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 1fcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGRKVVVVGG GTGGATAAKY IKLADPSIEV TLIEPNTDYY TCYLSNEVIG DATA SEQUENCE GDRKLESIKH GYDGLRAHGI QVVHDSATGI DPDKKLVKTA GGAEFGYDRC DATA SEQUENCE VVAPGIELIY DKIEGYSEEA AAKLPHAWKA GEQTAILRKQ LEDMADGGTV DATA SEQUENCE VIAPPAAPFR cPPGPYERAS QVAYYLKAHK PMSKVIILDS SQTFSKQSQF DATA SEQUENCE SKGWERLYGF GTENAMIEWH PGPDSAVVKV DGGEMMVETA FGDEFKADVI DATA SEQUENCE NLIPPQRAGK IAQIAGLTND AGWCPVDIKT FESSIHKGIH VIGDASIANP DATA SEQUENCE MPKSGYSANS QGKVAAAAVV VLLKGEEPGT PSYLNTcYSI LAPAYGISVA DATA SEQUENCE AIYRPNADGS AIESVPDSGG VTPVDAPDWV LEREVQYAYS WYNNIVHDTF DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 G N 0.136 108.950 108.800 0.023 0.000 2.566 2 G HA2 0.630 4.590 3.960 0.001 0.000 0.311 2 G HA3 0.630 4.590 3.960 0.001 0.000 0.311 2 G C -0.891 174.028 174.900 0.032 0.000 1.322 2 G CA -0.566 44.550 45.100 0.027 0.000 0.969 2 G HN 0.678 nan 8.290 nan 0.000 0.490 3 R N 0.081 120.604 120.500 0.037 0.000 2.856 3 R HA 0.818 5.158 4.340 0.001 0.000 0.258 3 R C -0.509 175.822 176.300 0.051 0.000 1.066 3 R CA -0.859 55.268 56.100 0.046 0.000 1.045 3 R CB 1.748 32.078 30.300 0.050 0.000 1.178 3 R HN 0.497 nan 8.270 nan 0.000 0.499 4 K N -0.025 120.414 120.400 0.066 0.000 2.501 4 K HA 0.585 4.906 4.320 0.001 0.000 0.252 4 K C -1.750 174.902 176.600 0.087 0.000 0.934 4 K CA -0.778 55.550 56.287 0.068 0.000 0.797 4 K CB 1.727 34.274 32.500 0.077 0.000 1.270 4 K HN 0.393 nan 8.250 nan 0.000 0.431 5 V N 0.718 120.666 119.914 0.056 0.000 2.656 5 V HA 0.755 4.876 4.120 0.001 0.000 0.307 5 V C -0.957 175.133 176.094 -0.006 0.000 1.051 5 V CA -0.924 61.394 62.300 0.030 0.000 0.893 5 V CB 1.760 33.592 31.823 0.015 0.000 0.999 5 V HN 0.396 nan 8.190 nan 0.000 0.426 6 V N 4.563 124.452 119.914 -0.041 0.000 2.417 6 V HA 0.497 4.618 4.120 0.001 0.000 0.291 6 V C -0.071 175.963 176.094 -0.100 0.000 1.024 6 V CA -0.482 61.768 62.300 -0.083 0.000 0.861 6 V CB 1.829 33.631 31.823 -0.034 0.000 0.985 6 V HN 0.791 nan 8.190 nan 0.000 0.436 7 V N 5.913 125.778 119.914 -0.082 0.000 2.328 7 V HA 0.278 4.399 4.120 0.001 0.000 0.278 7 V C 0.098 176.169 176.094 -0.038 0.000 1.021 7 V CA -0.567 61.705 62.300 -0.047 0.000 0.838 7 V CB 1.704 33.518 31.823 -0.014 0.000 0.999 7 V HN 0.621 nan 8.190 nan 0.000 0.447 8 V N 5.267 125.169 119.914 -0.020 0.000 2.313 8 V HA 0.740 4.861 4.120 0.001 0.000 0.252 8 V C 0.813 176.937 176.094 0.049 0.000 1.112 8 V CA 0.610 62.918 62.300 0.013 0.000 0.984 8 V CB -0.169 31.669 31.823 0.025 0.000 1.157 8 V HN 1.168 nan 8.190 nan 0.000 0.493 9 G N 2.825 111.666 108.800 0.069 0.000 2.307 9 G HA2 0.429 4.389 3.960 0.001 0.000 0.348 9 G HA3 0.429 4.389 3.960 0.001 0.000 0.348 9 G C -0.206 174.784 174.900 0.149 0.000 1.603 9 G CA -0.276 44.893 45.100 0.115 0.000 0.961 9 G HN 0.862 nan 8.290 nan 0.000 0.686 10 G N -0.223 108.713 108.800 0.227 0.000 4.683 10 G HA2 0.682 4.643 3.960 0.001 0.000 0.273 10 G HA3 0.682 4.643 3.960 0.001 0.000 0.273 10 G C 0.600 175.621 174.900 0.201 0.000 1.065 10 G CA 1.030 46.326 45.100 0.327 0.000 0.837 10 G HN 1.274 nan 8.290 nan 0.000 0.526 11 G N -0.013 108.838 108.800 0.085 0.000 2.773 11 G HA2 0.381 4.341 3.960 0.001 0.000 0.186 11 G HA3 0.381 4.341 3.960 0.001 0.000 0.186 11 G C 1.192 176.021 174.900 -0.118 0.000 1.411 11 G CA 0.658 45.638 45.100 -0.201 0.000 1.054 11 G HN 0.039 nan 8.290 nan 0.000 0.579 12 T N 0.430 114.976 114.554 -0.013 0.000 2.720 12 T HA -0.069 4.281 4.350 0.001 0.000 0.268 12 T C 2.273 176.903 174.700 -0.116 0.000 1.037 12 T CA 1.691 63.759 62.100 -0.053 0.000 1.144 12 T CB -0.465 68.491 68.868 0.146 0.000 0.864 12 T HN 0.528 nan 8.240 nan 0.000 0.444 13 G N 0.255 109.038 108.800 -0.028 0.000 2.813 13 G HA2 0.222 4.183 3.960 0.001 0.000 0.209 13 G HA3 0.222 4.183 3.960 0.001 0.000 0.209 13 G C 1.486 176.368 174.900 -0.031 0.000 1.150 13 G CA 0.592 45.666 45.100 -0.042 0.000 0.785 13 G HN 0.542 nan 8.290 nan 0.000 0.535 14 G N 1.466 110.252 108.800 -0.023 0.000 2.453 14 G HA2 0.012 3.973 3.960 0.001 0.000 0.215 14 G HA3 0.012 3.973 3.960 0.001 0.000 0.215 14 G C 2.032 176.921 174.900 -0.019 0.000 1.201 14 G CA 1.362 46.476 45.100 0.023 0.000 0.784 14 G HN 0.502 nan 8.290 nan 0.000 0.545 15 A N -0.047 122.701 122.820 -0.120 0.000 2.024 15 A HA -0.000 4.320 4.320 0.001 0.000 0.220 15 A C 2.318 179.888 177.584 -0.023 0.000 1.164 15 A CA 2.341 54.306 52.037 -0.120 0.000 0.643 15 A CB -1.062 17.771 19.000 -0.278 0.000 0.806 15 A HN 0.344 nan 8.150 nan 0.000 0.451 16 T N 0.065 114.590 114.554 -0.048 0.000 2.012 16 T HA -0.350 4.001 4.350 0.001 0.000 0.167 16 T C 2.002 176.724 174.700 0.038 0.000 1.831 16 T CA 3.076 65.159 62.100 -0.029 0.000 1.030 16 T CB -0.793 68.051 68.868 -0.041 0.000 0.838 16 T HN 0.816 nan 8.240 nan 0.000 0.397 17 A N 0.685 123.525 122.820 0.035 0.000 1.975 17 A HA 0.458 4.779 4.320 0.001 0.000 0.215 17 A C 2.588 180.198 177.584 0.043 0.000 1.170 17 A CA 1.606 53.678 52.037 0.057 0.000 0.656 17 A CB -1.129 17.906 19.000 0.058 0.000 0.821 17 A HN 0.709 nan 8.150 nan 0.000 0.449 18 A N 0.550 123.384 122.820 0.023 0.000 1.883 18 A HA -0.347 3.974 4.320 0.001 0.000 0.222 18 A C 2.122 179.698 177.584 -0.014 0.000 1.339 18 A CA 2.635 54.679 52.037 0.012 0.000 0.692 18 A CB -0.701 18.311 19.000 0.019 0.000 0.845 18 A HN 0.525 nan 8.150 nan 0.000 0.467 19 K N -2.736 117.624 120.400 -0.066 0.000 2.098 19 K HA 0.001 4.322 4.320 0.001 0.000 0.203 19 K C 1.465 177.852 176.600 -0.355 0.000 1.051 19 K CA 0.866 56.999 56.287 -0.256 0.000 0.957 19 K CB -0.123 32.129 32.500 -0.414 0.000 0.738 19 K HN 0.519 nan 8.250 nan 0.000 0.447 20 Y N 0.356 120.573 120.300 -0.137 0.000 2.477 20 Y HA 0.096 4.647 4.550 0.001 0.000 0.303 20 Y C 1.419 177.280 175.900 -0.064 0.000 1.202 20 Y CA 0.271 58.304 58.100 -0.112 0.000 1.282 20 Y CB 0.209 38.606 38.460 -0.104 0.000 1.071 20 Y HN 0.101 nan 8.280 nan 0.000 0.510 21 I N -1.492 119.097 120.570 0.031 0.000 3.132 21 I HA -0.083 4.088 4.170 0.001 0.000 0.255 21 I C 2.002 178.121 176.117 0.004 0.000 1.118 21 I CA 0.307 61.627 61.300 0.033 0.000 1.463 21 I CB 0.192 38.215 38.000 0.039 0.000 1.356 21 I HN -0.122 nan 8.210 nan 0.000 0.463 22 K N 1.460 121.851 120.400 -0.014 0.000 2.026 22 K HA -0.104 4.217 4.320 0.001 0.000 0.208 22 K C 1.948 178.529 176.600 -0.032 0.000 1.048 22 K CA 1.357 57.643 56.287 -0.002 0.000 0.929 22 K CB -0.671 31.849 32.500 0.032 0.000 0.713 22 K HN 0.124 nan 8.250 nan 0.000 0.439 23 L N -0.133 121.013 121.223 -0.130 0.000 1.915 23 L HA -0.291 4.050 4.340 0.001 0.000 0.225 23 L C 2.061 178.878 176.870 -0.090 0.000 1.084 23 L CA 2.025 56.745 54.840 -0.201 0.000 0.788 23 L CB -0.978 40.787 42.059 -0.490 0.000 0.892 23 L HN 0.326 nan 8.230 nan 0.000 0.434 24 A N -0.988 121.798 122.820 -0.057 0.000 1.882 24 A HA -0.306 4.014 4.320 0.001 0.000 0.220 24 A C 1.123 178.711 177.584 0.006 0.000 1.253 24 A CA 2.407 54.449 52.037 0.008 0.000 0.664 24 A CB -0.601 18.431 19.000 0.053 0.000 0.838 24 A HN 0.676 nan 8.150 nan 0.000 0.460 25 D N -2.193 118.213 120.400 0.010 0.000 2.389 25 D HA 0.358 4.999 4.640 0.001 0.000 0.256 25 D C -2.397 173.912 176.300 0.015 0.000 1.239 25 D CA -2.043 51.966 54.000 0.015 0.000 0.925 25 D CB 1.295 42.110 40.800 0.024 0.000 1.145 25 D HN 0.007 nan 8.370 nan 0.000 0.542 26 P HA -0.078 nan 4.420 nan 0.000 0.231 26 P C 1.108 178.420 177.300 0.019 0.000 1.158 26 P CA 0.658 63.769 63.100 0.018 0.000 0.763 26 P CB 0.180 31.891 31.700 0.018 0.000 0.805 27 S N -1.394 114.318 115.700 0.019 0.000 2.503 27 S HA 0.052 4.523 4.470 0.001 0.000 0.217 27 S C 0.863 175.477 174.600 0.024 0.000 0.999 27 S CA -0.334 57.878 58.200 0.021 0.000 0.914 27 S CB -0.645 62.566 63.200 0.019 0.000 0.782 27 S HN 0.137 nan 8.310 nan 0.000 0.520 28 I N 2.667 123.252 120.570 0.026 0.000 2.291 28 I HA 0.374 4.545 4.170 0.001 0.000 0.292 28 I C -0.349 175.786 176.117 0.029 0.000 1.064 28 I CA -0.457 60.861 61.300 0.031 0.000 1.269 28 I CB 0.748 38.770 38.000 0.036 0.000 1.418 28 I HN 0.083 nan 8.210 nan 0.000 0.485 29 E N 6.028 126.246 120.200 0.029 0.000 2.360 29 E HA 0.208 4.559 4.350 0.001 0.000 0.269 29 E C -1.191 175.420 176.600 0.018 0.000 1.022 29 E CA -0.033 56.382 56.400 0.024 0.000 0.887 29 E CB 1.295 31.011 29.700 0.027 0.000 0.990 29 E HN 0.438 nan 8.360 nan 0.000 0.426 30 V N 4.102 124.019 119.914 0.006 0.000 2.531 30 V HA 0.649 4.770 4.120 0.001 0.000 0.301 30 V C -1.068 175.001 176.094 -0.041 0.000 1.034 30 V CA -0.253 62.039 62.300 -0.013 0.000 0.865 30 V CB 1.960 33.782 31.823 -0.001 0.000 0.995 30 V HN 0.759 nan 8.190 nan 0.000 0.424 31 T N 6.936 121.435 114.554 -0.092 0.000 2.797 31 T HA 0.637 4.987 4.350 0.001 0.000 0.279 31 T C -0.561 174.029 174.700 -0.183 0.000 0.991 31 T CA -0.326 61.670 62.100 -0.173 0.000 0.979 31 T CB 1.556 70.222 68.868 -0.338 0.000 0.943 31 T HN 0.845 nan 8.240 nan 0.000 0.444 32 L N 3.829 124.959 121.223 -0.155 0.000 2.298 32 L HA 0.604 4.945 4.340 0.001 0.000 0.284 32 L C -0.989 175.788 176.870 -0.155 0.000 1.013 32 L CA -0.817 53.958 54.840 -0.108 0.000 0.824 32 L CB 0.490 42.536 42.059 -0.022 0.000 1.221 32 L HN 0.674 nan 8.230 nan 0.000 0.418 33 I N 4.743 125.233 120.570 -0.133 0.000 2.301 33 I HA 0.345 4.516 4.170 0.001 0.000 0.292 33 I C -0.414 175.681 176.117 -0.037 0.000 1.046 33 I CA -0.195 61.044 61.300 -0.101 0.000 1.282 33 I CB 1.105 39.067 38.000 -0.064 0.000 1.409 33 I HN 0.592 nan 8.210 nan 0.000 0.484 34 E N 9.912 130.075 120.200 -0.063 0.000 2.263 34 E HA 0.377 4.728 4.350 0.001 0.000 0.268 34 E C -2.295 174.332 176.600 0.045 0.000 0.884 34 E CA -1.950 54.449 56.400 -0.001 0.000 0.766 34 E CB 2.184 31.854 29.700 -0.049 0.000 1.196 34 E HN 0.124 nan 8.360 nan 0.000 0.416 35 P HA -0.148 nan 4.420 nan 0.000 0.217 35 P C -0.257 177.087 177.300 0.073 0.000 1.150 35 P CA 0.783 63.934 63.100 0.086 0.000 0.832 35 P CB 0.287 32.037 31.700 0.082 0.000 0.787 36 N N -0.430 118.324 118.700 0.090 0.000 2.498 36 N HA 0.101 4.841 4.740 0.001 0.000 0.287 36 N C 0.919 176.408 175.510 -0.035 0.000 1.097 36 N CA 0.009 53.094 53.050 0.058 0.000 0.973 36 N CB 1.353 39.929 38.487 0.148 0.000 1.153 36 N HN -0.116 nan 8.380 nan 0.000 0.472 37 T N 0.549 115.002 114.554 -0.168 0.000 2.821 37 T HA -0.035 4.315 4.350 0.001 0.000 0.267 37 T C -0.028 174.686 174.700 0.023 0.000 1.046 37 T CA 1.017 62.919 62.100 -0.331 0.000 1.139 37 T CB 0.066 68.755 68.868 -0.298 0.000 0.871 37 T HN 0.528 nan 8.240 nan 0.000 0.454 38 D N -0.860 119.606 120.400 0.110 0.000 2.423 38 D HA 0.422 5.063 4.640 0.001 0.000 0.235 38 D C -1.439 174.987 176.300 0.210 0.000 1.011 38 D CA -0.632 53.436 54.000 0.114 0.000 0.963 38 D CB 1.468 42.184 40.800 -0.141 0.000 1.349 38 D HN 0.104 nan 8.370 nan 0.000 0.508 39 Y N 0.843 121.045 120.300 -0.163 0.000 2.350 39 Y HA 0.397 4.948 4.550 0.001 0.000 0.338 39 Y C -1.552 174.160 175.900 -0.313 0.000 0.961 39 Y CA -0.745 57.254 58.100 -0.169 0.000 1.100 39 Y CB 0.689 38.868 38.460 -0.469 0.000 1.179 39 Y HN 0.230 nan 8.280 nan 0.000 0.454 40 Y N 4.336 124.243 120.300 -0.654 0.000 2.341 40 Y HA 0.224 4.774 4.550 0.001 0.000 0.337 40 Y C 1.561 176.953 175.900 -0.846 0.000 1.014 40 Y CA -0.241 57.547 58.100 -0.520 0.000 1.111 40 Y CB 2.116 40.385 38.460 -0.319 0.000 1.194 40 Y HN 0.723 nan 8.280 nan 0.000 0.462 41 T N 0.918 115.222 114.554 -0.416 0.000 2.607 41 T HA -0.296 4.055 4.350 0.001 0.000 0.267 41 T C 1.677 176.112 174.700 -0.442 0.000 1.049 41 T CA 2.249 64.036 62.100 -0.521 0.000 1.162 41 T CB -0.344 68.403 68.868 -0.201 0.000 0.863 41 T HN 1.040 nan 8.240 nan 0.000 0.424 42 C N -1.289 117.885 119.300 -0.210 0.000 5.885 42 C HA -0.291 4.170 4.460 0.001 0.000 0.327 42 C C 1.816 176.819 174.990 0.022 0.000 2.426 42 C CA 1.237 60.183 59.018 -0.121 0.000 2.190 42 C CB -2.324 25.319 27.740 -0.163 0.000 3.229 42 C HN 0.738 nan 8.230 nan 0.000 0.266 43 Y N 0.308 120.730 120.300 0.204 0.000 2.102 43 Y HA -0.049 4.501 4.550 0.001 0.000 0.280 43 Y C 2.132 178.199 175.900 0.278 0.000 1.178 43 Y CA 1.902 60.200 58.100 0.331 0.000 1.146 43 Y CB -0.821 38.013 38.460 0.624 0.000 0.968 43 Y HN 0.389 nan 8.280 nan 0.000 0.504 44 L N 0.781 122.176 121.223 0.286 0.000 2.872 44 L HA 0.181 4.521 4.340 0.001 0.000 0.245 44 L C 1.606 178.487 176.870 0.018 0.000 1.211 44 L CA 0.591 55.486 54.840 0.091 0.000 1.013 44 L CB -0.876 41.027 42.059 -0.260 0.000 1.326 44 L HN 0.365 nan 8.230 nan 0.000 0.525 45 S N -1.719 114.000 115.700 0.031 0.000 2.436 45 S HA -0.086 4.385 4.470 0.001 0.000 0.228 45 S C 1.480 176.097 174.600 0.028 0.000 1.014 45 S CA 0.345 58.548 58.200 0.005 0.000 0.950 45 S CB -0.157 63.034 63.200 -0.015 0.000 0.784 45 S HN 0.453 nan 8.310 nan 0.000 0.504 46 N N 1.795 120.532 118.700 0.062 0.000 2.272 46 N HA -0.124 4.616 4.740 0.001 0.000 0.185 46 N C 1.590 177.157 175.510 0.094 0.000 1.014 46 N CA 1.182 54.287 53.050 0.091 0.000 0.870 46 N CB -0.232 38.335 38.487 0.133 0.000 0.975 46 N HN 0.608 nan 8.380 nan 0.000 0.433 47 E N 0.618 120.867 120.200 0.082 0.000 2.208 47 E HA -0.069 4.282 4.350 0.001 0.000 0.193 47 E C 1.945 178.577 176.600 0.054 0.000 0.988 47 E CA 0.420 56.869 56.400 0.082 0.000 0.828 47 E CB 0.304 30.038 29.700 0.056 0.000 0.763 47 E HN 0.132 nan 8.360 nan 0.000 0.478 48 V N 1.468 121.392 119.914 0.017 0.000 2.270 48 V HA -0.245 3.875 4.120 0.001 0.000 0.245 48 V C 2.299 178.382 176.094 -0.019 0.000 1.043 48 V CA 1.400 63.696 62.300 -0.007 0.000 1.014 48 V CB -0.397 31.415 31.823 -0.018 0.000 0.645 48 V HN 0.270 nan 8.190 nan 0.000 0.447 49 I N 1.138 121.702 120.570 -0.009 0.000 2.567 49 I HA -0.142 4.029 4.170 0.001 0.000 0.257 49 I C 2.352 178.448 176.117 -0.036 0.000 1.184 49 I CA 1.494 62.772 61.300 -0.037 0.000 1.451 49 I CB -0.750 37.252 38.000 0.004 0.000 1.089 49 I HN 0.430 nan 8.210 nan 0.000 0.441 50 G N -0.018 108.826 108.800 0.073 0.000 2.623 50 G HA2 0.187 4.147 3.960 0.001 0.000 0.214 50 G HA3 0.187 4.147 3.960 0.001 0.000 0.214 50 G C 1.304 176.287 174.900 0.138 0.000 1.138 50 G CA 0.628 45.850 45.100 0.204 0.000 0.794 50 G HN 0.535 nan 8.290 nan 0.000 0.535 51 G N -0.164 108.667 108.800 0.052 0.000 2.135 51 G HA2 -0.174 3.787 3.960 0.001 0.000 0.183 51 G HA3 -0.174 3.787 3.960 0.001 0.000 0.183 51 G C 0.521 175.478 174.900 0.096 0.000 1.004 51 G CA 0.432 45.541 45.100 0.016 0.000 0.677 51 G HN 0.378 nan 8.290 nan 0.000 0.512 52 D N -0.483 119.989 120.400 0.120 0.000 2.422 52 D HA 0.088 4.729 4.640 0.001 0.000 0.218 52 D C 1.264 177.578 176.300 0.024 0.000 1.047 52 D CA 0.111 54.171 54.000 0.100 0.000 0.885 52 D CB 0.593 41.474 40.800 0.134 0.000 1.035 52 D HN 0.375 nan 8.370 nan 0.000 0.502 53 R N 1.753 122.254 120.500 0.001 0.000 2.312 53 R HA 0.245 4.586 4.340 0.001 0.000 0.311 53 R C 0.153 176.438 176.300 -0.024 0.000 1.004 53 R CA -0.515 55.562 56.100 -0.039 0.000 0.902 53 R CB 1.595 31.852 30.300 -0.071 0.000 1.073 53 R HN -0.224 nan 8.270 nan 0.000 0.457 54 K N 3.871 124.257 120.400 -0.023 0.000 2.416 54 K HA -0.026 4.295 4.320 0.001 0.000 0.283 54 K C 1.306 177.901 176.600 -0.009 0.000 1.037 54 K CA -0.078 56.201 56.287 -0.013 0.000 0.995 54 K CB 0.837 33.331 32.500 -0.010 0.000 0.938 54 K HN 0.515 nan 8.250 nan 0.000 0.475 55 L N 3.166 124.391 121.223 0.003 0.000 2.283 55 L HA -0.267 4.073 4.340 0.001 0.000 0.217 55 L C 1.974 178.888 176.870 0.073 0.000 1.104 55 L CA 1.888 56.752 54.840 0.040 0.000 0.772 55 L CB -0.192 41.887 42.059 0.034 0.000 0.899 55 L HN 0.760 nan 8.230 nan 0.000 0.439 56 E N -0.394 119.822 120.200 0.027 0.000 2.038 56 E HA -0.220 4.130 4.350 0.001 0.000 0.195 56 E C 2.029 178.589 176.600 -0.066 0.000 1.000 56 E CA 1.745 58.134 56.400 -0.018 0.000 0.803 56 E CB 0.088 29.779 29.700 -0.016 0.000 0.750 56 E HN 0.550 nan 8.360 nan 0.000 0.448 57 S N 0.495 116.180 115.700 -0.025 0.000 2.428 57 S HA -0.213 4.258 4.470 0.001 0.000 0.240 57 S C 1.681 176.328 174.600 0.079 0.000 1.036 57 S CA 1.059 59.273 58.200 0.023 0.000 1.009 57 S CB -0.219 62.980 63.200 -0.002 0.000 0.803 57 S HN 0.251 nan 8.310 nan 0.000 0.486 58 I N 0.776 121.343 120.570 -0.004 0.000 3.428 58 I HA 0.150 4.320 4.170 0.001 0.000 0.286 58 I C 0.829 176.762 176.117 -0.307 0.000 1.287 58 I CA 0.428 61.747 61.300 0.031 0.000 1.396 58 I CB -0.214 37.823 38.000 0.063 0.000 1.062 58 I HN 0.069 nan 8.210 nan 0.000 0.471 59 K N 0.356 120.374 120.400 -0.637 0.000 2.235 59 K HA 0.424 4.745 4.320 0.001 0.000 0.266 59 K C -1.171 174.661 176.600 -1.279 0.000 0.980 59 K CA -0.452 55.239 56.287 -0.992 0.000 0.849 59 K CB 0.634 32.616 32.500 -0.864 0.000 1.098 59 K HN 0.116 nan 8.250 nan 0.000 0.445 60 H N 0.825 119.689 119.070 -0.343 0.000 2.667 60 H HA 0.337 4.894 4.556 0.001 0.000 0.353 60 H C 0.190 175.308 175.328 -0.350 0.000 1.072 60 H CA -0.728 55.128 56.048 -0.321 0.000 1.214 60 H CB 2.072 31.587 29.762 -0.411 0.000 1.600 60 H HN 0.810 nan 8.280 nan 0.000 0.527 61 G N 0.286 108.980 108.800 -0.176 0.000 2.543 61 G HA2 0.147 4.108 3.960 0.001 0.000 0.290 61 G HA3 0.147 4.108 3.960 0.001 0.000 0.290 61 G C -0.788 174.079 174.900 -0.056 0.000 1.310 61 G CA -0.355 44.737 45.100 -0.013 0.000 1.025 61 G HN 0.625 nan 8.290 nan 0.000 0.502 62 Y N -0.318 119.993 120.300 0.019 0.000 2.751 62 Y HA 0.240 4.790 4.550 0.001 0.000 0.289 62 Y C 1.689 177.615 175.900 0.043 0.000 1.110 62 Y CA -1.026 57.104 58.100 0.051 0.000 1.251 62 Y CB 0.411 38.910 38.460 0.065 0.000 1.178 62 Y HN 0.450 nan 8.280 nan 0.000 0.540 63 D N 0.005 120.483 120.400 0.131 0.000 2.091 63 D HA -0.128 4.513 4.640 0.001 0.000 0.199 63 D C 2.266 178.581 176.300 0.025 0.000 0.980 63 D CA 1.538 55.579 54.000 0.068 0.000 0.831 63 D CB -0.137 40.682 40.800 0.033 0.000 0.987 63 D HN 0.536 nan 8.370 nan 0.000 0.460 64 G N 1.512 110.320 108.800 0.014 0.000 2.476 64 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 64 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 64 G C 1.633 176.531 174.900 -0.003 0.000 1.164 64 G CA 0.375 45.466 45.100 -0.015 0.000 0.768 64 G HN 0.133 nan 8.290 nan 0.000 0.560 65 L N 0.313 121.599 121.223 0.105 0.000 2.127 65 L HA 0.041 4.382 4.340 0.001 0.000 0.211 65 L C 2.886 179.803 176.870 0.079 0.000 1.089 65 L CA 1.305 56.244 54.840 0.165 0.000 0.757 65 L CB -0.529 41.630 42.059 0.167 0.000 0.899 65 L HN 0.187 nan 8.230 nan 0.000 0.434 66 R N -1.591 118.930 120.500 0.035 0.000 2.119 66 R HA 0.020 4.361 4.340 0.001 0.000 0.222 66 R C 2.173 178.432 176.300 -0.069 0.000 1.088 66 R CA 0.896 56.998 56.100 0.003 0.000 0.984 66 R CB -0.240 30.072 30.300 0.020 0.000 0.884 66 R HN 0.355 nan 8.270 nan 0.000 0.447 67 A N 0.489 123.220 122.820 -0.149 0.000 1.972 67 A HA -0.172 4.149 4.320 0.001 0.000 0.219 67 A C 1.232 178.571 177.584 -0.409 0.000 1.169 67 A CA 1.304 53.190 52.037 -0.251 0.000 0.635 67 A CB -0.621 18.208 19.000 -0.285 0.000 0.810 67 A HN 0.388 nan 8.150 nan 0.000 0.446 68 H N -0.814 118.241 119.070 -0.025 0.000 2.568 68 H HA 0.305 4.862 4.556 0.001 0.000 0.275 68 H C 1.474 176.787 175.328 -0.025 0.000 1.028 68 H CA 0.613 56.639 56.048 -0.037 0.000 1.173 68 H CB -0.237 29.486 29.762 -0.064 0.000 1.335 68 H HN 0.640 nan 8.280 nan 0.000 0.614 69 G N 1.039 109.823 108.800 -0.026 0.000 2.182 69 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 69 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 69 G C 0.280 175.190 174.900 0.016 0.000 1.042 69 G CA 0.356 45.456 45.100 -0.001 0.000 0.775 69 G HN 0.593 nan 8.290 nan 0.000 0.501 70 I N -2.481 118.104 120.570 0.025 0.000 2.428 70 I HA 0.837 5.008 4.170 0.001 0.000 0.296 70 I C -0.154 175.962 176.117 -0.002 0.000 0.985 70 I CA -1.335 59.976 61.300 0.019 0.000 1.260 70 I CB 1.389 39.413 38.000 0.039 0.000 1.389 70 I HN -0.028 nan 8.210 nan 0.000 0.484 71 Q N 5.153 124.937 119.800 -0.026 0.000 2.314 71 Q HA 0.490 4.831 4.340 0.001 0.000 0.259 71 Q C -0.690 175.254 176.000 -0.093 0.000 0.951 71 Q CA -0.588 55.190 55.803 -0.043 0.000 0.909 71 Q CB 2.124 30.846 28.738 -0.027 0.000 1.236 71 Q HN 0.650 nan 8.270 nan 0.000 0.444 72 V N 4.329 124.170 119.914 -0.122 0.000 2.461 72 V HA 0.327 4.447 4.120 0.001 0.000 0.275 72 V C -0.749 175.185 176.094 -0.268 0.000 1.047 72 V CA -0.459 61.692 62.300 -0.249 0.000 0.955 72 V CB 1.026 32.608 31.823 -0.402 0.000 0.988 72 V HN 0.616 nan 8.190 nan 0.000 0.471 73 V N 7.381 127.159 119.914 -0.227 0.000 2.333 73 V HA 0.323 4.443 4.120 0.001 0.000 0.274 73 V C -0.110 175.910 176.094 -0.123 0.000 1.028 73 V CA -0.455 61.792 62.300 -0.088 0.000 0.851 73 V CB 0.960 32.763 31.823 -0.034 0.000 1.000 73 V HN 0.957 nan 8.190 nan 0.000 0.456 74 H N 3.395 122.440 119.070 -0.042 0.000 2.923 74 H HA 0.331 4.888 4.556 0.001 0.000 0.251 74 H C -0.074 175.245 175.328 -0.014 0.000 1.741 74 H CA -0.094 55.910 56.048 -0.073 0.000 1.387 74 H CB 0.225 29.925 29.762 -0.104 0.000 1.740 74 H HN 0.690 nan 8.280 nan 0.000 0.544 75 D N -0.355 120.107 120.400 0.103 0.000 2.961 75 D HA 0.461 5.101 4.640 0.001 0.000 0.257 75 D C -0.654 175.699 176.300 0.089 0.000 1.211 75 D CA -0.662 53.398 54.000 0.101 0.000 1.066 75 D CB 1.743 42.622 40.800 0.133 0.000 1.291 75 D HN 0.183 nan 8.370 nan 0.000 0.629 76 S N -0.550 115.208 115.700 0.096 0.000 2.566 76 S HA 0.695 5.166 4.470 0.001 0.000 0.273 76 S C -0.918 173.741 174.600 0.098 0.000 1.157 76 S CA -0.606 57.647 58.200 0.088 0.000 0.938 76 S CB 1.601 64.847 63.200 0.076 0.000 1.087 76 S HN 0.633 nan 8.310 nan 0.000 0.474 77 A N 1.673 124.551 122.820 0.095 0.000 2.511 77 A HA 0.502 4.822 4.320 0.001 0.000 0.242 77 A C 0.934 178.569 177.584 0.086 0.000 1.069 77 A CA 0.316 52.413 52.037 0.100 0.000 0.763 77 A CB 0.099 19.152 19.000 0.089 0.000 1.001 77 A HN 0.776 nan 8.150 nan 0.000 0.498 78 T N 0.778 115.382 114.554 0.083 0.000 2.992 78 T HA 0.389 4.739 4.350 0.001 0.000 0.255 78 T C 0.515 175.252 174.700 0.063 0.000 0.938 78 T CA 0.752 62.892 62.100 0.066 0.000 0.895 78 T CB 0.270 69.172 68.868 0.057 0.000 1.221 78 T HN 1.270 nan 8.240 nan 0.000 0.512 79 G N 0.933 109.777 108.800 0.073 0.000 2.739 79 G HA2 0.710 4.671 3.960 0.001 0.000 0.292 79 G HA3 0.710 4.671 3.960 0.001 0.000 0.292 79 G C -1.723 173.231 174.900 0.091 0.000 1.444 79 G CA -0.287 44.854 45.100 0.069 0.000 1.144 79 G HN 0.304 nan 8.290 nan 0.000 0.550 80 I N 0.942 121.563 120.570 0.084 0.000 3.195 80 I HA 0.698 4.868 4.170 0.001 0.000 0.313 80 I C 0.043 176.192 176.117 0.054 0.000 1.237 80 I CA -0.315 61.047 61.300 0.102 0.000 0.963 80 I CB 2.833 40.897 38.000 0.107 0.000 1.278 80 I HN 0.739 nan 8.210 nan 0.000 0.460 81 D N 0.939 121.351 120.400 0.019 0.000 1.718 81 D HA -0.080 4.561 4.640 0.001 0.000 0.265 81 D C -2.563 173.656 176.300 -0.135 0.000 0.395 81 D CA 0.125 54.074 54.000 -0.085 0.000 1.189 81 D CB -0.660 40.122 40.800 -0.029 0.000 1.492 81 D HN 0.212 nan 8.370 nan 0.000 0.801 82 P HA 0.145 nan 4.420 nan 0.000 0.248 82 P C -0.387 176.893 177.300 -0.032 0.000 1.254 82 P CA 0.601 63.664 63.100 -0.061 0.000 1.252 82 P CB -0.241 31.430 31.700 -0.047 0.000 1.465 83 D N 1.498 121.867 120.400 -0.051 0.000 2.357 83 D HA -0.185 4.456 4.640 0.001 0.000 0.216 83 D C 0.717 177.024 176.300 0.013 0.000 0.973 83 D CA 1.124 55.165 54.000 0.068 0.000 0.912 83 D CB -0.420 40.377 40.800 -0.006 0.000 0.900 83 D HN 0.298 nan 8.370 nan 0.000 0.501 84 K N 1.159 121.511 120.400 -0.080 0.000 3.025 84 K HA 0.027 4.347 4.320 0.001 0.000 0.260 84 K C 0.767 177.206 176.600 -0.268 0.000 1.023 84 K CA -0.013 56.195 56.287 -0.131 0.000 1.194 84 K CB 0.030 32.480 32.500 -0.083 0.000 1.094 84 K HN 0.151 nan 8.250 nan 0.000 0.460 85 K N 0.058 120.103 120.400 -0.593 0.000 3.533 85 K HA -0.147 4.174 4.320 0.001 0.000 0.289 85 K C -0.966 175.226 176.600 -0.680 0.000 1.317 85 K CA 0.513 56.243 56.287 -0.927 0.000 0.967 85 K CB -0.803 31.454 32.500 -0.405 0.000 1.323 85 K HN 0.190 nan 8.250 nan 0.000 0.477 86 L N 2.295 123.315 121.223 -0.339 0.000 2.305 86 L HA 0.435 4.775 4.340 0.001 0.000 0.284 86 L C -0.021 176.941 176.870 0.153 0.000 1.013 86 L CA -0.654 54.157 54.840 -0.048 0.000 0.819 86 L CB 1.736 43.777 42.059 -0.030 0.000 1.227 86 L HN -0.036 nan 8.230 nan 0.000 0.417 87 V N 4.582 124.650 119.914 0.256 0.000 2.270 87 V HA 0.257 4.378 4.120 0.001 0.000 0.263 87 V C 0.547 176.782 176.094 0.236 0.000 1.066 87 V CA -0.807 61.662 62.300 0.281 0.000 0.857 87 V CB 1.078 33.095 31.823 0.324 0.000 1.099 87 V HN 0.622 nan 8.190 nan 0.000 0.476 88 K N 3.321 123.809 120.400 0.147 0.000 2.312 88 K HA 0.361 4.681 4.320 0.001 0.000 0.287 88 K C -0.186 176.481 176.600 0.111 0.000 1.062 88 K CA -0.055 56.288 56.287 0.093 0.000 0.934 88 K CB 0.536 33.069 32.500 0.056 0.000 1.027 88 K HN 0.628 nan 8.250 nan 0.000 0.478 89 T N 2.821 117.438 114.554 0.105 0.000 2.797 89 T HA 0.398 4.748 4.350 0.001 0.000 0.279 89 T C -0.401 174.342 174.700 0.072 0.000 0.991 89 T CA -0.711 61.466 62.100 0.128 0.000 0.979 89 T CB 1.589 70.593 68.868 0.226 0.000 0.943 89 T HN 0.710 nan 8.240 nan 0.000 0.444 90 A N 1.765 124.627 122.820 0.070 0.000 2.483 90 A HA 0.547 4.867 4.320 0.001 0.000 0.238 90 A C 1.524 179.136 177.584 0.046 0.000 1.070 90 A CA 0.456 52.522 52.037 0.048 0.000 0.770 90 A CB -0.722 18.308 19.000 0.049 0.000 1.008 90 A HN 1.757 nan 8.150 nan 0.000 0.497 91 G N -0.105 108.712 108.800 0.028 0.000 2.157 91 G HA2 0.214 4.174 3.960 0.001 0.000 0.239 91 G HA3 0.214 4.174 3.960 0.001 0.000 0.239 91 G C 1.423 176.326 174.900 0.005 0.000 0.982 91 G CA 0.900 46.013 45.100 0.022 0.000 0.650 91 G HN 2.834 nan 8.290 nan 0.000 0.527 92 G N -0.233 108.563 108.800 -0.008 0.000 2.882 92 G HA2 0.334 4.295 3.960 0.001 0.000 0.198 92 G HA3 0.334 4.295 3.960 0.001 0.000 0.198 92 G C 1.149 176.004 174.900 -0.075 0.000 1.977 92 G CA 1.291 46.370 45.100 -0.036 0.000 1.541 92 G HN 2.192 nan 8.290 nan 0.000 0.567 93 A N 1.013 123.758 122.820 -0.125 0.000 2.586 93 A HA 0.474 4.795 4.320 0.001 0.000 0.231 93 A C 0.262 177.660 177.584 -0.310 0.000 1.055 93 A CA 1.482 53.337 52.037 -0.303 0.000 0.756 93 A CB 0.004 18.698 19.000 -0.509 0.000 0.988 93 A HN 0.618 nan 8.150 nan 0.000 0.509 94 E N -0.125 119.822 120.200 -0.421 0.000 2.248 94 E HA 0.588 4.939 4.350 0.001 0.000 0.267 94 E C -1.767 174.615 176.600 -0.362 0.000 0.877 94 E CA -0.230 56.029 56.400 -0.235 0.000 0.759 94 E CB 1.575 31.201 29.700 -0.123 0.000 1.182 94 E HN 0.519 nan 8.360 nan 0.000 0.418 95 F N 0.489 120.458 119.950 0.032 0.000 2.529 95 F HA 0.435 4.962 4.527 0.001 0.000 0.320 95 F C 0.764 176.587 175.800 0.039 0.000 1.118 95 F CA -0.741 57.283 58.000 0.040 0.000 0.915 95 F CB 1.982 41.019 39.000 0.063 0.000 1.161 95 F HN 0.452 nan 8.300 nan 0.000 0.445 96 G N 1.695 110.619 108.800 0.207 0.000 2.503 96 G HA2 0.425 4.386 3.960 0.001 0.000 0.257 96 G HA3 0.425 4.386 3.960 0.001 0.000 0.257 96 G C -1.732 173.249 174.900 0.134 0.000 1.214 96 G CA -0.187 44.953 45.100 0.067 0.000 0.839 96 G HN 0.648 nan 8.290 nan 0.000 0.559 97 Y N -1.644 118.687 120.300 0.051 0.000 2.562 97 Y HA 0.536 5.086 4.550 0.001 0.000 0.345 97 Y C 0.021 175.929 175.900 0.013 0.000 1.045 97 Y CA -1.683 56.433 58.100 0.026 0.000 1.028 97 Y CB 1.352 39.819 38.460 0.012 0.000 1.297 97 Y HN 0.398 nan 8.280 nan 0.000 0.463 98 D N 0.930 121.499 120.400 0.283 0.000 2.323 98 D HA 0.144 4.785 4.640 0.001 0.000 0.218 98 D C -0.025 176.446 176.300 0.284 0.000 0.973 98 D CA 0.794 54.912 54.000 0.198 0.000 0.890 98 D CB 0.585 41.451 40.800 0.109 0.000 1.011 98 D HN 0.519 nan 8.370 nan 0.000 0.499 99 R N -0.809 119.817 120.500 0.210 0.000 2.771 99 R HA 0.502 4.843 4.340 0.001 0.000 0.274 99 R C -1.570 174.557 176.300 -0.288 0.000 0.987 99 R CA -0.465 55.611 56.100 -0.040 0.000 0.908 99 R CB 3.115 33.357 30.300 -0.096 0.000 1.213 99 R HN 0.031 nan 8.270 nan 0.000 0.468 100 C N 2.030 120.979 119.300 -0.585 0.000 2.698 100 C HA 0.701 5.162 4.460 0.001 0.000 0.309 100 C C -1.141 173.644 174.990 -0.342 0.000 1.186 100 C CA -0.399 58.261 59.018 -0.596 0.000 1.474 100 C CB 1.536 28.568 27.740 -1.180 0.000 2.020 100 C HN 0.561 nan 8.230 nan 0.000 0.474 101 V N 5.885 125.699 119.914 -0.167 0.000 2.357 101 V HA 0.446 4.566 4.120 0.001 0.000 0.284 101 V C -0.215 175.863 176.094 -0.027 0.000 1.018 101 V CA -0.362 61.922 62.300 -0.028 0.000 0.841 101 V CB 1.537 33.379 31.823 0.031 0.000 0.991 101 V HN 0.717 nan 8.190 nan 0.000 0.437 102 V N 4.632 124.551 119.914 0.008 0.000 2.350 102 V HA 0.705 4.826 4.120 0.001 0.000 0.276 102 V C 0.476 176.602 176.094 0.053 0.000 1.028 102 V CA -0.170 62.147 62.300 0.028 0.000 0.860 102 V CB 1.450 33.297 31.823 0.042 0.000 0.990 102 V HN 0.957 nan 8.190 nan 0.000 0.453 103 A N 7.363 130.218 122.820 0.059 0.000 3.159 103 A HA 0.645 4.966 4.320 0.001 0.000 0.330 103 A C -1.786 175.861 177.584 0.105 0.000 1.032 103 A CA -0.871 51.208 52.037 0.070 0.000 0.841 103 A CB 0.800 19.828 19.000 0.047 0.000 1.093 103 A HN 0.640 nan 8.150 nan 0.000 0.478 104 P HA 0.312 nan 4.420 nan 0.000 0.274 104 P C 0.834 178.232 177.300 0.163 0.000 1.352 104 P CA 0.931 64.113 63.100 0.137 0.000 0.947 104 P CB 0.533 32.303 31.700 0.117 0.000 1.437 105 G N 1.687 110.597 108.800 0.184 0.000 2.542 105 G HA2 -0.179 3.782 3.960 0.001 0.000 0.235 105 G HA3 -0.179 3.782 3.960 0.001 0.000 0.235 105 G C -0.621 174.413 174.900 0.223 0.000 1.286 105 G CA -0.051 45.176 45.100 0.212 0.000 0.904 105 G HN 0.314 nan 8.290 nan 0.000 0.577 106 I N -1.259 119.442 120.570 0.218 0.000 2.525 106 I HA 0.751 4.922 4.170 0.001 0.000 0.301 106 I C 0.182 176.365 176.117 0.111 0.000 0.992 106 I CA -1.914 59.499 61.300 0.189 0.000 1.162 106 I CB 1.839 39.995 38.000 0.260 0.000 1.332 106 I HN 0.751 nan 8.210 nan 0.000 0.458 107 E N 4.888 125.106 120.200 0.031 0.000 2.046 107 E HA 0.326 4.677 4.350 0.001 0.000 0.279 107 E C -1.238 175.352 176.600 -0.016 0.000 0.989 107 E CA -0.690 55.730 56.400 0.033 0.000 0.798 107 E CB 0.698 30.401 29.700 0.005 0.000 1.086 107 E HN 0.676 nan 8.360 nan 0.000 0.399 108 L N 6.140 127.346 121.223 -0.028 0.000 2.530 108 L HA 0.081 4.422 4.340 0.001 0.000 0.273 108 L C 0.393 177.082 176.870 -0.301 0.000 1.141 108 L CA 0.347 55.074 54.840 -0.188 0.000 0.905 108 L CB 0.171 42.084 42.059 -0.243 0.000 1.202 108 L HN 0.580 nan 8.230 nan 0.000 0.473 109 I N 4.556 125.023 120.570 -0.171 0.000 2.349 109 I HA -0.071 4.100 4.170 0.001 0.000 0.302 109 I C 0.699 176.794 176.117 -0.035 0.000 1.180 109 I CA -0.110 61.149 61.300 -0.069 0.000 1.405 109 I CB -0.428 37.545 38.000 -0.046 0.000 1.474 109 I HN 0.607 nan 8.210 nan 0.000 0.632 110 Y N 3.802 124.182 120.300 0.132 0.000 2.040 110 Y HA -0.303 4.248 4.550 0.001 0.000 0.275 110 Y C 1.940 177.957 175.900 0.195 0.000 1.171 110 Y CA 1.648 59.876 58.100 0.213 0.000 1.123 110 Y CB -0.359 38.159 38.460 0.096 0.000 0.963 110 Y HN 0.599 nan 8.280 nan 0.000 0.493 111 D N 0.211 120.786 120.400 0.290 0.000 2.934 111 D HA 0.008 4.649 4.640 0.001 0.000 0.237 111 D C 0.593 176.958 176.300 0.109 0.000 1.158 111 D CA 0.170 54.275 54.000 0.175 0.000 0.971 111 D CB 0.331 41.202 40.800 0.118 0.000 1.123 111 D HN 0.310 nan 8.370 nan 0.000 0.467 112 K N 0.353 120.813 120.400 0.100 0.000 2.462 112 K HA 0.185 4.506 4.320 0.001 0.000 0.201 112 K C 0.877 177.498 176.600 0.036 0.000 1.268 112 K CA -0.181 56.132 56.287 0.044 0.000 0.933 112 K CB 1.421 33.926 32.500 0.009 0.000 1.162 112 K HN 0.395 nan 8.250 nan 0.000 0.527 113 I N 1.873 122.477 120.570 0.056 0.000 2.321 113 I HA 0.198 4.368 4.170 0.001 0.000 0.291 113 I C -0.270 175.914 176.117 0.111 0.000 0.998 113 I CA -0.459 60.860 61.300 0.032 0.000 1.227 113 I CB 1.150 39.105 38.000 -0.074 0.000 1.368 113 I HN 0.032 nan 8.210 nan 0.000 0.466 114 E N 6.291 126.535 120.200 0.072 0.000 2.316 114 E HA 0.401 4.751 4.350 0.001 0.000 0.275 114 E C 0.627 177.280 176.600 0.088 0.000 1.029 114 E CA 0.388 56.833 56.400 0.074 0.000 0.871 114 E CB 0.741 30.466 29.700 0.043 0.000 1.022 114 E HN 1.051 nan 8.360 nan 0.000 0.418 115 G N 3.285 112.144 108.800 0.097 0.000 2.135 115 G HA2 -0.263 3.698 3.960 0.001 0.000 0.183 115 G HA3 -0.263 3.698 3.960 0.001 0.000 0.183 115 G C -1.010 173.997 174.900 0.178 0.000 1.004 115 G CA 0.133 45.292 45.100 0.098 0.000 0.677 115 G HN 0.519 nan 8.290 nan 0.000 0.512 116 Y N -0.094 120.218 120.300 0.021 0.000 2.571 116 Y HA 0.724 5.275 4.550 0.001 0.000 0.341 116 Y C -0.009 175.917 175.900 0.044 0.000 1.076 116 Y CA -0.087 58.039 58.100 0.043 0.000 1.029 116 Y CB 2.216 40.726 38.460 0.083 0.000 1.308 116 Y HN 0.471 nan 8.280 nan 0.000 0.461 117 S N 1.539 116.882 115.700 -0.595 0.000 2.654 117 S HA 0.102 4.573 4.470 0.001 0.000 0.267 117 S C 0.341 174.310 174.600 -1.052 0.000 1.151 117 S CA -0.428 57.434 58.200 -0.565 0.000 0.873 117 S CB 1.100 64.117 63.200 -0.305 0.000 1.181 117 S HN 0.801 nan 8.310 nan 0.000 0.489 118 E N 0.365 119.816 120.200 -1.248 0.000 2.130 118 E HA -0.236 4.115 4.350 0.001 0.000 0.196 118 E C 1.009 177.258 176.600 -0.585 0.000 0.998 118 E CA 1.883 57.627 56.400 -1.094 0.000 0.806 118 E CB -0.007 29.262 29.700 -0.719 0.000 0.738 118 E HN 0.429 nan 8.360 nan 0.000 0.459 119 E N -0.126 119.816 120.200 -0.429 0.000 2.112 119 E HA -0.040 4.311 4.350 0.001 0.000 0.190 119 E C 1.753 178.190 176.600 -0.271 0.000 0.979 119 E CA 0.942 57.174 56.400 -0.281 0.000 0.814 119 E CB -0.249 29.328 29.700 -0.205 0.000 0.762 119 E HN 0.322 nan 8.360 nan 0.000 0.460 120 A N 1.315 123.932 122.820 -0.339 0.000 1.978 120 A HA -0.141 4.179 4.320 0.001 0.000 0.220 120 A C 2.345 179.791 177.584 -0.229 0.000 1.170 120 A CA 1.729 53.600 52.037 -0.276 0.000 0.636 120 A CB -0.892 17.907 19.000 -0.336 0.000 0.810 120 A HN 0.269 nan 8.150 nan 0.000 0.448 121 A N -0.361 122.242 122.820 -0.362 0.000 2.148 121 A HA 0.082 4.402 4.320 0.001 0.000 0.222 121 A C 2.278 179.820 177.584 -0.069 0.000 1.161 121 A CA 1.958 53.922 52.037 -0.122 0.000 0.662 121 A CB -0.743 18.163 19.000 -0.157 0.000 0.799 121 A HN 1.086 nan 8.150 nan 0.000 0.466 122 A N -1.286 121.474 122.820 -0.100 0.000 1.968 122 A HA 0.039 4.359 4.320 0.001 0.000 0.217 122 A C 1.994 179.560 177.584 -0.030 0.000 1.169 122 A CA 1.837 53.834 52.037 -0.066 0.000 0.638 122 A CB -0.105 18.848 19.000 -0.078 0.000 0.812 122 A HN 0.331 nan 8.150 nan 0.000 0.446 123 K N -1.217 119.174 120.400 -0.015 0.000 2.367 123 K HA 0.390 4.711 4.320 0.001 0.000 0.195 123 K C -0.157 176.469 176.600 0.043 0.000 1.060 123 K CA 0.325 56.617 56.287 0.007 0.000 1.022 123 K CB 0.443 32.941 32.500 -0.002 0.000 0.894 123 K HN 0.364 nan 8.250 nan 0.000 0.540 124 L N 3.279 124.559 121.223 0.094 0.000 2.435 124 L HA 0.384 4.724 4.340 0.001 0.000 0.253 124 L C -2.439 174.552 176.870 0.200 0.000 1.087 124 L CA -1.872 53.060 54.840 0.153 0.000 0.950 124 L CB 1.079 43.294 42.059 0.260 0.000 1.304 124 L HN -0.138 nan 8.230 nan 0.000 0.453 125 P HA 0.127 nan 4.420 nan 0.000 0.278 125 P C -1.078 176.350 177.300 0.213 0.000 1.238 125 P CA -0.247 62.937 63.100 0.140 0.000 0.794 125 P CB 0.790 32.540 31.700 0.083 0.000 0.955 126 H N 0.559 119.737 119.070 0.181 0.000 2.690 126 H HA 0.577 5.134 4.556 0.001 0.000 0.289 126 H C -0.192 175.259 175.328 0.205 0.000 1.089 126 H CA -1.691 54.444 56.048 0.145 0.000 1.299 126 H CB -0.058 29.798 29.762 0.156 0.000 1.405 126 H HN 0.384 nan 8.280 nan 0.000 0.463 127 A N 4.443 127.491 122.820 0.380 0.000 3.197 127 A HA 0.075 4.395 4.320 0.001 0.000 0.263 127 A C -0.078 177.691 177.584 0.308 0.000 1.524 127 A CA -0.732 51.493 52.037 0.313 0.000 1.176 127 A CB -0.970 18.131 19.000 0.169 0.000 1.096 127 A HN 0.928 nan 8.150 nan 0.000 0.655 128 W N 0.442 121.779 121.300 0.061 0.000 2.987 128 W HA 0.308 4.968 4.660 0.001 0.000 0.441 128 W C 0.602 177.090 176.519 -0.051 0.000 0.853 128 W CA -0.196 57.106 57.345 -0.071 0.000 2.222 128 W CB 0.425 29.723 29.460 -0.269 0.000 1.139 128 W HN 0.644 nan 8.180 nan 0.000 0.819 129 K N -0.779 119.637 120.400 0.026 0.000 3.055 129 K HA 0.249 4.570 4.320 0.001 0.000 0.190 129 K C 0.153 176.741 176.600 -0.021 0.000 1.786 129 K CA 0.785 57.096 56.287 0.040 0.000 1.423 129 K CB 0.550 33.164 32.500 0.190 0.000 2.075 129 K HN -0.071 nan 8.250 nan 0.000 0.629 130 A N -1.038 121.768 122.820 -0.025 0.000 2.594 130 A HA 0.583 4.904 4.320 0.001 0.000 0.307 130 A C 0.595 178.056 177.584 -0.205 0.000 1.203 130 A CA -0.119 51.850 52.037 -0.113 0.000 0.644 130 A CB 0.108 19.047 19.000 -0.102 0.000 1.349 130 A HN 0.164 nan 8.150 nan 0.000 0.510 131 G N -0.608 107.888 108.800 -0.506 0.000 2.417 131 G HA2 0.080 4.040 3.960 0.001 0.000 0.212 131 G HA3 0.080 4.040 3.960 0.001 0.000 0.212 131 G C 0.852 175.411 174.900 -0.568 0.000 1.187 131 G CA 1.233 45.884 45.100 -0.748 0.000 0.804 131 G HN 0.654 nan 8.290 nan 0.000 0.534 132 E N 0.511 120.331 120.200 -0.633 0.000 2.114 132 E HA -0.285 4.066 4.350 0.001 0.000 0.199 132 E C 2.331 178.818 176.600 -0.188 0.000 1.008 132 E CA 1.628 57.828 56.400 -0.333 0.000 0.810 132 E CB -0.334 29.220 29.700 -0.244 0.000 0.739 132 E HN 0.635 nan 8.360 nan 0.000 0.456 133 Q N 0.315 120.028 119.800 -0.145 0.000 2.137 133 Q HA -0.087 4.254 4.340 0.001 0.000 0.198 133 Q C 2.112 178.089 176.000 -0.038 0.000 0.960 133 Q CA 1.930 57.701 55.803 -0.053 0.000 0.847 133 Q CB -0.003 28.751 28.738 0.027 0.000 0.915 133 Q HN 0.401 nan 8.270 nan 0.000 0.448 134 T N -1.727 112.787 114.554 -0.067 0.000 2.881 134 T HA -0.045 4.306 4.350 0.001 0.000 0.270 134 T C 1.792 176.455 174.700 -0.061 0.000 1.068 134 T CA 0.932 63.004 62.100 -0.046 0.000 1.131 134 T CB -0.389 68.442 68.868 -0.061 0.000 0.871 134 T HN 0.319 nan 8.240 nan 0.000 0.479 135 A N 1.477 124.240 122.820 -0.094 0.000 1.898 135 A HA 0.154 4.475 4.320 0.001 0.000 0.216 135 A C 2.356 179.902 177.584 -0.063 0.000 1.181 135 A CA 1.020 53.007 52.037 -0.084 0.000 0.620 135 A CB -0.777 18.160 19.000 -0.104 0.000 0.819 135 A HN 0.535 nan 8.150 nan 0.000 0.442 136 I N -0.636 119.900 120.570 -0.056 0.000 2.127 136 I HA -0.270 3.901 4.170 0.001 0.000 0.241 136 I C 2.519 178.618 176.117 -0.029 0.000 1.075 136 I CA 1.398 62.675 61.300 -0.039 0.000 1.334 136 I CB -0.246 37.735 38.000 -0.031 0.000 1.040 136 I HN 0.349 nan 8.210 nan 0.000 0.405 137 L N 0.201 121.412 121.223 -0.019 0.000 2.079 137 L HA -0.244 4.097 4.340 0.001 0.000 0.210 137 L C 2.832 179.675 176.870 -0.044 0.000 1.081 137 L CA 1.121 55.953 54.840 -0.014 0.000 0.752 137 L CB -0.350 41.715 42.059 0.011 0.000 0.896 137 L HN 0.225 nan 8.230 nan 0.000 0.433 138 R N 0.678 121.141 120.500 -0.062 0.000 2.082 138 R HA -0.251 4.089 4.340 0.001 0.000 0.234 138 R C 2.205 178.441 176.300 -0.107 0.000 1.136 138 R CA 2.112 58.148 56.100 -0.107 0.000 0.935 138 R CB -0.608 29.635 30.300 -0.095 0.000 0.842 138 R HN 0.339 nan 8.270 nan 0.000 0.430 139 K N 0.468 120.826 120.400 -0.069 0.000 2.015 139 K HA -0.254 4.066 4.320 0.001 0.000 0.216 139 K C 2.167 178.747 176.600 -0.033 0.000 1.052 139 K CA 2.253 58.512 56.287 -0.047 0.000 0.937 139 K CB -0.281 32.198 32.500 -0.035 0.000 0.719 139 K HN 0.220 nan 8.250 nan 0.000 0.446 140 Q N -0.098 119.685 119.800 -0.029 0.000 2.268 140 Q HA -0.190 4.151 4.340 0.001 0.000 0.210 140 Q C 1.874 177.865 176.000 -0.016 0.000 0.988 140 Q CA 1.483 57.276 55.803 -0.016 0.000 0.883 140 Q CB 0.041 28.771 28.738 -0.013 0.000 0.911 140 Q HN 0.290 nan 8.270 nan 0.000 0.430 141 L N -0.072 121.130 121.223 -0.035 0.000 2.298 141 L HA -0.002 4.339 4.340 0.001 0.000 0.209 141 L C 1.862 178.753 176.870 0.036 0.000 1.084 141 L CA 1.177 56.008 54.840 -0.016 0.000 0.816 141 L CB -0.037 41.982 42.059 -0.066 0.000 0.967 141 L HN 0.150 nan 8.230 nan 0.000 0.460 142 E N -0.135 120.054 120.200 -0.018 0.000 2.047 142 E HA -0.121 4.229 4.350 0.001 0.000 0.191 142 E C -0.135 176.552 176.600 0.145 0.000 0.987 142 E CA 1.044 57.487 56.400 0.072 0.000 0.799 142 E CB -0.043 29.653 29.700 -0.006 0.000 0.752 142 E HN 0.523 nan 8.360 nan 0.000 0.449 143 D N 0.932 121.377 120.400 0.075 0.000 2.540 143 D HA 0.194 4.834 4.640 0.001 0.000 0.251 143 D C 0.052 176.390 176.300 0.063 0.000 1.159 143 D CA 0.074 54.121 54.000 0.079 0.000 0.974 143 D CB 0.400 41.226 40.800 0.043 0.000 0.996 143 D HN 0.113 nan 8.370 nan 0.000 0.512 144 M N 0.002 119.653 119.600 0.085 0.000 2.667 144 M HA 0.675 5.156 4.480 0.001 0.000 0.286 144 M C -1.753 174.618 176.300 0.119 0.000 1.270 144 M CA -0.741 54.589 55.300 0.050 0.000 0.826 144 M CB 2.673 35.261 32.600 -0.019 0.000 1.743 144 M HN 0.084 nan 8.290 nan 0.000 0.460 145 A N 2.015 124.890 122.820 0.092 0.000 2.306 145 A HA 0.449 4.770 4.320 0.001 0.000 0.314 145 A C -0.892 176.788 177.584 0.160 0.000 1.164 145 A CA -0.445 51.665 52.037 0.122 0.000 0.822 145 A CB 0.569 19.607 19.000 0.063 0.000 1.130 145 A HN 0.864 nan 8.150 nan 0.000 0.496 146 D N 0.838 121.359 120.400 0.202 0.000 2.488 146 D HA 0.365 5.006 4.640 0.001 0.000 0.238 146 D C 1.384 177.729 176.300 0.074 0.000 1.138 146 D CA 2.068 56.169 54.000 0.170 0.000 0.873 146 D CB 0.383 41.209 40.800 0.044 0.000 1.183 146 D HN 1.278 nan 8.370 nan 0.000 0.458 147 G N 2.017 110.850 108.800 0.056 0.000 2.195 147 G HA2 -0.162 3.799 3.960 0.001 0.000 0.246 147 G HA3 -0.162 3.799 3.960 0.001 0.000 0.246 147 G C 0.691 175.603 174.900 0.019 0.000 0.984 147 G CA 0.173 45.290 45.100 0.028 0.000 0.633 147 G HN 0.909 nan 8.290 nan 0.000 0.525 148 G N 0.221 109.033 108.800 0.020 0.000 2.380 148 G HA2 0.481 4.442 3.960 0.001 0.000 0.242 148 G HA3 0.481 4.442 3.960 0.001 0.000 0.242 148 G C 0.130 175.021 174.900 -0.014 0.000 1.298 148 G CA 0.984 46.087 45.100 0.004 0.000 0.878 148 G HN 0.545 nan 8.290 nan 0.000 0.542 149 T N 1.444 115.994 114.554 -0.006 0.000 2.799 149 T HA 0.402 4.753 4.350 0.001 0.000 0.286 149 T C 0.241 174.926 174.700 -0.025 0.000 0.973 149 T CA -0.279 61.815 62.100 -0.010 0.000 1.035 149 T CB 1.515 70.393 68.868 0.016 0.000 0.932 149 T HN 0.287 nan 8.240 nan 0.000 0.469 150 V N 4.465 124.353 119.914 -0.044 0.000 2.472 150 V HA 0.615 4.735 4.120 0.001 0.000 0.290 150 V C 0.111 176.161 176.094 -0.073 0.000 1.037 150 V CA -0.774 61.494 62.300 -0.055 0.000 0.908 150 V CB 1.512 33.298 31.823 -0.060 0.000 0.985 150 V HN 0.765 nan 8.190 nan 0.000 0.454 151 V N 4.518 124.378 119.914 -0.090 0.000 2.540 151 V HA 0.834 4.955 4.120 0.001 0.000 0.302 151 V C -0.644 175.361 176.094 -0.148 0.000 1.035 151 V CA -0.747 61.471 62.300 -0.136 0.000 0.873 151 V CB 1.569 33.280 31.823 -0.187 0.000 0.992 151 V HN 0.883 nan 8.190 nan 0.000 0.428 152 I N 3.239 123.706 120.570 -0.173 0.000 2.493 152 I HA 0.991 5.162 4.170 0.001 0.000 0.298 152 I C -0.017 175.950 176.117 -0.251 0.000 0.998 152 I CA -0.560 60.623 61.300 -0.195 0.000 1.137 152 I CB 1.823 39.714 38.000 -0.182 0.000 1.310 152 I HN 1.042 nan 8.210 nan 0.000 0.445 153 A N 6.586 129.232 122.820 -0.290 0.000 2.483 153 A HA 0.795 5.116 4.320 0.001 0.000 0.308 153 A C -2.855 174.496 177.584 -0.388 0.000 1.291 153 A CA -1.489 50.362 52.037 -0.309 0.000 0.774 153 A CB 0.229 19.060 19.000 -0.282 0.000 1.134 153 A HN 0.598 nan 8.150 nan 0.000 0.471 154 P HA 0.297 nan 4.420 nan 0.000 0.279 154 P C -2.217 174.812 177.300 -0.451 0.000 1.239 154 P CA -1.037 61.748 63.100 -0.526 0.000 0.789 154 P CB 1.065 32.520 31.700 -0.408 0.000 0.933 155 P HA 0.227 nan 4.420 nan 0.000 0.312 155 P C -1.002 176.166 177.300 -0.220 0.000 1.307 155 P CA 0.001 62.841 63.100 -0.434 0.000 0.738 155 P CB 0.481 31.868 31.700 -0.521 0.000 1.422 156 A N -2.350 120.446 122.820 -0.040 0.000 2.430 156 A HA 0.700 5.020 4.320 0.001 0.000 0.300 156 A C 0.294 178.038 177.584 0.267 0.000 1.124 156 A CA -0.004 52.118 52.037 0.141 0.000 0.766 156 A CB 0.748 19.806 19.000 0.097 0.000 1.328 156 A HN 0.789 nan 8.150 nan 0.000 0.424 157 A N -0.025 122.963 122.820 0.280 0.000 5.391 157 A HA -0.129 4.192 4.320 0.001 0.000 0.315 157 A C -2.118 175.638 177.584 0.286 0.000 1.874 157 A CA 1.238 53.416 52.037 0.235 0.000 0.714 157 A CB -2.961 16.148 19.000 0.181 0.000 1.335 157 A HN 0.996 nan 8.150 nan 0.000 0.382 158 P HA 0.635 nan 4.420 nan 0.000 0.282 158 P C -0.566 177.005 177.300 0.452 0.000 1.262 158 P CA 0.519 63.748 63.100 0.215 0.000 0.773 158 P CB 0.241 31.976 31.700 0.059 0.000 0.879 159 F N -0.380 119.670 119.950 0.166 0.000 2.711 159 F HA 0.581 5.109 4.527 0.001 0.000 0.313 159 F C -0.435 175.525 175.800 0.266 0.000 1.141 159 F CA -1.877 56.271 58.000 0.246 0.000 0.941 159 F CB 1.332 40.434 39.000 0.170 0.000 1.349 159 F HN 0.078 nan 8.300 nan 0.000 0.464 160 R N 1.696 122.574 120.500 0.629 0.000 2.484 160 R HA 0.225 4.565 4.340 0.001 0.000 0.293 160 R C -0.190 176.401 176.300 0.485 0.000 1.023 160 R CA 0.207 56.594 56.100 0.479 0.000 1.037 160 R CB 0.074 30.676 30.300 0.503 0.000 0.951 160 R HN 1.111 nan 8.270 nan 0.000 0.418 161 c N 8.203 126.924 118.600 0.202 0.000 2.093 161 c HA -0.089 4.482 4.570 0.001 0.000 0.178 161 c C -1.129 173.054 174.090 0.154 0.000 1.235 161 c CA -0.654 55.756 56.329 0.134 0.000 2.905 161 c CB -0.724 41.880 42.510 0.158 0.000 1.745 161 c HN 0.842 nan 8.230 nan 0.000 0.237 162 P HA -0.145 nan 4.420 nan 0.000 0.218 162 P C -1.071 176.391 177.300 0.269 0.000 1.154 162 P CA 2.479 65.439 63.100 -0.235 0.000 0.872 162 P CB -0.579 30.959 31.700 -0.269 0.000 0.790 163 P HA -0.008 nan 4.420 nan 0.000 0.242 163 P C 1.554 179.199 177.300 0.575 0.000 1.197 163 P CA 1.171 64.610 63.100 0.566 0.000 0.765 163 P CB -0.648 31.348 31.700 0.493 0.000 0.936 164 G N 2.159 111.276 108.800 0.528 0.000 2.459 164 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 164 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 164 G C -0.744 174.458 174.900 0.503 0.000 1.183 164 G CA 0.793 46.228 45.100 0.558 0.000 0.776 164 G HN 0.277 nan 8.290 nan 0.000 0.552 165 P HA -0.104 nan 4.420 nan 0.000 0.218 165 P C 0.834 177.932 177.300 -0.337 0.000 1.148 165 P CA 1.000 63.970 63.100 -0.217 0.000 0.822 165 P CB -0.108 31.159 31.700 -0.723 0.000 0.784 166 Y N -1.317 118.907 120.300 -0.127 0.000 2.500 166 Y HA 0.094 4.644 4.550 0.001 0.000 0.270 166 Y C 2.398 178.106 175.900 -0.319 0.000 1.134 166 Y CA 0.350 58.185 58.100 -0.442 0.000 1.293 166 Y CB -0.473 37.377 38.460 -1.016 0.000 1.063 166 Y HN 0.041 nan 8.280 nan 0.000 0.534 167 E N 1.005 121.282 120.200 0.130 0.000 2.122 167 E HA -0.142 4.208 4.350 0.001 0.000 0.190 167 E C 2.225 178.947 176.600 0.203 0.000 0.977 167 E CA 0.246 56.824 56.400 0.296 0.000 0.820 167 E CB 0.123 30.045 29.700 0.370 0.000 0.770 167 E HN 0.382 nan 8.360 nan 0.000 0.462 168 R N 0.563 121.154 120.500 0.151 0.000 2.082 168 R HA -0.158 4.182 4.340 0.001 0.000 0.234 168 R C 2.290 178.613 176.300 0.038 0.000 1.136 168 R CA 1.778 57.943 56.100 0.108 0.000 0.935 168 R CB -0.446 29.924 30.300 0.117 0.000 0.842 168 R HN 0.172 nan 8.270 nan 0.000 0.430 169 A N -0.152 122.645 122.820 -0.038 0.000 1.986 169 A HA -0.186 4.134 4.320 0.001 0.000 0.220 169 A C 2.155 179.668 177.584 -0.119 0.000 1.171 169 A CA 2.156 54.116 52.037 -0.128 0.000 0.640 169 A CB -0.494 18.366 19.000 -0.233 0.000 0.811 169 A HN 0.498 nan 8.150 nan 0.000 0.451 170 S N -0.859 114.889 115.700 0.081 0.000 2.377 170 S HA -0.097 4.373 4.470 0.001 0.000 0.223 170 S C 2.112 176.759 174.600 0.078 0.000 1.030 170 S CA 0.959 59.264 58.200 0.175 0.000 0.970 170 S CB -0.238 63.276 63.200 0.523 0.000 0.830 170 S HN 0.570 nan 8.310 nan 0.000 0.473 171 Q N 1.115 121.006 119.800 0.152 0.000 2.020 171 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 171 Q C 2.503 178.631 176.000 0.213 0.000 0.982 171 Q CA 1.118 57.053 55.803 0.220 0.000 0.838 171 Q CB -0.948 27.907 28.738 0.194 0.000 0.899 171 Q HN 0.400 nan 8.270 nan 0.000 0.423 172 V N 1.311 121.280 119.914 0.092 0.000 2.287 172 V HA -0.285 3.836 4.120 0.001 0.000 0.248 172 V C 2.354 178.426 176.094 -0.037 0.000 1.053 172 V CA 1.977 64.317 62.300 0.067 0.000 1.027 172 V CB -1.138 30.688 31.823 0.005 0.000 0.646 172 V HN 0.358 nan 8.190 nan 0.000 0.447 173 A N -1.200 121.476 122.820 -0.240 0.000 2.067 173 A HA -0.227 4.094 4.320 0.001 0.000 0.219 173 A C 2.111 179.352 177.584 -0.572 0.000 1.158 173 A CA 1.774 53.514 52.037 -0.494 0.000 0.661 173 A CB -0.672 17.843 19.000 -0.808 0.000 0.801 173 A HN 0.717 nan 8.150 nan 0.000 0.452 174 Y N -1.084 118.930 120.300 -0.477 0.000 2.220 174 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 174 Y C 2.114 178.057 175.900 0.072 0.000 1.129 174 Y CA 1.776 59.854 58.100 -0.037 0.000 1.161 174 Y CB -0.701 37.855 38.460 0.160 0.000 0.997 174 Y HN 0.399 nan 8.280 nan 0.000 0.522 175 Y N 0.173 120.309 120.300 -0.273 0.000 2.163 175 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 175 Y C 1.963 177.754 175.900 -0.183 0.000 1.136 175 Y CA 1.531 59.445 58.100 -0.311 0.000 1.147 175 Y CB -0.861 37.523 38.460 -0.126 0.000 0.987 175 Y HN 0.184 nan 8.280 nan 0.000 0.509 176 L N 1.224 122.190 121.223 -0.428 0.000 2.042 176 L HA -0.228 4.113 4.340 0.001 0.000 0.210 176 L C 2.528 179.253 176.870 -0.242 0.000 1.076 176 L CA 1.961 56.562 54.840 -0.398 0.000 0.749 176 L CB -1.199 40.718 42.059 -0.237 0.000 0.893 176 L HN 0.232 nan 8.230 nan 0.000 0.432 177 K N -1.185 119.124 120.400 -0.151 0.000 2.280 177 K HA -0.097 4.223 4.320 0.001 0.000 0.202 177 K C 1.613 178.168 176.600 -0.074 0.000 1.047 177 K CA 1.121 57.386 56.287 -0.036 0.000 0.942 177 K CB 0.070 32.640 32.500 0.116 0.000 0.739 177 K HN 0.343 nan 8.250 nan 0.000 0.457 178 A N -1.051 121.667 122.820 -0.171 0.000 2.324 178 A HA 0.032 4.353 4.320 0.001 0.000 0.220 178 A C 1.430 178.910 177.584 -0.172 0.000 1.209 178 A CA 0.133 52.082 52.037 -0.146 0.000 0.918 178 A CB -0.250 18.660 19.000 -0.150 0.000 0.959 178 A HN 0.448 nan 8.150 nan 0.000 0.507 179 H N 0.238 119.038 119.070 -0.450 0.000 2.260 179 H HA 0.254 4.811 4.556 0.001 0.000 0.304 179 H C 0.450 175.636 175.328 -0.236 0.000 1.059 179 H CA 2.128 57.905 56.048 -0.452 0.000 1.305 179 H CB 0.010 29.285 29.762 -0.812 0.000 1.388 179 H HN 0.192 nan 8.280 nan 0.000 0.496 180 K N -0.892 119.438 120.400 -0.117 0.000 2.592 180 K HA 0.126 4.447 4.320 0.001 0.000 0.259 180 K C -2.732 173.864 176.600 -0.006 0.000 0.937 180 K CA -1.118 55.104 56.287 -0.108 0.000 0.874 180 K CB 1.973 34.354 32.500 -0.198 0.000 1.339 180 K HN 0.137 nan 8.250 nan 0.000 0.425 181 P HA 0.044 nan 4.420 nan 0.000 0.255 181 P C 0.314 177.616 177.300 0.003 0.000 1.301 181 P CA 0.216 63.309 63.100 -0.012 0.000 0.817 181 P CB 0.105 31.806 31.700 0.002 0.000 1.259 182 M N -1.233 118.373 119.600 0.009 0.000 2.453 182 M HA 0.136 4.617 4.480 0.001 0.000 0.239 182 M C 0.316 176.623 176.300 0.013 0.000 1.151 182 M CA 0.287 55.594 55.300 0.012 0.000 0.989 182 M CB 0.037 32.643 32.600 0.010 0.000 1.548 182 M HN -0.135 nan 8.290 nan 0.000 0.479 183 S N 1.138 116.840 115.700 0.004 0.000 2.786 183 S HA 0.742 5.213 4.470 0.001 0.000 0.307 183 S C -0.249 174.337 174.600 -0.024 0.000 1.121 183 S CA -0.919 57.275 58.200 -0.010 0.000 0.975 183 S CB 1.984 65.166 63.200 -0.030 0.000 1.220 183 S HN 0.369 nan 8.310 nan 0.000 0.550 184 K N -1.038 119.343 120.400 -0.032 0.000 2.575 184 K HA 0.656 4.977 4.320 0.001 0.000 0.279 184 K C -2.073 174.495 176.600 -0.054 0.000 0.969 184 K CA -0.853 55.413 56.287 -0.036 0.000 0.868 184 K CB 1.125 33.625 32.500 -0.001 0.000 1.457 184 K HN 0.343 nan 8.250 nan 0.000 0.426 185 V N 2.430 122.297 119.914 -0.078 0.000 2.483 185 V HA 0.511 4.631 4.120 0.001 0.000 0.295 185 V C -0.325 175.728 176.094 -0.068 0.000 1.035 185 V CA -0.748 61.492 62.300 -0.099 0.000 0.896 185 V CB 1.310 33.036 31.823 -0.161 0.000 0.986 185 V HN 0.626 nan 8.190 nan 0.000 0.447 186 I N 5.379 125.906 120.570 -0.070 0.000 2.466 186 I HA 0.548 4.719 4.170 0.001 0.000 0.289 186 I C -0.667 175.391 176.117 -0.098 0.000 1.026 186 I CA -0.483 60.791 61.300 -0.043 0.000 1.078 186 I CB 2.031 39.972 38.000 -0.099 0.000 1.249 186 I HN 0.583 nan 8.210 nan 0.000 0.429 187 I N 6.732 127.287 120.570 -0.026 0.000 2.433 187 I HA 0.458 4.628 4.170 0.001 0.000 0.292 187 I C -1.594 174.451 176.117 -0.120 0.000 1.001 187 I CA -0.627 60.621 61.300 -0.086 0.000 1.119 187 I CB 1.305 39.299 38.000 -0.011 0.000 1.289 187 I HN 0.323 nan 8.210 nan 0.000 0.438 188 L N 7.278 128.360 121.223 -0.236 0.000 2.295 188 L HA 0.521 4.862 4.340 0.001 0.000 0.281 188 L C -0.280 176.461 176.870 -0.215 0.000 1.018 188 L CA -0.136 54.529 54.840 -0.292 0.000 0.841 188 L CB 0.473 42.294 42.059 -0.396 0.000 1.218 188 L HN 0.659 nan 8.230 nan 0.000 0.424 189 D N 0.790 121.075 120.400 -0.191 0.000 2.217 189 D HA 0.294 4.934 4.640 0.001 0.000 0.248 189 D C 0.450 176.724 176.300 -0.043 0.000 1.008 189 D CA -0.215 53.747 54.000 -0.063 0.000 0.914 189 D CB 2.141 43.007 40.800 0.110 0.000 1.182 189 D HN 0.384 nan 8.370 nan 0.000 0.451 190 S N 0.105 115.814 115.700 0.015 0.000 2.558 190 S HA 0.085 4.556 4.470 0.001 0.000 0.217 190 S C 0.365 175.027 174.600 0.102 0.000 0.975 190 S CA -0.185 58.033 58.200 0.031 0.000 0.912 190 S CB 0.350 63.560 63.200 0.016 0.000 0.776 190 S HN 0.254 nan 8.310 nan 0.000 0.526 191 S N 0.753 116.568 115.700 0.193 0.000 2.542 191 S HA 0.354 4.825 4.470 0.001 0.000 0.293 191 S C 0.489 175.282 174.600 0.321 0.000 1.089 191 S CA -0.679 57.670 58.200 0.249 0.000 0.961 191 S CB 2.025 65.415 63.200 0.317 0.000 1.062 191 S HN 0.147 nan 8.310 nan 0.000 0.483 192 Q N 1.340 121.298 119.800 0.264 0.000 2.172 192 Q HA 0.096 4.437 4.340 0.001 0.000 0.200 192 Q C 0.159 176.444 176.000 0.476 0.000 0.964 192 Q CA 1.413 57.407 55.803 0.317 0.000 0.855 192 Q CB 0.186 29.035 28.738 0.185 0.000 0.918 192 Q HN 0.656 nan 8.270 nan 0.000 0.444 193 T N 0.735 115.490 114.554 0.334 0.000 2.856 193 T HA 0.538 4.888 4.350 0.001 0.000 0.283 193 T C -1.093 173.741 174.700 0.223 0.000 1.008 193 T CA -0.589 61.615 62.100 0.175 0.000 0.997 193 T CB 0.866 69.782 68.868 0.080 0.000 0.992 193 T HN 0.219 nan 8.240 nan 0.000 0.454 194 F N -0.146 119.743 119.950 -0.100 0.000 2.613 194 F HA 0.779 5.307 4.527 0.001 0.000 0.314 194 F C -0.131 175.517 175.800 -0.253 0.000 1.075 194 F CA -1.353 56.522 58.000 -0.209 0.000 0.945 194 F CB 0.538 39.255 39.000 -0.472 0.000 1.310 194 F HN 0.382 nan 8.300 nan 0.000 0.467 195 S N 2.733 118.496 115.700 0.105 0.000 2.558 195 S HA 0.061 4.532 4.470 0.001 0.000 0.293 195 S C 0.008 174.666 174.600 0.096 0.000 1.292 195 S CA 0.169 58.403 58.200 0.057 0.000 1.063 195 S CB -0.099 63.172 63.200 0.118 0.000 0.831 195 S HN 0.806 nan 8.310 nan 0.000 0.499 196 K N 1.346 121.664 120.400 -0.137 0.000 3.264 196 K HA -0.369 3.951 4.320 0.001 0.000 0.267 196 K C 0.818 177.194 176.600 -0.373 0.000 0.886 196 K CA 1.130 57.230 56.287 -0.312 0.000 0.665 196 K CB -1.609 30.606 32.500 -0.474 0.000 1.447 196 K HN 0.795 nan 8.250 nan 0.000 0.464 197 Q N 1.458 120.916 119.800 -0.570 0.000 1.985 197 Q HA -0.205 4.136 4.340 0.001 0.000 0.207 197 Q C 1.538 177.143 176.000 -0.658 0.000 0.996 197 Q CA 2.690 57.853 55.803 -1.067 0.000 0.851 197 Q CB -0.034 27.935 28.738 -1.282 0.000 0.921 197 Q HN 0.661 nan 8.270 nan 0.000 0.418 198 S N 0.566 115.982 115.700 -0.474 0.000 2.392 198 S HA -0.250 4.221 4.470 0.001 0.000 0.232 198 S C 1.823 176.233 174.600 -0.317 0.000 1.041 198 S CA 1.774 59.775 58.200 -0.333 0.000 1.026 198 S CB -0.318 62.728 63.200 -0.256 0.000 0.845 198 S HN 0.405 nan 8.310 nan 0.000 0.465 199 Q N -0.235 119.343 119.800 -0.370 0.000 2.269 199 Q HA 0.229 4.570 4.340 0.001 0.000 0.201 199 Q C 1.619 177.352 176.000 -0.445 0.000 0.946 199 Q CA 0.747 56.333 55.803 -0.361 0.000 0.877 199 Q CB -0.297 28.201 28.738 -0.401 0.000 0.963 199 Q HN 0.475 nan 8.270 nan 0.000 0.472 200 F N 0.134 119.737 119.950 -0.579 0.000 2.128 200 F HA -0.110 4.417 4.527 0.001 0.000 0.295 200 F C 2.272 177.214 175.800 -1.430 0.000 1.100 200 F CA 1.109 58.488 58.000 -1.035 0.000 1.260 200 F CB -0.574 37.810 39.000 -1.026 0.000 1.009 200 F HN -0.066 nan 8.300 nan 0.000 0.476 201 S N -0.190 115.038 115.700 -0.787 0.000 2.368 201 S HA -0.233 4.237 4.470 0.001 0.000 0.225 201 S C 1.972 176.437 174.600 -0.224 0.000 1.030 201 S CA 1.518 59.399 58.200 -0.533 0.000 0.999 201 S CB -0.333 62.734 63.200 -0.222 0.000 0.844 201 S HN 0.166 nan 8.310 nan 0.000 0.459 202 K N 1.811 122.091 120.400 -0.200 0.000 2.026 202 K HA -0.001 4.320 4.320 0.001 0.000 0.208 202 K C 2.115 178.672 176.600 -0.072 0.000 1.048 202 K CA 1.594 57.839 56.287 -0.070 0.000 0.929 202 K CB -1.162 31.301 32.500 -0.062 0.000 0.713 202 K HN 0.288 nan 8.250 nan 0.000 0.439 203 G N -0.230 108.449 108.800 -0.201 0.000 2.442 203 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 203 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 203 G C 1.010 175.741 174.900 -0.282 0.000 1.141 203 G CA 0.906 45.710 45.100 -0.494 0.000 0.763 203 G HN 0.315 nan 8.290 nan 0.000 0.554 204 W N 0.903 122.106 121.300 -0.162 0.000 2.476 204 W HA 0.196 4.857 4.660 0.001 0.000 0.281 204 W C 2.374 178.915 176.519 0.037 0.000 1.230 204 W CA 0.513 57.822 57.345 -0.061 0.000 1.287 204 W CB -0.650 28.703 29.460 -0.179 0.000 1.108 204 W HN 0.413 nan 8.180 nan 0.000 0.567 205 E N 0.090 120.462 120.200 0.287 0.000 2.106 205 E HA -0.150 4.200 4.350 0.001 0.000 0.192 205 E C 2.252 178.920 176.600 0.114 0.000 0.984 205 E CA 0.906 57.456 56.400 0.250 0.000 0.806 205 E CB -0.238 29.588 29.700 0.211 0.000 0.750 205 E HN 0.151 nan 8.360 nan 0.000 0.458 206 R N 0.189 120.708 120.500 0.032 0.000 2.066 206 R HA -0.081 4.260 4.340 0.001 0.000 0.232 206 R C 2.059 178.296 176.300 -0.104 0.000 1.131 206 R CA 0.920 57.012 56.100 -0.014 0.000 0.955 206 R CB 0.086 30.395 30.300 0.014 0.000 0.851 206 R HN 0.124 nan 8.270 nan 0.000 0.432 207 L N -1.105 119.945 121.223 -0.289 0.000 2.145 207 L HA -0.018 4.323 4.340 0.001 0.000 0.201 207 L C 0.751 177.286 176.870 -0.558 0.000 1.075 207 L CA 1.581 56.069 54.840 -0.587 0.000 0.773 207 L CB -0.518 40.797 42.059 -1.240 0.000 0.936 207 L HN 0.195 nan 8.230 nan 0.000 0.451 208 Y N -0.616 119.764 120.300 0.134 0.000 2.698 208 Y HA 0.511 5.062 4.550 0.001 0.000 0.261 208 Y C 1.454 177.438 175.900 0.140 0.000 1.104 208 Y CA -0.603 57.565 58.100 0.114 0.000 1.145 208 Y CB -0.192 38.309 38.460 0.067 0.000 1.191 208 Y HN 0.251 nan 8.280 nan 0.000 0.564 209 G N 0.375 109.303 108.800 0.214 0.000 2.296 209 G HA2 -0.434 3.527 3.960 0.001 0.000 0.282 209 G HA3 -0.434 3.527 3.960 0.001 0.000 0.282 209 G C 1.099 176.146 174.900 0.244 0.000 1.014 209 G CA 0.817 46.032 45.100 0.192 0.000 0.812 209 G HN 0.471 nan 8.290 nan 0.000 0.508 210 F N 1.280 121.326 119.950 0.159 0.000 2.032 210 F HA -0.140 4.388 4.527 0.001 0.000 0.297 210 F C 2.508 178.391 175.800 0.139 0.000 1.125 210 F CA 3.216 61.319 58.000 0.172 0.000 1.202 210 F CB -0.822 38.364 39.000 0.310 0.000 0.958 210 F HN 0.162 nan 8.300 nan 0.000 0.491 211 G N -1.131 107.738 108.800 0.115 0.000 2.448 211 G HA2 -0.117 3.844 3.960 0.001 0.000 0.219 211 G HA3 -0.117 3.844 3.960 0.001 0.000 0.219 211 G C 0.770 175.637 174.900 -0.056 0.000 1.127 211 G CA 1.116 46.189 45.100 -0.045 0.000 0.766 211 G HN 0.576 nan 8.290 nan 0.000 0.552 212 T N -1.533 113.024 114.554 0.004 0.000 2.810 212 T HA 0.523 4.874 4.350 0.001 0.000 0.277 212 T C -0.296 174.394 174.700 -0.017 0.000 0.973 212 T CA -0.583 61.518 62.100 0.003 0.000 0.949 212 T CB 1.506 70.394 68.868 0.032 0.000 1.075 212 T HN -0.075 nan 8.240 nan 0.000 0.537 213 E N 0.786 120.984 120.200 -0.004 0.000 2.597 213 E HA 0.331 4.681 4.350 0.001 0.000 0.235 213 E C -0.031 176.578 176.600 0.016 0.000 1.155 213 E CA -0.126 56.272 56.400 -0.004 0.000 1.199 213 E CB -0.408 29.289 29.700 -0.005 0.000 1.409 213 E HN 0.786 nan 8.360 nan 0.000 0.453 214 N N -0.102 118.615 118.700 0.027 0.000 1.958 214 N HA 0.096 4.837 4.740 0.001 0.000 0.223 214 N C -0.526 175.023 175.510 0.065 0.000 1.395 214 N CA -0.055 53.021 53.050 0.043 0.000 0.737 214 N CB 0.387 38.903 38.487 0.048 0.000 1.155 214 N HN 0.248 nan 8.380 nan 0.000 0.529 215 A N 1.296 124.152 122.820 0.060 0.000 2.545 215 A HA 0.047 4.368 4.320 0.001 0.000 0.253 215 A C 0.978 178.612 177.584 0.083 0.000 1.074 215 A CA 0.211 52.306 52.037 0.097 0.000 0.760 215 A CB 0.019 19.042 19.000 0.039 0.000 1.005 215 A HN 0.528 nan 8.150 nan 0.000 0.506 216 M N 2.426 122.085 119.600 0.098 0.000 2.618 216 M HA 0.309 4.790 4.480 0.001 0.000 0.240 216 M C -0.373 175.909 176.300 -0.030 0.000 1.123 216 M CA 0.925 56.243 55.300 0.030 0.000 1.060 216 M CB -0.212 32.407 32.600 0.031 0.000 1.535 216 M HN 0.667 nan 8.290 nan 0.000 0.507 217 I N -0.422 120.154 120.570 0.010 0.000 2.722 217 I HA 0.343 4.513 4.170 0.001 0.000 0.295 217 I C -0.935 175.259 176.117 0.128 0.000 1.161 217 I CA -0.699 60.550 61.300 -0.085 0.000 1.032 217 I CB 2.472 40.199 38.000 -0.454 0.000 1.244 217 I HN -0.111 nan 8.210 nan 0.000 0.421 218 E N 4.357 124.628 120.200 0.118 0.000 2.290 218 E HA 0.343 4.694 4.350 0.001 0.000 0.274 218 E C -2.215 174.523 176.600 0.229 0.000 0.889 218 E CA -0.658 55.838 56.400 0.161 0.000 0.760 218 E CB 2.397 32.168 29.700 0.119 0.000 1.206 218 E HN 0.493 nan 8.360 nan 0.000 0.419 219 W N 4.084 125.406 121.300 0.036 0.000 2.819 219 W HA 0.508 5.168 4.660 0.001 0.000 0.337 219 W C -1.683 174.760 176.519 -0.127 0.000 1.077 219 W CA -0.362 57.036 57.345 0.089 0.000 1.226 219 W CB 1.229 30.892 29.460 0.339 0.000 1.419 219 W HN 0.570 nan 8.180 nan 0.000 0.502 220 H N 5.261 123.863 119.070 -0.779 0.000 2.689 220 H HA 0.429 4.986 4.556 0.001 0.000 0.346 220 H C -2.279 172.445 175.328 -1.008 0.000 1.037 220 H CA -1.685 53.943 56.048 -0.699 0.000 1.234 220 H CB 2.077 31.605 29.762 -0.390 0.000 1.572 220 H HN 0.117 nan 8.280 nan 0.000 0.524 221 P HA 0.182 nan 4.420 nan 0.000 0.276 221 P C 0.469 177.636 177.300 -0.222 0.000 1.252 221 P CA -0.450 62.294 63.100 -0.594 0.000 0.802 221 P CB 1.288 32.725 31.700 -0.437 0.000 1.035 222 G N 1.050 109.806 108.800 -0.073 0.000 2.616 222 G HA2 0.290 4.251 3.960 0.001 0.000 0.268 222 G HA3 0.290 4.251 3.960 0.001 0.000 0.268 222 G C -1.441 173.454 174.900 -0.007 0.000 1.213 222 G CA -1.103 43.988 45.100 -0.014 0.000 0.926 222 G HN 0.348 nan 8.290 nan 0.000 0.523 223 P HA -0.003 nan 4.420 nan 0.000 0.221 223 P C 0.692 177.995 177.300 0.004 0.000 1.155 223 P CA 0.743 63.853 63.100 0.016 0.000 0.812 223 P CB 0.360 32.082 31.700 0.036 0.000 0.801 224 D N 0.531 120.916 120.400 -0.025 0.000 2.203 224 D HA -0.114 4.526 4.640 0.001 0.000 0.199 224 D C 1.535 177.837 176.300 0.003 0.000 0.997 224 D CA 1.322 55.311 54.000 -0.019 0.000 0.863 224 D CB -0.702 39.927 40.800 -0.286 0.000 0.928 224 D HN 0.175 nan 8.370 nan 0.000 0.458 225 S N -0.260 115.405 115.700 -0.058 0.000 2.634 225 S HA 0.276 4.746 4.470 0.001 0.000 0.221 225 S C 0.708 175.256 174.600 -0.086 0.000 0.952 225 S CA -0.208 57.946 58.200 -0.075 0.000 0.930 225 S CB 0.282 63.396 63.200 -0.143 0.000 0.780 225 S HN 0.303 nan 8.310 nan 0.000 0.498 226 A N 1.709 124.501 122.820 -0.046 0.000 2.489 226 A HA 0.231 4.552 4.320 0.001 0.000 0.289 226 A C 0.617 178.166 177.584 -0.058 0.000 1.216 226 A CA -0.110 51.894 52.037 -0.055 0.000 0.883 226 A CB -0.204 18.782 19.000 -0.022 0.000 1.110 226 A HN 0.302 nan 8.150 nan 0.000 0.523 227 V N 6.136 125.987 119.914 -0.105 0.000 2.085 227 V HA 0.242 4.362 4.120 0.001 0.000 0.282 227 V C 0.383 176.419 176.094 -0.097 0.000 1.787 227 V CA 0.637 62.876 62.300 -0.103 0.000 1.715 227 V CB -1.441 30.285 31.823 -0.162 0.000 1.501 227 V HN 0.818 nan 8.190 nan 0.000 0.506 228 V N 0.512 120.389 119.914 -0.062 0.000 2.994 228 V HA 0.653 4.774 4.120 0.001 0.000 0.318 228 V C 0.901 176.981 176.094 -0.023 0.000 1.085 228 V CA -0.897 61.369 62.300 -0.056 0.000 0.998 228 V CB 1.494 33.289 31.823 -0.047 0.000 1.063 228 V HN 0.527 nan 8.190 nan 0.000 0.447 229 K N -0.407 119.983 120.400 -0.017 0.000 3.209 229 K HA -0.118 4.203 4.320 0.001 0.000 0.289 229 K C -0.676 175.929 176.600 0.007 0.000 1.191 229 K CA 1.040 57.329 56.287 0.004 0.000 0.851 229 K CB -0.793 31.712 32.500 0.008 0.000 1.242 229 K HN 0.879 nan 8.250 nan 0.000 0.480 230 V N 0.447 120.360 119.914 -0.001 0.000 2.851 230 V HA 0.225 4.346 4.120 0.001 0.000 0.290 230 V C -1.315 174.781 176.094 0.004 0.000 1.330 230 V CA -0.477 61.829 62.300 0.011 0.000 0.944 230 V CB 2.035 33.865 31.823 0.012 0.000 1.090 230 V HN 0.409 nan 8.190 nan 0.000 0.436 231 D N 2.981 123.397 120.400 0.026 0.000 2.602 231 D HA 0.814 5.454 4.640 0.001 0.000 0.236 231 D C -0.427 175.903 176.300 0.049 0.000 1.209 231 D CA 0.019 54.036 54.000 0.029 0.000 0.831 231 D CB 2.549 43.361 40.800 0.020 0.000 1.478 231 D HN 0.885 nan 8.370 nan 0.000 0.438 232 G N -0.549 108.276 108.800 0.042 0.000 2.753 232 G HA2 0.481 4.442 3.960 0.001 0.000 0.295 232 G HA3 0.481 4.442 3.960 0.001 0.000 0.295 232 G C 0.536 175.456 174.900 0.032 0.000 1.437 232 G CA -0.521 44.602 45.100 0.037 0.000 1.094 232 G HN 0.723 nan 8.290 nan 0.000 0.540 233 G N 0.479 109.297 108.800 0.029 0.000 3.097 233 G HA2 -0.060 3.901 3.960 0.001 0.000 0.198 233 G HA3 -0.060 3.901 3.960 0.001 0.000 0.198 233 G C 0.787 175.693 174.900 0.010 0.000 1.199 233 G CA 0.486 45.596 45.100 0.017 0.000 0.985 233 G HN 0.713 nan 8.290 nan 0.000 0.518 234 E N -0.510 119.697 120.200 0.010 0.000 2.478 234 E HA 0.068 4.419 4.350 0.001 0.000 0.194 234 E C 0.650 177.255 176.600 0.009 0.000 1.045 234 E CA -0.191 56.213 56.400 0.006 0.000 0.868 234 E CB 0.088 29.790 29.700 0.004 0.000 0.885 234 E HN 0.256 nan 8.360 nan 0.000 0.505 235 M N 0.731 120.340 119.600 0.014 0.000 3.165 235 M HA -0.135 4.346 4.480 0.001 0.000 0.177 235 M C -0.699 175.612 176.300 0.019 0.000 1.252 235 M CA 0.986 56.296 55.300 0.016 0.000 0.804 235 M CB -1.447 31.160 32.600 0.012 0.000 1.290 235 M HN 0.241 nan 8.290 nan 0.000 0.698 236 M N 0.229 119.842 119.600 0.022 0.000 2.426 236 M HA 0.718 5.199 4.480 0.001 0.000 0.289 236 M C -2.031 174.288 176.300 0.031 0.000 1.168 236 M CA -0.505 54.813 55.300 0.030 0.000 0.933 236 M CB 2.513 35.124 32.600 0.020 0.000 1.750 236 M HN 0.168 nan 8.290 nan 0.000 0.494 237 V N 2.482 122.426 119.914 0.050 0.000 3.158 237 V HA 0.742 4.863 4.120 0.001 0.000 0.311 237 V C -1.557 174.576 176.094 0.066 0.000 1.181 237 V CA -0.321 61.997 62.300 0.031 0.000 1.054 237 V CB 2.491 34.307 31.823 -0.012 0.000 1.085 237 V HN 0.952 nan 8.190 nan 0.000 0.446 238 E N 0.907 121.131 120.200 0.041 0.000 2.291 238 E HA 0.466 4.816 4.350 0.001 0.000 0.276 238 E C -0.945 175.680 176.600 0.041 0.000 0.896 238 E CA -0.477 55.958 56.400 0.059 0.000 0.774 238 E CB 1.985 31.703 29.700 0.031 0.000 1.227 238 E HN 0.888 nan 8.360 nan 0.000 0.413 239 T N 0.672 115.276 114.554 0.082 0.000 2.882 239 T HA 0.427 4.778 4.350 0.001 0.000 0.287 239 T C 1.192 175.942 174.700 0.083 0.000 1.014 239 T CA 0.011 62.149 62.100 0.065 0.000 1.049 239 T CB 1.601 70.533 68.868 0.107 0.000 1.001 239 T HN 0.471 nan 8.240 nan 0.000 0.525 240 A N 0.999 123.866 122.820 0.078 0.000 2.259 240 A HA 0.120 4.441 4.320 0.001 0.000 0.212 240 A C 1.061 178.744 177.584 0.164 0.000 1.178 240 A CA 0.514 52.606 52.037 0.091 0.000 0.734 240 A CB -1.040 18.008 19.000 0.080 0.000 0.774 240 A HN 0.834 nan 8.150 nan 0.000 0.481 241 F N -0.400 119.554 119.950 0.006 0.000 2.855 241 F HA 0.430 4.957 4.527 0.001 0.000 0.317 241 F C 1.426 177.231 175.800 0.008 0.000 1.169 241 F CA 0.096 58.101 58.000 0.009 0.000 1.299 241 F CB -0.010 38.999 39.000 0.014 0.000 0.962 241 F HN 0.279 nan 8.300 nan 0.000 0.506 242 G N 0.603 109.413 108.800 0.017 0.000 2.186 242 G HA2 -0.308 3.653 3.960 0.001 0.000 0.266 242 G HA3 -0.308 3.653 3.960 0.001 0.000 0.266 242 G C 0.029 174.935 174.900 0.010 0.000 0.982 242 G CA 0.522 45.603 45.100 -0.032 0.000 0.670 242 G HN 0.411 nan 8.290 nan 0.000 0.533 243 D N 1.052 121.511 120.400 0.097 0.000 2.389 243 D HA 0.352 4.992 4.640 0.001 0.000 0.247 243 D C 0.554 176.879 176.300 0.043 0.000 1.128 243 D CA 0.442 54.469 54.000 0.046 0.000 0.884 243 D CB 0.897 41.792 40.800 0.158 0.000 1.194 243 D HN 0.538 nan 8.370 nan 0.000 0.441 244 E N 1.010 121.145 120.200 -0.108 0.000 2.183 244 E HA 0.444 4.795 4.350 0.001 0.000 0.271 244 E C -0.865 175.604 176.600 -0.218 0.000 0.919 244 E CA -0.641 55.728 56.400 -0.051 0.000 0.781 244 E CB 1.445 31.108 29.700 -0.061 0.000 1.140 244 E HN 0.216 nan 8.360 nan 0.000 0.402 245 F N 1.567 121.478 119.950 -0.065 0.000 2.540 245 F HA 0.384 4.911 4.527 0.001 0.000 0.317 245 F C 0.064 175.830 175.800 -0.055 0.000 1.104 245 F CA -0.984 56.972 58.000 -0.072 0.000 0.913 245 F CB 1.682 40.618 39.000 -0.107 0.000 1.170 245 F HN 0.110 nan 8.300 nan 0.000 0.450 246 K N 1.901 122.352 120.400 0.087 0.000 2.130 246 K HA 0.881 5.202 4.320 0.001 0.000 0.268 246 K C -1.014 175.626 176.600 0.067 0.000 0.983 246 K CA -0.452 55.866 56.287 0.052 0.000 0.893 246 K CB 1.657 34.166 32.500 0.015 0.000 1.066 246 K HN 0.698 nan 8.250 nan 0.000 0.450 247 A N 2.163 125.007 122.820 0.041 0.000 2.549 247 A HA 0.392 4.712 4.320 0.001 0.000 0.297 247 A C -0.676 176.914 177.584 0.010 0.000 1.061 247 A CA -0.704 51.348 52.037 0.025 0.000 0.690 247 A CB 1.021 20.026 19.000 0.008 0.000 1.287 247 A HN 0.698 nan 8.150 nan 0.000 0.402 248 D N -0.189 120.213 120.400 0.003 0.000 2.249 248 D HA 0.201 4.841 4.640 0.001 0.000 0.205 248 D C 0.139 176.436 176.300 -0.005 0.000 0.962 248 D CA 1.421 55.421 54.000 0.000 0.000 0.860 248 D CB 0.323 41.122 40.800 -0.002 0.000 0.955 248 D HN 0.229 nan 8.370 nan 0.000 0.505 249 V N 1.817 121.722 119.914 -0.014 0.000 2.569 249 V HA 0.343 4.464 4.120 0.001 0.000 0.301 249 V C -0.498 175.581 176.094 -0.026 0.000 1.044 249 V CA -1.028 61.262 62.300 -0.016 0.000 0.874 249 V CB 2.251 34.061 31.823 -0.022 0.000 1.002 249 V HN 0.056 nan 8.190 nan 0.000 0.424 250 I N 1.863 122.420 120.570 -0.022 0.000 2.509 250 I HA 0.750 4.920 4.170 0.001 0.000 0.293 250 I C -0.855 175.235 176.117 -0.045 0.000 1.020 250 I CA -0.457 60.814 61.300 -0.048 0.000 1.088 250 I CB 2.144 40.116 38.000 -0.048 0.000 1.267 250 I HN 0.603 nan 8.210 nan 0.000 0.430 251 N N 6.584 125.237 118.700 -0.078 0.000 2.518 251 N HA 0.434 5.175 4.740 0.001 0.000 0.254 251 N C -1.816 173.602 175.510 -0.152 0.000 0.979 251 N CA -0.465 52.544 53.050 -0.068 0.000 0.930 251 N CB 1.199 39.659 38.487 -0.045 0.000 1.152 251 N HN 0.586 nan 8.380 nan 0.000 0.505 252 L N 4.480 125.597 121.223 -0.176 0.000 2.265 252 L HA 0.472 4.812 4.340 0.001 0.000 0.289 252 L C -0.069 176.622 176.870 -0.299 0.000 1.033 252 L CA -0.401 54.243 54.840 -0.326 0.000 0.814 252 L CB 0.748 42.453 42.059 -0.591 0.000 1.203 252 L HN 0.593 nan 8.230 nan 0.000 0.423 253 I N 6.813 127.134 120.570 -0.414 0.000 2.276 253 I HA 0.225 4.395 4.170 0.001 0.000 0.290 253 I C -1.854 173.958 176.117 -0.508 0.000 1.109 253 I CA -1.577 59.386 61.300 -0.562 0.000 1.229 253 I CB 0.670 38.092 38.000 -0.964 0.000 1.452 253 I HN 0.395 nan 8.210 nan 0.000 0.497 254 P HA 0.152 nan 4.420 nan 0.000 0.271 254 P C -2.468 174.673 177.300 -0.266 0.000 1.233 254 P CA -1.354 61.582 63.100 -0.272 0.000 0.789 254 P CB -0.448 31.143 31.700 -0.182 0.000 0.951 255 P HA 0.072 nan 4.420 nan 0.000 0.268 255 P C -0.541 176.708 177.300 -0.084 0.000 1.208 255 P CA 0.451 63.485 63.100 -0.109 0.000 0.777 255 P CB 0.379 32.045 31.700 -0.056 0.000 0.875 256 Q N 0.694 120.496 119.800 0.003 0.000 2.528 256 Q HA 0.742 5.082 4.340 0.001 0.000 0.289 256 Q C -0.063 175.839 176.000 -0.164 0.000 1.091 256 Q CA -0.896 54.906 55.803 -0.001 0.000 0.797 256 Q CB 2.831 31.670 28.738 0.169 0.000 1.466 256 Q HN 0.476 nan 8.270 nan 0.000 0.436 257 R N -1.244 118.982 120.500 -0.458 0.000 2.826 257 R HA 0.771 5.111 4.340 0.001 0.000 0.269 257 R C -1.502 174.293 176.300 -0.842 0.000 1.031 257 R CA -0.936 54.393 56.100 -1.285 0.000 0.900 257 R CB 0.385 30.188 30.300 -0.827 0.000 1.318 257 R HN 0.567 nan 8.270 nan 0.000 0.447 258 A N 0.884 123.250 122.820 -0.758 0.000 2.524 258 A HA 0.423 4.744 4.320 0.001 0.000 0.250 258 A C 0.817 178.370 177.584 -0.051 0.000 1.078 258 A CA 0.474 52.438 52.037 -0.121 0.000 0.761 258 A CB -0.525 18.488 19.000 0.022 0.000 1.012 258 A HN 0.860 nan 8.150 nan 0.000 0.500 259 G N 2.422 111.254 108.800 0.052 0.000 2.257 259 G HA2 0.131 4.092 3.960 0.001 0.000 0.235 259 G HA3 0.131 4.092 3.960 0.001 0.000 0.235 259 G C 0.768 175.700 174.900 0.052 0.000 1.225 259 G CA 0.330 45.471 45.100 0.069 0.000 0.878 259 G HN 0.897 nan 8.290 nan 0.000 0.505 260 K N 2.308 122.738 120.400 0.050 0.000 2.067 260 K HA -0.320 4.000 4.320 0.001 0.000 0.226 260 K C 2.243 178.875 176.600 0.053 0.000 1.046 260 K CA 1.884 58.199 56.287 0.047 0.000 0.967 260 K CB -0.777 31.759 32.500 0.060 0.000 0.749 260 K HN 0.471 nan 8.250 nan 0.000 0.456 261 I N 0.635 121.245 120.570 0.066 0.000 2.248 261 I HA -0.269 3.902 4.170 0.001 0.000 0.248 261 I C 1.994 178.156 176.117 0.075 0.000 1.107 261 I CA 1.735 63.078 61.300 0.071 0.000 1.373 261 I CB -0.886 37.160 38.000 0.077 0.000 1.055 261 I HN 0.261 nan 8.210 nan 0.000 0.418 262 A N -0.468 122.399 122.820 0.078 0.000 1.908 262 A HA -0.274 4.047 4.320 0.001 0.000 0.218 262 A C 2.218 179.850 177.584 0.080 0.000 1.181 262 A CA 1.936 54.026 52.037 0.088 0.000 0.627 262 A CB -0.679 18.378 19.000 0.095 0.000 0.818 262 A HN 0.647 nan 8.150 nan 0.000 0.445 263 Q N -0.578 119.254 119.800 0.054 0.000 2.020 263 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 263 Q C 2.099 178.134 176.000 0.058 0.000 0.982 263 Q CA 1.588 57.416 55.803 0.041 0.000 0.838 263 Q CB -0.343 28.405 28.738 0.016 0.000 0.899 263 Q HN 0.731 nan 8.270 nan 0.000 0.423 264 I N 0.789 121.395 120.570 0.059 0.000 2.264 264 I HA -0.273 3.898 4.170 0.001 0.000 0.248 264 I C 2.303 178.467 176.117 0.077 0.000 1.111 264 I CA 1.033 62.369 61.300 0.061 0.000 1.382 264 I CB -0.332 37.702 38.000 0.057 0.000 1.060 264 I HN 0.161 nan 8.210 nan 0.000 0.418 265 A N -0.082 122.794 122.820 0.094 0.000 2.119 265 A HA 0.147 4.467 4.320 0.001 0.000 0.217 265 A C 2.041 179.751 177.584 0.210 0.000 1.153 265 A CA 1.287 53.394 52.037 0.116 0.000 0.692 265 A CB -0.560 18.514 19.000 0.124 0.000 0.799 265 A HN 0.601 nan 8.150 nan 0.000 0.458 266 G N -1.965 106.959 108.800 0.207 0.000 2.232 266 G HA2 -0.188 3.773 3.960 0.001 0.000 0.226 266 G HA3 -0.188 3.773 3.960 0.001 0.000 0.226 266 G C 0.375 175.363 174.900 0.147 0.000 0.996 266 G CA 0.202 45.458 45.100 0.259 0.000 0.626 266 G HN 0.411 nan 8.290 nan 0.000 0.509 267 L N 2.220 123.544 121.223 0.167 0.000 2.962 267 L HA 0.358 4.698 4.340 0.001 0.000 0.263 267 L C 1.128 178.048 176.870 0.084 0.000 1.152 267 L CA 1.289 56.191 54.840 0.103 0.000 0.954 267 L CB -0.888 41.256 42.059 0.142 0.000 1.213 267 L HN 0.282 nan 8.230 nan 0.000 0.422 268 T N -0.504 114.090 114.554 0.067 0.000 2.861 268 T HA 0.407 4.758 4.350 0.001 0.000 0.287 268 T C -0.015 174.718 174.700 0.056 0.000 1.003 268 T CA -0.788 61.354 62.100 0.070 0.000 0.977 268 T CB 1.505 70.401 68.868 0.047 0.000 0.996 268 T HN 0.384 nan 8.240 nan 0.000 0.448 269 N N 2.113 120.860 118.700 0.078 0.000 2.458 269 N HA 0.285 5.026 4.740 0.001 0.000 0.271 269 N C 0.722 176.270 175.510 0.063 0.000 1.210 269 N CA -0.450 52.639 53.050 0.066 0.000 0.978 269 N CB 0.538 39.075 38.487 0.083 0.000 1.206 269 N HN 0.352 nan 8.380 nan 0.000 0.536 270 D N 0.287 120.718 120.400 0.053 0.000 2.653 270 D HA -0.325 4.316 4.640 0.001 0.000 0.199 270 D C 1.396 177.721 176.300 0.042 0.000 1.042 270 D CA 2.964 56.991 54.000 0.045 0.000 0.876 270 D CB -0.705 40.125 40.800 0.049 0.000 1.010 270 D HN 0.740 nan 8.370 nan 0.000 0.473 271 A N -0.447 122.417 122.820 0.074 0.000 2.263 271 A HA 0.347 4.667 4.320 0.001 0.000 0.205 271 A C 1.388 178.937 177.584 -0.059 0.000 1.226 271 A CA 1.119 53.196 52.037 0.066 0.000 0.810 271 A CB -0.990 18.124 19.000 0.190 0.000 0.784 271 A HN 0.524 nan 8.150 nan 0.000 0.486 272 G N -1.689 107.073 108.800 -0.063 0.000 2.372 272 G HA2 -0.259 3.702 3.960 0.001 0.000 0.297 272 G HA3 -0.259 3.702 3.960 0.001 0.000 0.297 272 G C -0.328 174.369 174.900 -0.338 0.000 1.005 272 G CA 0.509 45.509 45.100 -0.166 0.000 1.173 272 G HN 0.621 nan 8.290 nan 0.000 0.511 273 W N -1.214 120.116 121.300 0.050 0.000 3.256 273 W HA 0.473 5.133 4.660 0.001 0.000 0.324 273 W C 0.180 176.727 176.519 0.046 0.000 1.196 273 W CA -1.466 55.910 57.345 0.051 0.000 1.206 273 W CB 1.434 30.923 29.460 0.048 0.000 1.385 273 W HN 0.351 nan 8.180 nan 0.000 0.522 274 C N 4.691 124.184 119.300 0.322 0.000 2.256 274 C HA 0.256 4.717 4.460 0.001 0.000 0.333 274 C C -1.692 173.388 174.990 0.149 0.000 1.183 274 C CA -1.668 57.465 59.018 0.192 0.000 1.692 274 C CB -1.106 26.737 27.740 0.172 0.000 2.274 274 C HN 0.118 nan 8.230 nan 0.000 0.509 275 P HA 0.052 nan 4.420 nan 0.000 0.261 275 P C -0.185 177.158 177.300 0.070 0.000 1.173 275 P CA 0.907 64.049 63.100 0.070 0.000 0.760 275 P CB 0.856 32.585 31.700 0.047 0.000 0.783 276 V N 2.604 122.554 119.914 0.059 0.000 3.130 276 V HA 0.355 4.475 4.120 0.001 0.000 0.310 276 V C -0.867 175.215 176.094 -0.020 0.000 1.158 276 V CA -0.829 61.513 62.300 0.070 0.000 1.029 276 V CB 2.642 34.573 31.823 0.180 0.000 1.057 276 V HN 0.452 nan 8.190 nan 0.000 0.436 277 D N 2.561 122.924 120.400 -0.062 0.000 2.264 277 D HA 0.293 4.933 4.640 0.001 0.000 0.250 277 D C 0.995 177.082 176.300 -0.355 0.000 1.113 277 D CA -0.322 53.594 54.000 -0.141 0.000 0.871 277 D CB 1.173 41.912 40.800 -0.101 0.000 1.167 277 D HN 0.289 nan 8.370 nan 0.000 0.447 278 I N 3.431 123.793 120.570 -0.347 0.000 2.286 278 I HA -0.187 3.984 4.170 0.001 0.000 0.248 278 I C 1.953 177.736 176.117 -0.558 0.000 1.115 278 I CA 1.316 62.315 61.300 -0.502 0.000 1.392 278 I CB -0.675 37.189 38.000 -0.226 0.000 1.065 278 I HN 0.556 nan 8.210 nan 0.000 0.418 279 K N 0.280 120.488 120.400 -0.321 0.000 1.975 279 K HA -0.036 4.285 4.320 0.001 0.000 0.210 279 K C 0.742 177.201 176.600 -0.234 0.000 1.041 279 K CA 1.269 57.432 56.287 -0.205 0.000 0.942 279 K CB -0.480 31.947 32.500 -0.121 0.000 0.729 279 K HN 0.370 nan 8.250 nan 0.000 0.439 280 T N -0.340 114.083 114.554 -0.219 0.000 2.767 280 T HA 0.289 4.640 4.350 0.001 0.000 0.288 280 T C 0.101 174.637 174.700 -0.274 0.000 0.963 280 T CA -0.592 61.391 62.100 -0.195 0.000 1.019 280 T CB 0.400 69.190 68.868 -0.131 0.000 0.923 280 T HN -0.036 nan 8.240 nan 0.000 0.468 281 F N 1.769 121.578 119.950 -0.234 0.000 2.727 281 F HA 0.208 4.735 4.527 0.001 0.000 0.349 281 F C 1.360 177.088 175.800 -0.120 0.000 1.172 281 F CA -0.294 57.618 58.000 -0.147 0.000 1.355 281 F CB -0.446 38.495 39.000 -0.099 0.000 1.546 281 F HN 0.676 nan 8.300 nan 0.000 0.596 282 E N -0.020 120.202 120.200 0.035 0.000 2.318 282 E HA 0.189 4.540 4.350 0.001 0.000 0.265 282 E C -0.008 176.708 176.600 0.194 0.000 1.069 282 E CA -0.407 56.181 56.400 0.313 0.000 0.893 282 E CB 1.187 31.044 29.700 0.263 0.000 1.076 282 E HN 0.197 nan 8.360 nan 0.000 0.414 283 S N 0.500 116.315 115.700 0.192 0.000 2.601 283 S HA 0.075 4.546 4.470 0.001 0.000 0.271 283 S C 0.730 175.368 174.600 0.064 0.000 1.305 283 S CA -0.378 57.889 58.200 0.113 0.000 1.022 283 S CB 0.966 64.228 63.200 0.103 0.000 0.940 283 S HN 0.513 nan 8.310 nan 0.000 0.525 284 S N 2.478 118.196 115.700 0.030 0.000 2.489 284 S HA 0.144 4.615 4.470 0.001 0.000 0.228 284 S C 0.057 174.638 174.600 -0.032 0.000 0.995 284 S CA 0.295 58.498 58.200 0.005 0.000 0.934 284 S CB -0.385 62.817 63.200 0.003 0.000 0.771 284 S HN 0.622 nan 8.310 nan 0.000 0.522 285 I N 2.471 122.986 120.570 -0.091 0.000 2.382 285 I HA 0.401 4.572 4.170 0.001 0.000 0.286 285 I C -0.934 174.997 176.117 -0.310 0.000 1.002 285 I CA -0.472 60.666 61.300 -0.271 0.000 1.135 285 I CB 0.284 38.026 38.000 -0.430 0.000 1.288 285 I HN 0.081 nan 8.210 nan 0.000 0.448 286 H N 3.765 122.873 119.070 0.063 0.000 4.135 286 H HA -0.093 4.464 4.556 0.001 0.000 0.298 286 H C -0.447 174.926 175.328 0.074 0.000 0.730 286 H CA -0.086 56.003 56.048 0.069 0.000 0.850 286 H CB -0.314 29.493 29.762 0.075 0.000 1.269 286 H HN 0.623 nan 8.280 nan 0.000 0.324 287 K N 0.587 121.099 120.400 0.186 0.000 2.117 287 K HA 0.412 4.733 4.320 0.001 0.000 0.240 287 K C 1.457 178.137 176.600 0.133 0.000 1.031 287 K CA 0.180 56.551 56.287 0.140 0.000 0.909 287 K CB 0.667 33.234 32.500 0.112 0.000 1.097 287 K HN 0.798 nan 8.250 nan 0.000 0.492 288 G N 0.123 108.971 108.800 0.081 0.000 2.253 288 G HA2 -0.255 3.705 3.960 0.001 0.000 0.251 288 G HA3 -0.255 3.705 3.960 0.001 0.000 0.251 288 G C 0.106 174.907 174.900 -0.165 0.000 0.998 288 G CA 0.293 45.413 45.100 0.035 0.000 0.621 288 G HN 0.504 nan 8.290 nan 0.000 0.524 289 I N 0.118 120.617 120.570 -0.119 0.000 2.530 289 I HA 0.628 4.799 4.170 0.001 0.000 0.297 289 I C -0.633 175.467 176.117 -0.028 0.000 1.011 289 I CA -1.300 59.881 61.300 -0.198 0.000 1.107 289 I CB 1.934 39.906 38.000 -0.046 0.000 1.285 289 I HN -0.091 nan 8.210 nan 0.000 0.436 290 H N 4.561 123.642 119.070 0.018 0.000 2.708 290 H HA 0.456 5.012 4.556 0.001 0.000 0.320 290 H C -0.815 174.550 175.328 0.061 0.000 0.991 290 H CA -0.792 55.296 56.048 0.067 0.000 1.243 290 H CB 1.936 31.739 29.762 0.067 0.000 1.446 290 H HN 0.255 nan 8.280 nan 0.000 0.502 291 V N 5.836 125.880 119.914 0.216 0.000 2.407 291 V HA 0.352 4.473 4.120 0.001 0.000 0.278 291 V C 0.648 176.794 176.094 0.086 0.000 1.037 291 V CA -0.332 62.051 62.300 0.139 0.000 0.900 291 V CB 1.052 32.962 31.823 0.145 0.000 0.983 291 V HN 0.601 nan 8.190 nan 0.000 0.459 292 I N 2.721 123.296 120.570 0.008 0.000 3.002 292 I HA 0.845 5.015 4.170 0.001 0.000 0.310 292 I C 0.778 176.854 176.117 -0.069 0.000 1.087 292 I CA 0.129 61.349 61.300 -0.133 0.000 1.017 292 I CB 2.241 40.132 38.000 -0.181 0.000 1.226 292 I HN 0.871 nan 8.210 nan 0.000 0.443 293 G N 2.947 111.672 108.800 -0.125 0.000 2.593 293 G HA2 -0.257 3.704 3.960 0.001 0.000 0.237 293 G HA3 -0.257 3.704 3.960 0.001 0.000 0.237 293 G C 0.123 175.028 174.900 0.008 0.000 1.312 293 G CA 0.287 45.366 45.100 -0.036 0.000 0.896 293 G HN 0.633 nan 8.290 nan 0.000 0.574 294 D N 0.260 120.711 120.400 0.084 0.000 2.203 294 D HA 0.008 4.649 4.640 0.001 0.000 0.199 294 D C 2.662 179.111 176.300 0.249 0.000 0.997 294 D CA 2.558 56.639 54.000 0.135 0.000 0.863 294 D CB -0.549 40.398 40.800 0.245 0.000 0.928 294 D HN 0.995 nan 8.370 nan 0.000 0.458 295 A N 0.329 123.318 122.820 0.281 0.000 2.015 295 A HA -0.005 4.316 4.320 0.001 0.000 0.219 295 A C 1.393 179.161 177.584 0.307 0.000 1.163 295 A CA 0.901 53.164 52.037 0.376 0.000 0.646 295 A CB -0.302 18.840 19.000 0.237 0.000 0.806 295 A HN 0.313 nan 8.150 nan 0.000 0.448 296 S N -1.074 114.710 115.700 0.139 0.000 2.632 296 S HA 0.577 5.047 4.470 0.001 0.000 0.271 296 S C -0.252 174.352 174.600 0.006 0.000 1.260 296 S CA -0.628 57.633 58.200 0.101 0.000 1.010 296 S CB 0.738 63.986 63.200 0.081 0.000 0.965 296 S HN 0.169 nan 8.310 nan 0.000 0.534 297 I N 2.441 123.025 120.570 0.025 0.000 2.389 297 I HA 0.251 4.422 4.170 0.001 0.000 0.295 297 I C 1.043 177.118 176.117 -0.070 0.000 1.117 297 I CA 0.044 61.308 61.300 -0.060 0.000 1.317 297 I CB 0.574 38.569 38.000 -0.008 0.000 1.431 297 I HN 0.923 nan 8.210 nan 0.000 0.521 298 A N 5.869 128.600 122.820 -0.149 0.000 2.359 298 A HA 0.138 4.459 4.320 0.001 0.000 0.240 298 A C 1.138 178.587 177.584 -0.226 0.000 1.306 298 A CA -0.108 51.822 52.037 -0.179 0.000 0.898 298 A CB -0.732 18.126 19.000 -0.238 0.000 0.956 298 A HN 0.901 nan 8.150 nan 0.000 0.497 299 N N -0.467 118.133 118.700 -0.167 0.000 1.202 299 N HA -0.165 4.576 4.740 0.001 0.000 0.108 299 N C -2.288 173.135 175.510 -0.145 0.000 0.816 299 N CA 1.558 54.523 53.050 -0.141 0.000 0.848 299 N CB -1.441 36.952 38.487 -0.156 0.000 0.972 299 N HN 0.297 nan 8.380 nan 0.000 0.645 300 P HA 0.233 nan 4.420 nan 0.000 0.275 300 P C -0.150 177.000 177.300 -0.249 0.000 1.270 300 P CA 0.197 63.249 63.100 -0.080 0.000 0.791 300 P CB 0.373 32.112 31.700 0.066 0.000 1.089 301 M N -2.130 117.342 119.600 -0.214 0.000 4.045 301 M HA -0.054 4.426 4.480 0.001 0.000 0.157 301 M C -2.831 173.341 176.300 -0.213 0.000 1.532 301 M CA -0.625 54.431 55.300 -0.406 0.000 1.097 301 M CB -0.509 31.633 32.600 -0.763 0.000 1.346 301 M HN 0.243 nan 8.290 nan 0.000 0.192 302 P HA 0.139 nan 4.420 nan 0.000 0.269 302 P C -0.839 176.405 177.300 -0.092 0.000 1.215 302 P CA 0.196 63.240 63.100 -0.092 0.000 0.780 302 P CB 0.413 32.086 31.700 -0.046 0.000 0.898 303 K N 1.314 121.662 120.400 -0.085 0.000 2.111 303 K HA 0.252 4.573 4.320 0.001 0.000 0.249 303 K C 0.253 176.880 176.600 0.044 0.000 1.157 303 K CA -0.054 56.209 56.287 -0.040 0.000 1.048 303 K CB -0.364 32.114 32.500 -0.037 0.000 1.498 303 K HN 0.513 nan 8.250 nan 0.000 0.344 304 S N -1.249 114.482 115.700 0.051 0.000 2.732 304 S HA 0.494 4.965 4.470 0.001 0.000 0.293 304 S C 1.213 175.891 174.600 0.131 0.000 1.159 304 S CA -0.751 57.513 58.200 0.108 0.000 0.847 304 S CB 1.236 64.490 63.200 0.090 0.000 1.169 304 S HN 0.332 nan 8.310 nan 0.000 0.501 305 G N 0.323 109.220 108.800 0.163 0.000 2.639 305 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 305 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 305 G C 1.079 176.034 174.900 0.091 0.000 1.267 305 G CA 1.205 46.357 45.100 0.086 0.000 0.801 305 G HN 0.685 nan 8.290 nan 0.000 0.592 306 Y N 2.096 122.465 120.300 0.116 0.000 2.139 306 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 306 Y C 3.369 179.290 175.900 0.034 0.000 1.179 306 Y CA 1.803 59.977 58.100 0.124 0.000 1.161 306 Y CB -0.361 38.184 38.460 0.142 0.000 0.970 306 Y HN 0.240 nan 8.280 nan 0.000 0.511 307 S N -0.249 115.581 115.700 0.217 0.000 2.368 307 S HA -0.231 4.239 4.470 0.001 0.000 0.225 307 S C 2.333 176.927 174.600 -0.010 0.000 1.030 307 S CA 0.996 59.241 58.200 0.075 0.000 0.999 307 S CB -0.897 62.286 63.200 -0.029 0.000 0.844 307 S HN 0.580 nan 8.310 nan 0.000 0.459 308 A N 2.258 125.069 122.820 -0.014 0.000 1.883 308 A HA -0.213 4.108 4.320 0.001 0.000 0.217 308 A C 1.997 179.516 177.584 -0.108 0.000 1.186 308 A CA 1.821 53.819 52.037 -0.065 0.000 0.624 308 A CB -1.016 17.985 19.000 0.003 0.000 0.822 308 A HN 0.628 nan 8.150 nan 0.000 0.444 309 N N -0.341 118.296 118.700 -0.104 0.000 2.084 309 N HA -0.172 4.569 4.740 0.001 0.000 0.190 309 N C 1.971 177.394 175.510 -0.145 0.000 1.030 309 N CA 1.682 54.627 53.050 -0.175 0.000 0.849 309 N CB -0.035 38.286 38.487 -0.276 0.000 1.012 309 N HN 0.556 nan 8.380 nan 0.000 0.423 310 S N 0.717 116.400 115.700 -0.030 0.000 2.356 310 S HA -0.167 4.304 4.470 0.001 0.000 0.223 310 S C 1.835 176.445 174.600 0.017 0.000 1.032 310 S CA 0.973 59.200 58.200 0.046 0.000 1.005 310 S CB -0.616 62.715 63.200 0.218 0.000 0.867 310 S HN 0.417 nan 8.310 nan 0.000 0.449 311 Q N 1.303 121.050 119.800 -0.088 0.000 2.170 311 Q HA 0.020 4.361 4.340 0.001 0.000 0.203 311 Q C 2.447 178.237 176.000 -0.349 0.000 0.976 311 Q CA 1.158 56.735 55.803 -0.376 0.000 0.858 311 Q CB -0.690 27.546 28.738 -0.837 0.000 0.907 311 Q HN 0.716 nan 8.270 nan 0.000 0.433 312 G N 1.375 110.033 108.800 -0.237 0.000 2.421 312 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 312 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 312 G C 1.314 176.134 174.900 -0.134 0.000 1.171 312 G CA 0.626 45.622 45.100 -0.173 0.000 0.775 312 G HN 0.178 nan 8.290 nan 0.000 0.543 313 K N -0.147 120.140 120.400 -0.189 0.000 2.103 313 K HA 0.048 4.369 4.320 0.001 0.000 0.204 313 K C 2.627 179.168 176.600 -0.097 0.000 1.052 313 K CA 0.725 56.861 56.287 -0.252 0.000 0.945 313 K CB -0.184 32.069 32.500 -0.411 0.000 0.722 313 K HN 0.215 nan 8.250 nan 0.000 0.443 314 V N 1.448 121.365 119.914 0.004 0.000 2.237 314 V HA -0.272 3.849 4.120 0.001 0.000 0.245 314 V C 2.376 178.540 176.094 0.116 0.000 1.046 314 V CA 2.163 64.529 62.300 0.110 0.000 1.007 314 V CB -0.727 31.314 31.823 0.363 0.000 0.638 314 V HN 0.351 nan 8.190 nan 0.000 0.445 315 A N -0.034 122.884 122.820 0.163 0.000 1.908 315 A HA -0.191 4.130 4.320 0.001 0.000 0.218 315 A C 2.430 180.041 177.584 0.045 0.000 1.181 315 A CA 2.366 54.457 52.037 0.089 0.000 0.627 315 A CB -0.946 18.084 19.000 0.050 0.000 0.818 315 A HN 0.630 nan 8.150 nan 0.000 0.445 316 A N -0.197 122.647 122.820 0.040 0.000 1.917 316 A HA 0.051 4.372 4.320 0.001 0.000 0.219 316 A C 2.509 180.130 177.584 0.061 0.000 1.182 316 A CA 2.471 54.545 52.037 0.061 0.000 0.633 316 A CB -1.028 18.010 19.000 0.064 0.000 0.819 316 A HN 1.129 nan 8.150 nan 0.000 0.448 317 A N -0.426 122.415 122.820 0.036 0.000 1.873 317 A HA 0.234 4.555 4.320 0.001 0.000 0.215 317 A C 2.518 180.120 177.584 0.031 0.000 1.186 317 A CA 1.948 54.002 52.037 0.028 0.000 0.616 317 A CB -1.028 17.974 19.000 0.003 0.000 0.823 317 A HN 1.098 nan 8.150 nan 0.000 0.442 318 A N -0.818 122.015 122.820 0.022 0.000 1.933 318 A HA 0.027 4.348 4.320 0.001 0.000 0.218 318 A C 2.279 179.901 177.584 0.064 0.000 1.175 318 A CA 1.728 53.771 52.037 0.010 0.000 0.628 318 A CB -0.865 18.102 19.000 -0.055 0.000 0.814 318 A HN 0.377 nan 8.150 nan 0.000 0.444 319 V N -0.554 119.425 119.914 0.109 0.000 2.244 319 V HA -0.199 3.922 4.120 0.001 0.000 0.244 319 V C 2.579 178.745 176.094 0.121 0.000 1.042 319 V CA 2.057 64.478 62.300 0.201 0.000 1.006 319 V CB -0.415 31.559 31.823 0.251 0.000 0.641 319 V HN 0.346 nan 8.190 nan 0.000 0.446 320 V N -0.492 119.474 119.914 0.088 0.000 2.380 320 V HA -0.254 3.867 4.120 0.001 0.000 0.251 320 V C 2.413 178.540 176.094 0.056 0.000 1.063 320 V CA 2.158 64.497 62.300 0.065 0.000 1.055 320 V CB -0.435 31.420 31.823 0.053 0.000 0.657 320 V HN 0.422 nan 8.190 nan 0.000 0.455 321 V N -0.850 119.095 119.914 0.053 0.000 2.515 321 V HA -0.132 3.989 4.120 0.001 0.000 0.250 321 V C 2.119 178.241 176.094 0.047 0.000 1.058 321 V CA 1.384 63.708 62.300 0.041 0.000 1.064 321 V CB -0.147 31.695 31.823 0.030 0.000 0.675 321 V HN 0.433 nan 8.190 nan 0.000 0.461 322 L N -0.755 120.508 121.223 0.066 0.000 2.552 322 L HA 0.067 4.408 4.340 0.001 0.000 0.227 322 L C 1.835 178.745 176.870 0.068 0.000 1.146 322 L CA 1.277 56.161 54.840 0.074 0.000 0.858 322 L CB -0.633 41.493 42.059 0.112 0.000 0.969 322 L HN 0.192 nan 8.230 nan 0.000 0.451 323 L N -0.410 120.851 121.223 0.063 0.000 1.961 323 L HA -0.081 4.260 4.340 0.001 0.000 0.209 323 L C 1.278 178.173 176.870 0.043 0.000 1.075 323 L CA 1.477 56.349 54.840 0.054 0.000 0.749 323 L CB -0.732 41.357 42.059 0.051 0.000 0.890 323 L HN 0.065 nan 8.230 nan 0.000 0.433 324 K N 0.823 121.245 120.400 0.037 0.000 2.265 324 K HA 0.328 4.648 4.320 0.001 0.000 0.242 324 K C 0.105 176.722 176.600 0.029 0.000 1.137 324 K CA -0.309 55.996 56.287 0.030 0.000 1.082 324 K CB -0.475 32.039 32.500 0.025 0.000 1.731 324 K HN 0.257 nan 8.250 nan 0.000 0.392 325 G N 3.270 112.090 108.800 0.032 0.000 2.465 325 G HA2 -0.256 3.704 3.960 0.001 0.000 0.310 325 G HA3 -0.256 3.704 3.960 0.001 0.000 0.310 325 G C -0.172 174.742 174.900 0.024 0.000 0.299 325 G CA 0.537 45.655 45.100 0.031 0.000 1.113 325 G HN 0.682 nan 8.290 nan 0.000 0.469 326 E N 2.832 123.047 120.200 0.024 0.000 3.167 326 E HA 0.306 4.656 4.350 0.001 0.000 0.212 326 E C 0.152 176.761 176.600 0.014 0.000 1.143 326 E CA -0.629 55.781 56.400 0.018 0.000 1.002 326 E CB 0.010 29.721 29.700 0.018 0.000 1.315 326 E HN 0.705 nan 8.360 nan 0.000 0.422 327 E N 0.768 120.975 120.200 0.012 0.000 1.619 327 E HA -0.217 4.133 4.350 0.001 0.000 0.373 327 E C -2.088 174.514 176.600 0.003 0.000 0.595 327 E CA 0.313 56.717 56.400 0.005 0.000 1.375 327 E CB -0.572 29.128 29.700 -0.000 0.000 0.301 327 E HN 0.316 nan 8.360 nan 0.000 0.368 328 P HA -0.088 nan 4.420 nan 0.000 0.214 328 P C 0.885 178.174 177.300 -0.019 0.000 1.162 328 P CA 1.760 64.856 63.100 -0.007 0.000 0.879 328 P CB -0.079 31.611 31.700 -0.015 0.000 0.786 329 G N -1.903 106.881 108.800 -0.025 0.000 2.592 329 G HA2 -0.027 3.934 3.960 0.001 0.000 0.684 329 G HA3 -0.027 3.934 3.960 0.001 0.000 0.684 329 G C -0.589 174.281 174.900 -0.050 0.000 1.291 329 G CA -0.288 44.792 45.100 -0.034 0.000 0.891 329 G HN 0.410 nan 8.290 nan 0.000 0.544 330 T N 2.007 116.526 114.554 -0.059 0.000 2.762 330 T HA 0.656 5.006 4.350 0.001 0.000 0.303 330 T C -0.894 173.733 174.700 -0.121 0.000 0.977 330 T CA -0.432 61.621 62.100 -0.078 0.000 0.961 330 T CB 0.569 69.398 68.868 -0.064 0.000 0.944 330 T HN 0.648 nan 8.240 nan 0.000 0.481 331 P HA 0.452 nan 4.420 nan 0.000 0.282 331 P C -0.902 176.128 177.300 -0.450 0.000 1.286 331 P CA -0.523 62.397 63.100 -0.301 0.000 0.777 331 P CB 0.444 31.928 31.700 -0.360 0.000 1.184 332 S N -0.914 114.391 115.700 -0.659 0.000 2.584 332 S HA 0.577 5.048 4.470 0.001 0.000 0.280 332 S C -1.775 172.488 174.600 -0.562 0.000 1.162 332 S CA -0.819 57.026 58.200 -0.592 0.000 0.951 332 S CB -0.011 63.045 63.200 -0.240 0.000 1.108 332 S HN 0.287 nan 8.310 nan 0.000 0.464 333 Y N 2.337 122.706 120.300 0.115 0.000 2.524 333 Y HA 0.861 5.412 4.550 0.001 0.000 0.344 333 Y C -0.376 175.654 175.900 0.218 0.000 1.012 333 Y CA -1.327 56.862 58.100 0.149 0.000 1.068 333 Y CB 1.341 39.879 38.460 0.130 0.000 1.249 333 Y HN 0.832 nan 8.280 nan 0.000 0.468 334 L N 2.049 123.469 121.223 0.329 0.000 2.409 334 L HA 0.612 4.953 4.340 0.001 0.000 0.262 334 L C -1.426 175.456 176.870 0.019 0.000 0.992 334 L CA -0.502 54.416 54.840 0.129 0.000 0.817 334 L CB 2.262 44.301 42.059 -0.033 0.000 1.350 334 L HN 0.921 nan 8.230 nan 0.000 0.411 335 N N 1.124 119.749 118.700 -0.124 0.000 2.324 335 N HA 0.557 5.297 4.740 0.001 0.000 0.285 335 N C -1.875 173.404 175.510 -0.385 0.000 1.076 335 N CA -0.210 52.716 53.050 -0.207 0.000 0.864 335 N CB 2.402 40.941 38.487 0.087 0.000 1.632 335 N HN 0.676 nan 8.380 nan 0.000 0.478 336 T N -0.426 113.856 114.554 -0.453 0.000 2.912 336 T HA 0.468 4.819 4.350 0.001 0.000 0.299 336 T C -0.878 173.630 174.700 -0.319 0.000 1.052 336 T CA -0.518 61.336 62.100 -0.411 0.000 0.996 336 T CB 0.861 69.395 68.868 -0.556 0.000 1.070 336 T HN 0.424 nan 8.240 nan 0.000 0.465 337 c N 3.556 121.977 118.600 -0.297 0.000 2.409 337 c HA 0.467 5.038 4.570 0.001 0.000 0.297 337 c C -0.444 173.505 174.090 -0.235 0.000 1.083 337 c CA -0.867 55.342 56.329 -0.200 0.000 1.515 337 c CB -1.796 40.678 42.510 -0.060 0.000 1.869 337 c HN 0.910 nan 8.230 nan 0.000 0.413 338 Y N 2.018 122.109 120.300 -0.347 0.000 2.610 338 Y HA 0.188 4.738 4.550 0.001 0.000 0.332 338 Y C 1.149 177.010 175.900 -0.065 0.000 1.201 338 Y CA 1.156 59.124 58.100 -0.220 0.000 1.465 338 Y CB 0.666 38.981 38.460 -0.242 0.000 1.283 338 Y HN 0.537 nan 8.280 nan 0.000 0.563 339 S N 4.936 120.735 115.700 0.166 0.000 2.596 339 S HA 0.409 4.880 4.470 0.001 0.000 0.318 339 S C -0.650 174.081 174.600 0.218 0.000 1.097 339 S CA -0.800 57.529 58.200 0.216 0.000 1.080 339 S CB 0.515 63.858 63.200 0.239 0.000 0.991 339 S HN 0.590 nan 8.310 nan 0.000 0.471 340 I N 4.370 125.073 120.570 0.221 0.000 2.325 340 I HA 0.363 4.534 4.170 0.001 0.000 0.291 340 I C 0.118 176.372 176.117 0.230 0.000 1.019 340 I CA -0.583 60.826 61.300 0.181 0.000 1.302 340 I CB 0.392 38.471 38.000 0.132 0.000 1.401 340 I HN 0.665 nan 8.210 nan 0.000 0.485 341 L N 7.143 128.520 121.223 0.257 0.000 2.590 341 L HA 0.621 4.962 4.340 0.001 0.000 0.227 341 L C 0.734 177.754 176.870 0.250 0.000 1.099 341 L CA 0.099 55.123 54.840 0.306 0.000 0.872 341 L CB -0.458 41.761 42.059 0.266 0.000 1.088 341 L HN 0.835 nan 8.230 nan 0.000 0.479 342 A N -0.937 121.966 122.820 0.138 0.000 2.549 342 A HA 0.446 4.767 4.320 0.001 0.000 0.291 342 A C -2.440 175.133 177.584 -0.018 0.000 1.034 342 A CA -0.595 51.444 52.037 0.003 0.000 0.655 342 A CB 0.177 19.231 19.000 0.090 0.000 1.299 342 A HN -0.203 nan 8.150 nan 0.000 0.427 343 P HA -0.096 nan 4.420 nan 0.000 0.216 343 P C 0.838 178.142 177.300 0.007 0.000 1.153 343 P CA 2.684 65.769 63.100 -0.024 0.000 0.858 343 P CB 0.255 31.957 31.700 0.003 0.000 0.789 344 A N -2.483 120.361 122.820 0.039 0.000 3.106 344 A HA 0.346 4.667 4.320 0.001 0.000 0.306 344 A C -0.814 176.804 177.584 0.056 0.000 1.192 344 A CA -0.073 51.975 52.037 0.020 0.000 0.994 344 A CB -0.827 18.190 19.000 0.029 0.000 1.107 344 A HN 0.111 nan 8.150 nan 0.000 0.585 345 Y N -0.741 119.525 120.300 -0.057 0.000 2.323 345 Y HA 0.462 5.012 4.550 0.001 0.000 0.333 345 Y C -0.029 175.847 175.900 -0.040 0.000 1.173 345 Y CA -0.527 57.541 58.100 -0.053 0.000 1.342 345 Y CB 0.612 39.053 38.460 -0.030 0.000 1.168 345 Y HN 0.390 nan 8.280 nan 0.000 0.464 346 G N 4.327 113.143 108.800 0.026 0.000 2.481 346 G HA2 0.704 4.665 3.960 0.001 0.000 0.315 346 G HA3 0.704 4.665 3.960 0.001 0.000 0.315 346 G C -1.002 173.897 174.900 -0.003 0.000 1.231 346 G CA -0.704 44.442 45.100 0.077 0.000 0.968 346 G HN 0.725 nan 8.290 nan 0.000 0.482 347 I N -2.047 118.518 120.570 -0.007 0.000 3.580 347 I HA 0.956 5.127 4.170 0.001 0.000 0.296 347 I C -0.260 175.760 176.117 -0.162 0.000 1.146 347 I CA -1.193 60.025 61.300 -0.138 0.000 1.051 347 I CB 2.022 39.878 38.000 -0.241 0.000 1.364 347 I HN 0.643 nan 8.210 nan 0.000 0.482 348 S N -0.394 115.138 115.700 -0.280 0.000 2.627 348 S HA 0.708 5.179 4.470 0.001 0.000 0.268 348 S C -2.041 172.336 174.600 -0.372 0.000 1.130 348 S CA -0.320 57.633 58.200 -0.411 0.000 0.819 348 S CB 1.816 64.710 63.200 -0.509 0.000 1.100 348 S HN 1.239 nan 8.310 nan 0.000 0.465 349 V N 1.302 120.972 119.914 -0.406 0.000 2.882 349 V HA 0.875 4.996 4.120 0.001 0.000 0.295 349 V C -0.778 175.119 176.094 -0.329 0.000 1.273 349 V CA 0.511 62.624 62.300 -0.312 0.000 0.949 349 V CB 1.114 32.794 31.823 -0.239 0.000 1.071 349 V HN 1.573 nan 8.190 nan 0.000 0.432 350 A N 4.551 127.196 122.820 -0.292 0.000 2.486 350 A HA 1.088 5.408 4.320 0.001 0.000 0.289 350 A C 0.304 177.729 177.584 -0.265 0.000 1.176 350 A CA 0.134 51.990 52.037 -0.301 0.000 0.757 350 A CB 1.920 20.737 19.000 -0.305 0.000 1.337 350 A HN 2.279 nan 8.150 nan 0.000 0.423 351 A N -0.951 121.690 122.820 -0.299 0.000 2.004 351 A HA 0.518 4.838 4.320 0.001 0.000 0.175 351 A C 0.105 177.333 177.584 -0.593 0.000 1.902 351 A CA 0.548 52.327 52.037 -0.431 0.000 1.457 351 A CB -0.226 18.466 19.000 -0.513 0.000 1.593 351 A HN 1.601 nan 8.150 nan 0.000 0.363 352 I N 0.313 120.594 120.570 -0.483 0.000 8.511 352 I HA -0.270 3.901 4.170 0.001 0.000 0.126 352 I C -0.989 174.812 176.117 -0.527 0.000 1.779 352 I CA 1.063 62.166 61.300 -0.329 0.000 2.154 352 I CB -1.890 35.981 38.000 -0.215 0.000 3.703 352 I HN 0.434 nan 8.210 nan 0.000 0.204 353 Y N 5.946 126.292 120.300 0.077 0.000 2.570 353 Y HA 0.792 5.343 4.550 0.001 0.000 0.345 353 Y C 0.542 176.549 175.900 0.178 0.000 1.014 353 Y CA -0.983 57.210 58.100 0.155 0.000 1.063 353 Y CB 1.985 40.600 38.460 0.260 0.000 1.272 353 Y HN 0.606 nan 8.280 nan 0.000 0.477 354 R N -0.159 120.535 120.500 0.323 0.000 2.698 354 R HA 0.575 4.916 4.340 0.001 0.000 0.275 354 R C -3.398 173.028 176.300 0.209 0.000 1.001 354 R CA -2.443 53.760 56.100 0.172 0.000 0.896 354 R CB 1.525 31.856 30.300 0.051 0.000 1.218 354 R HN 0.174 nan 8.270 nan 0.000 0.462 355 P HA -0.005 nan 4.420 nan 0.000 0.257 355 P C -0.942 176.392 177.300 0.058 0.000 1.227 355 P CA -0.077 63.089 63.100 0.110 0.000 0.981 355 P CB 0.113 31.840 31.700 0.045 0.000 1.044 356 N N 3.572 122.309 118.700 0.061 0.000 2.400 356 N HA 0.206 4.947 4.740 0.001 0.000 0.278 356 N C 1.381 176.899 175.510 0.013 0.000 1.247 356 N CA 1.070 54.141 53.050 0.034 0.000 0.970 356 N CB -0.485 38.023 38.487 0.035 0.000 1.312 356 N HN 0.414 nan 8.380 nan 0.000 0.488 357 A N 2.269 125.093 122.820 0.006 0.000 3.925 357 A HA -0.300 4.021 4.320 0.001 0.000 0.247 357 A C 0.404 177.985 177.584 -0.006 0.000 0.630 357 A CA 1.897 53.932 52.037 -0.002 0.000 1.174 357 A CB -1.939 17.059 19.000 -0.003 0.000 1.222 357 A HN 0.663 nan 8.150 nan 0.000 0.676 358 D N -3.688 116.708 120.400 -0.006 0.000 2.663 358 D HA 0.493 5.134 4.640 0.001 0.000 0.233 358 D C 0.205 176.496 176.300 -0.015 0.000 1.240 358 D CA 0.565 54.559 54.000 -0.010 0.000 0.774 358 D CB 0.625 41.419 40.800 -0.010 0.000 1.443 358 D HN 0.953 nan 8.370 nan 0.000 0.441 359 G N 1.200 109.988 108.800 -0.020 0.000 2.608 359 G HA2 0.310 4.271 3.960 0.001 0.000 0.283 359 G HA3 0.310 4.271 3.960 0.001 0.000 0.283 359 G C 0.367 175.249 174.900 -0.030 0.000 0.648 359 G CA 0.853 45.935 45.100 -0.030 0.000 2.117 359 G HN 0.283 nan 8.290 nan 0.000 0.545 360 S N 0.633 116.315 115.700 -0.030 0.000 4.403 360 S HA 0.675 5.146 4.470 0.001 0.000 0.183 360 S C 0.939 175.516 174.600 -0.038 0.000 1.070 360 S CA 1.114 59.297 58.200 -0.029 0.000 1.145 360 S CB -0.136 63.053 63.200 -0.018 0.000 1.585 360 S HN 1.054 nan 8.310 nan 0.000 0.634 361 A N 0.808 123.611 122.820 -0.028 0.000 2.389 361 A HA 0.850 5.170 4.320 0.001 0.000 0.293 361 A C -1.275 176.299 177.584 -0.017 0.000 1.186 361 A CA -0.685 51.333 52.037 -0.032 0.000 0.828 361 A CB 0.786 19.775 19.000 -0.019 0.000 1.369 361 A HN 0.526 nan 8.150 nan 0.000 0.446 362 I N 0.150 120.704 120.570 -0.026 0.000 2.465 362 I HA 0.550 4.721 4.170 0.001 0.000 0.291 362 I C -0.673 175.487 176.117 0.073 0.000 1.014 362 I CA -0.207 61.104 61.300 0.017 0.000 1.093 362 I CB 2.046 39.960 38.000 -0.144 0.000 1.267 362 I HN 0.783 nan 8.210 nan 0.000 0.431 363 E N 3.538 123.831 120.200 0.155 0.000 2.366 363 E HA 0.388 4.739 4.350 0.001 0.000 0.278 363 E C -1.154 175.547 176.600 0.169 0.000 0.923 363 E CA -0.455 56.040 56.400 0.159 0.000 0.761 363 E CB 2.123 31.863 29.700 0.066 0.000 1.231 363 E HN 0.405 nan 8.360 nan 0.000 0.443 364 S N 1.125 116.875 115.700 0.083 0.000 2.568 364 S HA 0.132 4.602 4.470 0.001 0.000 0.282 364 S C -0.264 174.273 174.600 -0.104 0.000 1.338 364 S CA -0.455 57.647 58.200 -0.165 0.000 1.045 364 S CB 0.317 63.364 63.200 -0.255 0.000 0.873 364 S HN 0.374 nan 8.310 nan 0.000 0.516 365 V N 7.374 127.203 119.914 -0.141 0.000 2.493 365 V HA 0.114 4.235 4.120 0.001 0.000 0.292 365 V C -2.004 174.029 176.094 -0.102 0.000 1.016 365 V CA -1.204 61.037 62.300 -0.097 0.000 1.097 365 V CB 0.030 31.791 31.823 -0.103 0.000 0.947 365 V HN 0.695 nan 8.190 nan 0.000 0.479 366 P HA 0.140 nan 4.420 nan 0.000 0.267 366 P C -0.404 176.850 177.300 -0.076 0.000 1.205 366 P CA 0.200 63.259 63.100 -0.069 0.000 0.765 366 P CB 0.176 31.846 31.700 -0.050 0.000 0.828 367 D N 0.647 120.998 120.400 -0.082 0.000 2.990 367 D HA -0.103 4.538 4.640 0.001 0.000 0.245 367 D C -0.293 175.950 176.300 -0.095 0.000 1.120 367 D CA 1.177 55.127 54.000 -0.083 0.000 0.838 367 D CB -1.773 38.987 40.800 -0.066 0.000 1.000 367 D HN 0.476 nan 8.370 nan 0.000 0.420 368 S N -1.984 113.645 115.700 -0.120 0.000 2.672 368 S HA 0.852 5.322 4.470 0.001 0.000 0.271 368 S C 0.631 175.133 174.600 -0.162 0.000 1.171 368 S CA 0.068 58.187 58.200 -0.134 0.000 0.817 368 S CB 2.048 65.162 63.200 -0.145 0.000 1.150 368 S HN 1.430 nan 8.310 nan 0.000 0.478 369 G N -0.491 108.203 108.800 -0.176 0.000 2.726 369 G HA2 0.366 4.327 3.960 0.001 0.000 0.261 369 G HA3 0.366 4.327 3.960 0.001 0.000 0.261 369 G C 0.508 175.298 174.900 -0.182 0.000 1.352 369 G CA 0.182 45.161 45.100 -0.200 0.000 0.906 369 G HN 2.714 nan 8.290 nan 0.000 0.566 370 G N -3.501 105.182 108.800 -0.195 0.000 2.351 370 G HA2 0.554 4.515 3.960 0.001 0.000 0.353 370 G HA3 0.554 4.515 3.960 0.001 0.000 0.353 370 G C -0.710 174.066 174.900 -0.207 0.000 1.358 370 G CA 0.556 45.547 45.100 -0.182 0.000 0.995 370 G HN 2.294 nan 8.290 nan 0.000 0.611 371 V N -0.081 119.710 119.914 -0.204 0.000 2.628 371 V HA 0.771 4.891 4.120 0.001 0.000 0.306 371 V C 0.772 176.729 176.094 -0.229 0.000 1.045 371 V CA 0.320 62.480 62.300 -0.233 0.000 0.905 371 V CB 1.597 33.277 31.823 -0.238 0.000 0.997 371 V HN 1.511 nan 8.190 nan 0.000 0.436 372 T N 9.307 123.712 114.554 -0.248 0.000 2.525 372 T HA 0.011 4.361 4.350 0.001 0.000 0.239 372 T C -2.303 172.260 174.700 -0.228 0.000 1.047 372 T CA 0.293 62.248 62.100 -0.242 0.000 1.215 372 T CB -0.394 68.318 68.868 -0.259 0.000 1.025 372 T HN 0.787 nan 8.240 nan 0.000 0.487 373 P HA -0.001 nan 4.420 nan 0.000 0.266 373 P C 1.021 178.210 177.300 -0.185 0.000 1.193 373 P CA -0.186 62.807 63.100 -0.179 0.000 0.770 373 P CB 0.630 32.235 31.700 -0.157 0.000 0.836 374 V N 1.213 121.029 119.914 -0.164 0.000 3.078 374 V HA -0.154 3.967 4.120 0.001 0.000 0.265 374 V C 1.635 177.654 176.094 -0.126 0.000 1.122 374 V CA 2.147 64.358 62.300 -0.149 0.000 1.141 374 V CB -1.392 30.349 31.823 -0.135 0.000 0.735 374 V HN 0.658 nan 8.190 nan 0.000 0.498 375 D N 0.334 120.658 120.400 -0.126 0.000 2.501 375 D HA 0.230 4.870 4.640 0.001 0.000 0.226 375 D C 0.680 176.891 176.300 -0.148 0.000 1.198 375 D CA 0.133 54.066 54.000 -0.111 0.000 0.830 375 D CB 0.502 41.252 40.800 -0.084 0.000 1.014 375 D HN 0.360 nan 8.370 nan 0.000 0.496 376 A N 2.761 125.459 122.820 -0.204 0.000 2.548 376 A HA 0.260 4.580 4.320 0.001 0.000 0.247 376 A C -1.832 175.569 177.584 -0.305 0.000 1.067 376 A CA -0.718 51.148 52.037 -0.284 0.000 0.757 376 A CB -0.134 18.660 19.000 -0.344 0.000 0.996 376 A HN 0.216 nan 8.150 nan 0.000 0.504 377 P HA 0.063 nan 4.420 nan 0.000 0.270 377 P C -0.056 177.037 177.300 -0.345 0.000 1.223 377 P CA -0.276 62.668 63.100 -0.259 0.000 0.785 377 P CB 0.637 32.253 31.700 -0.140 0.000 0.923 378 D N 0.889 121.183 120.400 -0.176 0.000 2.158 378 D HA -0.162 4.478 4.640 0.001 0.000 0.197 378 D C 1.885 178.087 176.300 -0.162 0.000 0.995 378 D CA 1.366 55.267 54.000 -0.165 0.000 0.846 378 D CB -0.404 40.369 40.800 -0.045 0.000 0.941 378 D HN 0.624 nan 8.370 nan 0.000 0.456 379 W N 0.986 122.234 121.300 -0.087 0.000 2.392 379 W HA -0.081 4.579 4.660 0.001 0.000 0.279 379 W C 1.500 177.965 176.519 -0.090 0.000 1.225 379 W CA 0.271 57.569 57.345 -0.079 0.000 1.233 379 W CB -1.191 28.238 29.460 -0.053 0.000 1.122 379 W HN -0.171 nan 8.180 nan 0.000 0.561 380 V N 2.404 121.746 119.914 -0.954 0.000 2.323 380 V HA -0.293 3.828 4.120 0.001 0.000 0.244 380 V C 2.801 178.642 176.094 -0.422 0.000 1.041 380 V CA 1.908 63.721 62.300 -0.812 0.000 1.025 380 V CB -0.880 30.379 31.823 -0.941 0.000 0.656 380 V HN 0.102 nan 8.190 nan 0.000 0.451 381 L N -0.059 120.896 121.223 -0.446 0.000 2.017 381 L HA -0.228 4.113 4.340 0.001 0.000 0.208 381 L C 2.569 179.263 176.870 -0.293 0.000 1.073 381 L CA 2.205 56.780 54.840 -0.443 0.000 0.745 381 L CB -0.686 40.957 42.059 -0.694 0.000 0.894 381 L HN 0.432 nan 8.230 nan 0.000 0.432 382 E N 0.665 120.733 120.200 -0.220 0.000 2.058 382 E HA -0.237 4.113 4.350 0.001 0.000 0.194 382 E C 2.354 178.857 176.600 -0.162 0.000 0.997 382 E CA 1.373 57.690 56.400 -0.138 0.000 0.801 382 E CB 0.063 29.720 29.700 -0.073 0.000 0.746 382 E HN 0.347 nan 8.360 nan 0.000 0.450 383 R N 0.138 120.543 120.500 -0.159 0.000 2.148 383 R HA -0.054 4.287 4.340 0.001 0.000 0.223 383 R C 2.245 178.364 176.300 -0.301 0.000 1.088 383 R CA 1.089 57.022 56.100 -0.279 0.000 0.985 383 R CB -0.134 30.063 30.300 -0.171 0.000 0.880 383 R HN 0.275 nan 8.270 nan 0.000 0.451 384 E N 0.478 120.614 120.200 -0.106 0.000 2.333 384 E HA -0.136 4.215 4.350 0.001 0.000 0.198 384 E C 1.640 178.197 176.600 -0.071 0.000 1.007 384 E CA 0.641 57.079 56.400 0.064 0.000 0.845 384 E CB 0.230 29.971 29.700 0.068 0.000 0.766 384 E HN 0.118 nan 8.360 nan 0.000 0.507 385 V N 0.799 120.577 119.914 -0.228 0.000 2.255 385 V HA -0.240 3.880 4.120 0.001 0.000 0.243 385 V C 2.231 177.923 176.094 -0.670 0.000 1.038 385 V CA 1.408 63.460 62.300 -0.412 0.000 1.008 385 V CB -0.447 31.151 31.823 -0.375 0.000 0.645 385 V HN 0.250 nan 8.190 nan 0.000 0.449 386 Q N -0.721 118.753 119.800 -0.545 0.000 2.197 386 Q HA -0.216 4.125 4.340 0.001 0.000 0.207 386 Q C 2.086 177.954 176.000 -0.220 0.000 0.984 386 Q CA 1.796 57.344 55.803 -0.425 0.000 0.869 386 Q CB -0.530 27.979 28.738 -0.383 0.000 0.906 386 Q HN 0.714 nan 8.270 nan 0.000 0.426 387 Y N 0.014 120.193 120.300 -0.201 0.000 2.337 387 Y HA 0.053 4.604 4.550 0.001 0.000 0.293 387 Y C 2.346 178.008 175.900 -0.396 0.000 1.123 387 Y CA 0.225 58.225 58.100 -0.167 0.000 1.201 387 Y CB -0.911 37.517 38.460 -0.053 0.000 1.011 387 Y HN 0.091 nan 8.280 nan 0.000 0.545 388 A N -0.393 122.091 122.820 -0.560 0.000 1.902 388 A HA -0.199 4.122 4.320 0.001 0.000 0.217 388 A C 1.902 179.596 177.584 0.182 0.000 1.181 388 A CA 1.573 53.235 52.037 -0.625 0.000 0.623 388 A CB -1.138 17.602 19.000 -0.434 0.000 0.818 388 A HN 0.401 nan 8.150 nan 0.000 0.443 389 Y N 0.645 120.999 120.300 0.090 0.000 2.181 389 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 389 Y C 3.011 179.047 175.900 0.226 0.000 1.146 389 Y CA 0.662 58.872 58.100 0.184 0.000 1.164 389 Y CB -1.230 37.296 38.460 0.110 0.000 0.982 389 Y HN 0.270 nan 8.280 nan 0.000 0.515 390 S N -0.741 115.164 115.700 0.342 0.000 2.383 390 S HA -0.236 4.235 4.470 0.001 0.000 0.229 390 S C 1.727 176.474 174.600 0.244 0.000 1.030 390 S CA 1.359 59.720 58.200 0.269 0.000 1.002 390 S CB -0.675 62.700 63.200 0.292 0.000 0.829 390 S HN 0.733 nan 8.310 nan 0.000 0.467 391 W N 1.083 122.442 121.300 0.099 0.000 2.409 391 W HA -0.115 4.546 4.660 0.001 0.000 0.299 391 W C 1.963 178.552 176.519 0.117 0.000 1.203 391 W CA 0.938 58.345 57.345 0.103 0.000 1.298 391 W CB -0.636 28.897 29.460 0.121 0.000 1.127 391 W HN 0.301 nan 8.180 nan 0.000 0.528 392 Y N 2.372 122.654 120.300 -0.030 0.000 2.070 392 Y HA -0.327 4.223 4.550 0.001 0.000 0.280 392 Y C 2.174 177.910 175.900 -0.273 0.000 1.148 392 Y CA 2.745 60.672 58.100 -0.288 0.000 1.125 392 Y CB -1.051 37.494 38.460 0.142 0.000 0.975 392 Y HN -0.089 nan 8.280 nan 0.000 0.492 393 N N 0.437 119.083 118.700 -0.090 0.000 2.289 393 N HA -0.171 4.570 4.740 0.001 0.000 0.184 393 N C 1.308 176.697 175.510 -0.202 0.000 1.016 393 N CA 1.376 54.343 53.050 -0.139 0.000 0.872 393 N CB -0.392 38.127 38.487 0.053 0.000 0.973 393 N HN 0.485 nan 8.380 nan 0.000 0.433 394 N N 0.565 119.126 118.700 -0.231 0.000 2.278 394 N HA 0.044 4.785 4.740 0.001 0.000 0.181 394 N C 1.795 177.096 175.510 -0.349 0.000 1.023 394 N CA 0.201 53.123 53.050 -0.213 0.000 0.862 394 N CB -0.025 38.383 38.487 -0.131 0.000 1.003 394 N HN 0.218 nan 8.380 nan 0.000 0.431 395 I N 0.887 121.097 120.570 -0.600 0.000 2.394 395 I HA -0.166 4.005 4.170 0.001 0.000 0.251 395 I C 1.984 177.773 176.117 -0.547 0.000 1.136 395 I CA 0.632 61.537 61.300 -0.659 0.000 1.425 395 I CB 0.097 37.498 38.000 -0.998 0.000 1.079 395 I HN -0.171 nan 8.210 nan 0.000 0.425 396 V N 0.829 120.391 119.914 -0.587 0.000 2.229 396 V HA -0.332 3.788 4.120 0.001 0.000 0.243 396 V C 2.588 178.505 176.094 -0.295 0.000 1.042 396 V CA 2.402 64.415 62.300 -0.479 0.000 1.000 396 V CB -0.841 30.491 31.823 -0.817 0.000 0.637 396 V HN 0.580 nan 8.190 nan 0.000 0.446 397 H N -0.105 118.766 119.070 -0.333 0.000 2.426 397 H HA -0.203 4.353 4.556 0.001 0.000 0.298 397 H C 2.081 177.285 175.328 -0.208 0.000 1.107 397 H CA 2.260 58.183 56.048 -0.208 0.000 1.298 397 H CB -0.453 29.217 29.762 -0.153 0.000 1.377 397 H HN 0.591 nan 8.280 nan 0.000 0.519 398 D N -1.025 119.316 120.400 -0.098 0.000 2.104 398 D HA -0.120 4.520 4.640 0.001 0.000 0.194 398 D C 1.998 178.202 176.300 -0.161 0.000 0.994 398 D CA 2.602 56.520 54.000 -0.136 0.000 0.830 398 D CB -0.057 40.623 40.800 -0.199 0.000 0.959 398 D HN 0.571 nan 8.370 nan 0.000 0.452 399 T N -2.449 111.886 114.554 -0.366 0.000 2.939 399 T HA 0.022 4.373 4.350 0.001 0.000 0.254 399 T C 1.294 175.527 174.700 -0.779 0.000 1.041 399 T CA 0.477 62.200 62.100 -0.628 0.000 1.142 399 T CB -0.297 67.983 68.868 -0.980 0.000 0.874 399 T HN 0.102 nan 8.240 nan 0.000 0.452 400 F N 1.543 121.393 119.950 -0.166 0.000 2.688 400 F HA 0.583 5.111 4.527 0.001 0.000 0.310 400 F C 1.377 177.117 175.800 -0.101 0.000 1.098 400 F CA -1.351 56.544 58.000 -0.176 0.000 1.228 400 F CB 0.200 39.036 39.000 -0.273 0.000 1.042 400 F HN 0.279 nan 8.300 nan 0.000 0.557 401 G N 0.000 108.831 108.800 0.052 0.000 5.446 401 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 401 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 401 G CA 0.000 45.112 45.100 0.019 0.000 0.502 401 G HN 0.000 nan 8.290 nan 0.000 0.925