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 1uqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APXXXXXXXA GGLAVGILGA LKAAGGLWFG WSGETGNEDQ DATA SEQUENCE PLKKVKKGNI TWASFNLSEQ DLDEYYNQFS NAVLWPAFHY RLDLVQFQRP DATA SEQUENCE AWDGYLRVNA LLADKLLPLL QDDDIIWIHD YHLLPFAHEL RKRGVNNRIG DATA SEQUENCE FFLHIPFPTP EIFNALPTYD TLLEQLCDYD LLGFQTENDR LAFLDCLSNL DATA SEQUENCE TRVTTRSAKS HTAWGKAFRT EVYPIGIEPK EIAKQAAGPL PPKLAQLKAE DATA SEQUENCE LKNVQNIFSV ERLDYSKGLP ERFLAYEALL EKYPQHHGKI RYTQIAPTSR DATA SEQUENCE GDVQAYQDIR HQLENEAGRI NGKYGQLGWT PLYYLNQHFD RKLLMKIFRY DATA SEQUENCE SDVGLVTPLR DGMNLVAKEY VAAQDPANPG VLVLSQFAGA ANELTSALIV DATA SEQUENCE NPYDRDEVAA ALDRALTMSL AERISRHAEM LDVIVKNDIN HWQECFISDL DATA SEQUENCE KQIVPR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 R N 1.951 122.462 120.500 0.019 0.000 2.638 2 R HA 0.269 4.605 4.340 -0.007 0.000 0.268 2 R C -0.388 175.936 176.300 0.040 0.000 1.006 2 R CA 0.216 56.331 56.100 0.026 0.000 1.088 2 R CB 0.285 30.602 30.300 0.029 0.000 0.950 2 R HN 0.527 nan 8.270 nan 0.000 0.419 3 L N 4.701 125.952 121.223 0.047 0.000 2.313 3 L HA 0.410 4.746 4.340 -0.007 0.000 0.283 3 L C -1.360 175.567 176.870 0.095 0.000 1.013 3 L CA -0.436 54.452 54.840 0.080 0.000 0.816 3 L CB 2.003 44.111 42.059 0.083 0.000 1.236 3 L HN 0.334 nan 8.230 nan 0.000 0.419 4 V N 6.061 126.060 119.914 0.142 0.000 2.357 4 V HA 0.492 4.607 4.120 -0.007 0.000 0.284 4 V C -0.306 175.934 176.094 0.244 0.000 1.018 4 V CA -0.640 61.763 62.300 0.171 0.000 0.841 4 V CB 1.602 33.517 31.823 0.154 0.000 0.991 4 V HN 0.551 nan 8.190 nan 0.000 0.437 5 V N 6.003 126.048 119.914 0.218 0.000 2.435 5 V HA 0.657 4.773 4.120 -0.007 0.000 0.290 5 V C -0.100 176.226 176.094 0.386 0.000 1.030 5 V CA -0.556 61.867 62.300 0.206 0.000 0.881 5 V CB 1.818 33.541 31.823 -0.165 0.000 0.983 5 V HN 0.726 nan 8.190 nan 0.000 0.445 6 V N 3.167 123.327 119.914 0.410 0.000 2.789 6 V HA 1.029 5.145 4.120 -0.007 0.000 0.311 6 V C -0.434 175.888 176.094 0.380 0.000 1.073 6 V CA -0.088 62.500 62.300 0.481 0.000 0.921 6 V CB 2.282 34.416 31.823 0.518 0.000 1.009 6 V HN 1.074 nan 8.190 nan 0.000 0.426 7 S N 2.958 118.870 115.700 0.353 0.000 2.556 7 S HA 0.451 4.917 4.470 -0.007 0.000 0.271 7 S C 0.511 175.194 174.600 0.138 0.000 1.135 7 S CA -0.520 57.833 58.200 0.256 0.000 0.858 7 S CB 1.515 64.871 63.200 0.260 0.000 1.114 7 S HN 0.839 nan 8.310 nan 0.000 0.468 8 N N 0.922 119.673 118.700 0.086 0.000 2.089 8 N HA -0.163 4.573 4.740 -0.007 0.000 0.198 8 N C 0.206 175.746 175.510 0.050 0.000 1.017 8 N CA 1.416 54.498 53.050 0.054 0.000 0.880 8 N CB -0.035 38.371 38.487 -0.136 0.000 1.042 8 N HN 0.532 nan 8.380 nan 0.000 0.446 9 R N -0.449 119.987 120.500 -0.108 0.000 2.808 9 R HA 0.535 4.870 4.340 -0.007 0.000 0.272 9 R C -0.479 175.623 176.300 -0.330 0.000 0.995 9 R CA -0.567 55.356 56.100 -0.296 0.000 0.917 9 R CB 2.399 32.563 30.300 -0.227 0.000 1.217 9 R HN 0.008 nan 8.270 nan 0.000 0.471 10 I N -0.392 119.878 120.570 -0.500 0.000 3.814 10 I HA 0.749 4.915 4.170 -0.007 0.000 0.268 10 I C -1.299 174.441 176.117 -0.629 0.000 1.133 10 I CA -0.974 59.853 61.300 -0.787 0.000 1.236 10 I CB 2.354 39.820 38.000 -0.889 0.000 1.379 10 I HN 0.725 nan 8.210 nan 0.000 0.463 11 A N 3.015 125.424 122.820 -0.685 0.000 2.483 11 A HA 0.501 4.816 4.320 -0.007 0.000 0.298 11 A C -2.768 174.614 177.584 -0.337 0.000 1.052 11 A CA -0.791 51.030 52.037 -0.360 0.000 0.978 11 A CB -0.008 18.905 19.000 -0.145 0.000 1.506 11 A HN 0.339 nan 8.150 nan 0.000 0.388 21 G N -2.287 106.555 108.800 0.071 0.000 2.403 21 G HA2 0.532 4.488 3.960 -0.007 0.000 0.223 21 G HA3 0.532 4.488 3.960 -0.007 0.000 0.223 21 G C 0.584 175.520 174.900 0.061 0.000 1.287 21 G CA 1.010 46.151 45.100 0.068 0.000 0.982 21 G HN 1.657 nan 8.290 nan 0.000 0.471 22 G N -1.038 107.787 108.800 0.042 0.000 2.604 22 G HA2 0.480 4.436 3.960 -0.007 0.000 0.202 22 G HA3 0.480 4.436 3.960 -0.007 0.000 0.202 22 G C 1.653 176.533 174.900 -0.033 0.000 1.212 22 G CA 1.192 46.299 45.100 0.013 0.000 0.627 22 G HN 1.374 nan 8.290 nan 0.000 0.850 23 L N 2.046 123.234 121.223 -0.059 0.000 2.042 23 L HA 0.218 4.553 4.340 -0.007 0.000 0.210 23 L C 2.859 179.681 176.870 -0.080 0.000 1.076 23 L CA 2.764 57.539 54.840 -0.109 0.000 0.749 23 L CB -0.558 41.428 42.059 -0.121 0.000 0.893 23 L HN 0.262 nan 8.230 nan 0.000 0.432 24 A N -0.660 122.158 122.820 -0.003 0.000 1.940 24 A HA -0.198 4.118 4.320 -0.007 0.000 0.219 24 A C 2.459 180.050 177.584 0.012 0.000 1.176 24 A CA 2.037 54.110 52.037 0.060 0.000 0.631 24 A CB -1.432 17.704 19.000 0.226 0.000 0.814 24 A HN 0.520 nan 8.150 nan 0.000 0.446 25 V N -0.178 119.758 119.914 0.038 0.000 2.515 25 V HA -0.023 4.093 4.120 -0.007 0.000 0.250 25 V C 2.135 178.258 176.094 0.048 0.000 1.058 25 V CA 2.447 64.778 62.300 0.052 0.000 1.064 25 V CB -0.919 30.944 31.823 0.066 0.000 0.675 25 V HN 0.450 nan 8.190 nan 0.000 0.461 26 G N 0.100 108.937 108.800 0.062 0.000 2.404 26 G HA2 -0.154 3.801 3.960 -0.007 0.000 0.215 26 G HA3 -0.154 3.801 3.960 -0.007 0.000 0.215 26 G C 1.551 176.488 174.900 0.062 0.000 1.174 26 G CA 1.157 46.364 45.100 0.178 0.000 0.780 26 G HN 0.546 nan 8.290 nan 0.000 0.537 27 I N 0.234 120.693 120.570 -0.185 0.000 2.226 27 I HA -0.108 4.057 4.170 -0.007 0.000 0.245 27 I C 2.547 178.427 176.117 -0.396 0.000 1.100 27 I CA 0.394 61.403 61.300 -0.485 0.000 1.374 27 I CB -0.167 37.195 38.000 -1.064 0.000 1.057 27 I HN 0.066 nan 8.210 nan 0.000 0.413 28 L N 0.811 121.863 121.223 -0.284 0.000 2.046 28 L HA -0.099 4.237 4.340 -0.007 0.000 0.208 28 L C 2.630 179.476 176.870 -0.041 0.000 1.077 28 L CA 2.104 56.871 54.840 -0.121 0.000 0.747 28 L CB -2.036 40.050 42.059 0.045 0.000 0.896 28 L HN 0.242 nan 8.230 nan 0.000 0.432 29 G N -1.023 107.779 108.800 0.003 0.000 2.418 29 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.217 29 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.217 29 G C 1.681 176.602 174.900 0.036 0.000 1.158 29 G CA 0.918 46.043 45.100 0.042 0.000 0.771 29 G HN 0.505 nan 8.290 nan 0.000 0.545 30 A N 0.266 123.111 122.820 0.042 0.000 1.930 30 A HA 0.209 4.525 4.320 -0.007 0.000 0.217 30 A C 2.406 180.000 177.584 0.017 0.000 1.175 30 A CA 1.028 53.105 52.037 0.066 0.000 0.627 30 A CB -0.286 18.835 19.000 0.201 0.000 0.815 30 A HN 0.349 nan 8.150 nan 0.000 0.443 31 L N -0.721 120.473 121.223 -0.049 0.000 2.109 31 L HA -0.102 4.234 4.340 -0.007 0.000 0.207 31 L C 2.585 179.426 176.870 -0.048 0.000 1.086 31 L CA 1.293 56.084 54.840 -0.082 0.000 0.760 31 L CB -0.323 41.619 42.059 -0.195 0.000 0.910 31 L HN 0.300 nan 8.230 nan 0.000 0.437 32 K N 0.616 121.002 120.400 -0.024 0.000 2.147 32 K HA -0.169 4.147 4.320 -0.007 0.000 0.205 32 K C 1.943 178.552 176.600 0.015 0.000 1.049 32 K CA 1.436 57.728 56.287 0.008 0.000 0.936 32 K CB 0.061 32.581 32.500 0.033 0.000 0.722 32 K HN 0.302 nan 8.250 nan 0.000 0.446 33 A N 0.549 123.378 122.820 0.014 0.000 1.855 33 A HA 0.051 4.367 4.320 -0.007 0.000 0.213 33 A C 2.240 179.830 177.584 0.010 0.000 1.195 33 A CA 1.556 53.602 52.037 0.016 0.000 0.610 33 A CB -0.467 18.543 19.000 0.017 0.000 0.837 33 A HN 0.357 nan 8.150 nan 0.000 0.444 34 A N -1.437 121.388 122.820 0.007 0.000 1.984 34 A HA 0.464 4.780 4.320 -0.007 0.000 0.214 34 A C 1.530 179.117 177.584 0.005 0.000 1.173 34 A CA 1.316 53.357 52.037 0.006 0.000 0.673 34 A CB -1.015 17.992 19.000 0.011 0.000 0.830 34 A HN 2.164 nan 8.150 nan 0.000 0.453 35 G N -2.740 106.058 108.800 -0.003 0.000 2.755 35 G HA2 0.442 4.398 3.960 -0.007 0.000 0.686 35 G HA3 0.442 4.398 3.960 -0.007 0.000 0.686 35 G C 0.455 175.346 174.900 -0.015 0.000 1.427 35 G CA -0.036 45.058 45.100 -0.010 0.000 0.873 35 G HN 2.215 nan 8.290 nan 0.000 0.580 36 G N -1.010 107.773 108.800 -0.029 0.000 2.403 36 G HA2 0.654 4.610 3.960 -0.007 0.000 0.223 36 G HA3 0.654 4.610 3.960 -0.007 0.000 0.223 36 G C -1.320 173.562 174.900 -0.031 0.000 1.287 36 G CA 0.268 45.360 45.100 -0.013 0.000 0.982 36 G HN 2.336 nan 8.290 nan 0.000 0.471 37 L N -0.976 120.253 121.223 0.009 0.000 2.464 37 L HA 0.865 5.201 4.340 -0.007 0.000 0.266 37 L C -1.900 175.060 176.870 0.151 0.000 0.965 37 L CA -0.677 54.199 54.840 0.059 0.000 0.833 37 L CB 2.103 44.234 42.059 0.120 0.000 1.296 37 L HN 0.819 nan 8.230 nan 0.000 0.405 38 W N 6.090 127.323 121.300 -0.111 0.000 2.475 38 W HA 0.524 5.180 4.660 -0.007 0.000 0.317 38 W C -1.913 174.700 176.519 0.157 0.000 1.046 38 W CA -1.599 55.727 57.345 -0.032 0.000 1.215 38 W CB 1.538 30.862 29.460 -0.226 0.000 1.335 38 W HN 0.509 nan 8.180 nan 0.000 0.471 39 F N 5.517 125.700 119.950 0.387 0.000 2.518 39 F HA 0.773 5.295 4.527 -0.007 0.000 0.323 39 F C -0.089 175.860 175.800 0.249 0.000 1.129 39 F CA -0.253 57.914 58.000 0.279 0.000 0.920 39 F CB 1.450 40.632 39.000 0.303 0.000 1.160 39 F HN 0.469 nan 8.300 nan 0.000 0.440 40 G N 4.693 113.201 108.800 -0.488 0.000 2.523 40 G HA2 0.160 4.115 3.960 -0.007 0.000 0.291 40 G HA3 0.160 4.115 3.960 -0.007 0.000 0.291 40 G C -2.200 172.031 174.900 -1.116 0.000 1.450 40 G CA -0.944 43.844 45.100 -0.520 0.000 0.790 40 G HN 0.896 nan 8.290 nan 0.000 0.496 41 W N 0.367 121.024 121.300 -1.073 0.000 2.141 41 W HA 0.709 5.365 4.660 -0.007 0.000 0.354 41 W C -0.722 175.346 176.519 -0.752 0.000 1.297 41 W CA -0.143 56.488 57.345 -1.189 0.000 1.380 41 W CB 1.649 30.830 29.460 -0.465 0.000 1.168 41 W HN 0.770 nan 8.180 nan 0.000 0.639 42 S N 1.728 116.533 115.700 -1.491 0.000 2.599 42 S HA 0.333 4.799 4.470 -0.007 0.000 0.269 42 S C -0.261 173.246 174.600 -1.822 0.000 1.135 42 S CA -0.188 57.093 58.200 -1.531 0.000 1.027 42 S CB -0.152 62.544 63.200 -0.839 0.000 1.129 42 S HN 0.923 nan 8.310 nan 0.000 0.458 43 G N 2.759 110.435 108.800 -1.873 0.000 2.368 43 G HA2 0.385 4.341 3.960 -0.007 0.000 0.233 43 G HA3 0.385 4.341 3.960 -0.007 0.000 0.233 43 G C 0.232 174.886 174.900 -0.410 0.000 1.267 43 G CA 1.157 45.639 45.100 -1.029 0.000 0.873 43 G HN 0.913 nan 8.290 nan 0.000 0.539 44 E N -0.193 119.978 120.200 -0.048 0.000 2.370 44 E HA -0.056 4.290 4.350 -0.007 0.000 0.291 44 E C 0.564 177.219 176.600 0.092 0.000 1.090 44 E CA 0.176 56.573 56.400 -0.006 0.000 2.218 44 E CB -0.475 29.177 29.700 -0.079 0.000 2.175 44 E HN 0.660 nan 8.360 nan 0.000 1.177 45 T N -0.541 114.059 114.554 0.078 0.000 2.899 45 T HA 0.484 4.830 4.350 -0.007 0.000 0.295 45 T C 0.878 175.574 174.700 -0.007 0.000 1.033 45 T CA 0.513 62.645 62.100 0.053 0.000 1.084 45 T CB 1.207 70.115 68.868 0.067 0.000 0.979 45 T HN 0.443 nan 8.240 nan 0.000 0.532 46 G N 3.188 111.970 108.800 -0.029 0.000 2.497 46 G HA2 0.149 4.105 3.960 -0.007 0.000 0.210 46 G HA3 0.149 4.105 3.960 -0.007 0.000 0.210 46 G C 0.395 175.282 174.900 -0.021 0.000 1.177 46 G CA -0.033 45.039 45.100 -0.047 0.000 0.822 46 G HN 0.685 nan 8.290 nan 0.000 0.550 47 N N -0.145 118.553 118.700 -0.003 0.000 2.549 47 N HA 0.112 4.848 4.740 -0.007 0.000 0.290 47 N C 0.038 175.570 175.510 0.036 0.000 1.122 47 N CA -0.446 52.610 53.050 0.011 0.000 0.885 47 N CB 2.531 41.020 38.487 0.004 0.000 1.455 47 N HN -0.025 nan 8.380 nan 0.000 0.521 48 E N 1.060 121.283 120.200 0.038 0.000 2.031 48 E HA -0.135 4.210 4.350 -0.007 0.000 0.193 48 E C -0.462 176.167 176.600 0.048 0.000 0.994 48 E CA 1.499 57.929 56.400 0.050 0.000 0.800 48 E CB 0.244 29.965 29.700 0.036 0.000 0.752 48 E HN 0.495 nan 8.360 nan 0.000 0.447 49 D N 0.917 121.337 120.400 0.032 0.000 2.505 49 D HA 0.177 4.812 4.640 -0.007 0.000 0.242 49 D C -0.900 175.417 176.300 0.029 0.000 1.136 49 D CA -0.016 54.001 54.000 0.028 0.000 0.954 49 D CB 0.230 41.040 40.800 0.017 0.000 1.002 49 D HN -0.078 nan 8.370 nan 0.000 0.512 50 Q N 1.905 121.729 119.800 0.041 0.000 2.389 50 Q HA 0.387 4.723 4.340 -0.007 0.000 0.277 50 Q C -2.385 173.647 176.000 0.053 0.000 1.082 50 Q CA -1.815 54.010 55.803 0.038 0.000 0.810 50 Q CB 2.324 31.080 28.738 0.030 0.000 1.374 50 Q HN 0.293 nan 8.270 nan 0.000 0.422 51 P HA 0.041 nan 4.420 nan 0.000 0.266 51 P C -0.066 177.283 177.300 0.080 0.000 1.195 51 P CA -0.033 63.102 63.100 0.060 0.000 0.768 51 P CB 0.233 31.960 31.700 0.045 0.000 0.838 52 L N 0.094 121.386 121.223 0.116 0.000 2.499 52 L HA 0.204 4.540 4.340 -0.007 0.000 0.281 52 L C 0.363 177.299 176.870 0.109 0.000 1.234 52 L CA -0.275 54.658 54.840 0.155 0.000 0.839 52 L CB -0.142 42.059 42.059 0.237 0.000 1.104 52 L HN 0.192 nan 8.230 nan 0.000 0.500 53 K N 2.870 123.322 120.400 0.087 0.000 2.250 53 K HA 0.210 4.526 4.320 -0.007 0.000 0.285 53 K C -0.598 176.053 176.600 0.085 0.000 1.097 53 K CA 0.040 56.355 56.287 0.046 0.000 0.913 53 K CB 0.856 33.344 32.500 -0.020 0.000 1.179 53 K HN 0.504 nan 8.250 nan 0.000 0.462 54 K N 2.720 123.176 120.400 0.093 0.000 2.231 54 K HA 0.121 4.437 4.320 -0.007 0.000 0.255 54 K C -0.385 176.285 176.600 0.117 0.000 1.108 54 K CA -0.373 55.989 56.287 0.126 0.000 0.997 54 K CB 0.402 32.971 32.500 0.115 0.000 1.549 54 K HN 0.297 nan 8.250 nan 0.000 0.419 55 V N 0.322 120.326 119.914 0.150 0.000 2.370 55 V HA 0.500 4.616 4.120 -0.007 0.000 0.283 55 V C -0.441 175.812 176.094 0.264 0.000 1.023 55 V CA -0.906 61.471 62.300 0.128 0.000 0.857 55 V CB 1.349 33.175 31.823 0.006 0.000 0.985 55 V HN 0.444 nan 8.190 nan 0.000 0.443 56 K N 3.202 123.728 120.400 0.210 0.000 2.323 56 K HA 0.493 4.809 4.320 -0.007 0.000 0.259 56 K C 0.299 177.051 176.600 0.253 0.000 0.947 56 K CA -0.801 55.648 56.287 0.269 0.000 0.819 56 K CB 2.010 34.612 32.500 0.170 0.000 1.109 56 K HN 0.775 nan 8.250 nan 0.000 0.429 57 K N 2.575 123.215 120.400 0.401 0.000 2.057 57 K HA 0.235 4.550 4.320 -0.007 0.000 0.209 57 K C 0.946 177.667 176.600 0.202 0.000 1.028 57 K CA 1.915 58.399 56.287 0.327 0.000 0.950 57 K CB -0.095 32.763 32.500 0.597 0.000 0.784 57 K HN 0.682 nan 8.250 nan 0.000 0.448 58 G N -1.154 107.759 108.800 0.188 0.000 3.824 58 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.198 58 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.198 58 G C 1.016 175.968 174.900 0.087 0.000 1.400 58 G CA 0.072 45.242 45.100 0.116 0.000 0.912 58 G HN 0.311 nan 8.290 nan 0.000 0.638 59 N N -0.459 118.284 118.700 0.072 0.000 2.415 59 N HA 0.271 5.007 4.740 -0.007 0.000 0.174 59 N C 0.027 175.529 175.510 -0.012 0.000 1.048 59 N CA -0.017 53.051 53.050 0.031 0.000 0.895 59 N CB 0.449 38.949 38.487 0.021 0.000 1.036 59 N HN 0.248 nan 8.380 nan 0.000 0.449 60 I N -0.240 120.298 120.570 -0.054 0.000 2.437 60 I HA 0.157 4.322 4.170 -0.007 0.000 0.298 60 I C 0.503 176.567 176.117 -0.089 0.000 0.984 60 I CA -0.188 60.958 61.300 -0.257 0.000 1.214 60 I CB 2.108 39.663 38.000 -0.743 0.000 1.365 60 I HN -0.121 nan 8.210 nan 0.000 0.469 61 T N 2.109 116.626 114.554 -0.061 0.000 2.975 61 T HA 0.101 4.446 4.350 -0.007 0.000 0.257 61 T C -0.307 174.586 174.700 0.321 0.000 1.003 61 T CA -0.085 62.116 62.100 0.168 0.000 0.932 61 T CB 0.042 68.982 68.868 0.120 0.000 1.087 61 T HN 0.444 nan 8.240 nan 0.000 0.512 62 W N 1.636 123.029 121.300 0.154 0.000 3.082 62 W HA -0.109 4.546 4.660 -0.007 0.000 0.441 62 W C -0.106 176.461 176.519 0.080 0.000 1.837 62 W CA 0.016 57.426 57.345 0.109 0.000 0.460 62 W CB -1.272 28.206 29.460 0.030 0.000 2.859 62 W HN 0.333 nan 8.180 nan 0.000 0.418 63 A N 3.286 126.281 122.820 0.292 0.000 2.359 63 A HA 0.761 5.076 4.320 -0.007 0.000 0.303 63 A C -0.242 177.393 177.584 0.084 0.000 1.066 63 A CA 0.232 52.413 52.037 0.240 0.000 0.730 63 A CB 1.911 21.139 19.000 0.380 0.000 1.211 63 A HN 0.884 nan 8.150 nan 0.000 0.439 64 S N 1.437 117.132 115.700 -0.008 0.000 2.671 64 S HA 0.990 5.456 4.470 -0.007 0.000 0.299 64 S C -0.679 173.870 174.600 -0.084 0.000 1.116 64 S CA -0.565 57.483 58.200 -0.255 0.000 0.912 64 S CB 1.407 64.382 63.200 -0.375 0.000 1.130 64 S HN 1.691 nan 8.310 nan 0.000 0.501 65 F N -0.788 119.091 119.950 -0.118 0.000 2.693 65 F HA 0.611 5.134 4.527 -0.007 0.000 0.309 65 F C -0.443 175.399 175.800 0.070 0.000 1.129 65 F CA -1.142 56.844 58.000 -0.023 0.000 0.948 65 F CB 0.298 39.293 39.000 -0.009 0.000 1.315 65 F HN 0.641 nan 8.300 nan 0.000 0.447 66 N N 0.082 118.982 118.700 0.334 0.000 2.577 66 N HA 0.830 5.566 4.740 -0.007 0.000 0.296 66 N C -1.710 174.129 175.510 0.549 0.000 1.357 66 N CA -0.620 52.661 53.050 0.384 0.000 0.896 66 N CB 0.613 39.214 38.487 0.189 0.000 1.102 66 N HN 0.608 nan 8.380 nan 0.000 0.506 67 L N -1.049 120.392 121.223 0.365 0.000 3.055 67 L HA 0.164 4.500 4.340 -0.007 0.000 0.260 67 L C -1.414 175.519 176.870 0.106 0.000 0.986 67 L CA -0.466 54.459 54.840 0.142 0.000 1.009 67 L CB 1.672 43.641 42.059 -0.150 0.000 1.508 67 L HN 0.602 nan 8.230 nan 0.000 0.407 68 S N -0.171 115.545 115.700 0.027 0.000 2.585 68 S HA 0.404 4.870 4.470 -0.007 0.000 0.277 68 S C 0.551 175.173 174.600 0.037 0.000 1.241 68 S CA -0.377 57.842 58.200 0.033 0.000 1.041 68 S CB 1.540 64.746 63.200 0.010 0.000 0.987 68 S HN 0.722 nan 8.310 nan 0.000 0.512 69 E N 0.826 121.055 120.200 0.049 0.000 2.267 69 E HA -0.222 4.124 4.350 -0.007 0.000 0.197 69 E C 1.849 178.476 176.600 0.046 0.000 0.998 69 E CA 1.046 57.478 56.400 0.053 0.000 0.830 69 E CB -0.048 29.678 29.700 0.045 0.000 0.751 69 E HN 0.824 nan 8.360 nan 0.000 0.491 70 Q N 0.652 120.471 119.800 0.033 0.000 2.083 70 Q HA -0.165 4.171 4.340 -0.007 0.000 0.198 70 Q C 1.347 177.370 176.000 0.039 0.000 0.969 70 Q CA 1.234 57.057 55.803 0.032 0.000 0.838 70 Q CB 0.240 28.990 28.738 0.019 0.000 0.900 70 Q HN 0.162 nan 8.270 nan 0.000 0.436 71 D N 0.817 121.227 120.400 0.017 0.000 2.097 71 D HA -0.169 4.467 4.640 -0.007 0.000 0.195 71 D C 1.975 178.327 176.300 0.086 0.000 0.989 71 D CA 0.670 54.676 54.000 0.010 0.000 0.827 71 D CB -0.303 40.449 40.800 -0.079 0.000 0.966 71 D HN 0.246 nan 8.370 nan 0.000 0.456 72 L N 0.708 121.962 121.223 0.053 0.000 2.013 72 L HA -0.256 4.079 4.340 -0.007 0.000 0.212 72 L C 2.113 179.086 176.870 0.171 0.000 1.073 72 L CA 1.770 56.670 54.840 0.099 0.000 0.753 72 L CB -0.295 41.812 42.059 0.080 0.000 0.890 72 L HN 0.011 nan 8.230 nan 0.000 0.432 73 D N -0.600 119.876 120.400 0.127 0.000 2.117 73 D HA -0.192 4.444 4.640 -0.007 0.000 0.198 73 D C 2.065 178.445 176.300 0.134 0.000 0.982 73 D CA 1.351 55.423 54.000 0.119 0.000 0.828 73 D CB 0.211 41.059 40.800 0.080 0.000 0.967 73 D HN 0.364 nan 8.370 nan 0.000 0.464 74 E N -1.244 119.043 120.200 0.145 0.000 2.076 74 E HA -0.111 4.235 4.350 -0.007 0.000 0.190 74 E C 1.831 178.599 176.600 0.280 0.000 0.979 74 E CA 0.437 56.938 56.400 0.168 0.000 0.807 74 E CB -0.198 29.575 29.700 0.122 0.000 0.761 74 E HN 0.474 nan 8.360 nan 0.000 0.454 75 Y N -0.072 120.323 120.300 0.159 0.000 2.090 75 Y HA -0.329 4.217 4.550 -0.007 0.000 0.274 75 Y C 2.279 178.383 175.900 0.341 0.000 1.110 75 Y CA 1.700 59.946 58.100 0.242 0.000 1.092 75 Y CB -0.243 38.266 38.460 0.082 0.000 0.992 75 Y HN 0.033 nan 8.280 nan 0.000 0.479 76 Y N 0.736 120.901 120.300 -0.225 0.000 2.230 76 Y HA -0.000 4.545 4.550 -0.007 0.000 0.294 76 Y C 2.082 177.947 175.900 -0.059 0.000 1.120 76 Y CA 1.799 59.684 58.100 -0.359 0.000 1.129 76 Y CB -0.649 37.592 38.460 -0.365 0.000 1.040 76 Y HN 0.205 nan 8.280 nan 0.000 0.519 77 N N -0.473 118.347 118.700 0.200 0.000 2.381 77 N HA -0.148 4.588 4.740 -0.007 0.000 0.182 77 N C 1.488 177.017 175.510 0.031 0.000 1.025 77 N CA 1.099 54.207 53.050 0.097 0.000 0.888 77 N CB 0.062 38.633 38.487 0.141 0.000 0.965 77 N HN 0.537 nan 8.380 nan 0.000 0.438 78 Q N -0.507 119.338 119.800 0.075 0.000 2.514 78 Q HA 0.109 4.444 4.340 -0.007 0.000 0.191 78 Q C 1.324 177.369 176.000 0.075 0.000 0.968 78 Q CA -0.039 55.809 55.803 0.075 0.000 0.852 78 Q CB -0.111 28.688 28.738 0.101 0.000 1.051 78 Q HN 0.160 nan 8.270 nan 0.000 0.604 79 F N 1.599 121.564 119.950 0.026 0.000 2.075 79 F HA -0.206 4.317 4.527 -0.007 0.000 0.297 79 F C 2.427 178.182 175.800 -0.075 0.000 1.113 79 F CA 1.688 59.672 58.000 -0.027 0.000 1.218 79 F CB -0.101 38.869 39.000 -0.049 0.000 0.984 79 F HN 0.021 nan 8.300 nan 0.000 0.472 80 S N 0.301 116.056 115.700 0.091 0.000 2.359 80 S HA -0.203 4.263 4.470 -0.007 0.000 0.224 80 S C 1.515 176.140 174.600 0.042 0.000 1.035 80 S CA 1.742 59.983 58.200 0.069 0.000 1.018 80 S CB -0.353 62.843 63.200 -0.006 0.000 0.876 80 S HN 0.429 nan 8.310 nan 0.000 0.448 81 N N 0.016 118.687 118.700 -0.049 0.000 2.250 81 N HA 0.332 5.068 4.740 -0.007 0.000 0.190 81 N C 0.931 176.462 175.510 0.034 0.000 1.116 81 N CA 0.646 53.671 53.050 -0.041 0.000 0.881 81 N CB 0.288 38.622 38.487 -0.255 0.000 1.006 81 N HN 0.364 nan 8.380 nan 0.000 0.491 82 A N -0.568 122.242 122.820 -0.016 0.000 2.324 82 A HA 0.339 4.655 4.320 -0.007 0.000 0.220 82 A C 1.591 179.138 177.584 -0.062 0.000 1.209 82 A CA 0.223 52.263 52.037 0.006 0.000 0.918 82 A CB 0.459 19.460 19.000 0.002 0.000 0.959 82 A HN 0.016 nan 8.150 nan 0.000 0.507 83 V N -0.808 118.975 119.914 -0.218 0.000 3.001 83 V HA 0.094 4.209 4.120 -0.007 0.000 0.228 83 V C 2.219 178.120 176.094 -0.323 0.000 1.204 83 V CA 0.645 62.736 62.300 -0.347 0.000 1.247 83 V CB -0.735 30.629 31.823 -0.764 0.000 1.093 83 V HN 0.425 nan 8.190 nan 0.000 0.504 84 L N -0.300 120.642 121.223 -0.467 0.000 1.994 84 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 84 L C 2.463 179.114 176.870 -0.366 0.000 1.071 84 L CA 2.326 56.888 54.840 -0.464 0.000 0.745 84 L CB -0.522 41.259 42.059 -0.463 0.000 0.892 84 L HN 0.584 nan 8.230 nan 0.000 0.431 85 W N 2.720 123.779 121.300 -0.403 0.000 2.333 85 W HA -0.144 4.511 4.660 -0.007 0.000 0.316 85 W C -0.638 175.955 176.519 0.124 0.000 1.215 85 W CA 1.880 59.075 57.345 -0.250 0.000 1.278 85 W CB -1.522 27.815 29.460 -0.206 0.000 1.154 85 W HN 0.113 nan 8.180 nan 0.000 0.486 86 P HA -0.155 nan 4.420 nan 0.000 0.216 86 P C 1.606 178.957 177.300 0.085 0.000 1.153 86 P CA 3.027 66.265 63.100 0.230 0.000 0.848 86 P CB -0.399 31.366 31.700 0.108 0.000 0.787 87 A N -0.444 122.399 122.820 0.040 0.000 1.902 87 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 87 A C 2.209 179.801 177.584 0.013 0.000 1.181 87 A CA 1.341 53.382 52.037 0.006 0.000 0.623 87 A CB -1.856 17.154 19.000 0.017 0.000 0.818 87 A HN 0.129 nan 8.150 nan 0.000 0.443 88 F N -1.269 118.526 119.950 -0.258 0.000 2.365 88 F HA -0.115 4.408 4.527 -0.007 0.000 0.300 88 F C 1.573 177.122 175.800 -0.418 0.000 1.090 88 F CA 0.806 58.582 58.000 -0.373 0.000 1.408 88 F CB -0.046 38.708 39.000 -0.412 0.000 1.060 88 F HN 0.308 nan 8.300 nan 0.000 0.534 89 H N -1.802 117.213 119.070 -0.092 0.000 2.568 89 H HA 0.144 4.696 4.556 -0.007 0.000 0.302 89 H C -0.674 174.759 175.328 0.174 0.000 1.065 89 H CA -0.345 55.697 56.048 -0.010 0.000 1.140 89 H CB -0.718 28.924 29.762 -0.199 0.000 1.474 89 H HN 0.125 nan 8.280 nan 0.000 0.545 90 Y N -0.228 120.057 120.300 -0.025 0.000 3.929 90 Y HA -0.283 4.263 4.550 -0.007 0.000 0.225 90 Y C 0.039 175.917 175.900 -0.037 0.000 1.200 90 Y CA 0.095 58.168 58.100 -0.045 0.000 1.791 90 Y CB -1.081 37.340 38.460 -0.066 0.000 1.561 90 Y HN 0.325 nan 8.280 nan 0.000 0.657 91 R N 0.585 121.105 120.500 0.034 0.000 2.629 91 R HA 0.241 4.577 4.340 -0.007 0.000 0.277 91 R C 0.514 176.766 176.300 -0.080 0.000 1.637 91 R CA -0.544 55.534 56.100 -0.037 0.000 1.663 91 R CB 0.630 30.867 30.300 -0.104 0.000 1.228 91 R HN 0.156 nan 8.270 nan 0.000 0.632 92 L N 1.742 122.918 121.223 -0.079 0.000 2.191 92 L HA -0.171 4.164 4.340 -0.007 0.000 0.212 92 L C 2.062 178.884 176.870 -0.080 0.000 1.103 92 L CA 1.865 56.652 54.840 -0.089 0.000 0.769 92 L CB -0.378 41.622 42.059 -0.097 0.000 0.908 92 L HN 0.482 nan 8.230 nan 0.000 0.438 93 D N -1.711 118.641 120.400 -0.080 0.000 2.310 93 D HA -0.195 4.441 4.640 -0.007 0.000 0.212 93 D C 1.751 177.997 176.300 -0.089 0.000 0.965 93 D CA 0.690 54.646 54.000 -0.074 0.000 0.879 93 D CB 0.083 40.843 40.800 -0.067 0.000 0.921 93 D HN 0.220 nan 8.370 nan 0.000 0.510 94 L N 0.950 122.098 121.223 -0.126 0.000 2.590 94 L HA 0.162 4.498 4.340 -0.007 0.000 0.227 94 L C 0.844 177.667 176.870 -0.078 0.000 1.099 94 L CA -0.095 54.654 54.840 -0.150 0.000 0.872 94 L CB 0.271 42.120 42.059 -0.349 0.000 1.088 94 L HN -0.006 nan 8.230 nan 0.000 0.479 95 V N 0.326 120.204 119.914 -0.061 0.000 2.655 95 V HA 0.191 4.307 4.120 -0.007 0.000 0.300 95 V C 0.035 176.132 176.094 0.004 0.000 1.044 95 V CA -0.156 62.125 62.300 -0.032 0.000 1.095 95 V CB 0.976 32.770 31.823 -0.047 0.000 0.952 95 V HN 0.428 nan 8.190 nan 0.000 0.485 96 Q N 5.349 125.163 119.800 0.024 0.000 2.932 96 Q HA 0.428 4.763 4.340 -0.007 0.000 0.248 96 Q C -1.060 174.993 176.000 0.088 0.000 0.982 96 Q CA -0.288 55.546 55.803 0.051 0.000 0.730 96 Q CB 0.932 29.688 28.738 0.029 0.000 1.249 96 Q HN 0.894 nan 8.270 nan 0.000 0.476 97 F N 2.046 121.991 119.950 -0.009 0.000 2.427 97 F HA 0.422 4.945 4.527 -0.007 0.000 0.352 97 F C -0.273 175.574 175.800 0.078 0.000 1.100 97 F CA 0.280 58.304 58.000 0.040 0.000 1.191 97 F CB 0.609 39.620 39.000 0.019 0.000 1.128 97 F HN 0.274 nan 8.300 nan 0.000 0.533 98 Q N 6.257 125.793 119.800 -0.441 0.000 2.315 98 Q HA 0.252 4.588 4.340 -0.007 0.000 0.273 98 Q C 0.552 176.212 176.000 -0.566 0.000 1.053 98 Q CA -0.881 54.747 55.803 -0.293 0.000 0.817 98 Q CB 2.502 31.188 28.738 -0.088 0.000 1.326 98 Q HN 0.791 nan 8.270 nan 0.000 0.423 99 R N 1.314 121.648 120.500 -0.277 0.000 2.096 99 R HA -0.105 4.230 4.340 -0.007 0.000 0.235 99 R C -0.899 175.404 176.300 0.005 0.000 1.127 99 R CA 1.405 57.454 56.100 -0.086 0.000 0.968 99 R CB -0.734 29.660 30.300 0.157 0.000 0.861 99 R HN 0.449 nan 8.270 nan 0.000 0.440 100 P HA -0.151 nan 4.420 nan 0.000 0.217 100 P C 0.773 178.084 177.300 0.018 0.000 1.148 100 P CA 1.689 64.798 63.100 0.015 0.000 0.828 100 P CB -0.027 31.681 31.700 0.014 0.000 0.783 101 A N -1.150 121.676 122.820 0.010 0.000 1.935 101 A HA -0.100 4.216 4.320 -0.007 0.000 0.214 101 A C 2.240 179.897 177.584 0.121 0.000 1.178 101 A CA 0.584 52.674 52.037 0.088 0.000 0.640 101 A CB -1.802 17.265 19.000 0.113 0.000 0.825 101 A HN 0.265 nan 8.150 nan 0.000 0.447 102 W N 1.385 122.567 121.300 -0.195 0.000 2.335 102 W HA -0.210 4.446 4.660 -0.007 0.000 0.311 102 W C 0.949 177.375 176.519 -0.156 0.000 1.213 102 W CA 1.952 59.053 57.345 -0.406 0.000 1.274 102 W CB -0.205 29.082 29.460 -0.288 0.000 1.148 102 W HN 0.376 nan 8.180 nan 0.000 0.498 103 D N 0.092 120.398 120.400 -0.156 0.000 2.117 103 D HA -0.137 4.498 4.640 -0.007 0.000 0.197 103 D C 2.344 178.524 176.300 -0.200 0.000 0.987 103 D CA 2.072 55.938 54.000 -0.224 0.000 0.829 103 D CB -1.067 39.700 40.800 -0.055 0.000 0.961 103 D HN 0.324 nan 8.370 nan 0.000 0.460 104 G N -0.405 108.347 108.800 -0.081 0.000 2.422 104 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.218 104 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.218 104 G C 1.579 176.472 174.900 -0.011 0.000 1.140 104 G CA 0.453 45.535 45.100 -0.030 0.000 0.775 104 G HN 0.263 nan 8.290 nan 0.000 0.545 105 Y N 1.242 121.459 120.300 -0.139 0.000 2.128 105 Y HA -0.087 4.459 4.550 -0.007 0.000 0.284 105 Y C 2.553 178.305 175.900 -0.247 0.000 1.154 105 Y CA 1.474 59.518 58.100 -0.094 0.000 1.149 105 Y CB -0.284 38.020 38.460 -0.260 0.000 0.976 105 Y HN 0.117 nan 8.280 nan 0.000 0.505 106 L N -0.353 120.587 121.223 -0.472 0.000 2.056 106 L HA -0.203 4.132 4.340 -0.007 0.000 0.207 106 L C 2.735 179.411 176.870 -0.325 0.000 1.078 106 L CA 1.579 56.126 54.840 -0.488 0.000 0.749 106 L CB -0.608 41.113 42.059 -0.564 0.000 0.901 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 R N -0.013 120.329 120.500 -0.263 0.000 2.080 107 R HA -0.199 4.137 4.340 -0.007 0.000 0.236 107 R C 2.357 178.520 176.300 -0.229 0.000 1.137 107 R CA 2.030 58.010 56.100 -0.200 0.000 0.943 107 R CB -0.431 29.779 30.300 -0.149 0.000 0.846 107 R HN 0.240 nan 8.270 nan 0.000 0.431 108 V N 1.393 121.125 119.914 -0.303 0.000 2.515 108 V HA -0.180 3.935 4.120 -0.007 0.000 0.250 108 V C 1.700 177.558 176.094 -0.394 0.000 1.058 108 V CA 1.800 63.844 62.300 -0.426 0.000 1.064 108 V CB -0.473 30.904 31.823 -0.744 0.000 0.675 108 V HN 0.426 nan 8.190 nan 0.000 0.461 109 N N 0.579 119.067 118.700 -0.353 0.000 2.084 109 N HA -0.155 4.580 4.740 -0.007 0.000 0.190 109 N C 1.920 177.424 175.510 -0.010 0.000 1.030 109 N CA 1.771 54.738 53.050 -0.138 0.000 0.849 109 N CB -0.261 38.124 38.487 -0.170 0.000 1.012 109 N HN 0.595 nan 8.380 nan 0.000 0.423 110 A N 1.827 124.577 122.820 -0.117 0.000 1.902 110 A HA -0.082 4.234 4.320 -0.007 0.000 0.217 110 A C 2.391 179.915 177.584 -0.101 0.000 1.181 110 A CA 0.799 52.767 52.037 -0.115 0.000 0.623 110 A CB -0.726 18.192 19.000 -0.137 0.000 0.818 110 A HN 0.204 nan 8.150 nan 0.000 0.443 111 L N -1.124 120.022 121.223 -0.127 0.000 1.970 111 L HA -0.217 4.118 4.340 -0.007 0.000 0.212 111 L C 2.540 179.342 176.870 -0.114 0.000 1.071 111 L CA 1.479 56.239 54.840 -0.133 0.000 0.751 111 L CB -0.525 41.427 42.059 -0.178 0.000 0.889 111 L HN 0.331 nan 8.230 nan 0.000 0.432 112 L N -0.137 121.024 121.223 -0.103 0.000 2.081 112 L HA -0.216 4.120 4.340 -0.007 0.000 0.212 112 L C 2.747 179.773 176.870 0.260 0.000 1.080 112 L CA 2.072 56.906 54.840 -0.010 0.000 0.754 112 L CB -1.250 40.808 42.059 -0.002 0.000 0.893 112 L HN 0.237 nan 8.230 nan 0.000 0.433 113 A N -0.975 122.020 122.820 0.291 0.000 1.933 113 A HA -0.213 4.102 4.320 -0.007 0.000 0.218 113 A C 2.019 179.549 177.584 -0.091 0.000 1.175 113 A CA 1.836 53.878 52.037 0.008 0.000 0.628 113 A CB -0.590 18.252 19.000 -0.264 0.000 0.814 113 A HN 0.402 nan 8.150 nan 0.000 0.444 114 D N -0.210 120.143 120.400 -0.078 0.000 2.117 114 D HA -0.100 4.536 4.640 -0.007 0.000 0.197 114 D C 1.942 178.196 176.300 -0.077 0.000 0.987 114 D CA 1.401 55.347 54.000 -0.089 0.000 0.829 114 D CB -0.202 40.548 40.800 -0.083 0.000 0.961 114 D HN 0.518 nan 8.370 nan 0.000 0.460 115 K N 0.040 120.404 120.400 -0.060 0.000 2.155 115 K HA 0.057 4.373 4.320 -0.007 0.000 0.203 115 K C 2.175 178.721 176.600 -0.090 0.000 1.052 115 K CA 0.199 56.474 56.287 -0.020 0.000 0.948 115 K CB 0.106 32.617 32.500 0.017 0.000 0.728 115 K HN 0.100 nan 8.250 nan 0.000 0.448 116 L N 1.288 122.338 121.223 -0.289 0.000 2.072 116 L HA -0.127 4.209 4.340 -0.007 0.000 0.205 116 L C 2.242 178.954 176.870 -0.263 0.000 1.079 116 L CA 0.778 55.280 54.840 -0.562 0.000 0.752 116 L CB -0.217 41.479 42.059 -0.605 0.000 0.906 116 L HN 0.297 nan 8.230 nan 0.000 0.436 117 L N 0.474 121.587 121.223 -0.183 0.000 2.011 117 L HA -0.272 4.064 4.340 -0.007 0.000 0.225 117 L C -0.281 176.533 176.870 -0.095 0.000 1.084 117 L CA 2.331 57.091 54.840 -0.134 0.000 0.791 117 L CB -1.634 40.353 42.059 -0.121 0.000 0.898 117 L HN 0.233 nan 8.230 nan 0.000 0.440 118 P HA -0.148 nan 4.420 nan 0.000 0.218 118 P C 1.636 178.918 177.300 -0.029 0.000 1.148 118 P CA 1.263 64.339 63.100 -0.040 0.000 0.822 118 P CB 0.043 31.731 31.700 -0.021 0.000 0.784 119 L N -1.969 119.228 121.223 -0.043 0.000 2.599 119 L HA 0.069 4.405 4.340 -0.007 0.000 0.230 119 L C 0.983 177.839 176.870 -0.023 0.000 1.141 119 L CA -0.051 54.778 54.840 -0.018 0.000 0.877 119 L CB -0.285 41.763 42.059 -0.018 0.000 1.009 119 L HN -0.004 nan 8.230 nan 0.000 0.447 120 L N 0.011 121.209 121.223 -0.041 0.000 2.357 120 L HA 0.307 4.643 4.340 -0.007 0.000 0.273 120 L C -0.220 176.642 176.870 -0.013 0.000 1.080 120 L CA -0.151 54.671 54.840 -0.030 0.000 0.803 120 L CB 1.518 43.547 42.059 -0.051 0.000 1.174 120 L HN 0.149 nan 8.230 nan 0.000 0.443 121 Q N 0.675 120.474 119.800 -0.001 0.000 2.387 121 Q HA 0.163 4.499 4.340 -0.007 0.000 0.273 121 Q C -0.098 175.902 176.000 0.001 0.000 1.089 121 Q CA -0.855 54.949 55.803 0.002 0.000 0.824 121 Q CB 2.431 31.175 28.738 0.010 0.000 1.367 121 Q HN 0.487 nan 8.270 nan 0.000 0.443 122 D N 0.889 121.288 120.400 -0.002 0.000 2.116 122 D HA -0.192 4.444 4.640 -0.007 0.000 0.193 122 D C 0.787 177.089 176.300 0.002 0.000 0.998 122 D CA 1.741 55.739 54.000 -0.003 0.000 0.836 122 D CB 0.192 40.990 40.800 -0.004 0.000 0.951 122 D HN 0.571 nan 8.370 nan 0.000 0.449 123 D N 0.199 120.602 120.400 0.006 0.000 2.339 123 D HA -0.037 4.599 4.640 -0.007 0.000 0.217 123 D C -0.500 175.809 176.300 0.014 0.000 1.050 123 D CA -0.230 53.775 54.000 0.008 0.000 0.856 123 D CB 0.121 40.924 40.800 0.006 0.000 0.922 123 D HN -0.081 nan 8.370 nan 0.000 0.518 124 D N 0.184 120.596 120.400 0.020 0.000 2.601 124 D HA -0.053 4.583 4.640 -0.007 0.000 0.229 124 D C 0.035 176.359 176.300 0.041 0.000 1.140 124 D CA 0.568 54.588 54.000 0.034 0.000 0.862 124 D CB 0.507 41.331 40.800 0.041 0.000 1.192 124 D HN 0.105 nan 8.370 nan 0.000 0.480 125 I N 2.289 122.891 120.570 0.053 0.000 2.412 125 I HA 0.339 4.505 4.170 -0.007 0.000 0.296 125 I C 0.084 176.278 176.117 0.128 0.000 0.987 125 I CA -0.398 60.943 61.300 0.068 0.000 1.180 125 I CB 1.369 39.390 38.000 0.035 0.000 1.340 125 I HN 0.188 nan 8.210 nan 0.000 0.455 126 I N 5.047 125.723 120.570 0.177 0.000 2.509 126 I HA 0.342 4.507 4.170 -0.007 0.000 0.293 126 I C -1.473 174.891 176.117 0.412 0.000 1.020 126 I CA -0.441 61.022 61.300 0.272 0.000 1.088 126 I CB 1.810 39.958 38.000 0.246 0.000 1.267 126 I HN 0.497 nan 8.210 nan 0.000 0.430 127 W N 8.236 129.661 121.300 0.209 0.000 2.587 127 W HA 0.570 5.226 4.660 -0.007 0.000 0.324 127 W C -1.809 174.800 176.519 0.151 0.000 1.008 127 W CA -1.067 56.367 57.345 0.148 0.000 1.265 127 W CB 1.100 30.585 29.460 0.042 0.000 1.328 127 W HN 0.101 nan 8.180 nan 0.000 0.432 128 I N 6.230 127.069 120.570 0.449 0.000 2.377 128 I HA 0.251 4.417 4.170 -0.007 0.000 0.293 128 I C 0.136 176.260 176.117 0.012 0.000 0.987 128 I CA -0.894 60.636 61.300 0.383 0.000 1.185 128 I CB 1.251 39.718 38.000 0.777 0.000 1.341 128 I HN 0.324 nan 8.210 nan 0.000 0.455 129 H N 4.634 123.784 119.070 0.133 0.000 2.504 129 H HA 0.360 4.912 4.556 -0.007 0.000 0.322 129 H C -0.550 174.908 175.328 0.217 0.000 1.055 129 H CA -0.270 55.822 56.048 0.073 0.000 1.231 129 H CB 1.689 31.475 29.762 0.039 0.000 1.417 129 H HN 0.585 nan 8.280 nan 0.000 0.472 130 D N 0.616 121.128 120.400 0.187 0.000 10.753 130 D HA -0.236 4.399 4.640 -0.007 0.000 0.356 130 D C 0.777 177.441 176.300 0.607 0.000 3.118 130 D CA 0.688 54.933 54.000 0.409 0.000 2.600 130 D CB -0.369 40.686 40.800 0.425 0.000 1.206 130 D HN 0.687 nan 8.370 nan 0.000 0.947 131 Y N 0.045 120.628 120.300 0.472 0.000 2.483 131 Y HA -0.006 4.540 4.550 -0.007 0.000 0.291 131 Y C 1.953 178.068 175.900 0.357 0.000 1.143 131 Y CA 1.930 60.241 58.100 0.351 0.000 1.289 131 Y CB -0.828 37.636 38.460 0.005 0.000 0.983 131 Y HN 0.473 nan 8.280 nan 0.000 0.556 132 H N 0.403 119.470 119.070 -0.005 0.000 2.545 132 H HA 0.123 4.675 4.556 -0.007 0.000 0.282 132 H C 0.704 176.284 175.328 0.420 0.000 1.020 132 H CA 1.355 57.561 56.048 0.263 0.000 1.243 132 H CB -0.168 29.644 29.762 0.084 0.000 1.377 132 H HN 0.427 nan 8.280 nan 0.000 0.581 133 L N 0.315 121.856 121.223 0.530 0.000 3.202 133 L HA 0.178 4.514 4.340 -0.007 0.000 0.278 133 L C 0.818 177.950 176.870 0.436 0.000 1.268 133 L CA -0.058 55.040 54.840 0.430 0.000 1.034 133 L CB 0.388 42.668 42.059 0.369 0.000 1.407 133 L HN 0.190 nan 8.230 nan 0.000 0.581 134 L N 0.769 122.246 121.223 0.423 0.000 2.051 134 L HA -0.175 4.160 4.340 -0.007 0.000 0.214 134 L C -0.488 176.562 176.870 0.301 0.000 1.076 134 L CA 1.601 56.595 54.840 0.257 0.000 0.758 134 L CB -1.478 40.869 42.059 0.480 0.000 0.890 134 L HN 0.344 nan 8.230 nan 0.000 0.433 135 P HA -0.072 nan 4.420 nan 0.000 0.249 135 P C 1.262 178.660 177.300 0.164 0.000 1.229 135 P CA 0.440 63.655 63.100 0.193 0.000 0.788 135 P CB -0.001 31.742 31.700 0.073 0.000 1.072 136 F N 1.766 121.753 119.950 0.062 0.000 2.186 136 F HA -0.074 4.449 4.527 -0.007 0.000 0.299 136 F C 2.215 177.954 175.800 -0.102 0.000 1.090 136 F CA 1.326 59.346 58.000 0.033 0.000 1.307 136 F CB -0.752 38.364 39.000 0.194 0.000 1.019 136 F HN -0.067 nan 8.300 nan 0.000 0.489 137 A N -1.176 121.426 122.820 -0.363 0.000 2.014 137 A HA -0.208 4.108 4.320 -0.007 0.000 0.218 137 A C 2.314 179.675 177.584 -0.373 0.000 1.163 137 A CA 1.521 53.186 52.037 -0.620 0.000 0.652 137 A CB -1.296 16.881 19.000 -1.371 0.000 0.808 137 A HN 0.646 nan 8.150 nan 0.000 0.449 138 H N -0.305 118.569 119.070 -0.327 0.000 2.357 138 H HA -0.083 4.468 4.556 -0.007 0.000 0.301 138 H C 1.562 176.761 175.328 -0.215 0.000 1.082 138 H CA 1.557 57.479 56.048 -0.210 0.000 1.342 138 H CB 0.121 29.808 29.762 -0.126 0.000 1.389 138 H HN 0.421 nan 8.280 nan 0.000 0.511 139 E N 0.827 120.825 120.200 -0.337 0.000 2.150 139 E HA -0.104 4.242 4.350 -0.007 0.000 0.193 139 E C 2.650 178.993 176.600 -0.428 0.000 0.985 139 E CA 0.330 56.492 56.400 -0.395 0.000 0.814 139 E CB -0.044 29.480 29.700 -0.292 0.000 0.752 139 E HN 0.542 nan 8.360 nan 0.000 0.466 140 L N 0.664 121.595 121.223 -0.487 0.000 2.056 140 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 140 L C 2.472 179.169 176.870 -0.288 0.000 1.078 140 L CA 0.850 55.441 54.840 -0.415 0.000 0.749 140 L CB -0.294 41.502 42.059 -0.439 0.000 0.901 140 L HN -0.012 nan 8.230 nan 0.000 0.433 141 R N 0.546 120.882 120.500 -0.273 0.000 2.105 141 R HA -0.165 4.171 4.340 -0.007 0.000 0.239 141 R C 2.066 178.237 176.300 -0.215 0.000 1.135 141 R CA 1.152 57.131 56.100 -0.202 0.000 0.967 141 R CB -0.629 29.579 30.300 -0.154 0.000 0.861 141 R HN 0.302 nan 8.270 nan 0.000 0.442 142 K N 0.260 120.476 120.400 -0.308 0.000 2.362 142 K HA -0.035 4.280 4.320 -0.007 0.000 0.200 142 K C 1.473 177.956 176.600 -0.194 0.000 1.046 142 K CA 0.856 56.979 56.287 -0.273 0.000 0.952 142 K CB 0.107 32.390 32.500 -0.361 0.000 0.753 142 K HN -0.009 nan 8.250 nan 0.000 0.466 143 R N -1.411 118.974 120.500 -0.192 0.000 2.432 143 R HA 0.136 4.472 4.340 -0.007 0.000 0.260 143 R C 0.569 176.796 176.300 -0.122 0.000 0.935 143 R CA 0.482 56.490 56.100 -0.153 0.000 1.080 143 R CB 1.120 31.316 30.300 -0.173 0.000 1.155 143 R HN 0.272 nan 8.270 nan 0.000 0.531 144 G N 0.739 109.469 108.800 -0.116 0.000 2.176 144 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.253 144 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.253 144 G C 0.116 174.968 174.900 -0.080 0.000 0.979 144 G CA 0.223 45.271 45.100 -0.086 0.000 0.641 144 G HN 0.311 nan 8.290 nan 0.000 0.530 145 V N -0.324 119.529 119.914 -0.102 0.000 2.455 145 V HA 0.651 4.767 4.120 -0.007 0.000 0.273 145 V C 0.826 176.882 176.094 -0.063 0.000 1.045 145 V CA 0.071 62.322 62.300 -0.082 0.000 0.976 145 V CB 1.224 32.986 31.823 -0.102 0.000 0.993 145 V HN 0.148 nan 8.190 nan 0.000 0.475 146 N N 4.375 123.052 118.700 -0.038 0.000 2.236 146 N HA 0.132 4.868 4.740 -0.007 0.000 0.196 146 N C 0.398 175.907 175.510 -0.002 0.000 1.114 146 N CA 0.084 53.123 53.050 -0.018 0.000 0.859 146 N CB -0.144 38.335 38.487 -0.013 0.000 0.982 146 N HN 0.757 nan 8.380 nan 0.000 0.493 147 N N 1.378 120.077 118.700 -0.002 0.000 2.344 147 N HA 0.016 4.752 4.740 -0.007 0.000 0.236 147 N C 0.075 175.607 175.510 0.037 0.000 1.279 147 N CA 0.236 53.297 53.050 0.017 0.000 0.882 147 N CB 0.808 39.310 38.487 0.024 0.000 1.110 147 N HN -0.026 nan 8.380 nan 0.000 0.436 148 R N 1.352 121.877 120.500 0.042 0.000 2.458 148 R HA 0.219 4.555 4.340 -0.007 0.000 0.303 148 R C -0.273 176.089 176.300 0.103 0.000 1.013 148 R CA 0.485 56.619 56.100 0.056 0.000 1.026 148 R CB -0.053 30.261 30.300 0.022 0.000 0.948 148 R HN 0.428 nan 8.270 nan 0.000 0.417 149 I N 1.438 122.103 120.570 0.157 0.000 2.498 149 I HA 0.431 4.597 4.170 -0.007 0.000 0.290 149 I C 0.475 176.824 176.117 0.387 0.000 1.032 149 I CA -0.828 60.640 61.300 0.280 0.000 1.073 149 I CB 2.355 40.519 38.000 0.274 0.000 1.251 149 I HN 0.629 nan 8.210 nan 0.000 0.426 150 G N 4.261 113.317 108.800 0.427 0.000 2.473 150 G HA2 0.715 4.670 3.960 -0.007 0.000 0.321 150 G HA3 0.715 4.670 3.960 -0.007 0.000 0.321 150 G C -1.883 173.335 174.900 0.530 0.000 1.200 150 G CA -0.406 44.955 45.100 0.435 0.000 0.963 150 G HN 0.377 nan 8.290 nan 0.000 0.483 151 F N 0.787 120.785 119.950 0.080 0.000 2.540 151 F HA 0.753 5.276 4.527 -0.007 0.000 0.317 151 F C -1.607 174.168 175.800 -0.040 0.000 1.104 151 F CA -1.993 55.846 58.000 -0.267 0.000 0.913 151 F CB 2.112 40.414 39.000 -1.164 0.000 1.170 151 F HN 0.363 nan 8.300 nan 0.000 0.450 152 F N 7.324 126.712 119.950 -0.937 0.000 2.467 152 F HA 0.528 5.050 4.527 -0.007 0.000 0.336 152 F C -1.640 173.535 175.800 -1.041 0.000 1.123 152 F CA -0.854 56.662 58.000 -0.806 0.000 0.964 152 F CB 1.155 39.851 39.000 -0.506 0.000 1.136 152 F HN 0.407 nan 8.300 nan 0.000 0.447 153 L N 7.151 127.547 121.223 -1.378 0.000 2.264 153 L HA 0.271 4.607 4.340 -0.007 0.000 0.289 153 L C 0.548 177.055 176.870 -0.605 0.000 1.044 153 L CA -0.265 54.181 54.840 -0.657 0.000 0.807 153 L CB 0.909 42.841 42.059 -0.211 0.000 1.192 153 L HN 0.819 nan 8.230 nan 0.000 0.425 154 H N 5.341 124.429 119.070 0.029 0.000 2.525 154 H HA 0.082 4.634 4.556 -0.007 0.000 0.275 154 H C 0.558 176.027 175.328 0.234 0.000 0.984 154 H CA 0.542 56.744 56.048 0.256 0.000 1.264 154 H CB 0.800 30.800 29.762 0.397 0.000 1.432 154 H HN 0.591 nan 8.280 nan 0.000 0.549 155 I N -0.935 119.825 120.570 0.318 0.000 3.062 155 I HA 0.454 4.620 4.170 -0.007 0.000 0.316 155 I C -2.624 173.555 176.117 0.104 0.000 1.041 155 I CA -2.706 58.673 61.300 0.132 0.000 1.069 155 I CB 0.985 38.962 38.000 -0.039 0.000 1.300 155 I HN -0.309 nan 8.210 nan 0.000 0.518 156 P HA 0.129 nan 4.420 nan 0.000 0.269 156 P C -1.324 176.037 177.300 0.100 0.000 1.215 156 P CA 0.225 63.351 63.100 0.044 0.000 0.780 156 P CB 0.241 31.913 31.700 -0.046 0.000 0.898 157 F N 3.636 123.592 119.950 0.010 0.000 2.411 157 F HA 0.423 4.945 4.527 -0.007 0.000 0.352 157 F C -2.080 173.566 175.800 -0.256 0.000 1.123 157 F CA -2.483 55.394 58.000 -0.204 0.000 1.044 157 F CB 1.329 40.322 39.000 -0.012 0.000 1.135 157 F HN 0.202 nan 8.300 nan 0.000 0.461 158 P HA 0.150 nan 4.420 nan 0.000 0.277 158 P C -0.705 176.509 177.300 -0.144 0.000 1.240 158 P CA -0.319 62.500 63.100 -0.468 0.000 0.798 158 P CB 0.901 32.111 31.700 -0.817 0.000 0.979 159 T N 0.165 114.703 114.554 -0.027 0.000 2.855 159 T HA 0.070 4.415 4.350 -0.007 0.000 0.314 159 T C -1.685 173.005 174.700 -0.016 0.000 1.077 159 T CA -1.016 61.100 62.100 0.026 0.000 1.095 159 T CB -0.863 68.055 68.868 0.083 0.000 0.987 159 T HN 0.251 nan 8.240 nan 0.000 0.546 160 P HA -0.152 nan 4.420 nan 0.000 0.216 160 P C 1.641 178.910 177.300 -0.051 0.000 1.154 160 P CA 1.032 64.136 63.100 0.008 0.000 0.865 160 P CB 0.032 31.721 31.700 -0.019 0.000 0.789 161 E N -1.285 118.881 120.200 -0.056 0.000 2.267 161 E HA -0.142 4.204 4.350 -0.007 0.000 0.197 161 E C 1.807 178.339 176.600 -0.113 0.000 0.998 161 E CA 1.019 57.372 56.400 -0.078 0.000 0.830 161 E CB -0.436 29.237 29.700 -0.046 0.000 0.751 161 E HN 0.327 nan 8.360 nan 0.000 0.491 162 I N -0.787 119.698 120.570 -0.142 0.000 2.685 162 I HA -0.101 4.065 4.170 -0.007 0.000 0.251 162 I C 1.997 177.995 176.117 -0.197 0.000 1.102 162 I CA 0.267 61.437 61.300 -0.217 0.000 1.442 162 I CB -0.429 37.321 38.000 -0.417 0.000 1.194 162 I HN -0.049 nan 8.210 nan 0.000 0.448 163 F N 2.084 121.846 119.950 -0.313 0.000 2.126 163 F HA -0.266 4.256 4.527 -0.007 0.000 0.299 163 F C 2.168 177.830 175.800 -0.229 0.000 1.096 163 F CA 1.695 59.539 58.000 -0.259 0.000 1.255 163 F CB -0.331 38.544 39.000 -0.209 0.000 0.997 163 F HN 0.116 nan 8.300 nan 0.000 0.479 164 N N 0.528 119.066 118.700 -0.270 0.000 2.459 164 N HA -0.057 4.678 4.740 -0.007 0.000 0.181 164 N C 1.888 177.062 175.510 -0.561 0.000 1.046 164 N CA 0.975 53.596 53.050 -0.714 0.000 0.904 164 N CB -0.636 37.458 38.487 -0.654 0.000 0.964 164 N HN 0.397 nan 8.380 nan 0.000 0.444 165 A N 0.416 123.024 122.820 -0.353 0.000 2.019 165 A HA -0.059 4.257 4.320 -0.007 0.000 0.219 165 A C 0.612 178.021 177.584 -0.292 0.000 1.164 165 A CA 0.464 52.336 52.037 -0.274 0.000 0.644 165 A CB -0.365 18.508 19.000 -0.211 0.000 0.805 165 A HN 0.117 nan 8.150 nan 0.000 0.449 166 L N 0.335 121.348 121.223 -0.349 0.000 2.534 166 L HA 0.139 4.474 4.340 -0.007 0.000 0.271 166 L C -1.396 175.278 176.870 -0.327 0.000 1.178 166 L CA -1.374 53.260 54.840 -0.343 0.000 0.907 166 L CB 0.294 42.117 42.059 -0.393 0.000 1.164 166 L HN 0.055 nan 8.230 nan 0.000 0.482 167 P HA -0.136 nan 4.420 nan 0.000 0.220 167 P C 1.086 178.116 177.300 -0.451 0.000 1.144 167 P CA 1.136 63.882 63.100 -0.590 0.000 0.800 167 P CB 0.309 31.270 31.700 -1.232 0.000 0.772 168 T N -2.408 111.860 114.554 -0.476 0.000 3.182 168 T HA 0.097 4.443 4.350 -0.007 0.000 0.277 168 T C 1.185 175.684 174.700 -0.336 0.000 1.013 168 T CA -0.621 61.144 62.100 -0.559 0.000 0.900 168 T CB -0.763 67.351 68.868 -1.258 0.000 1.098 168 T HN 0.072 nan 8.240 nan 0.000 0.543 169 Y N 1.578 121.693 120.300 -0.310 0.000 2.193 169 Y HA -0.200 4.346 4.550 -0.007 0.000 0.285 169 Y C 1.868 177.856 175.900 0.147 0.000 1.166 169 Y CA 2.024 59.983 58.100 -0.235 0.000 1.181 169 Y CB -0.483 37.723 38.460 -0.423 0.000 0.976 169 Y HN 0.308 nan 8.280 nan 0.000 0.520 170 D N -0.656 119.173 120.400 -0.951 0.000 2.149 170 D HA -0.127 4.508 4.640 -0.007 0.000 0.201 170 D C 1.694 177.880 176.300 -0.190 0.000 0.972 170 D CA 1.613 55.210 54.000 -0.672 0.000 0.835 170 D CB -0.952 39.384 40.800 -0.772 0.000 0.966 170 D HN 0.462 nan 8.370 nan 0.000 0.476 171 T N 1.219 115.689 114.554 -0.140 0.000 2.674 171 T HA -0.078 4.268 4.350 -0.007 0.000 0.265 171 T C 1.858 176.651 174.700 0.154 0.000 1.039 171 T CA 0.502 62.604 62.100 0.005 0.000 1.150 171 T CB -0.262 68.690 68.868 0.139 0.000 0.864 171 T HN 0.009 nan 8.240 nan 0.000 0.427 172 L N 0.684 122.086 121.223 0.299 0.000 2.089 172 L HA -0.070 4.266 4.340 -0.007 0.000 0.213 172 L C 2.208 179.374 176.870 0.493 0.000 1.079 172 L CA 1.414 56.551 54.840 0.496 0.000 0.758 172 L CB -1.300 41.144 42.059 0.642 0.000 0.891 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 L N -0.844 120.655 121.223 0.461 0.000 2.044 173 L HA -0.125 4.211 4.340 -0.007 0.000 0.205 173 L C 2.488 179.569 176.870 0.351 0.000 1.075 173 L CA 1.347 56.468 54.840 0.469 0.000 0.747 173 L CB -0.815 41.531 42.059 0.478 0.000 0.903 173 L HN 0.328 nan 8.230 nan 0.000 0.435 174 E N -0.931 119.330 120.200 0.103 0.000 2.085 174 E HA -0.276 4.070 4.350 -0.007 0.000 0.194 174 E C 2.107 178.659 176.600 -0.080 0.000 0.994 174 E CA 1.386 57.645 56.400 -0.235 0.000 0.801 174 E CB -0.157 29.201 29.700 -0.571 0.000 0.743 174 E HN 0.584 nan 8.360 nan 0.000 0.453 175 Q N 0.324 120.102 119.800 -0.037 0.000 2.119 175 Q HA -0.097 4.238 4.340 -0.007 0.000 0.201 175 Q C 2.320 178.377 176.000 0.096 0.000 0.972 175 Q CA 0.833 56.622 55.803 -0.024 0.000 0.847 175 Q CB -0.057 28.705 28.738 0.040 0.000 0.903 175 Q HN 0.300 nan 8.270 nan 0.000 0.433 176 L N -0.269 121.079 121.223 0.209 0.000 2.201 176 L HA -0.170 4.166 4.340 -0.007 0.000 0.212 176 L C 1.981 178.951 176.870 0.168 0.000 1.105 176 L CA 0.447 55.435 54.840 0.247 0.000 0.775 176 L CB -0.118 42.098 42.059 0.263 0.000 0.913 176 L HN 0.332 nan 8.230 nan 0.000 0.440 177 C N -0.379 118.980 119.300 0.098 0.000 2.539 177 C HA -0.042 4.414 4.460 -0.007 0.000 0.271 177 C C 1.949 176.989 174.990 0.083 0.000 1.412 177 C CA -0.031 58.954 59.018 -0.055 0.000 1.729 177 C CB -1.048 26.750 27.740 0.097 0.000 1.739 177 C HN 0.467 nan 8.230 nan 0.000 0.570 178 D N -0.644 119.793 120.400 0.062 0.000 2.333 178 D HA 0.042 4.678 4.640 -0.007 0.000 0.208 178 D C 0.405 176.691 176.300 -0.023 0.000 0.984 178 D CA 0.435 54.446 54.000 0.017 0.000 0.873 178 D CB -0.008 40.773 40.800 -0.032 0.000 0.935 178 D HN 0.437 nan 8.370 nan 0.000 0.521 179 Y N 1.571 121.924 120.300 0.088 0.000 2.578 179 Y HA -0.035 4.510 4.550 -0.007 0.000 0.339 179 Y C 1.751 177.758 175.900 0.178 0.000 1.231 179 Y CA 0.212 58.391 58.100 0.130 0.000 1.461 179 Y CB 0.626 39.169 38.460 0.139 0.000 1.323 179 Y HN -0.160 nan 8.280 nan 0.000 0.590 180 D N 0.919 121.524 120.400 0.343 0.000 2.249 180 D HA 0.016 4.651 4.640 -0.007 0.000 0.205 180 D C -0.328 176.142 176.300 0.283 0.000 0.962 180 D CA 0.989 55.152 54.000 0.272 0.000 0.860 180 D CB 0.402 41.300 40.800 0.164 0.000 0.955 180 D HN 0.225 nan 8.370 nan 0.000 0.505 181 L N 0.927 122.312 121.223 0.269 0.000 2.464 181 L HA 0.331 4.666 4.340 -0.007 0.000 0.266 181 L C -2.003 174.998 176.870 0.218 0.000 0.965 181 L CA -0.569 54.383 54.840 0.187 0.000 0.833 181 L CB 2.160 44.172 42.059 -0.078 0.000 1.296 181 L HN -0.305 nan 8.230 nan 0.000 0.405 182 L N 4.672 126.039 121.223 0.240 0.000 2.343 182 L HA 0.713 5.049 4.340 -0.007 0.000 0.278 182 L C 0.349 177.269 176.870 0.083 0.000 0.996 182 L CA -0.285 54.598 54.840 0.071 0.000 0.831 182 L CB 1.133 43.160 42.059 -0.053 0.000 1.232 182 L HN 0.814 nan 8.230 nan 0.000 0.413 183 G N 2.701 111.511 108.800 0.018 0.000 2.388 183 G HA2 0.696 4.652 3.960 -0.007 0.000 0.330 183 G HA3 0.696 4.652 3.960 -0.007 0.000 0.330 183 G C -1.227 173.444 174.900 -0.381 0.000 1.142 183 G CA -0.161 45.150 45.100 0.352 0.000 0.908 183 G HN 0.297 nan 8.290 nan 0.000 0.473 184 F N -0.717 119.361 119.950 0.214 0.000 2.620 184 F HA 0.393 4.916 4.527 -0.007 0.000 0.320 184 F C 1.239 177.160 175.800 0.202 0.000 1.069 184 F CA -0.811 57.157 58.000 -0.054 0.000 0.953 184 F CB 2.642 41.665 39.000 0.038 0.000 1.322 184 F HN 0.427 nan 8.300 nan 0.000 0.479 185 Q N -0.181 119.814 119.800 0.324 0.000 2.245 185 Q HA 0.050 4.385 4.340 -0.007 0.000 0.201 185 Q C 0.315 176.513 176.000 0.329 0.000 0.955 185 Q CA 1.086 57.150 55.803 0.435 0.000 0.870 185 Q CB 0.336 29.283 28.738 0.348 0.000 0.945 185 Q HN 0.741 nan 8.270 nan 0.000 0.461 186 T N -4.174 110.536 114.554 0.260 0.000 2.896 186 T HA 0.291 4.637 4.350 -0.007 0.000 0.297 186 T C 0.497 175.269 174.700 0.119 0.000 1.108 186 T CA -0.761 61.442 62.100 0.172 0.000 1.004 186 T CB 1.630 70.573 68.868 0.126 0.000 1.159 186 T HN -0.099 nan 8.240 nan 0.000 0.499 187 E N 1.262 121.507 120.200 0.075 0.000 2.097 187 E HA -0.173 4.173 4.350 -0.007 0.000 0.196 187 E C 1.613 178.203 176.600 -0.016 0.000 1.000 187 E CA 1.968 58.384 56.400 0.026 0.000 0.804 187 E CB -0.426 29.287 29.700 0.023 0.000 0.740 187 E HN 0.635 nan 8.360 nan 0.000 0.454 188 N N 0.912 119.615 118.700 0.006 0.000 2.223 188 N HA -0.119 4.617 4.740 -0.007 0.000 0.185 188 N C 1.081 176.575 175.510 -0.026 0.000 1.016 188 N CA 1.315 54.362 53.050 -0.004 0.000 0.863 188 N CB -0.267 38.235 38.487 0.024 0.000 0.983 188 N HN 0.308 nan 8.380 nan 0.000 0.429 189 D N 0.316 120.707 120.400 -0.016 0.000 2.117 189 D HA -0.108 4.527 4.640 -0.007 0.000 0.198 189 D C 1.953 177.954 176.300 -0.499 0.000 0.982 189 D CA 0.593 54.561 54.000 -0.053 0.000 0.828 189 D CB -0.054 40.840 40.800 0.156 0.000 0.967 189 D HN 0.276 nan 8.370 nan 0.000 0.464 190 R N 0.239 120.379 120.500 -0.601 0.000 2.073 190 R HA -0.137 4.199 4.340 -0.007 0.000 0.234 190 R C 2.178 178.198 176.300 -0.467 0.000 1.134 190 R CA 0.833 56.410 56.100 -0.871 0.000 0.952 190 R CB -0.199 29.916 30.300 -0.307 0.000 0.850 190 R HN 0.046 nan 8.270 nan 0.000 0.433 191 L N 0.576 121.649 121.223 -0.252 0.000 2.046 191 L HA -0.085 4.251 4.340 -0.007 0.000 0.208 191 L C 2.490 179.249 176.870 -0.185 0.000 1.077 191 L CA 2.018 56.758 54.840 -0.168 0.000 0.747 191 L CB -1.162 40.842 42.059 -0.092 0.000 0.896 191 L HN 0.271 nan 8.230 nan 0.000 0.432 192 A N -0.992 121.734 122.820 -0.157 0.000 1.883 192 A HA -0.296 4.020 4.320 -0.007 0.000 0.217 192 A C 2.297 179.757 177.584 -0.206 0.000 1.186 192 A CA 1.847 53.834 52.037 -0.082 0.000 0.624 192 A CB -1.060 17.985 19.000 0.075 0.000 0.822 192 A HN 0.410 nan 8.150 nan 0.000 0.444 193 F N 0.362 119.906 119.950 -0.678 0.000 2.069 193 F HA -0.191 4.331 4.527 -0.007 0.000 0.298 193 F C 1.792 177.278 175.800 -0.522 0.000 1.113 193 F CA 1.733 59.096 58.000 -1.061 0.000 1.214 193 F CB -0.405 37.812 39.000 -1.304 0.000 0.978 193 F HN 0.140 nan 8.300 nan 0.000 0.474 194 L N 0.738 121.595 121.223 -0.610 0.000 2.083 194 L HA -0.211 4.125 4.340 -0.007 0.000 0.209 194 L C 2.173 178.800 176.870 -0.406 0.000 1.083 194 L CA 1.971 56.481 54.840 -0.551 0.000 0.752 194 L CB -1.609 40.259 42.059 -0.319 0.000 0.899 194 L HN 0.236 nan 8.230 nan 0.000 0.433 195 D N -1.404 118.822 120.400 -0.290 0.000 2.117 195 D HA -0.161 4.475 4.640 -0.007 0.000 0.198 195 D C 2.315 178.512 176.300 -0.172 0.000 0.982 195 D CA 1.114 55.003 54.000 -0.184 0.000 0.828 195 D CB 0.036 40.764 40.800 -0.119 0.000 0.967 195 D HN 0.321 nan 8.370 nan 0.000 0.464 196 C N -0.065 119.110 119.300 -0.208 0.000 2.413 196 C HA -0.101 4.354 4.460 -0.007 0.000 0.277 196 C C 2.709 177.627 174.990 -0.120 0.000 1.228 196 C CA 0.452 59.400 59.018 -0.116 0.000 1.731 196 C CB -1.169 26.478 27.740 -0.155 0.000 2.042 196 C HN 0.402 nan 8.230 nan 0.000 0.468 197 L N 0.741 121.746 121.223 -0.363 0.000 2.083 197 L HA -0.093 4.242 4.340 -0.007 0.000 0.209 197 L C 2.599 179.329 176.870 -0.233 0.000 1.083 197 L CA 1.979 56.622 54.840 -0.327 0.000 0.752 197 L CB -0.770 40.927 42.059 -0.604 0.000 0.899 197 L HN 0.286 nan 8.230 nan 0.000 0.433 198 S N -0.805 114.760 115.700 -0.225 0.000 2.423 198 S HA -0.132 4.334 4.470 -0.007 0.000 0.231 198 S C 1.844 176.387 174.600 -0.095 0.000 1.014 198 S CA 1.018 59.121 58.200 -0.160 0.000 0.965 198 S CB -0.391 62.722 63.200 -0.146 0.000 0.785 198 S HN 0.567 nan 8.310 nan 0.000 0.495 199 N N 0.907 119.575 118.700 -0.053 0.000 2.354 199 N HA 0.066 4.802 4.740 -0.007 0.000 0.179 199 N C 1.593 177.137 175.510 0.056 0.000 1.021 199 N CA 0.523 53.574 53.050 0.002 0.000 0.887 199 N CB -0.099 38.398 38.487 0.015 0.000 0.974 199 N HN 0.392 nan 8.380 nan 0.000 0.437 200 L N -0.768 120.506 121.223 0.085 0.000 2.168 200 L HA 0.067 4.403 4.340 -0.007 0.000 0.203 200 L C 0.515 177.411 176.870 0.042 0.000 1.078 200 L CA 0.891 55.820 54.840 0.149 0.000 0.780 200 L CB 0.325 42.540 42.059 0.260 0.000 0.939 200 L HN 0.006 nan 8.230 nan 0.000 0.451 201 T N -1.429 113.050 114.554 -0.126 0.000 2.853 201 T HA 0.274 4.620 4.350 -0.007 0.000 0.311 201 T C -0.900 173.621 174.700 -0.299 0.000 1.307 201 T CA -0.664 61.264 62.100 -0.287 0.000 1.019 201 T CB 1.778 70.186 68.868 -0.767 0.000 1.264 201 T HN 0.045 nan 8.240 nan 0.000 0.497 202 R N 1.767 122.111 120.500 -0.260 0.000 2.421 202 R HA 0.469 4.805 4.340 -0.007 0.000 0.305 202 R C -0.213 175.950 176.300 -0.228 0.000 1.039 202 R CA -0.012 55.973 56.100 -0.191 0.000 1.003 202 R CB 0.039 30.262 30.300 -0.128 0.000 0.959 202 R HN 0.473 nan 8.270 nan 0.000 0.427 203 V N 1.894 121.708 119.914 -0.166 0.000 2.680 203 V HA 0.622 4.738 4.120 -0.007 0.000 0.309 203 V C -0.688 175.368 176.094 -0.064 0.000 1.052 203 V CA -0.459 61.771 62.300 -0.116 0.000 0.908 203 V CB 2.402 34.160 31.823 -0.108 0.000 1.001 203 V HN 0.753 nan 8.190 nan 0.000 0.431 204 T N 3.853 118.383 114.554 -0.040 0.000 2.771 204 T HA 0.522 4.868 4.350 -0.007 0.000 0.281 204 T C -0.059 174.627 174.700 -0.023 0.000 0.982 204 T CA -0.213 61.867 62.100 -0.032 0.000 0.978 204 T CB 1.138 69.984 68.868 -0.035 0.000 0.930 204 T HN 0.898 nan 8.240 nan 0.000 0.447 205 T N 3.528 118.071 114.554 -0.019 0.000 3.053 205 T HA 0.272 4.618 4.350 -0.007 0.000 0.363 205 T C 1.092 175.744 174.700 -0.080 0.000 1.239 205 T CA -0.693 61.377 62.100 -0.052 0.000 1.071 205 T CB 0.957 69.838 68.868 0.021 0.000 1.089 205 T HN 0.305 nan 8.240 nan 0.000 0.527 206 R N 1.903 122.343 120.500 -0.101 0.000 2.240 206 R HA 0.159 4.495 4.340 -0.007 0.000 0.203 206 R C 0.831 177.080 176.300 -0.084 0.000 1.011 206 R CA 0.298 56.351 56.100 -0.078 0.000 1.007 206 R CB 0.246 30.506 30.300 -0.068 0.000 0.911 206 R HN 0.692 nan 8.270 nan 0.000 0.468 207 S N -2.553 113.076 115.700 -0.119 0.000 2.615 207 S HA 0.619 5.085 4.470 -0.007 0.000 0.269 207 S C -0.965 173.548 174.600 -0.145 0.000 1.161 207 S CA -0.707 57.428 58.200 -0.110 0.000 0.817 207 S CB 1.057 64.199 63.200 -0.096 0.000 1.131 207 S HN 0.087 nan 8.310 nan 0.000 0.467 208 A N 1.416 124.170 122.820 -0.110 0.000 2.563 208 A HA 0.312 4.628 4.320 -0.007 0.000 0.256 208 A C 0.903 178.395 177.584 -0.153 0.000 1.056 208 A CA 0.778 52.753 52.037 -0.103 0.000 0.775 208 A CB -1.306 17.654 19.000 -0.068 0.000 0.973 208 A HN 1.157 nan 8.150 nan 0.000 0.516 209 K N 0.097 120.391 120.400 -0.177 0.000 3.069 209 K HA -0.159 4.157 4.320 -0.007 0.000 0.267 209 K C 0.087 176.347 176.600 -0.567 0.000 1.082 209 K CA 1.159 57.313 56.287 -0.221 0.000 0.782 209 K CB -1.604 30.881 32.500 -0.025 0.000 1.230 209 K HN 0.725 nan 8.250 nan 0.000 0.488 210 S N 0.445 115.670 115.700 -0.793 0.000 2.605 210 S HA 0.420 4.886 4.470 -0.007 0.000 0.308 210 S C -0.916 173.177 174.600 -0.844 0.000 1.113 210 S CA -0.837 56.948 58.200 -0.692 0.000 1.049 210 S CB 0.674 63.680 63.200 -0.324 0.000 1.001 210 S HN 0.297 nan 8.310 nan 0.000 0.480 211 H N 1.992 120.780 119.070 -0.470 0.000 2.797 211 H HA 0.551 5.103 4.556 -0.007 0.000 0.372 211 H C -0.677 174.354 175.328 -0.495 0.000 1.168 211 H CA -0.691 55.007 56.048 -0.584 0.000 1.163 211 H CB 1.865 31.057 29.762 -0.949 0.000 1.778 211 H HN 0.466 nan 8.280 nan 0.000 0.551 212 T N 1.029 115.518 114.554 -0.108 0.000 2.876 212 T HA 0.680 5.026 4.350 -0.007 0.000 0.289 212 T C -0.730 174.035 174.700 0.109 0.000 1.014 212 T CA -0.690 61.433 62.100 0.039 0.000 0.986 212 T CB 1.739 70.621 68.868 0.022 0.000 1.021 212 T HN 0.765 nan 8.240 nan 0.000 0.458 213 A N 1.960 124.915 122.820 0.225 0.000 2.488 213 A HA 0.600 4.916 4.320 -0.007 0.000 0.295 213 A C -0.531 177.170 177.584 0.195 0.000 1.045 213 A CA -0.759 51.294 52.037 0.027 0.000 0.703 213 A CB 0.722 19.698 19.000 -0.040 0.000 1.271 213 A HN 0.933 nan 8.150 nan 0.000 0.400 214 W N 1.804 123.167 121.300 0.105 0.000 5.692 214 W HA -0.272 4.383 4.660 -0.007 0.000 0.371 214 W C 1.299 177.867 176.519 0.082 0.000 1.354 214 W CA 1.728 59.120 57.345 0.079 0.000 0.955 214 W CB -1.770 27.731 29.460 0.068 0.000 2.465 214 W HN 2.437 nan 8.180 nan 0.000 1.554 215 G N -0.698 108.240 108.800 0.230 0.000 2.212 215 G HA2 -0.358 3.597 3.960 -0.007 0.000 0.266 215 G HA3 -0.358 3.597 3.960 -0.007 0.000 0.266 215 G C 0.459 175.477 174.900 0.196 0.000 0.978 215 G CA 0.813 46.019 45.100 0.176 0.000 0.632 215 G HN 0.299 nan 8.290 nan 0.000 0.537 216 K N 1.070 121.637 120.400 0.279 0.000 2.276 216 K HA 0.667 4.983 4.320 -0.007 0.000 0.285 216 K C 0.499 177.316 176.600 0.363 0.000 1.062 216 K CA 0.257 56.724 56.287 0.299 0.000 0.918 216 K CB 1.631 34.336 32.500 0.341 0.000 1.055 216 K HN 0.490 nan 8.250 nan 0.000 0.477 217 A N 3.737 126.722 122.820 0.273 0.000 2.327 217 A HA 0.706 5.022 4.320 -0.007 0.000 0.283 217 A C -0.521 177.286 177.584 0.372 0.000 1.127 217 A CA -0.427 51.745 52.037 0.224 0.000 0.810 217 A CB -0.173 18.890 19.000 0.106 0.000 1.066 217 A HN 0.731 nan 8.150 nan 0.000 0.492 218 F N -0.306 119.749 119.950 0.174 0.000 2.741 218 F HA 0.744 5.266 4.527 -0.007 0.000 0.311 218 F C -0.787 175.148 175.800 0.225 0.000 1.149 218 F CA -1.153 56.972 58.000 0.209 0.000 0.930 218 F CB 1.243 40.411 39.000 0.279 0.000 1.312 218 F HN 0.531 nan 8.300 nan 0.000 0.450 219 R N 0.864 121.555 120.500 0.319 0.000 2.778 219 R HA 0.766 5.101 4.340 -0.007 0.000 0.277 219 R C -1.009 175.566 176.300 0.460 0.000 0.977 219 R CA -0.710 55.517 56.100 0.212 0.000 0.950 219 R CB 2.342 32.691 30.300 0.081 0.000 1.165 219 R HN 0.962 nan 8.270 nan 0.000 0.474 220 T N -1.516 113.310 114.554 0.453 0.000 2.916 220 T HA 0.671 5.017 4.350 -0.007 0.000 0.292 220 T C -0.675 174.234 174.700 0.347 0.000 1.055 220 T CA -0.817 61.589 62.100 0.510 0.000 1.009 220 T CB 2.530 71.765 68.868 0.612 0.000 1.118 220 T HN 0.503 nan 8.240 nan 0.000 0.497 221 E N 0.121 120.553 120.200 0.387 0.000 2.409 221 E HA 0.543 4.889 4.350 -0.007 0.000 0.280 221 E C -2.029 174.687 176.600 0.193 0.000 1.079 221 E CA -0.759 55.732 56.400 0.151 0.000 0.840 221 E CB 1.909 31.582 29.700 -0.045 0.000 1.309 221 E HN 0.655 nan 8.360 nan 0.000 0.447 222 V N 3.192 123.059 119.914 -0.079 0.000 2.384 222 V HA 0.493 4.608 4.120 -0.007 0.000 0.287 222 V C -1.026 175.027 176.094 -0.068 0.000 1.020 222 V CA -0.464 61.901 62.300 0.109 0.000 0.850 222 V CB 0.816 32.702 31.823 0.105 0.000 0.987 222 V HN 0.578 nan 8.190 nan 0.000 0.436 223 Y N 5.367 125.977 120.300 0.517 0.000 2.681 223 Y HA 0.407 4.953 4.550 -0.007 0.000 0.347 223 Y C -2.600 173.737 175.900 0.729 0.000 1.029 223 Y CA -2.809 55.613 58.100 0.537 0.000 1.279 223 Y CB 1.455 40.096 38.460 0.301 0.000 1.096 223 Y HN 0.480 nan 8.280 nan 0.000 0.580 224 P HA 0.075 nan 4.420 nan 0.000 0.276 224 P C 0.273 177.690 177.300 0.194 0.000 1.264 224 P CA 0.040 63.377 63.100 0.396 0.000 0.769 224 P CB 0.784 32.643 31.700 0.264 0.000 0.840 225 I N 2.842 123.345 120.570 -0.112 0.000 2.752 225 I HA 0.231 4.396 4.170 -0.007 0.000 0.287 225 I C 0.930 176.848 176.117 -0.333 0.000 1.188 225 I CA 0.860 61.681 61.300 -0.799 0.000 1.427 225 I CB 0.393 37.883 38.000 -0.851 0.000 1.365 225 I HN 0.417 nan 8.210 nan 0.000 0.585 226 G N 6.449 115.053 108.800 -0.327 0.000 3.209 226 G HA2 0.621 4.577 3.960 -0.007 0.000 0.236 226 G HA3 0.621 4.577 3.960 -0.007 0.000 0.236 226 G C -1.293 173.566 174.900 -0.069 0.000 1.329 226 G CA -0.591 44.460 45.100 -0.082 0.000 1.015 226 G HN 0.531 nan 8.290 nan 0.000 0.571 227 I N -1.255 119.316 120.570 0.002 0.000 3.170 227 I HA 0.420 4.585 4.170 -0.007 0.000 0.312 227 I C -0.351 175.792 176.117 0.044 0.000 1.085 227 I CA -0.882 60.429 61.300 0.020 0.000 0.999 227 I CB 2.526 40.543 38.000 0.028 0.000 1.233 227 I HN 0.474 nan 8.210 nan 0.000 0.467 228 E N 3.821 124.051 120.200 0.050 0.000 2.167 228 E HA 0.305 4.650 4.350 -0.007 0.000 0.247 228 E C -2.025 174.605 176.600 0.051 0.000 0.961 228 E CA -1.696 54.739 56.400 0.057 0.000 0.797 228 E CB 0.916 30.653 29.700 0.061 0.000 1.182 228 E HN 0.276 nan 8.360 nan 0.000 0.437 229 P HA -0.173 nan 4.420 nan 0.000 0.217 229 P C 0.779 178.100 177.300 0.036 0.000 1.150 229 P CA 1.095 64.216 63.100 0.035 0.000 0.832 229 P CB 0.305 32.018 31.700 0.023 0.000 0.787 230 K N -0.196 120.226 120.400 0.036 0.000 2.009 230 K HA -0.217 4.099 4.320 -0.007 0.000 0.210 230 K C 2.185 178.807 176.600 0.037 0.000 1.049 230 K CA 1.659 57.966 56.287 0.033 0.000 0.929 230 K CB -0.497 32.024 32.500 0.034 0.000 0.714 230 K HN 0.074 nan 8.250 nan 0.000 0.440 231 E N 1.036 121.262 120.200 0.044 0.000 2.153 231 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 231 E C 1.836 178.467 176.600 0.052 0.000 0.988 231 E CA 0.804 57.232 56.400 0.047 0.000 0.811 231 E CB 0.028 29.759 29.700 0.052 0.000 0.746 231 E HN 0.129 nan 8.360 nan 0.000 0.466 232 I N 0.784 121.389 120.570 0.058 0.000 2.142 232 I HA -0.253 3.912 4.170 -0.007 0.000 0.240 232 I C 2.372 178.522 176.117 0.054 0.000 1.078 232 I CA 1.480 62.823 61.300 0.071 0.000 1.343 232 I CB -1.662 36.386 38.000 0.081 0.000 1.046 232 I HN 0.197 nan 8.210 nan 0.000 0.405 233 A N 0.994 123.836 122.820 0.037 0.000 1.917 233 A HA -0.294 4.022 4.320 -0.007 0.000 0.219 233 A C 2.458 180.052 177.584 0.018 0.000 1.182 233 A CA 2.369 54.417 52.037 0.019 0.000 0.633 233 A CB -0.690 18.320 19.000 0.015 0.000 0.819 233 A HN 0.491 nan 8.150 nan 0.000 0.448 234 K N -0.434 119.982 120.400 0.026 0.000 2.002 234 K HA -0.230 4.085 4.320 -0.007 0.000 0.209 234 K C 2.202 178.820 176.600 0.029 0.000 1.048 234 K CA 1.853 58.156 56.287 0.026 0.000 0.930 234 K CB -0.311 32.206 32.500 0.029 0.000 0.714 234 K HN 0.617 nan 8.250 nan 0.000 0.438 235 Q N -0.141 119.681 119.800 0.036 0.000 2.084 235 Q HA -0.120 4.216 4.340 -0.007 0.000 0.202 235 Q C 2.213 178.236 176.000 0.038 0.000 0.978 235 Q CA 1.486 57.312 55.803 0.039 0.000 0.844 235 Q CB -0.201 28.565 28.738 0.047 0.000 0.898 235 Q HN 0.492 nan 8.270 nan 0.000 0.426 236 A N 1.005 123.847 122.820 0.036 0.000 1.972 236 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 236 A C 2.217 179.812 177.584 0.019 0.000 1.169 236 A CA 1.560 53.611 52.037 0.022 0.000 0.635 236 A CB -0.561 18.440 19.000 0.000 0.000 0.810 236 A HN 0.388 nan 8.150 nan 0.000 0.446 237 A N -0.260 122.569 122.820 0.016 0.000 2.072 237 A HA 0.416 4.732 4.320 -0.007 0.000 0.216 237 A C 1.601 179.221 177.584 0.058 0.000 1.156 237 A CA 0.816 52.867 52.037 0.023 0.000 0.701 237 A CB -1.095 17.910 19.000 0.008 0.000 0.816 237 A HN 0.770 nan 8.150 nan 0.000 0.458 238 G N 0.312 109.143 108.800 0.051 0.000 2.690 238 G HA2 0.380 4.336 3.960 -0.007 0.000 0.239 238 G HA3 0.380 4.336 3.960 -0.007 0.000 0.239 238 G C -2.625 172.306 174.900 0.053 0.000 1.233 238 G CA -0.647 44.479 45.100 0.044 0.000 0.847 238 G HN 0.199 nan 8.290 nan 0.000 0.588 239 P HA 0.169 nan 4.420 nan 0.000 0.267 239 P C -0.160 177.138 177.300 -0.004 0.000 1.209 239 P CA -0.372 62.735 63.100 0.011 0.000 0.763 239 P CB 0.575 32.276 31.700 0.001 0.000 0.816 240 L N 6.017 127.220 121.223 -0.033 0.000 2.483 240 L HA 0.183 4.519 4.340 -0.007 0.000 0.275 240 L C -1.500 175.342 176.870 -0.046 0.000 1.220 240 L CA -1.040 53.766 54.840 -0.056 0.000 0.833 240 L CB -1.144 40.837 42.059 -0.131 0.000 1.102 240 L HN 0.362 nan 8.230 nan 0.000 0.490 241 P HA 0.059 nan 4.420 nan 0.000 0.266 241 P C -2.226 175.048 177.300 -0.043 0.000 1.195 241 P CA -1.113 61.966 63.100 -0.036 0.000 0.768 241 P CB 0.163 31.844 31.700 -0.031 0.000 0.838 242 P HA -0.231 nan 4.420 nan 0.000 0.216 242 P C 1.326 178.601 177.300 -0.041 0.000 1.167 242 P CA 2.032 65.109 63.100 -0.039 0.000 0.914 242 P CB -0.195 31.488 31.700 -0.030 0.000 0.793 243 K N -1.137 119.243 120.400 -0.033 0.000 2.360 243 K HA -0.069 4.247 4.320 -0.007 0.000 0.201 243 K C 1.797 178.378 176.600 -0.032 0.000 1.046 243 K CA 0.812 57.084 56.287 -0.027 0.000 0.940 243 K CB -0.829 31.661 32.500 -0.018 0.000 0.748 243 K HN 0.223 nan 8.250 nan 0.000 0.465 244 L N 0.026 121.220 121.223 -0.047 0.000 2.307 244 L HA 0.118 4.453 4.340 -0.007 0.000 0.211 244 L C 1.758 178.558 176.870 -0.117 0.000 1.099 244 L CA 0.877 55.675 54.840 -0.068 0.000 0.816 244 L CB -0.861 41.158 42.059 -0.067 0.000 0.952 244 L HN -0.008 nan 8.230 nan 0.000 0.455 245 A N -1.493 121.258 122.820 -0.115 0.000 2.302 245 A HA -0.034 4.282 4.320 -0.007 0.000 0.219 245 A C 1.917 179.444 177.584 -0.096 0.000 1.243 245 A CA 0.100 52.053 52.037 -0.140 0.000 0.856 245 A CB -0.235 18.688 19.000 -0.130 0.000 0.893 245 A HN 0.418 nan 8.150 nan 0.000 0.491 246 Q N -1.218 118.541 119.800 -0.069 0.000 2.398 246 Q HA 0.205 4.541 4.340 -0.007 0.000 0.204 246 Q C 1.292 177.269 176.000 -0.038 0.000 0.932 246 Q CA 0.545 56.322 55.803 -0.044 0.000 0.916 246 Q CB 0.147 28.870 28.738 -0.026 0.000 1.024 246 Q HN 0.640 nan 8.270 nan 0.000 0.504 247 L N -0.554 120.637 121.223 -0.054 0.000 2.858 247 L HA 0.208 4.544 4.340 -0.007 0.000 0.251 247 L C 1.542 178.371 176.870 -0.069 0.000 1.149 247 L CA 0.113 54.926 54.840 -0.045 0.000 0.955 247 L CB 0.203 42.243 42.059 -0.032 0.000 1.289 247 L HN -0.143 nan 8.230 nan 0.000 0.542 248 K N 0.551 120.885 120.400 -0.109 0.000 2.007 248 K HA 0.080 4.396 4.320 -0.007 0.000 0.206 248 K C 1.347 177.905 176.600 -0.070 0.000 1.047 248 K CA 1.338 57.544 56.287 -0.135 0.000 0.937 248 K CB 0.075 32.420 32.500 -0.258 0.000 0.718 248 K HN 0.391 nan 8.250 nan 0.000 0.438 249 A N 0.571 123.356 122.820 -0.058 0.000 2.415 249 A HA 0.081 4.397 4.320 -0.007 0.000 0.248 249 A C 1.250 178.825 177.584 -0.014 0.000 1.299 249 A CA 0.003 52.023 52.037 -0.028 0.000 0.899 249 A CB 0.062 19.046 19.000 -0.027 0.000 0.997 249 A HN 0.325 nan 8.150 nan 0.000 0.506 250 E N -0.673 119.519 120.200 -0.014 0.000 2.364 250 E HA 0.199 4.544 4.350 -0.007 0.000 0.196 250 E C 0.374 176.982 176.600 0.014 0.000 0.990 250 E CA 0.168 56.570 56.400 0.003 0.000 0.886 250 E CB 0.206 29.909 29.700 0.005 0.000 0.866 250 E HN 0.490 nan 8.360 nan 0.000 0.493 251 L N 1.127 122.353 121.223 0.005 0.000 3.034 251 L HA 0.215 4.551 4.340 -0.007 0.000 0.245 251 L C 1.185 178.065 176.870 0.017 0.000 1.295 251 L CA 0.040 54.889 54.840 0.015 0.000 1.068 251 L CB 0.148 42.209 42.059 0.003 0.000 1.426 251 L HN 0.007 nan 8.230 nan 0.000 0.531 252 K N 0.374 120.782 120.400 0.014 0.000 2.074 252 K HA -0.147 4.168 4.320 -0.007 0.000 0.209 252 K C 1.328 177.940 176.600 0.020 0.000 1.048 252 K CA 1.366 57.662 56.287 0.015 0.000 0.926 252 K CB 0.163 32.670 32.500 0.011 0.000 0.713 252 K HN 0.341 nan 8.250 nan 0.000 0.444 253 N N 0.112 118.824 118.700 0.020 0.000 2.270 253 N HA 0.035 4.770 4.740 -0.007 0.000 0.198 253 N C -0.988 174.536 175.510 0.024 0.000 1.117 253 N CA 0.243 53.304 53.050 0.018 0.000 0.845 253 N CB 0.993 39.486 38.487 0.010 0.000 0.980 253 N HN -0.116 nan 8.380 nan 0.000 0.486 254 V N 1.935 121.869 119.914 0.034 0.000 2.384 254 V HA 0.246 4.362 4.120 -0.007 0.000 0.287 254 V C 0.128 176.254 176.094 0.054 0.000 1.020 254 V CA -0.793 61.538 62.300 0.052 0.000 0.850 254 V CB 1.886 33.755 31.823 0.077 0.000 0.987 254 V HN 0.014 nan 8.190 nan 0.000 0.436 255 Q N 3.386 123.222 119.800 0.060 0.000 2.293 255 Q HA 0.385 4.721 4.340 -0.007 0.000 0.251 255 Q C -0.582 175.457 176.000 0.065 0.000 0.930 255 Q CA -0.371 55.465 55.803 0.053 0.000 0.893 255 Q CB 1.140 29.899 28.738 0.036 0.000 1.215 255 Q HN 0.614 nan 8.270 nan 0.000 0.425 256 N N 2.449 121.187 118.700 0.062 0.000 2.417 256 N HA 0.380 5.115 4.740 -0.007 0.000 0.274 256 N C -0.938 174.635 175.510 0.106 0.000 0.987 256 N CA -0.262 52.829 53.050 0.070 0.000 0.912 256 N CB 1.332 39.846 38.487 0.045 0.000 1.177 256 N HN 0.415 nan 8.380 nan 0.000 0.490 257 I N 2.161 122.796 120.570 0.108 0.000 2.353 257 I HA 0.372 4.538 4.170 -0.007 0.000 0.293 257 I C -0.535 175.740 176.117 0.263 0.000 0.992 257 I CA -0.624 60.743 61.300 0.113 0.000 1.268 257 I CB 0.787 38.779 38.000 -0.014 0.000 1.387 257 I HN 0.318 nan 8.210 nan 0.000 0.478 258 F N 4.851 124.837 119.950 0.060 0.000 2.547 258 F HA 0.628 5.151 4.527 -0.008 0.000 0.316 258 F C -0.725 175.141 175.800 0.111 0.000 1.121 258 F CA -0.229 57.827 58.000 0.094 0.000 0.911 258 F CB 1.811 40.883 39.000 0.120 0.000 1.179 258 F HN 0.387 nan 8.300 nan 0.000 0.443 259 S N 4.228 119.538 115.700 -0.650 0.000 2.541 259 S HA 0.748 5.214 4.470 -0.007 0.000 0.280 259 S C -1.554 172.598 174.600 -0.746 0.000 1.112 259 S CA -0.826 57.103 58.200 -0.452 0.000 0.925 259 S CB 1.892 65.064 63.200 -0.047 0.000 1.067 259 S HN 0.691 nan 8.310 nan 0.000 0.479 260 V N 3.243 122.939 119.914 -0.364 0.000 2.686 260 V HA 0.862 4.978 4.120 -0.007 0.000 0.306 260 V C -1.495 174.595 176.094 -0.006 0.000 1.065 260 V CA -0.200 61.983 62.300 -0.194 0.000 0.894 260 V CB 1.391 33.164 31.823 -0.085 0.000 1.004 260 V HN 1.073 nan 8.190 nan 0.000 0.424 261 E N 5.115 125.322 120.200 0.012 0.000 2.439 261 E HA 0.403 4.749 4.350 -0.007 0.000 0.279 261 E C -1.206 175.425 176.600 0.052 0.000 1.077 261 E CA -1.184 55.247 56.400 0.052 0.000 0.849 261 E CB 1.562 31.290 29.700 0.045 0.000 1.408 261 E HN 0.628 nan 8.360 nan 0.000 0.457 262 R N 0.286 120.819 120.500 0.055 0.000 2.623 262 R HA 0.151 4.487 4.340 -0.007 0.000 0.271 262 R C -0.077 176.227 176.300 0.007 0.000 1.043 262 R CA -0.333 55.791 56.100 0.041 0.000 1.083 262 R CB 0.240 30.559 30.300 0.032 0.000 0.974 262 R HN 0.332 nan 8.270 nan 0.000 0.436 263 L N 4.567 125.806 121.223 0.026 0.000 2.456 263 L HA 0.051 4.387 4.340 -0.007 0.000 0.277 263 L C -0.012 176.771 176.870 -0.144 0.000 1.124 263 L CA 1.086 55.923 54.840 -0.005 0.000 0.880 263 L CB 0.026 42.135 42.059 0.084 0.000 1.192 263 L HN 0.657 nan 8.230 nan 0.000 0.463 264 D N 1.986 122.154 120.400 -0.386 0.000 2.622 264 D HA 0.029 4.665 4.640 -0.007 0.000 0.255 264 D C 0.466 176.377 176.300 -0.648 0.000 1.246 264 D CA -0.506 52.888 54.000 -1.009 0.000 0.795 264 D CB 0.707 40.849 40.800 -1.097 0.000 1.369 264 D HN 0.381 nan 8.370 nan 0.000 0.425 265 Y N 0.370 120.416 120.300 -0.424 0.000 2.315 265 Y HA -0.099 4.446 4.550 -0.007 0.000 0.288 265 Y C 2.431 178.263 175.900 -0.114 0.000 1.154 265 Y CA 1.181 59.170 58.100 -0.185 0.000 1.229 265 Y CB -0.862 37.532 38.460 -0.110 0.000 0.980 265 Y HN 0.303 nan 8.280 nan 0.000 0.540 266 S N -0.045 115.600 115.700 -0.091 0.000 2.474 266 S HA -0.097 4.369 4.470 -0.007 0.000 0.235 266 S C 1.580 176.171 174.600 -0.015 0.000 0.997 266 S CA 0.541 58.741 58.200 -0.001 0.000 0.949 266 S CB -0.210 62.921 63.200 -0.116 0.000 0.766 266 S HN 0.375 nan 8.310 nan 0.000 0.517 267 K N 0.966 121.329 120.400 -0.062 0.000 2.361 267 K HA 0.208 4.524 4.320 -0.007 0.000 0.196 267 K C 1.379 177.953 176.600 -0.042 0.000 1.039 267 K CA 0.646 56.912 56.287 -0.035 0.000 1.001 267 K CB -0.937 31.538 32.500 -0.042 0.000 0.795 267 K HN 0.591 nan 8.250 nan 0.000 0.495 268 G N 2.475 111.239 108.800 -0.060 0.000 2.314 268 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.292 268 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.292 268 G C 0.570 175.423 174.900 -0.079 0.000 1.059 268 G CA 0.027 45.079 45.100 -0.080 0.000 0.982 268 G HN 0.118 nan 8.290 nan 0.000 0.505 269 L N 0.251 121.410 121.223 -0.107 0.000 2.027 269 L HA 0.063 4.398 4.340 -0.007 0.000 0.206 269 L C 0.633 177.336 176.870 -0.279 0.000 1.074 269 L CA 2.313 57.053 54.840 -0.166 0.000 0.745 269 L CB -1.541 40.380 42.059 -0.230 0.000 0.898 269 L HN 0.232 nan 8.230 nan 0.000 0.433 270 P HA -0.132 nan 4.420 nan 0.000 0.217 270 P C 1.360 178.634 177.300 -0.044 0.000 1.150 270 P CA 1.000 63.962 63.100 -0.231 0.000 0.832 270 P CB 0.167 31.782 31.700 -0.143 0.000 0.787 271 E N -0.688 119.489 120.200 -0.038 0.000 2.110 271 E HA -0.169 4.176 4.350 -0.007 0.000 0.193 271 E C 2.150 178.780 176.600 0.050 0.000 0.988 271 E CA 1.070 57.465 56.400 -0.008 0.000 0.804 271 E CB -0.499 29.153 29.700 -0.081 0.000 0.745 271 E HN 0.059 nan 8.360 nan 0.000 0.458 272 R N -0.686 119.860 120.500 0.077 0.000 2.073 272 R HA -0.111 4.225 4.340 -0.007 0.000 0.234 272 R C 1.881 178.375 176.300 0.324 0.000 1.134 272 R CA 1.273 57.464 56.100 0.152 0.000 0.952 272 R CB -0.300 30.139 30.300 0.231 0.000 0.850 272 R HN 0.139 nan 8.270 nan 0.000 0.433 273 F N -0.014 120.009 119.950 0.121 0.000 2.134 273 F HA -0.156 4.368 4.527 -0.006 0.000 0.299 273 F C 1.956 177.845 175.800 0.148 0.000 1.097 273 F CA 0.802 58.920 58.000 0.197 0.000 1.264 273 F CB -0.744 38.335 39.000 0.132 0.000 1.001 273 F HN 0.007 nan 8.300 nan 0.000 0.479 274 L N 0.006 121.399 121.223 0.284 0.000 2.042 274 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 274 L C 2.585 179.529 176.870 0.123 0.000 1.076 274 L CA 1.853 56.794 54.840 0.169 0.000 0.749 274 L CB -1.739 40.390 42.059 0.117 0.000 0.893 274 L HN 0.112 nan 8.230 nan 0.000 0.432 275 A N -1.819 121.064 122.820 0.105 0.000 1.902 275 A HA -0.287 4.028 4.320 -0.007 0.000 0.217 275 A C 2.304 179.921 177.584 0.056 0.000 1.181 275 A CA 1.585 53.657 52.037 0.058 0.000 0.623 275 A CB -0.961 18.048 19.000 0.015 0.000 0.818 275 A HN 0.469 nan 8.150 nan 0.000 0.443 276 Y N 0.619 120.864 120.300 -0.092 0.000 2.181 276 Y HA -0.176 4.370 4.550 -0.007 0.000 0.288 276 Y C 2.297 178.147 175.900 -0.084 0.000 1.146 276 Y CA 1.940 59.960 58.100 -0.134 0.000 1.164 276 Y CB -0.418 37.933 38.460 -0.181 0.000 0.982 276 Y HN 0.557 nan 8.280 nan 0.000 0.515 277 E N -0.090 120.065 120.200 -0.075 0.000 2.058 277 E HA -0.260 4.086 4.350 -0.007 0.000 0.194 277 E C 2.279 178.791 176.600 -0.147 0.000 0.997 277 E CA 1.376 57.676 56.400 -0.166 0.000 0.801 277 E CB -0.362 29.372 29.700 0.058 0.000 0.746 277 E HN 0.517 nan 8.360 nan 0.000 0.450 278 A N 0.966 123.776 122.820 -0.016 0.000 1.933 278 A HA -0.168 4.147 4.320 -0.007 0.000 0.218 278 A C 2.149 179.783 177.584 0.083 0.000 1.175 278 A CA 1.387 53.454 52.037 0.049 0.000 0.628 278 A CB -0.654 18.394 19.000 0.080 0.000 0.814 278 A HN 0.414 nan 8.150 nan 0.000 0.444 279 L N -0.903 120.326 121.223 0.010 0.000 2.017 279 L HA -0.104 4.232 4.340 -0.007 0.000 0.208 279 L C 2.057 178.972 176.870 0.074 0.000 1.073 279 L CA 1.660 56.532 54.840 0.055 0.000 0.745 279 L CB -0.462 41.544 42.059 -0.090 0.000 0.894 279 L HN 0.233 nan 8.230 nan 0.000 0.432 280 L N -0.241 120.842 121.223 -0.233 0.000 2.131 280 L HA -0.145 4.190 4.340 -0.007 0.000 0.210 280 L C 2.571 179.432 176.870 -0.014 0.000 1.092 280 L CA 1.622 56.300 54.840 -0.270 0.000 0.759 280 L CB -1.303 40.139 42.059 -1.028 0.000 0.903 280 L HN 0.440 nan 8.230 nan 0.000 0.435 281 E N 0.084 120.264 120.200 -0.034 0.000 2.076 281 E HA -0.143 4.203 4.350 -0.007 0.000 0.190 281 E C 1.935 178.611 176.600 0.126 0.000 0.979 281 E CA 1.450 57.951 56.400 0.169 0.000 0.807 281 E CB 0.102 29.908 29.700 0.177 0.000 0.761 281 E HN 0.362 nan 8.360 nan 0.000 0.454 282 K N -1.366 119.089 120.400 0.092 0.000 2.354 282 K HA 0.109 4.425 4.320 -0.007 0.000 0.194 282 K C -0.301 176.097 176.600 -0.338 0.000 1.038 282 K CA 0.065 56.287 56.287 -0.109 0.000 1.052 282 K CB 0.540 32.940 32.500 -0.168 0.000 0.861 282 K HN 0.101 nan 8.250 nan 0.000 0.535 283 Y N 1.013 121.315 120.300 0.003 0.000 2.747 283 Y HA 0.199 4.744 4.550 -0.008 0.000 0.362 283 Y C -1.917 173.899 175.900 -0.140 0.000 1.026 283 Y CA -2.224 55.849 58.100 -0.046 0.000 1.135 283 Y CB 0.883 39.379 38.460 0.060 0.000 1.175 283 Y HN -0.022 nan 8.280 nan 0.000 0.643 284 P HA -0.178 nan 4.420 nan 0.000 0.225 284 P C 0.559 177.562 177.300 -0.495 0.000 1.148 284 P CA 1.166 63.908 63.100 -0.597 0.000 0.779 284 P CB 0.464 31.904 31.700 -0.432 0.000 0.780 285 Q N -0.671 118.942 119.800 -0.312 0.000 2.268 285 Q HA -0.196 4.140 4.340 -0.007 0.000 0.210 285 Q C 1.919 177.766 176.000 -0.255 0.000 0.988 285 Q CA 1.445 57.066 55.803 -0.302 0.000 0.883 285 Q CB -1.201 27.318 28.738 -0.365 0.000 0.911 285 Q HN 0.527 nan 8.270 nan 0.000 0.430 286 H N -0.702 118.345 119.070 -0.039 0.000 2.551 286 H HA 0.111 4.664 4.556 -0.004 0.000 0.266 286 H C -0.094 175.214 175.328 -0.033 0.000 0.964 286 H CA 0.068 56.121 56.048 0.009 0.000 1.180 286 H CB -0.130 29.680 29.762 0.080 0.000 1.408 286 H HN 0.476 nan 8.280 nan 0.000 0.563 287 H N 0.076 119.059 119.070 -0.146 0.000 3.094 287 H HA 0.069 4.622 4.556 -0.004 0.000 0.320 287 H C 1.299 176.079 175.328 -0.914 0.000 1.000 287 H CA 0.425 56.139 56.048 -0.558 0.000 1.413 287 H CB 0.619 30.226 29.762 -0.259 0.000 1.405 287 H HN 0.512 nan 8.280 nan 0.000 0.586 288 G N 2.742 110.350 108.800 -1.987 0.000 2.212 288 G HA2 -0.331 3.624 3.960 -0.007 0.000 0.266 288 G HA3 -0.331 3.624 3.960 -0.007 0.000 0.266 288 G C 0.944 175.400 174.900 -0.739 0.000 0.978 288 G CA 0.602 44.775 45.100 -1.545 0.000 0.632 288 G HN 0.643 nan 8.290 nan 0.000 0.537 289 K N -0.346 119.795 120.400 -0.430 0.000 2.438 289 K HA 0.414 4.730 4.320 -0.007 0.000 0.206 289 K C 0.982 177.615 176.600 0.054 0.000 1.081 289 K CA 0.621 56.849 56.287 -0.098 0.000 1.053 289 K CB 0.947 33.426 32.500 -0.035 0.000 0.908 289 K HN 0.721 nan 8.250 nan 0.000 0.556 290 I N -1.980 118.690 120.570 0.167 0.000 3.145 290 I HA 0.595 4.760 4.170 -0.007 0.000 0.313 290 I C -1.294 175.110 176.117 0.479 0.000 1.122 290 I CA -1.439 60.020 61.300 0.264 0.000 0.987 290 I CB 2.391 40.518 38.000 0.212 0.000 1.236 290 I HN -0.189 nan 8.210 nan 0.000 0.453 291 R N 2.152 122.839 120.500 0.312 0.000 2.604 291 R HA 0.428 4.764 4.340 -0.007 0.000 0.270 291 R C -2.399 173.943 176.300 0.070 0.000 1.052 291 R CA -0.613 55.627 56.100 0.234 0.000 0.902 291 R CB 1.885 32.215 30.300 0.051 0.000 1.233 291 R HN 0.730 nan 8.270 nan 0.000 0.455 292 Y N 2.407 122.503 120.300 -0.340 0.000 2.328 292 Y HA 0.499 5.044 4.550 -0.007 0.000 0.337 292 Y C -1.316 174.401 175.900 -0.305 0.000 0.966 292 Y CA -0.544 57.220 58.100 -0.559 0.000 1.136 292 Y CB 2.012 39.606 38.460 -1.442 0.000 1.170 292 Y HN 0.619 nan 8.280 nan 0.000 0.470 293 T N 6.869 121.270 114.554 -0.256 0.000 2.770 293 T HA 0.298 4.644 4.350 -0.007 0.000 0.283 293 T C -1.055 173.354 174.700 -0.484 0.000 0.988 293 T CA -0.543 61.405 62.100 -0.254 0.000 0.957 293 T CB 1.009 69.916 68.868 0.067 0.000 0.930 293 T HN 0.564 nan 8.240 nan 0.000 0.443 294 Q N 3.656 123.146 119.800 -0.518 0.000 2.341 294 Q HA 0.551 4.887 4.340 -0.007 0.000 0.268 294 Q C -1.305 174.595 176.000 -0.167 0.000 1.013 294 Q CA -0.430 55.154 55.803 -0.365 0.000 0.798 294 Q CB 0.612 29.238 28.738 -0.187 0.000 1.253 294 Q HN 0.654 nan 8.270 nan 0.000 0.457 295 I N 2.793 123.212 120.570 -0.251 0.000 2.359 295 I HA 0.765 4.931 4.170 -0.007 0.000 0.294 295 I C -0.516 175.581 176.117 -0.032 0.000 0.987 295 I CA -0.958 60.258 61.300 -0.140 0.000 1.225 295 I CB 1.721 39.588 38.000 -0.221 0.000 1.366 295 I HN 0.758 nan 8.210 nan 0.000 0.466 296 A N 7.736 130.578 122.820 0.037 0.000 2.667 296 A HA 0.593 4.909 4.320 -0.007 0.000 0.291 296 A C -2.843 174.792 177.584 0.084 0.000 1.123 296 A CA -1.165 50.923 52.037 0.085 0.000 0.832 296 A CB 0.596 19.688 19.000 0.153 0.000 1.396 296 A HN 0.339 nan 8.150 nan 0.000 0.401 297 P HA 0.279 nan 4.420 nan 0.000 0.271 297 P C 0.383 177.725 177.300 0.071 0.000 1.216 297 P CA 0.409 63.559 63.100 0.083 0.000 0.771 297 P CB 0.625 32.390 31.700 0.108 0.000 0.864 298 T N 0.925 115.512 114.554 0.055 0.000 2.937 298 T HA 0.273 4.618 4.350 -0.007 0.000 0.316 298 T C 0.360 175.084 174.700 0.041 0.000 1.079 298 T CA 0.043 62.174 62.100 0.052 0.000 1.131 298 T CB 0.019 68.901 68.868 0.023 0.000 1.000 298 T HN 0.326 nan 8.240 nan 0.000 0.549 299 S N 0.608 116.343 115.700 0.057 0.000 2.533 299 S HA 0.396 4.862 4.470 -0.007 0.000 0.271 299 S C -0.207 174.352 174.600 -0.069 0.000 1.143 299 S CA -0.953 57.267 58.200 0.033 0.000 0.891 299 S CB 0.841 64.087 63.200 0.076 0.000 1.105 299 S HN 0.781 nan 8.310 nan 0.000 0.468 300 R N 1.197 121.603 120.500 -0.157 0.000 3.502 300 R HA -0.183 4.153 4.340 -0.007 0.000 0.266 300 R C 0.903 176.889 176.300 -0.524 0.000 1.077 300 R CA 0.740 56.633 56.100 -0.346 0.000 0.718 300 R CB -2.040 27.980 30.300 -0.466 0.000 1.120 300 R HN 0.726 nan 8.270 nan 0.000 0.457 301 G N -0.460 108.164 108.800 -0.292 0.000 3.234 301 G HA2 -0.020 3.935 3.960 -0.007 0.000 0.221 301 G HA3 -0.020 3.935 3.960 -0.007 0.000 0.221 301 G C 0.545 175.361 174.900 -0.140 0.000 1.229 301 G CA 0.160 45.130 45.100 -0.217 0.000 0.909 301 G HN 0.300 nan 8.290 nan 0.000 0.510 302 D N -0.393 119.923 120.400 -0.141 0.000 2.149 302 D HA 0.041 4.677 4.640 -0.007 0.000 0.206 302 D C 1.251 177.520 176.300 -0.052 0.000 0.967 302 D CA 0.818 54.779 54.000 -0.065 0.000 0.848 302 D CB 0.386 41.173 40.800 -0.023 0.000 0.998 302 D HN 0.225 nan 8.370 nan 0.000 0.474 303 V N -1.253 118.614 119.914 -0.079 0.000 2.448 303 V HA 0.355 4.470 4.120 -0.007 0.000 0.295 303 V C 0.352 176.416 176.094 -0.051 0.000 1.025 303 V CA -0.848 61.426 62.300 -0.045 0.000 0.859 303 V CB 1.819 33.629 31.823 -0.022 0.000 0.988 303 V HN 0.027 nan 8.190 nan 0.000 0.431 304 Q N 2.115 121.907 119.800 -0.013 0.000 2.243 304 Q HA -0.352 3.983 4.340 -0.007 0.000 0.208 304 Q C 0.988 176.995 176.000 0.011 0.000 0.722 304 Q CA 1.665 57.475 55.803 0.011 0.000 1.420 304 Q CB -1.295 27.464 28.738 0.036 0.000 1.787 304 Q HN 2.346 nan 8.270 nan 0.000 0.653 305 A N 0.535 123.324 122.820 -0.053 0.000 1.732 305 A HA -0.175 4.140 4.320 -0.007 0.000 0.232 305 A C -0.109 177.490 177.584 0.025 0.000 1.265 305 A CA 1.135 53.127 52.037 -0.075 0.000 0.721 305 A CB -2.150 16.839 19.000 -0.018 0.000 1.192 305 A HN 0.553 nan 8.150 nan 0.000 0.250 306 Y N -0.003 120.339 120.300 0.070 0.000 2.730 306 Y HA 0.496 5.042 4.550 -0.007 0.000 0.354 306 Y C 0.885 176.810 175.900 0.042 0.000 1.139 306 Y CA 0.141 58.294 58.100 0.088 0.000 1.516 306 Y CB 0.321 38.871 38.460 0.149 0.000 1.204 306 Y HN 0.737 nan 8.280 nan 0.000 0.520 307 Q N 1.425 121.350 119.800 0.208 0.000 1.370 307 Q HA -0.077 4.259 4.340 -0.007 0.000 0.143 307 Q C 0.530 176.623 176.000 0.155 0.000 0.648 307 Q CA 0.251 56.123 55.803 0.115 0.000 0.641 307 Q CB 0.055 28.826 28.738 0.056 0.000 1.126 307 Q HN 0.825 nan 8.270 nan 0.000 0.340 308 D N 1.010 121.524 120.400 0.191 0.000 2.264 308 D HA -0.089 4.547 4.640 -0.007 0.000 0.208 308 D C 1.724 178.109 176.300 0.142 0.000 0.966 308 D CA 1.411 55.527 54.000 0.193 0.000 0.864 308 D CB 0.332 41.212 40.800 0.134 0.000 0.933 308 D HN 0.454 nan 8.370 nan 0.000 0.499 309 I N -0.234 120.407 120.570 0.118 0.000 2.480 309 I HA -0.085 4.081 4.170 -0.007 0.000 0.251 309 I C 2.296 178.409 176.117 -0.008 0.000 1.124 309 I CA 0.643 61.967 61.300 0.039 0.000 1.444 309 I CB 0.019 38.030 38.000 0.018 0.000 1.098 309 I HN -0.267 nan 8.210 nan 0.000 0.428 310 R N 0.022 120.538 120.500 0.027 0.000 2.097 310 R HA -0.274 4.062 4.340 -0.007 0.000 0.236 310 R C 2.388 178.676 176.300 -0.021 0.000 1.135 310 R CA 2.543 58.645 56.100 0.004 0.000 0.934 310 R CB -0.719 29.569 30.300 -0.021 0.000 0.846 310 R HN 0.536 nan 8.270 nan 0.000 0.431 311 H N -0.542 118.540 119.070 0.020 0.000 2.319 311 H HA -0.147 4.405 4.556 -0.007 0.000 0.297 311 H C 2.389 177.702 175.328 -0.026 0.000 1.097 311 H CA 1.841 57.896 56.048 0.011 0.000 1.285 311 H CB 0.123 29.897 29.762 0.019 0.000 1.368 311 H HN 0.265 nan 8.280 nan 0.000 0.495 312 Q N -0.069 119.778 119.800 0.078 0.000 2.119 312 Q HA -0.125 4.211 4.340 -0.007 0.000 0.201 312 Q C 2.145 178.079 176.000 -0.110 0.000 0.972 312 Q CA 0.736 56.533 55.803 -0.010 0.000 0.847 312 Q CB 0.027 28.747 28.738 -0.030 0.000 0.903 312 Q HN 0.341 nan 8.270 nan 0.000 0.433 313 L N 1.092 122.168 121.223 -0.246 0.000 2.056 313 L HA -0.156 4.180 4.340 -0.007 0.000 0.207 313 L C 2.069 178.731 176.870 -0.347 0.000 1.078 313 L CA 1.637 56.176 54.840 -0.502 0.000 0.749 313 L CB -0.716 40.849 42.059 -0.824 0.000 0.901 313 L HN 0.193 nan 8.230 nan 0.000 0.433 314 E N -0.772 119.302 120.200 -0.209 0.000 2.038 314 E HA -0.261 4.085 4.350 -0.007 0.000 0.195 314 E C 2.047 178.672 176.600 0.042 0.000 1.000 314 E CA 1.306 57.704 56.400 -0.002 0.000 0.803 314 E CB -0.256 29.507 29.700 0.104 0.000 0.750 314 E HN 0.473 nan 8.360 nan 0.000 0.448 315 N N 0.578 119.304 118.700 0.042 0.000 2.069 315 N HA -0.212 4.523 4.740 -0.007 0.000 0.191 315 N C 1.653 177.206 175.510 0.072 0.000 1.031 315 N CA 1.149 54.232 53.050 0.055 0.000 0.852 315 N CB 0.121 38.636 38.487 0.047 0.000 1.018 315 N HN 0.135 nan 8.380 nan 0.000 0.423 316 E N 0.637 120.892 120.200 0.092 0.000 2.106 316 E HA -0.065 4.281 4.350 -0.007 0.000 0.192 316 E C 1.916 178.647 176.600 0.219 0.000 0.984 316 E CA 0.704 57.217 56.400 0.188 0.000 0.806 316 E CB -0.320 29.543 29.700 0.272 0.000 0.750 316 E HN 0.451 nan 8.360 nan 0.000 0.458 317 A N 1.185 124.127 122.820 0.202 0.000 1.877 317 A HA -0.087 4.228 4.320 -0.007 0.000 0.216 317 A C 2.495 180.111 177.584 0.054 0.000 1.186 317 A CA 1.957 54.045 52.037 0.085 0.000 0.620 317 A CB -1.116 17.948 19.000 0.107 0.000 0.822 317 A HN 0.334 nan 8.150 nan 0.000 0.443 318 G N -0.754 108.084 108.800 0.064 0.000 2.421 318 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.216 318 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.216 318 G C 1.763 176.686 174.900 0.038 0.000 1.171 318 G CA 1.074 46.198 45.100 0.041 0.000 0.775 318 G HN 0.548 nan 8.290 nan 0.000 0.543 319 R N -0.039 120.496 120.500 0.058 0.000 2.070 319 R HA 0.002 4.337 4.340 -0.007 0.000 0.233 319 R C 2.634 178.975 176.300 0.068 0.000 1.137 319 R CA 1.457 57.591 56.100 0.057 0.000 0.945 319 R CB -0.362 29.981 30.300 0.073 0.000 0.845 319 R HN 0.420 nan 8.270 nan 0.000 0.430 320 I N 1.261 121.895 120.570 0.105 0.000 2.179 320 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 320 I C 1.928 178.122 176.117 0.128 0.000 1.088 320 I CA 1.146 62.544 61.300 0.163 0.000 1.357 320 I CB -0.413 37.678 38.000 0.151 0.000 1.051 320 I HN 0.251 nan 8.210 nan 0.000 0.409 321 N N 1.150 119.870 118.700 0.032 0.000 2.120 321 N HA -0.132 4.603 4.740 -0.007 0.000 0.188 321 N C 1.925 177.418 175.510 -0.029 0.000 1.024 321 N CA 1.665 54.694 53.050 -0.036 0.000 0.852 321 N CB -0.799 37.643 38.487 -0.075 0.000 1.003 321 N HN 0.435 nan 8.380 nan 0.000 0.424 322 G N 0.834 109.626 108.800 -0.015 0.000 2.450 322 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.220 322 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.220 322 G C 1.667 176.534 174.900 -0.055 0.000 1.130 322 G CA 0.785 45.870 45.100 -0.026 0.000 0.760 322 G HN 0.330 nan 8.290 nan 0.000 0.557 323 K N -1.186 119.162 120.400 -0.088 0.000 2.067 323 K HA 0.092 4.408 4.320 -0.007 0.000 0.203 323 K C 1.727 178.106 176.600 -0.369 0.000 1.048 323 K CA 0.559 56.692 56.287 -0.257 0.000 0.954 323 K CB 0.004 32.287 32.500 -0.361 0.000 0.737 323 K HN 0.389 nan 8.250 nan 0.000 0.444 324 Y N -0.128 120.142 120.300 -0.050 0.000 2.442 324 Y HA 0.282 4.827 4.550 -0.008 0.000 0.250 324 Y C 1.070 176.931 175.900 -0.065 0.000 1.113 324 Y CA -0.186 57.872 58.100 -0.070 0.000 1.273 324 Y CB 0.473 38.843 38.460 -0.151 0.000 1.138 324 Y HN 0.016 nan 8.280 nan 0.000 0.522 325 G N 0.507 109.309 108.800 0.004 0.000 2.636 325 G HA2 0.414 4.370 3.960 -0.007 0.000 0.246 325 G HA3 0.414 4.370 3.960 -0.007 0.000 0.246 325 G C -0.458 174.510 174.900 0.113 0.000 1.216 325 G CA -0.279 44.797 45.100 -0.040 0.000 0.854 325 G HN 0.215 nan 8.290 nan 0.000 0.572 326 Q N -0.650 119.258 119.800 0.179 0.000 2.528 326 Q HA 0.355 4.690 4.340 -0.007 0.000 0.289 326 Q C 1.251 177.338 176.000 0.145 0.000 1.091 326 Q CA -1.011 54.910 55.803 0.198 0.000 0.797 326 Q CB 2.225 31.144 28.738 0.301 0.000 1.466 326 Q HN 0.353 nan 8.270 nan 0.000 0.436 327 L N 0.012 121.305 121.223 0.116 0.000 2.129 327 L HA -0.153 4.182 4.340 -0.007 0.000 0.212 327 L C 1.386 178.321 176.870 0.108 0.000 1.087 327 L CA 1.743 56.636 54.840 0.089 0.000 0.757 327 L CB -0.195 41.907 42.059 0.072 0.000 0.896 327 L HN 0.887 nan 8.230 nan 0.000 0.434 328 G N -2.927 105.968 108.800 0.159 0.000 3.519 328 G HA2 0.060 4.015 3.960 -0.007 0.000 0.269 328 G HA3 0.060 4.015 3.960 -0.007 0.000 0.269 328 G C -0.906 174.172 174.900 0.296 0.000 1.028 328 G CA -0.291 44.916 45.100 0.179 0.000 0.809 328 G HN 0.205 nan 8.290 nan 0.000 0.521 329 W N 1.644 122.993 121.300 0.082 0.000 3.036 329 W HA 0.574 5.234 4.660 -0.001 0.000 0.337 329 W C -1.126 175.467 176.519 0.123 0.000 1.055 329 W CA -0.882 56.528 57.345 0.109 0.000 1.248 329 W CB 1.394 30.915 29.460 0.101 0.000 1.335 329 W HN -0.127 nan 8.180 nan 0.000 0.446 330 T N 8.503 122.887 114.554 -0.284 0.000 2.753 330 T HA 0.205 4.551 4.350 -0.007 0.000 0.297 330 T C -1.794 172.519 174.700 -0.646 0.000 0.981 330 T CA -1.043 60.825 62.100 -0.388 0.000 0.956 330 T CB 1.591 70.364 68.868 -0.159 0.000 0.936 330 T HN 0.184 nan 8.240 nan 0.000 0.463 331 P HA 0.035 nan 4.420 nan 0.000 0.217 331 P C 0.130 177.440 177.300 0.017 0.000 1.150 331 P CA 0.579 63.272 63.100 -0.679 0.000 0.832 331 P CB 0.407 31.743 31.700 -0.607 0.000 0.787 332 L N -1.170 120.054 121.223 0.001 0.000 2.376 332 L HA 0.430 4.765 4.340 -0.007 0.000 0.275 332 L C -1.296 175.592 176.870 0.030 0.000 0.987 332 L CA -1.061 53.756 54.840 -0.038 0.000 0.828 332 L CB 1.202 43.182 42.059 -0.132 0.000 1.249 332 L HN -0.221 nan 8.230 nan 0.000 0.409 333 Y N 4.583 124.726 120.300 -0.261 0.000 2.342 333 Y HA 0.303 4.849 4.550 -0.007 0.000 0.338 333 Y C -0.688 175.115 175.900 -0.162 0.000 0.965 333 Y CA -0.615 57.389 58.100 -0.160 0.000 1.159 333 Y CB 1.169 39.558 38.460 -0.119 0.000 1.157 333 Y HN 0.422 nan 8.280 nan 0.000 0.486 334 Y N 4.838 125.081 120.300 -0.094 0.000 2.328 334 Y HA 0.696 5.241 4.550 -0.007 0.000 0.337 334 Y C -1.765 174.141 175.900 0.011 0.000 0.966 334 Y CA -1.574 56.499 58.100 -0.046 0.000 1.136 334 Y CB 0.707 39.201 38.460 0.058 0.000 1.170 334 Y HN 0.498 nan 8.280 nan 0.000 0.470 335 L N 7.087 128.078 121.223 -0.386 0.000 2.349 335 L HA 0.396 4.731 4.340 -0.007 0.000 0.278 335 L C -0.116 176.496 176.870 -0.430 0.000 0.996 335 L CA -0.560 54.074 54.840 -0.344 0.000 0.825 335 L CB 1.678 43.737 42.059 -0.000 0.000 1.243 335 L HN 0.734 nan 8.230 nan 0.000 0.412 336 N N 4.014 122.422 118.700 -0.486 0.000 3.234 336 N HA 0.256 4.992 4.740 -0.007 0.000 0.272 336 N C -0.964 174.499 175.510 -0.078 0.000 1.254 336 N CA -0.160 52.725 53.050 -0.274 0.000 1.087 336 N CB 0.591 38.917 38.487 -0.268 0.000 1.356 336 N HN 0.701 nan 8.380 nan 0.000 0.511 337 Q N 0.632 120.453 119.800 0.034 0.000 2.435 337 Q HA 0.103 4.439 4.340 -0.007 0.000 0.282 337 Q C -1.494 174.609 176.000 0.171 0.000 1.020 337 Q CA -0.876 54.963 55.803 0.060 0.000 0.820 337 Q CB 2.029 30.773 28.738 0.011 0.000 1.436 337 Q HN 0.536 nan 8.270 nan 0.000 0.395 338 H N 1.207 120.258 119.070 -0.031 0.000 2.646 338 H HA 0.446 4.998 4.556 -0.007 0.000 0.325 338 H C -1.667 173.575 175.328 -0.143 0.000 1.075 338 H CA 0.269 56.314 56.048 -0.005 0.000 1.421 338 H CB 0.263 29.992 29.762 -0.055 0.000 1.461 338 H HN 0.311 nan 8.280 nan 0.000 0.525 339 F N 3.039 122.726 119.950 -0.438 0.000 2.520 339 F HA 0.179 4.702 4.527 -0.007 0.000 0.322 339 F C 0.164 175.720 175.800 -0.407 0.000 1.103 339 F CA -1.038 56.695 58.000 -0.445 0.000 0.926 339 F CB 1.328 40.231 39.000 -0.162 0.000 1.154 339 F HN 0.602 nan 8.300 nan 0.000 0.453 340 D N 2.523 122.785 120.400 -0.230 0.000 2.525 340 D HA -0.017 4.619 4.640 -0.007 0.000 0.235 340 D C 1.480 177.810 176.300 0.051 0.000 1.137 340 D CA 0.513 54.499 54.000 -0.022 0.000 0.868 340 D CB 0.814 41.598 40.800 -0.027 0.000 1.180 340 D HN 0.566 nan 8.370 nan 0.000 0.465 341 R N 3.035 123.584 120.500 0.082 0.000 2.113 341 R HA -0.206 4.130 4.340 -0.007 0.000 0.244 341 R C 1.843 178.164 176.300 0.036 0.000 1.142 341 R CA 1.668 57.811 56.100 0.071 0.000 0.953 341 R CB 0.060 30.414 30.300 0.088 0.000 0.860 341 R HN 0.520 nan 8.270 nan 0.000 0.438 342 K N 0.215 120.635 120.400 0.034 0.000 2.020 342 K HA -0.221 4.095 4.320 -0.007 0.000 0.212 342 K C 2.123 178.723 176.600 -0.001 0.000 1.050 342 K CA 1.642 57.943 56.287 0.023 0.000 0.929 342 K CB -0.417 32.096 32.500 0.022 0.000 0.714 342 K HN 0.108 nan 8.250 nan 0.000 0.443 343 L N 1.584 122.805 121.223 -0.004 0.000 2.046 343 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 343 L C 2.004 178.813 176.870 -0.102 0.000 1.077 343 L CA 1.440 56.269 54.840 -0.018 0.000 0.747 343 L CB -0.320 41.760 42.059 0.035 0.000 0.896 343 L HN 0.151 nan 8.230 nan 0.000 0.432 344 L N -1.491 119.650 121.223 -0.138 0.000 2.131 344 L HA -0.236 4.099 4.340 -0.007 0.000 0.210 344 L C 2.433 178.932 176.870 -0.619 0.000 1.092 344 L CA 0.856 55.468 54.840 -0.380 0.000 0.759 344 L CB -0.485 41.397 42.059 -0.296 0.000 0.903 344 L HN 0.330 nan 8.230 nan 0.000 0.435 345 M N -0.372 119.079 119.600 -0.248 0.000 2.159 345 M HA -0.201 4.275 4.480 -0.007 0.000 0.263 345 M C 2.134 178.420 176.300 -0.024 0.000 1.063 345 M CA 1.671 56.954 55.300 -0.028 0.000 1.110 345 M CB -0.895 31.748 32.600 0.072 0.000 1.374 345 M HN 0.131 nan 8.290 nan 0.000 0.411 346 K N -0.164 120.208 120.400 -0.047 0.000 2.103 346 K HA 0.026 4.342 4.320 -0.007 0.000 0.204 346 K C 1.975 178.607 176.600 0.052 0.000 1.052 346 K CA 0.922 57.243 56.287 0.056 0.000 0.945 346 K CB -0.130 32.428 32.500 0.096 0.000 0.722 346 K HN 0.274 nan 8.250 nan 0.000 0.443 347 I N 0.426 120.879 120.570 -0.196 0.000 2.226 347 I HA -0.262 3.904 4.170 -0.007 0.000 0.245 347 I C 1.837 177.780 176.117 -0.288 0.000 1.100 347 I CA 1.082 62.148 61.300 -0.390 0.000 1.374 347 I CB -0.358 37.131 38.000 -0.851 0.000 1.057 347 I HN -0.008 nan 8.210 nan 0.000 0.413 348 F N 1.183 121.029 119.950 -0.174 0.000 2.063 348 F HA -0.262 4.260 4.527 -0.008 0.000 0.298 348 F C 2.746 178.452 175.800 -0.156 0.000 1.109 348 F CA 1.564 59.574 58.000 0.017 0.000 1.212 348 F CB -1.153 37.893 39.000 0.076 0.000 0.973 348 F HN 0.001 nan 8.300 nan 0.000 0.480 349 R N -0.926 119.541 120.500 -0.055 0.000 2.105 349 R HA -0.201 4.134 4.340 -0.007 0.000 0.239 349 R C 1.849 177.872 176.300 -0.460 0.000 1.135 349 R CA 1.689 57.573 56.100 -0.359 0.000 0.967 349 R CB -0.480 29.502 30.300 -0.530 0.000 0.861 349 R HN 0.320 nan 8.270 nan 0.000 0.442 350 Y N -0.366 119.894 120.300 -0.066 0.000 2.466 350 Y HA 0.230 4.775 4.550 -0.008 0.000 0.272 350 Y C 0.383 176.261 175.900 -0.037 0.000 1.169 350 Y CA -0.282 57.779 58.100 -0.065 0.000 1.285 350 Y CB 0.690 39.097 38.460 -0.089 0.000 1.078 350 Y HN -0.112 nan 8.280 nan 0.000 0.523 351 S N 1.042 116.803 115.700 0.101 0.000 2.513 351 S HA 0.031 4.497 4.470 -0.007 0.000 0.276 351 S C 0.538 175.263 174.600 0.208 0.000 1.254 351 S CA -0.664 57.635 58.200 0.166 0.000 1.053 351 S CB 0.775 64.135 63.200 0.266 0.000 0.958 351 S HN 0.341 nan 8.310 nan 0.000 0.491 352 D N 1.286 121.776 120.400 0.151 0.000 2.224 352 D HA -0.007 4.629 4.640 -0.007 0.000 0.205 352 D C 0.141 176.540 176.300 0.165 0.000 0.965 352 D CA 1.065 55.139 54.000 0.124 0.000 0.852 352 D CB 0.284 41.125 40.800 0.068 0.000 0.947 352 D HN 0.232 nan 8.370 nan 0.000 0.494 353 V N 0.287 120.292 119.914 0.152 0.000 2.686 353 V HA 0.526 4.642 4.120 -0.007 0.000 0.306 353 V C 0.199 176.211 176.094 -0.137 0.000 1.065 353 V CA -1.117 61.206 62.300 0.039 0.000 0.894 353 V CB 2.066 33.873 31.823 -0.027 0.000 1.004 353 V HN 0.012 nan 8.190 nan 0.000 0.424 354 G N 3.868 112.300 108.800 -0.614 0.000 2.335 354 G HA2 0.609 4.565 3.960 -0.007 0.000 0.314 354 G HA3 0.609 4.565 3.960 -0.007 0.000 0.314 354 G C -0.934 173.670 174.900 -0.493 0.000 1.129 354 G CA -0.417 44.044 45.100 -1.065 0.000 0.912 354 G HN 0.615 nan 8.290 nan 0.000 0.443 355 L N 3.911 124.964 121.223 -0.284 0.000 2.277 355 L HA 0.485 4.821 4.340 -0.007 0.000 0.284 355 L C -0.791 175.996 176.870 -0.138 0.000 1.028 355 L CA -0.667 54.059 54.840 -0.189 0.000 0.835 355 L CB 1.531 43.481 42.059 -0.182 0.000 1.215 355 L HN 0.204 nan 8.230 nan 0.000 0.425 356 V N 3.269 123.111 119.914 -0.120 0.000 2.320 356 V HA 0.233 4.348 4.120 -0.007 0.000 0.268 356 V C 0.317 176.390 176.094 -0.035 0.000 1.021 356 V CA -0.349 61.911 62.300 -0.067 0.000 0.813 356 V CB 1.250 33.033 31.823 -0.067 0.000 1.054 356 V HN 0.825 nan 8.190 nan 0.000 0.444 357 T N 1.558 116.099 114.554 -0.022 0.000 3.532 357 T HA 0.350 4.696 4.350 -0.007 0.000 0.241 357 T C -2.310 172.395 174.700 0.008 0.000 1.238 357 T CA -1.628 60.467 62.100 -0.008 0.000 1.405 357 T CB 0.613 69.463 68.868 -0.030 0.000 0.971 357 T HN 0.390 nan 8.240 nan 0.000 0.640 358 P HA 0.168 nan 4.420 nan 0.000 0.270 358 P C 0.580 177.910 177.300 0.051 0.000 1.223 358 P CA -0.566 62.556 63.100 0.037 0.000 0.785 358 P CB 1.007 32.748 31.700 0.068 0.000 0.923 359 L N 0.759 121.977 121.223 -0.008 0.000 2.179 359 L HA 0.113 4.448 4.340 -0.007 0.000 0.208 359 L C 1.289 178.134 176.870 -0.043 0.000 1.096 359 L CA 1.571 56.356 54.840 -0.090 0.000 0.779 359 L CB -1.027 40.957 42.059 -0.125 0.000 0.922 359 L HN 0.492 nan 8.230 nan 0.000 0.443 360 R N -1.035 119.502 120.500 0.062 0.000 2.536 360 R HA 0.411 4.747 4.340 -0.007 0.000 0.269 360 R C -1.796 174.603 176.300 0.165 0.000 1.113 360 R CA -0.321 55.840 56.100 0.102 0.000 0.948 360 R CB 1.319 31.666 30.300 0.079 0.000 1.237 360 R HN -0.201 nan 8.270 nan 0.000 0.441 361 D N 1.856 122.340 120.400 0.140 0.000 2.966 361 D HA 0.253 4.889 4.640 -0.007 0.000 0.222 361 D C 0.832 177.204 176.300 0.119 0.000 1.292 361 D CA 0.018 54.107 54.000 0.148 0.000 0.907 361 D CB 2.000 42.885 40.800 0.141 0.000 1.621 361 D HN 0.581 nan 8.370 nan 0.000 0.557 362 G N 2.536 111.407 108.800 0.118 0.000 2.574 362 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.220 362 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.220 362 G C 0.999 175.998 174.900 0.166 0.000 1.173 362 G CA 2.065 47.248 45.100 0.139 0.000 0.772 362 G HN 0.468 nan 8.290 nan 0.000 0.585 363 M N -2.469 117.233 119.600 0.171 0.000 1.978 363 M HA 0.288 4.764 4.480 -0.007 0.000 0.183 363 M C -0.241 176.130 176.300 0.119 0.000 1.661 363 M CA 0.532 55.920 55.300 0.147 0.000 0.926 363 M CB 0.398 33.091 32.600 0.156 0.000 1.530 363 M HN 0.218 nan 8.290 nan 0.000 0.591 364 N N 1.278 120.056 118.700 0.129 0.000 2.498 364 N HA -0.117 4.619 4.740 -0.007 0.000 0.275 364 N C -0.198 175.361 175.510 0.082 0.000 1.306 364 N CA 0.533 53.647 53.050 0.108 0.000 0.648 364 N CB -0.937 37.602 38.487 0.088 0.000 0.918 364 N HN 0.554 nan 8.380 nan 0.000 0.520 365 L N 2.304 123.580 121.223 0.088 0.000 2.217 365 L HA -0.089 4.247 4.340 -0.007 0.000 0.211 365 L C 2.379 179.288 176.870 0.066 0.000 1.107 365 L CA 0.929 55.809 54.840 0.068 0.000 0.783 365 L CB -0.134 41.966 42.059 0.069 0.000 0.919 365 L HN 0.390 nan 8.230 nan 0.000 0.442 366 V N 0.513 120.477 119.914 0.083 0.000 2.324 366 V HA -0.377 3.738 4.120 -0.007 0.000 0.250 366 V C 2.836 178.895 176.094 -0.058 0.000 1.060 366 V CA 1.977 64.311 62.300 0.057 0.000 1.042 366 V CB -0.975 30.918 31.823 0.117 0.000 0.650 366 V HN 0.530 nan 8.190 nan 0.000 0.450 367 A N -0.270 122.539 122.820 -0.019 0.000 1.917 367 A HA -0.285 4.030 4.320 -0.007 0.000 0.219 367 A C 2.296 179.882 177.584 0.003 0.000 1.182 367 A CA 2.271 54.297 52.037 -0.018 0.000 0.633 367 A CB -0.423 18.579 19.000 0.004 0.000 0.819 367 A HN 0.611 nan 8.150 nan 0.000 0.448 368 K N -0.739 119.665 120.400 0.006 0.000 2.116 368 K HA -0.058 4.258 4.320 -0.007 0.000 0.203 368 K C 1.964 178.560 176.600 -0.005 0.000 1.052 368 K CA 1.231 57.523 56.287 0.009 0.000 0.952 368 K CB -0.129 32.381 32.500 0.017 0.000 0.729 368 K HN 0.599 nan 8.250 nan 0.000 0.446 369 E N 0.418 120.609 120.200 -0.015 0.000 2.051 369 E HA -0.226 4.119 4.350 -0.007 0.000 0.192 369 E C 1.844 178.349 176.600 -0.159 0.000 0.991 369 E CA 1.306 57.702 56.400 -0.006 0.000 0.799 369 E CB -0.207 29.565 29.700 0.120 0.000 0.748 369 E HN 0.293 nan 8.360 nan 0.000 0.449 370 Y N 0.911 120.870 120.300 -0.568 0.000 2.081 370 Y HA -0.286 4.259 4.550 -0.008 0.000 0.280 370 Y C 2.330 178.118 175.900 -0.187 0.000 1.163 370 Y CA 1.806 59.521 58.100 -0.642 0.000 1.135 370 Y CB -0.212 37.897 38.460 -0.586 0.000 0.970 370 Y HN 0.024 nan 8.280 nan 0.000 0.498 371 V N -0.040 119.838 119.914 -0.060 0.000 2.871 371 V HA 0.011 4.127 4.120 -0.007 0.000 0.256 371 V C 2.041 178.159 176.094 0.040 0.000 1.082 371 V CA 1.568 63.858 62.300 -0.017 0.000 1.105 371 V CB -0.947 30.932 31.823 0.094 0.000 0.713 371 V HN 0.459 nan 8.190 nan 0.000 0.473 372 A N 0.381 123.199 122.820 -0.003 0.000 2.015 372 A HA 0.233 4.549 4.320 -0.007 0.000 0.219 372 A C 2.377 179.971 177.584 0.016 0.000 1.163 372 A CA 1.661 53.712 52.037 0.024 0.000 0.646 372 A CB -0.767 18.246 19.000 0.022 0.000 0.806 372 A HN 1.021 nan 8.150 nan 0.000 0.448 373 A N -1.098 121.705 122.820 -0.027 0.000 2.119 373 A HA 0.101 4.417 4.320 -0.007 0.000 0.216 373 A C 1.040 178.535 177.584 -0.147 0.000 1.152 373 A CA 0.164 52.181 52.037 -0.034 0.000 0.708 373 A CB -0.153 18.895 19.000 0.081 0.000 0.805 373 A HN 0.467 nan 8.150 nan 0.000 0.460 374 Q N 1.182 120.847 119.800 -0.225 0.000 2.361 374 Q HA 0.064 4.400 4.340 -0.007 0.000 0.276 374 Q C -0.557 175.275 176.000 -0.279 0.000 1.022 374 Q CA -0.069 55.517 55.803 -0.362 0.000 0.898 374 Q CB 0.292 28.665 28.738 -0.607 0.000 1.246 374 Q HN 0.394 nan 8.270 nan 0.000 0.410 375 D N 3.697 123.916 120.400 -0.302 0.000 2.389 375 D HA 0.002 4.638 4.640 -0.007 0.000 0.263 375 D C -1.505 174.646 176.300 -0.248 0.000 1.255 375 D CA -1.576 52.291 54.000 -0.222 0.000 0.914 375 D CB 0.807 41.482 40.800 -0.210 0.000 1.116 375 D HN 0.193 nan 8.370 nan 0.000 0.502 376 P HA -0.102 nan 4.420 nan 0.000 0.225 376 P C 0.820 178.083 177.300 -0.063 0.000 1.148 376 P CA 0.687 63.749 63.100 -0.063 0.000 0.779 376 P CB 0.186 31.938 31.700 0.086 0.000 0.780 377 A N -0.630 122.148 122.820 -0.070 0.000 2.016 377 A HA -0.049 4.267 4.320 -0.007 0.000 0.217 377 A C 1.371 178.915 177.584 -0.068 0.000 1.162 377 A CA 1.066 53.072 52.037 -0.051 0.000 0.662 377 A CB -0.673 18.304 19.000 -0.038 0.000 0.812 377 A HN 0.194 nan 8.150 nan 0.000 0.450 378 N N -0.609 118.023 118.700 -0.113 0.000 2.700 378 N HA 0.233 4.969 4.740 -0.007 0.000 0.242 378 N C -3.403 172.004 175.510 -0.173 0.000 1.541 378 N CA -1.446 51.538 53.050 -0.109 0.000 0.764 378 N CB 1.134 39.577 38.487 -0.074 0.000 1.319 378 N HN 0.041 nan 8.380 nan 0.000 0.518 379 P HA 0.384 nan 4.420 nan 0.000 0.284 379 P C 0.602 177.796 177.300 -0.176 0.000 1.258 379 P CA -0.139 62.752 63.100 -0.348 0.000 0.824 379 P CB 1.126 32.435 31.700 -0.652 0.000 1.038 380 G N 0.522 109.232 108.800 -0.149 0.000 2.621 380 G HA2 0.442 4.397 3.960 -0.007 0.000 0.271 380 G HA3 0.442 4.397 3.960 -0.007 0.000 0.271 380 G C -0.779 174.216 174.900 0.159 0.000 1.236 380 G CA -0.507 44.628 45.100 0.059 0.000 0.958 380 G HN 0.372 nan 8.290 nan 0.000 0.512 381 V N 0.280 120.326 119.914 0.220 0.000 2.483 381 V HA 0.344 4.460 4.120 -0.007 0.000 0.295 381 V C -0.293 175.903 176.094 0.170 0.000 1.035 381 V CA -0.766 61.633 62.300 0.166 0.000 0.896 381 V CB 1.466 33.328 31.823 0.066 0.000 0.986 381 V HN 0.571 nan 8.190 nan 0.000 0.447 382 L N 6.212 127.523 121.223 0.147 0.000 2.260 382 L HA 0.514 4.849 4.340 -0.007 0.000 0.289 382 L C -0.262 176.583 176.870 -0.041 0.000 1.057 382 L CA 0.278 55.122 54.840 0.007 0.000 0.811 382 L CB 1.295 43.408 42.059 0.091 0.000 1.184 382 L HN 0.467 nan 8.230 nan 0.000 0.429 383 V N 6.807 126.659 119.914 -0.104 0.000 2.350 383 V HA 0.424 4.540 4.120 -0.007 0.000 0.276 383 V C -0.269 175.774 176.094 -0.085 0.000 1.028 383 V CA -0.502 61.747 62.300 -0.086 0.000 0.860 383 V CB 1.206 32.968 31.823 -0.101 0.000 0.990 383 V HN 0.641 nan 8.190 nan 0.000 0.453 384 L N 4.662 125.850 121.223 -0.058 0.000 2.385 384 L HA 0.620 4.956 4.340 -0.007 0.000 0.273 384 L C 0.226 177.070 176.870 -0.044 0.000 0.990 384 L CA 0.182 54.994 54.840 -0.047 0.000 0.821 384 L CB 2.230 44.270 42.059 -0.032 0.000 1.279 384 L HN 0.633 nan 8.230 nan 0.000 0.412 385 S N 2.386 118.071 115.700 -0.025 0.000 2.560 385 S HA 0.086 4.551 4.470 -0.007 0.000 0.284 385 S C 1.040 175.593 174.600 -0.079 0.000 1.327 385 S CA 0.388 58.577 58.200 -0.019 0.000 1.055 385 S CB 0.619 63.860 63.200 0.069 0.000 0.868 385 S HN 0.809 nan 8.310 nan 0.000 0.506 386 Q N 3.150 122.809 119.800 -0.235 0.000 2.436 386 Q HA -0.041 4.295 4.340 -0.007 0.000 0.209 386 Q C 0.447 176.219 176.000 -0.380 0.000 0.965 386 Q CA 1.283 56.876 55.803 -0.351 0.000 0.910 386 Q CB -0.330 28.098 28.738 -0.518 0.000 0.980 386 Q HN 0.803 nan 8.270 nan 0.000 0.491 387 F N 1.330 121.280 119.950 0.000 0.000 2.765 387 F HA 0.365 4.888 4.527 -0.007 0.000 0.302 387 F C 0.933 176.734 175.800 0.002 0.000 1.111 387 F CA -0.398 57.598 58.000 -0.008 0.000 1.359 387 F CB 0.151 39.150 39.000 -0.001 0.000 1.097 387 F HN 0.043 nan 8.300 nan 0.000 0.577 388 A N 0.243 123.136 122.820 0.120 0.000 2.328 388 A HA 0.546 4.862 4.320 -0.007 0.000 0.284 388 A C 1.707 179.336 177.584 0.076 0.000 1.160 388 A CA 0.154 52.249 52.037 0.096 0.000 0.818 388 A CB 0.337 19.377 19.000 0.066 0.000 1.087 388 A HN 0.397 nan 8.150 nan 0.000 0.504 389 G N 1.694 110.551 108.800 0.095 0.000 2.450 389 G HA2 -0.039 3.916 3.960 -0.007 0.000 0.220 389 G HA3 -0.039 3.916 3.960 -0.007 0.000 0.220 389 G C 1.424 176.374 174.900 0.083 0.000 1.130 389 G CA 1.306 46.465 45.100 0.098 0.000 0.760 389 G HN 1.232 nan 8.290 nan 0.000 0.557 390 A N 0.868 123.732 122.820 0.073 0.000 2.125 390 A HA 0.336 4.652 4.320 -0.007 0.000 0.219 390 A C 2.678 180.283 177.584 0.036 0.000 1.156 390 A CA 1.848 53.919 52.037 0.057 0.000 0.671 390 A CB -0.443 18.586 19.000 0.049 0.000 0.794 390 A HN 0.723 nan 8.150 nan 0.000 0.459 391 A N 0.339 123.173 122.820 0.023 0.000 2.067 391 A HA -0.138 4.178 4.320 -0.007 0.000 0.219 391 A C 1.811 179.395 177.584 -0.000 0.000 1.158 391 A CA 1.301 53.336 52.037 -0.002 0.000 0.661 391 A CB -0.513 18.468 19.000 -0.033 0.000 0.801 391 A HN 0.570 nan 8.150 nan 0.000 0.452 392 N N 0.539 119.249 118.700 0.017 0.000 2.223 392 N HA -0.178 4.558 4.740 -0.007 0.000 0.185 392 N C 1.682 177.207 175.510 0.024 0.000 1.016 392 N CA 1.731 54.793 53.050 0.022 0.000 0.863 392 N CB -0.182 38.330 38.487 0.042 0.000 0.983 392 N HN 0.905 nan 8.380 nan 0.000 0.429 393 E N 0.230 120.449 120.200 0.031 0.000 2.290 393 E HA 0.037 4.383 4.350 -0.007 0.000 0.197 393 E C 0.653 177.261 176.600 0.014 0.000 0.948 393 E CA 0.054 56.471 56.400 0.028 0.000 0.895 393 E CB -0.146 29.581 29.700 0.045 0.000 0.865 393 E HN 0.170 nan 8.360 nan 0.000 0.486 394 L N 2.891 124.121 121.223 0.012 0.000 2.796 394 L HA 0.209 4.545 4.340 -0.007 0.000 0.235 394 L C 0.898 177.767 176.870 -0.001 0.000 1.344 394 L CA -0.223 54.620 54.840 0.005 0.000 1.245 394 L CB 0.073 42.138 42.059 0.010 0.000 1.556 394 L HN 0.095 nan 8.230 nan 0.000 0.423 395 T N -1.191 113.361 114.554 -0.004 0.000 2.881 395 T HA -0.143 4.203 4.350 -0.007 0.000 0.270 395 T C 1.924 176.620 174.700 -0.008 0.000 1.068 395 T CA 1.428 63.523 62.100 -0.008 0.000 1.131 395 T CB 0.139 69.003 68.868 -0.007 0.000 0.871 395 T HN 0.378 nan 8.240 nan 0.000 0.479 396 S N 0.754 116.451 115.700 -0.004 0.000 2.607 396 S HA 0.391 4.856 4.470 -0.007 0.000 0.224 396 S C 1.014 175.620 174.600 0.009 0.000 0.969 396 S CA -0.194 58.007 58.200 0.001 0.000 0.927 396 S CB -0.178 63.022 63.200 0.001 0.000 0.772 396 S HN 0.603 nan 8.310 nan 0.000 0.533 397 A N 1.138 123.962 122.820 0.006 0.000 2.346 397 A HA 0.440 4.755 4.320 -0.007 0.000 0.252 397 A C -0.153 177.428 177.584 -0.004 0.000 1.089 397 A CA -0.324 51.718 52.037 0.009 0.000 0.797 397 A CB 0.057 19.058 19.000 0.002 0.000 1.047 397 A HN 0.244 nan 8.150 nan 0.000 0.494 398 L N 2.341 123.558 121.223 -0.009 0.000 2.407 398 L HA 0.174 4.510 4.340 -0.007 0.000 0.282 398 L C -0.134 176.716 176.870 -0.033 0.000 1.110 398 L CA 0.156 54.984 54.840 -0.021 0.000 0.863 398 L CB -0.158 41.886 42.059 -0.025 0.000 1.207 398 L HN 0.368 nan 8.230 nan 0.000 0.454 399 I N 5.242 125.790 120.570 -0.037 0.000 2.342 399 I HA 0.410 4.576 4.170 -0.007 0.000 0.291 399 I C 0.316 176.398 176.117 -0.059 0.000 1.010 399 I CA -0.385 60.883 61.300 -0.054 0.000 1.308 399 I CB 1.305 39.268 38.000 -0.062 0.000 1.400 399 I HN 0.289 nan 8.210 nan 0.000 0.488 400 V N 3.042 122.916 119.914 -0.067 0.000 3.040 400 V HA 0.560 4.675 4.120 -0.007 0.000 0.312 400 V C -0.442 175.615 176.094 -0.060 0.000 1.115 400 V CA -1.063 61.207 62.300 -0.051 0.000 0.998 400 V CB 2.151 33.956 31.823 -0.032 0.000 1.042 400 V HN 0.794 nan 8.190 nan 0.000 0.433 401 N N 3.037 121.732 118.700 -0.009 0.000 2.462 401 N HA 0.440 5.176 4.740 -0.007 0.000 0.242 401 N C -1.658 173.930 175.510 0.129 0.000 1.010 401 N CA -1.894 51.209 53.050 0.087 0.000 0.939 401 N CB 1.877 40.442 38.487 0.129 0.000 1.127 401 N HN 0.613 nan 8.380 nan 0.000 0.509 402 P HA -0.160 nan 4.420 nan 0.000 0.225 402 P C 0.294 177.532 177.300 -0.103 0.000 1.148 402 P CA 1.129 64.210 63.100 -0.032 0.000 0.779 402 P CB -0.050 31.586 31.700 -0.106 0.000 0.780 403 Y N -0.143 120.236 120.300 0.131 0.000 2.639 403 Y HA -0.027 4.519 4.550 -0.007 0.000 0.297 403 Y C 1.099 177.040 175.900 0.069 0.000 1.151 403 Y CA 0.554 58.703 58.100 0.082 0.000 1.335 403 Y CB -0.356 38.150 38.460 0.078 0.000 0.994 403 Y HN -0.048 nan 8.280 nan 0.000 0.548 404 D N 0.292 120.793 120.400 0.169 0.000 2.460 404 D HA 0.075 4.711 4.640 -0.007 0.000 0.268 404 D C 1.218 177.565 176.300 0.078 0.000 1.153 404 D CA -0.360 53.711 54.000 0.118 0.000 0.929 404 D CB 0.303 41.168 40.800 0.109 0.000 1.015 404 D HN 0.248 nan 8.370 nan 0.000 0.502 405 R N 1.642 122.184 120.500 0.071 0.000 2.127 405 R HA -0.144 4.192 4.340 -0.007 0.000 0.238 405 R C 0.170 176.507 176.300 0.061 0.000 1.134 405 R CA 0.985 57.118 56.100 0.056 0.000 0.975 405 R CB -0.114 30.221 30.300 0.060 0.000 0.865 405 R HN 0.135 nan 8.270 nan 0.000 0.447 406 D N 1.123 121.567 120.400 0.074 0.000 2.144 406 D HA -0.153 4.482 4.640 -0.007 0.000 0.200 406 D C 1.806 178.157 176.300 0.084 0.000 0.978 406 D CA 1.227 55.283 54.000 0.093 0.000 0.833 406 D CB -0.204 40.651 40.800 0.091 0.000 0.961 406 D HN 0.528 nan 8.370 nan 0.000 0.470 407 E N 0.687 120.925 120.200 0.063 0.000 2.077 407 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 407 E C 2.004 178.616 176.600 0.021 0.000 0.989 407 E CA 0.800 57.227 56.400 0.046 0.000 0.800 407 E CB 0.204 29.929 29.700 0.042 0.000 0.746 407 E HN 0.002 nan 8.360 nan 0.000 0.452 408 V N 1.453 121.375 119.914 0.015 0.000 2.343 408 V HA -0.273 3.843 4.120 -0.007 0.000 0.247 408 V C 2.545 178.615 176.094 -0.041 0.000 1.051 408 V CA 1.831 64.120 62.300 -0.017 0.000 1.036 408 V CB -0.916 30.896 31.823 -0.020 0.000 0.654 408 V HN 0.443 nan 8.190 nan 0.000 0.451 409 A N 0.147 122.957 122.820 -0.016 0.000 1.877 409 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 409 A C 2.445 179.926 177.584 -0.173 0.000 1.186 409 A CA 2.212 54.213 52.037 -0.059 0.000 0.620 409 A CB -0.861 18.169 19.000 0.051 0.000 0.822 409 A HN 0.585 nan 8.150 nan 0.000 0.443 410 A N -0.179 122.607 122.820 -0.057 0.000 1.933 410 A HA 0.139 4.454 4.320 -0.007 0.000 0.218 410 A C 2.506 180.035 177.584 -0.092 0.000 1.175 410 A CA 2.154 54.158 52.037 -0.055 0.000 0.628 410 A CB -1.024 18.025 19.000 0.082 0.000 0.814 410 A HN 1.089 nan 8.150 nan 0.000 0.444 411 A N -0.210 122.570 122.820 -0.066 0.000 1.883 411 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 411 A C 2.193 179.717 177.584 -0.100 0.000 1.186 411 A CA 1.560 53.558 52.037 -0.066 0.000 0.624 411 A CB -0.641 18.327 19.000 -0.053 0.000 0.822 411 A HN 0.479 nan 8.150 nan 0.000 0.444 412 L N -0.689 120.452 121.223 -0.136 0.000 2.012 412 L HA -0.239 4.096 4.340 -0.007 0.000 0.210 412 L C 2.476 179.220 176.870 -0.210 0.000 1.073 412 L CA 1.987 56.729 54.840 -0.164 0.000 0.748 412 L CB -0.627 41.333 42.059 -0.165 0.000 0.891 412 L HN 0.548 nan 8.230 nan 0.000 0.431 413 D N -0.075 120.145 120.400 -0.300 0.000 2.104 413 D HA -0.267 4.369 4.640 -0.007 0.000 0.194 413 D C 2.327 178.573 176.300 -0.091 0.000 0.994 413 D CA 1.356 55.202 54.000 -0.258 0.000 0.830 413 D CB 0.006 40.480 40.800 -0.544 0.000 0.959 413 D HN 0.053 nan 8.370 nan 0.000 0.452 414 R N -0.221 120.233 120.500 -0.078 0.000 2.081 414 R HA -0.104 4.232 4.340 -0.007 0.000 0.235 414 R C 2.140 178.427 176.300 -0.022 0.000 1.131 414 R CA 1.370 57.456 56.100 -0.024 0.000 0.960 414 R CB -0.341 29.949 30.300 -0.017 0.000 0.856 414 R HN 0.241 nan 8.270 nan 0.000 0.436 415 A N 0.915 123.708 122.820 -0.045 0.000 1.933 415 A HA -0.092 4.224 4.320 -0.007 0.000 0.218 415 A C 2.127 179.695 177.584 -0.026 0.000 1.175 415 A CA 1.044 53.062 52.037 -0.031 0.000 0.628 415 A CB -0.369 18.604 19.000 -0.045 0.000 0.814 415 A HN 0.351 nan 8.150 nan 0.000 0.444 416 L N -0.222 120.966 121.223 -0.058 0.000 2.291 416 L HA -0.060 4.275 4.340 -0.007 0.000 0.214 416 L C 2.274 179.153 176.870 0.016 0.000 1.120 416 L CA 1.491 56.297 54.840 -0.056 0.000 0.799 416 L CB -0.204 41.734 42.059 -0.201 0.000 0.925 416 L HN 0.613 nan 8.230 nan 0.000 0.446 417 T N -4.380 110.194 114.554 0.034 0.000 3.054 417 T HA 0.169 4.514 4.350 -0.007 0.000 0.255 417 T C 0.595 175.315 174.700 0.033 0.000 1.035 417 T CA -0.318 61.815 62.100 0.054 0.000 0.941 417 T CB 0.058 68.970 68.868 0.074 0.000 1.026 417 T HN 0.034 nan 8.240 nan 0.000 0.533 418 M N 3.885 123.499 119.600 0.022 0.000 2.238 418 M HA 0.306 4.782 4.480 -0.007 0.000 0.350 418 M C 0.478 176.789 176.300 0.018 0.000 1.321 418 M CA -0.362 54.950 55.300 0.019 0.000 1.097 418 M CB 0.643 33.253 32.600 0.017 0.000 1.713 418 M HN 0.410 nan 8.290 nan 0.000 0.455 419 S N 4.360 120.071 115.700 0.017 0.000 2.573 419 S HA 0.020 4.486 4.470 -0.007 0.000 0.277 419 S C 0.892 175.499 174.600 0.011 0.000 1.346 419 S CA -0.785 57.423 58.200 0.014 0.000 1.034 419 S CB 0.885 64.093 63.200 0.013 0.000 0.879 419 S HN 0.872 nan 8.310 nan 0.000 0.528 420 L N 2.991 124.219 121.223 0.008 0.000 2.013 420 L HA -0.080 4.255 4.340 -0.007 0.000 0.212 420 L C 2.665 179.539 176.870 0.007 0.000 1.073 420 L CA 2.618 57.460 54.840 0.003 0.000 0.753 420 L CB -1.680 40.379 42.059 -0.001 0.000 0.890 420 L HN 0.981 nan 8.230 nan 0.000 0.432 421 A N -0.984 121.841 122.820 0.009 0.000 1.873 421 A HA -0.320 3.996 4.320 -0.007 0.000 0.218 421 A C 2.366 179.959 177.584 0.016 0.000 1.193 421 A CA 2.138 54.182 52.037 0.011 0.000 0.629 421 A CB -0.847 18.159 19.000 0.010 0.000 0.826 421 A HN 0.644 nan 8.150 nan 0.000 0.447 422 E N -0.674 119.536 120.200 0.016 0.000 2.072 422 E HA -0.173 4.173 4.350 -0.007 0.000 0.191 422 E C 2.311 178.928 176.600 0.028 0.000 0.985 422 E CA 0.747 57.159 56.400 0.020 0.000 0.801 422 E CB -0.091 29.620 29.700 0.018 0.000 0.750 422 E HN 0.572 nan 8.360 nan 0.000 0.452 423 R N 0.172 120.688 120.500 0.026 0.000 2.105 423 R HA -0.157 4.179 4.340 -0.007 0.000 0.239 423 R C 2.315 178.646 176.300 0.050 0.000 1.135 423 R CA 1.198 57.317 56.100 0.032 0.000 0.967 423 R CB -0.200 30.107 30.300 0.012 0.000 0.861 423 R HN 0.270 nan 8.270 nan 0.000 0.442 424 I N 0.709 121.302 120.570 0.039 0.000 2.142 424 I HA -0.245 3.921 4.170 -0.007 0.000 0.240 424 I C 2.619 178.782 176.117 0.078 0.000 1.078 424 I CA 1.750 63.086 61.300 0.060 0.000 1.343 424 I CB -1.528 36.492 38.000 0.034 0.000 1.046 424 I HN 0.188 nan 8.210 nan 0.000 0.405 425 S N 0.963 116.691 115.700 0.047 0.000 2.383 425 S HA -0.136 4.330 4.470 -0.007 0.000 0.227 425 S C 2.132 176.751 174.600 0.032 0.000 1.026 425 S CA 0.661 58.880 58.200 0.032 0.000 0.981 425 S CB -0.448 62.763 63.200 0.019 0.000 0.818 425 S HN 0.372 nan 8.310 nan 0.000 0.472 426 R N 0.314 120.842 120.500 0.046 0.000 2.073 426 R HA -0.081 4.255 4.340 -0.007 0.000 0.234 426 R C 2.625 178.958 176.300 0.054 0.000 1.134 426 R CA 1.584 57.711 56.100 0.044 0.000 0.952 426 R CB -0.742 29.589 30.300 0.052 0.000 0.850 426 R HN 0.665 nan 8.270 nan 0.000 0.433 427 H N 0.622 119.690 119.070 -0.003 0.000 2.326 427 H HA -0.038 4.513 4.556 -0.007 0.000 0.301 427 H C 1.813 177.130 175.328 -0.017 0.000 1.081 427 H CA 1.718 57.758 56.048 -0.012 0.000 1.334 427 H CB 0.096 29.841 29.762 -0.028 0.000 1.385 427 H HN 0.224 nan 8.280 nan 0.000 0.504 428 A N 0.965 123.728 122.820 -0.094 0.000 1.940 428 A HA -0.201 4.115 4.320 -0.007 0.000 0.219 428 A C 2.406 179.907 177.584 -0.138 0.000 1.176 428 A CA 1.764 53.720 52.037 -0.136 0.000 0.631 428 A CB -0.641 18.353 19.000 -0.010 0.000 0.814 428 A HN 0.672 nan 8.150 nan 0.000 0.446 429 E N -0.757 119.392 120.200 -0.084 0.000 2.031 429 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 429 E C 2.105 178.655 176.600 -0.084 0.000 0.994 429 E CA 1.405 57.768 56.400 -0.063 0.000 0.800 429 E CB -0.191 29.491 29.700 -0.031 0.000 0.752 429 E HN 0.655 nan 8.360 nan 0.000 0.447 430 M N 0.170 119.710 119.600 -0.101 0.000 2.117 430 M HA -0.175 4.301 4.480 -0.007 0.000 0.262 430 M C 2.419 178.639 176.300 -0.134 0.000 1.065 430 M CA 0.919 56.164 55.300 -0.092 0.000 1.114 430 M CB -0.160 32.401 32.600 -0.064 0.000 1.361 430 M HN 0.211 nan 8.290 nan 0.000 0.408 431 L N 0.609 121.680 121.223 -0.253 0.000 2.056 431 L HA -0.204 4.132 4.340 -0.007 0.000 0.207 431 L C 1.845 178.635 176.870 -0.133 0.000 1.078 431 L CA 2.149 56.841 54.840 -0.247 0.000 0.749 431 L CB -0.653 41.144 42.059 -0.437 0.000 0.901 431 L HN 0.241 nan 8.230 nan 0.000 0.433 432 D N -1.075 119.255 120.400 -0.116 0.000 2.133 432 D HA -0.207 4.429 4.640 -0.007 0.000 0.195 432 D C 2.080 178.347 176.300 -0.054 0.000 0.997 432 D CA 1.722 55.680 54.000 -0.071 0.000 0.840 432 D CB -0.058 40.707 40.800 -0.058 0.000 0.947 432 D HN 0.219 nan 8.370 nan 0.000 0.452 433 V N 1.344 121.229 119.914 -0.049 0.000 2.295 433 V HA -0.233 3.883 4.120 -0.007 0.000 0.246 433 V C 2.545 178.629 176.094 -0.016 0.000 1.049 433 V CA 1.817 64.101 62.300 -0.028 0.000 1.024 433 V CB -0.761 31.051 31.823 -0.017 0.000 0.648 433 V HN 0.468 nan 8.190 nan 0.000 0.447 434 I N -1.782 118.774 120.570 -0.023 0.000 2.493 434 I HA -0.093 4.073 4.170 -0.007 0.000 0.254 434 I C 2.173 178.291 176.117 0.001 0.000 1.160 434 I CA 1.337 62.635 61.300 -0.004 0.000 1.445 434 I CB -0.591 37.403 38.000 -0.010 0.000 1.086 434 I HN 0.097 nan 8.210 nan 0.000 0.433 435 V N 1.599 121.503 119.914 -0.018 0.000 2.488 435 V HA -0.144 3.971 4.120 -0.007 0.000 0.246 435 V C 2.661 178.742 176.094 -0.022 0.000 1.046 435 V CA 1.670 63.963 62.300 -0.012 0.000 1.053 435 V CB -0.717 31.093 31.823 -0.022 0.000 0.679 435 V HN 0.391 nan 8.190 nan 0.000 0.458 436 K N 0.469 120.841 120.400 -0.047 0.000 2.025 436 K HA -0.109 4.207 4.320 -0.007 0.000 0.207 436 K C 1.147 177.650 176.600 -0.163 0.000 1.049 436 K CA 1.296 57.518 56.287 -0.107 0.000 0.933 436 K CB -0.209 32.231 32.500 -0.100 0.000 0.714 436 K HN 0.340 nan 8.250 nan 0.000 0.438 437 N N 2.273 120.949 118.700 -0.041 0.000 3.301 437 N HA -0.022 4.714 4.740 -0.007 0.000 0.289 437 N C -1.229 174.375 175.510 0.157 0.000 1.343 437 N CA -0.342 52.767 53.050 0.097 0.000 1.136 437 N CB -0.080 38.509 38.487 0.170 0.000 1.402 437 N HN 0.117 nan 8.380 nan 0.000 0.516 438 D N -0.218 120.275 120.400 0.155 0.000 2.433 438 D HA -0.024 4.612 4.640 -0.007 0.000 0.255 438 D C 1.447 177.877 176.300 0.217 0.000 1.226 438 D CA -0.616 53.471 54.000 0.146 0.000 1.015 438 D CB 0.549 41.412 40.800 0.105 0.000 1.091 438 D HN 0.115 nan 8.370 nan 0.000 0.527 439 I N 0.325 120.989 120.570 0.157 0.000 2.335 439 I HA -0.224 3.942 4.170 -0.007 0.000 0.251 439 I C 1.670 177.967 176.117 0.299 0.000 1.129 439 I CA 1.547 62.959 61.300 0.188 0.000 1.402 439 I CB -0.851 37.200 38.000 0.086 0.000 1.069 439 I HN 0.540 nan 8.210 nan 0.000 0.424 440 N N -0.442 118.396 118.700 0.230 0.000 2.106 440 N HA -0.285 4.450 4.740 -0.007 0.000 0.188 440 N C 2.153 177.807 175.510 0.240 0.000 1.029 440 N CA 1.740 54.915 53.050 0.209 0.000 0.848 440 N CB -0.315 38.264 38.487 0.154 0.000 1.007 440 N HN 0.530 nan 8.380 nan 0.000 0.423 441 H N -1.270 117.901 119.070 0.168 0.000 2.352 441 H HA -0.143 4.409 4.556 -0.007 0.000 0.299 441 H C 1.719 177.181 175.328 0.222 0.000 1.097 441 H CA 2.336 58.481 56.048 0.162 0.000 1.311 441 H CB -0.607 29.243 29.762 0.147 0.000 1.377 441 H HN 0.509 nan 8.280 nan 0.000 0.504 442 W N 1.780 123.138 121.300 0.097 0.000 2.332 442 W HA -0.267 4.389 4.660 -0.007 0.000 0.321 442 W C 2.622 179.162 176.519 0.035 0.000 1.219 442 W CA 2.420 59.805 57.345 0.068 0.000 1.277 442 W CB -0.487 29.021 29.460 0.080 0.000 1.161 442 W HN 0.509 nan 8.180 nan 0.000 0.476 443 Q N 0.148 120.012 119.800 0.106 0.000 2.084 443 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 443 Q C 1.805 177.686 176.000 -0.198 0.000 0.978 443 Q CA 2.360 58.087 55.803 -0.126 0.000 0.844 443 Q CB -1.146 27.727 28.738 0.224 0.000 0.898 443 Q HN 0.470 nan 8.270 nan 0.000 0.426 444 E N 0.024 120.172 120.200 -0.086 0.000 2.110 444 E HA -0.135 4.210 4.350 -0.007 0.000 0.193 444 E C 2.041 178.538 176.600 -0.171 0.000 0.988 444 E CA 1.195 57.534 56.400 -0.103 0.000 0.804 444 E CB -0.185 29.497 29.700 -0.031 0.000 0.745 444 E HN 0.463 nan 8.360 nan 0.000 0.458 445 C N 0.261 119.432 119.300 -0.216 0.000 2.446 445 C HA -0.126 4.330 4.460 -0.007 0.000 0.277 445 C C 2.391 177.316 174.990 -0.108 0.000 1.275 445 C CA 0.361 59.293 59.018 -0.144 0.000 1.727 445 C CB -0.933 26.735 27.740 -0.121 0.000 2.010 445 C HN 0.428 nan 8.230 nan 0.000 0.486 446 F N 1.292 120.909 119.950 -0.555 0.000 2.146 446 F HA -0.080 4.442 4.527 -0.007 0.000 0.298 446 F C 2.224 177.546 175.800 -0.796 0.000 1.096 446 F CA 1.578 58.949 58.000 -1.049 0.000 1.275 446 F CB -0.246 37.677 39.000 -1.796 0.000 1.008 446 F HN 0.071 nan 8.300 nan 0.000 0.480 447 I N -0.456 119.818 120.570 -0.493 0.000 2.142 447 I HA -0.305 3.860 4.170 -0.007 0.000 0.240 447 I C 2.721 178.663 176.117 -0.292 0.000 1.078 447 I CA 1.761 62.839 61.300 -0.371 0.000 1.343 447 I CB -1.588 36.277 38.000 -0.226 0.000 1.046 447 I HN 0.246 nan 8.210 nan 0.000 0.405 448 S N 0.769 116.337 115.700 -0.221 0.000 2.374 448 S HA -0.237 4.229 4.470 -0.007 0.000 0.227 448 S C 1.661 176.155 174.600 -0.177 0.000 1.037 448 S CA 2.001 60.106 58.200 -0.158 0.000 1.024 448 S CB -0.233 62.901 63.200 -0.110 0.000 0.861 448 S HN 0.365 nan 8.310 nan 0.000 0.456 449 D N 0.698 120.958 120.400 -0.233 0.000 2.117 449 D HA -0.027 4.609 4.640 -0.007 0.000 0.198 449 D C 1.867 177.992 176.300 -0.291 0.000 0.982 449 D CA 0.767 54.632 54.000 -0.225 0.000 0.828 449 D CB -0.523 40.168 40.800 -0.182 0.000 0.967 449 D HN 0.371 nan 8.370 nan 0.000 0.464 450 L N 1.123 122.074 121.223 -0.453 0.000 2.093 450 L HA -0.091 4.244 4.340 -0.007 0.000 0.208 450 L C 1.941 178.694 176.870 -0.195 0.000 1.085 450 L CA 1.705 56.316 54.840 -0.383 0.000 0.755 450 L CB -0.328 41.441 42.059 -0.483 0.000 0.904 450 L HN -0.168 nan 8.230 nan 0.000 0.435 451 K N -1.013 119.285 120.400 -0.171 0.000 2.097 451 K HA -0.166 4.150 4.320 -0.007 0.000 0.206 451 K C 2.105 178.659 176.600 -0.078 0.000 1.049 451 K CA 1.495 57.722 56.287 -0.101 0.000 0.933 451 K CB -0.073 32.373 32.500 -0.091 0.000 0.717 451 K HN 0.464 nan 8.250 nan 0.000 0.442 452 Q N 0.147 119.894 119.800 -0.089 0.000 2.291 452 Q HA -0.064 4.271 4.340 -0.007 0.000 0.206 452 Q C 0.104 176.073 176.000 -0.053 0.000 0.976 452 Q CA 0.514 56.277 55.803 -0.066 0.000 0.875 452 Q CB -0.031 28.664 28.738 -0.073 0.000 0.927 452 Q HN 0.333 nan 8.270 nan 0.000 0.450 453 I N 1.958 122.495 120.570 -0.056 0.000 2.556 453 I HA -0.041 4.125 4.170 -0.007 0.000 0.284 453 I C 0.175 176.282 176.117 -0.018 0.000 1.114 453 I CA -0.486 60.795 61.300 -0.031 0.000 1.418 453 I CB 0.835 38.823 38.000 -0.021 0.000 1.394 453 I HN -0.109 nan 8.210 nan 0.000 0.552 454 V N 6.229 126.138 119.914 -0.009 0.000 2.470 454 V HA 0.273 4.389 4.120 -0.007 0.000 0.276 454 V C -2.001 174.098 176.094 0.009 0.000 1.040 454 V CA -1.720 60.579 62.300 -0.003 0.000 1.008 454 V CB -0.297 31.524 31.823 -0.003 0.000 0.990 454 V HN 0.550 nan 8.190 nan 0.000 0.477 455 P HA 0.183 nan 4.420 nan 0.000 0.269 455 P C 0.251 177.563 177.300 0.019 0.000 1.215 455 P CA -0.330 62.780 63.100 0.017 0.000 0.780 455 P CB 0.527 32.233 31.700 0.011 0.000 0.898 456 R N 0.000 120.515 120.500 0.025 0.000 2.786 456 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 456 R CA 0.000 56.115 56.100 0.026 0.000 0.921 456 R CB 0.000 30.320 30.300 0.033 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535