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 2xib_1_D DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.602 176.600 0.004 0.000 1.382 35 E CA 0.000 56.405 56.400 0.008 0.000 0.976 35 E CB 0.000 29.705 29.700 0.008 0.000 0.812 36 I N 5.714 126.287 120.570 0.005 0.000 2.452 36 I HA 0.249 4.420 4.170 0.002 0.000 0.287 36 I C -1.894 174.220 176.117 -0.005 0.000 1.079 36 I CA -1.717 59.584 61.300 0.002 0.000 1.387 36 I CB 0.253 38.257 38.000 0.007 0.000 1.404 36 I HN 0.360 nan 8.210 nan 0.000 0.522 37 P HA 0.459 nan 4.420 nan 0.000 0.280 37 P C -0.986 176.291 177.300 -0.038 0.000 1.244 37 P CA -0.219 62.865 63.100 -0.026 0.000 0.784 37 P CB 0.966 32.649 31.700 -0.028 0.000 0.913 38 L N 2.372 123.560 121.223 -0.057 0.000 2.424 38 L HA 0.439 4.781 4.340 0.002 0.000 0.258 38 L C 1.156 177.929 176.870 -0.161 0.000 0.995 38 L CA -0.665 54.123 54.840 -0.088 0.000 0.821 38 L CB 2.435 44.468 42.059 -0.043 0.000 1.383 38 L HN 0.196 nan 8.230 nan 0.000 0.410 39 K N 0.547 120.750 120.400 -0.328 0.000 2.308 39 K HA 0.150 4.472 4.320 0.002 0.000 0.197 39 K C -0.212 176.073 176.600 -0.525 0.000 1.049 39 K CA 0.791 56.765 56.287 -0.523 0.000 0.991 39 K CB 0.428 32.442 32.500 -0.810 0.000 0.836 39 K HN 0.414 nan 8.250 nan 0.000 0.500 40 Y N 0.751 121.066 120.300 0.025 0.000 2.722 40 Y HA 0.354 4.906 4.550 0.002 0.000 0.314 40 Y C 0.771 176.658 175.900 -0.021 0.000 1.008 40 Y CA -1.040 57.065 58.100 0.008 0.000 1.294 40 Y CB 0.296 38.781 38.460 0.041 0.000 1.231 40 Y HN -0.070 nan 8.280 nan 0.000 0.558 41 G N 0.255 109.078 108.800 0.037 0.000 2.583 41 G HA2 0.585 4.546 3.960 0.002 0.000 0.280 41 G HA3 0.585 4.546 3.960 0.002 0.000 0.280 41 G C -0.251 174.641 174.900 -0.014 0.000 1.376 41 G CA -0.628 44.479 45.100 0.011 0.000 1.043 41 G HN 0.438 nan 8.290 nan 0.000 0.538 42 A N -0.952 121.851 122.820 -0.027 0.000 2.587 42 A HA 0.391 4.713 4.320 0.002 0.000 0.235 42 A C 1.487 179.049 177.584 -0.037 0.000 1.044 42 A CA 1.064 53.072 52.037 -0.048 0.000 0.754 42 A CB -0.155 18.823 19.000 -0.036 0.000 0.968 42 A HN 1.002 nan 8.150 nan 0.000 0.509 43 T N 1.503 116.026 114.554 -0.052 0.000 2.967 43 T HA 0.045 4.397 4.350 0.002 0.000 0.238 43 T C 0.825 175.509 174.700 -0.027 0.000 1.024 43 T CA 0.311 62.386 62.100 -0.042 0.000 1.234 43 T CB -0.652 68.178 68.868 -0.062 0.000 0.931 43 T HN 0.629 nan 8.240 nan 0.000 0.417 44 N N 2.382 121.065 118.700 -0.030 0.000 2.329 44 N HA 0.134 4.875 4.740 0.002 0.000 0.237 44 N C 0.728 176.247 175.510 0.015 0.000 1.258 44 N CA 0.080 53.128 53.050 -0.005 0.000 0.866 44 N CB 0.742 39.230 38.487 0.002 0.000 1.102 44 N HN 0.519 nan 8.380 nan 0.000 0.440 45 E N 0.916 121.136 120.200 0.032 0.000 2.726 45 E HA 0.230 4.582 4.350 0.002 0.000 0.329 45 E C 1.174 177.823 176.600 0.083 0.000 0.595 45 E CA 0.544 56.975 56.400 0.053 0.000 1.965 45 E CB -0.875 28.856 29.700 0.051 0.000 1.717 45 E HN 0.552 nan 8.360 nan 0.000 0.531 46 G N 0.051 108.908 108.800 0.096 0.000 2.803 46 G HA2 0.103 4.065 3.960 0.002 0.000 0.177 46 G HA3 0.103 4.065 3.960 0.002 0.000 0.177 46 G C -0.609 174.376 174.900 0.142 0.000 1.629 46 G CA -0.288 44.893 45.100 0.135 0.000 1.077 46 G HN 0.265 nan 8.290 nan 0.000 0.556 47 K N 0.816 121.305 120.400 0.149 0.000 2.276 47 K HA 0.234 4.556 4.320 0.002 0.000 0.283 47 K C 0.191 176.848 176.600 0.095 0.000 1.044 47 K CA -0.085 56.288 56.287 0.143 0.000 0.944 47 K CB 1.122 33.717 32.500 0.157 0.000 1.012 47 K HN 0.231 nan 8.250 nan 0.000 0.472 48 R N 2.204 122.748 120.500 0.073 0.000 2.537 48 R HA -0.095 4.246 4.340 0.002 0.000 0.281 48 R C 0.519 176.849 176.300 0.051 0.000 0.988 48 R CA 0.485 56.612 56.100 0.044 0.000 1.077 48 R CB 0.362 30.672 30.300 0.017 0.000 0.932 48 R HN 0.505 nan 8.270 nan 0.000 0.409 49 Q N 1.881 121.708 119.800 0.044 0.000 2.135 49 Q HA 0.022 4.363 4.340 0.002 0.000 0.222 49 Q C -0.439 175.583 176.000 0.036 0.000 0.808 49 Q CA 0.071 55.902 55.803 0.047 0.000 1.049 49 Q CB 0.546 29.315 28.738 0.052 0.000 1.168 49 Q HN 0.713 nan 8.270 nan 0.000 0.483 50 D N -0.148 120.268 120.400 0.026 0.000 2.368 50 D HA 0.028 4.670 4.640 0.002 0.000 0.240 50 D C -1.848 174.466 176.300 0.024 0.000 1.169 50 D CA -1.332 52.680 54.000 0.020 0.000 0.906 50 D CB 1.535 42.342 40.800 0.011 0.000 1.187 50 D HN -0.183 nan 8.370 nan 0.000 0.435 51 P HA -0.142 nan 4.420 nan 0.000 0.218 51 P C 1.323 178.639 177.300 0.028 0.000 1.148 51 P CA 2.028 65.143 63.100 0.025 0.000 0.822 51 P CB -0.009 31.703 31.700 0.020 0.000 0.784 52 A N -1.074 121.759 122.820 0.021 0.000 1.902 52 A HA -0.218 4.104 4.320 0.002 0.000 0.217 52 A C 2.239 179.847 177.584 0.039 0.000 1.181 52 A CA 2.106 54.157 52.037 0.023 0.000 0.623 52 A CB -1.401 17.604 19.000 0.007 0.000 0.818 52 A HN 0.107 nan 8.150 nan 0.000 0.443 53 M N -0.257 119.356 119.600 0.022 0.000 2.132 53 M HA -0.124 4.357 4.480 0.002 0.000 0.263 53 M C 2.130 178.482 176.300 0.086 0.000 1.065 53 M CA 1.670 56.983 55.300 0.022 0.000 1.122 53 M CB -0.579 32.015 32.600 -0.010 0.000 1.365 53 M HN 0.520 nan 8.290 nan 0.000 0.411 54 Q N -0.640 119.200 119.800 0.067 0.000 2.181 54 Q HA -0.255 4.086 4.340 0.002 0.000 0.205 54 Q C 2.007 178.050 176.000 0.071 0.000 0.980 54 Q CA 1.620 57.466 55.803 0.072 0.000 0.862 54 Q CB -0.264 28.508 28.738 0.055 0.000 0.905 54 Q HN 0.307 nan 8.270 nan 0.000 0.429 55 K N 0.800 121.238 120.400 0.064 0.000 2.031 55 K HA -0.135 4.187 4.320 0.002 0.000 0.205 55 K C 1.548 178.165 176.600 0.029 0.000 1.049 55 K CA 1.079 57.391 56.287 0.041 0.000 0.939 55 K CB -0.628 31.890 32.500 0.030 0.000 0.717 55 K HN 0.148 nan 8.250 nan 0.000 0.438 56 F N 1.460 121.342 119.950 -0.114 0.000 2.087 56 F HA -0.271 4.258 4.527 0.003 0.000 0.299 56 F C 2.435 178.114 175.800 -0.202 0.000 1.100 56 F CA 2.302 60.175 58.000 -0.210 0.000 1.226 56 F CB -0.201 38.671 39.000 -0.213 0.000 0.983 56 F HN 0.063 nan 8.300 nan 0.000 0.479 57 R N 0.217 120.828 120.500 0.185 0.000 2.066 57 R HA -0.156 4.185 4.340 0.002 0.000 0.232 57 R C 1.885 178.203 176.300 0.031 0.000 1.131 57 R CA 2.016 58.183 56.100 0.113 0.000 0.955 57 R CB -0.528 29.857 30.300 0.143 0.000 0.851 57 R HN 0.243 nan 8.270 nan 0.000 0.432 58 D N 0.438 120.862 120.400 0.041 0.000 2.178 58 D HA -0.121 4.521 4.640 0.002 0.000 0.202 58 D C 1.483 177.825 176.300 0.070 0.000 0.974 58 D CA 0.757 54.792 54.000 0.059 0.000 0.841 58 D CB -0.390 40.442 40.800 0.054 0.000 0.953 58 D HN 0.239 nan 8.370 nan 0.000 0.478 59 N N 0.783 119.487 118.700 0.006 0.000 2.037 59 N HA -0.191 4.550 4.740 0.002 0.000 0.196 59 N C 1.176 176.799 175.510 0.189 0.000 1.034 59 N CA 1.034 54.116 53.050 0.052 0.000 0.861 59 N CB 0.034 38.472 38.487 -0.081 0.000 1.039 59 N HN 0.058 nan 8.380 nan 0.000 0.427 60 R N -1.712 118.846 120.500 0.098 0.000 1.732 60 R HA -0.226 4.116 4.340 0.002 0.000 0.091 60 R C 0.209 176.585 176.300 0.128 0.000 0.933 60 R CA 1.216 57.368 56.100 0.088 0.000 1.938 60 R CB -1.831 28.513 30.300 0.073 0.000 0.530 60 R HN 0.382 nan 8.270 nan 0.000 0.704 61 L N 1.229 122.552 121.223 0.167 0.000 2.282 61 L HA 0.693 5.034 4.340 0.002 0.000 0.288 61 L C 0.436 177.206 176.870 -0.166 0.000 1.033 61 L CA 0.476 55.336 54.840 0.033 0.000 0.807 61 L CB 1.490 43.594 42.059 0.076 0.000 1.209 61 L HN 0.395 nan 8.230 nan 0.000 0.423 62 G N 3.051 111.538 108.800 -0.521 0.000 2.730 62 G HA2 0.856 4.817 3.960 0.002 0.000 0.289 62 G HA3 0.856 4.817 3.960 0.002 0.000 0.289 62 G C -1.846 172.743 174.900 -0.519 0.000 1.341 62 G CA -0.291 44.137 45.100 -1.120 0.000 0.932 62 G HN 0.940 nan 8.290 nan 0.000 0.481 63 A N -0.699 121.839 122.820 -0.470 0.000 2.380 63 A HA 0.827 5.148 4.320 0.002 0.000 0.315 63 A C -1.751 175.802 177.584 -0.052 0.000 1.101 63 A CA -0.668 51.323 52.037 -0.077 0.000 0.771 63 A CB 1.431 20.418 19.000 -0.021 0.000 1.287 63 A HN 0.659 nan 8.150 nan 0.000 0.436 64 F N 1.543 121.580 119.950 0.146 0.000 2.495 64 F HA 0.596 5.124 4.527 0.002 0.000 0.327 64 F C -0.469 175.525 175.800 0.325 0.000 1.103 64 F CA -0.799 57.316 58.000 0.190 0.000 0.949 64 F CB 1.453 40.636 39.000 0.306 0.000 1.142 64 F HN 0.299 nan 8.300 nan 0.000 0.457 65 I N 4.818 125.757 120.570 0.616 0.000 2.382 65 I HA 0.179 4.351 4.170 0.002 0.000 0.286 65 I C -0.925 175.479 176.117 0.479 0.000 1.002 65 I CA -0.613 61.014 61.300 0.544 0.000 1.135 65 I CB 1.309 39.596 38.000 0.479 0.000 1.288 65 I HN 0.557 nan 8.210 nan 0.000 0.448 66 H N 5.661 125.002 119.070 0.450 0.000 2.661 66 H HA 0.293 4.851 4.556 0.002 0.000 0.290 66 H C -1.183 174.532 175.328 0.646 0.000 1.082 66 H CA 0.012 56.290 56.048 0.383 0.000 1.234 66 H CB 0.717 30.603 29.762 0.206 0.000 1.387 66 H HN 0.473 nan 8.280 nan 0.000 0.476 67 W N 3.583 125.130 121.300 0.411 0.000 2.715 67 W HA 0.595 5.257 4.660 0.003 0.000 0.331 67 W C -0.456 176.098 176.519 0.059 0.000 1.031 67 W CA -0.725 56.825 57.345 0.342 0.000 1.237 67 W CB 1.573 31.271 29.460 0.397 0.000 1.378 67 W HN 0.675 nan 8.180 nan 0.000 0.454 68 G N 2.846 111.348 108.800 -0.498 0.000 2.554 68 G HA2 0.226 4.188 3.960 0.002 0.000 0.306 68 G HA3 0.226 4.188 3.960 0.002 0.000 0.306 68 G C -0.162 174.118 174.900 -1.033 0.000 1.320 68 G CA -0.772 43.770 45.100 -0.929 0.000 0.800 68 G HN 0.380 nan 8.290 nan 0.000 0.481 69 L N 0.007 120.702 121.223 -0.879 0.000 2.191 69 L HA -0.085 4.257 4.340 0.002 0.000 0.212 69 L C 2.752 179.430 176.870 -0.320 0.000 1.103 69 L CA 1.492 55.928 54.840 -0.673 0.000 0.769 69 L CB -0.665 40.895 42.059 -0.831 0.000 0.908 69 L HN 0.717 nan 8.230 nan 0.000 0.438 70 Y N -0.656 119.770 120.300 0.210 0.000 2.365 70 Y HA -0.151 4.400 4.550 0.002 0.000 0.287 70 Y C 2.436 178.542 175.900 0.343 0.000 1.162 70 Y CA 0.526 58.877 58.100 0.418 0.000 1.260 70 Y CB -1.397 37.350 38.460 0.478 0.000 0.976 70 Y HN 0.065 nan 8.280 nan 0.000 0.548 71 A N 0.899 123.945 122.820 0.378 0.000 2.067 71 A HA -0.034 4.288 4.320 0.002 0.000 0.219 71 A C 2.155 179.893 177.584 0.258 0.000 1.158 71 A CA 1.487 53.789 52.037 0.443 0.000 0.661 71 A CB -0.991 18.280 19.000 0.451 0.000 0.801 71 A HN 0.594 nan 8.150 nan 0.000 0.452 72 I N 0.359 121.016 120.570 0.146 0.000 2.162 72 I HA -0.100 4.071 4.170 0.002 0.000 0.238 72 I C -0.080 176.112 176.117 0.124 0.000 1.076 72 I CA 1.117 62.452 61.300 0.059 0.000 1.353 72 I CB -1.092 36.888 38.000 -0.034 0.000 1.063 72 I HN 0.240 nan 8.210 nan 0.000 0.408 73 P HA -0.050 nan 4.420 nan 0.000 0.217 73 P C 0.997 178.470 177.300 0.289 0.000 1.151 73 P CA 1.533 64.799 63.100 0.277 0.000 0.828 73 P CB -0.087 31.913 31.700 0.499 0.000 0.788 74 G N -0.271 108.739 108.800 0.350 0.000 2.314 74 G HA2 -0.056 3.905 3.960 0.002 0.000 0.292 74 G HA3 -0.056 3.905 3.960 0.002 0.000 0.292 74 G C 0.898 175.796 174.900 -0.004 0.000 1.059 74 G CA 0.426 45.719 45.100 0.321 0.000 0.982 74 G HN 0.656 nan 8.290 nan 0.000 0.505 75 G N -1.109 107.752 108.800 0.102 0.000 2.234 75 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 75 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 75 G C 0.290 175.342 174.900 0.254 0.000 0.987 75 G CA 1.365 46.477 45.100 0.021 0.000 0.625 75 G HN 1.529 nan 8.290 nan 0.000 0.532 76 E N -0.350 120.010 120.200 0.268 0.000 2.191 76 E HA 0.520 4.871 4.350 0.002 0.000 0.278 76 E C -0.916 175.981 176.600 0.495 0.000 0.972 76 E CA -1.274 55.345 56.400 0.364 0.000 0.804 76 E CB 0.731 30.564 29.700 0.222 0.000 1.110 76 E HN 0.296 nan 8.360 nan 0.000 0.394 77 W N 6.296 127.777 121.300 0.301 0.000 2.835 77 W HA 0.230 4.891 4.660 0.002 0.000 0.326 77 W C -0.987 175.675 176.519 0.238 0.000 1.024 77 W CA -0.529 56.963 57.345 0.244 0.000 1.267 77 W CB 0.467 30.054 29.460 0.212 0.000 1.267 77 W HN 0.904 nan 8.180 nan 0.000 0.412 78 N N 4.236 122.831 118.700 -0.175 0.000 2.699 78 N HA -0.215 4.527 4.740 0.002 0.000 0.257 78 N C 0.963 176.506 175.510 0.055 0.000 1.077 78 N CA 1.383 54.368 53.050 -0.109 0.000 0.702 78 N CB -0.840 37.607 38.487 -0.066 0.000 0.886 78 N HN 1.018 nan 8.380 nan 0.000 0.549 79 G N 0.524 109.352 108.800 0.047 0.000 2.609 79 G HA2 -0.397 3.564 3.960 0.002 0.000 0.235 79 G HA3 -0.397 3.564 3.960 0.002 0.000 0.235 79 G C 0.222 175.186 174.900 0.106 0.000 1.177 79 G CA 0.872 46.012 45.100 0.066 0.000 0.707 79 G HN 0.529 nan 8.290 nan 0.000 0.513 80 K N 1.048 121.544 120.400 0.160 0.000 2.349 80 K HA 0.501 4.822 4.320 0.002 0.000 0.289 80 K C -0.076 176.646 176.600 0.204 0.000 1.064 80 K CA -0.275 56.083 56.287 0.118 0.000 0.947 80 K CB 1.087 33.663 32.500 0.127 0.000 1.007 80 K HN 0.098 nan 8.250 nan 0.000 0.478 81 V N 5.910 125.880 119.914 0.094 0.000 2.407 81 V HA 0.214 4.336 4.120 0.002 0.000 0.278 81 V C -0.757 175.427 176.094 0.149 0.000 1.037 81 V CA -0.558 61.872 62.300 0.217 0.000 0.900 81 V CB 0.526 32.458 31.823 0.182 0.000 0.983 81 V HN 0.582 nan 8.190 nan 0.000 0.459 82 Y N 2.357 122.810 120.300 0.254 0.000 2.360 82 Y HA 0.486 5.037 4.550 0.002 0.000 0.337 82 Y C 1.360 177.426 175.900 0.277 0.000 1.039 82 Y CA -0.412 57.820 58.100 0.220 0.000 1.109 82 Y CB 1.856 40.484 38.460 0.280 0.000 1.201 82 Y HN 0.671 nan 8.280 nan 0.000 0.458 83 G N 1.727 110.635 108.800 0.180 0.000 2.777 83 G HA2 0.111 4.072 3.960 0.002 0.000 0.211 83 G HA3 0.111 4.072 3.960 0.002 0.000 0.211 83 G C 0.827 175.716 174.900 -0.018 0.000 1.149 83 G CA 0.320 45.450 45.100 0.051 0.000 0.785 83 G HN 0.872 nan 8.290 nan 0.000 0.536 84 G N -0.017 108.719 108.800 -0.107 0.000 2.712 84 G HA2 0.439 4.400 3.960 0.002 0.000 0.258 84 G HA3 0.439 4.400 3.960 0.002 0.000 0.258 84 G C 0.435 175.576 174.900 0.401 0.000 1.241 84 G CA 0.133 45.148 45.100 -0.141 0.000 0.923 84 G HN 0.578 nan 8.290 nan 0.000 0.548 85 A N -0.352 122.826 122.820 0.598 0.000 2.515 85 A HA 0.495 4.816 4.320 0.002 0.000 0.263 85 A C 1.758 179.767 177.584 0.707 0.000 1.096 85 A CA 0.704 53.092 52.037 0.584 0.000 0.769 85 A CB -0.013 19.334 19.000 0.579 0.000 1.040 85 A HN 1.668 nan 8.150 nan 0.000 0.505 86 A N 2.688 125.847 122.820 0.564 0.000 1.948 86 A HA -0.185 4.136 4.320 0.002 0.000 0.220 86 A C 1.914 179.690 177.584 0.320 0.000 1.177 86 A CA 1.819 54.148 52.037 0.487 0.000 0.636 86 A CB -0.330 18.938 19.000 0.448 0.000 0.815 86 A HN 0.950 nan 8.150 nan 0.000 0.449 87 E N -1.427 118.831 120.200 0.096 0.000 2.472 87 E HA -0.193 4.159 4.350 0.002 0.000 0.200 87 E C 0.672 177.224 176.600 -0.080 0.000 1.046 87 E CA 0.665 56.850 56.400 -0.358 0.000 0.871 87 E CB -0.414 28.622 29.700 -1.106 0.000 0.806 87 E HN 0.817 nan 8.360 nan 0.000 0.533 88 W N 0.635 121.890 121.300 -0.075 0.000 3.102 88 W HA 0.272 4.933 4.660 0.002 0.000 0.401 88 W C 1.398 177.381 176.519 -0.893 0.000 1.070 88 W CA -0.673 56.433 57.345 -0.398 0.000 1.921 88 W CB 0.112 29.193 29.460 -0.632 0.000 1.118 88 W HN 0.049 nan 8.180 nan 0.000 0.647 89 L N 1.683 122.731 121.223 -0.293 0.000 2.043 89 L HA -0.246 4.095 4.340 0.002 0.000 0.212 89 L C 2.552 179.003 176.870 -0.699 0.000 1.075 89 L CA 1.989 56.642 54.840 -0.312 0.000 0.752 89 L CB -0.744 41.352 42.059 0.063 0.000 0.891 89 L HN 0.018 nan 8.230 nan 0.000 0.432 90 K N -1.367 118.377 120.400 -1.093 0.000 2.089 90 K HA -0.241 4.080 4.320 0.002 0.000 0.210 90 K C 2.309 178.392 176.600 -0.862 0.000 1.048 90 K CA 1.878 57.447 56.287 -1.197 0.000 0.926 90 K CB -0.288 31.279 32.500 -1.555 0.000 0.714 90 K HN 0.428 nan 8.250 nan 0.000 0.448 91 S N -0.486 114.696 115.700 -0.862 0.000 2.371 91 S HA -0.083 4.388 4.470 0.002 0.000 0.224 91 S C 1.621 176.057 174.600 -0.273 0.000 1.029 91 S CA 0.925 58.755 58.200 -0.617 0.000 0.978 91 S CB -0.254 62.634 63.200 -0.520 0.000 0.833 91 S HN 0.514 nan 8.310 nan 0.000 0.466 92 W N 1.279 122.472 121.300 -0.178 0.000 2.380 92 W HA 0.094 4.755 4.660 0.002 0.000 0.317 92 W C 2.584 178.953 176.519 -0.251 0.000 1.196 92 W CA 0.302 57.554 57.345 -0.154 0.000 1.307 92 W CB -0.470 28.885 29.460 -0.175 0.000 1.157 92 W HN 0.280 nan 8.180 nan 0.000 0.483 93 A N 0.140 122.748 122.820 -0.354 0.000 2.235 93 A HA 0.039 4.360 4.320 0.002 0.000 0.208 93 A C 0.881 178.374 177.584 -0.152 0.000 1.172 93 A CA 0.435 52.313 52.037 -0.263 0.000 0.786 93 A CB -0.485 18.248 19.000 -0.444 0.000 0.804 93 A HN 0.146 nan 8.150 nan 0.000 0.479 94 K N -0.713 119.571 120.400 -0.194 0.000 3.148 94 K HA -0.131 4.191 4.320 0.002 0.000 0.267 94 K C -0.328 176.156 176.600 -0.194 0.000 0.996 94 K CA 0.702 56.887 56.287 -0.170 0.000 0.737 94 K CB -2.612 29.861 32.500 -0.045 0.000 1.308 94 K HN 0.309 nan 8.250 nan 0.000 0.470 95 V N 1.480 121.185 119.914 -0.349 0.000 2.583 95 V HA 0.193 4.314 4.120 0.002 0.000 0.287 95 V C -1.523 174.447 176.094 -0.207 0.000 1.051 95 V CA -1.306 60.819 62.300 -0.292 0.000 1.010 95 V CB 1.052 32.549 31.823 -0.543 0.000 0.988 95 V HN 0.154 nan 8.190 nan 0.000 0.478 96 P HA 0.275 nan 4.420 nan 0.000 0.277 96 P C 0.588 177.877 177.300 -0.019 0.000 1.240 96 P CA -0.255 62.813 63.100 -0.053 0.000 0.798 96 P CB 0.927 32.631 31.700 0.006 0.000 0.979 97 A N 2.588 125.385 122.820 -0.039 0.000 1.881 97 A HA -0.301 4.021 4.320 0.002 0.000 0.219 97 A C 1.669 179.276 177.584 0.039 0.000 1.215 97 A CA 2.575 54.608 52.037 -0.006 0.000 0.648 97 A CB -1.692 17.295 19.000 -0.022 0.000 0.832 97 A HN 0.545 nan 8.150 nan 0.000 0.455 98 D N -1.010 119.416 120.400 0.043 0.000 2.104 98 D HA -0.160 4.482 4.640 0.002 0.000 0.194 98 D C 1.936 178.291 176.300 0.092 0.000 0.994 98 D CA 1.580 55.620 54.000 0.066 0.000 0.830 98 D CB -0.414 40.430 40.800 0.074 0.000 0.959 98 D HN 0.769 nan 8.370 nan 0.000 0.452 99 E N -0.428 119.844 120.200 0.120 0.000 2.106 99 E HA -0.158 4.194 4.350 0.002 0.000 0.192 99 E C 1.953 178.681 176.600 0.214 0.000 0.984 99 E CA 0.563 57.066 56.400 0.172 0.000 0.806 99 E CB -0.150 29.686 29.700 0.225 0.000 0.750 99 E HN 0.446 nan 8.360 nan 0.000 0.458 100 W N 1.322 122.614 121.300 -0.012 0.000 2.333 100 W HA -0.216 4.446 4.660 0.002 0.000 0.316 100 W C 1.612 178.103 176.519 -0.046 0.000 1.215 100 W CA 1.075 58.379 57.345 -0.068 0.000 1.278 100 W CB -0.337 29.014 29.460 -0.181 0.000 1.154 100 W HN 0.111 nan 8.180 nan 0.000 0.486 101 L N 1.093 122.301 121.223 -0.025 0.000 2.353 101 L HA -0.197 4.144 4.340 0.002 0.000 0.220 101 L C 2.396 179.189 176.870 -0.128 0.000 1.133 101 L CA 1.109 55.855 54.840 -0.157 0.000 0.798 101 L CB -0.654 41.282 42.059 -0.203 0.000 0.922 101 L HN -0.102 nan 8.230 nan 0.000 0.445 102 K N 0.119 120.483 120.400 -0.060 0.000 2.442 102 K HA -0.118 4.203 4.320 0.002 0.000 0.198 102 K C 1.942 178.475 176.600 -0.111 0.000 1.044 102 K CA 0.787 57.051 56.287 -0.039 0.000 0.948 102 K CB -0.131 32.379 32.500 0.016 0.000 0.762 102 K HN 0.357 nan 8.250 nan 0.000 0.472 103 L N 0.497 121.580 121.223 -0.234 0.000 2.127 103 L HA -0.203 4.139 4.340 0.002 0.000 0.211 103 L C 2.363 179.070 176.870 -0.271 0.000 1.089 103 L CA 1.047 55.709 54.840 -0.295 0.000 0.757 103 L CB -0.442 41.293 42.059 -0.541 0.000 0.899 103 L HN 0.255 nan 8.230 nan 0.000 0.434 104 M N -0.382 119.020 119.600 -0.330 0.000 2.146 104 M HA -0.310 4.171 4.480 0.002 0.000 0.256 104 M C 1.525 177.786 176.300 -0.065 0.000 1.075 104 M CA 1.721 56.861 55.300 -0.267 0.000 1.082 104 M CB -0.534 31.975 32.600 -0.152 0.000 1.355 104 M HN 0.267 nan 8.290 nan 0.000 0.402 105 D N -0.371 119.997 120.400 -0.053 0.000 2.310 105 D HA -0.116 4.525 4.640 0.002 0.000 0.212 105 D C 1.570 177.862 176.300 -0.012 0.000 0.965 105 D CA 1.048 55.039 54.000 -0.014 0.000 0.879 105 D CB -0.144 40.645 40.800 -0.018 0.000 0.921 105 D HN 0.573 nan 8.370 nan 0.000 0.510 106 Q N -0.920 118.860 119.800 -0.032 0.000 2.319 106 Q HA 0.020 4.361 4.340 0.002 0.000 0.209 106 Q C 0.522 176.502 176.000 -0.033 0.000 0.884 106 Q CA -0.382 55.396 55.803 -0.041 0.000 0.938 106 Q CB 0.569 29.265 28.738 -0.070 0.000 1.098 106 Q HN 0.321 nan 8.270 nan 0.000 0.517 107 W N 2.614 123.787 121.300 -0.212 0.000 2.745 107 W HA 0.080 4.742 4.660 0.004 0.000 0.370 107 W C -0.569 175.864 176.519 -0.144 0.000 1.274 107 W CA 0.550 57.744 57.345 -0.251 0.000 1.502 107 W CB -0.039 29.228 29.460 -0.322 0.000 1.589 107 W HN 0.045 nan 8.180 nan 0.000 0.482 108 N N 7.200 125.599 118.700 -0.500 0.000 2.716 108 N HA 0.176 4.917 4.740 0.002 0.000 0.245 108 N C -2.661 172.561 175.510 -0.480 0.000 1.495 108 N CA -1.337 51.509 53.050 -0.339 0.000 0.759 108 N CB 0.854 39.295 38.487 -0.078 0.000 1.261 108 N HN 0.030 nan 8.380 nan 0.000 0.515 109 P HA 0.029 nan 4.420 nan 0.000 0.244 109 P C 1.110 178.214 177.300 -0.328 0.000 1.723 109 P CA 0.020 62.745 63.100 -0.625 0.000 1.110 109 P CB 0.061 31.328 31.700 -0.722 0.000 1.972 110 T N 1.273 115.757 114.554 -0.115 0.000 2.718 110 T HA -0.240 4.112 4.350 0.002 0.000 0.266 110 T C 1.326 176.069 174.700 0.072 0.000 1.033 110 T CA 1.676 63.804 62.100 0.047 0.000 1.151 110 T CB -0.438 68.436 68.868 0.010 0.000 0.853 110 T HN 0.289 nan 8.240 nan 0.000 0.466 111 K N -0.496 119.924 120.400 0.033 0.000 2.374 111 K HA 0.242 4.563 4.320 0.002 0.000 0.196 111 K C 0.278 176.938 176.600 0.099 0.000 1.023 111 K CA -0.530 55.790 56.287 0.055 0.000 1.103 111 K CB 0.058 32.574 32.500 0.027 0.000 0.848 111 K HN 0.430 nan 8.250 nan 0.000 0.528 112 F N 2.799 122.705 119.950 -0.074 0.000 2.607 112 F HA -0.034 4.494 4.527 0.002 0.000 0.374 112 F C -0.049 175.657 175.800 -0.157 0.000 1.104 112 F CA 0.038 57.936 58.000 -0.169 0.000 1.296 112 F CB 0.443 39.300 39.000 -0.237 0.000 1.085 112 F HN -0.041 nan 8.300 nan 0.000 0.584 113 D N 4.893 124.668 120.400 -1.042 0.000 2.365 113 D HA 0.317 4.958 4.640 0.002 0.000 0.235 113 D C 0.365 176.034 176.300 -1.053 0.000 1.368 113 D CA 0.136 53.636 54.000 -0.833 0.000 1.001 113 D CB 1.174 41.797 40.800 -0.296 0.000 1.364 113 D HN 0.650 nan 8.370 nan 0.000 0.577 114 A N 4.201 126.263 122.820 -1.263 0.000 1.917 114 A HA -0.232 4.089 4.320 0.002 0.000 0.219 114 A C 1.892 179.215 177.584 -0.435 0.000 1.182 114 A CA 1.554 53.065 52.037 -0.876 0.000 0.633 114 A CB -0.271 18.419 19.000 -0.518 0.000 0.819 114 A HN 0.587 nan 8.150 nan 0.000 0.448 115 K N -0.646 119.573 120.400 -0.302 0.000 2.152 115 K HA -0.157 4.164 4.320 0.002 0.000 0.206 115 K C 2.196 178.743 176.600 -0.088 0.000 1.048 115 K CA 1.499 57.688 56.287 -0.164 0.000 0.933 115 K CB -0.095 32.334 32.500 -0.118 0.000 0.721 115 K HN 0.484 nan 8.250 nan 0.000 0.447 116 K N -0.141 120.221 120.400 -0.063 0.000 2.116 116 K HA -0.125 4.196 4.320 0.002 0.000 0.203 116 K C 1.622 178.342 176.600 0.201 0.000 1.052 116 K CA 0.961 57.287 56.287 0.065 0.000 0.952 116 K CB 0.050 32.610 32.500 0.100 0.000 0.729 116 K HN 0.134 nan 8.250 nan 0.000 0.446 117 W N 0.968 122.198 121.300 -0.117 0.000 2.381 117 W HA -0.022 4.638 4.660 0.002 0.000 0.301 117 W C 2.384 178.871 176.519 -0.053 0.000 1.205 117 W CA 1.146 58.480 57.345 -0.018 0.000 1.285 117 W CB -0.997 28.467 29.460 0.008 0.000 1.133 117 W HN 0.169 nan 8.180 nan 0.000 0.521 118 A N 0.247 123.094 122.820 0.045 0.000 1.902 118 A HA -0.180 4.141 4.320 0.002 0.000 0.217 118 A C 2.100 179.735 177.584 0.086 0.000 1.181 118 A CA 1.625 53.692 52.037 0.050 0.000 0.623 118 A CB -0.556 18.378 19.000 -0.111 0.000 0.818 118 A HN 0.107 nan 8.150 nan 0.000 0.443 119 K N -0.941 119.474 120.400 0.026 0.000 2.097 119 K HA -0.087 4.234 4.320 0.002 0.000 0.205 119 K C 2.060 178.643 176.600 -0.027 0.000 1.050 119 K CA 1.427 57.715 56.287 0.001 0.000 0.938 119 K CB -0.383 32.113 32.500 -0.008 0.000 0.718 119 K HN 0.658 nan 8.250 nan 0.000 0.442 120 M N 0.452 120.016 119.600 -0.060 0.000 2.175 120 M HA -0.141 4.341 4.480 0.002 0.000 0.264 120 M C 2.076 178.259 176.300 -0.196 0.000 1.063 120 M CA 1.507 56.703 55.300 -0.172 0.000 1.119 120 M CB -0.082 32.317 32.600 -0.335 0.000 1.377 120 M HN 0.108 nan 8.290 nan 0.000 0.415 121 A N 0.383 123.124 122.820 -0.132 0.000 1.898 121 A HA -0.210 4.112 4.320 0.002 0.000 0.216 121 A C 2.132 179.684 177.584 -0.053 0.000 1.181 121 A CA 1.957 53.926 52.037 -0.113 0.000 0.620 121 A CB -0.706 18.292 19.000 -0.004 0.000 0.819 121 A HN 0.579 nan 8.150 nan 0.000 0.442 122 K N -0.248 120.145 120.400 -0.011 0.000 2.057 122 K HA -0.183 4.138 4.320 0.002 0.000 0.207 122 K C 1.895 178.488 176.600 -0.013 0.000 1.049 122 K CA 1.715 57.998 56.287 -0.007 0.000 0.931 122 K CB -0.152 32.349 32.500 0.002 0.000 0.714 122 K HN 0.636 nan 8.250 nan 0.000 0.440 123 E N 0.164 120.349 120.200 -0.026 0.000 2.107 123 E HA -0.173 4.178 4.350 0.002 0.000 0.191 123 E C 1.919 178.517 176.600 -0.003 0.000 0.982 123 E CA 1.021 57.410 56.400 -0.018 0.000 0.809 123 E CB -0.035 29.646 29.700 -0.032 0.000 0.756 123 E HN 0.345 nan 8.360 nan 0.000 0.459 124 M N -0.417 119.169 119.600 -0.024 0.000 2.358 124 M HA -0.073 4.408 4.480 0.002 0.000 0.264 124 M C 1.082 177.421 176.300 0.065 0.000 1.064 124 M CA 1.729 57.035 55.300 0.009 0.000 1.093 124 M CB 0.199 32.776 32.600 -0.038 0.000 1.401 124 M HN 0.257 nan 8.290 nan 0.000 0.440 125 G N 0.758 109.595 108.800 0.062 0.000 2.141 125 G HA2 -0.245 3.716 3.960 0.002 0.000 0.242 125 G HA3 -0.245 3.716 3.960 0.002 0.000 0.242 125 G C 0.209 175.196 174.900 0.145 0.000 0.982 125 G CA 0.475 45.659 45.100 0.141 0.000 0.662 125 G HN 0.710 nan 8.290 nan 0.000 0.527 126 T N -1.791 112.784 114.554 0.034 0.000 2.919 126 T HA 0.609 4.961 4.350 0.002 0.000 0.302 126 T C 1.063 175.737 174.700 -0.044 0.000 1.031 126 T CA 0.154 62.236 62.100 -0.030 0.000 1.127 126 T CB 1.682 70.465 68.868 -0.142 0.000 0.952 126 T HN 0.038 nan 8.240 nan 0.000 0.540 127 K N 1.583 121.971 120.400 -0.020 0.000 2.353 127 K HA 0.172 4.494 4.320 0.002 0.000 0.195 127 K C -0.331 176.304 176.600 0.058 0.000 1.031 127 K CA 0.164 56.462 56.287 0.018 0.000 1.079 127 K CB 0.204 32.744 32.500 0.066 0.000 0.857 127 K HN 0.916 nan 8.250 nan 0.000 0.535 128 Y N -3.334 116.807 120.300 -0.265 0.000 2.592 128 Y HA 0.554 5.105 4.550 0.003 0.000 0.334 128 Y C -1.109 174.513 175.900 -0.463 0.000 1.136 128 Y CA -1.504 56.353 58.100 -0.404 0.000 1.042 128 Y CB 1.072 39.173 38.460 -0.598 0.000 1.325 128 Y HN -0.339 nan 8.280 nan 0.000 0.457 129 V N 2.548 122.167 119.914 -0.491 0.000 2.656 129 V HA 0.461 4.582 4.120 0.002 0.000 0.307 129 V C -0.842 175.032 176.094 -0.367 0.000 1.051 129 V CA -1.275 60.697 62.300 -0.546 0.000 0.893 129 V CB 1.912 33.261 31.823 -0.790 0.000 0.999 129 V HN 0.739 nan 8.190 nan 0.000 0.426 130 K N 5.148 125.322 120.400 -0.378 0.000 2.213 130 K HA 0.718 5.040 4.320 0.002 0.000 0.270 130 K C -1.185 175.354 176.600 -0.101 0.000 1.002 130 K CA -0.383 55.726 56.287 -0.297 0.000 0.868 130 K CB 1.878 33.888 32.500 -0.816 0.000 1.093 130 K HN 0.510 nan 8.250 nan 0.000 0.454 131 I N 1.650 122.308 120.570 0.148 0.000 2.433 131 I HA 0.104 4.275 4.170 0.002 0.000 0.292 131 I C 0.543 176.816 176.117 0.259 0.000 1.001 131 I CA -0.952 60.498 61.300 0.251 0.000 1.119 131 I CB 2.024 40.205 38.000 0.302 0.000 1.289 131 I HN 0.573 nan 8.210 nan 0.000 0.438 132 T N 0.198 114.849 114.554 0.162 0.000 2.961 132 T HA 0.019 4.371 4.350 0.002 0.000 0.270 132 T C 1.361 176.160 174.700 0.167 0.000 0.926 132 T CA -0.133 62.001 62.100 0.057 0.000 1.112 132 T CB -0.181 68.561 68.868 -0.210 0.000 0.926 132 T HN 0.882 nan 8.240 nan 0.000 0.612 133 T N 0.116 114.785 114.554 0.191 0.000 2.788 133 T HA -0.068 4.284 4.350 0.002 0.000 0.268 133 T C 0.594 175.454 174.700 0.266 0.000 1.044 133 T CA 0.704 62.873 62.100 0.115 0.000 1.139 133 T CB -0.155 68.635 68.868 -0.130 0.000 0.867 133 T HN 0.696 nan 8.240 nan 0.000 0.454 134 K N 0.083 120.615 120.400 0.220 0.000 2.589 134 K HA 0.228 4.549 4.320 0.002 0.000 0.253 134 K C -1.195 175.477 176.600 0.120 0.000 0.974 134 K CA -0.780 55.557 56.287 0.084 0.000 0.835 134 K CB 1.523 33.995 32.500 -0.047 0.000 1.272 134 K HN 0.354 nan 8.250 nan 0.000 0.444 135 H N 1.718 120.800 119.070 0.021 0.000 2.748 135 H HA 0.217 4.774 4.556 0.003 0.000 0.288 135 H C 0.607 175.815 175.328 -0.200 0.000 1.539 135 H CA -0.064 55.967 56.048 -0.029 0.000 1.577 135 H CB 0.966 30.727 29.762 -0.001 0.000 1.721 135 H HN 0.693 nan 8.280 nan 0.000 0.869 136 H N 0.269 118.929 119.070 -0.684 0.000 2.423 136 H HA -0.120 4.437 4.556 0.003 0.000 0.297 136 H C 1.955 176.656 175.328 -1.045 0.000 1.075 136 H CA 1.414 56.704 56.048 -1.263 0.000 1.342 136 H CB -0.178 28.243 29.762 -2.235 0.000 1.395 136 H HN 0.673 nan 8.280 nan 0.000 0.530 137 E N 0.173 120.185 120.200 -0.313 0.000 2.209 137 E HA -0.113 4.239 4.350 0.002 0.000 0.196 137 E C 1.425 178.075 176.600 0.082 0.000 0.993 137 E CA 1.004 57.461 56.400 0.095 0.000 0.819 137 E CB -0.128 29.840 29.700 0.447 0.000 0.745 137 E HN 0.423 nan 8.360 nan 0.000 0.477 138 G N 0.797 109.604 108.800 0.011 0.000 2.176 138 G HA2 -0.311 3.651 3.960 0.002 0.000 0.232 138 G HA3 -0.311 3.651 3.960 0.002 0.000 0.232 138 G C -0.135 174.827 174.900 0.103 0.000 0.986 138 G CA 0.043 45.166 45.100 0.039 0.000 0.643 138 G HN 0.388 nan 8.290 nan 0.000 0.522 139 F N 2.773 122.685 119.950 -0.063 0.000 2.424 139 F HA 0.617 5.145 4.527 0.002 0.000 0.356 139 F C 0.658 176.331 175.800 -0.212 0.000 1.110 139 F CA -1.157 56.756 58.000 -0.146 0.000 1.161 139 F CB 0.544 39.394 39.000 -0.250 0.000 1.115 139 F HN 0.180 nan 8.300 nan 0.000 0.507 140 C N 7.699 126.410 119.300 -0.980 0.000 2.350 140 C HA 0.306 4.768 4.460 0.002 0.000 0.348 140 C C 1.623 176.023 174.990 -0.982 0.000 1.260 140 C CA -0.832 57.672 59.018 -0.857 0.000 1.966 140 C CB 0.601 27.636 27.740 -1.175 0.000 2.380 140 C HN 0.932 nan 8.230 nan 0.000 0.535 141 L N 1.537 122.515 121.223 -0.408 0.000 2.599 141 L HA 0.106 4.448 4.340 0.002 0.000 0.230 141 L C 0.380 177.232 176.870 -0.030 0.000 1.141 141 L CA 0.434 55.104 54.840 -0.284 0.000 0.877 141 L CB -0.320 41.695 42.059 -0.072 0.000 1.009 141 L HN 0.849 nan 8.230 nan 0.000 0.447 142 W N -0.551 120.612 121.300 -0.228 0.000 2.799 142 W HA 0.481 5.142 4.660 0.002 0.000 0.349 142 W C -2.643 173.832 176.519 -0.074 0.000 1.100 142 W CA -2.397 54.903 57.345 -0.074 0.000 1.174 142 W CB 0.554 30.052 29.460 0.063 0.000 1.427 142 W HN -0.326 nan 8.180 nan 0.000 0.547 143 P HA 0.039 nan 4.420 nan 0.000 0.231 143 P C 0.064 177.162 177.300 -0.337 0.000 1.811 143 P CA 0.199 63.141 63.100 -0.262 0.000 1.051 143 P CB 0.514 32.177 31.700 -0.062 0.000 1.951 144 S N 2.231 117.454 115.700 -0.794 0.000 2.558 144 S HA -0.002 4.469 4.470 0.002 0.000 0.288 144 S C 1.355 175.837 174.600 -0.196 0.000 1.318 144 S CA -0.289 57.654 58.200 -0.428 0.000 1.056 144 S CB 0.317 63.162 63.200 -0.592 0.000 0.853 144 S HN 0.414 nan 8.310 nan 0.000 0.505 145 K N 3.346 123.667 120.400 -0.132 0.000 2.417 145 K HA 0.053 4.375 4.320 0.002 0.000 0.196 145 K C -0.043 176.323 176.600 -0.390 0.000 1.023 145 K CA 0.502 56.615 56.287 -0.290 0.000 1.122 145 K CB -0.068 32.218 32.500 -0.357 0.000 0.850 145 K HN 0.703 nan 8.250 nan 0.000 0.521 146 Y N 0.845 121.144 120.300 -0.003 0.000 2.467 146 Y HA 0.174 4.725 4.550 0.002 0.000 0.250 146 Y C 0.682 176.685 175.900 0.172 0.000 1.155 146 Y CA -0.162 57.991 58.100 0.088 0.000 1.249 146 Y CB 1.289 39.794 38.460 0.076 0.000 1.146 146 Y HN 0.116 nan 8.280 nan 0.000 0.524 147 T N -0.595 114.050 114.554 0.151 0.000 2.821 147 T HA 0.226 4.577 4.350 0.002 0.000 0.306 147 T C 0.119 174.734 174.700 -0.141 0.000 1.313 147 T CA -0.795 61.343 62.100 0.063 0.000 1.012 147 T CB 1.406 70.397 68.868 0.205 0.000 1.298 147 T HN 0.160 nan 8.240 nan 0.000 0.502 148 K N 1.265 121.461 120.400 -0.339 0.000 2.404 148 K HA 0.086 4.407 4.320 0.002 0.000 0.194 148 K C -0.589 175.766 176.600 -0.408 0.000 1.023 148 K CA 0.122 56.160 56.287 -0.415 0.000 1.094 148 K CB -0.000 32.208 32.500 -0.486 0.000 0.841 148 K HN 0.569 nan 8.250 nan 0.000 0.523 149 Y N 2.984 123.276 120.300 -0.014 0.000 2.817 149 Y HA 0.194 4.745 4.550 0.002 0.000 0.339 149 Y C 0.409 176.261 175.900 -0.080 0.000 1.281 149 Y CA -0.474 57.654 58.100 0.047 0.000 1.564 149 Y CB 0.143 38.657 38.460 0.091 0.000 1.628 149 Y HN 0.109 nan 8.280 nan 0.000 0.489 150 T N -4.260 110.248 114.554 -0.076 0.000 2.887 150 T HA 0.370 4.721 4.350 0.002 0.000 0.292 150 T C 1.008 175.565 174.700 -0.239 0.000 1.087 150 T CA -0.394 61.456 62.100 -0.418 0.000 1.009 150 T CB 1.033 69.630 68.868 -0.452 0.000 1.203 150 T HN 0.117 nan 8.240 nan 0.000 0.518 151 V N -0.410 119.229 119.914 -0.459 0.000 2.568 151 V HA 0.021 4.143 4.120 0.002 0.000 0.253 151 V C 2.904 179.003 176.094 0.008 0.000 1.072 151 V CA 1.887 64.098 62.300 -0.149 0.000 1.084 151 V CB -2.077 29.650 31.823 -0.160 0.000 0.676 151 V HN 1.052 nan 8.190 nan 0.000 0.469 152 A N 0.886 123.668 122.820 -0.063 0.000 1.972 152 A HA -0.126 4.196 4.320 0.002 0.000 0.219 152 A C 1.729 179.312 177.584 -0.001 0.000 1.169 152 A CA 1.827 53.848 52.037 -0.027 0.000 0.635 152 A CB -0.729 18.232 19.000 -0.065 0.000 0.810 152 A HN 0.610 nan 8.150 nan 0.000 0.446 153 N N 0.757 119.456 118.700 -0.001 0.000 2.466 153 N HA 0.085 4.826 4.740 0.002 0.000 0.251 153 N C -0.094 175.451 175.510 0.059 0.000 1.164 153 N CA 0.815 53.872 53.050 0.012 0.000 0.888 153 N CB 0.143 38.616 38.487 -0.024 0.000 1.177 153 N HN 0.672 nan 8.380 nan 0.000 0.498 154 T N -4.251 110.366 114.554 0.105 0.000 2.916 154 T HA 0.447 4.798 4.350 0.002 0.000 0.292 154 T C -2.100 172.683 174.700 0.139 0.000 1.064 154 T CA -1.863 60.329 62.100 0.153 0.000 1.011 154 T CB 2.557 71.612 68.868 0.313 0.000 1.152 154 T HN -0.309 nan 8.240 nan 0.000 0.510 155 P HA -0.092 nan 4.420 nan 0.000 0.217 155 P C 0.873 178.245 177.300 0.120 0.000 1.148 155 P CA 0.939 64.094 63.100 0.091 0.000 0.828 155 P CB -0.139 31.602 31.700 0.068 0.000 0.783 156 Y N 0.460 120.792 120.300 0.053 0.000 2.314 156 Y HA -0.160 4.391 4.550 0.002 0.000 0.293 156 Y C 1.607 177.541 175.900 0.058 0.000 1.129 156 Y CA 1.630 59.750 58.100 0.034 0.000 1.201 156 Y CB -0.113 38.344 38.460 -0.005 0.000 0.999 156 Y HN -0.181 nan 8.280 nan 0.000 0.541 157 K N -1.480 119.012 120.400 0.154 0.000 3.658 157 K HA -0.294 4.027 4.320 0.002 0.000 0.372 157 K C 0.493 177.124 176.600 0.052 0.000 0.598 157 K CA 1.685 58.005 56.287 0.055 0.000 1.635 157 K CB -1.151 31.336 32.500 -0.023 0.000 1.178 157 K HN 0.237 nan 8.250 nan 0.000 0.470 158 R N 1.525 122.048 120.500 0.038 0.000 2.707 158 R HA 0.075 4.416 4.340 0.002 0.000 0.270 158 R C 0.160 176.544 176.300 0.140 0.000 1.083 158 R CA -0.263 55.870 56.100 0.055 0.000 1.182 158 R CB 0.245 30.538 30.300 -0.012 0.000 1.084 158 R HN 0.059 nan 8.270 nan 0.000 0.528 159 D N 2.359 122.837 120.400 0.130 0.000 2.551 159 D HA 0.024 4.666 4.640 0.002 0.000 0.223 159 D C 1.290 177.686 176.300 0.159 0.000 1.144 159 D CA -0.158 53.931 54.000 0.149 0.000 1.025 159 D CB 0.154 41.069 40.800 0.191 0.000 1.085 159 D HN 0.342 nan 8.370 nan 0.000 0.506 160 I N 2.285 122.929 120.570 0.123 0.000 2.113 160 I HA -0.299 3.873 4.170 0.002 0.000 0.242 160 I C 2.177 178.365 176.117 0.119 0.000 1.064 160 I CA 0.775 62.114 61.300 0.066 0.000 1.320 160 I CB -0.910 37.031 38.000 -0.098 0.000 1.028 160 I HN 0.393 nan 8.210 nan 0.000 0.406 161 L N 1.512 122.772 121.223 0.062 0.000 1.989 161 L HA -0.120 4.222 4.340 0.002 0.000 0.211 161 L C 2.499 179.296 176.870 -0.122 0.000 1.071 161 L CA 2.435 57.251 54.840 -0.039 0.000 0.749 161 L CB -1.417 40.532 42.059 -0.184 0.000 0.890 161 L HN 0.250 nan 8.230 nan 0.000 0.431 162 G N -1.382 107.357 108.800 -0.101 0.000 2.442 162 G HA2 -0.271 3.691 3.960 0.002 0.000 0.219 162 G HA3 -0.271 3.691 3.960 0.002 0.000 0.219 162 G C 1.457 176.419 174.900 0.102 0.000 1.141 162 G CA 0.884 46.001 45.100 0.028 0.000 0.763 162 G HN 0.562 nan 8.290 nan 0.000 0.554 163 E N -0.128 120.151 120.200 0.132 0.000 2.106 163 E HA 0.018 4.369 4.350 0.002 0.000 0.192 163 E C 2.564 179.200 176.600 0.060 0.000 0.984 163 E CA 0.307 56.779 56.400 0.120 0.000 0.806 163 E CB -0.127 29.694 29.700 0.201 0.000 0.750 163 E HN 0.398 nan 8.360 nan 0.000 0.458 164 L N 0.422 121.714 121.223 0.115 0.000 2.056 164 L HA -0.159 4.183 4.340 0.002 0.000 0.207 164 L C 2.447 179.400 176.870 0.138 0.000 1.078 164 L CA 0.626 55.508 54.840 0.071 0.000 0.749 164 L CB -0.375 41.876 42.059 0.319 0.000 0.901 164 L HN 0.049 nan 8.230 nan 0.000 0.433 165 V N 0.514 120.531 119.914 0.172 0.000 2.255 165 V HA -0.325 3.796 4.120 0.002 0.000 0.247 165 V C 2.595 178.783 176.094 0.155 0.000 1.051 165 V CA 2.266 64.686 62.300 0.199 0.000 1.018 165 V CB -0.575 31.333 31.823 0.142 0.000 0.641 165 V HN 0.457 nan 8.190 nan 0.000 0.445 166 K N 1.449 121.913 120.400 0.106 0.000 2.009 166 K HA -0.140 4.182 4.320 0.002 0.000 0.210 166 K C 2.053 178.672 176.600 0.032 0.000 1.049 166 K CA 2.153 58.485 56.287 0.075 0.000 0.929 166 K CB -0.818 31.723 32.500 0.068 0.000 0.714 166 K HN 0.326 nan 8.250 nan 0.000 0.440 167 A N -0.339 122.457 122.820 -0.040 0.000 1.902 167 A HA -0.115 4.207 4.320 0.002 0.000 0.217 167 A C 2.129 179.669 177.584 -0.075 0.000 1.181 167 A CA 1.555 53.522 52.037 -0.117 0.000 0.623 167 A CB -0.990 17.855 19.000 -0.258 0.000 0.818 167 A HN 0.479 nan 8.150 nan 0.000 0.443 168 Y N 0.494 120.831 120.300 0.061 0.000 2.200 168 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 168 Y C 2.437 178.358 175.900 0.036 0.000 1.137 168 Y CA 1.346 59.478 58.100 0.054 0.000 1.163 168 Y CB -0.604 37.899 38.460 0.071 0.000 0.988 168 Y HN 0.297 nan 8.280 nan 0.000 0.518 169 N N 0.226 119.043 118.700 0.194 0.000 2.149 169 N HA -0.161 4.580 4.740 0.002 0.000 0.188 169 N C 1.241 176.797 175.510 0.077 0.000 1.019 169 N CA 1.546 54.666 53.050 0.117 0.000 0.857 169 N CB -0.459 38.087 38.487 0.100 0.000 0.997 169 N HN 0.336 nan 8.380 nan 0.000 0.426 170 D N 0.734 121.170 120.400 0.061 0.000 2.219 170 D HA -0.083 4.559 4.640 0.002 0.000 0.205 170 D C 0.935 177.254 176.300 0.032 0.000 0.970 170 D CA 0.735 54.755 54.000 0.034 0.000 0.851 170 D CB -0.020 40.788 40.800 0.014 0.000 0.943 170 D HN 0.314 nan 8.370 nan 0.000 0.488 171 E N -0.231 119.999 120.200 0.050 0.000 2.437 171 E HA 0.166 4.517 4.350 0.002 0.000 0.189 171 E C 1.052 177.674 176.600 0.036 0.000 1.054 171 E CA 0.095 56.520 56.400 0.042 0.000 0.874 171 E CB 0.366 30.103 29.700 0.061 0.000 1.011 171 E HN 0.247 nan 8.360 nan 0.000 0.474 172 G N 1.884 110.707 108.800 0.039 0.000 2.160 172 G HA2 -0.289 3.672 3.960 0.002 0.000 0.251 172 G HA3 -0.289 3.672 3.960 0.002 0.000 0.251 172 G C 0.238 175.153 174.900 0.025 0.000 1.008 172 G CA 0.157 45.270 45.100 0.022 0.000 0.724 172 G HN 0.280 nan 8.290 nan 0.000 0.514 173 I N 0.959 121.565 120.570 0.060 0.000 2.354 173 I HA 0.290 4.461 4.170 0.002 0.000 0.292 173 I C -0.273 175.875 176.117 0.051 0.000 0.989 173 I CA -0.993 60.336 61.300 0.048 0.000 1.188 173 I CB 1.166 39.213 38.000 0.078 0.000 1.342 173 I HN -0.086 nan 8.210 nan 0.000 0.457 174 D N 5.449 125.861 120.400 0.020 0.000 2.372 174 D HA 0.264 4.905 4.640 0.002 0.000 0.243 174 D C -0.384 175.921 176.300 0.008 0.000 1.121 174 D CA 0.066 54.086 54.000 0.033 0.000 0.898 174 D CB 1.810 42.636 40.800 0.043 0.000 1.202 174 D HN 0.029 nan 8.370 nan 0.000 0.428 175 V N 2.661 122.603 119.914 0.047 0.000 2.495 175 V HA 0.271 4.392 4.120 0.002 0.000 0.298 175 V C -0.154 175.977 176.094 0.061 0.000 1.031 175 V CA -0.665 61.648 62.300 0.022 0.000 0.871 175 V CB 1.473 33.336 31.823 0.066 0.000 0.988 175 V HN 0.488 nan 8.190 nan 0.000 0.432 176 H N 4.012 123.008 119.070 -0.123 0.000 2.529 176 H HA 0.546 5.104 4.556 0.003 0.000 0.348 176 H C -1.408 173.918 175.328 -0.004 0.000 1.152 176 H CA -0.847 55.114 56.048 -0.145 0.000 1.202 176 H CB 2.174 31.951 29.762 0.024 0.000 1.562 176 H HN 0.421 nan 8.280 nan 0.000 0.515 177 F N 2.118 121.996 119.950 -0.120 0.000 2.361 177 F HA 0.105 4.633 4.527 0.002 0.000 0.364 177 F C -0.011 175.841 175.800 0.086 0.000 1.117 177 F CA -1.273 56.641 58.000 -0.144 0.000 1.071 177 F CB -0.049 38.624 39.000 -0.545 0.000 1.188 177 F HN 0.459 nan 8.300 nan 0.000 0.464 178 Y N 4.433 124.912 120.300 0.298 0.000 2.411 178 Y HA 0.387 4.938 4.550 0.003 0.000 0.333 178 Y C -1.337 174.765 175.900 0.338 0.000 1.186 178 Y CA -0.333 58.014 58.100 0.410 0.000 1.381 178 Y CB 0.660 39.387 38.460 0.445 0.000 1.273 178 Y HN 0.467 nan 8.280 nan 0.000 0.546 179 F N 5.768 125.655 119.950 -0.105 0.000 2.653 179 F HA 0.282 4.810 4.527 0.002 0.000 0.327 179 F C -1.105 174.559 175.800 -0.228 0.000 1.195 179 F CA -0.650 57.296 58.000 -0.089 0.000 0.993 179 F CB 1.296 40.186 39.000 -0.183 0.000 1.259 179 F HN 0.434 nan 8.300 nan 0.000 0.478 180 S N 4.963 120.401 115.700 -0.438 0.000 2.430 180 S HA 0.361 4.832 4.470 0.002 0.000 0.289 180 S C 0.748 175.172 174.600 -0.293 0.000 1.143 180 S CA -0.549 57.480 58.200 -0.285 0.000 1.067 180 S CB 0.969 64.076 63.200 -0.155 0.000 0.964 180 S HN 0.565 nan 8.310 nan 0.000 0.485 181 V N 6.353 126.269 119.914 0.004 0.000 2.270 181 V HA -0.080 4.041 4.120 0.002 0.000 0.245 181 V C 1.790 177.838 176.094 -0.078 0.000 1.043 181 V CA 1.377 63.775 62.300 0.164 0.000 1.014 181 V CB -0.577 31.389 31.823 0.239 0.000 0.645 181 V HN 0.923 nan 8.190 nan 0.000 0.447 182 M N 1.946 121.283 119.600 -0.438 0.000 2.338 182 M HA -0.031 4.450 4.480 0.002 0.000 0.360 182 M C -0.502 175.286 176.300 -0.853 0.000 1.547 182 M CA 0.799 55.496 55.300 -1.005 0.000 1.001 182 M CB -0.111 31.885 32.600 -1.006 0.000 2.008 182 M HN 0.261 nan 8.290 nan 0.000 0.464 183 D N 5.635 125.497 120.400 -0.896 0.000 2.542 183 D HA 0.150 4.792 4.640 0.002 0.000 0.252 183 D C -0.300 175.833 176.300 -0.278 0.000 1.222 183 D CA -0.331 53.441 54.000 -0.381 0.000 0.895 183 D CB 0.605 41.494 40.800 0.148 0.000 1.207 183 D HN 0.684 nan 8.370 nan 0.000 0.558 184 W N 2.393 123.539 121.300 -0.256 0.000 3.077 184 W HA 0.013 4.674 4.660 0.002 0.000 0.245 184 W C 1.743 178.179 176.519 -0.137 0.000 1.316 184 W CA 0.282 57.505 57.345 -0.202 0.000 1.537 184 W CB -0.936 28.389 29.460 -0.224 0.000 1.131 184 W HN 0.475 nan 8.180 nan 0.000 0.695 185 S N -1.010 114.733 115.700 0.072 0.000 2.524 185 S HA 0.077 4.548 4.470 0.002 0.000 0.215 185 S C 0.435 175.054 174.600 0.032 0.000 0.986 185 S CA -0.141 58.033 58.200 -0.042 0.000 0.911 185 S CB -0.123 62.980 63.200 -0.162 0.000 0.805 185 S HN 0.017 nan 8.310 nan 0.000 0.501 186 N N 2.790 121.528 118.700 0.064 0.000 2.511 186 N HA 0.388 5.129 4.740 0.002 0.000 0.249 186 N C -2.163 173.401 175.510 0.091 0.000 0.971 186 N CA -2.166 50.908 53.050 0.041 0.000 0.938 186 N CB 1.889 40.360 38.487 -0.027 0.000 1.131 186 N HN 0.024 nan 8.380 nan 0.000 0.505 187 P HA -0.039 nan 4.420 nan 0.000 0.228 187 P C 0.089 177.423 177.300 0.057 0.000 1.151 187 P CA 0.728 63.864 63.100 0.060 0.000 0.770 187 P CB 0.551 32.279 31.700 0.047 0.000 0.786 188 D N -1.569 118.875 120.400 0.074 0.000 2.350 188 D HA -0.108 4.534 4.640 0.002 0.000 0.216 188 D C 0.582 176.927 176.300 0.074 0.000 0.968 188 D CA 0.469 54.522 54.000 0.089 0.000 0.894 188 D CB -0.820 40.042 40.800 0.102 0.000 0.909 188 D HN 0.246 nan 8.370 nan 0.000 0.520 189 Y N 2.012 122.223 120.300 -0.147 0.000 2.442 189 Y HA 0.145 4.697 4.550 0.003 0.000 0.330 189 Y C 0.226 175.922 175.900 -0.340 0.000 1.129 189 Y CA -0.120 57.657 58.100 -0.539 0.000 1.365 189 Y CB 0.364 38.349 38.460 -0.790 0.000 1.233 189 Y HN -0.324 nan 8.280 nan 0.000 0.529 190 R N 5.845 125.840 120.500 -0.842 0.000 2.494 190 R HA 0.126 4.468 4.340 0.002 0.000 0.305 190 R C -0.248 175.422 176.300 -1.049 0.000 0.959 190 R CA -0.637 55.049 56.100 -0.690 0.000 0.864 190 R CB 0.890 30.958 30.300 -0.387 0.000 1.159 190 R HN 0.901 nan 8.270 nan 0.000 0.446 191 Y N -0.243 119.769 120.300 -0.480 0.000 2.516 191 Y HA -0.014 4.537 4.550 0.002 0.000 0.291 191 Y C 0.591 176.310 175.900 -0.303 0.000 1.131 191 Y CA 0.702 58.613 58.100 -0.315 0.000 1.281 191 Y CB 0.512 38.923 38.460 -0.080 0.000 1.013 191 Y HN 0.440 nan 8.280 nan 0.000 0.554 192 D N -1.705 118.563 120.400 -0.219 0.000 2.720 192 D HA 0.192 4.833 4.640 0.002 0.000 0.239 192 D C -1.560 174.598 176.300 -0.237 0.000 1.218 192 D CA -0.523 53.356 54.000 -0.202 0.000 0.748 192 D CB 1.171 41.926 40.800 -0.074 0.000 1.387 192 D HN -0.260 nan 8.370 nan 0.000 0.438 193 I N 3.654 124.092 120.570 -0.221 0.000 2.373 193 I HA 0.195 4.367 4.170 0.002 0.000 0.287 193 I C 1.645 177.704 176.117 -0.097 0.000 1.124 193 I CA -0.200 60.993 61.300 -0.178 0.000 1.273 193 I CB -0.006 37.882 38.000 -0.187 0.000 1.578 193 I HN 0.314 nan 8.210 nan 0.000 0.572 194 K N 1.553 121.907 120.400 -0.076 0.000 2.001 194 K HA -0.057 4.264 4.320 0.002 0.000 0.208 194 K C 1.345 177.923 176.600 -0.036 0.000 1.048 194 K CA 1.111 57.371 56.287 -0.046 0.000 0.932 194 K CB 0.147 32.625 32.500 -0.035 0.000 0.715 194 K HN 0.567 nan 8.250 nan 0.000 0.437 195 S N 0.421 116.100 115.700 -0.034 0.000 2.623 195 S HA 0.177 4.648 4.470 0.002 0.000 0.278 195 S C 0.985 175.573 174.600 -0.020 0.000 1.148 195 S CA -0.496 57.690 58.200 -0.022 0.000 1.028 195 S CB 1.168 64.359 63.200 -0.016 0.000 1.145 195 S HN 0.018 nan 8.310 nan 0.000 0.523 196 K N 0.097 120.490 120.400 -0.011 0.000 2.308 196 K HA 0.215 4.537 4.320 0.002 0.000 0.197 196 K C 1.950 178.551 176.600 0.002 0.000 1.049 196 K CA 0.657 56.941 56.287 -0.005 0.000 0.991 196 K CB -0.434 32.065 32.500 -0.002 0.000 0.836 196 K HN 0.598 nan 8.250 nan 0.000 0.500 197 E N 1.400 121.600 120.200 0.000 0.000 2.038 197 E HA -0.234 4.117 4.350 0.002 0.000 0.195 197 E C 1.010 177.614 176.600 0.007 0.000 1.000 197 E CA 1.719 58.122 56.400 0.005 0.000 0.803 197 E CB -0.212 29.489 29.700 0.003 0.000 0.750 197 E HN 0.309 nan 8.360 nan 0.000 0.448 198 D N -0.039 120.355 120.400 -0.009 0.000 2.133 198 D HA -0.172 4.469 4.640 0.002 0.000 0.192 198 D C 1.982 178.283 176.300 0.003 0.000 1.001 198 D CA 1.655 55.640 54.000 -0.025 0.000 0.844 198 D CB -0.568 40.192 40.800 -0.066 0.000 0.944 198 D HN 0.132 nan 8.370 nan 0.000 0.447 199 S N -0.601 115.104 115.700 0.008 0.000 2.423 199 S HA -0.092 4.380 4.470 0.002 0.000 0.231 199 S C 1.913 176.572 174.600 0.098 0.000 1.014 199 S CA 0.399 58.630 58.200 0.053 0.000 0.965 199 S CB -0.049 63.170 63.200 0.032 0.000 0.785 199 S HN 0.081 nan 8.310 nan 0.000 0.495 200 I N 2.064 122.673 120.570 0.064 0.000 2.193 200 I HA -0.010 4.161 4.170 0.002 0.000 0.240 200 I C 2.953 179.115 176.117 0.076 0.000 1.084 200 I CA 1.333 62.670 61.300 0.062 0.000 1.365 200 I CB -1.972 36.051 38.000 0.038 0.000 1.064 200 I HN 0.380 nan 8.210 nan 0.000 0.410 201 A N 0.234 123.097 122.820 0.071 0.000 1.972 201 A HA -0.255 4.067 4.320 0.002 0.000 0.219 201 A C 2.286 179.938 177.584 0.113 0.000 1.169 201 A CA 1.430 53.511 52.037 0.072 0.000 0.635 201 A CB -1.018 18.012 19.000 0.049 0.000 0.810 201 A HN 0.387 nan 8.150 nan 0.000 0.446 202 F N 0.233 120.159 119.950 -0.040 0.000 2.206 202 F HA -0.034 4.495 4.527 0.002 0.000 0.298 202 F C 2.654 178.473 175.800 0.032 0.000 1.090 202 F CA 1.392 59.358 58.000 -0.056 0.000 1.323 202 F CB -0.269 38.626 39.000 -0.176 0.000 1.028 202 F HN 0.222 nan 8.300 nan 0.000 0.492 203 S N 0.091 115.871 115.700 0.132 0.000 2.400 203 S HA -0.189 4.283 4.470 0.002 0.000 0.232 203 S C 2.246 176.852 174.600 0.009 0.000 1.025 203 S CA 1.314 59.561 58.200 0.077 0.000 0.993 203 S CB -0.265 63.006 63.200 0.118 0.000 0.808 203 S HN 0.428 nan 8.310 nan 0.000 0.478 204 R N -0.908 119.605 120.500 0.023 0.000 2.073 204 R HA 0.011 4.352 4.340 0.002 0.000 0.229 204 R C 2.042 178.341 176.300 -0.001 0.000 1.120 204 R CA 1.404 57.517 56.100 0.022 0.000 0.967 204 R CB -0.521 29.800 30.300 0.035 0.000 0.862 204 R HN 0.499 nan 8.270 nan 0.000 0.436 205 F N 1.815 121.650 119.950 -0.191 0.000 2.091 205 F HA -0.235 4.293 4.527 0.002 0.000 0.299 205 F C 1.924 177.574 175.800 -0.249 0.000 1.103 205 F CA 1.554 59.418 58.000 -0.227 0.000 1.228 205 F CB -0.173 38.580 39.000 -0.411 0.000 0.984 205 F HN -0.076 nan 8.300 nan 0.000 0.477 206 L N -0.261 120.746 121.223 -0.359 0.000 2.046 206 L HA -0.228 4.113 4.340 0.002 0.000 0.208 206 L C 2.492 179.262 176.870 -0.166 0.000 1.077 206 L CA 1.891 56.430 54.840 -0.500 0.000 0.747 206 L CB -0.921 40.735 42.059 -0.672 0.000 0.896 206 L HN 0.254 nan 8.230 nan 0.000 0.432 207 E N 0.276 120.441 120.200 -0.057 0.000 2.047 207 E HA -0.261 4.090 4.350 0.002 0.000 0.191 207 E C 2.164 178.729 176.600 -0.059 0.000 0.987 207 E CA 1.251 57.655 56.400 0.006 0.000 0.799 207 E CB -0.123 29.597 29.700 0.034 0.000 0.752 207 E HN 0.377 nan 8.360 nan 0.000 0.449 208 F N 1.489 121.301 119.950 -0.229 0.000 2.120 208 F HA -0.265 4.263 4.527 0.002 0.000 0.300 208 F C 2.223 177.842 175.800 -0.301 0.000 1.095 208 F CA 2.121 59.947 58.000 -0.290 0.000 1.249 208 F CB -0.654 38.169 39.000 -0.295 0.000 0.995 208 F HN -0.049 nan 8.300 nan 0.000 0.480 209 T N 0.376 114.685 114.554 -0.408 0.000 2.674 209 T HA -0.198 4.153 4.350 0.002 0.000 0.265 209 T C 1.446 176.030 174.700 -0.193 0.000 1.039 209 T CA 1.640 63.553 62.100 -0.311 0.000 1.150 209 T CB -0.527 68.260 68.868 -0.136 0.000 0.864 209 T HN 0.278 nan 8.240 nan 0.000 0.427 210 D N 1.176 121.553 120.400 -0.039 0.000 2.149 210 D HA -0.117 4.524 4.640 0.002 0.000 0.194 210 D C 2.168 178.330 176.300 -0.230 0.000 1.001 210 D CA 0.972 54.941 54.000 -0.051 0.000 0.849 210 D CB -0.525 40.328 40.800 0.088 0.000 0.939 210 D HN 0.221 nan 8.370 nan 0.000 0.449 211 N N 0.615 119.085 118.700 -0.382 0.000 2.069 211 N HA -0.141 4.601 4.740 0.002 0.000 0.191 211 N C 1.820 177.003 175.510 -0.544 0.000 1.031 211 N CA 0.862 53.512 53.050 -0.668 0.000 0.852 211 N CB -0.352 37.322 38.487 -1.354 0.000 1.018 211 N HN 0.418 nan 8.380 nan 0.000 0.423 212 Q N 0.083 119.598 119.800 -0.474 0.000 2.170 212 Q HA -0.006 4.336 4.340 0.002 0.000 0.203 212 Q C 2.116 178.050 176.000 -0.110 0.000 0.976 212 Q CA 0.699 56.463 55.803 -0.064 0.000 0.858 212 Q CB -0.030 28.758 28.738 0.083 0.000 0.907 212 Q HN 0.385 nan 8.270 nan 0.000 0.433 213 L N 0.351 121.394 121.223 -0.300 0.000 2.072 213 L HA -0.163 4.178 4.340 0.002 0.000 0.205 213 L C 2.265 178.991 176.870 -0.239 0.000 1.079 213 L CA 1.050 55.664 54.840 -0.376 0.000 0.752 213 L CB -0.295 41.465 42.059 -0.498 0.000 0.906 213 L HN 0.107 nan 8.230 nan 0.000 0.436 214 K N 0.137 120.423 120.400 -0.191 0.000 2.009 214 K HA -0.271 4.051 4.320 0.002 0.000 0.210 214 K C 2.012 178.589 176.600 -0.038 0.000 1.049 214 K CA 1.796 58.017 56.287 -0.111 0.000 0.929 214 K CB -0.230 32.223 32.500 -0.079 0.000 0.714 214 K HN 0.287 nan 8.250 nan 0.000 0.440 215 E N 1.131 121.339 120.200 0.014 0.000 2.070 215 E HA -0.214 4.137 4.350 0.002 0.000 0.197 215 E C 2.094 178.673 176.600 -0.035 0.000 1.004 215 E CA 1.171 57.624 56.400 0.088 0.000 0.805 215 E CB -0.033 29.854 29.700 0.311 0.000 0.744 215 E HN 0.211 nan 8.360 nan 0.000 0.451 216 L N 0.020 121.188 121.223 -0.092 0.000 2.046 216 L HA -0.157 4.185 4.340 0.002 0.000 0.208 216 L C 2.583 179.596 176.870 0.239 0.000 1.077 216 L CA 1.040 55.841 54.840 -0.065 0.000 0.747 216 L CB -0.368 41.610 42.059 -0.134 0.000 0.896 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 A N -0.356 122.592 122.820 0.213 0.000 2.015 217 A HA -0.171 4.151 4.320 0.002 0.000 0.219 217 A C 2.324 179.953 177.584 0.075 0.000 1.163 217 A CA 2.092 54.254 52.037 0.208 0.000 0.646 217 A CB -0.655 18.384 19.000 0.066 0.000 0.806 217 A HN 0.537 nan 8.150 nan 0.000 0.448 218 T N -3.084 111.466 114.554 -0.007 0.000 3.021 218 T HA 0.061 4.412 4.350 0.002 0.000 0.245 218 T C 1.951 176.578 174.700 -0.122 0.000 1.028 218 T CA 0.540 62.613 62.100 -0.044 0.000 1.139 218 T CB -0.255 68.593 68.868 -0.034 0.000 0.884 218 T HN 0.425 nan 8.240 nan 0.000 0.457 219 R N 0.522 120.858 120.500 -0.274 0.000 2.105 219 R HA -0.035 4.306 4.340 0.002 0.000 0.239 219 R C 0.065 175.968 176.300 -0.663 0.000 1.135 219 R CA 1.241 56.968 56.100 -0.621 0.000 0.967 219 R CB -0.264 29.343 30.300 -1.155 0.000 0.861 219 R HN 0.481 nan 8.270 nan 0.000 0.442 220 Y N -0.450 119.917 120.300 0.111 0.000 2.511 220 Y HA 0.271 4.823 4.550 0.003 0.000 0.356 220 Y C -1.863 174.080 175.900 0.071 0.000 1.002 220 Y CA -2.901 55.281 58.100 0.137 0.000 1.127 220 Y CB 0.901 39.542 38.460 0.302 0.000 1.137 220 Y HN -0.007 nan 8.280 nan 0.000 0.652 221 P HA -0.100 nan 4.420 nan 0.000 0.230 221 P C 1.283 178.607 177.300 0.041 0.000 1.158 221 P CA 1.240 64.380 63.100 0.066 0.000 0.769 221 P CB 0.076 31.800 31.700 0.039 0.000 0.807 222 T N -3.417 111.169 114.554 0.053 0.000 3.148 222 T HA 0.039 4.390 4.350 0.002 0.000 0.253 222 T C 0.871 175.535 174.700 -0.060 0.000 1.134 222 T CA -0.273 61.838 62.100 0.017 0.000 1.051 222 T CB -1.076 67.820 68.868 0.047 0.000 0.959 222 T HN -0.065 nan 8.240 nan 0.000 0.525 223 V N 2.327 122.142 119.914 -0.164 0.000 2.720 223 V HA 0.109 4.230 4.120 0.002 0.000 0.307 223 V C 0.826 176.768 176.094 -0.253 0.000 1.071 223 V CA 0.290 62.327 62.300 -0.439 0.000 1.199 223 V CB 0.463 31.727 31.823 -0.931 0.000 0.900 223 V HN 0.335 nan 8.190 nan 0.000 0.494 224 K N 3.925 124.186 120.400 -0.231 0.000 2.354 224 K HA 0.297 4.618 4.320 0.002 0.000 0.194 224 K C -0.035 176.429 176.600 -0.226 0.000 1.038 224 K CA 0.471 56.673 56.287 -0.142 0.000 1.052 224 K CB 0.245 32.727 32.500 -0.031 0.000 0.861 224 K HN 0.925 nan 8.250 nan 0.000 0.535 225 D N -1.006 119.181 120.400 -0.356 0.000 2.803 225 D HA 0.290 4.931 4.640 0.002 0.000 0.218 225 D C -1.646 174.537 176.300 -0.194 0.000 1.245 225 D CA -0.530 53.329 54.000 -0.235 0.000 0.821 225 D CB 0.981 41.435 40.800 -0.576 0.000 1.626 225 D HN -0.250 nan 8.370 nan 0.000 0.487 226 F N 2.557 122.523 119.950 0.028 0.000 2.444 226 F HA 0.489 5.018 4.527 0.003 0.000 0.342 226 F C -0.744 175.152 175.800 0.160 0.000 1.121 226 F CA -0.651 57.359 58.000 0.016 0.000 0.997 226 F CB 1.480 40.406 39.000 -0.123 0.000 1.130 226 F HN 0.359 nan 8.300 nan 0.000 0.454 227 W N 6.576 127.941 121.300 0.108 0.000 2.338 227 W HA 0.563 5.225 4.660 0.003 0.000 0.315 227 W C -1.546 174.980 176.519 0.011 0.000 1.005 227 W CA -1.017 56.452 57.345 0.207 0.000 1.380 227 W CB 0.558 30.215 29.460 0.328 0.000 1.235 227 W HN 0.294 nan 8.180 nan 0.000 0.409 228 F N 4.741 124.587 119.950 -0.172 0.000 2.389 228 F HA 0.280 4.809 4.527 0.003 0.000 0.337 228 F C 0.749 176.251 175.800 -0.498 0.000 1.112 228 F CA 0.410 58.291 58.000 -0.198 0.000 1.192 228 F CB 0.822 39.739 39.000 -0.138 0.000 1.185 228 F HN 0.179 nan 8.300 nan 0.000 0.552 229 D N -0.364 119.937 120.400 -0.165 0.000 2.579 229 D HA 0.435 5.076 4.640 0.002 0.000 0.257 229 D C 0.029 176.247 176.300 -0.136 0.000 1.176 229 D CA 0.004 53.922 54.000 -0.135 0.000 0.914 229 D CB 1.911 42.664 40.800 -0.079 0.000 1.431 229 D HN 0.693 nan 8.370 nan 0.000 0.454 230 G N 0.699 109.317 108.800 -0.304 0.000 2.295 230 G HA2 -0.209 3.753 3.960 0.002 0.000 0.287 230 G HA3 -0.209 3.753 3.960 0.002 0.000 0.287 230 G C 0.490 174.917 174.900 -0.787 0.000 1.055 230 G CA 0.994 45.450 45.100 -1.074 0.000 0.922 230 G HN 0.746 nan 8.290 nan 0.000 0.503 231 T N -3.819 110.431 114.554 -0.506 0.000 3.228 231 T HA 0.338 4.689 4.350 0.002 0.000 0.278 231 T C 1.284 175.926 174.700 -0.096 0.000 1.014 231 T CA 0.578 62.548 62.100 -0.216 0.000 0.904 231 T CB -0.372 68.450 68.868 -0.077 0.000 1.110 231 T HN 0.990 nan 8.240 nan 0.000 0.541 232 W N 0.295 121.639 121.300 0.074 0.000 3.197 232 W HA 0.497 5.158 4.660 0.002 0.000 0.274 232 W C -0.631 175.932 176.519 0.074 0.000 1.297 232 W CA -1.039 56.351 57.345 0.076 0.000 1.662 232 W CB -0.341 29.181 29.460 0.103 0.000 1.106 232 W HN -0.082 nan 8.180 nan 0.000 0.663 233 D N 1.065 121.490 120.400 0.042 0.000 2.382 233 D HA 0.161 4.803 4.640 0.002 0.000 0.240 233 D C 1.564 177.874 176.300 0.017 0.000 1.146 233 D CA 0.782 54.844 54.000 0.103 0.000 0.897 233 D CB 1.537 42.356 40.800 0.032 0.000 1.197 233 D HN 0.075 nan 8.370 nan 0.000 0.432 234 A N 1.702 124.524 122.820 0.003 0.000 1.940 234 A HA -0.209 4.113 4.320 0.002 0.000 0.219 234 A C 2.124 179.606 177.584 -0.170 0.000 1.176 234 A CA 2.191 54.197 52.037 -0.052 0.000 0.631 234 A CB -0.709 18.267 19.000 -0.042 0.000 0.814 234 A HN 0.607 nan 8.150 nan 0.000 0.446 235 S N -0.049 115.454 115.700 -0.329 0.000 2.372 235 S HA -0.210 4.261 4.470 0.002 0.000 0.227 235 S C 1.724 176.010 174.600 -0.523 0.000 1.044 235 S CA 1.854 59.642 58.200 -0.688 0.000 1.050 235 S CB -1.168 61.320 63.200 -1.187 0.000 0.901 235 S HN 0.337 nan 8.310 nan 0.000 0.447 236 V N 2.429 122.195 119.914 -0.246 0.000 2.407 236 V HA -0.078 4.043 4.120 0.002 0.000 0.245 236 V C 2.684 178.753 176.094 -0.041 0.000 1.041 236 V CA 1.687 63.950 62.300 -0.061 0.000 1.040 236 V CB -0.725 31.094 31.823 -0.008 0.000 0.671 236 V HN 0.458 nan 8.190 nan 0.000 0.455 237 K N 0.551 120.930 120.400 -0.035 0.000 2.044 237 K HA -0.220 4.101 4.320 0.002 0.000 0.210 237 K C 2.025 178.630 176.600 0.007 0.000 1.049 237 K CA 1.511 57.799 56.287 0.001 0.000 0.927 237 K CB -0.291 32.221 32.500 0.019 0.000 0.713 237 K HN 0.371 nan 8.250 nan 0.000 0.443 238 K N 0.572 120.956 120.400 -0.027 0.000 2.574 238 K HA -0.033 4.288 4.320 0.002 0.000 0.193 238 K C 0.672 177.326 176.600 0.089 0.000 1.035 238 K CA 0.444 56.735 56.287 0.007 0.000 0.982 238 K CB 0.062 32.529 32.500 -0.054 0.000 0.795 238 K HN 0.155 nan 8.250 nan 0.000 0.491 239 N N -0.559 118.187 118.700 0.076 0.000 2.377 239 N HA 0.037 4.778 4.740 0.002 0.000 0.259 239 N C 0.970 176.416 175.510 -0.106 0.000 1.332 239 N CA 0.064 53.183 53.050 0.114 0.000 0.877 239 N CB 1.304 39.840 38.487 0.081 0.000 1.299 239 N HN 0.154 nan 8.380 nan 0.000 0.501 240 G N 1.686 110.493 108.800 0.010 0.000 2.663 240 G HA2 -0.300 3.661 3.960 0.002 0.000 0.222 240 G HA3 -0.300 3.661 3.960 0.002 0.000 0.222 240 G C 1.449 176.177 174.900 -0.287 0.000 1.146 240 G CA 1.340 46.410 45.100 -0.051 0.000 0.764 240 G HN 0.631 nan 8.290 nan 0.000 0.608 241 W N -0.100 120.877 121.300 -0.538 0.000 2.290 241 W HA -0.222 4.440 4.660 0.003 0.000 0.311 241 W C 2.100 178.327 176.519 -0.487 0.000 1.238 241 W CA 1.205 57.812 57.345 -1.230 0.000 1.255 241 W CB -1.316 27.535 29.460 -1.015 0.000 1.145 241 W HN 0.342 nan 8.180 nan 0.000 0.506 242 W N 3.693 123.979 121.300 -1.691 0.000 2.381 242 W HA -0.183 4.479 4.660 0.002 0.000 0.301 242 W C 3.104 179.215 176.519 -0.680 0.000 1.205 242 W CA 3.740 60.213 57.345 -1.453 0.000 1.285 242 W CB -0.635 27.899 29.460 -1.544 0.000 1.133 242 W HN 0.010 nan 8.180 nan 0.000 0.521 243 T N -0.966 113.302 114.554 -0.475 0.000 2.684 243 T HA -0.219 4.133 4.350 0.002 0.000 0.267 243 T C 1.940 176.250 174.700 -0.650 0.000 1.036 243 T CA 2.117 63.873 62.100 -0.573 0.000 1.148 243 T CB -1.131 67.570 68.868 -0.279 0.000 0.863 243 T HN 0.171 nan 8.240 nan 0.000 0.436 244 A N 1.552 124.112 122.820 -0.434 0.000 1.902 244 A HA -0.117 4.204 4.320 0.002 0.000 0.217 244 A C 2.234 179.622 177.584 -0.327 0.000 1.181 244 A CA 2.218 54.079 52.037 -0.292 0.000 0.623 244 A CB -1.293 17.670 19.000 -0.061 0.000 0.818 244 A HN 0.877 nan 8.150 nan 0.000 0.443 245 H N -0.045 118.744 119.070 -0.469 0.000 2.326 245 H HA 0.100 4.658 4.556 0.002 0.000 0.301 245 H C 2.076 177.054 175.328 -0.583 0.000 1.081 245 H CA 1.920 57.717 56.048 -0.419 0.000 1.334 245 H CB -0.410 29.147 29.762 -0.341 0.000 1.385 245 H HN 0.342 nan 8.280 nan 0.000 0.504 246 A N 0.832 122.908 122.820 -1.240 0.000 1.917 246 A HA -0.279 4.043 4.320 0.002 0.000 0.219 246 A C 2.405 179.459 177.584 -0.882 0.000 1.182 246 A CA 2.005 53.261 52.037 -1.303 0.000 0.633 246 A CB -0.919 17.023 19.000 -1.765 0.000 0.819 246 A HN 0.757 nan 8.150 nan 0.000 0.448 247 E N -0.691 119.068 120.200 -0.735 0.000 2.023 247 E HA -0.347 4.005 4.350 0.002 0.000 0.196 247 E C 2.202 178.572 176.600 -0.383 0.000 1.003 247 E CA 1.784 57.892 56.400 -0.487 0.000 0.809 247 E CB -0.244 29.218 29.700 -0.398 0.000 0.755 247 E HN 0.625 nan 8.360 nan 0.000 0.449 248 Q N 0.575 120.159 119.800 -0.360 0.000 2.077 248 Q HA -0.229 4.112 4.340 0.002 0.000 0.206 248 Q C 2.179 178.019 176.000 -0.267 0.000 0.989 248 Q CA 2.473 58.126 55.803 -0.250 0.000 0.853 248 Q CB -0.421 28.210 28.738 -0.178 0.000 0.907 248 Q HN 0.456 nan 8.270 nan 0.000 0.418 249 M N -0.739 118.617 119.600 -0.406 0.000 2.086 249 M HA -0.150 4.332 4.480 0.002 0.000 0.261 249 M C 1.830 177.947 176.300 -0.306 0.000 1.067 249 M CA 1.557 56.638 55.300 -0.364 0.000 1.116 249 M CB -0.094 32.163 32.600 -0.571 0.000 1.348 249 M HN 0.414 nan 8.290 nan 0.000 0.407 250 L N -0.063 120.931 121.223 -0.381 0.000 2.093 250 L HA -0.213 4.129 4.340 0.002 0.000 0.208 250 L C 2.352 179.098 176.870 -0.206 0.000 1.085 250 L CA 1.213 55.842 54.840 -0.352 0.000 0.755 250 L CB -0.506 41.240 42.059 -0.523 0.000 0.904 250 L HN 0.297 nan 8.230 nan 0.000 0.435 251 K N -0.154 120.136 120.400 -0.184 0.000 2.148 251 K HA -0.149 4.173 4.320 0.002 0.000 0.204 251 K C 1.928 178.473 176.600 -0.091 0.000 1.050 251 K CA 0.984 57.203 56.287 -0.114 0.000 0.942 251 K CB 0.019 32.453 32.500 -0.110 0.000 0.724 251 K HN 0.353 nan 8.250 nan 0.000 0.446 252 E N 0.866 121.002 120.200 -0.107 0.000 2.031 252 E HA -0.156 4.195 4.350 0.002 0.000 0.193 252 E C 1.950 178.510 176.600 -0.066 0.000 0.994 252 E CA 1.018 57.371 56.400 -0.078 0.000 0.800 252 E CB -0.025 29.627 29.700 -0.080 0.000 0.752 252 E HN 0.212 nan 8.360 nan 0.000 0.447 253 L N 0.351 121.523 121.223 -0.084 0.000 2.217 253 L HA -0.042 4.299 4.340 0.002 0.000 0.211 253 L C 0.428 177.279 176.870 -0.032 0.000 1.107 253 L CA 0.391 55.194 54.840 -0.061 0.000 0.783 253 L CB 0.338 42.347 42.059 -0.083 0.000 0.919 253 L HN -0.066 nan 8.230 nan 0.000 0.442 254 V N 0.363 120.258 119.914 -0.030 0.000 2.385 254 V HA 0.274 4.396 4.120 0.002 0.000 0.277 254 V C -2.388 173.700 176.094 -0.011 0.000 1.012 254 V CA -1.511 60.788 62.300 -0.001 0.000 0.832 254 V CB 1.097 32.947 31.823 0.045 0.000 1.028 254 V HN -0.062 nan 8.190 nan 0.000 0.436 255 P HA 0.235 nan 4.420 nan 0.000 0.263 255 P C 1.092 178.385 177.300 -0.011 0.000 1.195 255 P CA 1.311 64.403 63.100 -0.014 0.000 0.762 255 P CB 0.660 32.354 31.700 -0.009 0.000 0.799 256 G N 1.624 110.414 108.800 -0.016 0.000 2.179 256 G HA2 -0.239 3.723 3.960 0.002 0.000 0.260 256 G HA3 -0.239 3.723 3.960 0.002 0.000 0.260 256 G C 0.268 175.155 174.900 -0.021 0.000 0.977 256 G CA -0.053 45.037 45.100 -0.016 0.000 0.641 256 G HN 0.643 nan 8.290 nan 0.000 0.533 257 V N 0.794 120.699 119.914 -0.014 0.000 3.096 257 V HA 0.599 4.720 4.120 0.002 0.000 0.306 257 V C 0.890 176.973 176.094 -0.019 0.000 1.088 257 V CA 0.651 62.950 62.300 -0.001 0.000 1.129 257 V CB 1.380 33.239 31.823 0.060 0.000 1.014 257 V HN 1.528 nan 8.190 nan 0.000 0.486 258 A N 6.879 129.687 122.820 -0.020 0.000 2.337 258 A HA 0.815 5.137 4.320 0.002 0.000 0.329 258 A C -0.883 176.779 177.584 0.130 0.000 1.146 258 A CA -0.659 51.360 52.037 -0.030 0.000 0.800 258 A CB 0.921 19.752 19.000 -0.281 0.000 1.220 258 A HN 0.620 nan 8.150 nan 0.000 0.472 259 I N 2.894 123.522 120.570 0.097 0.000 2.498 259 I HA 0.252 4.424 4.170 0.002 0.000 0.290 259 I C -0.666 175.336 176.117 -0.192 0.000 1.032 259 I CA -0.775 60.568 61.300 0.071 0.000 1.073 259 I CB 1.726 39.705 38.000 -0.036 0.000 1.251 259 I HN 0.880 nan 8.210 nan 0.000 0.426 260 N N 3.549 122.091 118.700 -0.263 0.000 2.513 260 N HA 0.058 4.799 4.740 0.002 0.000 0.274 260 N C 0.863 176.052 175.510 -0.535 0.000 1.189 260 N CA -0.267 52.325 53.050 -0.763 0.000 0.975 260 N CB 1.052 39.174 38.487 -0.609 0.000 1.157 260 N HN 0.600 nan 8.380 nan 0.000 0.465 261 S N 1.041 116.416 115.700 -0.541 0.000 2.399 261 S HA -0.229 4.242 4.470 0.002 0.000 0.231 261 S C 1.681 175.919 174.600 -0.603 0.000 1.022 261 S CA 0.815 58.745 58.200 -0.450 0.000 0.983 261 S CB -0.398 62.611 63.200 -0.318 0.000 0.803 261 S HN 0.727 nan 8.310 nan 0.000 0.480 262 R N 0.485 120.625 120.500 -0.600 0.000 2.200 262 R HA -0.041 4.300 4.340 0.002 0.000 0.234 262 R C 2.233 178.260 176.300 -0.455 0.000 1.127 262 R CA 1.181 56.876 56.100 -0.676 0.000 0.989 262 R CB -0.492 29.552 30.300 -0.426 0.000 0.869 262 R HN 0.522 nan 8.270 nan 0.000 0.459 263 L N 0.764 121.749 121.223 -0.397 0.000 2.046 263 L HA -0.087 4.255 4.340 0.002 0.000 0.208 263 L C 0.349 176.998 176.870 -0.369 0.000 1.077 263 L CA 1.620 56.211 54.840 -0.415 0.000 0.747 263 L CB -0.115 41.522 42.059 -0.704 0.000 0.896 263 L HN 0.004 nan 8.230 nan 0.000 0.432 264 R N 0.652 120.922 120.500 -0.382 0.000 2.349 264 R HA 0.613 4.955 4.340 0.002 0.000 0.299 264 R C -0.589 175.587 176.300 -0.205 0.000 1.027 264 R CA 0.339 56.259 56.100 -0.301 0.000 0.958 264 R CB 1.041 31.161 30.300 -0.300 0.000 1.047 264 R HN 0.333 nan 8.270 nan 0.000 0.468 265 A N 2.501 125.244 122.820 -0.128 0.000 2.414 265 A HA 0.386 4.708 4.320 0.002 0.000 0.306 265 A C -0.541 177.041 177.584 -0.003 0.000 1.054 265 A CA -0.903 51.104 52.037 -0.049 0.000 0.724 265 A CB 1.317 20.306 19.000 -0.019 0.000 1.267 265 A HN 0.742 nan 8.150 nan 0.000 0.418 266 D N 0.482 120.906 120.400 0.040 0.000 2.478 266 D HA 0.174 4.815 4.640 0.002 0.000 0.274 266 D C -0.090 176.307 176.300 0.161 0.000 1.234 266 D CA -0.166 53.895 54.000 0.102 0.000 1.069 266 D CB 0.103 40.947 40.800 0.073 0.000 1.113 266 D HN 0.325 nan 8.370 nan 0.000 0.571 267 D N -1.030 119.494 120.400 0.206 0.000 2.263 267 D HA -0.105 4.536 4.640 0.002 0.000 0.208 267 D C 1.083 177.468 176.300 0.141 0.000 0.971 267 D CA 1.023 55.162 54.000 0.232 0.000 0.867 267 D CB -0.021 40.872 40.800 0.155 0.000 0.929 267 D HN 0.287 nan 8.370 nan 0.000 0.492 268 K N -0.505 119.953 120.400 0.097 0.000 2.374 268 K HA 0.286 4.608 4.320 0.002 0.000 0.196 268 K C 1.255 177.892 176.600 0.063 0.000 1.023 268 K CA 0.411 56.740 56.287 0.069 0.000 1.103 268 K CB 0.863 33.394 32.500 0.052 0.000 0.848 268 K HN 0.179 nan 8.250 nan 0.000 0.528 269 G N 1.821 110.663 108.800 0.070 0.000 2.159 269 G HA2 -0.283 3.678 3.960 0.002 0.000 0.256 269 G HA3 -0.283 3.678 3.960 0.002 0.000 0.256 269 G C -0.084 174.849 174.900 0.055 0.000 0.977 269 G CA 0.114 45.247 45.100 0.055 0.000 0.652 269 G HN 0.213 nan 8.290 nan 0.000 0.531 270 K N 0.907 121.341 120.400 0.058 0.000 2.258 270 K HA 0.626 4.947 4.320 0.002 0.000 0.284 270 K C 0.923 177.560 176.600 0.062 0.000 1.051 270 K CA -0.156 56.170 56.287 0.066 0.000 0.923 270 K CB 0.486 33.026 32.500 0.067 0.000 1.046 270 K HN 0.427 nan 8.250 nan 0.000 0.474 271 R N 1.809 122.362 120.500 0.088 0.000 2.643 271 R HA 0.382 4.724 4.340 0.002 0.000 0.272 271 R C 0.476 176.860 176.300 0.140 0.000 0.995 271 R CA -0.763 55.374 56.100 0.061 0.000 1.032 271 R CB 1.014 31.370 30.300 0.093 0.000 1.126 271 R HN 0.807 nan 8.270 nan 0.000 0.505 272 H N -0.176 118.839 119.070 -0.092 0.000 4.793 272 H HA -0.284 4.273 4.556 0.002 0.000 0.067 272 H C -0.304 174.770 175.328 -0.423 0.000 0.575 272 H CA 2.244 58.147 56.048 -0.242 0.000 1.074 272 H CB -0.943 28.744 29.762 -0.124 0.000 0.820 272 H HN 0.382 nan 8.280 nan 0.000 0.816 273 F N 3.094 123.049 119.950 0.009 0.000 2.443 273 F HA 0.266 4.795 4.527 0.002 0.000 0.335 273 F C 0.774 176.550 175.800 -0.040 0.000 1.104 273 F CA -0.620 57.337 58.000 -0.071 0.000 1.013 273 F CB 1.246 40.182 39.000 -0.108 0.000 1.136 273 F HN 0.200 nan 8.300 nan 0.000 0.470 274 D N 0.143 120.610 120.400 0.111 0.000 2.414 274 D HA 0.093 4.734 4.640 0.002 0.000 0.259 274 D C 0.760 177.107 176.300 0.078 0.000 1.269 274 D CA -0.489 53.552 54.000 0.068 0.000 1.028 274 D CB 0.343 41.161 40.800 0.030 0.000 1.093 274 D HN 0.322 nan 8.370 nan 0.000 0.545 275 S N -1.155 114.577 115.700 0.053 0.000 2.515 275 S HA -0.038 4.434 4.470 0.002 0.000 0.231 275 S C 0.699 175.321 174.600 0.036 0.000 0.987 275 S CA 0.051 58.277 58.200 0.043 0.000 0.936 275 S CB -0.443 62.778 63.200 0.035 0.000 0.766 275 S HN 0.421 nan 8.310 nan 0.000 0.528 276 N N 1.016 119.740 118.700 0.040 0.000 2.327 276 N HA 0.183 4.924 4.740 0.002 0.000 0.231 276 N C 1.060 176.601 175.510 0.053 0.000 1.130 276 N CA 0.461 53.534 53.050 0.038 0.000 0.845 276 N CB 0.572 39.078 38.487 0.031 0.000 1.073 276 N HN 0.439 nan 8.380 nan 0.000 0.496 277 G N 1.236 110.074 108.800 0.065 0.000 2.186 277 G HA2 -0.349 3.613 3.960 0.002 0.000 0.266 277 G HA3 -0.349 3.613 3.960 0.002 0.000 0.266 277 G C 0.207 175.208 174.900 0.170 0.000 0.982 277 G CA 0.213 45.353 45.100 0.068 0.000 0.670 277 G HN 0.366 nan 8.290 nan 0.000 0.533 278 R N -0.685 119.918 120.500 0.171 0.000 2.346 278 R HA 0.564 4.906 4.340 0.002 0.000 0.311 278 R C 0.270 176.602 176.300 0.052 0.000 0.983 278 R CA -1.053 55.135 56.100 0.147 0.000 0.880 278 R CB 1.328 31.668 30.300 0.066 0.000 1.100 278 R HN 0.172 nan 8.270 nan 0.000 0.453 279 L N 3.617 124.756 121.223 -0.140 0.000 2.499 279 L HA 0.089 4.431 4.340 0.002 0.000 0.273 279 L C -0.478 176.158 176.870 -0.391 0.000 1.195 279 L CA 1.213 55.643 54.840 -0.684 0.000 0.882 279 L CB 0.312 41.917 42.059 -0.756 0.000 1.133 279 L HN 0.567 nan 8.230 nan 0.000 0.483 280 M N 4.256 123.598 119.600 -0.431 0.000 2.478 280 M HA 0.660 5.141 4.480 0.002 0.000 0.327 280 M C 0.667 176.771 176.300 -0.326 0.000 1.187 280 M CA 0.029 55.154 55.300 -0.291 0.000 1.022 280 M CB 1.582 34.036 32.600 -0.242 0.000 1.629 280 M HN 0.880 nan 8.290 nan 0.000 0.461 281 G N 1.391 110.034 108.800 -0.262 0.000 2.728 281 G HA2 -0.162 3.799 3.960 0.002 0.000 0.294 281 G HA3 -0.162 3.799 3.960 0.002 0.000 0.294 281 G C -0.502 174.281 174.900 -0.194 0.000 1.342 281 G CA -0.419 44.519 45.100 -0.271 0.000 0.866 281 G HN 0.765 nan 8.290 nan 0.000 0.534 282 D N -0.359 119.948 120.400 -0.154 0.000 2.367 282 D HA 0.260 4.901 4.640 0.002 0.000 0.207 282 D C 0.673 177.072 176.300 0.164 0.000 1.034 282 D CA 2.020 56.020 54.000 -0.001 0.000 0.861 282 D CB 0.291 41.099 40.800 0.013 0.000 0.943 282 D HN 0.701 nan 8.370 nan 0.000 0.515 283 Y N -1.884 118.400 120.300 -0.027 0.000 2.620 283 Y HA 0.384 4.936 4.550 0.002 0.000 0.331 283 Y C -0.915 175.092 175.900 0.179 0.000 1.173 283 Y CA -1.321 56.863 58.100 0.139 0.000 1.076 283 Y CB 0.875 39.449 38.460 0.190 0.000 1.336 283 Y HN -0.389 nan 8.280 nan 0.000 0.459 284 E N 1.392 121.853 120.200 0.435 0.000 2.313 284 E HA 0.366 4.718 4.350 0.002 0.000 0.276 284 E C -0.396 176.561 176.600 0.595 0.000 1.031 284 E CA 0.366 56.962 56.400 0.327 0.000 0.857 284 E CB 1.489 31.437 29.700 0.413 0.000 1.040 284 E HN 0.804 nan 8.360 nan 0.000 0.408 285 S N 1.655 117.629 115.700 0.456 0.000 2.977 285 S HA 0.268 4.739 4.470 0.002 0.000 0.250 285 S C 0.901 175.816 174.600 0.525 0.000 1.005 285 S CA -0.132 58.428 58.200 0.600 0.000 1.081 285 S CB 0.595 64.017 63.200 0.369 0.000 1.018 285 S HN 0.453 nan 8.310 nan 0.000 0.539 286 G N 0.416 109.387 108.800 0.285 0.000 2.595 286 G HA2 0.134 4.096 3.960 0.002 0.000 0.213 286 G HA3 0.134 4.096 3.960 0.002 0.000 0.213 286 G C 0.067 174.986 174.900 0.032 0.000 1.141 286 G CA -0.193 44.901 45.100 -0.009 0.000 0.806 286 G HN 0.577 nan 8.290 nan 0.000 0.530 287 Y N 1.597 122.105 120.300 0.346 0.000 2.576 287 Y HA 0.290 4.842 4.550 0.002 0.000 0.348 287 Y C 0.505 176.631 175.900 0.377 0.000 1.212 287 Y CA -0.104 58.183 58.100 0.312 0.000 1.683 287 Y CB 0.143 38.803 38.460 0.333 0.000 1.484 287 Y HN 0.104 nan 8.280 nan 0.000 0.477 288 E N 3.601 124.046 120.200 0.409 0.000 2.145 288 E HA 0.336 4.688 4.350 0.002 0.000 0.262 288 E C -0.181 176.638 176.600 0.365 0.000 0.883 288 E CA -0.708 55.965 56.400 0.455 0.000 0.748 288 E CB 0.411 30.380 29.700 0.448 0.000 1.140 288 E HN 0.603 nan 8.360 nan 0.000 0.417 289 R N 2.397 123.100 120.500 0.338 0.000 3.641 289 R HA -0.227 4.115 4.340 0.002 0.000 0.286 289 R C -0.499 175.883 176.300 0.136 0.000 1.153 289 R CA 1.411 57.614 56.100 0.172 0.000 0.775 289 R CB -1.767 28.613 30.300 0.132 0.000 1.215 289 R HN 0.713 nan 8.270 nan 0.000 0.474 290 R N -1.200 119.415 120.500 0.191 0.000 2.709 290 R HA 0.643 4.985 4.340 0.002 0.000 0.270 290 R C -1.384 175.058 176.300 0.236 0.000 1.038 290 R CA -1.177 55.028 56.100 0.175 0.000 0.872 290 R CB 1.363 31.774 30.300 0.186 0.000 1.259 290 R HN -0.001 nan 8.270 nan 0.000 0.473 291 L N 0.915 122.191 121.223 0.088 0.000 2.393 291 L HA 0.635 4.977 4.340 0.002 0.000 0.260 291 L C -2.309 174.416 176.870 -0.241 0.000 1.002 291 L CA -2.415 52.319 54.840 -0.177 0.000 0.818 291 L CB 2.937 44.690 42.059 -0.511 0.000 1.369 291 L HN 0.586 nan 8.230 nan 0.000 0.412 292 P HA 0.000 nan 4.420 nan 0.000 0.271 292 P C -1.111 176.176 177.300 -0.022 0.000 1.216 292 P CA -0.170 62.690 63.100 -0.400 0.000 0.776 292 P CB 0.767 31.994 31.700 -0.788 0.000 0.881 293 D N 3.488 123.902 120.400 0.024 0.000 2.417 293 D HA 0.027 4.669 4.640 0.002 0.000 0.250 293 D C -1.489 174.835 176.300 0.040 0.000 1.166 293 D CA -1.489 52.548 54.000 0.063 0.000 0.881 293 D CB 0.945 41.762 40.800 0.029 0.000 1.164 293 D HN 0.134 nan 8.370 nan 0.000 0.467 294 P HA -0.043 nan 4.420 nan 0.000 0.237 294 P C 1.091 178.397 177.300 0.010 0.000 1.178 294 P CA 0.261 63.369 63.100 0.013 0.000 0.766 294 P CB 0.491 32.154 31.700 -0.061 0.000 0.876 295 V N -0.607 119.303 119.914 -0.006 0.000 2.788 295 V HA 0.058 4.179 4.120 0.002 0.000 0.241 295 V C 2.023 178.113 176.094 -0.007 0.000 1.083 295 V CA 1.296 63.595 62.300 -0.001 0.000 1.103 295 V CB -0.448 31.368 31.823 -0.012 0.000 0.800 295 V HN 0.020 nan 8.190 nan 0.000 0.476 296 K N -0.100 120.293 120.400 -0.012 0.000 2.262 296 K HA 0.044 4.365 4.320 0.002 0.000 0.200 296 K C 0.375 176.957 176.600 -0.029 0.000 1.049 296 K CA 0.715 56.993 56.287 -0.015 0.000 0.979 296 K CB 0.180 32.676 32.500 -0.006 0.000 0.773 296 K HN 0.322 nan 8.250 nan 0.000 0.474 297 D N 1.066 121.439 120.400 -0.046 0.000 2.738 297 D HA 0.094 4.736 4.640 0.002 0.000 0.246 297 D C 0.936 177.140 176.300 -0.161 0.000 1.270 297 D CA 0.069 54.021 54.000 -0.081 0.000 0.833 297 D CB 0.344 41.099 40.800 -0.075 0.000 1.040 297 D HN 0.071 nan 8.370 nan 0.000 0.487 298 L N 0.492 121.625 121.223 -0.150 0.000 2.456 298 L HA -0.169 4.173 4.340 0.002 0.000 0.224 298 L C 2.309 178.993 176.870 -0.312 0.000 1.148 298 L CA 0.833 55.528 54.840 -0.241 0.000 0.825 298 L CB -0.277 41.684 42.059 -0.164 0.000 0.937 298 L HN 0.080 nan 8.230 nan 0.000 0.450 299 K N 0.388 120.635 120.400 -0.256 0.000 2.173 299 K HA -0.198 4.124 4.320 0.002 0.000 0.207 299 K C 1.753 177.878 176.600 -0.790 0.000 1.046 299 K CA 1.878 57.958 56.287 -0.344 0.000 0.929 299 K CB -1.076 31.333 32.500 -0.152 0.000 0.720 299 K HN 0.316 nan 8.250 nan 0.000 0.453 300 V N 0.238 119.693 119.914 -0.765 0.000 2.867 300 V HA -0.184 3.938 4.120 0.002 0.000 0.260 300 V C 2.245 177.831 176.094 -0.846 0.000 1.099 300 V CA 1.828 63.455 62.300 -1.121 0.000 1.122 300 V CB -1.410 29.851 31.823 -0.937 0.000 0.708 300 V HN 0.595 nan 8.190 nan 0.000 0.490 301 T N -2.061 112.165 114.554 -0.547 0.000 3.098 301 T HA -0.114 4.237 4.350 0.002 0.000 0.266 301 T C 1.671 176.250 174.700 -0.201 0.000 1.145 301 T CA 1.429 63.347 62.100 -0.305 0.000 1.092 301 T CB -0.463 68.099 68.868 -0.510 0.000 0.908 301 T HN 0.664 nan 8.240 nan 0.000 0.526 302 Q N -0.043 119.533 119.800 -0.372 0.000 2.398 302 Q HA 0.198 4.539 4.340 0.002 0.000 0.204 302 Q C -0.063 176.033 176.000 0.160 0.000 0.932 302 Q CA 0.130 55.875 55.803 -0.095 0.000 0.916 302 Q CB 0.134 28.849 28.738 -0.038 0.000 1.024 302 Q HN 0.920 nan 8.270 nan 0.000 0.504 303 W N -0.847 120.596 121.300 0.240 0.000 2.975 303 W HA 0.505 5.166 4.660 0.002 0.000 0.342 303 W C -1.026 175.723 176.519 0.383 0.000 1.168 303 W CA -1.261 56.247 57.345 0.273 0.000 1.141 303 W CB 0.462 30.085 29.460 0.272 0.000 1.445 303 W HN -0.320 nan 8.180 nan 0.000 0.560 304 D N 2.126 122.901 120.400 0.626 0.000 2.414 304 D HA 0.119 4.760 4.640 0.002 0.000 0.242 304 D C -0.144 176.680 176.300 0.874 0.000 1.129 304 D CA 0.809 55.147 54.000 0.564 0.000 0.885 304 D CB 0.522 41.543 40.800 0.369 0.000 1.198 304 D HN 0.576 nan 8.370 nan 0.000 0.437 305 W N 0.843 122.470 121.300 0.546 0.000 3.146 305 W HA 0.494 5.156 4.660 0.002 0.000 0.319 305 W C -1.545 175.302 176.519 0.547 0.000 1.258 305 W CA -0.896 56.835 57.345 0.643 0.000 1.189 305 W CB 1.000 30.863 29.460 0.671 0.000 1.412 305 W HN 0.317 nan 8.180 nan 0.000 0.567 306 E N 1.860 122.533 120.200 0.789 0.000 2.274 306 E HA 0.585 4.936 4.350 0.002 0.000 0.269 306 E C -1.333 175.690 176.600 0.705 0.000 0.891 306 E CA -0.460 56.250 56.400 0.517 0.000 0.784 306 E CB 2.102 32.140 29.700 0.564 0.000 1.225 306 E HN 0.655 nan 8.360 nan 0.000 0.412 307 A N 2.678 125.801 122.820 0.505 0.000 2.282 307 A HA 0.722 5.043 4.320 0.002 0.000 0.319 307 A C -0.174 177.678 177.584 0.448 0.000 1.121 307 A CA -0.466 51.916 52.037 0.575 0.000 0.836 307 A CB 0.466 19.767 19.000 0.501 0.000 1.146 307 A HN 0.814 nan 8.150 nan 0.000 0.494 308 C N 0.220 119.820 119.300 0.500 0.000 2.971 308 C HA 0.955 5.417 4.460 0.002 0.000 0.310 308 C C -0.401 174.847 174.990 0.431 0.000 1.285 308 C CA -0.779 58.536 59.018 0.496 0.000 1.593 308 C CB 0.553 28.696 27.740 0.673 0.000 2.076 308 C HN 1.223 nan 8.230 nan 0.000 0.472 309 M N 0.901 120.664 119.600 0.271 0.000 2.578 309 M HA 0.704 5.185 4.480 0.002 0.000 0.276 309 M C -0.672 175.368 176.300 -0.434 0.000 1.245 309 M CA -0.147 55.126 55.300 -0.045 0.000 0.871 309 M CB 2.047 34.616 32.600 -0.051 0.000 1.722 309 M HN 0.862 nan 8.290 nan 0.000 0.473 310 T N -0.836 113.293 114.554 -0.708 0.000 2.929 310 T HA 0.590 4.941 4.350 0.002 0.000 0.284 310 T C 0.784 175.163 174.700 -0.535 0.000 1.014 310 T CA -0.847 60.759 62.100 -0.824 0.000 1.051 310 T CB 1.602 69.822 68.868 -1.080 0.000 1.028 310 T HN 0.701 nan 8.240 nan 0.000 0.485 311 I N 0.901 121.151 120.570 -0.533 0.000 2.235 311 I HA 0.112 4.283 4.170 0.002 0.000 0.241 311 I C -1.526 174.221 176.117 -0.616 0.000 1.085 311 I CA -0.257 60.743 61.300 -0.499 0.000 1.378 311 I CB -0.823 36.916 38.000 -0.434 0.000 1.076 311 I HN 0.461 nan 8.210 nan 0.000 0.415 312 P HA -0.008 nan 4.420 nan 0.000 0.293 312 P C 0.714 177.710 177.300 -0.506 0.000 1.298 312 P CA -0.106 62.520 63.100 -0.789 0.000 0.757 312 P CB 0.443 31.492 31.700 -1.085 0.000 1.262 313 E N -0.433 119.541 120.200 -0.376 0.000 2.051 313 E HA -0.174 4.177 4.350 0.002 0.000 0.192 313 E C 0.157 176.597 176.600 -0.267 0.000 0.991 313 E CA 1.415 57.670 56.400 -0.242 0.000 0.799 313 E CB -0.081 29.520 29.700 -0.164 0.000 0.748 313 E HN 0.260 nan 8.360 nan 0.000 0.449 314 N N 0.318 118.845 118.700 -0.288 0.000 2.824 314 N HA 0.020 4.762 4.740 0.002 0.000 0.224 314 N C -2.049 173.340 175.510 -0.201 0.000 1.418 314 N CA -0.099 52.805 53.050 -0.242 0.000 0.743 314 N CB 0.439 38.887 38.487 -0.064 0.000 1.395 314 N HN -0.139 nan 8.380 nan 0.000 0.548 315 Q N 1.525 121.109 119.800 -0.360 0.000 2.294 315 Q HA 0.260 4.602 4.340 0.002 0.000 0.264 315 Q C -0.111 175.734 176.000 -0.258 0.000 0.992 315 Q CA -0.332 55.387 55.803 -0.140 0.000 0.747 315 Q CB 0.976 29.679 28.738 -0.059 0.000 1.262 315 Q HN 0.522 nan 8.270 nan 0.000 0.452 316 W N 1.683 122.906 121.300 -0.128 0.000 2.678 316 W HA 0.249 4.911 4.660 0.003 0.000 0.282 316 W C 1.395 177.830 176.519 -0.141 0.000 1.137 316 W CA 0.446 57.580 57.345 -0.351 0.000 1.515 316 W CB 0.057 28.979 29.460 -0.898 0.000 1.101 316 W HN 0.628 nan 8.180 nan 0.000 0.564 317 G N -0.325 108.541 108.800 0.110 0.000 2.634 317 G HA2 0.094 4.055 3.960 0.002 0.000 0.255 317 G HA3 0.094 4.055 3.960 0.002 0.000 0.255 317 G C -1.398 173.763 174.900 0.436 0.000 1.205 317 G CA -0.597 44.653 45.100 0.251 0.000 0.884 317 G HN 0.044 nan 8.290 nan 0.000 0.549 318 Y N 1.116 121.696 120.300 0.466 0.000 2.632 318 Y HA 0.218 4.769 4.550 0.002 0.000 0.329 318 Y C 0.324 176.459 175.900 0.392 0.000 1.174 318 Y CA 0.193 58.520 58.100 0.378 0.000 1.469 318 Y CB 0.219 38.863 38.460 0.307 0.000 1.242 318 Y HN 0.519 nan 8.280 nan 0.000 0.540 319 H N 6.897 125.746 119.070 -0.369 0.000 2.589 319 H HA 0.215 4.773 4.556 0.002 0.000 0.351 319 H C 0.130 175.107 175.328 -0.585 0.000 1.074 319 H CA -0.627 55.316 56.048 -0.175 0.000 1.203 319 H CB 1.874 31.721 29.762 0.143 0.000 1.558 319 H HN 0.905 nan 8.280 nan 0.000 0.522 320 K N 2.198 122.498 120.400 -0.167 0.000 2.366 320 K HA -0.005 4.317 4.320 0.002 0.000 0.198 320 K C -0.319 176.357 176.600 0.126 0.000 1.044 320 K CA 0.650 56.918 56.287 -0.032 0.000 0.973 320 K CB 0.595 33.200 32.500 0.175 0.000 0.767 320 K HN 0.116 nan 8.250 nan 0.000 0.475 321 D N -0.023 120.626 120.400 0.414 0.000 2.464 321 D HA 0.091 4.732 4.640 0.002 0.000 0.243 321 D C -0.686 175.785 176.300 0.285 0.000 1.104 321 D CA -0.686 53.492 54.000 0.296 0.000 0.883 321 D CB 0.360 41.325 40.800 0.275 0.000 1.050 321 D HN 0.150 nan 8.370 nan 0.000 0.524 322 W N 1.845 123.118 121.300 -0.044 0.000 3.047 322 W HA -0.013 4.649 4.660 0.003 0.000 0.250 322 W C 2.180 178.632 176.519 -0.111 0.000 1.314 322 W CA 0.267 57.543 57.345 -0.116 0.000 1.540 322 W CB -0.449 28.947 29.460 -0.107 0.000 1.127 322 W HN 0.433 nan 8.180 nan 0.000 0.679 323 S N -0.792 114.976 115.700 0.115 0.000 2.522 323 S HA -0.055 4.417 4.470 0.002 0.000 0.227 323 S C 1.583 176.178 174.600 -0.007 0.000 0.986 323 S CA 0.509 58.733 58.200 0.039 0.000 0.929 323 S CB -0.601 62.630 63.200 0.051 0.000 0.769 323 S HN 0.257 nan 8.310 nan 0.000 0.529 324 L N 2.013 123.217 121.223 -0.032 0.000 2.551 324 L HA 0.182 4.523 4.340 0.002 0.000 0.228 324 L C 1.148 177.960 176.870 -0.097 0.000 1.153 324 L CA 0.334 55.137 54.840 -0.062 0.000 0.851 324 L CB -0.847 41.164 42.059 -0.079 0.000 0.959 324 L HN 0.592 nan 8.230 nan 0.000 0.451 325 S N -2.865 112.760 115.700 -0.126 0.000 2.672 325 S HA 0.311 4.783 4.470 0.002 0.000 0.271 325 S C -1.160 173.371 174.600 -0.114 0.000 1.171 325 S CA -0.842 57.286 58.200 -0.120 0.000 0.817 325 S CB 1.282 64.376 63.200 -0.176 0.000 1.150 325 S HN 0.015 nan 8.310 nan 0.000 0.478 326 Y N 1.514 121.700 120.300 -0.190 0.000 2.377 326 Y HA 0.550 5.101 4.550 0.003 0.000 0.330 326 Y C -0.547 175.199 175.900 -0.257 0.000 1.108 326 Y CA -0.182 57.810 58.100 -0.180 0.000 1.308 326 Y CB 0.680 39.053 38.460 -0.146 0.000 1.216 326 Y HN 0.569 nan 8.280 nan 0.000 0.518 327 V N 7.400 126.741 119.914 -0.954 0.000 2.370 327 V HA 0.257 4.378 4.120 0.002 0.000 0.279 327 V C -0.205 175.336 176.094 -0.921 0.000 1.029 327 V CA -1.279 60.537 62.300 -0.807 0.000 0.870 327 V CB 0.993 32.495 31.823 -0.535 0.000 0.984 327 V HN 0.683 nan 8.190 nan 0.000 0.451 328 K N 2.715 122.801 120.400 -0.524 0.000 2.436 328 K HA 0.278 4.599 4.320 0.002 0.000 0.275 328 K C 0.735 177.216 176.600 -0.199 0.000 0.999 328 K CA -0.056 56.087 56.287 -0.241 0.000 0.980 328 K CB 0.573 32.989 32.500 -0.140 0.000 0.919 328 K HN 0.898 nan 8.250 nan 0.000 0.484 329 T N -0.425 114.078 114.554 -0.085 0.000 2.874 329 T HA 0.183 4.534 4.350 0.002 0.000 0.281 329 T C -1.869 172.805 174.700 -0.044 0.000 0.994 329 T CA -1.942 60.127 62.100 -0.051 0.000 1.015 329 T CB 1.131 70.000 68.868 0.003 0.000 1.028 329 T HN 0.218 nan 8.240 nan 0.000 0.523 330 P HA -0.049 nan 4.420 nan 0.000 0.216 330 P C 1.617 178.881 177.300 -0.059 0.000 1.153 330 P CA 1.109 64.189 63.100 -0.035 0.000 0.858 330 P CB -0.118 31.581 31.700 -0.002 0.000 0.789 331 I N -0.577 119.974 120.570 -0.031 0.000 2.315 331 I HA -0.217 3.954 4.170 0.002 0.000 0.248 331 I C 2.250 178.355 176.117 -0.020 0.000 1.117 331 I CA 1.424 62.715 61.300 -0.017 0.000 1.404 331 I CB -0.642 37.387 38.000 0.048 0.000 1.071 331 I HN 0.016 nan 8.210 nan 0.000 0.419 332 E N 0.304 120.490 120.200 -0.024 0.000 2.110 332 E HA -0.182 4.170 4.350 0.002 0.000 0.193 332 E C 2.310 178.853 176.600 -0.095 0.000 0.988 332 E CA 1.314 57.687 56.400 -0.045 0.000 0.804 332 E CB 0.002 29.704 29.700 0.004 0.000 0.745 332 E HN 0.323 nan 8.360 nan 0.000 0.458 333 V N 1.145 120.998 119.914 -0.102 0.000 2.346 333 V HA -0.203 3.918 4.120 0.002 0.000 0.244 333 V C 2.205 178.207 176.094 -0.152 0.000 1.037 333 V CA 1.261 63.487 62.300 -0.123 0.000 1.029 333 V CB -0.300 31.452 31.823 -0.118 0.000 0.663 333 V HN 0.241 nan 8.190 nan 0.000 0.454 334 I N 0.336 120.799 120.570 -0.178 0.000 2.208 334 I HA -0.262 3.910 4.170 0.002 0.000 0.245 334 I C 2.493 178.464 176.117 -0.243 0.000 1.097 334 I CA 1.887 63.023 61.300 -0.273 0.000 1.363 334 I CB -0.476 37.216 38.000 -0.514 0.000 1.051 334 I HN 0.409 nan 8.210 nan 0.000 0.413 335 D N 1.277 121.504 120.400 -0.288 0.000 2.116 335 D HA -0.223 4.418 4.640 0.002 0.000 0.193 335 D C 2.291 178.332 176.300 -0.431 0.000 0.998 335 D CA 1.639 55.224 54.000 -0.691 0.000 0.836 335 D CB 0.058 40.485 40.800 -0.621 0.000 0.951 335 D HN 0.304 nan 8.370 nan 0.000 0.449 336 R N -0.155 120.196 120.500 -0.249 0.000 2.092 336 R HA -0.008 4.334 4.340 0.002 0.000 0.231 336 R C 2.662 178.851 176.300 -0.185 0.000 1.119 336 R CA 0.667 56.657 56.100 -0.184 0.000 0.970 336 R CB -0.108 30.110 30.300 -0.137 0.000 0.864 336 R HN 0.307 nan 8.270 nan 0.000 0.440 337 I N 0.011 120.475 120.570 -0.177 0.000 2.142 337 I HA -0.282 3.890 4.170 0.002 0.000 0.240 337 I C 2.160 178.180 176.117 -0.163 0.000 1.078 337 I CA 1.282 62.498 61.300 -0.141 0.000 1.343 337 I CB -0.320 37.610 38.000 -0.115 0.000 1.046 337 I HN -0.035 nan 8.210 nan 0.000 0.405 338 V N 0.321 120.111 119.914 -0.208 0.000 2.343 338 V HA -0.361 3.760 4.120 0.002 0.000 0.247 338 V C 2.429 178.254 176.094 -0.448 0.000 1.051 338 V CA 2.365 64.535 62.300 -0.216 0.000 1.036 338 V CB -1.070 30.725 31.823 -0.047 0.000 0.654 338 V HN 0.525 nan 8.190 nan 0.000 0.451 339 H N 0.291 118.810 119.070 -0.918 0.000 2.289 339 H HA -0.260 4.298 4.556 0.002 0.000 0.294 339 H C 2.264 177.439 175.328 -0.255 0.000 1.095 339 H CA 1.783 57.311 56.048 -0.867 0.000 1.256 339 H CB -0.002 29.417 29.762 -0.571 0.000 1.359 339 H HN 0.420 nan 8.280 nan 0.000 0.487 340 A N 0.165 122.976 122.820 -0.014 0.000 1.883 340 A HA -0.168 4.153 4.320 0.002 0.000 0.217 340 A C 2.685 180.225 177.584 -0.073 0.000 1.186 340 A CA 1.898 53.919 52.037 -0.026 0.000 0.624 340 A CB -0.956 17.931 19.000 -0.189 0.000 0.822 340 A HN 0.348 nan 8.150 nan 0.000 0.444 341 V N 1.031 120.898 119.914 -0.078 0.000 2.427 341 V HA -0.227 3.894 4.120 0.002 0.000 0.248 341 V C 2.942 179.090 176.094 0.091 0.000 1.051 341 V CA 2.281 64.565 62.300 -0.028 0.000 1.048 341 V CB -0.918 30.895 31.823 -0.017 0.000 0.666 341 V HN 0.832 nan 8.190 nan 0.000 0.456 342 S N -0.392 115.380 115.700 0.120 0.000 2.442 342 S HA -0.135 4.336 4.470 0.002 0.000 0.236 342 S C 1.590 176.413 174.600 0.372 0.000 1.007 342 S CA 1.526 59.875 58.200 0.249 0.000 0.965 342 S CB -0.431 62.920 63.200 0.253 0.000 0.773 342 S HN 0.584 nan 8.310 nan 0.000 0.504 343 M N 0.656 120.453 119.600 0.329 0.000 2.404 343 M HA 0.343 4.824 4.480 0.002 0.000 0.271 343 M C 1.117 177.656 176.300 0.399 0.000 1.128 343 M CA 0.357 55.854 55.300 0.328 0.000 0.982 343 M CB 0.899 33.706 32.600 0.345 0.000 1.445 343 M HN 0.520 nan 8.290 nan 0.000 0.495 344 G N 0.707 109.671 108.800 0.274 0.000 2.132 344 G HA2 -0.158 3.804 3.960 0.002 0.000 0.228 344 G HA3 -0.158 3.804 3.960 0.002 0.000 0.228 344 G C 0.034 174.835 174.900 -0.165 0.000 1.000 344 G CA -0.142 45.060 45.100 0.169 0.000 0.693 344 G HN 0.620 nan 8.290 nan 0.000 0.515 345 G N -0.857 107.573 108.800 -0.617 0.000 2.600 345 G HA2 0.633 4.594 3.960 0.002 0.000 0.303 345 G HA3 0.633 4.594 3.960 0.002 0.000 0.303 345 G C -0.554 173.911 174.900 -0.724 0.000 1.253 345 G CA -0.762 43.430 45.100 -1.514 0.000 0.974 345 G HN 0.243 nan 8.290 nan 0.000 0.483 346 N N -0.668 117.712 118.700 -0.533 0.000 2.495 346 N HA 0.677 5.418 4.740 0.002 0.000 0.280 346 N C -0.418 174.999 175.510 -0.155 0.000 1.168 346 N CA -0.436 52.485 53.050 -0.214 0.000 0.978 346 N CB 1.774 40.209 38.487 -0.086 0.000 1.191 346 N HN 0.469 nan 8.380 nan 0.000 0.497 347 M N 1.019 120.584 119.600 -0.059 0.000 2.393 347 M HA 0.529 5.010 4.480 0.002 0.000 0.299 347 M C -2.010 174.282 176.300 -0.013 0.000 1.103 347 M CA -0.723 54.570 55.300 -0.011 0.000 0.910 347 M CB 1.651 34.223 32.600 -0.047 0.000 1.659 347 M HN 0.171 nan 8.290 nan 0.000 0.445 348 V N 5.348 125.293 119.914 0.051 0.000 2.407 348 V HA 0.579 4.701 4.120 0.002 0.000 0.291 348 V C -0.882 175.288 176.094 0.127 0.000 1.018 348 V CA -0.863 61.448 62.300 0.018 0.000 0.842 348 V CB 1.634 33.492 31.823 0.057 0.000 0.996 348 V HN 0.696 nan 8.190 nan 0.000 0.426 349 V N 4.276 124.231 119.914 0.068 0.000 2.383 349 V HA 0.320 4.441 4.120 0.002 0.000 0.275 349 V C 0.270 176.406 176.094 0.071 0.000 1.036 349 V CA -0.554 61.759 62.300 0.021 0.000 0.889 349 V CB 1.381 33.181 31.823 -0.037 0.000 0.985 349 V HN 0.935 nan 8.190 nan 0.000 0.459 350 N N 3.666 122.360 118.700 -0.011 0.000 2.514 350 N HA 0.490 5.231 4.740 0.002 0.000 0.277 350 N C -1.176 174.207 175.510 -0.213 0.000 1.126 350 N CA -0.085 53.042 53.050 0.129 0.000 0.978 350 N CB 0.551 39.116 38.487 0.131 0.000 1.106 350 N HN 0.426 nan 8.380 nan 0.000 0.461 351 F N 0.374 120.482 119.950 0.265 0.000 2.546 351 F HA 0.518 5.046 4.527 0.002 0.000 0.320 351 F C 0.964 176.973 175.800 0.348 0.000 1.076 351 F CA -0.953 57.211 58.000 0.275 0.000 0.928 351 F CB 2.421 41.559 39.000 0.229 0.000 1.189 351 F HN 0.520 nan 8.300 nan 0.000 0.465 352 G N 3.027 112.126 108.800 0.498 0.000 3.302 352 G HA2 0.513 4.475 3.960 0.002 0.000 0.338 352 G HA3 0.513 4.475 3.960 0.002 0.000 0.338 352 G C -3.113 171.996 174.900 0.349 0.000 1.405 352 G CA -1.602 43.776 45.100 0.463 0.000 1.090 352 G HN 0.189 nan 8.290 nan 0.000 0.482 353 P HA 0.043 nan 4.420 nan 0.000 0.268 353 P C 0.369 177.546 177.300 -0.206 0.000 1.205 353 P CA -0.005 62.774 63.100 -0.535 0.000 0.771 353 P CB 0.768 31.628 31.700 -1.401 0.000 0.858 354 Q N 1.240 120.837 119.800 -0.339 0.000 2.540 354 Q HA 0.094 4.436 4.340 0.002 0.000 0.256 354 Q C 1.599 177.529 176.000 -0.116 0.000 1.084 354 Q CA 0.108 55.618 55.803 -0.488 0.000 0.956 354 Q CB 0.131 28.594 28.738 -0.458 0.000 1.303 354 Q HN 0.496 nan 8.270 nan 0.000 0.509 355 A N 1.903 124.601 122.820 -0.204 0.000 1.940 355 A HA -0.229 4.092 4.320 0.002 0.000 0.219 355 A C 1.427 178.907 177.584 -0.173 0.000 1.176 355 A CA 2.044 54.013 52.037 -0.112 0.000 0.631 355 A CB -0.546 18.361 19.000 -0.155 0.000 0.814 355 A HN 0.906 nan 8.150 nan 0.000 0.446 356 D N -2.205 118.101 120.400 -0.157 0.000 2.363 356 D HA 0.243 4.884 4.640 0.002 0.000 0.220 356 D C 1.209 177.478 176.300 -0.052 0.000 0.994 356 D CA 1.113 55.033 54.000 -0.133 0.000 0.890 356 D CB -0.588 40.148 40.800 -0.108 0.000 0.906 356 D HN 0.868 nan 8.370 nan 0.000 0.530 357 G N -0.294 108.524 108.800 0.029 0.000 2.175 357 G HA2 -0.252 3.710 3.960 0.002 0.000 0.244 357 G HA3 -0.252 3.710 3.960 0.002 0.000 0.244 357 G C -0.091 174.865 174.900 0.093 0.000 0.982 357 G CA 0.189 45.361 45.100 0.121 0.000 0.641 357 G HN 0.570 nan 8.290 nan 0.000 0.527 358 D N -0.591 119.767 120.400 -0.069 0.000 2.437 358 D HA 0.676 5.317 4.640 0.002 0.000 0.259 358 D C -0.078 175.999 176.300 -0.372 0.000 1.118 358 D CA -0.632 53.310 54.000 -0.097 0.000 1.017 358 D CB 0.586 41.378 40.800 -0.014 0.000 1.120 358 D HN -0.043 nan 8.370 nan 0.000 0.541 359 F N 0.613 120.462 119.950 -0.168 0.000 2.421 359 F HA 0.326 4.853 4.527 0.001 0.000 0.337 359 F C 1.053 176.795 175.800 -0.097 0.000 1.105 359 F CA -0.961 56.929 58.000 -0.184 0.000 1.049 359 F CB 1.020 39.872 39.000 -0.246 0.000 1.139 359 F HN 0.168 nan 8.300 nan 0.000 0.479 360 R N 3.312 123.873 120.500 0.101 0.000 2.756 360 R HA 0.130 4.471 4.340 0.002 0.000 0.264 360 R C -2.291 174.019 176.300 0.016 0.000 1.026 360 R CA -0.950 55.161 56.100 0.018 0.000 1.121 360 R CB -0.225 30.021 30.300 -0.091 0.000 0.999 360 R HN 0.300 nan 8.270 nan 0.000 0.449 361 P HA -0.133 nan 4.420 nan 0.000 0.217 361 P C 0.451 177.762 177.300 0.019 0.000 1.150 361 P CA 1.263 64.368 63.100 0.009 0.000 0.832 361 P CB 0.142 31.845 31.700 0.004 0.000 0.787 362 E N 0.100 120.297 120.200 -0.005 0.000 2.097 362 E HA -0.213 4.138 4.350 0.002 0.000 0.196 362 E C 1.941 178.619 176.600 0.130 0.000 1.000 362 E CA 1.381 57.829 56.400 0.080 0.000 0.804 362 E CB -0.767 29.036 29.700 0.172 0.000 0.740 362 E HN 0.435 nan 8.360 nan 0.000 0.454 363 E N 0.353 120.624 120.200 0.119 0.000 2.152 363 E HA -0.096 4.255 4.350 0.002 0.000 0.192 363 E C 1.858 178.572 176.600 0.190 0.000 0.983 363 E CA 0.648 57.190 56.400 0.235 0.000 0.818 363 E CB 0.049 29.972 29.700 0.371 0.000 0.758 363 E HN 0.165 nan 8.360 nan 0.000 0.467 364 K N 0.629 121.075 120.400 0.076 0.000 2.026 364 K HA -0.115 4.207 4.320 0.002 0.000 0.208 364 K C 2.263 178.879 176.600 0.026 0.000 1.048 364 K CA 1.078 57.365 56.287 0.000 0.000 0.929 364 K CB -0.170 32.331 32.500 0.001 0.000 0.713 364 K HN 0.035 nan 8.250 nan 0.000 0.439 365 A N 1.641 124.490 122.820 0.049 0.000 1.883 365 A HA -0.225 4.096 4.320 0.002 0.000 0.217 365 A C 2.198 179.818 177.584 0.060 0.000 1.186 365 A CA 1.839 53.905 52.037 0.048 0.000 0.624 365 A CB -0.471 18.559 19.000 0.049 0.000 0.822 365 A HN 0.275 nan 8.150 nan 0.000 0.444 366 M N 0.322 119.972 119.600 0.084 0.000 2.117 366 M HA -0.054 4.427 4.480 0.002 0.000 0.262 366 M C 2.124 178.486 176.300 0.103 0.000 1.065 366 M CA 1.901 57.249 55.300 0.080 0.000 1.114 366 M CB -0.657 31.983 32.600 0.067 0.000 1.361 366 M HN 0.369 nan 8.290 nan 0.000 0.408 367 A N -1.188 121.717 122.820 0.141 0.000 1.902 367 A HA -0.139 4.182 4.320 0.002 0.000 0.217 367 A C 2.203 179.814 177.584 0.045 0.000 1.181 367 A CA 2.287 54.385 52.037 0.101 0.000 0.623 367 A CB -1.413 17.560 19.000 -0.044 0.000 0.818 367 A HN 0.581 nan 8.150 nan 0.000 0.443 368 T N 0.401 114.973 114.554 0.029 0.000 2.674 368 T HA -0.043 4.308 4.350 0.002 0.000 0.265 368 T C 2.254 176.990 174.700 0.060 0.000 1.039 368 T CA 1.753 63.871 62.100 0.030 0.000 1.150 368 T CB -0.534 68.347 68.868 0.021 0.000 0.864 368 T HN 0.598 nan 8.240 nan 0.000 0.427 369 A N 0.932 123.794 122.820 0.069 0.000 1.933 369 A HA -0.030 4.292 4.320 0.002 0.000 0.218 369 A C 2.301 179.964 177.584 0.132 0.000 1.175 369 A CA 1.249 53.342 52.037 0.093 0.000 0.628 369 A CB -0.797 18.246 19.000 0.073 0.000 0.814 369 A HN 0.537 nan 8.150 nan 0.000 0.444 370 I N -0.494 120.143 120.570 0.113 0.000 2.202 370 I HA -0.169 4.002 4.170 0.002 0.000 0.242 370 I C 2.744 178.977 176.117 0.194 0.000 1.091 370 I CA 1.047 62.432 61.300 0.141 0.000 1.368 370 I CB -0.709 37.349 38.000 0.096 0.000 1.058 370 I HN 0.389 nan 8.210 nan 0.000 0.410 371 G N 1.047 109.926 108.800 0.132 0.000 2.476 371 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 371 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 371 G C 1.732 176.703 174.900 0.119 0.000 1.164 371 G CA 0.743 45.911 45.100 0.113 0.000 0.768 371 G HN 0.318 nan 8.290 nan 0.000 0.560 372 K N -0.989 119.481 120.400 0.118 0.000 2.057 372 K HA -0.137 4.184 4.320 0.002 0.000 0.207 372 K C 2.158 178.841 176.600 0.138 0.000 1.049 372 K CA 1.254 57.599 56.287 0.098 0.000 0.931 372 K CB -0.254 32.305 32.500 0.098 0.000 0.714 372 K HN 0.502 nan 8.250 nan 0.000 0.440 373 W N 1.092 122.427 121.300 0.059 0.000 2.409 373 W HA -0.127 4.534 4.660 0.001 0.000 0.299 373 W C 1.854 178.438 176.519 0.107 0.000 1.203 373 W CA 0.908 58.330 57.345 0.128 0.000 1.298 373 W CB 0.144 29.693 29.460 0.149 0.000 1.127 373 W HN -0.072 nan 8.180 nan 0.000 0.528 374 M N 0.319 120.130 119.600 0.351 0.000 2.229 374 M HA -0.173 4.309 4.480 0.002 0.000 0.264 374 M C 1.737 178.048 176.300 0.018 0.000 1.063 374 M CA 1.517 56.927 55.300 0.183 0.000 1.114 374 M CB -1.950 30.780 32.600 0.216 0.000 1.387 374 M HN 0.152 nan 8.290 nan 0.000 0.420 375 N N 0.633 119.334 118.700 0.002 0.000 2.166 375 N HA -0.164 4.578 4.740 0.002 0.000 0.186 375 N C 1.780 177.173 175.510 -0.195 0.000 1.019 375 N CA 1.419 54.437 53.050 -0.054 0.000 0.856 375 N CB -0.069 38.394 38.487 -0.041 0.000 0.993 375 N HN 0.340 nan 8.380 nan 0.000 0.426 376 R N -1.731 118.542 120.500 -0.379 0.000 2.100 376 R HA 0.008 4.349 4.340 0.002 0.000 0.220 376 R C 0.703 176.485 176.300 -0.863 0.000 1.091 376 R CA 1.064 56.743 56.100 -0.701 0.000 0.986 376 R CB -0.015 29.666 30.300 -1.031 0.000 0.888 376 R HN 0.288 nan 8.270 nan 0.000 0.444 377 Y N -1.545 118.379 120.300 -0.626 0.000 2.557 377 Y HA 0.370 4.922 4.550 0.002 0.000 0.247 377 Y C 1.640 177.209 175.900 -0.550 0.000 1.164 377 Y CA -0.080 57.557 58.100 -0.773 0.000 1.218 377 Y CB 0.769 38.276 38.460 -1.588 0.000 1.210 377 Y HN 0.145 nan 8.280 nan 0.000 0.529 378 G N 0.351 109.001 108.800 -0.250 0.000 2.559 378 G HA2 -0.251 3.711 3.960 0.002 0.000 0.216 378 G HA3 -0.251 3.711 3.960 0.002 0.000 0.216 378 G C 1.703 176.489 174.900 -0.189 0.000 1.126 378 G CA 0.621 45.563 45.100 -0.263 0.000 0.778 378 G HN 0.353 nan 8.290 nan 0.000 0.543 379 K N 0.664 120.974 120.400 -0.150 0.000 2.281 379 K HA 0.044 4.365 4.320 0.002 0.000 0.203 379 K C 2.168 178.474 176.600 -0.491 0.000 1.046 379 K CA 1.174 57.349 56.287 -0.186 0.000 0.938 379 K CB -0.181 32.227 32.500 -0.154 0.000 0.737 379 K HN 0.211 nan 8.250 nan 0.000 0.458 380 A N 0.019 122.488 122.820 -0.585 0.000 2.307 380 A HA 0.162 4.483 4.320 0.002 0.000 0.218 380 A C 1.313 178.789 177.584 -0.179 0.000 1.228 380 A CA 0.043 51.715 52.037 -0.609 0.000 0.857 380 A CB 0.379 19.110 19.000 -0.448 0.000 0.897 380 A HN 0.144 nan 8.150 nan 0.000 0.495 381 V N -2.054 117.741 119.914 -0.198 0.000 3.001 381 V HA 0.115 4.236 4.120 0.002 0.000 0.228 381 V C 0.342 176.372 176.094 -0.107 0.000 1.204 381 V CA -0.078 62.115 62.300 -0.178 0.000 1.247 381 V CB -0.898 30.727 31.823 -0.330 0.000 1.093 381 V HN 0.404 nan 8.190 nan 0.000 0.504 382 Y N 1.137 121.449 120.300 0.020 0.000 2.721 382 Y HA 0.386 4.938 4.550 0.002 0.000 0.329 382 Y C 1.234 177.155 175.900 0.033 0.000 1.211 382 Y CA 0.053 58.165 58.100 0.021 0.000 1.512 382 Y CB -0.543 37.923 38.460 0.010 0.000 1.249 382 Y HN 0.410 nan 8.280 nan 0.000 0.549 383 A N 0.614 123.552 122.820 0.198 0.000 2.861 383 A HA -0.263 4.059 4.320 0.002 0.000 0.261 383 A C 0.315 177.979 177.584 0.132 0.000 1.351 383 A CA 0.751 52.871 52.037 0.139 0.000 0.904 383 A CB -2.154 16.923 19.000 0.129 0.000 1.076 383 A HN 0.659 nan 8.150 nan 0.000 0.729 384 C N -0.518 118.858 119.300 0.128 0.000 2.345 384 C HA 0.892 5.353 4.460 0.002 0.000 0.370 384 C C 0.471 175.539 174.990 0.129 0.000 1.209 384 C CA -0.022 59.083 59.018 0.145 0.000 2.133 384 C CB 1.578 29.416 27.740 0.163 0.000 2.293 384 C HN 0.730 nan 8.230 nan 0.000 0.544 385 D N -2.061 118.428 120.400 0.149 0.000 2.677 385 D HA 0.222 4.863 4.640 0.002 0.000 0.298 385 D C -1.451 174.978 176.300 0.214 0.000 1.250 385 D CA -0.459 53.642 54.000 0.167 0.000 0.888 385 D CB 0.827 41.720 40.800 0.156 0.000 1.397 385 D HN 0.469 nan 8.370 nan 0.000 0.461 386 Y N 1.078 121.450 120.300 0.119 0.000 2.717 386 Y HA 0.318 4.869 4.550 0.002 0.000 0.330 386 Y C 0.698 176.669 175.900 0.117 0.000 1.217 386 Y CA 0.604 58.784 58.100 0.132 0.000 1.506 386 Y CB 0.815 39.353 38.460 0.129 0.000 1.268 386 Y HN 0.340 nan 8.280 nan 0.000 0.561 387 A N 4.304 126.906 122.820 -0.363 0.000 2.220 387 A HA 0.330 4.652 4.320 0.002 0.000 0.211 387 A C 1.757 179.086 177.584 -0.426 0.000 1.176 387 A CA 0.489 52.329 52.037 -0.328 0.000 0.834 387 A CB -0.907 17.898 19.000 -0.324 0.000 0.868 387 A HN 1.801 nan 8.150 nan 0.000 0.488 388 G N -1.635 106.448 108.800 -1.195 0.000 2.153 388 G HA2 -0.249 3.713 3.960 0.002 0.000 0.252 388 G HA3 -0.249 3.713 3.960 0.002 0.000 0.252 388 G C -0.137 174.672 174.900 -0.152 0.000 0.994 388 G CA 0.387 45.052 45.100 -0.725 0.000 0.698 388 G HN 0.277 nan 8.290 nan 0.000 0.521 389 F N 0.644 120.319 119.950 -0.458 0.000 2.397 389 F HA 0.541 5.070 4.527 0.003 0.000 0.331 389 F C 0.824 176.542 175.800 -0.136 0.000 1.090 389 F CA -1.757 56.000 58.000 -0.405 0.000 1.065 389 F CB 1.185 39.557 39.000 -1.047 0.000 1.184 389 F HN 0.171 nan 8.300 nan 0.000 0.499 390 E N 2.096 122.358 120.200 0.103 0.000 2.376 390 E HA 0.021 4.372 4.350 0.002 0.000 0.266 390 E C -0.357 176.385 176.600 0.238 0.000 1.009 390 E CA -0.623 55.864 56.400 0.146 0.000 0.902 390 E CB 0.621 30.369 29.700 0.081 0.000 0.972 390 E HN 0.384 nan 8.360 nan 0.000 0.439 391 K N 3.259 123.749 120.400 0.150 0.000 2.489 391 K HA -0.058 4.264 4.320 0.002 0.000 0.278 391 K C -0.767 175.763 176.600 -0.117 0.000 1.000 391 K CA 0.629 56.929 56.287 0.021 0.000 1.012 391 K CB 0.563 33.034 32.500 -0.049 0.000 0.903 391 K HN 0.348 nan 8.250 nan 0.000 0.485 392 Q N 2.768 122.315 119.800 -0.421 0.000 2.399 392 Q HA 0.203 4.544 4.340 0.002 0.000 0.276 392 Q C -0.175 175.303 176.000 -0.869 0.000 1.098 392 Q CA -0.703 54.736 55.803 -0.606 0.000 0.827 392 Q CB 1.568 29.905 28.738 -0.668 0.000 1.386 392 Q HN 0.620 nan 8.270 nan 0.000 0.443 393 D N 0.603 120.660 120.400 -0.571 0.000 2.310 393 D HA -0.100 4.541 4.640 0.002 0.000 0.212 393 D C 1.549 177.631 176.300 -0.364 0.000 0.965 393 D CA 0.766 54.526 54.000 -0.401 0.000 0.879 393 D CB 0.164 40.858 40.800 -0.177 0.000 0.921 393 D HN 0.645 nan 8.370 nan 0.000 0.510 394 W N 0.906 122.112 121.300 -0.157 0.000 2.699 394 W HA 0.252 4.913 4.660 0.002 0.000 0.249 394 W C 0.657 177.057 176.519 -0.198 0.000 1.280 394 W CA 0.500 57.750 57.345 -0.159 0.000 1.345 394 W CB -0.181 29.191 29.460 -0.147 0.000 1.128 394 W HN -0.026 nan 8.180 nan 0.000 0.642 395 G N 0.362 108.898 108.800 -0.440 0.000 2.470 395 G HA2 0.211 4.172 3.960 0.002 0.000 0.145 395 G HA3 0.211 4.172 3.960 0.002 0.000 0.145 395 G C -2.024 172.308 174.900 -0.947 0.000 1.223 395 G CA -0.924 43.933 45.100 -0.405 0.000 1.058 395 G HN 0.114 nan 8.290 nan 0.000 0.469 396 Y N -0.498 119.764 120.300 -0.062 0.000 2.499 396 Y HA 0.737 5.288 4.550 0.002 0.000 0.347 396 Y C -0.673 175.249 175.900 0.037 0.000 0.987 396 Y CA -0.873 57.177 58.100 -0.084 0.000 1.044 396 Y CB 1.846 40.331 38.460 0.042 0.000 1.245 396 Y HN 0.528 nan 8.280 nan 0.000 0.461 397 Y N 0.670 121.139 120.300 0.282 0.000 2.320 397 Y HA 0.557 5.108 4.550 0.003 0.000 0.324 397 Y C 0.579 176.588 175.900 0.182 0.000 1.190 397 Y CA -0.654 57.566 58.100 0.200 0.000 1.215 397 Y CB 1.694 40.161 38.460 0.012 0.000 1.221 397 Y HN 0.597 nan 8.280 nan 0.000 0.486 398 T N 0.360 115.115 114.554 0.334 0.000 2.906 398 T HA 0.617 4.969 4.350 0.002 0.000 0.295 398 T C -1.067 173.754 174.700 0.200 0.000 1.075 398 T CA -1.264 60.996 62.100 0.266 0.000 1.005 398 T CB 2.120 71.148 68.868 0.266 0.000 1.136 398 T HN 0.672 nan 8.240 nan 0.000 0.498 399 R N 0.428 121.011 120.500 0.138 0.000 2.445 399 R HA 0.656 4.997 4.340 0.002 0.000 0.308 399 R C 0.437 176.814 176.300 0.129 0.000 0.961 399 R CA -0.529 55.600 56.100 0.047 0.000 0.862 399 R CB 1.233 31.531 30.300 -0.003 0.000 1.144 399 R HN 0.992 nan 8.270 nan 0.000 0.447 400 G N 1.556 110.412 108.800 0.093 0.000 2.557 400 G HA2 0.105 4.067 3.960 0.002 0.000 0.292 400 G HA3 0.105 4.067 3.960 0.002 0.000 0.292 400 G C 0.155 175.114 174.900 0.097 0.000 1.237 400 G CA -0.472 44.735 45.100 0.179 0.000 0.978 400 G HN 0.517 nan 8.290 nan 0.000 0.498 401 K N -0.446 120.017 120.400 0.105 0.000 2.217 401 K HA -0.019 4.303 4.320 0.002 0.000 0.202 401 K C 0.865 177.495 176.600 0.051 0.000 1.051 401 K CA 0.627 56.960 56.287 0.077 0.000 0.952 401 K CB -0.058 32.489 32.500 0.077 0.000 0.736 401 K HN 0.377 nan 8.250 nan 0.000 0.453 402 N N 1.569 120.293 118.700 0.041 0.000 2.671 402 N HA 0.031 4.772 4.740 0.002 0.000 0.303 402 N C -1.111 174.395 175.510 -0.006 0.000 1.351 402 N CA 0.022 53.083 53.050 0.019 0.000 0.991 402 N CB 0.465 38.963 38.487 0.019 0.000 1.307 402 N HN -0.012 nan 8.380 nan 0.000 0.512 403 D N -0.696 119.697 120.400 -0.011 0.000 3.076 403 D HA -0.187 4.454 4.640 0.002 0.000 0.218 403 D C -0.627 175.614 176.300 -0.099 0.000 1.156 403 D CA 0.977 54.955 54.000 -0.037 0.000 0.921 403 D CB -1.254 39.536 40.800 -0.015 0.000 1.113 403 D HN 0.487 nan 8.370 nan 0.000 0.418 404 E N -0.262 119.846 120.200 -0.153 0.000 2.413 404 E HA 0.303 4.655 4.350 0.002 0.000 0.263 404 E C 0.177 176.515 176.600 -0.437 0.000 1.015 404 E CA 0.040 56.242 56.400 -0.331 0.000 0.916 404 E CB 0.887 30.297 29.700 -0.484 0.000 0.947 404 E HN -0.008 nan 8.360 nan 0.000 0.440 405 V N 4.118 123.756 119.914 -0.459 0.000 2.350 405 V HA 0.216 4.337 4.120 0.002 0.000 0.285 405 V C -1.064 174.809 176.094 -0.367 0.000 1.014 405 V CA -0.778 61.281 62.300 -0.402 0.000 0.831 405 V CB 0.016 31.554 31.823 -0.475 0.000 1.000 405 V HN 0.547 nan 8.190 nan 0.000 0.433 406 Y N 4.474 124.776 120.300 0.004 0.000 2.308 406 Y HA 0.598 5.149 4.550 0.003 0.000 0.329 406 Y C 0.485 176.428 175.900 0.070 0.000 1.111 406 Y CA -0.777 57.340 58.100 0.029 0.000 1.179 406 Y CB 1.232 39.719 38.460 0.045 0.000 1.201 406 Y HN 0.484 nan 8.280 nan 0.000 0.483 407 M N 3.958 123.638 119.600 0.134 0.000 2.088 407 M HA 0.424 4.906 4.480 0.002 0.000 0.346 407 M C -1.230 175.069 176.300 -0.003 0.000 1.111 407 M CA -0.704 54.587 55.300 -0.015 0.000 1.017 407 M CB 0.974 33.310 32.600 -0.440 0.000 1.568 407 M HN 0.272 nan 8.290 nan 0.000 0.445 408 V N 4.612 124.629 119.914 0.171 0.000 2.333 408 V HA 0.304 4.425 4.120 0.002 0.000 0.274 408 V C -0.027 176.115 176.094 0.081 0.000 1.028 408 V CA -0.795 61.558 62.300 0.088 0.000 0.851 408 V CB 1.169 33.174 31.823 0.303 0.000 1.000 408 V HN 0.594 nan 8.190 nan 0.000 0.456 409 V N 5.875 125.560 119.914 -0.383 0.000 2.364 409 V HA 0.346 4.467 4.120 0.002 0.000 0.272 409 V C 0.282 176.100 176.094 -0.460 0.000 1.036 409 V CA 0.230 62.289 62.300 -0.402 0.000 0.880 409 V CB 0.908 32.094 31.823 -1.062 0.000 0.991 409 V HN 0.819 nan 8.190 nan 0.000 0.460 410 F N 1.935 121.836 119.950 -0.082 0.000 2.694 410 F HA 0.324 4.852 4.527 0.002 0.000 0.292 410 F C 1.046 176.820 175.800 -0.044 0.000 1.121 410 F CA -0.015 57.952 58.000 -0.056 0.000 1.352 410 F CB 0.643 39.623 39.000 -0.034 0.000 1.107 410 F HN 0.434 nan 8.300 nan 0.000 0.597 411 N N 1.204 119.982 118.700 0.130 0.000 2.573 411 N HA 0.139 4.880 4.740 0.002 0.000 0.262 411 N C -1.038 174.497 175.510 0.043 0.000 1.029 411 N CA -0.279 52.812 53.050 0.067 0.000 0.882 411 N CB 1.523 40.034 38.487 0.039 0.000 1.204 411 N HN 0.026 nan 8.380 nan 0.000 0.519 412 Q N 3.157 122.948 119.800 -0.015 0.000 2.307 412 Q HA 0.274 4.616 4.340 0.002 0.000 0.259 412 Q C -2.266 173.648 176.000 -0.143 0.000 0.998 412 Q CA -1.139 54.640 55.803 -0.040 0.000 0.923 412 Q CB 0.689 29.400 28.738 -0.045 0.000 1.196 412 Q HN 0.326 nan 8.270 nan 0.000 0.416 413 P HA -0.006 nan 4.420 nan 0.000 0.276 413 P C -0.514 176.736 177.300 -0.083 0.000 1.235 413 P CA 0.018 63.095 63.100 -0.038 0.000 0.772 413 P CB 0.575 32.314 31.700 0.065 0.000 0.871 414 Y N 1.222 121.553 120.300 0.051 0.000 2.315 414 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 414 Y C 2.773 178.695 175.900 0.035 0.000 1.154 414 Y CA 2.011 60.134 58.100 0.039 0.000 1.229 414 Y CB -0.960 37.519 38.460 0.032 0.000 0.980 414 Y HN 0.419 nan 8.280 nan 0.000 0.540 415 S N -0.203 115.600 115.700 0.172 0.000 2.442 415 S HA -0.235 4.237 4.470 0.002 0.000 0.236 415 S C 0.894 175.541 174.600 0.078 0.000 1.007 415 S CA 1.158 59.425 58.200 0.113 0.000 0.965 415 S CB -0.449 62.810 63.200 0.098 0.000 0.773 415 S HN 0.624 nan 8.310 nan 0.000 0.504 416 E N -0.692 119.544 120.200 0.061 0.000 3.286 416 E HA -0.184 4.168 4.350 0.002 0.000 0.292 416 E C -0.271 176.342 176.600 0.022 0.000 0.928 416 E CA 0.562 56.981 56.400 0.032 0.000 0.982 416 E CB -1.332 28.387 29.700 0.033 0.000 1.500 416 E HN 0.638 nan 8.360 nan 0.000 0.441 417 R N 0.182 120.701 120.500 0.032 0.000 2.532 417 R HA 0.515 4.857 4.340 0.002 0.000 0.297 417 R C -0.793 175.521 176.300 0.023 0.000 0.984 417 R CA -0.615 55.502 56.100 0.029 0.000 0.884 417 R CB 1.305 31.637 30.300 0.054 0.000 1.182 417 R HN -0.069 nan 8.270 nan 0.000 0.442 418 L N 4.885 126.074 121.223 -0.058 0.000 2.264 418 L HA 0.445 4.786 4.340 0.002 0.000 0.287 418 L C 0.057 176.942 176.870 0.025 0.000 1.039 418 L CA -0.470 54.255 54.840 -0.191 0.000 0.829 418 L CB 0.977 42.620 42.059 -0.692 0.000 1.211 418 L HN 0.476 nan 8.230 nan 0.000 0.427 419 I N 3.815 124.566 120.570 0.302 0.000 2.668 419 I HA 0.033 4.205 4.170 0.002 0.000 0.285 419 I C -0.191 176.239 176.117 0.521 0.000 1.168 419 I CA 0.212 61.723 61.300 0.352 0.000 1.424 419 I CB 0.769 38.947 38.000 0.296 0.000 1.377 419 I HN 0.263 nan 8.210 nan 0.000 0.560 420 V N 6.319 126.492 119.914 0.432 0.000 2.447 420 V HA 0.363 4.484 4.120 0.002 0.000 0.292 420 V C 0.309 176.671 176.094 0.448 0.000 1.021 420 V CA -0.738 61.890 62.300 0.547 0.000 0.850 420 V CB 1.357 33.469 31.823 0.482 0.000 1.005 420 V HN 0.782 nan 8.190 nan 0.000 0.426 421 K N 1.789 122.412 120.400 0.371 0.000 2.240 421 K HA 0.740 5.062 4.320 0.002 0.000 0.271 421 K C 0.209 176.821 176.600 0.021 0.000 1.018 421 K CA -0.272 56.127 56.287 0.187 0.000 0.874 421 K CB 1.142 33.714 32.500 0.120 0.000 1.098 421 K HN 0.844 nan 8.250 nan 0.000 0.458 422 T N 0.696 115.214 114.554 -0.059 0.000 2.928 422 T HA 0.681 5.033 4.350 0.002 0.000 0.284 422 T C -2.427 172.042 174.700 -0.384 0.000 1.008 422 T CA -2.054 59.796 62.100 -0.417 0.000 1.057 422 T CB 1.250 70.011 68.868 -0.177 0.000 1.018 422 T HN 0.365 nan 8.240 nan 0.000 0.493 423 P HA 0.340 nan 4.420 nan 0.000 0.272 423 P C -0.114 177.077 177.300 -0.182 0.000 1.230 423 P CA -0.371 62.543 63.100 -0.310 0.000 0.788 423 P CB -0.046 31.458 31.700 -0.327 0.000 0.949 424 K N 1.089 121.422 120.400 -0.110 0.000 2.504 424 K HA 0.319 4.640 4.320 0.002 0.000 0.278 424 K C 1.322 177.887 176.600 -0.060 0.000 1.025 424 K CA 0.495 56.743 56.287 -0.066 0.000 1.093 424 K CB -1.727 30.746 32.500 -0.045 0.000 0.873 424 K HN 0.982 nan 8.250 nan 0.000 0.483 425 G N 0.445 109.222 108.800 -0.038 0.000 2.194 425 G HA2 -0.142 3.819 3.960 0.002 0.000 0.236 425 G HA3 -0.142 3.819 3.960 0.002 0.000 0.236 425 G C 0.034 174.923 174.900 -0.019 0.000 0.987 425 G CA 0.132 45.218 45.100 -0.023 0.000 0.635 425 G HN 0.808 nan 8.290 nan 0.000 0.520 426 I N 2.239 122.787 120.570 -0.038 0.000 2.412 426 I HA 0.616 4.788 4.170 0.002 0.000 0.296 426 I C 0.629 176.765 176.117 0.033 0.000 0.987 426 I CA -0.447 60.836 61.300 -0.028 0.000 1.180 426 I CB 1.005 38.939 38.000 -0.110 0.000 1.340 426 I HN 0.314 nan 8.210 nan 0.000 0.455 427 T N 2.339 116.922 114.554 0.047 0.000 2.893 427 T HA 0.686 5.037 4.350 0.002 0.000 0.291 427 T C -0.454 174.203 174.700 -0.072 0.000 1.028 427 T CA -0.746 61.402 62.100 0.080 0.000 0.995 427 T CB 2.026 70.967 68.868 0.121 0.000 1.051 427 T HN 0.162 nan 8.240 nan 0.000 0.470 428 V N 3.067 122.766 119.914 -0.359 0.000 2.368 428 V HA 0.253 4.375 4.120 0.002 0.000 0.266 428 V C 1.093 177.051 176.094 -0.227 0.000 1.045 428 V CA -0.177 61.879 62.300 -0.407 0.000 0.899 428 V CB 0.464 31.819 31.823 -0.780 0.000 1.006 428 V HN 1.050 nan 8.190 nan 0.000 0.470 429 E N 3.272 123.407 120.200 -0.108 0.000 2.318 429 E HA 0.122 4.473 4.350 0.002 0.000 0.193 429 E C 0.634 177.207 176.600 -0.045 0.000 0.998 429 E CA 0.347 56.719 56.400 -0.048 0.000 0.859 429 E CB 0.633 30.318 29.700 -0.026 0.000 0.812 429 E HN 0.632 nan 8.360 nan 0.000 0.492 430 K N -0.565 119.796 120.400 -0.065 0.000 2.610 430 K HA 0.520 4.842 4.320 0.002 0.000 0.278 430 K C -2.124 174.440 176.600 -0.060 0.000 0.964 430 K CA -0.497 55.761 56.287 -0.048 0.000 0.859 430 K CB 1.788 34.269 32.500 -0.032 0.000 1.434 430 K HN -0.028 nan 8.250 nan 0.000 0.410 431 A N 1.449 124.241 122.820 -0.045 0.000 2.386 431 A HA 0.811 5.132 4.320 0.002 0.000 0.311 431 A C -1.307 176.262 177.584 -0.025 0.000 1.068 431 A CA -0.577 51.434 52.037 -0.044 0.000 0.743 431 A CB 2.000 20.971 19.000 -0.049 0.000 1.258 431 A HN 0.541 nan 8.150 nan 0.000 0.429 432 T N 1.951 116.497 114.554 -0.014 0.000 2.971 432 T HA 0.397 4.748 4.350 0.002 0.000 0.304 432 T C -0.829 173.884 174.700 0.022 0.000 1.038 432 T CA -0.444 61.656 62.100 0.000 0.000 1.007 432 T CB 1.175 70.045 68.868 0.004 0.000 1.055 432 T HN 0.693 nan 8.240 nan 0.000 0.451 433 L N 4.038 125.270 121.223 0.016 0.000 2.513 433 L HA 0.243 4.585 4.340 0.002 0.000 0.272 433 L C 1.237 178.135 176.870 0.048 0.000 1.187 433 L CA -0.131 54.730 54.840 0.035 0.000 0.895 433 L CB 0.164 42.220 42.059 -0.005 0.000 1.147 433 L HN 0.738 nan 8.230 nan 0.000 0.483 434 L N 3.995 125.272 121.223 0.090 0.000 2.017 434 L HA -0.161 4.180 4.340 0.002 0.000 0.208 434 L C 2.278 179.155 176.870 0.012 0.000 1.073 434 L CA 2.478 57.364 54.840 0.077 0.000 0.745 434 L CB -0.654 41.468 42.059 0.106 0.000 0.894 434 L HN 0.960 nan 8.230 nan 0.000 0.432 435 T N -4.693 109.858 114.554 -0.006 0.000 2.867 435 T HA -0.144 4.207 4.350 0.002 0.000 0.268 435 T C 1.577 176.238 174.700 -0.064 0.000 1.057 435 T CA 1.653 63.703 62.100 -0.083 0.000 1.136 435 T CB -0.927 67.876 68.868 -0.109 0.000 0.874 435 T HN 0.587 nan 8.240 nan 0.000 0.466 436 T N -3.259 111.272 114.554 -0.038 0.000 2.955 436 T HA 0.523 4.875 4.350 0.002 0.000 0.251 436 T C 1.921 176.606 174.700 -0.026 0.000 1.002 436 T CA 0.758 62.835 62.100 -0.038 0.000 0.970 436 T CB 0.013 68.857 68.868 -0.040 0.000 1.091 436 T HN 0.924 nan 8.240 nan 0.000 0.495 437 G N 2.483 111.274 108.800 -0.016 0.000 2.176 437 G HA2 -0.262 3.699 3.960 0.002 0.000 0.253 437 G HA3 -0.262 3.699 3.960 0.002 0.000 0.253 437 G C -0.101 174.792 174.900 -0.012 0.000 0.979 437 G CA 0.212 45.306 45.100 -0.010 0.000 0.641 437 G HN 1.079 nan 8.290 nan 0.000 0.530 438 E N 0.947 121.137 120.200 -0.018 0.000 2.413 438 E HA 0.359 4.710 4.350 0.002 0.000 0.263 438 E C -0.258 176.332 176.600 -0.016 0.000 1.015 438 E CA -0.159 56.229 56.400 -0.020 0.000 0.916 438 E CB 0.775 30.459 29.700 -0.027 0.000 0.947 438 E HN 0.187 nan 8.360 nan 0.000 0.440 439 D N 2.240 122.631 120.400 -0.015 0.000 2.424 439 D HA 0.097 4.738 4.640 0.002 0.000 0.244 439 D C -0.697 175.593 176.300 -0.016 0.000 1.134 439 D CA -0.076 53.916 54.000 -0.014 0.000 0.881 439 D CB 0.531 41.325 40.800 -0.010 0.000 1.191 439 D HN 0.316 nan 8.370 nan 0.000 0.445 440 I N 3.058 123.618 120.570 -0.017 0.000 2.433 440 I HA 0.155 4.326 4.170 0.002 0.000 0.292 440 I C 0.364 176.474 176.117 -0.012 0.000 1.001 440 I CA -0.579 60.709 61.300 -0.019 0.000 1.119 440 I CB 1.575 39.561 38.000 -0.024 0.000 1.289 440 I HN 0.351 nan 8.210 nan 0.000 0.438 441 T N 5.438 119.989 114.554 -0.006 0.000 2.916 441 T HA 0.332 4.683 4.350 0.002 0.000 0.303 441 T C 0.086 174.796 174.700 0.017 0.000 1.025 441 T CA -0.141 61.963 62.100 0.007 0.000 1.142 441 T CB 0.939 69.813 68.868 0.010 0.000 0.947 441 T HN 0.293 nan 8.240 nan 0.000 0.544 442 V N 4.081 124.016 119.914 0.036 0.000 2.525 442 V HA 0.436 4.557 4.120 0.002 0.000 0.299 442 V C -0.415 175.755 176.094 0.128 0.000 1.034 442 V CA -0.720 61.623 62.300 0.072 0.000 0.863 442 V CB 1.986 33.833 31.823 0.040 0.000 0.999 442 V HN 0.713 nan 8.190 nan 0.000 0.423 443 V N 3.889 123.898 119.914 0.159 0.000 2.540 443 V HA 0.422 4.543 4.120 0.002 0.000 0.302 443 V C 0.016 176.196 176.094 0.142 0.000 1.035 443 V CA -0.766 61.613 62.300 0.131 0.000 0.873 443 V CB 1.963 33.829 31.823 0.071 0.000 0.992 443 V HN 0.931 nan 8.190 nan 0.000 0.428 444 E N 2.189 122.416 120.200 0.044 0.000 2.257 444 E HA 0.185 4.536 4.350 0.002 0.000 0.278 444 E C 0.946 177.458 176.600 -0.147 0.000 1.049 444 E CA 0.272 56.537 56.400 -0.226 0.000 0.876 444 E CB 1.166 30.710 29.700 -0.259 0.000 1.035 444 E HN 0.918 nan 8.360 nan 0.000 0.419 445 T N 0.468 114.926 114.554 -0.159 0.000 3.039 445 T HA 0.093 4.444 4.350 0.002 0.000 0.250 445 T C 0.894 175.540 174.700 -0.090 0.000 1.052 445 T CA 0.328 62.382 62.100 -0.078 0.000 1.125 445 T CB 0.557 69.410 68.868 -0.024 0.000 0.908 445 T HN 0.375 nan 8.240 nan 0.000 0.473 446 T N 0.010 114.480 114.554 -0.140 0.000 2.661 446 T HA 0.387 4.738 4.350 0.002 0.000 0.305 446 T C -1.723 172.884 174.700 -0.156 0.000 1.441 446 T CA -0.897 61.136 62.100 -0.112 0.000 0.999 446 T CB 1.201 70.032 68.868 -0.063 0.000 1.650 446 T HN -0.033 nan 8.240 nan 0.000 0.489 447 R N 2.162 122.598 120.500 -0.107 0.000 2.484 447 R HA 0.170 4.512 4.340 0.002 0.000 0.293 447 R C 0.414 176.656 176.300 -0.097 0.000 1.023 447 R CA 0.833 56.872 56.100 -0.102 0.000 1.037 447 R CB -1.042 29.223 30.300 -0.059 0.000 0.951 447 R HN 0.871 nan 8.270 nan 0.000 0.418 448 N N 0.614 119.253 118.700 -0.103 0.000 2.776 448 N HA -0.233 4.508 4.740 0.002 0.000 0.250 448 N C -0.694 174.816 175.510 0.000 0.000 1.112 448 N CA 1.249 54.284 53.050 -0.025 0.000 0.733 448 N CB -0.480 37.990 38.487 -0.028 0.000 1.097 448 N HN 0.690 nan 8.380 nan 0.000 0.558 449 E N -0.212 119.896 120.200 -0.153 0.000 2.335 449 E HA 0.471 4.822 4.350 0.002 0.000 0.280 449 E C -1.639 174.818 176.600 -0.238 0.000 0.918 449 E CA -0.624 55.755 56.400 -0.035 0.000 0.765 449 E CB 1.286 30.978 29.700 -0.015 0.000 1.218 449 E HN 0.167 nan 8.360 nan 0.000 0.425 450 Y N 1.179 121.530 120.300 0.085 0.000 2.534 450 Y HA 0.396 4.947 4.550 0.002 0.000 0.345 450 Y C -0.248 175.702 175.900 0.083 0.000 1.031 450 Y CA -1.208 56.938 58.100 0.076 0.000 1.022 450 Y CB 1.979 40.489 38.460 0.083 0.000 1.292 450 Y HN 0.388 nan 8.280 nan 0.000 0.459 451 N N 1.369 120.195 118.700 0.209 0.000 2.426 451 N HA 0.369 5.110 4.740 0.002 0.000 0.257 451 N C -1.207 174.371 175.510 0.113 0.000 1.002 451 N CA -0.330 52.803 53.050 0.138 0.000 0.942 451 N CB 1.776 40.316 38.487 0.089 0.000 1.112 451 N HN 0.297 nan 8.380 nan 0.000 0.499 452 V N 1.949 121.896 119.914 0.055 0.000 2.406 452 V HA 0.216 4.337 4.120 0.002 0.000 0.272 452 V C 0.643 176.714 176.094 -0.039 0.000 1.043 452 V CA -0.576 61.717 62.300 -0.012 0.000 0.915 452 V CB 1.000 32.770 31.823 -0.088 0.000 0.988 452 V HN 0.560 nan 8.190 nan 0.000 0.466 453 S N 3.556 119.245 115.700 -0.019 0.000 2.579 453 S HA 0.318 4.789 4.470 0.002 0.000 0.275 453 S C 0.256 174.836 174.600 -0.034 0.000 1.345 453 S CA -0.578 57.611 58.200 -0.019 0.000 1.031 453 S CB 1.379 64.574 63.200 -0.009 0.000 0.892 453 S HN 0.803 nan 8.310 nan 0.000 0.529 454 V N 0.732 120.631 119.914 -0.025 0.000 3.051 454 V HA 0.390 4.512 4.120 0.002 0.000 0.306 454 V C -2.499 173.556 176.094 -0.065 0.000 1.083 454 V CA -1.999 60.290 62.300 -0.018 0.000 1.104 454 V CB -0.798 31.023 31.823 -0.004 0.000 1.027 454 V HN 0.579 nan 8.190 nan 0.000 0.483 455 P HA 0.183 nan 4.420 nan 0.000 0.269 455 P C 0.564 177.793 177.300 -0.119 0.000 1.215 455 P CA -0.304 62.704 63.100 -0.152 0.000 0.780 455 P CB 0.502 32.041 31.700 -0.268 0.000 0.898 456 K N 1.438 121.787 120.400 -0.085 0.000 2.074 456 K HA -0.158 4.163 4.320 0.002 0.000 0.209 456 K C 0.159 176.719 176.600 -0.067 0.000 1.048 456 K CA 1.572 57.823 56.287 -0.061 0.000 0.926 456 K CB 0.001 32.474 32.500 -0.046 0.000 0.713 456 K HN 0.378 nan 8.250 nan 0.000 0.444 457 K N 1.432 121.778 120.400 -0.089 0.000 2.206 457 K HA 0.114 4.436 4.320 0.002 0.000 0.264 457 K C -0.756 175.761 176.600 -0.137 0.000 0.967 457 K CA -0.789 55.445 56.287 -0.089 0.000 0.844 457 K CB 1.343 33.799 32.500 -0.074 0.000 1.099 457 K HN -0.001 nan 8.250 nan 0.000 0.441 458 N N 3.540 122.172 118.700 -0.114 0.000 2.438 458 N HA 0.023 4.764 4.740 0.002 0.000 0.267 458 N C -1.772 173.651 175.510 -0.145 0.000 1.222 458 N CA -1.288 51.676 53.050 -0.143 0.000 0.930 458 N CB 0.935 39.380 38.487 -0.071 0.000 1.083 458 N HN 0.333 nan 8.380 nan 0.000 0.476 459 P HA 0.040 nan 4.420 nan 0.000 0.221 459 P C 0.498 177.789 177.300 -0.014 0.000 1.145 459 P CA 1.024 64.038 63.100 -0.143 0.000 0.795 459 P CB 0.027 31.583 31.700 -0.240 0.000 0.775 460 G N -0.205 108.597 108.800 0.004 0.000 2.153 460 G HA2 -0.243 3.718 3.960 0.002 0.000 0.252 460 G HA3 -0.243 3.718 3.960 0.002 0.000 0.252 460 G C -0.119 174.833 174.900 0.086 0.000 0.994 460 G CA 0.492 45.617 45.100 0.043 0.000 0.698 460 G HN 0.575 nan 8.290 nan 0.000 0.521 461 E N -2.005 118.269 120.200 0.124 0.000 2.409 461 E HA 0.527 4.878 4.350 0.002 0.000 0.280 461 E C -3.350 173.326 176.600 0.127 0.000 1.079 461 E CA -2.245 54.243 56.400 0.148 0.000 0.840 461 E CB 0.427 30.268 29.700 0.235 0.000 1.309 461 E HN 0.019 nan 8.360 nan 0.000 0.447 462 P HA 0.067 nan 4.420 nan 0.000 0.264 462 P C -1.381 175.740 177.300 -0.297 0.000 1.193 462 P CA 0.502 63.399 63.100 -0.339 0.000 0.763 462 P CB -0.220 30.971 31.700 -0.849 0.000 0.810 463 Y N 0.462 120.463 120.300 -0.498 0.000 2.638 463 Y HA 0.795 5.346 4.550 0.002 0.000 0.339 463 Y C -1.402 174.244 175.900 -0.424 0.000 1.084 463 Y CA -1.586 56.126 58.100 -0.647 0.000 1.068 463 Y CB 0.861 39.176 38.460 -0.242 0.000 1.294 463 Y HN 0.035 nan 8.280 nan 0.000 0.480 464 V N 3.037 122.905 119.914 -0.076 0.000 2.540 464 V HA 0.469 4.591 4.120 0.002 0.000 0.302 464 V C -0.480 175.699 176.094 0.142 0.000 1.035 464 V CA -0.796 61.501 62.300 -0.005 0.000 0.873 464 V CB 1.601 33.444 31.823 0.033 0.000 0.992 464 V HN 0.698 nan 8.190 nan 0.000 0.428 465 I N 3.740 124.353 120.570 0.072 0.000 2.404 465 I HA 0.452 4.623 4.170 0.002 0.000 0.293 465 I C -0.131 176.033 176.117 0.079 0.000 0.992 465 I CA -0.421 60.920 61.300 0.067 0.000 1.149 465 I CB 1.893 39.887 38.000 -0.009 0.000 1.315 465 I HN 0.638 nan 8.210 nan 0.000 0.446 466 Q N 6.662 126.513 119.800 0.085 0.000 2.257 466 Q HA 0.588 4.930 4.340 0.002 0.000 0.255 466 Q C -1.649 174.311 176.000 -0.067 0.000 0.920 466 Q CA -0.615 55.207 55.803 0.032 0.000 0.927 466 Q CB 1.378 30.167 28.738 0.086 0.000 1.229 466 Q HN 0.589 nan 8.270 nan 0.000 0.433 467 L N 3.628 124.766 121.223 -0.143 0.000 2.317 467 L HA 0.525 4.867 4.340 0.002 0.000 0.281 467 L C -0.272 176.512 176.870 -0.143 0.000 1.024 467 L CA -0.778 53.986 54.840 -0.127 0.000 0.810 467 L CB 1.660 43.649 42.059 -0.118 0.000 1.240 467 L HN 0.533 nan 8.230 nan 0.000 0.427 468 K N 3.317 123.656 120.400 -0.101 0.000 2.227 468 K HA 0.567 4.888 4.320 0.002 0.000 0.280 468 K C -0.831 175.727 176.600 -0.071 0.000 1.041 468 K CA -0.507 55.730 56.287 -0.083 0.000 0.905 468 K CB 1.371 33.836 32.500 -0.058 0.000 1.068 468 K HN 0.500 nan 8.250 nan 0.000 0.470 469 V N -0.321 119.562 119.914 -0.052 0.000 2.960 469 V HA 0.959 5.081 4.120 0.002 0.000 0.315 469 V C -0.592 175.499 176.094 -0.005 0.000 1.087 469 V CA -0.936 61.354 62.300 -0.017 0.000 0.982 469 V CB 1.434 33.287 31.823 0.051 0.000 1.039 469 V HN 0.911 nan 8.190 nan 0.000 0.437 470 R N 0.648 121.152 120.500 0.006 0.000 2.867 470 R HA 1.001 5.342 4.340 0.002 0.000 0.268 470 R C -0.143 176.164 176.300 0.013 0.000 1.014 470 R CA -0.402 55.703 56.100 0.008 0.000 0.946 470 R CB 1.342 31.646 30.300 0.007 0.000 1.208 470 R HN 2.304 nan 8.270 nan 0.000 0.477 471 A N 0.000 122.826 122.820 0.010 0.000 2.254 471 A HA 0.000 4.321 4.320 0.002 0.000 0.244 471 A CA 0.000 52.042 52.037 0.008 0.000 0.836 471 A CB 0.000 19.005 19.000 0.007 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486