31.220 30.300 0.536 0.000 1.104 222 R HN 0.477 nan 8.270 nan 0.000 0.451 223 F N 2.891 123.203 119.950 0.603 0.000 2.539 223 F HA 0.489 5.013 4.527 -0.005 0.000 0.318 223 F C -0.318 175.683 175.800 0.333 0.000 1.135 223 F CA -1.562 56.804 58.000 0.611 0.000 0.915 223 F CB 2.064 41.484 39.000 0.700 0.000 1.176 223 F HN 0.602 nan 8.300 nan 0.000 0.440 224 G N 4.892 113.748 108.800 0.093 0.000 2.741 224 G HA2 0.290 4.247 3.960 -0.005 0.000 0.301 224 G HA3 0.290 4.247 3.960 -0.005 0.000 0.301 224 G C 0.724 175.176 174.900 -0.747 0.000 0.834 224 G CA -0.044 44.900 45.100 -0.260 0.000 1.683 224 G HN 0.762 nan 8.290 nan 0.000 0.506 225 V N 1.609 120.938 119.914 -0.974 0.000 2.688 225 V HA -0.039 4.078 4.120 -0.005 0.000 0.256 225 V C 0.588 176.451 176.094 -0.386 0.000 1.084 225 V CA 2.003 63.722 62.300 -0.968 0.000 1.103 225 V CB -0.015 31.519 31.823 -0.481 0.000 0.688 225 V HN 0.628 nan 8.190 nan 0.000 0.480 226 D N -2.346 117.881 120.400 -0.288 0.000 2.977 226 D HA 0.193 4.830 4.640 -0.005 0.000 0.220 226 D C 0.429 176.602 176.300 -0.212 0.000 1.267 226 D CA 0.044 53.955 54.000 -0.149 0.000 0.884 226 D CB 2.232 43.007 40.800 -0.042 0.000 1.667 226 D HN 0.094 nan 8.370 nan 0.000 0.536 227 T N 0.460 114.953 114.554 -0.102 0.000 3.148 227 T HA 0.038 4.384 4.350 -0.005 0.000 0.253 227 T C 1.350 175.925 174.700 -0.208 0.000 1.134 227 T CA 0.605 62.662 62.100 -0.071 0.000 1.051 227 T CB -0.354 68.569 68.868 0.092 0.000 0.959 227 T HN 0.852 nan 8.240 nan 0.000 0.525 228 V N -1.699 118.065 119.914 -0.250 0.000 5.325 228 V HA -0.284 3.832 4.120 -0.005 0.000 0.291 228 V C 0.152 175.986 176.094 -0.433 0.000 0.541 228 V CA 1.107 63.212 62.300 -0.326 0.000 0.687 228 V CB -3.104 28.427 31.823 -0.488 0.000 0.491 228 V HN 0.586 nan 8.190 nan 0.000 1.145 229 Y N 0.843 121.092 120.300 -0.086 0.000 2.471 229 Y HA 0.593 5.140 4.550 -0.005 0.000 0.249 229 Y C 1.764 177.634 175.900 -0.050 0.000 1.116 229 Y CA 0.831 58.877 58.100 -0.090 0.000 1.240 229 Y CB 1.188 39.550 38.460 -0.164 0.000 1.251 229 Y HN 1.273 nan 8.280 nan 0.000 0.527 230 G N 0.738 109.592 108.800 0.090 0.000 2.568 230 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.222 230 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.222 230 G C -2.703 172.238 174.900 0.067 0.000 1.321 230 G CA -1.140 44.005 45.100 0.075 0.000 0.893 230 G HN -0.029 nan 8.290 nan 0.000 0.569 231 P HA 0.402 nan 4.420 nan 0.000 0.266 231 P C 0.985 178.307 177.300 0.035 0.000 1.195 231 P CA 2.054 65.181 63.100 0.044 0.000 0.768 231 P CB 0.785 32.508 31.700 0.038 0.000 0.838 232 G N 1.114 109.934 108.800 0.032 0.000 2.481 232 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.200 232 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.200 232 G C 0.137 175.042 174.900 0.008 0.000 1.012 232 G CA -0.275 44.835 45.100 0.018 0.000 0.676 232 G HN 0.546 nan 8.290 nan 0.000 0.488 233 Q N -0.569 119.234 119.800 0.005 0.000 3.353 233 Q HA 0.620 4.957 4.340 -0.005 0.000 0.302 233 Q C -0.368 175.670 176.000 0.063 0.000 0.991 233 Q CA -1.115 54.692 55.803 0.007 0.000 0.827 233 Q CB 1.032 29.723 28.738 -0.079 0.000 1.694 233 Q HN 0.170 nan 8.270 nan 0.000 0.458 234 I N 1.904 122.524 120.570 0.082 0.000 2.471 234 I HA 0.137 4.303 4.170 -0.005 0.000 0.286 234 I C -0.080 176.081 176.117 0.073 0.000 1.079 234 I CA 0.659 62.020 61.300 0.101 0.000 1.398 234 I CB 0.033 38.113 38.000 0.133 0.000 1.403 234 I HN 0.498 nan 8.210 nan 0.000 0.530 235 E N 3.982 124.234 120.200 0.087 0.000 2.176 235 E HA 0.477 4.824 4.350 -0.005 0.000 0.267 235 E C 0.582 177.236 176.600 0.091 0.000 0.893 235 E CA -0.592 55.861 56.400 0.087 0.000 0.761 235 E CB 2.128 31.875 29.700 0.078 0.000 1.133 235 E HN 0.669 nan 8.360 nan 0.000 0.409 236 A N 3.575 126.457 122.820 0.104 0.000 1.896 236 A HA -0.281 4.036 4.320 -0.005 0.000 0.220 236 A C 1.543 179.160 177.584 0.055 0.000 1.206 236 A CA 1.778 53.866 52.037 0.085 0.000 0.647 236 A CB -0.337 18.742 19.000 0.132 0.000 0.828 236 A HN 0.718 nan 8.150 nan 0.000 0.455 237 E N -0.980 119.241 120.200 0.035 0.000 2.502 237 E HA 0.125 4.472 4.350 -0.005 0.000 0.194 237 E C 1.054 177.673 176.600 0.032 0.000 1.062 237 E CA 0.294 56.704 56.400 0.016 0.000 0.867 237 E CB 0.101 29.794 29.700 -0.011 0.000 0.888 237 E HN 0.503 nan 8.360 nan 0.000 0.510 238 V N 0.708 120.655 119.914 0.055 0.000 3.903 238 V HA -0.062 4.055 4.120 -0.005 0.000 0.195 238 V C 1.317 177.463 176.094 0.088 0.000 1.139 238 V CA 0.398 62.734 62.300 0.062 0.000 1.431 238 V CB -0.176 31.684 31.823 0.062 0.000 1.678 238 V HN 0.004 nan 8.190 nan 0.000 0.469 239 D N 0.975 121.444 120.400 0.115 0.000 2.178 239 D HA -0.042 4.595 4.640 -0.005 0.000 0.202 239 D C 1.970 178.407 176.300 0.229 0.000 0.974 239 D CA 1.458 55.554 54.000 0.159 0.000 0.841 239 D CB -0.573 40.328 40.800 0.168 0.000 0.953 239 D HN 0.474 nan 8.370 nan 0.000 0.478 240 G N 1.149 110.083 108.800 0.224 0.000 2.628 240 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.217 240 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.217 240 G C 1.508 176.562 174.900 0.256 0.000 1.240 240 G CA 0.774 46.052 45.100 0.297 0.000 0.792 240 G HN 0.290 nan 8.290 nan 0.000 0.593 241 Q N -0.018 119.844 119.800 0.104 0.000 2.170 241 Q HA -0.054 4.283 4.340 -0.005 0.000 0.203 241 Q C 2.662 178.663 176.000 0.001 0.000 0.976 241 Q CA 1.145 56.956 55.803 0.015 0.000 0.858 241 Q CB -0.109 28.621 28.738 -0.013 0.000 0.907 241 Q HN 0.462 nan 8.270 nan 0.000 0.433 242 K N -0.052 120.381 120.400 0.054 0.000 2.097 242 K HA -0.130 4.187 4.320 -0.005 0.000 0.205 242 K C 1.836 178.454 176.600 0.031 0.000 1.050 242 K CA 0.945 57.254 56.287 0.037 0.000 0.938 242 K CB -0.158 32.379 32.500 0.061 0.000 0.718 242 K HN 0.133 nan 8.250 nan 0.000 0.442 243 F N 1.644 121.558 119.950 -0.061 0.000 2.186 243 F HA -0.159 4.364 4.527 -0.005 0.000 0.299 243 F C 1.847 177.527 175.800 -0.199 0.000 1.090 243 F CA 0.819 58.725 58.000 -0.157 0.000 1.307 243 F CB -0.163 38.673 39.000 -0.273 0.000 1.019 243 F HN -0.303 nan 8.300 nan 0.000 0.489 244 V N 0.779 120.486 119.914 -0.346 0.000 2.295 244 V HA -0.297 3.820 4.120 -0.005 0.000 0.246 244 V C 2.275 178.187 176.094 -0.302 0.000 1.049 244 V CA 2.353 64.290 62.300 -0.604 0.000 1.024 244 V CB -0.708 30.673 31.823 -0.737 0.000 0.648 244 V HN 0.352 nan 8.190 nan 0.000 0.447 245 E N -0.471 119.602 120.200 -0.212 0.000 2.077 245 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 245 E C 2.248 178.766 176.600 -0.137 0.000 0.989 245 E CA 1.473 57.796 56.400 -0.127 0.000 0.800 245 E CB -0.220 29.428 29.700 -0.086 0.000 0.746 245 E HN 0.538 nan 8.360 nan 0.000 0.452 246 M N 0.061 119.537 119.600 -0.206 0.000 2.132 246 M HA -0.114 4.363 4.480 -0.005 0.000 0.263 246 M C 2.272 178.403 176.300 -0.282 0.000 1.065 246 M CA 1.414 56.582 55.300 -0.219 0.000 1.122 246 M CB -0.040 32.431 32.600 -0.215 0.000 1.365 246 M HN 0.094 nan 8.290 nan 0.000 0.411 247 A N -1.071 121.480 122.820 -0.449 0.000 2.195 247 A HA -0.046 4.271 4.320 -0.005 0.000 0.210 247 A C 1.430 178.934 177.584 -0.134 0.000 1.165 247 A CA 0.645 52.444 52.037 -0.396 0.000 0.806 247 A CB -0.385 18.133 19.000 -0.803 0.000 0.847 247 A HN 0.335 nan 8.150 nan 0.000 0.482 248 D N 1.176 121.609 120.400 0.054 0.000 2.157 248 D HA -0.220 4.417 4.640 -0.005 0.000 0.191 248 D C 2.310 178.621 176.300 0.018 0.000 1.004 248 D CA 2.351 56.451 54.000 0.167 0.000 0.854 248 D CB -0.007 40.875 40.800 0.136 0.000 0.936 248 D HN 0.505 nan 8.370 nan 0.000 0.446 249 S N -0.924 114.757 115.700 -0.031 0.000 2.442 249 S HA -0.093 4.374 4.470 -0.005 0.000 0.236 249 S C 2.142 176.697 174.600 -0.074 0.000 1.007 249 S CA 0.549 58.722 58.200 -0.045 0.000 0.965 249 S CB -0.410 62.764 63.200 -0.044 0.000 0.773 249 S HN 0.340 nan 8.310 nan 0.000 0.504 250 L N 1.427 122.581 121.223 -0.114 0.000 2.307 250 L HA 0.238 4.574 4.340 -0.005 0.000 0.211 250 L C 0.893 177.659 176.870 -0.175 0.000 1.099 250 L CA 0.042 54.804 54.840 -0.130 0.000 0.816 250 L CB -0.075 41.901 42.059 -0.138 0.000 0.952 250 L HN 0.352 nan 8.230 nan 0.000 0.455 251 V N -4.316 115.437 119.914 -0.268 0.000 2.617 251 V HA 0.317 4.434 4.120 -0.005 0.000 0.298 251 V C 0.251 176.187 176.094 -0.263 0.000 1.048 251 V CA -0.626 61.453 62.300 -0.367 0.000 0.964 251 V CB 1.704 33.052 31.823 -0.792 0.000 1.004 251 V HN 0.003 nan 8.190 nan 0.000 0.466 252 D N 2.160 122.423 120.400 -0.229 0.000 2.366 252 D HA 0.229 4.866 4.640 -0.005 0.000 0.205 252 D C 0.311 176.528 176.300 -0.139 0.000 1.022 252 D CA 1.010 54.925 54.000 -0.143 0.000 0.868 252 D CB 0.881 41.619 40.800 -0.103 0.000 0.953 252 D HN 0.699 nan 8.370 nan 0.000 0.514 253 M N -0.288 119.177 119.600 -0.226 0.000 2.426 253 M HA 0.255 4.731 4.480 -0.005 0.000 0.289 253 M C -2.221 173.962 176.300 -0.197 0.000 1.168 253 M CA -0.571 54.640 55.300 -0.149 0.000 0.933 253 M CB 1.843 34.358 32.600 -0.142 0.000 1.750 253 M HN -0.240 nan 8.290 nan 0.000 0.494 254 W N 3.297 124.603 121.300 0.010 0.000 2.391 254 W HA 0.449 5.106 4.660 -0.005 0.000 0.311 254 W C -0.469 176.120 176.519 0.116 0.000 1.087 254 W CA 0.110 57.510 57.345 0.092 0.000 1.209 254 W CB 1.016 30.535 29.460 0.099 0.000 1.273 254 W HN 0.440 nan 8.180 nan 0.000 0.482 255 D N 4.205 124.876 120.400 0.452 0.000 2.453 255 D HA 0.252 4.889 4.640 -0.005 0.000 0.238 255 D C -0.921 175.630 176.300 0.419 0.000 1.088 255 D CA -0.329 53.904 54.000 0.390 0.000 0.854 255 D CB 0.755 41.866 40.800 0.518 0.000 1.076 255 D HN 0.069 nan 8.370 nan 0.000 0.533 256 I N 3.051 123.804 120.570 0.305 0.000 2.392 256 I HA 0.352 4.519 4.170 -0.005 0.000 0.295 256 I C 1.030 177.208 176.117 0.102 0.000 0.985 256 I CA -0.429 61.000 61.300 0.215 0.000 1.221 256 I CB 1.117 39.204 38.000 0.145 0.000 1.366 256 I HN 0.400 nan 8.210 nan 0.000 0.467 257 T N 4.131 118.691 114.554 0.011 0.000 2.838 257 T HA 0.874 5.221 4.350 -0.005 0.000 0.292 257 T C -0.416 174.162 174.700 -0.203 0.000 1.113 257 T CA -0.778 61.273 62.100 -0.080 0.000 1.008 257 T CB 2.406 71.207 68.868 -0.112 0.000 1.259 257 T HN 0.513 nan 8.240 nan 0.000 0.520 258 I N -2.403 118.009 120.570 -0.265 0.000 2.934 258 I HA 0.863 5.030 4.170 -0.005 0.000 0.306 258 I C 0.336 176.265 176.117 -0.312 0.000 1.110 258 I CA -0.826 60.237 61.300 -0.394 0.000 1.019 258 I CB 1.589 39.170 38.000 -0.698 0.000 1.227 258 I HN 1.370 nan 8.210 nan 0.000 0.434 259 G N 2.817 111.430 108.800 -0.310 0.000 2.710 259 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.668 259 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.668 259 G C -1.157 173.701 174.900 -0.069 0.000 1.320 259 G CA 0.079 45.057 45.100 -0.202 0.000 0.860 259 G HN 1.241 nan 8.290 nan 0.000 0.538 260 D N -1.558 118.862 120.400 0.034 0.000 2.577 260 D HA 0.662 5.299 4.640 -0.005 0.000 0.248 260 D C 1.521 177.853 176.300 0.053 0.000 1.181 260 D CA 0.019 54.061 54.000 0.069 0.000 1.083 260 D CB 0.374 41.276 40.800 0.171 0.000 1.198 260 D HN 0.764 nan 8.370 nan 0.000 0.626 261 I N -0.111 120.396 120.570 -0.104 0.000 2.810 261 I HA 0.247 4.414 4.170 -0.005 0.000 0.262 261 I C 2.117 178.093 176.117 -0.236 0.000 1.131 261 I CA 1.001 62.093 61.300 -0.346 0.000 1.453 261 I CB -0.735 36.791 38.000 -0.790 0.000 1.161 261 I HN 0.471 nan 8.210 nan 0.000 0.444 262 A N -0.214 122.542 122.820 -0.107 0.000 1.940 262 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 262 A C 1.550 179.230 177.584 0.159 0.000 1.176 262 A CA 1.629 53.715 52.037 0.081 0.000 0.631 262 A CB -0.527 18.579 19.000 0.177 0.000 0.814 262 A HN 0.582 nan 8.150 nan 0.000 0.446 263 E N 0.017 120.312 120.200 0.158 0.000 3.896 263 E HA 0.061 4.408 4.350 -0.005 0.000 0.217 263 E C 0.182 176.845 176.600 0.105 0.000 1.150 263 E CA -0.505 55.960 56.400 0.107 0.000 1.338 263 E CB 0.018 29.756 29.700 0.063 0.000 1.242 263 E HN 0.901 nan 8.360 nan 0.000 0.435 264 W N 0.217 121.492 121.300 -0.042 0.000 3.204 264 W HA 0.180 4.837 4.660 -0.005 0.000 0.249 264 W C 0.686 177.204 176.519 -0.002 0.000 1.322 264 W CA 0.307 57.643 57.345 -0.016 0.000 1.593 264 W CB -0.772 28.666 29.460 -0.037 0.000 1.122 264 W HN 0.146 nan 8.180 nan 0.000 0.710 265 G N 1.388 110.008 108.800 -0.300 0.000 2.598 265 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.215 265 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.215 265 G C 1.458 176.301 174.900 -0.094 0.000 1.131 265 G CA 0.419 45.354 45.100 -0.275 0.000 0.785 265 G HN 0.141 nan 8.290 nan 0.000 0.539 266 E N 0.717 120.864 120.200 -0.087 0.000 2.208 266 E HA -0.062 4.285 4.350 -0.005 0.000 0.193 266 E C 1.837 178.341 176.600 -0.159 0.000 0.988 266 E CA 0.980 57.274 56.400 -0.176 0.000 0.828 266 E CB 0.075 29.630 29.700 -0.242 0.000 0.763 266 E HN 0.520 nan 8.360 nan 0.000 0.478 267 D N 0.701 121.094 120.400 -0.012 0.000 2.255 267 D HA -0.011 4.626 4.640 -0.005 0.000 0.224 267 D C 0.598 176.970 176.300 0.120 0.000 0.997 267 D CA 1.090 55.139 54.000 0.080 0.000 0.906 267 D CB -0.151 40.822 40.800 0.290 0.000 1.047 267 D HN -0.026 nan 8.370 nan 0.000 0.458 268 A N 0.655 123.518 122.820 0.072 0.000 3.063 268 A HA 0.533 4.850 4.320 -0.005 0.000 0.263 268 A C 0.863 178.408 177.584 -0.064 0.000 1.736 268 A CA 0.113 52.137 52.037 -0.022 0.000 1.408 268 A CB -1.238 17.625 19.000 -0.229 0.000 1.108 268 A HN 0.319 nan 8.150 nan 0.000 0.621 269 G N 2.123 110.912 108.800 -0.019 0.000 2.192 269 G HA2 0.371 4.328 3.960 -0.005 0.000 0.258 269 G HA3 0.371 4.328 3.960 -0.005 0.000 0.258 269 G C -2.673 172.242 174.900 0.025 0.000 1.185 269 G CA -0.502 44.558 45.100 -0.067 0.000 0.976 269 G HN 0.401 nan 8.290 nan 0.000 0.446 270 P HA 0.119 nan 4.420 nan 0.000 0.275 270 P C 1.149 178.480 177.300 0.052 0.000 1.227 270 P CA -0.336 62.822 63.100 0.096 0.000 0.781 270 P CB 1.374 33.165 31.700 0.152 0.000 0.906 271 S N 3.392 119.122 115.700 0.050 0.000 2.442 271 S HA -0.234 4.232 4.470 -0.005 0.000 0.236 271 S C 1.834 176.357 174.600 -0.130 0.000 1.007 271 S CA 0.754 58.959 58.200 0.008 0.000 0.965 271 S CB -0.777 62.466 63.200 0.072 0.000 0.773 271 S HN 0.447 nan 8.310 nan 0.000 0.504 272 R N 0.285 120.648 120.500 -0.228 0.000 2.127 272 R HA -0.081 4.256 4.340 -0.005 0.000 0.238 272 R C 1.138 176.968 176.300 -0.783 0.000 1.134 272 R CA 1.829 57.584 56.100 -0.575 0.000 0.975 272 R CB -0.237 29.597 30.300 -0.776 0.000 0.865 272 R HN 0.588 nan 8.270 nan 0.000 0.447 273 F N -2.486 117.280 119.950 -0.306 0.000 2.667 273 F HA 0.271 4.795 4.527 -0.005 0.000 0.288 273 F C -0.109 175.236 175.800 -0.759 0.000 1.086 273 F CA -0.712 56.937 58.000 -0.585 0.000 1.297 273 F CB 0.509 39.002 39.000 -0.846 0.000 1.059 273 F HN -0.179 nan 8.300 nan 0.000 0.624 274 Y N 1.040 121.341 120.300 0.002 0.000 2.409 274 Y HA 0.476 5.023 4.550 -0.005 0.000 0.343 274 Y C -0.115 175.734 175.900 -0.085 0.000 0.973 274 Y CA -1.709 56.323 58.100 -0.113 0.000 1.064 274 Y CB 1.017 39.179 38.460 -0.497 0.000 1.207 274 Y HN -0.150 nan 8.280 nan 0.000 0.452 275 Q N 0.942 120.852 119.800 0.183 0.000 2.199 275 Q HA 0.245 4.582 4.340 -0.005 0.000 0.232 275 Q C -0.493 175.631 176.000 0.207 0.000 0.969 275 Q CA -1.161 54.739 55.803 0.162 0.000 0.925 275 Q CB 1.181 30.013 28.738 0.156 0.000 1.198 275 Q HN 0.629 nan 8.270 nan 0.000 0.494 276 Q N -0.206 119.696 119.800 0.170 0.000 2.304 276 Q HA 0.072 4.409 4.340 -0.005 0.000 0.301 276 Q C 0.403 176.483 176.000 0.134 0.000 1.063 276 Q CA 1.189 57.063 55.803 0.118 0.000 0.947 276 Q CB -0.034 28.797 28.738 0.155 0.000 1.201 276 Q HN 0.883 nan 8.270 nan 0.000 0.389 277 G N 3.031 111.797 108.800 -0.056 0.000 2.148 277 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.254 277 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.254 277 G C 0.183 175.147 174.900 0.107 0.000 0.981 277 G CA 0.834 46.000 45.100 0.111 0.000 0.670 277 G HN 1.118 nan 8.290 nan 0.000 0.528 278 H N -1.096 118.004 119.070 0.049 0.000 2.489 278 H HA 0.034 4.587 4.556 -0.005 0.000 0.295 278 H C 2.340 177.744 175.328 0.126 0.000 1.082 278 H CA 2.077 58.182 56.048 0.096 0.000 1.295 278 H CB -0.322 29.481 29.762 0.067 0.000 1.380 278 H HN 0.515 nan 8.280 nan 0.000 0.548 279 T N -1.923 112.353 114.554 -0.462 0.000 3.100 279 T HA 0.135 4.482 4.350 -0.005 0.000 0.253 279 T C 1.850 176.623 174.700 0.122 0.000 1.118 279 T CA 0.307 62.298 62.100 -0.180 0.000 1.058 279 T CB -0.345 68.303 68.868 -0.367 0.000 0.953 279 T HN 0.382 nan 8.240 nan 0.000 0.515 280 I N 2.195 122.802 120.570 0.061 0.000 2.113 280 I HA -0.166 4.001 4.170 -0.005 0.000 0.242 280 I C -0.579 175.450 176.117 -0.148 0.000 1.057 280 I CA 1.642 62.927 61.300 -0.024 0.000 1.314 280 I CB -1.357 36.617 38.000 -0.044 0.000 1.022 280 I HN 0.223 nan 8.210 nan 0.000 0.408 281 P HA -0.198 nan 4.420 nan 0.000 0.217 281 P C 1.317 178.346 177.300 -0.451 0.000 1.148 281 P CA 1.653 64.483 63.100 -0.451 0.000 0.834 281 P CB -0.120 31.118 31.700 -0.771 0.000 0.783 282 W N -1.609 119.599 121.300 -0.154 0.000 2.580 282 W HA 0.036 4.693 4.660 -0.005 0.000 0.287 282 W C 2.019 178.454 176.519 -0.139 0.000 1.175 282 W CA 0.313 57.572 57.345 -0.143 0.000 1.409 282 W CB -0.989 28.381 29.460 -0.150 0.000 1.101 282 W HN -0.270 nan 8.180 nan 0.000 0.558 283 V N 2.156 122.144 119.914 0.123 0.000 2.332 283 V HA -0.355 3.761 4.120 -0.005 0.000 0.248 283 V C 2.430 178.518 176.094 -0.009 0.000 1.055 283 V CA 2.635 64.965 62.300 0.050 0.000 1.038 283 V CB -1.070 30.796 31.823 0.071 0.000 0.651 283 V HN 0.214 nan 8.190 nan 0.000 0.450 284 K N 0.671 121.014 120.400 -0.094 0.000 2.152 284 K HA -0.168 4.149 4.320 -0.005 0.000 0.206 284 K C 2.019 178.575 176.600 -0.073 0.000 1.048 284 K CA 1.823 58.039 56.287 -0.118 0.000 0.933 284 K CB -0.616 31.655 32.500 -0.382 0.000 0.721 284 K HN 0.396 nan 8.250 nan 0.000 0.447 285 L N 1.377 122.546 121.223 -0.090 0.000 2.187 285 L HA -0.158 4.179 4.340 -0.005 0.000 0.213 285 L C 2.392 179.219 176.870 -0.073 0.000 1.100 285 L CA 0.631 55.424 54.840 -0.077 0.000 0.765 285 L CB -0.356 41.657 42.059 -0.077 0.000 0.904 285 L HN 0.061 nan 8.230 nan 0.000 0.437 286 V N -0.804 119.063 119.914 -0.077 0.000 2.379 286 V HA -0.192 3.925 4.120 -0.005 0.000 0.245 286 V C 2.538 178.554 176.094 -0.129 0.000 1.044 286 V CA 1.334 63.549 62.300 -0.141 0.000 1.036 286 V CB -0.439 31.291 31.823 -0.155 0.000 0.664 286 V HN 0.336 nan 8.190 nan 0.000 0.453 287 K N 0.098 120.465 120.400 -0.054 0.000 2.103 287 K HA -0.231 4.086 4.320 -0.005 0.000 0.207 287 K C 2.161 178.747 176.600 -0.024 0.000 1.048 287 K CA 1.453 57.729 56.287 -0.018 0.000 0.930 287 K CB -0.392 32.130 32.500 0.036 0.000 0.716 287 K HN 0.554 nan 8.250 nan 0.000 0.444 288 Q N 0.727 120.510 119.800 -0.029 0.000 2.248 288 Q HA -0.141 4.196 4.340 -0.005 0.000 0.208 288 Q C 1.505 177.480 176.000 -0.041 0.000 0.984 288 Q CA 1.652 57.439 55.803 -0.027 0.000 0.875 288 Q CB 0.276 28.994 28.738 -0.033 0.000 0.910 288 Q HN 0.227 nan 8.270 nan 0.000 0.433 289 V N -3.999 115.873 119.914 -0.070 0.000 3.432 289 V HA 0.356 4.473 4.120 -0.005 0.000 0.298 289 V C 0.305 176.347 176.094 -0.087 0.000 1.464 289 V CA -0.102 62.152 62.300 -0.076 0.000 1.046 289 V CB 0.979 32.748 31.823 -0.089 0.000 0.887 289 V HN 0.084 nan 8.190 nan 0.000 0.441 290 S N 0.922 116.567 115.700 -0.093 0.000 2.608 290 S HA 0.556 5.023 4.470 -0.005 0.000 0.291 290 S C 0.540 175.147 174.600 0.013 0.000 1.146 290 S CA -0.657 57.510 58.200 -0.055 0.000 1.043 290 S CB 1.442 64.573 63.200 -0.116 0.000 1.037 290 S HN 0.401 nan 8.310 nan 0.000 0.520 291 K N 2.026 122.458 120.400 0.054 0.000 2.387 291 K HA 0.302 4.619 4.320 -0.005 0.000 0.203 291 K C -0.360 176.282 176.600 0.070 0.000 1.030 291 K CA -0.098 56.216 56.287 0.046 0.000 1.099 291 K CB 0.320 32.838 32.500 0.031 0.000 0.863 291 K HN 0.341 nan 8.250 nan 0.000 0.529 292 K N 1.075 121.553 120.400 0.130 0.000 2.295 292 K HA 0.456 4.773 4.320 -0.005 0.000 0.239 292 K C -2.768 173.919 176.600 0.145 0.000 0.991 292 K CA -2.569 53.800 56.287 0.137 0.000 0.845 292 K CB 0.870 33.478 32.500 0.180 0.000 1.197 292 K HN -0.275 nan 8.250 nan 0.000 0.441 293 P HA 0.049 nan 4.420 nan 0.000 0.264 293 P C -0.729 176.640 177.300 0.115 0.000 1.193 293 P CA 0.016 63.152 63.100 0.060 0.000 0.763 293 P CB 0.469 32.174 31.700 0.008 0.000 0.810 294 V N 4.824 124.797 119.914 0.097 0.000 2.715 294 V HA 0.633 4.750 4.120 -0.005 0.000 0.310 294 V C 0.004 176.140 176.094 0.069 0.000 1.054 294 V CA -0.597 61.783 62.300 0.134 0.000 0.928 294 V CB 1.647 33.538 31.823 0.113 0.000 1.007 294 V HN 0.356 nan 8.190 nan 0.000 0.437 295 L N 1.783 123.060 121.223 0.091 0.000 2.466 295 L HA 1.101 5.438 4.340 -0.005 0.000 0.258 295 L C -0.399 176.551 176.870 0.134 0.000 0.973 295 L CA -0.336 54.544 54.840 0.067 0.000 0.826 295 L CB 2.249 44.292 42.059 -0.026 0.000 1.372 295 L HN 0.718 nan 8.230 nan 0.000 0.409 296 G N 1.816 110.712 108.800 0.159 0.000 2.668 296 G HA2 0.574 4.531 3.960 -0.005 0.000 0.284 296 G HA3 0.574 4.531 3.960 -0.005 0.000 0.284 296 G C -0.540 174.509 174.900 0.248 0.000 1.456 296 G CA -0.175 45.031 45.100 0.176 0.000 1.214 296 G HN 1.230 nan 8.290 nan 0.000 0.568 297 V N 0.942 120.979 119.914 0.204 0.000 3.178 297 V HA 0.772 4.889 4.120 -0.005 0.000 0.306 297 V C 0.969 177.072 176.094 0.015 0.000 1.107 297 V CA 0.667 63.083 62.300 0.193 0.000 1.195 297 V CB 1.561 33.469 31.823 0.142 0.000 0.993 297 V HN 1.677 nan 8.190 nan 0.000 0.493 298 G N 1.843 110.492 108.800 -0.252 0.000 5.609 298 G HA2 0.245 4.202 3.960 -0.005 0.000 0.195 298 G HA3 0.245 4.202 3.960 -0.005 0.000 0.195 298 G C 0.221 174.766 174.900 -0.591 0.000 0.749 298 G CA -0.132 44.614 45.100 -0.589 0.000 0.662 298 G HN 1.129 nan 8.290 nan 0.000 0.288 299 R N -0.388 119.978 120.500 -0.224 0.000 3.251 299 R HA -0.215 4.122 4.340 -0.005 0.000 0.249 299 R C -0.772 175.481 176.300 -0.078 0.000 0.949 299 R CA 0.237 56.300 56.100 -0.062 0.000 0.645 299 R CB -1.613 28.706 30.300 0.033 0.000 1.065 299 R HN 0.403 nan 8.270 nan 0.000 0.452 300 Y N -0.233 120.178 120.300 0.185 0.000 2.480 300 Y HA 0.069 4.616 4.550 -0.005 0.000 0.341 300 Y C 1.818 177.833 175.900 0.191 0.000 1.031 300 Y CA 0.588 58.794 58.100 0.177 0.000 1.295 300 Y CB 1.178 39.738 38.460 0.167 0.000 1.162 300 Y HN 0.269 nan 8.280 nan 0.000 0.523 301 T N -2.836 111.897 114.554 0.299 0.000 2.954 301 T HA 0.086 4.433 4.350 -0.005 0.000 0.252 301 T C 0.001 174.806 174.700 0.175 0.000 0.983 301 T CA -0.181 62.051 62.100 0.219 0.000 0.941 301 T CB 0.216 69.175 68.868 0.152 0.000 1.141 301 T HN 0.355 nan 8.240 nan 0.000 0.500 302 D N 2.865 123.369 120.400 0.173 0.000 2.313 302 D HA 0.374 5.011 4.640 -0.005 0.000 0.239 302 D C -1.886 174.464 176.300 0.084 0.000 1.142 302 D CA -2.570 51.497 54.000 0.112 0.000 0.847 302 D CB 2.026 42.889 40.800 0.106 0.000 1.082 302 D HN -0.056 nan 8.370 nan 0.000 0.480 303 P HA -0.109 nan 4.420 nan 0.000 0.218 303 P C 0.954 178.174 177.300 -0.135 0.000 1.148 303 P CA 0.779 63.789 63.100 -0.149 0.000 0.822 303 P CB 0.445 31.899 31.700 -0.411 0.000 0.784 304 E N -0.287 119.905 120.200 -0.013 0.000 2.106 304 E HA -0.181 4.166 4.350 -0.005 0.000 0.192 304 E C 1.888 178.515 176.600 0.046 0.000 0.984 304 E CA 1.165 57.607 56.400 0.070 0.000 0.806 304 E CB -0.311 29.431 29.700 0.070 0.000 0.750 304 E HN 0.152 nan 8.360 nan 0.000 0.458 305 K N 0.605 121.040 120.400 0.058 0.000 2.116 305 K HA 0.057 4.374 4.320 -0.005 0.000 0.203 305 K C 2.074 178.655 176.600 -0.032 0.000 1.052 305 K CA 0.793 57.128 56.287 0.080 0.000 0.952 305 K CB -0.134 32.487 32.500 0.202 0.000 0.729 305 K HN 0.019 nan 8.250 nan 0.000 0.446 306 M N 0.496 120.052 119.600 -0.073 0.000 2.117 306 M HA -0.104 4.373 4.480 -0.005 0.000 0.262 306 M C 1.998 178.188 176.300 -0.183 0.000 1.065 306 M CA 1.697 56.876 55.300 -0.203 0.000 1.114 306 M CB -0.478 32.027 32.600 -0.159 0.000 1.361 306 M HN 0.239 nan 8.290 nan 0.000 0.408 307 I N -2.295 118.217 120.570 -0.097 0.000 2.617 307 I HA -0.118 4.049 4.170 -0.005 0.000 0.256 307 I C 2.123 178.192 176.117 -0.081 0.000 1.167 307 I CA 1.272 62.534 61.300 -0.064 0.000 1.469 307 I CB -0.657 37.370 38.000 0.045 0.000 1.098 307 I HN 0.327 nan 8.210 nan 0.000 0.436 308 E N 2.496 122.654 120.200 -0.070 0.000 2.031 308 E HA -0.239 4.107 4.350 -0.005 0.000 0.193 308 E C 2.372 178.870 176.600 -0.169 0.000 0.994 308 E CA 2.316 58.665 56.400 -0.085 0.000 0.800 308 E CB -0.240 29.449 29.700 -0.019 0.000 0.752 308 E HN 0.800 nan 8.360 nan 0.000 0.447 309 I N -1.605 118.882 120.570 -0.139 0.000 2.394 309 I HA -0.157 4.010 4.170 -0.005 0.000 0.251 309 I C 2.127 178.136 176.117 -0.179 0.000 1.136 309 I CA 0.746 61.972 61.300 -0.124 0.000 1.425 309 I CB -0.273 37.697 38.000 -0.050 0.000 1.079 309 I HN -0.067 nan 8.210 nan 0.000 0.425 310 V N 2.326 122.136 119.914 -0.172 0.000 2.283 310 V HA -0.224 3.893 4.120 -0.005 0.000 0.243 310 V C 2.988 178.993 176.094 -0.148 0.000 1.039 310 V CA 2.605 64.817 62.300 -0.146 0.000 1.016 310 V CB -1.166 30.570 31.823 -0.147 0.000 0.650 310 V HN 0.711 nan 8.190 nan 0.000 0.449 311 T N -1.856 112.608 114.554 -0.151 0.000 2.867 311 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 311 T C 1.715 176.298 174.700 -0.194 0.000 1.057 311 T CA 1.145 63.163 62.100 -0.137 0.000 1.136 311 T CB -0.332 68.477 68.868 -0.100 0.000 0.874 311 T HN 0.380 nan 8.240 nan 0.000 0.466 312 K N 0.976 121.178 120.400 -0.330 0.000 2.525 312 K HA 0.215 4.532 4.320 -0.005 0.000 0.192 312 K C 1.453 177.780 176.600 -0.454 0.000 1.029 312 K CA 0.406 56.393 56.287 -0.499 0.000 1.029 312 K CB -0.292 31.645 32.500 -0.939 0.000 0.814 312 K HN 0.616 nan 8.250 nan 0.000 0.503 313 G N 0.957 109.593 108.800 -0.274 0.000 2.147 313 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.244 313 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.244 313 G C 0.308 175.246 174.900 0.064 0.000 1.005 313 G CA 0.108 45.151 45.100 -0.094 0.000 0.713 313 G HN 0.247 nan 8.290 nan 0.000 0.515 314 Y N -0.369 119.912 120.300 -0.033 0.000 2.420 314 Y HA 0.568 5.115 4.550 -0.005 0.000 0.292 314 Y C 1.679 177.566 175.900 -0.022 0.000 1.119 314 Y CA 0.401 58.486 58.100 -0.024 0.000 1.229 314 Y CB 0.018 38.468 38.460 -0.016 0.000 1.026 314 Y HN 0.981 nan 8.280 nan 0.000 0.554 315 A N -0.996 121.887 122.820 0.105 0.000 2.601 315 A HA 0.493 4.810 4.320 -0.005 0.000 0.291 315 A C -0.299 177.275 177.584 -0.016 0.000 1.075 315 A CA -0.423 51.640 52.037 0.043 0.000 0.671 315 A CB 0.451 19.471 19.000 0.033 0.000 1.277 315 A HN 0.061 nan 8.150 nan 0.000 0.417 316 D N -0.301 120.085 120.400 -0.023 0.000 2.422 316 D HA 0.242 4.878 4.640 -0.005 0.000 0.218 316 D C 0.121 176.369 176.300 -0.085 0.000 1.047 316 D CA 1.000 54.970 54.000 -0.050 0.000 0.885 316 D CB 0.704 41.488 40.800 -0.026 0.000 1.035 316 D HN 0.481 nan 8.370 nan 0.000 0.502 317 I N 1.425 121.946 120.570 -0.081 0.000 2.785 317 I HA 0.218 4.385 4.170 -0.005 0.000 0.302 317 I C -0.588 175.478 176.117 -0.086 0.000 1.069 317 I CA -0.937 60.301 61.300 -0.103 0.000 1.045 317 I CB 2.974 40.909 38.000 -0.109 0.000 1.236 317 I HN -0.286 nan 8.210 nan 0.000 0.429 318 I N 3.732 124.241 120.570 -0.102 0.000 2.287 318 I HA 0.287 4.454 4.170 -0.005 0.000 0.290 318 I C 0.652 176.908 176.117 0.232 0.000 1.069 318 I CA -0.046 61.237 61.300 -0.028 0.000 1.237 318 I CB 0.262 38.150 38.000 -0.187 0.000 1.418 318 I HN 0.587 nan 8.210 nan 0.000 0.481 319 G N 5.593 114.566 108.800 0.287 0.000 2.338 319 G HA2 0.500 4.457 3.960 -0.005 0.000 0.298 319 G HA3 0.500 4.457 3.960 -0.005 0.000 0.298 319 G C -0.727 174.421 174.900 0.413 0.000 1.140 319 G CA -0.094 45.247 45.100 0.401 0.000 0.860 319 G HN 0.655 nan 8.290 nan 0.000 0.470 320 C N 0.746 120.276 119.300 0.383 0.000 2.898 320 C HA 0.851 5.308 4.460 -0.005 0.000 0.304 320 C C 1.016 176.037 174.990 0.052 0.000 1.237 320 C CA 0.287 59.460 59.018 0.257 0.000 1.529 320 C CB 1.544 29.516 27.740 0.388 0.000 2.021 320 C HN 1.009 nan 8.230 nan 0.000 0.474 321 A N 1.423 124.233 122.820 -0.017 0.000 1.878 321 A HA 0.310 4.627 4.320 -0.005 0.000 0.188 321 A C 1.833 179.227 177.584 -0.318 0.000 2.104 321 A CA -0.119 51.798 52.037 -0.200 0.000 1.140 321 A CB -0.413 18.513 19.000 -0.123 0.000 1.057 321 A HN 0.776 nan 8.150 nan 0.000 0.646 322 R N 0.427 120.817 120.500 -0.183 0.000 2.096 322 R HA -0.103 4.233 4.340 -0.005 0.000 0.240 322 R C -0.901 175.371 176.300 -0.046 0.000 1.139 322 R CA 2.143 58.167 56.100 -0.127 0.000 0.952 322 R CB -1.422 28.847 30.300 -0.052 0.000 0.854 322 R HN 0.364 nan 8.270 nan 0.000 0.436 323 P HA -0.175 nan 4.420 nan 0.000 0.218 323 P C 1.261 178.648 177.300 0.146 0.000 1.148 323 P CA 1.803 64.984 63.100 0.134 0.000 0.822 323 P CB 0.022 31.873 31.700 0.251 0.000 0.784 324 S N -1.715 113.979 115.700 -0.009 0.000 2.461 324 S HA -0.041 4.425 4.470 -0.005 0.000 0.228 324 S C 1.881 176.432 174.600 -0.081 0.000 1.005 324 S CA 0.654 58.755 58.200 -0.165 0.000 0.942 324 S CB -1.309 61.343 63.200 -0.912 0.000 0.776 324 S HN 0.054 nan 8.310 nan 0.000 0.514 325 I N 1.798 122.332 120.570 -0.060 0.000 2.333 325 I HA 0.003 4.169 4.170 -0.005 0.000 0.246 325 I C 3.045 179.204 176.117 0.070 0.000 1.106 325 I CA 0.988 62.319 61.300 0.052 0.000 1.411 325 I CB -0.560 37.434 38.000 -0.009 0.000 1.082 325 I HN 0.422 nan 8.210 nan 0.000 0.420 326 A N -0.713 122.130 122.820 0.038 0.000 1.930 326 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 326 A C 0.974 178.579 177.584 0.035 0.000 1.175 326 A CA 1.514 53.566 52.037 0.024 0.000 0.627 326 A CB -0.113 18.893 19.000 0.011 0.000 0.815 326 A HN 0.376 nan 8.150 nan 0.000 0.443 327 D N -2.494 117.965 120.400 0.098 0.000 2.330 327 D HA 0.343 4.980 4.640 -0.005 0.000 0.249 327 D C -2.465 174.003 176.300 0.279 0.000 1.306 327 D CA -1.618 52.473 54.000 0.152 0.000 0.956 327 D CB 1.305 42.179 40.800 0.123 0.000 1.261 327 D HN -0.104 nan 8.370 nan 0.000 0.544 328 P HA -0.016 nan 4.420 nan 0.000 0.221 328 P C 0.723 178.279 177.300 0.425 0.000 1.145 328 P CA 0.768 64.059 63.100 0.320 0.000 0.795 328 P CB 0.076 31.902 31.700 0.210 0.000 0.775 329 F N -1.947 118.084 119.950 0.136 0.000 2.639 329 F HA 0.232 4.756 4.527 -0.005 0.000 0.300 329 F C 1.802 177.560 175.800 -0.070 0.000 1.109 329 F CA -0.404 57.617 58.000 0.033 0.000 1.335 329 F CB -0.940 38.080 39.000 0.033 0.000 1.014 329 F HN -0.189 nan 8.300 nan 0.000 0.537 330 L N 1.140 122.398 121.223 0.058 0.000 2.021 330 L HA -0.191 4.146 4.340 -0.005 0.000 0.215 330 L C -0.640 175.942 176.870 -0.479 0.000 1.074 330 L CA 2.064 56.831 54.840 -0.122 0.000 0.760 330 L CB -1.070 40.986 42.059 -0.006 0.000 0.889 330 L HN 0.013 nan 8.230 nan 0.000 0.433 331 P HA -0.243 nan 4.420 nan 0.000 0.215 331 P C 1.284 178.332 177.300 -0.421 0.000 1.157 331 P CA 1.487 63.841 63.100 -1.243 0.000 0.868 331 P CB -0.084 30.767 31.700 -1.414 0.000 0.788 332 Q N 0.148 119.768 119.800 -0.300 0.000 2.124 332 Q HA -0.208 4.128 4.340 -0.005 0.000 0.202 332 Q C 1.894 177.845 176.000 -0.081 0.000 0.977 332 Q CA 1.666 57.395 55.803 -0.124 0.000 0.850 332 Q CB -0.232 28.479 28.738 -0.044 0.000 0.901 332 Q HN 0.174 nan 8.270 nan 0.000 0.429 333 K N -0.537 119.826 120.400 -0.063 0.000 2.097 333 K HA -0.097 4.219 4.320 -0.005 0.000 0.205 333 K C 2.032 178.539 176.600 -0.156 0.000 1.050 333 K CA 1.381 57.626 56.287 -0.069 0.000 0.938 333 K CB 0.082 32.578 32.500 -0.006 0.000 0.718 333 K HN 0.075 nan 8.250 nan 0.000 0.442 334 V N 1.509 121.375 119.914 -0.080 0.000 2.358 334 V HA -0.214 3.903 4.120 -0.005 0.000 0.246 334 V C 2.263 178.383 176.094 0.043 0.000 1.047 334 V CA 1.699 64.033 62.300 0.056 0.000 1.035 334 V CB -0.346 31.639 31.823 0.271 0.000 0.658 334 V HN 0.380 nan 8.190 nan 0.000 0.452 335 E N 0.080 120.255 120.200 -0.043 0.000 2.110 335 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 335 E C 2.075 178.487 176.600 -0.313 0.000 0.988 335 E CA 1.358 57.465 56.400 -0.489 0.000 0.804 335 E CB -0.008 29.283 29.700 -0.682 0.000 0.745 335 E HN 0.684 nan 8.360 nan 0.000 0.458 336 Q N -1.269 118.397 119.800 -0.224 0.000 2.360 336 Q HA 0.125 4.462 4.340 -0.005 0.000 0.202 336 Q C 0.930 176.798 176.000 -0.221 0.000 0.915 336 Q CA 0.386 56.080 55.803 -0.182 0.000 0.943 336 Q CB 0.988 29.651 28.738 -0.125 0.000 1.064 336 Q HN 0.466 nan 8.270 nan 0.000 0.511 337 G N 1.938 110.509 108.800 -0.382 0.000 2.162 337 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.260 337 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.260 337 G C 0.225 174.689 174.900 -0.727 0.000 0.976 337 G CA -0.121 44.588 45.100 -0.651 0.000 0.655 337 G HN 0.295 nan 8.290 nan 0.000 0.533 338 R N 0.250 120.458 120.500 -0.488 0.000 4.792 338 R HA 0.340 4.677 4.340 -0.005 0.000 0.205 338 R C 1.148 177.332 176.300 -0.194 0.000 1.875 338 R CA -0.265 55.689 56.100 -0.242 0.000 1.588 338 R CB -0.413 29.820 30.300 -0.111 0.000 1.401 338 R HN 0.584 nan 8.270 nan 0.000 0.834 339 Y N 0.850 121.192 120.300 0.070 0.000 2.207 339 Y HA -0.261 4.286 4.550 -0.006 0.000 0.287 339 Y C 2.182 178.123 175.900 0.068 0.000 1.156 339 Y CA 1.183 59.328 58.100 0.074 0.000 1.182 339 Y CB -0.023 38.489 38.460 0.087 0.000 0.979 339 Y HN 0.399 nan 8.280 nan 0.000 0.521 340 D N -0.944 119.567 120.400 0.185 0.000 2.363 340 D HA -0.113 4.524 4.640 -0.005 0.000 0.226 340 D C 0.534 176.903 176.300 0.116 0.000 1.020 340 D CA 0.700 54.778 54.000 0.129 0.000 0.892 340 D CB -0.316 40.537 40.800 0.089 0.000 0.900 340 D HN 0.317 nan 8.370 nan 0.000 0.531 341 D N 0.128 120.600 120.400 0.121 0.000 2.369 341 D HA 0.183 4.820 4.640 -0.005 0.000 0.211 341 D C 0.559 177.005 176.300 0.243 0.000 1.077 341 D CA -0.247 53.849 54.000 0.160 0.000 0.842 341 D CB 0.748 41.605 40.800 0.095 0.000 0.947 341 D HN 0.333 nan 8.370 nan 0.000 0.509 342 I N 1.515 122.201 120.570 0.194 0.000 2.452 342 I HA 0.046 4.213 4.170 -0.005 0.000 0.287 342 I C 0.947 177.130 176.117 0.109 0.000 1.079 342 I CA -0.087 61.300 61.300 0.145 0.000 1.387 342 I CB 0.602 38.676 38.000 0.125 0.000 1.404 342 I HN -0.415 nan 8.210 nan 0.000 0.522 343 R N 6.404 126.870 120.500 -0.056 0.000 2.308 343 R HA 0.320 4.656 4.340 -0.005 0.000 0.325 343 R C -0.952 175.256 176.300 -0.154 0.000 1.161 343 R CA -0.460 55.394 56.100 -0.409 0.000 1.022 343 R CB 0.394 30.333 30.300 -0.602 0.000 1.091 343 R HN 0.443 nan 8.270 nan 0.000 0.497 344 V N 5.027 124.892 119.914 -0.081 0.000 2.555 344 V HA -0.021 4.096 4.120 -0.005 0.000 0.286 344 V C 0.829 176.973 176.094 0.082 0.000 1.044 344 V CA -0.738 61.564 62.300 0.003 0.000 1.026 344 V CB 0.884 32.644 31.823 -0.104 0.000 0.981 344 V HN 0.838 nan 8.190 nan 0.000 0.480 345 C N 6.955 126.315 119.300 0.099 0.000 2.634 345 C HA 0.211 4.668 4.460 -0.005 0.000 0.418 345 C C 1.769 176.857 174.990 0.163 0.000 1.373 345 C CA -0.195 58.878 59.018 0.093 0.000 1.756 345 C CB -1.324 26.461 27.740 0.075 0.000 2.589 345 C HN 0.924 nan 8.230 nan 0.000 0.602 346 I N 3.748 124.362 120.570 0.074 0.000 3.793 346 I HA 0.314 4.481 4.170 -0.005 0.000 0.315 346 I C 1.436 177.544 176.117 -0.014 0.000 1.275 346 I CA 0.579 61.894 61.300 0.024 0.000 1.214 346 I CB -0.887 37.013 38.000 -0.166 0.000 1.018 346 I HN 0.925 nan 8.210 nan 0.000 0.439 347 G N 2.363 111.167 108.800 0.007 0.000 2.305 347 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.287 347 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.287 347 G C 0.797 175.720 174.900 0.039 0.000 1.036 347 G CA 0.469 45.588 45.100 0.031 0.000 0.887 347 G HN 0.845 nan 8.290 nan 0.000 0.505 348 C N -2.240 116.999 119.300 -0.102 0.000 2.533 348 C HA 0.298 4.754 4.460 -0.005 0.000 0.272 348 C C 1.620 176.636 174.990 0.042 0.000 1.371 348 C CA 0.326 59.271 59.018 -0.123 0.000 1.758 348 C CB -0.514 26.860 27.740 -0.611 0.000 1.972 348 C HN 0.793 nan 8.230 nan 0.000 0.522 349 N N 0.115 118.820 118.700 0.008 0.000 2.741 349 N HA -0.140 4.596 4.740 -0.005 0.000 0.251 349 N C 0.536 176.085 175.510 0.065 0.000 1.112 349 N CA 1.021 54.084 53.050 0.022 0.000 0.750 349 N CB -1.792 36.701 38.487 0.010 0.000 1.119 349 N HN 0.547 nan 8.380 nan 0.000 0.561 350 V N -0.456 119.501 119.914 0.071 0.000 2.667 350 V HA -0.228 3.889 4.120 -0.005 0.000 0.252 350 V C 2.440 178.591 176.094 0.094 0.000 1.065 350 V CA 1.757 64.132 62.300 0.125 0.000 1.083 350 V CB -0.620 31.275 31.823 0.120 0.000 0.692 350 V HN 0.765 nan 8.190 nan 0.000 0.468 351 C N -0.290 119.044 119.300 0.057 0.000 2.453 351 C HA -0.079 4.378 4.460 -0.005 0.000 0.277 351 C C 2.414 177.466 174.990 0.104 0.000 1.262 351 C CA 0.363 59.416 59.018 0.059 0.000 1.718 351 C CB -1.354 26.400 27.740 0.023 0.000 2.031 351 C HN 0.486 nan 8.230 nan 0.000 0.480 352 I N 3.160 123.793 120.570 0.104 0.000 2.286 352 I HA -0.191 3.976 4.170 -0.005 0.000 0.248 352 I C 2.983 179.240 176.117 0.232 0.000 1.115 352 I CA 1.983 63.399 61.300 0.193 0.000 1.392 352 I CB -0.445 37.595 38.000 0.068 0.000 1.065 352 I HN 0.585 nan 8.210 nan 0.000 0.418 353 S N 1.100 116.875 115.700 0.126 0.000 2.387 353 S HA -0.221 4.246 4.470 -0.005 0.000 0.230 353 S C 2.186 176.776 174.600 -0.017 0.000 1.035 353 S CA 0.895 59.124 58.200 0.047 0.000 1.014 353 S CB -0.338 62.824 63.200 -0.062 0.000 0.836 353 S HN 0.312 nan 8.310 nan 0.000 0.466 354 R N 0.004 120.534 120.500 0.050 0.000 2.092 354 R HA 0.006 4.343 4.340 -0.005 0.000 0.231 354 R C 1.830 178.148 176.300 0.030 0.000 1.119 354 R CA 1.311 57.419 56.100 0.013 0.000 0.970 354 R CB -1.321 29.008 30.300 0.050 0.000 0.864 354 R HN 0.745 nan 8.270 nan 0.000 0.440 355 W N 2.609 123.893 121.300 -0.027 0.000 2.378 355 W HA -0.109 4.547 4.660 -0.005 0.000 0.313 355 W C 1.831 178.330 176.519 -0.034 0.000 1.197 355 W CA 1.154 58.485 57.345 -0.024 0.000 1.304 355 W CB -0.138 29.334 29.460 0.020 0.000 1.148 355 W HN 0.011 nan 8.180 nan 0.000 0.494 356 E N 0.489 120.677 120.200 -0.020 0.000 2.130 356 E HA -0.249 4.097 4.350 -0.005 0.000 0.196 356 E C 2.173 178.600 176.600 -0.288 0.000 0.998 356 E CA 2.014 58.321 56.400 -0.155 0.000 0.806 356 E CB -0.758 29.115 29.700 0.288 0.000 0.738 356 E HN 0.461 nan 8.360 nan 0.000 0.459 357 I N 0.135 120.449 120.570 -0.425 0.000 2.361 357 I HA -0.158 4.009 4.170 -0.005 0.000 0.251 357 I C 0.951 176.858 176.117 -0.349 0.000 1.133 357 I CA 0.964 61.914 61.300 -0.583 0.000 1.413 357 I CB -0.246 37.370 38.000 -0.640 0.000 1.073 357 I HN 0.138 nan 8.210 nan 0.000 0.424 358 G N 0.276 108.811 108.800 -0.443 0.000 2.897 358 G HA2 0.149 4.106 3.960 -0.005 0.000 0.436 358 G HA3 0.149 4.106 3.960 -0.005 0.000 0.436 358 G C 0.429 175.195 174.900 -0.224 0.000 1.079 358 G CA -0.239 44.545 45.100 -0.526 0.000 1.090 358 G HN 0.754 nan 8.290 nan 0.000 0.480 359 G N 2.238 110.928 108.800 -0.183 0.000 2.659 359 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.202 359 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.202 359 G C -0.644 174.226 174.900 -0.050 0.000 1.186 359 G CA 0.654 45.704 45.100 -0.085 0.000 0.783 359 G HN 1.625 nan 8.290 nan 0.000 0.521 360 P HA 0.391 nan 4.420 nan 0.000 0.272 360 P C -2.603 174.701 177.300 0.007 0.000 1.223 360 P CA -0.733 62.346 63.100 -0.035 0.000 0.784 360 P CB 0.784 32.450 31.700 -0.057 0.000 0.923 361 P HA 0.147 nan 4.420 nan 0.000 0.274 361 P C 0.122 177.466 177.300 0.074 0.000 1.237 361 P CA -0.389 62.776 63.100 0.109 0.000 0.793 361 P CB 0.626 32.356 31.700 0.050 0.000 0.977 362 M N 3.050 122.742 119.600 0.153 0.000 2.245 362 M HA 0.325 4.801 4.480 -0.005 0.000 0.330 362 M C -0.405 175.908 176.300 0.022 0.000 1.098 362 M CA 0.166 55.523 55.300 0.095 0.000 1.172 362 M CB -0.080 32.587 32.600 0.112 0.000 1.467 362 M HN 0.335 nan 8.290 nan 0.000 0.454 363 I N 1.741 122.317 120.570 0.010 0.000 2.969 363 I HA 0.657 4.824 4.170 -0.005 0.000 0.307 363 I C -1.646 174.481 176.117 0.017 0.000 1.149 363 I CA -0.976 60.313 61.300 -0.018 0.000 1.008 363 I CB 2.003 39.972 38.000 -0.050 0.000 1.232 363 I HN 0.806 nan 8.210 nan 0.000 0.435 364 C N 3.074 122.390 119.300 0.027 0.000 2.441 364 C HA 0.506 4.963 4.460 -0.005 0.000 0.318 364 C C 1.512 176.531 174.990 0.048 0.000 1.222 364 C CA 0.060 59.097 59.018 0.033 0.000 1.474 364 C CB 1.473 29.237 27.740 0.040 0.000 2.125 364 C HN 1.005 nan 8.230 nan 0.000 0.479 365 T N 2.306 116.873 114.554 0.021 0.000 2.788 365 T HA -0.138 4.208 4.350 -0.005 0.000 0.268 365 T C 1.704 176.498 174.700 0.157 0.000 1.044 365 T CA 1.574 63.696 62.100 0.037 0.000 1.139 365 T CB -0.041 68.767 68.868 -0.100 0.000 0.867 365 T HN 0.761 nan 8.240 nan 0.000 0.454 366 Q N 0.626 120.481 119.800 0.091 0.000 2.165 366 Q HA 0.126 4.463 4.340 -0.005 0.000 0.197 366 Q C 0.970 176.969 176.000 -0.002 0.000 0.952 366 Q CA 0.615 56.438 55.803 0.033 0.000 0.848 366 Q CB -0.186 28.519 28.738 -0.055 0.000 0.931 366 Q HN 0.323 nan 8.270 nan 0.000 0.470 367 N N 0.511 119.223 118.700 0.020 0.000 2.589 367 N HA 0.235 4.971 4.740 -0.005 0.000 0.232 367 N C -0.101 175.439 175.510 0.049 0.000 1.015 367 N CA 0.005 53.072 53.050 0.028 0.000 0.931 367 N CB 1.132 39.642 38.487 0.038 0.000 1.150 367 N HN 0.032 nan 8.380 nan 0.000 0.512 368 A N 2.125 124.959 122.820 0.023 0.000 2.216 368 A HA -0.082 4.234 4.320 -0.005 0.000 0.214 368 A C 1.721 179.347 177.584 0.070 0.000 1.160 368 A CA 1.607 53.674 52.037 0.050 0.000 0.725 368 A CB -0.566 18.420 19.000 -0.023 0.000 0.784 368 A HN 0.706 nan 8.150 nan 0.000 0.472 369 T N -3.167 111.394 114.554 0.012 0.000 3.065 369 T HA 0.471 4.818 4.350 -0.005 0.000 0.252 369 T C 0.852 175.610 174.700 0.098 0.000 1.099 369 T CA 0.451 62.636 62.100 0.141 0.000 1.063 369 T CB -0.376 68.571 68.868 0.132 0.000 0.948 369 T HN 0.603 nan 8.240 nan 0.000 0.506 370 A N 0.812 123.684 122.820 0.088 0.000 2.515 370 A HA 0.535 4.852 4.320 -0.005 0.000 0.263 370 A C 1.693 179.254 177.584 -0.038 0.000 1.096 370 A CA 0.246 52.348 52.037 0.107 0.000 0.769 370 A CB -1.253 17.818 19.000 0.119 0.000 1.040 370 A HN 1.444 nan 8.150 nan 0.000 0.505 371 G N 1.963 110.672 108.800 -0.152 0.000 2.213 371 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.236 371 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.236 371 G C 0.447 174.960 174.900 -0.645 0.000 0.991 371 G CA 0.467 45.167 45.100 -0.667 0.000 0.629 371 G HN 0.697 nan 8.290 nan 0.000 0.517 372 E N 0.335 120.340 120.200 -0.326 0.000 2.489 372 E HA 0.204 4.551 4.350 -0.005 0.000 0.204 372 E C 1.800 178.269 176.600 -0.219 0.000 1.006 372 E CA 0.665 56.853 56.400 -0.352 0.000 0.936 372 E CB 0.098 29.604 29.700 -0.324 0.000 1.002 372 E HN 0.589 nan 8.360 nan 0.000 0.488 373 E N 0.841 121.004 120.200 -0.060 0.000 2.048 373 E HA -0.232 4.115 4.350 -0.005 0.000 0.202 373 E C 1.793 178.420 176.600 0.044 0.000 1.021 373 E CA 1.723 58.151 56.400 0.046 0.000 0.825 373 E CB -0.407 29.356 29.700 0.104 0.000 0.756 373 E HN 0.346 nan 8.360 nan 0.000 0.454 374 Y N 1.348 121.608 120.300 -0.066 0.000 2.153 374 Y HA -0.103 4.444 4.550 -0.005 0.000 0.289 374 Y C 2.406 178.258 175.900 -0.080 0.000 1.119 374 Y CA 1.911 59.990 58.100 -0.035 0.000 1.116 374 Y CB -0.022 38.446 38.460 0.013 0.000 1.004 374 Y HN -0.079 nan 8.280 nan 0.000 0.501 375 R N 0.170 120.571 120.500 -0.165 0.000 2.115 375 R HA -0.051 4.286 4.340 -0.005 0.000 0.230 375 R C 1.637 177.780 176.300 -0.262 0.000 1.111 375 R CA 1.780 57.740 56.100 -0.233 0.000 0.976 375 R CB -0.404 29.794 30.300 -0.169 0.000 0.870 375 R HN 0.301 nan 8.270 nan 0.000 0.445 376 R N -0.357 119.915 120.500 -0.379 0.000 2.404 376 R HA 0.177 4.514 4.340 -0.005 0.000 0.237 376 R C 0.468 176.596 176.300 -0.286 0.000 0.907 376 R CA 0.411 56.220 56.100 -0.485 0.000 1.063 376 R CB 1.176 30.760 30.300 -1.193 0.000 1.134 376 R HN 0.485 nan 8.270 nan 0.000 0.529 377 G N 1.361 110.064 108.800 -0.162 0.000 2.198 377 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.257 377 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.257 377 G C -0.717 174.343 174.900 0.267 0.000 1.042 377 G CA -0.133 44.989 45.100 0.037 0.000 0.791 377 G HN 0.182 nan 8.290 nan 0.000 0.502 378 W N 1.048 122.365 121.300 0.029 0.000 2.342 378 W HA 0.533 5.189 4.660 -0.006 0.000 0.310 378 W C 0.567 177.098 176.519 0.019 0.000 1.128 378 W CA -1.614 55.758 57.345 0.045 0.000 1.322 378 W CB 0.178 29.679 29.460 0.068 0.000 1.251 378 W HN 0.226 nan 8.180 nan 0.000 0.439 379 H N 6.426 125.552 119.070 0.093 0.000 2.502 379 H HA 0.141 4.694 4.556 -0.005 0.000 0.327 379 H C -1.301 173.923 175.328 -0.173 0.000 1.099 379 H CA -1.755 54.271 56.048 -0.037 0.000 1.323 379 H CB 1.943 31.643 29.762 -0.104 0.000 1.450 379 H HN 0.122 nan 8.280 nan 0.000 0.502 380 P HA -0.063 nan 4.420 nan 0.000 0.226 380 P C 0.285 177.500 177.300 -0.142 0.000 1.153 380 P CA 0.967 64.021 63.100 -0.077 0.000 0.777 380 P CB 0.705 32.377 31.700 -0.047 0.000 0.794 381 E N -0.581 119.540 120.200 -0.132 0.000 2.601 381 E HA 0.195 4.542 4.350 -0.005 0.000 0.219 381 E C 0.140 176.496 176.600 -0.407 0.000 0.964 381 E CA 0.086 56.310 56.400 -0.294 0.000 1.050 381 E CB 0.948 30.287 29.700 -0.603 0.000 1.068 381 E HN 0.373 nan 8.360 nan 0.000 0.496 382 K N 0.624 120.656 120.400 -0.612 0.000 2.426 382 K HA 0.505 4.821 4.320 -0.005 0.000 0.254 382 K C -0.992 175.192 176.600 -0.693 0.000 0.936 382 K CA -0.466 55.499 56.287 -0.536 0.000 0.801 382 K CB 1.609 33.779 32.500 -0.549 0.000 1.139 382 K HN -0.209 nan 8.250 nan 0.000 0.424 383 F N 1.011 120.927 119.950 -0.057 0.000 2.540 383 F HA 0.419 4.943 4.527 -0.005 0.000 0.317 383 F C 0.425 176.200 175.800 -0.040 0.000 1.104 383 F CA -1.079 56.892 58.000 -0.049 0.000 0.913 383 F CB 1.622 40.581 39.000 -0.067 0.000 1.170 383 F HN 0.305 nan 8.300 nan 0.000 0.450 384 R N 2.585 123.167 120.500 0.136 0.000 2.449 384 R HA 0.120 4.457 4.340 -0.005 0.000 0.296 384 R C -0.502 175.841 176.300 0.072 0.000 1.047 384 R CA -0.380 55.767 56.100 0.080 0.000 1.018 384 R CB 0.455 30.799 30.300 0.073 0.000 0.962 384 R HN 0.528 nan 8.270 nan 0.000 0.428 385 Q N 2.297 122.111 119.800 0.023 0.000 2.288 385 Q HA 0.061 4.398 4.340 -0.005 0.000 0.254 385 Q C -0.083 175.865 176.000 -0.087 0.000 0.932 385 Q CA 0.093 55.875 55.803 -0.035 0.000 0.902 385 Q CB 1.709 30.422 28.738 -0.041 0.000 1.203 385 Q HN 0.639 nan 8.270 nan 0.000 0.415 386 T N 1.182 115.602 114.554 -0.223 0.000 2.918 386 T HA 0.093 4.439 4.350 -0.005 0.000 0.302 386 T C 1.032 175.605 174.700 -0.212 0.000 1.045 386 T CA -0.164 61.746 62.100 -0.316 0.000 1.114 386 T CB 0.338 68.643 68.868 -0.938 0.000 0.965 386 T HN 0.615 nan 8.240 nan 0.000 0.540 387 K N 2.244 122.567 120.400 -0.128 0.000 2.358 387 K HA 0.165 4.482 4.320 -0.005 0.000 0.197 387 K C 0.378 176.934 176.600 -0.073 0.000 1.025 387 K CA -0.387 55.852 56.287 -0.081 0.000 1.104 387 K CB 0.042 32.519 32.500 -0.038 0.000 0.855 387 K HN 0.602 nan 8.250 nan 0.000 0.531 388 N N 0.701 119.344 118.700 -0.095 0.000 2.813 388 N HA 0.193 4.930 4.740 -0.005 0.000 0.320 388 N C -0.724 174.737 175.510 -0.081 0.000 1.315 388 N CA -1.078 51.941 53.050 -0.052 0.000 0.871 388 N CB 0.798 39.289 38.487 0.007 0.000 1.241 388 N HN -0.110 nan 8.380 nan 0.000 0.602 389 K N -1.014 119.372 120.400 -0.022 0.000 3.045 389 K HA 0.276 4.593 4.320 -0.005 0.000 0.211 389 K C -1.233 175.400 176.600 0.055 0.000 1.141 389 K CA -0.486 55.796 56.287 -0.009 0.000 1.036 389 K CB 0.112 32.610 32.500 -0.004 0.000 0.851 389 K HN 0.475 nan 8.250 nan 0.000 0.462 390 D N 1.645 122.116 120.400 0.118 0.000 2.414 390 D HA 0.013 4.650 4.640 -0.005 0.000 0.242 390 D C 0.139 176.560 176.300 0.202 0.000 1.129 390 D CA 0.340 54.442 54.000 0.170 0.000 0.885 390 D CB 1.093 42.029 40.800 0.227 0.000 1.198 390 D HN 0.200 nan 8.370 nan 0.000 0.437 391 S N 0.004 115.783 115.700 0.131 0.000 2.475 391 S HA 0.681 5.148 4.470 -0.005 0.000 0.298 391 S C -0.470 174.178 174.600 0.080 0.000 1.119 391 S CA -0.881 57.399 58.200 0.133 0.000 1.085 391 S CB 1.448 64.716 63.200 0.114 0.000 1.028 391 S HN 0.141 nan 8.310 nan 0.000 0.489 392 V N 3.421 123.380 119.914 0.074 0.000 2.487 392 V HA 0.504 4.621 4.120 -0.005 0.000 0.298 392 V C -0.548 175.540 176.094 -0.011 0.000 1.028 392 V CA -0.809 61.487 62.300 -0.007 0.000 0.860 392 V CB 1.366 33.147 31.823 -0.070 0.000 0.991 392 V HN 0.914 nan 8.190 nan 0.000 0.427 393 L N 6.614 127.780 121.223 -0.095 0.000 2.289 393 L HA 0.670 5.007 4.340 -0.005 0.000 0.285 393 L C -0.617 176.161 176.870 -0.152 0.000 1.049 393 L CA 0.295 55.025 54.840 -0.184 0.000 0.804 393 L CB 0.955 42.780 42.059 -0.390 0.000 1.195 393 L HN 0.563 nan 8.230 nan 0.000 0.428 394 I N 5.938 126.434 120.570 -0.125 0.000 2.410 394 I HA 0.315 4.482 4.170 -0.005 0.000 0.286 394 I C -0.848 175.215 176.117 -0.090 0.000 1.009 394 I CA -0.853 60.393 61.300 -0.091 0.000 1.111 394 I CB 1.885 39.848 38.000 -0.062 0.000 1.262 394 I HN 0.248 nan 8.210 nan 0.000 0.443 395 V N 5.603 125.470 119.914 -0.079 0.000 2.334 395 V HA 0.762 4.879 4.120 -0.005 0.000 0.267 395 V C 0.523 176.603 176.094 -0.023 0.000 1.040 395 V CA -0.334 61.932 62.300 -0.058 0.000 0.866 395 V CB 0.463 32.254 31.823 -0.052 0.000 1.019 395 V HN 1.056 nan 8.190 nan 0.000 0.468 396 G N 4.068 112.860 108.800 -0.012 0.000 3.326 396 G HA2 0.324 4.281 3.960 -0.005 0.000 0.681 396 G HA3 0.324 4.281 3.960 -0.005 0.000 0.681 396 G C -0.230 174.678 174.900 0.013 0.000 1.255 396 G CA -0.285 44.820 45.100 0.008 0.000 0.976 396 G HN 1.313 nan 8.290 nan 0.000 0.563 397 A N 1.524 124.360 122.820 0.027 0.000 2.713 397 A HA 0.781 5.098 4.320 -0.005 0.000 0.296 397 A C 1.385 179.006 177.584 0.060 0.000 1.255 397 A CA 1.120 53.176 52.037 0.033 0.000 0.955 397 A CB -0.152 18.862 19.000 0.024 0.000 1.149 397 A HN 2.056 nan 8.150 nan 0.000 0.538 398 G N -0.017 108.829 108.800 0.077 0.000 2.508 398 G HA2 0.408 4.365 3.960 -0.005 0.000 0.278 398 G HA3 0.408 4.365 3.960 -0.005 0.000 0.278 398 G C -1.289 173.691 174.900 0.134 0.000 1.389 398 G CA -0.968 44.199 45.100 0.112 0.000 1.050 398 G HN 0.093 nan 8.290 nan 0.000 0.522 399 P HA -0.171 nan 4.420 nan 0.000 0.216 399 P C 2.339 179.760 177.300 0.202 0.000 1.154 399 P CA 2.576 65.816 63.100 0.233 0.000 0.865 399 P CB 0.042 31.799 31.700 0.096 0.000 0.789 400 S N -1.381 114.399 115.700 0.133 0.000 2.357 400 S HA -0.034 4.433 4.470 -0.005 0.000 0.221 400 S C 2.351 176.980 174.600 0.049 0.000 1.031 400 S CA 1.240 59.493 58.200 0.088 0.000 0.982 400 S CB -1.931 61.303 63.200 0.056 0.000 0.853 400 S HN 0.189 nan 8.310 nan 0.000 0.458 401 G N 2.101 110.926 108.800 0.041 0.000 2.421 401 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.216 401 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.216 401 G C 1.807 176.710 174.900 0.005 0.000 1.171 401 G CA 1.402 46.508 45.100 0.011 0.000 0.775 401 G HN 0.766 nan 8.290 nan 0.000 0.543 402 S N 0.729 116.449 115.700 0.034 0.000 2.399 402 S HA -0.101 4.366 4.470 -0.005 0.000 0.231 402 S C 2.053 176.655 174.600 0.003 0.000 1.022 402 S CA 1.793 60.004 58.200 0.019 0.000 0.983 402 S CB -0.167 63.062 63.200 0.048 0.000 0.803 402 S HN 0.407 nan 8.310 nan 0.000 0.480 403 E N 2.282 122.505 120.200 0.039 0.000 2.107 403 E HA 0.122 4.469 4.350 -0.005 0.000 0.191 403 E C 2.042 178.608 176.600 -0.056 0.000 0.982 403 E CA 1.198 57.617 56.400 0.031 0.000 0.809 403 E CB -0.809 28.959 29.700 0.113 0.000 0.756 403 E HN 0.569 nan 8.360 nan 0.000 0.459 404 A N 0.931 123.710 122.820 -0.067 0.000 1.902 404 A HA -0.056 4.261 4.320 -0.005 0.000 0.217 404 A C 2.451 179.946 177.584 -0.148 0.000 1.181 404 A CA 2.038 53.996 52.037 -0.131 0.000 0.623 404 A CB -1.073 17.865 19.000 -0.103 0.000 0.818 404 A HN 0.395 nan 8.150 nan 0.000 0.443 405 A N -0.296 122.460 122.820 -0.106 0.000 1.877 405 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 405 A C 2.268 179.767 177.584 -0.143 0.000 1.186 405 A CA 1.832 53.805 52.037 -0.107 0.000 0.620 405 A CB -0.560 18.393 19.000 -0.077 0.000 0.822 405 A HN 0.555 nan 8.150 nan 0.000 0.443 406 R N -0.422 119.989 120.500 -0.148 0.000 2.083 406 R HA -0.128 4.209 4.340 -0.005 0.000 0.237 406 R C 1.947 178.064 176.300 -0.306 0.000 1.137 406 R CA 2.040 58.025 56.100 -0.193 0.000 0.951 406 R CB -0.437 29.776 30.300 -0.145 0.000 0.851 406 R HN 0.324 nan 8.270 nan 0.000 0.434 407 V N 1.226 120.934 119.914 -0.343 0.000 2.427 407 V HA -0.209 3.908 4.120 -0.005 0.000 0.248 407 V C 2.354 178.195 176.094 -0.422 0.000 1.051 407 V CA 1.446 63.425 62.300 -0.534 0.000 1.048 407 V CB -0.353 31.129 31.823 -0.569 0.000 0.666 407 V HN 0.332 nan 8.190 nan 0.000 0.456 408 L N -1.137 119.925 121.223 -0.267 0.000 2.056 408 L HA -0.193 4.144 4.340 -0.005 0.000 0.207 408 L C 2.552 179.407 176.870 -0.025 0.000 1.078 408 L CA 1.706 56.470 54.840 -0.126 0.000 0.749 408 L CB -0.409 41.548 42.059 -0.171 0.000 0.901 408 L HN 0.300 nan 8.230 nan 0.000 0.433 409 M N -0.938 118.589 119.600 -0.120 0.000 2.117 409 M HA -0.192 4.285 4.480 -0.005 0.000 0.262 409 M C 2.160 178.357 176.300 -0.170 0.000 1.065 409 M CA 1.524 56.757 55.300 -0.111 0.000 1.114 409 M CB -0.376 32.147 32.600 -0.130 0.000 1.361 409 M HN 0.157 nan 8.290 nan 0.000 0.408 410 E N 0.007 120.011 120.200 -0.327 0.000 2.204 410 E HA -0.104 4.243 4.350 -0.005 0.000 0.195 410 E C 1.828 178.262 176.600 -0.277 0.000 0.990 410 E CA 1.074 57.217 56.400 -0.428 0.000 0.821 410 E CB -0.152 28.923 29.700 -1.042 0.000 0.750 410 E HN 0.415 nan 8.360 nan 0.000 0.477 411 S N -0.976 114.606 115.700 -0.197 0.000 2.593 411 S HA 0.174 4.641 4.470 -0.005 0.000 0.217 411 S C 1.324 175.864 174.600 -0.101 0.000 0.966 411 S CA 0.574 58.752 58.200 -0.037 0.000 0.914 411 S CB 0.745 64.017 63.200 0.121 0.000 0.776 411 S HN 0.453 nan 8.310 nan 0.000 0.523 412 G N 0.477 109.215 108.800 -0.103 0.000 2.141 412 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.231 412 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.231 412 G C -0.120 174.661 174.900 -0.197 0.000 0.984 412 G CA -0.358 44.648 45.100 -0.156 0.000 0.660 412 G HN 0.482 nan 8.290 nan 0.000 0.525 413 Y N 0.742 121.003 120.300 -0.065 0.000 2.300 413 Y HA 0.554 5.101 4.550 -0.004 0.000 0.328 413 Y C 1.401 177.282 175.900 -0.031 0.000 1.270 413 Y CA 0.287 58.363 58.100 -0.040 0.000 1.352 413 Y CB 0.976 39.410 38.460 -0.044 0.000 1.286 413 Y HN 0.033 nan 8.280 nan 0.000 0.536 414 T N 2.626 117.283 114.554 0.172 0.000 2.780 414 T HA 0.466 4.813 4.350 -0.005 0.000 0.294 414 T C -0.687 174.106 174.700 0.154 0.000 0.949 414 T CA -0.473 61.700 62.100 0.122 0.000 1.074 414 T CB 0.210 69.160 68.868 0.137 0.000 0.910 414 T HN 0.285 nan 8.240 nan 0.000 0.501 415 V N 4.387 124.352 119.914 0.085 0.000 2.680 415 V HA 0.388 4.504 4.120 -0.005 0.000 0.309 415 V C -0.436 175.675 176.094 0.029 0.000 1.052 415 V CA -0.923 61.421 62.300 0.073 0.000 0.908 415 V CB 1.893 33.714 31.823 -0.004 0.000 1.001 415 V HN 0.856 nan 8.190 nan 0.000 0.431 416 H N 4.376 123.439 119.070 -0.012 0.000 2.762 416 H HA 0.409 4.961 4.556 -0.006 0.000 0.310 416 H C -1.133 174.150 175.328 -0.074 0.000 1.004 416 H CA -0.582 55.461 56.048 -0.007 0.000 1.267 416 H CB 2.115 31.906 29.762 0.048 0.000 1.437 416 H HN 0.388 nan 8.280 nan 0.000 0.498 417 L N 3.361 124.584 121.223 -0.001 0.000 2.282 417 L HA 0.394 4.730 4.340 -0.005 0.000 0.288 417 L C -0.105 176.757 176.870 -0.014 0.000 1.033 417 L CA 0.034 54.860 54.840 -0.024 0.000 0.807 417 L CB 1.784 43.823 42.059 -0.033 0.000 1.209 417 L HN 0.495 nan 8.230 nan 0.000 0.423 418 T N 3.617 118.154 114.554 -0.027 0.000 2.903 418 T HA 0.617 4.964 4.350 -0.005 0.000 0.299 418 T C -1.821 172.875 174.700 -0.007 0.000 1.093 418 T CA -0.441 61.652 62.100 -0.011 0.000 1.002 418 T CB 1.131 69.988 68.868 -0.018 0.000 1.127 418 T HN 0.784 nan 8.240 nan 0.000 0.488 419 D N -0.014 120.391 120.400 0.009 0.000 2.648 419 D HA 0.255 4.892 4.640 -0.005 0.000 0.244 419 D C 1.023 177.337 176.300 0.023 0.000 1.244 419 D CA -0.159 53.850 54.000 0.016 0.000 0.772 419 D CB 2.125 42.938 40.800 0.021 0.000 1.379 419 D HN 0.607 nan 8.370 nan 0.000 0.428 420 T N -0.986 113.584 114.554 0.026 0.000 3.043 420 T HA 0.327 4.673 4.350 -0.005 0.000 0.263 420 T C 1.106 175.824 174.700 0.030 0.000 1.094 420 T CA 0.513 62.630 62.100 0.029 0.000 1.127 420 T CB 0.038 68.925 68.868 0.031 0.000 0.905 420 T HN 0.457 nan 8.240 nan 0.000 0.490 421 A N 1.558 124.397 122.820 0.032 0.000 2.425 421 A HA 0.291 4.608 4.320 -0.005 0.000 0.242 421 A C 1.166 178.767 177.584 0.029 0.000 1.077 421 A CA -0.410 51.647 52.037 0.033 0.000 0.781 421 A CB 0.258 19.282 19.000 0.039 0.000 1.020 421 A HN 0.472 nan 8.150 nan 0.000 0.494 422 E N 0.268 120.484 120.200 0.028 0.000 2.358 422 E HA -0.046 4.301 4.350 -0.005 0.000 0.195 422 E C -0.047 176.568 176.600 0.025 0.000 1.010 422 E CA 0.867 57.282 56.400 0.025 0.000 0.856 422 E CB 0.085 29.799 29.700 0.023 0.000 0.795 422 E HN 0.552 nan 8.360 nan 0.000 0.504 423 K N 0.332 120.749 120.400 0.028 0.000 2.482 423 K HA 0.412 4.729 4.320 -0.005 0.000 0.257 423 K C -0.528 176.092 176.600 0.034 0.000 0.969 423 K CA -0.754 55.551 56.287 0.030 0.000 0.842 423 K CB 2.376 34.895 32.500 0.033 0.000 1.359 423 K HN -0.135 nan 8.250 nan 0.000 0.441 424 I N 0.841 121.431 120.570 0.033 0.000 2.754 424 I HA 0.028 4.195 4.170 -0.005 0.000 0.285 424 I C 1.207 177.359 176.117 0.058 0.000 1.166 424 I CA 1.311 62.635 61.300 0.040 0.000 1.417 424 I CB 0.658 38.677 38.000 0.031 0.000 1.382 424 I HN 1.078 nan 8.210 nan 0.000 0.588 425 G N 2.860 111.702 108.800 0.070 0.000 2.705 425 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.193 425 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.193 425 G C 0.674 175.608 174.900 0.057 0.000 1.015 425 G CA 0.007 45.153 45.100 0.076 0.000 0.743 425 G HN 1.333 nan 8.290 nan 0.000 0.476 426 G N 1.207 110.049 108.800 0.070 0.000 2.614 426 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.303 426 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.303 426 G C 1.049 176.012 174.900 0.105 0.000 1.270 426 G CA 1.936 47.097 45.100 0.101 0.000 0.988 426 G HN 1.989 nan 8.290 nan 0.000 0.551 427 H N 0.618 119.726 119.070 0.063 0.000 2.489 427 H HA 0.048 4.602 4.556 -0.003 0.000 0.293 427 H C 2.619 178.004 175.328 0.095 0.000 1.066 427 H CA 1.784 57.881 56.048 0.081 0.000 1.305 427 H CB -0.254 29.563 29.762 0.091 0.000 1.386 427 H HN 0.538 nan 8.280 nan 0.000 0.551 428 L N 1.845 122.797 121.223 -0.452 0.000 2.191 428 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 428 L C 1.734 178.551 176.870 -0.088 0.000 1.103 428 L CA 1.176 55.824 54.840 -0.320 0.000 0.769 428 L CB -0.734 41.187 42.059 -0.230 0.000 0.908 428 L HN 0.160 nan 8.230 nan 0.000 0.438 429 N N -0.581 118.101 118.700 -0.031 0.000 2.166 429 N HA -0.181 4.556 4.740 -0.005 0.000 0.186 429 N C 1.744 177.253 175.510 -0.000 0.000 1.019 429 N CA 1.344 54.396 53.050 0.004 0.000 0.856 429 N CB -0.102 38.400 38.487 0.025 0.000 0.993 429 N HN 0.594 nan 8.380 nan 0.000 0.426 430 Q N 0.149 119.959 119.800 0.017 0.000 2.096 430 Q HA 0.041 4.377 4.340 -0.005 0.000 0.197 430 Q C 2.169 178.166 176.000 -0.005 0.000 0.964 430 Q CA 0.650 56.466 55.803 0.021 0.000 0.838 430 Q CB 0.072 28.849 28.738 0.065 0.000 0.906 430 Q HN 0.081 nan 8.270 nan 0.000 0.444 431 V N 1.321 121.242 119.914 0.011 0.000 2.287 431 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 431 V C 2.173 178.157 176.094 -0.183 0.000 1.053 431 V CA 1.926 64.208 62.300 -0.031 0.000 1.027 431 V CB -0.859 30.992 31.823 0.046 0.000 0.646 431 V HN 0.400 nan 8.190 nan 0.000 0.447 432 A N -0.597 122.140 122.820 -0.138 0.000 2.225 432 A HA 0.128 4.445 4.320 -0.005 0.000 0.215 432 A C 2.099 179.576 177.584 -0.179 0.000 1.164 432 A CA 1.446 53.378 52.037 -0.176 0.000 0.710 432 A CB -0.435 18.525 19.000 -0.067 0.000 0.780 432 A HN 0.591 nan 8.150 nan 0.000 0.473 433 A N -0.871 121.865 122.820 -0.140 0.000 2.267 433 A HA 0.483 4.800 4.320 -0.005 0.000 0.213 433 A C 0.796 178.292 177.584 -0.147 0.000 1.192 433 A CA -0.290 51.677 52.037 -0.117 0.000 0.851 433 A CB -0.170 18.788 19.000 -0.070 0.000 0.881 433 A HN 0.414 nan 8.150 nan 0.000 0.494 434 L N 0.731 121.836 121.223 -0.197 0.000 2.452 434 L HA 0.202 4.539 4.340 -0.005 0.000 0.267 434 L C -2.209 174.513 176.870 -0.248 0.000 1.188 434 L CA -1.882 52.832 54.840 -0.209 0.000 0.821 434 L CB 0.229 42.145 42.059 -0.239 0.000 1.102 434 L HN 0.028 nan 8.230 nan 0.000 0.470 435 P HA -0.001 nan 4.420 nan 0.000 0.260 435 P C 0.666 177.782 177.300 -0.307 0.000 1.185 435 P CA 0.948 63.918 63.100 -0.216 0.000 0.763 435 P CB 0.523 32.122 31.700 -0.169 0.000 0.776 436 G N 2.866 111.486 108.800 -0.300 0.000 2.205 436 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.261 436 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.261 436 G C 0.601 175.227 174.900 -0.456 0.000 0.980 436 G CA 0.057 44.933 45.100 -0.372 0.000 0.632 436 G HN 0.514 nan 8.290 nan 0.000 0.533 437 L N 1.342 122.243 121.223 -0.535 0.000 2.629 437 L HA 0.290 4.627 4.340 -0.005 0.000 0.230 437 L C 2.661 179.238 176.870 -0.488 0.000 1.151 437 L CA 0.500 54.872 54.840 -0.780 0.000 0.924 437 L CB -0.321 41.047 42.059 -1.151 0.000 1.137 437 L HN 0.278 nan 8.230 nan 0.000 0.457 438 G N 0.527 109.142 108.800 -0.309 0.000 2.503 438 G HA2 -0.268 3.688 3.960 -0.005 0.000 0.221 438 G HA3 -0.268 3.688 3.960 -0.005 0.000 0.221 438 G C 1.311 176.064 174.900 -0.246 0.000 1.131 438 G CA 0.589 45.563 45.100 -0.211 0.000 0.756 438 G HN 0.468 nan 8.290 nan 0.000 0.572 439 E N -0.611 119.418 120.200 -0.286 0.000 2.478 439 E HA -0.069 4.278 4.350 -0.005 0.000 0.198 439 E C 1.902 178.254 176.600 -0.414 0.000 1.046 439 E CA 0.111 56.147 56.400 -0.608 0.000 0.870 439 E CB -0.077 29.385 29.700 -0.396 0.000 0.818 439 E HN 0.642 nan 8.360 nan 0.000 0.527 440 W N 0.962 122.030 121.300 -0.386 0.000 2.519 440 W HA -0.090 4.566 4.660 -0.007 0.000 0.266 440 W C 2.591 179.020 176.519 -0.149 0.000 1.253 440 W CA 1.060 58.261 57.345 -0.239 0.000 1.274 440 W CB -0.701 28.614 29.460 -0.241 0.000 1.114 440 W HN 0.069 nan 8.180 nan 0.000 0.596 441 S N -0.875 114.840 115.700 0.024 0.000 2.442 441 S HA -0.258 4.208 4.470 -0.005 0.000 0.236 441 S C 1.651 176.381 174.600 0.217 0.000 1.007 441 S CA 1.006 59.258 58.200 0.085 0.000 0.965 441 S CB -1.008 62.221 63.200 0.049 0.000 0.773 441 S HN 0.237 nan 8.310 nan 0.000 0.504 442 Y N 1.747 122.137 120.300 0.150 0.000 2.384 442 Y HA -0.092 4.455 4.550 -0.005 0.000 0.289 442 Y C 2.672 178.668 175.900 0.160 0.000 1.152 442 Y CA 0.583 58.766 58.100 0.137 0.000 1.258 442 Y CB -1.417 37.109 38.460 0.109 0.000 0.979 442 Y HN 0.551 nan 8.280 nan 0.000 0.549 443 H N 1.485 120.679 119.070 0.206 0.000 2.353 443 H HA -0.131 4.422 4.556 -0.005 0.000 0.300 443 H C 1.952 177.390 175.328 0.184 0.000 1.090 443 H CA 2.026 58.164 56.048 0.150 0.000 1.327 443 H CB 0.418 30.214 29.762 0.057 0.000 1.383 443 H HN 0.364 nan 8.280 nan 0.000 0.508 444 R N 0.320 121.001 120.500 0.301 0.000 2.161 444 R HA 0.019 4.356 4.340 -0.005 0.000 0.213 444 R C 1.588 177.982 176.300 0.156 0.000 1.055 444 R CA 1.180 57.405 56.100 0.209 0.000 0.996 444 R CB -0.309 30.093 30.300 0.170 0.000 0.901 444 R HN 0.155 nan 8.270 nan 0.000 0.456 445 D N 0.468 120.986 120.400 0.197 0.000 2.097 445 D HA -0.185 4.452 4.640 -0.005 0.000 0.197 445 D C 1.611 177.996 176.300 0.141 0.000 0.984 445 D CA 1.349 55.449 54.000 0.167 0.000 0.826 445 D CB -0.490 40.442 40.800 0.219 0.000 0.973 445 D HN 0.300 nan 8.370 nan 0.000 0.460 446 Y N 1.610 121.938 120.300 0.047 0.000 2.128 446 Y HA -0.234 4.312 4.550 -0.006 0.000 0.284 446 Y C 2.352 178.242 175.900 -0.016 0.000 1.154 446 Y CA 1.776 59.879 58.100 0.005 0.000 1.149 446 Y CB 0.041 38.489 38.460 -0.018 0.000 0.976 446 Y HN -0.175 nan 8.280 nan 0.000 0.505 447 R N 0.100 120.564 120.500 -0.059 0.000 2.115 447 R HA -0.150 4.187 4.340 -0.005 0.000 0.230 447 R C 2.361 178.582 176.300 -0.132 0.000 1.111 447 R CA 1.469 57.475 56.100 -0.157 0.000 0.976 447 R CB -0.275 30.010 30.300 -0.025 0.000 0.870 447 R HN 0.527 nan 8.270 nan 0.000 0.445 448 E N -0.090 120.076 120.200 -0.056 0.000 2.051 448 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 448 E C 1.348 177.903 176.600 -0.075 0.000 0.991 448 E CA 1.635 58.011 56.400 -0.039 0.000 0.799 448 E CB 0.122 29.826 29.700 0.007 0.000 0.748 448 E HN 0.167 nan 8.360 nan 0.000 0.449 449 T N 1.085 115.584 114.554 -0.090 0.000 2.708 449 T HA -0.150 4.197 4.350 -0.005 0.000 0.266 449 T C 1.820 176.424 174.700 -0.160 0.000 1.037 449 T CA 1.261 63.302 62.100 -0.100 0.000 1.146 449 T CB -0.118 68.706 68.868 -0.072 0.000 0.865 449 T HN 0.176 nan 8.240 nan 0.000 0.435 450 Q N 0.334 119.961 119.800 -0.288 0.000 2.079 450 Q HA 0.085 4.422 4.340 -0.005 0.000 0.200 450 Q C 2.466 178.347 176.000 -0.198 0.000 0.974 450 Q CA 1.030 56.653 55.803 -0.300 0.000 0.840 450 Q CB -0.493 27.936 28.738 -0.514 0.000 0.898 450 Q HN 0.538 nan 8.270 nan 0.000 0.430 451 I N 0.498 120.964 120.570 -0.174 0.000 2.179 451 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 451 I C 2.215 178.273 176.117 -0.098 0.000 1.088 451 I CA 1.276 62.501 61.300 -0.125 0.000 1.357 451 I CB -0.405 37.535 38.000 -0.100 0.000 1.051 451 I HN 0.157 nan 8.210 nan 0.000 0.409 452 T N 0.500 115.003 114.554 -0.085 0.000 2.699 452 T HA -0.278 4.069 4.350 -0.005 0.000 0.268 452 T C 1.934 176.597 174.700 -0.063 0.000 1.036 452 T CA 1.767 63.829 62.100 -0.063 0.000 1.147 452 T CB -0.211 68.628 68.868 -0.048 0.000 0.862 452 T HN 0.329 nan 8.240 nan 0.000 0.446 453 K N 0.643 120.998 120.400 -0.074 0.000 2.057 453 K HA 0.022 4.339 4.320 -0.005 0.000 0.206 453 K C 2.198 178.756 176.600 -0.069 0.000 1.050 453 K CA 1.024 57.271 56.287 -0.065 0.000 0.935 453 K CB -0.260 32.198 32.500 -0.070 0.000 0.715 453 K HN 0.291 nan 8.250 nan 0.000 0.439 454 L N 1.171 122.341 121.223 -0.088 0.000 2.201 454 L HA -0.127 4.209 4.340 -0.005 0.000 0.212 454 L C 2.256 179.080 176.870 -0.076 0.000 1.105 454 L CA 0.555 55.342 54.840 -0.089 0.000 0.775 454 L CB -0.266 41.724 42.059 -0.115 0.000 0.913 454 L HN 0.216 nan 8.230 nan 0.000 0.440 455 L N -0.285 120.894 121.223 -0.073 0.000 2.083 455 L HA -0.237 4.100 4.340 -0.005 0.000 0.209 455 L C 2.541 179.377 176.870 -0.055 0.000 1.083 455 L CA 1.391 56.191 54.840 -0.067 0.000 0.752 455 L CB -0.433 41.587 42.059 -0.065 0.000 0.899 455 L HN 0.236 nan 8.230 nan 0.000 0.433 456 K N 0.126 120.497 120.400 -0.049 0.000 2.147 456 K HA -0.164 4.153 4.320 -0.005 0.000 0.205 456 K C 1.842 178.419 176.600 -0.038 0.000 1.049 456 K CA 1.097 57.360 56.287 -0.039 0.000 0.936 456 K CB -0.035 32.444 32.500 -0.034 0.000 0.722 456 K HN 0.257 nan 8.250 nan 0.000 0.446 457 K N 0.417 120.790 120.400 -0.044 0.000 2.525 457 K HA -0.007 4.310 4.320 -0.005 0.000 0.192 457 K C 0.164 176.740 176.600 -0.041 0.000 1.029 457 K CA 0.224 56.486 56.287 -0.042 0.000 1.029 457 K CB 0.059 32.530 32.500 -0.048 0.000 0.814 457 K HN 0.021 nan 8.250 nan 0.000 0.503 458 N N 0.575 119.250 118.700 -0.042 0.000 2.752 458 N HA 0.049 4.786 4.740 -0.005 0.000 0.268 458 N C -0.164 175.323 175.510 -0.039 0.000 1.190 458 N CA -0.163 52.865 53.050 -0.037 0.000 0.897 458 N CB 0.997 39.462 38.487 -0.038 0.000 1.515 458 N HN -0.305 nan 8.380 nan 0.000 0.567 459 K N 1.564 121.946 120.400 -0.030 0.000 2.442 459 K HA 0.032 4.349 4.320 -0.005 0.000 0.198 459 K C 0.680 177.262 176.600 -0.030 0.000 1.042 459 K CA 0.764 57.033 56.287 -0.030 0.000 0.958 459 K CB 0.359 32.847 32.500 -0.021 0.000 0.766 459 K HN 0.671 nan 8.250 nan 0.000 0.474 460 E N 0.384 120.573 120.200 -0.019 0.000 2.299 460 E HA 0.022 4.369 4.350 -0.005 0.000 0.193 460 E C 0.078 176.643 176.600 -0.057 0.000 0.998 460 E CA 0.004 56.408 56.400 0.007 0.000 0.851 460 E CB 0.276 30.005 29.700 0.048 0.000 0.795 460 E HN 0.019 nan 8.360 nan 0.000 0.492 461 S N 0.889 116.527 115.700 -0.103 0.000 2.585 461 S HA 0.176 4.643 4.470 -0.005 0.000 0.273 461 S C -0.091 174.329 174.600 -0.300 0.000 1.339 461 S CA -0.160 57.916 58.200 -0.206 0.000 1.028 461 S CB 1.165 64.298 63.200 -0.111 0.000 0.906 461 S HN 0.134 nan 8.310 nan 0.000 0.528 462 Q N 0.672 120.216 119.800 -0.426 0.000 2.418 462 Q HA 0.597 4.934 4.340 -0.005 0.000 0.282 462 Q C -2.190 173.713 176.000 -0.162 0.000 1.044 462 Q CA -0.775 54.852 55.803 -0.295 0.000 0.813 462 Q CB 1.489 29.998 28.738 -0.382 0.000 1.428 462 Q HN 0.499 nan 8.270 nan 0.000 0.402 463 L N 2.249 123.423 121.223 -0.081 0.000 2.349 463 L HA 0.851 5.188 4.340 -0.005 0.000 0.278 463 L C -1.716 175.150 176.870 -0.007 0.000 0.996 463 L CA -0.084 54.732 54.840 -0.040 0.000 0.825 463 L CB 1.667 43.702 42.059 -0.039 0.000 1.243 463 L HN 0.640 nan 8.230 nan 0.000 0.412 464 A N 6.819 129.649 122.820 0.016 0.000 2.483 464 A HA 0.720 5.037 4.320 -0.005 0.000 0.308 464 A C -1.111 176.490 177.584 0.028 0.000 1.291 464 A CA -0.426 51.632 52.037 0.036 0.000 0.774 464 A CB 0.182 19.229 19.000 0.078 0.000 1.134 464 A HN 0.689 nan 8.150 nan 0.000 0.471 465 L N 0.909 122.146 121.223 0.022 0.000 2.331 465 L HA 0.765 5.102 4.340 -0.005 0.000 0.268 465 L C 1.472 178.357 176.870 0.025 0.000 1.015 465 L CA -0.226 54.627 54.840 0.022 0.000 0.807 465 L CB 1.286 43.355 42.059 0.018 0.000 1.293 465 L HN 1.045 nan 8.230 nan 0.000 0.451 466 G N 0.006 108.821 108.800 0.025 0.000 2.168 466 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.257 466 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.257 466 G C 0.251 175.167 174.900 0.028 0.000 0.997 466 G CA -0.088 45.027 45.100 0.026 0.000 0.708 466 G HN 0.474 nan 8.290 nan 0.000 0.520 467 Q N -0.203 119.615 119.800 0.031 0.000 2.318 467 Q HA 0.493 4.830 4.340 -0.005 0.000 0.222 467 Q C 0.756 176.776 176.000 0.033 0.000 1.003 467 Q CA -0.162 55.662 55.803 0.036 0.000 0.936 467 Q CB 0.782 29.546 28.738 0.043 0.000 1.204 467 Q HN 0.665 nan 8.270 nan 0.000 0.524 468 K N 0.106 120.527 120.400 0.035 0.000 2.202 468 K HA 0.359 4.676 4.320 -0.005 0.000 0.264 468 K C -2.466 174.154 176.600 0.033 0.000 1.010 468 K CA -1.263 55.043 56.287 0.032 0.000 0.940 468 K CB -0.362 32.157 32.500 0.031 0.000 0.983 468 K HN 0.120 nan 8.250 nan 0.000 0.475 469 P HA -0.071 nan 4.420 nan 0.000 0.261 469 P C -0.603 176.714 177.300 0.028 0.000 1.173 469 P CA 0.325 63.443 63.100 0.029 0.000 0.760 469 P CB 0.302 32.020 31.700 0.031 0.000 0.783 470 M N 2.569 122.182 119.600 0.022 0.000 2.239 470 M HA 0.112 4.589 4.480 -0.005 0.000 0.348 470 M C 0.962 177.275 176.300 0.021 0.000 1.239 470 M CA 0.687 55.998 55.300 0.017 0.000 1.114 470 M CB 0.008 32.602 32.600 -0.009 0.000 1.641 470 M HN 0.417 nan 8.290 nan 0.000 0.453 471 T N -0.754 113.815 114.554 0.024 0.000 2.938 471 T HA 0.711 5.057 4.350 -0.005 0.000 0.285 471 T C 1.057 175.769 174.700 0.019 0.000 1.028 471 T CA -0.389 61.726 62.100 0.024 0.000 1.005 471 T CB 1.411 70.294 68.868 0.026 0.000 1.157 471 T HN 0.588 nan 8.240 nan 0.000 0.550 472 A N 0.481 123.313 122.820 0.020 0.000 1.902 472 A HA -0.061 4.255 4.320 -0.005 0.000 0.217 472 A C 1.991 179.586 177.584 0.018 0.000 1.181 472 A CA 1.685 53.731 52.037 0.017 0.000 0.623 472 A CB -1.105 17.910 19.000 0.024 0.000 0.818 472 A HN 0.909 nan 8.150 nan 0.000 0.443 473 D N 0.188 120.602 120.400 0.023 0.000 2.117 473 D HA -0.132 4.504 4.640 -0.005 0.000 0.197 473 D C 1.303 177.621 176.300 0.031 0.000 0.987 473 D CA 1.393 55.408 54.000 0.025 0.000 0.829 473 D CB -0.369 40.444 40.800 0.023 0.000 0.961 473 D HN 0.374 nan 8.370 nan 0.000 0.460 474 D N 0.336 120.758 120.400 0.037 0.000 2.123 474 D HA -0.114 4.523 4.640 -0.005 0.000 0.196 474 D C 2.319 178.668 176.300 0.081 0.000 0.992 474 D CA 0.507 54.545 54.000 0.064 0.000 0.833 474 D CB -0.240 40.600 40.800 0.067 0.000 0.954 474 D HN 0.085 nan 8.370 nan 0.000 0.455 475 V N 1.099 121.028 119.914 0.024 0.000 2.307 475 V HA -0.195 3.922 4.120 -0.005 0.000 0.245 475 V C 2.695 178.779 176.094 -0.016 0.000 1.045 475 V CA 1.023 63.309 62.300 -0.023 0.000 1.024 475 V CB -0.461 31.310 31.823 -0.086 0.000 0.651 475 V HN 0.187 nan 8.190 nan 0.000 0.449 476 L N -0.456 120.759 121.223 -0.014 0.000 2.079 476 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 476 L C 2.399 179.276 176.870 0.012 0.000 1.081 476 L CA 1.692 56.527 54.840 -0.009 0.000 0.752 476 L CB -0.422 41.653 42.059 0.027 0.000 0.896 476 L HN 0.404 nan 8.230 nan 0.000 0.433 477 Q N -2.170 117.648 119.800 0.030 0.000 2.319 477 Q HA -0.069 4.268 4.340 -0.005 0.000 0.202 477 Q C 1.515 177.525 176.000 0.016 0.000 0.896 477 Q CA 0.026 55.839 55.803 0.017 0.000 0.942 477 Q CB 0.200 28.942 28.738 0.008 0.000 1.083 477 Q HN 0.406 nan 8.270 nan 0.000 0.510 478 Y N 0.597 120.852 120.300 -0.074 0.000 2.274 478 Y HA -0.146 4.401 4.550 -0.005 0.000 0.290 478 Y C 1.610 177.439 175.900 -0.119 0.000 1.145 478 Y CA 1.966 60.008 58.100 -0.097 0.000 1.203 478 Y CB 0.131 38.522 38.460 -0.115 0.000 0.984 478 Y HN 0.245 nan 8.280 nan 0.000 0.533 479 G N -0.850 107.965 108.800 0.025 0.000 2.144 479 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.218 479 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.218 479 G C 0.129 175.029 174.900 0.001 0.000 0.988 479 G CA -0.008 45.071 45.100 -0.034 0.000 0.659 479 G HN 0.749 nan 8.290 nan 0.000 0.522 480 A N -0.100 122.757 122.820 0.062 0.000 2.302 480 A HA 0.653 4.970 4.320 -0.005 0.000 0.285 480 A C 1.115 178.685 177.584 -0.023 0.000 1.105 480 A CA 0.463 52.510 52.037 0.016 0.000 0.816 480 A CB 0.520 19.514 19.000 -0.011 0.000 1.067 480 A HN 0.138 nan 8.150 nan 0.000 0.489 481 D N 0.397 120.791 120.400 -0.010 0.000 2.162 481 D HA 0.012 4.649 4.640 -0.005 0.000 0.203 481 D C 0.112 176.380 176.300 -0.052 0.000 0.967 481 D CA 1.376 55.370 54.000 -0.011 0.000 0.840 481 D CB 0.263 41.081 40.800 0.030 0.000 0.972 481 D HN 0.502 nan 8.370 nan 0.000 0.482 482 K N 0.187 120.545 120.400 -0.069 0.000 2.426 482 K HA 0.526 4.843 4.320 -0.005 0.000 0.251 482 K C -1.183 175.315 176.600 -0.171 0.000 0.941 482 K CA -0.605 55.605 56.287 -0.128 0.000 0.808 482 K CB 3.580 36.071 32.500 -0.015 0.000 1.265 482 K HN -0.273 nan 8.250 nan 0.000 0.432 483 V N 3.349 123.095 119.914 -0.279 0.000 2.680 483 V HA 0.518 4.635 4.120 -0.005 0.000 0.309 483 V C -0.614 175.368 176.094 -0.188 0.000 1.052 483 V CA -0.831 61.323 62.300 -0.243 0.000 0.908 483 V CB 1.785 33.423 31.823 -0.309 0.000 1.001 483 V HN 0.635 nan 8.190 nan 0.000 0.431 484 I N 5.038 125.550 120.570 -0.097 0.000 2.410 484 I HA 0.414 4.581 4.170 -0.005 0.000 0.286 484 I C -0.873 175.228 176.117 -0.028 0.000 1.009 484 I CA -0.525 60.762 61.300 -0.021 0.000 1.111 484 I CB 1.737 39.735 38.000 -0.003 0.000 1.262 484 I HN 0.346 nan 8.210 nan 0.000 0.443 485 I N 5.872 126.446 120.570 0.007 0.000 2.312 485 I HA 0.314 4.481 4.170 -0.005 0.000 0.291 485 I C 0.754 176.857 176.117 -0.023 0.000 1.031 485 I CA -0.072 61.240 61.300 0.019 0.000 1.293 485 I CB 1.106 39.183 38.000 0.130 0.000 1.403 485 I HN 0.636 nan 8.210 nan 0.000 0.484 486 A N 4.088 126.897 122.820 -0.017 0.000 3.129 486 A HA 0.279 4.596 4.320 -0.005 0.000 0.282 486 A C 1.060 178.641 177.584 -0.005 0.000 0.948 486 A CA -0.287 51.739 52.037 -0.019 0.000 1.027 486 A CB -0.402 18.592 19.000 -0.010 0.000 1.123 486 A HN 0.713 nan 8.150 nan 0.000 0.485 487 T N -2.707 111.845 114.554 -0.003 0.000 3.160 487 T HA 0.415 4.762 4.350 -0.005 0.000 0.257 487 T C 1.276 175.973 174.700 -0.005 0.000 1.147 487 T CA 0.932 63.036 62.100 0.008 0.000 1.064 487 T CB -0.480 68.404 68.868 0.027 0.000 0.949 487 T HN 2.031 nan 8.240 nan 0.000 0.526 488 G N 0.973 109.758 108.800 -0.026 0.000 2.642 488 G HA2 0.290 4.247 3.960 -0.005 0.000 0.231 488 G HA3 0.290 4.247 3.960 -0.005 0.000 0.231 488 G C -0.241 174.588 174.900 -0.118 0.000 1.338 488 G CA -0.402 44.660 45.100 -0.062 0.000 0.883 488 G HN 1.462 nan 8.290 nan 0.000 0.570 489 A N -0.747 121.957 122.820 -0.193 0.000 2.594 489 A HA 0.957 5.274 4.320 -0.005 0.000 0.291 489 A C -0.168 177.208 177.584 -0.346 0.000 1.105 489 A CA -0.220 51.638 52.037 -0.298 0.000 0.694 489 A CB 1.653 20.435 19.000 -0.364 0.000 1.291 489 A HN 1.094 nan 8.150 nan 0.000 0.410 490 R N -0.657 119.526 120.500 -0.528 0.000 2.808 490 R HA 0.386 4.723 4.340 -0.005 0.000 0.272 490 R C -1.650 174.342 176.300 -0.514 0.000 0.995 490 R CA -0.469 55.397 56.100 -0.390 0.000 0.917 490 R CB 1.346 31.516 30.300 -0.217 0.000 1.217 490 R HN 0.733 nan 8.270 nan 0.000 0.471 491 W N 1.361 122.557 121.300 -0.174 0.000 2.190 491 W HA 0.158 4.812 4.660 -0.010 0.000 0.330 491 W C 0.591 177.138 176.519 0.045 0.000 1.299 491 W CA 0.065 57.362 57.345 -0.080 0.000 1.215 491 W CB 0.307 29.736 29.460 -0.051 0.000 1.147 491 W HN 0.274 nan 8.180 nan 0.000 0.563 492 N N 1.022 119.917 118.700 0.325 0.000 2.454 492 N HA -0.012 4.725 4.740 -0.005 0.000 0.254 492 N C 1.020 176.674 175.510 0.238 0.000 1.228 492 N CA 0.578 53.824 53.050 0.328 0.000 0.900 492 N CB 0.782 39.418 38.487 0.248 0.000 1.089 492 N HN 0.492 nan 8.380 nan 0.000 0.449 493 T N -3.420 111.241 114.554 0.178 0.000 3.023 493 T HA 0.034 4.381 4.350 -0.005 0.000 0.253 493 T C 0.370 175.116 174.700 0.076 0.000 1.038 493 T CA -0.132 62.038 62.100 0.117 0.000 0.962 493 T CB 0.056 68.987 68.868 0.104 0.000 1.018 493 T HN 0.489 nan 8.240 nan 0.000 0.521 494 D N 0.321 120.763 120.400 0.071 0.000 2.501 494 D HA 0.318 4.955 4.640 -0.005 0.000 0.224 494 D C 1.535 177.872 176.300 0.061 0.000 1.202 494 D CA 0.090 54.121 54.000 0.052 0.000 0.829 494 D CB -0.284 40.536 40.800 0.033 0.000 1.023 494 D HN 0.451 nan 8.370 nan 0.000 0.499 495 G N 0.220 109.067 108.800 0.078 0.000 2.205 495 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.261 495 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.261 495 G C 0.538 175.521 174.900 0.138 0.000 0.980 495 G CA 0.305 45.459 45.100 0.090 0.000 0.632 495 G HN 0.440 nan 8.290 nan 0.000 0.533 496 T N 1.470 116.097 114.554 0.121 0.000 2.891 496 T HA 0.391 4.738 4.350 -0.005 0.000 0.296 496 T C 0.459 175.249 174.700 0.151 0.000 1.025 496 T CA 1.167 63.342 62.100 0.125 0.000 1.149 496 T CB 0.352 69.279 68.868 0.097 0.000 1.007 496 T HN 1.173 nan 8.240 nan 0.000 0.528 497 N N -0.048 118.734 118.700 0.136 0.000 2.610 497 N HA 0.324 5.060 4.740 -0.005 0.000 0.264 497 N C 1.047 176.555 175.510 -0.003 0.000 1.348 497 N CA -0.857 52.247 53.050 0.089 0.000 0.819 497 N CB 0.344 38.903 38.487 0.120 0.000 1.521 497 N HN 0.520 nan 8.380 nan 0.000 0.497 498 C N -0.902 118.368 119.300 -0.050 0.000 2.419 498 C HA 0.128 4.585 4.460 -0.005 0.000 0.283 498 C C 1.894 176.642 174.990 -0.403 0.000 1.373 498 C CA 0.113 59.083 59.018 -0.081 0.000 1.781 498 C CB -1.692 26.039 27.740 -0.014 0.000 1.886 498 C HN 0.686 nan 8.230 nan 0.000 0.520 499 L N 2.367 123.334 121.223 -0.426 0.000 2.044 499 L HA -0.014 4.323 4.340 -0.005 0.000 0.205 499 L C 3.028 179.637 176.870 -0.436 0.000 1.075 499 L CA 2.605 57.174 54.840 -0.452 0.000 0.747 499 L CB -0.979 40.738 42.059 -0.570 0.000 0.903 499 L HN 0.645 nan 8.230 nan 0.000 0.435 500 T N -6.783 107.570 114.554 -0.335 0.000 2.990 500 T HA 0.049 4.396 4.350 -0.005 0.000 0.249 500 T C 0.653 175.264 174.700 -0.149 0.000 1.039 500 T CA 0.212 62.198 62.100 -0.190 0.000 1.036 500 T CB -0.033 68.837 68.868 0.004 0.000 0.994 500 T HN 0.306 nan 8.240 nan 0.000 0.489 501 H N 0.828 119.911 119.070 0.021 0.000 3.080 501 H HA -0.086 4.465 4.556 -0.009 0.000 0.254 501 H C -0.957 174.390 175.328 0.032 0.000 1.179 501 H CA 1.185 57.246 56.048 0.021 0.000 1.144 501 H CB -2.023 27.745 29.762 0.011 0.000 1.261 501 H HN 0.496 nan 8.280 nan 0.000 0.333 502 D N -0.494 119.979 120.400 0.121 0.000 2.523 502 D HA 0.420 5.057 4.640 -0.005 0.000 0.236 502 D C -2.217 174.137 176.300 0.091 0.000 1.094 502 D CA -1.685 52.371 54.000 0.093 0.000 0.942 502 D CB 1.935 42.781 40.800 0.075 0.000 1.447 502 D HN -0.078 nan 8.370 nan 0.000 0.479 503 P HA 0.294 nan 4.420 nan 0.000 0.274 503 P C -0.410 176.932 177.300 0.070 0.000 1.256 503 P CA -0.210 62.930 63.100 0.067 0.000 0.795 503 P CB 0.792 32.519 31.700 0.045 0.000 1.038 504 I N 2.073 122.679 120.570 0.061 0.000 2.336 504 I HA 0.270 4.437 4.170 -0.005 0.000 0.292 504 I C -2.157 173.980 176.117 0.034 0.000 0.991 504 I CA -2.700 58.626 61.300 0.043 0.000 1.227 504 I CB 1.533 39.535 38.000 0.004 0.000 1.366 504 I HN 0.121 nan 8.210 nan 0.000 0.466 505 P HA 0.046 nan 4.420 nan 0.000 0.261 505 P C 0.755 178.087 177.300 0.052 0.000 1.183 505 P CA 0.749 63.874 63.100 0.040 0.000 0.761 505 P CB 0.509 32.231 31.700 0.038 0.000 0.785 506 G N 2.267 111.100 108.800 0.056 0.000 2.175 506 G HA2 -0.168 3.788 3.960 -0.005 0.000 0.244 506 G HA3 -0.168 3.788 3.960 -0.005 0.000 0.244 506 G C 0.356 175.295 174.900 0.065 0.000 0.982 506 G CA -0.070 45.073 45.100 0.071 0.000 0.641 506 G HN 0.842 nan 8.290 nan 0.000 0.527 507 A N 0.255 123.103 122.820 0.046 0.000 2.320 507 A HA 0.611 4.928 4.320 -0.005 0.000 0.287 507 A C -0.071 177.536 177.584 0.039 0.000 1.181 507 A CA 0.600 52.658 52.037 0.035 0.000 0.831 507 A CB 0.759 19.772 19.000 0.022 0.000 1.102 507 A HN 0.681 nan 8.150 nan 0.000 0.513 508 D N 1.806 122.230 120.400 0.039 0.000 2.300 508 D HA 0.309 4.946 4.640 -0.005 0.000 0.218 508 D C 0.378 176.701 176.300 0.038 0.000 1.326 508 D CA 0.244 54.269 54.000 0.040 0.000 0.942 508 D CB 0.960 41.785 40.800 0.042 0.000 1.495 508 D HN 0.455 nan 8.370 nan 0.000 0.545 509 A N 2.270 125.113 122.820 0.038 0.000 2.248 509 A HA -0.027 4.290 4.320 -0.005 0.000 0.210 509 A C 1.765 179.369 177.584 0.034 0.000 1.174 509 A CA 1.435 53.492 52.037 0.033 0.000 0.750 509 A CB -0.259 18.766 19.000 0.041 0.000 0.780 509 A HN 0.497 nan 8.150 nan 0.000 0.478 510 S N -0.817 114.905 115.700 0.037 0.000 2.528 510 S HA 0.245 4.712 4.470 -0.005 0.000 0.219 510 S C 0.618 175.239 174.600 0.034 0.000 0.985 510 S CA -0.338 57.882 58.200 0.034 0.000 0.914 510 S CB -0.517 62.703 63.200 0.033 0.000 0.776 510 S HN 0.396 nan 8.310 nan 0.000 0.526 511 L N 2.494 123.741 121.223 0.039 0.000 2.467 511 L HA 0.222 4.559 4.340 -0.005 0.000 0.270 511 L C -0.884 176.013 176.870 0.046 0.000 1.205 511 L CA -1.674 53.193 54.840 0.045 0.000 0.828 511 L CB 0.269 42.363 42.059 0.059 0.000 1.101 511 L HN 0.056 nan 8.230 nan 0.000 0.479 512 P HA -0.158 nan 4.420 nan 0.000 0.220 512 P C 0.349 177.685 177.300 0.061 0.000 1.148 512 P CA 1.164 64.291 63.100 0.044 0.000 0.803 512 P CB 0.056 31.778 31.700 0.036 0.000 0.782 513 D N -1.757 118.698 120.400 0.093 0.000 2.340 513 D HA 0.036 4.672 4.640 -0.005 0.000 0.217 513 D C 0.437 176.820 176.300 0.138 0.000 1.081 513 D CA 0.011 54.102 54.000 0.151 0.000 0.842 513 D CB -0.239 40.701 40.800 0.233 0.000 0.934 513 D HN 0.225 nan 8.370 nan 0.000 0.511 514 Q N -0.184 119.654 119.800 0.064 0.000 2.377 514 Q HA 0.707 5.044 4.340 -0.005 0.000 0.271 514 Q C -1.109 174.881 176.000 -0.017 0.000 1.077 514 Q CA -0.909 54.893 55.803 -0.002 0.000 0.820 514 Q CB 2.682 31.424 28.738 0.006 0.000 1.347 514 Q HN 0.033 nan 8.270 nan 0.000 0.444 515 L N 0.168 121.359 121.223 -0.055 0.000 2.415 515 L HA 0.595 4.932 4.340 -0.005 0.000 0.256 515 L C -0.220 176.610 176.870 -0.066 0.000 1.010 515 L CA -0.661 54.148 54.840 -0.052 0.000 0.826 515 L CB 2.410 44.425 42.059 -0.073 0.000 1.405 515 L HN 0.744 nan 8.230 nan 0.000 0.410 516 T N -3.121 111.404 114.554 -0.048 0.000 2.949 516 T HA 0.524 4.871 4.350 -0.005 0.000 0.287 516 T C -2.338 172.283 174.700 -0.133 0.000 1.034 516 T CA -2.031 60.036 62.100 -0.055 0.000 1.018 516 T CB 1.899 70.790 68.868 0.039 0.000 1.135 516 T HN 0.283 nan 8.240 nan 0.000 0.532 517 P HA -0.043 nan 4.420 nan 0.000 0.216 517 P C 1.147 178.355 177.300 -0.153 0.000 1.150 517 P CA 1.046 63.941 63.100 -0.342 0.000 0.837 517 P CB 0.058 31.290 31.700 -0.780 0.000 0.786 518 E N -0.531 119.641 120.200 -0.046 0.000 2.077 518 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 518 E C 2.153 178.751 176.600 -0.003 0.000 0.989 518 E CA 1.162 57.574 56.400 0.020 0.000 0.800 518 E CB -0.687 29.062 29.700 0.082 0.000 0.746 518 E HN 0.367 nan 8.360 nan 0.000 0.452 519 Q N -0.008 119.785 119.800 -0.012 0.000 2.124 519 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 519 Q C 2.230 178.209 176.000 -0.036 0.000 0.977 519 Q CA 1.258 57.052 55.803 -0.015 0.000 0.850 519 Q CB 0.023 28.754 28.738 -0.012 0.000 0.901 519 Q HN 0.167 nan 8.270 nan 0.000 0.429 520 V N 0.620 120.493 119.914 -0.068 0.000 2.358 520 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 520 V C 2.094 178.148 176.094 -0.067 0.000 1.047 520 V CA 1.645 63.894 62.300 -0.085 0.000 1.035 520 V CB -0.384 31.361 31.823 -0.130 0.000 0.658 520 V HN 0.420 nan 8.190 nan 0.000 0.452 521 M N -0.479 119.085 119.600 -0.060 0.000 2.229 521 M HA -0.136 4.341 4.480 -0.005 0.000 0.264 521 M C 1.832 178.119 176.300 -0.022 0.000 1.063 521 M CA 1.430 56.705 55.300 -0.043 0.000 1.114 521 M CB -0.527 32.054 32.600 -0.032 0.000 1.387 521 M HN 0.286 nan 8.290 nan 0.000 0.420 522 D N 0.265 120.658 120.400 -0.012 0.000 2.219 522 D HA -0.051 4.586 4.640 -0.005 0.000 0.205 522 D C 1.556 177.854 176.300 -0.004 0.000 0.970 522 D CA 1.508 55.507 54.000 -0.001 0.000 0.851 522 D CB -0.251 40.554 40.800 0.008 0.000 0.943 522 D HN 0.529 nan 8.370 nan 0.000 0.488 523 G N 0.502 109.295 108.800 -0.011 0.000 2.153 523 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.252 523 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.252 523 G C 1.292 176.192 174.900 0.001 0.000 0.994 523 G CA 0.714 45.809 45.100 -0.007 0.000 0.698 523 G HN 0.218 nan 8.290 nan 0.000 0.521 524 K N 0.016 120.418 120.400 0.003 0.000 2.121 524 K HA 0.124 4.441 4.320 -0.005 0.000 0.203 524 K C 1.443 178.049 176.600 0.009 0.000 1.041 524 K CA 0.532 56.824 56.287 0.008 0.000 0.969 524 K CB -0.080 32.426 32.500 0.010 0.000 0.799 524 K HN 0.467 nan 8.250 nan 0.000 0.456 525 K N 2.129 122.532 120.400 0.007 0.000 2.401 525 K HA -0.030 4.287 4.320 -0.005 0.000 0.278 525 K C -0.311 176.296 176.600 0.011 0.000 1.018 525 K CA 0.034 56.326 56.287 0.009 0.000 0.981 525 K CB 0.579 33.082 32.500 0.005 0.000 0.933 525 K HN -0.300 nan 8.250 nan 0.000 0.477 526 K N 3.464 123.876 120.400 0.020 0.000 2.350 526 K HA 0.194 4.511 4.320 -0.005 0.000 0.279 526 K C -0.634 175.988 176.600 0.036 0.000 1.027 526 K CA 0.228 56.534 56.287 0.033 0.000 0.969 526 K CB 0.434 32.955 32.500 0.035 0.000 0.954 526 K HN 0.428 nan 8.250 nan 0.000 0.474 527 I N 3.139 123.745 120.570 0.061 0.000 2.418 527 I HA 0.317 4.484 4.170 -0.005 0.000 0.287 527 I C 0.821 177.044 176.117 0.177 0.000 1.008 527 I CA -0.967 60.366 61.300 0.055 0.000 1.104 527 I CB 1.960 39.913 38.000 -0.077 0.000 1.264 527 I HN 0.667 nan 8.210 nan 0.000 0.438 528 G N 3.671 112.553 108.800 0.138 0.000 2.653 528 G HA2 0.080 4.037 3.960 -0.005 0.000 0.265 528 G HA3 0.080 4.037 3.960 -0.005 0.000 0.265 528 G C 0.706 175.762 174.900 0.260 0.000 1.237 528 G CA -0.156 45.038 45.100 0.157 0.000 0.946 528 G HN 0.642 nan 8.290 nan 0.000 0.522 529 K N -0.294 120.199 120.400 0.156 0.000 1.985 529 K HA -0.048 4.268 4.320 -0.005 0.000 0.210 529 K C 1.342 178.047 176.600 0.176 0.000 1.047 529 K CA 1.050 57.413 56.287 0.128 0.000 0.932 529 K CB -0.175 32.344 32.500 0.033 0.000 0.716 529 K HN 0.427 nan 8.250 nan 0.000 0.439 530 R N 0.811 121.387 120.500 0.128 0.000 2.210 530 R HA 0.256 4.593 4.340 -0.005 0.000 0.338 530 R C -1.047 175.332 176.300 0.132 0.000 1.062 530 R CA -0.413 55.757 56.100 0.116 0.000 0.902 530 R CB 1.290 31.648 30.300 0.097 0.000 1.050 530 R HN -0.056 nan 8.270 nan 0.000 0.461 531 V N 4.282 124.248 119.914 0.086 0.000 2.435 531 V HA 0.337 4.454 4.120 -0.005 0.000 0.290 531 V C -0.023 176.058 176.094 -0.020 0.000 1.030 531 V CA -0.810 61.498 62.300 0.013 0.000 0.881 531 V CB 2.043 33.822 31.823 -0.074 0.000 0.983 531 V HN 0.407 nan 8.190 nan 0.000 0.445 532 V N 6.043 125.905 119.914 -0.086 0.000 2.448 532 V HA 0.501 4.618 4.120 -0.005 0.000 0.295 532 V C -0.213 175.768 176.094 -0.188 0.000 1.025 532 V CA -0.429 61.797 62.300 -0.123 0.000 0.859 532 V CB 1.864 33.600 31.823 -0.146 0.000 0.988 532 V HN 0.667 nan 8.190 nan 0.000 0.431 533 I N 5.639 126.123 120.570 -0.144 0.000 2.312 533 I HA 0.333 4.500 4.170 -0.005 0.000 0.290 533 I C -0.617 175.422 176.117 -0.130 0.000 1.008 533 I CA -0.620 60.590 61.300 -0.150 0.000 1.226 533 I CB 1.610 39.533 38.000 -0.128 0.000 1.371 533 I HN 0.392 nan 8.210 nan 0.000 0.468 534 L N 7.737 128.875 121.223 -0.142 0.000 2.255 534 L HA 0.418 4.755 4.340 -0.005 0.000 0.289 534 L C -0.466 176.395 176.870 -0.014 0.000 1.046 534 L CA 0.170 54.946 54.840 -0.105 0.000 0.816 534 L CB 0.616 42.571 42.059 -0.175 0.000 1.197 534 L HN 0.531 nan 8.230 nan 0.000 0.427 535 N N 3.730 122.460 118.700 0.050 0.000 2.361 535 N HA 0.771 5.508 4.740 -0.005 0.000 0.302 535 N C -0.367 175.240 175.510 0.161 0.000 1.074 535 N CA 0.116 53.214 53.050 0.081 0.000 0.850 535 N CB 2.075 40.580 38.487 0.029 0.000 1.228 535 N HN 0.619 nan 8.380 nan 0.000 0.491 536 A N 2.164 125.064 122.820 0.133 0.000 2.596 536 A HA 0.210 4.527 4.320 -0.005 0.000 0.276 536 A C -0.623 177.001 177.584 0.066 0.000 0.962 536 A CA -0.371 51.696 52.037 0.049 0.000 1.010 536 A CB -0.427 18.583 19.000 0.017 0.000 1.220 536 A HN 0.709 nan 8.150 nan 0.000 0.549 537 D N -0.344 120.125 120.400 0.114 0.000 2.362 537 D HA 0.460 5.097 4.640 -0.005 0.000 0.247 537 D C 1.036 177.421 176.300 0.141 0.000 1.050 537 D CA 0.404 54.492 54.000 0.147 0.000 0.839 537 D CB 1.622 42.574 40.800 0.253 0.000 1.283 537 D HN 0.036 nan 8.370 nan 0.000 0.477 538 T N 0.323 114.978 114.554 0.170 0.000 3.163 538 T HA 0.135 4.482 4.350 -0.005 0.000 0.252 538 T C 0.615 175.511 174.700 0.327 0.000 1.056 538 T CA -0.178 62.055 62.100 0.222 0.000 0.947 538 T CB -0.503 68.505 68.868 0.233 0.000 1.016 538 T HN 0.490 nan 8.240 nan 0.000 0.554 539 Y N 0.441 120.819 120.300 0.131 0.000 3.248 539 Y HA 0.417 4.964 4.550 -0.006 0.000 0.373 539 Y C 1.320 177.309 175.900 0.149 0.000 1.239 539 Y CA -1.263 56.951 58.100 0.190 0.000 1.021 539 Y CB 0.634 39.175 38.460 0.135 0.000 1.195 539 Y HN 0.100 nan 8.280 nan 0.000 0.890 540 F N -0.655 119.360 119.950 0.109 0.000 2.569 540 F HA 0.074 4.599 4.527 -0.003 0.000 0.295 540 F C 1.809 177.544 175.800 -0.107 0.000 1.115 540 F CA 0.346 58.303 58.000 -0.072 0.000 1.450 540 F CB -0.571 38.231 39.000 -0.329 0.000 1.107 540 F HN 0.277 nan 8.300 nan 0.000 0.563 541 M N 2.435 121.629 119.600 -0.676 0.000 2.082 541 M HA -0.101 4.376 4.480 -0.005 0.000 0.258 541 M C 2.420 178.547 176.300 -0.287 0.000 1.071 541 M CA 2.191 57.201 55.300 -0.483 0.000 1.103 541 M CB -1.052 31.134 32.600 -0.690 0.000 1.307 541 M HN 0.290 nan 8.290 nan 0.000 0.409 542 A N -0.218 122.468 122.820 -0.224 0.000 1.877 542 A HA -0.093 4.223 4.320 -0.005 0.000 0.216 542 A C -0.165 177.358 177.584 -0.101 0.000 1.186 542 A CA 1.844 53.787 52.037 -0.157 0.000 0.620 542 A CB -2.275 16.669 19.000 -0.094 0.000 0.822 542 A HN 0.483 nan 8.150 nan 0.000 0.443 543 P HA -0.074 nan 4.420 nan 0.000 0.216 543 P C 1.688 178.954 177.300 -0.057 0.000 1.153 543 P CA 1.765 64.844 63.100 -0.035 0.000 0.848 543 P CB -0.091 31.614 31.700 0.008 0.000 0.787 544 S N -0.504 115.163 115.700 -0.056 0.000 2.355 544 S HA -0.081 4.386 4.470 -0.005 0.000 0.222 544 S C 1.874 176.409 174.600 -0.109 0.000 1.031 544 S CA 1.066 59.215 58.200 -0.085 0.000 0.993 544 S CB -1.179 61.989 63.200 -0.053 0.000 0.859 544 S HN 0.107 nan 8.310 nan 0.000 0.453 545 L N 1.147 122.293 121.223 -0.129 0.000 2.083 545 L HA -0.120 4.216 4.340 -0.005 0.000 0.209 545 L C 2.807 179.604 176.870 -0.122 0.000 1.083 545 L CA 1.097 55.849 54.840 -0.146 0.000 0.752 545 L CB -0.739 41.203 42.059 -0.196 0.000 0.899 545 L HN 0.332 nan 8.230 nan 0.000 0.433 546 A N -0.046 122.711 122.820 -0.106 0.000 1.902 546 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 546 A C 2.270 179.816 177.584 -0.064 0.000 1.181 546 A CA 1.944 53.933 52.037 -0.081 0.000 0.623 546 A CB -0.517 18.444 19.000 -0.065 0.000 0.818 546 A HN 0.485 nan 8.150 nan 0.000 0.443 547 E N -0.095 120.064 120.200 -0.069 0.000 2.051 547 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 547 E C 2.112 178.677 176.600 -0.059 0.000 0.991 547 E CA 1.553 57.915 56.400 -0.063 0.000 0.799 547 E CB -0.186 29.467 29.700 -0.078 0.000 0.748 547 E HN 0.606 nan 8.360 nan 0.000 0.449 548 K N 0.405 120.760 120.400 -0.075 0.000 2.032 548 K HA -0.179 4.137 4.320 -0.005 0.000 0.209 548 K C 2.248 178.828 176.600 -0.033 0.000 1.048 548 K CA 1.588 57.835 56.287 -0.066 0.000 0.927 548 K CB -0.150 32.297 32.500 -0.088 0.000 0.712 548 K HN 0.214 nan 8.250 nan 0.000 0.441 549 L N 0.144 121.338 121.223 -0.048 0.000 2.156 549 L HA -0.068 4.269 4.340 -0.005 0.000 0.208 549 L C 2.630 179.558 176.870 0.097 0.000 1.095 549 L CA 0.883 55.715 54.840 -0.014 0.000 0.770 549 L CB -0.439 41.525 42.059 -0.159 0.000 0.914 549 L HN 0.281 nan 8.230 nan 0.000 0.439 550 A N 0.499 123.341 122.820 0.037 0.000 1.898 550 A HA -0.192 4.125 4.320 -0.005 0.000 0.216 550 A C 2.431 180.039 177.584 0.040 0.000 1.181 550 A CA 2.089 54.155 52.037 0.047 0.000 0.620 550 A CB -0.983 18.024 19.000 0.010 0.000 0.819 550 A HN 0.488 nan 8.150 nan 0.000 0.442 551 T N -2.208 112.356 114.554 0.016 0.000 2.929 551 T HA 0.129 4.476 4.350 -0.005 0.000 0.271 551 T C 1.485 176.195 174.700 0.016 0.000 1.085 551 T CA 1.291 63.394 62.100 0.005 0.000 1.125 551 T CB -0.352 68.508 68.868 -0.014 0.000 0.874 551 T HN 0.574 nan 8.240 nan 0.000 0.494 552 A N 0.474 123.325 122.820 0.052 0.000 2.302 552 A HA 0.634 4.951 4.320 -0.005 0.000 0.219 552 A C 1.958 179.533 177.584 -0.016 0.000 1.243 552 A CA 0.395 52.464 52.037 0.054 0.000 0.856 552 A CB -1.059 18.022 19.000 0.136 0.000 0.893 552 A HN 1.248 nan 8.150 nan 0.000 0.491 553 G N -1.220 107.570 108.800 -0.017 0.000 2.175 553 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.244 553 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.244 553 G C 0.162 174.987 174.900 -0.125 0.000 0.982 553 G CA 0.220 45.267 45.100 -0.089 0.000 0.641 553 G HN 0.690 nan 8.290 nan 0.000 0.527 554 H N 0.899 119.965 119.070 -0.007 0.000 2.551 554 H HA 0.372 4.925 4.556 -0.004 0.000 0.358 554 H C 0.042 175.370 175.328 -0.000 0.000 1.151 554 H CA 0.126 56.172 56.048 -0.004 0.000 1.374 554 H CB 0.807 30.564 29.762 -0.010 0.000 1.473 554 H HN 0.394 nan 8.280 nan 0.000 0.574 555 E N 1.718 121.996 120.200 0.130 0.000 2.089 555 E HA 0.256 4.603 4.350 -0.005 0.000 0.284 555 E C -0.762 175.881 176.600 0.071 0.000 1.023 555 E CA -0.466 55.979 56.400 0.075 0.000 0.819 555 E CB 1.175 30.905 29.700 0.049 0.000 1.076 555 E HN 0.181 nan 8.360 nan 0.000 0.396 556 V N 3.324 123.267 119.914 0.049 0.000 2.435 556 V HA 0.362 4.479 4.120 -0.005 0.000 0.290 556 V C 0.059 176.156 176.094 0.005 0.000 1.030 556 V CA -0.571 61.739 62.300 0.016 0.000 0.881 556 V CB 1.912 33.733 31.823 -0.003 0.000 0.983 556 V HN 0.633 nan 8.190 nan 0.000 0.445 557 T N 5.788 120.336 114.554 -0.009 0.000 2.841 557 T HA 0.615 4.962 4.350 -0.005 0.000 0.285 557 T C -0.432 174.245 174.700 -0.038 0.000 0.991 557 T CA -0.203 61.888 62.100 -0.016 0.000 0.966 557 T CB 1.156 70.019 68.868 -0.009 0.000 0.962 557 T HN 0.403 nan 8.240 nan 0.000 0.438 558 I N 3.136 123.686 120.570 -0.033 0.000 2.330 558 I HA 0.377 4.544 4.170 -0.005 0.000 0.289 558 I C -0.317 175.779 176.117 -0.034 0.000 1.001 558 I CA -0.952 60.324 61.300 -0.039 0.000 1.193 558 I CB 1.481 39.467 38.000 -0.024 0.000 1.345 558 I HN 0.244 nan 8.210 nan 0.000 0.461 559 V N 5.486 125.370 119.914 -0.050 0.000 2.348 559 V HA 0.240 4.357 4.120 -0.005 0.000 0.270 559 V C 0.201 176.300 176.094 0.008 0.000 1.037 559 V CA -0.105 62.168 62.300 -0.046 0.000 0.872 559 V CB 1.328 33.093 31.823 -0.096 0.000 1.002 559 V HN 0.755 nan 8.190 nan 0.000 0.464 560 S N 3.397 119.121 115.700 0.041 0.000 2.552 560 S HA 0.568 5.035 4.470 -0.005 0.000 0.314 560 S C 0.986 175.613 174.600 0.045 0.000 1.099 560 S CA -0.000 58.237 58.200 0.063 0.000 1.070 560 S CB 1.468 64.699 63.200 0.051 0.000 0.998 560 S HN 0.911 nan 8.310 nan 0.000 0.474 561 G N 2.783 111.619 108.800 0.059 0.000 2.985 561 G HA2 0.316 4.273 3.960 -0.005 0.000 0.209 561 G HA3 0.316 4.273 3.960 -0.005 0.000 0.209 561 G C 0.379 175.128 174.900 -0.251 0.000 1.165 561 G CA 0.658 45.680 45.100 -0.130 0.000 0.776 561 G HN 0.918 nan 8.290 nan 0.000 0.541 562 V N -4.221 115.597 119.914 -0.159 0.000 3.158 562 V HA 0.567 4.684 4.120 -0.005 0.000 0.311 562 V C -0.741 175.284 176.094 -0.113 0.000 1.181 562 V CA -1.865 60.332 62.300 -0.171 0.000 1.054 562 V CB 1.166 32.950 31.823 -0.066 0.000 1.085 562 V HN 0.150 nan 8.190 nan 0.000 0.446 563 H N 1.708 120.829 119.070 0.086 0.000 3.082 563 H HA 0.393 4.947 4.556 -0.005 0.000 0.275 563 H C 0.083 175.492 175.328 0.136 0.000 1.032 563 H CA -0.035 56.087 56.048 0.122 0.000 1.477 563 H CB 0.697 30.540 29.762 0.135 0.000 1.520 563 H HN 0.672 nan 8.280 nan 0.000 0.521 564 L N 3.390 124.754 121.223 0.234 0.000 2.601 564 L HA 0.037 4.374 4.340 -0.005 0.000 0.277 564 L C 0.793 177.809 176.870 0.242 0.000 1.219 564 L CA 0.917 55.871 54.840 0.190 0.000 0.915 564 L CB -0.535 41.610 42.059 0.143 0.000 1.160 564 L HN 0.928 nan 8.230 nan 0.000 0.494 565 A N 3.180 126.129 122.820 0.214 0.000 2.798 565 A HA -0.335 3.982 4.320 -0.005 0.000 0.282 565 A C 1.638 179.355 177.584 0.222 0.000 1.464 565 A CA 1.253 53.440 52.037 0.251 0.000 0.844 565 A CB -2.540 16.581 19.000 0.202 0.000 1.006 565 A HN 1.048 nan 8.150 nan 0.000 0.577 566 N N -1.040 117.782 118.700 0.204 0.000 2.061 566 N HA -0.218 4.519 4.740 -0.005 0.000 0.193 566 N C 1.306 176.806 175.510 -0.016 0.000 1.030 566 N CA 2.540 55.660 53.050 0.117 0.000 0.856 566 N CB -0.376 38.253 38.487 0.236 0.000 1.023 566 N HN 0.761 nan 8.380 nan 0.000 0.424 567 Y N 0.236 120.566 120.300 0.050 0.000 2.403 567 Y HA -0.020 4.527 4.550 -0.004 0.000 0.291 567 Y C 1.866 177.761 175.900 -0.010 0.000 1.143 567 Y CA 1.095 59.233 58.100 0.063 0.000 1.257 567 Y CB -0.032 38.386 38.460 -0.069 0.000 0.984 567 Y HN 0.196 nan 8.280 nan 0.000 0.550 568 M N -1.322 118.337 119.600 0.098 0.000 2.557 568 M HA -0.184 4.293 4.480 -0.005 0.000 0.259 568 M C 1.543 177.812 176.300 -0.051 0.000 1.086 568 M CA 0.703 56.083 55.300 0.132 0.000 1.096 568 M CB -0.237 32.530 32.600 0.279 0.000 1.424 568 M HN 0.313 nan 8.290 nan 0.000 0.488 569 H N -0.226 118.644 119.070 -0.334 0.000 2.357 569 H HA -0.069 4.484 4.556 -0.005 0.000 0.301 569 H C 1.824 176.914 175.328 -0.396 0.000 1.082 569 H CA 1.643 57.388 56.048 -0.505 0.000 1.342 569 H CB -0.327 28.873 29.762 -0.937 0.000 1.389 569 H HN 0.443 nan 8.280 nan 0.000 0.511 570 F N 0.504 120.416 119.950 -0.064 0.000 2.293 570 F HA -0.095 4.428 4.527 -0.006 0.000 0.297 570 F C 2.565 178.281 175.800 -0.140 0.000 1.089 570 F CA 1.114 59.009 58.000 -0.175 0.000 1.377 570 F CB -0.215 38.502 39.000 -0.472 0.000 1.051 570 F HN 0.118 nan 8.300 nan 0.000 0.511 571 T N -1.931 112.631 114.554 0.013 0.000 3.129 571 T HA 0.143 4.489 4.350 -0.005 0.000 0.251 571 T C 0.980 175.687 174.700 0.011 0.000 1.117 571 T CA 0.166 62.301 62.100 0.058 0.000 1.034 571 T CB -0.556 68.426 68.868 0.190 0.000 0.968 571 T HN 0.351 nan 8.240 nan 0.000 0.526 572 L N -0.749 120.467 121.223 -0.011 0.000 4.560 572 L HA -0.233 4.104 4.340 -0.005 0.000 0.415 572 L C 1.196 178.091 176.870 0.043 0.000 1.123 572 L CA 1.162 55.963 54.840 -0.065 0.000 0.991 572 L CB -2.256 39.609 42.059 -0.323 0.000 2.127 572 L HN 0.372 nan 8.230 nan 0.000 0.765 573 E N -0.914 119.372 120.200 0.144 0.000 2.340 573 E HA -0.071 4.275 4.350 -0.005 0.000 0.194 573 E C 1.644 178.378 176.600 0.223 0.000 0.996 573 E CA 0.564 57.124 56.400 0.267 0.000 0.869 573 E CB 0.063 29.950 29.700 0.312 0.000 0.835 573 E HN 0.592 nan 8.360 nan 0.000 0.493 574 Y N 2.207 122.511 120.300 0.007 0.000 2.069 574 Y HA -0.231 4.315 4.550 -0.006 0.000 0.278 574 Y C -0.903 174.965 175.900 -0.053 0.000 1.175 574 Y CA 2.158 60.211 58.100 -0.080 0.000 1.134 574 Y CB -0.956 37.324 38.460 -0.301 0.000 0.965 574 Y HN 0.054 nan 8.280 nan 0.000 0.498 575 P HA -0.183 nan 4.420 nan 0.000 0.213 575 P C 1.095 178.294 177.300 -0.168 0.000 1.170 575 P CA 2.294 65.401 63.100 0.011 0.000 0.902 575 P CB -0.046 31.679 31.700 0.042 0.000 0.789 576 N N -1.428 117.087 118.700 -0.308 0.000 2.309 576 N HA -0.118 4.618 4.740 -0.005 0.000 0.182 576 N C 1.603 176.922 175.510 -0.317 0.000 1.018 576 N CA 0.970 53.660 53.050 -0.600 0.000 0.876 576 N CB -0.715 36.850 38.487 -1.537 0.000 0.972 576 N HN 0.109 nan 8.380 nan 0.000 0.434 577 M N 0.161 119.736 119.600 -0.041 0.000 2.099 577 M HA 0.030 4.507 4.480 -0.005 0.000 0.262 577 M C 1.702 177.940 176.300 -0.102 0.000 1.067 577 M CA 1.224 56.578 55.300 0.089 0.000 1.124 577 M CB -0.128 32.508 32.600 0.059 0.000 1.353 577 M HN -0.054 nan 8.290 nan 0.000 0.410 578 M N -0.436 119.004 119.600 -0.266 0.000 2.159 578 M HA -0.140 4.337 4.480 -0.005 0.000 0.263 578 M C 2.185 178.420 176.300 -0.108 0.000 1.063 578 M CA 1.684 56.832 55.300 -0.253 0.000 1.110 578 M CB -1.225 31.143 32.600 -0.387 0.000 1.374 578 M HN 0.308 nan 8.290 nan 0.000 0.411 579 R N -0.524 119.909 120.500 -0.111 0.000 2.081 579 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 579 R C 2.319 178.611 176.300 -0.013 0.000 1.131 579 R CA 1.368 57.433 56.100 -0.059 0.000 0.960 579 R CB -0.407 29.832 30.300 -0.102 0.000 0.856 579 R HN 0.171 nan 8.270 nan 0.000 0.436 580 R N 1.454 121.936 120.500 -0.029 0.000 2.073 580 R HA -0.071 4.266 4.340 -0.005 0.000 0.234 580 R C 2.024 178.307 176.300 -0.027 0.000 1.134 580 R CA 1.524 57.621 56.100 -0.005 0.000 0.952 580 R CB -0.732 29.607 30.300 0.064 0.000 0.850 580 R HN 0.195 nan 8.270 nan 0.000 0.433 581 L N -0.171 121.036 121.223 -0.026 0.000 2.131 581 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 581 L C 2.678 179.525 176.870 -0.039 0.000 1.092 581 L CA 1.656 56.474 54.840 -0.036 0.000 0.759 581 L CB -0.779 41.258 42.059 -0.036 0.000 0.903 581 L HN 0.452 nan 8.230 nan 0.000 0.435 582 H N 0.873 119.883 119.070 -0.100 0.000 2.326 582 H HA -0.145 4.408 4.556 -0.005 0.000 0.301 582 H C 1.921 177.128 175.328 -0.201 0.000 1.081 582 H CA 1.746 57.732 56.048 -0.103 0.000 1.334 582 H CB 0.304 30.023 29.762 -0.072 0.000 1.385 582 H HN 0.428 nan 8.280 nan 0.000 0.504 583 E N 0.492 120.586 120.200 -0.176 0.000 2.118 583 E HA -0.135 4.212 4.350 -0.005 0.000 0.195 583 E C 2.177 178.462 176.600 -0.526 0.000 0.992 583 E CA 0.884 57.104 56.400 -0.300 0.000 0.804 583 E CB 0.031 29.655 29.700 -0.127 0.000 0.741 583 E HN 0.465 nan 8.360 nan 0.000 0.458 584 L N 0.477 121.494 121.223 -0.343 0.000 2.599 584 L HA 0.035 4.371 4.340 -0.005 0.000 0.230 584 L C -0.130 176.614 176.870 -0.210 0.000 1.141 584 L CA -0.024 54.666 54.840 -0.250 0.000 0.877 584 L CB -0.449 41.548 42.059 -0.103 0.000 1.009 584 L HN 0.261 nan 8.230 nan 0.000 0.447 585 H N -1.752 117.247 119.070 -0.118 0.000 2.791 585 H HA -0.111 4.442 4.556 -0.006 0.000 0.302 585 H C -0.011 175.278 175.328 -0.066 0.000 1.198 585 H CA 0.166 56.144 56.048 -0.117 0.000 1.145 585 H CB -2.111 27.596 29.762 -0.092 0.000 1.385 585 H HN 0.075 nan 8.280 nan 0.000 0.409 586 V N 0.991 120.903 119.914 -0.003 0.000 2.455 586 V HA 0.067 4.184 4.120 -0.005 0.000 0.273 586 V C 1.070 177.174 176.094 0.016 0.000 1.045 586 V CA -0.040 62.264 62.300 0.007 0.000 0.976 586 V CB 1.766 33.580 31.823 -0.015 0.000 0.993 586 V HN 0.323 nan 8.190 nan 0.000 0.475 587 E N 4.251 124.463 120.200 0.020 0.000 2.283 587 E HA 0.314 4.661 4.350 -0.005 0.000 0.278 587 E C -0.568 176.039 176.600 0.012 0.000 1.027 587 E CA -0.457 55.955 56.400 0.021 0.000 0.843 587 E CB 0.869 30.578 29.700 0.015 0.000 1.062 587 E HN 0.740 nan 8.360 nan 0.000 0.401 588 E N 3.640 123.854 120.200 0.023 0.000 2.171 588 E HA 0.290 4.637 4.350 -0.005 0.000 0.271 588 E C -0.836 175.776 176.600 0.019 0.000 0.916 588 E CA -0.753 55.661 56.400 0.025 0.000 0.774 588 E CB 1.491 31.220 29.700 0.048 0.000 1.128 588 E HN 0.268 nan 8.360 nan 0.000 0.403 589 L N 3.334 124.558 121.223 0.001 0.000 2.502 589 L HA 0.371 4.708 4.340 -0.005 0.000 0.247 589 L C 0.168 177.076 176.870 0.064 0.000 1.180 589 L CA 0.068 54.888 54.840 -0.032 0.000 0.956 589 L CB 0.459 42.423 42.059 -0.158 0.000 1.282 589 L HN 0.667 nan 8.230 nan 0.000 0.470 590 G N 0.682 109.557 108.800 0.126 0.000 2.634 590 G HA2 0.279 4.236 3.960 -0.005 0.000 0.255 590 G HA3 0.279 4.236 3.960 -0.005 0.000 0.255 590 G C 0.059 175.074 174.900 0.192 0.000 1.205 590 G CA -0.193 44.992 45.100 0.141 0.000 0.884 590 G HN 0.652 nan 8.290 nan 0.000 0.549 591 D N -1.046 119.374 120.400 0.035 0.000 2.837 591 D HA -0.138 4.499 4.640 -0.005 0.000 0.230 591 D C -0.012 176.063 176.300 -0.376 0.000 1.152 591 D CA 1.543 55.450 54.000 -0.155 0.000 0.736 591 D CB -1.408 39.377 40.800 -0.025 0.000 1.084 591 D HN 0.610 nan 8.370 nan 0.000 0.429 592 H N -1.766 117.180 119.070 -0.207 0.000 2.851 592 H HA 0.691 5.243 4.556 -0.006 0.000 0.372 592 H C -0.658 174.515 175.328 -0.258 0.000 1.158 592 H CA -0.655 55.220 56.048 -0.288 0.000 1.159 592 H CB 1.430 31.069 29.762 -0.205 0.000 1.757 592 H HN -0.043 nan 8.280 nan 0.000 0.546 593 F N 0.199 119.737 119.950 -0.687 0.000 2.790 593 F HA 0.583 5.104 4.527 -0.010 0.000 0.337 593 F C -0.984 174.483 175.800 -0.556 0.000 1.163 593 F CA -1.335 56.312 58.000 -0.588 0.000 0.997 593 F CB 1.439 40.128 39.000 -0.518 0.000 1.437 593 F HN 0.610 nan 8.300 nan 0.000 0.512 594 C N 1.704 120.380 119.300 -1.041 0.000 2.345 594 C HA 0.575 5.032 4.460 -0.005 0.000 0.323 594 C C 0.955 175.889 174.990 -0.094 0.000 1.276 594 C CA 0.335 59.053 59.018 -0.500 0.000 1.543 594 C CB -0.053 27.330 27.740 -0.595 0.000 2.211 594 C HN 0.807 nan 8.230 nan 0.000 0.493 595 S N 4.381 120.156 115.700 0.124 0.000 2.456 595 S HA 0.188 4.655 4.470 -0.005 0.000 0.224 595 S C 0.398 174.987 174.600 -0.020 0.000 1.035 595 S CA -0.105 58.154 58.200 0.098 0.000 0.940 595 S CB -0.032 63.206 63.200 0.064 0.000 0.799 595 S HN 0.946 nan 8.310 nan 0.000 0.508 596 R N -0.306 120.151 120.500 -0.073 0.000 2.687 596 R HA 0.658 4.995 4.340 -0.005 0.000 0.265 596 R C -2.126 174.191 176.300 0.028 0.000 1.048 596 R CA -0.891 55.196 56.100 -0.022 0.000 0.884 596 R CB 0.575 30.881 30.300 0.009 0.000 1.258 596 R HN 0.188 nan 8.270 nan 0.000 0.469 597 I N 0.862 121.501 120.570 0.115 0.000 2.646 597 I HA 0.476 4.643 4.170 -0.005 0.000 0.299 597 I C -0.284 175.986 176.117 0.256 0.000 1.036 597 I CA -0.869 60.557 61.300 0.210 0.000 1.074 597 I CB 2.419 40.503 38.000 0.141 0.000 1.258 597 I HN 0.629 nan 8.210 nan 0.000 0.430 598 E N 4.351 124.736 120.200 0.309 0.000 2.423 598 E HA 0.436 4.783 4.350 -0.005 0.000 0.269 598 E C -2.632 174.041 176.600 0.121 0.000 0.948 598 E CA -2.095 54.414 56.400 0.182 0.000 0.802 598 E CB 2.052 31.823 29.700 0.118 0.000 1.339 598 E HN 0.245 nan 8.360 nan 0.000 0.445 599 P HA 0.064 nan 4.420 nan 0.000 0.266 599 P C 0.308 177.489 177.300 -0.198 0.000 1.215 599 P CA 0.945 64.031 63.100 -0.024 0.000 0.763 599 P CB 0.317 32.000 31.700 -0.030 0.000 0.806 600 G N 2.705 111.233 108.800 -0.453 0.000 2.184 600 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.264 600 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.264 600 G C 0.100 174.359 174.900 -1.068 0.000 0.975 600 G CA 0.301 44.886 45.100 -0.858 0.000 0.642 600 G HN 0.800 nan 8.290 nan 0.000 0.536 601 R N -1.079 118.999 120.500 -0.703 0.000 2.663 601 R HA 0.741 5.077 4.340 -0.005 0.000 0.267 601 R C -0.615 175.958 176.300 0.455 0.000 1.038 601 R CA -0.728 55.308 56.100 -0.107 0.000 0.886 601 R CB 0.937 31.221 30.300 -0.027 0.000 1.249 601 R HN 0.796 nan 8.270 nan 0.000 0.463 602 M N -0.225 119.732 119.600 0.596 0.000 2.484 602 M HA 0.486 4.963 4.480 -0.005 0.000 0.289 602 M C -1.314 175.057 176.300 0.118 0.000 1.206 602 M CA -0.849 54.702 55.300 0.418 0.000 0.892 602 M CB 2.752 35.517 32.600 0.274 0.000 1.712 602 M HN 0.742 nan 8.290 nan 0.000 0.462 603 E N 3.977 123.941 120.200 -0.392 0.000 2.167 603 E HA 0.609 4.956 4.350 -0.005 0.000 0.284 603 E C -1.262 175.174 176.600 -0.273 0.000 1.016 603 E CA -0.674 55.262 56.400 -0.774 0.000 0.817 603 E CB 1.117 29.987 29.700 -1.383 0.000 1.080 603 E HN 0.733 nan 8.360 nan 0.000 0.397 604 I N 1.693 122.166 120.570 -0.161 0.000 2.797 604 I HA 0.642 4.809 4.170 -0.005 0.000 0.307 604 I C -1.129 175.004 176.117 0.027 0.000 1.033 604 I CA -1.123 60.127 61.300 -0.084 0.000 1.071 604 I CB 1.408 39.339 38.000 -0.116 0.000 1.255 604 I HN 0.467 nan 8.210 nan 0.000 0.445 605 Y N 1.096 121.348 120.300 -0.080 0.000 2.588 605 Y HA 0.502 5.047 4.550 -0.008 0.000 0.343 605 Y C -1.052 174.734 175.900 -0.190 0.000 1.065 605 Y CA -1.357 56.600 58.100 -0.238 0.000 1.038 605 Y CB 0.713 38.800 38.460 -0.622 0.000 1.297 605 Y HN 0.672 nan 8.280 nan 0.000 0.467 606 N N 2.853 121.413 118.700 -0.232 0.000 2.458 606 N HA 0.111 4.848 4.740 -0.005 0.000 0.270 606 N C 0.976 176.309 175.510 -0.295 0.000 1.102 606 N CA -0.064 52.653 53.050 -0.555 0.000 0.967 606 N CB 1.049 39.333 38.487 -0.337 0.000 1.078 606 N HN 0.998 nan 8.380 nan 0.000 0.471 607 I N 0.391 120.650 120.570 -0.517 0.000 2.916 607 I HA -0.004 4.163 4.170 -0.005 0.000 0.267 607 I C 0.284 176.077 176.117 -0.539 0.000 1.263 607 I CA 0.652 61.638 61.300 -0.522 0.000 1.471 607 I CB -0.186 37.309 38.000 -0.842 0.000 1.089 607 I HN 0.413 nan 8.210 nan 0.000 0.468 608 W N 1.326 122.587 121.300 -0.065 0.000 3.067 608 W HA 0.476 5.135 4.660 -0.002 0.000 0.417 608 W C 1.937 178.438 176.519 -0.030 0.000 1.029 608 W CA -0.413 56.908 57.345 -0.040 0.000 1.992 608 W CB 0.613 30.046 29.460 -0.046 0.000 1.122 608 W HN 0.049 nan 8.180 nan 0.000 0.681 609 G N -0.241 108.629 108.800 0.117 0.000 2.813 609 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.209 609 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.209 609 G C 0.404 175.346 174.900 0.071 0.000 1.150 609 G CA 0.019 45.162 45.100 0.073 0.000 0.785 609 G HN 0.059 nan 8.290 nan 0.000 0.535 610 D N 0.654 121.106 120.400 0.087 0.000 2.357 610 D HA 0.296 4.933 4.640 -0.005 0.000 0.242 610 D C 0.921 177.266 176.300 0.075 0.000 1.153 610 D CA 0.065 54.106 54.000 0.068 0.000 0.918 610 D CB 1.414 42.255 40.800 0.068 0.000 1.181 610 D HN 0.074 nan 8.370 nan 0.000 0.435 611 G N -0.370 108.462 108.800 0.053 0.000 2.491 611 G HA2 0.113 4.070 3.960 -0.005 0.000 0.238 611 G HA3 0.113 4.070 3.960 -0.005 0.000 0.238 611 G C 1.130 176.058 174.900 0.047 0.000 1.277 611 G CA -0.127 44.999 45.100 0.045 0.000 0.851 611 G HN 0.389 nan 8.290 nan 0.000 0.573 612 S N 0.808 116.529 115.700 0.036 0.000 2.428 612 S HA 0.012 4.479 4.470 -0.005 0.000 0.230 612 S C 0.933 175.546 174.600 0.023 0.000 1.014 612 S CA 0.601 58.817 58.200 0.026 0.000 0.957 612 S CB 0.013 63.218 63.200 0.008 0.000 0.784 612 S HN 0.528 nan 8.310 nan 0.000 0.499 613 K N 1.811 122.225 120.400 0.023 0.000 2.258 613 K HA 0.306 4.623 4.320 -0.005 0.000 0.284 613 K C -0.188 176.429 176.600 0.028 0.000 1.051 613 K CA -0.387 55.913 56.287 0.022 0.000 0.923 613 K CB 0.957 33.468 32.500 0.018 0.000 1.046 613 K HN 0.187 nan 8.250 nan 0.000 0.474 614 R N 2.322 122.841 120.500 0.032 0.000 2.229 614 R HA 0.211 4.548 4.340 -0.005 0.000 0.328 614 R C -1.097 175.232 176.300 0.049 0.000 1.009 614 R CA -0.094 56.031 56.100 0.042 0.000 0.864 614 R CB 0.920 31.247 30.300 0.046 0.000 1.085 614 R HN 0.537 nan 8.270 nan 0.000 0.453 615 T N 4.327 118.911 114.554 0.051 0.000 2.879 615 T HA 0.118 4.464 4.350 -0.005 0.000 0.290 615 T C -1.248 173.500 174.700 0.080 0.000 0.993 615 T CA -0.460 61.678 62.100 0.062 0.000 0.975 615 T CB 0.849 69.735 68.868 0.031 0.000 0.981 615 T HN 0.503 nan 8.240 nan 0.000 0.439 616 Y N 3.645 123.949 120.300 0.007 0.000 2.537 616 Y HA 0.199 4.745 4.550 -0.006 0.000 0.339 616 Y C 1.157 177.060 175.900 0.006 0.000 1.066 616 Y CA 0.117 58.221 58.100 0.007 0.000 1.357 616 Y CB 0.242 38.706 38.460 0.006 0.000 1.175 616 Y HN 0.535 nan 8.280 nan 0.000 0.525 617 R N 4.763 124.924 120.500 -0.566 0.000 2.613 617 R HA 0.282 4.619 4.340 -0.005 0.000 0.361 617 R C 0.467 176.435 176.300 -0.553 0.000 1.072 617 R CA 0.221 56.072 56.100 -0.416 0.000 1.089 617 R CB 0.367 30.545 30.300 -0.203 0.000 1.343 617 R HN 0.994 nan 8.270 nan 0.000 0.571 618 G N 2.839 110.941 108.800 -1.164 0.000 2.828 618 G HA2 -0.217 3.739 3.960 -0.005 0.000 0.463 618 G HA3 -0.217 3.739 3.960 -0.005 0.000 0.463 618 G C -2.576 172.122 174.900 -0.335 0.000 1.394 618 G CA -1.063 43.653 45.100 -0.640 0.000 0.862 618 G HN 0.096 nan 8.290 nan 0.000 0.540 619 P HA 0.407 nan 4.420 nan 0.000 0.272 619 P C 1.154 178.423 177.300 -0.051 0.000 1.223 619 P CA 1.562 64.640 63.100 -0.036 0.000 0.784 619 P CB 0.811 32.520 31.700 0.014 0.000 0.923 620 G N 0.377 109.157 108.800 -0.032 0.000 2.234 620 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.260 620 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.260 620 G C -0.110 174.764 174.900 -0.043 0.000 0.987 620 G CA 0.268 45.349 45.100 -0.031 0.000 0.625 620 G HN 0.598 nan 8.290 nan 0.000 0.532 621 V N 0.882 120.756 119.914 -0.067 0.000 2.495 621 V HA 0.737 4.853 4.120 -0.005 0.000 0.298 621 V C 0.736 176.789 176.094 -0.068 0.000 1.031 621 V CA -0.154 62.103 62.300 -0.071 0.000 0.871 621 V CB 1.703 33.468 31.823 -0.097 0.000 0.988 621 V HN 0.581 nan 8.190 nan 0.000 0.432 622 S N 5.399 121.073 115.700 -0.044 0.000 2.562 622 S HA 0.239 4.706 4.470 -0.005 0.000 0.281 622 S C -0.942 173.639 174.600 -0.031 0.000 1.333 622 S CA -0.824 57.360 58.200 -0.027 0.000 1.052 622 S CB 0.915 64.106 63.200 -0.015 0.000 0.884 622 S HN 0.743 nan 8.310 nan 0.000 0.506 623 P HA 0.072 nan 4.420 nan 0.000 0.242 623 P C -0.240 177.068 177.300 0.013 0.000 1.197 623 P CA 0.394 63.494 63.100 -0.000 0.000 0.765 623 P CB 0.142 31.866 31.700 0.040 0.000 0.936 624 R N -0.265 120.242 120.500 0.012 0.000 2.837 624 R HA 0.354 4.691 4.340 -0.005 0.000 0.271 624 R C -0.418 175.890 176.300 0.014 0.000 0.993 624 R CA -0.981 55.130 56.100 0.020 0.000 0.931 624 R CB 0.991 31.311 30.300 0.033 0.000 1.206 624 R HN -0.118 nan 8.270 nan 0.000 0.474 625 D N 1.190 121.601 120.400 0.018 0.000 2.423 625 D HA 0.092 4.729 4.640 -0.005 0.000 0.238 625 D C 0.007 176.320 176.300 0.021 0.000 1.142 625 D CA 0.373 54.383 54.000 0.017 0.000 0.884 625 D CB 0.760 41.573 40.800 0.021 0.000 1.199 625 D HN 0.550 nan 8.370 nan 0.000 0.438 626 A N 2.368 125.198 122.820 0.018 0.000 2.498 626 A HA 0.017 4.334 4.320 -0.005 0.000 0.239 626 A C 0.655 178.262 177.584 0.038 0.000 1.068 626 A CA -0.282 51.769 52.037 0.022 0.000 0.766 626 A CB 0.081 19.091 19.000 0.018 0.000 1.003 626 A HN 0.483 nan 8.150 nan 0.000 0.497 627 N N 1.194 119.920 118.700 0.042 0.000 2.442 627 N HA 0.128 4.865 4.740 -0.005 0.000 0.265 627 N C 0.553 176.126 175.510 0.104 0.000 1.138 627 N CA 0.813 53.887 53.050 0.040 0.000 0.956 627 N CB 0.629 39.105 38.487 -0.019 0.000 1.067 627 N HN 0.642 nan 8.380 nan 0.000 0.474 628 T N -1.008 113.598 114.554 0.086 0.000 3.296 628 T HA 0.081 4.428 4.350 -0.005 0.000 0.285 628 T C 1.012 175.781 174.700 0.115 0.000 1.014 628 T CA -0.255 61.934 62.100 0.149 0.000 0.920 628 T CB -0.644 68.284 68.868 0.099 0.000 1.143 628 T HN 0.348 nan 8.240 nan 0.000 0.522 629 S N -0.103 115.599 115.700 0.002 0.000 2.603 629 S HA 0.090 4.557 4.470 -0.005 0.000 0.220 629 S C 0.348 174.940 174.600 -0.013 0.000 0.967 629 S CA -0.407 57.789 58.200 -0.007 0.000 0.920 629 S CB -0.881 62.303 63.200 -0.026 0.000 0.773 629 S HN 0.704 nan 8.310 nan 0.000 0.529 630 H N 3.196 122.301 119.070 0.060 0.000 3.001 630 H HA 0.407 4.959 4.556 -0.006 0.000 0.334 630 H C 0.714 176.032 175.328 -0.016 0.000 1.034 630 H CA 0.742 56.794 56.048 0.007 0.000 1.420 630 H CB 0.323 30.043 29.762 -0.070 0.000 1.405 630 H HN 0.573 nan 8.280 nan 0.000 0.593 631 R N 1.528 122.049 120.500 0.034 0.000 2.692 631 R HA 0.397 4.734 4.340 -0.005 0.000 0.269 631 R C -1.959 174.320 176.300 -0.035 0.000 1.030 631 R CA -1.148 54.985 56.100 0.055 0.000 0.882 631 R CB 1.150 31.508 30.300 0.096 0.000 1.250 631 R HN 0.429 nan 8.270 nan 0.000 0.465 632 W N 2.656 123.997 121.300 0.069 0.000 2.496 632 W HA 0.606 5.261 4.660 -0.008 0.000 0.327 632 W C 0.177 176.719 176.519 0.038 0.000 1.086 632 W CA -0.629 56.749 57.345 0.055 0.000 1.222 632 W CB 1.374 30.856 29.460 0.037 0.000 1.304 632 W HN 0.583 nan 8.180 nan 0.000 0.547 633 I N -0.982 119.763 120.570 0.292 0.000 2.689 633 I HA 0.609 4.776 4.170 -0.005 0.000 0.299 633 I C -0.378 175.870 176.117 0.218 0.000 1.059 633 I CA -1.228 60.187 61.300 0.192 0.000 1.055 633 I CB 2.084 40.153 38.000 0.115 0.000 1.243 633 I HN 0.358 nan 8.210 nan 0.000 0.425 634 E N 3.721 123.998 120.200 0.127 0.000 2.250 634 E HA 0.685 5.032 4.350 -0.005 0.000 0.265 634 E C -1.448 175.231 176.600 0.131 0.000 1.033 634 E CA -0.610 55.802 56.400 0.020 0.000 0.888 634 E CB 2.033 31.704 29.700 -0.047 0.000 1.151 634 E HN 0.586 nan 8.360 nan 0.000 0.412 635 F N -1.653 118.312 119.950 0.025 0.000 2.719 635 F HA 0.362 4.885 4.527 -0.007 0.000 0.309 635 F C -0.365 175.443 175.800 0.013 0.000 1.138 635 F CA -0.963 57.045 58.000 0.014 0.000 0.943 635 F CB 0.806 39.810 39.000 0.007 0.000 1.304 635 F HN 0.184 nan 8.300 nan 0.000 0.445 636 D N 0.582 121.138 120.400 0.260 0.000 2.259 636 D HA 0.156 4.792 4.640 -0.005 0.000 0.216 636 D C -0.077 176.407 176.300 0.307 0.000 0.961 636 D CA 1.112 55.211 54.000 0.166 0.000 0.878 636 D CB 0.525 41.394 40.800 0.116 0.000 1.009 636 D HN 0.398 nan 8.370 nan 0.000 0.490 637 S N -0.038 115.872 115.700 0.349 0.000 2.541 637 S HA 0.504 4.971 4.470 -0.005 0.000 0.280 637 S C -1.195 173.385 174.600 -0.034 0.000 1.112 637 S CA -0.725 57.596 58.200 0.201 0.000 0.925 637 S CB 2.608 65.840 63.200 0.054 0.000 1.067 637 S HN 0.060 nan 8.310 nan 0.000 0.479 638 L N 3.505 124.554 121.223 -0.290 0.000 2.325 638 L HA 0.712 5.049 4.340 -0.005 0.000 0.281 638 L C -1.274 175.416 176.870 -0.300 0.000 1.004 638 L CA -0.452 54.039 54.840 -0.580 0.000 0.823 638 L CB 1.313 42.737 42.059 -1.057 0.000 1.236 638 L HN 0.461 nan 8.230 nan 0.000 0.415 639 V N 6.593 126.354 119.914 -0.255 0.000 2.370 639 V HA 0.376 4.493 4.120 -0.005 0.000 0.279 639 V C 0.125 176.107 176.094 -0.187 0.000 1.029 639 V CA -0.501 61.680 62.300 -0.199 0.000 0.870 639 V CB 1.316 33.019 31.823 -0.199 0.000 0.984 639 V HN 0.604 nan 8.190 nan 0.000 0.451 640 L N 5.757 126.893 121.223 -0.145 0.000 2.260 640 L HA 0.476 4.813 4.340 -0.005 0.000 0.289 640 L C -0.231 176.585 176.870 -0.090 0.000 1.057 640 L CA -0.343 54.443 54.840 -0.091 0.000 0.811 640 L CB 1.367 43.409 42.059 -0.029 0.000 1.184 640 L HN 0.432 nan 8.230 nan 0.000 0.429 641 V N 1.475 121.345 119.914 -0.074 0.000 2.468 641 V HA 0.054 4.171 4.120 -0.005 0.000 0.256 641 V C 1.042 177.228 176.094 0.154 0.000 0.998 641 V CA 0.005 62.239 62.300 -0.110 0.000 1.114 641 V CB 0.491 32.139 31.823 -0.293 0.000 1.378 641 V HN 0.923 nan 8.190 nan 0.000 0.573 642 T N -2.312 112.395 114.554 0.255 0.000 3.057 642 T HA 0.550 4.897 4.350 -0.005 0.000 0.254 642 T C 0.854 175.710 174.700 0.261 0.000 1.094 642 T CA 0.675 62.932 62.100 0.262 0.000 1.088 642 T CB 0.877 69.891 68.868 0.243 0.000 0.934 642 T HN 1.076 nan 8.240 nan 0.000 0.497 643 G N 0.140 109.150 108.800 0.349 0.000 2.337 643 G HA2 0.463 4.420 3.960 -0.005 0.000 0.298 643 G HA3 0.463 4.420 3.960 -0.005 0.000 0.298 643 G C -1.886 172.921 174.900 -0.155 0.000 1.335 643 G CA -1.275 43.879 45.100 0.090 0.000 0.875 643 G HN 0.391 nan 8.290 nan 0.000 0.579 644 R N -0.351 119.918 120.500 -0.386 0.000 2.888 644 R HA 0.770 5.107 4.340 -0.005 0.000 0.266 644 R C -0.590 175.573 176.300 -0.229 0.000 1.020 644 R CA -1.082 54.695 56.100 -0.538 0.000 0.963 644 R CB 2.015 31.790 30.300 -0.873 0.000 1.197 644 R HN 0.857 nan 8.270 nan 0.000 0.481 645 H N -1.840 117.105 119.070 -0.208 0.000 2.930 645 H HA 0.409 4.980 4.556 0.025 0.000 0.371 645 H C -1.239 174.017 175.328 -0.119 0.000 1.169 645 H CA -0.940 55.035 56.048 -0.122 0.000 1.157 645 H CB 1.530 31.256 29.762 -0.060 0.000 1.789 645 H HN 0.382 nan 8.280 nan 0.000 0.547 646 S N 1.342 117.042 115.700 -0.000 0.000 2.549 646 S HA -0.004 4.463 4.470 -0.005 0.000 0.279 646 S C 0.443 175.081 174.600 0.063 0.000 1.321 646 S CA -0.312 57.867 58.200 -0.035 0.000 1.054 646 S CB 0.601 63.785 63.200 -0.027 0.000 0.899 646 S HN 0.628 nan 8.310 nan 0.000 0.497 647 E N 1.708 121.912 120.200 0.006 0.000 1.936 647 E HA 0.230 4.577 4.350 -0.005 0.000 0.267 647 E C -0.062 176.579 176.600 0.069 0.000 1.076 647 E CA -0.748 55.691 56.400 0.064 0.000 0.870 647 E CB -0.624 29.089 29.700 0.022 0.000 1.093 647 E HN 0.657 nan 8.360 nan 0.000 0.411 648 C N 2.018 121.383 119.300 0.108 0.000 2.859 648 C HA 0.417 4.874 4.460 -0.005 0.000 0.256 648 C C 1.338 176.453 174.990 0.208 0.000 1.660 648 C CA -0.298 58.815 59.018 0.158 0.000 1.755 648 C CB -0.956 26.872 27.740 0.146 0.000 3.127 648 C HN 0.539 nan 8.230 nan 0.000 0.494 649 T N 1.387 116.027 114.554 0.144 0.000 2.708 649 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 649 T C 1.854 176.624 174.700 0.117 0.000 1.037 649 T CA 1.674 63.843 62.100 0.116 0.000 1.146 649 T CB -0.190 68.728 68.868 0.083 0.000 0.865 649 T HN 0.634 nan 8.240 nan 0.000 0.435 650 L N 0.197 121.493 121.223 0.122 0.000 2.012 650 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 650 L C 2.526 179.481 176.870 0.142 0.000 1.073 650 L CA 1.728 56.632 54.840 0.106 0.000 0.748 650 L CB -0.395 41.720 42.059 0.094 0.000 0.891 650 L HN 0.571 nan 8.230 nan 0.000 0.431 651 W N 1.301 122.617 121.300 0.027 0.000 2.335 651 W HA -0.278 4.375 4.660 -0.012 0.000 0.311 651 W C 1.992 178.554 176.519 0.072 0.000 1.213 651 W CA 2.126 59.497 57.345 0.043 0.000 1.274 651 W CB -0.643 28.840 29.460 0.039 0.000 1.148 651 W HN 0.329 nan 8.180 nan 0.000 0.498 652 N N 0.251 118.993 118.700 0.071 0.000 2.149 652 N HA -0.223 4.514 4.740 -0.005 0.000 0.188 652 N C 1.676 177.127 175.510 -0.099 0.000 1.019 652 N CA 1.823 54.843 53.050 -0.050 0.000 0.857 652 N CB -0.373 38.160 38.487 0.076 0.000 0.997 652 N HN 0.302 nan 8.380 nan 0.000 0.426 653 E N 0.816 120.995 120.200 -0.035 0.000 2.047 653 E HA -0.127 4.220 4.350 -0.005 0.000 0.191 653 E C 2.064 178.643 176.600 -0.034 0.000 0.987 653 E CA 0.704 57.089 56.400 -0.025 0.000 0.799 653 E CB -0.053 29.652 29.700 0.008 0.000 0.752 653 E HN 0.343 nan 8.360 nan 0.000 0.449 654 L N 1.000 122.201 121.223 -0.036 0.000 2.042 654 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 654 L C 2.432 179.361 176.870 0.100 0.000 1.076 654 L CA 0.970 55.850 54.840 0.067 0.000 0.749 654 L CB -0.326 41.728 42.059 -0.009 0.000 0.893 654 L HN 0.012 nan 8.230 nan 0.000 0.432 655 K N 0.055 120.317 120.400 -0.230 0.000 2.097 655 K HA -0.048 4.269 4.320 -0.005 0.000 0.205 655 K C 2.180 178.617 176.600 -0.271 0.000 1.050 655 K CA 1.341 57.423 56.287 -0.342 0.000 0.938 655 K CB -0.411 31.750 32.500 -0.566 0.000 0.718 655 K HN 0.269 nan 8.250 nan 0.000 0.442 656 A N 1.430 124.141 122.820 -0.181 0.000 1.933 656 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 656 A C 1.644 179.141 177.584 -0.145 0.000 1.175 656 A CA 1.154 53.109 52.037 -0.137 0.000 0.628 656 A CB -0.236 18.715 19.000 -0.083 0.000 0.814 656 A HN 0.248 nan 8.150 nan 0.000 0.444 657 R N -0.478 119.954 120.500 -0.114 0.000 2.721 657 R HA 0.169 4.506 4.340 -0.005 0.000 0.296 657 R C 1.058 177.214 176.300 -0.239 0.000 1.174 657 R CA 0.161 56.204 56.100 -0.096 0.000 1.129 657 R CB 0.012 30.320 30.300 0.013 0.000 1.316 657 R HN 0.701 nan 8.270 nan 0.000 0.571 658 E N 1.166 121.034 120.200 -0.553 0.000 2.209 658 E HA -0.180 4.166 4.350 -0.005 0.000 0.196 658 E C 1.467 177.553 176.600 -0.856 0.000 0.993 658 E CA 1.585 57.195 56.400 -1.317 0.000 0.819 658 E CB 0.211 29.168 29.700 -1.238 0.000 0.745 658 E HN 0.332 nan 8.360 nan 0.000 0.477 659 S N -0.146 115.300 115.700 -0.423 0.000 2.507 659 S HA -0.116 4.351 4.470 -0.005 0.000 0.235 659 S C 1.383 175.903 174.600 -0.133 0.000 0.988 659 S CA 0.893 58.949 58.200 -0.240 0.000 0.944 659 S CB -0.079 63.026 63.200 -0.157 0.000 0.762 659 S HN 0.310 nan 8.310 nan 0.000 0.526 660 E N -0.428 119.717 120.200 -0.093 0.000 2.474 660 E HA 0.047 4.394 4.350 -0.005 0.000 0.194 660 E C 0.981 177.694 176.600 0.188 0.000 1.041 660 E CA -0.013 56.415 56.400 0.047 0.000 0.874 660 E CB -0.041 29.701 29.700 0.070 0.000 0.914 660 E HN 0.581 nan 8.360 nan 0.000 0.498 661 W N 1.537 122.805 121.300 -0.054 0.000 2.333 661 W HA -0.116 4.539 4.660 -0.009 0.000 0.316 661 W C 2.555 179.052 176.519 -0.037 0.000 1.215 661 W CA 0.999 58.312 57.345 -0.053 0.000 1.278 661 W CB -1.325 28.093 29.460 -0.069 0.000 1.154 661 W HN 0.091 nan 8.180 nan 0.000 0.486 662 A N 1.115 124.057 122.820 0.203 0.000 1.892 662 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 662 A C 1.939 179.568 177.584 0.075 0.000 1.188 662 A CA 2.623 54.727 52.037 0.111 0.000 0.631 662 A CB -1.220 17.817 19.000 0.063 0.000 0.822 662 A HN 0.558 nan 8.150 nan 0.000 0.447 663 E N -0.714 119.524 120.200 0.063 0.000 2.265 663 E HA -0.171 4.176 4.350 -0.005 0.000 0.196 663 E C 0.768 177.393 176.600 0.041 0.000 0.996 663 E CA 1.230 57.655 56.400 0.041 0.000 0.832 663 E CB -0.405 29.313 29.700 0.030 0.000 0.756 663 E HN 0.597 nan 8.360 nan 0.000 0.491 664 N N 1.176 119.911 118.700 0.057 0.000 2.268 664 N HA -0.014 4.723 4.740 -0.005 0.000 0.204 664 N C -0.591 174.934 175.510 0.025 0.000 1.124 664 N CA 0.408 53.481 53.050 0.038 0.000 0.838 664 N CB 0.401 38.913 38.487 0.042 0.000 0.994 664 N HN 0.153 nan 8.380 nan 0.000 0.489 665 D N 0.716 121.137 120.400 0.036 0.000 2.870 665 D HA -0.180 4.457 4.640 -0.005 0.000 0.228 665 D C -0.228 176.081 176.300 0.014 0.000 1.147 665 D CA 0.685 54.702 54.000 0.027 0.000 0.757 665 D CB -1.299 39.510 40.800 0.015 0.000 1.091 665 D HN 0.410 nan 8.370 nan 0.000 0.429 666 I N 0.675 121.256 120.570 0.018 0.000 2.304 666 I HA 0.074 4.241 4.170 -0.005 0.000 0.291 666 I C 1.639 177.761 176.117 0.008 0.000 1.018 666 I CA -0.370 60.900 61.300 -0.050 0.000 1.260 666 I CB 1.231 39.124 38.000 -0.178 0.000 1.390 666 I HN -0.229 nan 8.210 nan 0.000 0.475 667 K N 4.052 124.446 120.400 -0.009 0.000 2.228 667 K HA 0.176 4.493 4.320 -0.005 0.000 0.202 667 K C 0.772 177.399 176.600 0.044 0.000 1.051 667 K CA 0.223 56.537 56.287 0.046 0.000 0.960 667 K CB 0.237 32.770 32.500 0.056 0.000 0.743 667 K HN 0.830 nan 8.250 nan 0.000 0.458 668 G N 0.188 108.907 108.800 -0.136 0.000 2.556 668 G HA2 0.452 4.409 3.960 -0.005 0.000 0.294 668 G HA3 0.452 4.409 3.960 -0.005 0.000 0.294 668 G C -1.732 172.659 174.900 -0.848 0.000 1.516 668 G CA -0.855 44.051 45.100 -0.324 0.000 0.824 668 G HN -0.024 nan 8.290 nan 0.000 0.535 669 I N 0.676 120.637 120.570 -1.014 0.000 2.533 669 I HA 0.467 4.634 4.170 -0.005 0.000 0.290 669 I C -1.235 174.549 176.117 -0.554 0.000 1.056 669 I CA -0.881 59.903 61.300 -0.860 0.000 1.057 669 I CB 2.254 39.744 38.000 -0.850 0.000 1.240 669 I HN 0.422 nan 8.210 nan 0.000 0.423 670 Y N 5.235 125.621 120.300 0.143 0.000 2.485 670 Y HA 0.586 5.133 4.550 -0.006 0.000 0.345 670 Y C -0.547 175.293 175.900 -0.100 0.000 0.998 670 Y CA -1.221 56.929 58.100 0.084 0.000 1.059 670 Y CB 1.702 40.159 38.460 -0.005 0.000 1.234 670 Y HN 0.339 nan 8.280 nan 0.000 0.461 671 L N 5.436 126.497 121.223 -0.269 0.000 2.287 671 L HA 0.716 5.053 4.340 -0.005 0.000 0.287 671 L C -0.580 176.132 176.870 -0.263 0.000 1.022 671 L CA -0.612 53.911 54.840 -0.529 0.000 0.814 671 L CB 0.390 41.666 42.059 -1.305 0.000 1.217 671 L HN 0.652 nan 8.230 nan 0.000 0.420 672 I N 1.948 122.419 120.570 -0.166 0.000 3.145 672 I HA 1.012 5.178 4.170 -0.005 0.000 0.313 672 I C 0.681 176.755 176.117 -0.072 0.000 1.122 672 I CA -0.338 60.905 61.300 -0.094 0.000 0.987 672 I CB 1.671 39.638 38.000 -0.054 0.000 1.236 672 I HN 0.834 nan 8.210 nan 0.000 0.453 673 G N 2.358 111.142 108.800 -0.027 0.000 2.564 673 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.273 673 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.273 673 G C 0.241 175.116 174.900 -0.042 0.000 1.242 673 G CA 0.688 45.784 45.100 -0.007 0.000 0.951 673 G HN 0.853 nan 8.290 nan 0.000 0.564 674 D N 0.529 120.896 120.400 -0.055 0.000 2.218 674 D HA 0.042 4.679 4.640 -0.005 0.000 0.204 674 D C 2.702 178.933 176.300 -0.114 0.000 0.976 674 D CA 1.848 55.784 54.000 -0.107 0.000 0.853 674 D CB -0.629 40.070 40.800 -0.169 0.000 0.939 674 D HN 0.821 nan 8.370 nan 0.000 0.481 675 A N 0.721 123.481 122.820 -0.101 0.000 2.019 675 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 675 A C 2.095 179.590 177.584 -0.149 0.000 1.164 675 A CA 1.389 53.362 52.037 -0.106 0.000 0.644 675 A CB -0.326 18.617 19.000 -0.094 0.000 0.805 675 A HN 0.237 nan 8.150 nan 0.000 0.449 676 E N -0.812 119.292 120.200 -0.161 0.000 2.060 676 E HA 0.296 4.642 4.350 -0.005 0.000 0.189 676 E C 0.298 176.833 176.600 -0.108 0.000 0.974 676 E CA 0.792 57.084 56.400 -0.179 0.000 0.808 676 E CB 0.108 29.713 29.700 -0.158 0.000 0.768 676 E HN 0.521 nan 8.360 nan 0.000 0.453 677 A N 0.800 123.568 122.820 -0.087 0.000 2.547 677 A HA 0.412 4.729 4.320 -0.005 0.000 0.298 677 A C -2.858 174.673 177.584 -0.088 0.000 1.062 677 A CA -1.208 50.785 52.037 -0.074 0.000 0.748 677 A CB 1.115 20.084 19.000 -0.051 0.000 1.288 677 A HN -0.076 nan 8.150 nan 0.000 0.396 678 P HA 0.231 nan 4.420 nan 0.000 0.261 678 P C -0.428 176.808 177.300 -0.106 0.000 1.183 678 P CA 0.401 63.403 63.100 -0.164 0.000 0.761 678 P CB 0.398 31.955 31.700 -0.240 0.000 0.785 679 R N 2.342 122.796 120.500 -0.076 0.000 2.922 679 R HA 0.540 4.877 4.340 -0.005 0.000 0.256 679 R C -0.069 176.242 176.300 0.019 0.000 1.138 679 R CA -1.279 54.808 56.100 -0.021 0.000 0.995 679 R CB 0.475 30.786 30.300 0.018 0.000 1.226 679 R HN 0.348 nan 8.270 nan 0.000 0.481 680 L N 1.414 122.666 121.223 0.049 0.000 2.436 680 L HA 0.223 4.560 4.340 -0.005 0.000 0.265 680 L C 2.050 178.994 176.870 0.124 0.000 1.168 680 L CA -0.182 54.731 54.840 0.123 0.000 0.815 680 L CB 0.390 42.502 42.059 0.089 0.000 1.109 680 L HN 0.527 nan 8.230 nan 0.000 0.462 681 I N 1.602 122.266 120.570 0.157 0.000 2.236 681 I HA -0.348 3.819 4.170 -0.005 0.000 0.249 681 I C 2.524 178.668 176.117 0.044 0.000 1.102 681 I CA 1.642 62.993 61.300 0.084 0.000 1.365 681 I CB -0.299 37.684 38.000 -0.028 0.000 1.051 681 I HN 0.860 nan 8.210 nan 0.000 0.420 682 A N 0.287 123.137 122.820 0.051 0.000 1.902 682 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 682 A C 1.976 179.646 177.584 0.143 0.000 1.181 682 A CA 2.028 54.114 52.037 0.081 0.000 0.623 682 A CB -0.467 18.566 19.000 0.055 0.000 0.818 682 A HN 0.360 nan 8.150 nan 0.000 0.443 683 D N -0.261 120.212 120.400 0.122 0.000 2.234 683 D HA 0.090 4.727 4.640 -0.005 0.000 0.205 683 D C 2.204 178.641 176.300 0.227 0.000 0.962 683 D CA 1.141 55.244 54.000 0.171 0.000 0.855 683 D CB -0.269 40.580 40.800 0.082 0.000 0.951 683 D HN 0.412 nan 8.370 nan 0.000 0.500 684 A N 0.620 123.533 122.820 0.155 0.000 1.877 684 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 684 A C 2.354 180.037 177.584 0.165 0.000 1.186 684 A CA 1.974 54.092 52.037 0.134 0.000 0.620 684 A CB -0.946 18.123 19.000 0.114 0.000 0.822 684 A HN 0.175 nan 8.150 nan 0.000 0.443 685 T N -0.630 114.043 114.554 0.198 0.000 2.720 685 T HA -0.166 4.181 4.350 -0.005 0.000 0.268 685 T C 1.597 176.444 174.700 0.246 0.000 1.037 685 T CA 1.645 63.891 62.100 0.242 0.000 1.144 685 T CB -0.428 68.634 68.868 0.323 0.000 0.864 685 T HN 0.521 nan 8.240 nan 0.000 0.444 686 F N 2.629 122.665 119.950 0.145 0.000 2.134 686 F HA -0.179 4.344 4.527 -0.006 0.000 0.299 686 F C 2.599 178.511 175.800 0.186 0.000 1.097 686 F CA 1.806 59.911 58.000 0.175 0.000 1.264 686 F CB -0.867 38.216 39.000 0.138 0.000 1.001 686 F HN 0.235 nan 8.300 nan 0.000 0.479 687 T N -2.006 112.578 114.554 0.050 0.000 2.746 687 T HA -0.081 4.266 4.350 -0.005 0.000 0.267 687 T C 2.307 176.928 174.700 -0.133 0.000 1.039 687 T CA 1.208 63.257 62.100 -0.084 0.000 1.142 687 T CB -1.625 67.272 68.868 0.048 0.000 0.866 687 T HN 0.335 nan 8.240 nan 0.000 0.444 688 G N 0.339 109.110 108.800 -0.049 0.000 2.418 688 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.217 688 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.217 688 G C 1.394 176.214 174.900 -0.134 0.000 1.158 688 G CA 0.986 46.047 45.100 -0.065 0.000 0.771 688 G HN 0.723 nan 8.290 nan 0.000 0.545 689 H N 0.014 118.960 119.070 -0.207 0.000 2.387 689 H HA 0.050 4.603 4.556 -0.006 0.000 0.299 689 H C 2.599 177.627 175.328 -0.500 0.000 1.090 689 H CA 1.704 57.569 56.048 -0.306 0.000 1.332 689 H CB 0.021 29.641 29.762 -0.238 0.000 1.386 689 H HN 0.267 nan 8.280 nan 0.000 0.516 690 R N 0.304 120.583 120.500 -0.368 0.000 2.062 690 R HA -0.106 4.231 4.340 -0.005 0.000 0.229 690 R C 2.319 178.490 176.300 -0.215 0.000 1.128 690 R CA 1.553 57.485 56.100 -0.279 0.000 0.960 690 R CB -0.232 29.900 30.300 -0.279 0.000 0.855 690 R HN 0.402 nan 8.270 nan 0.000 0.432 691 V N -1.350 118.431 119.914 -0.221 0.000 2.407 691 V HA -0.084 4.033 4.120 -0.005 0.000 0.248 691 V C 2.353 178.293 176.094 -0.256 0.000 1.055 691 V CA 1.651 63.815 62.300 -0.226 0.000 1.049 691 V CB -1.196 30.508 31.823 -0.199 0.000 0.662 691 V HN 0.342 nan 8.190 nan 0.000 0.455 692 A N 0.831 123.479 122.820 -0.287 0.000 1.877 692 A HA -0.156 4.161 4.320 -0.005 0.000 0.216 692 A C 2.406 179.806 177.584 -0.306 0.000 1.186 692 A CA 1.910 53.752 52.037 -0.324 0.000 0.620 692 A CB -0.583 18.193 19.000 -0.373 0.000 0.822 692 A HN 0.498 nan 8.150 nan 0.000 0.443 693 R N -0.106 120.179 120.500 -0.357 0.000 2.148 693 R HA -0.045 4.292 4.340 -0.005 0.000 0.227 693 R C 0.457 176.700 176.300 -0.096 0.000 1.103 693 R CA 1.270 57.207 56.100 -0.271 0.000 0.983 693 R CB -0.236 29.762 30.300 -0.503 0.000 0.874 693 R HN 0.691 nan 8.270 nan 0.000 0.451 694 E N 0.065 120.205 120.200 -0.100 0.000 2.585 694 E HA 0.068 4.414 4.350 -0.005 0.000 0.206 694 E C 0.863 177.389 176.600 -0.124 0.000 1.007 694 E CA -0.278 56.093 56.400 -0.049 0.000 1.028 694 E CB 0.214 29.917 29.700 0.004 0.000 1.087 694 E HN 0.052 nan 8.360 nan 0.000 0.455 695 I N 1.418 121.889 120.570 -0.165 0.000 2.530 695 I HA -0.228 3.939 4.170 -0.005 0.000 0.257 695 I C 1.592 177.656 176.117 -0.089 0.000 1.179 695 I CA 1.404 62.582 61.300 -0.203 0.000 1.440 695 I CB 0.350 38.169 38.000 -0.303 0.000 1.087 695 I HN 0.004 nan 8.210 nan 0.000 0.440 696 E N 0.598 120.789 120.200 -0.016 0.000 2.479 696 E HA 0.055 4.402 4.350 -0.005 0.000 0.193 696 E C 0.524 177.141 176.600 0.028 0.000 1.049 696 E CA 0.076 56.501 56.400 0.041 0.000 0.870 696 E CB -0.124 29.627 29.700 0.085 0.000 0.944 696 E HN 0.508 nan 8.360 nan 0.000 0.492 697 E N 0.468 120.667 120.200 -0.002 0.000 2.410 697 E HA 0.135 4.482 4.350 -0.005 0.000 0.255 697 E C 1.183 177.791 176.600 0.013 0.000 1.194 697 E CA 0.202 56.605 56.400 0.006 0.000 0.955 697 E CB 0.606 30.303 29.700 -0.004 0.000 0.988 697 E HN -0.010 nan 8.360 nan 0.000 0.461 698 A N 1.896 124.731 122.820 0.026 0.000 1.892 698 A HA -0.208 4.108 4.320 -0.005 0.000 0.218 698 A C 1.114 178.729 177.584 0.051 0.000 1.188 698 A CA 1.853 53.915 52.037 0.042 0.000 0.631 698 A CB -0.153 18.870 19.000 0.039 0.000 0.822 698 A HN 0.468 nan 8.150 nan 0.000 0.447 699 N N -1.410 117.306 118.700 0.027 0.000 2.690 699 N HA 0.345 5.082 4.740 -0.005 0.000 0.255 699 N C -2.635 172.841 175.510 -0.057 0.000 1.195 699 N CA -2.039 51.030 53.050 0.033 0.000 0.790 699 N CB 1.190 39.717 38.487 0.067 0.000 1.216 699 N HN -0.145 nan 8.380 nan 0.000 0.528 700 P HA -0.149 nan 4.420 nan 0.000 0.220 700 P C 1.094 178.210 177.300 -0.308 0.000 1.144 700 P CA 0.917 63.778 63.100 -0.398 0.000 0.800 700 P CB 0.481 31.626 31.700 -0.924 0.000 0.772 701 Q N -0.688 119.016 119.800 -0.161 0.000 2.170 701 Q HA -0.072 4.265 4.340 -0.005 0.000 0.203 701 Q C 0.449 176.452 176.000 0.004 0.000 0.976 701 Q CA 1.217 57.018 55.803 -0.004 0.000 0.858 701 Q CB -0.159 28.673 28.738 0.155 0.000 0.907 701 Q HN 0.118 nan 8.270 nan 0.000 0.433 702 I N 0.673 121.249 120.570 0.010 0.000 2.474 702 I HA 0.453 4.620 4.170 -0.005 0.000 0.294 702 I C -0.318 175.820 176.117 0.035 0.000 1.005 702 I CA -1.313 60.007 61.300 0.033 0.000 1.113 702 I CB 0.836 38.861 38.000 0.041 0.000 1.289 702 I HN 0.046 nan 8.210 nan 0.000 0.436 703 A N 7.066 129.930 122.820 0.072 0.000 2.498 703 A HA 0.390 4.707 4.320 -0.005 0.000 0.239 703 A C 0.397 178.022 177.584 0.070 0.000 1.068 703 A CA -0.241 51.858 52.037 0.104 0.000 0.766 703 A CB -0.003 19.108 19.000 0.186 0.000 1.003 703 A HN 0.707 nan 8.150 nan 0.000 0.497 704 I N 0.026 120.640 120.570 0.073 0.000 2.823 704 I HA 0.484 4.651 4.170 -0.005 0.000 0.290 704 I C -2.294 173.826 176.117 0.005 0.000 1.091 704 I CA -2.079 59.242 61.300 0.035 0.000 1.365 704 I CB -0.120 37.907 38.000 0.046 0.000 1.427 704 I HN 0.321 nan 8.210 nan 0.000 0.583 705 P HA 0.117 nan 4.420 nan 0.000 0.268 705 P C -1.437 175.784 177.300 -0.132 0.000 1.208 705 P CA 0.311 63.300 63.100 -0.186 0.000 0.777 705 P CB 0.150 31.749 31.700 -0.169 0.000 0.875 706 Y N -1.717 118.539 120.300 -0.073 0.000 2.549 706 Y HA 0.563 5.110 4.550 -0.006 0.000 0.339 706 Y C 0.140 175.980 175.900 -0.100 0.000 1.053 706 Y CA -1.626 56.401 58.100 -0.122 0.000 1.105 706 Y CB 1.151 39.510 38.460 -0.167 0.000 1.258 706 Y HN 0.059 nan 8.280 nan 0.000 0.478 707 K N 2.689 123.152 120.400 0.105 0.000 2.416 707 K HA 0.193 4.509 4.320 -0.005 0.000 0.283 707 K C -0.570 176.167 176.600 0.228 0.000 1.037 707 K CA -0.030 56.294 56.287 0.062 0.000 0.995 707 K CB 0.460 32.891 32.500 -0.114 0.000 0.938 707 K HN 0.660 nan 8.250 nan 0.000 0.475 708 R N 2.361 122.962 120.500 0.169 0.000 2.368 708 R HA 0.122 4.459 4.340 -0.005 0.000 0.302 708 R C -0.275 176.126 176.300 0.169 0.000 1.002 708 R CA -0.414 55.802 56.100 0.192 0.000 0.929 708 R CB 1.118 31.481 30.300 0.104 0.000 1.073 708 R HN 0.547 nan 8.270 nan 0.000 0.464 709 E N 2.245 122.541 120.200 0.160 0.000 2.490 709 E HA 0.143 4.490 4.350 -0.005 0.000 0.232 709 E C -0.816 175.829 176.600 0.075 0.000 1.091 709 E CA -0.133 56.338 56.400 0.117 0.000 1.050 709 E CB 1.300 31.058 29.700 0.096 0.000 1.342 709 E HN 0.411 nan 8.360 nan 0.000 0.454 710 T N 1.485 116.081 114.554 0.070 0.000 2.893 710 T HA 0.317 4.664 4.350 -0.005 0.000 0.291 710 T C 0.258 174.991 174.700 0.055 0.000 1.028 710 T CA -0.606 61.527 62.100 0.054 0.000 0.995 710 T CB 1.773 70.672 68.868 0.051 0.000 1.051 710 T HN 0.325 nan 8.240 nan 0.000 0.470 711 I N 2.348 122.951 120.570 0.056 0.000 2.872 711 I HA 0.345 4.512 4.170 -0.005 0.000 0.291 711 I C 0.229 176.390 176.117 0.073 0.000 1.216 711 I CA -0.111 61.228 61.300 0.066 0.000 1.424 711 I CB 0.350 38.401 38.000 0.084 0.000 1.351 711 I HN 0.714 nan 8.210 nan 0.000 0.592 712 A N 8.663 131.515 122.820 0.054 0.000 2.260 712 A HA 0.179 4.496 4.320 -0.005 0.000 0.314 712 A C -0.445 177.172 177.584 0.055 0.000 1.257 712 A CA -0.635 51.432 52.037 0.050 0.000 0.871 712 A CB 0.317 19.318 19.000 0.002 0.000 1.166 712 A HN 0.902 nan 8.150 nan 0.000 0.522 713 W N 3.178 124.419 121.300 -0.099 0.000 2.347 713 W HA 0.324 4.981 4.660 -0.005 0.000 0.333 713 W C 0.755 177.066 176.519 -0.347 0.000 1.383 713 W CA 1.750 59.007 57.345 -0.148 0.000 1.283 713 W CB 0.375 29.791 29.460 -0.073 0.000 1.253 713 W HN 1.368 nan 8.180 nan 0.000 0.563 714 G N 3.387 111.361 108.800 -1.376 0.000 2.231 714 G HA2 -0.225 3.731 3.960 -0.005 0.000 0.206 714 G HA3 -0.225 3.731 3.960 -0.005 0.000 0.206 714 G C -0.144 174.025 174.900 -1.218 0.000 0.996 714 G CA 0.028 43.943 45.100 -1.976 0.000 0.645 714 G HN 0.540 nan 8.290 nan 0.000 0.498 715 T N 4.028 118.210 114.554 -0.620 0.000 2.791 715 T HA 0.604 4.951 4.350 -0.005 0.000 0.288 715 T C -2.444 172.184 174.700 -0.120 0.000 0.999 715 T CA -0.777 61.156 62.100 -0.278 0.000 0.952 715 T CB 2.829 71.604 68.868 -0.155 0.000 0.938 715 T HN 0.240 nan 8.240 nan 0.000 0.444 716 P HA 0.169 nan 4.420 nan 0.000 0.278 716 P C 0.603 177.941 177.300 0.063 0.000 1.238 716 P CA -0.442 62.698 63.100 0.067 0.000 0.794 716 P CB 1.114 32.867 31.700 0.089 0.000 0.955 717 H N 2.607 121.689 119.070 0.020 0.000 2.389 717 H HA -0.004 4.549 4.556 -0.005 0.000 0.299 717 H C 0.329 175.663 175.328 0.010 0.000 1.081 717 H CA 0.653 56.706 56.048 0.009 0.000 1.345 717 H CB 0.264 30.034 29.762 0.013 0.000 1.393 717 H HN 0.239 nan 8.280 nan 0.000 0.520 718 M N 2.658 122.280 119.600 0.036 0.000 2.146 718 M HA 0.257 4.734 4.480 -0.005 0.000 0.352 718 M C -2.491 173.786 176.300 -0.040 0.000 1.343 718 M CA -2.093 53.201 55.300 -0.010 0.000 1.115 718 M CB 1.108 33.747 32.600 0.065 0.000 1.657 718 M HN -0.156 nan 8.290 nan 0.000 0.471 719 P HA 0.230 nan 4.420 nan 0.000 0.262 719 P C 0.482 177.770 177.300 -0.020 0.000 1.199 719 P CA 0.908 63.978 63.100 -0.050 0.000 0.763 719 P CB 0.418 32.086 31.700 -0.054 0.000 0.790 720 G N 2.349 111.142 108.800 -0.012 0.000 2.162 720 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.260 720 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.260 720 G C 0.646 175.548 174.900 0.003 0.000 0.976 720 G CA -0.149 44.949 45.100 -0.003 0.000 0.655 720 G HN 0.861 nan 8.290 nan 0.000 0.533 721 G N -0.612 108.195 108.800 0.012 0.000 2.621 721 G HA2 0.447 4.404 3.960 -0.005 0.000 0.271 721 G HA3 0.447 4.404 3.960 -0.005 0.000 0.271 721 G C -0.120 174.788 174.900 0.015 0.000 1.236 721 G CA 0.138 45.248 45.100 0.017 0.000 0.958 721 G HN 0.473 nan 8.290 nan 0.000 0.512 722 N N -0.459 118.231 118.700 -0.016 0.000 2.424 722 N HA 0.263 5.000 4.740 -0.005 0.000 0.271 722 N C 0.618 176.072 175.510 -0.094 0.000 0.985 722 N CA -1.112 51.884 53.050 -0.090 0.000 0.921 722 N CB 1.220 39.625 38.487 -0.136 0.000 1.149 722 N HN 0.352 nan 8.380 nan 0.000 0.492 723 F N 1.953 121.813 119.950 -0.151 0.000 2.664 723 F HA 0.416 4.939 4.527 -0.005 0.000 0.296 723 F C 0.519 176.194 175.800 -0.208 0.000 1.125 723 F CA -0.201 57.671 58.000 -0.213 0.000 1.444 723 F CB -0.042 38.716 39.000 -0.404 0.000 1.114 723 F HN 0.097 nan 8.300 nan 0.000 0.576 724 K N 1.688 121.535 120.400 -0.921 0.000 2.219 724 K HA 0.296 4.613 4.320 -0.005 0.000 0.258 724 K C 0.033 176.522 176.600 -0.184 0.000 1.008 724 K CA -0.563 55.401 56.287 -0.538 0.000 0.928 724 K CB 1.086 33.226 32.500 -0.601 0.000 0.983 724 K HN 0.132 nan 8.250 nan 0.000 0.484 725 I N 2.280 122.805 120.570 -0.074 0.000 2.598 725 I HA -0.063 4.103 4.170 -0.005 0.000 0.284 725 I C 0.133 176.078 176.117 -0.287 0.000 1.140 725 I CA 0.808 61.994 61.300 -0.190 0.000 1.420 725 I CB 0.160 38.030 38.000 -0.216 0.000 1.387 725 I HN 0.432 nan 8.210 nan 0.000 0.553 726 E N 6.288 126.285 120.200 -0.338 0.000 2.255 726 E HA 0.315 4.662 4.350 -0.005 0.000 0.256 726 E C -1.537 174.908 176.600 -0.259 0.000 0.887 726 E CA -0.702 55.555 56.400 -0.239 0.000 0.782 726 E CB 1.534 31.155 29.700 -0.132 0.000 1.214 726 E HN 0.329 nan 8.360 nan 0.000 0.417 727 Y N 1.509 121.809 120.300 0.000 0.000 2.304 727 Y HA 0.170 4.717 4.550 -0.005 0.000 0.328 727 Y C 0.712 176.611 175.900 -0.002 0.000 1.123 727 Y CA -0.510 57.591 58.100 0.001 0.000 1.218 727 Y CB 0.855 39.317 38.460 0.002 0.000 1.207 727 Y HN 0.163 nan 8.280 nan 0.000 0.495 728 K N 4.076 124.578 120.400 0.169 0.000 2.183 728 K HA 0.352 4.668 4.320 -0.005 0.000 0.272 728 K C -0.564 176.081 176.600 0.076 0.000 1.113 728 K CA -0.267 56.073 56.287 0.088 0.000 0.949 728 K CB -0.085 32.451 32.500 0.060 0.000 1.365 728 K HN 0.514 nan 8.250 nan 0.000 0.420 729 V N 0.000 119.953 119.914 0.065 0.000 2.409 729 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 729 V CA 0.000 62.324 62.300 0.039 0.000 1.235 729 V CB 0.000 31.846 31.823 0.039 0.000 1.184 729 V HN 0.000 nan 8.190 nan 0.000 0.556