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 2bab_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISKDSRIAI IGAGPAGLAA GMYLEQAGFH DYTILERTDH VGGKCHSPNY DATA SEQUENCE HGRRYEMGAI MGVPSYDTIQ EIMDRTGDKV DGPKLRREFL HEDGEIYVPE DATA SEQUENCE KDPVRGPQVM AAVQKLGQLL ATKYQGYDAN GHYNKVHEDL MLPFDEFLAL DATA SEQUENCE NGCEAARDLW INPFTAFGYG HFDNVPAAYV LKYLDFVTMM SFAKGDLWTW DATA SEQUENCE ADGTQAMFEH LNATLEHPAE RNVDITRITR EDGKVHIHTT DWDRESDVLV DATA SEQUENCE LTVPLEKFLD YSDADDDERE YFSKIIHQQY MVDACLVKEY PTISGYVPDN DATA SEQUENCE MRPERLGHVM VYYHRWADDP HQIITTYLLR NHPDYADKTQ EECRQMVLDD DATA SEQUENCE METFGHPVEK IIEEQTWYYF PHVSSEDYKA GWYEKVEGMQ GRRNTFYAGE DATA SEQUENCE IMSFGNFDEV CHYSKDLVTR FFV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 I N 3.138 123.763 120.570 0.092 0.000 2.412 3 I HA 0.453 4.631 4.170 0.013 0.000 0.296 3 I C 0.475 176.783 176.117 0.319 0.000 0.987 3 I CA -0.637 60.737 61.300 0.124 0.000 1.180 3 I CB 1.971 39.916 38.000 -0.091 0.000 1.340 3 I HN 0.361 nan 8.210 nan 0.000 0.455 4 S N 5.676 121.513 115.700 0.228 0.000 2.564 4 S HA 0.154 4.632 4.470 0.013 0.000 0.278 4 S C 0.997 175.712 174.600 0.192 0.000 1.333 4 S CA -0.507 57.790 58.200 0.161 0.000 1.048 4 S CB 0.988 64.248 63.200 0.099 0.000 0.900 4 S HN 0.526 nan 8.310 nan 0.000 0.505 5 K N 1.897 122.239 120.400 -0.096 0.000 2.360 5 K HA -0.055 4.273 4.320 0.013 0.000 0.201 5 K C 0.500 177.102 176.600 0.003 0.000 1.046 5 K CA 0.967 57.047 56.287 -0.344 0.000 0.945 5 K CB -0.361 31.905 32.500 -0.390 0.000 0.750 5 K HN 0.698 nan 8.250 nan 0.000 0.464 6 D N 0.840 121.284 120.400 0.073 0.000 2.339 6 D HA 0.016 4.664 4.640 0.013 0.000 0.217 6 D C -0.216 176.167 176.300 0.139 0.000 1.050 6 D CA 0.130 54.188 54.000 0.097 0.000 0.856 6 D CB 0.346 41.183 40.800 0.061 0.000 0.922 6 D HN -0.035 nan 8.370 nan 0.000 0.518 7 S N 0.992 116.818 115.700 0.210 0.000 2.549 7 S HA 0.148 4.626 4.470 0.013 0.000 0.283 7 S C 0.584 175.302 174.600 0.196 0.000 1.320 7 S CA -0.308 58.016 58.200 0.207 0.000 1.058 7 S CB 0.983 64.342 63.200 0.265 0.000 0.882 7 S HN 0.111 nan 8.310 nan 0.000 0.498 8 R N 2.120 122.698 120.500 0.130 0.000 2.248 8 R HA 0.290 4.638 4.340 0.013 0.000 0.337 8 R C -0.627 175.747 176.300 0.123 0.000 1.085 8 R CA 0.132 56.288 56.100 0.094 0.000 0.934 8 R CB -0.151 30.171 30.300 0.036 0.000 1.034 8 R HN 0.540 nan 8.270 nan 0.000 0.465 9 I N 2.371 123.033 120.570 0.153 0.000 2.321 9 I HA 0.281 4.459 4.170 0.013 0.000 0.291 9 I C 0.209 176.409 176.117 0.139 0.000 0.998 9 I CA -0.510 60.892 61.300 0.170 0.000 1.227 9 I CB 1.807 39.919 38.000 0.187 0.000 1.368 9 I HN 0.572 nan 8.210 nan 0.000 0.466 10 A N 8.197 131.092 122.820 0.126 0.000 2.252 10 A HA 0.697 5.025 4.320 0.013 0.000 0.309 10 A C -0.356 177.299 177.584 0.119 0.000 1.285 10 A CA -0.376 51.734 52.037 0.120 0.000 0.900 10 A CB 0.062 19.136 19.000 0.123 0.000 1.157 10 A HN 0.698 nan 8.150 nan 0.000 0.536 11 I N 4.246 124.887 120.570 0.118 0.000 2.312 11 I HA 0.238 4.416 4.170 0.013 0.000 0.290 11 I C -0.556 175.618 176.117 0.095 0.000 1.008 11 I CA -0.532 60.822 61.300 0.090 0.000 1.226 11 I CB 1.233 39.278 38.000 0.075 0.000 1.371 11 I HN 0.413 nan 8.210 nan 0.000 0.468 12 I N 5.668 126.288 120.570 0.083 0.000 2.304 12 I HA 0.537 4.715 4.170 0.013 0.000 0.291 12 I C 0.696 176.850 176.117 0.061 0.000 1.018 12 I CA -0.282 61.070 61.300 0.087 0.000 1.260 12 I CB 0.118 38.189 38.000 0.119 0.000 1.390 12 I HN 0.817 nan 8.210 nan 0.000 0.475 13 G N 4.725 113.554 108.800 0.048 0.000 3.225 13 G HA2 0.180 4.148 3.960 0.013 0.000 0.686 13 G HA3 0.180 4.148 3.960 0.013 0.000 0.686 13 G C -0.343 174.570 174.900 0.022 0.000 1.105 13 G CA -0.386 44.728 45.100 0.023 0.000 0.831 13 G HN 0.999 nan 8.290 nan 0.000 0.578 14 A N 1.682 124.506 122.820 0.005 0.000 2.965 14 A HA 0.788 5.116 4.320 0.013 0.000 0.304 14 A C 1.295 178.864 177.584 -0.025 0.000 1.214 14 A CA 1.053 53.097 52.037 0.011 0.000 0.977 14 A CB -0.197 18.819 19.000 0.027 0.000 1.127 14 A HN 2.121 nan 8.150 nan 0.000 0.572 15 G N -0.117 108.651 108.800 -0.054 0.000 2.543 15 G HA2 0.441 4.409 3.960 0.013 0.000 0.290 15 G HA3 0.441 4.409 3.960 0.013 0.000 0.290 15 G C -1.342 173.425 174.900 -0.221 0.000 1.310 15 G CA -1.211 43.807 45.100 -0.138 0.000 1.025 15 G HN 0.114 nan 8.290 nan 0.000 0.502 16 P HA -0.164 nan 4.420 nan 0.000 0.216 16 P C 2.062 179.324 177.300 -0.063 0.000 1.154 16 P CA 2.399 65.192 63.100 -0.511 0.000 0.865 16 P CB 0.114 31.414 31.700 -0.668 0.000 0.789 17 A N -0.487 122.318 122.820 -0.024 0.000 1.898 17 A HA -0.055 4.273 4.320 0.013 0.000 0.216 17 A C 2.488 180.111 177.584 0.066 0.000 1.181 17 A CA 2.043 54.121 52.037 0.067 0.000 0.620 17 A CB -1.793 17.250 19.000 0.071 0.000 0.819 17 A HN 0.290 nan 8.150 nan 0.000 0.442 18 G N -0.356 108.463 108.800 0.032 0.000 2.394 18 G HA2 -0.067 3.901 3.960 0.013 0.000 0.215 18 G HA3 -0.067 3.901 3.960 0.013 0.000 0.215 18 G C 1.548 176.465 174.900 0.029 0.000 1.165 18 G CA 0.895 46.014 45.100 0.031 0.000 0.784 18 G HN 0.413 nan 8.290 nan 0.000 0.535 19 L N 0.678 121.928 121.223 0.045 0.000 2.056 19 L HA -0.013 4.335 4.340 0.013 0.000 0.207 19 L C 3.381 180.280 176.870 0.049 0.000 1.078 19 L CA 0.959 55.840 54.840 0.067 0.000 0.749 19 L CB -0.384 41.758 42.059 0.140 0.000 0.901 19 L HN 0.293 nan 8.230 nan 0.000 0.433 20 A N 0.144 123.030 122.820 0.110 0.000 1.902 20 A HA -0.151 4.177 4.320 0.013 0.000 0.217 20 A C 2.561 180.219 177.584 0.124 0.000 1.181 20 A CA 1.656 53.790 52.037 0.161 0.000 0.623 20 A CB -0.676 18.501 19.000 0.296 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.443 21 A N -0.332 122.517 122.820 0.048 0.000 1.883 21 A HA 0.075 4.403 4.320 0.013 0.000 0.217 21 A C 2.452 179.899 177.584 -0.230 0.000 1.186 21 A CA 2.096 54.093 52.037 -0.066 0.000 0.624 21 A CB -1.512 17.441 19.000 -0.078 0.000 0.822 21 A HN 0.752 nan 8.150 nan 0.000 0.444 22 G N -0.624 108.011 108.800 -0.275 0.000 2.459 22 G HA2 -0.321 3.647 3.960 0.013 0.000 0.217 22 G HA3 -0.321 3.647 3.960 0.013 0.000 0.217 22 G C 1.683 176.251 174.900 -0.554 0.000 1.183 22 G CA 1.423 46.156 45.100 -0.611 0.000 0.776 22 G HN 0.523 nan 8.290 nan 0.000 0.552 23 M N -0.892 118.517 119.600 -0.317 0.000 2.073 23 M HA -0.152 4.336 4.480 0.013 0.000 0.258 23 M C 2.432 178.502 176.300 -0.384 0.000 1.070 23 M CA 1.755 56.845 55.300 -0.351 0.000 1.103 23 M CB -0.198 32.135 32.600 -0.445 0.000 1.321 23 M HN 0.316 nan 8.290 nan 0.000 0.405 24 Y N 0.258 120.461 120.300 -0.162 0.000 2.286 24 Y HA -0.035 4.523 4.550 0.014 0.000 0.293 24 Y C 2.090 177.881 175.900 -0.180 0.000 1.124 24 Y CA 1.116 59.134 58.100 -0.137 0.000 1.178 24 Y CB -0.542 37.849 38.460 -0.115 0.000 1.010 24 Y HN 0.207 nan 8.280 nan 0.000 0.536 25 L N -0.006 121.109 121.223 -0.181 0.000 1.990 25 L HA -0.285 4.063 4.340 0.013 0.000 0.213 25 L C 2.544 179.380 176.870 -0.057 0.000 1.072 25 L CA 2.049 56.749 54.840 -0.233 0.000 0.755 25 L CB -0.524 41.266 42.059 -0.449 0.000 0.889 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 E N -0.073 120.014 120.200 -0.189 0.000 2.085 26 E HA -0.283 4.075 4.350 0.013 0.000 0.194 26 E C 2.151 178.692 176.600 -0.098 0.000 0.994 26 E CA 1.423 57.757 56.400 -0.109 0.000 0.801 26 E CB -0.002 29.683 29.700 -0.024 0.000 0.743 26 E HN 0.539 nan 8.360 nan 0.000 0.453 27 Q N -0.627 119.138 119.800 -0.058 0.000 2.291 27 Q HA -0.042 4.306 4.340 0.013 0.000 0.205 27 Q C 1.613 177.637 176.000 0.039 0.000 0.970 27 Q CA 0.894 56.694 55.803 -0.005 0.000 0.876 27 Q CB 0.123 28.857 28.738 -0.007 0.000 0.935 27 Q HN 0.263 nan 8.270 nan 0.000 0.455 28 A N -0.156 122.712 122.820 0.079 0.000 2.278 28 A HA 0.360 4.688 4.320 0.013 0.000 0.212 28 A C 1.346 178.962 177.584 0.054 0.000 1.213 28 A CA 0.617 52.742 52.037 0.148 0.000 0.840 28 A CB -0.187 18.992 19.000 0.299 0.000 0.866 28 A HN 0.409 nan 8.150 nan 0.000 0.489 29 G N -1.671 107.069 108.800 -0.100 0.000 2.157 29 G HA2 -0.253 3.715 3.960 0.013 0.000 0.248 29 G HA3 -0.253 3.715 3.960 0.013 0.000 0.248 29 G C -0.075 174.541 174.900 -0.475 0.000 0.979 29 G CA 0.069 44.997 45.100 -0.287 0.000 0.650 29 G HN 0.395 nan 8.290 nan 0.000 0.529 30 F N 1.974 121.780 119.950 -0.240 0.000 2.377 30 F HA 0.462 4.997 4.527 0.014 0.000 0.360 30 F C 1.492 177.272 175.800 -0.033 0.000 1.147 30 F CA -0.601 57.354 58.000 -0.075 0.000 1.170 30 F CB 0.569 39.566 39.000 -0.004 0.000 1.339 30 F HN 0.114 nan 8.300 nan 0.000 0.552 31 H N 0.188 119.443 119.070 0.309 0.000 2.575 31 H HA 0.030 4.594 4.556 0.014 0.000 0.267 31 H C 0.306 175.806 175.328 0.286 0.000 0.966 31 H CA 0.389 56.623 56.048 0.310 0.000 1.165 31 H CB 0.423 30.281 29.762 0.160 0.000 1.433 31 H HN 0.425 nan 8.280 nan 0.000 0.544 32 D N 1.050 121.641 120.400 0.318 0.000 2.970 32 D HA 0.040 4.688 4.640 0.013 0.000 0.282 32 D C -0.550 175.801 176.300 0.085 0.000 1.291 32 D CA -0.543 53.522 54.000 0.109 0.000 0.967 32 D CB -0.635 40.227 40.800 0.102 0.000 1.017 32 D HN 0.265 nan 8.370 nan 0.000 0.512 33 Y N -1.679 118.663 120.300 0.070 0.000 2.487 33 Y HA 0.773 5.332 4.550 0.013 0.000 0.337 33 Y C -0.555 175.317 175.900 -0.047 0.000 1.076 33 Y CA -1.069 57.052 58.100 0.035 0.000 1.115 33 Y CB 1.348 39.847 38.460 0.065 0.000 1.235 33 Y HN -0.210 nan 8.280 nan 0.000 0.468 34 T N 4.775 119.370 114.554 0.068 0.000 2.879 34 T HA 0.492 4.850 4.350 0.013 0.000 0.290 34 T C -0.648 174.144 174.700 0.154 0.000 0.993 34 T CA -0.504 61.601 62.100 0.009 0.000 0.975 34 T CB 0.806 69.622 68.868 -0.087 0.000 0.981 34 T HN 0.623 nan 8.240 nan 0.000 0.439 35 I N 3.746 124.428 120.570 0.186 0.000 2.331 35 I HA 0.372 4.550 4.170 0.013 0.000 0.292 35 I C -0.352 175.841 176.117 0.127 0.000 0.998 35 I CA -0.681 60.717 61.300 0.162 0.000 1.267 35 I CB 0.887 38.989 38.000 0.171 0.000 1.386 35 I HN 0.344 nan 8.210 nan 0.000 0.476 36 L N 6.161 127.455 121.223 0.119 0.000 2.280 36 L HA 0.503 4.851 4.340 0.013 0.000 0.287 36 L C -0.340 176.567 176.870 0.061 0.000 1.023 36 L CA -0.545 54.364 54.840 0.115 0.000 0.819 36 L CB 1.389 43.536 42.059 0.147 0.000 1.212 36 L HN 0.513 nan 8.230 nan 0.000 0.420 37 E N 2.590 122.813 120.200 0.038 0.000 2.187 37 E HA 0.270 4.628 4.350 0.013 0.000 0.268 37 E C 0.456 177.031 176.600 -0.041 0.000 0.896 37 E CA -0.557 55.837 56.400 -0.011 0.000 0.766 37 E CB 1.781 31.468 29.700 -0.021 0.000 1.142 37 E HN 0.438 nan 8.360 nan 0.000 0.408 38 R N 2.360 122.815 120.500 -0.075 0.000 2.073 38 R HA -0.005 4.343 4.340 0.013 0.000 0.229 38 R C 0.794 177.037 176.300 -0.095 0.000 1.120 38 R CA 1.600 57.644 56.100 -0.094 0.000 0.967 38 R CB -0.229 30.006 30.300 -0.110 0.000 0.862 38 R HN 0.702 nan 8.270 nan 0.000 0.436 39 T N -1.302 113.167 114.554 -0.142 0.000 2.814 39 T HA 0.019 4.378 4.350 0.013 0.000 0.284 39 T C 0.770 175.401 174.700 -0.116 0.000 0.998 39 T CA -0.275 61.727 62.100 -0.164 0.000 0.935 39 T CB 1.058 69.689 68.868 -0.395 0.000 1.167 39 T HN 0.287 nan 8.240 nan 0.000 0.545 40 D N -0.814 119.573 120.400 -0.022 0.000 2.340 40 D HA -0.022 4.626 4.640 0.013 0.000 0.220 40 D C 0.669 177.041 176.300 0.121 0.000 1.039 40 D CA 0.088 54.128 54.000 0.068 0.000 0.866 40 D CB -0.488 40.384 40.800 0.121 0.000 0.913 40 D HN 0.843 nan 8.370 nan 0.000 0.523 41 H N -1.446 117.664 119.070 0.067 0.000 2.894 41 H HA 0.597 5.161 4.556 0.013 0.000 0.368 41 H C -0.463 174.911 175.328 0.078 0.000 1.181 41 H CA -1.120 54.976 56.048 0.081 0.000 1.146 41 H CB 1.581 31.416 29.762 0.122 0.000 1.839 41 H HN -0.087 nan 8.280 nan 0.000 0.557 42 V N -2.660 117.358 119.914 0.174 0.000 2.994 42 V HA 0.773 4.901 4.120 0.013 0.000 0.318 42 V C 0.940 177.128 176.094 0.155 0.000 1.085 42 V CA 0.093 62.456 62.300 0.104 0.000 0.998 42 V CB 0.970 32.845 31.823 0.087 0.000 1.063 42 V HN 1.327 nan 8.190 nan 0.000 0.447 43 G N -0.205 108.630 108.800 0.058 0.000 2.238 43 G HA2 0.148 4.117 3.960 0.013 0.000 0.217 43 G HA3 0.148 4.117 3.960 0.013 0.000 0.217 43 G C 1.658 176.507 174.900 -0.084 0.000 0.996 43 G CA 0.727 45.807 45.100 -0.034 0.000 0.632 43 G HN 2.709 nan 8.290 nan 0.000 0.503 44 G N 0.750 109.575 108.800 0.041 0.000 2.634 44 G HA2 -0.410 3.558 3.960 0.013 0.000 0.318 44 G HA3 -0.410 3.558 3.960 0.013 0.000 0.318 44 G C 0.980 175.927 174.900 0.079 0.000 1.207 44 G CA 1.468 46.598 45.100 0.050 0.000 0.987 44 G HN 1.170 nan 8.290 nan 0.000 0.547 45 K N -0.020 120.331 120.400 -0.081 0.000 2.487 45 K HA 0.184 4.512 4.320 0.013 0.000 0.192 45 K C 0.529 176.984 176.600 -0.242 0.000 1.027 45 K CA 0.400 56.484 56.287 -0.339 0.000 1.054 45 K CB 0.011 32.256 32.500 -0.425 0.000 0.824 45 K HN 0.364 nan 8.250 nan 0.000 0.510 46 C N 2.043 121.263 119.300 -0.134 0.000 2.252 46 C HA 0.188 4.656 4.460 0.013 0.000 0.342 46 C C -0.076 174.950 174.990 0.060 0.000 1.110 46 C CA -0.632 58.335 59.018 -0.085 0.000 1.581 46 C CB -1.853 25.753 27.740 -0.223 0.000 2.087 46 C HN 0.326 nan 8.230 nan 0.000 0.500 47 H N 1.216 120.274 119.070 -0.020 0.000 3.172 47 H HA 0.391 4.955 4.556 0.013 0.000 0.322 47 H C -0.646 174.671 175.328 -0.017 0.000 1.003 47 H CA 0.075 56.138 56.048 0.025 0.000 1.466 47 H CB 0.883 30.746 29.762 0.169 0.000 1.673 47 H HN 0.477 nan 8.280 nan 0.000 0.512 48 S N 7.497 122.985 115.700 -0.352 0.000 2.252 48 S HA 0.285 4.763 4.470 0.013 0.000 0.187 48 S C -2.786 171.574 174.600 -0.399 0.000 1.587 48 S CA -1.098 56.942 58.200 -0.266 0.000 1.215 48 S CB 0.696 63.839 63.200 -0.094 0.000 1.085 48 S HN 0.514 nan 8.310 nan 0.000 0.466 49 P HA 0.231 nan 4.420 nan 0.000 0.274 49 P C -0.403 176.713 177.300 -0.307 0.000 1.246 49 P CA -0.655 62.143 63.100 -0.503 0.000 0.795 49 P CB 0.567 31.952 31.700 -0.526 0.000 1.006 50 N N 0.787 119.460 118.700 -0.045 0.000 2.518 50 N HA 0.230 4.978 4.740 0.013 0.000 0.283 50 N C -1.111 174.596 175.510 0.328 0.000 1.119 50 N CA 0.212 53.335 53.050 0.121 0.000 0.983 50 N CB 0.739 39.257 38.487 0.052 0.000 1.139 50 N HN 0.479 nan 8.380 nan 0.000 0.465 51 Y N 1.112 121.511 120.300 0.165 0.000 2.287 51 Y HA 0.098 4.656 4.550 0.013 0.000 0.321 51 Y C -0.566 175.345 175.900 0.019 0.000 1.173 51 Y CA -0.440 57.692 58.100 0.053 0.000 1.124 51 Y CB -0.005 38.522 38.460 0.112 0.000 1.201 51 Y HN 0.645 nan 8.280 nan 0.000 0.421 52 H N 3.949 122.752 119.070 -0.444 0.000 2.692 52 H HA -0.182 4.382 4.556 0.013 0.000 0.316 52 H C 1.344 176.540 175.328 -0.220 0.000 1.176 52 H CA 1.638 57.448 56.048 -0.396 0.000 1.142 52 H CB -1.214 28.205 29.762 -0.572 0.000 1.475 52 H HN 1.353 nan 8.280 nan 0.000 0.423 53 G N -0.547 108.228 108.800 -0.042 0.000 2.175 53 G HA2 -0.300 3.668 3.960 0.013 0.000 0.244 53 G HA3 -0.300 3.668 3.960 0.013 0.000 0.244 53 G C 0.312 175.158 174.900 -0.089 0.000 0.982 53 G CA 0.321 45.385 45.100 -0.061 0.000 0.641 53 G HN 0.653 nan 8.290 nan 0.000 0.527 54 R N -0.476 119.980 120.500 -0.074 0.000 2.795 54 R HA 0.680 5.028 4.340 0.013 0.000 0.275 54 R C -0.326 176.102 176.300 0.213 0.000 0.981 54 R CA -1.062 54.989 56.100 -0.082 0.000 0.917 54 R CB 1.511 31.444 30.300 -0.612 0.000 1.202 54 R HN 0.159 nan 8.270 nan 0.000 0.469 55 R N 1.698 122.398 120.500 0.334 0.000 2.297 55 R HA 0.245 4.593 4.340 0.013 0.000 0.308 55 R C -0.633 175.984 176.300 0.529 0.000 1.029 55 R CA -0.463 55.831 56.100 0.323 0.000 0.929 55 R CB 0.734 31.139 30.300 0.175 0.000 1.046 55 R HN 0.573 nan 8.270 nan 0.000 0.461 56 Y N -1.034 119.453 120.300 0.312 0.000 2.568 56 Y HA 0.493 5.051 4.550 0.013 0.000 0.327 56 Y C -0.327 175.690 175.900 0.195 0.000 1.163 56 Y CA -1.294 56.957 58.100 0.251 0.000 1.219 56 Y CB 1.059 39.637 38.460 0.197 0.000 1.308 56 Y HN 0.252 nan 8.280 nan 0.000 0.503 57 E N 2.239 122.635 120.200 0.328 0.000 2.113 57 E HA 0.187 4.545 4.350 0.013 0.000 0.273 57 E C -0.133 176.662 176.600 0.324 0.000 0.924 57 E CA -0.537 56.022 56.400 0.265 0.000 0.764 57 E CB 1.720 31.633 29.700 0.356 0.000 1.104 57 E HN 0.809 nan 8.360 nan 0.000 0.406 58 M N 1.032 120.789 119.600 0.262 0.000 2.509 58 M HA 0.136 4.624 4.480 0.013 0.000 0.250 58 M C 0.994 177.556 176.300 0.437 0.000 1.132 58 M CA 0.464 56.005 55.300 0.402 0.000 1.080 58 M CB 0.121 33.013 32.600 0.487 0.000 1.408 58 M HN 0.533 nan 8.290 nan 0.000 0.484 59 G N -0.691 108.225 108.800 0.194 0.000 3.377 59 G HA2 0.612 4.580 3.960 0.013 0.000 0.182 59 G HA3 0.612 4.580 3.960 0.013 0.000 0.182 59 G C -0.812 174.081 174.900 -0.011 0.000 1.166 59 G CA 0.003 45.013 45.100 -0.150 0.000 0.771 59 G HN 0.331 nan 8.290 nan 0.000 0.701 60 A N -0.622 122.201 122.820 0.004 0.000 2.520 60 A HA 0.511 4.839 4.320 0.013 0.000 0.235 60 A C 0.655 178.371 177.584 0.219 0.000 1.065 60 A CA 0.497 52.636 52.037 0.170 0.000 0.764 60 A CB 0.055 19.285 19.000 0.384 0.000 1.002 60 A HN 0.480 nan 8.150 nan 0.000 0.502 61 I N 0.289 121.004 120.570 0.242 0.000 4.228 61 I HA 0.184 4.362 4.170 0.013 0.000 0.298 61 I C 0.675 177.054 176.117 0.437 0.000 1.206 61 I CA 0.386 61.816 61.300 0.216 0.000 1.322 61 I CB 0.156 38.051 38.000 -0.175 0.000 1.411 61 I HN 0.832 nan 8.210 nan 0.000 0.454 62 M N -0.221 119.644 119.600 0.441 0.000 2.618 62 M HA 0.823 5.311 4.480 0.013 0.000 0.281 62 M C -0.896 175.631 176.300 0.378 0.000 1.267 62 M CA -0.590 54.947 55.300 0.396 0.000 0.845 62 M CB 2.608 35.261 32.600 0.088 0.000 1.732 62 M HN -0.080 nan 8.290 nan 0.000 0.461 63 G N 0.426 109.312 108.800 0.143 0.000 2.766 63 G HA2 0.764 4.732 3.960 0.013 0.000 0.288 63 G HA3 0.764 4.732 3.960 0.013 0.000 0.288 63 G C -1.417 172.910 174.900 -0.955 0.000 1.408 63 G CA -0.531 44.193 45.100 -0.626 0.000 0.852 63 G HN 1.231 nan 8.290 nan 0.000 0.487 64 V N -2.963 116.000 119.914 -1.586 0.000 3.074 64 V HA 0.683 4.811 4.120 0.013 0.000 0.314 64 V C -2.221 173.005 176.094 -1.447 0.000 1.117 64 V CA -2.234 59.378 62.300 -1.147 0.000 1.014 64 V CB 2.046 33.509 31.823 -0.600 0.000 1.057 64 V HN 0.434 nan 8.190 nan 0.000 0.438 65 P HA -0.112 nan 4.420 nan 0.000 0.220 65 P C 1.404 178.586 177.300 -0.197 0.000 1.144 65 P CA 1.985 64.842 63.100 -0.405 0.000 0.800 65 P CB 0.034 31.706 31.700 -0.046 0.000 0.772 66 S N -3.231 112.356 115.700 -0.189 0.000 2.650 66 S HA -0.034 4.444 4.470 0.013 0.000 0.219 66 S C 0.593 175.261 174.600 0.113 0.000 0.960 66 S CA -0.178 58.018 58.200 -0.008 0.000 0.925 66 S CB -1.123 62.082 63.200 0.009 0.000 0.775 66 S HN 0.012 nan 8.310 nan 0.000 0.525 67 Y N 3.445 123.598 120.300 -0.244 0.000 2.734 67 Y HA 0.210 4.768 4.550 0.014 0.000 0.353 67 Y C 0.811 176.804 175.900 0.155 0.000 1.244 67 Y CA -1.623 56.434 58.100 -0.071 0.000 1.950 67 Y CB -1.055 37.312 38.460 -0.156 0.000 2.028 67 Y HN 0.281 nan 8.280 nan 0.000 0.421 68 D N -0.396 120.125 120.400 0.200 0.000 2.144 68 D HA -0.143 4.505 4.640 0.013 0.000 0.199 68 D C 1.854 178.249 176.300 0.159 0.000 0.984 68 D CA 1.555 55.658 54.000 0.172 0.000 0.834 68 D CB 0.028 40.862 40.800 0.057 0.000 0.955 68 D HN 0.354 nan 8.370 nan 0.000 0.465 69 T N 1.379 115.985 114.554 0.086 0.000 2.821 69 T HA -0.074 4.284 4.350 0.013 0.000 0.267 69 T C 1.963 176.811 174.700 0.248 0.000 1.046 69 T CA 0.407 62.581 62.100 0.124 0.000 1.139 69 T CB 0.094 69.000 68.868 0.063 0.000 0.871 69 T HN 0.089 nan 8.240 nan 0.000 0.454 70 I N 1.450 122.217 120.570 0.329 0.000 2.315 70 I HA -0.084 4.094 4.170 0.013 0.000 0.248 70 I C 2.573 178.918 176.117 0.379 0.000 1.117 70 I CA 1.147 62.699 61.300 0.421 0.000 1.404 70 I CB -1.344 37.086 38.000 0.717 0.000 1.071 70 I HN 0.218 nan 8.210 nan 0.000 0.419 71 Q N 1.597 121.666 119.800 0.448 0.000 2.096 71 Q HA -0.220 4.128 4.340 0.013 0.000 0.204 71 Q C 2.068 178.171 176.000 0.172 0.000 0.982 71 Q CA 1.837 57.820 55.803 0.301 0.000 0.850 71 Q CB -0.166 28.775 28.738 0.339 0.000 0.901 71 Q HN 0.497 nan 8.270 nan 0.000 0.422 72 E N -0.434 119.871 120.200 0.175 0.000 2.118 72 E HA -0.181 4.177 4.350 0.013 0.000 0.195 72 E C 2.032 178.675 176.600 0.071 0.000 0.992 72 E CA 1.289 57.767 56.400 0.131 0.000 0.804 72 E CB -0.190 29.627 29.700 0.194 0.000 0.741 72 E HN 0.452 nan 8.360 nan 0.000 0.458 73 I N 0.671 121.285 120.570 0.072 0.000 2.179 73 I HA -0.300 3.878 4.170 0.013 0.000 0.242 73 I C 2.532 178.618 176.117 -0.052 0.000 1.088 73 I CA 1.119 62.404 61.300 -0.024 0.000 1.357 73 I CB -0.170 37.797 38.000 -0.055 0.000 1.051 73 I HN 0.157 nan 8.210 nan 0.000 0.409 74 M N -0.032 119.558 119.600 -0.016 0.000 2.213 74 M HA -0.220 4.268 4.480 0.013 0.000 0.263 74 M C 1.710 178.007 176.300 -0.004 0.000 1.062 74 M CA 1.526 56.817 55.300 -0.016 0.000 1.105 74 M CB -0.586 32.028 32.600 0.023 0.000 1.385 74 M HN 0.195 nan 8.290 nan 0.000 0.417 75 D N 0.068 120.475 120.400 0.012 0.000 2.123 75 D HA -0.172 4.476 4.640 0.013 0.000 0.196 75 D C 1.958 178.254 176.300 -0.007 0.000 0.992 75 D CA 1.237 55.243 54.000 0.010 0.000 0.833 75 D CB -0.334 40.482 40.800 0.027 0.000 0.954 75 D HN 0.349 nan 8.370 nan 0.000 0.455 76 R N 0.170 120.657 120.500 -0.021 0.000 2.073 76 R HA -0.089 4.259 4.340 0.013 0.000 0.229 76 R C 2.082 178.361 176.300 -0.035 0.000 1.120 76 R CA 1.819 57.897 56.100 -0.037 0.000 0.967 76 R CB -0.122 30.139 30.300 -0.067 0.000 0.862 76 R HN 0.275 nan 8.270 nan 0.000 0.436 77 T N -3.810 110.722 114.554 -0.036 0.000 3.054 77 T HA 0.171 4.529 4.350 0.013 0.000 0.259 77 T C 1.383 176.068 174.700 -0.026 0.000 1.092 77 T CA 0.641 62.726 62.100 -0.024 0.000 1.121 77 T CB 0.388 69.251 68.868 -0.008 0.000 0.912 77 T HN 0.436 nan 8.240 nan 0.000 0.489 78 G N 1.462 110.251 108.800 -0.018 0.000 2.162 78 G HA2 -0.207 3.761 3.960 0.013 0.000 0.260 78 G HA3 -0.207 3.761 3.960 0.013 0.000 0.260 78 G C -0.255 174.648 174.900 0.006 0.000 0.976 78 G CA 0.124 45.216 45.100 -0.015 0.000 0.655 78 G HN 0.606 nan 8.290 nan 0.000 0.533 79 D N 0.535 120.953 120.400 0.030 0.000 2.357 79 D HA 0.460 5.108 4.640 0.013 0.000 0.242 79 D C 0.560 176.905 176.300 0.074 0.000 1.153 79 D CA 0.445 54.492 54.000 0.079 0.000 0.918 79 D CB 0.724 41.573 40.800 0.083 0.000 1.181 79 D HN 0.130 nan 8.370 nan 0.000 0.435 80 K N 0.244 120.712 120.400 0.113 0.000 2.435 80 K HA 0.341 4.669 4.320 0.013 0.000 0.251 80 K C -0.901 175.716 176.600 0.028 0.000 0.954 80 K CA -0.972 55.334 56.287 0.032 0.000 0.820 80 K CB 2.112 34.606 32.500 -0.009 0.000 1.292 80 K HN 0.089 nan 8.250 nan 0.000 0.436 81 V N 3.441 123.210 119.914 -0.242 0.000 2.403 81 V HA 0.003 4.131 4.120 0.013 0.000 0.265 81 V C 0.246 176.117 176.094 -0.372 0.000 1.034 81 V CA 0.401 62.334 62.300 -0.611 0.000 1.036 81 V CB -0.301 30.959 31.823 -0.940 0.000 1.032 81 V HN 0.837 nan 8.190 nan 0.000 0.478 82 D N 2.414 122.641 120.400 -0.289 0.000 2.615 82 D HA 0.183 4.831 4.640 0.013 0.000 0.274 82 D C 0.539 176.815 176.300 -0.040 0.000 1.512 82 D CA 0.028 53.967 54.000 -0.103 0.000 0.803 82 D CB 0.059 40.858 40.800 -0.002 0.000 1.182 82 D HN 0.480 nan 8.370 nan 0.000 0.473 83 G N 0.675 109.408 108.800 -0.112 0.000 2.547 83 G HA2 0.567 4.535 3.960 0.013 0.000 0.291 83 G HA3 0.567 4.535 3.960 0.013 0.000 0.291 83 G C -2.502 172.370 174.900 -0.048 0.000 1.211 83 G CA -1.351 43.730 45.100 -0.033 0.000 0.950 83 G HN -0.037 nan 8.290 nan 0.000 0.504 84 P HA 0.181 nan 4.420 nan 0.000 0.271 84 P C -0.184 177.091 177.300 -0.042 0.000 1.218 84 P CA -0.404 62.664 63.100 -0.053 0.000 0.780 84 P CB 0.687 32.298 31.700 -0.150 0.000 0.901 85 K N 2.494 122.885 120.400 -0.015 0.000 2.448 85 K HA 0.135 4.463 4.320 0.013 0.000 0.278 85 K C -0.409 176.197 176.600 0.011 0.000 1.009 85 K CA -0.197 56.084 56.287 -0.011 0.000 0.995 85 K CB -0.047 32.452 32.500 -0.003 0.000 0.917 85 K HN 0.405 nan 8.250 nan 0.000 0.481 86 L N 5.160 126.382 121.223 -0.001 0.000 2.326 86 L HA 0.390 4.738 4.340 0.013 0.000 0.278 86 L C 0.205 177.068 176.870 -0.012 0.000 1.092 86 L CA -0.291 54.559 54.840 0.016 0.000 0.810 86 L CB 1.111 43.158 42.059 -0.021 0.000 1.153 86 L HN 0.667 nan 8.230 nan 0.000 0.439 87 R N 2.918 123.428 120.500 0.017 0.000 2.698 87 R HA 0.610 4.958 4.340 0.013 0.000 0.275 87 R C -1.256 175.021 176.300 -0.039 0.000 1.001 87 R CA -0.980 55.105 56.100 -0.026 0.000 0.896 87 R CB 2.822 33.121 30.300 -0.003 0.000 1.218 87 R HN 0.635 nan 8.270 nan 0.000 0.462 88 R N 0.573 121.012 120.500 -0.102 0.000 2.725 88 R HA 0.443 4.791 4.340 0.013 0.000 0.277 88 R C -1.127 175.047 176.300 -0.210 0.000 0.987 88 R CA -1.009 54.996 56.100 -0.157 0.000 0.901 88 R CB 2.231 32.391 30.300 -0.233 0.000 1.207 88 R HN 0.745 nan 8.270 nan 0.000 0.463 89 E N 2.245 122.287 120.200 -0.264 0.000 2.339 89 E HA 0.444 4.802 4.350 0.013 0.000 0.262 89 E C -1.407 174.918 176.600 -0.457 0.000 0.934 89 E CA -0.994 55.271 56.400 -0.225 0.000 0.802 89 E CB 1.651 31.289 29.700 -0.104 0.000 1.275 89 E HN 0.408 nan 8.360 nan 0.000 0.427 90 F N 0.689 120.511 119.950 -0.214 0.000 2.458 90 F HA 0.427 4.962 4.527 0.013 0.000 0.336 90 F C -0.308 175.416 175.800 -0.128 0.000 1.114 90 F CA -0.812 57.021 58.000 -0.279 0.000 0.987 90 F CB 1.437 40.022 39.000 -0.692 0.000 1.130 90 F HN 0.190 nan 8.300 nan 0.000 0.458 91 L N 3.670 124.971 121.223 0.130 0.000 2.346 91 L HA 0.481 4.829 4.340 0.013 0.000 0.274 91 L C -0.024 176.988 176.870 0.236 0.000 1.007 91 L CA -1.072 53.865 54.840 0.162 0.000 0.818 91 L CB 1.420 43.416 42.059 -0.105 0.000 1.284 91 L HN 0.548 nan 8.230 nan 0.000 0.424 92 H N 1.373 120.590 119.070 0.245 0.000 2.597 92 H HA 0.018 4.582 4.556 0.013 0.000 0.370 92 H C 0.647 176.066 175.328 0.151 0.000 1.281 92 H CA -0.014 56.072 56.048 0.063 0.000 1.422 92 H CB 1.174 30.872 29.762 -0.106 0.000 1.524 92 H HN 0.706 nan 8.280 nan 0.000 0.607 93 E N 0.343 120.712 120.200 0.282 0.000 2.265 93 E HA -0.165 4.193 4.350 0.013 0.000 0.196 93 E C 0.432 177.187 176.600 0.258 0.000 0.996 93 E CA 1.259 57.816 56.400 0.262 0.000 0.832 93 E CB -0.045 29.721 29.700 0.109 0.000 0.756 93 E HN 0.569 nan 8.360 nan 0.000 0.491 94 D N 0.228 120.751 120.400 0.204 0.000 2.349 94 D HA 0.027 4.675 4.640 0.013 0.000 0.224 94 D C 1.411 177.851 176.300 0.233 0.000 1.029 94 D CA 0.742 54.840 54.000 0.162 0.000 0.879 94 D CB 0.214 41.065 40.800 0.084 0.000 0.906 94 D HN 0.364 nan 8.370 nan 0.000 0.528 95 G N -0.245 108.773 108.800 0.363 0.000 2.176 95 G HA2 -0.264 3.704 3.960 0.013 0.000 0.253 95 G HA3 -0.264 3.704 3.960 0.013 0.000 0.253 95 G C -0.010 175.033 174.900 0.238 0.000 0.979 95 G CA -0.004 45.325 45.100 0.383 0.000 0.641 95 G HN 0.380 nan 8.290 nan 0.000 0.530 96 E N 0.314 120.650 120.200 0.228 0.000 2.360 96 E HA 0.386 4.744 4.350 0.013 0.000 0.269 96 E C 0.818 177.572 176.600 0.257 0.000 1.022 96 E CA -0.312 56.214 56.400 0.211 0.000 0.887 96 E CB 1.083 30.899 29.700 0.193 0.000 0.990 96 E HN 0.457 nan 8.360 nan 0.000 0.426 97 I N 4.077 124.776 120.570 0.214 0.000 2.496 97 I HA 0.059 4.237 4.170 0.013 0.000 0.285 97 I C 0.134 176.427 176.117 0.293 0.000 1.080 97 I CA -0.048 61.380 61.300 0.213 0.000 1.404 97 I CB -0.014 38.066 38.000 0.133 0.000 1.403 97 I HN 0.426 nan 8.210 nan 0.000 0.539 98 Y N 3.788 124.111 120.300 0.039 0.000 2.605 98 Y HA 0.785 5.343 4.550 0.013 0.000 0.343 98 Y C -1.117 174.793 175.900 0.017 0.000 1.036 98 Y CA -1.279 56.836 58.100 0.025 0.000 1.065 98 Y CB 1.422 39.879 38.460 -0.005 0.000 1.288 98 Y HN 0.064 nan 8.280 nan 0.000 0.481 99 V N 3.211 123.085 119.914 -0.066 0.000 2.315 99 V HA 0.240 4.368 4.120 0.013 0.000 0.265 99 V C -1.847 174.116 176.094 -0.219 0.000 1.019 99 V CA -1.453 60.742 62.300 -0.175 0.000 0.824 99 V CB 0.686 32.475 31.823 -0.057 0.000 1.072 99 V HN 0.766 nan 8.190 nan 0.000 0.448 100 P HA -0.135 nan 4.420 nan 0.000 0.218 100 P C 1.140 178.302 177.300 -0.231 0.000 1.149 100 P CA 1.132 64.039 63.100 -0.322 0.000 0.817 100 P CB 0.609 31.961 31.700 -0.581 0.000 0.785 101 E N 0.491 120.526 120.200 -0.276 0.000 2.209 101 E HA -0.153 4.205 4.350 0.013 0.000 0.196 101 E C 1.691 178.231 176.600 -0.101 0.000 0.993 101 E CA 1.165 57.461 56.400 -0.174 0.000 0.819 101 E CB -0.550 29.052 29.700 -0.162 0.000 0.745 101 E HN 0.369 nan 8.360 nan 0.000 0.477 102 K N 0.685 121.036 120.400 -0.082 0.000 2.374 102 K HA 0.016 4.344 4.320 0.013 0.000 0.196 102 K C 0.035 176.625 176.600 -0.016 0.000 1.023 102 K CA -0.122 56.141 56.287 -0.040 0.000 1.103 102 K CB 0.378 32.861 32.500 -0.029 0.000 0.848 102 K HN 0.051 nan 8.250 nan 0.000 0.528 103 D N 2.569 122.961 120.400 -0.014 0.000 2.412 103 D HA -0.017 4.631 4.640 0.013 0.000 0.257 103 D C -1.576 174.725 176.300 0.002 0.000 1.217 103 D CA -1.495 52.511 54.000 0.011 0.000 0.897 103 D CB 1.290 42.105 40.800 0.026 0.000 1.132 103 D HN 0.033 nan 8.370 nan 0.000 0.493 104 P HA -0.046 nan 4.420 nan 0.000 0.242 104 P C 0.999 178.301 177.300 0.003 0.000 1.197 104 P CA 0.216 63.318 63.100 0.002 0.000 0.765 104 P CB 0.704 32.407 31.700 0.005 0.000 0.936 105 V N -0.187 119.731 119.914 0.007 0.000 2.840 105 V HA 0.115 4.243 4.120 0.013 0.000 0.234 105 V C 2.686 178.784 176.094 0.007 0.000 1.159 105 V CA 0.696 63.000 62.300 0.007 0.000 1.194 105 V CB -0.699 31.130 31.823 0.010 0.000 0.971 105 V HN -0.030 nan 8.190 nan 0.000 0.494 106 R N 1.653 122.161 120.500 0.012 0.000 2.092 106 R HA -0.002 4.346 4.340 0.013 0.000 0.231 106 R C 2.095 178.396 176.300 0.002 0.000 1.119 106 R CA 1.810 57.918 56.100 0.013 0.000 0.970 106 R CB -1.256 29.059 30.300 0.026 0.000 0.864 106 R HN 0.445 nan 8.270 nan 0.000 0.440 107 G N 0.882 109.677 108.800 -0.007 0.000 2.514 107 G HA2 -0.221 3.747 3.960 0.013 0.000 0.217 107 G HA3 -0.221 3.747 3.960 0.013 0.000 0.217 107 G C -0.902 173.990 174.900 -0.013 0.000 1.198 107 G CA 0.803 45.889 45.100 -0.022 0.000 0.780 107 G HN 0.372 nan 8.290 nan 0.000 0.565 108 P HA -0.080 nan 4.420 nan 0.000 0.216 108 P C 1.931 179.232 177.300 0.001 0.000 1.150 108 P CA 1.321 64.419 63.100 -0.003 0.000 0.837 108 P CB -0.068 31.630 31.700 -0.004 0.000 0.786 109 Q N -0.783 119.017 119.800 0.001 0.000 2.050 109 Q HA -0.119 4.229 4.340 0.013 0.000 0.202 109 Q C 2.124 178.129 176.000 0.008 0.000 0.980 109 Q CA 1.387 57.191 55.803 0.002 0.000 0.840 109 Q CB -0.875 27.864 28.738 0.002 0.000 0.898 109 Q HN 0.102 nan 8.270 nan 0.000 0.424 110 V N 0.676 120.599 119.914 0.014 0.000 2.237 110 V HA -0.281 3.847 4.120 0.013 0.000 0.245 110 V C 2.199 178.320 176.094 0.045 0.000 1.046 110 V CA 1.576 63.894 62.300 0.031 0.000 1.007 110 V CB -0.420 31.417 31.823 0.023 0.000 0.638 110 V HN 0.435 nan 8.190 nan 0.000 0.445 111 M N -0.185 119.432 119.600 0.029 0.000 2.229 111 M HA -0.051 4.437 4.480 0.013 0.000 0.264 111 M C 2.310 178.642 176.300 0.054 0.000 1.063 111 M CA 1.847 57.172 55.300 0.042 0.000 1.114 111 M CB -1.703 30.907 32.600 0.016 0.000 1.387 111 M HN 0.406 nan 8.290 nan 0.000 0.420 112 A N 0.242 123.081 122.820 0.031 0.000 1.898 112 A HA 0.037 4.365 4.320 0.013 0.000 0.216 112 A C 2.454 180.052 177.584 0.022 0.000 1.181 112 A CA 1.986 54.035 52.037 0.021 0.000 0.620 112 A CB -0.874 18.127 19.000 0.003 0.000 0.819 112 A HN 0.455 nan 8.150 nan 0.000 0.442 113 A N -0.539 122.292 122.820 0.019 0.000 1.933 113 A HA 0.018 4.346 4.320 0.013 0.000 0.218 113 A C 2.209 179.823 177.584 0.050 0.000 1.175 113 A CA 1.716 53.754 52.037 0.001 0.000 0.628 113 A CB -0.874 18.114 19.000 -0.020 0.000 0.814 113 A HN 0.374 nan 8.150 nan 0.000 0.444 114 V N 0.106 120.102 119.914 0.137 0.000 2.295 114 V HA -0.307 3.821 4.120 0.013 0.000 0.246 114 V C 2.770 179.054 176.094 0.316 0.000 1.049 114 V CA 2.413 64.891 62.300 0.296 0.000 1.024 114 V CB -0.811 31.187 31.823 0.293 0.000 0.648 114 V HN 0.754 nan 8.190 nan 0.000 0.447 115 Q N 1.095 121.009 119.800 0.189 0.000 2.061 115 Q HA -0.265 4.083 4.340 0.013 0.000 0.204 115 Q C 2.194 178.212 176.000 0.030 0.000 0.984 115 Q CA 2.457 58.328 55.803 0.114 0.000 0.846 115 Q CB -0.489 28.285 28.738 0.059 0.000 0.902 115 Q HN 0.618 nan 8.270 nan 0.000 0.421 116 K N -0.833 119.572 120.400 0.009 0.000 2.025 116 K HA -0.143 4.185 4.320 0.013 0.000 0.207 116 K C 1.992 178.552 176.600 -0.066 0.000 1.049 116 K CA 1.278 57.538 56.287 -0.045 0.000 0.933 116 K CB -0.361 32.102 32.500 -0.062 0.000 0.714 116 K HN 0.314 nan 8.250 nan 0.000 0.438 117 L N 1.072 122.270 121.223 -0.041 0.000 2.046 117 L HA -0.038 4.310 4.340 0.013 0.000 0.208 117 L C 2.139 178.984 176.870 -0.042 0.000 1.077 117 L CA 2.360 57.160 54.840 -0.067 0.000 0.747 117 L CB -1.204 40.789 42.059 -0.110 0.000 0.896 117 L HN 0.319 nan 8.230 nan 0.000 0.432 118 G N -1.190 107.598 108.800 -0.020 0.000 2.469 118 G HA2 -0.301 3.667 3.960 0.013 0.000 0.219 118 G HA3 -0.301 3.667 3.960 0.013 0.000 0.219 118 G C 1.433 176.133 174.900 -0.333 0.000 1.150 118 G CA 0.791 45.622 45.100 -0.448 0.000 0.763 118 G HN 0.470 nan 8.290 nan 0.000 0.561 119 Q N -0.076 119.600 119.800 -0.206 0.000 2.123 119 Q HA 0.129 4.477 4.340 0.013 0.000 0.199 119 Q C 2.828 178.752 176.000 -0.128 0.000 0.966 119 Q CA 0.532 56.241 55.803 -0.157 0.000 0.845 119 Q CB -0.381 28.284 28.738 -0.123 0.000 0.907 119 Q HN 0.517 nan 8.270 nan 0.000 0.439 120 L N 0.166 121.322 121.223 -0.112 0.000 2.046 120 L HA -0.184 4.164 4.340 0.013 0.000 0.208 120 L C 2.368 179.232 176.870 -0.011 0.000 1.077 120 L CA 0.894 55.676 54.840 -0.096 0.000 0.747 120 L CB -0.495 41.547 42.059 -0.029 0.000 0.896 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 L N -0.589 120.623 121.223 -0.019 0.000 2.083 121 L HA -0.189 4.159 4.340 0.013 0.000 0.209 121 L C 2.754 179.661 176.870 0.062 0.000 1.083 121 L CA 1.152 55.941 54.840 -0.084 0.000 0.752 121 L CB -0.708 41.169 42.059 -0.304 0.000 0.899 121 L HN 0.249 nan 8.230 nan 0.000 0.433 122 A N -0.576 122.236 122.820 -0.013 0.000 2.016 122 A HA -0.092 4.236 4.320 0.013 0.000 0.217 122 A C 2.145 179.727 177.584 -0.004 0.000 1.162 122 A CA 1.810 53.848 52.037 0.001 0.000 0.662 122 A CB -0.438 18.518 19.000 -0.074 0.000 0.812 122 A HN 0.535 nan 8.150 nan 0.000 0.450 123 T N -3.367 111.160 114.554 -0.045 0.000 3.518 123 T HA 0.141 4.499 4.350 0.013 0.000 0.211 123 T C 1.779 176.416 174.700 -0.104 0.000 0.940 123 T CA 0.687 62.745 62.100 -0.070 0.000 1.307 123 T CB -0.365 68.446 68.868 -0.096 0.000 1.392 123 T HN 0.151 nan 8.240 nan 0.000 0.382 124 K N 0.180 120.438 120.400 -0.236 0.000 2.113 124 K HA -0.115 4.213 4.320 0.013 0.000 0.208 124 K C 0.718 177.079 176.600 -0.398 0.000 1.047 124 K CA 1.478 57.511 56.287 -0.425 0.000 0.928 124 K CB -0.209 31.809 32.500 -0.803 0.000 0.716 124 K HN 0.526 nan 8.250 nan 0.000 0.446 125 Y N 1.377 121.662 120.300 -0.025 0.000 2.720 125 Y HA 0.240 4.797 4.550 0.012 0.000 0.277 125 Y C -0.260 175.740 175.900 0.166 0.000 1.144 125 Y CA -0.584 57.532 58.100 0.026 0.000 1.221 125 Y CB 0.049 38.465 38.460 -0.074 0.000 1.163 125 Y HN 0.015 nan 8.280 nan 0.000 0.537 126 Q N 0.124 120.061 119.800 0.228 0.000 2.333 126 Q HA 0.220 4.568 4.340 0.013 0.000 0.299 126 Q C 1.299 177.403 176.000 0.173 0.000 1.067 126 Q CA 1.566 57.486 55.803 0.195 0.000 0.943 126 Q CB 0.309 29.104 28.738 0.096 0.000 1.233 126 Q HN 0.744 nan 8.270 nan 0.000 0.401 127 G N 1.412 110.267 108.800 0.092 0.000 2.213 127 G HA2 -0.375 3.593 3.960 0.013 0.000 0.236 127 G HA3 -0.375 3.593 3.960 0.013 0.000 0.236 127 G C 0.427 175.304 174.900 -0.038 0.000 0.991 127 G CA 0.483 45.589 45.100 0.011 0.000 0.629 127 G HN 0.860 nan 8.290 nan 0.000 0.517 128 Y N 1.801 122.095 120.300 -0.010 0.000 2.274 128 Y HA 0.075 4.632 4.550 0.012 0.000 0.290 128 Y C 1.916 177.741 175.900 -0.126 0.000 1.145 128 Y CA 1.685 59.741 58.100 -0.074 0.000 1.203 128 Y CB -0.253 38.157 38.460 -0.084 0.000 0.984 128 Y HN 0.304 nan 8.280 nan 0.000 0.533 129 D N 1.013 120.805 120.400 -1.012 0.000 2.328 129 D HA 0.203 4.851 4.640 0.013 0.000 0.221 129 D C 0.680 176.726 176.300 -0.424 0.000 1.072 129 D CA 0.268 53.769 54.000 -0.832 0.000 0.850 129 D CB -0.497 39.670 40.800 -1.054 0.000 0.922 129 D HN 0.477 nan 8.370 nan 0.000 0.516 130 A N 0.839 123.450 122.820 -0.347 0.000 2.531 130 A HA 0.032 4.360 4.320 0.013 0.000 0.236 130 A C 0.618 177.996 177.584 -0.345 0.000 1.062 130 A CA -0.338 51.525 52.037 -0.291 0.000 0.760 130 A CB -0.049 18.789 19.000 -0.270 0.000 0.995 130 A HN 0.319 nan 8.150 nan 0.000 0.501 131 N N 1.079 119.566 118.700 -0.355 0.000 2.492 131 N HA 0.354 5.102 4.740 0.013 0.000 0.262 131 N C 0.644 175.949 175.510 -0.342 0.000 1.202 131 N CA 1.510 54.334 53.050 -0.377 0.000 0.926 131 N CB 0.337 38.399 38.487 -0.708 0.000 1.078 131 N HN 1.445 nan 8.380 nan 0.000 0.454 132 G N 2.590 111.256 108.800 -0.223 0.000 2.782 132 G HA2 -0.212 3.756 3.960 0.013 0.000 0.228 132 G HA3 -0.212 3.756 3.960 0.013 0.000 0.228 132 G C -0.180 174.350 174.900 -0.617 0.000 1.372 132 G CA -0.356 44.651 45.100 -0.156 0.000 0.862 132 G HN 0.867 nan 8.290 nan 0.000 0.547 133 H N -0.089 118.813 119.070 -0.281 0.000 2.785 133 H HA 0.140 4.704 4.556 0.013 0.000 0.268 133 H C 1.750 177.011 175.328 -0.112 0.000 1.153 133 H CA 0.840 56.688 56.048 -0.334 0.000 1.111 133 H CB 0.314 29.569 29.762 -0.846 0.000 1.633 133 H HN 0.652 nan 8.280 nan 0.000 0.576 134 Y N 0.702 121.111 120.300 0.182 0.000 2.373 134 Y HA 0.082 4.638 4.550 0.011 0.000 0.293 134 Y C 0.052 176.018 175.900 0.111 0.000 1.129 134 Y CA -0.302 57.907 58.100 0.180 0.000 1.226 134 Y CB -0.892 37.689 38.460 0.202 0.000 1.000 134 Y HN -0.124 nan 8.280 nan 0.000 0.549 135 N N 2.332 120.982 118.700 -0.082 0.000 2.402 135 N HA 0.087 4.835 4.740 0.013 0.000 0.252 135 N C -0.814 174.704 175.510 0.014 0.000 1.118 135 N CA -0.458 52.591 53.050 -0.002 0.000 0.945 135 N CB 0.663 39.101 38.487 -0.081 0.000 1.147 135 N HN 0.190 nan 8.380 nan 0.000 0.495 136 K N 2.571 123.021 120.400 0.084 0.000 2.453 136 K HA 0.009 4.337 4.320 0.013 0.000 0.280 136 K C 0.130 176.794 176.600 0.107 0.000 1.045 136 K CA -0.423 55.933 56.287 0.116 0.000 1.059 136 K CB 0.269 32.839 32.500 0.117 0.000 0.901 136 K HN 0.378 nan 8.250 nan 0.000 0.475 137 V N 2.187 122.185 119.914 0.141 0.000 3.083 137 V HA 0.134 4.262 4.120 0.013 0.000 0.306 137 V C 0.657 176.852 176.094 0.169 0.000 1.077 137 V CA -0.795 61.584 62.300 0.131 0.000 1.073 137 V CB 1.052 32.925 31.823 0.083 0.000 1.081 137 V HN 0.813 nan 8.190 nan 0.000 0.474 138 H N 2.177 121.320 119.070 0.121 0.000 3.115 138 H HA -0.048 4.518 4.556 0.016 0.000 0.324 138 H C 1.511 176.910 175.328 0.118 0.000 1.007 138 H CA 1.351 57.497 56.048 0.164 0.000 1.385 138 H CB 0.917 30.878 29.762 0.332 0.000 1.351 138 H HN 1.048 nan 8.280 nan 0.000 0.592 139 E N 3.018 123.261 120.200 0.071 0.000 2.130 139 E HA -0.243 4.115 4.350 0.013 0.000 0.196 139 E C 0.728 177.484 176.600 0.260 0.000 0.998 139 E CA 1.589 58.078 56.400 0.149 0.000 0.806 139 E CB 0.040 29.771 29.700 0.052 0.000 0.738 139 E HN 0.590 nan 8.360 nan 0.000 0.459 140 D N 1.182 121.904 120.400 0.537 0.000 2.182 140 D HA -0.128 4.520 4.640 0.013 0.000 0.201 140 D C 2.034 178.424 176.300 0.151 0.000 0.986 140 D CA 0.925 55.123 54.000 0.330 0.000 0.847 140 D CB -0.212 40.791 40.800 0.338 0.000 0.942 140 D HN 0.288 nan 8.370 nan 0.000 0.467 141 L N -0.109 121.086 121.223 -0.046 0.000 2.465 141 L HA 0.002 4.350 4.340 0.013 0.000 0.224 141 L C 2.174 178.834 176.870 -0.351 0.000 1.145 141 L CA 0.431 55.035 54.840 -0.393 0.000 0.834 141 L CB -0.255 41.562 42.059 -0.403 0.000 0.944 141 L HN 0.005 nan 8.230 nan 0.000 0.451 142 M N -0.821 118.659 119.600 -0.200 0.000 2.558 142 M HA 0.059 4.547 4.480 0.013 0.000 0.255 142 M C 0.540 176.775 176.300 -0.107 0.000 1.113 142 M CA 0.564 55.704 55.300 -0.266 0.000 1.097 142 M CB 0.040 32.628 32.600 -0.021 0.000 1.426 142 M HN 0.114 nan 8.290 nan 0.000 0.488 143 L N 0.694 121.897 121.223 -0.033 0.000 2.453 143 L HA 0.273 4.621 4.340 0.013 0.000 0.261 143 L C -2.084 174.808 176.870 0.036 0.000 1.179 143 L CA -2.140 52.720 54.840 0.034 0.000 0.813 143 L CB -0.234 41.866 42.059 0.068 0.000 1.110 143 L HN -0.228 nan 8.230 nan 0.000 0.466 144 P HA -0.093 nan 4.420 nan 0.000 0.266 144 P C 0.271 177.648 177.300 0.128 0.000 1.193 144 P CA 0.027 63.211 63.100 0.140 0.000 0.770 144 P CB 0.345 32.142 31.700 0.162 0.000 0.836 145 F N 2.594 122.509 119.950 -0.058 0.000 2.091 145 F HA -0.260 4.274 4.527 0.012 0.000 0.299 145 F C 1.739 177.453 175.800 -0.144 0.000 1.103 145 F CA 1.993 59.851 58.000 -0.238 0.000 1.228 145 F CB -0.535 38.096 39.000 -0.615 0.000 0.984 145 F HN 0.291 nan 8.300 nan 0.000 0.477 146 D N 0.084 120.465 120.400 -0.031 0.000 2.149 146 D HA -0.171 4.477 4.640 0.013 0.000 0.198 146 D C 2.204 178.432 176.300 -0.120 0.000 0.990 146 D CA 1.515 55.462 54.000 -0.089 0.000 0.839 146 D CB -0.314 40.549 40.800 0.105 0.000 0.948 146 D HN 0.496 nan 8.370 nan 0.000 0.460 147 E N -0.408 119.770 120.200 -0.036 0.000 2.072 147 E HA -0.138 4.220 4.350 0.013 0.000 0.191 147 E C 1.940 178.482 176.600 -0.098 0.000 0.985 147 E CA 0.319 56.695 56.400 -0.040 0.000 0.801 147 E CB -0.197 29.515 29.700 0.020 0.000 0.750 147 E HN 0.261 nan 8.360 nan 0.000 0.452 148 F N 1.663 121.457 119.950 -0.259 0.000 2.095 148 F HA -0.211 4.324 4.527 0.012 0.000 0.298 148 F C 1.867 177.412 175.800 -0.424 0.000 1.104 148 F CA 1.356 59.151 58.000 -0.341 0.000 1.232 148 F CB -0.148 38.604 39.000 -0.412 0.000 0.987 148 F HN -0.088 nan 8.300 nan 0.000 0.475 149 L N 0.081 120.929 121.223 -0.625 0.000 2.017 149 L HA -0.191 4.157 4.340 0.013 0.000 0.208 149 L C 2.874 179.460 176.870 -0.472 0.000 1.073 149 L CA 1.222 55.647 54.840 -0.693 0.000 0.745 149 L CB -1.280 40.373 42.059 -0.676 0.000 0.894 149 L HN 0.289 nan 8.230 nan 0.000 0.432 150 A N -0.085 122.541 122.820 -0.323 0.000 1.933 150 A HA -0.232 4.096 4.320 0.013 0.000 0.218 150 A C 2.204 179.658 177.584 -0.216 0.000 1.175 150 A CA 1.563 53.471 52.037 -0.214 0.000 0.628 150 A CB -0.689 18.232 19.000 -0.132 0.000 0.814 150 A HN 0.331 nan 8.150 nan 0.000 0.444 151 L N 0.136 121.207 121.223 -0.253 0.000 2.127 151 L HA -0.115 4.233 4.340 0.013 0.000 0.211 151 L C 1.235 177.957 176.870 -0.247 0.000 1.089 151 L CA 1.870 56.580 54.840 -0.217 0.000 0.757 151 L CB -0.391 41.542 42.059 -0.209 0.000 0.899 151 L HN 0.380 nan 8.230 nan 0.000 0.434 152 N N -0.444 118.041 118.700 -0.359 0.000 2.230 152 N HA 0.143 4.891 4.740 0.013 0.000 0.202 152 N C 0.987 176.342 175.510 -0.258 0.000 1.119 152 N CA 0.785 53.638 53.050 -0.328 0.000 0.851 152 N CB 0.494 38.698 38.487 -0.471 0.000 0.990 152 N HN 0.396 nan 8.380 nan 0.000 0.497 153 G N 0.861 109.524 108.800 -0.228 0.000 2.249 153 G HA2 -0.289 3.679 3.960 0.013 0.000 0.273 153 G HA3 -0.289 3.679 3.960 0.013 0.000 0.273 153 G C 0.477 175.271 174.900 -0.177 0.000 1.036 153 G CA 0.293 45.290 45.100 -0.172 0.000 0.824 153 G HN 0.447 nan 8.290 nan 0.000 0.504 154 C N -0.297 118.858 119.300 -0.241 0.000 2.742 154 C HA 0.379 4.847 4.460 0.013 0.000 0.283 154 C C 1.999 176.854 174.990 -0.225 0.000 1.451 154 C CA -0.080 58.800 59.018 -0.230 0.000 1.785 154 C CB -0.286 27.270 27.740 -0.306 0.000 2.664 154 C HN 0.664 nan 8.230 nan 0.000 0.544 155 E N 2.246 122.334 120.200 -0.186 0.000 2.097 155 E HA -0.211 4.147 4.350 0.013 0.000 0.196 155 E C 2.266 178.821 176.600 -0.076 0.000 1.000 155 E CA 1.814 58.126 56.400 -0.147 0.000 0.804 155 E CB -0.161 29.485 29.700 -0.090 0.000 0.740 155 E HN 0.669 nan 8.360 nan 0.000 0.454 156 A N 0.770 123.563 122.820 -0.044 0.000 2.070 156 A HA -0.030 4.298 4.320 0.013 0.000 0.220 156 A C 2.291 179.902 177.584 0.045 0.000 1.159 156 A CA 1.404 53.446 52.037 0.008 0.000 0.656 156 A CB -0.631 18.372 19.000 0.005 0.000 0.800 156 A HN 0.284 nan 8.150 nan 0.000 0.453 157 A N 0.933 123.765 122.820 0.021 0.000 2.070 157 A HA -0.174 4.154 4.320 0.013 0.000 0.220 157 A C 2.144 179.877 177.584 0.249 0.000 1.159 157 A CA 1.468 53.579 52.037 0.124 0.000 0.656 157 A CB -0.592 18.413 19.000 0.008 0.000 0.800 157 A HN 0.756 nan 8.150 nan 0.000 0.453 158 R N -0.191 120.404 120.500 0.159 0.000 2.159 158 R HA -0.185 4.163 4.340 0.013 0.000 0.237 158 R C 0.836 177.370 176.300 0.391 0.000 1.131 158 R CA 1.841 58.147 56.100 0.343 0.000 0.982 158 R CB -0.734 29.751 30.300 0.308 0.000 0.868 158 R HN 0.286 nan 8.270 nan 0.000 0.453 159 D N 0.983 121.524 120.400 0.235 0.000 2.144 159 D HA -0.139 4.509 4.640 0.013 0.000 0.199 159 D C 1.774 178.150 176.300 0.128 0.000 0.984 159 D CA 0.985 55.080 54.000 0.158 0.000 0.834 159 D CB -0.064 40.782 40.800 0.077 0.000 0.955 159 D HN 0.212 nan 8.370 nan 0.000 0.465 160 L N -0.899 120.420 121.223 0.159 0.000 2.127 160 L HA 0.045 4.393 4.340 0.013 0.000 0.203 160 L C 1.905 178.782 176.870 0.011 0.000 1.080 160 L CA 1.111 55.978 54.840 0.045 0.000 0.768 160 L CB -0.263 41.795 42.059 -0.001 0.000 0.924 160 L HN 0.142 nan 8.230 nan 0.000 0.444 161 W N -0.540 120.782 121.300 0.037 0.000 2.467 161 W HA -0.119 4.550 4.660 0.014 0.000 0.275 161 W C 2.410 179.026 176.519 0.162 0.000 1.239 161 W CA 1.167 58.524 57.345 0.020 0.000 1.266 161 W CB 0.039 29.500 29.460 0.001 0.000 1.112 161 W HN 0.240 nan 8.180 nan 0.000 0.576 162 I N 1.020 121.860 120.570 0.449 0.000 2.315 162 I HA -0.333 3.845 4.170 0.013 0.000 0.248 162 I C 1.928 178.043 176.117 -0.003 0.000 1.117 162 I CA 1.326 62.744 61.300 0.197 0.000 1.404 162 I CB -0.264 37.823 38.000 0.145 0.000 1.071 162 I HN -0.151 nan 8.210 nan 0.000 0.419 163 N N 1.714 120.385 118.700 -0.048 0.000 2.084 163 N HA -0.105 4.643 4.740 0.013 0.000 0.190 163 N C -1.226 173.977 175.510 -0.512 0.000 1.030 163 N CA 1.633 54.620 53.050 -0.104 0.000 0.849 163 N CB -1.887 36.580 38.487 -0.034 0.000 1.012 163 N HN 0.396 nan 8.380 nan 0.000 0.423 164 P HA 0.071 nan 4.420 nan 0.000 0.257 164 P C 0.455 177.346 177.300 -0.682 0.000 1.325 164 P CA 0.306 62.326 63.100 -1.799 0.000 0.850 164 P CB -0.165 30.301 31.700 -2.057 0.000 1.324 165 F N 0.202 119.929 119.950 -0.371 0.000 2.495 165 F HA 0.120 4.655 4.527 0.013 0.000 0.271 165 F C 2.195 177.971 175.800 -0.039 0.000 0.889 165 F CA 0.919 58.941 58.000 0.035 0.000 1.129 165 F CB -0.357 38.670 39.000 0.044 0.000 1.169 165 F HN -0.312 nan 8.300 nan 0.000 0.781 166 T N 0.887 115.401 114.554 -0.067 0.000 2.737 166 T HA -0.106 4.252 4.350 0.013 0.000 0.265 166 T C 2.051 176.637 174.700 -0.191 0.000 1.038 166 T CA 1.471 63.418 62.100 -0.255 0.000 1.144 166 T CB -0.826 67.825 68.868 -0.362 0.000 0.866 166 T HN 0.326 nan 8.240 nan 0.000 0.434 167 A N 1.049 123.837 122.820 -0.054 0.000 2.024 167 A HA -0.013 4.315 4.320 0.013 0.000 0.220 167 A C 1.481 179.191 177.584 0.210 0.000 1.164 167 A CA 1.165 53.262 52.037 0.099 0.000 0.643 167 A CB -0.739 18.354 19.000 0.155 0.000 0.806 167 A HN 0.461 nan 8.150 nan 0.000 0.451 168 F N -0.550 119.250 119.950 -0.249 0.000 2.731 168 F HA 0.354 4.889 4.527 0.013 0.000 0.304 168 F C 1.866 177.006 175.800 -1.100 0.000 1.133 168 F CA -0.111 57.645 58.000 -0.407 0.000 1.380 168 F CB -0.582 38.303 39.000 -0.193 0.000 1.079 168 F HN 0.373 nan 8.300 nan 0.000 0.550 169 G N -0.952 107.183 108.800 -1.109 0.000 2.195 169 G HA2 -0.369 3.599 3.960 0.013 0.000 0.246 169 G HA3 -0.369 3.599 3.960 0.013 0.000 0.246 169 G C 0.842 175.278 174.900 -0.774 0.000 0.984 169 G CA 0.092 44.106 45.100 -1.810 0.000 0.633 169 G HN 0.371 nan 8.290 nan 0.000 0.525 170 Y N 1.407 121.331 120.300 -0.626 0.000 2.529 170 Y HA 0.409 4.967 4.550 0.013 0.000 0.290 170 Y C 2.015 177.670 175.900 -0.409 0.000 1.177 170 Y CA 1.150 58.738 58.100 -0.853 0.000 1.305 170 Y CB -0.005 37.300 38.460 -1.926 0.000 1.047 170 Y HN 1.200 nan 8.280 nan 0.000 0.522 171 G N -0.515 108.194 108.800 -0.152 0.000 2.548 171 G HA2 -0.193 3.775 3.960 0.013 0.000 0.208 171 G HA3 -0.193 3.775 3.960 0.013 0.000 0.208 171 G C -1.378 173.511 174.900 -0.019 0.000 1.308 171 G CA -0.903 44.225 45.100 0.047 0.000 0.924 171 G HN 0.335 nan 8.290 nan 0.000 0.540 172 H N -1.024 118.188 119.070 0.237 0.000 2.495 172 H HA 0.592 5.155 4.556 0.013 0.000 0.348 172 H C 0.776 176.291 175.328 0.311 0.000 1.113 172 H CA -0.671 55.495 56.048 0.197 0.000 1.195 172 H CB 1.175 31.125 29.762 0.313 0.000 1.521 172 H HN 0.380 nan 8.280 nan 0.000 0.509 173 F N 0.492 120.655 119.950 0.354 0.000 2.408 173 F HA -0.165 4.369 4.527 0.013 0.000 0.300 173 F C 1.522 177.477 175.800 0.259 0.000 1.090 173 F CA 0.710 58.876 58.000 0.277 0.000 1.427 173 F CB 0.070 39.251 39.000 0.303 0.000 1.070 173 F HN 0.707 nan 8.300 nan 0.000 0.549 174 D N 0.036 120.709 120.400 0.455 0.000 2.264 174 D HA -0.200 4.448 4.640 0.013 0.000 0.208 174 D C 1.097 177.563 176.300 0.277 0.000 0.966 174 D CA 1.605 55.805 54.000 0.333 0.000 0.864 174 D CB -0.426 40.579 40.800 0.342 0.000 0.933 174 D HN 0.490 nan 8.370 nan 0.000 0.499 175 N N -0.915 117.958 118.700 0.289 0.000 2.272 175 N HA 0.018 4.766 4.740 0.013 0.000 0.228 175 N C -0.448 175.217 175.510 0.259 0.000 1.206 175 N CA -0.279 52.904 53.050 0.223 0.000 0.855 175 N CB 0.452 39.023 38.487 0.140 0.000 1.248 175 N HN -0.029 nan 8.380 nan 0.000 0.476 176 V N 2.999 123.108 119.914 0.326 0.000 2.479 176 V HA 0.267 4.395 4.120 0.013 0.000 0.281 176 V C -2.110 174.172 176.094 0.313 0.000 1.031 176 V CA -1.173 61.343 62.300 0.359 0.000 1.038 176 V CB 0.562 32.666 31.823 0.468 0.000 0.981 176 V HN 0.150 nan 8.190 nan 0.000 0.478 177 P HA 0.057 nan 4.420 nan 0.000 0.265 177 P C 0.675 177.981 177.300 0.009 0.000 1.193 177 P CA 0.206 63.375 63.100 0.115 0.000 0.765 177 P CB 0.716 32.407 31.700 -0.015 0.000 0.823 178 A N 4.408 127.142 122.820 -0.144 0.000 1.997 178 A HA -0.258 4.070 4.320 0.013 0.000 0.221 178 A C 2.162 179.502 177.584 -0.407 0.000 1.172 178 A CA 2.344 54.194 52.037 -0.312 0.000 0.645 178 A CB -1.631 16.926 19.000 -0.739 0.000 0.813 178 A HN 0.567 nan 8.150 nan 0.000 0.454 179 A N -1.186 121.374 122.820 -0.433 0.000 1.917 179 A HA -0.149 4.179 4.320 0.013 0.000 0.219 179 A C 2.079 179.529 177.584 -0.224 0.000 1.182 179 A CA 1.858 53.650 52.037 -0.408 0.000 0.633 179 A CB -0.810 17.807 19.000 -0.639 0.000 0.819 179 A HN 0.632 nan 8.150 nan 0.000 0.448 180 Y N -0.435 119.898 120.300 0.057 0.000 2.184 180 Y HA -0.096 4.462 4.550 0.013 0.000 0.290 180 Y C 2.629 178.468 175.900 -0.102 0.000 1.129 180 Y CA 1.067 59.297 58.100 0.217 0.000 1.144 180 Y CB -0.914 37.896 38.460 0.583 0.000 0.995 180 Y HN 0.066 nan 8.280 nan 0.000 0.513 181 V N 0.331 120.189 119.914 -0.094 0.000 2.324 181 V HA -0.308 3.820 4.120 0.013 0.000 0.250 181 V C 2.048 177.881 176.094 -0.435 0.000 1.060 181 V CA 1.954 63.935 62.300 -0.530 0.000 1.042 181 V CB -0.783 30.254 31.823 -1.310 0.000 0.650 181 V HN 0.392 nan 8.190 nan 0.000 0.450 182 L N -1.335 119.683 121.223 -0.341 0.000 2.529 182 L HA 0.055 4.403 4.340 0.013 0.000 0.223 182 L C 2.308 179.185 176.870 0.012 0.000 1.113 182 L CA 0.627 55.388 54.840 -0.132 0.000 0.861 182 L CB -0.328 41.616 42.059 -0.191 0.000 1.012 182 L HN 0.224 nan 8.230 nan 0.000 0.461 183 K N -0.699 119.623 120.400 -0.130 0.000 2.116 183 K HA -0.142 4.186 4.320 0.013 0.000 0.203 183 K C 1.952 178.421 176.600 -0.218 0.000 1.052 183 K CA 1.059 57.239 56.287 -0.178 0.000 0.952 183 K CB -0.060 32.314 32.500 -0.211 0.000 0.729 183 K HN 0.131 nan 8.250 nan 0.000 0.446 184 Y N 1.445 121.378 120.300 -0.612 0.000 2.117 184 Y HA -0.011 4.547 4.550 0.013 0.000 0.277 184 Y C 0.676 176.369 175.900 -0.344 0.000 1.104 184 Y CA 1.007 58.647 58.100 -0.768 0.000 1.089 184 Y CB -0.482 36.968 38.460 -1.683 0.000 0.999 184 Y HN -0.175 nan 8.280 nan 0.000 0.480 185 L N 3.672 124.481 121.223 -0.691 0.000 2.480 185 L HA 0.167 4.515 4.340 0.013 0.000 0.243 185 L C -0.389 176.462 176.870 -0.032 0.000 1.315 185 L CA -0.580 53.920 54.840 -0.566 0.000 1.231 185 L CB -1.005 40.642 42.059 -0.686 0.000 1.444 185 L HN 0.341 nan 8.230 nan 0.000 0.409 186 D N -0.862 119.551 120.400 0.022 0.000 2.363 186 D HA -0.133 4.515 4.640 0.013 0.000 0.240 186 D C 1.072 177.529 176.300 0.262 0.000 1.236 186 D CA -0.257 53.910 54.000 0.278 0.000 0.927 186 D CB 0.631 41.537 40.800 0.176 0.000 1.150 186 D HN 0.088 nan 8.370 nan 0.000 0.458 187 F N 0.160 120.274 119.950 0.274 0.000 2.095 187 F HA -0.228 4.307 4.527 0.013 0.000 0.298 187 F C 2.243 178.067 175.800 0.039 0.000 1.104 187 F CA 2.289 60.405 58.000 0.194 0.000 1.232 187 F CB -0.254 38.870 39.000 0.206 0.000 0.987 187 F HN 0.290 nan 8.300 nan 0.000 0.475 188 V N -2.924 117.109 119.914 0.198 0.000 2.343 188 V HA -0.251 3.877 4.120 0.013 0.000 0.247 188 V C 2.052 178.096 176.094 -0.083 0.000 1.051 188 V CA 2.367 64.702 62.300 0.057 0.000 1.036 188 V CB -1.686 30.183 31.823 0.077 0.000 0.654 188 V HN 0.365 nan 8.190 nan 0.000 0.451 189 T N 0.614 115.111 114.554 -0.095 0.000 2.708 189 T HA -0.205 4.153 4.350 0.013 0.000 0.266 189 T C 1.857 176.389 174.700 -0.280 0.000 1.037 189 T CA 2.450 64.451 62.100 -0.166 0.000 1.146 189 T CB -0.431 68.351 68.868 -0.143 0.000 0.865 189 T HN 0.495 nan 8.240 nan 0.000 0.435 190 M N 0.812 120.154 119.600 -0.431 0.000 2.108 190 M HA -0.049 4.439 4.480 0.013 0.000 0.261 190 M C 1.950 177.939 176.300 -0.517 0.000 1.066 190 M CA 1.578 56.468 55.300 -0.683 0.000 1.107 190 M CB -0.462 31.405 32.600 -1.222 0.000 1.356 190 M HN 0.064 nan 8.290 nan 0.000 0.406 191 M N -1.000 118.320 119.600 -0.467 0.000 2.132 191 M HA -0.104 4.384 4.480 0.013 0.000 0.263 191 M C 2.267 178.434 176.300 -0.222 0.000 1.065 191 M CA 1.463 56.555 55.300 -0.347 0.000 1.122 191 M CB -1.526 30.918 32.600 -0.260 0.000 1.365 191 M HN 0.285 nan 8.290 nan 0.000 0.411 192 S N 0.566 116.155 115.700 -0.185 0.000 2.356 192 S HA -0.143 4.335 4.470 0.013 0.000 0.223 192 S C 1.736 176.242 174.600 -0.155 0.000 1.032 192 S CA 1.183 59.289 58.200 -0.157 0.000 1.005 192 S CB -0.542 62.557 63.200 -0.168 0.000 0.867 192 S HN 0.434 nan 8.310 nan 0.000 0.449 193 F N 2.610 122.401 119.950 -0.266 0.000 2.069 193 F HA -0.148 4.388 4.527 0.014 0.000 0.298 193 F C 2.367 178.024 175.800 -0.238 0.000 1.113 193 F CA 1.233 59.089 58.000 -0.240 0.000 1.214 193 F CB -0.794 38.037 39.000 -0.282 0.000 0.978 193 F HN 0.175 nan 8.300 nan 0.000 0.474 194 A N -0.075 122.629 122.820 -0.193 0.000 1.940 194 A HA -0.277 4.051 4.320 0.013 0.000 0.219 194 A C 2.274 179.684 177.584 -0.290 0.000 1.176 194 A CA 2.004 53.890 52.037 -0.252 0.000 0.631 194 A CB -0.884 17.984 19.000 -0.220 0.000 0.814 194 A HN 0.496 nan 8.150 nan 0.000 0.446 195 K N -1.533 118.720 120.400 -0.246 0.000 2.365 195 K HA 0.081 4.409 4.320 0.013 0.000 0.199 195 K C 1.038 177.506 176.600 -0.221 0.000 1.045 195 K CA 0.754 56.922 56.287 -0.197 0.000 0.962 195 K CB -0.283 32.128 32.500 -0.148 0.000 0.759 195 K HN 0.733 nan 8.250 nan 0.000 0.469 196 G N 1.974 110.585 108.800 -0.315 0.000 2.160 196 G HA2 -0.238 3.730 3.960 0.013 0.000 0.251 196 G HA3 -0.238 3.730 3.960 0.013 0.000 0.251 196 G C -0.369 174.423 174.900 -0.181 0.000 1.008 196 G CA 0.427 45.353 45.100 -0.289 0.000 0.724 196 G HN 0.458 nan 8.290 nan 0.000 0.514 197 D N 0.528 120.831 120.400 -0.162 0.000 2.517 197 D HA 0.458 5.106 4.640 0.013 0.000 0.220 197 D C 0.414 176.637 176.300 -0.128 0.000 1.158 197 D CA 0.024 53.959 54.000 -0.107 0.000 0.992 197 D CB -0.378 40.366 40.800 -0.094 0.000 1.058 197 D HN 0.368 nan 8.370 nan 0.000 0.516 198 L N 2.775 123.947 121.223 -0.086 0.000 2.409 198 L HA 0.391 4.739 4.340 0.013 0.000 0.272 198 L C -0.401 176.481 176.870 0.021 0.000 0.980 198 L CA -1.165 53.618 54.840 -0.095 0.000 0.826 198 L CB 1.543 43.554 42.059 -0.079 0.000 1.268 198 L HN 0.103 nan 8.230 nan 0.000 0.407 199 W N 2.458 123.602 121.300 -0.261 0.000 2.190 199 W HA 0.470 5.138 4.660 0.014 0.000 0.330 199 W C 0.677 176.840 176.519 -0.593 0.000 1.299 199 W CA -0.620 56.443 57.345 -0.469 0.000 1.215 199 W CB 0.724 29.880 29.460 -0.507 0.000 1.147 199 W HN 0.478 nan 8.180 nan 0.000 0.563 200 T N -0.701 113.506 114.554 -0.577 0.000 2.841 200 T HA 0.663 5.021 4.350 0.013 0.000 0.296 200 T C -1.344 172.935 174.700 -0.702 0.000 1.166 200 T CA -1.017 60.815 62.100 -0.447 0.000 1.007 200 T CB 2.093 70.908 68.868 -0.089 0.000 1.253 200 T HN 0.398 nan 8.240 nan 0.000 0.511 201 W N 0.161 121.520 121.300 0.099 0.000 2.781 201 W HA 0.579 5.247 4.660 0.013 0.000 0.333 201 W C 0.892 177.471 176.519 0.101 0.000 1.047 201 W CA -1.033 56.359 57.345 0.078 0.000 1.236 201 W CB 2.058 31.558 29.460 0.066 0.000 1.394 201 W HN 1.063 nan 8.180 nan 0.000 0.466 202 A N 1.710 124.705 122.820 0.292 0.000 1.940 202 A HA -0.184 4.144 4.320 0.013 0.000 0.219 202 A C 1.335 179.154 177.584 0.391 0.000 1.176 202 A CA 1.696 53.946 52.037 0.356 0.000 0.631 202 A CB -0.206 18.978 19.000 0.305 0.000 0.814 202 A HN 0.583 nan 8.150 nan 0.000 0.446 203 D N -0.822 119.760 120.400 0.304 0.000 2.339 203 D HA 0.344 4.992 4.640 0.013 0.000 0.217 203 D C 0.933 177.334 176.300 0.168 0.000 1.050 203 D CA 1.097 55.228 54.000 0.218 0.000 0.856 203 D CB 0.110 41.008 40.800 0.163 0.000 0.922 203 D HN 0.618 nan 8.370 nan 0.000 0.518 204 G N 1.089 110.032 108.800 0.239 0.000 2.692 204 G HA2 -0.268 3.700 3.960 0.013 0.000 0.686 204 G HA3 -0.268 3.700 3.960 0.013 0.000 0.686 204 G C 1.028 175.965 174.900 0.061 0.000 1.243 204 G CA -0.071 45.136 45.100 0.178 0.000 0.782 204 G HN 0.056 nan 8.290 nan 0.000 0.625 205 T N -1.588 112.982 114.554 0.026 0.000 2.803 205 T HA -0.207 4.151 4.350 0.013 0.000 0.269 205 T C 2.091 176.640 174.700 -0.252 0.000 1.052 205 T CA 2.171 64.093 62.100 -0.298 0.000 1.136 205 T CB -0.210 68.532 68.868 -0.209 0.000 0.864 205 T HN 0.866 nan 8.240 nan 0.000 0.467 206 Q N 1.130 120.866 119.800 -0.106 0.000 2.135 206 Q HA -0.121 4.227 4.340 0.013 0.000 0.204 206 Q C 2.552 178.463 176.000 -0.148 0.000 0.981 206 Q CA 1.572 57.340 55.803 -0.059 0.000 0.856 206 Q CB -0.608 28.084 28.738 -0.076 0.000 0.902 206 Q HN 0.727 nan 8.270 nan 0.000 0.425 207 A N 1.516 124.184 122.820 -0.253 0.000 1.883 207 A HA -0.253 4.075 4.320 0.013 0.000 0.217 207 A C 2.127 179.257 177.584 -0.756 0.000 1.186 207 A CA 2.078 53.835 52.037 -0.466 0.000 0.624 207 A CB -0.876 17.946 19.000 -0.298 0.000 0.822 207 A HN 0.718 nan 8.150 nan 0.000 0.444 208 M N -2.882 116.360 119.600 -0.595 0.000 2.296 208 M HA 0.001 4.489 4.480 0.013 0.000 0.265 208 M C 1.712 177.651 176.300 -0.602 0.000 1.064 208 M CA 1.692 56.640 55.300 -0.588 0.000 1.109 208 M CB -0.732 31.438 32.600 -0.717 0.000 1.396 208 M HN 0.191 nan 8.290 nan 0.000 0.430 209 F N 1.766 121.537 119.950 -0.299 0.000 2.234 209 F HA 0.043 4.578 4.527 0.014 0.000 0.296 209 F C 2.383 178.110 175.800 -0.122 0.000 1.089 209 F CA 1.219 59.107 58.000 -0.187 0.000 1.343 209 F CB -0.577 38.308 39.000 -0.192 0.000 1.040 209 F HN 0.217 nan 8.300 nan 0.000 0.498 210 E N -0.544 119.642 120.200 -0.024 0.000 2.058 210 E HA -0.242 4.116 4.350 0.013 0.000 0.194 210 E C 1.908 178.542 176.600 0.057 0.000 0.997 210 E CA 1.849 58.240 56.400 -0.014 0.000 0.801 210 E CB -0.391 29.254 29.700 -0.092 0.000 0.746 210 E HN 0.618 nan 8.360 nan 0.000 0.450 211 H N -0.202 118.848 119.070 -0.033 0.000 2.357 211 H HA -0.091 4.473 4.556 0.013 0.000 0.301 211 H C 2.226 177.526 175.328 -0.046 0.000 1.082 211 H CA 0.590 56.611 56.048 -0.046 0.000 1.342 211 H CB 0.077 29.795 29.762 -0.074 0.000 1.389 211 H HN 0.058 nan 8.280 nan 0.000 0.511 212 L N 1.596 122.842 121.223 0.038 0.000 2.012 212 L HA -0.210 4.139 4.340 0.013 0.000 0.210 212 L C 2.030 178.930 176.870 0.050 0.000 1.073 212 L CA 1.881 56.725 54.840 0.007 0.000 0.748 212 L CB -0.761 41.279 42.059 -0.033 0.000 0.891 212 L HN 0.176 nan 8.230 nan 0.000 0.431 213 N N -0.221 118.528 118.700 0.082 0.000 2.094 213 N HA -0.222 4.526 4.740 0.013 0.000 0.191 213 N C 1.766 177.326 175.510 0.085 0.000 1.023 213 N CA 1.889 54.996 53.050 0.095 0.000 0.857 213 N CB -0.332 38.216 38.487 0.103 0.000 1.013 213 N HN 0.518 nan 8.380 nan 0.000 0.426 214 A N -0.780 122.088 122.820 0.079 0.000 1.969 214 A HA -0.103 4.225 4.320 0.013 0.000 0.218 214 A C 2.239 179.846 177.584 0.039 0.000 1.169 214 A CA 2.036 54.111 52.037 0.062 0.000 0.635 214 A CB -1.313 17.727 19.000 0.067 0.000 0.810 214 A HN 0.622 nan 8.150 nan 0.000 0.445 215 T N -1.850 112.723 114.554 0.033 0.000 3.035 215 T HA 0.196 4.554 4.350 0.013 0.000 0.268 215 T C 0.716 175.428 174.700 0.020 0.000 1.109 215 T CA 0.076 62.183 62.100 0.012 0.000 1.119 215 T CB -0.634 68.231 68.868 -0.005 0.000 0.900 215 T HN 0.251 nan 8.240 nan 0.000 0.503 216 L N 1.551 122.804 121.223 0.049 0.000 2.461 216 L HA 0.221 4.569 4.340 0.013 0.000 0.272 216 L C 1.791 178.691 176.870 0.050 0.000 1.197 216 L CA -0.217 54.680 54.840 0.096 0.000 0.836 216 L CB 0.504 42.675 42.059 0.186 0.000 1.105 216 L HN 0.166 nan 8.230 nan 0.000 0.477 217 E N 0.571 120.785 120.200 0.022 0.000 2.118 217 E HA -0.150 4.208 4.350 0.013 0.000 0.195 217 E C -0.087 176.235 176.600 -0.462 0.000 0.992 217 E CA 1.156 57.417 56.400 -0.233 0.000 0.804 217 E CB 0.140 29.664 29.700 -0.293 0.000 0.741 217 E HN 0.428 nan 8.360 nan 0.000 0.458 218 H N -0.357 118.713 119.070 -0.001 0.000 2.675 218 H HA 0.282 4.846 4.556 0.013 0.000 0.258 218 H C -2.452 172.911 175.328 0.059 0.000 1.271 218 H CA -2.569 53.417 56.048 -0.104 0.000 1.462 218 H CB 0.568 30.059 29.762 -0.451 0.000 1.467 218 H HN 0.023 nan 8.280 nan 0.000 0.501 219 P HA -0.005 nan 4.420 nan 0.000 0.267 219 P C 0.148 177.527 177.300 0.132 0.000 1.200 219 P CA -0.106 63.073 63.100 0.132 0.000 0.772 219 P CB 0.735 32.489 31.700 0.089 0.000 0.855 220 A N 2.901 125.799 122.820 0.129 0.000 2.561 220 A HA 0.002 4.330 4.320 0.013 0.000 0.234 220 A C 0.477 178.115 177.584 0.090 0.000 1.055 220 A CA 0.143 52.248 52.037 0.114 0.000 0.756 220 A CB -0.289 18.767 19.000 0.094 0.000 0.986 220 A HN 0.450 nan 8.150 nan 0.000 0.505 221 E N 1.977 122.232 120.200 0.092 0.000 2.259 221 E HA 0.228 4.586 4.350 0.013 0.000 0.281 221 E C 0.102 176.755 176.600 0.088 0.000 1.037 221 E CA 0.150 56.608 56.400 0.097 0.000 0.854 221 E CB 0.788 30.567 29.700 0.132 0.000 1.051 221 E HN 0.592 nan 8.360 nan 0.000 0.409 222 R N 1.898 122.442 120.500 0.073 0.000 2.856 222 R HA 0.350 4.698 4.340 0.013 0.000 0.258 222 R C 0.287 176.609 176.300 0.037 0.000 1.066 222 R CA -0.949 55.176 56.100 0.043 0.000 1.045 222 R CB 0.762 31.084 30.300 0.038 0.000 1.178 222 R HN 0.437 nan 8.270 nan 0.000 0.499 223 N N -0.801 117.902 118.700 0.004 0.000 2.721 223 N HA -0.145 4.603 4.740 0.013 0.000 0.249 223 N C -0.971 174.524 175.510 -0.024 0.000 1.072 223 N CA 0.639 53.683 53.050 -0.009 0.000 0.710 223 N CB -1.251 37.242 38.487 0.010 0.000 0.993 223 N HN 0.209 nan 8.380 nan 0.000 0.547 224 V N 0.889 120.784 119.914 -0.032 0.000 2.368 224 V HA 0.122 4.250 4.120 0.013 0.000 0.266 224 V C 0.556 176.561 176.094 -0.148 0.000 1.045 224 V CA -0.511 61.742 62.300 -0.079 0.000 0.899 224 V CB 1.666 33.483 31.823 -0.010 0.000 1.006 224 V HN 0.063 nan 8.190 nan 0.000 0.470 225 D N 5.638 125.920 120.400 -0.197 0.000 2.479 225 D HA 0.274 4.922 4.640 0.013 0.000 0.218 225 D C 0.050 176.194 176.300 -0.259 0.000 1.131 225 D CA -0.311 53.568 54.000 -0.203 0.000 0.916 225 D CB 0.518 41.221 40.800 -0.161 0.000 1.022 225 D HN 0.457 nan 8.370 nan 0.000 0.515 226 I N 3.285 123.689 120.570 -0.276 0.000 2.421 226 I HA 0.015 4.193 4.170 0.013 0.000 0.291 226 I C 1.876 177.846 176.117 -0.245 0.000 1.089 226 I CA -0.015 61.125 61.300 -0.266 0.000 1.354 226 I CB 1.033 38.889 38.000 -0.240 0.000 1.413 226 I HN 0.358 nan 8.210 nan 0.000 0.513 227 T N 3.013 117.493 114.554 -0.124 0.000 3.044 227 T HA 0.134 4.492 4.350 0.013 0.000 0.255 227 T C 0.804 175.533 174.700 0.047 0.000 1.073 227 T CA 0.025 62.092 62.100 -0.056 0.000 1.125 227 T CB 0.311 69.148 68.868 -0.051 0.000 0.908 227 T HN 0.569 nan 8.240 nan 0.000 0.480 228 R N -0.034 120.538 120.500 0.120 0.000 2.561 228 R HA 0.613 4.961 4.340 0.013 0.000 0.266 228 R C -2.109 174.366 176.300 0.291 0.000 1.091 228 R CA -0.764 55.440 56.100 0.173 0.000 0.927 228 R CB 1.542 31.855 30.300 0.022 0.000 1.240 228 R HN 0.267 nan 8.270 nan 0.000 0.449 229 I N 3.404 124.131 120.570 0.262 0.000 2.436 229 I HA 0.367 4.545 4.170 0.013 0.000 0.289 229 I C -0.097 176.137 176.117 0.195 0.000 1.010 229 I CA -0.773 60.692 61.300 0.275 0.000 1.098 229 I CB 2.241 40.444 38.000 0.338 0.000 1.266 229 I HN 0.720 nan 8.210 nan 0.000 0.434 230 T N 2.217 116.913 114.554 0.238 0.000 2.916 230 T HA 0.596 4.954 4.350 0.013 0.000 0.292 230 T C -0.097 174.705 174.700 0.169 0.000 1.055 230 T CA -0.903 61.298 62.100 0.169 0.000 1.009 230 T CB 2.268 71.230 68.868 0.156 0.000 1.118 230 T HN 0.634 nan 8.240 nan 0.000 0.497 231 R N 0.796 121.366 120.500 0.117 0.000 2.734 231 R HA 0.261 4.609 4.340 0.013 0.000 0.395 231 R C -0.821 175.517 176.300 0.064 0.000 1.096 231 R CA -0.436 55.723 56.100 0.098 0.000 1.071 231 R CB 0.583 30.936 30.300 0.089 0.000 1.348 231 R HN 0.657 nan 8.270 nan 0.000 0.600 232 E N 0.681 120.919 120.200 0.064 0.000 2.349 232 E HA 0.118 4.476 4.350 0.013 0.000 0.265 232 E C -0.113 176.510 176.600 0.039 0.000 1.064 232 E CA -0.403 56.021 56.400 0.040 0.000 0.886 232 E CB 0.493 30.211 29.700 0.030 0.000 1.036 232 E HN 0.073 nan 8.360 nan 0.000 0.413 233 D N 1.358 121.773 120.400 0.025 0.000 2.907 233 D HA -0.175 4.473 4.640 0.013 0.000 0.226 233 D C 0.635 176.952 176.300 0.027 0.000 1.141 233 D CA 1.173 55.187 54.000 0.023 0.000 0.779 233 D CB -1.343 39.471 40.800 0.023 0.000 1.095 233 D HN 0.928 nan 8.370 nan 0.000 0.430 234 G N -0.738 108.076 108.800 0.023 0.000 2.153 234 G HA2 -0.346 3.622 3.960 0.013 0.000 0.252 234 G HA3 -0.346 3.622 3.960 0.013 0.000 0.252 234 G C 0.289 175.212 174.900 0.039 0.000 0.994 234 G CA 1.012 46.125 45.100 0.022 0.000 0.698 234 G HN 0.355 nan 8.290 nan 0.000 0.521 235 K N -0.831 119.602 120.400 0.055 0.000 2.400 235 K HA 0.764 5.092 4.320 0.013 0.000 0.246 235 K C -0.329 176.331 176.600 0.099 0.000 0.995 235 K CA -0.836 55.498 56.287 0.079 0.000 0.840 235 K CB 2.451 35.008 32.500 0.095 0.000 1.293 235 K HN 0.171 nan 8.250 nan 0.000 0.445 236 V N 1.354 121.336 119.914 0.114 0.000 2.448 236 V HA 0.264 4.392 4.120 0.013 0.000 0.295 236 V C -0.896 175.292 176.094 0.158 0.000 1.025 236 V CA -0.776 61.604 62.300 0.134 0.000 0.859 236 V CB 1.180 33.071 31.823 0.114 0.000 0.988 236 V HN 0.672 nan 8.190 nan 0.000 0.431 237 H N 4.328 123.458 119.070 0.100 0.000 2.589 237 H HA 0.670 5.233 4.556 0.013 0.000 0.335 237 H C -0.846 174.532 175.328 0.084 0.000 1.019 237 H CA -0.414 55.674 56.048 0.067 0.000 1.213 237 H CB 1.344 31.140 29.762 0.057 0.000 1.472 237 H HN 0.597 nan 8.280 nan 0.000 0.508 238 I N 5.446 125.911 120.570 -0.176 0.000 2.362 238 I HA 0.195 4.373 4.170 0.013 0.000 0.289 238 I C -0.365 175.663 176.117 -0.148 0.000 0.994 238 I CA -0.627 60.677 61.300 0.006 0.000 1.158 238 I CB 0.990 39.072 38.000 0.137 0.000 1.315 238 I HN 0.570 nan 8.210 nan 0.000 0.451 239 H N 4.693 123.784 119.070 0.035 0.000 2.519 239 H HA 0.398 4.962 4.556 0.013 0.000 0.316 239 H C -0.047 175.145 175.328 -0.226 0.000 1.065 239 H CA -0.312 55.715 56.048 -0.035 0.000 1.264 239 H CB 1.879 31.668 29.762 0.045 0.000 1.413 239 H HN 0.592 nan 8.280 nan 0.000 0.465 240 T N -1.278 113.058 114.554 -0.363 0.000 2.926 240 T HA 0.109 4.467 4.350 0.013 0.000 0.289 240 T C 1.492 175.984 174.700 -0.346 0.000 1.054 240 T CA -0.402 61.387 62.100 -0.519 0.000 1.015 240 T CB 1.469 69.667 68.868 -1.118 0.000 1.167 240 T HN 0.524 nan 8.240 nan 0.000 0.526 241 T N -1.599 112.786 114.554 -0.282 0.000 2.929 241 T HA -0.044 4.314 4.350 0.013 0.000 0.271 241 T C 0.721 175.340 174.700 -0.135 0.000 1.085 241 T CA 1.281 63.284 62.100 -0.162 0.000 1.125 241 T CB -0.385 68.409 68.868 -0.123 0.000 0.874 241 T HN 0.640 nan 8.240 nan 0.000 0.494 242 D N -0.261 120.008 120.400 -0.218 0.000 2.449 242 D HA 0.212 4.860 4.640 0.013 0.000 0.210 242 D C 0.442 176.791 176.300 0.083 0.000 1.094 242 D CA 0.001 53.965 54.000 -0.061 0.000 0.846 242 D CB 0.558 41.364 40.800 0.009 0.000 1.003 242 D HN 0.726 nan 8.370 nan 0.000 0.504 243 W N 1.335 122.640 121.300 0.008 0.000 3.059 243 W HA 0.363 5.030 4.660 0.013 0.000 0.329 243 W C -2.064 174.444 176.519 -0.017 0.000 1.246 243 W CA -0.874 56.468 57.345 -0.004 0.000 1.190 243 W CB 0.487 29.933 29.460 -0.023 0.000 1.423 243 W HN -0.253 nan 8.180 nan 0.000 0.571 244 D N 1.019 121.678 120.400 0.431 0.000 2.896 244 D HA 0.641 5.289 4.640 0.013 0.000 0.241 244 D C -0.915 175.476 176.300 0.152 0.000 1.188 244 D CA -0.630 53.510 54.000 0.234 0.000 0.879 244 D CB 3.004 43.818 40.800 0.024 0.000 1.553 244 D HN 0.437 nan 8.370 nan 0.000 0.515 245 R N 0.731 121.190 120.500 -0.070 0.000 2.774 245 R HA 0.377 4.725 4.340 0.013 0.000 0.272 245 R C -0.909 175.082 176.300 -0.515 0.000 1.000 245 R CA -0.899 55.055 56.100 -0.243 0.000 0.906 245 R CB 2.840 32.982 30.300 -0.264 0.000 1.227 245 R HN 0.576 nan 8.270 nan 0.000 0.468 246 E N 0.996 121.027 120.200 -0.282 0.000 2.204 246 E HA 0.431 4.789 4.350 0.013 0.000 0.276 246 E C -1.059 175.513 176.600 -0.047 0.000 0.974 246 E CA -0.353 55.977 56.400 -0.116 0.000 0.815 246 E CB 1.527 31.284 29.700 0.095 0.000 1.119 246 E HN 0.442 nan 8.360 nan 0.000 0.393 247 S N 2.366 118.071 115.700 0.009 0.000 2.667 247 S HA 0.229 4.707 4.470 0.013 0.000 0.292 247 S C -0.429 174.213 174.600 0.070 0.000 1.126 247 S CA -0.814 57.409 58.200 0.038 0.000 0.881 247 S CB 1.480 64.712 63.200 0.053 0.000 1.132 247 S HN 0.619 nan 8.310 nan 0.000 0.492 248 D N 0.267 120.717 120.400 0.083 0.000 2.277 248 D HA 0.165 4.813 4.640 0.013 0.000 0.209 248 D C 0.095 176.459 176.300 0.106 0.000 0.970 248 D CA 1.018 55.073 54.000 0.092 0.000 0.874 248 D CB 0.411 41.272 40.800 0.102 0.000 0.982 248 D HN 0.195 nan 8.370 nan 0.000 0.504 249 V N 1.260 121.254 119.914 0.134 0.000 2.841 249 V HA 0.347 4.475 4.120 0.013 0.000 0.310 249 V C -1.062 175.133 176.094 0.168 0.000 1.090 249 V CA -1.003 61.402 62.300 0.175 0.000 0.930 249 V CB 2.967 34.949 31.823 0.266 0.000 1.014 249 V HN -0.110 nan 8.190 nan 0.000 0.425 250 L N 4.651 125.964 121.223 0.150 0.000 2.325 250 L HA 0.761 5.109 4.340 0.013 0.000 0.281 250 L C -0.753 176.187 176.870 0.116 0.000 1.004 250 L CA -0.113 54.791 54.840 0.105 0.000 0.823 250 L CB 1.737 43.825 42.059 0.050 0.000 1.236 250 L HN 0.478 nan 8.230 nan 0.000 0.415 251 V N 6.705 126.686 119.914 0.112 0.000 2.357 251 V HA 0.422 4.550 4.120 0.013 0.000 0.284 251 V C -0.093 176.016 176.094 0.026 0.000 1.018 251 V CA -0.519 61.839 62.300 0.096 0.000 0.841 251 V CB 1.509 33.380 31.823 0.081 0.000 0.991 251 V HN 0.569 nan 8.190 nan 0.000 0.437 252 L N 5.086 126.290 121.223 -0.031 0.000 2.265 252 L HA 0.430 4.778 4.340 0.013 0.000 0.289 252 L C 1.048 177.925 176.870 0.012 0.000 1.033 252 L CA -0.131 54.670 54.840 -0.065 0.000 0.814 252 L CB 1.696 43.613 42.059 -0.237 0.000 1.203 252 L HN 0.828 nan 8.230 nan 0.000 0.423 253 T N -0.683 113.889 114.554 0.029 0.000 3.174 253 T HA 0.248 4.606 4.350 0.013 0.000 0.269 253 T C 0.186 174.903 174.700 0.029 0.000 1.017 253 T CA -0.324 61.801 62.100 0.043 0.000 0.899 253 T CB -0.050 68.848 68.868 0.051 0.000 1.077 253 T HN 0.266 nan 8.240 nan 0.000 0.552 254 V N -2.093 117.834 119.914 0.022 0.000 2.975 254 V HA 0.752 4.880 4.120 0.013 0.000 0.318 254 V C -2.966 173.129 176.094 0.001 0.000 1.077 254 V CA -3.279 59.036 62.300 0.025 0.000 1.000 254 V CB 0.827 32.695 31.823 0.074 0.000 1.066 254 V HN -0.106 nan 8.190 nan 0.000 0.452 255 P HA 0.207 nan 4.420 nan 0.000 0.262 255 P C 0.794 178.075 177.300 -0.031 0.000 1.199 255 P CA 0.261 63.317 63.100 -0.073 0.000 0.763 255 P CB 0.333 31.807 31.700 -0.376 0.000 0.790 256 L N 2.975 124.135 121.223 -0.106 0.000 2.156 256 L HA -0.141 4.207 4.340 0.013 0.000 0.208 256 L C 2.401 179.263 176.870 -0.014 0.000 1.095 256 L CA 1.182 55.861 54.840 -0.268 0.000 0.770 256 L CB -0.709 40.778 42.059 -0.953 0.000 0.914 256 L HN 0.461 nan 8.230 nan 0.000 0.439 257 E N 1.543 121.781 120.200 0.065 0.000 2.110 257 E HA -0.254 4.104 4.350 0.013 0.000 0.193 257 E C 1.740 178.407 176.600 0.112 0.000 0.988 257 E CA 1.355 57.853 56.400 0.163 0.000 0.804 257 E CB -0.257 29.536 29.700 0.155 0.000 0.745 257 E HN 0.469 nan 8.360 nan 0.000 0.458 258 K N -0.126 120.314 120.400 0.066 0.000 2.148 258 K HA -0.057 4.271 4.320 0.013 0.000 0.204 258 K C 2.046 178.702 176.600 0.094 0.000 1.050 258 K CA 1.095 57.428 56.287 0.077 0.000 0.942 258 K CB -0.396 32.118 32.500 0.024 0.000 0.724 258 K HN 0.099 nan 8.250 nan 0.000 0.446 259 F N 2.175 122.049 119.950 -0.127 0.000 2.202 259 F HA -0.163 4.371 4.527 0.012 0.000 0.301 259 F C 1.555 177.056 175.800 -0.498 0.000 1.082 259 F CA 1.149 58.845 58.000 -0.506 0.000 1.313 259 F CB -0.173 38.693 39.000 -0.224 0.000 1.024 259 F HN -0.105 nan 8.300 nan 0.000 0.495 260 L N -0.007 121.066 121.223 -0.249 0.000 2.079 260 L HA -0.249 4.099 4.340 0.013 0.000 0.210 260 L C 1.816 178.508 176.870 -0.297 0.000 1.081 260 L CA 1.536 56.230 54.840 -0.243 0.000 0.752 260 L CB -0.897 41.159 42.059 -0.004 0.000 0.896 260 L HN 0.068 nan 8.230 nan 0.000 0.433 261 D N -0.848 119.428 120.400 -0.207 0.000 2.348 261 D HA -0.133 4.515 4.640 0.013 0.000 0.216 261 D C 0.863 177.144 176.300 -0.033 0.000 0.970 261 D CA 0.977 54.934 54.000 -0.072 0.000 0.889 261 D CB 0.086 40.917 40.800 0.052 0.000 0.912 261 D HN 0.628 nan 8.370 nan 0.000 0.524 262 Y N -1.315 118.887 120.300 -0.165 0.000 2.721 262 Y HA 0.469 5.028 4.550 0.015 0.000 0.251 262 Y C -0.138 175.640 175.900 -0.202 0.000 1.136 262 Y CA -1.027 56.990 58.100 -0.138 0.000 1.142 262 Y CB -0.196 38.220 38.460 -0.073 0.000 1.212 262 Y HN -0.168 nan 8.280 nan 0.000 0.565 263 S N -0.904 114.512 115.700 -0.474 0.000 2.618 263 S HA 0.325 4.803 4.470 0.013 0.000 0.277 263 S C -0.796 173.630 174.600 -0.291 0.000 1.138 263 S CA -0.676 57.227 58.200 -0.495 0.000 0.844 263 S CB 1.462 63.897 63.200 -1.276 0.000 1.127 263 S HN 0.278 nan 8.310 nan 0.000 0.474 264 D N 0.927 121.235 120.400 -0.153 0.000 2.934 264 D HA 0.342 4.990 4.640 0.013 0.000 0.237 264 D C 0.563 176.819 176.300 -0.073 0.000 1.158 264 D CA -0.336 53.616 54.000 -0.081 0.000 0.971 264 D CB -0.651 40.139 40.800 -0.016 0.000 1.123 264 D HN 0.794 nan 8.370 nan 0.000 0.467 265 A N 1.904 124.643 122.820 -0.135 0.000 2.524 265 A HA 0.257 4.585 4.320 0.013 0.000 0.250 265 A C 0.552 178.113 177.584 -0.039 0.000 1.078 265 A CA -0.400 51.599 52.037 -0.064 0.000 0.761 265 A CB 0.077 19.021 19.000 -0.092 0.000 1.012 265 A HN 0.559 nan 8.150 nan 0.000 0.500 266 D N 1.843 122.232 120.400 -0.019 0.000 2.414 266 D HA 0.115 4.763 4.640 0.013 0.000 0.259 266 D C 0.216 176.474 176.300 -0.071 0.000 1.269 266 D CA -0.149 53.826 54.000 -0.042 0.000 1.028 266 D CB 0.277 41.056 40.800 -0.036 0.000 1.093 266 D HN 0.367 nan 8.370 nan 0.000 0.545 267 D N -0.992 119.368 120.400 -0.067 0.000 2.117 267 D HA -0.108 4.540 4.640 0.013 0.000 0.198 267 D C 1.352 177.603 176.300 -0.081 0.000 0.982 267 D CA 1.024 54.986 54.000 -0.064 0.000 0.828 267 D CB -0.258 40.514 40.800 -0.047 0.000 0.967 267 D HN 0.379 nan 8.370 nan 0.000 0.464 268 D N 0.702 121.036 120.400 -0.109 0.000 2.117 268 D HA -0.112 4.536 4.640 0.013 0.000 0.197 268 D C 1.951 178.066 176.300 -0.307 0.000 0.987 268 D CA 0.744 54.659 54.000 -0.141 0.000 0.829 268 D CB -0.208 40.449 40.800 -0.238 0.000 0.961 268 D HN 0.363 nan 8.370 nan 0.000 0.460 269 E N 0.452 120.396 120.200 -0.427 0.000 2.038 269 E HA -0.155 4.203 4.350 0.013 0.000 0.195 269 E C 2.268 178.559 176.600 -0.516 0.000 1.000 269 E CA 0.814 56.734 56.400 -0.799 0.000 0.803 269 E CB 0.008 29.524 29.700 -0.307 0.000 0.750 269 E HN 0.215 nan 8.360 nan 0.000 0.448 270 R N 0.599 120.984 120.500 -0.192 0.000 2.081 270 R HA -0.162 4.186 4.340 0.013 0.000 0.235 270 R C 2.421 178.683 176.300 -0.063 0.000 1.131 270 R CA 1.324 57.382 56.100 -0.071 0.000 0.960 270 R CB -0.218 30.051 30.300 -0.053 0.000 0.856 270 R HN 0.270 nan 8.270 nan 0.000 0.436 271 E N -0.061 120.083 120.200 -0.093 0.000 2.031 271 E HA -0.203 4.155 4.350 0.013 0.000 0.193 271 E C 1.531 178.010 176.600 -0.202 0.000 0.994 271 E CA 1.324 57.645 56.400 -0.132 0.000 0.800 271 E CB -0.020 29.609 29.700 -0.118 0.000 0.752 271 E HN 0.317 nan 8.360 nan 0.000 0.447 272 Y N -0.816 119.361 120.300 -0.205 0.000 2.206 272 Y HA -0.094 4.457 4.550 0.002 0.000 0.292 272 Y C 2.087 178.198 175.900 0.351 0.000 1.123 272 Y CA 0.867 58.912 58.100 -0.092 0.000 1.142 272 Y CB -0.240 37.863 38.460 -0.594 0.000 1.006 272 Y HN 0.122 nan 8.280 nan 0.000 0.518 273 F N -0.653 119.445 119.950 0.248 0.000 2.269 273 F HA -0.152 4.385 4.527 0.017 0.000 0.301 273 F C 2.397 178.299 175.800 0.170 0.000 1.082 273 F CA 0.813 58.967 58.000 0.258 0.000 1.360 273 F CB -1.498 37.604 39.000 0.171 0.000 1.041 273 F HN -0.105 nan 8.300 nan 0.000 0.512 274 S N -0.366 115.491 115.700 0.263 0.000 2.474 274 S HA -0.128 4.350 4.470 0.013 0.000 0.235 274 S C 1.773 176.433 174.600 0.100 0.000 0.997 274 S CA 0.742 59.026 58.200 0.139 0.000 0.949 274 S CB -0.270 62.965 63.200 0.059 0.000 0.766 274 S HN 0.420 nan 8.310 nan 0.000 0.517 275 K N 0.602 121.085 120.400 0.139 0.000 2.426 275 K HA 0.195 4.523 4.320 0.013 0.000 0.193 275 K C 0.094 176.649 176.600 -0.075 0.000 1.028 275 K CA 0.165 56.479 56.287 0.044 0.000 1.047 275 K CB 0.056 32.615 32.500 0.099 0.000 0.821 275 K HN 0.353 nan 8.250 nan 0.000 0.513 276 I N 3.406 123.958 120.570 -0.031 0.000 2.598 276 I HA -0.007 4.171 4.170 0.013 0.000 0.284 276 I C 0.484 176.508 176.117 -0.156 0.000 1.140 276 I CA 0.021 61.218 61.300 -0.172 0.000 1.420 276 I CB 0.128 38.095 38.000 -0.056 0.000 1.387 276 I HN 0.078 nan 8.210 nan 0.000 0.553 277 I N 4.432 124.785 120.570 -0.362 0.000 2.910 277 I HA 0.669 4.847 4.170 0.013 0.000 0.310 277 I C -0.479 175.367 176.117 -0.452 0.000 1.043 277 I CA -0.610 60.467 61.300 -0.371 0.000 1.053 277 I CB 2.228 39.959 38.000 -0.449 0.000 1.242 277 I HN 0.614 nan 8.210 nan 0.000 0.452 278 H N 0.541 119.402 119.070 -0.348 0.000 2.960 278 H HA 0.494 5.057 4.556 0.013 0.000 0.323 278 H C -1.695 173.577 175.328 -0.093 0.000 1.326 278 H CA -1.017 54.837 56.048 -0.324 0.000 1.124 278 H CB 1.439 30.879 29.762 -0.536 0.000 1.853 278 H HN 0.596 nan 8.280 nan 0.000 0.536 279 Q N 1.050 120.907 119.800 0.094 0.000 2.245 279 Q HA 0.267 4.615 4.340 0.013 0.000 0.256 279 Q C -0.589 175.580 176.000 0.282 0.000 0.942 279 Q CA -0.672 55.237 55.803 0.176 0.000 0.896 279 Q CB 2.365 31.276 28.738 0.288 0.000 1.272 279 Q HN 0.583 nan 8.270 nan 0.000 0.442 280 Q N 1.982 121.914 119.800 0.220 0.000 2.569 280 Q HA 0.206 4.554 4.340 0.013 0.000 0.226 280 Q C -1.160 175.001 176.000 0.269 0.000 1.136 280 Q CA -0.306 55.646 55.803 0.249 0.000 0.947 280 Q CB 0.494 29.334 28.738 0.170 0.000 1.218 280 Q HN 0.347 nan 8.270 nan 0.000 0.547 281 Y N 2.742 123.104 120.300 0.103 0.000 2.353 281 Y HA 0.371 4.929 4.550 0.014 0.000 0.340 281 Y C -0.725 175.214 175.900 0.066 0.000 0.972 281 Y CA -1.250 56.837 58.100 -0.022 0.000 1.157 281 Y CB 0.850 39.071 38.460 -0.398 0.000 1.157 281 Y HN 0.494 nan 8.280 nan 0.000 0.495 282 M N 6.883 126.461 119.600 -0.037 0.000 2.205 282 M HA 0.587 5.075 4.480 0.013 0.000 0.344 282 M C -1.787 174.347 176.300 -0.277 0.000 1.085 282 M CA -0.688 54.540 55.300 -0.120 0.000 1.001 282 M CB 0.649 33.216 32.600 -0.055 0.000 1.626 282 M HN 0.385 nan 8.290 nan 0.000 0.442 283 V N 4.252 124.011 119.914 -0.259 0.000 2.459 283 V HA 0.441 4.569 4.120 0.013 0.000 0.295 283 V C -1.164 174.787 176.094 -0.239 0.000 1.029 283 V CA -0.638 61.445 62.300 -0.362 0.000 0.874 283 V CB 1.987 33.679 31.823 -0.217 0.000 0.985 283 V HN 0.790 nan 8.190 nan 0.000 0.438 284 D N 3.226 123.469 120.400 -0.262 0.000 2.408 284 D HA 0.626 5.274 4.640 0.013 0.000 0.243 284 D C -0.106 176.100 176.300 -0.157 0.000 1.075 284 D CA -0.098 53.802 54.000 -0.167 0.000 0.832 284 D CB 1.772 42.491 40.800 -0.134 0.000 1.162 284 D HN 0.803 nan 8.370 nan 0.000 0.515 285 A N 2.262 125.012 122.820 -0.116 0.000 2.343 285 A HA 0.465 4.793 4.320 0.013 0.000 0.305 285 A C -0.291 177.173 177.584 -0.201 0.000 1.308 285 A CA -0.441 51.501 52.037 -0.158 0.000 0.949 285 A CB -0.139 18.763 19.000 -0.163 0.000 1.148 285 A HN 0.709 nan 8.150 nan 0.000 0.545 286 C N 2.650 121.847 119.300 -0.172 0.000 2.493 286 C HA 0.632 5.100 4.460 0.013 0.000 0.326 286 C C 0.189 175.112 174.990 -0.112 0.000 1.200 286 C CA -0.725 58.216 59.018 -0.128 0.000 1.739 286 C CB 0.777 28.470 27.740 -0.079 0.000 2.300 286 C HN 0.778 nan 8.230 nan 0.000 0.500 287 L N 3.161 124.337 121.223 -0.079 0.000 2.289 287 L HA 0.745 5.093 4.340 0.013 0.000 0.285 287 L C -0.038 176.862 176.870 0.050 0.000 1.049 287 L CA -0.194 54.647 54.840 0.002 0.000 0.804 287 L CB 1.129 43.184 42.059 -0.006 0.000 1.195 287 L HN 0.651 nan 8.230 nan 0.000 0.428 288 V N 0.392 120.384 119.914 0.131 0.000 2.823 288 V HA 0.567 4.695 4.120 0.013 0.000 0.312 288 V C -0.437 175.772 176.094 0.191 0.000 1.072 288 V CA -1.067 61.312 62.300 0.132 0.000 0.937 288 V CB 1.953 33.842 31.823 0.109 0.000 1.013 288 V HN 0.658 nan 8.190 nan 0.000 0.430 289 K N 1.049 121.537 120.400 0.145 0.000 2.090 289 K HA 0.432 4.760 4.320 0.013 0.000 0.250 289 K C -0.318 176.394 176.600 0.186 0.000 1.004 289 K CA -0.353 56.027 56.287 0.154 0.000 0.919 289 K CB 0.308 32.867 32.500 0.099 0.000 1.045 289 K HN 0.875 nan 8.250 nan 0.000 0.471 290 E N 0.630 120.940 120.200 0.184 0.000 2.210 290 E HA -0.283 4.075 4.350 0.013 0.000 0.201 290 E C -0.902 175.895 176.600 0.329 0.000 1.339 290 E CA 0.686 57.214 56.400 0.213 0.000 0.699 290 E CB -1.922 27.870 29.700 0.153 0.000 1.126 290 E HN 0.481 nan 8.360 nan 0.000 0.355 291 Y N 1.309 121.687 120.300 0.130 0.000 2.895 291 Y HA -0.012 4.546 4.550 0.013 0.000 0.334 291 Y C -1.395 174.526 175.900 0.035 0.000 1.261 291 Y CA -0.843 57.311 58.100 0.089 0.000 1.560 291 Y CB 0.410 38.917 38.460 0.079 0.000 1.253 291 Y HN 0.123 nan 8.280 nan 0.000 0.582 292 P HA -0.000 nan 4.420 nan 0.000 0.270 292 P C 0.164 177.145 177.300 -0.531 0.000 1.223 292 P CA 0.197 62.905 63.100 -0.652 0.000 0.785 292 P CB 0.671 31.873 31.700 -0.831 0.000 0.923 293 T N -1.815 112.462 114.554 -0.462 0.000 3.054 293 T HA 0.448 4.806 4.350 0.013 0.000 0.255 293 T C 0.559 174.847 174.700 -0.687 0.000 1.035 293 T CA -0.116 61.742 62.100 -0.403 0.000 0.941 293 T CB -0.298 68.513 68.868 -0.094 0.000 1.026 293 T HN 0.446 nan 8.240 nan 0.000 0.533 294 I N -0.057 119.971 120.570 -0.904 0.000 2.836 294 I HA 0.382 4.560 4.170 0.013 0.000 0.298 294 I C -1.347 174.582 176.117 -0.313 0.000 1.600 294 I CA -0.673 60.356 61.300 -0.451 0.000 0.972 294 I CB 1.953 39.834 38.000 -0.198 0.000 1.385 294 I HN -0.028 nan 8.210 nan 0.000 0.520 295 S N 2.220 117.847 115.700 -0.122 0.000 2.585 295 S HA 0.635 5.113 4.470 0.013 0.000 0.273 295 S C -0.081 174.254 174.600 -0.442 0.000 1.339 295 S CA -0.021 58.061 58.200 -0.196 0.000 1.028 295 S CB 1.209 64.378 63.200 -0.051 0.000 0.906 295 S HN 0.762 nan 8.310 nan 0.000 0.528 296 G N 0.859 109.056 108.800 -1.005 0.000 2.590 296 G HA2 0.612 4.580 3.960 0.013 0.000 0.310 296 G HA3 0.612 4.580 3.960 0.013 0.000 0.310 296 G C -1.708 172.710 174.900 -0.803 0.000 1.347 296 G CA -0.482 44.067 45.100 -0.919 0.000 0.963 296 G HN 0.593 nan 8.290 nan 0.000 0.494 297 Y N 0.692 120.616 120.300 -0.626 0.000 2.409 297 Y HA 0.498 5.056 4.550 0.013 0.000 0.339 297 Y C 0.127 175.899 175.900 -0.213 0.000 1.033 297 Y CA -0.810 57.044 58.100 -0.410 0.000 1.094 297 Y CB 2.971 41.092 38.460 -0.565 0.000 1.210 297 Y HN 0.307 nan 8.280 nan 0.000 0.456 298 V N 4.520 124.495 119.914 0.102 0.000 2.383 298 V HA 0.174 4.302 4.120 0.013 0.000 0.264 298 V C -2.290 173.947 176.094 0.239 0.000 1.001 298 V CA -1.500 60.891 62.300 0.151 0.000 0.828 298 V CB 0.900 32.777 31.823 0.090 0.000 1.069 298 V HN 0.655 nan 8.190 nan 0.000 0.451 299 P HA -0.151 nan 4.420 nan 0.000 0.217 299 P C 1.174 178.607 177.300 0.223 0.000 1.151 299 P CA 1.392 64.656 63.100 0.274 0.000 0.849 299 P CB 0.332 32.217 31.700 0.309 0.000 0.787 300 D N -1.172 119.362 120.400 0.223 0.000 2.158 300 D HA -0.144 4.504 4.640 0.013 0.000 0.197 300 D C 1.321 177.713 176.300 0.153 0.000 0.995 300 D CA 1.111 55.217 54.000 0.177 0.000 0.846 300 D CB -0.791 40.117 40.800 0.180 0.000 0.941 300 D HN 0.162 nan 8.370 nan 0.000 0.456 301 N N -0.440 118.368 118.700 0.180 0.000 2.398 301 N HA 0.076 4.824 4.740 0.013 0.000 0.188 301 N C 1.321 176.958 175.510 0.211 0.000 1.122 301 N CA 0.091 53.255 53.050 0.190 0.000 0.866 301 N CB 0.049 38.687 38.487 0.252 0.000 0.970 301 N HN 0.315 nan 8.380 nan 0.000 0.462 302 M N -0.282 119.436 119.600 0.196 0.000 2.556 302 M HA 0.093 4.581 4.480 0.013 0.000 0.245 302 M C 0.210 176.667 176.300 0.262 0.000 1.128 302 M CA 0.265 55.680 55.300 0.192 0.000 1.069 302 M CB 0.344 33.019 32.600 0.124 0.000 1.469 302 M HN -0.126 nan 8.290 nan 0.000 0.494 303 R N 1.075 121.696 120.500 0.202 0.000 2.590 303 R HA 0.056 4.404 4.340 0.013 0.000 0.274 303 R C -1.716 174.618 176.300 0.057 0.000 1.061 303 R CA -1.362 54.833 56.100 0.158 0.000 1.081 303 R CB -0.197 30.164 30.300 0.102 0.000 0.984 303 R HN -0.117 nan 8.270 nan 0.000 0.448 304 P HA -0.173 nan 4.420 nan 0.000 0.217 304 P C 0.258 177.179 177.300 -0.631 0.000 1.148 304 P CA 1.251 64.007 63.100 -0.574 0.000 0.828 304 P CB 0.270 31.607 31.700 -0.605 0.000 0.783 305 E N -1.027 119.005 120.200 -0.280 0.000 2.333 305 E HA -0.108 4.250 4.350 0.013 0.000 0.198 305 E C 1.311 177.852 176.600 -0.098 0.000 1.007 305 E CA 0.752 57.050 56.400 -0.171 0.000 0.845 305 E CB -0.336 29.369 29.700 0.007 0.000 0.766 305 E HN 0.139 nan 8.360 nan 0.000 0.507 306 R N 0.351 120.827 120.500 -0.039 0.000 2.586 306 R HA 0.189 4.537 4.340 0.013 0.000 0.336 306 R C -0.112 176.291 176.300 0.171 0.000 1.060 306 R CA -0.536 55.648 56.100 0.140 0.000 1.079 306 R CB -0.354 30.023 30.300 0.129 0.000 1.317 306 R HN 0.144 nan 8.270 nan 0.000 0.568 307 L N 0.765 121.963 121.223 -0.043 0.000 2.559 307 L HA 0.073 4.421 4.340 0.013 0.000 0.282 307 L C 1.239 178.111 176.870 0.003 0.000 1.232 307 L CA 1.918 56.741 54.840 -0.029 0.000 0.885 307 L CB 0.364 42.306 42.059 -0.195 0.000 1.131 307 L HN 0.646 nan 8.230 nan 0.000 0.498 308 G N 1.988 110.817 108.800 0.047 0.000 2.217 308 G HA2 -0.238 3.730 3.960 0.013 0.000 0.246 308 G HA3 -0.238 3.730 3.960 0.013 0.000 0.246 308 G C 0.504 175.368 174.900 -0.059 0.000 0.990 308 G CA 0.175 45.264 45.100 -0.018 0.000 0.627 308 G HN 0.812 nan 8.290 nan 0.000 0.522 309 H N 0.126 119.249 119.070 0.089 0.000 2.607 309 H HA 0.422 4.986 4.556 0.013 0.000 0.367 309 H C 0.665 176.096 175.328 0.170 0.000 1.181 309 H CA 0.182 56.299 56.048 0.115 0.000 1.402 309 H CB 1.345 31.184 29.762 0.128 0.000 1.474 309 H HN 0.079 nan 8.280 nan 0.000 0.596 310 V N 4.123 124.252 119.914 0.359 0.000 2.529 310 V HA -0.084 4.044 4.120 0.013 0.000 0.292 310 V C 1.388 177.715 176.094 0.389 0.000 1.028 310 V CA 0.617 63.134 62.300 0.362 0.000 1.074 310 V CB 0.326 32.410 31.823 0.434 0.000 0.958 310 V HN 0.738 nan 8.190 nan 0.000 0.481 311 M N 4.489 124.272 119.600 0.304 0.000 2.514 311 M HA 0.274 4.762 4.480 0.013 0.000 0.258 311 M C 0.084 176.449 176.300 0.109 0.000 1.159 311 M CA 0.719 56.155 55.300 0.228 0.000 1.116 311 M CB 1.028 33.755 32.600 0.213 0.000 1.333 311 M HN 0.485 nan 8.290 nan 0.000 0.487 312 V N 0.107 120.087 119.914 0.109 0.000 3.167 312 V HA 0.462 4.590 4.120 0.013 0.000 0.293 312 V C -2.190 173.989 176.094 0.141 0.000 1.379 312 V CA -0.851 61.351 62.300 -0.164 0.000 1.019 312 V CB 2.382 33.937 31.823 -0.447 0.000 1.115 312 V HN 0.355 nan 8.190 nan 0.000 0.442 313 Y N 4.070 124.389 120.300 0.031 0.000 2.553 313 Y HA 0.812 5.370 4.550 0.013 0.000 0.347 313 Y C -1.628 174.371 175.900 0.166 0.000 1.019 313 Y CA -1.587 56.621 58.100 0.180 0.000 1.032 313 Y CB 1.533 40.069 38.460 0.127 0.000 1.284 313 Y HN 0.705 nan 8.280 nan 0.000 0.466 314 Y N 3.856 124.321 120.300 0.274 0.000 2.356 314 Y HA 0.311 4.869 4.550 0.014 0.000 0.334 314 Y C -0.760 175.223 175.900 0.137 0.000 0.958 314 Y CA -1.764 56.415 58.100 0.132 0.000 1.196 314 Y CB 0.346 38.911 38.460 0.176 0.000 1.137 314 Y HN 0.933 nan 8.280 nan 0.000 0.485 315 H N 7.529 126.641 119.070 0.069 0.000 2.969 315 H HA 0.217 4.781 4.556 0.013 0.000 0.269 315 H C 0.694 175.846 175.328 -0.294 0.000 1.223 315 H CA 0.166 56.121 56.048 -0.154 0.000 1.400 315 H CB 0.609 30.308 29.762 -0.106 0.000 1.500 315 H HN 0.944 nan 8.280 nan 0.000 0.486 316 R N 3.739 123.763 120.500 -0.793 0.000 2.074 316 R HA 0.009 4.357 4.340 0.013 0.000 0.218 316 R C -0.192 175.637 176.300 -0.785 0.000 1.137 316 R CA 0.435 55.911 56.100 -1.040 0.000 0.998 316 R CB 0.428 29.872 30.300 -1.426 0.000 0.895 316 R HN 0.482 nan 8.270 nan 0.000 0.442 317 W N 0.538 121.684 121.300 -0.257 0.000 2.347 317 W HA 0.471 5.139 4.660 0.014 0.000 0.321 317 W C 0.575 177.023 176.519 -0.118 0.000 0.971 317 W CA -0.825 56.449 57.345 -0.119 0.000 1.508 317 W CB 1.519 30.969 29.460 -0.016 0.000 1.299 317 W HN 0.217 nan 8.180 nan 0.000 0.399 318 A N 1.576 124.405 122.820 0.015 0.000 1.972 318 A HA -0.257 4.071 4.320 0.013 0.000 0.219 318 A C 1.961 179.683 177.584 0.231 0.000 1.169 318 A CA 2.179 54.261 52.037 0.076 0.000 0.635 318 A CB -0.307 18.787 19.000 0.156 0.000 0.810 318 A HN 0.674 nan 8.150 nan 0.000 0.446 319 D N -1.009 119.488 120.400 0.161 0.000 2.323 319 D HA -0.066 4.582 4.640 0.013 0.000 0.209 319 D C -0.259 176.032 176.300 -0.015 0.000 0.973 319 D CA 0.664 54.712 54.000 0.081 0.000 0.874 319 D CB -0.144 40.692 40.800 0.060 0.000 0.930 319 D HN 0.302 nan 8.370 nan 0.000 0.521 320 D N 0.934 121.303 120.400 -0.052 0.000 2.462 320 D HA 0.170 4.818 4.640 0.013 0.000 0.245 320 D C -1.945 173.998 176.300 -0.595 0.000 1.122 320 D CA -2.302 51.565 54.000 -0.222 0.000 0.864 320 D CB 2.213 42.938 40.800 -0.125 0.000 1.098 320 D HN -0.151 nan 8.370 nan 0.000 0.541 321 P HA -0.003 nan 4.420 nan 0.000 0.245 321 P C 0.195 176.985 177.300 -0.850 0.000 1.212 321 P CA 0.521 62.696 63.100 -1.541 0.000 0.774 321 P CB -0.003 31.235 31.700 -0.771 0.000 0.999 322 H N -1.876 116.985 119.070 -0.349 0.000 2.520 322 H HA 0.221 4.785 4.556 0.013 0.000 0.284 322 H C 1.010 176.381 175.328 0.072 0.000 1.037 322 H CA -0.583 55.414 56.048 -0.084 0.000 1.168 322 H CB 0.451 30.190 29.762 -0.039 0.000 1.497 322 H HN 0.079 nan 8.280 nan 0.000 0.547 323 Q N 0.616 120.491 119.800 0.126 0.000 2.237 323 Q HA 0.167 4.515 4.340 0.013 0.000 0.219 323 Q C 0.285 176.429 176.000 0.241 0.000 0.999 323 Q CA -0.573 55.396 55.803 0.276 0.000 0.959 323 Q CB 1.590 30.526 28.738 0.330 0.000 1.173 323 Q HN 0.277 nan 8.270 nan 0.000 0.527 324 I N 2.110 122.749 120.570 0.115 0.000 2.496 324 I HA 0.107 4.285 4.170 0.013 0.000 0.285 324 I C 0.288 176.398 176.117 -0.011 0.000 1.080 324 I CA -0.017 61.212 61.300 -0.119 0.000 1.404 324 I CB 0.141 37.847 38.000 -0.489 0.000 1.403 324 I HN 0.328 nan 8.210 nan 0.000 0.539 325 I N 6.150 126.706 120.570 -0.023 0.000 2.355 325 I HA 0.181 4.359 4.170 0.013 0.000 0.288 325 I C 0.470 176.574 176.117 -0.022 0.000 0.999 325 I CA -0.425 60.865 61.300 -0.016 0.000 1.163 325 I CB 1.572 39.560 38.000 -0.020 0.000 1.316 325 I HN 0.528 nan 8.210 nan 0.000 0.454 326 T N 2.189 116.768 114.554 0.041 0.000 2.882 326 T HA 0.586 4.944 4.350 0.013 0.000 0.287 326 T C 0.350 175.020 174.700 -0.051 0.000 0.992 326 T CA -0.632 61.447 62.100 -0.036 0.000 1.076 326 T CB 1.485 70.358 68.868 0.008 0.000 0.961 326 T HN 0.679 nan 8.240 nan 0.000 0.490 327 T N -0.080 114.306 114.554 -0.280 0.000 2.940 327 T HA 0.665 5.023 4.350 0.013 0.000 0.288 327 T C -1.344 172.998 174.700 -0.596 0.000 1.033 327 T CA -0.884 61.119 62.100 -0.162 0.000 1.033 327 T CB 0.893 69.755 68.868 -0.010 0.000 1.079 327 T HN 0.652 nan 8.240 nan 0.000 0.496 328 Y N 1.258 121.571 120.300 0.022 0.000 2.421 328 Y HA 0.657 5.215 4.550 0.013 0.000 0.339 328 Y C -0.568 175.371 175.900 0.066 0.000 0.996 328 Y CA -1.313 56.739 58.100 -0.080 0.000 1.046 328 Y CB 1.908 40.323 38.460 -0.075 0.000 1.226 328 Y HN 0.900 nan 8.280 nan 0.000 0.445 329 L N 0.895 122.214 121.223 0.161 0.000 2.540 329 L HA 0.781 5.129 4.340 0.013 0.000 0.256 329 L C -2.035 175.005 176.870 0.284 0.000 1.001 329 L CA -1.109 53.865 54.840 0.224 0.000 0.843 329 L CB 1.781 43.920 42.059 0.133 0.000 1.436 329 L HN 0.527 nan 8.230 nan 0.000 0.410 330 L N 1.220 122.601 121.223 0.262 0.000 2.325 330 L HA 0.614 4.962 4.340 0.013 0.000 0.278 330 L C 0.775 177.747 176.870 0.171 0.000 1.023 330 L CA -0.468 54.519 54.840 0.245 0.000 0.811 330 L CB 1.985 44.185 42.059 0.235 0.000 1.249 330 L HN 0.743 nan 8.230 nan 0.000 0.431 331 R N 1.307 121.897 120.500 0.150 0.000 2.362 331 R HA 0.145 4.493 4.340 0.013 0.000 0.227 331 R C -0.226 176.139 176.300 0.108 0.000 0.905 331 R CA -0.053 56.110 56.100 0.104 0.000 1.067 331 R CB 0.105 30.456 30.300 0.085 0.000 1.078 331 R HN 0.649 nan 8.270 nan 0.000 0.516 332 N N 0.156 118.941 118.700 0.141 0.000 2.357 332 N HA 0.153 4.901 4.740 0.013 0.000 0.284 332 N C -1.550 174.096 175.510 0.226 0.000 1.236 332 N CA -0.530 52.607 53.050 0.145 0.000 0.774 332 N CB 2.169 40.705 38.487 0.082 0.000 1.534 332 N HN -0.073 nan 8.380 nan 0.000 0.478 333 H N 0.335 119.474 119.070 0.115 0.000 3.123 333 H HA 0.270 4.835 4.556 0.014 0.000 0.346 333 H C -2.446 172.975 175.328 0.156 0.000 1.138 333 H CA -0.820 55.314 56.048 0.144 0.000 1.273 333 H CB 2.519 32.330 29.762 0.081 0.000 1.926 333 H HN 0.292 nan 8.280 nan 0.000 0.524 334 P HA -0.090 nan 4.420 nan 0.000 0.217 334 P C 0.208 177.631 177.300 0.205 0.000 1.148 334 P CA 1.294 64.450 63.100 0.093 0.000 0.828 334 P CB 0.393 32.096 31.700 0.005 0.000 0.783 335 D N -3.020 117.647 120.400 0.444 0.000 2.388 335 D HA 0.136 4.784 4.640 0.013 0.000 0.221 335 D C -0.083 176.158 176.300 -0.098 0.000 1.133 335 D CA 0.175 54.274 54.000 0.166 0.000 0.831 335 D CB -0.036 40.832 40.800 0.113 0.000 0.962 335 D HN 0.237 nan 8.370 nan 0.000 0.502 336 Y N 0.199 120.575 120.300 0.128 0.000 2.553 336 Y HA 0.521 5.079 4.550 0.013 0.000 0.347 336 Y C 0.107 176.039 175.900 0.053 0.000 1.019 336 Y CA -1.593 56.532 58.100 0.042 0.000 1.032 336 Y CB 1.447 39.898 38.460 -0.015 0.000 1.284 336 Y HN -0.187 nan 8.280 nan 0.000 0.466 337 A N 2.053 124.992 122.820 0.198 0.000 2.520 337 A HA 0.196 4.524 4.320 0.013 0.000 0.245 337 A C -0.465 177.203 177.584 0.139 0.000 1.072 337 A CA -0.325 51.790 52.037 0.130 0.000 0.761 337 A CB -0.205 18.850 19.000 0.092 0.000 1.004 337 A HN 0.658 nan 8.150 nan 0.000 0.499 338 D N 1.633 122.095 120.400 0.104 0.000 2.358 338 D HA 0.298 4.946 4.640 0.013 0.000 0.244 338 D C 0.113 176.451 176.300 0.063 0.000 1.163 338 D CA 0.160 54.214 54.000 0.090 0.000 0.945 338 D CB 0.597 41.442 40.800 0.076 0.000 1.152 338 D HN 0.322 nan 8.370 nan 0.000 0.451 339 K N 0.407 120.838 120.400 0.051 0.000 2.130 339 K HA 0.311 4.639 4.320 0.013 0.000 0.268 339 K C 0.194 176.807 176.600 0.023 0.000 0.983 339 K CA -0.532 55.771 56.287 0.027 0.000 0.893 339 K CB 1.191 33.696 32.500 0.010 0.000 1.066 339 K HN 0.523 nan 8.250 nan 0.000 0.450 340 T N -0.995 113.565 114.554 0.010 0.000 2.899 340 T HA 0.073 4.431 4.350 0.013 0.000 0.295 340 T C 1.340 176.038 174.700 -0.004 0.000 1.033 340 T CA -0.287 61.816 62.100 0.006 0.000 1.084 340 T CB 0.950 69.819 68.868 0.001 0.000 0.979 340 T HN 0.474 nan 8.240 nan 0.000 0.532 341 Q N 0.130 119.927 119.800 -0.005 0.000 2.112 341 Q HA -0.197 4.151 4.340 0.013 0.000 0.206 341 Q C 2.303 178.287 176.000 -0.026 0.000 0.987 341 Q CA 2.182 57.974 55.803 -0.018 0.000 0.858 341 Q CB -0.113 28.612 28.738 -0.022 0.000 0.905 341 Q HN 0.936 nan 8.270 nan 0.000 0.420 342 E N 0.328 120.515 120.200 -0.022 0.000 2.047 342 E HA -0.229 4.129 4.350 0.013 0.000 0.191 342 E C 1.844 178.425 176.600 -0.031 0.000 0.987 342 E CA 1.322 57.706 56.400 -0.026 0.000 0.799 342 E CB 0.041 29.729 29.700 -0.019 0.000 0.752 342 E HN 0.508 nan 8.360 nan 0.000 0.449 343 E N -0.206 119.976 120.200 -0.030 0.000 2.152 343 E HA -0.147 4.211 4.350 0.013 0.000 0.192 343 E C 2.199 178.762 176.600 -0.062 0.000 0.983 343 E CA 1.134 57.509 56.400 -0.042 0.000 0.818 343 E CB -0.347 29.331 29.700 -0.037 0.000 0.758 343 E HN 0.248 nan 8.360 nan 0.000 0.467 344 C N 1.117 120.385 119.300 -0.055 0.000 2.446 344 C HA 0.014 4.482 4.460 0.013 0.000 0.277 344 C C 2.778 177.734 174.990 -0.057 0.000 1.275 344 C CA 0.877 59.858 59.018 -0.062 0.000 1.727 344 C CB -1.098 26.620 27.740 -0.036 0.000 2.010 344 C HN 0.496 nan 8.230 nan 0.000 0.486 345 R N 0.708 121.178 120.500 -0.050 0.000 2.105 345 R HA -0.223 4.125 4.340 0.013 0.000 0.239 345 R C 2.208 178.478 176.300 -0.050 0.000 1.135 345 R CA 1.925 57.995 56.100 -0.050 0.000 0.967 345 R CB -0.318 29.954 30.300 -0.048 0.000 0.861 345 R HN 0.465 nan 8.270 nan 0.000 0.442 346 Q N 0.200 119.969 119.800 -0.050 0.000 2.167 346 Q HA -0.053 4.295 4.340 0.013 0.000 0.202 346 Q C 1.929 177.896 176.000 -0.055 0.000 0.970 346 Q CA 1.680 57.454 55.803 -0.048 0.000 0.855 346 Q CB -0.020 28.693 28.738 -0.042 0.000 0.911 346 Q HN 0.377 nan 8.270 nan 0.000 0.438 347 M N -1.233 118.322 119.600 -0.074 0.000 2.175 347 M HA -0.148 4.340 4.480 0.013 0.000 0.264 347 M C 1.917 178.194 176.300 -0.037 0.000 1.063 347 M CA 0.942 56.194 55.300 -0.080 0.000 1.119 347 M CB -0.103 32.372 32.600 -0.208 0.000 1.377 347 M HN 0.079 nan 8.290 nan 0.000 0.415 348 V N 1.111 121.003 119.914 -0.036 0.000 2.252 348 V HA -0.299 3.829 4.120 0.013 0.000 0.249 348 V C 2.314 178.376 176.094 -0.053 0.000 1.056 348 V CA 1.834 64.118 62.300 -0.026 0.000 1.022 348 V CB -0.704 31.097 31.823 -0.037 0.000 0.641 348 V HN 0.464 nan 8.190 nan 0.000 0.445 349 L N -0.256 120.933 121.223 -0.057 0.000 1.989 349 L HA -0.200 4.148 4.340 0.013 0.000 0.211 349 L C 2.432 179.251 176.870 -0.086 0.000 1.071 349 L CA 1.856 56.658 54.840 -0.063 0.000 0.749 349 L CB -0.887 41.142 42.059 -0.050 0.000 0.890 349 L HN 0.356 nan 8.230 nan 0.000 0.431 350 D N -0.173 120.178 120.400 -0.081 0.000 2.117 350 D HA -0.158 4.490 4.640 0.013 0.000 0.198 350 D C 1.826 178.011 176.300 -0.191 0.000 0.982 350 D CA 1.117 55.061 54.000 -0.095 0.000 0.828 350 D CB -0.255 40.518 40.800 -0.045 0.000 0.967 350 D HN 0.284 nan 8.370 nan 0.000 0.464 351 D N 0.128 120.389 120.400 -0.232 0.000 2.097 351 D HA -0.093 4.555 4.640 0.013 0.000 0.195 351 D C 2.139 177.877 176.300 -0.935 0.000 0.989 351 D CA 0.657 54.306 54.000 -0.586 0.000 0.827 351 D CB -0.139 40.470 40.800 -0.318 0.000 0.966 351 D HN 0.090 nan 8.370 nan 0.000 0.456 352 M N 0.489 119.840 119.600 -0.416 0.000 2.159 352 M HA -0.107 4.381 4.480 0.013 0.000 0.263 352 M C 2.091 178.274 176.300 -0.196 0.000 1.063 352 M CA 1.011 56.177 55.300 -0.224 0.000 1.110 352 M CB -0.899 31.646 32.600 -0.093 0.000 1.374 352 M HN 0.138 nan 8.290 nan 0.000 0.411 353 E N -0.065 120.019 120.200 -0.193 0.000 2.051 353 E HA -0.166 4.192 4.350 0.013 0.000 0.192 353 E C 1.695 178.202 176.600 -0.154 0.000 0.991 353 E CA 1.906 58.224 56.400 -0.136 0.000 0.799 353 E CB 0.137 29.775 29.700 -0.103 0.000 0.748 353 E HN 0.401 nan 8.360 nan 0.000 0.449 354 T N 0.434 114.843 114.554 -0.241 0.000 2.759 354 T HA -0.149 4.209 4.350 0.013 0.000 0.269 354 T C 1.139 175.827 174.700 -0.021 0.000 1.042 354 T CA 1.214 63.208 62.100 -0.175 0.000 1.140 354 T CB -0.276 68.435 68.868 -0.261 0.000 0.864 354 T HN 0.182 nan 8.240 nan 0.000 0.455 355 F N 0.701 120.629 119.950 -0.036 0.000 2.780 355 F HA 0.347 4.882 4.527 0.013 0.000 0.299 355 F C 2.061 177.652 175.800 -0.348 0.000 1.146 355 F CA -0.300 57.667 58.000 -0.054 0.000 1.428 355 F CB -1.034 38.021 39.000 0.091 0.000 1.115 355 F HN 0.313 nan 8.300 nan 0.000 0.583 356 G N 0.121 108.797 108.800 -0.207 0.000 2.132 356 G HA2 -0.247 3.721 3.960 0.013 0.000 0.228 356 G HA3 -0.247 3.721 3.960 0.013 0.000 0.228 356 G C -0.071 174.492 174.900 -0.562 0.000 1.000 356 G CA -0.056 44.831 45.100 -0.356 0.000 0.693 356 G HN 0.506 nan 8.290 nan 0.000 0.515 357 H N -0.098 118.981 119.070 0.014 0.000 2.379 357 H HA 0.282 4.846 4.556 0.013 0.000 0.229 357 H C -2.692 172.609 175.328 -0.046 0.000 1.423 357 H CA -1.560 54.470 56.048 -0.030 0.000 1.375 357 H CB 1.029 30.716 29.762 -0.125 0.000 1.592 357 H HN 0.273 nan 8.280 nan 0.000 0.507 358 P HA -0.039 nan 4.420 nan 0.000 0.268 358 P C 0.666 177.975 177.300 0.016 0.000 1.204 358 P CA -0.137 62.963 63.100 -0.000 0.000 0.768 358 P CB 1.357 33.053 31.700 -0.007 0.000 0.842 359 V N 4.353 124.261 119.914 -0.010 0.000 2.521 359 V HA -0.025 4.103 4.120 0.013 0.000 0.286 359 V C 1.687 177.779 176.094 -0.004 0.000 1.034 359 V CA 0.513 62.807 62.300 -0.010 0.000 1.045 359 V CB 0.026 31.830 31.823 -0.033 0.000 0.974 359 V HN 0.603 nan 8.190 nan 0.000 0.480 360 E N 3.532 123.736 120.200 0.008 0.000 2.276 360 E HA 0.133 4.491 4.350 0.013 0.000 0.193 360 E C 0.387 176.980 176.600 -0.012 0.000 0.983 360 E CA 0.108 56.510 56.400 0.004 0.000 0.861 360 E CB 0.564 30.274 29.700 0.017 0.000 0.817 360 E HN 0.472 nan 8.360 nan 0.000 0.485 361 K N 0.713 121.099 120.400 -0.023 0.000 2.569 361 K HA 0.351 4.679 4.320 0.013 0.000 0.259 361 K C -2.057 174.504 176.600 -0.064 0.000 0.932 361 K CA -0.219 56.045 56.287 -0.039 0.000 0.833 361 K CB 1.574 34.053 32.500 -0.036 0.000 1.340 361 K HN -0.069 nan 8.250 nan 0.000 0.429 362 I N 6.851 127.381 120.570 -0.067 0.000 2.312 362 I HA 0.302 4.480 4.170 0.013 0.000 0.290 362 I C 1.217 177.280 176.117 -0.090 0.000 1.008 362 I CA -0.463 60.786 61.300 -0.085 0.000 1.226 362 I CB 1.110 39.066 38.000 -0.073 0.000 1.371 362 I HN 0.715 nan 8.210 nan 0.000 0.468 363 I N 1.986 122.478 120.570 -0.129 0.000 3.228 363 I HA 0.353 4.531 4.170 0.013 0.000 0.279 363 I C 0.535 176.611 176.117 -0.069 0.000 1.221 363 I CA 0.576 61.807 61.300 -0.115 0.000 1.458 363 I CB 0.350 38.230 38.000 -0.199 0.000 1.105 363 I HN 0.560 nan 8.210 nan 0.000 0.445 364 E N 0.982 121.142 120.200 -0.067 0.000 2.372 364 E HA 0.410 4.768 4.350 0.013 0.000 0.279 364 E C -1.429 175.140 176.600 -0.052 0.000 0.946 364 E CA -0.658 55.730 56.400 -0.020 0.000 0.769 364 E CB 2.104 31.855 29.700 0.085 0.000 1.230 364 E HN 0.315 nan 8.360 nan 0.000 0.442 365 E N 2.668 122.823 120.200 -0.076 0.000 2.321 365 E HA 0.296 4.654 4.350 0.013 0.000 0.278 365 E C -1.892 174.600 176.600 -0.180 0.000 0.902 365 E CA -0.522 55.809 56.400 -0.116 0.000 0.758 365 E CB 1.976 31.613 29.700 -0.104 0.000 1.213 365 E HN 0.301 nan 8.360 nan 0.000 0.426 366 Q N 1.924 121.573 119.800 -0.251 0.000 2.263 366 Q HA 0.334 4.682 4.340 0.013 0.000 0.262 366 Q C -1.814 173.934 176.000 -0.421 0.000 0.984 366 Q CA -0.409 55.117 55.803 -0.462 0.000 0.813 366 Q CB 2.174 30.443 28.738 -0.782 0.000 1.299 366 Q HN 0.410 nan 8.270 nan 0.000 0.428 367 T N 4.088 118.457 114.554 -0.309 0.000 2.728 367 T HA 0.385 4.743 4.350 0.013 0.000 0.296 367 T C -0.881 173.742 174.700 -0.129 0.000 0.940 367 T CA -0.106 61.913 62.100 -0.134 0.000 1.013 367 T CB 0.082 68.937 68.868 -0.022 0.000 0.912 367 T HN 0.408 nan 8.240 nan 0.000 0.484 368 W N 2.009 123.353 121.300 0.072 0.000 2.381 368 W HA 0.396 5.064 4.660 0.013 0.000 0.329 368 W C 0.197 176.863 176.519 0.246 0.000 1.157 368 W CA -1.130 56.305 57.345 0.149 0.000 1.240 368 W CB 0.493 30.053 29.460 0.168 0.000 1.199 368 W HN 0.599 nan 8.180 nan 0.000 0.579 369 Y N 4.173 124.704 120.300 0.385 0.000 2.637 369 Y HA 0.124 4.682 4.550 0.012 0.000 0.350 369 Y C -1.111 174.997 175.900 0.348 0.000 1.069 369 Y CA -0.392 57.845 58.100 0.228 0.000 1.397 369 Y CB -0.406 38.070 38.460 0.028 0.000 1.163 369 Y HN 0.342 nan 8.280 nan 0.000 0.527 370 Y N 7.068 127.295 120.300 -0.122 0.000 2.425 370 Y HA 0.366 4.925 4.550 0.014 0.000 0.344 370 Y C -0.784 175.051 175.900 -0.109 0.000 0.969 370 Y CA -2.033 56.039 58.100 -0.047 0.000 1.052 370 Y CB 0.638 39.155 38.460 0.095 0.000 1.215 370 Y HN 0.562 nan 8.280 nan 0.000 0.451 371 F N 6.608 126.119 119.950 -0.733 0.000 2.667 371 F HA -0.144 4.391 4.527 0.014 0.000 0.250 371 F C -2.571 173.064 175.800 -0.274 0.000 1.029 371 F CA -0.784 56.863 58.000 -0.588 0.000 0.944 371 F CB -1.007 37.678 39.000 -0.526 0.000 0.994 371 F HN 0.293 nan 8.300 nan 0.000 0.842 372 P HA 0.155 nan 4.420 nan 0.000 0.268 372 P C -0.240 176.706 177.300 -0.590 0.000 1.204 372 P CA 0.857 63.697 63.100 -0.433 0.000 0.768 372 P CB 0.892 32.477 31.700 -0.192 0.000 0.842 373 H N 0.654 119.245 119.070 -0.798 0.000 2.905 373 H HA 0.568 5.132 4.556 0.013 0.000 0.280 373 H C -1.251 173.761 175.328 -0.527 0.000 1.445 373 H CA -1.015 54.545 56.048 -0.814 0.000 1.165 373 H CB 0.811 29.639 29.762 -1.556 0.000 1.857 373 H HN 0.272 nan 8.280 nan 0.000 0.567 374 V N -0.700 119.038 119.914 -0.293 0.000 2.960 374 V HA 0.594 4.722 4.120 0.013 0.000 0.315 374 V C 0.667 176.810 176.094 0.082 0.000 1.087 374 V CA -0.343 61.778 62.300 -0.298 0.000 0.982 374 V CB 1.254 32.739 31.823 -0.563 0.000 1.039 374 V HN 1.112 nan 8.190 nan 0.000 0.437 375 S N 1.504 117.214 115.700 0.016 0.000 2.572 375 S HA 0.051 4.529 4.470 0.013 0.000 0.267 375 S C 1.504 176.241 174.600 0.228 0.000 1.361 375 S CA 0.662 58.942 58.200 0.132 0.000 1.009 375 S CB 0.817 64.056 63.200 0.065 0.000 0.888 375 S HN 1.594 nan 8.310 nan 0.000 0.553 376 S N 0.483 116.312 115.700 0.215 0.000 2.370 376 S HA -0.245 4.233 4.470 0.013 0.000 0.226 376 S C 1.827 176.548 174.600 0.203 0.000 1.033 376 S CA 1.861 60.180 58.200 0.199 0.000 1.011 376 S CB -0.902 62.382 63.200 0.140 0.000 0.852 376 S HN 0.904 nan 8.310 nan 0.000 0.457 377 E N 0.145 120.438 120.200 0.155 0.000 2.051 377 E HA -0.196 4.162 4.350 0.013 0.000 0.192 377 E C 1.446 178.141 176.600 0.159 0.000 0.991 377 E CA 1.747 58.227 56.400 0.134 0.000 0.799 377 E CB -0.255 29.500 29.700 0.093 0.000 0.748 377 E HN 0.496 nan 8.360 nan 0.000 0.449 378 D N -0.505 119.989 120.400 0.157 0.000 2.149 378 D HA -0.145 4.503 4.640 0.013 0.000 0.201 378 D C 1.635 178.091 176.300 0.260 0.000 0.972 378 D CA 0.814 54.918 54.000 0.173 0.000 0.835 378 D CB -0.418 40.437 40.800 0.092 0.000 0.966 378 D HN 0.321 nan 8.370 nan 0.000 0.476 379 Y N 1.664 122.065 120.300 0.168 0.000 2.145 379 Y HA -0.223 4.335 4.550 0.013 0.000 0.286 379 Y C 2.242 178.266 175.900 0.207 0.000 1.145 379 Y CA 1.592 59.826 58.100 0.224 0.000 1.148 379 Y CB 0.214 38.786 38.460 0.188 0.000 0.981 379 Y HN -0.146 nan 8.280 nan 0.000 0.507 380 K N -0.357 120.284 120.400 0.402 0.000 2.097 380 K HA -0.127 4.201 4.320 0.013 0.000 0.206 380 K C 2.075 178.801 176.600 0.211 0.000 1.049 380 K CA 1.013 57.468 56.287 0.281 0.000 0.933 380 K CB -0.295 32.322 32.500 0.196 0.000 0.717 380 K HN 0.333 nan 8.250 nan 0.000 0.442 381 A N 0.437 123.373 122.820 0.192 0.000 2.248 381 A HA 0.078 4.406 4.320 0.013 0.000 0.210 381 A C 1.212 178.898 177.584 0.171 0.000 1.174 381 A CA 1.072 53.204 52.037 0.158 0.000 0.750 381 A CB -0.482 18.602 19.000 0.139 0.000 0.780 381 A HN 0.448 nan 8.150 nan 0.000 0.478 382 G N -3.031 105.884 108.800 0.191 0.000 2.167 382 G HA2 -0.285 3.683 3.960 0.013 0.000 0.194 382 G HA3 -0.285 3.683 3.960 0.013 0.000 0.194 382 G C 0.359 175.344 174.900 0.142 0.000 1.027 382 G CA 0.369 45.560 45.100 0.151 0.000 0.717 382 G HN 0.613 nan 8.290 nan 0.000 0.501 383 W N -0.079 121.210 121.300 -0.019 0.000 2.304 383 W HA -0.192 4.477 4.660 0.014 0.000 0.315 383 W C 2.138 178.501 176.519 -0.259 0.000 1.233 383 W CA 2.573 59.862 57.345 -0.093 0.000 1.261 383 W CB -0.188 29.115 29.460 -0.262 0.000 1.150 383 W HN 0.420 nan 8.180 nan 0.000 0.494 384 Y N 0.094 120.478 120.300 0.141 0.000 2.395 384 Y HA -0.097 4.460 4.550 0.013 0.000 0.293 384 Y C 2.337 178.239 175.900 0.005 0.000 1.123 384 Y CA 1.792 59.948 58.100 0.092 0.000 1.227 384 Y CB -0.769 37.722 38.460 0.051 0.000 1.012 384 Y HN 0.060 nan 8.280 nan 0.000 0.552 385 E N 0.040 120.303 120.200 0.105 0.000 2.077 385 E HA -0.238 4.120 4.350 0.013 0.000 0.193 385 E C 1.971 178.522 176.600 -0.082 0.000 0.989 385 E CA 1.287 57.717 56.400 0.051 0.000 0.800 385 E CB -0.039 29.690 29.700 0.049 0.000 0.746 385 E HN 0.172 nan 8.360 nan 0.000 0.452 386 K N 0.936 121.185 120.400 -0.252 0.000 1.984 386 K HA -0.123 4.205 4.320 0.013 0.000 0.209 386 K C 1.970 178.263 176.600 -0.511 0.000 1.046 386 K CA 1.231 57.226 56.287 -0.487 0.000 0.934 386 K CB -0.475 31.456 32.500 -0.948 0.000 0.717 386 K HN -0.059 nan 8.250 nan 0.000 0.438 387 V N 1.697 121.229 119.914 -0.635 0.000 2.358 387 V HA -0.169 3.959 4.120 0.013 0.000 0.246 387 V C 2.228 178.222 176.094 -0.167 0.000 1.047 387 V CA 1.897 63.852 62.300 -0.575 0.000 1.035 387 V CB -0.496 30.810 31.823 -0.861 0.000 0.658 387 V HN 0.359 nan 8.190 nan 0.000 0.452 388 E N 0.701 120.913 120.200 0.021 0.000 2.150 388 E HA -0.129 4.229 4.350 0.013 0.000 0.193 388 E C 2.356 179.033 176.600 0.128 0.000 0.985 388 E CA 1.296 57.820 56.400 0.207 0.000 0.814 388 E CB -0.514 29.393 29.700 0.345 0.000 0.752 388 E HN 0.631 nan 8.360 nan 0.000 0.466 389 G N 0.861 109.673 108.800 0.020 0.000 2.448 389 G HA2 -0.237 3.731 3.960 0.013 0.000 0.219 389 G HA3 -0.237 3.731 3.960 0.013 0.000 0.219 389 G C 1.527 176.398 174.900 -0.048 0.000 1.127 389 G CA 0.492 45.584 45.100 -0.013 0.000 0.766 389 G HN 0.188 nan 8.290 nan 0.000 0.552 390 M N 0.667 120.219 119.600 -0.081 0.000 2.618 390 M HA 0.129 4.617 4.480 0.013 0.000 0.240 390 M C 0.471 176.759 176.300 -0.020 0.000 1.123 390 M CA 0.202 55.466 55.300 -0.059 0.000 1.060 390 M CB 0.224 32.770 32.600 -0.090 0.000 1.535 390 M HN 0.011 nan 8.290 nan 0.000 0.507 391 Q N 1.144 120.917 119.800 -0.045 0.000 2.239 391 Q HA 0.067 4.415 4.340 0.013 0.000 0.286 391 Q C 1.144 176.727 176.000 -0.694 0.000 1.102 391 Q CA 1.253 56.862 55.803 -0.323 0.000 0.936 391 Q CB 0.280 28.807 28.738 -0.352 0.000 1.127 391 Q HN 0.697 nan 8.270 nan 0.000 0.380 392 G N 3.220 111.287 108.800 -1.222 0.000 2.195 392 G HA2 -0.281 3.687 3.960 0.013 0.000 0.224 392 G HA3 -0.281 3.687 3.960 0.013 0.000 0.224 392 G C 0.342 174.870 174.900 -0.620 0.000 0.990 392 G CA 0.066 44.417 45.100 -1.248 0.000 0.639 392 G HN 0.544 nan 8.290 nan 0.000 0.514 393 R N 1.264 121.515 120.500 -0.414 0.000 2.484 393 R HA 0.340 4.688 4.340 0.013 0.000 0.293 393 R C 1.054 177.228 176.300 -0.211 0.000 1.023 393 R CA 0.117 56.082 56.100 -0.225 0.000 1.037 393 R CB -0.091 30.138 30.300 -0.118 0.000 0.951 393 R HN 0.378 nan 8.270 nan 0.000 0.418 394 R N 3.690 124.104 120.500 -0.142 0.000 3.322 394 R HA -0.306 4.042 4.340 0.013 0.000 0.253 394 R C -0.553 175.669 176.300 -0.130 0.000 0.987 394 R CA 1.139 57.182 56.100 -0.095 0.000 0.666 394 R CB -1.939 28.338 30.300 -0.038 0.000 1.072 394 R HN 1.014 nan 8.270 nan 0.000 0.447 395 N N -2.040 116.537 118.700 -0.205 0.000 2.725 395 N HA -0.181 4.567 4.740 0.013 0.000 0.249 395 N C -0.919 174.430 175.510 -0.268 0.000 1.103 395 N CA 1.599 54.532 53.050 -0.195 0.000 0.707 395 N CB -0.534 37.933 38.487 -0.034 0.000 1.043 395 N HN 0.369 nan 8.380 nan 0.000 0.553 396 T N 0.365 114.593 114.554 -0.544 0.000 2.807 396 T HA 0.640 4.998 4.350 0.013 0.000 0.279 396 T C -0.516 173.515 174.700 -1.115 0.000 0.993 396 T CA -0.340 61.403 62.100 -0.595 0.000 0.970 396 T CB 0.974 69.551 68.868 -0.484 0.000 0.950 396 T HN 0.092 nan 8.240 nan 0.000 0.441 397 F N 1.699 121.318 119.950 -0.551 0.000 2.532 397 F HA 0.579 5.114 4.527 0.015 0.000 0.321 397 F C -0.748 174.756 175.800 -0.494 0.000 1.089 397 F CA -1.129 56.573 58.000 -0.498 0.000 0.926 397 F CB 1.526 40.421 39.000 -0.176 0.000 1.168 397 F HN 0.470 nan 8.300 nan 0.000 0.459 398 Y N 1.642 122.055 120.300 0.190 0.000 2.335 398 Y HA 0.764 5.323 4.550 0.015 0.000 0.338 398 Y C 0.248 176.299 175.900 0.251 0.000 0.977 398 Y CA -0.811 57.363 58.100 0.123 0.000 1.114 398 Y CB 1.443 39.957 38.460 0.090 0.000 1.182 398 Y HN 0.752 nan 8.280 nan 0.000 0.463 399 A N 1.338 124.331 122.820 0.289 0.000 2.733 399 A HA 0.937 5.265 4.320 0.013 0.000 0.299 399 A C 0.236 177.866 177.584 0.077 0.000 1.252 399 A CA -0.329 51.854 52.037 0.244 0.000 0.677 399 A CB 0.624 19.833 19.000 0.348 0.000 1.361 399 A HN 1.532 nan 8.150 nan 0.000 0.528 400 G N -0.902 107.935 108.800 0.061 0.000 2.632 400 G HA2 -0.137 3.831 3.960 0.013 0.000 0.224 400 G HA3 -0.137 3.831 3.960 0.013 0.000 0.224 400 G C 0.375 175.267 174.900 -0.014 0.000 1.341 400 G CA 0.598 45.718 45.100 0.033 0.000 0.880 400 G HN 0.867 nan 8.290 nan 0.000 0.566 401 E N -0.814 119.389 120.200 0.006 0.000 2.072 401 E HA -0.100 4.258 4.350 0.013 0.000 0.191 401 E C 2.597 179.209 176.600 0.020 0.000 0.985 401 E CA 1.255 57.650 56.400 -0.008 0.000 0.801 401 E CB -0.016 29.659 29.700 -0.042 0.000 0.750 401 E HN 0.445 nan 8.360 nan 0.000 0.452 402 I N 0.984 121.566 120.570 0.019 0.000 2.335 402 I HA -0.249 3.929 4.170 0.013 0.000 0.251 402 I C 1.756 178.012 176.117 0.232 0.000 1.129 402 I CA 1.332 62.662 61.300 0.050 0.000 1.402 402 I CB 0.051 38.046 38.000 -0.009 0.000 1.069 402 I HN 0.078 nan 8.210 nan 0.000 0.424 403 M N -0.632 119.044 119.600 0.128 0.000 2.595 403 M HA 0.111 4.599 4.480 0.013 0.000 0.248 403 M C 1.508 177.815 176.300 0.012 0.000 1.119 403 M CA 0.870 56.229 55.300 0.100 0.000 1.079 403 M CB -1.434 30.964 32.600 -0.337 0.000 1.472 403 M HN 0.554 nan 8.290 nan 0.000 0.501 404 S N -1.588 114.180 115.700 0.114 0.000 4.167 404 S HA 0.489 4.967 4.470 0.013 0.000 0.168 404 S C -0.370 174.515 174.600 0.475 0.000 1.032 404 S CA -0.552 57.773 58.200 0.208 0.000 1.146 404 S CB 1.487 64.730 63.200 0.073 0.000 1.888 404 S HN 0.189 nan 8.310 nan 0.000 0.844 405 F N 0.487 120.532 119.950 0.159 0.000 2.703 405 F HA 0.633 5.167 4.527 0.012 0.000 0.308 405 F C -0.086 175.723 175.800 0.015 0.000 1.126 405 F CA -0.199 57.894 58.000 0.155 0.000 0.959 405 F CB 1.469 40.513 39.000 0.073 0.000 1.297 405 F HN 0.637 nan 8.300 nan 0.000 0.441 406 G N 3.219 111.465 108.800 -0.924 0.000 3.316 406 G HA2 0.308 4.276 3.960 0.013 0.000 0.255 406 G HA3 0.308 4.276 3.960 0.013 0.000 0.255 406 G C -0.987 173.654 174.900 -0.431 0.000 0.880 406 G CA -0.053 44.691 45.100 -0.593 0.000 1.956 406 G HN 0.751 nan 8.290 nan 0.000 0.634 407 N N -1.096 117.546 118.700 -0.096 0.000 2.321 407 N HA 0.499 5.247 4.740 0.013 0.000 0.290 407 N C 0.594 176.094 175.510 -0.018 0.000 1.212 407 N CA -1.427 51.608 53.050 -0.026 0.000 0.767 407 N CB 0.885 39.369 38.487 -0.006 0.000 1.494 407 N HN -0.002 nan 8.380 nan 0.000 0.479 408 F N -1.261 118.713 119.950 0.040 0.000 2.325 408 F HA 0.241 4.776 4.527 0.013 0.000 0.299 408 F C 1.507 177.295 175.800 -0.020 0.000 1.090 408 F CA 0.512 58.518 58.000 0.010 0.000 1.392 408 F CB -0.595 38.429 39.000 0.040 0.000 1.053 408 F HN 0.581 nan 8.300 nan 0.000 0.521 409 D N 0.486 120.677 120.400 -0.347 0.000 2.097 409 D HA -0.168 4.480 4.640 0.013 0.000 0.197 409 D C 2.074 178.327 176.300 -0.079 0.000 0.984 409 D CA 1.459 55.227 54.000 -0.387 0.000 0.826 409 D CB -0.038 39.937 40.800 -1.375 0.000 0.973 409 D HN 0.204 nan 8.370 nan 0.000 0.460 410 E N 0.090 120.254 120.200 -0.061 0.000 2.051 410 E HA -0.149 4.209 4.350 0.013 0.000 0.192 410 E C 2.533 179.236 176.600 0.172 0.000 0.991 410 E CA 1.391 57.846 56.400 0.092 0.000 0.799 410 E CB -0.616 29.169 29.700 0.142 0.000 0.748 410 E HN 0.477 nan 8.360 nan 0.000 0.449 411 V N -0.726 119.278 119.914 0.150 0.000 2.407 411 V HA -0.220 3.908 4.120 0.013 0.000 0.248 411 V C 2.441 178.677 176.094 0.236 0.000 1.055 411 V CA 1.664 64.070 62.300 0.176 0.000 1.049 411 V CB -1.171 30.717 31.823 0.109 0.000 0.662 411 V HN 0.152 nan 8.190 nan 0.000 0.455 412 C N 0.326 119.766 119.300 0.233 0.000 2.446 412 C HA -0.067 4.401 4.460 0.013 0.000 0.277 412 C C 2.654 177.797 174.990 0.256 0.000 1.275 412 C CA 1.461 60.641 59.018 0.270 0.000 1.727 412 C CB -1.670 26.266 27.740 0.326 0.000 2.010 412 C HN 0.804 nan 8.230 nan 0.000 0.486 413 H N -1.528 117.606 119.070 0.108 0.000 2.352 413 H HA -0.256 4.309 4.556 0.014 0.000 0.299 413 H C 2.245 177.601 175.328 0.046 0.000 1.097 413 H CA 1.998 58.067 56.048 0.034 0.000 1.311 413 H CB -0.204 29.579 29.762 0.035 0.000 1.377 413 H HN 0.586 nan 8.280 nan 0.000 0.504 414 Y N 0.838 121.227 120.300 0.147 0.000 2.145 414 Y HA -0.243 4.314 4.550 0.012 0.000 0.286 414 Y C 2.835 178.797 175.900 0.103 0.000 1.145 414 Y CA 1.781 59.948 58.100 0.112 0.000 1.148 414 Y CB -0.303 38.242 38.460 0.142 0.000 0.981 414 Y HN 0.163 nan 8.280 nan 0.000 0.507 415 S N 0.227 116.081 115.700 0.257 0.000 2.370 415 S HA -0.259 4.219 4.470 0.013 0.000 0.226 415 S C 2.012 176.589 174.600 -0.038 0.000 1.033 415 S CA 1.652 59.931 58.200 0.133 0.000 1.011 415 S CB -0.409 62.893 63.200 0.170 0.000 0.852 415 S HN 0.449 nan 8.310 nan 0.000 0.457 416 K N 1.019 121.334 120.400 -0.141 0.000 2.009 416 K HA -0.195 4.133 4.320 0.013 0.000 0.210 416 K C 1.250 177.659 176.600 -0.319 0.000 1.049 416 K CA 1.922 57.885 56.287 -0.540 0.000 0.929 416 K CB -0.234 31.687 32.500 -0.965 0.000 0.714 416 K HN 0.172 nan 8.250 nan 0.000 0.440 417 D N 0.783 121.061 120.400 -0.204 0.000 2.219 417 D HA -0.128 4.520 4.640 0.013 0.000 0.205 417 D C 1.841 177.977 176.300 -0.273 0.000 0.970 417 D CA 0.493 54.370 54.000 -0.205 0.000 0.851 417 D CB -0.084 40.620 40.800 -0.159 0.000 0.943 417 D HN 0.170 nan 8.370 nan 0.000 0.488 418 L N 0.471 121.535 121.223 -0.266 0.000 2.046 418 L HA -0.161 4.187 4.340 0.013 0.000 0.208 418 L C 2.190 179.045 176.870 -0.024 0.000 1.077 418 L CA 1.159 55.929 54.840 -0.117 0.000 0.747 418 L CB -0.234 41.819 42.059 -0.010 0.000 0.896 418 L HN -0.134 nan 8.230 nan 0.000 0.432 419 V N -0.815 119.011 119.914 -0.146 0.000 2.255 419 V HA -0.339 3.789 4.120 0.013 0.000 0.247 419 V C 2.452 178.531 176.094 -0.026 0.000 1.051 419 V CA 2.387 64.597 62.300 -0.150 0.000 1.018 419 V CB -1.171 30.527 31.823 -0.207 0.000 0.641 419 V HN 0.547 nan 8.190 nan 0.000 0.445 420 T N -0.419 114.076 114.554 -0.098 0.000 2.746 420 T HA -0.189 4.169 4.350 0.013 0.000 0.267 420 T C 2.058 176.653 174.700 -0.177 0.000 1.039 420 T CA 1.420 63.461 62.100 -0.100 0.000 1.142 420 T CB -0.246 68.550 68.868 -0.119 0.000 0.866 420 T HN 0.394 nan 8.240 nan 0.000 0.444 421 R N -0.389 119.909 120.500 -0.337 0.000 2.075 421 R HA 0.030 4.378 4.340 0.013 0.000 0.232 421 R C 1.601 177.456 176.300 -0.742 0.000 1.126 421 R CA 1.273 56.961 56.100 -0.687 0.000 0.963 421 R CB -0.147 29.448 30.300 -1.175 0.000 0.858 421 R HN 0.416 nan 8.270 nan 0.000 0.435 422 F N -3.003 116.892 119.950 -0.092 0.000 2.778 422 F HA 0.223 4.756 4.527 0.011 0.000 0.314 422 F C 1.313 176.913 175.800 -0.333 0.000 1.073 422 F CA -0.240 57.638 58.000 -0.203 0.000 1.218 422 F CB 0.109 38.889 39.000 -0.366 0.000 1.037 422 F HN -0.163 nan 8.300 nan 0.000 0.594 423 F N 0.043 119.924 119.950 -0.115 0.000 2.343 423 F HA 0.147 4.682 4.527 0.014 0.000 0.286 423 F C 1.511 177.389 175.800 0.131 0.000 1.057 423 F CA 0.096 57.989 58.000 -0.178 0.000 1.365 423 F CB -0.374 38.245 39.000 -0.635 0.000 1.114 423 F HN -0.282 nan 8.300 nan 0.000 0.545 424 V N 0.000 120.092 119.914 0.296 0.000 2.409 424 V HA 0.000 4.128 4.120 0.013 0.000 0.244 424 V CA 0.000 62.475 62.300 0.292 0.000 1.235 424 V CB 0.000 31.928 31.823 0.176 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556