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 3i1n_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.058 52.037 0.036 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 V N 0.349 120.285 119.914 0.036 0.000 2.713 2 V HA 0.957 5.077 4.120 -0.000 0.000 0.307 2 V C -0.371 175.741 176.094 0.031 0.000 1.052 2 V CA -0.565 61.757 62.300 0.036 0.000 0.967 2 V CB 1.496 33.339 31.823 0.033 0.000 1.019 2 V HN 1.279 nan 8.190 nan 0.000 0.459 3 V N 3.264 123.197 119.914 0.032 0.000 2.841 3 V HA 0.549 4.669 4.120 -0.000 0.000 0.310 3 V C -0.272 175.840 176.094 0.029 0.000 1.090 3 V CA -0.988 61.328 62.300 0.028 0.000 0.930 3 V CB 1.843 33.683 31.823 0.027 0.000 1.014 3 V HN 1.033 nan 8.190 nan 0.000 0.425 4 K N 1.581 121.995 120.400 0.024 0.000 2.118 4 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 4 K C -0.925 175.686 176.600 0.019 0.000 0.991 4 K CA -0.388 55.913 56.287 0.024 0.000 0.916 4 K CB 1.314 33.827 32.500 0.021 0.000 1.041 4 K HN 0.643 nan 8.250 nan 0.000 0.455 5 C N 2.485 121.796 119.300 0.018 0.000 2.350 5 C HA 0.259 4.719 4.460 -0.000 0.000 0.348 5 C C 0.382 175.370 174.990 -0.004 0.000 1.260 5 C CA -0.981 58.044 59.018 0.012 0.000 1.966 5 C CB 0.099 27.851 27.740 0.019 0.000 2.380 5 C HN 0.716 nan 8.230 nan 0.000 0.535 6 K N 3.613 124.010 120.400 -0.005 0.000 2.319 6 K HA 0.147 4.467 4.320 -0.000 0.000 0.265 6 K C -2.010 174.574 176.600 -0.027 0.000 1.000 6 K CA -0.529 55.749 56.287 -0.015 0.000 0.943 6 K CB 0.361 32.855 32.500 -0.010 0.000 0.950 6 K HN 0.473 nan 8.250 nan 0.000 0.485 7 P HA 0.035 nan 4.420 nan 0.000 0.214 7 P C 0.093 177.369 177.300 -0.041 0.000 1.807 7 P CA -0.094 62.969 63.100 -0.062 0.000 0.921 7 P CB -0.532 31.117 31.700 -0.084 0.000 1.835 8 T N -2.687 111.852 114.554 -0.024 0.000 3.227 8 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 8 T C 0.436 175.128 174.700 -0.012 0.000 1.162 8 T CA -0.077 62.015 62.100 -0.014 0.000 1.051 8 T CB -0.888 67.977 68.868 -0.006 0.000 0.953 8 T HN 0.360 nan 8.240 nan 0.000 0.535 9 S N -0.396 115.292 115.700 -0.020 0.000 2.697 9 S HA 0.375 4.845 4.470 -0.000 0.000 0.313 9 S C -3.507 171.077 174.600 -0.026 0.000 0.954 9 S CA -1.600 56.592 58.200 -0.015 0.000 0.831 9 S CB 0.869 64.069 63.200 0.000 0.000 1.030 9 S HN 0.070 nan 8.310 nan 0.000 0.466 10 P HA 0.425 nan 4.420 nan 0.000 0.269 10 P C 1.153 178.444 177.300 -0.016 0.000 1.215 10 P CA 1.336 64.415 63.100 -0.035 0.000 0.780 10 P CB 0.217 31.905 31.700 -0.019 0.000 0.898 11 G N 1.574 110.369 108.800 -0.008 0.000 2.176 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 11 G C 0.963 175.867 174.900 0.007 0.000 0.979 11 G CA 0.509 45.612 45.100 0.004 0.000 0.641 11 G HN 0.636 nan 8.290 nan 0.000 0.530 12 R N 0.027 120.523 120.500 -0.005 0.000 2.470 12 R HA 0.316 4.656 4.340 -0.000 0.000 0.210 12 R C 2.186 178.471 176.300 -0.025 0.000 0.873 12 R CA 1.018 57.121 56.100 0.005 0.000 1.015 12 R CB -0.532 29.774 30.300 0.011 0.000 1.348 12 R HN 0.325 nan 8.270 nan 0.000 0.650 13 R N -0.548 119.897 120.500 -0.092 0.000 2.154 13 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 13 R C 0.566 176.734 176.300 -0.221 0.000 1.155 13 R CA 2.358 58.339 56.100 -0.198 0.000 0.979 13 R CB -0.389 29.703 30.300 -0.346 0.000 0.869 13 R HN 0.449 nan 8.270 nan 0.000 0.452 14 H N -0.996 118.072 119.070 -0.003 0.000 2.586 14 H HA 0.246 4.802 4.556 -0.000 0.000 0.273 14 H C -0.163 175.163 175.328 -0.004 0.000 0.997 14 H CA -0.396 55.648 56.048 -0.007 0.000 1.177 14 H CB 0.871 30.624 29.762 -0.014 0.000 1.471 14 H HN -0.076 nan 8.280 nan 0.000 0.538 15 V N 1.947 121.916 119.914 0.093 0.000 2.763 15 V HA -0.007 4.113 4.120 -0.000 0.000 0.306 15 V C 0.144 176.273 176.094 0.060 0.000 1.059 15 V CA 0.177 62.518 62.300 0.069 0.000 1.138 15 V CB 1.355 33.214 31.823 0.061 0.000 0.940 15 V HN 0.019 nan 8.190 nan 0.000 0.489 16 V N 5.705 125.650 119.914 0.053 0.000 2.462 16 V HA 0.352 4.472 4.120 -0.000 0.000 0.288 16 V C 0.137 176.258 176.094 0.046 0.000 1.020 16 V CA -1.009 61.317 62.300 0.044 0.000 0.857 16 V CB 1.472 33.316 31.823 0.035 0.000 1.013 16 V HN 0.797 nan 8.190 nan 0.000 0.431 17 K N 2.049 122.479 120.400 0.051 0.000 2.102 17 K HA 0.595 4.914 4.320 -0.000 0.000 0.244 17 K C -0.362 176.273 176.600 0.058 0.000 1.021 17 K CA -0.400 55.923 56.287 0.061 0.000 0.913 17 K CB 2.470 35.004 32.500 0.057 0.000 1.062 17 K HN 0.431 nan 8.250 nan 0.000 0.485 18 V N 2.056 122.014 119.914 0.074 0.000 2.465 18 V HA 0.165 4.285 4.120 -0.000 0.000 0.263 18 V C -0.964 175.180 176.094 0.082 0.000 0.981 18 V CA -0.710 61.637 62.300 0.077 0.000 0.838 18 V CB 0.984 32.865 31.823 0.097 0.000 1.068 18 V HN 0.447 nan 8.190 nan 0.000 0.458 19 V N 3.401 123.351 119.914 0.061 0.000 2.432 19 V HA 0.578 4.698 4.120 -0.000 0.000 0.275 19 V C 0.019 176.143 176.094 0.050 0.000 1.043 19 V CA -0.289 62.042 62.300 0.051 0.000 0.925 19 V CB 1.289 33.130 31.823 0.031 0.000 0.985 19 V HN 0.878 nan 8.190 nan 0.000 0.466 20 N N 6.087 124.822 118.700 0.058 0.000 2.511 20 N HA 0.452 5.192 4.740 -0.000 0.000 0.249 20 N C -1.435 174.101 175.510 0.043 0.000 0.971 20 N CA -1.822 51.261 53.050 0.055 0.000 0.938 20 N CB 2.187 40.717 38.487 0.071 0.000 1.131 20 N HN 0.558 nan 8.380 nan 0.000 0.505 21 P HA -0.212 nan 4.420 nan 0.000 0.215 21 P C 0.494 177.810 177.300 0.027 0.000 1.153 21 P CA 1.374 64.487 63.100 0.021 0.000 0.853 21 P CB 0.074 31.785 31.700 0.017 0.000 0.788 22 E N -0.769 119.451 120.200 0.034 0.000 2.505 22 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 22 E C 0.541 177.176 176.600 0.058 0.000 1.111 22 E CA -0.088 56.336 56.400 0.040 0.000 0.887 22 E CB -0.319 29.401 29.700 0.034 0.000 0.913 22 E HN 0.174 nan 8.360 nan 0.000 0.517 23 L N 2.088 123.350 121.223 0.064 0.000 2.375 23 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 23 L C 0.466 177.399 176.870 0.104 0.000 1.107 23 L CA -0.374 54.523 54.840 0.094 0.000 0.806 23 L CB 0.786 42.904 42.059 0.099 0.000 1.146 23 L HN 0.318 nan 8.230 nan 0.000 0.447 24 H N 3.173 122.272 119.070 0.049 0.000 2.679 24 H HA 0.149 4.705 4.556 -0.000 0.000 0.369 24 H C -0.601 174.744 175.328 0.028 0.000 1.178 24 H CA 0.268 56.340 56.048 0.041 0.000 1.419 24 H CB 0.659 30.456 29.762 0.058 0.000 1.458 24 H HN 0.339 nan 8.280 nan 0.000 0.605 25 K N 3.150 123.033 120.400 -0.860 0.000 2.339 25 K HA 0.473 4.793 4.320 -0.000 0.000 0.264 25 K C -0.083 176.166 176.600 -0.584 0.000 0.986 25 K CA -0.101 55.868 56.287 -0.530 0.000 0.866 25 K CB 1.653 33.962 32.500 -0.318 0.000 1.103 25 K HN 1.040 nan 8.250 nan 0.000 0.441 26 G N 2.472 111.128 108.800 -0.239 0.000 2.627 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 26 G C -0.968 173.980 174.900 0.080 0.000 1.331 26 G CA -0.934 44.118 45.100 -0.080 0.000 0.891 26 G HN 0.457 nan 8.290 nan 0.000 0.539 27 K N 2.078 122.542 120.400 0.106 0.000 2.561 27 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 27 K C -1.068 175.663 176.600 0.219 0.000 0.975 27 K CA 0.409 56.776 56.287 0.134 0.000 1.024 27 K CB 0.302 32.859 32.500 0.096 0.000 0.883 27 K HN 0.485 nan 8.250 nan 0.000 0.496 28 P HA 0.017 nan 4.420 nan 0.000 0.297 28 P C -0.577 176.868 177.300 0.241 0.000 1.303 28 P CA -0.407 62.834 63.100 0.235 0.000 0.753 28 P CB 0.319 32.146 31.700 0.212 0.000 1.281 29 F N 0.208 120.236 119.950 0.130 0.000 2.462 29 F HA 0.371 4.898 4.527 -0.001 0.000 0.360 29 F C 1.390 177.225 175.800 0.059 0.000 1.134 29 F CA -0.585 57.432 58.000 0.029 0.000 1.148 29 F CB -0.105 38.829 39.000 -0.110 0.000 1.147 29 F HN 0.384 nan 8.300 nan 0.000 0.550 30 A N 7.897 130.513 122.820 -0.341 0.000 1.908 30 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 30 A C -0.426 176.941 177.584 -0.361 0.000 1.181 30 A CA 1.529 53.404 52.037 -0.269 0.000 0.627 30 A CB -1.943 16.942 19.000 -0.191 0.000 0.818 30 A HN 0.694 nan 8.150 nan 0.000 0.445 31 P HA -0.060 nan 4.420 nan 0.000 0.223 31 P C 0.826 177.999 177.300 -0.212 0.000 1.151 31 P CA 0.783 63.625 63.100 -0.430 0.000 0.787 31 P CB -0.123 31.261 31.700 -0.528 0.000 0.788 32 L N -0.813 120.317 121.223 -0.155 0.000 2.688 32 L HA 0.197 4.537 4.340 -0.000 0.000 0.234 32 L C 0.872 177.815 176.870 0.122 0.000 1.192 32 L CA -0.193 54.709 54.840 0.103 0.000 0.984 32 L CB -0.388 41.851 42.059 0.300 0.000 1.232 32 L HN -0.072 nan 8.230 nan 0.000 0.465 33 L N 0.364 121.618 121.223 0.052 0.000 2.334 33 L HA 0.516 4.855 4.340 -0.000 0.000 0.270 33 L C -0.157 176.766 176.870 0.089 0.000 1.018 33 L CA -0.480 54.400 54.840 0.066 0.000 0.811 33 L CB 1.825 43.910 42.059 0.044 0.000 1.271 33 L HN 0.162 nan 8.230 nan 0.000 0.443 34 E N 0.152 120.437 120.200 0.142 0.000 2.416 34 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 34 E C -1.539 175.144 176.600 0.139 0.000 1.055 34 E CA -1.130 55.350 56.400 0.134 0.000 0.825 34 E CB 1.324 31.112 29.700 0.147 0.000 1.312 34 E HN 0.176 nan 8.360 nan 0.000 0.452 35 K N 0.590 121.042 120.400 0.087 0.000 2.544 35 K HA -0.058 4.262 4.320 -0.000 0.000 0.274 35 K C -0.176 176.464 176.600 0.066 0.000 0.962 35 K CA 0.692 57.019 56.287 0.066 0.000 0.946 35 K CB 0.214 32.737 32.500 0.039 0.000 0.905 35 K HN 0.544 nan 8.250 nan 0.000 0.521 36 N N -0.808 117.922 118.700 0.051 0.000 3.400 36 N HA -0.050 4.690 4.740 -0.000 0.000 0.246 36 N C -1.111 174.407 175.510 0.014 0.000 1.034 36 N CA 0.496 53.561 53.050 0.026 0.000 1.158 36 N CB 0.382 38.907 38.487 0.063 0.000 1.349 36 N HN 0.546 nan 8.380 nan 0.000 0.865 37 S N 1.078 116.796 115.700 0.030 0.000 2.969 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.856 37 S C -0.474 174.139 174.600 0.021 0.000 0.942 37 S CA -0.012 58.202 58.200 0.024 0.000 1.387 37 S CB -0.510 62.699 63.200 0.015 0.000 0.992 37 S HN 0.274 nan 8.310 nan 0.000 0.268 38 K N 2.818 123.236 120.400 0.030 0.000 2.156 38 K HA 0.318 4.638 4.320 -0.000 0.000 0.242 38 K C 1.523 178.137 176.600 0.023 0.000 1.033 38 K CA 0.159 56.465 56.287 0.032 0.000 0.878 38 K CB 0.202 32.727 32.500 0.041 0.000 1.057 38 K HN 0.901 nan 8.250 nan 0.000 0.505 39 S N -1.901 113.813 115.700 0.024 0.000 2.649 39 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 39 S C 1.317 175.929 174.600 0.020 0.000 1.057 39 S CA 0.211 58.421 58.200 0.017 0.000 1.051 39 S CB 0.404 63.612 63.200 0.013 0.000 1.018 39 S HN 0.911 nan 8.310 nan 0.000 0.569 40 G N 1.754 110.570 108.800 0.028 0.000 2.200 40 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.268 40 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.268 40 G C 1.274 176.189 174.900 0.025 0.000 0.986 40 G CA 0.652 45.769 45.100 0.028 0.000 0.677 40 G HN 1.943 nan 8.290 nan 0.000 0.532 41 G N -1.579 107.236 108.800 0.025 0.000 2.153 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 41 G C 0.333 175.242 174.900 0.014 0.000 0.994 41 G CA 1.162 46.275 45.100 0.022 0.000 0.698 41 G HN 1.019 nan 8.290 nan 0.000 0.521 42 R N -0.289 120.219 120.500 0.013 0.000 2.643 42 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 42 R C 0.653 176.956 176.300 0.006 0.000 0.995 42 R CA -0.586 55.520 56.100 0.010 0.000 1.032 42 R CB 0.820 31.126 30.300 0.011 0.000 1.126 42 R HN 0.324 nan 8.270 nan 0.000 0.505 43 N N 0.213 118.916 118.700 0.004 0.000 2.366 43 N HA -0.042 4.698 4.740 -0.000 0.000 0.277 43 N C 0.532 176.042 175.510 -0.000 0.000 1.275 43 N CA -0.511 52.539 53.050 0.000 0.000 0.964 43 N CB 0.507 38.994 38.487 0.000 0.000 1.167 43 N HN 0.608 nan 8.380 nan 0.000 0.568 44 N N 0.184 118.882 118.700 -0.002 0.000 2.461 44 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 44 N C -0.228 175.281 175.510 -0.001 0.000 1.134 44 N CA 0.630 53.679 53.050 -0.002 0.000 0.878 44 N CB -0.167 38.318 38.487 -0.004 0.000 0.972 44 N HN 0.381 nan 8.380 nan 0.000 0.456 45 N N -0.224 118.477 118.700 0.000 0.000 2.254 45 N HA 0.137 4.877 4.740 -0.000 0.000 0.190 45 N C 0.907 176.420 175.510 0.005 0.000 1.107 45 N CA 0.811 53.862 53.050 0.002 0.000 0.869 45 N CB 0.620 39.109 38.487 0.003 0.000 0.983 45 N HN 0.496 nan 8.380 nan 0.000 0.487 46 G N 0.756 109.559 108.800 0.005 0.000 2.199 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 46 G C 0.110 175.016 174.900 0.009 0.000 0.982 46 G CA -0.234 44.870 45.100 0.007 0.000 0.632 46 G HN 0.149 nan 8.290 nan 0.000 0.529 47 R N 0.289 120.796 120.500 0.011 0.000 2.390 47 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 47 R C 0.917 177.227 176.300 0.018 0.000 1.070 47 R CA -0.799 55.311 56.100 0.016 0.000 1.014 47 R CB 0.467 30.779 30.300 0.020 0.000 1.007 47 R HN 0.364 nan 8.270 nan 0.000 0.466 48 I N 1.733 122.316 120.570 0.020 0.000 2.741 48 I HA -0.134 4.036 4.170 -0.000 0.000 0.288 48 I C 1.353 177.490 176.117 0.033 0.000 1.192 48 I CA 0.963 62.275 61.300 0.020 0.000 1.426 48 I CB 0.428 38.435 38.000 0.011 0.000 1.367 48 I HN 0.577 nan 8.210 nan 0.000 0.563 49 T N 2.841 117.409 114.554 0.023 0.000 2.987 49 T HA 0.093 4.443 4.350 -0.000 0.000 0.248 49 T C 0.464 175.175 174.700 0.017 0.000 0.997 49 T CA 0.435 62.546 62.100 0.018 0.000 1.013 49 T CB 0.486 69.354 68.868 0.000 0.000 1.077 49 T HN 0.574 nan 8.240 nan 0.000 0.483 50 T N 2.481 117.046 114.554 0.018 0.000 2.812 50 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 50 T C -0.197 174.504 174.700 0.003 0.000 0.990 50 T CA -0.627 61.488 62.100 0.025 0.000 0.960 50 T CB 2.411 71.296 68.868 0.029 0.000 0.948 50 T HN 0.048 nan 8.240 nan 0.000 0.438 51 R N 0.658 121.131 120.500 -0.046 0.000 2.738 51 R HA 0.328 4.668 4.340 -0.000 0.000 0.275 51 R C 0.541 176.720 176.300 -0.201 0.000 1.121 51 R CA 0.088 56.018 56.100 -0.284 0.000 1.207 51 R CB 0.063 29.959 30.300 -0.673 0.000 1.141 51 R HN 0.949 nan 8.270 nan 0.000 0.571 52 H N -2.348 116.753 119.070 0.052 0.000 3.395 52 H HA -0.197 4.359 4.556 -0.000 0.000 0.222 52 H C -0.582 174.770 175.328 0.041 0.000 1.099 52 H CA 0.699 56.772 56.048 0.042 0.000 1.182 52 H CB -1.411 28.376 29.762 0.042 0.000 1.188 52 H HN 0.318 nan 8.280 nan 0.000 0.317 53 I N 0.861 121.496 120.570 0.109 0.000 2.377 53 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 53 I C 0.807 176.964 176.117 0.068 0.000 0.987 53 I CA 0.525 61.878 61.300 0.089 0.000 1.185 53 I CB 1.871 39.913 38.000 0.070 0.000 1.341 53 I HN 0.386 nan 8.210 nan 0.000 0.455 54 G N 3.153 111.996 108.800 0.072 0.000 2.352 54 G HA2 0.478 4.438 3.960 -0.000 0.000 0.305 54 G HA3 0.478 4.438 3.960 -0.000 0.000 0.305 54 G C -0.533 174.409 174.900 0.071 0.000 1.537 54 G CA -0.129 45.009 45.100 0.062 0.000 0.959 54 G HN 1.137 nan 8.290 nan 0.000 0.668 55 G N -0.782 108.058 108.800 0.066 0.000 2.750 55 G HA2 0.477 4.436 3.960 -0.000 0.000 0.228 55 G HA3 0.477 4.436 3.960 -0.000 0.000 0.228 55 G C 1.365 176.326 174.900 0.101 0.000 1.367 55 G CA 1.336 46.481 45.100 0.075 0.000 0.871 55 G HN 3.175 nan 8.290 nan 0.000 0.560 56 G N -2.063 106.816 108.800 0.131 0.000 2.712 56 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 56 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 56 G C -0.032 174.968 174.900 0.166 0.000 1.181 56 G CA 0.667 45.878 45.100 0.185 0.000 0.762 56 G HN 2.014 nan 8.290 nan 0.000 0.641 57 H N 1.124 120.258 119.070 0.108 0.000 2.889 57 H HA 0.087 4.643 4.556 -0.000 0.000 0.383 57 H C 1.809 177.170 175.328 0.054 0.000 1.433 57 H CA 1.244 57.323 56.048 0.051 0.000 1.461 57 H CB 0.868 30.634 29.762 0.008 0.000 1.475 57 H HN 0.674 nan 8.280 nan 0.000 0.611 58 K N -0.010 120.554 120.400 0.273 0.000 2.021 58 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 58 K C -0.298 176.408 176.600 0.178 0.000 1.047 58 K CA 1.146 57.525 56.287 0.154 0.000 0.943 58 K CB 0.113 32.658 32.500 0.075 0.000 0.725 58 K HN 0.723 nan 8.250 nan 0.000 0.439 59 Q N -0.537 119.395 119.800 0.219 0.000 2.667 59 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 59 Q C -1.388 174.693 176.000 0.136 0.000 1.417 59 Q CA 0.516 56.415 55.803 0.160 0.000 0.607 59 Q CB -1.706 27.124 28.738 0.154 0.000 0.739 59 Q HN 0.455 nan 8.270 nan 0.000 0.315 60 A N 3.284 126.180 122.820 0.127 0.000 2.312 60 A HA 0.662 4.982 4.320 -0.000 0.000 0.328 60 A C -1.088 176.593 177.584 0.160 0.000 1.158 60 A CA -0.504 51.611 52.037 0.130 0.000 0.821 60 A CB 0.818 19.877 19.000 0.098 0.000 1.170 60 A HN 0.559 nan 8.150 nan 0.000 0.490 61 Y N 2.580 122.903 120.300 0.038 0.000 2.316 61 Y HA 0.414 4.964 4.550 -0.000 0.000 0.331 61 Y C 0.374 176.287 175.900 0.022 0.000 1.083 61 Y CA -0.614 57.503 58.100 0.028 0.000 1.206 61 Y CB 0.633 39.115 38.460 0.038 0.000 1.195 61 Y HN 0.607 nan 8.280 nan 0.000 0.497 62 R N 6.662 126.792 120.500 -0.615 0.000 2.404 62 R HA 0.179 4.518 4.340 -0.000 0.000 0.291 62 R C 0.792 176.605 176.300 -0.813 0.000 1.025 62 R CA -0.521 55.249 56.100 -0.550 0.000 0.991 62 R CB 0.828 30.727 30.300 -0.669 0.000 1.053 62 R HN 0.808 nan 8.270 nan 0.000 0.479 63 I N 0.923 121.340 120.570 -0.255 0.000 2.113 63 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 63 I C 0.585 176.616 176.117 -0.144 0.000 1.070 63 I CA 1.052 62.293 61.300 -0.098 0.000 1.332 63 I CB -0.412 37.644 38.000 0.093 0.000 1.044 63 I HN 0.332 nan 8.210 nan 0.000 0.402 64 V N 2.462 122.322 119.914 -0.090 0.000 3.478 64 V HA -0.200 3.920 4.120 -0.000 0.000 0.490 64 V C -0.007 175.874 176.094 -0.355 0.000 0.682 64 V CA 0.030 62.166 62.300 -0.274 0.000 2.029 64 V CB -1.053 30.432 31.823 -0.563 0.000 2.466 64 V HN 0.618 nan 8.190 nan 0.000 0.504 65 D N 5.104 125.370 120.400 -0.223 0.000 2.339 65 D HA 0.352 4.992 4.640 -0.000 0.000 0.256 65 D C 0.429 176.603 176.300 -0.210 0.000 1.214 65 D CA 0.054 53.980 54.000 -0.123 0.000 0.877 65 D CB 0.486 41.283 40.800 -0.005 0.000 1.111 65 D HN 0.360 nan 8.370 nan 0.000 0.478 66 F N 2.193 122.186 119.950 0.073 0.000 2.559 66 F HA 0.155 4.682 4.527 0.000 0.000 0.286 66 F C 2.286 178.118 175.800 0.054 0.000 1.108 66 F CA -0.209 57.829 58.000 0.064 0.000 1.436 66 F CB 0.328 39.364 39.000 0.059 0.000 1.130 66 F HN 0.250 nan 8.300 nan 0.000 0.584 67 K N 0.286 120.816 120.400 0.218 0.000 2.026 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 67 K C 0.093 176.753 176.600 0.098 0.000 1.048 67 K CA 0.874 57.240 56.287 0.133 0.000 0.929 67 K CB -0.057 32.500 32.500 0.095 0.000 0.713 67 K HN -0.045 nan 8.250 nan 0.000 0.439 68 R N 1.520 122.071 120.500 0.085 0.000 2.920 68 R HA -0.095 4.245 4.340 -0.000 0.000 0.282 68 R C -0.522 175.808 176.300 0.051 0.000 0.954 68 R CA 0.195 56.340 56.100 0.075 0.000 0.659 68 R CB -1.838 28.511 30.300 0.082 0.000 1.559 68 R HN 0.463 nan 8.270 nan 0.000 0.443 69 N N 1.911 120.625 118.700 0.023 0.000 1.785 69 N HA 0.142 4.882 4.740 -0.000 0.000 0.230 69 N C 0.075 175.563 175.510 -0.037 0.000 1.188 69 N CA -0.422 52.623 53.050 -0.007 0.000 0.977 69 N CB -0.040 38.433 38.487 -0.024 0.000 1.309 69 N HN 0.140 nan 8.380 nan 0.000 0.396 70 K N 1.594 121.921 120.400 -0.121 0.000 3.311 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 70 K C -1.241 175.322 176.600 -0.061 0.000 0.927 70 K CA 0.623 56.783 56.287 -0.212 0.000 0.706 70 K CB -1.752 30.386 32.500 -0.604 0.000 1.418 70 K HN 0.485 nan 8.250 nan 0.000 0.459 71 D N 0.243 120.624 120.400 -0.031 0.000 2.417 71 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 71 D C 1.492 177.795 176.300 0.004 0.000 1.166 71 D CA 1.464 55.466 54.000 0.002 0.000 0.881 71 D CB 0.708 41.506 40.800 -0.003 0.000 1.164 71 D HN 0.429 nan 8.370 nan 0.000 0.467 72 G N 2.263 111.078 108.800 0.025 0.000 2.420 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 72 G C 0.335 175.261 174.900 0.044 0.000 1.117 72 G CA -0.299 44.815 45.100 0.023 0.000 0.657 72 G HN 0.516 nan 8.290 nan 0.000 0.512 73 I N 3.068 123.674 120.570 0.060 0.000 2.452 73 I HA 0.315 4.484 4.170 -0.000 0.000 0.287 73 I C -2.186 174.072 176.117 0.235 0.000 1.079 73 I CA -1.425 59.949 61.300 0.123 0.000 1.387 73 I CB 0.543 38.598 38.000 0.091 0.000 1.404 73 I HN 0.012 nan 8.210 nan 0.000 0.522 74 P HA 0.520 nan 4.420 nan 0.000 0.282 74 P C -0.842 176.428 177.300 -0.049 0.000 1.259 74 P CA -0.368 62.761 63.100 0.047 0.000 0.826 74 P CB 1.522 33.224 31.700 0.003 0.000 1.064 75 A N 0.746 123.406 122.820 -0.267 0.000 2.532 75 A HA 0.617 4.937 4.320 -0.000 0.000 0.290 75 A C -0.044 177.368 177.584 -0.287 0.000 1.143 75 A CA -0.445 51.321 52.037 -0.453 0.000 0.728 75 A CB 1.173 19.506 19.000 -1.111 0.000 1.317 75 A HN 0.396 nan 8.150 nan 0.000 0.414 76 V N -1.057 118.707 119.914 -0.251 0.000 3.252 76 V HA 0.470 4.590 4.120 -0.000 0.000 0.320 76 V C 0.528 176.530 176.094 -0.152 0.000 1.459 76 V CA 0.398 62.598 62.300 -0.166 0.000 1.095 76 V CB -0.497 31.253 31.823 -0.122 0.000 0.997 76 V HN 2.468 nan 8.190 nan 0.000 0.469 77 V N 0.849 120.651 119.914 -0.186 0.000 4.760 77 V HA -0.274 3.846 4.120 -0.000 0.000 0.419 77 V C 1.123 177.143 176.094 -0.123 0.000 0.686 77 V CA 1.834 64.045 62.300 -0.149 0.000 1.642 77 V CB -1.206 30.552 31.823 -0.108 0.000 1.965 77 V HN 0.853 nan 8.190 nan 0.000 0.481 78 E N 5.622 125.734 120.200 -0.146 0.000 2.107 78 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 78 E C 0.974 177.520 176.600 -0.091 0.000 0.982 78 E CA 1.284 57.607 56.400 -0.127 0.000 0.809 78 E CB 0.153 29.749 29.700 -0.174 0.000 0.756 78 E HN 1.025 nan 8.360 nan 0.000 0.459 79 R N -0.616 119.834 120.500 -0.083 0.000 2.728 79 R HA 0.420 4.760 4.340 -0.000 0.000 0.274 79 R C -1.646 174.657 176.300 0.005 0.000 1.032 79 R CA -0.748 55.332 56.100 -0.032 0.000 0.866 79 R CB 0.625 30.895 30.300 -0.051 0.000 1.263 79 R HN -0.141 nan 8.270 nan 0.000 0.475 80 L N 1.581 122.832 121.223 0.048 0.000 2.287 80 L HA 0.507 4.846 4.340 -0.000 0.000 0.287 80 L C -0.194 176.743 176.870 0.112 0.000 1.022 80 L CA -0.661 54.218 54.840 0.066 0.000 0.814 80 L CB 1.696 43.787 42.059 0.053 0.000 1.217 80 L HN 0.609 nan 8.230 nan 0.000 0.420 81 E N 1.374 121.641 120.200 0.112 0.000 2.232 81 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 81 E C -1.443 175.225 176.600 0.113 0.000 1.001 81 E CA -0.872 55.617 56.400 0.147 0.000 0.870 81 E CB 2.163 31.948 29.700 0.141 0.000 1.175 81 E HN 0.362 nan 8.360 nan 0.000 0.407 82 Y N 1.508 121.814 120.300 0.011 0.000 2.316 82 Y HA 0.185 4.735 4.550 0.000 0.000 0.331 82 Y C -0.777 175.083 175.900 -0.066 0.000 1.083 82 Y CA -0.399 57.687 58.100 -0.023 0.000 1.206 82 Y CB 0.863 39.316 38.460 -0.012 0.000 1.195 82 Y HN 0.330 nan 8.280 nan 0.000 0.497 83 D N 7.903 128.081 120.400 -0.369 0.000 2.425 83 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 83 D C -2.322 173.739 176.300 -0.400 0.000 1.080 83 D CA -2.684 51.148 54.000 -0.279 0.000 0.836 83 D CB 2.231 42.858 40.800 -0.288 0.000 1.125 83 D HN 0.324 nan 8.370 nan 0.000 0.525 84 P HA 0.053 nan 4.420 nan 0.000 0.237 84 P C -0.116 177.195 177.300 0.019 0.000 1.178 84 P CA 0.497 63.637 63.100 0.067 0.000 0.766 84 P CB 0.280 32.116 31.700 0.226 0.000 0.876 85 N N -0.255 118.441 118.700 -0.007 0.000 2.230 85 N HA 0.069 4.809 4.740 -0.000 0.000 0.202 85 N C 0.348 175.872 175.510 0.023 0.000 1.119 85 N CA -0.072 53.017 53.050 0.064 0.000 0.851 85 N CB 0.106 38.703 38.487 0.183 0.000 0.990 85 N HN 0.261 nan 8.380 nan 0.000 0.497 86 R N -2.038 118.419 120.500 -0.072 0.000 2.690 86 R HA 0.362 4.702 4.340 -0.000 0.000 0.269 86 R C -0.017 176.161 176.300 -0.203 0.000 1.037 86 R CA -0.581 55.465 56.100 -0.091 0.000 0.877 86 R CB 0.460 30.729 30.300 -0.051 0.000 1.255 86 R HN -0.032 nan 8.270 nan 0.000 0.467 87 S N 0.357 115.913 115.700 -0.240 0.000 2.428 87 S HA 0.053 4.523 4.470 -0.000 0.000 0.230 87 S C 1.231 175.605 174.600 -0.377 0.000 1.014 87 S CA 0.332 58.248 58.200 -0.473 0.000 0.957 87 S CB -0.189 62.566 63.200 -0.742 0.000 0.784 87 S HN 0.775 nan 8.310 nan 0.000 0.499 88 A N 1.907 124.587 122.820 -0.234 0.000 2.409 88 A HA 0.405 4.725 4.320 -0.000 0.000 0.246 88 A C 0.444 177.922 177.584 -0.176 0.000 1.099 88 A CA -0.219 51.720 52.037 -0.163 0.000 0.789 88 A CB -0.202 18.745 19.000 -0.088 0.000 1.053 88 A HN 0.627 nan 8.150 nan 0.000 0.503 89 N N -1.544 117.087 118.700 -0.115 0.000 2.725 89 N HA 0.650 5.390 4.740 -0.000 0.000 0.312 89 N C -1.296 174.164 175.510 -0.083 0.000 1.295 89 N CA -0.707 52.279 53.050 -0.107 0.000 0.914 89 N CB 0.693 39.152 38.487 -0.046 0.000 1.177 89 N HN 0.419 nan 8.380 nan 0.000 0.601 90 I N 0.463 120.997 120.570 -0.059 0.000 2.656 90 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 90 I C -1.025 175.114 176.117 0.038 0.000 1.144 90 I CA -0.721 60.544 61.300 -0.057 0.000 1.038 90 I CB 1.492 39.368 38.000 -0.206 0.000 1.244 90 I HN 0.525 nan 8.210 nan 0.000 0.420 91 A N 6.199 129.065 122.820 0.077 0.000 2.287 91 A HA 0.695 5.015 4.320 -0.000 0.000 0.317 91 A C -1.089 176.568 177.584 0.120 0.000 1.220 91 A CA -0.508 51.569 52.037 0.068 0.000 0.835 91 A CB 0.958 19.961 19.000 0.005 0.000 1.180 91 A HN 0.553 nan 8.150 nan 0.000 0.500 92 L N 3.914 125.162 121.223 0.041 0.000 2.276 92 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 92 L C 0.454 177.177 176.870 -0.246 0.000 1.061 92 L CA 0.451 55.159 54.840 -0.220 0.000 0.807 92 L CB 1.481 43.355 42.059 -0.308 0.000 1.177 92 L HN 0.476 nan 8.230 nan 0.000 0.429 93 V N 5.471 125.204 119.914 -0.302 0.000 3.090 93 V HA 0.306 4.426 4.120 -0.000 0.000 0.237 93 V C 0.032 175.936 176.094 -0.317 0.000 1.209 93 V CA 0.145 62.277 62.300 -0.279 0.000 1.209 93 V CB 0.297 31.950 31.823 -0.283 0.000 0.971 93 V HN 0.840 nan 8.190 nan 0.000 0.477 94 L N 0.776 121.818 121.223 -0.301 0.000 2.912 94 L HA -0.219 4.120 4.340 -0.000 0.000 0.582 94 L C -1.325 175.415 176.870 -0.217 0.000 1.001 94 L CA 0.664 55.374 54.840 -0.217 0.000 1.305 94 L CB -1.043 40.893 42.059 -0.204 0.000 1.620 94 L HN 0.360 nan 8.230 nan 0.000 0.785 95 Y N 5.296 125.534 120.300 -0.102 0.000 2.354 95 Y HA 0.354 4.904 4.550 -0.000 0.000 0.322 95 Y C 1.610 177.474 175.900 -0.060 0.000 1.253 95 Y CA -0.386 57.671 58.100 -0.072 0.000 1.272 95 Y CB 0.761 39.185 38.460 -0.060 0.000 1.255 95 Y HN 0.509 nan 8.280 nan 0.000 0.500 96 K N 0.882 121.350 120.400 0.113 0.000 2.160 96 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 96 K C 1.015 177.644 176.600 0.047 0.000 1.047 96 K CA 1.729 58.046 56.287 0.050 0.000 0.930 96 K CB -0.443 32.080 32.500 0.039 0.000 0.720 96 K HN 0.832 nan 8.250 nan 0.000 0.450 97 D N -0.711 119.729 120.400 0.067 0.000 2.352 97 D HA -0.007 4.633 4.640 -0.000 0.000 0.232 97 D C 0.787 177.100 176.300 0.022 0.000 1.055 97 D CA 0.785 54.801 54.000 0.028 0.000 0.891 97 D CB -0.294 40.508 40.800 0.004 0.000 0.897 97 D HN 0.220 nan 8.370 nan 0.000 0.529 98 G N 0.290 109.111 108.800 0.035 0.000 2.203 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 98 G C -0.367 174.547 174.900 0.025 0.000 1.058 98 G CA 0.076 45.187 45.100 0.019 0.000 0.781 98 G HN 0.579 nan 8.290 nan 0.000 0.496 99 E N 0.221 120.453 120.200 0.053 0.000 2.246 99 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 99 E C 0.148 176.802 176.600 0.089 0.000 0.880 99 E CA -1.047 55.383 56.400 0.050 0.000 0.762 99 E CB 1.000 30.702 29.700 0.003 0.000 1.180 99 E HN 0.245 nan 8.360 nan 0.000 0.416 100 R N 3.357 123.852 120.500 -0.008 0.000 2.457 100 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 100 R C 0.070 176.328 176.300 -0.071 0.000 1.024 100 R CA -0.511 55.498 56.100 -0.151 0.000 1.025 100 R CB 1.359 31.340 30.300 -0.532 0.000 1.063 100 R HN 0.559 nan 8.270 nan 0.000 0.493 101 R N 0.999 121.429 120.500 -0.117 0.000 2.739 101 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 101 R C -1.200 174.989 176.300 -0.185 0.000 1.010 101 R CA -0.915 55.145 56.100 -0.065 0.000 0.897 101 R CB 1.589 31.967 30.300 0.130 0.000 1.236 101 R HN 0.393 nan 8.270 nan 0.000 0.466 102 Y N 0.749 121.021 120.300 -0.047 0.000 2.310 102 Y HA 0.455 5.004 4.550 -0.000 0.000 0.326 102 Y C 0.143 175.962 175.900 -0.136 0.000 1.151 102 Y CA -0.328 57.711 58.100 -0.102 0.000 1.195 102 Y CB 0.965 39.351 38.460 -0.123 0.000 1.210 102 Y HN 0.343 nan 8.280 nan 0.000 0.483 103 I N 1.668 122.277 120.570 0.066 0.000 3.042 103 I HA 0.240 4.410 4.170 -0.000 0.000 0.310 103 I C 0.187 176.286 176.117 -0.030 0.000 1.117 103 I CA -0.662 60.624 61.300 -0.024 0.000 1.003 103 I CB 1.620 39.610 38.000 -0.018 0.000 1.228 103 I HN 0.459 nan 8.210 nan 0.000 0.443 104 L N 3.643 124.857 121.223 -0.014 0.000 1.892 104 L HA 0.283 4.623 4.340 -0.000 0.000 0.233 104 L C 0.298 177.202 176.870 0.055 0.000 1.090 104 L CA 1.936 56.798 54.840 0.037 0.000 0.821 104 L CB -0.585 41.569 42.059 0.159 0.000 0.896 104 L HN 0.841 nan 8.230 nan 0.000 0.428 105 A N -1.688 121.218 122.820 0.143 0.000 1.453 105 A HA 0.288 4.608 4.320 -0.000 0.000 0.223 105 A C -2.560 175.149 177.584 0.209 0.000 1.835 105 A CA -0.877 51.230 52.037 0.116 0.000 1.751 105 A CB -1.452 17.575 19.000 0.045 0.000 0.437 105 A HN 0.198 nan 8.150 nan 0.000 0.808 106 P HA 0.080 nan 4.420 nan 0.000 0.271 106 P C 0.974 178.383 177.300 0.181 0.000 1.244 106 P CA -0.091 63.242 63.100 0.389 0.000 0.793 106 P CB 0.826 32.564 31.700 0.064 0.000 0.984 107 K N 0.856 121.359 120.400 0.172 0.000 2.113 107 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 107 K C 2.069 178.702 176.600 0.055 0.000 1.047 107 K CA 2.192 58.533 56.287 0.089 0.000 0.928 107 K CB -1.025 31.518 32.500 0.072 0.000 0.716 107 K HN 0.632 nan 8.250 nan 0.000 0.446 108 G N 1.967 110.793 108.800 0.043 0.000 2.430 108 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 108 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 108 G C 1.177 176.085 174.900 0.015 0.000 1.146 108 G CA 0.720 45.831 45.100 0.019 0.000 0.793 108 G HN 0.382 nan 8.290 nan 0.000 0.537 109 L N -1.816 119.419 121.223 0.020 0.000 4.097 109 L HA -0.375 3.965 4.340 -0.000 0.000 0.053 109 L C 0.431 177.299 176.870 -0.005 0.000 3.753 109 L CA 2.395 57.243 54.840 0.013 0.000 1.255 109 L CB -2.230 39.845 42.059 0.027 0.000 3.173 109 L HN 0.386 nan 8.230 nan 0.000 0.791 110 K N 1.195 121.596 120.400 0.001 0.000 6.527 110 K HA -0.020 4.300 4.320 -0.000 0.000 0.707 110 K C 0.253 176.842 176.600 -0.018 0.000 2.023 110 K CA 0.836 57.120 56.287 -0.005 0.000 1.629 110 K CB -0.594 31.902 32.500 -0.006 0.000 1.835 110 K HN 1.093 nan 8.250 nan 0.000 0.314 111 A N 2.518 125.330 122.820 -0.015 0.000 2.531 111 A HA 0.431 4.751 4.320 -0.000 0.000 0.236 111 A C 1.529 179.094 177.584 -0.032 0.000 1.062 111 A CA 1.403 53.424 52.037 -0.027 0.000 0.760 111 A CB 0.186 19.175 19.000 -0.018 0.000 0.995 111 A HN 1.493 nan 8.150 nan 0.000 0.501 112 G N 1.905 110.678 108.800 -0.046 0.000 2.313 112 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.215 112 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.215 112 G C 0.062 174.932 174.900 -0.051 0.000 1.023 112 G CA 0.286 45.359 45.100 -0.044 0.000 0.626 112 G HN 0.846 nan 8.290 nan 0.000 0.503 113 D N 1.149 121.518 120.400 -0.051 0.000 2.419 113 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 113 D C 0.582 176.838 176.300 -0.074 0.000 1.165 113 D CA 0.573 54.540 54.000 -0.055 0.000 0.882 113 D CB 0.682 41.452 40.800 -0.050 0.000 1.201 113 D HN 0.456 nan 8.370 nan 0.000 0.443 114 Q N 0.481 120.240 119.800 -0.070 0.000 2.266 114 Q HA 0.631 4.971 4.340 -0.000 0.000 0.261 114 Q C -1.308 174.639 176.000 -0.089 0.000 0.985 114 Q CA -0.547 55.206 55.803 -0.082 0.000 0.873 114 Q CB 1.278 29.979 28.738 -0.062 0.000 1.306 114 Q HN 0.300 nan 8.270 nan 0.000 0.447 115 I N 1.724 122.225 120.570 -0.115 0.000 2.865 115 I HA 0.486 4.656 4.170 -0.000 0.000 0.302 115 I C -1.289 174.777 176.117 -0.086 0.000 1.140 115 I CA -0.250 60.982 61.300 -0.113 0.000 1.021 115 I CB 2.326 40.230 38.000 -0.161 0.000 1.233 115 I HN 0.688 nan 8.210 nan 0.000 0.427 116 Q N 2.414 122.191 119.800 -0.040 0.000 2.479 116 Q HA 0.674 5.014 4.340 -0.000 0.000 0.276 116 Q C -1.785 174.231 176.000 0.026 0.000 0.989 116 Q CA -0.542 55.269 55.803 0.013 0.000 0.864 116 Q CB 2.187 30.929 28.738 0.007 0.000 1.444 116 Q HN 0.770 nan 8.270 nan 0.000 0.388 117 S N 0.636 116.371 115.700 0.059 0.000 2.632 117 S HA 1.034 5.504 4.470 -0.000 0.000 0.289 117 S C -0.231 174.389 174.600 0.034 0.000 1.115 117 S CA -0.008 58.218 58.200 0.043 0.000 0.889 117 S CB 2.187 65.423 63.200 0.059 0.000 1.116 117 S HN 1.257 nan 8.310 nan 0.000 0.486 118 G N -0.139 108.674 108.800 0.022 0.000 2.375 118 G HA2 0.229 4.189 3.960 -0.000 0.000 0.663 118 G HA3 0.229 4.189 3.960 -0.000 0.000 0.663 118 G C 0.300 175.205 174.900 0.008 0.000 1.391 118 G CA 0.040 45.148 45.100 0.013 0.000 0.949 118 G HN 1.916 nan 8.290 nan 0.000 0.646 119 V N -0.958 118.958 119.914 0.004 0.000 2.250 119 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 119 V C 2.569 178.664 176.094 0.001 0.000 1.065 119 V CA 2.926 65.227 62.300 0.002 0.000 1.039 119 V CB -1.264 30.558 31.823 -0.001 0.000 0.647 119 V HN 1.018 nan 8.190 nan 0.000 0.446 120 D N 2.894 123.295 120.400 0.002 0.000 2.349 120 D HA -0.247 4.393 4.640 -0.000 0.000 0.215 120 D C 1.198 177.498 176.300 0.001 0.000 1.075 120 D CA 1.534 55.535 54.000 0.001 0.000 0.934 120 D CB -1.163 39.639 40.800 0.002 0.000 1.234 120 D HN 1.353 nan 8.370 nan 0.000 0.492 121 A N 1.124 123.945 122.820 0.003 0.000 1.625 121 A HA 0.101 4.420 4.320 -0.000 0.000 0.341 121 A C 0.572 178.154 177.584 -0.004 0.000 0.870 121 A CA 0.587 52.624 52.037 0.001 0.000 1.555 121 A CB -0.996 18.006 19.000 0.004 0.000 0.638 121 A HN 0.937 nan 8.150 nan 0.000 0.175 122 A N 3.905 126.720 122.820 -0.007 0.000 2.520 122 A HA 0.447 4.766 4.320 -0.000 0.000 0.245 122 A C 0.854 178.430 177.584 -0.014 0.000 1.072 122 A CA 0.321 52.352 52.037 -0.010 0.000 0.761 122 A CB 0.069 19.062 19.000 -0.012 0.000 1.004 122 A HN 2.044 nan 8.150 nan 0.000 0.499 123 I N 2.999 123.562 120.570 -0.012 0.000 2.471 123 I HA 0.293 4.462 4.170 -0.000 0.000 0.294 123 I C -0.128 175.977 176.117 -0.019 0.000 1.123 123 I CA 0.487 61.778 61.300 -0.014 0.000 1.336 123 I CB -0.374 37.620 38.000 -0.009 0.000 1.430 123 I HN 0.681 nan 8.210 nan 0.000 0.533 124 K N 9.518 129.901 120.400 -0.028 0.000 2.523 124 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 124 K C -2.914 173.658 176.600 -0.048 0.000 0.932 124 K CA -1.680 54.587 56.287 -0.033 0.000 0.812 124 K CB 2.494 34.974 32.500 -0.032 0.000 1.326 124 K HN 0.271 nan 8.250 nan 0.000 0.433 125 P HA 0.005 nan 4.420 nan 0.000 0.258 125 P C 0.337 177.580 177.300 -0.096 0.000 1.187 125 P CA 1.195 64.255 63.100 -0.067 0.000 0.767 125 P CB 0.236 31.911 31.700 -0.041 0.000 0.770 126 G N 2.156 110.860 108.800 -0.160 0.000 2.159 126 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.170 126 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.170 126 G C -0.144 174.675 174.900 -0.135 0.000 1.007 126 G CA -0.585 44.410 45.100 -0.177 0.000 0.672 126 G HN 0.546 nan 8.290 nan 0.000 0.507 127 N N 0.402 119.036 118.700 -0.110 0.000 2.319 127 N HA 0.664 5.403 4.740 -0.000 0.000 0.305 127 N C -0.405 175.078 175.510 -0.045 0.000 1.103 127 N CA -0.094 52.918 53.050 -0.063 0.000 0.815 127 N CB 1.692 40.153 38.487 -0.042 0.000 1.288 127 N HN 0.076 nan 8.380 nan 0.000 0.493 128 T N 1.235 115.780 114.554 -0.014 0.000 2.907 128 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 128 T C -0.116 174.590 174.700 0.011 0.000 1.004 128 T CA -0.372 61.732 62.100 0.007 0.000 1.063 128 T CB 0.869 69.755 68.868 0.029 0.000 0.992 128 T HN 0.239 nan 8.240 nan 0.000 0.483 129 L N 2.701 123.932 121.223 0.015 0.000 2.643 129 L HA 0.337 4.677 4.340 -0.000 0.000 0.257 129 L C -2.739 174.139 176.870 0.013 0.000 0.922 129 L CA -2.189 52.658 54.840 0.011 0.000 0.909 129 L CB 2.854 44.917 42.059 0.006 0.000 1.424 129 L HN 0.409 nan 8.230 nan 0.000 0.422 130 P HA 0.115 nan 4.420 nan 0.000 0.262 130 P C 0.561 177.864 177.300 0.006 0.000 1.182 130 P CA 0.325 63.428 63.100 0.005 0.000 0.761 130 P CB 0.554 32.253 31.700 -0.002 0.000 0.795 131 M N 2.200 121.805 119.600 0.009 0.000 2.213 131 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 131 M C 2.061 178.367 176.300 0.010 0.000 1.062 131 M CA 1.425 56.734 55.300 0.015 0.000 1.105 131 M CB -0.328 32.285 32.600 0.023 0.000 1.385 131 M HN 0.255 nan 8.290 nan 0.000 0.417 132 R N 1.879 122.379 120.500 0.001 0.000 2.165 132 R HA -0.183 4.157 4.340 -0.000 0.000 0.254 132 R C 0.158 176.459 176.300 0.002 0.000 1.153 132 R CA 1.727 57.826 56.100 -0.002 0.000 0.971 132 R CB -0.899 29.393 30.300 -0.013 0.000 0.878 132 R HN 0.374 nan 8.270 nan 0.000 0.449 133 N N 0.224 118.926 118.700 0.002 0.000 2.714 133 N HA 0.210 4.950 4.740 -0.000 0.000 0.298 133 N C -0.873 174.640 175.510 0.006 0.000 1.298 133 N CA 0.104 53.156 53.050 0.003 0.000 1.007 133 N CB 0.327 38.815 38.487 0.001 0.000 1.318 133 N HN 0.240 nan 8.380 nan 0.000 0.516 134 I N 0.395 120.970 120.570 0.009 0.000 2.529 134 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 134 I C -2.463 173.662 176.117 0.014 0.000 1.088 134 I CA -2.053 59.254 61.300 0.011 0.000 1.062 134 I CB 2.542 40.551 38.000 0.015 0.000 1.218 134 I HN -0.260 nan 8.210 nan 0.000 0.442 135 P HA -0.074 nan 4.420 nan 0.000 0.255 135 P C -0.139 177.171 177.300 0.016 0.000 1.151 135 P CA 0.072 63.179 63.100 0.011 0.000 0.767 135 P CB 0.010 31.715 31.700 0.007 0.000 0.736 136 V N 3.481 123.406 119.914 0.018 0.000 2.583 136 V HA 0.183 4.303 4.120 -0.000 0.000 0.302 136 V C 1.741 177.847 176.094 0.021 0.000 1.033 136 V CA 1.718 64.032 62.300 0.023 0.000 1.194 136 V CB -0.520 31.317 31.823 0.024 0.000 0.879 136 V HN 1.038 nan 8.190 nan 0.000 0.482 137 G N 3.192 112.007 108.800 0.025 0.000 2.336 137 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.194 137 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.194 137 G C 0.351 175.262 174.900 0.019 0.000 0.999 137 G CA 0.015 45.128 45.100 0.022 0.000 0.669 137 G HN 0.732 nan 8.290 nan 0.000 0.482 138 S N 0.564 116.277 115.700 0.021 0.000 2.580 138 S HA 0.428 4.898 4.470 -0.000 0.000 0.266 138 S C 1.681 176.302 174.600 0.034 0.000 1.354 138 S CA 0.941 59.153 58.200 0.019 0.000 1.008 138 S CB 1.301 64.513 63.200 0.020 0.000 0.898 138 S HN 0.993 nan 8.310 nan 0.000 0.555 139 T N -2.605 111.968 114.554 0.033 0.000 2.978 139 T HA 0.278 4.628 4.350 -0.000 0.000 0.248 139 T C 0.280 175.059 174.700 0.131 0.000 1.018 139 T CA -0.021 62.113 62.100 0.056 0.000 1.026 139 T CB -0.482 68.356 68.868 -0.051 0.000 1.032 139 T HN 0.528 nan 8.240 nan 0.000 0.485 140 V N 2.912 122.899 119.914 0.121 0.000 3.673 140 V HA -0.228 3.892 4.120 -0.000 0.000 0.521 140 V C 0.873 177.117 176.094 0.250 0.000 0.682 140 V CA 0.357 62.749 62.300 0.154 0.000 2.075 140 V CB -1.358 30.531 31.823 0.110 0.000 2.486 140 V HN 0.687 nan 8.190 nan 0.000 0.514 141 H N 3.152 122.269 119.070 0.078 0.000 3.014 141 H HA 0.105 4.661 4.556 -0.000 0.000 0.152 141 H C 1.212 176.585 175.328 0.075 0.000 1.504 141 H CA 0.252 56.351 56.048 0.085 0.000 1.589 141 H CB 0.326 30.134 29.762 0.077 0.000 1.313 141 H HN 0.902 nan 8.280 nan 0.000 0.770 142 N N 1.300 120.166 118.700 0.278 0.000 2.406 142 N HA 0.033 4.773 4.740 -0.000 0.000 0.274 142 N C -1.296 174.289 175.510 0.125 0.000 1.249 142 N CA -0.115 53.033 53.050 0.163 0.000 0.951 142 N CB 0.220 38.846 38.487 0.232 0.000 1.241 142 N HN 0.064 nan 8.380 nan 0.000 0.485 143 V N 2.311 122.268 119.914 0.072 0.000 2.465 143 V HA 0.173 4.293 4.120 -0.000 0.000 0.279 143 V C 0.913 177.021 176.094 0.023 0.000 1.045 143 V CA -0.821 61.510 62.300 0.052 0.000 0.938 143 V CB 0.729 32.575 31.823 0.038 0.000 0.986 143 V HN 0.705 nan 8.190 nan 0.000 0.467 144 E N 2.771 122.986 120.200 0.025 0.000 2.428 144 E HA 0.137 4.487 4.350 -0.000 0.000 0.257 144 E C 0.389 176.978 176.600 -0.019 0.000 1.197 144 E CA 0.096 56.499 56.400 0.004 0.000 0.974 144 E CB 0.655 30.362 29.700 0.012 0.000 0.976 144 E HN 0.627 nan 8.360 nan 0.000 0.463 145 M N -0.165 119.411 119.600 -0.040 0.000 2.532 145 M HA 0.095 4.575 4.480 -0.000 0.000 0.244 145 M C -0.200 176.047 176.300 -0.090 0.000 1.390 145 M CA 0.409 55.665 55.300 -0.072 0.000 1.132 145 M CB 0.801 33.349 32.600 -0.085 0.000 1.466 145 M HN 0.181 nan 8.290 nan 0.000 0.550 146 K N 2.096 122.459 120.400 -0.062 0.000 2.244 146 K HA 0.400 4.720 4.320 -0.000 0.000 0.260 146 K C -2.576 174.007 176.600 -0.028 0.000 0.951 146 K CA -1.923 54.334 56.287 -0.049 0.000 0.826 146 K CB 1.266 33.744 32.500 -0.037 0.000 1.108 146 K HN -0.101 nan 8.250 nan 0.000 0.433 147 P HA -0.135 nan 4.420 nan 0.000 0.261 147 P C 0.653 177.948 177.300 -0.008 0.000 1.183 147 P CA 1.092 64.181 63.100 -0.018 0.000 0.761 147 P CB 0.662 32.346 31.700 -0.028 0.000 0.785 148 G N 3.026 111.827 108.800 0.002 0.000 2.345 148 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 148 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 148 G C 1.208 176.119 174.900 0.018 0.000 1.058 148 G CA 0.436 45.542 45.100 0.010 0.000 0.632 148 G HN 0.561 nan 8.290 nan 0.000 0.508 149 K N 0.396 120.802 120.400 0.011 0.000 1.975 149 K HA 0.084 4.404 4.320 -0.000 0.000 0.225 149 K C 2.107 178.726 176.600 0.032 0.000 1.050 149 K CA 3.115 59.409 56.287 0.012 0.000 0.992 149 K CB -0.512 31.984 32.500 -0.006 0.000 0.738 149 K HN 1.150 nan 8.250 nan 0.000 0.446 150 G N -2.263 106.557 108.800 0.034 0.000 4.142 150 G HA2 0.207 4.167 3.960 -0.000 0.000 0.200 150 G HA3 0.207 4.167 3.960 -0.000 0.000 0.200 150 G C 0.008 174.951 174.900 0.073 0.000 0.811 150 G CA 0.194 45.340 45.100 0.076 0.000 0.855 150 G HN 0.794 nan 8.290 nan 0.000 0.455 151 G N -0.360 108.441 108.800 0.002 0.000 2.907 151 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 151 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 151 G C -0.222 174.598 174.900 -0.133 0.000 1.115 151 G CA 0.424 45.515 45.100 -0.014 0.000 0.760 151 G HN 0.738 nan 8.290 nan 0.000 0.620 152 Q N -0.077 119.658 119.800 -0.109 0.000 2.142 152 Q HA 0.209 4.549 4.340 -0.000 0.000 0.216 152 Q C 0.978 176.918 176.000 -0.100 0.000 0.708 152 Q CA -0.167 55.549 55.803 -0.145 0.000 0.879 152 Q CB 0.616 29.286 28.738 -0.113 0.000 1.261 152 Q HN 0.612 nan 8.270 nan 0.000 0.452 153 L N 1.554 122.742 121.223 -0.059 0.000 2.326 153 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 153 L C 0.219 177.070 176.870 -0.032 0.000 1.092 153 L CA -0.449 54.365 54.840 -0.043 0.000 0.810 153 L CB 0.821 42.864 42.059 -0.026 0.000 1.153 153 L HN 0.254 nan 8.230 nan 0.000 0.439 154 A N 2.980 125.771 122.820 -0.048 0.000 2.237 154 A HA -0.163 4.157 4.320 -0.000 0.000 0.281 154 A C 0.980 178.533 177.584 -0.051 0.000 1.414 154 A CA 0.575 52.579 52.037 -0.055 0.000 0.733 154 A CB -1.045 17.937 19.000 -0.030 0.000 1.168 154 A HN 0.882 nan 8.150 nan 0.000 0.347 155 R N -0.161 120.305 120.500 -0.056 0.000 2.476 155 R HA 0.196 4.536 4.340 -0.000 0.000 0.276 155 R C 0.683 176.953 176.300 -0.049 0.000 0.941 155 R CA 0.635 56.720 56.100 -0.026 0.000 1.088 155 R CB 0.651 30.939 30.300 -0.019 0.000 1.216 155 R HN 0.730 nan 8.270 nan 0.000 0.533 156 S N 1.069 116.725 115.700 -0.073 0.000 2.489 156 S HA 0.484 4.954 4.470 -0.000 0.000 0.291 156 S C 0.105 174.652 174.600 -0.088 0.000 1.151 156 S CA -0.513 57.640 58.200 -0.078 0.000 1.082 156 S CB 1.192 64.356 63.200 -0.060 0.000 1.019 156 S HN 0.356 nan 8.310 nan 0.000 0.492 157 A N 3.308 126.057 122.820 -0.119 0.000 2.498 157 A HA 0.337 4.657 4.320 -0.000 0.000 0.287 157 A C 1.559 179.134 177.584 -0.015 0.000 1.000 157 A CA 0.916 52.895 52.037 -0.097 0.000 1.036 157 A CB -1.745 17.136 19.000 -0.197 0.000 0.842 157 A HN 2.223 nan 8.150 nan 0.000 0.474 158 G N 1.857 110.657 108.800 -0.001 0.000 2.176 158 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 158 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 158 G C 0.673 175.615 174.900 0.070 0.000 0.986 158 G CA 0.727 45.867 45.100 0.066 0.000 0.643 158 G HN 2.165 nan 8.290 nan 0.000 0.522 159 T N -1.018 113.514 114.554 -0.037 0.000 2.698 159 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 159 T C -0.132 174.546 174.700 -0.037 0.000 1.007 159 T CA 0.782 62.786 62.100 -0.160 0.000 0.980 159 T CB 1.475 70.257 68.868 -0.142 0.000 1.036 159 T HN 1.942 nan 8.240 nan 0.000 0.526 160 Y N -3.719 116.563 120.300 -0.030 0.000 2.601 160 Y HA 0.470 5.020 4.550 -0.000 0.000 0.354 160 Y C -2.013 173.895 175.900 0.013 0.000 1.270 160 Y CA -1.824 56.274 58.100 -0.003 0.000 1.386 160 Y CB -0.119 38.350 38.460 0.015 0.000 1.362 160 Y HN 0.548 nan 8.280 nan 0.000 0.504 161 V N 3.969 124.017 119.914 0.223 0.000 2.417 161 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 161 V C -0.255 175.952 176.094 0.187 0.000 1.024 161 V CA -0.651 61.741 62.300 0.154 0.000 0.861 161 V CB 1.571 33.443 31.823 0.082 0.000 0.985 161 V HN 0.850 nan 8.190 nan 0.000 0.436 162 Q N 4.004 123.911 119.800 0.178 0.000 2.243 162 Q HA 0.438 4.778 4.340 -0.000 0.000 0.252 162 Q C -0.763 175.287 176.000 0.084 0.000 0.909 162 Q CA -0.659 55.219 55.803 0.125 0.000 0.922 162 Q CB 1.240 30.050 28.738 0.120 0.000 1.215 162 Q HN 0.632 nan 8.270 nan 0.000 0.427 163 I N 5.337 125.947 120.570 0.067 0.000 2.396 163 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 163 I C 0.805 176.951 176.117 0.048 0.000 1.056 163 I CA 0.115 61.448 61.300 0.055 0.000 1.365 163 I CB 0.967 38.996 38.000 0.047 0.000 1.407 163 I HN 0.614 nan 8.210 nan 0.000 0.509 164 V N 4.373 124.315 119.914 0.048 0.000 3.379 164 V HA 0.424 4.544 4.120 -0.000 0.000 0.249 164 V C 0.669 176.786 176.094 0.039 0.000 1.184 164 V CA 0.275 62.600 62.300 0.042 0.000 1.106 164 V CB 0.131 31.979 31.823 0.042 0.000 0.826 164 V HN 0.844 nan 8.190 nan 0.000 0.465 165 A N 1.269 124.115 122.820 0.043 0.000 2.582 165 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 165 A C -0.189 177.426 177.584 0.052 0.000 1.059 165 A CA -0.373 51.689 52.037 0.043 0.000 0.705 165 A CB 1.166 20.191 19.000 0.042 0.000 1.279 165 A HN 0.373 nan 8.150 nan 0.000 0.404 166 R N 1.579 122.108 120.500 0.049 0.000 2.668 166 R HA 0.231 4.571 4.340 -0.000 0.000 0.435 166 R C -0.432 175.901 176.300 0.055 0.000 1.059 166 R CA 0.062 56.196 56.100 0.056 0.000 1.073 166 R CB 0.064 30.390 30.300 0.043 0.000 1.401 166 R HN 0.758 nan 8.270 nan 0.000 0.590 167 D N 0.688 121.122 120.400 0.056 0.000 2.346 167 D HA 0.206 4.846 4.640 -0.000 0.000 0.236 167 D C 0.762 177.109 176.300 0.079 0.000 1.259 167 D CA 1.248 55.282 54.000 0.056 0.000 0.898 167 D CB 0.264 41.094 40.800 0.050 0.000 1.178 167 D HN 0.347 nan 8.370 nan 0.000 0.457 168 G N -0.286 108.558 108.800 0.074 0.000 2.633 168 G HA2 0.033 3.993 3.960 -0.000 0.000 0.263 168 G HA3 0.033 3.993 3.960 -0.000 0.000 0.263 168 G C 0.427 175.368 174.900 0.068 0.000 1.310 168 G CA 1.113 46.271 45.100 0.096 0.000 0.914 168 G HN 1.347 nan 8.290 nan 0.000 0.569 169 A N -0.743 122.104 122.820 0.045 0.000 2.507 169 A HA 0.669 4.989 4.320 -0.000 0.000 0.270 169 A C 0.159 177.617 177.584 -0.210 0.000 1.318 169 A CA 0.352 52.336 52.037 -0.088 0.000 0.924 169 A CB 0.005 18.914 19.000 -0.151 0.000 1.061 169 A HN 0.690 nan 8.150 nan 0.000 0.516 170 Y N -1.612 118.712 120.300 0.041 0.000 2.562 170 Y HA 0.535 5.084 4.550 -0.000 0.000 0.343 170 Y C 0.012 175.935 175.900 0.038 0.000 1.025 170 Y CA -1.013 57.115 58.100 0.047 0.000 1.082 170 Y CB 2.212 40.720 38.460 0.079 0.000 1.264 170 Y HN -0.028 nan 8.280 nan 0.000 0.478 171 V N 0.246 120.290 119.914 0.218 0.000 2.667 171 V HA 0.534 4.653 4.120 -0.000 0.000 0.308 171 V C -0.143 176.027 176.094 0.127 0.000 1.048 171 V CA -0.980 61.399 62.300 0.132 0.000 0.928 171 V CB 1.536 33.411 31.823 0.087 0.000 1.004 171 V HN 0.792 nan 8.190 nan 0.000 0.444 172 T N 3.823 118.432 114.554 0.091 0.000 2.829 172 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 172 T C -1.023 173.713 174.700 0.060 0.000 0.990 172 T CA -0.349 61.794 62.100 0.072 0.000 1.028 172 T CB 0.802 69.704 68.868 0.057 0.000 0.951 172 T HN 0.359 nan 8.240 nan 0.000 0.460 173 L N 3.980 125.234 121.223 0.053 0.000 2.346 173 L HA 0.594 4.933 4.340 -0.000 0.000 0.274 173 L C 0.182 177.077 176.870 0.042 0.000 1.007 173 L CA -0.694 54.175 54.840 0.049 0.000 0.818 173 L CB 1.853 43.938 42.059 0.043 0.000 1.284 173 L HN 0.792 nan 8.230 nan 0.000 0.424 174 R N 3.185 123.714 120.500 0.048 0.000 2.369 174 R HA 0.484 4.824 4.340 -0.000 0.000 0.310 174 R C -0.746 175.572 176.300 0.031 0.000 1.141 174 R CA -0.645 55.480 56.100 0.042 0.000 1.116 174 R CB 0.152 30.484 30.300 0.054 0.000 1.135 174 R HN 0.400 nan 8.270 nan 0.000 0.529 175 L N 3.086 124.314 121.223 0.008 0.000 2.472 175 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 175 L C 1.847 178.680 176.870 -0.061 0.000 1.254 175 L CA 0.514 55.340 54.840 -0.023 0.000 0.823 175 L CB 0.348 42.394 42.059 -0.023 0.000 1.096 175 L HN 0.621 nan 8.230 nan 0.000 0.521 176 R N 0.224 120.652 120.500 -0.121 0.000 2.115 176 R HA -0.124 4.215 4.340 -0.000 0.000 0.230 176 R C 2.162 178.396 176.300 -0.110 0.000 1.111 176 R CA 1.474 57.460 56.100 -0.191 0.000 0.976 176 R CB -0.229 29.919 30.300 -0.252 0.000 0.870 176 R HN 0.866 nan 8.270 nan 0.000 0.445 177 S N -1.671 113.986 115.700 -0.073 0.000 2.419 177 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 177 S C 1.628 176.210 174.600 -0.030 0.000 1.019 177 S CA 1.089 59.262 58.200 -0.045 0.000 0.982 177 S CB -0.168 63.013 63.200 -0.032 0.000 0.789 177 S HN 0.599 nan 8.310 nan 0.000 0.490 178 G N 0.711 109.495 108.800 -0.026 0.000 2.238 178 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 178 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 178 G C -0.109 174.791 174.900 -0.000 0.000 0.996 178 G CA 0.115 45.210 45.100 -0.009 0.000 0.632 178 G HN 0.784 nan 8.290 nan 0.000 0.503 179 E N 1.261 121.460 120.200 -0.003 0.000 2.413 179 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 179 E C 0.553 177.160 176.600 0.012 0.000 1.015 179 E CA -0.036 56.367 56.400 0.005 0.000 0.916 179 E CB 0.169 29.871 29.700 0.003 0.000 0.947 179 E HN 0.251 nan 8.360 nan 0.000 0.440 180 M N 4.661 124.271 119.600 0.017 0.000 2.205 180 M HA 0.356 4.836 4.480 -0.000 0.000 0.344 180 M C -0.257 176.061 176.300 0.030 0.000 1.085 180 M CA -0.360 54.954 55.300 0.024 0.000 1.001 180 M CB 1.351 33.965 32.600 0.024 0.000 1.626 180 M HN 0.523 nan 8.290 nan 0.000 0.442 181 R N 2.580 123.103 120.500 0.038 0.000 2.533 181 R HA 0.395 4.735 4.340 -0.000 0.000 0.288 181 R C -1.114 175.223 176.300 0.062 0.000 1.039 181 R CA -0.586 55.545 56.100 0.052 0.000 0.909 181 R CB 2.309 32.637 30.300 0.045 0.000 1.195 181 R HN 0.722 nan 8.270 nan 0.000 0.438 182 K N 2.128 122.577 120.400 0.082 0.000 2.258 182 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 182 K C -0.592 176.063 176.600 0.092 0.000 1.007 182 K CA -0.288 56.055 56.287 0.093 0.000 0.941 182 K CB 1.303 33.827 32.500 0.040 0.000 0.966 182 K HN 0.294 nan 8.250 nan 0.000 0.480 183 V N 0.908 120.931 119.914 0.182 0.000 3.204 183 V HA 0.035 4.155 4.120 -0.000 0.000 0.298 183 V C 0.637 176.963 176.094 0.386 0.000 1.328 183 V CA -0.817 61.579 62.300 0.160 0.000 1.035 183 V CB 1.826 33.671 31.823 0.036 0.000 1.095 183 V HN 0.847 nan 8.190 nan 0.000 0.442 184 E N 0.953 121.277 120.200 0.206 0.000 2.463 184 E HA -0.046 4.304 4.350 -0.000 0.000 0.201 184 E C 1.591 178.088 176.600 -0.172 0.000 1.045 184 E CA 1.137 57.483 56.400 -0.091 0.000 0.872 184 E CB 0.038 29.679 29.700 -0.099 0.000 0.797 184 E HN 1.037 nan 8.360 nan 0.000 0.538 185 A N 0.949 123.747 122.820 -0.036 0.000 2.624 185 A HA -0.284 4.036 4.320 -0.000 0.000 0.235 185 A C 1.110 178.667 177.584 -0.045 0.000 0.588 185 A CA 1.797 53.812 52.037 -0.036 0.000 1.172 185 A CB -1.833 17.132 19.000 -0.058 0.000 1.370 185 A HN 0.412 nan 8.150 nan 0.000 0.695 186 D N -0.125 120.230 120.400 -0.075 0.000 2.358 186 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 186 D C 0.240 176.521 176.300 -0.031 0.000 1.094 186 D CA 0.796 54.765 54.000 -0.051 0.000 0.907 186 D CB -0.735 40.027 40.800 -0.063 0.000 0.893 186 D HN 0.573 nan 8.370 nan 0.000 0.528 187 C N 2.825 122.110 119.300 -0.024 0.000 2.464 187 C HA 0.182 4.642 4.460 -0.000 0.000 0.370 187 C C 1.137 176.130 174.990 0.006 0.000 1.267 187 C CA -0.968 58.044 59.018 -0.010 0.000 1.781 187 C CB -0.087 27.648 27.740 -0.007 0.000 2.431 187 C HN 0.171 nan 8.230 nan 0.000 0.556 188 R N 2.228 122.736 120.500 0.013 0.000 2.905 188 R HA 0.481 4.821 4.340 -0.000 0.000 0.273 188 R C -0.013 176.310 176.300 0.037 0.000 1.033 188 R CA 0.313 56.428 56.100 0.025 0.000 1.182 188 R CB 0.111 30.431 30.300 0.033 0.000 1.097 188 R HN 0.888 nan 8.270 nan 0.000 0.504 189 A N 0.493 123.340 122.820 0.045 0.000 2.590 189 A HA 0.276 4.596 4.320 -0.000 0.000 0.309 189 A C -0.755 176.861 177.584 0.053 0.000 1.039 189 A CA -0.693 51.381 52.037 0.061 0.000 0.824 189 A CB 1.106 20.140 19.000 0.056 0.000 1.247 189 A HN 0.503 nan 8.150 nan 0.000 0.394 190 T N 3.299 117.895 114.554 0.071 0.000 2.913 190 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 190 T C 0.222 174.901 174.700 -0.035 0.000 1.008 190 T CA -0.375 61.722 62.100 -0.005 0.000 1.067 190 T CB 0.446 69.279 68.868 -0.058 0.000 0.996 190 T HN 0.471 nan 8.240 nan 0.000 0.513 191 L N 2.840 123.999 121.223 -0.105 0.000 2.331 191 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 191 L C 1.031 177.818 176.870 -0.137 0.000 1.106 191 L CA 0.630 55.426 54.840 -0.072 0.000 0.824 191 L CB 0.094 42.118 42.059 -0.058 0.000 1.142 191 L HN 1.032 nan 8.230 nan 0.000 0.443 192 G N 3.705 112.523 108.800 0.029 0.000 2.392 192 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.677 192 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.677 192 G C -0.990 174.142 174.900 0.387 0.000 1.334 192 G CA -0.946 44.225 45.100 0.120 0.000 0.961 192 G HN 0.550 nan 8.290 nan 0.000 0.616 193 E N -0.453 119.891 120.200 0.239 0.000 2.289 193 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 193 E C 0.867 177.545 176.600 0.131 0.000 1.032 193 E CA -0.543 55.971 56.400 0.190 0.000 0.854 193 E CB 2.421 32.170 29.700 0.082 0.000 1.046 193 E HN 0.812 nan 8.360 nan 0.000 0.409 194 V N 3.214 122.932 119.914 -0.327 0.000 3.061 194 V HA 0.101 4.221 4.120 -0.000 0.000 0.306 194 V C 0.750 176.790 176.094 -0.090 0.000 1.118 194 V CA 0.664 62.619 62.300 -0.574 0.000 1.231 194 V CB 0.688 32.228 31.823 -0.471 0.000 0.956 194 V HN 0.774 nan 8.190 nan 0.000 0.499 195 G N 3.780 112.569 108.800 -0.019 0.000 2.621 195 G HA2 0.335 4.295 3.960 -0.000 0.000 0.271 195 G HA3 0.335 4.295 3.960 -0.000 0.000 0.271 195 G C 0.450 175.356 174.900 0.011 0.000 1.236 195 G CA 0.551 45.670 45.100 0.032 0.000 0.958 195 G HN 1.472 nan 8.290 nan 0.000 0.512 196 N N -1.724 116.993 118.700 0.029 0.000 3.859 196 N HA -0.320 4.420 4.740 -0.000 0.000 0.239 196 N C 1.599 177.145 175.510 0.060 0.000 0.310 196 N CA 2.586 55.656 53.050 0.035 0.000 2.855 196 N CB -1.344 37.145 38.487 0.002 0.000 1.509 196 N HN 2.087 nan 8.380 nan 0.000 0.296 197 A N -0.113 122.752 122.820 0.075 0.000 4.219 197 A HA -0.309 4.011 4.320 -0.000 0.000 0.252 197 A C 1.255 178.899 177.584 0.100 0.000 0.737 197 A CA 2.483 54.576 52.037 0.092 0.000 1.245 197 A CB -2.326 16.722 19.000 0.080 0.000 1.105 197 A HN 0.780 nan 8.150 nan 0.000 0.713 198 E N -1.457 118.800 120.200 0.094 0.000 2.338 198 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 198 E C 1.481 178.144 176.600 0.104 0.000 1.007 198 E CA 0.758 57.208 56.400 0.082 0.000 0.849 198 E CB -0.223 29.520 29.700 0.072 0.000 0.774 198 E HN 0.879 nan 8.360 nan 0.000 0.506 199 H N 1.263 120.348 119.070 0.025 0.000 2.292 199 H HA -0.242 4.314 4.556 -0.000 0.000 0.292 199 H C 2.002 177.343 175.328 0.022 0.000 1.100 199 H CA 2.276 58.338 56.048 0.023 0.000 1.238 199 H CB -0.269 29.500 29.762 0.011 0.000 1.355 199 H HN 0.120 nan 8.280 nan 0.000 0.484 200 M N -0.771 118.827 119.600 -0.005 0.000 2.252 200 M HA -0.182 4.298 4.480 -0.000 0.000 0.257 200 M C 0.654 176.904 176.300 -0.083 0.000 1.077 200 M CA 1.492 56.750 55.300 -0.070 0.000 1.066 200 M CB 0.059 32.663 32.600 0.007 0.000 1.380 200 M HN 0.265 nan 8.290 nan 0.000 0.412 201 L N 0.229 121.424 121.223 -0.046 0.000 2.611 201 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 201 L C 0.764 177.615 176.870 -0.031 0.000 1.137 201 L CA 0.389 55.214 54.840 -0.026 0.000 0.901 201 L CB -0.920 41.141 42.059 0.004 0.000 1.098 201 L HN 0.286 nan 8.230 nan 0.000 0.456 202 R N -1.660 118.801 120.500 -0.065 0.000 2.637 202 R HA 0.315 4.654 4.340 -0.000 0.000 0.269 202 R C 0.761 177.037 176.300 -0.039 0.000 1.089 202 R CA -0.127 55.950 56.100 -0.039 0.000 1.177 202 R CB 0.294 30.567 30.300 -0.045 0.000 1.091 202 R HN -0.158 nan 8.270 nan 0.000 0.540 203 V N 0.336 120.244 119.914 -0.010 0.000 3.473 203 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 203 V C 0.786 176.874 176.094 -0.010 0.000 1.340 203 V CA 0.620 62.914 62.300 -0.010 0.000 1.103 203 V CB -0.553 31.278 31.823 0.014 0.000 0.881 203 V HN 0.803 nan 8.190 nan 0.000 0.451 204 L N 0.116 121.344 121.223 0.007 0.000 3.542 204 L HA -0.275 4.065 4.340 -0.000 0.000 0.060 204 L C 1.674 178.542 176.870 -0.004 0.000 4.389 204 L CA 2.567 57.405 54.840 -0.002 0.000 0.557 204 L CB -1.963 40.073 42.059 -0.038 0.000 3.528 204 L HN 0.680 nan 8.230 nan 0.000 0.847 205 G N -0.828 107.967 108.800 -0.008 0.000 2.254 205 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 205 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 205 G C 0.171 175.072 174.900 0.001 0.000 1.003 205 G CA 1.120 46.237 45.100 0.028 0.000 0.622 205 G HN 0.918 nan 8.290 nan 0.000 0.507 206 K N -1.573 118.787 120.400 -0.067 0.000 2.578 206 K HA 0.835 5.155 4.320 -0.000 0.000 0.287 206 K C 1.088 177.590 176.600 -0.164 0.000 1.010 206 K CA -0.040 56.188 56.287 -0.098 0.000 0.889 206 K CB 0.889 33.324 32.500 -0.108 0.000 1.514 206 K HN 0.828 nan 8.250 nan 0.000 0.424 207 A N 0.971 123.700 122.820 -0.151 0.000 1.877 207 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 207 A C 2.083 179.507 177.584 -0.268 0.000 1.186 207 A CA 2.142 54.081 52.037 -0.163 0.000 0.620 207 A CB -1.590 17.344 19.000 -0.110 0.000 0.822 207 A HN 0.907 nan 8.150 nan 0.000 0.443 208 G N -0.370 108.223 108.800 -0.346 0.000 2.475 208 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.220 208 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.220 208 G C 1.708 175.972 174.900 -1.059 0.000 1.125 208 G CA 1.711 46.492 45.100 -0.533 0.000 0.755 208 G HN 0.832 nan 8.290 nan 0.000 0.565 209 A N 1.442 123.616 122.820 -1.075 0.000 1.849 209 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 209 A C 2.894 180.102 177.584 -0.626 0.000 1.202 209 A CA 2.866 54.238 52.037 -1.110 0.000 0.629 209 A CB -1.154 17.586 19.000 -0.434 0.000 0.834 209 A HN 0.999 nan 8.150 nan 0.000 0.447 210 A N -1.264 121.364 122.820 -0.319 0.000 1.940 210 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 210 A C 2.192 179.717 177.584 -0.099 0.000 1.176 210 A CA 1.852 53.807 52.037 -0.137 0.000 0.631 210 A CB -0.485 18.456 19.000 -0.098 0.000 0.814 210 A HN 0.373 nan 8.150 nan 0.000 0.446 211 R N -0.499 119.898 120.500 -0.172 0.000 2.080 211 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 211 R C 1.465 177.818 176.300 0.089 0.000 1.137 211 R CA 1.470 57.539 56.100 -0.052 0.000 0.943 211 R CB -1.138 29.116 30.300 -0.077 0.000 0.846 211 R HN 0.938 nan 8.270 nan 0.000 0.431 212 W N -0.053 121.283 121.300 0.060 0.000 3.285 212 W HA 0.375 5.035 4.660 0.000 0.000 0.426 212 W C 0.342 176.920 176.519 0.098 0.000 0.957 212 W CA -0.954 56.439 57.345 0.080 0.000 1.932 212 W CB -0.622 28.889 29.460 0.086 0.000 0.961 212 W HN -0.065 nan 8.180 nan 0.000 0.832 213 R N 0.043 120.738 120.500 0.326 0.000 2.519 213 R HA 0.285 4.625 4.340 -0.000 0.000 0.375 213 R C 1.352 177.754 176.300 0.170 0.000 0.926 213 R CA 0.472 56.728 56.100 0.258 0.000 1.166 213 R CB 0.433 30.860 30.300 0.212 0.000 1.626 213 R HN 0.227 nan 8.270 nan 0.000 0.529 214 G N 0.798 109.690 108.800 0.155 0.000 2.132 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 214 G C -0.353 174.606 174.900 0.098 0.000 1.000 214 G CA 0.218 45.389 45.100 0.119 0.000 0.693 214 G HN 0.116 nan 8.290 nan 0.000 0.515 215 V N 1.469 121.432 119.914 0.082 0.000 2.304 215 V HA 0.516 4.636 4.120 -0.000 0.000 0.278 215 V C 0.731 176.860 176.094 0.057 0.000 1.018 215 V CA -1.393 60.948 62.300 0.068 0.000 0.814 215 V CB 1.001 32.846 31.823 0.036 0.000 1.021 215 V HN 0.364 nan 8.190 nan 0.000 0.440 216 R N 4.655 125.211 120.500 0.092 0.000 2.582 216 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 216 R C -2.410 173.950 176.300 0.100 0.000 1.078 216 R CA -1.673 54.481 56.100 0.090 0.000 1.127 216 R CB 0.555 30.918 30.300 0.105 0.000 1.038 216 R HN 0.400 nan 8.270 nan 0.000 0.500 217 P HA -0.004 nan 4.420 nan 0.000 0.266 217 P C -0.561 176.793 177.300 0.091 0.000 1.195 217 P CA 0.168 63.288 63.100 0.034 0.000 0.768 217 P CB 0.387 32.100 31.700 0.023 0.000 0.838 218 T N 2.174 116.704 114.554 -0.039 0.000 2.767 218 T HA 0.276 4.626 4.350 -0.000 0.000 0.288 218 T C 0.159 174.879 174.700 0.034 0.000 0.963 218 T CA -0.389 61.687 62.100 -0.041 0.000 1.019 218 T CB 0.742 69.427 68.868 -0.304 0.000 0.923 218 T HN 0.089 nan 8.240 nan 0.000 0.468 219 V N 5.110 125.081 119.914 0.095 0.000 2.370 219 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 219 V C 0.547 176.637 176.094 -0.006 0.000 1.029 219 V CA -0.899 61.418 62.300 0.029 0.000 0.870 219 V CB 0.991 32.825 31.823 0.019 0.000 0.984 219 V HN 0.764 nan 8.190 nan 0.000 0.451 220 R N 3.406 123.891 120.500 -0.025 0.000 2.570 220 R HA 0.187 4.526 4.340 -0.000 0.000 0.277 220 R C 1.623 177.849 176.300 -0.123 0.000 1.039 220 R CA 0.608 56.681 56.100 -0.045 0.000 1.065 220 R CB 0.262 30.554 30.300 -0.013 0.000 0.964 220 R HN 0.896 nan 8.270 nan 0.000 0.428 221 G N 0.754 109.388 108.800 -0.276 0.000 2.469 221 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 221 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 221 G C 1.316 176.114 174.900 -0.171 0.000 1.136 221 G CA 1.362 46.059 45.100 -0.671 0.000 0.759 221 G HN 0.622 nan 8.290 nan 0.000 0.562 222 T N 0.670 115.257 114.554 0.055 0.000 2.962 222 T HA 0.175 4.525 4.350 -0.000 0.000 0.270 222 T C 2.470 177.197 174.700 0.046 0.000 1.088 222 T CA 1.584 63.760 62.100 0.127 0.000 1.127 222 T CB -0.327 68.673 68.868 0.221 0.000 0.883 222 T HN 0.313 nan 8.240 nan 0.000 0.493 223 A N 0.528 123.350 122.820 0.004 0.000 2.167 223 A HA 0.345 4.665 4.320 -0.000 0.000 0.214 223 A C 1.143 178.719 177.584 -0.013 0.000 1.151 223 A CA 0.350 52.384 52.037 -0.005 0.000 0.735 223 A CB -0.322 18.671 19.000 -0.012 0.000 0.802 223 A HN 0.555 nan 8.150 nan 0.000 0.467 224 M N -0.612 118.972 119.600 -0.026 0.000 2.527 224 M HA 0.288 4.768 4.480 -0.000 0.000 0.283 224 M C -0.661 175.638 176.300 -0.002 0.000 1.188 224 M CA -0.687 54.601 55.300 -0.021 0.000 0.941 224 M CB 0.352 32.930 32.600 -0.037 0.000 1.498 224 M HN 0.121 nan 8.290 nan 0.000 0.510 225 N N 0.140 118.839 118.700 -0.002 0.000 2.492 225 N HA 0.291 5.031 4.740 -0.000 0.000 0.289 225 N C -2.202 173.311 175.510 0.005 0.000 1.133 225 N CA -1.279 51.772 53.050 0.001 0.000 0.961 225 N CB 0.346 38.830 38.487 -0.004 0.000 1.186 225 N HN 0.256 nan 8.380 nan 0.000 0.493 226 P HA -0.275 nan 4.420 nan 0.000 0.222 226 P C 1.370 178.663 177.300 -0.012 0.000 1.155 226 P CA 1.150 64.250 63.100 0.001 0.000 0.890 226 P CB 0.129 31.826 31.700 -0.006 0.000 0.790 227 V N -2.929 116.976 119.914 -0.016 0.000 3.041 227 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 227 V C 1.545 177.615 176.094 -0.039 0.000 1.105 227 V CA 1.927 64.212 62.300 -0.026 0.000 1.125 227 V CB -0.810 31.000 31.823 -0.021 0.000 0.730 227 V HN -0.025 nan 8.190 nan 0.000 0.479 228 D N -0.651 119.730 120.400 -0.032 0.000 2.320 228 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 228 D C 0.645 176.907 176.300 -0.063 0.000 0.978 228 D CA 1.134 55.106 54.000 -0.046 0.000 0.905 228 D CB 0.089 40.873 40.800 -0.027 0.000 1.051 228 D HN 0.647 nan 8.370 nan 0.000 0.471 229 H N -0.523 118.451 119.070 -0.160 0.000 2.806 229 H HA 0.212 4.768 4.556 -0.000 0.000 0.367 229 H C -2.268 172.948 175.328 -0.187 0.000 1.136 229 H CA -1.749 54.161 56.048 -0.230 0.000 1.178 229 H CB 2.542 32.160 29.762 -0.240 0.000 1.718 229 H HN -0.300 nan 8.280 nan 0.000 0.540 230 P HA -0.105 nan 4.420 nan 0.000 0.223 230 P C -0.210 177.156 177.300 0.110 0.000 1.140 230 P CA 1.407 64.408 63.100 -0.165 0.000 0.783 230 P CB 0.045 31.552 31.700 -0.321 0.000 0.759 231 H N -2.144 117.094 119.070 0.280 0.000 3.047 231 H HA 0.548 5.104 4.556 -0.000 0.000 0.253 231 H C 0.544 175.861 175.328 -0.019 0.000 1.587 231 H CA -0.933 55.120 56.048 0.009 0.000 1.652 231 H CB 0.293 30.041 29.762 -0.024 0.000 1.618 231 H HN -0.051 nan 8.280 nan 0.000 0.956 232 G N -1.068 107.787 108.800 0.092 0.000 2.850 232 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 232 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 232 G C 0.041 174.950 174.900 0.014 0.000 1.164 232 G CA -0.200 44.927 45.100 0.045 0.000 0.826 232 G HN 1.255 nan 8.290 nan 0.000 0.586 233 G N -0.316 108.491 108.800 0.012 0.000 2.331 233 G HA2 0.615 4.575 3.960 -0.000 0.000 0.402 233 G HA3 0.615 4.575 3.960 -0.000 0.000 0.402 233 G C 1.183 176.086 174.900 0.005 0.000 1.275 233 G CA 1.137 46.239 45.100 0.004 0.000 1.003 233 G HN 3.038 nan 8.290 nan 0.000 0.500 234 G N -1.083 107.718 108.800 0.002 0.000 2.138 234 G HA2 0.284 4.244 3.960 -0.000 0.000 0.193 234 G HA3 0.284 4.244 3.960 -0.000 0.000 0.193 234 G C 0.700 175.604 174.900 0.006 0.000 0.998 234 G CA 1.443 46.545 45.100 0.004 0.000 0.668 234 G HN 2.417 nan 8.290 nan 0.000 0.516 235 E N -2.327 117.876 120.200 0.005 0.000 4.934 235 E HA -0.152 4.198 4.350 -0.000 0.000 0.166 235 E C 1.118 177.721 176.600 0.006 0.000 1.091 235 E CA 3.280 59.682 56.400 0.004 0.000 2.341 235 E CB -1.508 28.194 29.700 0.003 0.000 1.744 235 E HN 2.221 nan 8.360 nan 0.000 0.492 236 G N -1.559 107.246 108.800 0.009 0.000 1.980 236 G HA2 0.525 4.485 3.960 -0.000 0.000 0.298 236 G HA3 0.525 4.485 3.960 -0.000 0.000 0.298 236 G C -0.059 174.850 174.900 0.015 0.000 1.505 236 G CA 0.087 45.192 45.100 0.009 0.000 1.158 236 G HN 0.216 nan 8.290 nan 0.000 0.557 237 R N 0.633 121.145 120.500 0.020 0.000 3.491 237 R HA -0.252 4.088 4.340 -0.000 0.000 0.157 237 R C 1.007 177.341 176.300 0.056 0.000 0.742 237 R CA 1.470 57.589 56.100 0.032 0.000 1.221 237 R CB -1.822 28.489 30.300 0.019 0.000 0.800 237 R HN 1.182 nan 8.270 nan 0.000 0.628 238 N N -1.311 117.422 118.700 0.054 0.000 6.746 238 N HA -0.202 4.538 4.740 -0.000 0.000 0.415 238 N C 0.313 175.928 175.510 0.176 0.000 0.941 238 N CA 1.703 54.798 53.050 0.075 0.000 1.510 238 N CB -0.963 37.548 38.487 0.040 0.000 0.796 238 N HN 0.548 nan 8.380 nan 0.000 0.371 239 F N -2.062 117.853 119.950 -0.058 0.000 1.811 239 F HA 0.270 4.797 4.527 -0.000 0.000 0.239 239 F C 1.368 177.114 175.800 -0.090 0.000 1.269 239 F CA 1.279 59.222 58.000 -0.096 0.000 1.239 239 F CB -0.620 38.302 39.000 -0.131 0.000 2.058 239 F HN 0.878 nan 8.300 nan 0.000 0.113 240 G N 3.599 112.456 108.800 0.096 0.000 2.280 240 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.282 240 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.282 240 G C 0.228 175.035 174.900 -0.155 0.000 1.000 240 G CA 0.998 46.087 45.100 -0.020 0.000 0.751 240 G HN 0.333 nan 8.290 nan 0.000 0.515 241 K N -0.384 119.762 120.400 -0.423 0.000 2.179 241 K HA 0.386 4.706 4.320 -0.000 0.000 0.238 241 K C 0.046 176.511 176.600 -0.225 0.000 1.033 241 K CA -0.606 55.426 56.287 -0.425 0.000 0.926 241 K CB 0.440 32.394 32.500 -0.909 0.000 1.151 241 K HN 0.342 nan 8.250 nan 0.000 0.492 242 H N 1.618 120.674 119.070 -0.024 0.000 2.643 242 H HA 0.207 4.763 4.556 -0.000 0.000 0.259 242 H C -2.122 173.305 175.328 0.165 0.000 1.298 242 H CA -1.796 54.300 56.048 0.080 0.000 1.301 242 H CB 0.328 30.124 29.762 0.056 0.000 1.422 242 H HN 0.131 nan 8.280 nan 0.000 0.521 243 P HA -0.187 nan 4.420 nan 0.000 0.252 243 P C -0.152 177.368 177.300 0.366 0.000 1.126 243 P CA 0.732 64.086 63.100 0.423 0.000 0.777 243 P CB 0.244 32.119 31.700 0.293 0.000 0.711 244 V N 0.427 120.596 119.914 0.426 0.000 3.156 244 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 244 V C 0.053 176.219 176.094 0.121 0.000 1.234 244 V CA -0.826 61.597 62.300 0.205 0.000 1.065 244 V CB 1.731 33.621 31.823 0.113 0.000 1.088 244 V HN 0.454 nan 8.190 nan 0.000 0.451 245 T N -1.850 112.764 114.554 0.099 0.000 2.918 245 T HA 0.508 4.857 4.350 -0.000 0.000 0.283 245 T C -1.536 173.061 174.700 -0.172 0.000 1.001 245 T CA -1.577 60.610 62.100 0.145 0.000 1.041 245 T CB 1.272 70.379 68.868 0.399 0.000 1.028 245 T HN 0.671 nan 8.240 nan 0.000 0.511 246 P HA -0.094 nan 4.420 nan 0.000 0.221 246 P C 0.344 177.123 177.300 -0.869 0.000 1.141 246 P CA 1.239 63.639 63.100 -1.167 0.000 0.794 246 P CB -0.006 30.988 31.700 -1.175 0.000 0.764 247 W N -0.288 120.886 121.300 -0.210 0.000 2.824 247 W HA 0.398 5.057 4.660 -0.000 0.000 0.435 247 W C 0.974 177.419 176.519 -0.123 0.000 0.765 247 W CA -0.184 57.079 57.345 -0.136 0.000 2.346 247 W CB -0.653 28.759 29.460 -0.081 0.000 1.275 247 W HN 0.117 nan 8.180 nan 0.000 0.831 248 G N 1.091 109.880 108.800 -0.018 0.000 2.243 248 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.276 248 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.276 248 G C 0.233 175.163 174.900 0.049 0.000 0.997 248 G CA 0.461 45.553 45.100 -0.013 0.000 0.693 248 G HN 0.145 nan 8.290 nan 0.000 0.529 249 V N 3.053 123.031 119.914 0.106 0.000 2.508 249 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 249 V C 0.957 177.107 176.094 0.092 0.000 1.041 249 V CA -0.463 61.892 62.300 0.093 0.000 1.016 249 V CB 1.373 33.256 31.823 0.100 0.000 0.984 249 V HN 0.578 nan 8.190 nan 0.000 0.478 250 Q N 3.939 123.784 119.800 0.074 0.000 2.394 250 Q HA 0.395 4.734 4.340 -0.000 0.000 0.248 250 Q C -0.092 175.966 176.000 0.097 0.000 0.992 250 Q CA -0.214 55.643 55.803 0.090 0.000 0.888 250 Q CB 0.602 29.383 28.738 0.072 0.000 1.257 250 Q HN 0.710 nan 8.270 nan 0.000 0.462 251 T N -0.428 114.197 114.554 0.119 0.000 2.573 251 T HA 0.382 4.732 4.350 -0.000 0.000 0.259 251 T C -0.626 174.135 174.700 0.101 0.000 0.886 251 T CA -0.952 61.216 62.100 0.114 0.000 1.110 251 T CB 0.301 69.257 68.868 0.147 0.000 1.421 251 T HN 0.588 nan 8.240 nan 0.000 0.523 252 K N 1.137 121.593 120.400 0.093 0.000 4.007 252 K HA 0.014 4.333 4.320 -0.000 0.000 0.279 252 K C 0.153 176.788 176.600 0.058 0.000 0.919 252 K CA 1.054 57.385 56.287 0.074 0.000 0.800 252 K CB -1.741 30.808 32.500 0.081 0.000 1.572 252 K HN 1.549 nan 8.250 nan 0.000 0.443 253 G N 1.237 110.066 108.800 0.048 0.000 2.846 253 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.254 253 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.254 253 G C 0.122 175.044 174.900 0.037 0.000 1.017 253 G CA 0.031 45.153 45.100 0.037 0.000 1.188 253 G HN 0.366 nan 8.290 nan 0.000 0.518 254 K N 0.256 120.675 120.400 0.032 0.000 2.589 254 K HA 0.163 4.483 4.320 -0.000 0.000 0.218 254 K C 1.728 178.338 176.600 0.017 0.000 1.468 254 K CA 0.590 56.893 56.287 0.026 0.000 1.002 254 K CB 0.241 32.761 32.500 0.032 0.000 1.200 254 K HN 0.617 nan 8.250 nan 0.000 0.614 255 K N -0.813 119.596 120.400 0.015 0.000 5.642 255 K HA -0.308 4.012 4.320 -0.000 0.000 0.459 255 K C 0.774 177.376 176.600 0.003 0.000 0.362 255 K CA 2.480 58.772 56.287 0.008 0.000 1.950 255 K CB -1.726 30.778 32.500 0.006 0.000 0.644 255 K HN 0.355 nan 8.250 nan 0.000 0.651 256 T N -1.235 113.320 114.554 0.001 0.000 12.001 256 T HA -0.366 3.984 4.350 -0.000 0.000 0.418 256 T C 0.368 175.061 174.700 -0.010 0.000 1.451 256 T CA 2.007 64.103 62.100 -0.007 0.000 2.406 256 T CB -1.391 67.471 68.868 -0.011 0.000 2.860 256 T HN 0.468 nan 8.240 nan 0.000 0.883 257 R N 2.772 123.268 120.500 -0.007 0.000 2.652 257 R HA 0.147 4.486 4.340 -0.000 0.000 0.266 257 R C -0.318 175.977 176.300 -0.008 0.000 0.866 257 R CA 1.555 57.651 56.100 -0.006 0.000 1.107 257 R CB -0.793 29.506 30.300 -0.003 0.000 0.884 257 R HN 0.745 nan 8.270 nan 0.000 0.421 258 S N 3.386 119.081 115.700 -0.008 0.000 2.417 258 S HA 0.224 4.694 4.470 -0.000 0.000 0.189 258 S C -0.356 174.239 174.600 -0.008 0.000 1.005 258 S CA -0.703 57.491 58.200 -0.010 0.000 1.116 258 S CB 0.260 63.452 63.200 -0.013 0.000 1.343 258 S HN 0.723 nan 8.310 nan 0.000 0.406 259 N N 2.350 121.047 118.700 -0.006 0.000 2.905 259 N HA 0.369 5.109 4.740 -0.000 0.000 0.237 259 N C 0.789 176.294 175.510 -0.008 0.000 1.017 259 N CA 0.827 53.876 53.050 -0.001 0.000 1.127 259 N CB 0.006 38.499 38.487 0.011 0.000 1.608 259 N HN 0.597 nan 8.380 nan 0.000 0.522 260 K N -0.799 119.591 120.400 -0.017 0.000 4.378 260 K HA -0.276 4.044 4.320 -0.000 0.000 0.416 260 K C 1.308 177.886 176.600 -0.036 0.000 0.469 260 K CA 1.704 57.973 56.287 -0.030 0.000 1.807 260 K CB -0.946 31.539 32.500 -0.025 0.000 0.965 260 K HN 0.153 nan 8.250 nan 0.000 0.530 261 R N 1.589 122.079 120.500 -0.015 0.000 2.235 261 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 261 R C 1.381 177.687 176.300 0.011 0.000 1.059 261 R CA 1.996 58.093 56.100 -0.005 0.000 0.997 261 R CB 0.057 30.366 30.300 0.014 0.000 0.884 261 R HN 0.514 nan 8.270 nan 0.000 0.462 262 T N -3.798 110.767 114.554 0.020 0.000 3.275 262 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 262 T C 0.426 175.124 174.700 -0.003 0.000 0.988 262 T CA -0.473 61.680 62.100 0.089 0.000 0.936 262 T CB 0.448 69.432 68.868 0.192 0.000 1.159 262 T HN -0.090 nan 8.240 nan 0.000 0.519 263 D N 2.398 122.753 120.400 -0.076 0.000 2.092 263 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 263 D C 1.940 178.149 176.300 -0.152 0.000 0.994 263 D CA 1.203 55.153 54.000 -0.083 0.000 0.828 263 D CB -0.111 40.642 40.800 -0.078 0.000 0.963 263 D HN 0.438 nan 8.370 nan 0.000 0.450 264 K N 0.031 120.251 120.400 -0.300 0.000 2.005 264 K HA -0.259 4.061 4.320 -0.000 0.000 0.229 264 K C 2.232 178.642 176.600 -0.315 0.000 1.050 264 K CA 1.975 58.018 56.287 -0.407 0.000 0.994 264 K CB -0.742 31.336 32.500 -0.704 0.000 0.736 264 K HN 0.178 nan 8.250 nan 0.000 0.448 265 F N 0.637 120.518 119.950 -0.116 0.000 2.176 265 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 265 F C 1.189 176.944 175.800 -0.075 0.000 1.071 265 F CA -0.027 57.901 58.000 -0.120 0.000 1.289 265 F CB -0.415 38.529 39.000 -0.093 0.000 1.028 265 F HN 0.058 nan 8.300 nan 0.000 0.494 266 I N 0.236 120.859 120.570 0.089 0.000 2.421 266 I HA -0.038 4.132 4.170 -0.000 0.000 0.291 266 I C 0.871 176.994 176.117 0.011 0.000 1.089 266 I CA 0.225 61.554 61.300 0.047 0.000 1.354 266 I CB 0.935 38.953 38.000 0.029 0.000 1.413 266 I HN -0.157 nan 8.210 nan 0.000 0.513 267 V N 6.147 126.072 119.914 0.017 0.000 2.685 267 V HA 0.217 4.337 4.120 -0.000 0.000 0.244 267 V C 0.921 177.017 176.094 0.004 0.000 1.054 267 V CA 0.707 63.010 62.300 0.005 0.000 1.076 267 V CB -0.176 31.655 31.823 0.013 0.000 0.725 267 V HN 0.689 nan 8.190 nan 0.000 0.467 268 R N 0.654 121.159 120.500 0.009 0.000 2.542 268 R HA 0.284 4.624 4.340 -0.000 0.000 0.284 268 R C -1.080 175.224 176.300 0.007 0.000 1.167 268 R CA -0.550 55.554 56.100 0.007 0.000 1.000 268 R CB 1.403 31.708 30.300 0.009 0.000 1.229 268 R HN 0.085 nan 8.270 nan 0.000 0.416 269 R N 2.396 122.898 120.500 0.005 0.000 2.679 269 R HA 0.186 4.526 4.340 -0.000 0.000 0.269 269 R C 0.267 176.569 176.300 0.004 0.000 1.076 269 R CA -0.322 55.781 56.100 0.004 0.000 1.160 269 R CB 0.432 30.734 30.300 0.002 0.000 1.054 269 R HN 0.691 nan 8.270 nan 0.000 0.507 270 R N 0.007 120.508 120.500 0.002 0.000 2.784 270 R HA 0.230 4.570 4.340 -0.000 0.000 0.266 270 R C -0.350 175.951 176.300 0.001 0.000 1.044 270 R CA -0.130 55.970 56.100 0.000 0.000 1.151 270 R CB 0.356 30.653 30.300 -0.004 0.000 1.037 270 R HN 0.365 nan 8.270 nan 0.000 0.478 271 S N 0.000 115.701 115.700 0.001 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.202 58.200 0.003 0.000 1.107 271 S CB 0.000 63.203 63.200 0.004 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517