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_A 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 T N -1.109 113.422 114.554 -0.040 0.000 3.037 2 T HA 0.506 4.844 4.350 -0.020 0.000 0.251 2 T C 1.373 176.033 174.700 -0.066 0.000 1.079 2 T CA 1.066 63.123 62.100 -0.071 0.000 1.067 2 T CB 0.172 68.966 68.868 -0.123 0.000 0.948 2 T HN 1.597 nan 8.240 nan 0.000 0.496 3 A N 1.289 124.084 122.820 -0.041 0.000 2.566 3 A HA 0.483 4.791 4.320 -0.020 0.000 0.245 3 A C 1.771 179.337 177.584 -0.030 0.000 1.056 3 A CA 0.387 52.406 52.037 -0.031 0.000 0.757 3 A CB -1.153 17.837 19.000 -0.016 0.000 0.979 3 A HN 1.334 nan 8.150 nan 0.000 0.508 4 G N 1.868 110.649 108.800 -0.030 0.000 2.179 4 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.260 4 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.260 4 G C 0.222 175.104 174.900 -0.030 0.000 0.977 4 G CA 0.713 45.797 45.100 -0.026 0.000 0.641 4 G HN 0.790 nan 8.290 nan 0.000 0.533 5 K N 0.323 120.698 120.400 -0.041 0.000 2.156 5 K HA 0.663 4.971 4.320 -0.020 0.000 0.250 5 K C 0.249 176.817 176.600 -0.053 0.000 0.955 5 K CA -0.942 55.320 56.287 -0.042 0.000 0.855 5 K CB 2.301 34.774 32.500 -0.045 0.000 1.101 5 K HN 0.087 nan 8.250 nan 0.000 0.434 6 V N 3.488 123.378 119.914 -0.040 0.000 2.479 6 V HA 0.097 4.205 4.120 -0.020 0.000 0.281 6 V C 0.644 176.703 176.094 -0.058 0.000 1.031 6 V CA -0.157 62.121 62.300 -0.037 0.000 1.038 6 V CB 0.017 31.831 31.823 -0.014 0.000 0.981 6 V HN 0.509 nan 8.190 nan 0.000 0.478 7 I N 6.222 126.737 120.570 -0.091 0.000 2.365 7 I HA 0.302 4.460 4.170 -0.020 0.000 0.291 7 I C 0.392 176.470 176.117 -0.064 0.000 1.004 7 I CA -0.304 60.908 61.300 -0.146 0.000 1.311 7 I CB 0.861 38.647 38.000 -0.356 0.000 1.401 7 I HN 0.512 nan 8.210 nan 0.000 0.491 8 K N 6.345 126.720 120.400 -0.041 0.000 2.211 8 K HA 0.569 4.877 4.320 -0.020 0.000 0.275 8 K C -0.653 175.965 176.600 0.030 0.000 1.024 8 K CA -0.482 55.812 56.287 0.011 0.000 0.887 8 K CB 1.436 33.946 32.500 0.017 0.000 1.084 8 K HN 0.818 nan 8.250 nan 0.000 0.463 9 C N -0.006 119.333 119.300 0.065 0.000 3.251 9 C HA 0.537 4.985 4.460 -0.020 0.000 0.376 9 C C -1.224 173.820 174.990 0.090 0.000 1.791 9 C CA -1.168 57.908 59.018 0.096 0.000 1.163 9 C CB 0.878 28.720 27.740 0.169 0.000 2.128 9 C HN 0.711 nan 8.230 nan 0.000 0.429 10 K N 0.677 121.134 120.400 0.095 0.000 2.211 10 K HA 0.871 5.179 4.320 -0.020 0.000 0.237 10 K C -0.515 176.121 176.600 0.060 0.000 1.002 10 K CA 0.021 56.372 56.287 0.107 0.000 0.885 10 K CB 2.007 34.602 32.500 0.158 0.000 1.136 10 K HN 1.258 nan 8.250 nan 0.000 0.448 11 A N 0.163 123.052 122.820 0.115 0.000 2.597 11 A HA 0.611 4.919 4.320 -0.020 0.000 0.292 11 A C -1.864 175.871 177.584 0.251 0.000 1.057 11 A CA -0.745 51.348 52.037 0.093 0.000 0.674 11 A CB 1.325 20.281 19.000 -0.072 0.000 1.278 11 A HN 0.634 nan 8.150 nan 0.000 0.416 12 A N 0.874 123.906 122.820 0.354 0.000 2.252 12 A HA 0.629 4.937 4.320 -0.020 0.000 0.309 12 A C -0.360 177.402 177.584 0.296 0.000 1.285 12 A CA -0.297 51.893 52.037 0.255 0.000 0.900 12 A CB -0.043 18.906 19.000 -0.085 0.000 1.157 12 A HN 1.446 nan 8.150 nan 0.000 0.536 13 V N 3.682 123.740 119.914 0.239 0.000 2.667 13 V HA 0.434 4.542 4.120 -0.020 0.000 0.308 13 V C -0.142 175.896 176.094 -0.094 0.000 1.048 13 V CA -0.513 61.792 62.300 0.008 0.000 0.928 13 V CB 1.715 33.364 31.823 -0.290 0.000 1.004 13 V HN 0.762 nan 8.190 nan 0.000 0.444 14 L N 2.622 123.703 121.223 -0.237 0.000 2.287 14 L HA 0.350 4.678 4.340 -0.020 0.000 0.287 14 L C -0.049 176.557 176.870 -0.440 0.000 1.022 14 L CA -0.103 54.559 54.840 -0.296 0.000 0.814 14 L CB 1.610 43.576 42.059 -0.155 0.000 1.217 14 L HN 0.764 nan 8.230 nan 0.000 0.420 15 W N 1.368 122.573 121.300 -0.157 0.000 2.863 15 W HA 0.196 4.842 4.660 -0.024 0.000 0.258 15 W C 0.931 177.239 176.519 -0.352 0.000 1.298 15 W CA 0.027 57.296 57.345 -0.127 0.000 1.451 15 W CB 0.582 29.988 29.460 -0.090 0.000 1.107 15 W HN 0.505 nan 8.180 nan 0.000 0.641 16 E N -0.814 118.959 120.200 -0.712 0.000 2.417 16 E HA 0.039 4.378 4.350 -0.020 0.000 0.280 16 E C -0.891 174.880 176.600 -1.381 0.000 1.112 16 E CA -0.740 54.905 56.400 -1.260 0.000 0.863 16 E CB 0.450 29.893 29.700 -0.427 0.000 1.346 16 E HN -0.025 nan 8.360 nan 0.000 0.443 17 Q N 1.264 120.437 119.800 -1.044 0.000 2.471 17 Q HA 0.293 4.621 4.340 -0.020 0.000 0.223 17 Q C -0.601 175.270 176.000 -0.215 0.000 1.045 17 Q CA -0.252 55.350 55.803 -0.335 0.000 0.956 17 Q CB 0.630 29.418 28.738 0.083 0.000 1.249 17 Q HN 0.543 nan 8.270 nan 0.000 0.549 18 K N -0.708 119.623 120.400 -0.115 0.000 3.016 18 K HA -0.271 4.037 4.320 -0.020 0.000 0.262 18 K C -0.840 175.686 176.600 -0.124 0.000 1.043 18 K CA 1.059 57.294 56.287 -0.087 0.000 0.761 18 K CB -1.305 31.166 32.500 -0.047 0.000 1.230 18 K HN 0.672 nan 8.250 nan 0.000 0.485 19 Q N -0.096 119.589 119.800 -0.191 0.000 2.372 19 Q HA 0.359 4.687 4.340 -0.020 0.000 0.273 19 Q C -2.473 173.378 176.000 -0.249 0.000 1.078 19 Q CA -2.239 53.453 55.803 -0.184 0.000 0.806 19 Q CB 2.526 31.153 28.738 -0.186 0.000 1.332 19 Q HN -0.075 nan 8.270 nan 0.000 0.435 20 P HA 0.091 nan 4.420 nan 0.000 0.274 20 P C -0.674 176.506 177.300 -0.200 0.000 1.237 20 P CA -0.126 62.851 63.100 -0.206 0.000 0.793 20 P CB 0.609 32.259 31.700 -0.083 0.000 0.977 21 F N 0.011 119.865 119.950 -0.159 0.000 2.586 21 F HA 0.122 4.648 4.527 -0.002 0.000 0.335 21 F C 1.629 177.414 175.800 -0.024 0.000 1.210 21 F CA 1.070 58.998 58.000 -0.119 0.000 1.359 21 F CB 0.166 39.039 39.000 -0.212 0.000 1.142 21 F HN 0.183 nan 8.300 nan 0.000 0.606 22 S N 2.010 117.883 115.700 0.288 0.000 2.775 22 S HA 0.432 4.890 4.470 -0.020 0.000 0.277 22 S C -0.702 174.051 174.600 0.256 0.000 1.156 22 S CA -0.683 57.675 58.200 0.264 0.000 1.081 22 S CB 0.048 63.500 63.200 0.420 0.000 1.054 22 S HN 0.440 nan 8.310 nan 0.000 0.482 23 I N 5.090 125.755 120.570 0.159 0.000 2.578 23 I HA 0.168 4.326 4.170 -0.020 0.000 0.286 23 I C 0.579 176.804 176.117 0.179 0.000 1.126 23 I CA 0.325 61.722 61.300 0.161 0.000 1.380 23 I CB 0.152 38.210 38.000 0.097 0.000 1.408 23 I HN 0.528 nan 8.210 nan 0.000 0.532 24 E N 6.175 126.500 120.200 0.209 0.000 2.334 24 E HA 0.459 4.798 4.350 -0.020 0.000 0.256 24 E C -0.586 176.108 176.600 0.156 0.000 0.958 24 E CA -0.859 55.662 56.400 0.202 0.000 0.821 24 E CB 1.545 31.428 29.700 0.305 0.000 1.269 24 E HN 0.361 nan 8.360 nan 0.000 0.413 25 E N 1.273 121.555 120.200 0.137 0.000 2.197 25 E HA 0.427 4.765 4.350 -0.020 0.000 0.281 25 E C -0.086 176.581 176.600 0.112 0.000 0.995 25 E CA -0.381 56.084 56.400 0.108 0.000 0.808 25 E CB 1.346 31.099 29.700 0.088 0.000 1.093 25 E HN 0.407 nan 8.360 nan 0.000 0.394 26 I N -1.275 119.350 120.570 0.093 0.000 3.042 26 I HA 0.559 4.717 4.170 -0.020 0.000 0.310 26 I C -0.817 175.355 176.117 0.093 0.000 1.117 26 I CA -1.118 60.238 61.300 0.094 0.000 1.003 26 I CB 2.260 40.295 38.000 0.058 0.000 1.228 26 I HN 0.025 nan 8.210 nan 0.000 0.443 27 E N 2.517 122.783 120.200 0.110 0.000 2.176 27 E HA 0.563 4.901 4.350 -0.020 0.000 0.267 27 E C -1.262 175.423 176.600 0.142 0.000 0.893 27 E CA -0.632 55.824 56.400 0.093 0.000 0.761 27 E CB 2.361 32.103 29.700 0.069 0.000 1.133 27 E HN 0.458 nan 8.360 nan 0.000 0.409 28 V N 2.863 122.848 119.914 0.119 0.000 2.313 28 V HA 0.525 4.633 4.120 -0.020 0.000 0.278 28 V C 0.203 176.315 176.094 0.029 0.000 1.017 28 V CA -0.918 61.469 62.300 0.146 0.000 0.823 28 V CB 1.048 32.995 31.823 0.207 0.000 1.010 28 V HN 0.867 nan 8.190 nan 0.000 0.443 29 A N 8.031 130.850 122.820 -0.003 0.000 2.507 29 A HA 0.478 4.786 4.320 -0.020 0.000 0.235 29 A C -2.197 175.366 177.584 -0.034 0.000 1.070 29 A CA -0.563 51.460 52.037 -0.024 0.000 0.768 29 A CB -0.252 18.729 19.000 -0.032 0.000 1.011 29 A HN 0.635 nan 8.150 nan 0.000 0.502 30 P HA 0.186 nan 4.420 nan 0.000 0.271 30 P C -2.511 174.773 177.300 -0.027 0.000 1.244 30 P CA -0.909 62.173 63.100 -0.030 0.000 0.793 30 P CB -0.107 31.576 31.700 -0.028 0.000 0.984 31 P HA 0.128 nan 4.420 nan 0.000 0.282 31 P C -0.337 176.952 177.300 -0.019 0.000 1.274 31 P CA 0.162 63.251 63.100 -0.017 0.000 0.770 31 P CB 0.851 32.548 31.700 -0.005 0.000 0.867 32 K N 1.446 121.832 120.400 -0.025 0.000 2.774 32 K HA 0.191 4.499 4.320 -0.020 0.000 0.297 32 K C 0.568 177.157 176.600 -0.020 0.000 1.044 32 K CA -0.272 56.001 56.287 -0.023 0.000 1.011 32 K CB -0.342 32.141 32.500 -0.029 0.000 1.214 32 K HN 0.355 nan 8.250 nan 0.000 0.477 33 T N 2.378 116.920 114.554 -0.020 0.000 2.928 33 T HA 0.026 4.364 4.350 -0.020 0.000 0.305 33 T C 0.050 174.739 174.700 -0.018 0.000 1.035 33 T CA 0.143 62.232 62.100 -0.017 0.000 1.145 33 T CB 0.170 69.028 68.868 -0.017 0.000 0.963 33 T HN 0.431 nan 8.240 nan 0.000 0.545 34 K N 0.348 120.739 120.400 -0.014 0.000 3.020 34 K HA -0.211 4.097 4.320 -0.020 0.000 0.266 34 K C 0.096 176.687 176.600 -0.014 0.000 1.067 34 K CA 0.952 57.231 56.287 -0.013 0.000 0.780 34 K CB -1.160 31.331 32.500 -0.015 0.000 1.220 34 K HN 0.729 nan 8.250 nan 0.000 0.483 35 E N -0.312 119.881 120.200 -0.013 0.000 2.281 35 E HA 0.637 4.975 4.350 -0.020 0.000 0.257 35 E C -0.621 175.979 176.600 0.000 0.000 0.971 35 E CA -1.120 55.274 56.400 -0.010 0.000 0.839 35 E CB 2.147 31.836 29.700 -0.018 0.000 1.238 35 E HN -0.044 nan 8.360 nan 0.000 0.412 36 V N 1.178 121.099 119.914 0.010 0.000 2.777 36 V HA 0.331 4.439 4.120 -0.020 0.000 0.306 36 V C -0.810 175.308 176.094 0.039 0.000 1.112 36 V CA -0.751 61.562 62.300 0.022 0.000 0.917 36 V CB 1.984 33.820 31.823 0.022 0.000 1.018 36 V HN 0.523 nan 8.190 nan 0.000 0.426 37 R N 4.057 124.588 120.500 0.050 0.000 2.368 37 R HA 0.806 5.134 4.340 -0.020 0.000 0.302 37 R C -1.195 175.172 176.300 0.113 0.000 1.002 37 R CA -0.296 55.858 56.100 0.090 0.000 0.929 37 R CB 1.016 31.366 30.300 0.082 0.000 1.073 37 R HN 0.715 nan 8.270 nan 0.000 0.464 38 I N 2.695 123.341 120.570 0.126 0.000 2.730 38 I HA 0.335 4.494 4.170 -0.020 0.000 0.298 38 I C -0.596 175.481 176.117 -0.067 0.000 1.089 38 I CA -1.067 60.263 61.300 0.050 0.000 1.041 38 I CB 2.232 40.235 38.000 0.005 0.000 1.235 38 I HN 0.480 nan 8.210 nan 0.000 0.423 39 K N 5.366 125.635 120.400 -0.219 0.000 2.211 39 K HA 0.438 4.746 4.320 -0.020 0.000 0.275 39 K C -0.897 175.409 176.600 -0.490 0.000 1.024 39 K CA -0.634 55.257 56.287 -0.660 0.000 0.887 39 K CB 0.889 33.108 32.500 -0.469 0.000 1.084 39 K HN 0.415 nan 8.250 nan 0.000 0.463 40 I N 7.430 127.590 120.570 -0.683 0.000 2.322 40 I HA 0.011 4.170 4.170 -0.020 0.000 0.292 40 I C 1.180 177.009 176.117 -0.480 0.000 1.060 40 I CA 0.036 61.003 61.300 -0.555 0.000 1.309 40 I CB 0.502 38.101 38.000 -0.669 0.000 1.415 40 I HN 0.750 nan 8.210 nan 0.000 0.492 41 L N 4.871 126.007 121.223 -0.146 0.000 2.102 41 L HA 0.261 4.589 4.340 -0.020 0.000 0.202 41 L C 0.961 177.956 176.870 0.208 0.000 1.076 41 L CA 0.587 55.442 54.840 0.025 0.000 0.761 41 L CB -0.185 41.878 42.059 0.008 0.000 0.921 41 L HN 0.693 nan 8.230 nan 0.000 0.444 42 A N -0.889 122.031 122.820 0.167 0.000 2.520 42 A HA 0.638 4.946 4.320 -0.020 0.000 0.298 42 A C -0.834 176.860 177.584 0.183 0.000 1.051 42 A CA -0.244 51.907 52.037 0.190 0.000 0.690 42 A CB 1.930 20.989 19.000 0.097 0.000 1.281 42 A HN -0.070 nan 8.150 nan 0.000 0.402 43 T N 0.544 115.235 114.554 0.228 0.000 2.933 43 T HA 0.669 5.007 4.350 -0.020 0.000 0.305 43 T C 0.111 174.941 174.700 0.217 0.000 1.092 43 T CA 0.332 62.581 62.100 0.249 0.000 1.008 43 T CB 1.300 70.424 68.868 0.426 0.000 1.102 43 T HN 1.599 nan 8.240 nan 0.000 0.469 44 G N 2.544 111.441 108.800 0.161 0.000 2.437 44 G HA2 0.658 4.607 3.960 -0.020 0.000 0.319 44 G HA3 0.658 4.607 3.960 -0.020 0.000 0.319 44 G C -0.519 174.468 174.900 0.145 0.000 1.158 44 G CA -0.752 44.411 45.100 0.105 0.000 0.899 44 G HN 0.827 nan 8.290 nan 0.000 0.502 45 I N 1.187 121.786 120.570 0.047 0.000 2.310 45 I HA 0.177 4.336 4.170 -0.020 0.000 0.287 45 I C 0.344 176.394 176.117 -0.111 0.000 1.073 45 I CA -0.446 60.841 61.300 -0.021 0.000 1.216 45 I CB 0.796 38.599 38.000 -0.329 0.000 1.415 45 I HN 0.322 nan 8.210 nan 0.000 0.480 46 C N 5.938 125.195 119.300 -0.071 0.000 2.466 46 C HA 0.289 4.738 4.460 -0.020 0.000 0.379 46 C C 2.144 177.106 174.990 -0.047 0.000 1.251 46 C CA -0.508 58.487 59.018 -0.038 0.000 2.263 46 C CB 1.030 28.782 27.740 0.019 0.000 2.511 46 C HN 0.944 nan 8.230 nan 0.000 0.573 47 R N 2.247 122.698 120.500 -0.082 0.000 2.139 47 R HA -0.093 4.236 4.340 -0.020 0.000 0.243 47 R C 1.899 177.964 176.300 -0.392 0.000 1.145 47 R CA 2.752 58.743 56.100 -0.182 0.000 0.976 47 R CB -1.011 29.202 30.300 -0.145 0.000 0.866 47 R HN 0.922 nan 8.270 nan 0.000 0.449 48 T N 1.003 115.401 114.554 -0.259 0.000 2.759 48 T HA -0.131 4.207 4.350 -0.020 0.000 0.269 48 T C 1.045 175.741 174.700 -0.007 0.000 1.042 48 T CA 1.614 63.575 62.100 -0.232 0.000 1.140 48 T CB -0.360 68.507 68.868 -0.001 0.000 0.864 48 T HN 0.369 nan 8.240 nan 0.000 0.455 49 D N 1.006 121.498 120.400 0.153 0.000 2.149 49 D HA -0.124 4.504 4.640 -0.020 0.000 0.198 49 D C 1.824 178.257 176.300 0.221 0.000 0.990 49 D CA 1.234 55.336 54.000 0.169 0.000 0.839 49 D CB -0.397 40.623 40.800 0.366 0.000 0.948 49 D HN 0.432 nan 8.370 nan 0.000 0.460 50 D N -0.755 119.780 120.400 0.226 0.000 2.269 50 D HA -0.094 4.534 4.640 -0.020 0.000 0.208 50 D C 1.785 178.189 176.300 0.172 0.000 0.963 50 D CA 0.656 54.814 54.000 0.263 0.000 0.864 50 D CB 0.107 41.031 40.800 0.208 0.000 0.936 50 D HN 0.364 nan 8.370 nan 0.000 0.505 51 H N -1.276 117.875 119.070 0.134 0.000 2.387 51 H HA -0.086 4.459 4.556 -0.018 0.000 0.299 51 H C 2.109 177.485 175.328 0.081 0.000 1.090 51 H CA 0.926 57.034 56.048 0.099 0.000 1.332 51 H CB 0.290 30.109 29.762 0.094 0.000 1.386 51 H HN 0.062 nan 8.280 nan 0.000 0.516 52 V N 0.975 120.989 119.914 0.167 0.000 2.343 52 V HA -0.249 3.860 4.120 -0.020 0.000 0.247 52 V C 2.319 178.482 176.094 0.114 0.000 1.051 52 V CA 1.698 64.051 62.300 0.089 0.000 1.036 52 V CB -0.410 31.356 31.823 -0.094 0.000 0.654 52 V HN 0.391 nan 8.190 nan 0.000 0.451 53 I N -0.484 120.116 120.570 0.050 0.000 2.179 53 I HA -0.189 3.969 4.170 -0.020 0.000 0.242 53 I C 2.555 178.693 176.117 0.035 0.000 1.088 53 I CA 1.340 62.626 61.300 -0.024 0.000 1.357 53 I CB -0.470 37.470 38.000 -0.100 0.000 1.051 53 I HN 0.197 nan 8.210 nan 0.000 0.409 54 K N 0.689 121.143 120.400 0.090 0.000 2.280 54 K HA -0.061 4.247 4.320 -0.020 0.000 0.202 54 K C 1.528 178.182 176.600 0.089 0.000 1.047 54 K CA 1.161 57.505 56.287 0.095 0.000 0.942 54 K CB -0.387 32.196 32.500 0.139 0.000 0.739 54 K HN 0.579 nan 8.250 nan 0.000 0.457 55 G N 0.809 109.676 108.800 0.111 0.000 2.176 55 G HA2 -0.284 3.665 3.960 -0.020 0.000 0.232 55 G HA3 -0.284 3.665 3.960 -0.020 0.000 0.232 55 G C 0.911 175.863 174.900 0.086 0.000 0.986 55 G CA 0.884 46.049 45.100 0.109 0.000 0.643 55 G HN 0.383 nan 8.290 nan 0.000 0.522 56 T N -2.142 112.462 114.554 0.083 0.000 3.113 56 T HA 0.536 4.874 4.350 -0.020 0.000 0.256 56 T C 0.970 175.677 174.700 0.012 0.000 1.131 56 T CA 1.181 63.297 62.100 0.028 0.000 1.074 56 T CB 0.233 69.089 68.868 -0.019 0.000 0.944 56 T HN 0.761 nan 8.240 nan 0.000 0.516 57 M N 1.678 121.328 119.600 0.082 0.000 2.456 57 M HA 0.626 5.095 4.480 -0.020 0.000 0.324 57 M C -0.854 175.489 176.300 0.072 0.000 1.124 57 M CA -1.082 54.276 55.300 0.096 0.000 0.959 57 M CB 2.367 35.096 32.600 0.214 0.000 1.692 57 M HN -0.054 nan 8.290 nan 0.000 0.444 58 V N 4.118 124.057 119.914 0.042 0.000 2.530 58 V HA 0.691 4.800 4.120 -0.020 0.000 0.282 58 V C -0.707 175.374 176.094 -0.022 0.000 1.048 58 V CA 0.586 62.885 62.300 -0.001 0.000 0.997 58 V CB 1.109 32.920 31.823 -0.020 0.000 0.987 58 V HN 0.946 nan 8.190 nan 0.000 0.477 59 S N 5.092 120.714 115.700 -0.130 0.000 2.558 59 S HA 0.469 4.927 4.470 -0.020 0.000 0.277 59 S C -1.018 173.286 174.600 -0.495 0.000 1.143 59 S CA -0.888 57.160 58.200 -0.254 0.000 0.865 59 S CB 1.448 64.499 63.200 -0.249 0.000 1.102 59 S HN 0.860 nan 8.310 nan 0.000 0.454 60 K N 1.503 121.603 120.400 -0.499 0.000 2.090 60 K HA 0.590 4.898 4.320 -0.020 0.000 0.250 60 K C -1.127 175.121 176.600 -0.587 0.000 1.004 60 K CA -0.215 55.750 56.287 -0.535 0.000 0.919 60 K CB 0.628 32.628 32.500 -0.833 0.000 1.045 60 K HN 0.459 nan 8.250 nan 0.000 0.471 61 F N 1.437 121.440 119.950 0.087 0.000 2.551 61 F HA 0.350 4.864 4.527 -0.022 0.000 0.316 61 F C -1.758 174.183 175.800 0.235 0.000 1.089 61 F CA -2.020 56.067 58.000 0.146 0.000 0.915 61 F CB 1.824 40.863 39.000 0.066 0.000 1.186 61 F HN 0.416 nan 8.300 nan 0.000 0.456 62 P HA 0.388 nan 4.420 nan 0.000 0.277 62 P C -1.384 176.032 177.300 0.194 0.000 1.271 62 P CA -0.367 62.840 63.100 0.178 0.000 0.795 62 P CB 2.472 33.942 31.700 -0.383 0.000 1.101 63 V N 0.105 120.081 119.914 0.102 0.000 3.147 63 V HA 0.409 4.517 4.120 -0.020 0.000 0.299 63 V C -1.255 174.855 176.094 0.025 0.000 1.302 63 V CA -0.873 61.480 62.300 0.088 0.000 1.015 63 V CB 2.174 34.025 31.823 0.046 0.000 1.086 63 V HN 0.337 nan 8.190 nan 0.000 0.437 64 I N 6.180 126.766 120.570 0.025 0.000 2.359 64 I HA 0.452 4.611 4.170 -0.020 0.000 0.284 64 I C 0.504 176.652 176.117 0.050 0.000 1.018 64 I CA -0.594 60.706 61.300 0.000 0.000 1.173 64 I CB 1.519 39.372 38.000 -0.246 0.000 1.326 64 I HN 0.641 nan 8.210 nan 0.000 0.462 65 V N 3.658 123.587 119.914 0.026 0.000 4.089 65 V HA 0.883 4.992 4.120 -0.020 0.000 0.267 65 V C 0.707 176.574 176.094 -0.378 0.000 0.997 65 V CA 0.080 62.241 62.300 -0.232 0.000 0.788 65 V CB 0.051 31.600 31.823 -0.457 0.000 1.175 65 V HN 0.990 nan 8.190 nan 0.000 0.383 66 G N 0.122 108.483 108.800 -0.732 0.000 2.767 66 G HA2 0.037 3.985 3.960 -0.020 0.000 0.686 66 G HA3 0.037 3.985 3.960 -0.020 0.000 0.686 66 G C -0.187 174.583 174.900 -0.217 0.000 1.213 66 G CA 0.415 44.744 45.100 -1.285 0.000 0.803 66 G HN 2.456 nan 8.290 nan 0.000 0.603 67 H N -0.423 118.560 119.070 -0.145 0.000 3.861 67 H HA 0.242 4.789 4.556 -0.015 0.000 0.266 67 H C 0.231 175.604 175.328 0.074 0.000 1.134 67 H CA 0.425 56.481 56.048 0.013 0.000 1.195 67 H CB 0.550 30.298 29.762 -0.024 0.000 1.552 67 H HN 0.626 nan 8.280 nan 0.000 0.840 68 E N 1.685 121.729 120.200 -0.259 0.000 2.055 68 E HA 0.634 4.972 4.350 -0.020 0.000 0.274 68 E C -0.971 175.653 176.600 0.040 0.000 0.949 68 E CA -0.452 55.920 56.400 -0.047 0.000 0.775 68 E CB 0.857 30.475 29.700 -0.136 0.000 1.097 68 E HN 0.508 nan 8.360 nan 0.000 0.404 69 A N 3.160 126.029 122.820 0.082 0.000 2.586 69 A HA 0.628 4.936 4.320 -0.020 0.000 0.290 69 A C -0.976 176.645 177.584 0.062 0.000 1.086 69 A CA -0.758 51.327 52.037 0.081 0.000 0.665 69 A CB 1.995 21.046 19.000 0.085 0.000 1.279 69 A HN 0.429 nan 8.150 nan 0.000 0.423 70 T N -0.189 114.391 114.554 0.044 0.000 2.893 70 T HA 0.831 5.169 4.350 -0.020 0.000 0.291 70 T C 0.126 174.823 174.700 -0.004 0.000 1.028 70 T CA 0.067 62.181 62.100 0.023 0.000 0.995 70 T CB 1.884 70.762 68.868 0.016 0.000 1.051 70 T HN 1.808 nan 8.240 nan 0.000 0.470 71 G N 0.830 109.619 108.800 -0.018 0.000 2.663 71 G HA2 0.676 4.624 3.960 -0.020 0.000 0.299 71 G HA3 0.676 4.624 3.960 -0.020 0.000 0.299 71 G C -2.001 172.875 174.900 -0.039 0.000 1.372 71 G CA -0.638 44.427 45.100 -0.058 0.000 0.781 71 G HN 0.630 nan 8.290 nan 0.000 0.491 72 I N 0.788 121.324 120.570 -0.056 0.000 2.545 72 I HA 0.316 4.474 4.170 -0.020 0.000 0.292 72 I C 0.051 176.166 176.117 -0.004 0.000 1.040 72 I CA -0.768 60.519 61.300 -0.022 0.000 1.068 72 I CB 1.875 39.864 38.000 -0.018 0.000 1.251 72 I HN 0.156 nan 8.210 nan 0.000 0.424 73 V N 6.096 126.020 119.914 0.016 0.000 2.450 73 V HA -0.002 4.106 4.120 -0.020 0.000 0.281 73 V C 1.437 177.562 176.094 0.052 0.000 1.019 73 V CA 0.255 62.575 62.300 0.033 0.000 1.062 73 V CB 0.585 32.423 31.823 0.026 0.000 0.979 73 V HN 0.821 nan 8.190 nan 0.000 0.477 74 E N 3.904 124.157 120.200 0.089 0.000 2.024 74 E HA -0.027 4.311 4.350 -0.020 0.000 0.190 74 E C 0.748 177.382 176.600 0.057 0.000 0.974 74 E CA 1.233 57.700 56.400 0.111 0.000 0.810 74 E CB 0.537 30.371 29.700 0.224 0.000 0.775 74 E HN 0.782 nan 8.360 nan 0.000 0.453 75 S N 0.446 116.175 115.700 0.047 0.000 2.540 75 S HA 0.557 5.015 4.470 -0.020 0.000 0.275 75 S C -0.067 174.545 174.600 0.020 0.000 1.123 75 S CA -1.021 57.193 58.200 0.023 0.000 0.907 75 S CB 1.385 64.588 63.200 0.005 0.000 1.081 75 S HN 0.317 nan 8.310 nan 0.000 0.476 76 I N 0.218 120.796 120.570 0.013 0.000 2.437 76 I HA 0.880 5.038 4.170 -0.020 0.000 0.298 76 I C 0.549 176.668 176.117 0.003 0.000 0.984 76 I CA -0.858 60.447 61.300 0.009 0.000 1.214 76 I CB 1.079 39.084 38.000 0.008 0.000 1.365 76 I HN 0.805 nan 8.210 nan 0.000 0.469 77 G N 3.457 112.257 108.800 -0.000 0.000 2.588 77 G HA2 0.105 4.053 3.960 -0.020 0.000 0.278 77 G HA3 0.105 4.053 3.960 -0.020 0.000 0.278 77 G C -0.417 174.480 174.900 -0.005 0.000 1.307 77 G CA -0.502 44.595 45.100 -0.005 0.000 1.016 77 G HN 0.819 nan 8.290 nan 0.000 0.503 78 E N -0.122 120.073 120.200 -0.008 0.000 2.366 78 E HA 0.306 4.644 4.350 -0.020 0.000 0.266 78 E C 1.225 177.821 176.600 -0.007 0.000 1.015 78 E CA 1.141 57.537 56.400 -0.007 0.000 0.906 78 E CB 0.542 30.237 29.700 -0.008 0.000 0.979 78 E HN 1.042 nan 8.360 nan 0.000 0.443 79 G N 3.158 111.955 108.800 -0.005 0.000 2.217 79 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.246 79 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.246 79 G C 0.359 175.256 174.900 -0.004 0.000 0.990 79 G CA 0.135 45.232 45.100 -0.005 0.000 0.627 79 G HN 0.522 nan 8.290 nan 0.000 0.522 80 V N 1.812 121.724 119.914 -0.003 0.000 2.763 80 V HA 0.427 4.535 4.120 -0.020 0.000 0.306 80 V C 1.610 177.705 176.094 0.000 0.000 1.059 80 V CA 1.711 64.010 62.300 -0.001 0.000 1.138 80 V CB 1.287 33.110 31.823 0.001 0.000 0.940 80 V HN 0.908 nan 8.190 nan 0.000 0.489 81 T N -2.159 112.395 114.554 0.001 0.000 3.046 81 T HA -0.016 4.322 4.350 -0.020 0.000 0.270 81 T C 1.311 176.014 174.700 0.004 0.000 0.920 81 T CA 0.425 62.527 62.100 0.002 0.000 0.874 81 T CB 0.143 69.011 68.868 0.001 0.000 1.214 81 T HN 0.715 nan 8.240 nan 0.000 0.536 82 T N 1.196 115.753 114.554 0.005 0.000 3.009 82 T HA 0.350 4.688 4.350 -0.020 0.000 0.258 82 T C 0.792 175.497 174.700 0.010 0.000 1.063 82 T CA 0.695 62.800 62.100 0.007 0.000 1.139 82 T CB -0.467 68.405 68.868 0.007 0.000 0.890 82 T HN 0.656 nan 8.240 nan 0.000 0.471 83 V N -0.531 119.389 119.914 0.010 0.000 3.040 83 V HA 0.848 4.956 4.120 -0.020 0.000 0.312 83 V C -1.226 174.875 176.094 0.012 0.000 1.115 83 V CA -1.546 60.762 62.300 0.012 0.000 0.998 83 V CB 2.310 34.141 31.823 0.014 0.000 1.042 83 V HN 0.640 nan 8.190 nan 0.000 0.433 84 K N 1.220 121.628 120.400 0.013 0.000 2.444 84 K HA 0.775 5.083 4.320 -0.020 0.000 0.252 84 K C -3.233 173.377 176.600 0.016 0.000 0.993 84 K CA -2.174 54.121 56.287 0.013 0.000 0.847 84 K CB 2.015 34.522 32.500 0.011 0.000 1.340 84 K HN 0.428 nan 8.250 nan 0.000 0.446 85 P HA 0.017 nan 4.420 nan 0.000 0.264 85 P C 0.447 177.759 177.300 0.020 0.000 1.193 85 P CA 1.371 64.484 63.100 0.022 0.000 0.763 85 P CB 0.663 32.375 31.700 0.020 0.000 0.810 86 G N 2.148 110.962 108.800 0.023 0.000 2.254 86 G HA2 -0.190 3.758 3.960 -0.020 0.000 0.225 86 G HA3 -0.190 3.758 3.960 -0.020 0.000 0.225 86 G C 0.058 174.968 174.900 0.016 0.000 1.003 86 G CA -0.369 44.742 45.100 0.019 0.000 0.622 86 G HN 0.499 nan 8.290 nan 0.000 0.507 87 D N 1.343 121.753 120.400 0.016 0.000 2.425 87 D HA 0.378 5.007 4.640 -0.020 0.000 0.247 87 D C 0.600 176.909 176.300 0.014 0.000 1.147 87 D CA 0.292 54.302 54.000 0.016 0.000 0.879 87 D CB 1.020 41.830 40.800 0.016 0.000 1.179 87 D HN 0.457 nan 8.370 nan 0.000 0.456 88 K N 1.884 122.293 120.400 0.015 0.000 2.276 88 K HA 0.390 4.698 4.320 -0.020 0.000 0.283 88 K C -0.434 176.176 176.600 0.018 0.000 1.044 88 K CA -0.541 55.754 56.287 0.014 0.000 0.944 88 K CB 0.560 33.070 32.500 0.016 0.000 1.012 88 K HN 0.292 nan 8.250 nan 0.000 0.472 89 V N 1.127 121.051 119.914 0.016 0.000 3.182 89 V HA 0.639 4.747 4.120 -0.020 0.000 0.308 89 V C -0.892 175.218 176.094 0.026 0.000 1.240 89 V CA -1.106 61.207 62.300 0.023 0.000 1.063 89 V CB 1.687 33.522 31.823 0.021 0.000 1.076 89 V HN 0.710 nan 8.190 nan 0.000 0.446 90 I N 2.553 123.145 120.570 0.038 0.000 2.478 90 I HA 0.479 4.638 4.170 -0.020 0.000 0.287 90 I C -2.661 173.483 176.117 0.045 0.000 1.042 90 I CA -1.984 59.347 61.300 0.050 0.000 1.067 90 I CB 2.996 41.041 38.000 0.076 0.000 1.233 90 I HN 0.574 nan 8.210 nan 0.000 0.431 91 P HA 0.185 nan 4.420 nan 0.000 0.271 91 P C -1.097 176.216 177.300 0.022 0.000 1.216 91 P CA -0.137 62.988 63.100 0.041 0.000 0.776 91 P CB 0.909 32.646 31.700 0.062 0.000 0.881 92 L N 4.598 125.799 121.223 -0.036 0.000 2.262 92 L HA 0.332 4.660 4.340 -0.020 0.000 0.288 92 L C 1.735 178.487 176.870 -0.197 0.000 1.035 92 L CA -0.755 53.977 54.840 -0.180 0.000 0.820 92 L CB 0.383 42.326 42.059 -0.194 0.000 1.204 92 L HN 0.380 nan 8.230 nan 0.000 0.424 93 F N 2.262 122.075 119.950 -0.228 0.000 2.365 93 F HA 0.070 4.585 4.527 -0.021 0.000 0.300 93 F C 0.451 176.090 175.800 -0.268 0.000 1.090 93 F CA 0.118 57.977 58.000 -0.234 0.000 1.408 93 F CB 0.012 38.861 39.000 -0.252 0.000 1.060 93 F HN 0.301 nan 8.300 nan 0.000 0.534 94 L N 3.135 123.807 121.223 -0.919 0.000 2.294 94 L HA 0.612 4.940 4.340 -0.020 0.000 0.283 94 L C -2.740 173.900 176.870 -0.383 0.000 1.015 94 L CA -2.437 52.030 54.840 -0.622 0.000 0.831 94 L CB 0.901 42.462 42.059 -0.830 0.000 1.217 94 L HN -0.220 nan 8.230 nan 0.000 0.420 95 P HA 0.256 nan 4.420 nan 0.000 0.279 95 P C -1.681 175.566 177.300 -0.088 0.000 1.282 95 P CA -0.489 62.536 63.100 -0.126 0.000 0.788 95 P CB 0.441 32.088 31.700 -0.089 0.000 1.139 96 Q N -0.008 119.758 119.800 -0.056 0.000 3.761 96 Q HA 0.188 4.516 4.340 -0.020 0.000 0.206 96 Q C 0.433 176.418 176.000 -0.025 0.000 0.900 96 Q CA -0.304 55.480 55.803 -0.032 0.000 0.737 96 Q CB -0.343 28.386 28.738 -0.016 0.000 1.454 96 Q HN 0.650 nan 8.270 nan 0.000 0.448 97 C N 1.635 120.919 119.300 -0.028 0.000 2.419 97 C HA 0.123 4.571 4.460 -0.020 0.000 0.281 97 C C 1.231 176.211 174.990 -0.016 0.000 1.336 97 C CA 0.803 59.807 59.018 -0.023 0.000 1.770 97 C CB -0.654 27.071 27.740 -0.026 0.000 1.929 97 C HN 1.063 nan 8.230 nan 0.000 0.509 98 R N 0.098 120.590 120.500 -0.014 0.000 3.954 98 R HA -0.186 4.143 4.340 -0.020 0.000 0.422 98 R C 0.525 176.820 176.300 -0.009 0.000 1.091 98 R CA 1.577 57.671 56.100 -0.009 0.000 1.168 98 R CB -2.084 28.213 30.300 -0.006 0.000 1.752 98 R HN 0.780 nan 8.270 nan 0.000 0.547 99 E N -0.565 119.628 120.200 -0.012 0.000 2.641 99 E HA 0.075 4.413 4.350 -0.020 0.000 0.224 99 E C 0.539 177.132 176.600 -0.012 0.000 0.951 99 E CA 0.356 56.749 56.400 -0.011 0.000 1.102 99 E CB 0.732 30.425 29.700 -0.012 0.000 1.091 99 E HN 0.480 nan 8.360 nan 0.000 0.507 100 C N -0.265 119.026 119.300 -0.014 0.000 2.345 100 C HA 0.396 4.844 4.460 -0.020 0.000 0.369 100 C C 1.767 176.750 174.990 -0.012 0.000 1.273 100 C CA -0.840 58.169 59.018 -0.014 0.000 2.310 100 C CB 0.931 28.660 27.740 -0.018 0.000 2.219 100 C HN 0.114 nan 8.230 nan 0.000 0.587 101 N N 0.965 119.658 118.700 -0.012 0.000 2.036 101 N HA -0.137 4.591 4.740 -0.020 0.000 0.195 101 N C 2.053 177.557 175.510 -0.009 0.000 1.037 101 N CA 2.341 55.386 53.050 -0.010 0.000 0.855 101 N CB -1.029 37.452 38.487 -0.010 0.000 1.033 101 N HN 0.917 nan 8.380 nan 0.000 0.423 102 A N 0.803 123.616 122.820 -0.011 0.000 1.873 102 A HA -0.204 4.104 4.320 -0.020 0.000 0.218 102 A C 2.741 180.321 177.584 -0.008 0.000 1.193 102 A CA 1.752 53.783 52.037 -0.009 0.000 0.629 102 A CB -1.244 17.749 19.000 -0.012 0.000 0.826 102 A HN 0.489 nan 8.150 nan 0.000 0.447 103 C N -1.246 118.048 119.300 -0.010 0.000 2.411 103 C HA -0.080 4.369 4.460 -0.020 0.000 0.279 103 C C 2.852 177.839 174.990 -0.005 0.000 1.288 103 C CA 1.256 60.269 59.018 -0.008 0.000 1.764 103 C CB -1.351 26.383 27.740 -0.011 0.000 1.974 103 C HN 0.577 nan 8.230 nan 0.000 0.498 104 R N 0.016 120.512 120.500 -0.006 0.000 2.210 104 R HA 0.038 4.366 4.340 -0.020 0.000 0.203 104 R C 0.683 176.982 176.300 -0.003 0.000 1.010 104 R CA 0.101 56.199 56.100 -0.004 0.000 1.008 104 R CB -0.186 30.111 30.300 -0.005 0.000 0.923 104 R HN 0.439 nan 8.270 nan 0.000 0.469 105 N N 1.839 120.537 118.700 -0.003 0.000 2.458 105 N HA 0.029 4.757 4.740 -0.020 0.000 0.270 105 N C -1.761 173.748 175.510 -0.001 0.000 1.102 105 N CA -1.839 51.210 53.050 -0.002 0.000 0.967 105 N CB 1.474 39.959 38.487 -0.003 0.000 1.078 105 N HN -0.113 nan 8.380 nan 0.000 0.471 106 P HA -0.098 nan 4.420 nan 0.000 0.219 106 P C -0.072 177.228 177.300 -0.001 0.000 1.146 106 P CA 1.214 64.314 63.100 0.000 0.000 0.808 106 P CB 0.444 32.144 31.700 0.000 0.000 0.779 107 D N -0.385 120.014 120.400 -0.001 0.000 2.340 107 D HA 0.127 4.755 4.640 -0.020 0.000 0.220 107 D C 1.277 177.577 176.300 -0.001 0.000 1.039 107 D CA 0.377 54.377 54.000 -0.001 0.000 0.866 107 D CB 0.229 41.030 40.800 0.000 0.000 0.913 107 D HN 0.181 nan 8.370 nan 0.000 0.523 108 G N 0.877 109.676 108.800 -0.001 0.000 2.454 108 G HA2 0.350 4.299 3.960 -0.020 0.000 0.329 108 G HA3 0.350 4.299 3.960 -0.020 0.000 0.329 108 G C 0.563 175.464 174.900 0.002 0.000 1.177 108 G CA -0.486 44.613 45.100 -0.001 0.000 0.951 108 G HN 0.058 nan 8.290 nan 0.000 0.485 109 N N -0.354 118.349 118.700 0.005 0.000 1.893 109 N HA -0.024 4.704 4.740 -0.020 0.000 0.232 109 N C -0.003 175.509 175.510 0.004 0.000 1.392 109 N CA -0.252 52.805 53.050 0.012 0.000 0.801 109 N CB 0.029 38.534 38.487 0.030 0.000 1.084 109 N HN 0.365 nan 8.380 nan 0.000 0.479 110 L N 3.201 124.423 121.223 -0.001 0.000 2.404 110 L HA 0.330 4.658 4.340 -0.020 0.000 0.277 110 L C 0.341 177.197 176.870 -0.024 0.000 1.184 110 L CA -0.572 54.261 54.840 -0.013 0.000 1.013 110 L CB -0.662 41.391 42.059 -0.009 0.000 1.318 110 L HN 0.344 nan 8.230 nan 0.000 0.435 111 C N 4.097 123.377 119.300 -0.034 0.000 2.702 111 C HA -0.007 4.441 4.460 -0.020 0.000 0.411 111 C C 2.241 177.208 174.990 -0.038 0.000 1.286 111 C CA -0.105 58.891 59.018 -0.036 0.000 1.979 111 C CB -0.240 27.473 27.740 -0.045 0.000 2.728 111 C HN 0.964 nan 8.230 nan 0.000 0.652 112 I N 2.944 123.494 120.570 -0.033 0.000 2.423 112 I HA -0.149 4.009 4.170 -0.020 0.000 0.254 112 I C 2.463 178.555 176.117 -0.041 0.000 1.151 112 I CA 1.578 62.858 61.300 -0.033 0.000 1.421 112 I CB -0.233 37.750 38.000 -0.029 0.000 1.079 112 I HN 0.787 nan 8.210 nan 0.000 0.431 113 R N 0.391 120.864 120.500 -0.046 0.000 2.276 113 R HA 0.067 4.395 4.340 -0.020 0.000 0.203 113 R C 0.738 177.001 176.300 -0.062 0.000 1.017 113 R CA 0.055 56.123 56.100 -0.053 0.000 1.010 113 R CB -0.169 30.099 30.300 -0.054 0.000 0.900 113 R HN 0.279 nan 8.270 nan 0.000 0.469 114 S N 1.652 117.314 115.700 -0.062 0.000 2.558 114 S HA -0.091 4.367 4.470 -0.020 0.000 0.293 114 S C 0.156 174.715 174.600 -0.069 0.000 1.292 114 S CA 0.060 58.220 58.200 -0.067 0.000 1.063 114 S CB 0.537 63.703 63.200 -0.056 0.000 0.831 114 S HN 0.134 nan 8.310 nan 0.000 0.499 115 D N 2.755 123.104 120.400 -0.085 0.000 2.558 115 D HA 0.203 4.831 4.640 -0.020 0.000 0.221 115 D C 0.087 176.323 176.300 -0.106 0.000 1.143 115 D CA -0.120 53.819 54.000 -0.101 0.000 1.010 115 D CB -0.177 40.546 40.800 -0.129 0.000 1.068 115 D HN 0.494 nan 8.370 nan 0.000 0.511 119 G N 1.987 110.738 108.800 -0.081 0.000 2.171 119 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.238 119 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.238 119 G C 0.606 175.447 174.900 -0.099 0.000 1.039 119 G CA 0.608 45.658 45.100 -0.083 0.000 0.759 119 G HN 0.538 nan 8.290 nan 0.000 0.501 120 R N 0.036 120.482 120.500 -0.091 0.000 2.073 120 R HA 0.300 4.628 4.340 -0.020 0.000 0.229 120 R C 2.218 178.471 176.300 -0.079 0.000 1.120 120 R CA 1.283 57.330 56.100 -0.089 0.000 0.967 120 R CB -0.204 30.053 30.300 -0.071 0.000 0.862 120 R HN 1.489 nan 8.270 nan 0.000 0.436 121 G N 0.789 109.566 108.800 -0.037 0.000 2.295 121 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.287 121 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.287 121 G C -0.031 174.925 174.900 0.095 0.000 1.055 121 G CA 0.471 45.615 45.100 0.073 0.000 0.922 121 G HN 0.345 nan 8.290 nan 0.000 0.503 122 V N -3.908 115.966 119.914 -0.067 0.000 3.156 122 V HA 0.893 5.001 4.120 -0.020 0.000 0.310 122 V C 0.734 176.625 176.094 -0.338 0.000 1.234 122 V CA -1.594 60.578 62.300 -0.213 0.000 1.065 122 V CB 1.758 33.523 31.823 -0.097 0.000 1.088 122 V HN 0.234 nan 8.190 nan 0.000 0.451 123 L N 0.064 121.064 121.223 -0.371 0.000 2.635 123 L HA 0.652 4.980 4.340 -0.020 0.000 0.250 123 L C 2.190 178.969 176.870 -0.152 0.000 1.117 123 L CA -0.219 54.458 54.840 -0.270 0.000 0.834 123 L CB 1.084 42.983 42.059 -0.267 0.000 1.544 123 L HN 0.926 nan 8.230 nan 0.000 0.511 124 A N 0.552 123.305 122.820 -0.111 0.000 1.892 124 A HA -0.230 4.078 4.320 -0.020 0.000 0.218 124 A C 1.555 179.098 177.584 -0.069 0.000 1.188 124 A CA 2.064 54.054 52.037 -0.078 0.000 0.631 124 A CB -0.760 18.203 19.000 -0.062 0.000 0.822 124 A HN 0.914 nan 8.150 nan 0.000 0.447 125 D N -1.550 118.807 120.400 -0.070 0.000 2.371 125 D HA 0.215 4.843 4.640 -0.020 0.000 0.234 125 D C 1.158 177.426 176.300 -0.054 0.000 1.049 125 D CA 1.100 55.068 54.000 -0.055 0.000 0.907 125 D CB -0.780 39.991 40.800 -0.049 0.000 0.891 125 D HN 0.934 nan 8.370 nan 0.000 0.531 126 G N -0.176 108.583 108.800 -0.068 0.000 2.179 126 G HA2 -0.262 3.687 3.960 -0.020 0.000 0.260 126 G HA3 -0.262 3.687 3.960 -0.020 0.000 0.260 126 G C 0.449 175.319 174.900 -0.051 0.000 0.977 126 G CA 0.708 45.775 45.100 -0.056 0.000 0.641 126 G HN 0.803 nan 8.290 nan 0.000 0.533 127 T N -1.250 113.261 114.554 -0.071 0.000 2.949 127 T HA 0.766 5.104 4.350 -0.020 0.000 0.287 127 T C 0.436 175.082 174.700 -0.091 0.000 1.034 127 T CA 0.353 62.421 62.100 -0.053 0.000 1.018 127 T CB 1.999 70.844 68.868 -0.037 0.000 1.135 127 T HN 1.060 nan 8.240 nan 0.000 0.532 128 T N -0.738 113.808 114.554 -0.014 0.000 2.862 128 T HA 0.570 4.908 4.350 -0.020 0.000 0.276 128 T C 0.572 175.292 174.700 0.034 0.000 0.974 128 T CA -1.052 61.093 62.100 0.075 0.000 0.966 128 T CB 1.084 70.024 68.868 0.120 0.000 1.072 128 T HN 0.564 nan 8.240 nan 0.000 0.538 129 R N -0.984 119.506 120.500 -0.018 0.000 2.544 129 R HA 0.269 4.597 4.340 -0.020 0.000 0.303 129 R C -0.832 175.298 176.300 -0.284 0.000 0.939 129 R CA -0.061 55.898 56.100 -0.236 0.000 1.102 129 R CB 0.249 30.331 30.300 -0.364 0.000 1.440 129 R HN 0.548 nan 8.270 nan 0.000 0.532 130 F N 0.880 120.833 119.950 0.006 0.000 2.425 130 F HA 0.533 5.051 4.527 -0.014 0.000 0.331 130 F C 0.579 176.368 175.800 -0.018 0.000 1.085 130 F CA -0.539 57.436 58.000 -0.042 0.000 1.028 130 F CB 1.648 40.580 39.000 -0.114 0.000 1.177 130 F HN -0.348 nan 8.300 nan 0.000 0.487 131 T N 1.077 115.754 114.554 0.205 0.000 2.916 131 T HA 0.532 4.870 4.350 -0.020 0.000 0.305 131 T C -1.700 173.079 174.700 0.132 0.000 1.119 131 T CA -0.739 61.438 62.100 0.128 0.000 1.008 131 T CB 1.719 70.643 68.868 0.094 0.000 1.129 131 T HN 0.861 nan 8.240 nan 0.000 0.480 132 C N 4.106 123.494 119.300 0.147 0.000 2.832 132 C HA 0.582 5.031 4.460 -0.020 0.000 0.383 132 C C -0.905 174.237 174.990 0.253 0.000 1.046 132 C CA -0.763 58.377 59.018 0.203 0.000 1.242 132 C CB -0.146 27.739 27.740 0.241 0.000 1.693 132 C HN 0.924 nan 8.230 nan 0.000 0.497 133 K N 4.406 124.915 120.400 0.181 0.000 3.096 133 K HA -0.182 4.127 4.320 -0.020 0.000 0.266 133 K C 1.138 177.805 176.600 0.112 0.000 1.043 133 K CA 1.591 57.954 56.287 0.126 0.000 0.758 133 K CB -1.898 30.666 32.500 0.106 0.000 1.260 133 K HN 2.305 nan 8.250 nan 0.000 0.481 134 G N -0.432 108.427 108.800 0.099 0.000 2.990 134 G HA2 -0.414 3.534 3.960 -0.020 0.000 0.225 134 G HA3 -0.414 3.534 3.960 -0.020 0.000 0.225 134 G C 0.128 175.082 174.900 0.090 0.000 1.304 134 G CA 0.663 45.810 45.100 0.080 0.000 0.816 134 G HN 0.381 nan 8.290 nan 0.000 0.528 135 K N 3.033 123.505 120.400 0.121 0.000 2.436 135 K HA 0.393 4.701 4.320 -0.020 0.000 0.275 135 K C -2.247 174.408 176.600 0.091 0.000 0.999 135 K CA -0.648 55.710 56.287 0.118 0.000 0.980 135 K CB 0.911 33.520 32.500 0.181 0.000 0.919 135 K HN 0.307 nan 8.250 nan 0.000 0.484 136 P HA 0.058 nan 4.420 nan 0.000 0.284 136 P C -0.674 176.554 177.300 -0.119 0.000 1.253 136 P CA -0.541 62.551 63.100 -0.013 0.000 0.800 136 P CB 1.205 32.885 31.700 -0.034 0.000 0.961 137 V N 1.303 121.181 119.914 -0.061 0.000 2.612 137 V HA 0.501 4.610 4.120 -0.020 0.000 0.301 137 V C -0.103 175.981 176.094 -0.017 0.000 1.046 137 V CA -0.739 61.492 62.300 -0.115 0.000 0.946 137 V CB 0.402 32.166 31.823 -0.099 0.000 1.003 137 V HN 0.469 nan 8.190 nan 0.000 0.459 138 H N 2.562 121.729 119.070 0.162 0.000 2.547 138 H HA 0.500 5.044 4.556 -0.020 0.000 0.362 138 H C 0.335 175.867 175.328 0.340 0.000 1.181 138 H CA -0.186 56.008 56.048 0.244 0.000 1.376 138 H CB 0.459 30.296 29.762 0.124 0.000 1.488 138 H HN 0.782 nan 8.280 nan 0.000 0.583 139 H N 0.563 119.854 119.070 0.368 0.000 2.534 139 H HA 0.167 4.713 4.556 -0.016 0.000 0.364 139 H C -0.805 174.714 175.328 0.318 0.000 1.328 139 H CA -0.227 56.042 56.048 0.369 0.000 1.415 139 H CB 1.107 31.013 29.762 0.240 0.000 1.573 139 H HN 0.428 nan 8.280 nan 0.000 0.601 140 F N 0.669 120.763 119.950 0.240 0.000 2.557 140 F HA 0.185 4.700 4.527 -0.020 0.000 0.316 140 F C -0.316 175.529 175.800 0.074 0.000 1.141 140 F CA -0.763 57.296 58.000 0.097 0.000 0.922 140 F CB 0.698 39.728 39.000 0.050 0.000 1.194 140 F HN 0.480 nan 8.300 nan 0.000 0.443 141 L N 6.878 127.705 121.223 -0.660 0.000 3.854 141 L HA -0.403 3.925 4.340 -0.020 0.000 0.460 141 L C 0.514 177.302 176.870 -0.136 0.000 1.228 141 L CA 0.737 55.263 54.840 -0.523 0.000 0.760 141 L CB -1.434 40.112 42.059 -0.855 0.000 1.597 141 L HN 0.937 nan 8.230 nan 0.000 0.852 142 N N -1.774 116.896 118.700 -0.050 0.000 2.732 142 N HA -0.250 4.478 4.740 -0.020 0.000 0.250 142 N C 1.057 176.626 175.510 0.099 0.000 1.097 142 N CA 1.729 54.787 53.050 0.014 0.000 0.812 142 N CB -0.660 37.809 38.487 -0.030 0.000 1.148 142 N HN 0.881 nan 8.380 nan 0.000 0.572 143 T N -5.699 108.951 114.554 0.160 0.000 3.429 143 T HA 0.286 4.625 4.350 -0.020 0.000 0.212 143 T C 0.171 175.028 174.700 0.262 0.000 0.980 143 T CA 0.706 62.925 62.100 0.198 0.000 1.201 143 T CB 0.749 69.730 68.868 0.189 0.000 1.289 143 T HN 0.158 nan 8.240 nan 0.000 0.346 144 S N 1.391 117.244 115.700 0.254 0.000 3.392 144 S HA -0.048 4.410 4.470 -0.020 0.000 0.693 144 S C 0.491 175.144 174.600 0.088 0.000 0.620 144 S CA 0.487 58.802 58.200 0.191 0.000 1.452 144 S CB -1.247 62.109 63.200 0.260 0.000 0.988 144 S HN 1.193 nan 8.310 nan 0.000 0.932 145 T N -0.919 113.642 114.554 0.012 0.000 3.058 145 T HA 0.330 4.669 4.350 -0.020 0.000 0.278 145 T C 0.398 175.232 174.700 0.224 0.000 0.974 145 T CA -0.211 61.916 62.100 0.046 0.000 0.893 145 T CB -0.013 68.887 68.868 0.054 0.000 1.138 145 T HN 0.569 nan 8.240 nan 0.000 0.529 146 F N 3.154 123.136 119.950 0.054 0.000 2.733 146 F HA 0.436 4.959 4.527 -0.007 0.000 0.344 146 F C 0.887 176.658 175.800 -0.047 0.000 1.179 146 F CA -0.503 57.577 58.000 0.133 0.000 1.316 146 F CB 0.053 39.127 39.000 0.123 0.000 1.577 146 F HN 0.162 nan 8.300 nan 0.000 0.591 147 T N -1.432 113.092 114.554 -0.050 0.000 2.889 147 T HA 0.137 4.475 4.350 -0.020 0.000 0.315 147 T C 0.703 175.077 174.700 -0.544 0.000 1.291 147 T CA -0.518 61.423 62.100 -0.266 0.000 1.028 147 T CB 1.657 70.343 68.868 -0.303 0.000 1.235 147 T HN 0.370 nan 8.240 nan 0.000 0.491 148 E N 1.082 120.967 120.200 -0.525 0.000 2.150 148 E HA 0.009 4.347 4.350 -0.020 0.000 0.193 148 E C -0.474 175.635 176.600 -0.818 0.000 0.985 148 E CA 1.103 57.004 56.400 -0.832 0.000 0.814 148 E CB 0.178 29.697 29.700 -0.302 0.000 0.752 148 E HN 0.533 nan 8.360 nan 0.000 0.466 149 Y N -1.091 119.056 120.300 -0.256 0.000 2.512 149 Y HA 0.402 4.944 4.550 -0.013 0.000 0.348 149 Y C -0.006 175.914 175.900 0.034 0.000 0.990 149 Y CA -0.607 57.429 58.100 -0.108 0.000 1.033 149 Y CB 2.649 41.086 38.460 -0.038 0.000 1.259 149 Y HN -0.306 nan 8.280 nan 0.000 0.461 150 T N 1.392 116.094 114.554 0.246 0.000 2.853 150 T HA 0.692 5.030 4.350 -0.020 0.000 0.311 150 T C -2.095 172.731 174.700 0.210 0.000 1.307 150 T CA -0.579 61.736 62.100 0.358 0.000 1.019 150 T CB 1.137 70.178 68.868 0.289 0.000 1.264 150 T HN 0.321 nan 8.240 nan 0.000 0.497 151 V N 3.837 123.827 119.914 0.127 0.000 2.407 151 V HA 0.685 4.793 4.120 -0.020 0.000 0.291 151 V C 0.157 176.309 176.094 0.097 0.000 1.018 151 V CA -0.750 61.587 62.300 0.062 0.000 0.842 151 V CB 0.988 32.798 31.823 -0.021 0.000 0.996 151 V HN 0.813 nan 8.190 nan 0.000 0.426 152 V N 0.430 120.388 119.914 0.073 0.000 3.019 152 V HA 0.688 4.796 4.120 -0.020 0.000 0.317 152 V C -0.243 175.859 176.094 0.014 0.000 1.094 152 V CA -0.841 61.493 62.300 0.057 0.000 1.000 152 V CB 2.083 33.941 31.823 0.058 0.000 1.060 152 V HN 0.682 nan 8.190 nan 0.000 0.443 153 D N 1.075 121.470 120.400 -0.008 0.000 2.339 153 D HA 0.113 4.741 4.640 -0.020 0.000 0.245 153 D C 0.873 177.166 176.300 -0.013 0.000 1.115 153 D CA 0.170 54.158 54.000 -0.021 0.000 0.917 153 D CB 1.871 42.649 40.800 -0.037 0.000 1.192 153 D HN 0.923 nan 8.370 nan 0.000 0.428 154 E N 0.539 120.731 120.200 -0.013 0.000 2.209 154 E HA -0.191 4.147 4.350 -0.020 0.000 0.196 154 E C 1.629 178.222 176.600 -0.012 0.000 0.993 154 E CA 1.062 57.457 56.400 -0.008 0.000 0.819 154 E CB 0.215 29.911 29.700 -0.007 0.000 0.745 154 E HN 0.424 nan 8.360 nan 0.000 0.477 155 S N -0.599 115.089 115.700 -0.020 0.000 2.423 155 S HA -0.022 4.436 4.470 -0.020 0.000 0.231 155 S C 1.613 176.193 174.600 -0.033 0.000 1.014 155 S CA 0.736 58.921 58.200 -0.025 0.000 0.965 155 S CB 0.240 63.421 63.200 -0.032 0.000 0.785 155 S HN -0.002 nan 8.310 nan 0.000 0.495 156 S N 1.269 116.950 115.700 -0.032 0.000 2.596 156 S HA 0.485 4.943 4.470 -0.020 0.000 0.248 156 S C -0.571 174.018 174.600 -0.018 0.000 1.162 156 S CA -0.486 57.690 58.200 -0.040 0.000 1.185 156 S CB 0.141 63.319 63.200 -0.036 0.000 0.833 156 S HN 0.320 nan 8.310 nan 0.000 0.472 157 V N 1.708 121.616 119.914 -0.009 0.000 2.524 157 V HA 0.681 4.790 4.120 -0.020 0.000 0.297 157 V C -0.385 175.716 176.094 0.011 0.000 1.035 157 V CA -0.901 61.403 62.300 0.006 0.000 0.867 157 V CB 1.442 33.270 31.823 0.009 0.000 1.004 157 V HN 0.364 nan 8.190 nan 0.000 0.426 158 A N 4.359 127.192 122.820 0.022 0.000 2.287 158 A HA 0.674 4.983 4.320 -0.020 0.000 0.317 158 A C -0.204 177.401 177.584 0.035 0.000 1.220 158 A CA -0.642 51.415 52.037 0.033 0.000 0.835 158 A CB 0.802 19.834 19.000 0.052 0.000 1.180 158 A HN 0.789 nan 8.150 nan 0.000 0.500 159 K N 3.738 124.157 120.400 0.031 0.000 2.297 159 K HA 0.497 4.805 4.320 -0.020 0.000 0.286 159 K C -0.220 176.402 176.600 0.036 0.000 1.053 159 K CA -0.231 56.073 56.287 0.029 0.000 0.940 159 K CB 0.251 32.766 32.500 0.024 0.000 1.019 159 K HN 0.752 nan 8.250 nan 0.000 0.475 160 I N -0.489 120.103 120.570 0.037 0.000 3.237 160 I HA 0.431 4.589 4.170 -0.020 0.000 0.308 160 I C -0.525 175.615 176.117 0.038 0.000 1.093 160 I CA -1.186 60.140 61.300 0.043 0.000 1.001 160 I CB 1.410 39.439 38.000 0.049 0.000 1.245 160 I HN 0.522 nan 8.210 nan 0.000 0.485 161 D N 1.686 122.111 120.400 0.043 0.000 2.450 161 D HA -0.014 4.614 4.640 -0.020 0.000 0.247 161 D C 0.754 177.073 176.300 0.033 0.000 1.162 161 D CA 0.252 54.274 54.000 0.037 0.000 0.879 161 D CB 0.687 41.513 40.800 0.043 0.000 1.163 161 D HN 0.472 nan 8.370 nan 0.000 0.472 162 D N 3.105 123.520 120.400 0.025 0.000 2.158 162 D HA -0.196 4.433 4.640 -0.020 0.000 0.197 162 D C 1.378 177.693 176.300 0.024 0.000 0.995 162 D CA 1.080 55.093 54.000 0.022 0.000 0.846 162 D CB -0.045 40.766 40.800 0.017 0.000 0.941 162 D HN 0.520 nan 8.370 nan 0.000 0.456 163 A N 0.296 123.131 122.820 0.025 0.000 2.261 163 A HA 0.352 4.660 4.320 -0.020 0.000 0.208 163 A C 0.890 178.500 177.584 0.043 0.000 1.223 163 A CA 0.237 52.289 52.037 0.026 0.000 0.833 163 A CB -0.208 18.801 19.000 0.015 0.000 0.830 163 A HN 0.149 nan 8.150 nan 0.000 0.483 164 A N 0.899 123.750 122.820 0.052 0.000 2.320 164 A HA 0.587 4.895 4.320 -0.020 0.000 0.287 164 A C -2.642 174.976 177.584 0.056 0.000 1.181 164 A CA -1.654 50.429 52.037 0.078 0.000 0.831 164 A CB -0.011 19.029 19.000 0.067 0.000 1.102 164 A HN 0.146 nan 8.150 nan 0.000 0.513 165 P HA 0.074 nan 4.420 nan 0.000 0.263 165 P C -1.769 175.531 177.300 -0.001 0.000 1.276 165 P CA -0.865 62.264 63.100 0.050 0.000 0.986 165 P CB 0.275 32.035 31.700 0.099 0.000 1.105 166 P HA -0.238 nan 4.420 nan 0.000 0.218 166 P C 1.079 178.377 177.300 -0.004 0.000 1.146 166 P CA 1.576 64.676 63.100 0.000 0.000 0.820 166 P CB 0.059 31.768 31.700 0.015 0.000 0.778 167 E N 0.537 120.737 120.200 -0.000 0.000 2.502 167 E HA -0.062 4.276 4.350 -0.020 0.000 0.194 167 E C 1.314 177.894 176.600 -0.033 0.000 1.062 167 E CA 0.678 57.078 56.400 0.001 0.000 0.867 167 E CB -0.129 29.580 29.700 0.014 0.000 0.888 167 E HN 0.282 nan 8.360 nan 0.000 0.510 168 K N 0.271 120.619 120.400 -0.086 0.000 2.362 168 K HA 0.076 4.384 4.320 -0.020 0.000 0.203 168 K C 2.076 178.479 176.600 -0.328 0.000 1.198 168 K CA 0.822 56.997 56.287 -0.187 0.000 0.908 168 K CB 0.435 32.824 32.500 -0.186 0.000 1.236 168 K HN 0.054 nan 8.250 nan 0.000 0.487 169 V N 0.691 120.402 119.914 -0.339 0.000 3.078 169 V HA -0.175 3.933 4.120 -0.020 0.000 0.265 169 V C 2.247 178.271 176.094 -0.117 0.000 1.122 169 V CA 1.293 63.403 62.300 -0.318 0.000 1.141 169 V CB -1.624 30.071 31.823 -0.214 0.000 0.735 169 V HN 0.467 nan 8.190 nan 0.000 0.498 170 C N -0.920 118.344 119.300 -0.062 0.000 2.437 170 C HA 0.126 4.574 4.460 -0.020 0.000 0.283 170 C C 2.338 177.359 174.990 0.053 0.000 1.424 170 C CA 0.117 59.146 59.018 0.018 0.000 1.782 170 C CB -1.834 25.927 27.740 0.035 0.000 1.833 170 C HN 0.568 nan 8.230 nan 0.000 0.532 171 L N 0.726 121.959 121.223 0.016 0.000 2.217 171 L HA 0.059 4.387 4.340 -0.020 0.000 0.211 171 L C 2.355 179.342 176.870 0.195 0.000 1.107 171 L CA 1.250 56.141 54.840 0.086 0.000 0.783 171 L CB -0.427 41.653 42.059 0.034 0.000 0.919 171 L HN 0.338 nan 8.230 nan 0.000 0.442 172 I N 0.010 120.674 120.570 0.157 0.000 3.528 172 I HA -0.075 4.083 4.170 -0.020 0.000 0.298 172 I C 1.893 178.205 176.117 0.325 0.000 1.281 172 I CA 0.506 61.955 61.300 0.248 0.000 1.269 172 I CB -0.429 37.671 38.000 0.166 0.000 1.013 172 I HN 0.185 nan 8.210 nan 0.000 0.512 173 G N -1.067 107.922 108.800 0.316 0.000 2.921 173 G HA2 0.064 4.012 3.960 -0.020 0.000 0.213 173 G HA3 0.064 4.012 3.960 -0.020 0.000 0.213 173 G C 0.573 175.786 174.900 0.521 0.000 1.143 173 G CA 0.501 45.809 45.100 0.347 0.000 0.764 173 G HN 0.472 nan 8.290 nan 0.000 0.542 174 C N -2.252 117.391 119.300 0.571 0.000 3.495 174 C HA 0.481 4.929 4.460 -0.020 0.000 0.105 174 C C 2.746 178.018 174.990 0.471 0.000 2.738 174 C CA 1.637 61.056 59.018 0.668 0.000 0.845 174 C CB -0.327 27.662 27.740 0.415 0.000 1.780 174 C HN 0.447 nan 8.230 nan 0.000 0.599 175 G N 1.172 110.145 108.800 0.288 0.000 2.833 175 G HA2 -0.382 3.566 3.960 -0.020 0.000 0.226 175 G HA3 -0.382 3.566 3.960 -0.020 0.000 0.226 175 G C 1.334 176.348 174.900 0.189 0.000 1.228 175 G CA 1.965 47.190 45.100 0.209 0.000 0.779 175 G HN 0.822 nan 8.290 nan 0.000 0.651 176 F N 1.715 121.699 119.950 0.056 0.000 2.065 176 F HA -0.160 4.355 4.527 -0.019 0.000 0.298 176 F C 3.091 178.862 175.800 -0.047 0.000 1.112 176 F CA 2.392 60.376 58.000 -0.026 0.000 1.212 176 F CB -0.337 38.606 39.000 -0.094 0.000 0.975 176 F HN 0.187 nan 8.300 nan 0.000 0.476 177 S N -0.311 115.309 115.700 -0.133 0.000 2.383 177 S HA -0.216 4.243 4.470 -0.020 0.000 0.229 177 S C 1.864 176.245 174.600 -0.366 0.000 1.030 177 S CA 1.707 59.677 58.200 -0.384 0.000 1.002 177 S CB -0.665 62.267 63.200 -0.447 0.000 0.829 177 S HN 0.521 nan 8.310 nan 0.000 0.467 178 T N 1.384 115.889 114.554 -0.081 0.000 2.614 178 T HA -0.058 4.280 4.350 -0.020 0.000 0.263 178 T C 2.082 176.736 174.700 -0.076 0.000 1.055 178 T CA 1.470 63.585 62.100 0.026 0.000 1.162 178 T CB -0.936 68.056 68.868 0.207 0.000 0.863 178 T HN 0.542 nan 8.240 nan 0.000 0.414 179 G N -0.650 108.089 108.800 -0.101 0.000 2.402 179 G HA2 -0.185 3.763 3.960 -0.020 0.000 0.216 179 G HA3 -0.185 3.763 3.960 -0.020 0.000 0.216 179 G C 1.395 176.133 174.900 -0.269 0.000 1.162 179 G CA 0.572 45.579 45.100 -0.155 0.000 0.777 179 G HN 0.539 nan 8.290 nan 0.000 0.539 180 Y N 1.516 121.464 120.300 -0.586 0.000 2.089 180 Y HA -0.070 4.469 4.550 -0.018 0.000 0.282 180 Y C 2.888 178.517 175.900 -0.451 0.000 1.139 180 Y CA 1.807 59.495 58.100 -0.688 0.000 1.123 180 Y CB -0.343 37.305 38.460 -1.353 0.000 0.980 180 Y HN 0.160 nan 8.280 nan 0.000 0.493 181 G N -0.553 108.059 108.800 -0.314 0.000 2.448 181 G HA2 -0.247 3.702 3.960 -0.020 0.000 0.219 181 G HA3 -0.247 3.702 3.960 -0.020 0.000 0.219 181 G C 1.721 176.511 174.900 -0.184 0.000 1.127 181 G CA 0.726 45.670 45.100 -0.260 0.000 0.766 181 G HN 0.598 nan 8.290 nan 0.000 0.552 182 A N 0.758 123.492 122.820 -0.143 0.000 1.978 182 A HA 0.281 4.589 4.320 -0.020 0.000 0.220 182 A C 2.657 180.302 177.584 0.102 0.000 1.170 182 A CA 2.260 54.302 52.037 0.008 0.000 0.636 182 A CB -0.415 18.608 19.000 0.037 0.000 0.810 182 A HN 0.666 nan 8.150 nan 0.000 0.448 183 A N -1.185 121.545 122.820 -0.150 0.000 1.887 183 A HA 0.242 4.550 4.320 -0.020 0.000 0.210 183 A C 2.122 179.600 177.584 -0.177 0.000 1.221 183 A CA 1.195 53.148 52.037 -0.141 0.000 0.635 183 A CB -0.648 18.110 19.000 -0.404 0.000 0.881 183 A HN 0.301 nan 8.150 nan 0.000 0.456 184 V N 0.078 119.805 119.914 -0.312 0.000 2.453 184 V HA -0.143 3.965 4.120 -0.020 0.000 0.247 184 V C 2.343 178.335 176.094 -0.171 0.000 1.048 184 V CA 2.275 64.403 62.300 -0.286 0.000 1.049 184 V CB -0.436 31.121 31.823 -0.444 0.000 0.672 184 V HN 0.494 nan 8.190 nan 0.000 0.457 185 K N -1.101 119.214 120.400 -0.143 0.000 2.240 185 K HA 0.049 4.357 4.320 -0.020 0.000 0.202 185 K C 2.202 178.779 176.600 -0.038 0.000 1.053 185 K CA 1.110 57.347 56.287 -0.083 0.000 0.973 185 K CB -0.047 32.401 32.500 -0.087 0.000 0.924 185 K HN 0.339 nan 8.250 nan 0.000 0.477 186 T N 0.125 114.669 114.554 -0.016 0.000 2.809 186 T HA -0.052 4.286 4.350 -0.020 0.000 0.260 186 T C 1.831 176.556 174.700 0.042 0.000 1.039 186 T CA 1.372 63.485 62.100 0.022 0.000 1.141 186 T CB -0.235 68.661 68.868 0.046 0.000 0.869 186 T HN 0.378 nan 8.240 nan 0.000 0.437 187 G N 0.677 109.517 108.800 0.068 0.000 2.683 187 G HA2 0.013 3.962 3.960 -0.020 0.000 0.213 187 G HA3 0.013 3.962 3.960 -0.020 0.000 0.213 187 G C 0.434 175.332 174.900 -0.003 0.000 1.142 187 G CA -0.095 45.042 45.100 0.062 0.000 0.793 187 G HN 0.495 nan 8.290 nan 0.000 0.534 188 K N -0.329 120.041 120.400 -0.050 0.000 3.071 188 K HA -0.154 4.154 4.320 -0.020 0.000 0.262 188 K C 0.096 176.600 176.600 -0.161 0.000 0.977 188 K CA 0.017 56.261 56.287 -0.072 0.000 0.721 188 K CB -1.967 30.533 32.500 -0.000 0.000 1.293 188 K HN 0.203 nan 8.250 nan 0.000 0.475 189 V N 1.388 121.058 119.914 -0.406 0.000 2.726 189 V HA -0.170 3.938 4.120 -0.020 0.000 0.304 189 V C 1.148 177.071 176.094 -0.285 0.000 1.115 189 V CA 0.941 62.778 62.300 -0.772 0.000 1.264 189 V CB 0.244 31.703 31.823 -0.607 0.000 0.867 189 V HN 0.204 nan 8.190 nan 0.000 0.498 190 K N 5.855 126.204 120.400 -0.084 0.000 2.095 190 K HA 0.430 4.738 4.320 -0.020 0.000 0.252 190 K C -2.495 174.128 176.600 0.038 0.000 0.977 190 K CA -1.734 54.580 56.287 0.046 0.000 0.900 190 K CB 0.990 33.575 32.500 0.142 0.000 1.060 190 K HN 0.372 nan 8.250 nan 0.000 0.449 191 P HA -0.023 nan 4.420 nan 0.000 0.269 191 P C 0.474 177.796 177.300 0.037 0.000 1.209 191 P CA 0.653 63.764 63.100 0.018 0.000 0.776 191 P CB 0.538 32.243 31.700 0.009 0.000 0.876 192 G N 1.300 110.122 108.800 0.036 0.000 2.184 192 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.264 192 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.264 192 G C 0.527 175.467 174.900 0.067 0.000 0.975 192 G CA 0.560 45.684 45.100 0.041 0.000 0.642 192 G HN 0.780 nan 8.290 nan 0.000 0.536 193 S N -0.848 114.917 115.700 0.109 0.000 2.626 193 S HA 0.650 5.108 4.470 -0.020 0.000 0.257 193 S C 0.098 174.799 174.600 0.169 0.000 1.288 193 S CA 0.604 58.911 58.200 0.178 0.000 0.980 193 S CB 1.654 65.075 63.200 0.368 0.000 0.975 193 S HN 0.588 nan 8.310 nan 0.000 0.577 194 T N 0.888 115.566 114.554 0.205 0.000 2.815 194 T HA 0.551 4.889 4.350 -0.020 0.000 0.289 194 T C -0.593 174.253 174.700 0.243 0.000 1.000 194 T CA -0.493 61.709 62.100 0.171 0.000 0.958 194 T CB 0.057 68.998 68.868 0.122 0.000 0.944 194 T HN 0.786 nan 8.240 nan 0.000 0.442 195 C N 2.873 122.313 119.300 0.233 0.000 2.470 195 C HA 0.888 5.336 4.460 -0.020 0.000 0.341 195 C C -0.025 175.099 174.990 0.224 0.000 1.190 195 C CA -0.797 58.411 59.018 0.316 0.000 1.904 195 C CB 1.178 29.131 27.740 0.355 0.000 2.354 195 C HN 0.635 nan 8.230 nan 0.000 0.509 196 V N 2.037 122.123 119.914 0.287 0.000 2.577 196 V HA 0.512 4.620 4.120 -0.020 0.000 0.303 196 V C -0.656 175.620 176.094 0.302 0.000 1.042 196 V CA -0.363 62.045 62.300 0.181 0.000 0.872 196 V CB 1.807 33.721 31.823 0.152 0.000 0.998 196 V HN 0.711 nan 8.190 nan 0.000 0.423 197 V N 5.162 125.150 119.914 0.124 0.000 2.357 197 V HA 0.465 4.573 4.120 -0.020 0.000 0.284 197 V C -0.590 175.552 176.094 0.080 0.000 1.018 197 V CA -0.427 61.986 62.300 0.188 0.000 0.841 197 V CB 1.317 33.172 31.823 0.055 0.000 0.991 197 V HN 0.694 nan 8.190 nan 0.000 0.437 198 F N 3.483 123.518 119.950 0.142 0.000 2.404 198 F HA 0.644 5.159 4.527 -0.020 0.000 0.359 198 F C 0.990 176.856 175.800 0.110 0.000 1.134 198 F CA 0.246 58.318 58.000 0.120 0.000 1.160 198 F CB 1.222 40.296 39.000 0.122 0.000 1.186 198 F HN 0.738 nan 8.300 nan 0.000 0.526 199 G N 4.355 113.272 108.800 0.194 0.000 3.353 199 G HA2 -0.130 3.818 3.960 -0.020 0.000 0.682 199 G HA3 -0.130 3.818 3.960 -0.020 0.000 0.682 199 G C -0.523 174.448 174.900 0.118 0.000 1.192 199 G CA -1.075 44.121 45.100 0.159 0.000 1.111 199 G HN 0.653 nan 8.290 nan 0.000 0.493 200 L N 2.332 123.627 121.223 0.119 0.000 2.851 200 L HA 0.360 4.689 4.340 -0.020 0.000 0.237 200 L C 1.791 178.716 176.870 0.091 0.000 1.257 200 L CA 0.309 55.214 54.840 0.109 0.000 1.061 200 L CB -0.237 41.918 42.059 0.159 0.000 1.372 200 L HN 0.682 nan 8.230 nan 0.000 0.493 201 G N -0.490 108.359 108.800 0.081 0.000 2.546 201 G HA2 0.280 4.228 3.960 -0.020 0.000 0.239 201 G HA3 0.280 4.228 3.960 -0.020 0.000 0.239 201 G C 1.083 176.021 174.900 0.063 0.000 1.476 201 G CA 0.263 45.403 45.100 0.066 0.000 1.064 201 G HN 0.230 nan 8.290 nan 0.000 0.561 202 G N -1.331 107.503 108.800 0.057 0.000 2.418 202 G HA2 -0.111 3.838 3.960 -0.020 0.000 0.217 202 G HA3 -0.111 3.838 3.960 -0.020 0.000 0.217 202 G C 1.623 176.569 174.900 0.078 0.000 1.158 202 G CA 1.449 46.589 45.100 0.066 0.000 0.771 202 G HN 0.400 nan 8.290 nan 0.000 0.545 203 V N 1.396 121.352 119.914 0.070 0.000 2.453 203 V HA 0.024 4.133 4.120 -0.020 0.000 0.247 203 V C 3.107 179.220 176.094 0.031 0.000 1.048 203 V CA 1.693 64.030 62.300 0.062 0.000 1.049 203 V CB -0.902 30.965 31.823 0.074 0.000 0.672 203 V HN 0.417 nan 8.190 nan 0.000 0.457 204 G N 0.355 109.181 108.800 0.043 0.000 2.459 204 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.217 204 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.217 204 G C 1.574 176.474 174.900 0.001 0.000 1.183 204 G CA 0.996 46.111 45.100 0.024 0.000 0.776 204 G HN 0.455 nan 8.290 nan 0.000 0.552 205 L N 1.008 122.253 121.223 0.037 0.000 2.127 205 L HA -0.126 4.203 4.340 -0.020 0.000 0.211 205 L C 3.159 180.062 176.870 0.055 0.000 1.089 205 L CA 1.319 56.187 54.840 0.048 0.000 0.757 205 L CB -0.363 41.739 42.059 0.072 0.000 0.899 205 L HN 0.207 nan 8.230 nan 0.000 0.434 206 S N -0.686 115.050 115.700 0.060 0.000 2.387 206 S HA -0.108 4.350 4.470 -0.020 0.000 0.226 206 S C 2.065 176.620 174.600 -0.074 0.000 1.026 206 S CA 0.891 59.129 58.200 0.063 0.000 0.972 206 S CB -0.206 63.011 63.200 0.029 0.000 0.814 206 S HN 0.154 nan 8.310 nan 0.000 0.477 207 V N 2.571 122.389 119.914 -0.160 0.000 2.287 207 V HA -0.180 3.928 4.120 -0.020 0.000 0.248 207 V C 2.125 178.027 176.094 -0.321 0.000 1.053 207 V CA 1.565 63.651 62.300 -0.357 0.000 1.027 207 V CB -0.676 30.846 31.823 -0.501 0.000 0.646 207 V HN 0.465 nan 8.190 nan 0.000 0.447 208 I N -0.825 119.637 120.570 -0.179 0.000 2.208 208 I HA -0.346 3.812 4.170 -0.020 0.000 0.245 208 I C 2.493 178.579 176.117 -0.052 0.000 1.097 208 I CA 1.923 63.158 61.300 -0.107 0.000 1.363 208 I CB -0.330 37.646 38.000 -0.041 0.000 1.051 208 I HN 0.309 nan 8.210 nan 0.000 0.413 209 M N 0.170 119.782 119.600 0.020 0.000 2.175 209 M HA -0.110 4.359 4.480 -0.020 0.000 0.264 209 M C 2.313 178.662 176.300 0.082 0.000 1.063 209 M CA 1.903 57.280 55.300 0.129 0.000 1.119 209 M CB -0.670 32.099 32.600 0.282 0.000 1.377 209 M HN 0.344 nan 8.290 nan 0.000 0.415 210 G N -0.685 108.053 108.800 -0.104 0.000 2.408 210 G HA2 -0.174 3.774 3.960 -0.020 0.000 0.217 210 G HA3 -0.174 3.774 3.960 -0.020 0.000 0.217 210 G C 1.451 176.149 174.900 -0.336 0.000 1.150 210 G CA 0.829 45.647 45.100 -0.469 0.000 0.776 210 G HN 0.469 nan 8.290 nan 0.000 0.542 211 C N 0.122 119.271 119.300 -0.252 0.000 2.440 211 C HA 0.112 4.560 4.460 -0.020 0.000 0.278 211 C C 2.667 177.598 174.990 -0.097 0.000 1.295 211 C CA 0.988 59.901 59.018 -0.176 0.000 1.738 211 C CB -0.464 27.196 27.740 -0.133 0.000 1.987 211 C HN 0.542 nan 8.230 nan 0.000 0.492 212 K N 1.627 121.992 120.400 -0.059 0.000 2.148 212 K HA -0.128 4.181 4.320 -0.020 0.000 0.204 212 K C 2.105 178.707 176.600 0.004 0.000 1.050 212 K CA 1.811 58.093 56.287 -0.007 0.000 0.942 212 K CB -0.120 32.397 32.500 0.029 0.000 0.724 212 K HN 0.603 nan 8.250 nan 0.000 0.446 213 S N -0.209 115.486 115.700 -0.008 0.000 2.461 213 S HA 0.048 4.506 4.470 -0.020 0.000 0.228 213 S C 2.033 176.609 174.600 -0.040 0.000 1.005 213 S CA 0.515 58.724 58.200 0.016 0.000 0.942 213 S CB 0.125 63.367 63.200 0.070 0.000 0.776 213 S HN 0.341 nan 8.310 nan 0.000 0.514 214 A N 1.157 123.918 122.820 -0.098 0.000 2.168 214 A HA 0.484 4.792 4.320 -0.020 0.000 0.215 214 A C 1.835 179.388 177.584 -0.051 0.000 1.152 214 A CA 0.777 52.755 52.037 -0.100 0.000 0.716 214 A CB -1.229 17.677 19.000 -0.156 0.000 0.794 214 A HN 1.578 nan 8.150 nan 0.000 0.465 215 G N -2.074 106.708 108.800 -0.029 0.000 2.131 215 G HA2 0.139 4.087 3.960 -0.020 0.000 0.223 215 G HA3 0.139 4.087 3.960 -0.020 0.000 0.223 215 G C 0.453 175.355 174.900 0.003 0.000 0.990 215 G CA 0.279 45.376 45.100 -0.006 0.000 0.671 215 G HN 1.612 nan 8.290 nan 0.000 0.521 216 A N -0.113 122.705 122.820 -0.003 0.000 2.583 216 A HA 0.609 4.917 4.320 -0.020 0.000 0.231 216 A C 1.628 179.230 177.584 0.031 0.000 1.065 216 A CA 1.622 53.674 52.037 0.025 0.000 0.760 216 A CB 0.454 19.469 19.000 0.025 0.000 1.001 216 A HN 1.358 nan 8.150 nan 0.000 0.509 217 S N 0.671 116.399 115.700 0.046 0.000 2.468 217 S HA 0.146 4.604 4.470 -0.020 0.000 0.226 217 S C 0.881 175.501 174.600 0.034 0.000 1.051 217 S CA 0.335 58.557 58.200 0.036 0.000 0.943 217 S CB -0.083 63.141 63.200 0.039 0.000 0.810 217 S HN 0.678 nan 8.310 nan 0.000 0.509 218 R N 0.431 120.959 120.500 0.047 0.000 2.686 218 R HA 0.581 4.909 4.340 -0.020 0.000 0.283 218 R C -1.557 174.771 176.300 0.048 0.000 0.978 218 R CA -0.413 55.710 56.100 0.038 0.000 0.897 218 R CB 1.790 32.115 30.300 0.041 0.000 1.192 218 R HN 0.244 nan 8.270 nan 0.000 0.457 219 I N 4.396 124.979 120.570 0.023 0.000 2.529 219 I HA 0.364 4.523 4.170 -0.020 0.000 0.284 219 I C -0.531 175.575 176.117 -0.018 0.000 1.088 219 I CA -0.444 60.868 61.300 0.021 0.000 1.062 219 I CB 1.931 39.932 38.000 0.003 0.000 1.218 219 I HN 0.393 nan 8.210 nan 0.000 0.442 220 I N 5.121 125.677 120.570 -0.023 0.000 2.339 220 I HA 0.473 4.631 4.170 -0.020 0.000 0.290 220 I C 0.816 176.853 176.117 -0.132 0.000 0.994 220 I CA -0.303 60.944 61.300 -0.090 0.000 1.191 220 I CB 1.646 39.595 38.000 -0.085 0.000 1.343 220 I HN 0.597 nan 8.210 nan 0.000 0.458 221 G N 7.124 115.810 108.800 -0.189 0.000 2.400 221 G HA2 0.764 4.712 3.960 -0.020 0.000 0.301 221 G HA3 0.764 4.712 3.960 -0.020 0.000 0.301 221 G C -0.644 174.090 174.900 -0.276 0.000 1.154 221 G CA -0.417 44.567 45.100 -0.193 0.000 0.852 221 G HN 0.509 nan 8.290 nan 0.000 0.511 222 I N 1.198 121.644 120.570 -0.206 0.000 2.534 222 I HA 0.414 4.572 4.170 -0.020 0.000 0.288 222 I C -1.435 174.709 176.117 0.046 0.000 1.077 222 I CA -0.672 60.520 61.300 -0.179 0.000 1.051 222 I CB 2.565 40.267 38.000 -0.495 0.000 1.234 222 I HN 0.368 nan 8.210 nan 0.000 0.425 223 D N 4.381 124.920 120.400 0.232 0.000 2.654 223 D HA 0.332 4.960 4.640 -0.020 0.000 0.231 223 D C 0.056 176.487 176.300 0.218 0.000 1.239 223 D CA -0.492 53.655 54.000 0.246 0.000 0.790 223 D CB 2.689 43.664 40.800 0.292 0.000 1.480 223 D HN 0.366 nan 8.370 nan 0.000 0.442 224 L N 1.134 122.437 121.223 0.133 0.000 2.179 224 L HA 0.085 4.413 4.340 -0.020 0.000 0.208 224 L C 1.269 178.134 176.870 -0.010 0.000 1.096 224 L CA 0.518 55.407 54.840 0.080 0.000 0.779 224 L CB -0.064 42.046 42.059 0.084 0.000 0.922 224 L HN 0.309 nan 8.230 nan 0.000 0.443 225 N N 0.758 119.436 118.700 -0.037 0.000 2.469 225 N HA 0.030 4.758 4.740 -0.020 0.000 0.239 225 N C 0.624 175.906 175.510 -0.379 0.000 1.053 225 N CA -0.216 52.753 53.050 -0.135 0.000 0.937 225 N CB 0.675 39.129 38.487 -0.056 0.000 1.163 225 N HN 0.129 nan 8.380 nan 0.000 0.509 226 K N 1.832 121.870 120.400 -0.603 0.000 2.360 226 K HA -0.107 4.201 4.320 -0.020 0.000 0.201 226 K C 0.303 176.462 176.600 -0.735 0.000 1.046 226 K CA 0.815 56.369 56.287 -1.221 0.000 0.945 226 K CB 0.218 32.249 32.500 -0.781 0.000 0.750 226 K HN 0.584 nan 8.250 nan 0.000 0.464 227 D N 1.022 121.217 120.400 -0.341 0.000 2.310 227 D HA -0.095 4.533 4.640 -0.020 0.000 0.212 227 D C 1.431 177.682 176.300 -0.081 0.000 0.965 227 D CA 0.829 54.736 54.000 -0.155 0.000 0.879 227 D CB 0.160 40.909 40.800 -0.086 0.000 0.921 227 D HN 0.112 nan 8.370 nan 0.000 0.510 228 K N 0.131 120.476 120.400 -0.092 0.000 2.366 228 K HA -0.007 4.301 4.320 -0.020 0.000 0.198 228 K C 1.725 178.468 176.600 0.240 0.000 1.044 228 K CA 0.075 56.402 56.287 0.066 0.000 0.973 228 K CB -0.055 32.501 32.500 0.094 0.000 0.767 228 K HN 0.145 nan 8.250 nan 0.000 0.475 229 F N 1.923 121.879 119.950 0.011 0.000 2.102 229 F HA -0.135 4.380 4.527 -0.020 0.000 0.298 229 F C 2.480 178.284 175.800 0.007 0.000 1.105 229 F CA 0.775 58.779 58.000 0.006 0.000 1.239 229 F CB -1.088 37.914 39.000 0.004 0.000 0.991 229 F HN 0.222 nan 8.300 nan 0.000 0.474 230 E N 0.538 120.863 120.200 0.208 0.000 2.097 230 E HA -0.307 4.031 4.350 -0.020 0.000 0.196 230 E C 2.229 178.881 176.600 0.087 0.000 1.000 230 E CA 1.735 58.204 56.400 0.115 0.000 0.804 230 E CB -0.023 29.721 29.700 0.073 0.000 0.740 230 E HN 0.144 nan 8.360 nan 0.000 0.454 231 K N 0.506 120.959 120.400 0.087 0.000 2.057 231 K HA -0.063 4.246 4.320 -0.020 0.000 0.206 231 K C 1.840 178.482 176.600 0.070 0.000 1.050 231 K CA 1.447 57.774 56.287 0.067 0.000 0.935 231 K CB -0.491 32.046 32.500 0.061 0.000 0.715 231 K HN 0.194 nan 8.250 nan 0.000 0.439 232 A N 0.679 123.553 122.820 0.089 0.000 1.908 232 A HA -0.183 4.125 4.320 -0.020 0.000 0.218 232 A C 2.092 179.695 177.584 0.032 0.000 1.181 232 A CA 1.984 54.056 52.037 0.059 0.000 0.627 232 A CB -0.542 18.493 19.000 0.057 0.000 0.818 232 A HN 0.321 nan 8.150 nan 0.000 0.445 233 M N -0.480 119.141 119.600 0.036 0.000 2.213 233 M HA -0.103 4.365 4.480 -0.020 0.000 0.263 233 M C 2.417 178.733 176.300 0.027 0.000 1.062 233 M CA 1.512 56.823 55.300 0.020 0.000 1.105 233 M CB -1.525 31.092 32.600 0.027 0.000 1.385 233 M HN 0.507 nan 8.290 nan 0.000 0.417 234 A N 0.243 123.086 122.820 0.037 0.000 1.929 234 A HA -0.028 4.280 4.320 -0.020 0.000 0.216 234 A C 2.177 179.786 177.584 0.042 0.000 1.176 234 A CA 1.620 53.679 52.037 0.036 0.000 0.628 234 A CB -0.892 18.130 19.000 0.037 0.000 0.816 234 A HN 0.399 nan 8.150 nan 0.000 0.444 235 V N -3.872 116.071 119.914 0.048 0.000 3.041 235 V HA 0.453 4.561 4.120 -0.020 0.000 0.260 235 V C 1.394 177.520 176.094 0.054 0.000 1.105 235 V CA 1.590 63.926 62.300 0.061 0.000 1.125 235 V CB -0.256 31.610 31.823 0.071 0.000 0.730 235 V HN 1.138 nan 8.190 nan 0.000 0.479 236 G N -0.956 107.864 108.800 0.035 0.000 3.272 236 G HA2 0.197 4.145 3.960 -0.020 0.000 0.219 236 G HA3 0.197 4.145 3.960 -0.020 0.000 0.219 236 G C 0.418 175.322 174.900 0.007 0.000 0.952 236 G CA 0.056 45.171 45.100 0.025 0.000 0.833 236 G HN 1.228 nan 8.290 nan 0.000 0.608 237 A N 0.853 123.671 122.820 -0.003 0.000 2.520 237 A HA 0.533 4.842 4.320 -0.020 0.000 0.235 237 A C 1.685 179.254 177.584 -0.026 0.000 1.065 237 A CA 1.671 53.692 52.037 -0.026 0.000 0.764 237 A CB 0.274 19.244 19.000 -0.050 0.000 1.002 237 A HN 1.200 nan 8.150 nan 0.000 0.502 238 T N -1.440 113.094 114.554 -0.034 0.000 3.037 238 T HA 0.284 4.623 4.350 -0.020 0.000 0.252 238 T C 0.346 175.017 174.700 -0.048 0.000 1.073 238 T CA 0.761 62.845 62.100 -0.027 0.000 1.091 238 T CB -0.273 68.587 68.868 -0.014 0.000 0.935 238 T HN 0.984 nan 8.240 nan 0.000 0.488 239 E N -0.828 119.321 120.200 -0.085 0.000 2.403 239 E HA 0.472 4.810 4.350 -0.020 0.000 0.280 239 E C -2.023 174.436 176.600 -0.234 0.000 1.101 239 E CA -1.129 55.194 56.400 -0.129 0.000 0.856 239 E CB 0.902 30.545 29.700 -0.095 0.000 1.303 239 E HN 0.170 nan 8.360 nan 0.000 0.441 240 C N 1.093 120.160 119.300 -0.389 0.000 2.898 240 C HA 0.876 5.324 4.460 -0.020 0.000 0.304 240 C C -0.352 174.197 174.990 -0.735 0.000 1.237 240 C CA -0.449 58.124 59.018 -0.742 0.000 1.529 240 C CB 0.689 27.549 27.740 -1.467 0.000 2.021 240 C HN 0.761 nan 8.230 nan 0.000 0.474 241 I N -0.725 119.481 120.570 -0.606 0.000 3.279 241 I HA 0.861 5.019 4.170 -0.020 0.000 0.315 241 I C -0.732 175.414 176.117 0.050 0.000 1.225 241 I CA -0.286 60.895 61.300 -0.198 0.000 0.947 241 I CB 1.959 39.894 38.000 -0.108 0.000 1.293 241 I HN 0.553 nan 8.210 nan 0.000 0.468 242 S N 1.115 116.921 115.700 0.176 0.000 2.526 242 S HA 0.628 5.086 4.470 -0.020 0.000 0.293 242 S C -2.272 172.389 174.600 0.103 0.000 1.092 242 S CA -1.474 56.846 58.200 0.200 0.000 0.980 242 S CB 1.883 65.222 63.200 0.231 0.000 1.048 242 S HN 0.558 nan 8.310 nan 0.000 0.483 243 P HA -0.020 nan 4.420 nan 0.000 0.217 243 P C 0.588 177.931 177.300 0.073 0.000 1.148 243 P CA 1.123 64.275 63.100 0.087 0.000 0.828 243 P CB 0.140 31.908 31.700 0.115 0.000 0.783 244 K N -0.965 119.479 120.400 0.073 0.000 2.486 244 K HA -0.042 4.267 4.320 -0.020 0.000 0.194 244 K C 1.037 177.667 176.600 0.051 0.000 1.033 244 K CA 0.574 56.894 56.287 0.056 0.000 1.004 244 K CB -0.348 32.182 32.500 0.049 0.000 0.798 244 K HN 0.069 nan 8.250 nan 0.000 0.495 245 D N -0.234 120.202 120.400 0.059 0.000 2.350 245 D HA -0.052 4.576 4.640 -0.020 0.000 0.216 245 D C 0.228 176.551 176.300 0.039 0.000 0.968 245 D CA 0.721 54.752 54.000 0.053 0.000 0.894 245 D CB 0.293 41.130 40.800 0.062 0.000 0.909 245 D HN -0.004 nan 8.370 nan 0.000 0.520 246 S N -2.007 113.715 115.700 0.037 0.000 2.565 246 S HA 0.293 4.751 4.470 -0.020 0.000 0.269 246 S C 0.726 175.343 174.600 0.030 0.000 1.153 246 S CA -0.447 57.771 58.200 0.029 0.000 0.835 246 S CB 1.321 64.537 63.200 0.026 0.000 1.122 246 S HN 0.012 nan 8.310 nan 0.000 0.462 247 T N 0.453 115.021 114.554 0.024 0.000 3.035 247 T HA 0.165 4.503 4.350 -0.020 0.000 0.259 247 T C 0.675 175.389 174.700 0.022 0.000 1.078 247 T CA 0.247 62.361 62.100 0.023 0.000 1.132 247 T CB -0.535 68.344 68.868 0.018 0.000 0.900 247 T HN 0.735 nan 8.240 nan 0.000 0.480 248 K N 2.271 122.683 120.400 0.020 0.000 2.382 248 K HA 0.316 4.624 4.320 -0.020 0.000 0.275 248 K C -2.908 173.707 176.600 0.025 0.000 1.009 248 K CA -1.723 54.575 56.287 0.018 0.000 0.970 248 K CB -0.487 32.021 32.500 0.014 0.000 0.934 248 K HN -0.046 nan 8.250 nan 0.000 0.479 249 P HA -0.148 nan 4.420 nan 0.000 0.264 249 P C 0.561 177.887 177.300 0.043 0.000 1.173 249 P CA -0.052 63.067 63.100 0.032 0.000 0.761 249 P CB 0.273 31.984 31.700 0.018 0.000 0.794 250 I N 3.511 124.124 120.570 0.071 0.000 2.264 250 I HA -0.285 3.873 4.170 -0.020 0.000 0.248 250 I C 1.945 178.116 176.117 0.090 0.000 1.111 250 I CA 2.082 63.439 61.300 0.096 0.000 1.382 250 I CB -0.823 37.284 38.000 0.177 0.000 1.060 250 I HN 0.390 nan 8.210 nan 0.000 0.418 251 S N -0.280 115.465 115.700 0.076 0.000 2.370 251 S HA -0.243 4.215 4.470 -0.020 0.000 0.226 251 S C 1.897 176.506 174.600 0.015 0.000 1.033 251 S CA 1.493 59.719 58.200 0.043 0.000 1.011 251 S CB -0.875 62.325 63.200 -0.000 0.000 0.852 251 S HN 0.630 nan 8.310 nan 0.000 0.457 252 E N 0.945 121.150 120.200 0.010 0.000 2.047 252 E HA -0.066 4.272 4.350 -0.020 0.000 0.191 252 E C 2.260 178.863 176.600 0.006 0.000 0.987 252 E CA 1.260 57.660 56.400 -0.000 0.000 0.799 252 E CB -0.452 29.248 29.700 0.000 0.000 0.752 252 E HN 0.406 nan 8.360 nan 0.000 0.449 253 V N 1.786 121.710 119.914 0.016 0.000 2.252 253 V HA -0.295 3.814 4.120 -0.020 0.000 0.249 253 V C 2.414 178.513 176.094 0.009 0.000 1.056 253 V CA 1.695 64.002 62.300 0.013 0.000 1.022 253 V CB -0.587 31.246 31.823 0.016 0.000 0.641 253 V HN 0.247 nan 8.190 nan 0.000 0.445 254 L N 0.036 121.269 121.223 0.017 0.000 2.042 254 L HA -0.190 4.139 4.340 -0.020 0.000 0.210 254 L C 2.755 179.633 176.870 0.013 0.000 1.076 254 L CA 1.893 56.743 54.840 0.016 0.000 0.749 254 L CB -0.716 41.368 42.059 0.043 0.000 0.893 254 L HN 0.411 nan 8.230 nan 0.000 0.432 255 S N -0.122 115.582 115.700 0.006 0.000 2.353 255 S HA -0.235 4.223 4.470 -0.020 0.000 0.222 255 S C 1.869 176.472 174.600 0.004 0.000 1.035 255 S CA 1.757 59.955 58.200 -0.004 0.000 1.025 255 S CB -0.147 63.036 63.200 -0.027 0.000 0.902 255 S HN 0.457 nan 8.310 nan 0.000 0.440 256 E N 0.426 120.628 120.200 0.002 0.000 2.085 256 E HA -0.168 4.170 4.350 -0.020 0.000 0.194 256 E C 2.253 178.857 176.600 0.008 0.000 0.994 256 E CA 1.641 58.043 56.400 0.005 0.000 0.801 256 E CB -0.256 29.446 29.700 0.003 0.000 0.743 256 E HN 0.554 nan 8.360 nan 0.000 0.453 257 M N 0.277 119.881 119.600 0.006 0.000 2.106 257 M HA -0.153 4.315 4.480 -0.020 0.000 0.259 257 M C 2.335 178.642 176.300 0.012 0.000 1.068 257 M CA 1.971 57.274 55.300 0.004 0.000 1.100 257 M CB -0.316 32.282 32.600 -0.004 0.000 1.351 257 M HN 0.217 nan 8.290 nan 0.000 0.404 258 T N -3.817 110.749 114.554 0.020 0.000 3.069 258 T HA 0.365 4.703 4.350 -0.020 0.000 0.252 258 T C 1.142 175.866 174.700 0.040 0.000 1.053 258 T CA 0.342 62.462 62.100 0.032 0.000 0.964 258 T CB 0.208 69.102 68.868 0.044 0.000 1.005 258 T HN 0.591 nan 8.240 nan 0.000 0.532 259 G N 2.447 111.266 108.800 0.032 0.000 2.256 259 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.272 259 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.272 259 G C 0.135 175.068 174.900 0.055 0.000 1.076 259 G CA 0.202 45.325 45.100 0.037 0.000 0.882 259 G HN 1.054 nan 8.290 nan 0.000 0.497 260 N N -0.495 118.231 118.700 0.044 0.000 2.696 260 N HA -0.213 4.515 4.740 -0.020 0.000 0.256 260 N C 0.088 175.683 175.510 0.141 0.000 1.031 260 N CA 1.655 54.734 53.050 0.050 0.000 0.730 260 N CB -1.361 37.141 38.487 0.025 0.000 0.894 260 N HN 0.930 nan 8.380 nan 0.000 0.544 261 N N 0.072 118.842 118.700 0.116 0.000 2.598 261 N HA 0.124 4.852 4.740 -0.020 0.000 0.295 261 N C -1.147 174.435 175.510 0.119 0.000 1.729 261 N CA -0.371 52.776 53.050 0.161 0.000 0.877 261 N CB 0.427 39.004 38.487 0.149 0.000 1.405 261 N HN 0.027 nan 8.380 nan 0.000 0.491 262 V N 1.562 121.516 119.914 0.067 0.000 2.338 262 V HA 0.222 4.331 4.120 -0.020 0.000 0.255 262 V C 1.623 177.719 176.094 0.002 0.000 1.082 262 V CA 0.045 62.377 62.300 0.052 0.000 0.951 262 V CB 0.665 32.511 31.823 0.039 0.000 1.102 262 V HN 0.462 nan 8.190 nan 0.000 0.489 263 G N 4.229 113.036 108.800 0.013 0.000 2.394 263 G HA2 -0.085 3.863 3.960 -0.020 0.000 0.215 263 G HA3 -0.085 3.863 3.960 -0.020 0.000 0.215 263 G C 0.197 174.750 174.900 -0.578 0.000 1.165 263 G CA 0.626 45.593 45.100 -0.221 0.000 0.784 263 G HN 0.556 nan 8.290 nan 0.000 0.535 264 Y N -0.189 120.133 120.300 0.037 0.000 2.477 264 Y HA 0.547 5.085 4.550 -0.019 0.000 0.347 264 Y C -0.131 175.730 175.900 -0.065 0.000 0.981 264 Y CA -1.022 57.031 58.100 -0.079 0.000 1.033 264 Y CB 2.301 40.723 38.460 -0.063 0.000 1.245 264 Y HN 0.046 nan 8.280 nan 0.000 0.455 265 T N -0.619 113.882 114.554 -0.088 0.000 2.893 265 T HA 0.793 5.132 4.350 -0.020 0.000 0.293 265 T C -1.331 173.278 174.700 -0.152 0.000 1.027 265 T CA -0.805 61.335 62.100 0.067 0.000 0.988 265 T CB 1.052 69.979 68.868 0.098 0.000 1.043 265 T HN 0.267 nan 8.240 nan 0.000 0.461 266 F N 0.935 121.034 119.950 0.247 0.000 2.518 266 F HA 0.521 5.037 4.527 -0.019 0.000 0.323 266 F C 0.323 176.248 175.800 0.207 0.000 1.129 266 F CA -1.036 57.074 58.000 0.183 0.000 0.920 266 F CB 2.058 41.143 39.000 0.141 0.000 1.160 266 F HN 0.556 nan 8.300 nan 0.000 0.440 267 E N 3.216 123.579 120.200 0.271 0.000 2.081 267 E HA 0.404 4.742 4.350 -0.020 0.000 0.281 267 E C -1.067 175.654 176.600 0.201 0.000 0.986 267 E CA -0.183 56.328 56.400 0.184 0.000 0.796 267 E CB 1.410 31.146 29.700 0.060 0.000 1.085 267 E HN 0.506 nan 8.360 nan 0.000 0.398 268 V N 6.729 126.773 119.914 0.216 0.000 2.454 268 V HA 0.300 4.408 4.120 -0.020 0.000 0.255 268 V C 0.708 176.876 176.094 0.123 0.000 1.009 268 V CA -0.156 62.237 62.300 0.156 0.000 1.149 268 V CB -0.305 31.604 31.823 0.142 0.000 1.418 268 V HN 0.646 nan 8.190 nan 0.000 0.567 269 I N 0.557 121.178 120.570 0.084 0.000 3.680 269 I HA 0.535 4.693 4.170 -0.020 0.000 0.261 269 I C 1.621 177.679 176.117 -0.098 0.000 1.121 269 I CA 0.651 61.953 61.300 0.004 0.000 1.429 269 I CB 0.955 38.961 38.000 0.009 0.000 1.719 269 I HN 0.503 nan 8.210 nan 0.000 0.413 270 G N 1.422 110.154 108.800 -0.113 0.000 2.151 270 G HA2 -0.106 3.842 3.960 -0.020 0.000 0.140 270 G HA3 -0.106 3.842 3.960 -0.020 0.000 0.140 270 G C -0.270 174.536 174.900 -0.157 0.000 1.020 270 G CA -0.627 44.401 45.100 -0.120 0.000 0.688 270 G HN 0.298 nan 8.290 nan 0.000 0.500 271 H N 0.002 119.109 119.070 0.062 0.000 2.472 271 H HA 0.511 5.055 4.556 -0.019 0.000 0.338 271 H C 1.658 177.008 175.328 0.038 0.000 1.133 271 H CA -0.595 55.481 56.048 0.046 0.000 1.216 271 H CB 1.628 31.427 29.762 0.060 0.000 1.497 271 H HN 0.024 nan 8.280 nan 0.000 0.500 272 L N 0.992 122.315 121.223 0.166 0.000 2.046 272 L HA -0.178 4.151 4.340 -0.020 0.000 0.208 272 L C 1.792 178.723 176.870 0.101 0.000 1.077 272 L CA 1.330 56.236 54.840 0.109 0.000 0.747 272 L CB -0.138 41.973 42.059 0.088 0.000 0.896 272 L HN 0.539 nan 8.230 nan 0.000 0.432 273 E N 0.063 120.323 120.200 0.100 0.000 2.085 273 E HA -0.197 4.141 4.350 -0.020 0.000 0.194 273 E C 2.165 178.795 176.600 0.051 0.000 0.994 273 E CA 2.059 58.499 56.400 0.067 0.000 0.801 273 E CB -0.465 29.265 29.700 0.050 0.000 0.743 273 E HN 0.558 nan 8.360 nan 0.000 0.453 274 T N -1.873 112.734 114.554 0.087 0.000 3.023 274 T HA 0.010 4.348 4.350 -0.020 0.000 0.266 274 T C 1.888 176.510 174.700 -0.130 0.000 1.093 274 T CA 0.616 62.721 62.100 0.007 0.000 1.129 274 T CB -0.117 68.829 68.868 0.130 0.000 0.899 274 T HN -0.003 nan 8.240 nan 0.000 0.491 275 M N 0.574 120.164 119.600 -0.017 0.000 2.117 275 M HA 0.118 4.587 4.480 -0.020 0.000 0.262 275 M C 2.159 178.422 176.300 -0.062 0.000 1.065 275 M CA 1.609 56.919 55.300 0.016 0.000 1.114 275 M CB -0.471 32.216 32.600 0.145 0.000 1.361 275 M HN 0.242 nan 8.290 nan 0.000 0.408 276 I N -0.186 120.347 120.570 -0.062 0.000 2.202 276 I HA -0.300 3.858 4.170 -0.020 0.000 0.242 276 I C 1.854 177.844 176.117 -0.212 0.000 1.091 276 I CA 1.094 62.303 61.300 -0.151 0.000 1.368 276 I CB -0.639 37.338 38.000 -0.040 0.000 1.058 276 I HN 0.246 nan 8.210 nan 0.000 0.410 277 D N 1.108 121.401 120.400 -0.178 0.000 2.182 277 D HA -0.162 4.467 4.640 -0.020 0.000 0.201 277 D C 2.191 178.260 176.300 -0.385 0.000 0.986 277 D CA 1.584 55.472 54.000 -0.186 0.000 0.847 277 D CB 0.019 40.770 40.800 -0.082 0.000 0.942 277 D HN 0.391 nan 8.370 nan 0.000 0.467 278 A N 0.527 122.964 122.820 -0.638 0.000 1.930 278 A HA -0.077 4.232 4.320 -0.020 0.000 0.215 278 A C 2.108 179.464 177.584 -0.380 0.000 1.176 278 A CA 0.568 52.149 52.037 -0.760 0.000 0.632 278 A CB -0.510 18.053 19.000 -0.729 0.000 0.819 278 A HN 0.202 nan 8.150 nan 0.000 0.445 279 L N 0.186 121.155 121.223 -0.424 0.000 1.955 279 L HA -0.072 4.256 4.340 -0.020 0.000 0.213 279 L C 2.616 179.271 176.870 -0.359 0.000 1.072 279 L CA 2.511 57.024 54.840 -0.545 0.000 0.755 279 L CB -0.954 40.535 42.059 -0.950 0.000 0.888 279 L HN 0.314 nan 8.230 nan 0.000 0.432 280 A N -1.770 120.876 122.820 -0.290 0.000 2.131 280 A HA -0.165 4.144 4.320 -0.020 0.000 0.220 280 A C 2.309 179.814 177.584 -0.133 0.000 1.158 280 A CA 1.838 53.763 52.037 -0.186 0.000 0.665 280 A CB -0.764 18.158 19.000 -0.130 0.000 0.795 280 A HN 0.583 nan 8.150 nan 0.000 0.460 281 S N -1.094 114.542 115.700 -0.108 0.000 2.478 281 S HA -0.006 4.453 4.470 -0.020 0.000 0.222 281 S C 1.102 175.681 174.600 -0.034 0.000 1.008 281 S CA 0.440 58.634 58.200 -0.009 0.000 0.928 281 S CB -0.697 62.599 63.200 0.159 0.000 0.781 281 S HN 0.858 nan 8.310 nan 0.000 0.518 282 C N 2.206 121.448 119.300 -0.097 0.000 2.520 282 C HA 0.449 4.897 4.460 -0.020 0.000 0.376 282 C C 0.700 175.594 174.990 -0.161 0.000 1.268 282 C CA -1.425 57.528 59.018 -0.109 0.000 2.414 282 C CB -0.581 27.075 27.740 -0.141 0.000 2.521 282 C HN 0.529 nan 8.230 nan 0.000 0.618 283 H N 3.999 122.888 119.070 -0.303 0.000 3.157 283 H HA -0.050 4.494 4.556 -0.020 0.000 0.299 283 H C 1.429 176.523 175.328 -0.390 0.000 0.961 283 H CA 1.284 57.062 56.048 -0.449 0.000 1.428 283 H CB 0.617 29.813 29.762 -0.943 0.000 1.459 283 H HN 0.975 nan 8.280 nan 0.000 0.566 284 M N 2.993 122.258 119.600 -0.559 0.000 2.255 284 M HA -0.225 4.243 4.480 -0.020 0.000 0.259 284 M C 1.186 177.395 176.300 -0.152 0.000 1.071 284 M CA 2.167 57.277 55.300 -0.317 0.000 1.074 284 M CB -0.175 32.238 32.600 -0.312 0.000 1.384 284 M HN 0.564 nan 8.290 nan 0.000 0.415 285 N N 0.206 118.922 118.700 0.026 0.000 2.607 285 N HA -0.047 4.681 4.740 -0.020 0.000 0.207 285 N C 1.331 176.895 175.510 0.092 0.000 1.040 285 N CA 0.670 53.773 53.050 0.089 0.000 0.947 285 N CB 0.140 38.738 38.487 0.184 0.000 1.293 285 N HN 0.635 nan 8.380 nan 0.000 0.446 286 Y N 0.120 120.462 120.300 0.070 0.000 2.485 286 Y HA 0.569 5.107 4.550 -0.020 0.000 0.260 286 Y C 0.742 176.552 175.900 -0.149 0.000 1.173 286 Y CA -1.018 57.011 58.100 -0.119 0.000 1.252 286 Y CB -0.553 37.758 38.460 -0.249 0.000 1.123 286 Y HN -0.145 nan 8.280 nan 0.000 0.524 287 G N 0.602 109.318 108.800 -0.139 0.000 2.476 287 G HA2 0.458 4.406 3.960 -0.020 0.000 0.269 287 G HA3 0.458 4.406 3.960 -0.020 0.000 0.269 287 G C -0.785 174.018 174.900 -0.161 0.000 1.195 287 G CA -0.356 44.635 45.100 -0.181 0.000 0.843 287 G HN 0.213 nan 8.290 nan 0.000 0.545 288 T N 0.047 114.468 114.554 -0.221 0.000 2.824 288 T HA 0.514 4.853 4.350 -0.020 0.000 0.282 288 T C -0.356 174.272 174.700 -0.120 0.000 0.993 288 T CA -0.331 61.697 62.100 -0.119 0.000 0.967 288 T CB 1.630 70.472 68.868 -0.044 0.000 0.960 288 T HN 0.465 nan 8.240 nan 0.000 0.441 289 S N 2.559 118.222 115.700 -0.061 0.000 2.566 289 S HA 0.561 5.019 4.470 -0.020 0.000 0.324 289 S C -0.452 174.188 174.600 0.066 0.000 1.081 289 S CA -0.592 57.573 58.200 -0.059 0.000 1.105 289 S CB 0.316 63.443 63.200 -0.122 0.000 0.981 289 S HN 0.492 nan 8.310 nan 0.000 0.464 290 V N 5.881 125.733 119.914 -0.104 0.000 2.383 290 V HA 0.383 4.491 4.120 -0.020 0.000 0.275 290 V C 0.008 176.161 176.094 0.098 0.000 1.036 290 V CA -0.730 61.566 62.300 -0.006 0.000 0.889 290 V CB 1.437 33.233 31.823 -0.045 0.000 0.985 290 V HN 0.674 nan 8.190 nan 0.000 0.459 291 V N 6.313 126.277 119.914 0.083 0.000 2.389 291 V HA 0.172 4.281 4.120 -0.020 0.000 0.264 291 V C 0.751 176.892 176.094 0.079 0.000 1.049 291 V CA 0.128 62.472 62.300 0.073 0.000 0.932 291 V CB 1.180 32.984 31.823 -0.032 0.000 1.011 291 V HN 0.756 nan 8.190 nan 0.000 0.475 292 V N 3.852 123.840 119.914 0.122 0.000 3.013 292 V HA 0.271 4.379 4.120 -0.020 0.000 0.238 292 V C 1.547 177.701 176.094 0.100 0.000 1.161 292 V CA 0.789 63.163 62.300 0.123 0.000 1.170 292 V CB -0.193 31.724 31.823 0.157 0.000 0.917 292 V HN 0.860 nan 8.190 nan 0.000 0.478 293 G N 0.963 109.820 108.800 0.095 0.000 2.432 293 G HA2 0.340 4.289 3.960 -0.020 0.000 0.239 293 G HA3 0.340 4.289 3.960 -0.020 0.000 0.239 293 G C -0.379 174.555 174.900 0.057 0.000 1.291 293 G CA 0.044 45.192 45.100 0.080 0.000 0.863 293 G HN 0.115 nan 8.290 nan 0.000 0.560 294 V N 5.780 125.740 119.914 0.077 0.000 2.455 294 V HA 0.206 4.314 4.120 -0.020 0.000 0.273 294 V C -1.298 174.772 176.094 -0.040 0.000 1.045 294 V CA -1.169 61.150 62.300 0.033 0.000 0.976 294 V CB 1.201 33.070 31.823 0.077 0.000 0.993 294 V HN 0.704 nan 8.190 nan 0.000 0.475 295 P HA 0.242 nan 4.420 nan 0.000 0.275 295 P C -2.546 174.704 177.300 -0.084 0.000 1.228 295 P CA -1.504 61.567 63.100 -0.049 0.000 0.786 295 P CB 0.256 31.937 31.700 -0.031 0.000 0.927 296 P HA -0.016 nan 4.420 nan 0.000 0.267 296 P C 0.277 177.551 177.300 -0.044 0.000 1.205 296 P CA 0.201 63.252 63.100 -0.082 0.000 0.765 296 P CB 0.228 31.910 31.700 -0.029 0.000 0.828 297 S N 1.894 117.569 115.700 -0.042 0.000 2.559 297 S HA 0.245 4.704 4.470 -0.020 0.000 0.282 297 S C 1.064 175.658 174.600 -0.010 0.000 1.336 297 S CA -0.004 58.182 58.200 -0.023 0.000 1.037 297 S CB -0.359 62.833 63.200 -0.015 0.000 0.853 297 S HN 0.837 nan 8.310 nan 0.000 0.523 298 A N -0.319 122.496 122.820 -0.009 0.000 2.798 298 A HA -0.187 4.121 4.320 -0.020 0.000 0.282 298 A C 0.111 177.697 177.584 0.004 0.000 1.464 298 A CA 1.443 53.479 52.037 -0.002 0.000 0.844 298 A CB -2.186 16.815 19.000 0.002 0.000 1.006 298 A HN 0.757 nan 8.150 nan 0.000 0.577 299 K N 0.129 120.531 120.400 0.004 0.000 2.307 299 K HA 0.647 4.955 4.320 -0.020 0.000 0.263 299 K C 0.160 176.771 176.600 0.017 0.000 0.973 299 K CA -0.391 55.904 56.287 0.013 0.000 0.846 299 K CB 0.678 33.188 32.500 0.016 0.000 1.100 299 K HN 0.397 nan 8.250 nan 0.000 0.438 300 M N 3.225 122.840 119.600 0.026 0.000 2.235 300 M HA 0.254 4.722 4.480 -0.020 0.000 0.351 300 M C -0.447 175.888 176.300 0.058 0.000 1.178 300 M CA -1.057 54.265 55.300 0.037 0.000 1.143 300 M CB 0.613 33.235 32.600 0.037 0.000 1.530 300 M HN 0.370 nan 8.290 nan 0.000 0.461 301 L N 3.118 124.389 121.223 0.080 0.000 2.282 301 L HA 0.477 4.805 4.340 -0.020 0.000 0.288 301 L C -0.523 176.467 176.870 0.201 0.000 1.033 301 L CA 0.324 55.242 54.840 0.129 0.000 0.807 301 L CB 1.276 43.411 42.059 0.128 0.000 1.209 301 L HN 0.683 nan 8.230 nan 0.000 0.423 302 T N 6.248 120.917 114.554 0.191 0.000 2.770 302 T HA 0.598 4.936 4.350 -0.020 0.000 0.283 302 T C -1.035 173.822 174.700 0.262 0.000 0.988 302 T CA -0.073 62.140 62.100 0.189 0.000 0.957 302 T CB 0.536 69.461 68.868 0.095 0.000 0.930 302 T HN 0.541 nan 8.240 nan 0.000 0.443 303 Y N 0.559 120.893 120.300 0.058 0.000 2.715 303 Y HA 0.750 5.288 4.550 -0.019 0.000 0.331 303 Y C -1.165 174.739 175.900 0.006 0.000 1.197 303 Y CA -1.901 56.214 58.100 0.025 0.000 1.079 303 Y CB 0.763 39.238 38.460 0.025 0.000 1.298 303 Y HN 0.356 nan 8.280 nan 0.000 0.477 304 D N 3.203 123.533 120.400 -0.117 0.000 2.347 304 D HA 0.314 4.942 4.640 -0.020 0.000 0.235 304 D C -1.695 174.392 176.300 -0.354 0.000 1.149 304 D CA -2.769 51.103 54.000 -0.213 0.000 0.850 304 D CB 1.410 42.168 40.800 -0.070 0.000 1.061 304 D HN 0.417 nan 8.370 nan 0.000 0.487 305 P HA -0.165 nan 4.420 nan 0.000 0.221 305 P C 1.407 178.692 177.300 -0.025 0.000 1.145 305 P CA 0.601 63.491 63.100 -0.350 0.000 0.795 305 P CB 0.196 31.725 31.700 -0.285 0.000 0.775 306 M N -1.016 118.568 119.600 -0.027 0.000 2.460 306 M HA -0.019 4.449 4.480 -0.020 0.000 0.263 306 M C 2.155 178.510 176.300 0.091 0.000 1.071 306 M CA 0.881 56.224 55.300 0.070 0.000 1.096 306 M CB -1.329 31.280 32.600 0.015 0.000 1.408 306 M HN 0.020 nan 8.290 nan 0.000 0.463 307 L N -1.016 120.237 121.223 0.051 0.000 2.109 307 L HA -0.184 4.144 4.340 -0.020 0.000 0.207 307 L C 2.292 179.168 176.870 0.009 0.000 1.086 307 L CA 0.558 55.401 54.840 0.004 0.000 0.760 307 L CB -0.518 41.530 42.059 -0.020 0.000 0.910 307 L HN 0.213 nan 8.230 nan 0.000 0.437 308 L N -1.167 120.128 121.223 0.119 0.000 2.102 308 L HA -0.113 4.216 4.340 -0.020 0.000 0.202 308 L C 2.311 179.241 176.870 0.101 0.000 1.076 308 L CA 1.263 56.177 54.840 0.124 0.000 0.761 308 L CB -0.529 41.704 42.059 0.290 0.000 0.921 308 L HN 0.083 nan 8.230 nan 0.000 0.444 309 F N 0.945 120.916 119.950 0.036 0.000 2.063 309 F HA -0.376 4.139 4.527 -0.020 0.000 0.298 309 F C 2.565 178.370 175.800 0.008 0.000 1.105 309 F CA 2.468 60.479 58.000 0.019 0.000 1.215 309 F CB -1.078 37.922 39.000 0.001 0.000 0.972 309 F HN 0.335 nan 8.300 nan 0.000 0.483 310 T N -2.321 112.124 114.554 -0.182 0.000 3.118 310 T HA 0.166 4.505 4.350 -0.020 0.000 0.269 310 T C 1.601 176.156 174.700 -0.241 0.000 1.166 310 T CA 1.034 62.975 62.100 -0.265 0.000 1.073 310 T CB -0.770 68.049 68.868 -0.082 0.000 0.884 310 T HN 0.961 nan 8.240 nan 0.000 0.550 311 G N 0.637 109.314 108.800 -0.206 0.000 2.260 311 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.179 311 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.179 311 G C 0.144 175.007 174.900 -0.061 0.000 1.002 311 G CA -0.525 44.501 45.100 -0.124 0.000 0.677 311 G HN 0.615 nan 8.290 nan 0.000 0.486 312 R N 1.093 121.553 120.500 -0.066 0.000 2.623 312 R HA 0.419 4.747 4.340 -0.020 0.000 0.271 312 R C -0.225 176.067 176.300 -0.013 0.000 1.043 312 R CA 0.769 56.829 56.100 -0.067 0.000 1.083 312 R CB 0.336 30.561 30.300 -0.126 0.000 0.974 312 R HN 0.145 nan 8.270 nan 0.000 0.436 313 T N 2.885 117.438 114.554 -0.000 0.000 2.767 313 T HA 0.184 4.522 4.350 -0.020 0.000 0.284 313 T C -1.088 173.693 174.700 0.135 0.000 0.973 313 T CA -0.337 61.800 62.100 0.061 0.000 0.996 313 T CB 0.610 69.502 68.868 0.041 0.000 0.927 313 T HN 0.404 nan 8.240 nan 0.000 0.456 314 W N 5.927 127.191 121.300 -0.060 0.000 2.538 314 W HA 0.554 5.202 4.660 -0.020 0.000 0.322 314 W C -0.754 175.727 176.519 -0.064 0.000 1.028 314 W CA -1.675 55.620 57.345 -0.084 0.000 1.228 314 W CB 0.793 30.188 29.460 -0.109 0.000 1.356 314 W HN 0.618 nan 8.180 nan 0.000 0.452 315 K N 3.858 124.297 120.400 0.066 0.000 2.532 315 K HA 0.836 5.144 4.320 -0.020 0.000 0.265 315 K C -0.056 176.474 176.600 -0.116 0.000 0.948 315 K CA -0.978 55.264 56.287 -0.074 0.000 0.842 315 K CB 1.645 34.143 32.500 -0.003 0.000 1.392 315 K HN 0.503 nan 8.250 nan 0.000 0.436 316 G N -0.016 108.704 108.800 -0.133 0.000 2.547 316 G HA2 0.476 4.425 3.960 -0.020 0.000 0.291 316 G HA3 0.476 4.425 3.960 -0.020 0.000 0.291 316 G C -1.142 173.747 174.900 -0.018 0.000 1.211 316 G CA -0.645 44.396 45.100 -0.098 0.000 0.950 316 G HN 0.634 nan 8.290 nan 0.000 0.504 317 C N 0.083 119.392 119.300 0.015 0.000 2.599 317 C HA 0.569 5.018 4.460 -0.020 0.000 0.354 317 C C -0.833 174.210 174.990 0.088 0.000 1.092 317 C CA -0.514 58.538 59.018 0.057 0.000 1.280 317 C CB 0.295 28.087 27.740 0.088 0.000 1.829 317 C HN 0.524 nan 8.230 nan 0.000 0.454 318 V N 7.274 127.250 119.914 0.105 0.000 2.409 318 V HA 0.523 4.632 4.120 -0.020 0.000 0.291 318 V C 0.287 176.542 176.094 0.268 0.000 1.020 318 V CA -0.314 62.088 62.300 0.170 0.000 0.848 318 V CB 1.304 33.197 31.823 0.117 0.000 0.990 318 V HN 0.920 nan 8.190 nan 0.000 0.430 319 F N 5.084 125.120 119.950 0.144 0.000 3.027 319 F HA -0.233 4.281 4.527 -0.021 0.000 0.276 319 F C 1.399 177.222 175.800 0.039 0.000 0.967 319 F CA 1.155 59.225 58.000 0.116 0.000 0.929 319 F CB -0.935 38.020 39.000 -0.074 0.000 0.873 319 F HN 1.067 nan 8.300 nan 0.000 0.787 320 G N 0.681 109.522 108.800 0.070 0.000 2.361 320 G HA2 0.101 4.049 3.960 -0.020 0.000 0.294 320 G HA3 0.101 4.049 3.960 -0.020 0.000 0.294 320 G C 1.973 176.819 174.900 -0.090 0.000 1.004 320 G CA 1.304 46.365 45.100 -0.065 0.000 0.870 320 G HN 2.461 nan 8.290 nan 0.000 0.510 321 G N -1.951 106.840 108.800 -0.015 0.000 2.179 321 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.257 321 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.257 321 G C 0.392 175.264 174.900 -0.045 0.000 1.010 321 G CA 0.603 45.693 45.100 -0.017 0.000 0.736 321 G HN 1.354 nan 8.290 nan 0.000 0.513 322 L N -0.686 120.481 121.223 -0.093 0.000 2.357 322 L HA 0.454 4.782 4.340 -0.020 0.000 0.273 322 L C 0.796 177.692 176.870 0.042 0.000 1.080 322 L CA -0.687 54.097 54.840 -0.093 0.000 0.803 322 L CB 1.101 42.974 42.059 -0.309 0.000 1.174 322 L HN -0.026 nan 8.230 nan 0.000 0.443 323 K N 1.447 121.863 120.400 0.026 0.000 2.206 323 K HA 0.085 4.393 4.320 -0.020 0.000 0.268 323 K C 1.204 177.844 176.600 0.067 0.000 1.111 323 K CA -0.114 56.197 56.287 0.040 0.000 0.955 323 K CB 0.920 33.431 32.500 0.018 0.000 1.406 323 K HN 0.786 nan 8.250 nan 0.000 0.427 324 S N 3.065 118.839 115.700 0.123 0.000 2.407 324 S HA -0.329 4.129 4.470 -0.020 0.000 0.244 324 S C 1.691 176.348 174.600 0.096 0.000 1.077 324 S CA 1.293 59.594 58.200 0.169 0.000 1.159 324 S CB -0.243 62.989 63.200 0.052 0.000 1.045 324 S HN 0.616 nan 8.310 nan 0.000 0.438 325 R N 1.172 121.698 120.500 0.043 0.000 2.237 325 R HA 0.035 4.364 4.340 -0.020 0.000 0.219 325 R C 1.431 177.753 176.300 0.037 0.000 1.080 325 R CA 1.460 57.580 56.100 0.034 0.000 0.995 325 R CB -0.353 29.956 30.300 0.014 0.000 0.875 325 R HN 0.626 nan 8.270 nan 0.000 0.462 326 D N -0.337 120.085 120.400 0.037 0.000 2.338 326 D HA -0.052 4.577 4.640 -0.020 0.000 0.224 326 D C 1.191 177.515 176.300 0.040 0.000 0.967 326 D CA 0.658 54.678 54.000 0.033 0.000 0.896 326 D CB 0.193 41.007 40.800 0.024 0.000 1.028 326 D HN 0.016 nan 8.370 nan 0.000 0.493 327 D N 0.085 120.509 120.400 0.040 0.000 2.137 327 D HA -0.050 4.579 4.640 -0.020 0.000 0.202 327 D C 2.246 178.577 176.300 0.053 0.000 0.970 327 D CA 0.378 54.397 54.000 0.032 0.000 0.837 327 D CB -0.314 40.478 40.800 -0.013 0.000 0.981 327 D HN 0.011 nan 8.370 nan 0.000 0.475 328 V N 1.954 121.917 119.914 0.081 0.000 2.282 328 V HA -0.217 3.891 4.120 -0.020 0.000 0.249 328 V C -0.640 175.516 176.094 0.104 0.000 1.057 328 V CA 1.966 64.334 62.300 0.114 0.000 1.032 328 V CB -1.394 30.525 31.823 0.161 0.000 0.645 328 V HN 0.147 nan 8.190 nan 0.000 0.447 329 P HA -0.130 nan 4.420 nan 0.000 0.218 329 P C 1.560 178.913 177.300 0.087 0.000 1.149 329 P CA 1.376 64.523 63.100 0.077 0.000 0.817 329 P CB -0.027 31.709 31.700 0.059 0.000 0.785 330 K N -0.841 119.612 120.400 0.089 0.000 2.062 330 K HA 0.002 4.310 4.320 -0.020 0.000 0.205 330 K C 2.068 178.760 176.600 0.154 0.000 1.051 330 K CA 0.890 57.238 56.287 0.102 0.000 0.941 330 K CB -0.660 31.891 32.500 0.086 0.000 0.719 330 K HN 0.132 nan 8.250 nan 0.000 0.440 331 L N 0.847 122.174 121.223 0.173 0.000 2.083 331 L HA -0.206 4.122 4.340 -0.020 0.000 0.209 331 L C 2.310 179.383 176.870 0.339 0.000 1.083 331 L CA 0.996 56.005 54.840 0.283 0.000 0.752 331 L CB -0.320 41.878 42.059 0.232 0.000 0.899 331 L HN 0.034 nan 8.230 nan 0.000 0.433 332 V N -0.510 119.531 119.914 0.213 0.000 2.261 332 V HA -0.306 3.803 4.120 -0.020 0.000 0.246 332 V C 2.532 178.728 176.094 0.170 0.000 1.047 332 V CA 2.414 64.820 62.300 0.176 0.000 1.015 332 V CB -0.612 31.278 31.823 0.111 0.000 0.642 332 V HN 0.492 nan 8.190 nan 0.000 0.446 333 T N -0.592 114.035 114.554 0.122 0.000 2.759 333 T HA -0.240 4.098 4.350 -0.020 0.000 0.269 333 T C 1.782 176.512 174.700 0.050 0.000 1.042 333 T CA 1.780 63.925 62.100 0.075 0.000 1.140 333 T CB -0.251 68.655 68.868 0.064 0.000 0.864 333 T HN 0.576 nan 8.240 nan 0.000 0.455 334 E N -0.095 120.170 120.200 0.108 0.000 2.106 334 E HA -0.027 4.311 4.350 -0.020 0.000 0.192 334 E C 1.770 178.265 176.600 -0.175 0.000 0.984 334 E CA 0.579 57.028 56.400 0.081 0.000 0.806 334 E CB -0.215 29.666 29.700 0.302 0.000 0.750 334 E HN 0.548 nan 8.360 nan 0.000 0.458 335 F N 1.268 120.970 119.950 -0.412 0.000 2.102 335 F HA -0.181 4.335 4.527 -0.018 0.000 0.298 335 F C 1.766 177.290 175.800 -0.460 0.000 1.105 335 F CA 1.264 58.765 58.000 -0.832 0.000 1.239 335 F CB 0.038 38.728 39.000 -0.516 0.000 0.991 335 F HN -0.082 nan 8.300 nan 0.000 0.474 336 L N 0.061 121.114 121.223 -0.283 0.000 2.549 336 L HA -0.041 4.287 4.340 -0.020 0.000 0.229 336 L C 2.141 178.851 176.870 -0.267 0.000 1.158 336 L CA 0.612 55.280 54.840 -0.287 0.000 0.842 336 L CB -0.934 41.081 42.059 -0.074 0.000 0.952 336 L HN 0.273 nan 8.230 nan 0.000 0.452 337 A N -0.599 122.069 122.820 -0.252 0.000 2.308 337 A HA 0.079 4.387 4.320 -0.020 0.000 0.217 337 A C 1.194 178.640 177.584 -0.231 0.000 1.216 337 A CA -0.135 51.795 52.037 -0.178 0.000 0.864 337 A CB -0.061 18.884 19.000 -0.091 0.000 0.902 337 A HN 0.364 nan 8.150 nan 0.000 0.499 338 K N -1.116 119.046 120.400 -0.396 0.000 3.281 338 K HA -0.189 4.119 4.320 -0.020 0.000 0.295 338 K C 0.716 177.145 176.600 -0.286 0.000 1.233 338 K CA 0.900 56.945 56.287 -0.403 0.000 0.866 338 K CB -0.962 31.377 32.500 -0.269 0.000 1.265 338 K HN 0.357 nan 8.250 nan 0.000 0.482 339 K N 0.076 120.313 120.400 -0.272 0.000 2.097 339 K HA -0.077 4.232 4.320 -0.020 0.000 0.206 339 K C 1.063 177.740 176.600 0.130 0.000 1.049 339 K CA 1.659 57.937 56.287 -0.016 0.000 0.933 339 K CB -0.186 32.408 32.500 0.157 0.000 0.717 339 K HN 0.433 nan 8.250 nan 0.000 0.442 340 F N -1.355 118.575 119.950 -0.033 0.000 2.643 340 F HA 0.501 5.015 4.527 -0.022 0.000 0.314 340 F C -1.198 174.575 175.800 -0.046 0.000 1.096 340 F CA -2.007 55.986 58.000 -0.013 0.000 0.953 340 F CB 1.041 40.036 39.000 -0.007 0.000 1.345 340 F HN -0.277 nan 8.300 nan 0.000 0.468 341 D N 1.206 121.718 120.400 0.187 0.000 2.425 341 D HA 0.452 5.080 4.640 -0.020 0.000 0.240 341 D C 0.111 176.510 176.300 0.166 0.000 1.080 341 D CA -0.449 53.618 54.000 0.112 0.000 0.836 341 D CB 1.434 42.262 40.800 0.048 0.000 1.125 341 D HN 0.680 nan 8.370 nan 0.000 0.525 342 L N 2.572 123.923 121.223 0.214 0.000 2.341 342 L HA 0.043 4.371 4.340 -0.020 0.000 0.214 342 L C 1.358 178.247 176.870 0.032 0.000 1.115 342 L CA 0.195 55.055 54.840 0.033 0.000 0.820 342 L CB -0.101 41.858 42.059 -0.167 0.000 0.944 342 L HN 0.484 nan 8.230 nan 0.000 0.452 343 D N 0.342 120.782 120.400 0.067 0.000 2.172 343 D HA -0.284 4.345 4.640 -0.020 0.000 0.196 343 D C 2.089 178.400 176.300 0.018 0.000 0.999 343 D CA 1.367 55.388 54.000 0.034 0.000 0.856 343 D CB -0.009 40.811 40.800 0.034 0.000 0.934 343 D HN 0.250 nan 8.370 nan 0.000 0.453 344 Q N 0.006 119.825 119.800 0.031 0.000 2.181 344 Q HA -0.061 4.267 4.340 -0.020 0.000 0.205 344 Q C 2.156 178.171 176.000 0.026 0.000 0.980 344 Q CA 0.809 56.629 55.803 0.028 0.000 0.862 344 Q CB -0.145 28.621 28.738 0.047 0.000 0.905 344 Q HN 0.345 nan 8.270 nan 0.000 0.429 345 L N -0.570 120.673 121.223 0.033 0.000 2.395 345 L HA 0.095 4.423 4.340 -0.020 0.000 0.218 345 L C 0.215 177.096 176.870 0.019 0.000 1.130 345 L CA 0.023 54.886 54.840 0.038 0.000 0.826 345 L CB 0.065 42.159 42.059 0.057 0.000 0.941 345 L HN 0.096 nan 8.230 nan 0.000 0.451 346 I N 0.296 120.867 120.570 0.001 0.000 2.291 346 I HA 0.036 4.194 4.170 -0.020 0.000 0.290 346 I C 1.343 177.431 176.117 -0.048 0.000 1.050 346 I CA -0.093 61.202 61.300 -0.009 0.000 1.245 346 I CB 1.357 39.351 38.000 -0.010 0.000 1.405 346 I HN 0.065 nan 8.210 nan 0.000 0.478 347 T N 0.772 115.283 114.554 -0.072 0.000 3.044 347 T HA 0.133 4.471 4.350 -0.020 0.000 0.255 347 T C 0.439 174.826 174.700 -0.522 0.000 1.073 347 T CA 0.573 62.519 62.100 -0.256 0.000 1.125 347 T CB -0.118 68.607 68.868 -0.239 0.000 0.908 347 T HN 0.513 nan 8.240 nan 0.000 0.480 348 H N -0.655 118.402 119.070 -0.022 0.000 2.894 348 H HA 0.687 5.229 4.556 -0.023 0.000 0.367 348 H C -1.594 173.713 175.328 -0.035 0.000 1.144 348 H CA -0.866 55.164 56.048 -0.030 0.000 1.180 348 H CB 2.343 32.081 29.762 -0.039 0.000 1.758 348 H HN -0.003 nan 8.280 nan 0.000 0.541 349 V N 4.356 124.321 119.914 0.084 0.000 2.443 349 V HA 0.396 4.504 4.120 -0.020 0.000 0.293 349 V C -0.639 175.462 176.094 0.011 0.000 1.021 349 V CA -0.487 61.830 62.300 0.028 0.000 0.848 349 V CB 1.183 33.013 31.823 0.011 0.000 0.998 349 V HN 0.507 nan 8.190 nan 0.000 0.424 350 L N 6.276 127.484 121.223 -0.026 0.000 2.333 350 L HA 0.675 5.003 4.340 -0.020 0.000 0.263 350 L C -2.504 174.305 176.870 -0.103 0.000 1.014 350 L CA -2.051 52.751 54.840 -0.064 0.000 0.820 350 L CB 3.447 45.450 42.059 -0.094 0.000 1.352 350 L HN 0.372 nan 8.230 nan 0.000 0.421 351 P HA 0.024 nan 4.420 nan 0.000 0.279 351 P C 0.626 177.789 177.300 -0.229 0.000 1.239 351 P CA -0.308 62.708 63.100 -0.140 0.000 0.789 351 P CB 0.797 32.436 31.700 -0.100 0.000 0.933 352 F N 3.879 123.547 119.950 -0.470 0.000 2.135 352 F HA -0.303 4.161 4.527 -0.105 0.000 0.300 352 F C 1.719 177.282 175.800 -0.395 0.000 1.074 352 F CA 2.099 59.737 58.000 -0.604 0.000 1.262 352 F CB -0.595 37.744 39.000 -1.101 0.000 1.013 352 F HN 0.241 nan 8.300 nan 0.000 0.489 353 K N 0.154 120.278 120.400 -0.461 0.000 2.209 353 K HA -0.145 4.163 4.320 -0.020 0.000 0.204 353 K C 1.510 177.861 176.600 -0.415 0.000 1.048 353 K CA 1.363 57.397 56.287 -0.421 0.000 0.940 353 K CB -0.247 32.144 32.500 -0.182 0.000 0.729 353 K HN 0.139 nan 8.250 nan 0.000 0.451 354 K N 0.882 121.070 120.400 -0.353 0.000 2.546 354 K HA 0.148 4.456 4.320 -0.020 0.000 0.198 354 K C 1.258 177.675 176.600 -0.305 0.000 1.028 354 K CA -0.069 56.057 56.287 -0.269 0.000 1.150 354 K CB -0.162 32.227 32.500 -0.185 0.000 0.876 354 K HN 0.144 nan 8.250 nan 0.000 0.508 355 I N -0.198 120.077 120.570 -0.492 0.000 2.145 355 I HA -0.430 3.729 4.170 -0.020 0.000 0.244 355 I C 2.076 178.090 176.117 -0.172 0.000 1.075 355 I CA 1.513 62.522 61.300 -0.485 0.000 1.332 355 I CB -0.102 37.343 38.000 -0.924 0.000 1.033 355 I HN 0.227 nan 8.210 nan 0.000 0.410 356 S N 0.100 115.694 115.700 -0.178 0.000 2.383 356 S HA -0.287 4.171 4.470 -0.020 0.000 0.229 356 S C 1.873 176.484 174.600 0.019 0.000 1.030 356 S CA 1.950 60.128 58.200 -0.037 0.000 1.002 356 S CB -0.354 62.810 63.200 -0.060 0.000 0.829 356 S HN 0.627 nan 8.310 nan 0.000 0.467 357 E N 0.790 120.957 120.200 -0.054 0.000 2.051 357 E HA -0.009 4.330 4.350 -0.020 0.000 0.192 357 E C 2.092 178.654 176.600 -0.064 0.000 0.991 357 E CA 1.689 58.049 56.400 -0.067 0.000 0.799 357 E CB -1.195 28.439 29.700 -0.110 0.000 0.748 357 E HN 0.455 nan 8.360 nan 0.000 0.449 358 G N -0.483 108.276 108.800 -0.069 0.000 2.469 358 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.219 358 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.219 358 G C 1.358 176.209 174.900 -0.082 0.000 1.150 358 G CA 1.050 46.087 45.100 -0.104 0.000 0.763 358 G HN 0.324 nan 8.290 nan 0.000 0.561 359 F N 0.745 120.649 119.950 -0.076 0.000 2.407 359 F HA 0.113 4.622 4.527 -0.029 0.000 0.299 359 F C 2.502 178.294 175.800 -0.013 0.000 1.097 359 F CA 1.199 59.196 58.000 -0.005 0.000 1.422 359 F CB -0.013 39.028 39.000 0.068 0.000 1.067 359 F HN 0.281 nan 8.300 nan 0.000 0.539 360 E N 0.613 120.882 120.200 0.115 0.000 2.072 360 E HA -0.156 4.182 4.350 -0.020 0.000 0.190 360 E C 2.188 178.786 176.600 -0.004 0.000 0.982 360 E CA 0.931 57.359 56.400 0.047 0.000 0.803 360 E CB -0.155 29.550 29.700 0.009 0.000 0.755 360 E HN 0.379 nan 8.360 nan 0.000 0.453 361 L N 0.727 121.915 121.223 -0.060 0.000 2.083 361 L HA -0.170 4.158 4.340 -0.020 0.000 0.209 361 L C 2.695 179.535 176.870 -0.050 0.000 1.083 361 L CA 0.462 55.247 54.840 -0.092 0.000 0.752 361 L CB -0.443 41.480 42.059 -0.226 0.000 0.899 361 L HN 0.274 nan 8.230 nan 0.000 0.433 362 L N 0.190 121.374 121.223 -0.066 0.000 1.994 362 L HA -0.191 4.137 4.340 -0.020 0.000 0.208 362 L C 2.145 179.008 176.870 -0.011 0.000 1.071 362 L CA 1.873 56.676 54.840 -0.061 0.000 0.745 362 L CB -0.775 41.192 42.059 -0.153 0.000 0.892 362 L HN 0.243 nan 8.230 nan 0.000 0.431 363 N N -0.572 118.137 118.700 0.015 0.000 2.573 363 N HA -0.079 4.650 4.740 -0.020 0.000 0.187 363 N C 1.356 176.888 175.510 0.036 0.000 1.107 363 N CA 1.114 54.190 53.050 0.044 0.000 0.918 363 N CB -0.051 38.481 38.487 0.076 0.000 0.966 363 N HN 0.623 nan 8.380 nan 0.000 0.448 364 S N -1.793 113.919 115.700 0.020 0.000 2.559 364 S HA 0.310 4.769 4.470 -0.020 0.000 0.226 364 S C 1.274 175.882 174.600 0.014 0.000 1.000 364 S CA 0.212 58.422 58.200 0.016 0.000 0.948 364 S CB 0.757 63.961 63.200 0.006 0.000 0.870 364 S HN 0.252 nan 8.310 nan 0.000 0.497 365 G N 1.711 110.522 108.800 0.017 0.000 2.147 365 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.244 365 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.244 365 G C 0.407 175.320 174.900 0.023 0.000 1.005 365 G CA 0.458 45.569 45.100 0.019 0.000 0.713 365 G HN 0.577 nan 8.290 nan 0.000 0.515 366 Q N -0.301 119.516 119.800 0.028 0.000 2.319 366 Q HA 0.317 4.645 4.340 -0.020 0.000 0.202 366 Q C 0.875 176.956 176.000 0.135 0.000 0.896 366 Q CA 0.816 56.653 55.803 0.058 0.000 0.942 366 Q CB 0.604 29.363 28.738 0.036 0.000 1.083 366 Q HN 0.840 nan 8.270 nan 0.000 0.510 367 S N -1.575 114.186 115.700 0.102 0.000 2.556 367 S HA 0.482 4.940 4.470 -0.020 0.000 0.271 367 S C -0.119 174.528 174.600 0.079 0.000 1.135 367 S CA -0.836 57.458 58.200 0.158 0.000 0.858 367 S CB 1.318 64.618 63.200 0.166 0.000 1.114 367 S HN -0.104 nan 8.310 nan 0.000 0.468 368 I N 0.436 121.050 120.570 0.074 0.000 5.672 368 I HA 0.433 4.591 4.170 -0.020 0.000 0.229 368 I C 0.849 176.989 176.117 0.039 0.000 0.911 368 I CA 0.020 61.349 61.300 0.048 0.000 1.682 368 I CB -0.575 37.451 38.000 0.042 0.000 1.427 368 I HN 0.588 nan 8.210 nan 0.000 0.459 369 R N 1.357 121.880 120.500 0.038 0.000 2.312 369 R HA 0.432 4.760 4.340 -0.020 0.000 0.311 369 R C -1.008 175.314 176.300 0.038 0.000 1.004 369 R CA -0.132 55.984 56.100 0.026 0.000 0.902 369 R CB 0.941 31.258 30.300 0.029 0.000 1.073 369 R HN 0.335 nan 8.270 nan 0.000 0.457 370 T N 2.410 116.970 114.554 0.011 0.000 2.786 370 T HA 0.359 4.697 4.350 -0.020 0.000 0.283 370 T C -0.165 174.532 174.700 -0.006 0.000 0.992 370 T CA -0.505 61.605 62.100 0.018 0.000 0.954 370 T CB 1.784 70.628 68.868 -0.041 0.000 0.934 370 T HN 0.117 nan 8.240 nan 0.000 0.440 371 V N 4.903 124.822 119.914 0.009 0.000 2.472 371 V HA 0.470 4.578 4.120 -0.020 0.000 0.290 371 V C -0.109 175.975 176.094 -0.016 0.000 1.037 371 V CA -0.849 61.458 62.300 0.011 0.000 0.908 371 V CB 1.442 33.276 31.823 0.019 0.000 0.985 371 V HN 0.725 nan 8.190 nan 0.000 0.454 372 L N 3.801 125.014 121.223 -0.016 0.000 2.307 372 L HA 0.561 4.889 4.340 -0.020 0.000 0.284 372 L C 0.223 177.066 176.870 -0.044 0.000 1.023 372 L CA -0.013 54.779 54.840 -0.080 0.000 0.810 372 L CB 1.913 43.900 42.059 -0.121 0.000 1.231 372 L HN 0.671 nan 8.230 nan 0.000 0.423 373 T N 1.862 116.353 114.554 -0.104 0.000 2.940 373 T HA 0.670 5.008 4.350 -0.020 0.000 0.288 373 T C -0.592 173.990 174.700 -0.196 0.000 1.033 373 T CA -0.208 61.864 62.100 -0.048 0.000 1.033 373 T CB 0.845 69.714 68.868 0.001 0.000 1.079 373 T HN 0.195 nan 8.240 nan 0.000 0.496 374 F N 0.000 119.952 119.950 0.004 0.000 2.286 374 F HA 0.000 4.559 4.527 0.053 0.000 0.279 374 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 374 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574