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 3kcr_1_6 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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 V N 0.386 120.322 119.914 0.038 0.000 2.531 2 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 2 V C -0.900 175.214 176.094 0.033 0.000 1.034 2 V CA -0.494 61.828 62.300 0.036 0.000 0.865 2 V CB 1.538 33.380 31.823 0.032 0.000 0.995 2 V HN 1.007 nan 8.190 nan 0.000 0.424 3 V N 4.276 124.211 119.914 0.035 0.000 2.385 3 V HA 0.429 4.549 4.120 -0.000 0.000 0.277 3 V C -0.074 176.039 176.094 0.031 0.000 1.012 3 V CA -0.826 61.492 62.300 0.029 0.000 0.832 3 V CB 1.270 33.110 31.823 0.027 0.000 1.028 3 V HN 0.861 nan 8.190 nan 0.000 0.436 4 K N 2.966 123.383 120.400 0.028 0.000 2.098 4 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 4 K C -0.089 176.522 176.600 0.018 0.000 0.999 4 K CA -0.450 55.855 56.287 0.029 0.000 0.924 4 K CB 1.249 33.767 32.500 0.031 0.000 1.028 4 K HN 0.880 nan 8.250 nan 0.000 0.466 5 C N 1.783 121.091 119.300 0.014 0.000 2.341 5 C HA 0.497 4.957 4.460 -0.000 0.000 0.338 5 C C -0.347 174.630 174.990 -0.021 0.000 1.257 5 C CA -1.429 57.588 59.018 -0.000 0.000 1.883 5 C CB 0.029 27.770 27.740 0.003 0.000 2.334 5 C HN 0.883 nan 8.230 nan 0.000 0.524 6 K N 2.545 122.932 120.400 -0.023 0.000 2.440 6 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 6 K C -2.404 174.164 176.600 -0.053 0.000 0.980 6 K CA -0.574 55.691 56.287 -0.036 0.000 0.953 6 K CB -0.286 32.200 32.500 -0.024 0.000 0.925 6 K HN 0.531 nan 8.250 nan 0.000 0.497 7 P HA -0.042 nan 4.420 nan 0.000 0.262 7 P C -0.549 176.722 177.300 -0.049 0.000 1.199 7 P CA 0.114 63.162 63.100 -0.087 0.000 0.763 7 P CB 0.875 32.518 31.700 -0.096 0.000 0.790 8 T N -0.096 114.436 114.554 -0.037 0.000 3.270 8 T HA 0.100 4.450 4.350 -0.000 0.000 0.279 8 T C 0.266 174.960 174.700 -0.010 0.000 0.857 8 T CA 0.205 62.293 62.100 -0.020 0.000 0.849 8 T CB 0.005 68.865 68.868 -0.014 0.000 1.241 8 T HN 0.665 nan 8.240 nan 0.000 0.663 9 S N 1.131 116.827 115.700 -0.007 0.000 2.636 9 S HA 0.638 5.108 4.470 -0.000 0.000 0.268 9 S C -3.486 171.123 174.600 0.015 0.000 1.159 9 S CA -1.230 56.974 58.200 0.007 0.000 0.815 9 S CB 1.608 64.817 63.200 0.014 0.000 1.130 9 S HN -0.083 nan 8.310 nan 0.000 0.471 10 P HA 0.485 nan 4.420 nan 0.000 0.284 10 P C 0.452 177.789 177.300 0.063 0.000 1.432 10 P CA 0.475 63.599 63.100 0.041 0.000 0.929 10 P CB 0.083 31.805 31.700 0.037 0.000 1.158 11 G N 3.175 112.025 108.800 0.084 0.000 2.288 11 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.205 11 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.205 11 G C 0.319 175.273 174.900 0.089 0.000 1.071 11 G CA -0.538 44.625 45.100 0.105 0.000 0.788 11 G HN 0.603 nan 8.290 nan 0.000 0.491 12 R N -0.761 119.771 120.500 0.053 0.000 2.476 12 R HA 0.116 4.456 4.340 -0.000 0.000 0.299 12 R C 1.262 177.542 176.300 -0.033 0.000 0.699 12 R CA 0.145 56.261 56.100 0.026 0.000 0.932 12 R CB -0.158 30.159 30.300 0.028 0.000 1.512 12 R HN 0.398 nan 8.270 nan 0.000 0.557 13 R N -0.810 119.619 120.500 -0.117 0.000 2.206 13 R HA 0.102 4.442 4.340 -0.000 0.000 0.198 13 R C 0.375 176.586 176.300 -0.148 0.000 0.986 13 R CA 0.863 56.829 56.100 -0.223 0.000 1.029 13 R CB 0.235 30.216 30.300 -0.532 0.000 0.966 13 R HN 0.297 nan 8.270 nan 0.000 0.487 14 H N -0.705 118.373 119.070 0.014 0.000 2.549 14 H HA 0.223 4.779 4.556 -0.001 0.000 0.279 14 H C -0.487 174.850 175.328 0.015 0.000 1.018 14 H CA -0.590 55.465 56.048 0.011 0.000 1.175 14 H CB 1.000 30.765 29.762 0.005 0.000 1.485 14 H HN -0.119 nan 8.280 nan 0.000 0.543 15 V N 1.853 121.841 119.914 0.123 0.000 2.481 15 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 15 V C 0.010 176.147 176.094 0.072 0.000 1.042 15 V CA -0.594 61.761 62.300 0.092 0.000 0.928 15 V CB 1.945 33.819 31.823 0.085 0.000 0.986 15 V HN -0.051 nan 8.190 nan 0.000 0.462 16 V N 5.412 125.365 119.914 0.065 0.000 2.735 16 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 16 V C -0.190 175.937 176.094 0.056 0.000 1.061 16 V CA -0.657 61.676 62.300 0.055 0.000 0.913 16 V CB 2.057 33.911 31.823 0.051 0.000 1.005 16 V HN 1.076 nan 8.190 nan 0.000 0.428 17 K N 2.397 122.828 120.400 0.052 0.000 2.507 17 K HA 0.861 5.181 4.320 -0.000 0.000 0.284 17 K C -2.174 174.459 176.600 0.055 0.000 1.038 17 K CA -0.844 55.477 56.287 0.058 0.000 0.903 17 K CB 2.340 34.877 32.500 0.061 0.000 1.531 17 K HN 0.249 nan 8.250 nan 0.000 0.430 18 V N 1.036 120.988 119.914 0.063 0.000 2.588 18 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 18 V C -1.053 175.081 176.094 0.065 0.000 1.042 18 V CA -0.600 61.739 62.300 0.065 0.000 0.877 18 V CB 1.679 33.550 31.823 0.079 0.000 0.996 18 V HN 0.617 nan 8.190 nan 0.000 0.425 19 V N 3.975 123.923 119.914 0.057 0.000 3.120 19 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 19 V C -0.933 175.192 176.094 0.051 0.000 1.238 19 V CA -0.798 61.534 62.300 0.053 0.000 1.008 19 V CB 2.717 34.561 31.823 0.035 0.000 1.064 19 V HN 0.896 nan 8.190 nan 0.000 0.434 20 N N 1.678 120.411 118.700 0.055 0.000 2.708 20 N HA 0.520 5.259 4.740 -0.000 0.000 0.257 20 N C -2.575 172.970 175.510 0.057 0.000 1.373 20 N CA -0.759 52.324 53.050 0.055 0.000 0.843 20 N CB 3.358 41.885 38.487 0.066 0.000 1.503 20 N HN 0.400 nan 8.380 nan 0.000 0.504 21 P HA 0.121 nan 4.420 nan 0.000 0.268 21 P C 0.515 177.876 177.300 0.101 0.000 1.248 21 P CA 0.426 63.565 63.100 0.066 0.000 0.851 21 P CB 0.751 32.479 31.700 0.048 0.000 1.238 22 E N 0.082 120.339 120.200 0.095 0.000 2.358 22 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 22 E C 0.684 177.410 176.600 0.210 0.000 1.010 22 E CA 0.050 56.517 56.400 0.112 0.000 0.856 22 E CB -0.627 29.107 29.700 0.057 0.000 0.795 22 E HN 0.194 nan 8.360 nan 0.000 0.504 23 L N 4.272 125.595 121.223 0.167 0.000 2.385 23 L HA 0.123 4.462 4.340 -0.000 0.000 0.281 23 L C -0.347 176.585 176.870 0.104 0.000 1.106 23 L CA -0.271 54.668 54.840 0.165 0.000 0.856 23 L CB -0.026 42.103 42.059 0.116 0.000 1.186 23 L HN 0.109 nan 8.230 nan 0.000 0.453 24 H N 2.913 122.011 119.070 0.046 0.000 2.894 24 H HA 0.467 5.023 4.556 -0.000 0.000 0.368 24 H C -1.021 174.330 175.328 0.038 0.000 1.181 24 H CA -1.226 54.842 56.048 0.034 0.000 1.146 24 H CB 0.767 30.548 29.762 0.031 0.000 1.839 24 H HN 0.430 nan 8.280 nan 0.000 0.557 25 K N 0.895 121.191 120.400 -0.174 0.000 2.363 25 K HA 0.462 4.781 4.320 -0.000 0.000 0.289 25 K C -0.128 176.401 176.600 -0.118 0.000 1.063 25 K CA 0.520 56.714 56.287 -0.156 0.000 0.967 25 K CB 0.505 32.988 32.500 -0.029 0.000 0.987 25 K HN 0.906 nan 8.250 nan 0.000 0.473 26 G N 2.473 111.149 108.800 -0.207 0.000 2.226 26 G HA2 0.096 4.055 3.960 -0.000 0.000 0.257 26 G HA3 0.096 4.055 3.960 -0.000 0.000 0.257 26 G C -1.595 173.305 174.900 0.001 0.000 1.732 26 G CA -0.902 44.232 45.100 0.057 0.000 0.914 26 G HN 0.213 nan 8.290 nan 0.000 0.742 27 K N 1.325 121.750 120.400 0.042 0.000 2.536 27 K HA 0.649 4.969 4.320 -0.000 0.000 0.269 27 K C -2.547 173.820 176.600 -0.389 0.000 0.965 27 K CA -1.571 54.669 56.287 -0.078 0.000 0.860 27 K CB 2.721 35.174 32.500 -0.077 0.000 1.423 27 K HN 0.354 nan 8.250 nan 0.000 0.438 28 P HA 0.265 nan 4.420 nan 0.000 0.285 28 P C -0.565 175.822 177.300 -1.521 0.000 1.282 28 P CA -0.114 62.402 63.100 -0.973 0.000 0.778 28 P CB 0.327 31.451 31.700 -0.960 0.000 1.222 29 F N -2.994 116.929 119.950 -0.046 0.000 2.640 29 F HA 0.567 5.094 4.527 -0.000 0.000 0.324 29 F C 1.540 177.313 175.800 -0.045 0.000 1.077 29 F CA -0.878 57.116 58.000 -0.011 0.000 0.965 29 F CB -0.251 38.769 39.000 0.032 0.000 1.351 29 F HN 0.239 nan 8.300 nan 0.000 0.487 30 A N 1.207 124.117 122.820 0.150 0.000 1.884 30 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 30 A C -0.561 177.049 177.584 0.043 0.000 1.197 30 A CA 1.996 54.073 52.037 0.068 0.000 0.637 30 A CB -2.244 16.802 19.000 0.077 0.000 0.827 30 A HN 0.626 nan 8.150 nan 0.000 0.450 31 P HA -0.052 nan 4.420 nan 0.000 0.234 31 P C 0.393 177.708 177.300 0.026 0.000 1.162 31 P CA 0.900 64.037 63.100 0.061 0.000 0.759 31 P CB -0.155 31.606 31.700 0.101 0.000 0.813 32 L N -1.817 119.380 121.223 -0.042 0.000 3.267 32 L HA 0.299 4.638 4.340 -0.000 0.000 0.289 32 L C 0.833 177.521 176.870 -0.304 0.000 1.260 32 L CA -0.253 54.486 54.840 -0.170 0.000 1.034 32 L CB 0.189 42.078 42.059 -0.284 0.000 1.413 32 L HN -0.130 nan 8.230 nan 0.000 0.594 33 L N -0.668 120.449 121.223 -0.176 0.000 2.492 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 33 L C 0.735 177.504 176.870 -0.169 0.000 1.062 33 L CA -0.246 54.497 54.840 -0.162 0.000 0.817 33 L CB 1.507 43.514 42.059 -0.087 0.000 1.441 33 L HN 0.040 nan 8.230 nan 0.000 0.493 34 E N -1.042 119.055 120.200 -0.171 0.000 2.617 34 E HA 0.099 4.449 4.350 -0.000 0.000 0.208 34 E C -0.550 176.011 176.600 -0.065 0.000 0.888 34 E CA -0.195 56.061 56.400 -0.240 0.000 1.485 34 E CB 1.327 30.582 29.700 -0.741 0.000 1.482 34 E HN 0.428 nan 8.360 nan 0.000 0.813 35 K N 0.364 120.792 120.400 0.045 0.000 1.421 35 K HA -0.204 4.115 4.320 -0.000 0.000 0.718 35 K C -0.717 175.992 176.600 0.182 0.000 1.762 35 K CA 1.146 57.498 56.287 0.108 0.000 1.298 35 K CB -0.013 32.520 32.500 0.054 0.000 2.292 35 K HN 0.083 nan 8.250 nan 0.000 0.525 36 N N -1.524 117.255 118.700 0.132 0.000 3.261 36 N HA 0.362 5.101 4.740 -0.000 0.000 0.248 36 N C -2.029 173.525 175.510 0.073 0.000 1.498 36 N CA -0.323 52.797 53.050 0.117 0.000 0.884 36 N CB 2.069 40.630 38.487 0.123 0.000 1.428 36 N HN 0.456 nan 8.380 nan 0.000 0.517 37 S N -0.416 115.318 115.700 0.057 0.000 2.599 37 S HA 0.546 5.016 4.470 -0.000 0.000 0.287 37 S C -1.155 173.468 174.600 0.037 0.000 1.105 37 S CA -0.627 57.599 58.200 0.044 0.000 0.899 37 S CB 1.228 64.450 63.200 0.037 0.000 1.100 37 S HN 0.350 nan 8.310 nan 0.000 0.482 38 K N 1.404 121.824 120.400 0.033 0.000 2.144 38 K HA 0.484 4.804 4.320 -0.000 0.000 0.270 38 K C 0.341 176.955 176.600 0.024 0.000 1.005 38 K CA -0.382 55.922 56.287 0.029 0.000 0.932 38 K CB 1.205 33.723 32.500 0.030 0.000 1.021 38 K HN 0.595 nan 8.250 nan 0.000 0.462 39 S N 0.178 115.891 115.700 0.021 0.000 2.477 39 S HA 0.239 4.709 4.470 -0.000 0.000 0.162 39 S C 1.053 175.664 174.600 0.017 0.000 0.909 39 S CA 0.387 58.597 58.200 0.018 0.000 1.147 39 S CB 0.053 63.262 63.200 0.015 0.000 0.740 39 S HN 0.946 nan 8.310 nan 0.000 0.478 40 G N -0.276 108.534 108.800 0.017 0.000 2.195 40 G HA2 0.065 4.025 3.960 -0.000 0.000 0.224 40 G HA3 0.065 4.025 3.960 -0.000 0.000 0.224 40 G C 0.986 175.893 174.900 0.012 0.000 0.990 40 G CA 0.366 45.475 45.100 0.015 0.000 0.639 40 G HN 1.672 nan 8.290 nan 0.000 0.514 41 G N -0.634 108.173 108.800 0.012 0.000 2.159 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 41 G C 0.460 175.366 174.900 0.010 0.000 0.977 41 G CA 1.123 46.228 45.100 0.010 0.000 0.652 41 G HN 0.986 nan 8.290 nan 0.000 0.531 42 R N 0.262 120.768 120.500 0.011 0.000 2.531 42 R HA 0.395 4.735 4.340 -0.000 0.000 0.273 42 R C 0.684 176.990 176.300 0.011 0.000 1.070 42 R CA -0.334 55.773 56.100 0.011 0.000 1.112 42 R CB 0.582 30.889 30.300 0.011 0.000 1.049 42 R HN 0.357 nan 8.270 nan 0.000 0.508 43 N N 0.205 118.911 118.700 0.011 0.000 2.669 43 N HA 0.046 4.786 4.740 -0.000 0.000 0.306 43 N C 0.625 176.139 175.510 0.008 0.000 1.352 43 N CA -0.637 52.418 53.050 0.009 0.000 0.886 43 N CB 0.604 39.098 38.487 0.011 0.000 1.107 43 N HN 0.387 nan 8.380 nan 0.000 0.534 44 N N 0.935 119.639 118.700 0.007 0.000 2.166 44 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 44 N C 1.018 176.532 175.510 0.007 0.000 1.019 44 N CA 1.005 54.058 53.050 0.006 0.000 0.856 44 N CB -0.529 37.961 38.487 0.004 0.000 0.993 44 N HN 0.471 nan 8.380 nan 0.000 0.426 45 N N 0.214 118.919 118.700 0.009 0.000 2.396 45 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 45 N C 0.953 176.469 175.510 0.010 0.000 1.028 45 N CA 0.828 53.884 53.050 0.010 0.000 0.893 45 N CB 0.221 38.716 38.487 0.013 0.000 0.967 45 N HN 0.283 nan 8.380 nan 0.000 0.440 46 G N 1.285 110.091 108.800 0.010 0.000 2.143 46 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 46 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 46 G C -0.039 174.867 174.900 0.010 0.000 0.991 46 G CA -0.016 45.090 45.100 0.009 0.000 0.689 46 G HN 0.321 nan 8.290 nan 0.000 0.522 47 R N -0.403 120.104 120.500 0.012 0.000 2.561 47 R HA 0.595 4.935 4.340 -0.000 0.000 0.297 47 R C 1.105 177.416 176.300 0.018 0.000 0.969 47 R CA -1.057 55.051 56.100 0.015 0.000 0.879 47 R CB 1.447 31.758 30.300 0.018 0.000 1.178 47 R HN 0.305 nan 8.270 nan 0.000 0.445 48 I N 0.916 121.496 120.570 0.016 0.000 3.245 48 I HA -0.175 3.995 4.170 -0.000 0.000 0.290 48 I C 1.565 177.701 176.117 0.031 0.000 1.269 48 I CA 0.746 62.056 61.300 0.017 0.000 1.383 48 I CB 0.152 38.156 38.000 0.006 0.000 1.337 48 I HN 0.841 nan 8.210 nan 0.000 0.599 49 T N -2.003 112.569 114.554 0.031 0.000 2.993 49 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 49 T C 0.336 175.071 174.700 0.058 0.000 0.939 49 T CA 0.373 62.503 62.100 0.050 0.000 0.886 49 T CB 0.223 69.107 68.868 0.026 0.000 1.209 49 T HN 0.807 nan 8.240 nan 0.000 0.518 50 T N 1.080 115.650 114.554 0.026 0.000 2.991 50 T HA 0.695 5.045 4.350 -0.000 0.000 0.303 50 T C -0.697 173.983 174.700 -0.034 0.000 1.015 50 T CA -1.129 60.978 62.100 0.012 0.000 1.007 50 T CB 2.348 71.223 68.868 0.012 0.000 1.034 50 T HN 0.679 nan 8.240 nan 0.000 0.446 51 R N 1.271 121.698 120.500 -0.123 0.000 2.674 51 R HA 0.694 5.034 4.340 -0.000 0.000 0.266 51 R C -0.476 175.656 176.300 -0.279 0.000 1.016 51 R CA -0.876 55.052 56.100 -0.287 0.000 1.062 51 R CB 0.302 30.266 30.300 -0.561 0.000 1.142 51 R HN 0.807 nan 8.270 nan 0.000 0.517 52 H N -0.759 118.315 119.070 0.007 0.000 3.101 52 H HA -0.110 4.445 4.556 -0.001 0.000 0.230 52 H C -0.592 174.732 175.328 -0.007 0.000 1.211 52 H CA 0.663 56.708 56.048 -0.005 0.000 1.099 52 H CB -1.402 28.353 29.762 -0.012 0.000 1.209 52 H HN 0.741 nan 8.280 nan 0.000 0.318 53 I N 0.838 121.456 120.570 0.081 0.000 2.448 53 I HA 0.385 4.554 4.170 -0.000 0.000 0.284 53 I C 1.310 177.450 176.117 0.038 0.000 1.135 53 I CA 0.118 61.450 61.300 0.053 0.000 1.207 53 I CB -0.138 37.883 38.000 0.036 0.000 1.548 53 I HN 0.301 nan 8.210 nan 0.000 0.543 54 G N 3.769 112.593 108.800 0.040 0.000 2.623 54 G HA2 0.388 4.348 3.960 -0.000 0.000 0.214 54 G HA3 0.388 4.348 3.960 -0.000 0.000 0.214 54 G C 0.573 175.484 174.900 0.019 0.000 1.138 54 G CA 0.724 45.840 45.100 0.026 0.000 0.794 54 G HN 0.677 nan 8.290 nan 0.000 0.535 55 G N -2.336 106.476 108.800 0.020 0.000 2.604 55 G HA2 0.628 4.588 3.960 -0.000 0.000 0.242 55 G HA3 0.628 4.588 3.960 -0.000 0.000 0.242 55 G C -0.065 174.853 174.900 0.030 0.000 1.208 55 G CA 0.374 45.483 45.100 0.016 0.000 0.912 55 G HN 1.203 nan 8.290 nan 0.000 0.502 56 G N -1.602 107.221 108.800 0.038 0.000 2.530 56 G HA2 0.473 4.432 3.960 -0.000 0.000 0.081 56 G HA3 0.473 4.432 3.960 -0.000 0.000 0.081 56 G C -1.627 173.361 174.900 0.148 0.000 1.062 56 G CA 0.058 45.223 45.100 0.107 0.000 1.108 56 G HN 1.221 nan 8.290 nan 0.000 0.466 57 H N -0.739 118.383 119.070 0.086 0.000 2.996 57 H HA 0.636 5.191 4.556 -0.000 0.000 0.368 57 H C 0.674 176.034 175.328 0.054 0.000 1.185 57 H CA -0.378 55.719 56.048 0.081 0.000 1.160 57 H CB 2.295 32.113 29.762 0.093 0.000 1.820 57 H HN 0.559 nan 8.280 nan 0.000 0.547 58 K N 0.960 121.457 120.400 0.163 0.000 2.097 58 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 58 K C -0.181 176.475 176.600 0.093 0.000 1.050 58 K CA 1.550 57.897 56.287 0.099 0.000 0.938 58 K CB 0.107 32.651 32.500 0.072 0.000 0.718 58 K HN 0.761 nan 8.250 nan 0.000 0.442 59 Q N -2.861 117.004 119.800 0.108 0.000 0.666 59 Q HA -0.234 4.106 4.340 -0.000 0.000 0.322 59 Q C -1.010 175.032 176.000 0.070 0.000 1.073 59 Q CA 0.946 56.798 55.803 0.082 0.000 0.400 59 Q CB -1.265 27.511 28.738 0.063 0.000 5.347 59 Q HN 0.414 nan 8.270 nan 0.000 0.362 60 A N -0.763 122.100 122.820 0.071 0.000 2.608 60 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 60 A C -2.160 175.499 177.584 0.125 0.000 1.066 60 A CA -0.355 51.731 52.037 0.082 0.000 0.676 60 A CB 1.219 20.244 19.000 0.043 0.000 1.277 60 A HN 0.564 nan 8.150 nan 0.000 0.413 61 Y N 1.205 121.485 120.300 -0.034 0.000 2.675 61 Y HA 0.850 5.400 4.550 -0.000 0.000 0.328 61 Y C -0.065 175.789 175.900 -0.077 0.000 1.092 61 Y CA -1.295 56.781 58.100 -0.040 0.000 1.190 61 Y CB 1.466 39.918 38.460 -0.014 0.000 1.350 61 Y HN 0.913 nan 8.280 nan 0.000 0.525 62 R N 2.098 122.600 120.500 0.004 0.000 2.680 62 R HA 0.370 4.709 4.340 -0.000 0.000 0.269 62 R C -2.207 173.965 176.300 -0.214 0.000 1.026 62 R CA -0.873 55.113 56.100 -0.189 0.000 0.889 62 R CB 1.684 31.829 30.300 -0.260 0.000 1.241 62 R HN 0.581 nan 8.270 nan 0.000 0.463 63 I N 1.267 121.725 120.570 -0.186 0.000 2.945 63 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 63 I C -0.460 175.683 176.117 0.042 0.000 1.093 63 I CA -0.190 61.055 61.300 -0.092 0.000 1.336 63 I CB 1.458 39.425 38.000 -0.054 0.000 1.435 63 I HN 0.531 nan 8.210 nan 0.000 0.593 64 V N 3.332 123.261 119.914 0.024 0.000 3.203 64 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 64 V C -1.461 174.584 176.094 -0.081 0.000 1.361 64 V CA -0.930 61.369 62.300 -0.001 0.000 1.066 64 V CB 1.961 33.812 31.823 0.047 0.000 1.085 64 V HN 0.728 nan 8.190 nan 0.000 0.456 65 D N -0.770 119.467 120.400 -0.272 0.000 2.457 65 D HA 0.652 5.291 4.640 -0.000 0.000 0.240 65 D C -1.253 174.653 176.300 -0.656 0.000 1.041 65 D CA -0.282 53.548 54.000 -0.284 0.000 0.861 65 D CB 1.784 42.452 40.800 -0.220 0.000 1.394 65 D HN 0.391 nan 8.370 nan 0.000 0.473 66 F N 2.272 122.226 119.950 0.007 0.000 2.505 66 F HA 0.245 4.772 4.527 -0.000 0.000 0.383 66 F C 0.951 176.746 175.800 -0.008 0.000 1.509 66 F CA -0.433 57.567 58.000 0.001 0.000 1.101 66 F CB 0.881 39.884 39.000 0.005 0.000 1.367 66 F HN 0.143 nan 8.300 nan 0.000 0.523 67 K N -0.013 120.418 120.400 0.051 0.000 2.391 67 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 67 K C 0.437 177.039 176.600 0.002 0.000 1.087 67 K CA 0.089 56.399 56.287 0.038 0.000 1.012 67 K CB 0.364 32.868 32.500 0.006 0.000 0.925 67 K HN 0.070 nan 8.250 nan 0.000 0.547 68 R N 1.898 122.362 120.500 -0.062 0.000 3.084 68 R HA -0.133 4.206 4.340 -0.000 0.000 0.258 68 R C -0.721 175.548 176.300 -0.052 0.000 0.914 68 R CA 0.368 56.419 56.100 -0.082 0.000 0.646 68 R CB -2.568 27.701 30.300 -0.051 0.000 1.330 68 R HN 0.365 nan 8.270 nan 0.000 0.465 69 N N -0.074 118.586 118.700 -0.067 0.000 2.934 69 N HA 0.603 5.343 4.740 -0.000 0.000 0.253 69 N C -0.754 174.702 175.510 -0.090 0.000 1.466 69 N CA -0.833 52.182 53.050 -0.058 0.000 0.858 69 N CB 2.030 40.483 38.487 -0.056 0.000 1.459 69 N HN 0.101 nan 8.380 nan 0.000 0.532 70 K N -0.365 119.986 120.400 -0.082 0.000 2.571 70 K HA 0.350 4.670 4.320 -0.000 0.000 0.289 70 K C -0.512 176.040 176.600 -0.080 0.000 1.028 70 K CA -0.369 55.836 56.287 -0.137 0.000 0.895 70 K CB 0.839 33.260 32.500 -0.132 0.000 1.534 70 K HN 0.342 nan 8.250 nan 0.000 0.421 71 D N -0.073 120.277 120.400 -0.083 0.000 2.103 71 D HA 0.096 4.736 4.640 -0.000 0.000 0.199 71 D C 0.724 177.017 176.300 -0.012 0.000 0.978 71 D CA 1.699 55.673 54.000 -0.043 0.000 0.829 71 D CB 0.319 41.098 40.800 -0.036 0.000 0.981 71 D HN 0.762 nan 8.370 nan 0.000 0.464 72 G N -0.312 108.492 108.800 0.007 0.000 2.425 72 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.177 72 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.177 72 G C 0.193 175.119 174.900 0.044 0.000 0.999 72 G CA -0.394 44.721 45.100 0.025 0.000 0.723 72 G HN 0.113 nan 8.290 nan 0.000 0.491 73 I N 2.358 122.961 120.570 0.056 0.000 2.752 73 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 73 I C -1.790 174.441 176.117 0.190 0.000 1.197 73 I CA -1.354 60.014 61.300 0.114 0.000 1.432 73 I CB 0.161 38.245 38.000 0.141 0.000 1.359 73 I HN -0.042 nan 8.210 nan 0.000 0.571 74 P HA 0.359 nan 4.420 nan 0.000 0.281 74 P C -0.640 176.730 177.300 0.118 0.000 1.281 74 P CA -0.378 62.798 63.100 0.126 0.000 0.811 74 P CB 0.994 32.715 31.700 0.035 0.000 1.154 75 A N 0.151 122.974 122.820 0.004 0.000 2.326 75 A HA 0.557 4.877 4.320 -0.000 0.000 0.303 75 A C 0.761 178.187 177.584 -0.264 0.000 1.164 75 A CA -0.078 51.749 52.037 -0.350 0.000 0.929 75 A CB 0.047 18.959 19.000 -0.145 0.000 1.363 75 A HN 0.384 nan 8.150 nan 0.000 0.498 76 V N -4.068 115.660 119.914 -0.311 0.000 3.159 76 V HA 0.229 4.349 4.120 -0.000 0.000 0.234 76 V C 0.786 176.773 176.094 -0.179 0.000 1.313 76 V CA 0.643 62.825 62.300 -0.197 0.000 1.271 76 V CB -0.804 30.907 31.823 -0.186 0.000 1.053 76 V HN 1.331 nan 8.190 nan 0.000 0.476 77 V N 0.534 120.314 119.914 -0.223 0.000 4.349 77 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 77 V C 1.630 177.609 176.094 -0.193 0.000 0.442 77 V CA 1.331 63.516 62.300 -0.192 0.000 0.865 77 V CB -2.961 28.784 31.823 -0.129 0.000 0.887 77 V HN 0.788 nan 8.190 nan 0.000 1.302 78 E N 0.619 120.700 120.200 -0.198 0.000 2.722 78 E HA -0.291 4.059 4.350 -0.000 0.000 0.245 78 E C 1.073 177.554 176.600 -0.198 0.000 1.004 78 E CA 3.065 59.357 56.400 -0.181 0.000 1.405 78 E CB -0.007 29.593 29.700 -0.167 0.000 1.325 78 E HN 0.891 nan 8.360 nan 0.000 0.479 79 R N -1.754 118.609 120.500 -0.228 0.000 2.855 79 R HA 0.616 4.956 4.340 -0.000 0.000 0.266 79 R C -1.395 174.831 176.300 -0.123 0.000 1.034 79 R CA -1.057 54.891 56.100 -0.255 0.000 0.944 79 R CB 1.330 31.513 30.300 -0.195 0.000 1.219 79 R HN 0.145 nan 8.270 nan 0.000 0.474 80 L N 1.402 122.647 121.223 0.038 0.000 2.404 80 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 80 L C -1.407 175.665 176.870 0.337 0.000 0.980 80 L CA -0.380 54.554 54.840 0.156 0.000 0.836 80 L CB 1.679 43.803 42.059 0.108 0.000 1.238 80 L HN 0.491 nan 8.230 nan 0.000 0.408 81 E N 2.983 123.343 120.200 0.266 0.000 2.191 81 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 81 E C -1.481 175.213 176.600 0.157 0.000 0.948 81 E CA -0.371 56.165 56.400 0.227 0.000 0.802 81 E CB 1.266 31.137 29.700 0.284 0.000 1.137 81 E HN 0.462 nan 8.360 nan 0.000 0.397 82 Y N 2.419 122.732 120.300 0.022 0.000 2.783 82 Y HA -0.004 4.546 4.550 -0.001 0.000 0.359 82 Y C -0.214 175.690 175.900 0.006 0.000 1.220 82 Y CA 0.011 58.113 58.100 0.002 0.000 1.649 82 Y CB -0.042 38.395 38.460 -0.039 0.000 1.273 82 Y HN 0.370 nan 8.280 nan 0.000 0.506 83 D N 8.726 128.940 120.400 -0.310 0.000 2.325 83 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 83 D C -1.754 174.200 176.300 -0.577 0.000 1.196 83 D CA -2.324 51.523 54.000 -0.255 0.000 0.866 83 D CB 1.321 42.058 40.800 -0.106 0.000 1.101 83 D HN 0.323 nan 8.370 nan 0.000 0.476 84 P HA -0.006 nan 4.420 nan 0.000 0.241 84 P C -0.245 176.936 177.300 -0.198 0.000 1.191 84 P CA 0.475 63.408 63.100 -0.279 0.000 0.771 84 P CB 0.320 32.051 31.700 0.052 0.000 0.929 85 N N -0.702 117.879 118.700 -0.200 0.000 2.203 85 N HA 0.138 4.877 4.740 -0.000 0.000 0.207 85 N C 0.517 175.847 175.510 -0.301 0.000 1.130 85 N CA -0.132 52.758 53.050 -0.266 0.000 0.861 85 N CB 0.585 38.826 38.487 -0.411 0.000 1.005 85 N HN 0.050 nan 8.380 nan 0.000 0.507 86 R N -1.362 119.020 120.500 -0.197 0.000 2.728 86 R HA 0.277 4.617 4.340 -0.000 0.000 0.274 86 R C 0.136 176.360 176.300 -0.126 0.000 1.030 86 R CA -0.367 55.650 56.100 -0.137 0.000 0.876 86 R CB 0.468 30.736 30.300 -0.054 0.000 1.259 86 R HN -0.077 nan 8.270 nan 0.000 0.468 87 S N 0.339 115.985 115.700 -0.089 0.000 2.390 87 S HA -0.233 4.237 4.470 -0.000 0.000 0.234 87 S C 0.811 175.434 174.600 0.039 0.000 1.063 87 S CA 1.896 60.036 58.200 -0.100 0.000 1.108 87 S CB -0.366 62.916 63.200 0.137 0.000 0.975 87 S HN 0.610 nan 8.310 nan 0.000 0.442 88 A N 1.380 124.268 122.820 0.113 0.000 2.302 88 A HA 0.631 4.951 4.320 -0.000 0.000 0.285 88 A C -0.171 177.441 177.584 0.047 0.000 1.105 88 A CA -0.525 51.588 52.037 0.127 0.000 0.816 88 A CB 0.284 19.375 19.000 0.152 0.000 1.067 88 A HN 0.340 nan 8.150 nan 0.000 0.489 89 N N 0.437 119.168 118.700 0.053 0.000 2.352 89 N HA 0.512 5.252 4.740 -0.000 0.000 0.291 89 N C -0.759 174.804 175.510 0.088 0.000 1.040 89 N CA -0.474 52.589 53.050 0.021 0.000 0.864 89 N CB 1.285 39.748 38.487 -0.041 0.000 1.440 89 N HN 0.458 nan 8.380 nan 0.000 0.483 90 I N 0.544 121.199 120.570 0.140 0.000 2.934 90 I HA 0.782 4.951 4.170 -0.000 0.000 0.315 90 I C 0.339 176.592 176.117 0.227 0.000 0.997 90 I CA -1.162 60.268 61.300 0.217 0.000 1.184 90 I CB 0.788 38.974 38.000 0.310 0.000 1.400 90 I HN 0.498 nan 8.210 nan 0.000 0.549 91 A N 3.415 126.278 122.820 0.072 0.000 2.465 91 A HA 0.520 4.840 4.320 -0.000 0.000 0.292 91 A C -1.014 176.149 177.584 -0.702 0.000 1.041 91 A CA -0.554 51.341 52.037 -0.236 0.000 0.718 91 A CB 1.222 20.149 19.000 -0.122 0.000 1.266 91 A HN 0.582 nan 8.150 nan 0.000 0.403 92 L N 3.123 123.590 121.223 -1.261 0.000 2.499 92 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 92 L C -0.067 176.498 176.870 -0.510 0.000 1.195 92 L CA 0.532 54.630 54.840 -1.237 0.000 0.882 92 L CB 0.925 42.562 42.059 -0.704 0.000 1.133 92 L HN 0.783 nan 8.230 nan 0.000 0.483 93 V N 7.287 127.002 119.914 -0.332 0.000 2.513 93 V HA 0.537 4.656 4.120 -0.000 0.000 0.299 93 V C -0.957 174.974 176.094 -0.273 0.000 1.035 93 V CA -0.873 61.249 62.300 -0.297 0.000 0.889 93 V CB 1.829 33.472 31.823 -0.301 0.000 0.988 93 V HN 0.809 nan 8.190 nan 0.000 0.440 94 L N 7.919 128.941 121.223 -0.334 0.000 2.294 94 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 94 L C -0.927 175.661 176.870 -0.470 0.000 1.015 94 L CA -0.065 54.630 54.840 -0.242 0.000 0.831 94 L CB 0.968 42.956 42.059 -0.118 0.000 1.217 94 L HN 0.681 nan 8.230 nan 0.000 0.420 95 Y N 3.728 124.025 120.300 -0.005 0.000 2.299 95 Y HA 0.271 4.821 4.550 -0.001 0.000 0.335 95 Y C 1.203 177.102 175.900 -0.002 0.000 1.287 95 Y CA -0.255 57.842 58.100 -0.006 0.000 1.424 95 Y CB 0.741 39.199 38.460 -0.003 0.000 1.326 95 Y HN 0.431 nan 8.280 nan 0.000 0.567 96 K N 0.966 121.448 120.400 0.136 0.000 2.437 96 K HA 0.055 4.374 4.320 -0.000 0.000 0.198 96 K C -0.424 176.214 176.600 0.064 0.000 1.024 96 K CA 0.439 56.760 56.287 0.057 0.000 1.148 96 K CB 0.033 32.562 32.500 0.047 0.000 0.860 96 K HN 0.682 nan 8.250 nan 0.000 0.515 97 D N -0.023 120.433 120.400 0.093 0.000 2.398 97 D HA 0.091 4.730 4.640 -0.000 0.000 0.210 97 D C 1.001 177.333 176.300 0.053 0.000 1.094 97 D CA 0.287 54.329 54.000 0.069 0.000 0.839 97 D CB 0.938 41.783 40.800 0.075 0.000 0.963 97 D HN 0.294 nan 8.370 nan 0.000 0.506 98 G N 2.086 110.918 108.800 0.053 0.000 2.157 98 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 98 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 98 G C 0.152 175.091 174.900 0.066 0.000 0.979 98 G CA 0.156 45.284 45.100 0.046 0.000 0.650 98 G HN 0.398 nan 8.290 nan 0.000 0.529 99 E N 0.635 120.896 120.200 0.101 0.000 2.133 99 E HA 0.589 4.939 4.350 -0.000 0.000 0.274 99 E C 0.146 176.861 176.600 0.193 0.000 0.930 99 E CA -0.989 55.493 56.400 0.136 0.000 0.770 99 E CB 0.498 30.287 29.700 0.149 0.000 1.104 99 E HN 0.495 nan 8.360 nan 0.000 0.403 100 R N 4.621 125.223 120.500 0.170 0.000 2.483 100 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 100 R C -0.440 175.977 176.300 0.195 0.000 0.987 100 R CA -0.834 55.363 56.100 0.161 0.000 0.881 100 R CB 1.568 31.946 30.300 0.130 0.000 1.177 100 R HN 0.595 nan 8.270 nan 0.000 0.451 101 R N 1.270 121.901 120.500 0.219 0.000 2.766 101 R HA 0.403 4.742 4.340 -0.000 0.000 0.270 101 R C -1.478 174.969 176.300 0.246 0.000 1.035 101 R CA -0.930 55.309 56.100 0.231 0.000 0.911 101 R CB 1.190 31.608 30.300 0.197 0.000 1.243 101 R HN 0.434 nan 8.270 nan 0.000 0.460 102 Y N 0.172 120.500 120.300 0.047 0.000 2.419 102 Y HA 0.671 5.221 4.550 -0.000 0.000 0.328 102 Y C 0.067 175.978 175.900 0.019 0.000 1.162 102 Y CA -0.922 57.193 58.100 0.025 0.000 1.174 102 Y CB 2.109 40.570 38.460 0.002 0.000 1.228 102 Y HN 0.412 nan 8.280 nan 0.000 0.473 103 I N 2.362 122.984 120.570 0.086 0.000 2.913 103 I HA 0.094 4.263 4.170 -0.000 0.000 0.302 103 I C -0.083 176.054 176.117 0.032 0.000 1.246 103 I CA -0.772 60.548 61.300 0.033 0.000 1.010 103 I CB 1.569 39.583 38.000 0.022 0.000 1.259 103 I HN 0.690 nan 8.210 nan 0.000 0.434 104 L N 7.097 128.328 121.223 0.014 0.000 1.981 104 L HA -0.003 4.337 4.340 -0.000 0.000 0.237 104 L C 0.839 177.744 176.870 0.058 0.000 1.095 104 L CA 2.333 57.213 54.840 0.065 0.000 0.820 104 L CB -0.775 41.318 42.059 0.056 0.000 0.914 104 L HN 1.151 nan 8.230 nan 0.000 0.442 105 A N -2.560 120.296 122.820 0.060 0.000 2.435 105 A HA -0.069 4.251 4.320 -0.000 0.000 0.686 105 A C -2.131 175.393 177.584 -0.100 0.000 0.138 105 A CA 0.014 52.054 52.037 0.004 0.000 0.024 105 A CB -2.605 16.375 19.000 -0.033 0.000 3.974 105 A HN 0.539 nan 8.150 nan 0.000 0.548 106 P HA 0.227 nan 4.420 nan 0.000 0.337 106 P C -0.268 176.890 177.300 -0.238 0.000 1.404 106 P CA -0.046 62.704 63.100 -0.584 0.000 0.864 106 P CB 0.269 31.413 31.700 -0.925 0.000 2.124 107 K N 0.173 120.456 120.400 -0.194 0.000 2.382 107 K HA 0.426 4.746 4.320 -0.000 0.000 0.286 107 K C 0.391 176.933 176.600 -0.096 0.000 1.062 107 K CA 0.619 56.840 56.287 -0.110 0.000 1.000 107 K CB -0.995 31.453 32.500 -0.088 0.000 0.954 107 K HN 0.826 nan 8.250 nan 0.000 0.470 108 G N 2.108 110.866 108.800 -0.070 0.000 3.069 108 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.686 108 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.686 108 G C -0.475 174.388 174.900 -0.062 0.000 1.161 108 G CA -1.031 44.032 45.100 -0.061 0.000 0.804 108 G HN 0.547 nan 8.290 nan 0.000 0.608 109 L N 1.405 122.596 121.223 -0.054 0.000 3.584 109 L HA 0.351 4.691 4.340 -0.000 0.000 0.354 109 L C 0.132 176.954 176.870 -0.080 0.000 1.345 109 L CA -0.290 54.517 54.840 -0.055 0.000 0.970 109 L CB 0.378 42.425 42.059 -0.021 0.000 1.374 109 L HN 0.430 nan 8.230 nan 0.000 0.612 110 K N 0.298 120.646 120.400 -0.088 0.000 2.466 110 K HA 0.756 5.075 4.320 -0.000 0.000 0.260 110 K C -0.282 176.254 176.600 -0.108 0.000 1.011 110 K CA -0.566 55.656 56.287 -0.107 0.000 0.871 110 K CB 1.943 34.388 32.500 -0.090 0.000 1.404 110 K HN -0.060 nan 8.250 nan 0.000 0.450 111 A N -0.300 122.450 122.820 -0.117 0.000 2.536 111 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 111 A C 1.107 178.639 177.584 -0.088 0.000 1.076 111 A CA 1.485 53.456 52.037 -0.110 0.000 0.769 111 A CB -0.800 18.138 19.000 -0.103 0.000 1.020 111 A HN 1.073 nan 8.150 nan 0.000 0.508 112 G N 0.376 109.123 108.800 -0.087 0.000 2.148 112 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.254 112 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.254 112 G C -0.376 174.489 174.900 -0.058 0.000 0.981 112 G CA 0.468 45.528 45.100 -0.067 0.000 0.670 112 G HN 0.917 nan 8.290 nan 0.000 0.528 113 D N 0.290 120.649 120.400 -0.069 0.000 2.502 113 D HA 0.548 5.188 4.640 -0.000 0.000 0.249 113 D C 0.059 176.330 176.300 -0.048 0.000 1.092 113 D CA -0.111 53.858 54.000 -0.051 0.000 0.839 113 D CB 1.317 42.084 40.800 -0.055 0.000 1.264 113 D HN 0.361 nan 8.370 nan 0.000 0.511 114 Q N 1.599 121.388 119.800 -0.018 0.000 2.320 114 Q HA 0.499 4.838 4.340 -0.000 0.000 0.268 114 Q C -0.498 175.528 176.000 0.043 0.000 1.023 114 Q CA -0.423 55.381 55.803 0.002 0.000 0.744 114 Q CB 2.335 31.073 28.738 0.001 0.000 1.246 114 Q HN 0.393 nan 8.270 nan 0.000 0.462 115 I N 2.730 123.359 120.570 0.097 0.000 2.315 115 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 115 I C -0.186 176.020 176.117 0.148 0.000 1.006 115 I CA -0.233 61.144 61.300 0.128 0.000 1.265 115 I CB 0.978 39.083 38.000 0.175 0.000 1.387 115 I HN 0.434 nan 8.210 nan 0.000 0.475 116 Q N 4.275 124.122 119.800 0.078 0.000 2.345 116 Q HA 0.562 4.902 4.340 -0.000 0.000 0.275 116 Q C -1.370 174.646 176.000 0.028 0.000 1.063 116 Q CA -0.780 55.054 55.803 0.052 0.000 0.819 116 Q CB 2.970 31.735 28.738 0.046 0.000 1.356 116 Q HN 0.575 nan 8.270 nan 0.000 0.418 117 S N 0.178 115.883 115.700 0.007 0.000 2.521 117 S HA 0.776 5.246 4.470 -0.000 0.000 0.295 117 S C -0.384 174.217 174.600 0.001 0.000 1.098 117 S CA -0.672 57.530 58.200 0.003 0.000 0.999 117 S CB 1.744 64.940 63.200 -0.007 0.000 1.034 117 S HN 0.743 nan 8.310 nan 0.000 0.483 118 G N 0.205 109.008 108.800 0.005 0.000 2.857 118 G HA2 0.487 4.446 3.960 -0.000 0.000 0.217 118 G HA3 0.487 4.446 3.960 -0.000 0.000 0.217 118 G C 0.670 175.572 174.900 0.003 0.000 1.357 118 G CA -0.335 44.767 45.100 0.004 0.000 1.033 118 G HN 0.874 nan 8.290 nan 0.000 0.571 119 V N -2.114 117.803 119.914 0.004 0.000 3.577 119 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 119 V C 0.221 176.320 176.094 0.008 0.000 1.317 119 V CA 1.125 63.428 62.300 0.005 0.000 1.169 119 V CB -0.821 31.005 31.823 0.004 0.000 1.011 119 V HN 0.578 nan 8.190 nan 0.000 0.426 120 D N -1.443 118.963 120.400 0.010 0.000 2.424 120 D HA 0.469 5.109 4.640 -0.000 0.000 0.428 120 D C 1.065 177.374 176.300 0.014 0.000 1.148 120 D CA 0.428 54.435 54.000 0.012 0.000 0.986 120 D CB 0.232 41.039 40.800 0.012 0.000 1.461 120 D HN 0.713 nan 8.370 nan 0.000 0.447 121 A N 0.978 123.806 122.820 0.013 0.000 5.568 121 A HA 0.117 4.437 4.320 -0.000 0.000 0.322 121 A C 0.736 178.330 177.584 0.016 0.000 1.802 121 A CA 1.487 53.533 52.037 0.015 0.000 0.727 121 A CB -1.466 17.545 19.000 0.019 0.000 1.362 121 A HN 1.294 nan 8.150 nan 0.000 0.396 122 A N -1.732 121.100 122.820 0.019 0.000 2.532 122 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 122 A C -0.281 177.315 177.584 0.020 0.000 1.143 122 A CA 0.216 52.264 52.037 0.018 0.000 0.728 122 A CB 0.929 19.938 19.000 0.016 0.000 1.317 122 A HN 2.105 nan 8.150 nan 0.000 0.414 123 I N 1.149 121.729 120.570 0.017 0.000 2.337 123 I HA 0.537 4.706 4.170 -0.000 0.000 0.291 123 I C -0.384 175.744 176.117 0.017 0.000 1.046 123 I CA 0.368 61.679 61.300 0.018 0.000 1.324 123 I CB 0.009 38.019 38.000 0.015 0.000 1.409 123 I HN 0.756 nan 8.210 nan 0.000 0.494 124 K N 4.917 125.330 120.400 0.022 0.000 3.189 124 K HA 0.231 4.551 4.320 -0.000 0.000 0.368 124 K C -3.106 173.512 176.600 0.029 0.000 1.185 124 K CA -1.246 55.051 56.287 0.018 0.000 0.941 124 K CB -0.624 31.883 32.500 0.012 0.000 1.325 124 K HN 0.111 nan 8.250 nan 0.000 0.411 125 P HA 0.016 nan 4.420 nan 0.000 0.263 125 P C 0.677 177.998 177.300 0.036 0.000 1.168 125 P CA 2.013 65.132 63.100 0.030 0.000 0.759 125 P CB 0.320 32.008 31.700 -0.020 0.000 0.782 126 G N 1.112 109.962 108.800 0.084 0.000 2.132 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 126 G C -0.123 174.821 174.900 0.073 0.000 1.000 126 G CA -0.307 44.840 45.100 0.079 0.000 0.693 126 G HN 0.625 nan 8.290 nan 0.000 0.515 127 N N -0.736 118.009 118.700 0.074 0.000 2.380 127 N HA 0.803 5.542 4.740 -0.000 0.000 0.290 127 N C -0.733 174.808 175.510 0.051 0.000 1.236 127 N CA -0.363 52.719 53.050 0.053 0.000 0.780 127 N CB 1.883 40.394 38.487 0.040 0.000 1.438 127 N HN 0.149 nan 8.380 nan 0.000 0.491 128 T N 0.516 115.088 114.554 0.030 0.000 2.916 128 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 128 T C -0.980 173.728 174.700 0.014 0.000 1.119 128 T CA -0.793 61.318 62.100 0.018 0.000 1.008 128 T CB 1.124 69.993 68.868 0.002 0.000 1.129 128 T HN 0.534 nan 8.240 nan 0.000 0.480 129 L N -1.280 119.951 121.223 0.013 0.000 2.892 129 L HA 0.866 5.206 4.340 -0.000 0.000 0.269 129 L C -3.284 173.596 176.870 0.016 0.000 1.058 129 L CA -2.607 52.242 54.840 0.015 0.000 0.923 129 L CB 1.898 43.968 42.059 0.019 0.000 1.518 129 L HN 0.303 nan 8.230 nan 0.000 0.402 130 P HA 0.416 nan 4.420 nan 0.000 0.297 130 P C -1.366 175.948 177.300 0.024 0.000 1.331 130 P CA -0.182 62.931 63.100 0.020 0.000 0.803 130 P CB 1.389 33.099 31.700 0.018 0.000 0.929 131 M N 4.903 124.520 119.600 0.029 0.000 2.080 131 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 131 M C 1.016 177.337 176.300 0.034 0.000 1.173 131 M CA 0.374 55.693 55.300 0.031 0.000 1.052 131 M CB 1.088 33.708 32.600 0.033 0.000 1.577 131 M HN 0.313 nan 8.290 nan 0.000 0.455 132 R N 0.968 121.486 120.500 0.030 0.000 2.476 132 R HA 0.257 4.597 4.340 -0.000 0.000 0.299 132 R C -0.648 175.667 176.300 0.026 0.000 0.699 132 R CA -0.146 55.972 56.100 0.031 0.000 0.932 132 R CB -0.681 29.636 30.300 0.028 0.000 1.512 132 R HN 0.705 nan 8.270 nan 0.000 0.557 133 N N 0.437 119.152 118.700 0.025 0.000 1.842 133 N HA 0.059 4.799 4.740 -0.000 0.000 0.226 133 N C 0.290 175.812 175.510 0.021 0.000 1.431 133 N CA -0.123 52.940 53.050 0.021 0.000 0.722 133 N CB -0.087 38.412 38.487 0.019 0.000 1.040 133 N HN 0.366 nan 8.380 nan 0.000 0.534 134 I N -0.981 119.603 120.570 0.023 0.000 2.713 134 I HA 0.664 4.834 4.170 -0.000 0.000 0.300 134 I C -2.056 174.073 176.117 0.021 0.000 1.009 134 I CA -2.049 59.265 61.300 0.023 0.000 1.305 134 I CB 0.538 38.554 38.000 0.027 0.000 1.430 134 I HN -0.238 nan 8.210 nan 0.000 0.546 135 P HA 0.093 nan 4.420 nan 0.000 0.271 135 P C 0.060 177.372 177.300 0.020 0.000 1.216 135 P CA -0.205 62.906 63.100 0.018 0.000 0.776 135 P CB 0.967 32.677 31.700 0.015 0.000 0.881 136 V N -0.779 119.146 119.914 0.019 0.000 3.702 136 V HA 0.232 4.352 4.120 -0.000 0.000 0.300 136 V C 1.645 177.751 176.094 0.021 0.000 1.142 136 V CA 0.629 62.940 62.300 0.019 0.000 1.252 136 V CB -1.572 30.260 31.823 0.016 0.000 1.086 136 V HN 1.022 nan 8.190 nan 0.000 0.496 137 G N 0.226 109.040 108.800 0.023 0.000 2.176 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 137 G C 0.267 175.186 174.900 0.031 0.000 0.979 137 G CA 0.232 45.347 45.100 0.026 0.000 0.641 137 G HN 1.222 nan 8.290 nan 0.000 0.530 138 S N 0.624 116.344 115.700 0.033 0.000 2.593 138 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 138 S C 0.602 175.232 174.600 0.048 0.000 1.334 138 S CA 0.498 58.721 58.200 0.038 0.000 1.015 138 S CB 1.418 64.642 63.200 0.040 0.000 0.912 138 S HN 1.191 nan 8.310 nan 0.000 0.541 139 T N -1.133 113.454 114.554 0.055 0.000 2.885 139 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 139 T C -0.035 174.728 174.700 0.105 0.000 1.019 139 T CA -0.783 61.359 62.100 0.071 0.000 1.010 139 T CB 1.077 69.976 68.868 0.052 0.000 1.022 139 T HN 0.590 nan 8.240 nan 0.000 0.466 140 V N -0.667 119.330 119.914 0.138 0.000 3.149 140 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 140 V C 0.134 176.405 176.094 0.295 0.000 1.353 140 V CA -0.694 61.730 62.300 0.206 0.000 1.040 140 V CB 1.660 33.536 31.823 0.088 0.000 1.136 140 V HN 1.229 nan 8.190 nan 0.000 0.477 141 H N -1.042 118.068 119.070 0.066 0.000 3.883 141 H HA 0.438 4.994 4.556 -0.001 0.000 0.263 141 H C -0.041 175.359 175.328 0.121 0.000 1.115 141 H CA 0.389 56.485 56.048 0.080 0.000 1.193 141 H CB 0.125 29.930 29.762 0.072 0.000 1.447 141 H HN 0.808 nan 8.280 nan 0.000 0.831 142 N N 0.438 119.069 118.700 -0.115 0.000 2.961 142 N HA 0.407 5.147 4.740 -0.000 0.000 0.245 142 N C -1.808 173.673 175.510 -0.048 0.000 1.404 142 N CA -0.236 52.810 53.050 -0.007 0.000 0.880 142 N CB 3.123 41.711 38.487 0.169 0.000 1.461 142 N HN -0.030 nan 8.380 nan 0.000 0.510 143 V N 0.863 120.780 119.914 0.004 0.000 3.087 143 V HA 0.524 4.643 4.120 -0.000 0.000 0.306 143 V C -0.880 175.227 176.094 0.022 0.000 1.187 143 V CA -0.742 61.562 62.300 0.007 0.000 0.999 143 V CB 2.111 33.940 31.823 0.011 0.000 1.049 143 V HN 0.673 nan 8.190 nan 0.000 0.431 144 E N 2.277 122.495 120.200 0.030 0.000 2.359 144 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 144 E C -0.382 176.231 176.600 0.022 0.000 0.920 144 E CA -0.920 55.498 56.400 0.030 0.000 0.788 144 E CB 2.253 31.988 29.700 0.059 0.000 1.279 144 E HN 0.451 nan 8.360 nan 0.000 0.438 145 M N 0.080 119.687 119.600 0.012 0.000 2.338 145 M HA 0.209 4.689 4.480 -0.000 0.000 0.276 145 M C -0.118 176.188 176.300 0.010 0.000 1.057 145 M CA 0.650 55.957 55.300 0.013 0.000 1.079 145 M CB 0.430 33.030 32.600 0.001 0.000 1.547 145 M HN 0.334 nan 8.290 nan 0.000 0.549 146 K N 0.023 120.427 120.400 0.006 0.000 2.221 146 K HA 0.327 4.647 4.320 -0.000 0.000 0.243 146 K C -1.930 174.682 176.600 0.020 0.000 0.968 146 K CA -1.720 54.573 56.287 0.010 0.000 0.846 146 K CB 1.773 34.275 32.500 0.004 0.000 1.141 146 K HN -0.302 nan 8.250 nan 0.000 0.434 147 P HA -0.150 nan 4.420 nan 0.000 0.219 147 P C 1.047 178.367 177.300 0.033 0.000 1.146 147 P CA 1.103 64.220 63.100 0.028 0.000 0.808 147 P CB 0.193 31.904 31.700 0.017 0.000 0.779 148 G N -0.809 108.004 108.800 0.022 0.000 2.421 148 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 148 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 148 G C 0.830 175.746 174.900 0.027 0.000 1.143 148 G CA 0.235 45.348 45.100 0.022 0.000 0.784 148 G HN 0.261 nan 8.290 nan 0.000 0.541 149 K N -0.455 119.958 120.400 0.021 0.000 2.118 149 K HA 0.424 4.744 4.320 -0.000 0.000 0.240 149 K C 1.300 177.921 176.600 0.035 0.000 1.035 149 K CA 0.202 56.497 56.287 0.013 0.000 0.899 149 K CB 0.991 33.489 32.500 -0.005 0.000 1.085 149 K HN 0.017 nan 8.250 nan 0.000 0.498 150 G N -0.144 108.656 108.800 -0.000 0.000 2.759 150 G HA2 0.339 4.299 3.960 -0.000 0.000 0.208 150 G HA3 0.339 4.299 3.960 -0.000 0.000 0.208 150 G C 0.333 175.154 174.900 -0.132 0.000 1.076 150 G CA 0.395 45.488 45.100 -0.012 0.000 0.789 150 G HN 1.024 nan 8.290 nan 0.000 0.546 151 G N 0.322 109.052 108.800 -0.116 0.000 2.814 151 G HA2 0.073 4.032 3.960 -0.000 0.000 0.677 151 G HA3 0.073 4.032 3.960 -0.000 0.000 0.677 151 G C 0.129 174.901 174.900 -0.214 0.000 1.429 151 G CA 0.414 45.437 45.100 -0.128 0.000 0.868 151 G HN 1.173 nan 8.290 nan 0.000 0.553 152 Q N -1.753 117.965 119.800 -0.136 0.000 2.028 152 Q HA 0.613 4.953 4.340 -0.000 0.000 0.207 152 Q C 0.092 176.052 176.000 -0.066 0.000 0.776 152 Q CA -0.485 55.245 55.803 -0.122 0.000 1.015 152 Q CB 0.737 29.427 28.738 -0.080 0.000 1.215 152 Q HN 1.002 nan 8.270 nan 0.000 0.445 153 L N 0.978 122.176 121.223 -0.042 0.000 2.342 153 L HA 0.847 5.187 4.340 -0.000 0.000 0.271 153 L C -0.291 176.605 176.870 0.042 0.000 1.008 153 L CA 0.470 55.313 54.840 0.004 0.000 0.818 153 L CB 1.804 43.869 42.059 0.010 0.000 1.296 153 L HN 0.322 nan 8.230 nan 0.000 0.427 154 A N 3.527 126.382 122.820 0.059 0.000 2.800 154 A HA -0.202 4.118 4.320 -0.000 0.000 0.292 154 A C 0.853 178.502 177.584 0.108 0.000 1.474 154 A CA 1.404 53.494 52.037 0.089 0.000 0.744 154 A CB -1.948 17.121 19.000 0.116 0.000 1.044 154 A HN 0.789 nan 8.150 nan 0.000 0.489 155 R N -0.241 120.311 120.500 0.087 0.000 2.427 155 R HA 0.305 4.645 4.340 -0.000 0.000 0.262 155 R C -0.114 176.257 176.300 0.119 0.000 0.943 155 R CA 0.742 56.904 56.100 0.103 0.000 1.081 155 R CB 0.408 30.745 30.300 0.062 0.000 1.166 155 R HN 0.517 nan 8.270 nan 0.000 0.534 156 S N 0.281 116.044 115.700 0.105 0.000 2.556 156 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 156 S C -0.604 173.974 174.600 -0.037 0.000 1.135 156 S CA -1.006 57.270 58.200 0.126 0.000 0.858 156 S CB 1.996 65.280 63.200 0.140 0.000 1.114 156 S HN 0.298 nan 8.310 nan 0.000 0.468 157 A N 1.195 123.767 122.820 -0.413 0.000 2.616 157 A HA 0.411 4.730 4.320 -0.000 0.000 0.242 157 A C 1.182 178.641 177.584 -0.208 0.000 0.987 157 A CA 1.038 52.748 52.037 -0.544 0.000 0.800 157 A CB -1.296 17.061 19.000 -1.072 0.000 0.883 157 A HN 2.346 nan 8.150 nan 0.000 0.496 158 G N 1.744 110.470 108.800 -0.124 0.000 2.797 158 G HA2 0.159 4.118 3.960 -0.000 0.000 0.686 158 G HA3 0.159 4.118 3.960 -0.000 0.000 0.686 158 G C -0.236 174.677 174.900 0.021 0.000 1.452 158 G CA -0.052 45.011 45.100 -0.061 0.000 0.986 158 G HN 1.739 nan 8.290 nan 0.000 0.595 159 T N 1.810 116.383 114.554 0.032 0.000 2.847 159 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 159 T C 0.358 175.121 174.700 0.106 0.000 0.998 159 T CA -0.223 61.932 62.100 0.092 0.000 0.967 159 T CB 1.383 70.303 68.868 0.087 0.000 0.954 159 T HN 0.494 nan 8.240 nan 0.000 0.441 160 Y N 1.871 122.174 120.300 0.004 0.000 2.466 160 Y HA 0.227 4.777 4.550 -0.000 0.000 0.272 160 Y C 1.223 177.127 175.900 0.006 0.000 1.169 160 Y CA -0.208 57.893 58.100 0.002 0.000 1.285 160 Y CB 0.601 39.061 38.460 -0.000 0.000 1.078 160 Y HN 0.379 nan 8.280 nan 0.000 0.523 161 V N 2.204 122.211 119.914 0.154 0.000 2.557 161 V HA -0.144 3.976 4.120 -0.000 0.000 0.301 161 V C 0.211 176.351 176.094 0.077 0.000 1.026 161 V CA 0.305 62.663 62.300 0.098 0.000 1.137 161 V CB 0.611 32.477 31.823 0.072 0.000 0.917 161 V HN 0.241 nan 8.190 nan 0.000 0.484 162 Q N 4.551 124.388 119.800 0.062 0.000 2.241 162 Q HA 0.526 4.866 4.340 -0.000 0.000 0.254 162 Q C -0.781 175.238 176.000 0.031 0.000 0.917 162 Q CA -0.756 55.073 55.803 0.044 0.000 0.919 162 Q CB 1.268 30.030 28.738 0.039 0.000 1.237 162 Q HN 0.726 nan 8.270 nan 0.000 0.434 163 I N 4.838 125.423 120.570 0.026 0.000 2.352 163 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 163 I C 1.116 177.241 176.117 0.013 0.000 1.036 163 I CA -0.404 60.907 61.300 0.017 0.000 1.336 163 I CB 1.166 39.178 38.000 0.019 0.000 1.407 163 I HN 0.646 nan 8.210 nan 0.000 0.497 164 V N 3.196 123.113 119.914 0.005 0.000 3.125 164 V HA 0.557 4.676 4.120 -0.000 0.000 0.249 164 V C 0.723 176.818 176.094 0.001 0.000 1.113 164 V CA 0.636 62.938 62.300 0.003 0.000 1.106 164 V CB -0.033 31.788 31.823 -0.002 0.000 0.768 164 V HN 0.764 nan 8.190 nan 0.000 0.468 165 A N -0.276 122.544 122.820 -0.001 0.000 2.605 165 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 165 A C -0.637 176.949 177.584 0.002 0.000 1.062 165 A CA -0.966 51.072 52.037 0.001 0.000 0.682 165 A CB 1.415 20.414 19.000 -0.002 0.000 1.278 165 A HN 0.324 nan 8.150 nan 0.000 0.410 166 R N -0.307 120.200 120.500 0.012 0.000 2.875 166 R HA 0.702 5.042 4.340 -0.000 0.000 0.251 166 R C -0.937 175.381 176.300 0.030 0.000 1.123 166 R CA -0.521 55.591 56.100 0.021 0.000 1.064 166 R CB 1.075 31.390 30.300 0.025 0.000 1.205 166 R HN 0.752 nan 8.270 nan 0.000 0.503 167 D N -1.663 118.767 120.400 0.050 0.000 2.410 167 D HA 0.156 4.796 4.640 -0.000 0.000 0.275 167 D C 0.593 176.934 176.300 0.070 0.000 1.152 167 D CA 0.559 54.602 54.000 0.072 0.000 0.825 167 D CB 1.345 42.224 40.800 0.132 0.000 1.312 167 D HN 0.782 nan 8.370 nan 0.000 0.532 168 G N 0.718 109.556 108.800 0.063 0.000 2.184 168 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.264 168 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.264 168 G C 0.826 175.766 174.900 0.067 0.000 0.975 168 G CA 0.413 45.545 45.100 0.054 0.000 0.642 168 G HN 0.852 nan 8.290 nan 0.000 0.536 169 A N -2.811 120.070 122.820 0.103 0.000 2.487 169 A HA 0.538 4.857 4.320 -0.000 0.000 0.192 169 A C 0.326 178.046 177.584 0.226 0.000 1.709 169 A CA 1.294 53.400 52.037 0.115 0.000 1.105 169 A CB 0.061 19.102 19.000 0.068 0.000 1.081 169 A HN 1.307 nan 8.150 nan 0.000 0.445 170 Y N -0.178 120.138 120.300 0.028 0.000 3.049 170 Y HA 0.214 4.764 4.550 -0.000 0.000 0.300 170 Y C 0.416 176.332 175.900 0.027 0.000 0.984 170 Y CA -0.387 57.732 58.100 0.032 0.000 1.254 170 Y CB 0.269 38.736 38.460 0.011 0.000 1.406 170 Y HN 0.591 nan 8.280 nan 0.000 0.585 171 V N 1.523 121.486 119.914 0.082 0.000 2.923 171 V HA -0.017 4.102 4.120 -0.000 0.000 0.286 171 V C 0.207 176.266 176.094 -0.058 0.000 1.376 171 V CA 1.127 63.434 62.300 0.012 0.000 1.423 171 V CB -0.383 31.457 31.823 0.029 0.000 0.865 171 V HN 0.375 nan 8.190 nan 0.000 0.514 172 T N 7.807 122.325 114.554 -0.061 0.000 2.767 172 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 172 T C -0.085 174.591 174.700 -0.040 0.000 0.973 172 T CA -0.422 61.630 62.100 -0.080 0.000 0.996 172 T CB 0.892 69.708 68.868 -0.087 0.000 0.927 172 T HN 0.673 nan 8.240 nan 0.000 0.456 173 L N 2.442 123.643 121.223 -0.037 0.000 2.333 173 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 173 L C 0.375 177.237 176.870 -0.014 0.000 1.010 173 L CA -1.185 53.647 54.840 -0.013 0.000 0.818 173 L CB 2.104 44.161 42.059 -0.003 0.000 1.306 173 L HN 0.432 nan 8.230 nan 0.000 0.430 174 R N 2.324 122.823 120.500 -0.002 0.000 2.233 174 R HA 0.474 4.814 4.340 -0.000 0.000 0.334 174 R C -0.236 176.064 176.300 0.000 0.000 1.037 174 R CA -0.500 55.597 56.100 -0.004 0.000 0.920 174 R CB 0.442 30.743 30.300 0.003 0.000 1.137 174 R HN 0.578 nan 8.270 nan 0.000 0.492 175 L N 3.300 124.518 121.223 -0.009 0.000 2.332 175 L HA 0.017 4.356 4.340 -0.000 0.000 0.219 175 L C 1.464 178.324 176.870 -0.015 0.000 1.199 175 L CA 0.335 55.171 54.840 -0.007 0.000 0.830 175 L CB 0.164 42.216 42.059 -0.013 0.000 1.192 175 L HN 0.650 nan 8.230 nan 0.000 0.571 176 R N -0.890 119.602 120.500 -0.014 0.000 2.317 176 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 176 R C 0.809 177.070 176.300 -0.065 0.000 0.914 176 R CA 0.125 56.207 56.100 -0.030 0.000 1.060 176 R CB 0.194 30.500 30.300 0.010 0.000 1.015 176 R HN 0.454 nan 8.270 nan 0.000 0.498 177 S N -0.600 115.068 115.700 -0.053 0.000 2.730 177 S HA 0.211 4.681 4.470 -0.000 0.000 0.244 177 S C 0.934 175.500 174.600 -0.057 0.000 1.022 177 S CA 0.289 58.454 58.200 -0.057 0.000 1.014 177 S CB 1.607 64.786 63.200 -0.035 0.000 0.963 177 S HN 0.572 nan 8.310 nan 0.000 0.540 178 G N 2.393 111.158 108.800 -0.059 0.000 2.179 178 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 178 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 178 G C -0.267 174.613 174.900 -0.034 0.000 0.977 178 G CA 0.001 45.070 45.100 -0.052 0.000 0.641 178 G HN 0.583 nan 8.290 nan 0.000 0.533 179 E N 0.583 120.766 120.200 -0.029 0.000 2.392 179 E HA 0.443 4.793 4.350 -0.000 0.000 0.264 179 E C 0.486 177.072 176.600 -0.024 0.000 1.024 179 E CA -0.027 56.359 56.400 -0.024 0.000 0.903 179 E CB 0.493 30.182 29.700 -0.019 0.000 0.963 179 E HN 0.155 nan 8.360 nan 0.000 0.432 180 M N 2.543 122.126 119.600 -0.028 0.000 2.180 180 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 180 M C -0.337 175.934 176.300 -0.048 0.000 1.125 180 M CA -0.622 54.655 55.300 -0.038 0.000 1.031 180 M CB 0.819 33.395 32.600 -0.040 0.000 1.623 180 M HN 0.405 nan 8.290 nan 0.000 0.451 181 R N 2.510 122.972 120.500 -0.064 0.000 2.564 181 R HA 0.440 4.780 4.340 -0.000 0.000 0.284 181 R C -1.434 174.777 176.300 -0.148 0.000 1.031 181 R CA -0.464 55.592 56.100 -0.073 0.000 0.904 181 R CB 1.254 31.535 30.300 -0.032 0.000 1.199 181 R HN 0.339 nan 8.270 nan 0.000 0.443 182 K N 3.450 123.680 120.400 -0.282 0.000 2.285 182 K HA 0.381 4.700 4.320 -0.000 0.000 0.286 182 K C -0.730 175.665 176.600 -0.341 0.000 1.072 182 K CA -0.508 55.404 56.287 -0.625 0.000 0.913 182 K CB 1.532 33.014 32.500 -1.696 0.000 1.067 182 K HN 0.369 nan 8.250 nan 0.000 0.479 183 V N 3.468 123.323 119.914 -0.097 0.000 2.540 183 V HA 0.099 4.218 4.120 -0.000 0.000 0.302 183 V C 1.008 177.245 176.094 0.238 0.000 1.035 183 V CA -0.672 61.691 62.300 0.104 0.000 0.873 183 V CB 1.816 33.669 31.823 0.049 0.000 0.992 183 V HN 0.595 nan 8.190 nan 0.000 0.428 184 E N 3.594 123.961 120.200 0.278 0.000 2.204 184 E HA -0.044 4.305 4.350 -0.000 0.000 0.194 184 E C 1.563 178.253 176.600 0.151 0.000 0.989 184 E CA 1.076 57.629 56.400 0.254 0.000 0.824 184 E CB -0.197 29.610 29.700 0.178 0.000 0.756 184 E HN 1.154 nan 8.360 nan 0.000 0.477 185 A N 0.629 123.515 122.820 0.110 0.000 3.141 185 A HA -0.214 4.106 4.320 -0.000 0.000 0.242 185 A C 0.107 177.726 177.584 0.059 0.000 1.313 185 A CA 1.206 53.292 52.037 0.081 0.000 1.060 185 A CB -2.018 17.036 19.000 0.090 0.000 1.153 185 A HN 0.276 nan 8.150 nan 0.000 0.847 186 D N -0.703 119.728 120.400 0.051 0.000 2.837 186 D HA 0.449 5.089 4.640 -0.000 0.000 0.340 186 D C -0.409 175.909 176.300 0.030 0.000 1.451 186 D CA 0.657 54.679 54.000 0.037 0.000 0.798 186 D CB 0.680 41.500 40.800 0.033 0.000 1.169 186 D HN 1.003 nan 8.370 nan 0.000 0.449 187 C N -0.367 118.952 119.300 0.032 0.000 2.811 187 C HA 0.557 5.017 4.460 -0.000 0.000 0.352 187 C C -0.327 174.679 174.990 0.027 0.000 1.098 187 C CA -1.372 57.663 59.018 0.028 0.000 1.295 187 C CB 1.690 29.448 27.740 0.030 0.000 1.758 187 C HN 0.028 nan 8.230 nan 0.000 0.488 188 R N 2.040 122.555 120.500 0.026 0.000 2.459 188 R HA 0.445 4.785 4.340 -0.000 0.000 0.301 188 R C 0.537 176.840 176.300 0.005 0.000 1.286 188 R CA 0.091 56.201 56.100 0.017 0.000 1.046 188 R CB -0.260 30.051 30.300 0.017 0.000 1.071 188 R HN 0.996 nan 8.270 nan 0.000 0.512 189 A N 3.003 125.823 122.820 -0.000 0.000 2.454 189 A HA 0.328 4.647 4.320 -0.000 0.000 0.260 189 A C 0.074 177.632 177.584 -0.045 0.000 1.106 189 A CA -0.038 51.987 52.037 -0.020 0.000 0.780 189 A CB 0.309 19.313 19.000 0.006 0.000 1.044 189 A HN 0.547 nan 8.150 nan 0.000 0.498 190 T N 3.452 117.914 114.554 -0.152 0.000 2.859 190 T HA 0.544 4.893 4.350 -0.000 0.000 0.281 190 T C 0.143 174.844 174.700 0.002 0.000 1.005 190 T CA -0.380 61.618 62.100 -0.171 0.000 1.025 190 T CB 0.939 69.550 68.868 -0.428 0.000 0.977 190 T HN 0.463 nan 8.240 nan 0.000 0.458 191 L N 1.935 123.309 121.223 0.253 0.000 2.439 191 L HA 0.631 4.970 4.340 -0.000 0.000 0.261 191 L C 1.179 178.201 176.870 0.254 0.000 1.153 191 L CA -0.309 54.666 54.840 0.226 0.000 0.808 191 L CB 0.131 42.263 42.059 0.122 0.000 1.126 191 L HN 1.024 nan 8.230 nan 0.000 0.460 192 G N 1.304 110.183 108.800 0.132 0.000 2.785 192 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.685 192 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.685 192 G C -0.485 174.447 174.900 0.055 0.000 1.480 192 G CA -0.758 44.367 45.100 0.041 0.000 0.915 192 G HN 0.681 nan 8.290 nan 0.000 0.576 193 E N -1.025 119.175 120.200 0.001 0.000 2.438 193 E HA 0.267 4.617 4.350 -0.000 0.000 0.261 193 E C 1.004 177.585 176.600 -0.031 0.000 1.103 193 E CA -0.072 56.335 56.400 0.011 0.000 0.959 193 E CB 1.189 30.873 29.700 -0.025 0.000 0.958 193 E HN 0.752 nan 8.360 nan 0.000 0.447 194 V N 2.064 122.006 119.914 0.048 0.000 2.740 194 V HA 0.139 4.259 4.120 -0.000 0.000 0.303 194 V C 0.818 176.890 176.094 -0.036 0.000 1.054 194 V CA 0.579 62.898 62.300 0.031 0.000 1.106 194 V CB 0.713 32.599 31.823 0.104 0.000 0.957 194 V HN 0.745 nan 8.190 nan 0.000 0.486 195 G N 4.845 113.617 108.800 -0.048 0.000 2.825 195 G HA2 0.111 4.070 3.960 -0.000 0.000 0.241 195 G HA3 0.111 4.070 3.960 -0.000 0.000 0.241 195 G C 0.033 174.892 174.900 -0.068 0.000 1.239 195 G CA 0.544 45.615 45.100 -0.048 0.000 0.859 195 G HN 1.448 nan 8.290 nan 0.000 0.598 196 N N -2.550 116.115 118.700 -0.059 0.000 6.190 196 N HA 0.029 4.769 4.740 -0.000 0.000 0.396 196 N C 0.038 175.471 175.510 -0.127 0.000 1.008 196 N CA 0.924 53.926 53.050 -0.079 0.000 2.116 196 N CB -0.662 37.756 38.487 -0.114 0.000 0.691 196 N HN 1.490 nan 8.380 nan 0.000 0.575 197 A N -0.561 122.193 122.820 -0.109 0.000 2.449 197 A HA 0.193 4.513 4.320 -0.000 0.000 0.238 197 A C 0.229 177.790 177.584 -0.039 0.000 1.009 197 A CA -0.304 51.670 52.037 -0.105 0.000 1.136 197 A CB 0.188 19.136 19.000 -0.086 0.000 1.152 197 A HN 0.579 nan 8.150 nan 0.000 0.469 198 E N -0.010 120.202 120.200 0.020 0.000 2.474 198 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 198 E C -0.170 176.557 176.600 0.213 0.000 1.039 198 E CA -0.109 56.358 56.400 0.112 0.000 0.881 198 E CB -0.013 29.769 29.700 0.135 0.000 0.970 198 E HN 0.634 nan 8.360 nan 0.000 0.486 199 H N 0.623 119.711 119.070 0.030 0.000 2.770 199 H HA 0.138 4.693 4.556 -0.000 0.000 0.315 199 H C 0.868 176.216 175.328 0.033 0.000 1.127 199 H CA 0.261 56.327 56.048 0.030 0.000 1.155 199 H CB -0.652 29.128 29.762 0.030 0.000 1.397 199 H HN 0.275 nan 8.280 nan 0.000 0.538 200 M N -2.719 116.959 119.600 0.131 0.000 3.407 200 M HA 0.214 4.694 4.480 -0.000 0.000 0.510 200 M C -0.795 175.545 176.300 0.066 0.000 1.531 200 M CA 0.330 55.682 55.300 0.087 0.000 0.783 200 M CB 0.517 33.165 32.600 0.080 0.000 1.750 200 M HN 0.035 nan 8.290 nan 0.000 0.609 201 L N 1.449 122.713 121.223 0.070 0.000 3.259 201 L HA 0.463 4.803 4.340 -0.000 0.000 0.292 201 L C -0.106 176.795 176.870 0.051 0.000 1.219 201 L CA -0.236 54.637 54.840 0.054 0.000 1.035 201 L CB 0.532 42.622 42.059 0.052 0.000 1.424 201 L HN 0.370 nan 8.230 nan 0.000 0.603 202 R N -0.333 120.199 120.500 0.052 0.000 2.799 202 R HA 0.668 5.008 4.340 -0.000 0.000 0.270 202 R C -0.232 176.088 176.300 0.033 0.000 1.010 202 R CA -0.688 55.439 56.100 0.045 0.000 0.916 202 R CB 1.849 32.180 30.300 0.052 0.000 1.228 202 R HN -0.181 nan 8.270 nan 0.000 0.469 203 V N -1.849 118.080 119.914 0.025 0.000 3.399 203 V HA 0.335 4.454 4.120 -0.000 0.000 0.357 203 V C 0.201 176.290 176.094 -0.009 0.000 1.480 203 V CA -0.532 61.772 62.300 0.006 0.000 1.263 203 V CB -1.155 30.671 31.823 0.005 0.000 1.103 203 V HN 0.882 nan 8.190 nan 0.000 0.533 204 L N 0.062 121.283 121.223 -0.003 0.000 7.836 204 L HA -0.077 4.262 4.340 -0.000 0.000 0.064 204 L C 1.287 178.164 176.870 0.011 0.000 1.275 204 L CA 1.088 55.917 54.840 -0.018 0.000 1.424 204 L CB -1.897 40.118 42.059 -0.073 0.000 2.916 204 L HN 0.584 nan 8.230 nan 0.000 1.197 205 G N -0.818 107.983 108.800 0.001 0.000 4.469 205 G HA2 0.248 4.207 3.960 -0.000 0.000 0.183 205 G HA3 0.248 4.207 3.960 -0.000 0.000 0.183 205 G C -0.470 174.446 174.900 0.026 0.000 0.797 205 G CA 0.466 45.594 45.100 0.046 0.000 0.770 205 G HN 0.855 nan 8.290 nan 0.000 0.484 206 K N -1.761 118.622 120.400 -0.027 0.000 2.614 206 K HA 0.763 5.082 4.320 -0.000 0.000 0.293 206 K C 0.875 177.412 176.600 -0.104 0.000 1.045 206 K CA -0.227 56.036 56.287 -0.040 0.000 0.880 206 K CB 0.985 33.488 32.500 0.006 0.000 1.552 206 K HN 0.286 nan 8.250 nan 0.000 0.404 207 A N 0.415 123.175 122.820 -0.100 0.000 1.968 207 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 207 A C 1.963 179.425 177.584 -0.204 0.000 1.169 207 A CA 1.788 53.744 52.037 -0.134 0.000 0.638 207 A CB -1.264 17.680 19.000 -0.092 0.000 0.812 207 A HN 0.824 nan 8.150 nan 0.000 0.446 208 G N -0.287 108.403 108.800 -0.183 0.000 2.432 208 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 208 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 208 G C 1.673 176.033 174.900 -0.899 0.000 1.135 208 G CA 1.271 46.212 45.100 -0.265 0.000 0.767 208 G HN 0.735 nan 8.290 nan 0.000 0.550 209 A N 0.913 123.289 122.820 -0.740 0.000 1.940 209 A HA 0.273 4.592 4.320 -0.000 0.000 0.219 209 A C 2.640 179.544 177.584 -1.133 0.000 1.176 209 A CA 2.311 53.797 52.037 -0.919 0.000 0.631 209 A CB -0.478 18.352 19.000 -0.284 0.000 0.814 209 A HN 0.799 nan 8.150 nan 0.000 0.446 210 A N -1.702 120.704 122.820 -0.690 0.000 2.169 210 A HA 0.168 4.488 4.320 -0.000 0.000 0.210 210 A C 2.103 179.421 177.584 -0.444 0.000 1.168 210 A CA 0.305 52.062 52.037 -0.465 0.000 0.813 210 A CB -0.211 18.626 19.000 -0.272 0.000 0.861 210 A HN 0.371 nan 8.150 nan 0.000 0.481 211 R N -0.163 120.034 120.500 -0.505 0.000 2.082 211 R HA -0.205 4.134 4.340 -0.000 0.000 0.234 211 R C 1.813 178.017 176.300 -0.161 0.000 1.136 211 R CA 2.017 57.957 56.100 -0.268 0.000 0.935 211 R CB -0.799 29.409 30.300 -0.153 0.000 0.842 211 R HN 0.895 nan 8.270 nan 0.000 0.430 212 W N 1.103 122.403 121.300 0.000 0.000 3.216 212 W HA 0.076 4.736 4.660 0.000 0.000 0.247 212 W C 0.455 177.036 176.519 0.103 0.000 1.326 212 W CA -0.195 57.139 57.345 -0.019 0.000 1.564 212 W CB 0.038 29.506 29.460 0.014 0.000 1.113 212 W HN -0.168 nan 8.180 nan 0.000 0.722 213 R N 1.412 121.851 120.500 -0.103 0.000 2.586 213 R HA 0.324 4.664 4.340 -0.000 0.000 0.336 213 R C 0.598 176.891 176.300 -0.011 0.000 1.060 213 R CA 0.284 56.390 56.100 0.009 0.000 1.079 213 R CB -0.086 30.152 30.300 -0.103 0.000 1.317 213 R HN 0.240 nan 8.270 nan 0.000 0.568 214 G N 0.619 109.414 108.800 -0.008 0.000 3.153 214 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 214 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 214 G C -0.906 173.977 174.900 -0.028 0.000 0.995 214 G CA -0.259 44.841 45.100 0.000 0.000 0.783 214 G HN 0.175 nan 8.290 nan 0.000 0.551 215 V N 3.659 123.564 119.914 -0.016 0.000 3.236 215 V HA 0.873 4.993 4.120 -0.000 0.000 0.287 215 V C -0.490 175.614 176.094 0.017 0.000 1.491 215 V CA -1.004 61.284 62.300 -0.021 0.000 1.037 215 V CB 2.367 34.138 31.823 -0.086 0.000 1.160 215 V HN 1.197 nan 8.190 nan 0.000 0.453 216 R N 4.105 124.639 120.500 0.057 0.000 2.575 216 R HA 0.603 4.943 4.340 -0.000 0.000 0.293 216 R C -2.690 173.635 176.300 0.042 0.000 0.983 216 R CA -1.665 54.471 56.100 0.059 0.000 0.887 216 R CB 2.641 32.999 30.300 0.097 0.000 1.184 216 R HN 0.536 nan 8.270 nan 0.000 0.445 217 P HA 0.047 nan 4.420 nan 0.000 0.271 217 P C -0.718 176.552 177.300 -0.051 0.000 1.244 217 P CA -0.161 62.894 63.100 -0.074 0.000 0.793 217 P CB 0.641 32.309 31.700 -0.053 0.000 0.984 218 T N 0.207 114.700 114.554 -0.102 0.000 2.792 218 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 218 T C -0.162 174.519 174.700 -0.032 0.000 0.990 218 T CA -0.423 61.650 62.100 -0.045 0.000 0.960 218 T CB 0.852 69.650 68.868 -0.117 0.000 0.939 218 T HN 0.075 nan 8.240 nan 0.000 0.439 219 V N 3.699 123.607 119.914 -0.010 0.000 2.732 219 V HA 0.523 4.642 4.120 -0.000 0.000 0.310 219 V C 0.364 176.430 176.094 -0.047 0.000 1.053 219 V CA -1.239 61.045 62.300 -0.027 0.000 0.957 219 V CB 1.746 33.557 31.823 -0.020 0.000 1.018 219 V HN 0.740 nan 8.190 nan 0.000 0.452 220 R N 1.680 122.147 120.500 -0.056 0.000 2.490 220 R HA 0.403 4.743 4.340 -0.000 0.000 0.278 220 R C 1.442 177.677 176.300 -0.108 0.000 1.069 220 R CA 0.184 56.234 56.100 -0.084 0.000 1.080 220 R CB 0.753 31.017 30.300 -0.062 0.000 1.030 220 R HN 0.943 nan 8.270 nan 0.000 0.491 221 G N 0.081 108.736 108.800 -0.242 0.000 2.421 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 221 G C 1.265 176.224 174.900 0.099 0.000 1.171 221 G CA 1.127 45.983 45.100 -0.407 0.000 0.775 221 G HN 0.608 nan 8.290 nan 0.000 0.543 222 T N 0.693 115.382 114.554 0.225 0.000 3.052 222 T HA 0.169 4.519 4.350 -0.000 0.000 0.270 222 T C 1.685 176.493 174.700 0.180 0.000 1.147 222 T CA 1.527 63.817 62.100 0.317 0.000 1.089 222 T CB -0.334 68.561 68.868 0.044 0.000 0.875 222 T HN 0.322 nan 8.240 nan 0.000 0.541 223 A N -0.571 122.304 122.820 0.091 0.000 2.630 223 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 223 A C 1.098 178.704 177.584 0.037 0.000 1.267 223 A CA -0.418 51.648 52.037 0.049 0.000 0.950 223 A CB 0.030 19.037 19.000 0.011 0.000 1.144 223 A HN 0.560 nan 8.150 nan 0.000 0.527 224 M N -1.522 118.107 119.600 0.049 0.000 2.260 224 M HA 0.302 4.782 4.480 -0.000 0.000 0.189 224 M C -0.346 175.977 176.300 0.039 0.000 1.833 224 M CA 0.505 55.824 55.300 0.032 0.000 1.037 224 M CB 0.566 33.180 32.600 0.022 0.000 1.463 224 M HN 0.275 nan 8.290 nan 0.000 0.594 225 N N -0.237 118.491 118.700 0.047 0.000 2.494 225 N HA 0.304 5.043 4.740 -0.000 0.000 0.270 225 N C -2.370 173.174 175.510 0.056 0.000 1.285 225 N CA -1.389 51.687 53.050 0.042 0.000 0.812 225 N CB 2.155 40.655 38.487 0.022 0.000 1.557 225 N HN -0.150 nan 8.380 nan 0.000 0.487 226 P HA -0.308 nan 4.420 nan 0.000 0.222 226 P C 1.380 178.670 177.300 -0.017 0.000 1.159 226 P CA 2.064 65.166 63.100 0.003 0.000 0.920 226 P CB -0.183 31.503 31.700 -0.022 0.000 0.793 227 V N -2.226 117.680 119.914 -0.014 0.000 2.594 227 V HA -0.170 3.949 4.120 -0.000 0.000 0.253 227 V C 1.909 177.993 176.094 -0.016 0.000 1.069 227 V CA 2.351 64.637 62.300 -0.024 0.000 1.082 227 V CB -1.498 30.314 31.823 -0.019 0.000 0.680 227 V HN 0.002 nan 8.190 nan 0.000 0.469 228 D N -0.533 119.874 120.400 0.011 0.000 2.271 228 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 228 D C 0.655 177.002 176.300 0.079 0.000 0.967 228 D CA 1.358 55.371 54.000 0.022 0.000 0.867 228 D CB 0.224 41.038 40.800 0.023 0.000 0.960 228 D HN 0.856 nan 8.370 nan 0.000 0.509 229 H N -1.291 117.758 119.070 -0.035 0.000 3.057 229 H HA 0.141 4.696 4.556 -0.002 0.000 0.295 229 H C -2.997 172.307 175.328 -0.040 0.000 1.131 229 H CA -1.043 54.974 56.048 -0.052 0.000 1.560 229 H CB 1.915 31.659 29.762 -0.029 0.000 2.108 229 H HN -0.264 nan 8.280 nan 0.000 0.487 230 P HA 0.281 nan 4.420 nan 0.000 0.300 230 P C -0.788 176.039 177.300 -0.788 0.000 1.356 230 P CA -0.164 62.696 63.100 -0.401 0.000 0.823 230 P CB 1.323 32.775 31.700 -0.413 0.000 0.934 231 H N 1.453 120.450 119.070 -0.122 0.000 3.838 231 H HA 0.358 4.913 4.556 -0.001 0.000 0.255 231 H C 0.958 176.241 175.328 -0.074 0.000 1.074 231 H CA 0.831 56.750 56.048 -0.214 0.000 1.143 231 H CB 0.749 30.412 29.762 -0.166 0.000 1.479 231 H HN 0.715 nan 8.280 nan 0.000 0.644 232 G N -0.393 108.452 108.800 0.075 0.000 2.655 232 G HA2 0.367 4.326 3.960 -0.000 0.000 0.680 232 G HA3 0.367 4.326 3.960 -0.000 0.000 0.680 232 G C -0.185 174.805 174.900 0.150 0.000 1.302 232 G CA -0.305 44.851 45.100 0.094 0.000 0.872 232 G HN 0.950 nan 8.290 nan 0.000 0.540 233 G N -1.611 107.256 108.800 0.111 0.000 2.341 233 G HA2 0.750 4.709 3.960 -0.000 0.000 0.300 233 G HA3 0.750 4.709 3.960 -0.000 0.000 0.300 233 G C 0.308 175.245 174.900 0.062 0.000 1.706 233 G CA 1.420 46.581 45.100 0.102 0.000 0.916 233 G HN 3.014 nan 8.290 nan 0.000 0.716 234 G N 0.342 109.171 108.800 0.048 0.000 2.379 234 G HA2 0.535 4.494 3.960 -0.000 0.000 0.609 234 G HA3 0.535 4.494 3.960 -0.000 0.000 0.609 234 G C 0.095 175.010 174.900 0.026 0.000 1.484 234 G CA 0.486 45.605 45.100 0.031 0.000 0.921 234 G HN 1.918 nan 8.290 nan 0.000 0.658 235 E N -0.506 119.703 120.200 0.016 0.000 2.328 235 E HA -0.097 4.253 4.350 -0.000 0.000 0.233 235 E C 1.264 177.869 176.600 0.008 0.000 1.219 235 E CA 2.213 58.620 56.400 0.011 0.000 0.717 235 E CB -1.130 28.576 29.700 0.011 0.000 1.210 235 E HN 2.715 nan 8.360 nan 0.000 0.381 236 G N 0.044 108.848 108.800 0.006 0.000 2.594 236 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 236 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 236 G C -0.572 174.338 174.900 0.017 0.000 1.163 236 G CA -0.209 44.891 45.100 0.001 0.000 1.074 236 G HN 0.246 nan 8.290 nan 0.000 0.589 237 R N 0.559 121.075 120.500 0.026 0.000 2.837 237 R HA 0.289 4.629 4.340 -0.000 0.000 0.245 237 R C -0.457 175.921 176.300 0.130 0.000 1.712 237 R CA -0.564 55.571 56.100 0.058 0.000 1.539 237 R CB 0.383 30.669 30.300 -0.025 0.000 1.490 237 R HN 0.484 nan 8.270 nan 0.000 0.667 238 N N 0.938 119.728 118.700 0.150 0.000 2.407 238 N HA 0.167 4.906 4.740 -0.000 0.000 0.250 238 N C -0.664 175.042 175.510 0.326 0.000 1.236 238 N CA 0.947 54.104 53.050 0.178 0.000 0.879 238 N CB 0.427 38.979 38.487 0.109 0.000 1.088 238 N HN 0.309 nan 8.380 nan 0.000 0.450 239 F N -0.634 119.356 119.950 0.067 0.000 4.691 239 F HA 0.377 4.903 4.527 -0.002 0.000 0.326 239 F C 0.846 176.682 175.800 0.060 0.000 0.930 239 F CA 0.451 58.513 58.000 0.103 0.000 0.817 239 F CB -0.202 38.836 39.000 0.063 0.000 2.040 239 F HN 0.461 nan 8.300 nan 0.000 0.449 240 G N 2.104 111.194 108.800 0.484 0.000 2.179 240 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 240 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 240 G C -0.276 174.690 174.900 0.111 0.000 0.977 240 G CA 0.332 45.577 45.100 0.242 0.000 0.641 240 G HN 0.416 nan 8.290 nan 0.000 0.533 241 K N 0.801 121.167 120.400 -0.056 0.000 2.130 241 K HA 0.413 4.732 4.320 -0.000 0.000 0.268 241 K C 0.139 176.637 176.600 -0.169 0.000 0.983 241 K CA -0.921 55.244 56.287 -0.204 0.000 0.893 241 K CB 0.921 33.185 32.500 -0.393 0.000 1.066 241 K HN 0.341 nan 8.250 nan 0.000 0.450 242 H N 2.959 122.004 119.070 -0.042 0.000 2.871 242 H HA 0.043 4.599 4.556 0.001 0.000 0.355 242 H C -1.906 173.402 175.328 -0.033 0.000 1.092 242 H CA -0.846 55.201 56.048 -0.002 0.000 1.420 242 H CB 0.271 30.030 29.762 -0.005 0.000 1.400 242 H HN 0.384 nan 8.280 nan 0.000 0.604 243 P HA 0.102 nan 4.420 nan 0.000 0.277 243 P C -0.579 176.762 177.300 0.069 0.000 1.240 243 P CA -0.402 62.783 63.100 0.141 0.000 0.798 243 P CB 1.296 33.103 31.700 0.179 0.000 0.979 244 V N -1.617 118.322 119.914 0.041 0.000 2.823 244 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 244 V C 0.516 176.705 176.094 0.158 0.000 1.072 244 V CA -0.810 61.482 62.300 -0.015 0.000 0.937 244 V CB 0.931 32.616 31.823 -0.231 0.000 1.013 244 V HN 0.765 nan 8.190 nan 0.000 0.430 245 T N 0.979 115.641 114.554 0.179 0.000 2.649 245 T HA 0.161 4.511 4.350 -0.000 0.000 0.337 245 T C -1.493 173.335 174.700 0.212 0.000 1.070 245 T CA 0.351 62.610 62.100 0.265 0.000 1.052 245 T CB -0.341 68.741 68.868 0.358 0.000 0.994 245 T HN 0.629 nan 8.240 nan 0.000 0.544 246 P HA -0.034 nan 4.420 nan 0.000 0.218 246 P C 0.939 177.943 177.300 -0.494 0.000 1.148 246 P CA 1.203 64.122 63.100 -0.301 0.000 0.822 246 P CB -0.011 31.106 31.700 -0.973 0.000 0.784 247 W N -1.262 120.056 121.300 0.030 0.000 3.388 247 W HA 0.343 5.005 4.660 0.002 0.000 0.324 247 W C 0.968 177.461 176.519 -0.043 0.000 1.250 247 W CA 0.682 58.023 57.345 -0.008 0.000 1.809 247 W CB -0.620 28.838 29.460 -0.003 0.000 1.083 247 W HN 0.138 nan 8.180 nan 0.000 0.685 248 G N 0.930 109.725 108.800 -0.008 0.000 2.143 248 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 248 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 248 G C -0.235 174.652 174.900 -0.022 0.000 0.991 248 G CA 0.191 45.240 45.100 -0.085 0.000 0.689 248 G HN 0.019 nan 8.290 nan 0.000 0.522 249 V N 1.192 121.140 119.914 0.057 0.000 2.630 249 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 249 V C 0.817 176.946 176.094 0.059 0.000 1.046 249 V CA -1.322 61.018 62.300 0.066 0.000 0.934 249 V CB 1.808 33.699 31.823 0.114 0.000 1.003 249 V HN 0.358 nan 8.190 nan 0.000 0.451 250 Q N 1.286 121.111 119.800 0.041 0.000 2.469 250 Q HA 0.053 4.393 4.340 -0.000 0.000 0.279 250 Q C 0.857 176.906 176.000 0.083 0.000 1.097 250 Q CA 0.532 56.370 55.803 0.058 0.000 0.951 250 Q CB 0.295 29.058 28.738 0.042 0.000 1.297 250 Q HN 0.855 nan 8.270 nan 0.000 0.465 251 T N 0.426 115.039 114.554 0.098 0.000 3.001 251 T HA 0.135 4.484 4.350 -0.000 0.000 0.251 251 T C 0.026 174.775 174.700 0.083 0.000 1.040 251 T CA 0.395 62.562 62.100 0.111 0.000 0.985 251 T CB 0.488 69.436 68.868 0.134 0.000 1.011 251 T HN 0.276 nan 8.240 nan 0.000 0.509 252 K N 0.451 120.892 120.400 0.069 0.000 2.532 252 K HA 0.555 4.875 4.320 -0.000 0.000 0.265 252 K C -0.601 176.024 176.600 0.042 0.000 0.948 252 K CA -0.914 55.406 56.287 0.055 0.000 0.842 252 K CB 2.514 35.050 32.500 0.060 0.000 1.392 252 K HN 0.149 nan 8.250 nan 0.000 0.436 253 G N 3.171 111.989 108.800 0.031 0.000 3.285 253 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 253 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 253 G C -0.821 174.088 174.900 0.015 0.000 0.938 253 G CA 0.240 45.354 45.100 0.022 0.000 0.778 253 G HN 0.882 nan 8.290 nan 0.000 0.515 254 K N -0.238 120.168 120.400 0.009 0.000 9.863 254 K HA 0.181 4.501 4.320 -0.000 0.000 1.116 254 K C -1.574 175.027 176.600 0.002 0.000 0.987 254 K CA -1.055 55.235 56.287 0.004 0.000 0.769 254 K CB -0.280 32.221 32.500 0.003 0.000 1.375 254 K HN 0.740 nan 8.250 nan 0.000 0.562 255 K N 0.813 121.212 120.400 -0.002 0.000 2.443 255 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 255 K C -0.994 175.602 176.600 -0.007 0.000 0.972 255 K CA -0.507 55.778 56.287 -0.003 0.000 0.833 255 K CB 2.160 34.658 32.500 -0.003 0.000 1.317 255 K HN 0.854 nan 8.250 nan 0.000 0.441 256 T N -0.883 113.665 114.554 -0.010 0.000 2.881 256 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 256 T C -0.775 173.916 174.700 -0.015 0.000 0.990 256 T CA -0.856 61.235 62.100 -0.015 0.000 0.976 256 T CB 1.486 70.341 68.868 -0.021 0.000 0.970 256 T HN 0.574 nan 8.240 nan 0.000 0.438 257 R N 1.639 122.131 120.500 -0.014 0.000 4.287 257 R HA 0.495 4.835 4.340 -0.000 0.000 0.240 257 R C -1.353 174.942 176.300 -0.008 0.000 1.008 257 R CA -0.208 55.885 56.100 -0.011 0.000 1.248 257 R CB 0.327 30.624 30.300 -0.005 0.000 1.227 257 R HN 0.609 nan 8.270 nan 0.000 0.590 258 S N 2.950 118.645 115.700 -0.008 0.000 3.029 258 S HA 0.158 4.628 4.470 -0.000 0.000 0.244 258 S C 0.323 174.920 174.600 -0.005 0.000 0.814 258 S CA -0.505 57.691 58.200 -0.007 0.000 1.148 258 S CB 0.041 63.234 63.200 -0.012 0.000 1.253 258 S HN 0.648 nan 8.310 nan 0.000 0.555 259 N N 2.762 121.461 118.700 -0.002 0.000 2.084 259 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 259 N C 0.074 175.589 175.510 0.009 0.000 1.030 259 N CA 1.023 54.073 53.050 -0.000 0.000 0.849 259 N CB -0.127 38.361 38.487 0.002 0.000 1.012 259 N HN 0.447 nan 8.380 nan 0.000 0.423 260 K N -0.973 119.438 120.400 0.019 0.000 3.192 260 K HA -0.218 4.102 4.320 -0.000 0.000 0.278 260 K C 0.758 177.385 176.600 0.044 0.000 1.164 260 K CA 0.819 57.122 56.287 0.027 0.000 0.816 260 K CB -0.898 31.612 32.500 0.018 0.000 1.256 260 K HN 0.302 nan 8.250 nan 0.000 0.497 261 R N -0.964 119.570 120.500 0.058 0.000 2.709 261 R HA -0.030 4.310 4.340 -0.000 0.000 0.200 261 R C 1.716 178.100 176.300 0.140 0.000 0.974 261 R CA 0.854 57.010 56.100 0.093 0.000 1.416 261 R CB 0.084 30.419 30.300 0.057 0.000 1.709 261 R HN 0.241 nan 8.270 nan 0.000 0.546 262 T N -1.789 112.813 114.554 0.080 0.000 2.951 262 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 262 T C 0.864 175.665 174.700 0.169 0.000 1.073 262 T CA 1.500 63.645 62.100 0.076 0.000 1.134 262 T CB -0.201 68.674 68.868 0.012 0.000 0.884 262 T HN 0.138 nan 8.240 nan 0.000 0.479 263 D N 1.795 122.273 120.400 0.130 0.000 2.263 263 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 263 D C 1.992 178.367 176.300 0.125 0.000 0.971 263 D CA 0.870 54.930 54.000 0.101 0.000 0.867 263 D CB -0.154 40.683 40.800 0.062 0.000 0.929 263 D HN 0.526 nan 8.370 nan 0.000 0.492 264 K N -0.589 119.935 120.400 0.207 0.000 2.296 264 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 264 K C 1.159 177.787 176.600 0.047 0.000 1.048 264 K CA 0.583 56.935 56.287 0.108 0.000 0.966 264 K CB 0.027 32.570 32.500 0.072 0.000 0.754 264 K HN 0.215 nan 8.250 nan 0.000 0.466 265 F N 0.514 120.506 119.950 0.070 0.000 2.698 265 F HA 0.144 4.670 4.527 -0.001 0.000 0.295 265 F C 0.878 176.647 175.800 -0.052 0.000 1.124 265 F CA -0.332 57.716 58.000 0.080 0.000 1.426 265 F CB 0.465 39.552 39.000 0.145 0.000 1.120 265 F HN -0.116 nan 8.300 nan 0.000 0.583 266 I N 0.883 121.533 120.570 0.134 0.000 2.395 266 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 266 I C 0.949 177.063 176.117 -0.005 0.000 1.023 266 I CA 0.159 61.483 61.300 0.040 0.000 1.350 266 I CB 1.657 39.683 38.000 0.044 0.000 1.409 266 I HN -0.105 nan 8.210 nan 0.000 0.507 267 V N 7.145 127.034 119.914 -0.042 0.000 2.521 267 V HA 0.176 4.296 4.120 -0.000 0.000 0.239 267 V C 0.729 176.805 176.094 -0.031 0.000 1.053 267 V CA 0.655 62.923 62.300 -0.053 0.000 1.073 267 V CB -0.076 31.700 31.823 -0.078 0.000 0.746 267 V HN 0.628 nan 8.190 nan 0.000 0.476 268 R N 0.615 121.098 120.500 -0.027 0.000 2.500 268 R HA 0.436 4.776 4.340 -0.000 0.000 0.299 268 R C -0.445 175.845 176.300 -0.016 0.000 1.038 268 R CA -0.490 55.598 56.100 -0.019 0.000 0.903 268 R CB 2.155 32.443 30.300 -0.021 0.000 1.177 268 R HN 0.231 nan 8.270 nan 0.000 0.455 269 R N 2.410 122.905 120.500 -0.010 0.000 2.641 269 R HA 0.213 4.553 4.340 -0.000 0.000 0.269 269 R C -0.072 176.220 176.300 -0.012 0.000 1.074 269 R CA 0.010 56.105 56.100 -0.008 0.000 1.133 269 R CB 0.522 30.820 30.300 -0.004 0.000 1.029 269 R HN 0.520 nan 8.270 nan 0.000 0.488 270 R N 0.274 120.766 120.500 -0.014 0.000 3.824 270 R HA -0.180 4.160 4.340 -0.000 0.000 0.502 270 R C -0.386 175.901 176.300 -0.021 0.000 0.241 270 R CA 0.930 57.020 56.100 -0.016 0.000 1.568 270 R CB -1.881 28.411 30.300 -0.013 0.000 1.045 270 R HN 0.862 nan 8.270 nan 0.000 0.545 271 S N 0.000 115.685 115.700 -0.025 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 271 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517