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 2xr1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIEDVLLDL KHKIEKNLPA GVTITDVEFE GPQLVLYTEE PRKFADDGNI DATA SEQUENCE IRNLAKELRT RIAMRPDPXX XXXPEDSISI IEEVVXXXSV ISSYYFDXXS DATA SEQUENCE GEVIIEAEKP GLVIXXXGAT LREITKQIGW IPKVVRTPPI KSRTVKNIRE DATA SEQUENCE FMRNNLKERK EILKTVGRKI HRECTSKDQW VRVTALGGCK EVGRSCFLLS DATA SEQUENCE TPESRILIDC GVNVGSDENM TPYLYVPEVF PLNQIDAVIV THAHLDHQGL DATA SEQUENCE VPLLFKYGYE GPVYCTPPTR DLMVLLQLDY IDVAAKEGKK IPYESGMVAK DATA SEQUENCE TLKHTIPLDY EEVTDIAPDI KLTFHNAGHI LGSAISHFHI GDGLHNVVFT DATA SEQUENCE GDYKYEKTRL FDPAVNKFPR VETVISEATY GNANAFQPAL KDAEKHLQMV DATA SEQUENCE VKNTIERGGI AVIPAFAVGR SQEVMIVLEE SIRKGLIPEV PVYLDGMIWE DATA SEQUENCE ATAIHATHPE YLNNDLRKLI XXXXXNPFLS ECFKPVDSHE ARQKIIQNPQ DATA SEQUENCE PCVILATSGM MNGGPVMEYF KAFAEDPRNT LVFVGYQADG TIGRRIQKGW DATA SEQUENCE KEIPMXXXXX XXXMLKMNME VQVVDGFSGH SDRRQLMEYV KRMQPRPERV DATA SEQUENCE FTEHGDEKAC VDLASSVYKK LKIETRALTN LETVRLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 P HA 0.167 nan 4.420 nan 0.000 0.244 2 P C 1.208 178.535 177.300 0.046 0.000 1.211 2 P CA 0.698 63.816 63.100 0.032 0.000 0.760 2 P CB 0.074 31.791 31.700 0.029 0.000 0.961 3 I N -0.427 120.178 120.570 0.058 0.000 2.480 3 I HA -0.091 4.030 4.170 -0.081 0.000 0.251 3 I C 1.966 178.128 176.117 0.075 0.000 1.124 3 I CA 1.115 62.471 61.300 0.093 0.000 1.444 3 I CB -0.193 37.879 38.000 0.120 0.000 1.098 3 I HN -0.138 nan 8.210 nan 0.000 0.428 4 E N 0.648 120.871 120.200 0.038 0.000 2.136 4 E HA -0.339 3.962 4.350 -0.081 0.000 0.202 4 E C 1.864 178.456 176.600 -0.012 0.000 1.019 4 E CA 1.827 58.228 56.400 0.002 0.000 0.819 4 E CB -0.515 29.183 29.700 -0.002 0.000 0.739 4 E HN 0.803 nan 8.360 nan 0.000 0.458 5 D N 0.316 120.721 120.400 0.009 0.000 2.269 5 D HA -0.075 4.516 4.640 -0.081 0.000 0.208 5 D C 2.038 178.343 176.300 0.009 0.000 0.963 5 D CA 1.249 55.253 54.000 0.007 0.000 0.864 5 D CB -0.615 40.198 40.800 0.021 0.000 0.936 5 D HN 0.167 nan 8.370 nan 0.000 0.505 6 V N -2.327 117.606 119.914 0.032 0.000 2.788 6 V HA 0.132 4.203 4.120 -0.081 0.000 0.251 6 V C 2.462 178.548 176.094 -0.014 0.000 1.068 6 V CA 0.682 63.013 62.300 0.052 0.000 1.090 6 V CB -0.292 31.613 31.823 0.136 0.000 0.710 6 V HN 0.480 nan 8.190 nan 0.000 0.467 7 L N -0.717 120.459 121.223 -0.079 0.000 2.156 7 L HA -0.010 4.281 4.340 -0.081 0.000 0.208 7 L C 2.535 179.283 176.870 -0.204 0.000 1.095 7 L CA 1.121 55.829 54.840 -0.220 0.000 0.770 7 L CB -0.422 41.491 42.059 -0.244 0.000 0.914 7 L HN 0.314 nan 8.230 nan 0.000 0.439 8 L N -0.262 120.859 121.223 -0.170 0.000 2.017 8 L HA -0.257 4.034 4.340 -0.081 0.000 0.208 8 L C 2.373 179.072 176.870 -0.286 0.000 1.073 8 L CA 1.773 56.451 54.840 -0.270 0.000 0.745 8 L CB -0.699 41.255 42.059 -0.176 0.000 0.894 8 L HN 0.272 nan 8.230 nan 0.000 0.432 9 D N -0.420 119.917 120.400 -0.104 0.000 2.149 9 D HA -0.207 4.384 4.640 -0.081 0.000 0.198 9 D C 2.236 178.514 176.300 -0.038 0.000 0.990 9 D CA 1.315 55.304 54.000 -0.019 0.000 0.839 9 D CB 0.140 40.952 40.800 0.020 0.000 0.948 9 D HN 0.299 nan 8.370 nan 0.000 0.460 10 L N 0.239 121.411 121.223 -0.085 0.000 2.109 10 L HA -0.115 4.176 4.340 -0.081 0.000 0.207 10 L C 2.712 179.520 176.870 -0.103 0.000 1.086 10 L CA 0.808 55.596 54.840 -0.085 0.000 0.760 10 L CB -0.310 41.665 42.059 -0.141 0.000 0.910 10 L HN -0.021 nan 8.230 nan 0.000 0.437 11 K N -0.119 120.172 120.400 -0.182 0.000 2.009 11 K HA -0.223 4.048 4.320 -0.081 0.000 0.210 11 K C 2.032 178.587 176.600 -0.075 0.000 1.049 11 K CA 1.815 57.996 56.287 -0.175 0.000 0.929 11 K CB -0.181 32.151 32.500 -0.279 0.000 0.714 11 K HN 0.383 nan 8.250 nan 0.000 0.440 12 H N -0.110 118.951 119.070 -0.015 0.000 2.353 12 H HA -0.052 4.455 4.556 -0.081 0.000 0.300 12 H C 2.104 177.431 175.328 -0.001 0.000 1.090 12 H CA 0.949 56.993 56.048 -0.006 0.000 1.327 12 H CB 0.187 29.946 29.762 -0.005 0.000 1.383 12 H HN 0.089 nan 8.280 nan 0.000 0.508 13 K N 0.903 121.368 120.400 0.110 0.000 2.034 13 K HA -0.200 4.071 4.320 -0.081 0.000 0.214 13 K C 2.207 178.837 176.600 0.049 0.000 1.051 13 K CA 1.452 57.777 56.287 0.063 0.000 0.931 13 K CB -0.468 32.056 32.500 0.039 0.000 0.715 13 K HN 0.272 nan 8.250 nan 0.000 0.446 14 I N 1.390 121.982 120.570 0.037 0.000 2.127 14 I HA -0.289 3.832 4.170 -0.081 0.000 0.241 14 I C 2.322 178.469 176.117 0.050 0.000 1.075 14 I CA 1.428 62.751 61.300 0.038 0.000 1.334 14 I CB -0.199 37.816 38.000 0.025 0.000 1.040 14 I HN 0.253 nan 8.210 nan 0.000 0.405 15 E N 0.918 121.156 120.200 0.064 0.000 2.160 15 E HA -0.262 4.039 4.350 -0.081 0.000 0.195 15 E C 1.801 178.428 176.600 0.046 0.000 0.991 15 E CA 1.336 57.776 56.400 0.066 0.000 0.810 15 E CB -0.198 29.560 29.700 0.096 0.000 0.742 15 E HN 0.622 nan 8.360 nan 0.000 0.466 16 K N 0.056 120.483 120.400 0.044 0.000 2.444 16 K HA 0.086 4.357 4.320 -0.081 0.000 0.193 16 K C 1.106 177.717 176.600 0.019 0.000 1.024 16 K CA 0.350 56.652 56.287 0.025 0.000 1.077 16 K CB 0.279 32.792 32.500 0.021 0.000 0.833 16 K HN -0.104 nan 8.250 nan 0.000 0.517 17 N N 0.743 119.457 118.700 0.022 0.000 2.322 17 N HA 0.171 4.862 4.740 -0.081 0.000 0.181 17 N C -0.058 175.454 175.510 0.003 0.000 1.088 17 N CA -0.012 53.046 53.050 0.014 0.000 0.885 17 N CB 0.291 38.790 38.487 0.020 0.000 1.013 17 N HN 0.133 nan 8.380 nan 0.000 0.472 18 L N 2.614 123.840 121.223 0.006 0.000 2.426 18 L HA 0.229 4.520 4.340 -0.081 0.000 0.271 18 L C -1.647 175.203 176.870 -0.034 0.000 1.169 18 L CA -1.395 53.435 54.840 -0.017 0.000 0.836 18 L CB 0.256 42.316 42.059 0.002 0.000 1.112 18 L HN 0.008 nan 8.230 nan 0.000 0.465 19 P HA 0.102 nan 4.420 nan 0.000 0.272 19 P C -0.639 176.631 177.300 -0.051 0.000 1.230 19 P CA -0.549 62.517 63.100 -0.058 0.000 0.788 19 P CB 0.524 32.176 31.700 -0.079 0.000 0.949 20 A N 0.932 123.729 122.820 -0.037 0.000 2.561 20 A HA 0.363 4.634 4.320 -0.081 0.000 0.234 20 A C 1.518 179.080 177.584 -0.037 0.000 1.055 20 A CA 0.919 52.938 52.037 -0.029 0.000 0.756 20 A CB -1.417 17.569 19.000 -0.023 0.000 0.986 20 A HN 0.973 nan 8.150 nan 0.000 0.505 21 G N 0.410 109.194 108.800 -0.026 0.000 2.217 21 G HA2 -0.159 3.752 3.960 -0.081 0.000 0.246 21 G HA3 -0.159 3.752 3.960 -0.081 0.000 0.246 21 G C 0.173 175.056 174.900 -0.028 0.000 0.990 21 G CA 0.199 45.284 45.100 -0.025 0.000 0.627 21 G HN 1.588 nan 8.290 nan 0.000 0.522 22 V N 2.356 122.243 119.914 -0.044 0.000 2.398 22 V HA 0.734 4.806 4.120 -0.081 0.000 0.286 22 V C 0.571 176.682 176.094 0.027 0.000 1.026 22 V CA 0.244 62.513 62.300 -0.052 0.000 0.868 22 V CB 1.399 33.103 31.823 -0.199 0.000 0.982 22 V HN 0.818 nan 8.190 nan 0.000 0.443 23 T N 3.067 117.679 114.554 0.097 0.000 2.924 23 T HA 0.860 5.161 4.350 -0.081 0.000 0.291 23 T C -0.569 174.234 174.700 0.171 0.000 1.045 23 T CA -0.721 61.445 62.100 0.110 0.000 1.015 23 T CB 2.092 71.002 68.868 0.070 0.000 1.103 23 T HN 0.636 nan 8.240 nan 0.000 0.496 24 I N -0.884 119.758 120.570 0.121 0.000 2.846 24 I HA 0.665 4.786 4.170 -0.081 0.000 0.307 24 I C 0.933 177.078 176.117 0.047 0.000 1.053 24 I CA -1.115 60.233 61.300 0.080 0.000 1.050 24 I CB 2.314 40.347 38.000 0.056 0.000 1.239 24 I HN 0.848 nan 8.210 nan 0.000 0.439 25 T N -0.209 114.367 114.554 0.038 0.000 2.990 25 T HA 0.253 4.554 4.350 -0.081 0.000 0.237 25 T C 0.219 174.926 174.700 0.012 0.000 1.009 25 T CA 0.576 62.688 62.100 0.021 0.000 1.195 25 T CB -0.291 68.581 68.868 0.007 0.000 0.885 25 T HN 0.706 nan 8.240 nan 0.000 0.424 26 D N -0.601 119.828 120.400 0.048 0.000 2.477 26 D HA 0.703 5.294 4.640 -0.081 0.000 0.234 26 D C -1.678 174.656 176.300 0.058 0.000 1.048 26 D CA -0.466 53.554 54.000 0.034 0.000 0.959 26 D CB 2.858 43.660 40.800 0.004 0.000 1.408 26 D HN 0.154 nan 8.370 nan 0.000 0.496 27 V N 1.766 121.662 119.914 -0.031 0.000 2.525 27 V HA 0.466 4.538 4.120 -0.081 0.000 0.299 27 V C -0.878 175.111 176.094 -0.175 0.000 1.034 27 V CA -0.495 61.732 62.300 -0.122 0.000 0.863 27 V CB 1.734 33.444 31.823 -0.187 0.000 0.999 27 V HN 0.419 nan 8.190 nan 0.000 0.423 28 E N 3.239 123.332 120.200 -0.178 0.000 2.331 28 E HA 0.455 4.756 4.350 -0.081 0.000 0.275 28 E C -1.514 174.952 176.600 -0.223 0.000 0.895 28 E CA -0.606 55.692 56.400 -0.169 0.000 0.753 28 E CB 2.496 32.235 29.700 0.065 0.000 1.216 28 E HN 0.415 nan 8.360 nan 0.000 0.434 29 F N 1.625 121.537 119.950 -0.062 0.000 2.438 29 F HA 0.186 4.665 4.527 -0.081 0.000 0.360 29 F C 0.880 176.694 175.800 0.023 0.000 1.118 29 F CA -0.025 57.929 58.000 -0.075 0.000 1.164 29 F CB 0.508 39.415 39.000 -0.155 0.000 1.131 29 F HN 0.115 nan 8.300 nan 0.000 0.527 30 E N 2.432 122.761 120.200 0.215 0.000 2.186 30 E HA 0.478 4.779 4.350 -0.081 0.000 0.255 30 E C 0.700 177.402 176.600 0.170 0.000 0.881 30 E CA -0.426 56.070 56.400 0.161 0.000 0.752 30 E CB 1.400 31.165 29.700 0.108 0.000 1.176 30 E HN 0.805 nan 8.360 nan 0.000 0.421 31 G N 4.796 113.701 108.800 0.175 0.000 2.582 31 G HA2 -0.308 3.603 3.960 -0.081 0.000 0.288 31 G HA3 -0.308 3.603 3.960 -0.081 0.000 0.288 31 G C -1.642 173.399 174.900 0.235 0.000 1.247 31 G CA -0.177 45.040 45.100 0.195 0.000 0.972 31 G HN 0.510 nan 8.290 nan 0.000 0.557 32 P HA 0.026 nan 4.420 nan 0.000 0.222 32 P C 0.907 178.331 177.300 0.207 0.000 1.147 32 P CA 1.311 64.515 63.100 0.174 0.000 0.790 32 P CB 0.041 31.811 31.700 0.116 0.000 0.780 33 Q N -0.596 119.323 119.800 0.199 0.000 2.214 33 Q HA 0.392 4.683 4.340 -0.081 0.000 0.251 33 Q C -0.635 175.487 176.000 0.204 0.000 0.936 33 Q CA -1.131 54.770 55.803 0.164 0.000 0.894 33 Q CB 1.153 29.945 28.738 0.090 0.000 1.252 33 Q HN -0.059 nan 8.270 nan 0.000 0.448 34 L N 2.224 123.539 121.223 0.154 0.000 2.290 34 L HA 0.351 4.642 4.340 -0.081 0.000 0.284 34 L C -1.219 175.613 176.870 -0.064 0.000 1.078 34 L CA -0.160 54.708 54.840 0.046 0.000 0.815 34 L CB 1.273 43.347 42.059 0.025 0.000 1.162 34 L HN 0.364 nan 8.230 nan 0.000 0.435 35 V N 6.632 126.457 119.914 -0.148 0.000 2.487 35 V HA 0.412 4.483 4.120 -0.081 0.000 0.298 35 V C -0.142 175.749 176.094 -0.339 0.000 1.028 35 V CA -0.655 61.490 62.300 -0.258 0.000 0.860 35 V CB 1.741 33.380 31.823 -0.307 0.000 0.991 35 V HN 0.586 nan 8.190 nan 0.000 0.427 36 L N 5.418 126.418 121.223 -0.371 0.000 2.264 36 L HA 0.519 4.810 4.340 -0.081 0.000 0.289 36 L C -0.852 175.723 176.870 -0.492 0.000 1.044 36 L CA -0.531 54.108 54.840 -0.334 0.000 0.807 36 L CB 0.549 42.444 42.059 -0.274 0.000 1.192 36 L HN 0.508 nan 8.230 nan 0.000 0.425 37 Y N 1.534 121.725 120.300 -0.182 0.000 2.299 37 Y HA 0.443 4.944 4.550 -0.082 0.000 0.326 37 Y C 0.718 176.512 175.900 -0.176 0.000 1.164 37 Y CA 0.008 58.001 58.100 -0.178 0.000 1.234 37 Y CB 1.890 40.270 38.460 -0.133 0.000 1.219 37 Y HN 0.466 nan 8.280 nan 0.000 0.497 38 T N 1.625 116.159 114.554 -0.034 0.000 2.916 38 T HA 0.275 4.576 4.350 -0.081 0.000 0.305 38 T C 0.052 174.747 174.700 -0.009 0.000 1.119 38 T CA -0.647 61.430 62.100 -0.038 0.000 1.008 38 T CB 1.042 69.827 68.868 -0.138 0.000 1.129 38 T HN 0.782 nan 8.240 nan 0.000 0.480 39 E N 1.544 121.754 120.200 0.016 0.000 2.479 39 E HA 0.111 4.412 4.350 -0.081 0.000 0.193 39 E C -0.041 176.571 176.600 0.019 0.000 1.049 39 E CA 0.244 56.645 56.400 0.002 0.000 0.870 39 E CB 0.438 30.138 29.700 0.001 0.000 0.944 39 E HN 0.593 nan 8.360 nan 0.000 0.492 40 E N 0.953 121.190 120.200 0.062 0.000 4.044 40 E HA 0.073 4.374 4.350 -0.081 0.000 0.216 40 E C -2.053 174.643 176.600 0.160 0.000 1.104 40 E CA -1.236 55.220 56.400 0.094 0.000 1.383 40 E CB 0.798 30.562 29.700 0.107 0.000 1.195 40 E HN 0.090 nan 8.360 nan 0.000 0.442 41 P HA -0.293 nan 4.420 nan 0.000 0.217 41 P C 1.647 179.041 177.300 0.155 0.000 1.148 41 P CA 1.425 64.582 63.100 0.093 0.000 0.828 41 P CB 0.106 31.795 31.700 -0.018 0.000 0.783 42 R N 1.486 122.048 120.500 0.104 0.000 2.117 42 R HA -0.167 4.124 4.340 -0.081 0.000 0.243 42 R C 2.281 178.635 176.300 0.091 0.000 1.143 42 R CA 2.198 58.349 56.100 0.085 0.000 0.968 42 R CB -2.015 28.319 30.300 0.057 0.000 0.863 42 R HN 0.369 nan 8.270 nan 0.000 0.444 43 K N -1.068 119.391 120.400 0.099 0.000 2.211 43 K HA -0.004 4.268 4.320 -0.081 0.000 0.203 43 K C 1.747 178.312 176.600 -0.058 0.000 1.050 43 K CA 1.469 57.757 56.287 0.002 0.000 0.945 43 K CB -0.095 32.377 32.500 -0.048 0.000 0.732 43 K HN 0.469 nan 8.250 nan 0.000 0.451 44 F N 0.367 120.311 119.950 -0.009 0.000 2.569 44 F HA 0.085 4.564 4.527 -0.081 0.000 0.295 44 F C 2.262 178.060 175.800 -0.004 0.000 1.115 44 F CA 0.376 58.370 58.000 -0.010 0.000 1.450 44 F CB -0.123 38.865 39.000 -0.020 0.000 1.107 44 F HN -0.032 nan 8.300 nan 0.000 0.563 45 A N -0.330 122.594 122.820 0.172 0.000 1.970 45 A HA -0.101 4.171 4.320 -0.081 0.000 0.216 45 A C 1.940 179.561 177.584 0.061 0.000 1.170 45 A CA 1.588 53.687 52.037 0.102 0.000 0.645 45 A CB -0.460 18.592 19.000 0.087 0.000 0.816 45 A HN 0.191 nan 8.150 nan 0.000 0.447 46 D N -0.143 120.282 120.400 0.040 0.000 2.120 46 D HA -0.046 4.545 4.640 -0.081 0.000 0.202 46 D C -0.148 176.150 176.300 -0.003 0.000 0.972 46 D CA 0.961 54.969 54.000 0.013 0.000 0.837 46 D CB -0.066 40.733 40.800 -0.002 0.000 0.989 46 D HN 0.285 nan 8.370 nan 0.000 0.469 47 D N -0.559 119.826 120.400 -0.026 0.000 2.472 47 D HA 0.271 4.862 4.640 -0.081 0.000 0.234 47 D C 1.068 177.357 176.300 -0.020 0.000 1.088 47 D CA -0.421 53.554 54.000 -0.042 0.000 0.882 47 D CB 1.088 41.832 40.800 -0.094 0.000 1.037 47 D HN -0.004 nan 8.370 nan 0.000 0.520 48 G N 2.882 111.688 108.800 0.010 0.000 2.598 48 G HA2 -0.202 3.709 3.960 -0.081 0.000 0.215 48 G HA3 -0.202 3.709 3.960 -0.081 0.000 0.215 48 G C 1.345 176.260 174.900 0.024 0.000 1.131 48 G CA -0.015 45.104 45.100 0.033 0.000 0.785 48 G HN 0.366 nan 8.290 nan 0.000 0.539 49 N N 0.646 119.347 118.700 0.001 0.000 2.381 49 N HA -0.003 4.688 4.740 -0.081 0.000 0.182 49 N C 2.041 177.547 175.510 -0.006 0.000 1.025 49 N CA 0.341 53.389 53.050 -0.003 0.000 0.888 49 N CB -0.039 38.440 38.487 -0.013 0.000 0.965 49 N HN 0.378 nan 8.380 nan 0.000 0.438 50 I N 0.719 121.273 120.570 -0.027 0.000 2.142 50 I HA -0.211 3.911 4.170 -0.081 0.000 0.240 50 I C 1.761 177.903 176.117 0.041 0.000 1.078 50 I CA 0.800 62.077 61.300 -0.039 0.000 1.343 50 I CB -0.172 37.724 38.000 -0.172 0.000 1.046 50 I HN 0.016 nan 8.210 nan 0.000 0.405 51 I N 1.169 121.796 120.570 0.095 0.000 2.286 51 I HA -0.287 3.834 4.170 -0.081 0.000 0.248 51 I C 3.221 179.374 176.117 0.060 0.000 1.115 51 I CA 1.821 63.185 61.300 0.108 0.000 1.392 51 I CB -1.821 36.252 38.000 0.121 0.000 1.065 51 I HN 0.259 nan 8.210 nan 0.000 0.418 52 R N 1.325 121.850 120.500 0.042 0.000 2.070 52 R HA -0.175 4.116 4.340 -0.081 0.000 0.232 52 R C 1.939 178.254 176.300 0.025 0.000 1.138 52 R CA 2.107 58.224 56.100 0.029 0.000 0.936 52 R CB -2.130 28.182 30.300 0.020 0.000 0.839 52 R HN 0.524 nan 8.270 nan 0.000 0.429 53 N N -0.171 118.539 118.700 0.018 0.000 2.348 53 N HA -0.091 4.600 4.740 -0.081 0.000 0.185 53 N C 1.469 176.992 175.510 0.022 0.000 1.019 53 N CA 0.926 53.984 53.050 0.014 0.000 0.880 53 N CB -0.024 38.464 38.487 0.001 0.000 0.965 53 N HN 0.230 nan 8.380 nan 0.000 0.437 54 L N 0.823 122.067 121.223 0.034 0.000 2.062 54 L HA 0.075 4.366 4.340 -0.081 0.000 0.202 54 L C 2.410 179.304 176.870 0.039 0.000 1.079 54 L CA 1.241 56.106 54.840 0.043 0.000 0.755 54 L CB -1.257 40.842 42.059 0.067 0.000 0.913 54 L HN 0.025 nan 8.230 nan 0.000 0.445 55 A N -0.042 122.802 122.820 0.041 0.000 1.927 55 A HA -0.320 3.951 4.320 -0.081 0.000 0.220 55 A C 2.562 180.167 177.584 0.035 0.000 1.185 55 A CA 3.015 55.075 52.037 0.039 0.000 0.639 55 A CB -1.018 18.005 19.000 0.038 0.000 0.820 55 A HN 0.382 nan 8.150 nan 0.000 0.451 56 K N -0.258 120.160 120.400 0.030 0.000 1.987 56 K HA -0.222 4.050 4.320 -0.081 0.000 0.216 56 K C 1.897 178.513 176.600 0.027 0.000 1.051 56 K CA 2.293 58.595 56.287 0.025 0.000 0.942 56 K CB -0.951 31.561 32.500 0.020 0.000 0.722 56 K HN 0.563 nan 8.250 nan 0.000 0.444 57 E N -0.218 119.998 120.200 0.026 0.000 2.347 57 E HA 0.075 4.376 4.350 -0.081 0.000 0.196 57 E C 1.628 178.248 176.600 0.032 0.000 1.008 57 E CA 0.509 56.925 56.400 0.026 0.000 0.852 57 E CB -0.087 29.628 29.700 0.024 0.000 0.783 57 E HN 0.539 nan 8.360 nan 0.000 0.505 58 L N -1.176 120.069 121.223 0.037 0.000 2.585 58 L HA 0.222 4.514 4.340 -0.081 0.000 0.226 58 L C 1.056 177.958 176.870 0.054 0.000 1.113 58 L CA 0.393 55.260 54.840 0.045 0.000 0.876 58 L CB -0.123 41.963 42.059 0.045 0.000 1.072 58 L HN 0.131 nan 8.230 nan 0.000 0.468 59 R N 0.742 121.270 120.500 0.047 0.000 3.322 59 R HA -0.201 4.090 4.340 -0.081 0.000 0.253 59 R C 0.102 176.438 176.300 0.060 0.000 0.987 59 R CA 1.280 57.409 56.100 0.048 0.000 0.666 59 R CB -3.226 27.102 30.300 0.047 0.000 1.072 59 R HN 0.422 nan 8.270 nan 0.000 0.447 60 T N -1.310 113.281 114.554 0.063 0.000 2.769 60 T HA 0.615 4.916 4.350 -0.081 0.000 0.306 60 T C -1.122 173.617 174.700 0.066 0.000 1.400 60 T CA -0.396 61.750 62.100 0.077 0.000 1.007 60 T CB 0.973 69.911 68.868 0.117 0.000 1.392 60 T HN 0.652 nan 8.240 nan 0.000 0.500 61 R N 1.904 122.447 120.500 0.072 0.000 2.347 61 R HA 0.550 4.841 4.340 -0.081 0.000 0.304 61 R C -0.469 175.867 176.300 0.060 0.000 1.072 61 R CA -0.164 55.971 56.100 0.059 0.000 0.980 61 R CB 0.158 30.492 30.300 0.056 0.000 0.986 61 R HN 0.514 nan 8.270 nan 0.000 0.448 62 I N 1.651 122.242 120.570 0.035 0.000 2.533 62 I HA 0.394 4.515 4.170 -0.081 0.000 0.290 62 I C -0.431 175.676 176.117 -0.017 0.000 1.056 62 I CA -0.868 60.436 61.300 0.006 0.000 1.057 62 I CB 2.177 40.180 38.000 0.006 0.000 1.240 62 I HN 0.575 nan 8.210 nan 0.000 0.423 63 A N 6.278 129.062 122.820 -0.061 0.000 2.355 63 A HA 0.895 5.166 4.320 -0.081 0.000 0.324 63 A C -0.475 176.984 177.584 -0.209 0.000 1.117 63 A CA -0.621 51.357 52.037 -0.098 0.000 0.785 63 A CB 1.633 20.584 19.000 -0.083 0.000 1.254 63 A HN 0.736 nan 8.150 nan 0.000 0.453 64 M N 1.506 120.952 119.600 -0.256 0.000 2.409 64 M HA 0.831 5.262 4.480 -0.081 0.000 0.329 64 M C -0.184 175.878 176.300 -0.397 0.000 1.180 64 M CA 0.037 55.066 55.300 -0.453 0.000 1.053 64 M CB 1.160 33.301 32.600 -0.765 0.000 1.586 64 M HN 0.680 nan 8.290 nan 0.000 0.461 65 R N 0.193 120.405 120.500 -0.479 0.000 2.739 65 R HA 0.752 5.043 4.340 -0.081 0.000 0.271 65 R C -3.183 172.988 176.300 -0.215 0.000 1.010 65 R CA -2.066 53.836 56.100 -0.331 0.000 0.897 65 R CB 0.390 30.511 30.300 -0.298 0.000 1.236 65 R HN 0.372 nan 8.270 nan 0.000 0.466 66 P HA 0.019 nan 4.420 nan 0.000 0.271 66 P C -0.871 176.430 177.300 0.001 0.000 1.216 66 P CA -0.026 63.000 63.100 -0.122 0.000 0.771 66 P CB 0.472 32.019 31.700 -0.254 0.000 0.864 67 D N 4.034 124.440 120.400 0.010 0.000 2.487 67 D HA 0.039 4.630 4.640 -0.081 0.000 0.243 67 D C -1.457 174.788 176.300 -0.092 0.000 1.154 67 D CA -0.695 53.298 54.000 -0.012 0.000 0.876 67 D CB -0.160 40.615 40.800 -0.041 0.000 1.161 67 D HN 0.265 nan 8.370 nan 0.000 0.478 75 E N 0.704 120.722 120.200 -0.304 0.000 2.216 75 E HA 0.083 4.384 4.350 -0.081 0.000 0.192 75 E C 1.651 178.149 176.600 -0.169 0.000 0.988 75 E CA 2.140 58.411 56.400 -0.215 0.000 0.834 75 E CB -1.365 28.259 29.700 -0.128 0.000 0.772 75 E HN 0.587 nan 8.360 nan 0.000 0.479 76 D N -0.340 119.978 120.400 -0.136 0.000 2.249 76 D HA 0.205 4.796 4.640 -0.081 0.000 0.205 76 D C 2.457 178.711 176.300 -0.077 0.000 0.962 76 D CA 1.685 55.636 54.000 -0.081 0.000 0.860 76 D CB -0.637 40.139 40.800 -0.039 0.000 0.955 76 D HN 0.645 nan 8.370 nan 0.000 0.505 77 S N 0.223 115.847 115.700 -0.128 0.000 2.355 77 S HA 0.186 4.607 4.470 -0.081 0.000 0.222 77 S C 2.573 177.100 174.600 -0.122 0.000 1.031 77 S CA 2.622 60.775 58.200 -0.078 0.000 0.993 77 S CB -0.923 62.167 63.200 -0.184 0.000 0.859 77 S HN 1.208 nan 8.310 nan 0.000 0.453 78 I N 1.056 121.461 120.570 -0.275 0.000 2.248 78 I HA 0.094 4.215 4.170 -0.081 0.000 0.248 78 I C 2.942 178.917 176.117 -0.237 0.000 1.107 78 I CA 2.731 63.849 61.300 -0.304 0.000 1.373 78 I CB -1.858 35.933 38.000 -0.348 0.000 1.055 78 I HN 0.637 nan 8.210 nan 0.000 0.418 79 S N 0.263 115.877 115.700 -0.143 0.000 2.377 79 S HA 0.154 4.576 4.470 -0.081 0.000 0.223 79 S C 2.443 177.021 174.600 -0.036 0.000 1.030 79 S CA 2.446 60.599 58.200 -0.078 0.000 0.970 79 S CB -0.927 62.238 63.200 -0.059 0.000 0.830 79 S HN 1.518 nan 8.310 nan 0.000 0.473 80 I N 1.369 121.928 120.570 -0.018 0.000 2.252 80 I HA 0.173 4.294 4.170 -0.081 0.000 0.245 80 I C 2.949 179.087 176.117 0.036 0.000 1.102 80 I CA 1.957 63.270 61.300 0.020 0.000 1.385 80 I CB -1.921 36.108 38.000 0.048 0.000 1.064 80 I HN 0.607 nan 8.210 nan 0.000 0.414 81 I N 0.945 121.533 120.570 0.030 0.000 2.226 81 I HA -0.040 4.081 4.170 -0.081 0.000 0.245 81 I C 2.665 178.818 176.117 0.060 0.000 1.100 81 I CA 3.039 64.373 61.300 0.056 0.000 1.374 81 I CB -1.892 36.140 38.000 0.054 0.000 1.057 81 I HN 0.704 nan 8.210 nan 0.000 0.413 82 E N 0.688 120.900 120.200 0.019 0.000 2.204 82 E HA -0.086 4.215 4.350 -0.081 0.000 0.194 82 E C 2.113 178.745 176.600 0.053 0.000 0.989 82 E CA 2.166 58.601 56.400 0.060 0.000 0.824 82 E CB -1.262 28.454 29.700 0.027 0.000 0.756 82 E HN 1.029 nan 8.360 nan 0.000 0.477 83 E N 0.114 120.335 120.200 0.035 0.000 2.028 83 E HA 0.176 4.478 4.350 -0.081 0.000 0.190 83 E C 2.631 179.256 176.600 0.041 0.000 0.984 83 E CA 1.839 58.259 56.400 0.034 0.000 0.800 83 E CB -1.388 28.327 29.700 0.025 0.000 0.758 83 E HN 1.049 nan 8.360 nan 0.000 0.448 84 V N 0.725 120.667 119.914 0.047 0.000 2.407 84 V HA 0.328 4.400 4.120 -0.081 0.000 0.248 84 V C 2.121 178.246 176.094 0.052 0.000 1.055 84 V CA 2.374 64.704 62.300 0.050 0.000 1.049 84 V CB -1.121 30.737 31.823 0.058 0.000 0.662 84 V HN 0.702 nan 8.190 nan 0.000 0.455 90 V N 2.868 122.776 119.914 -0.010 0.000 5.999 90 V HA -0.190 3.881 4.120 -0.081 0.000 0.275 90 V C -0.305 175.763 176.094 -0.044 0.000 0.606 90 V CA 0.437 62.727 62.300 -0.016 0.000 0.836 90 V CB -1.861 29.956 31.823 -0.011 0.000 0.869 90 V HN 0.583 nan 8.190 nan 0.000 0.497 91 I N 2.148 122.682 120.570 -0.061 0.000 2.452 91 I HA 0.210 4.331 4.170 -0.081 0.000 0.287 91 I C 1.410 177.443 176.117 -0.141 0.000 1.079 91 I CA 1.184 62.394 61.300 -0.151 0.000 1.387 91 I CB 1.597 39.450 38.000 -0.245 0.000 1.404 91 I HN 0.641 nan 8.210 nan 0.000 0.522 92 S N 4.611 120.220 115.700 -0.151 0.000 2.325 92 S HA -0.029 4.392 4.470 -0.081 0.000 0.214 92 S C 0.899 175.423 174.600 -0.126 0.000 1.031 92 S CA 1.016 59.156 58.200 -0.101 0.000 0.972 92 S CB 0.169 63.324 63.200 -0.076 0.000 0.908 92 S HN 0.791 nan 8.310 nan 0.000 0.453 93 S N -1.443 114.126 115.700 -0.219 0.000 2.740 93 S HA 0.772 5.193 4.470 -0.081 0.000 0.300 93 S C -1.748 172.608 174.600 -0.406 0.000 1.147 93 S CA -0.791 57.312 58.200 -0.162 0.000 0.871 93 S CB 1.085 64.253 63.200 -0.054 0.000 1.173 93 S HN 0.433 nan 8.310 nan 0.000 0.510 94 Y N -0.471 119.828 120.300 -0.001 0.000 2.534 94 Y HA 0.662 5.163 4.550 -0.082 0.000 0.345 94 Y C -1.328 174.580 175.900 0.013 0.000 1.031 94 Y CA -0.903 57.152 58.100 -0.076 0.000 1.022 94 Y CB 1.872 40.283 38.460 -0.081 0.000 1.292 94 Y HN 0.839 nan 8.280 nan 0.000 0.459 95 Y N 2.828 123.051 120.300 -0.128 0.000 2.332 95 Y HA 0.558 5.059 4.550 -0.082 0.000 0.325 95 Y C -2.172 173.597 175.900 -0.217 0.000 1.054 95 Y CA -2.257 55.802 58.100 -0.069 0.000 1.119 95 Y CB 0.608 39.052 38.460 -0.027 0.000 1.168 95 Y HN 0.522 nan 8.280 nan 0.000 0.439 96 F N 5.565 125.187 119.950 -0.545 0.000 2.406 96 F HA 0.213 4.691 4.527 -0.082 0.000 0.358 96 F C 0.893 176.277 175.800 -0.692 0.000 1.161 96 F CA -0.362 57.243 58.000 -0.658 0.000 1.185 96 F CB -0.095 38.476 39.000 -0.715 0.000 1.421 96 F HN 0.549 nan 8.300 nan 0.000 0.576 101 G N 1.365 110.228 108.800 0.105 0.000 2.305 101 G HA2 -0.252 3.659 3.960 -0.081 0.000 0.287 101 G HA3 -0.252 3.659 3.960 -0.081 0.000 0.287 101 G C -0.289 174.795 174.900 0.307 0.000 1.036 101 G CA 0.757 45.892 45.100 0.058 0.000 0.887 101 G HN 0.748 nan 8.290 nan 0.000 0.505 102 E N -1.340 119.064 120.200 0.341 0.000 2.222 102 E HA 0.588 4.889 4.350 -0.081 0.000 0.272 102 E C -0.419 176.239 176.600 0.097 0.000 0.982 102 E CA -0.932 55.601 56.400 0.221 0.000 0.842 102 E CB 2.823 32.567 29.700 0.074 0.000 1.144 102 E HN 0.291 nan 8.360 nan 0.000 0.397 103 V N 4.283 124.146 119.914 -0.084 0.000 2.378 103 V HA 0.256 4.327 4.120 -0.081 0.000 0.288 103 V C -0.842 175.086 176.094 -0.276 0.000 1.016 103 V CA -0.726 61.268 62.300 -0.509 0.000 0.840 103 V CB 0.829 32.161 31.823 -0.818 0.000 0.994 103 V HN 0.515 nan 8.190 nan 0.000 0.431 104 I N 7.856 128.281 120.570 -0.243 0.000 2.416 104 I HA 0.342 4.463 4.170 -0.081 0.000 0.288 104 I C 0.190 176.214 176.117 -0.156 0.000 1.051 104 I CA 0.229 61.463 61.300 -0.110 0.000 1.375 104 I CB 1.050 39.056 38.000 0.012 0.000 1.407 104 I HN 0.486 nan 8.210 nan 0.000 0.516 105 I N 6.279 126.758 120.570 -0.152 0.000 2.378 105 I HA 0.259 4.380 4.170 -0.081 0.000 0.291 105 I C 0.248 176.248 176.117 -0.195 0.000 0.992 105 I CA -0.588 60.569 61.300 -0.239 0.000 1.154 105 I CB 1.643 39.534 38.000 -0.182 0.000 1.315 105 I HN 0.499 nan 8.210 nan 0.000 0.448 106 E N 5.435 125.489 120.200 -0.243 0.000 2.134 106 E HA 0.654 4.955 4.350 -0.081 0.000 0.278 106 E C -0.808 175.698 176.600 -0.156 0.000 0.959 106 E CA -0.524 55.779 56.400 -0.161 0.000 0.783 106 E CB 1.914 31.531 29.700 -0.139 0.000 1.095 106 E HN 0.660 nan 8.360 nan 0.000 0.399 107 A N 3.034 125.793 122.820 -0.102 0.000 2.414 107 A HA 0.247 4.518 4.320 -0.081 0.000 0.306 107 A C 0.523 178.078 177.584 -0.048 0.000 1.054 107 A CA -0.622 51.368 52.037 -0.078 0.000 0.724 107 A CB 1.495 20.455 19.000 -0.067 0.000 1.267 107 A HN 0.773 nan 8.150 nan 0.000 0.418 108 E N 0.976 121.154 120.200 -0.036 0.000 2.106 108 E HA -0.034 4.268 4.350 -0.081 0.000 0.192 108 E C 1.027 177.617 176.600 -0.015 0.000 0.984 108 E CA 1.667 58.054 56.400 -0.021 0.000 0.806 108 E CB 0.008 29.700 29.700 -0.013 0.000 0.750 108 E HN 0.694 nan 8.360 nan 0.000 0.458 109 K N 0.826 121.216 120.400 -0.016 0.000 2.484 109 K HA 0.247 4.519 4.320 -0.081 0.000 0.226 109 K C -2.517 174.074 176.600 -0.014 0.000 1.031 109 K CA -1.351 54.929 56.287 -0.011 0.000 1.026 109 K CB 0.795 33.291 32.500 -0.006 0.000 1.412 109 K HN -0.030 nan 8.250 nan 0.000 0.492 110 P HA -0.055 nan 4.420 nan 0.000 0.223 110 P C 1.670 178.965 177.300 -0.009 0.000 1.151 110 P CA 1.249 64.339 63.100 -0.017 0.000 0.787 110 P CB 0.394 32.084 31.700 -0.017 0.000 0.788 111 G N 0.011 108.809 108.800 -0.005 0.000 2.422 111 G HA2 -0.189 3.722 3.960 -0.081 0.000 0.218 111 G HA3 -0.189 3.722 3.960 -0.081 0.000 0.218 111 G C 1.409 176.309 174.900 0.001 0.000 1.140 111 G CA 0.386 45.485 45.100 -0.001 0.000 0.775 111 G HN 0.237 nan 8.290 nan 0.000 0.545 112 L N 0.108 121.331 121.223 0.000 0.000 2.156 112 L HA 0.014 4.306 4.340 -0.081 0.000 0.208 112 L C 2.805 179.678 176.870 0.005 0.000 1.095 112 L CA 0.456 55.298 54.840 0.003 0.000 0.770 112 L CB -0.338 41.722 42.059 0.002 0.000 0.914 112 L HN 0.195 nan 8.230 nan 0.000 0.439 113 V N 0.026 119.941 119.914 0.001 0.000 2.591 113 V HA -0.039 4.032 4.120 -0.081 0.000 0.249 113 V C 1.491 177.591 176.094 0.010 0.000 1.053 113 V CA 0.598 62.901 62.300 0.005 0.000 1.068 113 V CB 0.107 31.927 31.823 -0.006 0.000 0.689 113 V HN 0.099 nan 8.190 nan 0.000 0.462 119 A N 0.611 123.441 122.820 0.017 0.000 1.896 119 A HA 0.053 4.324 4.320 -0.081 0.000 0.220 119 A C 2.540 180.138 177.584 0.023 0.000 1.206 119 A CA 3.554 55.602 52.037 0.018 0.000 0.647 119 A CB -1.270 17.739 19.000 0.015 0.000 0.828 119 A HN 1.188 nan 8.150 nan 0.000 0.455 120 T N -1.281 113.287 114.554 0.023 0.000 2.857 120 T HA 0.250 4.551 4.350 -0.081 0.000 0.266 120 T C 2.180 176.901 174.700 0.034 0.000 1.048 120 T CA 2.840 64.956 62.100 0.027 0.000 1.139 120 T CB -0.877 68.005 68.868 0.024 0.000 0.874 120 T HN 1.047 nan 8.240 nan 0.000 0.455 121 L N 1.030 122.273 121.223 0.032 0.000 2.141 121 L HA 0.354 4.646 4.340 -0.081 0.000 0.209 121 L C 3.146 180.044 176.870 0.046 0.000 1.094 121 L CA 2.527 57.390 54.840 0.040 0.000 0.763 121 L CB -2.214 39.866 42.059 0.034 0.000 0.908 121 L HN 0.777 nan 8.230 nan 0.000 0.437 122 R N -0.040 120.483 120.500 0.039 0.000 2.062 122 R HA -0.013 4.278 4.340 -0.081 0.000 0.231 122 R C 2.442 178.768 176.300 0.043 0.000 1.136 122 R CA 2.690 58.814 56.100 0.039 0.000 0.948 122 R CB -1.731 28.587 30.300 0.030 0.000 0.845 122 R HN 0.932 nan 8.270 nan 0.000 0.430 123 E N 0.270 120.494 120.200 0.039 0.000 2.160 123 E HA 0.077 4.378 4.350 -0.081 0.000 0.195 123 E C 2.410 179.042 176.600 0.053 0.000 0.991 123 E CA 2.268 58.692 56.400 0.041 0.000 0.810 123 E CB -1.176 28.545 29.700 0.035 0.000 0.742 123 E HN 0.989 nan 8.360 nan 0.000 0.466 124 I N 0.761 121.368 120.570 0.060 0.000 2.233 124 I HA 0.183 4.305 4.170 -0.081 0.000 0.243 124 I C 3.116 179.293 176.117 0.099 0.000 1.093 124 I CA 2.740 64.087 61.300 0.078 0.000 1.380 124 I CB -1.872 36.176 38.000 0.079 0.000 1.067 124 I HN 0.565 nan 8.210 nan 0.000 0.413 125 T N 0.494 115.105 114.554 0.093 0.000 2.746 125 T HA -0.146 4.155 4.350 -0.081 0.000 0.267 125 T C 2.402 177.152 174.700 0.083 0.000 1.039 125 T CA 3.771 65.932 62.100 0.103 0.000 1.142 125 T CB -0.791 68.130 68.868 0.088 0.000 0.866 125 T HN 0.878 nan 8.240 nan 0.000 0.444 126 K N 0.458 120.898 120.400 0.065 0.000 2.020 126 K HA -0.022 4.249 4.320 -0.081 0.000 0.212 126 K C 2.595 179.228 176.600 0.055 0.000 1.050 126 K CA 2.495 58.813 56.287 0.052 0.000 0.929 126 K CB -1.763 30.762 32.500 0.042 0.000 0.714 126 K HN 0.851 nan 8.250 nan 0.000 0.443 127 Q N -0.936 118.902 119.800 0.064 0.000 2.245 127 Q HA 0.447 4.738 4.340 -0.081 0.000 0.201 127 Q C 2.401 178.454 176.000 0.088 0.000 0.955 127 Q CA 2.151 57.993 55.803 0.065 0.000 0.870 127 Q CB -0.523 28.252 28.738 0.061 0.000 0.945 127 Q HN 1.292 nan 8.270 nan 0.000 0.461 128 I N -2.840 117.805 120.570 0.124 0.000 4.288 128 I HA 0.622 4.744 4.170 -0.081 0.000 0.331 128 I C 2.240 178.482 176.117 0.208 0.000 1.322 128 I CA 1.175 62.594 61.300 0.198 0.000 1.149 128 I CB -0.197 37.966 38.000 0.272 0.000 1.112 128 I HN 0.968 nan 8.210 nan 0.000 0.403 129 G N -0.027 108.846 108.800 0.122 0.000 3.444 129 G HA2 -0.333 3.578 3.960 -0.081 0.000 0.222 129 G HA3 -0.333 3.578 3.960 -0.081 0.000 0.222 129 G C 0.286 175.210 174.900 0.040 0.000 1.358 129 G CA 0.061 45.176 45.100 0.025 0.000 0.880 129 G HN 0.964 nan 8.290 nan 0.000 0.555 130 W N 1.796 123.136 121.300 0.068 0.000 2.477 130 W HA 0.424 5.035 4.660 -0.082 0.000 0.339 130 W C 1.058 177.599 176.519 0.037 0.000 1.195 130 W CA 0.047 57.433 57.345 0.068 0.000 1.324 130 W CB 0.153 29.686 29.460 0.122 0.000 1.170 130 W HN 0.314 nan 8.180 nan 0.000 0.570 131 I N 5.906 126.636 120.570 0.267 0.000 2.325 131 I HA 0.171 4.292 4.170 -0.081 0.000 0.291 131 I C -1.906 174.285 176.117 0.124 0.000 1.019 131 I CA -2.185 59.207 61.300 0.153 0.000 1.302 131 I CB 0.528 38.586 38.000 0.098 0.000 1.401 131 I HN -0.018 nan 8.210 nan 0.000 0.485 132 P HA 0.193 nan 4.420 nan 0.000 0.282 132 P C -1.161 176.151 177.300 0.021 0.000 1.262 132 P CA -0.540 62.583 63.100 0.038 0.000 0.773 132 P CB 0.631 32.356 31.700 0.042 0.000 0.879 133 K N 2.968 123.366 120.400 -0.004 0.000 2.449 133 K HA 0.377 4.648 4.320 -0.081 0.000 0.257 133 K C -0.569 176.018 176.600 -0.021 0.000 0.989 133 K CA -0.780 55.506 56.287 -0.001 0.000 0.916 133 K CB 1.299 33.803 32.500 0.007 0.000 1.136 133 K HN 0.162 nan 8.250 nan 0.000 0.439 134 V N 2.665 122.569 119.914 -0.017 0.000 2.567 134 V HA 0.469 4.540 4.120 -0.081 0.000 0.289 134 V C 0.199 176.276 176.094 -0.028 0.000 1.049 134 V CA -0.832 61.449 62.300 -0.032 0.000 0.969 134 V CB 1.816 33.624 31.823 -0.025 0.000 0.995 134 V HN 0.386 nan 8.190 nan 0.000 0.471 135 V N 4.165 124.053 119.914 -0.043 0.000 2.971 135 V HA 0.465 4.536 4.120 -0.081 0.000 0.309 135 V C -0.089 175.979 176.094 -0.043 0.000 1.130 135 V CA -0.940 61.338 62.300 -0.037 0.000 0.964 135 V CB 2.430 34.229 31.823 -0.041 0.000 1.029 135 V HN 0.882 nan 8.190 nan 0.000 0.427 136 R N 1.479 121.961 120.500 -0.030 0.000 2.491 136 R HA 0.293 4.584 4.340 -0.081 0.000 0.283 136 R C -0.265 176.015 176.300 -0.034 0.000 1.072 136 R CA -0.182 55.902 56.100 -0.027 0.000 1.048 136 R CB 0.818 31.111 30.300 -0.012 0.000 0.983 136 R HN 0.795 nan 8.270 nan 0.000 0.450 137 T N 7.580 122.112 114.554 -0.036 0.000 2.784 137 T HA 0.105 4.406 4.350 -0.081 0.000 0.291 137 T C -2.221 172.465 174.700 -0.024 0.000 0.942 137 T CA -0.754 61.322 62.100 -0.039 0.000 1.161 137 T CB 0.645 69.491 68.868 -0.037 0.000 0.885 137 T HN 0.443 nan 8.240 nan 0.000 0.534 138 P HA 0.139 nan 4.420 nan 0.000 0.267 138 P C -1.757 175.541 177.300 -0.003 0.000 1.205 138 P CA -1.259 61.829 63.100 -0.020 0.000 0.765 138 P CB 0.252 31.926 31.700 -0.043 0.000 0.828 139 P HA -0.075 nan 4.420 nan 0.000 0.218 139 P C 0.060 177.385 177.300 0.042 0.000 1.148 139 P CA 1.401 64.525 63.100 0.041 0.000 0.822 139 P CB 0.091 31.832 31.700 0.068 0.000 0.784 140 I N -2.349 118.223 120.570 0.002 0.000 2.530 140 I HA 0.280 4.401 4.170 -0.081 0.000 0.297 140 I C 0.079 176.158 176.117 -0.062 0.000 1.011 140 I CA -1.298 59.979 61.300 -0.038 0.000 1.107 140 I CB 2.322 40.210 38.000 -0.186 0.000 1.285 140 I HN -0.502 nan 8.210 nan 0.000 0.436 141 K N 3.231 123.607 120.400 -0.039 0.000 2.248 141 K HA 0.300 4.571 4.320 -0.081 0.000 0.281 141 K C -0.217 176.339 176.600 -0.073 0.000 1.054 141 K CA -0.343 55.921 56.287 -0.039 0.000 0.903 141 K CB 1.495 33.997 32.500 0.003 0.000 1.077 141 K HN 0.695 nan 8.250 nan 0.000 0.474 142 S N 3.034 118.682 115.700 -0.085 0.000 2.411 142 S HA 0.213 4.634 4.470 -0.081 0.000 0.294 142 S C 1.209 175.775 174.600 -0.056 0.000 1.115 142 S CA -0.437 57.710 58.200 -0.088 0.000 1.071 142 S CB 0.538 63.681 63.200 -0.093 0.000 0.967 142 S HN 0.748 nan 8.310 nan 0.000 0.488 143 R N 3.311 123.790 120.500 -0.034 0.000 2.148 143 R HA -0.047 4.244 4.340 -0.081 0.000 0.223 143 R C 1.539 177.826 176.300 -0.021 0.000 1.088 143 R CA 1.995 58.088 56.100 -0.013 0.000 0.985 143 R CB -0.468 29.839 30.300 0.012 0.000 0.880 143 R HN 0.688 nan 8.270 nan 0.000 0.451 144 T N -0.093 114.443 114.554 -0.031 0.000 2.770 144 T HA -0.064 4.237 4.350 -0.081 0.000 0.263 144 T C 1.820 176.490 174.700 -0.051 0.000 1.039 144 T CA 1.258 63.337 62.100 -0.036 0.000 1.142 144 T CB -0.186 68.661 68.868 -0.034 0.000 0.868 144 T HN 0.003 nan 8.240 nan 0.000 0.435 145 V N 2.232 122.108 119.914 -0.063 0.000 2.332 145 V HA -0.233 3.838 4.120 -0.081 0.000 0.248 145 V C 2.581 178.598 176.094 -0.128 0.000 1.055 145 V CA 1.972 64.216 62.300 -0.093 0.000 1.038 145 V CB -0.601 31.157 31.823 -0.109 0.000 0.651 145 V HN 0.523 nan 8.190 nan 0.000 0.450 146 K N 0.035 120.378 120.400 -0.097 0.000 2.057 146 K HA -0.194 4.077 4.320 -0.081 0.000 0.206 146 K C 1.990 178.562 176.600 -0.046 0.000 1.050 146 K CA 1.765 58.001 56.287 -0.085 0.000 0.935 146 K CB -0.267 32.208 32.500 -0.041 0.000 0.715 146 K HN 0.422 nan 8.250 nan 0.000 0.439 147 N N 1.203 119.891 118.700 -0.021 0.000 2.120 147 N HA -0.134 4.557 4.740 -0.081 0.000 0.188 147 N C 1.978 177.516 175.510 0.046 0.000 1.024 147 N CA 1.438 54.498 53.050 0.017 0.000 0.852 147 N CB -0.181 38.310 38.487 0.006 0.000 1.003 147 N HN 0.279 nan 8.380 nan 0.000 0.424 148 I N 1.234 121.803 120.570 -0.002 0.000 2.179 148 I HA -0.254 3.868 4.170 -0.081 0.000 0.242 148 I C 2.407 178.568 176.117 0.073 0.000 1.088 148 I CA 1.078 62.397 61.300 0.031 0.000 1.357 148 I CB -0.138 37.845 38.000 -0.028 0.000 1.051 148 I HN 0.074 nan 8.210 nan 0.000 0.409 149 R N 0.510 120.956 120.500 -0.089 0.000 2.083 149 R HA -0.197 4.094 4.340 -0.081 0.000 0.237 149 R C 2.230 178.595 176.300 0.108 0.000 1.137 149 R CA 1.581 57.569 56.100 -0.188 0.000 0.951 149 R CB -0.314 29.524 30.300 -0.770 0.000 0.851 149 R HN 0.420 nan 8.270 nan 0.000 0.434 150 E N -0.240 120.018 120.200 0.097 0.000 2.077 150 E HA -0.209 4.092 4.350 -0.081 0.000 0.193 150 E C 1.689 178.374 176.600 0.142 0.000 0.989 150 E CA 1.124 57.603 56.400 0.131 0.000 0.800 150 E CB -0.125 29.636 29.700 0.101 0.000 0.746 150 E HN 0.249 nan 8.360 nan 0.000 0.452 151 F N 0.926 120.895 119.950 0.032 0.000 2.171 151 F HA -0.220 4.259 4.527 -0.081 0.000 0.300 151 F C 2.105 177.930 175.800 0.042 0.000 1.090 151 F CA 1.176 59.192 58.000 0.027 0.000 1.293 151 F CB 0.049 39.054 39.000 0.008 0.000 1.013 151 F HN -0.033 nan 8.300 nan 0.000 0.486 152 M N 0.042 119.728 119.600 0.145 0.000 2.132 152 M HA -0.148 4.283 4.480 -0.081 0.000 0.263 152 M C 2.256 178.564 176.300 0.012 0.000 1.065 152 M CA 1.396 56.739 55.300 0.072 0.000 1.122 152 M CB -1.096 31.635 32.600 0.217 0.000 1.365 152 M HN 0.156 nan 8.290 nan 0.000 0.411 153 R N 0.361 120.910 120.500 0.082 0.000 2.073 153 R HA -0.095 4.196 4.340 -0.081 0.000 0.234 153 R C 1.713 177.994 176.300 -0.032 0.000 1.134 153 R CA 1.083 57.218 56.100 0.059 0.000 0.952 153 R CB -0.754 29.613 30.300 0.112 0.000 0.850 153 R HN 0.450 nan 8.270 nan 0.000 0.433 154 N N 0.886 119.533 118.700 -0.089 0.000 2.443 154 N HA -0.093 4.599 4.740 -0.081 0.000 0.184 154 N C 0.526 175.915 175.510 -0.202 0.000 1.037 154 N CA 0.849 53.818 53.050 -0.136 0.000 0.896 154 N CB -0.062 38.337 38.487 -0.146 0.000 0.959 154 N HN 0.250 nan 8.380 nan 0.000 0.442 155 N N 0.271 118.808 118.700 -0.272 0.000 2.291 155 N HA 0.088 4.779 4.740 -0.081 0.000 0.244 155 N C 1.271 176.690 175.510 -0.151 0.000 1.216 155 N CA -0.156 52.730 53.050 -0.272 0.000 0.879 155 N CB 0.832 39.017 38.487 -0.504 0.000 1.167 155 N HN 0.181 nan 8.380 nan 0.000 0.515 156 L N 1.722 122.890 121.223 -0.091 0.000 2.043 156 L HA -0.287 4.004 4.340 -0.081 0.000 0.212 156 L C 2.602 179.446 176.870 -0.044 0.000 1.075 156 L CA 2.075 56.890 54.840 -0.042 0.000 0.752 156 L CB -0.230 41.822 42.059 -0.011 0.000 0.891 156 L HN 0.221 nan 8.230 nan 0.000 0.432 157 K N -0.152 120.216 120.400 -0.053 0.000 2.025 157 K HA -0.253 4.018 4.320 -0.081 0.000 0.207 157 K C 1.865 178.436 176.600 -0.050 0.000 1.049 157 K CA 1.671 57.930 56.287 -0.047 0.000 0.933 157 K CB -0.912 31.561 32.500 -0.045 0.000 0.714 157 K HN 0.579 nan 8.250 nan 0.000 0.438 158 E N -0.371 119.791 120.200 -0.063 0.000 2.110 158 E HA -0.227 4.074 4.350 -0.081 0.000 0.193 158 E C 2.398 178.948 176.600 -0.083 0.000 0.988 158 E CA 1.127 57.488 56.400 -0.065 0.000 0.804 158 E CB 0.023 29.683 29.700 -0.067 0.000 0.745 158 E HN 0.417 nan 8.360 nan 0.000 0.458 159 R N 1.634 122.083 120.500 -0.084 0.000 2.080 159 R HA -0.161 4.130 4.340 -0.081 0.000 0.236 159 R C 2.185 178.455 176.300 -0.050 0.000 1.137 159 R CA 2.200 58.251 56.100 -0.080 0.000 0.943 159 R CB -0.440 29.832 30.300 -0.047 0.000 0.846 159 R HN 0.013 nan 8.270 nan 0.000 0.431 160 K N -0.293 120.093 120.400 -0.025 0.000 2.103 160 K HA -0.219 4.052 4.320 -0.081 0.000 0.207 160 K C 1.863 178.458 176.600 -0.007 0.000 1.048 160 K CA 1.957 58.244 56.287 -0.000 0.000 0.930 160 K CB -0.141 32.359 32.500 0.000 0.000 0.716 160 K HN 0.160 nan 8.250 nan 0.000 0.444 161 E N 0.833 121.017 120.200 -0.026 0.000 2.107 161 E HA -0.090 4.211 4.350 -0.081 0.000 0.191 161 E C 1.769 178.355 176.600 -0.025 0.000 0.982 161 E CA 1.104 57.492 56.400 -0.021 0.000 0.809 161 E CB -0.075 29.610 29.700 -0.025 0.000 0.756 161 E HN 0.390 nan 8.360 nan 0.000 0.459 162 I N 0.138 120.668 120.570 -0.066 0.000 2.315 162 I HA -0.238 3.883 4.170 -0.081 0.000 0.248 162 I C 2.149 178.238 176.117 -0.047 0.000 1.117 162 I CA 0.709 61.949 61.300 -0.101 0.000 1.404 162 I CB -0.177 37.650 38.000 -0.289 0.000 1.071 162 I HN 0.145 nan 8.210 nan 0.000 0.419 163 L N 0.365 121.575 121.223 -0.023 0.000 2.083 163 L HA -0.210 4.081 4.340 -0.081 0.000 0.209 163 L C 2.537 179.449 176.870 0.069 0.000 1.083 163 L CA 1.468 56.327 54.840 0.032 0.000 0.752 163 L CB -0.573 41.516 42.059 0.049 0.000 0.899 163 L HN 0.206 nan 8.230 nan 0.000 0.433 164 K N -0.652 119.784 120.400 0.059 0.000 2.097 164 K HA -0.124 4.147 4.320 -0.081 0.000 0.206 164 K C 2.070 178.721 176.600 0.084 0.000 1.049 164 K CA 1.700 58.036 56.287 0.081 0.000 0.933 164 K CB -0.138 32.395 32.500 0.054 0.000 0.717 164 K HN 0.288 nan 8.250 nan 0.000 0.442 165 T N 0.856 115.442 114.554 0.054 0.000 2.770 165 T HA -0.077 4.225 4.350 -0.081 0.000 0.263 165 T C 2.007 176.743 174.700 0.059 0.000 1.039 165 T CA 0.932 63.062 62.100 0.049 0.000 1.142 165 T CB -0.106 68.780 68.868 0.029 0.000 0.868 165 T HN -0.076 nan 8.240 nan 0.000 0.435 166 V N 1.560 121.510 119.914 0.059 0.000 2.332 166 V HA -0.141 3.931 4.120 -0.081 0.000 0.248 166 V C 2.820 178.975 176.094 0.102 0.000 1.055 166 V CA 2.048 64.391 62.300 0.072 0.000 1.038 166 V CB -1.378 30.488 31.823 0.071 0.000 0.651 166 V HN 0.603 nan 8.190 nan 0.000 0.450 167 G N -0.122 108.763 108.800 0.141 0.000 2.480 167 G HA2 -0.262 3.649 3.960 -0.081 0.000 0.216 167 G HA3 -0.262 3.649 3.960 -0.081 0.000 0.216 167 G C 1.702 176.732 174.900 0.217 0.000 1.200 167 G CA 0.823 46.055 45.100 0.221 0.000 0.782 167 G HN 0.445 nan 8.290 nan 0.000 0.554 168 R N 0.228 120.836 120.500 0.179 0.000 2.152 168 R HA -0.025 4.266 4.340 -0.081 0.000 0.232 168 R C 2.480 178.819 176.300 0.065 0.000 1.117 168 R CA 1.385 57.571 56.100 0.144 0.000 0.981 168 R CB -0.172 30.206 30.300 0.129 0.000 0.870 168 R HN 0.397 nan 8.270 nan 0.000 0.451 169 K N 1.279 121.705 120.400 0.044 0.000 2.062 169 K HA -0.051 4.220 4.320 -0.081 0.000 0.205 169 K C 1.912 178.479 176.600 -0.054 0.000 1.051 169 K CA 0.971 57.261 56.287 0.005 0.000 0.941 169 K CB 0.010 32.520 32.500 0.017 0.000 0.719 169 K HN 0.039 nan 8.250 nan 0.000 0.440 170 I N 0.645 121.161 120.570 -0.090 0.000 2.208 170 I HA -0.264 3.858 4.170 -0.081 0.000 0.245 170 I C 1.056 176.883 176.117 -0.482 0.000 1.097 170 I CA 1.436 62.570 61.300 -0.277 0.000 1.363 170 I CB -0.256 37.535 38.000 -0.348 0.000 1.051 170 I HN 0.305 nan 8.210 nan 0.000 0.413 171 H N 0.248 119.155 119.070 -0.273 0.000 2.537 171 H HA 0.148 4.656 4.556 -0.081 0.000 0.295 171 H C 0.518 175.738 175.328 -0.179 0.000 1.054 171 H CA -0.468 55.369 56.048 -0.352 0.000 1.156 171 H CB -0.180 29.073 29.762 -0.848 0.000 1.468 171 H HN 0.299 nan 8.280 nan 0.000 0.551 172 R N 0.521 120.986 120.500 -0.058 0.000 2.738 172 R HA 0.119 4.410 4.340 -0.081 0.000 0.268 172 R C -0.480 175.797 176.300 -0.039 0.000 1.062 172 R CA -0.238 55.846 56.100 -0.026 0.000 1.158 172 R CB 0.879 31.163 30.300 -0.026 0.000 1.046 172 R HN 0.251 nan 8.270 nan 0.000 0.493 173 E N 0.725 120.914 120.200 -0.019 0.000 2.349 173 E HA 0.139 4.440 4.350 -0.081 0.000 0.265 173 E C -0.377 176.201 176.600 -0.038 0.000 1.064 173 E CA -0.803 55.584 56.400 -0.023 0.000 0.886 173 E CB 1.208 30.905 29.700 -0.005 0.000 1.036 173 E HN 0.468 nan 8.360 nan 0.000 0.413 174 C N 1.416 120.688 119.300 -0.047 0.000 2.689 174 C HA 0.120 4.531 4.460 -0.081 0.000 0.409 174 C C 1.633 176.595 174.990 -0.048 0.000 1.293 174 C CA 0.152 59.134 59.018 -0.060 0.000 2.136 174 C CB -0.165 27.533 27.740 -0.070 0.000 2.719 174 C HN 0.889 nan 8.230 nan 0.000 0.644 175 T N -2.091 112.431 114.554 -0.054 0.000 3.130 175 T HA 0.140 4.441 4.350 -0.081 0.000 0.288 175 T C 0.198 174.872 174.700 -0.043 0.000 0.936 175 T CA -0.051 62.026 62.100 -0.039 0.000 0.897 175 T CB 0.054 68.904 68.868 -0.029 0.000 1.178 175 T HN 0.531 nan 8.240 nan 0.000 0.543 176 S N 0.993 116.652 115.700 -0.067 0.000 2.525 176 S HA 0.578 4.999 4.470 -0.081 0.000 0.290 176 S C 0.393 174.954 174.600 -0.064 0.000 1.152 176 S CA -0.582 57.578 58.200 -0.068 0.000 1.072 176 S CB 1.353 64.485 63.200 -0.112 0.000 1.027 176 S HN 0.144 nan 8.310 nan 0.000 0.500 177 K N 2.632 123.009 120.400 -0.038 0.000 2.520 177 K HA 0.298 4.569 4.320 -0.081 0.000 0.205 177 K C -0.873 175.712 176.600 -0.025 0.000 1.035 177 K CA -0.012 56.258 56.287 -0.029 0.000 1.188 177 K CB -0.430 32.064 32.500 -0.010 0.000 0.894 177 K HN 0.501 nan 8.250 nan 0.000 0.497 178 D N 0.883 121.251 120.400 -0.052 0.000 2.342 178 D HA 0.235 4.826 4.640 -0.081 0.000 0.243 178 D C -0.573 175.631 176.300 -0.159 0.000 1.019 178 D CA -0.258 53.719 54.000 -0.039 0.000 0.864 178 D CB 1.467 42.294 40.800 0.044 0.000 1.315 178 D HN 0.186 nan 8.370 nan 0.000 0.468 179 Q N 1.333 121.073 119.800 -0.100 0.000 2.337 179 Q HA 0.686 4.978 4.340 -0.081 0.000 0.270 179 Q C -0.895 175.084 176.000 -0.034 0.000 1.043 179 Q CA -1.033 54.662 55.803 -0.180 0.000 0.794 179 Q CB 2.664 31.345 28.738 -0.095 0.000 1.281 179 Q HN 0.630 nan 8.270 nan 0.000 0.446 180 W N -0.186 121.082 121.300 -0.053 0.000 3.059 180 W HA 0.689 5.303 4.660 -0.077 0.000 0.329 180 W C -2.166 174.295 176.519 -0.096 0.000 1.246 180 W CA -0.966 56.335 57.345 -0.074 0.000 1.190 180 W CB 0.533 29.954 29.460 -0.065 0.000 1.423 180 W HN 0.385 nan 8.180 nan 0.000 0.571 181 V N 2.049 122.130 119.914 0.277 0.000 2.841 181 V HA 0.719 4.790 4.120 -0.081 0.000 0.310 181 V C -0.350 175.824 176.094 0.133 0.000 1.090 181 V CA -1.030 61.357 62.300 0.146 0.000 0.930 181 V CB 2.052 33.816 31.823 -0.099 0.000 1.014 181 V HN 0.673 nan 8.190 nan 0.000 0.425 182 R N 1.900 122.480 120.500 0.133 0.000 2.710 182 R HA 0.900 5.191 4.340 -0.081 0.000 0.270 182 R C -2.234 174.069 176.300 0.005 0.000 1.021 182 R CA -0.862 55.247 56.100 0.015 0.000 0.889 182 R CB 2.223 32.504 30.300 -0.032 0.000 1.243 182 R HN 0.325 nan 8.270 nan 0.000 0.464 183 V N 1.281 121.166 119.914 -0.049 0.000 2.444 183 V HA 0.422 4.493 4.120 -0.081 0.000 0.294 183 V C -0.456 175.637 176.094 -0.002 0.000 1.022 183 V CA -0.573 61.731 62.300 0.007 0.000 0.850 183 V CB 1.942 33.741 31.823 -0.040 0.000 0.992 183 V HN 0.857 nan 8.190 nan 0.000 0.426 184 T N 4.066 118.646 114.554 0.043 0.000 2.824 184 T HA 0.701 5.002 4.350 -0.081 0.000 0.280 184 T C 0.105 174.837 174.700 0.052 0.000 0.995 184 T CA -0.278 61.828 62.100 0.009 0.000 1.009 184 T CB 1.676 70.527 68.868 -0.028 0.000 0.955 184 T HN 0.893 nan 8.240 nan 0.000 0.452 185 A N 2.753 125.572 122.820 -0.002 0.000 2.290 185 A HA 0.671 4.942 4.320 -0.081 0.000 0.310 185 A C 0.538 178.010 177.584 -0.187 0.000 1.202 185 A CA -0.598 51.361 52.037 -0.130 0.000 0.837 185 A CB 0.160 19.134 19.000 -0.043 0.000 1.139 185 A HN 0.941 nan 8.150 nan 0.000 0.509 186 L N 2.110 123.160 121.223 -0.289 0.000 2.858 186 L HA 0.463 4.754 4.340 -0.081 0.000 0.251 186 L C 0.883 177.707 176.870 -0.076 0.000 1.149 186 L CA 0.489 55.261 54.840 -0.113 0.000 0.955 186 L CB 0.478 42.480 42.059 -0.095 0.000 1.289 186 L HN 0.903 nan 8.230 nan 0.000 0.542 187 G N -1.911 106.737 108.800 -0.253 0.000 2.361 187 G HA2 0.396 4.307 3.960 -0.081 0.000 0.299 187 G HA3 0.396 4.307 3.960 -0.081 0.000 0.299 187 G C 0.073 174.809 174.900 -0.274 0.000 1.544 187 G CA 0.026 45.022 45.100 -0.174 0.000 0.860 187 G HN 0.037 nan 8.290 nan 0.000 0.610 188 G N -1.731 107.005 108.800 -0.107 0.000 2.134 188 G HA2 0.011 3.922 3.960 -0.081 0.000 0.209 188 G HA3 0.011 3.922 3.960 -0.081 0.000 0.209 188 G C 0.258 175.241 174.900 0.138 0.000 0.993 188 G CA 0.456 45.564 45.100 0.014 0.000 0.669 188 G HN 1.556 nan 8.290 nan 0.000 0.519 189 C N 0.587 119.932 119.300 0.074 0.000 2.345 189 C HA 0.687 5.098 4.460 -0.081 0.000 0.323 189 C C 1.188 176.220 174.990 0.070 0.000 1.276 189 C CA -0.306 58.785 59.018 0.122 0.000 1.543 189 C CB 0.960 28.772 27.740 0.119 0.000 2.211 189 C HN 0.621 nan 8.230 nan 0.000 0.493 190 K N 1.043 121.485 120.400 0.070 0.000 3.130 190 K HA -0.223 4.048 4.320 -0.081 0.000 0.282 190 K C 0.129 176.734 176.600 0.009 0.000 1.145 190 K CA 1.637 57.945 56.287 0.036 0.000 0.831 190 K CB -1.203 31.318 32.500 0.035 0.000 1.226 190 K HN 0.986 nan 8.250 nan 0.000 0.478 191 E N -1.706 118.492 120.200 -0.003 0.000 2.407 191 E HA 0.483 4.784 4.350 -0.081 0.000 0.279 191 E C -1.008 175.531 176.600 -0.102 0.000 1.012 191 E CA -1.216 55.159 56.400 -0.041 0.000 0.800 191 E CB 1.693 31.375 29.700 -0.031 0.000 1.276 191 E HN -0.083 nan 8.360 nan 0.000 0.452 192 V N 0.723 120.547 119.914 -0.150 0.000 2.439 192 V HA 0.731 4.802 4.120 -0.081 0.000 0.282 192 V C 0.434 176.417 176.094 -0.186 0.000 1.039 192 V CA 0.887 63.012 62.300 -0.291 0.000 0.913 192 V CB 0.639 32.336 31.823 -0.209 0.000 0.983 192 V HN 1.001 nan 8.190 nan 0.000 0.460 193 G N 4.635 113.307 108.800 -0.214 0.000 2.592 193 G HA2 0.169 4.080 3.960 -0.081 0.000 0.685 193 G HA3 0.169 4.080 3.960 -0.081 0.000 0.685 193 G C -0.137 174.688 174.900 -0.125 0.000 1.278 193 G CA -0.332 44.688 45.100 -0.133 0.000 0.822 193 G HN 1.561 nan 8.290 nan 0.000 0.652 194 R N -0.760 119.664 120.500 -0.128 0.000 3.405 194 R HA -0.151 4.140 4.340 -0.081 0.000 0.258 194 R C 0.403 176.625 176.300 -0.129 0.000 1.030 194 R CA 1.138 57.166 56.100 -0.119 0.000 0.691 194 R CB -2.617 27.620 30.300 -0.105 0.000 1.093 194 R HN 1.376 nan 8.270 nan 0.000 0.448 195 S N 0.035 115.656 115.700 -0.132 0.000 2.558 195 S HA 0.210 4.631 4.470 -0.081 0.000 0.293 195 S C 0.309 174.870 174.600 -0.065 0.000 1.292 195 S CA 0.462 58.638 58.200 -0.039 0.000 1.063 195 S CB 1.227 64.452 63.200 0.042 0.000 0.831 195 S HN 0.593 nan 8.310 nan 0.000 0.499 196 C N 5.306 124.473 119.300 -0.222 0.000 3.158 196 C HA 0.522 4.933 4.460 -0.081 0.000 0.428 196 C C -1.867 172.847 174.990 -0.461 0.000 0.985 196 C CA -0.748 58.164 59.018 -0.178 0.000 1.240 196 C CB -0.856 26.794 27.740 -0.150 0.000 1.615 196 C HN 0.798 nan 8.230 nan 0.000 0.570 197 F N 4.649 124.609 119.950 0.016 0.000 2.576 197 F HA 0.773 5.255 4.527 -0.074 0.000 0.313 197 F C -0.362 175.407 175.800 -0.051 0.000 1.078 197 F CA -0.853 57.165 58.000 0.031 0.000 0.921 197 F CB 1.802 40.898 39.000 0.160 0.000 1.232 197 F HN 0.460 nan 8.300 nan 0.000 0.459 198 L N 3.847 125.151 121.223 0.136 0.000 2.325 198 L HA 0.653 4.944 4.340 -0.081 0.000 0.281 198 L C -1.469 175.425 176.870 0.040 0.000 1.004 198 L CA -0.693 54.165 54.840 0.030 0.000 0.823 198 L CB 1.304 43.365 42.059 0.004 0.000 1.236 198 L HN 0.562 nan 8.230 nan 0.000 0.415 199 L N 5.313 126.501 121.223 -0.059 0.000 2.282 199 L HA 0.835 5.126 4.340 -0.081 0.000 0.288 199 L C -0.409 176.424 176.870 -0.062 0.000 1.033 199 L CA 0.342 55.139 54.840 -0.071 0.000 0.807 199 L CB 1.470 43.362 42.059 -0.277 0.000 1.209 199 L HN 0.768 nan 8.230 nan 0.000 0.423 200 S N 2.361 118.071 115.700 0.016 0.000 2.564 200 S HA 0.944 5.365 4.470 -0.081 0.000 0.274 200 S C -0.407 174.249 174.600 0.093 0.000 1.124 200 S CA 0.041 58.279 58.200 0.064 0.000 0.869 200 S CB 1.761 65.048 63.200 0.145 0.000 1.105 200 S HN 1.000 nan 8.310 nan 0.000 0.472 201 T N -1.740 112.753 114.554 -0.102 0.000 2.742 201 T HA 0.704 5.005 4.350 -0.081 0.000 0.282 201 T C -2.547 171.659 174.700 -0.824 0.000 1.025 201 T CA -1.801 59.997 62.100 -0.503 0.000 1.020 201 T CB 0.906 69.553 68.868 -0.367 0.000 1.317 201 T HN 0.297 nan 8.240 nan 0.000 0.538 202 P HA 0.076 nan 4.420 nan 0.000 0.223 202 P C 0.987 178.101 177.300 -0.310 0.000 1.151 202 P CA 0.843 63.495 63.100 -0.746 0.000 0.787 202 P CB 0.149 31.420 31.700 -0.715 0.000 0.788 203 E N -1.406 118.624 120.200 -0.283 0.000 2.431 203 E HA 0.185 4.486 4.350 -0.081 0.000 0.200 203 E C 0.204 176.734 176.600 -0.116 0.000 0.995 203 E CA 0.496 56.800 56.400 -0.162 0.000 0.915 203 E CB 0.441 30.049 29.700 -0.154 0.000 0.930 203 E HN 0.126 nan 8.360 nan 0.000 0.496 204 S N 0.217 115.842 115.700 -0.125 0.000 2.541 204 S HA 0.595 5.017 4.470 -0.081 0.000 0.271 204 S C -0.710 173.857 174.600 -0.054 0.000 1.133 204 S CA -0.825 57.327 58.200 -0.079 0.000 0.876 204 S CB 2.375 65.522 63.200 -0.089 0.000 1.105 204 S HN -0.042 nan 8.310 nan 0.000 0.470 205 R N 1.420 121.903 120.500 -0.028 0.000 2.514 205 R HA 0.588 4.879 4.340 -0.081 0.000 0.296 205 R C -1.424 174.858 176.300 -0.029 0.000 1.012 205 R CA -0.516 55.571 56.100 -0.022 0.000 0.897 205 R CB 1.178 31.478 30.300 -0.001 0.000 1.184 205 R HN 0.393 nan 8.270 nan 0.000 0.440 206 I N 3.805 124.333 120.570 -0.069 0.000 2.465 206 I HA 0.341 4.463 4.170 -0.081 0.000 0.291 206 I C -0.835 175.216 176.117 -0.111 0.000 1.014 206 I CA -1.033 60.219 61.300 -0.080 0.000 1.093 206 I CB 1.750 39.654 38.000 -0.161 0.000 1.267 206 I HN 0.434 nan 8.210 nan 0.000 0.431 207 L N 7.100 128.272 121.223 -0.085 0.000 2.280 207 L HA 0.512 4.804 4.340 -0.081 0.000 0.287 207 L C -0.516 176.318 176.870 -0.059 0.000 1.023 207 L CA -0.185 54.600 54.840 -0.091 0.000 0.819 207 L CB 0.937 42.911 42.059 -0.141 0.000 1.212 207 L HN 0.322 nan 8.230 nan 0.000 0.420 208 I N 5.203 125.726 120.570 -0.077 0.000 2.312 208 I HA 0.389 4.510 4.170 -0.081 0.000 0.290 208 I C -0.500 175.690 176.117 0.121 0.000 1.008 208 I CA -0.236 61.042 61.300 -0.036 0.000 1.226 208 I CB 0.692 38.482 38.000 -0.351 0.000 1.371 208 I HN 0.573 nan 8.210 nan 0.000 0.468 209 D N 3.482 123.960 120.400 0.130 0.000 10.873 209 D HA -0.260 4.332 4.640 -0.081 0.000 0.355 209 D C -0.877 175.460 176.300 0.061 0.000 3.125 209 D CA 0.227 54.315 54.000 0.147 0.000 2.637 209 D CB -0.250 40.716 40.800 0.276 0.000 1.188 209 D HN 0.704 nan 8.370 nan 0.000 0.939 210 C N 2.517 121.836 119.300 0.032 0.000 3.354 210 C HA 0.609 5.020 4.460 -0.081 0.000 0.314 210 C C 0.587 175.569 174.990 -0.013 0.000 1.019 210 C CA 0.407 59.419 59.018 -0.010 0.000 1.293 210 C CB -0.302 27.418 27.740 -0.033 0.000 1.747 210 C HN 0.671 nan 8.230 nan 0.000 0.580 211 G N 2.282 111.055 108.800 -0.044 0.000 2.502 211 G HA2 0.614 4.525 3.960 -0.081 0.000 0.305 211 G HA3 0.614 4.525 3.960 -0.081 0.000 0.305 211 G C 0.035 174.895 174.900 -0.066 0.000 1.190 211 G CA 0.060 45.117 45.100 -0.071 0.000 0.933 211 G HN 1.413 nan 8.290 nan 0.000 0.503 212 V N -0.920 118.939 119.914 -0.092 0.000 2.904 212 V HA 0.454 4.525 4.120 -0.081 0.000 0.305 212 V C 0.449 176.495 176.094 -0.080 0.000 1.067 212 V CA -1.406 60.841 62.300 -0.088 0.000 1.044 212 V CB 1.326 33.034 31.823 -0.192 0.000 1.050 212 V HN 0.592 nan 8.190 nan 0.000 0.475 213 N N 1.212 119.881 118.700 -0.052 0.000 2.482 213 N HA 0.391 5.082 4.740 -0.081 0.000 0.260 213 N C -0.860 174.630 175.510 -0.034 0.000 1.236 213 N CA -0.104 52.916 53.050 -0.050 0.000 0.938 213 N CB 1.213 39.675 38.487 -0.041 0.000 1.128 213 N HN 0.695 nan 8.380 nan 0.000 0.448 214 V N 1.591 121.487 119.914 -0.031 0.000 2.444 214 V HA 0.874 4.945 4.120 -0.081 0.000 0.294 214 V C 0.731 176.818 176.094 -0.012 0.000 1.022 214 V CA 0.200 62.496 62.300 -0.006 0.000 0.850 214 V CB 0.506 32.332 31.823 0.005 0.000 0.992 214 V HN 0.962 nan 8.190 nan 0.000 0.426 215 G N 3.380 112.174 108.800 -0.009 0.000 2.332 215 G HA2 0.092 4.003 3.960 -0.081 0.000 0.265 215 G HA3 0.092 4.003 3.960 -0.081 0.000 0.265 215 G C 0.572 175.455 174.900 -0.028 0.000 1.329 215 G CA 0.204 45.291 45.100 -0.022 0.000 0.949 215 G HN 0.421 nan 8.290 nan 0.000 0.476 216 S N -0.338 115.340 115.700 -0.038 0.000 2.353 216 S HA 0.015 4.436 4.470 -0.081 0.000 0.222 216 S C 0.735 175.315 174.600 -0.033 0.000 1.035 216 S CA 1.841 60.014 58.200 -0.044 0.000 1.025 216 S CB -0.162 63.008 63.200 -0.050 0.000 0.902 216 S HN 0.612 nan 8.310 nan 0.000 0.440 217 D N 0.578 120.962 120.400 -0.027 0.000 2.349 217 D HA 0.143 4.734 4.640 -0.081 0.000 0.232 217 D C 0.485 176.778 176.300 -0.012 0.000 1.071 217 D CA -0.156 53.832 54.000 -0.021 0.000 0.832 217 D CB 1.031 41.816 40.800 -0.024 0.000 1.086 217 D HN 0.113 nan 8.370 nan 0.000 0.504 218 E N 2.782 122.983 120.200 0.001 0.000 2.158 218 E HA -0.086 4.215 4.350 -0.081 0.000 0.191 218 E C 1.102 177.723 176.600 0.035 0.000 0.982 218 E CA 0.587 57.004 56.400 0.029 0.000 0.823 218 E CB 0.061 29.792 29.700 0.051 0.000 0.766 218 E HN 0.622 nan 8.360 nan 0.000 0.468 219 N N 0.719 119.427 118.700 0.013 0.000 2.289 219 N HA -0.080 4.611 4.740 -0.081 0.000 0.184 219 N C 0.896 176.407 175.510 0.002 0.000 1.016 219 N CA 0.058 53.115 53.050 0.011 0.000 0.872 219 N CB -0.125 38.358 38.487 -0.006 0.000 0.973 219 N HN 0.073 nan 8.380 nan 0.000 0.433 220 M N 2.334 121.922 119.600 -0.020 0.000 2.338 220 M HA -0.053 4.378 4.480 -0.081 0.000 0.360 220 M C 0.217 176.480 176.300 -0.061 0.000 1.547 220 M CA 0.543 55.810 55.300 -0.054 0.000 1.001 220 M CB 0.217 32.778 32.600 -0.066 0.000 2.008 220 M HN 0.212 nan 8.290 nan 0.000 0.464 221 T N 3.128 117.633 114.554 -0.082 0.000 2.948 221 T HA 0.735 5.036 4.350 -0.081 0.000 0.285 221 T C -2.686 171.917 174.700 -0.162 0.000 1.019 221 T CA -1.940 60.122 62.100 -0.064 0.000 1.013 221 T CB 1.240 70.117 68.868 0.015 0.000 1.117 221 T HN 0.324 nan 8.240 nan 0.000 0.533 222 P HA 0.152 nan 4.420 nan 0.000 0.271 222 P C -0.771 176.430 177.300 -0.165 0.000 1.233 222 P CA -0.341 62.664 63.100 -0.157 0.000 0.789 222 P CB -0.025 31.627 31.700 -0.080 0.000 0.951 223 Y N 0.651 120.932 120.300 -0.032 0.000 2.532 223 Y HA 0.087 4.633 4.550 -0.007 0.000 0.337 223 Y C 1.385 177.199 175.900 -0.143 0.000 1.274 223 Y CA 0.310 58.357 58.100 -0.088 0.000 1.817 223 Y CB -1.043 37.284 38.460 -0.221 0.000 1.769 223 Y HN 0.184 nan 8.280 nan 0.000 0.447 224 L N 0.977 122.268 121.223 0.113 0.000 2.554 224 L HA -0.120 4.171 4.340 -0.081 0.000 0.226 224 L C 1.050 178.042 176.870 0.203 0.000 1.137 224 L CA 0.400 55.350 54.840 0.184 0.000 0.863 224 L CB -0.298 41.944 42.059 0.305 0.000 0.985 224 L HN 0.677 nan 8.230 nan 0.000 0.451 225 Y N -1.125 119.144 120.300 -0.052 0.000 2.524 225 Y HA 0.428 4.914 4.550 -0.107 0.000 0.266 225 Y C 0.425 176.114 175.900 -0.353 0.000 1.180 225 Y CA -1.352 56.447 58.100 -0.502 0.000 1.244 225 Y CB -1.170 37.016 38.460 -0.457 0.000 1.125 225 Y HN -0.083 nan 8.280 nan 0.000 0.524 226 V N -2.777 116.874 119.914 -0.438 0.000 2.837 226 V HA 0.441 4.512 4.120 -0.081 0.000 0.310 226 V C -1.926 174.112 176.094 -0.093 0.000 1.059 226 V CA -2.590 59.515 62.300 -0.325 0.000 1.004 226 V CB 1.509 33.122 31.823 -0.350 0.000 1.045 226 V HN -0.169 nan 8.190 nan 0.000 0.465 227 P HA -0.092 nan 4.420 nan 0.000 0.220 227 P C 1.081 178.393 177.300 0.021 0.000 1.144 227 P CA 1.316 64.416 63.100 0.001 0.000 0.800 227 P CB 0.182 31.869 31.700 -0.022 0.000 0.772 228 E N -1.608 118.586 120.200 -0.010 0.000 2.347 228 E HA -0.042 4.259 4.350 -0.081 0.000 0.196 228 E C 1.671 178.284 176.600 0.021 0.000 1.008 228 E CA 0.604 57.002 56.400 -0.002 0.000 0.852 228 E CB -0.439 29.242 29.700 -0.032 0.000 0.783 228 E HN 0.117 nan 8.360 nan 0.000 0.505 229 V N -0.627 119.324 119.914 0.062 0.000 3.151 229 V HA 0.148 4.219 4.120 -0.081 0.000 0.241 229 V C -0.164 175.999 176.094 0.116 0.000 1.173 229 V CA 0.111 62.458 62.300 0.078 0.000 1.154 229 V CB 0.263 32.144 31.823 0.097 0.000 0.898 229 V HN 0.071 nan 8.190 nan 0.000 0.473 230 F N 3.239 123.168 119.950 -0.034 0.000 2.404 230 F HA 0.501 4.984 4.527 -0.072 0.000 0.345 230 F C -2.045 173.749 175.800 -0.010 0.000 1.110 230 F CA -3.133 54.856 58.000 -0.017 0.000 1.130 230 F CB 0.806 39.795 39.000 -0.019 0.000 1.129 230 F HN 0.037 nan 8.300 nan 0.000 0.500 231 P HA 0.222 nan 4.420 nan 0.000 0.290 231 P C 0.623 177.829 177.300 -0.157 0.000 1.276 231 P CA -0.350 62.703 63.100 -0.079 0.000 0.808 231 P CB 1.382 33.071 31.700 -0.018 0.000 0.966 232 L N 1.969 122.993 121.223 -0.333 0.000 2.189 232 L HA -0.255 4.036 4.340 -0.081 0.000 0.214 232 L C 2.167 179.025 176.870 -0.020 0.000 1.097 232 L CA 1.834 56.548 54.840 -0.209 0.000 0.764 232 L CB -1.040 40.858 42.059 -0.269 0.000 0.900 232 L HN 0.466 nan 8.230 nan 0.000 0.436 233 N N 0.796 119.474 118.700 -0.036 0.000 2.364 233 N HA -0.288 4.403 4.740 -0.081 0.000 0.183 233 N C 1.645 177.166 175.510 0.019 0.000 1.022 233 N CA 1.538 54.587 53.050 -0.002 0.000 0.883 233 N CB -0.678 37.796 38.487 -0.021 0.000 0.965 233 N HN 0.632 nan 8.380 nan 0.000 0.438 234 Q N -0.313 119.492 119.800 0.009 0.000 2.515 234 Q HA 0.007 4.298 4.340 -0.081 0.000 0.212 234 Q C -0.195 175.823 176.000 0.031 0.000 0.970 234 Q CA 0.322 56.135 55.803 0.017 0.000 0.941 234 Q CB 0.007 28.752 28.738 0.012 0.000 0.998 234 Q HN 0.271 nan 8.270 nan 0.000 0.518 235 I N 2.661 123.269 120.570 0.063 0.000 2.312 235 I HA 0.081 4.202 4.170 -0.081 0.000 0.291 235 I C -0.088 176.135 176.117 0.176 0.000 1.031 235 I CA -0.256 61.092 61.300 0.080 0.000 1.293 235 I CB 1.190 39.181 38.000 -0.014 0.000 1.403 235 I HN 0.069 nan 8.210 nan 0.000 0.484 236 D N 4.759 125.224 120.400 0.109 0.000 2.144 236 D HA 0.091 4.682 4.640 -0.081 0.000 0.200 236 D C 0.754 177.182 176.300 0.212 0.000 0.978 236 D CA 1.246 55.320 54.000 0.122 0.000 0.833 236 D CB 0.382 41.220 40.800 0.064 0.000 0.961 236 D HN 0.703 nan 8.370 nan 0.000 0.470 237 A N -0.951 122.001 122.820 0.220 0.000 2.608 237 A HA 0.581 4.852 4.320 -0.081 0.000 0.292 237 A C -1.648 176.037 177.584 0.169 0.000 1.066 237 A CA -0.673 51.544 52.037 0.300 0.000 0.676 237 A CB 1.315 20.578 19.000 0.438 0.000 1.277 237 A HN -0.113 nan 8.150 nan 0.000 0.413 238 V N 1.365 121.386 119.914 0.178 0.000 2.448 238 V HA 0.517 4.588 4.120 -0.081 0.000 0.295 238 V C -0.907 175.319 176.094 0.219 0.000 1.025 238 V CA -0.266 62.076 62.300 0.070 0.000 0.859 238 V CB 1.369 33.145 31.823 -0.079 0.000 0.988 238 V HN 0.664 nan 8.190 nan 0.000 0.431 239 I N 4.874 125.576 120.570 0.220 0.000 2.377 239 I HA 0.431 4.552 4.170 -0.081 0.000 0.293 239 I C -0.156 176.097 176.117 0.227 0.000 0.987 239 I CA -0.207 61.285 61.300 0.319 0.000 1.185 239 I CB 1.957 40.190 38.000 0.388 0.000 1.341 239 I HN 0.291 nan 8.210 nan 0.000 0.455 240 V N 5.594 125.633 119.914 0.209 0.000 2.347 240 V HA 0.213 4.284 4.120 -0.081 0.000 0.280 240 V C 1.095 177.218 176.094 0.048 0.000 1.021 240 V CA -0.233 62.130 62.300 0.106 0.000 0.847 240 V CB 1.159 33.011 31.823 0.049 0.000 0.990 240 V HN 0.969 nan 8.190 nan 0.000 0.444 241 T N 0.675 115.275 114.554 0.077 0.000 2.896 241 T HA 0.017 4.318 4.350 -0.081 0.000 0.263 241 T C 0.601 175.318 174.700 0.029 0.000 1.050 241 T CA 1.235 63.377 62.100 0.069 0.000 1.140 241 T CB -0.083 68.903 68.868 0.198 0.000 0.877 241 T HN 0.870 nan 8.240 nan 0.000 0.457 242 H N -2.076 116.895 119.070 -0.165 0.000 2.932 242 H HA 0.647 5.154 4.556 -0.082 0.000 0.307 242 H C 0.474 175.705 175.328 -0.161 0.000 1.391 242 H CA -0.461 55.455 56.048 -0.221 0.000 1.130 242 H CB 1.077 30.686 29.762 -0.256 0.000 1.836 242 H HN 0.041 nan 8.280 nan 0.000 0.522 243 A N -0.070 122.625 122.820 -0.209 0.000 2.206 243 A HA 0.025 4.296 4.320 -0.081 0.000 0.211 243 A C 0.399 177.912 177.584 -0.118 0.000 1.158 243 A CA 0.037 51.971 52.037 -0.172 0.000 0.761 243 A CB -1.298 17.618 19.000 -0.140 0.000 0.801 243 A HN 0.654 nan 8.150 nan 0.000 0.473 244 H N -0.707 118.245 119.070 -0.196 0.000 3.001 244 H HA 0.112 4.619 4.556 -0.082 0.000 0.334 244 H C 1.173 176.468 175.328 -0.055 0.000 1.034 244 H CA -0.217 55.779 56.048 -0.086 0.000 1.420 244 H CB 0.670 30.453 29.762 0.034 0.000 1.405 244 H HN 0.232 nan 8.280 nan 0.000 0.593 245 L N 2.001 123.276 121.223 0.088 0.000 2.081 245 L HA -0.242 4.049 4.340 -0.081 0.000 0.212 245 L C 2.092 178.935 176.870 -0.044 0.000 1.080 245 L CA 1.520 56.340 54.840 -0.034 0.000 0.754 245 L CB -0.281 41.702 42.059 -0.128 0.000 0.893 245 L HN 0.818 nan 8.230 nan 0.000 0.433 246 D N -2.064 118.340 120.400 0.007 0.000 2.371 246 D HA -0.184 4.407 4.640 -0.081 0.000 0.234 246 D C 1.258 177.420 176.300 -0.231 0.000 1.049 246 D CA 0.978 54.932 54.000 -0.077 0.000 0.907 246 D CB -0.127 40.646 40.800 -0.045 0.000 0.891 246 D HN 0.557 nan 8.370 nan 0.000 0.531 247 H N -0.828 118.224 119.070 -0.029 0.000 3.400 247 H HA 0.070 4.579 4.556 -0.079 0.000 0.251 247 H C 1.082 176.382 175.328 -0.046 0.000 1.040 247 H CA 0.472 56.497 56.048 -0.039 0.000 1.175 247 H CB 0.819 30.474 29.762 -0.179 0.000 1.487 247 H HN 0.243 nan 8.280 nan 0.000 0.505 248 Q N -0.108 119.719 119.800 0.046 0.000 2.245 248 Q HA 0.217 4.508 4.340 -0.081 0.000 0.250 248 Q C 2.017 178.026 176.000 0.015 0.000 0.830 248 Q CA 0.711 56.527 55.803 0.021 0.000 0.950 248 Q CB -0.322 28.416 28.738 -0.001 0.000 1.124 248 Q HN 0.132 nan 8.270 nan 0.000 0.502 249 G N 1.342 110.137 108.800 -0.009 0.000 2.462 249 G HA2 -0.145 3.766 3.960 -0.081 0.000 0.220 249 G HA3 -0.145 3.766 3.960 -0.081 0.000 0.220 249 G C 1.079 176.064 174.900 0.141 0.000 1.121 249 G CA 0.852 45.947 45.100 -0.008 0.000 0.758 249 G HN 0.352 nan 8.290 nan 0.000 0.559 250 L N 0.540 121.820 121.223 0.094 0.000 2.728 250 L HA 0.196 4.487 4.340 -0.081 0.000 0.238 250 L C 2.186 179.070 176.870 0.024 0.000 1.143 250 L CA -0.378 54.546 54.840 0.140 0.000 0.937 250 L CB 0.777 42.898 42.059 0.104 0.000 1.225 250 L HN -0.006 nan 8.230 nan 0.000 0.507 251 V N 1.091 121.002 119.914 -0.004 0.000 2.392 251 V HA -0.171 3.901 4.120 -0.081 0.000 0.249 251 V C -0.375 175.715 176.094 -0.006 0.000 1.059 251 V CA 1.954 64.248 62.300 -0.010 0.000 1.051 251 V CB -1.129 30.718 31.823 0.040 0.000 0.658 251 V HN 0.369 nan 8.190 nan 0.000 0.455 252 P HA -0.087 nan 4.420 nan 0.000 0.223 252 P C 1.790 178.917 177.300 -0.289 0.000 1.151 252 P CA 0.764 63.647 63.100 -0.362 0.000 0.787 252 P CB -0.000 31.000 31.700 -1.167 0.000 0.788 253 L N -0.829 120.262 121.223 -0.220 0.000 2.141 253 L HA -0.106 4.185 4.340 -0.081 0.000 0.209 253 L C 2.040 178.744 176.870 -0.275 0.000 1.094 253 L CA 1.602 56.321 54.840 -0.201 0.000 0.763 253 L CB -1.289 40.726 42.059 -0.074 0.000 0.908 253 L HN -0.112 nan 8.230 nan 0.000 0.437 254 L N -1.781 119.355 121.223 -0.145 0.000 2.043 254 L HA -0.269 4.022 4.340 -0.081 0.000 0.212 254 L C 2.407 179.169 176.870 -0.180 0.000 1.075 254 L CA 1.553 56.284 54.840 -0.182 0.000 0.752 254 L CB -0.727 41.101 42.059 -0.385 0.000 0.891 254 L HN 0.194 nan 8.230 nan 0.000 0.432 255 F N 0.109 120.026 119.950 -0.056 0.000 2.186 255 F HA -0.183 4.297 4.527 -0.079 0.000 0.299 255 F C 2.639 178.399 175.800 -0.067 0.000 1.090 255 F CA 1.367 59.333 58.000 -0.057 0.000 1.307 255 F CB -0.404 38.521 39.000 -0.126 0.000 1.019 255 F HN -0.036 nan 8.300 nan 0.000 0.489 256 K N -0.458 119.955 120.400 0.021 0.000 2.103 256 K HA -0.212 4.059 4.320 -0.081 0.000 0.207 256 K C 1.124 177.763 176.600 0.066 0.000 1.048 256 K CA 1.460 57.729 56.287 -0.030 0.000 0.930 256 K CB -0.262 32.127 32.500 -0.184 0.000 0.716 256 K HN 0.218 nan 8.250 nan 0.000 0.444 257 Y N -0.278 120.052 120.300 0.050 0.000 2.470 257 Y HA 0.245 4.747 4.550 -0.080 0.000 0.284 257 Y C 1.223 177.081 175.900 -0.071 0.000 1.188 257 Y CA 0.031 58.139 58.100 0.014 0.000 1.269 257 Y CB 0.458 38.928 38.460 0.017 0.000 1.094 257 Y HN 0.341 nan 8.280 nan 0.000 0.518 258 G N -1.055 107.798 108.800 0.090 0.000 2.144 258 G HA2 -0.305 3.606 3.960 -0.081 0.000 0.218 258 G HA3 -0.305 3.606 3.960 -0.081 0.000 0.218 258 G C -0.108 174.771 174.900 -0.036 0.000 0.988 258 G CA -0.353 44.760 45.100 0.021 0.000 0.659 258 G HN 0.292 nan 8.290 nan 0.000 0.522 259 Y N 1.189 121.335 120.300 -0.257 0.000 2.497 259 Y HA 0.499 5.002 4.550 -0.079 0.000 0.334 259 Y C 0.996 176.680 175.900 -0.359 0.000 1.199 259 Y CA 0.592 58.449 58.100 -0.404 0.000 1.425 259 Y CB 0.795 38.834 38.460 -0.702 0.000 1.291 259 Y HN 0.218 nan 8.280 nan 0.000 0.562 260 E N 2.797 122.476 120.200 -0.868 0.000 2.945 260 E HA 0.223 4.525 4.350 -0.081 0.000 0.196 260 E C 0.200 176.510 176.600 -0.483 0.000 0.965 260 E CA -0.119 55.972 56.400 -0.514 0.000 1.270 260 E CB 0.360 29.974 29.700 -0.144 0.000 1.045 260 E HN 0.891 nan 8.360 nan 0.000 0.474 261 G N 1.632 109.730 108.800 -1.171 0.000 2.583 261 G HA2 0.440 4.351 3.960 -0.081 0.000 0.280 261 G HA3 0.440 4.351 3.960 -0.081 0.000 0.280 261 G C -2.616 172.221 174.900 -0.106 0.000 1.376 261 G CA -1.075 43.731 45.100 -0.490 0.000 1.043 261 G HN -0.119 nan 8.290 nan 0.000 0.538 262 P HA 0.415 nan 4.420 nan 0.000 0.282 262 P C -0.932 176.401 177.300 0.056 0.000 1.259 262 P CA -0.463 62.632 63.100 -0.009 0.000 0.826 262 P CB 2.037 33.529 31.700 -0.348 0.000 1.064 263 V N 2.860 122.774 119.914 -0.001 0.000 2.409 263 V HA 0.290 4.361 4.120 -0.081 0.000 0.291 263 V C -0.628 175.412 176.094 -0.089 0.000 1.020 263 V CA -0.426 61.910 62.300 0.060 0.000 0.848 263 V CB 0.525 32.459 31.823 0.185 0.000 0.990 263 V HN 0.391 nan 8.190 nan 0.000 0.430 264 Y N 4.034 124.464 120.300 0.218 0.000 2.341 264 Y HA 0.712 5.212 4.550 -0.082 0.000 0.337 264 Y C 0.485 176.582 175.900 0.328 0.000 1.014 264 Y CA -0.542 57.709 58.100 0.253 0.000 1.111 264 Y CB 1.752 40.350 38.460 0.230 0.000 1.194 264 Y HN 0.921 nan 8.280 nan 0.000 0.462 265 C N -0.848 118.700 119.300 0.413 0.000 3.284 265 C HA 0.773 5.184 4.460 -0.081 0.000 0.348 265 C C 0.081 175.055 174.990 -0.028 0.000 1.448 265 C CA -0.926 58.143 59.018 0.086 0.000 1.223 265 C CB 1.025 28.744 27.740 -0.035 0.000 1.588 265 C HN 0.928 nan 8.230 nan 0.000 0.451 266 T N -1.468 112.876 114.554 -0.350 0.000 2.828 266 T HA 0.480 4.781 4.350 -0.081 0.000 0.290 266 T C -1.826 172.655 174.700 -0.365 0.000 1.019 266 T CA -0.565 61.312 62.100 -0.372 0.000 1.031 266 T CB 0.469 68.956 68.868 -0.636 0.000 1.001 266 T HN 0.613 nan 8.240 nan 0.000 0.531 267 P HA 0.010 nan 4.420 nan 0.000 0.215 267 P C -1.525 175.431 177.300 -0.573 0.000 1.153 267 P CA 1.160 64.064 63.100 -0.326 0.000 0.853 267 P CB -1.199 30.410 31.700 -0.152 0.000 0.788 268 P HA -0.078 nan 4.420 nan 0.000 0.217 268 P C 1.497 178.482 177.300 -0.524 0.000 1.151 268 P CA 1.729 64.216 63.100 -1.022 0.000 0.828 268 P CB -0.746 30.282 31.700 -1.120 0.000 0.788 269 T N -0.305 113.970 114.554 -0.465 0.000 2.699 269 T HA -0.204 4.097 4.350 -0.081 0.000 0.268 269 T C 1.924 176.501 174.700 -0.206 0.000 1.036 269 T CA 1.150 63.072 62.100 -0.297 0.000 1.147 269 T CB -0.501 68.201 68.868 -0.275 0.000 0.862 269 T HN 0.060 nan 8.240 nan 0.000 0.446 270 R N 0.981 121.364 120.500 -0.195 0.000 2.080 270 R HA -0.146 4.145 4.340 -0.081 0.000 0.236 270 R C 1.885 178.126 176.300 -0.100 0.000 1.137 270 R CA 1.964 57.996 56.100 -0.113 0.000 0.943 270 R CB -0.597 29.654 30.300 -0.081 0.000 0.846 270 R HN 0.377 nan 8.270 nan 0.000 0.431 271 D N 0.483 120.815 120.400 -0.113 0.000 2.117 271 D HA -0.130 4.461 4.640 -0.081 0.000 0.197 271 D C 2.086 178.344 176.300 -0.071 0.000 0.987 271 D CA 0.939 54.897 54.000 -0.071 0.000 0.829 271 D CB -0.231 40.555 40.800 -0.024 0.000 0.961 271 D HN 0.246 nan 8.370 nan 0.000 0.460 272 L N 0.211 121.374 121.223 -0.099 0.000 2.056 272 L HA -0.086 4.206 4.340 -0.081 0.000 0.207 272 L C 2.568 179.412 176.870 -0.043 0.000 1.078 272 L CA 0.729 55.528 54.840 -0.068 0.000 0.749 272 L CB -0.352 41.648 42.059 -0.098 0.000 0.901 272 L HN 0.032 nan 8.230 nan 0.000 0.433 273 M N -0.397 119.167 119.600 -0.061 0.000 2.080 273 M HA -0.208 4.223 4.480 -0.081 0.000 0.260 273 M C 2.181 178.470 176.300 -0.019 0.000 1.068 273 M CA 1.828 57.106 55.300 -0.037 0.000 1.109 273 M CB -0.066 32.505 32.600 -0.049 0.000 1.342 273 M HN 0.013 nan 8.290 nan 0.000 0.405 274 V N 0.757 120.646 119.914 -0.041 0.000 2.343 274 V HA -0.264 3.808 4.120 -0.081 0.000 0.247 274 V C 2.391 178.477 176.094 -0.015 0.000 1.051 274 V CA 1.759 64.031 62.300 -0.048 0.000 1.036 274 V CB -0.818 30.951 31.823 -0.089 0.000 0.654 274 V HN 0.590 nan 8.190 nan 0.000 0.451 275 L N -0.339 120.879 121.223 -0.009 0.000 1.989 275 L HA -0.158 4.133 4.340 -0.081 0.000 0.211 275 L C 2.198 179.098 176.870 0.051 0.000 1.071 275 L CA 2.010 56.859 54.840 0.015 0.000 0.749 275 L CB -0.518 41.548 42.059 0.012 0.000 0.890 275 L HN 0.201 nan 8.230 nan 0.000 0.431 276 L N -1.240 120.019 121.223 0.059 0.000 2.093 276 L HA -0.200 4.091 4.340 -0.081 0.000 0.208 276 L C 2.613 179.564 176.870 0.135 0.000 1.085 276 L CA 1.137 56.035 54.840 0.096 0.000 0.755 276 L CB -0.556 41.556 42.059 0.087 0.000 0.904 276 L HN 0.416 nan 8.230 nan 0.000 0.435 277 Q N 0.012 119.887 119.800 0.126 0.000 2.016 277 Q HA -0.174 4.117 4.340 -0.081 0.000 0.200 277 Q C 2.401 178.535 176.000 0.223 0.000 0.978 277 Q CA 1.318 57.250 55.803 0.215 0.000 0.833 277 Q CB -0.159 28.683 28.738 0.173 0.000 0.895 277 Q HN 0.479 nan 8.270 nan 0.000 0.427 278 L N 0.584 121.882 121.223 0.126 0.000 2.079 278 L HA -0.228 4.063 4.340 -0.081 0.000 0.210 278 L C 2.048 178.970 176.870 0.086 0.000 1.081 278 L CA 1.223 56.116 54.840 0.088 0.000 0.752 278 L CB -0.350 41.731 42.059 0.036 0.000 0.896 278 L HN 0.278 nan 8.230 nan 0.000 0.433 279 D N -1.026 119.437 120.400 0.106 0.000 2.149 279 D HA -0.247 4.345 4.640 -0.081 0.000 0.201 279 D C 2.034 178.418 176.300 0.139 0.000 0.972 279 D CA 0.780 54.843 54.000 0.104 0.000 0.835 279 D CB 0.002 40.869 40.800 0.111 0.000 0.966 279 D HN 0.269 nan 8.370 nan 0.000 0.476 280 Y N 1.890 122.210 120.300 0.034 0.000 2.070 280 Y HA -0.177 4.324 4.550 -0.083 0.000 0.280 280 Y C 2.037 177.915 175.900 -0.037 0.000 1.148 280 Y CA 2.091 60.199 58.100 0.013 0.000 1.125 280 Y CB -0.837 37.640 38.460 0.029 0.000 0.975 280 Y HN 0.204 nan 8.280 nan 0.000 0.492 281 I N -1.944 118.522 120.570 -0.174 0.000 2.676 281 I HA -0.063 4.058 4.170 -0.081 0.000 0.259 281 I C 1.854 177.852 176.117 -0.199 0.000 1.194 281 I CA 1.985 63.075 61.300 -0.349 0.000 1.473 281 I CB -0.538 37.295 38.000 -0.278 0.000 1.096 281 I HN 0.197 nan 8.210 nan 0.000 0.443 282 D N 1.574 121.920 120.400 -0.090 0.000 2.091 282 D HA -0.132 4.459 4.640 -0.081 0.000 0.199 282 D C 2.200 178.460 176.300 -0.067 0.000 0.980 282 D CA 1.508 55.473 54.000 -0.058 0.000 0.831 282 D CB 0.058 40.851 40.800 -0.013 0.000 0.987 282 D HN 0.156 nan 8.370 nan 0.000 0.460 283 V N 0.929 120.814 119.914 -0.048 0.000 2.332 283 V HA -0.242 3.829 4.120 -0.081 0.000 0.248 283 V C 2.554 178.594 176.094 -0.090 0.000 1.055 283 V CA 1.817 64.092 62.300 -0.041 0.000 1.038 283 V CB -0.976 30.853 31.823 0.010 0.000 0.651 283 V HN 0.359 nan 8.190 nan 0.000 0.450 284 A N -0.143 122.572 122.820 -0.176 0.000 1.978 284 A HA -0.146 4.125 4.320 -0.081 0.000 0.220 284 A C 2.395 179.880 177.584 -0.165 0.000 1.170 284 A CA 2.146 54.048 52.037 -0.226 0.000 0.636 284 A CB -0.643 18.090 19.000 -0.445 0.000 0.810 284 A HN 0.593 nan 8.150 nan 0.000 0.448 285 A N -0.423 122.310 122.820 -0.146 0.000 1.897 285 A HA -0.075 4.196 4.320 -0.081 0.000 0.215 285 A C 2.076 179.611 177.584 -0.083 0.000 1.181 285 A CA 1.597 53.569 52.037 -0.108 0.000 0.620 285 A CB -0.247 18.698 19.000 -0.093 0.000 0.821 285 A HN 0.350 nan 8.150 nan 0.000 0.443 286 K N 0.290 120.645 120.400 -0.075 0.000 2.103 286 K HA -0.046 4.225 4.320 -0.081 0.000 0.204 286 K C 1.581 178.143 176.600 -0.064 0.000 1.052 286 K CA 1.311 57.559 56.287 -0.066 0.000 0.945 286 K CB -0.384 32.080 32.500 -0.061 0.000 0.722 286 K HN 0.667 nan 8.250 nan 0.000 0.443 287 E N -0.217 119.945 120.200 -0.063 0.000 2.358 287 E HA 0.005 4.306 4.350 -0.081 0.000 0.195 287 E C 0.440 177.006 176.600 -0.056 0.000 1.010 287 E CA 0.498 56.865 56.400 -0.054 0.000 0.856 287 E CB 0.141 29.814 29.700 -0.045 0.000 0.795 287 E HN 0.463 nan 8.360 nan 0.000 0.504 288 G N 2.126 110.887 108.800 -0.066 0.000 2.165 288 G HA2 -0.250 3.662 3.960 -0.081 0.000 0.226 288 G HA3 -0.250 3.662 3.960 -0.081 0.000 0.226 288 G C -0.039 174.823 174.900 -0.064 0.000 1.035 288 G CA 0.213 45.276 45.100 -0.062 0.000 0.744 288 G HN 0.113 nan 8.290 nan 0.000 0.501 289 K N -0.036 120.316 120.400 -0.080 0.000 2.419 289 K HA 0.770 5.041 4.320 -0.081 0.000 0.246 289 K C 0.781 177.321 176.600 -0.100 0.000 1.037 289 K CA -0.105 56.133 56.287 -0.080 0.000 0.982 289 K CB 0.488 32.941 32.500 -0.079 0.000 1.283 289 K HN 0.392 nan 8.250 nan 0.000 0.500 290 K N 1.306 121.650 120.400 -0.093 0.000 2.298 290 K HA 0.268 4.539 4.320 -0.081 0.000 0.280 290 K C -0.097 176.402 176.600 -0.168 0.000 1.032 290 K CA -0.085 56.142 56.287 -0.100 0.000 0.958 290 K CB -0.389 32.073 32.500 -0.063 0.000 0.978 290 K HN 0.514 nan 8.250 nan 0.000 0.472 291 I N 4.582 125.043 120.570 -0.181 0.000 2.328 291 I HA 0.232 4.353 4.170 -0.081 0.000 0.287 291 I C -1.196 174.776 176.117 -0.241 0.000 1.012 291 I CA -1.990 59.145 61.300 -0.275 0.000 1.195 291 I CB 1.896 39.767 38.000 -0.216 0.000 1.350 291 I HN 0.692 nan 8.210 nan 0.000 0.464 292 P HA -0.039 nan 4.420 nan 0.000 0.218 292 P C -0.504 176.743 177.300 -0.089 0.000 1.152 292 P CA 1.329 64.330 63.100 -0.166 0.000 0.826 292 P CB 0.126 31.775 31.700 -0.084 0.000 0.790 293 Y N -3.330 116.951 120.300 -0.031 0.000 2.615 293 Y HA 0.770 5.270 4.550 -0.083 0.000 0.341 293 Y C 0.065 175.947 175.900 -0.031 0.000 1.089 293 Y CA -1.755 56.325 58.100 -0.034 0.000 1.049 293 Y CB -0.017 38.426 38.460 -0.028 0.000 1.296 293 Y HN -0.129 nan 8.280 nan 0.000 0.470 294 E N -0.011 120.305 120.200 0.193 0.000 2.280 294 E HA 0.441 4.742 4.350 -0.081 0.000 0.261 294 E C 0.965 177.668 176.600 0.173 0.000 1.088 294 E CA -0.185 56.285 56.400 0.115 0.000 0.915 294 E CB 0.704 30.442 29.700 0.063 0.000 1.141 294 E HN 0.953 nan 8.360 nan 0.000 0.433 295 S N -0.624 115.134 115.700 0.096 0.000 2.419 295 S HA -0.051 4.370 4.470 -0.081 0.000 0.233 295 S C 2.271 176.893 174.600 0.038 0.000 1.016 295 S CA 1.360 59.605 58.200 0.074 0.000 0.974 295 S CB -0.554 62.666 63.200 0.033 0.000 0.786 295 S HN 1.148 nan 8.310 nan 0.000 0.492 296 G N 1.637 110.463 108.800 0.043 0.000 2.485 296 G HA2 -0.151 3.760 3.960 -0.081 0.000 0.221 296 G HA3 -0.151 3.760 3.960 -0.081 0.000 0.221 296 G C 1.390 176.290 174.900 -0.001 0.000 1.115 296 G CA 1.139 46.258 45.100 0.031 0.000 0.751 296 G HN 0.443 nan 8.290 nan 0.000 0.567 297 M N 0.265 119.862 119.600 -0.005 0.000 2.447 297 M HA 0.118 4.549 4.480 -0.081 0.000 0.264 297 M C 2.580 178.761 176.300 -0.200 0.000 1.095 297 M CA 0.374 55.618 55.300 -0.092 0.000 1.125 297 M CB -0.252 32.293 32.600 -0.093 0.000 1.389 297 M HN 0.120 nan 8.290 nan 0.000 0.459 298 V N 0.410 120.240 119.914 -0.141 0.000 2.379 298 V HA -0.158 3.913 4.120 -0.081 0.000 0.245 298 V C 2.705 178.664 176.094 -0.225 0.000 1.044 298 V CA 1.647 63.844 62.300 -0.171 0.000 1.036 298 V CB -1.334 30.445 31.823 -0.074 0.000 0.664 298 V HN 0.437 nan 8.190 nan 0.000 0.453 299 A N 0.035 122.734 122.820 -0.202 0.000 1.883 299 A HA -0.310 3.961 4.320 -0.081 0.000 0.217 299 A C 2.335 179.885 177.584 -0.057 0.000 1.186 299 A CA 2.436 54.342 52.037 -0.219 0.000 0.624 299 A CB -0.529 18.465 19.000 -0.010 0.000 0.822 299 A HN 0.517 nan 8.150 nan 0.000 0.444 300 K N -1.137 119.197 120.400 -0.111 0.000 2.097 300 K HA -0.116 4.155 4.320 -0.081 0.000 0.206 300 K C 1.989 178.301 176.600 -0.481 0.000 1.049 300 K CA 1.752 57.928 56.287 -0.185 0.000 0.933 300 K CB -0.259 32.097 32.500 -0.240 0.000 0.717 300 K HN 0.475 nan 8.250 nan 0.000 0.442 301 T N 1.504 115.671 114.554 -0.645 0.000 2.821 301 T HA -0.133 4.168 4.350 -0.081 0.000 0.267 301 T C 1.569 176.122 174.700 -0.245 0.000 1.046 301 T CA 1.093 62.777 62.100 -0.694 0.000 1.139 301 T CB -0.118 68.542 68.868 -0.347 0.000 0.871 301 T HN 0.149 nan 8.240 nan 0.000 0.454 302 L N 1.165 122.291 121.223 -0.161 0.000 2.093 302 L HA 0.100 4.391 4.340 -0.081 0.000 0.208 302 L C 2.101 179.006 176.870 0.058 0.000 1.085 302 L CA 1.738 56.542 54.840 -0.060 0.000 0.755 302 L CB -0.449 41.515 42.059 -0.158 0.000 0.904 302 L HN 0.032 nan 8.230 nan 0.000 0.435 303 K N -1.300 119.169 120.400 0.115 0.000 2.280 303 K HA -0.147 4.125 4.320 -0.081 0.000 0.202 303 K C 1.110 177.641 176.600 -0.116 0.000 1.047 303 K CA 1.316 57.642 56.287 0.064 0.000 0.942 303 K CB -0.150 32.378 32.500 0.047 0.000 0.739 303 K HN 0.500 nan 8.250 nan 0.000 0.457 304 H N -1.025 117.991 119.070 -0.090 0.000 2.549 304 H HA 0.117 4.625 4.556 -0.080 0.000 0.279 304 H C -0.332 174.979 175.328 -0.028 0.000 1.018 304 H CA 0.092 56.114 56.048 -0.044 0.000 1.175 304 H CB 0.669 30.437 29.762 0.011 0.000 1.485 304 H HN -0.110 nan 8.280 nan 0.000 0.543 305 T N 1.655 116.241 114.554 0.054 0.000 2.817 305 T HA 0.383 4.684 4.350 -0.081 0.000 0.293 305 T C 0.300 175.005 174.700 0.009 0.000 0.964 305 T CA -0.285 61.831 62.100 0.027 0.000 1.085 305 T CB 0.926 69.810 68.868 0.026 0.000 0.921 305 T HN 0.138 nan 8.240 nan 0.000 0.502 306 I N 6.194 126.750 120.570 -0.023 0.000 2.437 306 I HA 0.287 4.408 4.170 -0.081 0.000 0.279 306 I C -2.187 174.033 176.117 0.172 0.000 1.028 306 I CA -2.497 58.836 61.300 0.055 0.000 1.142 306 I CB 1.717 39.732 38.000 0.026 0.000 1.266 306 I HN 0.326 nan 8.210 nan 0.000 0.461 307 P HA 0.321 nan 4.420 nan 0.000 0.275 307 P C -1.016 176.407 177.300 0.206 0.000 1.228 307 P CA -0.128 63.063 63.100 0.152 0.000 0.786 307 P CB 1.273 33.020 31.700 0.079 0.000 0.927 308 L N 1.963 123.341 121.223 0.258 0.000 2.408 308 L HA 0.447 4.738 4.340 -0.081 0.000 0.268 308 L C 0.343 177.362 176.870 0.249 0.000 0.986 308 L CA -0.906 54.087 54.840 0.255 0.000 0.820 308 L CB 2.116 44.346 42.059 0.284 0.000 1.303 308 L HN 0.208 nan 8.230 nan 0.000 0.411 309 D N 0.557 121.071 120.400 0.190 0.000 2.344 309 D HA 0.165 4.756 4.640 -0.081 0.000 0.244 309 D C -0.454 175.994 176.300 0.246 0.000 1.134 309 D CA -0.154 53.958 54.000 0.186 0.000 0.930 309 D CB 0.955 41.841 40.800 0.144 0.000 1.175 309 D HN 0.168 nan 8.370 nan 0.000 0.437 310 Y N 0.874 121.308 120.300 0.222 0.000 2.903 310 Y HA -0.125 4.376 4.550 -0.082 0.000 0.338 310 Y C 1.584 177.471 175.900 -0.023 0.000 1.265 310 Y CA 0.293 58.452 58.100 0.097 0.000 1.532 310 Y CB -0.151 38.336 38.460 0.044 0.000 1.293 310 Y HN 0.531 nan 8.280 nan 0.000 0.609 311 E N -1.062 119.136 120.200 -0.003 0.000 3.413 311 E HA -0.298 4.003 4.350 -0.081 0.000 0.300 311 E C -0.210 176.356 176.600 -0.056 0.000 0.891 311 E CA 0.868 57.198 56.400 -0.117 0.000 1.050 311 E CB -0.965 28.720 29.700 -0.026 0.000 1.534 311 E HN 0.705 nan 8.360 nan 0.000 0.436 312 E N 1.222 121.402 120.200 -0.032 0.000 2.073 312 E HA 0.322 4.623 4.350 -0.081 0.000 0.269 312 E C -0.515 176.041 176.600 -0.072 0.000 0.917 312 E CA -0.499 55.889 56.400 -0.019 0.000 0.757 312 E CB 1.068 30.785 29.700 0.029 0.000 1.111 312 E HN -0.024 nan 8.360 nan 0.000 0.410 313 V N 4.451 124.326 119.914 -0.064 0.000 2.508 313 V HA 0.188 4.260 4.120 -0.081 0.000 0.281 313 V C 0.053 176.104 176.094 -0.073 0.000 1.041 313 V CA 0.125 62.380 62.300 -0.074 0.000 1.016 313 V CB 1.163 32.965 31.823 -0.034 0.000 0.984 313 V HN 0.711 nan 8.190 nan 0.000 0.478 314 T N 3.855 118.333 114.554 -0.127 0.000 2.949 314 T HA 0.236 4.537 4.350 -0.081 0.000 0.300 314 T C -0.674 173.928 174.700 -0.164 0.000 0.988 314 T CA -0.656 61.356 62.100 -0.146 0.000 0.993 314 T CB 0.814 69.537 68.868 -0.242 0.000 0.984 314 T HN 0.641 nan 8.240 nan 0.000 0.442 315 D N 3.317 123.655 120.400 -0.104 0.000 2.363 315 D HA 0.081 4.672 4.640 -0.081 0.000 0.263 315 D C 1.446 177.639 176.300 -0.179 0.000 1.258 315 D CA 0.024 53.947 54.000 -0.129 0.000 0.907 315 D CB 0.867 41.588 40.800 -0.131 0.000 1.107 315 D HN 0.665 nan 8.370 nan 0.000 0.495 316 I N -1.130 119.326 120.570 -0.191 0.000 4.018 316 I HA 0.473 4.594 4.170 -0.081 0.000 0.337 316 I C 0.445 176.519 176.117 -0.072 0.000 1.327 316 I CA -0.296 60.903 61.300 -0.168 0.000 1.100 316 I CB 0.473 38.304 38.000 -0.281 0.000 1.025 316 I HN 0.179 nan 8.210 nan 0.000 0.396 317 A N 1.056 123.804 122.820 -0.121 0.000 2.566 317 A HA 0.595 4.866 4.320 -0.081 0.000 0.290 317 A C -2.478 175.008 177.584 -0.163 0.000 1.071 317 A CA -0.734 51.233 52.037 -0.117 0.000 0.658 317 A CB 0.192 19.152 19.000 -0.067 0.000 1.285 317 A HN -0.118 nan 8.150 nan 0.000 0.427 318 P HA -0.043 nan 4.420 nan 0.000 0.225 318 P C 0.112 177.333 177.300 -0.131 0.000 1.148 318 P CA 2.014 65.019 63.100 -0.158 0.000 0.779 318 P CB 0.124 31.749 31.700 -0.126 0.000 0.780 319 D N -2.387 117.939 120.400 -0.124 0.000 2.594 319 D HA 0.125 4.716 4.640 -0.081 0.000 0.256 319 D C -0.044 176.186 176.300 -0.115 0.000 1.393 319 D CA -0.134 53.790 54.000 -0.125 0.000 0.797 319 D CB -0.340 40.376 40.800 -0.140 0.000 1.110 319 D HN 0.141 nan 8.370 nan 0.000 0.495 320 I N 0.308 120.826 120.570 -0.087 0.000 2.534 320 I HA 0.335 4.456 4.170 -0.081 0.000 0.288 320 I C -0.537 175.567 176.117 -0.021 0.000 1.077 320 I CA -0.745 60.536 61.300 -0.031 0.000 1.051 320 I CB 2.321 40.330 38.000 0.016 0.000 1.234 320 I HN -0.332 nan 8.210 nan 0.000 0.425 321 K N 5.497 125.911 120.400 0.023 0.000 2.244 321 K HA 0.641 4.912 4.320 -0.081 0.000 0.260 321 K C -1.329 175.252 176.600 -0.032 0.000 0.951 321 K CA -0.840 55.450 56.287 0.006 0.000 0.826 321 K CB 2.819 35.380 32.500 0.100 0.000 1.108 321 K HN 0.317 nan 8.250 nan 0.000 0.433 322 L N 1.555 122.654 121.223 -0.206 0.000 2.329 322 L HA 0.521 4.812 4.340 -0.081 0.000 0.279 322 L C -1.135 175.488 176.870 -0.412 0.000 1.014 322 L CA 0.238 54.803 54.840 -0.458 0.000 0.814 322 L CB 2.102 43.753 42.059 -0.679 0.000 1.257 322 L HN 0.565 nan 8.230 nan 0.000 0.424 323 T N 4.416 118.746 114.554 -0.374 0.000 2.879 323 T HA 0.531 4.832 4.350 -0.081 0.000 0.290 323 T C -0.703 173.846 174.700 -0.252 0.000 0.993 323 T CA -0.175 61.750 62.100 -0.292 0.000 0.975 323 T CB 0.587 69.369 68.868 -0.143 0.000 0.981 323 T HN 0.228 nan 8.240 nan 0.000 0.439 324 F N 2.739 122.622 119.950 -0.111 0.000 2.375 324 F HA 0.485 4.962 4.527 -0.083 0.000 0.333 324 F C 1.246 176.976 175.800 -0.116 0.000 1.104 324 F CA -0.539 57.474 58.000 0.021 0.000 1.149 324 F CB 0.793 39.904 39.000 0.184 0.000 1.190 324 F HN 0.512 nan 8.300 nan 0.000 0.533 325 H N 0.022 119.246 119.070 0.256 0.000 2.946 325 H HA 0.168 4.675 4.556 -0.082 0.000 0.365 325 H C -0.924 174.096 175.328 -0.514 0.000 1.197 325 H CA -1.143 54.832 56.048 -0.121 0.000 1.131 325 H CB 1.743 31.518 29.762 0.022 0.000 1.849 325 H HN 0.421 nan 8.280 nan 0.000 0.555 326 N N 0.054 118.302 118.700 -0.752 0.000 2.412 326 N HA 0.063 4.754 4.740 -0.081 0.000 0.258 326 N C 0.440 175.843 175.510 -0.178 0.000 1.236 326 N CA 0.465 53.119 53.050 -0.660 0.000 0.882 326 N CB 0.781 39.024 38.487 -0.407 0.000 1.066 326 N HN 0.644 nan 8.380 nan 0.000 0.465 327 A N 2.741 125.498 122.820 -0.106 0.000 2.140 327 A HA 0.350 4.621 4.320 -0.081 0.000 0.209 327 A C 1.450 179.036 177.584 0.004 0.000 1.181 327 A CA 0.572 52.590 52.037 -0.031 0.000 0.824 327 A CB -0.642 18.325 19.000 -0.055 0.000 0.879 327 A HN 1.116 nan 8.150 nan 0.000 0.480 328 G N -1.241 107.517 108.800 -0.071 0.000 2.148 328 G HA2 -0.372 3.539 3.960 -0.081 0.000 0.254 328 G HA3 -0.372 3.539 3.960 -0.081 0.000 0.254 328 G C 0.634 175.495 174.900 -0.065 0.000 0.981 328 G CA 1.349 46.438 45.100 -0.018 0.000 0.670 328 G HN 0.822 nan 8.290 nan 0.000 0.528 329 H N 0.375 119.231 119.070 -0.356 0.000 2.316 329 H HA 0.583 5.090 4.556 -0.081 0.000 0.314 329 H C 1.437 176.559 175.328 -0.344 0.000 1.057 329 H CA 1.747 57.595 56.048 -0.334 0.000 1.402 329 H CB 0.163 29.636 29.762 -0.481 0.000 1.443 329 H HN 0.861 nan 8.280 nan 0.000 0.559 330 I N -2.211 117.971 120.570 -0.646 0.000 3.279 330 I HA 0.271 4.392 4.170 -0.081 0.000 0.315 330 I C -1.076 174.601 176.117 -0.733 0.000 1.187 330 I CA -1.825 59.144 61.300 -0.551 0.000 0.953 330 I CB 1.898 39.641 38.000 -0.429 0.000 1.279 330 I HN 0.055 nan 8.210 nan 0.000 0.465 331 L N 3.779 124.837 121.223 -0.275 0.000 2.700 331 L HA 0.331 4.622 4.340 -0.081 0.000 0.272 331 L C 1.057 177.723 176.870 -0.340 0.000 1.176 331 L CA 2.036 56.749 54.840 -0.212 0.000 0.961 331 L CB -0.502 41.331 42.059 -0.376 0.000 1.249 331 L HN 1.043 nan 8.230 nan 0.000 0.487 332 G N 2.180 110.807 108.800 -0.289 0.000 2.175 332 G HA2 -0.262 3.649 3.960 -0.081 0.000 0.244 332 G HA3 -0.262 3.649 3.960 -0.081 0.000 0.244 332 G C 0.333 175.109 174.900 -0.206 0.000 0.982 332 G CA 0.275 45.141 45.100 -0.389 0.000 0.641 332 G HN 1.199 nan 8.290 nan 0.000 0.527 333 S N -0.048 115.543 115.700 -0.182 0.000 2.549 333 S HA 0.685 5.106 4.470 -0.081 0.000 0.286 333 S C 0.357 174.951 174.600 -0.010 0.000 1.314 333 S CA 0.743 58.860 58.200 -0.140 0.000 1.062 333 S CB 1.936 64.983 63.200 -0.255 0.000 0.865 333 S HN 1.976 nan 8.310 nan 0.000 0.498 334 A N 3.210 126.007 122.820 -0.039 0.000 2.413 334 A HA 0.771 5.042 4.320 -0.081 0.000 0.307 334 A C -0.439 177.204 177.584 0.098 0.000 1.087 334 A CA -1.040 51.025 52.037 0.046 0.000 0.750 334 A CB 0.930 19.822 19.000 -0.180 0.000 1.296 334 A HN 0.882 nan 8.150 nan 0.000 0.423 335 I N 1.277 121.960 120.570 0.188 0.000 2.392 335 I HA 0.304 4.425 4.170 -0.081 0.000 0.295 335 I C -0.008 176.333 176.117 0.374 0.000 0.985 335 I CA -0.110 61.331 61.300 0.235 0.000 1.221 335 I CB 1.992 40.129 38.000 0.228 0.000 1.366 335 I HN 0.530 nan 8.210 nan 0.000 0.467 336 S N 4.997 120.891 115.700 0.323 0.000 2.498 336 S HA 0.273 4.694 4.470 -0.081 0.000 0.324 336 S C -0.556 174.070 174.600 0.043 0.000 1.071 336 S CA -0.486 57.841 58.200 0.212 0.000 1.113 336 S CB 0.229 63.584 63.200 0.259 0.000 0.976 336 S HN 0.447 nan 8.310 nan 0.000 0.462 337 H N 3.523 122.489 119.070 -0.173 0.000 2.488 337 H HA 0.420 4.928 4.556 -0.080 0.000 0.322 337 H C -1.605 173.517 175.328 -0.345 0.000 1.078 337 H CA -0.538 55.390 56.048 -0.201 0.000 1.260 337 H CB 0.328 30.024 29.762 -0.110 0.000 1.425 337 H HN 0.431 nan 8.280 nan 0.000 0.471 338 F N 4.178 123.912 119.950 -0.360 0.000 2.449 338 F HA 0.148 4.627 4.527 -0.079 0.000 0.342 338 F C 0.141 175.804 175.800 -0.229 0.000 1.127 338 F CA -0.805 57.083 58.000 -0.187 0.000 0.975 338 F CB 0.970 39.931 39.000 -0.065 0.000 1.146 338 F HN 0.606 nan 8.300 nan 0.000 0.444 339 H N 4.711 123.778 119.070 -0.005 0.000 2.581 339 H HA 0.531 5.038 4.556 -0.081 0.000 0.308 339 H C -0.872 174.482 175.328 0.044 0.000 1.040 339 H CA -0.727 55.335 56.048 0.023 0.000 1.231 339 H CB 0.487 30.317 29.762 0.113 0.000 1.396 339 H HN 0.493 nan 8.280 nan 0.000 0.467 340 I N 5.773 126.250 120.570 -0.155 0.000 2.339 340 I HA 0.415 4.536 4.170 -0.081 0.000 0.290 340 I C 1.080 177.044 176.117 -0.255 0.000 0.994 340 I CA -0.035 61.172 61.300 -0.155 0.000 1.191 340 I CB 1.081 39.060 38.000 -0.035 0.000 1.343 340 I HN 0.940 nan 8.210 nan 0.000 0.458 341 G N 6.214 114.868 108.800 -0.244 0.000 2.598 341 G HA2 -0.253 3.658 3.960 -0.081 0.000 0.244 341 G HA3 -0.253 3.658 3.960 -0.081 0.000 0.244 341 G C -0.444 174.301 174.900 -0.260 0.000 1.302 341 G CA -0.378 44.599 45.100 -0.204 0.000 0.903 341 G HN 0.656 nan 8.290 nan 0.000 0.575 342 D N 1.716 122.034 120.400 -0.136 0.000 2.522 342 D HA 0.515 5.106 4.640 -0.081 0.000 0.218 342 D C 1.153 177.441 176.300 -0.020 0.000 1.149 342 D CA 1.720 55.683 54.000 -0.061 0.000 0.981 342 D CB -0.457 40.338 40.800 -0.010 0.000 1.041 342 D HN 1.840 nan 8.370 nan 0.000 0.518 343 G N 1.871 110.652 108.800 -0.031 0.000 2.198 343 G HA2 -0.311 3.600 3.960 -0.081 0.000 0.260 343 G HA3 -0.311 3.600 3.960 -0.081 0.000 0.260 343 G C 1.114 176.044 174.900 0.050 0.000 1.025 343 G CA 0.333 45.508 45.100 0.125 0.000 0.769 343 G HN 0.524 nan 8.290 nan 0.000 0.507 344 L N -1.734 119.484 121.223 -0.009 0.000 2.023 344 L HA 0.207 4.499 4.340 -0.081 0.000 0.205 344 L C 1.286 178.234 176.870 0.130 0.000 1.073 344 L CA 1.722 56.585 54.840 0.038 0.000 0.745 344 L CB -0.022 42.036 42.059 -0.001 0.000 0.900 344 L HN 0.545 nan 8.230 nan 0.000 0.435 345 H N -1.458 117.606 119.070 -0.010 0.000 3.042 345 H HA 0.410 4.918 4.556 -0.080 0.000 0.346 345 H C -1.309 174.037 175.328 0.030 0.000 1.294 345 H CA -0.815 55.241 56.048 0.014 0.000 1.141 345 H CB 1.364 31.126 29.762 0.001 0.000 1.872 345 H HN -0.074 nan 8.280 nan 0.000 0.541 346 N N 2.214 120.764 118.700 -0.249 0.000 2.352 346 N HA 0.407 5.098 4.740 -0.081 0.000 0.291 346 N C -1.728 173.666 175.510 -0.194 0.000 1.040 346 N CA -0.517 52.446 53.050 -0.145 0.000 0.864 346 N CB 3.118 41.565 38.487 -0.066 0.000 1.440 346 N HN 0.255 nan 8.380 nan 0.000 0.483 347 V N 2.347 122.204 119.914 -0.094 0.000 2.656 347 V HA 0.541 4.612 4.120 -0.081 0.000 0.307 347 V C -1.077 174.986 176.094 -0.053 0.000 1.051 347 V CA -0.433 61.853 62.300 -0.024 0.000 0.893 347 V CB 1.935 33.824 31.823 0.110 0.000 0.999 347 V HN 0.295 nan 8.190 nan 0.000 0.426 348 V N 7.352 127.186 119.914 -0.134 0.000 2.417 348 V HA 0.533 4.604 4.120 -0.081 0.000 0.291 348 V C -0.654 175.411 176.094 -0.047 0.000 1.024 348 V CA -0.362 61.882 62.300 -0.094 0.000 0.861 348 V CB 1.475 33.106 31.823 -0.319 0.000 0.985 348 V HN 0.771 nan 8.190 nan 0.000 0.436 349 F N 3.035 123.029 119.950 0.074 0.000 2.404 349 F HA 0.339 4.815 4.527 -0.085 0.000 0.354 349 F C 1.632 177.462 175.800 0.051 0.000 1.122 349 F CA -0.341 57.691 58.000 0.054 0.000 1.080 349 F CB 2.056 41.134 39.000 0.130 0.000 1.131 349 F HN 0.647 nan 8.300 nan 0.000 0.471 350 T N 0.202 114.836 114.554 0.133 0.000 3.014 350 T HA 0.349 4.650 4.350 -0.081 0.000 0.263 350 T C 1.325 176.093 174.700 0.113 0.000 1.078 350 T CA 0.433 62.557 62.100 0.040 0.000 1.135 350 T CB -0.594 68.187 68.868 -0.144 0.000 0.895 350 T HN 0.979 nan 8.240 nan 0.000 0.480 351 G N 1.819 110.723 108.800 0.174 0.000 2.601 351 G HA2 -0.202 3.709 3.960 -0.081 0.000 0.261 351 G HA3 -0.202 3.709 3.960 -0.081 0.000 0.261 351 G C -1.058 173.832 174.900 -0.017 0.000 1.289 351 G CA -0.071 45.105 45.100 0.126 0.000 0.920 351 G HN 0.556 nan 8.290 nan 0.000 0.571 352 D N 0.713 120.912 120.400 -0.335 0.000 2.304 352 D HA 0.602 5.193 4.640 -0.081 0.000 0.250 352 D C 0.232 176.225 176.300 -0.512 0.000 1.107 352 D CA 0.876 54.477 54.000 -0.665 0.000 0.885 352 D CB 0.908 40.865 40.800 -1.405 0.000 1.192 352 D HN 0.702 nan 8.370 nan 0.000 0.436 353 Y N -1.510 118.525 120.300 -0.441 0.000 2.625 353 Y HA 0.593 5.093 4.550 -0.083 0.000 0.338 353 Y C -1.119 174.699 175.900 -0.137 0.000 1.123 353 Y CA -1.414 56.517 58.100 -0.282 0.000 1.046 353 Y CB 1.588 39.856 38.460 -0.320 0.000 1.299 353 Y HN 0.109 nan 8.280 nan 0.000 0.464 354 K N 1.950 122.428 120.400 0.130 0.000 2.579 354 K HA 0.300 4.571 4.320 -0.081 0.000 0.250 354 K C -2.045 174.729 176.600 0.289 0.000 0.952 354 K CA -0.829 55.535 56.287 0.128 0.000 0.857 354 K CB 0.823 33.385 32.500 0.103 0.000 1.123 354 K HN 0.755 nan 8.250 nan 0.000 0.433 355 Y N 4.451 124.863 120.300 0.187 0.000 2.724 355 Y HA 0.241 4.743 4.550 -0.081 0.000 0.354 355 Y C -0.927 175.056 175.900 0.139 0.000 1.270 355 Y CA -0.021 58.213 58.100 0.223 0.000 1.902 355 Y CB -0.188 38.477 38.460 0.341 0.000 1.981 355 Y HN 0.668 nan 8.280 nan 0.000 0.428 356 E N 2.135 122.368 120.200 0.055 0.000 2.431 356 E HA 0.150 4.451 4.350 -0.081 0.000 0.287 356 E C -1.574 175.038 176.600 0.020 0.000 1.032 356 E CA -0.850 55.527 56.400 -0.038 0.000 0.839 356 E CB 1.254 30.947 29.700 -0.011 0.000 1.218 356 E HN 0.157 nan 8.360 nan 0.000 0.424 357 K N 2.440 122.837 120.400 -0.005 0.000 2.322 357 K HA 0.214 4.485 4.320 -0.081 0.000 0.283 357 K C -0.314 176.308 176.600 0.038 0.000 1.042 357 K CA 0.353 56.659 56.287 0.032 0.000 0.958 357 K CB 0.802 33.307 32.500 0.008 0.000 0.984 357 K HN 0.655 nan 8.250 nan 0.000 0.473 358 T N 0.621 115.217 114.554 0.070 0.000 2.905 358 T HA 0.383 4.684 4.350 -0.081 0.000 0.283 358 T C 1.138 175.844 174.700 0.010 0.000 1.031 358 T CA -0.956 61.175 62.100 0.051 0.000 1.002 358 T CB 1.182 70.115 68.868 0.108 0.000 1.200 358 T HN 0.449 nan 8.240 nan 0.000 0.560 359 R N -0.168 120.327 120.500 -0.008 0.000 2.127 359 R HA 0.109 4.401 4.340 -0.081 0.000 0.238 359 R C 1.954 178.183 176.300 -0.119 0.000 1.134 359 R CA 1.048 57.125 56.100 -0.039 0.000 0.975 359 R CB -1.316 28.979 30.300 -0.009 0.000 0.865 359 R HN 0.650 nan 8.270 nan 0.000 0.447 360 L N -1.440 119.628 121.223 -0.257 0.000 2.316 360 L HA 0.189 4.480 4.340 -0.081 0.000 0.207 360 L C 0.035 176.547 176.870 -0.596 0.000 1.070 360 L CA 0.346 54.826 54.840 -0.600 0.000 0.820 360 L CB 0.142 41.471 42.059 -1.217 0.000 0.992 360 L HN -0.082 nan 8.230 nan 0.000 0.466 361 F N -1.341 118.669 119.950 0.101 0.000 2.631 361 F HA 0.394 4.873 4.527 -0.081 0.000 0.328 361 F C 0.047 175.888 175.800 0.069 0.000 1.067 361 F CA -1.484 56.573 58.000 0.095 0.000 0.969 361 F CB 0.639 39.700 39.000 0.101 0.000 1.332 361 F HN -0.236 nan 8.300 nan 0.000 0.490 362 D N 0.932 121.506 120.400 0.290 0.000 2.388 362 D HA 0.319 4.911 4.640 -0.081 0.000 0.254 362 D C -2.508 173.883 176.300 0.153 0.000 1.111 362 D CA -1.126 52.969 54.000 0.158 0.000 0.993 362 D CB 0.932 41.797 40.800 0.108 0.000 1.118 362 D HN 0.044 nan 8.370 nan 0.000 0.502 363 P HA 0.103 nan 4.420 nan 0.000 0.269 363 P C -0.681 176.735 177.300 0.193 0.000 1.215 363 P CA -0.250 62.939 63.100 0.148 0.000 0.780 363 P CB 0.317 32.064 31.700 0.079 0.000 0.898 364 A N 2.581 125.569 122.820 0.279 0.000 2.586 364 A HA 0.105 4.377 4.320 -0.081 0.000 0.231 364 A C 0.161 177.900 177.584 0.259 0.000 1.055 364 A CA 0.137 52.316 52.037 0.236 0.000 0.756 364 A CB -0.394 18.742 19.000 0.227 0.000 0.988 364 A HN 0.392 nan 8.150 nan 0.000 0.509 365 V N 2.845 122.822 119.914 0.104 0.000 2.465 365 V HA 0.277 4.348 4.120 -0.081 0.000 0.279 365 V C 0.453 176.401 176.094 -0.244 0.000 1.045 365 V CA 0.195 62.440 62.300 -0.091 0.000 0.938 365 V CB 1.292 32.992 31.823 -0.206 0.000 0.986 365 V HN 1.066 nan 8.190 nan 0.000 0.467 366 N N 1.776 120.133 118.700 -0.573 0.000 2.377 366 N HA 0.090 4.781 4.740 -0.081 0.000 0.259 366 N C -0.524 174.360 175.510 -1.044 0.000 1.332 366 N CA -0.441 52.054 53.050 -0.925 0.000 0.877 366 N CB 0.787 38.544 38.487 -1.216 0.000 1.299 366 N HN 0.274 nan 8.380 nan 0.000 0.501 367 K N 0.655 120.327 120.400 -1.213 0.000 2.274 367 K HA 0.684 4.955 4.320 -0.081 0.000 0.262 367 K C -1.803 174.114 176.600 -1.138 0.000 0.961 367 K CA -0.351 55.427 56.287 -0.850 0.000 0.833 367 K CB 0.347 32.560 32.500 -0.478 0.000 1.102 367 K HN 0.233 nan 8.250 nan 0.000 0.436 368 F N 2.425 122.226 119.950 -0.249 0.000 2.626 368 F HA 0.409 4.888 4.527 -0.080 0.000 0.311 368 F C -1.573 174.100 175.800 -0.211 0.000 1.088 368 F CA -2.326 55.495 58.000 -0.298 0.000 0.949 368 F CB 1.688 40.498 39.000 -0.315 0.000 1.322 368 F HN 0.372 nan 8.300 nan 0.000 0.461 369 P HA -0.021 nan 4.420 nan 0.000 0.217 369 P C -0.356 176.943 177.300 -0.001 0.000 1.150 369 P CA 1.403 64.474 63.100 -0.048 0.000 0.832 369 P CB 0.360 32.000 31.700 -0.100 0.000 0.787 370 R N -1.576 118.959 120.500 0.058 0.000 2.643 370 R HA 0.553 4.845 4.340 -0.081 0.000 0.269 370 R C -1.849 174.543 176.300 0.153 0.000 1.037 370 R CA -0.753 55.398 56.100 0.085 0.000 0.894 370 R CB 2.834 33.168 30.300 0.056 0.000 1.238 370 R HN -0.339 nan 8.270 nan 0.000 0.459 371 V N 1.586 121.526 119.914 0.044 0.000 2.624 371 V HA 0.213 4.284 4.120 -0.081 0.000 0.294 371 V C -0.373 175.652 176.094 -0.115 0.000 1.077 371 V CA -0.766 61.507 62.300 -0.045 0.000 0.905 371 V CB 1.610 33.414 31.823 -0.032 0.000 1.025 371 V HN 0.795 nan 8.190 nan 0.000 0.440 372 E N 1.539 121.597 120.200 -0.236 0.000 2.251 372 E HA 0.186 4.487 4.350 -0.081 0.000 0.194 372 E C 0.513 177.042 176.600 -0.119 0.000 0.964 372 E CA 0.835 57.087 56.400 -0.247 0.000 0.868 372 E CB 0.554 29.945 29.700 -0.515 0.000 0.828 372 E HN 0.761 nan 8.360 nan 0.000 0.481 373 T N 0.386 114.894 114.554 -0.076 0.000 2.848 373 T HA 0.563 4.864 4.350 -0.081 0.000 0.285 373 T C -0.917 173.752 174.700 -0.050 0.000 0.995 373 T CA -0.668 61.454 62.100 0.036 0.000 0.970 373 T CB 2.090 71.090 68.868 0.221 0.000 0.976 373 T HN -0.262 nan 8.240 nan 0.000 0.441 374 V N 4.058 123.941 119.914 -0.051 0.000 2.495 374 V HA 0.546 4.618 4.120 -0.081 0.000 0.298 374 V C -0.500 175.547 176.094 -0.078 0.000 1.031 374 V CA -0.818 61.430 62.300 -0.087 0.000 0.871 374 V CB 1.625 33.422 31.823 -0.043 0.000 0.988 374 V HN 0.798 nan 8.190 nan 0.000 0.432 375 I N 3.793 124.226 120.570 -0.227 0.000 2.354 375 I HA 0.447 4.569 4.170 -0.081 0.000 0.286 375 I C 0.205 176.237 176.117 -0.140 0.000 1.007 375 I CA 0.344 61.490 61.300 -0.257 0.000 1.167 375 I CB 1.726 39.271 38.000 -0.760 0.000 1.320 375 I HN 0.633 nan 8.210 nan 0.000 0.458 376 S N 5.137 120.835 115.700 -0.004 0.000 2.537 376 S HA 0.496 4.917 4.470 -0.081 0.000 0.301 376 S C -0.348 174.325 174.600 0.121 0.000 1.092 376 S CA -0.790 57.472 58.200 0.104 0.000 1.048 376 S CB 0.981 64.277 63.200 0.160 0.000 1.053 376 S HN 0.658 nan 8.310 nan 0.000 0.501 377 E N 1.962 122.256 120.200 0.157 0.000 2.392 377 E HA 0.555 4.856 4.350 -0.081 0.000 0.256 377 E C -0.080 176.539 176.600 0.032 0.000 1.145 377 E CA -0.433 56.007 56.400 0.067 0.000 0.929 377 E CB 0.651 30.284 29.700 -0.113 0.000 0.998 377 E HN 0.554 nan 8.360 nan 0.000 0.442 378 A N 1.675 124.513 122.820 0.030 0.000 2.573 378 A HA 0.175 4.446 4.320 -0.081 0.000 0.269 378 A C 0.904 178.444 177.584 -0.073 0.000 0.901 378 A CA -0.277 51.755 52.037 -0.008 0.000 1.066 378 A CB -0.166 18.849 19.000 0.025 0.000 1.221 378 A HN 0.609 nan 8.150 nan 0.000 0.483 379 T N -0.573 113.901 114.554 -0.132 0.000 2.708 379 T HA -0.131 4.170 4.350 -0.081 0.000 0.266 379 T C 0.709 175.149 174.700 -0.433 0.000 1.037 379 T CA 1.725 63.614 62.100 -0.353 0.000 1.146 379 T CB -0.385 68.075 68.868 -0.680 0.000 0.865 379 T HN 0.520 nan 8.240 nan 0.000 0.435 380 Y N 1.188 121.308 120.300 -0.300 0.000 2.867 380 Y HA 0.485 4.986 4.550 -0.081 0.000 0.351 380 Y C 1.763 177.552 175.900 -0.184 0.000 1.046 380 Y CA -1.198 56.770 58.100 -0.220 0.000 1.520 380 Y CB -0.223 38.136 38.460 -0.169 0.000 1.337 380 Y HN 0.190 nan 8.280 nan 0.000 0.525 381 G N -0.442 108.307 108.800 -0.083 0.000 2.712 381 G HA2 -0.132 3.779 3.960 -0.081 0.000 0.212 381 G HA3 -0.132 3.779 3.960 -0.081 0.000 0.212 381 G C 0.720 175.572 174.900 -0.080 0.000 1.142 381 G CA -0.173 44.891 45.100 -0.061 0.000 0.789 381 G HN 0.211 nan 8.290 nan 0.000 0.535 382 N N 0.713 119.346 118.700 -0.111 0.000 2.454 382 N HA 0.133 4.824 4.740 -0.081 0.000 0.254 382 N C 1.628 177.050 175.510 -0.148 0.000 1.228 382 N CA 0.531 53.516 53.050 -0.108 0.000 0.900 382 N CB 1.310 39.731 38.487 -0.111 0.000 1.089 382 N HN 0.071 nan 8.380 nan 0.000 0.449 383 A N 3.286 126.048 122.820 -0.098 0.000 2.009 383 A HA -0.247 4.025 4.320 -0.081 0.000 0.222 383 A C 1.817 179.285 177.584 -0.195 0.000 1.175 383 A CA 1.841 53.824 52.037 -0.091 0.000 0.651 383 A CB -0.552 18.445 19.000 -0.005 0.000 0.815 383 A HN 0.878 nan 8.150 nan 0.000 0.459 384 N N -0.963 117.633 118.700 -0.173 0.000 2.422 384 N HA 0.179 4.870 4.740 -0.081 0.000 0.181 384 N C 0.690 176.037 175.510 -0.271 0.000 1.080 384 N CA 0.446 53.428 53.050 -0.114 0.000 0.893 384 N CB -0.085 38.383 38.487 -0.031 0.000 0.973 384 N HN 0.382 nan 8.380 nan 0.000 0.456 385 A N 0.764 123.306 122.820 -0.463 0.000 3.260 385 A HA 0.284 4.555 4.320 -0.081 0.000 0.268 385 A C -0.780 176.667 177.584 -0.228 0.000 1.491 385 A CA -0.500 51.409 52.037 -0.215 0.000 1.181 385 A CB -0.765 18.174 19.000 -0.102 0.000 1.137 385 A HN 0.132 nan 8.150 nan 0.000 0.642 386 F N 0.424 120.453 119.950 0.132 0.000 2.380 386 F HA 0.455 4.934 4.527 -0.080 0.000 0.325 386 F C 1.031 176.888 175.800 0.095 0.000 1.136 386 F CA -0.280 57.774 58.000 0.090 0.000 1.171 386 F CB 0.887 39.925 39.000 0.063 0.000 1.230 386 F HN 0.568 nan 8.300 nan 0.000 0.554 387 Q N 1.969 121.897 119.800 0.214 0.000 2.413 387 Q HA 0.578 4.869 4.340 -0.081 0.000 0.276 387 Q C -3.021 173.036 176.000 0.095 0.000 1.099 387 Q CA -2.228 53.648 55.803 0.121 0.000 0.814 387 Q CB 1.966 30.690 28.738 -0.023 0.000 1.379 387 Q HN 0.311 nan 8.270 nan 0.000 0.436 388 P HA 0.086 nan 4.420 nan 0.000 0.269 388 P C -0.526 176.775 177.300 0.001 0.000 1.209 388 P CA -0.014 63.119 63.100 0.054 0.000 0.776 388 P CB 0.523 32.271 31.700 0.081 0.000 0.876 389 A N 2.951 125.772 122.820 0.001 0.000 2.561 389 A HA -0.033 4.238 4.320 -0.081 0.000 0.234 389 A C 1.735 179.293 177.584 -0.043 0.000 1.055 389 A CA -0.015 52.010 52.037 -0.020 0.000 0.756 389 A CB -0.608 18.385 19.000 -0.012 0.000 0.986 389 A HN 0.860 nan 8.150 nan 0.000 0.505 390 L N 2.773 123.958 121.223 -0.064 0.000 2.030 390 L HA -0.262 4.030 4.340 -0.081 0.000 0.222 390 L C 2.330 179.177 176.870 -0.038 0.000 1.082 390 L CA 2.914 57.704 54.840 -0.084 0.000 0.785 390 L CB -0.500 41.526 42.059 -0.055 0.000 0.895 390 L HN 0.617 nan 8.230 nan 0.000 0.439 391 K N -0.361 120.033 120.400 -0.010 0.000 2.057 391 K HA -0.193 4.078 4.320 -0.081 0.000 0.207 391 K C 1.814 178.433 176.600 0.033 0.000 1.049 391 K CA 1.896 58.192 56.287 0.014 0.000 0.931 391 K CB -0.908 31.598 32.500 0.009 0.000 0.714 391 K HN 0.714 nan 8.250 nan 0.000 0.440 392 D N -0.356 120.061 120.400 0.027 0.000 2.178 392 D HA 0.017 4.608 4.640 -0.081 0.000 0.202 392 D C 1.829 178.188 176.300 0.100 0.000 0.974 392 D CA 1.340 55.371 54.000 0.051 0.000 0.841 392 D CB -0.348 40.475 40.800 0.038 0.000 0.953 392 D HN 0.434 nan 8.370 nan 0.000 0.478 393 A N 0.976 123.833 122.820 0.062 0.000 1.930 393 A HA -0.165 4.106 4.320 -0.081 0.000 0.217 393 A C 2.066 179.787 177.584 0.229 0.000 1.175 393 A CA 1.150 53.242 52.037 0.092 0.000 0.627 393 A CB -0.357 18.522 19.000 -0.201 0.000 0.815 393 A HN 0.164 nan 8.150 nan 0.000 0.443 394 E N -0.455 119.853 120.200 0.181 0.000 2.031 394 E HA -0.171 4.130 4.350 -0.081 0.000 0.193 394 E C 2.240 178.956 176.600 0.194 0.000 0.994 394 E CA 1.451 57.993 56.400 0.237 0.000 0.800 394 E CB -0.158 29.637 29.700 0.158 0.000 0.752 394 E HN 0.396 nan 8.360 nan 0.000 0.447 395 K N 0.081 120.570 120.400 0.147 0.000 2.063 395 K HA -0.217 4.054 4.320 -0.081 0.000 0.208 395 K C 1.991 178.700 176.600 0.182 0.000 1.048 395 K CA 1.887 58.249 56.287 0.125 0.000 0.928 395 K CB -0.629 31.920 32.500 0.080 0.000 0.713 395 K HN 0.452 nan 8.250 nan 0.000 0.442 396 H N -1.223 117.906 119.070 0.098 0.000 2.293 396 H HA -0.104 4.403 4.556 -0.081 0.000 0.300 396 H C 2.209 177.608 175.328 0.118 0.000 1.082 396 H CA 1.639 57.751 56.048 0.106 0.000 1.308 396 H CB -0.094 29.741 29.762 0.123 0.000 1.375 396 H HN 0.192 nan 8.280 nan 0.000 0.495 397 L N 1.281 122.650 121.223 0.244 0.000 2.079 397 L HA -0.216 4.075 4.340 -0.081 0.000 0.210 397 L C 2.263 179.189 176.870 0.095 0.000 1.081 397 L CA 1.635 56.545 54.840 0.117 0.000 0.752 397 L CB -0.586 41.546 42.059 0.122 0.000 0.896 397 L HN 0.393 nan 8.230 nan 0.000 0.433 398 Q N -1.901 117.968 119.800 0.115 0.000 2.079 398 Q HA -0.177 4.114 4.340 -0.081 0.000 0.200 398 Q C 2.127 178.169 176.000 0.070 0.000 0.974 398 Q CA 1.538 57.385 55.803 0.074 0.000 0.840 398 Q CB -0.167 28.613 28.738 0.069 0.000 0.898 398 Q HN 0.440 nan 8.270 nan 0.000 0.430 399 M N -0.156 119.506 119.600 0.104 0.000 2.132 399 M HA -0.116 4.315 4.480 -0.081 0.000 0.263 399 M C 2.262 178.618 176.300 0.093 0.000 1.065 399 M CA 1.085 56.441 55.300 0.093 0.000 1.122 399 M CB -0.604 32.059 32.600 0.105 0.000 1.365 399 M HN 0.098 nan 8.290 nan 0.000 0.411 400 V N -0.329 119.660 119.914 0.125 0.000 2.343 400 V HA -0.198 3.873 4.120 -0.081 0.000 0.247 400 V C 2.546 178.660 176.094 0.032 0.000 1.051 400 V CA 1.335 63.685 62.300 0.084 0.000 1.036 400 V CB -0.634 31.228 31.823 0.065 0.000 0.654 400 V HN 0.201 nan 8.190 nan 0.000 0.451 401 V N -0.229 119.695 119.914 0.018 0.000 2.379 401 V HA -0.226 3.845 4.120 -0.081 0.000 0.245 401 V C 2.422 178.511 176.094 -0.008 0.000 1.044 401 V CA 2.068 64.363 62.300 -0.009 0.000 1.036 401 V CB -0.619 31.192 31.823 -0.021 0.000 0.664 401 V HN 0.532 nan 8.190 nan 0.000 0.453 402 K N 0.403 120.806 120.400 0.006 0.000 2.009 402 K HA -0.240 4.031 4.320 -0.081 0.000 0.210 402 K C 2.060 178.660 176.600 0.001 0.000 1.049 402 K CA 2.004 58.291 56.287 0.001 0.000 0.929 402 K CB -0.219 32.288 32.500 0.011 0.000 0.714 402 K HN 0.430 nan 8.250 nan 0.000 0.440 403 N N 0.257 118.964 118.700 0.012 0.000 2.084 403 N HA -0.117 4.574 4.740 -0.081 0.000 0.190 403 N C 1.785 177.294 175.510 -0.000 0.000 1.030 403 N CA 1.764 54.820 53.050 0.011 0.000 0.849 403 N CB -0.844 37.658 38.487 0.025 0.000 1.012 403 N HN 0.236 nan 8.380 nan 0.000 0.423 404 T N 1.960 116.511 114.554 -0.005 0.000 2.720 404 T HA -0.061 4.240 4.350 -0.081 0.000 0.268 404 T C 1.837 176.517 174.700 -0.033 0.000 1.037 404 T CA 0.683 62.770 62.100 -0.021 0.000 1.144 404 T CB -0.006 68.843 68.868 -0.033 0.000 0.864 404 T HN 0.087 nan 8.240 nan 0.000 0.444 405 I N 1.205 121.756 120.570 -0.033 0.000 2.277 405 I HA 0.007 4.128 4.170 -0.081 0.000 0.243 405 I C 2.418 178.516 176.117 -0.031 0.000 1.094 405 I CA 1.007 62.284 61.300 -0.039 0.000 1.393 405 I CB -1.221 36.754 38.000 -0.041 0.000 1.078 405 I HN 0.322 nan 8.210 nan 0.000 0.417 406 E N 0.676 120.863 120.200 -0.022 0.000 2.267 406 E HA -0.208 4.093 4.350 -0.081 0.000 0.197 406 E C 1.757 178.348 176.600 -0.016 0.000 0.998 406 E CA 0.642 57.032 56.400 -0.017 0.000 0.830 406 E CB -0.047 29.647 29.700 -0.011 0.000 0.751 406 E HN 0.482 nan 8.360 nan 0.000 0.491 407 R N -0.666 119.824 120.500 -0.017 0.000 2.427 407 R HA 0.139 4.430 4.340 -0.081 0.000 0.262 407 R C 0.943 177.229 176.300 -0.022 0.000 0.943 407 R CA 0.726 56.817 56.100 -0.015 0.000 1.081 407 R CB 0.359 30.653 30.300 -0.009 0.000 1.166 407 R HN 0.105 nan 8.270 nan 0.000 0.534 408 G N 0.037 108.819 108.800 -0.030 0.000 2.176 408 G HA2 -0.264 3.647 3.960 -0.081 0.000 0.253 408 G HA3 -0.264 3.647 3.960 -0.081 0.000 0.253 408 G C 0.307 175.173 174.900 -0.057 0.000 0.979 408 G CA -0.061 45.017 45.100 -0.038 0.000 0.641 408 G HN 0.704 nan 8.290 nan 0.000 0.530 409 G N -0.251 108.511 108.800 -0.062 0.000 2.528 409 G HA2 0.745 4.656 3.960 -0.081 0.000 0.289 409 G HA3 0.745 4.656 3.960 -0.081 0.000 0.289 409 G C 0.244 175.067 174.900 -0.128 0.000 1.192 409 G CA -0.299 44.746 45.100 -0.092 0.000 0.921 409 G HN 1.331 nan 8.290 nan 0.000 0.512 410 I N -2.000 118.450 120.570 -0.200 0.000 2.603 410 I HA 0.799 4.920 4.170 -0.081 0.000 0.300 410 I C -0.246 175.761 176.117 -0.185 0.000 1.017 410 I CA -1.324 59.837 61.300 -0.231 0.000 1.098 410 I CB 2.419 40.181 38.000 -0.397 0.000 1.279 410 I HN 0.526 nan 8.210 nan 0.000 0.437 411 A N 6.070 128.809 122.820 -0.134 0.000 2.273 411 A HA 0.626 4.897 4.320 -0.081 0.000 0.320 411 A C -0.477 177.051 177.584 -0.093 0.000 1.358 411 A CA -0.520 51.459 52.037 -0.097 0.000 0.910 411 A CB 0.719 19.672 19.000 -0.077 0.000 1.159 411 A HN 0.562 nan 8.150 nan 0.000 0.526 412 V N 4.420 124.292 119.914 -0.070 0.000 2.461 412 V HA 0.309 4.380 4.120 -0.081 0.000 0.275 412 V C -0.017 176.018 176.094 -0.099 0.000 1.047 412 V CA 0.081 62.350 62.300 -0.052 0.000 0.955 412 V CB 0.884 32.744 31.823 0.062 0.000 0.988 412 V HN 0.701 nan 8.190 nan 0.000 0.471 413 I N 7.454 127.960 120.570 -0.108 0.000 2.495 413 I HA 0.323 4.444 4.170 -0.081 0.000 0.277 413 I C -2.416 173.635 176.117 -0.111 0.000 1.045 413 I CA -1.820 59.403 61.300 -0.128 0.000 1.135 413 I CB 2.013 39.944 38.000 -0.114 0.000 1.241 413 I HN 0.412 nan 8.210 nan 0.000 0.469 414 P HA 0.282 nan 4.420 nan 0.000 0.269 414 P C -0.593 176.630 177.300 -0.127 0.000 1.209 414 P CA 0.126 63.155 63.100 -0.117 0.000 0.776 414 P CB 1.720 33.350 31.700 -0.116 0.000 0.876 415 A N 1.948 124.657 122.820 -0.186 0.000 2.610 415 A HA 0.668 4.939 4.320 -0.081 0.000 0.291 415 A C -1.317 176.090 177.584 -0.295 0.000 1.086 415 A CA -0.604 51.338 52.037 -0.158 0.000 0.677 415 A CB 0.641 19.622 19.000 -0.032 0.000 1.278 415 A HN 0.285 nan 8.150 nan 0.000 0.414 416 F N 0.552 120.541 119.950 0.065 0.000 2.370 416 F HA 0.534 5.012 4.527 -0.082 0.000 0.324 416 F C 1.760 177.613 175.800 0.088 0.000 1.116 416 F CA 0.590 58.638 58.000 0.080 0.000 1.123 416 F CB 1.398 40.457 39.000 0.098 0.000 1.238 416 F HN 0.783 nan 8.300 nan 0.000 0.536 417 A N 1.328 124.317 122.820 0.282 0.000 1.892 417 A HA -0.060 4.211 4.320 -0.081 0.000 0.218 417 A C 0.640 178.330 177.584 0.176 0.000 1.188 417 A CA 1.876 54.022 52.037 0.182 0.000 0.631 417 A CB -0.515 18.583 19.000 0.162 0.000 0.822 417 A HN 0.478 nan 8.150 nan 0.000 0.447 418 V N -2.088 117.975 119.914 0.248 0.000 2.656 418 V HA 0.646 4.717 4.120 -0.081 0.000 0.307 418 V C 0.476 176.751 176.094 0.301 0.000 1.051 418 V CA 0.770 63.206 62.300 0.228 0.000 0.893 418 V CB 1.041 32.964 31.823 0.167 0.000 0.999 418 V HN 1.626 nan 8.190 nan 0.000 0.426 419 G N 6.692 115.649 108.800 0.262 0.000 2.130 419 G HA2 -0.181 3.730 3.960 -0.081 0.000 0.222 419 G HA3 -0.181 3.730 3.960 -0.081 0.000 0.222 419 G C 0.718 175.777 174.900 0.264 0.000 1.694 419 G CA 0.238 45.496 45.100 0.263 0.000 1.432 419 G HN 0.732 nan 8.290 nan 0.000 0.476 420 R N 1.520 122.208 120.500 0.313 0.000 2.153 420 R HA 0.143 4.435 4.340 -0.081 0.000 0.218 420 R C 2.999 179.391 176.300 0.152 0.000 1.072 420 R CA 1.847 58.109 56.100 0.270 0.000 0.990 420 R CB -0.243 30.239 30.300 0.303 0.000 0.889 420 R HN 0.545 nan 8.270 nan 0.000 0.452 421 S N 0.991 116.765 115.700 0.124 0.000 2.356 421 S HA -0.198 4.223 4.470 -0.081 0.000 0.223 421 S C 1.920 176.526 174.600 0.010 0.000 1.032 421 S CA 0.900 59.123 58.200 0.038 0.000 1.005 421 S CB -0.172 63.044 63.200 0.028 0.000 0.867 421 S HN 0.180 nan 8.310 nan 0.000 0.449 422 Q N 1.230 121.040 119.800 0.018 0.000 2.046 422 Q HA 0.065 4.356 4.340 -0.081 0.000 0.200 422 Q C 2.361 178.443 176.000 0.137 0.000 0.975 422 Q CA 1.590 57.387 55.803 -0.010 0.000 0.836 422 Q CB -0.359 28.299 28.738 -0.133 0.000 0.896 422 Q HN 0.653 nan 8.270 nan 0.000 0.428 423 E N -0.290 120.008 120.200 0.164 0.000 2.118 423 E HA -0.166 4.135 4.350 -0.081 0.000 0.195 423 E C 1.933 178.639 176.600 0.176 0.000 0.992 423 E CA 1.329 57.864 56.400 0.225 0.000 0.804 423 E CB 0.065 29.981 29.700 0.359 0.000 0.741 423 E HN 0.171 nan 8.360 nan 0.000 0.458 424 V N 1.115 121.041 119.914 0.020 0.000 2.343 424 V HA -0.285 3.786 4.120 -0.081 0.000 0.247 424 V C 2.326 178.431 176.094 0.018 0.000 1.051 424 V CA 1.644 63.847 62.300 -0.162 0.000 1.036 424 V CB -0.402 31.274 31.823 -0.245 0.000 0.654 424 V HN 0.302 nan 8.190 nan 0.000 0.451 425 M N -0.790 118.866 119.600 0.094 0.000 2.159 425 M HA -0.160 4.271 4.480 -0.081 0.000 0.263 425 M C 2.136 178.635 176.300 0.333 0.000 1.063 425 M CA 2.019 57.460 55.300 0.236 0.000 1.110 425 M CB -0.502 32.096 32.600 -0.004 0.000 1.374 425 M HN 0.247 nan 8.290 nan 0.000 0.411 426 I N -0.700 120.000 120.570 0.215 0.000 2.315 426 I HA -0.228 3.894 4.170 -0.081 0.000 0.248 426 I C 2.250 178.431 176.117 0.105 0.000 1.117 426 I CA 0.832 62.198 61.300 0.110 0.000 1.404 426 I CB -0.231 37.785 38.000 0.026 0.000 1.071 426 I HN 0.057 nan 8.210 nan 0.000 0.419 427 V N 0.877 120.867 119.914 0.127 0.000 2.307 427 V HA -0.253 3.818 4.120 -0.081 0.000 0.245 427 V C 2.328 178.468 176.094 0.077 0.000 1.045 427 V CA 1.647 64.015 62.300 0.114 0.000 1.024 427 V CB -0.375 31.546 31.823 0.163 0.000 0.651 427 V HN 0.336 nan 8.190 nan 0.000 0.449 428 L N 0.265 121.540 121.223 0.087 0.000 2.005 428 L HA -0.200 4.092 4.340 -0.081 0.000 0.207 428 L C 2.701 179.569 176.870 -0.003 0.000 1.072 428 L CA 2.107 56.976 54.840 0.047 0.000 0.744 428 L CB -0.769 41.339 42.059 0.082 0.000 0.895 428 L HN 0.508 nan 8.230 nan 0.000 0.433 429 E N 0.778 120.996 120.200 0.030 0.000 2.085 429 E HA -0.316 3.985 4.350 -0.081 0.000 0.194 429 E C 1.927 178.493 176.600 -0.058 0.000 0.994 429 E CA 1.956 58.301 56.400 -0.092 0.000 0.801 429 E CB -0.331 29.366 29.700 -0.005 0.000 0.743 429 E HN 0.502 nan 8.360 nan 0.000 0.453 430 E N 0.043 120.237 120.200 -0.010 0.000 2.072 430 E HA -0.148 4.153 4.350 -0.081 0.000 0.191 430 E C 1.871 178.461 176.600 -0.017 0.000 0.985 430 E CA 1.450 57.842 56.400 -0.014 0.000 0.801 430 E CB -0.065 29.637 29.700 0.004 0.000 0.750 430 E HN 0.352 nan 8.360 nan 0.000 0.452 431 S N 0.794 116.489 115.700 -0.009 0.000 2.356 431 S HA -0.133 4.288 4.470 -0.081 0.000 0.223 431 S C 2.007 176.589 174.600 -0.031 0.000 1.032 431 S CA 1.090 59.285 58.200 -0.009 0.000 1.005 431 S CB -0.251 62.950 63.200 0.003 0.000 0.867 431 S HN 0.305 nan 8.310 nan 0.000 0.449 432 I N 1.361 121.897 120.570 -0.057 0.000 2.208 432 I HA -0.212 3.909 4.170 -0.081 0.000 0.245 432 I C 2.795 178.871 176.117 -0.069 0.000 1.097 432 I CA 1.273 62.526 61.300 -0.077 0.000 1.363 432 I CB -0.398 37.526 38.000 -0.126 0.000 1.051 432 I HN 0.247 nan 8.210 nan 0.000 0.413 433 R N 1.764 122.224 120.500 -0.067 0.000 2.081 433 R HA -0.165 4.126 4.340 -0.081 0.000 0.235 433 R C 1.642 177.919 176.300 -0.039 0.000 1.131 433 R CA 1.502 57.568 56.100 -0.056 0.000 0.960 433 R CB 0.017 30.286 30.300 -0.052 0.000 0.856 433 R HN 0.243 nan 8.270 nan 0.000 0.436 434 K N -0.541 119.840 120.400 -0.030 0.000 2.504 434 K HA 0.142 4.413 4.320 -0.081 0.000 0.199 434 K C 0.300 176.887 176.600 -0.020 0.000 1.028 434 K CA 0.467 56.742 56.287 -0.021 0.000 1.164 434 K CB 0.669 33.161 32.500 -0.013 0.000 0.877 434 K HN 0.440 nan 8.250 nan 0.000 0.508 435 G N 1.453 110.236 108.800 -0.027 0.000 2.323 435 G HA2 -0.246 3.666 3.960 -0.081 0.000 0.292 435 G HA3 -0.246 3.666 3.960 -0.081 0.000 0.292 435 G C 0.331 175.220 174.900 -0.019 0.000 1.040 435 G CA 0.061 45.146 45.100 -0.026 0.000 0.942 435 G HN 0.307 nan 8.290 nan 0.000 0.506 436 L N -1.132 120.081 121.223 -0.017 0.000 2.642 436 L HA 0.567 4.859 4.340 -0.081 0.000 0.233 436 L C 1.176 178.042 176.870 -0.006 0.000 1.077 436 L CA 0.458 55.294 54.840 -0.006 0.000 0.879 436 L CB 0.384 42.444 42.059 0.001 0.000 1.151 436 L HN 0.385 nan 8.230 nan 0.000 0.495 437 I N -0.401 120.158 120.570 -0.018 0.000 2.797 437 I HA 0.373 4.495 4.170 -0.081 0.000 0.307 437 I C -2.242 173.853 176.117 -0.037 0.000 1.033 437 I CA -2.085 59.200 61.300 -0.024 0.000 1.071 437 I CB 1.896 39.878 38.000 -0.031 0.000 1.255 437 I HN -0.144 nan 8.210 nan 0.000 0.445 438 P HA 0.143 nan 4.420 nan 0.000 0.278 438 P C -1.247 176.015 177.300 -0.064 0.000 1.238 438 P CA -0.553 62.520 63.100 -0.046 0.000 0.794 438 P CB 0.383 32.059 31.700 -0.040 0.000 0.955 439 E N 0.850 121.010 120.200 -0.068 0.000 2.406 439 E HA 0.263 4.565 4.350 -0.081 0.000 0.258 439 E C -0.397 176.148 176.600 -0.092 0.000 1.043 439 E CA 0.097 56.444 56.400 -0.088 0.000 0.929 439 E CB 0.343 29.994 29.700 -0.082 0.000 0.969 439 E HN 0.114 nan 8.360 nan 0.000 0.462 440 V N 4.656 124.498 119.914 -0.119 0.000 3.147 440 V HA 0.282 4.353 4.120 -0.081 0.000 0.299 440 V C -2.553 173.429 176.094 -0.186 0.000 1.302 440 V CA -1.962 60.265 62.300 -0.121 0.000 1.015 440 V CB 2.806 34.574 31.823 -0.092 0.000 1.086 440 V HN 0.529 nan 8.190 nan 0.000 0.437 441 P HA 0.263 nan 4.420 nan 0.000 0.276 441 P C -0.824 176.188 177.300 -0.479 0.000 1.243 441 P CA 0.065 62.898 63.100 -0.445 0.000 0.768 441 P CB 1.027 32.334 31.700 -0.656 0.000 0.856 442 V N 5.716 125.401 119.914 -0.382 0.000 2.288 442 V HA 0.148 4.219 4.120 -0.081 0.000 0.266 442 V C 0.019 176.015 176.094 -0.165 0.000 1.048 442 V CA -0.496 61.701 62.300 -0.172 0.000 0.842 442 V CB -1.115 30.723 31.823 0.025 0.000 1.064 442 V HN 0.377 nan 8.190 nan 0.000 0.472 443 Y N 4.707 124.993 120.300 -0.023 0.000 2.336 443 Y HA 0.515 5.016 4.550 -0.082 0.000 0.331 443 Y C 0.360 176.234 175.900 -0.043 0.000 1.211 443 Y CA -0.507 57.568 58.100 -0.043 0.000 1.346 443 Y CB 0.710 39.125 38.460 -0.076 0.000 1.271 443 Y HN 0.391 nan 8.280 nan 0.000 0.538 444 L N 3.792 125.090 121.223 0.124 0.000 2.406 444 L HA 0.401 4.692 4.340 -0.081 0.000 0.270 444 L C -1.106 175.825 176.870 0.103 0.000 0.982 444 L CA -0.597 54.288 54.840 0.074 0.000 0.843 444 L CB 1.561 43.647 42.059 0.045 0.000 1.225 444 L HN 0.589 nan 8.230 nan 0.000 0.412 445 D N 1.819 122.284 120.400 0.108 0.000 2.527 445 D HA 0.578 5.169 4.640 -0.081 0.000 0.233 445 D C 0.529 176.909 176.300 0.134 0.000 1.063 445 D CA 0.356 54.448 54.000 0.153 0.000 0.880 445 D CB 2.564 43.520 40.800 0.261 0.000 1.457 445 D HN 0.675 nan 8.370 nan 0.000 0.475 446 G N 3.339 112.217 108.800 0.131 0.000 2.291 446 G HA2 -0.168 3.743 3.960 -0.081 0.000 0.271 446 G HA3 -0.168 3.743 3.960 -0.081 0.000 0.271 446 G C 0.775 175.740 174.900 0.109 0.000 1.099 446 G CA 0.347 45.514 45.100 0.111 0.000 0.919 446 G HN 0.574 nan 8.290 nan 0.000 0.496 447 M N -2.933 116.738 119.600 0.117 0.000 2.990 447 M HA -0.198 4.234 4.480 -0.081 0.000 0.206 447 M C 1.755 178.116 176.300 0.101 0.000 0.594 447 M CA 1.582 56.947 55.300 0.109 0.000 0.787 447 M CB -2.517 30.139 32.600 0.095 0.000 2.812 447 M HN 0.490 nan 8.290 nan 0.000 0.300 448 I N -0.583 120.053 120.570 0.109 0.000 2.163 448 I HA -0.310 3.811 4.170 -0.081 0.000 0.243 448 I C 2.323 178.476 176.117 0.061 0.000 1.085 448 I CA 2.424 63.768 61.300 0.074 0.000 1.347 448 I CB -0.341 37.697 38.000 0.064 0.000 1.044 448 I HN 0.624 nan 8.210 nan 0.000 0.408 449 W N 1.999 123.247 121.300 -0.088 0.000 2.355 449 W HA -0.271 4.340 4.660 -0.082 0.000 0.309 449 W C 2.460 178.922 176.519 -0.095 0.000 1.206 449 W CA 1.796 59.070 57.345 -0.118 0.000 1.284 449 W CB -0.072 29.351 29.460 -0.061 0.000 1.145 449 W HN 0.140 nan 8.180 nan 0.000 0.502 450 E N 1.069 121.234 120.200 -0.058 0.000 2.118 450 E HA -0.189 4.113 4.350 -0.081 0.000 0.195 450 E C 2.108 178.612 176.600 -0.161 0.000 0.992 450 E CA 2.283 58.595 56.400 -0.147 0.000 0.804 450 E CB -0.736 28.961 29.700 -0.004 0.000 0.741 450 E HN 0.179 nan 8.360 nan 0.000 0.458 451 A N -0.596 122.169 122.820 -0.092 0.000 1.972 451 A HA -0.151 4.121 4.320 -0.081 0.000 0.219 451 A C 2.396 179.930 177.584 -0.083 0.000 1.169 451 A CA 2.001 54.015 52.037 -0.039 0.000 0.635 451 A CB -0.839 18.175 19.000 0.023 0.000 0.810 451 A HN 0.366 nan 8.150 nan 0.000 0.446 452 T N 0.062 114.404 114.554 -0.354 0.000 2.812 452 T HA 0.098 4.399 4.350 -0.081 0.000 0.264 452 T C 2.286 176.654 174.700 -0.553 0.000 1.042 452 T CA 1.217 62.907 62.100 -0.683 0.000 1.140 452 T CB -0.454 67.842 68.868 -0.953 0.000 0.870 452 T HN 0.589 nan 8.240 nan 0.000 0.445 453 A N 1.571 124.025 122.820 -0.611 0.000 1.903 453 A HA -0.158 4.113 4.320 -0.081 0.000 0.219 453 A C 2.230 179.707 177.584 -0.178 0.000 1.191 453 A CA 1.670 53.444 52.037 -0.440 0.000 0.638 453 A CB -1.016 17.724 19.000 -0.434 0.000 0.823 453 A HN 0.532 nan 8.150 nan 0.000 0.451 454 I N -1.286 119.234 120.570 -0.083 0.000 2.335 454 I HA -0.291 3.830 4.170 -0.081 0.000 0.251 454 I C 2.318 178.504 176.117 0.115 0.000 1.129 454 I CA 1.577 62.892 61.300 0.025 0.000 1.402 454 I CB -0.483 37.536 38.000 0.031 0.000 1.069 454 I HN 0.401 nan 8.210 nan 0.000 0.424 455 H N 0.574 119.617 119.070 -0.045 0.000 2.352 455 H HA -0.143 4.364 4.556 -0.082 0.000 0.299 455 H C 2.298 177.668 175.328 0.069 0.000 1.097 455 H CA 1.488 57.564 56.048 0.046 0.000 1.311 455 H CB -0.535 29.225 29.762 -0.004 0.000 1.377 455 H HN 0.350 nan 8.280 nan 0.000 0.504 456 A N -0.410 122.483 122.820 0.121 0.000 2.076 456 A HA -0.169 4.102 4.320 -0.081 0.000 0.220 456 A C 2.269 179.855 177.584 0.003 0.000 1.160 456 A CA 2.020 54.096 52.037 0.066 0.000 0.653 456 A CB -0.650 18.353 19.000 0.005 0.000 0.801 456 A HN 0.434 nan 8.150 nan 0.000 0.455 457 T N -0.916 113.602 114.554 -0.061 0.000 3.081 457 T HA 0.055 4.356 4.350 -0.081 0.000 0.255 457 T C 0.328 174.774 174.700 -0.425 0.000 1.113 457 T CA 0.432 62.384 62.100 -0.247 0.000 1.082 457 T CB -0.199 68.459 68.868 -0.350 0.000 0.939 457 T HN 0.587 nan 8.240 nan 0.000 0.506 458 H N 0.878 119.974 119.070 0.044 0.000 2.336 458 H HA 0.214 4.721 4.556 -0.081 0.000 0.230 458 H C -1.886 173.540 175.328 0.164 0.000 1.426 458 H CA -1.745 54.368 56.048 0.109 0.000 1.359 458 H CB 1.089 30.883 29.762 0.052 0.000 1.555 458 H HN 0.213 nan 8.280 nan 0.000 0.512 459 P HA -0.161 nan 4.420 nan 0.000 0.216 459 P C 1.249 178.633 177.300 0.140 0.000 1.150 459 P CA 1.029 64.217 63.100 0.146 0.000 0.837 459 P CB 0.647 32.396 31.700 0.081 0.000 0.786 460 E N -1.375 118.891 120.200 0.111 0.000 2.333 460 E HA -0.153 4.148 4.350 -0.081 0.000 0.198 460 E C 1.268 177.772 176.600 -0.161 0.000 1.007 460 E CA 0.911 57.290 56.400 -0.034 0.000 0.845 460 E CB -0.796 28.828 29.700 -0.126 0.000 0.766 460 E HN 0.434 nan 8.360 nan 0.000 0.507 461 Y N -0.851 119.528 120.300 0.133 0.000 2.457 461 Y HA 0.216 4.717 4.550 -0.081 0.000 0.263 461 Y C 0.356 176.441 175.900 0.309 0.000 1.164 461 Y CA -0.190 58.010 58.100 0.167 0.000 1.274 461 Y CB 0.374 38.843 38.460 0.016 0.000 1.097 461 Y HN -0.098 nan 8.280 nan 0.000 0.523 462 L N 0.393 121.813 121.223 0.328 0.000 2.387 462 L HA 0.289 4.580 4.340 -0.081 0.000 0.266 462 L C 0.119 177.101 176.870 0.187 0.000 1.059 462 L CA -1.304 53.702 54.840 0.277 0.000 0.801 462 L CB 0.676 42.837 42.059 0.170 0.000 1.223 462 L HN 0.142 nan 8.230 nan 0.000 0.456 463 N N -0.141 118.642 118.700 0.138 0.000 2.354 463 N HA -0.005 4.686 4.740 -0.081 0.000 0.246 463 N C 0.318 175.859 175.510 0.051 0.000 1.285 463 N CA -0.303 52.802 53.050 0.092 0.000 0.925 463 N CB 0.161 38.692 38.487 0.073 0.000 1.174 463 N HN 0.435 nan 8.380 nan 0.000 0.478 464 N N -0.167 118.555 118.700 0.037 0.000 2.137 464 N HA -0.157 4.534 4.740 -0.081 0.000 0.190 464 N C 0.427 175.944 175.510 0.011 0.000 1.017 464 N CA 1.440 54.503 53.050 0.022 0.000 0.859 464 N CB -0.226 38.270 38.487 0.015 0.000 1.002 464 N HN 0.577 nan 8.380 nan 0.000 0.428 465 D N -0.116 120.286 120.400 0.003 0.000 2.137 465 D HA -0.038 4.553 4.640 -0.081 0.000 0.202 465 D C 2.007 178.294 176.300 -0.021 0.000 0.970 465 D CA 0.323 54.316 54.000 -0.011 0.000 0.837 465 D CB -0.196 40.594 40.800 -0.016 0.000 0.981 465 D HN 0.198 nan 8.370 nan 0.000 0.475 466 L N 0.607 121.816 121.223 -0.024 0.000 2.072 466 L HA -0.098 4.194 4.340 -0.081 0.000 0.205 466 L C 2.586 179.454 176.870 -0.004 0.000 1.079 466 L CA 0.807 55.624 54.840 -0.039 0.000 0.752 466 L CB -0.113 41.916 42.059 -0.051 0.000 0.906 466 L HN -0.030 nan 8.230 nan 0.000 0.436 467 R N 0.525 121.039 120.500 0.024 0.000 2.136 467 R HA -0.295 3.996 4.340 -0.081 0.000 0.242 467 R C 2.519 178.830 176.300 0.019 0.000 1.131 467 R CA 3.138 59.260 56.100 0.036 0.000 0.937 467 R CB -0.319 30.004 30.300 0.038 0.000 0.863 467 R HN 0.293 nan 8.270 nan 0.000 0.435 468 K N 0.274 120.679 120.400 0.007 0.000 2.147 468 K HA -0.082 4.189 4.320 -0.081 0.000 0.205 468 K C 2.021 178.617 176.600 -0.006 0.000 1.049 468 K CA 1.458 57.746 56.287 0.001 0.000 0.936 468 K CB -0.669 31.829 32.500 -0.002 0.000 0.722 468 K HN 0.080 nan 8.250 nan 0.000 0.446 469 L N 0.524 121.735 121.223 -0.020 0.000 2.056 469 L HA 0.108 4.399 4.340 -0.081 0.000 0.207 469 L C 1.847 178.702 176.870 -0.026 0.000 1.078 469 L CA 1.165 55.983 54.840 -0.037 0.000 0.749 469 L CB -0.984 41.029 42.059 -0.076 0.000 0.901 469 L HN 0.693 nan 8.230 nan 0.000 0.433 477 P HA 0.032 nan 4.420 nan 0.000 0.213 477 P C 1.274 178.640 177.300 0.111 0.000 1.170 477 P CA 1.194 64.215 63.100 -0.132 0.000 0.898 477 P CB 0.011 31.451 31.700 -0.434 0.000 0.787 478 F N -1.060 119.013 119.950 0.205 0.000 2.451 478 F HA -0.010 4.468 4.527 -0.081 0.000 0.299 478 F C 1.860 177.909 175.800 0.415 0.000 1.101 478 F CA 0.589 58.748 58.000 0.266 0.000 1.436 478 F CB -1.216 37.807 39.000 0.039 0.000 1.074 478 F HN -0.130 nan 8.300 nan 0.000 0.553 479 L N -0.670 120.809 121.223 0.427 0.000 2.688 479 L HA 0.128 4.419 4.340 -0.081 0.000 0.234 479 L C 1.031 178.040 176.870 0.231 0.000 1.192 479 L CA -0.189 54.858 54.840 0.344 0.000 0.984 479 L CB -0.563 41.627 42.059 0.218 0.000 1.232 479 L HN -0.041 nan 8.230 nan 0.000 0.465 480 S N 0.168 116.003 115.700 0.225 0.000 2.562 480 S HA -0.052 4.369 4.470 -0.081 0.000 0.281 480 S C 1.405 175.969 174.600 -0.060 0.000 1.333 480 S CA -0.225 57.970 58.200 -0.009 0.000 1.052 480 S CB 0.947 64.007 63.200 -0.233 0.000 0.884 480 S HN 0.387 nan 8.310 nan 0.000 0.506 481 E N 1.903 122.048 120.200 -0.090 0.000 2.171 481 E HA -0.209 4.092 4.350 -0.081 0.000 0.197 481 E C 2.169 178.658 176.600 -0.184 0.000 0.997 481 E CA 1.838 58.176 56.400 -0.103 0.000 0.810 481 E CB -0.328 29.317 29.700 -0.092 0.000 0.738 481 E HN 0.948 nan 8.360 nan 0.000 0.467 482 C N 0.253 119.367 119.300 -0.309 0.000 2.413 482 C HA -0.091 4.320 4.460 -0.081 0.000 0.276 482 C C 1.338 176.088 174.990 -0.400 0.000 1.248 482 C CA -0.407 58.363 59.018 -0.412 0.000 1.742 482 C CB -1.525 25.873 27.740 -0.570 0.000 2.017 482 C HN 0.049 nan 8.230 nan 0.000 0.481 483 F N 2.692 122.549 119.950 -0.155 0.000 2.456 483 F HA 0.463 4.942 4.527 -0.081 0.000 0.358 483 F C 0.693 176.296 175.800 -0.328 0.000 1.095 483 F CA 0.075 57.947 58.000 -0.214 0.000 1.216 483 F CB 0.381 39.298 39.000 -0.139 0.000 1.125 483 F HN 0.119 nan 8.300 nan 0.000 0.549 484 K N 4.721 125.024 120.400 -0.162 0.000 2.535 484 K HA 0.415 4.686 4.320 -0.081 0.000 0.253 484 K C -2.899 173.609 176.600 -0.153 0.000 0.953 484 K CA -2.096 54.064 56.287 -0.211 0.000 0.863 484 K CB 1.788 34.149 32.500 -0.233 0.000 1.111 484 K HN 0.199 nan 8.250 nan 0.000 0.431 485 P HA 0.307 nan 4.420 nan 0.000 0.276 485 P C -0.752 176.531 177.300 -0.028 0.000 1.244 485 P CA -0.763 62.204 63.100 -0.222 0.000 0.801 485 P CB 1.049 32.432 31.700 -0.528 0.000 1.006 486 V N 0.417 120.361 119.914 0.050 0.000 2.697 486 V HA 0.414 4.485 4.120 -0.081 0.000 0.300 486 V C -1.135 175.016 176.094 0.096 0.000 1.115 486 V CA -0.206 62.143 62.300 0.083 0.000 0.912 486 V CB 1.880 33.777 31.823 0.124 0.000 1.024 486 V HN 0.475 nan 8.190 nan 0.000 0.431 487 D N 2.837 123.286 120.400 0.082 0.000 2.335 487 D HA 0.105 4.696 4.640 -0.081 0.000 0.284 487 D C 0.990 177.337 176.300 0.078 0.000 1.096 487 D CA 0.592 54.646 54.000 0.090 0.000 0.844 487 D CB 1.280 42.139 40.800 0.099 0.000 1.454 487 D HN 0.690 nan 8.370 nan 0.000 0.526 488 S N 1.344 117.082 115.700 0.064 0.000 2.642 488 S HA -0.151 4.270 4.470 -0.081 0.000 0.308 488 S C 1.412 176.048 174.600 0.061 0.000 1.255 488 S CA 0.003 58.239 58.200 0.059 0.000 1.057 488 S CB 0.347 63.567 63.200 0.033 0.000 0.785 488 S HN 0.287 nan 8.310 nan 0.000 0.500 489 H N 4.174 123.238 119.070 -0.009 0.000 2.389 489 H HA -0.030 4.478 4.556 -0.081 0.000 0.299 489 H C 1.427 176.732 175.328 -0.038 0.000 1.081 489 H CA 1.787 57.815 56.048 -0.034 0.000 1.345 489 H CB 0.024 29.762 29.762 -0.039 0.000 1.393 489 H HN 0.792 nan 8.280 nan 0.000 0.520 490 E N 0.881 120.975 120.200 -0.176 0.000 2.118 490 E HA -0.132 4.169 4.350 -0.081 0.000 0.195 490 E C 2.355 178.846 176.600 -0.181 0.000 0.992 490 E CA 0.950 57.224 56.400 -0.210 0.000 0.804 490 E CB -0.299 29.370 29.700 -0.051 0.000 0.741 490 E HN 0.598 nan 8.360 nan 0.000 0.458 491 A N 1.521 124.278 122.820 -0.105 0.000 1.930 491 A HA -0.164 4.107 4.320 -0.081 0.000 0.217 491 A C 2.216 179.742 177.584 -0.097 0.000 1.175 491 A CA 1.422 53.418 52.037 -0.067 0.000 0.627 491 A CB -0.481 18.512 19.000 -0.010 0.000 0.815 491 A HN 0.120 nan 8.150 nan 0.000 0.443 492 R N -0.615 119.813 120.500 -0.120 0.000 2.096 492 R HA -0.202 4.089 4.340 -0.081 0.000 0.240 492 R C 2.257 178.439 176.300 -0.197 0.000 1.139 492 R CA 1.915 57.934 56.100 -0.135 0.000 0.952 492 R CB -0.246 29.937 30.300 -0.195 0.000 0.854 492 R HN 0.500 nan 8.270 nan 0.000 0.436 493 Q N 0.350 119.983 119.800 -0.278 0.000 2.170 493 Q HA -0.204 4.088 4.340 -0.081 0.000 0.203 493 Q C 1.883 177.798 176.000 -0.142 0.000 0.976 493 Q CA 1.441 57.102 55.803 -0.237 0.000 0.858 493 Q CB -0.162 28.406 28.738 -0.283 0.000 0.907 493 Q HN 0.394 nan 8.270 nan 0.000 0.433 494 K N 0.678 121.006 120.400 -0.120 0.000 2.148 494 K HA -0.076 4.195 4.320 -0.081 0.000 0.204 494 K C 2.011 178.573 176.600 -0.063 0.000 1.050 494 K CA 0.601 56.843 56.287 -0.074 0.000 0.942 494 K CB -0.012 32.454 32.500 -0.055 0.000 0.724 494 K HN 0.098 nan 8.250 nan 0.000 0.446 495 I N 0.820 121.327 120.570 -0.105 0.000 2.252 495 I HA -0.261 3.860 4.170 -0.081 0.000 0.245 495 I C 2.152 178.319 176.117 0.083 0.000 1.102 495 I CA 1.035 62.264 61.300 -0.117 0.000 1.385 495 I CB -0.106 37.730 38.000 -0.273 0.000 1.064 495 I HN 0.157 nan 8.210 nan 0.000 0.414 496 I N 0.008 120.601 120.570 0.037 0.000 2.163 496 I HA -0.291 3.830 4.170 -0.081 0.000 0.240 496 I C 2.542 178.666 176.117 0.012 0.000 1.081 496 I CA 1.373 62.664 61.300 -0.015 0.000 1.353 496 I CB -0.285 37.588 38.000 -0.212 0.000 1.054 496 I HN 0.199 nan 8.210 nan 0.000 0.407 497 Q N 0.678 120.463 119.800 -0.025 0.000 2.167 497 Q HA -0.053 4.239 4.340 -0.081 0.000 0.202 497 Q C 0.370 176.382 176.000 0.019 0.000 0.970 497 Q CA 0.994 56.788 55.803 -0.015 0.000 0.855 497 Q CB 0.022 28.740 28.738 -0.035 0.000 0.911 497 Q HN 0.367 nan 8.270 nan 0.000 0.438 498 N N 1.020 119.739 118.700 0.032 0.000 3.170 498 N HA 0.225 4.916 4.740 -0.081 0.000 0.305 498 N C -2.683 172.870 175.510 0.072 0.000 1.499 498 N CA -1.215 51.859 53.050 0.041 0.000 1.110 498 N CB 0.825 39.327 38.487 0.025 0.000 1.390 498 N HN 0.090 nan 8.380 nan 0.000 0.508 499 P HA 0.038 nan 4.420 nan 0.000 0.267 499 P C -0.377 176.938 177.300 0.025 0.000 1.200 499 P CA 0.299 63.470 63.100 0.118 0.000 0.772 499 P CB 0.702 32.520 31.700 0.197 0.000 0.855 500 Q N 2.319 122.105 119.800 -0.024 0.000 2.443 500 Q HA 0.305 4.596 4.340 -0.081 0.000 0.258 500 Q C -2.920 173.055 176.000 -0.042 0.000 0.967 500 Q CA -1.871 53.923 55.803 -0.015 0.000 0.951 500 Q CB 1.468 30.221 28.738 0.025 0.000 1.459 500 Q HN 0.175 nan 8.270 nan 0.000 0.415 501 P HA 0.005 nan 4.420 nan 0.000 0.261 501 P C -0.700 176.573 177.300 -0.046 0.000 1.183 501 P CA 0.154 63.212 63.100 -0.070 0.000 0.761 501 P CB 0.142 31.809 31.700 -0.054 0.000 0.785 502 C N 0.759 120.024 119.300 -0.059 0.000 3.260 502 C HA 0.680 5.092 4.460 -0.081 0.000 0.366 502 C C -0.976 173.987 174.990 -0.045 0.000 1.537 502 C CA -0.742 58.264 59.018 -0.019 0.000 1.160 502 C CB 0.651 28.475 27.740 0.140 0.000 1.760 502 C HN 0.317 nan 8.230 nan 0.000 0.432 503 V N 1.308 121.206 119.914 -0.026 0.000 2.604 503 V HA 0.612 4.683 4.120 -0.081 0.000 0.305 503 V C -0.552 175.545 176.094 0.005 0.000 1.043 503 V CA -0.303 61.975 62.300 -0.037 0.000 0.888 503 V CB 1.717 33.512 31.823 -0.047 0.000 0.995 503 V HN 0.744 nan 8.190 nan 0.000 0.429 504 I N 5.433 125.972 120.570 -0.053 0.000 2.411 504 I HA 0.337 4.458 4.170 -0.081 0.000 0.284 504 I C -1.123 174.928 176.117 -0.110 0.000 1.012 504 I CA -0.685 60.549 61.300 -0.110 0.000 1.119 504 I CB 1.630 39.434 38.000 -0.326 0.000 1.261 504 I HN 0.287 nan 8.210 nan 0.000 0.448 505 L N 6.108 127.296 121.223 -0.058 0.000 2.290 505 L HA 0.707 4.998 4.340 -0.081 0.000 0.284 505 L C 0.305 177.147 176.870 -0.047 0.000 1.078 505 L CA 0.077 54.887 54.840 -0.049 0.000 0.815 505 L CB 0.935 42.983 42.059 -0.018 0.000 1.162 505 L HN 0.740 nan 8.230 nan 0.000 0.435 506 A N 2.332 125.127 122.820 -0.041 0.000 2.606 506 A HA 0.745 5.016 4.320 -0.081 0.000 0.293 506 A C -0.504 177.081 177.584 0.002 0.000 1.082 506 A CA -0.505 51.542 52.037 0.017 0.000 0.685 506 A CB 1.368 20.406 19.000 0.063 0.000 1.284 506 A HN 0.460 nan 8.150 nan 0.000 0.408 507 T N 1.451 116.025 114.554 0.033 0.000 2.928 507 T HA 0.624 4.926 4.350 -0.081 0.000 0.284 507 T C 0.547 175.238 174.700 -0.015 0.000 1.008 507 T CA 0.310 62.398 62.100 -0.020 0.000 1.057 507 T CB 0.642 69.531 68.868 0.034 0.000 1.018 507 T HN 1.167 nan 8.240 nan 0.000 0.493 508 S N 1.353 117.008 115.700 -0.076 0.000 2.654 508 S HA 0.502 4.923 4.470 -0.081 0.000 0.283 508 S C 1.626 175.978 174.600 -0.414 0.000 1.180 508 S CA -0.476 57.603 58.200 -0.201 0.000 1.021 508 S CB 1.319 64.457 63.200 -0.104 0.000 1.018 508 S HN 0.820 nan 8.310 nan 0.000 0.532 509 G N 0.090 108.298 108.800 -0.987 0.000 2.527 509 G HA2 -0.069 3.842 3.960 -0.081 0.000 0.219 509 G HA3 -0.069 3.842 3.960 -0.081 0.000 0.219 509 G C 0.706 175.287 174.900 -0.531 0.000 1.117 509 G CA 0.474 44.904 45.100 -1.117 0.000 0.759 509 G HN 0.688 nan 8.290 nan 0.000 0.556 510 M N -0.841 118.556 119.600 -0.338 0.000 2.603 510 M HA 0.385 4.817 4.480 -0.081 0.000 0.380 510 M C 0.724 176.984 176.300 -0.067 0.000 1.158 510 M CA -0.154 55.086 55.300 -0.101 0.000 0.921 510 M CB 0.455 33.028 32.600 -0.044 0.000 1.417 510 M HN 0.085 nan 8.290 nan 0.000 0.523 511 M N -0.774 118.767 119.600 -0.099 0.000 2.762 511 M HA -0.288 4.143 4.480 -0.081 0.000 0.190 511 M C 0.260 176.503 176.300 -0.095 0.000 0.586 511 M CA 0.423 55.660 55.300 -0.106 0.000 0.620 511 M CB -1.896 30.623 32.600 -0.135 0.000 2.269 511 M HN 0.314 nan 8.290 nan 0.000 0.563 512 N N 0.744 119.406 118.700 -0.063 0.000 2.515 512 N HA 0.222 4.913 4.740 -0.081 0.000 0.185 512 N C 0.814 176.309 175.510 -0.025 0.000 1.109 512 N CA 1.356 54.382 53.050 -0.039 0.000 0.903 512 N CB 0.477 38.958 38.487 -0.011 0.000 0.969 512 N HN 0.747 nan 8.380 nan 0.000 0.450 513 G N -2.948 105.836 108.800 -0.027 0.000 2.323 513 G HA2 0.467 4.378 3.960 -0.081 0.000 0.291 513 G HA3 0.467 4.378 3.960 -0.081 0.000 0.291 513 G C -0.517 174.380 174.900 -0.004 0.000 1.278 513 G CA 0.084 45.176 45.100 -0.013 0.000 0.860 513 G HN 0.414 nan 8.290 nan 0.000 0.504 514 G N -1.006 107.800 108.800 0.009 0.000 2.685 514 G HA2 0.250 4.161 3.960 -0.081 0.000 0.387 514 G HA3 0.250 4.161 3.960 -0.081 0.000 0.387 514 G C -1.283 173.635 174.900 0.029 0.000 1.324 514 G CA 0.514 45.630 45.100 0.025 0.000 0.878 514 G HN 1.010 nan 8.290 nan 0.000 0.527 515 P HA -0.042 nan 4.420 nan 0.000 0.222 515 P C 1.935 179.317 177.300 0.137 0.000 1.147 515 P CA 1.499 64.626 63.100 0.045 0.000 0.790 515 P CB 0.038 31.816 31.700 0.131 0.000 0.780 516 V N -0.567 119.470 119.914 0.206 0.000 2.594 516 V HA -0.197 3.874 4.120 -0.081 0.000 0.253 516 V C 2.250 178.468 176.094 0.206 0.000 1.069 516 V CA 1.573 64.036 62.300 0.271 0.000 1.082 516 V CB -0.958 30.930 31.823 0.107 0.000 0.680 516 V HN -0.029 nan 8.190 nan 0.000 0.469 517 M N -0.904 118.754 119.600 0.096 0.000 2.254 517 M HA -0.091 4.340 4.480 -0.081 0.000 0.265 517 M C 1.993 178.352 176.300 0.098 0.000 1.066 517 M CA 1.476 56.836 55.300 0.100 0.000 1.123 517 M CB -1.122 31.494 32.600 0.027 0.000 1.388 517 M HN 0.431 nan 8.290 nan 0.000 0.425 518 E N -0.572 119.604 120.200 -0.039 0.000 2.047 518 E HA -0.193 4.108 4.350 -0.081 0.000 0.191 518 E C 1.904 178.357 176.600 -0.245 0.000 0.987 518 E CA 1.306 57.595 56.400 -0.185 0.000 0.799 518 E CB -0.107 29.400 29.700 -0.322 0.000 0.752 518 E HN 0.419 nan 8.360 nan 0.000 0.449 519 Y N -0.698 119.580 120.300 -0.036 0.000 2.207 519 Y HA -0.224 4.277 4.550 -0.082 0.000 0.287 519 Y C 2.024 177.904 175.900 -0.033 0.000 1.156 519 Y CA 1.332 59.388 58.100 -0.073 0.000 1.182 519 Y CB -0.463 38.070 38.460 0.121 0.000 0.979 519 Y HN 0.161 nan 8.280 nan 0.000 0.521 520 F N 1.077 121.081 119.950 0.089 0.000 2.187 520 F HA -0.049 4.430 4.527 -0.080 0.000 0.295 520 F C 2.342 178.139 175.800 -0.005 0.000 1.091 520 F CA 1.967 60.009 58.000 0.071 0.000 1.308 520 F CB -0.651 38.387 39.000 0.063 0.000 1.030 520 F HN -0.112 nan 8.300 nan 0.000 0.487 521 K N 0.647 121.060 120.400 0.022 0.000 2.218 521 K HA 0.053 4.325 4.320 -0.081 0.000 0.205 521 K C 1.935 178.396 176.600 -0.231 0.000 1.046 521 K CA 1.639 57.862 56.287 -0.107 0.000 0.933 521 K CB -1.640 30.845 32.500 -0.025 0.000 0.728 521 K HN 0.582 nan 8.250 nan 0.000 0.454 522 A N -1.510 121.125 122.820 -0.308 0.000 2.167 522 A HA 0.493 4.765 4.320 -0.081 0.000 0.208 522 A C 1.565 178.951 177.584 -0.330 0.000 1.198 522 A CA 0.418 52.222 52.037 -0.388 0.000 0.863 522 A CB 0.266 18.921 19.000 -0.575 0.000 0.904 522 A HN 0.374 nan 8.150 nan 0.000 0.484 523 F N -0.583 119.312 119.950 -0.092 0.000 2.721 523 F HA 0.382 4.860 4.527 -0.082 0.000 0.301 523 F C 2.243 177.959 175.800 -0.139 0.000 1.096 523 F CA -0.298 57.656 58.000 -0.077 0.000 1.308 523 F CB -0.253 38.741 39.000 -0.010 0.000 1.086 523 F HN 0.221 nan 8.300 nan 0.000 0.587 524 A N -0.373 122.359 122.820 -0.147 0.000 2.066 524 A HA -0.105 4.167 4.320 -0.081 0.000 0.218 524 A C 2.060 179.571 177.584 -0.120 0.000 1.157 524 A CA 1.345 53.226 52.037 -0.261 0.000 0.670 524 A CB -0.359 18.174 19.000 -0.777 0.000 0.804 524 A HN 0.219 nan 8.150 nan 0.000 0.453 525 E N 0.534 120.687 120.200 -0.078 0.000 2.112 525 E HA 0.086 4.387 4.350 -0.081 0.000 0.190 525 E C 0.989 177.586 176.600 -0.004 0.000 0.979 525 E CA 0.973 57.350 56.400 -0.038 0.000 0.814 525 E CB -0.338 29.342 29.700 -0.033 0.000 0.762 525 E HN 0.648 nan 8.360 nan 0.000 0.460 526 D N 1.149 121.560 120.400 0.017 0.000 2.348 526 D HA 0.065 4.656 4.640 -0.081 0.000 0.253 526 D C -1.740 174.566 176.300 0.010 0.000 1.161 526 D CA -1.239 52.771 54.000 0.017 0.000 0.876 526 D CB 0.351 41.165 40.800 0.023 0.000 1.160 526 D HN -0.046 nan 8.370 nan 0.000 0.459 527 P HA -0.119 nan 4.420 nan 0.000 0.226 527 P C 1.884 179.187 177.300 0.005 0.000 1.153 527 P CA 1.217 64.324 63.100 0.011 0.000 0.777 527 P CB 0.152 31.860 31.700 0.013 0.000 0.794 528 R N 0.138 120.636 120.500 -0.003 0.000 2.127 528 R HA -0.106 4.185 4.340 -0.081 0.000 0.238 528 R C 1.421 177.705 176.300 -0.026 0.000 1.134 528 R CA 1.178 57.269 56.100 -0.014 0.000 0.975 528 R CB -1.760 28.528 30.300 -0.020 0.000 0.865 528 R HN 0.355 nan 8.270 nan 0.000 0.447 529 N N -0.114 118.568 118.700 -0.030 0.000 2.347 529 N HA 0.257 4.948 4.740 -0.081 0.000 0.253 529 N C -0.619 174.878 175.510 -0.021 0.000 1.274 529 N CA 0.474 53.495 53.050 -0.048 0.000 0.941 529 N CB 1.119 39.577 38.487 -0.048 0.000 1.200 529 N HN 0.380 nan 8.380 nan 0.000 0.514 530 T N 0.489 115.024 114.554 -0.030 0.000 2.916 530 T HA 0.415 4.717 4.350 -0.081 0.000 0.305 530 T C -0.992 173.687 174.700 -0.035 0.000 1.119 530 T CA -0.535 61.554 62.100 -0.019 0.000 1.008 530 T CB 1.739 70.594 68.868 -0.022 0.000 1.129 530 T HN 0.253 nan 8.240 nan 0.000 0.480 531 L N 3.420 124.614 121.223 -0.049 0.000 2.319 531 L HA 0.708 4.999 4.340 -0.081 0.000 0.281 531 L C -1.184 175.527 176.870 -0.265 0.000 1.005 531 L CA -0.508 54.245 54.840 -0.144 0.000 0.828 531 L CB 1.118 43.106 42.059 -0.118 0.000 1.227 531 L HN 0.489 nan 8.230 nan 0.000 0.415 532 V N 5.912 125.657 119.914 -0.282 0.000 2.328 532 V HA 0.366 4.437 4.120 -0.081 0.000 0.278 532 V C -0.349 175.591 176.094 -0.257 0.000 1.021 532 V CA -0.348 61.828 62.300 -0.206 0.000 0.838 532 V CB 0.630 32.377 31.823 -0.127 0.000 0.999 532 V HN 0.473 nan 8.190 nan 0.000 0.447 533 F N 4.340 124.306 119.950 0.027 0.000 2.421 533 F HA 0.346 4.825 4.527 -0.080 0.000 0.358 533 F C 1.010 176.861 175.800 0.085 0.000 1.115 533 F CA -0.484 57.543 58.000 0.045 0.000 1.160 533 F CB 1.638 40.675 39.000 0.062 0.000 1.123 533 F HN 0.410 nan 8.300 nan 0.000 0.508 534 V N 0.658 120.743 119.914 0.285 0.000 3.578 534 V HA 0.689 4.760 4.120 -0.081 0.000 0.290 534 V C 0.572 176.921 176.094 0.425 0.000 1.376 534 V CA 0.511 63.002 62.300 0.318 0.000 1.083 534 V CB -0.110 31.795 31.823 0.136 0.000 0.911 534 V HN 0.730 nan 8.190 nan 0.000 0.433 535 G N -0.292 108.731 108.800 0.372 0.000 2.649 535 G HA2 0.494 4.405 3.960 -0.081 0.000 0.290 535 G HA3 0.494 4.405 3.960 -0.081 0.000 0.290 535 G C -1.014 174.078 174.900 0.321 0.000 1.426 535 G CA -0.489 44.859 45.100 0.413 0.000 0.794 535 G HN 0.528 nan 8.290 nan 0.000 0.483 536 Y N 0.048 120.528 120.300 0.299 0.000 2.652 536 Y HA 0.494 4.994 4.550 -0.082 0.000 0.344 536 Y C -0.001 175.945 175.900 0.077 0.000 1.254 536 Y CA -0.506 57.653 58.100 0.099 0.000 1.480 536 Y CB 0.559 38.969 38.460 -0.083 0.000 1.345 536 Y HN 0.315 nan 8.280 nan 0.000 0.617 537 Q N 3.020 122.746 119.800 -0.124 0.000 2.331 537 Q HA 0.628 4.919 4.340 -0.081 0.000 0.267 537 Q C -0.516 175.463 176.000 -0.034 0.000 1.006 537 Q CA -0.689 54.995 55.803 -0.200 0.000 0.818 537 Q CB 2.036 30.612 28.738 -0.270 0.000 1.276 537 Q HN 0.982 nan 8.270 nan 0.000 0.450 538 A N 2.502 125.315 122.820 -0.012 0.000 2.332 538 A HA 0.228 4.499 4.320 -0.081 0.000 0.258 538 A C -0.137 177.453 177.584 0.009 0.000 1.087 538 A CA -0.428 51.664 52.037 0.092 0.000 0.802 538 A CB 0.201 19.266 19.000 0.110 0.000 1.042 538 A HN 0.622 nan 8.150 nan 0.000 0.489 539 D N 0.241 120.643 120.400 0.004 0.000 2.629 539 D HA 0.303 4.895 4.640 -0.081 0.000 0.228 539 D C 1.383 177.661 176.300 -0.036 0.000 1.127 539 D CA 2.275 56.262 54.000 -0.022 0.000 0.855 539 D CB 0.274 41.061 40.800 -0.022 0.000 1.180 539 D HN 1.194 nan 8.370 nan 0.000 0.484 540 G N 1.471 110.236 108.800 -0.059 0.000 2.176 540 G HA2 -0.271 3.640 3.960 -0.081 0.000 0.253 540 G HA3 -0.271 3.640 3.960 -0.081 0.000 0.253 540 G C 0.561 175.414 174.900 -0.077 0.000 0.979 540 G CA 0.688 45.745 45.100 -0.072 0.000 0.641 540 G HN 0.828 nan 8.290 nan 0.000 0.530 541 T N -1.020 113.491 114.554 -0.071 0.000 2.913 541 T HA 0.686 4.987 4.350 -0.081 0.000 0.287 541 T C 1.717 176.360 174.700 -0.094 0.000 1.008 541 T CA -0.401 61.656 62.100 -0.071 0.000 1.067 541 T CB 1.511 70.345 68.868 -0.057 0.000 0.996 541 T HN 0.008 nan 8.240 nan 0.000 0.513 542 I N 2.023 122.539 120.570 -0.091 0.000 2.163 542 I HA -0.079 4.042 4.170 -0.081 0.000 0.243 542 I C 2.802 178.875 176.117 -0.072 0.000 1.085 542 I CA 1.974 63.212 61.300 -0.102 0.000 1.347 542 I CB -1.987 35.939 38.000 -0.124 0.000 1.044 542 I HN 0.985 nan 8.210 nan 0.000 0.408 543 G N 0.528 109.300 108.800 -0.046 0.000 2.469 543 G HA2 -0.342 3.569 3.960 -0.081 0.000 0.219 543 G HA3 -0.342 3.569 3.960 -0.081 0.000 0.219 543 G C 1.850 176.631 174.900 -0.198 0.000 1.150 543 G CA 1.124 46.229 45.100 0.007 0.000 0.763 543 G HN 0.243 nan 8.290 nan 0.000 0.561 544 R N 0.924 121.320 120.500 -0.173 0.000 2.081 544 R HA -0.032 4.259 4.340 -0.081 0.000 0.235 544 R C 2.508 178.765 176.300 -0.073 0.000 1.131 544 R CA 1.870 57.873 56.100 -0.162 0.000 0.960 544 R CB -0.745 29.495 30.300 -0.101 0.000 0.856 544 R HN 0.386 nan 8.270 nan 0.000 0.436 545 R N 0.117 120.580 120.500 -0.061 0.000 2.083 545 R HA -0.063 4.228 4.340 -0.081 0.000 0.237 545 R C 2.188 178.594 176.300 0.177 0.000 1.137 545 R CA 2.107 58.198 56.100 -0.015 0.000 0.951 545 R CB -0.551 29.620 30.300 -0.215 0.000 0.851 545 R HN 0.373 nan 8.270 nan 0.000 0.434 546 I N 0.776 121.428 120.570 0.138 0.000 2.127 546 I HA -0.326 3.795 4.170 -0.081 0.000 0.241 546 I C 2.765 179.020 176.117 0.229 0.000 1.075 546 I CA 1.866 63.313 61.300 0.244 0.000 1.334 546 I CB -0.487 37.702 38.000 0.314 0.000 1.040 546 I HN 0.455 nan 8.210 nan 0.000 0.405 547 Q N 1.523 121.367 119.800 0.073 0.000 2.297 547 Q HA -0.214 4.077 4.340 -0.081 0.000 0.208 547 Q C 1.715 177.759 176.000 0.073 0.000 0.981 547 Q CA 1.432 57.232 55.803 -0.005 0.000 0.876 547 Q CB 0.055 28.576 28.738 -0.361 0.000 0.921 547 Q HN 0.429 nan 8.270 nan 0.000 0.446 548 K N -0.903 119.579 120.400 0.138 0.000 2.487 548 K HA 0.063 4.334 4.320 -0.081 0.000 0.192 548 K C 0.663 177.344 176.600 0.134 0.000 1.027 548 K CA 0.489 56.882 56.287 0.176 0.000 1.054 548 K CB 0.319 33.019 32.500 0.333 0.000 0.824 548 K HN 0.448 nan 8.250 nan 0.000 0.510 549 G N 1.000 109.893 108.800 0.156 0.000 2.136 549 G HA2 -0.204 3.707 3.960 -0.081 0.000 0.242 549 G HA3 -0.204 3.707 3.960 -0.081 0.000 0.242 549 G C -0.360 174.567 174.900 0.044 0.000 0.989 549 G CA -0.525 44.624 45.100 0.082 0.000 0.682 549 G HN 0.259 nan 8.290 nan 0.000 0.522 550 W N 0.676 122.012 121.300 0.060 0.000 2.251 550 W HA 0.374 4.985 4.660 -0.080 0.000 0.327 550 W C 0.875 177.446 176.519 0.086 0.000 1.361 550 W CA 0.187 57.569 57.345 0.061 0.000 1.234 550 W CB 0.818 30.308 29.460 0.051 0.000 1.212 550 W HN 0.028 nan 8.180 nan 0.000 0.557 551 K N 1.993 122.547 120.400 0.256 0.000 2.355 551 K HA 0.044 4.315 4.320 -0.081 0.000 0.198 551 K C 0.003 176.733 176.600 0.217 0.000 1.039 551 K CA 0.157 56.566 56.287 0.203 0.000 1.075 551 K CB 0.538 33.106 32.500 0.115 0.000 0.870 551 K HN 0.328 nan 8.250 nan 0.000 0.540 552 E N 1.204 121.566 120.200 0.270 0.000 2.092 552 E HA 0.339 4.640 4.350 -0.081 0.000 0.271 552 E C -1.305 175.421 176.600 0.209 0.000 0.919 552 E CA -0.393 56.139 56.400 0.220 0.000 0.760 552 E CB 0.521 30.346 29.700 0.209 0.000 1.106 552 E HN -0.088 nan 8.360 nan 0.000 0.408 553 I N 7.142 127.824 120.570 0.187 0.000 2.436 553 I HA 0.353 4.474 4.170 -0.081 0.000 0.289 553 I C -2.194 173.989 176.117 0.111 0.000 1.010 553 I CA -2.430 58.957 61.300 0.146 0.000 1.098 553 I CB 1.740 39.874 38.000 0.224 0.000 1.266 553 I HN 0.447 nan 8.210 nan 0.000 0.434 554 P HA 0.373 nan 4.420 nan 0.000 0.276 554 P C -0.914 176.409 177.300 0.038 0.000 1.230 554 P CA -0.241 62.878 63.100 0.031 0.000 0.776 554 P CB 1.165 32.861 31.700 -0.008 0.000 0.888 565 L N 2.160 123.419 121.223 0.060 0.000 2.410 565 L HA 0.565 4.856 4.340 -0.081 0.000 0.270 565 L C 0.060 176.955 176.870 0.041 0.000 0.983 565 L CA -0.729 54.130 54.840 0.031 0.000 0.822 565 L CB 2.917 44.972 42.059 -0.007 0.000 1.285 565 L HN 0.531 nan 8.230 nan 0.000 0.409 566 K N 3.429 123.843 120.400 0.025 0.000 2.276 566 K HA 0.388 4.660 4.320 -0.081 0.000 0.283 566 K C -0.530 176.074 176.600 0.007 0.000 1.044 566 K CA -0.290 56.020 56.287 0.040 0.000 0.944 566 K CB 1.431 33.953 32.500 0.037 0.000 1.012 566 K HN 0.505 nan 8.250 nan 0.000 0.472 567 M N 4.277 123.905 119.600 0.045 0.000 2.088 567 M HA 0.165 4.596 4.480 -0.081 0.000 0.346 567 M C -0.508 175.819 176.300 0.045 0.000 1.111 567 M CA -0.268 55.047 55.300 0.025 0.000 1.017 567 M CB 0.548 33.228 32.600 0.134 0.000 1.568 567 M HN 0.492 nan 8.290 nan 0.000 0.445 568 N N 4.579 123.290 118.700 0.017 0.000 2.236 568 N HA 0.152 4.843 4.740 -0.081 0.000 0.196 568 N C -0.016 175.515 175.510 0.034 0.000 1.114 568 N CA 0.103 53.169 53.050 0.028 0.000 0.859 568 N CB 0.124 38.620 38.487 0.015 0.000 0.982 568 N HN 0.717 nan 8.380 nan 0.000 0.493 569 M N -0.210 119.413 119.600 0.038 0.000 2.235 569 M HA 0.288 4.719 4.480 -0.081 0.000 0.351 569 M C 0.271 176.607 176.300 0.060 0.000 1.178 569 M CA -0.452 54.872 55.300 0.041 0.000 1.143 569 M CB 1.263 33.886 32.600 0.038 0.000 1.530 569 M HN -0.074 nan 8.290 nan 0.000 0.461 570 E N 2.192 122.420 120.200 0.047 0.000 2.534 570 E HA 0.119 4.420 4.350 -0.081 0.000 0.264 570 E C -1.506 175.132 176.600 0.065 0.000 0.981 570 E CA -0.055 56.378 56.400 0.055 0.000 0.948 570 E CB 0.715 30.439 29.700 0.040 0.000 0.934 570 E HN 0.637 nan 8.360 nan 0.000 0.459 571 V N 5.461 125.430 119.914 0.091 0.000 2.444 571 V HA 0.249 4.320 4.120 -0.081 0.000 0.294 571 V C -0.309 175.863 176.094 0.130 0.000 1.022 571 V CA -0.708 61.663 62.300 0.118 0.000 0.850 571 V CB 1.558 33.498 31.823 0.196 0.000 0.992 571 V HN 0.659 nan 8.190 nan 0.000 0.426 572 Q N 2.934 122.798 119.800 0.107 0.000 2.377 572 Q HA 0.665 4.956 4.340 -0.081 0.000 0.271 572 Q C -1.377 174.719 176.000 0.159 0.000 1.077 572 Q CA -0.701 55.176 55.803 0.124 0.000 0.820 572 Q CB 3.252 32.036 28.738 0.076 0.000 1.347 572 Q HN 0.514 nan 8.270 nan 0.000 0.444 573 V N 1.987 122.006 119.914 0.175 0.000 2.378 573 V HA 0.335 4.407 4.120 -0.081 0.000 0.288 573 V C -0.333 175.822 176.094 0.102 0.000 1.016 573 V CA -0.587 61.840 62.300 0.213 0.000 0.840 573 V CB 1.755 33.715 31.823 0.229 0.000 0.994 573 V HN 0.517 nan 8.190 nan 0.000 0.431 574 V N 3.511 123.479 119.914 0.091 0.000 2.266 574 V HA 0.282 4.353 4.120 -0.081 0.000 0.266 574 V C -0.059 176.198 176.094 0.272 0.000 1.036 574 V CA -0.396 61.935 62.300 0.052 0.000 0.828 574 V CB 1.173 32.961 31.823 -0.058 0.000 1.081 574 V HN 0.861 nan 8.190 nan 0.000 0.449 575 D N 3.320 123.870 120.400 0.249 0.000 2.619 575 D HA 0.322 4.913 4.640 -0.081 0.000 0.224 575 D C 1.084 177.493 176.300 0.181 0.000 1.133 575 D CA 0.397 54.570 54.000 0.288 0.000 1.017 575 D CB 0.660 41.643 40.800 0.305 0.000 1.077 575 D HN 0.566 nan 8.370 nan 0.000 0.503 576 G N 0.690 109.555 108.800 0.107 0.000 3.651 576 G HA2 0.086 3.998 3.960 -0.081 0.000 0.267 576 G HA3 0.086 3.998 3.960 -0.081 0.000 0.267 576 G C 0.189 174.684 174.900 -0.676 0.000 1.009 576 G CA -0.312 44.566 45.100 -0.370 0.000 0.866 576 G HN 0.289 nan 8.290 nan 0.000 0.488 577 F N 0.940 120.981 119.950 0.151 0.000 2.815 577 F HA 0.183 4.661 4.527 -0.082 0.000 0.323 577 F C 2.009 177.932 175.800 0.206 0.000 1.151 577 F CA -0.101 57.993 58.000 0.156 0.000 1.191 577 F CB 0.568 39.653 39.000 0.141 0.000 1.069 577 F HN 0.105 nan 8.300 nan 0.000 0.514 578 S N -0.276 115.646 115.700 0.369 0.000 2.423 578 S HA 0.135 4.557 4.470 -0.081 0.000 0.231 578 S C 2.035 176.847 174.600 0.353 0.000 1.014 578 S CA 0.948 59.431 58.200 0.472 0.000 0.965 578 S CB -0.443 63.166 63.200 0.682 0.000 0.785 578 S HN 0.728 nan 8.310 nan 0.000 0.495 579 G N 0.966 109.895 108.800 0.215 0.000 2.148 579 G HA2 -0.205 3.706 3.960 -0.081 0.000 0.254 579 G HA3 -0.205 3.706 3.960 -0.081 0.000 0.254 579 G C -0.054 174.901 174.900 0.092 0.000 0.981 579 G CA 0.386 45.555 45.100 0.115 0.000 0.670 579 G HN 0.698 nan 8.290 nan 0.000 0.528 580 H N 0.098 119.265 119.070 0.162 0.000 2.573 580 H HA 0.523 5.030 4.556 -0.081 0.000 0.351 580 H C 0.191 175.405 175.328 -0.191 0.000 1.163 580 H CA -0.207 55.830 56.048 -0.018 0.000 1.205 580 H CB 1.668 31.455 29.762 0.042 0.000 1.605 580 H HN 0.146 nan 8.280 nan 0.000 0.525 581 S N 2.417 118.047 115.700 -0.117 0.000 2.537 581 S HA -0.040 4.381 4.470 -0.081 0.000 0.286 581 S C 0.587 175.087 174.600 -0.167 0.000 1.299 581 S CA -0.412 57.710 58.200 -0.131 0.000 1.067 581 S CB 0.100 63.169 63.200 -0.219 0.000 0.864 581 S HN 0.595 nan 8.310 nan 0.000 0.494 582 D N 2.365 122.675 120.400 -0.149 0.000 2.398 582 D HA 0.077 4.668 4.640 -0.081 0.000 0.264 582 D C 1.275 177.577 176.300 0.003 0.000 1.263 582 D CA -0.575 53.344 54.000 -0.136 0.000 1.037 582 D CB 0.311 41.072 40.800 -0.065 0.000 1.101 582 D HN 0.347 nan 8.370 nan 0.000 0.551 583 R N -0.088 120.391 120.500 -0.035 0.000 2.083 583 R HA -0.128 4.163 4.340 -0.081 0.000 0.237 583 R C 2.411 178.765 176.300 0.090 0.000 1.137 583 R CA 1.956 58.005 56.100 -0.085 0.000 0.951 583 R CB -0.516 29.515 30.300 -0.449 0.000 0.851 583 R HN 0.531 nan 8.270 nan 0.000 0.434 584 R N 0.049 120.712 120.500 0.272 0.000 2.096 584 R HA -0.195 4.096 4.340 -0.081 0.000 0.240 584 R C 2.291 178.730 176.300 0.232 0.000 1.139 584 R CA 2.349 58.637 56.100 0.314 0.000 0.952 584 R CB -0.192 30.310 30.300 0.336 0.000 0.854 584 R HN 0.467 nan 8.270 nan 0.000 0.436 585 Q N -0.037 119.889 119.800 0.209 0.000 2.123 585 Q HA -0.092 4.199 4.340 -0.081 0.000 0.199 585 Q C 2.234 178.424 176.000 0.316 0.000 0.966 585 Q CA 1.181 57.150 55.803 0.276 0.000 0.845 585 Q CB 0.019 28.879 28.738 0.204 0.000 0.907 585 Q HN 0.362 nan 8.270 nan 0.000 0.439 586 L N -0.230 121.103 121.223 0.184 0.000 2.012 586 L HA -0.216 4.075 4.340 -0.081 0.000 0.210 586 L C 2.426 179.434 176.870 0.229 0.000 1.073 586 L CA 0.879 55.829 54.840 0.184 0.000 0.748 586 L CB -0.375 41.728 42.059 0.074 0.000 0.891 586 L HN 0.362 nan 8.230 nan 0.000 0.431 587 M N -0.718 118.992 119.600 0.184 0.000 2.175 587 M HA -0.176 4.255 4.480 -0.081 0.000 0.264 587 M C 2.131 178.533 176.300 0.169 0.000 1.063 587 M CA 1.650 57.044 55.300 0.157 0.000 1.119 587 M CB -0.833 31.851 32.600 0.140 0.000 1.377 587 M HN 0.291 nan 8.290 nan 0.000 0.415 588 E N -0.869 119.474 120.200 0.239 0.000 2.106 588 E HA -0.219 4.082 4.350 -0.081 0.000 0.192 588 E C 1.879 178.585 176.600 0.177 0.000 0.984 588 E CA 1.031 57.598 56.400 0.279 0.000 0.806 588 E CB -0.282 29.661 29.700 0.404 0.000 0.750 588 E HN 0.432 nan 8.360 nan 0.000 0.458 589 Y N 1.235 121.487 120.300 -0.080 0.000 2.128 589 Y HA -0.292 4.209 4.550 -0.082 0.000 0.284 589 Y C 2.088 177.804 175.900 -0.307 0.000 1.154 589 Y CA 1.467 59.231 58.100 -0.561 0.000 1.149 589 Y CB -0.219 38.072 38.460 -0.281 0.000 0.976 589 Y HN -0.165 nan 8.280 nan 0.000 0.505 590 V N 0.431 120.333 119.914 -0.020 0.000 2.323 590 V HA -0.253 3.818 4.120 -0.081 0.000 0.244 590 V C 2.335 178.369 176.094 -0.101 0.000 1.041 590 V CA 2.133 64.389 62.300 -0.073 0.000 1.025 590 V CB -0.778 31.063 31.823 0.031 0.000 0.656 590 V HN 0.297 nan 8.190 nan 0.000 0.451 591 K N 0.293 120.673 120.400 -0.033 0.000 2.074 591 K HA -0.221 4.051 4.320 -0.081 0.000 0.209 591 K C 2.168 178.740 176.600 -0.048 0.000 1.048 591 K CA 1.827 58.104 56.287 -0.017 0.000 0.926 591 K CB -0.057 32.464 32.500 0.035 0.000 0.713 591 K HN 0.224 nan 8.250 nan 0.000 0.444 592 R N -0.118 120.339 120.500 -0.073 0.000 2.317 592 R HA 0.217 4.508 4.340 -0.081 0.000 0.208 592 R C 0.337 176.525 176.300 -0.186 0.000 0.914 592 R CA -0.161 55.892 56.100 -0.077 0.000 1.060 592 R CB 0.094 30.410 30.300 0.027 0.000 1.015 592 R HN 0.231 nan 8.270 nan 0.000 0.498 593 M N 1.267 120.701 119.600 -0.277 0.000 2.251 593 M HA -0.064 4.367 4.480 -0.081 0.000 0.343 593 M C -0.681 175.511 176.300 -0.180 0.000 1.245 593 M CA 1.298 56.411 55.300 -0.312 0.000 1.061 593 M CB 0.446 32.871 32.600 -0.291 0.000 1.723 593 M HN 0.061 nan 8.290 nan 0.000 0.449 594 Q N 6.097 125.785 119.800 -0.186 0.000 2.310 594 Q HA 0.477 4.768 4.340 -0.081 0.000 0.270 594 Q C -2.375 173.582 176.000 -0.072 0.000 1.025 594 Q CA -2.010 53.720 55.803 -0.122 0.000 0.772 594 Q CB 1.917 30.573 28.738 -0.138 0.000 1.253 594 Q HN 0.434 nan 8.270 nan 0.000 0.450 595 P HA -0.014 nan 4.420 nan 0.000 0.274 595 P C -0.781 176.496 177.300 -0.038 0.000 1.264 595 P CA -0.417 62.665 63.100 -0.030 0.000 0.795 595 P CB 0.600 32.291 31.700 -0.015 0.000 1.064 596 R N 1.549 122.021 120.500 -0.046 0.000 2.389 596 R HA 0.242 4.533 4.340 -0.081 0.000 0.295 596 R C -1.979 174.288 176.300 -0.054 0.000 1.075 596 R CA -1.448 54.618 56.100 -0.056 0.000 1.005 596 R CB -0.192 30.078 30.300 -0.051 0.000 0.987 596 R HN 0.392 nan 8.270 nan 0.000 0.452 597 P HA 0.117 nan 4.420 nan 0.000 0.276 597 P C -0.739 176.512 177.300 -0.082 0.000 1.244 597 P CA -0.184 62.873 63.100 -0.072 0.000 0.801 597 P CB 0.993 32.646 31.700 -0.078 0.000 1.006 598 E N 0.178 120.332 120.200 -0.076 0.000 2.276 598 E HA 0.044 4.345 4.350 -0.081 0.000 0.193 598 E C 0.351 176.876 176.600 -0.124 0.000 0.983 598 E CA 0.449 56.802 56.400 -0.078 0.000 0.861 598 E CB 0.210 29.888 29.700 -0.036 0.000 0.817 598 E HN 0.354 nan 8.360 nan 0.000 0.485 599 R N 0.846 121.271 120.500 -0.124 0.000 2.744 599 R HA 0.513 4.804 4.340 -0.081 0.000 0.279 599 R C -0.816 175.319 176.300 -0.276 0.000 0.977 599 R CA -0.717 55.233 56.100 -0.250 0.000 0.906 599 R CB 2.234 32.392 30.300 -0.235 0.000 1.197 599 R HN -0.024 nan 8.270 nan 0.000 0.463 600 V N 0.927 120.583 119.914 -0.429 0.000 2.823 600 V HA 0.766 4.837 4.120 -0.081 0.000 0.312 600 V C -1.537 174.216 176.094 -0.569 0.000 1.072 600 V CA -0.680 61.418 62.300 -0.337 0.000 0.937 600 V CB 1.889 33.618 31.823 -0.157 0.000 1.013 600 V HN 0.591 nan 8.190 nan 0.000 0.430 601 F N 2.501 122.400 119.950 -0.085 0.000 2.561 601 F HA 0.846 5.325 4.527 -0.079 0.000 0.321 601 F C 0.568 176.342 175.800 -0.042 0.000 1.065 601 F CA -0.099 57.864 58.000 -0.063 0.000 0.934 601 F CB 2.565 41.511 39.000 -0.090 0.000 1.215 601 F HN 0.817 nan 8.300 nan 0.000 0.471 602 T N -0.787 113.877 114.554 0.184 0.000 2.908 602 T HA 0.885 5.186 4.350 -0.081 0.000 0.290 602 T C -0.955 173.841 174.700 0.160 0.000 1.034 602 T CA -0.698 61.478 62.100 0.128 0.000 1.010 602 T CB 2.517 71.437 68.868 0.087 0.000 1.068 602 T HN 0.694 nan 8.240 nan 0.000 0.481 603 E N -0.631 119.667 120.200 0.165 0.000 2.442 603 E HA 0.420 4.721 4.350 -0.081 0.000 0.278 603 E C -0.683 176.077 176.600 0.266 0.000 1.082 603 E CA -1.129 55.415 56.400 0.240 0.000 0.861 603 E CB 0.036 29.954 29.700 0.363 0.000 1.462 603 E HN 0.821 nan 8.360 nan 0.000 0.458 604 H N -0.575 118.584 119.070 0.149 0.000 2.680 604 H HA -0.118 4.389 4.556 -0.081 0.000 0.328 604 H C -0.941 174.375 175.328 -0.021 0.000 1.139 604 H CA 1.461 57.564 56.048 0.093 0.000 1.124 604 H CB -1.222 28.633 29.762 0.155 0.000 1.584 604 H HN 1.152 nan 8.280 nan 0.000 0.410 605 G N 1.462 110.257 108.800 -0.009 0.000 2.623 605 G HA2 0.392 4.303 3.960 -0.081 0.000 0.290 605 G HA3 0.392 4.303 3.960 -0.081 0.000 0.290 605 G C -0.935 173.913 174.900 -0.086 0.000 1.437 605 G CA -0.346 44.698 45.100 -0.093 0.000 0.798 605 G HN 0.354 nan 8.290 nan 0.000 0.488 606 D N -0.631 119.705 120.400 -0.106 0.000 2.361 606 D HA 0.121 4.712 4.640 -0.081 0.000 0.239 606 D C 1.201 177.477 176.300 -0.039 0.000 1.200 606 D CA -0.169 53.791 54.000 -0.066 0.000 0.915 606 D CB 1.199 41.959 40.800 -0.067 0.000 1.170 606 D HN 0.562 nan 8.370 nan 0.000 0.444 607 E N 0.228 120.416 120.200 -0.020 0.000 2.048 607 E HA -0.368 3.933 4.350 -0.081 0.000 0.202 607 E C 1.708 178.305 176.600 -0.005 0.000 1.021 607 E CA 1.578 57.976 56.400 -0.003 0.000 0.825 607 E CB 0.006 29.707 29.700 0.002 0.000 0.756 607 E HN 0.541 nan 8.360 nan 0.000 0.454 608 K N -0.252 120.139 120.400 -0.014 0.000 2.103 608 K HA -0.192 4.079 4.320 -0.081 0.000 0.207 608 K C 2.006 178.591 176.600 -0.024 0.000 1.048 608 K CA 1.081 57.359 56.287 -0.015 0.000 0.930 608 K CB -0.169 32.319 32.500 -0.019 0.000 0.716 608 K HN 0.211 nan 8.250 nan 0.000 0.444 609 A N 0.747 123.542 122.820 -0.043 0.000 1.877 609 A HA -0.190 4.081 4.320 -0.081 0.000 0.216 609 A C 2.456 180.025 177.584 -0.025 0.000 1.186 609 A CA 1.728 53.730 52.037 -0.058 0.000 0.620 609 A CB -0.963 17.973 19.000 -0.106 0.000 0.822 609 A HN 0.537 nan 8.150 nan 0.000 0.443 610 C N -1.336 117.961 119.300 -0.004 0.000 2.446 610 C HA -0.026 4.385 4.460 -0.081 0.000 0.277 610 C C 2.747 177.757 174.990 0.033 0.000 1.275 610 C CA 0.971 60.005 59.018 0.028 0.000 1.727 610 C CB -1.179 26.592 27.740 0.052 0.000 2.010 610 C HN 0.447 nan 8.230 nan 0.000 0.486 611 V N 0.926 120.856 119.914 0.027 0.000 2.427 611 V HA -0.176 3.895 4.120 -0.081 0.000 0.248 611 V C 2.363 178.472 176.094 0.025 0.000 1.051 611 V CA 2.276 64.594 62.300 0.031 0.000 1.048 611 V CB -0.664 31.174 31.823 0.026 0.000 0.666 611 V HN 0.519 nan 8.190 nan 0.000 0.456 612 D N 0.111 120.518 120.400 0.011 0.000 2.097 612 D HA -0.153 4.439 4.640 -0.081 0.000 0.195 612 D C 2.087 178.396 176.300 0.015 0.000 0.989 612 D CA 1.288 55.293 54.000 0.008 0.000 0.827 612 D CB -0.030 40.763 40.800 -0.011 0.000 0.966 612 D HN 0.308 nan 8.370 nan 0.000 0.456 613 L N 0.935 122.165 121.223 0.011 0.000 2.046 613 L HA -0.079 4.212 4.340 -0.081 0.000 0.208 613 L C 2.322 179.212 176.870 0.034 0.000 1.077 613 L CA 2.191 57.043 54.840 0.021 0.000 0.747 613 L CB -0.961 41.108 42.059 0.018 0.000 0.896 613 L HN 0.035 nan 8.230 nan 0.000 0.432 614 A N -0.727 122.115 122.820 0.036 0.000 1.851 614 A HA -0.269 4.002 4.320 -0.081 0.000 0.216 614 A C 2.465 180.091 177.584 0.070 0.000 1.195 614 A CA 2.654 54.713 52.037 0.037 0.000 0.622 614 A CB -1.346 17.678 19.000 0.041 0.000 0.831 614 A HN 0.656 nan 8.150 nan 0.000 0.444 615 S N -0.608 115.139 115.700 0.078 0.000 2.423 615 S HA -0.100 4.321 4.470 -0.081 0.000 0.231 615 S C 1.981 176.636 174.600 0.092 0.000 1.014 615 S CA 1.468 59.727 58.200 0.099 0.000 0.965 615 S CB -0.604 62.626 63.200 0.051 0.000 0.785 615 S HN 0.439 nan 8.310 nan 0.000 0.495 616 S N 1.548 117.288 115.700 0.066 0.000 2.368 616 S HA -0.040 4.381 4.470 -0.081 0.000 0.225 616 S C 1.940 176.586 174.600 0.077 0.000 1.030 616 S CA 1.337 59.575 58.200 0.064 0.000 0.999 616 S CB -0.585 62.646 63.200 0.051 0.000 0.844 616 S HN 0.453 nan 8.310 nan 0.000 0.459 617 V N 0.357 120.312 119.914 0.069 0.000 2.358 617 V HA -0.144 3.927 4.120 -0.081 0.000 0.246 617 V C 1.978 178.118 176.094 0.076 0.000 1.047 617 V CA 1.489 63.819 62.300 0.050 0.000 1.035 617 V CB -0.743 31.084 31.823 0.006 0.000 0.658 617 V HN 0.438 nan 8.190 nan 0.000 0.452 618 Y N 1.467 121.752 120.300 -0.026 0.000 2.128 618 Y HA -0.259 4.241 4.550 -0.083 0.000 0.284 618 Y C 2.862 178.753 175.900 -0.015 0.000 1.154 618 Y CA 2.143 60.225 58.100 -0.030 0.000 1.149 618 Y CB -0.565 37.875 38.460 -0.033 0.000 0.976 618 Y HN 0.155 nan 8.280 nan 0.000 0.505 619 K N -0.127 120.389 120.400 0.193 0.000 1.991 619 K HA -0.101 4.170 4.320 -0.081 0.000 0.207 619 K C 2.466 179.115 176.600 0.080 0.000 1.045 619 K CA 1.763 58.106 56.287 0.093 0.000 0.937 619 K CB -0.506 32.024 32.500 0.050 0.000 0.720 619 K HN 0.263 nan 8.250 nan 0.000 0.438 620 K N 0.120 120.565 120.400 0.074 0.000 2.062 620 K HA 0.216 4.487 4.320 -0.081 0.000 0.205 620 K C 2.195 178.826 176.600 0.052 0.000 1.051 620 K CA 1.596 57.918 56.287 0.059 0.000 0.941 620 K CB -0.377 32.158 32.500 0.060 0.000 0.719 620 K HN 0.484 nan 8.250 nan 0.000 0.440 621 L N -0.418 120.836 121.223 0.052 0.000 2.616 621 L HA 0.148 4.439 4.340 -0.081 0.000 0.229 621 L C 0.817 177.703 176.870 0.025 0.000 1.110 621 L CA -0.057 54.800 54.840 0.029 0.000 0.884 621 L CB 0.219 42.284 42.059 0.010 0.000 1.115 621 L HN 0.013 nan 8.230 nan 0.000 0.481 622 K N 0.256 120.695 120.400 0.065 0.000 3.209 622 K HA -0.168 4.103 4.320 -0.081 0.000 0.289 622 K C 0.117 176.709 176.600 -0.012 0.000 1.191 622 K CA 0.970 57.309 56.287 0.086 0.000 0.851 622 K CB -2.690 29.847 32.500 0.062 0.000 1.242 622 K HN 0.392 nan 8.250 nan 0.000 0.480 623 I N 1.216 121.725 120.570 -0.101 0.000 2.342 623 I HA 0.179 4.300 4.170 -0.081 0.000 0.291 623 I C 0.968 176.746 176.117 -0.566 0.000 1.010 623 I CA -0.449 60.710 61.300 -0.235 0.000 1.308 623 I CB 1.367 39.260 38.000 -0.177 0.000 1.400 623 I HN 0.203 nan 8.210 nan 0.000 0.488 624 E N 5.458 125.235 120.200 -0.705 0.000 2.406 624 E HA 0.037 4.338 4.350 -0.081 0.000 0.258 624 E C -0.461 175.659 176.600 -0.800 0.000 1.043 624 E CA 0.157 55.859 56.400 -1.163 0.000 0.929 624 E CB 0.519 29.849 29.700 -0.617 0.000 0.969 624 E HN 0.666 nan 8.360 nan 0.000 0.462 625 T N 3.078 117.177 114.554 -0.759 0.000 2.916 625 T HA 0.605 4.906 4.350 -0.081 0.000 0.305 625 T C -1.012 173.571 174.700 -0.195 0.000 1.119 625 T CA -1.003 60.833 62.100 -0.440 0.000 1.008 625 T CB 1.623 70.314 68.868 -0.295 0.000 1.129 625 T HN 0.572 nan 8.240 nan 0.000 0.480 626 R N 1.682 122.057 120.500 -0.207 0.000 2.629 626 R HA 0.713 5.004 4.340 -0.081 0.000 0.266 626 R C -1.291 175.078 176.300 0.114 0.000 1.051 626 R CA -0.624 55.476 56.100 0.000 0.000 0.895 626 R CB 1.695 32.024 30.300 0.049 0.000 1.246 626 R HN 1.011 nan 8.270 nan 0.000 0.459 627 A N 4.579 127.475 122.820 0.126 0.000 2.401 627 A HA 0.403 4.674 4.320 -0.081 0.000 0.259 627 A C -0.116 177.577 177.584 0.181 0.000 1.103 627 A CA -0.497 51.628 52.037 0.147 0.000 0.789 627 A CB 0.238 19.297 19.000 0.098 0.000 1.035 627 A HN 0.640 nan 8.150 nan 0.000 0.491 628 L N 1.482 122.827 121.223 0.203 0.000 2.453 628 L HA 0.367 4.658 4.340 -0.081 0.000 0.261 628 L C 0.574 177.515 176.870 0.118 0.000 1.179 628 L CA -0.058 54.883 54.840 0.168 0.000 0.813 628 L CB 0.890 43.069 42.059 0.200 0.000 1.110 628 L HN 0.676 nan 8.230 nan 0.000 0.466 629 T N 0.668 115.266 114.554 0.074 0.000 2.841 629 T HA 0.263 4.564 4.350 -0.081 0.000 0.283 629 T C -0.290 174.414 174.700 0.007 0.000 1.000 629 T CA -0.761 61.361 62.100 0.037 0.000 0.977 629 T CB 1.130 70.007 68.868 0.015 0.000 0.979 629 T HN 0.398 nan 8.240 nan 0.000 0.446 630 N N 2.834 121.532 118.700 -0.002 0.000 2.412 630 N HA 0.124 4.815 4.740 -0.081 0.000 0.258 630 N C 0.999 176.433 175.510 -0.127 0.000 1.236 630 N CA 0.359 53.386 53.050 -0.037 0.000 0.882 630 N CB -0.027 38.493 38.487 0.054 0.000 1.066 630 N HN 0.746 nan 8.380 nan 0.000 0.465 631 L N -0.844 120.286 121.223 -0.155 0.000 4.892 631 L HA -0.237 4.054 4.340 -0.081 0.000 0.403 631 L C 0.002 176.787 176.870 -0.141 0.000 0.913 631 L CA 0.912 55.628 54.840 -0.206 0.000 1.653 631 L CB -1.163 40.686 42.059 -0.351 0.000 1.780 631 L HN 0.567 nan 8.230 nan 0.000 0.597 632 E N 0.441 120.585 120.200 -0.094 0.000 2.283 632 E HA 0.505 4.806 4.350 -0.081 0.000 0.271 632 E C -0.021 176.536 176.600 -0.073 0.000 1.031 632 E CA -0.222 56.134 56.400 -0.074 0.000 0.868 632 E CB 1.460 31.133 29.700 -0.044 0.000 1.094 632 E HN -0.027 nan 8.360 nan 0.000 0.401 633 T N 1.295 115.799 114.554 -0.083 0.000 2.812 633 T HA 0.342 4.643 4.350 -0.081 0.000 0.282 633 T C -0.532 174.102 174.700 -0.110 0.000 0.990 633 T CA -0.567 61.476 62.100 -0.095 0.000 0.960 633 T CB 1.381 70.187 68.868 -0.103 0.000 0.948 633 T HN 0.098 nan 8.240 nan 0.000 0.438 634 V N 3.391 123.215 119.914 -0.150 0.000 2.513 634 V HA 0.523 4.595 4.120 -0.081 0.000 0.299 634 V C 0.267 176.275 176.094 -0.143 0.000 1.035 634 V CA -0.973 61.229 62.300 -0.163 0.000 0.889 634 V CB 1.796 33.410 31.823 -0.347 0.000 0.988 634 V HN 0.698 nan 8.190 nan 0.000 0.440 635 R N 3.008 123.453 120.500 -0.091 0.000 2.297 635 R HA 0.402 4.693 4.340 -0.081 0.000 0.308 635 R C -0.065 176.203 176.300 -0.053 0.000 1.029 635 R CA -0.567 55.484 56.100 -0.081 0.000 0.929 635 R CB 0.972 31.220 30.300 -0.086 0.000 1.046 635 R HN 0.585 nan 8.270 nan 0.000 0.461 636 L N 4.537 125.696 121.223 -0.105 0.000 2.463 636 L HA 0.354 4.645 4.340 -0.081 0.000 0.219 636 L C 0.362 177.077 176.870 -0.259 0.000 1.088 636 L CA 0.717 55.445 54.840 -0.186 0.000 0.849 636 L CB -0.153 41.685 42.059 -0.368 0.000 1.012 636 L HN 0.547 nan 8.230 nan 0.000 0.468 637 L N 0.000 121.124 121.223 -0.165 0.000 2.949 637 L HA 0.000 4.291 4.340 -0.081 0.000 0.249 637 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 637 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502