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 1agn_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 MNTSTFTEYT 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 3.927 3.960 -0.056 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 T N -1.243 113.283 114.554 -0.047 0.000 3.037 2 T HA 0.449 4.766 4.350 -0.056 0.000 0.252 2 T C 1.570 176.224 174.700 -0.076 0.000 1.073 2 T CA 1.168 63.221 62.100 -0.078 0.000 1.091 2 T CB 0.130 68.916 68.868 -0.136 0.000 0.935 2 T HN 1.670 nan 8.240 nan 0.000 0.488 3 A N 1.480 124.267 122.820 -0.056 0.000 2.569 3 A HA 0.489 4.776 4.320 -0.056 0.000 0.288 3 A C 1.636 179.197 177.584 -0.040 0.000 1.326 3 A CA 0.447 52.456 52.037 -0.046 0.000 0.978 3 A CB -1.532 17.450 19.000 -0.029 0.000 1.054 3 A HN 1.199 nan 8.150 nan 0.000 0.558 4 G N 1.672 110.445 108.800 -0.046 0.000 2.421 4 G HA2 -0.126 3.801 3.960 -0.056 0.000 0.188 4 G HA3 -0.126 3.801 3.960 -0.056 0.000 0.188 4 G C 0.088 174.965 174.900 -0.039 0.000 1.001 4 G CA 0.026 45.104 45.100 -0.036 0.000 0.693 4 G HN 1.168 nan 8.290 nan 0.000 0.479 5 K N 0.669 121.040 120.400 -0.049 0.000 2.328 5 K HA 0.807 5.093 4.320 -0.056 0.000 0.246 5 K C -0.091 176.474 176.600 -0.059 0.000 0.955 5 K CA -0.967 55.292 56.287 -0.045 0.000 0.817 5 K CB 2.971 35.449 32.500 -0.038 0.000 1.208 5 K HN 0.074 nan 8.250 nan 0.000 0.432 6 V N 3.029 122.917 119.914 -0.043 0.000 2.644 6 V HA -0.039 4.048 4.120 -0.056 0.000 0.305 6 V C 0.459 176.519 176.094 -0.056 0.000 1.053 6 V CA 0.504 62.779 62.300 -0.040 0.000 1.186 6 V CB -0.300 31.515 31.823 -0.014 0.000 0.895 6 V HN 0.587 nan 8.190 nan 0.000 0.490 7 I N 5.077 125.599 120.570 -0.079 0.000 2.437 7 I HA 0.459 4.596 4.170 -0.056 0.000 0.298 7 I C 0.104 176.212 176.117 -0.015 0.000 0.984 7 I CA -0.603 60.630 61.300 -0.112 0.000 1.214 7 I CB 1.612 39.426 38.000 -0.309 0.000 1.365 7 I HN 0.553 nan 8.210 nan 0.000 0.469 8 K N 5.508 125.918 120.400 0.017 0.000 2.221 8 K HA 0.699 4.986 4.320 -0.056 0.000 0.258 8 K C -0.985 175.686 176.600 0.119 0.000 0.944 8 K CA -0.379 55.951 56.287 0.071 0.000 0.823 8 K CB 1.576 34.112 32.500 0.060 0.000 1.113 8 K HN 0.907 nan 8.250 nan 0.000 0.431 9 C N 0.451 119.840 119.300 0.149 0.000 3.266 9 C HA 0.583 5.010 4.460 -0.056 0.000 0.369 9 C C -1.685 173.398 174.990 0.156 0.000 1.580 9 C CA -1.222 57.903 59.018 0.178 0.000 1.165 9 C CB 0.979 28.879 27.740 0.267 0.000 1.835 9 C HN 0.637 nan 8.230 nan 0.000 0.433 10 K N 1.208 121.708 120.400 0.166 0.000 2.118 10 K HA 0.813 5.099 4.320 -0.056 0.000 0.267 10 K C -0.237 176.475 176.600 0.187 0.000 0.991 10 K CA 0.293 56.712 56.287 0.220 0.000 0.916 10 K CB 1.580 34.282 32.500 0.337 0.000 1.041 10 K HN 1.355 nan 8.250 nan 0.000 0.455 11 A N 0.630 123.599 122.820 0.248 0.000 2.540 11 A HA 0.577 4.864 4.320 -0.056 0.000 0.297 11 A C -1.020 176.752 177.584 0.313 0.000 1.056 11 A CA -0.674 51.478 52.037 0.192 0.000 0.700 11 A CB 1.459 20.451 19.000 -0.014 0.000 1.280 11 A HN 0.571 nan 8.150 nan 0.000 0.398 12 A N 2.278 125.360 122.820 0.437 0.000 2.990 12 A HA 0.519 4.805 4.320 -0.056 0.000 0.282 12 A C 0.347 178.058 177.584 0.212 0.000 1.688 12 A CA -0.102 52.089 52.037 0.257 0.000 1.391 12 A CB -1.203 17.832 19.000 0.058 0.000 1.112 12 A HN 1.187 nan 8.150 nan 0.000 0.588 13 V N 1.351 121.308 119.914 0.071 0.000 3.051 13 V HA 0.192 4.278 4.120 -0.056 0.000 0.306 13 V C 0.185 176.179 176.094 -0.168 0.000 1.083 13 V CA -0.297 61.913 62.300 -0.149 0.000 1.104 13 V CB 1.199 32.776 31.823 -0.409 0.000 1.027 13 V HN 0.655 nan 8.190 nan 0.000 0.483 14 L N 2.440 123.462 121.223 -0.336 0.000 2.415 14 L HA 0.450 4.757 4.340 -0.056 0.000 0.268 14 L C -0.250 176.355 176.870 -0.442 0.000 0.984 14 L CA -0.056 54.572 54.840 -0.355 0.000 0.853 14 L CB 1.240 43.094 42.059 -0.342 0.000 1.215 14 L HN 0.728 nan 8.230 nan 0.000 0.419 15 W N 2.012 123.214 121.300 -0.163 0.000 2.409 15 W HA 0.115 4.740 4.660 -0.058 0.000 0.299 15 W C 0.977 177.363 176.519 -0.223 0.000 1.203 15 W CA 0.423 57.700 57.345 -0.114 0.000 1.298 15 W CB 0.348 29.768 29.460 -0.066 0.000 1.127 15 W HN 0.414 nan 8.180 nan 0.000 0.528 16 E N -0.757 119.320 120.200 -0.205 0.000 2.431 16 E HA 0.195 4.512 4.350 -0.056 0.000 0.268 16 E C -1.092 175.024 176.600 -0.807 0.000 0.953 16 E CA -0.975 55.184 56.400 -0.401 0.000 0.810 16 E CB 1.528 31.167 29.700 -0.103 0.000 1.369 16 E HN -0.252 nan 8.360 nan 0.000 0.440 17 Q N 0.871 120.323 119.800 -0.581 0.000 2.306 17 Q HA 0.099 4.405 4.340 -0.056 0.000 0.241 17 Q C -0.139 175.760 176.000 -0.168 0.000 0.948 17 Q CA 0.207 55.811 55.803 -0.331 0.000 0.886 17 Q CB 0.702 29.555 28.738 0.191 0.000 1.227 17 Q HN 0.592 nan 8.270 nan 0.000 0.457 18 K N 0.286 120.611 120.400 -0.124 0.000 3.495 18 K HA -0.297 3.990 4.320 -0.056 0.000 0.315 18 K C -0.556 175.969 176.600 -0.126 0.000 1.301 18 K CA 1.261 57.497 56.287 -0.085 0.000 0.985 18 K CB -0.446 32.038 32.500 -0.026 0.000 1.244 18 K HN 0.751 nan 8.250 nan 0.000 0.433 19 Q N 0.945 120.626 119.800 -0.198 0.000 2.230 19 Q HA 0.353 4.659 4.340 -0.056 0.000 0.248 19 Q C -2.373 173.466 176.000 -0.269 0.000 0.915 19 Q CA -2.025 53.670 55.803 -0.181 0.000 0.900 19 Q CB 1.372 30.016 28.738 -0.156 0.000 1.229 19 Q HN 0.070 nan 8.270 nan 0.000 0.439 20 P HA 0.132 nan 4.420 nan 0.000 0.276 20 P C -0.841 176.316 177.300 -0.238 0.000 1.244 20 P CA -0.162 62.795 63.100 -0.239 0.000 0.801 20 P CB 0.490 32.134 31.700 -0.094 0.000 1.006 21 F N -0.099 119.740 119.950 -0.186 0.000 2.490 21 F HA 0.282 4.788 4.527 -0.035 0.000 0.336 21 F C 1.553 177.290 175.800 -0.106 0.000 1.178 21 F CA 0.752 58.644 58.000 -0.179 0.000 1.301 21 F CB 0.285 39.110 39.000 -0.292 0.000 1.175 21 F HN 0.171 nan 8.300 nan 0.000 0.593 22 S N 1.933 117.734 115.700 0.168 0.000 2.720 22 S HA 0.492 4.929 4.470 -0.056 0.000 0.278 22 S C -0.946 173.722 174.600 0.115 0.000 1.172 22 S CA -0.681 57.593 58.200 0.124 0.000 1.019 22 S CB 0.134 63.451 63.200 0.196 0.000 1.049 22 S HN 0.383 nan 8.310 nan 0.000 0.483 23 I N 4.661 125.246 120.570 0.025 0.000 2.587 23 I HA 0.241 4.378 4.170 -0.056 0.000 0.284 23 I C 0.671 176.857 176.117 0.116 0.000 1.134 23 I CA 1.035 62.362 61.300 0.044 0.000 1.410 23 I CB 0.223 38.172 38.000 -0.084 0.000 1.392 23 I HN 0.612 nan 8.210 nan 0.000 0.545 24 E N 4.791 125.089 120.200 0.163 0.000 2.393 24 E HA 0.400 4.716 4.350 -0.056 0.000 0.273 24 E C -0.984 175.711 176.600 0.157 0.000 0.918 24 E CA -0.999 55.503 56.400 0.170 0.000 0.773 24 E CB 1.637 31.480 29.700 0.237 0.000 1.275 24 E HN 0.439 nan 8.360 nan 0.000 0.451 25 E N 1.856 122.143 120.200 0.144 0.000 2.259 25 E HA 0.255 4.572 4.350 -0.056 0.000 0.281 25 E C -0.268 176.412 176.600 0.133 0.000 1.037 25 E CA -0.052 56.426 56.400 0.131 0.000 0.854 25 E CB 0.651 30.416 29.700 0.110 0.000 1.051 25 E HN 0.303 nan 8.360 nan 0.000 0.409 26 I N -0.980 119.666 120.570 0.128 0.000 3.170 26 I HA 0.505 4.641 4.170 -0.056 0.000 0.312 26 I C -0.584 175.613 176.117 0.132 0.000 1.085 26 I CA -1.067 60.311 61.300 0.131 0.000 0.999 26 I CB 2.003 40.075 38.000 0.121 0.000 1.233 26 I HN 0.239 nan 8.210 nan 0.000 0.467 27 E N 2.252 122.534 120.200 0.137 0.000 2.121 27 E HA 0.356 4.673 4.350 -0.056 0.000 0.255 27 E C -1.245 175.426 176.600 0.118 0.000 0.906 27 E CA -0.677 55.787 56.400 0.106 0.000 0.745 27 E CB 1.948 31.696 29.700 0.079 0.000 1.155 27 E HN 0.430 nan 8.360 nan 0.000 0.424 28 V N 3.013 122.995 119.914 0.114 0.000 2.370 28 V HA 0.186 4.272 4.120 -0.056 0.000 0.257 28 V C 0.684 176.769 176.094 -0.016 0.000 1.064 28 V CA -0.533 61.818 62.300 0.085 0.000 0.975 28 V CB 0.161 32.053 31.823 0.115 0.000 1.067 28 V HN 0.664 nan 8.190 nan 0.000 0.485 29 A N 9.118 131.909 122.820 -0.047 0.000 2.498 29 A HA 0.480 4.767 4.320 -0.056 0.000 0.239 29 A C -1.617 175.925 177.584 -0.070 0.000 1.068 29 A CA -0.908 51.098 52.037 -0.052 0.000 0.766 29 A CB -0.170 18.798 19.000 -0.053 0.000 1.003 29 A HN 0.667 nan 8.150 nan 0.000 0.497 30 P HA 0.172 nan 4.420 nan 0.000 0.272 30 P C -2.587 174.679 177.300 -0.056 0.000 1.230 30 P CA -1.105 61.957 63.100 -0.063 0.000 0.788 30 P CB -0.341 31.325 31.700 -0.056 0.000 0.949 31 P HA 0.048 nan 4.420 nan 0.000 0.267 31 P C -0.057 177.221 177.300 -0.037 0.000 1.200 31 P CA 0.484 63.559 63.100 -0.041 0.000 0.772 31 P CB 0.966 32.649 31.700 -0.029 0.000 0.855 32 K N 0.306 120.684 120.400 -0.037 0.000 2.580 32 K HA 0.305 4.592 4.320 -0.056 0.000 0.287 32 K C 0.317 176.900 176.600 -0.028 0.000 1.005 32 K CA -0.489 55.778 56.287 -0.033 0.000 1.200 32 K CB -0.311 32.166 32.500 -0.037 0.000 1.568 32 K HN 0.452 nan 8.250 nan 0.000 0.685 33 T N 0.635 115.173 114.554 -0.027 0.000 2.902 33 T HA 0.097 4.414 4.350 -0.056 0.000 0.301 33 T C 0.182 174.868 174.700 -0.024 0.000 1.012 33 T CA -0.385 61.701 62.100 -0.023 0.000 1.151 33 T CB 0.520 69.375 68.868 -0.022 0.000 0.946 33 T HN 0.498 nan 8.240 nan 0.000 0.542 34 K N 0.174 120.563 120.400 -0.020 0.000 3.130 34 K HA -0.173 4.114 4.320 -0.056 0.000 0.282 34 K C 0.037 176.625 176.600 -0.019 0.000 1.145 34 K CA 1.291 57.567 56.287 -0.018 0.000 0.831 34 K CB -1.472 31.016 32.500 -0.020 0.000 1.226 34 K HN 0.924 nan 8.250 nan 0.000 0.478 35 E N -0.846 119.342 120.200 -0.020 0.000 2.232 35 E HA 0.596 4.912 4.350 -0.056 0.000 0.264 35 E C -0.657 175.937 176.600 -0.010 0.000 0.973 35 E CA -1.160 55.229 56.400 -0.018 0.000 0.849 35 E CB 2.174 31.857 29.700 -0.028 0.000 1.198 35 E HN -0.079 nan 8.360 nan 0.000 0.407 36 V N 1.364 121.277 119.914 -0.002 0.000 2.760 36 V HA 0.338 4.425 4.120 -0.056 0.000 0.309 36 V C -0.821 175.283 176.094 0.017 0.000 1.077 36 V CA -0.693 61.611 62.300 0.007 0.000 0.910 36 V CB 2.236 34.066 31.823 0.012 0.000 1.008 36 V HN 0.526 nan 8.190 nan 0.000 0.424 37 R N 4.391 124.902 120.500 0.018 0.000 2.295 37 R HA 0.737 5.044 4.340 -0.056 0.000 0.324 37 R C -1.253 175.091 176.300 0.074 0.000 0.968 37 R CA -0.363 55.759 56.100 0.038 0.000 0.837 37 R CB 1.016 31.318 30.300 0.003 0.000 1.133 37 R HN 0.684 nan 8.270 nan 0.000 0.450 38 I N 3.147 123.778 120.570 0.102 0.000 2.562 38 I HA 0.334 4.471 4.170 -0.056 0.000 0.301 38 I C -0.320 175.866 176.117 0.115 0.000 1.003 38 I CA -0.959 60.395 61.300 0.090 0.000 1.127 38 I CB 2.099 40.124 38.000 0.042 0.000 1.304 38 I HN 0.447 nan 8.210 nan 0.000 0.446 39 K N 6.011 126.435 120.400 0.041 0.000 2.281 39 K HA 0.402 4.689 4.320 -0.056 0.000 0.272 39 K C -0.813 175.611 176.600 -0.294 0.000 1.048 39 K CA -0.664 55.493 56.287 -0.217 0.000 0.898 39 K CB 0.716 33.152 32.500 -0.107 0.000 1.128 39 K HN 0.405 nan 8.250 nan 0.000 0.460 40 I N 6.911 127.193 120.570 -0.480 0.000 2.517 40 I HA -0.040 4.096 4.170 -0.056 0.000 0.285 40 I C 1.216 177.094 176.117 -0.397 0.000 1.106 40 I CA 0.236 61.272 61.300 -0.440 0.000 1.402 40 I CB 0.396 38.038 38.000 -0.597 0.000 1.399 40 I HN 0.793 nan 8.210 nan 0.000 0.535 41 L N 5.030 126.175 121.223 -0.130 0.000 2.221 41 L HA 0.270 4.577 4.340 -0.056 0.000 0.202 41 L C 0.937 177.901 176.870 0.155 0.000 1.074 41 L CA 0.531 55.375 54.840 0.008 0.000 0.795 41 L CB -0.113 41.956 42.059 0.017 0.000 0.960 41 L HN 0.715 nan 8.230 nan 0.000 0.458 42 A N -0.849 122.051 122.820 0.134 0.000 2.515 42 A HA 0.647 4.934 4.320 -0.056 0.000 0.298 42 A C -0.823 176.866 177.584 0.174 0.000 1.059 42 A CA -0.255 51.890 52.037 0.180 0.000 0.698 42 A CB 1.984 21.045 19.000 0.103 0.000 1.289 42 A HN -0.079 nan 8.150 nan 0.000 0.404 43 T N 0.636 115.320 114.554 0.217 0.000 3.071 43 T HA 0.604 4.921 4.350 -0.056 0.000 0.311 43 T C 0.127 174.945 174.700 0.198 0.000 1.042 43 T CA 0.367 62.597 62.100 0.217 0.000 1.028 43 T CB 0.828 69.905 68.868 0.347 0.000 1.068 43 T HN 1.620 nan 8.240 nan 0.000 0.451 44 G N 3.169 112.041 108.800 0.121 0.000 2.504 44 G HA2 0.638 4.564 3.960 -0.056 0.000 0.288 44 G HA3 0.638 4.564 3.960 -0.056 0.000 0.288 44 G C -0.320 174.637 174.900 0.096 0.000 1.182 44 G CA -0.749 44.396 45.100 0.075 0.000 0.894 44 G HN 0.853 nan 8.290 nan 0.000 0.521 45 I N 0.742 121.325 120.570 0.022 0.000 2.306 45 I HA 0.218 4.355 4.170 -0.056 0.000 0.288 45 I C 0.082 176.100 176.117 -0.164 0.000 1.036 45 I CA -0.468 60.797 61.300 -0.058 0.000 1.221 45 I CB 1.004 38.855 38.000 -0.248 0.000 1.385 45 I HN 0.299 nan 8.210 nan 0.000 0.472 46 C N 5.950 125.148 119.300 -0.170 0.000 2.366 46 C HA 0.375 4.801 4.460 -0.056 0.000 0.345 46 C C 2.013 176.912 174.990 -0.152 0.000 1.209 46 C CA -0.570 58.369 59.018 -0.132 0.000 2.050 46 C CB 1.382 29.081 27.740 -0.068 0.000 2.359 46 C HN 0.942 nan 8.230 nan 0.000 0.527 47 R N 1.827 122.232 120.500 -0.159 0.000 2.170 47 R HA -0.089 4.217 4.340 -0.056 0.000 0.242 47 R C 1.848 177.879 176.300 -0.447 0.000 1.145 47 R CA 2.664 58.603 56.100 -0.269 0.000 0.984 47 R CB -0.949 29.203 30.300 -0.247 0.000 0.869 47 R HN 0.930 nan 8.270 nan 0.000 0.455 48 T N 0.733 115.157 114.554 -0.217 0.000 2.746 48 T HA -0.105 4.212 4.350 -0.056 0.000 0.267 48 T C 1.070 175.841 174.700 0.119 0.000 1.039 48 T CA 1.533 63.601 62.100 -0.054 0.000 1.142 48 T CB -0.305 68.657 68.868 0.157 0.000 0.866 48 T HN 0.352 nan 8.240 nan 0.000 0.444 49 D N 1.162 121.639 120.400 0.129 0.000 2.123 49 D HA -0.131 4.475 4.640 -0.056 0.000 0.196 49 D C 1.885 178.367 176.300 0.303 0.000 0.992 49 D CA 1.288 55.360 54.000 0.119 0.000 0.833 49 D CB -0.409 40.495 40.800 0.174 0.000 0.954 49 D HN 0.430 nan 8.370 nan 0.000 0.455 50 D N -0.439 120.113 120.400 0.253 0.000 2.219 50 D HA -0.162 4.445 4.640 -0.056 0.000 0.205 50 D C 1.860 178.346 176.300 0.309 0.000 0.970 50 D CA 0.852 55.057 54.000 0.341 0.000 0.851 50 D CB 0.176 41.065 40.800 0.148 0.000 0.943 50 D HN 0.103 nan 8.370 nan 0.000 0.488 51 H N -0.452 118.727 119.070 0.181 0.000 2.353 51 H HA -0.070 4.454 4.556 -0.054 0.000 0.300 51 H C 2.331 177.757 175.328 0.164 0.000 1.090 51 H CA 1.078 57.221 56.048 0.158 0.000 1.327 51 H CB -0.690 29.163 29.762 0.153 0.000 1.383 51 H HN 0.094 nan 8.280 nan 0.000 0.508 52 V N 1.165 121.268 119.914 0.315 0.000 2.282 52 V HA -0.268 3.818 4.120 -0.056 0.000 0.249 52 V C 2.634 178.867 176.094 0.233 0.000 1.057 52 V CA 1.981 64.447 62.300 0.278 0.000 1.032 52 V CB -0.650 31.305 31.823 0.220 0.000 0.645 52 V HN 0.312 nan 8.190 nan 0.000 0.447 53 I N -0.368 120.275 120.570 0.121 0.000 2.179 53 I HA -0.220 3.917 4.170 -0.056 0.000 0.242 53 I C 2.457 178.604 176.117 0.049 0.000 1.088 53 I CA 1.455 62.748 61.300 -0.013 0.000 1.357 53 I CB -0.519 37.422 38.000 -0.099 0.000 1.051 53 I HN 0.261 nan 8.210 nan 0.000 0.409 54 K N 0.711 121.182 120.400 0.117 0.000 2.365 54 K HA 0.017 4.303 4.320 -0.056 0.000 0.199 54 K C 1.565 178.226 176.600 0.102 0.000 1.045 54 K CA 1.098 57.449 56.287 0.108 0.000 0.962 54 K CB -0.152 32.432 32.500 0.141 0.000 0.759 54 K HN 0.567 nan 8.250 nan 0.000 0.469 55 G N 0.548 109.430 108.800 0.137 0.000 2.213 55 G HA2 -0.273 3.654 3.960 -0.056 0.000 0.236 55 G HA3 -0.273 3.654 3.960 -0.056 0.000 0.236 55 G C 1.081 176.032 174.900 0.086 0.000 0.991 55 G CA 0.677 45.855 45.100 0.129 0.000 0.629 55 G HN 0.255 nan 8.290 nan 0.000 0.517 56 T N -0.047 114.542 114.554 0.059 0.000 2.977 56 T HA 0.182 4.499 4.350 -0.056 0.000 0.271 56 T C 0.949 175.640 174.700 -0.015 0.000 1.105 56 T CA 1.722 63.804 62.100 -0.030 0.000 1.116 56 T CB -0.020 68.744 68.868 -0.174 0.000 0.878 56 T HN 0.557 nan 8.240 nan 0.000 0.509 57 M N 1.872 121.522 119.600 0.084 0.000 2.165 57 M HA 0.414 4.861 4.480 -0.056 0.000 0.283 57 M C -0.759 175.613 176.300 0.119 0.000 0.978 57 M CA -0.842 54.526 55.300 0.113 0.000 0.948 57 M CB 1.512 34.242 32.600 0.216 0.000 1.599 57 M HN -0.038 nan 8.290 nan 0.000 0.450 58 V N 1.836 121.779 119.914 0.047 0.000 2.924 58 V HA 0.798 4.885 4.120 -0.056 0.000 0.305 58 V C -0.139 175.921 176.094 -0.058 0.000 1.073 58 V CA -0.023 62.264 62.300 -0.023 0.000 1.098 58 V CB 1.200 32.989 31.823 -0.057 0.000 1.000 58 V HN 0.920 nan 8.190 nan 0.000 0.484 59 S N 1.626 117.179 115.700 -0.245 0.000 2.587 59 S HA 0.445 4.881 4.470 -0.056 0.000 0.269 59 S C -1.138 173.080 174.600 -0.637 0.000 1.154 59 S CA -0.976 57.058 58.200 -0.277 0.000 0.824 59 S CB 1.843 65.036 63.200 -0.011 0.000 1.118 59 S HN 0.877 nan 8.310 nan 0.000 0.462 60 K N 1.876 121.993 120.400 -0.472 0.000 2.234 60 K HA 0.446 4.733 4.320 -0.056 0.000 0.282 60 K C -1.225 175.153 176.600 -0.371 0.000 1.039 60 K CA 0.020 55.937 56.287 -0.616 0.000 0.928 60 K CB 0.194 32.146 32.500 -0.914 0.000 1.039 60 K HN 0.452 nan 8.250 nan 0.000 0.470 61 F N 3.525 123.497 119.950 0.038 0.000 2.492 61 F HA 0.382 4.876 4.527 -0.055 0.000 0.327 61 F C -1.547 174.472 175.800 0.365 0.000 1.079 61 F CA -2.882 55.239 58.000 0.201 0.000 0.967 61 F CB 0.599 39.668 39.000 0.114 0.000 1.169 61 F HN 0.359 nan 8.300 nan 0.000 0.472 62 P HA 0.243 nan 4.420 nan 0.000 0.271 62 P C -0.968 176.484 177.300 0.254 0.000 1.218 62 P CA -0.061 63.132 63.100 0.155 0.000 0.780 62 P CB 2.183 33.690 31.700 -0.321 0.000 0.901 63 V N 3.341 123.351 119.914 0.161 0.000 3.007 63 V HA 0.511 4.597 4.120 -0.056 0.000 0.311 63 V C -0.825 175.281 176.094 0.020 0.000 1.120 63 V CA -1.095 61.325 62.300 0.200 0.000 0.980 63 V CB 2.119 34.173 31.823 0.385 0.000 1.033 63 V HN 0.355 nan 8.190 nan 0.000 0.429 64 I N 6.463 127.033 120.570 -0.001 0.000 2.555 64 I HA 0.330 4.466 4.170 -0.056 0.000 0.275 64 I C 0.495 176.582 176.117 -0.050 0.000 1.082 64 I CA -0.578 60.664 61.300 -0.096 0.000 1.167 64 I CB 1.405 39.157 38.000 -0.413 0.000 1.312 64 I HN 0.672 nan 8.210 nan 0.000 0.493 65 V N 3.022 122.885 119.914 -0.086 0.000 4.031 65 V HA 0.725 4.812 4.120 -0.056 0.000 0.263 65 V C 0.842 176.571 176.094 -0.609 0.000 0.872 65 V CA 0.312 62.326 62.300 -0.476 0.000 0.854 65 V CB -0.557 30.836 31.823 -0.717 0.000 1.183 65 V HN 0.937 nan 8.190 nan 0.000 0.390 66 G N -0.079 108.112 108.800 -1.015 0.000 2.862 66 G HA2 0.010 3.936 3.960 -0.056 0.000 0.686 66 G HA3 0.010 3.936 3.960 -0.056 0.000 0.686 66 G C -0.181 174.506 174.900 -0.354 0.000 1.134 66 G CA 0.445 44.760 45.100 -1.309 0.000 0.791 66 G HN 2.412 nan 8.290 nan 0.000 0.592 67 H N -0.393 118.566 119.070 -0.185 0.000 3.883 67 H HA 0.220 4.745 4.556 -0.051 0.000 0.263 67 H C 0.364 175.718 175.328 0.044 0.000 1.115 67 H CA 0.365 56.417 56.048 0.007 0.000 1.193 67 H CB 0.652 30.442 29.762 0.046 0.000 1.447 67 H HN 0.583 nan 8.280 nan 0.000 0.831 68 E N 1.792 121.892 120.200 -0.167 0.000 2.001 68 E HA 0.593 4.910 4.350 -0.056 0.000 0.279 68 E C -0.683 175.941 176.600 0.040 0.000 1.045 68 E CA -0.182 56.228 56.400 0.017 0.000 0.833 68 E CB 0.557 30.228 29.700 -0.047 0.000 1.077 68 E HN 0.524 nan 8.360 nan 0.000 0.397 69 A N 3.147 126.015 122.820 0.080 0.000 2.588 69 A HA 0.763 5.049 4.320 -0.056 0.000 0.309 69 A C -0.762 176.860 177.584 0.064 0.000 1.173 69 A CA -0.441 51.638 52.037 0.070 0.000 0.631 69 A CB 2.062 21.095 19.000 0.055 0.000 1.364 69 A HN 0.400 nan 8.150 nan 0.000 0.526 70 T N -1.868 112.713 114.554 0.044 0.000 3.087 70 T HA 0.640 4.957 4.350 -0.056 0.000 0.351 70 T C -0.413 174.292 174.700 0.007 0.000 1.520 70 T CA 0.743 62.864 62.100 0.035 0.000 1.111 70 T CB 0.961 69.856 68.868 0.044 0.000 1.353 70 T HN 2.409 nan 8.240 nan 0.000 0.481 71 G N 2.513 111.312 108.800 -0.001 0.000 2.706 71 G HA2 0.676 4.603 3.960 -0.056 0.000 0.307 71 G HA3 0.676 4.603 3.960 -0.056 0.000 0.307 71 G C -1.761 173.135 174.900 -0.006 0.000 1.307 71 G CA -0.701 44.382 45.100 -0.028 0.000 0.790 71 G HN 0.744 nan 8.290 nan 0.000 0.503 72 I N 0.571 121.135 120.570 -0.009 0.000 2.693 72 I HA 0.427 4.564 4.170 -0.056 0.000 0.303 72 I C 0.105 176.239 176.117 0.028 0.000 1.025 72 I CA -0.973 60.335 61.300 0.013 0.000 1.086 72 I CB 1.642 39.652 38.000 0.017 0.000 1.268 72 I HN 0.171 nan 8.210 nan 0.000 0.440 73 V N 4.529 124.461 119.914 0.032 0.000 2.427 73 V HA 0.133 4.220 4.120 -0.056 0.000 0.268 73 V C 1.342 177.464 176.094 0.047 0.000 1.046 73 V CA -0.258 62.065 62.300 0.038 0.000 0.970 73 V CB 0.929 32.768 31.823 0.026 0.000 1.001 73 V HN 0.850 nan 8.190 nan 0.000 0.476 74 E N 3.839 124.079 120.200 0.066 0.000 2.014 74 E HA -0.040 4.277 4.350 -0.056 0.000 0.190 74 E C 0.740 177.350 176.600 0.017 0.000 0.980 74 E CA 1.368 57.803 56.400 0.058 0.000 0.807 74 E CB 0.526 30.276 29.700 0.085 0.000 0.770 74 E HN 0.820 nan 8.360 nan 0.000 0.451 75 S N 0.304 116.008 115.700 0.006 0.000 2.541 75 S HA 0.555 4.992 4.470 -0.056 0.000 0.271 75 S C -0.110 174.488 174.600 -0.004 0.000 1.133 75 S CA -1.019 57.177 58.200 -0.007 0.000 0.876 75 S CB 1.371 64.556 63.200 -0.025 0.000 1.105 75 S HN 0.310 nan 8.310 nan 0.000 0.470 76 I N 0.178 120.745 120.570 -0.005 0.000 2.525 76 I HA 0.895 5.032 4.170 -0.056 0.000 0.301 76 I C 0.612 176.723 176.117 -0.010 0.000 0.992 76 I CA -0.901 60.396 61.300 -0.004 0.000 1.162 76 I CB 1.160 39.159 38.000 -0.001 0.000 1.332 76 I HN 0.800 nan 8.210 nan 0.000 0.458 77 G N 3.688 112.481 108.800 -0.012 0.000 2.504 77 G HA2 0.292 4.219 3.960 -0.056 0.000 0.257 77 G HA3 0.292 4.219 3.960 -0.056 0.000 0.257 77 G C -0.647 174.244 174.900 -0.014 0.000 1.451 77 G CA -0.536 44.554 45.100 -0.016 0.000 1.059 77 G HN 0.753 nan 8.290 nan 0.000 0.550 78 E N -0.434 119.757 120.200 -0.015 0.000 2.257 78 E HA 0.434 4.751 4.350 -0.056 0.000 0.278 78 E C 0.903 177.495 176.600 -0.012 0.000 1.049 78 E CA 0.865 57.257 56.400 -0.013 0.000 0.876 78 E CB 0.766 30.457 29.700 -0.014 0.000 1.035 78 E HN 0.986 nan 8.360 nan 0.000 0.419 79 G N 1.962 110.756 108.800 -0.010 0.000 2.241 79 G HA2 -0.308 3.619 3.960 -0.056 0.000 0.244 79 G HA3 -0.308 3.619 3.960 -0.056 0.000 0.244 79 G C 0.368 175.263 174.900 -0.008 0.000 0.998 79 G CA -0.080 45.014 45.100 -0.009 0.000 0.621 79 G HN 0.485 nan 8.290 nan 0.000 0.519 80 V N 2.820 122.729 119.914 -0.008 0.000 2.486 80 V HA 0.256 4.343 4.120 -0.056 0.000 0.290 80 V C 1.811 177.903 176.094 -0.004 0.000 0.991 80 V CA 1.878 64.174 62.300 -0.006 0.000 1.142 80 V CB 0.499 32.319 31.823 -0.005 0.000 0.926 80 V HN 0.763 nan 8.190 nan 0.000 0.472 81 T N -0.223 114.329 114.554 -0.004 0.000 2.969 81 T HA -0.052 4.265 4.350 -0.056 0.000 0.250 81 T C 1.711 176.411 174.700 -0.000 0.000 1.021 81 T CA 0.539 62.637 62.100 -0.002 0.000 1.003 81 T CB 0.094 68.960 68.868 -0.003 0.000 1.040 81 T HN 0.713 nan 8.240 nan 0.000 0.492 82 T N 1.386 115.940 114.554 -0.000 0.000 2.942 82 T HA 0.207 4.524 4.350 -0.056 0.000 0.265 82 T C 0.720 175.423 174.700 0.005 0.000 1.062 82 T CA 0.614 62.715 62.100 0.002 0.000 1.139 82 T CB -0.718 68.150 68.868 0.001 0.000 0.883 82 T HN 0.485 nan 8.240 nan 0.000 0.468 83 V N -0.214 119.703 119.914 0.005 0.000 2.925 83 V HA 0.797 4.884 4.120 -0.056 0.000 0.311 83 V C -0.948 175.149 176.094 0.007 0.000 1.104 83 V CA -1.716 60.589 62.300 0.007 0.000 0.954 83 V CB 2.095 33.924 31.823 0.010 0.000 1.022 83 V HN 0.609 nan 8.190 nan 0.000 0.427 84 K N 2.090 122.495 120.400 0.008 0.000 2.295 84 K HA 0.852 5.139 4.320 -0.056 0.000 0.239 84 K C -3.157 173.449 176.600 0.011 0.000 0.991 84 K CA -2.214 54.077 56.287 0.007 0.000 0.845 84 K CB 1.899 34.403 32.500 0.006 0.000 1.197 84 K HN 0.408 nan 8.250 nan 0.000 0.441 85 P HA 0.068 nan 4.420 nan 0.000 0.267 85 P C 0.330 177.639 177.300 0.016 0.000 1.205 85 P CA 0.993 64.102 63.100 0.014 0.000 0.765 85 P CB 0.897 32.603 31.700 0.011 0.000 0.828 86 G N 2.251 111.064 108.800 0.021 0.000 2.284 86 G HA2 -0.175 3.752 3.960 -0.056 0.000 0.216 86 G HA3 -0.175 3.752 3.960 -0.056 0.000 0.216 86 G C 0.028 174.940 174.900 0.019 0.000 1.009 86 G CA -0.436 44.677 45.100 0.021 0.000 0.625 86 G HN 0.483 nan 8.290 nan 0.000 0.501 87 D N 1.277 121.688 120.400 0.018 0.000 2.443 87 D HA 0.370 4.977 4.640 -0.056 0.000 0.239 87 D C 0.561 176.874 176.300 0.021 0.000 1.136 87 D CA 0.420 54.431 54.000 0.018 0.000 0.879 87 D CB 0.948 41.758 40.800 0.017 0.000 1.195 87 D HN 0.375 nan 8.370 nan 0.000 0.443 88 K N 1.419 121.832 120.400 0.022 0.000 2.276 88 K HA 0.380 4.667 4.320 -0.056 0.000 0.285 88 K C -0.465 176.152 176.600 0.028 0.000 1.062 88 K CA -0.554 55.748 56.287 0.025 0.000 0.918 88 K CB 0.563 33.079 32.500 0.028 0.000 1.055 88 K HN 0.290 nan 8.250 nan 0.000 0.477 89 V N 1.392 121.322 119.914 0.028 0.000 3.160 89 V HA 0.652 4.739 4.120 -0.056 0.000 0.310 89 V C -0.813 175.302 176.094 0.035 0.000 1.181 89 V CA -1.044 61.274 62.300 0.031 0.000 1.047 89 V CB 1.796 33.635 31.823 0.026 0.000 1.068 89 V HN 0.628 nan 8.190 nan 0.000 0.441 90 I N 2.784 123.378 120.570 0.040 0.000 2.447 90 I HA 0.483 4.620 4.170 -0.056 0.000 0.287 90 I C -2.558 173.583 176.117 0.041 0.000 1.023 90 I CA -2.034 59.296 61.300 0.050 0.000 1.083 90 I CB 2.766 40.808 38.000 0.070 0.000 1.245 90 I HN 0.559 nan 8.210 nan 0.000 0.434 91 P HA 0.204 nan 4.420 nan 0.000 0.272 91 P C -1.191 176.129 177.300 0.033 0.000 1.223 91 P CA -0.111 63.018 63.100 0.048 0.000 0.784 91 P CB 0.936 32.682 31.700 0.077 0.000 0.923 92 L N 3.114 124.323 121.223 -0.023 0.000 2.343 92 L HA 0.368 4.675 4.340 -0.056 0.000 0.278 92 L C 1.546 178.323 176.870 -0.155 0.000 0.996 92 L CA -0.765 53.975 54.840 -0.166 0.000 0.831 92 L CB 1.002 42.910 42.059 -0.251 0.000 1.232 92 L HN 0.336 nan 8.230 nan 0.000 0.413 93 F N 1.834 121.668 119.950 -0.194 0.000 2.365 93 F HA 0.103 4.596 4.527 -0.056 0.000 0.300 93 F C 0.456 176.129 175.800 -0.211 0.000 1.090 93 F CA 0.112 58.003 58.000 -0.182 0.000 1.408 93 F CB -0.062 38.809 39.000 -0.214 0.000 1.060 93 F HN 0.297 nan 8.300 nan 0.000 0.534 94 L N 3.128 123.825 121.223 -0.877 0.000 2.295 94 L HA 0.607 4.914 4.340 -0.056 0.000 0.281 94 L C -2.675 173.953 176.870 -0.404 0.000 1.018 94 L CA -2.480 51.984 54.840 -0.628 0.000 0.841 94 L CB 0.610 42.160 42.059 -0.849 0.000 1.218 94 L HN -0.225 nan 8.230 nan 0.000 0.424 95 P HA 0.118 nan 4.420 nan 0.000 0.272 95 P C -1.238 175.990 177.300 -0.119 0.000 1.254 95 P CA -0.217 62.797 63.100 -0.144 0.000 0.795 95 P CB 0.341 31.982 31.700 -0.097 0.000 1.022 96 Q N -0.094 119.658 119.800 -0.080 0.000 3.853 96 Q HA 0.113 4.420 4.340 -0.056 0.000 0.220 96 Q C 0.562 176.539 176.000 -0.038 0.000 0.826 96 Q CA -0.115 55.655 55.803 -0.054 0.000 0.821 96 Q CB -0.100 28.611 28.738 -0.045 0.000 1.546 96 Q HN 0.693 nan 8.270 nan 0.000 0.410 97 C N 0.359 119.637 119.300 -0.037 0.000 2.401 97 C HA -0.001 4.426 4.460 -0.056 0.000 0.286 97 C C 1.208 176.186 174.990 -0.021 0.000 1.332 97 C CA 0.281 59.282 59.018 -0.029 0.000 1.795 97 C CB -0.520 27.203 27.740 -0.029 0.000 1.922 97 C HN 0.900 nan 8.230 nan 0.000 0.520 98 R N 0.485 120.974 120.500 -0.019 0.000 3.951 98 R HA -0.194 4.112 4.340 -0.056 0.000 0.352 98 R C 0.580 176.874 176.300 -0.011 0.000 1.178 98 R CA 1.620 57.712 56.100 -0.012 0.000 0.949 98 R CB -2.151 28.144 30.300 -0.010 0.000 1.452 98 R HN 0.858 nan 8.270 nan 0.000 0.540 99 E N -1.122 119.069 120.200 -0.014 0.000 2.555 99 E HA 0.036 4.353 4.350 -0.056 0.000 0.209 99 E C 0.682 177.274 176.600 -0.013 0.000 0.847 99 E CA 0.481 56.874 56.400 -0.012 0.000 1.438 99 E CB 0.412 30.104 29.700 -0.013 0.000 1.420 99 E HN 0.477 nan 8.360 nan 0.000 0.755 100 C N 0.996 120.287 119.300 -0.016 0.000 2.700 100 C HA 0.256 4.682 4.460 -0.056 0.000 0.397 100 C C 1.885 176.867 174.990 -0.013 0.000 1.301 100 C CA -0.767 58.241 59.018 -0.016 0.000 2.219 100 C CB 0.614 28.341 27.740 -0.021 0.000 2.699 100 C HN 0.303 nan 8.230 nan 0.000 0.669 101 N N 1.469 120.161 118.700 -0.013 0.000 2.100 101 N HA -0.251 4.456 4.740 -0.056 0.000 0.199 101 N C 2.003 177.507 175.510 -0.009 0.000 1.017 101 N CA 2.791 55.834 53.050 -0.010 0.000 0.890 101 N CB -0.721 37.760 38.487 -0.011 0.000 1.080 101 N HN 0.964 nan 8.380 nan 0.000 0.525 102 A N 0.363 123.176 122.820 -0.011 0.000 1.933 102 A HA -0.145 4.142 4.320 -0.056 0.000 0.218 102 A C 2.846 180.425 177.584 -0.008 0.000 1.175 102 A CA 1.524 53.556 52.037 -0.009 0.000 0.628 102 A CB -1.008 17.985 19.000 -0.011 0.000 0.814 102 A HN 0.596 nan 8.150 nan 0.000 0.444 103 C N -1.038 118.256 119.300 -0.011 0.000 2.422 103 C HA -0.078 4.348 4.460 -0.056 0.000 0.279 103 C C 2.909 177.895 174.990 -0.005 0.000 1.305 103 C CA 1.165 60.177 59.018 -0.010 0.000 1.757 103 C CB -1.309 26.422 27.740 -0.015 0.000 1.962 103 C HN 0.614 nan 8.230 nan 0.000 0.499 104 R N 0.394 120.891 120.500 -0.006 0.000 2.073 104 R HA -0.022 4.285 4.340 -0.056 0.000 0.229 104 R C 1.001 177.300 176.300 -0.001 0.000 1.120 104 R CA 0.442 56.540 56.100 -0.003 0.000 0.967 104 R CB -0.383 29.915 30.300 -0.004 0.000 0.862 104 R HN 0.448 nan 8.270 nan 0.000 0.436 105 N N 2.179 120.878 118.700 -0.002 0.000 2.452 105 N HA -0.022 4.684 4.740 -0.056 0.000 0.266 105 N C -1.676 173.836 175.510 0.002 0.000 1.209 105 N CA -1.173 51.877 53.050 0.000 0.000 0.929 105 N CB 1.265 39.751 38.487 -0.001 0.000 1.063 105 N HN -0.018 nan 8.380 nan 0.000 0.472 106 P HA -0.091 nan 4.420 nan 0.000 0.219 106 P C -0.147 177.157 177.300 0.007 0.000 1.146 106 P CA 1.197 64.301 63.100 0.006 0.000 0.808 106 P CB 0.453 32.157 31.700 0.006 0.000 0.779 107 D N -0.278 120.125 120.400 0.005 0.000 2.388 107 D HA 0.223 4.829 4.640 -0.056 0.000 0.221 107 D C 1.134 177.437 176.300 0.005 0.000 1.133 107 D CA 0.202 54.205 54.000 0.005 0.000 0.831 107 D CB 0.468 41.271 40.800 0.005 0.000 0.962 107 D HN 0.169 nan 8.370 nan 0.000 0.502 108 G N 0.652 109.454 108.800 0.004 0.000 2.644 108 G HA2 0.410 4.336 3.960 -0.056 0.000 0.307 108 G HA3 0.410 4.336 3.960 -0.056 0.000 0.307 108 G C 0.556 175.460 174.900 0.007 0.000 1.250 108 G CA -0.465 44.637 45.100 0.003 0.000 0.996 108 G HN 0.088 nan 8.290 nan 0.000 0.489 109 N N -1.982 116.722 118.700 0.006 0.000 1.976 109 N HA -0.052 4.655 4.740 -0.056 0.000 0.273 109 N C 0.363 175.868 175.510 -0.008 0.000 1.228 109 N CA -0.246 52.809 53.050 0.009 0.000 0.762 109 N CB -0.165 38.343 38.487 0.036 0.000 1.535 109 N HN 0.445 nan 8.380 nan 0.000 0.577 110 L N 3.446 124.664 121.223 -0.008 0.000 2.583 110 L HA 0.238 4.545 4.340 -0.056 0.000 0.280 110 L C 0.587 177.439 176.870 -0.031 0.000 1.261 110 L CA -0.308 54.519 54.840 -0.021 0.000 1.164 110 L CB -0.992 41.060 42.059 -0.011 0.000 1.402 110 L HN 0.423 nan 8.230 nan 0.000 0.443 111 C N 4.094 123.367 119.300 -0.046 0.000 2.741 111 C HA 0.002 4.429 4.460 -0.056 0.000 0.403 111 C C 2.231 177.196 174.990 -0.042 0.000 1.282 111 C CA 0.066 59.057 59.018 -0.044 0.000 2.053 111 C CB -0.250 27.456 27.740 -0.056 0.000 2.731 111 C HN 0.917 nan 8.230 nan 0.000 0.680 112 I N 2.349 122.897 120.570 -0.036 0.000 2.756 112 I HA 0.004 4.141 4.170 -0.056 0.000 0.262 112 I C 2.151 178.244 176.117 -0.040 0.000 1.225 112 I CA 1.338 62.618 61.300 -0.034 0.000 1.472 112 I CB -0.618 37.364 38.000 -0.029 0.000 1.094 112 I HN 0.605 nan 8.210 nan 0.000 0.454 113 R N 1.341 121.813 120.500 -0.046 0.000 2.119 113 R HA 0.178 4.484 4.340 -0.056 0.000 0.222 113 R C 0.879 177.145 176.300 -0.056 0.000 1.088 113 R CA 0.493 56.563 56.100 -0.051 0.000 0.984 113 R CB -0.666 29.602 30.300 -0.054 0.000 0.884 113 R HN 0.448 nan 8.270 nan 0.000 0.447 114 S N 1.725 117.388 115.700 -0.061 0.000 2.593 114 S HA -0.125 4.312 4.470 -0.056 0.000 0.303 114 S C 0.372 174.938 174.600 -0.056 0.000 1.267 114 S CA 0.498 58.661 58.200 -0.062 0.000 1.047 114 S CB 0.388 63.555 63.200 -0.056 0.000 0.777 114 S HN 0.190 nan 8.310 nan 0.000 0.498 115 D N 2.069 122.432 120.400 -0.061 0.000 2.863 115 D HA 0.350 4.956 4.640 -0.056 0.000 0.323 115 D C -0.000 176.240 176.300 -0.100 0.000 1.286 115 D CA -0.153 53.799 54.000 -0.079 0.000 0.921 115 D CB 0.085 40.831 40.800 -0.091 0.000 1.024 115 D HN 0.372 nan 8.370 nan 0.000 0.505 119 G N 2.184 110.928 108.800 -0.093 0.000 2.204 119 G HA2 -0.283 3.644 3.960 -0.056 0.000 0.244 119 G HA3 -0.283 3.644 3.960 -0.056 0.000 0.244 119 G C 0.511 175.351 174.900 -0.099 0.000 1.062 119 G CA 0.657 45.697 45.100 -0.100 0.000 0.798 119 G HN 0.590 nan 8.290 nan 0.000 0.496 120 R N 0.265 120.717 120.500 -0.080 0.000 2.066 120 R HA 0.279 4.586 4.340 -0.056 0.000 0.232 120 R C 2.244 178.519 176.300 -0.042 0.000 1.131 120 R CA 2.162 58.225 56.100 -0.062 0.000 0.955 120 R CB -0.407 29.863 30.300 -0.050 0.000 0.851 120 R HN 1.728 nan 8.270 nan 0.000 0.432 121 G N -0.379 108.421 108.800 -0.001 0.000 2.198 121 G HA2 -0.222 3.704 3.960 -0.056 0.000 0.257 121 G HA3 -0.222 3.704 3.960 -0.056 0.000 0.257 121 G C -0.207 174.799 174.900 0.178 0.000 1.042 121 G CA 0.313 45.485 45.100 0.119 0.000 0.791 121 G HN 0.568 nan 8.290 nan 0.000 0.502 122 V N -4.493 115.441 119.914 0.033 0.000 3.130 122 V HA 0.904 4.991 4.120 -0.056 0.000 0.308 122 V C 0.393 176.344 176.094 -0.237 0.000 1.413 122 V CA -1.364 60.875 62.300 -0.102 0.000 1.053 122 V CB 1.395 33.194 31.823 -0.040 0.000 1.075 122 V HN 0.386 nan 8.190 nan 0.000 0.465 123 L N 0.305 121.335 121.223 -0.322 0.000 2.578 123 L HA 0.861 5.168 4.340 -0.056 0.000 0.259 123 L C 2.132 178.919 176.870 -0.137 0.000 1.082 123 L CA 0.324 55.013 54.840 -0.251 0.000 0.843 123 L CB 0.463 42.349 42.059 -0.288 0.000 1.535 123 L HN 0.903 nan 8.230 nan 0.000 0.510 124 A N -0.712 122.046 122.820 -0.103 0.000 1.917 124 A HA -0.242 4.045 4.320 -0.056 0.000 0.219 124 A C 1.822 179.367 177.584 -0.065 0.000 1.182 124 A CA 2.076 54.070 52.037 -0.072 0.000 0.633 124 A CB -0.842 18.123 19.000 -0.058 0.000 0.819 124 A HN 0.898 nan 8.150 nan 0.000 0.448 125 D N -0.688 119.668 120.400 -0.073 0.000 2.354 125 D HA -0.055 4.551 4.640 -0.056 0.000 0.216 125 D C 1.299 177.568 176.300 -0.051 0.000 0.970 125 D CA 1.340 55.304 54.000 -0.059 0.000 0.905 125 D CB -0.351 40.409 40.800 -0.066 0.000 0.903 125 D HN 0.663 nan 8.370 nan 0.000 0.508 126 G N 0.879 109.644 108.800 -0.059 0.000 2.198 126 G HA2 -0.249 3.678 3.960 -0.056 0.000 0.257 126 G HA3 -0.249 3.678 3.960 -0.056 0.000 0.257 126 G C 0.332 175.214 174.900 -0.031 0.000 1.042 126 G CA 0.901 45.977 45.100 -0.040 0.000 0.791 126 G HN 0.545 nan 8.290 nan 0.000 0.502 127 T N -2.947 111.572 114.554 -0.058 0.000 2.841 127 T HA 0.812 5.128 4.350 -0.056 0.000 0.296 127 T C -0.196 174.459 174.700 -0.074 0.000 1.166 127 T CA 0.066 62.141 62.100 -0.040 0.000 1.007 127 T CB 2.110 70.955 68.868 -0.039 0.000 1.253 127 T HN 1.122 nan 8.240 nan 0.000 0.511 128 T N -0.360 114.190 114.554 -0.007 0.000 2.925 128 T HA 0.635 4.952 4.350 -0.056 0.000 0.285 128 T C 0.563 175.277 174.700 0.023 0.000 1.021 128 T CA -1.103 61.037 62.100 0.067 0.000 1.042 128 T CB 1.960 70.917 68.868 0.148 0.000 1.037 128 T HN 0.487 nan 8.240 nan 0.000 0.481 129 R N -0.038 120.469 120.500 0.012 0.000 2.195 129 R HA 0.282 4.589 4.340 -0.056 0.000 0.197 129 R C -0.120 176.022 176.300 -0.262 0.000 0.990 129 R CA 0.239 56.204 56.100 -0.224 0.000 1.048 129 R CB -0.323 29.742 30.300 -0.393 0.000 0.997 129 R HN 0.659 nan 8.270 nan 0.000 0.502 130 F N 1.065 121.041 119.950 0.045 0.000 2.396 130 F HA 0.367 4.863 4.527 -0.051 0.000 0.343 130 F C 0.824 176.626 175.800 0.003 0.000 1.104 130 F CA -0.365 57.634 58.000 -0.002 0.000 1.161 130 F CB 0.773 39.742 39.000 -0.052 0.000 1.146 130 F HN -0.306 nan 8.300 nan 0.000 0.522 131 T N 0.944 115.616 114.554 0.197 0.000 2.926 131 T HA 0.612 4.928 4.350 -0.056 0.000 0.289 131 T C -1.356 173.427 174.700 0.139 0.000 1.054 131 T CA -0.788 61.391 62.100 0.131 0.000 1.015 131 T CB 1.921 70.847 68.868 0.097 0.000 1.167 131 T HN 0.869 nan 8.240 nan 0.000 0.526 132 C N 2.614 122.004 119.300 0.150 0.000 3.018 132 C HA 0.465 4.892 4.460 -0.056 0.000 0.413 132 C C -1.100 174.040 174.990 0.250 0.000 1.015 132 C CA -0.847 58.293 59.018 0.203 0.000 1.233 132 C CB -0.445 27.429 27.740 0.224 0.000 1.630 132 C HN 0.868 nan 8.230 nan 0.000 0.532 133 K N 4.203 124.715 120.400 0.186 0.000 3.077 133 K HA -0.194 4.093 4.320 -0.056 0.000 0.264 133 K C 1.206 177.877 176.600 0.119 0.000 1.008 133 K CA 1.702 58.072 56.287 0.138 0.000 0.740 133 K CB -1.861 30.718 32.500 0.131 0.000 1.273 133 K HN 2.368 nan 8.250 nan 0.000 0.477 134 G N -0.571 108.294 108.800 0.108 0.000 2.708 134 G HA2 -0.418 3.509 3.960 -0.056 0.000 0.229 134 G HA3 -0.418 3.509 3.960 -0.056 0.000 0.229 134 G C 0.116 175.078 174.900 0.103 0.000 1.236 134 G CA 0.628 45.781 45.100 0.088 0.000 0.749 134 G HN 0.394 nan 8.290 nan 0.000 0.515 135 K N 3.009 123.496 120.400 0.145 0.000 2.484 135 K HA 0.321 4.607 4.320 -0.056 0.000 0.280 135 K C -2.105 174.566 176.600 0.119 0.000 1.013 135 K CA -0.264 56.122 56.287 0.165 0.000 1.029 135 K CB 0.736 33.416 32.500 0.302 0.000 0.902 135 K HN 0.334 nan 8.250 nan 0.000 0.481 136 P HA 0.085 nan 4.420 nan 0.000 0.282 136 P C -0.822 176.420 177.300 -0.095 0.000 1.249 136 P CA -0.532 62.570 63.100 0.002 0.000 0.806 136 P CB 1.193 32.881 31.700 -0.020 0.000 0.984 137 V N 0.089 119.964 119.914 -0.064 0.000 2.604 137 V HA 0.510 4.597 4.120 -0.056 0.000 0.305 137 V C -0.200 175.883 176.094 -0.018 0.000 1.043 137 V CA -0.968 61.255 62.300 -0.128 0.000 0.888 137 V CB 0.656 32.424 31.823 -0.092 0.000 0.995 137 V HN 0.476 nan 8.190 nan 0.000 0.429 138 H N 2.518 121.714 119.070 0.209 0.000 2.615 138 H HA 0.459 4.981 4.556 -0.056 0.000 0.363 138 H C 0.334 175.890 175.328 0.379 0.000 1.148 138 H CA -0.059 56.156 56.048 0.278 0.000 1.401 138 H CB 0.350 30.226 29.762 0.190 0.000 1.461 138 H HN 0.753 nan 8.280 nan 0.000 0.588 139 H N 0.720 120.027 119.070 0.395 0.000 2.544 139 H HA 0.115 4.640 4.556 -0.051 0.000 0.365 139 H C -0.748 174.786 175.328 0.344 0.000 1.268 139 H CA -0.173 56.118 56.048 0.406 0.000 1.400 139 H CB 1.008 30.945 29.762 0.291 0.000 1.538 139 H HN 0.401 nan 8.280 nan 0.000 0.597 140 F N 1.029 121.140 119.950 0.268 0.000 2.518 140 F HA 0.197 4.693 4.527 -0.052 0.000 0.323 140 F C -0.122 175.762 175.800 0.140 0.000 1.129 140 F CA -0.887 57.207 58.000 0.158 0.000 0.920 140 F CB 0.775 39.838 39.000 0.106 0.000 1.160 140 F HN 0.602 nan 8.300 nan 0.000 0.440 141 M N 6.824 126.086 119.600 -0.564 0.000 2.351 141 M HA -0.375 4.072 4.480 -0.056 0.000 0.181 141 M C 0.496 176.771 176.300 -0.043 0.000 0.852 141 M CA 0.770 55.833 55.300 -0.394 0.000 0.520 141 M CB -1.194 30.997 32.600 -0.682 0.000 1.076 141 M HN 0.733 nan 8.290 nan 0.000 0.881 142 N N -1.912 116.807 118.700 0.031 0.000 2.661 142 N HA -0.243 4.464 4.740 -0.056 0.000 0.249 142 N C 0.658 176.276 175.510 0.180 0.000 1.142 142 N CA 1.683 54.788 53.050 0.091 0.000 0.727 142 N CB -1.041 37.456 38.487 0.017 0.000 1.099 142 N HN 0.911 nan 8.380 nan 0.000 0.558 143 T N -5.808 108.894 114.554 0.245 0.000 3.349 143 T HA 0.308 4.625 4.350 -0.056 0.000 0.169 143 T C 0.068 174.928 174.700 0.267 0.000 0.938 143 T CA 0.624 62.873 62.100 0.249 0.000 1.017 143 T CB 0.739 69.752 68.868 0.241 0.000 1.476 143 T HN 0.177 nan 8.240 nan 0.000 0.327 144 S N 1.483 117.325 115.700 0.237 0.000 3.723 144 S HA -0.055 4.382 4.470 -0.056 0.000 0.621 144 S C 0.468 175.057 174.600 -0.019 0.000 0.618 144 S CA 0.460 58.714 58.200 0.090 0.000 1.427 144 S CB -1.639 61.570 63.200 0.016 0.000 0.882 144 S HN 1.281 nan 8.310 nan 0.000 0.913 145 T N -1.919 112.582 114.554 -0.088 0.000 3.085 145 T HA 0.368 4.685 4.350 -0.056 0.000 0.264 145 T C 0.184 174.922 174.700 0.063 0.000 1.019 145 T CA -0.191 61.869 62.100 -0.066 0.000 0.910 145 T CB -0.110 68.739 68.868 -0.032 0.000 1.059 145 T HN 0.362 nan 8.240 nan 0.000 0.542 146 F N 3.039 122.946 119.950 -0.071 0.000 2.871 146 F HA 0.586 5.087 4.527 -0.043 0.000 0.317 146 F C 0.774 176.467 175.800 -0.178 0.000 1.193 146 F CA -0.926 57.061 58.000 -0.022 0.000 1.311 146 F CB -0.677 38.342 39.000 0.032 0.000 1.380 146 F HN 0.196 nan 8.300 nan 0.000 0.557 147 T N -1.513 112.935 114.554 -0.176 0.000 2.885 147 T HA 0.210 4.527 4.350 -0.056 0.000 0.322 147 T C 0.940 175.261 174.700 -0.632 0.000 1.387 147 T CA -0.416 61.480 62.100 -0.339 0.000 1.041 147 T CB 1.227 69.912 68.868 -0.306 0.000 1.287 147 T HN 0.307 nan 8.240 nan 0.000 0.491 148 E N 1.182 121.033 120.200 -0.582 0.000 2.110 148 E HA -0.036 4.280 4.350 -0.056 0.000 0.193 148 E C -0.464 175.613 176.600 -0.872 0.000 0.988 148 E CA 1.325 57.210 56.400 -0.858 0.000 0.804 148 E CB 0.128 29.550 29.700 -0.463 0.000 0.745 148 E HN 0.531 nan 8.360 nan 0.000 0.458 149 Y N -1.189 118.993 120.300 -0.196 0.000 2.524 149 Y HA 0.401 4.927 4.550 -0.039 0.000 0.347 149 Y C 0.068 176.016 175.900 0.080 0.000 1.005 149 Y CA -0.709 57.347 58.100 -0.073 0.000 1.025 149 Y CB 2.501 40.949 38.460 -0.020 0.000 1.275 149 Y HN -0.295 nan 8.280 nan 0.000 0.460 150 T N 1.056 115.765 114.554 0.258 0.000 2.843 150 T HA 0.768 5.085 4.350 -0.056 0.000 0.302 150 T C -2.072 172.710 174.700 0.137 0.000 1.232 150 T CA -0.574 61.720 62.100 0.324 0.000 1.009 150 T CB 1.191 70.221 68.868 0.270 0.000 1.254 150 T HN 0.358 nan 8.240 nan 0.000 0.504 151 V N 3.353 123.289 119.914 0.038 0.000 2.487 151 V HA 0.768 4.854 4.120 -0.056 0.000 0.298 151 V C -0.159 176.009 176.094 0.123 0.000 1.028 151 V CA -0.726 61.592 62.300 0.030 0.000 0.860 151 V CB 1.202 32.989 31.823 -0.059 0.000 0.991 151 V HN 0.882 nan 8.190 nan 0.000 0.427 152 V N 0.339 120.301 119.914 0.081 0.000 2.789 152 V HA 0.654 4.741 4.120 -0.056 0.000 0.311 152 V C -0.391 175.717 176.094 0.023 0.000 1.073 152 V CA -0.790 61.556 62.300 0.077 0.000 0.921 152 V CB 2.033 33.902 31.823 0.077 0.000 1.009 152 V HN 0.746 nan 8.190 nan 0.000 0.426 153 D N 2.504 122.904 120.400 0.000 0.000 2.400 153 D HA 0.007 4.614 4.640 -0.056 0.000 0.238 153 D C 0.958 177.250 176.300 -0.013 0.000 1.157 153 D CA 0.602 54.591 54.000 -0.019 0.000 0.889 153 D CB 1.642 42.421 40.800 -0.034 0.000 1.199 153 D HN 0.955 nan 8.370 nan 0.000 0.436 154 E N 0.628 120.819 120.200 -0.015 0.000 2.219 154 E HA -0.211 4.106 4.350 -0.056 0.000 0.198 154 E C 1.649 178.238 176.600 -0.018 0.000 0.998 154 E CA 1.226 57.619 56.400 -0.013 0.000 0.818 154 E CB 0.144 29.837 29.700 -0.013 0.000 0.741 154 E HN 0.446 nan 8.360 nan 0.000 0.477 155 S N -0.813 114.872 115.700 -0.026 0.000 2.507 155 S HA -0.024 4.413 4.470 -0.056 0.000 0.235 155 S C 1.413 175.985 174.600 -0.047 0.000 0.988 155 S CA 0.836 59.015 58.200 -0.035 0.000 0.944 155 S CB 0.287 63.463 63.200 -0.040 0.000 0.762 155 S HN 0.058 nan 8.310 nan 0.000 0.526 156 S N 0.591 116.268 115.700 -0.038 0.000 2.588 156 S HA 0.453 4.889 4.470 -0.056 0.000 0.245 156 S C -0.402 174.181 174.600 -0.029 0.000 1.021 156 S CA -0.497 57.675 58.200 -0.047 0.000 1.006 156 S CB 0.734 63.918 63.200 -0.027 0.000 0.830 156 S HN 0.302 nan 8.310 nan 0.000 0.468 157 V N 2.160 122.062 119.914 -0.021 0.000 2.483 157 V HA 0.760 4.846 4.120 -0.056 0.000 0.297 157 V C -0.476 175.616 176.094 -0.003 0.000 1.027 157 V CA -0.720 61.577 62.300 -0.005 0.000 0.855 157 V CB 1.492 33.318 31.823 0.005 0.000 0.995 157 V HN 0.379 nan 8.190 nan 0.000 0.424 158 A N 4.864 127.687 122.820 0.006 0.000 2.303 158 A HA 0.676 4.963 4.320 -0.056 0.000 0.320 158 A C -0.278 177.322 177.584 0.027 0.000 1.192 158 A CA -0.674 51.373 52.037 0.017 0.000 0.821 158 A CB 0.895 19.911 19.000 0.027 0.000 1.188 158 A HN 0.758 nan 8.150 nan 0.000 0.492 159 K N 4.013 124.428 120.400 0.026 0.000 2.285 159 K HA 0.495 4.782 4.320 -0.056 0.000 0.286 159 K C -0.407 176.213 176.600 0.035 0.000 1.072 159 K CA -0.268 56.036 56.287 0.027 0.000 0.913 159 K CB 0.211 32.724 32.500 0.021 0.000 1.067 159 K HN 0.749 nan 8.250 nan 0.000 0.479 160 I N -0.148 120.445 120.570 0.039 0.000 2.982 160 I HA 0.376 4.513 4.170 -0.056 0.000 0.312 160 I C -0.040 176.100 176.117 0.038 0.000 1.041 160 I CA -1.023 60.304 61.300 0.046 0.000 1.053 160 I CB 1.361 39.398 38.000 0.062 0.000 1.248 160 I HN 0.520 nan 8.210 nan 0.000 0.471 161 D N 2.498 122.921 120.400 0.039 0.000 2.533 161 D HA -0.091 4.515 4.640 -0.056 0.000 0.236 161 D C 0.590 176.907 176.300 0.027 0.000 1.137 161 D CA 0.449 54.466 54.000 0.027 0.000 0.867 161 D CB 0.908 41.721 40.800 0.022 0.000 1.170 161 D HN 0.569 nan 8.370 nan 0.000 0.474 162 D N 3.199 123.610 120.400 0.018 0.000 2.182 162 D HA -0.155 4.452 4.640 -0.056 0.000 0.201 162 D C 1.562 177.872 176.300 0.016 0.000 0.986 162 D CA 1.133 55.143 54.000 0.017 0.000 0.847 162 D CB -0.024 40.783 40.800 0.011 0.000 0.942 162 D HN 0.543 nan 8.370 nan 0.000 0.467 163 A N 0.868 123.693 122.820 0.008 0.000 2.172 163 A HA 0.171 4.458 4.320 -0.056 0.000 0.216 163 A C 1.361 178.953 177.584 0.013 0.000 1.154 163 A CA 0.665 52.702 52.037 0.000 0.000 0.701 163 A CB -0.303 18.685 19.000 -0.020 0.000 0.789 163 A HN 0.184 nan 8.150 nan 0.000 0.465 164 A N 1.852 124.694 122.820 0.037 0.000 2.515 164 A HA 0.448 4.734 4.320 -0.056 0.000 0.263 164 A C -2.178 175.458 177.584 0.087 0.000 1.096 164 A CA -1.100 50.986 52.037 0.082 0.000 0.769 164 A CB -0.309 18.751 19.000 0.099 0.000 1.040 164 A HN 0.296 nan 8.150 nan 0.000 0.505 165 P HA 0.136 nan 4.420 nan 0.000 0.267 165 P C -2.209 175.145 177.300 0.090 0.000 1.328 165 P CA -1.206 61.954 63.100 0.100 0.000 0.990 165 P CB 0.483 32.259 31.700 0.127 0.000 1.168 166 P HA -0.247 nan 4.420 nan 0.000 0.221 166 P C 1.109 178.437 177.300 0.047 0.000 1.153 166 P CA 1.792 64.924 63.100 0.053 0.000 0.858 166 P CB 0.001 31.730 31.700 0.048 0.000 0.783 167 E N -0.848 119.381 120.200 0.047 0.000 2.152 167 E HA -0.114 4.202 4.350 -0.056 0.000 0.192 167 E C 1.742 178.344 176.600 0.003 0.000 0.983 167 E CA 1.099 57.519 56.400 0.034 0.000 0.818 167 E CB -0.415 29.308 29.700 0.037 0.000 0.758 167 E HN 0.372 nan 8.360 nan 0.000 0.467 168 K N 0.338 120.735 120.400 -0.005 0.000 2.121 168 K HA 0.041 4.327 4.320 -0.056 0.000 0.203 168 K C 2.227 178.680 176.600 -0.246 0.000 1.041 168 K CA 1.078 57.292 56.287 -0.121 0.000 0.969 168 K CB -0.192 32.274 32.500 -0.056 0.000 0.799 168 K HN 0.130 nan 8.250 nan 0.000 0.456 169 V N 1.188 121.013 119.914 -0.148 0.000 2.720 169 V HA -0.244 3.842 4.120 -0.056 0.000 0.256 169 V C 2.549 178.611 176.094 -0.053 0.000 1.082 169 V CA 1.558 63.781 62.300 -0.129 0.000 1.101 169 V CB -1.783 30.058 31.823 0.028 0.000 0.693 169 V HN 0.484 nan 8.190 nan 0.000 0.479 170 C N -0.377 118.911 119.300 -0.020 0.000 2.410 170 C HA -0.037 4.389 4.460 -0.056 0.000 0.281 170 C C 2.491 177.502 174.990 0.035 0.000 1.318 170 C CA 0.560 59.594 59.018 0.026 0.000 1.776 170 C CB -1.950 25.813 27.740 0.039 0.000 1.942 170 C HN 0.571 nan 8.230 nan 0.000 0.508 171 L N 0.764 121.974 121.223 -0.022 0.000 2.127 171 L HA -0.093 4.213 4.340 -0.056 0.000 0.211 171 L C 2.749 179.687 176.870 0.113 0.000 1.089 171 L CA 1.529 56.376 54.840 0.012 0.000 0.757 171 L CB -0.523 41.488 42.059 -0.079 0.000 0.899 171 L HN 0.345 nan 8.230 nan 0.000 0.434 172 I N -0.053 120.571 120.570 0.090 0.000 2.850 172 I HA -0.178 3.959 4.170 -0.056 0.000 0.266 172 I C 2.256 178.571 176.117 0.330 0.000 1.257 172 I CA 0.988 62.418 61.300 0.217 0.000 1.465 172 I CB -0.559 37.529 38.000 0.146 0.000 1.091 172 I HN 0.266 nan 8.210 nan 0.000 0.467 173 G N -0.961 108.012 108.800 0.289 0.000 2.712 173 G HA2 -0.112 3.815 3.960 -0.056 0.000 0.212 173 G HA3 -0.112 3.815 3.960 -0.056 0.000 0.212 173 G C 1.171 176.404 174.900 0.554 0.000 1.142 173 G CA 0.775 46.078 45.100 0.339 0.000 0.789 173 G HN 0.520 nan 8.290 nan 0.000 0.535 174 C N -2.563 117.084 119.300 0.578 0.000 3.462 174 C HA 0.390 4.817 4.460 -0.056 0.000 0.355 174 C C 2.817 178.055 174.990 0.413 0.000 1.909 174 C CA 1.592 61.015 59.018 0.674 0.000 1.792 174 C CB -0.555 27.465 27.740 0.467 0.000 2.083 174 C HN 0.351 nan 8.230 nan 0.000 0.552 175 G N 0.620 109.573 108.800 0.255 0.000 2.514 175 G HA2 -0.219 3.707 3.960 -0.056 0.000 0.217 175 G HA3 -0.219 3.707 3.960 -0.056 0.000 0.217 175 G C 1.325 176.309 174.900 0.139 0.000 1.198 175 G CA 1.701 46.896 45.100 0.159 0.000 0.780 175 G HN 0.639 nan 8.290 nan 0.000 0.565 176 F N 1.616 121.560 119.950 -0.011 0.000 2.149 176 F HA 0.070 4.564 4.527 -0.055 0.000 0.294 176 F C 2.974 178.709 175.800 -0.110 0.000 1.095 176 F CA 1.618 59.562 58.000 -0.094 0.000 1.276 176 F CB -0.219 38.682 39.000 -0.165 0.000 1.023 176 F HN 0.144 nan 8.300 nan 0.000 0.480 177 S N -0.140 115.547 115.700 -0.022 0.000 2.370 177 S HA -0.209 4.228 4.470 -0.056 0.000 0.226 177 S C 1.947 176.248 174.600 -0.497 0.000 1.033 177 S CA 1.912 59.920 58.200 -0.320 0.000 1.011 177 S CB -0.739 62.248 63.200 -0.355 0.000 0.852 177 S HN 0.486 nan 8.310 nan 0.000 0.457 178 T N 1.495 115.846 114.554 -0.339 0.000 2.643 178 T HA -0.051 4.265 4.350 -0.056 0.000 0.264 178 T C 2.096 176.672 174.700 -0.207 0.000 1.045 178 T CA 1.417 63.382 62.100 -0.225 0.000 1.155 178 T CB -1.048 67.840 68.868 0.033 0.000 0.863 178 T HN 0.533 nan 8.240 nan 0.000 0.420 179 G N 0.021 108.709 108.800 -0.186 0.000 2.459 179 G HA2 -0.279 3.648 3.960 -0.056 0.000 0.217 179 G HA3 -0.279 3.648 3.960 -0.056 0.000 0.217 179 G C 1.411 176.098 174.900 -0.355 0.000 1.183 179 G CA 1.137 46.098 45.100 -0.230 0.000 0.776 179 G HN 0.565 nan 8.290 nan 0.000 0.552 180 Y N 1.798 121.711 120.300 -0.645 0.000 2.097 180 Y HA -0.051 4.466 4.550 -0.055 0.000 0.282 180 Y C 2.830 178.433 175.900 -0.495 0.000 1.152 180 Y CA 2.016 59.675 58.100 -0.735 0.000 1.136 180 Y CB -0.621 37.049 38.460 -1.318 0.000 0.975 180 Y HN 0.125 nan 8.280 nan 0.000 0.498 181 G N -0.079 108.520 108.800 -0.334 0.000 2.440 181 G HA2 -0.294 3.633 3.960 -0.056 0.000 0.218 181 G HA3 -0.294 3.633 3.960 -0.056 0.000 0.218 181 G C 1.814 176.549 174.900 -0.274 0.000 1.154 181 G CA 1.025 45.947 45.100 -0.297 0.000 0.767 181 G HN 0.652 nan 8.290 nan 0.000 0.552 182 A N 0.826 123.507 122.820 -0.232 0.000 1.986 182 A HA 0.201 4.488 4.320 -0.056 0.000 0.220 182 A C 2.688 180.224 177.584 -0.080 0.000 1.171 182 A CA 2.424 54.399 52.037 -0.103 0.000 0.640 182 A CB -0.514 18.457 19.000 -0.048 0.000 0.811 182 A HN 0.745 nan 8.150 nan 0.000 0.451 183 A N -1.023 121.595 122.820 -0.337 0.000 1.862 183 A HA 0.198 4.485 4.320 -0.056 0.000 0.211 183 A C 2.167 179.577 177.584 -0.290 0.000 1.220 183 A CA 1.258 53.081 52.037 -0.356 0.000 0.616 183 A CB -0.848 17.783 19.000 -0.614 0.000 0.878 183 A HN 0.335 nan 8.150 nan 0.000 0.453 184 V N 0.241 119.879 119.914 -0.459 0.000 2.343 184 V HA -0.208 3.879 4.120 -0.056 0.000 0.247 184 V C 2.495 178.452 176.094 -0.228 0.000 1.051 184 V CA 2.583 64.640 62.300 -0.406 0.000 1.036 184 V CB -0.536 30.877 31.823 -0.683 0.000 0.654 184 V HN 0.667 nan 8.190 nan 0.000 0.451 185 K N -0.690 119.593 120.400 -0.196 0.000 2.157 185 K HA -0.029 4.258 4.320 -0.056 0.000 0.207 185 K C 2.245 178.813 176.600 -0.053 0.000 1.030 185 K CA 1.207 57.434 56.287 -0.100 0.000 0.965 185 K CB -0.293 32.155 32.500 -0.086 0.000 0.877 185 K HN 0.373 nan 8.250 nan 0.000 0.460 186 T N -0.163 114.367 114.554 -0.041 0.000 2.622 186 T HA -0.123 4.193 4.350 -0.056 0.000 0.266 186 T C 1.787 176.514 174.700 0.046 0.000 1.047 186 T CA 1.595 63.700 62.100 0.009 0.000 1.159 186 T CB -0.680 68.204 68.868 0.027 0.000 0.863 186 T HN 0.497 nan 8.240 nan 0.000 0.422 187 G N 0.415 109.266 108.800 0.086 0.000 2.683 187 G HA2 0.036 3.962 3.960 -0.056 0.000 0.213 187 G HA3 0.036 3.962 3.960 -0.056 0.000 0.213 187 G C 0.301 175.229 174.900 0.047 0.000 1.142 187 G CA -0.141 45.036 45.100 0.128 0.000 0.793 187 G HN 0.547 nan 8.290 nan 0.000 0.534 188 K N -0.140 120.239 120.400 -0.035 0.000 3.278 188 K HA -0.151 4.136 4.320 -0.056 0.000 0.270 188 K C 0.059 176.552 176.600 -0.178 0.000 0.955 188 K CA -0.082 56.159 56.287 -0.077 0.000 0.723 188 K CB -1.957 30.538 32.500 -0.009 0.000 1.382 188 K HN 0.183 nan 8.250 nan 0.000 0.461 189 V N 1.556 121.248 119.914 -0.369 0.000 2.752 189 V HA -0.164 3.922 4.120 -0.056 0.000 0.306 189 V C 1.070 176.967 176.094 -0.329 0.000 1.099 189 V CA 0.740 62.613 62.300 -0.712 0.000 1.240 189 V CB 0.189 31.705 31.823 -0.512 0.000 0.887 189 V HN 0.358 nan 8.190 nan 0.000 0.499 190 K N 7.010 127.288 120.400 -0.204 0.000 2.159 190 K HA 0.556 4.842 4.320 -0.056 0.000 0.266 190 K C -2.757 173.849 176.600 0.011 0.000 0.975 190 K CA -2.088 54.194 56.287 -0.008 0.000 0.865 190 K CB 1.456 34.019 32.500 0.105 0.000 1.087 190 K HN 0.358 nan 8.250 nan 0.000 0.446 191 P HA -0.070 nan 4.420 nan 0.000 0.258 191 P C 0.502 177.820 177.300 0.030 0.000 1.187 191 P CA 1.091 64.196 63.100 0.010 0.000 0.767 191 P CB 0.503 32.206 31.700 0.004 0.000 0.770 192 G N 2.361 111.184 108.800 0.039 0.000 2.253 192 G HA2 -0.226 3.701 3.960 -0.056 0.000 0.209 192 G HA3 -0.226 3.701 3.960 -0.056 0.000 0.209 192 G C 0.418 175.366 174.900 0.080 0.000 0.997 192 G CA 0.204 45.333 45.100 0.048 0.000 0.640 192 G HN 0.765 nan 8.290 nan 0.000 0.496 193 S N -0.275 115.500 115.700 0.124 0.000 2.617 193 S HA 0.587 5.024 4.470 -0.056 0.000 0.255 193 S C 0.096 174.809 174.600 0.188 0.000 1.318 193 S CA 0.818 59.143 58.200 0.208 0.000 0.978 193 S CB 1.431 64.896 63.200 0.441 0.000 0.961 193 S HN 0.599 nan 8.310 nan 0.000 0.582 194 T N 0.961 115.653 114.554 0.230 0.000 2.864 194 T HA 0.483 4.800 4.350 -0.056 0.000 0.310 194 T C -0.515 174.331 174.700 0.243 0.000 1.040 194 T CA -0.482 61.729 62.100 0.184 0.000 0.977 194 T CB -0.198 68.753 68.868 0.138 0.000 0.976 194 T HN 0.742 nan 8.240 nan 0.000 0.459 195 C N 2.845 122.288 119.300 0.238 0.000 2.365 195 C HA 0.855 5.282 4.460 -0.056 0.000 0.349 195 C C 0.294 175.433 174.990 0.248 0.000 1.191 195 C CA -0.830 58.378 59.018 0.317 0.000 2.114 195 C CB 0.925 28.871 27.740 0.344 0.000 2.367 195 C HN 0.673 nan 8.230 nan 0.000 0.530 196 V N 3.536 123.634 119.914 0.306 0.000 2.612 196 V HA 0.597 4.683 4.120 -0.056 0.000 0.301 196 V C -0.917 175.417 176.094 0.400 0.000 1.059 196 V CA -0.196 62.262 62.300 0.264 0.000 0.886 196 V CB 1.831 33.796 31.823 0.237 0.000 1.007 196 V HN 0.750 nan 8.190 nan 0.000 0.426 197 V N 7.255 127.351 119.914 0.303 0.000 2.394 197 V HA 0.517 4.603 4.120 -0.056 0.000 0.282 197 V C -0.436 175.842 176.094 0.306 0.000 1.031 197 V CA -0.435 62.071 62.300 0.343 0.000 0.881 197 V CB 1.358 33.280 31.823 0.166 0.000 0.982 197 V HN 0.733 nan 8.190 nan 0.000 0.451 198 F N 3.470 123.492 119.950 0.120 0.000 2.334 198 F HA 0.704 5.197 4.527 -0.056 0.000 0.365 198 F C 0.897 176.740 175.800 0.071 0.000 1.124 198 F CA -0.249 57.802 58.000 0.086 0.000 1.166 198 F CB 1.013 40.063 39.000 0.083 0.000 1.355 198 F HN 0.801 nan 8.300 nan 0.000 0.532 199 G N 4.132 113.013 108.800 0.135 0.000 3.393 199 G HA2 -0.079 3.848 3.960 -0.056 0.000 0.676 199 G HA3 -0.079 3.848 3.960 -0.056 0.000 0.676 199 G C -0.945 173.999 174.900 0.074 0.000 1.224 199 G CA -1.124 44.034 45.100 0.097 0.000 1.109 199 G HN 0.538 nan 8.290 nan 0.000 0.519 200 L N 3.036 124.300 121.223 0.069 0.000 2.923 200 L HA 0.479 4.786 4.340 -0.056 0.000 0.231 200 L C 1.443 178.340 176.870 0.045 0.000 1.300 200 L CA 0.156 55.035 54.840 0.065 0.000 1.184 200 L CB 0.071 42.196 42.059 0.110 0.000 1.511 200 L HN 0.704 nan 8.230 nan 0.000 0.448 201 G N -0.700 108.118 108.800 0.029 0.000 2.641 201 G HA2 0.386 4.312 3.960 -0.056 0.000 0.239 201 G HA3 0.386 4.312 3.960 -0.056 0.000 0.239 201 G C 0.960 175.862 174.900 0.003 0.000 1.402 201 G CA 0.225 45.331 45.100 0.011 0.000 1.046 201 G HN 0.309 nan 8.290 nan 0.000 0.565 202 G N -1.268 107.528 108.800 -0.007 0.000 2.402 202 G HA2 -0.079 3.848 3.960 -0.056 0.000 0.216 202 G HA3 -0.079 3.848 3.960 -0.056 0.000 0.216 202 G C 1.543 176.451 174.900 0.013 0.000 1.162 202 G CA 1.460 46.559 45.100 -0.003 0.000 0.777 202 G HN 0.405 nan 8.290 nan 0.000 0.539 203 V N 1.345 121.265 119.914 0.010 0.000 2.488 203 V HA 0.050 4.137 4.120 -0.056 0.000 0.246 203 V C 3.099 179.180 176.094 -0.022 0.000 1.046 203 V CA 1.580 63.882 62.300 0.004 0.000 1.053 203 V CB -0.786 31.047 31.823 0.016 0.000 0.679 203 V HN 0.408 nan 8.190 nan 0.000 0.458 204 G N 0.595 109.392 108.800 -0.005 0.000 2.459 204 G HA2 -0.229 3.698 3.960 -0.056 0.000 0.217 204 G HA3 -0.229 3.698 3.960 -0.056 0.000 0.217 204 G C 1.542 176.420 174.900 -0.037 0.000 1.183 204 G CA 1.058 46.153 45.100 -0.009 0.000 0.776 204 G HN 0.478 nan 8.290 nan 0.000 0.552 205 L N 0.913 122.129 121.223 -0.013 0.000 2.191 205 L HA -0.066 4.241 4.340 -0.056 0.000 0.212 205 L C 3.116 179.972 176.870 -0.022 0.000 1.103 205 L CA 0.934 55.768 54.840 -0.009 0.000 0.769 205 L CB -0.350 41.718 42.059 0.015 0.000 0.908 205 L HN 0.167 nan 8.230 nan 0.000 0.438 206 S N 0.048 115.729 115.700 -0.031 0.000 2.356 206 S HA -0.174 4.263 4.470 -0.056 0.000 0.223 206 S C 2.093 176.575 174.600 -0.196 0.000 1.032 206 S CA 1.472 59.632 58.200 -0.066 0.000 1.005 206 S CB -0.411 62.733 63.200 -0.092 0.000 0.867 206 S HN 0.457 nan 8.310 nan 0.000 0.449 207 V N 1.697 121.467 119.914 -0.240 0.000 2.343 207 V HA -0.137 3.950 4.120 -0.056 0.000 0.247 207 V C 1.836 177.720 176.094 -0.351 0.000 1.051 207 V CA 1.607 63.665 62.300 -0.403 0.000 1.036 207 V CB -0.880 30.609 31.823 -0.556 0.000 0.654 207 V HN 0.512 nan 8.190 nan 0.000 0.451 208 I N -0.265 120.179 120.570 -0.209 0.000 2.185 208 I HA -0.329 3.808 4.170 -0.056 0.000 0.246 208 I C 2.836 178.890 176.117 -0.104 0.000 1.088 208 I CA 2.716 63.938 61.300 -0.131 0.000 1.347 208 I CB -0.350 37.617 38.000 -0.056 0.000 1.041 208 I HN 0.356 nan 8.210 nan 0.000 0.415 209 M N 0.002 119.557 119.600 -0.075 0.000 2.132 209 M HA -0.102 4.345 4.480 -0.056 0.000 0.263 209 M C 2.414 178.680 176.300 -0.058 0.000 1.065 209 M CA 1.937 57.235 55.300 -0.004 0.000 1.122 209 M CB -0.875 31.775 32.600 0.083 0.000 1.365 209 M HN 0.349 nan 8.290 nan 0.000 0.411 210 G N 0.073 108.741 108.800 -0.219 0.000 2.459 210 G HA2 -0.222 3.704 3.960 -0.056 0.000 0.217 210 G HA3 -0.222 3.704 3.960 -0.056 0.000 0.217 210 G C 1.497 176.196 174.900 -0.335 0.000 1.183 210 G CA 1.205 46.035 45.100 -0.451 0.000 0.776 210 G HN 0.500 nan 8.290 nan 0.000 0.552 211 C N 0.187 119.309 119.300 -0.297 0.000 2.413 211 C HA 0.009 4.436 4.460 -0.056 0.000 0.277 211 C C 2.687 177.610 174.990 -0.111 0.000 1.265 211 C CA 1.110 60.008 59.018 -0.200 0.000 1.752 211 C CB -0.764 26.884 27.740 -0.153 0.000 1.998 211 C HN 0.536 nan 8.230 nan 0.000 0.489 212 K N 0.695 121.050 120.400 -0.075 0.000 2.147 212 K HA -0.122 4.165 4.320 -0.056 0.000 0.205 212 K C 2.174 178.776 176.600 0.004 0.000 1.049 212 K CA 1.316 57.594 56.287 -0.015 0.000 0.936 212 K CB -0.134 32.377 32.500 0.018 0.000 0.722 212 K HN 0.367 nan 8.250 nan 0.000 0.446 213 S N -0.138 115.560 115.700 -0.003 0.000 2.414 213 S HA 0.010 4.446 4.470 -0.056 0.000 0.227 213 S C 1.731 176.317 174.600 -0.022 0.000 1.022 213 S CA 0.794 59.015 58.200 0.035 0.000 0.958 213 S CB 0.066 63.331 63.200 0.109 0.000 0.797 213 S HN 0.475 nan 8.310 nan 0.000 0.493 214 A N 0.460 123.225 122.820 -0.091 0.000 1.969 214 A HA 0.337 4.624 4.320 -0.056 0.000 0.218 214 A C 1.777 179.329 177.584 -0.054 0.000 1.169 214 A CA 1.483 53.459 52.037 -0.102 0.000 0.635 214 A CB -0.747 18.152 19.000 -0.168 0.000 0.810 214 A HN 0.975 nan 8.150 nan 0.000 0.445 215 G N -2.632 106.147 108.800 -0.034 0.000 2.168 215 G HA2 0.206 4.133 3.960 -0.056 0.000 0.197 215 G HA3 0.206 4.133 3.960 -0.056 0.000 0.197 215 G C 0.398 175.298 174.900 -0.000 0.000 0.997 215 G CA 0.177 45.272 45.100 -0.008 0.000 0.658 215 G HN 1.615 nan 8.290 nan 0.000 0.513 216 A N 0.680 123.495 122.820 -0.010 0.000 2.591 216 A HA 0.522 4.809 4.320 -0.056 0.000 0.244 216 A C 1.761 179.365 177.584 0.033 0.000 1.031 216 A CA 1.721 53.770 52.037 0.021 0.000 0.767 216 A CB 0.319 19.333 19.000 0.023 0.000 0.942 216 A HN 1.672 nan 8.150 nan 0.000 0.514 217 S N 2.892 118.621 115.700 0.047 0.000 2.383 217 S HA -0.033 4.404 4.470 -0.056 0.000 0.227 217 S C 0.949 175.574 174.600 0.041 0.000 1.026 217 S CA 1.157 59.382 58.200 0.041 0.000 0.981 217 S CB -0.102 63.125 63.200 0.046 0.000 0.818 217 S HN 0.749 nan 8.310 nan 0.000 0.472 218 R N -0.009 120.524 120.500 0.055 0.000 2.574 218 R HA 0.599 4.906 4.340 -0.056 0.000 0.288 218 R C -1.489 174.847 176.300 0.060 0.000 1.004 218 R CA -0.422 55.707 56.100 0.049 0.000 0.895 218 R CB 1.871 32.202 30.300 0.051 0.000 1.191 218 R HN 0.275 nan 8.270 nan 0.000 0.444 219 I N 4.447 125.040 120.570 0.039 0.000 2.447 219 I HA 0.432 4.569 4.170 -0.056 0.000 0.287 219 I C -0.475 175.652 176.117 0.017 0.000 1.023 219 I CA -0.701 60.625 61.300 0.044 0.000 1.083 219 I CB 2.012 40.024 38.000 0.020 0.000 1.245 219 I HN 0.423 nan 8.210 nan 0.000 0.434 220 I N 4.828 125.415 120.570 0.028 0.000 2.362 220 I HA 0.421 4.558 4.170 -0.056 0.000 0.289 220 I C 0.597 176.686 176.117 -0.047 0.000 0.994 220 I CA -0.377 60.907 61.300 -0.027 0.000 1.158 220 I CB 1.900 39.889 38.000 -0.019 0.000 1.315 220 I HN 0.660 nan 8.210 nan 0.000 0.451 221 G N 7.566 116.290 108.800 -0.127 0.000 2.325 221 G HA2 0.637 4.564 3.960 -0.056 0.000 0.298 221 G HA3 0.637 4.564 3.960 -0.056 0.000 0.298 221 G C -0.507 174.250 174.900 -0.239 0.000 1.134 221 G CA -0.354 44.661 45.100 -0.141 0.000 0.876 221 G HN 0.491 nan 8.290 nan 0.000 0.452 222 I N 2.201 122.650 120.570 -0.201 0.000 2.362 222 I HA 0.375 4.511 4.170 -0.056 0.000 0.289 222 I C -1.033 175.012 176.117 -0.119 0.000 0.994 222 I CA -0.515 60.617 61.300 -0.282 0.000 1.158 222 I CB 2.103 39.716 38.000 -0.645 0.000 1.315 222 I HN 0.394 nan 8.210 nan 0.000 0.451 223 D N 4.540 124.974 120.400 0.056 0.000 2.803 223 D HA 0.281 4.888 4.640 -0.056 0.000 0.218 223 D C 0.229 176.647 176.300 0.196 0.000 1.245 223 D CA -0.562 53.534 54.000 0.160 0.000 0.821 223 D CB 1.995 42.939 40.800 0.240 0.000 1.626 223 D HN 0.323 nan 8.370 nan 0.000 0.487 224 L N 1.399 122.681 121.223 0.099 0.000 2.201 224 L HA 0.017 4.324 4.340 -0.056 0.000 0.212 224 L C 0.799 177.667 176.870 -0.003 0.000 1.105 224 L CA 0.712 55.589 54.840 0.062 0.000 0.775 224 L CB -0.112 41.984 42.059 0.062 0.000 0.913 224 L HN 0.381 nan 8.230 nan 0.000 0.440 225 N N 0.682 119.363 118.700 -0.031 0.000 2.462 225 N HA 0.028 4.734 4.740 -0.056 0.000 0.242 225 N C 0.618 175.898 175.510 -0.385 0.000 1.010 225 N CA -0.020 52.951 53.050 -0.132 0.000 0.939 225 N CB 1.022 39.468 38.487 -0.068 0.000 1.127 225 N HN 0.046 nan 8.380 nan 0.000 0.509 226 K N 1.757 121.814 120.400 -0.571 0.000 2.442 226 K HA -0.072 4.215 4.320 -0.056 0.000 0.198 226 K C 0.010 176.141 176.600 -0.781 0.000 1.042 226 K CA 0.673 56.262 56.287 -1.164 0.000 0.958 226 K CB 0.399 32.496 32.500 -0.671 0.000 0.766 226 K HN 0.511 nan 8.250 nan 0.000 0.474 227 D N 0.881 121.053 120.400 -0.380 0.000 2.363 227 D HA -0.052 4.554 4.640 -0.056 0.000 0.220 227 D C 1.518 177.745 176.300 -0.121 0.000 0.994 227 D CA 0.619 54.500 54.000 -0.197 0.000 0.890 227 D CB 0.284 41.018 40.800 -0.111 0.000 0.906 227 D HN 0.051 nan 8.370 nan 0.000 0.530 228 K N 0.125 120.449 120.400 -0.126 0.000 2.186 228 K HA 0.008 4.294 4.320 -0.056 0.000 0.202 228 K C 1.882 178.600 176.600 0.196 0.000 1.052 228 K CA 0.088 56.398 56.287 0.040 0.000 0.965 228 K CB -0.360 32.190 32.500 0.082 0.000 0.746 228 K HN 0.111 nan 8.250 nan 0.000 0.457 229 F N 2.104 122.050 119.950 -0.008 0.000 2.045 229 F HA -0.275 4.219 4.527 -0.056 0.000 0.297 229 F C 2.508 178.307 175.800 -0.003 0.000 1.114 229 F CA 1.608 59.604 58.000 -0.007 0.000 1.207 229 F CB -1.470 37.526 39.000 -0.007 0.000 0.964 229 F HN 0.268 nan 8.300 nan 0.000 0.486 230 E N 0.441 120.760 120.200 0.199 0.000 2.147 230 E HA -0.310 4.007 4.350 -0.056 0.000 0.199 230 E C 2.159 178.805 176.600 0.077 0.000 1.005 230 E CA 2.072 58.536 56.400 0.107 0.000 0.810 230 E CB -0.099 29.640 29.700 0.064 0.000 0.736 230 E HN 0.196 nan 8.360 nan 0.000 0.460 231 K N 0.311 120.754 120.400 0.071 0.000 2.076 231 K HA 0.090 4.377 4.320 -0.056 0.000 0.204 231 K C 1.845 178.476 176.600 0.052 0.000 1.051 231 K CA 1.289 57.605 56.287 0.049 0.000 0.949 231 K CB -0.549 31.970 32.500 0.031 0.000 0.726 231 K HN 0.199 nan 8.250 nan 0.000 0.443 232 A N 1.241 124.104 122.820 0.071 0.000 1.873 232 A HA -0.208 4.079 4.320 -0.056 0.000 0.218 232 A C 2.210 179.814 177.584 0.034 0.000 1.193 232 A CA 2.204 54.272 52.037 0.051 0.000 0.629 232 A CB -0.622 18.413 19.000 0.059 0.000 0.826 232 A HN 0.379 nan 8.150 nan 0.000 0.447 233 M N -0.742 118.882 119.600 0.040 0.000 2.213 233 M HA -0.149 4.298 4.480 -0.056 0.000 0.263 233 M C 2.499 178.817 176.300 0.031 0.000 1.062 233 M CA 1.411 56.727 55.300 0.027 0.000 1.105 233 M CB -0.899 31.721 32.600 0.033 0.000 1.385 233 M HN 0.539 nan 8.290 nan 0.000 0.417 234 A N 0.161 123.004 122.820 0.037 0.000 1.873 234 A HA -0.077 4.210 4.320 -0.056 0.000 0.215 234 A C 2.335 179.942 177.584 0.039 0.000 1.186 234 A CA 1.503 53.562 52.037 0.037 0.000 0.616 234 A CB -0.887 18.135 19.000 0.036 0.000 0.823 234 A HN 0.288 nan 8.150 nan 0.000 0.442 235 V N -1.285 118.653 119.914 0.040 0.000 2.343 235 V HA 0.069 4.156 4.120 -0.056 0.000 0.247 235 V C 2.024 178.142 176.094 0.040 0.000 1.051 235 V CA 2.070 64.397 62.300 0.045 0.000 1.036 235 V CB -0.327 31.520 31.823 0.040 0.000 0.654 235 V HN 0.888 nan 8.190 nan 0.000 0.451 236 G N -2.040 106.775 108.800 0.026 0.000 4.386 236 G HA2 0.204 4.130 3.960 -0.056 0.000 0.219 236 G HA3 0.204 4.130 3.960 -0.056 0.000 0.219 236 G C 0.249 175.152 174.900 0.006 0.000 0.758 236 G CA 0.074 45.185 45.100 0.019 0.000 0.861 236 G HN 0.684 nan 8.290 nan 0.000 0.642 237 A N 1.332 124.151 122.820 -0.001 0.000 2.520 237 A HA 0.523 4.810 4.320 -0.056 0.000 0.245 237 A C 1.634 179.207 177.584 -0.018 0.000 1.072 237 A CA 1.321 53.348 52.037 -0.018 0.000 0.761 237 A CB 0.237 19.213 19.000 -0.039 0.000 1.004 237 A HN 0.951 nan 8.150 nan 0.000 0.499 238 T N -0.440 114.103 114.554 -0.019 0.000 3.067 238 T HA 0.218 4.535 4.350 -0.056 0.000 0.261 238 T C 0.317 174.996 174.700 -0.034 0.000 1.110 238 T CA 0.844 62.935 62.100 -0.014 0.000 1.113 238 T CB -0.490 68.377 68.868 -0.002 0.000 0.917 238 T HN 0.953 nan 8.240 nan 0.000 0.499 239 E N -0.934 119.226 120.200 -0.067 0.000 2.393 239 E HA 0.445 4.761 4.350 -0.056 0.000 0.282 239 E C -1.840 174.634 176.600 -0.210 0.000 1.096 239 E CA -1.198 55.134 56.400 -0.113 0.000 0.866 239 E CB 0.384 30.034 29.700 -0.083 0.000 1.232 239 E HN 0.189 nan 8.360 nan 0.000 0.431 240 C N 1.313 120.390 119.300 -0.372 0.000 2.971 240 C HA 0.951 5.377 4.460 -0.056 0.000 0.310 240 C C -0.392 174.173 174.990 -0.708 0.000 1.285 240 C CA -0.604 58.005 59.018 -0.682 0.000 1.593 240 C CB 0.712 27.666 27.740 -1.310 0.000 2.076 240 C HN 0.832 nan 8.230 nan 0.000 0.472 241 I N -1.302 118.874 120.570 -0.657 0.000 2.984 241 I HA 0.733 4.870 4.170 -0.056 0.000 0.303 241 I C -0.839 175.254 176.117 -0.040 0.000 1.381 241 I CA -0.184 60.955 61.300 -0.268 0.000 0.988 241 I CB 1.975 39.888 38.000 -0.145 0.000 1.307 241 I HN 0.566 nan 8.210 nan 0.000 0.460 242 S N 2.990 118.780 115.700 0.150 0.000 2.472 242 S HA 0.614 5.050 4.470 -0.056 0.000 0.303 242 S C -2.019 172.612 174.600 0.051 0.000 1.099 242 S CA -1.533 56.768 58.200 0.167 0.000 1.077 242 S CB 1.599 64.927 63.200 0.212 0.000 1.031 242 S HN 0.598 nan 8.310 nan 0.000 0.487 243 P HA -0.118 nan 4.420 nan 0.000 0.217 243 P C 0.724 178.042 177.300 0.030 0.000 1.148 243 P CA 1.196 64.303 63.100 0.011 0.000 0.834 243 P CB 0.159 31.874 31.700 0.026 0.000 0.783 244 K N -1.052 119.371 120.400 0.039 0.000 2.459 244 K HA 0.001 4.288 4.320 -0.056 0.000 0.193 244 K C 0.990 177.610 176.600 0.033 0.000 1.030 244 K CA 0.641 56.949 56.287 0.035 0.000 1.026 244 K CB -0.552 31.968 32.500 0.033 0.000 0.809 244 K HN 0.208 nan 8.250 nan 0.000 0.504 245 D N 1.035 121.459 120.400 0.039 0.000 2.263 245 D HA -0.068 4.539 4.640 -0.056 0.000 0.208 245 D C 0.670 176.984 176.300 0.025 0.000 0.971 245 D CA 0.868 54.890 54.000 0.037 0.000 0.867 245 D CB 0.260 41.086 40.800 0.044 0.000 0.929 245 D HN 0.020 nan 8.370 nan 0.000 0.492 246 S N -2.147 113.565 115.700 0.021 0.000 2.595 246 S HA 0.334 4.771 4.470 -0.056 0.000 0.281 246 S C 0.611 175.222 174.600 0.018 0.000 1.117 246 S CA -0.600 57.610 58.200 0.017 0.000 0.873 246 S CB 2.008 65.215 63.200 0.012 0.000 1.108 246 S HN -0.106 nan 8.310 nan 0.000 0.477 247 T N 1.327 115.890 114.554 0.015 0.000 3.044 247 T HA 0.168 4.484 4.350 -0.056 0.000 0.255 247 T C 0.479 175.188 174.700 0.015 0.000 1.073 247 T CA 0.480 62.589 62.100 0.015 0.000 1.125 247 T CB -0.334 68.541 68.868 0.013 0.000 0.908 247 T HN 0.657 nan 8.240 nan 0.000 0.480 248 K N 2.107 122.515 120.400 0.013 0.000 2.270 248 K HA 0.314 4.601 4.320 -0.056 0.000 0.276 248 K C -2.850 173.760 176.600 0.016 0.000 1.023 248 K CA -1.678 54.615 56.287 0.011 0.000 0.955 248 K CB 0.181 32.685 32.500 0.006 0.000 0.975 248 K HN -0.050 nan 8.250 nan 0.000 0.471 249 P HA -0.159 nan 4.420 nan 0.000 0.265 249 P C 0.667 177.988 177.300 0.035 0.000 1.167 249 P CA 0.007 63.124 63.100 0.028 0.000 0.760 249 P CB 0.281 31.993 31.700 0.020 0.000 0.783 250 I N 3.233 123.839 120.570 0.059 0.000 2.286 250 I HA -0.277 3.860 4.170 -0.056 0.000 0.248 250 I C 1.879 178.042 176.117 0.077 0.000 1.115 250 I CA 2.092 63.434 61.300 0.070 0.000 1.392 250 I CB -0.661 37.409 38.000 0.117 0.000 1.065 250 I HN 0.377 nan 8.210 nan 0.000 0.418 251 S N -0.477 115.267 115.700 0.075 0.000 2.383 251 S HA -0.276 4.161 4.470 -0.056 0.000 0.229 251 S C 2.041 176.643 174.600 0.004 0.000 1.030 251 S CA 1.453 59.677 58.200 0.039 0.000 1.002 251 S CB -0.839 62.363 63.200 0.003 0.000 0.829 251 S HN 0.703 nan 8.310 nan 0.000 0.467 252 E N 0.920 121.120 120.200 0.001 0.000 2.152 252 E HA -0.083 4.234 4.350 -0.056 0.000 0.192 252 E C 1.852 178.448 176.600 -0.008 0.000 0.983 252 E CA 0.952 57.345 56.400 -0.012 0.000 0.818 252 E CB -0.121 29.573 29.700 -0.010 0.000 0.758 252 E HN 0.451 nan 8.360 nan 0.000 0.467 253 V N 1.276 121.192 119.914 0.003 0.000 2.237 253 V HA -0.282 3.805 4.120 -0.056 0.000 0.245 253 V C 2.485 178.578 176.094 -0.002 0.000 1.046 253 V CA 1.613 63.913 62.300 0.000 0.000 1.007 253 V CB -0.536 31.288 31.823 0.001 0.000 0.638 253 V HN 0.327 nan 8.190 nan 0.000 0.445 254 L N 0.078 121.307 121.223 0.009 0.000 2.079 254 L HA -0.196 4.110 4.340 -0.056 0.000 0.210 254 L C 2.767 179.635 176.870 -0.004 0.000 1.081 254 L CA 1.808 56.655 54.840 0.013 0.000 0.752 254 L CB -0.638 41.451 42.059 0.050 0.000 0.896 254 L HN 0.416 nan 8.230 nan 0.000 0.433 255 S N 0.084 115.772 115.700 -0.020 0.000 2.359 255 S HA -0.261 4.175 4.470 -0.056 0.000 0.222 255 S C 1.839 176.419 174.600 -0.034 0.000 1.038 255 S CA 1.949 60.121 58.200 -0.048 0.000 1.051 255 S CB -0.165 62.995 63.200 -0.066 0.000 0.944 255 S HN 0.487 nan 8.310 nan 0.000 0.433 256 E N 0.089 120.275 120.200 -0.023 0.000 2.268 256 E HA -0.049 4.268 4.350 -0.056 0.000 0.195 256 E C 2.164 178.760 176.600 -0.007 0.000 0.995 256 E CA 0.948 57.339 56.400 -0.015 0.000 0.836 256 E CB -0.148 29.545 29.700 -0.012 0.000 0.763 256 E HN 0.552 nan 8.360 nan 0.000 0.491 257 M N 0.204 119.801 119.600 -0.006 0.000 2.156 257 M HA -0.111 4.335 4.480 -0.056 0.000 0.264 257 M C 2.319 178.623 176.300 0.006 0.000 1.067 257 M CA 1.737 57.035 55.300 -0.002 0.000 1.131 257 M CB -0.099 32.499 32.600 -0.005 0.000 1.368 257 M HN 0.194 nan 8.290 nan 0.000 0.416 258 T N -3.641 110.918 114.554 0.009 0.000 3.057 258 T HA 0.283 4.599 4.350 -0.056 0.000 0.254 258 T C 1.189 175.904 174.700 0.026 0.000 1.094 258 T CA 0.526 62.640 62.100 0.023 0.000 1.088 258 T CB 0.144 69.033 68.868 0.034 0.000 0.934 258 T HN 0.562 nan 8.240 nan 0.000 0.497 259 G N 2.441 111.247 108.800 0.010 0.000 2.303 259 G HA2 -0.237 3.690 3.960 -0.056 0.000 0.260 259 G HA3 -0.237 3.690 3.960 -0.056 0.000 0.260 259 G C 0.097 175.002 174.900 0.008 0.000 1.106 259 G CA -0.023 45.084 45.100 0.011 0.000 0.900 259 G HN 0.757 nan 8.290 nan 0.000 0.495 260 N N -0.332 118.346 118.700 -0.036 0.000 2.705 260 N HA -0.196 4.510 4.740 -0.056 0.000 0.255 260 N C 0.431 175.921 175.510 -0.033 0.000 1.008 260 N CA 1.522 54.501 53.050 -0.119 0.000 0.742 260 N CB -1.240 37.138 38.487 -0.182 0.000 0.906 260 N HN 0.910 nan 8.380 nan 0.000 0.541 261 N N -0.612 118.121 118.700 0.055 0.000 2.365 261 N HA 0.070 4.776 4.740 -0.056 0.000 0.257 261 N C -0.765 174.839 175.510 0.156 0.000 1.287 261 N CA -0.236 52.931 53.050 0.196 0.000 0.882 261 N CB 0.445 39.038 38.487 0.176 0.000 1.250 261 N HN -0.001 nan 8.380 nan 0.000 0.507 262 V N 1.510 121.456 119.914 0.054 0.000 2.400 262 V HA 0.098 4.184 4.120 -0.056 0.000 0.263 262 V C 1.719 177.822 176.094 0.014 0.000 1.026 262 V CA 0.329 62.653 62.300 0.040 0.000 1.077 262 V CB 0.571 32.393 31.823 -0.002 0.000 1.054 262 V HN 0.339 nan 8.190 nan 0.000 0.477 263 G N 4.157 112.994 108.800 0.062 0.000 2.408 263 G HA2 -0.020 3.907 3.960 -0.056 0.000 0.215 263 G HA3 -0.020 3.907 3.960 -0.056 0.000 0.215 263 G C 0.169 174.745 174.900 -0.539 0.000 1.156 263 G CA 0.414 45.444 45.100 -0.117 0.000 0.793 263 G HN 0.560 nan 8.290 nan 0.000 0.535 264 Y N -0.941 119.356 120.300 -0.004 0.000 2.545 264 Y HA 0.632 5.148 4.550 -0.055 0.000 0.348 264 Y C -0.382 175.372 175.900 -0.244 0.000 1.002 264 Y CA -0.838 57.159 58.100 -0.172 0.000 1.039 264 Y CB 2.418 40.792 38.460 -0.142 0.000 1.271 264 Y HN -0.175 nan 8.280 nan 0.000 0.467 265 T N 2.935 117.267 114.554 -0.370 0.000 3.032 265 T HA 0.556 4.873 4.350 -0.056 0.000 0.312 265 T C -1.602 172.788 174.700 -0.516 0.000 1.078 265 T CA -0.778 61.160 62.100 -0.270 0.000 1.028 265 T CB 0.471 69.230 68.868 -0.182 0.000 1.091 265 T HN 0.280 nan 8.240 nan 0.000 0.457 266 F N 1.843 121.854 119.950 0.101 0.000 2.477 266 F HA 0.435 4.929 4.527 -0.055 0.000 0.335 266 F C 0.555 176.405 175.800 0.085 0.000 1.130 266 F CA -0.996 57.049 58.000 0.076 0.000 0.948 266 F CB 1.424 40.464 39.000 0.066 0.000 1.154 266 F HN 0.343 nan 8.300 nan 0.000 0.439 267 E N 3.707 124.006 120.200 0.164 0.000 2.046 267 E HA 0.347 4.663 4.350 -0.056 0.000 0.279 267 E C -1.046 175.647 176.600 0.154 0.000 0.989 267 E CA -0.193 56.285 56.400 0.129 0.000 0.798 267 E CB 1.326 31.044 29.700 0.032 0.000 1.086 267 E HN 0.509 nan 8.360 nan 0.000 0.399 268 V N 6.558 126.576 119.914 0.173 0.000 2.326 268 V HA 0.306 4.393 4.120 -0.056 0.000 0.254 268 V C 0.684 176.826 176.094 0.081 0.000 1.022 268 V CA -0.176 62.194 62.300 0.115 0.000 1.074 268 V CB -0.301 31.582 31.823 0.100 0.000 1.305 268 V HN 0.645 nan 8.190 nan 0.000 0.506 269 I N 0.756 121.358 120.570 0.053 0.000 3.680 269 I HA 0.567 4.703 4.170 -0.056 0.000 0.261 269 I C 1.669 177.743 176.117 -0.071 0.000 1.121 269 I CA 0.680 61.957 61.300 -0.038 0.000 1.429 269 I CB 0.927 38.874 38.000 -0.087 0.000 1.719 269 I HN 0.523 nan 8.210 nan 0.000 0.413 270 G N 0.983 109.750 108.800 -0.055 0.000 2.155 270 G HA2 -0.100 3.827 3.960 -0.056 0.000 0.130 270 G HA3 -0.100 3.827 3.960 -0.056 0.000 0.130 270 G C -0.360 174.597 174.900 0.094 0.000 1.027 270 G CA -0.645 44.471 45.100 0.027 0.000 0.705 270 G HN 0.276 nan 8.290 nan 0.000 0.496 271 H N 0.097 119.219 119.070 0.087 0.000 2.492 271 H HA 0.569 5.092 4.556 -0.056 0.000 0.345 271 H C 1.705 177.073 175.328 0.066 0.000 1.136 271 H CA -0.734 55.356 56.048 0.070 0.000 1.202 271 H CB 1.528 31.342 29.762 0.086 0.000 1.524 271 H HN 0.017 nan 8.280 nan 0.000 0.506 272 L N 0.988 122.320 121.223 0.182 0.000 1.970 272 L HA -0.198 4.109 4.340 -0.056 0.000 0.212 272 L C 2.442 179.388 176.870 0.125 0.000 1.071 272 L CA 1.482 56.395 54.840 0.122 0.000 0.751 272 L CB -0.294 41.817 42.059 0.086 0.000 0.889 272 L HN 0.666 nan 8.230 nan 0.000 0.432 273 E N 0.533 120.807 120.200 0.124 0.000 2.065 273 E HA -0.287 4.030 4.350 -0.056 0.000 0.201 273 E C 1.840 178.514 176.600 0.124 0.000 1.016 273 E CA 2.393 58.861 56.400 0.113 0.000 0.818 273 E CB -1.261 28.500 29.700 0.102 0.000 0.749 273 E HN 0.606 nan 8.360 nan 0.000 0.453 274 T N -1.266 113.395 114.554 0.177 0.000 3.072 274 T HA 0.040 4.357 4.350 -0.056 0.000 0.266 274 T C 1.926 176.640 174.700 0.024 0.000 1.127 274 T CA 1.004 63.205 62.100 0.169 0.000 1.107 274 T CB -0.211 68.844 68.868 0.313 0.000 0.910 274 T HN 0.064 nan 8.240 nan 0.000 0.513 275 M N 0.143 119.784 119.600 0.068 0.000 2.200 275 M HA 0.051 4.498 4.480 -0.056 0.000 0.265 275 M C 1.579 177.906 176.300 0.045 0.000 1.066 275 M CA 1.237 56.580 55.300 0.071 0.000 1.127 275 M CB -0.080 32.593 32.600 0.122 0.000 1.379 275 M HN 0.171 nan 8.290 nan 0.000 0.420 276 I N 0.654 121.236 120.570 0.019 0.000 2.277 276 I HA -0.228 3.909 4.170 -0.056 0.000 0.243 276 I C 1.802 177.846 176.117 -0.121 0.000 1.094 276 I CA 1.475 62.742 61.300 -0.055 0.000 1.393 276 I CB -1.480 36.527 38.000 0.011 0.000 1.078 276 I HN 0.416 nan 8.210 nan 0.000 0.417 277 D N 1.145 121.501 120.400 -0.073 0.000 2.371 277 D HA -0.043 4.564 4.640 -0.056 0.000 0.221 277 D C 1.817 177.945 176.300 -0.285 0.000 0.986 277 D CA 0.836 54.792 54.000 -0.074 0.000 0.899 277 D CB 0.177 41.031 40.800 0.090 0.000 0.902 277 D HN 0.283 nan 8.370 nan 0.000 0.530 278 A N 0.955 123.448 122.820 -0.545 0.000 1.935 278 A HA 0.028 4.315 4.320 -0.056 0.000 0.214 278 A C 2.109 179.421 177.584 -0.453 0.000 1.178 278 A CA 0.275 51.764 52.037 -0.912 0.000 0.640 278 A CB -0.433 18.047 19.000 -0.866 0.000 0.825 278 A HN 0.214 nan 8.150 nan 0.000 0.447 279 L N 0.271 121.277 121.223 -0.362 0.000 1.948 279 L HA -0.042 4.265 4.340 -0.056 0.000 0.212 279 L C 2.634 179.305 176.870 -0.332 0.000 1.074 279 L CA 2.542 57.122 54.840 -0.434 0.000 0.753 279 L CB -1.135 40.487 42.059 -0.728 0.000 0.888 279 L HN 0.324 nan 8.230 nan 0.000 0.432 280 A N -0.511 122.147 122.820 -0.270 0.000 1.927 280 A HA -0.301 3.986 4.320 -0.056 0.000 0.220 280 A C 2.350 179.844 177.584 -0.149 0.000 1.185 280 A CA 2.663 54.591 52.037 -0.181 0.000 0.639 280 A CB -1.449 17.480 19.000 -0.119 0.000 0.820 280 A HN 0.762 nan 8.150 nan 0.000 0.451 281 S N -1.099 114.522 115.700 -0.130 0.000 2.547 281 S HA 0.003 4.440 4.470 -0.056 0.000 0.235 281 S C 0.905 175.451 174.600 -0.091 0.000 0.980 281 S CA 0.331 58.494 58.200 -0.061 0.000 0.941 281 S CB -1.904 61.340 63.200 0.074 0.000 0.763 281 S HN 0.984 nan 8.310 nan 0.000 0.532 282 C N 0.938 120.147 119.300 -0.152 0.000 2.364 282 C HA 0.610 5.037 4.460 -0.056 0.000 0.356 282 C C 0.489 175.369 174.990 -0.184 0.000 1.201 282 C CA -1.528 57.393 59.018 -0.161 0.000 2.227 282 C CB -0.692 26.932 27.740 -0.194 0.000 2.387 282 C HN 0.565 nan 8.230 nan 0.000 0.546 283 H N 3.398 122.268 119.070 -0.334 0.000 3.157 283 H HA 0.033 4.556 4.556 -0.056 0.000 0.299 283 H C 1.748 176.837 175.328 -0.399 0.000 0.961 283 H CA 0.702 56.474 56.048 -0.459 0.000 1.428 283 H CB 0.711 29.911 29.762 -0.938 0.000 1.459 283 H HN 0.883 nan 8.280 nan 0.000 0.566 284 M N 2.617 122.159 119.600 -0.096 0.000 2.327 284 M HA -0.263 4.183 4.480 -0.056 0.000 0.258 284 M C 0.859 177.133 176.300 -0.043 0.000 1.079 284 M CA 2.052 57.313 55.300 -0.064 0.000 1.056 284 M CB -0.164 32.398 32.600 -0.063 0.000 1.387 284 M HN 0.682 nan 8.290 nan 0.000 0.423 285 N N -0.183 118.503 118.700 -0.024 0.000 2.646 285 N HA 0.002 4.709 4.740 -0.056 0.000 0.214 285 N C 0.982 176.400 175.510 -0.155 0.000 1.042 285 N CA 0.573 53.552 53.050 -0.119 0.000 0.925 285 N CB 0.363 38.791 38.487 -0.098 0.000 1.383 285 N HN 0.615 nan 8.380 nan 0.000 0.439 286 Y N -0.255 119.891 120.300 -0.256 0.000 2.584 286 Y HA 0.574 5.090 4.550 -0.056 0.000 0.254 286 Y C 0.443 176.200 175.900 -0.238 0.000 1.177 286 Y CA -1.056 56.896 58.100 -0.247 0.000 1.216 286 Y CB -0.416 37.866 38.460 -0.297 0.000 1.172 286 Y HN -0.183 nan 8.280 nan 0.000 0.529 287 G N 0.947 109.573 108.800 -0.290 0.000 2.390 287 G HA2 0.453 4.380 3.960 -0.056 0.000 0.270 287 G HA3 0.453 4.380 3.960 -0.056 0.000 0.270 287 G C -0.651 174.117 174.900 -0.220 0.000 1.211 287 G CA -0.330 44.612 45.100 -0.264 0.000 0.842 287 G HN 0.218 nan 8.290 nan 0.000 0.519 288 T N 0.430 114.816 114.554 -0.280 0.000 2.824 288 T HA 0.525 4.841 4.350 -0.056 0.000 0.280 288 T C -0.022 174.575 174.700 -0.171 0.000 0.995 288 T CA -0.381 61.621 62.100 -0.163 0.000 1.009 288 T CB 1.630 70.447 68.868 -0.086 0.000 0.955 288 T HN 0.487 nan 8.240 nan 0.000 0.452 289 S N 2.656 118.307 115.700 -0.082 0.000 2.718 289 S HA 0.465 4.902 4.470 -0.056 0.000 0.294 289 S C -0.486 174.144 174.600 0.049 0.000 1.157 289 S CA -0.660 57.490 58.200 -0.083 0.000 1.121 289 S CB 0.155 63.306 63.200 -0.082 0.000 1.015 289 S HN 0.487 nan 8.310 nan 0.000 0.479 290 V N 5.323 125.181 119.914 -0.093 0.000 2.432 290 V HA 0.335 4.421 4.120 -0.056 0.000 0.271 290 V C 0.467 176.595 176.094 0.057 0.000 1.046 290 V CA -0.614 61.691 62.300 0.008 0.000 0.945 290 V CB 1.293 33.159 31.823 0.073 0.000 0.992 290 V HN 0.668 nan 8.190 nan 0.000 0.471 291 V N 7.191 127.117 119.914 0.021 0.000 2.353 291 V HA 0.253 4.340 4.120 -0.056 0.000 0.264 291 V C 0.640 176.753 176.094 0.031 0.000 1.049 291 V CA 0.352 62.661 62.300 0.014 0.000 0.896 291 V CB 1.360 33.136 31.823 -0.079 0.000 1.025 291 V HN 0.704 nan 8.190 nan 0.000 0.475 292 V N 6.285 126.246 119.914 0.077 0.000 2.795 292 V HA 0.301 4.388 4.120 -0.056 0.000 0.243 292 V C 1.588 177.724 176.094 0.069 0.000 1.069 292 V CA 0.946 63.293 62.300 0.078 0.000 1.089 292 V CB -0.574 31.307 31.823 0.097 0.000 0.756 292 V HN 0.837 nan 8.190 nan 0.000 0.471 293 G N 0.653 109.496 108.800 0.071 0.000 2.442 293 G HA2 0.399 4.326 3.960 -0.056 0.000 0.249 293 G HA3 0.399 4.326 3.960 -0.056 0.000 0.249 293 G C -0.436 174.507 174.900 0.072 0.000 1.263 293 G CA -0.112 45.035 45.100 0.078 0.000 0.846 293 G HN 0.089 nan 8.290 nan 0.000 0.555 294 V N 5.142 125.117 119.914 0.101 0.000 2.508 294 V HA 0.173 4.260 4.120 -0.056 0.000 0.281 294 V C -1.315 174.813 176.094 0.058 0.000 1.041 294 V CA -1.134 61.213 62.300 0.079 0.000 1.016 294 V CB 1.101 32.991 31.823 0.112 0.000 0.984 294 V HN 0.675 nan 8.190 nan 0.000 0.478 295 P HA 0.205 nan 4.420 nan 0.000 0.271 295 P C -2.513 174.786 177.300 -0.001 0.000 1.218 295 P CA -1.371 61.739 63.100 0.017 0.000 0.780 295 P CB 0.014 31.712 31.700 -0.003 0.000 0.901 296 P HA -0.042 nan 4.420 nan 0.000 0.265 296 P C 0.343 177.633 177.300 -0.017 0.000 1.193 296 P CA 0.285 63.365 63.100 -0.033 0.000 0.765 296 P CB 0.366 32.061 31.700 -0.009 0.000 0.823 297 S N 2.477 118.166 115.700 -0.019 0.000 2.558 297 S HA 0.263 4.700 4.470 -0.056 0.000 0.288 297 S C 1.259 175.857 174.600 -0.003 0.000 1.318 297 S CA 0.623 58.819 58.200 -0.007 0.000 1.056 297 S CB -0.815 62.384 63.200 -0.001 0.000 0.853 297 S HN 0.721 nan 8.310 nan 0.000 0.505 298 A N 2.524 125.343 122.820 -0.003 0.000 3.153 298 A HA -0.178 4.109 4.320 -0.056 0.000 0.265 298 A C 0.206 177.793 177.584 0.005 0.000 1.212 298 A CA 1.720 53.758 52.037 0.001 0.000 1.018 298 A CB -2.123 16.878 19.000 0.003 0.000 1.130 298 A HN 0.665 nan 8.150 nan 0.000 0.873 299 K N -0.096 120.307 120.400 0.006 0.000 2.123 299 K HA 0.791 5.077 4.320 -0.056 0.000 0.259 299 K C 0.216 176.826 176.600 0.017 0.000 0.960 299 K CA 0.016 56.311 56.287 0.013 0.000 0.872 299 K CB 0.904 33.414 32.500 0.016 0.000 1.079 299 K HN 0.454 nan 8.250 nan 0.000 0.440 300 M N 2.950 122.566 119.600 0.027 0.000 2.364 300 M HA 0.382 4.828 4.480 -0.056 0.000 0.334 300 M C -0.650 175.685 176.300 0.058 0.000 1.107 300 M CA -0.850 54.472 55.300 0.037 0.000 0.988 300 M CB 1.535 34.158 32.600 0.039 0.000 1.673 300 M HN 0.381 nan 8.290 nan 0.000 0.441 301 L N 2.021 123.290 121.223 0.076 0.000 2.312 301 L HA 0.412 4.719 4.340 -0.056 0.000 0.281 301 L C -0.363 176.612 176.870 0.175 0.000 1.070 301 L CA 0.021 54.930 54.840 0.116 0.000 0.805 301 L CB 1.456 43.584 42.059 0.115 0.000 1.174 301 L HN 0.712 nan 8.230 nan 0.000 0.434 302 T N 4.039 118.699 114.554 0.177 0.000 2.809 302 T HA 0.454 4.770 4.350 -0.056 0.000 0.296 302 T C -0.958 173.895 174.700 0.255 0.000 1.015 302 T CA -0.282 61.930 62.100 0.187 0.000 0.954 302 T CB 0.534 69.464 68.868 0.102 0.000 0.950 302 T HN 0.453 nan 8.240 nan 0.000 0.450 303 Y N 0.603 120.935 120.300 0.055 0.000 2.665 303 Y HA 0.781 5.298 4.550 -0.055 0.000 0.336 303 Y C -1.036 174.864 175.900 -0.001 0.000 1.085 303 Y CA -2.094 56.019 58.100 0.021 0.000 1.096 303 Y CB 0.884 39.353 38.460 0.016 0.000 1.301 303 Y HN 0.392 nan 8.280 nan 0.000 0.493 304 D N 2.135 122.412 120.400 -0.205 0.000 2.347 304 D HA 0.412 5.019 4.640 -0.056 0.000 0.235 304 D C -2.071 173.947 176.300 -0.469 0.000 1.149 304 D CA -2.393 51.441 54.000 -0.276 0.000 0.850 304 D CB 1.562 42.298 40.800 -0.107 0.000 1.061 304 D HN 0.337 nan 8.370 nan 0.000 0.487 305 P HA -0.165 nan 4.420 nan 0.000 0.218 305 P C 1.527 178.763 177.300 -0.106 0.000 1.148 305 P CA 0.845 63.697 63.100 -0.413 0.000 0.822 305 P CB 0.089 31.618 31.700 -0.284 0.000 0.784 306 M N -1.535 118.013 119.600 -0.086 0.000 2.346 306 M HA -0.113 4.333 4.480 -0.056 0.000 0.263 306 M C 1.866 178.196 176.300 0.049 0.000 1.064 306 M CA 1.381 56.696 55.300 0.025 0.000 1.083 306 M CB -1.381 31.211 32.600 -0.014 0.000 1.399 306 M HN 0.072 nan 8.290 nan 0.000 0.435 307 L N -1.046 120.174 121.223 -0.005 0.000 2.093 307 L HA -0.199 4.107 4.340 -0.056 0.000 0.208 307 L C 2.340 179.193 176.870 -0.029 0.000 1.085 307 L CA 0.662 55.483 54.840 -0.033 0.000 0.755 307 L CB -0.613 41.411 42.059 -0.059 0.000 0.904 307 L HN 0.255 nan 8.230 nan 0.000 0.435 308 L N -1.102 120.153 121.223 0.052 0.000 2.168 308 L HA -0.073 4.234 4.340 -0.056 0.000 0.203 308 L C 2.298 179.221 176.870 0.088 0.000 1.078 308 L CA 1.236 56.120 54.840 0.074 0.000 0.780 308 L CB -0.571 41.618 42.059 0.217 0.000 0.939 308 L HN 0.054 nan 8.230 nan 0.000 0.451 309 F N 1.096 121.045 119.950 -0.003 0.000 2.087 309 F HA -0.315 4.179 4.527 -0.056 0.000 0.299 309 F C 2.434 178.226 175.800 -0.013 0.000 1.100 309 F CA 2.372 60.367 58.000 -0.007 0.000 1.226 309 F CB -0.884 38.103 39.000 -0.022 0.000 0.983 309 F HN 0.320 nan 8.300 nan 0.000 0.479 310 T N -2.451 112.060 114.554 -0.071 0.000 3.052 310 T HA 0.164 4.481 4.350 -0.056 0.000 0.270 310 T C 1.629 176.204 174.700 -0.209 0.000 1.147 310 T CA 0.939 62.937 62.100 -0.171 0.000 1.089 310 T CB -0.616 68.235 68.868 -0.028 0.000 0.875 310 T HN 0.740 nan 8.240 nan 0.000 0.541 311 G N 0.528 109.217 108.800 -0.184 0.000 2.370 311 G HA2 -0.111 3.815 3.960 -0.056 0.000 0.174 311 G HA3 -0.111 3.815 3.960 -0.056 0.000 0.174 311 G C 0.092 174.937 174.900 -0.091 0.000 1.002 311 G CA -0.736 44.279 45.100 -0.142 0.000 0.730 311 G HN 0.541 nan 8.290 nan 0.000 0.497 312 R N 1.048 121.498 120.500 -0.084 0.000 2.590 312 R HA 0.479 4.786 4.340 -0.056 0.000 0.274 312 R C -0.192 176.095 176.300 -0.022 0.000 1.061 312 R CA 0.677 56.727 56.100 -0.082 0.000 1.081 312 R CB 0.470 30.690 30.300 -0.134 0.000 0.984 312 R HN 0.122 nan 8.270 nan 0.000 0.448 313 T N 2.594 117.142 114.554 -0.010 0.000 2.795 313 T HA 0.219 4.535 4.350 -0.056 0.000 0.282 313 T C -1.245 173.536 174.700 0.135 0.000 0.980 313 T CA -0.352 61.781 62.100 0.055 0.000 1.012 313 T CB 0.688 69.573 68.868 0.028 0.000 0.936 313 T HN 0.421 nan 8.240 nan 0.000 0.457 314 W N 5.820 127.085 121.300 -0.059 0.000 2.499 314 W HA 0.505 5.131 4.660 -0.055 0.000 0.320 314 W C -0.847 175.636 176.519 -0.060 0.000 1.010 314 W CA -1.768 55.530 57.345 -0.079 0.000 1.267 314 W CB 0.690 30.096 29.460 -0.091 0.000 1.316 314 W HN 0.637 nan 8.180 nan 0.000 0.431 315 K N 3.819 124.241 120.400 0.036 0.000 2.426 315 K HA 0.898 5.184 4.320 -0.056 0.000 0.251 315 K C 0.238 176.766 176.600 -0.120 0.000 0.941 315 K CA -0.986 55.260 56.287 -0.068 0.000 0.808 315 K CB 2.007 34.504 32.500 -0.004 0.000 1.265 315 K HN 0.416 nan 8.250 nan 0.000 0.432 316 G N 0.377 109.091 108.800 -0.143 0.000 2.562 316 G HA2 0.414 4.341 3.960 -0.056 0.000 0.275 316 G HA3 0.414 4.341 3.960 -0.056 0.000 0.275 316 G C -1.096 173.781 174.900 -0.037 0.000 1.196 316 G CA -0.675 44.355 45.100 -0.117 0.000 0.908 316 G HN 0.702 nan 8.290 nan 0.000 0.524 317 C N 0.336 119.630 119.300 -0.009 0.000 2.551 317 C HA 0.642 5.069 4.460 -0.056 0.000 0.332 317 C C -0.858 174.165 174.990 0.056 0.000 1.139 317 C CA -0.485 58.549 59.018 0.027 0.000 1.328 317 C CB 0.440 28.207 27.740 0.045 0.000 1.903 317 C HN 0.535 nan 8.230 nan 0.000 0.459 318 V N 7.217 127.177 119.914 0.077 0.000 2.443 318 V HA 0.495 4.582 4.120 -0.056 0.000 0.293 318 V C 0.114 176.341 176.094 0.221 0.000 1.021 318 V CA -0.332 62.057 62.300 0.150 0.000 0.848 318 V CB 1.294 33.185 31.823 0.113 0.000 0.998 318 V HN 0.972 nan 8.190 nan 0.000 0.424 319 F N 5.294 125.317 119.950 0.122 0.000 2.943 319 F HA -0.243 4.250 4.527 -0.056 0.000 0.258 319 F C 1.415 177.236 175.800 0.035 0.000 0.995 319 F CA 1.338 59.400 58.000 0.103 0.000 0.896 319 F CB -0.715 38.250 39.000 -0.058 0.000 0.821 319 F HN 1.071 nan 8.300 nan 0.000 0.828 320 G N 0.761 109.470 108.800 -0.151 0.000 2.309 320 G HA2 0.033 3.960 3.960 -0.056 0.000 0.286 320 G HA3 0.033 3.960 3.960 -0.056 0.000 0.286 320 G C 1.940 176.759 174.900 -0.135 0.000 1.002 320 G CA 1.236 46.215 45.100 -0.201 0.000 0.786 320 G HN 2.447 nan 8.290 nan 0.000 0.511 321 G N -1.725 107.049 108.800 -0.043 0.000 2.258 321 G HA2 -0.254 3.672 3.960 -0.056 0.000 0.274 321 G HA3 -0.254 3.672 3.960 -0.056 0.000 0.274 321 G C 0.399 175.296 174.900 -0.006 0.000 1.021 321 G CA 0.761 45.858 45.100 -0.006 0.000 0.798 321 G HN 1.242 nan 8.290 nan 0.000 0.507 322 L N -0.879 120.333 121.223 -0.017 0.000 2.379 322 L HA 0.442 4.749 4.340 -0.056 0.000 0.269 322 L C 0.847 177.805 176.870 0.146 0.000 1.084 322 L CA -0.687 54.168 54.840 0.025 0.000 0.802 322 L CB 1.133 43.136 42.059 -0.092 0.000 1.175 322 L HN -0.006 nan 8.230 nan 0.000 0.448 323 K N 1.270 121.734 120.400 0.106 0.000 2.244 323 K HA 0.100 4.387 4.320 -0.056 0.000 0.263 323 K C 1.115 177.778 176.600 0.105 0.000 1.103 323 K CA -0.114 56.223 56.287 0.082 0.000 0.966 323 K CB 1.007 33.534 32.500 0.045 0.000 1.429 323 K HN 0.768 nan 8.250 nan 0.000 0.434 324 S N 2.986 118.755 115.700 0.115 0.000 2.427 324 S HA -0.347 4.090 4.470 -0.056 0.000 0.261 324 S C 1.777 176.405 174.600 0.046 0.000 1.091 324 S CA 1.283 59.524 58.200 0.068 0.000 1.251 324 S CB -0.300 62.771 63.200 -0.214 0.000 1.160 324 S HN 0.630 nan 8.310 nan 0.000 0.436 325 R N 1.255 121.755 120.500 0.000 0.000 2.200 325 R HA -0.058 4.249 4.340 -0.056 0.000 0.234 325 R C 1.636 177.956 176.300 0.033 0.000 1.127 325 R CA 1.596 57.701 56.100 0.009 0.000 0.989 325 R CB -0.406 29.890 30.300 -0.007 0.000 0.869 325 R HN 0.685 nan 8.270 nan 0.000 0.459 326 D N -0.532 119.896 120.400 0.047 0.000 2.369 326 D HA -0.037 4.570 4.640 -0.056 0.000 0.231 326 D C 1.184 177.527 176.300 0.071 0.000 0.967 326 D CA 0.581 54.612 54.000 0.051 0.000 0.905 326 D CB 0.083 40.909 40.800 0.043 0.000 1.044 326 D HN 0.111 nan 8.370 nan 0.000 0.487 327 D N 1.010 121.467 120.400 0.094 0.000 2.137 327 D HA -0.060 4.546 4.640 -0.056 0.000 0.202 327 D C 2.375 178.756 176.300 0.134 0.000 0.970 327 D CA 0.355 54.421 54.000 0.110 0.000 0.837 327 D CB 0.119 40.983 40.800 0.106 0.000 0.981 327 D HN -0.048 nan 8.370 nan 0.000 0.475 328 V N 2.120 122.134 119.914 0.167 0.000 2.278 328 V HA -0.236 3.851 4.120 -0.056 0.000 0.251 328 V C -0.602 175.572 176.094 0.133 0.000 1.062 328 V CA 2.096 64.503 62.300 0.180 0.000 1.038 328 V CB -1.331 30.596 31.823 0.173 0.000 0.646 328 V HN 0.128 nan 8.190 nan 0.000 0.447 329 P HA -0.155 nan 4.420 nan 0.000 0.214 329 P C 1.638 178.989 177.300 0.084 0.000 1.163 329 P CA 1.566 64.714 63.100 0.080 0.000 0.883 329 P CB -0.091 31.645 31.700 0.060 0.000 0.788 330 K N -1.116 119.335 120.400 0.085 0.000 2.097 330 K HA -0.112 4.174 4.320 -0.056 0.000 0.206 330 K C 1.927 178.593 176.600 0.110 0.000 1.049 330 K CA 0.985 57.322 56.287 0.083 0.000 0.933 330 K CB -0.818 31.732 32.500 0.082 0.000 0.717 330 K HN 0.018 nan 8.250 nan 0.000 0.442 331 L N 0.818 122.127 121.223 0.144 0.000 2.083 331 L HA -0.139 4.168 4.340 -0.056 0.000 0.209 331 L C 2.127 179.136 176.870 0.232 0.000 1.083 331 L CA 1.383 56.350 54.840 0.212 0.000 0.752 331 L CB -0.446 41.739 42.059 0.209 0.000 0.899 331 L HN -0.051 nan 8.230 nan 0.000 0.433 332 V N -1.021 118.996 119.914 0.171 0.000 2.407 332 V HA -0.281 3.806 4.120 -0.056 0.000 0.248 332 V C 2.392 178.554 176.094 0.115 0.000 1.055 332 V CA 2.033 64.431 62.300 0.163 0.000 1.049 332 V CB -0.937 30.962 31.823 0.128 0.000 0.662 332 V HN 0.488 nan 8.190 nan 0.000 0.455 333 T N -0.636 113.956 114.554 0.064 0.000 2.746 333 T HA -0.196 4.120 4.350 -0.056 0.000 0.267 333 T C 1.803 176.469 174.700 -0.056 0.000 1.039 333 T CA 1.466 63.569 62.100 0.005 0.000 1.142 333 T CB -0.227 68.647 68.868 0.011 0.000 0.866 333 T HN 0.548 nan 8.240 nan 0.000 0.444 334 E N 0.305 120.478 120.200 -0.046 0.000 2.058 334 E HA -0.131 4.185 4.350 -0.056 0.000 0.194 334 E C 1.947 178.271 176.600 -0.459 0.000 0.997 334 E CA 1.065 57.351 56.400 -0.190 0.000 0.801 334 E CB -0.317 29.334 29.700 -0.083 0.000 0.746 334 E HN 0.444 nan 8.360 nan 0.000 0.450 335 F N 1.829 121.409 119.950 -0.616 0.000 2.091 335 F HA -0.219 4.274 4.527 -0.056 0.000 0.299 335 F C 2.057 177.634 175.800 -0.372 0.000 1.103 335 F CA 1.415 59.025 58.000 -0.649 0.000 1.228 335 F CB -0.537 38.297 39.000 -0.277 0.000 0.984 335 F HN -0.079 nan 8.300 nan 0.000 0.477 336 L N -0.005 120.963 121.223 -0.425 0.000 2.191 336 L HA -0.133 4.174 4.340 -0.056 0.000 0.212 336 L C 2.398 179.056 176.870 -0.353 0.000 1.103 336 L CA 0.988 55.563 54.840 -0.441 0.000 0.769 336 L CB -1.087 40.842 42.059 -0.216 0.000 0.908 336 L HN 0.249 nan 8.230 nan 0.000 0.438 337 A N -0.702 121.940 122.820 -0.297 0.000 2.261 337 A HA -0.028 4.259 4.320 -0.056 0.000 0.208 337 A C 1.047 178.485 177.584 -0.244 0.000 1.223 337 A CA 0.089 51.992 52.037 -0.224 0.000 0.833 337 A CB -0.296 18.605 19.000 -0.166 0.000 0.830 337 A HN 0.379 nan 8.150 nan 0.000 0.483 338 K N -1.574 118.624 120.400 -0.336 0.000 3.274 338 K HA -0.275 4.012 4.320 -0.056 0.000 0.300 338 K C 0.867 177.341 176.600 -0.210 0.000 1.230 338 K CA 1.380 57.505 56.287 -0.271 0.000 0.884 338 K CB -1.500 30.894 32.500 -0.177 0.000 1.242 338 K HN 0.581 nan 8.250 nan 0.000 0.467 339 K N 0.624 120.834 120.400 -0.316 0.000 2.009 339 K HA -0.086 4.201 4.320 -0.056 0.000 0.210 339 K C 0.920 177.502 176.600 -0.030 0.000 1.049 339 K CA 2.087 58.243 56.287 -0.219 0.000 0.929 339 K CB 0.063 32.335 32.500 -0.380 0.000 0.714 339 K HN 0.305 nan 8.250 nan 0.000 0.440 340 F N -2.019 117.992 119.950 0.101 0.000 2.640 340 F HA 0.426 4.919 4.527 -0.057 0.000 0.324 340 F C -1.021 174.867 175.800 0.146 0.000 1.077 340 F CA -1.827 56.244 58.000 0.117 0.000 0.965 340 F CB 0.875 39.960 39.000 0.142 0.000 1.351 340 F HN -0.265 nan 8.300 nan 0.000 0.487 341 D N 1.020 121.638 120.400 0.362 0.000 2.462 341 D HA 0.381 4.988 4.640 -0.056 0.000 0.249 341 D C 0.409 176.798 176.300 0.149 0.000 1.117 341 D CA -0.248 53.910 54.000 0.262 0.000 0.900 341 D CB 0.715 41.610 40.800 0.159 0.000 1.039 341 D HN 0.652 nan 8.370 nan 0.000 0.516 342 L N 2.202 123.454 121.223 0.049 0.000 2.362 342 L HA -0.051 4.256 4.340 -0.056 0.000 0.219 342 L C 1.456 178.281 176.870 -0.076 0.000 1.134 342 L CA 0.607 55.326 54.840 -0.202 0.000 0.807 342 L CB -0.143 41.544 42.059 -0.620 0.000 0.927 342 L HN 0.500 nan 8.230 nan 0.000 0.447 343 D N 0.077 120.496 120.400 0.031 0.000 2.149 343 D HA -0.248 4.359 4.640 -0.056 0.000 0.198 343 D C 1.929 178.236 176.300 0.011 0.000 0.990 343 D CA 1.233 55.253 54.000 0.033 0.000 0.839 343 D CB 0.078 40.918 40.800 0.067 0.000 0.948 343 D HN 0.267 nan 8.370 nan 0.000 0.460 344 Q N 0.271 120.084 119.800 0.022 0.000 2.541 344 Q HA 0.023 4.330 4.340 -0.056 0.000 0.215 344 Q C 1.820 177.818 176.000 -0.003 0.000 0.977 344 Q CA 0.367 56.180 55.803 0.017 0.000 0.934 344 Q CB -0.022 28.739 28.738 0.038 0.000 0.988 344 Q HN 0.362 nan 8.270 nan 0.000 0.521 345 L N -1.317 119.894 121.223 -0.020 0.000 2.425 345 L HA 0.255 4.562 4.340 -0.056 0.000 0.215 345 L C 0.294 177.129 176.870 -0.059 0.000 1.065 345 L CA -0.129 54.693 54.840 -0.031 0.000 0.842 345 L CB 0.329 42.373 42.059 -0.024 0.000 1.033 345 L HN 0.040 nan 8.230 nan 0.000 0.474 346 I N 1.304 121.838 120.570 -0.059 0.000 2.406 346 I HA -0.057 4.080 4.170 -0.056 0.000 0.293 346 I C 1.426 177.491 176.117 -0.087 0.000 1.101 346 I CA 0.107 61.367 61.300 -0.066 0.000 1.334 346 I CB 0.994 38.969 38.000 -0.042 0.000 1.421 346 I HN 0.210 nan 8.210 nan 0.000 0.513 347 T N 1.116 115.563 114.554 -0.179 0.000 3.037 347 T HA 0.159 4.475 4.350 -0.056 0.000 0.252 347 T C 0.503 175.062 174.700 -0.234 0.000 1.073 347 T CA 0.297 62.228 62.100 -0.281 0.000 1.091 347 T CB -0.028 68.540 68.868 -0.501 0.000 0.935 347 T HN 0.552 nan 8.240 nan 0.000 0.488 348 H N -0.254 118.804 119.070 -0.020 0.000 2.865 348 H HA 0.660 5.182 4.556 -0.058 0.000 0.362 348 H C -1.709 173.603 175.328 -0.028 0.000 1.114 348 H CA -1.226 54.806 56.048 -0.025 0.000 1.208 348 H CB 2.505 32.248 29.762 -0.032 0.000 1.727 348 H HN -0.007 nan 8.280 nan 0.000 0.534 349 V N 4.776 124.751 119.914 0.102 0.000 2.483 349 V HA 0.396 4.483 4.120 -0.056 0.000 0.297 349 V C -0.442 175.657 176.094 0.008 0.000 1.027 349 V CA -0.578 61.745 62.300 0.039 0.000 0.855 349 V CB 1.366 33.204 31.823 0.026 0.000 0.995 349 V HN 0.510 nan 8.190 nan 0.000 0.424 350 L N 5.791 127.000 121.223 -0.022 0.000 2.309 350 L HA 0.700 5.006 4.340 -0.056 0.000 0.261 350 L C -2.589 174.222 176.870 -0.098 0.000 1.021 350 L CA -2.073 52.728 54.840 -0.065 0.000 0.823 350 L CB 3.188 45.196 42.059 -0.085 0.000 1.366 350 L HN 0.365 nan 8.230 nan 0.000 0.423 351 P HA 0.061 nan 4.420 nan 0.000 0.282 351 P C 0.536 177.694 177.300 -0.236 0.000 1.249 351 P CA -0.429 62.580 63.100 -0.153 0.000 0.806 351 P CB 0.983 32.612 31.700 -0.118 0.000 0.984 352 F N 3.957 123.587 119.950 -0.534 0.000 2.135 352 F HA -0.297 4.124 4.527 -0.177 0.000 0.300 352 F C 1.567 177.103 175.800 -0.440 0.000 1.074 352 F CA 2.108 59.696 58.000 -0.687 0.000 1.262 352 F CB -0.744 37.494 39.000 -1.271 0.000 1.013 352 F HN 0.184 nan 8.300 nan 0.000 0.489 353 K N 0.528 120.583 120.400 -0.575 0.000 2.209 353 K HA -0.121 4.166 4.320 -0.056 0.000 0.204 353 K C 1.375 177.691 176.600 -0.474 0.000 1.048 353 K CA 1.384 57.331 56.287 -0.566 0.000 0.940 353 K CB -0.359 31.968 32.500 -0.289 0.000 0.729 353 K HN 0.283 nan 8.250 nan 0.000 0.451 354 K N 0.640 120.816 120.400 -0.373 0.000 2.596 354 K HA 0.161 4.448 4.320 -0.056 0.000 0.211 354 K C 1.232 177.651 176.600 -0.301 0.000 1.046 354 K CA -0.090 56.029 56.287 -0.279 0.000 1.202 354 K CB -0.125 32.260 32.500 -0.191 0.000 0.925 354 K HN 0.122 nan 8.250 nan 0.000 0.486 355 I N 0.184 120.473 120.570 -0.468 0.000 2.264 355 I HA -0.339 3.797 4.170 -0.056 0.000 0.248 355 I C 1.719 177.629 176.117 -0.346 0.000 1.111 355 I CA 1.508 62.500 61.300 -0.513 0.000 1.382 355 I CB 0.157 37.617 38.000 -0.899 0.000 1.060 355 I HN 0.114 nan 8.210 nan 0.000 0.418 356 S N 0.186 115.712 115.700 -0.289 0.000 2.423 356 S HA -0.199 4.238 4.470 -0.056 0.000 0.231 356 S C 1.758 176.353 174.600 -0.009 0.000 1.014 356 S CA 1.422 59.560 58.200 -0.105 0.000 0.965 356 S CB -0.231 62.925 63.200 -0.075 0.000 0.785 356 S HN 0.562 nan 8.310 nan 0.000 0.495 357 E N 1.573 121.736 120.200 -0.062 0.000 2.107 357 E HA -0.017 4.300 4.350 -0.056 0.000 0.191 357 E C 2.027 178.628 176.600 0.002 0.000 0.982 357 E CA 1.415 57.791 56.400 -0.040 0.000 0.809 357 E CB -0.902 28.747 29.700 -0.086 0.000 0.756 357 E HN 0.359 nan 8.360 nan 0.000 0.459 358 G N -0.292 108.511 108.800 0.006 0.000 2.459 358 G HA2 -0.259 3.667 3.960 -0.056 0.000 0.217 358 G HA3 -0.259 3.667 3.960 -0.056 0.000 0.217 358 G C 1.346 176.299 174.900 0.089 0.000 1.183 358 G CA 0.906 46.030 45.100 0.039 0.000 0.776 358 G HN 0.282 nan 8.290 nan 0.000 0.552 359 F N 1.259 121.178 119.950 -0.052 0.000 2.069 359 F HA -0.017 4.471 4.527 -0.064 0.000 0.298 359 F C 2.840 178.663 175.800 0.038 0.000 1.113 359 F CA 1.484 59.500 58.000 0.027 0.000 1.214 359 F CB -0.343 38.722 39.000 0.110 0.000 0.978 359 F HN 0.084 nan 8.300 nan 0.000 0.474 360 E N 0.258 120.584 120.200 0.209 0.000 2.085 360 E HA -0.220 4.097 4.350 -0.056 0.000 0.194 360 E C 2.501 179.145 176.600 0.073 0.000 0.994 360 E CA 1.031 57.502 56.400 0.118 0.000 0.801 360 E CB -0.716 29.029 29.700 0.076 0.000 0.743 360 E HN 0.398 nan 8.360 nan 0.000 0.453 361 L N 0.563 121.823 121.223 0.062 0.000 2.127 361 L HA -0.205 4.102 4.340 -0.056 0.000 0.211 361 L C 2.633 179.541 176.870 0.063 0.000 1.089 361 L CA 0.620 55.501 54.840 0.067 0.000 0.757 361 L CB -0.276 41.844 42.059 0.102 0.000 0.899 361 L HN 0.160 nan 8.230 nan 0.000 0.434 362 L N -0.544 120.696 121.223 0.028 0.000 2.023 362 L HA -0.156 4.151 4.340 -0.056 0.000 0.205 362 L C 2.180 179.055 176.870 0.009 0.000 1.073 362 L CA 1.726 56.554 54.840 -0.019 0.000 0.745 362 L CB -0.551 41.437 42.059 -0.118 0.000 0.900 362 L HN 0.210 nan 8.230 nan 0.000 0.435 363 N N -0.113 118.609 118.700 0.038 0.000 2.453 363 N HA -0.129 4.578 4.740 -0.056 0.000 0.183 363 N C 1.870 177.410 175.510 0.050 0.000 1.041 363 N CA 1.310 54.395 53.050 0.058 0.000 0.900 363 N CB -0.178 38.363 38.487 0.090 0.000 0.961 363 N HN 0.643 nan 8.380 nan 0.000 0.443 364 S N -0.426 115.300 115.700 0.044 0.000 2.527 364 S HA 0.120 4.556 4.470 -0.056 0.000 0.222 364 S C 1.422 176.038 174.600 0.027 0.000 0.985 364 S CA 0.618 58.839 58.200 0.035 0.000 0.921 364 S CB -0.029 63.191 63.200 0.034 0.000 0.772 364 S HN 0.352 nan 8.310 nan 0.000 0.529 365 G N 0.939 109.754 108.800 0.025 0.000 2.176 365 G HA2 -0.212 3.715 3.960 -0.056 0.000 0.252 365 G HA3 -0.212 3.715 3.960 -0.056 0.000 0.252 365 G C 0.456 175.363 174.900 0.011 0.000 1.024 365 G CA 0.382 45.490 45.100 0.013 0.000 0.755 365 G HN 0.481 nan 8.290 nan 0.000 0.507 366 Q N -0.444 119.376 119.800 0.035 0.000 2.194 366 Q HA 0.387 4.693 4.340 -0.056 0.000 0.214 366 Q C 0.480 176.530 176.000 0.083 0.000 0.838 366 Q CA 0.724 56.565 55.803 0.064 0.000 0.972 366 Q CB 1.048 29.840 28.738 0.091 0.000 1.131 366 Q HN 0.507 nan 8.270 nan 0.000 0.498 367 S N -0.389 115.313 115.700 0.003 0.000 2.572 367 S HA 0.485 4.922 4.470 -0.056 0.000 0.274 367 S C 0.642 175.165 174.600 -0.128 0.000 1.150 367 S CA -0.486 57.621 58.200 -0.153 0.000 0.944 367 S CB 0.764 63.925 63.200 -0.065 0.000 1.071 367 S HN 0.122 nan 8.310 nan 0.000 0.479 368 I N 2.642 123.116 120.570 -0.161 0.000 2.185 368 I HA 0.219 4.356 4.170 -0.056 0.000 0.235 368 I C 0.798 176.858 176.117 -0.095 0.000 1.069 368 I CA 0.495 61.737 61.300 -0.096 0.000 1.354 368 I CB 0.112 38.065 38.000 -0.078 0.000 1.093 368 I HN 0.326 nan 8.210 nan 0.000 0.411 369 R N 1.064 121.497 120.500 -0.112 0.000 2.476 369 R HA 0.406 4.713 4.340 -0.056 0.000 0.305 369 R C -1.232 175.014 176.300 -0.090 0.000 0.965 369 R CA -0.352 55.696 56.100 -0.086 0.000 0.867 369 R CB 1.688 31.955 30.300 -0.056 0.000 1.176 369 R HN 0.051 nan 8.270 nan 0.000 0.447 370 T N 2.520 117.038 114.554 -0.061 0.000 2.767 370 T HA 0.368 4.685 4.350 -0.056 0.000 0.284 370 T C 0.033 174.733 174.700 -0.001 0.000 0.973 370 T CA -0.441 61.651 62.100 -0.012 0.000 0.996 370 T CB 1.551 70.430 68.868 0.019 0.000 0.927 370 T HN 0.121 nan 8.240 nan 0.000 0.456 371 V N 5.346 125.268 119.914 0.014 0.000 2.350 371 V HA 0.365 4.452 4.120 -0.056 0.000 0.276 371 V C 0.018 176.121 176.094 0.015 0.000 1.028 371 V CA -0.836 61.478 62.300 0.023 0.000 0.860 371 V CB 0.968 32.803 31.823 0.020 0.000 0.990 371 V HN 0.735 nan 8.190 nan 0.000 0.453 372 L N 4.451 125.688 121.223 0.023 0.000 2.259 372 L HA 0.389 4.696 4.340 -0.056 0.000 0.288 372 L C 0.537 177.392 176.870 -0.025 0.000 1.051 372 L CA 0.213 55.028 54.840 -0.040 0.000 0.824 372 L CB 1.221 43.242 42.059 -0.063 0.000 1.206 372 L HN 0.638 nan 8.230 nan 0.000 0.429 373 T N 2.465 116.988 114.554 -0.051 0.000 2.922 373 T HA 0.571 4.888 4.350 -0.056 0.000 0.285 373 T C -0.302 174.350 174.700 -0.081 0.000 1.005 373 T CA -0.080 62.029 62.100 0.016 0.000 1.061 373 T CB 0.597 69.480 68.868 0.026 0.000 1.007 373 T HN 0.172 nan 8.240 nan 0.000 0.502 374 F N 0.000 119.944 119.950 -0.010 0.000 2.286 374 F HA 0.000 4.568 4.527 0.069 0.000 0.279 374 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 374 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574