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 2clx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.131 55.300 -0.282 0.000 0.988 1 M CB 0.000 32.355 32.600 -0.408 0.000 1.302 2 E N -0.204 119.952 120.200 -0.073 0.000 4.807 2 E HA -0.258 4.095 4.350 0.004 0.000 0.171 2 E C 0.366 176.891 176.600 -0.124 0.000 1.266 2 E CA 2.352 58.705 56.400 -0.077 0.000 2.327 2 E CB -1.115 28.541 29.700 -0.075 0.000 1.829 2 E HN 0.789 nan 8.360 nan 0.000 0.414 3 N N -0.555 118.021 118.700 -0.206 0.000 2.461 3 N HA 0.049 4.791 4.740 0.004 0.000 0.188 3 N C -0.343 174.720 175.510 -0.745 0.000 1.134 3 N CA 0.635 53.404 53.050 -0.468 0.000 0.878 3 N CB 0.249 38.371 38.487 -0.607 0.000 0.972 3 N HN 0.099 nan 8.380 nan 0.000 0.456 4 F N 0.861 120.740 119.950 -0.119 0.000 2.477 4 F HA 0.235 4.764 4.527 0.003 0.000 0.335 4 F C 0.369 176.108 175.800 -0.102 0.000 1.130 4 F CA -1.167 56.768 58.000 -0.109 0.000 0.948 4 F CB 1.534 40.456 39.000 -0.130 0.000 1.154 4 F HN -0.278 nan 8.300 nan 0.000 0.439 5 Q N 4.513 124.343 119.800 0.050 0.000 2.323 5 Q HA 0.178 4.520 4.340 0.004 0.000 0.257 5 Q C -0.621 175.401 176.000 0.038 0.000 1.022 5 Q CA -0.058 55.758 55.803 0.021 0.000 0.919 5 Q CB 0.496 29.230 28.738 -0.005 0.000 1.220 5 Q HN 0.458 nan 8.270 nan 0.000 0.427 6 K N 2.847 123.247 120.400 0.000 0.000 2.416 6 K HA 0.056 4.379 4.320 0.004 0.000 0.283 6 K C 0.492 177.114 176.600 0.038 0.000 1.037 6 K CA 0.099 56.382 56.287 -0.007 0.000 0.995 6 K CB 1.083 33.485 32.500 -0.164 0.000 0.938 6 K HN 0.590 nan 8.250 nan 0.000 0.475 7 V N 1.882 121.843 119.914 0.079 0.000 3.455 7 V HA 0.097 4.219 4.120 0.004 0.000 0.250 7 V C -0.200 175.954 176.094 0.100 0.000 1.230 7 V CA 0.894 63.228 62.300 0.057 0.000 1.105 7 V CB 0.007 31.829 31.823 -0.002 0.000 0.850 7 V HN 0.979 nan 8.190 nan 0.000 0.461 8 E N 0.253 120.556 120.200 0.172 0.000 2.392 8 E HA 0.309 4.661 4.350 0.004 0.000 0.281 8 E C -1.213 175.456 176.600 0.116 0.000 1.088 8 E CA -0.938 55.562 56.400 0.167 0.000 0.850 8 E CB 0.934 30.677 29.700 0.072 0.000 1.267 8 E HN 0.225 nan 8.360 nan 0.000 0.438 9 K N 1.973 122.294 120.400 -0.133 0.000 2.218 9 K HA 0.374 4.696 4.320 0.004 0.000 0.276 9 K C 0.475 176.935 176.600 -0.232 0.000 1.022 9 K CA -0.204 55.725 56.287 -0.596 0.000 0.946 9 K CB 0.674 32.798 32.500 -0.626 0.000 1.000 9 K HN 0.686 nan 8.250 nan 0.000 0.468 10 I N -0.236 120.211 120.570 -0.206 0.000 4.310 10 I HA 0.460 4.632 4.170 0.004 0.000 0.328 10 I C 0.066 176.146 176.117 -0.061 0.000 1.406 10 I CA -0.494 60.773 61.300 -0.055 0.000 1.174 10 I CB 0.941 38.978 38.000 0.062 0.000 1.279 10 I HN 0.647 nan 8.210 nan 0.000 0.471 11 G N 1.462 110.200 108.800 -0.104 0.000 2.473 11 G HA2 0.405 4.367 3.960 0.004 0.000 0.298 11 G HA3 0.405 4.367 3.960 0.004 0.000 0.298 11 G C -1.614 173.266 174.900 -0.034 0.000 1.575 11 G CA -0.493 44.571 45.100 -0.059 0.000 0.846 11 G HN 0.218 nan 8.290 nan 0.000 0.585 12 E N 0.928 121.142 120.200 0.023 0.000 3.074 12 E HA 0.378 4.730 4.350 0.004 0.000 0.287 12 E C 0.737 177.418 176.600 0.135 0.000 1.194 12 E CA -0.620 55.880 56.400 0.167 0.000 0.836 12 E CB 1.526 31.315 29.700 0.148 0.000 1.468 12 E HN 0.775 nan 8.360 nan 0.000 0.383 13 G N 0.742 109.582 108.800 0.066 0.000 2.590 13 G HA2 -0.074 3.889 3.960 0.004 0.000 0.276 13 G HA3 -0.074 3.889 3.960 0.004 0.000 0.276 13 G C 1.243 176.114 174.900 -0.048 0.000 1.337 13 G CA 0.527 45.617 45.100 -0.017 0.000 1.030 13 G HN 0.348 nan 8.290 nan 0.000 0.534 14 T N -2.912 111.475 114.554 -0.278 0.000 2.915 14 T HA -0.119 4.233 4.350 0.004 0.000 0.269 14 T C 1.763 176.211 174.700 -0.419 0.000 1.071 14 T CA 1.859 63.706 62.100 -0.423 0.000 1.132 14 T CB -0.327 68.137 68.868 -0.673 0.000 0.878 14 T HN 0.426 nan 8.240 nan 0.000 0.479 15 Y N 1.308 121.578 120.300 -0.050 0.000 2.509 15 Y HA 0.586 5.138 4.550 0.003 0.000 0.270 15 Y C 1.623 177.277 175.900 -0.410 0.000 1.103 15 Y CA -0.309 57.654 58.100 -0.229 0.000 1.278 15 Y CB 0.226 38.456 38.460 -0.383 0.000 1.087 15 Y HN 0.593 nan 8.280 nan 0.000 0.542 16 G N -0.972 107.582 108.800 -0.410 0.000 2.321 16 G HA2 0.354 4.316 3.960 0.004 0.000 0.296 16 G HA3 0.354 4.316 3.960 0.004 0.000 0.296 16 G C -1.782 172.752 174.900 -0.609 0.000 1.287 16 G CA -0.817 43.660 45.100 -1.038 0.000 0.846 16 G HN -0.176 nan 8.290 nan 0.000 0.508 17 V N 0.027 119.669 119.914 -0.452 0.000 2.614 17 V HA 0.483 4.605 4.120 0.004 0.000 0.291 17 V C 0.542 176.659 176.094 0.037 0.000 1.049 17 V CA -0.560 61.723 62.300 -0.030 0.000 1.038 17 V CB 1.146 33.088 31.823 0.198 0.000 0.980 17 V HN 0.644 nan 8.190 nan 0.000 0.481 18 V N 4.817 124.729 119.914 -0.004 0.000 2.394 18 V HA 0.444 4.567 4.120 0.004 0.000 0.282 18 V C -0.755 175.282 176.094 -0.095 0.000 1.031 18 V CA -0.577 61.746 62.300 0.038 0.000 0.881 18 V CB 0.851 32.692 31.823 0.030 0.000 0.982 18 V HN 0.725 nan 8.190 nan 0.000 0.451 19 Y N 2.492 122.832 120.300 0.067 0.000 2.429 19 Y HA 0.438 4.990 4.550 0.003 0.000 0.342 19 Y C 0.410 176.341 175.900 0.051 0.000 1.004 19 Y CA -0.776 57.356 58.100 0.054 0.000 1.075 19 Y CB 1.867 40.349 38.460 0.036 0.000 1.214 19 Y HN 0.530 nan 8.280 nan 0.000 0.455 20 K N 2.446 122.938 120.400 0.154 0.000 2.368 20 K HA 0.645 4.967 4.320 0.004 0.000 0.282 20 K C -1.023 175.599 176.600 0.035 0.000 1.035 20 K CA 0.007 56.298 56.287 0.007 0.000 0.973 20 K CB 0.248 32.652 32.500 -0.160 0.000 0.957 20 K HN 0.780 nan 8.250 nan 0.000 0.474 21 A N 4.316 127.126 122.820 -0.018 0.000 2.539 21 A HA 0.507 4.829 4.320 0.004 0.000 0.296 21 A C -1.366 176.249 177.584 0.052 0.000 1.073 21 A CA -0.890 51.172 52.037 0.042 0.000 0.700 21 A CB 1.489 20.527 19.000 0.064 0.000 1.296 21 A HN 0.830 nan 8.150 nan 0.000 0.405 22 R N 1.320 121.872 120.500 0.087 0.000 2.445 22 R HA 0.325 4.668 4.340 0.004 0.000 0.308 22 R C -0.596 175.769 176.300 0.108 0.000 0.961 22 R CA -0.625 55.519 56.100 0.073 0.000 0.862 22 R CB 0.848 31.149 30.300 0.002 0.000 1.144 22 R HN 0.798 nan 8.270 nan 0.000 0.447 23 N N 3.281 122.029 118.700 0.080 0.000 2.452 23 N HA -0.021 4.722 4.740 0.004 0.000 0.266 23 N C 0.051 175.433 175.510 -0.213 0.000 1.175 23 N CA 0.387 53.313 53.050 -0.206 0.000 0.945 23 N CB 1.347 39.755 38.487 -0.132 0.000 1.063 23 N HN 0.564 nan 8.380 nan 0.000 0.472 24 K N 2.925 123.148 120.400 -0.296 0.000 2.217 24 K HA 0.003 4.325 4.320 0.004 0.000 0.202 24 K C 1.391 177.898 176.600 -0.155 0.000 1.051 24 K CA 0.448 56.624 56.287 -0.185 0.000 0.952 24 K CB 0.004 32.392 32.500 -0.186 0.000 0.736 24 K HN 0.451 nan 8.250 nan 0.000 0.453 25 L N 0.759 121.869 121.223 -0.189 0.000 1.893 25 L HA -0.109 4.233 4.340 0.004 0.000 0.218 25 L C 1.896 178.705 176.870 -0.102 0.000 1.124 25 L CA 2.450 57.211 54.840 -0.131 0.000 0.850 25 L CB -1.577 40.403 42.059 -0.132 0.000 0.904 25 L HN 0.382 nan 8.230 nan 0.000 0.462 26 T N -1.753 112.744 114.554 -0.094 0.000 2.896 26 T HA -0.062 4.290 4.350 0.004 0.000 0.270 26 T C 1.449 176.130 174.700 -0.031 0.000 1.104 26 T CA 1.529 63.600 62.100 -0.048 0.000 1.115 26 T CB -0.675 68.179 68.868 -0.025 0.000 0.843 26 T HN 0.918 nan 8.240 nan 0.000 0.523 27 G N 1.533 110.310 108.800 -0.038 0.000 2.284 27 G HA2 -0.295 3.667 3.960 0.004 0.000 0.230 27 G HA3 -0.295 3.667 3.960 0.004 0.000 0.230 27 G C -0.026 174.872 174.900 -0.002 0.000 1.021 27 G CA 0.215 45.303 45.100 -0.020 0.000 0.619 27 G HN 1.076 nan 8.290 nan 0.000 0.510 28 E N 0.923 121.132 120.200 0.014 0.000 2.373 28 E HA 0.450 4.802 4.350 0.004 0.000 0.267 28 E C 0.343 176.976 176.600 0.055 0.000 1.032 28 E CA -0.178 56.248 56.400 0.043 0.000 0.889 28 E CB 1.724 31.460 29.700 0.061 0.000 0.984 28 E HN 1.081 nan 8.360 nan 0.000 0.425 29 V N 3.347 123.279 119.914 0.030 0.000 2.439 29 V HA 0.585 4.707 4.120 0.004 0.000 0.282 29 V C -0.180 175.925 176.094 0.019 0.000 1.039 29 V CA -0.204 62.077 62.300 -0.032 0.000 0.913 29 V CB 0.853 32.572 31.823 -0.173 0.000 0.983 29 V HN 0.641 nan 8.190 nan 0.000 0.460 30 V N 2.883 122.809 119.914 0.021 0.000 3.141 30 V HA 1.035 5.157 4.120 0.004 0.000 0.312 30 V C 0.056 176.230 176.094 0.133 0.000 1.157 30 V CA -0.525 61.844 62.300 0.115 0.000 1.041 30 V CB 1.524 33.396 31.823 0.083 0.000 1.071 30 V HN 1.686 nan 8.190 nan 0.000 0.441 31 A N 2.413 125.377 122.820 0.240 0.000 2.288 31 A HA 0.788 5.111 4.320 0.004 0.000 0.320 31 A C -0.674 177.014 177.584 0.174 0.000 1.217 31 A CA -0.580 51.608 52.037 0.252 0.000 0.840 31 A CB 0.814 19.997 19.000 0.305 0.000 1.179 31 A HN 1.076 nan 8.150 nan 0.000 0.504 32 L N 3.124 124.414 121.223 0.112 0.000 2.294 32 L HA 0.446 4.788 4.340 0.004 0.000 0.283 32 L C -0.207 176.763 176.870 0.167 0.000 1.015 32 L CA -0.366 54.489 54.840 0.025 0.000 0.831 32 L CB 1.236 43.227 42.059 -0.113 0.000 1.217 32 L HN 0.851 nan 8.230 nan 0.000 0.420 33 K N 5.805 126.322 120.400 0.194 0.000 2.240 33 K HA 0.261 4.584 4.320 0.004 0.000 0.271 33 K C -0.570 176.105 176.600 0.126 0.000 1.018 33 K CA -0.629 55.770 56.287 0.187 0.000 0.874 33 K CB 1.078 33.729 32.500 0.250 0.000 1.098 33 K HN 0.433 nan 8.250 nan 0.000 0.458 34 K N 6.806 127.243 120.400 0.062 0.000 2.292 34 K HA 0.224 4.546 4.320 0.004 0.000 0.270 34 K C -1.054 175.407 176.600 -0.232 0.000 1.062 34 K CA -0.494 55.729 56.287 -0.106 0.000 0.916 34 K CB 0.549 33.051 32.500 0.003 0.000 1.166 34 K HN 0.625 nan 8.250 nan 0.000 0.458 35 I N 5.402 125.802 120.570 -0.284 0.000 2.315 35 I HA 0.160 4.332 4.170 0.004 0.000 0.291 35 I C -0.075 175.862 176.117 -0.299 0.000 1.006 35 I CA -0.936 60.185 61.300 -0.299 0.000 1.265 35 I CB 0.980 38.786 38.000 -0.324 0.000 1.387 35 I HN 0.517 nan 8.210 nan 0.000 0.475 36 R N 7.659 127.992 120.500 -0.278 0.000 2.291 36 R HA 0.723 5.066 4.340 0.004 0.000 0.333 36 R C -0.815 175.400 176.300 -0.140 0.000 1.082 36 R CA -0.381 55.605 56.100 -0.191 0.000 0.948 36 R CB -0.022 30.186 30.300 -0.154 0.000 1.009 36 R HN 0.676 nan 8.270 nan 0.000 0.460 44 V N 3.733 123.762 119.914 0.191 0.000 2.435 44 V HA 0.557 4.680 4.120 0.004 0.000 0.290 44 V C -2.008 174.078 176.094 -0.014 0.000 1.030 44 V CA -1.213 61.102 62.300 0.025 0.000 0.881 44 V CB 1.463 33.112 31.823 -0.290 0.000 0.983 44 V HN 0.489 nan 8.190 nan 0.000 0.445 45 P HA 0.132 nan 4.420 nan 0.000 0.271 45 P C 0.885 178.162 177.300 -0.039 0.000 1.220 45 P CA -0.034 63.064 63.100 -0.004 0.000 0.768 45 P CB 1.066 32.775 31.700 0.015 0.000 0.848 46 S N 1.834 117.519 115.700 -0.025 0.000 2.399 46 S HA -0.179 4.293 4.470 0.004 0.000 0.231 46 S C 1.709 176.277 174.600 -0.053 0.000 1.022 46 S CA 1.703 59.882 58.200 -0.035 0.000 0.983 46 S CB -1.701 61.494 63.200 -0.007 0.000 0.803 46 S HN 0.604 nan 8.310 nan 0.000 0.480 47 T N 0.228 114.753 114.554 -0.048 0.000 2.788 47 T HA 0.116 4.469 4.350 0.004 0.000 0.268 47 T C 1.962 176.598 174.700 -0.106 0.000 1.044 47 T CA 1.150 63.214 62.100 -0.061 0.000 1.139 47 T CB -0.842 67.998 68.868 -0.047 0.000 0.867 47 T HN 0.580 nan 8.240 nan 0.000 0.454 48 A N 1.733 124.477 122.820 -0.127 0.000 1.897 48 A HA 0.173 4.496 4.320 0.004 0.000 0.215 48 A C 2.410 179.862 177.584 -0.220 0.000 1.181 48 A CA 0.958 52.856 52.037 -0.231 0.000 0.620 48 A CB -0.588 18.300 19.000 -0.187 0.000 0.821 48 A HN 0.455 nan 8.150 nan 0.000 0.443 49 I N -0.287 120.187 120.570 -0.159 0.000 2.163 49 I HA -0.226 3.946 4.170 0.004 0.000 0.243 49 I C 2.561 178.613 176.117 -0.109 0.000 1.085 49 I CA 1.754 62.966 61.300 -0.147 0.000 1.347 49 I CB -1.180 36.733 38.000 -0.145 0.000 1.044 49 I HN 0.316 nan 8.210 nan 0.000 0.408 50 R N 0.464 120.910 120.500 -0.091 0.000 2.092 50 R HA -0.122 4.220 4.340 0.004 0.000 0.231 50 R C 2.256 178.508 176.300 -0.080 0.000 1.119 50 R CA 1.012 57.072 56.100 -0.066 0.000 0.970 50 R CB 0.028 30.298 30.300 -0.050 0.000 0.864 50 R HN 0.399 nan 8.270 nan 0.000 0.440 51 E N -0.028 120.102 120.200 -0.117 0.000 2.046 51 E HA -0.170 4.182 4.350 0.004 0.000 0.190 51 E C 1.920 178.441 176.600 -0.132 0.000 0.982 51 E CA 0.930 57.253 56.400 -0.128 0.000 0.800 51 E CB -0.083 29.504 29.700 -0.189 0.000 0.756 51 E HN 0.210 nan 8.360 nan 0.000 0.449 52 I N 1.450 121.915 120.570 -0.174 0.000 2.286 52 I HA -0.221 3.951 4.170 0.004 0.000 0.248 52 I C 2.256 178.328 176.117 -0.075 0.000 1.115 52 I CA 1.171 62.386 61.300 -0.142 0.000 1.392 52 I CB -0.213 37.698 38.000 -0.149 0.000 1.065 52 I HN -0.091 nan 8.210 nan 0.000 0.418 53 S N -0.052 115.607 115.700 -0.068 0.000 2.402 53 S HA -0.047 4.425 4.470 0.004 0.000 0.229 53 S C 2.006 176.587 174.600 -0.032 0.000 1.021 53 S CA 0.648 58.823 58.200 -0.043 0.000 0.974 53 S CB -0.257 62.922 63.200 -0.035 0.000 0.800 53 S HN 0.327 nan 8.310 nan 0.000 0.484 54 L N 1.332 122.534 121.223 -0.036 0.000 2.043 54 L HA -0.137 4.205 4.340 0.004 0.000 0.212 54 L C 2.106 178.966 176.870 -0.017 0.000 1.075 54 L CA 1.486 56.311 54.840 -0.026 0.000 0.752 54 L CB -1.038 41.004 42.059 -0.027 0.000 0.891 54 L HN 0.378 nan 8.230 nan 0.000 0.432 55 L N -0.550 120.667 121.223 -0.010 0.000 2.261 55 L HA -0.223 4.119 4.340 0.004 0.000 0.216 55 L C 2.453 179.336 176.870 0.023 0.000 1.114 55 L CA 0.991 55.844 54.840 0.022 0.000 0.777 55 L CB -0.453 41.636 42.059 0.051 0.000 0.910 55 L HN 0.250 nan 8.230 nan 0.000 0.440 56 K N -0.179 120.220 120.400 -0.002 0.000 2.362 56 K HA -0.111 4.211 4.320 0.004 0.000 0.200 56 K C 1.311 177.910 176.600 -0.000 0.000 1.046 56 K CA 0.711 56.994 56.287 -0.007 0.000 0.952 56 K CB 0.160 32.648 32.500 -0.019 0.000 0.753 56 K HN 0.257 nan 8.250 nan 0.000 0.466 57 E N 0.151 120.349 120.200 -0.003 0.000 2.481 57 E HA 0.000 4.353 4.350 0.004 0.000 0.198 57 E C 0.008 176.611 176.600 0.005 0.000 1.027 57 E CA 0.033 56.430 56.400 -0.005 0.000 0.900 57 E CB 0.181 29.871 29.700 -0.017 0.000 0.993 57 E HN 0.046 nan 8.360 nan 0.000 0.482 58 L N 2.452 123.689 121.223 0.025 0.000 2.422 58 L HA 0.219 4.562 4.340 0.004 0.000 0.256 58 L C -0.907 176.050 176.870 0.145 0.000 1.202 58 L CA 0.018 54.919 54.840 0.101 0.000 1.119 58 L CB -0.653 41.433 42.059 0.046 0.000 1.383 58 L HN -0.158 nan 8.230 nan 0.000 0.411 59 N N 2.091 120.827 118.700 0.060 0.000 2.400 59 N HA 0.532 5.274 4.740 0.004 0.000 0.288 59 N C -1.266 173.993 175.510 -0.419 0.000 1.024 59 N CA -0.693 52.296 53.050 -0.102 0.000 0.894 59 N CB 1.053 39.491 38.487 -0.082 0.000 1.173 59 N HN 0.480 nan 8.380 nan 0.000 0.487 60 H N 0.934 119.699 119.070 -0.509 0.000 3.079 60 H HA 0.249 4.807 4.556 0.004 0.000 0.356 60 H C -2.278 172.857 175.328 -0.321 0.000 1.221 60 H CA -1.562 54.103 56.048 -0.638 0.000 1.185 60 H CB 1.929 31.099 29.762 -0.987 0.000 1.882 60 H HN 0.316 nan 8.280 nan 0.000 0.543 61 P HA -0.029 nan 4.420 nan 0.000 0.225 61 P C -0.174 177.074 177.300 -0.087 0.000 1.148 61 P CA 1.089 64.019 63.100 -0.283 0.000 0.779 61 P CB 0.210 31.713 31.700 -0.328 0.000 0.780 62 N N -0.932 117.855 118.700 0.145 0.000 2.251 62 N HA 0.107 4.849 4.740 0.004 0.000 0.217 62 N C -0.346 175.196 175.510 0.053 0.000 1.124 62 N CA -0.044 53.072 53.050 0.111 0.000 0.843 62 N CB 0.238 38.799 38.487 0.123 0.000 1.024 62 N HN 0.019 nan 8.380 nan 0.000 0.501 63 I N 1.190 121.783 120.570 0.038 0.000 2.465 63 I HA 0.238 4.410 4.170 0.004 0.000 0.291 63 I C 0.104 176.246 176.117 0.042 0.000 1.014 63 I CA -1.157 60.162 61.300 0.031 0.000 1.093 63 I CB 1.613 39.603 38.000 -0.017 0.000 1.267 63 I HN -0.259 nan 8.210 nan 0.000 0.431 64 V N 6.314 126.262 119.914 0.056 0.000 2.493 64 V HA -0.021 4.101 4.120 0.004 0.000 0.292 64 V C 0.948 177.148 176.094 0.177 0.000 1.016 64 V CA -0.203 62.130 62.300 0.056 0.000 1.097 64 V CB 0.138 31.934 31.823 -0.045 0.000 0.947 64 V HN 0.653 nan 8.190 nan 0.000 0.479 65 K N 4.479 124.976 120.400 0.162 0.000 2.416 65 K HA 0.147 4.470 4.320 0.004 0.000 0.283 65 K C -0.402 176.359 176.600 0.269 0.000 1.037 65 K CA -0.650 55.733 56.287 0.160 0.000 0.995 65 K CB 0.441 32.992 32.500 0.084 0.000 0.938 65 K HN 0.502 nan 8.250 nan 0.000 0.475 66 L N 7.118 128.455 121.223 0.190 0.000 2.342 66 L HA 0.116 4.458 4.340 0.004 0.000 0.285 66 L C 0.447 177.261 176.870 -0.093 0.000 1.095 66 L CA 0.401 55.205 54.840 -0.059 0.000 0.843 66 L CB 0.378 42.401 42.059 -0.060 0.000 1.201 66 L HN 0.817 nan 8.230 nan 0.000 0.445 67 L N 2.999 124.146 121.223 -0.126 0.000 2.068 67 L HA 0.169 4.512 4.340 0.004 0.000 0.204 67 L C 0.257 177.088 176.870 -0.065 0.000 1.076 67 L CA 0.727 55.534 54.840 -0.055 0.000 0.753 67 L CB -0.126 41.927 42.059 -0.010 0.000 0.910 67 L HN 0.602 nan 8.230 nan 0.000 0.439 68 D N -2.064 118.262 120.400 -0.123 0.000 2.648 68 D HA 0.382 5.024 4.640 0.004 0.000 0.244 68 D C -1.427 174.807 176.300 -0.111 0.000 1.244 68 D CA -0.223 53.734 54.000 -0.071 0.000 0.772 68 D CB 3.488 44.289 40.800 0.002 0.000 1.379 68 D HN -0.382 nan 8.370 nan 0.000 0.428 69 V N 1.858 121.745 119.914 -0.046 0.000 2.483 69 V HA 0.511 4.634 4.120 0.004 0.000 0.297 69 V C -0.185 175.941 176.094 0.053 0.000 1.027 69 V CA -0.556 61.733 62.300 -0.019 0.000 0.855 69 V CB 1.681 33.490 31.823 -0.023 0.000 0.995 69 V HN 0.369 nan 8.190 nan 0.000 0.424 70 I N 4.608 125.246 120.570 0.113 0.000 2.420 70 I HA 0.397 4.570 4.170 0.004 0.000 0.282 70 I C -0.226 176.051 176.117 0.267 0.000 1.019 70 I CA -0.291 61.114 61.300 0.176 0.000 1.130 70 I CB 1.037 39.146 38.000 0.181 0.000 1.262 70 I HN 0.658 nan 8.210 nan 0.000 0.454 71 H N 5.564 124.689 119.070 0.092 0.000 2.488 71 H HA 0.377 4.935 4.556 0.003 0.000 0.322 71 H C -0.023 175.354 175.328 0.083 0.000 1.078 71 H CA -0.267 55.826 56.048 0.075 0.000 1.260 71 H CB 1.516 31.302 29.762 0.040 0.000 1.425 71 H HN 0.789 nan 8.280 nan 0.000 0.471 72 T N 0.795 115.293 114.554 -0.093 0.000 3.361 72 T HA 0.174 4.526 4.350 0.004 0.000 0.241 72 T C 0.726 175.306 174.700 -0.201 0.000 0.998 72 T CA -0.361 61.670 62.100 -0.115 0.000 1.215 72 T CB 0.773 69.684 68.868 0.071 0.000 1.196 72 T HN 0.534 nan 8.240 nan 0.000 0.376 73 E N 1.122 121.261 120.200 -0.102 0.000 3.834 73 E HA 0.350 4.703 4.350 0.004 0.000 0.318 73 E C 0.042 176.624 176.600 -0.030 0.000 0.680 73 E CA -0.684 55.666 56.400 -0.084 0.000 1.860 73 E CB 0.128 29.817 29.700 -0.019 0.000 2.061 73 E HN 0.024 nan 8.360 nan 0.000 0.447 74 N N 1.604 120.311 118.700 0.013 0.000 2.585 74 N HA -0.014 4.728 4.740 0.004 0.000 0.213 74 N C -1.056 174.461 175.510 0.011 0.000 1.385 74 N CA 0.710 53.783 53.050 0.039 0.000 0.871 74 N CB -0.117 38.377 38.487 0.012 0.000 1.154 74 N HN 0.108 nan 8.380 nan 0.000 0.474 75 K N 0.624 121.048 120.400 0.041 0.000 2.579 75 K HA 0.308 4.630 4.320 0.004 0.000 0.250 75 K C -0.978 175.612 176.600 -0.017 0.000 0.952 75 K CA -0.398 55.832 56.287 -0.096 0.000 0.857 75 K CB 2.247 34.727 32.500 -0.033 0.000 1.123 75 K HN 0.016 nan 8.250 nan 0.000 0.433 76 L N 4.266 125.357 121.223 -0.220 0.000 2.343 76 L HA 0.460 4.802 4.340 0.004 0.000 0.278 76 L C -1.472 175.225 176.870 -0.288 0.000 0.996 76 L CA -0.916 53.860 54.840 -0.107 0.000 0.831 76 L CB 0.904 42.926 42.059 -0.062 0.000 1.232 76 L HN 0.553 nan 8.230 nan 0.000 0.413 77 Y N 4.491 124.801 120.300 0.017 0.000 2.377 77 Y HA 0.546 5.098 4.550 0.004 0.000 0.339 77 Y C -0.200 175.657 175.900 -0.073 0.000 1.011 77 Y CA -0.694 57.384 58.100 -0.036 0.000 1.093 77 Y CB 1.897 40.317 38.460 -0.065 0.000 1.201 77 Y HN 0.333 nan 8.280 nan 0.000 0.455 78 L N 4.012 125.267 121.223 0.054 0.000 2.341 78 L HA 0.670 5.012 4.340 0.004 0.000 0.278 78 L C -1.053 175.659 176.870 -0.263 0.000 1.005 78 L CA -1.134 53.611 54.840 -0.157 0.000 0.818 78 L CB 1.692 43.674 42.059 -0.129 0.000 1.259 78 L HN 0.324 nan 8.230 nan 0.000 0.418 79 V N 3.284 122.957 119.914 -0.402 0.000 2.334 79 V HA 0.441 4.563 4.120 0.004 0.000 0.281 79 V C -0.426 175.449 176.094 -0.365 0.000 1.016 79 V CA -0.327 61.782 62.300 -0.318 0.000 0.832 79 V CB 1.073 32.732 31.823 -0.274 0.000 0.999 79 V HN 0.383 nan 8.190 nan 0.000 0.439 80 F N 1.265 121.220 119.950 0.008 0.000 2.523 80 F HA 0.435 4.964 4.527 0.003 0.000 0.329 80 F C 0.781 176.617 175.800 0.058 0.000 1.061 80 F CA -1.010 57.012 58.000 0.038 0.000 0.967 80 F CB 1.165 40.193 39.000 0.045 0.000 1.218 80 F HN 0.466 nan 8.300 nan 0.000 0.480 81 E N 1.556 121.928 120.200 0.287 0.000 2.608 81 E HA -0.107 4.245 4.350 0.004 0.000 0.259 81 E C -1.178 175.543 176.600 0.202 0.000 0.951 81 E CA 0.060 56.579 56.400 0.198 0.000 0.945 81 E CB 0.358 30.143 29.700 0.143 0.000 0.916 81 E HN 0.426 nan 8.360 nan 0.000 0.477 82 F N 5.337 125.309 119.950 0.036 0.000 2.411 82 F HA 0.351 4.880 4.527 0.004 0.000 0.350 82 F C -1.025 174.746 175.800 -0.047 0.000 1.114 82 F CA -0.475 57.508 58.000 -0.029 0.000 1.135 82 F CB 0.440 39.390 39.000 -0.083 0.000 1.120 82 F HN 0.332 nan 8.300 nan 0.000 0.495 83 L N 5.559 126.286 121.223 -0.826 0.000 2.323 83 L HA 0.346 4.689 4.340 0.004 0.000 0.265 83 L C 0.061 176.343 176.870 -0.980 0.000 1.012 83 L CA -0.505 53.961 54.840 -0.623 0.000 0.820 83 L CB 1.921 43.788 42.059 -0.320 0.000 1.334 83 L HN 0.596 nan 8.230 nan 0.000 0.427 84 H N -0.778 117.975 119.070 -0.528 0.000 2.551 84 H HA 0.326 4.884 4.556 0.004 0.000 0.271 84 H C -0.240 174.967 175.328 -0.202 0.000 0.984 84 H CA 0.154 55.984 56.048 -0.363 0.000 1.164 84 H CB 0.597 30.324 29.762 -0.058 0.000 1.437 84 H HN 0.451 nan 8.280 nan 0.000 0.550 85 Q N 0.462 120.198 119.800 -0.107 0.000 2.687 85 Q HA 0.193 4.535 4.340 0.004 0.000 0.295 85 Q C -1.725 174.211 176.000 -0.107 0.000 0.920 85 Q CA -1.025 54.736 55.803 -0.069 0.000 0.766 85 Q CB 1.802 30.544 28.738 0.006 0.000 1.467 85 Q HN 0.283 nan 8.270 nan 0.000 0.415 86 D N 0.332 120.694 120.400 -0.062 0.000 2.326 86 D HA 0.204 4.847 4.640 0.004 0.000 0.248 86 D C 0.566 176.859 176.300 -0.011 0.000 1.001 86 D CA -0.710 53.246 54.000 -0.073 0.000 0.961 86 D CB 0.941 41.698 40.800 -0.073 0.000 1.183 86 D HN 0.477 nan 8.370 nan 0.000 0.502 87 L N 0.658 121.860 121.223 -0.035 0.000 2.131 87 L HA -0.056 4.286 4.340 0.004 0.000 0.210 87 L C 2.018 178.958 176.870 0.117 0.000 1.092 87 L CA 1.808 56.680 54.840 0.054 0.000 0.759 87 L CB -0.723 41.329 42.059 -0.013 0.000 0.903 87 L HN 0.681 nan 8.230 nan 0.000 0.435 88 K N -0.423 120.008 120.400 0.051 0.000 2.025 88 K HA -0.189 4.133 4.320 0.004 0.000 0.207 88 K C 2.080 178.729 176.600 0.080 0.000 1.049 88 K CA 1.422 57.747 56.287 0.063 0.000 0.933 88 K CB -0.070 32.446 32.500 0.026 0.000 0.714 88 K HN 0.313 nan 8.250 nan 0.000 0.438 89 K N -0.118 120.329 120.400 0.078 0.000 2.063 89 K HA -0.186 4.136 4.320 0.004 0.000 0.208 89 K C 2.092 178.784 176.600 0.154 0.000 1.048 89 K CA 1.636 57.980 56.287 0.095 0.000 0.928 89 K CB -0.336 32.213 32.500 0.081 0.000 0.713 89 K HN 0.156 nan 8.250 nan 0.000 0.442 90 F N 1.783 121.752 119.950 0.032 0.000 2.146 90 F HA -0.118 4.411 4.527 0.004 0.000 0.298 90 F C 2.202 178.044 175.800 0.069 0.000 1.096 90 F CA 1.321 59.356 58.000 0.058 0.000 1.275 90 F CB -0.153 38.892 39.000 0.076 0.000 1.008 90 F HN -0.065 nan 8.300 nan 0.000 0.480 91 M N -0.140 119.505 119.600 0.075 0.000 2.086 91 M HA -0.235 4.248 4.480 0.004 0.000 0.261 91 M C 1.835 178.105 176.300 -0.049 0.000 1.067 91 M CA 1.946 57.230 55.300 -0.026 0.000 1.116 91 M CB -0.705 31.936 32.600 0.067 0.000 1.348 91 M HN 0.052 nan 8.290 nan 0.000 0.407 92 D N 0.736 121.138 120.400 0.004 0.000 2.092 92 D HA -0.140 4.502 4.640 0.004 0.000 0.193 92 D C 1.929 178.213 176.300 -0.027 0.000 0.994 92 D CA 1.829 55.830 54.000 0.002 0.000 0.828 92 D CB -0.443 40.374 40.800 0.028 0.000 0.963 92 D HN 0.345 nan 8.370 nan 0.000 0.450 93 A N 0.219 123.023 122.820 -0.027 0.000 1.997 93 A HA -0.177 4.146 4.320 0.004 0.000 0.221 93 A C 2.187 179.699 177.584 -0.120 0.000 1.172 93 A CA 1.859 53.868 52.037 -0.046 0.000 0.645 93 A CB -0.376 18.626 19.000 0.003 0.000 0.813 93 A HN 0.180 nan 8.150 nan 0.000 0.454 94 S N -1.090 114.480 115.700 -0.216 0.000 2.597 94 S HA 0.424 4.896 4.470 0.004 0.000 0.224 94 S C 1.726 176.241 174.600 -0.142 0.000 0.955 94 S CA 0.334 58.379 58.200 -0.257 0.000 0.933 94 S CB 0.131 63.044 63.200 -0.479 0.000 0.788 94 S HN 0.745 nan 8.310 nan 0.000 0.488 95 A N 1.634 124.399 122.820 -0.092 0.000 1.972 95 A HA 0.004 4.326 4.320 0.004 0.000 0.219 95 A C 1.955 179.510 177.584 -0.049 0.000 1.169 95 A CA 0.908 52.910 52.037 -0.058 0.000 0.635 95 A CB -0.426 18.552 19.000 -0.035 0.000 0.810 95 A HN 0.448 nan 8.150 nan 0.000 0.446 96 L N -0.187 121.007 121.223 -0.048 0.000 2.083 96 L HA -0.099 4.243 4.340 0.004 0.000 0.209 96 L C 1.872 178.719 176.870 -0.038 0.000 1.083 96 L CA 2.487 57.305 54.840 -0.037 0.000 0.752 96 L CB -1.121 40.918 42.059 -0.034 0.000 0.899 96 L HN 0.506 nan 8.230 nan 0.000 0.433 97 T N -2.172 112.354 114.554 -0.047 0.000 2.975 97 T HA 0.406 4.758 4.350 0.004 0.000 0.257 97 T C 0.796 175.471 174.700 -0.043 0.000 1.003 97 T CA 0.364 62.440 62.100 -0.040 0.000 0.932 97 T CB 0.757 69.603 68.868 -0.038 0.000 1.087 97 T HN 0.455 nan 8.240 nan 0.000 0.512 98 G N 2.120 110.885 108.800 -0.059 0.000 2.787 98 G HA2 -0.153 3.809 3.960 0.004 0.000 0.685 98 G HA3 -0.153 3.809 3.960 0.004 0.000 0.685 98 G C -0.498 174.358 174.900 -0.074 0.000 1.437 98 G CA -0.983 44.082 45.100 -0.058 0.000 0.872 98 G HN 0.500 nan 8.290 nan 0.000 0.566 99 I N 2.352 122.885 120.570 -0.063 0.000 2.598 99 I HA 0.174 4.347 4.170 0.004 0.000 0.284 99 I C -1.401 174.725 176.117 0.016 0.000 1.140 99 I CA -1.294 59.993 61.300 -0.022 0.000 1.420 99 I CB 0.606 38.653 38.000 0.079 0.000 1.387 99 I HN 0.272 nan 8.210 nan 0.000 0.553 100 P HA -0.070 nan 4.420 nan 0.000 0.266 100 P C 0.516 177.829 177.300 0.022 0.000 1.195 100 P CA -0.280 62.828 63.100 0.014 0.000 0.768 100 P CB 0.627 32.331 31.700 0.008 0.000 0.838 101 L N 6.455 127.697 121.223 0.032 0.000 2.042 101 L HA -0.069 4.274 4.340 0.004 0.000 0.210 101 L C -0.944 175.937 176.870 0.019 0.000 1.076 101 L CA 2.384 57.261 54.840 0.062 0.000 0.749 101 L CB -2.069 40.033 42.059 0.071 0.000 0.893 101 L HN 0.372 nan 8.230 nan 0.000 0.432 102 P HA -0.190 nan 4.420 nan 0.000 0.216 102 P C 1.879 179.123 177.300 -0.094 0.000 1.150 102 P CA 1.203 64.260 63.100 -0.072 0.000 0.843 102 P CB -0.074 31.587 31.700 -0.066 0.000 0.787 103 L N -1.046 120.109 121.223 -0.113 0.000 2.072 103 L HA -0.048 4.294 4.340 0.004 0.000 0.205 103 L C 2.176 178.872 176.870 -0.290 0.000 1.079 103 L CA 1.495 56.172 54.840 -0.271 0.000 0.752 103 L CB -1.128 40.776 42.059 -0.257 0.000 0.906 103 L HN -0.126 nan 8.230 nan 0.000 0.436 104 I N -0.427 120.118 120.570 -0.043 0.000 2.163 104 I HA -0.358 3.815 4.170 0.004 0.000 0.243 104 I C 2.565 178.781 176.117 0.166 0.000 1.085 104 I CA 1.655 63.037 61.300 0.138 0.000 1.347 104 I CB -0.321 37.825 38.000 0.244 0.000 1.044 104 I HN 0.306 nan 8.210 nan 0.000 0.408 105 K N 0.316 120.779 120.400 0.105 0.000 2.057 105 K HA -0.210 4.112 4.320 0.004 0.000 0.207 105 K C 2.366 179.074 176.600 0.180 0.000 1.049 105 K CA 1.777 58.128 56.287 0.106 0.000 0.931 105 K CB -0.116 32.272 32.500 -0.187 0.000 0.714 105 K HN 0.131 nan 8.250 nan 0.000 0.440 106 S N -0.411 115.322 115.700 0.055 0.000 2.359 106 S HA -0.167 4.305 4.470 0.004 0.000 0.224 106 S C 1.917 176.664 174.600 0.244 0.000 1.035 106 S CA 1.122 59.376 58.200 0.090 0.000 1.018 106 S CB -0.385 62.789 63.200 -0.043 0.000 0.876 106 S HN 0.378 nan 8.310 nan 0.000 0.448 107 Y N 1.182 121.543 120.300 0.102 0.000 2.145 107 Y HA -0.025 4.527 4.550 0.004 0.000 0.286 107 Y C 2.331 178.269 175.900 0.064 0.000 1.145 107 Y CA 0.646 58.789 58.100 0.072 0.000 1.148 107 Y CB -1.356 37.150 38.460 0.077 0.000 0.981 107 Y HN 0.303 nan 8.280 nan 0.000 0.507 108 L N -0.797 120.583 121.223 0.262 0.000 2.017 108 L HA -0.209 4.133 4.340 0.004 0.000 0.208 108 L C 2.256 179.167 176.870 0.068 0.000 1.073 108 L CA 1.499 56.423 54.840 0.140 0.000 0.745 108 L CB -1.245 40.846 42.059 0.053 0.000 0.894 108 L HN 0.122 nan 8.230 nan 0.000 0.432 109 F N 0.330 120.205 119.950 -0.126 0.000 2.091 109 F HA -0.295 4.235 4.527 0.004 0.000 0.299 109 F C 2.533 178.182 175.800 -0.251 0.000 1.103 109 F CA 2.207 59.915 58.000 -0.487 0.000 1.228 109 F CB -0.385 38.364 39.000 -0.417 0.000 0.984 109 F HN 0.255 nan 8.300 nan 0.000 0.477 110 Q N -0.147 119.631 119.800 -0.037 0.000 2.079 110 Q HA -0.153 4.189 4.340 0.004 0.000 0.200 110 Q C 2.359 178.286 176.000 -0.122 0.000 0.974 110 Q CA 1.733 57.486 55.803 -0.082 0.000 0.840 110 Q CB -0.286 28.486 28.738 0.057 0.000 0.898 110 Q HN 0.454 nan 8.270 nan 0.000 0.430 111 L N 0.350 121.526 121.223 -0.077 0.000 2.046 111 L HA -0.228 4.114 4.340 0.004 0.000 0.208 111 L C 2.316 179.103 176.870 -0.138 0.000 1.077 111 L CA 0.999 55.788 54.840 -0.084 0.000 0.747 111 L CB -0.517 41.516 42.059 -0.044 0.000 0.896 111 L HN 0.247 nan 8.230 nan 0.000 0.432 112 L N -0.695 120.416 121.223 -0.186 0.000 2.042 112 L HA -0.273 4.069 4.340 0.004 0.000 0.210 112 L C 2.779 179.474 176.870 -0.293 0.000 1.076 112 L CA 1.388 56.093 54.840 -0.224 0.000 0.749 112 L CB -0.525 41.376 42.059 -0.263 0.000 0.893 112 L HN 0.348 nan 8.230 nan 0.000 0.432 113 Q N -0.446 119.125 119.800 -0.383 0.000 2.061 113 Q HA -0.185 4.158 4.340 0.004 0.000 0.204 113 Q C 2.337 178.088 176.000 -0.415 0.000 0.984 113 Q CA 1.583 57.175 55.803 -0.351 0.000 0.846 113 Q CB -0.530 28.040 28.738 -0.280 0.000 0.902 113 Q HN 0.632 nan 8.270 nan 0.000 0.421 114 G N 0.873 109.442 108.800 -0.385 0.000 2.476 114 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 114 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 114 G C 1.301 175.985 174.900 -0.360 0.000 1.164 114 G CA 0.694 45.527 45.100 -0.444 0.000 0.768 114 G HN 0.131 nan 8.290 nan 0.000 0.560 115 L N 1.329 122.388 121.223 -0.274 0.000 2.027 115 L HA 0.136 4.478 4.340 0.004 0.000 0.206 115 L C 3.313 179.887 176.870 -0.493 0.000 1.074 115 L CA 1.569 56.168 54.840 -0.402 0.000 0.745 115 L CB -1.213 40.649 42.059 -0.329 0.000 0.898 115 L HN 0.303 nan 8.230 nan 0.000 0.433 116 A N -0.931 121.721 122.820 -0.280 0.000 1.892 116 A HA -0.321 4.001 4.320 0.004 0.000 0.218 116 A C 2.307 179.820 177.584 -0.118 0.000 1.188 116 A CA 2.102 54.052 52.037 -0.145 0.000 0.631 116 A CB -1.105 17.825 19.000 -0.117 0.000 0.822 116 A HN 0.406 nan 8.150 nan 0.000 0.447 117 F N 0.472 120.244 119.950 -0.297 0.000 2.046 117 F HA -0.251 4.278 4.527 0.004 0.000 0.297 117 F C 2.564 178.318 175.800 -0.078 0.000 1.123 117 F CA 1.741 59.617 58.000 -0.206 0.000 1.199 117 F CB -0.907 37.830 39.000 -0.439 0.000 0.972 117 F HN 0.313 nan 8.300 nan 0.000 0.474 118 C N 0.200 119.334 119.300 -0.276 0.000 2.432 118 C HA -0.209 4.254 4.460 0.004 0.000 0.277 118 C C 2.717 177.699 174.990 -0.014 0.000 1.249 118 C CA 1.300 60.148 59.018 -0.285 0.000 1.725 118 C CB -1.650 25.727 27.740 -0.606 0.000 2.028 118 C HN 0.546 nan 8.230 nan 0.000 0.477 119 H N 1.349 120.397 119.070 -0.037 0.000 2.387 119 H HA -0.098 4.460 4.556 0.004 0.000 0.299 119 H C 2.519 177.797 175.328 -0.083 0.000 1.099 119 H CA 2.007 58.057 56.048 0.004 0.000 1.315 119 H CB -0.786 28.999 29.762 0.038 0.000 1.380 119 H HN 0.634 nan 8.280 nan 0.000 0.513 120 S N -0.228 115.426 115.700 -0.076 0.000 2.453 120 S HA -0.117 4.355 4.470 0.004 0.000 0.231 120 S C 1.257 175.604 174.600 -0.422 0.000 1.005 120 S CA 0.831 58.891 58.200 -0.233 0.000 0.949 120 S CB -0.308 62.710 63.200 -0.303 0.000 0.774 120 S HN 0.534 nan 8.310 nan 0.000 0.510 121 H N 1.134 120.067 119.070 -0.229 0.000 2.519 121 H HA 0.457 5.016 4.556 0.004 0.000 0.289 121 H C 0.170 175.450 175.328 -0.079 0.000 1.040 121 H CA -0.259 55.678 56.048 -0.185 0.000 1.165 121 H CB 0.048 29.632 29.762 -0.295 0.000 1.462 121 H HN 0.285 nan 8.280 nan 0.000 0.555 122 R N -0.745 119.772 120.500 0.029 0.000 3.525 122 R HA -0.128 4.214 4.340 0.004 0.000 0.276 122 R C -1.077 175.286 176.300 0.105 0.000 1.116 122 R CA 0.398 56.531 56.100 0.055 0.000 0.745 122 R CB -2.297 28.017 30.300 0.024 0.000 1.185 122 R HN 0.061 nan 8.270 nan 0.000 0.454 123 V N 1.568 121.584 119.914 0.169 0.000 2.435 123 V HA 0.458 4.580 4.120 0.004 0.000 0.290 123 V C 0.669 177.027 176.094 0.439 0.000 1.030 123 V CA -0.671 61.774 62.300 0.242 0.000 0.881 123 V CB 1.848 33.804 31.823 0.221 0.000 0.983 123 V HN 0.141 nan 8.190 nan 0.000 0.445 124 L N 2.844 124.281 121.223 0.357 0.000 2.334 124 L HA 0.499 4.841 4.340 0.004 0.000 0.272 124 L C 1.071 178.035 176.870 0.158 0.000 1.020 124 L CA -0.651 54.401 54.840 0.354 0.000 0.812 124 L CB 1.743 43.930 42.059 0.213 0.000 1.264 124 L HN 0.763 nan 8.230 nan 0.000 0.439 125 H N 1.495 120.423 119.070 -0.237 0.000 2.306 125 H HA 0.036 4.594 4.556 0.004 0.000 0.307 125 H C 1.533 176.728 175.328 -0.221 0.000 1.061 125 H CA 1.558 57.197 56.048 -0.681 0.000 1.359 125 H CB 0.444 29.560 29.762 -1.076 0.000 1.407 125 H HN 0.592 nan 8.280 nan 0.000 0.517 126 R N -0.584 119.987 120.500 0.118 0.000 3.603 126 R HA -0.186 4.156 4.340 0.004 0.000 0.479 126 R C -0.924 175.448 176.300 0.121 0.000 0.745 126 R CA 1.400 57.553 56.100 0.088 0.000 1.476 126 R CB -1.689 28.660 30.300 0.083 0.000 2.147 126 R HN 0.554 nan 8.270 nan 0.000 0.447 127 D N 0.358 120.943 120.400 0.308 0.000 3.078 127 D HA 0.279 4.921 4.640 0.004 0.000 0.363 127 D C -0.221 176.071 176.300 -0.013 0.000 1.391 127 D CA -0.233 53.876 54.000 0.181 0.000 0.754 127 D CB 0.239 41.144 40.800 0.173 0.000 1.238 127 D HN 0.200 nan 8.370 nan 0.000 0.500 128 L N 1.617 122.679 121.223 -0.268 0.000 2.485 128 L HA 0.228 4.570 4.340 0.004 0.000 0.275 128 L C 0.668 177.335 176.870 -0.338 0.000 1.207 128 L CA 0.532 55.087 54.840 -0.475 0.000 0.855 128 L CB 0.340 42.171 42.059 -0.380 0.000 1.114 128 L HN 0.159 nan 8.230 nan 0.000 0.485 129 K N 1.801 121.941 120.400 -0.432 0.000 2.587 129 K HA 0.349 4.672 4.320 0.004 0.000 0.276 129 K C -2.878 173.455 176.600 -0.445 0.000 0.956 129 K CA -1.580 54.321 56.287 -0.644 0.000 0.857 129 K CB 1.570 33.833 32.500 -0.394 0.000 1.431 129 K HN -0.050 nan 8.250 nan 0.000 0.420 130 P HA -0.201 nan 4.420 nan 0.000 0.217 130 P C 0.734 177.947 177.300 -0.144 0.000 1.148 130 P CA 1.547 64.522 63.100 -0.207 0.000 0.828 130 P CB 0.158 31.805 31.700 -0.090 0.000 0.783 131 Q N -0.318 119.398 119.800 -0.141 0.000 2.226 131 Q HA -0.145 4.197 4.340 0.004 0.000 0.204 131 Q C 1.079 177.009 176.000 -0.116 0.000 0.975 131 Q CA 1.465 57.204 55.803 -0.107 0.000 0.866 131 Q CB -0.966 27.714 28.738 -0.097 0.000 0.915 131 Q HN 0.460 nan 8.270 nan 0.000 0.440 132 N N -0.242 118.374 118.700 -0.140 0.000 2.273 132 N HA 0.111 4.854 4.740 0.004 0.000 0.231 132 N C -0.889 174.540 175.510 -0.135 0.000 1.134 132 N CA -0.009 52.968 53.050 -0.121 0.000 0.856 132 N CB 0.198 38.645 38.487 -0.066 0.000 1.068 132 N HN 0.089 nan 8.380 nan 0.000 0.510 133 L N 0.911 122.042 121.223 -0.153 0.000 2.319 133 L HA 0.505 4.847 4.340 0.004 0.000 0.281 133 L C -0.610 176.153 176.870 -0.178 0.000 1.005 133 L CA -0.701 54.041 54.840 -0.164 0.000 0.828 133 L CB 1.497 43.450 42.059 -0.177 0.000 1.227 133 L HN -0.009 nan 8.230 nan 0.000 0.415 134 L N 5.194 126.306 121.223 -0.185 0.000 2.334 134 L HA 0.674 5.016 4.340 0.004 0.000 0.276 134 L C -0.204 176.522 176.870 -0.239 0.000 1.014 134 L CA -0.777 53.943 54.840 -0.200 0.000 0.815 134 L CB 2.122 44.067 42.059 -0.189 0.000 1.268 134 L HN 0.563 nan 8.230 nan 0.000 0.428 135 I N -0.294 120.125 120.570 -0.252 0.000 2.892 135 I HA 0.672 4.844 4.170 0.004 0.000 0.306 135 I C -0.913 175.089 176.117 -0.193 0.000 1.078 135 I CA -0.672 60.457 61.300 -0.285 0.000 1.032 135 I CB 2.198 39.951 38.000 -0.411 0.000 1.229 135 I HN 0.640 nan 8.210 nan 0.000 0.435 136 N N 0.683 119.293 118.700 -0.150 0.000 2.966 136 N HA 0.401 5.143 4.740 0.004 0.000 0.314 136 N C 0.370 175.819 175.510 -0.102 0.000 1.397 136 N CA -0.091 52.901 53.050 -0.095 0.000 0.776 136 N CB 0.717 39.172 38.487 -0.054 0.000 1.576 136 N HN 0.727 nan 8.380 nan 0.000 0.592 137 T N -3.522 110.977 114.554 -0.093 0.000 3.067 137 T HA 0.123 4.475 4.350 0.004 0.000 0.261 137 T C 0.531 175.182 174.700 -0.082 0.000 1.110 137 T CA 0.774 62.810 62.100 -0.107 0.000 1.113 137 T CB -0.309 68.488 68.868 -0.118 0.000 0.917 137 T HN 0.582 nan 8.240 nan 0.000 0.499 138 E N 0.993 121.160 120.200 -0.056 0.000 2.445 138 E HA 0.408 4.760 4.350 0.004 0.000 0.189 138 E C 1.385 177.974 176.600 -0.018 0.000 1.069 138 E CA 0.284 56.661 56.400 -0.038 0.000 0.871 138 E CB -0.175 29.509 29.700 -0.028 0.000 0.991 138 E HN 0.604 nan 8.360 nan 0.000 0.481 139 G N 0.184 108.981 108.800 -0.004 0.000 2.141 139 G HA2 -0.282 3.680 3.960 0.004 0.000 0.242 139 G HA3 -0.282 3.680 3.960 0.004 0.000 0.242 139 G C 0.355 175.339 174.900 0.140 0.000 0.982 139 G CA -0.059 45.077 45.100 0.060 0.000 0.662 139 G HN 0.479 nan 8.290 nan 0.000 0.527 140 A N -0.468 122.388 122.820 0.060 0.000 2.322 140 A HA 0.860 5.182 4.320 0.004 0.000 0.269 140 A C 0.072 177.621 177.584 -0.059 0.000 1.094 140 A CA 0.206 52.261 52.037 0.029 0.000 0.807 140 A CB 0.994 19.982 19.000 -0.020 0.000 1.047 140 A HN 1.447 nan 8.150 nan 0.000 0.487 141 I N 0.010 120.512 120.570 -0.113 0.000 2.802 141 I HA 0.551 4.723 4.170 0.004 0.000 0.298 141 I C -1.142 174.885 176.117 -0.151 0.000 1.176 141 I CA -0.624 60.509 61.300 -0.277 0.000 1.025 141 I CB 1.963 39.619 38.000 -0.573 0.000 1.243 141 I HN 0.714 nan 8.210 nan 0.000 0.424 142 K N 7.050 127.363 120.400 -0.146 0.000 2.498 142 K HA 0.506 4.829 4.320 0.004 0.000 0.254 142 K C -1.617 174.948 176.600 -0.059 0.000 0.933 142 K CA -0.802 55.441 56.287 -0.074 0.000 0.806 142 K CB 2.540 35.004 32.500 -0.060 0.000 1.301 142 K HN 0.457 nan 8.250 nan 0.000 0.432 143 L N 2.462 123.697 121.223 0.021 0.000 2.361 143 L HA 0.347 4.689 4.340 0.004 0.000 0.278 143 L C 0.293 177.247 176.870 0.140 0.000 1.113 143 L CA -0.258 54.650 54.840 0.113 0.000 0.849 143 L CB 0.793 43.057 42.059 0.341 0.000 1.155 143 L HN 0.684 nan 8.230 nan 0.000 0.452 144 A N 1.859 124.714 122.820 0.059 0.000 2.281 144 A HA 0.544 4.866 4.320 0.004 0.000 0.329 144 A C 0.291 177.933 177.584 0.097 0.000 1.122 144 A CA -0.467 51.549 52.037 -0.035 0.000 0.850 144 A CB 0.614 19.508 19.000 -0.178 0.000 1.207 144 A HN 0.835 nan 8.150 nan 0.000 0.495 145 D N -1.532 118.824 120.400 -0.073 0.000 2.983 145 D HA -0.171 4.471 4.640 0.004 0.000 0.225 145 D C -0.393 175.816 176.300 -0.152 0.000 1.174 145 D CA 1.176 55.168 54.000 -0.013 0.000 0.831 145 D CB -1.744 39.095 40.800 0.066 0.000 1.104 145 D HN 0.410 nan 8.370 nan 0.000 0.421 146 F N 0.661 120.542 119.950 -0.115 0.000 2.608 146 F HA 0.318 4.848 4.527 0.004 0.000 0.380 146 F C 1.971 177.683 175.800 -0.148 0.000 1.083 146 F CA 2.044 59.922 58.000 -0.204 0.000 1.266 146 F CB 0.597 39.627 39.000 0.049 0.000 1.076 146 F HN 0.200 nan 8.300 nan 0.000 0.574 147 G N 3.639 112.368 108.800 -0.118 0.000 2.234 147 G HA2 -0.337 3.626 3.960 0.004 0.000 0.260 147 G HA3 -0.337 3.626 3.960 0.004 0.000 0.260 147 G C 0.902 175.738 174.900 -0.107 0.000 0.987 147 G CA 0.377 45.474 45.100 -0.004 0.000 0.625 147 G HN 0.584 nan 8.290 nan 0.000 0.532 148 L N 1.119 122.276 121.223 -0.110 0.000 2.201 148 L HA 0.371 4.714 4.340 0.004 0.000 0.212 148 L C 3.151 179.960 176.870 -0.102 0.000 1.105 148 L CA 2.595 57.357 54.840 -0.129 0.000 0.775 148 L CB -0.943 41.176 42.059 0.100 0.000 0.913 148 L HN 0.535 nan 8.230 nan 0.000 0.440 149 A N -0.508 122.316 122.820 0.007 0.000 1.877 149 A HA -0.229 4.093 4.320 0.004 0.000 0.216 149 A C 2.542 180.151 177.584 0.041 0.000 1.186 149 A CA 1.747 53.860 52.037 0.126 0.000 0.620 149 A CB -0.497 18.570 19.000 0.111 0.000 0.822 149 A HN 0.379 nan 8.150 nan 0.000 0.443 150 R N -0.489 119.995 120.500 -0.027 0.000 2.115 150 R HA 0.016 4.358 4.340 0.004 0.000 0.226 150 R C 2.219 178.438 176.300 -0.135 0.000 1.100 150 R CA 1.240 57.319 56.100 -0.034 0.000 0.980 150 R CB -0.348 29.943 30.300 -0.016 0.000 0.875 150 R HN 0.420 nan 8.270 nan 0.000 0.445 151 A N 0.776 123.415 122.820 -0.302 0.000 1.855 151 A HA -0.030 4.292 4.320 0.004 0.000 0.215 151 A C 0.957 178.209 177.584 -0.553 0.000 1.191 151 A CA 0.983 52.699 52.037 -0.536 0.000 0.613 151 A CB -0.408 18.056 19.000 -0.893 0.000 0.829 151 A HN 0.237 nan 8.150 nan 0.000 0.442 152 F N -1.018 118.818 119.950 -0.189 0.000 2.465 152 F HA 0.565 5.095 4.527 0.005 0.000 0.200 152 F C 1.542 177.323 175.800 -0.032 0.000 0.882 152 F CA -0.298 57.605 58.000 -0.163 0.000 1.036 152 F CB -0.884 37.882 39.000 -0.390 0.000 2.209 152 F HN 0.266 nan 8.300 nan 0.000 0.669 153 G N -0.777 108.199 108.800 0.293 0.000 3.175 153 G HA2 0.567 4.529 3.960 0.004 0.000 0.255 153 G HA3 0.567 4.529 3.960 0.004 0.000 0.255 153 G C -1.931 173.166 174.900 0.328 0.000 1.352 153 G CA -0.654 44.584 45.100 0.230 0.000 1.037 153 G HN 0.271 nan 8.290 nan 0.000 0.556 154 V N 2.549 122.598 119.914 0.225 0.000 2.357 154 V HA 0.429 4.551 4.120 0.004 0.000 0.284 154 V C -1.675 174.483 176.094 0.106 0.000 1.018 154 V CA -0.976 61.432 62.300 0.179 0.000 0.841 154 V CB 0.970 32.868 31.823 0.126 0.000 0.991 154 V HN 0.681 nan 8.190 nan 0.000 0.437 155 P HA 0.380 nan 4.420 nan 0.000 0.279 155 P C 0.713 178.013 177.300 -0.000 0.000 1.252 155 P CA -0.376 62.745 63.100 0.034 0.000 0.811 155 P CB 2.057 33.766 31.700 0.015 0.000 1.035 156 V N 0.040 119.956 119.914 0.004 0.000 2.591 156 V HA -0.025 4.097 4.120 0.004 0.000 0.249 156 V C 1.108 177.187 176.094 -0.025 0.000 1.053 156 V CA 1.399 63.695 62.300 -0.008 0.000 1.068 156 V CB -0.719 31.105 31.823 0.002 0.000 0.689 156 V HN 0.521 nan 8.190 nan 0.000 0.462 157 R N 0.503 120.989 120.500 -0.023 0.000 2.778 157 R HA 0.516 4.858 4.340 0.004 0.000 0.277 157 R C 0.174 176.424 176.300 -0.083 0.000 0.977 157 R CA -0.294 55.779 56.100 -0.045 0.000 0.950 157 R CB 0.848 31.146 30.300 -0.002 0.000 1.165 157 R HN 0.364 nan 8.270 nan 0.000 0.474 158 T N -1.629 112.844 114.554 -0.135 0.000 2.754 158 T HA 0.052 4.404 4.350 0.004 0.000 0.286 158 T C 1.453 176.029 174.700 -0.206 0.000 0.997 158 T CA -0.277 61.735 62.100 -0.148 0.000 0.982 158 T CB 0.151 68.915 68.868 -0.173 0.000 1.027 158 T HN 0.642 nan 8.240 nan 0.000 0.529 159 Y N -0.504 119.655 120.300 -0.235 0.000 2.446 159 Y HA -0.039 4.512 4.550 0.003 0.000 0.287 159 Y C 2.362 177.995 175.900 -0.446 0.000 1.159 159 Y CA 1.315 59.259 58.100 -0.260 0.000 1.297 159 Y CB -1.549 36.813 38.460 -0.164 0.000 0.974 159 Y HN 0.763 nan 8.280 nan 0.000 0.557 160 T N -2.854 111.001 114.554 -1.166 0.000 3.044 160 T HA 0.061 4.413 4.350 0.004 0.000 0.250 160 T C 0.639 174.894 174.700 -0.742 0.000 1.081 160 T CA 0.773 62.274 62.100 -0.999 0.000 1.040 160 T CB -0.385 67.988 68.868 -0.825 0.000 0.962 160 T HN 0.736 nan 8.240 nan 0.000 0.506 161 H N 0.121 119.058 119.070 -0.223 0.000 3.844 161 H HA -0.114 4.444 4.556 0.004 0.000 0.156 161 H C 0.208 175.461 175.328 -0.126 0.000 0.843 161 H CA 1.020 56.987 56.048 -0.134 0.000 1.249 161 H CB -2.229 27.472 29.762 -0.103 0.000 0.886 161 H HN 0.824 nan 8.280 nan 0.000 0.444 162 E N 3.176 123.303 120.200 -0.122 0.000 2.442 162 E HA 0.294 4.646 4.350 0.004 0.000 0.262 162 E C 0.781 177.322 176.600 -0.099 0.000 1.004 162 E CA 0.374 56.711 56.400 -0.105 0.000 0.928 162 E CB 1.666 31.283 29.700 -0.138 0.000 0.937 162 E HN 0.200 nan 8.360 nan 0.000 0.446 163 V N 1.965 121.828 119.914 -0.084 0.000 2.583 163 V HA 0.186 4.309 4.120 0.004 0.000 0.287 163 V C 0.029 176.057 176.094 -0.109 0.000 1.051 163 V CA -0.763 61.491 62.300 -0.078 0.000 1.010 163 V CB 1.334 33.123 31.823 -0.057 0.000 0.988 163 V HN 0.530 nan 8.190 nan 0.000 0.478 164 V N 5.453 125.311 119.914 -0.094 0.000 2.521 164 V HA 0.160 4.283 4.120 0.004 0.000 0.286 164 V C 1.031 177.059 176.094 -0.111 0.000 1.034 164 V CA 0.555 62.794 62.300 -0.102 0.000 1.045 164 V CB 0.888 32.660 31.823 -0.084 0.000 0.974 164 V HN 1.143 nan 8.190 nan 0.000 0.480 165 T N 5.127 119.587 114.554 -0.158 0.000 2.919 165 T HA 0.289 4.641 4.350 0.004 0.000 0.302 165 T C 0.829 175.487 174.700 -0.071 0.000 1.031 165 T CA -0.100 61.850 62.100 -0.251 0.000 1.127 165 T CB 0.190 68.805 68.868 -0.421 0.000 0.952 165 T HN 0.548 nan 8.240 nan 0.000 0.540 166 L N 3.497 124.713 121.223 -0.011 0.000 2.616 166 L HA 0.194 4.536 4.340 0.004 0.000 0.229 166 L C 1.478 178.464 176.870 0.193 0.000 1.110 166 L CA -0.286 54.613 54.840 0.098 0.000 0.884 166 L CB -0.017 42.098 42.059 0.093 0.000 1.115 166 L HN 0.690 nan 8.230 nan 0.000 0.481 167 W N -0.183 121.030 121.300 -0.144 0.000 2.421 167 W HA -0.148 4.515 4.660 0.005 0.000 0.270 167 W C 1.512 177.752 176.519 -0.465 0.000 1.233 167 W CA 0.588 57.701 57.345 -0.387 0.000 1.226 167 W CB -0.750 28.270 29.460 -0.734 0.000 1.121 167 W HN 0.217 nan 8.180 nan 0.000 0.579 168 Y N -1.151 119.373 120.300 0.374 0.000 2.531 168 Y HA 0.279 4.831 4.550 0.003 0.000 0.249 168 Y C 1.235 177.344 175.900 0.348 0.000 1.168 168 Y CA -0.832 57.473 58.100 0.343 0.000 1.226 168 Y CB -0.463 38.124 38.460 0.211 0.000 1.177 168 Y HN -0.344 nan 8.280 nan 0.000 0.527 169 R N 1.838 122.511 120.500 0.289 0.000 2.442 169 R HA 0.507 4.849 4.340 0.004 0.000 0.291 169 R C 0.196 176.410 176.300 -0.142 0.000 1.069 169 R CA -0.103 56.055 56.100 0.096 0.000 1.022 169 R CB 0.436 30.745 30.300 0.016 0.000 0.976 169 R HN 0.235 nan 8.270 nan 0.000 0.443 170 A N 6.013 128.610 122.820 -0.372 0.000 2.386 170 A HA 0.253 4.575 4.320 0.004 0.000 0.248 170 A C -1.637 175.549 177.584 -0.664 0.000 1.082 170 A CA -1.336 50.112 52.037 -0.982 0.000 0.789 170 A CB 0.238 18.950 19.000 -0.481 0.000 1.025 170 A HN 0.723 nan 8.150 nan 0.000 0.490 171 P HA -0.161 nan 4.420 nan 0.000 0.221 171 P C 1.003 178.382 177.300 0.132 0.000 1.150 171 P CA 1.367 64.343 63.100 -0.207 0.000 0.800 171 P CB 0.089 31.797 31.700 0.013 0.000 0.787 172 E N 0.700 121.012 120.200 0.187 0.000 2.204 172 E HA -0.119 4.233 4.350 0.004 0.000 0.194 172 E C 2.048 178.752 176.600 0.172 0.000 0.989 172 E CA 0.902 57.510 56.400 0.346 0.000 0.824 172 E CB -1.051 28.888 29.700 0.399 0.000 0.756 172 E HN 0.296 nan 8.360 nan 0.000 0.477 173 I N 1.015 121.596 120.570 0.019 0.000 2.233 173 I HA -0.216 3.957 4.170 0.004 0.000 0.243 173 I C 2.655 178.784 176.117 0.019 0.000 1.093 173 I CA 0.753 62.047 61.300 -0.010 0.000 1.380 173 I CB -0.291 37.588 38.000 -0.200 0.000 1.067 173 I HN 0.015 nan 8.210 nan 0.000 0.413 174 L N 0.424 121.636 121.223 -0.019 0.000 2.079 174 L HA -0.193 4.149 4.340 0.004 0.000 0.210 174 L C 2.186 179.085 176.870 0.048 0.000 1.081 174 L CA 1.258 56.089 54.840 -0.016 0.000 0.752 174 L CB -0.505 41.504 42.059 -0.084 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 L N -0.134 121.153 121.223 0.107 0.000 2.650 175 L HA 0.110 4.452 4.340 0.004 0.000 0.235 175 L C 1.439 178.380 176.870 0.120 0.000 1.149 175 L CA 0.526 55.457 54.840 0.152 0.000 0.887 175 L CB -0.568 41.594 42.059 0.171 0.000 1.021 175 L HN 0.512 nan 8.230 nan 0.000 0.441 176 G N -0.934 107.927 108.800 0.101 0.000 2.157 176 G HA2 -0.304 3.658 3.960 0.004 0.000 0.248 176 G HA3 -0.304 3.658 3.960 0.004 0.000 0.248 176 G C 0.370 175.322 174.900 0.086 0.000 0.979 176 G CA -0.038 45.112 45.100 0.083 0.000 0.650 176 G HN 0.334 nan 8.290 nan 0.000 0.529 177 C N 1.503 120.884 119.300 0.135 0.000 2.638 177 C HA 0.432 4.894 4.460 0.004 0.000 0.410 177 C C 1.943 176.992 174.990 0.098 0.000 1.404 177 C CA 0.319 59.425 59.018 0.147 0.000 1.651 177 C CB 0.161 28.044 27.740 0.239 0.000 2.495 177 C HN 0.420 nan 8.230 nan 0.000 0.606 178 K N 3.737 124.057 120.400 -0.133 0.000 2.314 178 K HA 0.047 4.369 4.320 0.004 0.000 0.198 178 K C -0.219 175.885 176.600 -0.826 0.000 1.045 178 K CA 1.108 57.112 56.287 -0.471 0.000 0.988 178 K CB 0.119 32.177 32.500 -0.736 0.000 0.783 178 K HN 0.784 nan 8.250 nan 0.000 0.484 179 Y N 1.089 121.262 120.300 -0.212 0.000 2.525 179 Y HA 0.170 4.722 4.550 0.004 0.000 0.365 179 Y C -0.219 175.568 175.900 -0.187 0.000 0.929 179 Y CA -1.794 56.151 58.100 -0.258 0.000 1.196 179 Y CB -0.479 37.921 38.460 -0.099 0.000 1.232 179 Y HN -0.029 nan 8.280 nan 0.000 0.613 180 Y N -1.380 118.996 120.300 0.127 0.000 2.326 180 Y HA 0.737 5.289 4.550 0.004 0.000 0.324 180 Y C 0.666 176.617 175.900 0.085 0.000 1.291 180 Y CA -1.147 57.017 58.100 0.108 0.000 1.348 180 Y CB 0.655 39.161 38.460 0.077 0.000 1.294 180 Y HN 0.162 nan 8.280 nan 0.000 0.525 181 S N -1.195 114.696 115.700 0.319 0.000 2.776 181 S HA 0.243 4.716 4.470 0.004 0.000 0.306 181 S C 0.974 175.632 174.600 0.096 0.000 1.114 181 S CA -0.200 58.095 58.200 0.158 0.000 0.973 181 S CB 0.740 64.000 63.200 0.099 0.000 1.250 181 S HN 0.919 nan 8.310 nan 0.000 0.549 182 T N -1.940 112.570 114.554 -0.073 0.000 2.946 182 T HA -0.044 4.308 4.350 0.004 0.000 0.271 182 T C 1.834 176.451 174.700 -0.139 0.000 1.104 182 T CA 1.115 62.997 62.100 -0.364 0.000 1.114 182 T CB -1.024 67.378 68.868 -0.777 0.000 0.867 182 T HN 0.914 nan 8.240 nan 0.000 0.513 183 A N 1.757 124.585 122.820 0.015 0.000 2.019 183 A HA 0.086 4.408 4.320 0.004 0.000 0.219 183 A C 2.668 180.349 177.584 0.162 0.000 1.164 183 A CA 1.525 53.626 52.037 0.106 0.000 0.644 183 A CB -1.020 18.043 19.000 0.105 0.000 0.805 183 A HN 0.832 nan 8.150 nan 0.000 0.449 184 V N -2.078 117.911 119.914 0.124 0.000 2.515 184 V HA -0.181 3.942 4.120 0.004 0.000 0.250 184 V C 1.591 177.803 176.094 0.196 0.000 1.058 184 V CA 2.388 64.753 62.300 0.109 0.000 1.064 184 V CB -0.719 31.074 31.823 -0.050 0.000 0.675 184 V HN 0.393 nan 8.190 nan 0.000 0.461 185 D N 0.571 121.100 120.400 0.216 0.000 2.183 185 D HA -0.000 4.642 4.640 0.004 0.000 0.203 185 D C 2.217 178.668 176.300 0.252 0.000 0.969 185 D CA 1.210 55.361 54.000 0.251 0.000 0.842 185 D CB -0.048 40.981 40.800 0.381 0.000 0.957 185 D HN 0.419 nan 8.370 nan 0.000 0.484 186 I N 0.478 121.213 120.570 0.276 0.000 2.226 186 I HA -0.215 3.957 4.170 0.004 0.000 0.245 186 I C 2.369 178.611 176.117 0.208 0.000 1.100 186 I CA 0.729 62.158 61.300 0.216 0.000 1.374 186 I CB -0.959 37.160 38.000 0.198 0.000 1.057 186 I HN 0.268 nan 8.210 nan 0.000 0.413 187 W N 2.158 123.516 121.300 0.097 0.000 2.333 187 W HA -0.239 4.424 4.660 0.004 0.000 0.316 187 W C 2.583 179.190 176.519 0.146 0.000 1.215 187 W CA 1.965 59.371 57.345 0.103 0.000 1.278 187 W CB -0.358 29.152 29.460 0.084 0.000 1.154 187 W HN 0.094 nan 8.180 nan 0.000 0.486 188 S N 1.128 117.082 115.700 0.423 0.000 2.368 188 S HA -0.231 4.241 4.470 0.004 0.000 0.225 188 S C 1.692 176.404 174.600 0.186 0.000 1.030 188 S CA 1.571 59.983 58.200 0.353 0.000 0.999 188 S CB -0.859 62.491 63.200 0.249 0.000 0.844 188 S HN 0.238 nan 8.310 nan 0.000 0.459 189 L N 2.005 123.300 121.223 0.120 0.000 2.201 189 L HA 0.119 4.461 4.340 0.004 0.000 0.212 189 L C 2.164 179.098 176.870 0.106 0.000 1.105 189 L CA 1.509 56.398 54.840 0.081 0.000 0.775 189 L CB -1.215 40.881 42.059 0.062 0.000 0.913 189 L HN 0.298 nan 8.230 nan 0.000 0.440 190 G N -1.281 107.550 108.800 0.051 0.000 2.418 190 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 190 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 190 G C 1.569 176.449 174.900 -0.033 0.000 1.158 190 G CA 0.979 46.087 45.100 0.014 0.000 0.771 190 G HN 0.514 nan 8.290 nan 0.000 0.545 191 C N 0.258 119.517 119.300 -0.067 0.000 2.422 191 C HA 0.108 4.570 4.460 0.004 0.000 0.279 191 C C 2.785 177.859 174.990 0.141 0.000 1.305 191 C CA 0.271 59.278 59.018 -0.018 0.000 1.757 191 C CB -0.885 26.945 27.740 0.151 0.000 1.962 191 C HN 0.464 nan 8.230 nan 0.000 0.499 192 I N -0.182 120.514 120.570 0.211 0.000 2.406 192 I HA -0.120 4.052 4.170 0.004 0.000 0.249 192 I C 2.380 178.626 176.117 0.215 0.000 1.122 192 I CA 1.118 62.534 61.300 0.193 0.000 1.431 192 I CB -0.473 37.564 38.000 0.062 0.000 1.087 192 I HN 0.240 nan 8.210 nan 0.000 0.424 193 F N 2.392 122.358 119.950 0.028 0.000 2.102 193 F HA -0.194 4.335 4.527 0.004 0.000 0.298 193 F C 2.439 178.230 175.800 -0.015 0.000 1.105 193 F CA 1.321 59.336 58.000 0.025 0.000 1.239 193 F CB -0.798 38.201 39.000 -0.002 0.000 0.991 193 F HN 0.012 nan 8.300 nan 0.000 0.474 194 A N -0.094 122.628 122.820 -0.163 0.000 1.933 194 A HA -0.241 4.082 4.320 0.004 0.000 0.218 194 A C 2.303 179.781 177.584 -0.178 0.000 1.175 194 A CA 1.808 53.651 52.037 -0.322 0.000 0.628 194 A CB -1.027 17.763 19.000 -0.350 0.000 0.814 194 A HN 0.582 nan 8.150 nan 0.000 0.444 195 E N -0.758 119.407 120.200 -0.058 0.000 2.072 195 E HA -0.142 4.210 4.350 0.004 0.000 0.191 195 E C 2.084 178.704 176.600 0.033 0.000 0.985 195 E CA 1.075 57.473 56.400 -0.003 0.000 0.801 195 E CB -0.181 29.584 29.700 0.108 0.000 0.750 195 E HN 0.640 nan 8.360 nan 0.000 0.452 196 M N 0.057 119.714 119.600 0.095 0.000 2.117 196 M HA -0.173 4.309 4.480 0.004 0.000 0.262 196 M C 2.312 178.654 176.300 0.071 0.000 1.065 196 M CA 1.131 56.508 55.300 0.127 0.000 1.114 196 M CB -0.071 32.671 32.600 0.237 0.000 1.361 196 M HN 0.108 nan 8.290 nan 0.000 0.408 197 V N 0.043 119.970 119.914 0.022 0.000 2.358 197 V HA -0.204 3.918 4.120 0.004 0.000 0.246 197 V C 2.500 178.559 176.094 -0.058 0.000 1.047 197 V CA 2.265 64.547 62.300 -0.029 0.000 1.035 197 V CB -0.946 30.788 31.823 -0.149 0.000 0.658 197 V HN 0.644 nan 8.190 nan 0.000 0.452 198 T N -3.256 111.246 114.554 -0.088 0.000 3.037 198 T HA 0.064 4.416 4.350 0.004 0.000 0.251 198 T C 1.084 175.743 174.700 -0.069 0.000 1.079 198 T CA 0.224 62.267 62.100 -0.095 0.000 1.067 198 T CB -0.042 68.741 68.868 -0.141 0.000 0.948 198 T HN 0.480 nan 8.240 nan 0.000 0.496 199 R N 0.103 120.576 120.500 -0.045 0.000 3.878 199 R HA -0.112 4.230 4.340 0.004 0.000 0.330 199 R C -0.384 175.895 176.300 -0.036 0.000 1.186 199 R CA 0.573 56.657 56.100 -0.028 0.000 0.885 199 R CB -1.945 28.337 30.300 -0.031 0.000 1.377 199 R HN 0.478 nan 8.270 nan 0.000 0.523 200 R N -0.321 120.141 120.500 -0.064 0.000 2.651 200 R HA 0.602 4.945 4.340 0.004 0.000 0.278 200 R C -0.570 175.650 176.300 -0.132 0.000 1.010 200 R CA -0.199 55.844 56.100 -0.095 0.000 0.896 200 R CB 1.877 32.097 30.300 -0.132 0.000 1.211 200 R HN 0.176 nan 8.270 nan 0.000 0.456 201 A N 2.292 125.013 122.820 -0.164 0.000 2.483 201 A HA 0.046 4.368 4.320 0.004 0.000 0.238 201 A C 0.870 178.228 177.584 -0.376 0.000 1.070 201 A CA -0.169 51.727 52.037 -0.234 0.000 0.770 201 A CB 0.289 19.021 19.000 -0.447 0.000 1.008 201 A HN 0.724 nan 8.150 nan 0.000 0.497 202 L N 1.324 122.285 121.223 -0.436 0.000 2.049 202 L HA 0.220 4.562 4.340 0.004 0.000 0.203 202 L C 0.145 176.556 176.870 -0.765 0.000 1.074 202 L CA 1.821 56.241 54.840 -0.700 0.000 0.749 202 L CB -0.296 41.194 42.059 -0.948 0.000 0.907 202 L HN 0.585 nan 8.230 nan 0.000 0.439 203 F N 1.384 121.129 119.950 -0.341 0.000 2.531 203 F HA 0.409 4.938 4.527 0.004 0.000 0.333 203 F C -2.154 173.293 175.800 -0.588 0.000 1.292 203 F CA -2.722 55.071 58.000 -0.344 0.000 1.184 203 F CB 0.217 39.116 39.000 -0.169 0.000 1.426 203 F HN 0.032 nan 8.300 nan 0.000 0.559 204 P HA 0.167 nan 4.420 nan 0.000 0.231 204 P C 0.583 177.495 177.300 -0.646 0.000 1.811 204 P CA 0.219 62.377 63.100 -1.569 0.000 1.051 204 P CB 0.489 31.207 31.700 -1.635 0.000 1.951 205 G N 2.411 111.065 108.800 -0.244 0.000 2.544 205 G HA2 0.170 4.133 3.960 0.004 0.000 0.242 205 G HA3 0.170 4.133 3.960 0.004 0.000 0.242 205 G C 0.406 175.422 174.900 0.193 0.000 1.247 205 G CA -0.348 44.752 45.100 -0.000 0.000 0.840 205 G HN 0.400 nan 8.290 nan 0.000 0.578 206 D N -1.883 118.573 120.400 0.094 0.000 2.563 206 D HA 0.174 4.816 4.640 0.004 0.000 0.237 206 D C 0.514 176.836 176.300 0.037 0.000 1.282 206 D CA 0.222 54.288 54.000 0.110 0.000 0.816 206 D CB 0.089 40.948 40.800 0.099 0.000 1.066 206 D HN 0.510 nan 8.370 nan 0.000 0.501 207 S N -1.701 113.999 115.700 -0.000 0.000 2.636 207 S HA 0.300 4.772 4.470 0.004 0.000 0.268 207 S C 0.406 174.960 174.600 -0.077 0.000 1.159 207 S CA -0.797 57.380 58.200 -0.039 0.000 0.815 207 S CB 1.468 64.631 63.200 -0.061 0.000 1.130 207 S HN -0.137 nan 8.310 nan 0.000 0.471 208 E N -0.318 119.827 120.200 -0.092 0.000 2.150 208 E HA -0.050 4.302 4.350 0.004 0.000 0.193 208 E C 1.438 177.898 176.600 -0.232 0.000 0.985 208 E CA 0.823 57.148 56.400 -0.124 0.000 0.814 208 E CB -0.079 29.569 29.700 -0.087 0.000 0.752 208 E HN 0.508 nan 8.360 nan 0.000 0.466 209 I N 1.641 122.042 120.570 -0.282 0.000 2.286 209 I HA -0.196 3.976 4.170 0.004 0.000 0.245 209 I C 1.892 177.619 176.117 -0.651 0.000 1.104 209 I CA 1.421 62.396 61.300 -0.542 0.000 1.397 209 I CB -0.570 37.123 38.000 -0.512 0.000 1.072 209 I HN 0.021 nan 8.210 nan 0.000 0.417 210 D N 0.046 120.230 120.400 -0.361 0.000 2.123 210 D HA -0.302 4.340 4.640 0.004 0.000 0.196 210 D C 2.146 178.311 176.300 -0.224 0.000 0.992 210 D CA 1.593 55.455 54.000 -0.230 0.000 0.833 210 D CB 0.076 40.808 40.800 -0.113 0.000 0.954 210 D HN 0.238 nan 8.370 nan 0.000 0.455 211 Q N -0.455 119.219 119.800 -0.209 0.000 2.050 211 Q HA -0.095 4.247 4.340 0.004 0.000 0.202 211 Q C 1.958 177.759 176.000 -0.332 0.000 0.980 211 Q CA 1.077 56.767 55.803 -0.189 0.000 0.840 211 Q CB -0.596 28.077 28.738 -0.109 0.000 0.898 211 Q HN 0.354 nan 8.270 nan 0.000 0.424 212 L N -0.528 120.430 121.223 -0.442 0.000 2.017 212 L HA -0.081 4.262 4.340 0.004 0.000 0.208 212 L C 1.913 178.263 176.870 -0.867 0.000 1.073 212 L CA 1.681 56.101 54.840 -0.699 0.000 0.745 212 L CB -0.872 40.729 42.059 -0.763 0.000 0.894 212 L HN 0.265 nan 8.230 nan 0.000 0.432 213 F N 0.002 119.487 119.950 -0.776 0.000 2.216 213 F HA -0.108 4.421 4.527 0.004 0.000 0.300 213 F C 2.618 178.027 175.800 -0.651 0.000 1.085 213 F CA 0.810 58.406 58.000 -0.673 0.000 1.326 213 F CB -1.060 37.740 39.000 -0.333 0.000 1.027 213 F HN 0.149 nan 8.300 nan 0.000 0.497 214 R N 0.200 120.528 120.500 -0.287 0.000 2.081 214 R HA -0.134 4.208 4.340 0.004 0.000 0.235 214 R C 2.271 178.381 176.300 -0.316 0.000 1.131 214 R CA 1.443 57.393 56.100 -0.250 0.000 0.960 214 R CB -0.532 29.697 30.300 -0.120 0.000 0.856 214 R HN 0.258 nan 8.270 nan 0.000 0.436 215 I N 0.100 120.319 120.570 -0.585 0.000 2.163 215 I HA -0.296 3.877 4.170 0.004 0.000 0.243 215 I C 1.884 177.976 176.117 -0.041 0.000 1.085 215 I CA 1.256 62.132 61.300 -0.707 0.000 1.347 215 I CB -0.320 37.370 38.000 -0.517 0.000 1.044 215 I HN 0.054 nan 8.210 nan 0.000 0.408 216 F N 1.124 120.992 119.950 -0.137 0.000 2.186 216 F HA -0.106 4.424 4.527 0.004 0.000 0.299 216 F C 2.657 178.364 175.800 -0.154 0.000 1.090 216 F CA 1.162 59.163 58.000 0.002 0.000 1.307 216 F CB -1.108 37.919 39.000 0.045 0.000 1.019 216 F HN 0.006 nan 8.300 nan 0.000 0.489 217 R N -0.822 119.461 120.500 -0.361 0.000 2.148 217 R HA -0.088 4.255 4.340 0.004 0.000 0.227 217 R C 1.905 178.106 176.300 -0.165 0.000 1.103 217 R CA 1.651 57.398 56.100 -0.588 0.000 0.983 217 R CB -0.327 29.499 30.300 -0.789 0.000 0.874 217 R HN 0.213 nan 8.270 nan 0.000 0.451 218 T N 0.143 114.681 114.554 -0.026 0.000 3.004 218 T HA 0.141 4.494 4.350 0.004 0.000 0.243 218 T C 1.521 176.259 174.700 0.063 0.000 1.020 218 T CA 0.442 62.560 62.100 0.030 0.000 1.145 218 T CB 0.280 69.257 68.868 0.182 0.000 0.876 218 T HN 0.076 nan 8.240 nan 0.000 0.449 219 L N 0.647 121.965 121.223 0.160 0.000 2.607 219 L HA 0.393 4.735 4.340 0.004 0.000 0.228 219 L C 1.037 178.117 176.870 0.350 0.000 1.123 219 L CA -0.232 54.738 54.840 0.217 0.000 0.890 219 L CB -0.221 41.915 42.059 0.128 0.000 1.103 219 L HN 0.420 nan 8.230 nan 0.000 0.468 220 G N 0.325 109.318 108.800 0.322 0.000 2.785 220 G HA2 -0.188 3.774 3.960 0.004 0.000 0.686 220 G HA3 -0.188 3.774 3.960 0.004 0.000 0.686 220 G C -0.227 174.830 174.900 0.260 0.000 1.155 220 G CA -0.846 44.433 45.100 0.298 0.000 0.760 220 G HN -0.053 nan 8.290 nan 0.000 0.624 221 T N 5.073 119.686 114.554 0.098 0.000 2.867 221 T HA 0.416 4.768 4.350 0.004 0.000 0.297 221 T C -1.240 173.254 174.700 -0.344 0.000 0.989 221 T CA 0.381 62.273 62.100 -0.347 0.000 1.159 221 T CB 0.947 69.682 68.868 -0.222 0.000 0.928 221 T HN 0.640 nan 8.240 nan 0.000 0.538 222 P HA 0.269 nan 4.420 nan 0.000 0.271 222 P C -0.835 176.338 177.300 -0.212 0.000 1.218 222 P CA -0.364 62.456 63.100 -0.465 0.000 0.780 222 P CB 0.854 32.153 31.700 -0.668 0.000 0.901 223 D N 0.023 120.363 120.400 -0.101 0.000 2.758 223 D HA 0.163 4.805 4.640 0.004 0.000 0.279 223 D C 0.754 177.011 176.300 -0.071 0.000 1.111 223 D CA -0.548 53.397 54.000 -0.092 0.000 1.109 223 D CB 0.138 40.913 40.800 -0.040 0.000 1.428 223 D HN 0.135 nan 8.370 nan 0.000 0.586 224 E N -0.577 119.571 120.200 -0.087 0.000 2.347 224 E HA -0.009 4.343 4.350 0.004 0.000 0.196 224 E C 1.843 178.446 176.600 0.006 0.000 1.008 224 E CA 0.342 56.704 56.400 -0.063 0.000 0.852 224 E CB 0.071 29.721 29.700 -0.083 0.000 0.783 224 E HN 0.298 nan 8.360 nan 0.000 0.505 225 V N 1.068 120.994 119.914 0.020 0.000 2.239 225 V HA -0.192 3.931 4.120 0.004 0.000 0.242 225 V C 2.605 178.744 176.094 0.074 0.000 1.038 225 V CA 1.744 64.068 62.300 0.040 0.000 1.002 225 V CB -0.597 31.248 31.823 0.038 0.000 0.641 225 V HN 0.225 nan 8.190 nan 0.000 0.449 226 V N -3.826 116.150 119.914 0.104 0.000 2.667 226 V HA -0.057 4.065 4.120 0.004 0.000 0.252 226 V C 0.826 177.055 176.094 0.226 0.000 1.065 226 V CA 0.955 63.346 62.300 0.151 0.000 1.083 226 V CB -0.250 31.696 31.823 0.206 0.000 0.692 226 V HN 0.602 nan 8.190 nan 0.000 0.468 227 W N 2.104 123.399 121.300 -0.010 0.000 2.451 227 W HA 0.608 5.271 4.660 0.004 0.000 0.285 227 W C -3.333 173.161 176.519 -0.043 0.000 1.024 227 W CA -3.468 53.872 57.345 -0.008 0.000 1.421 227 W CB 0.878 30.325 29.460 -0.022 0.000 1.319 227 W HN 0.092 nan 8.180 nan 0.000 0.366 228 P HA 0.218 nan 4.420 nan 0.000 0.263 228 P C 0.847 178.178 177.300 0.052 0.000 1.195 228 P CA 2.365 65.527 63.100 0.103 0.000 0.762 228 P CB 0.726 32.489 31.700 0.104 0.000 0.799 229 G N 2.022 110.762 108.800 -0.101 0.000 2.194 229 G HA2 -0.302 3.660 3.960 0.004 0.000 0.236 229 G HA3 -0.302 3.660 3.960 0.004 0.000 0.236 229 G C 1.005 175.665 174.900 -0.399 0.000 0.987 229 G CA 0.135 45.136 45.100 -0.166 0.000 0.635 229 G HN 0.496 nan 8.290 nan 0.000 0.520 230 V N 1.846 121.355 119.914 -0.674 0.000 2.343 230 V HA -0.111 4.011 4.120 0.004 0.000 0.247 230 V C 3.055 178.623 176.094 -0.876 0.000 1.051 230 V CA 3.925 65.604 62.300 -1.036 0.000 1.036 230 V CB -0.535 30.538 31.823 -1.250 0.000 0.654 230 V HN 1.119 nan 8.190 nan 0.000 0.451 231 T N -3.203 110.816 114.554 -0.892 0.000 3.072 231 T HA -0.050 4.302 4.350 0.004 0.000 0.266 231 T C 1.559 175.980 174.700 -0.465 0.000 1.127 231 T CA 1.368 62.777 62.100 -1.151 0.000 1.107 231 T CB -0.258 68.159 68.868 -0.751 0.000 0.910 231 T HN 0.465 nan 8.240 nan 0.000 0.513 232 S N 0.872 116.380 115.700 -0.320 0.000 2.575 232 S HA 0.373 4.845 4.470 0.004 0.000 0.215 232 S C 0.781 175.327 174.600 -0.090 0.000 0.966 232 S CA -0.289 57.823 58.200 -0.146 0.000 0.911 232 S CB -0.253 62.879 63.200 -0.113 0.000 0.780 232 S HN 0.498 nan 8.310 nan 0.000 0.514 233 M N 1.876 121.403 119.600 -0.121 0.000 2.245 233 M HA 0.128 4.611 4.480 0.004 0.000 0.330 233 M C -1.635 174.692 176.300 0.046 0.000 1.098 233 M CA -1.483 53.796 55.300 -0.035 0.000 1.172 233 M CB -0.466 32.090 32.600 -0.074 0.000 1.467 233 M HN -0.148 nan 8.290 nan 0.000 0.454 234 P HA -0.161 nan 4.420 nan 0.000 0.216 234 P C 0.288 177.627 177.300 0.065 0.000 1.153 234 P CA 1.499 64.629 63.100 0.050 0.000 0.858 234 P CB 0.182 31.908 31.700 0.043 0.000 0.789 235 D N -3.291 117.171 120.400 0.102 0.000 2.402 235 D HA 0.037 4.679 4.640 0.004 0.000 0.216 235 D C 0.083 176.488 176.300 0.176 0.000 1.128 235 D CA -0.274 53.795 54.000 0.116 0.000 0.833 235 D CB -0.390 40.483 40.800 0.122 0.000 0.971 235 D HN 0.210 nan 8.370 nan 0.000 0.503 236 Y N 2.564 122.886 120.300 0.037 0.000 2.442 236 Y HA 0.099 4.651 4.550 0.004 0.000 0.330 236 Y C 0.094 175.776 175.900 -0.363 0.000 1.129 236 Y CA -0.064 58.013 58.100 -0.038 0.000 1.365 236 Y CB 0.468 38.893 38.460 -0.058 0.000 1.233 236 Y HN -0.344 nan 8.280 nan 0.000 0.529 237 K N 7.516 126.861 120.400 -1.758 0.000 2.270 237 K HA 0.275 4.597 4.320 0.004 0.000 0.255 237 K C -2.388 173.360 176.600 -1.420 0.000 0.936 237 K CA -1.900 53.613 56.287 -1.290 0.000 0.809 237 K CB 1.668 33.565 32.500 -1.005 0.000 1.131 237 K HN 0.375 nan 8.250 nan 0.000 0.427 238 P HA -0.190 nan 4.420 nan 0.000 0.218 238 P C 1.071 178.219 177.300 -0.253 0.000 1.146 238 P CA 1.319 64.269 63.100 -0.249 0.000 0.813 238 P CB 0.219 31.862 31.700 -0.094 0.000 0.778 239 S N -2.529 112.984 115.700 -0.311 0.000 2.603 239 S HA 0.007 4.480 4.470 0.004 0.000 0.220 239 S C 0.546 175.108 174.600 -0.064 0.000 0.967 239 S CA -0.288 57.812 58.200 -0.167 0.000 0.920 239 S CB -1.199 61.930 63.200 -0.118 0.000 0.773 239 S HN -0.156 nan 8.310 nan 0.000 0.529 240 F N 3.510 123.386 119.950 -0.124 0.000 2.607 240 F HA 0.334 4.863 4.527 0.004 0.000 0.374 240 F C -1.964 173.712 175.800 -0.207 0.000 1.104 240 F CA -2.488 55.485 58.000 -0.046 0.000 1.296 240 F CB -0.691 38.344 39.000 0.059 0.000 1.085 240 F HN 0.076 nan 8.300 nan 0.000 0.584 241 P HA 0.038 nan 4.420 nan 0.000 0.269 241 P C -0.733 176.278 177.300 -0.482 0.000 1.215 241 P CA -0.156 62.589 63.100 -0.591 0.000 0.780 241 P CB 0.510 31.410 31.700 -1.333 0.000 0.898 242 K N 2.227 122.367 120.400 -0.432 0.000 2.404 242 K HA 0.287 4.609 4.320 0.004 0.000 0.257 242 K C -0.590 175.908 176.600 -0.171 0.000 1.026 242 K CA -0.019 56.154 56.287 -0.191 0.000 0.951 242 K CB 0.561 32.988 32.500 -0.120 0.000 1.203 242 K HN 0.551 nan 8.250 nan 0.000 0.446 243 W N 0.769 122.044 121.300 -0.042 0.000 2.509 243 W HA 0.520 5.182 4.660 0.004 0.000 0.351 243 W C 0.330 176.860 176.519 0.018 0.000 1.107 243 W CA -0.995 56.346 57.345 -0.006 0.000 1.264 243 W CB 1.664 31.135 29.460 0.019 0.000 1.312 243 W HN 0.406 nan 8.180 nan 0.000 0.608 244 A N 2.241 125.227 122.820 0.277 0.000 2.302 244 A HA 0.450 4.772 4.320 0.004 0.000 0.285 244 A C 0.098 177.788 177.584 0.176 0.000 1.105 244 A CA -0.598 51.546 52.037 0.177 0.000 0.816 244 A CB 0.459 19.535 19.000 0.126 0.000 1.067 244 A HN 0.683 nan 8.150 nan 0.000 0.489 245 R N 1.281 121.875 120.500 0.158 0.000 2.537 245 R HA 0.145 4.487 4.340 0.004 0.000 0.280 245 R C -0.137 176.223 176.300 0.099 0.000 1.058 245 R CA 0.175 56.365 56.100 0.150 0.000 1.057 245 R CB 0.273 30.680 30.300 0.177 0.000 0.973 245 R HN 0.840 nan 8.270 nan 0.000 0.438 246 Q N 2.118 121.949 119.800 0.052 0.000 2.312 246 Q HA 0.110 4.452 4.340 0.004 0.000 0.236 246 Q C -0.712 175.292 176.000 0.005 0.000 0.965 246 Q CA -0.715 55.090 55.803 0.004 0.000 0.894 246 Q CB 0.889 29.588 28.738 -0.064 0.000 1.225 246 Q HN 0.572 nan 8.270 nan 0.000 0.478 247 D N 0.543 120.950 120.400 0.011 0.000 2.382 247 D HA 0.003 4.645 4.640 0.004 0.000 0.245 247 D C 0.387 176.670 176.300 -0.028 0.000 1.120 247 D CA 0.092 54.126 54.000 0.056 0.000 0.890 247 D CB 0.489 41.315 40.800 0.044 0.000 1.201 247 D HN 0.399 nan 8.370 nan 0.000 0.433 248 F N 0.987 120.907 119.950 -0.051 0.000 2.269 248 F HA -0.192 4.337 4.527 0.004 0.000 0.301 248 F C 2.635 178.375 175.800 -0.100 0.000 1.082 248 F CA 1.019 58.963 58.000 -0.094 0.000 1.360 248 F CB -0.543 38.387 39.000 -0.116 0.000 1.041 248 F HN 0.317 nan 8.300 nan 0.000 0.512 249 S N -0.424 115.317 115.700 0.067 0.000 2.419 249 S HA -0.259 4.214 4.470 0.004 0.000 0.235 249 S C 2.048 176.622 174.600 -0.043 0.000 1.019 249 S CA 1.296 59.502 58.200 0.009 0.000 0.982 249 S CB -0.563 62.647 63.200 0.016 0.000 0.789 249 S HN 0.460 nan 8.310 nan 0.000 0.490 250 K N 0.600 120.958 120.400 -0.069 0.000 2.243 250 K HA 0.107 4.429 4.320 0.004 0.000 0.201 250 K C 1.686 178.198 176.600 -0.148 0.000 1.051 250 K CA 0.861 57.092 56.287 -0.094 0.000 0.970 250 K CB -0.002 32.448 32.500 -0.084 0.000 0.755 250 K HN 0.381 nan 8.250 nan 0.000 0.465 251 V N 0.697 120.480 119.914 -0.219 0.000 2.599 251 V HA -0.080 4.042 4.120 0.004 0.000 0.245 251 V C 1.310 177.244 176.094 -0.265 0.000 1.046 251 V CA 1.032 63.150 62.300 -0.303 0.000 1.065 251 V CB 0.826 32.335 31.823 -0.524 0.000 0.703 251 V HN 0.249 nan 8.190 nan 0.000 0.464 252 V N -1.732 118.056 119.914 -0.210 0.000 2.666 252 V HA 0.457 4.579 4.120 0.004 0.000 0.306 252 V C -2.724 173.287 176.094 -0.138 0.000 1.156 252 V CA -2.059 60.123 62.300 -0.196 0.000 1.274 252 V CB 0.082 31.753 31.823 -0.254 0.000 1.536 252 V HN 0.283 nan 8.190 nan 0.000 0.640 253 P HA 0.336 nan 4.420 nan 0.000 0.267 253 P C -2.474 174.781 177.300 -0.075 0.000 1.205 253 P CA -0.908 62.147 63.100 -0.075 0.000 0.765 253 P CB 0.854 32.514 31.700 -0.066 0.000 0.828 254 P HA 0.223 nan 4.420 nan 0.000 0.285 254 P C -0.219 177.068 177.300 -0.022 0.000 1.758 254 P CA -0.680 62.401 63.100 -0.032 0.000 1.278 254 P CB 0.224 31.913 31.700 -0.019 0.000 1.620 255 L N 2.333 123.526 121.223 -0.051 0.000 2.525 255 L HA 0.072 4.414 4.340 0.004 0.000 0.278 255 L C 0.621 177.483 176.870 -0.013 0.000 1.218 255 L CA 0.395 55.209 54.840 -0.042 0.000 0.878 255 L CB -0.251 41.712 42.059 -0.159 0.000 1.127 255 L HN 0.101 nan 8.230 nan 0.000 0.492 256 D N 1.815 122.240 120.400 0.042 0.000 2.393 256 D HA 0.006 4.648 4.640 0.004 0.000 0.246 256 D C 0.792 177.103 176.300 0.018 0.000 1.275 256 D CA -0.104 53.923 54.000 0.046 0.000 0.979 256 D CB 0.369 41.226 40.800 0.095 0.000 1.101 256 D HN 0.595 nan 8.370 nan 0.000 0.505 257 E N -0.723 119.493 120.200 0.027 0.000 2.150 257 E HA -0.172 4.180 4.350 0.004 0.000 0.193 257 E C 1.046 177.656 176.600 0.018 0.000 0.985 257 E CA 1.341 57.747 56.400 0.010 0.000 0.814 257 E CB -0.222 29.487 29.700 0.016 0.000 0.752 257 E HN 0.449 nan 8.360 nan 0.000 0.466 258 D N -0.665 119.785 120.400 0.083 0.000 2.103 258 D HA -0.071 4.571 4.640 0.004 0.000 0.199 258 D C 1.862 178.125 176.300 -0.062 0.000 0.978 258 D CA 1.403 55.510 54.000 0.179 0.000 0.829 258 D CB -0.702 40.286 40.800 0.314 0.000 0.981 258 D HN 0.367 nan 8.370 nan 0.000 0.464 259 G N 1.046 109.677 108.800 -0.282 0.000 2.476 259 G HA2 -0.309 3.654 3.960 0.004 0.000 0.218 259 G HA3 -0.309 3.654 3.960 0.004 0.000 0.218 259 G C 1.750 176.372 174.900 -0.464 0.000 1.164 259 G CA 0.586 45.195 45.100 -0.818 0.000 0.768 259 G HN 0.230 nan 8.290 nan 0.000 0.560 260 R N 0.047 120.382 120.500 -0.276 0.000 2.092 260 R HA -0.015 4.327 4.340 0.004 0.000 0.231 260 R C 2.970 179.063 176.300 -0.346 0.000 1.119 260 R CA 1.251 57.202 56.100 -0.249 0.000 0.970 260 R CB -0.442 29.792 30.300 -0.110 0.000 0.864 260 R HN 0.437 nan 8.270 nan 0.000 0.440 261 S N 1.089 116.654 115.700 -0.225 0.000 2.359 261 S HA -0.155 4.317 4.470 0.004 0.000 0.224 261 S C 1.934 176.391 174.600 -0.238 0.000 1.035 261 S CA 1.210 59.319 58.200 -0.152 0.000 1.018 261 S CB -0.195 63.053 63.200 0.081 0.000 0.876 261 S HN 0.230 nan 8.310 nan 0.000 0.448 262 L N 1.378 122.347 121.223 -0.423 0.000 1.994 262 L HA 0.083 4.425 4.340 0.004 0.000 0.208 262 L C 2.280 178.946 176.870 -0.340 0.000 1.071 262 L CA 1.966 56.446 54.840 -0.600 0.000 0.745 262 L CB -1.104 40.416 42.059 -0.898 0.000 0.892 262 L HN 0.491 nan 8.230 nan 0.000 0.431 263 L N -0.489 120.565 121.223 -0.282 0.000 2.042 263 L HA -0.218 4.124 4.340 0.004 0.000 0.210 263 L C 2.790 179.434 176.870 -0.377 0.000 1.076 263 L CA 2.228 56.939 54.840 -0.215 0.000 0.749 263 L CB -0.912 40.991 42.059 -0.260 0.000 0.893 263 L HN 0.622 nan 8.230 nan 0.000 0.432 264 S N -1.246 114.033 115.700 -0.701 0.000 2.383 264 S HA -0.297 4.175 4.470 0.004 0.000 0.229 264 S C 1.910 176.085 174.600 -0.709 0.000 1.030 264 S CA 1.535 59.199 58.200 -0.894 0.000 1.002 264 S CB -0.687 61.864 63.200 -1.083 0.000 0.829 264 S HN 0.717 nan 8.310 nan 0.000 0.467 265 Q N 0.165 119.617 119.800 -0.580 0.000 2.167 265 Q HA 0.101 4.443 4.340 0.004 0.000 0.202 265 Q C 2.234 178.030 176.000 -0.341 0.000 0.970 265 Q CA 1.498 56.963 55.803 -0.563 0.000 0.855 265 Q CB -0.302 28.314 28.738 -0.205 0.000 0.911 265 Q HN 0.657 nan 8.270 nan 0.000 0.438 266 M N -0.286 119.172 119.600 -0.236 0.000 2.492 266 M HA -0.015 4.467 4.480 0.004 0.000 0.262 266 M C 1.018 177.230 176.300 -0.148 0.000 1.090 266 M CA 0.880 56.113 55.300 -0.112 0.000 1.110 266 M CB 0.434 32.992 32.600 -0.069 0.000 1.407 266 M HN 0.124 nan 8.290 nan 0.000 0.470 267 L N -1.244 119.824 121.223 -0.259 0.000 3.066 267 L HA 0.220 4.562 4.340 0.004 0.000 0.265 267 L C -0.123 176.726 176.870 -0.035 0.000 1.232 267 L CA -0.348 54.289 54.840 -0.337 0.000 1.031 267 L CB -0.374 41.459 42.059 -0.377 0.000 1.379 267 L HN 0.203 nan 8.230 nan 0.000 0.563 268 H N -1.053 118.038 119.070 0.037 0.000 3.034 268 H HA -0.090 4.469 4.556 0.004 0.000 0.324 268 H C 0.598 175.967 175.328 0.068 0.000 1.015 268 H CA -0.032 56.044 56.048 0.047 0.000 1.429 268 H CB 0.884 30.660 29.762 0.024 0.000 1.429 268 H HN 0.055 nan 8.280 nan 0.000 0.585 269 Y N 1.058 121.454 120.300 0.160 0.000 2.081 269 Y HA -0.233 4.319 4.550 0.004 0.000 0.280 269 Y C 1.472 176.786 175.900 -0.977 0.000 1.163 269 Y CA 1.574 59.515 58.100 -0.265 0.000 1.135 269 Y CB -0.134 38.307 38.460 -0.032 0.000 0.970 269 Y HN 0.648 nan 8.280 nan 0.000 0.498 270 D N 0.599 120.652 120.400 -0.579 0.000 2.338 270 D HA 0.041 4.683 4.640 0.004 0.000 0.255 270 D C -1.970 174.142 176.300 -0.313 0.000 1.237 270 D CA -2.115 51.440 54.000 -0.742 0.000 0.883 270 D CB 1.158 41.794 40.800 -0.273 0.000 1.087 270 D HN 0.027 nan 8.370 nan 0.000 0.485 271 P HA -0.084 nan 4.420 nan 0.000 0.222 271 P C 0.485 177.799 177.300 0.024 0.000 1.147 271 P CA 0.955 64.029 63.100 -0.042 0.000 0.790 271 P CB 0.255 31.978 31.700 0.038 0.000 0.780 272 N N -0.365 118.346 118.700 0.018 0.000 2.270 272 N HA -0.075 4.667 4.740 0.004 0.000 0.181 272 N C 1.456 176.990 175.510 0.040 0.000 1.016 272 N CA 0.933 54.008 53.050 0.042 0.000 0.870 272 N CB -0.285 38.235 38.487 0.055 0.000 0.979 272 N HN 0.212 nan 8.380 nan 0.000 0.431 273 K N 0.139 120.551 120.400 0.021 0.000 2.323 273 K HA 0.103 4.425 4.320 0.004 0.000 0.197 273 K C 0.508 177.201 176.600 0.155 0.000 1.043 273 K CA -0.162 56.144 56.287 0.033 0.000 0.997 273 K CB 0.383 32.820 32.500 -0.105 0.000 0.807 273 K HN 0.068 nan 8.250 nan 0.000 0.497 274 R N 2.047 122.644 120.500 0.162 0.000 2.623 274 R HA 0.072 4.414 4.340 0.004 0.000 0.271 274 R C -0.092 176.298 176.300 0.150 0.000 1.043 274 R CA -0.038 56.181 56.100 0.197 0.000 1.083 274 R CB 0.256 30.653 30.300 0.162 0.000 0.974 274 R HN 0.086 nan 8.270 nan 0.000 0.436 275 I N 3.290 123.933 120.570 0.123 0.000 2.752 275 I HA -0.078 4.094 4.170 0.004 0.000 0.287 275 I C 0.401 176.588 176.117 0.116 0.000 1.188 275 I CA 0.467 61.834 61.300 0.112 0.000 1.427 275 I CB 0.773 38.827 38.000 0.090 0.000 1.365 275 I HN 0.841 nan 8.210 nan 0.000 0.585 276 S N 5.774 121.544 115.700 0.116 0.000 2.624 276 S HA 0.345 4.818 4.470 0.004 0.000 0.263 276 S C 1.066 175.743 174.600 0.127 0.000 1.287 276 S CA -0.152 58.124 58.200 0.127 0.000 0.990 276 S CB 1.560 64.824 63.200 0.107 0.000 0.950 276 S HN 0.799 nan 8.310 nan 0.000 0.561 277 A N 1.146 124.052 122.820 0.144 0.000 1.898 277 A HA -0.021 4.301 4.320 0.004 0.000 0.216 277 A C 2.184 179.786 177.584 0.030 0.000 1.181 277 A CA 1.698 53.777 52.037 0.069 0.000 0.620 277 A CB -0.939 18.070 19.000 0.015 0.000 0.819 277 A HN 0.893 nan 8.150 nan 0.000 0.442 278 K N -0.224 120.202 120.400 0.044 0.000 2.026 278 K HA -0.005 4.317 4.320 0.004 0.000 0.208 278 K C 2.115 178.753 176.600 0.064 0.000 1.048 278 K CA 1.338 57.643 56.287 0.030 0.000 0.929 278 K CB -0.359 32.161 32.500 0.034 0.000 0.713 278 K HN 0.366 nan 8.250 nan 0.000 0.439 279 A N 0.533 123.407 122.820 0.090 0.000 1.933 279 A HA -0.077 4.246 4.320 0.004 0.000 0.218 279 A C 2.281 179.971 177.584 0.176 0.000 1.175 279 A CA 1.813 53.922 52.037 0.119 0.000 0.628 279 A CB -0.854 18.214 19.000 0.114 0.000 0.814 279 A HN 0.411 nan 8.150 nan 0.000 0.444 280 A N -0.173 122.751 122.820 0.174 0.000 1.933 280 A HA -0.059 4.263 4.320 0.004 0.000 0.218 280 A C 2.091 179.897 177.584 0.370 0.000 1.175 280 A CA 1.471 53.660 52.037 0.254 0.000 0.628 280 A CB -0.595 18.514 19.000 0.182 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -1.005 120.321 121.223 0.171 0.000 2.265 281 L HA -0.150 4.192 4.340 0.004 0.000 0.215 281 L C 2.677 179.743 176.870 0.327 0.000 1.117 281 L CA 0.837 55.744 54.840 0.111 0.000 0.782 281 L CB -0.273 41.729 42.059 -0.096 0.000 0.914 281 L HN 0.439 nan 8.230 nan 0.000 0.441 282 A N -2.298 120.691 122.820 0.281 0.000 2.251 282 A HA -0.050 4.273 4.320 0.004 0.000 0.209 282 A C 0.950 178.711 177.584 0.296 0.000 1.187 282 A CA -0.120 52.069 52.037 0.252 0.000 0.823 282 A CB -0.573 18.521 19.000 0.156 0.000 0.846 282 A HN 0.307 nan 8.150 nan 0.000 0.486 283 H N 0.732 119.990 119.070 0.313 0.000 2.815 283 H HA 0.098 4.657 4.556 0.004 0.000 0.350 283 H C -1.707 173.727 175.328 0.176 0.000 1.080 283 H CA -1.151 55.027 56.048 0.217 0.000 1.433 283 H CB 1.176 31.062 29.762 0.207 0.000 1.432 283 H HN 0.015 nan 8.280 nan 0.000 0.592 284 P HA -0.192 nan 4.420 nan 0.000 0.218 284 P C 1.457 178.851 177.300 0.157 0.000 1.146 284 P CA 0.793 63.903 63.100 0.017 0.000 0.813 284 P CB -0.234 31.405 31.700 -0.101 0.000 0.778 285 F N -0.241 119.812 119.950 0.172 0.000 2.141 285 F HA -0.211 4.318 4.527 0.004 0.000 0.300 285 F C 1.502 177.085 175.800 -0.363 0.000 1.079 285 F CA 1.520 59.399 58.000 -0.201 0.000 1.264 285 F CB -0.764 37.924 39.000 -0.520 0.000 1.011 285 F HN -0.159 nan 8.300 nan 0.000 0.487 286 F N -0.673 119.305 119.950 0.045 0.000 2.727 286 F HA 0.115 4.644 4.527 0.004 0.000 0.302 286 F C 2.088 177.752 175.800 -0.228 0.000 1.097 286 F CA 0.075 57.959 58.000 -0.192 0.000 1.330 286 F CB -0.884 38.076 39.000 -0.066 0.000 1.084 286 F HN -0.077 nan 8.300 nan 0.000 0.578 287 Q N 1.303 121.090 119.800 -0.020 0.000 2.152 287 Q HA -0.199 4.144 4.340 0.004 0.000 0.206 287 Q C 1.062 177.008 176.000 -0.089 0.000 0.985 287 Q CA 1.962 57.744 55.803 -0.035 0.000 0.863 287 Q CB -0.342 28.382 28.738 -0.024 0.000 0.904 287 Q HN 0.442 nan 8.270 nan 0.000 0.422 288 D N -1.498 118.819 120.400 -0.138 0.000 2.559 288 D HA 0.075 4.717 4.640 0.004 0.000 0.234 288 D C -0.136 176.054 176.300 -0.184 0.000 1.226 288 D CA -0.362 53.554 54.000 -0.140 0.000 0.830 288 D CB -0.482 40.245 40.800 -0.122 0.000 1.028 288 D HN 0.059 nan 8.370 nan 0.000 0.492 289 V N 1.173 120.948 119.914 -0.233 0.000 2.811 289 V HA 0.495 4.618 4.120 0.004 0.000 0.302 289 V C 0.312 176.273 176.094 -0.221 0.000 1.063 289 V CA 0.626 62.763 62.300 -0.272 0.000 1.088 289 V CB 1.143 32.696 31.823 -0.449 0.000 0.982 289 V HN 0.616 nan 8.190 nan 0.000 0.485 290 T N 2.862 117.316 114.554 -0.166 0.000 2.778 290 T HA 0.480 4.832 4.350 0.004 0.000 0.293 290 T C -0.648 174.004 174.700 -0.080 0.000 1.144 290 T CA -0.840 61.194 62.100 -0.110 0.000 1.010 290 T CB 1.640 70.455 68.868 -0.088 0.000 1.325 290 T HN 0.660 nan 8.240 nan 0.000 0.515 291 K N 1.916 122.285 120.400 -0.053 0.000 2.762 291 K HA 0.402 4.724 4.320 0.004 0.000 0.180 291 K C -2.518 174.057 176.600 -0.041 0.000 1.067 291 K CA -1.695 54.574 56.287 -0.031 0.000 0.973 291 K CB 0.265 32.763 32.500 -0.003 0.000 1.290 291 K HN 0.444 nan 8.250 nan 0.000 0.604 292 P HA -0.019 nan 4.420 nan 0.000 0.272 292 P C -0.494 176.772 177.300 -0.056 0.000 1.240 292 P CA -0.625 62.440 63.100 -0.058 0.000 0.791 292 P CB 0.796 32.456 31.700 -0.068 0.000 0.978 293 V N -0.088 119.801 119.914 -0.042 0.000 2.465 293 V HA 0.509 4.631 4.120 0.004 0.000 0.279 293 V C -2.264 173.811 176.094 -0.031 0.000 1.045 293 V CA -1.941 60.330 62.300 -0.047 0.000 0.938 293 V CB 0.570 32.356 31.823 -0.061 0.000 0.986 293 V HN 0.480 nan 8.190 nan 0.000 0.467 294 P HA 0.235 nan 4.420 nan 0.000 0.275 294 P C -0.812 176.522 177.300 0.057 0.000 1.228 294 P CA -0.131 63.014 63.100 0.074 0.000 0.786 294 P CB 0.490 32.141 31.700 -0.080 0.000 0.927 295 H N 2.049 121.235 119.070 0.194 0.000 2.668 295 H HA 0.382 4.940 4.556 0.004 0.000 0.303 295 H C -0.750 174.723 175.328 0.241 0.000 1.074 295 H CA -0.156 55.986 56.048 0.158 0.000 1.406 295 H CB 0.529 30.352 29.762 0.100 0.000 1.442 295 H HN 0.230 nan 8.280 nan 0.000 0.482 296 L N 5.207 126.590 121.223 0.267 0.000 2.406 296 L HA 0.324 4.666 4.340 0.004 0.000 0.272 296 L C 0.411 177.404 176.870 0.204 0.000 0.980 296 L CA -0.188 54.774 54.840 0.203 0.000 0.831 296 L CB 1.436 43.503 42.059 0.012 0.000 1.253 296 L HN 0.517 nan 8.230 nan 0.000 0.406 297 R N 4.103 124.720 120.500 0.195 0.000 2.997 297 R HA 0.325 4.668 4.340 0.004 0.000 0.358 297 R C -0.635 175.730 176.300 0.108 0.000 1.191 297 R CA -0.446 55.746 56.100 0.154 0.000 1.113 297 R CB 0.089 30.470 30.300 0.135 0.000 1.433 297 R HN 0.555 nan 8.270 nan 0.000 0.584 298 L N 0.000 121.275 121.223 0.087 0.000 2.949 298 L HA 0.000 4.342 4.340 0.004 0.000 0.249 298 L CA 0.000 54.885 54.840 0.075 0.000 0.813 298 L CB 0.000 42.105 42.059 0.076 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502