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 1d1t_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF LNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 T N -1.203 113.348 114.554 -0.006 0.000 2.978 2 T HA 0.437 4.787 4.350 -0.000 0.000 0.262 2 T C 1.540 176.226 174.700 -0.024 0.000 1.063 2 T CA 1.254 63.335 62.100 -0.032 0.000 1.140 2 T CB -0.088 68.745 68.868 -0.058 0.000 0.886 2 T HN 1.694 nan 8.240 nan 0.000 0.470 3 A N 1.135 123.953 122.820 -0.003 0.000 2.567 3 A HA 0.475 4.795 4.320 -0.000 0.000 0.240 3 A C 1.839 179.420 177.584 -0.005 0.000 1.053 3 A CA 0.432 52.470 52.037 0.002 0.000 0.755 3 A CB -1.121 17.885 19.000 0.010 0.000 0.978 3 A HN 1.383 nan 8.150 nan 0.000 0.507 4 G N 1.921 110.718 108.800 -0.006 0.000 2.396 4 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 4 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 4 G C 0.576 175.469 174.900 -0.012 0.000 1.069 4 G CA 0.778 45.874 45.100 -0.007 0.000 0.633 4 G HN 0.814 nan 8.290 nan 0.000 0.517 5 K N 0.413 120.802 120.400 -0.018 0.000 2.117 5 K HA 0.642 4.962 4.320 -0.000 0.000 0.240 5 K C 0.477 177.058 176.600 -0.031 0.000 1.031 5 K CA -0.518 55.756 56.287 -0.022 0.000 0.909 5 K CB 1.061 33.546 32.500 -0.026 0.000 1.097 5 K HN 0.208 nan 8.250 nan 0.000 0.492 6 V N 2.136 122.033 119.914 -0.028 0.000 2.465 6 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 6 V C 0.452 176.514 176.094 -0.054 0.000 1.045 6 V CA -0.611 61.672 62.300 -0.027 0.000 0.938 6 V CB 0.886 32.706 31.823 -0.006 0.000 0.986 6 V HN 0.462 nan 8.190 nan 0.000 0.467 7 I N 5.059 125.576 120.570 -0.088 0.000 2.321 7 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 7 I C 0.221 176.286 176.117 -0.087 0.000 0.998 7 I CA -0.487 60.714 61.300 -0.165 0.000 1.227 7 I CB 1.120 38.866 38.000 -0.423 0.000 1.368 7 I HN 0.514 nan 8.210 nan 0.000 0.466 8 K N 6.403 126.769 120.400 -0.056 0.000 2.248 8 K HA 0.556 4.876 4.320 -0.000 0.000 0.281 8 K C -0.729 175.886 176.600 0.026 0.000 1.054 8 K CA -0.421 55.870 56.287 0.007 0.000 0.903 8 K CB 1.192 33.703 32.500 0.018 0.000 1.077 8 K HN 0.784 nan 8.250 nan 0.000 0.474 9 C N 0.078 119.427 119.300 0.082 0.000 3.321 9 C HA 0.496 4.956 4.460 -0.000 0.000 0.329 9 C C -0.940 174.150 174.990 0.167 0.000 1.394 9 C CA -1.391 57.720 59.018 0.155 0.000 1.291 9 C CB 0.988 28.883 27.740 0.258 0.000 1.606 9 C HN 0.724 nan 8.230 nan 0.000 0.463 10 K N 0.945 121.470 120.400 0.209 0.000 2.090 10 K HA 0.787 5.107 4.320 -0.000 0.000 0.250 10 K C -0.235 176.531 176.600 0.276 0.000 1.004 10 K CA 0.095 56.495 56.287 0.189 0.000 0.919 10 K CB 1.566 34.150 32.500 0.140 0.000 1.045 10 K HN 1.216 nan 8.250 nan 0.000 0.471 11 A N 0.308 123.264 122.820 0.227 0.000 2.577 11 A HA 0.548 4.868 4.320 -0.000 0.000 0.297 11 A C -1.603 176.119 177.584 0.230 0.000 1.060 11 A CA -0.773 51.437 52.037 0.288 0.000 0.697 11 A CB 1.438 20.478 19.000 0.066 0.000 1.281 11 A HN 0.642 nan 8.150 nan 0.000 0.402 12 A N 1.666 124.728 122.820 0.404 0.000 2.415 12 A HA 0.567 4.887 4.320 -0.000 0.000 0.309 12 A C -0.040 177.739 177.584 0.326 0.000 1.356 12 A CA -0.147 52.062 52.037 0.286 0.000 0.998 12 A CB -0.568 18.530 19.000 0.163 0.000 1.145 12 A HN 1.263 nan 8.150 nan 0.000 0.545 13 V N 3.632 123.626 119.914 0.134 0.000 2.716 13 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 13 V C 0.120 176.092 176.094 -0.203 0.000 1.053 13 V CA -0.394 61.827 62.300 -0.132 0.000 0.984 13 V CB 1.600 33.161 31.823 -0.437 0.000 1.021 13 V HN 0.731 nan 8.190 nan 0.000 0.467 14 L N 2.678 123.706 121.223 -0.323 0.000 2.343 14 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 14 L C -0.143 176.577 176.870 -0.250 0.000 0.996 14 L CA -0.148 54.522 54.840 -0.282 0.000 0.831 14 L CB 1.819 43.755 42.059 -0.204 0.000 1.232 14 L HN 0.761 nan 8.230 nan 0.000 0.413 15 W N 0.966 122.243 121.300 -0.038 0.000 2.576 15 W HA 0.159 4.819 4.660 0.000 0.000 0.270 15 W C 0.841 177.266 176.519 -0.157 0.000 1.255 15 W CA 0.085 57.416 57.345 -0.023 0.000 1.314 15 W CB 0.631 30.067 29.460 -0.041 0.000 1.101 15 W HN 0.374 nan 8.180 nan 0.000 0.595 16 E N -0.785 119.255 120.200 -0.267 0.000 2.437 16 E HA 0.044 4.394 4.350 -0.000 0.000 0.280 16 E C -1.221 174.732 176.600 -1.077 0.000 1.044 16 E CA -0.878 55.074 56.400 -0.747 0.000 0.826 16 E CB 1.356 30.870 29.700 -0.310 0.000 1.358 16 E HN -0.181 nan 8.360 nan 0.000 0.459 17 Q N 1.144 120.228 119.800 -1.192 0.000 2.361 17 Q HA -0.013 4.327 4.340 -0.000 0.000 0.276 17 Q C -0.418 175.409 176.000 -0.289 0.000 1.022 17 Q CA 0.776 56.210 55.803 -0.615 0.000 0.898 17 Q CB 0.293 28.877 28.738 -0.257 0.000 1.246 17 Q HN 0.498 nan 8.270 nan 0.000 0.410 18 K N 0.894 121.198 120.400 -0.161 0.000 3.209 18 K HA -0.257 4.063 4.320 -0.000 0.000 0.289 18 K C -0.647 175.882 176.600 -0.119 0.000 1.191 18 K CA 1.007 57.233 56.287 -0.101 0.000 0.851 18 K CB -0.931 31.531 32.500 -0.063 0.000 1.242 18 K HN 0.694 nan 8.250 nan 0.000 0.480 19 Q N 0.363 120.058 119.800 -0.174 0.000 2.257 19 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 19 Q C -2.087 173.809 176.000 -0.173 0.000 0.997 19 Q CA -2.069 53.648 55.803 -0.143 0.000 0.873 19 Q CB 1.631 30.288 28.738 -0.134 0.000 1.312 19 Q HN -0.013 nan 8.270 nan 0.000 0.450 20 P HA 0.056 nan 4.420 nan 0.000 0.274 20 P C -0.749 176.471 177.300 -0.134 0.000 1.260 20 P CA -0.130 62.911 63.100 -0.097 0.000 0.793 20 P CB 0.546 32.237 31.700 -0.015 0.000 1.048 21 F N -0.453 119.426 119.950 -0.119 0.000 2.440 21 F HA 0.247 4.774 4.527 -0.000 0.000 0.323 21 F C 1.477 177.250 175.800 -0.045 0.000 1.192 21 F CA 0.948 58.879 58.000 -0.114 0.000 1.252 21 F CB 0.599 39.484 39.000 -0.192 0.000 1.214 21 F HN 0.163 nan 8.300 nan 0.000 0.578 22 S N 2.420 118.257 115.700 0.229 0.000 2.750 22 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 22 S C -0.829 173.859 174.600 0.147 0.000 1.165 22 S CA -0.687 57.624 58.200 0.184 0.000 1.047 22 S CB 0.134 63.525 63.200 0.318 0.000 1.056 22 S HN 0.457 nan 8.310 nan 0.000 0.481 23 I N 5.347 125.942 120.570 0.042 0.000 2.311 23 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 23 I C 0.723 176.862 176.117 0.038 0.000 1.131 23 I CA -0.160 61.122 61.300 -0.030 0.000 1.289 23 I CB 0.084 37.964 38.000 -0.200 0.000 1.446 23 I HN 0.562 nan 8.210 nan 0.000 0.524 24 E N 4.746 125.007 120.200 0.101 0.000 2.561 24 E HA 0.327 4.677 4.350 -0.000 0.000 0.254 24 E C -0.497 176.164 176.600 0.101 0.000 1.213 24 E CA -0.611 55.874 56.400 0.141 0.000 0.995 24 E CB 1.035 30.880 29.700 0.241 0.000 1.233 24 E HN 0.345 nan 8.360 nan 0.000 0.556 25 E N 0.697 120.963 120.200 0.110 0.000 2.176 25 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 25 E C -0.910 175.753 176.600 0.105 0.000 0.893 25 E CA -0.386 56.071 56.400 0.094 0.000 0.761 25 E CB 0.603 30.349 29.700 0.076 0.000 1.133 25 E HN 0.445 nan 8.360 nan 0.000 0.409 26 I N 0.072 120.700 120.570 0.097 0.000 3.206 26 I HA 0.669 4.839 4.170 -0.000 0.000 0.313 26 I C -1.002 175.176 176.117 0.101 0.000 1.103 26 I CA -0.982 60.376 61.300 0.097 0.000 0.985 26 I CB 2.212 40.249 38.000 0.061 0.000 1.240 26 I HN 0.235 nan 8.210 nan 0.000 0.464 27 E N 2.503 122.774 120.200 0.117 0.000 2.218 27 E HA 0.473 4.823 4.350 -0.000 0.000 0.263 27 E C -1.282 175.411 176.600 0.156 0.000 0.879 27 E CA -0.843 55.618 56.400 0.102 0.000 0.762 27 E CB 2.326 32.069 29.700 0.072 0.000 1.166 27 E HN 0.448 nan 8.360 nan 0.000 0.415 28 V N 1.897 121.897 119.914 0.142 0.000 2.350 28 V HA 0.452 4.572 4.120 -0.000 0.000 0.276 28 V C 0.618 176.738 176.094 0.042 0.000 1.028 28 V CA -0.758 61.643 62.300 0.169 0.000 0.860 28 V CB 0.943 32.904 31.823 0.230 0.000 0.990 28 V HN 0.848 nan 8.190 nan 0.000 0.453 29 A N 8.846 131.666 122.820 0.000 0.000 2.466 29 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 29 A C -1.859 175.709 177.584 -0.027 0.000 1.074 29 A CA -0.868 51.156 52.037 -0.020 0.000 0.774 29 A CB -0.182 18.797 19.000 -0.036 0.000 1.015 29 A HN 0.671 nan 8.150 nan 0.000 0.498 30 P HA 0.200 nan 4.420 nan 0.000 0.272 30 P C -2.732 174.556 177.300 -0.020 0.000 1.230 30 P CA -1.289 61.801 63.100 -0.017 0.000 0.788 30 P CB -0.227 31.464 31.700 -0.014 0.000 0.949 31 P HA 0.133 nan 4.420 nan 0.000 0.271 31 P C 0.010 177.298 177.300 -0.019 0.000 1.226 31 P CA 0.322 63.412 63.100 -0.017 0.000 0.765 31 P CB 0.805 32.502 31.700 -0.004 0.000 0.835 32 K N 1.283 121.666 120.400 -0.028 0.000 2.731 32 K HA 0.228 4.548 4.320 -0.000 0.000 0.284 32 K C 0.492 177.078 176.600 -0.023 0.000 1.027 32 K CA -0.458 55.813 56.287 -0.026 0.000 1.040 32 K CB -0.156 32.325 32.500 -0.032 0.000 1.334 32 K HN 0.337 nan 8.250 nan 0.000 0.498 33 T N 2.430 116.971 114.554 -0.022 0.000 2.866 33 T HA -0.010 4.340 4.350 -0.000 0.000 0.293 33 T C 0.026 174.712 174.700 -0.023 0.000 1.005 33 T CA 0.545 62.633 62.100 -0.020 0.000 1.162 33 T CB -0.059 68.798 68.868 -0.019 0.000 0.968 33 T HN 0.465 nan 8.240 nan 0.000 0.530 34 K N 0.547 120.936 120.400 -0.019 0.000 3.069 34 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 34 K C 0.109 176.695 176.600 -0.023 0.000 1.082 34 K CA 0.948 57.223 56.287 -0.020 0.000 0.782 34 K CB -1.015 31.472 32.500 -0.022 0.000 1.230 34 K HN 0.724 nan 8.250 nan 0.000 0.488 35 E N -0.333 119.854 120.200 -0.022 0.000 2.264 35 E HA 0.619 4.969 4.350 -0.000 0.000 0.260 35 E C -0.711 175.883 176.600 -0.010 0.000 0.961 35 E CA -1.176 55.210 56.400 -0.023 0.000 0.834 35 E CB 2.349 32.030 29.700 -0.032 0.000 1.230 35 E HN -0.062 nan 8.360 nan 0.000 0.412 36 V N 1.515 121.428 119.914 -0.002 0.000 2.612 36 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 36 V C -0.649 175.462 176.094 0.029 0.000 1.059 36 V CA -0.753 61.554 62.300 0.011 0.000 0.886 36 V CB 1.785 33.613 31.823 0.007 0.000 1.007 36 V HN 0.536 nan 8.190 nan 0.000 0.426 37 R N 4.655 125.183 120.500 0.047 0.000 2.221 37 R HA 0.709 5.049 4.340 -0.000 0.000 0.327 37 R C -1.108 175.254 176.300 0.105 0.000 1.033 37 R CA -0.244 55.910 56.100 0.089 0.000 0.887 37 R CB 0.700 31.062 30.300 0.103 0.000 1.057 37 R HN 0.709 nan 8.270 nan 0.000 0.455 38 I N 3.755 124.382 120.570 0.095 0.000 2.474 38 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 38 I C -0.306 175.745 176.117 -0.109 0.000 1.005 38 I CA -0.915 60.390 61.300 0.008 0.000 1.113 38 I CB 2.066 40.050 38.000 -0.026 0.000 1.289 38 I HN 0.495 nan 8.210 nan 0.000 0.436 39 K N 6.651 126.874 120.400 -0.295 0.000 2.253 39 K HA 0.391 4.711 4.320 -0.000 0.000 0.277 39 K C -0.683 175.602 176.600 -0.526 0.000 1.053 39 K CA -0.629 55.213 56.287 -0.742 0.000 0.892 39 K CB 0.743 32.815 32.500 -0.713 0.000 1.102 39 K HN 0.420 nan 8.250 nan 0.000 0.469 40 I N 6.609 126.782 120.570 -0.661 0.000 2.471 40 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 40 I C 1.174 176.882 176.117 -0.683 0.000 1.079 40 I CA 0.211 61.099 61.300 -0.687 0.000 1.398 40 I CB 0.726 38.149 38.000 -0.962 0.000 1.403 40 I HN 0.837 nan 8.210 nan 0.000 0.530 41 L N 5.097 126.115 121.223 -0.343 0.000 2.357 41 L HA 0.318 4.658 4.340 -0.000 0.000 0.211 41 L C 0.697 177.581 176.870 0.024 0.000 1.075 41 L CA 0.386 55.146 54.840 -0.133 0.000 0.830 41 L CB 0.200 42.211 42.059 -0.080 0.000 0.996 41 L HN 0.777 nan 8.230 nan 0.000 0.467 42 A N -1.194 121.624 122.820 -0.003 0.000 2.582 42 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 42 A C -0.914 176.708 177.584 0.063 0.000 1.059 42 A CA -0.278 51.824 52.037 0.109 0.000 0.705 42 A CB 1.571 20.605 19.000 0.057 0.000 1.279 42 A HN -0.156 nan 8.150 nan 0.000 0.404 43 T N 0.703 115.337 114.554 0.133 0.000 2.971 43 T HA 0.652 5.002 4.350 -0.000 0.000 0.304 43 T C 0.222 175.010 174.700 0.147 0.000 1.038 43 T CA 0.407 62.586 62.100 0.132 0.000 1.007 43 T CB 1.076 70.082 68.868 0.231 0.000 1.055 43 T HN 1.769 nan 8.240 nan 0.000 0.451 44 G N 2.908 111.761 108.800 0.088 0.000 2.477 44 G HA2 0.628 4.588 3.960 -0.000 0.000 0.304 44 G HA3 0.628 4.588 3.960 -0.000 0.000 0.304 44 G C -0.320 174.640 174.900 0.100 0.000 1.175 44 G CA -0.758 44.378 45.100 0.059 0.000 0.907 44 G HN 0.840 nan 8.290 nan 0.000 0.509 45 I N 1.159 121.741 120.570 0.020 0.000 2.282 45 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 45 I C 0.570 176.632 176.117 -0.093 0.000 1.090 45 I CA -0.457 60.823 61.300 -0.033 0.000 1.231 45 I CB 0.601 38.395 38.000 -0.342 0.000 1.434 45 I HN 0.331 nan 8.210 nan 0.000 0.487 46 C N 5.839 125.112 119.300 -0.046 0.000 2.539 46 C HA 0.233 4.693 4.460 -0.000 0.000 0.392 46 C C 2.197 177.174 174.990 -0.021 0.000 1.269 46 C CA -0.430 58.575 59.018 -0.021 0.000 2.250 46 C CB 0.917 28.675 27.740 0.030 0.000 2.584 46 C HN 0.933 nan 8.230 nan 0.000 0.589 47 R N 2.024 122.490 120.500 -0.058 0.000 2.152 47 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 47 R C 1.902 177.998 176.300 -0.341 0.000 1.117 47 R CA 2.643 58.666 56.100 -0.127 0.000 0.981 47 R CB -1.042 29.205 30.300 -0.088 0.000 0.870 47 R HN 0.930 nan 8.270 nan 0.000 0.451 48 T N 0.895 115.272 114.554 -0.295 0.000 2.746 48 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 48 T C 1.048 175.749 174.700 0.001 0.000 1.039 48 T CA 1.550 63.445 62.100 -0.341 0.000 1.142 48 T CB -0.344 68.481 68.868 -0.072 0.000 0.866 48 T HN 0.328 nan 8.240 nan 0.000 0.444 49 D N 1.134 121.648 120.400 0.190 0.000 2.149 49 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 49 D C 1.858 178.314 176.300 0.261 0.000 0.990 49 D CA 1.157 55.273 54.000 0.193 0.000 0.839 49 D CB -0.419 40.631 40.800 0.418 0.000 0.948 49 D HN 0.359 nan 8.370 nan 0.000 0.460 50 D N -0.532 120.057 120.400 0.315 0.000 2.264 50 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 50 D C 1.801 178.273 176.300 0.288 0.000 0.966 50 D CA 0.770 54.989 54.000 0.365 0.000 0.864 50 D CB 0.036 41.016 40.800 0.299 0.000 0.933 50 D HN 0.401 nan 8.370 nan 0.000 0.499 51 H N -1.248 117.918 119.070 0.161 0.000 2.353 51 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 51 H C 2.117 177.503 175.328 0.097 0.000 1.090 51 H CA 0.976 57.096 56.048 0.120 0.000 1.327 51 H CB 0.319 30.151 29.762 0.116 0.000 1.383 51 H HN 0.050 nan 8.280 nan 0.000 0.508 52 V N 1.206 121.235 119.914 0.192 0.000 2.343 52 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 52 V C 2.352 178.523 176.094 0.129 0.000 1.051 52 V CA 1.661 64.018 62.300 0.094 0.000 1.036 52 V CB -0.424 31.322 31.823 -0.129 0.000 0.654 52 V HN 0.391 nan 8.190 nan 0.000 0.451 53 I N -0.479 120.137 120.570 0.076 0.000 2.252 53 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 53 I C 2.510 178.660 176.117 0.055 0.000 1.102 53 I CA 1.284 62.591 61.300 0.012 0.000 1.385 53 I CB -0.466 37.515 38.000 -0.032 0.000 1.064 53 I HN 0.223 nan 8.210 nan 0.000 0.414 54 K N 0.776 121.242 120.400 0.111 0.000 2.217 54 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 54 K C 1.465 178.115 176.600 0.083 0.000 1.051 54 K CA 1.101 57.447 56.287 0.098 0.000 0.952 54 K CB -0.245 32.335 32.500 0.133 0.000 0.736 54 K HN 0.504 nan 8.250 nan 0.000 0.453 55 G N 1.447 110.314 108.800 0.111 0.000 2.131 55 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 55 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 55 G C 0.709 175.654 174.900 0.076 0.000 0.990 55 G CA 0.754 45.919 45.100 0.108 0.000 0.671 55 G HN 0.345 nan 8.290 nan 0.000 0.521 56 T N -2.706 111.884 114.554 0.061 0.000 3.107 56 T HA 0.588 4.938 4.350 -0.000 0.000 0.249 56 T C 0.610 175.309 174.700 -0.002 0.000 1.096 56 T CA 1.006 63.100 62.100 -0.010 0.000 1.012 56 T CB 0.419 69.218 68.868 -0.116 0.000 0.977 56 T HN 0.736 nan 8.240 nan 0.000 0.527 57 M N 3.333 122.984 119.600 0.084 0.000 2.197 57 M HA 0.524 5.004 4.480 -0.000 0.000 0.301 57 M C -0.653 175.699 176.300 0.086 0.000 0.987 57 M CA -1.582 53.789 55.300 0.117 0.000 0.921 57 M CB 1.790 34.533 32.600 0.237 0.000 1.569 57 M HN 0.085 nan 8.290 nan 0.000 0.431 58 V N 2.646 122.589 119.914 0.050 0.000 2.540 58 V HA 0.674 4.794 4.120 -0.000 0.000 0.297 58 V C -0.121 175.957 176.094 -0.027 0.000 1.024 58 V CA 0.217 62.525 62.300 0.013 0.000 1.105 58 V CB 0.098 31.920 31.823 -0.002 0.000 0.938 58 V HN 0.962 nan 8.190 nan 0.000 0.482 59 S N 3.477 119.103 115.700 -0.123 0.000 2.547 59 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 59 S C -0.814 173.474 174.600 -0.520 0.000 1.150 59 S CA -1.009 57.006 58.200 -0.308 0.000 0.850 59 S CB 1.774 64.726 63.200 -0.414 0.000 1.118 59 S HN 0.940 nan 8.310 nan 0.000 0.461 60 K N 1.695 121.771 120.400 -0.539 0.000 2.098 60 K HA 0.596 4.916 4.320 -0.000 0.000 0.261 60 K C -1.271 174.979 176.600 -0.584 0.000 0.987 60 K CA -0.251 55.728 56.287 -0.514 0.000 0.916 60 K CB 0.790 32.808 32.500 -0.804 0.000 1.039 60 K HN 0.454 nan 8.250 nan 0.000 0.455 61 F N 1.894 121.859 119.950 0.026 0.000 2.546 61 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 61 F C -1.744 174.178 175.800 0.202 0.000 1.076 61 F CA -2.087 55.968 58.000 0.092 0.000 0.928 61 F CB 1.449 40.478 39.000 0.047 0.000 1.189 61 F HN 0.406 nan 8.300 nan 0.000 0.465 62 P HA 0.327 nan 4.420 nan 0.000 0.274 62 P C -1.330 176.026 177.300 0.094 0.000 1.246 62 P CA -0.306 62.882 63.100 0.148 0.000 0.795 62 P CB 2.300 33.814 31.700 -0.310 0.000 1.006 63 V N 1.439 121.347 119.914 -0.009 0.000 3.012 63 V HA 0.412 4.532 4.120 -0.000 0.000 0.307 63 V C -0.998 175.042 176.094 -0.090 0.000 1.166 63 V CA -0.931 61.348 62.300 -0.035 0.000 0.974 63 V CB 2.086 33.823 31.823 -0.142 0.000 1.040 63 V HN 0.348 nan 8.190 nan 0.000 0.428 64 I N 7.040 127.562 120.570 -0.080 0.000 2.347 64 I HA 0.362 4.532 4.170 -0.000 0.000 0.283 64 I C 0.463 176.563 176.117 -0.028 0.000 1.058 64 I CA -0.577 60.671 61.300 -0.086 0.000 1.202 64 I CB 1.391 39.202 38.000 -0.316 0.000 1.386 64 I HN 0.648 nan 8.210 nan 0.000 0.475 65 V N 3.299 123.176 119.914 -0.062 0.000 3.751 65 V HA 0.876 4.996 4.120 -0.000 0.000 0.279 65 V C 0.656 176.454 176.094 -0.494 0.000 1.010 65 V CA -0.067 62.041 62.300 -0.321 0.000 1.015 65 V CB 0.465 31.946 31.823 -0.571 0.000 1.240 65 V HN 0.965 nan 8.190 nan 0.000 0.438 66 G N 0.221 108.631 108.800 -0.649 0.000 3.067 66 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 66 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 66 G C -0.351 174.434 174.900 -0.192 0.000 1.119 66 G CA 0.169 44.565 45.100 -1.173 0.000 0.790 66 G HN 2.359 nan 8.290 nan 0.000 0.605 67 H N -0.191 118.789 119.070 -0.149 0.000 3.943 67 H HA 0.257 4.813 4.556 -0.000 0.000 0.265 67 H C 0.226 175.557 175.328 0.006 0.000 1.133 67 H CA 0.433 56.462 56.048 -0.032 0.000 1.188 67 H CB 0.746 30.461 29.762 -0.078 0.000 1.486 67 H HN 0.578 nan 8.280 nan 0.000 0.795 68 E N 1.707 121.683 120.200 -0.373 0.000 2.035 68 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 68 E C -0.952 175.613 176.600 -0.059 0.000 0.953 68 E CA -0.384 55.930 56.400 -0.144 0.000 0.777 68 E CB 0.607 30.185 29.700 -0.204 0.000 1.104 68 E HN 0.516 nan 8.360 nan 0.000 0.408 69 A N 3.075 125.885 122.820 -0.016 0.000 2.564 69 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 69 A C -0.948 176.618 177.584 -0.030 0.000 1.102 69 A CA -0.764 51.257 52.037 -0.026 0.000 0.660 69 A CB 1.961 20.929 19.000 -0.054 0.000 1.283 69 A HN 0.407 nan 8.150 nan 0.000 0.430 70 T N -0.292 114.230 114.554 -0.052 0.000 2.893 70 T HA 0.853 5.203 4.350 -0.000 0.000 0.291 70 T C 0.104 174.746 174.700 -0.096 0.000 1.028 70 T CA -0.009 62.057 62.100 -0.056 0.000 0.995 70 T CB 1.914 70.753 68.868 -0.049 0.000 1.051 70 T HN 1.910 nan 8.240 nan 0.000 0.470 71 G N 0.718 109.463 108.800 -0.091 0.000 2.606 71 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 71 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 71 G C -2.043 172.801 174.900 -0.092 0.000 1.360 71 G CA -0.701 44.322 45.100 -0.129 0.000 0.783 71 G HN 0.613 nan 8.290 nan 0.000 0.484 72 I N 0.679 121.185 120.570 -0.107 0.000 2.530 72 I HA 0.363 4.532 4.170 -0.000 0.000 0.297 72 I C 0.236 176.326 176.117 -0.045 0.000 1.011 72 I CA -0.903 60.359 61.300 -0.063 0.000 1.107 72 I CB 1.702 39.670 38.000 -0.054 0.000 1.285 72 I HN 0.166 nan 8.210 nan 0.000 0.436 73 V N 5.743 125.649 119.914 -0.014 0.000 2.421 73 V HA 0.011 4.131 4.120 -0.000 0.000 0.271 73 V C 1.562 177.676 176.094 0.034 0.000 1.031 73 V CA 0.065 62.371 62.300 0.010 0.000 1.032 73 V CB 0.353 32.182 31.823 0.011 0.000 1.009 73 V HN 0.829 nan 8.190 nan 0.000 0.477 74 E N 3.869 124.112 120.200 0.072 0.000 2.230 74 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 74 E C 0.527 177.178 176.600 0.085 0.000 0.987 74 E CA 1.019 57.492 56.400 0.122 0.000 0.841 74 E CB 0.609 30.479 29.700 0.284 0.000 0.783 74 E HN 0.830 nan 8.360 nan 0.000 0.481 75 S N -0.122 115.618 115.700 0.066 0.000 2.580 75 S HA 0.439 4.909 4.470 -0.000 0.000 0.281 75 S C -0.322 174.296 174.600 0.030 0.000 1.129 75 S CA -0.945 57.280 58.200 0.041 0.000 0.862 75 S CB 0.413 63.635 63.200 0.036 0.000 1.090 75 S HN 0.262 nan 8.310 nan 0.000 0.451 76 I N 0.165 120.747 120.570 0.019 0.000 2.577 76 I HA 0.931 5.101 4.170 -0.000 0.000 0.305 76 I C 0.636 176.757 176.117 0.006 0.000 0.986 76 I CA -0.846 60.461 61.300 0.011 0.000 1.189 76 I CB 1.072 39.077 38.000 0.008 0.000 1.355 76 I HN 0.841 nan 8.210 nan 0.000 0.476 77 G N 2.495 111.295 108.800 0.001 0.000 2.563 77 G HA2 0.314 4.274 3.960 -0.000 0.000 0.283 77 G HA3 0.314 4.274 3.960 -0.000 0.000 0.283 77 G C -0.617 174.280 174.900 -0.005 0.000 1.309 77 G CA -0.476 44.621 45.100 -0.005 0.000 1.022 77 G HN 0.885 nan 8.290 nan 0.000 0.501 78 E N -1.002 119.194 120.200 -0.007 0.000 2.324 78 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 78 E C 1.020 177.615 176.600 -0.008 0.000 1.028 78 E CA 0.701 57.096 56.400 -0.007 0.000 0.890 78 E CB 0.295 29.990 29.700 -0.008 0.000 1.004 78 E HN 1.390 nan 8.360 nan 0.000 0.431 79 G N 2.803 111.599 108.800 -0.006 0.000 2.175 79 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 79 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 79 G C 0.023 174.919 174.900 -0.007 0.000 0.982 79 G CA -0.049 45.047 45.100 -0.007 0.000 0.641 79 G HN 0.605 nan 8.290 nan 0.000 0.527 80 V N 1.874 121.784 119.914 -0.005 0.000 2.521 80 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 80 V C 1.564 177.657 176.094 -0.003 0.000 1.034 80 V CA 1.417 63.714 62.300 -0.005 0.000 1.045 80 V CB 1.272 33.093 31.823 -0.003 0.000 0.974 80 V HN 0.800 nan 8.190 nan 0.000 0.480 81 T N -1.366 113.187 114.554 -0.003 0.000 3.016 81 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 81 T C 1.319 176.019 174.700 -0.000 0.000 0.968 81 T CA 0.487 62.586 62.100 -0.001 0.000 0.891 81 T CB 0.190 69.056 68.868 -0.002 0.000 1.149 81 T HN 0.688 nan 8.240 nan 0.000 0.524 82 T N 0.805 115.359 114.554 -0.001 0.000 3.057 82 T HA 0.418 4.768 4.350 -0.000 0.000 0.254 82 T C 0.609 175.310 174.700 0.002 0.000 1.094 82 T CA 0.481 62.581 62.100 0.000 0.000 1.088 82 T CB -0.325 68.543 68.868 -0.001 0.000 0.934 82 T HN 0.680 nan 8.240 nan 0.000 0.497 83 V N -1.268 118.647 119.914 0.002 0.000 3.147 83 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 83 V C -1.541 174.556 176.094 0.005 0.000 1.209 83 V CA -1.603 60.700 62.300 0.004 0.000 1.023 83 V CB 2.353 34.178 31.823 0.003 0.000 1.059 83 V HN 0.563 nan 8.190 nan 0.000 0.435 84 K N 0.813 121.217 120.400 0.007 0.000 2.443 84 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 84 K C -3.264 173.343 176.600 0.011 0.000 0.972 84 K CA -2.167 54.125 56.287 0.008 0.000 0.833 84 K CB 2.065 34.570 32.500 0.008 0.000 1.317 84 K HN 0.430 nan 8.250 nan 0.000 0.441 85 P HA -0.005 nan 4.420 nan 0.000 0.261 85 P C 0.461 177.771 177.300 0.017 0.000 1.183 85 P CA 1.409 64.520 63.100 0.020 0.000 0.761 85 P CB 0.572 32.286 31.700 0.023 0.000 0.785 86 G N 2.305 111.115 108.800 0.016 0.000 2.259 86 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 86 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 86 G C -0.139 174.764 174.900 0.004 0.000 1.001 86 G CA -0.427 44.679 45.100 0.011 0.000 0.627 86 G HN 0.496 nan 8.290 nan 0.000 0.501 87 D N 1.251 121.654 120.400 0.004 0.000 2.443 87 D HA 0.426 5.066 4.640 -0.000 0.000 0.239 87 D C 0.594 176.891 176.300 -0.005 0.000 1.136 87 D CA 0.342 54.343 54.000 0.001 0.000 0.879 87 D CB 1.024 41.826 40.800 0.003 0.000 1.195 87 D HN 0.525 nan 8.370 nan 0.000 0.443 88 K N 1.013 121.410 120.400 -0.006 0.000 2.174 88 K HA 0.484 4.804 4.320 -0.000 0.000 0.275 88 K C -0.563 176.031 176.600 -0.010 0.000 1.015 88 K CA -0.612 55.667 56.287 -0.013 0.000 0.933 88 K CB 0.694 33.189 32.500 -0.010 0.000 1.025 88 K HN 0.334 nan 8.250 nan 0.000 0.463 89 V N 0.645 120.548 119.914 -0.017 0.000 3.202 89 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 89 V C -1.065 175.021 176.094 -0.014 0.000 1.283 89 V CA -1.085 61.209 62.300 -0.011 0.000 1.065 89 V CB 1.686 33.502 31.823 -0.011 0.000 1.079 89 V HN 0.730 nan 8.190 nan 0.000 0.448 90 I N 2.467 123.035 120.570 -0.003 0.000 2.468 90 I HA 0.452 4.622 4.170 -0.000 0.000 0.285 90 I C -2.696 173.419 176.117 -0.003 0.000 1.039 90 I CA -1.878 59.424 61.300 0.002 0.000 1.074 90 I CB 2.873 40.891 38.000 0.030 0.000 1.228 90 I HN 0.550 nan 8.210 nan 0.000 0.436 91 P HA 0.128 nan 4.420 nan 0.000 0.268 91 P C -1.014 176.269 177.300 -0.029 0.000 1.204 91 P CA 0.029 63.126 63.100 -0.006 0.000 0.768 91 P CB 0.817 32.526 31.700 0.014 0.000 0.842 92 L N 4.904 126.079 121.223 -0.080 0.000 2.277 92 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 92 L C 1.767 178.495 176.870 -0.237 0.000 1.028 92 L CA -0.774 53.930 54.840 -0.226 0.000 0.835 92 L CB 0.447 42.361 42.059 -0.241 0.000 1.215 92 L HN 0.366 nan 8.230 nan 0.000 0.425 93 F N 2.283 122.076 119.950 -0.262 0.000 2.234 93 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 93 F C 0.607 176.238 175.800 -0.282 0.000 1.087 93 F CA 0.240 58.078 58.000 -0.271 0.000 1.340 93 F CB -0.035 38.765 39.000 -0.334 0.000 1.031 93 F HN 0.297 nan 8.300 nan 0.000 0.500 94 L N 4.426 124.945 121.223 -1.173 0.000 2.264 94 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 94 L C -2.465 174.132 176.870 -0.456 0.000 1.039 94 L CA -2.710 51.661 54.840 -0.782 0.000 0.829 94 L CB 0.611 42.068 42.059 -1.004 0.000 1.211 94 L HN -0.161 nan 8.230 nan 0.000 0.427 95 P HA 0.168 nan 4.420 nan 0.000 0.282 95 P C -1.546 175.693 177.300 -0.100 0.000 1.287 95 P CA -0.582 62.426 63.100 -0.153 0.000 0.792 95 P CB 0.911 32.545 31.700 -0.111 0.000 1.163 96 Q N -0.170 119.590 119.800 -0.067 0.000 3.258 96 Q HA 0.222 4.562 4.340 -0.000 0.000 0.214 96 Q C 0.650 176.631 176.000 -0.032 0.000 0.873 96 Q CA -0.418 55.361 55.803 -0.040 0.000 0.752 96 Q CB -0.039 28.686 28.738 -0.023 0.000 1.396 96 Q HN 0.591 nan 8.270 nan 0.000 0.463 97 C N 1.662 120.943 119.300 -0.032 0.000 2.432 97 C HA 0.158 4.618 4.460 -0.000 0.000 0.282 97 C C 1.141 176.120 174.990 -0.019 0.000 1.388 97 C CA 0.530 59.531 59.018 -0.027 0.000 1.777 97 C CB -0.725 26.998 27.740 -0.028 0.000 1.882 97 C HN 1.066 nan 8.230 nan 0.000 0.520 98 R N 0.162 120.653 120.500 -0.015 0.000 3.989 98 R HA -0.164 4.176 4.340 -0.000 0.000 0.377 98 R C 0.608 176.902 176.300 -0.009 0.000 1.158 98 R CA 1.349 57.443 56.100 -0.010 0.000 1.035 98 R CB -1.739 28.557 30.300 -0.008 0.000 1.557 98 R HN 0.697 nan 8.270 nan 0.000 0.551 99 E N -0.566 119.627 120.200 -0.012 0.000 2.467 99 E HA 0.050 4.400 4.350 -0.000 0.000 0.213 99 E C 1.031 177.624 176.600 -0.011 0.000 0.823 99 E CA 0.887 57.281 56.400 -0.011 0.000 1.233 99 E CB 0.403 30.096 29.700 -0.013 0.000 1.233 99 E HN 0.477 nan 8.360 nan 0.000 0.585 100 C N 1.343 120.635 119.300 -0.013 0.000 2.500 100 C HA 0.376 4.836 4.460 -0.000 0.000 0.367 100 C C 1.856 176.840 174.990 -0.010 0.000 1.283 100 C CA -0.827 58.183 59.018 -0.012 0.000 2.456 100 C CB 0.634 28.365 27.740 -0.016 0.000 2.457 100 C HN 0.117 nan 8.230 nan 0.000 0.632 101 N N 1.491 120.186 118.700 -0.008 0.000 2.027 101 N HA -0.184 4.556 4.740 -0.000 0.000 0.200 101 N C 2.037 177.544 175.510 -0.005 0.000 1.042 101 N CA 2.641 55.687 53.050 -0.006 0.000 0.871 101 N CB -1.086 37.397 38.487 -0.006 0.000 1.063 101 N HN 0.953 nan 8.380 nan 0.000 0.438 102 A N -0.014 122.802 122.820 -0.007 0.000 2.032 102 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 102 A C 2.652 180.233 177.584 -0.004 0.000 1.165 102 A CA 1.540 53.574 52.037 -0.005 0.000 0.645 102 A CB -0.973 18.023 19.000 -0.007 0.000 0.807 102 A HN 0.511 nan 8.150 nan 0.000 0.453 103 C N -2.024 117.272 119.300 -0.007 0.000 2.492 103 C HA 0.107 4.567 4.460 -0.000 0.000 0.279 103 C C 2.688 177.676 174.990 -0.003 0.000 1.335 103 C CA 0.878 59.892 59.018 -0.006 0.000 1.734 103 C CB -1.056 26.678 27.740 -0.010 0.000 2.027 103 C HN 0.633 nan 8.230 nan 0.000 0.496 104 R N 1.253 121.751 120.500 -0.003 0.000 2.280 104 R HA 0.058 4.398 4.340 -0.000 0.000 0.207 104 R C 0.571 176.872 176.300 0.000 0.000 1.043 104 R CA 0.377 56.476 56.100 -0.002 0.000 1.006 104 R CB -0.324 29.974 30.300 -0.002 0.000 0.885 104 R HN 0.410 nan 8.270 nan 0.000 0.467 105 N N 0.459 119.160 118.700 0.001 0.000 2.426 105 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 105 N C -1.970 173.543 175.510 0.004 0.000 1.002 105 N CA -2.157 50.894 53.050 0.002 0.000 0.942 105 N CB 1.541 40.029 38.487 0.002 0.000 1.112 105 N HN -0.110 nan 8.380 nan 0.000 0.499 106 P HA -0.109 nan 4.420 nan 0.000 0.218 106 P C -0.090 177.214 177.300 0.006 0.000 1.146 106 P CA 1.256 64.360 63.100 0.006 0.000 0.813 106 P CB 0.495 32.198 31.700 0.006 0.000 0.778 107 D N -0.543 119.860 120.400 0.006 0.000 2.349 107 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 107 D C 1.180 177.485 176.300 0.007 0.000 1.063 107 D CA 0.330 54.335 54.000 0.007 0.000 0.847 107 D CB 0.475 41.280 40.800 0.009 0.000 0.933 107 D HN 0.170 nan 8.370 nan 0.000 0.513 108 G N 1.175 109.979 108.800 0.006 0.000 2.452 108 G HA2 0.328 4.288 3.960 -0.000 0.000 0.324 108 G HA3 0.328 4.288 3.960 -0.000 0.000 0.324 108 G C 0.443 175.347 174.900 0.007 0.000 1.214 108 G CA -0.555 44.548 45.100 0.006 0.000 0.947 108 G HN -0.011 nan 8.290 nan 0.000 0.478 109 N N 0.957 119.663 118.700 0.010 0.000 2.067 109 N HA 0.009 4.749 4.740 -0.000 0.000 0.227 109 N C 0.077 175.592 175.510 0.008 0.000 1.348 109 N CA -0.296 52.763 53.050 0.015 0.000 0.879 109 N CB 0.188 38.693 38.487 0.031 0.000 1.109 109 N HN 0.331 nan 8.380 nan 0.000 0.501 110 L N 2.844 124.070 121.223 0.005 0.000 2.395 110 L HA 0.280 4.620 4.340 -0.000 0.000 0.268 110 L C 0.158 177.018 176.870 -0.018 0.000 1.223 110 L CA -0.806 54.031 54.840 -0.005 0.000 1.093 110 L CB -1.001 41.058 42.059 0.001 0.000 1.349 110 L HN 0.287 nan 8.230 nan 0.000 0.427 111 C N 3.859 123.140 119.300 -0.031 0.000 2.641 111 C HA -0.072 4.388 4.460 -0.000 0.000 0.412 111 C C 2.339 177.308 174.990 -0.035 0.000 1.312 111 C CA 0.008 59.005 59.018 -0.036 0.000 1.838 111 C CB -0.395 27.314 27.740 -0.051 0.000 2.682 111 C HN 0.918 nan 8.230 nan 0.000 0.627 112 I N 3.460 124.011 120.570 -0.031 0.000 2.423 112 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 112 I C 2.242 178.337 176.117 -0.036 0.000 1.151 112 I CA 1.451 62.733 61.300 -0.029 0.000 1.421 112 I CB -0.257 37.728 38.000 -0.025 0.000 1.079 112 I HN 0.751 nan 8.210 nan 0.000 0.431 113 R N 0.446 120.919 120.500 -0.044 0.000 2.325 113 R HA 0.118 4.458 4.340 -0.000 0.000 0.214 113 R C 0.425 176.689 176.300 -0.060 0.000 0.961 113 R CA -0.151 55.918 56.100 -0.052 0.000 1.086 113 R CB -0.120 30.146 30.300 -0.057 0.000 1.037 113 R HN 0.217 nan 8.270 nan 0.000 0.493 114 S N 1.524 117.190 115.700 -0.056 0.000 2.510 114 S HA -0.028 4.442 4.470 -0.000 0.000 0.279 114 S C -0.047 174.520 174.600 -0.055 0.000 1.284 114 S CA -0.311 57.855 58.200 -0.057 0.000 1.059 114 S CB 0.889 64.062 63.200 -0.044 0.000 0.901 114 S HN 0.113 nan 8.310 nan 0.000 0.491 115 D N 3.664 124.023 120.400 -0.069 0.000 2.470 115 D HA 0.196 4.836 4.640 -0.000 0.000 0.226 115 D C 0.313 176.564 176.300 -0.083 0.000 1.196 115 D CA -0.344 53.608 54.000 -0.079 0.000 0.979 115 D CB -0.415 40.324 40.800 -0.102 0.000 1.059 115 D HN 0.505 nan 8.370 nan 0.000 0.515 119 G N 2.248 111.014 108.800 -0.057 0.000 2.171 119 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.238 119 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.238 119 G C 0.829 175.677 174.900 -0.087 0.000 1.039 119 G CA 0.390 45.449 45.100 -0.068 0.000 0.759 119 G HN 0.649 nan 8.290 nan 0.000 0.501 120 R N 0.255 120.717 120.500 -0.064 0.000 2.081 120 R HA 0.125 4.465 4.340 -0.000 0.000 0.235 120 R C 2.312 178.588 176.300 -0.039 0.000 1.131 120 R CA 1.207 57.277 56.100 -0.049 0.000 0.960 120 R CB -0.301 29.979 30.300 -0.034 0.000 0.856 120 R HN 1.515 nan 8.270 nan 0.000 0.436 121 G N 0.889 109.685 108.800 -0.007 0.000 2.225 121 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 121 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 121 G C 0.073 175.125 174.900 0.254 0.000 1.024 121 G CA 0.549 45.715 45.100 0.110 0.000 0.784 121 G HN 0.390 nan 8.290 nan 0.000 0.507 122 V N -3.787 116.170 119.914 0.071 0.000 3.159 122 V HA 0.851 4.971 4.120 -0.000 0.000 0.308 122 V C 0.752 176.710 176.094 -0.227 0.000 1.190 122 V CA -1.710 60.561 62.300 -0.048 0.000 1.037 122 V CB 1.792 33.630 31.823 0.025 0.000 1.060 122 V HN 0.232 nan 8.190 nan 0.000 0.437 123 L N 1.283 122.298 121.223 -0.348 0.000 2.482 123 L HA 0.494 4.834 4.340 -0.000 0.000 0.242 123 L C 2.311 179.090 176.870 -0.152 0.000 1.210 123 L CA 0.072 54.739 54.840 -0.289 0.000 0.819 123 L CB 0.564 42.436 42.059 -0.311 0.000 1.203 123 L HN 0.984 nan 8.230 nan 0.000 0.495 124 A N 0.701 123.449 122.820 -0.120 0.000 1.958 124 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 124 A C 1.554 179.099 177.584 -0.065 0.000 1.178 124 A CA 2.109 54.097 52.037 -0.080 0.000 0.642 124 A CB -0.807 18.152 19.000 -0.067 0.000 0.816 124 A HN 0.935 nan 8.150 nan 0.000 0.453 125 D N -2.406 117.953 120.400 -0.069 0.000 2.349 125 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 125 D C 1.170 177.444 176.300 -0.043 0.000 1.029 125 D CA 1.018 54.988 54.000 -0.050 0.000 0.879 125 D CB -0.614 40.158 40.800 -0.046 0.000 0.906 125 D HN 0.897 nan 8.370 nan 0.000 0.528 126 G N -0.380 108.389 108.800 -0.052 0.000 2.175 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 126 G C 0.466 175.353 174.900 -0.021 0.000 0.982 126 G CA 0.580 45.661 45.100 -0.031 0.000 0.641 126 G HN 0.790 nan 8.290 nan 0.000 0.527 127 T N -1.420 113.107 114.554 -0.045 0.000 2.919 127 T HA 0.784 5.134 4.350 -0.000 0.000 0.282 127 T C 0.323 174.993 174.700 -0.049 0.000 1.020 127 T CA 0.334 62.414 62.100 -0.032 0.000 0.994 127 T CB 1.912 70.761 68.868 -0.032 0.000 1.180 127 T HN 1.101 nan 8.240 nan 0.000 0.566 128 T N -0.994 113.553 114.554 -0.012 0.000 2.944 128 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 128 T C 0.416 175.119 174.700 0.005 0.000 1.010 128 T CA -1.160 60.975 62.100 0.059 0.000 1.025 128 T CB 1.401 70.284 68.868 0.024 0.000 1.079 128 T HN 0.527 nan 8.240 nan 0.000 0.516 129 R N -0.146 120.336 120.500 -0.029 0.000 2.535 129 R HA 0.288 4.628 4.340 -0.000 0.000 0.323 129 R C -1.044 175.034 176.300 -0.370 0.000 0.979 129 R CA -0.126 55.829 56.100 -0.241 0.000 1.120 129 R CB 0.079 30.182 30.300 -0.328 0.000 1.306 129 R HN 0.547 nan 8.270 nan 0.000 0.540 130 F N 0.255 120.206 119.950 0.003 0.000 2.495 130 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 130 F C 0.458 176.241 175.800 -0.029 0.000 1.103 130 F CA -0.731 57.241 58.000 -0.046 0.000 0.949 130 F CB 2.022 40.945 39.000 -0.127 0.000 1.142 130 F HN -0.323 nan 8.300 nan 0.000 0.457 131 T N 1.158 115.839 114.554 0.212 0.000 2.900 131 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 131 T C -1.621 173.160 174.700 0.135 0.000 1.044 131 T CA -0.741 61.440 62.100 0.134 0.000 0.995 131 T CB 1.804 70.732 68.868 0.101 0.000 1.072 131 T HN 0.791 nan 8.240 nan 0.000 0.473 132 C N 3.532 122.924 119.300 0.154 0.000 2.833 132 C HA 0.528 4.988 4.460 -0.000 0.000 0.383 132 C C -0.564 174.590 174.990 0.273 0.000 1.058 132 C CA -0.679 58.465 59.018 0.211 0.000 1.259 132 C CB -0.990 26.885 27.740 0.224 0.000 1.726 132 C HN 1.050 nan 8.230 nan 0.000 0.484 133 K N 4.753 125.264 120.400 0.185 0.000 3.244 133 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 133 K C 1.192 177.860 176.600 0.113 0.000 1.016 133 K CA 1.130 57.495 56.287 0.129 0.000 0.754 133 K CB -1.452 31.114 32.500 0.109 0.000 1.326 133 K HN 1.976 nan 8.250 nan 0.000 0.465 134 G N 0.039 108.899 108.800 0.099 0.000 4.039 134 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.220 134 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.220 134 G C 0.108 175.067 174.900 0.097 0.000 1.391 134 G CA 0.641 45.790 45.100 0.081 0.000 0.920 134 G HN 0.352 nan 8.290 nan 0.000 0.599 135 K N 3.246 123.724 120.400 0.130 0.000 2.485 135 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 135 K C -2.137 174.542 176.600 0.133 0.000 0.990 135 K CA -0.341 56.034 56.287 0.146 0.000 0.994 135 K CB 0.712 33.340 32.500 0.213 0.000 0.906 135 K HN 0.339 nan 8.250 nan 0.000 0.488 136 P HA 0.082 nan 4.420 nan 0.000 0.285 136 P C -0.785 176.495 177.300 -0.034 0.000 1.259 136 P CA -0.393 62.719 63.100 0.019 0.000 0.794 136 P CB 1.067 32.745 31.700 -0.036 0.000 0.940 137 V N 4.298 124.210 119.914 -0.003 0.000 2.472 137 V HA 0.246 4.366 4.120 -0.000 0.000 0.290 137 V C 1.013 177.125 176.094 0.029 0.000 1.037 137 V CA -0.680 61.602 62.300 -0.030 0.000 0.908 137 V CB 0.532 32.310 31.823 -0.076 0.000 0.985 137 V HN 0.601 nan 8.190 nan 0.000 0.454 138 H N 2.615 121.751 119.070 0.110 0.000 2.581 138 H HA 0.404 4.960 4.556 -0.000 0.000 0.369 138 H C -0.251 175.214 175.328 0.228 0.000 1.351 138 H CA -0.083 56.074 56.048 0.183 0.000 1.434 138 H CB 0.795 30.612 29.762 0.092 0.000 1.558 138 H HN 0.653 nan 8.280 nan 0.000 0.608 139 H N -0.035 119.248 119.070 0.356 0.000 2.517 139 H HA 0.174 4.730 4.556 -0.000 0.000 0.346 139 H C -0.775 174.723 175.328 0.284 0.000 1.222 139 H CA -0.402 55.840 56.048 0.324 0.000 1.314 139 H CB 1.602 31.490 29.762 0.209 0.000 1.609 139 H HN 0.372 nan 8.280 nan 0.000 0.571 140 F N 1.637 121.699 119.950 0.186 0.000 2.507 140 F HA 0.199 4.726 4.527 -0.000 0.000 0.328 140 F C -0.080 175.751 175.800 0.053 0.000 1.136 140 F CA -0.869 57.165 58.000 0.056 0.000 0.930 140 F CB 0.629 39.630 39.000 0.001 0.000 1.166 140 F HN 0.473 nan 8.300 nan 0.000 0.436 141 L N 7.080 127.977 121.223 -0.543 0.000 3.965 141 L HA -0.396 3.944 4.340 -0.000 0.000 0.499 141 L C 0.504 177.285 176.870 -0.148 0.000 1.194 141 L CA 0.402 54.959 54.840 -0.471 0.000 0.707 141 L CB -1.456 40.082 42.059 -0.869 0.000 1.414 141 L HN 0.897 nan 8.230 nan 0.000 0.802 142 N N -1.182 117.487 118.700 -0.051 0.000 2.678 142 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 142 N C 1.005 176.557 175.510 0.070 0.000 1.136 142 N CA 1.684 54.731 53.050 -0.005 0.000 0.757 142 N CB -0.545 37.913 38.487 -0.048 0.000 1.135 142 N HN 0.928 nan 8.380 nan 0.000 0.565 143 T N -6.084 108.554 114.554 0.139 0.000 3.359 143 T HA 0.306 4.656 4.350 -0.000 0.000 0.160 143 T C -0.034 174.819 174.700 0.254 0.000 0.924 143 T CA 0.675 62.881 62.100 0.177 0.000 0.951 143 T CB 0.854 69.807 68.868 0.141 0.000 1.404 143 T HN 0.200 nan 8.240 nan 0.000 0.309 144 S N 1.282 117.115 115.700 0.223 0.000 3.373 144 S HA -0.029 4.441 4.470 -0.000 0.000 0.728 144 S C 0.483 175.114 174.600 0.052 0.000 0.612 144 S CA 0.446 58.738 58.200 0.154 0.000 1.473 144 S CB -1.415 61.915 63.200 0.216 0.000 0.990 144 S HN 1.315 nan 8.310 nan 0.000 0.936 145 T N -1.356 113.156 114.554 -0.069 0.000 3.004 145 T HA 0.337 4.687 4.350 -0.000 0.000 0.266 145 T C 0.387 175.101 174.700 0.024 0.000 0.986 145 T CA -0.199 61.853 62.100 -0.080 0.000 0.902 145 T CB -0.046 68.763 68.868 -0.098 0.000 1.118 145 T HN 0.566 nan 8.240 nan 0.000 0.522 146 F N 3.205 123.110 119.950 -0.076 0.000 2.733 146 F HA 0.429 4.956 4.527 -0.000 0.000 0.344 146 F C 0.896 176.652 175.800 -0.074 0.000 1.179 146 F CA -0.531 57.380 58.000 -0.148 0.000 1.316 146 F CB 0.002 39.003 39.000 0.001 0.000 1.577 146 F HN 0.185 nan 8.300 nan 0.000 0.591 147 T N -1.686 112.909 114.554 0.068 0.000 2.885 147 T HA 0.123 4.473 4.350 -0.000 0.000 0.322 147 T C 0.676 175.383 174.700 0.010 0.000 1.387 147 T CA -0.539 61.639 62.100 0.129 0.000 1.041 147 T CB 1.632 70.471 68.868 -0.048 0.000 1.287 147 T HN 0.359 nan 8.240 nan 0.000 0.491 148 E N 1.203 121.554 120.200 0.251 0.000 2.153 148 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 148 E C -0.483 175.983 176.600 -0.223 0.000 0.988 148 E CA 1.179 57.613 56.400 0.057 0.000 0.811 148 E CB 0.159 30.107 29.700 0.413 0.000 0.746 148 E HN 0.566 nan 8.360 nan 0.000 0.466 149 Y N -1.550 118.737 120.300 -0.021 0.000 2.562 149 Y HA 0.352 4.902 4.550 0.000 0.000 0.345 149 Y C -0.006 175.972 175.900 0.130 0.000 1.045 149 Y CA -0.772 57.341 58.100 0.021 0.000 1.028 149 Y CB 2.601 41.103 38.460 0.070 0.000 1.297 149 Y HN -0.315 nan 8.280 nan 0.000 0.463 150 T N 1.125 115.856 114.554 0.294 0.000 2.864 150 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 150 T C -2.096 172.735 174.700 0.219 0.000 1.166 150 T CA -0.544 61.782 62.100 0.376 0.000 1.007 150 T CB 1.351 70.383 68.868 0.274 0.000 1.219 150 T HN 0.340 nan 8.240 nan 0.000 0.506 151 V N 3.493 123.488 119.914 0.135 0.000 2.525 151 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 151 V C -0.146 175.998 176.094 0.082 0.000 1.034 151 V CA -0.653 61.679 62.300 0.054 0.000 0.863 151 V CB 1.329 33.127 31.823 -0.042 0.000 0.999 151 V HN 0.854 nan 8.190 nan 0.000 0.423 152 V N 0.518 120.460 119.914 0.048 0.000 3.001 152 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 152 V C -0.313 175.770 176.094 -0.019 0.000 1.099 152 V CA -0.908 61.406 62.300 0.023 0.000 0.989 152 V CB 2.162 34.005 31.823 0.033 0.000 1.040 152 V HN 0.709 nan 8.190 nan 0.000 0.434 153 D N 1.301 121.675 120.400 -0.043 0.000 2.362 153 D HA 0.077 4.717 4.640 -0.000 0.000 0.242 153 D C 0.876 177.155 176.300 -0.035 0.000 1.132 153 D CA 0.373 54.345 54.000 -0.048 0.000 0.907 153 D CB 1.973 42.736 40.800 -0.061 0.000 1.195 153 D HN 0.936 nan 8.370 nan 0.000 0.429 154 E N 0.731 120.914 120.200 -0.030 0.000 2.085 154 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 154 E C 1.600 178.183 176.600 -0.028 0.000 0.994 154 E CA 1.307 57.693 56.400 -0.023 0.000 0.801 154 E CB 0.138 29.827 29.700 -0.019 0.000 0.743 154 E HN 0.434 nan 8.360 nan 0.000 0.453 155 S N -0.607 115.072 115.700 -0.035 0.000 2.528 155 S HA -0.041 4.429 4.470 -0.000 0.000 0.244 155 S C 1.387 175.955 174.600 -0.054 0.000 0.982 155 S CA 0.824 59.000 58.200 -0.040 0.000 0.953 155 S CB 0.236 63.410 63.200 -0.043 0.000 0.754 155 S HN 0.021 nan 8.310 nan 0.000 0.529 156 S N 0.626 116.294 115.700 -0.053 0.000 2.741 156 S HA 0.424 4.894 4.470 -0.000 0.000 0.247 156 S C -0.427 174.144 174.600 -0.049 0.000 1.050 156 S CA -0.503 57.656 58.200 -0.068 0.000 1.025 156 S CB 0.691 63.849 63.200 -0.069 0.000 0.897 156 S HN 0.291 nan 8.310 nan 0.000 0.508 157 V N 1.999 121.893 119.914 -0.034 0.000 2.487 157 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 157 V C -0.302 175.785 176.094 -0.013 0.000 1.028 157 V CA -0.833 61.456 62.300 -0.020 0.000 0.860 157 V CB 1.459 33.275 31.823 -0.012 0.000 0.991 157 V HN 0.331 nan 8.190 nan 0.000 0.427 158 A N 4.346 127.163 122.820 -0.005 0.000 2.293 158 A HA 0.566 4.886 4.320 -0.000 0.000 0.312 158 A C -0.129 177.463 177.584 0.013 0.000 1.309 158 A CA -0.654 51.389 52.037 0.010 0.000 0.839 158 A CB 0.500 19.516 19.000 0.026 0.000 1.155 158 A HN 0.811 nan 8.150 nan 0.000 0.501 159 K N 3.998 124.406 120.400 0.013 0.000 2.378 159 K HA 0.394 4.714 4.320 -0.000 0.000 0.288 159 K C -0.151 176.460 176.600 0.020 0.000 1.057 159 K CA -0.056 56.238 56.287 0.012 0.000 0.971 159 K CB 0.024 32.530 32.500 0.010 0.000 0.975 159 K HN 0.745 nan 8.250 nan 0.000 0.475 160 I N -0.322 120.259 120.570 0.018 0.000 3.100 160 I HA 0.425 4.595 4.170 -0.000 0.000 0.312 160 I C -0.468 175.661 176.117 0.020 0.000 1.063 160 I CA -1.221 60.094 61.300 0.025 0.000 1.031 160 I CB 1.415 39.432 38.000 0.028 0.000 1.243 160 I HN 0.479 nan 8.210 nan 0.000 0.483 161 D N 1.748 122.164 120.400 0.025 0.000 2.425 161 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 161 D C 0.737 177.047 176.300 0.017 0.000 1.147 161 D CA 0.140 54.152 54.000 0.021 0.000 0.879 161 D CB 0.756 41.572 40.800 0.027 0.000 1.179 161 D HN 0.489 nan 8.370 nan 0.000 0.456 162 D N 3.195 123.602 120.400 0.012 0.000 2.190 162 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 162 D C 1.410 177.716 176.300 0.011 0.000 0.992 162 D CA 1.073 55.078 54.000 0.008 0.000 0.854 162 D CB -0.039 40.765 40.800 0.007 0.000 0.936 162 D HN 0.498 nan 8.370 nan 0.000 0.462 163 A N 0.464 123.293 122.820 0.015 0.000 2.238 163 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 163 A C 1.085 178.689 177.584 0.034 0.000 1.177 163 A CA 0.237 52.286 52.037 0.020 0.000 0.804 163 A CB -0.085 18.925 19.000 0.016 0.000 0.823 163 A HN 0.158 nan 8.150 nan 0.000 0.482 164 A N 2.017 124.856 122.820 0.032 0.000 2.404 164 A HA 0.527 4.847 4.320 -0.000 0.000 0.273 164 A C -2.353 175.236 177.584 0.007 0.000 1.144 164 A CA -1.544 50.515 52.037 0.037 0.000 0.806 164 A CB -0.158 18.855 19.000 0.021 0.000 1.080 164 A HN 0.256 nan 8.150 nan 0.000 0.509 165 P HA 0.099 nan 4.420 nan 0.000 0.264 165 P C -2.229 175.037 177.300 -0.057 0.000 1.236 165 P CA -0.976 62.119 63.100 -0.008 0.000 0.811 165 P CB 0.549 32.265 31.700 0.026 0.000 0.840 166 P HA -0.233 nan 4.420 nan 0.000 0.218 166 P C 1.570 178.841 177.300 -0.048 0.000 1.154 166 P CA 1.721 64.795 63.100 -0.044 0.000 0.872 166 P CB -0.126 31.558 31.700 -0.026 0.000 0.790 167 E N -0.041 120.138 120.200 -0.034 0.000 2.409 167 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 167 E C 1.252 177.814 176.600 -0.063 0.000 1.024 167 E CA 1.307 57.691 56.400 -0.027 0.000 0.861 167 E CB -0.275 29.422 29.700 -0.006 0.000 0.788 167 E HN 0.252 nan 8.360 nan 0.000 0.521 168 K N 0.359 120.685 120.400 -0.123 0.000 2.313 168 K HA 0.055 4.375 4.320 -0.000 0.000 0.215 168 K C 2.142 178.543 176.600 -0.331 0.000 1.109 168 K CA 0.826 56.976 56.287 -0.228 0.000 0.895 168 K CB 0.085 32.414 32.500 -0.284 0.000 1.234 168 K HN 0.050 nan 8.250 nan 0.000 0.463 169 V N 1.046 120.728 119.914 -0.387 0.000 2.982 169 V HA -0.246 3.874 4.120 -0.000 0.000 0.265 169 V C 2.194 178.206 176.094 -0.136 0.000 1.122 169 V CA 1.634 63.740 62.300 -0.323 0.000 1.143 169 V CB -1.808 29.876 31.823 -0.232 0.000 0.726 169 V HN 0.544 nan 8.190 nan 0.000 0.507 170 C N -0.443 118.798 119.300 -0.098 0.000 2.419 170 C HA -0.005 4.455 4.460 -0.000 0.000 0.283 170 C C 2.359 177.353 174.990 0.007 0.000 1.373 170 C CA 0.659 59.658 59.018 -0.032 0.000 1.781 170 C CB -1.880 25.845 27.740 -0.026 0.000 1.886 170 C HN 0.585 nan 8.230 nan 0.000 0.520 171 L N 0.618 121.830 121.223 -0.018 0.000 2.275 171 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 171 L C 2.655 179.619 176.870 0.157 0.000 1.119 171 L CA 1.153 56.023 54.840 0.051 0.000 0.790 171 L CB -0.476 41.587 42.059 0.006 0.000 0.919 171 L HN 0.351 nan 8.230 nan 0.000 0.443 172 I N -0.140 120.504 120.570 0.124 0.000 2.830 172 I HA -0.132 4.038 4.170 -0.000 0.000 0.263 172 I C 2.322 178.646 176.117 0.344 0.000 1.230 172 I CA 0.963 62.398 61.300 0.225 0.000 1.480 172 I CB -0.523 37.562 38.000 0.142 0.000 1.095 172 I HN 0.251 nan 8.210 nan 0.000 0.455 173 G N -0.748 108.212 108.800 0.266 0.000 2.744 173 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.211 173 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.211 173 G C 0.854 176.010 174.900 0.427 0.000 1.143 173 G CA 0.779 46.043 45.100 0.274 0.000 0.788 173 G HN 0.514 nan 8.290 nan 0.000 0.534 174 C N -2.957 116.643 119.300 0.500 0.000 3.510 174 C HA 0.446 4.906 4.460 -0.000 0.000 0.107 174 C C 2.760 177.989 174.990 0.400 0.000 2.780 174 C CA 1.502 60.859 59.018 0.566 0.000 0.836 174 C CB -0.463 27.500 27.740 0.370 0.000 1.833 174 C HN 0.489 nan 8.230 nan 0.000 0.596 175 G N 1.204 110.150 108.800 0.243 0.000 2.843 175 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.232 175 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.232 175 G C 1.307 176.307 174.900 0.166 0.000 1.186 175 G CA 2.053 47.259 45.100 0.177 0.000 0.766 175 G HN 0.863 nan 8.290 nan 0.000 0.647 176 F N 1.688 121.661 119.950 0.038 0.000 2.014 176 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 176 F C 3.090 178.860 175.800 -0.050 0.000 1.145 176 F CA 2.320 60.297 58.000 -0.038 0.000 1.178 176 F CB -0.472 38.452 39.000 -0.125 0.000 0.972 176 F HN 0.181 nan 8.300 nan 0.000 0.476 177 S N -0.152 115.459 115.700 -0.149 0.000 2.407 177 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 177 S C 1.835 176.219 174.600 -0.360 0.000 1.036 177 S CA 1.796 59.773 58.200 -0.373 0.000 1.013 177 S CB -0.796 62.211 63.200 -0.323 0.000 0.820 177 S HN 0.545 nan 8.310 nan 0.000 0.476 178 T N 1.250 115.740 114.554 -0.106 0.000 2.732 178 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 178 T C 2.133 176.788 174.700 -0.076 0.000 1.040 178 T CA 1.293 63.392 62.100 -0.002 0.000 1.145 178 T CB -0.848 68.132 68.868 0.187 0.000 0.866 178 T HN 0.540 nan 8.240 nan 0.000 0.427 179 G N -0.260 108.475 108.800 -0.108 0.000 2.404 179 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 179 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 179 G C 1.383 176.143 174.900 -0.232 0.000 1.174 179 G CA 0.722 45.740 45.100 -0.136 0.000 0.780 179 G HN 0.532 nan 8.290 nan 0.000 0.537 180 Y N 1.562 121.527 120.300 -0.559 0.000 2.070 180 Y HA -0.053 4.497 4.550 -0.000 0.000 0.279 180 Y C 2.893 178.554 175.900 -0.398 0.000 1.134 180 Y CA 2.007 59.739 58.100 -0.614 0.000 1.113 180 Y CB -0.539 37.204 38.460 -1.194 0.000 0.981 180 Y HN 0.139 nan 8.280 nan 0.000 0.487 181 G N -0.226 108.430 108.800 -0.239 0.000 2.462 181 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 181 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 181 G C 1.732 176.541 174.900 -0.151 0.000 1.121 181 G CA 0.922 45.892 45.100 -0.216 0.000 0.758 181 G HN 0.657 nan 8.290 nan 0.000 0.559 182 A N 1.071 123.831 122.820 -0.100 0.000 1.883 182 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 182 A C 2.791 180.473 177.584 0.165 0.000 1.186 182 A CA 2.493 54.568 52.037 0.065 0.000 0.624 182 A CB -0.770 18.301 19.000 0.118 0.000 0.822 182 A HN 0.749 nan 8.150 nan 0.000 0.444 183 A N -0.833 121.957 122.820 -0.050 0.000 1.835 183 A HA 0.127 4.447 4.320 -0.000 0.000 0.213 183 A C 2.212 179.717 177.584 -0.132 0.000 1.210 183 A CA 1.503 53.508 52.037 -0.053 0.000 0.605 183 A CB -1.114 17.679 19.000 -0.345 0.000 0.860 183 A HN 0.403 nan 8.150 nan 0.000 0.447 184 V N 0.148 119.872 119.914 -0.318 0.000 2.252 184 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 184 V C 2.390 178.390 176.094 -0.156 0.000 1.056 184 V CA 2.617 64.734 62.300 -0.304 0.000 1.022 184 V CB -0.624 30.891 31.823 -0.514 0.000 0.641 184 V HN 0.555 nan 8.190 nan 0.000 0.445 185 K N -1.729 118.596 120.400 -0.125 0.000 2.348 185 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 185 K C 2.038 178.629 176.600 -0.015 0.000 1.052 185 K CA 0.670 56.921 56.287 -0.060 0.000 1.004 185 K CB 0.374 32.835 32.500 -0.064 0.000 0.873 185 K HN 0.417 nan 8.250 nan 0.000 0.523 186 T N -0.506 114.054 114.554 0.010 0.000 2.898 186 T HA -0.001 4.349 4.350 -0.000 0.000 0.241 186 T C 1.798 176.539 174.700 0.068 0.000 1.024 186 T CA 1.074 63.200 62.100 0.043 0.000 1.174 186 T CB -0.153 68.752 68.868 0.062 0.000 0.873 186 T HN 0.318 nan 8.240 nan 0.000 0.422 187 G N 0.703 109.569 108.800 0.109 0.000 2.511 187 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 187 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 187 G C 0.184 175.193 174.900 0.182 0.000 1.133 187 G CA 0.078 45.270 45.100 0.153 0.000 0.792 187 G HN 0.530 nan 8.290 nan 0.000 0.539 188 K N -0.361 120.079 120.400 0.067 0.000 3.619 188 K HA -0.137 4.183 4.320 -0.000 0.000 0.275 188 K C -0.093 176.485 176.600 -0.035 0.000 0.993 188 K CA -0.141 56.156 56.287 0.016 0.000 0.787 188 K CB -1.822 30.708 32.500 0.051 0.000 1.431 188 K HN 0.173 nan 8.250 nan 0.000 0.451 189 V N 1.407 121.173 119.914 -0.247 0.000 2.788 189 V HA -0.084 4.036 4.120 -0.000 0.000 0.307 189 V C 1.041 176.997 176.094 -0.230 0.000 1.069 189 V CA 0.560 62.505 62.300 -0.592 0.000 1.173 189 V CB 0.636 32.122 31.823 -0.561 0.000 0.925 189 V HN 0.288 nan 8.190 nan 0.000 0.492 190 K N 4.814 125.139 120.400 -0.124 0.000 2.166 190 K HA 0.474 4.794 4.320 -0.000 0.000 0.245 190 K C -2.639 173.958 176.600 -0.005 0.000 0.967 190 K CA -1.856 54.435 56.287 0.007 0.000 0.863 190 K CB 1.220 33.786 32.500 0.110 0.000 1.107 190 K HN 0.367 nan 8.250 nan 0.000 0.436 191 P HA -0.033 nan 4.420 nan 0.000 0.268 191 P C 0.419 177.728 177.300 0.016 0.000 1.205 191 P CA 0.854 63.954 63.100 -0.000 0.000 0.771 191 P CB 0.553 32.253 31.700 -0.000 0.000 0.858 192 G N 1.524 110.332 108.800 0.014 0.000 2.212 192 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.266 192 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.266 192 G C 0.514 175.443 174.900 0.048 0.000 0.978 192 G CA 0.264 45.378 45.100 0.024 0.000 0.632 192 G HN 0.575 nan 8.290 nan 0.000 0.537 193 S N 0.149 115.891 115.700 0.070 0.000 2.589 193 S HA 0.507 4.977 4.470 -0.000 0.000 0.265 193 S C 0.466 175.144 174.600 0.130 0.000 1.342 193 S CA 0.720 59.005 58.200 0.142 0.000 1.005 193 S CB 1.138 64.465 63.200 0.212 0.000 0.909 193 S HN 0.453 nan 8.310 nan 0.000 0.555 194 T N 1.742 116.410 114.554 0.190 0.000 2.809 194 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 194 T C -0.308 174.531 174.700 0.231 0.000 1.015 194 T CA -0.455 61.738 62.100 0.155 0.000 0.954 194 T CB -0.036 68.907 68.868 0.125 0.000 0.950 194 T HN 0.602 nan 8.240 nan 0.000 0.450 195 C N 2.865 122.281 119.300 0.193 0.000 2.401 195 C HA 0.897 5.356 4.460 -0.000 0.000 0.356 195 C C 0.166 175.276 174.990 0.200 0.000 1.192 195 C CA -0.648 58.533 59.018 0.272 0.000 2.028 195 C CB 1.235 29.114 27.740 0.232 0.000 2.344 195 C HN 0.646 nan 8.230 nan 0.000 0.525 196 V N 1.373 121.456 119.914 0.281 0.000 2.841 196 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 196 V C -0.894 175.368 176.094 0.279 0.000 1.090 196 V CA -0.438 61.967 62.300 0.175 0.000 0.930 196 V CB 1.982 33.904 31.823 0.165 0.000 1.014 196 V HN 0.656 nan 8.190 nan 0.000 0.425 197 V N 4.125 124.091 119.914 0.085 0.000 2.419 197 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 197 V C -0.781 175.345 176.094 0.054 0.000 1.017 197 V CA -0.420 61.966 62.300 0.144 0.000 0.844 197 V CB 1.266 33.097 31.823 0.013 0.000 1.011 197 V HN 0.681 nan 8.190 nan 0.000 0.429 198 F N 2.943 122.976 119.950 0.139 0.000 2.438 198 F HA 0.636 5.163 4.527 -0.000 0.000 0.356 198 F C 1.079 176.937 175.800 0.097 0.000 1.099 198 F CA 0.604 58.673 58.000 0.114 0.000 1.185 198 F CB 1.391 40.460 39.000 0.116 0.000 1.115 198 F HN 0.745 nan 8.300 nan 0.000 0.526 199 G N 4.361 113.279 108.800 0.197 0.000 3.409 199 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 199 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 199 G C -0.564 174.400 174.900 0.106 0.000 1.017 199 G CA -0.995 44.189 45.100 0.141 0.000 0.854 199 G HN 0.739 nan 8.290 nan 0.000 0.508 200 L N 2.533 123.816 121.223 0.100 0.000 2.928 200 L HA 0.378 4.718 4.340 -0.000 0.000 0.246 200 L C 1.869 178.784 176.870 0.074 0.000 1.239 200 L CA 0.136 55.031 54.840 0.091 0.000 1.035 200 L CB -0.016 42.124 42.059 0.135 0.000 1.360 200 L HN 0.769 nan 8.230 nan 0.000 0.529 201 G N -0.420 108.420 108.800 0.065 0.000 2.525 201 G HA2 0.229 4.189 3.960 -0.000 0.000 0.276 201 G HA3 0.229 4.189 3.960 -0.000 0.000 0.276 201 G C 1.132 176.064 174.900 0.054 0.000 1.388 201 G CA 0.215 45.348 45.100 0.054 0.000 1.050 201 G HN 0.245 nan 8.290 nan 0.000 0.520 202 G N -1.559 107.272 108.800 0.051 0.000 2.442 202 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 202 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 202 G C 1.555 176.497 174.900 0.069 0.000 1.141 202 G CA 1.465 46.602 45.100 0.062 0.000 0.763 202 G HN 0.416 nan 8.290 nan 0.000 0.554 203 V N 1.142 121.091 119.914 0.060 0.000 2.535 203 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 203 V C 3.084 179.192 176.094 0.024 0.000 1.045 203 V CA 1.546 63.876 62.300 0.050 0.000 1.058 203 V CB -0.808 31.052 31.823 0.062 0.000 0.689 203 V HN 0.403 nan 8.190 nan 0.000 0.461 204 G N 0.557 109.380 108.800 0.038 0.000 2.459 204 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 204 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 204 G C 1.554 176.453 174.900 -0.002 0.000 1.183 204 G CA 0.998 46.113 45.100 0.025 0.000 0.776 204 G HN 0.453 nan 8.290 nan 0.000 0.552 205 L N 0.873 122.114 121.223 0.029 0.000 2.187 205 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 205 L C 3.015 179.909 176.870 0.040 0.000 1.100 205 L CA 1.075 55.937 54.840 0.037 0.000 0.765 205 L CB -0.263 41.834 42.059 0.063 0.000 0.904 205 L HN 0.188 nan 8.230 nan 0.000 0.437 206 S N -0.949 114.771 115.700 0.035 0.000 2.436 206 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 206 S C 1.884 176.431 174.600 -0.088 0.000 1.014 206 S CA 0.734 58.950 58.200 0.027 0.000 0.950 206 S CB 0.193 63.391 63.200 -0.005 0.000 0.784 206 S HN 0.275 nan 8.310 nan 0.000 0.504 207 V N 2.172 121.992 119.914 -0.157 0.000 2.379 207 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 207 V C 1.790 177.693 176.094 -0.319 0.000 1.044 207 V CA 1.317 63.417 62.300 -0.334 0.000 1.036 207 V CB -0.401 31.125 31.823 -0.496 0.000 0.664 207 V HN 0.458 nan 8.190 nan 0.000 0.453 208 I N -0.362 120.090 120.570 -0.197 0.000 2.118 208 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 208 I C 2.624 178.695 176.117 -0.076 0.000 1.070 208 I CA 2.504 63.724 61.300 -0.132 0.000 1.327 208 I CB -0.400 37.564 38.000 -0.061 0.000 1.034 208 I HN 0.310 nan 8.210 nan 0.000 0.405 209 M N 0.241 119.841 119.600 0.001 0.000 2.106 209 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 209 M C 2.391 178.739 176.300 0.081 0.000 1.068 209 M CA 2.194 57.554 55.300 0.099 0.000 1.100 209 M CB -0.998 31.743 32.600 0.235 0.000 1.351 209 M HN 0.419 nan 8.290 nan 0.000 0.404 210 G N -0.425 108.354 108.800 -0.036 0.000 2.421 210 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 210 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 210 G C 1.517 176.250 174.900 -0.279 0.000 1.171 210 G CA 1.074 45.993 45.100 -0.301 0.000 0.775 210 G HN 0.475 nan 8.290 nan 0.000 0.543 211 C N 0.124 119.273 119.300 -0.253 0.000 2.436 211 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 211 C C 2.770 177.685 174.990 -0.124 0.000 1.241 211 C CA 1.195 60.087 59.018 -0.210 0.000 1.721 211 C CB -0.568 27.047 27.740 -0.207 0.000 2.043 211 C HN 0.428 nan 8.230 nan 0.000 0.472 212 K N 1.254 121.608 120.400 -0.076 0.000 2.063 212 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 212 K C 2.188 178.783 176.600 -0.009 0.000 1.048 212 K CA 1.586 57.856 56.287 -0.027 0.000 0.928 212 K CB -0.580 31.922 32.500 0.003 0.000 0.713 212 K HN 0.377 nan 8.250 nan 0.000 0.442 213 S N -1.195 114.507 115.700 0.004 0.000 2.603 213 S HA 0.095 4.565 4.470 -0.000 0.000 0.229 213 S C 1.178 175.765 174.600 -0.022 0.000 0.972 213 S CA 0.670 58.893 58.200 0.038 0.000 0.935 213 S CB -0.117 63.169 63.200 0.144 0.000 0.769 213 S HN 0.377 nan 8.310 nan 0.000 0.536 214 A N -0.443 122.332 122.820 -0.075 0.000 2.430 214 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 214 A C 1.473 179.021 177.584 -0.061 0.000 1.254 214 A CA 0.487 52.469 52.037 -0.092 0.000 0.914 214 A CB -0.559 18.347 19.000 -0.158 0.000 0.998 214 A HN 1.087 nan 8.150 nan 0.000 0.515 215 G N -1.254 107.523 108.800 -0.038 0.000 2.176 215 G HA2 0.050 4.010 3.960 -0.000 0.000 0.253 215 G HA3 0.050 4.010 3.960 -0.000 0.000 0.253 215 G C 0.552 175.439 174.900 -0.022 0.000 0.979 215 G CA 0.200 45.287 45.100 -0.022 0.000 0.641 215 G HN 1.707 nan 8.290 nan 0.000 0.530 216 A N 0.419 123.216 122.820 -0.039 0.000 2.548 216 A HA 0.603 4.923 4.320 -0.000 0.000 0.247 216 A C 1.516 179.097 177.584 -0.006 0.000 1.067 216 A CA 1.370 53.394 52.037 -0.023 0.000 0.757 216 A CB 0.284 19.258 19.000 -0.043 0.000 0.996 216 A HN 0.978 nan 8.150 nan 0.000 0.504 217 S N 1.402 117.108 115.700 0.009 0.000 2.446 217 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 217 S C 1.035 175.641 174.600 0.009 0.000 1.016 217 S CA 0.740 58.946 58.200 0.009 0.000 0.943 217 S CB 0.007 63.215 63.200 0.013 0.000 0.786 217 S HN 0.747 nan 8.310 nan 0.000 0.508 218 R N 0.792 121.303 120.500 0.019 0.000 2.502 218 R HA 0.543 4.883 4.340 -0.000 0.000 0.300 218 R C -1.949 174.362 176.300 0.018 0.000 0.984 218 R CA -0.324 55.785 56.100 0.015 0.000 0.882 218 R CB 0.738 31.052 30.300 0.023 0.000 1.180 218 R HN 0.148 nan 8.270 nan 0.000 0.444 219 I N 6.737 127.305 120.570 -0.005 0.000 2.448 219 I HA 0.326 4.496 4.170 -0.000 0.000 0.281 219 I C -0.413 175.680 176.117 -0.040 0.000 1.027 219 I CA -0.646 60.647 61.300 -0.012 0.000 1.111 219 I CB 1.894 39.875 38.000 -0.032 0.000 1.236 219 I HN 0.493 nan 8.210 nan 0.000 0.452 220 I N 5.367 125.912 120.570 -0.040 0.000 2.304 220 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 220 I C 0.898 176.934 176.117 -0.134 0.000 1.018 220 I CA -0.224 61.019 61.300 -0.095 0.000 1.260 220 I CB 1.347 39.296 38.000 -0.085 0.000 1.390 220 I HN 0.590 nan 8.210 nan 0.000 0.475 221 G N 7.404 116.096 108.800 -0.180 0.000 2.356 221 G HA2 0.679 4.639 3.960 -0.000 0.000 0.298 221 G HA3 0.679 4.639 3.960 -0.000 0.000 0.298 221 G C -0.518 174.247 174.900 -0.225 0.000 1.145 221 G CA -0.405 44.591 45.100 -0.173 0.000 0.850 221 G HN 0.493 nan 8.290 nan 0.000 0.487 222 I N 1.473 121.929 120.570 -0.190 0.000 2.530 222 I HA 0.508 4.678 4.170 -0.000 0.000 0.297 222 I C -0.913 175.242 176.117 0.064 0.000 1.011 222 I CA -0.677 60.528 61.300 -0.159 0.000 1.107 222 I CB 2.464 40.156 38.000 -0.513 0.000 1.285 222 I HN 0.362 nan 8.210 nan 0.000 0.436 223 D N 3.640 124.169 120.400 0.215 0.000 2.728 223 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 223 D C -0.254 176.146 176.300 0.167 0.000 1.225 223 D CA -0.481 53.647 54.000 0.213 0.000 0.748 223 D CB 2.009 42.962 40.800 0.256 0.000 1.326 223 D HN 0.333 nan 8.370 nan 0.000 0.426 224 L N 0.977 122.252 121.223 0.088 0.000 2.202 224 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 224 L C 1.022 177.854 176.870 -0.063 0.000 1.083 224 L CA 0.370 55.236 54.840 0.044 0.000 0.790 224 L CB -0.070 42.028 42.059 0.066 0.000 0.942 224 L HN 0.246 nan 8.230 nan 0.000 0.452 225 N N 1.074 119.723 118.700 -0.085 0.000 2.466 225 N HA -0.010 4.730 4.740 -0.000 0.000 0.263 225 N C 0.802 176.071 175.510 -0.403 0.000 1.178 225 N CA 0.302 53.255 53.050 -0.161 0.000 0.983 225 N CB 0.449 38.891 38.487 -0.076 0.000 1.331 225 N HN 0.048 nan 8.380 nan 0.000 0.500 226 K N 1.279 121.329 120.400 -0.583 0.000 2.281 226 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 226 K C 0.329 176.523 176.600 -0.676 0.000 1.046 226 K CA 1.153 56.766 56.287 -1.124 0.000 0.938 226 K CB 0.184 32.261 32.500 -0.706 0.000 0.737 226 K HN 0.500 nan 8.250 nan 0.000 0.458 227 D N 0.856 121.065 120.400 -0.318 0.000 2.265 227 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 227 D C 1.499 177.750 176.300 -0.082 0.000 0.977 227 D CA 0.979 54.893 54.000 -0.144 0.000 0.871 227 D CB 0.105 40.855 40.800 -0.082 0.000 0.925 227 D HN 0.045 nan 8.370 nan 0.000 0.485 228 K N -0.142 120.195 120.400 -0.104 0.000 2.366 228 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 228 K C 1.615 178.329 176.600 0.189 0.000 1.044 228 K CA 0.164 56.473 56.287 0.036 0.000 0.973 228 K CB -0.136 32.397 32.500 0.055 0.000 0.767 228 K HN 0.193 nan 8.250 nan 0.000 0.475 229 F N 1.988 121.942 119.950 0.007 0.000 2.069 229 F HA -0.190 4.337 4.527 0.000 0.000 0.298 229 F C 2.504 178.306 175.800 0.004 0.000 1.113 229 F CA 0.997 58.999 58.000 0.002 0.000 1.214 229 F CB -1.192 37.808 39.000 0.001 0.000 0.978 229 F HN 0.229 nan 8.300 nan 0.000 0.474 230 E N 0.208 120.532 120.200 0.207 0.000 2.114 230 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 230 E C 2.243 178.894 176.600 0.085 0.000 1.008 230 E CA 1.620 58.088 56.400 0.113 0.000 0.810 230 E CB 0.057 29.801 29.700 0.073 0.000 0.739 230 E HN 0.104 nan 8.360 nan 0.000 0.456 231 K N -0.087 120.365 120.400 0.086 0.000 2.025 231 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 231 K C 2.072 178.712 176.600 0.067 0.000 1.049 231 K CA 0.984 57.311 56.287 0.067 0.000 0.933 231 K CB -0.412 32.126 32.500 0.064 0.000 0.714 231 K HN 0.216 nan 8.250 nan 0.000 0.438 232 A N 1.276 124.149 122.820 0.090 0.000 1.851 232 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 232 A C 2.288 179.885 177.584 0.022 0.000 1.195 232 A CA 2.049 54.121 52.037 0.059 0.000 0.622 232 A CB -0.543 18.503 19.000 0.077 0.000 0.831 232 A HN 0.204 nan 8.150 nan 0.000 0.444 233 M N -0.092 119.519 119.600 0.018 0.000 2.106 233 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 233 M C 2.174 178.479 176.300 0.009 0.000 1.068 233 M CA 1.818 57.115 55.300 -0.005 0.000 1.100 233 M CB -0.482 32.118 32.600 0.001 0.000 1.351 233 M HN 0.444 nan 8.290 nan 0.000 0.404 234 A N -1.698 121.137 122.820 0.025 0.000 2.066 234 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 234 A C 2.107 179.707 177.584 0.028 0.000 1.157 234 A CA 1.312 53.364 52.037 0.025 0.000 0.670 234 A CB -0.713 18.304 19.000 0.029 0.000 0.804 234 A HN 0.341 nan 8.150 nan 0.000 0.453 235 V N -1.613 118.319 119.914 0.030 0.000 2.649 235 V HA 0.225 4.345 4.120 -0.000 0.000 0.248 235 V C 1.856 177.967 176.094 0.028 0.000 1.054 235 V CA 1.673 63.996 62.300 0.038 0.000 1.073 235 V CB 0.170 32.020 31.823 0.045 0.000 0.699 235 V HN 0.787 nan 8.190 nan 0.000 0.463 236 G N -1.128 107.678 108.800 0.010 0.000 4.106 236 G HA2 0.143 4.103 3.960 -0.000 0.000 0.220 236 G HA3 0.143 4.103 3.960 -0.000 0.000 0.220 236 G C 0.256 175.144 174.900 -0.019 0.000 0.853 236 G CA 0.019 45.118 45.100 -0.001 0.000 0.920 236 G HN 0.612 nan 8.290 nan 0.000 0.715 237 A N 1.702 124.505 122.820 -0.028 0.000 2.438 237 A HA 0.547 4.867 4.320 -0.000 0.000 0.280 237 A C 1.686 179.237 177.584 -0.055 0.000 1.160 237 A CA 1.189 53.193 52.037 -0.054 0.000 0.821 237 A CB 0.085 19.038 19.000 -0.079 0.000 1.101 237 A HN 1.115 nan 8.150 nan 0.000 0.515 238 T N -0.103 114.421 114.554 -0.051 0.000 3.051 238 T HA 0.082 4.432 4.350 -0.000 0.000 0.269 238 T C 0.390 175.051 174.700 -0.065 0.000 1.127 238 T CA 1.175 63.249 62.100 -0.044 0.000 1.107 238 T CB -0.613 68.237 68.868 -0.030 0.000 0.898 238 T HN 0.876 nan 8.240 nan 0.000 0.517 239 E N -1.719 118.419 120.200 -0.103 0.000 2.417 239 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 239 E C -1.975 174.468 176.600 -0.262 0.000 1.112 239 E CA -1.280 55.028 56.400 -0.153 0.000 0.863 239 E CB 0.789 30.418 29.700 -0.118 0.000 1.346 239 E HN 0.101 nan 8.360 nan 0.000 0.443 240 C N 0.844 119.892 119.300 -0.420 0.000 2.891 240 C HA 0.724 5.184 4.460 -0.000 0.000 0.342 240 C C -0.484 174.041 174.990 -0.774 0.000 1.126 240 C CA -0.389 58.168 59.018 -0.768 0.000 1.322 240 C CB 0.584 27.455 27.740 -1.448 0.000 1.763 240 C HN 0.742 nan 8.230 nan 0.000 0.491 241 I N 0.210 120.482 120.570 -0.497 0.000 3.457 241 I HA 0.950 5.120 4.170 -0.000 0.000 0.307 241 I C -0.494 175.703 176.117 0.133 0.000 1.138 241 I CA -0.355 60.859 61.300 -0.143 0.000 0.974 241 I CB 1.965 39.916 38.000 -0.082 0.000 1.324 241 I HN 0.528 nan 8.210 nan 0.000 0.485 242 S N 0.113 115.915 115.700 0.170 0.000 2.541 242 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 242 S C -2.347 172.319 174.600 0.109 0.000 1.112 242 S CA -1.306 57.006 58.200 0.186 0.000 0.925 242 S CB 1.860 65.184 63.200 0.208 0.000 1.067 242 S HN 0.535 nan 8.310 nan 0.000 0.479 243 P HA -0.085 nan 4.420 nan 0.000 0.216 243 P C 0.915 178.266 177.300 0.085 0.000 1.150 243 P CA 1.142 64.305 63.100 0.106 0.000 0.843 243 P CB 0.171 31.952 31.700 0.135 0.000 0.787 244 K N -0.676 119.773 120.400 0.081 0.000 2.439 244 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 244 K C 1.066 177.701 176.600 0.057 0.000 1.041 244 K CA 0.877 57.202 56.287 0.064 0.000 0.970 244 K CB -0.819 31.715 32.500 0.056 0.000 0.773 244 K HN 0.221 nan 8.250 nan 0.000 0.479 245 D N 0.467 120.906 120.400 0.065 0.000 2.310 245 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 245 D C 0.144 176.470 176.300 0.045 0.000 0.965 245 D CA 0.682 54.716 54.000 0.057 0.000 0.879 245 D CB 0.287 41.127 40.800 0.065 0.000 0.921 245 D HN -0.060 nan 8.370 nan 0.000 0.510 246 S N -2.051 113.676 115.700 0.045 0.000 2.618 246 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 246 S C 0.855 175.478 174.600 0.039 0.000 1.138 246 S CA -0.643 57.579 58.200 0.038 0.000 0.844 246 S CB 2.072 65.294 63.200 0.035 0.000 1.127 246 S HN 0.138 nan 8.310 nan 0.000 0.474 247 T N -1.506 113.067 114.554 0.032 0.000 3.044 247 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 247 T C 0.362 175.080 174.700 0.031 0.000 1.081 247 T CA -0.051 62.068 62.100 0.031 0.000 1.040 247 T CB -0.403 68.480 68.868 0.025 0.000 0.962 247 T HN 0.598 nan 8.240 nan 0.000 0.506 248 K N 1.688 122.106 120.400 0.030 0.000 2.144 248 K HA 0.554 4.874 4.320 -0.000 0.000 0.270 248 K C -3.060 173.562 176.600 0.037 0.000 1.005 248 K CA -2.218 54.086 56.287 0.029 0.000 0.932 248 K CB -0.106 32.408 32.500 0.024 0.000 1.021 248 K HN -0.141 nan 8.250 nan 0.000 0.462 249 P HA -0.129 nan 4.420 nan 0.000 0.261 249 P C 0.443 177.779 177.300 0.060 0.000 1.165 249 P CA -0.016 63.111 63.100 0.046 0.000 0.759 249 P CB 0.233 31.952 31.700 0.031 0.000 0.772 250 I N 3.867 124.492 120.570 0.091 0.000 2.399 250 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 250 I C 1.872 178.057 176.117 0.114 0.000 1.146 250 I CA 2.031 63.402 61.300 0.119 0.000 1.412 250 I CB -0.591 37.535 38.000 0.209 0.000 1.076 250 I HN 0.377 nan 8.210 nan 0.000 0.432 251 S N -0.474 115.282 115.700 0.094 0.000 2.356 251 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 251 S C 1.946 176.566 174.600 0.034 0.000 1.032 251 S CA 1.277 59.514 58.200 0.062 0.000 1.005 251 S CB -0.839 62.371 63.200 0.017 0.000 0.867 251 S HN 0.603 nan 8.310 nan 0.000 0.449 252 E N 0.923 121.138 120.200 0.026 0.000 2.051 252 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 252 E C 2.225 178.838 176.600 0.022 0.000 0.991 252 E CA 1.368 57.777 56.400 0.016 0.000 0.799 252 E CB -0.465 29.244 29.700 0.015 0.000 0.748 252 E HN 0.393 nan 8.360 nan 0.000 0.449 253 V N 1.562 121.493 119.914 0.030 0.000 2.252 253 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 253 V C 2.395 178.502 176.094 0.022 0.000 1.056 253 V CA 1.710 64.025 62.300 0.025 0.000 1.022 253 V CB -0.536 31.304 31.823 0.028 0.000 0.641 253 V HN 0.270 nan 8.190 nan 0.000 0.445 254 L N -0.127 121.114 121.223 0.030 0.000 2.079 254 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 254 L C 2.728 179.615 176.870 0.029 0.000 1.081 254 L CA 1.769 56.626 54.840 0.029 0.000 0.752 254 L CB -0.632 41.460 42.059 0.054 0.000 0.896 254 L HN 0.394 nan 8.230 nan 0.000 0.433 255 S N -0.015 115.700 115.700 0.025 0.000 2.344 255 S HA -0.250 4.220 4.470 -0.000 0.000 0.217 255 S C 1.881 176.496 174.600 0.024 0.000 1.033 255 S CA 1.803 60.016 58.200 0.021 0.000 1.017 255 S CB -0.119 63.085 63.200 0.006 0.000 0.941 255 S HN 0.403 nan 8.310 nan 0.000 0.430 256 E N 0.408 120.619 120.200 0.018 0.000 2.130 256 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 256 E C 2.126 178.736 176.600 0.017 0.000 0.998 256 E CA 1.729 58.139 56.400 0.017 0.000 0.806 256 E CB -0.201 29.507 29.700 0.014 0.000 0.738 256 E HN 0.571 nan 8.360 nan 0.000 0.459 257 M N -0.511 119.098 119.600 0.015 0.000 2.213 257 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 257 M C 1.875 178.185 176.300 0.017 0.000 1.062 257 M CA 1.692 56.998 55.300 0.010 0.000 1.105 257 M CB -0.033 32.569 32.600 0.002 0.000 1.385 257 M HN 0.182 nan 8.290 nan 0.000 0.417 258 T N -4.124 110.446 114.554 0.027 0.000 3.044 258 T HA 0.388 4.738 4.350 -0.000 0.000 0.260 258 T C 1.151 175.876 174.700 0.042 0.000 1.019 258 T CA 0.272 62.394 62.100 0.037 0.000 0.921 258 T CB 0.318 69.217 68.868 0.050 0.000 1.053 258 T HN 0.527 nan 8.240 nan 0.000 0.533 259 G N 2.612 111.434 108.800 0.037 0.000 2.295 259 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 259 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 259 G C 0.208 175.142 174.900 0.058 0.000 1.055 259 G CA 0.201 45.324 45.100 0.039 0.000 0.922 259 G HN 0.964 nan 8.290 nan 0.000 0.503 260 N N -1.185 117.551 118.700 0.061 0.000 2.727 260 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 260 N C 0.199 175.799 175.510 0.151 0.000 1.040 260 N CA 1.493 54.598 53.050 0.092 0.000 0.712 260 N CB -1.273 37.267 38.487 0.088 0.000 0.912 260 N HN 0.889 nan 8.380 nan 0.000 0.545 261 N N -0.738 118.032 118.700 0.117 0.000 2.466 261 N HA 0.186 4.926 4.740 -0.000 0.000 0.272 261 N C -1.303 174.284 175.510 0.129 0.000 1.455 261 N CA -0.165 52.966 53.050 0.135 0.000 0.875 261 N CB 0.693 39.248 38.487 0.114 0.000 1.372 261 N HN 0.075 nan 8.380 nan 0.000 0.492 262 V N 0.945 120.917 119.914 0.098 0.000 2.397 262 V HA 0.272 4.392 4.120 -0.000 0.000 0.262 262 V C 1.596 177.731 176.094 0.068 0.000 1.047 262 V CA 0.346 62.703 62.300 0.094 0.000 1.003 262 V CB 0.664 32.530 31.823 0.072 0.000 1.037 262 V HN 0.447 nan 8.190 nan 0.000 0.480 263 G N 4.120 112.990 108.800 0.117 0.000 2.683 263 G HA2 0.063 4.023 3.960 -0.000 0.000 0.213 263 G HA3 0.063 4.023 3.960 -0.000 0.000 0.213 263 G C 0.072 174.739 174.900 -0.387 0.000 1.142 263 G CA 0.330 45.397 45.100 -0.055 0.000 0.793 263 G HN 0.569 nan 8.290 nan 0.000 0.534 264 Y N -0.260 120.079 120.300 0.065 0.000 2.513 264 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 264 Y C -0.307 175.625 175.900 0.053 0.000 1.055 264 Y CA -1.127 56.977 58.100 0.007 0.000 1.020 264 Y CB 2.097 40.607 38.460 0.085 0.000 1.301 264 Y HN 0.034 nan 8.280 nan 0.000 0.453 265 T N -0.729 113.864 114.554 0.065 0.000 2.933 265 T HA 0.792 5.142 4.350 -0.000 0.000 0.305 265 T C -1.401 173.287 174.700 -0.020 0.000 1.092 265 T CA -0.822 61.394 62.100 0.192 0.000 1.008 265 T CB 1.398 70.364 68.868 0.164 0.000 1.102 265 T HN 0.256 nan 8.240 nan 0.000 0.469 266 F N 0.879 120.988 119.950 0.266 0.000 2.529 266 F HA 0.544 5.071 4.527 -0.000 0.000 0.320 266 F C 0.253 176.197 175.800 0.240 0.000 1.118 266 F CA -0.944 57.178 58.000 0.202 0.000 0.915 266 F CB 2.132 41.222 39.000 0.151 0.000 1.161 266 F HN 0.557 nan 8.300 nan 0.000 0.445 267 E N 2.981 123.350 120.200 0.282 0.000 2.109 267 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 267 E C -0.989 175.735 176.600 0.207 0.000 0.954 267 E CA -0.149 56.362 56.400 0.185 0.000 0.779 267 E CB 1.534 31.272 29.700 0.064 0.000 1.093 267 E HN 0.493 nan 8.360 nan 0.000 0.401 268 V N 6.997 127.040 119.914 0.215 0.000 2.711 268 V HA 0.229 4.349 4.120 -0.000 0.000 0.335 268 V C 0.701 176.859 176.094 0.107 0.000 1.235 268 V CA -0.067 62.326 62.300 0.155 0.000 1.250 268 V CB -0.331 31.581 31.823 0.149 0.000 1.469 268 V HN 0.611 nan 8.190 nan 0.000 0.646 269 I N 0.410 121.021 120.570 0.067 0.000 3.809 269 I HA 0.610 4.780 4.170 -0.000 0.000 0.245 269 I C 1.690 177.770 176.117 -0.061 0.000 1.119 269 I CA 0.713 61.990 61.300 -0.039 0.000 1.597 269 I CB 0.582 38.502 38.000 -0.133 0.000 1.605 269 I HN 0.414 nan 8.210 nan 0.000 0.441 270 G N 0.563 109.327 108.800 -0.061 0.000 2.240 270 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.181 270 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.181 270 G C -0.372 174.580 174.900 0.087 0.000 1.028 270 G CA -0.677 44.432 45.100 0.015 0.000 0.760 270 G HN 0.245 nan 8.290 nan 0.000 0.508 271 H N 0.095 119.194 119.070 0.049 0.000 2.479 271 H HA 0.575 5.130 4.556 -0.000 0.000 0.335 271 H C 1.608 176.949 175.328 0.021 0.000 1.142 271 H CA -0.735 55.333 56.048 0.033 0.000 1.234 271 H CB 1.639 31.431 29.762 0.051 0.000 1.503 271 H HN 0.031 nan 8.280 nan 0.000 0.510 272 L N 0.937 122.242 121.223 0.136 0.000 2.131 272 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 272 L C 1.694 178.613 176.870 0.081 0.000 1.087 272 L CA 0.983 55.870 54.840 0.079 0.000 0.767 272 L CB -0.097 41.993 42.059 0.051 0.000 0.917 272 L HN 0.515 nan 8.230 nan 0.000 0.441 273 E N 0.166 120.412 120.200 0.075 0.000 2.118 273 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 273 E C 2.037 178.666 176.600 0.049 0.000 0.992 273 E CA 1.918 58.352 56.400 0.058 0.000 0.804 273 E CB -0.539 29.183 29.700 0.037 0.000 0.741 273 E HN 0.508 nan 8.360 nan 0.000 0.458 274 T N -2.164 112.435 114.554 0.075 0.000 3.113 274 T HA 0.119 4.469 4.350 -0.000 0.000 0.256 274 T C 1.682 176.290 174.700 -0.153 0.000 1.131 274 T CA 0.311 62.392 62.100 -0.032 0.000 1.074 274 T CB -0.036 68.873 68.868 0.068 0.000 0.944 274 T HN 0.006 nan 8.240 nan 0.000 0.516 275 M N 0.255 119.844 119.600 -0.017 0.000 2.287 275 M HA 0.299 4.779 4.480 -0.000 0.000 0.266 275 M C 2.048 178.383 176.300 0.059 0.000 1.079 275 M CA 1.125 56.458 55.300 0.055 0.000 1.146 275 M CB -0.207 32.468 32.600 0.124 0.000 1.374 275 M HN 0.204 nan 8.290 nan 0.000 0.435 276 I N 0.195 120.781 120.570 0.026 0.000 2.252 276 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 276 I C 1.633 177.654 176.117 -0.160 0.000 1.102 276 I CA 1.111 62.378 61.300 -0.056 0.000 1.385 276 I CB -0.562 37.454 38.000 0.027 0.000 1.064 276 I HN 0.236 nan 8.210 nan 0.000 0.414 277 D N 1.367 121.668 120.400 -0.167 0.000 2.092 277 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 277 D C 2.255 178.330 176.300 -0.375 0.000 0.994 277 D CA 1.777 55.646 54.000 -0.218 0.000 0.828 277 D CB -0.244 40.427 40.800 -0.214 0.000 0.963 277 D HN 0.315 nan 8.370 nan 0.000 0.450 278 A N 0.118 122.537 122.820 -0.669 0.000 1.972 278 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 278 A C 2.093 179.500 177.584 -0.295 0.000 1.169 278 A CA 0.960 52.650 52.037 -0.578 0.000 0.635 278 A CB -0.615 18.053 19.000 -0.554 0.000 0.810 278 A HN 0.251 nan 8.150 nan 0.000 0.446 279 L N -0.227 120.766 121.223 -0.383 0.000 2.005 279 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 279 L C 2.660 179.295 176.870 -0.392 0.000 1.072 279 L CA 2.249 56.742 54.840 -0.579 0.000 0.744 279 L CB -0.832 40.573 42.059 -1.090 0.000 0.895 279 L HN 0.299 nan 8.230 nan 0.000 0.433 280 A N -1.512 121.129 122.820 -0.298 0.000 2.076 280 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 280 A C 2.330 179.835 177.584 -0.131 0.000 1.160 280 A CA 2.010 53.933 52.037 -0.188 0.000 0.653 280 A CB -0.808 18.121 19.000 -0.119 0.000 0.801 280 A HN 0.570 nan 8.150 nan 0.000 0.455 281 S N -1.111 114.535 115.700 -0.090 0.000 2.470 281 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 281 S C 1.159 175.746 174.600 -0.022 0.000 1.006 281 S CA 0.469 58.671 58.200 0.005 0.000 0.934 281 S CB -0.782 62.522 63.200 0.174 0.000 0.778 281 S HN 0.864 nan 8.310 nan 0.000 0.517 282 C N 1.598 120.845 119.300 -0.089 0.000 2.500 282 C HA 0.576 5.036 4.460 -0.000 0.000 0.367 282 C C 0.587 175.473 174.990 -0.173 0.000 1.283 282 C CA -1.418 57.537 59.018 -0.105 0.000 2.456 282 C CB -0.706 26.940 27.740 -0.156 0.000 2.457 282 C HN 0.558 nan 8.230 nan 0.000 0.632 283 H N 2.228 121.121 119.070 -0.296 0.000 2.964 283 H HA 0.196 4.752 4.556 -0.000 0.000 0.328 283 H C 1.426 176.505 175.328 -0.414 0.000 1.030 283 H CA 0.741 56.526 56.048 -0.438 0.000 1.445 283 H CB 0.702 29.942 29.762 -0.870 0.000 1.449 283 H HN 0.808 nan 8.280 nan 0.000 0.581 284 M N 2.568 121.630 119.600 -0.897 0.000 2.703 284 M HA -0.135 4.345 4.480 -0.000 0.000 0.253 284 M C 0.776 176.843 176.300 -0.388 0.000 1.060 284 M CA 1.864 56.824 55.300 -0.566 0.000 1.059 284 M CB -0.051 32.263 32.600 -0.477 0.000 1.399 284 M HN 0.693 nan 8.290 nan 0.000 0.526 285 N N -0.329 118.206 118.700 -0.276 0.000 2.297 285 N HA -0.001 4.739 4.740 -0.000 0.000 0.247 285 N C 0.676 176.232 175.510 0.077 0.000 1.138 285 N CA 0.356 53.392 53.050 -0.024 0.000 0.813 285 N CB 0.527 39.080 38.487 0.111 0.000 1.496 285 N HN 0.601 nan 8.380 nan 0.000 0.480 286 Y N -0.543 119.872 120.300 0.191 0.000 2.527 286 Y HA 0.596 5.146 4.550 -0.000 0.000 0.247 286 Y C 0.638 176.480 175.900 -0.097 0.000 1.138 286 Y CA -0.795 57.295 58.100 -0.018 0.000 1.228 286 Y CB -0.406 37.996 38.460 -0.097 0.000 1.252 286 Y HN -0.136 nan 8.280 nan 0.000 0.531 287 G N 1.058 109.740 108.800 -0.197 0.000 2.432 287 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 287 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 287 G C -0.650 174.112 174.900 -0.230 0.000 1.238 287 G CA -0.174 44.790 45.100 -0.227 0.000 0.838 287 G HN 0.178 nan 8.290 nan 0.000 0.547 288 T N 0.698 115.063 114.554 -0.316 0.000 2.797 288 T HA 0.495 4.845 4.350 -0.000 0.000 0.279 288 T C -0.110 174.469 174.700 -0.203 0.000 0.991 288 T CA -0.224 61.737 62.100 -0.231 0.000 0.979 288 T CB 1.504 70.236 68.868 -0.227 0.000 0.943 288 T HN 0.439 nan 8.240 nan 0.000 0.444 289 S N 2.811 118.425 115.700 -0.145 0.000 2.566 289 S HA 0.572 5.042 4.470 -0.000 0.000 0.324 289 S C -0.424 174.177 174.600 0.001 0.000 1.081 289 S CA -0.596 57.529 58.200 -0.126 0.000 1.105 289 S CB 0.336 63.411 63.200 -0.207 0.000 0.981 289 S HN 0.476 nan 8.310 nan 0.000 0.464 290 V N 5.686 125.496 119.914 -0.173 0.000 2.427 290 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 290 V C -0.155 175.966 176.094 0.044 0.000 1.034 290 V CA -0.660 61.588 62.300 -0.087 0.000 0.893 290 V CB 1.739 33.423 31.823 -0.231 0.000 0.982 290 V HN 0.671 nan 8.190 nan 0.000 0.452 291 V N 6.119 126.071 119.914 0.063 0.000 2.333 291 V HA 0.218 4.338 4.120 -0.000 0.000 0.274 291 V C 0.642 176.780 176.094 0.075 0.000 1.028 291 V CA -0.049 62.286 62.300 0.059 0.000 0.851 291 V CB 1.259 33.055 31.823 -0.045 0.000 1.000 291 V HN 0.744 nan 8.190 nan 0.000 0.456 292 V N 3.527 123.516 119.914 0.124 0.000 2.922 292 V HA 0.250 4.370 4.120 -0.000 0.000 0.242 292 V C 1.533 177.688 176.094 0.102 0.000 1.094 292 V CA 0.777 63.153 62.300 0.127 0.000 1.106 292 V CB -0.210 31.714 31.823 0.167 0.000 0.799 292 V HN 0.834 nan 8.190 nan 0.000 0.474 293 G N 1.126 109.985 108.800 0.098 0.000 2.378 293 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 293 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 293 G C -0.307 174.639 174.900 0.077 0.000 1.270 293 G CA -0.047 45.108 45.100 0.091 0.000 0.876 293 G HN 0.119 nan 8.290 nan 0.000 0.521 294 V N 5.971 125.951 119.914 0.111 0.000 2.479 294 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 294 V C -1.207 174.910 176.094 0.038 0.000 1.031 294 V CA -1.129 61.222 62.300 0.085 0.000 1.038 294 V CB 0.927 32.834 31.823 0.141 0.000 0.981 294 V HN 0.693 nan 8.190 nan 0.000 0.478 295 P HA 0.254 nan 4.420 nan 0.000 0.274 295 P C -2.533 174.739 177.300 -0.046 0.000 1.231 295 P CA -1.473 61.617 63.100 -0.016 0.000 0.790 295 P CB 0.170 31.852 31.700 -0.030 0.000 0.951 296 P HA -0.008 nan 4.420 nan 0.000 0.269 296 P C 0.069 177.345 177.300 -0.040 0.000 1.209 296 P CA 0.131 63.187 63.100 -0.074 0.000 0.776 296 P CB 0.212 31.885 31.700 -0.044 0.000 0.876 297 S N 0.931 116.611 115.700 -0.033 0.000 2.560 297 S HA 0.319 4.789 4.470 -0.000 0.000 0.284 297 S C 1.023 175.618 174.600 -0.009 0.000 1.327 297 S CA -0.019 58.173 58.200 -0.014 0.000 1.055 297 S CB -0.241 62.959 63.200 -0.000 0.000 0.868 297 S HN 0.817 nan 8.310 nan 0.000 0.506 298 A N 0.215 123.031 122.820 -0.008 0.000 2.826 298 A HA -0.159 4.161 4.320 -0.000 0.000 0.274 298 A C 0.160 177.742 177.584 -0.004 0.000 1.443 298 A CA 1.051 53.086 52.037 -0.004 0.000 0.833 298 A CB -1.935 17.065 19.000 0.001 0.000 1.023 298 A HN 0.657 nan 8.150 nan 0.000 0.600 299 K N 0.080 120.476 120.400 -0.007 0.000 2.235 299 K HA 0.605 4.925 4.320 -0.000 0.000 0.266 299 K C 0.073 176.672 176.600 -0.001 0.000 0.980 299 K CA -0.454 55.831 56.287 -0.003 0.000 0.849 299 K CB 0.995 33.493 32.500 -0.003 0.000 1.098 299 K HN 0.418 nan 8.250 nan 0.000 0.445 300 M N 2.861 122.466 119.600 0.007 0.000 2.249 300 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 300 M C -0.073 176.247 176.300 0.033 0.000 1.180 300 M CA -1.212 54.098 55.300 0.016 0.000 1.127 300 M CB 0.513 33.124 32.600 0.018 0.000 1.546 300 M HN 0.346 nan 8.290 nan 0.000 0.461 301 L N 2.780 124.032 121.223 0.050 0.000 2.309 301 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 301 L C -0.558 176.408 176.870 0.160 0.000 1.036 301 L CA 0.371 55.270 54.840 0.097 0.000 0.806 301 L CB 1.561 43.670 42.059 0.084 0.000 1.220 301 L HN 0.727 nan 8.230 nan 0.000 0.429 302 T N 6.085 120.746 114.554 0.179 0.000 2.906 302 T HA 0.541 4.891 4.350 -0.000 0.000 0.302 302 T C -1.053 173.794 174.700 0.245 0.000 1.002 302 T CA -0.171 62.030 62.100 0.169 0.000 0.988 302 T CB 0.504 69.419 68.868 0.079 0.000 0.972 302 T HN 0.581 nan 8.240 nan 0.000 0.447 303 Y N 0.269 120.614 120.300 0.076 0.000 2.805 303 Y HA 0.792 5.342 4.550 -0.000 0.000 0.323 303 Y C -0.964 174.955 175.900 0.032 0.000 1.279 303 Y CA -1.472 56.664 58.100 0.060 0.000 1.103 303 Y CB 1.039 39.560 38.460 0.103 0.000 1.324 303 Y HN 0.288 nan 8.280 nan 0.000 0.498 304 D N 2.746 123.109 120.400 -0.061 0.000 2.313 304 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 304 D C -1.728 174.400 176.300 -0.287 0.000 1.142 304 D CA -2.690 51.206 54.000 -0.173 0.000 0.847 304 D CB 1.649 42.429 40.800 -0.034 0.000 1.082 304 D HN 0.429 nan 8.370 nan 0.000 0.480 305 P HA -0.138 nan 4.420 nan 0.000 0.222 305 P C 1.579 178.876 177.300 -0.005 0.000 1.147 305 P CA 0.455 63.401 63.100 -0.258 0.000 0.790 305 P CB 0.293 31.848 31.700 -0.241 0.000 0.780 306 M N -0.466 119.124 119.600 -0.017 0.000 2.213 306 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 306 M C 2.230 178.577 176.300 0.079 0.000 1.062 306 M CA 1.187 56.526 55.300 0.063 0.000 1.105 306 M CB -1.522 31.092 32.600 0.024 0.000 1.385 306 M HN -0.001 nan 8.290 nan 0.000 0.417 307 L N -0.895 120.353 121.223 0.042 0.000 2.261 307 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 307 L C 2.273 179.126 176.870 -0.027 0.000 1.114 307 L CA 0.644 55.475 54.840 -0.016 0.000 0.777 307 L CB -0.653 41.385 42.059 -0.036 0.000 0.910 307 L HN 0.250 nan 8.230 nan 0.000 0.440 308 L N -1.780 119.495 121.223 0.087 0.000 2.316 308 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 308 L C 2.161 179.102 176.870 0.119 0.000 1.070 308 L CA 0.753 55.646 54.840 0.088 0.000 0.820 308 L CB -0.234 41.962 42.059 0.228 0.000 0.992 308 L HN 0.023 nan 8.230 nan 0.000 0.466 309 F N 0.987 120.938 119.950 0.001 0.000 2.161 309 F HA -0.257 4.270 4.527 0.000 0.000 0.300 309 F C 2.458 178.248 175.800 -0.018 0.000 1.089 309 F CA 2.059 60.056 58.000 -0.005 0.000 1.282 309 F CB -0.854 38.138 39.000 -0.013 0.000 1.010 309 F HN 0.296 nan 8.300 nan 0.000 0.485 310 T N -2.610 111.862 114.554 -0.138 0.000 3.052 310 T HA 0.171 4.521 4.350 -0.000 0.000 0.270 310 T C 1.717 176.277 174.700 -0.233 0.000 1.147 310 T CA 1.036 62.985 62.100 -0.251 0.000 1.089 310 T CB -0.600 68.184 68.868 -0.140 0.000 0.875 310 T HN 0.716 nan 8.240 nan 0.000 0.541 311 G N 0.579 109.271 108.800 -0.181 0.000 2.367 311 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.181 311 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.181 311 G C 0.220 175.071 174.900 -0.083 0.000 1.000 311 G CA -0.482 44.546 45.100 -0.120 0.000 0.693 311 G HN 0.592 nan 8.290 nan 0.000 0.480 312 R N 0.779 121.212 120.500 -0.111 0.000 2.758 312 R HA 0.435 4.775 4.340 -0.000 0.000 0.263 312 R C -0.265 175.994 176.300 -0.068 0.000 1.010 312 R CA 1.105 57.128 56.100 -0.129 0.000 1.114 312 R CB 0.242 30.420 30.300 -0.204 0.000 0.985 312 R HN 0.142 nan 8.270 nan 0.000 0.439 313 T N 1.877 116.392 114.554 -0.066 0.000 2.792 313 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 313 T C -1.411 173.324 174.700 0.057 0.000 0.990 313 T CA -0.442 61.663 62.100 0.008 0.000 0.960 313 T CB 0.752 69.618 68.868 -0.003 0.000 0.939 313 T HN 0.382 nan 8.240 nan 0.000 0.439 314 W N 6.016 127.273 121.300 -0.073 0.000 2.538 314 W HA 0.560 5.221 4.660 0.000 0.000 0.322 314 W C -0.696 175.781 176.519 -0.070 0.000 1.028 314 W CA -1.627 55.661 57.345 -0.095 0.000 1.228 314 W CB 0.864 30.256 29.460 -0.113 0.000 1.356 314 W HN 0.620 nan 8.180 nan 0.000 0.452 315 K N 3.619 124.117 120.400 0.163 0.000 2.512 315 K HA 0.892 5.212 4.320 -0.000 0.000 0.263 315 K C -0.165 176.405 176.600 -0.050 0.000 0.966 315 K CA -0.992 55.301 56.287 0.011 0.000 0.851 315 K CB 1.883 34.402 32.500 0.032 0.000 1.395 315 K HN 0.470 nan 8.250 nan 0.000 0.440 316 G N -0.164 108.591 108.800 -0.075 0.000 2.521 316 G HA2 0.571 4.531 3.960 -0.000 0.000 0.323 316 G HA3 0.571 4.531 3.960 -0.000 0.000 0.323 316 G C -1.274 173.625 174.900 -0.001 0.000 1.211 316 G CA -0.730 44.331 45.100 -0.064 0.000 0.979 316 G HN 0.702 nan 8.290 nan 0.000 0.490 317 C N -0.327 118.989 119.300 0.028 0.000 2.686 317 C HA 0.712 5.172 4.460 -0.000 0.000 0.318 317 C C -1.046 173.998 174.990 0.090 0.000 1.160 317 C CA -0.410 58.645 59.018 0.062 0.000 1.396 317 C CB 0.831 28.623 27.740 0.088 0.000 1.924 317 C HN 0.559 nan 8.230 nan 0.000 0.471 318 V N 7.089 127.070 119.914 0.112 0.000 2.419 318 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 318 V C -0.056 176.207 176.094 0.282 0.000 1.017 318 V CA -0.230 62.181 62.300 0.184 0.000 0.844 318 V CB 1.147 33.053 31.823 0.139 0.000 1.011 318 V HN 1.014 nan 8.190 nan 0.000 0.429 319 F N 5.141 125.187 119.950 0.160 0.000 3.040 319 F HA -0.214 4.313 4.527 0.000 0.000 0.298 319 F C 1.313 177.146 175.800 0.054 0.000 0.948 319 F CA 1.230 59.317 58.000 0.145 0.000 1.022 319 F CB -0.915 38.070 39.000 -0.025 0.000 1.023 319 F HN 1.093 nan 8.300 nan 0.000 0.742 320 G N 0.533 109.346 108.800 0.021 0.000 2.269 320 G HA2 0.096 4.056 3.960 -0.000 0.000 0.277 320 G HA3 0.096 4.056 3.960 -0.000 0.000 0.277 320 G C 2.227 177.072 174.900 -0.091 0.000 1.008 320 G CA 1.323 46.373 45.100 -0.083 0.000 0.774 320 G HN 2.478 nan 8.290 nan 0.000 0.511 321 G N -1.899 106.884 108.800 -0.028 0.000 2.148 321 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 321 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 321 G C 0.509 175.378 174.900 -0.051 0.000 0.981 321 G CA 0.594 45.682 45.100 -0.020 0.000 0.670 321 G HN 1.258 nan 8.290 nan 0.000 0.528 322 L N -0.478 120.667 121.223 -0.130 0.000 2.453 322 L HA 0.381 4.721 4.340 -0.000 0.000 0.261 322 L C 0.951 177.826 176.870 0.009 0.000 1.179 322 L CA -0.126 54.631 54.840 -0.137 0.000 0.813 322 L CB 0.695 42.504 42.059 -0.417 0.000 1.110 322 L HN -0.001 nan 8.230 nan 0.000 0.466 323 K N 1.154 121.566 120.400 0.020 0.000 2.360 323 K HA 0.105 4.425 4.320 -0.000 0.000 0.235 323 K C 1.110 177.755 176.600 0.074 0.000 1.077 323 K CA -0.080 56.233 56.287 0.044 0.000 1.035 323 K CB 0.974 33.487 32.500 0.022 0.000 1.623 323 K HN 0.791 nan 8.250 nan 0.000 0.462 324 S N 2.386 118.173 115.700 0.146 0.000 2.445 324 S HA -0.373 4.097 4.470 -0.000 0.000 0.293 324 S C 1.724 176.382 174.600 0.096 0.000 1.163 324 S CA 1.509 59.818 58.200 0.182 0.000 1.287 324 S CB -0.376 62.833 63.200 0.016 0.000 1.234 324 S HN 0.636 nan 8.310 nan 0.000 0.446 325 R N 1.196 121.718 120.500 0.037 0.000 2.152 325 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 325 R C 1.875 178.197 176.300 0.036 0.000 1.117 325 R CA 1.419 57.535 56.100 0.027 0.000 0.981 325 R CB -0.458 29.846 30.300 0.005 0.000 0.870 325 R HN 0.606 nan 8.270 nan 0.000 0.451 326 D N 0.379 120.803 120.400 0.039 0.000 2.232 326 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 326 D C 1.373 177.702 176.300 0.047 0.000 0.982 326 D CA 1.050 55.072 54.000 0.036 0.000 0.892 326 D CB -0.148 40.669 40.800 0.028 0.000 1.040 326 D HN 0.032 nan 8.370 nan 0.000 0.463 327 D N 0.322 120.751 120.400 0.049 0.000 2.183 327 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 327 D C 2.266 178.609 176.300 0.072 0.000 0.969 327 D CA 0.260 54.289 54.000 0.048 0.000 0.842 327 D CB -0.211 40.594 40.800 0.008 0.000 0.957 327 D HN 0.019 nan 8.370 nan 0.000 0.484 328 V N 2.266 122.238 119.914 0.097 0.000 2.287 328 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 328 V C -0.595 175.563 176.094 0.107 0.000 1.053 328 V CA 1.856 64.232 62.300 0.127 0.000 1.027 328 V CB -1.427 30.500 31.823 0.175 0.000 0.646 328 V HN 0.219 nan 8.190 nan 0.000 0.447 329 P HA -0.163 nan 4.420 nan 0.000 0.218 329 P C 1.405 178.755 177.300 0.084 0.000 1.149 329 P CA 1.461 64.605 63.100 0.072 0.000 0.817 329 P CB -0.014 31.717 31.700 0.052 0.000 0.785 330 K N -0.122 120.331 120.400 0.088 0.000 2.025 330 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 330 K C 2.347 179.038 176.600 0.152 0.000 1.049 330 K CA 1.003 57.350 56.287 0.100 0.000 0.933 330 K CB -0.719 31.835 32.500 0.091 0.000 0.714 330 K HN 0.109 nan 8.250 nan 0.000 0.438 331 L N 0.856 122.191 121.223 0.187 0.000 2.261 331 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 331 L C 2.176 179.276 176.870 0.383 0.000 1.114 331 L CA 0.662 55.695 54.840 0.321 0.000 0.777 331 L CB -0.205 41.989 42.059 0.226 0.000 0.910 331 L HN 0.039 nan 8.230 nan 0.000 0.440 332 V N -1.036 119.008 119.914 0.216 0.000 2.323 332 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 332 V C 2.467 178.644 176.094 0.139 0.000 1.041 332 V CA 2.169 64.570 62.300 0.168 0.000 1.025 332 V CB -0.458 31.423 31.823 0.097 0.000 0.656 332 V HN 0.446 nan 8.190 nan 0.000 0.451 333 T N -0.266 114.346 114.554 0.096 0.000 2.720 333 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 333 T C 1.776 176.464 174.700 -0.020 0.000 1.037 333 T CA 1.728 63.853 62.100 0.041 0.000 1.144 333 T CB -0.262 68.629 68.868 0.039 0.000 0.864 333 T HN 0.566 nan 8.240 nan 0.000 0.444 334 E N -0.142 120.059 120.200 0.002 0.000 2.204 334 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 334 E C 1.733 177.935 176.600 -0.662 0.000 0.990 334 E CA 0.694 56.994 56.400 -0.168 0.000 0.821 334 E CB -0.189 29.585 29.700 0.123 0.000 0.750 334 E HN 0.532 nan 8.360 nan 0.000 0.477 335 F N 0.936 120.445 119.950 -0.734 0.000 2.149 335 F HA -0.072 4.455 4.527 -0.000 0.000 0.294 335 F C 1.853 177.399 175.800 -0.423 0.000 1.095 335 F CA 0.917 58.416 58.000 -0.834 0.000 1.276 335 F CB 0.025 38.823 39.000 -0.337 0.000 1.023 335 F HN -0.102 nan 8.300 nan 0.000 0.480 336 L N 0.268 121.402 121.223 -0.148 0.000 2.127 336 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 336 L C 2.157 178.876 176.870 -0.252 0.000 1.089 336 L CA 1.072 55.824 54.840 -0.147 0.000 0.757 336 L CB -1.052 40.993 42.059 -0.023 0.000 0.899 336 L HN 0.248 nan 8.230 nan 0.000 0.434 337 A N -0.443 122.217 122.820 -0.267 0.000 2.412 337 A HA 0.055 4.375 4.320 -0.000 0.000 0.253 337 A C 1.011 178.407 177.584 -0.312 0.000 1.334 337 A CA -0.105 51.793 52.037 -0.232 0.000 0.929 337 A CB -0.536 18.366 19.000 -0.164 0.000 0.983 337 A HN 0.404 nan 8.150 nan 0.000 0.508 338 K N -1.072 119.055 120.400 -0.456 0.000 3.104 338 K HA -0.282 4.038 4.320 -0.000 0.000 0.285 338 K C 1.000 177.345 176.600 -0.426 0.000 1.136 338 K CA 1.512 57.508 56.287 -0.484 0.000 0.842 338 K CB -1.152 31.165 32.500 -0.305 0.000 1.217 338 K HN 0.668 nan 8.250 nan 0.000 0.467 339 K N 0.024 120.122 120.400 -0.503 0.000 2.057 339 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 339 K C 0.770 177.251 176.600 -0.199 0.000 1.050 339 K CA 1.615 57.703 56.287 -0.333 0.000 0.935 339 K CB -0.088 32.241 32.500 -0.284 0.000 0.715 339 K HN 0.335 nan 8.250 nan 0.000 0.439 340 F N -0.762 119.102 119.950 -0.143 0.000 2.588 340 F HA 0.401 4.928 4.527 -0.000 0.000 0.314 340 F C -0.961 174.764 175.800 -0.125 0.000 1.069 340 F CA -1.850 56.087 58.000 -0.105 0.000 0.931 340 F CB 1.091 40.016 39.000 -0.124 0.000 1.260 340 F HN -0.290 nan 8.300 nan 0.000 0.465 341 D N 2.284 122.781 120.400 0.161 0.000 2.427 341 D HA 0.400 5.040 4.640 -0.000 0.000 0.226 341 D C 0.268 176.666 176.300 0.164 0.000 1.076 341 D CA -0.307 53.773 54.000 0.133 0.000 0.849 341 D CB 1.164 41.998 40.800 0.056 0.000 1.052 341 D HN 0.690 nan 8.370 nan 0.000 0.515 342 L N 2.608 123.992 121.223 0.269 0.000 2.270 342 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 342 L C 1.365 178.264 176.870 0.049 0.000 1.104 342 L CA 0.335 55.200 54.840 0.041 0.000 0.804 342 L CB -0.044 41.927 42.059 -0.147 0.000 0.937 342 L HN 0.443 nan 8.230 nan 0.000 0.450 343 D N -0.035 120.425 120.400 0.100 0.000 2.228 343 D HA -0.269 4.371 4.640 -0.000 0.000 0.203 343 D C 2.066 178.387 176.300 0.035 0.000 0.988 343 D CA 1.096 55.130 54.000 0.058 0.000 0.864 343 D CB -0.022 40.816 40.800 0.064 0.000 0.928 343 D HN 0.250 nan 8.370 nan 0.000 0.469 344 Q N 0.013 119.840 119.800 0.045 0.000 2.224 344 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 344 Q C 2.071 178.093 176.000 0.036 0.000 0.970 344 Q CA 0.739 56.565 55.803 0.038 0.000 0.865 344 Q CB -0.087 28.682 28.738 0.052 0.000 0.922 344 Q HN 0.330 nan 8.270 nan 0.000 0.445 345 L N -0.584 120.664 121.223 0.041 0.000 2.162 345 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 345 L C 0.551 177.438 176.870 0.028 0.000 1.086 345 L CA 0.128 54.994 54.840 0.044 0.000 0.778 345 L CB -0.089 42.005 42.059 0.059 0.000 0.928 345 L HN 0.098 nan 8.230 nan 0.000 0.446 346 I N 1.414 121.992 120.570 0.014 0.000 2.357 346 I HA -0.058 4.112 4.170 -0.000 0.000 0.300 346 I C 1.422 177.529 176.117 -0.016 0.000 1.159 346 I CA -0.003 61.300 61.300 0.006 0.000 1.339 346 I CB 0.478 38.477 38.000 -0.002 0.000 1.458 346 I HN 0.217 nan 8.210 nan 0.000 0.577 347 T N 0.664 115.212 114.554 -0.010 0.000 3.100 347 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 347 T C 0.371 174.869 174.700 -0.336 0.000 1.118 347 T CA 0.517 62.547 62.100 -0.118 0.000 1.058 347 T CB -0.175 68.664 68.868 -0.048 0.000 0.953 347 T HN 0.549 nan 8.240 nan 0.000 0.515 348 H N -0.823 118.237 119.070 -0.017 0.000 3.087 348 H HA 0.599 5.155 4.556 -0.000 0.000 0.348 348 H C -1.689 173.625 175.328 -0.023 0.000 1.092 348 H CA -0.753 55.283 56.048 -0.021 0.000 1.285 348 H CB 2.108 31.852 29.762 -0.029 0.000 1.875 348 H HN 0.015 nan 8.280 nan 0.000 0.512 349 V N 5.317 125.286 119.914 0.091 0.000 2.407 349 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 349 V C -0.559 175.559 176.094 0.040 0.000 1.018 349 V CA -0.421 61.907 62.300 0.045 0.000 0.842 349 V CB 0.987 32.823 31.823 0.021 0.000 0.996 349 V HN 0.508 nan 8.190 nan 0.000 0.426 350 L N 6.327 127.561 121.223 0.017 0.000 2.327 350 L HA 0.680 5.020 4.340 -0.000 0.000 0.258 350 L C -2.553 174.298 176.870 -0.032 0.000 1.024 350 L CA -2.098 52.737 54.840 -0.007 0.000 0.825 350 L CB 3.276 45.322 42.059 -0.022 0.000 1.386 350 L HN 0.358 nan 8.230 nan 0.000 0.417 351 P HA 0.040 nan 4.420 nan 0.000 0.278 351 P C 0.795 178.037 177.300 -0.095 0.000 1.238 351 P CA -0.227 62.829 63.100 -0.073 0.000 0.794 351 P CB 0.854 32.512 31.700 -0.070 0.000 0.955 352 F N 3.245 122.950 119.950 -0.408 0.000 2.082 352 F HA -0.352 4.175 4.527 -0.000 0.000 0.298 352 F C 1.908 177.476 175.800 -0.386 0.000 1.091 352 F CA 1.694 59.367 58.000 -0.545 0.000 1.230 352 F CB -0.125 38.287 39.000 -0.980 0.000 0.983 352 F HN 0.295 nan 8.300 nan 0.000 0.485 353 K N 0.039 120.196 120.400 -0.404 0.000 2.160 353 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 353 K C 1.498 177.919 176.600 -0.299 0.000 1.047 353 K CA 1.384 57.406 56.287 -0.441 0.000 0.930 353 K CB -0.235 32.095 32.500 -0.284 0.000 0.720 353 K HN 0.183 nan 8.250 nan 0.000 0.450 354 K N 1.334 121.616 120.400 -0.196 0.000 2.551 354 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 354 K C 1.638 178.158 176.600 -0.133 0.000 1.027 354 K CA 0.169 56.373 56.287 -0.139 0.000 1.059 354 K CB -0.213 32.230 32.500 -0.096 0.000 0.831 354 K HN 0.306 nan 8.250 nan 0.000 0.508 355 I N 0.429 120.883 120.570 -0.192 0.000 2.181 355 I HA -0.408 3.762 4.170 -0.000 0.000 0.247 355 I C 2.224 178.303 176.117 -0.063 0.000 1.081 355 I CA 1.520 62.701 61.300 -0.198 0.000 1.340 355 I CB -0.084 37.646 38.000 -0.451 0.000 1.036 355 I HN 0.094 nan 8.210 nan 0.000 0.417 356 S N 0.124 115.762 115.700 -0.104 0.000 2.383 356 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 356 S C 2.010 176.645 174.600 0.059 0.000 1.030 356 S CA 1.839 60.044 58.200 0.009 0.000 1.002 356 S CB -0.431 62.759 63.200 -0.016 0.000 0.829 356 S HN 0.590 nan 8.310 nan 0.000 0.467 357 E N -0.079 120.117 120.200 -0.007 0.000 2.072 357 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 357 E C 2.163 178.741 176.600 -0.037 0.000 0.985 357 E CA 0.959 57.342 56.400 -0.029 0.000 0.801 357 E CB -0.605 29.055 29.700 -0.067 0.000 0.750 357 E HN 0.616 nan 8.360 nan 0.000 0.452 358 G N 0.452 109.231 108.800 -0.035 0.000 2.476 358 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 358 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 358 G C 1.150 175.983 174.900 -0.112 0.000 1.164 358 G CA 0.717 45.755 45.100 -0.104 0.000 0.768 358 G HN 0.232 nan 8.290 nan 0.000 0.560 359 F N 0.709 120.629 119.950 -0.051 0.000 2.802 359 F HA 0.208 4.735 4.527 0.000 0.000 0.300 359 F C 2.457 178.267 175.800 0.016 0.000 1.168 359 F CA 0.470 58.483 58.000 0.022 0.000 1.433 359 F CB 0.329 39.393 39.000 0.107 0.000 1.115 359 F HN 0.126 nan 8.300 nan 0.000 0.582 360 E N -0.133 120.132 120.200 0.108 0.000 2.166 360 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 360 E C 2.332 178.930 176.600 -0.004 0.000 0.967 360 E CA 0.422 56.854 56.400 0.054 0.000 0.840 360 E CB -0.042 29.675 29.700 0.027 0.000 0.795 360 E HN 0.362 nan 8.360 nan 0.000 0.470 361 L N 0.619 121.802 121.223 -0.067 0.000 2.005 361 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 361 L C 2.667 179.496 176.870 -0.069 0.000 1.072 361 L CA 0.665 55.439 54.840 -0.111 0.000 0.744 361 L CB -0.543 41.357 42.059 -0.264 0.000 0.895 361 L HN 0.141 nan 8.230 nan 0.000 0.433 362 L N 0.416 121.581 121.223 -0.095 0.000 1.990 362 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 362 L C 2.214 179.073 176.870 -0.018 0.000 1.072 362 L CA 1.886 56.680 54.840 -0.077 0.000 0.755 362 L CB -0.798 41.163 42.059 -0.164 0.000 0.889 362 L HN 0.284 nan 8.230 nan 0.000 0.432 363 N N -0.815 117.891 118.700 0.010 0.000 2.585 363 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 363 N C 1.457 176.990 175.510 0.038 0.000 1.102 363 N CA 1.135 54.214 53.050 0.047 0.000 0.920 363 N CB -0.057 38.481 38.487 0.085 0.000 0.963 363 N HN 0.616 nan 8.380 nan 0.000 0.447 364 S N -1.932 113.780 115.700 0.020 0.000 2.539 364 S HA 0.299 4.769 4.470 -0.000 0.000 0.221 364 S C 1.355 175.965 174.600 0.016 0.000 0.987 364 S CA 0.346 58.556 58.200 0.018 0.000 0.929 364 S CB 0.790 63.996 63.200 0.010 0.000 0.832 364 S HN 0.266 nan 8.310 nan 0.000 0.492 365 G N 1.684 110.493 108.800 0.016 0.000 2.184 365 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 365 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 365 G C 0.529 175.443 174.900 0.023 0.000 0.975 365 G CA 0.451 45.561 45.100 0.017 0.000 0.642 365 G HN 0.575 nan 8.290 nan 0.000 0.536 366 Q N 0.206 120.023 119.800 0.029 0.000 2.415 366 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 366 Q C 0.878 176.952 176.000 0.123 0.000 0.946 366 Q CA 0.857 56.697 55.803 0.061 0.000 0.951 366 Q CB 0.219 28.991 28.738 0.056 0.000 1.026 366 Q HN 0.849 nan 8.270 nan 0.000 0.510 367 S N -1.909 113.843 115.700 0.086 0.000 2.570 367 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 367 S C -0.095 174.545 174.600 0.067 0.000 1.149 367 S CA -0.862 57.415 58.200 0.128 0.000 0.837 367 S CB 1.141 64.430 63.200 0.149 0.000 1.124 367 S HN -0.095 nan 8.310 nan 0.000 0.465 368 I N 0.179 120.791 120.570 0.070 0.000 4.518 368 I HA 0.436 4.606 4.170 -0.000 0.000 0.231 368 I C 0.658 176.796 176.117 0.035 0.000 1.003 368 I CA 0.405 61.733 61.300 0.046 0.000 1.610 368 I CB -0.604 37.424 38.000 0.046 0.000 1.481 368 I HN 0.560 nan 8.210 nan 0.000 0.462 369 R N 1.163 121.688 120.500 0.041 0.000 2.514 369 R HA 0.517 4.857 4.340 -0.000 0.000 0.301 369 R C -1.078 175.246 176.300 0.041 0.000 0.962 369 R CA -0.261 55.855 56.100 0.026 0.000 0.882 369 R CB 1.444 31.760 30.300 0.026 0.000 1.143 369 R HN 0.222 nan 8.270 nan 0.000 0.452 370 T N 1.973 116.533 114.554 0.010 0.000 2.791 370 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 370 T C -0.190 174.511 174.700 0.002 0.000 0.999 370 T CA -0.516 61.596 62.100 0.019 0.000 0.952 370 T CB 1.652 70.487 68.868 -0.055 0.000 0.938 370 T HN 0.111 nan 8.240 nan 0.000 0.444 371 V N 5.348 125.274 119.914 0.020 0.000 2.364 371 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 371 V C 0.152 176.253 176.094 0.013 0.000 1.036 371 V CA -0.764 61.547 62.300 0.018 0.000 0.880 371 V CB 0.858 32.691 31.823 0.016 0.000 0.991 371 V HN 0.758 nan 8.190 nan 0.000 0.460 372 L N 4.521 125.750 121.223 0.009 0.000 2.290 372 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 372 L C 0.557 177.443 176.870 0.027 0.000 1.078 372 L CA 0.276 55.100 54.840 -0.026 0.000 0.815 372 L CB 1.415 43.416 42.059 -0.097 0.000 1.162 372 L HN 0.625 nan 8.230 nan 0.000 0.435 373 T N 2.672 117.224 114.554 -0.003 0.000 2.895 373 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 373 T C -0.378 174.320 174.700 -0.002 0.000 1.014 373 T CA -0.271 61.871 62.100 0.070 0.000 1.037 373 T CB 0.583 69.478 68.868 0.044 0.000 1.006 373 T HN 0.165 nan 8.240 nan 0.000 0.468 374 F N 0.000 119.942 119.950 -0.014 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 58.005 58.000 0.009 0.000 1.383 374 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574