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 2qao_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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 V N -1.955 117.979 119.914 0.033 0.000 2.379 2 V HA 0.356 4.476 4.120 -0.000 0.000 0.243 2 V C 1.027 177.141 176.094 0.033 0.000 1.035 2 V CA 0.870 63.192 62.300 0.036 0.000 1.035 2 V CB -1.371 30.469 31.823 0.029 0.000 0.673 2 V HN 2.096 nan 8.190 nan 0.000 0.457 3 V N 1.627 121.556 119.914 0.025 0.000 3.708 3 V HA -0.175 3.945 4.120 -0.000 0.000 0.505 3 V C 0.836 176.944 176.094 0.023 0.000 0.682 3 V CA 1.037 63.350 62.300 0.022 0.000 2.034 3 V CB -1.242 30.594 31.823 0.023 0.000 2.447 3 V HN 0.814 nan 8.190 nan 0.000 0.509 4 K N 2.653 123.062 120.400 0.016 0.000 2.916 4 K HA 0.534 4.854 4.320 -0.000 0.000 0.320 4 K C 0.130 176.742 176.600 0.020 0.000 1.032 4 K CA 0.214 56.510 56.287 0.014 0.000 1.074 4 K CB 0.609 33.109 32.500 0.001 0.000 1.192 4 K HN 0.860 nan 8.250 nan 0.000 0.468 5 C N 1.121 120.431 119.300 0.016 0.000 2.782 5 C HA 0.325 4.785 4.460 -0.000 0.000 0.328 5 C C -0.836 174.163 174.990 0.015 0.000 1.145 5 C CA -1.159 57.873 59.018 0.024 0.000 1.358 5 C CB 1.775 29.540 27.740 0.042 0.000 1.841 5 C HN 0.505 nan 8.230 nan 0.000 0.477 6 K N 2.593 123.003 120.400 0.017 0.000 2.401 6 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 6 K C -2.101 174.510 176.600 0.019 0.000 1.018 6 K CA -1.244 55.051 56.287 0.013 0.000 0.981 6 K CB 0.502 33.010 32.500 0.013 0.000 0.933 6 K HN 0.338 nan 8.250 nan 0.000 0.477 7 P HA -0.038 nan 4.420 nan 0.000 0.285 7 P C 0.835 178.152 177.300 0.028 0.000 1.521 7 P CA 0.482 63.596 63.100 0.023 0.000 0.792 7 P CB -0.073 31.634 31.700 0.012 0.000 1.613 8 T N -2.087 112.484 114.554 0.027 0.000 2.918 8 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 8 T C 0.662 175.380 174.700 0.029 0.000 1.104 8 T CA 1.537 63.653 62.100 0.026 0.000 1.114 8 T CB -0.337 68.546 68.868 0.025 0.000 0.855 8 T HN 0.358 nan 8.240 nan 0.000 0.518 9 S N -0.173 115.549 115.700 0.037 0.000 2.597 9 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 9 S C -3.439 171.189 174.600 0.047 0.000 1.132 9 S CA -1.365 56.858 58.200 0.037 0.000 0.835 9 S CB 1.539 64.760 63.200 0.036 0.000 1.092 9 S HN 0.080 nan 8.310 nan 0.000 0.457 10 P HA 0.381 nan 4.420 nan 0.000 0.271 10 P C 1.013 178.329 177.300 0.027 0.000 1.218 10 P CA 1.380 64.502 63.100 0.036 0.000 0.780 10 P CB 0.247 31.957 31.700 0.015 0.000 0.901 11 G N 1.771 110.582 108.800 0.017 0.000 2.153 11 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 11 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 11 G C 0.914 175.840 174.900 0.044 0.000 0.994 11 G CA 0.226 45.325 45.100 -0.003 0.000 0.698 11 G HN 0.641 nan 8.290 nan 0.000 0.521 12 R N -0.340 120.208 120.500 0.080 0.000 2.725 12 R HA 0.108 4.448 4.340 -0.000 0.000 0.207 12 R C 2.441 178.803 176.300 0.103 0.000 0.924 12 R CA 0.988 57.141 56.100 0.089 0.000 1.098 12 R CB -0.430 29.915 30.300 0.073 0.000 1.602 12 R HN 0.545 nan 8.270 nan 0.000 0.615 13 R N -0.532 120.043 120.500 0.125 0.000 2.159 13 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 13 R C 0.816 177.155 176.300 0.065 0.000 1.131 13 R CA 1.935 58.094 56.100 0.098 0.000 0.982 13 R CB -0.493 29.875 30.300 0.113 0.000 0.868 13 R HN 0.194 nan 8.270 nan 0.000 0.453 14 H N 0.264 119.341 119.070 0.012 0.000 2.547 14 H HA 0.241 4.797 4.556 0.000 0.000 0.272 14 H C 0.223 175.562 175.328 0.018 0.000 0.971 14 H CA 0.200 56.254 56.048 0.011 0.000 1.245 14 H CB 0.282 30.046 29.762 0.003 0.000 1.440 14 H HN -0.108 nan 8.280 nan 0.000 0.540 15 V N 1.717 121.716 119.914 0.141 0.000 2.752 15 V HA -0.068 4.052 4.120 -0.000 0.000 0.306 15 V C 0.198 176.336 176.094 0.074 0.000 1.099 15 V CA 0.523 62.884 62.300 0.103 0.000 1.240 15 V CB 0.472 32.356 31.823 0.102 0.000 0.887 15 V HN 0.038 nan 8.190 nan 0.000 0.499 16 V N 6.178 126.135 119.914 0.072 0.000 2.439 16 V HA 0.279 4.399 4.120 -0.000 0.000 0.277 16 V C 0.286 176.419 176.094 0.065 0.000 1.008 16 V CA -0.923 61.410 62.300 0.055 0.000 0.846 16 V CB 1.159 33.007 31.823 0.041 0.000 1.031 16 V HN 0.921 nan 8.190 nan 0.000 0.441 17 K N 2.297 122.736 120.400 0.065 0.000 2.462 17 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 17 K C -0.322 176.320 176.600 0.071 0.000 1.062 17 K CA -0.393 55.939 56.287 0.074 0.000 0.923 17 K CB 0.894 33.431 32.500 0.061 0.000 1.210 17 K HN 0.371 nan 8.250 nan 0.000 0.502 18 V N 0.906 120.866 119.914 0.077 0.000 2.848 18 V HA 0.183 4.303 4.120 -0.000 0.000 0.262 18 V C -1.577 174.564 176.094 0.077 0.000 1.061 18 V CA -0.772 61.576 62.300 0.080 0.000 0.930 18 V CB 1.170 33.057 31.823 0.107 0.000 1.058 18 V HN 0.492 nan 8.190 nan 0.000 0.491 19 V N 3.073 123.020 119.914 0.055 0.000 2.435 19 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 19 V C 0.002 176.123 176.094 0.045 0.000 1.030 19 V CA -0.405 61.922 62.300 0.044 0.000 0.881 19 V CB 1.788 33.625 31.823 0.023 0.000 0.983 19 V HN 0.771 nan 8.190 nan 0.000 0.445 20 N N 6.145 124.876 118.700 0.051 0.000 3.044 20 N HA 0.410 5.150 4.740 -0.000 0.000 0.254 20 N C -1.213 174.321 175.510 0.039 0.000 1.253 20 N CA -2.238 50.842 53.050 0.050 0.000 0.944 20 N CB 1.330 39.858 38.487 0.067 0.000 1.217 20 N HN 0.556 nan 8.380 nan 0.000 0.498 21 P HA -0.217 nan 4.420 nan 0.000 0.219 21 P C 0.303 177.617 177.300 0.024 0.000 1.145 21 P CA 1.229 64.340 63.100 0.017 0.000 0.813 21 P CB 0.187 31.895 31.700 0.013 0.000 0.771 22 E N -0.924 119.295 120.200 0.031 0.000 2.365 22 E HA 0.133 4.483 4.350 -0.000 0.000 0.188 22 E C -0.119 176.513 176.600 0.053 0.000 1.102 22 E CA -0.390 56.032 56.400 0.036 0.000 0.927 22 E CB -0.375 29.342 29.700 0.029 0.000 1.073 22 E HN 0.141 nan 8.360 nan 0.000 0.467 23 L N 2.071 123.330 121.223 0.060 0.000 2.282 23 L HA 0.215 4.555 4.340 -0.000 0.000 0.288 23 L C -0.191 176.743 176.870 0.107 0.000 1.033 23 L CA -0.952 53.942 54.840 0.091 0.000 0.807 23 L CB 1.067 43.185 42.059 0.098 0.000 1.209 23 L HN 0.224 nan 8.230 nan 0.000 0.423 24 H N 3.005 122.095 119.070 0.032 0.000 3.209 24 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 24 H C 0.597 175.933 175.328 0.013 0.000 0.936 24 H CA 1.063 57.127 56.048 0.027 0.000 1.392 24 H CB 0.623 30.412 29.762 0.046 0.000 1.349 24 H HN 0.537 nan 8.280 nan 0.000 0.568 25 K N 3.443 123.623 120.400 -0.366 0.000 2.356 25 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 25 K C 1.260 177.586 176.600 -0.458 0.000 1.037 25 K CA 0.474 56.570 56.287 -0.318 0.000 1.014 25 K CB 0.720 33.114 32.500 -0.176 0.000 0.815 25 K HN 0.692 nan 8.250 nan 0.000 0.507 26 G N 1.447 109.673 108.800 -0.956 0.000 2.508 26 G HA2 0.174 4.134 3.960 -0.000 0.000 0.278 26 G HA3 0.174 4.134 3.960 -0.000 0.000 0.278 26 G C -0.547 174.190 174.900 -0.272 0.000 1.389 26 G CA -0.493 44.283 45.100 -0.539 0.000 1.050 26 G HN -0.010 nan 8.290 nan 0.000 0.522 27 K N 0.737 121.149 120.400 0.019 0.000 2.107 27 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 27 K C -1.816 174.942 176.600 0.263 0.000 1.012 27 K CA -1.003 55.349 56.287 0.108 0.000 0.920 27 K CB 0.904 33.451 32.500 0.078 0.000 1.033 27 K HN 0.303 nan 8.250 nan 0.000 0.478 28 P HA 0.008 nan 4.420 nan 0.000 0.277 28 P C -0.658 176.824 177.300 0.303 0.000 1.271 28 P CA -0.347 62.932 63.100 0.297 0.000 0.795 28 P CB 0.386 32.234 31.700 0.247 0.000 1.101 29 F N 0.971 121.018 119.950 0.161 0.000 2.613 29 F HA 0.259 4.786 4.527 0.000 0.000 0.341 29 F C 1.647 177.487 175.800 0.067 0.000 1.288 29 F CA -0.480 57.546 58.000 0.044 0.000 1.103 29 F CB -1.005 37.925 39.000 -0.117 0.000 1.423 29 F HN 0.447 nan 8.300 nan 0.000 0.651 30 A N 6.599 129.361 122.820 -0.097 0.000 1.923 30 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 30 A C -0.412 177.050 177.584 -0.204 0.000 1.258 30 A CA 1.943 53.907 52.037 -0.122 0.000 0.670 30 A CB -2.225 16.703 19.000 -0.120 0.000 0.834 30 A HN 0.618 nan 8.150 nan 0.000 0.470 31 P HA 0.034 nan 4.420 nan 0.000 0.274 31 P C 0.009 177.209 177.300 -0.166 0.000 1.370 31 P CA 0.875 63.754 63.100 -0.369 0.000 0.760 31 P CB -0.327 31.024 31.700 -0.582 0.000 1.308 32 L N -0.826 120.381 121.223 -0.028 0.000 3.443 32 L HA 0.335 4.675 4.340 -0.000 0.000 0.339 32 L C 0.031 177.029 176.870 0.213 0.000 1.326 32 L CA -0.036 54.895 54.840 0.152 0.000 0.920 32 L CB 0.417 42.637 42.059 0.268 0.000 1.364 32 L HN -0.098 nan 8.230 nan 0.000 0.612 33 L N 0.515 121.819 121.223 0.135 0.000 2.327 33 L HA 0.620 4.960 4.340 -0.000 0.000 0.258 33 L C -0.607 176.338 176.870 0.126 0.000 1.024 33 L CA -0.599 54.329 54.840 0.147 0.000 0.825 33 L CB 2.357 44.478 42.059 0.104 0.000 1.386 33 L HN 0.146 nan 8.230 nan 0.000 0.417 34 E N 0.651 120.938 120.200 0.145 0.000 2.675 34 E HA 0.248 4.598 4.350 -0.000 0.000 0.388 34 E C -0.870 175.778 176.600 0.080 0.000 1.064 34 E CA -0.778 55.678 56.400 0.093 0.000 0.749 34 E CB 0.812 30.557 29.700 0.074 0.000 1.534 34 E HN 0.441 nan 8.360 nan 0.000 0.388 35 K N 0.875 121.317 120.400 0.070 0.000 2.035 35 K HA -0.260 4.060 4.320 -0.000 0.000 0.469 35 K C -0.130 176.517 176.600 0.078 0.000 1.683 35 K CA 1.503 57.825 56.287 0.059 0.000 0.931 35 K CB -0.641 31.879 32.500 0.033 0.000 1.373 35 K HN 0.708 nan 8.250 nan 0.000 0.781 36 N N -1.764 116.970 118.700 0.057 0.000 2.511 36 N HA -0.055 4.685 4.740 -0.000 0.000 0.312 36 N C -1.486 174.048 175.510 0.041 0.000 0.637 36 N CA 1.168 54.255 53.050 0.061 0.000 0.827 36 N CB 0.090 38.641 38.487 0.106 0.000 2.277 36 N HN 0.605 nan 8.380 nan 0.000 1.416 37 S N 1.762 117.491 115.700 0.047 0.000 3.066 37 S HA -0.100 4.370 4.470 -0.000 0.000 0.845 37 S C -0.446 174.180 174.600 0.042 0.000 0.957 37 S CA 0.104 58.328 58.200 0.040 0.000 1.344 37 S CB -0.448 62.767 63.200 0.025 0.000 0.987 37 S HN 0.337 nan 8.310 nan 0.000 0.359 38 K N 2.080 122.509 120.400 0.049 0.000 2.230 38 K HA 0.447 4.767 4.320 -0.000 0.000 0.253 38 K C 1.654 178.276 176.600 0.037 0.000 1.008 38 K CA 0.024 56.341 56.287 0.050 0.000 0.910 38 K CB 0.486 33.021 32.500 0.057 0.000 0.994 38 K HN 0.834 nan 8.250 nan 0.000 0.495 39 S N -1.411 114.310 115.700 0.035 0.000 2.830 39 S HA 0.182 4.652 4.470 -0.000 0.000 0.249 39 S C 1.154 175.769 174.600 0.025 0.000 1.084 39 S CA 0.570 58.785 58.200 0.025 0.000 0.852 39 S CB 0.132 63.343 63.200 0.019 0.000 0.802 39 S HN 0.858 nan 8.310 nan 0.000 0.481 40 G N 1.099 109.917 108.800 0.030 0.000 2.132 40 G HA2 0.202 4.162 3.960 -0.000 0.000 0.234 40 G HA3 0.202 4.162 3.960 -0.000 0.000 0.234 40 G C 1.263 176.174 174.900 0.019 0.000 0.989 40 G CA 0.456 45.573 45.100 0.029 0.000 0.676 40 G HN 1.893 nan 8.290 nan 0.000 0.522 41 G N -1.348 107.462 108.800 0.017 0.000 2.168 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 41 G C 0.496 175.397 174.900 0.002 0.000 0.997 41 G CA 1.327 46.431 45.100 0.006 0.000 0.708 41 G HN 1.001 nan 8.290 nan 0.000 0.520 42 R N -0.129 120.375 120.500 0.006 0.000 2.577 42 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 42 R C 0.986 177.286 176.300 0.000 0.000 1.084 42 R CA 0.029 56.132 56.100 0.004 0.000 1.163 42 R CB 0.353 30.657 30.300 0.007 0.000 1.100 42 R HN 0.469 nan 8.270 nan 0.000 0.547 43 N N -0.801 117.899 118.700 -0.001 0.000 2.645 43 N HA 0.117 4.857 4.740 -0.000 0.000 0.308 43 N C 0.062 175.570 175.510 -0.003 0.000 1.335 43 N CA -0.786 52.262 53.050 -0.005 0.000 0.909 43 N CB 0.511 38.995 38.487 -0.006 0.000 1.109 43 N HN 0.398 nan 8.380 nan 0.000 0.555 44 N N 0.491 119.188 118.700 -0.005 0.000 2.461 44 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 44 N C -0.714 174.795 175.510 -0.001 0.000 1.134 44 N CA 0.520 53.568 53.050 -0.004 0.000 0.878 44 N CB -0.278 38.205 38.487 -0.006 0.000 0.972 44 N HN 0.415 nan 8.380 nan 0.000 0.456 45 N N -0.331 118.369 118.700 -0.000 0.000 2.416 45 N HA 0.164 4.904 4.740 -0.000 0.000 0.267 45 N C 0.773 176.286 175.510 0.004 0.000 1.294 45 N CA -0.059 52.992 53.050 0.002 0.000 0.891 45 N CB 0.508 38.997 38.487 0.002 0.000 1.238 45 N HN 0.049 nan 8.380 nan 0.000 0.508 46 G N 1.573 110.375 108.800 0.004 0.000 2.244 46 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.274 46 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.274 46 G C -0.052 174.853 174.900 0.008 0.000 1.002 46 G CA 0.206 45.309 45.100 0.006 0.000 0.740 46 G HN 0.263 nan 8.290 nan 0.000 0.516 47 R N 0.051 120.555 120.500 0.008 0.000 2.210 47 R HA 0.313 4.653 4.340 -0.000 0.000 0.338 47 R C 1.031 177.338 176.300 0.012 0.000 1.062 47 R CA -0.924 55.183 56.100 0.012 0.000 0.902 47 R CB 0.350 30.658 30.300 0.013 0.000 1.050 47 R HN 0.379 nan 8.270 nan 0.000 0.461 48 I N 3.415 123.993 120.570 0.014 0.000 3.022 48 I HA -0.190 3.980 4.170 -0.000 0.000 0.290 48 I C 1.213 177.339 176.117 0.015 0.000 1.212 48 I CA 0.724 62.030 61.300 0.010 0.000 1.377 48 I CB 0.088 38.091 38.000 0.006 0.000 1.417 48 I HN 0.538 nan 8.210 nan 0.000 0.540 49 T N 2.956 117.511 114.554 0.002 0.000 2.939 49 T HA -0.018 4.332 4.350 -0.000 0.000 0.254 49 T C 0.885 175.575 174.700 -0.016 0.000 1.041 49 T CA 0.834 62.931 62.100 -0.006 0.000 1.142 49 T CB 0.146 69.002 68.868 -0.020 0.000 0.874 49 T HN 0.526 nan 8.240 nan 0.000 0.452 50 T N 3.222 117.761 114.554 -0.024 0.000 2.821 50 T HA 0.421 4.771 4.350 -0.000 0.000 0.307 50 T C 0.097 174.743 174.700 -0.089 0.000 1.034 50 T CA -0.577 61.498 62.100 -0.040 0.000 0.953 50 T CB 1.063 69.919 68.868 -0.020 0.000 0.968 50 T HN 0.160 nan 8.240 nan 0.000 0.462 51 R N 1.652 122.035 120.500 -0.194 0.000 2.924 51 R HA 0.108 4.448 4.340 -0.000 0.000 0.272 51 R C -0.041 175.966 176.300 -0.490 0.000 1.012 51 R CA -0.130 55.700 56.100 -0.450 0.000 1.171 51 R CB -0.129 29.669 30.300 -0.837 0.000 1.086 51 R HN 0.832 nan 8.270 nan 0.000 0.489 52 H N -1.124 117.975 119.070 0.048 0.000 2.581 52 H HA -0.170 4.386 4.556 -0.000 0.000 0.308 52 H C -0.675 174.677 175.328 0.039 0.000 0.924 52 H CA 0.462 56.533 56.048 0.038 0.000 1.005 52 H CB -1.317 28.467 29.762 0.037 0.000 1.612 52 H HN 0.479 nan 8.280 nan 0.000 0.332 53 I N 1.015 121.643 120.570 0.097 0.000 2.758 53 I HA 0.524 4.694 4.170 -0.000 0.000 0.283 53 I C -0.122 176.031 176.117 0.060 0.000 1.566 53 I CA 0.610 61.955 61.300 0.075 0.000 1.084 53 I CB 1.085 39.117 38.000 0.053 0.000 1.469 53 I HN 0.836 nan 8.210 nan 0.000 0.422 54 G N 3.682 112.523 108.800 0.067 0.000 2.324 54 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 54 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 54 G C -0.005 174.938 174.900 0.072 0.000 1.297 54 G CA 0.068 45.205 45.100 0.062 0.000 0.853 54 G HN 1.699 nan 8.290 nan 0.000 0.535 55 G N -0.725 108.116 108.800 0.068 0.000 2.556 55 G HA2 0.423 4.383 3.960 -0.000 0.000 0.283 55 G HA3 0.423 4.383 3.960 -0.000 0.000 0.283 55 G C 1.785 176.747 174.900 0.104 0.000 1.177 55 G CA 1.916 47.063 45.100 0.078 0.000 0.978 55 G HN 3.164 nan 8.290 nan 0.000 0.554 56 G N -1.761 107.120 108.800 0.135 0.000 2.796 56 G HA2 0.179 4.139 3.960 -0.000 0.000 0.226 56 G HA3 0.179 4.139 3.960 -0.000 0.000 0.226 56 G C 0.148 175.152 174.900 0.173 0.000 1.381 56 G CA 0.992 46.202 45.100 0.183 0.000 0.867 56 G HN 1.971 nan 8.290 nan 0.000 0.552 57 H N 0.256 119.391 119.070 0.108 0.000 2.294 57 H HA 0.409 4.965 4.556 -0.000 0.000 0.318 57 H C 1.786 177.149 175.328 0.058 0.000 1.644 57 H CA 0.610 56.696 56.048 0.064 0.000 1.466 57 H CB 0.997 30.780 29.762 0.035 0.000 1.735 57 H HN 0.507 nan 8.280 nan 0.000 0.676 58 K N 0.015 120.738 120.400 0.537 0.000 2.021 58 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 58 K C -0.345 176.322 176.600 0.110 0.000 1.047 58 K CA 0.984 57.411 56.287 0.234 0.000 0.943 58 K CB -0.181 32.437 32.500 0.197 0.000 0.725 58 K HN 0.653 nan 8.250 nan 0.000 0.439 59 Q N -0.792 119.022 119.800 0.024 0.000 2.779 59 Q HA -0.182 4.158 4.340 -0.000 0.000 0.160 59 Q C -1.512 174.517 176.000 0.048 0.000 1.477 59 Q CA 0.428 56.244 55.803 0.022 0.000 0.547 59 Q CB -0.994 27.783 28.738 0.065 0.000 0.695 59 Q HN 0.449 nan 8.270 nan 0.000 0.316 60 A N 4.118 126.957 122.820 0.032 0.000 2.271 60 A HA 0.503 4.823 4.320 -0.000 0.000 0.317 60 A C -0.974 176.661 177.584 0.085 0.000 1.245 60 A CA -0.453 51.625 52.037 0.068 0.000 0.857 60 A CB 0.543 19.572 19.000 0.049 0.000 1.175 60 A HN 0.548 nan 8.150 nan 0.000 0.512 61 Y N 2.698 123.006 120.300 0.013 0.000 2.712 61 Y HA 0.179 4.729 4.550 0.000 0.000 0.333 61 Y C 1.128 177.040 175.900 0.019 0.000 1.225 61 Y CA 0.801 58.909 58.100 0.012 0.000 1.499 61 Y CB 0.469 38.944 38.460 0.025 0.000 1.288 61 Y HN 0.895 nan 8.280 nan 0.000 0.575 62 R N 2.877 123.116 120.500 -0.435 0.000 1.371 62 R HA 0.287 4.627 4.340 -0.000 0.000 0.100 62 R C 0.275 176.588 176.300 0.021 0.000 1.357 62 R CA 0.829 56.808 56.100 -0.201 0.000 1.953 62 R CB -0.111 29.919 30.300 -0.450 0.000 0.918 62 R HN 0.740 nan 8.270 nan 0.000 0.642 63 I N -3.280 117.265 120.570 -0.042 0.000 3.913 63 I HA 0.008 4.178 4.170 -0.000 0.000 0.272 63 I C 0.968 177.128 176.117 0.072 0.000 1.075 63 I CA 0.691 62.127 61.300 0.227 0.000 1.359 63 I CB -0.385 37.795 38.000 0.300 0.000 1.939 63 I HN 0.221 nan 8.210 nan 0.000 0.391 64 V N 1.383 121.289 119.914 -0.013 0.000 0.663 64 V HA -0.382 3.738 4.120 -0.000 0.000 0.092 64 V C 0.199 176.133 176.094 -0.267 0.000 1.173 64 V CA 2.487 64.632 62.300 -0.257 0.000 3.186 64 V CB -1.447 29.974 31.823 -0.669 0.000 0.398 64 V HN 0.959 nan 8.190 nan 0.000 0.384 65 D N -0.757 119.391 120.400 -0.420 0.000 4.013 65 D HA -0.092 4.548 4.640 -0.000 0.000 0.225 65 D C -0.602 175.517 176.300 -0.301 0.000 1.196 65 D CA 0.904 54.793 54.000 -0.184 0.000 0.889 65 D CB -1.566 39.215 40.800 -0.032 0.000 0.572 65 D HN 0.676 nan 8.370 nan 0.000 0.258 66 F N 2.360 122.329 119.950 0.032 0.000 2.645 66 F HA 0.347 4.874 4.527 -0.000 0.000 0.300 66 F C 2.155 177.956 175.800 0.002 0.000 1.115 66 F CA -0.632 57.369 58.000 0.001 0.000 1.355 66 F CB 0.133 39.124 39.000 -0.016 0.000 1.026 66 F HN 0.169 nan 8.300 nan 0.000 0.536 67 K N 0.467 120.964 120.400 0.161 0.000 2.044 67 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 67 K C 0.773 177.414 176.600 0.067 0.000 1.045 67 K CA 0.439 56.787 56.287 0.102 0.000 0.951 67 K CB -0.029 32.518 32.500 0.078 0.000 0.738 67 K HN 0.009 nan 8.250 nan 0.000 0.443 68 R N 1.454 121.987 120.500 0.055 0.000 3.332 68 R HA -0.141 4.199 4.340 -0.000 0.000 0.263 68 R C 0.243 176.566 176.300 0.038 0.000 1.053 68 R CA 0.225 56.359 56.100 0.057 0.000 0.705 68 R CB -2.538 27.799 30.300 0.063 0.000 1.166 68 R HN 0.324 nan 8.270 nan 0.000 0.427 69 N N 1.392 120.097 118.700 0.008 0.000 2.118 69 N HA -0.046 4.694 4.740 -0.000 0.000 0.199 69 N C 0.468 175.947 175.510 -0.053 0.000 1.050 69 N CA 0.256 53.296 53.050 -0.016 0.000 1.009 69 N CB -0.190 38.280 38.487 -0.027 0.000 1.219 69 N HN 0.226 nan 8.380 nan 0.000 0.519 70 K N 1.561 121.886 120.400 -0.125 0.000 4.489 70 K HA -0.195 4.125 4.320 -0.000 0.000 0.276 70 K C -1.393 175.130 176.600 -0.129 0.000 0.763 70 K CA 0.386 56.532 56.287 -0.234 0.000 0.735 70 K CB -1.047 31.105 32.500 -0.581 0.000 1.902 70 K HN 0.275 nan 8.250 nan 0.000 0.411 71 D N 0.288 120.653 120.400 -0.058 0.000 2.329 71 D HA 0.421 5.061 4.640 -0.000 0.000 0.246 71 D C 1.533 177.835 176.300 0.003 0.000 1.111 71 D CA 0.845 54.842 54.000 -0.006 0.000 0.941 71 D CB 0.793 41.592 40.800 -0.001 0.000 1.169 71 D HN 0.420 nan 8.370 nan 0.000 0.441 72 G N 0.514 109.331 108.800 0.029 0.000 2.382 72 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.259 72 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.259 72 G C 0.319 175.249 174.900 0.050 0.000 1.009 72 G CA 0.237 45.355 45.100 0.031 0.000 0.625 72 G HN 0.458 nan 8.290 nan 0.000 0.541 73 I N 3.395 124.003 120.570 0.064 0.000 2.337 73 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 73 I C -1.561 174.723 176.117 0.279 0.000 1.046 73 I CA -2.900 58.473 61.300 0.123 0.000 1.324 73 I CB 0.291 38.318 38.000 0.045 0.000 1.409 73 I HN 0.039 nan 8.210 nan 0.000 0.494 74 P HA 0.529 nan 4.420 nan 0.000 0.278 74 P C -0.885 176.414 177.300 -0.002 0.000 1.266 74 P CA -0.328 62.824 63.100 0.088 0.000 0.807 74 P CB 2.137 33.855 31.700 0.029 0.000 1.094 75 A N 0.141 122.835 122.820 -0.210 0.000 2.610 75 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 75 A C -1.118 176.311 177.584 -0.259 0.000 1.086 75 A CA -0.587 51.223 52.037 -0.378 0.000 0.677 75 A CB 1.454 19.842 19.000 -1.020 0.000 1.278 75 A HN 0.350 nan 8.150 nan 0.000 0.414 76 V N -0.055 119.725 119.914 -0.225 0.000 2.443 76 V HA 0.625 4.745 4.120 -0.000 0.000 0.293 76 V C 0.242 176.238 176.094 -0.163 0.000 1.021 76 V CA -0.619 61.586 62.300 -0.158 0.000 0.848 76 V CB 0.566 32.323 31.823 -0.110 0.000 0.998 76 V HN 1.659 nan 8.190 nan 0.000 0.424 77 V N 1.667 121.496 119.914 -0.141 0.000 2.655 77 V HA -0.016 4.104 4.120 -0.000 0.000 0.273 77 V C 1.458 177.483 176.094 -0.116 0.000 0.957 77 V CA 0.615 62.841 62.300 -0.123 0.000 1.167 77 V CB -1.326 30.449 31.823 -0.080 0.000 0.923 77 V HN 1.013 nan 8.190 nan 0.000 0.462 78 E N 4.064 124.175 120.200 -0.149 0.000 2.160 78 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 78 E C 1.089 177.614 176.600 -0.126 0.000 0.991 78 E CA 1.890 58.200 56.400 -0.150 0.000 0.810 78 E CB 0.189 29.762 29.700 -0.212 0.000 0.742 78 E HN 1.013 nan 8.360 nan 0.000 0.466 79 R N -1.728 118.706 120.500 -0.110 0.000 3.061 79 R HA 0.448 4.788 4.340 -0.000 0.000 0.265 79 R C -1.557 174.725 176.300 -0.029 0.000 1.003 79 R CA -0.773 55.281 56.100 -0.077 0.000 0.871 79 R CB 0.653 30.866 30.300 -0.144 0.000 1.458 79 R HN -0.087 nan 8.270 nan 0.000 0.431 80 L N 0.984 122.214 121.223 0.012 0.000 2.404 80 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 80 L C -0.846 176.076 176.870 0.085 0.000 0.980 80 L CA -0.542 54.321 54.840 0.039 0.000 0.836 80 L CB 2.123 44.204 42.059 0.037 0.000 1.238 80 L HN 0.647 nan 8.230 nan 0.000 0.408 81 E N 1.457 121.705 120.200 0.079 0.000 2.232 81 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 81 E C -1.577 175.067 176.600 0.073 0.000 0.973 81 E CA -0.766 55.702 56.400 0.112 0.000 0.849 81 E CB 2.657 32.420 29.700 0.106 0.000 1.198 81 E HN 0.357 nan 8.360 nan 0.000 0.407 82 Y N 1.431 121.716 120.300 -0.026 0.000 2.308 82 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 82 Y C -0.749 175.084 175.900 -0.111 0.000 1.111 82 Y CA -0.244 57.821 58.100 -0.059 0.000 1.179 82 Y CB 1.062 39.498 38.460 -0.042 0.000 1.201 82 Y HN 0.312 nan 8.280 nan 0.000 0.483 83 D N 7.013 126.992 120.400 -0.702 0.000 2.629 83 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 83 D C -2.365 173.543 176.300 -0.653 0.000 1.126 83 D CA -2.211 51.464 54.000 -0.542 0.000 0.852 83 D CB 2.715 43.263 40.800 -0.420 0.000 1.335 83 D HN 0.343 nan 8.370 nan 0.000 0.518 84 P HA 0.045 nan 4.420 nan 0.000 0.217 84 P C 0.514 177.729 177.300 -0.141 0.000 1.154 84 P CA 0.637 63.628 63.100 -0.182 0.000 0.841 84 P CB 0.382 32.070 31.700 -0.019 0.000 0.790 85 N N -0.148 118.463 118.700 -0.147 0.000 2.635 85 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 85 N C 0.682 176.144 175.510 -0.080 0.000 1.155 85 N CA 0.649 53.648 53.050 -0.084 0.000 0.927 85 N CB -0.365 38.035 38.487 -0.144 0.000 0.976 85 N HN 0.316 nan 8.380 nan 0.000 0.448 86 R N -2.211 118.200 120.500 -0.148 0.000 2.716 86 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 86 R C 0.019 176.191 176.300 -0.213 0.000 1.028 86 R CA -0.502 55.521 56.100 -0.128 0.000 0.883 86 R CB 0.575 30.820 30.300 -0.092 0.000 1.250 86 R HN -0.003 nan 8.270 nan 0.000 0.465 87 S N 0.112 115.688 115.700 -0.206 0.000 2.446 87 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 87 S C 1.270 175.666 174.600 -0.339 0.000 1.016 87 S CA 0.249 58.215 58.200 -0.392 0.000 0.943 87 S CB -0.134 62.821 63.200 -0.408 0.000 0.786 87 S HN 0.770 nan 8.310 nan 0.000 0.508 88 A N 2.007 124.715 122.820 -0.187 0.000 2.275 88 A HA 0.349 4.669 4.320 -0.000 0.000 0.276 88 A C 0.321 177.804 177.584 -0.168 0.000 1.232 88 A CA -0.182 51.785 52.037 -0.118 0.000 0.814 88 A CB -0.231 18.745 19.000 -0.039 0.000 1.145 88 A HN 0.594 nan 8.150 nan 0.000 0.508 89 N N -0.141 118.493 118.700 -0.110 0.000 2.716 89 N HA 0.256 4.996 4.740 -0.000 0.000 0.253 89 N C -0.743 174.703 175.510 -0.107 0.000 1.170 89 N CA -0.596 52.382 53.050 -0.120 0.000 0.807 89 N CB 0.435 38.892 38.487 -0.051 0.000 1.183 89 N HN 0.503 nan 8.380 nan 0.000 0.524 90 I N 2.116 122.576 120.570 -0.183 0.000 3.141 90 I HA -0.052 4.118 4.170 -0.000 0.000 0.295 90 I C 0.559 176.618 176.117 -0.096 0.000 1.252 90 I CA 0.978 62.151 61.300 -0.211 0.000 1.406 90 I CB 0.418 38.148 38.000 -0.451 0.000 1.333 90 I HN 0.492 nan 8.210 nan 0.000 0.594 91 A N 6.273 129.095 122.820 0.002 0.000 2.517 91 A HA 0.542 4.862 4.320 -0.000 0.000 0.297 91 A C -0.714 176.991 177.584 0.202 0.000 1.050 91 A CA -0.570 51.519 52.037 0.086 0.000 0.694 91 A CB 1.185 20.199 19.000 0.023 0.000 1.277 91 A HN 0.495 nan 8.150 nan 0.000 0.400 92 L N 1.534 122.835 121.223 0.129 0.000 2.506 92 L HA 0.596 4.936 4.340 -0.000 0.000 0.199 92 L C 1.315 178.097 176.870 -0.147 0.000 1.178 92 L CA 1.440 56.226 54.840 -0.090 0.000 0.868 92 L CB 1.169 43.084 42.059 -0.239 0.000 1.451 92 L HN 1.108 nan 8.230 nan 0.000 0.526 93 V N -1.194 118.571 119.914 -0.249 0.000 3.601 93 V HA 0.207 4.327 4.120 -0.000 0.000 0.188 93 V C -0.908 175.000 176.094 -0.310 0.000 1.532 93 V CA 0.333 62.471 62.300 -0.270 0.000 1.069 93 V CB -0.051 31.586 31.823 -0.310 0.000 1.084 93 V HN 0.867 nan 8.190 nan 0.000 0.537 94 L N 1.559 122.612 121.223 -0.284 0.000 3.010 94 L HA -0.173 4.167 4.340 -0.000 0.000 0.571 94 L C -1.278 175.481 176.870 -0.184 0.000 1.001 94 L CA 0.878 55.601 54.840 -0.195 0.000 1.301 94 L CB -1.166 40.774 42.059 -0.198 0.000 1.494 94 L HN 0.453 nan 8.230 nan 0.000 0.722 95 Y N 5.223 125.469 120.300 -0.089 0.000 2.326 95 Y HA 0.381 4.931 4.550 0.000 0.000 0.324 95 Y C 1.648 177.519 175.900 -0.050 0.000 1.291 95 Y CA -0.331 57.733 58.100 -0.060 0.000 1.348 95 Y CB 0.565 38.997 38.460 -0.047 0.000 1.294 95 Y HN 0.505 nan 8.280 nan 0.000 0.525 96 K N 0.231 120.705 120.400 0.124 0.000 2.360 96 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 96 K C 1.044 177.681 176.600 0.061 0.000 1.046 96 K CA 1.096 57.418 56.287 0.059 0.000 0.945 96 K CB -0.214 32.313 32.500 0.045 0.000 0.750 96 K HN 0.685 nan 8.250 nan 0.000 0.464 97 D N 0.305 120.760 120.400 0.092 0.000 2.378 97 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 97 D C 1.080 177.402 176.300 0.036 0.000 0.980 97 D CA 1.069 55.096 54.000 0.044 0.000 0.907 97 D CB 0.061 40.868 40.800 0.011 0.000 0.899 97 D HN 0.395 nan 8.370 nan 0.000 0.527 98 G N 0.656 109.486 108.800 0.049 0.000 2.176 98 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 98 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 98 G C 0.261 175.183 174.900 0.036 0.000 0.979 98 G CA 0.342 45.460 45.100 0.030 0.000 0.641 98 G HN 0.502 nan 8.290 nan 0.000 0.530 99 E N 0.523 120.758 120.200 0.059 0.000 2.277 99 E HA 0.581 4.931 4.350 -0.000 0.000 0.274 99 E C 0.202 176.847 176.600 0.075 0.000 1.022 99 E CA -0.911 55.525 56.400 0.059 0.000 0.853 99 E CB 0.520 30.234 29.700 0.024 0.000 1.086 99 E HN 0.197 nan 8.360 nan 0.000 0.397 100 R N 3.019 123.529 120.500 0.017 0.000 2.589 100 R HA 0.566 4.906 4.340 -0.000 0.000 0.293 100 R C -0.203 176.055 176.300 -0.070 0.000 0.963 100 R CA -0.611 55.407 56.100 -0.137 0.000 0.905 100 R CB 1.677 31.670 30.300 -0.512 0.000 1.144 100 R HN 0.609 nan 8.270 nan 0.000 0.459 101 R N 0.908 121.333 120.500 -0.125 0.000 2.734 101 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 101 R C -1.158 175.043 176.300 -0.166 0.000 1.021 101 R CA -0.848 55.210 56.100 -0.070 0.000 0.893 101 R CB 1.627 32.007 30.300 0.133 0.000 1.244 101 R HN 0.364 nan 8.270 nan 0.000 0.464 102 Y N 0.588 120.870 120.300 -0.031 0.000 2.488 102 Y HA 0.650 5.200 4.550 -0.000 0.000 0.325 102 Y C 0.302 176.126 175.900 -0.127 0.000 1.204 102 Y CA -0.610 57.437 58.100 -0.089 0.000 1.229 102 Y CB 1.241 39.641 38.460 -0.101 0.000 1.274 102 Y HN 0.301 nan 8.280 nan 0.000 0.493 103 I N 1.039 121.656 120.570 0.078 0.000 2.842 103 I HA 0.029 4.199 4.170 -0.000 0.000 0.297 103 I C -0.238 175.834 176.117 -0.075 0.000 1.380 103 I CA -0.745 60.525 61.300 -0.050 0.000 1.018 103 I CB 2.241 40.232 38.000 -0.016 0.000 1.311 103 I HN 0.373 nan 8.210 nan 0.000 0.439 104 L N 4.356 125.516 121.223 -0.104 0.000 2.129 104 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 104 L C 1.055 177.935 176.870 0.017 0.000 1.087 104 L CA 2.000 56.812 54.840 -0.047 0.000 0.757 104 L CB -0.790 41.274 42.059 0.007 0.000 0.896 104 L HN 0.891 nan 8.230 nan 0.000 0.434 105 A N -1.526 121.328 122.820 0.057 0.000 1.740 105 A HA -0.065 4.255 4.320 -0.000 0.000 0.325 105 A C -2.147 175.493 177.584 0.094 0.000 1.042 105 A CA -0.035 52.038 52.037 0.060 0.000 0.567 105 A CB -1.878 17.133 19.000 0.018 0.000 1.864 105 A HN 0.217 nan 8.150 nan 0.000 0.275 106 P HA 0.305 nan 4.420 nan 0.000 0.302 106 P C 1.115 178.396 177.300 -0.031 0.000 1.307 106 P CA -0.324 62.771 63.100 -0.009 0.000 0.754 106 P CB 0.686 32.319 31.700 -0.112 0.000 1.298 107 K N 0.530 120.887 120.400 -0.070 0.000 1.974 107 K HA -0.149 4.171 4.320 -0.000 0.000 0.232 107 K C 1.355 177.942 176.600 -0.022 0.000 1.027 107 K CA 2.314 58.578 56.287 -0.037 0.000 1.049 107 K CB -1.598 30.872 32.500 -0.051 0.000 0.732 107 K HN 0.686 nan 8.250 nan 0.000 0.452 108 G N 1.101 109.885 108.800 -0.027 0.000 2.690 108 G HA2 0.272 4.232 3.960 -0.000 0.000 0.294 108 G HA3 0.272 4.232 3.960 -0.000 0.000 0.294 108 G C 0.203 175.094 174.900 -0.014 0.000 0.793 108 G CA -0.044 45.045 45.100 -0.018 0.000 1.818 108 G HN 0.474 nan 8.290 nan 0.000 0.515 109 L N 0.505 121.723 121.223 -0.008 0.000 3.154 109 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 109 L C 0.637 177.501 176.870 -0.010 0.000 1.300 109 L CA -0.841 53.995 54.840 -0.007 0.000 1.028 109 L CB 0.138 42.199 42.059 0.002 0.000 1.412 109 L HN 0.185 nan 8.230 nan 0.000 0.564 110 K N 2.524 122.918 120.400 -0.011 0.000 2.466 110 K HA 0.187 4.507 4.320 -0.000 0.000 0.278 110 K C 0.544 177.133 176.600 -0.019 0.000 1.048 110 K CA 0.402 56.683 56.287 -0.011 0.000 1.088 110 K CB 0.641 33.134 32.500 -0.011 0.000 0.884 110 K HN 0.538 nan 8.250 nan 0.000 0.478 111 A N 3.854 126.664 122.820 -0.017 0.000 2.561 111 A HA 0.287 4.607 4.320 -0.000 0.000 0.251 111 A C 1.202 178.766 177.584 -0.033 0.000 1.062 111 A CA 0.863 52.883 52.037 -0.028 0.000 0.761 111 A CB -0.474 18.513 19.000 -0.021 0.000 0.986 111 A HN 1.117 nan 8.150 nan 0.000 0.510 112 G N 2.461 111.234 108.800 -0.046 0.000 2.336 112 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.194 112 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.194 112 G C -0.125 174.746 174.900 -0.049 0.000 0.999 112 G CA 0.104 45.176 45.100 -0.047 0.000 0.669 112 G HN 0.751 nan 8.290 nan 0.000 0.482 113 D N 1.300 121.672 120.400 -0.047 0.000 2.361 113 D HA 0.468 5.108 4.640 -0.000 0.000 0.239 113 D C 0.735 176.998 176.300 -0.062 0.000 1.200 113 D CA 0.439 54.411 54.000 -0.045 0.000 0.915 113 D CB 0.477 41.255 40.800 -0.037 0.000 1.170 113 D HN 0.395 nan 8.370 nan 0.000 0.444 114 Q N 0.092 119.859 119.800 -0.055 0.000 2.266 114 Q HA 0.691 5.031 4.340 -0.000 0.000 0.261 114 Q C -0.326 175.637 176.000 -0.062 0.000 0.985 114 Q CA -0.758 55.005 55.803 -0.067 0.000 0.873 114 Q CB 2.292 31.001 28.738 -0.048 0.000 1.306 114 Q HN 0.487 nan 8.270 nan 0.000 0.447 115 I N -1.985 118.535 120.570 -0.084 0.000 2.827 115 I HA 0.575 4.745 4.170 -0.000 0.000 0.298 115 I C -1.300 174.793 176.117 -0.040 0.000 1.235 115 I CA -0.860 60.405 61.300 -0.058 0.000 1.021 115 I CB 2.468 40.427 38.000 -0.069 0.000 1.259 115 I HN 0.528 nan 8.210 nan 0.000 0.427 116 Q N 2.458 122.268 119.800 0.018 0.000 2.565 116 Q HA 0.720 5.060 4.340 -0.000 0.000 0.294 116 Q C -1.809 174.239 176.000 0.080 0.000 1.005 116 Q CA -0.660 55.187 55.803 0.075 0.000 0.771 116 Q CB 2.809 31.585 28.738 0.063 0.000 1.486 116 Q HN 0.988 nan 8.270 nan 0.000 0.422 117 S N -0.569 115.189 115.700 0.097 0.000 2.540 117 S HA 0.987 5.457 4.470 -0.000 0.000 0.275 117 S C -0.446 174.185 174.600 0.052 0.000 1.123 117 S CA -0.084 58.159 58.200 0.072 0.000 0.907 117 S CB 1.993 65.242 63.200 0.083 0.000 1.081 117 S HN 1.054 nan 8.310 nan 0.000 0.476 118 G N 0.358 109.181 108.800 0.039 0.000 2.339 118 G HA2 0.349 4.309 3.960 -0.000 0.000 0.302 118 G HA3 0.349 4.309 3.960 -0.000 0.000 0.302 118 G C 0.026 174.941 174.900 0.024 0.000 1.425 118 G CA -0.187 44.930 45.100 0.028 0.000 0.899 118 G HN 1.101 nan 8.290 nan 0.000 0.619 119 V N 0.661 120.587 119.914 0.019 0.000 2.370 119 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 119 V C 2.611 178.715 176.094 0.017 0.000 1.068 119 V CA 3.129 65.439 62.300 0.016 0.000 1.061 119 V CB -0.673 31.157 31.823 0.012 0.000 0.656 119 V HN 0.902 nan 8.190 nan 0.000 0.455 120 D N 0.242 120.652 120.400 0.017 0.000 2.255 120 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 120 D C 1.391 177.702 176.300 0.019 0.000 0.997 120 D CA 0.974 54.983 54.000 0.016 0.000 0.906 120 D CB -0.775 40.033 40.800 0.014 0.000 1.047 120 D HN 0.557 nan 8.370 nan 0.000 0.458 121 A N 0.922 123.755 122.820 0.022 0.000 5.896 121 A HA 0.168 4.488 4.320 -0.000 0.000 0.309 121 A C 0.435 178.031 177.584 0.020 0.000 1.873 121 A CA 1.850 53.902 52.037 0.026 0.000 0.760 121 A CB -1.530 17.489 19.000 0.031 0.000 1.279 121 A HN 1.576 nan 8.150 nan 0.000 0.399 122 A N -1.963 120.869 122.820 0.021 0.000 2.547 122 A HA 0.592 4.912 4.320 -0.000 0.000 0.279 122 A C -0.243 177.351 177.584 0.016 0.000 1.088 122 A CA 0.318 52.364 52.037 0.015 0.000 0.796 122 A CB 0.411 19.417 19.000 0.011 0.000 1.308 122 A HN 2.375 nan 8.150 nan 0.000 0.415 123 I N 2.519 123.098 120.570 0.015 0.000 3.197 123 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 123 I C 0.130 176.253 176.117 0.011 0.000 1.227 123 I CA 1.472 62.782 61.300 0.016 0.000 1.369 123 I CB -0.316 37.691 38.000 0.012 0.000 1.441 123 I HN 0.621 nan 8.210 nan 0.000 0.539 124 K N 8.454 128.863 120.400 0.014 0.000 2.598 124 K HA 0.483 4.803 4.320 -0.000 0.000 0.271 124 K C -3.053 173.555 176.600 0.013 0.000 0.947 124 K CA -1.465 54.826 56.287 0.007 0.000 0.854 124 K CB 2.042 34.544 32.500 0.004 0.000 1.401 124 K HN 0.162 nan 8.250 nan 0.000 0.415 125 P HA 0.036 nan 4.420 nan 0.000 0.263 125 P C 0.506 177.819 177.300 0.022 0.000 1.195 125 P CA 1.579 64.680 63.100 0.002 0.000 0.762 125 P CB 0.800 32.483 31.700 -0.029 0.000 0.799 126 G N 3.313 112.153 108.800 0.065 0.000 2.313 126 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 126 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 126 G C 0.216 175.152 174.900 0.060 0.000 1.023 126 G CA -0.419 44.721 45.100 0.067 0.000 0.626 126 G HN 0.541 nan 8.290 nan 0.000 0.503 127 N N 2.476 121.206 118.700 0.051 0.000 2.401 127 N HA 0.492 5.232 4.740 -0.000 0.000 0.255 127 N C 0.328 175.876 175.510 0.064 0.000 1.110 127 N CA 0.511 53.590 53.050 0.048 0.000 0.949 127 N CB 0.970 39.478 38.487 0.035 0.000 1.110 127 N HN 0.335 nan 8.380 nan 0.000 0.490 128 T N 2.422 117.016 114.554 0.067 0.000 2.900 128 T HA 0.436 4.786 4.350 -0.000 0.000 0.307 128 T C 0.272 175.006 174.700 0.056 0.000 1.065 128 T CA 0.019 62.158 62.100 0.066 0.000 1.105 128 T CB 0.392 69.299 68.868 0.064 0.000 0.979 128 T HN 0.264 nan 8.240 nan 0.000 0.544 129 L N 2.946 124.201 121.223 0.053 0.000 2.643 129 L HA 0.336 4.676 4.340 -0.000 0.000 0.256 129 L C -2.533 174.362 176.870 0.042 0.000 0.931 129 L CA -1.933 52.934 54.840 0.044 0.000 0.895 129 L CB 2.993 45.077 42.059 0.042 0.000 1.430 129 L HN 0.419 nan 8.230 nan 0.000 0.419 130 P HA 0.170 nan 4.420 nan 0.000 0.281 130 P C 0.636 177.958 177.300 0.036 0.000 1.286 130 P CA -0.321 62.800 63.100 0.034 0.000 0.772 130 P CB 1.078 32.794 31.700 0.028 0.000 0.862 131 M N 2.499 122.124 119.600 0.041 0.000 2.195 131 M HA -0.277 4.203 4.480 -0.000 0.000 0.254 131 M C 2.168 178.491 176.300 0.038 0.000 1.083 131 M CA 2.114 57.440 55.300 0.043 0.000 1.069 131 M CB -0.654 31.976 32.600 0.051 0.000 1.364 131 M HN 0.299 nan 8.290 nan 0.000 0.403 132 R N 0.804 121.325 120.500 0.035 0.000 2.211 132 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 132 R C 1.394 177.708 176.300 0.024 0.000 1.144 132 R CA 1.728 57.844 56.100 0.028 0.000 0.992 132 R CB -0.252 30.061 30.300 0.021 0.000 0.869 132 R HN 0.504 nan 8.270 nan 0.000 0.462 133 N N -0.024 118.691 118.700 0.025 0.000 2.571 133 N HA 0.050 4.790 4.740 -0.000 0.000 0.195 133 N C 0.675 176.199 175.510 0.023 0.000 1.040 133 N CA 0.535 53.598 53.050 0.022 0.000 0.890 133 N CB -0.144 38.356 38.487 0.021 0.000 1.233 133 N HN 0.265 nan 8.380 nan 0.000 0.435 134 I N 1.951 122.538 120.570 0.028 0.000 3.003 134 I HA 0.106 4.276 4.170 -0.000 0.000 0.294 134 I C -2.269 173.863 176.117 0.025 0.000 1.237 134 I CA -0.951 60.366 61.300 0.028 0.000 1.417 134 I CB 0.011 38.032 38.000 0.035 0.000 1.340 134 I HN -0.083 nan 8.210 nan 0.000 0.594 135 P HA 0.084 nan 4.420 nan 0.000 0.273 135 P C -1.102 176.211 177.300 0.021 0.000 1.258 135 P CA -0.286 62.824 63.100 0.018 0.000 0.802 135 P CB 0.318 32.026 31.700 0.012 0.000 1.040 136 V N 0.101 120.026 119.914 0.018 0.000 2.357 136 V HA 0.581 4.701 4.120 -0.000 0.000 0.284 136 V C 1.042 177.145 176.094 0.015 0.000 1.018 136 V CA 0.628 62.940 62.300 0.021 0.000 0.841 136 V CB 0.190 32.026 31.823 0.022 0.000 0.991 136 V HN 0.960 nan 8.190 nan 0.000 0.437 137 G N 3.652 112.462 108.800 0.016 0.000 2.192 137 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 137 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 137 G C 0.336 175.233 174.900 -0.004 0.000 0.999 137 G CA 0.013 45.118 45.100 0.008 0.000 0.659 137 G HN 0.696 nan 8.290 nan 0.000 0.503 138 S N 0.689 116.390 115.700 0.002 0.000 2.576 138 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 138 S C 1.845 176.436 174.600 -0.015 0.000 1.352 138 S CA 0.587 58.782 58.200 -0.008 0.000 1.021 138 S CB 1.294 64.499 63.200 0.007 0.000 0.887 138 S HN 1.007 nan 8.310 nan 0.000 0.542 139 T N -1.034 113.492 114.554 -0.047 0.000 3.072 139 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 139 T C 1.102 175.812 174.700 0.018 0.000 1.127 139 T CA 0.482 62.534 62.100 -0.080 0.000 1.107 139 T CB -0.928 67.842 68.868 -0.164 0.000 0.910 139 T HN 0.510 nan 8.240 nan 0.000 0.513 140 V N 0.574 120.514 119.914 0.043 0.000 0.691 140 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 140 V C 0.739 176.943 176.094 0.183 0.000 0.769 140 V CA 1.583 63.944 62.300 0.102 0.000 3.097 140 V CB -1.551 30.337 31.823 0.108 0.000 0.182 140 V HN 1.015 nan 8.190 nan 0.000 0.065 141 H N -0.938 118.180 119.070 0.080 0.000 3.378 141 H HA 0.169 4.725 4.556 0.000 0.000 0.259 141 H C 0.047 175.426 175.328 0.086 0.000 1.569 141 H CA -0.166 55.938 56.048 0.092 0.000 1.282 141 H CB 0.192 30.000 29.762 0.075 0.000 1.869 141 H HN 0.901 nan 8.280 nan 0.000 0.872 142 N N 2.148 120.784 118.700 -0.107 0.000 2.380 142 N HA 0.057 4.797 4.740 -0.000 0.000 0.292 142 N C -0.699 174.805 175.510 -0.010 0.000 1.302 142 N CA 0.210 53.188 53.050 -0.121 0.000 1.007 142 N CB -0.007 38.328 38.487 -0.254 0.000 1.408 142 N HN 0.388 nan 8.380 nan 0.000 0.487 143 V N 1.965 121.896 119.914 0.027 0.000 3.319 143 V HA 0.131 4.251 4.120 -0.000 0.000 0.303 143 V C 0.784 176.880 176.094 0.003 0.000 1.094 143 V CA -0.326 61.991 62.300 0.027 0.000 1.106 143 V CB 0.869 32.712 31.823 0.032 0.000 1.099 143 V HN 0.683 nan 8.190 nan 0.000 0.476 144 E N 1.287 121.488 120.200 0.003 0.000 2.185 144 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 144 E C 0.566 177.147 176.600 -0.031 0.000 0.879 144 E CA -0.664 55.729 56.400 -0.012 0.000 0.756 144 E CB 1.214 30.917 29.700 0.006 0.000 1.152 144 E HN 0.589 nan 8.360 nan 0.000 0.416 145 M N 2.220 121.786 119.600 -0.057 0.000 2.539 145 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 145 M C 0.510 176.752 176.300 -0.096 0.000 1.064 145 M CA 1.986 57.231 55.300 -0.091 0.000 1.077 145 M CB -0.832 31.707 32.600 -0.103 0.000 1.246 145 M HN 0.372 nan 8.290 nan 0.000 0.470 146 K N 0.308 120.661 120.400 -0.078 0.000 2.098 146 K HA 0.247 4.567 4.320 -0.000 0.000 0.258 146 K C -2.168 174.419 176.600 -0.022 0.000 0.973 146 K CA -1.788 54.463 56.287 -0.060 0.000 0.898 146 K CB 0.612 33.077 32.500 -0.059 0.000 1.057 146 K HN 0.095 nan 8.250 nan 0.000 0.447 147 P HA -0.039 nan 4.420 nan 0.000 0.258 147 P C 0.201 177.505 177.300 0.007 0.000 1.563 147 P CA 0.708 63.814 63.100 0.010 0.000 1.241 147 P CB -0.251 31.460 31.700 0.018 0.000 1.811 148 G N 2.495 111.300 108.800 0.008 0.000 2.192 148 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.193 148 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.193 148 G C 0.912 175.817 174.900 0.009 0.000 0.999 148 G CA 0.146 45.253 45.100 0.011 0.000 0.659 148 G HN 0.494 nan 8.290 nan 0.000 0.503 149 K N 0.255 120.654 120.400 -0.001 0.000 1.984 149 K HA 0.270 4.590 4.320 -0.000 0.000 0.209 149 K C 1.954 178.558 176.600 0.006 0.000 1.046 149 K CA 2.312 58.594 56.287 -0.008 0.000 0.934 149 K CB -0.284 32.199 32.500 -0.029 0.000 0.717 149 K HN 1.077 nan 8.250 nan 0.000 0.438 150 G N -1.574 107.233 108.800 0.011 0.000 4.362 150 G HA2 0.130 4.090 3.960 -0.000 0.000 0.220 150 G HA3 0.130 4.090 3.960 -0.000 0.000 0.220 150 G C 0.009 174.934 174.900 0.042 0.000 0.795 150 G CA -0.023 45.105 45.100 0.046 0.000 0.920 150 G HN 0.681 nan 8.290 nan 0.000 0.715 151 G N -0.092 108.704 108.800 -0.006 0.000 3.277 151 G HA2 0.143 4.103 3.960 -0.000 0.000 0.684 151 G HA3 0.143 4.103 3.960 -0.000 0.000 0.684 151 G C 0.001 174.826 174.900 -0.125 0.000 0.923 151 G CA 0.424 45.510 45.100 -0.023 0.000 0.779 151 G HN 0.957 nan 8.290 nan 0.000 0.508 152 Q N 0.575 120.303 119.800 -0.121 0.000 2.040 152 Q HA 0.308 4.648 4.340 -0.000 0.000 0.212 152 Q C 0.784 176.719 176.000 -0.108 0.000 0.766 152 Q CA -0.254 55.447 55.803 -0.170 0.000 0.967 152 Q CB 1.041 29.685 28.738 -0.157 0.000 1.202 152 Q HN 0.608 nan 8.270 nan 0.000 0.446 153 L N 0.761 121.945 121.223 -0.064 0.000 2.325 153 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 153 L C 0.455 177.323 176.870 -0.003 0.000 1.054 153 L CA -0.807 54.015 54.840 -0.030 0.000 0.804 153 L CB 1.296 43.348 42.059 -0.012 0.000 1.200 153 L HN 0.218 nan 8.230 nan 0.000 0.436 154 A N 2.358 125.182 122.820 0.008 0.000 2.640 154 A HA -0.241 4.079 4.320 -0.000 0.000 0.300 154 A C 1.454 179.074 177.584 0.061 0.000 1.499 154 A CA 1.277 53.340 52.037 0.043 0.000 0.759 154 A CB -1.339 17.726 19.000 0.109 0.000 1.048 154 A HN 0.933 nan 8.150 nan 0.000 0.450 155 R N 0.099 120.609 120.500 0.017 0.000 2.173 155 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 155 R C 1.576 177.910 176.300 0.056 0.000 1.035 155 R CA 0.970 57.089 56.100 0.033 0.000 1.004 155 R CB 0.051 30.331 30.300 -0.034 0.000 0.917 155 R HN 0.725 nan 8.270 nan 0.000 0.462 156 S N -0.211 115.508 115.700 0.032 0.000 2.596 156 S HA 0.354 4.824 4.470 -0.000 0.000 0.260 156 S C 0.033 174.664 174.600 0.052 0.000 1.336 156 S CA -0.394 57.825 58.200 0.031 0.000 0.993 156 S CB 0.679 63.894 63.200 0.024 0.000 0.923 156 S HN 0.323 nan 8.310 nan 0.000 0.567 157 A N 0.936 123.782 122.820 0.044 0.000 2.407 157 A HA 0.541 4.861 4.320 -0.000 0.000 0.248 157 A C 1.501 179.132 177.584 0.078 0.000 1.082 157 A CA 0.157 52.230 52.037 0.060 0.000 0.785 157 A CB -0.943 18.074 19.000 0.028 0.000 1.020 157 A HN 2.124 nan 8.150 nan 0.000 0.489 158 G N 0.903 109.750 108.800 0.080 0.000 2.196 158 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 158 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 158 G C 0.690 175.593 174.900 0.005 0.000 0.975 158 G CA 1.635 46.777 45.100 0.070 0.000 0.648 158 G HN 2.057 nan 8.290 nan 0.000 0.538 159 T N -1.344 113.204 114.554 -0.010 0.000 2.816 159 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 159 T C -0.161 174.532 174.700 -0.011 0.000 0.993 159 T CA 0.521 62.539 62.100 -0.136 0.000 0.994 159 T CB 1.940 70.780 68.868 -0.046 0.000 1.025 159 T HN 1.825 nan 8.240 nan 0.000 0.529 160 Y N -2.894 117.450 120.300 0.073 0.000 2.810 160 Y HA 0.631 5.181 4.550 -0.000 0.000 0.355 160 Y C -2.089 173.846 175.900 0.059 0.000 1.211 160 Y CA -1.859 56.286 58.100 0.074 0.000 1.112 160 Y CB 0.157 38.635 38.460 0.029 0.000 1.383 160 Y HN 0.619 nan 8.280 nan 0.000 0.458 161 V N 1.649 121.798 119.914 0.391 0.000 2.888 161 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 161 V C -1.196 175.007 176.094 0.181 0.000 1.114 161 V CA -0.957 61.495 62.300 0.254 0.000 0.940 161 V CB 2.090 33.999 31.823 0.144 0.000 1.021 161 V HN 0.779 nan 8.190 nan 0.000 0.426 162 Q N 3.799 123.683 119.800 0.140 0.000 2.293 162 Q HA 0.546 4.886 4.340 -0.000 0.000 0.261 162 Q C -0.738 175.298 176.000 0.061 0.000 0.960 162 Q CA -0.796 55.051 55.803 0.073 0.000 0.882 162 Q CB 2.356 31.126 28.738 0.052 0.000 1.275 162 Q HN 0.538 nan 8.270 nan 0.000 0.445 163 I N 3.912 124.510 120.570 0.047 0.000 2.352 163 I HA -0.063 4.107 4.170 -0.000 0.000 0.303 163 I C 1.287 177.427 176.117 0.038 0.000 1.194 163 I CA 0.317 61.645 61.300 0.046 0.000 1.518 163 I CB -0.542 37.484 38.000 0.042 0.000 1.489 163 I HN 0.619 nan 8.210 nan 0.000 0.702 164 V N 4.582 124.520 119.914 0.041 0.000 2.380 164 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 164 V C 1.161 177.275 176.094 0.033 0.000 1.063 164 V CA 1.849 64.170 62.300 0.035 0.000 1.055 164 V CB -0.679 31.166 31.823 0.036 0.000 0.657 164 V HN 0.897 nan 8.190 nan 0.000 0.455 165 A N -0.579 122.264 122.820 0.039 0.000 2.522 165 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 165 A C -0.794 176.820 177.584 0.051 0.000 1.039 165 A CA -0.630 51.431 52.037 0.040 0.000 0.643 165 A CB 1.019 20.041 19.000 0.036 0.000 1.310 165 A HN 0.424 nan 8.150 nan 0.000 0.436 166 R N 0.381 120.912 120.500 0.052 0.000 2.621 166 R HA 0.786 5.126 4.340 -0.000 0.000 0.284 166 R C -2.101 174.237 176.300 0.062 0.000 0.998 166 R CA -0.619 55.520 56.100 0.065 0.000 0.895 166 R CB 1.978 32.312 30.300 0.056 0.000 1.195 166 R HN 0.384 nan 8.270 nan 0.000 0.450 167 D N 2.430 122.880 120.400 0.082 0.000 2.375 167 D HA 0.389 5.029 4.640 -0.000 0.000 0.259 167 D C 0.545 176.886 176.300 0.067 0.000 1.235 167 D CA 0.745 54.787 54.000 0.071 0.000 0.924 167 D CB 1.592 42.438 40.800 0.076 0.000 1.143 167 D HN 0.913 nan 8.370 nan 0.000 0.529 168 G N 2.080 110.901 108.800 0.035 0.000 2.779 168 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.284 168 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.284 168 G C 1.014 175.903 174.900 -0.018 0.000 1.326 168 G CA 0.302 45.405 45.100 0.005 0.000 0.983 168 G HN 0.751 nan 8.290 nan 0.000 0.555 169 A N -0.691 122.082 122.820 -0.079 0.000 2.252 169 A HA 0.668 4.988 4.320 -0.000 0.000 0.213 169 A C 0.645 178.157 177.584 -0.119 0.000 1.188 169 A CA 0.480 52.427 52.037 -0.150 0.000 0.863 169 A CB 0.205 19.035 19.000 -0.284 0.000 0.893 169 A HN 0.657 nan 8.150 nan 0.000 0.495 170 Y N -0.900 119.430 120.300 0.049 0.000 2.387 170 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 170 Y C -0.339 175.592 175.900 0.051 0.000 1.067 170 Y CA -1.111 57.027 58.100 0.063 0.000 1.114 170 Y CB 2.099 40.614 38.460 0.092 0.000 1.208 170 Y HN -0.141 nan 8.280 nan 0.000 0.458 171 V N 2.667 122.728 119.914 0.244 0.000 2.357 171 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 171 V C 0.002 176.156 176.094 0.100 0.000 1.018 171 V CA -0.707 61.674 62.300 0.136 0.000 0.841 171 V CB 1.682 33.566 31.823 0.101 0.000 0.991 171 V HN 0.814 nan 8.190 nan 0.000 0.437 172 T N 7.595 122.198 114.554 0.082 0.000 2.739 172 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 172 T C -0.318 174.412 174.700 0.050 0.000 0.929 172 T CA -0.422 61.713 62.100 0.057 0.000 1.014 172 T CB -0.401 68.498 68.868 0.051 0.000 0.914 172 T HN 0.556 nan 8.240 nan 0.000 0.509 173 L N 2.501 123.752 121.223 0.046 0.000 2.331 173 L HA 0.744 5.084 4.340 -0.000 0.000 0.268 173 L C -0.077 176.821 176.870 0.047 0.000 1.015 173 L CA -1.524 53.345 54.840 0.049 0.000 0.807 173 L CB 1.584 43.675 42.059 0.053 0.000 1.293 173 L HN 0.560 nan 8.230 nan 0.000 0.451 174 R N 1.829 122.364 120.500 0.058 0.000 2.239 174 R HA 0.577 4.917 4.340 -0.000 0.000 0.332 174 R C -0.872 175.469 176.300 0.068 0.000 0.988 174 R CA -0.592 55.543 56.100 0.059 0.000 0.859 174 R CB 0.800 31.139 30.300 0.066 0.000 1.148 174 R HN 0.754 nan 8.270 nan 0.000 0.482 175 L N 3.309 124.558 121.223 0.044 0.000 2.473 175 L HA 0.157 4.497 4.340 -0.000 0.000 0.268 175 L C 1.854 178.733 176.870 0.015 0.000 1.215 175 L CA -0.472 54.385 54.840 0.029 0.000 0.823 175 L CB 0.414 42.478 42.059 0.010 0.000 1.099 175 L HN 0.606 nan 8.230 nan 0.000 0.483 176 R N 0.877 121.360 120.500 -0.029 0.000 2.193 176 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 176 R C 1.921 178.184 176.300 -0.060 0.000 1.110 176 R CA 1.414 57.453 56.100 -0.101 0.000 0.988 176 R CB -0.325 29.859 30.300 -0.193 0.000 0.871 176 R HN 0.835 nan 8.270 nan 0.000 0.458 177 S N -1.140 114.541 115.700 -0.031 0.000 2.720 177 S HA 0.064 4.534 4.470 -0.000 0.000 0.222 177 S C 1.237 175.834 174.600 -0.004 0.000 0.958 177 S CA 0.615 58.804 58.200 -0.019 0.000 0.943 177 S CB 0.047 63.239 63.200 -0.013 0.000 0.779 177 S HN 0.458 nan 8.310 nan 0.000 0.526 178 G N 0.585 109.388 108.800 0.005 0.000 2.189 178 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 178 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 178 G C -0.136 174.775 174.900 0.018 0.000 0.975 178 G CA 0.513 45.624 45.100 0.018 0.000 0.644 178 G HN 0.748 nan 8.290 nan 0.000 0.537 179 E N -0.571 119.637 120.200 0.014 0.000 2.319 179 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 179 E C 0.041 176.654 176.600 0.020 0.000 1.050 179 E CA -0.883 55.526 56.400 0.014 0.000 0.878 179 E CB 0.361 30.067 29.700 0.009 0.000 1.066 179 E HN 0.088 nan 8.360 nan 0.000 0.406 180 M N 3.727 123.339 119.600 0.020 0.000 2.061 180 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 180 M C -0.692 175.622 176.300 0.022 0.000 1.112 180 M CA -0.166 55.148 55.300 0.023 0.000 1.021 180 M CB 0.819 33.432 32.600 0.021 0.000 1.530 180 M HN 0.272 nan 8.290 nan 0.000 0.437 181 R N 2.717 123.232 120.500 0.024 0.000 2.787 181 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 181 R C -0.913 175.401 176.300 0.023 0.000 0.993 181 R CA -0.647 55.468 56.100 0.024 0.000 0.993 181 R CB 1.828 32.136 30.300 0.013 0.000 1.155 181 R HN 0.588 nan 8.270 nan 0.000 0.486 182 K N 1.072 121.485 120.400 0.021 0.000 2.292 182 K HA 0.419 4.739 4.320 -0.000 0.000 0.257 182 K C -0.935 175.628 176.600 -0.062 0.000 0.940 182 K CA -0.581 55.703 56.287 -0.005 0.000 0.811 182 K CB 2.390 34.866 32.500 -0.039 0.000 1.120 182 K HN 0.188 nan 8.250 nan 0.000 0.428 183 V N 2.131 122.038 119.914 -0.012 0.000 3.103 183 V HA 0.150 4.270 4.120 -0.000 0.000 0.318 183 V C 0.718 176.929 176.094 0.196 0.000 1.114 183 V CA -0.366 61.931 62.300 -0.005 0.000 1.020 183 V CB 1.899 33.735 31.823 0.021 0.000 1.085 183 V HN 0.827 nan 8.190 nan 0.000 0.446 184 E N 1.962 122.288 120.200 0.211 0.000 2.515 184 E HA -0.013 4.337 4.350 -0.000 0.000 0.201 184 E C 1.477 178.203 176.600 0.211 0.000 1.071 184 E CA 0.870 57.495 56.400 0.376 0.000 0.880 184 E CB 0.116 29.935 29.700 0.199 0.000 0.828 184 E HN 0.919 nan 8.360 nan 0.000 0.540 185 A N 1.407 124.324 122.820 0.162 0.000 2.066 185 A HA -0.296 4.024 4.320 -0.000 0.000 0.231 185 A C 1.177 178.797 177.584 0.060 0.000 0.465 185 A CA 1.924 54.021 52.037 0.099 0.000 1.110 185 A CB -1.717 17.337 19.000 0.090 0.000 1.434 185 A HN 0.400 nan 8.150 nan 0.000 0.706 186 D N 0.406 120.835 120.400 0.049 0.000 2.355 186 D HA 0.164 4.804 4.640 -0.000 0.000 0.253 186 D C 0.056 176.375 176.300 0.031 0.000 1.187 186 D CA 1.079 55.097 54.000 0.030 0.000 0.900 186 D CB -0.741 40.070 40.800 0.017 0.000 0.915 186 D HN 0.668 nan 8.370 nan 0.000 0.516 187 C N 1.462 120.785 119.300 0.037 0.000 2.281 187 C HA 0.406 4.866 4.460 -0.000 0.000 0.325 187 C C 0.960 175.970 174.990 0.034 0.000 1.282 187 C CA -1.408 57.628 59.018 0.030 0.000 1.640 187 C CB 0.405 28.160 27.740 0.025 0.000 2.288 187 C HN 0.187 nan 8.230 nan 0.000 0.507 188 R N 1.977 122.497 120.500 0.033 0.000 2.863 188 R HA 0.452 4.792 4.340 -0.000 0.000 0.273 188 R C 0.680 177.005 176.300 0.042 0.000 1.057 188 R CA 0.277 56.400 56.100 0.038 0.000 1.191 188 R CB 0.171 30.495 30.300 0.039 0.000 1.104 188 R HN 0.906 nan 8.270 nan 0.000 0.519 189 A N -0.349 122.501 122.820 0.050 0.000 2.577 189 A HA 0.104 4.424 4.320 -0.000 0.000 0.195 189 A C 0.213 177.845 177.584 0.080 0.000 1.407 189 A CA 0.212 52.282 52.037 0.057 0.000 1.056 189 A CB -0.507 18.531 19.000 0.064 0.000 1.165 189 A HN 1.028 nan 8.150 nan 0.000 0.472 190 T N -1.486 113.116 114.554 0.081 0.000 0.541 190 T HA -0.140 4.210 4.350 -0.000 0.000 0.774 190 T C -0.183 174.609 174.700 0.154 0.000 0.992 190 T CA 1.251 63.419 62.100 0.114 0.000 4.077 190 T CB -1.126 67.819 68.868 0.128 0.000 2.303 190 T HN 1.185 nan 8.240 nan 0.000 0.398 191 L N 1.289 122.607 121.223 0.159 0.000 2.327 191 L HA 0.767 5.107 4.340 -0.000 0.000 0.258 191 L C 1.060 177.958 176.870 0.047 0.000 1.024 191 L CA -0.082 54.822 54.840 0.106 0.000 0.825 191 L CB 1.780 43.871 42.059 0.053 0.000 1.386 191 L HN 1.873 nan 8.230 nan 0.000 0.417 192 G N 0.778 109.554 108.800 -0.040 0.000 2.705 192 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 192 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 192 G C -0.867 173.817 174.900 -0.361 0.000 1.285 192 G CA -0.851 44.157 45.100 -0.153 0.000 0.800 192 G HN 0.589 nan 8.290 nan 0.000 0.611 193 E N -0.692 119.357 120.200 -0.251 0.000 2.390 193 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 193 E C 0.947 177.335 176.600 -0.353 0.000 1.076 193 E CA -0.268 56.018 56.400 -0.189 0.000 0.905 193 E CB 1.905 31.610 29.700 0.008 0.000 0.984 193 E HN 0.884 nan 8.360 nan 0.000 0.427 194 V N 2.511 122.311 119.914 -0.191 0.000 2.924 194 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 194 V C 0.857 176.971 176.094 0.034 0.000 1.073 194 V CA 0.409 62.728 62.300 0.033 0.000 1.098 194 V CB 0.864 32.869 31.823 0.303 0.000 1.000 194 V HN 0.753 nan 8.190 nan 0.000 0.484 195 G N 4.037 112.866 108.800 0.048 0.000 2.518 195 G HA2 0.138 4.098 3.960 -0.000 0.000 0.284 195 G HA3 0.138 4.098 3.960 -0.000 0.000 0.284 195 G C 0.557 175.483 174.900 0.044 0.000 1.362 195 G CA 0.668 45.788 45.100 0.034 0.000 1.065 195 G HN 1.332 nan 8.290 nan 0.000 0.561 196 N N -2.035 116.690 118.700 0.042 0.000 3.267 196 N HA -0.337 4.403 4.740 -0.000 0.000 0.194 196 N C 1.842 177.399 175.510 0.079 0.000 0.368 196 N CA 4.377 57.464 53.050 0.061 0.000 2.017 196 N CB -1.386 37.133 38.487 0.054 0.000 1.401 196 N HN 2.086 nan 8.380 nan 0.000 0.383 197 A N -1.423 121.455 122.820 0.096 0.000 2.617 197 A HA -0.366 3.954 4.320 -0.000 0.000 0.236 197 A C 1.072 178.711 177.584 0.091 0.000 0.551 197 A CA 2.819 54.911 52.037 0.092 0.000 1.144 197 A CB -2.378 16.667 19.000 0.076 0.000 1.384 197 A HN 0.921 nan 8.150 nan 0.000 0.694 198 E N -0.378 119.876 120.200 0.090 0.000 2.463 198 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 198 E C 1.185 177.845 176.600 0.100 0.000 1.083 198 E CA 0.671 57.116 56.400 0.075 0.000 0.872 198 E CB -0.367 29.371 29.700 0.063 0.000 0.966 198 E HN 0.939 nan 8.360 nan 0.000 0.491 199 H N 2.625 121.715 119.070 0.034 0.000 2.457 199 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 199 H C 1.877 177.226 175.328 0.035 0.000 1.064 199 H CA 1.734 57.804 56.048 0.037 0.000 1.330 199 H CB -0.080 29.699 29.762 0.028 0.000 1.395 199 H HN 0.367 nan 8.280 nan 0.000 0.541 200 M N -0.748 118.730 119.600 -0.203 0.000 2.696 200 M HA 0.088 4.568 4.480 -0.000 0.000 0.220 200 M C 0.142 176.367 176.300 -0.126 0.000 1.133 200 M CA 0.690 55.843 55.300 -0.245 0.000 1.016 200 M CB 0.358 32.886 32.600 -0.120 0.000 1.740 200 M HN 0.142 nan 8.290 nan 0.000 0.502 201 L N 0.292 121.468 121.223 -0.078 0.000 2.638 201 L HA 0.348 4.688 4.340 -0.000 0.000 0.232 201 L C 0.784 177.647 176.870 -0.012 0.000 1.099 201 L CA 0.267 55.092 54.840 -0.025 0.000 0.883 201 L CB -0.322 41.741 42.059 0.007 0.000 1.136 201 L HN 0.426 nan 8.230 nan 0.000 0.492 202 R N -0.911 119.576 120.500 -0.022 0.000 2.638 202 R HA -0.041 4.299 4.340 -0.000 0.000 0.268 202 R C 1.012 177.323 176.300 0.019 0.000 1.006 202 R CA 0.213 56.327 56.100 0.023 0.000 1.088 202 R CB 1.074 31.402 30.300 0.047 0.000 0.950 202 R HN -0.142 nan 8.270 nan 0.000 0.419 203 V N 3.371 123.312 119.914 0.046 0.000 3.539 203 V HA 0.012 4.132 4.120 -0.000 0.000 0.262 203 V C 1.026 177.152 176.094 0.052 0.000 1.381 203 V CA 0.659 62.987 62.300 0.046 0.000 1.060 203 V CB -0.241 31.617 31.823 0.058 0.000 0.842 203 V HN 0.888 nan 8.190 nan 0.000 0.445 204 L N -0.365 120.903 121.223 0.074 0.000 3.363 204 L HA -0.322 4.018 4.340 -0.000 0.000 0.346 204 L C 1.645 178.550 176.870 0.057 0.000 3.762 204 L CA 2.425 57.310 54.840 0.075 0.000 1.796 204 L CB -2.043 40.036 42.059 0.033 0.000 3.000 204 L HN 0.653 nan 8.230 nan 0.000 0.779 205 G N -0.464 108.357 108.800 0.035 0.000 3.594 205 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.285 205 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.285 205 G C 0.160 175.032 174.900 -0.047 0.000 1.551 205 G CA 0.884 46.001 45.100 0.029 0.000 1.061 205 G HN 0.835 nan 8.290 nan 0.000 0.624 206 K N 1.772 122.137 120.400 -0.058 0.000 2.286 206 K HA 0.613 4.933 4.320 -0.000 0.000 0.256 206 K C 1.569 178.052 176.600 -0.194 0.000 0.999 206 K CA 0.569 56.782 56.287 -0.122 0.000 0.908 206 K CB 0.849 33.276 32.500 -0.121 0.000 0.981 206 K HN 1.175 nan 8.250 nan 0.000 0.500 207 A N 2.351 125.051 122.820 -0.200 0.000 1.898 207 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 207 A C 2.332 179.708 177.584 -0.347 0.000 1.181 207 A CA 1.673 53.582 52.037 -0.214 0.000 0.620 207 A CB -1.407 17.498 19.000 -0.158 0.000 0.819 207 A HN 0.977 nan 8.150 nan 0.000 0.442 208 G N -0.038 108.484 108.800 -0.463 0.000 2.503 208 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.221 208 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.221 208 G C 1.732 175.783 174.900 -1.414 0.000 1.131 208 G CA 1.855 46.482 45.100 -0.789 0.000 0.756 208 G HN 0.850 nan 8.290 nan 0.000 0.572 209 A N 1.489 123.551 122.820 -1.263 0.000 1.863 209 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 209 A C 2.896 180.141 177.584 -0.566 0.000 1.233 209 A CA 3.213 54.680 52.037 -0.951 0.000 0.655 209 A CB -1.268 17.603 19.000 -0.216 0.000 0.839 209 A HN 1.160 nan 8.150 nan 0.000 0.454 210 A N -1.776 120.868 122.820 -0.292 0.000 2.024 210 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 210 A C 2.249 179.764 177.584 -0.114 0.000 1.164 210 A CA 1.813 53.776 52.037 -0.122 0.000 0.643 210 A CB -0.465 18.480 19.000 -0.091 0.000 0.806 210 A HN 0.413 nan 8.150 nan 0.000 0.451 211 R N -0.518 119.837 120.500 -0.241 0.000 2.055 211 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 211 R C 1.710 178.026 176.300 0.027 0.000 1.143 211 R CA 1.609 57.635 56.100 -0.122 0.000 0.945 211 R CB -1.047 29.155 30.300 -0.163 0.000 0.841 211 R HN 0.893 nan 8.270 nan 0.000 0.429 212 W N 0.646 121.965 121.300 0.031 0.000 3.223 212 W HA 0.165 4.825 4.660 -0.000 0.000 0.249 212 W C 0.841 177.400 176.519 0.067 0.000 1.331 212 W CA -0.438 56.927 57.345 0.034 0.000 1.522 212 W CB -0.811 28.659 29.460 0.016 0.000 1.098 212 W HN -0.022 nan 8.180 nan 0.000 0.729 213 R N 0.596 121.308 120.500 0.352 0.000 2.508 213 R HA 0.290 4.630 4.340 -0.000 0.000 0.300 213 R C 1.158 177.566 176.300 0.181 0.000 0.970 213 R CA 0.456 56.729 56.100 0.288 0.000 1.102 213 R CB 0.009 30.455 30.300 0.243 0.000 1.246 213 R HN 0.195 nan 8.270 nan 0.000 0.539 214 G N 1.073 109.967 108.800 0.156 0.000 2.341 214 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.278 214 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.278 214 G C -0.680 174.277 174.900 0.095 0.000 1.111 214 G CA 0.103 45.273 45.100 0.118 0.000 0.982 214 G HN 0.143 nan 8.290 nan 0.000 0.502 215 V N 1.787 121.748 119.914 0.078 0.000 2.555 215 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 215 V C 0.420 176.545 176.094 0.052 0.000 1.020 215 V CA -1.391 60.951 62.300 0.069 0.000 0.883 215 V CB 1.267 33.122 31.823 0.053 0.000 1.030 215 V HN 0.507 nan 8.190 nan 0.000 0.448 216 R N 4.401 124.950 120.500 0.081 0.000 2.679 216 R HA 0.373 4.713 4.340 -0.000 0.000 0.269 216 R C -2.227 174.107 176.300 0.056 0.000 1.076 216 R CA -1.555 54.587 56.100 0.071 0.000 1.160 216 R CB 0.311 30.669 30.300 0.097 0.000 1.054 216 R HN 0.392 nan 8.270 nan 0.000 0.507 217 P HA 0.062 nan 4.420 nan 0.000 0.270 217 P C -0.629 176.644 177.300 -0.045 0.000 1.223 217 P CA -0.054 63.030 63.100 -0.027 0.000 0.785 217 P CB 0.506 32.191 31.700 -0.024 0.000 0.923 218 T N 0.752 115.209 114.554 -0.163 0.000 2.792 218 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 218 T C -0.109 174.523 174.700 -0.113 0.000 0.990 218 T CA -0.480 61.443 62.100 -0.295 0.000 0.960 218 T CB 0.957 69.453 68.868 -0.620 0.000 0.939 218 T HN 0.089 nan 8.240 nan 0.000 0.439 219 V N 4.340 124.242 119.914 -0.019 0.000 2.465 219 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 219 V C 0.533 176.611 176.094 -0.025 0.000 1.045 219 V CA -1.000 61.293 62.300 -0.012 0.000 0.938 219 V CB 0.855 32.685 31.823 0.013 0.000 0.986 219 V HN 0.732 nan 8.190 nan 0.000 0.467 220 R N 2.945 123.417 120.500 -0.047 0.000 2.438 220 R HA 0.352 4.692 4.340 -0.000 0.000 0.287 220 R C 1.570 177.778 176.300 -0.154 0.000 1.077 220 R CA 0.422 56.483 56.100 -0.066 0.000 1.034 220 R CB 0.466 30.747 30.300 -0.032 0.000 0.993 220 R HN 0.903 nan 8.270 nan 0.000 0.459 221 G N 0.675 109.278 108.800 -0.329 0.000 2.459 221 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 221 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 221 G C 1.155 175.848 174.900 -0.345 0.000 1.183 221 G CA 1.192 45.834 45.100 -0.763 0.000 0.776 221 G HN 0.598 nan 8.290 nan 0.000 0.552 222 T N 0.452 114.898 114.554 -0.181 0.000 3.541 222 T HA 0.401 4.751 4.350 -0.000 0.000 0.255 222 T C 1.594 176.233 174.700 -0.101 0.000 1.158 222 T CA 1.184 63.181 62.100 -0.170 0.000 1.000 222 T CB -0.427 68.357 68.868 -0.140 0.000 1.008 222 T HN 0.345 nan 8.240 nan 0.000 0.568 223 A N 0.477 123.237 122.820 -0.099 0.000 2.390 223 A HA 0.501 4.821 4.320 -0.000 0.000 0.225 223 A C 0.759 178.308 177.584 -0.057 0.000 1.232 223 A CA -0.390 51.610 52.037 -0.063 0.000 0.964 223 A CB 0.247 19.217 19.000 -0.050 0.000 1.064 223 A HN 0.660 nan 8.150 nan 0.000 0.525 224 M N -1.100 118.458 119.600 -0.069 0.000 2.706 224 M HA 0.553 5.033 4.480 -0.000 0.000 0.304 224 M C -0.718 175.558 176.300 -0.039 0.000 1.217 224 M CA -0.927 54.346 55.300 -0.044 0.000 0.922 224 M CB 0.278 32.859 32.600 -0.032 0.000 1.637 224 M HN -0.045 nan 8.290 nan 0.000 0.492 225 N N 1.144 119.827 118.700 -0.028 0.000 2.482 225 N HA 0.216 4.956 4.740 -0.000 0.000 0.260 225 N C -2.065 173.431 175.510 -0.023 0.000 1.236 225 N CA -0.929 52.105 53.050 -0.027 0.000 0.938 225 N CB 0.393 38.866 38.487 -0.023 0.000 1.128 225 N HN 0.407 nan 8.380 nan 0.000 0.448 226 P HA -0.252 nan 4.420 nan 0.000 0.214 226 P C 1.330 178.612 177.300 -0.030 0.000 1.172 226 P CA 1.477 64.563 63.100 -0.023 0.000 0.925 226 P CB -0.047 31.639 31.700 -0.024 0.000 0.793 227 V N -1.914 117.980 119.914 -0.033 0.000 2.909 227 V HA -0.236 3.884 4.120 -0.000 0.000 0.265 227 V C 1.288 177.346 176.094 -0.059 0.000 1.128 227 V CA 2.424 64.698 62.300 -0.044 0.000 1.149 227 V CB -1.258 30.544 31.823 -0.035 0.000 0.725 227 V HN 0.056 nan 8.190 nan 0.000 0.511 228 D N -1.478 118.894 120.400 -0.047 0.000 2.380 228 D HA 0.176 4.816 4.640 -0.000 0.000 0.212 228 D C 0.586 176.852 176.300 -0.058 0.000 1.021 228 D CA 0.759 54.727 54.000 -0.054 0.000 0.884 228 D CB 0.257 41.042 40.800 -0.026 0.000 1.001 228 D HN 0.687 nan 8.370 nan 0.000 0.506 229 H N -1.073 117.906 119.070 -0.152 0.000 3.085 229 H HA 0.167 4.723 4.556 -0.000 0.000 0.356 229 H C -2.257 172.975 175.328 -0.161 0.000 1.178 229 H CA -1.201 54.728 56.048 -0.199 0.000 1.214 229 H CB 2.486 32.134 29.762 -0.190 0.000 1.881 229 H HN -0.352 nan 8.280 nan 0.000 0.538 230 P HA -0.109 nan 4.420 nan 0.000 0.217 230 P C 0.370 177.799 177.300 0.215 0.000 1.148 230 P CA 1.491 64.618 63.100 0.045 0.000 0.828 230 P CB -0.011 31.653 31.700 -0.061 0.000 0.783 231 H N -1.452 117.745 119.070 0.213 0.000 2.607 231 H HA 0.181 4.737 4.556 -0.000 0.000 0.288 231 H C 1.676 176.846 175.328 -0.263 0.000 1.058 231 H CA -0.643 55.254 56.048 -0.252 0.000 1.178 231 H CB -0.260 29.226 29.762 -0.460 0.000 1.340 231 H HN 0.151 nan 8.280 nan 0.000 0.591 232 G N 0.629 109.427 108.800 -0.004 0.000 2.326 232 G HA2 0.198 4.158 3.960 -0.000 0.000 0.232 232 G HA3 0.198 4.158 3.960 -0.000 0.000 0.232 232 G C 0.556 175.404 174.900 -0.086 0.000 1.559 232 G CA 0.055 45.128 45.100 -0.045 0.000 1.031 232 G HN 0.613 nan 8.290 nan 0.000 0.498 233 G N -2.813 105.952 108.800 -0.059 0.000 2.888 233 G HA2 0.436 4.396 3.960 -0.000 0.000 0.441 233 G HA3 0.436 4.396 3.960 -0.000 0.000 0.441 233 G C 0.324 175.190 174.900 -0.056 0.000 1.461 233 G CA 0.325 45.391 45.100 -0.057 0.000 0.897 233 G HN 2.126 nan 8.290 nan 0.000 0.547 234 G N -2.066 106.709 108.800 -0.041 0.000 2.635 234 G HA2 0.695 4.655 3.960 -0.000 0.000 0.194 234 G HA3 0.695 4.655 3.960 -0.000 0.000 0.194 234 G C 0.008 174.895 174.900 -0.022 0.000 1.198 234 G CA 1.022 46.102 45.100 -0.033 0.000 0.972 234 G HN 1.884 nan 8.290 nan 0.000 0.520 235 E N -1.226 118.963 120.200 -0.017 0.000 2.497 235 E HA 0.107 4.457 4.350 -0.000 0.000 0.273 235 E C 0.346 176.940 176.600 -0.009 0.000 1.045 235 E CA 2.119 58.512 56.400 -0.012 0.000 0.797 235 E CB -1.552 28.142 29.700 -0.011 0.000 1.352 235 E HN 2.510 nan 8.360 nan 0.000 0.399 236 G N 0.278 109.073 108.800 -0.009 0.000 3.030 236 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.233 236 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.233 236 G C 0.484 175.384 174.900 -0.000 0.000 1.091 236 G CA 0.191 45.288 45.100 -0.005 0.000 1.113 236 G HN 0.329 nan 8.290 nan 0.000 0.556 237 R N -0.599 119.901 120.500 -0.001 0.000 3.442 237 R HA -0.325 4.015 4.340 -0.000 0.000 0.216 237 R C 1.123 177.433 176.300 0.016 0.000 0.747 237 R CA 1.993 58.099 56.100 0.010 0.000 1.290 237 R CB -1.869 28.444 30.300 0.021 0.000 0.787 237 R HN 1.684 nan 8.270 nan 0.000 0.625 238 N N -1.414 117.307 118.700 0.036 0.000 6.420 238 N HA -0.208 4.532 4.740 -0.000 0.000 0.404 238 N C 0.177 175.761 175.510 0.123 0.000 0.965 238 N CA 1.604 54.686 53.050 0.053 0.000 1.925 238 N CB -0.776 37.718 38.487 0.012 0.000 0.731 238 N HN 0.494 nan 8.380 nan 0.000 0.511 239 F N -1.700 118.210 119.950 -0.066 0.000 1.811 239 F HA 0.237 4.764 4.527 0.000 0.000 0.239 239 F C 1.053 176.796 175.800 -0.095 0.000 1.269 239 F CA 1.625 59.567 58.000 -0.097 0.000 1.239 239 F CB -0.601 38.322 39.000 -0.128 0.000 2.058 239 F HN 0.971 nan 8.300 nan 0.000 0.113 240 G N 3.965 112.941 108.800 0.293 0.000 2.422 240 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.301 240 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.301 240 G C -0.086 174.885 174.900 0.118 0.000 0.981 240 G CA 1.310 46.480 45.100 0.117 0.000 0.994 240 G HN 0.553 nan 8.290 nan 0.000 0.514 241 K N -1.780 118.795 120.400 0.292 0.000 2.430 241 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 241 K C -0.699 175.979 176.600 0.130 0.000 1.043 241 K CA -1.106 55.285 56.287 0.175 0.000 0.899 241 K CB 1.277 33.868 32.500 0.152 0.000 1.472 241 K HN 0.275 nan 8.250 nan 0.000 0.451 242 H N 0.570 119.789 119.070 0.249 0.000 2.473 242 H HA 0.244 4.800 4.556 -0.000 0.000 0.327 242 H C -2.370 173.144 175.328 0.309 0.000 1.105 242 H CA -1.604 54.562 56.048 0.196 0.000 1.280 242 H CB 0.930 30.773 29.762 0.136 0.000 1.450 242 H HN 0.119 nan 8.280 nan 0.000 0.492 243 P HA -0.043 nan 4.420 nan 0.000 0.261 243 P C -1.062 176.531 177.300 0.488 0.000 1.203 243 P CA 0.228 63.600 63.100 0.454 0.000 0.767 243 P CB 0.235 32.085 31.700 0.251 0.000 0.785 244 V N 0.790 121.106 119.914 0.671 0.000 3.007 244 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 244 V C 0.077 176.240 176.094 0.114 0.000 1.120 244 V CA -0.928 61.553 62.300 0.303 0.000 0.980 244 V CB 1.719 33.690 31.823 0.245 0.000 1.033 244 V HN 0.503 nan 8.190 nan 0.000 0.429 245 T N 0.186 114.819 114.554 0.131 0.000 2.813 245 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 245 T C -1.514 173.149 174.700 -0.061 0.000 1.036 245 T CA -0.926 61.267 62.100 0.156 0.000 1.044 245 T CB 0.870 69.923 68.868 0.308 0.000 0.993 245 T HN 0.648 nan 8.240 nan 0.000 0.535 246 P HA -0.075 nan 4.420 nan 0.000 0.222 246 P C 0.298 177.003 177.300 -0.991 0.000 1.139 246 P CA 1.205 63.629 63.100 -1.126 0.000 0.790 246 P CB -0.000 30.857 31.700 -1.405 0.000 0.757 247 W N -1.146 120.030 121.300 -0.207 0.000 2.862 247 W HA 0.444 5.104 4.660 -0.000 0.000 0.426 247 W C 0.497 176.964 176.519 -0.087 0.000 0.950 247 W CA -0.213 57.056 57.345 -0.127 0.000 2.150 247 W CB -0.274 29.136 29.460 -0.082 0.000 1.161 247 W HN -0.032 nan 8.180 nan 0.000 0.696 248 G N 2.126 110.945 108.800 0.031 0.000 2.331 248 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.254 248 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.254 248 G C -0.809 174.155 174.900 0.106 0.000 0.879 248 G CA 0.291 45.428 45.100 0.061 0.000 1.287 248 G HN 0.341 nan 8.290 nan 0.000 0.383 249 V N 0.891 120.878 119.914 0.122 0.000 2.719 249 V HA 0.385 4.505 4.120 -0.000 0.000 0.289 249 V C 0.103 176.268 176.094 0.119 0.000 1.167 249 V CA -1.447 60.917 62.300 0.107 0.000 0.929 249 V CB 1.397 33.280 31.823 0.100 0.000 1.050 249 V HN 0.945 nan 8.190 nan 0.000 0.448 250 Q N 1.792 121.653 119.800 0.103 0.000 3.113 250 Q HA -0.082 4.258 4.340 -0.000 0.000 0.355 250 Q C 0.745 176.812 176.000 0.112 0.000 1.078 250 Q CA 0.950 56.820 55.803 0.111 0.000 1.197 250 Q CB -0.564 28.205 28.738 0.052 0.000 0.954 250 Q HN 0.860 nan 8.270 nan 0.000 0.415 251 T N 1.775 116.420 114.554 0.151 0.000 3.219 251 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 251 T C 0.903 175.668 174.700 0.108 0.000 1.099 251 T CA 0.202 62.383 62.100 0.135 0.000 0.988 251 T CB 0.205 69.179 68.868 0.176 0.000 0.999 251 T HN 0.283 nan 8.240 nan 0.000 0.550 252 K N 0.355 120.811 120.400 0.094 0.000 2.436 252 K HA 0.388 4.708 4.320 -0.000 0.000 0.198 252 K C 1.389 178.018 176.600 0.048 0.000 1.174 252 K CA 0.141 56.469 56.287 0.069 0.000 0.951 252 K CB 0.437 32.979 32.500 0.070 0.000 1.040 252 K HN 0.300 nan 8.250 nan 0.000 0.536 253 G N -0.337 108.490 108.800 0.045 0.000 3.341 253 G HA2 0.348 4.308 3.960 -0.000 0.000 0.177 253 G HA3 0.348 4.308 3.960 -0.000 0.000 0.177 253 G C -0.675 174.240 174.900 0.025 0.000 1.236 253 G CA -0.292 44.824 45.100 0.028 0.000 0.888 253 G HN -0.056 nan 8.290 nan 0.000 0.644 254 K N -1.581 118.828 120.400 0.015 0.000 1.888 254 K HA -0.231 4.089 4.320 -0.000 0.000 0.330 254 K C 0.741 177.347 176.600 0.010 0.000 1.719 254 K CA 1.714 58.008 56.287 0.012 0.000 0.669 254 K CB -1.206 31.305 32.500 0.018 0.000 0.941 254 K HN 0.619 nan 8.250 nan 0.000 0.795 255 K N -2.311 118.094 120.400 0.008 0.000 2.256 255 K HA -0.084 4.236 4.320 -0.000 0.000 0.130 255 K C 0.557 177.156 176.600 -0.000 0.000 2.157 255 K CA 1.828 58.118 56.287 0.005 0.000 1.240 255 K CB -0.087 32.414 32.500 0.002 0.000 2.378 255 K HN 0.898 nan 8.250 nan 0.000 0.491 256 T N -0.956 113.596 114.554 -0.004 0.000 12.209 256 T HA -0.335 4.015 4.350 -0.000 0.000 0.417 256 T C 0.258 174.949 174.700 -0.014 0.000 1.458 256 T CA 1.560 63.653 62.100 -0.013 0.000 2.409 256 T CB -1.445 67.412 68.868 -0.018 0.000 2.842 256 T HN 0.240 nan 8.240 nan 0.000 0.841 257 R N 2.960 123.453 120.500 -0.010 0.000 2.549 257 R HA 0.292 4.632 4.340 -0.000 0.000 0.336 257 R C -0.318 175.977 176.300 -0.009 0.000 0.891 257 R CA 1.370 57.464 56.100 -0.009 0.000 1.102 257 R CB -0.678 29.619 30.300 -0.005 0.000 0.899 257 R HN 0.630 nan 8.270 nan 0.000 0.407 258 S N 4.337 120.030 115.700 -0.010 0.000 2.564 258 S HA 0.123 4.593 4.470 -0.000 0.000 0.141 258 S C 0.300 174.895 174.600 -0.007 0.000 1.474 258 S CA -0.719 57.475 58.200 -0.009 0.000 1.236 258 S CB 0.013 63.206 63.200 -0.012 0.000 1.481 258 S HN 0.753 nan 8.310 nan 0.000 0.397 259 N N 2.663 121.361 118.700 -0.002 0.000 2.278 259 N HA 0.061 4.801 4.740 -0.000 0.000 0.181 259 N C 1.018 176.532 175.510 0.006 0.000 1.023 259 N CA 0.927 53.980 53.050 0.004 0.000 0.862 259 N CB -0.119 38.376 38.487 0.013 0.000 1.003 259 N HN 0.719 nan 8.380 nan 0.000 0.431 260 K N -0.088 120.314 120.400 0.003 0.000 3.281 260 K HA -0.234 4.086 4.320 -0.000 0.000 0.308 260 K C 0.941 177.542 176.600 0.001 0.000 1.218 260 K CA 1.195 57.480 56.287 -0.003 0.000 0.923 260 K CB -0.441 32.055 32.500 -0.007 0.000 1.222 260 K HN 0.257 nan 8.250 nan 0.000 0.440 261 R N -0.313 120.200 120.500 0.020 0.000 2.419 261 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 261 R C 1.199 177.556 176.300 0.094 0.000 0.899 261 R CA 1.163 57.288 56.100 0.040 0.000 1.048 261 R CB 0.592 30.917 30.300 0.042 0.000 1.182 261 R HN 0.353 nan 8.270 nan 0.000 0.544 262 T N -3.786 110.827 114.554 0.099 0.000 3.016 262 T HA 0.113 4.463 4.350 -0.000 0.000 0.271 262 T C 0.704 175.484 174.700 0.133 0.000 0.968 262 T CA -0.162 62.070 62.100 0.220 0.000 0.891 262 T CB 0.325 69.300 68.868 0.178 0.000 1.149 262 T HN -0.108 nan 8.240 nan 0.000 0.524 263 D N 2.744 123.156 120.400 0.020 0.000 2.203 263 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 263 D C 1.879 178.117 176.300 -0.103 0.000 0.997 263 D CA 1.604 55.590 54.000 -0.024 0.000 0.863 263 D CB -0.185 40.594 40.800 -0.035 0.000 0.928 263 D HN 0.582 nan 8.370 nan 0.000 0.458 264 K N 0.873 121.126 120.400 -0.244 0.000 2.059 264 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 264 K C 0.680 176.961 176.600 -0.532 0.000 1.050 264 K CA 1.157 57.151 56.287 -0.489 0.000 0.927 264 K CB -0.718 31.281 32.500 -0.836 0.000 0.714 264 K HN 0.170 nan 8.250 nan 0.000 0.447 265 F N 1.387 121.269 119.950 -0.114 0.000 2.871 265 F HA 0.404 4.931 4.527 -0.000 0.000 0.317 265 F C -0.356 175.383 175.800 -0.102 0.000 1.193 265 F CA -0.404 57.501 58.000 -0.159 0.000 1.311 265 F CB -0.124 38.755 39.000 -0.202 0.000 1.380 265 F HN -0.123 nan 8.300 nan 0.000 0.557 266 I N 0.370 120.949 120.570 0.015 0.000 2.599 266 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 266 I C 0.237 176.350 176.117 -0.007 0.000 1.168 266 I CA -0.380 60.930 61.300 0.016 0.000 1.060 266 I CB 2.026 40.037 38.000 0.018 0.000 1.249 266 I HN -0.030 nan 8.210 nan 0.000 0.442 267 V N 4.566 124.481 119.914 0.002 0.000 2.326 267 V HA 0.206 4.326 4.120 -0.000 0.000 0.237 267 V C 1.026 177.121 176.094 0.002 0.000 1.044 267 V CA 0.770 63.070 62.300 -0.001 0.000 1.035 267 V CB -0.123 31.704 31.823 0.007 0.000 0.675 267 V HN 0.587 nan 8.190 nan 0.000 0.470 268 R N 0.920 121.424 120.500 0.008 0.000 2.439 268 R HA 0.397 4.737 4.340 -0.000 0.000 0.310 268 R C -0.623 175.682 176.300 0.009 0.000 0.955 268 R CA -0.528 55.577 56.100 0.008 0.000 0.853 268 R CB 1.346 31.652 30.300 0.011 0.000 1.171 268 R HN 0.353 nan 8.270 nan 0.000 0.449 269 R N 2.397 122.901 120.500 0.007 0.000 2.531 269 R HA 0.154 4.494 4.340 -0.000 0.000 0.273 269 R C 0.266 176.570 176.300 0.007 0.000 1.070 269 R CA -0.581 55.523 56.100 0.007 0.000 1.112 269 R CB 0.777 31.080 30.300 0.004 0.000 1.049 269 R HN 0.501 nan 8.270 nan 0.000 0.508 270 R N 1.480 121.984 120.500 0.007 0.000 2.474 270 R HA -0.095 4.245 4.340 -0.000 0.000 0.290 270 R C -0.882 175.422 176.300 0.007 0.000 0.918 270 R CA 0.968 57.072 56.100 0.006 0.000 1.130 270 R CB 0.274 30.576 30.300 0.003 0.000 0.881 270 R HN 0.610 nan 8.270 nan 0.000 0.416 271 S N 0.000 115.705 115.700 0.008 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.205 58.200 0.008 0.000 1.107 271 S CB 0.000 63.205 63.200 0.008 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517