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 2ard_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKPIKNIVIV GGGTAGWMAA SYLVRALQQQ ANITLIESAA IPRIGVGEAT DATA SEQUENCE IPSLQKVFFD FLGIPEREWM PQVNGAFKAA IKFVNWRKSP DPSRDDHFYH DATA SEQUENCE LFGNVPNCDG VPLTHYWLRK REQGFQQPME YACYPQPGAL DGKLAPCLSD DATA SEQUENCE GTRQMSHAWH FDAHLVADFL KRWAVERGVN RVVDEVVDVR LNNRGYISNL DATA SEQUENCE LTKEGRTLEA DLFIDCSGMR GLLINQALKE PFIDMSDYLL CDSAVASAVP DATA SEQUENCE NDDARDGVEP YTSSIAMNSG WTWKIPMLGR FGSGYVFSSH FTSRDQATAD DATA SEQUENCE FLKLWGLSDN QPLNQIKFRV GRNKRAWVNN CVSIGLSSCF LEPLESTGIY DATA SEQUENCE FIYAALYQLV KHFPDTSFDP RLSDAFNAEI VHMFDDCRDF VQAHYFTTSR DATA SEQUENCE DDTPFWLANR HDLRLSDAIK EKVQRYKAGL PLTTTSXXXX XXXXXXXXEF DATA SEQUENCE XXFWLNGNYY CIFAGLGMLP DRSLPLLQHR PESIEKAEAM FASIRREAER DATA SEQUENCE LRTSLPTNYD YLRSLRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.499 175.510 -0.018 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 K N 2.042 122.433 120.400 -0.014 0.000 2.550 3 K HA 0.139 4.459 4.320 0.000 0.000 0.280 3 K C -2.171 174.414 176.600 -0.025 0.000 0.987 3 K CA -0.156 56.123 56.287 -0.013 0.000 1.048 3 K CB -0.973 nan 32.500 nan 0.000 0.879 3 K HN 0.322 nan 8.250 nan 0.000 0.491 4 P HA 0.157 nan 4.420 nan 0.000 0.272 4 P C -0.300 176.991 177.300 -0.015 0.000 1.240 4 P CA -0.659 62.438 63.100 -0.006 0.000 0.791 4 P CB 0.344 32.056 31.700 0.021 0.000 0.978 5 I N 1.966 122.530 120.570 -0.009 0.000 2.533 5 I HA 0.058 4.228 4.170 0.000 0.000 0.284 5 I C 1.584 177.733 176.117 0.053 0.000 1.109 5 I CA 0.629 61.924 61.300 -0.008 0.000 1.412 5 I CB -0.098 37.867 38.000 -0.058 0.000 1.396 5 I HN 0.492 nan 8.210 nan 0.000 0.543 6 K N 3.983 124.394 120.400 0.018 0.000 2.362 6 K HA 0.174 4.494 4.320 0.000 0.000 0.203 6 K C 0.055 176.652 176.600 -0.005 0.000 1.198 6 K CA 0.116 56.409 56.287 0.010 0.000 0.908 6 K CB 0.514 33.014 32.500 0.000 0.000 1.236 6 K HN 0.536 nan 8.250 nan 0.000 0.487 7 N N 1.424 120.108 118.700 -0.027 0.000 2.419 7 N HA 0.321 5.061 4.740 0.000 0.000 0.277 7 N C -0.904 174.538 175.510 -0.114 0.000 1.006 7 N CA -0.079 52.935 53.050 -0.061 0.000 0.923 7 N CB 1.808 40.255 38.487 -0.067 0.000 1.140 7 N HN 0.058 nan 8.380 nan 0.000 0.488 8 I N 1.355 121.857 120.570 -0.113 0.000 2.465 8 I HA 0.346 4.516 4.170 0.000 0.000 0.291 8 I C -0.471 175.535 176.117 -0.185 0.000 1.014 8 I CA -0.979 60.228 61.300 -0.156 0.000 1.093 8 I CB 2.218 40.188 38.000 -0.051 0.000 1.267 8 I HN -0.014 nan 8.210 nan 0.000 0.431 9 V N 7.106 126.843 119.914 -0.295 0.000 2.495 9 V HA 0.477 4.598 4.120 0.000 0.000 0.298 9 V C -0.090 175.962 176.094 -0.069 0.000 1.031 9 V CA -0.488 61.714 62.300 -0.163 0.000 0.871 9 V CB 1.996 33.753 31.823 -0.110 0.000 0.988 9 V HN 0.446 nan 8.190 nan 0.000 0.432 10 I N 4.994 125.525 120.570 -0.065 0.000 2.359 10 I HA 0.427 4.597 4.170 0.000 0.000 0.294 10 I C -0.370 175.710 176.117 -0.062 0.000 0.987 10 I CA -0.765 60.493 61.300 -0.071 0.000 1.225 10 I CB 1.854 39.765 38.000 -0.149 0.000 1.366 10 I HN 0.223 nan 8.210 nan 0.000 0.466 11 V N 5.626 125.524 119.914 -0.027 0.000 2.333 11 V HA 0.796 4.916 4.120 0.000 0.000 0.274 11 V C 0.436 176.488 176.094 -0.069 0.000 1.028 11 V CA -0.204 62.079 62.300 -0.028 0.000 0.851 11 V CB 0.487 32.315 31.823 0.008 0.000 1.000 11 V HN 1.077 nan 8.190 nan 0.000 0.456 12 G N 3.641 112.383 108.800 -0.097 0.000 2.742 12 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 12 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 12 G C -0.017 174.761 174.900 -0.203 0.000 1.220 12 G CA -0.400 44.642 45.100 -0.097 0.000 0.783 12 G HN 1.195 nan 8.290 nan 0.000 0.646 13 G N 0.262 108.998 108.800 -0.106 0.000 4.543 13 G HA2 0.707 4.667 3.960 0.000 0.000 0.286 13 G HA3 0.707 4.667 3.960 0.000 0.000 0.286 13 G C 0.789 175.822 174.900 0.221 0.000 1.112 13 G CA 1.010 46.041 45.100 -0.114 0.000 0.870 13 G HN 1.382 nan 8.290 nan 0.000 0.540 14 G N -0.046 108.812 108.800 0.098 0.000 2.489 14 G HA2 0.341 4.301 3.960 0.000 0.000 0.271 14 G HA3 0.341 4.301 3.960 0.000 0.000 0.271 14 G C 1.152 176.157 174.900 0.175 0.000 1.427 14 G CA 0.608 45.795 45.100 0.145 0.000 1.057 14 G HN 0.065 nan 8.290 nan 0.000 0.532 15 T N 0.895 115.517 114.554 0.114 0.000 2.674 15 T HA -0.100 4.250 4.350 0.000 0.000 0.265 15 T C 2.831 177.553 174.700 0.036 0.000 1.039 15 T CA 2.074 64.223 62.100 0.082 0.000 1.150 15 T CB -0.638 68.258 68.868 0.046 0.000 0.864 15 T HN 0.615 nan 8.240 nan 0.000 0.427 16 A N 1.420 124.244 122.820 0.007 0.000 1.927 16 A HA -0.055 4.266 4.320 0.000 0.000 0.220 16 A C 2.592 180.151 177.584 -0.041 0.000 1.185 16 A CA 2.220 54.245 52.037 -0.020 0.000 0.639 16 A CB -1.482 17.511 19.000 -0.013 0.000 0.820 16 A HN 0.542 nan 8.150 nan 0.000 0.451 17 G N -1.979 106.771 108.800 -0.083 0.000 2.421 17 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 17 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 17 G C 1.377 176.089 174.900 -0.314 0.000 1.171 17 G CA 0.940 45.889 45.100 -0.252 0.000 0.775 17 G HN 0.684 nan 8.290 nan 0.000 0.543 18 W N 0.190 121.514 121.300 0.041 0.000 2.576 18 W HA 0.300 4.960 4.660 0.000 0.000 0.270 18 W C 2.828 179.423 176.519 0.127 0.000 1.255 18 W CA -0.070 57.320 57.345 0.076 0.000 1.314 18 W CB -0.071 29.424 29.460 0.058 0.000 1.101 18 W HN 0.067 nan 8.180 nan 0.000 0.595 19 M N -0.061 119.675 119.600 0.227 0.000 2.159 19 M HA -0.175 4.305 4.480 0.000 0.000 0.263 19 M C 2.318 178.816 176.300 0.330 0.000 1.063 19 M CA 1.864 57.290 55.300 0.211 0.000 1.110 19 M CB -0.679 31.797 32.600 -0.206 0.000 1.374 19 M HN 0.084 nan 8.290 nan 0.000 0.411 20 A N 0.148 123.067 122.820 0.166 0.000 1.929 20 A HA 0.057 4.377 4.320 0.000 0.000 0.216 20 A C 2.338 180.036 177.584 0.190 0.000 1.176 20 A CA 1.619 53.744 52.037 0.147 0.000 0.628 20 A CB -0.710 18.305 19.000 0.026 0.000 0.816 20 A HN 0.474 nan 8.150 nan 0.000 0.444 21 A N 0.258 123.172 122.820 0.157 0.000 1.930 21 A HA -0.034 4.286 4.320 0.000 0.000 0.217 21 A C 2.450 180.217 177.584 0.304 0.000 1.175 21 A CA 2.107 54.246 52.037 0.170 0.000 0.627 21 A CB -0.745 18.332 19.000 0.128 0.000 0.815 21 A HN 0.722 nan 8.150 nan 0.000 0.443 22 S N -1.803 114.150 115.700 0.422 0.000 2.395 22 S HA -0.109 4.361 4.470 0.000 0.000 0.225 22 S C 1.925 176.779 174.600 0.423 0.000 1.027 22 S CA 1.078 59.588 58.200 0.516 0.000 0.965 22 S CB -0.786 62.688 63.200 0.456 0.000 0.812 22 S HN 0.563 nan 8.310 nan 0.000 0.482 23 Y N 2.370 122.838 120.300 0.281 0.000 2.145 23 Y HA 0.051 4.601 4.550 0.000 0.000 0.286 23 Y C 2.100 178.147 175.900 0.245 0.000 1.145 23 Y CA 1.368 59.627 58.100 0.264 0.000 1.148 23 Y CB -0.333 38.277 38.460 0.250 0.000 0.981 23 Y HN 0.144 nan 8.280 nan 0.000 0.507 24 L N -1.364 120.064 121.223 0.341 0.000 2.141 24 L HA -0.169 4.171 4.340 0.000 0.000 0.209 24 L C 2.395 179.321 176.870 0.093 0.000 1.094 24 L CA 0.882 55.827 54.840 0.176 0.000 0.763 24 L CB -0.571 41.567 42.059 0.132 0.000 0.908 24 L HN 0.147 nan 8.230 nan 0.000 0.437 25 V N -0.032 119.965 119.914 0.137 0.000 2.809 25 V HA -0.206 3.914 4.120 0.000 0.000 0.256 25 V C 2.634 178.750 176.094 0.037 0.000 1.080 25 V CA 1.438 63.781 62.300 0.071 0.000 1.102 25 V CB -0.153 31.714 31.823 0.074 0.000 0.705 25 V HN 0.415 nan 8.190 nan 0.000 0.475 26 R N 0.434 120.987 120.500 0.089 0.000 2.080 26 R HA 0.188 4.528 4.340 0.000 0.000 0.222 26 R C 2.114 178.363 176.300 -0.085 0.000 1.107 26 R CA 1.767 57.855 56.100 -0.020 0.000 0.980 26 R CB -0.711 29.554 30.300 -0.059 0.000 0.879 26 R HN 0.421 nan 8.270 nan 0.000 0.439 27 A N 0.610 123.456 122.820 0.044 0.000 1.897 27 A HA 0.102 4.422 4.320 0.000 0.000 0.215 27 A C 1.158 178.692 177.584 -0.083 0.000 1.181 27 A CA 0.700 52.782 52.037 0.076 0.000 0.620 27 A CB -0.319 18.721 19.000 0.066 0.000 0.821 27 A HN 0.276 nan 8.150 nan 0.000 0.443 28 L N 1.277 122.424 121.223 -0.127 0.000 2.583 28 L HA 0.048 4.389 4.340 0.000 0.000 0.239 28 L C 1.107 177.911 176.870 -0.110 0.000 1.347 28 L CA -0.517 54.222 54.840 -0.168 0.000 1.246 28 L CB 0.023 41.963 42.059 -0.198 0.000 1.496 28 L HN 0.384 nan 8.230 nan 0.000 0.413 29 Q N 0.175 119.914 119.800 -0.102 0.000 2.217 29 Q HA -0.152 4.188 4.340 0.000 0.000 0.209 29 Q C 0.578 176.532 176.000 -0.076 0.000 0.988 29 Q CA 1.420 57.169 55.803 -0.090 0.000 0.878 29 Q CB 0.102 28.787 28.738 -0.089 0.000 0.909 29 Q HN 0.610 nan 8.270 nan 0.000 0.424 30 Q N -1.039 118.719 119.800 -0.070 0.000 2.683 30 Q HA 0.240 4.580 4.340 0.000 0.000 0.302 30 Q C -0.530 175.442 176.000 -0.048 0.000 1.042 30 Q CA -0.603 55.167 55.803 -0.054 0.000 0.773 30 Q CB 0.923 29.634 28.738 -0.045 0.000 1.508 30 Q HN 0.121 nan 8.270 nan 0.000 0.459 31 Q N -0.773 119.006 119.800 -0.034 0.000 2.406 31 Q HA -0.141 4.199 4.340 0.000 0.000 0.339 31 Q C -0.887 175.102 176.000 -0.018 0.000 1.337 31 Q CA 0.854 56.644 55.803 -0.022 0.000 0.985 31 Q CB -1.692 27.038 28.738 -0.012 0.000 1.216 31 Q HN 0.482 nan 8.270 nan 0.000 0.415 32 A N 1.315 124.119 122.820 -0.027 0.000 2.381 32 A HA 0.698 5.018 4.320 0.000 0.000 0.299 32 A C -0.913 176.658 177.584 -0.021 0.000 1.049 32 A CA -0.651 51.373 52.037 -0.022 0.000 0.715 32 A CB 1.534 20.509 19.000 -0.042 0.000 1.222 32 A HN 0.220 nan 8.150 nan 0.000 0.428 33 N N 1.586 120.276 118.700 -0.017 0.000 2.531 33 N HA 0.600 5.340 4.740 0.000 0.000 0.268 33 N C -1.370 174.125 175.510 -0.026 0.000 1.023 33 N CA -0.167 52.871 53.050 -0.021 0.000 0.896 33 N CB 0.892 39.366 38.487 -0.022 0.000 1.233 33 N HN 0.564 nan 8.380 nan 0.000 0.512 34 I N 1.935 122.494 120.570 -0.019 0.000 2.389 34 I HA 0.396 4.566 4.170 0.000 0.000 0.288 34 I C -0.358 175.747 176.117 -0.020 0.000 0.999 34 I CA -0.577 60.710 61.300 -0.021 0.000 1.129 34 I CB 1.873 39.873 38.000 -0.001 0.000 1.288 34 I HN 0.261 nan 8.210 nan 0.000 0.444 35 T N 6.933 121.463 114.554 -0.041 0.000 2.824 35 T HA 0.527 4.877 4.350 0.000 0.000 0.282 35 T C -0.586 174.074 174.700 -0.066 0.000 0.993 35 T CA -0.505 61.576 62.100 -0.032 0.000 0.967 35 T CB 2.095 70.952 68.868 -0.019 0.000 0.960 35 T HN 0.385 nan 8.240 nan 0.000 0.441 36 L N 4.305 125.474 121.223 -0.089 0.000 2.325 36 L HA 0.727 5.067 4.340 0.000 0.000 0.281 36 L C -0.915 175.894 176.870 -0.101 0.000 1.004 36 L CA -1.085 53.641 54.840 -0.190 0.000 0.823 36 L CB 0.909 42.666 42.059 -0.503 0.000 1.236 36 L HN 0.749 nan 8.230 nan 0.000 0.415 37 I N 4.758 125.285 120.570 -0.072 0.000 2.336 37 I HA 0.406 4.576 4.170 0.000 0.000 0.292 37 I C -0.928 175.179 176.117 -0.015 0.000 0.991 37 I CA 0.020 61.311 61.300 -0.014 0.000 1.227 37 I CB 1.207 39.214 38.000 0.011 0.000 1.366 37 I HN 0.773 nan 8.210 nan 0.000 0.466 38 E N 4.534 124.752 120.200 0.030 0.000 2.265 38 E HA 0.278 4.628 4.350 0.000 0.000 0.262 38 E C -1.069 175.568 176.600 0.062 0.000 0.889 38 E CA -0.793 55.636 56.400 0.048 0.000 0.789 38 E CB 1.538 31.296 29.700 0.096 0.000 1.221 38 E HN 0.459 nan 8.360 nan 0.000 0.414 39 S N 2.538 118.265 115.700 0.045 0.000 2.481 39 S HA 0.243 4.713 4.470 0.000 0.000 0.282 39 S C 1.061 175.695 174.600 0.055 0.000 1.243 39 S CA 0.166 58.392 58.200 0.043 0.000 1.078 39 S CB 0.457 63.675 63.200 0.029 0.000 0.916 39 S HN 0.695 nan 8.310 nan 0.000 0.495 40 A N 4.866 127.720 122.820 0.057 0.000 2.168 40 A HA 0.252 4.573 4.320 0.000 0.000 0.215 40 A C 2.180 179.793 177.584 0.049 0.000 1.152 40 A CA 1.169 53.243 52.037 0.061 0.000 0.716 40 A CB -0.749 18.287 19.000 0.060 0.000 0.794 40 A HN 1.141 nan 8.150 nan 0.000 0.465 41 A N -0.167 122.676 122.820 0.038 0.000 2.014 41 A HA 0.219 4.539 4.320 0.000 0.000 0.218 41 A C 0.966 178.567 177.584 0.030 0.000 1.163 41 A CA 0.551 52.606 52.037 0.030 0.000 0.652 41 A CB -0.233 18.781 19.000 0.023 0.000 0.808 41 A HN 0.444 nan 8.150 nan 0.000 0.449 42 I N 2.358 122.948 120.570 0.033 0.000 2.337 42 I HA 0.235 4.405 4.170 0.000 0.000 0.285 42 I C -2.274 173.869 176.117 0.044 0.000 1.041 42 I CA -1.940 59.378 61.300 0.030 0.000 1.199 42 I CB 1.004 39.017 38.000 0.021 0.000 1.370 42 I HN 0.135 nan 8.210 nan 0.000 0.470 43 P HA 0.239 nan 4.420 nan 0.000 0.274 43 P C -0.323 177.017 177.300 0.067 0.000 1.246 43 P CA -0.506 62.632 63.100 0.064 0.000 0.795 43 P CB 0.839 32.572 31.700 0.055 0.000 1.006 44 R N 0.361 120.918 120.500 0.094 0.000 2.694 44 R HA 0.232 4.573 4.340 0.000 0.000 0.268 44 R C 0.565 176.908 176.300 0.072 0.000 1.061 44 R CA -0.542 55.614 56.100 0.094 0.000 1.133 44 R CB -0.000 30.383 30.300 0.139 0.000 1.020 44 R HN 0.506 nan 8.270 nan 0.000 0.475 45 I N 1.597 122.197 120.570 0.049 0.000 2.505 45 I HA -0.008 4.162 4.170 0.000 0.000 0.287 45 I C 1.081 177.239 176.117 0.069 0.000 1.104 45 I CA 0.611 61.934 61.300 0.038 0.000 1.387 45 I CB 0.790 38.784 38.000 -0.009 0.000 1.404 45 I HN 0.756 nan 8.210 nan 0.000 0.528 46 G N 7.028 115.878 108.800 0.083 0.000 3.340 46 G HA2 0.299 4.259 3.960 0.000 0.000 0.240 46 G HA3 0.299 4.259 3.960 0.000 0.000 0.240 46 G C 0.093 175.072 174.900 0.131 0.000 1.327 46 G CA 0.401 45.566 45.100 0.109 0.000 1.170 46 G HN 0.530 nan 8.290 nan 0.000 0.520 47 V N -4.804 115.178 119.914 0.113 0.000 3.119 47 V HA 1.001 5.122 4.120 0.000 0.000 0.311 47 V C 0.305 176.440 176.094 0.069 0.000 1.259 47 V CA -0.772 61.595 62.300 0.112 0.000 1.067 47 V CB 1.424 33.319 31.823 0.120 0.000 1.123 47 V HN 1.222 nan 8.190 nan 0.000 0.463 48 G N 0.463 109.269 108.800 0.009 0.000 2.859 48 G HA2 -0.020 3.941 3.960 0.000 0.000 0.251 48 G HA3 -0.020 3.941 3.960 0.000 0.000 0.251 48 G C -0.418 174.572 174.900 0.150 0.000 0.978 48 G CA 0.201 45.321 45.100 0.034 0.000 1.270 48 G HN 0.986 nan 8.290 nan 0.000 0.601 49 E N -0.657 119.540 120.200 -0.005 0.000 2.571 49 E HA 0.409 4.759 4.350 0.000 0.000 0.222 49 E C 1.097 177.550 176.600 -0.245 0.000 0.904 49 E CA 0.490 56.881 56.400 -0.015 0.000 1.157 49 E CB 1.237 30.990 29.700 0.088 0.000 1.158 49 E HN 0.929 nan 8.360 nan 0.000 0.540 50 A N 1.479 124.213 122.820 -0.144 0.000 2.337 50 A HA 0.681 5.001 4.320 0.000 0.000 0.331 50 A C 0.034 177.629 177.584 0.018 0.000 1.137 50 A CA -0.398 51.646 52.037 0.011 0.000 0.807 50 A CB 1.149 20.259 19.000 0.183 0.000 1.250 50 A HN 0.054 nan 8.150 nan 0.000 0.468 51 T N -1.200 113.423 114.554 0.116 0.000 2.838 51 T HA 0.747 5.097 4.350 0.000 0.000 0.292 51 T C -0.151 174.688 174.700 0.231 0.000 1.113 51 T CA -0.434 61.788 62.100 0.202 0.000 1.008 51 T CB 0.964 70.013 68.868 0.300 0.000 1.259 51 T HN 1.197 nan 8.240 nan 0.000 0.520 52 I N -2.167 118.542 120.570 0.231 0.000 2.750 52 I HA 0.575 4.745 4.170 0.000 0.000 0.308 52 I C -2.258 173.836 176.117 -0.038 0.000 1.016 52 I CA -3.364 57.937 61.300 0.001 0.000 1.098 52 I CB 1.964 40.007 38.000 0.071 0.000 1.279 52 I HN 0.285 nan 8.210 nan 0.000 0.454 53 P HA -0.180 nan 4.420 nan 0.000 0.217 53 P C 1.589 178.984 177.300 0.159 0.000 1.148 53 P CA 1.929 64.868 63.100 -0.268 0.000 0.828 53 P CB -0.057 31.345 31.700 -0.497 0.000 0.783 54 S N -0.644 115.158 115.700 0.169 0.000 2.462 54 S HA -0.189 4.281 4.470 0.000 0.000 0.243 54 S C 1.794 176.456 174.600 0.103 0.000 1.003 54 S CA 0.977 59.322 58.200 0.243 0.000 0.970 54 S CB -1.618 61.827 63.200 0.408 0.000 0.762 54 S HN 0.066 nan 8.310 nan 0.000 0.510 55 L N 1.432 122.721 121.223 0.111 0.000 2.043 55 L HA -0.188 4.152 4.340 0.000 0.000 0.212 55 L C 2.647 179.399 176.870 -0.196 0.000 1.075 55 L CA 2.247 56.890 54.840 -0.328 0.000 0.752 55 L CB -0.813 41.289 42.059 0.071 0.000 0.891 55 L HN 0.335 nan 8.230 nan 0.000 0.432 56 Q N -0.534 119.315 119.800 0.082 0.000 2.020 56 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 56 Q C 2.384 178.464 176.000 0.133 0.000 0.974 56 Q CA 2.284 58.176 55.803 0.148 0.000 0.829 56 Q CB -0.141 28.755 28.738 0.264 0.000 0.894 56 Q HN 0.297 nan 8.270 nan 0.000 0.433 57 K N -1.185 119.298 120.400 0.138 0.000 2.063 57 K HA -0.054 4.266 4.320 0.000 0.000 0.208 57 K C 2.061 178.723 176.600 0.103 0.000 1.048 57 K CA 1.343 57.704 56.287 0.122 0.000 0.928 57 K CB -0.709 31.862 32.500 0.119 0.000 0.713 57 K HN 0.290 nan 8.250 nan 0.000 0.442 58 V N -1.334 118.603 119.914 0.039 0.000 2.795 58 V HA 0.148 4.268 4.120 0.000 0.000 0.243 58 V C 1.656 177.816 176.094 0.110 0.000 1.069 58 V CA 1.213 63.555 62.300 0.069 0.000 1.089 58 V CB -0.293 31.564 31.823 0.057 0.000 0.756 58 V HN 0.370 nan 8.190 nan 0.000 0.471 59 F N -0.050 119.725 119.950 -0.292 0.000 2.287 59 F HA 0.164 4.691 4.527 0.000 0.000 0.276 59 F C 2.020 177.688 175.800 -0.220 0.000 1.047 59 F CA 1.094 58.909 58.000 -0.308 0.000 1.194 59 F CB -0.294 38.267 39.000 -0.732 0.000 1.118 59 F HN 0.058 nan 8.300 nan 0.000 0.556 60 F N 1.456 121.260 119.950 -0.244 0.000 2.146 60 F HA -0.144 4.383 4.527 0.000 0.000 0.298 60 F C 2.312 177.998 175.800 -0.190 0.000 1.096 60 F CA 1.558 59.349 58.000 -0.348 0.000 1.275 60 F CB -1.106 37.703 39.000 -0.319 0.000 1.008 60 F HN 0.017 nan 8.300 nan 0.000 0.480 61 D N -0.479 119.995 120.400 0.123 0.000 2.149 61 D HA -0.236 4.404 4.640 0.000 0.000 0.198 61 D C 2.098 178.428 176.300 0.050 0.000 0.990 61 D CA 1.078 55.136 54.000 0.096 0.000 0.839 61 D CB -0.687 40.186 40.800 0.122 0.000 0.948 61 D HN 0.248 nan 8.370 nan 0.000 0.460 62 F N 0.828 120.721 119.950 -0.096 0.000 2.216 62 F HA -0.066 4.461 4.527 0.000 0.000 0.300 62 F C 1.932 177.600 175.800 -0.219 0.000 1.085 62 F CA 0.975 58.889 58.000 -0.143 0.000 1.326 62 F CB -0.031 38.887 39.000 -0.137 0.000 1.027 62 F HN -0.084 nan 8.300 nan 0.000 0.497 63 L N -0.534 120.520 121.223 -0.282 0.000 2.341 63 L HA 0.198 4.538 4.340 0.000 0.000 0.214 63 L C 1.761 178.551 176.870 -0.133 0.000 1.115 63 L CA 0.730 55.361 54.840 -0.348 0.000 0.820 63 L CB -0.862 40.791 42.059 -0.676 0.000 0.944 63 L HN 0.337 nan 8.230 nan 0.000 0.452 64 G N 1.153 109.901 108.800 -0.088 0.000 2.142 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 64 G C 0.023 174.959 174.900 0.060 0.000 1.015 64 G CA -0.284 44.816 45.100 0.001 0.000 0.716 64 G HN 0.285 nan 8.290 nan 0.000 0.508 65 I N 1.855 122.456 120.570 0.051 0.000 2.328 65 I HA 0.336 4.506 4.170 0.000 0.000 0.287 65 I C -1.789 174.406 176.117 0.130 0.000 1.012 65 I CA -2.511 58.849 61.300 0.099 0.000 1.195 65 I CB 1.612 39.660 38.000 0.081 0.000 1.350 65 I HN -0.104 nan 8.210 nan 0.000 0.464 66 P HA 0.074 nan 4.420 nan 0.000 0.272 66 P C 0.554 177.823 177.300 -0.051 0.000 1.230 66 P CA -0.174 62.966 63.100 0.066 0.000 0.788 66 P CB 1.244 32.965 31.700 0.035 0.000 0.949 67 E N 1.179 121.317 120.200 -0.104 0.000 2.070 67 E HA -0.280 4.070 4.350 0.000 0.000 0.197 67 E C 1.968 178.180 176.600 -0.646 0.000 1.004 67 E CA 1.868 57.972 56.400 -0.493 0.000 0.805 67 E CB 0.001 29.654 29.700 -0.078 0.000 0.744 67 E HN 0.269 nan 8.360 nan 0.000 0.451 68 R N 0.372 120.700 120.500 -0.286 0.000 2.328 68 R HA -0.027 4.313 4.340 0.000 0.000 0.207 68 R C 1.723 177.864 176.300 -0.265 0.000 1.056 68 R CA 1.556 57.513 56.100 -0.238 0.000 1.016 68 R CB -0.755 29.484 30.300 -0.101 0.000 0.872 68 R HN 0.424 nan 8.270 nan 0.000 0.471 69 E N -0.139 119.889 120.200 -0.285 0.000 2.201 69 E HA 0.042 4.392 4.350 0.000 0.000 0.193 69 E C 1.767 178.201 176.600 -0.276 0.000 0.957 69 E CA 0.802 57.100 56.400 -0.169 0.000 0.858 69 E CB -0.029 29.663 29.700 -0.014 0.000 0.816 69 E HN 0.804 nan 8.360 nan 0.000 0.475 70 W N -0.084 120.899 121.300 -0.527 0.000 2.704 70 W HA 0.147 4.807 4.660 0.000 0.000 0.266 70 W C 1.535 177.647 176.519 -0.678 0.000 1.266 70 W CA -0.161 56.632 57.345 -0.921 0.000 1.377 70 W CB -0.537 28.151 29.460 -1.287 0.000 1.082 70 W HN -0.065 nan 8.180 nan 0.000 0.608 71 M N 1.476 120.397 119.600 -1.132 0.000 2.059 71 M HA -0.121 4.359 4.480 0.000 0.000 0.259 71 M C -0.448 175.605 176.300 -0.412 0.000 1.072 71 M CA 2.291 57.071 55.300 -0.865 0.000 1.117 71 M CB -1.931 30.129 32.600 -0.900 0.000 1.320 71 M HN -0.256 nan 8.290 nan 0.000 0.408 72 P HA -0.170 nan 4.420 nan 0.000 0.218 72 P C 0.838 178.047 177.300 -0.152 0.000 1.146 72 P CA 1.286 64.263 63.100 -0.205 0.000 0.813 72 P CB -0.178 31.419 31.700 -0.172 0.000 0.778 73 Q N -1.001 118.679 119.800 -0.200 0.000 2.403 73 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 73 Q C 0.913 176.851 176.000 -0.103 0.000 0.932 73 Q CA 0.681 56.402 55.803 -0.137 0.000 0.945 73 Q CB 0.297 28.923 28.738 -0.187 0.000 1.045 73 Q HN 0.252 nan 8.270 nan 0.000 0.511 74 V N -2.907 116.949 119.914 -0.097 0.000 2.991 74 V HA 0.296 4.416 4.120 0.000 0.000 0.355 74 V C 0.118 176.265 176.094 0.088 0.000 1.384 74 V CA -0.390 61.917 62.300 0.012 0.000 1.171 74 V CB -0.025 31.810 31.823 0.019 0.000 1.190 74 V HN 0.232 nan 8.190 nan 0.000 0.540 75 N N 1.600 120.323 118.700 0.038 0.000 2.721 75 N HA -0.154 4.586 4.740 0.000 0.000 0.249 75 N C 0.613 176.172 175.510 0.082 0.000 1.072 75 N CA 1.091 54.175 53.050 0.057 0.000 0.710 75 N CB -1.118 37.427 38.487 0.096 0.000 0.993 75 N HN 1.117 nan 8.380 nan 0.000 0.547 76 G N -0.551 108.264 108.800 0.025 0.000 2.432 76 G HA2 0.541 4.501 3.960 0.000 0.000 0.239 76 G HA3 0.541 4.501 3.960 0.000 0.000 0.239 76 G C 0.167 175.005 174.900 -0.104 0.000 1.291 76 G CA 0.385 45.497 45.100 0.020 0.000 0.863 76 G HN 0.660 nan 8.290 nan 0.000 0.560 77 A N 1.307 124.093 122.820 -0.056 0.000 2.486 77 A HA 0.862 5.182 4.320 0.000 0.000 0.289 77 A C -1.251 176.135 177.584 -0.330 0.000 1.176 77 A CA -0.804 51.133 52.037 -0.167 0.000 0.757 77 A CB 1.164 20.225 19.000 0.101 0.000 1.337 77 A HN 0.548 nan 8.150 nan 0.000 0.423 78 F N 0.694 120.641 119.950 -0.005 0.000 2.421 78 F HA 0.548 5.075 4.527 0.000 0.000 0.337 78 F C 0.650 176.255 175.800 -0.325 0.000 1.105 78 F CA -0.216 57.693 58.000 -0.151 0.000 1.049 78 F CB 1.742 40.654 39.000 -0.146 0.000 1.139 78 F HN 0.446 nan 8.300 nan 0.000 0.479 79 K N 2.104 122.384 120.400 -0.200 0.000 2.425 79 K HA 0.653 4.973 4.320 0.000 0.000 0.259 79 K C -0.161 176.517 176.600 0.130 0.000 0.978 79 K CA -0.302 55.886 56.287 -0.166 0.000 0.883 79 K CB 1.506 33.874 32.500 -0.220 0.000 1.110 79 K HN 0.788 nan 8.250 nan 0.000 0.436 80 A N 3.085 125.988 122.820 0.139 0.000 2.169 80 A HA 0.464 4.784 4.320 0.000 0.000 0.210 80 A C 0.322 177.873 177.584 -0.054 0.000 1.168 80 A CA 0.828 52.936 52.037 0.119 0.000 0.813 80 A CB 0.193 19.198 19.000 0.007 0.000 0.861 80 A HN 0.752 nan 8.150 nan 0.000 0.481 81 A N -1.279 121.441 122.820 -0.166 0.000 2.483 81 A HA 0.589 4.909 4.320 0.000 0.000 0.294 81 A C -1.534 175.909 177.584 -0.235 0.000 1.077 81 A CA -0.567 51.175 52.037 -0.492 0.000 0.633 81 A CB 0.017 18.806 19.000 -0.350 0.000 1.318 81 A HN 0.217 nan 8.150 nan 0.000 0.455 82 I N 0.972 121.359 120.570 -0.305 0.000 2.377 82 I HA 0.393 4.564 4.170 0.000 0.000 0.293 82 I C 0.111 176.064 176.117 -0.272 0.000 0.987 82 I CA -0.478 60.681 61.300 -0.235 0.000 1.185 82 I CB 1.783 39.570 38.000 -0.356 0.000 1.341 82 I HN 0.655 nan 8.210 nan 0.000 0.455 83 K N 6.685 126.886 120.400 -0.332 0.000 2.263 83 K HA 0.437 4.757 4.320 0.000 0.000 0.272 83 K C -1.367 174.872 176.600 -0.601 0.000 1.033 83 K CA -0.409 55.528 56.287 -0.583 0.000 0.884 83 K CB 0.725 32.747 32.500 -0.797 0.000 1.107 83 K HN 0.312 nan 8.250 nan 0.000 0.460 84 F N 3.811 123.303 119.950 -0.765 0.000 2.411 84 F HA 0.273 4.800 4.527 0.000 0.000 0.355 84 F C -0.090 175.485 175.800 -0.376 0.000 1.117 84 F CA -0.615 56.914 58.000 -0.786 0.000 1.139 84 F CB 1.478 39.436 39.000 -1.737 0.000 1.120 84 F HN 0.082 nan 8.300 nan 0.000 0.493 85 V N 3.981 124.000 119.914 0.174 0.000 2.495 85 V HA 0.268 4.388 4.120 0.000 0.000 0.298 85 V C -0.217 176.038 176.094 0.269 0.000 1.031 85 V CA -1.248 61.161 62.300 0.181 0.000 0.871 85 V CB 1.575 33.460 31.823 0.104 0.000 0.988 85 V HN 0.831 nan 8.190 nan 0.000 0.432 86 N N 2.790 121.592 118.700 0.169 0.000 2.696 86 N HA -0.236 4.504 4.740 0.000 0.000 0.249 86 N C 0.142 175.668 175.510 0.027 0.000 1.090 86 N CA 1.183 54.276 53.050 0.072 0.000 0.716 86 N CB -0.946 37.525 38.487 -0.026 0.000 1.020 86 N HN 0.869 nan 8.380 nan 0.000 0.548 87 W N -0.022 121.263 121.300 -0.025 0.000 3.077 87 W HA 0.256 4.916 4.660 0.000 0.000 0.266 87 W C 2.248 178.655 176.519 -0.187 0.000 1.300 87 W CA 0.085 57.354 57.345 -0.127 0.000 1.586 87 W CB 0.027 29.499 29.460 0.019 0.000 1.103 87 W HN 0.182 nan 8.180 nan 0.000 0.652 88 R N 0.656 121.231 120.500 0.124 0.000 2.048 88 R HA 0.033 4.373 4.340 0.000 0.000 0.224 88 R C 0.575 176.830 176.300 -0.075 0.000 1.163 88 R CA 1.070 57.178 56.100 0.014 0.000 0.956 88 R CB -0.086 30.229 30.300 0.024 0.000 0.849 88 R HN -0.047 nan 8.270 nan 0.000 0.435 89 K N 0.019 120.375 120.400 -0.074 0.000 2.258 89 K HA 0.211 4.531 4.320 0.000 0.000 0.236 89 K C -0.541 175.982 176.600 -0.128 0.000 1.008 89 K CA -0.636 55.599 56.287 -0.085 0.000 0.869 89 K CB 1.815 34.284 32.500 -0.052 0.000 1.171 89 K HN -0.048 nan 8.250 nan 0.000 0.447 90 S N 3.121 118.755 115.700 -0.110 0.000 2.885 90 S HA -0.009 4.461 4.470 0.000 0.000 0.334 90 S C -2.113 172.442 174.600 -0.075 0.000 1.224 90 S CA -0.884 57.258 58.200 -0.095 0.000 1.080 90 S CB -0.364 62.807 63.200 -0.048 0.000 0.801 90 S HN 0.267 nan 8.310 nan 0.000 0.510 91 P HA 0.009 nan 4.420 nan 0.000 0.271 91 P C -0.514 176.763 177.300 -0.039 0.000 1.197 91 P CA 0.321 63.384 63.100 -0.061 0.000 0.777 91 P CB 0.357 32.017 31.700 -0.066 0.000 0.827 92 D N 0.691 121.073 120.400 -0.030 0.000 2.726 92 D HA 0.163 4.803 4.640 0.000 0.000 0.203 92 D C -2.261 174.027 176.300 -0.019 0.000 1.297 92 D CA -1.411 52.576 54.000 -0.022 0.000 0.863 92 D CB 1.196 41.986 40.800 -0.018 0.000 1.669 92 D HN -0.048 nan 8.370 nan 0.000 0.561 93 P HA -0.046 nan 4.420 nan 0.000 0.222 93 P C 1.004 178.298 177.300 -0.011 0.000 1.147 93 P CA 0.815 63.904 63.100 -0.019 0.000 0.790 93 P CB 0.298 31.985 31.700 -0.022 0.000 0.780 94 S N -2.598 113.096 115.700 -0.010 0.000 2.575 94 S HA 0.182 4.652 4.470 0.000 0.000 0.215 94 S C 0.855 175.453 174.600 -0.003 0.000 0.966 94 S CA -0.232 57.964 58.200 -0.007 0.000 0.911 94 S CB -0.163 63.032 63.200 -0.008 0.000 0.780 94 S HN -0.124 nan 8.310 nan 0.000 0.514 95 R N 1.717 122.216 120.500 -0.002 0.000 2.637 95 R HA 0.499 4.839 4.340 0.000 0.000 0.291 95 R C -1.533 174.779 176.300 0.020 0.000 0.963 95 R CA -0.876 55.226 56.100 0.004 0.000 0.901 95 R CB 0.796 31.094 30.300 -0.003 0.000 1.160 95 R HN 0.128 nan 8.270 nan 0.000 0.457 96 D N 1.165 121.585 120.400 0.033 0.000 2.467 96 D HA 0.071 4.711 4.640 0.000 0.000 0.220 96 D C -0.917 175.428 176.300 0.076 0.000 1.103 96 D CA -0.277 53.771 54.000 0.081 0.000 0.886 96 D CB 0.439 41.300 40.800 0.102 0.000 1.025 96 D HN 0.245 nan 8.370 nan 0.000 0.514 97 D N 3.468 123.921 120.400 0.089 0.000 2.493 97 D HA 0.104 4.744 4.640 0.000 0.000 0.235 97 D C -0.962 175.432 176.300 0.156 0.000 1.117 97 D CA -0.441 53.610 54.000 0.086 0.000 0.930 97 D CB -0.193 40.647 40.800 0.066 0.000 1.010 97 D HN 0.515 nan 8.370 nan 0.000 0.514 98 H N 1.600 120.715 119.070 0.074 0.000 2.954 98 H HA 0.504 5.060 4.556 0.000 0.000 0.361 98 H C -1.605 173.774 175.328 0.084 0.000 1.122 98 H CA -0.996 55.045 56.048 -0.011 0.000 1.217 98 H CB 0.632 30.317 29.762 -0.128 0.000 1.776 98 H HN 0.159 nan 8.280 nan 0.000 0.533 99 F N 1.081 120.947 119.950 -0.139 0.000 2.599 99 F HA 0.631 5.158 4.527 0.000 0.000 0.311 99 F C -1.910 173.773 175.800 -0.194 0.000 1.076 99 F CA -1.332 56.569 58.000 -0.165 0.000 0.937 99 F CB 1.220 40.134 39.000 -0.144 0.000 1.282 99 F HN 0.330 nan 8.300 nan 0.000 0.460 100 Y N 0.645 120.974 120.300 0.048 0.000 2.376 100 Y HA 0.346 4.896 4.550 0.000 0.000 0.325 100 Y C -0.054 175.851 175.900 0.008 0.000 1.199 100 Y CA -0.582 57.445 58.100 -0.121 0.000 1.206 100 Y CB 0.966 39.256 38.460 -0.283 0.000 1.229 100 Y HN 0.765 nan 8.280 nan 0.000 0.480 101 H N 3.723 122.805 119.070 0.019 0.000 2.595 101 H HA 0.514 5.070 4.556 0.000 0.000 0.313 101 H C -1.540 173.608 175.328 -0.300 0.000 1.023 101 H CA -0.671 55.328 56.048 -0.082 0.000 1.218 101 H CB 0.462 30.251 29.762 0.044 0.000 1.403 101 H HN 0.622 nan 8.280 nan 0.000 0.477 102 L N 4.276 125.242 121.223 -0.429 0.000 2.352 102 L HA 0.329 4.669 4.340 0.000 0.000 0.269 102 L C -0.425 176.123 176.870 -0.538 0.000 1.034 102 L CA -0.874 53.585 54.840 -0.634 0.000 0.806 102 L CB 0.893 42.458 42.059 -0.823 0.000 1.244 102 L HN 0.464 nan 8.230 nan 0.000 0.447 103 F N 0.205 120.004 119.950 -0.252 0.000 2.380 103 F HA 0.728 5.255 4.527 0.000 0.000 0.319 103 F C 0.912 176.682 175.800 -0.049 0.000 1.113 103 F CA -0.375 57.528 58.000 -0.161 0.000 1.056 103 F CB 1.127 40.019 39.000 -0.180 0.000 1.289 103 F HN 0.585 nan 8.300 nan 0.000 0.515 104 G N 1.542 110.465 108.800 0.206 0.000 2.690 104 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 104 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 104 G C -1.246 173.767 174.900 0.189 0.000 1.277 104 G CA -0.998 44.191 45.100 0.148 0.000 0.799 104 G HN 0.810 nan 8.290 nan 0.000 0.613 105 N N -1.657 117.108 118.700 0.108 0.000 2.458 105 N HA 0.691 5.431 4.740 0.000 0.000 0.271 105 N C -0.013 175.492 175.510 -0.007 0.000 1.210 105 N CA -0.291 52.802 53.050 0.072 0.000 0.978 105 N CB 1.706 40.211 38.487 0.031 0.000 1.206 105 N HN 0.700 nan 8.380 nan 0.000 0.536 106 V N 2.564 122.426 119.914 -0.085 0.000 2.483 106 V HA 0.475 4.595 4.120 0.000 0.000 0.295 106 V C -1.917 174.092 176.094 -0.143 0.000 1.035 106 V CA -1.489 60.664 62.300 -0.245 0.000 0.896 106 V CB 1.502 33.156 31.823 -0.281 0.000 0.986 106 V HN 0.759 nan 8.190 nan 0.000 0.447 107 P HA 0.245 nan 4.420 nan 0.000 0.274 107 P C -0.981 176.261 177.300 -0.097 0.000 1.256 107 P CA -0.500 62.530 63.100 -0.117 0.000 0.795 107 P CB 0.515 32.130 31.700 -0.141 0.000 1.038 108 N N -0.367 118.292 118.700 -0.068 0.000 2.405 108 N HA 0.305 5.045 4.740 0.000 0.000 0.299 108 N C -1.090 174.383 175.510 -0.061 0.000 1.075 108 N CA -0.250 52.782 53.050 -0.031 0.000 0.884 108 N CB 1.618 40.099 38.487 -0.010 0.000 1.194 108 N HN 0.359 nan 8.380 nan 0.000 0.491 109 C N 1.869 121.152 119.300 -0.028 0.000 2.319 109 C HA 0.227 4.687 4.460 0.000 0.000 0.323 109 C C -0.158 174.859 174.990 0.046 0.000 1.277 109 C CA -0.372 58.578 59.018 -0.113 0.000 1.517 109 C CB -1.243 26.222 27.740 -0.458 0.000 2.206 109 C HN 0.796 nan 8.230 nan 0.000 0.486 110 D N 4.175 124.580 120.400 0.009 0.000 2.686 110 D HA -0.160 4.480 4.640 0.000 0.000 0.235 110 D C 1.179 177.518 176.300 0.065 0.000 1.160 110 D CA 2.205 56.230 54.000 0.042 0.000 0.645 110 D CB -1.115 39.723 40.800 0.064 0.000 1.039 110 D HN 1.671 nan 8.370 nan 0.000 0.423 111 G N -2.059 106.764 108.800 0.040 0.000 2.148 111 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 111 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 111 G C 0.248 175.154 174.900 0.010 0.000 0.981 111 G CA 0.301 45.413 45.100 0.021 0.000 0.670 111 G HN 0.673 nan 8.290 nan 0.000 0.528 112 V N 1.909 121.855 119.914 0.054 0.000 2.577 112 V HA 0.558 4.678 4.120 0.000 0.000 0.303 112 V C -2.040 174.099 176.094 0.075 0.000 1.042 112 V CA -1.663 60.628 62.300 -0.015 0.000 0.872 112 V CB 2.643 34.397 31.823 -0.115 0.000 0.998 112 V HN 0.123 nan 8.190 nan 0.000 0.423 113 P HA 0.137 nan 4.420 nan 0.000 0.271 113 P C 0.833 178.248 177.300 0.191 0.000 1.216 113 P CA -0.246 62.888 63.100 0.057 0.000 0.776 113 P CB 1.148 32.876 31.700 0.045 0.000 0.881 114 L N 3.296 124.588 121.223 0.115 0.000 2.103 114 L HA -0.257 4.083 4.340 0.000 0.000 0.215 114 L C 2.520 179.524 176.870 0.224 0.000 1.080 114 L CA 2.872 57.779 54.840 0.111 0.000 0.764 114 L CB -1.871 40.109 42.059 -0.131 0.000 0.890 114 L HN 0.528 nan 8.230 nan 0.000 0.435 115 T N -4.579 110.003 114.554 0.046 0.000 2.721 115 T HA -0.303 4.047 4.350 0.000 0.000 0.268 115 T C 1.793 176.487 174.700 -0.009 0.000 1.038 115 T CA 1.941 63.917 62.100 -0.207 0.000 1.145 115 T CB -0.750 67.615 68.868 -0.839 0.000 0.858 115 T HN 0.536 nan 8.240 nan 0.000 0.459 116 H N -0.674 118.411 119.070 0.025 0.000 2.465 116 H HA 0.108 4.664 4.556 0.000 0.000 0.289 116 H C 1.996 177.319 175.328 -0.009 0.000 1.022 116 H CA 1.073 57.127 56.048 0.010 0.000 1.340 116 H CB -0.027 29.675 29.762 -0.099 0.000 1.437 116 H HN 0.464 nan 8.280 nan 0.000 0.539 117 Y N -0.383 120.062 120.300 0.241 0.000 2.200 117 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 117 Y C 2.570 178.617 175.900 0.245 0.000 1.137 117 Y CA 0.981 59.211 58.100 0.216 0.000 1.163 117 Y CB -0.527 38.054 38.460 0.201 0.000 0.988 117 Y HN 0.249 nan 8.280 nan 0.000 0.518 118 W N 0.694 122.187 121.300 0.321 0.000 2.333 118 W HA -0.271 4.389 4.660 0.000 0.000 0.316 118 W C 2.152 178.671 176.519 -0.000 0.000 1.215 118 W CA 1.686 59.066 57.345 0.059 0.000 1.278 118 W CB -0.647 28.852 29.460 0.065 0.000 1.154 118 W HN 0.101 nan 8.180 nan 0.000 0.486 119 L N 1.788 123.035 121.223 0.039 0.000 2.079 119 L HA -0.137 4.203 4.340 0.000 0.000 0.210 119 L C 2.671 179.344 176.870 -0.328 0.000 1.081 119 L CA 2.212 56.858 54.840 -0.324 0.000 0.752 119 L CB -1.079 40.995 42.059 0.024 0.000 0.896 119 L HN 0.113 nan 8.230 nan 0.000 0.433 120 R N -0.311 120.087 120.500 -0.170 0.000 2.096 120 R HA -0.180 4.160 4.340 0.000 0.000 0.235 120 R C 2.230 178.408 176.300 -0.203 0.000 1.127 120 R CA 1.643 57.656 56.100 -0.145 0.000 0.968 120 R CB -0.071 30.187 30.300 -0.069 0.000 0.861 120 R HN 0.432 nan 8.270 nan 0.000 0.440 121 K N -0.107 120.120 120.400 -0.288 0.000 2.026 121 K HA -0.157 4.163 4.320 0.000 0.000 0.208 121 K C 2.237 178.640 176.600 -0.328 0.000 1.048 121 K CA 1.328 57.405 56.287 -0.350 0.000 0.929 121 K CB -0.256 31.881 32.500 -0.605 0.000 0.713 121 K HN 0.104 nan 8.250 nan 0.000 0.439 122 R N 1.666 121.817 120.500 -0.581 0.000 2.139 122 R HA -0.197 4.143 4.340 0.000 0.000 0.243 122 R C 1.726 177.872 176.300 -0.257 0.000 1.145 122 R CA 1.617 57.439 56.100 -0.464 0.000 0.976 122 R CB -0.020 29.804 30.300 -0.793 0.000 0.866 122 R HN 0.261 nan 8.270 nan 0.000 0.449 123 E N -0.324 119.730 120.200 -0.244 0.000 2.265 123 E HA -0.174 4.176 4.350 0.000 0.000 0.196 123 E C 1.328 177.865 176.600 -0.106 0.000 0.996 123 E CA 0.890 57.199 56.400 -0.152 0.000 0.832 123 E CB 0.209 29.826 29.700 -0.137 0.000 0.756 123 E HN 0.431 nan 8.360 nan 0.000 0.491 124 Q N -1.033 118.708 119.800 -0.099 0.000 2.280 124 Q HA 0.117 4.458 4.340 0.000 0.000 0.201 124 Q C 0.869 176.849 176.000 -0.033 0.000 0.890 124 Q CA 0.627 56.395 55.803 -0.058 0.000 0.947 124 Q CB 1.552 30.260 28.738 -0.051 0.000 1.081 124 Q HN 0.351 nan 8.270 nan 0.000 0.502 125 G N 1.529 110.304 108.800 -0.042 0.000 2.131 125 G HA2 -0.276 3.685 3.960 0.000 0.000 0.223 125 G HA3 -0.276 3.685 3.960 0.000 0.000 0.223 125 G C -0.171 174.733 174.900 0.008 0.000 0.990 125 G CA -0.347 44.736 45.100 -0.027 0.000 0.671 125 G HN 0.347 nan 8.290 nan 0.000 0.521 126 F N 0.912 120.768 119.950 -0.155 0.000 2.628 126 F HA 0.365 4.892 4.527 0.000 0.000 0.362 126 F C 1.484 177.224 175.800 -0.100 0.000 1.148 126 F CA 0.866 58.779 58.000 -0.145 0.000 1.352 126 F CB 0.880 39.738 39.000 -0.236 0.000 1.081 126 F HN 0.117 nan 8.300 nan 0.000 0.605 127 Q N 1.885 121.369 119.800 -0.526 0.000 2.369 127 Q HA 0.019 4.359 4.340 0.000 0.000 0.254 127 Q C 0.164 176.040 176.000 -0.208 0.000 0.858 127 Q CA 0.120 55.762 55.803 -0.269 0.000 0.961 127 Q CB -0.112 28.479 28.738 -0.245 0.000 1.119 127 Q HN 0.699 nan 8.270 nan 0.000 0.538 128 Q N 3.009 122.514 119.800 -0.493 0.000 2.263 128 Q HA 0.035 4.375 4.340 0.000 0.000 0.289 128 Q C -2.180 174.002 176.000 0.303 0.000 1.061 128 Q CA -1.236 54.486 55.803 -0.135 0.000 0.927 128 Q CB 0.595 29.215 28.738 -0.197 0.000 1.154 128 Q HN -0.052 nan 8.270 nan 0.000 0.378 129 P HA -0.121 nan 4.420 nan 0.000 0.271 129 P C 0.639 177.959 177.300 0.034 0.000 1.233 129 P CA -0.188 63.055 63.100 0.238 0.000 0.789 129 P CB 0.484 32.274 31.700 0.151 0.000 0.951 130 M N 2.127 121.430 119.600 -0.495 0.000 2.073 130 M HA -0.194 4.286 4.480 0.000 0.000 0.258 130 M C 1.669 177.718 176.300 -0.417 0.000 1.070 130 M CA 2.172 56.738 55.300 -1.224 0.000 1.103 130 M CB -1.098 30.737 32.600 -1.276 0.000 1.321 130 M HN 0.485 nan 8.290 nan 0.000 0.405 131 E N -0.958 119.178 120.200 -0.108 0.000 2.204 131 E HA -0.230 4.120 4.350 0.000 0.000 0.194 131 E C 1.742 178.363 176.600 0.035 0.000 0.989 131 E CA 1.366 57.800 56.400 0.057 0.000 0.824 131 E CB -1.171 28.500 29.700 -0.049 0.000 0.756 131 E HN 0.632 nan 8.360 nan 0.000 0.477 132 Y N 1.036 121.380 120.300 0.073 0.000 2.439 132 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 132 Y C 2.628 178.606 175.900 0.131 0.000 1.130 132 Y CA 1.118 59.281 58.100 0.104 0.000 1.254 132 Y CB -0.057 38.458 38.460 0.091 0.000 1.000 132 Y HN 0.235 nan 8.280 nan 0.000 0.554 133 A N -2.097 120.864 122.820 0.236 0.000 1.984 133 A HA -0.033 4.287 4.320 0.000 0.000 0.214 133 A C 1.846 179.598 177.584 0.280 0.000 1.173 133 A CA 1.114 53.298 52.037 0.245 0.000 0.673 133 A CB -0.834 18.315 19.000 0.248 0.000 0.830 133 A HN 0.483 nan 8.150 nan 0.000 0.453 134 C N -2.063 117.330 119.300 0.156 0.000 2.912 134 C HA 0.404 4.864 4.460 0.000 0.000 0.274 134 C C -0.083 174.791 174.990 -0.194 0.000 1.248 134 C CA -0.335 58.687 59.018 0.007 0.000 1.694 134 C CB -1.291 26.340 27.740 -0.183 0.000 2.024 134 C HN 0.508 nan 8.230 nan 0.000 0.605 135 Y N 0.579 120.874 120.300 -0.009 0.000 2.442 135 Y HA 0.353 4.903 4.550 0.000 0.000 0.344 135 Y C -1.759 174.111 175.900 -0.049 0.000 0.976 135 Y CA -1.895 56.175 58.100 -0.049 0.000 1.040 135 Y CB 1.259 39.656 38.460 -0.105 0.000 1.228 135 Y HN -0.140 nan 8.280 nan 0.000 0.451 136 P HA -0.166 nan 4.420 nan 0.000 0.223 136 P C 0.592 177.894 177.300 0.003 0.000 1.151 136 P CA 1.400 64.532 63.100 0.053 0.000 0.787 136 P CB 0.502 32.221 31.700 0.031 0.000 0.788 137 Q N -0.746 119.027 119.800 -0.044 0.000 2.319 137 Q HA 0.125 4.465 4.340 0.000 0.000 0.209 137 Q C -1.189 174.647 176.000 -0.272 0.000 0.884 137 Q CA 0.038 55.761 55.803 -0.133 0.000 0.938 137 Q CB -0.979 27.675 28.738 -0.138 0.000 1.098 137 Q HN 0.243 nan 8.270 nan 0.000 0.517 138 P HA -0.099 nan 4.420 nan 0.000 0.216 138 P C 1.613 178.724 177.300 -0.314 0.000 1.150 138 P CA 2.124 64.804 63.100 -0.699 0.000 0.837 138 P CB -0.453 30.567 31.700 -1.133 0.000 0.786 139 G N 0.649 109.449 108.800 0.001 0.000 2.418 139 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 139 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 139 G C 1.843 176.786 174.900 0.071 0.000 1.158 139 G CA 1.244 46.460 45.100 0.193 0.000 0.771 139 G HN 0.356 nan 8.290 nan 0.000 0.545 140 A N 0.863 123.679 122.820 -0.006 0.000 1.903 140 A HA -0.078 4.242 4.320 0.000 0.000 0.219 140 A C 2.453 180.031 177.584 -0.009 0.000 1.191 140 A CA 1.674 53.699 52.037 -0.020 0.000 0.638 140 A CB -0.525 18.441 19.000 -0.058 0.000 0.823 140 A HN 0.379 nan 8.150 nan 0.000 0.451 141 L N -0.883 120.290 121.223 -0.083 0.000 2.083 141 L HA -0.181 4.159 4.340 0.000 0.000 0.209 141 L C 2.141 179.111 176.870 0.166 0.000 1.083 141 L CA 1.407 56.240 54.840 -0.013 0.000 0.752 141 L CB -0.861 40.979 42.059 -0.365 0.000 0.899 141 L HN 0.300 nan 8.230 nan 0.000 0.433 142 D N 0.624 121.103 120.400 0.131 0.000 2.123 142 D HA -0.138 4.502 4.640 0.000 0.000 0.196 142 D C 1.953 178.348 176.300 0.158 0.000 0.992 142 D CA 1.608 55.729 54.000 0.202 0.000 0.833 142 D CB -0.167 40.767 40.800 0.224 0.000 0.954 142 D HN 0.343 nan 8.370 nan 0.000 0.455 143 G N -0.371 108.499 108.800 0.117 0.000 3.262 143 G HA2 -0.025 3.935 3.960 0.000 0.000 0.228 143 G HA3 -0.025 3.935 3.960 0.000 0.000 0.228 143 G C 0.362 175.315 174.900 0.088 0.000 1.197 143 G CA -0.179 44.974 45.100 0.089 0.000 0.819 143 G HN 0.204 nan 8.290 nan 0.000 0.531 144 K N -1.054 119.420 120.400 0.124 0.000 3.160 144 K HA -0.154 4.166 4.320 0.000 0.000 0.280 144 K C 0.258 176.906 176.600 0.081 0.000 1.154 144 K CA 0.137 56.491 56.287 0.113 0.000 0.822 144 K CB -1.681 30.869 32.500 0.083 0.000 1.239 144 K HN 0.341 nan 8.250 nan 0.000 0.489 145 L N 0.614 121.869 121.223 0.053 0.000 2.436 145 L HA 0.359 4.699 4.340 0.000 0.000 0.265 145 L C 1.245 178.100 176.870 -0.024 0.000 1.168 145 L CA -0.205 54.642 54.840 0.011 0.000 0.815 145 L CB 0.549 42.598 42.059 -0.016 0.000 1.109 145 L HN 0.224 nan 8.230 nan 0.000 0.462 146 A N 3.526 126.300 122.820 -0.076 0.000 2.327 146 A HA 0.368 4.688 4.320 0.000 0.000 0.255 146 A C -1.789 175.609 177.584 -0.310 0.000 1.099 146 A CA -0.928 50.999 52.037 -0.183 0.000 0.801 146 A CB -0.235 18.586 19.000 -0.298 0.000 1.062 146 A HN 0.642 nan 8.150 nan 0.000 0.496 147 P HA 0.240 nan 4.420 nan 0.000 0.258 147 P C -0.741 176.219 177.300 -0.567 0.000 1.416 147 P CA 0.137 62.944 63.100 -0.488 0.000 0.927 147 P CB -0.331 31.010 31.700 -0.599 0.000 1.444 148 C N -0.855 118.030 119.300 -0.692 0.000 3.090 148 C HA 0.486 4.946 4.460 0.000 0.000 0.305 148 C C 0.294 174.950 174.990 -0.557 0.000 1.292 148 C CA -0.812 57.824 59.018 -0.637 0.000 1.482 148 C CB 1.090 28.308 27.740 -0.870 0.000 1.897 148 C HN 0.057 nan 8.230 nan 0.000 0.469 149 L N 1.178 122.200 121.223 -0.334 0.000 2.475 149 L HA 0.259 4.599 4.340 0.000 0.000 0.253 149 L C 1.598 178.363 176.870 -0.175 0.000 1.198 149 L CA 0.191 54.904 54.840 -0.211 0.000 0.814 149 L CB 0.427 42.419 42.059 -0.111 0.000 1.134 149 L HN 0.841 nan 8.230 nan 0.000 0.478 150 S N 0.244 115.924 115.700 -0.034 0.000 2.370 150 S HA -0.192 4.278 4.470 0.000 0.000 0.226 150 S C 1.287 175.993 174.600 0.176 0.000 1.033 150 S CA 1.549 59.827 58.200 0.130 0.000 1.011 150 S CB -0.464 62.788 63.200 0.086 0.000 0.852 150 S HN 0.935 nan 8.310 nan 0.000 0.457 151 D N 0.635 121.077 120.400 0.070 0.000 2.392 151 D HA 0.121 4.761 4.640 0.000 0.000 0.228 151 D C 1.194 177.537 176.300 0.072 0.000 1.003 151 D CA 0.887 54.921 54.000 0.057 0.000 0.917 151 D CB -0.785 40.028 40.800 0.022 0.000 0.890 151 D HN 0.464 nan 8.370 nan 0.000 0.532 152 G N -0.821 108.037 108.800 0.096 0.000 2.159 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 152 G C 0.300 175.199 174.900 -0.003 0.000 0.986 152 G CA 0.165 45.327 45.100 0.104 0.000 0.651 152 G HN 0.554 nan 8.290 nan 0.000 0.523 153 T N 0.287 114.813 114.554 -0.047 0.000 2.907 153 T HA 0.493 4.844 4.350 0.000 0.000 0.298 153 T C 0.576 175.214 174.700 -0.103 0.000 1.017 153 T CA -0.081 61.988 62.100 -0.051 0.000 1.118 153 T CB 1.986 70.831 68.868 -0.039 0.000 0.948 153 T HN 0.613 nan 8.240 nan 0.000 0.531 154 R N 1.922 122.385 120.500 -0.062 0.000 2.389 154 R HA 0.112 4.452 4.340 0.000 0.000 0.295 154 R C 0.279 176.531 176.300 -0.079 0.000 1.075 154 R CA -0.309 55.748 56.100 -0.072 0.000 1.005 154 R CB 0.387 30.708 30.300 0.035 0.000 0.987 154 R HN 0.626 nan 8.270 nan 0.000 0.452 155 Q N 4.235 123.960 119.800 -0.125 0.000 2.185 155 Q HA 0.183 4.523 4.340 0.000 0.000 0.234 155 Q C 0.084 176.043 176.000 -0.068 0.000 0.819 155 Q CA 0.388 56.131 55.803 -0.100 0.000 0.961 155 Q CB 0.895 29.551 28.738 -0.136 0.000 1.140 155 Q HN 0.735 nan 8.270 nan 0.000 0.492 156 M N -2.541 117.033 119.600 -0.044 0.000 2.880 156 M HA 0.516 4.997 4.480 0.000 0.000 0.269 156 M C -0.915 175.426 176.300 0.069 0.000 1.248 156 M CA -0.871 54.429 55.300 -0.001 0.000 0.821 156 M CB 1.479 34.058 32.600 -0.035 0.000 1.650 156 M HN -0.355 nan 8.290 nan 0.000 0.479 157 S N 0.519 116.250 115.700 0.051 0.000 2.565 157 S HA 0.573 5.043 4.470 0.000 0.000 0.274 157 S C -0.899 173.730 174.600 0.049 0.000 1.309 157 S CA -0.424 57.776 58.200 -0.001 0.000 1.043 157 S CB -0.016 63.179 63.200 -0.009 0.000 0.939 157 S HN 0.837 nan 8.310 nan 0.000 0.504 158 H N -1.215 117.720 119.070 -0.226 0.000 3.016 158 H HA 0.848 5.405 4.556 0.000 0.000 0.362 158 H C -0.425 174.417 175.328 -0.809 0.000 1.233 158 H CA -1.126 54.733 56.048 -0.315 0.000 1.124 158 H CB 0.926 30.523 29.762 -0.276 0.000 1.850 158 H HN 0.643 nan 8.280 nan 0.000 0.549 159 A N 1.035 123.406 122.820 -0.748 0.000 3.120 159 A HA 0.723 5.043 4.320 0.000 0.000 0.213 159 A C -1.386 175.616 177.584 -0.969 0.000 1.202 159 A CA -0.836 50.499 52.037 -1.170 0.000 0.876 159 A CB 1.067 19.713 19.000 -0.590 0.000 1.456 159 A HN 0.636 nan 8.150 nan 0.000 0.530 160 W N -1.175 120.173 121.300 0.081 0.000 3.107 160 W HA 0.482 5.142 4.660 0.000 0.000 0.331 160 W C -1.271 175.172 176.519 -0.125 0.000 1.204 160 W CA -0.304 57.047 57.345 0.009 0.000 1.184 160 W CB 0.843 30.464 29.460 0.269 0.000 1.421 160 W HN 0.764 nan 8.180 nan 0.000 0.544 161 H N 1.284 120.458 119.070 0.173 0.000 2.466 161 H HA 0.485 5.041 4.556 0.000 0.000 0.338 161 H C -0.609 174.792 175.328 0.123 0.000 1.091 161 H CA -0.584 55.474 56.048 0.017 0.000 1.207 161 H CB 1.640 31.449 29.762 0.078 0.000 1.466 161 H HN 0.177 nan 8.280 nan 0.000 0.493 162 F N -0.883 119.281 119.950 0.357 0.000 2.643 162 F HA 0.283 4.810 4.527 0.000 0.000 0.314 162 F C -0.667 175.257 175.800 0.206 0.000 1.096 162 F CA -1.887 56.274 58.000 0.269 0.000 0.953 162 F CB 0.707 39.895 39.000 0.313 0.000 1.345 162 F HN 0.322 nan 8.300 nan 0.000 0.468 163 D N 1.473 122.157 120.400 0.474 0.000 2.358 163 D HA 0.317 4.958 4.640 0.000 0.000 0.258 163 D C 1.176 177.667 176.300 0.319 0.000 1.223 163 D CA 0.547 54.750 54.000 0.339 0.000 0.886 163 D CB 1.785 42.721 40.800 0.226 0.000 1.120 163 D HN 0.823 nan 8.370 nan 0.000 0.482 164 A N 4.551 127.579 122.820 0.347 0.000 1.892 164 A HA -0.290 4.030 4.320 0.000 0.000 0.218 164 A C 1.966 179.650 177.584 0.166 0.000 1.188 164 A CA 2.125 54.316 52.037 0.257 0.000 0.631 164 A CB -0.857 18.295 19.000 0.254 0.000 0.822 164 A HN 0.862 nan 8.150 nan 0.000 0.447 165 H N 0.027 119.155 119.070 0.097 0.000 2.290 165 H HA -0.074 4.482 4.556 0.000 0.000 0.298 165 H C 1.803 177.160 175.328 0.048 0.000 1.087 165 H CA 2.183 58.274 56.048 0.071 0.000 1.291 165 H CB -0.330 29.475 29.762 0.072 0.000 1.369 165 H HN 0.367 nan 8.280 nan 0.000 0.492 166 L N -0.637 120.621 121.223 0.059 0.000 2.046 166 L HA -0.173 4.167 4.340 0.000 0.000 0.208 166 L C 2.612 179.472 176.870 -0.017 0.000 1.077 166 L CA 1.135 55.977 54.840 0.004 0.000 0.747 166 L CB -0.633 41.473 42.059 0.078 0.000 0.896 166 L HN 0.206 nan 8.230 nan 0.000 0.432 167 V N 0.472 120.344 119.914 -0.072 0.000 2.282 167 V HA -0.350 3.770 4.120 0.000 0.000 0.249 167 V C 2.835 178.902 176.094 -0.044 0.000 1.057 167 V CA 2.017 64.221 62.300 -0.159 0.000 1.032 167 V CB -1.004 30.469 31.823 -0.583 0.000 0.645 167 V HN 0.511 nan 8.190 nan 0.000 0.447 168 A N -0.127 122.654 122.820 -0.065 0.000 1.877 168 A HA -0.254 4.066 4.320 0.000 0.000 0.216 168 A C 1.992 179.443 177.584 -0.222 0.000 1.186 168 A CA 2.062 54.070 52.037 -0.049 0.000 0.620 168 A CB -0.695 18.307 19.000 0.005 0.000 0.822 168 A HN 0.536 nan 8.150 nan 0.000 0.443 169 D N -1.193 119.057 120.400 -0.249 0.000 2.144 169 D HA -0.127 4.513 4.640 0.000 0.000 0.199 169 D C 1.556 177.770 176.300 -0.143 0.000 0.984 169 D CA 1.169 55.009 54.000 -0.267 0.000 0.834 169 D CB -0.403 40.255 40.800 -0.237 0.000 0.955 169 D HN 0.481 nan 8.370 nan 0.000 0.465 170 F N 1.093 120.960 119.950 -0.138 0.000 2.113 170 F HA -0.090 4.437 4.527 0.000 0.000 0.297 170 F C 2.005 177.813 175.800 0.013 0.000 1.103 170 F CA 1.167 59.141 58.000 -0.044 0.000 1.248 170 F CB -0.282 38.713 39.000 -0.008 0.000 0.999 170 F HN -0.117 nan 8.300 nan 0.000 0.475 171 L N 0.224 121.427 121.223 -0.034 0.000 2.141 171 L HA -0.166 4.174 4.340 0.000 0.000 0.209 171 L C 2.518 179.344 176.870 -0.072 0.000 1.094 171 L CA 1.381 56.229 54.840 0.014 0.000 0.763 171 L CB -0.793 41.398 42.059 0.221 0.000 0.908 171 L HN 0.125 nan 8.230 nan 0.000 0.437 172 K N 0.536 120.638 120.400 -0.496 0.000 2.026 172 K HA -0.195 4.125 4.320 0.000 0.000 0.208 172 K C 2.359 178.642 176.600 -0.527 0.000 1.048 172 K CA 1.367 56.998 56.287 -1.093 0.000 0.929 172 K CB 0.019 31.591 32.500 -1.546 0.000 0.713 172 K HN 0.162 nan 8.250 nan 0.000 0.439 173 R N -0.708 119.583 120.500 -0.348 0.000 2.073 173 R HA -0.177 4.163 4.340 0.000 0.000 0.234 173 R C 2.107 178.312 176.300 -0.158 0.000 1.134 173 R CA 1.887 57.852 56.100 -0.225 0.000 0.952 173 R CB -0.449 29.741 30.300 -0.182 0.000 0.850 173 R HN 0.399 nan 8.270 nan 0.000 0.433 174 W N 0.796 121.873 121.300 -0.371 0.000 2.338 174 W HA -0.216 4.444 4.660 0.000 0.000 0.304 174 W C 2.150 178.582 176.519 -0.144 0.000 1.212 174 W CA 2.154 59.316 57.345 -0.305 0.000 1.264 174 W CB -0.184 29.037 29.460 -0.399 0.000 1.142 174 W HN 0.139 nan 8.180 nan 0.000 0.512 175 A N -0.944 121.981 122.820 0.175 0.000 1.855 175 A HA -0.098 4.222 4.320 0.000 0.000 0.213 175 A C 1.999 179.605 177.584 0.036 0.000 1.195 175 A CA 1.674 53.826 52.037 0.192 0.000 0.610 175 A CB -1.285 17.993 19.000 0.464 0.000 0.837 175 A HN 0.080 nan 8.150 nan 0.000 0.444 176 V N 0.487 120.430 119.914 0.049 0.000 2.278 176 V HA -0.323 3.797 4.120 0.000 0.000 0.251 176 V C 2.559 178.614 176.094 -0.065 0.000 1.062 176 V CA 2.492 64.806 62.300 0.022 0.000 1.038 176 V CB -0.671 31.143 31.823 -0.015 0.000 0.646 176 V HN 0.637 nan 8.190 nan 0.000 0.447 177 E N -0.388 119.729 120.200 -0.138 0.000 2.130 177 E HA -0.242 4.108 4.350 0.000 0.000 0.196 177 E C 2.078 178.541 176.600 -0.229 0.000 0.998 177 E CA 1.229 57.515 56.400 -0.190 0.000 0.806 177 E CB -0.074 29.468 29.700 -0.263 0.000 0.738 177 E HN 0.502 nan 8.360 nan 0.000 0.459 178 R N -1.211 119.110 120.500 -0.298 0.000 2.449 178 R HA 0.072 4.412 4.340 0.000 0.000 0.262 178 R C 0.770 176.971 176.300 -0.165 0.000 1.006 178 R CA 0.481 56.405 56.100 -0.292 0.000 1.104 178 R CB 0.546 30.571 30.300 -0.459 0.000 1.206 178 R HN 0.262 nan 8.270 nan 0.000 0.538 179 G N -0.153 108.583 108.800 -0.107 0.000 2.163 179 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 179 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 179 G C 0.113 175.003 174.900 -0.017 0.000 0.991 179 G CA -0.322 44.743 45.100 -0.059 0.000 0.653 179 G HN 0.131 nan 8.290 nan 0.000 0.518 180 V N 1.577 121.500 119.914 0.014 0.000 2.637 180 V HA 0.268 4.389 4.120 0.000 0.000 0.296 180 V C 0.510 176.657 176.094 0.087 0.000 1.046 180 V CA -0.307 62.036 62.300 0.073 0.000 1.066 180 V CB 1.384 33.307 31.823 0.166 0.000 0.968 180 V HN 0.363 nan 8.190 nan 0.000 0.483 181 N N 4.196 122.937 118.700 0.070 0.000 2.457 181 N HA 0.280 5.020 4.740 0.000 0.000 0.250 181 N C -0.276 175.289 175.510 0.092 0.000 0.982 181 N CA -0.421 52.669 53.050 0.066 0.000 0.941 181 N CB 1.410 39.915 38.487 0.031 0.000 1.120 181 N HN 0.607 nan 8.380 nan 0.000 0.505 182 R N 2.425 123.010 120.500 0.142 0.000 2.221 182 R HA 0.379 4.719 4.340 0.000 0.000 0.327 182 R C -1.138 175.233 176.300 0.119 0.000 1.033 182 R CA -0.349 55.871 56.100 0.199 0.000 0.887 182 R CB 0.577 31.044 30.300 0.279 0.000 1.057 182 R HN 0.127 nan 8.270 nan 0.000 0.455 183 V N 5.871 125.842 119.914 0.096 0.000 2.444 183 V HA 0.253 4.373 4.120 0.000 0.000 0.294 183 V C -0.491 175.649 176.094 0.076 0.000 1.022 183 V CA -0.835 61.506 62.300 0.069 0.000 0.850 183 V CB 1.963 33.813 31.823 0.044 0.000 0.992 183 V HN 0.566 nan 8.190 nan 0.000 0.426 184 V N 4.665 124.623 119.914 0.073 0.000 2.284 184 V HA 0.494 4.614 4.120 0.000 0.000 0.260 184 V C -0.237 175.887 176.094 0.051 0.000 1.084 184 V CA 0.174 62.517 62.300 0.071 0.000 0.894 184 V CB 0.561 32.427 31.823 0.072 0.000 1.119 184 V HN 0.956 nan 8.190 nan 0.000 0.484 185 D N 2.591 123.018 120.400 0.045 0.000 2.759 185 D HA 0.411 5.051 4.640 0.000 0.000 0.321 185 D C -1.222 175.095 176.300 0.029 0.000 1.267 185 D CA -0.553 53.467 54.000 0.034 0.000 0.933 185 D CB 2.316 43.135 40.800 0.031 0.000 1.431 185 D HN 0.447 nan 8.370 nan 0.000 0.504 186 E N 0.467 120.681 120.200 0.022 0.000 2.248 186 E HA 0.526 4.876 4.350 0.000 0.000 0.267 186 E C -1.118 175.489 176.600 0.011 0.000 0.877 186 E CA -0.846 55.564 56.400 0.016 0.000 0.759 186 E CB 1.939 31.648 29.700 0.014 0.000 1.182 186 E HN 0.167 nan 8.360 nan 0.000 0.418 187 V N 5.059 124.976 119.914 0.005 0.000 2.461 187 V HA 0.084 4.204 4.120 0.000 0.000 0.275 187 V C 1.091 177.179 176.094 -0.009 0.000 1.047 187 V CA -0.073 62.227 62.300 -0.002 0.000 0.955 187 V CB 0.876 32.695 31.823 -0.007 0.000 0.988 187 V HN 0.707 nan 8.190 nan 0.000 0.471 188 V N 0.046 119.954 119.914 -0.010 0.000 3.219 188 V HA 0.444 4.564 4.120 0.000 0.000 0.240 188 V C 0.251 176.332 176.094 -0.020 0.000 1.222 188 V CA 0.393 62.686 62.300 -0.013 0.000 1.181 188 V CB 0.481 32.300 31.823 -0.006 0.000 0.941 188 V HN 0.690 nan 8.190 nan 0.000 0.471 189 D N 0.350 120.737 120.400 -0.023 0.000 2.575 189 D HA 0.698 5.338 4.640 0.000 0.000 0.236 189 D C -1.212 175.059 176.300 -0.048 0.000 1.075 189 D CA -0.111 53.870 54.000 -0.032 0.000 0.860 189 D CB 3.052 43.839 40.800 -0.023 0.000 1.475 189 D HN 0.125 nan 8.370 nan 0.000 0.474 190 V N 1.834 121.709 119.914 -0.066 0.000 2.531 190 V HA 0.472 4.592 4.120 0.000 0.000 0.301 190 V C -0.250 175.789 176.094 -0.092 0.000 1.034 190 V CA -0.833 61.404 62.300 -0.105 0.000 0.865 190 V CB 1.822 33.559 31.823 -0.143 0.000 0.995 190 V HN 0.314 nan 8.190 nan 0.000 0.424 191 R N 3.858 124.304 120.500 -0.090 0.000 2.294 191 R HA 0.732 5.072 4.340 0.000 0.000 0.319 191 R C -0.706 175.556 176.300 -0.064 0.000 0.984 191 R CA -0.284 55.781 56.100 -0.059 0.000 0.861 191 R CB 1.127 31.410 30.300 -0.029 0.000 1.104 191 R HN 0.663 nan 8.270 nan 0.000 0.451 192 L N 2.426 123.622 121.223 -0.046 0.000 2.358 192 L HA 0.519 4.859 4.340 0.000 0.000 0.268 192 L C 0.418 177.290 176.870 0.003 0.000 1.032 192 L CA -1.201 53.624 54.840 -0.026 0.000 0.805 192 L CB 1.189 43.229 42.059 -0.031 0.000 1.253 192 L HN 0.700 nan 8.230 nan 0.000 0.452 193 N N -0.449 118.269 118.700 0.029 0.000 2.538 193 N HA 0.178 4.918 4.740 0.000 0.000 0.292 193 N C 0.218 175.745 175.510 0.027 0.000 1.262 193 N CA -0.702 52.364 53.050 0.027 0.000 0.976 193 N CB 0.121 38.625 38.487 0.029 0.000 1.161 193 N HN 0.346 nan 8.380 nan 0.000 0.598 194 N N -0.076 118.636 118.700 0.019 0.000 2.188 194 N HA -0.054 4.686 4.740 0.000 0.000 0.184 194 N C 1.314 176.843 175.510 0.031 0.000 1.018 194 N CA 0.874 53.934 53.050 0.017 0.000 0.858 194 N CB -0.244 38.248 38.487 0.008 0.000 0.989 194 N HN 0.489 nan 8.380 nan 0.000 0.426 195 R N -0.161 120.364 120.500 0.042 0.000 2.127 195 R HA -0.042 4.298 4.340 0.000 0.000 0.238 195 R C 0.940 177.331 176.300 0.151 0.000 1.134 195 R CA 1.150 57.296 56.100 0.077 0.000 0.975 195 R CB -0.146 30.172 30.300 0.031 0.000 0.865 195 R HN 0.351 nan 8.270 nan 0.000 0.447 196 G N -1.175 107.716 108.800 0.152 0.000 2.145 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.145 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.145 196 G C -0.392 174.545 174.900 0.062 0.000 1.017 196 G CA -0.607 44.542 45.100 0.083 0.000 0.682 196 G HN 0.132 nan 8.290 nan 0.000 0.504 197 Y N -0.278 119.980 120.300 -0.070 0.000 2.408 197 Y HA 0.707 5.257 4.550 0.000 0.000 0.324 197 Y C 1.358 177.200 175.900 -0.096 0.000 1.302 197 Y CA -1.137 56.908 58.100 -0.092 0.000 1.384 197 Y CB 0.732 39.142 38.460 -0.082 0.000 1.367 197 Y HN 0.081 nan 8.280 nan 0.000 0.525 198 I N 1.406 121.988 120.570 0.019 0.000 2.287 198 I HA 0.114 4.285 4.170 0.000 0.000 0.290 198 I C 0.425 176.560 176.117 0.029 0.000 1.069 198 I CA 0.005 61.220 61.300 -0.141 0.000 1.237 198 I CB 0.844 38.485 38.000 -0.598 0.000 1.418 198 I HN 0.622 nan 8.210 nan 0.000 0.481 199 S N 4.978 120.697 115.700 0.032 0.000 2.395 199 S HA -0.020 4.450 4.470 0.000 0.000 0.225 199 S C 0.388 175.061 174.600 0.121 0.000 1.027 199 S CA 0.518 58.774 58.200 0.094 0.000 0.965 199 S CB -0.338 62.895 63.200 0.055 0.000 0.812 199 S HN 0.877 nan 8.310 nan 0.000 0.482 200 N N -0.334 118.389 118.700 0.038 0.000 2.745 200 N HA 0.439 5.180 4.740 0.000 0.000 0.256 200 N C -1.801 173.693 175.510 -0.026 0.000 1.268 200 N CA -0.797 52.293 53.050 0.066 0.000 0.887 200 N CB 0.645 39.168 38.487 0.059 0.000 1.575 200 N HN 0.020 nan 8.380 nan 0.000 0.496 201 L N 0.592 121.831 121.223 0.027 0.000 2.295 201 L HA 0.580 4.920 4.340 0.000 0.000 0.285 201 L C -0.724 176.156 176.870 0.017 0.000 1.035 201 L CA -1.137 53.698 54.840 -0.008 0.000 0.806 201 L CB 1.307 43.387 42.059 0.035 0.000 1.214 201 L HN 0.579 nan 8.230 nan 0.000 0.426 202 L N 3.169 124.391 121.223 -0.002 0.000 2.307 202 L HA 0.544 4.884 4.340 0.000 0.000 0.284 202 L C 0.467 177.340 176.870 0.005 0.000 1.023 202 L CA 0.151 54.994 54.840 0.006 0.000 0.810 202 L CB 1.765 43.823 42.059 -0.001 0.000 1.231 202 L HN 0.757 nan 8.230 nan 0.000 0.423 203 T N 0.450 115.012 114.554 0.013 0.000 2.897 203 T HA 0.289 4.639 4.350 0.000 0.000 0.278 203 T C 0.912 175.618 174.700 0.010 0.000 0.981 203 T CA -0.416 61.692 62.100 0.013 0.000 0.973 203 T CB 1.190 70.070 68.868 0.020 0.000 1.092 203 T HN 0.715 nan 8.240 nan 0.000 0.543 204 K N 0.196 120.603 120.400 0.011 0.000 2.025 204 K HA -0.097 4.223 4.320 0.000 0.000 0.207 204 K C 1.804 178.411 176.600 0.012 0.000 1.049 204 K CA 1.474 57.767 56.287 0.010 0.000 0.933 204 K CB -0.210 32.297 32.500 0.011 0.000 0.714 204 K HN 0.763 nan 8.250 nan 0.000 0.438 205 E N -1.153 119.057 120.200 0.015 0.000 2.526 205 E HA -0.035 4.316 4.350 0.000 0.000 0.198 205 E C 0.534 177.143 176.600 0.014 0.000 1.091 205 E CA 0.409 56.818 56.400 0.015 0.000 0.880 205 E CB 0.205 29.916 29.700 0.018 0.000 0.873 205 E HN 0.693 nan 8.360 nan 0.000 0.527 206 G N 1.146 109.954 108.800 0.014 0.000 2.284 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.201 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.201 206 G C 0.267 175.177 174.900 0.016 0.000 0.998 206 G CA -0.500 44.608 45.100 0.013 0.000 0.651 206 G HN 0.128 nan 8.290 nan 0.000 0.489 207 R N 1.238 121.749 120.500 0.019 0.000 2.537 207 R HA 0.443 4.783 4.340 0.000 0.000 0.280 207 R C -0.408 175.908 176.300 0.026 0.000 1.058 207 R CA 0.626 56.740 56.100 0.023 0.000 1.057 207 R CB 0.423 30.739 30.300 0.027 0.000 0.973 207 R HN 0.161 nan 8.270 nan 0.000 0.438 208 T N 4.716 119.288 114.554 0.029 0.000 2.743 208 T HA 0.317 4.667 4.350 0.000 0.000 0.292 208 T C 0.114 174.846 174.700 0.053 0.000 0.972 208 T CA -0.513 61.609 62.100 0.037 0.000 0.967 208 T CB 0.553 69.440 68.868 0.032 0.000 0.926 208 T HN 0.245 nan 8.240 nan 0.000 0.459 209 L N 3.605 124.873 121.223 0.075 0.000 2.307 209 L HA 0.559 4.899 4.340 0.000 0.000 0.282 209 L C 0.430 177.405 176.870 0.174 0.000 1.051 209 L CA -0.537 54.369 54.840 0.110 0.000 0.804 209 L CB 1.287 43.422 42.059 0.126 0.000 1.197 209 L HN 0.580 nan 8.230 nan 0.000 0.431 210 E N 1.909 122.195 120.200 0.143 0.000 2.340 210 E HA 0.834 5.184 4.350 0.000 0.000 0.273 210 E C -1.363 175.248 176.600 0.018 0.000 0.891 210 E CA -0.764 55.733 56.400 0.162 0.000 0.757 210 E CB 2.795 32.553 29.700 0.097 0.000 1.231 210 E HN 0.652 nan 8.360 nan 0.000 0.439 211 A N 1.542 124.320 122.820 -0.068 0.000 2.586 211 A HA 0.281 4.601 4.320 0.000 0.000 0.291 211 A C -0.596 176.865 177.584 -0.206 0.000 1.062 211 A CA -0.662 51.199 52.037 -0.293 0.000 0.666 211 A CB 0.963 19.585 19.000 -0.630 0.000 1.281 211 A HN 0.634 nan 8.150 nan 0.000 0.421 212 D N -0.557 119.772 120.400 -0.119 0.000 2.183 212 D HA 0.077 4.717 4.640 0.000 0.000 0.203 212 D C 0.195 176.572 176.300 0.129 0.000 0.969 212 D CA 1.476 55.510 54.000 0.057 0.000 0.842 212 D CB 0.220 41.053 40.800 0.055 0.000 0.957 212 D HN 0.301 nan 8.370 nan 0.000 0.484 213 L N -0.260 120.880 121.223 -0.139 0.000 2.436 213 L HA 0.420 4.760 4.340 0.000 0.000 0.268 213 L C -1.886 174.761 176.870 -0.372 0.000 0.974 213 L CA -0.668 54.133 54.840 -0.066 0.000 0.826 213 L CB 1.997 44.046 42.059 -0.016 0.000 1.291 213 L HN -0.320 nan 8.230 nan 0.000 0.406 214 F N 5.661 125.584 119.950 -0.045 0.000 2.493 214 F HA 0.602 5.129 4.527 0.000 0.000 0.329 214 F C -0.337 175.393 175.800 -0.116 0.000 1.126 214 F CA -0.727 57.231 58.000 -0.071 0.000 0.937 214 F CB 1.821 40.781 39.000 -0.067 0.000 1.146 214 F HN 0.136 nan 8.300 nan 0.000 0.442 215 I N 2.690 123.299 120.570 0.065 0.000 2.330 215 I HA 0.171 4.341 4.170 0.000 0.000 0.289 215 I C -0.286 175.841 176.117 0.017 0.000 1.001 215 I CA -0.720 60.574 61.300 -0.009 0.000 1.193 215 I CB 1.082 39.056 38.000 -0.044 0.000 1.345 215 I HN 0.496 nan 8.210 nan 0.000 0.461 216 D N 6.154 126.558 120.400 0.006 0.000 2.393 216 D HA 0.154 4.794 4.640 0.000 0.000 0.232 216 D C -0.193 176.102 176.300 -0.009 0.000 1.192 216 D CA -0.068 53.933 54.000 0.001 0.000 0.882 216 D CB 0.641 41.441 40.800 -0.001 0.000 1.038 216 D HN 0.499 nan 8.370 nan 0.000 0.499 217 C N 2.787 122.072 119.300 -0.025 0.000 2.638 217 C HA 0.115 4.575 4.460 0.000 0.000 0.282 217 C C 1.877 176.847 174.990 -0.035 0.000 1.473 217 C CA -0.334 58.663 59.018 -0.036 0.000 1.781 217 C CB -1.461 26.236 27.740 -0.072 0.000 2.780 217 C HN 0.654 nan 8.230 nan 0.000 0.531 218 S N 0.218 115.903 115.700 -0.025 0.000 2.603 218 S HA 0.411 4.881 4.470 0.000 0.000 0.220 218 S C 1.019 175.605 174.600 -0.024 0.000 0.967 218 S CA 0.721 58.906 58.200 -0.025 0.000 0.920 218 S CB -0.217 62.968 63.200 -0.025 0.000 0.773 218 S HN 1.180 nan 8.310 nan 0.000 0.529 219 G N 1.502 110.287 108.800 -0.025 0.000 2.698 219 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 219 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 219 G C 0.361 175.233 174.900 -0.046 0.000 1.345 219 G CA -0.209 44.870 45.100 -0.035 0.000 0.871 219 G HN 0.355 nan 8.290 nan 0.000 0.540 220 M N 0.537 120.097 119.600 -0.067 0.000 2.539 220 M HA -0.034 4.446 4.480 0.000 0.000 0.261 220 M C 2.477 178.712 176.300 -0.109 0.000 1.069 220 M CA 1.850 57.089 55.300 -0.102 0.000 1.081 220 M CB -0.388 32.144 32.600 -0.113 0.000 1.412 220 M HN 0.647 nan 8.290 nan 0.000 0.482 221 R N 1.585 122.041 120.500 -0.072 0.000 2.237 221 R HA 0.014 4.355 4.340 0.000 0.000 0.219 221 R C 1.038 177.302 176.300 -0.060 0.000 1.080 221 R CA 0.978 57.039 56.100 -0.065 0.000 0.995 221 R CB -0.832 29.441 30.300 -0.046 0.000 0.875 221 R HN 0.355 nan 8.270 nan 0.000 0.462 222 G N 2.513 111.282 108.800 -0.051 0.000 2.396 222 G HA2 -0.274 3.686 3.960 0.000 0.000 0.288 222 G HA3 -0.274 3.686 3.960 0.000 0.000 0.288 222 G C 0.449 175.327 174.900 -0.036 0.000 0.926 222 G CA 0.579 45.659 45.100 -0.032 0.000 1.211 222 G HN 0.432 nan 8.290 nan 0.000 0.496 223 L N -0.083 121.116 121.223 -0.039 0.000 2.013 223 L HA -0.094 4.246 4.340 0.000 0.000 0.212 223 L C 2.753 179.586 176.870 -0.062 0.000 1.073 223 L CA 2.505 57.317 54.840 -0.046 0.000 0.753 223 L CB -0.239 41.794 42.059 -0.043 0.000 0.890 223 L HN 0.515 nan 8.230 nan 0.000 0.432 224 L N -1.745 119.438 121.223 -0.067 0.000 2.062 224 L HA -0.110 4.230 4.340 0.000 0.000 0.202 224 L C 2.482 179.306 176.870 -0.077 0.000 1.079 224 L CA 1.084 55.864 54.840 -0.100 0.000 0.755 224 L CB -0.696 41.295 42.059 -0.113 0.000 0.913 224 L HN 0.211 nan 8.230 nan 0.000 0.445 225 I N 0.567 121.111 120.570 -0.043 0.000 2.163 225 I HA -0.298 3.872 4.170 0.000 0.000 0.243 225 I C 1.966 178.077 176.117 -0.009 0.000 1.085 225 I CA 1.937 63.227 61.300 -0.018 0.000 1.347 225 I CB -0.230 37.782 38.000 0.020 0.000 1.044 225 I HN 0.284 nan 8.210 nan 0.000 0.408 226 N N -1.183 117.514 118.700 -0.005 0.000 2.258 226 N HA -0.064 4.677 4.740 0.000 0.000 0.183 226 N C 1.702 177.202 175.510 -0.016 0.000 1.029 226 N CA 0.795 53.847 53.050 0.003 0.000 0.857 226 N CB -0.085 38.403 38.487 0.001 0.000 1.008 226 N HN 0.363 nan 8.380 nan 0.000 0.433 227 Q N 0.900 120.682 119.800 -0.031 0.000 1.961 227 Q HA 0.077 4.418 4.340 0.000 0.000 0.197 227 Q C 2.308 178.281 176.000 -0.045 0.000 0.977 227 Q CA 1.184 56.966 55.803 -0.036 0.000 0.830 227 Q CB -0.285 28.429 28.738 -0.040 0.000 0.896 227 Q HN 0.310 nan 8.270 nan 0.000 0.437 228 A N 1.498 124.281 122.820 -0.062 0.000 1.841 228 A HA -0.170 4.150 4.320 0.000 0.000 0.216 228 A C 2.040 179.580 177.584 -0.073 0.000 1.199 228 A CA 1.408 53.398 52.037 -0.078 0.000 0.621 228 A CB -0.964 17.967 19.000 -0.115 0.000 0.835 228 A HN 0.318 nan 8.150 nan 0.000 0.445 229 L N -1.430 119.746 121.223 -0.079 0.000 2.610 229 L HA -0.007 4.333 4.340 0.000 0.000 0.232 229 L C 0.556 177.394 176.870 -0.054 0.000 1.149 229 L CA 0.615 55.407 54.840 -0.081 0.000 0.872 229 L CB -0.177 41.824 42.059 -0.096 0.000 0.992 229 L HN 0.445 nan 8.230 nan 0.000 0.447 230 K N 0.440 120.818 120.400 -0.038 0.000 3.130 230 K HA -0.227 4.093 4.320 0.000 0.000 0.282 230 K C 0.261 176.855 176.600 -0.009 0.000 1.145 230 K CA 0.601 56.875 56.287 -0.021 0.000 0.831 230 K CB -1.029 31.458 32.500 -0.022 0.000 1.226 230 K HN 0.245 nan 8.250 nan 0.000 0.478 231 E N 1.542 121.739 120.200 -0.005 0.000 2.290 231 E HA 0.128 4.478 4.350 0.000 0.000 0.277 231 E C -2.453 174.171 176.600 0.040 0.000 1.035 231 E CA -2.079 54.325 56.400 0.007 0.000 0.873 231 E CB 0.668 30.371 29.700 0.005 0.000 1.029 231 E HN -0.066 nan 8.360 nan 0.000 0.419 232 P HA 0.016 nan 4.420 nan 0.000 0.268 232 P C -1.114 176.239 177.300 0.088 0.000 1.205 232 P CA 0.126 63.259 63.100 0.055 0.000 0.771 232 P CB 0.240 31.949 31.700 0.016 0.000 0.858 233 F N 3.677 123.616 119.950 -0.019 0.000 2.405 233 F HA 0.398 4.925 4.527 0.000 0.000 0.355 233 F C 0.101 175.892 175.800 -0.015 0.000 1.121 233 F CA -0.765 57.222 58.000 -0.022 0.000 1.112 233 F CB 0.350 39.347 39.000 -0.005 0.000 1.126 233 F HN 0.147 nan 8.300 nan 0.000 0.481 234 I N 5.569 125.804 120.570 -0.558 0.000 2.347 234 I HA 0.045 4.215 4.170 0.000 0.000 0.294 234 I C -0.079 175.831 176.117 -0.345 0.000 1.090 234 I CA -0.255 60.847 61.300 -0.331 0.000 1.314 234 I CB 0.248 38.082 38.000 -0.277 0.000 1.423 234 I HN 0.568 nan 8.210 nan 0.000 0.503 235 D N 6.373 126.763 120.400 -0.017 0.000 2.424 235 D HA 0.151 4.791 4.640 0.000 0.000 0.244 235 D C 0.201 176.572 176.300 0.118 0.000 1.134 235 D CA 0.307 54.394 54.000 0.145 0.000 0.881 235 D CB 0.810 41.727 40.800 0.196 0.000 1.191 235 D HN 0.439 nan 8.370 nan 0.000 0.445 236 M N 2.105 121.812 119.600 0.179 0.000 2.875 236 M HA 0.095 4.575 4.480 0.000 0.000 0.403 236 M C 0.626 177.099 176.300 0.288 0.000 1.304 236 M CA -0.231 55.212 55.300 0.238 0.000 0.854 236 M CB 0.895 33.541 32.600 0.076 0.000 1.415 236 M HN 0.263 nan 8.290 nan 0.000 0.505 237 S N 0.509 116.335 115.700 0.209 0.000 2.603 237 S HA -0.091 4.379 4.470 0.000 0.000 0.229 237 S C 1.242 175.909 174.600 0.111 0.000 0.972 237 S CA 0.934 59.221 58.200 0.145 0.000 0.935 237 S CB -0.376 62.874 63.200 0.084 0.000 0.769 237 S HN 0.599 nan 8.310 nan 0.000 0.536 238 D N -0.124 120.370 120.400 0.157 0.000 2.333 238 D HA -0.046 4.594 4.640 0.000 0.000 0.208 238 D C 1.146 177.430 176.300 -0.026 0.000 0.984 238 D CA 0.496 54.512 54.000 0.027 0.000 0.873 238 D CB -0.377 40.405 40.800 -0.030 0.000 0.935 238 D HN 0.461 nan 8.370 nan 0.000 0.521 239 Y N 0.377 120.695 120.300 0.031 0.000 2.301 239 Y HA 0.334 4.884 4.550 0.000 0.000 0.295 239 Y C 1.056 176.968 175.900 0.021 0.000 1.126 239 Y CA 0.248 58.371 58.100 0.038 0.000 1.154 239 Y CB 0.561 39.062 38.460 0.068 0.000 1.075 239 Y HN -0.188 nan 8.280 nan 0.000 0.534 240 L N -0.063 121.276 121.223 0.193 0.000 2.431 240 L HA 0.294 4.634 4.340 0.000 0.000 0.266 240 L C -0.146 176.748 176.870 0.039 0.000 0.978 240 L CA -0.385 54.483 54.840 0.047 0.000 0.822 240 L CB 2.481 44.606 42.059 0.111 0.000 1.310 240 L HN 0.026 nan 8.230 nan 0.000 0.409 241 L N 0.312 121.501 121.223 -0.056 0.000 2.408 241 L HA 0.183 4.523 4.340 0.000 0.000 0.215 241 L C 0.600 177.567 176.870 0.161 0.000 1.081 241 L CA 0.112 54.988 54.840 0.061 0.000 0.840 241 L CB 0.202 42.290 42.059 0.049 0.000 1.002 241 L HN 0.524 nan 8.230 nan 0.000 0.468 242 C N 2.431 121.850 119.300 0.198 0.000 2.634 242 C HA 0.079 4.540 4.460 0.000 0.000 0.418 242 C C 1.068 175.954 174.990 -0.175 0.000 1.373 242 C CA 0.036 59.166 59.018 0.186 0.000 1.756 242 C CB -0.331 27.679 27.740 0.451 0.000 2.589 242 C HN 0.594 nan 8.230 nan 0.000 0.602 243 D N -0.278 119.788 120.400 -0.555 0.000 2.530 243 D HA 0.115 4.755 4.640 0.000 0.000 0.253 243 D C -0.157 175.417 176.300 -1.210 0.000 1.338 243 D CA -0.022 53.378 54.000 -1.000 0.000 0.806 243 D CB -0.082 40.476 40.800 -0.403 0.000 1.160 243 D HN 0.472 nan 8.370 nan 0.000 0.514 244 S N -0.633 114.449 115.700 -1.031 0.000 2.570 244 S HA 0.894 5.364 4.470 0.000 0.000 0.270 244 S C -1.236 173.032 174.600 -0.554 0.000 1.149 244 S CA -0.648 57.058 58.200 -0.823 0.000 0.837 244 S CB 2.030 64.423 63.200 -1.345 0.000 1.124 244 S HN 0.490 nan 8.310 nan 0.000 0.465 245 A N 0.533 123.245 122.820 -0.180 0.000 2.572 245 A HA 0.860 5.180 4.320 0.000 0.000 0.295 245 A C -1.537 176.104 177.584 0.096 0.000 1.072 245 A CA -0.822 51.247 52.037 0.053 0.000 0.691 245 A CB 1.752 20.903 19.000 0.253 0.000 1.291 245 A HN 1.134 nan 8.150 nan 0.000 0.404 246 V N 1.576 121.465 119.914 -0.042 0.000 2.376 246 V HA 0.781 4.901 4.120 0.000 0.000 0.287 246 V C 0.051 175.712 176.094 -0.722 0.000 1.015 246 V CA 0.393 62.537 62.300 -0.261 0.000 0.834 246 V CB 0.758 32.443 31.823 -0.230 0.000 1.001 246 V HN 1.862 nan 8.190 nan 0.000 0.428 247 A N 4.886 127.421 122.820 -0.474 0.000 2.344 247 A HA 1.019 5.339 4.320 0.000 0.000 0.307 247 A C -0.236 177.225 177.584 -0.205 0.000 1.151 247 A CA -0.203 51.554 52.037 -0.467 0.000 0.842 247 A CB 2.218 21.191 19.000 -0.046 0.000 1.350 247 A HN 1.457 nan 8.150 nan 0.000 0.459 248 S N -2.374 113.323 115.700 -0.005 0.000 2.686 248 S HA 0.568 5.038 4.470 0.000 0.000 0.273 248 S C -1.223 173.415 174.600 0.063 0.000 1.060 248 S CA 0.096 58.351 58.200 0.092 0.000 0.845 248 S CB 0.630 63.957 63.200 0.213 0.000 1.086 248 S HN 2.213 nan 8.310 nan 0.000 0.461 249 A N 1.546 124.360 122.820 -0.010 0.000 2.303 249 A HA 0.824 5.144 4.320 0.000 0.000 0.317 249 A C -0.837 176.580 177.584 -0.279 0.000 1.149 249 A CA -0.447 51.519 52.037 -0.119 0.000 0.822 249 A CB 0.956 19.916 19.000 -0.066 0.000 1.131 249 A HN 0.963 nan 8.150 nan 0.000 0.493 250 V N 3.022 122.577 119.914 -0.598 0.000 2.656 250 V HA 0.366 4.487 4.120 0.000 0.000 0.307 250 V C -2.526 173.193 176.094 -0.625 0.000 1.051 250 V CA -1.855 60.005 62.300 -0.734 0.000 0.893 250 V CB 1.799 32.911 31.823 -1.185 0.000 0.999 250 V HN 0.780 nan 8.190 nan 0.000 0.426 251 P HA 0.011 nan 4.420 nan 0.000 0.261 251 P C -0.634 176.587 177.300 -0.133 0.000 1.173 251 P CA 0.496 63.487 63.100 -0.181 0.000 0.760 251 P CB 0.290 31.923 31.700 -0.112 0.000 0.783 252 N N 2.615 121.293 118.700 -0.036 0.000 2.342 252 N HA 0.100 4.840 4.740 0.000 0.000 0.293 252 N C -1.089 174.419 175.510 -0.003 0.000 1.026 252 N CA -0.451 52.629 53.050 0.050 0.000 0.857 252 N CB 1.112 39.690 38.487 0.151 0.000 1.256 252 N HN 0.213 nan 8.380 nan 0.000 0.484 253 D N 2.757 123.147 120.400 -0.017 0.000 2.470 253 D HA 0.099 4.739 4.640 0.000 0.000 0.226 253 D C 0.434 176.657 176.300 -0.129 0.000 1.196 253 D CA -0.048 53.916 54.000 -0.060 0.000 0.979 253 D CB 0.320 41.091 40.800 -0.048 0.000 1.059 253 D HN 0.384 nan 8.370 nan 0.000 0.515 254 D N 2.525 122.815 120.400 -0.184 0.000 2.117 254 D HA -0.146 4.494 4.640 0.000 0.000 0.197 254 D C 1.827 177.694 176.300 -0.723 0.000 0.987 254 D CA 1.290 55.058 54.000 -0.386 0.000 0.829 254 D CB -0.145 40.463 40.800 -0.321 0.000 0.961 254 D HN 0.540 nan 8.370 nan 0.000 0.460 255 A N -0.263 122.202 122.820 -0.592 0.000 2.178 255 A HA -0.110 4.210 4.320 0.000 0.000 0.218 255 A C 2.064 179.495 177.584 -0.255 0.000 1.157 255 A CA 1.156 52.903 52.037 -0.483 0.000 0.689 255 A CB -0.131 18.762 19.000 -0.179 0.000 0.787 255 A HN 0.088 nan 8.150 nan 0.000 0.465 256 R N -1.960 118.419 120.500 -0.202 0.000 2.561 256 R HA 0.053 4.393 4.340 0.000 0.000 0.213 256 R C 0.123 176.374 176.300 -0.081 0.000 0.885 256 R CA 0.576 56.614 56.100 -0.103 0.000 1.002 256 R CB 0.588 30.849 30.300 -0.066 0.000 1.432 256 R HN 0.399 nan 8.270 nan 0.000 0.651 257 D N 0.090 120.432 120.400 -0.097 0.000 2.398 257 D HA 0.169 4.809 4.640 0.000 0.000 0.210 257 D C 0.830 177.091 176.300 -0.066 0.000 1.094 257 D CA 0.743 54.706 54.000 -0.061 0.000 0.839 257 D CB 1.077 41.853 40.800 -0.041 0.000 0.963 257 D HN 0.357 nan 8.370 nan 0.000 0.506 258 G N 0.719 109.451 108.800 -0.113 0.000 2.752 258 G HA2 -0.223 3.738 3.960 0.000 0.000 0.234 258 G HA3 -0.223 3.738 3.960 0.000 0.000 0.234 258 G C -0.520 174.363 174.900 -0.029 0.000 1.367 258 G CA -0.407 44.658 45.100 -0.058 0.000 0.879 258 G HN 0.190 nan 8.290 nan 0.000 0.563 259 V N 0.992 120.932 119.914 0.043 0.000 2.419 259 V HA 0.379 4.499 4.120 0.000 0.000 0.287 259 V C 0.221 176.315 176.094 -0.001 0.000 1.017 259 V CA -0.558 61.765 62.300 0.039 0.000 0.844 259 V CB 1.412 33.319 31.823 0.140 0.000 1.011 259 V HN 0.791 nan 8.190 nan 0.000 0.429 260 E N 6.892 127.007 120.200 -0.142 0.000 2.415 260 E HA 0.100 4.451 4.350 0.000 0.000 0.263 260 E C -1.950 174.511 176.600 -0.231 0.000 0.995 260 E CA -1.177 55.019 56.400 -0.341 0.000 0.915 260 E CB 0.802 29.986 29.700 -0.860 0.000 0.951 260 E HN 0.440 nan 8.360 nan 0.000 0.449 261 P HA 0.029 nan 4.420 nan 0.000 0.235 261 P C -1.528 175.888 177.300 0.193 0.000 1.725 261 P CA 0.174 63.331 63.100 0.095 0.000 0.894 261 P CB -0.519 31.253 31.700 0.120 0.000 1.704 262 Y N -4.948 115.483 120.300 0.218 0.000 2.641 262 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 262 Y C -0.588 175.504 175.900 0.320 0.000 1.174 262 Y CA -1.421 56.812 58.100 0.222 0.000 1.057 262 Y CB -0.027 38.512 38.460 0.131 0.000 1.322 262 Y HN -0.413 nan 8.280 nan 0.000 0.457 263 T N 2.492 117.340 114.554 0.490 0.000 2.884 263 T HA 0.467 4.817 4.350 0.000 0.000 0.298 263 T C -0.255 174.618 174.700 0.288 0.000 0.998 263 T CA -0.263 62.012 62.100 0.291 0.000 1.124 263 T CB 0.519 69.540 68.868 0.255 0.000 0.931 263 T HN 0.639 nan 8.240 nan 0.000 0.531 264 S N 1.987 117.830 115.700 0.238 0.000 2.565 264 S HA 0.583 5.053 4.470 0.000 0.000 0.290 264 S C -0.017 174.698 174.600 0.191 0.000 1.150 264 S CA -0.858 57.453 58.200 0.185 0.000 1.058 264 S CB 1.556 64.898 63.200 0.236 0.000 1.032 264 S HN 0.671 nan 8.310 nan 0.000 0.510 265 S N 2.304 118.009 115.700 0.008 0.000 2.718 265 S HA 0.492 4.962 4.470 0.000 0.000 0.294 265 S C -0.823 174.081 174.600 0.507 0.000 1.157 265 S CA -0.723 57.655 58.200 0.297 0.000 1.121 265 S CB -0.444 62.523 63.200 -0.387 0.000 1.015 265 S HN 0.546 nan 8.310 nan 0.000 0.479 266 I N 4.375 125.269 120.570 0.541 0.000 2.312 266 I HA 0.445 4.616 4.170 0.000 0.000 0.291 266 I C 0.782 177.081 176.117 0.303 0.000 1.031 266 I CA -0.354 61.145 61.300 0.330 0.000 1.293 266 I CB 1.269 39.351 38.000 0.135 0.000 1.403 266 I HN 0.737 nan 8.210 nan 0.000 0.484 267 A N 8.346 131.219 122.820 0.088 0.000 2.440 267 A HA 0.606 4.926 4.320 0.000 0.000 0.251 267 A C 0.226 177.811 177.584 0.001 0.000 1.089 267 A CA -0.206 51.733 52.037 -0.164 0.000 0.779 267 A CB 0.308 18.813 19.000 -0.825 0.000 1.022 267 A HN 0.656 nan 8.150 nan 0.000 0.492 268 M N 1.303 120.971 119.600 0.112 0.000 2.734 268 M HA 0.281 4.761 4.480 0.000 0.000 0.264 268 M C 0.837 177.259 176.300 0.203 0.000 1.080 268 M CA -0.843 54.434 55.300 -0.039 0.000 0.981 268 M CB -0.159 32.165 32.600 -0.459 0.000 1.514 268 M HN 0.715 nan 8.290 nan 0.000 0.569 269 N N 0.482 119.237 118.700 0.092 0.000 2.149 269 N HA -0.066 4.674 4.740 0.000 0.000 0.188 269 N C 0.370 175.844 175.510 -0.060 0.000 1.019 269 N CA 1.201 54.344 53.050 0.155 0.000 0.857 269 N CB 0.057 38.598 38.487 0.089 0.000 0.997 269 N HN 0.427 nan 8.380 nan 0.000 0.426 270 S N -1.170 114.361 115.700 -0.281 0.000 3.041 270 S HA 0.543 5.014 4.470 0.000 0.000 0.250 270 S C 0.315 174.210 174.600 -1.175 0.000 0.898 270 S CA -0.136 57.525 58.200 -0.898 0.000 1.100 270 S CB 1.205 64.286 63.200 -0.199 0.000 1.149 270 S HN 0.581 nan 8.310 nan 0.000 0.540 271 G N 1.427 109.733 108.800 -0.823 0.000 2.452 271 G HA2 0.435 4.395 3.960 0.000 0.000 0.224 271 G HA3 0.435 4.395 3.960 0.000 0.000 0.224 271 G C -2.207 172.937 174.900 0.407 0.000 1.208 271 G CA -0.208 44.834 45.100 -0.098 0.000 0.946 271 G HN 0.412 nan 8.290 nan 0.000 0.481 272 W N -0.868 120.686 121.300 0.424 0.000 3.066 272 W HA 0.734 5.394 4.660 0.000 0.000 0.330 272 W C -1.629 175.143 176.519 0.421 0.000 1.253 272 W CA -0.858 56.682 57.345 0.325 0.000 1.187 272 W CB 0.733 30.473 29.460 0.466 0.000 1.434 272 W HN 0.707 nan 8.180 nan 0.000 0.572 273 T N 2.331 117.122 114.554 0.395 0.000 2.807 273 T HA 0.409 4.759 4.350 0.000 0.000 0.279 273 T C -0.775 174.218 174.700 0.488 0.000 0.993 273 T CA -0.209 62.006 62.100 0.191 0.000 0.970 273 T CB 1.106 70.053 68.868 0.133 0.000 0.950 273 T HN 0.400 nan 8.240 nan 0.000 0.441 274 W N 2.661 124.113 121.300 0.253 0.000 2.303 274 W HA 0.758 5.418 4.660 0.000 0.000 0.334 274 W C -0.374 176.387 176.519 0.403 0.000 1.197 274 W CA -1.188 56.417 57.345 0.432 0.000 1.262 274 W CB 0.491 30.156 29.460 0.342 0.000 1.153 274 W HN 0.517 nan 8.180 nan 0.000 0.596 275 K N 3.656 124.388 120.400 0.553 0.000 2.463 275 K HA 0.542 4.862 4.320 0.000 0.000 0.255 275 K C -1.621 175.094 176.600 0.192 0.000 0.942 275 K CA -0.659 55.807 56.287 0.297 0.000 0.814 275 K CB 0.967 33.483 32.500 0.026 0.000 1.122 275 K HN 0.789 nan 8.250 nan 0.000 0.425 276 I N 6.830 127.510 120.570 0.184 0.000 2.595 276 I HA 0.266 4.436 4.170 0.000 0.000 0.275 276 I C -2.350 173.682 176.117 -0.141 0.000 1.092 276 I CA -2.361 58.822 61.300 -0.194 0.000 1.145 276 I CB 1.644 39.593 38.000 -0.085 0.000 1.276 276 I HN 0.422 nan 8.210 nan 0.000 0.497 277 P HA 0.209 nan 4.420 nan 0.000 0.271 277 P C -0.561 176.832 177.300 0.155 0.000 1.216 277 P CA 0.038 63.165 63.100 0.044 0.000 0.771 277 P CB 0.644 32.317 31.700 -0.045 0.000 0.864 278 M N 0.900 120.602 119.600 0.171 0.000 2.744 278 M HA 0.470 4.950 4.480 0.000 0.000 0.283 278 M C -0.757 175.630 176.300 0.145 0.000 1.275 278 M CA -1.379 54.024 55.300 0.173 0.000 0.796 278 M CB 0.884 33.589 32.600 0.176 0.000 1.739 278 M HN -0.064 nan 8.290 nan 0.000 0.454 279 L N 1.796 123.098 121.223 0.130 0.000 2.578 279 L HA 0.162 4.502 4.340 0.000 0.000 0.279 279 L C 1.313 178.249 176.870 0.110 0.000 1.227 279 L CA 1.958 56.879 54.840 0.134 0.000 0.900 279 L CB 0.160 42.283 42.059 0.107 0.000 1.144 279 L HN 1.171 nan 8.230 nan 0.000 0.496 280 G N 2.824 111.689 108.800 0.109 0.000 2.363 280 G HA2 -0.270 3.690 3.960 0.000 0.000 0.238 280 G HA3 -0.270 3.690 3.960 0.000 0.000 0.238 280 G C 0.226 175.148 174.900 0.036 0.000 1.062 280 G CA 0.417 45.556 45.100 0.066 0.000 0.629 280 G HN 0.782 nan 8.290 nan 0.000 0.514 281 R N -0.467 120.065 120.500 0.054 0.000 2.733 281 R HA 0.691 5.031 4.340 0.000 0.000 0.272 281 R C -1.290 175.066 176.300 0.092 0.000 1.029 281 R CA -0.365 55.729 56.100 -0.009 0.000 0.888 281 R CB 0.748 31.016 30.300 -0.054 0.000 1.251 281 R HN 0.995 nan 8.270 nan 0.000 0.464 282 F N -1.508 118.391 119.950 -0.085 0.000 2.588 282 F HA 0.760 5.287 4.527 0.000 0.000 0.310 282 F C -0.316 175.454 175.800 -0.050 0.000 1.082 282 F CA -1.012 56.937 58.000 -0.085 0.000 0.929 282 F CB 1.808 40.709 39.000 -0.165 0.000 1.254 282 F HN 0.680 nan 8.300 nan 0.000 0.455 283 G N 0.919 109.861 108.800 0.238 0.000 2.372 283 G HA2 0.471 4.431 3.960 0.000 0.000 0.283 283 G HA3 0.471 4.431 3.960 0.000 0.000 0.283 283 G C -1.193 173.980 174.900 0.454 0.000 1.177 283 G CA -0.424 44.860 45.100 0.306 0.000 0.842 283 G HN 0.858 nan 8.290 nan 0.000 0.503 284 S N -0.104 115.724 115.700 0.214 0.000 2.564 284 S HA 0.865 5.336 4.470 0.000 0.000 0.274 284 S C -0.337 173.799 174.600 -0.774 0.000 1.124 284 S CA -0.071 58.049 58.200 -0.133 0.000 0.869 284 S CB 1.875 65.224 63.200 0.247 0.000 1.105 284 S HN 1.517 nan 8.310 nan 0.000 0.472 285 G N 2.149 110.002 108.800 -1.578 0.000 2.734 285 G HA2 0.426 4.386 3.960 0.000 0.000 0.293 285 G HA3 0.426 4.386 3.960 0.000 0.000 0.293 285 G C -2.135 172.216 174.900 -0.915 0.000 1.422 285 G CA -0.450 43.469 45.100 -1.969 0.000 1.177 285 G HN 0.585 nan 8.290 nan 0.000 0.565 286 Y N 4.218 124.127 120.300 -0.653 0.000 2.535 286 Y HA 0.502 5.052 4.550 0.000 0.000 0.349 286 Y C -0.070 175.745 175.900 -0.141 0.000 0.992 286 Y CA -1.364 56.591 58.100 -0.241 0.000 1.248 286 Y CB 0.736 39.182 38.460 -0.024 0.000 1.124 286 Y HN 0.291 nan 8.280 nan 0.000 0.520 287 V N 9.389 129.281 119.914 -0.037 0.000 2.508 287 V HA 0.184 4.304 4.120 0.000 0.000 0.281 287 V C -0.036 176.071 176.094 0.022 0.000 1.041 287 V CA 0.218 62.506 62.300 -0.020 0.000 1.016 287 V CB -0.692 31.004 31.823 -0.212 0.000 0.984 287 V HN 0.631 nan 8.190 nan 0.000 0.478 288 F N 2.260 122.076 119.950 -0.224 0.000 2.726 288 F HA 0.800 5.327 4.527 0.000 0.000 0.324 288 F C -0.289 175.423 175.800 -0.146 0.000 1.140 288 F CA -1.156 56.619 58.000 -0.376 0.000 0.964 288 F CB 1.962 40.406 39.000 -0.927 0.000 1.399 288 F HN 0.250 nan 8.300 nan 0.000 0.491 289 S N 0.512 116.272 115.700 0.099 0.000 2.498 289 S HA 0.322 4.792 4.470 0.000 0.000 0.324 289 S C 0.797 175.541 174.600 0.241 0.000 1.071 289 S CA -0.042 58.263 58.200 0.175 0.000 1.113 289 S CB 0.722 64.241 63.200 0.531 0.000 0.976 289 S HN 1.081 nan 8.310 nan 0.000 0.462 290 S N 3.960 119.671 115.700 0.020 0.000 2.402 290 S HA -0.207 4.263 4.470 0.000 0.000 0.233 290 S C 1.489 176.020 174.600 -0.115 0.000 1.030 290 S CA 1.195 59.395 58.200 -0.000 0.000 1.003 290 S CB -0.860 62.238 63.200 -0.169 0.000 0.813 290 S HN 0.897 nan 8.310 nan 0.000 0.477 291 H N -0.151 118.894 119.070 -0.042 0.000 2.421 291 H HA 0.029 4.586 4.556 0.000 0.000 0.298 291 H C 1.177 176.269 175.328 -0.394 0.000 1.087 291 H CA 1.593 57.488 56.048 -0.256 0.000 1.330 291 H CB -0.208 29.323 29.762 -0.385 0.000 1.388 291 H HN 0.583 nan 8.280 nan 0.000 0.526 292 F N -0.584 119.477 119.950 0.184 0.000 2.694 292 F HA 0.168 4.695 4.527 0.000 0.000 0.292 292 F C 0.995 176.841 175.800 0.077 0.000 1.121 292 F CA 0.298 58.386 58.000 0.148 0.000 1.352 292 F CB 0.929 40.058 39.000 0.215 0.000 1.107 292 F HN -0.157 nan 8.300 nan 0.000 0.597 293 T N -0.460 114.209 114.554 0.192 0.000 2.923 293 T HA 0.421 4.771 4.350 0.000 0.000 0.311 293 T C -0.536 174.166 174.700 0.003 0.000 1.183 293 T CA -0.729 61.407 62.100 0.060 0.000 1.020 293 T CB 1.038 69.897 68.868 -0.015 0.000 1.165 293 T HN 0.038 nan 8.240 nan 0.000 0.482 294 S N 3.122 118.791 115.700 -0.052 0.000 2.585 294 S HA 0.286 4.756 4.470 0.000 0.000 0.273 294 S C 1.418 175.911 174.600 -0.179 0.000 1.339 294 S CA -0.525 57.637 58.200 -0.063 0.000 1.028 294 S CB 0.992 64.159 63.200 -0.056 0.000 0.906 294 S HN 0.882 nan 8.310 nan 0.000 0.528 295 R N 0.963 121.407 120.500 -0.094 0.000 2.091 295 R HA -0.175 4.165 4.340 0.000 0.000 0.238 295 R C 1.484 177.646 176.300 -0.229 0.000 1.136 295 R CA 2.146 58.148 56.100 -0.162 0.000 0.959 295 R CB -0.727 29.626 30.300 0.087 0.000 0.856 295 R HN 0.881 nan 8.270 nan 0.000 0.437 296 D N -0.425 119.901 120.400 -0.123 0.000 2.219 296 D HA -0.194 4.446 4.640 0.000 0.000 0.205 296 D C 1.947 178.183 176.300 -0.106 0.000 0.970 296 D CA 1.146 55.092 54.000 -0.091 0.000 0.851 296 D CB 0.131 40.901 40.800 -0.050 0.000 0.943 296 D HN 0.302 nan 8.370 nan 0.000 0.488 297 Q N 0.033 119.750 119.800 -0.138 0.000 2.083 297 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 297 Q C 1.848 177.771 176.000 -0.130 0.000 0.969 297 Q CA 1.785 57.524 55.803 -0.107 0.000 0.838 297 Q CB -0.410 28.276 28.738 -0.087 0.000 0.900 297 Q HN 0.183 nan 8.270 nan 0.000 0.436 298 A N -0.324 122.295 122.820 -0.335 0.000 1.930 298 A HA -0.123 4.197 4.320 0.000 0.000 0.217 298 A C 2.279 179.809 177.584 -0.089 0.000 1.175 298 A CA 1.734 53.544 52.037 -0.379 0.000 0.627 298 A CB -1.033 17.047 19.000 -1.533 0.000 0.815 298 A HN 0.498 nan 8.150 nan 0.000 0.443 299 T N 0.415 114.888 114.554 -0.134 0.000 2.684 299 T HA -0.102 4.248 4.350 0.000 0.000 0.267 299 T C 2.239 176.997 174.700 0.098 0.000 1.036 299 T CA 1.762 63.881 62.100 0.031 0.000 1.148 299 T CB -0.475 68.394 68.868 0.002 0.000 0.863 299 T HN 0.611 nan 8.240 nan 0.000 0.436 300 A N 1.964 124.801 122.820 0.028 0.000 1.883 300 A HA -0.177 4.143 4.320 0.000 0.000 0.217 300 A C 2.107 179.702 177.584 0.018 0.000 1.186 300 A CA 1.971 54.019 52.037 0.018 0.000 0.624 300 A CB -0.733 18.262 19.000 -0.008 0.000 0.822 300 A HN 0.381 nan 8.150 nan 0.000 0.444 301 D N -1.196 119.225 120.400 0.034 0.000 2.117 301 D HA -0.124 4.516 4.640 0.000 0.000 0.197 301 D C 1.591 177.858 176.300 -0.055 0.000 0.987 301 D CA 1.221 55.207 54.000 -0.023 0.000 0.829 301 D CB -0.476 40.317 40.800 -0.011 0.000 0.961 301 D HN 0.473 nan 8.370 nan 0.000 0.460 302 F N 1.167 121.091 119.950 -0.043 0.000 2.134 302 F HA -0.081 4.446 4.527 0.000 0.000 0.299 302 F C 2.002 177.793 175.800 -0.015 0.000 1.097 302 F CA 1.085 59.066 58.000 -0.033 0.000 1.264 302 F CB -0.181 38.876 39.000 0.095 0.000 1.001 302 F HN -0.112 nan 8.300 nan 0.000 0.479 303 L N 0.032 121.240 121.223 -0.024 0.000 2.109 303 L HA -0.166 4.174 4.340 0.000 0.000 0.207 303 L C 2.566 179.360 176.870 -0.126 0.000 1.086 303 L CA 1.394 56.182 54.840 -0.085 0.000 0.760 303 L CB -0.860 41.211 42.059 0.019 0.000 0.910 303 L HN 0.059 nan 8.230 nan 0.000 0.437 304 K N 0.796 121.123 120.400 -0.122 0.000 2.057 304 K HA -0.227 4.093 4.320 0.000 0.000 0.207 304 K C 2.213 178.688 176.600 -0.209 0.000 1.049 304 K CA 1.519 57.729 56.287 -0.128 0.000 0.931 304 K CB -0.120 32.314 32.500 -0.111 0.000 0.714 304 K HN 0.119 nan 8.250 nan 0.000 0.440 305 L N -0.145 120.863 121.223 -0.359 0.000 2.131 305 L HA -0.113 4.227 4.340 0.000 0.000 0.210 305 L C 1.126 177.631 176.870 -0.609 0.000 1.092 305 L CA 1.692 56.183 54.840 -0.582 0.000 0.759 305 L CB -0.200 41.349 42.059 -0.849 0.000 0.903 305 L HN 0.286 nan 8.230 nan 0.000 0.435 306 W N -0.855 120.305 121.300 -0.233 0.000 3.132 306 W HA 0.470 5.130 4.660 0.000 0.000 0.364 306 W C 1.411 177.856 176.519 -0.123 0.000 1.129 306 W CA -0.118 57.126 57.345 -0.167 0.000 1.815 306 W CB -0.008 29.316 29.460 -0.226 0.000 1.099 306 W HN 0.192 nan 8.180 nan 0.000 0.605 307 G N 2.094 110.913 108.800 0.032 0.000 2.323 307 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 307 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 307 G C -0.018 174.893 174.900 0.018 0.000 1.040 307 G CA -0.073 45.036 45.100 0.015 0.000 0.942 307 G HN 0.228 nan 8.290 nan 0.000 0.506 308 L N -0.014 121.212 121.223 0.005 0.000 2.479 308 L HA 0.631 4.971 4.340 0.000 0.000 0.249 308 L C 1.314 178.186 176.870 0.003 0.000 1.178 308 L CA -0.115 54.725 54.840 -0.000 0.000 0.811 308 L CB 1.081 43.135 42.059 -0.009 0.000 1.187 308 L HN 0.473 nan 8.230 nan 0.000 0.480 309 S N -1.717 113.988 115.700 0.007 0.000 2.608 309 S HA 0.195 4.665 4.470 0.000 0.000 0.291 309 S C 0.264 174.875 174.600 0.019 0.000 1.146 309 S CA -0.892 57.314 58.200 0.009 0.000 1.043 309 S CB 1.392 64.594 63.200 0.004 0.000 1.037 309 S HN 0.628 nan 8.310 nan 0.000 0.520 310 D N 1.573 121.983 120.400 0.017 0.000 2.390 310 D HA -0.079 4.562 4.640 0.000 0.000 0.235 310 D C 0.401 176.712 176.300 0.019 0.000 1.040 310 D CA 0.230 54.242 54.000 0.021 0.000 0.923 310 D CB -0.455 40.354 40.800 0.015 0.000 0.886 310 D HN 0.508 nan 8.370 nan 0.000 0.532 311 N N 0.445 119.154 118.700 0.016 0.000 2.325 311 N HA -0.070 4.670 4.740 0.000 0.000 0.182 311 N C 0.582 176.102 175.510 0.017 0.000 1.088 311 N CA 0.054 53.112 53.050 0.013 0.000 0.879 311 N CB 0.263 38.755 38.487 0.007 0.000 0.983 311 N HN 0.225 nan 8.380 nan 0.000 0.471 312 Q N 2.736 122.551 119.800 0.025 0.000 2.263 312 Q HA 0.167 4.507 4.340 0.000 0.000 0.270 312 Q C -2.498 173.526 176.000 0.039 0.000 1.104 312 Q CA -1.248 54.572 55.803 0.030 0.000 0.909 312 Q CB 0.586 29.348 28.738 0.040 0.000 1.214 312 Q HN -0.019 nan 8.270 nan 0.000 0.400 313 P HA 0.029 nan 4.420 nan 0.000 0.265 313 P C -1.098 176.227 177.300 0.040 0.000 1.187 313 P CA 0.397 63.513 63.100 0.027 0.000 0.766 313 P CB 0.498 32.206 31.700 0.014 0.000 0.820 314 L N 2.087 123.332 121.223 0.036 0.000 2.327 314 L HA 0.530 4.870 4.340 0.000 0.000 0.258 314 L C 0.031 176.910 176.870 0.016 0.000 1.024 314 L CA -0.939 53.920 54.840 0.031 0.000 0.825 314 L CB 1.926 44.003 42.059 0.031 0.000 1.386 314 L HN 0.188 nan 8.230 nan 0.000 0.417 315 N N 1.540 120.241 118.700 0.003 0.000 2.511 315 N HA 0.184 4.924 4.740 0.000 0.000 0.249 315 N C -1.210 174.303 175.510 0.006 0.000 0.971 315 N CA -0.395 52.666 53.050 0.018 0.000 0.938 315 N CB 0.973 39.489 38.487 0.047 0.000 1.131 315 N HN 0.402 nan 8.380 nan 0.000 0.505 316 Q N 3.243 123.053 119.800 0.017 0.000 2.322 316 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 316 Q C -0.203 175.821 176.000 0.040 0.000 0.960 316 Q CA -0.128 55.691 55.803 0.026 0.000 0.934 316 Q CB 1.421 30.174 28.738 0.026 0.000 1.200 316 Q HN 0.592 nan 8.270 nan 0.000 0.435 317 I N 1.417 122.021 120.570 0.057 0.000 2.569 317 I HA 0.437 4.607 4.170 0.000 0.000 0.296 317 I C -0.051 176.096 176.117 0.051 0.000 1.028 317 I CA -0.868 60.477 61.300 0.076 0.000 1.082 317 I CB 2.239 40.318 38.000 0.131 0.000 1.264 317 I HN 0.187 nan 8.210 nan 0.000 0.429 318 K N 5.647 126.074 120.400 0.045 0.000 2.292 318 K HA 0.644 4.964 4.320 0.000 0.000 0.257 318 K C -1.499 175.151 176.600 0.083 0.000 0.940 318 K CA -0.509 55.760 56.287 -0.029 0.000 0.811 318 K CB 1.694 34.167 32.500 -0.046 0.000 1.120 318 K HN 0.487 nan 8.250 nan 0.000 0.428 319 F N 0.911 120.845 119.950 -0.028 0.000 2.588 319 F HA 0.588 5.115 4.527 0.000 0.000 0.314 319 F C -0.811 175.038 175.800 0.082 0.000 1.069 319 F CA -1.335 56.682 58.000 0.029 0.000 0.931 319 F CB 0.995 40.050 39.000 0.091 0.000 1.260 319 F HN 0.389 nan 8.300 nan 0.000 0.465 320 R N 1.637 122.298 120.500 0.270 0.000 2.407 320 R HA 0.815 5.155 4.340 0.000 0.000 0.303 320 R C -1.995 174.602 176.300 0.494 0.000 0.981 320 R CA -0.859 55.360 56.100 0.198 0.000 0.905 320 R CB 1.762 31.993 30.300 -0.116 0.000 1.099 320 R HN 0.607 nan 8.270 nan 0.000 0.459 321 V N 2.997 123.215 119.914 0.507 0.000 2.409 321 V HA 0.795 4.916 4.120 0.000 0.000 0.291 321 V C 0.500 176.910 176.094 0.526 0.000 1.020 321 V CA 0.311 62.945 62.300 0.557 0.000 0.848 321 V CB 0.879 32.951 31.823 0.414 0.000 0.990 321 V HN 1.149 nan 8.190 nan 0.000 0.430 322 G N 4.815 113.898 108.800 0.471 0.000 2.332 322 G HA2 0.398 4.358 3.960 0.000 0.000 0.265 322 G HA3 0.398 4.358 3.960 0.000 0.000 0.265 322 G C -1.251 173.388 174.900 -0.435 0.000 1.329 322 G CA -0.373 44.691 45.100 -0.059 0.000 0.949 322 G HN 0.984 nan 8.290 nan 0.000 0.476 323 R N -0.390 119.444 120.500 -1.111 0.000 2.643 323 R HA 0.501 4.841 4.340 0.000 0.000 0.269 323 R C -1.254 174.554 176.300 -0.820 0.000 1.037 323 R CA -0.979 54.567 56.100 -0.924 0.000 0.894 323 R CB 0.918 30.439 30.300 -1.299 0.000 1.238 323 R HN 0.466 nan 8.270 nan 0.000 0.459 324 N N 2.201 120.701 118.700 -0.335 0.000 2.441 324 N HA -0.049 4.691 4.740 0.000 0.000 0.251 324 N C 0.597 175.986 175.510 -0.201 0.000 1.242 324 N CA 0.047 53.012 53.050 -0.141 0.000 0.898 324 N CB 1.201 39.704 38.487 0.026 0.000 1.100 324 N HN 0.696 nan 8.380 nan 0.000 0.443 325 K N 1.429 121.745 120.400 -0.141 0.000 2.127 325 K HA -0.149 4.172 4.320 0.000 0.000 0.208 325 K C -0.146 176.398 176.600 -0.094 0.000 1.047 325 K CA 1.491 57.706 56.287 -0.120 0.000 0.927 325 K CB 0.258 32.716 32.500 -0.070 0.000 0.716 325 K HN 0.447 nan 8.250 nan 0.000 0.450 326 R N -1.740 118.727 120.500 -0.055 0.000 2.533 326 R HA 0.261 4.602 4.340 0.000 0.000 0.288 326 R C -0.123 176.205 176.300 0.047 0.000 1.039 326 R CA -0.030 56.061 56.100 -0.014 0.000 0.909 326 R CB 1.835 32.125 30.300 -0.016 0.000 1.195 326 R HN 0.098 nan 8.270 nan 0.000 0.438 327 A N 2.899 125.786 122.820 0.112 0.000 2.014 327 A HA -0.073 4.247 4.320 0.000 0.000 0.218 327 A C -0.007 177.783 177.584 0.342 0.000 1.163 327 A CA 1.004 53.172 52.037 0.218 0.000 0.652 327 A CB 0.058 19.225 19.000 0.279 0.000 0.808 327 A HN 0.660 nan 8.150 nan 0.000 0.449 328 W N -0.125 121.240 121.300 0.109 0.000 2.756 328 W HA 0.554 5.214 4.660 0.000 0.000 0.333 328 W C -2.011 174.476 176.519 -0.053 0.000 1.025 328 W CA -1.644 55.697 57.345 -0.006 0.000 1.246 328 W CB 0.945 30.331 29.460 -0.123 0.000 1.358 328 W HN -0.083 nan 8.180 nan 0.000 0.444 329 V N 8.280 128.333 119.914 0.232 0.000 2.588 329 V HA 0.436 4.556 4.120 0.000 0.000 0.304 329 V C 0.350 176.367 176.094 -0.129 0.000 1.042 329 V CA -0.691 61.585 62.300 -0.039 0.000 0.877 329 V CB 1.394 33.176 31.823 -0.068 0.000 0.996 329 V HN 0.807 nan 8.190 nan 0.000 0.425 330 N N 3.569 122.054 118.700 -0.358 0.000 1.241 330 N HA -0.262 4.478 4.740 0.000 0.000 0.135 330 N C 0.713 175.826 175.510 -0.661 0.000 0.723 330 N CA 2.108 54.662 53.050 -0.826 0.000 0.950 330 N CB -0.772 36.933 38.487 -1.304 0.000 1.215 330 N HN 1.030 nan 8.380 nan 0.000 0.520 331 N N 0.597 118.830 118.700 -0.778 0.000 2.275 331 N HA 0.233 4.973 4.740 0.000 0.000 0.236 331 N C -0.526 174.900 175.510 -0.141 0.000 1.154 331 N CA -0.203 52.391 53.050 -0.760 0.000 0.866 331 N CB -0.333 37.774 38.487 -0.634 0.000 1.093 331 N HN 0.547 nan 8.380 nan 0.000 0.515 332 C N 0.812 120.066 119.300 -0.077 0.000 2.379 332 C HA 0.756 5.216 4.460 0.000 0.000 0.323 332 C C -0.696 174.267 174.990 -0.045 0.000 1.262 332 C CA -0.307 58.698 59.018 -0.022 0.000 1.581 332 C CB 0.425 28.138 27.740 -0.044 0.000 2.221 332 C HN 0.169 nan 8.230 nan 0.000 0.497 333 V N 6.242 126.044 119.914 -0.186 0.000 2.487 333 V HA 0.553 4.673 4.120 0.000 0.000 0.298 333 V C 0.120 176.175 176.094 -0.064 0.000 1.028 333 V CA -0.291 61.869 62.300 -0.234 0.000 0.860 333 V CB 1.855 33.314 31.823 -0.607 0.000 0.991 333 V HN 0.994 nan 8.190 nan 0.000 0.427 334 S N 5.722 121.449 115.700 0.045 0.000 2.480 334 S HA 0.791 5.261 4.470 0.000 0.000 0.286 334 S C -0.716 173.936 174.600 0.087 0.000 1.180 334 S CA -0.675 57.561 58.200 0.059 0.000 1.075 334 S CB 1.399 64.643 63.200 0.075 0.000 0.996 334 S HN 0.432 nan 8.310 nan 0.000 0.487 335 I N 2.433 123.034 120.570 0.052 0.000 2.498 335 I HA 0.730 4.901 4.170 0.000 0.000 0.290 335 I C 0.962 177.106 176.117 0.044 0.000 1.032 335 I CA 0.484 61.817 61.300 0.054 0.000 1.073 335 I CB 0.736 38.749 38.000 0.022 0.000 1.251 335 I HN 1.127 nan 8.210 nan 0.000 0.426 336 G N 5.681 114.523 108.800 0.069 0.000 2.481 336 G HA2 -0.211 3.749 3.960 0.000 0.000 0.230 336 G HA3 -0.211 3.749 3.960 0.000 0.000 0.230 336 G C 0.581 175.542 174.900 0.100 0.000 1.210 336 G CA -0.135 45.010 45.100 0.075 0.000 0.936 336 G HN 0.469 nan 8.290 nan 0.000 0.583 337 L N 1.823 123.070 121.223 0.041 0.000 2.275 337 L HA 0.014 4.354 4.340 0.000 0.000 0.215 337 L C 3.163 180.053 176.870 0.033 0.000 1.119 337 L CA 1.972 56.822 54.840 0.016 0.000 0.790 337 L CB -0.415 41.588 42.059 -0.093 0.000 0.919 337 L HN 0.764 nan 8.230 nan 0.000 0.443 338 S N -2.163 113.554 115.700 0.028 0.000 2.474 338 S HA -0.107 4.363 4.470 0.000 0.000 0.235 338 S C 1.554 176.205 174.600 0.084 0.000 0.997 338 S CA 0.990 59.208 58.200 0.029 0.000 0.949 338 S CB 0.022 63.232 63.200 0.016 0.000 0.766 338 S HN 0.414 nan 8.310 nan 0.000 0.517 339 S N 0.376 116.148 115.700 0.119 0.000 4.213 339 S HA 0.449 4.919 4.470 0.000 0.000 0.198 339 S C 0.330 175.064 174.600 0.223 0.000 0.970 339 S CA 0.070 58.354 58.200 0.139 0.000 1.707 339 S CB 0.299 63.553 63.200 0.089 0.000 0.685 339 S HN 0.880 nan 8.310 nan 0.000 0.736 340 C N 1.186 120.576 119.300 0.151 0.000 2.382 340 C HA 0.893 5.353 4.460 0.000 0.000 0.327 340 C C -0.612 174.686 174.990 0.514 0.000 1.250 340 C CA -1.179 57.925 59.018 0.144 0.000 1.707 340 C CB -0.407 27.083 27.740 -0.417 0.000 2.272 340 C HN 0.554 nan 8.230 nan 0.000 0.506 341 F N 2.510 122.730 119.950 0.450 0.000 2.593 341 F HA 0.752 5.279 4.527 0.000 0.000 0.320 341 F C -0.046 176.126 175.800 0.620 0.000 1.060 341 F CA -1.401 56.914 58.000 0.525 0.000 0.940 341 F CB 1.702 40.909 39.000 0.346 0.000 1.268 341 F HN 0.531 nan 8.300 nan 0.000 0.475 342 L N 1.218 122.277 121.223 -0.274 0.000 2.670 342 L HA 0.417 4.758 4.340 0.000 0.000 0.177 342 L C -0.772 175.936 176.870 -0.271 0.000 1.181 342 L CA 1.073 55.840 54.840 -0.122 0.000 0.856 342 L CB -0.423 41.577 42.059 -0.099 0.000 1.205 342 L HN 0.750 nan 8.230 nan 0.000 0.506 343 E N -2.933 116.799 120.200 -0.781 0.000 2.424 343 E HA 0.089 4.439 4.350 0.000 0.000 0.283 343 E C -2.583 173.911 176.600 -0.176 0.000 1.194 343 E CA -0.753 55.452 56.400 -0.325 0.000 0.938 343 E CB -0.224 29.675 29.700 0.332 0.000 1.158 343 E HN -0.127 nan 8.360 nan 0.000 0.429 344 P HA 0.008 nan 4.420 nan 0.000 0.239 344 P C 1.087 178.596 177.300 0.348 0.000 1.184 344 P CA 0.021 63.242 63.100 0.201 0.000 0.760 344 P CB 0.080 31.834 31.700 0.090 0.000 0.884 345 L N 0.416 121.872 121.223 0.389 0.000 2.129 345 L HA -0.137 4.203 4.340 0.000 0.000 0.212 345 L C 1.144 177.930 176.870 -0.140 0.000 1.087 345 L CA 2.062 56.894 54.840 -0.013 0.000 0.757 345 L CB -0.533 41.387 42.059 -0.232 0.000 0.896 345 L HN -0.051 nan 8.230 nan 0.000 0.434 346 E N -1.130 119.051 120.200 -0.032 0.000 2.968 346 E HA 0.210 4.560 4.350 0.000 0.000 0.202 346 E C -0.001 176.730 176.600 0.219 0.000 0.979 346 E CA 0.383 56.847 56.400 0.108 0.000 1.192 346 E CB 0.408 30.186 29.700 0.130 0.000 1.059 346 E HN 0.296 nan 8.360 nan 0.000 0.470 347 S N 0.595 116.376 115.700 0.135 0.000 3.711 347 S HA -0.163 4.307 4.470 0.000 0.000 0.374 347 S C 1.144 175.792 174.600 0.080 0.000 0.969 347 S CA 1.170 59.442 58.200 0.119 0.000 1.198 347 S CB -1.810 61.498 63.200 0.179 0.000 0.903 347 S HN 0.559 nan 8.310 nan 0.000 0.493 348 T N -2.698 111.821 114.554 -0.060 0.000 3.107 348 T HA 0.333 4.683 4.350 0.000 0.000 0.249 348 T C 1.796 176.102 174.700 -0.657 0.000 1.096 348 T CA 0.695 62.614 62.100 -0.300 0.000 1.012 348 T CB 0.265 68.901 68.868 -0.388 0.000 0.977 348 T HN 0.575 nan 8.240 nan 0.000 0.527 349 G N 2.285 110.937 108.800 -0.246 0.000 2.496 349 G HA2 0.020 3.980 3.960 0.000 0.000 0.214 349 G HA3 0.020 3.980 3.960 0.000 0.000 0.214 349 G C 1.326 176.208 174.900 -0.029 0.000 1.234 349 G CA 0.500 45.581 45.100 -0.031 0.000 0.807 349 G HN 0.514 nan 8.290 nan 0.000 0.543 350 I N -0.125 120.460 120.570 0.026 0.000 2.335 350 I HA -0.213 3.958 4.170 0.000 0.000 0.251 350 I C 2.467 178.442 176.117 -0.237 0.000 1.129 350 I CA 1.291 62.602 61.300 0.018 0.000 1.402 350 I CB -0.269 37.839 38.000 0.180 0.000 1.069 350 I HN 0.301 nan 8.210 nan 0.000 0.424 351 Y N 1.363 121.387 120.300 -0.461 0.000 2.165 351 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 351 Y C 2.166 177.700 175.900 -0.609 0.000 1.155 351 Y CA 1.517 59.052 58.100 -0.941 0.000 1.164 351 Y CB -0.467 37.698 38.460 -0.492 0.000 0.978 351 Y HN 0.006 nan 8.280 nan 0.000 0.513 352 F N 0.132 119.798 119.950 -0.473 0.000 2.161 352 F HA -0.209 4.318 4.527 0.000 0.000 0.300 352 F C 2.268 177.843 175.800 -0.376 0.000 1.089 352 F CA 0.973 58.718 58.000 -0.425 0.000 1.282 352 F CB -1.329 37.636 39.000 -0.058 0.000 1.010 352 F HN 0.124 nan 8.300 nan 0.000 0.485 353 I N -0.525 119.962 120.570 -0.139 0.000 2.090 353 I HA -0.362 3.808 4.170 0.000 0.000 0.236 353 I C 2.598 178.596 176.117 -0.198 0.000 1.064 353 I CA 1.952 63.175 61.300 -0.128 0.000 1.324 353 I CB -0.918 37.015 38.000 -0.111 0.000 1.044 353 I HN 0.180 nan 8.210 nan 0.000 0.399 354 Y N 0.637 120.812 120.300 -0.210 0.000 2.373 354 Y HA 0.188 4.738 4.550 0.000 0.000 0.293 354 Y C 2.374 178.157 175.900 -0.195 0.000 1.129 354 Y CA 0.356 58.314 58.100 -0.237 0.000 1.226 354 Y CB -1.339 37.006 38.460 -0.192 0.000 1.000 354 Y HN 0.037 nan 8.280 nan 0.000 0.549 355 A N 1.656 124.261 122.820 -0.358 0.000 1.898 355 A HA -0.001 4.320 4.320 0.000 0.000 0.216 355 A C 2.522 180.107 177.584 0.002 0.000 1.181 355 A CA 1.885 53.825 52.037 -0.163 0.000 0.620 355 A CB -1.378 17.306 19.000 -0.527 0.000 0.819 355 A HN 0.614 nan 8.150 nan 0.000 0.442 356 A N -0.326 122.450 122.820 -0.074 0.000 1.940 356 A HA -0.075 4.245 4.320 0.000 0.000 0.219 356 A C 2.158 179.827 177.584 0.141 0.000 1.176 356 A CA 1.596 53.659 52.037 0.042 0.000 0.631 356 A CB -0.561 18.471 19.000 0.053 0.000 0.814 356 A HN 0.484 nan 8.150 nan 0.000 0.446 357 L N -2.490 118.702 121.223 -0.052 0.000 2.109 357 L HA -0.125 4.216 4.340 0.000 0.000 0.207 357 L C 2.526 179.242 176.870 -0.255 0.000 1.086 357 L CA 1.466 56.172 54.840 -0.223 0.000 0.760 357 L CB -0.639 41.085 42.059 -0.559 0.000 0.910 357 L HN 0.584 nan 8.230 nan 0.000 0.437 358 Y N 0.950 121.024 120.300 -0.376 0.000 2.081 358 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 358 Y C 2.781 178.701 175.900 0.032 0.000 1.163 358 Y CA 1.723 59.744 58.100 -0.131 0.000 1.135 358 Y CB -0.083 38.332 38.460 -0.075 0.000 0.970 358 Y HN 0.150 nan 8.280 nan 0.000 0.498 359 Q N -0.081 119.836 119.800 0.194 0.000 2.124 359 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 359 Q C 2.326 178.667 176.000 0.569 0.000 0.977 359 Q CA 1.498 57.481 55.803 0.301 0.000 0.850 359 Q CB -0.846 28.009 28.738 0.195 0.000 0.901 359 Q HN 0.562 nan 8.270 nan 0.000 0.429 360 L N 0.062 121.586 121.223 0.500 0.000 2.017 360 L HA -0.115 4.225 4.340 0.000 0.000 0.208 360 L C 2.134 179.146 176.870 0.238 0.000 1.073 360 L CA 1.451 56.447 54.840 0.261 0.000 0.745 360 L CB -0.667 41.416 42.059 0.039 0.000 0.894 360 L HN -0.049 nan 8.230 nan 0.000 0.432 361 V N -0.253 119.755 119.914 0.157 0.000 2.427 361 V HA -0.186 3.934 4.120 0.000 0.000 0.248 361 V C 2.636 178.739 176.094 0.014 0.000 1.051 361 V CA 1.343 63.699 62.300 0.092 0.000 1.048 361 V CB -0.753 31.096 31.823 0.045 0.000 0.666 361 V HN 0.387 nan 8.190 nan 0.000 0.456 362 K N -0.069 120.258 120.400 -0.122 0.000 2.209 362 K HA -0.119 4.201 4.320 0.000 0.000 0.204 362 K C 1.162 177.579 176.600 -0.305 0.000 1.048 362 K CA 1.283 57.396 56.287 -0.290 0.000 0.940 362 K CB -0.371 31.830 32.500 -0.499 0.000 0.729 362 K HN 0.633 nan 8.250 nan 0.000 0.451 363 H N -1.614 117.552 119.070 0.160 0.000 2.472 363 H HA 0.170 4.726 4.556 0.000 0.000 0.287 363 H C -0.736 174.743 175.328 0.251 0.000 1.112 363 H CA -0.624 55.567 56.048 0.239 0.000 1.021 363 H CB -0.398 29.600 29.762 0.393 0.000 1.635 363 H HN -0.077 nan 8.280 nan 0.000 0.559 364 F N 4.231 124.238 119.950 0.094 0.000 2.538 364 F HA 0.216 4.743 4.527 0.000 0.000 0.371 364 F C -1.952 173.866 175.800 0.030 0.000 1.087 364 F CA -2.326 55.684 58.000 0.016 0.000 1.250 364 F CB 0.699 39.675 39.000 -0.039 0.000 1.110 364 F HN 0.128 nan 8.300 nan 0.000 0.570 365 P HA 0.310 nan 4.420 nan 0.000 0.284 365 P C -1.646 175.352 177.300 -0.503 0.000 1.287 365 P CA -0.502 62.352 63.100 -0.410 0.000 0.824 365 P CB 1.611 33.044 31.700 -0.444 0.000 1.180 366 D N -2.448 117.717 120.400 -0.391 0.000 2.616 366 D HA 0.228 4.868 4.640 0.000 0.000 0.260 366 D C 1.054 177.054 176.300 -0.499 0.000 1.158 366 D CA -0.377 53.432 54.000 -0.318 0.000 1.085 366 D CB -0.698 40.019 40.800 -0.139 0.000 1.222 366 D HN 0.338 nan 8.370 nan 0.000 0.626 367 T N -3.408 110.986 114.554 -0.266 0.000 3.035 367 T HA -0.103 4.248 4.350 0.000 0.000 0.268 367 T C 1.721 176.422 174.700 0.002 0.000 1.109 367 T CA 1.023 63.029 62.100 -0.157 0.000 1.119 367 T CB -0.761 68.105 68.868 -0.003 0.000 0.900 367 T HN 0.422 nan 8.240 nan 0.000 0.503 368 S N 1.059 116.735 115.700 -0.040 0.000 2.474 368 S HA 0.009 4.479 4.470 0.000 0.000 0.235 368 S C 0.673 175.389 174.600 0.194 0.000 0.997 368 S CA -0.204 58.030 58.200 0.057 0.000 0.949 368 S CB -1.270 61.939 63.200 0.016 0.000 0.766 368 S HN 0.489 nan 8.310 nan 0.000 0.517 369 F N 1.680 121.673 119.950 0.072 0.000 2.797 369 F HA -0.126 4.402 4.527 0.000 0.000 0.273 369 F C 0.216 176.048 175.800 0.052 0.000 1.020 369 F CA 0.440 58.512 58.000 0.119 0.000 0.961 369 F CB -2.151 36.998 39.000 0.247 0.000 1.020 369 F HN 0.258 nan 8.300 nan 0.000 0.840 370 D N 3.043 123.502 120.400 0.098 0.000 2.536 370 D HA -0.027 4.614 4.640 0.000 0.000 0.260 370 D C -0.911 175.386 176.300 -0.005 0.000 1.270 370 D CA -1.147 52.879 54.000 0.043 0.000 0.934 370 D CB 0.816 41.625 40.800 0.014 0.000 1.129 370 D HN 0.123 nan 8.370 nan 0.000 0.533 371 P HA -0.090 nan 4.420 nan 0.000 0.230 371 P C 1.029 178.253 177.300 -0.127 0.000 1.158 371 P CA 0.581 63.617 63.100 -0.107 0.000 0.769 371 P CB 0.301 31.965 31.700 -0.060 0.000 0.807 372 R N -0.516 119.944 120.500 -0.066 0.000 2.148 372 R HA 0.037 4.377 4.340 0.000 0.000 0.227 372 R C 2.375 178.649 176.300 -0.044 0.000 1.103 372 R CA 0.836 56.910 56.100 -0.044 0.000 0.983 372 R CB -0.576 29.720 30.300 -0.007 0.000 0.874 372 R HN 0.282 nan 8.270 nan 0.000 0.451 373 L N 0.058 121.241 121.223 -0.067 0.000 2.049 373 L HA -0.106 4.234 4.340 0.000 0.000 0.203 373 L C 2.695 179.406 176.870 -0.264 0.000 1.074 373 L CA 1.260 56.092 54.840 -0.014 0.000 0.749 373 L CB -0.854 41.254 42.059 0.082 0.000 0.907 373 L HN 0.230 nan 8.230 nan 0.000 0.439 374 S N 0.194 115.424 115.700 -0.783 0.000 2.368 374 S HA -0.283 4.187 4.470 0.000 0.000 0.226 374 S C 1.627 175.950 174.600 -0.462 0.000 1.044 374 S CA 1.871 59.330 58.200 -1.236 0.000 1.062 374 S CB -0.731 61.633 63.200 -1.393 0.000 0.931 374 S HN 0.382 nan 8.310 nan 0.000 0.440 375 D N 2.626 122.857 120.400 -0.282 0.000 2.092 375 D HA -0.045 4.595 4.640 0.000 0.000 0.193 375 D C 2.470 178.713 176.300 -0.095 0.000 0.994 375 D CA 1.646 55.561 54.000 -0.142 0.000 0.828 375 D CB -1.058 39.684 40.800 -0.096 0.000 0.963 375 D HN 0.593 nan 8.370 nan 0.000 0.450 376 A N 0.659 123.430 122.820 -0.082 0.000 1.892 376 A HA -0.230 4.090 4.320 0.000 0.000 0.218 376 A C 2.182 179.623 177.584 -0.238 0.000 1.188 376 A CA 1.617 53.607 52.037 -0.078 0.000 0.631 376 A CB -1.157 17.881 19.000 0.064 0.000 0.822 376 A HN 0.288 nan 8.150 nan 0.000 0.447 377 F N 1.314 120.969 119.950 -0.493 0.000 2.051 377 F HA -0.225 4.302 4.527 0.000 0.000 0.296 377 F C 2.083 177.798 175.800 -0.141 0.000 1.122 377 F CA 2.172 59.915 58.000 -0.428 0.000 1.201 377 F CB -0.369 38.612 39.000 -0.031 0.000 0.978 377 F HN 0.213 nan 8.300 nan 0.000 0.472 378 N N 0.952 119.699 118.700 0.079 0.000 2.091 378 N HA -0.246 4.494 4.740 0.000 0.000 0.193 378 N C 1.907 177.355 175.510 -0.102 0.000 1.021 378 N CA 1.711 54.755 53.050 -0.010 0.000 0.862 378 N CB -0.924 37.578 38.487 0.026 0.000 1.018 378 N HN 0.491 nan 8.380 nan 0.000 0.429 379 A N 1.201 123.971 122.820 -0.085 0.000 1.969 379 A HA -0.100 4.220 4.320 0.000 0.000 0.218 379 A C 2.051 179.622 177.584 -0.021 0.000 1.169 379 A CA 1.098 53.112 52.037 -0.039 0.000 0.635 379 A CB -0.156 18.832 19.000 -0.020 0.000 0.810 379 A HN 0.202 nan 8.150 nan 0.000 0.445 380 E N 0.157 120.302 120.200 -0.092 0.000 2.046 380 E HA -0.114 4.236 4.350 0.000 0.000 0.190 380 E C 2.070 178.677 176.600 0.013 0.000 0.982 380 E CA 0.833 57.236 56.400 0.005 0.000 0.800 380 E CB -0.406 29.272 29.700 -0.038 0.000 0.756 380 E HN 0.551 nan 8.360 nan 0.000 0.449 381 I N 1.346 121.782 120.570 -0.224 0.000 2.091 381 I HA -0.247 3.923 4.170 0.000 0.000 0.239 381 I C 2.639 178.702 176.117 -0.090 0.000 1.061 381 I CA 1.034 62.196 61.300 -0.230 0.000 1.317 381 I CB -1.418 36.358 38.000 -0.373 0.000 1.031 381 I HN -0.059 nan 8.210 nan 0.000 0.401 382 V N 0.702 120.583 119.914 -0.056 0.000 2.317 382 V HA -0.333 3.787 4.120 0.000 0.000 0.251 382 V C 2.655 178.833 176.094 0.140 0.000 1.065 382 V CA 2.281 64.598 62.300 0.029 0.000 1.049 382 V CB -1.073 30.758 31.823 0.013 0.000 0.651 382 V HN 0.517 nan 8.190 nan 0.000 0.450 383 H N -0.707 118.389 119.070 0.043 0.000 2.395 383 H HA -0.084 4.472 4.556 0.000 0.000 0.299 383 H C 2.282 177.633 175.328 0.038 0.000 1.070 383 H CA 2.020 58.108 56.048 0.068 0.000 1.356 383 H CB 0.112 29.931 29.762 0.096 0.000 1.401 383 H HN 0.440 nan 8.280 nan 0.000 0.524 384 M N -0.135 119.536 119.600 0.118 0.000 2.099 384 M HA -0.168 4.312 4.480 0.000 0.000 0.262 384 M C 2.160 178.458 176.300 -0.003 0.000 1.067 384 M CA 1.683 56.948 55.300 -0.058 0.000 1.124 384 M CB -0.551 31.954 32.600 -0.159 0.000 1.353 384 M HN 0.204 nan 8.290 nan 0.000 0.410 385 F N 1.639 121.441 119.950 -0.246 0.000 2.102 385 F HA -0.225 4.302 4.527 0.000 0.000 0.298 385 F C 1.607 177.364 175.800 -0.072 0.000 1.105 385 F CA 2.174 59.980 58.000 -0.322 0.000 1.239 385 F CB -0.576 38.153 39.000 -0.451 0.000 0.991 385 F HN 0.226 nan 8.300 nan 0.000 0.474 386 D N 0.542 120.919 120.400 -0.039 0.000 2.104 386 D HA -0.225 4.415 4.640 0.000 0.000 0.194 386 D C 2.064 178.297 176.300 -0.111 0.000 0.994 386 D CA 1.666 55.594 54.000 -0.121 0.000 0.830 386 D CB -0.680 40.118 40.800 -0.002 0.000 0.959 386 D HN 0.414 nan 8.370 nan 0.000 0.452 387 D N -0.392 119.976 120.400 -0.054 0.000 2.104 387 D HA -0.145 4.495 4.640 0.000 0.000 0.194 387 D C 2.137 178.596 176.300 0.266 0.000 0.994 387 D CA 0.836 54.895 54.000 0.099 0.000 0.830 387 D CB -0.003 40.864 40.800 0.111 0.000 0.959 387 D HN 0.200 nan 8.370 nan 0.000 0.452 388 C N 0.665 120.137 119.300 0.286 0.000 2.413 388 C HA -0.114 4.346 4.460 0.000 0.000 0.276 388 C C 2.736 177.790 174.990 0.107 0.000 1.248 388 C CA 0.381 59.639 59.018 0.401 0.000 1.742 388 C CB -1.004 27.057 27.740 0.535 0.000 2.017 388 C HN 0.371 nan 8.230 nan 0.000 0.481 389 R N 0.815 121.230 120.500 -0.141 0.000 2.073 389 R HA -0.135 4.205 4.340 0.000 0.000 0.234 389 R C 1.743 178.044 176.300 0.002 0.000 1.134 389 R CA 2.049 58.032 56.100 -0.195 0.000 0.952 389 R CB -0.521 29.491 30.300 -0.480 0.000 0.850 389 R HN 0.461 nan 8.270 nan 0.000 0.433 390 D N 0.186 120.632 120.400 0.076 0.000 2.177 390 D HA -0.251 4.389 4.640 0.000 0.000 0.189 390 D C 1.536 177.951 176.300 0.193 0.000 1.002 390 D CA 1.691 55.813 54.000 0.203 0.000 0.845 390 D CB -0.590 40.370 40.800 0.266 0.000 0.960 390 D HN 0.195 nan 8.370 nan 0.000 0.447 391 F N 1.045 120.944 119.950 -0.085 0.000 2.095 391 F HA -0.213 4.314 4.527 0.000 0.000 0.298 391 F C 2.293 177.864 175.800 -0.382 0.000 1.104 391 F CA 1.062 58.782 58.000 -0.466 0.000 1.232 391 F CB -0.440 37.865 39.000 -1.157 0.000 0.987 391 F HN -0.165 nan 8.300 nan 0.000 0.475 392 V N 0.340 120.013 119.914 -0.402 0.000 2.295 392 V HA -0.349 3.772 4.120 0.000 0.000 0.246 392 V C 2.444 178.432 176.094 -0.176 0.000 1.049 392 V CA 2.302 64.305 62.300 -0.496 0.000 1.024 392 V CB -0.874 30.822 31.823 -0.211 0.000 0.648 392 V HN 0.443 nan 8.190 nan 0.000 0.447 393 Q N -0.268 119.560 119.800 0.046 0.000 2.135 393 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 393 Q C 2.209 178.331 176.000 0.204 0.000 0.981 393 Q CA 1.928 57.889 55.803 0.265 0.000 0.856 393 Q CB -0.315 28.624 28.738 0.336 0.000 0.902 393 Q HN 0.666 nan 8.270 nan 0.000 0.425 394 A N -0.215 122.586 122.820 -0.032 0.000 2.076 394 A HA -0.204 4.116 4.320 0.000 0.000 0.220 394 A C 1.283 178.543 177.584 -0.539 0.000 1.160 394 A CA 1.605 53.388 52.037 -0.423 0.000 0.653 394 A CB -0.683 18.157 19.000 -0.266 0.000 0.801 394 A HN 0.484 nan 8.150 nan 0.000 0.455 395 H N -2.937 115.747 119.070 -0.643 0.000 2.546 395 H HA 0.033 4.589 4.556 0.000 0.000 0.277 395 H C 1.120 176.220 175.328 -0.379 0.000 1.004 395 H CA 1.277 56.884 56.048 -0.736 0.000 1.231 395 H CB -0.155 28.999 29.762 -1.014 0.000 1.382 395 H HN 0.675 nan 8.280 nan 0.000 0.580 396 Y N -1.290 119.032 120.300 0.036 0.000 2.559 396 Y HA 0.035 4.585 4.550 0.000 0.000 0.279 396 Y C 1.448 177.440 175.900 0.154 0.000 1.117 396 Y CA 0.084 58.324 58.100 0.234 0.000 1.263 396 Y CB 0.013 38.598 38.460 0.208 0.000 1.230 396 Y HN 0.200 nan 8.280 nan 0.000 0.528 397 F N -1.350 118.741 119.950 0.234 0.000 2.765 397 F HA 0.253 4.780 4.527 0.000 0.000 0.302 397 F C 1.391 177.220 175.800 0.049 0.000 1.111 397 F CA 0.544 58.610 58.000 0.110 0.000 1.359 397 F CB -1.204 37.838 39.000 0.070 0.000 1.097 397 F HN -0.118 nan 8.300 nan 0.000 0.577 398 T N -3.130 111.297 114.554 -0.213 0.000 3.086 398 T HA 0.081 4.431 4.350 0.000 0.000 0.250 398 T C 0.890 175.549 174.700 -0.068 0.000 1.074 398 T CA 0.314 62.322 62.100 -0.155 0.000 0.988 398 T CB -0.794 67.902 68.868 -0.286 0.000 0.988 398 T HN 0.249 nan 8.240 nan 0.000 0.530 399 T N 1.131 115.692 114.554 0.012 0.000 2.926 399 T HA 0.179 4.529 4.350 0.000 0.000 0.307 399 T C 1.187 175.878 174.700 -0.015 0.000 1.059 399 T CA -0.131 61.982 62.100 0.022 0.000 1.122 399 T CB 0.604 69.556 68.868 0.139 0.000 0.972 399 T HN 0.200 nan 8.240 nan 0.000 0.545 400 S N 2.989 118.656 115.700 -0.056 0.000 2.503 400 S HA 0.174 4.644 4.470 0.000 0.000 0.217 400 S C 0.846 175.414 174.600 -0.054 0.000 0.999 400 S CA -0.085 58.086 58.200 -0.049 0.000 0.914 400 S CB 0.062 63.229 63.200 -0.055 0.000 0.782 400 S HN 0.630 nan 8.310 nan 0.000 0.520 401 R N 2.379 122.805 120.500 -0.124 0.000 2.583 401 R HA 0.016 4.357 4.340 0.000 0.000 0.274 401 R C -0.113 176.201 176.300 0.023 0.000 0.998 401 R CA 0.840 56.846 56.100 -0.158 0.000 1.081 401 R CB 0.038 30.025 30.300 -0.522 0.000 0.940 401 R HN 0.322 nan 8.270 nan 0.000 0.413 402 D N -0.300 120.133 120.400 0.056 0.000 2.602 402 D HA -0.053 4.587 4.640 0.000 0.000 0.265 402 D C 0.068 176.449 176.300 0.135 0.000 1.454 402 D CA -0.261 53.816 54.000 0.128 0.000 0.795 402 D CB 0.161 41.024 40.800 0.106 0.000 1.140 402 D HN 0.525 nan 8.370 nan 0.000 0.486 403 D N 0.403 120.881 120.400 0.129 0.000 2.355 403 D HA -0.024 4.616 4.640 0.000 0.000 0.218 403 D C 0.467 176.873 176.300 0.176 0.000 1.004 403 D CA 0.513 54.585 54.000 0.120 0.000 0.880 403 D CB -0.066 40.776 40.800 0.069 0.000 0.911 403 D HN 0.317 nan 8.370 nan 0.000 0.528 404 T N -4.279 110.435 114.554 0.266 0.000 2.896 404 T HA 0.404 4.754 4.350 0.000 0.000 0.297 404 T C -2.505 172.310 174.700 0.192 0.000 1.108 404 T CA -1.672 60.574 62.100 0.243 0.000 1.004 404 T CB 2.457 71.500 68.868 0.291 0.000 1.159 404 T HN -0.431 nan 8.240 nan 0.000 0.499 405 P HA -0.020 nan 4.420 nan 0.000 0.217 405 P C 1.108 178.254 177.300 -0.256 0.000 1.148 405 P CA 0.723 63.907 63.100 0.141 0.000 0.828 405 P CB -0.091 31.842 31.700 0.389 0.000 0.783 406 F N -1.667 117.836 119.950 -0.746 0.000 2.163 406 F HA -0.064 4.463 4.527 0.000 0.000 0.297 406 F C 1.768 177.105 175.800 -0.772 0.000 1.094 406 F CA 1.086 58.260 58.000 -1.377 0.000 1.290 406 F CB -0.659 37.697 39.000 -1.073 0.000 1.017 406 F HN -0.157 nan 8.300 nan 0.000 0.483 407 W N 0.610 121.867 121.300 -0.072 0.000 2.436 407 W HA -0.035 4.625 4.660 0.000 0.000 0.284 407 W C 2.191 178.653 176.519 -0.096 0.000 1.225 407 W CA 0.659 57.962 57.345 -0.070 0.000 1.271 407 W CB -0.495 28.999 29.460 0.057 0.000 1.114 407 W HN -0.007 nan 8.180 nan 0.000 0.559 408 L N 0.073 121.377 121.223 0.136 0.000 2.012 408 L HA -0.248 4.092 4.340 0.000 0.000 0.210 408 L C 2.660 179.596 176.870 0.110 0.000 1.073 408 L CA 1.474 56.410 54.840 0.161 0.000 0.748 408 L CB -1.224 40.946 42.059 0.184 0.000 0.891 408 L HN 0.029 nan 8.230 nan 0.000 0.431 409 A N -0.069 122.714 122.820 -0.062 0.000 1.898 409 A HA -0.191 4.129 4.320 0.000 0.000 0.216 409 A C 2.075 179.601 177.584 -0.096 0.000 1.181 409 A CA 1.636 53.646 52.037 -0.044 0.000 0.620 409 A CB -0.554 18.418 19.000 -0.047 0.000 0.819 409 A HN 0.434 nan 8.150 nan 0.000 0.442 410 N N -0.342 118.211 118.700 -0.244 0.000 2.069 410 N HA -0.179 4.561 4.740 0.000 0.000 0.191 410 N C 1.877 177.412 175.510 0.042 0.000 1.031 410 N CA 1.490 54.469 53.050 -0.120 0.000 0.852 410 N CB -0.390 38.029 38.487 -0.113 0.000 1.018 410 N HN 0.542 nan 8.380 nan 0.000 0.423 411 R N -0.371 120.127 120.500 -0.002 0.000 2.152 411 R HA -0.095 4.245 4.340 0.000 0.000 0.232 411 R C 0.938 177.061 176.300 -0.295 0.000 1.117 411 R CA 1.498 57.504 56.100 -0.157 0.000 0.981 411 R CB 0.080 30.190 30.300 -0.316 0.000 0.870 411 R HN 0.462 nan 8.270 nan 0.000 0.451 412 H N -2.988 116.109 119.070 0.045 0.000 3.067 412 H HA 0.153 4.709 4.556 0.000 0.000 0.241 412 H C 0.424 175.746 175.328 -0.010 0.000 0.961 412 H CA 0.018 56.077 56.048 0.019 0.000 1.123 412 H CB 0.897 30.674 29.762 0.024 0.000 1.448 412 H HN 0.067 nan 8.280 nan 0.000 0.457 413 D N 0.306 120.767 120.400 0.102 0.000 2.398 413 D HA 0.120 4.760 4.640 0.000 0.000 0.210 413 D C 0.085 176.373 176.300 -0.020 0.000 1.094 413 D CA 0.118 54.144 54.000 0.044 0.000 0.839 413 D CB 0.792 41.627 40.800 0.058 0.000 0.963 413 D HN 0.239 nan 8.370 nan 0.000 0.506 414 L N 0.949 122.149 121.223 -0.038 0.000 2.417 414 L HA 0.275 4.615 4.340 0.000 0.000 0.268 414 L C 0.911 177.681 176.870 -0.167 0.000 1.158 414 L CA -0.399 54.391 54.840 -0.084 0.000 0.819 414 L CB 0.937 42.978 42.059 -0.029 0.000 1.112 414 L HN -0.229 nan 8.230 nan 0.000 0.458 415 R N 2.325 122.661 120.500 -0.272 0.000 2.254 415 R HA 0.493 4.833 4.340 0.000 0.000 0.318 415 R C -1.456 174.561 176.300 -0.472 0.000 1.031 415 R CA -0.698 55.151 56.100 -0.419 0.000 0.905 415 R CB 0.797 30.735 30.300 -0.603 0.000 1.050 415 R HN 0.345 nan 8.270 nan 0.000 0.456 416 L N 3.492 124.532 121.223 -0.306 0.000 2.341 416 L HA 0.303 4.644 4.340 0.000 0.000 0.278 416 L C -0.007 176.827 176.870 -0.060 0.000 1.005 416 L CA -0.073 54.662 54.840 -0.176 0.000 0.818 416 L CB 1.844 43.716 42.059 -0.312 0.000 1.259 416 L HN 0.844 nan 8.230 nan 0.000 0.418 417 S N 1.036 116.810 115.700 0.123 0.000 2.572 417 S HA 0.045 4.515 4.470 0.000 0.000 0.267 417 S C 0.658 175.295 174.600 0.061 0.000 1.361 417 S CA -0.250 58.040 58.200 0.151 0.000 1.009 417 S CB 0.463 63.785 63.200 0.203 0.000 0.888 417 S HN 0.634 nan 8.310 nan 0.000 0.553 418 D N 1.187 121.622 120.400 0.058 0.000 2.269 418 D HA 0.056 4.696 4.640 0.000 0.000 0.208 418 D C 2.009 178.336 176.300 0.044 0.000 0.963 418 D CA 1.269 55.289 54.000 0.034 0.000 0.864 418 D CB -0.409 40.411 40.800 0.033 0.000 0.936 418 D HN 0.698 nan 8.370 nan 0.000 0.505 419 A N 0.661 123.520 122.820 0.065 0.000 1.970 419 A HA -0.063 4.257 4.320 0.000 0.000 0.216 419 A C 2.115 179.748 177.584 0.081 0.000 1.170 419 A CA 0.430 52.508 52.037 0.069 0.000 0.645 419 A CB -0.230 18.813 19.000 0.072 0.000 0.816 419 A HN 0.168 nan 8.150 nan 0.000 0.447 420 I N -0.437 120.199 120.570 0.111 0.000 2.406 420 I HA -0.075 4.095 4.170 0.000 0.000 0.249 420 I C 2.034 178.232 176.117 0.135 0.000 1.122 420 I CA 1.434 62.834 61.300 0.167 0.000 1.431 420 I CB -0.246 37.920 38.000 0.278 0.000 1.087 420 I HN 0.193 nan 8.210 nan 0.000 0.424 421 K N 0.206 120.635 120.400 0.048 0.000 2.032 421 K HA -0.262 4.058 4.320 0.000 0.000 0.209 421 K C 2.170 178.787 176.600 0.029 0.000 1.048 421 K CA 2.022 58.312 56.287 0.004 0.000 0.927 421 K CB -0.264 32.213 32.500 -0.038 0.000 0.712 421 K HN 0.426 nan 8.250 nan 0.000 0.441 422 E N 0.918 121.136 120.200 0.032 0.000 2.077 422 E HA -0.199 4.151 4.350 0.000 0.000 0.193 422 E C 1.748 178.368 176.600 0.034 0.000 0.989 422 E CA 1.210 57.629 56.400 0.030 0.000 0.800 422 E CB 0.220 29.938 29.700 0.031 0.000 0.746 422 E HN 0.175 nan 8.360 nan 0.000 0.452 423 K N 0.150 120.567 120.400 0.028 0.000 2.032 423 K HA -0.146 4.174 4.320 0.000 0.000 0.209 423 K C 2.221 178.848 176.600 0.045 0.000 1.048 423 K CA 1.363 57.645 56.287 -0.008 0.000 0.927 423 K CB -0.263 32.159 32.500 -0.131 0.000 0.712 423 K HN 0.076 nan 8.250 nan 0.000 0.441 424 V N 2.032 121.995 119.914 0.081 0.000 2.287 424 V HA -0.305 3.816 4.120 0.000 0.000 0.248 424 V C 2.687 178.801 176.094 0.034 0.000 1.053 424 V CA 2.144 64.469 62.300 0.043 0.000 1.027 424 V CB -0.542 31.351 31.823 0.116 0.000 0.646 424 V HN 0.475 nan 8.190 nan 0.000 0.447 425 Q N -0.165 119.655 119.800 0.034 0.000 2.124 425 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 425 Q C 2.351 178.370 176.000 0.032 0.000 0.977 425 Q CA 1.777 57.593 55.803 0.021 0.000 0.850 425 Q CB -0.186 28.559 28.738 0.012 0.000 0.901 425 Q HN 0.539 nan 8.270 nan 0.000 0.429 426 R N -0.722 119.810 120.500 0.054 0.000 2.092 426 R HA -0.150 4.190 4.340 0.000 0.000 0.231 426 R C 2.181 178.539 176.300 0.096 0.000 1.119 426 R CA 1.483 57.622 56.100 0.066 0.000 0.970 426 R CB -0.322 30.021 30.300 0.071 0.000 0.864 426 R HN 0.425 nan 8.270 nan 0.000 0.440 427 Y N 1.533 121.821 120.300 -0.020 0.000 2.242 427 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 427 Y C 1.831 177.670 175.900 -0.102 0.000 1.137 427 Y CA 1.487 59.561 58.100 -0.043 0.000 1.181 427 Y CB 0.138 38.542 38.460 -0.094 0.000 0.989 427 Y HN -0.147 nan 8.280 nan 0.000 0.527 428 K N -0.109 120.282 120.400 -0.016 0.000 2.097 428 K HA -0.086 4.234 4.320 0.000 0.000 0.205 428 K C 2.245 178.774 176.600 -0.118 0.000 1.050 428 K CA 0.932 57.155 56.287 -0.107 0.000 0.938 428 K CB -0.274 32.196 32.500 -0.050 0.000 0.718 428 K HN 0.393 nan 8.250 nan 0.000 0.442 429 A N 0.212 122.995 122.820 -0.062 0.000 2.067 429 A HA 0.014 4.334 4.320 0.000 0.000 0.219 429 A C 1.524 179.074 177.584 -0.056 0.000 1.158 429 A CA 1.544 53.554 52.037 -0.046 0.000 0.661 429 A CB -0.324 18.668 19.000 -0.013 0.000 0.801 429 A HN 0.466 nan 8.150 nan 0.000 0.452 430 G N -2.262 106.489 108.800 -0.082 0.000 2.175 430 G HA2 -0.132 3.828 3.960 0.000 0.000 0.182 430 G HA3 -0.132 3.828 3.960 0.000 0.000 0.182 430 G C -0.022 174.949 174.900 0.117 0.000 1.003 430 G CA -0.064 45.003 45.100 -0.055 0.000 0.666 430 G HN 0.391 nan 8.290 nan 0.000 0.506 431 L N 2.697 123.993 121.223 0.122 0.000 2.380 431 L HA 0.423 4.763 4.340 0.000 0.000 0.273 431 L C -1.250 175.807 176.870 0.312 0.000 1.138 431 L CA -2.015 52.925 54.840 0.167 0.000 0.832 431 L CB 0.511 42.623 42.059 0.090 0.000 1.124 431 L HN -0.035 nan 8.230 nan 0.000 0.454 432 P HA 0.060 nan 4.420 nan 0.000 0.268 432 P C -0.158 177.274 177.300 0.220 0.000 1.208 432 P CA -0.067 63.152 63.100 0.198 0.000 0.777 432 P CB 1.004 32.592 31.700 -0.188 0.000 0.875 433 L N 0.991 122.385 121.223 0.284 0.000 2.928 433 L HA 0.217 4.557 4.340 0.000 0.000 0.162 433 L C 1.059 178.016 176.870 0.146 0.000 1.540 433 L CA -0.300 54.651 54.840 0.184 0.000 1.836 433 L CB -0.727 41.428 42.059 0.161 0.000 2.626 433 L HN 0.275 nan 8.230 nan 0.000 0.549 434 T N 0.611 115.251 114.554 0.142 0.000 2.814 434 T HA 0.271 4.621 4.350 0.000 0.000 0.297 434 T C 0.098 174.871 174.700 0.122 0.000 0.956 434 T CA -0.403 61.771 62.100 0.123 0.000 1.123 434 T CB 0.531 69.476 68.868 0.127 0.000 0.902 434 T HN 0.642 nan 8.240 nan 0.000 0.528 435 T N 0.344 114.951 114.554 0.088 0.000 2.937 435 T HA 0.774 5.124 4.350 0.000 0.000 0.283 435 T C -0.074 174.660 174.700 0.056 0.000 1.012 435 T CA -0.802 61.341 62.100 0.071 0.000 0.997 435 T CB 2.042 70.936 68.868 0.044 0.000 1.136 435 T HN 0.479 nan 8.240 nan 0.000 0.551 436 T N -0.370 114.209 114.554 0.042 0.000 2.864 436 T HA 0.601 4.952 4.350 0.000 0.000 0.299 436 T C -0.288 174.425 174.700 0.022 0.000 1.166 436 T CA -0.561 61.560 62.100 0.035 0.000 1.007 436 T CB 1.783 70.674 68.868 0.038 0.000 1.219 436 T HN 0.760 nan 8.240 nan 0.000 0.506 455 W N 4.888 126.041 121.300 -0.245 0.000 2.311 455 W HA 0.641 5.301 4.660 0.000 0.000 0.317 455 W C -0.448 176.001 176.519 -0.118 0.000 1.065 455 W CA -0.567 56.515 57.345 -0.437 0.000 1.364 455 W CB 0.803 29.886 29.460 -0.629 0.000 1.233 455 W HN -0.149 nan 8.180 nan 0.000 0.409 456 L N 1.607 122.890 121.223 0.098 0.000 2.472 456 L HA 0.279 4.620 4.340 0.000 0.000 0.256 456 L C 1.798 178.829 176.870 0.268 0.000 1.111 456 L CA -0.733 54.207 54.840 0.166 0.000 0.800 456 L CB 0.355 42.470 42.059 0.094 0.000 1.286 456 L HN 0.449 nan 8.230 nan 0.000 0.479 457 N N 0.955 119.813 118.700 0.264 0.000 2.060 457 N HA -0.194 4.546 4.740 0.000 0.000 0.195 457 N C 1.654 177.386 175.510 0.368 0.000 1.028 457 N CA 2.071 55.329 53.050 0.347 0.000 0.861 457 N CB -0.247 38.427 38.487 0.313 0.000 1.029 457 N HN 0.797 nan 8.380 nan 0.000 0.428 458 G N -1.114 107.847 108.800 0.268 0.000 2.462 458 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 458 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 458 G C 1.369 176.422 174.900 0.255 0.000 1.121 458 G CA 1.179 46.448 45.100 0.281 0.000 0.758 458 G HN 0.488 nan 8.290 nan 0.000 0.559 459 N N -0.684 118.102 118.700 0.142 0.000 2.197 459 N HA -0.008 4.732 4.740 0.000 0.000 0.184 459 N C 1.849 177.215 175.510 -0.239 0.000 1.030 459 N CA 0.787 53.783 53.050 -0.090 0.000 0.851 459 N CB -0.313 38.020 38.487 -0.257 0.000 1.003 459 N HN 0.338 nan 8.380 nan 0.000 0.430 460 Y N -0.177 120.034 120.300 -0.150 0.000 2.207 460 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 460 Y C 1.971 177.527 175.900 -0.573 0.000 1.156 460 Y CA 1.313 59.105 58.100 -0.513 0.000 1.182 460 Y CB -0.427 37.789 38.460 -0.406 0.000 0.979 460 Y HN 0.183 nan 8.280 nan 0.000 0.521 461 Y N -1.238 119.039 120.300 -0.038 0.000 2.163 461 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 461 Y C 2.623 178.458 175.900 -0.108 0.000 1.136 461 Y CA 1.376 59.509 58.100 0.054 0.000 1.147 461 Y CB -0.550 38.028 38.460 0.197 0.000 0.987 461 Y HN 0.101 nan 8.280 nan 0.000 0.509 462 C N -0.244 119.094 119.300 0.065 0.000 2.401 462 C HA -0.230 4.230 4.460 0.000 0.000 0.276 462 C C 2.551 177.347 174.990 -0.324 0.000 1.233 462 C CA 0.704 59.691 59.018 -0.051 0.000 1.753 462 C CB -1.273 26.472 27.740 0.008 0.000 2.029 462 C HN 0.510 nan 8.230 nan 0.000 0.478 463 I N 0.197 120.420 120.570 -0.579 0.000 2.133 463 I HA -0.103 4.067 4.170 0.000 0.000 0.238 463 I C 2.335 177.962 176.117 -0.816 0.000 1.074 463 I CA 1.763 62.513 61.300 -0.916 0.000 1.342 463 I CB -1.819 35.309 38.000 -1.454 0.000 1.053 463 I HN 0.162 nan 8.210 nan 0.000 0.404 464 F N 1.527 121.059 119.950 -0.696 0.000 2.095 464 F HA -0.137 4.390 4.527 0.000 0.000 0.298 464 F C 2.672 178.159 175.800 -0.521 0.000 1.104 464 F CA 1.142 58.741 58.000 -0.669 0.000 1.232 464 F CB -1.467 36.956 39.000 -0.961 0.000 0.987 464 F HN 0.057 nan 8.300 nan 0.000 0.475 465 A N 0.083 122.773 122.820 -0.216 0.000 1.930 465 A HA 0.003 4.323 4.320 0.000 0.000 0.217 465 A C 2.604 179.940 177.584 -0.414 0.000 1.175 465 A CA 1.572 53.526 52.037 -0.138 0.000 0.627 465 A CB -1.553 17.471 19.000 0.041 0.000 0.815 465 A HN 0.394 nan 8.150 nan 0.000 0.443 466 G N -0.129 108.124 108.800 -0.912 0.000 2.442 466 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 466 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 466 G C 1.330 175.404 174.900 -1.377 0.000 1.141 466 G CA 1.123 45.065 45.100 -1.930 0.000 0.763 466 G HN 0.467 nan 8.290 nan 0.000 0.554 467 L N 0.240 120.925 121.223 -0.896 0.000 2.592 467 L HA 0.327 4.667 4.340 0.000 0.000 0.227 467 L C 1.912 178.632 176.870 -0.250 0.000 1.127 467 L CA 0.391 54.979 54.840 -0.420 0.000 0.884 467 L CB 0.132 41.994 42.059 -0.329 0.000 1.065 467 L HN 0.315 nan 8.230 nan 0.000 0.457 468 G N 0.646 109.300 108.800 -0.244 0.000 2.147 468 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 468 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 468 G C 0.273 175.123 174.900 -0.084 0.000 1.005 468 G CA 0.162 45.189 45.100 -0.121 0.000 0.713 468 G HN 0.288 nan 8.290 nan 0.000 0.515 469 M N 1.222 120.760 119.600 -0.103 0.000 2.111 469 M HA 0.589 5.070 4.480 0.000 0.000 0.351 469 M C -0.116 176.200 176.300 0.027 0.000 1.214 469 M CA -0.377 54.878 55.300 -0.075 0.000 1.120 469 M CB 0.112 32.619 32.600 -0.155 0.000 1.443 469 M HN 0.162 nan 8.290 nan 0.000 0.429 470 L N 5.921 127.161 121.223 0.027 0.000 2.352 470 L HA 0.617 4.957 4.340 0.000 0.000 0.269 470 L C -2.057 174.728 176.870 -0.141 0.000 1.034 470 L CA -2.059 52.793 54.840 0.020 0.000 0.806 470 L CB 1.322 43.415 42.059 0.057 0.000 1.244 470 L HN 0.484 nan 8.230 nan 0.000 0.447 471 P HA 0.012 nan 4.420 nan 0.000 0.270 471 P C -0.325 176.857 177.300 -0.197 0.000 1.227 471 P CA -0.207 62.651 63.100 -0.403 0.000 0.788 471 P CB 0.526 31.909 31.700 -0.528 0.000 0.926 472 D N 0.012 120.318 120.400 -0.156 0.000 2.219 472 D HA -0.059 4.581 4.640 0.000 0.000 0.205 472 D C 0.927 177.171 176.300 -0.093 0.000 0.970 472 D CA 1.341 55.280 54.000 -0.102 0.000 0.851 472 D CB 0.142 40.895 40.800 -0.078 0.000 0.943 472 D HN 0.478 nan 8.370 nan 0.000 0.488 473 R N -1.711 118.726 120.500 -0.104 0.000 2.752 473 R HA 0.396 4.736 4.340 0.000 0.000 0.277 473 R C -0.873 175.376 176.300 -0.086 0.000 1.024 473 R CA -0.795 55.253 56.100 -0.087 0.000 0.866 473 R CB 0.695 30.956 30.300 -0.065 0.000 1.278 473 R HN -0.053 nan 8.270 nan 0.000 0.473 474 S N 0.503 116.159 115.700 -0.074 0.000 2.707 474 S HA 0.460 4.930 4.470 0.000 0.000 0.276 474 S C 0.227 174.806 174.600 -0.035 0.000 1.179 474 S CA -0.975 57.191 58.200 -0.057 0.000 0.992 474 S CB 0.701 63.858 63.200 -0.072 0.000 1.030 474 S HN 0.448 nan 8.310 nan 0.000 0.554 475 L N 2.144 123.357 121.223 -0.018 0.000 2.418 475 L HA 0.256 4.596 4.340 0.000 0.000 0.274 475 L C -1.363 175.497 176.870 -0.017 0.000 1.135 475 L CA -1.759 53.077 54.840 -0.007 0.000 0.870 475 L CB 0.622 42.673 42.059 -0.012 0.000 1.154 475 L HN 0.595 nan 8.230 nan 0.000 0.462 476 P HA -0.268 nan 4.420 nan 0.000 0.218 476 P C 1.555 178.891 177.300 0.058 0.000 1.152 476 P CA 1.095 64.204 63.100 0.016 0.000 0.857 476 P CB 0.185 31.905 31.700 0.033 0.000 0.787 477 L N -1.040 120.222 121.223 0.064 0.000 2.127 477 L HA -0.151 4.190 4.340 0.000 0.000 0.211 477 L C 2.178 179.101 176.870 0.089 0.000 1.089 477 L CA 1.669 56.573 54.840 0.107 0.000 0.757 477 L CB -1.195 40.883 42.059 0.031 0.000 0.899 477 L HN -0.100 nan 8.230 nan 0.000 0.434 478 L N -1.057 120.165 121.223 -0.002 0.000 2.191 478 L HA -0.176 4.164 4.340 0.000 0.000 0.212 478 L C 2.389 179.244 176.870 -0.024 0.000 1.103 478 L CA 0.521 55.346 54.840 -0.025 0.000 0.769 478 L CB -0.681 41.326 42.059 -0.086 0.000 0.908 478 L HN 0.342 nan 8.230 nan 0.000 0.438 479 Q N -0.652 119.094 119.800 -0.090 0.000 2.364 479 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 479 Q C 1.457 177.308 176.000 -0.248 0.000 0.970 479 Q CA 1.345 57.030 55.803 -0.197 0.000 0.888 479 Q CB -0.214 28.348 28.738 -0.295 0.000 0.951 479 Q HN 0.644 nan 8.270 nan 0.000 0.469 480 H N -1.209 117.861 119.070 0.000 0.000 2.622 480 H HA 0.252 4.808 4.556 0.000 0.000 0.269 480 H C 0.101 175.437 175.328 0.013 0.000 0.977 480 H CA 0.069 56.120 56.048 0.004 0.000 1.179 480 H CB 0.719 30.481 29.762 -0.000 0.000 1.458 480 H HN -0.070 nan 8.280 nan 0.000 0.531 481 R N 1.130 121.698 120.500 0.114 0.000 2.681 481 R HA 0.136 4.476 4.340 0.000 0.000 0.277 481 R C -2.242 174.109 176.300 0.084 0.000 1.563 481 R CA -1.273 54.885 56.100 0.097 0.000 1.673 481 R CB 0.940 31.303 30.300 0.106 0.000 1.258 481 R HN 0.193 nan 8.270 nan 0.000 0.650 482 P HA -0.192 nan 4.420 nan 0.000 0.216 482 P C 0.543 177.869 177.300 0.043 0.000 1.150 482 P CA 1.356 64.483 63.100 0.045 0.000 0.837 482 P CB 0.425 32.139 31.700 0.024 0.000 0.786 483 E N -0.117 120.104 120.200 0.035 0.000 2.085 483 E HA -0.135 4.215 4.350 0.000 0.000 0.194 483 E C 2.330 178.939 176.600 0.015 0.000 0.994 483 E CA 1.286 57.697 56.400 0.019 0.000 0.801 483 E CB -0.621 29.087 29.700 0.014 0.000 0.743 483 E HN 0.160 nan 8.360 nan 0.000 0.453 484 S N 0.542 116.272 115.700 0.051 0.000 2.370 484 S HA -0.161 4.309 4.470 0.000 0.000 0.226 484 S C 1.965 176.581 174.600 0.027 0.000 1.033 484 S CA 0.877 59.117 58.200 0.067 0.000 1.011 484 S CB -0.189 63.127 63.200 0.193 0.000 0.852 484 S HN 0.191 nan 8.310 nan 0.000 0.457 485 I N 1.290 121.932 120.570 0.121 0.000 2.286 485 I HA -0.162 4.008 4.170 0.000 0.000 0.248 485 I C 2.489 178.601 176.117 -0.008 0.000 1.115 485 I CA 1.063 62.442 61.300 0.132 0.000 1.392 485 I CB -0.199 37.890 38.000 0.148 0.000 1.065 485 I HN 0.254 nan 8.210 nan 0.000 0.418 486 E N 0.634 120.824 120.200 -0.017 0.000 2.047 486 E HA -0.272 4.079 4.350 0.000 0.000 0.191 486 E C 2.073 178.623 176.600 -0.084 0.000 0.987 486 E CA 1.085 57.466 56.400 -0.032 0.000 0.799 486 E CB -0.291 29.398 29.700 -0.018 0.000 0.752 486 E HN 0.414 nan 8.360 nan 0.000 0.449 487 K N 1.038 121.367 120.400 -0.119 0.000 2.044 487 K HA -0.184 4.136 4.320 0.000 0.000 0.210 487 K C 2.127 178.563 176.600 -0.274 0.000 1.049 487 K CA 1.612 57.800 56.287 -0.165 0.000 0.927 487 K CB -0.169 32.237 32.500 -0.156 0.000 0.713 487 K HN 0.077 nan 8.250 nan 0.000 0.443 488 A N 1.284 123.837 122.820 -0.444 0.000 1.908 488 A HA -0.199 4.121 4.320 0.000 0.000 0.218 488 A C 1.937 179.289 177.584 -0.387 0.000 1.181 488 A CA 1.772 53.414 52.037 -0.657 0.000 0.627 488 A CB -0.603 17.736 19.000 -1.102 0.000 0.818 488 A HN 0.400 nan 8.150 nan 0.000 0.445 489 E N -0.023 120.134 120.200 -0.072 0.000 2.136 489 E HA -0.258 4.092 4.350 0.000 0.000 0.202 489 E C 2.308 178.940 176.600 0.053 0.000 1.019 489 E CA 1.521 57.993 56.400 0.119 0.000 0.819 489 E CB -0.694 29.045 29.700 0.065 0.000 0.739 489 E HN 0.605 nan 8.360 nan 0.000 0.458 490 A N 0.696 123.488 122.820 -0.048 0.000 1.898 490 A HA -0.147 4.173 4.320 0.000 0.000 0.216 490 A C 2.309 179.845 177.584 -0.079 0.000 1.181 490 A CA 1.741 53.749 52.037 -0.047 0.000 0.620 490 A CB -0.486 18.475 19.000 -0.066 0.000 0.819 490 A HN 0.201 nan 8.150 nan 0.000 0.442 491 M N -1.734 117.747 119.600 -0.197 0.000 2.159 491 M HA -0.090 4.390 4.480 0.000 0.000 0.263 491 M C 1.882 178.065 176.300 -0.194 0.000 1.063 491 M CA 1.380 56.531 55.300 -0.248 0.000 1.110 491 M CB -0.551 31.808 32.600 -0.401 0.000 1.374 491 M HN 0.406 nan 8.290 nan 0.000 0.411 492 F N 0.777 120.687 119.950 -0.066 0.000 2.216 492 F HA -0.117 4.410 4.527 0.000 0.000 0.300 492 F C 2.684 178.485 175.800 0.002 0.000 1.085 492 F CA 1.276 59.262 58.000 -0.024 0.000 1.326 492 F CB -1.129 37.856 39.000 -0.025 0.000 1.027 492 F HN 0.113 nan 8.300 nan 0.000 0.497 493 A N -0.783 122.136 122.820 0.165 0.000 1.897 493 A HA -0.124 4.196 4.320 0.000 0.000 0.215 493 A C 2.435 180.060 177.584 0.067 0.000 1.181 493 A CA 1.737 53.838 52.037 0.107 0.000 0.620 493 A CB -1.076 17.966 19.000 0.070 0.000 0.821 493 A HN 0.271 nan 8.150 nan 0.000 0.443 494 S N 0.061 115.778 115.700 0.028 0.000 2.365 494 S HA -0.189 4.281 4.470 0.000 0.000 0.225 494 S C 1.806 176.424 174.600 0.030 0.000 1.039 494 S CA 1.669 59.877 58.200 0.012 0.000 1.033 494 S CB -0.561 62.627 63.200 -0.020 0.000 0.887 494 S HN 0.533 nan 8.310 nan 0.000 0.447 495 I N 0.859 121.455 120.570 0.044 0.000 2.194 495 I HA -0.259 3.911 4.170 0.000 0.000 0.246 495 I C 2.717 178.883 176.117 0.081 0.000 1.093 495 I CA 1.345 62.681 61.300 0.060 0.000 1.355 495 I CB -0.266 37.788 38.000 0.090 0.000 1.046 495 I HN 0.219 nan 8.210 nan 0.000 0.413 496 R N 0.880 121.442 120.500 0.103 0.000 2.075 496 R HA -0.132 4.209 4.340 0.000 0.000 0.232 496 R C 2.476 178.817 176.300 0.069 0.000 1.126 496 R CA 1.271 57.432 56.100 0.102 0.000 0.963 496 R CB -0.078 30.292 30.300 0.116 0.000 0.858 496 R HN 0.212 nan 8.270 nan 0.000 0.435 497 R N 0.079 120.612 120.500 0.054 0.000 2.083 497 R HA -0.171 4.169 4.340 0.000 0.000 0.237 497 R C 2.327 178.643 176.300 0.027 0.000 1.137 497 R CA 1.930 58.052 56.100 0.035 0.000 0.951 497 R CB -0.332 29.984 30.300 0.026 0.000 0.851 497 R HN 0.379 nan 8.270 nan 0.000 0.434 498 E N 0.294 120.509 120.200 0.025 0.000 2.051 498 E HA -0.213 4.137 4.350 0.000 0.000 0.192 498 E C 1.971 178.581 176.600 0.017 0.000 0.991 498 E CA 1.179 57.587 56.400 0.014 0.000 0.799 498 E CB -0.035 29.671 29.700 0.009 0.000 0.748 498 E HN 0.377 nan 8.360 nan 0.000 0.449 499 A N 1.262 124.102 122.820 0.034 0.000 1.865 499 A HA -0.273 4.047 4.320 0.000 0.000 0.217 499 A C 2.062 179.666 177.584 0.034 0.000 1.191 499 A CA 2.006 54.067 52.037 0.039 0.000 0.623 499 A CB -0.730 18.313 19.000 0.071 0.000 0.826 499 A HN 0.295 nan 8.150 nan 0.000 0.444 500 E N 0.201 120.424 120.200 0.039 0.000 2.033 500 E HA -0.248 4.102 4.350 0.000 0.000 0.199 500 E C 2.172 178.783 176.600 0.018 0.000 1.011 500 E CA 1.966 58.385 56.400 0.032 0.000 0.815 500 E CB -0.447 29.274 29.700 0.035 0.000 0.755 500 E HN 0.551 nan 8.360 nan 0.000 0.451 501 R N -0.067 120.440 120.500 0.012 0.000 2.113 501 R HA -0.177 4.163 4.340 0.000 0.000 0.244 501 R C 2.626 178.922 176.300 -0.007 0.000 1.142 501 R CA 2.008 58.109 56.100 0.001 0.000 0.953 501 R CB -0.609 29.689 30.300 -0.003 0.000 0.860 501 R HN 0.306 nan 8.270 nan 0.000 0.438 502 L N 0.226 121.443 121.223 -0.011 0.000 2.043 502 L HA -0.223 4.117 4.340 0.000 0.000 0.212 502 L C 2.936 179.795 176.870 -0.018 0.000 1.075 502 L CA 1.679 56.504 54.840 -0.025 0.000 0.752 502 L CB -0.562 41.477 42.059 -0.032 0.000 0.891 502 L HN 0.314 nan 8.230 nan 0.000 0.432 503 R N -0.077 120.423 120.500 -0.000 0.000 2.105 503 R HA -0.181 4.159 4.340 0.000 0.000 0.239 503 R C 2.157 178.460 176.300 0.005 0.000 1.135 503 R CA 2.047 58.152 56.100 0.009 0.000 0.967 503 R CB -0.185 30.128 30.300 0.023 0.000 0.861 503 R HN 0.540 nan 8.270 nan 0.000 0.442 504 T N -3.813 110.742 114.554 0.002 0.000 3.060 504 T HA 0.186 4.536 4.350 0.000 0.000 0.249 504 T C 1.352 176.048 174.700 -0.006 0.000 1.079 504 T CA 0.375 62.477 62.100 0.002 0.000 1.013 504 T CB 0.663 69.533 68.868 0.004 0.000 0.975 504 T HN 0.038 nan 8.240 nan 0.000 0.518 505 S N 0.722 116.411 115.700 -0.017 0.000 2.545 505 S HA 0.420 4.890 4.470 0.000 0.000 0.232 505 S C 0.504 175.075 174.600 -0.048 0.000 1.070 505 S CA -0.421 57.762 58.200 -0.030 0.000 0.923 505 S CB -0.021 63.157 63.200 -0.036 0.000 0.806 505 S HN 0.366 nan 8.310 nan 0.000 0.506 506 L N 4.002 125.188 121.223 -0.061 0.000 2.426 506 L HA 0.304 4.645 4.340 0.000 0.000 0.271 506 L C -2.183 174.652 176.870 -0.059 0.000 1.169 506 L CA -1.690 53.093 54.840 -0.095 0.000 0.836 506 L CB -0.029 41.961 42.059 -0.114 0.000 1.112 506 L HN 0.088 nan 8.230 nan 0.000 0.465 507 P HA 0.152 nan 4.420 nan 0.000 0.278 507 P C -0.529 176.781 177.300 0.015 0.000 1.258 507 P CA -0.591 62.507 63.100 -0.002 0.000 0.811 507 P CB 0.649 32.371 31.700 0.038 0.000 1.063 508 T N -1.628 112.963 114.554 0.062 0.000 2.795 508 T HA -0.004 4.346 4.350 0.000 0.000 0.314 508 T C 1.255 176.029 174.700 0.124 0.000 1.069 508 T CA -0.048 62.106 62.100 0.091 0.000 1.071 508 T CB -0.060 68.887 68.868 0.133 0.000 0.988 508 T HN 0.333 nan 8.240 nan 0.000 0.543 509 N N -0.017 118.765 118.700 0.137 0.000 2.188 509 N HA -0.148 4.592 4.740 0.000 0.000 0.184 509 N C 1.477 177.126 175.510 0.231 0.000 1.018 509 N CA 1.271 54.431 53.050 0.183 0.000 0.858 509 N CB -0.791 37.790 38.487 0.155 0.000 0.989 509 N HN 0.758 nan 8.380 nan 0.000 0.426 510 Y N 1.365 121.720 120.300 0.093 0.000 2.097 510 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 510 Y C 1.692 177.638 175.900 0.077 0.000 1.152 510 Y CA 2.066 60.210 58.100 0.074 0.000 1.136 510 Y CB -0.710 37.780 38.460 0.050 0.000 0.975 510 Y HN 0.090 nan 8.280 nan 0.000 0.498 511 D N -1.100 119.269 120.400 -0.051 0.000 2.117 511 D HA -0.204 4.436 4.640 0.000 0.000 0.198 511 D C 1.995 178.250 176.300 -0.075 0.000 0.982 511 D CA 1.537 55.436 54.000 -0.169 0.000 0.828 511 D CB -0.818 39.976 40.800 -0.010 0.000 0.967 511 D HN 0.444 nan 8.370 nan 0.000 0.464 512 Y N 1.635 121.894 120.300 -0.068 0.000 2.070 512 Y HA -0.183 4.367 4.550 0.000 0.000 0.280 512 Y C 2.294 178.184 175.900 -0.016 0.000 1.148 512 Y CA 1.358 59.435 58.100 -0.038 0.000 1.125 512 Y CB -0.653 37.795 38.460 -0.020 0.000 0.975 512 Y HN -0.103 nan 8.280 nan 0.000 0.492 513 L N -0.201 121.021 121.223 -0.001 0.000 2.021 513 L HA -0.339 4.001 4.340 0.000 0.000 0.215 513 L C 2.674 179.432 176.870 -0.185 0.000 1.074 513 L CA 1.834 56.629 54.840 -0.075 0.000 0.760 513 L CB -0.756 41.339 42.059 0.059 0.000 0.889 513 L HN 0.170 nan 8.230 nan 0.000 0.433 514 R N 0.241 120.598 120.500 -0.239 0.000 2.174 514 R HA -0.142 4.198 4.340 0.000 0.000 0.253 514 R C 1.000 177.170 176.300 -0.216 0.000 1.165 514 R CA 1.577 57.508 56.100 -0.283 0.000 0.984 514 R CB -0.387 29.620 30.300 -0.489 0.000 0.873 514 R HN 0.470 nan 8.270 nan 0.000 0.456 515 S N -0.532 115.026 115.700 -0.237 0.000 2.921 515 S HA 0.433 4.903 4.470 0.000 0.000 0.244 515 S C 0.282 174.734 174.600 -0.247 0.000 1.291 515 S CA -0.340 57.735 58.200 -0.209 0.000 1.010 515 S CB 1.083 64.175 63.200 -0.181 0.000 1.255 515 S HN 0.227 nan 8.310 nan 0.000 0.492 516 L N -0.330 120.778 121.223 -0.193 0.000 3.393 516 L HA 0.913 5.253 4.340 0.000 0.000 0.319 516 L C 0.536 177.333 176.870 -0.121 0.000 1.309 516 L CA -0.219 54.518 54.840 -0.171 0.000 0.962 516 L CB -1.291 nan 42.059 nan 0.000 1.391 516 L HN 1.408 nan 8.230 nan 0.000 0.607 517 R N -0.037 120.402 120.500 -0.102 0.000 1.181 517 R HA -0.087 4.253 4.340 0.000 0.000 0.422 517 R C -0.069 176.183 176.300 -0.080 0.000 1.335 517 R CA 0.577 56.632 56.100 -0.076 0.000 1.047 517 R CB -2.503 nan 30.300 nan 0.000 3.189 517 R HN 1.131 nan 8.270 nan 0.000 0.504 518 D N 0.000 120.359 120.400 -0.068 0.000 6.856 518 D HA 0.000 4.640 4.640 0.000 0.000 0.175 518 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 518 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683