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 3m3r_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 D N 1.278 121.680 120.400 0.004 0.000 2.172 2 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 2 D C 2.184 178.487 176.300 0.004 0.000 0.999 2 D CA 2.192 56.194 54.000 0.004 0.000 0.856 2 D CB -0.074 40.727 40.800 0.001 0.000 0.934 2 D HN 0.775 nan 8.370 nan 0.000 0.453 3 S N 0.498 116.201 115.700 0.004 0.000 2.447 3 S HA -0.122 4.348 4.470 -0.001 0.000 0.233 3 S C 1.360 175.964 174.600 0.005 0.000 1.006 3 S CA 0.719 58.921 58.200 0.004 0.000 0.957 3 S CB 0.049 63.252 63.200 0.004 0.000 0.773 3 S HN 0.072 nan 8.310 nan 0.000 0.507 4 D N 2.186 122.590 120.400 0.007 0.000 2.269 4 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 4 D C 1.442 177.746 176.300 0.007 0.000 0.963 4 D CA 0.996 55.000 54.000 0.007 0.000 0.864 4 D CB -0.106 40.700 40.800 0.009 0.000 0.936 4 D HN 0.763 nan 8.370 nan 0.000 0.505 5 I N -2.547 118.027 120.570 0.006 0.000 3.762 5 I HA 0.249 4.418 4.170 -0.001 0.000 0.333 5 I C -0.790 175.330 176.117 0.005 0.000 1.566 5 I CA -0.518 60.786 61.300 0.006 0.000 1.129 5 I CB -0.435 37.569 38.000 0.007 0.000 1.218 5 I HN -0.306 nan 8.210 nan 0.000 0.456 6 N N 1.386 120.089 118.700 0.005 0.000 2.725 6 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 6 N C -0.550 174.962 175.510 0.004 0.000 1.103 6 N CA 0.873 53.925 53.050 0.004 0.000 0.707 6 N CB -1.412 37.078 38.487 0.004 0.000 1.043 6 N HN 0.587 nan 8.380 nan 0.000 0.553 7 I N 0.160 120.733 120.570 0.004 0.000 2.441 7 I HA 0.155 4.325 4.170 -0.001 0.000 0.295 7 I C 0.734 176.853 176.117 0.002 0.000 0.994 7 I CA -0.990 60.312 61.300 0.003 0.000 1.144 7 I CB 1.664 39.666 38.000 0.004 0.000 1.314 7 I HN 0.041 nan 8.210 nan 0.000 0.445 8 K N 4.366 124.767 120.400 0.002 0.000 2.491 8 K HA 0.014 4.334 4.320 -0.001 0.000 0.279 8 K C -0.254 176.345 176.600 -0.000 0.000 1.026 8 K CA 0.148 56.435 56.287 0.001 0.000 1.070 8 K CB 0.379 32.880 32.500 0.001 0.000 0.887 8 K HN 0.585 nan 8.250 nan 0.000 0.481 9 T N 3.322 117.875 114.554 -0.001 0.000 2.905 9 T HA 0.080 4.429 4.350 -0.001 0.000 0.299 9 T C 1.167 175.864 174.700 -0.005 0.000 1.024 9 T CA 1.119 63.217 62.100 -0.003 0.000 1.151 9 T CB 0.391 69.257 68.868 -0.003 0.000 0.987 9 T HN 0.881 nan 8.240 nan 0.000 0.535 10 G N 3.152 111.947 108.800 -0.008 0.000 2.225 10 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.254 10 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.254 10 G C 1.200 176.094 174.900 -0.011 0.000 0.988 10 G CA 0.539 45.632 45.100 -0.012 0.000 0.625 10 G HN 0.743 nan 8.290 nan 0.000 0.527 11 T N 1.002 115.553 114.554 -0.006 0.000 2.778 11 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 11 T C 2.469 177.166 174.700 -0.004 0.000 1.050 11 T CA 2.766 64.864 62.100 -0.003 0.000 1.137 11 T CB -0.430 68.439 68.868 0.000 0.000 0.860 11 T HN 1.194 nan 8.240 nan 0.000 0.468 12 T N -1.064 113.486 114.554 -0.007 0.000 3.086 12 T HA 0.148 4.498 4.350 -0.001 0.000 0.250 12 T C 0.125 174.809 174.700 -0.026 0.000 1.074 12 T CA -0.473 61.622 62.100 -0.008 0.000 0.988 12 T CB 0.021 68.888 68.868 -0.001 0.000 0.988 12 T HN 0.050 nan 8.240 nan 0.000 0.530 13 D N 1.330 121.711 120.400 -0.032 0.000 2.339 13 D HA 0.409 5.049 4.640 -0.001 0.000 0.245 13 D C 0.142 176.400 176.300 -0.069 0.000 1.115 13 D CA -0.417 53.552 54.000 -0.052 0.000 0.917 13 D CB 1.157 41.933 40.800 -0.041 0.000 1.192 13 D HN 0.318 nan 8.370 nan 0.000 0.428 14 I N -0.021 120.482 120.570 -0.111 0.000 2.577 14 I HA 0.383 4.552 4.170 -0.001 0.000 0.300 14 I C 1.459 177.534 176.117 -0.071 0.000 0.990 14 I CA 0.192 61.409 61.300 -0.139 0.000 1.283 14 I CB 1.534 39.358 38.000 -0.294 0.000 1.411 14 I HN 0.643 nan 8.210 nan 0.000 0.515 15 G N 2.806 111.581 108.800 -0.041 0.000 2.255 15 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.196 15 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.196 15 G C 0.199 175.103 174.900 0.006 0.000 0.998 15 G CA 0.004 45.100 45.100 -0.007 0.000 0.656 15 G HN 0.762 nan 8.290 nan 0.000 0.490 16 S N 0.792 116.493 115.700 0.002 0.000 2.580 16 S HA 0.460 4.929 4.470 -0.001 0.000 0.274 16 S C 0.856 175.465 174.600 0.015 0.000 1.329 16 S CA 0.613 58.818 58.200 0.008 0.000 1.036 16 S CB 0.963 64.165 63.200 0.004 0.000 0.919 16 S HN 0.906 nan 8.310 nan 0.000 0.515 17 N N 0.266 118.975 118.700 0.016 0.000 2.727 17 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 17 N C -0.901 174.624 175.510 0.025 0.000 1.048 17 N CA 1.364 54.426 53.050 0.019 0.000 0.714 17 N CB -1.817 36.681 38.487 0.018 0.000 0.959 17 N HN 0.801 nan 8.380 nan 0.000 0.544 18 T N 0.078 114.650 114.554 0.029 0.000 2.886 18 T HA 0.304 4.653 4.350 -0.001 0.000 0.292 18 T C 0.105 174.829 174.700 0.040 0.000 1.012 18 T CA -0.369 61.755 62.100 0.039 0.000 0.982 18 T CB 2.309 71.206 68.868 0.048 0.000 1.018 18 T HN -0.086 nan 8.240 nan 0.000 0.451 19 T N 2.928 117.508 114.554 0.043 0.000 2.729 19 T HA 0.429 4.778 4.350 -0.001 0.000 0.296 19 T C 0.179 174.914 174.700 0.058 0.000 0.928 19 T CA -0.351 61.773 62.100 0.041 0.000 1.045 19 T CB 0.320 69.208 68.868 0.033 0.000 0.902 19 T HN 0.337 nan 8.240 nan 0.000 0.500 20 V N 5.599 125.549 119.914 0.060 0.000 2.439 20 V HA 0.394 4.514 4.120 -0.001 0.000 0.282 20 V C 0.202 176.343 176.094 0.079 0.000 1.039 20 V CA -0.868 61.481 62.300 0.081 0.000 0.913 20 V CB 1.304 33.168 31.823 0.069 0.000 0.983 20 V HN 0.608 nan 8.190 nan 0.000 0.460 21 K N 3.663 124.139 120.400 0.127 0.000 2.240 21 K HA 0.576 4.895 4.320 -0.001 0.000 0.271 21 K C 0.072 176.753 176.600 0.135 0.000 1.018 21 K CA -0.246 56.118 56.287 0.129 0.000 0.874 21 K CB 1.846 34.430 32.500 0.139 0.000 1.098 21 K HN 0.948 nan 8.250 nan 0.000 0.458 22 T N -1.326 113.201 114.554 -0.045 0.000 2.926 22 T HA 0.884 5.234 4.350 -0.001 0.000 0.289 22 T C 0.188 174.497 174.700 -0.651 0.000 1.054 22 T CA -1.029 60.844 62.100 -0.378 0.000 1.015 22 T CB 2.313 70.992 68.868 -0.315 0.000 1.167 22 T HN 0.504 nan 8.240 nan 0.000 0.526 23 G N -0.222 107.755 108.800 -1.371 0.000 2.673 23 G HA2 0.548 4.507 3.960 -0.001 0.000 0.292 23 G HA3 0.548 4.507 3.960 -0.001 0.000 0.292 23 G C -2.249 172.195 174.900 -0.760 0.000 1.450 23 G CA -0.667 43.737 45.100 -1.160 0.000 0.837 23 G HN 0.736 nan 8.290 nan 0.000 0.505 24 D N 0.083 120.357 120.400 -0.210 0.000 2.649 24 D HA 0.556 5.196 4.640 -0.001 0.000 0.249 24 D C -1.155 175.193 176.300 0.080 0.000 1.112 24 D CA -0.319 53.684 54.000 0.005 0.000 0.850 24 D CB 2.456 43.300 40.800 0.073 0.000 1.399 24 D HN 0.055 nan 8.370 nan 0.000 0.503 25 L N 3.176 124.465 121.223 0.109 0.000 2.446 25 L HA 0.352 4.691 4.340 -0.001 0.000 0.268 25 L C -0.558 176.370 176.870 0.097 0.000 0.975 25 L CA -0.835 54.093 54.840 0.147 0.000 0.848 25 L CB 1.629 43.835 42.059 0.245 0.000 1.225 25 L HN 0.122 nan 8.230 nan 0.000 0.410 26 V N 2.294 122.248 119.914 0.067 0.000 2.513 26 V HA 0.805 4.924 4.120 -0.001 0.000 0.299 26 V C 0.050 176.153 176.094 0.015 0.000 1.035 26 V CA -0.387 61.914 62.300 0.002 0.000 0.889 26 V CB 2.120 33.961 31.823 0.030 0.000 0.988 26 V HN 0.782 nan 8.190 nan 0.000 0.440 27 T N 3.737 118.265 114.554 -0.043 0.000 2.916 27 T HA 0.477 4.826 4.350 -0.001 0.000 0.298 27 T C -1.549 173.160 174.700 0.015 0.000 1.031 27 T CA -0.412 61.681 62.100 -0.012 0.000 0.993 27 T CB 1.416 70.249 68.868 -0.058 0.000 1.045 27 T HN 0.582 nan 8.240 nan 0.000 0.454 28 Y N 2.671 122.958 120.300 -0.022 0.000 2.326 28 Y HA 0.416 4.966 4.550 -0.001 0.000 0.331 28 Y C -0.603 175.299 175.900 0.002 0.000 0.962 28 Y CA -0.903 57.208 58.100 0.019 0.000 1.167 28 Y CB 0.953 39.464 38.460 0.085 0.000 1.148 28 Y HN 0.521 nan 8.280 nan 0.000 0.463 29 D N 6.179 126.170 120.400 -0.682 0.000 2.393 29 D HA 0.128 4.767 4.640 -0.001 0.000 0.232 29 D C 0.399 176.251 176.300 -0.746 0.000 1.192 29 D CA 0.122 53.820 54.000 -0.505 0.000 0.882 29 D CB 1.102 41.722 40.800 -0.300 0.000 1.038 29 D HN 0.757 nan 8.370 nan 0.000 0.499 30 K N 2.602 122.746 120.400 -0.427 0.000 2.026 30 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 30 K C 1.665 178.209 176.600 -0.093 0.000 1.048 30 K CA 0.919 57.124 56.287 -0.136 0.000 0.929 30 K CB 0.165 32.727 32.500 0.104 0.000 0.713 30 K HN 0.491 nan 8.250 nan 0.000 0.439 31 E N 1.053 121.203 120.200 -0.083 0.000 2.058 31 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 31 E C 1.286 177.851 176.600 -0.059 0.000 0.997 31 E CA 1.154 57.523 56.400 -0.052 0.000 0.801 31 E CB 0.111 29.785 29.700 -0.043 0.000 0.746 31 E HN 0.249 nan 8.360 nan 0.000 0.450 32 N N -0.321 118.326 118.700 -0.088 0.000 2.336 32 N HA 0.030 4.769 4.740 -0.001 0.000 0.189 32 N C 0.193 175.676 175.510 -0.045 0.000 1.113 32 N CA 0.826 53.845 53.050 -0.053 0.000 0.858 32 N CB 0.951 39.419 38.487 -0.032 0.000 0.970 32 N HN 0.259 nan 8.380 nan 0.000 0.471 33 G N 1.785 110.525 108.800 -0.100 0.000 2.372 33 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.297 33 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.297 33 G C -0.241 174.665 174.900 0.010 0.000 1.005 33 G CA 0.270 45.359 45.100 -0.018 0.000 1.173 33 G HN 0.243 nan 8.290 nan 0.000 0.511 34 M N 0.767 120.257 119.600 -0.183 0.000 2.213 34 M HA 0.270 4.750 4.480 -0.001 0.000 0.286 34 M C -0.242 176.053 176.300 -0.008 0.000 1.008 34 M CA -0.715 54.579 55.300 -0.010 0.000 0.937 34 M CB 2.254 34.862 32.600 0.014 0.000 1.600 34 M HN 0.401 nan 8.290 nan 0.000 0.450 35 H N 4.633 123.795 119.070 0.153 0.000 2.690 35 H HA 0.366 4.922 4.556 -0.001 0.000 0.289 35 H C -1.263 174.088 175.328 0.038 0.000 1.089 35 H CA -0.246 55.934 56.048 0.221 0.000 1.299 35 H CB 0.796 30.683 29.762 0.208 0.000 1.405 35 H HN 0.622 nan 8.280 nan 0.000 0.463 36 K N 5.037 125.209 120.400 -0.381 0.000 2.265 36 K HA 0.245 4.564 4.320 -0.001 0.000 0.267 36 K C -0.330 176.029 176.600 -0.402 0.000 0.994 36 K CA -0.913 55.053 56.287 -0.536 0.000 0.860 36 K CB 1.930 33.957 32.500 -0.788 0.000 1.099 36 K HN 0.358 nan 8.250 nan 0.000 0.448 37 K N 3.271 123.521 120.400 -0.249 0.000 2.397 37 K HA 0.345 4.664 4.320 -0.001 0.000 0.253 37 K C -1.447 175.148 176.600 -0.008 0.000 0.932 37 K CA -0.688 55.519 56.287 -0.133 0.000 0.795 37 K CB 1.955 34.374 32.500 -0.135 0.000 1.159 37 K HN 0.365 nan 8.250 nan 0.000 0.424 38 V N 5.352 125.268 119.914 0.004 0.000 2.459 38 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 38 V C -0.848 175.292 176.094 0.078 0.000 1.029 38 V CA -0.862 61.435 62.300 -0.006 0.000 0.874 38 V CB 1.223 32.916 31.823 -0.215 0.000 0.985 38 V HN 0.664 nan 8.190 nan 0.000 0.438 39 F N 7.861 127.777 119.950 -0.057 0.000 2.460 39 F HA 0.716 5.242 4.527 -0.001 0.000 0.341 39 F C -0.635 175.123 175.800 -0.070 0.000 1.130 39 F CA -0.957 56.981 58.000 -0.103 0.000 0.962 39 F CB 0.962 39.901 39.000 -0.101 0.000 1.171 39 F HN 0.569 nan 8.300 nan 0.000 0.436 40 Y N 1.816 121.655 120.300 -0.768 0.000 2.587 40 Y HA 0.870 5.419 4.550 -0.001 0.000 0.337 40 Y C -1.162 174.298 175.900 -0.732 0.000 1.065 40 Y CA -1.500 56.211 58.100 -0.649 0.000 1.126 40 Y CB 1.789 39.935 38.460 -0.524 0.000 1.279 40 Y HN 0.390 nan 8.280 nan 0.000 0.489 41 S N 1.907 117.432 115.700 -0.293 0.000 2.649 41 S HA 0.439 4.908 4.470 -0.001 0.000 0.274 41 S C -1.648 172.894 174.600 -0.096 0.000 1.176 41 S CA -0.665 57.429 58.200 -0.177 0.000 0.988 41 S CB 0.317 63.428 63.200 -0.149 0.000 1.071 41 S HN 0.541 nan 8.310 nan 0.000 0.478 42 F N 2.710 122.697 119.950 0.061 0.000 2.411 42 F HA 0.523 5.049 4.527 -0.001 0.000 0.355 42 F C 0.312 176.167 175.800 0.090 0.000 1.117 42 F CA -0.546 57.501 58.000 0.078 0.000 1.139 42 F CB 0.647 39.686 39.000 0.064 0.000 1.120 42 F HN 0.387 nan 8.300 nan 0.000 0.493 43 I N 3.341 124.080 120.570 0.281 0.000 2.437 43 I HA 0.154 4.324 4.170 -0.001 0.000 0.279 43 I C -0.640 175.609 176.117 0.219 0.000 1.028 43 I CA -0.428 60.988 61.300 0.194 0.000 1.142 43 I CB 1.128 39.199 38.000 0.118 0.000 1.266 43 I HN 0.412 nan 8.210 nan 0.000 0.461 44 D N 5.475 125.994 120.400 0.198 0.000 2.638 44 D HA 0.047 4.686 4.640 -0.001 0.000 0.245 44 D C -0.248 176.126 176.300 0.124 0.000 1.176 44 D CA -0.282 53.823 54.000 0.175 0.000 0.996 44 D CB 0.277 41.173 40.800 0.161 0.000 1.012 44 D HN 0.292 nan 8.370 nan 0.000 0.515 45 D N 1.830 122.306 120.400 0.127 0.000 2.339 45 D HA 0.011 4.650 4.640 -0.001 0.000 0.256 45 D C 0.936 177.302 176.300 0.110 0.000 1.214 45 D CA -0.212 53.849 54.000 0.102 0.000 0.877 45 D CB 0.990 41.840 40.800 0.084 0.000 1.111 45 D HN 0.026 nan 8.370 nan 0.000 0.478 46 K N 2.839 123.284 120.400 0.075 0.000 2.442 46 K HA -0.024 4.295 4.320 -0.001 0.000 0.198 46 K C 0.613 177.249 176.600 0.059 0.000 1.042 46 K CA 0.341 56.663 56.287 0.059 0.000 0.958 46 K CB 0.108 32.633 32.500 0.041 0.000 0.766 46 K HN 0.419 nan 8.250 nan 0.000 0.474 47 N N 0.416 119.161 118.700 0.076 0.000 2.230 47 N HA -0.049 4.691 4.740 -0.001 0.000 0.202 47 N C -0.409 175.177 175.510 0.127 0.000 1.119 47 N CA 0.114 53.208 53.050 0.074 0.000 0.851 47 N CB 0.226 38.746 38.487 0.056 0.000 0.990 47 N HN 0.208 nan 8.380 nan 0.000 0.497 48 H N 0.936 120.012 119.070 0.011 0.000 2.499 48 H HA 0.233 4.788 4.556 -0.001 0.000 0.340 48 H C 1.172 176.500 175.328 0.000 0.000 1.148 48 H CA -0.733 55.320 56.048 0.008 0.000 1.215 48 H CB 0.923 30.694 29.762 0.016 0.000 1.529 48 H HN -0.018 nan 8.280 nan 0.000 0.510 49 N N 2.748 121.234 118.700 -0.357 0.000 2.550 49 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 49 N C -0.594 174.771 175.510 -0.241 0.000 1.110 49 N CA 0.650 53.548 53.050 -0.253 0.000 0.912 49 N CB 0.300 38.650 38.487 -0.229 0.000 0.968 49 N HN 0.463 nan 8.380 nan 0.000 0.448 50 K N -0.603 119.620 120.400 -0.295 0.000 2.533 50 K HA 0.335 4.655 4.320 -0.001 0.000 0.272 50 K C -0.770 175.819 176.600 -0.018 0.000 0.985 50 K CA -0.815 55.374 56.287 -0.164 0.000 0.876 50 K CB 2.257 34.640 32.500 -0.194 0.000 1.452 50 K HN -0.145 nan 8.250 nan 0.000 0.439 51 K N 1.075 121.447 120.400 -0.047 0.000 2.219 51 K HA 0.383 4.702 4.320 -0.001 0.000 0.258 51 K C -0.492 176.200 176.600 0.152 0.000 1.008 51 K CA -0.282 56.055 56.287 0.083 0.000 0.928 51 K CB 0.505 33.041 32.500 0.061 0.000 0.983 51 K HN 0.308 nan 8.250 nan 0.000 0.484 52 L N 2.430 123.864 121.223 0.351 0.000 2.422 52 L HA 0.452 4.791 4.340 -0.001 0.000 0.264 52 L C -1.623 175.504 176.870 0.428 0.000 0.984 52 L CA -1.208 53.846 54.840 0.357 0.000 0.819 52 L CB 1.951 44.148 42.059 0.230 0.000 1.330 52 L HN 0.432 nan 8.230 nan 0.000 0.410 53 L N 3.769 125.183 121.223 0.319 0.000 2.409 53 L HA 0.598 4.938 4.340 -0.001 0.000 0.272 53 L C -1.267 175.575 176.870 -0.047 0.000 0.980 53 L CA -0.336 54.466 54.840 -0.063 0.000 0.826 53 L CB 2.027 43.842 42.059 -0.406 0.000 1.268 53 L HN 0.219 nan 8.230 nan 0.000 0.407 54 V N 6.716 126.566 119.914 -0.106 0.000 2.347 54 V HA 0.484 4.604 4.120 -0.001 0.000 0.280 54 V C 0.016 176.067 176.094 -0.071 0.000 1.021 54 V CA -0.301 61.981 62.300 -0.030 0.000 0.847 54 V CB 1.383 33.210 31.823 0.008 0.000 0.990 54 V HN 0.601 nan 8.190 nan 0.000 0.444 55 I N 5.898 126.462 120.570 -0.010 0.000 2.354 55 I HA 0.490 4.660 4.170 -0.001 0.000 0.286 55 I C 0.228 176.387 176.117 0.071 0.000 1.007 55 I CA -0.447 60.845 61.300 -0.013 0.000 1.167 55 I CB 1.127 39.109 38.000 -0.030 0.000 1.320 55 I HN 0.438 nan 8.210 nan 0.000 0.458 56 R N 4.159 124.714 120.500 0.093 0.000 2.255 56 R HA 0.388 4.728 4.340 -0.001 0.000 0.326 56 R C -0.307 176.045 176.300 0.087 0.000 0.986 56 R CA -0.530 55.641 56.100 0.119 0.000 0.847 56 R CB 1.608 32.027 30.300 0.198 0.000 1.111 56 R HN 0.588 nan 8.270 nan 0.000 0.452 57 T N 0.592 115.179 114.554 0.056 0.000 2.749 57 T HA 0.429 4.778 4.350 -0.001 0.000 0.287 57 T C 0.110 174.783 174.700 -0.045 0.000 0.970 57 T CA -0.744 61.408 62.100 0.087 0.000 0.980 57 T CB 1.663 70.639 68.868 0.179 0.000 0.924 57 T HN 0.442 nan 8.240 nan 0.000 0.456 58 K N 1.820 122.229 120.400 0.014 0.000 1.908 58 K HA 0.829 5.148 4.320 -0.001 0.000 0.286 58 K C 0.809 177.414 176.600 0.009 0.000 0.951 58 K CA -0.685 55.541 56.287 -0.102 0.000 0.966 58 K CB 0.241 32.673 32.500 -0.113 0.000 3.230 58 K HN 0.908 nan 8.250 nan 0.000 1.118 59 G N 0.153 108.944 108.800 -0.016 0.000 2.542 59 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.235 59 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.235 59 G C -0.952 173.990 174.900 0.071 0.000 1.286 59 G CA -0.261 44.895 45.100 0.094 0.000 0.904 59 G HN 0.499 nan 8.290 nan 0.000 0.577 60 T N 0.023 114.678 114.554 0.168 0.000 3.193 60 T HA 0.536 4.885 4.350 -0.001 0.000 0.332 60 T C -0.339 174.442 174.700 0.136 0.000 1.208 60 T CA -0.408 61.717 62.100 0.041 0.000 1.080 60 T CB 1.423 70.292 68.868 0.000 0.000 1.180 60 T HN 0.761 nan 8.240 nan 0.000 0.469 61 I N 2.619 123.235 120.570 0.076 0.000 2.312 61 I HA 0.537 4.706 4.170 -0.001 0.000 0.290 61 I C 0.930 177.135 176.117 0.146 0.000 1.008 61 I CA -0.882 60.532 61.300 0.190 0.000 1.226 61 I CB 1.179 39.371 38.000 0.319 0.000 1.371 61 I HN 0.778 nan 8.210 nan 0.000 0.468 62 A N 4.737 127.670 122.820 0.188 0.000 2.531 62 A HA 0.331 4.651 4.320 -0.001 0.000 0.236 62 A C 1.413 179.170 177.584 0.290 0.000 1.062 62 A CA 0.472 52.616 52.037 0.178 0.000 0.760 62 A CB 0.252 19.348 19.000 0.160 0.000 0.995 62 A HN 0.964 nan 8.150 nan 0.000 0.501 63 G N -0.338 108.631 108.800 0.283 0.000 2.434 63 G HA2 0.032 3.991 3.960 -0.001 0.000 0.214 63 G HA3 0.032 3.991 3.960 -0.001 0.000 0.214 63 G C 0.563 175.644 174.900 0.302 0.000 1.202 63 G CA 0.840 46.192 45.100 0.421 0.000 0.788 63 G HN 1.023 nan 8.290 nan 0.000 0.539 64 Q N -1.822 118.107 119.800 0.216 0.000 2.493 64 Q HA -0.214 4.126 4.340 -0.001 0.000 0.278 64 Q C -0.682 175.410 176.000 0.152 0.000 1.198 64 Q CA 0.169 56.059 55.803 0.145 0.000 0.880 64 Q CB -2.085 26.706 28.738 0.088 0.000 1.260 64 Q HN 0.632 nan 8.270 nan 0.000 0.470 65 Y N 2.217 122.545 120.300 0.047 0.000 2.587 65 Y HA 0.279 4.828 4.550 -0.001 0.000 0.344 65 Y C 0.405 176.270 175.900 -0.058 0.000 1.061 65 Y CA 0.382 58.477 58.100 -0.009 0.000 1.370 65 Y CB 0.289 38.721 38.460 -0.046 0.000 1.163 65 Y HN 0.220 nan 8.280 nan 0.000 0.527 66 R N 3.397 123.807 120.500 -0.151 0.000 2.692 66 R HA 0.625 4.964 4.340 -0.001 0.000 0.269 66 R C -2.294 173.902 176.300 -0.174 0.000 1.030 66 R CA -1.105 54.932 56.100 -0.104 0.000 0.882 66 R CB 0.653 30.949 30.300 -0.007 0.000 1.250 66 R HN 0.314 nan 8.270 nan 0.000 0.465 67 V N 3.659 123.497 119.914 -0.128 0.000 2.405 67 V HA 0.105 4.225 4.120 -0.001 0.000 0.264 67 V C 0.094 176.176 176.094 -0.019 0.000 1.048 67 V CA -0.096 62.130 62.300 -0.123 0.000 0.966 67 V CB -0.012 31.798 31.823 -0.022 0.000 1.015 67 V HN 0.841 nan 8.190 nan 0.000 0.477 68 Y N 2.777 123.019 120.300 -0.097 0.000 2.535 68 Y HA 0.389 4.938 4.550 -0.001 0.000 0.266 68 Y C 0.983 176.878 175.900 -0.010 0.000 1.088 68 Y CA -0.221 57.832 58.100 -0.079 0.000 1.285 68 Y CB -0.076 38.286 38.460 -0.163 0.000 1.166 68 Y HN 0.512 nan 8.280 nan 0.000 0.525 69 S N 0.569 115.679 115.700 -0.985 0.000 2.503 69 S HA 0.602 5.071 4.470 -0.001 0.000 0.301 69 S C -0.844 173.609 174.600 -0.246 0.000 1.087 69 S CA -0.639 57.218 58.200 -0.572 0.000 1.042 69 S CB 2.586 65.353 63.200 -0.722 0.000 1.043 69 S HN 0.426 nan 8.310 nan 0.000 0.489 70 E N 0.898 121.036 120.200 -0.105 0.000 2.313 70 E HA 0.333 4.682 4.350 -0.001 0.000 0.280 70 E C -1.923 174.677 176.600 0.000 0.000 0.898 70 E CA -0.290 56.094 56.400 -0.026 0.000 0.803 70 E CB 1.185 30.880 29.700 -0.009 0.000 1.286 70 E HN 0.661 nan 8.360 nan 0.000 0.401 71 E N 2.826 123.040 120.200 0.023 0.000 2.873 71 E HA 0.467 4.816 4.350 -0.001 0.000 0.232 71 E C -0.118 176.510 176.600 0.046 0.000 1.123 71 E CA 0.165 56.584 56.400 0.033 0.000 0.809 71 E CB 1.462 31.185 29.700 0.038 0.000 1.366 71 E HN 0.838 nan 8.360 nan 0.000 0.400 72 G N 1.078 109.901 108.800 0.039 0.000 2.757 72 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.638 72 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.638 72 G C 0.606 175.538 174.900 0.052 0.000 1.344 72 G CA -0.372 44.752 45.100 0.041 0.000 0.855 72 G HN 0.590 nan 8.290 nan 0.000 0.537 73 A N -0.638 122.208 122.820 0.044 0.000 2.218 73 A HA 0.250 4.570 4.320 -0.001 0.000 0.209 73 A C 1.814 179.469 177.584 0.118 0.000 1.168 73 A CA 1.549 53.619 52.037 0.055 0.000 0.804 73 A CB -0.276 18.727 19.000 0.005 0.000 0.834 73 A HN 0.668 nan 8.150 nan 0.000 0.482 74 N N -0.844 117.929 118.700 0.122 0.000 2.392 74 N HA 0.055 4.795 4.740 -0.001 0.000 0.177 74 N C -0.111 175.585 175.510 0.311 0.000 1.066 74 N CA 0.444 53.608 53.050 0.190 0.000 0.895 74 N CB 0.228 38.809 38.487 0.157 0.000 0.988 74 N HN 0.290 nan 8.380 nan 0.000 0.457 75 K N 0.013 120.551 120.400 0.230 0.000 2.477 75 K HA 0.481 4.801 4.320 -0.001 0.000 0.255 75 K C -1.358 175.329 176.600 0.145 0.000 0.952 75 K CA -0.542 55.878 56.287 0.222 0.000 0.826 75 K CB 2.644 35.250 32.500 0.176 0.000 1.331 75 K HN -0.192 nan 8.250 nan 0.000 0.437 76 S N -0.211 115.580 115.700 0.152 0.000 2.552 76 S HA 0.671 5.141 4.470 -0.001 0.000 0.272 76 S C -1.618 173.136 174.600 0.258 0.000 1.150 76 S CA -0.622 57.672 58.200 0.157 0.000 0.849 76 S CB 1.623 64.943 63.200 0.200 0.000 1.113 76 S HN 0.753 nan 8.310 nan 0.000 0.458 77 G N 1.350 110.163 108.800 0.023 0.000 2.495 77 G HA2 0.670 4.630 3.960 -0.001 0.000 0.318 77 G HA3 0.670 4.630 3.960 -0.001 0.000 0.318 77 G C -1.796 173.016 174.900 -0.147 0.000 1.257 77 G CA -0.536 44.535 45.100 -0.048 0.000 0.962 77 G HN 0.782 nan 8.290 nan 0.000 0.483 78 L N 2.162 123.380 121.223 -0.008 0.000 2.349 78 L HA 0.840 5.180 4.340 -0.001 0.000 0.278 78 L C 0.160 177.128 176.870 0.163 0.000 0.996 78 L CA -0.698 53.980 54.840 -0.270 0.000 0.825 78 L CB 1.625 43.058 42.059 -1.044 0.000 1.243 78 L HN 0.705 nan 8.230 nan 0.000 0.412 79 A N 6.016 128.883 122.820 0.078 0.000 2.290 79 A HA 0.799 5.119 4.320 -0.001 0.000 0.310 79 A C -1.187 176.395 177.584 -0.003 0.000 1.202 79 A CA -0.489 51.554 52.037 0.011 0.000 0.837 79 A CB 0.405 19.164 19.000 -0.401 0.000 1.139 79 A HN 0.826 nan 8.150 nan 0.000 0.509 80 W N 2.126 123.360 121.300 -0.110 0.000 3.107 80 W HA 0.588 5.247 4.660 -0.001 0.000 0.331 80 W C -3.367 173.163 176.519 0.018 0.000 1.204 80 W CA -2.803 54.483 57.345 -0.098 0.000 1.184 80 W CB 1.127 30.453 29.460 -0.224 0.000 1.421 80 W HN 0.428 nan 8.180 nan 0.000 0.544 81 P HA 0.061 nan 4.420 nan 0.000 0.280 81 P C 0.686 177.917 177.300 -0.115 0.000 1.300 81 P CA 0.155 63.183 63.100 -0.121 0.000 0.785 81 P CB 1.260 32.917 31.700 -0.072 0.000 0.874 82 S N 2.747 118.144 115.700 -0.505 0.000 2.517 82 S HA 0.475 4.945 4.470 -0.001 0.000 0.214 82 S C 0.660 175.246 174.600 -0.023 0.000 0.991 82 S CA -0.122 57.870 58.200 -0.348 0.000 0.906 82 S CB 0.126 62.925 63.200 -0.667 0.000 0.789 82 S HN 0.623 nan 8.310 nan 0.000 0.513 83 A N 0.435 123.127 122.820 -0.213 0.000 2.577 83 A HA 0.697 5.017 4.320 -0.001 0.000 0.297 83 A C -1.744 175.607 177.584 -0.388 0.000 1.060 83 A CA -0.689 51.259 52.037 -0.148 0.000 0.697 83 A CB 0.711 19.681 19.000 -0.050 0.000 1.281 83 A HN 0.234 nan 8.150 nan 0.000 0.402 84 F N 1.062 121.059 119.950 0.079 0.000 2.520 84 F HA 0.717 5.243 4.527 -0.001 0.000 0.322 84 F C 0.390 176.231 175.800 0.068 0.000 1.103 84 F CA -0.230 57.804 58.000 0.057 0.000 0.926 84 F CB 2.656 41.636 39.000 -0.033 0.000 1.154 84 F HN 0.534 nan 8.300 nan 0.000 0.453 85 K N 1.688 122.256 120.400 0.279 0.000 2.508 85 K HA 0.845 5.164 4.320 -0.001 0.000 0.260 85 K C -1.824 174.884 176.600 0.180 0.000 0.949 85 K CA -1.019 55.396 56.287 0.213 0.000 0.834 85 K CB 3.280 35.861 32.500 0.135 0.000 1.365 85 K HN 0.321 nan 8.250 nan 0.000 0.437 86 V N 2.243 122.283 119.914 0.210 0.000 2.733 86 V HA 0.359 4.479 4.120 -0.001 0.000 0.306 86 V C -1.327 174.927 176.094 0.267 0.000 1.084 86 V CA -0.785 61.611 62.300 0.160 0.000 0.905 86 V CB 1.938 33.869 31.823 0.180 0.000 1.010 86 V HN 0.745 nan 8.190 nan 0.000 0.424 87 Q N 4.469 124.414 119.800 0.242 0.000 2.345 87 Q HA 0.776 5.115 4.340 -0.001 0.000 0.275 87 Q C -1.937 174.191 176.000 0.213 0.000 1.063 87 Q CA -0.899 55.020 55.803 0.194 0.000 0.819 87 Q CB 3.135 31.942 28.738 0.115 0.000 1.356 87 Q HN 0.508 nan 8.270 nan 0.000 0.418 88 L N 1.569 122.900 121.223 0.181 0.000 2.362 88 L HA 0.501 4.840 4.340 -0.001 0.000 0.275 88 L C -0.725 176.217 176.870 0.119 0.000 0.998 88 L CA -0.234 54.711 54.840 0.175 0.000 0.820 88 L CB 2.025 44.205 42.059 0.202 0.000 1.270 88 L HN 0.556 nan 8.230 nan 0.000 0.415 89 Q N 2.905 122.774 119.800 0.115 0.000 2.292 89 Q HA 0.624 4.963 4.340 -0.001 0.000 0.270 89 Q C -1.659 174.395 176.000 0.090 0.000 1.024 89 Q CA -0.567 55.288 55.803 0.087 0.000 0.768 89 Q CB 1.890 30.671 28.738 0.070 0.000 1.250 89 Q HN 0.582 nan 8.270 nan 0.000 0.447 90 L N 5.626 126.900 121.223 0.085 0.000 2.312 90 L HA 0.517 4.857 4.340 -0.001 0.000 0.281 90 L C -2.124 174.788 176.870 0.069 0.000 1.070 90 L CA -1.880 53.013 54.840 0.089 0.000 0.805 90 L CB 1.126 43.244 42.059 0.099 0.000 1.174 90 L HN 0.495 nan 8.230 nan 0.000 0.434 91 P HA 0.060 nan 4.420 nan 0.000 0.272 91 P C -0.290 177.038 177.300 0.046 0.000 1.230 91 P CA -0.216 62.914 63.100 0.051 0.000 0.788 91 P CB 0.657 32.387 31.700 0.049 0.000 0.949 92 D N 0.190 120.611 120.400 0.035 0.000 2.149 92 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 92 D C 1.675 177.992 176.300 0.029 0.000 0.990 92 D CA 1.189 55.206 54.000 0.029 0.000 0.839 92 D CB -0.314 40.499 40.800 0.021 0.000 0.948 92 D HN 0.480 nan 8.370 nan 0.000 0.460 93 N N 1.265 119.983 118.700 0.030 0.000 2.166 93 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 93 N C 0.213 175.744 175.510 0.034 0.000 1.019 93 N CA 0.768 53.835 53.050 0.029 0.000 0.856 93 N CB -0.447 38.057 38.487 0.029 0.000 0.993 93 N HN 0.100 nan 8.380 nan 0.000 0.426 94 E N 1.064 121.293 120.200 0.048 0.000 2.708 94 E HA -0.053 4.296 4.350 -0.001 0.000 0.260 94 E C 1.460 178.086 176.600 0.042 0.000 0.937 94 E CA 0.175 56.611 56.400 0.062 0.000 0.953 94 E CB 1.044 30.797 29.700 0.089 0.000 0.915 94 E HN 0.333 nan 8.360 nan 0.000 0.487 95 V N 0.245 120.176 119.914 0.028 0.000 3.235 95 V HA 0.176 4.296 4.120 -0.001 0.000 0.259 95 V C 0.988 177.072 176.094 -0.017 0.000 1.133 95 V CA 0.602 62.898 62.300 -0.005 0.000 1.128 95 V CB -0.360 31.444 31.823 -0.032 0.000 0.757 95 V HN 0.543 nan 8.190 nan 0.000 0.469 96 A N 0.803 123.630 122.820 0.012 0.000 2.466 96 A HA 0.494 4.814 4.320 -0.001 0.000 0.238 96 A C 0.125 177.742 177.584 0.054 0.000 1.074 96 A CA 0.151 52.201 52.037 0.022 0.000 0.774 96 A CB 0.039 19.152 19.000 0.188 0.000 1.015 96 A HN 0.746 nan 8.150 nan 0.000 0.498 97 Q N 0.363 120.193 119.800 0.050 0.000 2.397 97 Q HA 0.501 4.840 4.340 -0.001 0.000 0.275 97 Q C -1.162 174.896 176.000 0.097 0.000 1.090 97 Q CA -0.617 55.224 55.803 0.064 0.000 0.809 97 Q CB 2.417 31.174 28.738 0.032 0.000 1.362 97 Q HN 0.716 nan 8.270 nan 0.000 0.431 98 I N 1.393 122.030 120.570 0.112 0.000 2.452 98 I HA -0.024 4.145 4.170 -0.001 0.000 0.287 98 I C 0.902 177.093 176.117 0.124 0.000 1.079 98 I CA 0.476 61.864 61.300 0.147 0.000 1.387 98 I CB 1.079 39.184 38.000 0.176 0.000 1.404 98 I HN 0.724 nan 8.210 nan 0.000 0.522 99 S N 3.847 119.597 115.700 0.083 0.000 2.527 99 S HA 0.099 4.568 4.470 -0.001 0.000 0.227 99 S C 0.228 174.734 174.600 -0.156 0.000 1.059 99 S CA 0.269 58.473 58.200 0.007 0.000 0.919 99 S CB 0.273 63.488 63.200 0.025 0.000 0.805 99 S HN 0.773 nan 8.310 nan 0.000 0.500 100 D N -1.406 118.840 120.400 -0.257 0.000 2.643 100 D HA 0.517 5.156 4.640 -0.001 0.000 0.283 100 D C -1.854 174.096 176.300 -0.583 0.000 1.242 100 D CA -0.388 53.209 54.000 -0.671 0.000 0.863 100 D CB 1.695 42.329 40.800 -0.275 0.000 1.382 100 D HN 0.315 nan 8.370 nan 0.000 0.444 101 Y N -1.526 118.908 120.300 0.222 0.000 2.662 101 Y HA 0.614 5.164 4.550 -0.001 0.000 0.334 101 Y C -1.762 174.420 175.900 0.469 0.000 1.185 101 Y CA -1.267 57.050 58.100 0.362 0.000 1.074 101 Y CB 1.196 39.818 38.460 0.270 0.000 1.330 101 Y HN 0.356 nan 8.280 nan 0.000 0.458 102 Y N 2.450 123.117 120.300 0.611 0.000 2.480 102 Y HA 0.568 5.118 4.550 -0.001 0.000 0.329 102 Y C -3.025 173.094 175.900 0.365 0.000 1.127 102 Y CA -2.060 56.298 58.100 0.429 0.000 1.037 102 Y CB 2.859 41.457 38.460 0.229 0.000 1.320 102 Y HN 0.492 nan 8.280 nan 0.000 0.446 103 P HA 0.411 nan 4.420 nan 0.000 0.276 103 P C -1.152 176.168 177.300 0.032 0.000 1.261 103 P CA -0.209 62.556 63.100 -0.559 0.000 0.800 103 P CB 1.723 33.208 31.700 -0.358 0.000 1.066 104 R N -0.194 120.228 120.500 -0.130 0.000 3.029 104 R HA 0.454 4.793 4.340 -0.001 0.000 0.239 104 R C -0.047 176.244 176.300 -0.015 0.000 1.351 104 R CA -1.030 55.077 56.100 0.011 0.000 1.052 104 R CB 0.467 30.816 30.300 0.083 0.000 1.354 104 R HN 0.405 nan 8.270 nan 0.000 0.499 105 N N 1.103 119.793 118.700 -0.017 0.000 2.488 105 N HA 0.108 4.848 4.740 -0.001 0.000 0.274 105 N C -0.569 174.946 175.510 0.008 0.000 1.111 105 N CA 0.020 53.063 53.050 -0.011 0.000 0.974 105 N CB 1.437 39.906 38.487 -0.030 0.000 1.089 105 N HN 0.541 nan 8.380 nan 0.000 0.465 106 S N 0.969 116.678 115.700 0.016 0.000 2.621 106 S HA 0.573 5.042 4.470 -0.001 0.000 0.302 106 S C 0.198 174.811 174.600 0.022 0.000 1.093 106 S CA -0.942 57.274 58.200 0.027 0.000 1.017 106 S CB 1.122 64.345 63.200 0.038 0.000 1.077 106 S HN 0.390 nan 8.310 nan 0.000 0.517 107 I N 2.587 123.171 120.570 0.023 0.000 2.452 107 I HA 0.156 4.325 4.170 -0.001 0.000 0.287 107 I C -0.017 176.113 176.117 0.021 0.000 1.079 107 I CA -0.277 61.033 61.300 0.016 0.000 1.387 107 I CB 0.264 38.272 38.000 0.014 0.000 1.404 107 I HN 0.612 nan 8.210 nan 0.000 0.522 108 D N 4.860 125.270 120.400 0.016 0.000 2.329 108 D HA 0.335 4.975 4.640 -0.001 0.000 0.246 108 D C 0.341 176.653 176.300 0.020 0.000 1.111 108 D CA 0.038 54.054 54.000 0.025 0.000 0.941 108 D CB 1.523 42.336 40.800 0.021 0.000 1.169 108 D HN 0.562 nan 8.370 nan 0.000 0.441 109 T N -2.847 111.730 114.554 0.038 0.000 2.864 109 T HA 0.735 5.084 4.350 -0.001 0.000 0.289 109 T C -0.598 174.143 174.700 0.068 0.000 1.082 109 T CA -0.993 61.130 62.100 0.038 0.000 1.009 109 T CB 2.564 71.457 68.868 0.041 0.000 1.234 109 T HN 0.548 nan 8.240 nan 0.000 0.526 110 K N -0.080 120.366 120.400 0.076 0.000 2.551 110 K HA 0.545 4.864 4.320 -0.001 0.000 0.269 110 K C -1.529 175.157 176.600 0.145 0.000 0.949 110 K CA -0.931 55.442 56.287 0.143 0.000 0.849 110 K CB 2.212 34.765 32.500 0.088 0.000 1.411 110 K HN 0.689 nan 8.250 nan 0.000 0.432 111 E N 1.318 121.641 120.200 0.204 0.000 2.175 111 E HA 0.234 4.584 4.350 -0.001 0.000 0.278 111 E C -1.732 175.006 176.600 0.230 0.000 0.969 111 E CA -0.836 55.644 56.400 0.133 0.000 0.796 111 E CB 1.539 31.315 29.700 0.127 0.000 1.104 111 E HN 0.447 nan 8.360 nan 0.000 0.395 112 Y N 2.930 123.191 120.300 -0.064 0.000 2.361 112 Y HA 0.380 4.929 4.550 -0.001 0.000 0.337 112 Y C -1.562 174.298 175.900 -0.066 0.000 0.965 112 Y CA -0.932 57.204 58.100 0.061 0.000 1.091 112 Y CB 0.788 39.272 38.460 0.039 0.000 1.182 112 Y HN 0.374 nan 8.280 nan 0.000 0.450 113 F N 3.005 122.755 119.950 -0.335 0.000 2.482 113 F HA 0.587 5.113 4.527 -0.001 0.000 0.331 113 F C -0.105 175.557 175.800 -0.230 0.000 1.115 113 F CA -0.803 57.089 58.000 -0.181 0.000 0.955 113 F CB 2.088 41.002 39.000 -0.144 0.000 1.136 113 F HN 0.283 nan 8.300 nan 0.000 0.452 114 S N 1.404 117.191 115.700 0.146 0.000 2.519 114 S HA 0.719 5.188 4.470 -0.001 0.000 0.309 114 S C -0.592 174.013 174.600 0.009 0.000 1.100 114 S CA -0.681 57.603 58.200 0.141 0.000 1.059 114 S CB 1.571 64.961 63.200 0.317 0.000 1.008 114 S HN 0.553 nan 8.310 nan 0.000 0.478 115 T N 3.284 117.760 114.554 -0.130 0.000 2.848 115 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 115 T C -1.146 173.462 174.700 -0.154 0.000 0.995 115 T CA -0.473 61.559 62.100 -0.113 0.000 0.970 115 T CB 1.261 70.068 68.868 -0.102 0.000 0.976 115 T HN 0.412 nan 8.240 nan 0.000 0.441 116 L N 3.699 124.834 121.223 -0.146 0.000 2.356 116 L HA 0.792 5.132 4.340 -0.001 0.000 0.277 116 L C -0.664 176.046 176.870 -0.266 0.000 0.996 116 L CA 0.031 54.755 54.840 -0.194 0.000 0.822 116 L CB 1.698 43.632 42.059 -0.208 0.000 1.256 116 L HN 0.765 nan 8.230 nan 0.000 0.413 117 T N 1.974 116.388 114.554 -0.233 0.000 2.886 117 T HA 0.499 4.848 4.350 -0.001 0.000 0.292 117 T C -0.744 173.902 174.700 -0.090 0.000 1.012 117 T CA -0.427 61.550 62.100 -0.205 0.000 0.982 117 T CB 0.805 69.614 68.868 -0.099 0.000 1.018 117 T HN 0.396 nan 8.240 nan 0.000 0.451 118 Y N 0.413 120.702 120.300 -0.019 0.000 2.387 118 Y HA 0.637 5.187 4.550 0.000 0.000 0.330 118 Y C 0.930 176.811 175.900 -0.032 0.000 1.133 118 Y CA -1.104 56.978 58.100 -0.030 0.000 1.152 118 Y CB 2.197 40.664 38.460 0.011 0.000 1.215 118 Y HN 0.976 nan 8.280 nan 0.000 0.466 119 G N 3.122 111.970 108.800 0.079 0.000 2.704 119 G HA2 0.536 4.496 3.960 -0.001 0.000 0.280 119 G HA3 0.536 4.496 3.960 -0.001 0.000 0.280 119 G C -2.046 172.796 174.900 -0.096 0.000 1.499 119 G CA -0.301 44.809 45.100 0.017 0.000 1.146 119 G HN 0.349 nan 8.290 nan 0.000 0.558 120 F N 2.813 122.783 119.950 0.033 0.000 2.508 120 F HA 0.629 5.156 4.527 -0.001 0.000 0.325 120 F C 0.144 175.950 175.800 0.011 0.000 1.090 120 F CA -0.947 57.061 58.000 0.012 0.000 0.945 120 F CB 2.543 41.544 39.000 0.002 0.000 1.156 120 F HN 0.567 nan 8.300 nan 0.000 0.463 121 N N 1.277 120.141 118.700 0.274 0.000 2.396 121 N HA 0.622 5.361 4.740 -0.001 0.000 0.275 121 N C -0.959 174.625 175.510 0.123 0.000 1.218 121 N CA -0.659 52.479 53.050 0.146 0.000 0.812 121 N CB 1.899 40.437 38.487 0.085 0.000 1.592 121 N HN 0.689 nan 8.380 nan 0.000 0.480 122 G N -0.087 108.756 108.800 0.073 0.000 2.938 122 G HA2 0.620 4.579 3.960 -0.001 0.000 0.258 122 G HA3 0.620 4.579 3.960 -0.001 0.000 0.258 122 G C -1.041 173.881 174.900 0.036 0.000 1.356 122 G CA -0.550 44.580 45.100 0.049 0.000 1.052 122 G HN 0.845 nan 8.290 nan 0.000 0.550 123 N N -3.044 115.671 118.700 0.025 0.000 4.107 123 N HA 0.390 5.130 4.740 -0.001 0.000 0.213 123 N C -1.925 173.593 175.510 0.013 0.000 1.216 123 N CA -0.329 52.732 53.050 0.019 0.000 0.925 123 N CB 1.686 40.185 38.487 0.020 0.000 1.541 123 N HN 0.507 nan 8.380 nan 0.000 0.524 124 V N 1.436 121.356 119.914 0.010 0.000 2.752 124 V HA 0.543 4.663 4.120 -0.001 0.000 0.302 124 V C -0.520 175.577 176.094 0.006 0.000 1.133 124 V CA -0.551 61.754 62.300 0.007 0.000 0.919 124 V CB 1.728 33.554 31.823 0.005 0.000 1.026 124 V HN 0.788 nan 8.190 nan 0.000 0.429 125 T N 2.149 116.706 114.554 0.006 0.000 2.936 125 T HA 0.897 5.246 4.350 -0.001 0.000 0.282 125 T C 0.151 174.853 174.700 0.003 0.000 1.003 125 T CA -0.425 61.678 62.100 0.005 0.000 1.005 125 T CB 1.935 70.806 68.868 0.005 0.000 1.097 125 T HN 1.204 nan 8.240 nan 0.000 0.532 126 G N 1.064 109.865 108.800 0.003 0.000 2.717 126 G HA2 0.526 4.486 3.960 -0.001 0.000 0.300 126 G HA3 0.526 4.486 3.960 -0.001 0.000 0.300 126 G C -2.018 172.883 174.900 0.002 0.000 1.424 126 G CA -0.950 44.152 45.100 0.002 0.000 1.033 126 G HN 0.766 nan 8.290 nan 0.000 0.577 127 D N -0.100 120.301 120.400 0.002 0.000 2.414 127 D HA 0.474 5.114 4.640 -0.001 0.000 0.241 127 D C 0.548 176.848 176.300 0.001 0.000 1.008 127 D CA -0.788 53.213 54.000 0.001 0.000 1.001 127 D CB 1.427 42.227 40.800 0.001 0.000 1.277 127 D HN 0.295 nan 8.370 nan 0.000 0.538 128 D N -1.208 119.192 120.400 0.001 0.000 2.355 128 D HA -0.078 4.562 4.640 -0.001 0.000 0.253 128 D C 0.855 177.155 176.300 0.001 0.000 1.187 128 D CA 0.325 54.326 54.000 0.001 0.000 0.900 128 D CB -0.800 40.001 40.800 0.001 0.000 0.915 128 D HN 0.446 nan 8.370 nan 0.000 0.516 129 T N -5.915 108.640 114.554 0.001 0.000 3.043 129 T HA 0.456 4.806 4.350 -0.001 0.000 0.272 129 T C 1.544 176.244 174.700 0.001 0.000 0.990 129 T CA 0.216 62.317 62.100 0.001 0.000 0.897 129 T CB 0.503 69.372 68.868 0.001 0.000 1.111 129 T HN 0.305 nan 8.240 nan 0.000 0.529 130 G N 1.744 110.545 108.800 0.001 0.000 2.195 130 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.224 130 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.224 130 G C -0.066 174.834 174.900 0.001 0.000 0.990 130 G CA 0.021 45.121 45.100 0.001 0.000 0.639 130 G HN 0.833 nan 8.290 nan 0.000 0.514 131 K N 1.114 121.515 120.400 0.001 0.000 2.322 131 K HA 0.497 4.817 4.320 -0.001 0.000 0.283 131 K C 0.007 176.608 176.600 0.002 0.000 1.042 131 K CA -0.527 55.761 56.287 0.001 0.000 0.958 131 K CB 0.176 32.677 32.500 0.002 0.000 0.984 131 K HN 0.040 nan 8.250 nan 0.000 0.473 132 I N 4.329 124.900 120.570 0.002 0.000 2.330 132 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 132 I C 0.772 176.891 176.117 0.003 0.000 1.001 132 I CA -0.335 60.967 61.300 0.002 0.000 1.193 132 I CB 0.639 38.639 38.000 0.002 0.000 1.345 132 I HN 0.806 nan 8.210 nan 0.000 0.461 133 G N 3.654 112.456 108.800 0.003 0.000 2.521 133 G HA2 0.814 4.773 3.960 -0.001 0.000 0.323 133 G HA3 0.814 4.773 3.960 -0.001 0.000 0.323 133 G C -0.447 174.456 174.900 0.006 0.000 1.211 133 G CA -0.696 44.406 45.100 0.005 0.000 0.979 133 G HN 0.833 nan 8.290 nan 0.000 0.490 134 G N -1.616 107.188 108.800 0.007 0.000 2.667 134 G HA2 0.600 4.559 3.960 -0.001 0.000 0.294 134 G HA3 0.600 4.559 3.960 -0.001 0.000 0.294 134 G C -2.306 172.602 174.900 0.013 0.000 1.467 134 G CA -0.483 44.622 45.100 0.009 0.000 0.852 134 G HN 1.137 nan 8.290 nan 0.000 0.521 135 L N 0.405 121.639 121.223 0.017 0.000 2.505 135 L HA 0.822 5.162 4.340 -0.001 0.000 0.259 135 L C -1.409 175.482 176.870 0.035 0.000 0.952 135 L CA -0.712 54.142 54.840 0.023 0.000 0.840 135 L CB 2.020 44.091 42.059 0.021 0.000 1.358 135 L HN 0.565 nan 8.230 nan 0.000 0.409 136 I N 3.255 123.852 120.570 0.046 0.000 2.533 136 I HA 0.784 4.954 4.170 -0.001 0.000 0.290 136 I C -0.050 176.119 176.117 0.087 0.000 1.056 136 I CA -0.519 60.827 61.300 0.077 0.000 1.057 136 I CB 2.151 40.198 38.000 0.078 0.000 1.240 136 I HN 0.746 nan 8.210 nan 0.000 0.423 137 G N 3.751 112.619 108.800 0.114 0.000 2.659 137 G HA2 0.818 4.778 3.960 -0.001 0.000 0.296 137 G HA3 0.818 4.778 3.960 -0.001 0.000 0.296 137 G C -1.681 173.220 174.900 0.001 0.000 1.369 137 G CA -0.496 44.637 45.100 0.055 0.000 0.937 137 G HN 0.761 nan 8.290 nan 0.000 0.485 138 A N 0.648 123.366 122.820 -0.169 0.000 2.387 138 A HA 0.979 5.298 4.320 -0.001 0.000 0.303 138 A C -0.446 176.967 177.584 -0.284 0.000 1.145 138 A CA -0.630 51.108 52.037 -0.498 0.000 0.801 138 A CB 1.899 20.456 19.000 -0.739 0.000 1.342 138 A HN 1.746 nan 8.150 nan 0.000 0.440 139 N N -1.973 116.551 118.700 -0.294 0.000 2.710 139 N HA 0.526 5.266 4.740 -0.001 0.000 0.257 139 N C -1.703 173.756 175.510 -0.085 0.000 1.140 139 N CA -0.528 52.437 53.050 -0.141 0.000 0.953 139 N CB 1.338 39.775 38.487 -0.085 0.000 1.664 139 N HN 0.553 nan 8.380 nan 0.000 0.497 140 V N -0.139 119.754 119.914 -0.035 0.000 3.114 140 V HA 0.944 5.063 4.120 -0.001 0.000 0.308 140 V C -0.879 175.220 176.094 0.008 0.000 1.168 140 V CA -0.507 61.813 62.300 0.033 0.000 1.015 140 V CB 1.947 33.806 31.823 0.059 0.000 1.050 140 V HN 1.182 nan 8.190 nan 0.000 0.433 141 S N 1.879 117.582 115.700 0.004 0.000 2.560 141 S HA 0.773 5.242 4.470 -0.001 0.000 0.283 141 S C -1.609 172.956 174.600 -0.059 0.000 1.141 141 S CA -0.599 57.585 58.200 -0.027 0.000 0.902 141 S CB 1.484 64.660 63.200 -0.039 0.000 1.104 141 S HN 0.450 nan 8.310 nan 0.000 0.454 142 I N 1.832 122.360 120.570 -0.070 0.000 2.493 142 I HA 0.850 5.020 4.170 -0.001 0.000 0.298 142 I C 0.687 176.677 176.117 -0.211 0.000 0.998 142 I CA 0.035 61.251 61.300 -0.140 0.000 1.137 142 I CB 1.811 39.759 38.000 -0.088 0.000 1.310 142 I HN 1.087 nan 8.210 nan 0.000 0.445 143 G N 3.984 112.567 108.800 -0.362 0.000 2.619 143 G HA2 0.674 4.634 3.960 -0.001 0.000 0.296 143 G HA3 0.674 4.634 3.960 -0.001 0.000 0.296 143 G C -1.545 172.998 174.900 -0.596 0.000 1.334 143 G CA -0.346 44.548 45.100 -0.344 0.000 0.934 143 G HN 0.500 nan 8.290 nan 0.000 0.476 144 H N -0.092 118.929 119.070 -0.082 0.000 2.856 144 H HA 0.512 5.067 4.556 -0.001 0.000 0.355 144 H C -0.985 174.219 175.328 -0.207 0.000 1.079 144 H CA -0.355 55.584 56.048 -0.183 0.000 1.240 144 H CB 2.412 32.100 29.762 -0.124 0.000 1.701 144 H HN 0.424 nan 8.280 nan 0.000 0.527 145 T N 3.501 117.963 114.554 -0.153 0.000 2.824 145 T HA 0.296 4.645 4.350 -0.001 0.000 0.282 145 T C -0.424 174.269 174.700 -0.012 0.000 0.993 145 T CA -0.612 61.405 62.100 -0.138 0.000 0.967 145 T CB 1.474 70.113 68.868 -0.381 0.000 0.960 145 T HN 0.184 nan 8.240 nan 0.000 0.441 146 L N 3.762 125.030 121.223 0.074 0.000 2.307 146 L HA 0.695 5.035 4.340 -0.001 0.000 0.284 146 L C -0.416 176.620 176.870 0.276 0.000 1.023 146 L CA -0.307 54.687 54.840 0.257 0.000 0.810 146 L CB 1.048 43.296 42.059 0.315 0.000 1.231 146 L HN 0.512 nan 8.230 nan 0.000 0.423 147 K N 4.516 125.139 120.400 0.372 0.000 2.443 147 K HA 0.613 4.932 4.320 -0.001 0.000 0.252 147 K C -2.031 174.761 176.600 0.320 0.000 0.933 147 K CA -0.567 55.855 56.287 0.224 0.000 0.792 147 K CB 1.604 34.250 32.500 0.244 0.000 1.185 147 K HN 0.612 nan 8.250 nan 0.000 0.425 148 Y N -0.944 119.402 120.300 0.076 0.000 2.624 148 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 148 Y C -1.415 174.508 175.900 0.039 0.000 1.155 148 Y CA -1.347 56.789 58.100 0.059 0.000 1.046 148 Y CB 0.603 39.095 38.460 0.053 0.000 1.316 148 Y HN 0.052 nan 8.280 nan 0.000 0.457 149 V N 2.314 122.314 119.914 0.143 0.000 2.509 149 V HA 0.407 4.527 4.120 -0.001 0.000 0.284 149 V C -0.599 175.562 176.094 0.111 0.000 1.047 149 V CA -0.536 61.804 62.300 0.067 0.000 0.952 149 V CB 1.270 33.135 31.823 0.070 0.000 0.988 149 V HN 0.792 nan 8.190 nan 0.000 0.469 150 Q N 5.450 125.280 119.800 0.050 0.000 2.347 150 Q HA 0.385 4.724 4.340 -0.001 0.000 0.265 150 Q C -2.468 173.543 176.000 0.019 0.000 1.024 150 Q CA -1.552 54.285 55.803 0.057 0.000 0.731 150 Q CB 2.312 31.075 28.738 0.041 0.000 1.245 150 Q HN 0.603 nan 8.270 nan 0.000 0.472 151 P HA 0.059 nan 4.420 nan 0.000 0.271 151 P C -0.325 176.967 177.300 -0.014 0.000 1.218 151 P CA -0.201 62.923 63.100 0.041 0.000 0.780 151 P CB 1.278 33.023 31.700 0.075 0.000 0.901 152 D N 0.438 120.853 120.400 0.025 0.000 2.144 152 D HA -0.033 4.607 4.640 -0.001 0.000 0.199 152 D C 0.238 176.379 176.300 -0.264 0.000 0.984 152 D CA 1.511 55.460 54.000 -0.085 0.000 0.834 152 D CB -0.172 40.721 40.800 0.156 0.000 0.955 152 D HN 0.352 nan 8.370 nan 0.000 0.465 153 F N -0.449 119.474 119.950 -0.046 0.000 2.563 153 F HA 0.380 4.906 4.527 -0.001 0.000 0.316 153 F C 0.167 175.972 175.800 0.008 0.000 1.076 153 F CA -1.044 56.955 58.000 -0.002 0.000 0.921 153 F CB 1.938 40.997 39.000 0.099 0.000 1.209 153 F HN -0.577 nan 8.300 nan 0.000 0.462 154 K N 1.188 121.702 120.400 0.190 0.000 2.206 154 K HA 0.505 4.824 4.320 -0.001 0.000 0.264 154 K C -1.025 175.657 176.600 0.137 0.000 0.967 154 K CA -0.744 55.618 56.287 0.125 0.000 0.844 154 K CB 1.817 34.356 32.500 0.066 0.000 1.099 154 K HN 0.483 nan 8.250 nan 0.000 0.441 155 T N 3.841 118.469 114.554 0.123 0.000 2.733 155 T HA 0.422 4.771 4.350 -0.001 0.000 0.294 155 T C 0.013 174.775 174.700 0.103 0.000 0.956 155 T CA -0.395 61.783 62.100 0.131 0.000 0.987 155 T CB 0.038 69.014 68.868 0.179 0.000 0.920 155 T HN 0.330 nan 8.240 nan 0.000 0.470 156 I N 3.326 123.944 120.570 0.081 0.000 2.509 156 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 156 I C -0.678 175.395 176.117 -0.075 0.000 1.020 156 I CA -1.268 60.039 61.300 0.012 0.000 1.088 156 I CB 2.135 40.126 38.000 -0.015 0.000 1.267 156 I HN 0.374 nan 8.210 nan 0.000 0.430 157 L N 6.181 127.291 121.223 -0.189 0.000 2.265 157 L HA 0.367 4.707 4.340 -0.001 0.000 0.288 157 L C -0.074 176.526 176.870 -0.450 0.000 1.058 157 L CA 0.237 54.752 54.840 -0.540 0.000 0.809 157 L CB 0.443 42.221 42.059 -0.469 0.000 1.179 157 L HN 0.492 nan 8.230 nan 0.000 0.429 158 E N 3.211 123.099 120.200 -0.520 0.000 2.331 158 E HA 0.174 4.523 4.350 -0.001 0.000 0.272 158 E C -0.115 176.254 176.600 -0.386 0.000 1.036 158 E CA -0.538 55.652 56.400 -0.351 0.000 0.864 158 E CB 0.613 30.144 29.700 -0.281 0.000 1.035 158 E HN 0.652 nan 8.360 nan 0.000 0.408 159 S N 4.543 120.085 115.700 -0.264 0.000 2.885 159 S HA -0.012 4.458 4.470 -0.001 0.000 0.334 159 S C -1.591 172.847 174.600 -0.271 0.000 1.224 159 S CA -0.508 57.551 58.200 -0.235 0.000 1.080 159 S CB -0.432 62.680 63.200 -0.147 0.000 0.801 159 S HN 0.417 nan 8.310 nan 0.000 0.510 160 P HA 0.530 nan 4.420 nan 0.000 0.286 160 P C -0.289 176.928 177.300 -0.138 0.000 1.292 160 P CA -0.557 62.358 63.100 -0.308 0.000 0.842 160 P CB 1.464 32.823 31.700 -0.569 0.000 1.207 161 T N -3.588 110.923 114.554 -0.072 0.000 2.645 161 T HA 0.321 4.671 4.350 -0.001 0.000 0.273 161 T C 0.473 175.195 174.700 0.037 0.000 0.960 161 T CA -0.414 61.678 62.100 -0.012 0.000 1.051 161 T CB 0.375 69.234 68.868 -0.015 0.000 1.366 161 T HN 0.406 nan 8.240 nan 0.000 0.536 162 D N -0.643 119.782 120.400 0.042 0.000 2.328 162 D HA 0.134 4.774 4.640 -0.001 0.000 0.226 162 D C 0.912 177.247 176.300 0.059 0.000 1.066 162 D CA 0.001 54.038 54.000 0.060 0.000 0.861 162 D CB 0.123 40.950 40.800 0.044 0.000 0.912 162 D HN 0.372 nan 8.370 nan 0.000 0.521 163 K N -0.013 120.414 120.400 0.046 0.000 2.474 163 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 163 K C 0.479 177.107 176.600 0.048 0.000 1.220 163 K CA 0.274 56.591 56.287 0.050 0.000 0.966 163 K CB 1.465 33.987 32.500 0.037 0.000 1.049 163 K HN 0.380 nan 8.250 nan 0.000 0.554 164 K N -0.212 120.201 120.400 0.022 0.000 2.527 164 K HA 0.594 4.913 4.320 -0.001 0.000 0.260 164 K C -1.247 175.315 176.600 -0.064 0.000 0.937 164 K CA -0.855 55.433 56.287 0.002 0.000 0.826 164 K CB 2.658 35.154 32.500 -0.007 0.000 1.359 164 K HN -0.182 nan 8.250 nan 0.000 0.434 165 V N 0.288 120.149 119.914 -0.088 0.000 3.087 165 V HA 0.900 5.019 4.120 -0.001 0.000 0.306 165 V C -1.228 174.693 176.094 -0.287 0.000 1.187 165 V CA 0.125 62.258 62.300 -0.280 0.000 0.999 165 V CB 2.136 33.793 31.823 -0.277 0.000 1.049 165 V HN 1.142 nan 8.190 nan 0.000 0.431 166 G N 3.358 111.822 108.800 -0.560 0.000 2.623 166 G HA2 0.623 4.582 3.960 -0.001 0.000 0.290 166 G HA3 0.623 4.582 3.960 -0.001 0.000 0.290 166 G C -2.170 172.340 174.900 -0.650 0.000 1.437 166 G CA -0.528 44.360 45.100 -0.353 0.000 0.798 166 G HN 0.710 nan 8.290 nan 0.000 0.488 167 W N 0.466 121.607 121.300 -0.265 0.000 3.032 167 W HA 0.551 5.210 4.660 -0.001 0.000 0.335 167 W C -0.567 175.840 176.519 -0.187 0.000 1.154 167 W CA -0.816 56.294 57.345 -0.392 0.000 1.204 167 W CB 2.736 31.578 29.460 -1.030 0.000 1.416 167 W HN 0.701 nan 8.180 nan 0.000 0.521 168 K N 0.450 120.892 120.400 0.070 0.000 2.471 168 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 168 K C -1.493 175.166 176.600 0.099 0.000 0.938 168 K CA -0.809 55.532 56.287 0.089 0.000 0.796 168 K CB 2.085 34.608 32.500 0.039 0.000 1.161 168 K HN 0.121 nan 8.250 nan 0.000 0.425 169 V N 5.187 125.165 119.914 0.107 0.000 2.294 169 V HA 0.306 4.425 4.120 -0.001 0.000 0.272 169 V C 0.023 176.287 176.094 0.283 0.000 1.027 169 V CA -0.687 61.656 62.300 0.072 0.000 0.823 169 V CB 0.204 31.788 31.823 -0.399 0.000 1.030 169 V HN 0.802 nan 8.190 nan 0.000 0.457 170 I N 1.409 122.157 120.570 0.296 0.000 2.412 170 I HA 0.612 4.782 4.170 -0.001 0.000 0.296 170 I C -0.252 176.006 176.117 0.236 0.000 0.987 170 I CA -0.747 60.728 61.300 0.293 0.000 1.180 170 I CB 1.392 39.475 38.000 0.139 0.000 1.340 170 I HN 0.450 nan 8.210 nan 0.000 0.455 171 F N 5.725 125.630 119.950 -0.076 0.000 2.578 171 F HA 0.108 4.634 4.527 -0.001 0.000 0.381 171 F C 0.896 176.564 175.800 -0.220 0.000 1.069 171 F CA 0.471 58.117 58.000 -0.590 0.000 1.231 171 F CB 0.459 39.340 39.000 -0.199 0.000 1.086 171 F HN 0.765 nan 8.300 nan 0.000 0.564 172 N N 3.138 121.271 118.700 -0.945 0.000 2.426 172 N HA 0.115 4.854 4.740 -0.001 0.000 0.205 172 N C -0.985 174.128 175.510 -0.660 0.000 1.040 172 N CA 0.976 53.715 53.050 -0.517 0.000 0.990 172 N CB 0.108 38.405 38.487 -0.316 0.000 1.215 172 N HN 0.790 nan 8.380 nan 0.000 0.491 173 N N -0.962 117.205 118.700 -0.889 0.000 3.116 173 N HA 0.311 5.050 4.740 -0.001 0.000 0.244 173 N C -1.624 173.636 175.510 -0.417 0.000 1.485 173 N CA -0.719 52.030 53.050 -0.503 0.000 0.884 173 N CB 1.392 39.794 38.487 -0.142 0.000 1.415 173 N HN 0.226 nan 8.380 nan 0.000 0.524 174 M N 0.357 119.936 119.600 -0.034 0.000 2.471 174 M HA 0.447 4.926 4.480 -0.001 0.000 0.284 174 M C -1.854 174.515 176.300 0.115 0.000 1.203 174 M CA -0.793 54.542 55.300 0.059 0.000 0.915 174 M CB 2.065 34.795 32.600 0.217 0.000 1.734 174 M HN 0.376 nan 8.290 nan 0.000 0.485 175 V N 3.706 123.680 119.914 0.100 0.000 2.530 175 V HA 0.294 4.414 4.120 -0.001 0.000 0.282 175 V C 0.002 176.201 176.094 0.176 0.000 1.048 175 V CA -0.489 61.889 62.300 0.129 0.000 0.997 175 V CB 1.001 32.876 31.823 0.087 0.000 0.987 175 V HN 0.759 nan 8.190 nan 0.000 0.477 176 N N 4.379 123.242 118.700 0.271 0.000 2.558 176 N HA 0.192 4.931 4.740 -0.001 0.000 0.242 176 N C 0.038 175.646 175.510 0.164 0.000 0.979 176 N CA -0.356 52.792 53.050 0.163 0.000 0.931 176 N CB 0.759 39.274 38.487 0.046 0.000 1.122 176 N HN 0.766 nan 8.380 nan 0.000 0.508 177 Q N 2.862 122.729 119.800 0.113 0.000 2.431 177 Q HA -0.308 4.031 4.340 -0.001 0.000 0.344 177 Q C -0.274 175.935 176.000 0.348 0.000 1.384 177 Q CA 0.923 56.813 55.803 0.145 0.000 0.984 177 Q CB -1.757 26.994 28.738 0.022 0.000 1.204 177 Q HN 0.884 nan 8.270 nan 0.000 0.392 178 N N -3.890 114.968 118.700 0.264 0.000 2.955 178 N HA -0.216 4.523 4.740 -0.001 0.000 0.230 178 N C -0.546 175.123 175.510 0.265 0.000 0.891 178 N CA 1.283 54.465 53.050 0.221 0.000 1.002 178 N CB -0.687 37.901 38.487 0.169 0.000 1.063 178 N HN 0.482 nan 8.380 nan 0.000 0.601 179 W N 0.992 122.336 121.300 0.072 0.000 2.298 179 W HA 0.640 5.299 4.660 -0.001 0.000 0.358 179 W C 1.293 177.817 176.519 0.008 0.000 1.241 179 W CA 1.176 58.579 57.345 0.096 0.000 1.385 179 W CB -0.014 29.594 29.460 0.247 0.000 1.225 179 W HN 0.267 nan 8.180 nan 0.000 0.654 180 G N 0.757 109.493 108.800 -0.107 0.000 2.481 180 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.230 180 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.230 180 G C -2.296 172.404 174.900 -0.333 0.000 1.210 180 G CA -0.631 44.039 45.100 -0.716 0.000 0.936 180 G HN 0.535 nan 8.290 nan 0.000 0.583 181 P HA 0.551 nan 4.420 nan 0.000 0.272 181 P C -1.230 175.846 177.300 -0.372 0.000 1.230 181 P CA 0.083 63.050 63.100 -0.222 0.000 0.788 181 P CB 0.456 32.100 31.700 -0.093 0.000 0.949 182 Y N 0.192 120.507 120.300 0.025 0.000 2.528 182 Y HA 0.450 4.999 4.550 -0.001 0.000 0.335 182 Y C 0.765 176.709 175.900 0.073 0.000 1.093 182 Y CA -0.202 57.914 58.100 0.027 0.000 1.134 182 Y CB 1.482 39.911 38.460 -0.051 0.000 1.253 182 Y HN 0.433 nan 8.280 nan 0.000 0.478 183 D N -1.558 119.008 120.400 0.276 0.000 2.652 183 D HA 0.312 4.952 4.640 -0.001 0.000 0.285 183 D C 0.146 176.611 176.300 0.274 0.000 1.173 183 D CA -0.961 53.238 54.000 0.332 0.000 0.981 183 D CB 0.743 41.686 40.800 0.238 0.000 1.440 183 D HN 0.400 nan 8.370 nan 0.000 0.485 184 R N -0.572 120.121 120.500 0.320 0.000 2.303 184 R HA -0.038 4.301 4.340 -0.001 0.000 0.225 184 R C -0.121 176.328 176.300 0.248 0.000 1.114 184 R CA 1.108 57.380 56.100 0.287 0.000 1.007 184 R CB -0.189 30.304 30.300 0.322 0.000 0.861 184 R HN 0.452 nan 8.270 nan 0.000 0.471 185 D N -0.453 120.085 120.400 0.230 0.000 2.441 185 D HA 0.067 4.706 4.640 -0.001 0.000 0.210 185 D C -0.070 176.399 176.300 0.282 0.000 1.102 185 D CA 0.115 54.242 54.000 0.212 0.000 0.840 185 D CB 0.441 41.331 40.800 0.151 0.000 0.990 185 D HN -0.109 nan 8.370 nan 0.000 0.505 186 S N 0.924 116.808 115.700 0.307 0.000 2.573 186 S HA -0.032 4.437 4.470 -0.001 0.000 0.297 186 S C -0.328 174.566 174.600 0.489 0.000 1.280 186 S CA 0.204 58.618 58.200 0.358 0.000 1.061 186 S CB 0.723 64.171 63.200 0.414 0.000 0.812 186 S HN 0.306 nan 8.310 nan 0.000 0.500 187 W N 4.675 126.082 121.300 0.178 0.000 3.132 187 W HA 0.250 4.910 4.660 -0.001 0.000 0.337 187 W C -1.308 175.308 176.519 0.162 0.000 1.082 187 W CA -0.606 56.835 57.345 0.160 0.000 1.242 187 W CB 1.254 30.786 29.460 0.119 0.000 1.354 187 W HN 0.600 nan 8.180 nan 0.000 0.461 188 N N 6.407 124.863 118.700 -0.406 0.000 2.372 188 N HA 0.331 5.070 4.740 -0.001 0.000 0.291 188 N C -2.040 173.182 175.510 -0.480 0.000 1.024 188 N CA -1.616 51.302 53.050 -0.221 0.000 0.873 188 N CB 2.812 41.301 38.487 0.003 0.000 1.206 188 N HN 0.023 nan 8.380 nan 0.000 0.486 189 P HA -0.147 nan 4.420 nan 0.000 0.216 189 P C 1.346 178.510 177.300 -0.226 0.000 1.153 189 P CA 1.021 64.057 63.100 -0.106 0.000 0.858 189 P CB 0.485 32.180 31.700 -0.009 0.000 0.789 190 V N -2.301 117.419 119.914 -0.323 0.000 2.302 190 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 190 V C 1.754 177.417 176.094 -0.718 0.000 1.036 190 V CA 1.783 63.737 62.300 -0.578 0.000 1.020 190 V CB -1.260 30.038 31.823 -0.875 0.000 0.657 190 V HN 0.062 nan 8.190 nan 0.000 0.453 191 Y N 0.099 120.260 120.300 -0.231 0.000 2.458 191 Y HA 0.555 5.105 4.550 -0.001 0.000 0.256 191 Y C 1.637 177.291 175.900 -0.409 0.000 1.159 191 Y CA 0.228 58.187 58.100 -0.236 0.000 1.261 191 Y CB -0.094 38.291 38.460 -0.125 0.000 1.119 191 Y HN 0.312 nan 8.280 nan 0.000 0.524 192 G N 1.328 109.670 108.800 -0.764 0.000 2.536 192 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.280 192 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.280 192 G C -0.224 174.216 174.900 -0.767 0.000 1.152 192 G CA 0.061 44.137 45.100 -1.707 0.000 0.970 192 G HN 0.353 nan 8.290 nan 0.000 0.549 193 N N 1.793 120.409 118.700 -0.140 0.000 2.457 193 N HA 0.340 5.080 4.740 -0.001 0.000 0.250 193 N C 0.971 176.564 175.510 0.138 0.000 0.982 193 N CA 0.009 53.177 53.050 0.197 0.000 0.941 193 N CB 1.027 39.787 38.487 0.454 0.000 1.120 193 N HN 0.638 nan 8.380 nan 0.000 0.505 194 Q N 3.622 123.349 119.800 -0.122 0.000 2.322 194 Q HA 0.093 4.433 4.340 -0.001 0.000 0.203 194 Q C 1.697 177.273 176.000 -0.707 0.000 0.923 194 Q CA -0.263 55.318 55.803 -0.370 0.000 0.949 194 Q CB 0.652 29.053 28.738 -0.562 0.000 1.039 194 Q HN 0.633 nan 8.270 nan 0.000 0.496 195 L N -0.072 120.766 121.223 -0.641 0.000 2.026 195 L HA -0.253 4.087 4.340 -0.001 0.000 0.231 195 L C 0.794 177.002 176.870 -1.103 0.000 1.095 195 L CA 1.906 56.185 54.840 -0.935 0.000 0.810 195 L CB -0.065 41.331 42.059 -1.106 0.000 0.909 195 L HN 0.325 nan 8.230 nan 0.000 0.444 196 F N -1.415 117.956 119.950 -0.966 0.000 2.708 196 F HA 0.271 4.797 4.527 -0.001 0.000 0.300 196 F C 0.803 176.514 175.800 -0.148 0.000 1.118 196 F CA -0.304 57.343 58.000 -0.589 0.000 1.307 196 F CB -0.145 38.428 39.000 -0.713 0.000 0.986 196 F HN 0.029 nan 8.300 nan 0.000 0.522 197 M N 1.481 121.067 119.600 -0.023 0.000 2.146 197 M HA 0.113 4.592 4.480 -0.001 0.000 0.352 197 M C 1.428 177.602 176.300 -0.211 0.000 1.343 197 M CA 0.106 55.378 55.300 -0.046 0.000 1.115 197 M CB 0.955 33.498 32.600 -0.095 0.000 1.657 197 M HN 0.231 nan 8.290 nan 0.000 0.471 198 K N 3.010 123.278 120.400 -0.220 0.000 2.007 198 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 198 K C 0.153 176.583 176.600 -0.284 0.000 1.047 198 K CA 1.578 57.731 56.287 -0.223 0.000 0.937 198 K CB 0.200 32.590 32.500 -0.184 0.000 0.718 198 K HN 0.829 nan 8.250 nan 0.000 0.438 199 T N -2.134 112.239 114.554 -0.302 0.000 2.893 199 T HA 0.380 4.730 4.350 -0.001 0.000 0.291 199 T C 0.522 175.160 174.700 -0.103 0.000 1.028 199 T CA -1.037 60.942 62.100 -0.202 0.000 0.995 199 T CB 2.010 70.835 68.868 -0.072 0.000 1.051 199 T HN 0.158 nan 8.240 nan 0.000 0.470 200 R N 1.871 122.326 120.500 -0.073 0.000 2.073 200 R HA 0.055 4.394 4.340 -0.001 0.000 0.229 200 R C 0.163 176.771 176.300 0.513 0.000 1.120 200 R CA 1.342 57.441 56.100 -0.003 0.000 0.967 200 R CB -0.455 29.613 30.300 -0.387 0.000 0.862 200 R HN 0.820 nan 8.270 nan 0.000 0.436 201 N N -0.163 118.846 118.700 0.514 0.000 2.622 201 N HA 0.140 4.879 4.740 -0.001 0.000 0.293 201 N C -0.345 175.446 175.510 0.468 0.000 1.788 201 N CA -0.215 53.205 53.050 0.617 0.000 0.860 201 N CB 0.754 39.493 38.487 0.420 0.000 1.388 201 N HN 0.126 nan 8.380 nan 0.000 0.496 202 G N -0.682 108.465 108.800 0.579 0.000 2.636 202 G HA2 0.208 4.168 3.960 -0.001 0.000 0.246 202 G HA3 0.208 4.168 3.960 -0.001 0.000 0.246 202 G C 0.639 175.642 174.900 0.171 0.000 1.216 202 G CA -0.164 45.119 45.100 0.306 0.000 0.854 202 G HN 0.269 nan 8.290 nan 0.000 0.572 203 S N -0.009 115.703 115.700 0.019 0.000 2.458 203 S HA -0.017 4.453 4.470 -0.001 0.000 0.223 203 S C 1.573 176.121 174.600 -0.087 0.000 1.019 203 S CA 0.795 58.925 58.200 -0.116 0.000 0.937 203 S CB -0.469 62.684 63.200 -0.078 0.000 0.788 203 S HN 0.538 nan 8.310 nan 0.000 0.511 204 M N 1.838 121.436 119.600 -0.004 0.000 2.061 204 M HA 0.314 4.793 4.480 -0.001 0.000 0.266 204 M C 0.240 176.569 176.300 0.048 0.000 1.284 204 M CA -0.074 55.221 55.300 -0.009 0.000 1.112 204 M CB -0.497 32.081 32.600 -0.037 0.000 1.365 204 M HN -0.130 nan 8.290 nan 0.000 0.453 205 K N 0.096 120.499 120.400 0.005 0.000 2.286 205 K HA 0.336 4.656 4.320 -0.001 0.000 0.256 205 K C 1.251 177.838 176.600 -0.022 0.000 0.999 205 K CA 0.104 56.413 56.287 0.036 0.000 0.908 205 K CB 0.014 32.514 32.500 0.001 0.000 0.981 205 K HN 0.754 nan 8.250 nan 0.000 0.500 206 A N 1.748 124.602 122.820 0.057 0.000 1.845 206 A HA -0.194 4.126 4.320 -0.001 0.000 0.215 206 A C 2.247 179.570 177.584 -0.434 0.000 1.195 206 A CA 2.131 54.019 52.037 -0.248 0.000 0.616 206 A CB -1.078 17.971 19.000 0.082 0.000 0.832 206 A HN 0.829 nan 8.150 nan 0.000 0.443 207 A N -0.866 121.875 122.820 -0.131 0.000 2.194 207 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 207 A C 1.066 178.647 177.584 -0.005 0.000 1.162 207 A CA 1.867 53.921 52.037 0.028 0.000 0.674 207 A CB -0.412 18.634 19.000 0.076 0.000 0.789 207 A HN 0.428 nan 8.150 nan 0.000 0.470 208 D N -1.572 118.736 120.400 -0.154 0.000 2.501 208 D HA 0.112 4.752 4.640 -0.001 0.000 0.226 208 D C 0.407 176.555 176.300 -0.254 0.000 1.198 208 D CA 0.043 53.968 54.000 -0.124 0.000 0.830 208 D CB 0.038 40.789 40.800 -0.082 0.000 1.014 208 D HN 0.407 nan 8.370 nan 0.000 0.496 209 N N -0.184 118.207 118.700 -0.516 0.000 2.291 209 N HA 0.078 4.817 4.740 -0.001 0.000 0.244 209 N C -1.017 174.157 175.510 -0.561 0.000 1.216 209 N CA -0.199 52.458 53.050 -0.655 0.000 0.879 209 N CB 0.142 37.902 38.487 -1.211 0.000 1.167 209 N HN -0.181 nan 8.380 nan 0.000 0.515 210 F N 0.528 120.397 119.950 -0.135 0.000 2.399 210 F HA 0.388 4.914 4.527 -0.001 0.000 0.334 210 F C 0.549 176.355 175.800 0.010 0.000 1.097 210 F CA -1.144 56.847 58.000 -0.015 0.000 1.076 210 F CB 0.649 39.661 39.000 0.020 0.000 1.162 210 F HN -0.109 nan 8.300 nan 0.000 0.495 211 L N 2.930 124.313 121.223 0.268 0.000 2.543 211 L HA -0.003 4.336 4.340 -0.001 0.000 0.285 211 L C 0.293 177.236 176.870 0.123 0.000 1.236 211 L CA 0.165 55.095 54.840 0.150 0.000 0.871 211 L CB -0.095 42.072 42.059 0.181 0.000 1.121 211 L HN 0.509 nan 8.230 nan 0.000 0.501 212 D N 6.801 127.223 120.400 0.036 0.000 2.401 212 D HA 0.038 4.678 4.640 -0.001 0.000 0.254 212 D C -1.600 174.638 176.300 -0.104 0.000 1.192 212 D CA -1.602 52.394 54.000 -0.006 0.000 0.885 212 D CB 1.219 42.013 40.800 -0.011 0.000 1.147 212 D HN 0.423 nan 8.370 nan 0.000 0.478 213 P HA -0.189 nan 4.420 nan 0.000 0.217 213 P C 0.704 177.878 177.300 -0.209 0.000 1.148 213 P CA 0.897 63.742 63.100 -0.426 0.000 0.828 213 P CB 0.358 31.824 31.700 -0.389 0.000 0.783 214 N N 0.106 118.742 118.700 -0.107 0.000 2.453 214 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 214 N C 1.351 176.842 175.510 -0.031 0.000 1.041 214 N CA 0.919 53.936 53.050 -0.054 0.000 0.900 214 N CB -0.248 38.221 38.487 -0.031 0.000 0.961 214 N HN 0.382 nan 8.380 nan 0.000 0.443 215 K N -0.246 120.134 120.400 -0.034 0.000 2.358 215 K HA 0.298 4.618 4.320 -0.001 0.000 0.197 215 K C 0.207 176.821 176.600 0.023 0.000 1.025 215 K CA -0.179 56.109 56.287 0.001 0.000 1.104 215 K CB 0.929 33.433 32.500 0.006 0.000 0.855 215 K HN 0.024 nan 8.250 nan 0.000 0.531 216 A N 0.680 123.499 122.820 -0.001 0.000 2.387 216 A HA 0.389 4.708 4.320 -0.001 0.000 0.298 216 A C -0.398 177.242 177.584 0.094 0.000 1.165 216 A CA -0.571 51.507 52.037 0.068 0.000 0.814 216 A CB 1.275 20.305 19.000 0.051 0.000 1.357 216 A HN 0.029 nan 8.150 nan 0.000 0.443 217 S N 0.267 116.095 115.700 0.214 0.000 2.596 217 S HA 0.080 4.549 4.470 -0.001 0.000 0.298 217 S C 1.594 176.323 174.600 0.215 0.000 1.255 217 S CA 0.331 58.695 58.200 0.272 0.000 1.083 217 S CB -0.056 63.443 63.200 0.497 0.000 0.837 217 S HN 1.622 nan 8.310 nan 0.000 0.499 218 S N 5.214 120.997 115.700 0.138 0.000 2.465 218 S HA -0.139 4.331 4.470 -0.001 0.000 0.241 218 S C 1.540 176.200 174.600 0.100 0.000 1.000 218 S CA 0.958 59.206 58.200 0.080 0.000 0.964 218 S CB -0.404 62.823 63.200 0.044 0.000 0.763 218 S HN 0.652 nan 8.310 nan 0.000 0.512 219 L N 1.096 122.409 121.223 0.150 0.000 2.141 219 L HA 0.157 4.497 4.340 -0.001 0.000 0.209 219 L C 2.433 179.502 176.870 0.333 0.000 1.094 219 L CA 1.133 56.031 54.840 0.097 0.000 0.763 219 L CB -0.842 41.076 42.059 -0.235 0.000 0.908 219 L HN 0.320 nan 8.230 nan 0.000 0.437 220 L N -1.257 120.235 121.223 0.449 0.000 2.079 220 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 220 L C 2.362 179.441 176.870 0.349 0.000 1.081 220 L CA 1.642 56.786 54.840 0.508 0.000 0.752 220 L CB -0.643 41.662 42.059 0.411 0.000 0.896 220 L HN 0.464 nan 8.230 nan 0.000 0.433 221 S N -2.549 113.251 115.700 0.167 0.000 2.826 221 S HA 0.027 4.496 4.470 -0.001 0.000 0.193 221 S C 1.920 176.588 174.600 0.113 0.000 0.838 221 S CA 0.343 58.615 58.200 0.119 0.000 0.844 221 S CB -0.156 63.031 63.200 -0.022 0.000 0.816 221 S HN 0.119 nan 8.310 nan 0.000 0.626 222 S N 1.400 117.135 115.700 0.058 0.000 2.402 222 S HA 0.337 4.806 4.470 -0.001 0.000 0.233 222 S C 1.159 175.779 174.600 0.035 0.000 1.030 222 S CA 1.088 59.309 58.200 0.034 0.000 1.003 222 S CB -1.114 62.087 63.200 0.001 0.000 0.813 222 S HN 1.341 nan 8.310 nan 0.000 0.477 223 G N 0.150 108.977 108.800 0.045 0.000 2.423 223 G HA2 0.082 4.041 3.960 -0.001 0.000 0.684 223 G HA3 0.082 4.041 3.960 -0.001 0.000 0.684 223 G C -1.174 173.604 174.900 -0.202 0.000 1.309 223 G CA -0.669 44.414 45.100 -0.028 0.000 0.950 223 G HN 0.300 nan 8.290 nan 0.000 0.587 224 F N 0.851 120.408 119.950 -0.656 0.000 2.495 224 F HA 0.778 5.305 4.527 -0.001 0.000 0.327 224 F C 0.116 175.644 175.800 -0.453 0.000 1.103 224 F CA -0.728 56.837 58.000 -0.724 0.000 0.949 224 F CB 2.401 40.578 39.000 -1.371 0.000 1.142 224 F HN 0.503 nan 8.300 nan 0.000 0.457 225 S N 7.345 122.197 115.700 -1.415 0.000 2.461 225 S HA 0.429 4.898 4.470 -0.001 0.000 0.322 225 S C -2.596 171.095 174.600 -1.515 0.000 1.063 225 S CA -1.148 56.410 58.200 -1.070 0.000 1.120 225 S CB 0.926 63.773 63.200 -0.588 0.000 0.968 225 S HN 0.400 nan 8.310 nan 0.000 0.467 226 P HA 0.238 nan 4.420 nan 0.000 0.269 226 P C -0.483 176.202 177.300 -1.023 0.000 1.215 226 P CA -0.080 62.293 63.100 -1.211 0.000 0.780 226 P CB 0.430 31.611 31.700 -0.865 0.000 0.898 227 D N 1.807 121.445 120.400 -1.269 0.000 2.968 227 D HA 0.229 4.869 4.640 -0.001 0.000 0.301 227 D C -1.408 174.597 176.300 -0.491 0.000 1.226 227 D CA -0.209 53.411 54.000 -0.634 0.000 0.746 227 D CB -0.421 40.160 40.800 -0.365 0.000 1.278 227 D HN 0.143 nan 8.370 nan 0.000 0.544 228 F N 0.602 120.323 119.950 -0.381 0.000 2.492 228 F HA 0.782 5.308 4.527 -0.001 0.000 0.327 228 F C 0.735 176.339 175.800 -0.327 0.000 1.079 228 F CA -1.370 56.232 58.000 -0.663 0.000 0.967 228 F CB 1.949 40.070 39.000 -1.466 0.000 1.169 228 F HN 0.041 nan 8.300 nan 0.000 0.472 229 A N 1.501 124.353 122.820 0.054 0.000 2.355 229 A HA 0.785 5.105 4.320 -0.001 0.000 0.317 229 A C -0.808 177.011 177.584 0.392 0.000 1.094 229 A CA -0.562 51.598 52.037 0.205 0.000 0.764 229 A CB 1.266 20.394 19.000 0.214 0.000 1.230 229 A HN 0.686 nan 8.150 nan 0.000 0.448 230 T N 1.612 116.368 114.554 0.336 0.000 2.824 230 T HA 0.532 4.881 4.350 -0.001 0.000 0.282 230 T C -0.672 174.159 174.700 0.219 0.000 0.993 230 T CA -0.335 61.991 62.100 0.378 0.000 0.967 230 T CB 1.404 70.493 68.868 0.370 0.000 0.960 230 T HN 0.457 nan 8.240 nan 0.000 0.441 231 V N 4.701 124.727 119.914 0.186 0.000 2.435 231 V HA 0.557 4.676 4.120 -0.001 0.000 0.290 231 V C -0.284 175.894 176.094 0.139 0.000 1.030 231 V CA -0.713 61.661 62.300 0.123 0.000 0.881 231 V CB 1.304 33.169 31.823 0.069 0.000 0.983 231 V HN 0.775 nan 8.190 nan 0.000 0.445 232 I N 4.243 124.915 120.570 0.171 0.000 2.465 232 I HA 0.527 4.696 4.170 -0.001 0.000 0.291 232 I C 0.227 176.499 176.117 0.258 0.000 1.014 232 I CA -0.322 61.114 61.300 0.226 0.000 1.093 232 I CB 2.528 40.706 38.000 0.296 0.000 1.267 232 I HN 0.716 nan 8.210 nan 0.000 0.431 233 T N 2.917 117.545 114.554 0.124 0.000 2.940 233 T HA 0.814 5.164 4.350 -0.001 0.000 0.288 233 T C -0.588 173.971 174.700 -0.235 0.000 1.033 233 T CA -0.790 61.304 62.100 -0.010 0.000 1.033 233 T CB 2.248 71.109 68.868 -0.012 0.000 1.079 233 T HN 0.454 nan 8.240 nan 0.000 0.496 234 M N 2.484 121.803 119.600 -0.468 0.000 2.277 234 M HA 0.404 4.884 4.480 -0.001 0.000 0.282 234 M C -1.652 174.382 176.300 -0.442 0.000 1.074 234 M CA -0.581 54.316 55.300 -0.672 0.000 0.954 234 M CB 1.936 33.545 32.600 -1.652 0.000 1.672 234 M HN 0.828 nan 8.290 nan 0.000 0.471 235 D N 2.810 123.027 120.400 -0.304 0.000 2.458 235 D HA 0.135 4.774 4.640 -0.001 0.000 0.243 235 D C 0.615 176.795 176.300 -0.199 0.000 1.146 235 D CA 0.585 54.463 54.000 -0.204 0.000 0.877 235 D CB 1.025 41.738 40.800 -0.145 0.000 1.176 235 D HN 0.708 nan 8.370 nan 0.000 0.461 236 R N 2.561 122.977 120.500 -0.142 0.000 2.189 236 R HA -0.025 4.315 4.340 -0.001 0.000 0.223 236 R C 1.228 177.485 176.300 -0.072 0.000 1.092 236 R CA 0.737 56.778 56.100 -0.097 0.000 0.989 236 R CB 0.153 30.418 30.300 -0.058 0.000 0.876 236 R HN 0.460 nan 8.270 nan 0.000 0.457 237 K N 0.407 120.764 120.400 -0.072 0.000 2.444 237 K HA 0.152 4.471 4.320 -0.001 0.000 0.193 237 K C 0.353 176.922 176.600 -0.051 0.000 1.024 237 K CA 0.009 56.265 56.287 -0.051 0.000 1.077 237 K CB 0.618 33.092 32.500 -0.045 0.000 0.833 237 K HN 0.041 nan 8.250 nan 0.000 0.517 238 A N 1.541 124.317 122.820 -0.074 0.000 2.567 238 A HA -0.042 4.278 4.320 -0.001 0.000 0.240 238 A C 1.526 179.089 177.584 -0.035 0.000 1.053 238 A CA 0.394 52.392 52.037 -0.065 0.000 0.755 238 A CB 0.376 19.314 19.000 -0.104 0.000 0.978 238 A HN 0.224 nan 8.150 nan 0.000 0.507 239 S N 1.610 117.298 115.700 -0.020 0.000 2.359 239 S HA -0.149 4.321 4.470 -0.001 0.000 0.224 239 S C 1.176 175.781 174.600 0.008 0.000 1.035 239 S CA 1.797 59.994 58.200 -0.006 0.000 1.018 239 S CB -0.234 62.964 63.200 -0.003 0.000 0.876 239 S HN 0.759 nan 8.310 nan 0.000 0.448 240 K N 1.339 121.748 120.400 0.015 0.000 2.281 240 K HA 0.188 4.507 4.320 -0.001 0.000 0.272 240 K C -0.318 176.322 176.600 0.067 0.000 1.048 240 K CA -0.396 55.915 56.287 0.040 0.000 0.898 240 K CB 0.607 33.132 32.500 0.043 0.000 1.128 240 K HN 0.167 nan 8.250 nan 0.000 0.460 241 Q N 2.764 122.621 119.800 0.096 0.000 2.242 241 Q HA 0.091 4.430 4.340 -0.001 0.000 0.246 241 Q C -0.806 175.388 176.000 0.323 0.000 0.883 241 Q CA 0.081 55.995 55.803 0.185 0.000 0.984 241 Q CB 0.780 29.608 28.738 0.150 0.000 1.096 241 Q HN 0.554 nan 8.270 nan 0.000 0.452 242 Q N -0.289 119.664 119.800 0.255 0.000 2.394 242 Q HA 0.571 4.911 4.340 -0.001 0.000 0.273 242 Q C -0.902 175.244 176.000 0.243 0.000 1.089 242 Q CA -0.145 55.785 55.803 0.213 0.000 0.812 242 Q CB 2.382 31.183 28.738 0.105 0.000 1.353 242 Q HN -0.109 nan 8.270 nan 0.000 0.438 243 T N 1.424 116.099 114.554 0.203 0.000 2.952 243 T HA 0.526 4.875 4.350 -0.001 0.000 0.305 243 T C -0.913 173.854 174.700 0.112 0.000 1.064 243 T CA -0.919 61.306 62.100 0.208 0.000 1.008 243 T CB 0.958 70.058 68.868 0.388 0.000 1.078 243 T HN 0.385 nan 8.240 nan 0.000 0.459 244 N N 1.909 120.671 118.700 0.104 0.000 2.492 244 N HA 0.705 5.444 4.740 -0.001 0.000 0.289 244 N C -0.964 174.606 175.510 0.099 0.000 1.133 244 N CA -0.523 52.577 53.050 0.083 0.000 0.961 244 N CB 2.009 40.536 38.487 0.066 0.000 1.186 244 N HN 0.616 nan 8.380 nan 0.000 0.493 245 I N 0.373 121.010 120.570 0.112 0.000 2.680 245 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 245 I C -1.531 174.689 176.117 0.171 0.000 1.244 245 I CA -0.626 60.752 61.300 0.130 0.000 1.042 245 I CB 1.936 40.005 38.000 0.116 0.000 1.277 245 I HN 0.268 nan 8.210 nan 0.000 0.423 246 D N 6.615 127.105 120.400 0.150 0.000 2.163 246 D HA 0.488 5.127 4.640 -0.001 0.000 0.248 246 D C -0.875 175.550 176.300 0.208 0.000 1.035 246 D CA -0.130 53.965 54.000 0.158 0.000 0.872 246 D CB 2.832 43.694 40.800 0.104 0.000 1.183 246 D HN 0.108 nan 8.370 nan 0.000 0.445 247 V N 2.948 123.020 119.914 0.263 0.000 2.483 247 V HA 0.381 4.501 4.120 -0.001 0.000 0.297 247 V C -0.325 175.946 176.094 0.295 0.000 1.027 247 V CA -0.727 61.760 62.300 0.312 0.000 0.855 247 V CB 1.557 33.626 31.823 0.410 0.000 0.995 247 V HN 0.325 nan 8.190 nan 0.000 0.424 248 I N 5.016 125.772 120.570 0.309 0.000 2.406 248 I HA 0.466 4.636 4.170 -0.001 0.000 0.290 248 I C -0.685 175.693 176.117 0.435 0.000 0.999 248 I CA -0.370 61.109 61.300 0.298 0.000 1.124 248 I CB 1.451 39.564 38.000 0.188 0.000 1.289 248 I HN 0.453 nan 8.210 nan 0.000 0.441 249 Y N 4.414 124.796 120.300 0.138 0.000 2.341 249 Y HA 0.595 5.145 4.550 -0.001 0.000 0.337 249 Y C 0.230 176.217 175.900 0.145 0.000 1.014 249 Y CA -0.585 57.613 58.100 0.164 0.000 1.111 249 Y CB 1.794 40.337 38.460 0.138 0.000 1.194 249 Y HN 0.549 nan 8.280 nan 0.000 0.462 250 E N 3.605 123.970 120.200 0.275 0.000 2.367 250 E HA 0.494 4.843 4.350 -0.001 0.000 0.273 250 E C -1.659 175.055 176.600 0.190 0.000 0.903 250 E CA -1.146 55.371 56.400 0.195 0.000 0.764 250 E CB 2.142 31.924 29.700 0.137 0.000 1.252 250 E HN 0.674 nan 8.360 nan 0.000 0.446 251 R N 2.995 123.566 120.500 0.119 0.000 2.514 251 R HA 0.436 4.776 4.340 -0.001 0.000 0.296 251 R C -1.882 174.395 176.300 -0.039 0.000 1.012 251 R CA -0.580 55.542 56.100 0.036 0.000 0.897 251 R CB 1.727 32.085 30.300 0.097 0.000 1.184 251 R HN 0.302 nan 8.270 nan 0.000 0.440 252 V N 5.132 124.970 119.914 -0.127 0.000 2.394 252 V HA 0.513 4.633 4.120 -0.001 0.000 0.282 252 V C 0.122 176.088 176.094 -0.213 0.000 1.031 252 V CA -0.614 61.610 62.300 -0.127 0.000 0.881 252 V CB 1.537 33.284 31.823 -0.127 0.000 0.982 252 V HN 0.724 nan 8.190 nan 0.000 0.451 253 R N 2.402 122.815 120.500 -0.144 0.000 2.589 253 R HA 0.572 4.912 4.340 -0.001 0.000 0.293 253 R C -1.311 174.817 176.300 -0.287 0.000 0.963 253 R CA -0.818 55.158 56.100 -0.207 0.000 0.905 253 R CB 1.874 32.191 30.300 0.030 0.000 1.144 253 R HN 0.655 nan 8.270 nan 0.000 0.459 254 D N -0.072 119.934 120.400 -0.656 0.000 2.385 254 D HA 0.186 4.826 4.640 -0.001 0.000 0.254 254 D C -0.988 175.227 176.300 -0.141 0.000 1.053 254 D CA -0.110 53.571 54.000 -0.531 0.000 0.992 254 D CB 1.090 41.403 40.800 -0.812 0.000 1.145 254 D HN 0.243 nan 8.370 nan 0.000 0.523 255 D N 0.435 120.887 120.400 0.087 0.000 2.440 255 D HA 0.135 4.774 4.640 -0.001 0.000 0.239 255 D C -1.517 175.068 176.300 0.476 0.000 1.084 255 D CA -0.488 53.691 54.000 0.298 0.000 0.843 255 D CB 0.324 41.171 40.800 0.078 0.000 1.097 255 D HN 0.294 nan 8.370 nan 0.000 0.531 256 Y N 3.620 124.193 120.300 0.456 0.000 2.417 256 Y HA 0.298 4.847 4.550 -0.001 0.000 0.336 256 Y C -0.405 175.725 175.900 0.383 0.000 0.961 256 Y CA -0.507 57.839 58.100 0.411 0.000 1.215 256 Y CB 0.653 39.353 38.460 0.400 0.000 1.120 256 Y HN 0.198 nan 8.280 nan 0.000 0.499 257 Q N 6.618 126.397 119.800 -0.034 0.000 2.282 257 Q HA 0.525 4.864 4.340 -0.001 0.000 0.260 257 Q C -1.271 174.698 176.000 -0.052 0.000 0.964 257 Q CA -0.933 54.906 55.803 0.059 0.000 0.880 257 Q CB 2.919 31.728 28.738 0.118 0.000 1.286 257 Q HN 0.701 nan 8.270 nan 0.000 0.445 258 L N 2.980 124.269 121.223 0.111 0.000 2.342 258 L HA 0.584 4.923 4.340 -0.001 0.000 0.271 258 L C -0.607 176.493 176.870 0.383 0.000 1.008 258 L CA -0.911 54.007 54.840 0.129 0.000 0.818 258 L CB 1.567 43.508 42.059 -0.197 0.000 1.296 258 L HN 0.728 nan 8.230 nan 0.000 0.427 259 H N 0.630 119.899 119.070 0.331 0.000 3.086 259 H HA 0.079 4.635 4.556 -0.001 0.000 0.353 259 H C -1.877 173.648 175.328 0.328 0.000 1.134 259 H CA -0.942 55.306 56.048 0.333 0.000 1.248 259 H CB 0.718 30.584 29.762 0.172 0.000 1.878 259 H HN 0.786 nan 8.280 nan 0.000 0.527 260 W N 5.576 126.759 121.300 -0.195 0.000 2.303 260 W HA 0.109 4.768 4.660 -0.001 0.000 0.318 260 W C 0.268 176.558 176.519 -0.382 0.000 1.362 260 W CA 0.604 57.590 57.345 -0.598 0.000 1.234 260 W CB 1.107 30.159 29.460 -0.679 0.000 1.248 260 W HN 0.860 nan 8.180 nan 0.000 0.546 261 T N 0.910 114.933 114.554 -0.886 0.000 3.144 261 T HA 0.106 4.456 4.350 -0.001 0.000 0.249 261 T C 0.947 175.202 174.700 -0.741 0.000 1.089 261 T CA 0.568 62.275 62.100 -0.654 0.000 0.989 261 T CB 0.119 68.647 68.868 -0.567 0.000 0.992 261 T HN 0.606 nan 8.240 nan 0.000 0.540 262 S N -0.189 114.768 115.700 -1.240 0.000 1.565 262 S HA -0.217 4.252 4.470 -0.001 0.000 0.246 262 S C 1.336 175.399 174.600 -0.896 0.000 0.839 262 S CA 1.617 59.333 58.200 -0.806 0.000 1.251 262 S CB -1.960 61.040 63.200 -0.332 0.000 1.483 262 S HN 0.914 nan 8.310 nan 0.000 0.514 263 T N -0.397 113.479 114.554 -1.130 0.000 2.958 263 T HA 0.385 4.734 4.350 -0.001 0.000 0.256 263 T C 0.010 174.111 174.700 -0.998 0.000 0.983 263 T CA 0.659 62.307 62.100 -0.753 0.000 0.924 263 T CB 0.199 68.833 68.868 -0.391 0.000 1.136 263 T HN 0.788 nan 8.240 nan 0.000 0.506 264 N N -0.747 117.032 118.700 -1.534 0.000 3.116 264 N HA 0.181 4.920 4.740 -0.001 0.000 0.244 264 N C -1.996 173.083 175.510 -0.718 0.000 1.485 264 N CA -0.825 51.696 53.050 -0.882 0.000 0.884 264 N CB 0.265 38.625 38.487 -0.211 0.000 1.415 264 N HN 0.273 nan 8.380 nan 0.000 0.524 265 W N 0.524 121.874 121.300 0.083 0.000 2.315 265 W HA 0.504 5.164 4.660 -0.001 0.000 0.316 265 W C 0.717 177.222 176.519 -0.024 0.000 1.211 265 W CA -0.379 57.016 57.345 0.082 0.000 1.201 265 W CB 1.075 30.614 29.460 0.132 0.000 1.184 265 W HN 0.328 nan 8.180 nan 0.000 0.544 266 K N 2.043 122.470 120.400 0.046 0.000 2.345 266 K HA 0.670 4.990 4.320 -0.001 0.000 0.255 266 K C -0.148 176.519 176.600 0.112 0.000 0.934 266 K CA -0.696 55.575 56.287 -0.027 0.000 0.801 266 K CB 1.371 33.748 32.500 -0.205 0.000 1.137 266 K HN 0.657 nan 8.250 nan 0.000 0.424 267 G N 1.318 110.163 108.800 0.075 0.000 2.388 267 G HA2 0.507 4.467 3.960 -0.001 0.000 0.330 267 G HA3 0.507 4.467 3.960 -0.001 0.000 0.330 267 G C -1.067 173.930 174.900 0.163 0.000 1.142 267 G CA -0.272 44.838 45.100 0.017 0.000 0.908 267 G HN 0.462 nan 8.290 nan 0.000 0.473 268 T N 0.521 115.115 114.554 0.067 0.000 2.916 268 T HA 0.449 4.798 4.350 -0.001 0.000 0.298 268 T C -0.837 173.987 174.700 0.207 0.000 1.031 268 T CA -0.581 61.675 62.100 0.260 0.000 0.993 268 T CB 1.658 70.651 68.868 0.208 0.000 1.045 268 T HN 0.571 nan 8.240 nan 0.000 0.454 269 N N 1.044 119.935 118.700 0.318 0.000 2.346 269 N HA 0.478 5.217 4.740 -0.001 0.000 0.289 269 N C -1.234 174.405 175.510 0.216 0.000 1.027 269 N CA -0.372 52.898 53.050 0.367 0.000 0.864 269 N CB 1.385 40.170 38.487 0.497 0.000 1.370 269 N HN 0.372 nan 8.380 nan 0.000 0.481 270 T N 3.143 117.791 114.554 0.155 0.000 2.756 270 T HA 0.301 4.650 4.350 -0.001 0.000 0.290 270 T C -0.152 174.529 174.700 -0.032 0.000 0.985 270 T CA -0.541 61.573 62.100 0.023 0.000 0.955 270 T CB 0.417 69.255 68.868 -0.050 0.000 0.930 270 T HN 0.340 nan 8.240 nan 0.000 0.451 271 K N 2.323 122.700 120.400 -0.039 0.000 2.295 271 K HA 0.145 4.465 4.320 -0.001 0.000 0.270 271 K C -0.025 176.478 176.600 -0.161 0.000 1.011 271 K CA -0.542 55.695 56.287 -0.084 0.000 0.953 271 K CB 0.280 32.757 32.500 -0.038 0.000 0.956 271 K HN 0.545 nan 8.250 nan 0.000 0.477 272 D N 1.474 121.758 120.400 -0.194 0.000 2.704 272 D HA -0.192 4.448 4.640 -0.001 0.000 0.232 272 D C 0.571 176.716 176.300 -0.258 0.000 1.183 272 D CA 0.943 54.825 54.000 -0.196 0.000 0.647 272 D CB -0.679 40.040 40.800 -0.134 0.000 1.013 272 D HN 0.503 nan 8.370 nan 0.000 0.415 273 K N -0.497 119.670 120.400 -0.389 0.000 2.001 273 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 273 K C 0.241 176.405 176.600 -0.727 0.000 1.048 273 K CA 1.189 57.041 56.287 -0.725 0.000 0.932 273 K CB 0.286 32.019 32.500 -1.278 0.000 0.715 273 K HN 0.368 nan 8.250 nan 0.000 0.437 274 W N 0.154 121.355 121.300 -0.165 0.000 2.761 274 W HA 0.385 5.045 4.660 -0.001 0.000 0.340 274 W C -0.971 175.471 176.519 -0.127 0.000 1.072 274 W CA -0.825 56.436 57.345 -0.141 0.000 1.215 274 W CB 1.600 30.961 29.460 -0.165 0.000 1.420 274 W HN -0.228 nan 8.180 nan 0.000 0.519 275 T N 2.378 117.012 114.554 0.133 0.000 2.892 275 T HA 0.150 4.499 4.350 -0.001 0.000 0.311 275 T C -0.709 174.029 174.700 0.064 0.000 1.033 275 T CA -0.556 61.580 62.100 0.059 0.000 0.991 275 T CB 0.963 69.845 68.868 0.023 0.000 0.981 275 T HN 0.097 nan 8.240 nan 0.000 0.457 276 D N 3.138 123.571 120.400 0.055 0.000 2.313 276 D HA 0.224 4.863 4.640 -0.001 0.000 0.239 276 D C 0.241 176.581 176.300 0.067 0.000 1.142 276 D CA -0.302 53.728 54.000 0.050 0.000 0.847 276 D CB 1.448 42.273 40.800 0.042 0.000 1.082 276 D HN 0.328 nan 8.370 nan 0.000 0.480 277 R N 1.191 121.726 120.500 0.060 0.000 2.409 277 R HA 0.338 4.677 4.340 -0.001 0.000 0.313 277 R C -1.104 175.236 176.300 0.065 0.000 0.953 277 R CA -0.531 55.614 56.100 0.075 0.000 0.849 277 R CB 1.126 31.463 30.300 0.061 0.000 1.171 277 R HN 0.248 nan 8.270 nan 0.000 0.458 278 S N 2.754 118.508 115.700 0.091 0.000 2.566 278 S HA 0.349 4.818 4.470 -0.001 0.000 0.324 278 S C -1.090 173.555 174.600 0.075 0.000 1.081 278 S CA -0.435 57.798 58.200 0.054 0.000 1.105 278 S CB 1.320 64.534 63.200 0.023 0.000 0.981 278 S HN 0.594 nan 8.310 nan 0.000 0.464 279 S N 3.446 119.172 115.700 0.043 0.000 2.578 279 S HA 0.685 5.154 4.470 -0.001 0.000 0.301 279 S C -1.042 173.558 174.600 0.001 0.000 1.091 279 S CA -0.503 57.729 58.200 0.054 0.000 1.032 279 S CB 1.422 64.653 63.200 0.053 0.000 1.064 279 S HN 0.854 nan 8.310 nan 0.000 0.508 280 E N 1.521 121.723 120.200 0.003 0.000 2.335 280 E HA 0.360 4.709 4.350 -0.001 0.000 0.280 280 E C -1.330 175.192 176.600 -0.131 0.000 0.918 280 E CA -0.674 55.656 56.400 -0.117 0.000 0.765 280 E CB 1.508 31.081 29.700 -0.212 0.000 1.218 280 E HN 0.668 nan 8.360 nan 0.000 0.425 281 R N 3.364 123.739 120.500 -0.208 0.000 2.407 281 R HA 0.429 4.768 4.340 -0.001 0.000 0.303 281 R C -1.530 174.588 176.300 -0.303 0.000 0.981 281 R CA -0.163 55.859 56.100 -0.130 0.000 0.905 281 R CB 0.695 30.960 30.300 -0.059 0.000 1.099 281 R HN 0.434 nan 8.270 nan 0.000 0.459 282 Y N 1.675 121.969 120.300 -0.009 0.000 2.562 282 Y HA 0.361 4.911 4.550 -0.001 0.000 0.343 282 Y C -0.251 175.622 175.900 -0.044 0.000 1.025 282 Y CA -0.781 57.299 58.100 -0.034 0.000 1.082 282 Y CB 1.973 40.403 38.460 -0.050 0.000 1.264 282 Y HN 0.414 nan 8.280 nan 0.000 0.478 283 K N 2.852 123.310 120.400 0.096 0.000 2.307 283 K HA 0.589 4.909 4.320 -0.001 0.000 0.263 283 K C -1.631 174.944 176.600 -0.042 0.000 0.973 283 K CA -0.350 55.951 56.287 0.024 0.000 0.846 283 K CB 0.694 33.198 32.500 0.007 0.000 1.100 283 K HN 0.686 nan 8.250 nan 0.000 0.438 284 I N 3.485 124.004 120.570 -0.084 0.000 2.312 284 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 284 I C -0.460 175.531 176.117 -0.211 0.000 1.008 284 I CA -0.564 60.598 61.300 -0.230 0.000 1.226 284 I CB 1.371 39.126 38.000 -0.407 0.000 1.371 284 I HN 0.555 nan 8.210 nan 0.000 0.468 285 D N 6.171 126.450 120.400 -0.202 0.000 2.460 285 D HA 0.150 4.790 4.640 -0.001 0.000 0.232 285 D C 0.330 176.488 176.300 -0.236 0.000 1.079 285 D CA -0.487 53.429 54.000 -0.140 0.000 0.864 285 D CB 0.690 41.423 40.800 -0.113 0.000 1.048 285 D HN 0.370 nan 8.370 nan 0.000 0.523 286 W N 2.333 123.622 121.300 -0.019 0.000 2.611 286 W HA 0.042 4.701 4.660 -0.001 0.000 0.251 286 W C 1.842 178.269 176.519 -0.152 0.000 1.265 286 W CA 0.045 57.363 57.345 -0.046 0.000 1.295 286 W CB 0.291 29.789 29.460 0.063 0.000 1.129 286 W HN 0.479 nan 8.180 nan 0.000 0.630 287 E N 0.165 120.394 120.200 0.048 0.000 2.099 287 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 287 E C 1.849 178.388 176.600 -0.102 0.000 0.962 287 E CA 0.699 57.095 56.400 -0.006 0.000 0.826 287 E CB -0.054 29.659 29.700 0.021 0.000 0.788 287 E HN 0.176 nan 8.360 nan 0.000 0.461 288 K N 0.730 121.044 120.400 -0.144 0.000 2.366 288 K HA -0.008 4.312 4.320 -0.001 0.000 0.198 288 K C -0.258 176.161 176.600 -0.302 0.000 1.044 288 K CA 0.368 56.558 56.287 -0.162 0.000 0.973 288 K CB 0.205 32.633 32.500 -0.120 0.000 0.767 288 K HN 0.047 nan 8.250 nan 0.000 0.475 289 E N 1.387 121.238 120.200 -0.582 0.000 2.246 289 E HA -0.200 4.150 4.350 -0.001 0.000 0.211 289 E C -1.019 175.026 176.600 -0.926 0.000 1.278 289 E CA 0.639 56.268 56.400 -1.286 0.000 0.694 289 E CB -1.264 27.993 29.700 -0.739 0.000 1.166 289 E HN 0.567 nan 8.360 nan 0.000 0.370 290 E N -0.163 119.667 120.200 -0.617 0.000 2.413 290 E HA 0.695 5.045 4.350 -0.001 0.000 0.277 290 E C -0.678 175.832 176.600 -0.151 0.000 0.958 290 E CA -1.065 55.273 56.400 -0.103 0.000 0.779 290 E CB 1.907 31.582 29.700 -0.040 0.000 1.278 290 E HN 0.089 nan 8.360 nan 0.000 0.456 291 M N 1.996 121.376 119.600 -0.367 0.000 2.326 291 M HA 0.407 4.887 4.480 -0.001 0.000 0.306 291 M C -1.444 174.795 176.300 -0.101 0.000 1.054 291 M CA -0.246 54.799 55.300 -0.426 0.000 0.922 291 M CB 2.339 34.300 32.600 -1.063 0.000 1.632 291 M HN 0.877 nan 8.290 nan 0.000 0.436 292 T N 0.555 115.115 114.554 0.009 0.000 2.906 292 T HA 0.765 5.115 4.350 -0.001 0.000 0.295 292 T C -0.962 173.809 174.700 0.117 0.000 1.075 292 T CA -0.911 61.238 62.100 0.082 0.000 1.005 292 T CB 1.720 70.608 68.868 0.032 0.000 1.136 292 T HN 0.750 nan 8.240 nan 0.000 0.498 293 N N 0.000 118.730 118.700 0.051 0.000 1.763 293 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 293 N CA 0.000 52.956 53.050 -0.156 0.000 0.885 293 N CB 0.000 38.245 38.487 -0.403 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667