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 1tki_1_A DATA FIRST_RESID 18 DATA SEQUENCE KELYEKYMIA EDLGRGEFGI VHRCVETSSK KTYMAKFVKV KGTDQVLVKK DATA SEQUENCE EISILNIARH RNILHLHESF ESMEELVMIF EFISGLDIFE RINTSAFELN DATA SEQUENCE EREIVSYVHQ VCEALQFLHS HNIGHFDIRP ENIIYQTRRS STIKIIEFGQ DATA SEQUENCE ARQLKPGDNF RLLFTAPEYY APEVHQHDVV STATDMWSLG TLVYVLLSGI DATA SEQUENCE NPFLAETNQQ IIENIMNAEY TFDEEAFKEI SIEAMDFVDR LLVKERKSRM DATA SEQUENCE TASEALQHPW LKQKIERVST KVIRTLKHRR YYHTLIKKDL NMVVSAARIS DATA SEQUENCE CGGAIRSQKG VSVAKVKVAS I 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.524 176.600 -0.127 0.000 0.988 18 K CA 0.000 56.400 56.287 0.189 0.000 0.838 18 K CB 0.000 32.630 32.500 0.217 0.000 1.064 19 E N 1.076 121.194 120.200 -0.137 0.000 2.971 19 E HA -0.228 4.121 4.350 -0.001 0.000 0.271 19 E C 0.825 176.973 176.600 -0.753 0.000 1.053 19 E CA 1.690 57.920 56.400 -0.283 0.000 0.817 19 E CB -2.408 27.207 29.700 -0.141 0.000 1.410 19 E HN 0.583 nan 8.360 nan 0.000 0.445 20 L N -5.862 114.892 121.223 -0.782 0.000 4.368 20 L HA 0.242 4.582 4.340 -0.001 0.000 0.430 20 L C 0.919 177.513 176.870 -0.461 0.000 1.098 20 L CA -0.581 53.653 54.840 -1.009 0.000 1.557 20 L CB -0.150 41.312 42.059 -0.995 0.000 1.638 20 L HN -0.112 nan 8.230 nan 0.000 0.622 21 Y N 1.733 121.965 120.300 -0.113 0.000 2.632 21 Y HA 0.102 4.651 4.550 -0.001 0.000 0.301 21 Y C 2.051 177.947 175.900 -0.006 0.000 1.172 21 Y CA 0.984 59.079 58.100 -0.008 0.000 1.328 21 Y CB -0.414 38.045 38.460 -0.002 0.000 1.016 21 Y HN 0.424 nan 8.280 nan 0.000 0.529 22 E N -0.265 119.971 120.200 0.060 0.000 2.371 22 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 22 E C 1.455 178.076 176.600 0.035 0.000 1.012 22 E CA 0.731 57.159 56.400 0.046 0.000 0.860 22 E CB 0.108 29.818 29.700 0.017 0.000 0.811 22 E HN 0.400 nan 8.360 nan 0.000 0.502 23 K N -1.020 119.401 120.400 0.036 0.000 2.491 23 K HA 0.164 4.483 4.320 -0.001 0.000 0.211 23 K C -0.628 175.800 176.600 -0.286 0.000 1.210 23 K CA -0.012 56.210 56.287 -0.109 0.000 1.003 23 K CB 0.955 33.373 32.500 -0.137 0.000 1.009 23 K HN -0.067 nan 8.250 nan 0.000 0.577 24 Y N -0.245 120.098 120.300 0.073 0.000 2.605 24 Y HA 0.512 5.062 4.550 -0.001 0.000 0.343 24 Y C -0.271 175.737 175.900 0.181 0.000 1.036 24 Y CA -1.071 57.096 58.100 0.113 0.000 1.065 24 Y CB 1.631 40.137 38.460 0.077 0.000 1.288 24 Y HN -0.273 nan 8.280 nan 0.000 0.481 25 M N 2.672 122.492 119.600 0.366 0.000 2.464 25 M HA 0.462 4.942 4.480 -0.001 0.000 0.308 25 M C -1.401 175.093 176.300 0.324 0.000 1.127 25 M CA -0.851 54.643 55.300 0.324 0.000 0.913 25 M CB 1.993 34.712 32.600 0.198 0.000 1.689 25 M HN 0.379 nan 8.290 nan 0.000 0.445 26 I N 1.675 122.444 120.570 0.331 0.000 2.440 26 I HA 0.566 4.735 4.170 -0.001 0.000 0.294 26 I C 0.446 176.690 176.117 0.212 0.000 0.995 26 I CA -0.082 61.380 61.300 0.270 0.000 1.306 26 I CB 1.115 39.247 38.000 0.220 0.000 1.407 26 I HN 0.798 nan 8.210 nan 0.000 0.501 27 A N 6.158 129.132 122.820 0.256 0.000 2.858 27 A HA 0.548 4.868 4.320 -0.001 0.000 0.232 27 A C 0.034 177.813 177.584 0.325 0.000 1.258 27 A CA -0.491 51.685 52.037 0.232 0.000 0.909 27 A CB 0.354 19.468 19.000 0.190 0.000 1.491 27 A HN 0.697 nan 8.150 nan 0.000 0.472 28 E N 1.460 121.799 120.200 0.231 0.000 2.481 28 E HA -0.018 4.332 4.350 -0.001 0.000 0.263 28 E C -1.112 175.566 176.600 0.130 0.000 0.992 28 E CA 0.078 56.589 56.400 0.185 0.000 0.938 28 E CB 0.085 29.853 29.700 0.113 0.000 0.933 28 E HN 0.575 nan 8.360 nan 0.000 0.453 29 D N 3.122 123.463 120.400 -0.098 0.000 2.350 29 D HA 0.067 4.706 4.640 -0.001 0.000 0.249 29 D C 0.661 176.870 176.300 -0.152 0.000 1.119 29 D CA -0.430 53.273 54.000 -0.494 0.000 0.886 29 D CB 1.105 41.556 40.800 -0.582 0.000 1.195 29 D HN 0.505 nan 8.370 nan 0.000 0.437 30 L N 0.928 122.091 121.223 -0.100 0.000 2.609 30 L HA 0.395 4.735 4.340 -0.001 0.000 0.230 30 L C 1.183 178.046 176.870 -0.012 0.000 1.087 30 L CA 0.084 54.924 54.840 0.000 0.000 0.874 30 L CB 0.420 42.517 42.059 0.064 0.000 1.114 30 L HN 0.674 nan 8.230 nan 0.000 0.488 31 G N -0.042 108.737 108.800 -0.035 0.000 2.556 31 G HA2 0.482 4.441 3.960 -0.001 0.000 0.294 31 G HA3 0.482 4.441 3.960 -0.001 0.000 0.294 31 G C -1.726 173.169 174.900 -0.007 0.000 1.516 31 G CA -0.622 44.471 45.100 -0.011 0.000 0.824 31 G HN -0.181 nan 8.290 nan 0.000 0.535 32 R N -0.423 120.077 120.500 0.000 0.000 2.686 32 R HA 0.771 5.110 4.340 -0.001 0.000 0.283 32 R C -0.246 176.061 176.300 0.012 0.000 0.978 32 R CA -0.497 55.608 56.100 0.007 0.000 0.897 32 R CB 2.471 32.764 30.300 -0.011 0.000 1.192 32 R HN 0.917 nan 8.270 nan 0.000 0.457 33 G N -0.163 108.649 108.800 0.020 0.000 2.798 33 G HA2 0.151 4.110 3.960 -0.001 0.000 0.286 33 G HA3 0.151 4.110 3.960 -0.001 0.000 0.286 33 G C 0.068 174.938 174.900 -0.049 0.000 1.389 33 G CA -0.399 44.708 45.100 0.012 0.000 0.894 33 G HN 0.643 nan 8.290 nan 0.000 0.488 34 E N -1.019 119.105 120.200 -0.126 0.000 2.106 34 E HA -0.045 4.305 4.350 -0.001 0.000 0.192 34 E C 0.647 176.900 176.600 -0.579 0.000 0.984 34 E CA 1.189 57.349 56.400 -0.399 0.000 0.806 34 E CB -0.062 29.288 29.700 -0.584 0.000 0.750 34 E HN 0.370 nan 8.360 nan 0.000 0.458 35 F N -0.754 119.223 119.950 0.045 0.000 2.698 35 F HA 0.412 4.938 4.527 -0.001 0.000 0.304 35 F C 0.478 176.326 175.800 0.080 0.000 1.108 35 F CA 0.029 58.062 58.000 0.056 0.000 1.263 35 F CB 1.783 40.813 39.000 0.049 0.000 1.013 35 F HN -0.042 nan 8.300 nan 0.000 0.532 36 G N 0.619 109.532 108.800 0.187 0.000 2.732 36 G HA2 0.572 4.531 3.960 -0.001 0.000 0.296 36 G HA3 0.572 4.531 3.960 -0.001 0.000 0.296 36 G C -2.071 172.925 174.900 0.159 0.000 1.448 36 G CA -0.572 44.646 45.100 0.195 0.000 0.911 36 G HN 0.034 nan 8.290 nan 0.000 0.528 37 I N 1.509 122.212 120.570 0.221 0.000 2.534 37 I HA 0.646 4.816 4.170 -0.001 0.000 0.288 37 I C -1.102 175.210 176.117 0.324 0.000 1.077 37 I CA -0.954 60.462 61.300 0.194 0.000 1.051 37 I CB 1.971 40.053 38.000 0.137 0.000 1.234 37 I HN 0.310 nan 8.210 nan 0.000 0.425 38 V N 7.205 127.237 119.914 0.197 0.000 2.483 38 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 38 V C -0.397 175.789 176.094 0.153 0.000 1.035 38 V CA -0.406 62.039 62.300 0.242 0.000 0.896 38 V CB 1.567 33.475 31.823 0.141 0.000 0.986 38 V HN 0.647 nan 8.190 nan 0.000 0.447 39 H N 2.975 122.226 119.070 0.302 0.000 2.895 39 H HA 0.452 5.007 4.556 -0.001 0.000 0.373 39 H C -0.481 175.036 175.328 0.314 0.000 1.174 39 H CA -0.830 55.390 56.048 0.286 0.000 1.144 39 H CB 2.445 32.410 29.762 0.339 0.000 1.793 39 H HN 0.551 nan 8.280 nan 0.000 0.551 40 R N 1.480 122.241 120.500 0.435 0.000 2.441 40 R HA 0.371 4.710 4.340 -0.001 0.000 0.284 40 R C -0.550 175.971 176.300 0.368 0.000 1.070 40 R CA -0.132 56.229 56.100 0.435 0.000 1.047 40 R CB 0.209 30.707 30.300 0.330 0.000 1.016 40 R HN 0.674 nan 8.270 nan 0.000 0.477 41 C N 1.197 120.710 119.300 0.354 0.000 3.080 41 C HA 0.813 5.272 4.460 -0.001 0.000 0.307 41 C C -0.916 174.282 174.990 0.347 0.000 1.311 41 C CA -0.925 58.295 59.018 0.337 0.000 1.533 41 C CB 1.272 29.197 27.740 0.309 0.000 1.970 41 C HN 0.504 nan 8.230 nan 0.000 0.467 42 V N 1.589 121.713 119.914 0.351 0.000 2.531 42 V HA 0.443 4.562 4.120 -0.001 0.000 0.301 42 V C -0.136 176.150 176.094 0.319 0.000 1.034 42 V CA -0.068 62.403 62.300 0.285 0.000 0.865 42 V CB 1.478 33.391 31.823 0.149 0.000 0.995 42 V HN 1.001 nan 8.190 nan 0.000 0.424 43 E N 2.650 123.025 120.200 0.291 0.000 2.166 43 E HA 0.117 4.466 4.350 -0.001 0.000 0.279 43 E C 0.976 177.552 176.600 -0.040 0.000 1.095 43 E CA -0.050 56.319 56.400 -0.052 0.000 0.888 43 E CB 1.027 30.759 29.700 0.054 0.000 1.041 43 E HN 0.798 nan 8.360 nan 0.000 0.414 44 T N 2.336 116.843 114.554 -0.079 0.000 2.653 44 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 44 T C 1.910 176.596 174.700 -0.023 0.000 1.035 44 T CA 1.876 63.962 62.100 -0.023 0.000 1.154 44 T CB -0.276 68.583 68.868 -0.015 0.000 0.862 44 T HN 0.640 nan 8.240 nan 0.000 0.441 45 S N 2.234 117.907 115.700 -0.046 0.000 2.353 45 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 45 S C 2.270 176.869 174.600 -0.002 0.000 1.035 45 S CA 1.638 59.826 58.200 -0.020 0.000 1.025 45 S CB -0.693 62.493 63.200 -0.023 0.000 0.902 45 S HN 0.657 nan 8.310 nan 0.000 0.440 46 S N 0.540 116.245 115.700 0.008 0.000 2.517 46 S HA 0.320 4.790 4.470 -0.001 0.000 0.214 46 S C 0.654 175.258 174.600 0.007 0.000 0.991 46 S CA 0.093 58.303 58.200 0.017 0.000 0.906 46 S CB -0.435 62.791 63.200 0.042 0.000 0.789 46 S HN 0.562 nan 8.310 nan 0.000 0.513 47 K N 0.321 120.728 120.400 0.012 0.000 3.341 47 K HA -0.145 4.174 4.320 -0.001 0.000 0.305 47 K C -0.780 175.810 176.600 -0.016 0.000 1.270 47 K CA 0.759 57.050 56.287 0.006 0.000 0.897 47 K CB -1.559 30.939 32.500 -0.004 0.000 1.264 47 K HN 0.495 nan 8.250 nan 0.000 0.468 48 K N 1.204 121.591 120.400 -0.020 0.000 2.218 48 K HA 0.189 4.509 4.320 -0.001 0.000 0.276 48 K C 0.226 176.714 176.600 -0.186 0.000 1.022 48 K CA -0.098 56.099 56.287 -0.150 0.000 0.946 48 K CB 1.086 33.447 32.500 -0.231 0.000 1.000 48 K HN -0.066 nan 8.250 nan 0.000 0.468 49 T N 2.514 116.896 114.554 -0.287 0.000 2.856 49 T HA 0.326 4.675 4.350 -0.001 0.000 0.292 49 T C -0.837 173.668 174.700 -0.326 0.000 0.980 49 T CA -0.090 61.892 62.100 -0.196 0.000 1.091 49 T CB 0.177 68.900 68.868 -0.241 0.000 0.936 49 T HN 0.287 nan 8.240 nan 0.000 0.503 50 Y N 0.683 121.119 120.300 0.226 0.000 2.705 50 Y HA 0.587 5.136 4.550 -0.001 0.000 0.332 50 Y C -0.062 176.102 175.900 0.439 0.000 1.157 50 Y CA -1.363 56.924 58.100 0.312 0.000 1.091 50 Y CB 1.820 40.426 38.460 0.245 0.000 1.301 50 Y HN 0.450 nan 8.280 nan 0.000 0.488 51 M N 1.875 121.820 119.600 0.576 0.000 2.078 51 M HA 0.762 5.241 4.480 -0.001 0.000 0.320 51 M C -1.447 175.046 176.300 0.321 0.000 0.969 51 M CA -0.619 54.930 55.300 0.415 0.000 0.929 51 M CB 0.745 33.451 32.600 0.176 0.000 1.504 51 M HN 0.720 nan 8.290 nan 0.000 0.419 52 A N 5.281 128.257 122.820 0.261 0.000 2.292 52 A HA 0.511 4.830 4.320 -0.001 0.000 0.319 52 A C -0.874 176.805 177.584 0.159 0.000 1.206 52 A CA -0.643 51.444 52.037 0.083 0.000 0.835 52 A CB 0.699 19.661 19.000 -0.064 0.000 1.164 52 A HN 0.828 nan 8.150 nan 0.000 0.505 53 K N 3.200 123.643 120.400 0.072 0.000 2.339 53 K HA 0.497 4.816 4.320 -0.001 0.000 0.264 53 K C -1.759 174.865 176.600 0.040 0.000 0.986 53 K CA -0.380 56.019 56.287 0.186 0.000 0.866 53 K CB 0.498 33.166 32.500 0.280 0.000 1.103 53 K HN 0.508 nan 8.250 nan 0.000 0.441 54 F N 3.728 123.754 119.950 0.125 0.000 2.421 54 F HA 0.195 4.721 4.527 -0.001 0.000 0.358 54 F C 0.159 176.022 175.800 0.105 0.000 1.115 54 F CA -0.643 57.412 58.000 0.091 0.000 1.160 54 F CB 1.297 40.351 39.000 0.091 0.000 1.123 54 F HN 0.073 nan 8.300 nan 0.000 0.508 55 V N 5.051 125.089 119.914 0.207 0.000 2.348 55 V HA 0.173 4.293 4.120 -0.001 0.000 0.270 55 V C 0.081 176.285 176.094 0.182 0.000 1.037 55 V CA -1.142 61.268 62.300 0.182 0.000 0.872 55 V CB 0.640 32.534 31.823 0.118 0.000 1.002 55 V HN 0.572 nan 8.190 nan 0.000 0.464 56 K N 4.747 125.275 120.400 0.212 0.000 2.142 56 K HA 0.515 4.834 4.320 -0.001 0.000 0.250 56 K C -0.812 175.915 176.600 0.211 0.000 1.148 56 K CA -0.150 56.253 56.287 0.194 0.000 1.040 56 K CB 0.641 33.247 32.500 0.177 0.000 1.569 56 K HN 0.401 nan 8.250 nan 0.000 0.361 57 V N 1.748 121.746 119.914 0.141 0.000 3.007 57 V HA 0.442 4.561 4.120 -0.001 0.000 0.311 57 V C -0.602 175.531 176.094 0.065 0.000 1.120 57 V CA -0.942 61.415 62.300 0.095 0.000 0.980 57 V CB 2.576 34.424 31.823 0.042 0.000 1.033 57 V HN 0.570 nan 8.190 nan 0.000 0.429 58 K N 0.550 120.978 120.400 0.046 0.000 2.509 58 K HA 0.680 5.000 4.320 -0.001 0.000 0.266 58 K C 0.464 177.075 176.600 0.018 0.000 0.987 58 K CA 0.304 56.612 56.287 0.035 0.000 0.868 58 K CB 2.075 34.603 32.500 0.046 0.000 1.421 58 K HN 1.153 nan 8.250 nan 0.000 0.444 59 G N 0.653 109.462 108.800 0.014 0.000 2.611 59 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.301 59 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.301 59 G C 0.870 175.769 174.900 -0.002 0.000 1.233 59 G CA 0.715 45.819 45.100 0.007 0.000 0.993 59 G HN 0.611 nan 8.290 nan 0.000 0.553 60 T N 0.992 115.543 114.554 -0.006 0.000 2.778 60 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 60 T C 1.820 176.507 174.700 -0.021 0.000 1.050 60 T CA 2.196 64.289 62.100 -0.012 0.000 1.137 60 T CB -0.393 68.468 68.868 -0.012 0.000 0.860 60 T HN 0.526 nan 8.240 nan 0.000 0.468 61 D N 0.886 121.270 120.400 -0.028 0.000 2.269 61 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 61 D C 2.275 178.554 176.300 -0.034 0.000 0.963 61 D CA 0.581 54.554 54.000 -0.046 0.000 0.864 61 D CB -0.224 40.530 40.800 -0.076 0.000 0.936 61 D HN 0.455 nan 8.370 nan 0.000 0.505 62 Q N 0.095 119.885 119.800 -0.017 0.000 2.167 62 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 62 Q C 2.208 178.198 176.000 -0.016 0.000 0.970 62 Q CA 0.655 56.452 55.803 -0.010 0.000 0.855 62 Q CB 0.213 28.951 28.738 -0.001 0.000 0.911 62 Q HN 0.193 nan 8.270 nan 0.000 0.438 63 V N 1.257 121.160 119.914 -0.018 0.000 2.343 63 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 63 V C 2.227 178.307 176.094 -0.024 0.000 1.051 63 V CA 1.508 63.796 62.300 -0.020 0.000 1.036 63 V CB -0.539 31.273 31.823 -0.018 0.000 0.654 63 V HN 0.350 nan 8.190 nan 0.000 0.451 64 L N -0.405 120.801 121.223 -0.027 0.000 2.046 64 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 64 L C 2.458 179.315 176.870 -0.023 0.000 1.077 64 L CA 1.173 55.995 54.840 -0.030 0.000 0.747 64 L CB -0.638 41.397 42.059 -0.041 0.000 0.896 64 L HN 0.217 nan 8.230 nan 0.000 0.432 65 V N -0.234 119.667 119.914 -0.020 0.000 2.427 65 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 65 V C 2.359 178.445 176.094 -0.014 0.000 1.051 65 V CA 1.639 63.935 62.300 -0.007 0.000 1.048 65 V CB -0.542 31.281 31.823 -0.000 0.000 0.666 65 V HN 0.411 nan 8.190 nan 0.000 0.456 66 K N 0.021 120.407 120.400 -0.025 0.000 2.211 66 K HA -0.110 4.210 4.320 -0.001 0.000 0.203 66 K C 2.178 178.755 176.600 -0.038 0.000 1.050 66 K CA 0.983 57.248 56.287 -0.037 0.000 0.945 66 K CB -0.126 32.352 32.500 -0.037 0.000 0.732 66 K HN 0.448 nan 8.250 nan 0.000 0.451 67 K N 0.853 121.236 120.400 -0.030 0.000 2.103 67 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 67 K C 2.095 178.680 176.600 -0.025 0.000 1.052 67 K CA 1.064 57.333 56.287 -0.030 0.000 0.945 67 K CB 0.048 32.531 32.500 -0.030 0.000 0.722 67 K HN 0.220 nan 8.250 nan 0.000 0.443 68 E N 1.449 121.643 120.200 -0.009 0.000 2.077 68 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 68 E C 1.964 178.557 176.600 -0.012 0.000 0.989 68 E CA 0.951 57.360 56.400 0.015 0.000 0.800 68 E CB 0.002 29.731 29.700 0.049 0.000 0.746 68 E HN 0.243 nan 8.360 nan 0.000 0.452 69 I N 0.786 121.337 120.570 -0.032 0.000 2.286 69 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 69 I C 2.473 178.533 176.117 -0.095 0.000 1.115 69 I CA 0.766 62.020 61.300 -0.076 0.000 1.392 69 I CB -0.161 37.778 38.000 -0.101 0.000 1.065 69 I HN 0.083 nan 8.210 nan 0.000 0.418 70 S N 0.887 116.542 115.700 -0.075 0.000 2.368 70 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 70 S C 1.999 176.551 174.600 -0.079 0.000 1.030 70 S CA 1.276 59.432 58.200 -0.073 0.000 0.999 70 S CB -0.254 62.915 63.200 -0.053 0.000 0.844 70 S HN 0.344 nan 8.310 nan 0.000 0.459 71 I N 1.145 121.668 120.570 -0.077 0.000 2.179 71 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 71 I C 2.027 178.047 176.117 -0.163 0.000 1.088 71 I CA 1.148 62.390 61.300 -0.097 0.000 1.357 71 I CB -0.348 37.615 38.000 -0.061 0.000 1.051 71 I HN 0.227 nan 8.210 nan 0.000 0.409 72 L N 0.512 121.616 121.223 -0.198 0.000 2.201 72 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 72 L C 2.169 178.932 176.870 -0.178 0.000 1.105 72 L CA 1.207 55.900 54.840 -0.244 0.000 0.775 72 L CB -0.531 41.430 42.059 -0.163 0.000 0.913 72 L HN 0.337 nan 8.230 nan 0.000 0.440 73 N N -0.374 118.235 118.700 -0.151 0.000 2.336 73 N HA -0.077 4.662 4.740 -0.001 0.000 0.177 73 N C 1.603 177.058 175.510 -0.092 0.000 1.018 73 N CA 0.905 53.870 53.050 -0.142 0.000 0.878 73 N CB 0.295 38.694 38.487 -0.147 0.000 0.997 73 N HN 0.058 nan 8.380 nan 0.000 0.433 74 I N 0.282 120.807 120.570 -0.075 0.000 2.628 74 I HA 0.213 4.382 4.170 -0.001 0.000 0.255 74 I C 0.750 176.854 176.117 -0.021 0.000 1.119 74 I CA 0.401 61.677 61.300 -0.040 0.000 1.448 74 I CB -1.365 36.613 38.000 -0.037 0.000 1.133 74 I HN 0.062 nan 8.210 nan 0.000 0.438 75 A N 2.906 125.695 122.820 -0.052 0.000 3.118 75 A HA 0.243 4.562 4.320 -0.001 0.000 0.256 75 A C 0.388 178.101 177.584 0.215 0.000 1.667 75 A CA -0.288 51.778 52.037 0.049 0.000 1.338 75 A CB -0.891 18.052 19.000 -0.095 0.000 1.127 75 A HN 0.211 nan 8.150 nan 0.000 0.634 76 R N 0.627 121.205 120.500 0.129 0.000 2.390 76 R HA 0.503 4.843 4.340 -0.001 0.000 0.291 76 R C -0.524 175.654 176.300 -0.205 0.000 1.070 76 R CA -0.158 55.939 56.100 -0.004 0.000 1.014 76 R CB 0.671 30.971 30.300 -0.000 0.000 1.007 76 R HN 0.754 nan 8.270 nan 0.000 0.466 77 H N -0.022 118.864 119.070 -0.308 0.000 3.046 77 H HA 0.150 4.705 4.556 -0.001 0.000 0.361 77 H C 0.470 175.682 175.328 -0.193 0.000 1.235 77 H CA -0.719 55.055 56.048 -0.457 0.000 1.146 77 H CB 1.441 30.826 29.762 -0.629 0.000 1.859 77 H HN 0.496 nan 8.280 nan 0.000 0.548 78 R N 1.870 121.963 120.500 -0.679 0.000 2.139 78 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 78 R C -0.158 176.064 176.300 -0.129 0.000 1.145 78 R CA 2.261 58.145 56.100 -0.361 0.000 0.976 78 R CB -0.117 29.935 30.300 -0.414 0.000 0.866 78 R HN 0.690 nan 8.270 nan 0.000 0.449 79 N N -0.575 118.147 118.700 0.036 0.000 2.251 79 N HA 0.213 4.952 4.740 -0.001 0.000 0.217 79 N C -0.795 174.803 175.510 0.147 0.000 1.124 79 N CA -0.084 53.030 53.050 0.106 0.000 0.843 79 N CB 0.784 39.345 38.487 0.124 0.000 1.024 79 N HN 0.109 nan 8.380 nan 0.000 0.501 80 I N 1.225 121.899 120.570 0.174 0.000 2.378 80 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 80 I C -0.419 175.796 176.117 0.165 0.000 0.992 80 I CA -1.217 60.221 61.300 0.230 0.000 1.154 80 I CB 1.648 39.752 38.000 0.172 0.000 1.315 80 I HN -0.025 nan 8.210 nan 0.000 0.448 81 L N 7.323 128.671 121.223 0.209 0.000 2.706 81 L HA -0.137 4.202 4.340 -0.001 0.000 0.282 81 L C 0.184 177.186 176.870 0.219 0.000 1.219 81 L CA 0.711 55.648 54.840 0.162 0.000 0.935 81 L CB -0.396 41.697 42.059 0.057 0.000 1.204 81 L HN 0.466 nan 8.230 nan 0.000 0.491 82 H N 4.668 123.842 119.070 0.173 0.000 3.017 82 H HA 0.295 4.850 4.556 -0.001 0.000 0.276 82 H C -0.587 174.913 175.328 0.287 0.000 1.062 82 H CA -0.404 55.752 56.048 0.180 0.000 1.486 82 H CB 0.460 30.308 29.762 0.142 0.000 1.507 82 H HN 0.631 nan 8.280 nan 0.000 0.508 83 L N 6.070 127.157 121.223 -0.226 0.000 2.283 83 L HA 0.143 4.483 4.340 -0.001 0.000 0.287 83 L C 0.797 177.319 176.870 -0.581 0.000 1.073 83 L CA 0.130 54.746 54.840 -0.372 0.000 0.822 83 L CB 0.131 41.966 42.059 -0.373 0.000 1.186 83 L HN 0.841 nan 8.230 nan 0.000 0.436 84 H N 3.651 122.434 119.070 -0.478 0.000 2.372 84 H HA 0.221 4.777 4.556 -0.001 0.000 0.301 84 H C 0.055 175.155 175.328 -0.380 0.000 1.065 84 H CA 1.561 57.400 56.048 -0.349 0.000 1.364 84 H CB 0.482 30.037 29.762 -0.346 0.000 1.406 84 H HN 0.756 nan 8.280 nan 0.000 0.521 85 E N -0.640 119.157 120.200 -0.673 0.000 2.388 85 E HA 0.391 4.740 4.350 -0.001 0.000 0.280 85 E C -1.560 174.609 176.600 -0.719 0.000 1.019 85 E CA -0.414 55.535 56.400 -0.752 0.000 0.806 85 E CB 1.456 30.647 29.700 -0.848 0.000 1.246 85 E HN 0.284 nan 8.360 nan 0.000 0.443 86 S N 1.459 116.705 115.700 -0.756 0.000 2.541 86 S HA 0.780 5.249 4.470 -0.001 0.000 0.280 86 S C -1.098 173.061 174.600 -0.735 0.000 1.112 86 S CA -0.747 57.083 58.200 -0.615 0.000 0.925 86 S CB 0.831 63.784 63.200 -0.411 0.000 1.067 86 S HN 0.312 nan 8.310 nan 0.000 0.479 87 F N 0.716 120.528 119.950 -0.230 0.000 2.598 87 F HA 0.747 5.273 4.527 -0.001 0.000 0.327 87 F C 0.094 175.814 175.800 -0.132 0.000 1.057 87 F CA -0.572 57.325 58.000 -0.172 0.000 0.957 87 F CB 2.175 41.062 39.000 -0.189 0.000 1.278 87 F HN 0.887 nan 8.300 nan 0.000 0.484 88 E N -0.434 119.845 120.200 0.131 0.000 2.392 88 E HA 0.714 5.063 4.350 -0.001 0.000 0.279 88 E C -1.483 175.148 176.600 0.051 0.000 0.964 88 E CA -1.043 55.389 56.400 0.054 0.000 0.777 88 E CB 2.213 31.920 29.700 0.011 0.000 1.249 88 E HN 0.534 nan 8.360 nan 0.000 0.449 89 S N 1.175 116.897 115.700 0.036 0.000 2.705 89 S HA 0.379 4.848 4.470 -0.001 0.000 0.280 89 S C 0.217 174.834 174.600 0.027 0.000 1.174 89 S CA -0.849 57.370 58.200 0.031 0.000 0.823 89 S CB 1.160 64.379 63.200 0.032 0.000 1.162 89 S HN 0.556 nan 8.310 nan 0.000 0.487 90 M N 0.944 120.559 119.600 0.025 0.000 2.557 90 M HA 0.252 4.731 4.480 -0.001 0.000 0.259 90 M C 0.772 177.089 176.300 0.028 0.000 1.086 90 M CA 1.551 56.865 55.300 0.023 0.000 1.096 90 M CB -0.721 31.892 32.600 0.020 0.000 1.424 90 M HN 0.801 nan 8.290 nan 0.000 0.488 91 E N -1.159 119.063 120.200 0.037 0.000 2.846 91 E HA 0.230 4.580 4.350 -0.001 0.000 0.211 91 E C -0.410 176.226 176.600 0.060 0.000 0.975 91 E CA -0.058 56.369 56.400 0.046 0.000 1.211 91 E CB 1.014 30.740 29.700 0.045 0.000 1.052 91 E HN 0.342 nan 8.360 nan 0.000 0.487 92 E N 0.846 121.082 120.200 0.059 0.000 2.419 92 E HA 0.258 4.607 4.350 -0.001 0.000 0.285 92 E C -2.016 174.619 176.600 0.058 0.000 1.079 92 E CA -0.592 55.854 56.400 0.077 0.000 0.864 92 E CB 1.264 31.026 29.700 0.104 0.000 1.216 92 E HN -0.124 nan 8.360 nan 0.000 0.428 93 L N 2.042 123.298 121.223 0.055 0.000 2.354 93 L HA 0.641 4.980 4.340 -0.001 0.000 0.264 93 L C -0.878 175.981 176.870 -0.020 0.000 1.008 93 L CA -1.032 53.820 54.840 0.019 0.000 0.819 93 L CB 1.924 43.986 42.059 0.006 0.000 1.339 93 L HN 0.434 nan 8.230 nan 0.000 0.420 94 V N 2.964 122.835 119.914 -0.071 0.000 2.483 94 V HA 0.517 4.637 4.120 -0.001 0.000 0.297 94 V C -0.257 175.699 176.094 -0.229 0.000 1.027 94 V CA -0.477 61.691 62.300 -0.221 0.000 0.855 94 V CB 1.728 33.347 31.823 -0.340 0.000 0.995 94 V HN 0.677 nan 8.190 nan 0.000 0.424 95 M N 6.050 125.487 119.600 -0.271 0.000 2.101 95 M HA 0.571 5.051 4.480 -0.001 0.000 0.340 95 M C -0.849 175.130 176.300 -0.535 0.000 1.057 95 M CA -0.145 54.894 55.300 -0.436 0.000 0.984 95 M CB 1.529 33.929 32.600 -0.334 0.000 1.560 95 M HN 0.443 nan 8.290 nan 0.000 0.435 96 I N 4.073 124.271 120.570 -0.620 0.000 2.307 96 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 96 I C -0.837 175.020 176.117 -0.433 0.000 1.021 96 I CA -0.274 60.767 61.300 -0.432 0.000 1.224 96 I CB 0.479 38.217 38.000 -0.436 0.000 1.376 96 I HN 0.517 nan 8.210 nan 0.000 0.470 97 F N 3.668 123.650 119.950 0.053 0.000 2.557 97 F HA 0.371 4.897 4.527 -0.001 0.000 0.336 97 F C 0.778 176.780 175.800 0.336 0.000 1.058 97 F CA -0.917 57.164 58.000 0.135 0.000 0.988 97 F CB 0.866 39.918 39.000 0.088 0.000 1.275 97 F HN 0.442 nan 8.300 nan 0.000 0.488 98 E N 0.243 120.803 120.200 0.601 0.000 2.408 98 E HA 0.105 4.455 4.350 -0.001 0.000 0.259 98 E C -1.338 175.497 176.600 0.392 0.000 1.110 98 E CA -0.392 56.325 56.400 0.528 0.000 0.929 98 E CB 0.667 30.599 29.700 0.385 0.000 0.971 98 E HN 0.446 nan 8.360 nan 0.000 0.438 99 F N 2.888 122.943 119.950 0.175 0.000 2.404 99 F HA 0.270 4.796 4.527 -0.001 0.000 0.358 99 F C -0.667 175.180 175.800 0.079 0.000 1.120 99 F CA -0.966 57.106 58.000 0.119 0.000 1.144 99 F CB 0.484 39.522 39.000 0.063 0.000 1.133 99 F HN 0.345 nan 8.300 nan 0.000 0.495 100 I N 5.587 126.102 120.570 -0.092 0.000 2.359 100 I HA 0.168 4.338 4.170 -0.001 0.000 0.294 100 I C 0.817 176.913 176.117 -0.036 0.000 0.987 100 I CA -0.226 61.071 61.300 -0.005 0.000 1.225 100 I CB 1.473 39.448 38.000 -0.041 0.000 1.366 100 I HN 0.710 nan 8.210 nan 0.000 0.466 101 S N 2.759 118.537 115.700 0.130 0.000 2.559 101 S HA 0.237 4.706 4.470 -0.001 0.000 0.226 101 S C 0.860 175.517 174.600 0.096 0.000 1.000 101 S CA -0.274 58.024 58.200 0.163 0.000 0.948 101 S CB 0.364 63.721 63.200 0.261 0.000 0.870 101 S HN 0.668 nan 8.310 nan 0.000 0.497 102 G N 1.421 110.270 108.800 0.082 0.000 2.570 102 G HA2 0.588 4.547 3.960 -0.001 0.000 0.276 102 G HA3 0.588 4.547 3.960 -0.001 0.000 0.276 102 G C -0.441 174.507 174.900 0.080 0.000 1.346 102 G CA -0.688 44.464 45.100 0.087 0.000 1.034 102 G HN 0.380 nan 8.290 nan 0.000 0.512 103 L N -0.859 120.424 121.223 0.100 0.000 2.286 103 L HA 0.387 4.726 4.340 -0.001 0.000 0.265 103 L C -0.460 176.514 176.870 0.172 0.000 1.012 103 L CA -1.132 53.763 54.840 0.091 0.000 0.818 103 L CB 2.072 44.144 42.059 0.022 0.000 1.337 103 L HN 0.719 nan 8.230 nan 0.000 0.438 104 D N -0.728 119.752 120.400 0.133 0.000 2.329 104 D HA 0.121 4.760 4.640 -0.001 0.000 0.246 104 D C 1.028 177.412 176.300 0.140 0.000 1.111 104 D CA -0.405 53.688 54.000 0.155 0.000 0.941 104 D CB 1.379 42.282 40.800 0.171 0.000 1.169 104 D HN 0.530 nan 8.370 nan 0.000 0.441 105 I N 0.004 120.673 120.570 0.164 0.000 2.236 105 I HA -0.309 3.860 4.170 -0.001 0.000 0.249 105 I C 1.364 177.352 176.117 -0.214 0.000 1.102 105 I CA 1.363 62.666 61.300 0.003 0.000 1.365 105 I CB -0.057 37.808 38.000 -0.225 0.000 1.051 105 I HN 0.390 nan 8.210 nan 0.000 0.420 106 F N 0.985 120.793 119.950 -0.236 0.000 2.186 106 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 106 F C 2.458 177.976 175.800 -0.470 0.000 1.090 106 F CA 1.444 59.162 58.000 -0.469 0.000 1.307 106 F CB -0.330 38.039 39.000 -1.052 0.000 1.019 106 F HN 0.083 nan 8.300 nan 0.000 0.489 107 E N -0.288 119.787 120.200 -0.209 0.000 2.072 107 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 107 E C 2.270 178.835 176.600 -0.058 0.000 0.982 107 E CA 0.635 56.995 56.400 -0.067 0.000 0.803 107 E CB -0.158 29.562 29.700 0.032 0.000 0.755 107 E HN 0.273 nan 8.360 nan 0.000 0.453 108 R N 1.255 121.682 120.500 -0.122 0.000 2.096 108 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 108 R C 2.471 178.722 176.300 -0.081 0.000 1.127 108 R CA 1.394 57.352 56.100 -0.238 0.000 0.968 108 R CB -0.268 29.675 30.300 -0.595 0.000 0.861 108 R HN 0.288 nan 8.270 nan 0.000 0.440 109 I N -2.051 118.516 120.570 -0.004 0.000 3.111 109 I HA -0.023 4.147 4.170 -0.001 0.000 0.272 109 I C 0.853 177.000 176.117 0.051 0.000 1.268 109 I CA 0.910 62.286 61.300 0.128 0.000 1.467 109 I CB -0.258 37.734 38.000 -0.013 0.000 1.087 109 I HN 0.007 nan 8.210 nan 0.000 0.467 110 N N 1.853 120.572 118.700 0.031 0.000 2.461 110 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 110 N C 1.070 176.612 175.510 0.055 0.000 1.134 110 N CA 1.009 54.092 53.050 0.054 0.000 0.878 110 N CB -0.002 38.525 38.487 0.067 0.000 0.972 110 N HN 0.662 nan 8.380 nan 0.000 0.456 111 T N -3.235 111.349 114.554 0.051 0.000 2.891 111 T HA 0.355 4.704 4.350 -0.001 0.000 0.294 111 T C 1.165 175.895 174.700 0.049 0.000 1.065 111 T CA -0.383 61.745 62.100 0.048 0.000 0.936 111 T CB 1.047 69.938 68.868 0.038 0.000 1.415 111 T HN -0.129 nan 8.240 nan 0.000 0.572 112 S N -0.856 114.868 115.700 0.040 0.000 2.549 112 S HA 0.386 4.855 4.470 -0.001 0.000 0.225 112 S C 2.126 176.739 174.600 0.021 0.000 1.039 112 S CA 0.055 58.269 58.200 0.023 0.000 0.942 112 S CB -0.071 63.138 63.200 0.015 0.000 0.881 112 S HN 0.866 nan 8.310 nan 0.000 0.503 113 A N 0.855 123.699 122.820 0.040 0.000 2.066 113 A HA 0.271 4.590 4.320 -0.001 0.000 0.218 113 A C 0.451 178.083 177.584 0.079 0.000 1.157 113 A CA 0.647 52.708 52.037 0.041 0.000 0.670 113 A CB -0.265 18.757 19.000 0.037 0.000 0.804 113 A HN 0.420 nan 8.150 nan 0.000 0.453 114 F N 0.795 120.695 119.950 -0.084 0.000 2.420 114 F HA 0.496 5.023 4.527 -0.001 0.000 0.342 114 F C -0.247 175.487 175.800 -0.110 0.000 1.113 114 F CA -1.090 56.844 58.000 -0.111 0.000 1.059 114 F CB 1.183 40.099 39.000 -0.141 0.000 1.128 114 F HN 0.103 nan 8.300 nan 0.000 0.475 115 E N 5.981 125.718 120.200 -0.771 0.000 2.165 115 E HA 0.279 4.629 4.350 -0.001 0.000 0.266 115 E C -1.439 174.618 176.600 -0.904 0.000 0.889 115 E CA -1.128 54.904 56.400 -0.613 0.000 0.756 115 E CB 2.292 31.770 29.700 -0.369 0.000 1.131 115 E HN 0.503 nan 8.360 nan 0.000 0.411 116 L N 4.166 125.022 121.223 -0.612 0.000 2.367 116 L HA 0.263 4.602 4.340 -0.001 0.000 0.275 116 L C -0.651 176.020 176.870 -0.331 0.000 1.129 116 L CA 0.342 54.896 54.840 -0.476 0.000 0.839 116 L CB 0.108 41.957 42.059 -0.350 0.000 1.133 116 L HN 0.625 nan 8.230 nan 0.000 0.453 117 N N 0.663 119.209 118.700 -0.256 0.000 2.934 117 N HA 0.226 4.966 4.740 -0.001 0.000 0.253 117 N C -0.021 175.437 175.510 -0.087 0.000 1.466 117 N CA -0.691 52.262 53.050 -0.161 0.000 0.858 117 N CB 0.473 38.863 38.487 -0.162 0.000 1.459 117 N HN 0.509 nan 8.380 nan 0.000 0.532 118 E N -0.518 119.664 120.200 -0.030 0.000 2.150 118 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 118 E C 1.471 178.069 176.600 -0.004 0.000 0.985 118 E CA 0.699 57.130 56.400 0.052 0.000 0.814 118 E CB 0.104 29.883 29.700 0.132 0.000 0.752 118 E HN 0.493 nan 8.360 nan 0.000 0.466 119 R N 0.572 121.044 120.500 -0.046 0.000 2.081 119 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 119 R C 1.888 178.153 176.300 -0.059 0.000 1.131 119 R CA 1.378 57.434 56.100 -0.074 0.000 0.960 119 R CB 0.057 30.316 30.300 -0.068 0.000 0.856 119 R HN 0.118 nan 8.270 nan 0.000 0.436 120 E N 0.548 120.732 120.200 -0.028 0.000 2.077 120 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 120 E C 2.085 178.730 176.600 0.075 0.000 0.989 120 E CA 1.129 57.568 56.400 0.065 0.000 0.800 120 E CB -0.167 29.596 29.700 0.105 0.000 0.746 120 E HN 0.469 nan 8.360 nan 0.000 0.452 121 I N 0.589 121.164 120.570 0.009 0.000 2.202 121 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 121 I C 2.467 178.536 176.117 -0.079 0.000 1.091 121 I CA 0.689 61.992 61.300 0.005 0.000 1.368 121 I CB -0.345 37.707 38.000 0.087 0.000 1.058 121 I HN -0.078 nan 8.210 nan 0.000 0.410 122 V N 0.007 119.745 119.914 -0.293 0.000 2.287 122 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 122 V C 2.635 178.576 176.094 -0.255 0.000 1.053 122 V CA 2.278 64.213 62.300 -0.609 0.000 1.027 122 V CB -0.593 30.806 31.823 -0.707 0.000 0.646 122 V HN 0.438 nan 8.190 nan 0.000 0.447 123 S N -1.450 114.185 115.700 -0.109 0.000 2.370 123 S HA -0.263 4.207 4.470 -0.001 0.000 0.226 123 S C 1.962 176.606 174.600 0.074 0.000 1.033 123 S CA 2.111 60.298 58.200 -0.021 0.000 1.011 123 S CB -0.403 62.813 63.200 0.027 0.000 0.852 123 S HN 0.683 nan 8.310 nan 0.000 0.457 124 Y N 1.826 122.111 120.300 -0.026 0.000 2.133 124 Y HA -0.077 4.473 4.550 -0.001 0.000 0.287 124 Y C 2.221 178.099 175.900 -0.037 0.000 1.134 124 Y CA 1.829 59.910 58.100 -0.032 0.000 1.133 124 Y CB -0.667 37.789 38.460 -0.006 0.000 0.987 124 Y HN 0.101 nan 8.280 nan 0.000 0.502 125 V N 0.480 120.549 119.914 0.258 0.000 2.407 125 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 125 V C 2.476 178.593 176.094 0.039 0.000 1.055 125 V CA 2.272 64.663 62.300 0.152 0.000 1.049 125 V CB -0.986 30.895 31.823 0.095 0.000 0.662 125 V HN 0.573 nan 8.190 nan 0.000 0.455 126 H N 0.522 119.530 119.070 -0.103 0.000 2.353 126 H HA -0.155 4.400 4.556 -0.001 0.000 0.300 126 H C 2.360 177.662 175.328 -0.044 0.000 1.090 126 H CA 2.166 58.165 56.048 -0.082 0.000 1.327 126 H CB 0.127 29.818 29.762 -0.118 0.000 1.383 126 H HN 0.534 nan 8.280 nan 0.000 0.508 127 Q N -0.288 119.581 119.800 0.115 0.000 2.079 127 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 127 Q C 2.664 178.643 176.000 -0.035 0.000 0.974 127 Q CA 1.374 57.206 55.803 0.049 0.000 0.840 127 Q CB 0.198 28.910 28.738 -0.042 0.000 0.898 127 Q HN 0.248 nan 8.270 nan 0.000 0.430 128 V N 0.167 120.014 119.914 -0.112 0.000 2.343 128 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 128 V C 2.273 178.306 176.094 -0.102 0.000 1.051 128 V CA 1.426 63.640 62.300 -0.143 0.000 1.036 128 V CB -0.526 31.211 31.823 -0.143 0.000 0.654 128 V HN 0.509 nan 8.190 nan 0.000 0.451 129 C N -0.184 119.081 119.300 -0.059 0.000 2.435 129 C HA -0.122 4.338 4.460 -0.001 0.000 0.279 129 C C 2.680 177.610 174.990 -0.100 0.000 1.321 129 C CA 0.891 59.870 59.018 -0.065 0.000 1.752 129 C CB -0.937 26.779 27.740 -0.039 0.000 1.959 129 C HN 0.625 nan 8.230 nan 0.000 0.500 130 E N 0.906 121.064 120.200 -0.070 0.000 2.072 130 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 130 E C 2.375 178.875 176.600 -0.167 0.000 0.985 130 E CA 1.300 57.691 56.400 -0.015 0.000 0.801 130 E CB -0.242 29.550 29.700 0.154 0.000 0.750 130 E HN 0.662 nan 8.360 nan 0.000 0.452 131 A N 1.209 123.895 122.820 -0.224 0.000 1.902 131 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 131 A C 2.187 179.619 177.584 -0.253 0.000 1.181 131 A CA 1.068 52.868 52.037 -0.394 0.000 0.623 131 A CB -0.619 18.281 19.000 -0.167 0.000 0.818 131 A HN 0.132 nan 8.150 nan 0.000 0.443 132 L N -0.890 120.169 121.223 -0.274 0.000 2.093 132 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 132 L C 2.907 179.460 176.870 -0.529 0.000 1.085 132 L CA 1.723 56.272 54.840 -0.485 0.000 0.755 132 L CB -0.504 41.271 42.059 -0.473 0.000 0.904 132 L HN 0.621 nan 8.230 nan 0.000 0.435 133 Q N -0.048 119.611 119.800 -0.236 0.000 2.084 133 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 133 Q C 2.265 178.263 176.000 -0.003 0.000 0.978 133 Q CA 2.009 57.764 55.803 -0.081 0.000 0.844 133 Q CB -0.190 28.545 28.738 -0.005 0.000 0.898 133 Q HN 0.420 nan 8.270 nan 0.000 0.426 134 F N 0.893 120.747 119.950 -0.159 0.000 2.075 134 F HA -0.185 4.341 4.527 -0.001 0.000 0.297 134 F C 1.781 177.600 175.800 0.031 0.000 1.113 134 F CA 1.441 59.399 58.000 -0.070 0.000 1.218 134 F CB -0.358 38.482 39.000 -0.267 0.000 0.984 134 F HN 0.056 nan 8.300 nan 0.000 0.472 135 L N -0.335 120.795 121.223 -0.154 0.000 2.042 135 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 135 L C 2.541 179.424 176.870 0.022 0.000 1.076 135 L CA 1.905 56.663 54.840 -0.138 0.000 0.749 135 L CB -1.084 40.988 42.059 0.022 0.000 0.893 135 L HN 0.297 nan 8.230 nan 0.000 0.432 136 H N -1.215 117.815 119.070 -0.066 0.000 2.457 136 H HA -0.103 4.452 4.556 -0.001 0.000 0.294 136 H C 2.484 177.777 175.328 -0.059 0.000 1.064 136 H CA 0.970 56.987 56.048 -0.051 0.000 1.330 136 H CB 0.156 29.899 29.762 -0.033 0.000 1.395 136 H HN 0.418 nan 8.280 nan 0.000 0.541 137 S N 0.217 115.942 115.700 0.042 0.000 2.481 137 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 137 S C 1.148 175.638 174.600 -0.183 0.000 0.996 137 S CA 0.943 59.110 58.200 -0.055 0.000 0.942 137 S CB -0.206 62.958 63.200 -0.060 0.000 0.768 137 S HN 0.493 nan 8.310 nan 0.000 0.520 138 H N 1.633 120.590 119.070 -0.188 0.000 2.520 138 H HA 0.397 4.952 4.556 -0.001 0.000 0.284 138 H C 0.699 175.967 175.328 -0.100 0.000 1.037 138 H CA 0.011 55.951 56.048 -0.181 0.000 1.168 138 H CB -0.292 29.289 29.762 -0.301 0.000 1.497 138 H HN 0.531 nan 8.280 nan 0.000 0.547 139 N N 0.742 119.450 118.700 0.013 0.000 2.747 139 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 139 N C -0.918 174.600 175.510 0.014 0.000 1.107 139 N CA -0.002 53.050 53.050 0.003 0.000 0.707 139 N CB -0.840 37.642 38.487 -0.007 0.000 1.054 139 N HN 0.316 nan 8.380 nan 0.000 0.555 140 I N 1.015 121.609 120.570 0.040 0.000 2.321 140 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 140 I C 1.159 177.286 176.117 0.016 0.000 0.998 140 I CA -0.497 60.822 61.300 0.033 0.000 1.227 140 I CB 1.624 39.648 38.000 0.040 0.000 1.368 140 I HN 0.101 nan 8.210 nan 0.000 0.466 141 G N 3.808 112.537 108.800 -0.118 0.000 2.322 141 G HA2 0.149 4.108 3.960 -0.001 0.000 0.309 141 G HA3 0.149 4.108 3.960 -0.001 0.000 0.309 141 G C 0.447 175.018 174.900 -0.550 0.000 1.121 141 G CA -0.223 44.577 45.100 -0.500 0.000 0.886 141 G HN 0.751 nan 8.290 nan 0.000 0.447 142 H N 2.527 121.278 119.070 -0.531 0.000 2.329 142 H HA -0.050 4.505 4.556 -0.001 0.000 0.306 142 H C 1.103 176.345 175.328 -0.142 0.000 1.062 142 H CA 1.358 57.260 56.048 -0.242 0.000 1.364 142 H CB 0.117 29.797 29.762 -0.137 0.000 1.409 142 H HN 0.544 nan 8.280 nan 0.000 0.519 143 F N -0.111 119.953 119.950 0.191 0.000 2.871 143 F HA -0.216 4.310 4.527 -0.001 0.000 0.326 143 F C 0.096 175.990 175.800 0.158 0.000 0.675 143 F CA 1.093 59.187 58.000 0.156 0.000 1.188 143 F CB -1.604 37.521 39.000 0.207 0.000 1.567 143 F HN 0.298 nan 8.300 nan 0.000 0.325 144 D N 0.474 121.080 120.400 0.343 0.000 2.837 144 D HA 0.255 4.894 4.640 -0.001 0.000 0.340 144 D C 0.231 176.642 176.300 0.186 0.000 1.451 144 D CA -0.018 54.131 54.000 0.249 0.000 0.798 144 D CB 0.369 41.234 40.800 0.109 0.000 1.169 144 D HN -0.012 nan 8.370 nan 0.000 0.449 145 I N 2.111 122.736 120.570 0.092 0.000 2.293 145 I HA 0.168 4.337 4.170 -0.001 0.000 0.299 145 I C 0.602 176.669 176.117 -0.083 0.000 1.153 145 I CA 0.428 61.694 61.300 -0.057 0.000 1.302 145 I CB -0.590 37.376 38.000 -0.056 0.000 1.460 145 I HN -0.225 nan 8.210 nan 0.000 0.552 146 R N 6.006 126.421 120.500 -0.142 0.000 2.808 146 R HA 0.365 4.705 4.340 -0.001 0.000 0.272 146 R C -1.870 174.400 176.300 -0.049 0.000 0.995 146 R CA -1.506 54.398 56.100 -0.326 0.000 0.917 146 R CB 1.793 31.820 30.300 -0.455 0.000 1.217 146 R HN 0.030 nan 8.270 nan 0.000 0.471 147 P HA -0.236 nan 4.420 nan 0.000 0.216 147 P C 0.832 178.288 177.300 0.259 0.000 1.150 147 P CA 1.257 64.553 63.100 0.327 0.000 0.837 147 P CB 0.233 32.299 31.700 0.611 0.000 0.786 148 E N -1.029 119.280 120.200 0.181 0.000 2.418 148 E HA -0.117 4.233 4.350 -0.001 0.000 0.197 148 E C 0.553 177.204 176.600 0.084 0.000 1.026 148 E CA 0.931 57.431 56.400 0.166 0.000 0.862 148 E CB -0.834 28.945 29.700 0.132 0.000 0.799 148 E HN 0.257 nan 8.360 nan 0.000 0.518 149 N N 0.642 119.364 118.700 0.038 0.000 2.235 149 N HA 0.252 4.991 4.740 -0.001 0.000 0.209 149 N C -0.319 175.159 175.510 -0.053 0.000 1.122 149 N CA 0.105 53.145 53.050 -0.016 0.000 0.845 149 N CB 0.861 39.325 38.487 -0.038 0.000 1.004 149 N HN 0.242 nan 8.380 nan 0.000 0.499 150 I N 1.731 122.287 120.570 -0.023 0.000 2.439 150 I HA 0.347 4.517 4.170 -0.001 0.000 0.285 150 I C -0.838 175.228 176.117 -0.085 0.000 1.021 150 I CA -0.588 60.647 61.300 -0.108 0.000 1.091 150 I CB 1.690 39.580 38.000 -0.184 0.000 1.242 150 I HN -0.299 nan 8.210 nan 0.000 0.439 151 I N 5.494 125.992 120.570 -0.120 0.000 2.530 151 I HA 0.349 4.518 4.170 -0.001 0.000 0.297 151 I C -0.297 175.748 176.117 -0.119 0.000 1.011 151 I CA -0.928 60.332 61.300 -0.067 0.000 1.107 151 I CB 1.498 39.487 38.000 -0.018 0.000 1.285 151 I HN 0.370 nan 8.210 nan 0.000 0.436 152 Y N 3.011 123.298 120.300 -0.021 0.000 2.411 152 Y HA 0.025 4.575 4.550 -0.001 0.000 0.333 152 Y C 1.749 177.635 175.900 -0.023 0.000 1.186 152 Y CA 0.468 58.549 58.100 -0.032 0.000 1.381 152 Y CB 0.628 39.053 38.460 -0.058 0.000 1.273 152 Y HN 0.591 nan 8.280 nan 0.000 0.546 153 Q N 0.772 120.654 119.800 0.137 0.000 2.045 153 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 153 Q C 0.495 176.551 176.000 0.094 0.000 0.991 153 Q CA 2.011 57.866 55.803 0.086 0.000 0.851 153 Q CB 0.131 28.908 28.738 0.064 0.000 0.911 153 Q HN 0.873 nan 8.270 nan 0.000 0.418 154 T N -4.316 110.293 114.554 0.092 0.000 2.831 154 T HA 0.390 4.740 4.350 -0.001 0.000 0.287 154 T C 0.331 175.050 174.700 0.032 0.000 1.070 154 T CA -0.939 61.201 62.100 0.067 0.000 1.010 154 T CB 1.136 70.031 68.868 0.045 0.000 1.264 154 T HN 0.057 nan 8.240 nan 0.000 0.532 155 R N -0.291 120.213 120.500 0.007 0.000 2.307 155 R HA 0.170 4.509 4.340 -0.001 0.000 0.199 155 R C 1.762 178.009 176.300 -0.089 0.000 1.000 155 R CA 0.548 56.621 56.100 -0.045 0.000 1.023 155 R CB -0.018 30.269 30.300 -0.021 0.000 0.908 155 R HN 0.583 nan 8.270 nan 0.000 0.473 156 R N -1.047 119.418 120.500 -0.058 0.000 2.369 156 R HA 0.129 4.468 4.340 -0.001 0.000 0.210 156 R C 0.733 176.999 176.300 -0.057 0.000 0.881 156 R CA -0.061 56.003 56.100 -0.059 0.000 1.031 156 R CB 0.630 30.915 30.300 -0.026 0.000 1.184 156 R HN -0.107 nan 8.270 nan 0.000 0.581 157 S N 0.353 116.037 115.700 -0.027 0.000 2.585 157 S HA 0.039 4.508 4.470 -0.001 0.000 0.273 157 S C 1.198 175.833 174.600 0.058 0.000 1.339 157 S CA -0.268 57.945 58.200 0.022 0.000 1.028 157 S CB 1.084 64.319 63.200 0.060 0.000 0.906 157 S HN 0.329 nan 8.310 nan 0.000 0.528 158 S N 2.099 117.866 115.700 0.112 0.000 2.511 158 S HA 0.149 4.618 4.470 -0.001 0.000 0.214 158 S C 0.547 175.313 174.600 0.277 0.000 0.997 158 S CA -0.307 58.027 58.200 0.224 0.000 0.908 158 S CB -0.257 63.018 63.200 0.125 0.000 0.803 158 S HN 0.635 nan 8.310 nan 0.000 0.504 159 T N 4.415 119.066 114.554 0.161 0.000 2.870 159 T HA 0.488 4.837 4.350 -0.001 0.000 0.300 159 T C 0.037 174.744 174.700 0.012 0.000 0.989 159 T CA -0.247 61.889 62.100 0.060 0.000 1.139 159 T CB 0.228 69.111 68.868 0.024 0.000 0.920 159 T HN 0.479 nan 8.240 nan 0.000 0.537 160 I N 0.286 120.774 120.570 -0.137 0.000 2.707 160 I HA 0.760 4.929 4.170 -0.001 0.000 0.309 160 I C -0.498 175.511 176.117 -0.179 0.000 1.001 160 I CA -0.850 60.270 61.300 -0.300 0.000 1.129 160 I CB 1.321 38.965 38.000 -0.593 0.000 1.308 160 I HN 0.109 nan 8.210 nan 0.000 0.466 161 K N 5.311 125.612 120.400 -0.164 0.000 2.507 161 K HA 0.535 4.854 4.320 -0.001 0.000 0.252 161 K C -1.095 175.459 176.600 -0.077 0.000 0.943 161 K CA -0.372 55.875 56.287 -0.066 0.000 0.808 161 K CB 2.217 34.710 32.500 -0.012 0.000 1.142 161 K HN 0.701 nan 8.250 nan 0.000 0.426 162 I N 4.971 125.525 120.570 -0.027 0.000 2.396 162 I HA 0.112 4.281 4.170 -0.001 0.000 0.289 162 I C 1.691 177.845 176.117 0.061 0.000 1.056 162 I CA -0.013 61.241 61.300 -0.077 0.000 1.365 162 I CB 0.436 38.342 38.000 -0.157 0.000 1.407 162 I HN 0.610 nan 8.210 nan 0.000 0.509 163 I N 1.745 122.294 120.570 -0.034 0.000 4.057 163 I HA 0.326 4.495 4.170 -0.001 0.000 0.334 163 I C 0.443 176.553 176.117 -0.012 0.000 1.308 163 I CA 0.051 61.353 61.300 0.005 0.000 1.125 163 I CB 0.292 38.244 38.000 -0.079 0.000 1.034 163 I HN 0.409 nan 8.210 nan 0.000 0.401 164 E N 1.127 121.219 120.200 -0.181 0.000 2.158 164 E HA 0.447 4.797 4.350 -0.001 0.000 0.271 164 E C -0.930 175.351 176.600 -0.530 0.000 0.911 164 E CA -0.582 55.713 56.400 -0.175 0.000 0.767 164 E CB 0.938 30.584 29.700 -0.091 0.000 1.120 164 E HN 0.285 nan 8.360 nan 0.000 0.405 165 F N 2.195 122.133 119.950 -0.020 0.000 2.856 165 F HA 0.321 4.847 4.527 -0.001 0.000 0.333 165 F C 1.511 177.260 175.800 -0.085 0.000 1.200 165 F CA -0.307 57.625 58.000 -0.113 0.000 1.128 165 F CB 1.082 40.075 39.000 -0.012 0.000 1.172 165 F HN 0.671 nan 8.300 nan 0.000 0.511 166 G N -0.374 108.454 108.800 0.047 0.000 2.559 166 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 166 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 166 G C 1.192 176.113 174.900 0.036 0.000 1.126 166 G CA 0.684 45.815 45.100 0.051 0.000 0.778 166 G HN 0.381 nan 8.290 nan 0.000 0.543 167 Q N -0.630 119.186 119.800 0.027 0.000 2.164 167 Q HA 0.391 4.730 4.340 -0.001 0.000 0.226 167 Q C 0.762 176.841 176.000 0.131 0.000 0.813 167 Q CA -0.289 55.568 55.803 0.090 0.000 0.978 167 Q CB 1.327 30.177 28.738 0.186 0.000 1.149 167 Q HN 0.342 nan 8.270 nan 0.000 0.489 168 A N 2.540 125.374 122.820 0.023 0.000 2.462 168 A HA 0.449 4.769 4.320 -0.001 0.000 0.243 168 A C 0.165 177.769 177.584 0.033 0.000 1.076 168 A CA 0.112 52.163 52.037 0.023 0.000 0.773 168 A CB 0.121 19.152 19.000 0.051 0.000 1.010 168 A HN 0.408 nan 8.150 nan 0.000 0.493 169 R N 1.352 121.866 120.500 0.023 0.000 2.687 169 R HA 0.355 4.694 4.340 -0.001 0.000 0.265 169 R C -1.365 174.926 176.300 -0.016 0.000 1.048 169 R CA -0.806 55.274 56.100 -0.033 0.000 0.884 169 R CB 0.755 30.961 30.300 -0.156 0.000 1.258 169 R HN 0.651 nan 8.270 nan 0.000 0.469 170 Q N 1.874 121.662 119.800 -0.020 0.000 2.332 170 Q HA 0.194 4.533 4.340 -0.001 0.000 0.263 170 Q C -0.349 175.654 176.000 0.005 0.000 0.979 170 Q CA -0.112 55.690 55.803 -0.001 0.000 0.885 170 Q CB 1.025 29.763 28.738 -0.000 0.000 1.218 170 Q HN 0.421 nan 8.270 nan 0.000 0.405 171 L N 3.760 125.004 121.223 0.036 0.000 2.404 171 L HA 0.187 4.527 4.340 -0.001 0.000 0.277 171 L C 0.430 177.338 176.870 0.064 0.000 1.184 171 L CA -0.030 54.858 54.840 0.081 0.000 1.013 171 L CB -0.367 41.758 42.059 0.110 0.000 1.318 171 L HN 0.328 nan 8.230 nan 0.000 0.435 172 K N 4.806 125.240 120.400 0.057 0.000 2.297 172 K HA 0.295 4.614 4.320 -0.001 0.000 0.286 172 K C -2.308 174.331 176.600 0.066 0.000 1.053 172 K CA -1.716 54.599 56.287 0.047 0.000 0.940 172 K CB 0.958 33.477 32.500 0.032 0.000 1.019 172 K HN 0.086 nan 8.250 nan 0.000 0.475 173 P HA -0.053 nan 4.420 nan 0.000 0.262 173 P C 0.225 177.552 177.300 0.046 0.000 1.182 173 P CA 1.032 64.159 63.100 0.046 0.000 0.761 173 P CB 0.605 32.322 31.700 0.028 0.000 0.795 174 G N 2.037 110.866 108.800 0.048 0.000 2.176 174 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 174 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 174 G C 0.113 175.048 174.900 0.058 0.000 0.979 174 G CA -0.196 44.928 45.100 0.040 0.000 0.641 174 G HN 0.518 nan 8.290 nan 0.000 0.530 175 D N 0.784 121.244 120.400 0.100 0.000 2.424 175 D HA 0.484 5.123 4.640 -0.001 0.000 0.244 175 D C 0.308 176.714 176.300 0.176 0.000 1.134 175 D CA 0.289 54.382 54.000 0.156 0.000 0.881 175 D CB 0.387 41.316 40.800 0.215 0.000 1.191 175 D HN 0.325 nan 8.370 nan 0.000 0.445 176 N N 1.686 120.477 118.700 0.152 0.000 2.354 176 N HA 0.579 5.319 4.740 -0.001 0.000 0.287 176 N C -1.134 174.469 175.510 0.156 0.000 1.016 176 N CA -0.682 52.395 53.050 0.046 0.000 0.871 176 N CB 0.996 39.484 38.487 0.001 0.000 1.299 176 N HN 0.313 nan 8.380 nan 0.000 0.482 177 F N -1.439 118.484 119.950 -0.044 0.000 2.745 177 F HA 0.638 5.164 4.527 -0.001 0.000 0.316 177 F C -0.836 174.922 175.800 -0.071 0.000 1.155 177 F CA -1.338 56.629 58.000 -0.055 0.000 0.937 177 F CB 1.277 40.242 39.000 -0.058 0.000 1.361 177 F HN 0.021 nan 8.300 nan 0.000 0.472 178 R N 1.191 121.779 120.500 0.146 0.000 2.532 178 R HA 0.766 5.106 4.340 -0.001 0.000 0.295 178 R C -1.471 174.884 176.300 0.091 0.000 0.968 178 R CA -0.872 55.245 56.100 0.029 0.000 0.916 178 R CB 1.899 32.213 30.300 0.024 0.000 1.124 178 R HN 0.647 nan 8.270 nan 0.000 0.463 179 L N 4.254 125.468 121.223 -0.014 0.000 2.356 179 L HA 0.504 4.844 4.340 -0.001 0.000 0.277 179 L C -0.795 176.071 176.870 -0.006 0.000 0.996 179 L CA -0.712 54.130 54.840 0.003 0.000 0.822 179 L CB 1.501 43.511 42.059 -0.081 0.000 1.256 179 L HN 0.380 nan 8.230 nan 0.000 0.413 180 L N 4.034 125.252 121.223 -0.008 0.000 2.331 180 L HA 0.685 5.024 4.340 -0.001 0.000 0.275 180 L C -0.755 176.073 176.870 -0.070 0.000 1.022 180 L CA -0.694 54.088 54.840 -0.097 0.000 0.812 180 L CB 1.549 43.568 42.059 -0.067 0.000 1.257 180 L HN 0.484 nan 8.230 nan 0.000 0.435 181 F N -1.159 118.641 119.950 -0.251 0.000 2.741 181 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 181 F C 0.078 175.836 175.800 -0.071 0.000 1.149 181 F CA -0.563 57.298 58.000 -0.233 0.000 0.930 181 F CB 1.394 39.995 39.000 -0.665 0.000 1.312 181 F HN 0.379 nan 8.300 nan 0.000 0.450 182 T N -2.003 112.688 114.554 0.228 0.000 2.966 182 T HA 0.599 4.948 4.350 -0.001 0.000 0.254 182 T C 0.374 175.261 174.700 0.311 0.000 0.961 182 T CA 0.558 62.754 62.100 0.161 0.000 0.915 182 T CB 0.403 69.320 68.868 0.082 0.000 1.186 182 T HN 1.101 nan 8.240 nan 0.000 0.505 183 A N 3.600 126.693 122.820 0.456 0.000 2.511 183 A HA 0.636 4.956 4.320 -0.001 0.000 0.340 183 A C -1.347 176.594 177.584 0.594 0.000 1.396 183 A CA -1.711 50.621 52.037 0.492 0.000 0.887 183 A CB 0.859 20.202 19.000 0.572 0.000 1.145 183 A HN 0.148 nan 8.150 nan 0.000 0.497 184 P HA -0.247 nan 4.420 nan 0.000 0.218 184 P C 1.124 178.607 177.300 0.306 0.000 1.148 184 P CA 1.464 64.764 63.100 0.333 0.000 0.822 184 P CB 0.229 32.102 31.700 0.288 0.000 0.784 185 E N 0.047 120.404 120.200 0.260 0.000 2.209 185 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 185 E C 1.381 178.090 176.600 0.181 0.000 0.993 185 E CA 1.275 57.793 56.400 0.197 0.000 0.819 185 E CB -1.278 28.504 29.700 0.137 0.000 0.745 185 E HN 0.348 nan 8.360 nan 0.000 0.477 186 Y N -0.278 120.228 120.300 0.344 0.000 2.544 186 Y HA 0.087 4.636 4.550 -0.001 0.000 0.286 186 Y C 0.305 176.188 175.900 -0.028 0.000 1.141 186 Y CA 0.193 58.402 58.100 0.183 0.000 1.299 186 Y CB -0.000 38.498 38.460 0.064 0.000 1.030 186 Y HN -0.070 nan 8.280 nan 0.000 0.543 187 Y N 0.254 120.664 120.300 0.182 0.000 2.335 187 Y HA 0.565 5.115 4.550 -0.001 0.000 0.339 187 Y C 0.600 176.229 175.900 -0.451 0.000 0.987 187 Y CA -1.835 56.151 58.100 -0.190 0.000 1.140 187 Y CB 0.456 38.502 38.460 -0.691 0.000 1.173 187 Y HN -0.053 nan 8.280 nan 0.000 0.486 188 A N 5.708 128.125 122.820 -0.672 0.000 2.521 188 A HA 0.086 4.405 4.320 -0.001 0.000 0.237 188 A C -1.463 175.610 177.584 -0.852 0.000 1.087 188 A CA -0.852 50.373 52.037 -1.353 0.000 0.777 188 A CB -0.161 18.350 19.000 -0.815 0.000 1.035 188 A HN 0.650 nan 8.150 nan 0.000 0.510 189 P HA -0.227 nan 4.420 nan 0.000 0.216 189 P C 1.361 178.471 177.300 -0.318 0.000 1.153 189 P CA 1.771 64.585 63.100 -0.476 0.000 0.858 189 P CB 0.011 31.437 31.700 -0.457 0.000 0.789 190 E N -0.308 119.696 120.200 -0.326 0.000 2.204 190 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 190 E C 1.768 178.199 176.600 -0.282 0.000 0.990 190 E CA 1.303 57.561 56.400 -0.236 0.000 0.821 190 E CB -1.282 28.310 29.700 -0.179 0.000 0.750 190 E HN 0.118 nan 8.360 nan 0.000 0.477 191 V N 1.982 121.664 119.914 -0.386 0.000 2.283 191 V HA -0.199 3.921 4.120 -0.001 0.000 0.243 191 V C 2.448 178.176 176.094 -0.611 0.000 1.039 191 V CA 1.859 63.866 62.300 -0.489 0.000 1.016 191 V CB -0.845 30.654 31.823 -0.541 0.000 0.650 191 V HN 0.360 nan 8.190 nan 0.000 0.449 192 H N -0.157 118.688 119.070 -0.375 0.000 2.457 192 H HA -0.058 4.497 4.556 -0.001 0.000 0.294 192 H C 2.173 177.326 175.328 -0.292 0.000 1.064 192 H CA 1.090 56.939 56.048 -0.332 0.000 1.330 192 H CB 0.007 29.620 29.762 -0.249 0.000 1.395 192 H HN 0.430 nan 8.280 nan 0.000 0.541 193 Q N 0.453 120.164 119.800 -0.149 0.000 2.444 193 Q HA -0.040 4.299 4.340 -0.001 0.000 0.206 193 Q C -0.250 175.746 176.000 -0.008 0.000 0.948 193 Q CA 0.076 55.845 55.803 -0.056 0.000 0.946 193 Q CB -0.204 28.490 28.738 -0.073 0.000 1.027 193 Q HN 0.639 nan 8.270 nan 0.000 0.513 194 H N -0.251 118.756 119.070 -0.105 0.000 2.692 194 H HA -0.188 4.368 4.556 -0.001 0.000 0.316 194 H C -0.191 175.056 175.328 -0.134 0.000 1.176 194 H CA 0.980 56.952 56.048 -0.127 0.000 1.142 194 H CB -0.867 28.838 29.762 -0.094 0.000 1.475 194 H HN 0.274 nan 8.280 nan 0.000 0.423 195 D N -1.646 118.695 120.400 -0.099 0.000 2.568 195 D HA 0.465 5.104 4.640 -0.001 0.000 0.219 195 D C -0.199 176.026 176.300 -0.125 0.000 1.239 195 D CA -0.265 53.680 54.000 -0.091 0.000 1.096 195 D CB 1.082 41.835 40.800 -0.078 0.000 1.198 195 D HN 0.006 nan 8.370 nan 0.000 0.620 196 V N 1.819 121.677 119.914 -0.093 0.000 2.461 196 V HA 0.390 4.510 4.120 -0.001 0.000 0.275 196 V C 0.177 176.235 176.094 -0.060 0.000 1.047 196 V CA -0.461 61.796 62.300 -0.073 0.000 0.955 196 V CB 0.757 32.559 31.823 -0.037 0.000 0.988 196 V HN 0.375 nan 8.190 nan 0.000 0.471 197 V N 2.582 122.479 119.914 -0.028 0.000 2.994 197 V HA 1.061 5.181 4.120 -0.001 0.000 0.318 197 V C -0.076 176.107 176.094 0.149 0.000 1.085 197 V CA -0.233 62.107 62.300 0.068 0.000 0.998 197 V CB 1.794 33.679 31.823 0.103 0.000 1.063 197 V HN 1.020 nan 8.190 nan 0.000 0.447 198 S N -0.228 115.574 115.700 0.169 0.000 2.727 198 S HA 0.377 4.846 4.470 -0.001 0.000 0.278 198 S C 0.863 175.455 174.600 -0.013 0.000 1.186 198 S CA 0.061 58.313 58.200 0.087 0.000 0.836 198 S CB 0.808 64.021 63.200 0.021 0.000 1.186 198 S HN 1.646 nan 8.310 nan 0.000 0.499 199 T N -1.238 113.199 114.554 -0.194 0.000 2.897 199 T HA -0.016 4.333 4.350 -0.001 0.000 0.271 199 T C 1.882 176.387 174.700 -0.326 0.000 1.084 199 T CA 1.385 63.152 62.100 -0.556 0.000 1.123 199 T CB -0.987 67.317 68.868 -0.940 0.000 0.865 199 T HN 1.151 nan 8.240 nan 0.000 0.496 200 A N 1.372 124.124 122.820 -0.113 0.000 2.121 200 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 200 A C 2.491 180.120 177.584 0.074 0.000 1.154 200 A CA 1.549 53.588 52.037 0.004 0.000 0.679 200 A CB -1.158 17.854 19.000 0.020 0.000 0.795 200 A HN 0.553 nan 8.150 nan 0.000 0.458 201 T N 0.185 114.784 114.554 0.075 0.000 2.867 201 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 201 T C 1.365 176.165 174.700 0.167 0.000 1.057 201 T CA 1.369 63.555 62.100 0.143 0.000 1.136 201 T CB -0.275 68.759 68.868 0.276 0.000 0.874 201 T HN 0.454 nan 8.240 nan 0.000 0.466 202 D N 1.011 121.472 120.400 0.101 0.000 2.144 202 D HA -0.010 4.629 4.640 -0.001 0.000 0.200 202 D C 2.047 178.443 176.300 0.161 0.000 0.978 202 D CA 0.770 54.843 54.000 0.122 0.000 0.833 202 D CB -0.133 40.772 40.800 0.174 0.000 0.961 202 D HN 0.241 nan 8.370 nan 0.000 0.470 203 M N -0.405 119.298 119.600 0.171 0.000 2.213 203 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 203 M C 2.099 178.479 176.300 0.133 0.000 1.062 203 M CA 0.750 56.128 55.300 0.130 0.000 1.105 203 M CB -1.178 31.481 32.600 0.099 0.000 1.385 203 M HN 0.322 nan 8.290 nan 0.000 0.417 204 W N 0.699 122.003 121.300 0.007 0.000 2.379 204 W HA -0.168 4.492 4.660 -0.001 0.000 0.307 204 W C 2.284 178.816 176.519 0.022 0.000 1.200 204 W CA 1.813 59.156 57.345 -0.004 0.000 1.297 204 W CB -0.705 28.742 29.460 -0.023 0.000 1.140 204 W HN 0.230 nan 8.180 nan 0.000 0.507 205 S N 1.037 116.925 115.700 0.314 0.000 2.374 205 S HA -0.266 4.204 4.470 -0.001 0.000 0.227 205 S C 1.901 176.622 174.600 0.201 0.000 1.037 205 S CA 1.828 60.184 58.200 0.260 0.000 1.024 205 S CB -0.707 62.591 63.200 0.164 0.000 0.861 205 S HN 0.286 nan 8.310 nan 0.000 0.456 206 L N 1.461 122.766 121.223 0.136 0.000 2.046 206 L HA 0.096 4.436 4.340 -0.001 0.000 0.208 206 L C 2.290 179.233 176.870 0.121 0.000 1.077 206 L CA 2.145 57.078 54.840 0.153 0.000 0.747 206 L CB -1.318 40.825 42.059 0.139 0.000 0.896 206 L HN 0.338 nan 8.230 nan 0.000 0.432 207 G N -1.746 107.029 108.800 -0.042 0.000 2.446 207 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 207 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 207 G C 1.453 176.256 174.900 -0.161 0.000 1.168 207 G CA 1.290 46.296 45.100 -0.156 0.000 0.771 207 G HN 0.429 nan 8.290 nan 0.000 0.551 208 T N 0.878 115.276 114.554 -0.259 0.000 2.746 208 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 208 T C 2.284 176.991 174.700 0.012 0.000 1.039 208 T CA 1.073 63.020 62.100 -0.254 0.000 1.142 208 T CB -0.204 68.432 68.868 -0.386 0.000 0.866 208 T HN 0.197 nan 8.240 nan 0.000 0.444 209 L N 1.131 122.507 121.223 0.256 0.000 2.012 209 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 209 L C 2.398 179.444 176.870 0.294 0.000 1.073 209 L CA 1.335 56.433 54.840 0.430 0.000 0.748 209 L CB -0.348 41.977 42.059 0.443 0.000 0.891 209 L HN 0.081 nan 8.230 nan 0.000 0.431 210 V N -0.851 119.223 119.914 0.266 0.000 2.343 210 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 210 V C 2.202 178.416 176.094 0.200 0.000 1.051 210 V CA 2.046 64.505 62.300 0.266 0.000 1.036 210 V CB -0.911 31.123 31.823 0.352 0.000 0.654 210 V HN 0.555 nan 8.190 nan 0.000 0.451 211 Y N 1.514 121.846 120.300 0.054 0.000 2.128 211 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 211 Y C 2.529 178.423 175.900 -0.009 0.000 1.154 211 Y CA 2.330 60.468 58.100 0.064 0.000 1.149 211 Y CB -0.372 38.012 38.460 -0.127 0.000 0.976 211 Y HN 0.181 nan 8.280 nan 0.000 0.505 212 V N -1.494 118.514 119.914 0.158 0.000 2.515 212 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 212 V C 2.121 178.210 176.094 -0.009 0.000 1.058 212 V CA 1.903 64.178 62.300 -0.041 0.000 1.064 212 V CB -0.997 30.700 31.823 -0.210 0.000 0.675 212 V HN 0.461 nan 8.190 nan 0.000 0.461 213 L N -0.589 120.678 121.223 0.075 0.000 2.093 213 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 213 L C 2.685 179.603 176.870 0.079 0.000 1.085 213 L CA 1.616 56.474 54.840 0.030 0.000 0.755 213 L CB -0.412 41.623 42.059 -0.039 0.000 0.904 213 L HN 0.326 nan 8.230 nan 0.000 0.435 214 L N -0.834 120.373 121.223 -0.027 0.000 2.109 214 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 214 L C 2.555 179.215 176.870 -0.350 0.000 1.086 214 L CA 1.523 56.271 54.840 -0.153 0.000 0.760 214 L CB -0.289 41.658 42.059 -0.187 0.000 0.910 214 L HN 0.364 nan 8.230 nan 0.000 0.437 215 S N -2.044 113.361 115.700 -0.491 0.000 2.575 215 S HA 0.235 4.704 4.470 -0.001 0.000 0.230 215 S C 1.479 175.734 174.600 -0.576 0.000 1.062 215 S CA 0.429 58.279 58.200 -0.583 0.000 0.913 215 S CB 0.992 63.721 63.200 -0.785 0.000 0.837 215 S HN 0.393 nan 8.310 nan 0.000 0.487 216 G N 1.352 109.675 108.800 -0.796 0.000 2.137 216 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.237 216 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.237 216 G C -0.153 174.546 174.900 -0.334 0.000 1.002 216 G CA 0.390 44.939 45.100 -0.917 0.000 0.702 216 G HN 0.610 nan 8.290 nan 0.000 0.515 217 I N 0.125 120.554 120.570 -0.236 0.000 2.509 217 I HA 0.277 4.446 4.170 -0.001 0.000 0.293 217 I C -0.046 176.020 176.117 -0.085 0.000 1.020 217 I CA -1.225 60.042 61.300 -0.055 0.000 1.088 217 I CB 1.802 39.861 38.000 0.098 0.000 1.267 217 I HN 0.061 nan 8.210 nan 0.000 0.430 218 N N 8.563 127.204 118.700 -0.098 0.000 2.431 218 N HA 0.122 4.862 4.740 -0.001 0.000 0.265 218 N C -1.515 173.850 175.510 -0.241 0.000 1.184 218 N CA -1.867 51.109 53.050 -0.125 0.000 0.943 218 N CB 1.058 39.638 38.487 0.154 0.000 1.080 218 N HN 0.347 nan 8.380 nan 0.000 0.477 219 P HA -0.098 nan 4.420 nan 0.000 0.222 219 P C 0.077 176.796 177.300 -0.969 0.000 1.147 219 P CA 1.179 63.554 63.100 -1.208 0.000 0.790 219 P CB -0.005 30.348 31.700 -2.245 0.000 0.780 220 F N -1.312 118.514 119.950 -0.207 0.000 2.668 220 F HA 0.274 4.801 4.527 -0.001 0.000 0.301 220 F C 1.042 176.823 175.800 -0.033 0.000 1.106 220 F CA -1.126 56.819 58.000 -0.090 0.000 1.289 220 F CB -0.550 38.411 39.000 -0.064 0.000 1.006 220 F HN -0.212 nan 8.300 nan 0.000 0.535 221 L N 1.682 122.945 121.223 0.066 0.000 2.514 221 L HA 0.436 4.775 4.340 -0.001 0.000 0.280 221 L C 0.172 177.087 176.870 0.075 0.000 1.223 221 L CA 0.086 54.977 54.840 0.084 0.000 0.864 221 L CB 0.050 42.153 42.059 0.072 0.000 1.118 221 L HN 0.230 nan 8.230 nan 0.000 0.494 222 A N 3.560 126.424 122.820 0.073 0.000 2.581 222 A HA 0.543 4.862 4.320 -0.001 0.000 0.290 222 A C 0.403 178.018 177.584 0.051 0.000 1.119 222 A CA -0.356 51.716 52.037 0.057 0.000 0.670 222 A CB 0.629 19.662 19.000 0.054 0.000 1.280 222 A HN 0.720 nan 8.150 nan 0.000 0.425 223 E N -0.084 120.141 120.200 0.040 0.000 2.152 223 E HA 0.026 4.375 4.350 -0.001 0.000 0.192 223 E C 0.783 177.403 176.600 0.033 0.000 0.983 223 E CA 1.690 58.111 56.400 0.036 0.000 0.818 223 E CB 0.036 29.753 29.700 0.029 0.000 0.758 223 E HN 0.771 nan 8.360 nan 0.000 0.467 224 T N -2.066 112.506 114.554 0.031 0.000 2.885 224 T HA 0.183 4.532 4.350 -0.001 0.000 0.285 224 T C 0.715 175.433 174.700 0.030 0.000 1.019 224 T CA -0.934 61.182 62.100 0.027 0.000 1.010 224 T CB 1.714 70.594 68.868 0.020 0.000 1.022 224 T HN -0.079 nan 8.240 nan 0.000 0.466 225 N N 1.590 120.309 118.700 0.032 0.000 2.104 225 N HA -0.251 4.489 4.740 -0.001 0.000 0.190 225 N C 1.796 177.318 175.510 0.019 0.000 1.024 225 N CA 2.166 55.238 53.050 0.037 0.000 0.853 225 N CB -0.151 38.363 38.487 0.044 0.000 1.008 225 N HN 0.911 nan 8.380 nan 0.000 0.424 226 Q N 0.040 119.848 119.800 0.013 0.000 2.170 226 Q HA -0.209 4.131 4.340 -0.001 0.000 0.203 226 Q C 2.007 178.001 176.000 -0.011 0.000 0.976 226 Q CA 1.436 57.238 55.803 -0.000 0.000 0.858 226 Q CB -0.400 28.341 28.738 0.005 0.000 0.907 226 Q HN 0.457 nan 8.270 nan 0.000 0.433 227 Q N 0.825 120.626 119.800 0.002 0.000 2.187 227 Q HA -0.016 4.324 4.340 -0.001 0.000 0.199 227 Q C 2.002 178.006 176.000 0.007 0.000 0.957 227 Q CA 1.002 56.809 55.803 0.006 0.000 0.857 227 Q CB 0.057 28.807 28.738 0.019 0.000 0.929 227 Q HN 0.528 nan 8.270 nan 0.000 0.453 228 I N 0.360 120.937 120.570 0.012 0.000 2.226 228 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 228 I C 1.786 177.857 176.117 -0.076 0.000 1.100 228 I CA 0.618 61.932 61.300 0.024 0.000 1.374 228 I CB -0.268 37.763 38.000 0.051 0.000 1.057 228 I HN 0.303 nan 8.210 nan 0.000 0.413 229 I N 0.845 121.333 120.570 -0.137 0.000 2.226 229 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 229 I C 2.443 178.416 176.117 -0.241 0.000 1.100 229 I CA 1.694 62.811 61.300 -0.304 0.000 1.374 229 I CB -1.266 36.595 38.000 -0.231 0.000 1.057 229 I HN 0.351 nan 8.210 nan 0.000 0.413 230 E N 0.706 120.835 120.200 -0.118 0.000 2.077 230 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 230 E C 1.906 178.469 176.600 -0.063 0.000 0.989 230 E CA 0.998 57.352 56.400 -0.077 0.000 0.800 230 E CB -0.115 29.566 29.700 -0.032 0.000 0.746 230 E HN 0.484 nan 8.360 nan 0.000 0.452 231 N N 0.961 119.646 118.700 -0.024 0.000 2.120 231 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 231 N C 1.917 177.408 175.510 -0.032 0.000 1.024 231 N CA 0.949 54.043 53.050 0.073 0.000 0.852 231 N CB -0.231 38.379 38.487 0.205 0.000 1.003 231 N HN 0.184 nan 8.380 nan 0.000 0.424 232 I N 0.903 121.273 120.570 -0.332 0.000 2.179 232 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 232 I C 2.142 178.021 176.117 -0.397 0.000 1.088 232 I CA 1.052 61.928 61.300 -0.705 0.000 1.357 232 I CB -0.237 37.340 38.000 -0.705 0.000 1.051 232 I HN 0.080 nan 8.210 nan 0.000 0.409 233 M N 0.155 119.584 119.600 -0.285 0.000 2.279 233 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 233 M C 1.286 177.520 176.300 -0.110 0.000 1.062 233 M CA 1.401 56.582 55.300 -0.198 0.000 1.099 233 M CB -0.445 32.071 32.600 -0.139 0.000 1.394 233 M HN 0.279 nan 8.290 nan 0.000 0.426 234 N N 0.070 118.740 118.700 -0.050 0.000 2.299 234 N HA 0.196 4.935 4.740 -0.001 0.000 0.187 234 N C 0.552 176.128 175.510 0.111 0.000 1.099 234 N CA 0.765 53.828 53.050 0.023 0.000 0.867 234 N CB 0.424 38.931 38.487 0.033 0.000 0.974 234 N HN 0.274 nan 8.380 nan 0.000 0.477 235 A N 1.085 124.010 122.820 0.174 0.000 2.822 235 A HA -0.245 4.074 4.320 -0.001 0.000 0.287 235 A C 0.205 178.096 177.584 0.511 0.000 1.479 235 A CA 0.895 53.209 52.037 0.462 0.000 0.779 235 A CB -2.226 17.038 19.000 0.440 0.000 1.022 235 A HN 0.344 nan 8.150 nan 0.000 0.532 236 E N 0.043 120.495 120.200 0.420 0.000 2.052 236 E HA 0.585 4.935 4.350 -0.001 0.000 0.283 236 E C -0.370 176.422 176.600 0.320 0.000 1.071 236 E CA -0.039 56.524 56.400 0.272 0.000 0.851 236 E CB 0.038 29.831 29.700 0.156 0.000 1.066 236 E HN 1.134 nan 8.360 nan 0.000 0.396 237 Y N 0.477 120.722 120.300 -0.091 0.000 2.689 237 Y HA 0.741 5.290 4.550 -0.001 0.000 0.333 237 Y C -1.149 174.553 175.900 -0.330 0.000 1.208 237 Y CA -1.169 56.729 58.100 -0.337 0.000 1.055 237 Y CB 0.992 38.990 38.460 -0.769 0.000 1.304 237 Y HN 0.159 nan 8.280 nan 0.000 0.455 238 T N 1.713 116.024 114.554 -0.405 0.000 2.900 238 T HA 0.490 4.840 4.350 -0.001 0.000 0.303 238 T C -1.553 173.002 174.700 -0.241 0.000 1.142 238 T CA -0.613 61.240 62.100 -0.411 0.000 1.007 238 T CB 1.170 69.936 68.868 -0.170 0.000 1.156 238 T HN 0.450 nan 8.240 nan 0.000 0.490 239 F N 2.250 122.110 119.950 -0.151 0.000 2.438 239 F HA 0.231 4.758 4.527 -0.001 0.000 0.360 239 F C 1.082 176.883 175.800 0.001 0.000 1.118 239 F CA -1.050 56.769 58.000 -0.303 0.000 1.164 239 F CB 0.096 38.686 39.000 -0.683 0.000 1.131 239 F HN 0.563 nan 8.300 nan 0.000 0.527 240 D N 3.348 124.027 120.400 0.465 0.000 2.479 240 D HA -0.095 4.544 4.640 -0.001 0.000 0.257 240 D C 1.445 177.962 176.300 0.361 0.000 1.230 240 D CA 0.520 54.746 54.000 0.376 0.000 0.912 240 D CB 0.498 41.502 40.800 0.340 0.000 1.130 240 D HN 0.730 nan 8.370 nan 0.000 0.515 241 E N 2.969 123.290 120.200 0.201 0.000 2.068 241 E HA -0.341 4.009 4.350 -0.001 0.000 0.207 241 E C 1.197 177.871 176.600 0.122 0.000 1.032 241 E CA 1.655 58.141 56.400 0.144 0.000 0.839 241 E CB 0.165 29.915 29.700 0.084 0.000 0.758 241 E HN 0.695 nan 8.360 nan 0.000 0.457 242 E N -0.361 119.892 120.200 0.088 0.000 2.072 242 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 242 E C 2.016 178.621 176.600 0.009 0.000 0.985 242 E CA 0.843 57.269 56.400 0.043 0.000 0.801 242 E CB -0.136 29.584 29.700 0.032 0.000 0.750 242 E HN 0.385 nan 8.360 nan 0.000 0.452 243 A N 0.252 123.066 122.820 -0.009 0.000 1.969 243 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 243 A C 1.605 178.984 177.584 -0.343 0.000 1.169 243 A CA 1.028 52.953 52.037 -0.186 0.000 0.635 243 A CB -0.370 18.464 19.000 -0.277 0.000 0.810 243 A HN 0.183 nan 8.150 nan 0.000 0.445 244 F N 0.153 120.068 119.950 -0.059 0.000 2.749 244 F HA 0.099 4.626 4.527 -0.001 0.000 0.300 244 F C 2.101 177.846 175.800 -0.093 0.000 1.103 244 F CA 0.697 58.637 58.000 -0.100 0.000 1.342 244 F CB 0.201 39.133 39.000 -0.114 0.000 1.098 244 F HN 0.290 nan 8.300 nan 0.000 0.586 245 K N 0.063 120.507 120.400 0.073 0.000 2.211 245 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 245 K C 0.865 177.465 176.600 0.000 0.000 1.047 245 K CA 1.634 57.939 56.287 0.030 0.000 0.935 245 K CB -0.188 32.324 32.500 0.020 0.000 0.728 245 K HN 0.157 nan 8.250 nan 0.000 0.452 246 E N 0.500 120.688 120.200 -0.021 0.000 2.481 246 E HA 0.151 4.500 4.350 -0.001 0.000 0.198 246 E C 0.189 176.768 176.600 -0.035 0.000 1.027 246 E CA -0.093 56.288 56.400 -0.032 0.000 0.900 246 E CB 0.414 30.087 29.700 -0.044 0.000 0.993 246 E HN 0.263 nan 8.360 nan 0.000 0.482 247 I N 2.201 122.752 120.570 -0.033 0.000 2.472 247 I HA 0.036 4.206 4.170 -0.001 0.000 0.290 247 I C 1.156 177.255 176.117 -0.031 0.000 1.016 247 I CA -0.494 60.789 61.300 -0.029 0.000 1.348 247 I CB 0.970 38.965 38.000 -0.008 0.000 1.417 247 I HN -0.126 nan 8.210 nan 0.000 0.521 248 S N 5.321 121.005 115.700 -0.028 0.000 2.572 248 S HA 0.135 4.605 4.470 -0.001 0.000 0.279 248 S C 1.249 175.782 174.600 -0.112 0.000 1.341 248 S CA -0.418 57.763 58.200 -0.032 0.000 1.043 248 S CB 0.823 64.051 63.200 0.046 0.000 0.887 248 S HN 0.614 nan 8.310 nan 0.000 0.516 249 I N 1.103 121.618 120.570 -0.091 0.000 2.454 249 I HA -0.143 4.027 4.170 -0.001 0.000 0.254 249 I C 2.045 178.092 176.117 -0.118 0.000 1.156 249 I CA 1.479 62.701 61.300 -0.129 0.000 1.433 249 I CB -0.136 37.816 38.000 -0.080 0.000 1.082 249 I HN 0.783 nan 8.210 nan 0.000 0.432 250 E N 0.794 120.966 120.200 -0.047 0.000 2.106 250 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 250 E C 2.197 178.701 176.600 -0.160 0.000 0.984 250 E CA 1.318 57.756 56.400 0.064 0.000 0.806 250 E CB -0.340 29.491 29.700 0.218 0.000 0.750 250 E HN 0.584 nan 8.360 nan 0.000 0.458 251 A N 0.534 122.974 122.820 -0.634 0.000 1.902 251 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 251 A C 2.164 179.354 177.584 -0.657 0.000 1.181 251 A CA 1.562 52.789 52.037 -1.349 0.000 0.623 251 A CB -0.456 17.879 19.000 -1.109 0.000 0.818 251 A HN 0.172 nan 8.150 nan 0.000 0.443 252 M N -1.081 118.229 119.600 -0.483 0.000 2.132 252 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 252 M C 1.935 178.091 176.300 -0.240 0.000 1.065 252 M CA 1.991 56.925 55.300 -0.611 0.000 1.122 252 M CB -0.507 31.451 32.600 -1.071 0.000 1.365 252 M HN 0.530 nan 8.290 nan 0.000 0.411 253 D N 0.137 120.465 120.400 -0.119 0.000 2.144 253 D HA -0.183 4.457 4.640 -0.001 0.000 0.199 253 D C 1.692 178.048 176.300 0.094 0.000 0.984 253 D CA 1.082 55.125 54.000 0.072 0.000 0.834 253 D CB -0.011 40.896 40.800 0.177 0.000 0.955 253 D HN 0.265 nan 8.370 nan 0.000 0.465 254 F N 0.253 120.053 119.950 -0.250 0.000 2.075 254 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 254 F C 2.123 177.796 175.800 -0.212 0.000 1.113 254 F CA 1.214 58.910 58.000 -0.506 0.000 1.218 254 F CB -0.398 38.260 39.000 -0.570 0.000 0.984 254 F HN -0.117 nan 8.300 nan 0.000 0.472 255 V N 0.298 120.249 119.914 0.063 0.000 2.343 255 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 255 V C 2.000 178.127 176.094 0.055 0.000 1.051 255 V CA 2.289 64.635 62.300 0.077 0.000 1.036 255 V CB -0.837 31.142 31.823 0.260 0.000 0.654 255 V HN 0.369 nan 8.190 nan 0.000 0.451 256 D N -0.035 120.494 120.400 0.214 0.000 2.221 256 D HA -0.181 4.458 4.640 -0.001 0.000 0.204 256 D C 2.206 178.557 176.300 0.085 0.000 0.982 256 D CA 1.146 55.285 54.000 0.232 0.000 0.857 256 D CB -0.053 40.909 40.800 0.269 0.000 0.934 256 D HN 0.371 nan 8.370 nan 0.000 0.475 257 R N -0.783 119.709 120.500 -0.013 0.000 2.317 257 R HA 0.215 4.555 4.340 -0.001 0.000 0.208 257 R C 1.420 177.659 176.300 -0.103 0.000 0.914 257 R CA 0.062 56.135 56.100 -0.045 0.000 1.060 257 R CB 0.414 30.682 30.300 -0.053 0.000 1.015 257 R HN 0.301 nan 8.270 nan 0.000 0.498 258 L N -0.770 120.361 121.223 -0.154 0.000 2.526 258 L HA 0.132 4.472 4.340 -0.001 0.000 0.210 258 L C 0.323 177.104 176.870 -0.148 0.000 1.048 258 L CA -0.055 54.687 54.840 -0.164 0.000 0.852 258 L CB 0.190 42.094 42.059 -0.259 0.000 1.128 258 L HN 0.055 nan 8.230 nan 0.000 0.482 259 L N 2.093 123.144 121.223 -0.287 0.000 2.437 259 L HA 0.182 4.522 4.340 -0.001 0.000 0.243 259 L C -0.422 176.470 176.870 0.037 0.000 1.346 259 L CA 0.247 54.767 54.840 -0.533 0.000 1.233 259 L CB -0.430 41.111 42.059 -0.863 0.000 1.436 259 L HN -0.165 nan 8.230 nan 0.000 0.416 260 V N 0.862 120.942 119.914 0.278 0.000 2.495 260 V HA 0.277 4.397 4.120 -0.001 0.000 0.298 260 V C 1.370 177.698 176.094 0.389 0.000 1.031 260 V CA -1.027 61.456 62.300 0.304 0.000 0.871 260 V CB 2.034 33.958 31.823 0.168 0.000 0.988 260 V HN 0.454 nan 8.190 nan 0.000 0.432 261 K N 2.219 122.779 120.400 0.267 0.000 2.020 261 K HA -0.139 4.180 4.320 -0.001 0.000 0.212 261 K C 0.342 176.963 176.600 0.035 0.000 1.050 261 K CA 1.502 57.851 56.287 0.103 0.000 0.929 261 K CB 0.173 32.708 32.500 0.059 0.000 0.714 261 K HN 0.769 nan 8.250 nan 0.000 0.443 262 E N 0.952 121.185 120.200 0.055 0.000 2.299 262 E HA 0.033 4.382 4.350 -0.001 0.000 0.272 262 E C 0.697 177.324 176.600 0.044 0.000 1.043 262 E CA 0.090 56.508 56.400 0.030 0.000 0.895 262 E CB 0.997 30.716 29.700 0.031 0.000 1.011 262 E HN 0.167 nan 8.360 nan 0.000 0.432 263 R N 2.811 123.324 120.500 0.020 0.000 2.096 263 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 263 R C 1.284 177.605 176.300 0.035 0.000 1.139 263 R CA 1.506 57.624 56.100 0.030 0.000 0.952 263 R CB -0.124 30.180 30.300 0.007 0.000 0.854 263 R HN 0.384 nan 8.270 nan 0.000 0.436 264 K N 0.111 120.526 120.400 0.024 0.000 2.360 264 K HA -0.016 4.303 4.320 -0.001 0.000 0.201 264 K C 1.625 178.243 176.600 0.031 0.000 1.046 264 K CA 1.043 57.344 56.287 0.023 0.000 0.945 264 K CB 0.174 32.684 32.500 0.017 0.000 0.750 264 K HN 0.057 nan 8.250 nan 0.000 0.464 265 S N 0.777 116.501 115.700 0.040 0.000 2.548 265 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 265 S C 0.409 175.038 174.600 0.049 0.000 0.976 265 S CA -0.201 58.026 58.200 0.045 0.000 0.908 265 S CB 0.037 63.266 63.200 0.049 0.000 0.781 265 S HN 0.356 nan 8.310 nan 0.000 0.519 266 R N 0.721 121.254 120.500 0.056 0.000 2.500 266 R HA 0.533 4.872 4.340 -0.001 0.000 0.277 266 R C -0.225 176.087 176.300 0.020 0.000 1.026 266 R CA -0.620 55.507 56.100 0.045 0.000 1.058 266 R CB 0.367 30.717 30.300 0.083 0.000 1.078 266 R HN 0.074 nan 8.270 nan 0.000 0.509 267 M N 2.188 121.776 119.600 -0.019 0.000 2.252 267 M HA -0.003 4.477 4.480 -0.001 0.000 0.329 267 M C 0.537 176.840 176.300 0.004 0.000 1.101 267 M CA 0.591 55.877 55.300 -0.023 0.000 1.117 267 M CB 0.637 33.177 32.600 -0.100 0.000 1.563 267 M HN 0.878 nan 8.290 nan 0.000 0.445 268 T N -0.421 114.153 114.554 0.032 0.000 2.881 268 T HA 0.525 4.874 4.350 -0.001 0.000 0.278 268 T C 1.064 175.806 174.700 0.071 0.000 0.982 268 T CA -0.467 61.673 62.100 0.068 0.000 0.989 268 T CB 1.320 70.230 68.868 0.070 0.000 1.058 268 T HN 0.683 nan 8.240 nan 0.000 0.529 269 A N 1.131 124.015 122.820 0.107 0.000 1.908 269 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 269 A C 2.598 180.210 177.584 0.048 0.000 1.181 269 A CA 2.032 54.100 52.037 0.053 0.000 0.627 269 A CB -1.502 17.487 19.000 -0.018 0.000 0.818 269 A HN 0.818 nan 8.150 nan 0.000 0.445 270 S N -0.275 115.461 115.700 0.059 0.000 2.368 270 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 270 S C 1.842 176.484 174.600 0.071 0.000 1.030 270 S CA 1.541 59.776 58.200 0.057 0.000 0.999 270 S CB -0.324 62.911 63.200 0.058 0.000 0.844 270 S HN 0.721 nan 8.310 nan 0.000 0.459 271 E N 1.359 121.603 120.200 0.074 0.000 2.077 271 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 271 E C 2.384 179.068 176.600 0.140 0.000 0.989 271 E CA 0.969 57.425 56.400 0.092 0.000 0.800 271 E CB -0.279 29.465 29.700 0.073 0.000 0.746 271 E HN 0.508 nan 8.360 nan 0.000 0.452 272 A N 1.339 124.231 122.820 0.120 0.000 1.908 272 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 272 A C 2.179 179.951 177.584 0.313 0.000 1.181 272 A CA 1.134 53.302 52.037 0.218 0.000 0.627 272 A CB -0.650 18.437 19.000 0.144 0.000 0.818 272 A HN 0.151 nan 8.150 nan 0.000 0.445 273 L N -0.801 120.505 121.223 0.138 0.000 2.275 273 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 273 L C 2.277 179.216 176.870 0.116 0.000 1.119 273 L CA 0.716 55.577 54.840 0.035 0.000 0.790 273 L CB -0.228 41.799 42.059 -0.053 0.000 0.919 273 L HN 0.379 nan 8.230 nan 0.000 0.443 274 Q N -1.674 118.220 119.800 0.157 0.000 2.408 274 Q HA 0.051 4.390 4.340 -0.001 0.000 0.205 274 Q C 0.614 176.728 176.000 0.191 0.000 0.919 274 Q CA 0.189 56.079 55.803 0.145 0.000 0.932 274 Q CB -0.025 28.778 28.738 0.108 0.000 1.058 274 Q HN 0.428 nan 8.270 nan 0.000 0.517 275 H N 3.345 122.532 119.070 0.193 0.000 2.928 275 H HA -0.004 4.552 4.556 -0.001 0.000 0.338 275 H C -1.420 174.051 175.328 0.238 0.000 1.047 275 H CA -1.117 55.083 56.048 0.252 0.000 1.435 275 H CB 1.380 31.407 29.762 0.442 0.000 1.428 275 H HN -0.092 nan 8.280 nan 0.000 0.590 276 P HA -0.214 nan 4.420 nan 0.000 0.217 276 P C 1.592 179.054 177.300 0.269 0.000 1.148 276 P CA 1.211 64.353 63.100 0.071 0.000 0.834 276 P CB -0.163 31.509 31.700 -0.048 0.000 0.783 277 W N 1.039 122.522 121.300 0.305 0.000 2.338 277 W HA -0.127 4.532 4.660 -0.001 0.000 0.304 277 W C 2.249 178.800 176.519 0.054 0.000 1.212 277 W CA 1.426 58.868 57.345 0.163 0.000 1.264 277 W CB -0.984 28.533 29.460 0.095 0.000 1.142 277 W HN -0.183 nan 8.180 nan 0.000 0.512 278 L N -0.231 121.051 121.223 0.098 0.000 2.354 278 L HA 0.018 4.357 4.340 -0.001 0.000 0.212 278 L C 2.207 179.149 176.870 0.120 0.000 1.091 278 L CA 0.765 55.590 54.840 -0.025 0.000 0.828 278 L CB -0.753 41.309 42.059 0.005 0.000 0.973 278 L HN -0.212 nan 8.230 nan 0.000 0.461 279 K N 1.317 121.804 120.400 0.145 0.000 2.155 279 K HA -0.086 4.234 4.320 -0.001 0.000 0.203 279 K C 1.018 177.658 176.600 0.067 0.000 1.052 279 K CA 0.449 56.808 56.287 0.121 0.000 0.948 279 K CB -0.078 32.492 32.500 0.116 0.000 0.728 279 K HN 0.363 nan 8.250 nan 0.000 0.448 280 Q N 1.352 121.184 119.800 0.052 0.000 2.479 280 Q HA -0.010 4.330 4.340 -0.001 0.000 0.267 280 Q C -0.736 175.259 176.000 -0.009 0.000 1.071 280 Q CA -0.079 55.739 55.803 0.025 0.000 0.935 280 Q CB 0.287 29.045 28.738 0.034 0.000 1.295 280 Q HN -0.113 nan 8.270 nan 0.000 0.476 281 K N 1.785 122.178 120.400 -0.013 0.000 2.484 281 K HA -0.046 4.273 4.320 -0.001 0.000 0.280 281 K C 0.826 177.395 176.600 -0.052 0.000 1.013 281 K CA -0.069 56.199 56.287 -0.032 0.000 1.029 281 K CB 0.381 32.868 32.500 -0.023 0.000 0.902 281 K HN 0.662 nan 8.250 nan 0.000 0.481 282 I N 3.310 123.832 120.570 -0.079 0.000 2.502 282 I HA -0.267 3.902 4.170 -0.001 0.000 0.258 282 I C 1.367 177.440 176.117 -0.073 0.000 1.172 282 I CA 1.723 62.964 61.300 -0.099 0.000 1.430 282 I CB -0.107 37.822 38.000 -0.119 0.000 1.086 282 I HN 0.577 nan 8.210 nan 0.000 0.440 283 E N -0.044 120.124 120.200 -0.053 0.000 2.274 283 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 283 E C 1.988 178.569 176.600 -0.032 0.000 0.996 283 E CA 0.462 56.838 56.400 -0.041 0.000 0.840 283 E CB -0.155 29.525 29.700 -0.033 0.000 0.772 283 E HN 0.323 nan 8.360 nan 0.000 0.491 284 R N 0.396 120.880 120.500 -0.027 0.000 2.316 284 R HA 0.049 4.389 4.340 -0.001 0.000 0.202 284 R C 0.041 176.338 176.300 -0.005 0.000 1.029 284 R CA 0.206 56.299 56.100 -0.011 0.000 1.018 284 R CB -0.352 29.948 30.300 -0.000 0.000 0.888 284 R HN 0.074 nan 8.270 nan 0.000 0.471 285 V N 1.423 121.322 119.914 -0.024 0.000 2.583 285 V HA 0.062 4.182 4.120 -0.001 0.000 0.287 285 V C 0.910 176.994 176.094 -0.015 0.000 1.051 285 V CA -0.566 61.724 62.300 -0.018 0.000 1.010 285 V CB 1.584 33.365 31.823 -0.069 0.000 0.988 285 V HN 0.096 nan 8.190 nan 0.000 0.478 286 S N 3.051 118.754 115.700 0.006 0.000 2.560 286 S HA 0.094 4.564 4.470 -0.001 0.000 0.284 286 S C 1.116 175.695 174.600 -0.034 0.000 1.327 286 S CA 0.194 58.388 58.200 -0.010 0.000 1.055 286 S CB 0.687 63.888 63.200 0.002 0.000 0.868 286 S HN 1.037 nan 8.310 nan 0.000 0.506 287 T N 0.855 115.380 114.554 -0.049 0.000 3.134 287 T HA 0.269 4.619 4.350 -0.001 0.000 0.260 287 T C 0.236 174.886 174.700 -0.084 0.000 1.027 287 T CA -0.538 61.517 62.100 -0.074 0.000 0.913 287 T CB -0.070 68.753 68.868 -0.074 0.000 1.046 287 T HN 0.501 nan 8.240 nan 0.000 0.553 288 K N 2.803 123.164 120.400 -0.066 0.000 2.472 288 K HA 0.217 4.536 4.320 -0.001 0.000 0.280 288 K C -0.207 176.338 176.600 -0.093 0.000 1.028 288 K CA -0.235 56.011 56.287 -0.068 0.000 1.045 288 K CB -0.011 32.459 32.500 -0.051 0.000 0.902 288 K HN 0.120 nan 8.250 nan 0.000 0.478 289 V N 6.605 126.457 119.914 -0.102 0.000 2.599 289 V HA 0.059 4.178 4.120 -0.001 0.000 0.300 289 V C 0.774 176.797 176.094 -0.119 0.000 1.034 289 V CA 0.070 62.293 62.300 -0.129 0.000 1.115 289 V CB 0.067 31.818 31.823 -0.121 0.000 0.934 289 V HN 0.614 nan 8.190 nan 0.000 0.485 290 I N 5.459 125.939 120.570 -0.150 0.000 2.359 290 I HA 0.397 4.566 4.170 -0.001 0.000 0.294 290 I C 0.680 176.710 176.117 -0.144 0.000 0.987 290 I CA -0.646 60.571 61.300 -0.138 0.000 1.225 290 I CB 1.060 38.965 38.000 -0.159 0.000 1.366 290 I HN 0.539 nan 8.210 nan 0.000 0.466 291 R N 3.371 123.822 120.500 -0.082 0.000 2.537 291 R HA 0.123 4.462 4.340 -0.001 0.000 0.280 291 R C 0.663 176.951 176.300 -0.021 0.000 1.058 291 R CA 0.151 56.225 56.100 -0.043 0.000 1.057 291 R CB 0.471 30.770 30.300 -0.002 0.000 0.973 291 R HN 0.706 nan 8.270 nan 0.000 0.438 292 T N -0.987 113.549 114.554 -0.029 0.000 3.085 292 T HA 0.157 4.507 4.350 -0.001 0.000 0.264 292 T C 1.762 176.578 174.700 0.194 0.000 1.019 292 T CA -0.305 61.797 62.100 0.003 0.000 0.910 292 T CB 0.118 68.884 68.868 -0.171 0.000 1.059 292 T HN 0.389 nan 8.240 nan 0.000 0.542 293 L N 0.786 122.102 121.223 0.155 0.000 2.042 293 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 293 L C 2.710 179.697 176.870 0.195 0.000 1.076 293 L CA 1.515 56.445 54.840 0.150 0.000 0.749 293 L CB -0.513 41.608 42.059 0.103 0.000 0.893 293 L HN 0.261 nan 8.230 nan 0.000 0.432 294 K N -1.257 119.266 120.400 0.206 0.000 2.228 294 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 294 K C 1.995 178.737 176.600 0.237 0.000 1.051 294 K CA 0.653 57.043 56.287 0.171 0.000 0.960 294 K CB -0.158 32.387 32.500 0.075 0.000 0.743 294 K HN 0.480 nan 8.250 nan 0.000 0.458 295 H N 0.625 119.833 119.070 0.230 0.000 2.353 295 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 295 H C 2.325 177.921 175.328 0.446 0.000 1.090 295 H CA 1.256 57.553 56.048 0.415 0.000 1.327 295 H CB 0.096 30.035 29.762 0.296 0.000 1.383 295 H HN 0.167 nan 8.280 nan 0.000 0.508 296 R N 1.385 122.137 120.500 0.420 0.000 2.081 296 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 296 R C 2.403 178.851 176.300 0.246 0.000 1.131 296 R CA 1.131 57.404 56.100 0.289 0.000 0.960 296 R CB 0.063 30.498 30.300 0.225 0.000 0.856 296 R HN 0.276 nan 8.270 nan 0.000 0.436 297 R N -0.834 119.836 120.500 0.284 0.000 2.073 297 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 297 R C 2.304 178.740 176.300 0.227 0.000 1.134 297 R CA 1.725 57.990 56.100 0.274 0.000 0.952 297 R CB -0.711 29.720 30.300 0.217 0.000 0.850 297 R HN 0.318 nan 8.270 nan 0.000 0.433 298 Y N 0.629 121.005 120.300 0.128 0.000 2.128 298 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 298 Y C 2.249 178.147 175.900 -0.002 0.000 1.154 298 Y CA 1.470 59.610 58.100 0.067 0.000 1.149 298 Y CB -0.592 37.907 38.460 0.065 0.000 0.976 298 Y HN 0.053 nan 8.280 nan 0.000 0.505 299 Y N 0.456 120.565 120.300 -0.319 0.000 2.207 299 Y HA -0.295 4.255 4.550 -0.001 0.000 0.287 299 Y C 2.614 178.305 175.900 -0.348 0.000 1.156 299 Y CA 2.236 60.014 58.100 -0.536 0.000 1.182 299 Y CB -0.881 37.344 38.460 -0.392 0.000 0.979 299 Y HN 0.288 nan 8.280 nan 0.000 0.521 300 H N -1.217 117.757 119.070 -0.161 0.000 2.421 300 H HA -0.092 4.464 4.556 -0.001 0.000 0.298 300 H C 1.996 177.191 175.328 -0.222 0.000 1.087 300 H CA 1.917 57.850 56.048 -0.193 0.000 1.330 300 H CB -0.466 29.263 29.762 -0.056 0.000 1.388 300 H HN 0.343 nan 8.280 nan 0.000 0.526 301 T N 1.525 116.014 114.554 -0.109 0.000 3.014 301 T HA -0.006 4.343 4.350 -0.001 0.000 0.263 301 T C 2.119 176.689 174.700 -0.217 0.000 1.078 301 T CA 0.125 62.146 62.100 -0.132 0.000 1.135 301 T CB 0.098 68.907 68.868 -0.099 0.000 0.895 301 T HN 0.151 nan 8.240 nan 0.000 0.480 302 L N 0.511 121.495 121.223 -0.399 0.000 2.068 302 L HA 0.307 4.646 4.340 -0.001 0.000 0.204 302 L C 1.981 178.706 176.870 -0.241 0.000 1.076 302 L CA 1.677 56.308 54.840 -0.348 0.000 0.753 302 L CB -0.446 41.278 42.059 -0.559 0.000 0.910 302 L HN 0.245 nan 8.230 nan 0.000 0.439 303 I N -0.357 119.980 120.570 -0.388 0.000 3.526 303 I HA -0.044 4.125 4.170 -0.001 0.000 0.294 303 I C 0.304 176.282 176.117 -0.231 0.000 1.229 303 I CA 0.153 61.253 61.300 -0.334 0.000 1.408 303 I CB 0.216 37.878 38.000 -0.562 0.000 1.127 303 I HN 0.225 nan 8.210 nan 0.000 0.439 304 K N 1.618 121.889 120.400 -0.215 0.000 3.653 304 K HA -0.213 4.107 4.320 -0.001 0.000 0.275 304 K C -0.065 176.478 176.600 -0.095 0.000 0.962 304 K CA 0.235 56.457 56.287 -0.107 0.000 0.773 304 K CB -1.435 31.023 32.500 -0.071 0.000 1.463 304 K HN 0.015 nan 8.250 nan 0.000 0.450 305 K N 2.915 123.245 120.400 -0.115 0.000 2.079 305 K HA -0.035 4.284 4.320 -0.001 0.000 0.255 305 K C -0.139 176.456 176.600 -0.008 0.000 1.114 305 K CA 0.161 56.406 56.287 -0.070 0.000 1.056 305 K CB -0.050 32.396 32.500 -0.089 0.000 1.176 305 K HN 0.398 nan 8.250 nan 0.000 0.353 306 D N 4.367 124.760 120.400 -0.012 0.000 2.908 306 D HA 0.083 4.722 4.640 -0.001 0.000 0.361 306 D C -0.621 175.679 176.300 -0.000 0.000 1.416 306 D CA -0.297 53.703 54.000 -0.001 0.000 0.796 306 D CB -0.297 40.499 40.800 -0.007 0.000 1.185 306 D HN 0.260 nan 8.370 nan 0.000 0.451 307 L N 1.689 122.914 121.223 0.004 0.000 2.343 307 L HA 0.300 4.640 4.340 -0.001 0.000 0.278 307 L C -0.195 176.685 176.870 0.016 0.000 0.996 307 L CA -1.008 53.836 54.840 0.007 0.000 0.831 307 L CB 1.576 43.639 42.059 0.006 0.000 1.232 307 L HN -0.027 nan 8.230 nan 0.000 0.413 308 N N 4.113 122.822 118.700 0.014 0.000 2.895 308 N HA 0.126 4.866 4.740 -0.001 0.000 0.277 308 N C -0.570 174.951 175.510 0.019 0.000 1.185 308 N CA -0.155 52.906 53.050 0.019 0.000 1.106 308 N CB 0.297 38.793 38.487 0.015 0.000 1.422 308 N HN 0.382 nan 8.380 nan 0.000 0.521 309 M N 1.280 120.895 119.600 0.026 0.000 2.144 309 M HA 0.163 4.643 4.480 -0.001 0.000 0.356 309 M C 1.163 177.484 176.300 0.035 0.000 1.217 309 M CA -0.566 54.749 55.300 0.025 0.000 1.087 309 M CB 1.611 34.227 32.600 0.026 0.000 1.609 309 M HN 0.066 nan 8.290 nan 0.000 0.467 310 V N 3.786 123.723 119.914 0.038 0.000 2.343 310 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 310 V C 0.830 176.965 176.094 0.069 0.000 1.051 310 V CA 1.194 63.528 62.300 0.058 0.000 1.036 310 V CB -0.390 31.478 31.823 0.075 0.000 0.654 310 V HN 0.758 nan 8.190 nan 0.000 0.451 311 V N -3.959 115.987 119.914 0.053 0.000 2.823 311 V HA 0.549 4.668 4.120 -0.001 0.000 0.312 311 V C 0.843 176.938 176.094 0.002 0.000 1.072 311 V CA -0.245 62.077 62.300 0.038 0.000 0.937 311 V CB 1.560 33.395 31.823 0.020 0.000 1.013 311 V HN 0.055 nan 8.190 nan 0.000 0.430 312 S N 2.646 118.354 115.700 0.014 0.000 2.365 312 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 312 S C 2.066 176.655 174.600 -0.018 0.000 1.039 312 S CA 2.201 60.413 58.200 0.020 0.000 1.033 312 S CB -0.546 62.681 63.200 0.046 0.000 0.887 312 S HN 1.415 nan 8.310 nan 0.000 0.447 313 A N 1.203 123.981 122.820 -0.070 0.000 2.131 313 A HA 0.134 4.454 4.320 -0.001 0.000 0.220 313 A C 2.195 179.710 177.584 -0.115 0.000 1.158 313 A CA 1.461 53.430 52.037 -0.114 0.000 0.665 313 A CB -0.825 18.066 19.000 -0.182 0.000 0.795 313 A HN 0.531 nan 8.150 nan 0.000 0.460 314 A N 0.803 123.566 122.820 -0.094 0.000 2.178 314 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 314 A C 2.020 179.596 177.584 -0.014 0.000 1.157 314 A CA 1.142 53.148 52.037 -0.051 0.000 0.689 314 A CB -0.543 18.442 19.000 -0.026 0.000 0.787 314 A HN 0.717 nan 8.150 nan 0.000 0.465 315 R N 0.865 121.357 120.500 -0.013 0.000 2.339 315 R HA -0.017 4.322 4.340 -0.001 0.000 0.199 315 R C 1.408 177.712 176.300 0.007 0.000 1.018 315 R CA 1.141 57.246 56.100 0.007 0.000 1.036 315 R CB -1.055 29.255 30.300 0.016 0.000 0.899 315 R HN 0.708 nan 8.270 nan 0.000 0.473 316 I N -0.110 120.449 120.570 -0.018 0.000 2.700 316 I HA -0.156 4.014 4.170 -0.001 0.000 0.261 316 I C 1.901 178.047 176.117 0.048 0.000 1.219 316 I CA 1.256 62.544 61.300 -0.021 0.000 1.463 316 I CB -0.478 37.449 38.000 -0.121 0.000 1.092 316 I HN 0.103 nan 8.210 nan 0.000 0.452 317 S N 0.570 116.308 115.700 0.063 0.000 2.442 317 S HA -0.119 4.351 4.470 -0.001 0.000 0.236 317 S C 1.662 176.323 174.600 0.102 0.000 1.007 317 S CA 1.064 59.324 58.200 0.099 0.000 0.965 317 S CB -1.028 62.223 63.200 0.085 0.000 0.773 317 S HN 0.650 nan 8.310 nan 0.000 0.504 318 C N 1.350 120.697 119.300 0.079 0.000 2.906 318 C HA 0.582 5.041 4.460 -0.001 0.000 0.274 318 C C 1.652 176.698 174.990 0.094 0.000 1.257 318 C CA -0.676 58.394 59.018 0.086 0.000 1.695 318 C CB -1.196 26.578 27.740 0.057 0.000 1.958 318 C HN 0.724 nan 8.230 nan 0.000 0.619 319 G N -0.594 108.256 108.800 0.083 0.000 2.828 319 G HA2 0.682 4.641 3.960 -0.001 0.000 0.244 319 G HA3 0.682 4.641 3.960 -0.001 0.000 0.244 319 G C -0.085 174.869 174.900 0.090 0.000 1.365 319 G CA 0.342 45.487 45.100 0.074 0.000 1.041 319 G HN 0.969 nan 8.290 nan 0.000 0.560 320 G N -2.500 106.348 108.800 0.080 0.000 2.566 320 G HA2 0.380 4.339 3.960 -0.001 0.000 0.599 320 G HA3 0.380 4.339 3.960 -0.001 0.000 0.599 320 G C 0.971 175.902 174.900 0.051 0.000 1.292 320 G CA 0.514 45.666 45.100 0.087 0.000 0.922 320 G HN 1.728 nan 8.290 nan 0.000 0.514 321 A N -0.756 122.084 122.820 0.033 0.000 1.902 321 A HA 0.307 4.626 4.320 -0.001 0.000 0.217 321 A C 1.347 178.897 177.584 -0.057 0.000 1.181 321 A CA 2.007 54.041 52.037 -0.005 0.000 0.623 321 A CB -0.252 18.740 19.000 -0.013 0.000 0.818 321 A HN 1.099 nan 8.150 nan 0.000 0.443 322 I N 0.696 121.205 120.570 -0.102 0.000 2.321 322 I HA 0.435 4.604 4.170 -0.001 0.000 0.291 322 I C 0.256 176.239 176.117 -0.222 0.000 0.998 322 I CA -0.152 60.979 61.300 -0.281 0.000 1.227 322 I CB 0.527 38.250 38.000 -0.462 0.000 1.368 322 I HN 0.528 nan 8.210 nan 0.000 0.466 323 R N 2.466 122.865 120.500 -0.168 0.000 2.752 323 R HA 0.548 4.888 4.340 -0.001 0.000 0.271 323 R C -0.936 175.532 176.300 0.281 0.000 1.026 323 R CA -0.850 55.359 56.100 0.181 0.000 0.901 323 R CB 0.840 31.223 30.300 0.137 0.000 1.243 323 R HN 0.344 nan 8.270 nan 0.000 0.463 324 S N 0.896 116.822 115.700 0.377 0.000 2.546 324 S HA -0.012 4.458 4.470 -0.001 0.000 0.290 324 S C 0.413 175.092 174.600 0.130 0.000 1.290 324 S CA -0.213 58.148 58.200 0.268 0.000 1.069 324 S CB 0.729 64.008 63.200 0.132 0.000 0.846 324 S HN 0.557 nan 8.310 nan 0.000 0.495 325 Q N 0.632 120.493 119.800 0.102 0.000 2.247 325 Q HA 0.104 4.443 4.340 -0.001 0.000 0.211 325 Q C 0.186 176.189 176.000 0.006 0.000 0.861 325 Q CA -0.074 55.748 55.803 0.031 0.000 0.949 325 Q CB 0.324 29.073 28.738 0.017 0.000 1.115 325 Q HN 0.550 nan 8.270 nan 0.000 0.507 326 K N 0.484 120.895 120.400 0.018 0.000 2.402 326 K HA 0.118 4.437 4.320 -0.001 0.000 0.285 326 K C 0.616 177.206 176.600 -0.017 0.000 1.054 326 K CA 0.891 57.178 56.287 -0.001 0.000 1.001 326 K CB -0.004 32.498 32.500 0.003 0.000 0.946 326 K HN 0.285 nan 8.250 nan 0.000 0.473 327 G N 2.352 111.134 108.800 -0.032 0.000 2.153 327 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 327 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 327 G C -0.209 174.649 174.900 -0.070 0.000 0.994 327 G CA 0.158 45.233 45.100 -0.042 0.000 0.698 327 G HN 0.492 nan 8.290 nan 0.000 0.521 328 V N 0.815 120.673 119.914 -0.094 0.000 2.483 328 V HA 0.650 4.770 4.120 -0.001 0.000 0.295 328 V C 0.775 176.709 176.094 -0.266 0.000 1.035 328 V CA -0.311 61.892 62.300 -0.162 0.000 0.896 328 V CB 1.818 33.571 31.823 -0.117 0.000 0.986 328 V HN 0.335 nan 8.190 nan 0.000 0.447 329 S N 2.949 118.348 115.700 -0.501 0.000 2.584 329 S HA 0.604 5.073 4.470 -0.001 0.000 0.273 329 S C -0.282 173.898 174.600 -0.700 0.000 1.311 329 S CA -0.478 57.319 58.200 -0.672 0.000 1.034 329 S CB 1.553 64.113 63.200 -1.067 0.000 0.939 329 S HN 0.486 nan 8.310 nan 0.000 0.513 330 V N 1.544 121.231 119.914 -0.378 0.000 2.555 330 V HA 0.808 4.927 4.120 -0.001 0.000 0.302 330 V C -0.203 175.888 176.094 -0.005 0.000 1.038 330 V CA -0.774 61.416 62.300 -0.183 0.000 0.887 330 V CB 1.503 33.272 31.823 -0.089 0.000 0.991 330 V HN 0.959 nan 8.190 nan 0.000 0.434 331 A N 4.107 126.948 122.820 0.036 0.000 2.375 331 A HA 0.611 4.930 4.320 -0.001 0.000 0.291 331 A C -0.378 177.209 177.584 0.005 0.000 1.160 331 A CA -0.757 51.293 52.037 0.022 0.000 0.747 331 A CB 0.694 19.610 19.000 -0.140 0.000 1.170 331 A HN 0.778 nan 8.150 nan 0.000 0.458 332 K N 1.855 122.421 120.400 0.277 0.000 2.349 332 K HA 0.412 4.731 4.320 -0.001 0.000 0.289 332 K C 0.133 176.686 176.600 -0.080 0.000 1.064 332 K CA -0.107 56.210 56.287 0.050 0.000 0.947 332 K CB 0.780 33.298 32.500 0.030 0.000 1.007 332 K HN 0.631 nan 8.250 nan 0.000 0.478 333 V N 0.029 119.714 119.914 -0.382 0.000 3.158 333 V HA 0.632 4.752 4.120 -0.001 0.000 0.315 333 V C -0.745 175.004 176.094 -0.574 0.000 1.148 333 V CA -1.118 60.885 62.300 -0.496 0.000 1.042 333 V CB 1.802 33.231 31.823 -0.657 0.000 1.101 333 V HN 0.641 nan 8.190 nan 0.000 0.448 334 K N 0.126 120.285 120.400 -0.401 0.000 2.480 334 K HA 0.814 5.133 4.320 -0.001 0.000 0.258 334 K C -1.704 174.842 176.600 -0.091 0.000 0.990 334 K CA -0.761 55.391 56.287 -0.225 0.000 0.857 334 K CB 2.508 34.942 32.500 -0.111 0.000 1.384 334 K HN 0.518 nan 8.250 nan 0.000 0.446 335 V N 1.597 121.538 119.914 0.045 0.000 2.459 335 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 335 V C -0.086 176.039 176.094 0.053 0.000 1.029 335 V CA -1.036 61.328 62.300 0.107 0.000 0.874 335 V CB 1.393 33.329 31.823 0.189 0.000 0.985 335 V HN 0.954 nan 8.190 nan 0.000 0.438 336 A N 4.272 127.115 122.820 0.037 0.000 2.587 336 A HA 0.313 4.633 4.320 -0.001 0.000 0.235 336 A C 0.730 178.328 177.584 0.023 0.000 1.044 336 A CA 0.334 52.383 52.037 0.020 0.000 0.754 336 A CB -0.081 18.928 19.000 0.015 0.000 0.968 336 A HN 0.822 nan 8.150 nan 0.000 0.509 337 S N 1.177 116.885 115.700 0.015 0.000 2.610 337 S HA 0.528 4.997 4.470 -0.001 0.000 0.273 337 S C 0.477 175.084 174.600 0.011 0.000 1.274 337 S CA -0.390 57.819 58.200 0.015 0.000 1.023 337 S CB 0.638 63.843 63.200 0.009 0.000 0.962 337 S HN 0.522 nan 8.310 nan 0.000 0.523 338 I N 0.000 120.576 120.570 0.011 0.000 2.984 338 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 338 I CA 0.000 61.304 61.300 0.008 0.000 1.566 338 I CB 0.000 38.005 38.000 0.007 0.000 1.214 338 I HN 0.000 nan 8.210 nan 0.000 0.494