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 3pdi_1_E DATA FIRST_RESID 24 DATA SEQUENCE GCAKPKPGAT DGGCSFDGAQ IALLPVADVA HIVHGPIACA GSSWDNRGTR DATA SEQUENCE SSGPDLYRIG MTTDLTENDV IMGRAEKRLF HAIRQAVESY SPPAVFVYNT DATA SEQUENCE CVPALIGDDV DAVCKAAAER FGTPVIPVDS AGFYGTKNLG NRIAGEAMLK DATA SEQUENCE YVIGTREPDP LPVGSERPGI RVHDVNLIGE YNIAGEFWHV LPLLDELGLR DATA SEQUENCE VLCTLAGDAR YREVQTMHRA EVNMMVCSKA MLNVARKLQE TYGTPWFEGS DATA SEQUENCE FYGITDTSQA LRDFARLLDD PDLTARTEAL IAREEAKVRA ALEPWRARLE DATA SEQUENCE GKRVLLYTGG VKSWSVVSAL QDLGMKVVAT GTKKSTEEDK ARIRELMGDD DATA SEQUENCE VKMLDEGNAR VLLKTVDEYQ ADILIAGGRN MYTALKGRVP FLDINQEREF DATA SEQUENCE GYAGYDGMLE LVRQLCITLE CPVWEAV 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 24 G C 0.000 174.918 174.900 0.030 0.000 0.946 24 G CA 0.000 45.115 45.100 0.024 0.000 0.502 25 C N -2.172 117.148 119.300 0.033 0.000 2.858 25 C HA 0.864 5.323 4.460 -0.002 0.000 0.379 25 C C 0.385 175.399 174.990 0.041 0.000 1.069 25 C CA -0.147 58.895 59.018 0.040 0.000 1.038 25 C CB 0.944 28.712 27.740 0.047 0.000 1.416 25 C HN 2.530 nan 8.230 nan 0.000 0.576 26 A N 1.223 124.068 122.820 0.043 0.000 1.472 26 A HA 0.758 5.077 4.320 -0.002 0.000 0.214 26 A C 0.196 177.806 177.584 0.043 0.000 1.836 26 A CA 1.277 53.338 52.037 0.040 0.000 1.436 26 A CB -0.113 18.906 19.000 0.032 0.000 1.362 26 A HN 2.530 nan 8.150 nan 0.000 0.359 27 K N -0.103 120.322 120.400 0.042 0.000 2.848 27 K HA -0.049 4.270 4.320 -0.002 0.000 1.000 27 K C -3.621 173.001 176.600 0.036 0.000 1.338 27 K CA 0.607 56.920 56.287 0.043 0.000 1.112 27 K CB -1.372 31.159 32.500 0.051 0.000 3.367 27 K HN 0.321 nan 8.250 nan 0.000 0.114 28 P HA 0.463 nan 4.420 nan 0.000 0.306 28 P C -0.944 176.373 177.300 0.029 0.000 1.415 28 P CA -0.749 62.369 63.100 0.029 0.000 0.959 28 P CB 1.160 32.876 31.700 0.028 0.000 1.003 29 K N 3.631 124.046 120.400 0.025 0.000 2.559 29 K HA 0.037 4.356 4.320 -0.002 0.000 0.279 29 K C -1.460 175.153 176.600 0.023 0.000 0.967 29 K CA -0.274 56.028 56.287 0.024 0.000 1.000 29 K CB -0.860 31.651 32.500 0.020 0.000 0.890 29 K HN 0.382 nan 8.250 nan 0.000 0.501 30 P HA -0.238 nan 4.420 nan 0.000 0.015 30 P C -0.715 176.599 177.300 0.023 0.000 0.595 30 P CA 1.360 64.474 63.100 0.022 0.000 1.033 30 P CB -0.774 30.936 31.700 0.017 0.000 1.904 31 G N -0.695 108.121 108.800 0.028 0.000 2.805 31 G HA2 0.503 4.462 3.960 -0.002 0.000 0.283 31 G HA3 0.503 4.462 3.960 -0.002 0.000 0.283 31 G C 0.521 175.444 174.900 0.039 0.000 1.508 31 G CA 0.210 45.328 45.100 0.031 0.000 1.042 31 G HN 0.264 nan 8.290 nan 0.000 0.543 32 A N 2.010 124.857 122.820 0.044 0.000 2.765 32 A HA -0.209 4.110 4.320 -0.002 0.000 0.286 32 A C 1.307 178.924 177.584 0.054 0.000 1.457 32 A CA 1.605 53.676 52.037 0.056 0.000 0.899 32 A CB -2.222 16.822 19.000 0.072 0.000 0.983 32 A HN 1.769 nan 8.150 nan 0.000 0.584 33 T N 0.873 115.454 114.554 0.045 0.000 3.781 33 T HA 0.482 4.831 4.350 -0.002 0.000 0.286 33 T C -0.375 174.351 174.700 0.044 0.000 1.277 33 T CA 0.230 62.358 62.100 0.045 0.000 1.136 33 T CB -0.344 68.548 68.868 0.040 0.000 1.202 33 T HN 0.660 nan 8.240 nan 0.000 0.884 34 D N 0.138 120.568 120.400 0.050 0.000 2.803 34 D HA 0.503 5.142 4.640 -0.002 0.000 0.218 34 D C 0.374 176.708 176.300 0.057 0.000 1.245 34 D CA -0.980 53.049 54.000 0.049 0.000 0.821 34 D CB 1.466 42.290 40.800 0.041 0.000 1.626 34 D HN 0.449 nan 8.370 nan 0.000 0.487 35 G N -0.102 108.733 108.800 0.057 0.000 3.845 35 G HA2 0.465 4.424 3.960 -0.002 0.000 0.198 35 G HA3 0.465 4.424 3.960 -0.002 0.000 0.198 35 G C 0.552 175.485 174.900 0.055 0.000 0.890 35 G CA 0.836 45.971 45.100 0.058 0.000 0.885 35 G HN 1.429 nan 8.290 nan 0.000 0.407 36 G N -0.891 107.946 108.800 0.063 0.000 2.690 36 G HA2 0.244 4.203 3.960 -0.002 0.000 0.686 36 G HA3 0.244 4.203 3.960 -0.002 0.000 0.686 36 G C 0.366 175.315 174.900 0.081 0.000 1.277 36 G CA -0.150 44.992 45.100 0.070 0.000 0.799 36 G HN 1.517 nan 8.290 nan 0.000 0.613 37 C N 0.138 119.503 119.300 0.109 0.000 2.640 37 C HA 0.649 5.108 4.460 -0.002 0.000 0.330 37 C C 2.334 177.381 174.990 0.094 0.000 1.416 37 C CA 0.169 59.260 59.018 0.123 0.000 2.396 37 C CB 0.510 28.346 27.740 0.159 0.000 2.330 37 C HN 0.988 nan 8.230 nan 0.000 0.704 38 S N -0.223 115.533 115.700 0.093 0.000 2.419 38 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 38 S C 1.304 175.923 174.600 0.032 0.000 1.016 38 S CA 1.456 59.680 58.200 0.041 0.000 0.974 38 S CB -0.543 62.664 63.200 0.012 0.000 0.786 38 S HN 0.781 nan 8.310 nan 0.000 0.492 39 F N 2.933 122.839 119.950 -0.072 0.000 2.051 39 F HA -0.165 4.361 4.527 -0.001 0.000 0.296 39 F C 2.209 177.966 175.800 -0.071 0.000 1.122 39 F CA 1.838 59.797 58.000 -0.068 0.000 1.201 39 F CB -0.573 38.386 39.000 -0.068 0.000 0.978 39 F HN 0.095 nan 8.300 nan 0.000 0.472 40 D N 0.411 120.705 120.400 -0.178 0.000 2.157 40 D HA -0.211 4.428 4.640 -0.002 0.000 0.191 40 D C 2.385 178.508 176.300 -0.296 0.000 1.004 40 D CA 1.880 55.701 54.000 -0.298 0.000 0.854 40 D CB -0.962 39.824 40.800 -0.025 0.000 0.936 40 D HN 0.452 nan 8.370 nan 0.000 0.446 41 G N 0.344 109.051 108.800 -0.154 0.000 2.433 41 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.216 41 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.216 41 G C 1.819 176.641 174.900 -0.129 0.000 1.186 41 G CA 1.832 46.864 45.100 -0.114 0.000 0.779 41 G HN 0.478 nan 8.290 nan 0.000 0.543 42 A N 0.123 122.872 122.820 -0.119 0.000 1.917 42 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 42 A C 2.305 179.816 177.584 -0.121 0.000 1.182 42 A CA 2.057 54.065 52.037 -0.048 0.000 0.633 42 A CB -0.491 18.541 19.000 0.054 0.000 0.819 42 A HN 0.436 nan 8.150 nan 0.000 0.448 43 Q N -0.984 118.543 119.800 -0.454 0.000 2.297 43 Q HA -0.052 4.287 4.340 -0.002 0.000 0.204 43 Q C 1.828 177.629 176.000 -0.333 0.000 0.962 43 Q CA 0.707 56.162 55.803 -0.579 0.000 0.879 43 Q CB -0.121 28.044 28.738 -0.955 0.000 0.947 43 Q HN 0.661 nan 8.270 nan 0.000 0.462 44 I N -0.152 120.245 120.570 -0.288 0.000 2.676 44 I HA -0.159 4.010 4.170 -0.002 0.000 0.259 44 I C 1.950 177.887 176.117 -0.299 0.000 1.194 44 I CA 0.869 61.992 61.300 -0.295 0.000 1.473 44 I CB -0.810 37.014 38.000 -0.294 0.000 1.096 44 I HN 0.050 nan 8.210 nan 0.000 0.443 45 A N -0.121 122.641 122.820 -0.097 0.000 2.063 45 A HA 0.193 4.512 4.320 -0.002 0.000 0.211 45 A C 2.145 179.884 177.584 0.258 0.000 1.177 45 A CA 0.251 52.373 52.037 0.141 0.000 0.759 45 A CB -0.019 19.074 19.000 0.155 0.000 0.857 45 A HN 0.336 nan 8.150 nan 0.000 0.468 46 L N -0.958 120.400 121.223 0.224 0.000 2.575 46 L HA 0.224 4.563 4.340 -0.002 0.000 0.228 46 L C 2.044 179.147 176.870 0.389 0.000 1.075 46 L CA 0.109 55.197 54.840 0.412 0.000 0.867 46 L CB -0.114 42.333 42.059 0.648 0.000 1.097 46 L HN 0.267 nan 8.230 nan 0.000 0.485 47 L N 1.009 122.269 121.223 0.062 0.000 2.131 47 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 47 L C -0.755 175.928 176.870 -0.311 0.000 1.092 47 L CA 1.086 55.740 54.840 -0.310 0.000 0.759 47 L CB -0.994 40.879 42.059 -0.310 0.000 0.903 47 L HN 0.234 nan 8.230 nan 0.000 0.435 48 P HA 0.033 nan 4.420 nan 0.000 0.249 48 P C -0.478 176.720 177.300 -0.170 0.000 1.593 48 P CA 0.506 63.392 63.100 -0.357 0.000 0.896 48 P CB -0.050 31.598 31.700 -0.086 0.000 1.581 49 V N 0.709 120.613 119.914 -0.017 0.000 2.277 49 V HA 0.334 4.453 4.120 -0.002 0.000 0.269 49 V C 1.550 177.727 176.094 0.138 0.000 1.036 49 V CA -0.061 62.297 62.300 0.097 0.000 0.821 49 V CB 0.403 32.347 31.823 0.203 0.000 1.052 49 V HN 0.119 nan 8.190 nan 0.000 0.462 50 A N 3.702 126.583 122.820 0.102 0.000 1.968 50 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 50 A C 1.777 179.513 177.584 0.254 0.000 1.169 50 A CA 1.508 53.721 52.037 0.293 0.000 0.638 50 A CB -0.149 19.048 19.000 0.328 0.000 0.812 50 A HN 0.824 nan 8.150 nan 0.000 0.446 51 D N -0.707 119.772 120.400 0.131 0.000 2.355 51 D HA 0.084 4.723 4.640 -0.002 0.000 0.218 51 D C 0.594 176.881 176.300 -0.022 0.000 1.004 51 D CA 0.065 54.103 54.000 0.064 0.000 0.880 51 D CB -0.664 40.168 40.800 0.054 0.000 0.911 51 D HN 0.166 nan 8.370 nan 0.000 0.528 52 V N 0.614 120.480 119.914 -0.081 0.000 3.133 52 V HA 0.481 4.600 4.120 -0.002 0.000 0.305 52 V C 0.512 176.450 176.094 -0.260 0.000 1.084 52 V CA -0.591 61.501 62.300 -0.347 0.000 1.089 52 V CB 1.330 32.674 31.823 -0.798 0.000 1.073 52 V HN 0.370 nan 8.190 nan 0.000 0.477 53 A N 2.286 124.891 122.820 -0.358 0.000 2.276 53 A HA 0.635 4.954 4.320 -0.002 0.000 0.316 53 A C -0.722 176.755 177.584 -0.179 0.000 1.229 53 A CA -0.346 51.581 52.037 -0.183 0.000 0.851 53 A CB -0.058 18.868 19.000 -0.123 0.000 1.165 53 A HN 0.970 nan 8.150 nan 0.000 0.513 54 H N 2.359 121.442 119.070 0.021 0.000 2.632 54 H HA 0.391 4.946 4.556 -0.002 0.000 0.258 54 H C -0.528 174.944 175.328 0.239 0.000 1.278 54 H CA -0.139 56.042 56.048 0.222 0.000 1.352 54 H CB 0.504 30.415 29.762 0.249 0.000 1.418 54 H HN 0.571 nan 8.280 nan 0.000 0.513 55 I N 2.891 123.645 120.570 0.306 0.000 2.342 55 I HA 0.172 4.341 4.170 -0.002 0.000 0.291 55 I C -0.117 176.215 176.117 0.359 0.000 1.010 55 I CA -0.857 60.579 61.300 0.227 0.000 1.308 55 I CB 1.411 39.481 38.000 0.116 0.000 1.400 55 I HN 0.190 nan 8.210 nan 0.000 0.488 56 V N 6.101 126.185 119.914 0.284 0.000 2.383 56 V HA 0.118 4.237 4.120 -0.002 0.000 0.275 56 V C 0.329 176.538 176.094 0.191 0.000 1.036 56 V CA -0.453 62.022 62.300 0.292 0.000 0.889 56 V CB 0.978 32.919 31.823 0.196 0.000 0.985 56 V HN 0.656 nan 8.190 nan 0.000 0.459 57 H N 4.630 123.753 119.070 0.089 0.000 2.702 57 H HA 0.600 5.155 4.556 -0.002 0.000 0.252 57 H C 0.132 175.446 175.328 -0.023 0.000 1.493 57 H CA 0.372 56.441 56.048 0.035 0.000 1.273 57 H CB 0.605 30.398 29.762 0.051 0.000 1.537 57 H HN 0.817 nan 8.280 nan 0.000 0.547 58 G N 3.887 112.524 108.800 -0.271 0.000 2.731 58 G HA2 0.309 4.268 3.960 -0.002 0.000 0.309 58 G HA3 0.309 4.268 3.960 -0.002 0.000 0.309 58 G C -3.262 171.515 174.900 -0.205 0.000 1.273 58 G CA -1.000 43.921 45.100 -0.298 0.000 0.798 58 G HN 0.246 nan 8.290 nan 0.000 0.509 59 P HA 0.368 nan 4.420 nan 0.000 0.281 59 P C 1.285 178.538 177.300 -0.079 0.000 1.281 59 P CA -0.720 62.323 63.100 -0.095 0.000 0.811 59 P CB 1.042 32.698 31.700 -0.073 0.000 1.154 60 I N -1.101 119.444 120.570 -0.042 0.000 2.530 60 I HA -0.242 3.927 4.170 -0.002 0.000 0.257 60 I C 1.868 177.979 176.117 -0.011 0.000 1.179 60 I CA 1.550 62.840 61.300 -0.016 0.000 1.440 60 I CB -1.571 36.436 38.000 0.011 0.000 1.087 60 I HN 0.231 nan 8.210 nan 0.000 0.440 61 A N 2.076 124.879 122.820 -0.028 0.000 1.884 61 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 61 A C 2.619 180.184 177.584 -0.033 0.000 1.197 61 A CA 2.490 54.514 52.037 -0.022 0.000 0.637 61 A CB -1.272 17.709 19.000 -0.031 0.000 0.827 61 A HN 0.665 nan 8.150 nan 0.000 0.450 62 C N -0.851 118.378 119.300 -0.118 0.000 2.440 62 C HA 0.147 4.606 4.460 -0.002 0.000 0.282 62 C C 3.032 178.003 174.990 -0.032 0.000 1.223 62 C CA 0.665 59.545 59.018 -0.231 0.000 1.744 62 C CB -1.705 25.747 27.740 -0.479 0.000 2.061 62 C HN 0.733 nan 8.230 nan 0.000 0.456 63 A N 1.175 123.989 122.820 -0.011 0.000 1.889 63 A HA 0.332 4.651 4.320 -0.002 0.000 0.209 63 A C 2.455 180.140 177.584 0.169 0.000 1.315 63 A CA 2.136 54.228 52.037 0.091 0.000 0.611 63 A CB -1.791 17.217 19.000 0.013 0.000 0.950 63 A HN 1.020 nan 8.150 nan 0.000 0.477 64 G N -0.436 108.464 108.800 0.166 0.000 3.423 64 G HA2 -0.510 3.449 3.960 -0.002 0.000 0.355 64 G HA3 -0.510 3.449 3.960 -0.002 0.000 0.355 64 G C 1.886 177.028 174.900 0.405 0.000 1.761 64 G CA 3.771 49.061 45.100 0.317 0.000 1.950 64 G HN 1.435 nan 8.290 nan 0.000 1.079 65 S N 0.239 116.066 115.700 0.212 0.000 2.371 65 S HA -0.012 4.457 4.470 -0.002 0.000 0.224 65 S C 2.253 176.930 174.600 0.128 0.000 1.029 65 S CA 1.768 60.044 58.200 0.126 0.000 0.978 65 S CB -0.546 62.700 63.200 0.076 0.000 0.833 65 S HN 1.201 nan 8.310 nan 0.000 0.466 66 S N 0.043 115.848 115.700 0.175 0.000 2.786 66 S HA 0.067 4.536 4.470 -0.002 0.000 0.223 66 S C 0.859 175.561 174.600 0.169 0.000 0.956 66 S CA 0.059 58.341 58.200 0.136 0.000 0.961 66 S CB -0.639 62.651 63.200 0.151 0.000 0.784 66 S HN 0.827 nan 8.310 nan 0.000 0.519 67 W N 3.607 124.898 121.300 -0.014 0.000 2.780 67 W HA 0.109 4.768 4.660 -0.002 0.000 0.272 67 W C 1.226 177.718 176.519 -0.044 0.000 1.116 67 W CA 0.977 58.305 57.345 -0.028 0.000 1.600 67 W CB -0.746 28.704 29.460 -0.018 0.000 1.086 67 W HN 0.258 nan 8.180 nan 0.000 0.584 68 D N 0.824 121.002 120.400 -0.369 0.000 2.154 68 D HA -0.312 4.327 4.640 -0.002 0.000 0.190 68 D C 0.975 177.209 176.300 -0.111 0.000 1.003 68 D CA 2.091 55.869 54.000 -0.369 0.000 0.849 68 D CB -1.136 39.443 40.800 -0.368 0.000 0.942 68 D HN 0.361 nan 8.370 nan 0.000 0.446 69 N N 0.272 118.941 118.700 -0.051 0.000 2.820 69 N HA -0.181 4.558 4.740 -0.002 0.000 0.199 69 N C -0.476 175.017 175.510 -0.028 0.000 0.887 69 N CA 1.463 54.508 53.050 -0.008 0.000 0.962 69 N CB -0.346 38.166 38.487 0.041 0.000 1.062 69 N HN 0.597 nan 8.380 nan 0.000 0.580 70 R N 0.092 120.579 120.500 -0.021 0.000 2.663 70 R HA 0.551 4.890 4.340 -0.002 0.000 0.267 70 R C 0.488 176.770 176.300 -0.031 0.000 1.038 70 R CA 0.362 56.441 56.100 -0.034 0.000 0.886 70 R CB 1.089 31.364 30.300 -0.041 0.000 1.249 70 R HN 1.144 nan 8.270 nan 0.000 0.463 71 G N 1.191 109.965 108.800 -0.042 0.000 3.692 71 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.265 71 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.265 71 G C -0.341 174.536 174.900 -0.038 0.000 1.733 71 G CA -0.003 45.068 45.100 -0.050 0.000 1.144 71 G HN 0.959 nan 8.290 nan 0.000 0.602 72 T N 1.344 115.881 114.554 -0.030 0.000 2.848 72 T HA 0.389 4.738 4.350 -0.002 0.000 0.340 72 T C 0.508 175.207 174.700 -0.002 0.000 1.091 72 T CA 0.996 63.074 62.100 -0.037 0.000 1.123 72 T CB 0.900 69.684 68.868 -0.140 0.000 1.042 72 T HN 0.725 nan 8.240 nan 0.000 0.544 73 R N 0.209 120.695 120.500 -0.023 0.000 2.670 73 R HA 0.580 4.919 4.340 -0.002 0.000 0.289 73 R C -0.478 175.870 176.300 0.080 0.000 0.965 73 R CA -0.394 55.698 56.100 -0.013 0.000 0.899 73 R CB 1.990 32.170 30.300 -0.200 0.000 1.173 73 R HN 0.722 nan 8.270 nan 0.000 0.456 74 S N 0.090 115.892 115.700 0.169 0.000 2.621 74 S HA 0.356 4.825 4.470 -0.002 0.000 0.302 74 S C 0.107 174.864 174.600 0.262 0.000 1.093 74 S CA -0.525 57.812 58.200 0.228 0.000 1.017 74 S CB 1.219 64.611 63.200 0.320 0.000 1.077 74 S HN 0.651 nan 8.310 nan 0.000 0.517 75 S N 1.689 117.562 115.700 0.288 0.000 2.575 75 S HA 0.564 5.033 4.470 -0.002 0.000 0.237 75 S C 0.779 175.485 174.600 0.177 0.000 0.975 75 S CA 0.092 58.476 58.200 0.306 0.000 0.960 75 S CB 0.232 63.589 63.200 0.261 0.000 0.822 75 S HN 1.045 nan 8.310 nan 0.000 0.472 76 G N 2.046 110.940 108.800 0.157 0.000 3.262 76 G HA2 0.353 4.312 3.960 -0.002 0.000 0.148 76 G HA3 0.353 4.312 3.960 -0.002 0.000 0.148 76 G C -2.839 172.126 174.900 0.108 0.000 1.197 76 G CA -0.379 44.788 45.100 0.112 0.000 1.469 76 G HN 0.362 nan 8.290 nan 0.000 0.717 77 P HA 0.209 nan 4.420 nan 0.000 0.266 77 P C -0.933 176.431 177.300 0.107 0.000 1.195 77 P CA 0.558 63.714 63.100 0.092 0.000 0.768 77 P CB 1.056 32.814 31.700 0.097 0.000 0.838 78 D N 1.955 122.368 120.400 0.022 0.000 2.501 78 D HA -0.019 4.620 4.640 -0.002 0.000 0.224 78 D C 1.270 177.453 176.300 -0.195 0.000 1.202 78 D CA -0.393 53.548 54.000 -0.098 0.000 0.829 78 D CB 0.030 40.758 40.800 -0.120 0.000 1.023 78 D HN 0.065 nan 8.370 nan 0.000 0.499 79 L N 1.482 122.657 121.223 -0.080 0.000 2.043 79 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 79 L C 2.232 179.045 176.870 -0.095 0.000 1.075 79 L CA 1.818 56.590 54.840 -0.114 0.000 0.752 79 L CB -1.167 40.851 42.059 -0.068 0.000 0.891 79 L HN 0.297 nan 8.230 nan 0.000 0.432 80 Y N -2.038 118.262 120.300 0.001 0.000 2.651 80 Y HA -0.063 4.486 4.550 -0.002 0.000 0.296 80 Y C 2.084 177.944 175.900 -0.066 0.000 1.150 80 Y CA 0.623 58.699 58.100 -0.040 0.000 1.348 80 Y CB -0.710 37.679 38.460 -0.118 0.000 0.983 80 Y HN 0.039 nan 8.280 nan 0.000 0.555 81 R N 0.217 120.297 120.500 -0.700 0.000 2.254 81 R HA 0.165 4.504 4.340 -0.002 0.000 0.195 81 R C -0.340 175.875 176.300 -0.141 0.000 0.957 81 R CA -0.027 55.781 56.100 -0.487 0.000 1.024 81 R CB 0.055 30.037 30.300 -0.531 0.000 0.952 81 R HN 0.292 nan 8.270 nan 0.000 0.484 82 I N 1.058 121.514 120.570 -0.189 0.000 2.379 82 I HA 0.091 4.260 4.170 -0.002 0.000 0.290 82 I C 0.887 176.823 176.117 -0.302 0.000 1.063 82 I CA -0.239 60.940 61.300 -0.201 0.000 1.351 82 I CB 0.963 38.778 38.000 -0.309 0.000 1.410 82 I HN -0.023 nan 8.210 nan 0.000 0.505 83 G N 7.567 115.996 108.800 -0.617 0.000 2.343 83 G HA2 0.377 4.336 3.960 -0.002 0.000 0.254 83 G HA3 0.377 4.336 3.960 -0.002 0.000 0.254 83 G C -0.254 174.316 174.900 -0.549 0.000 1.277 83 G CA -0.434 44.110 45.100 -0.927 0.000 0.909 83 G HN 0.496 nan 8.290 nan 0.000 0.502 84 M N 1.585 121.006 119.600 -0.298 0.000 2.395 84 M HA 0.522 5.001 4.480 -0.002 0.000 0.307 84 M C -0.410 175.838 176.300 -0.086 0.000 1.091 84 M CA -0.503 54.698 55.300 -0.165 0.000 0.919 84 M CB 2.913 35.469 32.600 -0.073 0.000 1.662 84 M HN 0.576 nan 8.290 nan 0.000 0.440 85 T N 0.649 115.162 114.554 -0.069 0.000 3.087 85 T HA 0.198 4.547 4.350 -0.002 0.000 0.351 85 T C -1.297 173.406 174.700 0.005 0.000 1.520 85 T CA -0.475 61.618 62.100 -0.012 0.000 1.111 85 T CB 1.685 70.530 68.868 -0.039 0.000 1.353 85 T HN 0.733 nan 8.240 nan 0.000 0.481 86 T N 2.449 117.037 114.554 0.056 0.000 2.752 86 T HA 0.301 4.650 4.350 -0.002 0.000 0.295 86 T C -0.213 174.495 174.700 0.013 0.000 0.923 86 T CA -0.078 62.066 62.100 0.074 0.000 1.112 86 T CB 0.184 69.175 68.868 0.204 0.000 0.884 86 T HN 0.526 nan 8.240 nan 0.000 0.525 87 D N 5.265 125.668 120.400 0.004 0.000 2.767 87 D HA 0.224 4.863 4.640 -0.002 0.000 0.241 87 D C 0.276 176.565 176.300 -0.019 0.000 1.187 87 D CA -0.383 53.606 54.000 -0.018 0.000 0.999 87 D CB -0.349 40.442 40.800 -0.016 0.000 1.042 87 D HN 0.597 nan 8.370 nan 0.000 0.510 88 L N 2.172 123.371 121.223 -0.041 0.000 2.654 88 L HA 0.072 4.411 4.340 -0.002 0.000 0.271 88 L C 1.473 178.330 176.870 -0.021 0.000 1.169 88 L CA -0.088 54.732 54.840 -0.034 0.000 0.947 88 L CB -0.320 41.692 42.059 -0.079 0.000 1.232 88 L HN 0.300 nan 8.230 nan 0.000 0.486 89 T N -1.175 113.376 114.554 -0.005 0.000 2.766 89 T HA 0.023 4.372 4.350 -0.002 0.000 0.295 89 T C 1.078 175.779 174.700 0.000 0.000 1.024 89 T CA -0.279 61.821 62.100 -0.001 0.000 1.018 89 T CB 1.321 70.192 68.868 0.005 0.000 1.002 89 T HN 0.753 nan 8.240 nan 0.000 0.532 90 E N 1.235 121.436 120.200 0.002 0.000 2.077 90 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 90 E C 1.788 178.393 176.600 0.009 0.000 0.989 90 E CA 1.771 58.173 56.400 0.004 0.000 0.800 90 E CB -0.392 29.310 29.700 0.004 0.000 0.746 90 E HN 0.823 nan 8.360 nan 0.000 0.452 91 N N 1.179 119.885 118.700 0.010 0.000 2.037 91 N HA -0.209 4.530 4.740 -0.002 0.000 0.196 91 N C 1.510 177.032 175.510 0.020 0.000 1.034 91 N CA 1.852 54.911 53.050 0.014 0.000 0.861 91 N CB -0.211 38.285 38.487 0.014 0.000 1.039 91 N HN 0.236 nan 8.380 nan 0.000 0.427 92 D N -0.036 120.378 120.400 0.023 0.000 2.190 92 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 92 D C 1.824 178.144 176.300 0.033 0.000 0.992 92 D CA 1.125 55.146 54.000 0.035 0.000 0.854 92 D CB -0.237 40.586 40.800 0.039 0.000 0.936 92 D HN 0.372 nan 8.370 nan 0.000 0.462 93 V N -0.364 119.562 119.914 0.021 0.000 3.647 93 V HA 0.113 4.232 4.120 -0.002 0.000 0.279 93 V C 1.169 177.277 176.094 0.022 0.000 1.314 93 V CA -0.284 62.029 62.300 0.021 0.000 1.125 93 V CB -1.068 30.762 31.823 0.011 0.000 0.907 93 V HN 0.068 nan 8.190 nan 0.000 0.434 94 I N -0.256 120.326 120.570 0.020 0.000 2.472 94 I HA 0.437 4.606 4.170 -0.002 0.000 0.305 94 I C 0.539 176.671 176.117 0.024 0.000 1.196 94 I CA -0.552 60.759 61.300 0.019 0.000 1.613 94 I CB -1.128 36.881 38.000 0.016 0.000 1.501 94 I HN 0.181 nan 8.210 nan 0.000 0.754 95 M N 4.598 124.215 119.600 0.027 0.000 1.944 95 M HA 0.043 4.523 4.480 -0.002 0.000 0.306 95 M C 1.707 178.030 176.300 0.038 0.000 0.777 95 M CA 1.859 57.180 55.300 0.035 0.000 0.813 95 M CB -1.261 31.359 32.600 0.033 0.000 1.210 95 M HN 0.915 nan 8.290 nan 0.000 0.382 96 G N -0.468 108.360 108.800 0.047 0.000 2.729 96 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.216 96 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.216 96 G C 1.033 175.969 174.900 0.060 0.000 1.252 96 G CA 0.518 45.645 45.100 0.045 0.000 0.751 96 G HN 0.743 nan 8.290 nan 0.000 0.527 97 R N 1.967 122.505 120.500 0.063 0.000 2.193 97 R HA 0.341 4.680 4.340 -0.002 0.000 0.229 97 R C 2.883 179.252 176.300 0.115 0.000 1.110 97 R CA 2.453 58.602 56.100 0.081 0.000 0.988 97 R CB -0.719 29.622 30.300 0.069 0.000 0.871 97 R HN 0.930 nan 8.270 nan 0.000 0.458 98 A N 0.569 123.462 122.820 0.121 0.000 1.903 98 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 98 A C 1.943 179.674 177.584 0.245 0.000 1.191 98 A CA 2.010 54.166 52.037 0.199 0.000 0.638 98 A CB -0.517 18.596 19.000 0.188 0.000 0.823 98 A HN 0.545 nan 8.150 nan 0.000 0.451 99 E N -0.386 119.897 120.200 0.137 0.000 2.046 99 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 99 E C 2.096 178.750 176.600 0.090 0.000 0.982 99 E CA 1.025 57.467 56.400 0.070 0.000 0.800 99 E CB -0.119 29.597 29.700 0.026 0.000 0.756 99 E HN 0.444 nan 8.360 nan 0.000 0.449 100 K N 0.950 121.413 120.400 0.104 0.000 2.015 100 K HA -0.225 4.094 4.320 -0.002 0.000 0.220 100 K C 2.125 178.891 176.600 0.276 0.000 1.055 100 K CA 1.231 57.615 56.287 0.162 0.000 0.951 100 K CB -0.543 32.079 32.500 0.202 0.000 0.725 100 K HN 0.099 nan 8.250 nan 0.000 0.449 101 R N 0.855 121.513 120.500 0.264 0.000 2.136 101 R HA -0.172 4.167 4.340 -0.002 0.000 0.242 101 R C 2.525 178.954 176.300 0.216 0.000 1.131 101 R CA 1.629 57.885 56.100 0.259 0.000 0.937 101 R CB -0.918 29.500 30.300 0.196 0.000 0.863 101 R HN 0.293 nan 8.270 nan 0.000 0.435 102 L N 0.052 121.369 121.223 0.156 0.000 1.997 102 L HA -0.269 4.070 4.340 -0.002 0.000 0.216 102 L C 2.416 179.314 176.870 0.047 0.000 1.074 102 L CA 1.783 56.647 54.840 0.041 0.000 0.763 102 L CB -0.442 41.482 42.059 -0.224 0.000 0.890 102 L HN 0.141 nan 8.230 nan 0.000 0.434 103 F N 0.457 120.358 119.950 -0.082 0.000 2.091 103 F HA -0.315 4.211 4.527 -0.002 0.000 0.299 103 F C 2.285 178.006 175.800 -0.131 0.000 1.103 103 F CA 2.385 60.321 58.000 -0.107 0.000 1.228 103 F CB -0.380 38.506 39.000 -0.190 0.000 0.984 103 F HN 0.248 nan 8.300 nan 0.000 0.477 104 H N -1.064 118.079 119.070 0.123 0.000 2.502 104 H HA 0.133 4.688 4.556 -0.002 0.000 0.283 104 H C 2.219 177.478 175.328 -0.116 0.000 1.015 104 H CA 0.714 56.756 56.048 -0.010 0.000 1.298 104 H CB -0.256 29.555 29.762 0.081 0.000 1.411 104 H HN 0.331 nan 8.280 nan 0.000 0.556 105 A N 0.811 123.650 122.820 0.032 0.000 1.898 105 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 105 A C 2.179 179.694 177.584 -0.116 0.000 1.181 105 A CA 1.278 53.308 52.037 -0.013 0.000 0.620 105 A CB -0.524 18.499 19.000 0.038 0.000 0.819 105 A HN 0.330 nan 8.150 nan 0.000 0.442 106 I N -0.989 119.459 120.570 -0.204 0.000 2.252 106 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 106 I C 2.601 178.413 176.117 -0.509 0.000 1.102 106 I CA 1.465 62.588 61.300 -0.295 0.000 1.385 106 I CB -0.360 37.468 38.000 -0.287 0.000 1.064 106 I HN 0.339 nan 8.210 nan 0.000 0.414 107 R N 1.063 121.097 120.500 -0.777 0.000 2.117 107 R HA -0.266 4.073 4.340 -0.002 0.000 0.243 107 R C 2.329 178.349 176.300 -0.466 0.000 1.143 107 R CA 1.909 57.420 56.100 -0.983 0.000 0.968 107 R CB -0.260 29.530 30.300 -0.849 0.000 0.863 107 R HN 0.455 nan 8.270 nan 0.000 0.444 108 Q N -0.456 119.182 119.800 -0.269 0.000 2.123 108 Q HA -0.103 4.236 4.340 -0.002 0.000 0.199 108 Q C 1.906 177.833 176.000 -0.121 0.000 0.966 108 Q CA 1.366 57.074 55.803 -0.158 0.000 0.845 108 Q CB -0.042 28.648 28.738 -0.080 0.000 0.907 108 Q HN 0.473 nan 8.270 nan 0.000 0.439 109 A N 0.419 123.186 122.820 -0.088 0.000 1.902 109 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 109 A C 2.153 179.719 177.584 -0.031 0.000 1.181 109 A CA 1.730 53.783 52.037 0.027 0.000 0.623 109 A CB -0.863 18.129 19.000 -0.013 0.000 0.818 109 A HN 0.397 nan 8.150 nan 0.000 0.443 110 V N -0.955 118.862 119.914 -0.160 0.000 2.379 110 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 110 V C 2.319 178.327 176.094 -0.143 0.000 1.044 110 V CA 2.071 64.276 62.300 -0.158 0.000 1.036 110 V CB -1.007 30.681 31.823 -0.225 0.000 0.664 110 V HN 0.722 nan 8.190 nan 0.000 0.453 111 E N 1.987 122.077 120.200 -0.184 0.000 2.072 111 E HA -0.171 4.178 4.350 -0.002 0.000 0.190 111 E C 2.094 178.575 176.600 -0.198 0.000 0.982 111 E CA 2.071 58.377 56.400 -0.157 0.000 0.803 111 E CB -0.550 29.064 29.700 -0.144 0.000 0.755 111 E HN 0.645 nan 8.360 nan 0.000 0.453 112 S N -0.117 115.408 115.700 -0.292 0.000 2.383 112 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 112 S C 1.274 175.438 174.600 -0.727 0.000 1.026 112 S CA 1.293 59.150 58.200 -0.573 0.000 0.981 112 S CB -0.291 62.394 63.200 -0.859 0.000 0.818 112 S HN 0.380 nan 8.310 nan 0.000 0.472 113 Y N 0.564 120.820 120.300 -0.074 0.000 2.453 113 Y HA 0.346 4.895 4.550 -0.002 0.000 0.247 113 Y C 1.087 176.946 175.900 -0.067 0.000 1.124 113 Y CA -0.678 57.383 58.100 -0.065 0.000 1.243 113 Y CB -0.181 38.238 38.460 -0.068 0.000 1.213 113 Y HN 0.003 nan 8.280 nan 0.000 0.523 114 S N 0.897 116.604 115.700 0.011 0.000 3.521 114 S HA -0.147 4.322 4.470 -0.002 0.000 0.362 114 S C -2.222 172.369 174.600 -0.015 0.000 1.044 114 S CA 0.203 58.394 58.200 -0.016 0.000 1.091 114 S CB -1.762 61.426 63.200 -0.020 0.000 0.908 114 S HN 0.363 nan 8.310 nan 0.000 0.473 115 P HA 0.063 nan 4.420 nan 0.000 0.270 115 P C -1.386 175.841 177.300 -0.121 0.000 1.221 115 P CA -0.897 62.158 63.100 -0.074 0.000 0.788 115 P CB 0.092 31.718 31.700 -0.125 0.000 0.904 116 P HA -0.002 nan 4.420 nan 0.000 0.219 116 P C 0.312 177.360 177.300 -0.420 0.000 1.150 116 P CA 1.445 64.419 63.100 -0.211 0.000 0.814 116 P CB 0.204 31.812 31.700 -0.154 0.000 0.787 117 A N -1.745 120.762 122.820 -0.522 0.000 2.564 117 A HA 0.621 4.940 4.320 -0.002 0.000 0.291 117 A C -1.725 175.587 177.584 -0.453 0.000 1.102 117 A CA -0.447 51.214 52.037 -0.626 0.000 0.660 117 A CB 1.441 19.620 19.000 -1.367 0.000 1.283 117 A HN -0.165 nan 8.150 nan 0.000 0.430 118 V N 0.294 120.051 119.914 -0.261 0.000 2.808 118 V HA 0.655 4.774 4.120 -0.002 0.000 0.308 118 V C -1.775 174.443 176.094 0.206 0.000 1.099 118 V CA -0.465 61.735 62.300 -0.167 0.000 0.920 118 V CB 1.834 33.585 31.823 -0.119 0.000 1.014 118 V HN 0.687 nan 8.190 nan 0.000 0.425 119 F N 3.023 122.782 119.950 -0.319 0.000 2.477 119 F HA 0.655 5.181 4.527 -0.002 0.000 0.335 119 F C -0.048 175.533 175.800 -0.366 0.000 1.130 119 F CA -1.463 56.304 58.000 -0.387 0.000 0.948 119 F CB 1.911 40.612 39.000 -0.498 0.000 1.154 119 F HN 0.129 nan 8.300 nan 0.000 0.439 120 V N 4.819 124.624 119.914 -0.183 0.000 2.398 120 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 120 V C -0.836 175.150 176.094 -0.182 0.000 1.026 120 V CA -0.902 61.347 62.300 -0.085 0.000 0.868 120 V CB 1.243 33.040 31.823 -0.043 0.000 0.982 120 V HN 0.481 nan 8.190 nan 0.000 0.443 121 Y N 3.279 123.686 120.300 0.179 0.000 2.330 121 Y HA 0.354 4.903 4.550 -0.002 0.000 0.336 121 Y C 0.718 176.726 175.900 0.181 0.000 1.036 121 Y CA -0.207 58.023 58.100 0.215 0.000 1.125 121 Y CB 1.028 39.721 38.460 0.389 0.000 1.194 121 Y HN 0.597 nan 8.280 nan 0.000 0.469 122 N N 1.213 120.059 118.700 0.243 0.000 2.493 122 N HA 0.524 5.263 4.740 -0.002 0.000 0.275 122 N C -1.165 174.365 175.510 0.034 0.000 1.186 122 N CA -0.052 53.083 53.050 0.141 0.000 0.978 122 N CB 0.996 39.538 38.487 0.091 0.000 1.184 122 N HN 0.723 nan 8.380 nan 0.000 0.487 123 T N -0.097 114.427 114.554 -0.049 0.000 2.843 123 T HA 0.216 4.565 4.350 -0.002 0.000 0.302 123 T C 1.066 175.645 174.700 -0.203 0.000 1.232 123 T CA -0.702 61.273 62.100 -0.207 0.000 1.009 123 T CB 0.916 69.606 68.868 -0.298 0.000 1.254 123 T HN 0.601 nan 8.240 nan 0.000 0.504 124 C N 0.659 119.789 119.300 -0.283 0.000 2.393 124 C HA -0.093 4.366 4.460 -0.002 0.000 0.276 124 C C 2.808 177.833 174.990 0.059 0.000 1.215 124 C CA 0.695 59.528 59.018 -0.309 0.000 1.743 124 C CB -1.165 26.533 27.740 -0.069 0.000 2.044 124 C HN 0.767 nan 8.230 nan 0.000 0.464 125 V N 1.791 121.716 119.914 0.017 0.000 2.255 125 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 125 V C -0.185 175.942 176.094 0.055 0.000 1.051 125 V CA 2.545 64.872 62.300 0.045 0.000 1.018 125 V CB -1.730 30.081 31.823 -0.020 0.000 0.641 125 V HN 0.409 nan 8.190 nan 0.000 0.445 126 P HA -0.053 nan 4.420 nan 0.000 0.219 126 P C 1.552 178.937 177.300 0.142 0.000 1.150 126 P CA 1.668 64.811 63.100 0.071 0.000 0.814 126 P CB -0.127 31.609 31.700 0.060 0.000 0.787 127 A N -0.715 122.195 122.820 0.151 0.000 1.930 127 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 127 A C 2.134 179.873 177.584 0.259 0.000 1.175 127 A CA 1.241 53.413 52.037 0.226 0.000 0.627 127 A CB -1.603 17.561 19.000 0.273 0.000 0.815 127 A HN 0.137 nan 8.150 nan 0.000 0.443 128 L N 0.481 121.880 121.223 0.293 0.000 1.988 128 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 128 L C 2.229 179.167 176.870 0.114 0.000 1.071 128 L CA 2.049 57.013 54.840 0.207 0.000 0.744 128 L CB -0.396 41.780 42.059 0.195 0.000 0.893 128 L HN 0.591 nan 8.230 nan 0.000 0.433 129 I N -2.531 118.100 120.570 0.102 0.000 3.369 129 I HA 0.152 4.321 4.170 -0.002 0.000 0.288 129 I C 1.259 177.421 176.117 0.075 0.000 1.321 129 I CA 0.746 62.089 61.300 0.073 0.000 1.358 129 I CB -1.206 36.833 38.000 0.064 0.000 1.038 129 I HN 0.454 nan 8.210 nan 0.000 0.516 130 G N 1.152 110.007 108.800 0.092 0.000 2.136 130 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.242 130 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.242 130 G C -0.225 174.727 174.900 0.087 0.000 0.989 130 G CA 0.201 45.350 45.100 0.082 0.000 0.682 130 G HN 0.549 nan 8.290 nan 0.000 0.522 131 D N 0.760 121.227 120.400 0.111 0.000 2.531 131 D HA 0.334 4.973 4.640 -0.002 0.000 0.239 131 D C 0.314 176.665 176.300 0.086 0.000 1.144 131 D CA 0.353 54.422 54.000 0.115 0.000 0.869 131 D CB 0.664 41.581 40.800 0.196 0.000 1.160 131 D HN 0.172 nan 8.370 nan 0.000 0.484 132 D N 2.847 123.278 120.400 0.051 0.000 2.483 132 D HA 0.030 4.669 4.640 -0.002 0.000 0.220 132 D C 1.278 177.584 176.300 0.011 0.000 1.173 132 D CA -0.481 53.538 54.000 0.033 0.000 0.964 132 D CB 0.353 41.164 40.800 0.019 0.000 1.046 132 D HN 0.135 nan 8.370 nan 0.000 0.517 133 V N 1.508 121.431 119.914 0.015 0.000 2.237 133 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 133 V C 1.555 177.638 176.094 -0.017 0.000 1.046 133 V CA 1.470 63.758 62.300 -0.020 0.000 1.007 133 V CB -0.761 31.061 31.823 -0.003 0.000 0.638 133 V HN 0.244 nan 8.190 nan 0.000 0.445 134 D N 1.916 122.313 120.400 -0.005 0.000 2.154 134 D HA -0.230 4.409 4.640 -0.002 0.000 0.190 134 D C 2.165 178.464 176.300 -0.000 0.000 1.003 134 D CA 2.531 56.527 54.000 -0.007 0.000 0.849 134 D CB -0.684 40.116 40.800 0.001 0.000 0.942 134 D HN 0.628 nan 8.370 nan 0.000 0.446 135 A N 0.213 123.036 122.820 0.004 0.000 1.897 135 A HA -0.059 4.260 4.320 -0.002 0.000 0.215 135 A C 2.438 180.034 177.584 0.021 0.000 1.181 135 A CA 1.011 53.052 52.037 0.006 0.000 0.620 135 A CB -0.642 18.357 19.000 -0.002 0.000 0.821 135 A HN 0.153 nan 8.150 nan 0.000 0.443 136 V N -0.812 119.116 119.914 0.023 0.000 2.469 136 V HA -0.318 3.801 4.120 -0.002 0.000 0.251 136 V C 2.550 178.720 176.094 0.127 0.000 1.064 136 V CA 1.930 64.277 62.300 0.077 0.000 1.066 136 V CB -1.158 30.686 31.823 0.035 0.000 0.667 136 V HN 0.715 nan 8.190 nan 0.000 0.461 137 C N -0.723 118.607 119.300 0.049 0.000 2.489 137 C HA -0.079 4.380 4.460 -0.002 0.000 0.279 137 C C 2.824 177.844 174.990 0.050 0.000 1.266 137 C CA 0.934 59.970 59.018 0.029 0.000 1.707 137 C CB -0.696 27.033 27.740 -0.017 0.000 2.059 137 C HN 0.526 nan 8.230 nan 0.000 0.481 138 K N 1.392 121.814 120.400 0.038 0.000 2.032 138 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 138 K C 2.116 178.750 176.600 0.057 0.000 1.048 138 K CA 1.820 58.126 56.287 0.033 0.000 0.927 138 K CB -0.460 32.050 32.500 0.017 0.000 0.712 138 K HN 0.400 nan 8.250 nan 0.000 0.441 139 A N 1.074 123.950 122.820 0.093 0.000 1.917 139 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 139 A C 2.336 180.046 177.584 0.210 0.000 1.182 139 A CA 2.329 54.452 52.037 0.144 0.000 0.633 139 A CB -0.690 18.411 19.000 0.169 0.000 0.819 139 A HN 0.500 nan 8.150 nan 0.000 0.448 140 A N -0.474 122.497 122.820 0.251 0.000 1.897 140 A HA 0.281 4.600 4.320 -0.002 0.000 0.215 140 A C 2.509 180.196 177.584 0.172 0.000 1.181 140 A CA 1.827 53.987 52.037 0.206 0.000 0.620 140 A CB -1.115 17.951 19.000 0.111 0.000 0.821 140 A HN 1.089 nan 8.150 nan 0.000 0.443 141 A N 0.394 123.266 122.820 0.087 0.000 1.852 141 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 141 A C 1.895 179.489 177.584 0.016 0.000 1.215 141 A CA 1.996 54.062 52.037 0.048 0.000 0.641 141 A CB -0.969 18.045 19.000 0.022 0.000 0.838 141 A HN 0.624 nan 8.150 nan 0.000 0.450 142 E N -0.788 119.402 120.200 -0.015 0.000 2.070 142 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 142 E C 2.290 178.805 176.600 -0.142 0.000 1.004 142 E CA 1.359 57.726 56.400 -0.054 0.000 0.805 142 E CB -0.282 29.392 29.700 -0.044 0.000 0.744 142 E HN 0.498 nan 8.360 nan 0.000 0.451 143 R N -0.509 119.810 120.500 -0.302 0.000 2.152 143 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 143 R C 1.595 177.533 176.300 -0.603 0.000 1.117 143 R CA 1.102 56.855 56.100 -0.580 0.000 0.981 143 R CB 0.007 29.705 30.300 -1.003 0.000 0.870 143 R HN 0.270 nan 8.270 nan 0.000 0.451 144 F N -2.365 117.556 119.950 -0.048 0.000 2.778 144 F HA 0.292 4.818 4.527 -0.002 0.000 0.314 144 F C 1.411 177.175 175.800 -0.061 0.000 1.073 144 F CA 0.201 58.157 58.000 -0.074 0.000 1.218 144 F CB 0.911 39.830 39.000 -0.135 0.000 1.037 144 F HN 0.094 nan 8.300 nan 0.000 0.594 145 G N 1.145 110.000 108.800 0.091 0.000 2.157 145 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 145 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 145 G C -0.002 174.911 174.900 0.022 0.000 0.979 145 G CA 0.234 45.358 45.100 0.039 0.000 0.650 145 G HN 0.221 nan 8.290 nan 0.000 0.529 146 T N 2.448 117.016 114.554 0.023 0.000 2.779 146 T HA 0.551 4.900 4.350 -0.002 0.000 0.280 146 T C -2.496 172.168 174.700 -0.059 0.000 0.987 146 T CA -1.076 60.998 62.100 -0.042 0.000 0.966 146 T CB 2.308 71.136 68.868 -0.067 0.000 0.933 146 T HN 0.010 nan 8.240 nan 0.000 0.442 147 P HA 0.123 nan 4.420 nan 0.000 0.260 147 P C -0.935 176.303 177.300 -0.103 0.000 1.185 147 P CA -0.050 62.995 63.100 -0.091 0.000 0.763 147 P CB 0.231 31.850 31.700 -0.135 0.000 0.776 148 V N 6.080 125.964 119.914 -0.050 0.000 2.409 148 V HA 0.318 4.437 4.120 -0.002 0.000 0.291 148 V C 0.221 176.277 176.094 -0.063 0.000 1.020 148 V CA -0.552 61.724 62.300 -0.040 0.000 0.848 148 V CB 1.376 33.182 31.823 -0.028 0.000 0.990 148 V HN 0.286 nan 8.190 nan 0.000 0.430 149 I N 8.093 128.598 120.570 -0.110 0.000 2.377 149 I HA 0.563 4.732 4.170 -0.002 0.000 0.293 149 I C -2.351 173.584 176.117 -0.304 0.000 0.987 149 I CA -2.524 58.605 61.300 -0.285 0.000 1.185 149 I CB 2.093 39.672 38.000 -0.701 0.000 1.341 149 I HN 0.433 nan 8.210 nan 0.000 0.455 150 P HA 0.347 nan 4.420 nan 0.000 0.304 150 P C -1.124 176.045 177.300 -0.218 0.000 1.360 150 P CA -0.559 62.428 63.100 -0.189 0.000 0.869 150 P CB 1.589 33.228 31.700 -0.101 0.000 0.988 151 V N 3.209 122.974 119.914 -0.248 0.000 2.328 151 V HA 0.234 4.353 4.120 -0.002 0.000 0.278 151 V C 0.177 176.230 176.094 -0.068 0.000 1.021 151 V CA -0.248 61.943 62.300 -0.182 0.000 0.838 151 V CB 1.034 32.712 31.823 -0.241 0.000 0.999 151 V HN 0.448 nan 8.190 nan 0.000 0.447 152 D N 4.121 124.480 120.400 -0.069 0.000 2.456 152 D HA 0.427 5.066 4.640 -0.002 0.000 0.219 152 D C 0.316 176.458 176.300 -0.262 0.000 1.126 152 D CA 0.058 54.012 54.000 -0.076 0.000 0.890 152 D CB 0.927 41.726 40.800 -0.002 0.000 1.025 152 D HN 0.675 nan 8.370 nan 0.000 0.511 153 S N 1.968 117.466 115.700 -0.337 0.000 2.630 153 S HA 0.482 4.951 4.470 -0.002 0.000 0.173 153 S C 0.212 174.539 174.600 -0.456 0.000 1.048 153 S CA -0.683 57.136 58.200 -0.635 0.000 1.172 153 S CB -0.123 62.920 63.200 -0.262 0.000 1.638 153 S HN 0.428 nan 8.310 nan 0.000 0.429 154 A N 1.036 123.558 122.820 -0.498 0.000 2.613 154 A HA 0.505 4.824 4.320 -0.002 0.000 0.230 154 A C 1.693 179.179 177.584 -0.163 0.000 1.051 154 A CA 0.466 52.354 52.037 -0.248 0.000 0.754 154 A CB -0.602 18.253 19.000 -0.241 0.000 0.979 154 A HN 1.347 nan 8.150 nan 0.000 0.510 155 G N 1.520 110.242 108.800 -0.130 0.000 2.513 155 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.219 155 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.219 155 G C 1.033 176.022 174.900 0.149 0.000 1.160 155 G CA 1.650 46.767 45.100 0.029 0.000 0.767 155 G HN 1.224 nan 8.290 nan 0.000 0.571 156 F N -0.184 119.914 119.950 0.247 0.000 2.641 156 F HA 0.209 4.735 4.527 -0.002 0.000 0.298 156 F C 1.913 177.828 175.800 0.190 0.000 1.146 156 F CA -0.770 57.331 58.000 0.169 0.000 1.464 156 F CB -1.058 37.991 39.000 0.082 0.000 1.101 156 F HN 0.138 nan 8.300 nan 0.000 0.585 157 Y N 1.732 122.225 120.300 0.322 0.000 2.256 157 Y HA 0.254 4.803 4.550 -0.002 0.000 0.288 157 Y C 1.921 177.919 175.900 0.164 0.000 1.155 157 Y CA 0.428 58.677 58.100 0.248 0.000 1.203 157 Y CB -0.969 37.575 38.460 0.139 0.000 0.980 157 Y HN 0.337 nan 8.280 nan 0.000 0.530 158 G N -1.612 107.372 108.800 0.306 0.000 2.513 158 G HA2 0.243 4.202 3.960 -0.002 0.000 0.182 158 G HA3 0.243 4.202 3.960 -0.002 0.000 0.182 158 G C -0.580 174.406 174.900 0.144 0.000 1.190 158 G CA -0.346 44.869 45.100 0.191 0.000 0.987 158 G HN 0.129 nan 8.290 nan 0.000 0.479 159 T N -0.283 114.335 114.554 0.107 0.000 2.849 159 T HA 0.489 4.838 4.350 -0.002 0.000 0.276 159 T C 1.262 175.999 174.700 0.061 0.000 0.971 159 T CA 0.062 62.210 62.100 0.080 0.000 0.949 159 T CB 1.541 70.448 68.868 0.066 0.000 1.093 159 T HN 0.475 nan 8.240 nan 0.000 0.545 160 K N 0.829 121.255 120.400 0.042 0.000 2.020 160 K HA -0.160 4.159 4.320 -0.002 0.000 0.212 160 K C 2.148 178.755 176.600 0.013 0.000 1.050 160 K CA 1.479 57.775 56.287 0.014 0.000 0.929 160 K CB -0.705 31.796 32.500 0.001 0.000 0.714 160 K HN 0.513 nan 8.250 nan 0.000 0.443 161 N N 1.676 120.391 118.700 0.025 0.000 2.049 161 N HA -0.215 4.524 4.740 -0.002 0.000 0.198 161 N C 1.807 177.334 175.510 0.028 0.000 1.030 161 N CA 1.047 54.113 53.050 0.027 0.000 0.870 161 N CB -0.461 38.047 38.487 0.034 0.000 1.045 161 N HN 0.149 nan 8.380 nan 0.000 0.434 162 L N 1.387 122.634 121.223 0.041 0.000 2.043 162 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 162 L C 2.127 179.011 176.870 0.024 0.000 1.075 162 L CA 2.071 56.939 54.840 0.047 0.000 0.752 162 L CB -1.408 40.699 42.059 0.081 0.000 0.891 162 L HN 0.146 nan 8.230 nan 0.000 0.432 163 G N -0.846 107.961 108.800 0.010 0.000 2.422 163 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 163 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 163 G C 1.352 176.247 174.900 -0.007 0.000 1.140 163 G CA 0.763 45.854 45.100 -0.016 0.000 0.775 163 G HN 0.443 nan 8.290 nan 0.000 0.545 164 N N -0.055 118.645 118.700 0.001 0.000 2.120 164 N HA -0.073 4.666 4.740 -0.002 0.000 0.188 164 N C 2.183 177.705 175.510 0.020 0.000 1.024 164 N CA 1.134 54.194 53.050 0.017 0.000 0.852 164 N CB -0.156 38.345 38.487 0.024 0.000 1.003 164 N HN 0.297 nan 8.380 nan 0.000 0.424 165 R N 0.487 120.995 120.500 0.013 0.000 2.092 165 R HA 0.077 4.416 4.340 -0.002 0.000 0.231 165 R C 1.806 178.107 176.300 0.002 0.000 1.119 165 R CA 0.962 57.065 56.100 0.005 0.000 0.970 165 R CB -0.166 30.141 30.300 0.011 0.000 0.864 165 R HN 0.251 nan 8.270 nan 0.000 0.440 166 I N 0.688 121.258 120.570 -0.000 0.000 2.614 166 I HA -0.182 3.987 4.170 -0.002 0.000 0.258 166 I C 2.255 178.364 176.117 -0.012 0.000 1.189 166 I CA 0.981 62.273 61.300 -0.014 0.000 1.462 166 I CB -0.386 37.586 38.000 -0.046 0.000 1.092 166 I HN 0.332 nan 8.210 nan 0.000 0.442 167 A N 1.053 123.879 122.820 0.009 0.000 1.897 167 A HA -0.026 4.293 4.320 -0.002 0.000 0.215 167 A C 2.455 180.046 177.584 0.012 0.000 1.181 167 A CA 1.539 53.593 52.037 0.029 0.000 0.620 167 A CB -1.183 17.864 19.000 0.078 0.000 0.821 167 A HN 0.408 nan 8.150 nan 0.000 0.443 168 G N 0.025 108.828 108.800 0.006 0.000 2.459 168 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 168 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 168 G C 1.439 176.324 174.900 -0.024 0.000 1.183 168 G CA 1.297 46.388 45.100 -0.014 0.000 0.776 168 G HN 0.710 nan 8.290 nan 0.000 0.552 169 E N 0.758 120.945 120.200 -0.022 0.000 2.068 169 E HA -0.224 4.125 4.350 -0.002 0.000 0.207 169 E C 2.677 179.259 176.600 -0.031 0.000 1.032 169 E CA 1.789 58.175 56.400 -0.023 0.000 0.839 169 E CB -0.511 29.180 29.700 -0.014 0.000 0.758 169 E HN 0.320 nan 8.360 nan 0.000 0.457 170 A N 0.724 123.515 122.820 -0.048 0.000 1.978 170 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 170 A C 2.114 179.661 177.584 -0.063 0.000 1.170 170 A CA 1.825 53.813 52.037 -0.081 0.000 0.636 170 A CB -0.461 18.451 19.000 -0.147 0.000 0.810 170 A HN 0.385 nan 8.150 nan 0.000 0.448 171 M N 0.163 119.742 119.600 -0.034 0.000 2.700 171 M HA -0.043 4.436 4.480 -0.002 0.000 0.249 171 M C 1.772 178.060 176.300 -0.020 0.000 1.082 171 M CA 0.569 55.872 55.300 0.005 0.000 1.077 171 M CB -1.258 31.348 32.600 0.010 0.000 1.477 171 M HN 0.604 nan 8.290 nan 0.000 0.529 172 L N 0.563 121.774 121.223 -0.019 0.000 2.093 172 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 172 L C 1.677 178.545 176.870 -0.002 0.000 1.085 172 L CA 1.781 56.614 54.840 -0.012 0.000 0.755 172 L CB -1.412 40.642 42.059 -0.009 0.000 0.904 172 L HN 0.350 nan 8.230 nan 0.000 0.435 173 K N -2.461 117.947 120.400 0.013 0.000 2.520 173 K HA 0.043 4.362 4.320 -0.002 0.000 0.205 173 K C 0.975 177.650 176.600 0.125 0.000 1.035 173 K CA 0.451 56.760 56.287 0.037 0.000 1.188 173 K CB -0.399 32.108 32.500 0.012 0.000 0.894 173 K HN 0.606 nan 8.250 nan 0.000 0.497 174 Y N -1.568 118.691 120.300 -0.068 0.000 2.689 174 Y HA 0.071 4.620 4.550 -0.001 0.000 0.265 174 Y C 1.370 177.192 175.900 -0.130 0.000 1.175 174 Y CA -0.297 57.758 58.100 -0.075 0.000 1.120 174 Y CB 0.624 39.045 38.460 -0.065 0.000 1.356 174 Y HN -0.099 nan 8.280 nan 0.000 0.505 175 V N 3.691 123.340 119.914 -0.442 0.000 2.252 175 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 175 V C 1.226 177.057 176.094 -0.437 0.000 1.056 175 V CA 1.807 63.818 62.300 -0.481 0.000 1.022 175 V CB -0.940 30.731 31.823 -0.254 0.000 0.641 175 V HN 0.417 nan 8.190 nan 0.000 0.445 176 I N 1.108 121.528 120.570 -0.251 0.000 3.298 176 I HA -0.035 4.134 4.170 -0.002 0.000 0.327 176 I C 1.104 176.933 176.117 -0.479 0.000 1.247 176 I CA 0.499 61.661 61.300 -0.230 0.000 1.416 176 I CB -1.006 36.957 38.000 -0.062 0.000 1.360 176 I HN 0.224 nan 8.210 nan 0.000 0.507 177 G N 4.945 113.073 108.800 -1.120 0.000 2.498 177 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.295 177 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.295 177 G C 1.083 175.800 174.900 -0.304 0.000 0.657 177 G CA 0.292 44.712 45.100 -1.134 0.000 1.702 177 G HN 0.993 nan 8.290 nan 0.000 0.369 178 T N -0.889 113.547 114.554 -0.197 0.000 3.129 178 T HA 0.221 4.570 4.350 -0.002 0.000 0.251 178 T C 0.904 175.619 174.700 0.024 0.000 1.117 178 T CA 0.111 62.196 62.100 -0.025 0.000 1.034 178 T CB 0.594 69.511 68.868 0.081 0.000 0.968 178 T HN 0.536 nan 8.240 nan 0.000 0.526 179 R N 0.260 120.762 120.500 0.003 0.000 2.634 179 R HA 0.307 4.646 4.340 -0.002 0.000 0.263 179 R C -1.750 174.615 176.300 0.110 0.000 1.060 179 R CA -0.554 55.582 56.100 0.059 0.000 0.898 179 R CB 1.383 31.719 30.300 0.061 0.000 1.253 179 R HN -0.002 nan 8.270 nan 0.000 0.461 180 E N 2.822 123.069 120.200 0.078 0.000 2.277 180 E HA 0.310 4.659 4.350 -0.002 0.000 0.274 180 E C -2.340 174.254 176.600 -0.011 0.000 1.022 180 E CA -2.116 54.306 56.400 0.035 0.000 0.853 180 E CB 1.108 30.821 29.700 0.021 0.000 1.086 180 E HN 0.380 nan 8.360 nan 0.000 0.397 181 P HA -0.090 nan 4.420 nan 0.000 0.260 181 P C -0.331 176.949 177.300 -0.033 0.000 1.172 181 P CA 0.362 63.424 63.100 -0.063 0.000 0.760 181 P CB 0.343 31.985 31.700 -0.098 0.000 0.773 182 D N 4.053 124.441 120.400 -0.020 0.000 2.461 182 D HA -0.020 4.619 4.640 -0.002 0.000 0.231 182 D C -1.965 174.323 176.300 -0.021 0.000 1.208 182 D CA -0.220 53.773 54.000 -0.012 0.000 0.879 182 D CB -0.422 40.373 40.800 -0.007 0.000 1.220 182 D HN 0.238 nan 8.370 nan 0.000 0.480 183 P HA 0.159 nan 4.420 nan 0.000 0.282 183 P C -0.703 176.584 177.300 -0.021 0.000 1.262 183 P CA -0.498 62.590 63.100 -0.020 0.000 0.773 183 P CB 0.400 32.091 31.700 -0.014 0.000 0.879 184 L N 4.523 125.730 121.223 -0.027 0.000 2.543 184 L HA 0.188 4.527 4.340 -0.002 0.000 0.285 184 L C -1.795 175.061 176.870 -0.023 0.000 1.236 184 L CA -1.262 53.562 54.840 -0.027 0.000 0.871 184 L CB -1.497 40.542 42.059 -0.033 0.000 1.121 184 L HN 0.304 nan 8.230 nan 0.000 0.501 185 P HA 0.005 nan 4.420 nan 0.000 0.268 185 P C 0.877 178.165 177.300 -0.020 0.000 1.208 185 P CA -0.402 62.686 63.100 -0.019 0.000 0.777 185 P CB 0.537 32.224 31.700 -0.022 0.000 0.875 186 V N -0.205 119.699 119.914 -0.017 0.000 3.330 186 V HA -0.090 4.029 4.120 -0.002 0.000 0.273 186 V C 1.948 178.031 176.094 -0.018 0.000 1.179 186 V CA 1.622 63.913 62.300 -0.016 0.000 1.174 186 V CB -1.885 29.930 31.823 -0.013 0.000 0.794 186 V HN 0.688 nan 8.190 nan 0.000 0.527 187 G N 0.444 109.232 108.800 -0.021 0.000 2.639 187 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 187 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 187 G C 0.797 175.683 174.900 -0.022 0.000 1.267 187 G CA 1.743 46.830 45.100 -0.023 0.000 0.801 187 G HN 1.547 nan 8.290 nan 0.000 0.592 188 S N -0.549 115.136 115.700 -0.025 0.000 4.017 188 S HA -0.175 4.294 4.470 -0.002 0.000 0.565 188 S C -0.105 174.481 174.600 -0.024 0.000 0.723 188 S CA 0.834 59.019 58.200 -0.025 0.000 1.352 188 S CB -1.842 61.345 63.200 -0.022 0.000 0.795 188 S HN 0.728 nan 8.310 nan 0.000 0.742 189 E N 1.945 122.130 120.200 -0.025 0.000 2.498 189 E HA 0.090 4.439 4.350 -0.002 0.000 0.252 189 E C 1.173 177.761 176.600 -0.021 0.000 1.025 189 E CA -0.132 56.254 56.400 -0.022 0.000 0.938 189 E CB 0.434 30.120 29.700 -0.023 0.000 0.947 189 E HN 0.503 nan 8.360 nan 0.000 0.478 190 R N 4.359 124.849 120.500 -0.017 0.000 2.960 190 R HA -0.067 4.272 4.340 -0.002 0.000 0.130 190 R C -1.341 174.951 176.300 -0.014 0.000 0.608 190 R CA 0.320 56.410 56.100 -0.016 0.000 1.615 190 R CB -0.726 29.567 30.300 -0.013 0.000 0.510 190 R HN 0.512 nan 8.270 nan 0.000 0.587 191 P HA -0.221 nan 4.420 nan 0.000 0.221 191 P C -0.117 177.181 177.300 -0.004 0.000 1.147 191 P CA 1.783 64.879 63.100 -0.007 0.000 0.807 191 P CB -0.595 31.103 31.700 -0.005 0.000 0.742 192 G N -0.717 108.079 108.800 -0.006 0.000 2.389 192 G HA2 0.459 4.418 3.960 -0.002 0.000 0.328 192 G HA3 0.459 4.418 3.960 -0.002 0.000 0.328 192 G C -0.218 174.676 174.900 -0.010 0.000 1.133 192 G CA -0.636 44.465 45.100 0.002 0.000 0.891 192 G HN -0.131 nan 8.290 nan 0.000 0.485 193 I N 1.921 122.492 120.570 0.002 0.000 2.382 193 I HA 0.086 4.255 4.170 -0.002 0.000 0.297 193 I C 2.044 178.106 176.117 -0.092 0.000 1.172 193 I CA -0.357 60.900 61.300 -0.071 0.000 1.825 193 I CB -0.142 37.792 38.000 -0.110 0.000 1.509 193 I HN 0.660 nan 8.210 nan 0.000 0.842 194 R N 1.886 122.348 120.500 -0.064 0.000 2.316 194 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 194 R C 0.410 176.662 176.300 -0.080 0.000 1.137 194 R CA 0.744 56.813 56.100 -0.050 0.000 1.012 194 R CB -0.786 29.488 30.300 -0.044 0.000 0.859 194 R HN 0.385 nan 8.270 nan 0.000 0.474 195 V N 2.081 121.899 119.914 -0.161 0.000 3.067 195 V HA 0.092 4.211 4.120 -0.002 0.000 0.388 195 V C -0.256 175.642 176.094 -0.325 0.000 1.330 195 V CA -0.203 61.979 62.300 -0.197 0.000 1.501 195 V CB -0.944 30.760 31.823 -0.197 0.000 1.382 195 V HN 0.253 nan 8.190 nan 0.000 0.532 196 H N 1.701 120.750 119.070 -0.035 0.000 2.673 196 H HA 0.438 4.993 4.556 -0.001 0.000 0.293 196 H C -0.629 174.672 175.328 -0.045 0.000 1.065 196 H CA -0.716 55.311 56.048 -0.034 0.000 1.236 196 H CB 1.219 30.957 29.762 -0.040 0.000 1.389 196 H HN 0.414 nan 8.280 nan 0.000 0.481 197 D N 2.986 123.440 120.400 0.089 0.000 2.210 197 D HA 0.316 4.955 4.640 -0.002 0.000 0.249 197 D C 0.645 176.985 176.300 0.066 0.000 1.062 197 D CA -0.347 53.677 54.000 0.039 0.000 0.891 197 D CB 2.419 43.218 40.800 -0.002 0.000 1.186 197 D HN 0.306 nan 8.370 nan 0.000 0.432 198 V N -0.791 119.156 119.914 0.056 0.000 3.188 198 V HA 0.613 4.732 4.120 -0.002 0.000 0.305 198 V C -0.966 175.195 176.094 0.110 0.000 1.232 198 V CA -1.079 61.301 62.300 0.132 0.000 1.043 198 V CB 2.049 33.951 31.823 0.131 0.000 1.068 198 V HN 0.470 nan 8.190 nan 0.000 0.439 199 N N 1.227 120.012 118.700 0.141 0.000 2.292 199 N HA 0.709 5.448 4.740 -0.002 0.000 0.303 199 N C -1.687 173.880 175.510 0.095 0.000 1.140 199 N CA -0.845 52.248 53.050 0.073 0.000 0.788 199 N CB 2.002 40.488 38.487 -0.002 0.000 1.361 199 N HN 0.544 nan 8.380 nan 0.000 0.489 200 L N 2.808 124.044 121.223 0.022 0.000 2.295 200 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 200 L C -0.632 176.152 176.870 -0.143 0.000 1.018 200 L CA -0.351 54.476 54.840 -0.022 0.000 0.841 200 L CB 0.604 42.635 42.059 -0.047 0.000 1.218 200 L HN 0.544 nan 8.230 nan 0.000 0.424 201 I N 2.946 123.424 120.570 -0.153 0.000 2.304 201 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 201 I C 1.082 177.074 176.117 -0.207 0.000 1.018 201 I CA 0.199 61.384 61.300 -0.191 0.000 1.260 201 I CB 1.371 39.260 38.000 -0.184 0.000 1.390 201 I HN 0.833 nan 8.210 nan 0.000 0.475 202 G N 3.736 112.343 108.800 -0.322 0.000 2.159 202 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.227 202 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.227 202 G C 0.065 174.719 174.900 -0.409 0.000 0.986 202 G CA -0.587 44.308 45.100 -0.342 0.000 0.651 202 G HN 0.506 nan 8.290 nan 0.000 0.523 203 E N 0.173 120.105 120.200 -0.447 0.000 2.194 203 E HA 0.568 4.917 4.350 -0.002 0.000 0.284 203 E C -0.040 176.252 176.600 -0.514 0.000 1.035 203 E CA -0.941 55.250 56.400 -0.348 0.000 0.836 203 E CB 0.290 29.736 29.700 -0.423 0.000 1.070 203 E HN 0.340 nan 8.360 nan 0.000 0.401 204 Y N 2.899 123.147 120.300 -0.087 0.000 2.607 204 Y HA 0.105 4.654 4.550 -0.001 0.000 0.266 204 Y C 0.868 176.724 175.900 -0.072 0.000 1.178 204 Y CA -0.272 57.777 58.100 -0.084 0.000 1.226 204 Y CB -0.270 38.162 38.460 -0.047 0.000 1.144 204 Y HN 0.552 nan 8.280 nan 0.000 0.528 205 N N 1.829 120.544 118.700 0.025 0.000 2.702 205 N HA -0.229 4.510 4.740 -0.002 0.000 0.255 205 N C -0.578 174.962 175.510 0.049 0.000 0.983 205 N CA 0.489 53.595 53.050 0.092 0.000 0.768 205 N CB -1.138 37.427 38.487 0.130 0.000 0.918 205 N HN 0.486 nan 8.380 nan 0.000 0.540 206 I N -3.053 117.560 120.570 0.071 0.000 2.441 206 I HA 0.417 4.586 4.170 -0.002 0.000 0.287 206 I C 1.486 177.570 176.117 -0.055 0.000 1.049 206 I CA -0.180 61.131 61.300 0.018 0.000 1.381 206 I CB 0.801 38.838 38.000 0.062 0.000 1.409 206 I HN 0.284 nan 8.210 nan 0.000 0.523 207 A N 4.480 127.218 122.820 -0.136 0.000 2.847 207 A HA -0.153 4.166 4.320 -0.002 0.000 0.263 207 A C 1.570 178.984 177.584 -0.283 0.000 1.391 207 A CA 1.130 53.030 52.037 -0.228 0.000 0.866 207 A CB -2.169 16.677 19.000 -0.256 0.000 1.057 207 A HN 2.371 nan 8.150 nan 0.000 0.673 208 G N -0.993 107.635 108.800 -0.287 0.000 2.180 208 G HA2 -0.394 3.566 3.960 -0.002 0.000 0.263 208 G HA3 -0.394 3.566 3.960 -0.002 0.000 0.263 208 G C 0.793 175.530 174.900 -0.272 0.000 0.989 208 G CA 1.604 46.425 45.100 -0.465 0.000 0.692 208 G HN 2.059 nan 8.290 nan 0.000 0.526 209 E N -0.538 119.599 120.200 -0.106 0.000 2.187 209 E HA -0.236 4.113 4.350 -0.002 0.000 0.199 209 E C 1.940 178.599 176.600 0.097 0.000 1.004 209 E CA 1.361 57.761 56.400 0.001 0.000 0.813 209 E CB -0.316 29.449 29.700 0.107 0.000 0.736 209 E HN 0.738 nan 8.360 nan 0.000 0.468 210 F N 0.217 120.167 119.950 0.000 0.000 2.216 210 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 210 F C 1.307 177.180 175.800 0.122 0.000 1.085 210 F CA 1.093 59.108 58.000 0.025 0.000 1.326 210 F CB -0.132 38.886 39.000 0.030 0.000 1.027 210 F HN 0.083 nan 8.300 nan 0.000 0.497 211 W N 0.215 121.400 121.300 -0.191 0.000 2.374 211 W HA -0.233 4.427 4.660 -0.001 0.000 0.268 211 W C 2.258 178.629 176.519 -0.247 0.000 1.199 211 W CA 1.197 58.387 57.345 -0.257 0.000 1.154 211 W CB -1.352 27.983 29.460 -0.209 0.000 1.135 211 W HN 0.229 nan 8.180 nan 0.000 0.580 212 H N -2.038 117.033 119.070 0.001 0.000 2.431 212 H HA 0.068 4.623 4.556 -0.002 0.000 0.295 212 H C 2.198 177.431 175.328 -0.159 0.000 1.038 212 H CA 1.504 57.528 56.048 -0.040 0.000 1.360 212 H CB -0.482 29.282 29.762 0.003 0.000 1.433 212 H HN -0.016 nan 8.280 nan 0.000 0.536 213 V N 0.779 120.556 119.914 -0.229 0.000 2.599 213 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 213 V C 2.498 178.281 176.094 -0.517 0.000 1.046 213 V CA 0.614 62.654 62.300 -0.434 0.000 1.065 213 V CB -0.453 30.913 31.823 -0.762 0.000 0.703 213 V HN 0.158 nan 8.190 nan 0.000 0.464 214 L N 1.468 122.219 121.223 -0.786 0.000 2.013 214 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 214 L C -0.155 176.536 176.870 -0.297 0.000 1.073 214 L CA 2.563 57.023 54.840 -0.633 0.000 0.753 214 L CB -1.812 39.850 42.059 -0.661 0.000 0.890 214 L HN 0.257 nan 8.230 nan 0.000 0.432 215 P HA -0.155 nan 4.420 nan 0.000 0.216 215 P C 1.895 179.150 177.300 -0.074 0.000 1.150 215 P CA 1.063 64.091 63.100 -0.119 0.000 0.837 215 P CB -0.036 31.621 31.700 -0.070 0.000 0.786 216 L N -1.274 119.916 121.223 -0.056 0.000 2.017 216 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 216 L C 2.494 179.357 176.870 -0.012 0.000 1.073 216 L CA 1.711 56.557 54.840 0.010 0.000 0.745 216 L CB -2.027 40.087 42.059 0.093 0.000 0.894 216 L HN -0.008 nan 8.230 nan 0.000 0.432 217 L N -0.651 120.538 121.223 -0.057 0.000 1.971 217 L HA -0.280 4.059 4.340 -0.002 0.000 0.215 217 L C 2.357 179.185 176.870 -0.071 0.000 1.072 217 L CA 1.585 56.383 54.840 -0.069 0.000 0.758 217 L CB -0.892 41.116 42.059 -0.086 0.000 0.889 217 L HN 0.222 nan 8.230 nan 0.000 0.433 218 D N -0.100 120.252 120.400 -0.080 0.000 2.157 218 D HA -0.265 4.374 4.640 -0.002 0.000 0.191 218 D C 2.071 178.343 176.300 -0.046 0.000 1.004 218 D CA 1.589 55.549 54.000 -0.066 0.000 0.854 218 D CB -0.134 40.617 40.800 -0.081 0.000 0.936 218 D HN 0.377 nan 8.370 nan 0.000 0.446 219 E N -0.366 119.812 120.200 -0.038 0.000 2.085 219 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 219 E C 1.551 178.143 176.600 -0.014 0.000 0.994 219 E CA 0.663 57.050 56.400 -0.021 0.000 0.801 219 E CB 0.040 29.734 29.700 -0.011 0.000 0.743 219 E HN 0.111 nan 8.360 nan 0.000 0.453 220 L N 0.063 121.278 121.223 -0.014 0.000 2.552 220 L HA 0.096 4.435 4.340 -0.002 0.000 0.227 220 L C 1.544 178.410 176.870 -0.008 0.000 1.146 220 L CA 1.474 56.309 54.840 -0.009 0.000 0.858 220 L CB -0.892 41.158 42.059 -0.014 0.000 0.969 220 L HN 0.412 nan 8.230 nan 0.000 0.451 221 G N 0.252 109.042 108.800 -0.017 0.000 2.198 221 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 221 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 221 G C 0.219 175.118 174.900 -0.002 0.000 1.042 221 G CA -0.018 45.078 45.100 -0.007 0.000 0.791 221 G HN 0.303 nan 8.290 nan 0.000 0.502 222 L N 0.423 121.615 121.223 -0.052 0.000 2.255 222 L HA 0.434 4.773 4.340 -0.002 0.000 0.289 222 L C 1.089 177.917 176.870 -0.069 0.000 1.046 222 L CA -0.807 53.978 54.840 -0.092 0.000 0.816 222 L CB 1.201 43.102 42.059 -0.263 0.000 1.197 222 L HN 0.272 nan 8.230 nan 0.000 0.427 223 R N 3.078 123.557 120.500 -0.035 0.000 2.267 223 R HA 0.379 4.718 4.340 -0.002 0.000 0.319 223 R C -0.972 175.321 176.300 -0.012 0.000 1.067 223 R CA -0.506 55.579 56.100 -0.025 0.000 0.936 223 R CB 1.110 31.397 30.300 -0.021 0.000 1.006 223 R HN 0.394 nan 8.270 nan 0.000 0.452 224 V N 7.508 127.428 119.914 0.010 0.000 2.432 224 V HA 0.055 4.174 4.120 -0.002 0.000 0.271 224 V C 1.488 177.594 176.094 0.019 0.000 1.046 224 V CA -0.201 62.123 62.300 0.040 0.000 0.945 224 V CB 1.360 33.246 31.823 0.105 0.000 0.992 224 V HN 0.889 nan 8.190 nan 0.000 0.471 225 L N 3.426 124.651 121.223 0.003 0.000 2.072 225 L HA 0.063 4.402 4.340 -0.002 0.000 0.205 225 L C 0.944 177.800 176.870 -0.023 0.000 1.079 225 L CA 1.249 56.077 54.840 -0.021 0.000 0.752 225 L CB 0.115 42.148 42.059 -0.044 0.000 0.906 225 L HN 0.714 nan 8.230 nan 0.000 0.436 226 C N -0.705 118.579 119.300 -0.026 0.000 2.931 226 C HA 0.355 4.814 4.460 -0.002 0.000 0.370 226 C C 0.038 174.983 174.990 -0.075 0.000 1.071 226 C CA -0.654 58.337 59.018 -0.045 0.000 1.266 226 C CB 1.346 29.046 27.740 -0.066 0.000 1.691 226 C HN 0.141 nan 8.230 nan 0.000 0.511 227 T N 6.098 120.581 114.554 -0.118 0.000 2.794 227 T HA 0.229 4.578 4.350 -0.002 0.000 0.304 227 T C 0.093 174.634 174.700 -0.264 0.000 0.973 227 T CA -0.028 61.913 62.100 -0.265 0.000 0.972 227 T CB 0.226 68.812 68.868 -0.469 0.000 0.952 227 T HN 0.617 nan 8.240 nan 0.000 0.509 228 L N 4.645 125.713 121.223 -0.258 0.000 2.699 228 L HA 0.359 4.698 4.340 -0.002 0.000 0.283 228 L C 0.793 177.456 176.870 -0.346 0.000 1.166 228 L CA 0.466 55.170 54.840 -0.227 0.000 1.043 228 L CB -1.717 40.227 42.059 -0.192 0.000 1.369 228 L HN 0.869 nan 8.230 nan 0.000 0.462 229 A N 3.192 125.886 122.820 -0.209 0.000 3.201 229 A HA 0.192 4.511 4.320 -0.002 0.000 0.268 229 A C 0.495 177.963 177.584 -0.194 0.000 1.372 229 A CA 0.391 52.351 52.037 -0.129 0.000 0.753 229 A CB -2.155 16.858 19.000 0.023 0.000 1.029 229 A HN 1.555 nan 8.150 nan 0.000 0.498 230 G N -0.130 108.556 108.800 -0.188 0.000 2.378 230 G HA2 0.629 4.588 3.960 -0.002 0.000 0.291 230 G HA3 0.629 4.588 3.960 -0.002 0.000 0.291 230 G C -0.155 174.701 174.900 -0.073 0.000 1.421 230 G CA 0.890 45.887 45.100 -0.172 0.000 1.154 230 G HN 1.555 nan 8.290 nan 0.000 0.590 231 D N -0.087 120.314 120.400 0.002 0.000 2.983 231 D HA -0.153 4.486 4.640 -0.002 0.000 0.225 231 D C 0.929 177.262 176.300 0.055 0.000 1.174 231 D CA 1.552 55.599 54.000 0.079 0.000 0.831 231 D CB -0.958 39.967 40.800 0.209 0.000 1.104 231 D HN 1.037 nan 8.370 nan 0.000 0.421 232 A N 0.068 122.894 122.820 0.010 0.000 2.322 232 A HA 0.709 5.028 4.320 -0.002 0.000 0.269 232 A C 0.661 178.284 177.584 0.065 0.000 1.094 232 A CA -0.280 51.771 52.037 0.024 0.000 0.807 232 A CB 0.800 19.799 19.000 -0.002 0.000 1.047 232 A HN 0.212 nan 8.150 nan 0.000 0.487 233 R N 0.005 120.556 120.500 0.084 0.000 2.873 233 R HA 0.257 4.596 4.340 -0.002 0.000 0.264 233 R C 0.371 176.782 176.300 0.185 0.000 1.026 233 R CA -0.600 55.575 56.100 0.125 0.000 1.002 233 R CB 0.396 30.765 30.300 0.115 0.000 1.174 233 R HN 0.885 nan 8.270 nan 0.000 0.488 234 Y N 2.755 123.107 120.300 0.087 0.000 2.097 234 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 234 Y C 2.303 178.375 175.900 0.286 0.000 1.152 234 Y CA 2.232 60.440 58.100 0.180 0.000 1.136 234 Y CB 0.117 38.593 38.460 0.026 0.000 0.975 234 Y HN 0.554 nan 8.280 nan 0.000 0.498 235 R N 0.391 121.056 120.500 0.275 0.000 2.357 235 R HA -0.115 4.224 4.340 -0.002 0.000 0.202 235 R C 1.414 177.736 176.300 0.037 0.000 1.047 235 R CA 1.594 57.790 56.100 0.160 0.000 1.034 235 R CB -0.494 29.911 30.300 0.175 0.000 0.875 235 R HN 0.491 nan 8.270 nan 0.000 0.473 236 E N 0.570 120.785 120.200 0.025 0.000 2.250 236 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 236 E C 1.699 178.243 176.600 -0.093 0.000 0.986 236 E CA 0.597 56.987 56.400 -0.017 0.000 0.849 236 E CB 0.431 30.135 29.700 0.008 0.000 0.797 236 E HN 0.191 nan 8.360 nan 0.000 0.482 237 V N 1.387 121.212 119.914 -0.149 0.000 2.446 237 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 237 V C 2.116 177.882 176.094 -0.547 0.000 1.039 237 V CA 1.267 63.395 62.300 -0.288 0.000 1.045 237 V CB -0.589 31.117 31.823 -0.196 0.000 0.681 237 V HN 0.221 nan 8.190 nan 0.000 0.459 238 Q N 1.035 120.370 119.800 -0.775 0.000 2.207 238 Q HA -0.300 4.039 4.340 -0.002 0.000 0.215 238 Q C 1.920 177.765 176.000 -0.258 0.000 1.006 238 Q CA 2.285 57.712 55.803 -0.626 0.000 0.903 238 Q CB -0.786 27.799 28.738 -0.254 0.000 0.947 238 Q HN 0.788 nan 8.270 nan 0.000 0.414 239 T N -2.839 111.642 114.554 -0.121 0.000 3.278 239 T HA 0.268 4.617 4.350 -0.002 0.000 0.251 239 T C 1.193 175.884 174.700 -0.015 0.000 1.039 239 T CA -0.136 61.974 62.100 0.016 0.000 0.935 239 T CB -0.014 68.825 68.868 -0.048 0.000 1.034 239 T HN 0.128 nan 8.240 nan 0.000 0.575 240 M N 1.490 121.106 119.600 0.027 0.000 2.506 240 M HA 0.038 4.517 4.480 -0.002 0.000 0.260 240 M C 1.909 178.149 176.300 -0.099 0.000 1.104 240 M CA 0.720 55.980 55.300 -0.067 0.000 1.112 240 M CB -0.066 32.461 32.600 -0.121 0.000 1.401 240 M HN 0.516 nan 8.290 nan 0.000 0.473 241 H N -1.156 117.659 119.070 -0.426 0.000 2.547 241 H HA 0.115 4.671 4.556 -0.001 0.000 0.272 241 H C 1.279 176.372 175.328 -0.392 0.000 0.989 241 H CA 0.434 56.059 56.048 -0.705 0.000 1.214 241 H CB -0.497 28.422 29.762 -1.405 0.000 1.389 241 H HN 0.298 nan 8.280 nan 0.000 0.577 242 R N 0.916 121.052 120.500 -0.606 0.000 2.300 242 R HA 0.334 4.673 4.340 -0.002 0.000 0.199 242 R C 0.841 177.038 176.300 -0.171 0.000 0.920 242 R CA 0.410 56.273 56.100 -0.394 0.000 1.046 242 R CB 0.170 30.199 30.300 -0.451 0.000 0.984 242 R HN 0.262 nan 8.270 nan 0.000 0.493 243 A N 1.650 124.394 122.820 -0.127 0.000 2.583 243 A HA -0.110 4.209 4.320 -0.002 0.000 0.231 243 A C 0.835 178.435 177.584 0.027 0.000 1.065 243 A CA 0.422 52.445 52.037 -0.023 0.000 0.760 243 A CB 0.346 19.349 19.000 0.004 0.000 1.001 243 A HN 0.301 nan 8.150 nan 0.000 0.509 244 E N -0.434 119.816 120.200 0.083 0.000 2.290 244 E HA 0.219 4.568 4.350 -0.002 0.000 0.197 244 E C -0.686 176.009 176.600 0.159 0.000 0.948 244 E CA 0.459 56.929 56.400 0.117 0.000 0.895 244 E CB 0.609 30.398 29.700 0.148 0.000 0.865 244 E HN 0.389 nan 8.360 nan 0.000 0.486 245 V N 1.671 121.712 119.914 0.211 0.000 2.612 245 V HA 0.214 4.333 4.120 -0.002 0.000 0.301 245 V C -0.867 175.396 176.094 0.281 0.000 1.059 245 V CA -0.865 61.604 62.300 0.282 0.000 0.886 245 V CB 1.732 33.804 31.823 0.415 0.000 1.007 245 V HN 0.121 nan 8.190 nan 0.000 0.426 246 N N 3.702 122.524 118.700 0.203 0.000 2.508 246 N HA 0.711 5.450 4.740 -0.002 0.000 0.285 246 N C -0.619 174.842 175.510 -0.082 0.000 1.144 246 N CA -0.582 52.522 53.050 0.089 0.000 0.978 246 N CB 1.432 39.947 38.487 0.046 0.000 1.180 246 N HN 0.663 nan 8.380 nan 0.000 0.484 247 M N 2.701 122.139 119.600 -0.271 0.000 2.165 247 M HA 0.332 4.811 4.480 -0.002 0.000 0.283 247 M C -1.656 174.370 176.300 -0.456 0.000 0.978 247 M CA -0.711 54.128 55.300 -0.768 0.000 0.948 247 M CB 1.294 33.286 32.600 -1.012 0.000 1.599 247 M HN 0.346 nan 8.290 nan 0.000 0.450 248 M N 5.220 124.579 119.600 -0.402 0.000 2.193 248 M HA 0.226 4.705 4.480 -0.002 0.000 0.342 248 M C -0.748 175.450 176.300 -0.169 0.000 1.413 248 M CA -0.226 54.936 55.300 -0.230 0.000 1.191 248 M CB 0.089 32.598 32.600 -0.152 0.000 1.633 248 M HN 0.446 nan 8.290 nan 0.000 0.458 249 V N 4.373 124.221 119.914 -0.108 0.000 2.338 249 V HA 0.095 4.214 4.120 -0.002 0.000 0.255 249 V C 1.219 177.340 176.094 0.045 0.000 1.082 249 V CA -0.260 62.029 62.300 -0.018 0.000 0.951 249 V CB -0.465 31.382 31.823 0.040 0.000 1.102 249 V HN 1.149 nan 8.190 nan 0.000 0.489 250 C N 2.838 122.175 119.300 0.062 0.000 5.885 250 C HA -0.275 4.184 4.460 -0.002 0.000 0.328 250 C C 1.723 176.758 174.990 0.075 0.000 2.433 250 C CA 1.045 60.128 59.018 0.108 0.000 2.197 250 C CB -1.860 25.998 27.740 0.196 0.000 3.236 250 C HN 0.804 nan 8.230 nan 0.000 0.260 251 S N 1.669 117.418 115.700 0.082 0.000 3.074 251 S HA -0.001 4.468 4.470 -0.002 0.000 0.359 251 S C 0.797 175.408 174.600 0.018 0.000 1.207 251 S CA 0.797 59.035 58.200 0.063 0.000 1.061 251 S CB 0.184 63.431 63.200 0.079 0.000 0.769 251 S HN 0.604 nan 8.310 nan 0.000 0.512 252 K N 2.064 122.478 120.400 0.023 0.000 2.360 252 K HA 0.178 4.497 4.320 -0.002 0.000 0.196 252 K C 2.051 178.650 176.600 -0.002 0.000 1.049 252 K CA 0.417 56.707 56.287 0.005 0.000 1.049 252 K CB 0.151 32.662 32.500 0.019 0.000 0.881 252 K HN 0.625 nan 8.250 nan 0.000 0.542 253 A N 1.064 123.892 122.820 0.013 0.000 2.076 253 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 253 A C 1.743 179.322 177.584 -0.008 0.000 1.160 253 A CA 1.290 53.334 52.037 0.012 0.000 0.653 253 A CB -0.262 18.755 19.000 0.028 0.000 0.801 253 A HN 0.188 nan 8.150 nan 0.000 0.455 254 M N -0.949 118.632 119.600 -0.031 0.000 2.496 254 M HA 0.260 4.739 4.480 -0.002 0.000 0.330 254 M C 0.856 177.067 176.300 -0.148 0.000 1.133 254 M CA -0.040 55.218 55.300 -0.070 0.000 0.964 254 M CB 0.157 32.722 32.600 -0.059 0.000 1.401 254 M HN 0.298 nan 8.290 nan 0.000 0.520 255 L N 1.271 122.408 121.223 -0.143 0.000 2.103 255 L HA -0.314 4.025 4.340 -0.002 0.000 0.215 255 L C 2.076 178.773 176.870 -0.289 0.000 1.080 255 L CA 2.287 56.988 54.840 -0.232 0.000 0.764 255 L CB -0.809 41.193 42.059 -0.095 0.000 0.890 255 L HN 0.609 nan 8.230 nan 0.000 0.435 256 N N -0.555 118.046 118.700 -0.166 0.000 2.348 256 N HA -0.194 4.545 4.740 -0.002 0.000 0.185 256 N C 1.678 177.085 175.510 -0.171 0.000 1.019 256 N CA 1.340 54.307 53.050 -0.138 0.000 0.880 256 N CB -0.146 38.299 38.487 -0.070 0.000 0.965 256 N HN 0.340 nan 8.380 nan 0.000 0.437 257 V N -1.759 118.032 119.914 -0.205 0.000 2.500 257 V HA 0.293 4.412 4.120 -0.002 0.000 0.243 257 V C 2.429 178.353 176.094 -0.284 0.000 1.039 257 V CA 0.977 63.165 62.300 -0.187 0.000 1.053 257 V CB -0.981 30.761 31.823 -0.135 0.000 0.695 257 V HN 0.342 nan 8.190 nan 0.000 0.463 258 A N 1.639 124.166 122.820 -0.489 0.000 1.917 258 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 258 A C 2.505 179.617 177.584 -0.787 0.000 1.182 258 A CA 2.732 54.308 52.037 -0.768 0.000 0.633 258 A CB -0.819 17.301 19.000 -1.468 0.000 0.819 258 A HN 0.779 nan 8.150 nan 0.000 0.448 259 R N -0.420 119.582 120.500 -0.829 0.000 2.073 259 R HA -0.077 4.262 4.340 -0.002 0.000 0.229 259 R C 2.023 178.279 176.300 -0.073 0.000 1.120 259 R CA 1.738 57.621 56.100 -0.362 0.000 0.967 259 R CB -0.340 29.849 30.300 -0.184 0.000 0.862 259 R HN 0.440 nan 8.270 nan 0.000 0.436 260 K N 0.436 120.778 120.400 -0.098 0.000 2.097 260 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 260 K C 2.125 178.742 176.600 0.028 0.000 1.050 260 K CA 0.978 57.248 56.287 -0.029 0.000 0.938 260 K CB 0.011 32.490 32.500 -0.036 0.000 0.718 260 K HN 0.182 nan 8.250 nan 0.000 0.442 261 L N 1.087 122.339 121.223 0.048 0.000 2.056 261 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 261 L C 2.705 179.708 176.870 0.222 0.000 1.078 261 L CA 1.773 56.730 54.840 0.197 0.000 0.749 261 L CB -0.913 41.210 42.059 0.107 0.000 0.901 261 L HN 0.327 nan 8.230 nan 0.000 0.433 262 Q N 1.312 121.216 119.800 0.173 0.000 2.030 262 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 262 Q C 1.929 178.030 176.000 0.168 0.000 0.986 262 Q CA 2.551 58.502 55.803 0.247 0.000 0.843 262 Q CB -0.405 28.607 28.738 0.456 0.000 0.904 262 Q HN 0.642 nan 8.270 nan 0.000 0.420 263 E N -0.855 119.416 120.200 0.118 0.000 2.106 263 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 263 E C 1.538 178.123 176.600 -0.025 0.000 0.984 263 E CA 1.569 58.001 56.400 0.054 0.000 0.806 263 E CB -0.322 29.404 29.700 0.042 0.000 0.750 263 E HN 0.379 nan 8.360 nan 0.000 0.458 264 T N -0.677 113.822 114.554 -0.091 0.000 3.014 264 T HA 0.006 4.355 4.350 -0.002 0.000 0.263 264 T C 0.256 174.641 174.700 -0.525 0.000 1.078 264 T CA 0.865 62.752 62.100 -0.356 0.000 1.135 264 T CB -0.061 68.481 68.868 -0.544 0.000 0.895 264 T HN 0.333 nan 8.240 nan 0.000 0.480 265 Y N -0.749 119.583 120.300 0.054 0.000 2.563 265 Y HA 0.462 5.010 4.550 -0.002 0.000 0.250 265 Y C 1.641 177.579 175.900 0.062 0.000 1.126 265 Y CA -0.411 57.727 58.100 0.062 0.000 1.231 265 Y CB 0.618 39.128 38.460 0.082 0.000 1.288 265 Y HN 0.177 nan 8.280 nan 0.000 0.537 266 G N 0.688 109.593 108.800 0.175 0.000 2.143 266 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.249 266 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.249 266 G C 0.083 175.076 174.900 0.156 0.000 0.981 266 G CA 0.379 45.560 45.100 0.136 0.000 0.665 266 G HN 0.225 nan 8.290 nan 0.000 0.528 267 T N 3.976 118.648 114.554 0.196 0.000 2.727 267 T HA 0.488 4.837 4.350 -0.002 0.000 0.295 267 T C -1.504 173.334 174.700 0.230 0.000 0.915 267 T CA -0.405 61.807 62.100 0.187 0.000 1.066 267 T CB 1.867 70.838 68.868 0.172 0.000 0.891 267 T HN 0.291 nan 8.240 nan 0.000 0.516 268 P HA 0.322 nan 4.420 nan 0.000 0.272 268 P C -0.847 176.637 177.300 0.307 0.000 1.240 268 P CA -0.435 62.780 63.100 0.192 0.000 0.791 268 P CB 0.787 32.549 31.700 0.104 0.000 0.978 269 W N 2.196 123.536 121.300 0.066 0.000 3.018 269 W HA 0.713 5.372 4.660 -0.002 0.000 0.352 269 W C -2.313 174.264 176.519 0.096 0.000 1.230 269 W CA -1.040 56.319 57.345 0.022 0.000 1.162 269 W CB 0.565 29.986 29.460 -0.065 0.000 1.483 269 W HN 0.487 nan 8.180 nan 0.000 0.584 270 F N -0.502 119.557 119.950 0.181 0.000 2.745 270 F HA 0.755 5.281 4.527 -0.002 0.000 0.316 270 F C -1.271 174.620 175.800 0.152 0.000 1.155 270 F CA -1.611 56.387 58.000 -0.003 0.000 0.937 270 F CB 1.384 40.301 39.000 -0.137 0.000 1.361 270 F HN 0.505 nan 8.300 nan 0.000 0.472 271 E N 0.638 120.972 120.200 0.224 0.000 2.199 271 E HA 0.730 5.079 4.350 -0.002 0.000 0.269 271 E C -0.618 176.079 176.600 0.161 0.000 0.899 271 E CA -1.245 55.203 56.400 0.081 0.000 0.772 271 E CB 2.309 32.062 29.700 0.088 0.000 1.155 271 E HN 1.085 nan 8.360 nan 0.000 0.408 272 G N 0.557 109.377 108.800 0.033 0.000 2.649 272 G HA2 0.491 4.450 3.960 -0.002 0.000 0.290 272 G HA3 0.491 4.450 3.960 -0.002 0.000 0.290 272 G C -1.325 173.518 174.900 -0.094 0.000 1.426 272 G CA -0.537 44.562 45.100 -0.001 0.000 0.794 272 G HN 0.448 nan 8.290 nan 0.000 0.483 273 S N -1.466 114.155 115.700 -0.131 0.000 2.634 273 S HA 0.733 5.202 4.470 -0.002 0.000 0.296 273 S C -0.960 173.447 174.600 -0.321 0.000 1.104 273 S CA -0.623 57.526 58.200 -0.085 0.000 0.920 273 S CB 1.544 64.851 63.200 0.178 0.000 1.111 273 S HN 0.469 nan 8.310 nan 0.000 0.493 274 F N 1.512 121.375 119.950 -0.146 0.000 2.750 274 F HA 0.432 4.958 4.527 -0.002 0.000 0.297 274 F C -0.797 174.797 175.800 -0.343 0.000 1.138 274 F CA -0.599 57.270 58.000 -0.219 0.000 1.346 274 F CB 0.071 38.967 39.000 -0.173 0.000 0.965 274 F HN 0.448 nan 8.300 nan 0.000 0.514 275 Y N 0.536 120.928 120.300 0.154 0.000 2.342 275 Y HA 0.611 5.161 4.550 -0.001 0.000 0.338 275 Y C 0.700 176.628 175.900 0.047 0.000 0.965 275 Y CA -1.347 56.818 58.100 0.108 0.000 1.159 275 Y CB 1.069 39.592 38.460 0.106 0.000 1.157 275 Y HN 0.205 nan 8.280 nan 0.000 0.486 276 G N 1.640 110.532 108.800 0.153 0.000 2.650 276 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 276 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 276 G C 0.279 175.198 174.900 0.032 0.000 1.205 276 G CA -0.441 44.709 45.100 0.083 0.000 0.781 276 G HN 0.866 nan 8.290 nan 0.000 0.648 277 I N -1.217 119.395 120.570 0.069 0.000 2.252 277 I HA 0.037 4.206 4.170 -0.002 0.000 0.245 277 I C 2.440 178.622 176.117 0.108 0.000 1.102 277 I CA 2.651 64.029 61.300 0.129 0.000 1.385 277 I CB -1.132 36.984 38.000 0.193 0.000 1.064 277 I HN 0.583 nan 8.210 nan 0.000 0.414 278 T N 1.462 116.066 114.554 0.084 0.000 2.622 278 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 278 T C 1.445 176.169 174.700 0.040 0.000 1.047 278 T CA 2.219 64.361 62.100 0.071 0.000 1.159 278 T CB -0.725 68.186 68.868 0.070 0.000 0.863 278 T HN 0.502 nan 8.240 nan 0.000 0.422 279 D N 1.099 121.516 120.400 0.028 0.000 2.104 279 D HA -0.078 4.561 4.640 -0.002 0.000 0.194 279 D C 2.296 178.536 176.300 -0.100 0.000 0.994 279 D CA 1.353 55.340 54.000 -0.022 0.000 0.830 279 D CB -0.888 39.916 40.800 0.007 0.000 0.959 279 D HN 0.300 nan 8.370 nan 0.000 0.452 280 T N -0.103 114.386 114.554 -0.108 0.000 2.684 280 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 280 T C 2.158 176.845 174.700 -0.022 0.000 1.036 280 T CA 1.527 63.547 62.100 -0.133 0.000 1.148 280 T CB -0.484 68.147 68.868 -0.395 0.000 0.863 280 T HN 0.037 nan 8.240 nan 0.000 0.436 281 S N 0.675 116.409 115.700 0.056 0.000 2.370 281 S HA -0.157 4.312 4.470 -0.002 0.000 0.226 281 S C 2.167 176.804 174.600 0.061 0.000 1.033 281 S CA 1.161 59.457 58.200 0.161 0.000 1.011 281 S CB -0.308 63.008 63.200 0.193 0.000 0.852 281 S HN 0.486 nan 8.310 nan 0.000 0.457 282 Q N 0.275 120.074 119.800 -0.002 0.000 2.083 282 Q HA -0.021 4.319 4.340 -0.002 0.000 0.198 282 Q C 2.360 178.278 176.000 -0.137 0.000 0.969 282 Q CA 1.100 56.867 55.803 -0.060 0.000 0.838 282 Q CB -0.282 28.423 28.738 -0.056 0.000 0.900 282 Q HN 0.547 nan 8.270 nan 0.000 0.436 283 A N 1.195 123.924 122.820 -0.152 0.000 1.892 283 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 283 A C 2.065 179.597 177.584 -0.087 0.000 1.188 283 A CA 1.359 53.276 52.037 -0.200 0.000 0.631 283 A CB -0.868 17.880 19.000 -0.420 0.000 0.822 283 A HN 0.430 nan 8.150 nan 0.000 0.447 284 L N -1.734 119.562 121.223 0.122 0.000 2.083 284 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 284 L C 2.837 179.777 176.870 0.116 0.000 1.083 284 L CA 1.575 56.578 54.840 0.271 0.000 0.752 284 L CB -0.507 41.716 42.059 0.273 0.000 0.899 284 L HN 0.361 nan 8.230 nan 0.000 0.433 285 R N 0.822 121.322 120.500 0.001 0.000 2.083 285 R HA -0.200 4.139 4.340 -0.002 0.000 0.237 285 R C 1.746 177.965 176.300 -0.134 0.000 1.137 285 R CA 2.074 58.146 56.100 -0.047 0.000 0.951 285 R CB -0.225 30.040 30.300 -0.058 0.000 0.851 285 R HN 0.568 nan 8.270 nan 0.000 0.434 286 D N -1.264 118.939 120.400 -0.329 0.000 2.340 286 D HA -0.087 4.552 4.640 -0.002 0.000 0.220 286 D C 1.209 177.166 176.300 -0.572 0.000 1.039 286 D CA 0.288 53.989 54.000 -0.498 0.000 0.866 286 D CB -0.169 40.248 40.800 -0.638 0.000 0.913 286 D HN 0.081 nan 8.370 nan 0.000 0.523 287 F N 1.839 121.533 119.950 -0.427 0.000 2.113 287 F HA 0.108 4.634 4.527 -0.001 0.000 0.297 287 F C 2.658 178.383 175.800 -0.125 0.000 1.103 287 F CA 0.791 58.701 58.000 -0.150 0.000 1.248 287 F CB -0.842 38.168 39.000 0.016 0.000 0.999 287 F HN 0.092 nan 8.300 nan 0.000 0.475 288 A N 0.760 123.636 122.820 0.094 0.000 1.892 288 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 288 A C 2.253 179.819 177.584 -0.030 0.000 1.188 288 A CA 2.172 54.214 52.037 0.008 0.000 0.631 288 A CB -0.800 18.200 19.000 0.001 0.000 0.822 288 A HN 0.506 nan 8.150 nan 0.000 0.447 289 R N -1.485 118.982 120.500 -0.055 0.000 2.297 289 R HA 0.232 4.571 4.340 -0.002 0.000 0.197 289 R C 1.498 177.768 176.300 -0.049 0.000 0.943 289 R CA 0.638 56.704 56.100 -0.057 0.000 1.038 289 R CB -0.310 29.947 30.300 -0.071 0.000 0.957 289 R HN 0.356 nan 8.270 nan 0.000 0.484 290 L N 1.619 122.820 121.223 -0.038 0.000 2.130 290 L HA 0.199 4.538 4.340 -0.002 0.000 0.200 290 L C 0.939 177.827 176.870 0.031 0.000 1.075 290 L CA 1.109 55.950 54.840 0.003 0.000 0.768 290 L CB -0.012 42.075 42.059 0.047 0.000 0.933 290 L HN 0.323 nan 8.230 nan 0.000 0.451 291 L N -0.336 120.906 121.223 0.031 0.000 2.257 291 L HA 0.446 4.785 4.340 -0.002 0.000 0.290 291 L C -0.950 175.865 176.870 -0.092 0.000 1.044 291 L CA -0.645 54.182 54.840 -0.022 0.000 0.810 291 L CB 0.845 42.863 42.059 -0.068 0.000 1.193 291 L HN 0.163 nan 8.230 nan 0.000 0.425 292 D N 3.191 123.572 120.400 -0.031 0.000 2.329 292 D HA 0.450 5.089 4.640 -0.002 0.000 0.232 292 D C -1.155 175.147 176.300 0.003 0.000 1.088 292 D CA -0.136 53.853 54.000 -0.019 0.000 0.835 292 D CB 1.227 42.028 40.800 0.001 0.000 1.078 292 D HN 0.723 nan 8.370 nan 0.000 0.495 293 D N 3.253 123.647 120.400 -0.009 0.000 2.927 293 D HA 0.258 4.897 4.640 -0.002 0.000 0.219 293 D C -2.338 173.969 176.300 0.013 0.000 1.248 293 D CA -1.946 52.071 54.000 0.029 0.000 0.861 293 D CB 2.438 43.278 40.800 0.067 0.000 1.677 293 D HN 0.135 nan 8.370 nan 0.000 0.511 294 P HA 0.153 nan 4.420 nan 0.000 0.234 294 P C 0.547 177.855 177.300 0.014 0.000 1.175 294 P CA 0.312 63.419 63.100 0.012 0.000 0.801 294 P CB 0.724 32.431 31.700 0.011 0.000 0.891 295 D N -0.474 119.941 120.400 0.025 0.000 2.137 295 D HA -0.075 4.564 4.640 -0.002 0.000 0.202 295 D C 1.846 178.161 176.300 0.025 0.000 0.970 295 D CA 0.748 54.763 54.000 0.025 0.000 0.837 295 D CB -0.599 40.220 40.800 0.032 0.000 0.981 295 D HN -0.013 nan 8.370 nan 0.000 0.475 296 L N 1.210 122.451 121.223 0.030 0.000 2.012 296 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 296 L C 2.166 179.038 176.870 0.004 0.000 1.073 296 L CA 1.852 56.700 54.840 0.013 0.000 0.748 296 L CB -1.126 40.918 42.059 -0.026 0.000 0.891 296 L HN -0.054 nan 8.230 nan 0.000 0.431 297 T N -0.059 114.495 114.554 -0.000 0.000 2.708 297 T HA -0.156 4.194 4.350 -0.002 0.000 0.266 297 T C 1.895 176.598 174.700 0.005 0.000 1.037 297 T CA 1.503 63.603 62.100 -0.001 0.000 1.146 297 T CB -0.565 68.300 68.868 -0.006 0.000 0.865 297 T HN 0.538 nan 8.240 nan 0.000 0.435 298 A N 1.664 124.487 122.820 0.006 0.000 1.940 298 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 298 A C 2.373 179.961 177.584 0.007 0.000 1.176 298 A CA 1.449 53.489 52.037 0.005 0.000 0.631 298 A CB -0.461 18.542 19.000 0.005 0.000 0.814 298 A HN 0.421 nan 8.150 nan 0.000 0.446 299 R N -0.702 119.804 120.500 0.010 0.000 2.090 299 R HA -0.082 4.257 4.340 -0.002 0.000 0.228 299 R C 2.481 178.790 176.300 0.015 0.000 1.110 299 R CA 1.756 57.862 56.100 0.010 0.000 0.973 299 R CB -0.712 29.595 30.300 0.012 0.000 0.869 299 R HN 0.763 nan 8.270 nan 0.000 0.440 300 T N -0.380 114.187 114.554 0.021 0.000 2.833 300 T HA -0.090 4.259 4.350 -0.002 0.000 0.269 300 T C 1.564 176.284 174.700 0.034 0.000 1.054 300 T CA 0.906 63.028 62.100 0.036 0.000 1.135 300 T CB -0.040 68.856 68.868 0.046 0.000 0.869 300 T HN 0.076 nan 8.240 nan 0.000 0.466 301 E N 1.931 122.143 120.200 0.020 0.000 2.106 301 E HA 0.088 4.438 4.350 -0.002 0.000 0.192 301 E C 2.620 179.223 176.600 0.006 0.000 0.984 301 E CA 1.272 57.681 56.400 0.015 0.000 0.806 301 E CB -0.953 28.752 29.700 0.008 0.000 0.750 301 E HN 0.708 nan 8.360 nan 0.000 0.458 302 A N 1.451 124.273 122.820 0.003 0.000 1.902 302 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 302 A C 2.325 179.900 177.584 -0.015 0.000 1.181 302 A CA 1.157 53.190 52.037 -0.006 0.000 0.623 302 A CB -0.739 18.258 19.000 -0.004 0.000 0.818 302 A HN 0.245 nan 8.150 nan 0.000 0.443 303 L N -0.030 121.191 121.223 -0.003 0.000 1.961 303 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 303 L C 2.569 179.412 176.870 -0.046 0.000 1.072 303 L CA 2.106 56.940 54.840 -0.011 0.000 0.749 303 L CB -0.480 41.596 42.059 0.029 0.000 0.889 303 L HN 0.598 nan 8.230 nan 0.000 0.432 304 I N -0.810 119.758 120.570 -0.003 0.000 2.194 304 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 304 I C 2.495 178.560 176.117 -0.087 0.000 1.093 304 I CA 1.705 62.991 61.300 -0.024 0.000 1.355 304 I CB -1.352 36.691 38.000 0.072 0.000 1.046 304 I HN 0.205 nan 8.210 nan 0.000 0.413 305 A N 1.089 123.880 122.820 -0.048 0.000 1.852 305 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 305 A C 2.624 180.158 177.584 -0.084 0.000 1.215 305 A CA 2.658 54.665 52.037 -0.049 0.000 0.641 305 A CB -1.096 17.886 19.000 -0.030 0.000 0.838 305 A HN 0.544 nan 8.150 nan 0.000 0.450 306 R N -0.994 119.453 120.500 -0.089 0.000 2.094 306 R HA -0.211 4.128 4.340 -0.002 0.000 0.239 306 R C 2.306 178.506 176.300 -0.167 0.000 1.137 306 R CA 2.117 58.157 56.100 -0.100 0.000 0.943 306 R CB -0.307 29.945 30.300 -0.080 0.000 0.850 306 R HN 0.647 nan 8.270 nan 0.000 0.433 307 E N 0.259 120.283 120.200 -0.292 0.000 2.047 307 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 307 E C 1.814 178.137 176.600 -0.461 0.000 0.987 307 E CA 1.392 57.484 56.400 -0.513 0.000 0.799 307 E CB 0.089 29.147 29.700 -1.071 0.000 0.752 307 E HN 0.328 nan 8.360 nan 0.000 0.449 308 E N 0.067 120.042 120.200 -0.375 0.000 2.097 308 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 308 E C 2.076 178.628 176.600 -0.080 0.000 1.000 308 E CA 1.042 57.356 56.400 -0.143 0.000 0.804 308 E CB -0.269 29.400 29.700 -0.051 0.000 0.740 308 E HN 0.316 nan 8.360 nan 0.000 0.454 309 A N 1.883 124.652 122.820 -0.085 0.000 1.865 309 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 309 A C 2.113 179.673 177.584 -0.041 0.000 1.191 309 A CA 1.887 53.895 52.037 -0.048 0.000 0.623 309 A CB -0.478 18.494 19.000 -0.047 0.000 0.826 309 A HN 0.086 nan 8.150 nan 0.000 0.444 310 K N -0.500 119.860 120.400 -0.066 0.000 1.991 310 K HA -0.145 4.174 4.320 -0.002 0.000 0.212 310 K C 1.911 178.503 176.600 -0.015 0.000 1.049 310 K CA 2.085 58.346 56.287 -0.042 0.000 0.932 310 K CB -0.372 32.090 32.500 -0.064 0.000 0.717 310 K HN 0.324 nan 8.250 nan 0.000 0.441 311 V N 0.634 120.534 119.914 -0.022 0.000 2.307 311 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 311 V C 2.259 178.379 176.094 0.043 0.000 1.045 311 V CA 1.774 64.092 62.300 0.030 0.000 1.024 311 V CB -0.760 31.114 31.823 0.086 0.000 0.651 311 V HN 0.286 nan 8.190 nan 0.000 0.449 312 R N 1.018 121.539 120.500 0.036 0.000 2.096 312 R HA -0.145 4.194 4.340 -0.002 0.000 0.240 312 R C 2.534 178.864 176.300 0.050 0.000 1.139 312 R CA 1.732 57.859 56.100 0.044 0.000 0.952 312 R CB -0.876 29.444 30.300 0.033 0.000 0.854 312 R HN 0.542 nan 8.270 nan 0.000 0.436 313 A N 1.123 123.966 122.820 0.038 0.000 1.940 313 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 313 A C 2.232 179.860 177.584 0.074 0.000 1.176 313 A CA 1.795 53.860 52.037 0.046 0.000 0.631 313 A CB -0.629 18.389 19.000 0.030 0.000 0.814 313 A HN 0.425 nan 8.150 nan 0.000 0.446 314 A N -2.122 120.746 122.820 0.080 0.000 2.238 314 A HA 0.386 4.705 4.320 -0.002 0.000 0.208 314 A C 1.618 179.316 177.584 0.190 0.000 1.177 314 A CA 0.863 52.972 52.037 0.121 0.000 0.804 314 A CB -0.173 18.880 19.000 0.088 0.000 0.823 314 A HN 0.379 nan 8.150 nan 0.000 0.482 315 L N -1.194 120.125 121.223 0.160 0.000 2.642 315 L HA 0.144 4.483 4.340 -0.002 0.000 0.233 315 L C 2.133 179.144 176.870 0.235 0.000 1.077 315 L CA 0.901 55.855 54.840 0.191 0.000 0.879 315 L CB -0.029 42.080 42.059 0.083 0.000 1.151 315 L HN 0.491 nan 8.230 nan 0.000 0.495 316 E N 1.229 121.524 120.200 0.158 0.000 2.070 316 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 316 E C -0.802 175.863 176.600 0.108 0.000 1.004 316 E CA 1.795 58.262 56.400 0.112 0.000 0.805 316 E CB -1.045 28.697 29.700 0.069 0.000 0.744 316 E HN 0.270 nan 8.360 nan 0.000 0.451 317 P HA -0.108 nan 4.420 nan 0.000 0.221 317 P C 0.587 177.832 177.300 -0.092 0.000 1.145 317 P CA 1.270 64.346 63.100 -0.040 0.000 0.795 317 P CB -0.412 31.215 31.700 -0.122 0.000 0.775 318 W N -0.846 120.459 121.300 0.007 0.000 2.942 318 W HA 0.203 4.862 4.660 -0.002 0.000 0.263 318 W C 2.237 178.756 176.519 -0.000 0.000 1.296 318 W CA -0.056 57.291 57.345 0.005 0.000 1.504 318 W CB -0.396 29.067 29.460 0.006 0.000 1.096 318 W HN -0.155 nan 8.180 nan 0.000 0.639 319 R N 0.470 121.084 120.500 0.190 0.000 2.096 319 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 319 R C 2.288 178.632 176.300 0.074 0.000 1.127 319 R CA 1.460 57.629 56.100 0.115 0.000 0.968 319 R CB -0.869 29.480 30.300 0.081 0.000 0.861 319 R HN 0.161 nan 8.270 nan 0.000 0.440 320 A N 1.665 124.515 122.820 0.048 0.000 1.908 320 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 320 A C 2.129 179.731 177.584 0.030 0.000 1.181 320 A CA 1.397 53.448 52.037 0.023 0.000 0.627 320 A CB -0.349 18.649 19.000 -0.004 0.000 0.818 320 A HN 0.273 nan 8.150 nan 0.000 0.445 321 R N -0.838 119.690 120.500 0.048 0.000 2.073 321 R HA 0.072 4.411 4.340 -0.002 0.000 0.229 321 R C 1.581 177.923 176.300 0.070 0.000 1.120 321 R CA 1.170 57.303 56.100 0.056 0.000 0.967 321 R CB -0.245 30.099 30.300 0.073 0.000 0.862 321 R HN 0.370 nan 8.270 nan 0.000 0.436 322 L N 0.499 121.774 121.223 0.088 0.000 2.408 322 L HA 0.123 4.462 4.340 -0.002 0.000 0.215 322 L C 0.778 177.663 176.870 0.025 0.000 1.081 322 L CA 0.364 55.237 54.840 0.055 0.000 0.840 322 L CB -0.701 41.392 42.059 0.057 0.000 1.002 322 L HN 0.124 nan 8.230 nan 0.000 0.468 323 E N 1.518 121.737 120.200 0.032 0.000 2.585 323 E HA 0.144 4.493 4.350 -0.002 0.000 0.252 323 E C 1.098 177.702 176.600 0.006 0.000 0.981 323 E CA 0.935 57.345 56.400 0.017 0.000 0.943 323 E CB 0.259 29.972 29.700 0.023 0.000 0.923 323 E HN 0.446 nan 8.360 nan 0.000 0.486 324 G N 4.081 112.879 108.800 -0.003 0.000 2.141 324 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.242 324 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.242 324 G C 0.054 174.947 174.900 -0.012 0.000 0.982 324 G CA 0.173 45.269 45.100 -0.006 0.000 0.662 324 G HN 0.404 nan 8.290 nan 0.000 0.527 325 K N 0.677 121.066 120.400 -0.018 0.000 2.144 325 K HA 0.481 4.800 4.320 -0.002 0.000 0.270 325 K C 0.712 177.288 176.600 -0.040 0.000 1.005 325 K CA -0.446 55.824 56.287 -0.028 0.000 0.932 325 K CB 0.853 33.334 32.500 -0.032 0.000 1.021 325 K HN 0.396 nan 8.250 nan 0.000 0.462 326 R N 1.065 121.541 120.500 -0.041 0.000 2.312 326 R HA 0.330 4.669 4.340 -0.002 0.000 0.311 326 R C -0.094 176.166 176.300 -0.067 0.000 1.004 326 R CA -0.840 55.234 56.100 -0.044 0.000 0.902 326 R CB 0.993 31.284 30.300 -0.015 0.000 1.073 326 R HN 0.401 nan 8.270 nan 0.000 0.457 327 V N 1.472 121.334 119.914 -0.088 0.000 2.409 327 V HA 0.424 4.543 4.120 -0.002 0.000 0.291 327 V C -0.297 175.725 176.094 -0.119 0.000 1.020 327 V CA -1.201 61.035 62.300 -0.105 0.000 0.848 327 V CB 1.405 33.151 31.823 -0.127 0.000 0.990 327 V HN 0.581 nan 8.190 nan 0.000 0.430 328 L N 5.232 126.393 121.223 -0.103 0.000 2.371 328 L HA 0.653 4.992 4.340 -0.002 0.000 0.272 328 L C -0.508 176.313 176.870 -0.082 0.000 1.124 328 L CA 0.092 54.861 54.840 -0.119 0.000 0.816 328 L CB 1.187 43.196 42.059 -0.083 0.000 1.129 328 L HN 0.850 nan 8.230 nan 0.000 0.448 329 L N 4.879 126.048 121.223 -0.090 0.000 2.385 329 L HA 0.478 4.817 4.340 -0.002 0.000 0.273 329 L C -1.724 175.159 176.870 0.022 0.000 0.990 329 L CA -0.524 54.283 54.840 -0.055 0.000 0.821 329 L CB 1.653 43.628 42.059 -0.140 0.000 1.279 329 L HN 0.662 nan 8.230 nan 0.000 0.412 330 Y N 2.522 122.792 120.300 -0.049 0.000 2.425 330 Y HA 0.543 5.092 4.550 -0.002 0.000 0.344 330 Y C -0.227 175.674 175.900 0.001 0.000 0.969 330 Y CA -0.730 57.359 58.100 -0.018 0.000 1.052 330 Y CB 1.967 40.429 38.460 0.003 0.000 1.215 330 Y HN 0.603 nan 8.280 nan 0.000 0.451 331 T N 1.125 115.586 114.554 -0.155 0.000 2.795 331 T HA 0.604 4.953 4.350 -0.002 0.000 0.282 331 T C 0.347 175.099 174.700 0.086 0.000 0.980 331 T CA -0.265 61.825 62.100 -0.017 0.000 1.012 331 T CB 1.269 70.093 68.868 -0.074 0.000 0.936 331 T HN 0.964 nan 8.240 nan 0.000 0.457 332 G N -0.007 108.900 108.800 0.178 0.000 4.552 332 G HA2 0.526 4.485 3.960 -0.002 0.000 0.281 332 G HA3 0.526 4.485 3.960 -0.002 0.000 0.281 332 G C 0.946 175.917 174.900 0.119 0.000 1.037 332 G CA -0.158 45.066 45.100 0.206 0.000 0.806 332 G HN 1.713 nan 8.290 nan 0.000 0.495 333 G N -0.406 108.444 108.800 0.084 0.000 2.234 333 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.235 333 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.235 333 G C 0.738 175.676 174.900 0.062 0.000 0.997 333 G CA 0.455 45.593 45.100 0.064 0.000 0.623 333 G HN 1.653 nan 8.290 nan 0.000 0.514 334 V N -0.343 119.616 119.914 0.073 0.000 2.599 334 V HA 0.489 4.608 4.120 -0.002 0.000 0.300 334 V C 0.777 176.911 176.094 0.066 0.000 1.034 334 V CA 0.027 62.367 62.300 0.067 0.000 1.115 334 V CB 0.641 32.505 31.823 0.070 0.000 0.934 334 V HN 0.388 nan 8.190 nan 0.000 0.485 335 K N 4.009 124.454 120.400 0.075 0.000 2.034 335 K HA 0.134 4.453 4.320 -0.002 0.000 0.225 335 K C 1.141 177.776 176.600 0.059 0.000 1.190 335 K CA 0.811 57.156 56.287 0.096 0.000 1.152 335 K CB -0.404 32.183 32.500 0.145 0.000 1.300 335 K HN 0.965 nan 8.250 nan 0.000 0.268 336 S N -0.663 115.072 115.700 0.058 0.000 2.517 336 S HA -0.035 4.434 4.470 -0.002 0.000 0.214 336 S C 1.348 175.949 174.600 0.001 0.000 0.991 336 S CA -0.656 57.540 58.200 -0.007 0.000 0.906 336 S CB -0.184 63.008 63.200 -0.013 0.000 0.789 336 S HN 0.741 nan 8.310 nan 0.000 0.513 337 W N 3.461 124.741 121.300 -0.034 0.000 2.595 337 W HA -0.058 4.601 4.660 -0.002 0.000 0.257 337 W C 2.317 178.826 176.519 -0.017 0.000 1.267 337 W CA 1.191 58.520 57.345 -0.027 0.000 1.300 337 W CB 0.007 29.459 29.460 -0.012 0.000 1.120 337 W HN 0.465 nan 8.180 nan 0.000 0.618 338 S N -0.133 115.720 115.700 0.256 0.000 2.343 338 S HA -0.273 4.196 4.470 -0.002 0.000 0.219 338 S C 1.838 176.458 174.600 0.032 0.000 1.033 338 S CA 1.931 60.266 58.200 0.226 0.000 1.014 338 S CB -1.511 61.860 63.200 0.286 0.000 0.915 338 S HN 0.158 nan 8.310 nan 0.000 0.435 339 V N 1.692 121.490 119.914 -0.194 0.000 2.380 339 V HA -0.164 3.955 4.120 -0.002 0.000 0.251 339 V C 2.432 178.383 176.094 -0.239 0.000 1.063 339 V CA 1.595 63.738 62.300 -0.261 0.000 1.055 339 V CB -1.649 29.970 31.823 -0.342 0.000 0.657 339 V HN 0.396 nan 8.190 nan 0.000 0.455 340 V N 1.479 121.187 119.914 -0.342 0.000 2.282 340 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 340 V C 2.808 178.667 176.094 -0.393 0.000 1.057 340 V CA 2.572 64.562 62.300 -0.516 0.000 1.032 340 V CB -1.164 30.023 31.823 -1.059 0.000 0.645 340 V HN 0.690 nan 8.190 nan 0.000 0.447 341 S N 0.623 116.177 115.700 -0.244 0.000 2.380 341 S HA -0.294 4.175 4.470 -0.002 0.000 0.229 341 S C 2.087 176.677 174.600 -0.018 0.000 1.043 341 S CA 1.637 59.839 58.200 0.004 0.000 1.038 341 S CB -0.752 62.569 63.200 0.201 0.000 0.872 341 S HN 0.707 nan 8.310 nan 0.000 0.456 342 A N 2.981 125.782 122.820 -0.031 0.000 1.823 342 A HA -0.020 4.299 4.320 -0.002 0.000 0.214 342 A C 2.306 179.847 177.584 -0.071 0.000 1.227 342 A CA 1.673 53.693 52.037 -0.028 0.000 0.616 342 A CB -1.226 17.753 19.000 -0.035 0.000 0.874 342 A HN 0.588 nan 8.150 nan 0.000 0.455 343 L N -1.477 119.671 121.223 -0.125 0.000 2.263 343 L HA -0.244 4.095 4.340 -0.002 0.000 0.216 343 L C 2.459 179.266 176.870 -0.106 0.000 1.111 343 L CA 2.223 56.989 54.840 -0.124 0.000 0.773 343 L CB -0.953 41.008 42.059 -0.163 0.000 0.906 343 L HN 0.674 nan 8.230 nan 0.000 0.439 344 Q N 2.340 122.067 119.800 -0.122 0.000 2.002 344 Q HA -0.305 4.034 4.340 -0.002 0.000 0.204 344 Q C 1.769 177.743 176.000 -0.043 0.000 0.988 344 Q CA 2.823 58.567 55.803 -0.098 0.000 0.843 344 Q CB -0.370 28.300 28.738 -0.113 0.000 0.908 344 Q HN 0.856 nan 8.270 nan 0.000 0.420 345 D N 0.725 121.113 120.400 -0.021 0.000 2.144 345 D HA -0.210 4.429 4.640 -0.002 0.000 0.199 345 D C 2.255 178.556 176.300 0.002 0.000 0.984 345 D CA 1.189 55.192 54.000 0.004 0.000 0.834 345 D CB -0.774 40.041 40.800 0.024 0.000 0.955 345 D HN 0.388 nan 8.370 nan 0.000 0.465 346 L N -0.741 120.476 121.223 -0.010 0.000 2.083 346 L HA 0.029 4.368 4.340 -0.002 0.000 0.209 346 L C 1.548 178.418 176.870 -0.001 0.000 1.083 346 L CA 1.849 56.687 54.840 -0.003 0.000 0.752 346 L CB -0.187 41.861 42.059 -0.019 0.000 0.899 346 L HN 0.482 nan 8.230 nan 0.000 0.433 347 G N -1.494 107.297 108.800 -0.016 0.000 2.200 347 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.145 347 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.145 347 G C 0.047 174.933 174.900 -0.023 0.000 1.021 347 G CA -0.153 44.939 45.100 -0.012 0.000 0.720 347 G HN 0.174 nan 8.290 nan 0.000 0.494 348 M N 1.126 120.701 119.600 -0.042 0.000 2.180 348 M HA 0.376 4.855 4.480 -0.002 0.000 0.358 348 M C 0.496 176.759 176.300 -0.061 0.000 1.233 348 M CA -0.302 54.967 55.300 -0.052 0.000 1.114 348 M CB 1.310 33.868 32.600 -0.070 0.000 1.594 348 M HN 0.137 nan 8.290 nan 0.000 0.467 349 K N 3.001 123.371 120.400 -0.049 0.000 2.379 349 K HA 0.362 4.681 4.320 -0.002 0.000 0.284 349 K C -1.309 175.244 176.600 -0.078 0.000 1.044 349 K CA -0.305 55.952 56.287 -0.050 0.000 0.974 349 K CB 0.568 33.053 32.500 -0.024 0.000 0.962 349 K HN 0.587 nan 8.250 nan 0.000 0.474 350 V N 4.689 124.542 119.914 -0.101 0.000 2.483 350 V HA 0.380 4.499 4.120 -0.002 0.000 0.295 350 V C -0.589 175.418 176.094 -0.145 0.000 1.035 350 V CA -0.971 61.242 62.300 -0.146 0.000 0.896 350 V CB 1.635 33.334 31.823 -0.206 0.000 0.986 350 V HN 0.531 nan 8.190 nan 0.000 0.447 351 V N 3.272 123.076 119.914 -0.183 0.000 2.380 351 V HA 0.802 4.921 4.120 -0.002 0.000 0.286 351 V C 0.276 176.234 176.094 -0.228 0.000 1.015 351 V CA -0.442 61.719 62.300 -0.232 0.000 0.834 351 V CB 1.196 32.779 31.823 -0.399 0.000 1.009 351 V HN 1.042 nan 8.190 nan 0.000 0.428 352 A N 3.783 126.498 122.820 -0.175 0.000 2.281 352 A HA 1.036 5.355 4.320 -0.002 0.000 0.329 352 A C 0.040 177.550 177.584 -0.123 0.000 1.122 352 A CA -0.530 51.421 52.037 -0.143 0.000 0.850 352 A CB 1.451 20.375 19.000 -0.127 0.000 1.207 352 A HN 0.841 nan 8.150 nan 0.000 0.495 353 T N -0.515 113.959 114.554 -0.134 0.000 3.159 353 T HA 0.606 4.955 4.350 -0.002 0.000 0.343 353 T C -0.154 174.369 174.700 -0.294 0.000 1.364 353 T CA -0.056 61.952 62.100 -0.154 0.000 1.102 353 T CB 1.403 70.204 68.868 -0.111 0.000 1.263 353 T HN 1.329 nan 8.240 nan 0.000 0.477 354 G N -0.427 108.238 108.800 -0.225 0.000 2.537 354 G HA2 0.606 4.565 3.960 -0.002 0.000 0.323 354 G HA3 0.606 4.565 3.960 -0.002 0.000 0.323 354 G C -0.427 174.352 174.900 -0.201 0.000 1.207 354 G CA -0.670 44.271 45.100 -0.266 0.000 0.976 354 G HN 0.754 nan 8.290 nan 0.000 0.487 355 T N -0.440 114.021 114.554 -0.155 0.000 3.393 355 T HA 0.309 4.658 4.350 -0.002 0.000 0.255 355 T C 1.022 175.722 174.700 0.000 0.000 1.008 355 T CA -0.000 62.069 62.100 -0.050 0.000 1.053 355 T CB -1.180 67.700 68.868 0.020 0.000 1.120 355 T HN 0.787 nan 8.240 nan 0.000 0.538 356 K N -0.002 120.395 120.400 -0.005 0.000 4.104 356 K HA -0.185 4.134 4.320 -0.002 0.000 0.367 356 K C 0.460 177.069 176.600 0.015 0.000 0.615 356 K CA 1.586 57.879 56.287 0.010 0.000 1.598 356 K CB -1.034 31.478 32.500 0.021 0.000 1.261 356 K HN 0.298 nan 8.250 nan 0.000 0.503 357 K N 1.538 121.950 120.400 0.020 0.000 2.500 357 K HA 0.239 4.558 4.320 -0.002 0.000 0.206 357 K C 0.069 176.682 176.600 0.021 0.000 1.034 357 K CA 0.136 56.440 56.287 0.029 0.000 1.179 357 K CB 0.841 33.367 32.500 0.044 0.000 0.884 357 K HN 0.141 nan 8.250 nan 0.000 0.493 358 S N 1.329 117.031 115.700 0.003 0.000 2.632 358 S HA 0.238 4.707 4.470 -0.002 0.000 0.271 358 S C 0.444 175.048 174.600 0.007 0.000 1.260 358 S CA -0.652 57.544 58.200 -0.005 0.000 1.010 358 S CB 0.938 64.118 63.200 -0.033 0.000 0.965 358 S HN 0.402 nan 8.310 nan 0.000 0.534 359 T N 0.852 115.412 114.554 0.012 0.000 2.734 359 T HA 0.095 4.444 4.350 -0.002 0.000 0.314 359 T C 0.954 175.659 174.700 0.008 0.000 1.057 359 T CA -0.490 61.618 62.100 0.015 0.000 1.047 359 T CB 0.280 69.160 68.868 0.019 0.000 0.991 359 T HN 0.534 nan 8.240 nan 0.000 0.540 360 E N 0.700 120.904 120.200 0.008 0.000 2.204 360 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 360 E C 2.010 178.608 176.600 -0.004 0.000 0.989 360 E CA 0.867 57.269 56.400 0.003 0.000 0.824 360 E CB -0.167 29.535 29.700 0.004 0.000 0.756 360 E HN 0.778 nan 8.360 nan 0.000 0.477 361 E N 1.127 121.326 120.200 -0.002 0.000 2.013 361 E HA -0.217 4.132 4.350 -0.002 0.000 0.202 361 E C 1.744 178.341 176.600 -0.006 0.000 1.018 361 E CA 1.668 58.062 56.400 -0.011 0.000 0.834 361 E CB -0.085 29.616 29.700 0.003 0.000 0.770 361 E HN 0.163 nan 8.360 nan 0.000 0.459 362 D N 0.688 121.098 120.400 0.017 0.000 2.137 362 D HA -0.197 4.442 4.640 -0.002 0.000 0.189 362 D C 1.813 178.131 176.300 0.030 0.000 0.998 362 D CA 1.501 55.524 54.000 0.038 0.000 0.839 362 D CB -0.306 40.500 40.800 0.010 0.000 0.962 362 D HN 0.129 nan 8.370 nan 0.000 0.446 363 K N 0.507 120.911 120.400 0.007 0.000 2.113 363 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 363 K C 2.111 178.715 176.600 0.007 0.000 1.047 363 K CA 1.299 57.589 56.287 0.004 0.000 0.928 363 K CB -0.167 32.332 32.500 -0.002 0.000 0.716 363 K HN 0.100 nan 8.250 nan 0.000 0.446 364 A N 1.239 124.055 122.820 -0.006 0.000 1.968 364 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 364 A C 2.099 179.662 177.584 -0.034 0.000 1.169 364 A CA 1.122 53.146 52.037 -0.022 0.000 0.638 364 A CB -0.217 18.759 19.000 -0.039 0.000 0.812 364 A HN 0.135 nan 8.150 nan 0.000 0.446 365 R N -0.244 120.233 120.500 -0.038 0.000 2.075 365 R HA 0.141 4.480 4.340 -0.002 0.000 0.226 365 R C 1.915 178.324 176.300 0.182 0.000 1.114 365 R CA 1.151 57.221 56.100 -0.051 0.000 0.972 365 R CB -0.331 29.835 30.300 -0.224 0.000 0.869 365 R HN 0.571 nan 8.270 nan 0.000 0.437 366 I N 0.474 121.141 120.570 0.162 0.000 2.248 366 I HA -0.313 3.856 4.170 -0.002 0.000 0.248 366 I C 2.152 178.325 176.117 0.093 0.000 1.107 366 I CA 1.040 62.417 61.300 0.129 0.000 1.373 366 I CB -0.375 37.654 38.000 0.048 0.000 1.055 366 I HN 0.097 nan 8.210 nan 0.000 0.418 367 R N 1.353 121.890 120.500 0.062 0.000 2.088 367 R HA -0.212 4.128 4.340 -0.002 0.000 0.232 367 R C 2.175 178.508 176.300 0.055 0.000 1.136 367 R CA 1.956 58.082 56.100 0.043 0.000 0.926 367 R CB -0.917 29.395 30.300 0.020 0.000 0.837 367 R HN 0.420 nan 8.270 nan 0.000 0.429 368 E N 0.497 120.729 120.200 0.054 0.000 2.065 368 E HA -0.224 4.125 4.350 -0.002 0.000 0.201 368 E C 1.991 178.658 176.600 0.113 0.000 1.016 368 E CA 1.962 58.399 56.400 0.062 0.000 0.818 368 E CB -0.704 29.011 29.700 0.025 0.000 0.749 368 E HN 0.286 nan 8.360 nan 0.000 0.453 369 L N -0.367 120.972 121.223 0.192 0.000 1.978 369 L HA -0.101 4.238 4.340 -0.002 0.000 0.218 369 L C 1.202 178.126 176.870 0.090 0.000 1.075 369 L CA 2.320 57.271 54.840 0.184 0.000 0.767 369 L CB -0.094 42.085 42.059 0.199 0.000 0.890 369 L HN 0.500 nan 8.230 nan 0.000 0.434 370 M N -0.838 118.804 119.600 0.070 0.000 2.294 370 M HA 0.446 4.925 4.480 -0.002 0.000 0.280 370 M C -0.531 175.796 176.300 0.044 0.000 1.085 370 M CA 0.086 55.414 55.300 0.046 0.000 0.969 370 M CB 1.345 33.962 32.600 0.028 0.000 1.770 370 M HN 0.314 nan 8.290 nan 0.000 0.485 371 G N 3.489 112.315 108.800 0.043 0.000 3.276 371 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.679 371 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.679 371 G C -0.727 174.194 174.900 0.034 0.000 0.911 371 G CA 0.082 45.207 45.100 0.041 0.000 0.797 371 G HN 0.983 nan 8.290 nan 0.000 0.503 372 D N 2.286 122.703 120.400 0.029 0.000 2.845 372 D HA 0.232 4.871 4.640 -0.002 0.000 0.235 372 D C 1.150 177.463 176.300 0.022 0.000 1.158 372 D CA 0.550 54.563 54.000 0.023 0.000 0.990 372 D CB 0.042 40.853 40.800 0.018 0.000 1.094 372 D HN 0.652 nan 8.370 nan 0.000 0.486 373 D N -1.230 119.185 120.400 0.025 0.000 2.519 373 D HA -0.077 4.562 4.640 -0.002 0.000 0.114 373 D C 0.108 176.423 176.300 0.025 0.000 1.463 373 D CA -0.259 53.757 54.000 0.025 0.000 1.454 373 D CB 0.330 41.147 40.800 0.029 0.000 2.156 373 D HN 0.016 nan 8.370 nan 0.000 0.210 374 V N 2.131 122.064 119.914 0.033 0.000 2.488 374 V HA 0.432 4.551 4.120 -0.002 0.000 0.277 374 V C 0.260 176.364 176.094 0.016 0.000 1.046 374 V CA 0.480 62.799 62.300 0.032 0.000 0.986 374 V CB 0.781 32.636 31.823 0.052 0.000 0.989 374 V HN 0.603 nan 8.190 nan 0.000 0.475 375 K N 5.726 126.130 120.400 0.006 0.000 2.598 375 K HA 0.140 4.459 4.320 -0.002 0.000 0.185 375 K C -0.494 176.099 176.600 -0.012 0.000 1.458 375 K CA -0.254 56.024 56.287 -0.016 0.000 1.079 375 K CB -0.336 32.155 32.500 -0.015 0.000 1.253 375 K HN 0.566 nan 8.250 nan 0.000 0.592 376 M N 3.154 122.759 119.600 0.007 0.000 3.117 376 M HA 0.257 4.736 4.480 -0.002 0.000 0.292 376 M C 0.288 176.605 176.300 0.029 0.000 1.357 376 M CA -0.789 54.521 55.300 0.016 0.000 1.463 376 M CB 0.343 32.955 32.600 0.020 0.000 1.105 376 M HN 0.241 nan 8.290 nan 0.000 0.553 377 L N -0.815 120.427 121.223 0.030 0.000 2.612 377 L HA 0.482 4.821 4.340 -0.002 0.000 0.230 377 L C -0.317 176.597 176.870 0.072 0.000 1.140 377 L CA -0.351 54.525 54.840 0.061 0.000 0.896 377 L CB -1.078 41.029 42.059 0.081 0.000 1.065 377 L HN 0.428 nan 8.230 nan 0.000 0.447 378 D N 0.782 121.215 120.400 0.054 0.000 5.703 378 D HA -0.237 4.402 4.640 -0.002 0.000 0.317 378 D C 0.594 176.937 176.300 0.072 0.000 2.508 378 D CA 1.580 55.612 54.000 0.054 0.000 1.333 378 D CB -0.115 40.714 40.800 0.048 0.000 1.145 378 D HN 0.624 nan 8.370 nan 0.000 1.293 379 E N -0.231 120.007 120.200 0.062 0.000 2.502 379 E HA 0.224 4.573 4.350 -0.002 0.000 0.194 379 E C 1.101 177.741 176.600 0.068 0.000 1.062 379 E CA 0.406 56.847 56.400 0.070 0.000 0.867 379 E CB -0.081 29.651 29.700 0.052 0.000 0.888 379 E HN 0.449 nan 8.360 nan 0.000 0.510 380 G N 1.931 110.770 108.800 0.065 0.000 2.299 380 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.256 380 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.256 380 G C 0.212 175.138 174.900 0.044 0.000 1.259 380 G CA -0.332 44.798 45.100 0.050 0.000 0.943 380 G HN 0.124 nan 8.290 nan 0.000 0.479 381 N N 1.967 120.674 118.700 0.013 0.000 2.097 381 N HA -0.087 4.652 4.740 -0.002 0.000 0.235 381 N C 2.363 177.845 175.510 -0.048 0.000 1.252 381 N CA 0.369 53.403 53.050 -0.028 0.000 0.944 381 N CB 0.005 38.475 38.487 -0.028 0.000 1.005 381 N HN 0.500 nan 8.380 nan 0.000 0.399 382 A N 1.299 124.084 122.820 -0.059 0.000 2.076 382 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 382 A C 2.164 179.735 177.584 -0.022 0.000 1.160 382 A CA 1.299 53.302 52.037 -0.056 0.000 0.653 382 A CB -0.706 18.263 19.000 -0.051 0.000 0.801 382 A HN 0.552 nan 8.150 nan 0.000 0.455 383 R N 0.036 120.532 120.500 -0.007 0.000 2.113 383 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 383 R C 1.801 178.112 176.300 0.019 0.000 1.129 383 R CA 2.146 58.250 56.100 0.007 0.000 0.915 383 R CB -1.672 28.635 30.300 0.011 0.000 0.837 383 R HN 0.277 nan 8.270 nan 0.000 0.430 384 V N 1.933 121.867 119.914 0.033 0.000 2.255 384 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 384 V C 2.710 178.840 176.094 0.060 0.000 1.051 384 V CA 1.817 64.150 62.300 0.056 0.000 1.018 384 V CB -0.864 31.006 31.823 0.079 0.000 0.641 384 V HN 0.204 nan 8.190 nan 0.000 0.445 385 L N -0.394 120.853 121.223 0.041 0.000 1.955 385 L HA -0.152 4.187 4.340 -0.002 0.000 0.213 385 L C 2.288 179.165 176.870 0.011 0.000 1.072 385 L CA 1.978 56.832 54.840 0.024 0.000 0.755 385 L CB -1.096 40.913 42.059 -0.084 0.000 0.888 385 L HN 0.290 nan 8.230 nan 0.000 0.432 386 L N 0.470 121.684 121.223 -0.015 0.000 1.978 386 L HA -0.281 4.058 4.340 -0.002 0.000 0.218 386 L C 2.740 179.619 176.870 0.014 0.000 1.075 386 L CA 2.768 57.600 54.840 -0.013 0.000 0.767 386 L CB -1.008 41.039 42.059 -0.020 0.000 0.890 386 L HN 0.593 nan 8.230 nan 0.000 0.434 387 K N -2.382 118.032 120.400 0.023 0.000 2.147 387 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 387 K C 1.641 178.282 176.600 0.069 0.000 1.049 387 K CA 1.878 58.185 56.287 0.033 0.000 0.936 387 K CB -0.864 31.652 32.500 0.027 0.000 0.722 387 K HN 0.347 nan 8.250 nan 0.000 0.446 388 T N 1.100 115.715 114.554 0.100 0.000 2.915 388 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 388 T C 1.957 176.803 174.700 0.244 0.000 1.071 388 T CA 1.033 63.250 62.100 0.196 0.000 1.132 388 T CB -0.072 68.901 68.868 0.175 0.000 0.878 388 T HN 0.052 nan 8.240 nan 0.000 0.479 389 V N 1.878 121.863 119.914 0.119 0.000 2.358 389 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 389 V C 2.205 178.361 176.094 0.103 0.000 1.047 389 V CA 1.727 64.077 62.300 0.084 0.000 1.035 389 V CB -0.554 31.275 31.823 0.010 0.000 0.658 389 V HN 0.392 nan 8.190 nan 0.000 0.452 390 D N -0.160 120.280 120.400 0.066 0.000 2.097 390 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 390 D C 2.177 178.498 176.300 0.035 0.000 0.989 390 D CA 1.236 55.256 54.000 0.034 0.000 0.827 390 D CB -0.222 40.586 40.800 0.012 0.000 0.966 390 D HN 0.473 nan 8.370 nan 0.000 0.456 391 E N -0.562 119.663 120.200 0.040 0.000 2.086 391 E HA -0.222 4.127 4.350 -0.002 0.000 0.200 391 E C 1.357 177.843 176.600 -0.191 0.000 1.012 391 E CA 1.206 57.542 56.400 -0.106 0.000 0.812 391 E CB -0.156 29.427 29.700 -0.196 0.000 0.743 391 E HN 0.502 nan 8.360 nan 0.000 0.453 392 Y N -0.192 120.099 120.300 -0.015 0.000 2.466 392 Y HA 0.112 4.661 4.550 -0.001 0.000 0.272 392 Y C 0.262 176.147 175.900 -0.025 0.000 1.169 392 Y CA -0.156 57.933 58.100 -0.018 0.000 1.285 392 Y CB 0.419 38.869 38.460 -0.017 0.000 1.078 392 Y HN -0.087 nan 8.280 nan 0.000 0.523 393 Q N -0.093 119.763 119.800 0.093 0.000 2.452 393 Q HA -0.203 4.136 4.340 -0.002 0.000 0.318 393 Q C 0.142 176.162 176.000 0.033 0.000 1.386 393 Q CA 0.445 56.271 55.803 0.038 0.000 0.872 393 Q CB -1.351 27.396 28.738 0.014 0.000 1.151 393 Q HN 0.516 nan 8.270 nan 0.000 0.417 394 A N 0.135 122.978 122.820 0.039 0.000 2.407 394 A HA 0.234 4.553 4.320 -0.002 0.000 0.248 394 A C 0.616 178.166 177.584 -0.056 0.000 1.082 394 A CA 0.334 52.366 52.037 -0.008 0.000 0.785 394 A CB 0.418 19.407 19.000 -0.019 0.000 1.020 394 A HN 0.354 nan 8.150 nan 0.000 0.489 395 D N -0.152 120.202 120.400 -0.077 0.000 2.262 395 D HA 0.203 4.842 4.640 -0.002 0.000 0.212 395 D C 0.199 176.400 176.300 -0.165 0.000 0.964 395 D CA 0.953 54.883 54.000 -0.116 0.000 0.875 395 D CB 0.100 40.846 40.800 -0.089 0.000 0.996 395 D HN 0.594 nan 8.370 nan 0.000 0.497 396 I N 0.420 120.914 120.570 -0.128 0.000 2.969 396 I HA 0.305 4.474 4.170 -0.002 0.000 0.307 396 I C -1.281 174.795 176.117 -0.067 0.000 1.149 396 I CA -1.286 59.942 61.300 -0.120 0.000 1.008 396 I CB 2.695 40.627 38.000 -0.112 0.000 1.232 396 I HN -0.154 nan 8.210 nan 0.000 0.435 397 L N 5.149 126.375 121.223 0.006 0.000 2.322 397 L HA 0.655 4.994 4.340 -0.002 0.000 0.281 397 L C -1.403 175.571 176.870 0.173 0.000 1.014 397 L CA -0.424 54.459 54.840 0.071 0.000 0.815 397 L CB 1.690 43.788 42.059 0.065 0.000 1.247 397 L HN 0.632 nan 8.230 nan 0.000 0.421 398 I N 5.116 125.732 120.570 0.078 0.000 2.447 398 I HA 0.530 4.700 4.170 -0.002 0.000 0.287 398 I C 0.265 176.444 176.117 0.103 0.000 1.023 398 I CA 0.041 61.336 61.300 -0.008 0.000 1.083 398 I CB 1.869 39.785 38.000 -0.141 0.000 1.245 398 I HN 0.847 nan 8.210 nan 0.000 0.434 399 A N 4.523 127.459 122.820 0.194 0.000 2.458 399 A HA 0.648 4.967 4.320 -0.002 0.000 0.152 399 A C 0.468 178.187 177.584 0.226 0.000 1.790 399 A CA 0.357 52.536 52.037 0.237 0.000 1.327 399 A CB 0.198 19.335 19.000 0.228 0.000 1.572 399 A HN 1.176 nan 8.150 nan 0.000 0.416 400 G N -1.489 107.479 108.800 0.281 0.000 2.576 400 G HA2 0.412 4.371 3.960 -0.002 0.000 0.686 400 G HA3 0.412 4.371 3.960 -0.002 0.000 0.686 400 G C 0.949 176.031 174.900 0.304 0.000 1.242 400 G CA 0.261 45.502 45.100 0.235 0.000 0.819 400 G HN 1.506 nan 8.290 nan 0.000 0.655 401 G N 0.101 109.050 108.800 0.247 0.000 2.562 401 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.223 401 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.223 401 G C 1.638 176.624 174.900 0.144 0.000 1.102 401 G CA 1.823 47.060 45.100 0.229 0.000 0.742 401 G HN 0.866 nan 8.290 nan 0.000 0.587 402 R N 0.374 120.933 120.500 0.098 0.000 2.070 402 R HA -0.076 4.263 4.340 -0.002 0.000 0.233 402 R C 1.512 177.796 176.300 -0.026 0.000 1.137 402 R CA 1.584 57.711 56.100 0.045 0.000 0.945 402 R CB -0.147 30.172 30.300 0.032 0.000 0.845 402 R HN 0.369 nan 8.270 nan 0.000 0.430 403 N N -0.061 118.582 118.700 -0.094 0.000 2.362 403 N HA -0.018 4.721 4.740 -0.002 0.000 0.204 403 N C 0.975 176.151 175.510 -0.557 0.000 1.166 403 N CA 0.215 53.111 53.050 -0.256 0.000 0.831 403 N CB 0.140 38.454 38.487 -0.288 0.000 1.008 403 N HN 0.305 nan 8.380 nan 0.000 0.472 404 M N -0.605 118.642 119.600 -0.588 0.000 2.098 404 M HA -0.082 4.397 4.480 -0.002 0.000 0.262 404 M C 1.001 176.846 176.300 -0.759 0.000 1.072 404 M CA 1.583 56.172 55.300 -1.186 0.000 1.133 404 M CB -0.058 32.273 32.600 -0.448 0.000 1.344 404 M HN 0.040 nan 8.290 nan 0.000 0.414 405 Y N 0.492 120.623 120.300 -0.281 0.000 2.439 405 Y HA -0.127 4.422 4.550 -0.002 0.000 0.292 405 Y C 2.873 178.679 175.900 -0.156 0.000 1.130 405 Y CA 1.776 59.780 58.100 -0.160 0.000 1.254 405 Y CB -0.862 37.546 38.460 -0.086 0.000 1.000 405 Y HN 0.498 nan 8.280 nan 0.000 0.554 406 T N -2.452 112.047 114.554 -0.091 0.000 2.867 406 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 406 T C 2.127 176.742 174.700 -0.141 0.000 1.057 406 T CA 1.036 63.076 62.100 -0.101 0.000 1.136 406 T CB -0.448 68.344 68.868 -0.127 0.000 0.874 406 T HN 0.253 nan 8.240 nan 0.000 0.466 407 A N 1.300 123.958 122.820 -0.270 0.000 1.872 407 A HA 0.223 4.542 4.320 -0.002 0.000 0.214 407 A C 2.325 179.844 177.584 -0.108 0.000 1.187 407 A CA 1.264 53.156 52.037 -0.241 0.000 0.614 407 A CB -0.977 17.767 19.000 -0.427 0.000 0.826 407 A HN 0.444 nan 8.150 nan 0.000 0.442 408 L N -0.022 121.142 121.223 -0.099 0.000 1.994 408 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 408 L C 2.399 179.347 176.870 0.131 0.000 1.071 408 L CA 1.912 56.806 54.840 0.091 0.000 0.745 408 L CB -0.322 41.721 42.059 -0.027 0.000 0.892 408 L HN 0.230 nan 8.230 nan 0.000 0.431 409 K N -0.783 119.662 120.400 0.076 0.000 2.155 409 K HA 0.048 4.367 4.320 -0.002 0.000 0.203 409 K C 1.599 178.234 176.600 0.058 0.000 1.052 409 K CA 1.068 57.405 56.287 0.083 0.000 0.948 409 K CB -0.630 31.918 32.500 0.080 0.000 0.728 409 K HN 0.400 nan 8.250 nan 0.000 0.448 410 G N 1.638 110.453 108.800 0.025 0.000 3.340 410 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.240 410 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.240 410 G C -0.095 174.816 174.900 0.019 0.000 1.327 410 G CA -0.361 44.745 45.100 0.010 0.000 1.170 410 G HN 0.177 nan 8.290 nan 0.000 0.520 411 R N -1.920 118.632 120.500 0.088 0.000 3.387 411 R HA -0.173 4.166 4.340 -0.002 0.000 0.254 411 R C -0.321 175.962 176.300 -0.027 0.000 1.006 411 R CA 0.636 56.833 56.100 0.162 0.000 0.677 411 R CB -2.367 28.019 30.300 0.142 0.000 1.063 411 R HN 0.262 nan 8.270 nan 0.000 0.453 412 V N 0.063 119.875 119.914 -0.170 0.000 2.495 412 V HA 0.437 4.557 4.120 -0.002 0.000 0.298 412 V C -1.908 173.758 176.094 -0.714 0.000 1.031 412 V CA -2.339 59.698 62.300 -0.439 0.000 0.871 412 V CB 2.319 34.009 31.823 -0.222 0.000 0.988 412 V HN -0.066 nan 8.190 nan 0.000 0.432 413 P HA 0.152 nan 4.420 nan 0.000 0.267 413 P C -1.056 176.217 177.300 -0.046 0.000 1.201 413 P CA 0.382 63.046 63.100 -0.726 0.000 0.775 413 P CB 0.344 31.666 31.700 -0.629 0.000 0.854 414 F N 2.238 122.177 119.950 -0.019 0.000 2.613 414 F HA 0.683 5.209 4.527 -0.001 0.000 0.310 414 F C -1.625 174.158 175.800 -0.029 0.000 1.085 414 F CA -1.117 56.863 58.000 -0.033 0.000 0.945 414 F CB 1.544 40.537 39.000 -0.011 0.000 1.298 414 F HN 0.086 nan 8.300 nan 0.000 0.455 415 L N 4.722 125.350 121.223 -0.991 0.000 2.611 415 L HA 0.289 4.629 4.340 -0.002 0.000 0.263 415 L C -1.325 174.924 176.870 -1.034 0.000 0.969 415 L CA -0.646 53.697 54.840 -0.828 0.000 0.894 415 L CB 1.048 42.818 42.059 -0.482 0.000 1.229 415 L HN 0.581 nan 8.230 nan 0.000 0.416 416 D N 4.292 124.193 120.400 -0.832 0.000 2.533 416 D HA -0.010 4.629 4.640 -0.002 0.000 0.236 416 D C 0.255 176.482 176.300 -0.123 0.000 1.137 416 D CA 0.240 54.020 54.000 -0.366 0.000 0.867 416 D CB 1.005 41.833 40.800 0.046 0.000 1.170 416 D HN 0.291 nan 8.370 nan 0.000 0.474 417 I N 4.884 125.421 120.570 -0.054 0.000 2.204 417 I HA 0.104 4.273 4.170 -0.002 0.000 0.285 417 I C 0.043 176.210 176.117 0.084 0.000 1.112 417 I CA -0.084 61.217 61.300 0.002 0.000 1.502 417 I CB -1.281 36.699 38.000 -0.033 0.000 1.499 417 I HN 0.159 nan 8.210 nan 0.000 0.661 418 N N 2.331 121.132 118.700 0.168 0.000 2.410 418 N HA 0.128 4.867 4.740 -0.002 0.000 0.287 418 N C 0.705 176.337 175.510 0.202 0.000 1.044 418 N CA -0.347 52.798 53.050 0.159 0.000 0.881 418 N CB 2.203 40.756 38.487 0.110 0.000 1.405 418 N HN 0.168 nan 8.380 nan 0.000 0.490 419 Q N 1.380 121.292 119.800 0.188 0.000 2.364 419 Q HA -0.117 4.222 4.340 -0.002 0.000 0.207 419 Q C 1.668 177.693 176.000 0.042 0.000 0.970 419 Q CA 1.281 57.185 55.803 0.168 0.000 0.888 419 Q CB 0.097 29.018 28.738 0.306 0.000 0.951 419 Q HN 0.731 nan 8.270 nan 0.000 0.469 420 E N -0.559 119.655 120.200 0.024 0.000 2.160 420 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 420 E C 0.877 177.405 176.600 -0.120 0.000 0.991 420 E CA 0.435 56.813 56.400 -0.037 0.000 0.810 420 E CB 0.015 29.697 29.700 -0.030 0.000 0.742 420 E HN 0.112 nan 8.360 nan 0.000 0.466 421 R N 0.610 121.004 120.500 -0.175 0.000 2.951 421 R HA -0.007 4.332 4.340 -0.002 0.000 0.141 421 R C 1.453 177.419 176.300 -0.557 0.000 0.691 421 R CA 0.928 56.791 56.100 -0.395 0.000 1.548 421 R CB -0.222 29.780 30.300 -0.496 0.000 0.559 421 R HN 0.181 nan 8.270 nan 0.000 0.572 422 E N -0.642 118.974 120.200 -0.974 0.000 2.526 422 E HA 0.120 4.469 4.350 -0.002 0.000 0.208 422 E C -0.923 175.324 176.600 -0.588 0.000 0.997 422 E CA -0.135 55.868 56.400 -0.662 0.000 0.961 422 E CB 0.257 29.678 29.700 -0.465 0.000 1.030 422 E HN 0.308 nan 8.360 nan 0.000 0.483 423 F N -2.097 117.683 119.950 -0.284 0.000 2.507 423 F HA 0.766 5.292 4.527 -0.002 0.000 0.325 423 F C 0.991 176.346 175.800 -0.741 0.000 1.116 423 F CA -0.665 57.057 58.000 -0.464 0.000 0.930 423 F CB 1.880 40.577 39.000 -0.506 0.000 1.146 423 F HN -0.095 nan 8.300 nan 0.000 0.447 424 G N 1.366 109.948 108.800 -0.363 0.000 2.425 424 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.177 424 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.177 424 G C 0.003 174.968 174.900 0.108 0.000 0.999 424 G CA -0.461 44.572 45.100 -0.111 0.000 0.723 424 G HN 0.580 nan 8.290 nan 0.000 0.491 425 Y N 1.778 122.251 120.300 0.289 0.000 2.502 425 Y HA 0.683 5.232 4.550 -0.002 0.000 0.295 425 Y C 1.679 177.759 175.900 0.300 0.000 1.193 425 Y CA -0.176 58.086 58.100 0.270 0.000 1.295 425 Y CB -0.342 38.276 38.460 0.264 0.000 1.059 425 Y HN 0.522 nan 8.280 nan 0.000 0.514 426 A N -0.519 122.507 122.820 0.344 0.000 2.282 426 A HA 0.787 5.106 4.320 -0.002 0.000 0.324 426 A C 0.995 178.622 177.584 0.072 0.000 1.119 426 A CA -0.079 52.035 52.037 0.128 0.000 0.880 426 A CB -0.015 18.931 19.000 -0.089 0.000 1.294 426 A HN 0.504 nan 8.150 nan 0.000 0.493 427 G N -1.506 107.294 108.800 0.001 0.000 2.749 427 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.242 427 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.242 427 G C 0.299 175.105 174.900 -0.156 0.000 1.364 427 G CA 0.777 45.812 45.100 -0.108 0.000 0.888 427 G HN 1.041 nan 8.290 nan 0.000 0.566 428 Y N -0.004 120.307 120.300 0.019 0.000 2.181 428 Y HA -0.040 4.509 4.550 -0.002 0.000 0.288 428 Y C 2.835 178.687 175.900 -0.081 0.000 1.146 428 Y CA 2.071 60.165 58.100 -0.010 0.000 1.164 428 Y CB -0.098 38.359 38.460 -0.005 0.000 0.982 428 Y HN 0.514 nan 8.280 nan 0.000 0.515 429 D N -0.844 119.518 120.400 -0.064 0.000 2.323 429 D HA -0.031 4.608 4.640 -0.002 0.000 0.209 429 D C 2.278 178.406 176.300 -0.286 0.000 0.973 429 D CA 0.933 54.787 54.000 -0.244 0.000 0.874 429 D CB -0.233 40.304 40.800 -0.438 0.000 0.930 429 D HN 0.464 nan 8.370 nan 0.000 0.521 430 G N 1.486 110.166 108.800 -0.200 0.000 2.446 430 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 430 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 430 G C 1.649 176.607 174.900 0.096 0.000 1.168 430 G CA 0.358 45.487 45.100 0.049 0.000 0.771 430 G HN 0.173 nan 8.290 nan 0.000 0.551 431 M N 0.204 119.832 119.600 0.047 0.000 2.267 431 M HA 0.003 4.482 4.480 -0.002 0.000 0.263 431 M C 2.396 178.648 176.300 -0.080 0.000 1.063 431 M CA 0.675 55.977 55.300 0.003 0.000 1.090 431 M CB -0.446 32.155 32.600 0.000 0.000 1.392 431 M HN 0.100 nan 8.290 nan 0.000 0.422 432 L N 0.777 121.949 121.223 -0.085 0.000 2.081 432 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 432 L C 2.602 179.349 176.870 -0.205 0.000 1.080 432 L CA 1.949 56.689 54.840 -0.166 0.000 0.754 432 L CB -1.261 40.741 42.059 -0.095 0.000 0.893 432 L HN 0.481 nan 8.230 nan 0.000 0.433 433 E N -0.496 119.671 120.200 -0.055 0.000 2.460 433 E HA -0.108 4.241 4.350 -0.002 0.000 0.200 433 E C 2.131 178.750 176.600 0.032 0.000 1.011 433 E CA 0.028 56.419 56.400 -0.016 0.000 0.912 433 E CB -0.341 29.413 29.700 0.091 0.000 0.953 433 E HN 0.289 nan 8.360 nan 0.000 0.494 434 L N 1.251 122.501 121.223 0.045 0.000 1.994 434 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 434 L C 2.325 179.055 176.870 -0.233 0.000 1.071 434 L CA 1.484 56.236 54.840 -0.148 0.000 0.745 434 L CB -0.718 41.199 42.059 -0.236 0.000 0.892 434 L HN -0.014 nan 8.230 nan 0.000 0.431 435 V N -0.125 119.623 119.914 -0.277 0.000 2.261 435 V HA -0.323 3.796 4.120 -0.002 0.000 0.246 435 V C 2.723 178.591 176.094 -0.377 0.000 1.047 435 V CA 2.166 64.262 62.300 -0.340 0.000 1.015 435 V CB -0.645 30.876 31.823 -0.503 0.000 0.642 435 V HN 0.447 nan 8.190 nan 0.000 0.446 436 R N -0.137 120.037 120.500 -0.544 0.000 2.112 436 R HA -0.225 4.114 4.340 -0.002 0.000 0.242 436 R C 2.445 178.686 176.300 -0.098 0.000 1.137 436 R CA 1.894 57.799 56.100 -0.325 0.000 0.944 436 R CB -0.505 29.658 30.300 -0.228 0.000 0.857 436 R HN 0.493 nan 8.270 nan 0.000 0.435 437 Q N 0.402 120.134 119.800 -0.114 0.000 2.170 437 Q HA -0.132 4.207 4.340 -0.002 0.000 0.203 437 Q C 2.280 178.205 176.000 -0.125 0.000 0.976 437 Q CA 1.366 57.092 55.803 -0.129 0.000 0.858 437 Q CB -0.253 28.348 28.738 -0.227 0.000 0.907 437 Q HN 0.382 nan 8.270 nan 0.000 0.433 438 L N -0.368 120.772 121.223 -0.138 0.000 2.005 438 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 438 L C 2.742 179.613 176.870 0.003 0.000 1.072 438 L CA 1.314 56.097 54.840 -0.096 0.000 0.744 438 L CB -0.812 41.178 42.059 -0.116 0.000 0.895 438 L HN 0.185 nan 8.230 nan 0.000 0.433 439 C N 0.260 119.597 119.300 0.061 0.000 2.393 439 C HA -0.224 4.235 4.460 -0.002 0.000 0.276 439 C C 2.749 177.817 174.990 0.130 0.000 1.215 439 C CA 0.706 59.809 59.018 0.141 0.000 1.743 439 C CB -1.131 26.782 27.740 0.289 0.000 2.044 439 C HN 0.680 nan 8.230 nan 0.000 0.464 440 I N 2.999 123.634 120.570 0.109 0.000 2.113 440 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 440 I C 2.437 178.627 176.117 0.121 0.000 1.064 440 I CA 2.971 64.331 61.300 0.101 0.000 1.320 440 I CB -1.548 36.496 38.000 0.073 0.000 1.028 440 I HN 0.461 nan 8.210 nan 0.000 0.406 441 T N 1.577 116.214 114.554 0.139 0.000 2.668 441 T HA -0.083 4.267 4.350 -0.002 0.000 0.262 441 T C 1.679 176.652 174.700 0.455 0.000 1.045 441 T CA 1.530 63.810 62.100 0.300 0.000 1.152 441 T CB -1.203 67.842 68.868 0.295 0.000 0.864 441 T HN 0.498 nan 8.240 nan 0.000 0.419 442 L N 0.389 121.745 121.223 0.221 0.000 2.650 442 L HA 0.453 4.792 4.340 -0.002 0.000 0.235 442 L C 1.030 177.995 176.870 0.160 0.000 1.149 442 L CA 0.512 55.431 54.840 0.132 0.000 0.887 442 L CB -1.279 40.776 42.059 -0.007 0.000 1.021 442 L HN 0.334 nan 8.230 nan 0.000 0.441 443 E N -1.091 119.229 120.200 0.200 0.000 2.758 443 E HA 0.179 4.528 4.350 -0.002 0.000 0.215 443 E C -0.484 176.219 176.600 0.170 0.000 0.985 443 E CA -0.290 56.203 56.400 0.156 0.000 1.102 443 E CB 0.472 30.239 29.700 0.111 0.000 1.042 443 E HN 0.430 nan 8.360 nan 0.000 0.480 444 C N 1.768 121.225 119.300 0.261 0.000 2.415 444 C HA 0.270 4.729 4.460 -0.002 0.000 0.369 444 C C -1.398 173.647 174.990 0.092 0.000 1.279 444 C CA -1.862 57.216 59.018 0.100 0.000 1.886 444 C CB 0.346 28.038 27.740 -0.080 0.000 2.468 444 C HN 0.200 nan 8.230 nan 0.000 0.553 445 P HA -0.046 nan 4.420 nan 0.000 0.234 445 P C 1.235 178.520 177.300 -0.025 0.000 1.167 445 P CA 0.781 63.896 63.100 0.026 0.000 0.763 445 P CB 0.034 31.739 31.700 0.008 0.000 0.835 446 V N -2.510 117.309 119.914 -0.159 0.000 2.809 446 V HA -0.137 3.983 4.120 -0.002 0.000 0.256 446 V C 1.849 177.844 176.094 -0.164 0.000 1.080 446 V CA 1.221 63.381 62.300 -0.234 0.000 1.102 446 V CB -1.248 30.330 31.823 -0.408 0.000 0.705 446 V HN 0.193 nan 8.190 nan 0.000 0.475 447 W N 0.662 121.969 121.300 0.012 0.000 2.379 447 W HA -0.164 4.495 4.660 -0.002 0.000 0.307 447 W C 2.549 179.073 176.519 0.009 0.000 1.200 447 W CA 1.228 58.579 57.345 0.010 0.000 1.297 447 W CB -0.165 29.302 29.460 0.011 0.000 1.140 447 W HN 0.212 nan 8.180 nan 0.000 0.507 448 E N 0.809 121.150 120.200 0.234 0.000 2.204 448 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 448 E C 2.022 178.677 176.600 0.090 0.000 0.990 448 E CA 1.453 57.934 56.400 0.134 0.000 0.821 448 E CB -0.240 29.517 29.700 0.095 0.000 0.750 448 E HN 0.131 nan 8.360 nan 0.000 0.477 449 A N 0.454 123.314 122.820 0.066 0.000 2.235 449 A HA 0.181 4.500 4.320 -0.002 0.000 0.208 449 A C 0.714 178.321 177.584 0.037 0.000 1.172 449 A CA 0.699 52.755 52.037 0.032 0.000 0.786 449 A CB -0.352 18.647 19.000 -0.001 0.000 0.804 449 A HN 0.215 nan 8.150 nan 0.000 0.479 450 V N 0.000 119.958 119.914 0.073 0.000 2.409 450 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 450 V CA 0.000 62.346 62.300 0.077 0.000 1.235 450 V CB 0.000 31.868 31.823 0.075 0.000 1.184 450 V HN 0.000 nan 8.190 nan 0.000 0.556