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 3kxn_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.744 174.600 0.241 0.000 1.055 7 S CA 0.000 58.383 58.200 0.306 0.000 1.107 7 S CB 0.000 63.466 63.200 0.444 0.000 0.593 8 K N 2.353 122.893 120.400 0.233 0.000 2.435 8 K HA 0.866 5.217 4.320 0.051 0.000 0.251 8 K C -0.228 176.489 176.600 0.195 0.000 0.954 8 K CA -0.989 55.451 56.287 0.254 0.000 0.820 8 K CB 1.857 34.487 32.500 0.216 0.000 1.292 8 K HN 0.669 nan 8.250 nan 0.000 0.436 9 A N 2.123 125.021 122.820 0.129 0.000 2.540 9 A HA 0.080 4.431 4.320 0.051 0.000 0.239 9 A C 0.577 178.208 177.584 0.078 0.000 1.061 9 A CA -0.203 51.827 52.037 -0.012 0.000 0.758 9 A CB -0.025 18.782 19.000 -0.321 0.000 0.991 9 A HN 0.873 nan 8.150 nan 0.000 0.502 10 R N 0.450 120.985 120.500 0.058 0.000 2.276 10 R HA 0.120 4.490 4.340 0.051 0.000 0.203 10 R C 0.179 176.472 176.300 -0.011 0.000 1.017 10 R CA 1.068 57.189 56.100 0.035 0.000 1.010 10 R CB -0.325 29.991 30.300 0.028 0.000 0.900 10 R HN 0.748 nan 8.270 nan 0.000 0.469 11 V N -5.627 114.272 119.914 -0.026 0.000 3.147 11 V HA 0.295 4.446 4.120 0.051 0.000 0.306 11 V C -0.756 175.332 176.094 -0.010 0.000 1.209 11 V CA -1.306 60.886 62.300 -0.179 0.000 1.023 11 V CB 1.491 33.014 31.823 -0.500 0.000 1.059 11 V HN 0.304 nan 8.190 nan 0.000 0.435 12 Y N 0.128 120.473 120.300 0.074 0.000 4.538 12 Y HA -0.289 4.293 4.550 0.052 0.000 0.225 12 Y C 1.758 177.833 175.900 0.292 0.000 1.074 12 Y CA 0.980 59.140 58.100 0.100 0.000 1.942 12 Y CB -2.138 36.245 38.460 -0.129 0.000 1.618 12 Y HN 1.151 nan 8.280 nan 0.000 0.642 13 A N 0.297 123.342 122.820 0.374 0.000 2.015 13 A HA -0.140 4.211 4.320 0.051 0.000 0.219 13 A C 1.831 179.634 177.584 0.366 0.000 1.163 13 A CA 1.836 54.140 52.037 0.445 0.000 0.646 13 A CB -0.313 18.877 19.000 0.315 0.000 0.806 13 A HN 0.505 nan 8.150 nan 0.000 0.448 14 D N -1.096 119.456 120.400 0.254 0.000 2.424 14 D HA 0.157 4.828 4.640 0.051 0.000 0.220 14 D C 1.092 177.480 176.300 0.147 0.000 1.150 14 D CA 0.242 54.340 54.000 0.163 0.000 0.831 14 D CB -0.533 40.337 40.800 0.117 0.000 0.981 14 D HN 0.113 nan 8.370 nan 0.000 0.500 15 V N 0.978 121.008 119.914 0.193 0.000 2.255 15 V HA -0.265 3.886 4.120 0.051 0.000 0.247 15 V C 2.008 178.158 176.094 0.093 0.000 1.051 15 V CA 1.859 64.232 62.300 0.122 0.000 1.018 15 V CB -0.535 31.355 31.823 0.111 0.000 0.641 15 V HN 0.314 nan 8.190 nan 0.000 0.445 16 N N -0.170 118.606 118.700 0.126 0.000 2.396 16 N HA -0.062 4.709 4.740 0.051 0.000 0.180 16 N C 1.691 177.219 175.510 0.029 0.000 1.028 16 N CA 0.883 53.999 53.050 0.111 0.000 0.893 16 N CB -0.195 38.269 38.487 -0.039 0.000 0.967 16 N HN 0.354 nan 8.380 nan 0.000 0.440 17 V N 1.154 121.079 119.914 0.019 0.000 2.407 17 V HA -0.141 4.010 4.120 0.051 0.000 0.248 17 V C 1.969 178.126 176.094 0.105 0.000 1.055 17 V CA 1.290 63.613 62.300 0.037 0.000 1.049 17 V CB -0.281 31.558 31.823 0.027 0.000 0.662 17 V HN 0.232 nan 8.190 nan 0.000 0.455 18 L N -1.233 120.050 121.223 0.100 0.000 2.607 18 L HA 0.178 4.549 4.340 0.051 0.000 0.228 18 L C 1.153 178.080 176.870 0.094 0.000 1.123 18 L CA 0.221 55.112 54.840 0.086 0.000 0.890 18 L CB -0.073 42.019 42.059 0.055 0.000 1.103 18 L HN 0.176 nan 8.230 nan 0.000 0.468 19 R N 0.230 120.818 120.500 0.146 0.000 2.573 19 R HA 0.395 4.766 4.340 0.051 0.000 0.272 19 R C -2.286 174.140 176.300 0.210 0.000 1.009 19 R CA -1.897 54.273 56.100 0.116 0.000 1.059 19 R CB 0.205 30.508 30.300 0.005 0.000 1.112 19 R HN -0.220 nan 8.270 nan 0.000 0.517 20 P HA -0.022 nan 4.420 nan 0.000 0.268 20 P C 0.169 177.433 177.300 -0.059 0.000 1.205 20 P CA 0.027 63.161 63.100 0.056 0.000 0.771 20 P CB 0.622 32.335 31.700 0.022 0.000 0.858 21 K N 3.106 123.367 120.400 -0.231 0.000 2.113 21 K HA -0.243 4.108 4.320 0.051 0.000 0.208 21 K C 1.396 177.430 176.600 -0.944 0.000 1.047 21 K CA 1.944 57.708 56.287 -0.872 0.000 0.928 21 K CB 0.010 32.123 32.500 -0.646 0.000 0.716 21 K HN 0.544 nan 8.250 nan 0.000 0.446 22 E N -0.741 119.194 120.200 -0.442 0.000 2.219 22 E HA -0.271 4.109 4.350 0.051 0.000 0.198 22 E C 1.903 178.364 176.600 -0.231 0.000 0.998 22 E CA 1.346 57.565 56.400 -0.302 0.000 0.818 22 E CB -0.676 28.936 29.700 -0.147 0.000 0.741 22 E HN 0.460 nan 8.360 nan 0.000 0.477 23 Y N 1.747 121.893 120.300 -0.258 0.000 2.128 23 Y HA -0.234 4.346 4.550 0.051 0.000 0.284 23 Y C 1.893 177.783 175.900 -0.017 0.000 1.154 23 Y CA 2.142 60.218 58.100 -0.041 0.000 1.149 23 Y CB -0.114 38.414 38.460 0.114 0.000 0.976 23 Y HN 0.318 nan 8.280 nan 0.000 0.505 24 W N -1.394 119.820 121.300 -0.144 0.000 2.915 24 W HA 0.223 4.914 4.660 0.051 0.000 0.276 24 W C 0.218 176.326 176.519 -0.685 0.000 1.215 24 W CA 0.294 57.152 57.345 -0.811 0.000 1.514 24 W CB -0.812 28.370 29.460 -0.463 0.000 1.017 24 W HN 0.029 nan 8.180 nan 0.000 0.598 25 D N 2.685 122.661 120.400 -0.707 0.000 2.662 25 D HA -0.084 4.587 4.640 0.051 0.000 0.228 25 D C 1.333 177.397 176.300 -0.393 0.000 1.090 25 D CA -0.164 53.488 54.000 -0.581 0.000 1.118 25 D CB -0.778 39.567 40.800 -0.758 0.000 1.129 25 D HN 0.313 nan 8.370 nan 0.000 0.472 26 Y N -0.115 120.070 120.300 -0.191 0.000 2.384 26 Y HA -0.075 4.506 4.550 0.051 0.000 0.289 26 Y C 1.554 177.426 175.900 -0.048 0.000 1.152 26 Y CA 0.761 58.821 58.100 -0.067 0.000 1.258 26 Y CB -0.576 37.935 38.460 0.086 0.000 0.979 26 Y HN 0.168 nan 8.280 nan 0.000 0.549 27 E N 0.694 120.639 120.200 -0.426 0.000 2.409 27 E HA -0.033 4.348 4.350 0.051 0.000 0.198 27 E C 1.861 178.391 176.600 -0.117 0.000 1.024 27 E CA 0.524 56.804 56.400 -0.201 0.000 0.861 27 E CB -0.082 29.465 29.700 -0.255 0.000 0.788 27 E HN 0.673 nan 8.360 nan 0.000 0.521 28 A N 0.645 123.378 122.820 -0.145 0.000 2.275 28 A HA 0.091 4.442 4.320 0.051 0.000 0.212 28 A C 0.707 178.245 177.584 -0.078 0.000 1.201 28 A CA -0.301 51.667 52.037 -0.115 0.000 0.843 28 A CB 0.023 18.927 19.000 -0.160 0.000 0.873 28 A HN 0.153 nan 8.150 nan 0.000 0.492 29 L N 1.772 122.966 121.223 -0.048 0.000 2.456 29 L HA 0.393 4.763 4.340 0.051 0.000 0.272 29 L C 0.347 177.189 176.870 -0.046 0.000 1.189 29 L CA 0.913 55.727 54.840 -0.043 0.000 0.846 29 L CB 0.744 42.795 42.059 -0.013 0.000 1.111 29 L HN 0.256 nan 8.230 nan 0.000 0.475 30 T N 2.422 116.937 114.554 -0.065 0.000 2.815 30 T HA 0.530 4.911 4.350 0.051 0.000 0.289 30 T C -0.312 174.299 174.700 -0.149 0.000 1.000 30 T CA -0.827 61.230 62.100 -0.072 0.000 0.958 30 T CB 0.833 69.677 68.868 -0.040 0.000 0.944 30 T HN 0.403 nan 8.240 nan 0.000 0.442 31 V N 4.690 124.448 119.914 -0.260 0.000 2.485 31 V HA 0.112 4.263 4.120 0.051 0.000 0.287 31 V C 0.480 176.244 176.094 -0.550 0.000 1.022 31 V CA -0.281 61.702 62.300 -0.529 0.000 1.067 31 V CB 0.198 31.416 31.823 -1.009 0.000 0.967 31 V HN 0.824 nan 8.190 nan 0.000 0.479 32 Q N 4.596 124.170 119.800 -0.377 0.000 2.402 32 Q HA 0.156 4.527 4.340 0.051 0.000 0.238 32 Q C -0.619 175.241 176.000 -0.233 0.000 1.126 32 Q CA 0.057 55.725 55.803 -0.224 0.000 0.904 32 Q CB 0.237 28.913 28.738 -0.103 0.000 1.357 32 Q HN 0.690 nan 8.270 nan 0.000 0.491 33 W N 1.699 123.004 121.300 0.010 0.000 2.253 33 W HA 0.336 5.027 4.660 0.052 0.000 0.322 33 W C 1.296 177.828 176.519 0.022 0.000 1.342 33 W CA -0.220 57.134 57.345 0.014 0.000 1.218 33 W CB 0.564 30.033 29.460 0.015 0.000 1.205 33 W HN 0.625 nan 8.180 nan 0.000 0.551 34 G N 1.491 110.458 108.800 0.277 0.000 2.546 34 G HA2 0.278 4.269 3.960 0.051 0.000 0.239 34 G HA3 0.278 4.269 3.960 0.051 0.000 0.239 34 G C -0.980 174.035 174.900 0.191 0.000 1.476 34 G CA -0.445 44.773 45.100 0.196 0.000 1.064 34 G HN 0.368 nan 8.290 nan 0.000 0.561 35 E N -0.998 119.293 120.200 0.152 0.000 2.114 35 E HA 0.236 4.616 4.350 0.051 0.000 0.266 35 E C 1.050 177.706 176.600 0.093 0.000 0.896 35 E CA -0.439 56.015 56.400 0.090 0.000 0.750 35 E CB 1.416 31.133 29.700 0.028 0.000 1.121 35 E HN 0.490 nan 8.360 nan 0.000 0.413 36 Q N 3.159 123.015 119.800 0.094 0.000 2.173 36 Q HA -0.226 4.144 4.340 0.051 0.000 0.208 36 Q C 0.408 176.442 176.000 0.057 0.000 0.989 36 Q CA 2.233 58.098 55.803 0.104 0.000 0.872 36 Q CB 0.187 28.957 28.738 0.054 0.000 0.909 36 Q HN 0.588 nan 8.270 nan 0.000 0.420 37 D N 0.219 120.612 120.400 -0.011 0.000 2.348 37 D HA -0.094 4.577 4.640 0.051 0.000 0.216 37 D C 0.810 177.020 176.300 -0.150 0.000 0.970 37 D CA 0.599 54.566 54.000 -0.055 0.000 0.889 37 D CB -0.127 40.645 40.800 -0.047 0.000 0.912 37 D HN 0.345 nan 8.370 nan 0.000 0.524 38 D N -0.476 119.746 120.400 -0.298 0.000 2.309 38 D HA -0.137 4.533 4.640 0.051 0.000 0.212 38 D C -0.115 175.713 176.300 -0.786 0.000 0.968 38 D CA 0.892 54.520 54.000 -0.619 0.000 0.882 38 D CB 0.018 40.255 40.800 -0.938 0.000 0.918 38 D HN 0.342 nan 8.370 nan 0.000 0.503 39 Y N 0.161 120.465 120.300 0.007 0.000 2.373 39 Y HA 0.395 4.976 4.550 0.052 0.000 0.336 39 Y C 0.038 175.935 175.900 -0.004 0.000 0.979 39 Y CA -0.992 57.113 58.100 0.009 0.000 1.080 39 Y CB 1.441 39.913 38.460 0.019 0.000 1.190 39 Y HN -0.306 nan 8.280 nan 0.000 0.446 40 E N 2.090 122.358 120.200 0.114 0.000 2.199 40 E HA 0.481 4.862 4.350 0.051 0.000 0.269 40 E C -1.035 175.591 176.600 0.043 0.000 0.899 40 E CA -1.156 55.273 56.400 0.047 0.000 0.772 40 E CB 2.926 32.635 29.700 0.014 0.000 1.155 40 E HN 0.303 nan 8.360 nan 0.000 0.408 41 V N 3.557 123.460 119.914 -0.018 0.000 2.585 41 V HA -0.065 4.086 4.120 0.051 0.000 0.296 41 V C 0.920 177.019 176.094 0.008 0.000 1.035 41 V CA 0.469 62.744 62.300 -0.042 0.000 1.084 41 V CB 1.162 32.813 31.823 -0.287 0.000 0.953 41 V HN 0.637 nan 8.190 nan 0.000 0.483 42 V N 5.577 125.533 119.914 0.069 0.000 2.521 42 V HA 0.222 4.372 4.120 0.051 0.000 0.239 42 V C 0.611 176.769 176.094 0.107 0.000 1.053 42 V CA 1.076 63.417 62.300 0.069 0.000 1.073 42 V CB -0.073 31.782 31.823 0.055 0.000 0.746 42 V HN 1.005 nan 8.190 nan 0.000 0.476 43 R N -0.041 120.569 120.500 0.182 0.000 2.664 43 R HA 0.437 4.807 4.340 0.051 0.000 0.266 43 R C -0.976 175.517 176.300 0.323 0.000 1.046 43 R CA -0.831 55.403 56.100 0.225 0.000 0.885 43 R CB 1.570 31.952 30.300 0.137 0.000 1.254 43 R HN -0.008 nan 8.270 nan 0.000 0.465 44 K N 1.056 121.635 120.400 0.298 0.000 2.401 44 K HA 0.155 4.506 4.320 0.051 0.000 0.278 44 K C 0.544 177.132 176.600 -0.021 0.000 1.018 44 K CA 0.168 56.480 56.287 0.042 0.000 0.981 44 K CB 1.070 33.566 32.500 -0.006 0.000 0.933 44 K HN 0.566 nan 8.250 nan 0.000 0.477 45 V N -0.135 119.710 119.914 -0.115 0.000 3.426 45 V HA 0.470 4.621 4.120 0.051 0.000 0.279 45 V C 0.318 176.369 176.094 -0.071 0.000 1.544 45 V CA 0.302 62.578 62.300 -0.041 0.000 1.017 45 V CB 0.425 32.264 31.823 0.027 0.000 0.821 45 V HN 0.756 nan 8.190 nan 0.000 0.432 46 G N 0.835 109.547 108.800 -0.146 0.000 2.601 46 G HA2 0.738 4.728 3.960 0.051 0.000 0.291 46 G HA3 0.738 4.728 3.960 0.051 0.000 0.291 46 G C -1.550 173.265 174.900 -0.142 0.000 1.456 46 G CA -0.437 44.602 45.100 -0.102 0.000 0.804 46 G HN 0.732 nan 8.290 nan 0.000 0.499 47 R N -1.078 119.377 120.500 -0.075 0.000 2.734 47 R HA 0.919 5.290 4.340 0.051 0.000 0.271 47 R C -0.064 176.218 176.300 -0.030 0.000 1.021 47 R CA -0.276 55.786 56.100 -0.062 0.000 0.893 47 R CB 1.103 31.366 30.300 -0.062 0.000 1.244 47 R HN 1.710 nan 8.270 nan 0.000 0.464 48 G N 0.033 108.816 108.800 -0.027 0.000 2.663 48 G HA2 0.288 4.279 3.960 0.051 0.000 0.299 48 G HA3 0.288 4.279 3.960 0.051 0.000 0.299 48 G C -0.665 174.176 174.900 -0.098 0.000 1.372 48 G CA -1.002 44.072 45.100 -0.043 0.000 0.781 48 G HN 0.460 nan 8.290 nan 0.000 0.491 49 K N -1.198 119.073 120.400 -0.216 0.000 2.074 49 K HA -0.126 4.224 4.320 0.051 0.000 0.209 49 K C 1.394 177.711 176.600 -0.472 0.000 1.048 49 K CA 2.054 58.071 56.287 -0.449 0.000 0.926 49 K CB -0.212 31.801 32.500 -0.812 0.000 0.713 49 K HN 0.507 nan 8.250 nan 0.000 0.444 50 Y N -0.689 119.620 120.300 0.014 0.000 2.467 50 Y HA 0.171 4.752 4.550 0.051 0.000 0.250 50 Y C 0.357 176.285 175.900 0.047 0.000 1.155 50 Y CA -0.475 57.643 58.100 0.030 0.000 1.249 50 Y CB 0.689 39.165 38.460 0.027 0.000 1.146 50 Y HN -0.069 nan 8.280 nan 0.000 0.524 51 S N -1.294 114.488 115.700 0.136 0.000 2.587 51 S HA 0.536 5.036 4.470 0.051 0.000 0.269 51 S C -1.260 173.378 174.600 0.065 0.000 1.154 51 S CA -1.203 57.071 58.200 0.124 0.000 0.824 51 S CB 2.297 65.587 63.200 0.151 0.000 1.118 51 S HN 0.125 nan 8.310 nan 0.000 0.462 52 E N 0.170 120.417 120.200 0.079 0.000 2.207 52 E HA 0.716 5.097 4.350 0.051 0.000 0.270 52 E C -1.375 175.143 176.600 -0.136 0.000 0.927 52 E CA -1.116 55.249 56.400 -0.059 0.000 0.799 52 E CB 2.200 31.907 29.700 0.012 0.000 1.172 52 E HN 0.452 nan 8.360 nan 0.000 0.404 53 V N 3.218 122.847 119.914 -0.476 0.000 2.577 53 V HA 0.459 4.610 4.120 0.051 0.000 0.303 53 V C -1.262 174.477 176.094 -0.593 0.000 1.042 53 V CA -0.782 61.351 62.300 -0.279 0.000 0.872 53 V CB 0.718 32.490 31.823 -0.086 0.000 0.998 53 V HN 0.509 nan 8.190 nan 0.000 0.423 54 F N 1.228 121.248 119.950 0.116 0.000 2.565 54 F HA 0.506 5.064 4.527 0.051 0.000 0.313 54 F C 0.277 176.159 175.800 0.137 0.000 1.091 54 F CA -0.867 57.199 58.000 0.110 0.000 0.915 54 F CB 1.597 40.652 39.000 0.091 0.000 1.208 54 F HN 0.490 nan 8.300 nan 0.000 0.453 55 E N 1.166 121.552 120.200 0.310 0.000 2.392 55 E HA 0.512 4.893 4.350 0.051 0.000 0.264 55 E C -0.125 176.602 176.600 0.213 0.000 1.024 55 E CA 0.033 56.590 56.400 0.261 0.000 0.903 55 E CB 0.846 30.670 29.700 0.208 0.000 0.963 55 E HN 0.893 nan 8.360 nan 0.000 0.432 56 G N 3.240 112.134 108.800 0.156 0.000 2.921 56 G HA2 0.534 4.525 3.960 0.051 0.000 0.291 56 G HA3 0.534 4.525 3.960 0.051 0.000 0.291 56 G C -1.514 173.430 174.900 0.073 0.000 1.370 56 G CA -0.797 44.372 45.100 0.115 0.000 0.847 56 G HN 0.596 nan 8.290 nan 0.000 0.532 57 I N 0.430 121.054 120.570 0.090 0.000 2.498 57 I HA 0.388 4.588 4.170 0.051 0.000 0.290 57 I C -0.694 175.511 176.117 0.147 0.000 1.032 57 I CA -1.043 60.305 61.300 0.080 0.000 1.073 57 I CB 2.006 40.026 38.000 0.033 0.000 1.251 57 I HN 0.396 nan 8.210 nan 0.000 0.426 58 N N 6.285 125.087 118.700 0.170 0.000 2.416 58 N HA 0.003 4.773 4.740 0.051 0.000 0.265 58 N C 1.061 176.564 175.510 -0.013 0.000 1.195 58 N CA 0.144 53.263 53.050 0.114 0.000 0.943 58 N CB 1.337 39.930 38.487 0.177 0.000 1.115 58 N HN 0.611 nan 8.380 nan 0.000 0.481 59 V N 2.373 122.233 119.914 -0.092 0.000 2.626 59 V HA -0.189 3.961 4.120 0.051 0.000 0.252 59 V C 1.409 177.467 176.094 -0.061 0.000 1.067 59 V CA 1.620 63.878 62.300 -0.070 0.000 1.081 59 V CB -0.696 31.079 31.823 -0.080 0.000 0.686 59 V HN 0.514 nan 8.190 nan 0.000 0.468 60 N N 3.244 121.897 118.700 -0.079 0.000 2.039 60 N HA -0.185 4.586 4.740 0.051 0.000 0.193 60 N C 1.495 176.992 175.510 -0.021 0.000 1.044 60 N CA 2.143 55.164 53.050 -0.049 0.000 0.847 60 N CB -0.603 37.855 38.487 -0.050 0.000 1.030 60 N HN 0.841 nan 8.380 nan 0.000 0.422 61 N N -0.989 117.707 118.700 -0.007 0.000 2.254 61 N HA 0.097 4.868 4.740 0.051 0.000 0.190 61 N C -0.440 175.077 175.510 0.012 0.000 1.107 61 N CA -0.084 52.972 53.050 0.009 0.000 0.869 61 N CB -0.054 38.447 38.487 0.024 0.000 0.983 61 N HN 0.096 nan 8.380 nan 0.000 0.487 62 N N -0.763 117.942 118.700 0.009 0.000 2.778 62 N HA -0.190 4.580 4.740 0.051 0.000 0.249 62 N C -0.962 174.557 175.510 0.014 0.000 1.069 62 N CA 0.968 54.023 53.050 0.009 0.000 0.831 62 N CB -0.982 37.506 38.487 0.002 0.000 1.142 62 N HN 0.467 nan 8.380 nan 0.000 0.573 63 E N 1.587 121.806 120.200 0.031 0.000 2.418 63 E HA 0.171 4.552 4.350 0.051 0.000 0.261 63 E C 0.412 177.027 176.600 0.025 0.000 1.070 63 E CA 0.371 56.794 56.400 0.038 0.000 0.931 63 E CB 0.602 30.345 29.700 0.072 0.000 0.954 63 E HN 0.108 nan 8.360 nan 0.000 0.439 64 K N 0.892 121.279 120.400 -0.021 0.000 2.138 64 K HA 0.402 4.753 4.320 0.051 0.000 0.251 64 K C -0.332 176.311 176.600 0.070 0.000 1.015 64 K CA -0.439 55.798 56.287 -0.083 0.000 0.917 64 K CB 0.435 32.673 32.500 -0.436 0.000 1.021 64 K HN 0.711 nan 8.250 nan 0.000 0.485 65 C N -1.127 118.239 119.300 0.110 0.000 3.340 65 C HA 0.649 5.139 4.460 0.051 0.000 0.333 65 C C -1.130 174.028 174.990 0.281 0.000 1.464 65 C CA -1.217 57.923 59.018 0.204 0.000 1.337 65 C CB 0.469 28.282 27.740 0.121 0.000 1.740 65 C HN 0.539 nan 8.230 nan 0.000 0.450 66 I N 1.571 122.318 120.570 0.295 0.000 2.474 66 I HA 0.538 4.738 4.170 0.051 0.000 0.294 66 I C -0.493 175.783 176.117 0.264 0.000 1.005 66 I CA -0.738 60.755 61.300 0.322 0.000 1.113 66 I CB 1.623 39.834 38.000 0.351 0.000 1.289 66 I HN 0.660 nan 8.210 nan 0.000 0.436 67 I N 5.540 126.273 120.570 0.272 0.000 2.418 67 I HA 0.345 4.546 4.170 0.051 0.000 0.287 67 I C -0.031 176.287 176.117 0.335 0.000 1.008 67 I CA -0.703 60.734 61.300 0.228 0.000 1.104 67 I CB 1.780 39.902 38.000 0.203 0.000 1.264 67 I HN 0.430 nan 8.210 nan 0.000 0.438 68 K N 8.235 128.799 120.400 0.273 0.000 2.449 68 K HA 0.548 4.899 4.320 0.051 0.000 0.257 68 K C -1.057 175.686 176.600 0.238 0.000 0.989 68 K CA -0.479 55.985 56.287 0.295 0.000 0.916 68 K CB 0.925 33.676 32.500 0.419 0.000 1.136 68 K HN 0.602 nan 8.250 nan 0.000 0.439 69 I N 6.053 126.793 120.570 0.283 0.000 2.342 69 I HA 0.183 4.383 4.170 0.051 0.000 0.291 69 I C -0.016 176.217 176.117 0.195 0.000 1.010 69 I CA -0.765 60.673 61.300 0.230 0.000 1.308 69 I CB 0.863 39.024 38.000 0.268 0.000 1.400 69 I HN 0.401 nan 8.210 nan 0.000 0.488 70 L N 6.690 128.011 121.223 0.162 0.000 2.357 70 L HA 0.424 4.794 4.340 0.051 0.000 0.273 70 L C 0.315 177.268 176.870 0.139 0.000 1.080 70 L CA -0.801 54.133 54.840 0.156 0.000 0.803 70 L CB 0.610 42.757 42.059 0.147 0.000 1.174 70 L HN 0.547 nan 8.230 nan 0.000 0.443 71 K N 1.840 122.326 120.400 0.143 0.000 2.102 71 K HA 0.346 4.696 4.320 0.051 0.000 0.244 71 K C -2.273 174.398 176.600 0.119 0.000 1.021 71 K CA -1.642 54.717 56.287 0.120 0.000 0.913 71 K CB 0.077 32.641 32.500 0.108 0.000 1.062 71 K HN 0.298 nan 8.250 nan 0.000 0.485 72 P HA -0.067 nan 4.420 nan 0.000 0.261 72 P C -1.117 176.244 177.300 0.102 0.000 1.183 72 P CA 0.086 63.237 63.100 0.085 0.000 0.761 72 P CB 0.479 32.217 31.700 0.065 0.000 0.785 73 V N 3.885 123.855 119.914 0.093 0.000 2.841 73 V HA 0.361 4.511 4.120 0.051 0.000 0.310 73 V C -0.387 175.752 176.094 0.075 0.000 1.090 73 V CA -1.188 61.165 62.300 0.088 0.000 0.930 73 V CB 2.091 33.962 31.823 0.081 0.000 1.014 73 V HN 0.322 nan 8.190 nan 0.000 0.425 74 K N 3.873 124.312 120.400 0.066 0.000 2.489 74 K HA 0.063 4.414 4.320 0.051 0.000 0.278 74 K C 1.253 177.899 176.600 0.076 0.000 1.000 74 K CA 0.626 56.953 56.287 0.066 0.000 1.012 74 K CB 0.507 33.045 32.500 0.062 0.000 0.903 74 K HN 0.747 nan 8.250 nan 0.000 0.485 75 K N 3.521 123.970 120.400 0.082 0.000 2.049 75 K HA -0.348 4.002 4.320 0.051 0.000 0.219 75 K C 1.716 178.381 176.600 0.109 0.000 1.056 75 K CA 2.075 58.419 56.287 0.095 0.000 0.946 75 K CB -0.026 32.524 32.500 0.083 0.000 0.723 75 K HN 0.504 nan 8.250 nan 0.000 0.453 76 K N 0.859 121.330 120.400 0.118 0.000 2.001 76 K HA -0.238 4.113 4.320 0.051 0.000 0.214 76 K C 2.298 179.006 176.600 0.180 0.000 1.050 76 K CA 2.020 58.416 56.287 0.181 0.000 0.934 76 K CB -0.181 32.421 32.500 0.170 0.000 0.718 76 K HN 0.128 nan 8.250 nan 0.000 0.443 77 K N 0.580 121.040 120.400 0.099 0.000 2.074 77 K HA -0.197 4.153 4.320 0.051 0.000 0.209 77 K C 2.218 178.819 176.600 0.001 0.000 1.048 77 K CA 1.718 58.021 56.287 0.026 0.000 0.926 77 K CB -0.216 32.276 32.500 -0.012 0.000 0.713 77 K HN 0.225 nan 8.250 nan 0.000 0.444 78 I N 1.215 121.809 120.570 0.041 0.000 2.353 78 I HA -0.194 4.007 4.170 0.051 0.000 0.248 78 I C 1.624 177.761 176.117 0.033 0.000 1.119 78 I CA 1.451 62.775 61.300 0.040 0.000 1.417 78 I CB 0.020 38.067 38.000 0.079 0.000 1.078 78 I HN 0.038 nan 8.210 nan 0.000 0.421 79 K N 0.233 120.676 120.400 0.070 0.000 2.147 79 K HA -0.216 4.135 4.320 0.051 0.000 0.205 79 K C 2.300 178.940 176.600 0.066 0.000 1.049 79 K CA 1.457 57.800 56.287 0.093 0.000 0.936 79 K CB -0.289 32.322 32.500 0.186 0.000 0.722 79 K HN 0.369 nan 8.250 nan 0.000 0.446 80 R N 1.683 122.119 120.500 -0.108 0.000 2.061 80 R HA -0.188 4.182 4.340 0.051 0.000 0.230 80 R C 2.258 178.442 176.300 -0.194 0.000 1.140 80 R CA 1.887 57.680 56.100 -0.511 0.000 0.940 80 R CB -0.118 29.725 30.300 -0.762 0.000 0.839 80 R HN 0.210 nan 8.270 nan 0.000 0.429 81 E N 0.458 120.590 120.200 -0.114 0.000 2.035 81 E HA -0.251 4.130 4.350 0.051 0.000 0.204 81 E C 1.996 178.587 176.600 -0.015 0.000 1.025 81 E CA 2.290 58.672 56.400 -0.029 0.000 0.835 81 E CB -0.242 29.467 29.700 0.015 0.000 0.764 81 E HN 0.460 nan 8.360 nan 0.000 0.457 82 I N 0.589 121.150 120.570 -0.015 0.000 2.194 82 I HA -0.285 3.916 4.170 0.051 0.000 0.246 82 I C 2.639 178.730 176.117 -0.043 0.000 1.093 82 I CA 1.315 62.594 61.300 -0.034 0.000 1.355 82 I CB -0.426 37.535 38.000 -0.066 0.000 1.046 82 I HN 0.105 nan 8.210 nan 0.000 0.413 83 K N 1.649 122.043 120.400 -0.009 0.000 2.063 83 K HA -0.132 4.219 4.320 0.051 0.000 0.208 83 K C 1.839 178.417 176.600 -0.037 0.000 1.048 83 K CA 1.689 57.990 56.287 0.023 0.000 0.928 83 K CB -0.433 32.170 32.500 0.172 0.000 0.713 83 K HN 0.272 nan 8.250 nan 0.000 0.442 84 I N 0.046 120.560 120.570 -0.094 0.000 2.202 84 I HA -0.241 3.960 4.170 0.051 0.000 0.242 84 I C 2.064 178.023 176.117 -0.264 0.000 1.091 84 I CA 0.871 62.026 61.300 -0.242 0.000 1.368 84 I CB -0.133 37.708 38.000 -0.264 0.000 1.058 84 I HN 0.109 nan 8.210 nan 0.000 0.410 85 L N -0.023 121.076 121.223 -0.207 0.000 2.081 85 L HA -0.302 4.068 4.340 0.051 0.000 0.212 85 L C 2.591 179.369 176.870 -0.153 0.000 1.080 85 L CA 1.627 56.339 54.840 -0.215 0.000 0.754 85 L CB -0.533 41.493 42.059 -0.056 0.000 0.893 85 L HN 0.362 nan 8.230 nan 0.000 0.433 86 Q N -0.714 119.023 119.800 -0.105 0.000 2.083 86 Q HA -0.146 4.225 4.340 0.051 0.000 0.198 86 Q C 2.012 177.980 176.000 -0.053 0.000 0.969 86 Q CA 1.155 56.916 55.803 -0.070 0.000 0.838 86 Q CB -0.071 28.632 28.738 -0.058 0.000 0.900 86 Q HN 0.437 nan 8.270 nan 0.000 0.436 87 N N 0.498 119.154 118.700 -0.073 0.000 2.205 87 N HA -0.127 4.644 4.740 0.051 0.000 0.186 87 N C 1.343 176.877 175.510 0.039 0.000 1.015 87 N CA 1.112 54.154 53.050 -0.014 0.000 0.862 87 N CB 0.043 38.453 38.487 -0.129 0.000 0.986 87 N HN 0.236 nan 8.380 nan 0.000 0.429 88 L N -0.729 120.459 121.223 -0.059 0.000 2.616 88 L HA 0.208 4.578 4.340 0.051 0.000 0.229 88 L C 0.449 177.293 176.870 -0.043 0.000 1.110 88 L CA -0.391 54.445 54.840 -0.007 0.000 0.884 88 L CB 0.385 42.280 42.059 -0.273 0.000 1.115 88 L HN 0.038 nan 8.230 nan 0.000 0.481 89 C N 1.735 120.992 119.300 -0.071 0.000 2.517 89 C HA 0.283 4.774 4.460 0.051 0.000 0.403 89 C C 1.803 176.758 174.990 -0.058 0.000 1.467 89 C CA 1.105 60.085 59.018 -0.063 0.000 1.542 89 C CB -1.155 26.563 27.740 -0.037 0.000 2.482 89 C HN 0.877 nan 8.230 nan 0.000 0.610 90 G N 4.317 113.058 108.800 -0.099 0.000 2.213 90 G HA2 -0.083 3.908 3.960 0.051 0.000 0.226 90 G HA3 -0.083 3.908 3.960 0.051 0.000 0.226 90 G C 0.489 175.225 174.900 -0.273 0.000 0.992 90 G CA 0.177 45.201 45.100 -0.127 0.000 0.632 90 G HN 1.414 nan 8.290 nan 0.000 0.511 91 G N 0.900 109.414 108.800 -0.476 0.000 2.606 91 G HA2 0.560 4.551 3.960 0.051 0.000 0.252 91 G HA3 0.560 4.551 3.960 0.051 0.000 0.252 91 G C -1.758 172.779 174.900 -0.605 0.000 1.206 91 G CA -0.346 44.090 45.100 -1.107 0.000 0.861 91 G HN 0.260 nan 8.290 nan 0.000 0.561 92 P HA 0.058 nan 4.420 nan 0.000 0.267 92 P C -0.141 177.044 177.300 -0.191 0.000 1.205 92 P CA -0.202 62.733 63.100 -0.274 0.000 0.765 92 P CB 0.569 32.133 31.700 -0.227 0.000 0.828 93 N N 0.093 118.720 118.700 -0.122 0.000 2.661 93 N HA -0.155 4.615 4.740 0.051 0.000 0.249 93 N C -0.050 175.448 175.510 -0.021 0.000 1.142 93 N CA 1.023 54.033 53.050 -0.065 0.000 0.727 93 N CB -1.256 37.191 38.487 -0.067 0.000 1.099 93 N HN 0.447 nan 8.380 nan 0.000 0.558 94 I N 0.699 121.239 120.570 -0.050 0.000 2.342 94 I HA 0.173 4.373 4.170 0.051 0.000 0.291 94 I C 1.347 177.462 176.117 -0.003 0.000 1.010 94 I CA -0.813 60.491 61.300 0.006 0.000 1.308 94 I CB 1.072 39.002 38.000 -0.116 0.000 1.400 94 I HN -0.210 nan 8.210 nan 0.000 0.488 95 V N 8.006 127.962 119.914 0.071 0.000 2.681 95 V HA -0.115 4.036 4.120 0.051 0.000 0.306 95 V C 0.791 176.918 176.094 0.055 0.000 1.077 95 V CA 0.381 62.702 62.300 0.035 0.000 1.224 95 V CB 0.012 31.812 31.823 -0.039 0.000 0.879 95 V HN 0.646 nan 8.190 nan 0.000 0.494 96 K N 6.274 126.741 120.400 0.112 0.000 2.262 96 K HA 0.309 4.659 4.320 0.051 0.000 0.282 96 K C -0.539 176.236 176.600 0.291 0.000 1.066 96 K CA -0.672 55.697 56.287 0.137 0.000 0.901 96 K CB 1.269 33.819 32.500 0.082 0.000 1.089 96 K HN 0.515 nan 8.250 nan 0.000 0.476 97 L N 4.478 125.827 121.223 0.211 0.000 2.367 97 L HA 0.034 4.405 4.340 0.051 0.000 0.275 97 L C 0.379 177.219 176.870 -0.050 0.000 1.129 97 L CA 0.254 55.110 54.840 0.026 0.000 0.839 97 L CB 0.600 42.633 42.059 -0.044 0.000 1.133 97 L HN 0.584 nan 8.230 nan 0.000 0.453 98 L N 2.975 124.118 121.223 -0.134 0.000 2.467 98 L HA 0.444 4.815 4.340 0.051 0.000 0.213 98 L C 0.085 176.903 176.870 -0.087 0.000 1.053 98 L CA 0.682 55.476 54.840 -0.076 0.000 0.847 98 L CB -0.383 41.642 42.059 -0.056 0.000 1.075 98 L HN 0.684 nan 8.230 nan 0.000 0.479 99 D N -1.892 118.408 120.400 -0.167 0.000 2.653 99 D HA 0.459 5.130 4.640 0.051 0.000 0.258 99 D C -1.331 174.877 176.300 -0.153 0.000 1.252 99 D CA -0.269 53.668 54.000 -0.105 0.000 0.777 99 D CB 2.086 42.866 40.800 -0.034 0.000 1.339 99 D HN -0.195 nan 8.370 nan 0.000 0.422 100 I N 1.225 121.754 120.570 -0.068 0.000 2.498 100 I HA 0.601 4.801 4.170 0.051 0.000 0.290 100 I C -0.139 176.102 176.117 0.206 0.000 1.032 100 I CA -0.962 60.322 61.300 -0.025 0.000 1.073 100 I CB 1.958 39.849 38.000 -0.183 0.000 1.251 100 I HN 0.213 nan 8.210 nan 0.000 0.426 101 V N 3.013 123.118 119.914 0.319 0.000 3.181 101 V HA 0.821 4.972 4.120 0.051 0.000 0.308 101 V C -1.252 174.999 176.094 0.262 0.000 1.214 101 V CA -0.953 61.567 62.300 0.367 0.000 1.053 101 V CB 2.409 34.372 31.823 0.233 0.000 1.069 101 V HN 0.912 nan 8.190 nan 0.000 0.441 102 R N -0.054 120.462 120.500 0.026 0.000 2.626 102 R HA 0.610 4.980 4.340 0.051 0.000 0.274 102 R C -1.535 174.690 176.300 -0.125 0.000 1.031 102 R CA -0.670 55.330 56.100 -0.167 0.000 0.898 102 R CB 1.605 31.518 30.300 -0.646 0.000 1.222 102 R HN 0.748 nan 8.270 nan 0.000 0.455 103 D N 1.782 122.133 120.400 -0.081 0.000 2.401 103 D HA -0.014 4.656 4.640 0.051 0.000 0.254 103 D C 0.497 176.747 176.300 -0.084 0.000 1.192 103 D CA 0.290 54.260 54.000 -0.050 0.000 0.885 103 D CB 1.306 42.098 40.800 -0.013 0.000 1.147 103 D HN 0.489 nan 8.370 nan 0.000 0.478 104 Q N 2.059 121.823 119.800 -0.061 0.000 2.061 104 Q HA -0.175 4.195 4.340 0.051 0.000 0.204 104 Q C 1.398 177.382 176.000 -0.025 0.000 0.984 104 Q CA 1.628 57.390 55.803 -0.067 0.000 0.846 104 Q CB -0.490 28.223 28.738 -0.042 0.000 0.902 104 Q HN 0.720 nan 8.270 nan 0.000 0.421 105 H N -0.574 118.458 119.070 -0.064 0.000 2.270 105 H HA -0.059 4.528 4.556 0.051 0.000 0.299 105 H C 1.837 177.136 175.328 -0.049 0.000 1.077 105 H CA 2.267 58.286 56.048 -0.049 0.000 1.294 105 H CB -0.135 29.606 29.762 -0.035 0.000 1.371 105 H HN 0.293 nan 8.280 nan 0.000 0.491 106 S N -1.316 114.336 115.700 -0.080 0.000 2.524 106 S HA 0.122 4.623 4.470 0.051 0.000 0.216 106 S C 0.972 175.507 174.600 -0.108 0.000 0.987 106 S CA 0.453 58.579 58.200 -0.125 0.000 0.909 106 S CB 0.367 63.557 63.200 -0.017 0.000 0.781 106 S HN 0.416 nan 8.310 nan 0.000 0.521 107 K N 1.264 121.592 120.400 -0.121 0.000 3.472 107 K HA -0.133 4.218 4.320 0.051 0.000 0.315 107 K C 0.151 176.685 176.600 -0.110 0.000 1.320 107 K CA 1.217 57.410 56.287 -0.157 0.000 0.962 107 K CB -2.811 29.602 32.500 -0.144 0.000 1.251 107 K HN 0.850 nan 8.250 nan 0.000 0.443 108 T N -0.042 114.481 114.554 -0.052 0.000 2.829 108 T HA 0.365 4.745 4.350 0.051 0.000 0.293 108 T C -2.103 172.607 174.700 0.018 0.000 0.970 108 T CA -1.295 60.806 62.100 0.002 0.000 1.168 108 T CB 0.874 69.759 68.868 0.030 0.000 0.911 108 T HN -0.086 nan 8.240 nan 0.000 0.535 109 P HA 0.445 nan 4.420 nan 0.000 0.278 109 P C -0.807 176.580 177.300 0.146 0.000 1.238 109 P CA -0.633 62.564 63.100 0.161 0.000 0.794 109 P CB 1.002 32.861 31.700 0.265 0.000 0.955 110 S N 1.367 117.156 115.700 0.150 0.000 2.557 110 S HA 0.510 5.010 4.470 0.051 0.000 0.291 110 S C -0.527 174.091 174.600 0.030 0.000 1.116 110 S CA -0.647 57.612 58.200 0.098 0.000 0.992 110 S CB 0.637 63.885 63.200 0.080 0.000 1.028 110 S HN 0.255 nan 8.310 nan 0.000 0.484 111 L N 3.815 125.007 121.223 -0.051 0.000 2.295 111 L HA 0.541 4.912 4.340 0.051 0.000 0.285 111 L C -0.808 175.755 176.870 -0.511 0.000 1.035 111 L CA -0.824 53.837 54.840 -0.297 0.000 0.806 111 L CB 0.849 42.722 42.059 -0.309 0.000 1.214 111 L HN 0.421 nan 8.230 nan 0.000 0.426 112 I N 3.333 123.534 120.570 -0.615 0.000 2.377 112 I HA 0.438 4.638 4.170 0.051 0.000 0.293 112 I C -0.276 175.449 176.117 -0.652 0.000 0.987 112 I CA -0.343 60.615 61.300 -0.570 0.000 1.185 112 I CB 1.145 38.748 38.000 -0.662 0.000 1.341 112 I HN 0.289 nan 8.210 nan 0.000 0.455 113 F N 2.778 122.705 119.950 -0.040 0.000 2.577 113 F HA 0.352 4.910 4.527 0.052 0.000 0.318 113 F C 0.640 176.463 175.800 0.038 0.000 1.065 113 F CA -1.115 56.889 58.000 0.007 0.000 0.929 113 F CB 0.972 39.995 39.000 0.038 0.000 1.237 113 F HN 0.539 nan 8.300 nan 0.000 0.468 114 E N 0.927 121.286 120.200 0.265 0.000 2.641 114 E HA -0.207 4.174 4.350 0.051 0.000 0.272 114 E C -1.480 175.267 176.600 0.245 0.000 0.990 114 E CA 0.063 56.589 56.400 0.210 0.000 0.971 114 E CB 0.432 30.222 29.700 0.150 0.000 0.967 114 E HN 0.625 nan 8.360 nan 0.000 0.464 115 Y N 3.028 123.393 120.300 0.109 0.000 2.327 115 Y HA 0.387 4.968 4.550 0.052 0.000 0.336 115 Y C -0.976 174.968 175.900 0.074 0.000 1.035 115 Y CA -0.749 57.408 58.100 0.096 0.000 1.165 115 Y CB 1.030 39.543 38.460 0.088 0.000 1.181 115 Y HN 0.353 nan 8.280 nan 0.000 0.494 116 V N 6.290 125.832 119.914 -0.621 0.000 2.513 116 V HA 0.218 4.368 4.120 0.051 0.000 0.299 116 V C -0.508 175.069 176.094 -0.861 0.000 1.035 116 V CA -1.092 60.894 62.300 -0.522 0.000 0.889 116 V CB 1.677 33.353 31.823 -0.246 0.000 0.988 116 V HN 0.775 nan 8.190 nan 0.000 0.440 117 N N 3.950 122.358 118.700 -0.486 0.000 2.767 117 N HA 0.143 4.914 4.740 0.051 0.000 0.238 117 N C -0.407 175.041 175.510 -0.103 0.000 1.083 117 N CA -0.071 52.813 53.050 -0.278 0.000 0.964 117 N CB 0.017 38.534 38.487 0.049 0.000 1.252 117 N HN 0.774 nan 8.380 nan 0.000 0.512 118 N N 1.106 119.736 118.700 -0.116 0.000 2.493 118 N HA 0.380 5.150 4.740 0.051 0.000 0.275 118 N C -1.112 174.386 175.510 -0.021 0.000 1.186 118 N CA -0.078 52.933 53.050 -0.065 0.000 0.978 118 N CB 0.826 39.264 38.487 -0.082 0.000 1.184 118 N HN 0.198 nan 8.380 nan 0.000 0.487 119 T N 1.147 115.688 114.554 -0.021 0.000 2.807 119 T HA 0.175 4.555 4.350 0.051 0.000 0.279 119 T C -0.910 173.761 174.700 -0.047 0.000 0.993 119 T CA -0.515 61.573 62.100 -0.021 0.000 0.970 119 T CB 0.897 69.760 68.868 -0.010 0.000 0.950 119 T HN 0.537 nan 8.240 nan 0.000 0.441 120 D N 1.329 121.690 120.400 -0.066 0.000 2.488 120 D HA 0.022 4.692 4.640 0.051 0.000 0.238 120 D C 1.235 177.417 176.300 -0.198 0.000 1.138 120 D CA -0.234 53.702 54.000 -0.106 0.000 0.873 120 D CB 0.351 41.057 40.800 -0.156 0.000 1.183 120 D HN 0.510 nan 8.370 nan 0.000 0.458 121 F N 3.340 123.046 119.950 -0.406 0.000 2.202 121 F HA -0.088 4.470 4.527 0.052 0.000 0.301 121 F C 1.802 177.222 175.800 -0.634 0.000 1.082 121 F CA 0.838 58.361 58.000 -0.795 0.000 1.313 121 F CB -0.310 37.985 39.000 -1.175 0.000 1.024 121 F HN 0.210 nan 8.300 nan 0.000 0.495 122 K N 1.075 120.749 120.400 -1.210 0.000 2.217 122 K HA 0.035 4.385 4.320 0.051 0.000 0.202 122 K C 1.931 178.283 176.600 -0.414 0.000 1.051 122 K CA 1.123 56.861 56.287 -0.916 0.000 0.952 122 K CB -0.244 31.729 32.500 -0.878 0.000 0.736 122 K HN 0.409 nan 8.250 nan 0.000 0.453 123 V N 0.631 120.357 119.914 -0.313 0.000 2.949 123 V HA -0.105 4.046 4.120 0.051 0.000 0.245 123 V C 2.115 178.153 176.094 -0.092 0.000 1.086 123 V CA 0.515 62.719 62.300 -0.160 0.000 1.097 123 V CB -0.143 31.608 31.823 -0.121 0.000 0.762 123 V HN 0.105 nan 8.190 nan 0.000 0.470 124 L N -0.441 120.725 121.223 -0.095 0.000 2.022 124 L HA -0.027 4.343 4.340 0.051 0.000 0.204 124 L C 2.472 179.405 176.870 0.104 0.000 1.076 124 L CA 2.087 56.917 54.840 -0.016 0.000 0.749 124 L CB -0.906 41.141 42.059 -0.019 0.000 0.903 124 L HN 0.260 nan 8.230 nan 0.000 0.439 125 Y N 0.571 120.819 120.300 -0.087 0.000 2.062 125 Y HA -0.201 4.381 4.550 0.054 0.000 0.276 125 Y C -0.238 175.645 175.900 -0.029 0.000 1.189 125 Y CA 1.579 59.653 58.100 -0.044 0.000 1.130 125 Y CB -2.898 35.568 38.460 0.010 0.000 0.959 125 Y HN 0.327 nan 8.280 nan 0.000 0.499 126 P HA -0.071 nan 4.420 nan 0.000 0.236 126 P C 1.190 178.537 177.300 0.078 0.000 1.172 126 P CA 1.989 65.139 63.100 0.083 0.000 0.759 126 P CB -0.418 31.307 31.700 0.041 0.000 0.843 127 T N -5.061 109.535 114.554 0.071 0.000 3.040 127 T HA 0.162 4.543 4.350 0.051 0.000 0.250 127 T C 0.685 175.442 174.700 0.095 0.000 1.058 127 T CA -0.171 61.974 62.100 0.075 0.000 0.988 127 T CB -0.498 68.409 68.868 0.065 0.000 0.993 127 T HN -0.056 nan 8.240 nan 0.000 0.519 128 L N 3.961 125.230 121.223 0.076 0.000 2.455 128 L HA 0.248 4.618 4.340 0.051 0.000 0.272 128 L C 1.175 178.117 176.870 0.119 0.000 1.174 128 L CA -0.354 54.540 54.840 0.089 0.000 0.869 128 L CB 0.467 42.540 42.059 0.023 0.000 1.130 128 L HN 0.415 nan 8.230 nan 0.000 0.474 129 T N -1.801 112.844 114.554 0.152 0.000 2.828 129 T HA 0.006 4.387 4.350 0.051 0.000 0.290 129 T C 0.876 175.649 174.700 0.122 0.000 1.019 129 T CA -0.499 61.690 62.100 0.149 0.000 1.031 129 T CB 1.252 70.212 68.868 0.153 0.000 1.001 129 T HN 0.698 nan 8.240 nan 0.000 0.531 130 D N -0.080 120.387 120.400 0.111 0.000 2.154 130 D HA -0.290 4.380 4.640 0.051 0.000 0.190 130 D C 1.550 177.897 176.300 0.078 0.000 1.003 130 D CA 1.947 55.989 54.000 0.070 0.000 0.849 130 D CB -0.460 40.377 40.800 0.062 0.000 0.942 130 D HN 0.715 nan 8.370 nan 0.000 0.446 131 Y N 0.862 121.155 120.300 -0.012 0.000 2.224 131 Y HA -0.141 4.440 4.550 0.052 0.000 0.289 131 Y C 1.846 177.757 175.900 0.017 0.000 1.146 131 Y CA 1.878 59.956 58.100 -0.038 0.000 1.182 131 Y CB -0.295 38.131 38.460 -0.058 0.000 0.983 131 Y HN 0.001 nan 8.280 nan 0.000 0.524 132 D N 0.203 120.651 120.400 0.079 0.000 2.117 132 D HA -0.203 4.468 4.640 0.051 0.000 0.197 132 D C 2.354 178.736 176.300 0.136 0.000 0.987 132 D CA 1.731 55.791 54.000 0.100 0.000 0.829 132 D CB -0.292 40.672 40.800 0.273 0.000 0.961 132 D HN 0.435 nan 8.370 nan 0.000 0.460 133 I N 0.922 121.554 120.570 0.103 0.000 2.163 133 I HA -0.289 3.911 4.170 0.051 0.000 0.243 133 I C 2.553 178.764 176.117 0.157 0.000 1.085 133 I CA 1.171 62.542 61.300 0.118 0.000 1.347 133 I CB -0.135 37.912 38.000 0.078 0.000 1.044 133 I HN -0.049 nan 8.210 nan 0.000 0.408 134 R N -0.269 120.243 120.500 0.019 0.000 2.083 134 R HA -0.244 4.126 4.340 0.051 0.000 0.237 134 R C 2.416 178.733 176.300 0.029 0.000 1.137 134 R CA 2.036 58.107 56.100 -0.049 0.000 0.951 134 R CB -0.863 29.151 30.300 -0.478 0.000 0.851 134 R HN 0.340 nan 8.270 nan 0.000 0.434 135 Y N 0.596 120.658 120.300 -0.398 0.000 2.081 135 Y HA -0.328 4.255 4.550 0.055 0.000 0.280 135 Y C 1.919 177.659 175.900 -0.266 0.000 1.163 135 Y CA 1.646 59.466 58.100 -0.466 0.000 1.135 135 Y CB -0.385 37.633 38.460 -0.738 0.000 0.970 135 Y HN 0.005 nan 8.280 nan 0.000 0.498 136 Y N -0.472 119.821 120.300 -0.012 0.000 2.263 136 Y HA -0.190 4.391 4.550 0.051 0.000 0.292 136 Y C 2.474 178.309 175.900 -0.109 0.000 1.130 136 Y CA 0.954 58.999 58.100 -0.092 0.000 1.179 136 Y CB -0.445 38.018 38.460 0.005 0.000 0.998 136 Y HN 0.138 nan 8.280 nan 0.000 0.532 137 I N -1.079 119.572 120.570 0.135 0.000 2.179 137 I HA -0.365 3.835 4.170 0.051 0.000 0.242 137 I C 2.192 178.255 176.117 -0.090 0.000 1.088 137 I CA 1.671 63.028 61.300 0.094 0.000 1.357 137 I CB -1.393 36.766 38.000 0.264 0.000 1.051 137 I HN 0.235 nan 8.210 nan 0.000 0.409 138 Y N 2.371 122.473 120.300 -0.330 0.000 2.102 138 Y HA -0.297 4.270 4.550 0.029 0.000 0.280 138 Y C 2.665 178.298 175.900 -0.444 0.000 1.178 138 Y CA 1.984 59.712 58.100 -0.620 0.000 1.146 138 Y CB -0.096 37.990 38.460 -0.622 0.000 0.968 138 Y HN 0.191 nan 8.280 nan 0.000 0.504 139 E N -0.179 119.833 120.200 -0.314 0.000 2.085 139 E HA -0.235 4.146 4.350 0.051 0.000 0.194 139 E C 2.203 178.659 176.600 -0.240 0.000 0.994 139 E CA 1.373 57.589 56.400 -0.306 0.000 0.801 139 E CB -0.800 28.730 29.700 -0.283 0.000 0.743 139 E HN 0.474 nan 8.360 nan 0.000 0.453 140 L N 0.912 122.026 121.223 -0.181 0.000 2.046 140 L HA -0.120 4.250 4.340 0.051 0.000 0.208 140 L C 2.321 179.063 176.870 -0.214 0.000 1.077 140 L CA 1.319 56.062 54.840 -0.161 0.000 0.747 140 L CB -0.609 41.381 42.059 -0.115 0.000 0.896 140 L HN 0.063 nan 8.230 nan 0.000 0.432 141 L N -0.596 120.458 121.223 -0.281 0.000 2.043 141 L HA -0.296 4.074 4.340 0.051 0.000 0.212 141 L C 2.608 179.272 176.870 -0.344 0.000 1.075 141 L CA 1.596 56.240 54.840 -0.326 0.000 0.752 141 L CB -0.665 41.133 42.059 -0.435 0.000 0.891 141 L HN 0.290 nan 8.230 nan 0.000 0.432 142 K N -0.041 120.109 120.400 -0.416 0.000 2.059 142 K HA -0.255 4.096 4.320 0.051 0.000 0.212 142 K C 2.221 178.723 176.600 -0.164 0.000 1.050 142 K CA 1.722 57.823 56.287 -0.310 0.000 0.927 142 K CB -0.413 31.902 32.500 -0.308 0.000 0.714 142 K HN 0.347 nan 8.250 nan 0.000 0.447 143 A N 1.515 124.251 122.820 -0.141 0.000 1.883 143 A HA -0.161 4.190 4.320 0.051 0.000 0.217 143 A C 2.195 179.746 177.584 -0.056 0.000 1.186 143 A CA 1.350 53.361 52.037 -0.043 0.000 0.624 143 A CB -0.692 18.296 19.000 -0.020 0.000 0.822 143 A HN 0.170 nan 8.150 nan 0.000 0.444 144 L N -0.800 120.309 121.223 -0.189 0.000 1.970 144 L HA -0.240 4.131 4.340 0.051 0.000 0.212 144 L C 2.499 179.040 176.870 -0.548 0.000 1.071 144 L CA 2.047 56.645 54.840 -0.403 0.000 0.751 144 L CB -0.709 41.149 42.059 -0.335 0.000 0.889 144 L HN 0.494 nan 8.230 nan 0.000 0.432 145 D N -1.071 119.167 120.400 -0.270 0.000 2.116 145 D HA -0.295 4.375 4.640 0.051 0.000 0.193 145 D C 2.056 178.259 176.300 -0.161 0.000 0.998 145 D CA 1.380 55.298 54.000 -0.136 0.000 0.836 145 D CB -0.123 40.644 40.800 -0.054 0.000 0.951 145 D HN 0.267 nan 8.370 nan 0.000 0.449 146 Y N 0.846 121.018 120.300 -0.213 0.000 2.053 146 Y HA -0.339 4.238 4.550 0.045 0.000 0.277 146 Y C 2.719 178.495 175.900 -0.207 0.000 1.159 146 Y CA 2.299 60.283 58.100 -0.193 0.000 1.125 146 Y CB -0.814 37.557 38.460 -0.148 0.000 0.969 146 Y HN 0.407 nan 8.280 nan 0.000 0.492 147 C N -0.616 118.600 119.300 -0.140 0.000 2.440 147 C HA -0.130 4.361 4.460 0.051 0.000 0.278 147 C C 2.421 177.316 174.990 -0.159 0.000 1.295 147 C CA 1.320 60.259 59.018 -0.132 0.000 1.738 147 C CB -1.858 25.984 27.740 0.171 0.000 1.987 147 C HN 0.654 nan 8.230 nan 0.000 0.492 148 H N 2.237 121.150 119.070 -0.261 0.000 2.352 148 H HA -0.130 4.452 4.556 0.043 0.000 0.299 148 H C 2.670 177.402 175.328 -0.994 0.000 1.097 148 H CA 1.669 57.352 56.048 -0.608 0.000 1.311 148 H CB -0.129 29.284 29.762 -0.583 0.000 1.377 148 H HN 0.724 nan 8.280 nan 0.000 0.504 149 S N 0.762 115.832 115.700 -1.050 0.000 2.442 149 S HA -0.148 4.353 4.470 0.051 0.000 0.236 149 S C 1.610 175.735 174.600 -0.792 0.000 1.007 149 S CA 0.933 58.233 58.200 -1.501 0.000 0.965 149 S CB 0.081 62.699 63.200 -0.969 0.000 0.773 149 S HN 0.366 nan 8.310 nan 0.000 0.504 150 Q N 0.414 119.875 119.800 -0.565 0.000 2.220 150 Q HA 0.332 4.703 4.340 0.051 0.000 0.205 150 Q C 1.170 177.171 176.000 0.002 0.000 0.865 150 Q CA 0.526 56.150 55.803 -0.297 0.000 0.960 150 Q CB 0.308 28.844 28.738 -0.336 0.000 1.097 150 Q HN 0.780 nan 8.270 nan 0.000 0.493 151 G N 1.240 110.065 108.800 0.041 0.000 2.132 151 G HA2 -0.246 3.745 3.960 0.051 0.000 0.234 151 G HA3 -0.246 3.745 3.960 0.051 0.000 0.234 151 G C -0.016 175.097 174.900 0.355 0.000 0.989 151 G CA -0.140 45.155 45.100 0.325 0.000 0.676 151 G HN 0.318 nan 8.290 nan 0.000 0.522 152 I N 0.728 121.470 120.570 0.288 0.000 2.509 152 I HA 0.551 4.751 4.170 0.051 0.000 0.293 152 I C 0.638 177.008 176.117 0.423 0.000 1.020 152 I CA -1.025 60.394 61.300 0.197 0.000 1.088 152 I CB 1.731 39.718 38.000 -0.021 0.000 1.267 152 I HN 0.055 nan 8.210 nan 0.000 0.430 153 M N 4.380 124.164 119.600 0.306 0.000 2.233 153 M HA 0.283 4.794 4.480 0.051 0.000 0.355 153 M C 1.088 177.532 176.300 0.240 0.000 1.191 153 M CA -0.470 55.016 55.300 0.309 0.000 1.101 153 M CB 1.245 33.909 32.600 0.106 0.000 1.592 153 M HN 0.628 nan 8.290 nan 0.000 0.461 154 H N 3.905 123.053 119.070 0.130 0.000 2.343 154 H HA 0.044 4.631 4.556 0.052 0.000 0.303 154 H C 0.410 175.663 175.328 -0.124 0.000 1.068 154 H CA 1.801 57.786 56.048 -0.105 0.000 1.359 154 H CB 0.483 30.028 29.762 -0.361 0.000 1.402 154 H HN 0.773 nan 8.280 nan 0.000 0.515 155 R N -0.000 120.520 120.500 0.034 0.000 3.951 155 R HA -0.181 4.189 4.340 0.051 0.000 0.352 155 R C -0.761 175.510 176.300 -0.049 0.000 1.178 155 R CA 1.006 57.084 56.100 -0.038 0.000 0.949 155 R CB -1.839 28.417 30.300 -0.073 0.000 1.452 155 R HN 0.331 nan 8.270 nan 0.000 0.540 156 D N -0.064 120.373 120.400 0.062 0.000 3.256 156 D HA 0.170 4.841 4.640 0.051 0.000 0.332 156 D C -0.797 175.535 176.300 0.053 0.000 1.327 156 D CA -0.194 53.825 54.000 0.033 0.000 0.735 156 D CB 0.878 41.617 40.800 -0.101 0.000 1.280 156 D HN -0.008 nan 8.370 nan 0.000 0.572 157 V N 2.330 122.219 119.914 -0.043 0.000 2.555 157 V HA 0.429 4.580 4.120 0.051 0.000 0.286 157 V C 0.350 176.195 176.094 -0.414 0.000 1.044 157 V CA 0.562 62.698 62.300 -0.273 0.000 1.026 157 V CB 0.913 32.614 31.823 -0.203 0.000 0.981 157 V HN 0.412 nan 8.190 nan 0.000 0.480 158 K N 3.778 123.879 120.400 -0.498 0.000 2.772 158 K HA 0.413 4.763 4.320 0.051 0.000 0.292 158 K C -2.921 173.373 176.600 -0.510 0.000 1.049 158 K CA -1.292 54.515 56.287 -0.800 0.000 0.846 158 K CB 0.835 32.652 32.500 -1.139 0.000 1.514 158 K HN 0.104 nan 8.250 nan 0.000 0.373 159 P HA -0.204 nan 4.420 nan 0.000 0.215 159 P C 0.686 177.513 177.300 -0.789 0.000 1.157 159 P CA 1.549 64.181 63.100 -0.780 0.000 0.868 159 P CB -0.321 30.506 31.700 -1.454 0.000 0.788 160 H N -1.287 117.311 119.070 -0.787 0.000 2.466 160 H HA -0.090 4.496 4.556 0.050 0.000 0.297 160 H C 0.703 175.875 175.328 -0.259 0.000 1.113 160 H CA 0.935 56.758 56.048 -0.376 0.000 1.273 160 H CB -0.786 28.853 29.762 -0.205 0.000 1.371 160 H HN 0.212 nan 8.280 nan 0.000 0.528 161 N N 0.669 119.269 118.700 -0.167 0.000 2.235 161 N HA 0.096 4.867 4.740 0.051 0.000 0.209 161 N C -0.592 174.781 175.510 -0.227 0.000 1.122 161 N CA 0.099 53.036 53.050 -0.188 0.000 0.845 161 N CB 1.228 39.595 38.487 -0.200 0.000 1.004 161 N HN 0.011 nan 8.380 nan 0.000 0.499 162 V N 2.272 122.061 119.914 -0.209 0.000 2.325 162 V HA 0.339 4.490 4.120 0.051 0.000 0.280 162 V C -0.113 175.907 176.094 -0.123 0.000 1.016 162 V CA -0.575 61.623 62.300 -0.169 0.000 0.818 162 V CB 1.502 33.232 31.823 -0.154 0.000 1.019 162 V HN 0.062 nan 8.190 nan 0.000 0.434 163 M N 5.716 125.252 119.600 -0.107 0.000 2.211 163 M HA 0.536 5.047 4.480 0.051 0.000 0.356 163 M C -0.533 175.721 176.300 -0.075 0.000 1.216 163 M CA 0.054 55.298 55.300 -0.093 0.000 1.134 163 M CB 1.175 33.711 32.600 -0.107 0.000 1.564 163 M HN 0.391 nan 8.290 nan 0.000 0.463 164 I N 1.983 122.506 120.570 -0.078 0.000 2.466 164 I HA 0.188 4.389 4.170 0.051 0.000 0.289 164 I C -0.371 175.735 176.117 -0.019 0.000 1.026 164 I CA -0.647 60.607 61.300 -0.078 0.000 1.078 164 I CB 2.195 40.044 38.000 -0.252 0.000 1.249 164 I HN 0.487 nan 8.210 nan 0.000 0.429 165 D N 4.906 125.337 120.400 0.052 0.000 2.456 165 D HA 0.089 4.759 4.640 0.051 0.000 0.219 165 D C 0.956 177.378 176.300 0.202 0.000 1.126 165 D CA 0.004 54.059 54.000 0.091 0.000 0.890 165 D CB 0.597 41.437 40.800 0.066 0.000 1.025 165 D HN 0.458 nan 8.370 nan 0.000 0.511 166 H N 3.154 122.265 119.070 0.068 0.000 2.421 166 H HA -0.079 4.507 4.556 0.050 0.000 0.298 166 H C 1.473 176.879 175.328 0.130 0.000 1.087 166 H CA 1.815 57.937 56.048 0.123 0.000 1.330 166 H CB 0.412 30.223 29.762 0.081 0.000 1.388 166 H HN 0.596 nan 8.280 nan 0.000 0.526 167 E N -0.246 120.008 120.200 0.089 0.000 2.072 167 E HA -0.083 4.298 4.350 0.051 0.000 0.191 167 E C 1.603 178.219 176.600 0.027 0.000 0.985 167 E CA 0.742 57.146 56.400 0.006 0.000 0.801 167 E CB 0.016 29.737 29.700 0.035 0.000 0.750 167 E HN 0.456 nan 8.360 nan 0.000 0.452 168 L N 0.391 121.662 121.223 0.080 0.000 2.591 168 L HA 0.177 4.548 4.340 0.051 0.000 0.228 168 L C 0.207 177.147 176.870 0.117 0.000 1.133 168 L CA 0.005 54.893 54.840 0.080 0.000 0.880 168 L CB -0.034 42.075 42.059 0.083 0.000 1.033 168 L HN 0.111 nan 8.230 nan 0.000 0.450 169 R N 1.389 121.992 120.500 0.172 0.000 3.301 169 R HA -0.213 4.158 4.340 0.051 0.000 0.249 169 R C -0.106 176.428 176.300 0.391 0.000 0.964 169 R CA 0.721 57.007 56.100 0.310 0.000 0.653 169 R CB -1.806 28.515 30.300 0.035 0.000 1.043 169 R HN 0.471 nan 8.270 nan 0.000 0.454 170 K N 0.051 120.645 120.400 0.324 0.000 2.281 170 K HA 0.783 5.134 4.320 0.051 0.000 0.242 170 K C -0.659 176.077 176.600 0.227 0.000 0.971 170 K CA -1.121 55.313 56.287 0.245 0.000 0.834 170 K CB 2.172 34.753 32.500 0.134 0.000 1.181 170 K HN 0.103 nan 8.250 nan 0.000 0.435 171 L N 0.478 121.788 121.223 0.145 0.000 2.472 171 L HA 0.613 4.983 4.340 0.051 0.000 0.260 171 L C -1.619 175.263 176.870 0.020 0.000 0.963 171 L CA -0.703 54.189 54.840 0.087 0.000 0.829 171 L CB 2.008 44.147 42.059 0.134 0.000 1.348 171 L HN 0.695 nan 8.230 nan 0.000 0.408 172 R N 3.557 124.048 120.500 -0.014 0.000 2.686 172 R HA 0.515 4.885 4.340 0.051 0.000 0.283 172 R C -1.515 174.766 176.300 -0.031 0.000 0.978 172 R CA -0.918 55.173 56.100 -0.015 0.000 0.897 172 R CB 2.105 32.392 30.300 -0.020 0.000 1.192 172 R HN 0.565 nan 8.270 nan 0.000 0.457 173 L N 4.367 125.601 121.223 0.018 0.000 2.281 173 L HA 0.474 4.844 4.340 0.051 0.000 0.285 173 L C -0.127 176.799 176.870 0.094 0.000 1.074 173 L CA -0.182 54.639 54.840 -0.032 0.000 0.817 173 L CB 0.298 42.326 42.059 -0.052 0.000 1.168 173 L HN 0.668 nan 8.230 nan 0.000 0.434 174 I N 0.731 121.236 120.570 -0.107 0.000 3.133 174 I HA 0.644 4.844 4.170 0.051 0.000 0.311 174 I C -0.468 175.515 176.117 -0.224 0.000 1.072 174 I CA -0.839 60.409 61.300 -0.087 0.000 1.015 174 I CB 1.529 39.432 38.000 -0.161 0.000 1.233 174 I HN 0.593 nan 8.210 nan 0.000 0.473 175 D N 2.041 122.368 120.400 -0.122 0.000 3.187 175 D HA -0.196 4.475 4.640 0.051 0.000 0.244 175 D C -0.729 175.381 176.300 -0.316 0.000 1.114 175 D CA 0.667 54.596 54.000 -0.119 0.000 0.920 175 D CB -0.575 40.158 40.800 -0.111 0.000 0.970 175 D HN 0.704 nan 8.370 nan 0.000 0.418 176 W N 0.906 122.152 121.300 -0.091 0.000 3.434 176 W HA 0.375 5.062 4.660 0.046 0.000 0.297 176 W C 2.262 178.658 176.519 -0.205 0.000 1.295 176 W CA 0.161 57.389 57.345 -0.196 0.000 1.731 176 W CB -0.099 29.308 29.460 -0.088 0.000 1.070 176 W HN 0.452 nan 8.180 nan 0.000 0.726 177 G N 0.442 109.205 108.800 -0.062 0.000 2.499 177 G HA2 -0.220 3.770 3.960 0.051 0.000 0.221 177 G HA3 -0.220 3.770 3.960 0.051 0.000 0.221 177 G C 1.156 175.947 174.900 -0.180 0.000 1.109 177 G CA 0.682 45.714 45.100 -0.113 0.000 0.749 177 G HN 0.357 nan 8.290 nan 0.000 0.568 178 L N -0.039 121.051 121.223 -0.222 0.000 3.069 178 L HA 0.447 4.818 4.340 0.051 0.000 0.271 178 L C 1.094 177.866 176.870 -0.164 0.000 1.201 178 L CA -0.507 54.221 54.840 -0.187 0.000 1.015 178 L CB 0.518 42.470 42.059 -0.178 0.000 1.371 178 L HN 0.199 nan 8.230 nan 0.000 0.574 179 A N 0.417 123.141 122.820 -0.161 0.000 2.302 179 A HA 0.603 4.954 4.320 0.051 0.000 0.285 179 A C -0.386 177.160 177.584 -0.063 0.000 1.105 179 A CA 0.017 51.995 52.037 -0.097 0.000 0.816 179 A CB 1.287 20.310 19.000 0.038 0.000 1.067 179 A HN 0.163 nan 8.150 nan 0.000 0.489 180 E N -0.033 120.144 120.200 -0.038 0.000 2.408 180 E HA 0.616 4.997 4.350 0.051 0.000 0.275 180 E C -1.628 174.988 176.600 0.027 0.000 0.935 180 E CA -0.715 55.708 56.400 0.039 0.000 0.775 180 E CB 0.755 30.501 29.700 0.076 0.000 1.277 180 E HN 0.363 nan 8.360 nan 0.000 0.455 181 F N 1.801 121.831 119.950 0.134 0.000 2.429 181 F HA 0.244 4.802 4.527 0.052 0.000 0.348 181 F C 0.105 175.875 175.800 -0.051 0.000 1.109 181 F CA -0.114 57.922 58.000 0.061 0.000 1.232 181 F CB 0.397 39.432 39.000 0.058 0.000 1.157 181 F HN 0.336 nan 8.300 nan 0.000 0.564 182 Y N 3.752 124.019 120.300 -0.056 0.000 2.327 182 Y HA 0.344 4.928 4.550 0.057 0.000 0.336 182 Y C -0.738 174.998 175.900 -0.272 0.000 1.035 182 Y CA -0.681 57.331 58.100 -0.146 0.000 1.165 182 Y CB 0.092 38.329 38.460 -0.372 0.000 1.181 182 Y HN 0.430 nan 8.280 nan 0.000 0.494 183 H N 6.887 125.488 119.070 -0.783 0.000 2.744 183 H HA 0.291 4.879 4.556 0.053 0.000 0.339 183 H C -2.599 172.178 175.328 -0.919 0.000 1.004 183 H CA -2.302 53.328 56.048 -0.696 0.000 1.257 183 H CB 1.735 31.239 29.762 -0.430 0.000 1.552 183 H HN 0.533 nan 8.280 nan 0.000 0.522 184 P HA 0.034 nan 4.420 nan 0.000 0.260 184 P C 1.110 178.300 177.300 -0.184 0.000 1.185 184 P CA 1.237 64.164 63.100 -0.288 0.000 0.763 184 P CB 0.449 32.114 31.700 -0.059 0.000 0.776 185 G N 2.406 111.143 108.800 -0.105 0.000 2.284 185 G HA2 -0.301 3.690 3.960 0.051 0.000 0.247 185 G HA3 -0.301 3.690 3.960 0.051 0.000 0.247 185 G C 0.417 175.220 174.900 -0.161 0.000 1.012 185 G CA 0.078 45.128 45.100 -0.083 0.000 0.618 185 G HN 0.688 nan 8.290 nan 0.000 0.521 186 K N 1.666 121.906 120.400 -0.266 0.000 2.550 186 K HA 0.173 4.524 4.320 0.051 0.000 0.280 186 K C 0.097 176.377 176.600 -0.532 0.000 0.987 186 K CA 0.610 56.640 56.287 -0.428 0.000 1.048 186 K CB 0.125 32.290 32.500 -0.558 0.000 0.879 186 K HN 0.457 nan 8.250 nan 0.000 0.491 187 E N 3.008 122.913 120.200 -0.492 0.000 2.204 187 E HA 0.214 4.595 4.350 0.051 0.000 0.276 187 E C -1.089 175.236 176.600 -0.459 0.000 0.974 187 E CA -0.552 55.624 56.400 -0.373 0.000 0.815 187 E CB 1.154 30.740 29.700 -0.190 0.000 1.119 187 E HN 0.431 nan 8.360 nan 0.000 0.393 188 Y N 0.514 120.680 120.300 -0.225 0.000 2.576 188 Y HA 0.189 4.770 4.550 0.052 0.000 0.346 188 Y C 0.429 176.298 175.900 -0.052 0.000 1.018 188 Y CA -1.168 56.799 58.100 -0.222 0.000 1.050 188 Y CB 1.622 39.727 38.460 -0.592 0.000 1.280 188 Y HN 0.409 nan 8.280 nan 0.000 0.474 189 N N 0.830 119.680 118.700 0.251 0.000 2.520 189 N HA 0.092 4.863 4.740 0.051 0.000 0.273 189 N C 0.390 176.068 175.510 0.280 0.000 1.155 189 N CA 0.026 53.197 53.050 0.200 0.000 0.967 189 N CB 1.699 40.283 38.487 0.161 0.000 1.092 189 N HN 0.609 nan 8.380 nan 0.000 0.457 190 V N 1.477 121.515 119.914 0.207 0.000 3.647 190 V HA 0.301 4.452 4.120 0.051 0.000 0.279 190 V C 0.638 176.779 176.094 0.077 0.000 1.314 190 V CA 0.303 62.710 62.300 0.179 0.000 1.125 190 V CB -0.444 31.455 31.823 0.127 0.000 0.907 190 V HN 0.449 nan 8.190 nan 0.000 0.434 191 R N 1.944 122.492 120.500 0.079 0.000 3.235 191 R HA 0.552 4.923 4.340 0.051 0.000 0.232 191 R C -0.383 175.942 176.300 0.042 0.000 1.475 191 R CA 0.114 56.241 56.100 0.046 0.000 1.405 191 R CB 0.781 31.109 30.300 0.047 0.000 1.266 191 R HN 0.602 nan 8.270 nan 0.000 0.650 192 V N -2.380 117.543 119.914 0.014 0.000 3.156 192 V HA 0.936 5.087 4.120 0.051 0.000 0.310 192 V C 0.131 176.209 176.094 -0.026 0.000 1.234 192 V CA -0.856 61.439 62.300 -0.007 0.000 1.065 192 V CB 1.396 33.212 31.823 -0.012 0.000 1.088 192 V HN 0.656 nan 8.190 nan 0.000 0.451 193 A N 0.495 123.298 122.820 -0.028 0.000 6.923 193 A HA 0.032 4.383 4.320 0.051 0.000 0.267 193 A C 0.280 177.880 177.584 0.027 0.000 2.116 193 A CA 0.738 52.781 52.037 0.010 0.000 0.821 193 A CB -2.232 16.797 19.000 0.049 0.000 1.086 193 A HN 2.130 nan 8.150 nan 0.000 0.409 194 S N -0.391 115.356 115.700 0.079 0.000 2.651 194 S HA 0.549 5.050 4.470 0.051 0.000 0.291 194 S C 1.428 176.065 174.600 0.062 0.000 1.141 194 S CA -0.010 58.219 58.200 0.048 0.000 1.027 194 S CB 1.619 64.851 63.200 0.053 0.000 1.043 194 S HN 0.882 nan 8.310 nan 0.000 0.530 195 R N 0.412 120.836 120.500 -0.126 0.000 2.115 195 R HA -0.201 4.170 4.340 0.051 0.000 0.239 195 R C 1.120 177.379 176.300 -0.070 0.000 1.133 195 R CA 2.094 58.091 56.100 -0.173 0.000 0.935 195 R CB -0.598 29.512 30.300 -0.318 0.000 0.853 195 R HN 0.743 nan 8.270 nan 0.000 0.433 196 Y N -0.888 119.438 120.300 0.044 0.000 2.569 196 Y HA -0.122 4.457 4.550 0.050 0.000 0.293 196 Y C 1.204 176.831 175.900 -0.456 0.000 1.144 196 Y CA 0.689 58.658 58.100 -0.219 0.000 1.321 196 Y CB -0.205 37.986 38.460 -0.447 0.000 0.982 196 Y HN 0.107 nan 8.280 nan 0.000 0.558 197 F N -0.881 119.263 119.950 0.323 0.000 2.688 197 F HA 0.264 4.821 4.527 0.049 0.000 0.310 197 F C 0.659 176.640 175.800 0.301 0.000 1.098 197 F CA -0.957 57.231 58.000 0.313 0.000 1.228 197 F CB 0.122 39.237 39.000 0.192 0.000 1.042 197 F HN -0.358 nan 8.300 nan 0.000 0.557 198 K N 1.112 121.680 120.400 0.279 0.000 2.350 198 K HA 0.398 4.749 4.320 0.051 0.000 0.279 198 K C 0.734 177.299 176.600 -0.058 0.000 1.027 198 K CA -0.218 56.123 56.287 0.090 0.000 0.969 198 K CB 0.674 33.176 32.500 0.003 0.000 0.954 198 K HN 0.198 nan 8.250 nan 0.000 0.474 199 G N 3.222 111.830 108.800 -0.319 0.000 2.476 199 G HA2 0.122 4.112 3.960 0.051 0.000 0.269 199 G HA3 0.122 4.112 3.960 0.051 0.000 0.269 199 G C -1.804 172.678 174.900 -0.697 0.000 1.195 199 G CA -1.431 43.101 45.100 -0.946 0.000 0.843 199 G HN 0.366 nan 8.290 nan 0.000 0.545 200 P HA -0.193 nan 4.420 nan 0.000 0.216 200 P C 1.920 179.147 177.300 -0.121 0.000 1.154 200 P CA 1.590 64.460 63.100 -0.383 0.000 0.865 200 P CB 0.199 31.710 31.700 -0.315 0.000 0.789 201 E N -0.180 119.949 120.200 -0.119 0.000 2.219 201 E HA -0.178 4.203 4.350 0.051 0.000 0.198 201 E C 1.838 178.400 176.600 -0.063 0.000 0.998 201 E CA 1.226 57.609 56.400 -0.027 0.000 0.818 201 E CB -1.176 28.441 29.700 -0.137 0.000 0.741 201 E HN 0.316 nan 8.360 nan 0.000 0.477 202 L N 0.203 121.343 121.223 -0.138 0.000 2.168 202 L HA 0.039 4.409 4.340 0.051 0.000 0.203 202 L C 2.694 179.537 176.870 -0.045 0.000 1.078 202 L CA 0.329 55.110 54.840 -0.097 0.000 0.780 202 L CB -0.286 41.674 42.059 -0.165 0.000 0.939 202 L HN 0.035 nan 8.230 nan 0.000 0.451 203 L N 0.107 121.290 121.223 -0.066 0.000 2.353 203 L HA -0.106 4.265 4.340 0.051 0.000 0.220 203 L C 1.957 178.830 176.870 0.004 0.000 1.133 203 L CA 0.728 55.555 54.840 -0.023 0.000 0.798 203 L CB -0.377 41.654 42.059 -0.046 0.000 0.922 203 L HN 0.297 nan 8.230 nan 0.000 0.445 204 V N -5.674 114.238 119.914 -0.003 0.000 3.477 204 V HA 0.220 4.371 4.120 0.051 0.000 0.297 204 V C 0.291 176.377 176.094 -0.013 0.000 1.433 204 V CA -0.269 62.024 62.300 -0.011 0.000 1.052 204 V CB 0.205 32.015 31.823 -0.022 0.000 0.895 204 V HN 0.380 nan 8.190 nan 0.000 0.438 205 D N 0.607 121.011 120.400 0.006 0.000 2.907 205 D HA -0.176 4.495 4.640 0.051 0.000 0.226 205 D C 0.064 176.371 176.300 0.011 0.000 1.141 205 D CA 1.044 55.056 54.000 0.020 0.000 0.779 205 D CB -0.907 39.904 40.800 0.020 0.000 1.095 205 D HN 0.640 nan 8.370 nan 0.000 0.430 206 L N 0.784 122.005 121.223 -0.003 0.000 2.313 206 L HA 0.094 4.464 4.340 0.051 0.000 0.282 206 L C 1.452 178.363 176.870 0.068 0.000 1.092 206 L CA 0.017 54.849 54.840 -0.013 0.000 0.831 206 L CB 0.586 42.589 42.059 -0.093 0.000 1.159 206 L HN -0.036 nan 8.230 nan 0.000 0.442 207 Q N 1.688 121.515 119.800 0.045 0.000 2.396 207 Q HA 0.014 4.384 4.340 0.051 0.000 0.209 207 Q C -0.266 175.697 176.000 -0.061 0.000 0.906 207 Q CA 0.225 56.053 55.803 0.042 0.000 0.927 207 Q CB 0.456 29.195 28.738 0.001 0.000 1.069 207 Q HN 0.777 nan 8.270 nan 0.000 0.523 208 D N 0.471 120.853 120.400 -0.029 0.000 3.057 208 D HA -0.009 4.661 4.640 0.051 0.000 0.246 208 D C -0.043 176.266 176.300 0.014 0.000 1.238 208 D CA -0.439 53.550 54.000 -0.019 0.000 0.949 208 D CB -0.729 40.082 40.800 0.018 0.000 1.086 208 D HN 0.134 nan 8.370 nan 0.000 0.487 209 Y N 0.144 120.459 120.300 0.026 0.000 2.240 209 Y HA 0.485 5.065 4.550 0.049 0.000 0.341 209 Y C 0.108 175.989 175.900 -0.033 0.000 1.326 209 Y CA -0.977 57.038 58.100 -0.141 0.000 1.569 209 Y CB 0.310 38.636 38.460 -0.224 0.000 1.426 209 Y HN 0.106 nan 8.280 nan 0.000 0.587 210 D N -3.193 117.256 120.400 0.081 0.000 2.812 210 D HA 0.181 4.852 4.640 0.051 0.000 0.318 210 D C 0.169 176.294 176.300 -0.293 0.000 1.234 210 D CA -0.793 53.007 54.000 -0.332 0.000 0.989 210 D CB -0.016 40.412 40.800 -0.619 0.000 1.442 210 D HN 0.373 nan 8.370 nan 0.000 0.537 211 Y N 0.331 120.422 120.300 -0.348 0.000 2.181 211 Y HA -0.271 4.314 4.550 0.058 0.000 0.279 211 Y C 2.596 178.325 175.900 -0.285 0.000 1.228 211 Y CA 1.954 59.757 58.100 -0.496 0.000 1.164 211 Y CB -1.543 36.425 38.460 -0.820 0.000 0.959 211 Y HN 0.465 nan 8.280 nan 0.000 0.521 212 S N -0.253 115.450 115.700 0.005 0.000 2.442 212 S HA -0.180 4.321 4.470 0.051 0.000 0.236 212 S C 1.947 176.602 174.600 0.091 0.000 1.007 212 S CA 1.026 59.274 58.200 0.080 0.000 0.965 212 S CB -0.883 62.403 63.200 0.142 0.000 0.773 212 S HN 0.427 nan 8.310 nan 0.000 0.504 213 L N 2.609 123.843 121.223 0.019 0.000 2.042 213 L HA -0.115 4.255 4.340 0.051 0.000 0.210 213 L C 1.529 178.454 176.870 0.092 0.000 1.076 213 L CA 2.076 56.903 54.840 -0.022 0.000 0.749 213 L CB -0.954 40.963 42.059 -0.238 0.000 0.893 213 L HN 0.061 nan 8.230 nan 0.000 0.432 214 D N -0.842 119.626 120.400 0.114 0.000 2.218 214 D HA -0.149 4.521 4.640 0.051 0.000 0.204 214 D C 2.156 178.541 176.300 0.142 0.000 0.976 214 D CA 1.122 55.213 54.000 0.151 0.000 0.853 214 D CB -0.060 40.893 40.800 0.254 0.000 0.939 214 D HN 0.353 nan 8.370 nan 0.000 0.481 215 M N -0.747 118.946 119.600 0.155 0.000 2.200 215 M HA -0.102 4.409 4.480 0.051 0.000 0.265 215 M C 2.144 178.497 176.300 0.089 0.000 1.066 215 M CA 0.694 56.054 55.300 0.100 0.000 1.127 215 M CB -1.273 31.383 32.600 0.092 0.000 1.379 215 M HN 0.293 nan 8.290 nan 0.000 0.420 216 W N 1.848 123.148 121.300 0.001 0.000 2.333 216 W HA -0.200 4.489 4.660 0.049 0.000 0.316 216 W C 2.059 178.625 176.519 0.078 0.000 1.215 216 W CA 2.128 59.481 57.345 0.014 0.000 1.278 216 W CB -0.549 28.910 29.460 -0.000 0.000 1.154 216 W HN 0.249 nan 8.180 nan 0.000 0.486 217 S N 1.504 117.388 115.700 0.306 0.000 2.370 217 S HA -0.265 4.235 4.470 0.051 0.000 0.226 217 S C 1.763 176.463 174.600 0.167 0.000 1.033 217 S CA 1.675 60.061 58.200 0.310 0.000 1.011 217 S CB -1.070 62.286 63.200 0.261 0.000 0.852 217 S HN 0.307 nan 8.310 nan 0.000 0.457 218 L N 2.328 123.579 121.223 0.046 0.000 2.012 218 L HA -0.027 4.344 4.340 0.051 0.000 0.210 218 L C 2.352 179.188 176.870 -0.058 0.000 1.073 218 L CA 2.107 56.938 54.840 -0.016 0.000 0.748 218 L CB -1.334 40.697 42.059 -0.048 0.000 0.891 218 L HN 0.314 nan 8.230 nan 0.000 0.431 219 G N -1.252 107.439 108.800 -0.182 0.000 2.469 219 G HA2 -0.306 3.685 3.960 0.051 0.000 0.220 219 G HA3 -0.306 3.685 3.960 0.051 0.000 0.220 219 G C 1.569 176.284 174.900 -0.308 0.000 1.136 219 G CA 1.124 46.028 45.100 -0.327 0.000 0.759 219 G HN 0.570 nan 8.290 nan 0.000 0.562 220 C N -0.095 119.074 119.300 -0.219 0.000 2.432 220 C HA 0.053 4.543 4.460 0.051 0.000 0.277 220 C C 2.762 177.783 174.990 0.052 0.000 1.249 220 C CA 1.170 60.139 59.018 -0.083 0.000 1.725 220 C CB -0.835 26.963 27.740 0.097 0.000 2.028 220 C HN 0.564 nan 8.230 nan 0.000 0.477 221 M N -0.451 119.278 119.600 0.215 0.000 2.099 221 M HA -0.119 4.392 4.480 0.051 0.000 0.262 221 M C 2.099 178.448 176.300 0.082 0.000 1.067 221 M CA 1.916 57.355 55.300 0.231 0.000 1.124 221 M CB -0.427 32.259 32.600 0.144 0.000 1.353 221 M HN 0.372 nan 8.290 nan 0.000 0.410 222 F N 1.036 120.891 119.950 -0.158 0.000 2.065 222 F HA -0.265 4.303 4.527 0.068 0.000 0.298 222 F C 2.346 177.896 175.800 -0.418 0.000 1.112 222 F CA 1.919 59.758 58.000 -0.268 0.000 1.212 222 F CB -0.931 37.885 39.000 -0.306 0.000 0.975 222 F HN 0.237 nan 8.300 nan 0.000 0.476 223 A N 0.075 122.523 122.820 -0.619 0.000 1.883 223 A HA -0.124 4.227 4.320 0.051 0.000 0.217 223 A C 2.553 179.751 177.584 -0.643 0.000 1.186 223 A CA 1.934 53.393 52.037 -0.964 0.000 0.624 223 A CB -1.824 16.234 19.000 -1.570 0.000 0.822 223 A HN 0.525 nan 8.150 nan 0.000 0.444 224 G N -0.687 107.918 108.800 -0.325 0.000 2.440 224 G HA2 -0.255 3.736 3.960 0.051 0.000 0.218 224 G HA3 -0.255 3.736 3.960 0.051 0.000 0.218 224 G C 1.649 176.506 174.900 -0.072 0.000 1.154 224 G CA 1.368 46.440 45.100 -0.048 0.000 0.767 224 G HN 0.506 nan 8.290 nan 0.000 0.552 225 M N 0.452 119.948 119.600 -0.173 0.000 2.098 225 M HA 0.081 4.591 4.480 0.051 0.000 0.262 225 M C 2.655 178.739 176.300 -0.360 0.000 1.072 225 M CA 1.439 56.618 55.300 -0.200 0.000 1.133 225 M CB -0.451 32.008 32.600 -0.235 0.000 1.344 225 M HN 0.430 nan 8.290 nan 0.000 0.414 226 I N -2.602 117.547 120.570 -0.703 0.000 2.394 226 I HA -0.152 4.048 4.170 0.051 0.000 0.251 226 I C 1.380 177.147 176.117 -0.584 0.000 1.136 226 I CA 1.455 62.293 61.300 -0.771 0.000 1.425 226 I CB -0.536 36.764 38.000 -1.167 0.000 1.079 226 I HN 0.051 nan 8.210 nan 0.000 0.425 227 F N 1.987 121.764 119.950 -0.288 0.000 2.797 227 F HA 0.317 4.876 4.527 0.053 0.000 0.302 227 F C 0.694 176.467 175.800 -0.045 0.000 1.130 227 F CA -0.488 57.442 58.000 -0.117 0.000 1.387 227 F CB -0.293 38.684 39.000 -0.038 0.000 1.107 227 F HN 0.033 nan 8.300 nan 0.000 0.577 228 R N 0.901 121.437 120.500 0.061 0.000 3.264 228 R HA -0.246 4.124 4.340 0.051 0.000 0.251 228 R C -0.133 176.212 176.300 0.075 0.000 0.971 228 R CA 0.410 56.545 56.100 0.059 0.000 0.658 228 R CB -2.139 28.196 30.300 0.059 0.000 1.095 228 R HN 0.390 nan 8.270 nan 0.000 0.443 229 K N 1.561 122.017 120.400 0.093 0.000 2.723 229 K HA 0.130 4.481 4.320 0.051 0.000 0.229 229 K C -0.806 175.813 176.600 0.030 0.000 1.022 229 K CA -0.508 55.812 56.287 0.055 0.000 1.045 229 K CB 0.813 33.376 32.500 0.105 0.000 1.227 229 K HN 0.038 nan 8.250 nan 0.000 0.516 230 E N 3.706 123.897 120.200 -0.014 0.000 2.134 230 E HA 0.356 4.736 4.350 0.051 0.000 0.278 230 E C -2.275 174.224 176.600 -0.167 0.000 0.959 230 E CA -2.220 54.178 56.400 -0.004 0.000 0.783 230 E CB 0.380 30.131 29.700 0.084 0.000 1.095 230 E HN 0.262 nan 8.360 nan 0.000 0.399 231 P HA 0.190 nan 4.420 nan 0.000 0.279 231 P C -0.064 177.120 177.300 -0.194 0.000 1.252 231 P CA -0.683 62.301 63.100 -0.194 0.000 0.811 231 P CB 0.869 32.274 31.700 -0.492 0.000 1.035 232 F N 0.869 120.636 119.950 -0.304 0.000 2.102 232 F HA 0.017 4.577 4.527 0.056 0.000 0.298 232 F C 0.655 176.168 175.800 -0.477 0.000 1.105 232 F CA 1.116 58.850 58.000 -0.443 0.000 1.239 232 F CB -0.169 38.482 39.000 -0.582 0.000 0.991 232 F HN 0.057 nan 8.300 nan 0.000 0.474 233 F N 0.328 120.230 119.950 -0.079 0.000 2.313 233 F HA 0.193 4.749 4.527 0.048 0.000 0.369 233 F C -0.721 175.066 175.800 -0.021 0.000 1.109 233 F CA -0.884 57.072 58.000 -0.072 0.000 1.132 233 F CB -0.044 39.003 39.000 0.078 0.000 1.291 233 F HN -0.135 nan 8.300 nan 0.000 0.496 234 Y N 3.161 123.421 120.300 -0.067 0.000 2.958 234 Y HA 0.623 5.203 4.550 0.050 0.000 0.336 234 Y C 0.225 176.075 175.900 -0.084 0.000 1.160 234 Y CA -1.382 56.613 58.100 -0.175 0.000 1.292 234 Y CB 0.347 38.651 38.460 -0.259 0.000 1.306 234 Y HN 0.537 nan 8.280 nan 0.000 0.547 235 G N 2.199 110.976 108.800 -0.038 0.000 2.389 235 G HA2 0.180 4.171 3.960 0.051 0.000 0.317 235 G HA3 0.180 4.171 3.960 0.051 0.000 0.317 235 G C 0.162 174.952 174.900 -0.184 0.000 1.137 235 G CA -0.400 44.581 45.100 -0.199 0.000 0.870 235 G HN 0.670 nan 8.290 nan 0.000 0.496 236 H N 0.261 119.260 119.070 -0.118 0.000 2.436 236 H HA 0.070 4.657 4.556 0.051 0.000 0.294 236 H C 0.443 175.744 175.328 -0.045 0.000 1.048 236 H CA 1.345 57.337 56.048 -0.093 0.000 1.353 236 H CB 0.475 30.177 29.762 -0.100 0.000 1.414 236 H HN 0.735 nan 8.280 nan 0.000 0.536 237 D N -1.934 118.506 120.400 0.067 0.000 2.752 237 D HA 0.070 4.740 4.640 0.051 0.000 0.313 237 D C 0.649 176.958 176.300 0.014 0.000 1.225 237 D CA -0.734 53.278 54.000 0.019 0.000 0.976 237 D CB 0.141 40.938 40.800 -0.005 0.000 1.443 237 D HN -0.318 nan 8.370 nan 0.000 0.515 238 N N -0.923 117.772 118.700 -0.009 0.000 2.166 238 N HA -0.125 4.646 4.740 0.051 0.000 0.186 238 N C 1.248 176.837 175.510 0.131 0.000 1.019 238 N CA 1.205 54.271 53.050 0.027 0.000 0.856 238 N CB -0.501 37.989 38.487 0.005 0.000 0.993 238 N HN 0.418 nan 8.380 nan 0.000 0.426 239 H N 0.263 119.331 119.070 -0.003 0.000 2.363 239 H HA -0.031 4.555 4.556 0.051 0.000 0.301 239 H C 1.557 176.882 175.328 -0.005 0.000 1.074 239 H CA 1.010 57.057 56.048 -0.001 0.000 1.354 239 H CB -0.598 29.166 29.762 0.005 0.000 1.397 239 H HN 0.241 nan 8.280 nan 0.000 0.516 240 D N 0.091 120.565 120.400 0.123 0.000 2.123 240 D HA -0.156 4.515 4.640 0.051 0.000 0.196 240 D C 2.252 178.559 176.300 0.013 0.000 0.992 240 D CA 1.066 55.089 54.000 0.039 0.000 0.833 240 D CB 0.068 40.870 40.800 0.002 0.000 0.954 240 D HN 0.150 nan 8.370 nan 0.000 0.455 241 Q N -0.256 119.561 119.800 0.029 0.000 2.077 241 Q HA -0.137 4.234 4.340 0.051 0.000 0.206 241 Q C 2.038 178.037 176.000 -0.003 0.000 0.989 241 Q CA 1.197 57.017 55.803 0.028 0.000 0.853 241 Q CB -0.715 28.049 28.738 0.043 0.000 0.907 241 Q HN 0.382 nan 8.270 nan 0.000 0.418 242 L N -0.663 120.562 121.223 0.004 0.000 2.083 242 L HA -0.110 4.261 4.340 0.051 0.000 0.209 242 L C 2.099 178.968 176.870 -0.001 0.000 1.083 242 L CA 1.420 56.256 54.840 -0.008 0.000 0.752 242 L CB -0.713 41.346 42.059 0.000 0.000 0.899 242 L HN 0.162 nan 8.230 nan 0.000 0.433 243 V N -0.265 119.647 119.914 -0.003 0.000 2.332 243 V HA -0.294 3.857 4.120 0.051 0.000 0.248 243 V C 2.663 178.724 176.094 -0.056 0.000 1.055 243 V CA 1.768 64.054 62.300 -0.023 0.000 1.038 243 V CB -0.758 31.056 31.823 -0.014 0.000 0.651 243 V HN 0.420 nan 8.190 nan 0.000 0.450 244 K N -0.425 119.958 120.400 -0.029 0.000 2.217 244 K HA 0.029 4.380 4.320 0.051 0.000 0.202 244 K C 1.990 178.623 176.600 0.056 0.000 1.051 244 K CA 1.194 57.488 56.287 0.012 0.000 0.952 244 K CB -0.253 32.276 32.500 0.048 0.000 0.736 244 K HN 0.454 nan 8.250 nan 0.000 0.453 245 I N 0.759 121.282 120.570 -0.078 0.000 2.233 245 I HA -0.201 4.000 4.170 0.051 0.000 0.243 245 I C 2.432 178.568 176.117 0.032 0.000 1.093 245 I CA 0.950 62.132 61.300 -0.196 0.000 1.380 245 I CB -0.378 37.434 38.000 -0.313 0.000 1.067 245 I HN 0.000 nan 8.210 nan 0.000 0.413 246 A N 0.674 123.543 122.820 0.082 0.000 1.972 246 A HA -0.219 4.131 4.320 0.051 0.000 0.219 246 A C 2.279 179.881 177.584 0.031 0.000 1.169 246 A CA 1.569 53.698 52.037 0.152 0.000 0.635 246 A CB -0.464 18.619 19.000 0.138 0.000 0.810 246 A HN 0.318 nan 8.150 nan 0.000 0.446 247 K N -0.700 119.622 120.400 -0.129 0.000 2.211 247 K HA -0.014 4.337 4.320 0.051 0.000 0.203 247 K C 1.698 178.287 176.600 -0.020 0.000 1.050 247 K CA 1.224 57.381 56.287 -0.216 0.000 0.945 247 K CB -0.097 32.234 32.500 -0.282 0.000 0.732 247 K HN 0.367 nan 8.250 nan 0.000 0.451 248 V N 0.911 120.874 119.914 0.081 0.000 2.492 248 V HA -0.089 4.062 4.120 0.051 0.000 0.241 248 V C 1.911 178.009 176.094 0.007 0.000 1.041 248 V CA 1.038 63.405 62.300 0.112 0.000 1.057 248 V CB -0.090 31.916 31.823 0.304 0.000 0.711 248 V HN 0.231 nan 8.190 nan 0.000 0.468 249 L N 0.218 121.469 121.223 0.046 0.000 2.395 249 L HA 0.319 4.690 4.340 0.051 0.000 0.218 249 L C 1.160 178.104 176.870 0.122 0.000 1.130 249 L CA 0.823 55.668 54.840 0.008 0.000 0.826 249 L CB -0.776 41.185 42.059 -0.164 0.000 0.941 249 L HN 0.577 nan 8.230 nan 0.000 0.451 250 G N 0.068 108.961 108.800 0.156 0.000 2.733 250 G HA2 -0.261 3.730 3.960 0.051 0.000 0.686 250 G HA3 -0.261 3.730 3.960 0.051 0.000 0.686 250 G C 0.521 175.567 174.900 0.244 0.000 1.373 250 G CA -0.105 45.102 45.100 0.177 0.000 0.838 250 G HN 0.211 nan 8.290 nan 0.000 0.588 251 T N -2.247 112.416 114.554 0.182 0.000 3.051 251 T HA 0.133 4.514 4.350 0.051 0.000 0.255 251 T C 1.528 176.265 174.700 0.061 0.000 1.085 251 T CA 1.441 63.614 62.100 0.122 0.000 1.109 251 T CB 0.112 69.042 68.868 0.103 0.000 0.921 251 T HN 0.499 nan 8.240 nan 0.000 0.488 252 D N 2.317 122.764 120.400 0.078 0.000 2.116 252 D HA -0.088 4.582 4.640 0.051 0.000 0.193 252 D C 2.386 178.726 176.300 0.067 0.000 0.998 252 D CA 1.713 55.749 54.000 0.061 0.000 0.836 252 D CB -0.811 40.028 40.800 0.064 0.000 0.951 252 D HN 0.568 nan 8.370 nan 0.000 0.449 253 G N 0.849 109.732 108.800 0.139 0.000 2.432 253 G HA2 -0.220 3.770 3.960 0.051 0.000 0.219 253 G HA3 -0.220 3.770 3.960 0.051 0.000 0.219 253 G C 1.623 176.483 174.900 -0.066 0.000 1.135 253 G CA 0.454 45.666 45.100 0.187 0.000 0.767 253 G HN 0.207 nan 8.290 nan 0.000 0.550 254 L N 1.149 122.161 121.223 -0.352 0.000 2.017 254 L HA 0.042 4.413 4.340 0.051 0.000 0.208 254 L C 2.319 179.078 176.870 -0.185 0.000 1.073 254 L CA 2.036 56.506 54.840 -0.616 0.000 0.745 254 L CB -0.986 40.779 42.059 -0.491 0.000 0.894 254 L HN 0.221 nan 8.230 nan 0.000 0.432 255 N N -1.151 117.495 118.700 -0.090 0.000 2.120 255 N HA -0.194 4.577 4.740 0.051 0.000 0.188 255 N C 1.942 177.448 175.510 -0.006 0.000 1.024 255 N CA 1.677 54.704 53.050 -0.039 0.000 0.852 255 N CB -0.401 38.073 38.487 -0.021 0.000 1.003 255 N HN 0.390 nan 8.380 nan 0.000 0.424 256 V N 0.116 120.046 119.914 0.026 0.000 2.295 256 V HA -0.281 3.870 4.120 0.051 0.000 0.246 256 V C 1.885 178.049 176.094 0.116 0.000 1.049 256 V CA 1.586 63.922 62.300 0.060 0.000 1.024 256 V CB -0.761 31.106 31.823 0.073 0.000 0.648 256 V HN 0.359 nan 8.190 nan 0.000 0.447 257 Y N 0.973 121.275 120.300 0.003 0.000 2.014 257 Y HA -0.282 4.299 4.550 0.053 0.000 0.272 257 Y C 2.233 178.206 175.900 0.121 0.000 1.164 257 Y CA 2.480 60.630 58.100 0.083 0.000 1.114 257 Y CB -0.884 37.573 38.460 -0.005 0.000 0.961 257 Y HN 0.316 nan 8.280 nan 0.000 0.489 258 L N 0.124 121.286 121.223 -0.101 0.000 2.013 258 L HA -0.344 4.026 4.340 0.051 0.000 0.212 258 L C 2.240 179.054 176.870 -0.093 0.000 1.073 258 L CA 1.846 56.584 54.840 -0.171 0.000 0.753 258 L CB -0.757 41.233 42.059 -0.114 0.000 0.890 258 L HN 0.314 nan 8.230 nan 0.000 0.432 259 N N -0.056 118.614 118.700 -0.051 0.000 2.171 259 N HA -0.165 4.606 4.740 0.051 0.000 0.184 259 N C 1.709 177.181 175.510 -0.064 0.000 1.021 259 N CA 1.002 54.025 53.050 -0.045 0.000 0.854 259 N CB -0.240 38.229 38.487 -0.031 0.000 0.994 259 N HN 0.302 nan 8.380 nan 0.000 0.426 260 K N 0.296 120.653 120.400 -0.072 0.000 2.059 260 K HA -0.172 4.179 4.320 0.051 0.000 0.212 260 K C 0.792 177.195 176.600 -0.328 0.000 1.050 260 K CA 1.543 57.705 56.287 -0.209 0.000 0.927 260 K CB -0.171 32.184 32.500 -0.241 0.000 0.714 260 K HN 0.226 nan 8.250 nan 0.000 0.447 261 Y N 0.046 120.280 120.300 -0.110 0.000 2.485 261 Y HA 0.270 4.849 4.550 0.049 0.000 0.260 261 Y C -0.338 175.500 175.900 -0.104 0.000 1.173 261 Y CA -0.375 57.662 58.100 -0.105 0.000 1.252 261 Y CB 0.498 38.865 38.460 -0.155 0.000 1.123 261 Y HN -0.010 nan 8.280 nan 0.000 0.524 262 R N 0.898 121.392 120.500 -0.010 0.000 3.127 262 R HA -0.184 4.187 4.340 0.051 0.000 0.247 262 R C -1.307 174.976 176.300 -0.027 0.000 0.896 262 R CA 0.522 56.607 56.100 -0.025 0.000 0.624 262 R CB -2.305 27.983 30.300 -0.020 0.000 1.154 262 R HN 0.350 nan 8.270 nan 0.000 0.474 263 I N 0.610 121.147 120.570 -0.056 0.000 2.362 263 I HA 0.163 4.364 4.170 0.051 0.000 0.289 263 I C 0.571 176.651 176.117 -0.062 0.000 0.994 263 I CA -0.983 60.276 61.300 -0.067 0.000 1.158 263 I CB 1.697 39.626 38.000 -0.119 0.000 1.315 263 I HN 0.125 nan 8.210 nan 0.000 0.451 264 E N 5.261 125.434 120.200 -0.045 0.000 2.290 264 E HA 0.281 4.661 4.350 0.051 0.000 0.277 264 E C -0.849 175.725 176.600 -0.045 0.000 1.035 264 E CA -0.301 56.075 56.400 -0.040 0.000 0.873 264 E CB 0.832 30.515 29.700 -0.028 0.000 1.029 264 E HN 0.322 nan 8.360 nan 0.000 0.419 265 L N 3.347 124.540 121.223 -0.051 0.000 2.468 265 L HA 0.232 4.603 4.340 0.051 0.000 0.254 265 L C 0.235 177.075 176.870 -0.049 0.000 1.171 265 L CA 0.144 54.950 54.840 -0.057 0.000 0.809 265 L CB 0.910 42.929 42.059 -0.067 0.000 1.155 265 L HN 0.555 nan 8.230 nan 0.000 0.473 266 D N 1.625 121.989 120.400 -0.060 0.000 2.350 266 D HA 0.099 4.770 4.640 0.051 0.000 0.249 266 D C -1.733 174.534 176.300 -0.055 0.000 1.119 266 D CA -1.266 52.705 54.000 -0.048 0.000 0.886 266 D CB 1.878 42.646 40.800 -0.054 0.000 1.195 266 D HN 0.309 nan 8.370 nan 0.000 0.437 267 P HA -0.242 nan 4.420 nan 0.000 0.219 267 P C 1.171 178.452 177.300 -0.032 0.000 1.161 267 P CA 1.717 64.802 63.100 -0.026 0.000 0.909 267 P CB 0.297 31.990 31.700 -0.011 0.000 0.793 268 Q N -0.921 118.863 119.800 -0.027 0.000 2.049 268 Q HA -0.124 4.247 4.340 0.051 0.000 0.198 268 Q C 1.975 177.926 176.000 -0.082 0.000 0.971 268 Q CA 1.275 57.065 55.803 -0.021 0.000 0.833 268 Q CB -1.416 27.339 28.738 0.029 0.000 0.896 268 Q HN 0.058 nan 8.270 nan 0.000 0.434 269 L N 1.126 122.228 121.223 -0.202 0.000 1.990 269 L HA -0.184 4.187 4.340 0.051 0.000 0.213 269 L C 2.188 178.963 176.870 -0.159 0.000 1.072 269 L CA 2.519 57.153 54.840 -0.344 0.000 0.755 269 L CB -1.083 40.647 42.059 -0.548 0.000 0.889 269 L HN 0.499 nan 8.230 nan 0.000 0.432 270 E N -0.831 119.303 120.200 -0.111 0.000 2.097 270 E HA -0.292 4.089 4.350 0.051 0.000 0.196 270 E C 2.040 178.617 176.600 -0.038 0.000 1.000 270 E CA 1.420 57.782 56.400 -0.063 0.000 0.804 270 E CB -0.191 29.477 29.700 -0.052 0.000 0.740 270 E HN 0.648 nan 8.360 nan 0.000 0.454 271 A N 0.873 123.671 122.820 -0.036 0.000 1.902 271 A HA -0.159 4.192 4.320 0.051 0.000 0.217 271 A C 2.215 179.797 177.584 -0.003 0.000 1.181 271 A CA 1.120 53.147 52.037 -0.017 0.000 0.623 271 A CB -0.674 18.319 19.000 -0.011 0.000 0.818 271 A HN 0.305 nan 8.150 nan 0.000 0.443 272 L N -0.598 120.619 121.223 -0.009 0.000 2.012 272 L HA -0.192 4.179 4.340 0.051 0.000 0.210 272 L C 2.577 179.477 176.870 0.050 0.000 1.073 272 L CA 1.277 56.127 54.840 0.017 0.000 0.748 272 L CB -0.469 41.593 42.059 0.004 0.000 0.891 272 L HN 0.266 nan 8.230 nan 0.000 0.431 273 V N -0.596 119.339 119.914 0.034 0.000 2.343 273 V HA -0.115 4.035 4.120 0.051 0.000 0.247 273 V C 1.607 177.811 176.094 0.184 0.000 1.051 273 V CA 1.421 63.774 62.300 0.089 0.000 1.036 273 V CB -1.132 30.714 31.823 0.038 0.000 0.654 273 V HN 0.749 nan 8.190 nan 0.000 0.451 274 G N -0.094 108.750 108.800 0.073 0.000 2.528 274 G HA2 -0.325 3.665 3.960 0.051 0.000 0.262 274 G HA3 -0.325 3.665 3.960 0.051 0.000 0.262 274 G C -0.045 174.806 174.900 -0.081 0.000 1.200 274 G CA 0.510 45.602 45.100 -0.013 0.000 0.951 274 G HN 0.664 nan 8.290 nan 0.000 0.566 275 R N 0.160 120.470 120.500 -0.318 0.000 2.575 275 R HA 0.671 5.042 4.340 0.051 0.000 0.293 275 R C -0.965 174.983 176.300 -0.587 0.000 0.983 275 R CA -0.693 55.242 56.100 -0.275 0.000 0.887 275 R CB 1.065 31.261 30.300 -0.174 0.000 1.184 275 R HN 0.800 nan 8.270 nan 0.000 0.445 276 H N 0.851 119.931 119.070 0.018 0.000 3.038 276 H HA 0.268 4.855 4.556 0.051 0.000 0.362 276 H C -0.841 174.501 175.328 0.024 0.000 1.167 276 H CA -0.752 55.307 56.048 0.019 0.000 1.197 276 H CB 2.087 31.867 29.762 0.030 0.000 1.840 276 H HN 0.765 nan 8.280 nan 0.000 0.540 277 S N 1.620 117.393 115.700 0.122 0.000 2.730 277 S HA 0.415 4.916 4.470 0.051 0.000 0.284 277 S C 0.357 174.992 174.600 0.058 0.000 1.153 277 S CA -1.079 57.163 58.200 0.071 0.000 0.995 277 S CB 2.073 65.292 63.200 0.032 0.000 1.058 277 S HN 0.565 nan 8.310 nan 0.000 0.552 278 R N 0.968 121.484 120.500 0.028 0.000 2.401 278 R HA 0.138 4.509 4.340 0.051 0.000 0.299 278 R C -0.189 176.065 176.300 -0.076 0.000 1.064 278 R CA -0.028 56.062 56.100 -0.018 0.000 1.000 278 R CB 0.335 30.623 30.300 -0.019 0.000 0.973 278 R HN 0.663 nan 8.270 nan 0.000 0.438 279 K N 6.662 126.987 120.400 -0.124 0.000 2.248 279 K HA 0.280 4.630 4.320 0.051 0.000 0.281 279 K C -2.285 174.145 176.600 -0.284 0.000 1.054 279 K CA -1.909 54.266 56.287 -0.188 0.000 0.903 279 K CB 1.090 33.478 32.500 -0.186 0.000 1.077 279 K HN 0.337 nan 8.250 nan 0.000 0.474 280 P HA -0.011 nan 4.420 nan 0.000 0.269 280 P C -0.166 177.033 177.300 -0.170 0.000 1.209 280 P CA -0.174 62.801 63.100 -0.207 0.000 0.776 280 P CB 0.363 32.015 31.700 -0.080 0.000 0.876 281 W N 1.003 122.408 121.300 0.175 0.000 2.325 281 W HA -0.184 4.510 4.660 0.057 0.000 0.299 281 W C 1.743 178.402 176.519 0.235 0.000 1.215 281 W CA 0.119 57.640 57.345 0.293 0.000 1.244 281 W CB -0.750 28.875 29.460 0.274 0.000 1.140 281 W HN 0.271 nan 8.180 nan 0.000 0.523 282 L N 0.627 122.037 121.223 0.311 0.000 2.362 282 L HA -0.108 4.262 4.340 0.051 0.000 0.219 282 L C 1.910 178.791 176.870 0.019 0.000 1.134 282 L CA 1.527 56.485 54.840 0.197 0.000 0.807 282 L CB -1.196 40.952 42.059 0.147 0.000 0.927 282 L HN -0.130 nan 8.230 nan 0.000 0.447 283 K N -1.349 118.950 120.400 -0.168 0.000 2.519 283 K HA -0.078 4.272 4.320 0.051 0.000 0.196 283 K C 1.215 177.471 176.600 -0.572 0.000 1.041 283 K CA 0.830 56.878 56.287 -0.399 0.000 0.954 283 K CB -0.204 31.953 32.500 -0.572 0.000 0.774 283 K HN 0.206 nan 8.250 nan 0.000 0.480 284 F N -0.651 119.172 119.950 -0.212 0.000 2.695 284 F HA 0.266 4.824 4.527 0.051 0.000 0.303 284 F C 0.787 176.486 175.800 -0.169 0.000 1.091 284 F CA -0.467 57.331 58.000 -0.337 0.000 1.300 284 F CB -0.100 38.408 39.000 -0.819 0.000 1.071 284 F HN -0.062 nan 8.300 nan 0.000 0.578 285 M N 2.369 122.034 119.600 0.110 0.000 2.233 285 M HA 0.229 4.740 4.480 0.051 0.000 0.350 285 M C -0.557 175.811 176.300 0.112 0.000 1.176 285 M CA 0.086 55.501 55.300 0.193 0.000 1.150 285 M CB 0.501 33.209 32.600 0.181 0.000 1.530 285 M HN 0.289 nan 8.290 nan 0.000 0.459 286 N N 3.394 122.169 118.700 0.124 0.000 3.204 286 N HA 0.562 5.332 4.740 0.051 0.000 0.285 286 N C -0.150 175.416 175.510 0.093 0.000 1.536 286 N CA -0.258 52.843 53.050 0.085 0.000 0.832 286 N CB 0.412 38.941 38.487 0.071 0.000 1.645 286 N HN 0.535 nan 8.380 nan 0.000 0.586 287 A N -0.148 122.716 122.820 0.074 0.000 1.865 287 A HA -0.216 4.135 4.320 0.051 0.000 0.217 287 A C 1.560 179.208 177.584 0.107 0.000 1.191 287 A CA 2.437 54.519 52.037 0.075 0.000 0.623 287 A CB -1.408 17.621 19.000 0.048 0.000 0.826 287 A HN 0.839 nan 8.150 nan 0.000 0.444 288 D N -0.230 120.233 120.400 0.104 0.000 2.354 288 D HA -0.147 4.523 4.640 0.051 0.000 0.216 288 D C 1.115 177.543 176.300 0.214 0.000 0.970 288 D CA 1.485 55.568 54.000 0.137 0.000 0.905 288 D CB -0.137 40.721 40.800 0.097 0.000 0.903 288 D HN 0.683 nan 8.370 nan 0.000 0.508 289 N N -0.969 117.833 118.700 0.170 0.000 2.168 289 N HA -0.084 4.686 4.740 0.051 0.000 0.216 289 N C 1.342 176.851 175.510 -0.002 0.000 1.259 289 N CA 0.265 53.352 53.050 0.062 0.000 0.902 289 N CB -0.769 37.770 38.487 0.086 0.000 1.079 289 N HN 0.277 nan 8.380 nan 0.000 0.507 290 Q N 0.907 120.784 119.800 0.128 0.000 2.291 290 Q HA -0.216 4.155 4.340 0.051 0.000 0.205 290 Q C 0.920 176.975 176.000 0.092 0.000 0.970 290 Q CA 1.514 57.377 55.803 0.100 0.000 0.876 290 Q CB -1.067 27.739 28.738 0.113 0.000 0.935 290 Q HN 0.823 nan 8.270 nan 0.000 0.455 291 H N -0.822 118.263 119.070 0.025 0.000 2.568 291 H HA 0.097 4.684 4.556 0.052 0.000 0.281 291 H C 1.227 176.558 175.328 0.006 0.000 1.028 291 H CA 0.833 56.890 56.048 0.016 0.000 1.199 291 H CB 0.049 29.820 29.762 0.016 0.000 1.352 291 H HN 0.257 nan 8.280 nan 0.000 0.605 292 L N -0.036 120.999 121.223 -0.313 0.000 2.948 292 L HA 0.262 4.632 4.340 0.051 0.000 0.259 292 L C -0.343 176.395 176.870 -0.220 0.000 1.136 292 L CA -0.247 54.410 54.840 -0.306 0.000 0.959 292 L CB 1.295 43.062 42.059 -0.486 0.000 1.370 292 L HN 0.067 nan 8.230 nan 0.000 0.552 293 V N 1.119 120.934 119.914 -0.166 0.000 2.350 293 V HA 0.448 4.599 4.120 0.051 0.000 0.276 293 V C 0.137 176.219 176.094 -0.021 0.000 1.028 293 V CA -0.332 61.887 62.300 -0.135 0.000 0.860 293 V CB 1.023 32.824 31.823 -0.037 0.000 0.990 293 V HN 0.320 nan 8.190 nan 0.000 0.453 294 S N 4.815 120.515 115.700 -0.001 0.000 2.667 294 S HA 0.652 5.153 4.470 0.051 0.000 0.292 294 S C -2.426 172.210 174.600 0.060 0.000 1.126 294 S CA -1.618 56.610 58.200 0.048 0.000 0.881 294 S CB 2.143 65.383 63.200 0.067 0.000 1.132 294 S HN 0.377 nan 8.310 nan 0.000 0.492 295 P HA 0.043 nan 4.420 nan 0.000 0.223 295 P C 1.025 178.387 177.300 0.103 0.000 1.151 295 P CA 0.816 63.967 63.100 0.085 0.000 0.787 295 P CB 0.117 31.866 31.700 0.081 0.000 0.788 296 E N -0.176 120.105 120.200 0.135 0.000 2.107 296 E HA -0.059 4.321 4.350 0.051 0.000 0.191 296 E C 2.064 178.749 176.600 0.141 0.000 0.982 296 E CA 1.169 57.704 56.400 0.225 0.000 0.809 296 E CB -0.700 29.159 29.700 0.265 0.000 0.756 296 E HN 0.162 nan 8.360 nan 0.000 0.459 297 A N 1.587 124.440 122.820 0.055 0.000 1.902 297 A HA -0.150 4.200 4.320 0.051 0.000 0.217 297 A C 2.184 179.639 177.584 -0.215 0.000 1.181 297 A CA 1.036 52.922 52.037 -0.251 0.000 0.623 297 A CB -0.383 18.528 19.000 -0.149 0.000 0.818 297 A HN 0.115 nan 8.150 nan 0.000 0.443 298 I N -0.079 120.410 120.570 -0.136 0.000 2.286 298 I HA -0.164 4.037 4.170 0.051 0.000 0.245 298 I C 2.164 178.193 176.117 -0.147 0.000 1.104 298 I CA 1.979 63.186 61.300 -0.154 0.000 1.397 298 I CB -1.372 36.648 38.000 0.033 0.000 1.072 298 I HN 0.418 nan 8.210 nan 0.000 0.417 299 D N 0.865 121.260 120.400 -0.008 0.000 2.104 299 D HA -0.278 4.393 4.640 0.051 0.000 0.194 299 D C 2.185 178.459 176.300 -0.042 0.000 0.994 299 D CA 1.229 55.271 54.000 0.069 0.000 0.830 299 D CB -0.121 40.820 40.800 0.236 0.000 0.959 299 D HN 0.159 nan 8.370 nan 0.000 0.452 300 F N 0.692 120.372 119.950 -0.450 0.000 2.069 300 F HA -0.138 4.412 4.527 0.038 0.000 0.298 300 F C 1.986 177.474 175.800 -0.520 0.000 1.113 300 F CA 1.198 58.721 58.000 -0.796 0.000 1.214 300 F CB -0.961 37.340 39.000 -1.164 0.000 0.978 300 F HN 0.113 nan 8.300 nan 0.000 0.474 301 L N 0.897 121.740 121.223 -0.633 0.000 2.012 301 L HA -0.233 4.137 4.340 0.051 0.000 0.210 301 L C 2.027 178.459 176.870 -0.730 0.000 1.073 301 L CA 2.556 56.955 54.840 -0.734 0.000 0.748 301 L CB -1.368 40.219 42.059 -0.786 0.000 0.891 301 L HN 0.296 nan 8.230 nan 0.000 0.431 302 D N -0.791 119.261 120.400 -0.580 0.000 2.182 302 D HA -0.222 4.449 4.640 0.051 0.000 0.201 302 D C 2.010 178.237 176.300 -0.121 0.000 0.986 302 D CA 1.431 55.286 54.000 -0.242 0.000 0.847 302 D CB 0.023 40.844 40.800 0.036 0.000 0.942 302 D HN 0.388 nan 8.370 nan 0.000 0.467 303 K N -0.649 119.636 120.400 -0.192 0.000 2.366 303 K HA 0.067 4.418 4.320 0.051 0.000 0.198 303 K C 1.896 178.392 176.600 -0.174 0.000 1.044 303 K CA 0.242 56.461 56.287 -0.114 0.000 0.973 303 K CB 0.312 32.785 32.500 -0.044 0.000 0.767 303 K HN 0.259 nan 8.250 nan 0.000 0.475 304 L N 0.386 121.400 121.223 -0.348 0.000 2.084 304 L HA 0.020 4.391 4.340 0.051 0.000 0.202 304 L C 0.968 177.730 176.870 -0.179 0.000 1.074 304 L CA 0.534 55.184 54.840 -0.318 0.000 0.757 304 L CB -0.053 41.679 42.059 -0.545 0.000 0.918 304 L HN 0.102 nan 8.230 nan 0.000 0.444 305 L N 2.477 123.548 121.223 -0.252 0.000 2.399 305 L HA 0.184 4.554 4.340 0.051 0.000 0.257 305 L C -0.321 176.633 176.870 0.139 0.000 1.236 305 L CA -0.040 54.674 54.840 -0.211 0.000 1.144 305 L CB -0.347 41.517 42.059 -0.324 0.000 1.379 305 L HN 0.182 nan 8.230 nan 0.000 0.414 306 R N 0.994 121.649 120.500 0.258 0.000 2.670 306 R HA 0.224 4.595 4.340 0.051 0.000 0.289 306 R C 0.149 176.536 176.300 0.145 0.000 0.965 306 R CA -0.771 55.435 56.100 0.175 0.000 0.899 306 R CB 1.454 31.828 30.300 0.124 0.000 1.173 306 R HN 0.202 nan 8.270 nan 0.000 0.456 307 Y N 0.206 120.492 120.300 -0.024 0.000 2.181 307 Y HA -0.177 4.404 4.550 0.052 0.000 0.288 307 Y C 1.166 176.583 175.900 -0.804 0.000 1.146 307 Y CA 1.359 59.166 58.100 -0.489 0.000 1.164 307 Y CB 0.050 38.175 38.460 -0.559 0.000 0.982 307 Y HN 0.446 nan 8.280 nan 0.000 0.515 308 D N 0.493 120.742 120.400 -0.251 0.000 2.342 308 D HA -0.067 4.603 4.640 0.051 0.000 0.260 308 D C 1.299 177.573 176.300 -0.044 0.000 1.278 308 D CA 0.091 54.016 54.000 -0.125 0.000 0.910 308 D CB 0.125 41.005 40.800 0.132 0.000 1.079 308 D HN 0.489 nan 8.370 nan 0.000 0.496 309 H N 2.634 121.685 119.070 -0.032 0.000 2.489 309 H HA -0.105 4.481 4.556 0.050 0.000 0.293 309 H C 0.708 176.087 175.328 0.085 0.000 1.066 309 H CA 0.798 56.860 56.048 0.022 0.000 1.305 309 H CB 0.123 29.882 29.762 -0.004 0.000 1.386 309 H HN 0.520 nan 8.280 nan 0.000 0.551 310 Q N 0.373 120.011 119.800 -0.272 0.000 2.451 310 Q HA 0.005 4.375 4.340 0.051 0.000 0.206 310 Q C 1.174 177.184 176.000 0.016 0.000 0.947 310 Q CA 0.481 56.236 55.803 -0.080 0.000 0.937 310 Q CB 0.400 29.110 28.738 -0.047 0.000 1.025 310 Q HN 0.701 nan 8.270 nan 0.000 0.511 311 E N 0.079 120.300 120.200 0.035 0.000 2.431 311 E HA 0.060 4.440 4.350 0.051 0.000 0.200 311 E C -0.155 176.483 176.600 0.062 0.000 0.995 311 E CA -0.221 56.213 56.400 0.058 0.000 0.915 311 E CB 0.531 30.275 29.700 0.073 0.000 0.930 311 E HN 0.179 nan 8.360 nan 0.000 0.496 312 R N 1.368 121.911 120.500 0.071 0.000 2.698 312 R HA 0.096 4.467 4.340 0.051 0.000 0.266 312 R C 0.225 176.557 176.300 0.052 0.000 1.026 312 R CA -0.043 56.095 56.100 0.063 0.000 1.102 312 R CB 0.434 30.790 30.300 0.093 0.000 0.978 312 R HN 0.041 nan 8.270 nan 0.000 0.436 313 L N 2.056 123.300 121.223 0.035 0.000 2.514 313 L HA -0.026 4.344 4.340 0.051 0.000 0.280 313 L C 1.210 178.118 176.870 0.062 0.000 1.223 313 L CA 0.221 55.093 54.840 0.055 0.000 0.864 313 L CB -0.009 42.089 42.059 0.065 0.000 1.118 313 L HN 0.781 nan 8.230 nan 0.000 0.494 314 T N -0.481 114.110 114.554 0.062 0.000 2.828 314 T HA 0.320 4.701 4.350 0.051 0.000 0.290 314 T C 1.189 175.939 174.700 0.084 0.000 1.019 314 T CA -0.268 61.872 62.100 0.067 0.000 1.031 314 T CB 1.490 70.369 68.868 0.019 0.000 1.001 314 T HN 0.651 nan 8.240 nan 0.000 0.531 315 A N 0.934 123.824 122.820 0.116 0.000 1.908 315 A HA -0.034 4.317 4.320 0.051 0.000 0.218 315 A C 2.140 179.727 177.584 0.004 0.000 1.181 315 A CA 1.661 53.730 52.037 0.054 0.000 0.627 315 A CB -1.010 18.009 19.000 0.032 0.000 0.818 315 A HN 0.829 nan 8.150 nan 0.000 0.445 316 L N -0.204 121.037 121.223 0.030 0.000 2.093 316 L HA -0.088 4.283 4.340 0.051 0.000 0.208 316 L C 2.132 179.014 176.870 0.019 0.000 1.085 316 L CA 2.217 57.062 54.840 0.008 0.000 0.755 316 L CB -0.452 41.619 42.059 0.020 0.000 0.904 316 L HN 0.509 nan 8.230 nan 0.000 0.435 317 E N -0.704 119.522 120.200 0.044 0.000 2.158 317 E HA -0.096 4.285 4.350 0.051 0.000 0.191 317 E C 2.175 178.858 176.600 0.139 0.000 0.982 317 E CA 0.830 57.277 56.400 0.078 0.000 0.823 317 E CB -0.214 29.536 29.700 0.085 0.000 0.766 317 E HN 0.617 nan 8.360 nan 0.000 0.468 318 A N 1.097 124.008 122.820 0.152 0.000 1.930 318 A HA -0.150 4.201 4.320 0.051 0.000 0.217 318 A C 2.111 179.782 177.584 0.144 0.000 1.175 318 A CA 1.108 53.310 52.037 0.275 0.000 0.627 318 A CB -0.407 18.796 19.000 0.339 0.000 0.815 318 A HN 0.138 nan 8.150 nan 0.000 0.443 319 M N 0.010 119.575 119.600 -0.058 0.000 2.358 319 M HA -0.108 4.402 4.480 0.051 0.000 0.264 319 M C 1.940 178.318 176.300 0.131 0.000 1.064 319 M CA 1.709 56.904 55.300 -0.176 0.000 1.093 319 M CB -0.329 32.086 32.600 -0.308 0.000 1.401 319 M HN 0.661 nan 8.290 nan 0.000 0.440 320 T N -3.538 111.103 114.554 0.146 0.000 3.086 320 T HA 0.012 4.393 4.350 0.051 0.000 0.250 320 T C 0.577 175.393 174.700 0.194 0.000 1.074 320 T CA -0.319 61.876 62.100 0.158 0.000 0.988 320 T CB -0.339 68.587 68.868 0.097 0.000 0.988 320 T HN 0.322 nan 8.240 nan 0.000 0.530 321 H N 2.368 121.541 119.070 0.173 0.000 2.732 321 H HA 0.163 4.739 4.556 0.033 0.000 0.351 321 H C -1.958 173.411 175.328 0.068 0.000 1.090 321 H CA -1.435 54.684 56.048 0.117 0.000 1.431 321 H CB 1.708 31.536 29.762 0.111 0.000 1.447 321 H HN -0.015 nan 8.280 nan 0.000 0.582 322 P HA -0.168 nan 4.420 nan 0.000 0.223 322 P C 1.061 178.347 177.300 -0.022 0.000 1.144 322 P CA 0.909 63.969 63.100 -0.066 0.000 0.783 322 P CB -0.258 31.354 31.700 -0.147 0.000 0.771 323 Y N 0.164 120.460 120.300 -0.006 0.000 2.139 323 Y HA -0.234 4.339 4.550 0.039 0.000 0.282 323 Y C 1.331 176.862 175.900 -0.616 0.000 1.179 323 Y CA 1.720 59.600 58.100 -0.366 0.000 1.161 323 Y CB -0.950 37.082 38.460 -0.713 0.000 0.970 323 Y HN -0.096 nan 8.280 nan 0.000 0.511 324 F N 0.747 120.574 119.950 -0.205 0.000 2.664 324 F HA 0.088 4.636 4.527 0.035 0.000 0.301 324 F C 1.933 177.564 175.800 -0.282 0.000 1.126 324 F CA 0.181 57.980 58.000 -0.334 0.000 1.373 324 F CB -0.654 38.172 39.000 -0.289 0.000 1.042 324 F HN 0.179 nan 8.300 nan 0.000 0.535 325 Q N 0.621 120.368 119.800 -0.087 0.000 2.112 325 Q HA -0.301 4.070 4.340 0.051 0.000 0.206 325 Q C 1.988 177.948 176.000 -0.066 0.000 0.987 325 Q CA 2.088 57.853 55.803 -0.064 0.000 0.858 325 Q CB -0.615 28.091 28.738 -0.053 0.000 0.905 325 Q HN 0.592 nan 8.270 nan 0.000 0.420 326 Q N 0.403 120.173 119.800 -0.050 0.000 2.172 326 Q HA -0.075 4.295 4.340 0.051 0.000 0.200 326 Q C 2.022 178.071 176.000 0.080 0.000 0.964 326 Q CA 1.178 56.995 55.803 0.022 0.000 0.855 326 Q CB 0.163 28.947 28.738 0.076 0.000 0.918 326 Q HN 0.382 nan 8.270 nan 0.000 0.444 327 V N 1.239 121.154 119.914 0.002 0.000 2.287 327 V HA -0.294 3.856 4.120 0.051 0.000 0.248 327 V C 2.385 178.329 176.094 -0.250 0.000 1.053 327 V CA 2.116 64.329 62.300 -0.145 0.000 1.027 327 V CB -0.597 30.949 31.823 -0.461 0.000 0.646 327 V HN 0.372 nan 8.190 nan 0.000 0.447 328 R N 0.029 120.340 120.500 -0.315 0.000 2.105 328 R HA -0.146 4.225 4.340 0.051 0.000 0.239 328 R C 2.331 178.582 176.300 -0.081 0.000 1.135 328 R CA 1.572 57.547 56.100 -0.208 0.000 0.967 328 R CB -0.540 29.685 30.300 -0.125 0.000 0.861 328 R HN 0.554 nan 8.270 nan 0.000 0.442 329 A N 0.807 123.593 122.820 -0.056 0.000 2.016 329 A HA 0.072 4.423 4.320 0.051 0.000 0.217 329 A C 2.275 179.847 177.584 -0.019 0.000 1.162 329 A CA 1.128 53.147 52.037 -0.031 0.000 0.662 329 A CB -0.253 18.728 19.000 -0.031 0.000 0.812 329 A HN 0.359 nan 8.150 nan 0.000 0.450 330 A N -0.106 122.712 122.820 -0.004 0.000 1.933 330 A HA -0.156 4.195 4.320 0.051 0.000 0.218 330 A C 1.946 179.538 177.584 0.014 0.000 1.175 330 A CA 1.672 53.717 52.037 0.013 0.000 0.628 330 A CB -0.401 18.643 19.000 0.074 0.000 0.814 330 A HN 0.612 nan 8.150 nan 0.000 0.444 331 E N -0.089 120.116 120.200 0.008 0.000 2.015 331 E HA -0.163 4.218 4.350 0.051 0.000 0.191 331 E C 1.581 178.188 176.600 0.011 0.000 0.991 331 E CA 1.003 57.414 56.400 0.018 0.000 0.802 331 E CB -0.172 29.541 29.700 0.021 0.000 0.759 331 E HN 0.522 nan 8.360 nan 0.000 0.447 332 N N 0.668 119.369 118.700 0.003 0.000 2.405 332 N HA -0.121 4.649 4.740 0.051 0.000 0.189 332 N C 0.821 176.331 175.510 -0.001 0.000 1.021 332 N CA 0.739 53.790 53.050 0.002 0.000 0.891 332 N CB -0.142 38.343 38.487 -0.002 0.000 0.955 332 N HN 0.024 nan 8.380 nan 0.000 0.443 333 S N 0.000 115.698 115.700 -0.004 0.000 2.498 333 S HA 0.000 4.501 4.470 0.051 0.000 0.327 333 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 333 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517