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 3cb2_1_B DATA FIRST_RESID 3 DATA SEQUENCE REIITLQLGQ CGNQIGFEFW KQLCAEHGIS PEAIVEEFAT EGTDRKDVFF DATA SEQUENCE YQADDEHYIP RAVLLDLEPR VIHSILNSPY AKLYNPENIY LSEHXXGAGN DATA SEQUENCE NWASGFSQGE KIHEDIFDII DREADGSDSL EGFVLCHSIA GGTGSGLGSY DATA SEQUENCE LLERLNDRYP KKLVQTYSVF PNQDEMSDVV VQPYNSLLTL KRLTQNADCL DATA SEQUENCE VVLDNTALNR IATDRLHIQN PSFSQINQLV STIMSASTTT LRYPGYMNND DATA SEQUENCE LIGLIASLIP TPRLHFLMTG YTPLTXXXXX XXXXKTTVLD VMRRLLQPKN DATA SEQUENCE VMVSTXXXXX TNHCYIAILN IIQGEVDPTQ VHKSLQRIRE RXLANFIPWG DATA SEQUENCE PASIQVALSR KSPYLPXXXR VSGLMMANHT SISSLFERTC RQYDKLRKRE DATA SEQUENCE AFLEQFRKED MFKDNFDEMD TSREIVQQLI DEYHAATRPD YISW 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.237 176.300 -0.105 0.000 0.893 3 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 3 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 4 E N 2.177 122.305 120.200 -0.120 0.000 2.383 4 E HA 0.375 4.729 4.350 0.007 0.000 0.264 4 E C 0.057 176.492 176.600 -0.275 0.000 1.050 4 E CA 0.068 56.364 56.400 -0.173 0.000 0.896 4 E CB 0.958 30.588 29.700 -0.115 0.000 0.982 4 E HN 0.323 nan 8.360 nan 0.000 0.424 5 I N 2.529 122.874 120.570 -0.375 0.000 2.465 5 I HA 0.310 4.484 4.170 0.007 0.000 0.291 5 I C -0.686 175.267 176.117 -0.273 0.000 1.014 5 I CA -0.498 60.557 61.300 -0.410 0.000 1.093 5 I CB 1.196 38.846 38.000 -0.583 0.000 1.267 5 I HN 0.314 nan 8.210 nan 0.000 0.431 6 I N 5.322 125.756 120.570 -0.227 0.000 2.331 6 I HA 0.274 4.448 4.170 0.007 0.000 0.292 6 I C -0.116 176.100 176.117 0.166 0.000 0.998 6 I CA -0.235 61.054 61.300 -0.017 0.000 1.267 6 I CB 1.471 39.453 38.000 -0.031 0.000 1.386 6 I HN 0.469 nan 8.210 nan 0.000 0.476 7 T N 7.620 122.351 114.554 0.295 0.000 2.749 7 T HA 0.537 4.891 4.350 0.007 0.000 0.287 7 T C -0.165 174.708 174.700 0.288 0.000 0.970 7 T CA -0.447 61.867 62.100 0.357 0.000 0.980 7 T CB 0.546 69.760 68.868 0.577 0.000 0.924 7 T HN 0.272 nan 8.240 nan 0.000 0.456 8 L N 3.905 125.250 121.223 0.204 0.000 2.287 8 L HA 0.492 4.837 4.340 0.007 0.000 0.287 8 L C 0.176 177.117 176.870 0.119 0.000 1.022 8 L CA -0.818 54.093 54.840 0.119 0.000 0.814 8 L CB 1.160 43.232 42.059 0.021 0.000 1.217 8 L HN 0.471 nan 8.230 nan 0.000 0.420 9 Q N 4.935 124.807 119.800 0.120 0.000 2.348 9 Q HA 0.649 4.993 4.340 0.007 0.000 0.265 9 Q C -1.223 174.820 176.000 0.072 0.000 0.998 9 Q CA -0.400 55.476 55.803 0.120 0.000 0.831 9 Q CB 2.613 31.449 28.738 0.163 0.000 1.251 9 Q HN 0.554 nan 8.270 nan 0.000 0.456 10 L N 1.950 123.219 121.223 0.077 0.000 2.356 10 L HA 0.750 5.094 4.340 0.007 0.000 0.277 10 L C 0.581 177.486 176.870 0.058 0.000 0.996 10 L CA -0.616 54.258 54.840 0.057 0.000 0.822 10 L CB 1.641 43.735 42.059 0.058 0.000 1.256 10 L HN 0.903 nan 8.230 nan 0.000 0.413 11 G N 1.869 110.686 108.800 0.027 0.000 2.750 11 G HA2 -0.300 3.665 3.960 0.007 0.000 0.228 11 G HA3 -0.300 3.665 3.960 0.007 0.000 0.228 11 G C 0.271 175.162 174.900 -0.015 0.000 1.367 11 G CA 0.587 45.691 45.100 0.007 0.000 0.871 11 G HN 0.798 nan 8.290 nan 0.000 0.560 12 Q N -1.118 118.657 119.800 -0.041 0.000 2.002 12 Q HA -0.186 4.159 4.340 0.007 0.000 0.204 12 Q C 2.895 178.838 176.000 -0.096 0.000 0.988 12 Q CA 3.243 59.002 55.803 -0.074 0.000 0.843 12 Q CB -0.563 28.118 28.738 -0.095 0.000 0.908 12 Q HN 1.052 nan 8.270 nan 0.000 0.420 13 C N 0.127 119.356 119.300 -0.119 0.000 2.413 13 C HA -0.071 4.393 4.460 0.007 0.000 0.277 13 C C 2.787 177.752 174.990 -0.042 0.000 1.228 13 C CA 1.519 60.452 59.018 -0.142 0.000 1.731 13 C CB -1.569 26.086 27.740 -0.143 0.000 2.042 13 C HN 0.789 nan 8.230 nan 0.000 0.468 14 G N 0.061 108.872 108.800 0.019 0.000 2.422 14 G HA2 -0.207 3.757 3.960 0.007 0.000 0.218 14 G HA3 -0.207 3.757 3.960 0.007 0.000 0.218 14 G C 1.609 176.557 174.900 0.080 0.000 1.146 14 G CA 0.937 46.081 45.100 0.074 0.000 0.769 14 G HN 0.673 nan 8.290 nan 0.000 0.547 15 N N 0.157 118.889 118.700 0.054 0.000 2.250 15 N HA -0.044 4.700 4.740 0.007 0.000 0.181 15 N C 2.390 177.959 175.510 0.098 0.000 1.017 15 N CA 0.718 53.808 53.050 0.068 0.000 0.866 15 N CB -0.133 38.360 38.487 0.011 0.000 0.985 15 N HN 0.452 nan 8.380 nan 0.000 0.429 16 Q N 0.615 120.441 119.800 0.044 0.000 2.123 16 Q HA -0.038 4.306 4.340 0.007 0.000 0.199 16 Q C 2.269 178.349 176.000 0.134 0.000 0.966 16 Q CA 0.926 56.766 55.803 0.062 0.000 0.845 16 Q CB 0.000 28.724 28.738 -0.024 0.000 0.907 16 Q HN 0.534 nan 8.270 nan 0.000 0.439 17 I N -3.268 117.353 120.570 0.085 0.000 2.406 17 I HA 0.078 4.253 4.170 0.007 0.000 0.249 17 I C 2.081 178.269 176.117 0.118 0.000 1.122 17 I CA 1.258 62.604 61.300 0.077 0.000 1.431 17 I CB -0.694 37.313 38.000 0.013 0.000 1.087 17 I HN -0.018 nan 8.210 nan 0.000 0.424 18 G N 1.306 110.207 108.800 0.168 0.000 2.446 18 G HA2 -0.336 3.628 3.960 0.007 0.000 0.217 18 G HA3 -0.336 3.628 3.960 0.007 0.000 0.217 18 G C 1.563 176.743 174.900 0.467 0.000 1.168 18 G CA 1.096 46.374 45.100 0.297 0.000 0.771 18 G HN 0.493 nan 8.290 nan 0.000 0.551 19 F N 1.689 121.802 119.950 0.272 0.000 2.126 19 F HA -0.085 4.446 4.527 0.007 0.000 0.299 19 F C 2.661 178.549 175.800 0.148 0.000 1.096 19 F CA 1.979 60.139 58.000 0.267 0.000 1.255 19 F CB 0.108 39.188 39.000 0.133 0.000 0.997 19 F HN 0.100 nan 8.300 nan 0.000 0.479 20 E N -0.275 120.019 120.200 0.156 0.000 2.107 20 E HA -0.204 4.151 4.350 0.007 0.000 0.191 20 E C 2.120 178.681 176.600 -0.065 0.000 0.982 20 E CA 1.059 57.456 56.400 -0.003 0.000 0.809 20 E CB -0.968 28.783 29.700 0.085 0.000 0.756 20 E HN 0.516 nan 8.360 nan 0.000 0.459 21 F N 0.034 119.868 119.950 -0.194 0.000 2.134 21 F HA -0.180 4.351 4.527 0.007 0.000 0.299 21 F C 1.858 177.424 175.800 -0.389 0.000 1.097 21 F CA 1.432 59.216 58.000 -0.360 0.000 1.264 21 F CB -0.529 38.161 39.000 -0.517 0.000 1.001 21 F HN -0.015 nan 8.300 nan 0.000 0.479 22 W N 0.518 121.625 121.300 -0.321 0.000 2.436 22 W HA -0.005 4.660 4.660 0.007 0.000 0.284 22 W C 2.640 178.948 176.519 -0.351 0.000 1.225 22 W CA 1.646 58.756 57.345 -0.392 0.000 1.271 22 W CB -0.762 28.584 29.460 -0.190 0.000 1.114 22 W HN -0.043 nan 8.180 nan 0.000 0.559 23 K N 0.573 120.792 120.400 -0.302 0.000 2.057 23 K HA -0.205 4.119 4.320 0.007 0.000 0.206 23 K C 1.608 178.117 176.600 -0.151 0.000 1.050 23 K CA 1.854 57.888 56.287 -0.422 0.000 0.935 23 K CB -1.150 30.876 32.500 -0.791 0.000 0.715 23 K HN 0.343 nan 8.250 nan 0.000 0.439 24 Q N 0.279 119.970 119.800 -0.182 0.000 2.050 24 Q HA 0.009 4.353 4.340 0.007 0.000 0.202 24 Q C 2.075 178.008 176.000 -0.112 0.000 0.980 24 Q CA 1.625 57.351 55.803 -0.128 0.000 0.840 24 Q CB -0.212 28.439 28.738 -0.144 0.000 0.898 24 Q HN 0.561 nan 8.270 nan 0.000 0.424 25 L N -0.388 120.708 121.223 -0.212 0.000 2.083 25 L HA -0.222 4.122 4.340 0.007 0.000 0.209 25 L C 2.556 179.549 176.870 0.205 0.000 1.083 25 L CA 1.028 55.844 54.840 -0.039 0.000 0.752 25 L CB -0.727 41.193 42.059 -0.232 0.000 0.899 25 L HN 0.455 nan 8.230 nan 0.000 0.433 26 C N -0.007 119.402 119.300 0.182 0.000 2.413 26 C HA -0.217 4.247 4.460 0.007 0.000 0.277 26 C C 3.153 178.197 174.990 0.090 0.000 1.228 26 C CA 0.900 59.990 59.018 0.120 0.000 1.731 26 C CB -1.007 26.838 27.740 0.175 0.000 2.042 26 C HN 0.642 nan 8.230 nan 0.000 0.468 27 A N 0.317 123.199 122.820 0.104 0.000 1.892 27 A HA -0.261 4.063 4.320 0.007 0.000 0.218 27 A C 1.997 179.675 177.584 0.155 0.000 1.188 27 A CA 2.102 54.211 52.037 0.121 0.000 0.631 27 A CB -0.661 18.396 19.000 0.095 0.000 0.822 27 A HN 0.749 nan 8.150 nan 0.000 0.447 28 E N -1.317 118.933 120.200 0.084 0.000 2.106 28 E HA -0.138 4.216 4.350 0.007 0.000 0.192 28 E C 1.308 177.920 176.600 0.020 0.000 0.984 28 E CA 0.980 57.393 56.400 0.022 0.000 0.806 28 E CB -0.181 29.448 29.700 -0.119 0.000 0.750 28 E HN 0.713 nan 8.360 nan 0.000 0.458 29 H N -0.622 118.504 119.070 0.093 0.000 2.524 29 H HA 0.142 4.702 4.556 0.007 0.000 0.280 29 H C 0.777 176.081 175.328 -0.040 0.000 1.018 29 H CA 0.666 56.716 56.048 0.004 0.000 1.165 29 H CB 0.591 30.235 29.762 -0.198 0.000 1.411 29 H HN 0.258 nan 8.280 nan 0.000 0.569 30 G N 1.835 110.685 108.800 0.083 0.000 2.323 30 G HA2 -0.275 3.689 3.960 0.007 0.000 0.292 30 G HA3 -0.275 3.689 3.960 0.007 0.000 0.292 30 G C 0.004 174.722 174.900 -0.302 0.000 1.040 30 G CA 0.205 45.133 45.100 -0.288 0.000 0.942 30 G HN 0.371 nan 8.290 nan 0.000 0.506 31 I N 0.917 121.368 120.570 -0.198 0.000 2.404 31 I HA 0.438 4.613 4.170 0.007 0.000 0.293 31 I C 1.022 177.062 176.117 -0.128 0.000 0.992 31 I CA -0.600 60.567 61.300 -0.221 0.000 1.149 31 I CB 1.907 39.694 38.000 -0.355 0.000 1.315 31 I HN 0.339 nan 8.210 nan 0.000 0.446 32 S N 5.404 121.024 115.700 -0.133 0.000 2.600 32 S HA 0.285 4.760 4.470 0.007 0.000 0.265 32 S C -1.880 172.647 174.600 -0.121 0.000 1.325 32 S CA -0.911 57.220 58.200 -0.115 0.000 1.002 32 S CB 0.815 63.941 63.200 -0.122 0.000 0.921 32 S HN 0.414 nan 8.310 nan 0.000 0.554 33 P HA -0.054 nan 4.420 nan 0.000 0.221 33 P C 0.620 177.763 177.300 -0.261 0.000 1.145 33 P CA 1.197 63.962 63.100 -0.558 0.000 0.795 33 P CB -0.013 31.088 31.700 -0.998 0.000 0.775 34 E N -1.802 118.311 120.200 -0.145 0.000 2.474 34 E HA 0.327 4.681 4.350 0.007 0.000 0.195 34 E C 0.737 177.353 176.600 0.027 0.000 1.039 34 E CA 0.379 56.748 56.400 -0.051 0.000 0.881 34 E CB 0.122 29.788 29.700 -0.056 0.000 0.970 34 E HN 0.018 nan 8.360 nan 0.000 0.486 35 A N 0.668 123.494 122.820 0.009 0.000 3.756 35 A HA -0.150 4.175 4.320 0.007 0.000 0.209 35 A C 0.091 177.736 177.584 0.102 0.000 1.296 35 A CA 0.074 52.140 52.037 0.048 0.000 1.253 35 A CB -2.261 16.803 19.000 0.107 0.000 1.064 35 A HN 0.212 nan 8.150 nan 0.000 0.818 36 I N 0.734 121.324 120.570 0.033 0.000 2.359 36 I HA 0.409 4.584 4.170 0.007 0.000 0.294 36 I C 0.751 176.827 176.117 -0.070 0.000 0.987 36 I CA -1.224 60.084 61.300 0.013 0.000 1.225 36 I CB 1.800 39.783 38.000 -0.028 0.000 1.366 36 I HN 0.045 nan 8.210 nan 0.000 0.466 37 V N 6.322 126.207 119.914 -0.048 0.000 2.584 37 V HA -0.069 4.055 4.120 0.007 0.000 0.303 37 V C 0.792 176.731 176.094 -0.259 0.000 1.035 37 V CA -0.031 62.190 62.300 -0.132 0.000 1.172 37 V CB -0.496 31.297 31.823 -0.051 0.000 0.896 37 V HN 0.639 nan 8.190 nan 0.000 0.486 38 E N 4.003 123.931 120.200 -0.454 0.000 2.398 38 E HA 0.119 4.473 4.350 0.007 0.000 0.263 38 E C 1.480 177.673 176.600 -0.678 0.000 1.046 38 E CA 0.614 56.569 56.400 -0.741 0.000 0.908 38 E CB 0.624 29.437 29.700 -1.478 0.000 0.963 38 E HN 0.808 nan 8.360 nan 0.000 0.431 39 E N 2.945 122.832 120.200 -0.521 0.000 2.118 39 E HA -0.199 4.155 4.350 0.007 0.000 0.195 39 E C 1.467 177.948 176.600 -0.199 0.000 0.992 39 E CA 1.887 58.132 56.400 -0.259 0.000 0.804 39 E CB -1.005 28.628 29.700 -0.111 0.000 0.741 39 E HN 0.577 nan 8.360 nan 0.000 0.458 40 F N -1.214 118.678 119.950 -0.098 0.000 2.748 40 F HA 0.574 5.105 4.527 0.007 0.000 0.299 40 F C 1.826 177.559 175.800 -0.113 0.000 1.154 40 F CA 0.244 58.197 58.000 -0.079 0.000 1.446 40 F CB 0.018 38.981 39.000 -0.062 0.000 1.112 40 F HN 0.199 nan 8.300 nan 0.000 0.584 41 A N 0.234 122.840 122.820 -0.357 0.000 2.637 41 A HA 0.531 4.856 4.320 0.007 0.000 0.293 41 A C 1.683 179.198 177.584 -0.114 0.000 1.216 41 A CA 0.421 52.289 52.037 -0.282 0.000 0.956 41 A CB -1.479 17.078 19.000 -0.739 0.000 1.174 41 A HN 0.413 nan 8.150 nan 0.000 0.525 42 T N -0.226 114.292 114.554 -0.060 0.000 3.007 42 T HA 0.144 4.498 4.350 0.007 0.000 0.270 42 T C 0.657 175.374 174.700 0.029 0.000 1.107 42 T CA 1.291 63.377 62.100 -0.022 0.000 1.118 42 T CB -0.278 68.579 68.868 -0.019 0.000 0.889 42 T HN 0.636 nan 8.240 nan 0.000 0.506 43 E N -1.028 119.214 120.200 0.070 0.000 2.393 43 E HA 0.657 5.011 4.350 0.007 0.000 0.273 43 E C -0.490 176.196 176.600 0.144 0.000 0.918 43 E CA -1.429 55.024 56.400 0.088 0.000 0.773 43 E CB 2.251 31.997 29.700 0.077 0.000 1.275 43 E HN 0.269 nan 8.360 nan 0.000 0.451 44 G N -0.469 108.407 108.800 0.127 0.000 2.441 44 G HA2 0.289 4.253 3.960 0.007 0.000 0.294 44 G HA3 0.289 4.253 3.960 0.007 0.000 0.294 44 G C 0.087 175.057 174.900 0.117 0.000 1.393 44 G CA -0.084 45.105 45.100 0.149 0.000 0.796 44 G HN 0.480 nan 8.290 nan 0.000 0.494 45 T N -2.084 112.550 114.554 0.133 0.000 3.081 45 T HA 0.165 4.519 4.350 0.007 0.000 0.255 45 T C 0.591 175.424 174.700 0.221 0.000 1.113 45 T CA 1.139 63.342 62.100 0.171 0.000 1.082 45 T CB -0.291 68.687 68.868 0.183 0.000 0.939 45 T HN 0.675 nan 8.240 nan 0.000 0.506 46 D N 0.770 121.241 120.400 0.118 0.000 2.312 46 D HA 0.175 4.819 4.640 0.007 0.000 0.248 46 D C -0.442 175.842 176.300 -0.027 0.000 1.086 46 D CA -0.725 53.194 54.000 -0.136 0.000 0.948 46 D CB 1.447 42.089 40.800 -0.264 0.000 1.162 46 D HN 0.069 nan 8.370 nan 0.000 0.446 47 R N 0.991 121.457 120.500 -0.056 0.000 2.288 47 R HA 0.140 4.484 4.340 0.007 0.000 0.326 47 R C 0.542 176.831 176.300 -0.018 0.000 0.959 47 R CA -0.484 55.623 56.100 0.010 0.000 0.834 47 R CB 1.054 31.387 30.300 0.053 0.000 1.157 47 R HN 0.451 nan 8.270 nan 0.000 0.470 48 K N 1.573 121.918 120.400 -0.092 0.000 2.305 48 K HA -0.035 4.289 4.320 0.007 0.000 0.199 48 K C 1.702 178.328 176.600 0.044 0.000 1.047 48 K CA 1.241 57.407 56.287 -0.202 0.000 0.976 48 K CB 0.258 32.426 32.500 -0.554 0.000 0.765 48 K HN 0.733 nan 8.250 nan 0.000 0.474 49 D N 0.897 121.335 120.400 0.063 0.000 2.228 49 D HA -0.125 4.519 4.640 0.007 0.000 0.203 49 D C 1.921 178.258 176.300 0.062 0.000 0.988 49 D CA 1.547 55.600 54.000 0.088 0.000 0.864 49 D CB -0.594 40.239 40.800 0.055 0.000 0.928 49 D HN -0.020 nan 8.370 nan 0.000 0.469 50 V N -1.056 118.876 119.914 0.030 0.000 2.323 50 V HA -0.016 4.108 4.120 0.007 0.000 0.244 50 V C 2.068 178.002 176.094 -0.267 0.000 1.041 50 V CA 1.435 63.664 62.300 -0.120 0.000 1.025 50 V CB -0.472 31.280 31.823 -0.119 0.000 0.656 50 V HN 0.596 nan 8.190 nan 0.000 0.451 51 F N -2.259 117.697 119.950 0.009 0.000 2.678 51 F HA 0.363 4.894 4.527 0.007 0.000 0.291 51 F C 0.673 176.384 175.800 -0.149 0.000 1.123 51 F CA -0.116 57.860 58.000 -0.041 0.000 1.395 51 F CB 0.272 39.157 39.000 -0.192 0.000 1.121 51 F HN -0.003 nan 8.300 nan 0.000 0.592 52 F N -1.308 118.783 119.950 0.235 0.000 2.469 52 F HA 0.332 4.864 4.527 0.007 0.000 0.332 52 F C -0.328 175.589 175.800 0.195 0.000 1.103 52 F CA -1.571 56.534 58.000 0.175 0.000 0.979 52 F CB 0.737 39.794 39.000 0.095 0.000 1.137 52 F HN -0.277 nan 8.300 nan 0.000 0.463 53 Y N 2.169 122.603 120.300 0.224 0.000 2.319 53 Y HA 0.466 5.020 4.550 0.007 0.000 0.328 53 Y C 0.115 176.049 175.900 0.057 0.000 1.133 53 Y CA -0.638 57.526 58.100 0.107 0.000 1.265 53 Y CB 0.931 39.399 38.460 0.014 0.000 1.218 53 Y HN 0.652 nan 8.280 nan 0.000 0.508 54 Q N 4.886 124.245 119.800 -0.735 0.000 2.456 54 Q HA 0.604 4.948 4.340 0.007 0.000 0.234 54 Q C 0.489 175.974 176.000 -0.858 0.000 1.061 54 Q CA -0.059 55.241 55.803 -0.838 0.000 0.896 54 Q CB 0.610 28.980 28.738 -0.615 0.000 1.233 54 Q HN 1.032 nan 8.270 nan 0.000 0.506 55 A N 1.775 124.298 122.820 -0.495 0.000 1.898 55 A HA 0.157 4.482 4.320 0.007 0.000 0.214 55 A C 0.560 178.072 177.584 -0.120 0.000 1.183 55 A CA 1.395 53.365 52.037 -0.111 0.000 0.622 55 A CB 0.458 19.541 19.000 0.139 0.000 0.824 55 A HN 0.696 nan 8.150 nan 0.000 0.444 56 D N -3.238 117.050 120.400 -0.186 0.000 2.687 56 D HA 0.456 5.100 4.640 0.007 0.000 0.264 56 D C 0.856 177.004 176.300 -0.253 0.000 1.091 56 D CA 0.319 54.230 54.000 -0.148 0.000 1.123 56 D CB 0.384 41.154 40.800 -0.051 0.000 1.407 56 D HN 0.083 nan 8.370 nan 0.000 0.591 57 D N -0.660 119.645 120.400 -0.159 0.000 2.178 57 D HA -0.033 4.611 4.640 0.007 0.000 0.201 57 D C 1.314 177.537 176.300 -0.129 0.000 0.980 57 D CA 1.987 55.906 54.000 -0.135 0.000 0.842 57 D CB -0.364 40.392 40.800 -0.073 0.000 0.948 57 D HN 0.455 nan 8.370 nan 0.000 0.472 58 E N -1.299 118.835 120.200 -0.111 0.000 2.562 58 E HA 0.342 4.697 4.350 0.007 0.000 0.214 58 E C 0.153 176.742 176.600 -0.019 0.000 0.979 58 E CA 0.094 56.462 56.400 -0.054 0.000 1.002 58 E CB 0.010 29.684 29.700 -0.043 0.000 1.048 58 E HN 0.753 nan 8.360 nan 0.000 0.488 59 H N -0.874 118.043 119.070 -0.256 0.000 2.547 59 H HA 0.623 5.183 4.556 0.007 0.000 0.342 59 H C -1.898 173.210 175.328 -0.367 0.000 1.048 59 H CA -1.402 54.519 56.048 -0.211 0.000 1.204 59 H CB 0.416 30.093 29.762 -0.142 0.000 1.493 59 H HN 0.166 nan 8.280 nan 0.000 0.511 60 Y N 4.979 124.995 120.300 -0.474 0.000 2.361 60 Y HA 0.428 4.983 4.550 0.007 0.000 0.337 60 Y C -0.430 175.261 175.900 -0.348 0.000 0.965 60 Y CA -0.822 57.038 58.100 -0.400 0.000 1.091 60 Y CB 1.500 39.718 38.460 -0.403 0.000 1.182 60 Y HN 0.497 nan 8.280 nan 0.000 0.450 61 I N 5.549 126.119 120.570 -0.000 0.000 2.406 61 I HA 0.398 4.572 4.170 0.007 0.000 0.290 61 I C -2.589 173.611 176.117 0.138 0.000 0.999 61 I CA -2.631 58.685 61.300 0.027 0.000 1.124 61 I CB 1.829 39.819 38.000 -0.016 0.000 1.289 61 I HN 0.316 nan 8.210 nan 0.000 0.441 62 P HA 0.037 nan 4.420 nan 0.000 0.262 62 P C -0.716 176.359 177.300 -0.375 0.000 1.182 62 P CA -0.083 62.563 63.100 -0.758 0.000 0.761 62 P CB 0.305 31.009 31.700 -1.659 0.000 0.795 63 R N 2.536 122.938 120.500 -0.162 0.000 3.688 63 R HA 0.448 4.792 4.340 0.007 0.000 0.194 63 R C -0.009 176.344 176.300 0.089 0.000 1.677 63 R CA -0.127 55.976 56.100 0.004 0.000 1.351 63 R CB -0.236 30.098 30.300 0.055 0.000 1.338 63 R HN 0.407 nan 8.270 nan 0.000 0.731 64 A N 1.306 124.125 122.820 -0.002 0.000 2.374 64 A HA 0.511 4.835 4.320 0.007 0.000 0.305 64 A C -0.646 176.996 177.584 0.096 0.000 1.053 64 A CA -0.649 51.467 52.037 0.131 0.000 0.726 64 A CB 1.669 20.677 19.000 0.015 0.000 1.229 64 A HN 0.244 nan 8.150 nan 0.000 0.431 65 V N 3.710 123.697 119.914 0.122 0.000 2.384 65 V HA 0.398 4.523 4.120 0.007 0.000 0.287 65 V C -0.354 175.776 176.094 0.060 0.000 1.020 65 V CA -0.310 62.026 62.300 0.060 0.000 0.850 65 V CB 1.151 32.983 31.823 0.016 0.000 0.987 65 V HN 0.719 nan 8.190 nan 0.000 0.436 66 L N 6.656 127.896 121.223 0.029 0.000 2.280 66 L HA 0.673 5.017 4.340 0.007 0.000 0.287 66 L C -0.780 176.108 176.870 0.030 0.000 1.023 66 L CA -0.374 54.472 54.840 0.010 0.000 0.819 66 L CB 1.018 43.035 42.059 -0.070 0.000 1.212 66 L HN 0.415 nan 8.230 nan 0.000 0.420 67 L N 3.252 124.493 121.223 0.031 0.000 2.408 67 L HA 0.692 5.036 4.340 0.007 0.000 0.268 67 L C -1.027 175.865 176.870 0.036 0.000 0.986 67 L CA -0.402 54.471 54.840 0.056 0.000 0.820 67 L CB 2.437 44.506 42.059 0.016 0.000 1.303 67 L HN 0.507 nan 8.230 nan 0.000 0.411 68 D N 1.297 121.724 120.400 0.045 0.000 2.609 68 D HA 0.422 5.067 4.640 0.007 0.000 0.239 68 D C -0.292 176.014 176.300 0.009 0.000 1.229 68 D CA -0.472 53.534 54.000 0.009 0.000 0.808 68 D CB 2.564 43.350 40.800 -0.024 0.000 1.448 68 D HN 0.375 nan 8.370 nan 0.000 0.433 69 L N 0.268 121.485 121.223 -0.011 0.000 2.640 69 L HA 0.394 4.739 4.340 0.007 0.000 0.230 69 L C 0.787 177.627 176.870 -0.049 0.000 1.123 69 L CA 0.066 54.895 54.840 -0.018 0.000 0.900 69 L CB 0.107 42.157 42.059 -0.016 0.000 1.146 69 L HN 0.436 nan 8.230 nan 0.000 0.484 70 E N 0.169 120.329 120.200 -0.067 0.000 2.293 70 E HA 0.432 4.786 4.350 0.007 0.000 0.270 70 E C -2.463 174.045 176.600 -0.152 0.000 0.879 70 E CA -1.634 54.707 56.400 -0.099 0.000 0.756 70 E CB 1.318 30.971 29.700 -0.079 0.000 1.208 70 E HN -0.183 nan 8.360 nan 0.000 0.428 71 P HA -0.008 nan 4.420 nan 0.000 0.224 71 P C 1.988 179.025 177.300 -0.439 0.000 1.157 71 P CA 1.726 64.546 63.100 -0.467 0.000 0.799 71 P CB 0.146 31.389 31.700 -0.763 0.000 0.809 72 R N 0.534 120.878 120.500 -0.260 0.000 2.136 72 R HA -0.205 4.139 4.340 0.007 0.000 0.242 72 R C 2.301 178.550 176.300 -0.085 0.000 1.131 72 R CA 2.722 58.734 56.100 -0.147 0.000 0.937 72 R CB -2.356 27.892 30.300 -0.087 0.000 0.863 72 R HN 0.142 nan 8.270 nan 0.000 0.435 73 V N 0.661 120.525 119.914 -0.085 0.000 2.379 73 V HA -0.123 4.001 4.120 0.007 0.000 0.245 73 V C 2.601 178.654 176.094 -0.068 0.000 1.044 73 V CA 1.843 64.097 62.300 -0.077 0.000 1.036 73 V CB -0.440 31.338 31.823 -0.075 0.000 0.664 73 V HN 0.556 nan 8.190 nan 0.000 0.453 74 I N -0.503 120.040 120.570 -0.044 0.000 2.286 74 I HA -0.284 3.890 4.170 0.007 0.000 0.248 74 I C 2.465 178.638 176.117 0.093 0.000 1.115 74 I CA 1.714 63.012 61.300 -0.004 0.000 1.392 74 I CB -0.530 37.475 38.000 0.008 0.000 1.065 74 I HN 0.433 nan 8.210 nan 0.000 0.418 75 H N -0.235 118.793 119.070 -0.069 0.000 2.387 75 H HA -0.119 4.441 4.556 0.007 0.000 0.299 75 H C 2.540 177.835 175.328 -0.055 0.000 1.090 75 H CA 1.280 57.297 56.048 -0.052 0.000 1.332 75 H CB 0.127 29.863 29.762 -0.043 0.000 1.386 75 H HN 0.301 nan 8.280 nan 0.000 0.516 76 S N 0.780 116.505 115.700 0.042 0.000 2.370 76 S HA -0.143 4.331 4.470 0.007 0.000 0.226 76 S C 2.240 176.782 174.600 -0.097 0.000 1.033 76 S CA 1.021 59.193 58.200 -0.047 0.000 1.011 76 S CB -0.224 62.910 63.200 -0.110 0.000 0.852 76 S HN 0.291 nan 8.310 nan 0.000 0.457 77 I N 1.236 121.729 120.570 -0.128 0.000 2.226 77 I HA -0.140 4.034 4.170 0.007 0.000 0.245 77 I C 1.848 178.018 176.117 0.089 0.000 1.100 77 I CA 1.111 62.361 61.300 -0.084 0.000 1.374 77 I CB -0.304 37.641 38.000 -0.091 0.000 1.057 77 I HN 0.217 nan 8.210 nan 0.000 0.413 78 L N 0.474 121.724 121.223 0.045 0.000 2.465 78 L HA -0.070 4.275 4.340 0.007 0.000 0.224 78 L C 1.323 178.218 176.870 0.042 0.000 1.145 78 L CA 0.622 55.493 54.840 0.051 0.000 0.834 78 L CB -0.399 41.651 42.059 -0.015 0.000 0.944 78 L HN 0.333 nan 8.230 nan 0.000 0.451 79 N N -0.856 117.866 118.700 0.037 0.000 2.205 79 N HA 0.039 4.783 4.740 0.007 0.000 0.201 79 N C 0.574 176.131 175.510 0.078 0.000 1.128 79 N CA 0.120 53.193 53.050 0.038 0.000 0.867 79 N CB 0.596 39.092 38.487 0.014 0.000 0.996 79 N HN 0.224 nan 8.380 nan 0.000 0.503 80 S N 0.450 116.230 115.700 0.133 0.000 2.672 80 S HA 0.422 4.897 4.470 0.007 0.000 0.276 80 S C -1.807 172.943 174.600 0.251 0.000 1.207 80 S CA -1.004 57.330 58.200 0.223 0.000 1.002 80 S CB 1.816 65.218 63.200 0.336 0.000 0.998 80 S HN -0.209 nan 8.310 nan 0.000 0.542 81 P HA -0.019 nan 4.420 nan 0.000 0.226 81 P C -0.123 177.177 177.300 0.001 0.000 1.146 81 P CA 1.120 64.276 63.100 0.093 0.000 0.773 81 P CB -0.221 31.499 31.700 0.033 0.000 0.772 82 Y N -1.903 118.538 120.300 0.236 0.000 2.524 82 Y HA 0.404 4.958 4.550 0.007 0.000 0.266 82 Y C 2.152 178.221 175.900 0.281 0.000 1.180 82 Y CA -0.209 58.025 58.100 0.223 0.000 1.244 82 Y CB -0.725 37.882 38.460 0.245 0.000 1.125 82 Y HN -0.095 nan 8.280 nan 0.000 0.524 83 A N 0.927 123.955 122.820 0.346 0.000 1.940 83 A HA -0.239 4.085 4.320 0.007 0.000 0.219 83 A C 2.302 180.028 177.584 0.236 0.000 1.176 83 A CA 2.302 54.511 52.037 0.285 0.000 0.631 83 A CB -0.687 18.414 19.000 0.168 0.000 0.814 83 A HN 0.380 nan 8.150 nan 0.000 0.446 84 K N -0.675 119.816 120.400 0.153 0.000 2.418 84 K HA 0.354 4.678 4.320 0.007 0.000 0.195 84 K C 1.787 178.452 176.600 0.108 0.000 1.035 84 K CA 1.026 57.378 56.287 0.108 0.000 1.003 84 K CB -0.919 31.612 32.500 0.052 0.000 0.793 84 K HN 0.459 nan 8.250 nan 0.000 0.494 85 L N -0.100 121.169 121.223 0.076 0.000 2.017 85 L HA 0.062 4.406 4.340 0.007 0.000 0.208 85 L C 0.609 177.381 176.870 -0.163 0.000 1.073 85 L CA 1.325 56.118 54.840 -0.079 0.000 0.745 85 L CB -0.396 41.529 42.059 -0.223 0.000 0.894 85 L HN 0.491 nan 8.230 nan 0.000 0.432 86 Y N 0.220 120.538 120.300 0.030 0.000 2.326 86 Y HA 0.147 4.701 4.550 0.007 0.000 0.333 86 Y C 0.801 176.698 175.900 -0.004 0.000 1.240 86 Y CA -0.622 57.453 58.100 -0.042 0.000 1.365 86 Y CB -0.194 38.246 38.460 -0.033 0.000 1.289 86 Y HN 0.097 nan 8.280 nan 0.000 0.548 87 N N 3.699 122.471 118.700 0.119 0.000 2.438 87 N HA 0.051 4.796 4.740 0.007 0.000 0.267 87 N C -2.044 173.518 175.510 0.087 0.000 1.222 87 N CA -1.726 51.372 53.050 0.080 0.000 0.930 87 N CB 0.938 39.443 38.487 0.030 0.000 1.083 87 N HN 0.296 nan 8.380 nan 0.000 0.476 88 P HA -0.072 nan 4.420 nan 0.000 0.219 88 P C 0.768 178.094 177.300 0.043 0.000 1.146 88 P CA 1.408 64.544 63.100 0.060 0.000 0.808 88 P CB 0.157 31.885 31.700 0.048 0.000 0.779 89 E N -0.482 119.741 120.200 0.038 0.000 2.482 89 E HA -0.087 4.267 4.350 0.007 0.000 0.196 89 E C 1.523 178.147 176.600 0.039 0.000 1.047 89 E CA 0.764 57.184 56.400 0.034 0.000 0.869 89 E CB -1.334 28.379 29.700 0.021 0.000 0.836 89 E HN 0.259 nan 8.360 nan 0.000 0.520 90 N N -0.705 118.019 118.700 0.039 0.000 2.280 90 N HA 0.206 4.951 4.740 0.007 0.000 0.192 90 N C -0.251 175.286 175.510 0.046 0.000 1.109 90 N CA -0.053 53.019 53.050 0.036 0.000 0.855 90 N CB 0.469 38.975 38.487 0.031 0.000 0.974 90 N HN 0.430 nan 8.380 nan 0.000 0.482 91 I N 0.897 121.496 120.570 0.047 0.000 2.304 91 I HA 0.144 4.319 4.170 0.007 0.000 0.291 91 I C -0.818 175.345 176.117 0.078 0.000 1.018 91 I CA -0.733 60.589 61.300 0.037 0.000 1.260 91 I CB 0.518 38.520 38.000 0.004 0.000 1.390 91 I HN -0.019 nan 8.210 nan 0.000 0.475 92 Y N 7.588 127.868 120.300 -0.034 0.000 2.364 92 Y HA 0.667 5.221 4.550 0.007 0.000 0.340 92 Y C -1.426 174.455 175.900 -0.032 0.000 0.975 92 Y CA -0.934 57.146 58.100 -0.033 0.000 1.089 92 Y CB 1.500 39.930 38.460 -0.050 0.000 1.192 92 Y HN 0.446 nan 8.280 nan 0.000 0.454 93 L N 5.029 125.881 121.223 -0.618 0.000 2.409 93 L HA 0.523 4.867 4.340 0.007 0.000 0.272 93 L C -1.016 175.529 176.870 -0.541 0.000 0.980 93 L CA -0.215 54.396 54.840 -0.382 0.000 0.826 93 L CB 2.082 44.016 42.059 -0.207 0.000 1.268 93 L HN 0.590 nan 8.230 nan 0.000 0.407 94 S N 2.512 118.072 115.700 -0.233 0.000 2.442 94 S HA 0.625 5.099 4.470 0.007 0.000 0.297 94 S C 0.944 175.494 174.600 -0.084 0.000 1.131 94 S CA 0.316 58.449 58.200 -0.112 0.000 1.092 94 S CB 1.430 64.691 63.200 0.102 0.000 0.998 94 S HN 0.816 nan 8.310 nan 0.000 0.478 95 E N 2.820 122.975 120.200 -0.076 0.000 2.033 95 E HA 0.134 4.488 4.350 0.007 0.000 0.189 95 E C 1.058 177.637 176.600 -0.034 0.000 0.979 95 E CA 2.357 58.723 56.400 -0.056 0.000 0.802 95 E CB -2.004 27.667 29.700 -0.048 0.000 0.763 95 E HN 1.901 nan 8.360 nan 0.000 0.449 100 A N -1.099 121.707 122.820 -0.024 0.000 2.147 100 A HA 0.521 4.845 4.320 0.007 0.000 0.211 100 A C 2.002 179.573 177.584 -0.022 0.000 1.160 100 A CA 1.430 53.454 52.037 -0.022 0.000 0.781 100 A CB -0.579 nan 19.000 nan 0.000 0.842 100 A HN 2.779 nan 8.150 nan 0.000 0.475 101 G N 0.548 109.336 108.800 -0.020 0.000 2.356 101 G HA2 -0.302 3.662 3.960 0.007 0.000 0.296 101 G HA3 -0.302 3.662 3.960 0.007 0.000 0.296 101 G C 0.241 175.128 174.900 -0.021 0.000 1.022 101 G CA 0.548 45.635 45.100 -0.022 0.000 0.961 101 G HN 0.771 nan 8.290 nan 0.000 0.510 102 N N -1.664 117.036 118.700 0.001 0.000 2.878 102 N HA -0.180 4.564 4.740 0.007 0.000 0.247 102 N C -0.087 175.444 175.510 0.036 0.000 1.021 102 N CA 1.623 54.688 53.050 0.025 0.000 0.873 102 N CB -1.247 37.250 38.487 0.016 0.000 1.128 102 N HN 0.842 nan 8.380 nan 0.000 0.571 103 N N -0.468 118.229 118.700 -0.004 0.000 2.407 103 N HA 0.124 4.868 4.740 0.007 0.000 0.277 103 N C 0.759 176.339 175.510 0.118 0.000 0.995 103 N CA -0.446 52.561 53.050 -0.072 0.000 0.903 103 N CB 0.716 39.029 38.487 -0.289 0.000 1.218 103 N HN 0.225 nan 8.380 nan 0.000 0.487 104 W N 4.853 126.241 121.300 0.147 0.000 2.335 104 W HA -0.164 4.501 4.660 0.007 0.000 0.311 104 W C 1.822 178.527 176.519 0.309 0.000 1.213 104 W CA 2.348 59.864 57.345 0.285 0.000 1.274 104 W CB -0.044 29.665 29.460 0.415 0.000 1.148 104 W HN 0.735 nan 8.180 nan 0.000 0.498 105 A N -0.665 122.573 122.820 0.698 0.000 1.933 105 A HA -0.219 4.105 4.320 0.007 0.000 0.218 105 A C 2.025 179.724 177.584 0.191 0.000 1.175 105 A CA 2.139 54.515 52.037 0.565 0.000 0.628 105 A CB -1.385 18.109 19.000 0.824 0.000 0.814 105 A HN 0.335 nan 8.150 nan 0.000 0.444 106 S N -0.699 115.052 115.700 0.084 0.000 2.368 106 S HA 0.006 4.480 4.470 0.007 0.000 0.224 106 S C 2.045 176.627 174.600 -0.029 0.000 1.029 106 S CA 1.594 59.803 58.200 0.015 0.000 0.988 106 S CB -0.623 62.565 63.200 -0.021 0.000 0.838 106 S HN 0.668 nan 8.310 nan 0.000 0.462 107 G N 0.071 108.838 108.800 -0.054 0.000 2.418 107 G HA2 -0.159 3.805 3.960 0.007 0.000 0.217 107 G HA3 -0.159 3.805 3.960 0.007 0.000 0.217 107 G C 1.278 176.066 174.900 -0.186 0.000 1.158 107 G CA 0.762 45.798 45.100 -0.107 0.000 0.771 107 G HN 0.560 nan 8.290 nan 0.000 0.545 108 F N 1.977 121.661 119.950 -0.443 0.000 2.084 108 F HA -0.073 4.458 4.527 0.007 0.000 0.296 108 F C 2.991 178.562 175.800 -0.381 0.000 1.111 108 F CA 1.867 59.566 58.000 -0.502 0.000 1.224 108 F CB -0.087 38.391 39.000 -0.870 0.000 0.991 108 F HN 0.147 nan 8.300 nan 0.000 0.471 109 S N -0.269 115.446 115.700 0.025 0.000 2.383 109 S HA -0.294 4.180 4.470 0.007 0.000 0.229 109 S C 1.871 176.358 174.600 -0.188 0.000 1.030 109 S CA 1.491 59.666 58.200 -0.042 0.000 1.002 109 S CB -0.477 62.743 63.200 0.034 0.000 0.829 109 S HN 0.505 nan 8.310 nan 0.000 0.467 110 Q N 0.451 120.145 119.800 -0.177 0.000 2.167 110 Q HA -0.050 4.294 4.340 0.007 0.000 0.202 110 Q C 2.264 178.100 176.000 -0.274 0.000 0.970 110 Q CA 1.256 56.958 55.803 -0.168 0.000 0.855 110 Q CB -0.468 28.208 28.738 -0.105 0.000 0.911 110 Q HN 0.607 nan 8.270 nan 0.000 0.438 111 G N 0.516 109.034 108.800 -0.470 0.000 2.421 111 G HA2 -0.289 3.675 3.960 0.007 0.000 0.216 111 G HA3 -0.289 3.675 3.960 0.007 0.000 0.216 111 G C 1.012 175.343 174.900 -0.948 0.000 1.171 111 G CA 0.912 45.588 45.100 -0.706 0.000 0.775 111 G HN 0.409 nan 8.290 nan 0.000 0.543 112 E N 0.629 120.131 120.200 -1.164 0.000 2.070 112 E HA -0.163 4.191 4.350 0.007 0.000 0.197 112 E C 2.944 179.408 176.600 -0.228 0.000 1.004 112 E CA 1.637 57.649 56.400 -0.646 0.000 0.805 112 E CB -0.225 29.242 29.700 -0.388 0.000 0.744 112 E HN 0.526 nan 8.360 nan 0.000 0.451 113 K N 1.024 121.309 120.400 -0.191 0.000 2.148 113 K HA -0.053 4.272 4.320 0.007 0.000 0.204 113 K C 1.737 178.313 176.600 -0.041 0.000 1.050 113 K CA 1.379 57.617 56.287 -0.082 0.000 0.942 113 K CB -0.476 31.985 32.500 -0.066 0.000 0.724 113 K HN 0.118 nan 8.250 nan 0.000 0.446 114 I N 0.083 120.610 120.570 -0.073 0.000 3.914 114 I HA 0.064 4.239 4.170 0.007 0.000 0.333 114 I C 1.931 178.013 176.117 -0.058 0.000 1.449 114 I CA -0.278 60.980 61.300 -0.070 0.000 1.135 114 I CB 0.091 38.035 38.000 -0.094 0.000 1.073 114 I HN 0.448 nan 8.210 nan 0.000 0.401 115 H N 2.371 121.426 119.070 -0.025 0.000 2.265 115 H HA -0.283 4.277 4.556 0.007 0.000 0.293 115 H C 2.110 177.534 175.328 0.160 0.000 1.089 115 H CA 2.828 58.973 56.048 0.161 0.000 1.244 115 H CB 0.319 30.193 29.762 0.187 0.000 1.355 115 H HN 0.482 nan 8.280 nan 0.000 0.485 116 E N 1.432 121.756 120.200 0.207 0.000 2.085 116 E HA -0.182 4.173 4.350 0.007 0.000 0.194 116 E C 1.988 178.592 176.600 0.006 0.000 0.994 116 E CA 1.483 57.965 56.400 0.136 0.000 0.801 116 E CB -0.519 29.254 29.700 0.121 0.000 0.743 116 E HN 0.656 nan 8.360 nan 0.000 0.453 117 D N 0.208 120.556 120.400 -0.087 0.000 2.117 117 D HA -0.108 4.536 4.640 0.007 0.000 0.197 117 D C 1.984 178.065 176.300 -0.365 0.000 0.987 117 D CA 1.147 55.021 54.000 -0.210 0.000 0.829 117 D CB -0.141 40.469 40.800 -0.317 0.000 0.961 117 D HN 0.362 nan 8.370 nan 0.000 0.460 118 I N 0.249 120.541 120.570 -0.463 0.000 2.179 118 I HA -0.202 3.973 4.170 0.007 0.000 0.242 118 I C 2.163 177.996 176.117 -0.474 0.000 1.088 118 I CA 1.029 62.010 61.300 -0.532 0.000 1.357 118 I CB -1.193 36.461 38.000 -0.578 0.000 1.051 118 I HN -0.060 nan 8.210 nan 0.000 0.409 119 F N 1.171 120.959 119.950 -0.271 0.000 2.780 119 F HA -0.013 4.518 4.527 0.007 0.000 0.299 119 F C 2.455 178.204 175.800 -0.085 0.000 1.146 119 F CA 0.848 58.733 58.000 -0.192 0.000 1.428 119 F CB -0.862 37.957 39.000 -0.302 0.000 1.115 119 F HN 0.194 nan 8.300 nan 0.000 0.583 120 D N 0.610 121.034 120.400 0.040 0.000 2.149 120 D HA -0.098 4.546 4.640 0.007 0.000 0.201 120 D C 2.007 178.318 176.300 0.020 0.000 0.972 120 D CA 1.409 55.432 54.000 0.039 0.000 0.835 120 D CB -0.595 40.218 40.800 0.022 0.000 0.966 120 D HN 0.304 nan 8.370 nan 0.000 0.476 121 I N -0.070 120.482 120.570 -0.030 0.000 2.233 121 I HA -0.064 4.110 4.170 0.007 0.000 0.243 121 I C 2.675 178.784 176.117 -0.013 0.000 1.093 121 I CA 0.772 62.055 61.300 -0.028 0.000 1.380 121 I CB -0.203 37.765 38.000 -0.053 0.000 1.067 121 I HN 0.195 nan 8.210 nan 0.000 0.413 122 I N 0.802 121.344 120.570 -0.046 0.000 2.142 122 I HA -0.287 3.887 4.170 0.007 0.000 0.240 122 I C 2.157 178.381 176.117 0.178 0.000 1.078 122 I CA 1.445 62.760 61.300 0.025 0.000 1.343 122 I CB -0.567 37.362 38.000 -0.118 0.000 1.046 122 I HN 0.222 nan 8.210 nan 0.000 0.405 123 D N 0.572 121.125 120.400 0.254 0.000 2.123 123 D HA -0.211 4.433 4.640 0.007 0.000 0.196 123 D C 2.194 178.592 176.300 0.164 0.000 0.992 123 D CA 1.147 55.318 54.000 0.286 0.000 0.833 123 D CB -0.366 40.567 40.800 0.222 0.000 0.954 123 D HN 0.218 nan 8.370 nan 0.000 0.455 124 R N 0.652 121.208 120.500 0.093 0.000 2.083 124 R HA -0.138 4.206 4.340 0.007 0.000 0.237 124 R C 1.848 178.157 176.300 0.014 0.000 1.137 124 R CA 1.160 57.285 56.100 0.041 0.000 0.951 124 R CB 0.101 30.410 30.300 0.015 0.000 0.851 124 R HN 0.089 nan 8.270 nan 0.000 0.434 125 E N -0.064 120.145 120.200 0.015 0.000 2.150 125 E HA -0.126 4.229 4.350 0.007 0.000 0.193 125 E C 1.754 178.345 176.600 -0.014 0.000 0.985 125 E CA 1.105 57.493 56.400 -0.019 0.000 0.814 125 E CB -0.028 29.668 29.700 -0.007 0.000 0.752 125 E HN 0.441 nan 8.360 nan 0.000 0.466 126 A N 1.535 124.377 122.820 0.037 0.000 1.854 126 A HA -0.168 4.156 4.320 0.007 0.000 0.214 126 A C 2.226 179.843 177.584 0.056 0.000 1.192 126 A CA 2.117 54.166 52.037 0.021 0.000 0.611 126 A CB -1.074 17.988 19.000 0.103 0.000 0.832 126 A HN 0.351 nan 8.150 nan 0.000 0.442 127 D N -0.977 119.480 120.400 0.095 0.000 2.309 127 D HA 0.136 4.780 4.640 0.007 0.000 0.212 127 D C 1.786 178.104 176.300 0.031 0.000 0.968 127 D CA 1.388 55.432 54.000 0.072 0.000 0.882 127 D CB -0.782 40.062 40.800 0.074 0.000 0.918 127 D HN 0.575 nan 8.370 nan 0.000 0.503 128 G N -0.790 108.011 108.800 0.002 0.000 2.813 128 G HA2 0.287 4.252 3.960 0.007 0.000 0.209 128 G HA3 0.287 4.252 3.960 0.007 0.000 0.209 128 G C 0.652 175.552 174.900 0.000 0.000 1.150 128 G CA 0.648 45.730 45.100 -0.030 0.000 0.785 128 G HN 0.434 nan 8.290 nan 0.000 0.535 129 S N 0.924 116.626 115.700 0.004 0.000 2.480 129 S HA 0.237 4.711 4.470 0.007 0.000 0.286 129 S C 0.431 175.042 174.600 0.018 0.000 1.180 129 S CA -0.676 57.529 58.200 0.010 0.000 1.075 129 S CB 1.804 64.979 63.200 -0.043 0.000 0.996 129 S HN 0.157 nan 8.310 nan 0.000 0.487 130 D N 1.955 122.373 120.400 0.031 0.000 2.097 130 D HA -0.061 4.583 4.640 0.007 0.000 0.195 130 D C 0.602 176.908 176.300 0.010 0.000 0.989 130 D CA 1.256 55.271 54.000 0.026 0.000 0.827 130 D CB 0.167 40.985 40.800 0.030 0.000 0.966 130 D HN 0.449 nan 8.370 nan 0.000 0.456 131 S N -0.023 115.674 115.700 -0.006 0.000 2.293 131 S HA 0.244 4.718 4.470 0.007 0.000 0.154 131 S C -0.835 173.732 174.600 -0.055 0.000 1.602 131 S CA -0.673 57.516 58.200 -0.019 0.000 1.260 131 S CB -0.223 62.971 63.200 -0.010 0.000 1.270 131 S HN 0.044 nan 8.310 nan 0.000 0.416 132 L N 3.830 125.005 121.223 -0.081 0.000 2.534 132 L HA 0.420 4.764 4.340 0.007 0.000 0.271 132 L C 1.172 177.941 176.870 -0.167 0.000 1.178 132 L CA 1.455 56.195 54.840 -0.167 0.000 0.907 132 L CB 0.344 42.260 42.059 -0.238 0.000 1.164 132 L HN 0.706 nan 8.230 nan 0.000 0.482 133 E N 3.782 123.866 120.200 -0.193 0.000 2.060 133 E HA 0.454 4.808 4.350 0.007 0.000 0.189 133 E C 0.880 177.361 176.600 -0.198 0.000 0.974 133 E CA 0.830 57.137 56.400 -0.154 0.000 0.808 133 E CB -0.394 29.231 29.700 -0.126 0.000 0.768 133 E HN 1.064 nan 8.360 nan 0.000 0.453 134 G N -1.951 106.645 108.800 -0.339 0.000 2.335 134 G HA2 0.459 4.423 3.960 0.007 0.000 0.291 134 G HA3 0.459 4.423 3.960 0.007 0.000 0.291 134 G C -1.566 172.975 174.900 -0.598 0.000 1.261 134 G CA -0.438 44.417 45.100 -0.408 0.000 0.871 134 G HN 0.314 nan 8.290 nan 0.000 0.491 135 F N -0.440 119.462 119.950 -0.080 0.000 2.532 135 F HA 0.690 5.221 4.527 0.007 0.000 0.321 135 F C 0.171 175.963 175.800 -0.014 0.000 1.089 135 F CA -0.938 57.026 58.000 -0.061 0.000 0.926 135 F CB 2.683 41.636 39.000 -0.078 0.000 1.168 135 F HN 0.248 nan 8.300 nan 0.000 0.459 136 V N 4.077 124.120 119.914 0.215 0.000 2.384 136 V HA 0.412 4.536 4.120 0.007 0.000 0.287 136 V C -0.922 175.279 176.094 0.178 0.000 1.020 136 V CA -0.672 61.745 62.300 0.195 0.000 0.850 136 V CB 1.714 33.680 31.823 0.239 0.000 0.987 136 V HN 0.538 nan 8.190 nan 0.000 0.436 137 L N 6.694 127.996 121.223 0.132 0.000 2.296 137 L HA 0.654 4.998 4.340 0.007 0.000 0.286 137 L C -0.394 176.576 176.870 0.168 0.000 1.023 137 L CA 0.210 55.095 54.840 0.075 0.000 0.812 137 L CB 1.026 43.037 42.059 -0.081 0.000 1.223 137 L HN 0.733 nan 8.230 nan 0.000 0.421 138 C N 5.323 124.724 119.300 0.168 0.000 2.303 138 C HA 0.870 5.334 4.460 0.007 0.000 0.326 138 C C -0.311 174.847 174.990 0.279 0.000 1.285 138 C CA -0.463 58.685 59.018 0.216 0.000 1.675 138 C CB -0.643 27.154 27.740 0.094 0.000 2.289 138 C HN 1.064 nan 8.230 nan 0.000 0.512 139 H N -0.496 118.626 119.070 0.088 0.000 2.987 139 H HA 0.586 5.146 4.556 0.007 0.000 0.316 139 H C -1.090 174.278 175.328 0.066 0.000 1.380 139 H CA -0.475 55.612 56.048 0.066 0.000 1.160 139 H CB 0.795 30.599 29.762 0.071 0.000 1.865 139 H HN 0.489 nan 8.280 nan 0.000 0.521 140 S N 0.268 115.891 115.700 -0.129 0.000 2.578 140 S HA 0.268 4.742 4.470 0.007 0.000 0.283 140 S C 1.086 175.501 174.600 -0.308 0.000 1.195 140 S CA -0.459 57.612 58.200 -0.216 0.000 1.050 140 S CB 0.389 63.533 63.200 -0.093 0.000 1.012 140 S HN 0.683 nan 8.310 nan 0.000 0.511 141 I N 1.885 122.251 120.570 -0.339 0.000 3.728 141 I HA 0.402 4.576 4.170 0.007 0.000 0.307 141 I C 1.353 177.435 176.117 -0.058 0.000 1.276 141 I CA 0.546 61.709 61.300 -0.230 0.000 1.285 141 I CB -0.047 37.688 38.000 -0.440 0.000 1.038 141 I HN 0.536 nan 8.210 nan 0.000 0.445 142 A N 1.042 123.835 122.820 -0.046 0.000 2.229 142 A HA 0.576 4.900 4.320 0.007 0.000 0.211 142 A C 1.643 179.276 177.584 0.082 0.000 1.193 142 A CA 0.409 52.458 52.037 0.019 0.000 0.879 142 A CB -0.586 18.410 19.000 -0.007 0.000 0.911 142 A HN 0.454 nan 8.150 nan 0.000 0.492 143 G N -0.925 107.918 108.800 0.072 0.000 2.735 143 G HA2 0.387 4.351 3.960 0.007 0.000 0.192 143 G HA3 0.387 4.351 3.960 0.007 0.000 0.192 143 G C 0.961 175.938 174.900 0.127 0.000 1.547 143 G CA 0.469 45.615 45.100 0.078 0.000 1.080 143 G HN 0.559 nan 8.290 nan 0.000 0.569 144 G N -2.307 106.547 108.800 0.090 0.000 2.768 144 G HA2 0.188 4.152 3.960 0.007 0.000 0.201 144 G HA3 0.188 4.152 3.960 0.007 0.000 0.201 144 G C 1.516 176.448 174.900 0.052 0.000 1.089 144 G CA 1.314 46.467 45.100 0.088 0.000 0.787 144 G HN 0.527 nan 8.290 nan 0.000 0.547 145 T N 0.917 115.493 114.554 0.037 0.000 2.837 145 T HA 0.100 4.454 4.350 0.007 0.000 0.248 145 T C 2.485 177.218 174.700 0.056 0.000 1.033 145 T CA 1.194 63.305 62.100 0.019 0.000 1.150 145 T CB -0.563 68.311 68.868 0.010 0.000 0.865 145 T HN 0.237 nan 8.240 nan 0.000 0.425 146 G N 1.628 110.486 108.800 0.097 0.000 2.432 146 G HA2 -0.204 3.760 3.960 0.007 0.000 0.219 146 G HA3 -0.204 3.760 3.960 0.007 0.000 0.219 146 G C 1.904 176.990 174.900 0.310 0.000 1.135 146 G CA 1.488 46.705 45.100 0.194 0.000 0.767 146 G HN 0.605 nan 8.290 nan 0.000 0.550 147 S N 0.312 116.159 115.700 0.244 0.000 2.336 147 S HA 0.167 4.641 4.470 0.007 0.000 0.216 147 S C 2.463 177.214 174.600 0.252 0.000 1.032 147 S CA 1.477 59.903 58.200 0.377 0.000 0.973 147 S CB -0.838 62.644 63.200 0.469 0.000 0.888 147 S HN 0.349 nan 8.310 nan 0.000 0.455 148 G N 1.592 110.335 108.800 -0.096 0.000 2.404 148 G HA2 0.006 3.971 3.960 0.007 0.000 0.214 148 G HA3 0.006 3.971 3.960 0.007 0.000 0.214 148 G C 1.448 176.191 174.900 -0.261 0.000 1.189 148 G CA 0.829 45.555 45.100 -0.622 0.000 0.789 148 G HN 0.440 nan 8.290 nan 0.000 0.533 149 L N 1.661 122.807 121.223 -0.128 0.000 2.056 149 L HA 0.183 4.528 4.340 0.007 0.000 0.207 149 L C 2.815 179.675 176.870 -0.017 0.000 1.078 149 L CA 2.239 57.026 54.840 -0.088 0.000 0.749 149 L CB -0.990 41.028 42.059 -0.069 0.000 0.901 149 L HN 0.187 nan 8.230 nan 0.000 0.433 150 G N -1.435 107.381 108.800 0.026 0.000 2.476 150 G HA2 -0.305 3.659 3.960 0.007 0.000 0.218 150 G HA3 -0.305 3.659 3.960 0.007 0.000 0.218 150 G C 1.610 176.540 174.900 0.050 0.000 1.164 150 G CA 1.023 46.126 45.100 0.004 0.000 0.768 150 G HN 0.476 nan 8.290 nan 0.000 0.560 151 S N -0.410 115.412 115.700 0.203 0.000 2.382 151 S HA -0.134 4.340 4.470 0.007 0.000 0.228 151 S C 1.959 176.736 174.600 0.296 0.000 1.027 151 S CA 1.241 59.662 58.200 0.368 0.000 0.991 151 S CB -0.401 63.256 63.200 0.761 0.000 0.823 151 S HN 0.522 nan 8.310 nan 0.000 0.469 152 Y N 2.170 122.422 120.300 -0.080 0.000 2.181 152 Y HA -0.048 4.506 4.550 0.007 0.000 0.288 152 Y C 1.885 177.705 175.900 -0.134 0.000 1.146 152 Y CA 1.202 59.054 58.100 -0.412 0.000 1.164 152 Y CB -0.420 37.545 38.460 -0.825 0.000 0.982 152 Y HN 0.141 nan 8.280 nan 0.000 0.515 153 L N -0.637 120.520 121.223 -0.109 0.000 2.083 153 L HA -0.246 4.098 4.340 0.007 0.000 0.209 153 L C 2.426 179.224 176.870 -0.119 0.000 1.083 153 L CA 1.225 55.987 54.840 -0.130 0.000 0.752 153 L CB -0.663 41.314 42.059 -0.137 0.000 0.899 153 L HN 0.311 nan 8.230 nan 0.000 0.433 154 L N -0.454 120.725 121.223 -0.073 0.000 2.046 154 L HA -0.228 4.116 4.340 0.007 0.000 0.208 154 L C 2.550 179.403 176.870 -0.028 0.000 1.077 154 L CA 1.404 56.221 54.840 -0.040 0.000 0.747 154 L CB -0.494 41.578 42.059 0.021 0.000 0.896 154 L HN 0.305 nan 8.230 nan 0.000 0.432 155 E N -0.432 119.754 120.200 -0.023 0.000 2.072 155 E HA -0.209 4.145 4.350 0.007 0.000 0.191 155 E C 2.340 178.870 176.600 -0.116 0.000 0.985 155 E CA 0.791 57.173 56.400 -0.030 0.000 0.801 155 E CB -0.002 29.715 29.700 0.028 0.000 0.750 155 E HN 0.228 nan 8.360 nan 0.000 0.452 156 R N 0.809 121.172 120.500 -0.229 0.000 2.075 156 R HA -0.032 4.312 4.340 0.007 0.000 0.232 156 R C 2.301 178.531 176.300 -0.117 0.000 1.126 156 R CA 0.868 56.827 56.100 -0.236 0.000 0.963 156 R CB -0.732 29.400 30.300 -0.280 0.000 0.858 156 R HN 0.193 nan 8.270 nan 0.000 0.435 157 L N 0.050 121.254 121.223 -0.032 0.000 2.083 157 L HA -0.169 4.175 4.340 0.007 0.000 0.209 157 L C 1.964 178.860 176.870 0.043 0.000 1.083 157 L CA 1.490 56.333 54.840 0.005 0.000 0.752 157 L CB -0.487 41.467 42.059 -0.175 0.000 0.899 157 L HN 0.269 nan 8.230 nan 0.000 0.433 158 N N 0.216 118.918 118.700 0.003 0.000 2.149 158 N HA -0.222 4.522 4.740 0.007 0.000 0.188 158 N C 1.592 177.100 175.510 -0.002 0.000 1.019 158 N CA 1.897 54.956 53.050 0.015 0.000 0.857 158 N CB -0.049 38.441 38.487 0.006 0.000 0.997 158 N HN 0.452 nan 8.380 nan 0.000 0.426 159 D N -0.645 119.726 120.400 -0.049 0.000 2.216 159 D HA 0.071 4.715 4.640 0.007 0.000 0.208 159 D C 2.016 178.240 176.300 -0.126 0.000 0.960 159 D CA 0.465 54.416 54.000 -0.081 0.000 0.861 159 D CB -0.396 40.341 40.800 -0.105 0.000 0.985 159 D HN 0.242 nan 8.370 nan 0.000 0.493 160 R N -1.631 118.763 120.500 -0.177 0.000 2.100 160 R HA 0.072 4.416 4.340 0.007 0.000 0.220 160 R C -0.102 175.928 176.300 -0.450 0.000 1.091 160 R CA 0.619 56.508 56.100 -0.351 0.000 0.986 160 R CB 0.095 30.108 30.300 -0.477 0.000 0.888 160 R HN 0.482 nan 8.270 nan 0.000 0.444 161 Y N 0.310 120.621 120.300 0.018 0.000 2.495 161 Y HA 0.308 4.862 4.550 0.007 0.000 0.362 161 Y C -1.793 174.156 175.900 0.080 0.000 0.956 161 Y CA -2.109 56.052 58.100 0.101 0.000 1.127 161 Y CB 1.541 40.166 38.460 0.276 0.000 1.173 161 Y HN 0.134 nan 8.280 nan 0.000 0.639 162 P HA -0.155 nan 4.420 nan 0.000 0.223 162 P C 0.490 177.845 177.300 0.091 0.000 1.144 162 P CA 1.390 64.537 63.100 0.080 0.000 0.783 162 P CB 0.415 32.132 31.700 0.029 0.000 0.771 163 K N -1.109 119.360 120.400 0.114 0.000 2.358 163 K HA 0.120 4.444 4.320 0.007 0.000 0.197 163 K C 0.456 177.111 176.600 0.092 0.000 1.025 163 K CA -0.092 56.246 56.287 0.086 0.000 1.104 163 K CB 0.429 32.970 32.500 0.069 0.000 0.855 163 K HN 0.012 nan 8.250 nan 0.000 0.531 164 K N 1.450 121.937 120.400 0.145 0.000 2.130 164 K HA 0.309 4.633 4.320 0.007 0.000 0.268 164 K C 0.070 176.735 176.600 0.107 0.000 0.983 164 K CA -0.441 55.916 56.287 0.115 0.000 0.893 164 K CB 1.365 33.976 32.500 0.186 0.000 1.066 164 K HN 0.007 nan 8.250 nan 0.000 0.450 165 L N 1.669 122.917 121.223 0.042 0.000 2.397 165 L HA 0.260 4.604 4.340 0.007 0.000 0.271 165 L C -0.095 176.824 176.870 0.081 0.000 1.148 165 L CA -0.795 54.064 54.840 0.033 0.000 0.825 165 L CB 0.869 42.925 42.059 -0.006 0.000 1.117 165 L HN 0.116 nan 8.230 nan 0.000 0.456 166 V N 3.077 123.021 119.914 0.051 0.000 2.407 166 V HA 0.317 4.441 4.120 0.007 0.000 0.291 166 V C -0.249 175.831 176.094 -0.022 0.000 1.018 166 V CA -0.546 61.790 62.300 0.061 0.000 0.842 166 V CB 1.508 33.354 31.823 0.038 0.000 0.996 166 V HN 0.764 nan 8.190 nan 0.000 0.426 167 Q N 3.078 122.878 119.800 -0.001 0.000 2.309 167 Q HA 0.729 5.073 4.340 0.007 0.000 0.264 167 Q C -0.360 175.613 176.000 -0.045 0.000 1.008 167 Q CA -0.483 55.283 55.803 -0.063 0.000 0.853 167 Q CB 2.186 30.891 28.738 -0.056 0.000 1.314 167 Q HN 0.902 nan 8.270 nan 0.000 0.448 168 T N 0.038 114.527 114.554 -0.108 0.000 2.908 168 T HA 0.512 4.866 4.350 0.007 0.000 0.290 168 T C -1.160 173.448 174.700 -0.153 0.000 1.034 168 T CA -0.505 61.589 62.100 -0.010 0.000 1.010 168 T CB 0.803 69.727 68.868 0.093 0.000 1.068 168 T HN 0.475 nan 8.240 nan 0.000 0.481 169 Y N 0.974 121.347 120.300 0.122 0.000 2.464 169 Y HA 0.539 5.094 4.550 0.007 0.000 0.326 169 Y C 0.237 176.255 175.900 0.197 0.000 0.969 169 Y CA -0.702 57.463 58.100 0.108 0.000 1.270 169 Y CB 1.577 40.031 38.460 -0.010 0.000 1.103 169 Y HN 0.701 nan 8.280 nan 0.000 0.491 170 S N 2.746 118.630 115.700 0.306 0.000 2.456 170 S HA 0.494 4.968 4.470 0.007 0.000 0.316 170 S C -0.470 174.280 174.600 0.250 0.000 1.089 170 S CA -0.773 57.546 58.200 0.197 0.000 1.101 170 S CB 1.133 64.531 63.200 0.330 0.000 0.995 170 S HN 0.294 nan 8.310 nan 0.000 0.468 171 V N 4.725 124.679 119.914 0.066 0.000 2.406 171 V HA 0.377 4.502 4.120 0.007 0.000 0.272 171 V C -0.625 175.554 176.094 0.143 0.000 1.043 171 V CA -0.404 61.987 62.300 0.151 0.000 0.915 171 V CB -0.073 31.781 31.823 0.052 0.000 0.988 171 V HN 0.688 nan 8.190 nan 0.000 0.466 172 F N 7.258 127.228 119.950 0.033 0.000 2.394 172 F HA 0.489 5.021 4.527 0.007 0.000 0.340 172 F C -1.592 174.234 175.800 0.043 0.000 1.105 172 F CA -2.707 55.319 58.000 0.042 0.000 1.124 172 F CB 1.049 40.081 39.000 0.053 0.000 1.145 172 F HN 0.320 nan 8.300 nan 0.000 0.505 173 P HA 0.016 nan 4.420 nan 0.000 0.272 173 P C -0.347 177.025 177.300 0.120 0.000 1.230 173 P CA -0.304 62.865 63.100 0.114 0.000 0.788 173 P CB 0.772 32.513 31.700 0.068 0.000 0.949 174 N N 0.718 119.482 118.700 0.106 0.000 2.354 174 N HA -0.020 4.724 4.740 0.007 0.000 0.246 174 N C 1.207 176.749 175.510 0.054 0.000 1.285 174 N CA -0.060 53.035 53.050 0.075 0.000 0.925 174 N CB 0.206 38.734 38.487 0.068 0.000 1.174 174 N HN 0.374 nan 8.380 nan 0.000 0.478 175 Q N 0.736 120.557 119.800 0.034 0.000 2.079 175 Q HA -0.098 4.246 4.340 0.007 0.000 0.200 175 Q C 1.460 177.470 176.000 0.017 0.000 0.974 175 Q CA 2.564 58.380 55.803 0.022 0.000 0.840 175 Q CB -0.748 27.997 28.738 0.012 0.000 0.898 175 Q HN 0.745 nan 8.270 nan 0.000 0.430 176 D N -0.063 120.346 120.400 0.015 0.000 2.144 176 D HA -0.186 4.459 4.640 0.007 0.000 0.199 176 D C 1.706 178.018 176.300 0.020 0.000 0.984 176 D CA 1.429 55.435 54.000 0.009 0.000 0.834 176 D CB -0.456 40.343 40.800 -0.003 0.000 0.955 176 D HN 0.618 nan 8.370 nan 0.000 0.465 177 E N -0.867 119.358 120.200 0.041 0.000 2.106 177 E HA -0.011 4.343 4.350 0.007 0.000 0.192 177 E C 2.339 178.962 176.600 0.039 0.000 0.984 177 E CA 0.832 57.268 56.400 0.060 0.000 0.806 177 E CB -0.153 29.608 29.700 0.102 0.000 0.750 177 E HN 0.530 nan 8.360 nan 0.000 0.458 178 M N 0.242 119.861 119.600 0.032 0.000 2.086 178 M HA -0.162 4.323 4.480 0.007 0.000 0.261 178 M C 2.309 178.608 176.300 -0.002 0.000 1.067 178 M CA 1.298 56.608 55.300 0.017 0.000 1.116 178 M CB -0.036 32.576 32.600 0.020 0.000 1.348 178 M HN -0.032 nan 8.290 nan 0.000 0.407 179 S N -0.084 115.615 115.700 -0.002 0.000 2.423 179 S HA -0.137 4.338 4.470 0.007 0.000 0.231 179 S C 1.417 176.003 174.600 -0.025 0.000 1.014 179 S CA 1.190 59.382 58.200 -0.013 0.000 0.965 179 S CB -0.320 62.877 63.200 -0.006 0.000 0.785 179 S HN 0.421 nan 8.310 nan 0.000 0.495 180 D N 1.098 121.489 120.400 -0.014 0.000 2.123 180 D HA -0.021 4.623 4.640 0.007 0.000 0.200 180 D C 0.158 176.437 176.300 -0.035 0.000 0.976 180 D CA 0.657 54.647 54.000 -0.017 0.000 0.831 180 D CB 0.198 41.001 40.800 0.005 0.000 0.974 180 D HN 0.107 nan 8.370 nan 0.000 0.469 181 V N 2.310 122.207 119.914 -0.028 0.000 2.293 181 V HA 0.098 4.223 4.120 0.007 0.000 0.275 181 V C 1.563 177.617 176.094 -0.067 0.000 1.021 181 V CA -0.365 61.912 62.300 -0.037 0.000 0.815 181 V CB 1.298 33.126 31.823 0.007 0.000 1.025 181 V HN 0.115 nan 8.190 nan 0.000 0.448 182 V N 3.537 123.350 119.914 -0.169 0.000 2.759 182 V HA -0.092 4.032 4.120 0.007 0.000 0.256 182 V C 1.796 177.808 176.094 -0.136 0.000 1.080 182 V CA 1.942 64.084 62.300 -0.264 0.000 1.101 182 V CB -0.454 30.947 31.823 -0.704 0.000 0.698 182 V HN 0.718 nan 8.190 nan 0.000 0.477 183 V N -0.187 119.726 119.914 -0.003 0.000 3.623 183 V HA 0.022 4.146 4.120 0.007 0.000 0.271 183 V C 2.407 178.645 176.094 0.239 0.000 1.248 183 V CA 1.061 63.524 62.300 0.271 0.000 1.156 183 V CB -0.732 31.387 31.823 0.494 0.000 0.870 183 V HN 0.677 nan 8.190 nan 0.000 0.453 184 Q N 2.010 121.871 119.800 0.101 0.000 2.135 184 Q HA -0.055 4.289 4.340 0.007 0.000 0.204 184 Q C -0.170 175.861 176.000 0.052 0.000 0.981 184 Q CA 2.536 58.393 55.803 0.090 0.000 0.856 184 Q CB -2.449 26.318 28.738 0.048 0.000 0.902 184 Q HN 0.491 nan 8.270 nan 0.000 0.425 185 P HA -0.137 nan 4.420 nan 0.000 0.218 185 P C 0.548 177.823 177.300 -0.043 0.000 1.149 185 P CA 1.242 64.296 63.100 -0.077 0.000 0.817 185 P CB -0.182 31.410 31.700 -0.180 0.000 0.785 186 Y N -0.274 120.054 120.300 0.047 0.000 2.133 186 Y HA -0.178 4.376 4.550 0.007 0.000 0.287 186 Y C 2.325 178.184 175.900 -0.067 0.000 1.134 186 Y CA 0.732 58.791 58.100 -0.068 0.000 1.133 186 Y CB -0.914 37.335 38.460 -0.351 0.000 0.987 186 Y HN -0.063 nan 8.280 nan 0.000 0.502 187 N N -0.130 118.744 118.700 0.289 0.000 2.069 187 N HA -0.169 4.575 4.740 0.007 0.000 0.191 187 N C 1.911 177.492 175.510 0.117 0.000 1.031 187 N CA 1.616 54.842 53.050 0.292 0.000 0.852 187 N CB -0.754 37.956 38.487 0.372 0.000 1.018 187 N HN 0.190 nan 8.380 nan 0.000 0.423 188 S N 1.280 117.009 115.700 0.047 0.000 2.353 188 S HA -0.095 4.379 4.470 0.007 0.000 0.222 188 S C 2.018 176.566 174.600 -0.086 0.000 1.035 188 S CA 0.724 58.894 58.200 -0.050 0.000 1.025 188 S CB -0.477 62.680 63.200 -0.071 0.000 0.902 188 S HN 0.236 nan 8.310 nan 0.000 0.440 189 L N 1.551 122.708 121.223 -0.110 0.000 2.046 189 L HA -0.047 4.298 4.340 0.007 0.000 0.208 189 L C 2.049 178.775 176.870 -0.239 0.000 1.077 189 L CA 1.481 56.200 54.840 -0.201 0.000 0.747 189 L CB -0.406 41.437 42.059 -0.360 0.000 0.896 189 L HN 0.275 nan 8.230 nan 0.000 0.432 190 L N -1.313 119.708 121.223 -0.336 0.000 2.046 190 L HA -0.218 4.126 4.340 0.007 0.000 0.208 190 L C 2.358 179.091 176.870 -0.228 0.000 1.077 190 L CA 1.786 56.285 54.840 -0.568 0.000 0.747 190 L CB -0.986 40.207 42.059 -1.443 0.000 0.896 190 L HN 0.292 nan 8.230 nan 0.000 0.432 191 T N 0.020 114.572 114.554 -0.004 0.000 2.737 191 T HA -0.153 4.201 4.350 0.007 0.000 0.265 191 T C 1.974 176.773 174.700 0.165 0.000 1.038 191 T CA 1.016 63.271 62.100 0.259 0.000 1.144 191 T CB -0.278 68.772 68.868 0.303 0.000 0.866 191 T HN 0.178 nan 8.240 nan 0.000 0.434 192 L N 0.936 122.186 121.223 0.043 0.000 2.129 192 L HA -0.169 4.176 4.340 0.007 0.000 0.212 192 L C 2.785 179.683 176.870 0.047 0.000 1.087 192 L CA 1.302 56.156 54.840 0.024 0.000 0.757 192 L CB -0.413 41.578 42.059 -0.114 0.000 0.896 192 L HN 0.242 nan 8.230 nan 0.000 0.434 193 K N 0.244 120.656 120.400 0.019 0.000 2.026 193 K HA -0.190 4.135 4.320 0.007 0.000 0.208 193 K C 2.185 178.858 176.600 0.121 0.000 1.048 193 K CA 1.234 57.544 56.287 0.038 0.000 0.929 193 K CB 0.075 32.569 32.500 -0.009 0.000 0.713 193 K HN 0.290 nan 8.250 nan 0.000 0.439 194 R N 0.572 121.177 120.500 0.175 0.000 2.153 194 R HA -0.026 4.319 4.340 0.007 0.000 0.218 194 R C 2.434 178.848 176.300 0.190 0.000 1.072 194 R CA 0.601 56.818 56.100 0.194 0.000 0.990 194 R CB -0.646 29.802 30.300 0.247 0.000 0.889 194 R HN 0.271 nan 8.270 nan 0.000 0.452 195 L N 0.841 122.208 121.223 0.241 0.000 2.141 195 L HA -0.087 4.258 4.340 0.007 0.000 0.209 195 L C 2.142 179.236 176.870 0.374 0.000 1.094 195 L CA 1.317 56.327 54.840 0.283 0.000 0.763 195 L CB -0.606 41.707 42.059 0.423 0.000 0.908 195 L HN 0.140 nan 8.230 nan 0.000 0.437 196 T N -1.066 113.725 114.554 0.396 0.000 2.812 196 T HA -0.159 4.195 4.350 0.007 0.000 0.264 196 T C 1.842 176.727 174.700 0.307 0.000 1.042 196 T CA 1.229 63.562 62.100 0.388 0.000 1.140 196 T CB -0.022 68.967 68.868 0.202 0.000 0.870 196 T HN 0.398 nan 8.240 nan 0.000 0.445 197 Q N 0.289 120.207 119.800 0.196 0.000 2.373 197 Q HA 0.188 4.532 4.340 0.007 0.000 0.210 197 Q C 0.756 176.812 176.000 0.092 0.000 0.913 197 Q CA 0.539 56.424 55.803 0.137 0.000 0.911 197 Q CB 0.262 29.061 28.738 0.102 0.000 1.040 197 Q HN 0.512 nan 8.270 nan 0.000 0.521 198 N N -0.225 118.522 118.700 0.078 0.000 2.291 198 N HA 0.319 5.064 4.740 0.007 0.000 0.244 198 N C -0.990 174.506 175.510 -0.023 0.000 1.216 198 N CA -0.201 52.868 53.050 0.032 0.000 0.879 198 N CB 1.683 40.201 38.487 0.052 0.000 1.167 198 N HN 0.004 nan 8.380 nan 0.000 0.515 199 A N -0.219 122.540 122.820 -0.101 0.000 2.435 199 A HA 0.417 4.741 4.320 0.007 0.000 0.304 199 A C -0.310 176.973 177.584 -0.502 0.000 1.064 199 A CA -0.677 51.227 52.037 -0.221 0.000 0.727 199 A CB 1.424 20.313 19.000 -0.186 0.000 1.284 199 A HN 0.036 nan 8.150 nan 0.000 0.415 200 D N -0.285 119.888 120.400 -0.379 0.000 2.301 200 D HA 0.102 4.747 4.640 0.007 0.000 0.206 200 D C 0.038 176.085 176.300 -0.422 0.000 0.979 200 D CA 1.085 54.856 54.000 -0.382 0.000 0.874 200 D CB 0.631 41.338 40.800 -0.155 0.000 0.968 200 D HN 0.452 nan 8.370 nan 0.000 0.510 201 C N 1.325 120.421 119.300 -0.341 0.000 2.701 201 C HA 0.572 5.036 4.460 0.007 0.000 0.336 201 C C -1.924 172.937 174.990 -0.215 0.000 1.123 201 C CA -0.874 58.018 59.018 -0.211 0.000 1.326 201 C CB 0.741 28.414 27.740 -0.113 0.000 1.833 201 C HN 0.155 nan 8.230 nan 0.000 0.473 202 L N 7.059 128.175 121.223 -0.179 0.000 2.376 202 L HA 0.743 5.087 4.340 0.007 0.000 0.275 202 L C -0.917 175.923 176.870 -0.050 0.000 0.987 202 L CA -0.182 54.582 54.840 -0.127 0.000 0.828 202 L CB 1.719 43.693 42.059 -0.141 0.000 1.249 202 L HN 0.514 nan 8.230 nan 0.000 0.409 203 V N 6.216 126.032 119.914 -0.163 0.000 2.368 203 V HA 0.284 4.408 4.120 0.007 0.000 0.266 203 V C 0.243 176.375 176.094 0.064 0.000 1.045 203 V CA -0.603 61.627 62.300 -0.116 0.000 0.899 203 V CB 1.183 32.781 31.823 -0.374 0.000 1.006 203 V HN 0.559 nan 8.190 nan 0.000 0.470 204 V N 7.553 127.535 119.914 0.113 0.000 2.470 204 V HA 0.204 4.328 4.120 0.007 0.000 0.276 204 V C 0.162 176.304 176.094 0.080 0.000 1.040 204 V CA -0.004 62.355 62.300 0.099 0.000 1.008 204 V CB 0.812 32.562 31.823 -0.121 0.000 0.990 204 V HN 0.609 nan 8.190 nan 0.000 0.477 205 L N 4.960 126.286 121.223 0.173 0.000 2.280 205 L HA 0.496 4.841 4.340 0.007 0.000 0.287 205 L C -0.304 176.658 176.870 0.153 0.000 1.023 205 L CA -0.332 54.595 54.840 0.145 0.000 0.819 205 L CB 1.427 43.586 42.059 0.168 0.000 1.212 205 L HN 0.533 nan 8.230 nan 0.000 0.420 206 D N 2.317 122.760 120.400 0.072 0.000 2.427 206 D HA 0.153 4.797 4.640 0.007 0.000 0.226 206 D C 0.804 177.152 176.300 0.080 0.000 1.076 206 D CA -0.313 53.728 54.000 0.069 0.000 0.849 206 D CB 0.981 41.753 40.800 -0.046 0.000 1.052 206 D HN 0.268 nan 8.370 nan 0.000 0.515 207 N N 1.754 120.528 118.700 0.123 0.000 2.205 207 N HA -0.138 4.606 4.740 0.007 0.000 0.186 207 N C 1.323 176.877 175.510 0.072 0.000 1.015 207 N CA 1.096 54.214 53.050 0.114 0.000 0.862 207 N CB -0.015 38.565 38.487 0.155 0.000 0.986 207 N HN 0.460 nan 8.380 nan 0.000 0.429 208 T N 0.700 115.289 114.554 0.058 0.000 2.622 208 T HA -0.143 4.211 4.350 0.007 0.000 0.266 208 T C 1.933 176.637 174.700 0.007 0.000 1.047 208 T CA 1.766 63.881 62.100 0.026 0.000 1.159 208 T CB -0.478 68.398 68.868 0.013 0.000 0.863 208 T HN 0.366 nan 8.240 nan 0.000 0.422 209 A N 0.989 123.807 122.820 -0.003 0.000 1.898 209 A HA 0.086 4.410 4.320 0.007 0.000 0.216 209 A C 2.355 179.937 177.584 -0.004 0.000 1.181 209 A CA 1.035 53.062 52.037 -0.016 0.000 0.620 209 A CB -0.807 18.172 19.000 -0.034 0.000 0.819 209 A HN 0.475 nan 8.150 nan 0.000 0.442 210 L N -0.357 120.874 121.223 0.014 0.000 2.046 210 L HA -0.208 4.137 4.340 0.007 0.000 0.208 210 L C 2.562 179.440 176.870 0.014 0.000 1.077 210 L CA 1.481 56.333 54.840 0.020 0.000 0.747 210 L CB -0.679 41.407 42.059 0.044 0.000 0.896 210 L HN 0.524 nan 8.230 nan 0.000 0.432 211 N N 0.152 118.861 118.700 0.016 0.000 2.106 211 N HA -0.212 4.532 4.740 0.007 0.000 0.188 211 N C 2.089 177.592 175.510 -0.012 0.000 1.029 211 N CA 1.002 54.052 53.050 0.001 0.000 0.848 211 N CB 0.038 38.526 38.487 0.002 0.000 1.007 211 N HN 0.243 nan 8.380 nan 0.000 0.423 212 R N 1.086 121.578 120.500 -0.014 0.000 2.103 212 R HA -0.114 4.230 4.340 0.007 0.000 0.242 212 R C 2.230 178.510 176.300 -0.034 0.000 1.142 212 R CA 1.069 57.155 56.100 -0.023 0.000 0.960 212 R CB -0.323 29.963 30.300 -0.023 0.000 0.858 212 R HN 0.266 nan 8.270 nan 0.000 0.439 213 I N 0.476 121.029 120.570 -0.029 0.000 2.202 213 I HA -0.231 3.943 4.170 0.007 0.000 0.242 213 I C 2.574 178.661 176.117 -0.051 0.000 1.091 213 I CA 1.311 62.589 61.300 -0.036 0.000 1.368 213 I CB -0.349 37.641 38.000 -0.016 0.000 1.058 213 I HN 0.228 nan 8.210 nan 0.000 0.410 214 A N 0.040 122.840 122.820 -0.034 0.000 1.972 214 A HA -0.182 4.142 4.320 0.007 0.000 0.219 214 A C 2.342 179.897 177.584 -0.047 0.000 1.169 214 A CA 2.408 54.426 52.037 -0.032 0.000 0.635 214 A CB -0.893 18.099 19.000 -0.013 0.000 0.810 214 A HN 0.411 nan 8.150 nan 0.000 0.446 215 T N -0.186 114.339 114.554 -0.048 0.000 2.781 215 T HA -0.041 4.313 4.350 0.007 0.000 0.252 215 T C 1.455 176.102 174.700 -0.089 0.000 1.039 215 T CA 1.293 63.367 62.100 -0.043 0.000 1.147 215 T CB -0.386 68.469 68.868 -0.023 0.000 0.865 215 T HN 0.443 nan 8.240 nan 0.000 0.423 216 D N 0.798 121.137 120.400 -0.100 0.000 2.144 216 D HA 0.003 4.647 4.640 0.007 0.000 0.200 216 D C 2.385 178.504 176.300 -0.302 0.000 0.978 216 D CA 0.846 54.768 54.000 -0.130 0.000 0.833 216 D CB 0.025 40.781 40.800 -0.074 0.000 0.961 216 D HN 0.144 nan 8.370 nan 0.000 0.470 217 R N -0.325 120.002 120.500 -0.288 0.000 2.142 217 R HA 0.267 4.612 4.340 0.007 0.000 0.204 217 R C 2.167 178.226 176.300 -0.402 0.000 1.059 217 R CA 0.181 56.091 56.100 -0.316 0.000 1.055 217 R CB -0.342 29.883 30.300 -0.126 0.000 0.976 217 R HN 0.233 nan 8.270 nan 0.000 0.483 218 L N 0.651 121.727 121.223 -0.244 0.000 2.558 218 L HA 0.135 4.479 4.340 0.007 0.000 0.225 218 L C 0.042 176.894 176.870 -0.031 0.000 1.128 218 L CA 0.222 55.000 54.840 -0.102 0.000 0.868 218 L CB -0.425 41.617 42.059 -0.028 0.000 1.006 218 L HN 0.334 nan 8.230 nan 0.000 0.454 219 H N -1.186 117.890 119.070 0.009 0.000 3.211 219 H HA -0.125 4.435 4.556 0.007 0.000 0.240 219 H C 0.424 175.754 175.328 0.003 0.000 1.148 219 H CA 0.642 56.693 56.048 0.005 0.000 1.160 219 H CB -1.940 27.826 29.762 0.006 0.000 1.232 219 H HN 0.320 nan 8.280 nan 0.000 0.321 220 I N 2.078 122.685 120.570 0.061 0.000 2.347 220 I HA 0.229 4.403 4.170 0.007 0.000 0.294 220 I C 1.340 177.470 176.117 0.022 0.000 1.090 220 I CA 0.494 61.818 61.300 0.039 0.000 1.314 220 I CB 0.766 38.778 38.000 0.020 0.000 1.423 220 I HN 0.258 nan 8.210 nan 0.000 0.503 221 Q N 4.895 124.710 119.800 0.025 0.000 2.304 221 Q HA 0.174 4.518 4.340 0.007 0.000 0.260 221 Q C 0.556 176.553 176.000 -0.005 0.000 0.965 221 Q CA -0.505 55.305 55.803 0.011 0.000 0.898 221 Q CB 0.337 29.084 28.738 0.015 0.000 1.196 221 Q HN 0.758 nan 8.270 nan 0.000 0.402 222 N N 1.059 119.748 118.700 -0.018 0.000 2.641 222 N HA -0.100 4.644 4.740 0.007 0.000 0.267 222 N C -2.781 172.700 175.510 -0.049 0.000 1.087 222 N CA 0.666 53.694 53.050 -0.037 0.000 0.731 222 N CB -0.585 37.881 38.487 -0.034 0.000 0.886 222 N HN 0.659 nan 8.380 nan 0.000 0.547 223 P HA 0.181 nan 4.420 nan 0.000 0.276 223 P C -0.133 177.101 177.300 -0.109 0.000 1.235 223 P CA -0.396 62.672 63.100 -0.054 0.000 0.772 223 P CB 0.974 32.652 31.700 -0.036 0.000 0.871 224 S N 2.105 117.751 115.700 -0.089 0.000 2.655 224 S HA 0.284 4.758 4.470 0.007 0.000 0.265 224 S C 0.990 175.542 174.600 -0.081 0.000 1.240 224 S CA -0.387 57.730 58.200 -0.138 0.000 0.986 224 S CB 0.006 63.178 63.200 -0.047 0.000 0.985 224 S HN 0.302 nan 8.310 nan 0.000 0.562 225 F N 0.302 120.265 119.950 0.021 0.000 2.171 225 F HA -0.092 4.439 4.527 0.007 0.000 0.300 225 F C 3.179 178.998 175.800 0.032 0.000 1.090 225 F CA 1.248 59.263 58.000 0.025 0.000 1.293 225 F CB -0.455 38.560 39.000 0.024 0.000 1.013 225 F HN 0.704 nan 8.300 nan 0.000 0.486 226 S N 0.008 115.838 115.700 0.216 0.000 2.365 226 S HA -0.273 4.201 4.470 0.007 0.000 0.225 226 S C 1.933 176.599 174.600 0.110 0.000 1.039 226 S CA 1.793 60.081 58.200 0.147 0.000 1.033 226 S CB -0.279 62.989 63.200 0.115 0.000 0.887 226 S HN 0.456 nan 8.310 nan 0.000 0.447 227 Q N -0.154 119.696 119.800 0.082 0.000 2.079 227 Q HA -0.008 4.336 4.340 0.007 0.000 0.200 227 Q C 2.184 178.218 176.000 0.057 0.000 0.974 227 Q CA 1.257 57.093 55.803 0.056 0.000 0.840 227 Q CB -0.188 28.570 28.738 0.032 0.000 0.898 227 Q HN 0.474 nan 8.270 nan 0.000 0.430 228 I N 1.565 122.183 120.570 0.081 0.000 2.226 228 I HA -0.232 3.942 4.170 0.007 0.000 0.245 228 I C 1.506 177.673 176.117 0.084 0.000 1.100 228 I CA 1.232 62.586 61.300 0.090 0.000 1.374 228 I CB -1.142 36.949 38.000 0.152 0.000 1.057 228 I HN 0.236 nan 8.210 nan 0.000 0.413 229 N N 0.729 119.494 118.700 0.108 0.000 2.520 229 N HA -0.147 4.597 4.740 0.007 0.000 0.185 229 N C 1.724 177.260 175.510 0.043 0.000 1.068 229 N CA 0.564 53.662 53.050 0.080 0.000 0.911 229 N CB -0.165 38.386 38.487 0.107 0.000 0.961 229 N HN 0.385 nan 8.380 nan 0.000 0.446 230 Q N 0.655 120.477 119.800 0.036 0.000 2.046 230 Q HA 0.050 4.394 4.340 0.007 0.000 0.200 230 Q C 2.255 178.231 176.000 -0.041 0.000 0.975 230 Q CA 0.769 56.575 55.803 0.005 0.000 0.836 230 Q CB -0.534 28.211 28.738 0.012 0.000 0.896 230 Q HN 0.414 nan 8.270 nan 0.000 0.428 231 L N -0.210 120.988 121.223 -0.043 0.000 2.131 231 L HA -0.148 4.196 4.340 0.007 0.000 0.210 231 L C 2.364 179.177 176.870 -0.095 0.000 1.092 231 L CA 0.609 55.394 54.840 -0.093 0.000 0.759 231 L CB -0.503 41.522 42.059 -0.056 0.000 0.903 231 L HN 0.021 nan 8.230 nan 0.000 0.435 232 V N -0.250 119.639 119.914 -0.042 0.000 2.307 232 V HA -0.251 3.873 4.120 0.007 0.000 0.245 232 V C 2.682 178.728 176.094 -0.080 0.000 1.045 232 V CA 1.990 64.266 62.300 -0.040 0.000 1.024 232 V CB -0.489 31.331 31.823 -0.004 0.000 0.651 232 V HN 0.637 nan 8.190 nan 0.000 0.449 233 S N -0.564 115.101 115.700 -0.058 0.000 2.399 233 S HA -0.222 4.252 4.470 0.007 0.000 0.231 233 S C 1.906 176.467 174.600 -0.065 0.000 1.022 233 S CA 1.894 60.069 58.200 -0.041 0.000 0.983 233 S CB -0.818 62.372 63.200 -0.017 0.000 0.803 233 S HN 0.573 nan 8.310 nan 0.000 0.480 234 T N 2.786 117.268 114.554 -0.120 0.000 2.746 234 T HA 0.085 4.439 4.350 0.007 0.000 0.267 234 T C 1.714 176.307 174.700 -0.179 0.000 1.039 234 T CA 1.576 63.560 62.100 -0.194 0.000 1.142 234 T CB -0.483 68.162 68.868 -0.372 0.000 0.866 234 T HN 0.418 nan 8.240 nan 0.000 0.444 235 I N 0.692 121.169 120.570 -0.155 0.000 2.163 235 I HA -0.169 4.005 4.170 0.007 0.000 0.240 235 I C 2.570 178.676 176.117 -0.018 0.000 1.081 235 I CA 1.387 62.655 61.300 -0.053 0.000 1.353 235 I CB -0.362 37.637 38.000 -0.003 0.000 1.054 235 I HN 0.219 nan 8.210 nan 0.000 0.407 236 M N -0.338 119.178 119.600 -0.140 0.000 2.117 236 M HA -0.212 4.273 4.480 0.007 0.000 0.262 236 M C 2.591 178.827 176.300 -0.106 0.000 1.065 236 M CA 1.836 56.912 55.300 -0.374 0.000 1.114 236 M CB -0.507 31.582 32.600 -0.852 0.000 1.361 236 M HN 0.258 nan 8.290 nan 0.000 0.408 237 S N 0.420 116.137 115.700 0.027 0.000 2.348 237 S HA -0.111 4.363 4.470 0.007 0.000 0.221 237 S C 2.029 176.655 174.600 0.044 0.000 1.033 237 S CA 1.458 59.691 58.200 0.054 0.000 1.010 237 S CB -0.208 62.986 63.200 -0.010 0.000 0.891 237 S HN 0.480 nan 8.310 nan 0.000 0.442 238 A N 1.156 124.001 122.820 0.042 0.000 1.933 238 A HA -0.050 4.275 4.320 0.007 0.000 0.218 238 A C 2.390 180.021 177.584 0.077 0.000 1.175 238 A CA 2.162 54.243 52.037 0.074 0.000 0.628 238 A CB -1.078 17.998 19.000 0.126 0.000 0.814 238 A HN 0.846 nan 8.150 nan 0.000 0.444 239 S N -0.694 115.062 115.700 0.094 0.000 2.522 239 S HA -0.057 4.417 4.470 0.007 0.000 0.227 239 S C 1.374 176.053 174.600 0.133 0.000 0.986 239 S CA 1.386 59.660 58.200 0.122 0.000 0.929 239 S CB -0.809 62.506 63.200 0.191 0.000 0.769 239 S HN 0.756 nan 8.310 nan 0.000 0.529 240 T N -2.579 112.050 114.554 0.125 0.000 3.134 240 T HA 0.232 4.586 4.350 0.007 0.000 0.260 240 T C 1.240 176.037 174.700 0.161 0.000 1.027 240 T CA 0.209 62.411 62.100 0.170 0.000 0.913 240 T CB -0.249 68.705 68.868 0.144 0.000 1.046 240 T HN 0.209 nan 8.240 nan 0.000 0.553 241 T N 3.191 117.806 114.554 0.102 0.000 2.684 241 T HA -0.158 4.196 4.350 0.007 0.000 0.267 241 T C 2.311 177.056 174.700 0.076 0.000 1.036 241 T CA 2.348 64.518 62.100 0.117 0.000 1.148 241 T CB -0.860 67.995 68.868 -0.022 0.000 0.863 241 T HN 0.789 nan 8.240 nan 0.000 0.436 242 T N 0.603 115.075 114.554 -0.137 0.000 3.072 242 T HA 0.124 4.478 4.350 0.007 0.000 0.266 242 T C 1.758 176.511 174.700 0.088 0.000 1.127 242 T CA 0.555 62.483 62.100 -0.288 0.000 1.107 242 T CB -0.524 68.152 68.868 -0.320 0.000 0.910 242 T HN 0.344 nan 8.240 nan 0.000 0.513 243 L N -0.849 120.475 121.223 0.168 0.000 2.477 243 L HA 0.371 4.715 4.340 0.007 0.000 0.220 243 L C 2.712 179.739 176.870 0.262 0.000 1.106 243 L CA 0.217 55.190 54.840 0.222 0.000 0.851 243 L CB -0.151 42.076 42.059 0.281 0.000 0.994 243 L HN 0.085 nan 8.230 nan 0.000 0.462 244 R N -1.286 119.380 120.500 0.276 0.000 2.397 244 R HA 0.209 4.553 4.340 0.007 0.000 0.241 244 R C -0.720 175.515 176.300 -0.109 0.000 0.914 244 R CA 0.023 56.233 56.100 0.184 0.000 1.071 244 R CB 0.548 30.984 30.300 0.227 0.000 1.116 244 R HN 0.129 nan 8.270 nan 0.000 0.524 245 Y N 0.672 121.118 120.300 0.244 0.000 2.499 245 Y HA 0.372 4.926 4.550 0.007 0.000 0.347 245 Y C -2.139 173.937 175.900 0.294 0.000 0.987 245 Y CA -3.011 55.249 58.100 0.266 0.000 1.044 245 Y CB 1.561 40.212 38.460 0.318 0.000 1.245 245 Y HN -0.114 nan 8.280 nan 0.000 0.461 246 P HA 0.269 nan 4.420 nan 0.000 0.276 246 P C 0.471 177.838 177.300 0.111 0.000 1.252 246 P CA 0.415 63.635 63.100 0.200 0.000 0.802 246 P CB 1.249 33.023 31.700 0.123 0.000 1.035 247 G N -0.279 108.531 108.800 0.017 0.000 2.175 247 G HA2 -0.237 3.727 3.960 0.007 0.000 0.244 247 G HA3 -0.237 3.727 3.960 0.007 0.000 0.244 247 G C -0.373 174.340 174.900 -0.312 0.000 0.982 247 G CA -0.278 44.722 45.100 -0.167 0.000 0.641 247 G HN 0.493 nan 8.290 nan 0.000 0.527 248 Y N 0.841 121.187 120.300 0.076 0.000 2.921 248 Y HA 0.596 5.150 4.550 0.007 0.000 0.346 248 Y C 1.993 177.929 175.900 0.060 0.000 1.182 248 Y CA -0.478 57.663 58.100 0.068 0.000 1.319 248 Y CB 0.292 38.803 38.460 0.086 0.000 1.403 248 Y HN 0.185 nan 8.280 nan 0.000 0.554 249 M N 0.051 119.721 119.600 0.116 0.000 2.175 249 M HA -0.187 4.297 4.480 0.007 0.000 0.264 249 M C 1.198 177.554 176.300 0.094 0.000 1.063 249 M CA 1.445 56.797 55.300 0.087 0.000 1.119 249 M CB -0.050 32.577 32.600 0.045 0.000 1.377 249 M HN 0.445 nan 8.290 nan 0.000 0.415 250 N N 0.359 119.121 118.700 0.103 0.000 2.461 250 N HA 0.009 4.753 4.740 0.007 0.000 0.188 250 N C 0.037 175.609 175.510 0.105 0.000 1.134 250 N CA 0.603 53.708 53.050 0.091 0.000 0.878 250 N CB -0.017 38.517 38.487 0.079 0.000 0.972 250 N HN 0.372 nan 8.380 nan 0.000 0.456 251 N N 1.535 120.320 118.700 0.141 0.000 2.571 251 N HA 0.021 4.765 4.740 0.007 0.000 0.298 251 N C -0.761 174.821 175.510 0.120 0.000 1.671 251 N CA -0.219 52.906 53.050 0.124 0.000 0.900 251 N CB 0.794 39.354 38.487 0.120 0.000 1.365 251 N HN 0.278 nan 8.380 nan 0.000 0.493 252 D N -0.297 120.168 120.400 0.109 0.000 2.346 252 D HA -0.039 4.605 4.640 0.007 0.000 0.249 252 D C 1.567 177.905 176.300 0.063 0.000 1.308 252 D CA -0.595 53.456 54.000 0.085 0.000 0.987 252 D CB 0.931 41.771 40.800 0.067 0.000 1.114 252 D HN -0.125 nan 8.370 nan 0.000 0.529 253 L N -0.385 120.864 121.223 0.043 0.000 2.017 253 L HA -0.094 4.250 4.340 0.007 0.000 0.208 253 L C 2.159 179.046 176.870 0.028 0.000 1.073 253 L CA 1.501 56.361 54.840 0.033 0.000 0.745 253 L CB -0.687 41.377 42.059 0.007 0.000 0.894 253 L HN 0.561 nan 8.230 nan 0.000 0.432 254 I N -0.614 119.970 120.570 0.023 0.000 2.163 254 I HA -0.261 3.913 4.170 0.007 0.000 0.243 254 I C 2.489 178.629 176.117 0.038 0.000 1.085 254 I CA 1.556 62.872 61.300 0.026 0.000 1.347 254 I CB -1.254 36.759 38.000 0.023 0.000 1.044 254 I HN 0.390 nan 8.210 nan 0.000 0.408 255 G N 0.736 109.564 108.800 0.047 0.000 2.402 255 G HA2 -0.131 3.833 3.960 0.007 0.000 0.216 255 G HA3 -0.131 3.833 3.960 0.007 0.000 0.216 255 G C 1.728 176.664 174.900 0.059 0.000 1.162 255 G CA 0.354 45.487 45.100 0.056 0.000 0.777 255 G HN 0.239 nan 8.290 nan 0.000 0.539 256 L N 0.029 121.287 121.223 0.059 0.000 1.990 256 L HA -0.117 4.228 4.340 0.007 0.000 0.213 256 L C 2.905 179.808 176.870 0.054 0.000 1.072 256 L CA 1.154 56.028 54.840 0.057 0.000 0.755 256 L CB -0.372 41.719 42.059 0.054 0.000 0.889 256 L HN 0.208 nan 8.230 nan 0.000 0.432 257 I N -0.489 120.108 120.570 0.045 0.000 2.226 257 I HA -0.307 3.868 4.170 0.007 0.000 0.245 257 I C 2.786 178.939 176.117 0.059 0.000 1.100 257 I CA 1.175 62.501 61.300 0.043 0.000 1.374 257 I CB -0.444 37.569 38.000 0.022 0.000 1.057 257 I HN 0.239 nan 8.210 nan 0.000 0.413 258 A N -0.041 122.814 122.820 0.057 0.000 1.883 258 A HA -0.232 4.092 4.320 0.007 0.000 0.217 258 A C 2.481 180.110 177.584 0.075 0.000 1.186 258 A CA 2.506 54.582 52.037 0.064 0.000 0.624 258 A CB -0.748 18.286 19.000 0.056 0.000 0.822 258 A HN 0.408 nan 8.150 nan 0.000 0.444 259 S N -0.647 115.096 115.700 0.071 0.000 2.377 259 S HA 0.065 4.539 4.470 0.007 0.000 0.223 259 S C 1.808 176.460 174.600 0.086 0.000 1.030 259 S CA 1.090 59.334 58.200 0.073 0.000 0.970 259 S CB -0.330 62.908 63.200 0.063 0.000 0.830 259 S HN 0.469 nan 8.310 nan 0.000 0.473 260 L N 0.584 121.860 121.223 0.088 0.000 2.156 260 L HA 0.152 4.496 4.340 0.007 0.000 0.208 260 L C 0.235 177.180 176.870 0.126 0.000 1.095 260 L CA 0.982 55.885 54.840 0.105 0.000 0.770 260 L CB -0.099 42.017 42.059 0.094 0.000 0.914 260 L HN 0.227 nan 8.230 nan 0.000 0.439 261 I N 0.378 121.020 120.570 0.120 0.000 2.833 261 I HA 0.146 4.321 4.170 0.007 0.000 0.286 261 I C -1.670 174.532 176.117 0.141 0.000 1.287 261 I CA -0.957 60.428 61.300 0.141 0.000 1.046 261 I CB 1.036 39.119 38.000 0.139 0.000 1.612 261 I HN -0.115 nan 8.210 nan 0.000 0.585 262 P HA -0.024 nan 4.420 nan 0.000 0.237 262 P C 0.362 177.784 177.300 0.204 0.000 1.178 262 P CA 0.776 63.980 63.100 0.174 0.000 0.766 262 P CB -0.171 31.648 31.700 0.198 0.000 0.876 263 T N -2.558 112.122 114.554 0.209 0.000 2.947 263 T HA 0.357 4.711 4.350 0.007 0.000 0.337 263 T C -2.065 172.728 174.700 0.154 0.000 1.139 263 T CA -2.342 59.875 62.100 0.196 0.000 0.992 263 T CB 1.447 70.436 68.868 0.203 0.000 1.043 263 T HN -0.141 nan 8.240 nan 0.000 0.498 264 P HA -0.115 nan 4.420 nan 0.000 0.216 264 P C 1.317 178.758 177.300 0.235 0.000 1.150 264 P CA 1.033 64.227 63.100 0.155 0.000 0.843 264 P CB 0.234 32.001 31.700 0.111 0.000 0.787 265 R N -0.944 119.635 120.500 0.132 0.000 2.161 265 R HA 0.135 4.479 4.340 0.007 0.000 0.213 265 R C 0.923 177.125 176.300 -0.164 0.000 1.055 265 R CA 0.352 56.485 56.100 0.054 0.000 0.996 265 R CB -0.365 29.946 30.300 0.018 0.000 0.901 265 R HN 0.212 nan 8.270 nan 0.000 0.456 266 L N 3.254 124.415 121.223 -0.105 0.000 2.397 266 L HA 0.195 4.539 4.340 0.007 0.000 0.263 266 L C 0.353 177.296 176.870 0.122 0.000 1.136 266 L CA -0.187 54.580 54.840 -0.121 0.000 1.019 266 L CB 0.134 42.018 42.059 -0.291 0.000 1.352 266 L HN 0.310 nan 8.230 nan 0.000 0.420 267 H N 0.002 119.199 119.070 0.213 0.000 2.575 267 H HA 0.274 4.834 4.556 0.007 0.000 0.256 267 H C -0.782 174.482 175.328 -0.107 0.000 1.162 267 H CA -0.630 55.428 56.048 0.016 0.000 0.969 267 H CB -0.066 29.628 29.762 -0.114 0.000 1.796 267 H HN 0.252 nan 8.280 nan 0.000 0.607 268 F N 2.331 122.448 119.950 0.279 0.000 2.385 268 F HA 0.398 4.929 4.527 0.007 0.000 0.360 268 F C 0.035 175.937 175.800 0.170 0.000 1.122 268 F CA -0.678 57.485 58.000 0.271 0.000 1.090 268 F CB 1.459 40.702 39.000 0.405 0.000 1.150 268 F HN 0.043 nan 8.300 nan 0.000 0.472 269 L N 5.049 126.407 121.223 0.225 0.000 2.322 269 L HA 0.620 4.964 4.340 0.007 0.000 0.279 269 L C 0.031 176.949 176.870 0.080 0.000 1.036 269 L CA -0.936 53.986 54.840 0.136 0.000 0.807 269 L CB 1.694 43.806 42.059 0.089 0.000 1.226 269 L HN 0.631 nan 8.230 nan 0.000 0.433 270 M N 0.824 120.452 119.600 0.047 0.000 2.598 270 M HA 0.717 5.201 4.480 0.007 0.000 0.317 270 M C -0.430 175.891 176.300 0.036 0.000 1.201 270 M CA -0.461 54.839 55.300 -0.000 0.000 0.971 270 M CB 1.947 34.502 32.600 -0.076 0.000 1.657 270 M HN 0.554 nan 8.290 nan 0.000 0.470 271 T N -0.989 113.585 114.554 0.032 0.000 2.885 271 T HA 0.872 5.226 4.350 0.007 0.000 0.285 271 T C -0.140 174.595 174.700 0.059 0.000 1.019 271 T CA -0.627 61.511 62.100 0.063 0.000 1.010 271 T CB 1.747 70.666 68.868 0.085 0.000 1.022 271 T HN 0.991 nan 8.240 nan 0.000 0.466 272 G N 0.175 109.025 108.800 0.083 0.000 2.519 272 G HA2 0.639 4.603 3.960 0.007 0.000 0.307 272 G HA3 0.639 4.603 3.960 0.007 0.000 0.307 272 G C -2.256 172.739 174.900 0.157 0.000 1.266 272 G CA -0.906 44.244 45.100 0.083 0.000 0.970 272 G HN 0.795 nan 8.290 nan 0.000 0.481 273 Y N -0.241 120.056 120.300 -0.005 0.000 2.544 273 Y HA 0.700 5.255 4.550 0.007 0.000 0.342 273 Y C -0.577 175.317 175.900 -0.009 0.000 1.062 273 Y CA -0.610 57.488 58.100 -0.004 0.000 1.023 273 Y CB 2.806 41.266 38.460 0.000 0.000 1.308 273 Y HN 0.764 nan 8.280 nan 0.000 0.457 274 T N 6.928 121.080 114.554 -0.671 0.000 3.097 274 T HA 0.466 4.820 4.350 0.007 0.000 0.332 274 T C -3.287 171.068 174.700 -0.576 0.000 1.269 274 T CA -1.575 60.285 62.100 -0.399 0.000 1.076 274 T CB 1.739 70.480 68.868 -0.212 0.000 1.209 274 T HN 0.402 nan 8.240 nan 0.000 0.474 275 P HA 0.398 nan 4.420 nan 0.000 0.290 275 P C 0.288 177.641 177.300 0.088 0.000 1.276 275 P CA -0.503 62.565 63.100 -0.054 0.000 0.808 275 P CB 1.389 33.078 31.700 -0.019 0.000 0.966 276 L N 1.193 122.465 121.223 0.083 0.000 2.269 276 L HA 0.176 4.520 4.340 0.007 0.000 0.200 276 L C 1.899 178.801 176.870 0.052 0.000 1.069 276 L CA 1.088 55.993 54.840 0.109 0.000 0.804 276 L CB -1.037 41.076 42.059 0.089 0.000 0.987 276 L HN 0.416 nan 8.230 nan 0.000 0.468 288 T N 3.341 117.883 114.554 -0.020 0.000 2.794 288 T HA 0.467 4.821 4.350 0.007 0.000 0.296 288 T C 0.431 175.115 174.700 -0.026 0.000 0.949 288 T CA 0.526 62.611 62.100 -0.025 0.000 1.101 288 T CB 1.178 70.026 68.868 -0.032 0.000 0.905 288 T HN 0.696 nan 8.240 nan 0.000 0.516 289 T N -0.472 114.067 114.554 -0.026 0.000 2.923 289 T HA 0.374 4.728 4.350 0.007 0.000 0.281 289 T C 1.491 176.173 174.700 -0.031 0.000 0.995 289 T CA -0.788 61.297 62.100 -0.025 0.000 0.985 289 T CB 1.159 70.016 68.868 -0.019 0.000 1.114 289 T HN 0.205 nan 8.240 nan 0.000 0.548 290 V N 0.780 120.677 119.914 -0.028 0.000 2.490 290 V HA -0.046 4.079 4.120 0.007 0.000 0.250 290 V C 2.281 178.355 176.094 -0.033 0.000 1.061 290 V CA 1.628 63.909 62.300 -0.031 0.000 1.064 290 V CB -1.171 30.639 31.823 -0.023 0.000 0.670 290 V HN 0.803 nan 8.190 nan 0.000 0.461 291 L N -0.180 121.027 121.223 -0.028 0.000 2.046 291 L HA -0.134 4.210 4.340 0.007 0.000 0.208 291 L C 2.399 179.250 176.870 -0.032 0.000 1.077 291 L CA 1.911 56.734 54.840 -0.029 0.000 0.747 291 L CB -0.832 41.213 42.059 -0.023 0.000 0.896 291 L HN 0.307 nan 8.230 nan 0.000 0.432 292 D N -0.209 120.172 120.400 -0.033 0.000 2.097 292 D HA -0.130 4.514 4.640 0.007 0.000 0.197 292 D C 2.427 178.699 176.300 -0.047 0.000 0.984 292 D CA 1.078 55.057 54.000 -0.035 0.000 0.826 292 D CB -0.366 40.415 40.800 -0.032 0.000 0.973 292 D HN 0.071 nan 8.370 nan 0.000 0.460 293 V N 1.137 121.018 119.914 -0.056 0.000 2.287 293 V HA -0.257 3.867 4.120 0.007 0.000 0.248 293 V C 2.525 178.575 176.094 -0.073 0.000 1.053 293 V CA 1.538 63.792 62.300 -0.077 0.000 1.027 293 V CB -0.394 31.378 31.823 -0.086 0.000 0.646 293 V HN 0.198 nan 8.190 nan 0.000 0.447 294 M N -1.173 118.392 119.600 -0.058 0.000 2.319 294 M HA -0.125 4.359 4.480 0.007 0.000 0.265 294 M C 2.373 178.643 176.300 -0.050 0.000 1.068 294 M CA 1.396 56.663 55.300 -0.054 0.000 1.118 294 M CB -0.356 32.216 32.600 -0.048 0.000 1.395 294 M HN 0.198 nan 8.290 nan 0.000 0.435 295 R N 0.472 120.946 120.500 -0.043 0.000 2.075 295 R HA -0.106 4.238 4.340 0.007 0.000 0.232 295 R C 2.127 178.406 176.300 -0.036 0.000 1.126 295 R CA 1.499 57.578 56.100 -0.035 0.000 0.963 295 R CB 0.016 30.299 30.300 -0.029 0.000 0.858 295 R HN 0.266 nan 8.270 nan 0.000 0.435 296 R N 0.181 120.656 120.500 -0.043 0.000 2.096 296 R HA -0.075 4.270 4.340 0.007 0.000 0.235 296 R C 2.304 178.578 176.300 -0.044 0.000 1.127 296 R CA 1.276 57.350 56.100 -0.044 0.000 0.968 296 R CB -0.291 29.976 30.300 -0.056 0.000 0.861 296 R HN 0.248 nan 8.270 nan 0.000 0.440 297 L N 0.406 121.598 121.223 -0.052 0.000 2.265 297 L HA -0.157 4.188 4.340 0.007 0.000 0.215 297 L C 1.881 178.738 176.870 -0.022 0.000 1.117 297 L CA 0.940 55.756 54.840 -0.041 0.000 0.782 297 L CB -0.195 41.834 42.059 -0.050 0.000 0.914 297 L HN 0.222 nan 8.230 nan 0.000 0.441 298 L N -1.165 120.042 121.223 -0.026 0.000 2.446 298 L HA 0.007 4.351 4.340 0.007 0.000 0.219 298 L C 0.871 177.741 176.870 -0.000 0.000 1.116 298 L CA 0.001 54.837 54.840 -0.006 0.000 0.844 298 L CB -0.080 41.964 42.059 -0.025 0.000 0.970 298 L HN 0.242 nan 8.230 nan 0.000 0.457 299 Q N 1.639 121.430 119.800 -0.015 0.000 2.289 299 Q HA 0.020 4.364 4.340 0.007 0.000 0.273 299 Q C -1.332 174.652 176.000 -0.027 0.000 1.029 299 Q CA -1.402 54.390 55.803 -0.019 0.000 0.896 299 Q CB 0.716 29.442 28.738 -0.020 0.000 1.182 299 Q HN -0.015 nan 8.270 nan 0.000 0.385 300 P HA -0.281 nan 4.420 nan 0.000 0.216 300 P C 0.747 178.016 177.300 -0.050 0.000 1.150 300 P CA 1.630 64.694 63.100 -0.060 0.000 0.843 300 P CB 0.114 31.776 31.700 -0.064 0.000 0.787 301 K N -0.788 119.590 120.400 -0.036 0.000 2.280 301 K HA -0.078 4.246 4.320 0.007 0.000 0.202 301 K C 1.468 178.055 176.600 -0.020 0.000 1.047 301 K CA 1.185 57.454 56.287 -0.030 0.000 0.942 301 K CB -0.644 31.841 32.500 -0.025 0.000 0.739 301 K HN 0.064 nan 8.250 nan 0.000 0.457 302 N N 0.943 119.634 118.700 -0.015 0.000 2.299 302 N HA 0.043 4.787 4.740 0.007 0.000 0.187 302 N C -0.449 175.068 175.510 0.012 0.000 1.099 302 N CA 0.129 53.182 53.050 0.005 0.000 0.867 302 N CB 0.693 39.180 38.487 -0.000 0.000 0.974 302 N HN -0.026 nan 8.380 nan 0.000 0.477 303 V N 2.296 122.200 119.914 -0.017 0.000 2.461 303 V HA 0.172 4.296 4.120 0.007 0.000 0.275 303 V C 1.163 177.235 176.094 -0.037 0.000 1.047 303 V CA 0.050 62.332 62.300 -0.030 0.000 0.955 303 V CB 1.204 32.981 31.823 -0.077 0.000 0.988 303 V HN 0.097 nan 8.190 nan 0.000 0.471 304 M N 5.367 124.954 119.600 -0.021 0.000 2.631 304 M HA 0.215 4.699 4.480 0.007 0.000 0.241 304 M C -0.204 176.067 176.300 -0.048 0.000 1.255 304 M CA 0.132 55.421 55.300 -0.018 0.000 0.983 304 M CB 0.158 32.765 32.600 0.013 0.000 1.580 304 M HN 0.603 nan 8.290 nan 0.000 0.464 305 V N -3.693 116.167 119.914 -0.091 0.000 2.789 305 V HA 0.602 4.726 4.120 0.007 0.000 0.311 305 V C -0.404 175.602 176.094 -0.147 0.000 1.073 305 V CA -0.670 61.548 62.300 -0.136 0.000 0.921 305 V CB 2.064 33.762 31.823 -0.207 0.000 1.009 305 V HN 0.044 nan 8.190 nan 0.000 0.426 306 S N 3.446 119.063 115.700 -0.137 0.000 2.404 306 S HA 0.653 5.128 4.470 0.007 0.000 0.309 306 S C 0.368 174.870 174.600 -0.164 0.000 1.076 306 S CA -0.030 58.094 58.200 -0.126 0.000 1.095 306 S CB 0.605 63.755 63.200 -0.082 0.000 0.972 306 S HN 1.237 nan 8.310 nan 0.000 0.484 314 N N -1.497 117.161 118.700 -0.070 0.000 2.036 314 N HA -0.141 4.603 4.740 0.007 0.000 0.208 314 N C -0.347 175.056 175.510 -0.178 0.000 1.649 314 N CA 1.444 54.406 53.050 -0.146 0.000 3.834 314 N CB -1.410 36.934 38.487 -0.238 0.000 1.167 314 N HN 0.866 nan 8.380 nan 0.000 0.833 315 H N 0.820 119.846 119.070 -0.074 0.000 2.707 315 H HA 0.512 5.072 4.556 0.007 0.000 0.359 315 H C 0.554 175.695 175.328 -0.312 0.000 1.113 315 H CA 0.880 56.822 56.048 -0.177 0.000 1.422 315 H CB 0.427 30.116 29.762 -0.122 0.000 1.443 315 H HN 0.624 nan 8.280 nan 0.000 0.591 316 C N 1.591 120.618 119.300 -0.456 0.000 3.241 316 C HA 0.473 4.937 4.460 0.007 0.000 0.312 316 C C -0.669 173.778 174.990 -0.905 0.000 1.350 316 C CA -1.292 57.378 59.018 -0.581 0.000 1.415 316 C CB 0.043 27.651 27.740 -0.220 0.000 1.770 316 C HN 0.675 nan 8.230 nan 0.000 0.466 317 Y N 1.180 121.160 120.300 -0.533 0.000 2.402 317 Y HA 0.344 4.898 4.550 0.007 0.000 0.333 317 Y C 1.464 177.289 175.900 -0.125 0.000 1.076 317 Y CA 0.049 57.952 58.100 -0.327 0.000 1.299 317 Y CB 0.559 38.698 38.460 -0.535 0.000 1.197 317 Y HN 0.571 nan 8.280 nan 0.000 0.517 318 I N 2.135 122.767 120.570 0.104 0.000 2.400 318 I HA 0.061 4.236 4.170 0.007 0.000 0.248 318 I C 0.848 177.070 176.117 0.175 0.000 1.109 318 I CA 0.743 62.103 61.300 0.100 0.000 1.425 318 I CB 0.149 38.228 38.000 0.131 0.000 1.094 318 I HN 0.642 nan 8.210 nan 0.000 0.425 319 A N 0.302 123.267 122.820 0.242 0.000 2.605 319 A HA 0.750 5.074 4.320 0.007 0.000 0.294 319 A C -1.345 176.374 177.584 0.226 0.000 1.062 319 A CA -0.384 51.785 52.037 0.220 0.000 0.682 319 A CB 1.230 20.318 19.000 0.148 0.000 1.278 319 A HN 0.035 nan 8.150 nan 0.000 0.410 320 I N 1.126 121.795 120.570 0.166 0.000 2.582 320 I HA 0.526 4.701 4.170 0.007 0.000 0.292 320 I C -1.361 174.795 176.117 0.065 0.000 1.066 320 I CA -0.787 60.568 61.300 0.092 0.000 1.053 320 I CB 2.133 40.127 38.000 -0.009 0.000 1.241 320 I HN 0.575 nan 8.210 nan 0.000 0.421 321 L N 6.694 127.951 121.223 0.057 0.000 2.376 321 L HA 0.500 4.844 4.340 0.007 0.000 0.275 321 L C -1.195 175.693 176.870 0.030 0.000 0.987 321 L CA -0.049 54.817 54.840 0.043 0.000 0.828 321 L CB 1.409 43.499 42.059 0.050 0.000 1.249 321 L HN 0.489 nan 8.230 nan 0.000 0.409 322 N N 5.956 124.665 118.700 0.014 0.000 2.437 322 N HA 0.497 5.241 4.740 0.007 0.000 0.259 322 N C -1.000 174.511 175.510 0.002 0.000 0.983 322 N CA -0.497 52.555 53.050 0.003 0.000 0.937 322 N CB 1.371 39.849 38.487 -0.015 0.000 1.122 322 N HN 0.514 nan 8.380 nan 0.000 0.499 323 I N 3.762 124.333 120.570 0.001 0.000 2.304 323 I HA 0.285 4.459 4.170 0.007 0.000 0.291 323 I C -0.244 175.861 176.117 -0.021 0.000 1.018 323 I CA -0.274 61.018 61.300 -0.014 0.000 1.260 323 I CB 0.686 38.675 38.000 -0.018 0.000 1.390 323 I HN 0.356 nan 8.210 nan 0.000 0.475 324 I N 6.240 126.795 120.570 -0.025 0.000 2.362 324 I HA 0.410 4.584 4.170 0.007 0.000 0.289 324 I C 0.343 176.436 176.117 -0.041 0.000 0.994 324 I CA -0.163 61.114 61.300 -0.039 0.000 1.158 324 I CB 1.530 39.509 38.000 -0.034 0.000 1.315 324 I HN 0.654 nan 8.210 nan 0.000 0.451 325 Q N 4.747 124.517 119.800 -0.050 0.000 2.322 325 Q HA 0.793 5.137 4.340 0.007 0.000 0.265 325 Q C -0.052 175.917 176.000 -0.052 0.000 0.985 325 Q CA -0.229 55.542 55.803 -0.054 0.000 0.849 325 Q CB 1.885 30.599 28.738 -0.040 0.000 1.274 325 Q HN 1.117 nan 8.270 nan 0.000 0.449 326 G N -0.663 108.104 108.800 -0.055 0.000 2.354 326 G HA2 0.509 4.473 3.960 0.007 0.000 0.582 326 G HA3 0.509 4.473 3.960 0.007 0.000 0.582 326 G C -0.376 174.499 174.900 -0.043 0.000 1.316 326 G CA 0.231 45.302 45.100 -0.048 0.000 0.995 326 G HN 1.608 nan 8.290 nan 0.000 0.573 327 E N -1.111 119.066 120.200 -0.037 0.000 2.257 327 E HA 0.631 4.985 4.350 0.007 0.000 0.278 327 E C 0.002 176.585 176.600 -0.027 0.000 1.049 327 E CA 0.091 56.472 56.400 -0.031 0.000 0.876 327 E CB 1.652 31.335 29.700 -0.029 0.000 1.035 327 E HN 1.736 nan 8.360 nan 0.000 0.419 328 V N 2.377 122.276 119.914 -0.024 0.000 2.962 328 V HA 0.346 4.470 4.120 0.007 0.000 0.313 328 V C -0.791 175.294 176.094 -0.015 0.000 1.099 328 V CA -0.958 61.330 62.300 -0.020 0.000 0.971 328 V CB 2.429 34.240 31.823 -0.020 0.000 1.028 328 V HN 0.906 nan 8.190 nan 0.000 0.430 329 D N 4.759 125.151 120.400 -0.012 0.000 2.374 329 D HA 0.277 4.922 4.640 0.007 0.000 0.240 329 D C -1.263 175.035 176.300 -0.003 0.000 1.229 329 D CA -1.896 52.100 54.000 -0.008 0.000 0.895 329 D CB 1.572 42.368 40.800 -0.007 0.000 1.046 329 D HN 0.230 nan 8.370 nan 0.000 0.498 330 P HA -0.130 nan 4.420 nan 0.000 0.226 330 P C 1.141 178.448 177.300 0.011 0.000 1.153 330 P CA 0.882 63.983 63.100 0.003 0.000 0.777 330 P CB -0.120 31.579 31.700 -0.002 0.000 0.794 331 T N -3.496 111.063 114.554 0.008 0.000 3.007 331 T HA -0.086 4.268 4.350 0.007 0.000 0.270 331 T C 1.643 176.363 174.700 0.033 0.000 1.107 331 T CA 0.867 62.975 62.100 0.014 0.000 1.118 331 T CB -0.578 68.293 68.868 0.004 0.000 0.889 331 T HN 0.025 nan 8.240 nan 0.000 0.506 332 Q N 0.351 120.166 119.800 0.026 0.000 2.356 332 Q HA 0.274 4.618 4.340 0.007 0.000 0.205 332 Q C 2.373 178.388 176.000 0.026 0.000 0.901 332 Q CA 0.178 55.997 55.803 0.026 0.000 0.938 332 Q CB 0.046 28.789 28.738 0.008 0.000 1.081 332 Q HN 0.511 nan 8.270 nan 0.000 0.517 333 V N 0.340 120.273 119.914 0.032 0.000 2.343 333 V HA -0.276 3.848 4.120 0.007 0.000 0.247 333 V C 2.269 178.381 176.094 0.030 0.000 1.051 333 V CA 2.210 64.523 62.300 0.023 0.000 1.036 333 V CB -0.675 31.163 31.823 0.025 0.000 0.654 333 V HN 0.404 nan 8.190 nan 0.000 0.451 334 H N 1.426 120.486 119.070 -0.017 0.000 2.319 334 H HA -0.158 4.402 4.556 0.007 0.000 0.299 334 H C 2.211 177.527 175.328 -0.020 0.000 1.092 334 H CA 2.877 58.913 56.048 -0.020 0.000 1.302 334 H CB -0.200 29.551 29.762 -0.018 0.000 1.373 334 H HN 0.347 nan 8.280 nan 0.000 0.497 335 K N 0.382 120.749 120.400 -0.055 0.000 2.032 335 K HA -0.160 4.164 4.320 0.007 0.000 0.209 335 K C 2.627 179.154 176.600 -0.122 0.000 1.048 335 K CA 1.887 58.117 56.287 -0.095 0.000 0.927 335 K CB -1.429 31.074 32.500 0.006 0.000 0.712 335 K HN 0.705 nan 8.250 nan 0.000 0.441 336 S N 0.994 116.646 115.700 -0.080 0.000 2.348 336 S HA -0.126 4.348 4.470 0.007 0.000 0.221 336 S C 2.258 176.803 174.600 -0.092 0.000 1.033 336 S CA 1.462 59.621 58.200 -0.069 0.000 1.010 336 S CB -0.538 62.635 63.200 -0.045 0.000 0.891 336 S HN 0.456 nan 8.310 nan 0.000 0.442 337 L N 0.851 122.004 121.223 -0.116 0.000 2.042 337 L HA -0.143 4.201 4.340 0.007 0.000 0.210 337 L C 3.198 179.968 176.870 -0.166 0.000 1.076 337 L CA 1.749 56.514 54.840 -0.125 0.000 0.749 337 L CB -0.590 41.397 42.059 -0.119 0.000 0.893 337 L HN 0.357 nan 8.230 nan 0.000 0.432 338 Q N 0.093 119.736 119.800 -0.263 0.000 2.079 338 Q HA -0.142 4.203 4.340 0.007 0.000 0.200 338 Q C 2.277 178.195 176.000 -0.138 0.000 0.974 338 Q CA 1.494 57.146 55.803 -0.252 0.000 0.840 338 Q CB -0.041 28.453 28.738 -0.406 0.000 0.898 338 Q HN 0.227 nan 8.270 nan 0.000 0.430 339 R N -0.296 120.136 120.500 -0.112 0.000 2.083 339 R HA -0.129 4.215 4.340 0.007 0.000 0.237 339 R C 2.312 178.595 176.300 -0.028 0.000 1.137 339 R CA 1.686 57.752 56.100 -0.057 0.000 0.951 339 R CB -0.538 29.734 30.300 -0.047 0.000 0.851 339 R HN 0.361 nan 8.270 nan 0.000 0.434 340 I N 0.246 120.800 120.570 -0.027 0.000 2.286 340 I HA -0.292 3.882 4.170 0.007 0.000 0.248 340 I C 2.503 178.676 176.117 0.093 0.000 1.115 340 I CA 1.369 62.686 61.300 0.028 0.000 1.392 340 I CB -0.226 37.785 38.000 0.019 0.000 1.065 340 I HN 0.155 nan 8.210 nan 0.000 0.418 341 R N 0.827 121.322 120.500 -0.008 0.000 2.075 341 R HA -0.158 4.186 4.340 0.007 0.000 0.232 341 R C 1.924 178.225 176.300 0.001 0.000 1.126 341 R CA 1.590 57.654 56.100 -0.060 0.000 0.963 341 R CB -0.207 29.988 30.300 -0.174 0.000 0.858 341 R HN 0.556 nan 8.270 nan 0.000 0.435 342 E N 0.307 120.502 120.200 -0.009 0.000 2.474 342 E HA 0.056 4.410 4.350 0.007 0.000 0.195 342 E C 0.328 176.941 176.600 0.021 0.000 1.039 342 E CA -0.018 56.383 56.400 0.001 0.000 0.881 342 E CB 0.412 30.102 29.700 -0.017 0.000 0.970 342 E HN 0.131 nan 8.360 nan 0.000 0.486 346 A N 1.361 124.207 122.820 0.044 0.000 2.323 346 A HA 0.659 4.983 4.320 0.007 0.000 0.305 346 A C -0.918 176.641 177.584 -0.041 0.000 1.275 346 A CA -0.160 51.863 52.037 -0.024 0.000 0.804 346 A CB 0.506 19.409 19.000 -0.163 0.000 1.152 346 A HN 0.176 nan 8.150 nan 0.000 0.487 347 N N 2.101 120.794 118.700 -0.012 0.000 2.422 347 N HA 0.625 5.369 4.740 0.007 0.000 0.266 347 N C -1.107 174.310 175.510 -0.155 0.000 1.007 347 N CA -0.008 53.034 53.050 -0.013 0.000 0.941 347 N CB 0.146 38.640 38.487 0.011 0.000 1.115 347 N HN 0.371 nan 8.380 nan 0.000 0.492 348 F N 2.140 122.126 119.950 0.060 0.000 2.509 348 F HA 0.492 5.024 4.527 0.007 0.000 0.334 348 F C 0.853 176.582 175.800 -0.119 0.000 1.060 348 F CA -1.272 56.724 58.000 -0.007 0.000 0.997 348 F CB 0.621 39.593 39.000 -0.047 0.000 1.271 348 F HN 0.332 nan 8.300 nan 0.000 0.488 349 I N 0.864 121.415 120.570 -0.031 0.000 2.775 349 I HA 0.100 4.274 4.170 0.007 0.000 0.290 349 I C -1.858 174.072 176.117 -0.311 0.000 1.203 349 I CA -1.198 59.897 61.300 -0.341 0.000 1.433 349 I CB -0.048 37.389 38.000 -0.938 0.000 1.354 349 I HN 0.354 nan 8.210 nan 0.000 0.579 350 P HA 0.005 nan 4.420 nan 0.000 0.249 350 P C 0.631 177.970 177.300 0.065 0.000 1.229 350 P CA 0.716 63.811 63.100 -0.008 0.000 0.788 350 P CB -0.063 31.700 31.700 0.104 0.000 1.072 351 W N -0.946 120.409 121.300 0.092 0.000 3.127 351 W HA 0.617 5.281 4.660 0.006 0.000 0.344 351 W C -0.214 176.369 176.519 0.107 0.000 1.151 351 W CA -0.133 57.283 57.345 0.117 0.000 1.765 351 W CB 0.090 29.656 29.460 0.176 0.000 1.085 351 W HN -0.171 nan 8.180 nan 0.000 0.596 352 G N 1.618 110.312 108.800 -0.177 0.000 2.682 352 G HA2 0.536 4.500 3.960 0.007 0.000 0.290 352 G HA3 0.536 4.500 3.960 0.007 0.000 0.290 352 G C -2.900 171.887 174.900 -0.187 0.000 1.425 352 G CA -1.115 43.911 45.100 -0.123 0.000 0.807 352 G HN -0.339 nan 8.290 nan 0.000 0.482 353 P HA 0.404 nan 4.420 nan 0.000 0.271 353 P C 0.013 177.161 177.300 -0.253 0.000 1.233 353 P CA -0.035 62.969 63.100 -0.160 0.000 0.789 353 P CB 0.813 32.443 31.700 -0.116 0.000 0.951 354 A N 1.389 123.979 122.820 -0.382 0.000 2.484 354 A HA 0.223 4.547 4.320 0.007 0.000 0.268 354 A C 0.712 177.965 177.584 -0.553 0.000 1.114 354 A CA 0.101 51.664 52.037 -0.790 0.000 0.780 354 A CB -0.719 17.509 19.000 -1.287 0.000 1.061 354 A HN 0.427 nan 8.150 nan 0.000 0.505 355 S N 2.968 118.461 115.700 -0.344 0.000 2.466 355 S HA 0.548 5.023 4.470 0.007 0.000 0.313 355 S C -0.608 173.955 174.600 -0.062 0.000 1.078 355 S CA -0.507 57.609 58.200 -0.140 0.000 1.115 355 S CB -0.950 62.231 63.200 -0.031 0.000 1.006 355 S HN 0.461 nan 8.310 nan 0.000 0.487 356 I N 4.134 124.637 120.570 -0.112 0.000 2.465 356 I HA 0.501 4.675 4.170 0.007 0.000 0.291 356 I C 0.002 176.102 176.117 -0.028 0.000 1.014 356 I CA -0.279 60.998 61.300 -0.038 0.000 1.093 356 I CB 2.001 39.967 38.000 -0.058 0.000 1.267 356 I HN 0.487 nan 8.210 nan 0.000 0.431 357 Q N 3.937 123.738 119.800 0.003 0.000 2.423 357 Q HA 0.823 5.167 4.340 0.007 0.000 0.278 357 Q C -1.517 174.494 176.000 0.019 0.000 1.097 357 Q CA -1.042 54.770 55.803 0.014 0.000 0.809 357 Q CB 3.585 32.341 28.738 0.030 0.000 1.391 357 Q HN 0.436 nan 8.270 nan 0.000 0.428 358 V N 0.597 120.527 119.914 0.027 0.000 2.680 358 V HA 0.782 4.906 4.120 0.007 0.000 0.309 358 V C -0.953 175.178 176.094 0.061 0.000 1.052 358 V CA -0.773 61.545 62.300 0.030 0.000 0.908 358 V CB 1.760 33.595 31.823 0.020 0.000 1.001 358 V HN 0.830 nan 8.190 nan 0.000 0.431 359 A N 4.631 127.487 122.820 0.061 0.000 2.285 359 A HA 0.786 5.110 4.320 0.007 0.000 0.310 359 A C -1.058 176.587 177.584 0.102 0.000 1.266 359 A CA -0.479 51.631 52.037 0.122 0.000 0.832 359 A CB 0.629 19.651 19.000 0.036 0.000 1.163 359 A HN 0.641 nan 8.150 nan 0.000 0.499 360 L N 2.058 123.368 121.223 0.145 0.000 2.319 360 L HA 0.553 4.897 4.340 0.007 0.000 0.280 360 L C 0.700 177.640 176.870 0.116 0.000 1.099 360 L CA 0.759 55.650 54.840 0.084 0.000 0.828 360 L CB 1.167 43.255 42.059 0.049 0.000 1.150 360 L HN 0.697 nan 8.230 nan 0.000 0.442 361 S N 2.551 118.263 115.700 0.019 0.000 2.632 361 S HA 0.960 5.434 4.470 0.007 0.000 0.289 361 S C -0.376 174.165 174.600 -0.098 0.000 1.115 361 S CA -0.452 57.718 58.200 -0.050 0.000 0.889 361 S CB 1.360 64.481 63.200 -0.132 0.000 1.116 361 S HN 0.738 nan 8.310 nan 0.000 0.486 362 R N 0.834 121.234 120.500 -0.168 0.000 2.664 362 R HA 0.844 5.188 4.340 0.007 0.000 0.286 362 R C 0.074 176.272 176.300 -0.170 0.000 0.967 362 R CA -0.245 55.770 56.100 -0.142 0.000 0.933 362 R CB -0.458 29.767 30.300 -0.125 0.000 1.146 362 R HN 1.149 nan 8.270 nan 0.000 0.468 363 K N 0.786 121.119 120.400 -0.111 0.000 2.355 363 K HA 0.413 4.738 4.320 0.007 0.000 0.270 363 K C 0.723 177.256 176.600 -0.112 0.000 1.003 363 K CA 0.408 56.641 56.287 -0.091 0.000 0.957 363 K CB 0.643 33.111 32.500 -0.055 0.000 0.939 363 K HN 1.361 nan 8.250 nan 0.000 0.482 364 S N 2.947 118.591 115.700 -0.093 0.000 2.563 364 S HA 0.082 4.556 4.470 0.007 0.000 0.294 364 S C -1.003 173.471 174.600 -0.210 0.000 1.279 364 S CA -0.604 57.508 58.200 -0.146 0.000 1.069 364 S CB 0.498 63.651 63.200 -0.078 0.000 0.828 364 S HN 0.606 nan 8.310 nan 0.000 0.497 365 P HA -0.049 nan 4.420 nan 0.000 0.230 365 P C 0.305 177.486 177.300 -0.198 0.000 1.158 365 P CA 1.111 64.033 63.100 -0.297 0.000 0.769 365 P CB -0.165 31.333 31.700 -0.337 0.000 0.807 366 Y N -0.105 120.191 120.300 -0.006 0.000 2.490 366 Y HA 0.255 4.809 4.550 0.007 0.000 0.281 366 Y C 1.668 177.532 175.900 -0.059 0.000 1.174 366 Y CA -0.842 57.231 58.100 -0.045 0.000 1.295 366 Y CB -0.225 38.310 38.460 0.124 0.000 1.062 366 Y HN -0.155 nan 8.280 nan 0.000 0.522 367 L N 1.113 122.366 121.223 0.051 0.000 2.325 367 L HA 0.698 5.042 4.340 0.007 0.000 0.278 367 L C -1.715 175.155 176.870 -0.000 0.000 1.023 367 L CA -2.228 52.631 54.840 0.032 0.000 0.811 367 L CB -0.286 41.788 42.059 0.025 0.000 1.249 367 L HN -0.082 nan 8.230 nan 0.000 0.431 373 V N 2.500 122.393 119.914 -0.035 0.000 2.540 373 V HA 0.879 5.004 4.120 0.007 0.000 0.302 373 V C 0.203 176.252 176.094 -0.075 0.000 1.035 373 V CA -0.100 62.170 62.300 -0.050 0.000 0.873 373 V CB 1.737 33.531 31.823 -0.049 0.000 0.992 373 V HN 1.458 nan 8.190 nan 0.000 0.428 374 S N 2.820 118.464 115.700 -0.093 0.000 2.661 374 S HA 0.992 5.467 4.470 0.007 0.000 0.285 374 S C -0.376 174.105 174.600 -0.199 0.000 1.138 374 S CA -0.370 57.721 58.200 -0.183 0.000 0.855 374 S CB 2.362 65.475 63.200 -0.145 0.000 1.136 374 S HN 1.264 nan 8.310 nan 0.000 0.484 375 G N -0.188 108.405 108.800 -0.345 0.000 2.706 375 G HA2 0.603 4.568 3.960 0.007 0.000 0.297 375 G HA3 0.603 4.568 3.960 0.007 0.000 0.297 375 G C -2.096 172.658 174.900 -0.243 0.000 1.403 375 G CA -0.734 44.233 45.100 -0.222 0.000 0.954 375 G HN 0.879 nan 8.290 nan 0.000 0.500 376 L N 1.696 122.909 121.223 -0.017 0.000 2.341 376 L HA 0.797 5.141 4.340 0.007 0.000 0.278 376 L C -0.051 176.852 176.870 0.056 0.000 1.005 376 L CA -0.898 54.010 54.840 0.113 0.000 0.818 376 L CB 1.857 44.046 42.059 0.216 0.000 1.259 376 L HN 0.611 nan 8.230 nan 0.000 0.418 377 M N 5.724 125.361 119.600 0.061 0.000 2.113 377 M HA 0.455 4.940 4.480 0.007 0.000 0.352 377 M C -1.270 175.075 176.300 0.076 0.000 1.170 377 M CA -0.230 55.100 55.300 0.050 0.000 1.053 377 M CB 0.967 33.586 32.600 0.032 0.000 1.601 377 M HN 0.674 nan 8.290 nan 0.000 0.459 378 M N 4.776 124.420 119.600 0.074 0.000 2.113 378 M HA 0.555 5.040 4.480 0.007 0.000 0.352 378 M C -0.658 175.705 176.300 0.105 0.000 1.170 378 M CA -0.326 55.026 55.300 0.086 0.000 1.053 378 M CB 1.530 34.177 32.600 0.078 0.000 1.601 378 M HN 0.750 nan 8.290 nan 0.000 0.459 379 A N 3.029 125.929 122.820 0.134 0.000 2.371 379 A HA 0.640 4.964 4.320 0.007 0.000 0.311 379 A C -0.980 176.727 177.584 0.204 0.000 1.068 379 A CA -0.797 51.366 52.037 0.211 0.000 0.744 379 A CB 1.091 20.289 19.000 0.330 0.000 1.239 379 A HN 0.701 nan 8.150 nan 0.000 0.435 380 N N 1.918 120.759 118.700 0.235 0.000 2.500 380 N HA 0.203 4.947 4.740 0.007 0.000 0.236 380 N C -1.198 174.433 175.510 0.203 0.000 1.022 380 N CA 0.103 53.282 53.050 0.216 0.000 0.935 380 N CB 0.093 38.704 38.487 0.206 0.000 1.147 380 N HN 0.723 nan 8.380 nan 0.000 0.512 381 H N 1.826 120.891 119.070 -0.009 0.000 2.589 381 H HA 0.169 4.729 4.556 0.007 0.000 0.351 381 H C 0.798 175.985 175.328 -0.235 0.000 1.074 381 H CA -0.182 55.739 56.048 -0.212 0.000 1.203 381 H CB 1.545 31.039 29.762 -0.448 0.000 1.558 381 H HN 0.555 nan 8.280 nan 0.000 0.522 382 T N 0.336 114.679 114.554 -0.352 0.000 2.929 382 T HA -0.173 4.181 4.350 0.007 0.000 0.271 382 T C 1.855 176.109 174.700 -0.743 0.000 1.085 382 T CA 1.240 63.185 62.100 -0.259 0.000 1.125 382 T CB -0.224 68.663 68.868 0.032 0.000 0.874 382 T HN 0.461 nan 8.240 nan 0.000 0.494 383 S N 0.912 116.201 115.700 -0.686 0.000 2.507 383 S HA -0.002 4.472 4.470 0.007 0.000 0.235 383 S C 1.798 175.934 174.600 -0.773 0.000 0.988 383 S CA 0.419 58.023 58.200 -0.992 0.000 0.944 383 S CB -0.863 62.086 63.200 -0.419 0.000 0.762 383 S HN 0.429 nan 8.310 nan 0.000 0.526 384 I N 3.335 123.463 120.570 -0.737 0.000 2.454 384 I HA -0.170 4.004 4.170 0.007 0.000 0.254 384 I C 2.397 177.724 176.117 -1.317 0.000 1.156 384 I CA 1.234 62.007 61.300 -0.877 0.000 1.433 384 I CB -0.536 37.061 38.000 -0.671 0.000 1.082 384 I HN 0.530 nan 8.210 nan 0.000 0.432 385 S N -0.635 114.343 115.700 -1.202 0.000 2.419 385 S HA -0.198 4.276 4.470 0.007 0.000 0.233 385 S C 2.190 176.466 174.600 -0.540 0.000 1.016 385 S CA 1.125 58.810 58.200 -0.858 0.000 0.974 385 S CB -1.232 61.673 63.200 -0.491 0.000 0.786 385 S HN 0.648 nan 8.310 nan 0.000 0.492 386 S N 1.939 117.338 115.700 -0.502 0.000 2.399 386 S HA -0.040 4.434 4.470 0.007 0.000 0.231 386 S C 1.775 176.200 174.600 -0.291 0.000 1.022 386 S CA 0.907 58.943 58.200 -0.273 0.000 0.983 386 S CB -0.779 62.289 63.200 -0.220 0.000 0.803 386 S HN 0.348 nan 8.310 nan 0.000 0.480 387 L N 1.006 121.926 121.223 -0.505 0.000 2.012 387 L HA 0.092 4.436 4.340 0.007 0.000 0.210 387 L C 2.233 178.999 176.870 -0.174 0.000 1.073 387 L CA 1.776 56.362 54.840 -0.422 0.000 0.748 387 L CB -0.908 40.729 42.059 -0.704 0.000 0.891 387 L HN 0.471 nan 8.230 nan 0.000 0.431 388 F N -0.971 118.906 119.950 -0.122 0.000 2.259 388 F HA -0.112 4.419 4.527 0.007 0.000 0.298 388 F C 2.331 178.112 175.800 -0.031 0.000 1.088 388 F CA 0.430 58.391 58.000 -0.065 0.000 1.358 388 F CB -0.402 38.514 39.000 -0.141 0.000 1.040 388 F HN 0.113 nan 8.300 nan 0.000 0.505 389 E N 0.650 120.905 120.200 0.091 0.000 2.085 389 E HA -0.245 4.109 4.350 0.007 0.000 0.194 389 E C 2.214 178.845 176.600 0.053 0.000 0.994 389 E CA 1.030 57.473 56.400 0.072 0.000 0.801 389 E CB -0.209 29.523 29.700 0.054 0.000 0.743 389 E HN 0.298 nan 8.360 nan 0.000 0.453 390 R N 0.310 120.828 120.500 0.029 0.000 2.073 390 R HA -0.139 4.205 4.340 0.007 0.000 0.234 390 R C 2.245 178.579 176.300 0.056 0.000 1.134 390 R CA 1.881 58.000 56.100 0.031 0.000 0.952 390 R CB -0.257 30.050 30.300 0.012 0.000 0.850 390 R HN 0.102 nan 8.270 nan 0.000 0.433 391 T N 0.042 114.651 114.554 0.093 0.000 2.720 391 T HA -0.194 4.160 4.350 0.007 0.000 0.268 391 T C 1.954 176.696 174.700 0.070 0.000 1.037 391 T CA 1.511 63.664 62.100 0.089 0.000 1.144 391 T CB -0.354 68.590 68.868 0.128 0.000 0.864 391 T HN 0.415 nan 8.240 nan 0.000 0.444 392 C N 1.087 120.430 119.300 0.071 0.000 2.425 392 C HA -0.000 4.464 4.460 0.007 0.000 0.277 392 C C 2.887 177.942 174.990 0.108 0.000 1.280 392 C CA 0.394 59.456 59.018 0.074 0.000 1.744 392 C CB -0.983 26.792 27.740 0.057 0.000 1.989 392 C HN 0.525 nan 8.230 nan 0.000 0.491 393 R N 0.304 120.844 120.500 0.066 0.000 2.066 393 R HA -0.130 4.214 4.340 0.007 0.000 0.232 393 R C 2.349 178.659 176.300 0.017 0.000 1.131 393 R CA 1.351 57.475 56.100 0.039 0.000 0.955 393 R CB -0.369 29.944 30.300 0.022 0.000 0.851 393 R HN 0.663 nan 8.270 nan 0.000 0.432 394 Q N -0.608 119.200 119.800 0.014 0.000 2.124 394 Q HA -0.217 4.127 4.340 0.007 0.000 0.202 394 Q C 1.819 177.771 176.000 -0.081 0.000 0.977 394 Q CA 1.715 57.502 55.803 -0.027 0.000 0.850 394 Q CB -0.209 28.518 28.738 -0.019 0.000 0.901 394 Q HN 0.428 nan 8.270 nan 0.000 0.429 395 Y N 1.713 121.908 120.300 -0.175 0.000 2.200 395 Y HA -0.218 4.337 4.550 0.007 0.000 0.290 395 Y C 1.509 177.292 175.900 -0.194 0.000 1.137 395 Y CA 1.591 59.532 58.100 -0.265 0.000 1.163 395 Y CB 0.001 38.349 38.460 -0.188 0.000 0.988 395 Y HN 0.043 nan 8.280 nan 0.000 0.518 396 D N 0.448 120.809 120.400 -0.065 0.000 2.117 396 D HA -0.160 4.485 4.640 0.007 0.000 0.197 396 D C 1.971 178.154 176.300 -0.196 0.000 0.987 396 D CA 1.498 55.421 54.000 -0.128 0.000 0.829 396 D CB -0.212 40.600 40.800 0.020 0.000 0.961 396 D HN 0.357 nan 8.370 nan 0.000 0.460 397 K N -0.052 120.259 120.400 -0.150 0.000 2.103 397 K HA -0.056 4.269 4.320 0.007 0.000 0.207 397 K C 2.145 178.635 176.600 -0.184 0.000 1.048 397 K CA 0.666 56.873 56.287 -0.133 0.000 0.930 397 K CB 0.040 32.488 32.500 -0.087 0.000 0.716 397 K HN 0.152 nan 8.250 nan 0.000 0.444 398 L N -0.497 120.559 121.223 -0.278 0.000 2.084 398 L HA -0.030 4.314 4.340 0.007 0.000 0.202 398 L C 2.499 179.196 176.870 -0.288 0.000 1.074 398 L CA 0.675 55.340 54.840 -0.292 0.000 0.757 398 L CB -0.318 41.471 42.059 -0.451 0.000 0.918 398 L HN 0.049 nan 8.230 nan 0.000 0.444 399 R N 1.499 121.721 120.500 -0.463 0.000 2.081 399 R HA -0.135 4.209 4.340 0.007 0.000 0.235 399 R C 1.634 177.769 176.300 -0.275 0.000 1.131 399 R CA 1.543 57.378 56.100 -0.441 0.000 0.960 399 R CB -0.204 29.567 30.300 -0.882 0.000 0.856 399 R HN 0.195 nan 8.270 nan 0.000 0.436 400 K N -0.074 120.187 120.400 -0.231 0.000 2.589 400 K HA 0.117 4.442 4.320 0.007 0.000 0.204 400 K C 0.541 177.065 176.600 -0.127 0.000 1.029 400 K CA 0.231 56.432 56.287 -0.142 0.000 1.177 400 K CB 0.324 32.761 32.500 -0.105 0.000 0.902 400 K HN 0.114 nan 8.250 nan 0.000 0.501 401 R N -0.194 120.211 120.500 -0.158 0.000 2.538 401 R HA 0.018 4.362 4.340 0.007 0.000 0.372 401 R C -0.066 176.131 176.300 -0.171 0.000 0.950 401 R CA 0.547 56.557 56.100 -0.151 0.000 1.168 401 R CB 0.895 31.094 30.300 -0.168 0.000 1.542 401 R HN 0.216 nan 8.270 nan 0.000 0.536 402 E N 0.420 120.510 120.200 -0.182 0.000 2.403 402 E HA -0.238 4.116 4.350 0.007 0.000 0.241 402 E C -0.064 176.392 176.600 -0.240 0.000 1.201 402 E CA 0.898 57.169 56.400 -0.214 0.000 0.721 402 E CB -2.276 27.345 29.700 -0.132 0.000 1.245 402 E HN 0.548 nan 8.360 nan 0.000 0.392 403 A N -1.076 121.584 122.820 -0.267 0.000 2.401 403 A HA 0.672 4.996 4.320 0.007 0.000 0.259 403 A C 0.911 178.361 177.584 -0.223 0.000 1.103 403 A CA 0.322 52.080 52.037 -0.466 0.000 0.789 403 A CB -0.360 18.233 19.000 -0.679 0.000 1.035 403 A HN 1.631 nan 8.150 nan 0.000 0.491 404 F N -0.227 119.752 119.950 0.047 0.000 3.093 404 F HA -0.216 4.315 4.527 0.007 0.000 0.287 404 F C 0.800 176.654 175.800 0.090 0.000 0.882 404 F CA 0.440 58.506 58.000 0.110 0.000 1.063 404 F CB -1.790 37.327 39.000 0.195 0.000 1.097 404 F HN 0.489 nan 8.300 nan 0.000 0.604 405 L N -0.719 120.527 121.223 0.038 0.000 2.567 405 L HA 0.032 4.376 4.340 0.007 0.000 0.225 405 L C 1.954 178.928 176.870 0.173 0.000 1.119 405 L CA 0.309 55.079 54.840 -0.117 0.000 0.871 405 L CB -0.121 41.572 42.059 -0.610 0.000 1.036 405 L HN 0.077 nan 8.230 nan 0.000 0.459 406 E N 0.101 120.405 120.200 0.173 0.000 2.085 406 E HA -0.233 4.121 4.350 0.007 0.000 0.194 406 E C 2.134 178.828 176.600 0.156 0.000 0.994 406 E CA 1.103 57.603 56.400 0.166 0.000 0.801 406 E CB -0.032 29.741 29.700 0.122 0.000 0.743 406 E HN 0.310 nan 8.360 nan 0.000 0.453 407 Q N -0.669 119.199 119.800 0.113 0.000 2.172 407 Q HA -0.048 4.297 4.340 0.007 0.000 0.200 407 Q C 2.111 178.095 176.000 -0.026 0.000 0.964 407 Q CA 0.945 56.745 55.803 -0.005 0.000 0.855 407 Q CB -0.265 28.400 28.738 -0.120 0.000 0.918 407 Q HN 0.366 nan 8.270 nan 0.000 0.444 408 F N 0.706 120.698 119.950 0.069 0.000 2.134 408 F HA -0.147 4.384 4.527 0.007 0.000 0.299 408 F C 2.629 178.600 175.800 0.286 0.000 1.097 408 F CA 1.121 59.185 58.000 0.106 0.000 1.264 408 F CB -0.268 38.572 39.000 -0.267 0.000 1.001 408 F HN 0.024 nan 8.300 nan 0.000 0.479 409 R N 1.197 121.969 120.500 0.454 0.000 2.117 409 R HA -0.185 4.159 4.340 0.007 0.000 0.243 409 R C 2.372 178.796 176.300 0.206 0.000 1.143 409 R CA 2.043 58.333 56.100 0.317 0.000 0.968 409 R CB -0.522 29.936 30.300 0.264 0.000 0.863 409 R HN 0.221 nan 8.270 nan 0.000 0.444 410 K N 0.447 120.950 120.400 0.171 0.000 2.442 410 K HA -0.046 4.278 4.320 0.007 0.000 0.198 410 K C 0.562 177.230 176.600 0.115 0.000 1.042 410 K CA 1.480 57.833 56.287 0.111 0.000 0.958 410 K CB -0.303 32.241 32.500 0.074 0.000 0.766 410 K HN 0.285 nan 8.250 nan 0.000 0.474 411 E N 0.108 120.417 120.200 0.181 0.000 2.250 411 E HA 0.241 4.596 4.350 0.007 0.000 0.269 411 E C 0.262 176.953 176.600 0.152 0.000 1.018 411 E CA -0.589 55.918 56.400 0.179 0.000 0.873 411 E CB 1.496 31.352 29.700 0.260 0.000 1.134 411 E HN 0.190 nan 8.360 nan 0.000 0.403 412 D N 1.638 122.091 120.400 0.089 0.000 2.104 412 D HA -0.177 4.468 4.640 0.007 0.000 0.194 412 D C 1.579 177.855 176.300 -0.040 0.000 0.994 412 D CA 1.315 55.334 54.000 0.031 0.000 0.830 412 D CB 0.079 40.896 40.800 0.028 0.000 0.959 412 D HN 0.463 nan 8.370 nan 0.000 0.452 413 M N -0.803 118.724 119.600 -0.121 0.000 2.267 413 M HA -0.141 4.344 4.480 0.007 0.000 0.263 413 M C 0.908 176.840 176.300 -0.613 0.000 1.063 413 M CA 1.172 56.206 55.300 -0.444 0.000 1.090 413 M CB -0.152 32.004 32.600 -0.741 0.000 1.392 413 M HN 0.006 nan 8.290 nan 0.000 0.422 414 F N -1.026 118.952 119.950 0.046 0.000 2.683 414 F HA 0.021 4.552 4.527 0.007 0.000 0.306 414 F C 1.941 177.630 175.800 -0.185 0.000 1.102 414 F CA -0.360 57.598 58.000 -0.070 0.000 1.244 414 F CB -0.277 38.807 39.000 0.139 0.000 1.029 414 F HN -0.036 nan 8.300 nan 0.000 0.545 415 K N -0.830 119.580 120.400 0.016 0.000 2.063 415 K HA -0.179 4.145 4.320 0.007 0.000 0.208 415 K C 1.383 177.933 176.600 -0.083 0.000 1.048 415 K CA 1.809 58.087 56.287 -0.014 0.000 0.928 415 K CB -1.811 30.688 32.500 -0.001 0.000 0.713 415 K HN 0.469 nan 8.250 nan 0.000 0.442 416 D N 1.233 121.566 120.400 -0.111 0.000 2.259 416 D HA 0.170 4.814 4.640 0.007 0.000 0.216 416 D C 0.907 177.091 176.300 -0.192 0.000 0.961 416 D CA 0.806 54.735 54.000 -0.118 0.000 0.878 416 D CB -0.335 40.417 40.800 -0.080 0.000 1.009 416 D HN 0.851 nan 8.370 nan 0.000 0.490 417 N N -2.849 115.692 118.700 -0.264 0.000 3.020 417 N HA 0.449 5.193 4.740 0.007 0.000 0.248 417 N C -1.433 173.849 175.510 -0.380 0.000 1.480 417 N CA -0.829 52.026 53.050 -0.325 0.000 0.874 417 N CB 0.486 38.906 38.487 -0.111 0.000 1.433 417 N HN 0.038 nan 8.380 nan 0.000 0.530 418 F N -0.491 119.549 119.950 0.149 0.000 2.837 418 F HA 0.361 4.893 4.527 0.007 0.000 0.298 418 F C 0.567 176.462 175.800 0.159 0.000 1.161 418 F CA -0.637 57.490 58.000 0.212 0.000 1.353 418 F CB 0.268 39.285 39.000 0.028 0.000 0.951 418 F HN 0.398 nan 8.300 nan 0.000 0.508 419 D N 0.709 121.224 120.400 0.193 0.000 2.144 419 D HA -0.199 4.445 4.640 0.007 0.000 0.199 419 D C 2.226 178.592 176.300 0.110 0.000 0.984 419 D CA 1.204 55.274 54.000 0.117 0.000 0.834 419 D CB 0.029 40.855 40.800 0.045 0.000 0.955 419 D HN 0.248 nan 8.370 nan 0.000 0.465 420 E N 0.113 120.381 120.200 0.114 0.000 2.160 420 E HA -0.147 4.207 4.350 0.007 0.000 0.195 420 E C 1.956 178.621 176.600 0.109 0.000 0.991 420 E CA 1.024 57.462 56.400 0.063 0.000 0.810 420 E CB -0.164 29.483 29.700 -0.088 0.000 0.742 420 E HN 0.302 nan 8.360 nan 0.000 0.466 421 M N 0.070 119.817 119.600 0.244 0.000 2.156 421 M HA -0.103 4.381 4.480 0.007 0.000 0.264 421 M C 1.451 177.797 176.300 0.075 0.000 1.067 421 M CA 1.490 56.869 55.300 0.131 0.000 1.131 421 M CB -0.119 32.599 32.600 0.197 0.000 1.368 421 M HN 0.017 nan 8.290 nan 0.000 0.416 422 D N -0.159 120.323 120.400 0.136 0.000 2.178 422 D HA -0.108 4.536 4.640 0.007 0.000 0.201 422 D C 1.917 178.235 176.300 0.030 0.000 0.980 422 D CA 1.485 55.546 54.000 0.101 0.000 0.842 422 D CB -0.434 40.432 40.800 0.110 0.000 0.948 422 D HN 0.325 nan 8.370 nan 0.000 0.472 423 T N 0.312 114.878 114.554 0.019 0.000 2.812 423 T HA -0.071 4.283 4.350 0.007 0.000 0.264 423 T C 2.228 176.905 174.700 -0.039 0.000 1.042 423 T CA 1.116 63.214 62.100 -0.003 0.000 1.140 423 T CB -0.167 68.703 68.868 0.004 0.000 0.870 423 T HN 0.036 nan 8.240 nan 0.000 0.445 424 S N 1.306 116.961 115.700 -0.076 0.000 2.359 424 S HA -0.148 4.326 4.470 0.007 0.000 0.224 424 S C 2.134 176.630 174.600 -0.174 0.000 1.035 424 S CA 1.287 59.408 58.200 -0.132 0.000 1.018 424 S CB -0.295 62.782 63.200 -0.205 0.000 0.876 424 S HN 0.274 nan 8.310 nan 0.000 0.448 425 R N 1.783 122.144 120.500 -0.231 0.000 2.105 425 R HA -0.095 4.249 4.340 0.007 0.000 0.239 425 R C 2.283 178.522 176.300 -0.101 0.000 1.135 425 R CA 2.254 58.205 56.100 -0.248 0.000 0.967 425 R CB -0.995 29.160 30.300 -0.242 0.000 0.861 425 R HN 0.510 nan 8.270 nan 0.000 0.442 426 E N 0.238 120.406 120.200 -0.053 0.000 2.112 426 E HA 0.014 4.369 4.350 0.007 0.000 0.190 426 E C 2.095 178.686 176.600 -0.015 0.000 0.979 426 E CA 1.268 57.658 56.400 -0.017 0.000 0.814 426 E CB -0.624 29.075 29.700 -0.001 0.000 0.762 426 E HN 0.510 nan 8.360 nan 0.000 0.460 427 I N 0.401 120.956 120.570 -0.025 0.000 2.226 427 I HA -0.206 3.968 4.170 0.007 0.000 0.245 427 I C 2.531 178.635 176.117 -0.021 0.000 1.100 427 I CA 1.000 62.292 61.300 -0.013 0.000 1.374 427 I CB 0.074 38.069 38.000 -0.007 0.000 1.057 427 I HN 0.212 nan 8.210 nan 0.000 0.413 428 V N 0.042 119.923 119.914 -0.055 0.000 2.427 428 V HA -0.274 3.851 4.120 0.007 0.000 0.248 428 V C 2.390 178.483 176.094 -0.002 0.000 1.051 428 V CA 1.645 63.904 62.300 -0.068 0.000 1.048 428 V CB -0.618 31.135 31.823 -0.117 0.000 0.666 428 V HN 0.408 nan 8.190 nan 0.000 0.456 429 Q N -0.052 119.752 119.800 0.006 0.000 2.084 429 Q HA -0.206 4.139 4.340 0.007 0.000 0.202 429 Q C 2.306 178.343 176.000 0.062 0.000 0.978 429 Q CA 1.734 57.562 55.803 0.042 0.000 0.844 429 Q CB -0.317 28.437 28.738 0.027 0.000 0.898 429 Q HN 0.535 nan 8.270 nan 0.000 0.426 430 Q N -0.333 119.490 119.800 0.040 0.000 2.124 430 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 430 Q C 2.095 178.129 176.000 0.057 0.000 0.977 430 Q CA 1.118 56.947 55.803 0.043 0.000 0.850 430 Q CB -0.505 28.248 28.738 0.025 0.000 0.901 430 Q HN 0.388 nan 8.270 nan 0.000 0.429 431 L N 0.638 121.894 121.223 0.054 0.000 1.970 431 L HA -0.176 4.168 4.340 0.007 0.000 0.212 431 L C 2.187 179.185 176.870 0.213 0.000 1.071 431 L CA 1.572 56.454 54.840 0.071 0.000 0.751 431 L CB -0.699 41.376 42.059 0.028 0.000 0.889 431 L HN 0.124 nan 8.230 nan 0.000 0.432 432 I N -0.100 120.635 120.570 0.275 0.000 2.151 432 I HA -0.344 3.830 4.170 0.007 0.000 0.243 432 I C 2.093 178.447 176.117 0.396 0.000 1.080 432 I CA 1.617 63.148 61.300 0.384 0.000 1.339 432 I CB -0.616 37.558 38.000 0.290 0.000 1.039 432 I HN 0.351 nan 8.210 nan 0.000 0.409 433 D N 0.321 120.870 120.400 0.250 0.000 2.117 433 D HA -0.237 4.408 4.640 0.007 0.000 0.197 433 D C 2.036 178.460 176.300 0.208 0.000 0.987 433 D CA 1.256 55.382 54.000 0.210 0.000 0.829 433 D CB -0.298 40.569 40.800 0.112 0.000 0.961 433 D HN 0.439 nan 8.370 nan 0.000 0.460 434 E N -0.568 119.715 120.200 0.138 0.000 2.110 434 E HA -0.192 4.162 4.350 0.007 0.000 0.193 434 E C 1.955 178.592 176.600 0.062 0.000 0.988 434 E CA 0.732 57.187 56.400 0.091 0.000 0.804 434 E CB -0.082 29.619 29.700 0.002 0.000 0.745 434 E HN 0.393 nan 8.360 nan 0.000 0.458 435 Y N -0.140 120.222 120.300 0.104 0.000 2.181 435 Y HA -0.254 4.300 4.550 0.007 0.000 0.288 435 Y C 2.571 178.457 175.900 -0.024 0.000 1.146 435 Y CA 1.644 59.750 58.100 0.010 0.000 1.164 435 Y CB -0.106 38.322 38.460 -0.053 0.000 0.982 435 Y HN 0.246 nan 8.280 nan 0.000 0.515 436 H N -1.253 117.973 119.070 0.259 0.000 2.389 436 H HA -0.075 4.485 4.556 0.007 0.000 0.299 436 H C 2.316 177.711 175.328 0.111 0.000 1.081 436 H CA 1.144 57.285 56.048 0.156 0.000 1.345 436 H CB -0.368 29.461 29.762 0.111 0.000 1.393 436 H HN 0.398 nan 8.280 nan 0.000 0.520 437 A N 1.151 124.115 122.820 0.240 0.000 2.019 437 A HA -0.032 4.292 4.320 0.007 0.000 0.219 437 A C 2.564 180.264 177.584 0.194 0.000 1.164 437 A CA 1.275 53.444 52.037 0.221 0.000 0.644 437 A CB -0.518 18.631 19.000 0.247 0.000 0.805 437 A HN 0.417 nan 8.150 nan 0.000 0.449 438 A N -0.338 122.472 122.820 -0.017 0.000 2.168 438 A HA 0.050 4.374 4.320 0.007 0.000 0.215 438 A C 2.133 179.800 177.584 0.139 0.000 1.152 438 A CA 1.818 53.654 52.037 -0.335 0.000 0.716 438 A CB -0.948 17.828 19.000 -0.372 0.000 0.794 438 A HN 0.712 nan 8.150 nan 0.000 0.465 439 T N -2.747 111.880 114.554 0.123 0.000 3.100 439 T HA 0.216 4.571 4.350 0.007 0.000 0.253 439 T C 0.760 175.553 174.700 0.154 0.000 1.118 439 T CA -0.125 62.041 62.100 0.109 0.000 1.058 439 T CB -0.108 68.772 68.868 0.020 0.000 0.953 439 T HN 0.409 nan 8.240 nan 0.000 0.515 440 R N 1.206 121.832 120.500 0.211 0.000 2.589 440 R HA 0.420 4.764 4.340 0.007 0.000 0.293 440 R C -2.169 174.313 176.300 0.302 0.000 0.963 440 R CA -2.471 53.749 56.100 0.201 0.000 0.905 440 R CB 1.244 31.632 30.300 0.147 0.000 1.144 440 R HN -0.088 nan 8.270 nan 0.000 0.459 441 P HA -0.193 nan 4.420 nan 0.000 0.219 441 P C 0.383 177.818 177.300 0.226 0.000 1.146 441 P CA 1.255 64.522 63.100 0.278 0.000 0.808 441 P CB 0.138 31.945 31.700 0.179 0.000 0.779 442 D N -1.960 118.528 120.400 0.147 0.000 2.352 442 D HA -0.167 4.477 4.640 0.007 0.000 0.232 442 D C 1.577 177.898 176.300 0.035 0.000 1.055 442 D CA -0.084 53.960 54.000 0.072 0.000 0.891 442 D CB -1.188 39.631 40.800 0.031 0.000 0.897 442 D HN 0.175 nan 8.370 nan 0.000 0.529 443 Y N 1.131 121.365 120.300 -0.110 0.000 2.241 443 Y HA -0.001 4.553 4.550 0.006 0.000 0.286 443 Y C 0.505 176.215 175.900 -0.317 0.000 1.166 443 Y CA 1.032 58.950 58.100 -0.305 0.000 1.203 443 Y CB 0.056 38.111 38.460 -0.675 0.000 0.977 443 Y HN -0.052 nan 8.280 nan 0.000 0.529 444 I N 0.185 120.663 120.570 -0.153 0.000 2.362 444 I HA 0.260 4.434 4.170 0.007 0.000 0.289 444 I C 0.961 177.089 176.117 0.020 0.000 0.994 444 I CA 0.123 61.382 61.300 -0.069 0.000 1.158 444 I CB 1.484 39.529 38.000 0.076 0.000 1.315 444 I HN 0.104 nan 8.210 nan 0.000 0.451 445 S N 6.319 121.985 115.700 -0.056 0.000 3.033 445 S HA 0.202 4.676 4.470 0.007 0.000 0.258 445 S C -0.436 173.870 174.600 -0.490 0.000 1.207 445 S CA 0.015 58.069 58.200 -0.243 0.000 1.248 445 S CB -0.437 62.560 63.200 -0.338 0.000 0.932 445 S HN 0.579 nan 8.310 nan 0.000 0.472 446 W N 0.000 121.304 121.300 0.007 0.000 2.388 446 W HA 0.000 4.662 4.660 0.004 0.000 0.303 446 W CA 0.000 57.359 57.345 0.023 0.000 1.226 446 W CB 0.000 29.473 29.460 0.022 0.000 1.126 446 W HN 0.000 nan 8.180 nan 0.000 0.535