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 3m4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 1.252 121.654 120.400 0.002 0.000 2.170 2 D HA -0.215 4.426 4.640 0.002 0.000 0.193 2 D C 2.311 178.613 176.300 0.003 0.000 1.004 2 D CA 2.470 56.471 54.000 0.002 0.000 0.860 2 D CB -0.120 40.680 40.800 -0.001 0.000 0.931 2 D HN 0.788 nan 8.370 nan 0.000 0.448 3 S N 0.210 115.912 115.700 0.003 0.000 2.399 3 S HA -0.161 4.310 4.470 0.002 0.000 0.231 3 S C 1.475 176.077 174.600 0.005 0.000 1.022 3 S CA 1.067 59.270 58.200 0.003 0.000 0.983 3 S CB -0.156 63.046 63.200 0.003 0.000 0.803 3 S HN 0.153 nan 8.310 nan 0.000 0.480 4 D N 2.055 122.459 120.400 0.006 0.000 2.264 4 D HA 0.014 4.655 4.640 0.002 0.000 0.208 4 D C 1.504 177.808 176.300 0.007 0.000 0.966 4 D CA 1.247 55.251 54.000 0.007 0.000 0.864 4 D CB -0.131 40.674 40.800 0.009 0.000 0.933 4 D HN 0.759 nan 8.370 nan 0.000 0.499 5 I N -2.404 118.170 120.570 0.006 0.000 3.816 5 I HA 0.229 4.400 4.170 0.002 0.000 0.334 5 I C -0.809 175.311 176.117 0.005 0.000 1.551 5 I CA -0.473 60.831 61.300 0.006 0.000 1.153 5 I CB -0.446 37.558 38.000 0.007 0.000 1.197 5 I HN -0.289 nan 8.210 nan 0.000 0.439 6 N N 1.467 120.170 118.700 0.005 0.000 2.735 6 N HA -0.165 4.576 4.740 0.002 0.000 0.248 6 N C -0.605 174.908 175.510 0.004 0.000 1.083 6 N CA 0.799 53.851 53.050 0.004 0.000 0.703 6 N CB -1.362 37.127 38.487 0.004 0.000 1.005 6 N HN 0.579 nan 8.380 nan 0.000 0.550 7 I N 0.089 120.661 120.570 0.004 0.000 2.474 7 I HA 0.169 4.340 4.170 0.002 0.000 0.294 7 I C 0.682 176.801 176.117 0.002 0.000 1.005 7 I CA -1.007 60.295 61.300 0.003 0.000 1.113 7 I CB 1.734 39.736 38.000 0.004 0.000 1.289 7 I HN 0.036 nan 8.210 nan 0.000 0.436 8 K N 4.272 124.673 120.400 0.002 0.000 2.491 8 K HA 0.027 4.348 4.320 0.002 0.000 0.279 8 K C -0.265 176.334 176.600 -0.001 0.000 1.026 8 K CA 0.102 56.389 56.287 0.001 0.000 1.070 8 K CB 0.365 32.866 32.500 0.001 0.000 0.887 8 K HN 0.594 nan 8.250 nan 0.000 0.481 9 T N 3.360 117.913 114.554 -0.002 0.000 2.905 9 T HA 0.088 4.439 4.350 0.002 0.000 0.299 9 T C 1.196 175.892 174.700 -0.006 0.000 1.024 9 T CA 0.936 63.033 62.100 -0.004 0.000 1.151 9 T CB 0.493 69.358 68.868 -0.004 0.000 0.987 9 T HN 0.886 nan 8.240 nan 0.000 0.535 10 G N 2.964 111.759 108.800 -0.009 0.000 2.184 10 G HA2 -0.348 3.613 3.960 0.002 0.000 0.264 10 G HA3 -0.348 3.613 3.960 0.002 0.000 0.264 10 G C 1.179 176.073 174.900 -0.010 0.000 0.975 10 G CA 0.649 45.742 45.100 -0.012 0.000 0.642 10 G HN 0.750 nan 8.290 nan 0.000 0.536 11 T N 0.819 115.369 114.554 -0.006 0.000 2.759 11 T HA -0.097 4.254 4.350 0.002 0.000 0.269 11 T C 2.547 177.245 174.700 -0.003 0.000 1.042 11 T CA 2.833 64.931 62.100 -0.003 0.000 1.140 11 T CB -0.362 68.507 68.868 0.001 0.000 0.864 11 T HN 1.123 nan 8.240 nan 0.000 0.455 12 T N -0.916 113.635 114.554 -0.005 0.000 3.086 12 T HA 0.120 4.471 4.350 0.002 0.000 0.250 12 T C 0.282 174.969 174.700 -0.021 0.000 1.074 12 T CA -0.420 61.677 62.100 -0.005 0.000 0.988 12 T CB -0.013 68.855 68.868 0.001 0.000 0.988 12 T HN 0.072 nan 8.240 nan 0.000 0.530 13 D N 1.382 121.765 120.400 -0.029 0.000 2.368 13 D HA 0.338 4.979 4.640 0.002 0.000 0.240 13 D C 0.138 176.397 176.300 -0.068 0.000 1.169 13 D CA -0.191 53.780 54.000 -0.049 0.000 0.906 13 D CB 0.983 41.759 40.800 -0.040 0.000 1.187 13 D HN 0.338 nan 8.370 nan 0.000 0.435 14 I N -0.327 120.178 120.570 -0.109 0.000 2.498 14 I HA 0.399 4.570 4.170 0.002 0.000 0.301 14 I C 1.332 177.402 176.117 -0.077 0.000 0.984 14 I CA -0.017 61.197 61.300 -0.144 0.000 1.204 14 I CB 1.736 39.548 38.000 -0.313 0.000 1.362 14 I HN 0.629 nan 8.210 nan 0.000 0.471 15 G N 3.076 111.849 108.800 -0.044 0.000 2.229 15 G HA2 -0.212 3.749 3.960 0.002 0.000 0.189 15 G HA3 -0.212 3.749 3.960 0.002 0.000 0.189 15 G C 0.181 175.084 174.900 0.005 0.000 1.000 15 G CA -0.017 45.078 45.100 -0.008 0.000 0.663 15 G HN 0.743 nan 8.290 nan 0.000 0.493 16 S N -0.130 115.571 115.700 0.001 0.000 2.576 16 S HA 0.416 4.887 4.470 0.002 0.000 0.276 16 S C 0.743 175.352 174.600 0.016 0.000 1.339 16 S CA 0.842 59.047 58.200 0.007 0.000 1.039 16 S CB 1.086 64.289 63.200 0.004 0.000 0.902 16 S HN 1.383 nan 8.310 nan 0.000 0.516 17 N N 0.579 119.289 118.700 0.016 0.000 2.716 17 N HA -0.171 4.570 4.740 0.002 0.000 0.250 17 N C -1.134 174.391 175.510 0.026 0.000 1.033 17 N CA 0.851 53.913 53.050 0.019 0.000 0.727 17 N CB -1.086 37.412 38.487 0.018 0.000 0.950 17 N HN 0.794 nan 8.380 nan 0.000 0.541 18 T N 0.503 115.075 114.554 0.029 0.000 2.916 18 T HA 0.236 4.587 4.350 0.002 0.000 0.298 18 T C -0.388 174.336 174.700 0.041 0.000 1.031 18 T CA -0.414 61.710 62.100 0.040 0.000 0.993 18 T CB 1.812 70.710 68.868 0.049 0.000 1.045 18 T HN 0.003 nan 8.240 nan 0.000 0.454 19 T N 2.887 117.467 114.554 0.045 0.000 2.729 19 T HA 0.397 4.747 4.350 0.002 0.000 0.296 19 T C 0.235 174.971 174.700 0.060 0.000 0.928 19 T CA -0.357 61.769 62.100 0.043 0.000 1.045 19 T CB 0.275 69.163 68.868 0.034 0.000 0.902 19 T HN 0.329 nan 8.240 nan 0.000 0.500 20 V N 5.655 125.605 119.914 0.059 0.000 2.465 20 V HA 0.343 4.464 4.120 0.002 0.000 0.279 20 V C 0.243 176.380 176.094 0.072 0.000 1.045 20 V CA -0.779 61.568 62.300 0.078 0.000 0.938 20 V CB 1.122 32.982 31.823 0.061 0.000 0.986 20 V HN 0.607 nan 8.190 nan 0.000 0.467 21 K N 3.793 124.267 120.400 0.123 0.000 2.240 21 K HA 0.545 4.866 4.320 0.002 0.000 0.271 21 K C 0.125 176.781 176.600 0.093 0.000 1.018 21 K CA -0.249 56.105 56.287 0.112 0.000 0.874 21 K CB 1.758 34.337 32.500 0.132 0.000 1.098 21 K HN 0.932 nan 8.250 nan 0.000 0.458 22 T N -1.306 113.185 114.554 -0.106 0.000 2.940 22 T HA 0.893 5.244 4.350 0.002 0.000 0.288 22 T C 0.205 174.473 174.700 -0.719 0.000 1.045 22 T CA -0.987 60.830 62.100 -0.471 0.000 1.018 22 T CB 2.284 70.894 68.868 -0.431 0.000 1.151 22 T HN 0.511 nan 8.240 nan 0.000 0.529 23 G N -0.122 107.855 108.800 -1.372 0.000 2.632 23 G HA2 0.531 4.492 3.960 0.002 0.000 0.292 23 G HA3 0.531 4.492 3.960 0.002 0.000 0.292 23 G C -2.263 172.182 174.900 -0.759 0.000 1.465 23 G CA -0.717 43.762 45.100 -1.036 0.000 0.824 23 G HN 0.742 nan 8.290 nan 0.000 0.509 24 D N -0.220 120.064 120.400 -0.195 0.000 2.481 24 D HA 0.626 5.267 4.640 0.002 0.000 0.244 24 D C -1.123 175.239 176.300 0.104 0.000 1.057 24 D CA -0.318 53.694 54.000 0.020 0.000 0.848 24 D CB 2.607 43.462 40.800 0.092 0.000 1.388 24 D HN 0.081 nan 8.370 nan 0.000 0.475 25 L N 2.247 123.550 121.223 0.134 0.000 2.482 25 L HA 0.326 4.667 4.340 0.002 0.000 0.269 25 L C -0.717 176.219 176.870 0.110 0.000 0.967 25 L CA -0.798 54.141 54.840 0.165 0.000 0.851 25 L CB 1.770 43.996 42.059 0.278 0.000 1.242 25 L HN 0.118 nan 8.230 nan 0.000 0.404 26 V N 2.382 122.342 119.914 0.076 0.000 2.417 26 V HA 0.762 4.883 4.120 0.002 0.000 0.291 26 V C -0.076 176.034 176.094 0.026 0.000 1.024 26 V CA -0.380 61.931 62.300 0.017 0.000 0.861 26 V CB 2.052 33.906 31.823 0.052 0.000 0.985 26 V HN 0.784 nan 8.190 nan 0.000 0.436 27 T N 4.509 119.048 114.554 -0.024 0.000 2.879 27 T HA 0.462 4.813 4.350 0.002 0.000 0.290 27 T C -1.444 173.282 174.700 0.044 0.000 0.993 27 T CA -0.378 61.723 62.100 0.002 0.000 0.975 27 T CB 1.191 70.029 68.868 -0.051 0.000 0.981 27 T HN 0.519 nan 8.240 nan 0.000 0.439 28 Y N 2.942 123.238 120.300 -0.007 0.000 2.328 28 Y HA 0.475 5.026 4.550 0.002 0.000 0.337 28 Y C -0.619 175.290 175.900 0.014 0.000 0.966 28 Y CA -1.439 56.682 58.100 0.034 0.000 1.136 28 Y CB 1.068 39.582 38.460 0.090 0.000 1.170 28 Y HN 0.505 nan 8.280 nan 0.000 0.470 29 D N 6.150 126.137 120.400 -0.687 0.000 2.467 29 D HA 0.130 4.771 4.640 0.002 0.000 0.220 29 D C 0.754 176.565 176.300 -0.816 0.000 1.103 29 D CA -0.034 53.651 54.000 -0.525 0.000 0.886 29 D CB 0.986 41.617 40.800 -0.282 0.000 1.025 29 D HN 0.789 nan 8.370 nan 0.000 0.514 30 K N 2.965 122.999 120.400 -0.611 0.000 2.057 30 K HA -0.165 4.156 4.320 0.002 0.000 0.207 30 K C 1.528 178.041 176.600 -0.145 0.000 1.049 30 K CA 0.909 57.015 56.287 -0.302 0.000 0.931 30 K CB 0.182 32.714 32.500 0.053 0.000 0.714 30 K HN 0.499 nan 8.250 nan 0.000 0.440 31 E N 0.284 120.413 120.200 -0.118 0.000 2.085 31 E HA -0.200 4.151 4.350 0.002 0.000 0.194 31 E C 1.022 177.581 176.600 -0.069 0.000 0.994 31 E CA 1.247 57.606 56.400 -0.069 0.000 0.801 31 E CB 0.099 29.765 29.700 -0.057 0.000 0.743 31 E HN 0.320 nan 8.360 nan 0.000 0.453 32 N N -0.494 118.148 118.700 -0.096 0.000 2.280 32 N HA 0.056 4.797 4.740 0.002 0.000 0.192 32 N C 0.182 175.675 175.510 -0.027 0.000 1.109 32 N CA 0.820 53.840 53.050 -0.049 0.000 0.855 32 N CB 1.142 39.614 38.487 -0.025 0.000 0.974 32 N HN 0.245 nan 8.380 nan 0.000 0.482 33 G N 1.832 110.584 108.800 -0.080 0.000 2.367 33 G HA2 -0.275 3.686 3.960 0.002 0.000 0.295 33 G HA3 -0.275 3.686 3.960 0.002 0.000 0.295 33 G C -0.273 174.678 174.900 0.086 0.000 1.019 33 G CA 0.166 45.285 45.100 0.032 0.000 1.224 33 G HN 0.228 nan 8.290 nan 0.000 0.510 34 M N 1.045 120.609 119.600 -0.060 0.000 2.165 34 M HA 0.240 4.721 4.480 0.002 0.000 0.283 34 M C -0.196 176.202 176.300 0.163 0.000 0.978 34 M CA -0.686 54.678 55.300 0.108 0.000 0.948 34 M CB 2.085 34.744 32.600 0.100 0.000 1.599 34 M HN 0.424 nan 8.290 nan 0.000 0.450 35 H N 4.816 124.045 119.070 0.265 0.000 2.782 35 H HA 0.341 4.898 4.556 0.002 0.000 0.285 35 H C -1.194 174.205 175.328 0.119 0.000 1.093 35 H CA -0.065 56.154 56.048 0.284 0.000 1.410 35 H CB 0.799 30.683 29.762 0.203 0.000 1.439 35 H HN 0.614 nan 8.280 nan 0.000 0.469 36 K N 5.191 125.409 120.400 -0.303 0.000 2.307 36 K HA 0.260 4.581 4.320 0.002 0.000 0.263 36 K C -0.379 176.001 176.600 -0.368 0.000 0.973 36 K CA -0.953 55.069 56.287 -0.442 0.000 0.846 36 K CB 1.998 34.118 32.500 -0.634 0.000 1.100 36 K HN 0.375 nan 8.250 nan 0.000 0.438 37 K N 3.122 123.385 120.400 -0.229 0.000 2.443 37 K HA 0.349 4.670 4.320 0.002 0.000 0.252 37 K C -1.544 175.055 176.600 -0.001 0.000 0.933 37 K CA -0.691 55.524 56.287 -0.119 0.000 0.792 37 K CB 2.041 34.465 32.500 -0.127 0.000 1.185 37 K HN 0.382 nan 8.250 nan 0.000 0.425 38 V N 5.313 125.239 119.914 0.020 0.000 2.448 38 V HA 0.456 4.577 4.120 0.002 0.000 0.295 38 V C -0.870 175.290 176.094 0.110 0.000 1.025 38 V CA -0.866 61.441 62.300 0.013 0.000 0.859 38 V CB 1.213 32.922 31.823 -0.190 0.000 0.988 38 V HN 0.666 nan 8.190 nan 0.000 0.431 39 F N 8.007 127.939 119.950 -0.029 0.000 2.403 39 F HA 0.696 5.224 4.527 0.002 0.000 0.355 39 F C -0.521 175.254 175.800 -0.041 0.000 1.119 39 F CA -0.890 57.067 58.000 -0.072 0.000 1.007 39 F CB 0.793 39.743 39.000 -0.084 0.000 1.194 39 F HN 0.578 nan 8.300 nan 0.000 0.443 40 Y N 1.845 121.773 120.300 -0.619 0.000 2.567 40 Y HA 0.856 5.407 4.550 0.002 0.000 0.333 40 Y C -1.037 174.487 175.900 -0.627 0.000 1.106 40 Y CA -1.584 56.201 58.100 -0.524 0.000 1.157 40 Y CB 1.608 39.803 38.460 -0.442 0.000 1.277 40 Y HN 0.362 nan 8.280 nan 0.000 0.490 41 S N 1.972 117.522 115.700 -0.250 0.000 2.720 41 S HA 0.412 4.883 4.470 0.002 0.000 0.278 41 S C -1.603 172.940 174.600 -0.095 0.000 1.172 41 S CA -0.646 57.450 58.200 -0.173 0.000 1.019 41 S CB 0.165 63.292 63.200 -0.122 0.000 1.049 41 S HN 0.537 nan 8.310 nan 0.000 0.483 42 F N 2.838 122.830 119.950 0.069 0.000 2.424 42 F HA 0.502 5.030 4.527 0.002 0.000 0.356 42 F C 0.358 176.210 175.800 0.088 0.000 1.110 42 F CA -0.437 57.614 58.000 0.085 0.000 1.161 42 F CB 0.587 39.629 39.000 0.069 0.000 1.115 42 F HN 0.389 nan 8.300 nan 0.000 0.507 43 I N 3.521 124.249 120.570 0.263 0.000 2.437 43 I HA 0.158 4.329 4.170 0.002 0.000 0.279 43 I C -0.714 175.536 176.117 0.222 0.000 1.028 43 I CA -0.457 60.956 61.300 0.187 0.000 1.142 43 I CB 1.248 39.313 38.000 0.108 0.000 1.266 43 I HN 0.400 nan 8.210 nan 0.000 0.461 44 D N 5.730 126.254 120.400 0.206 0.000 2.622 44 D HA 0.054 4.695 4.640 0.002 0.000 0.262 44 D C -0.344 176.037 176.300 0.135 0.000 1.189 44 D CA -0.285 53.830 54.000 0.190 0.000 0.985 44 D CB 0.359 41.269 40.800 0.182 0.000 0.994 44 D HN 0.312 nan 8.370 nan 0.000 0.513 45 D N 2.030 122.512 120.400 0.136 0.000 2.338 45 D HA 0.013 4.654 4.640 0.002 0.000 0.255 45 D C 0.983 177.354 176.300 0.119 0.000 1.237 45 D CA -0.241 53.824 54.000 0.108 0.000 0.883 45 D CB 0.992 41.841 40.800 0.081 0.000 1.087 45 D HN 0.016 nan 8.370 nan 0.000 0.485 46 K N 2.850 123.300 120.400 0.083 0.000 2.442 46 K HA -0.049 4.272 4.320 0.002 0.000 0.198 46 K C 0.575 177.213 176.600 0.065 0.000 1.044 46 K CA 0.390 56.716 56.287 0.066 0.000 0.948 46 K CB 0.077 32.605 32.500 0.047 0.000 0.762 46 K HN 0.447 nan 8.250 nan 0.000 0.472 47 N N 0.379 119.128 118.700 0.081 0.000 2.230 47 N HA -0.050 4.691 4.740 0.002 0.000 0.202 47 N C -0.376 175.211 175.510 0.129 0.000 1.119 47 N CA 0.099 53.195 53.050 0.077 0.000 0.851 47 N CB 0.232 38.755 38.487 0.059 0.000 0.990 47 N HN 0.207 nan 8.380 nan 0.000 0.497 48 H N 1.034 120.113 119.070 0.014 0.000 2.492 48 H HA 0.228 4.785 4.556 0.002 0.000 0.345 48 H C 1.147 176.478 175.328 0.005 0.000 1.136 48 H CA -0.751 55.303 56.048 0.011 0.000 1.202 48 H CB 0.913 30.687 29.762 0.020 0.000 1.524 48 H HN -0.022 nan 8.280 nan 0.000 0.506 49 N N 2.957 121.438 118.700 -0.365 0.000 2.571 49 N HA -0.054 4.687 4.740 0.002 0.000 0.189 49 N C -0.567 174.793 175.510 -0.252 0.000 1.154 49 N CA 0.623 53.520 53.050 -0.255 0.000 0.907 49 N CB 0.286 38.642 38.487 -0.219 0.000 0.977 49 N HN 0.457 nan 8.380 nan 0.000 0.449 50 K N -0.528 119.679 120.400 -0.322 0.000 2.536 50 K HA 0.323 4.644 4.320 0.002 0.000 0.269 50 K C -0.783 175.816 176.600 -0.001 0.000 0.965 50 K CA -0.791 55.397 56.287 -0.166 0.000 0.860 50 K CB 2.350 34.733 32.500 -0.194 0.000 1.423 50 K HN -0.146 nan 8.250 nan 0.000 0.438 51 K N 1.048 121.434 120.400 -0.023 0.000 2.219 51 K HA 0.315 4.636 4.320 0.002 0.000 0.258 51 K C -0.691 176.015 176.600 0.176 0.000 1.008 51 K CA -0.456 55.898 56.287 0.113 0.000 0.928 51 K CB 0.432 32.991 32.500 0.098 0.000 0.983 51 K HN 0.178 nan 8.250 nan 0.000 0.484 52 L N 3.049 124.487 121.223 0.358 0.000 2.422 52 L HA 0.509 4.850 4.340 0.002 0.000 0.264 52 L C -1.813 175.285 176.870 0.380 0.000 0.984 52 L CA -0.891 54.149 54.840 0.335 0.000 0.819 52 L CB 1.828 44.020 42.059 0.222 0.000 1.330 52 L HN 0.520 nan 8.230 nan 0.000 0.410 53 L N 4.571 125.953 121.223 0.265 0.000 2.438 53 L HA 0.634 4.975 4.340 0.002 0.000 0.270 53 L C -1.415 175.420 176.870 -0.059 0.000 0.972 53 L CA -0.334 54.444 54.840 -0.104 0.000 0.831 53 L CB 2.050 43.862 42.059 -0.411 0.000 1.273 53 L HN 0.274 nan 8.230 nan 0.000 0.405 54 V N 6.682 126.533 119.914 -0.104 0.000 2.347 54 V HA 0.468 4.589 4.120 0.002 0.000 0.280 54 V C 0.082 176.158 176.094 -0.031 0.000 1.021 54 V CA -0.300 61.992 62.300 -0.013 0.000 0.847 54 V CB 1.321 33.160 31.823 0.027 0.000 0.990 54 V HN 0.605 nan 8.190 nan 0.000 0.444 55 I N 5.910 126.492 120.570 0.020 0.000 2.328 55 I HA 0.453 4.624 4.170 0.002 0.000 0.287 55 I C 0.346 176.522 176.117 0.100 0.000 1.012 55 I CA -0.346 60.968 61.300 0.023 0.000 1.195 55 I CB 0.925 38.925 38.000 -0.000 0.000 1.350 55 I HN 0.443 nan 8.210 nan 0.000 0.464 56 R N 4.398 124.970 120.500 0.120 0.000 2.229 56 R HA 0.324 4.665 4.340 0.002 0.000 0.332 56 R C -0.335 176.022 176.300 0.094 0.000 0.989 56 R CA -0.500 55.678 56.100 0.130 0.000 0.842 56 R CB 1.388 31.806 30.300 0.196 0.000 1.119 56 R HN 0.564 nan 8.270 nan 0.000 0.456 57 T N 0.834 115.429 114.554 0.068 0.000 2.728 57 T HA 0.383 4.734 4.350 0.002 0.000 0.296 57 T C 0.197 174.871 174.700 -0.042 0.000 0.940 57 T CA -0.671 61.489 62.100 0.101 0.000 1.013 57 T CB 1.494 70.492 68.868 0.218 0.000 0.912 57 T HN 0.424 nan 8.240 nan 0.000 0.484 58 K N 1.969 122.375 120.400 0.010 0.000 2.221 58 K HA 0.813 5.134 4.320 0.002 0.000 0.294 58 K C 0.836 177.436 176.600 -0.000 0.000 0.960 58 K CA -0.715 55.505 56.287 -0.111 0.000 1.024 58 K CB 0.077 32.507 32.500 -0.117 0.000 3.406 58 K HN 0.876 nan 8.250 nan 0.000 1.152 59 G N 0.476 109.270 108.800 -0.010 0.000 2.642 59 G HA2 -0.189 3.772 3.960 0.002 0.000 0.231 59 G HA3 -0.189 3.772 3.960 0.002 0.000 0.231 59 G C -0.535 174.409 174.900 0.073 0.000 1.338 59 G CA -0.054 45.119 45.100 0.122 0.000 0.883 59 G HN 0.780 nan 8.290 nan 0.000 0.570 60 T N -1.709 112.952 114.554 0.177 0.000 2.982 60 T HA 0.606 4.957 4.350 0.002 0.000 0.321 60 T C -0.567 174.225 174.700 0.154 0.000 1.229 60 T CA -0.302 61.815 62.100 0.027 0.000 1.044 60 T CB 1.154 69.983 68.868 -0.065 0.000 1.184 60 T HN 1.106 nan 8.240 nan 0.000 0.477 61 I N 3.792 124.432 120.570 0.117 0.000 2.315 61 I HA 0.548 4.719 4.170 0.002 0.000 0.291 61 I C 1.148 177.414 176.117 0.248 0.000 1.006 61 I CA -0.975 60.481 61.300 0.260 0.000 1.265 61 I CB 1.298 39.545 38.000 0.412 0.000 1.387 61 I HN 0.934 nan 8.210 nan 0.000 0.475 62 A N 4.797 127.768 122.820 0.253 0.000 2.511 62 A HA 0.336 4.657 4.320 0.002 0.000 0.242 62 A C 1.400 179.184 177.584 0.333 0.000 1.069 62 A CA 0.403 52.578 52.037 0.229 0.000 0.763 62 A CB 0.261 19.375 19.000 0.189 0.000 1.001 62 A HN 0.983 nan 8.150 nan 0.000 0.498 63 G N -0.098 108.897 108.800 0.325 0.000 2.414 63 G HA2 0.013 3.974 3.960 0.002 0.000 0.215 63 G HA3 0.013 3.974 3.960 0.002 0.000 0.215 63 G C 0.577 175.644 174.900 0.279 0.000 1.188 63 G CA 0.836 46.186 45.100 0.417 0.000 0.783 63 G HN 1.022 nan 8.290 nan 0.000 0.537 64 Q N -1.840 118.088 119.800 0.215 0.000 2.493 64 Q HA -0.219 4.122 4.340 0.002 0.000 0.278 64 Q C -0.604 175.485 176.000 0.148 0.000 1.198 64 Q CA 0.143 56.031 55.803 0.142 0.000 0.880 64 Q CB -2.150 26.636 28.738 0.079 0.000 1.260 64 Q HN 0.664 nan 8.270 nan 0.000 0.470 65 Y N 1.305 121.640 120.300 0.058 0.000 2.587 65 Y HA 0.287 4.838 4.550 0.001 0.000 0.344 65 Y C 0.207 176.088 175.900 -0.032 0.000 1.061 65 Y CA 0.506 58.613 58.100 0.011 0.000 1.370 65 Y CB 0.387 38.826 38.460 -0.035 0.000 1.163 65 Y HN 0.233 nan 8.280 nan 0.000 0.527 66 R N 4.026 124.369 120.500 -0.261 0.000 2.594 66 R HA 0.463 4.804 4.340 0.002 0.000 0.265 66 R C -2.078 174.085 176.300 -0.230 0.000 1.070 66 R CA -0.823 55.158 56.100 -0.198 0.000 0.909 66 R CB 1.267 31.534 30.300 -0.054 0.000 1.243 66 R HN 0.475 nan 8.270 nan 0.000 0.455 67 V N 6.118 125.908 119.914 -0.206 0.000 2.421 67 V HA 0.043 4.164 4.120 0.002 0.000 0.271 67 V C 0.354 176.421 176.094 -0.045 0.000 1.031 67 V CA 0.330 62.521 62.300 -0.181 0.000 1.032 67 V CB 0.204 31.995 31.823 -0.053 0.000 1.009 67 V HN 0.824 nan 8.190 nan 0.000 0.477 68 Y N 3.031 123.265 120.300 -0.111 0.000 2.507 68 Y HA 0.417 4.968 4.550 0.001 0.000 0.263 68 Y C 0.909 176.805 175.900 -0.006 0.000 1.093 68 Y CA -0.097 57.956 58.100 -0.079 0.000 1.285 68 Y CB 0.138 38.509 38.460 -0.147 0.000 1.115 68 Y HN 0.552 nan 8.280 nan 0.000 0.533 69 S N 0.117 115.357 115.700 -0.767 0.000 2.549 69 S HA 0.556 5.027 4.470 0.002 0.000 0.280 69 S C -1.057 173.412 174.600 -0.218 0.000 1.109 69 S CA -0.692 57.229 58.200 -0.464 0.000 0.905 69 S CB 2.517 65.356 63.200 -0.602 0.000 1.081 69 S HN 0.384 nan 8.310 nan 0.000 0.477 70 E N 1.023 121.171 120.200 -0.086 0.000 2.642 70 E HA 0.209 4.560 4.350 0.002 0.000 0.284 70 E C -1.222 175.384 176.600 0.010 0.000 1.039 70 E CA -0.145 56.248 56.400 -0.012 0.000 0.777 70 E CB 0.859 30.564 29.700 0.007 0.000 1.473 70 E HN 0.773 nan 8.360 nan 0.000 0.388 71 E N 2.883 123.099 120.200 0.026 0.000 2.427 71 E HA 0.368 4.719 4.350 0.002 0.000 0.259 71 E C 0.003 176.634 176.600 0.051 0.000 1.267 71 E CA -0.173 56.249 56.400 0.037 0.000 1.425 71 E CB 0.924 30.649 29.700 0.042 0.000 1.482 71 E HN 0.734 nan 8.360 nan 0.000 0.460 72 G N 0.563 109.390 108.800 0.045 0.000 2.675 72 G HA2 -0.153 3.808 3.960 0.002 0.000 0.686 72 G HA3 -0.153 3.808 3.960 0.002 0.000 0.686 72 G C 0.588 175.529 174.900 0.067 0.000 1.215 72 G CA -0.593 44.536 45.100 0.047 0.000 0.777 72 G HN 0.341 nan 8.290 nan 0.000 0.638 73 A N 0.515 123.366 122.820 0.051 0.000 2.139 73 A HA -0.105 4.216 4.320 0.002 0.000 0.221 73 A C 1.931 179.609 177.584 0.157 0.000 1.159 73 A CA 2.180 54.258 52.037 0.069 0.000 0.662 73 A CB -0.394 18.613 19.000 0.013 0.000 0.796 73 A HN 0.806 nan 8.150 nan 0.000 0.463 74 N N -1.402 117.386 118.700 0.146 0.000 2.353 74 N HA 0.041 4.782 4.740 0.002 0.000 0.185 74 N C -0.240 175.477 175.510 0.344 0.000 1.098 74 N CA 0.184 53.376 53.050 0.236 0.000 0.872 74 N CB 0.279 38.861 38.487 0.158 0.000 0.970 74 N HN 0.093 nan 8.380 nan 0.000 0.467 75 K N 0.640 121.189 120.400 0.249 0.000 2.464 75 K HA 0.455 4.776 4.320 0.002 0.000 0.253 75 K C -1.347 175.346 176.600 0.157 0.000 0.933 75 K CA -0.332 56.090 56.287 0.225 0.000 0.801 75 K CB 2.493 35.089 32.500 0.160 0.000 1.271 75 K HN -0.178 nan 8.250 nan 0.000 0.430 76 S N 0.019 115.819 115.700 0.167 0.000 2.580 76 S HA 0.662 5.133 4.470 0.002 0.000 0.281 76 S C -1.384 173.390 174.600 0.289 0.000 1.129 76 S CA -0.538 57.764 58.200 0.170 0.000 0.862 76 S CB 1.256 64.578 63.200 0.204 0.000 1.090 76 S HN 0.707 nan 8.310 nan 0.000 0.451 77 G N 1.554 110.376 108.800 0.036 0.000 2.482 77 G HA2 0.691 4.652 3.960 0.002 0.000 0.317 77 G HA3 0.691 4.652 3.960 0.002 0.000 0.317 77 G C -1.739 173.106 174.900 -0.093 0.000 1.241 77 G CA -0.572 44.549 45.100 0.035 0.000 0.967 77 G HN 0.783 nan 8.290 nan 0.000 0.482 78 L N 1.751 123.006 121.223 0.054 0.000 2.362 78 L HA 0.869 5.210 4.340 0.002 0.000 0.275 78 L C 0.139 177.157 176.870 0.247 0.000 0.998 78 L CA -0.754 53.968 54.840 -0.197 0.000 0.820 78 L CB 1.780 43.264 42.059 -0.958 0.000 1.270 78 L HN 0.730 nan 8.230 nan 0.000 0.415 79 A N 5.720 128.615 122.820 0.125 0.000 2.292 79 A HA 0.817 5.138 4.320 0.002 0.000 0.319 79 A C -1.291 176.360 177.584 0.112 0.000 1.206 79 A CA -0.474 51.624 52.037 0.102 0.000 0.835 79 A CB 0.450 19.306 19.000 -0.240 0.000 1.164 79 A HN 0.836 nan 8.150 nan 0.000 0.505 80 W N 2.089 123.387 121.300 -0.003 0.000 3.217 80 W HA 0.535 5.196 4.660 0.001 0.000 0.323 80 W C -3.383 173.180 176.519 0.073 0.000 1.216 80 W CA -2.717 54.642 57.345 0.025 0.000 1.194 80 W CB 1.107 30.573 29.460 0.009 0.000 1.397 80 W HN 0.440 nan 8.180 nan 0.000 0.537 81 P HA 0.032 nan 4.420 nan 0.000 0.274 81 P C 0.818 178.083 177.300 -0.058 0.000 1.291 81 P CA 0.299 63.323 63.100 -0.127 0.000 0.815 81 P CB 0.818 32.399 31.700 -0.198 0.000 0.897 82 S N 2.779 118.196 115.700 -0.471 0.000 2.524 82 S HA 0.428 4.899 4.470 0.002 0.000 0.216 82 S C 0.740 175.379 174.600 0.066 0.000 0.987 82 S CA -0.090 57.917 58.200 -0.322 0.000 0.909 82 S CB 0.095 62.868 63.200 -0.712 0.000 0.781 82 S HN 0.608 nan 8.310 nan 0.000 0.521 83 A N 0.340 123.085 122.820 -0.125 0.000 2.594 83 A HA 0.699 5.020 4.320 0.002 0.000 0.296 83 A C -1.684 175.714 177.584 -0.310 0.000 1.061 83 A CA -0.769 51.234 52.037 -0.057 0.000 0.689 83 A CB 0.684 19.685 19.000 0.002 0.000 1.280 83 A HN 0.235 nan 8.150 nan 0.000 0.406 84 F N 0.958 120.938 119.950 0.049 0.000 2.532 84 F HA 0.722 5.250 4.527 0.002 0.000 0.321 84 F C 0.416 176.246 175.800 0.049 0.000 1.089 84 F CA -0.260 57.761 58.000 0.033 0.000 0.926 84 F CB 2.666 41.639 39.000 -0.045 0.000 1.168 84 F HN 0.512 nan 8.300 nan 0.000 0.459 85 K N 1.602 122.159 120.400 0.261 0.000 2.502 85 K HA 0.818 5.138 4.320 0.002 0.000 0.257 85 K C -1.852 174.858 176.600 0.183 0.000 0.938 85 K CA -1.007 55.402 56.287 0.203 0.000 0.819 85 K CB 3.251 35.831 32.500 0.133 0.000 1.333 85 K HN 0.330 nan 8.250 nan 0.000 0.434 86 V N 2.359 122.410 119.914 0.229 0.000 2.623 86 V HA 0.346 4.467 4.120 0.002 0.000 0.304 86 V C -1.247 175.031 176.094 0.305 0.000 1.054 86 V CA -0.782 61.648 62.300 0.217 0.000 0.882 86 V CB 1.880 33.887 31.823 0.307 0.000 1.002 86 V HN 0.740 nan 8.190 nan 0.000 0.424 87 Q N 3.965 123.929 119.800 0.274 0.000 2.359 87 Q HA 0.798 5.139 4.340 0.002 0.000 0.274 87 Q C -1.817 174.320 176.000 0.228 0.000 1.074 87 Q CA -0.721 55.204 55.803 0.204 0.000 0.810 87 Q CB 3.097 31.906 28.738 0.118 0.000 1.342 87 Q HN 0.571 nan 8.270 nan 0.000 0.427 88 L N 1.586 122.919 121.223 0.184 0.000 2.365 88 L HA 0.591 4.932 4.340 0.002 0.000 0.273 88 L C -0.869 176.071 176.870 0.117 0.000 1.000 88 L CA -0.342 54.605 54.840 0.178 0.000 0.819 88 L CB 2.091 44.273 42.059 0.205 0.000 1.284 88 L HN 0.544 nan 8.230 nan 0.000 0.418 89 Q N 2.619 122.487 119.800 0.114 0.000 2.268 89 Q HA 0.599 4.940 4.340 0.002 0.000 0.266 89 Q C -1.970 174.085 176.000 0.091 0.000 1.006 89 Q CA -0.528 55.327 55.803 0.085 0.000 0.824 89 Q CB 1.888 30.667 28.738 0.068 0.000 1.306 89 Q HN 0.607 nan 8.270 nan 0.000 0.424 90 L N 5.508 126.782 121.223 0.085 0.000 2.275 90 L HA 0.521 4.862 4.340 0.002 0.000 0.288 90 L C -2.124 174.788 176.870 0.070 0.000 1.046 90 L CA -2.027 52.867 54.840 0.090 0.000 0.805 90 L CB 1.150 43.269 42.059 0.100 0.000 1.193 90 L HN 0.526 nan 8.230 nan 0.000 0.426 91 P HA -0.072 nan 4.420 nan 0.000 0.265 91 P C 0.161 177.489 177.300 0.046 0.000 1.187 91 P CA 0.172 63.304 63.100 0.052 0.000 0.766 91 P CB 0.629 32.359 31.700 0.051 0.000 0.820 92 D N 2.283 122.704 120.400 0.036 0.000 2.203 92 D HA -0.222 4.419 4.640 0.002 0.000 0.199 92 D C 1.393 177.710 176.300 0.028 0.000 0.997 92 D CA 1.392 55.409 54.000 0.029 0.000 0.863 92 D CB -0.147 40.666 40.800 0.021 0.000 0.928 92 D HN 0.413 nan 8.370 nan 0.000 0.458 93 N N 0.261 118.979 118.700 0.030 0.000 2.461 93 N HA -0.098 4.643 4.740 0.002 0.000 0.188 93 N C -0.225 175.305 175.510 0.033 0.000 1.134 93 N CA 0.345 53.411 53.050 0.027 0.000 0.878 93 N CB -0.086 38.416 38.487 0.025 0.000 0.972 93 N HN 0.138 nan 8.380 nan 0.000 0.456 94 E N 0.999 121.226 120.200 0.045 0.000 2.360 94 E HA 0.022 4.373 4.350 0.002 0.000 0.269 94 E C 1.417 178.039 176.600 0.037 0.000 1.022 94 E CA -0.126 56.308 56.400 0.057 0.000 0.887 94 E CB 1.957 31.708 29.700 0.085 0.000 0.990 94 E HN 0.130 nan 8.360 nan 0.000 0.426 95 V N 0.164 120.091 119.914 0.021 0.000 2.951 95 V HA 0.136 4.257 4.120 0.002 0.000 0.255 95 V C 1.043 177.119 176.094 -0.029 0.000 1.088 95 V CA 0.552 62.844 62.300 -0.012 0.000 1.109 95 V CB -0.621 31.180 31.823 -0.037 0.000 0.724 95 V HN 0.536 nan 8.190 nan 0.000 0.471 96 A N 0.651 123.466 122.820 -0.007 0.000 2.483 96 A HA 0.449 4.770 4.320 0.002 0.000 0.238 96 A C 0.139 177.746 177.584 0.039 0.000 1.070 96 A CA 0.232 52.265 52.037 -0.006 0.000 0.770 96 A CB 0.020 19.113 19.000 0.155 0.000 1.008 96 A HN 0.721 nan 8.150 nan 0.000 0.497 97 Q N 0.302 120.122 119.800 0.034 0.000 2.423 97 Q HA 0.500 4.841 4.340 0.002 0.000 0.278 97 Q C -1.147 174.907 176.000 0.089 0.000 1.097 97 Q CA -0.631 55.205 55.803 0.054 0.000 0.809 97 Q CB 2.415 31.167 28.738 0.024 0.000 1.391 97 Q HN 0.725 nan 8.270 nan 0.000 0.428 98 I N 1.447 122.078 120.570 0.103 0.000 2.436 98 I HA -0.015 4.156 4.170 0.002 0.000 0.289 98 I C 0.921 177.106 176.117 0.113 0.000 1.083 98 I CA 0.417 61.800 61.300 0.138 0.000 1.372 98 I CB 1.031 39.130 38.000 0.164 0.000 1.408 98 I HN 0.699 nan 8.210 nan 0.000 0.516 99 S N 4.007 119.752 115.700 0.076 0.000 2.502 99 S HA 0.073 4.544 4.470 0.002 0.000 0.228 99 S C 0.363 174.879 174.600 -0.140 0.000 1.061 99 S CA 0.421 58.625 58.200 0.006 0.000 0.935 99 S CB 0.271 63.486 63.200 0.024 0.000 0.809 99 S HN 0.759 nan 8.310 nan 0.000 0.510 100 D N -1.497 118.780 120.400 -0.206 0.000 2.677 100 D HA 0.514 5.155 4.640 0.002 0.000 0.298 100 D C -1.821 174.199 176.300 -0.468 0.000 1.250 100 D CA -0.404 53.239 54.000 -0.594 0.000 0.888 100 D CB 1.800 42.440 40.800 -0.268 0.000 1.397 100 D HN 0.334 nan 8.370 nan 0.000 0.461 101 Y N -1.705 118.729 120.300 0.223 0.000 2.687 101 Y HA 0.591 5.142 4.550 0.002 0.000 0.338 101 Y C -1.837 174.340 175.900 0.462 0.000 1.189 101 Y CA -1.286 57.032 58.100 0.363 0.000 1.097 101 Y CB 1.108 39.739 38.460 0.284 0.000 1.342 101 Y HN 0.355 nan 8.280 nan 0.000 0.461 102 Y N 2.522 123.186 120.300 0.607 0.000 2.521 102 Y HA 0.585 5.136 4.550 0.002 0.000 0.332 102 Y C -3.034 173.069 175.900 0.339 0.000 1.121 102 Y CA -2.111 56.241 58.100 0.419 0.000 1.037 102 Y CB 2.854 41.448 38.460 0.223 0.000 1.330 102 Y HN 0.505 nan 8.280 nan 0.000 0.452 103 P HA 0.373 nan 4.420 nan 0.000 0.276 103 P C -1.117 176.174 177.300 -0.015 0.000 1.261 103 P CA -0.155 62.553 63.100 -0.653 0.000 0.800 103 P CB 1.645 33.083 31.700 -0.437 0.000 1.066 104 R N 0.042 120.462 120.500 -0.134 0.000 3.006 104 R HA 0.442 4.783 4.340 0.002 0.000 0.235 104 R C -0.006 176.294 176.300 -0.001 0.000 1.362 104 R CA -1.013 55.108 56.100 0.035 0.000 1.067 104 R CB 0.530 30.903 30.300 0.122 0.000 1.396 104 R HN 0.425 nan 8.270 nan 0.000 0.504 105 N N 1.056 119.757 118.700 0.002 0.000 2.488 105 N HA 0.114 4.855 4.740 0.002 0.000 0.274 105 N C -0.664 174.857 175.510 0.019 0.000 1.111 105 N CA -0.031 53.020 53.050 0.001 0.000 0.974 105 N CB 1.490 39.967 38.487 -0.017 0.000 1.089 105 N HN 0.513 nan 8.380 nan 0.000 0.465 106 S N 1.050 116.764 115.700 0.023 0.000 2.593 106 S HA 0.544 5.015 4.470 0.002 0.000 0.297 106 S C 0.367 174.984 174.600 0.028 0.000 1.112 106 S CA -0.946 57.275 58.200 0.034 0.000 1.043 106 S CB 1.092 64.318 63.200 0.042 0.000 1.054 106 S HN 0.388 nan 8.310 nan 0.000 0.516 107 I N 2.664 123.252 120.570 0.030 0.000 2.517 107 I HA 0.098 4.269 4.170 0.002 0.000 0.285 107 I C 0.098 176.231 176.117 0.026 0.000 1.106 107 I CA -0.062 61.252 61.300 0.023 0.000 1.402 107 I CB 0.122 38.135 38.000 0.023 0.000 1.399 107 I HN 0.594 nan 8.210 nan 0.000 0.535 108 D N 4.776 125.188 120.400 0.020 0.000 2.329 108 D HA 0.365 5.006 4.640 0.002 0.000 0.246 108 D C 0.355 176.669 176.300 0.023 0.000 1.111 108 D CA 0.087 54.102 54.000 0.025 0.000 0.941 108 D CB 1.621 42.432 40.800 0.018 0.000 1.169 108 D HN 0.611 nan 8.370 nan 0.000 0.441 109 T N -2.704 111.873 114.554 0.038 0.000 2.831 109 T HA 0.753 5.104 4.350 0.002 0.000 0.287 109 T C -0.625 174.113 174.700 0.065 0.000 1.070 109 T CA -0.950 61.175 62.100 0.042 0.000 1.010 109 T CB 2.569 71.466 68.868 0.048 0.000 1.264 109 T HN 0.523 nan 8.240 nan 0.000 0.532 110 K N -0.285 120.161 120.400 0.077 0.000 2.555 110 K HA 0.601 4.922 4.320 0.002 0.000 0.279 110 K C -1.460 175.220 176.600 0.133 0.000 0.986 110 K CA -0.913 55.450 56.287 0.126 0.000 0.880 110 K CB 2.432 34.978 32.500 0.076 0.000 1.474 110 K HN 0.807 nan 8.250 nan 0.000 0.433 111 E N 1.125 121.417 120.200 0.154 0.000 2.195 111 E HA 0.269 4.620 4.350 0.002 0.000 0.271 111 E C -1.826 174.877 176.600 0.172 0.000 0.923 111 E CA -0.861 55.620 56.400 0.135 0.000 0.790 111 E CB 1.399 31.148 29.700 0.083 0.000 1.155 111 E HN 0.553 nan 8.360 nan 0.000 0.402 112 Y N 3.287 123.620 120.300 0.055 0.000 2.350 112 Y HA 0.378 4.928 4.550 0.001 0.000 0.338 112 Y C -1.041 174.891 175.900 0.052 0.000 0.961 112 Y CA -0.613 57.527 58.100 0.067 0.000 1.100 112 Y CB 1.411 39.913 38.460 0.071 0.000 1.179 112 Y HN 0.505 nan 8.280 nan 0.000 0.454 113 N N 4.151 122.730 118.700 -0.201 0.000 2.569 113 N HA 0.227 4.968 4.740 0.002 0.000 0.254 113 N C -1.464 173.990 175.510 -0.094 0.000 1.004 113 N CA -0.507 52.499 53.050 -0.073 0.000 0.904 113 N CB 1.144 39.576 38.487 -0.093 0.000 1.165 113 N HN 0.549 nan 8.380 nan 0.000 0.513 114 S N 1.018 116.781 115.700 0.106 0.000 2.438 114 S HA 0.392 4.863 4.470 0.002 0.000 0.293 114 S C -0.027 174.614 174.600 0.068 0.000 1.141 114 S CA -0.468 57.821 58.200 0.147 0.000 1.080 114 S CB 1.346 64.727 63.200 0.301 0.000 0.978 114 S HN 0.218 nan 8.310 nan 0.000 0.479 115 T N 4.496 119.071 114.554 0.036 0.000 2.779 115 T HA 0.545 4.896 4.350 0.002 0.000 0.280 115 T C -0.852 173.843 174.700 -0.008 0.000 0.987 115 T CA -0.568 61.531 62.100 -0.002 0.000 0.966 115 T CB 1.040 69.892 68.868 -0.026 0.000 0.933 115 T HN 0.645 nan 8.240 nan 0.000 0.442 116 L N 3.399 124.600 121.223 -0.038 0.000 2.356 116 L HA 0.836 5.177 4.340 0.002 0.000 0.277 116 L C -0.427 176.347 176.870 -0.161 0.000 0.996 116 L CA -0.026 54.781 54.840 -0.056 0.000 0.822 116 L CB 1.877 43.919 42.059 -0.028 0.000 1.256 116 L HN 0.721 nan 8.230 nan 0.000 0.413 117 T N 4.629 119.085 114.554 -0.163 0.000 3.032 117 T HA 0.663 5.014 4.350 0.002 0.000 0.312 117 T C -1.561 173.029 174.700 -0.183 0.000 1.078 117 T CA -0.305 61.628 62.100 -0.278 0.000 1.028 117 T CB 0.541 69.303 68.868 -0.177 0.000 1.091 117 T HN 0.587 nan 8.240 nan 0.000 0.457 118 Y N 1.264 121.490 120.300 -0.122 0.000 2.524 118 Y HA 0.874 5.425 4.550 0.001 0.000 0.347 118 Y C -0.088 175.605 175.900 -0.346 0.000 1.005 118 Y CA -1.224 56.765 58.100 -0.184 0.000 1.025 118 Y CB 1.638 40.005 38.460 -0.155 0.000 1.275 118 Y HN 0.904 nan 8.280 nan 0.000 0.460 119 G N 1.438 110.129 108.800 -0.183 0.000 2.684 119 G HA2 0.686 4.647 3.960 0.002 0.000 0.290 119 G HA3 0.686 4.647 3.960 0.002 0.000 0.290 119 G C -2.269 172.352 174.900 -0.465 0.000 1.425 119 G CA -1.032 43.810 45.100 -0.429 0.000 0.822 119 G HN 0.456 nan 8.290 nan 0.000 0.482 120 F N 0.425 120.417 119.950 0.070 0.000 2.579 120 F HA 0.672 5.199 4.527 0.001 0.000 0.324 120 F C 0.075 175.894 175.800 0.031 0.000 1.058 120 F CA -1.511 56.514 58.000 0.041 0.000 0.944 120 F CB 2.473 41.492 39.000 0.031 0.000 1.245 120 F HN 0.491 nan 8.300 nan 0.000 0.477 121 N N -0.020 118.808 118.700 0.213 0.000 2.578 121 N HA 0.409 5.150 4.740 0.002 0.000 0.282 121 N C -1.058 174.505 175.510 0.087 0.000 1.119 121 N CA -0.509 52.612 53.050 0.118 0.000 0.948 121 N CB 1.483 40.016 38.487 0.076 0.000 1.546 121 N HN 0.817 nan 8.380 nan 0.000 0.525 122 G N 0.786 109.628 108.800 0.068 0.000 2.477 122 G HA2 0.510 4.471 3.960 0.002 0.000 0.304 122 G HA3 0.510 4.471 3.960 0.002 0.000 0.304 122 G C -0.695 174.225 174.900 0.033 0.000 1.175 122 G CA -0.358 44.768 45.100 0.044 0.000 0.907 122 G HN 0.735 nan 8.290 nan 0.000 0.509 123 N N -1.728 116.986 118.700 0.024 0.000 2.484 123 N HA 0.578 5.319 4.740 0.002 0.000 0.269 123 N C -1.613 173.905 175.510 0.014 0.000 1.237 123 N CA -0.429 52.633 53.050 0.019 0.000 0.838 123 N CB 2.444 40.943 38.487 0.019 0.000 1.593 123 N HN 0.348 nan 8.380 nan 0.000 0.485 124 V N 1.565 121.486 119.914 0.012 0.000 2.624 124 V HA 0.387 4.508 4.120 0.002 0.000 0.294 124 V C -0.115 175.983 176.094 0.008 0.000 1.077 124 V CA -0.626 61.679 62.300 0.009 0.000 0.905 124 V CB 1.202 33.029 31.823 0.008 0.000 1.025 124 V HN 0.816 nan 8.190 nan 0.000 0.440 125 T N 2.116 116.674 114.554 0.007 0.000 2.865 125 T HA 0.846 5.197 4.350 0.002 0.000 0.302 125 T C 0.403 175.106 174.700 0.005 0.000 1.078 125 T CA 0.043 62.147 62.100 0.006 0.000 0.942 125 T CB 1.434 70.305 68.868 0.006 0.000 1.387 125 T HN 1.288 nan 8.240 nan 0.000 0.557 126 G N 0.424 109.227 108.800 0.005 0.000 2.402 126 G HA2 0.476 4.436 3.960 0.002 0.000 0.301 126 G HA3 0.476 4.436 3.960 0.002 0.000 0.301 126 G C -2.535 172.367 174.900 0.004 0.000 1.615 126 G CA -0.932 44.170 45.100 0.004 0.000 0.889 126 G HN 0.818 nan 8.290 nan 0.000 0.647 127 D N -0.290 120.112 120.400 0.003 0.000 2.819 127 D HA 0.480 5.121 4.640 0.002 0.000 0.232 127 D C 0.747 177.049 176.300 0.002 0.000 1.160 127 D CA -0.558 53.444 54.000 0.003 0.000 0.858 127 D CB 1.714 42.516 40.800 0.003 0.000 1.610 127 D HN 0.373 nan 8.370 nan 0.000 0.481 128 D N 0.265 120.667 120.400 0.002 0.000 2.357 128 D HA -0.261 4.380 4.640 0.002 0.000 0.216 128 D C 1.484 177.785 176.300 0.002 0.000 0.973 128 D CA 1.706 55.708 54.000 0.002 0.000 0.912 128 D CB -0.859 39.942 40.800 0.002 0.000 0.900 128 D HN 0.527 nan 8.370 nan 0.000 0.501 129 T N -4.260 110.295 114.554 0.002 0.000 2.951 129 T HA 0.233 4.584 4.350 0.002 0.000 0.268 129 T C 1.845 176.546 174.700 0.002 0.000 1.073 129 T CA 1.134 63.235 62.100 0.002 0.000 1.134 129 T CB -0.135 68.734 68.868 0.002 0.000 0.884 129 T HN 0.497 nan 8.240 nan 0.000 0.479 130 G N 0.728 109.529 108.800 0.002 0.000 2.227 130 G HA2 -0.149 3.812 3.960 0.002 0.000 0.168 130 G HA3 -0.149 3.812 3.960 0.002 0.000 0.168 130 G C -0.074 174.827 174.900 0.002 0.000 1.006 130 G CA -0.070 45.031 45.100 0.002 0.000 0.684 130 G HN 0.791 nan 8.290 nan 0.000 0.489 131 K N 0.843 121.244 120.400 0.002 0.000 2.326 131 K HA 0.554 4.875 4.320 0.002 0.000 0.275 131 K C -0.324 176.278 176.600 0.002 0.000 1.018 131 K CA -0.231 56.057 56.287 0.002 0.000 0.962 131 K CB 0.240 32.741 32.500 0.002 0.000 0.953 131 K HN 0.029 nan 8.250 nan 0.000 0.475 132 I N 4.163 124.734 120.570 0.002 0.000 2.560 132 I HA 0.246 4.417 4.170 0.002 0.000 0.278 132 I C 0.280 176.399 176.117 0.003 0.000 1.089 132 I CA -0.342 60.959 61.300 0.003 0.000 1.086 132 I CB 0.702 38.703 38.000 0.002 0.000 1.202 132 I HN 0.845 nan 8.210 nan 0.000 0.471 133 G N 3.198 112.000 108.800 0.003 0.000 2.938 133 G HA2 0.897 4.858 3.960 0.002 0.000 0.258 133 G HA3 0.897 4.858 3.960 0.002 0.000 0.258 133 G C -0.579 174.324 174.900 0.005 0.000 1.356 133 G CA -0.783 44.319 45.100 0.004 0.000 1.052 133 G HN 0.692 nan 8.290 nan 0.000 0.550 134 G N -1.858 106.945 108.800 0.005 0.000 2.673 134 G HA2 0.575 4.536 3.960 0.002 0.000 0.292 134 G HA3 0.575 4.536 3.960 0.002 0.000 0.292 134 G C -2.319 172.586 174.900 0.009 0.000 1.450 134 G CA -0.517 44.587 45.100 0.007 0.000 0.837 134 G HN 0.993 nan 8.290 nan 0.000 0.505 135 L N 0.926 122.157 121.223 0.012 0.000 2.404 135 L HA 0.745 5.086 4.340 0.002 0.000 0.272 135 L C -0.989 175.893 176.870 0.021 0.000 0.980 135 L CA -0.721 54.128 54.840 0.015 0.000 0.836 135 L CB 1.399 43.468 42.059 0.016 0.000 1.238 135 L HN 0.477 nan 8.230 nan 0.000 0.408 136 I N 4.586 125.168 120.570 0.021 0.000 2.406 136 I HA 0.757 4.928 4.170 0.002 0.000 0.290 136 I C 0.369 176.509 176.117 0.039 0.000 0.999 136 I CA -0.421 60.896 61.300 0.028 0.000 1.124 136 I CB 1.808 39.816 38.000 0.012 0.000 1.289 136 I HN 0.750 nan 8.210 nan 0.000 0.441 137 G N 3.882 112.720 108.800 0.063 0.000 2.694 137 G HA2 0.859 4.820 3.960 0.002 0.000 0.290 137 G HA3 0.859 4.820 3.960 0.002 0.000 0.290 137 G C -1.738 173.240 174.900 0.130 0.000 1.386 137 G CA -0.511 44.634 45.100 0.075 0.000 0.872 137 G HN 0.748 nan 8.290 nan 0.000 0.475 138 A N -0.187 122.712 122.820 0.130 0.000 2.486 138 A HA 0.968 5.289 4.320 0.002 0.000 0.289 138 A C -0.696 176.948 177.584 0.099 0.000 1.176 138 A CA -0.495 51.653 52.037 0.184 0.000 0.757 138 A CB 2.053 21.201 19.000 0.247 0.000 1.337 138 A HN 1.750 nan 8.150 nan 0.000 0.423 139 N N -2.234 116.510 118.700 0.073 0.000 2.935 139 N HA 0.572 5.313 4.740 0.002 0.000 0.248 139 N C -1.687 173.854 175.510 0.052 0.000 1.276 139 N CA -0.552 52.526 53.050 0.046 0.000 0.906 139 N CB 1.506 40.008 38.487 0.025 0.000 1.564 139 N HN 0.629 nan 8.380 nan 0.000 0.500 140 V N -0.420 119.527 119.914 0.055 0.000 3.049 140 V HA 0.911 5.032 4.120 0.002 0.000 0.309 140 V C -1.032 175.089 176.094 0.045 0.000 1.148 140 V CA -0.680 61.666 62.300 0.077 0.000 0.990 140 V CB 1.934 33.813 31.823 0.094 0.000 1.039 140 V HN 1.121 nan 8.190 nan 0.000 0.430 141 S N 2.817 118.539 115.700 0.037 0.000 2.592 141 S HA 0.681 5.152 4.470 0.002 0.000 0.275 141 S C -1.457 173.154 174.600 0.019 0.000 1.169 141 S CA -0.649 57.563 58.200 0.020 0.000 0.958 141 S CB 1.479 64.680 63.200 0.002 0.000 1.095 141 S HN 0.491 nan 8.310 nan 0.000 0.471 142 I N 2.895 123.483 120.570 0.029 0.000 2.359 142 I HA 0.593 4.764 4.170 0.002 0.000 0.284 142 I C 0.588 176.734 176.117 0.048 0.000 1.018 142 I CA -0.046 61.276 61.300 0.037 0.000 1.173 142 I CB 0.816 38.841 38.000 0.041 0.000 1.326 142 I HN 1.010 nan 8.210 nan 0.000 0.462 143 G N 6.314 115.142 108.800 0.047 0.000 2.566 143 G HA2 0.597 4.558 3.960 0.002 0.000 0.311 143 G HA3 0.597 4.558 3.960 0.002 0.000 0.311 143 G C -1.062 173.889 174.900 0.086 0.000 1.322 143 G CA -0.279 44.859 45.100 0.064 0.000 0.969 143 G HN 0.675 nan 8.290 nan 0.000 0.490 144 H N -0.385 118.632 119.070 -0.088 0.000 2.690 144 H HA 0.760 5.317 4.556 0.001 0.000 0.368 144 H C -1.362 173.824 175.328 -0.237 0.000 1.150 144 H CA -0.856 55.071 56.048 -0.201 0.000 1.174 144 H CB 1.944 31.556 29.762 -0.251 0.000 1.684 144 H HN 0.277 nan 8.280 nan 0.000 0.538 145 T N 3.610 117.870 114.554 -0.491 0.000 2.841 145 T HA 0.378 4.729 4.350 0.002 0.000 0.283 145 T C -0.626 173.816 174.700 -0.431 0.000 1.000 145 T CA -0.666 61.165 62.100 -0.448 0.000 0.977 145 T CB 1.484 70.204 68.868 -0.247 0.000 0.979 145 T HN 0.478 nan 8.240 nan 0.000 0.446 146 L N 3.516 124.563 121.223 -0.293 0.000 2.333 146 L HA 0.631 4.972 4.340 0.002 0.000 0.280 146 L C -0.883 176.018 176.870 0.052 0.000 1.004 146 L CA -0.289 54.509 54.840 -0.070 0.000 0.820 146 L CB 0.937 43.023 42.059 0.046 0.000 1.247 146 L HN 0.506 nan 8.230 nan 0.000 0.416 147 K N 5.344 125.816 120.400 0.119 0.000 2.324 147 K HA 0.721 5.042 4.320 0.002 0.000 0.253 147 K C -1.834 174.912 176.600 0.244 0.000 0.932 147 K CA -0.668 55.652 56.287 0.055 0.000 0.799 147 K CB 2.287 34.781 32.500 -0.011 0.000 1.154 147 K HN 0.572 nan 8.250 nan 0.000 0.425 148 Y N -2.744 117.544 120.300 -0.020 0.000 2.662 148 Y HA 0.414 4.965 4.550 0.001 0.000 0.334 148 Y C -1.319 174.572 175.900 -0.016 0.000 1.185 148 Y CA -1.458 56.637 58.100 -0.009 0.000 1.074 148 Y CB 0.348 38.807 38.460 -0.001 0.000 1.330 148 Y HN 0.156 nan 8.280 nan 0.000 0.458 149 V N 2.416 122.392 119.914 0.104 0.000 2.539 149 V HA 0.462 4.583 4.120 0.002 0.000 0.292 149 V C -0.681 175.458 176.094 0.075 0.000 1.045 149 V CA -0.731 61.584 62.300 0.025 0.000 0.945 149 V CB 1.475 33.316 31.823 0.030 0.000 0.993 149 V HN 0.782 nan 8.190 nan 0.000 0.464 150 Q N 5.183 124.992 119.800 0.015 0.000 2.394 150 Q HA 0.372 4.713 4.340 0.002 0.000 0.261 150 Q C -2.559 173.433 176.000 -0.014 0.000 1.023 150 Q CA -1.642 54.177 55.803 0.025 0.000 0.720 150 Q CB 2.071 30.817 28.738 0.012 0.000 1.241 150 Q HN 0.573 nan 8.270 nan 0.000 0.483 151 P HA 0.027 nan 4.420 nan 0.000 0.272 151 P C -0.235 177.032 177.300 -0.054 0.000 1.223 151 P CA -0.158 62.947 63.100 0.008 0.000 0.784 151 P CB 1.236 32.967 31.700 0.051 0.000 0.923 152 D N 0.262 120.640 120.400 -0.037 0.000 2.123 152 D HA -0.047 4.594 4.640 0.002 0.000 0.196 152 D C 0.275 176.349 176.300 -0.377 0.000 0.992 152 D CA 1.576 55.461 54.000 -0.193 0.000 0.833 152 D CB -0.229 40.584 40.800 0.022 0.000 0.954 152 D HN 0.346 nan 8.370 nan 0.000 0.455 153 F N -0.387 119.520 119.950 -0.072 0.000 2.563 153 F HA 0.385 4.913 4.527 0.002 0.000 0.316 153 F C 0.226 176.022 175.800 -0.006 0.000 1.076 153 F CA -1.007 56.985 58.000 -0.014 0.000 0.921 153 F CB 1.891 40.940 39.000 0.082 0.000 1.209 153 F HN -0.568 nan 8.300 nan 0.000 0.462 154 K N 1.182 121.701 120.400 0.198 0.000 2.206 154 K HA 0.468 4.789 4.320 0.002 0.000 0.264 154 K C -0.942 175.728 176.600 0.117 0.000 0.967 154 K CA -0.678 55.681 56.287 0.120 0.000 0.844 154 K CB 1.692 34.236 32.500 0.072 0.000 1.099 154 K HN 0.492 nan 8.250 nan 0.000 0.441 155 T N 4.129 118.739 114.554 0.094 0.000 2.747 155 T HA 0.367 4.718 4.350 0.002 0.000 0.301 155 T C 0.055 174.802 174.700 0.078 0.000 0.952 155 T CA -0.325 61.829 62.100 0.090 0.000 0.983 155 T CB -0.137 68.808 68.868 0.128 0.000 0.930 155 T HN 0.323 nan 8.240 nan 0.000 0.494 156 I N 3.654 124.261 120.570 0.063 0.000 2.433 156 I HA 0.379 4.550 4.170 0.002 0.000 0.292 156 I C -0.469 175.619 176.117 -0.048 0.000 1.001 156 I CA -1.227 60.081 61.300 0.014 0.000 1.119 156 I CB 1.978 39.973 38.000 -0.007 0.000 1.289 156 I HN 0.361 nan 8.210 nan 0.000 0.438 157 L N 6.929 128.072 121.223 -0.133 0.000 2.278 157 L HA 0.315 4.656 4.340 0.002 0.000 0.287 157 L C 0.263 176.884 176.870 -0.416 0.000 1.072 157 L CA 0.240 54.812 54.840 -0.446 0.000 0.819 157 L CB 0.226 42.054 42.059 -0.386 0.000 1.176 157 L HN 0.472 nan 8.230 nan 0.000 0.435 158 E N 2.923 122.826 120.200 -0.495 0.000 2.390 158 E HA 0.112 4.463 4.350 0.002 0.000 0.261 158 E C -0.120 176.255 176.600 -0.376 0.000 1.076 158 E CA -0.341 55.853 56.400 -0.343 0.000 0.905 158 E CB 0.547 30.072 29.700 -0.291 0.000 0.984 158 E HN 0.659 nan 8.360 nan 0.000 0.427 159 S N 3.877 119.427 115.700 -0.251 0.000 2.629 159 S HA 0.053 4.524 4.470 0.002 0.000 0.302 159 S C -1.657 172.790 174.600 -0.255 0.000 1.244 159 S CA -0.729 57.340 58.200 -0.220 0.000 1.098 159 S CB -0.312 62.807 63.200 -0.135 0.000 0.858 159 S HN 0.356 nan 8.310 nan 0.000 0.502 160 P HA 0.466 nan 4.420 nan 0.000 0.283 160 P C -0.259 176.971 177.300 -0.117 0.000 1.271 160 P CA -0.535 62.394 63.100 -0.285 0.000 0.841 160 P CB 1.437 32.825 31.700 -0.519 0.000 1.122 161 T N -2.968 111.547 114.554 -0.064 0.000 2.724 161 T HA 0.341 4.692 4.350 0.002 0.000 0.274 161 T C 0.531 175.251 174.700 0.033 0.000 0.984 161 T CA -0.445 61.649 62.100 -0.010 0.000 1.024 161 T CB 0.505 69.363 68.868 -0.016 0.000 1.320 161 T HN 0.393 nan 8.240 nan 0.000 0.555 162 D N -0.808 119.615 120.400 0.038 0.000 2.339 162 D HA 0.142 4.783 4.640 0.002 0.000 0.217 162 D C 0.933 177.266 176.300 0.055 0.000 1.050 162 D CA -0.032 54.002 54.000 0.056 0.000 0.856 162 D CB 0.128 40.953 40.800 0.042 0.000 0.922 162 D HN 0.330 nan 8.370 nan 0.000 0.518 163 K N 0.094 120.519 120.400 0.041 0.000 2.464 163 K HA 0.154 4.474 4.320 0.002 0.000 0.206 163 K C 0.365 176.990 176.600 0.042 0.000 1.186 163 K CA 0.225 56.539 56.287 0.046 0.000 0.990 163 K CB 1.456 33.977 32.500 0.035 0.000 1.003 163 K HN 0.405 nan 8.250 nan 0.000 0.562 164 K N -0.481 119.930 120.400 0.018 0.000 2.542 164 K HA 0.549 4.869 4.320 0.002 0.000 0.259 164 K C -1.342 175.215 176.600 -0.073 0.000 0.932 164 K CA -0.842 55.442 56.287 -0.005 0.000 0.820 164 K CB 2.471 34.965 32.500 -0.011 0.000 1.345 164 K HN -0.186 nan 8.250 nan 0.000 0.432 165 V N 0.522 120.371 119.914 -0.109 0.000 3.087 165 V HA 0.913 5.034 4.120 0.002 0.000 0.306 165 V C -1.250 174.632 176.094 -0.353 0.000 1.187 165 V CA 0.208 62.321 62.300 -0.312 0.000 0.999 165 V CB 2.084 33.721 31.823 -0.310 0.000 1.049 165 V HN 1.151 nan 8.190 nan 0.000 0.431 166 G N 3.869 112.289 108.800 -0.633 0.000 2.646 166 G HA2 0.574 4.535 3.960 0.002 0.000 0.291 166 G HA3 0.574 4.535 3.960 0.002 0.000 0.291 166 G C -2.056 172.420 174.900 -0.706 0.000 1.445 166 G CA -0.562 44.269 45.100 -0.449 0.000 0.814 166 G HN 0.715 nan 8.290 nan 0.000 0.495 167 W N 0.425 121.559 121.300 -0.276 0.000 2.864 167 W HA 0.615 5.276 4.660 0.002 0.000 0.343 167 W C -0.337 176.061 176.519 -0.200 0.000 1.109 167 W CA -0.790 56.313 57.345 -0.403 0.000 1.192 167 W CB 2.716 31.555 29.460 -1.036 0.000 1.426 167 W HN 0.693 nan 8.180 nan 0.000 0.529 168 K N 0.019 120.455 120.400 0.059 0.000 2.482 168 K HA 0.656 4.977 4.320 0.002 0.000 0.251 168 K C -1.583 175.065 176.600 0.079 0.000 0.936 168 K CA -0.845 55.490 56.287 0.080 0.000 0.791 168 K CB 2.087 34.612 32.500 0.043 0.000 1.213 168 K HN 0.131 nan 8.250 nan 0.000 0.428 169 V N 4.985 124.947 119.914 0.080 0.000 2.275 169 V HA 0.290 4.410 4.120 0.002 0.000 0.272 169 V C -0.013 176.245 176.094 0.274 0.000 1.028 169 V CA -0.683 61.631 62.300 0.024 0.000 0.810 169 V CB 0.186 31.716 31.823 -0.487 0.000 1.043 169 V HN 0.801 nan 8.190 nan 0.000 0.453 170 I N 0.858 121.616 120.570 0.312 0.000 2.498 170 I HA 0.627 4.797 4.170 0.002 0.000 0.301 170 I C -0.184 176.205 176.117 0.454 0.000 0.984 170 I CA -0.712 60.816 61.300 0.380 0.000 1.204 170 I CB 1.371 39.489 38.000 0.197 0.000 1.362 170 I HN 0.431 nan 8.210 nan 0.000 0.471 171 F N 5.122 125.176 119.950 0.174 0.000 2.578 171 F HA 0.122 4.649 4.527 0.001 0.000 0.376 171 F C 0.862 176.591 175.800 -0.119 0.000 1.085 171 F CA 0.423 58.210 58.000 -0.356 0.000 1.260 171 F CB 0.527 39.500 39.000 -0.045 0.000 1.095 171 F HN 0.768 nan 8.300 nan 0.000 0.573 172 N N 3.092 121.316 118.700 -0.794 0.000 2.433 172 N HA 0.138 4.879 4.740 0.002 0.000 0.213 172 N C -1.130 174.054 175.510 -0.543 0.000 1.032 172 N CA 0.876 53.669 53.050 -0.428 0.000 1.047 172 N CB 0.101 38.413 38.487 -0.291 0.000 1.293 172 N HN 0.775 nan 8.380 nan 0.000 0.524 173 N N -0.961 117.272 118.700 -0.778 0.000 2.927 173 N HA 0.333 5.074 4.740 0.002 0.000 0.248 173 N C -1.664 173.567 175.510 -0.464 0.000 1.443 173 N CA -0.701 52.085 53.050 -0.440 0.000 0.870 173 N CB 1.505 39.912 38.487 -0.133 0.000 1.444 173 N HN 0.251 nan 8.380 nan 0.000 0.519 174 M N 0.736 120.278 119.600 -0.097 0.000 2.413 174 M HA 0.442 4.923 4.480 0.002 0.000 0.287 174 M C -1.783 174.543 176.300 0.042 0.000 1.186 174 M CA -0.849 54.446 55.300 -0.009 0.000 0.927 174 M CB 2.097 34.803 32.600 0.176 0.000 1.715 174 M HN 0.405 nan 8.290 nan 0.000 0.478 175 V N 4.067 123.997 119.914 0.027 0.000 2.508 175 V HA 0.224 4.344 4.120 0.002 0.000 0.281 175 V C 0.024 176.188 176.094 0.117 0.000 1.041 175 V CA -0.298 62.026 62.300 0.039 0.000 1.016 175 V CB 0.903 32.738 31.823 0.019 0.000 0.984 175 V HN 0.759 nan 8.190 nan 0.000 0.478 176 N N 4.587 123.402 118.700 0.192 0.000 2.558 176 N HA 0.211 4.952 4.740 0.002 0.000 0.242 176 N C 0.014 175.636 175.510 0.188 0.000 0.979 176 N CA -0.375 52.799 53.050 0.207 0.000 0.931 176 N CB 0.637 39.296 38.487 0.287 0.000 1.122 176 N HN 0.741 nan 8.380 nan 0.000 0.508 177 Q N 2.727 122.606 119.800 0.131 0.000 2.452 177 Q HA -0.295 4.046 4.340 0.002 0.000 0.318 177 Q C -0.473 175.685 176.000 0.264 0.000 1.386 177 Q CA 0.880 56.761 55.803 0.130 0.000 0.872 177 Q CB -1.887 26.879 28.738 0.046 0.000 1.151 177 Q HN 0.885 nan 8.270 nan 0.000 0.417 178 N N -3.610 115.220 118.700 0.216 0.000 2.909 178 N HA -0.209 4.532 4.740 0.002 0.000 0.242 178 N C -0.762 174.876 175.510 0.214 0.000 0.975 178 N CA 1.083 54.246 53.050 0.188 0.000 0.921 178 N CB -0.551 38.034 38.487 0.163 0.000 1.112 178 N HN 0.484 nan 8.380 nan 0.000 0.581 179 W N 0.334 121.618 121.300 -0.027 0.000 2.736 179 W HA 0.701 5.361 4.660 0.001 0.000 0.355 179 W C 1.033 177.397 176.519 -0.258 0.000 1.102 179 W CA 0.987 58.290 57.345 -0.070 0.000 1.164 179 W CB 0.836 30.327 29.460 0.051 0.000 1.422 179 W HN 0.173 nan 8.180 nan 0.000 0.572 180 G N 0.966 109.600 108.800 -0.277 0.000 2.601 180 G HA2 -0.150 3.811 3.960 0.002 0.000 0.224 180 G HA3 -0.150 3.811 3.960 0.002 0.000 0.224 180 G C -2.298 172.376 174.900 -0.377 0.000 1.171 180 G CA -0.564 44.076 45.100 -0.767 0.000 1.009 180 G HN 0.512 nan 8.290 nan 0.000 0.589 181 P HA 0.569 nan 4.420 nan 0.000 0.272 181 P C -1.276 175.791 177.300 -0.388 0.000 1.240 181 P CA 0.029 62.954 63.100 -0.292 0.000 0.791 181 P CB 0.471 32.085 31.700 -0.143 0.000 0.978 182 Y N 0.124 120.434 120.300 0.017 0.000 2.528 182 Y HA 0.415 4.966 4.550 0.001 0.000 0.335 182 Y C 0.850 176.797 175.900 0.078 0.000 1.093 182 Y CA -0.212 57.901 58.100 0.022 0.000 1.134 182 Y CB 1.298 39.726 38.460 -0.053 0.000 1.253 182 Y HN 0.449 nan 8.280 nan 0.000 0.478 183 D N -1.403 119.174 120.400 0.296 0.000 2.781 183 D HA 0.337 4.978 4.640 0.002 0.000 0.295 183 D C 0.207 176.668 176.300 0.268 0.000 1.143 183 D CA -0.863 53.345 54.000 0.346 0.000 1.076 183 D CB 0.657 41.610 40.800 0.256 0.000 1.444 183 D HN 0.367 nan 8.370 nan 0.000 0.567 184 R N -0.590 120.091 120.500 0.302 0.000 2.328 184 R HA 0.043 4.384 4.340 0.002 0.000 0.207 184 R C -0.140 176.299 176.300 0.231 0.000 1.056 184 R CA 0.872 57.130 56.100 0.263 0.000 1.016 184 R CB -0.109 30.358 30.300 0.279 0.000 0.872 184 R HN 0.445 nan 8.270 nan 0.000 0.471 185 D N -0.318 120.214 120.400 0.221 0.000 2.441 185 D HA 0.062 4.703 4.640 0.002 0.000 0.210 185 D C -0.114 176.350 176.300 0.273 0.000 1.102 185 D CA 0.110 54.235 54.000 0.208 0.000 0.840 185 D CB 0.481 41.373 40.800 0.153 0.000 0.990 185 D HN -0.128 nan 8.370 nan 0.000 0.505 186 S N 1.177 117.050 115.700 0.288 0.000 2.575 186 S HA -0.022 4.449 4.470 0.002 0.000 0.295 186 S C -0.388 174.455 174.600 0.405 0.000 1.267 186 S CA 0.154 58.552 58.200 0.331 0.000 1.074 186 S CB 0.633 64.068 63.200 0.392 0.000 0.829 186 S HN 0.301 nan 8.310 nan 0.000 0.497 187 W N 4.953 126.343 121.300 0.149 0.000 3.042 187 W HA 0.312 4.973 4.660 0.001 0.000 0.337 187 W C -1.347 175.250 176.519 0.130 0.000 1.086 187 W CA -0.631 56.787 57.345 0.121 0.000 1.236 187 W CB 1.335 30.850 29.460 0.092 0.000 1.381 187 W HN 0.546 nan 8.180 nan 0.000 0.472 188 N N 7.268 125.617 118.700 -0.586 0.000 2.354 188 N HA 0.273 5.014 4.740 0.002 0.000 0.287 188 N C -1.570 173.581 175.510 -0.598 0.000 1.016 188 N CA -1.662 51.192 53.050 -0.326 0.000 0.871 188 N CB 2.996 41.434 38.487 -0.081 0.000 1.299 188 N HN 0.123 nan 8.380 nan 0.000 0.482 189 P HA -0.111 nan 4.420 nan 0.000 0.219 189 P C 1.110 178.277 177.300 -0.222 0.000 1.146 189 P CA 0.961 64.006 63.100 -0.091 0.000 0.808 189 P CB 0.683 32.405 31.700 0.036 0.000 0.779 190 V N -2.124 117.594 119.914 -0.328 0.000 2.575 190 V HA -0.057 4.064 4.120 0.002 0.000 0.242 190 V C 2.025 177.641 176.094 -0.797 0.000 1.045 190 V CA 1.398 63.352 62.300 -0.577 0.000 1.065 190 V CB -1.106 30.258 31.823 -0.765 0.000 0.717 190 V HN -0.038 nan 8.190 nan 0.000 0.467 191 Y N 0.346 120.458 120.300 -0.313 0.000 2.444 191 Y HA 0.569 5.120 4.550 0.002 0.000 0.249 191 Y C 1.639 177.258 175.900 -0.469 0.000 1.134 191 Y CA 0.348 58.255 58.100 -0.321 0.000 1.261 191 Y CB 0.174 38.496 38.460 -0.229 0.000 1.143 191 Y HN 0.313 nan 8.280 nan 0.000 0.523 192 G N 1.317 109.668 108.800 -0.749 0.000 2.528 192 G HA2 -0.340 3.621 3.960 0.002 0.000 0.262 192 G HA3 -0.340 3.621 3.960 0.002 0.000 0.262 192 G C -0.436 174.065 174.900 -0.666 0.000 1.200 192 G CA -0.151 44.100 45.100 -1.415 0.000 0.951 192 G HN 0.319 nan 8.290 nan 0.000 0.566 193 N N 1.605 120.188 118.700 -0.195 0.000 2.408 193 N HA 0.313 5.054 4.740 0.002 0.000 0.257 193 N C 1.055 176.575 175.510 0.016 0.000 1.064 193 N CA 0.125 53.218 53.050 0.071 0.000 0.952 193 N CB 0.913 39.596 38.487 0.326 0.000 1.093 193 N HN 0.609 nan 8.380 nan 0.000 0.490 194 Q N 3.688 123.305 119.800 -0.305 0.000 2.280 194 Q HA 0.118 4.459 4.340 0.002 0.000 0.202 194 Q C 1.648 177.238 176.000 -0.684 0.000 0.903 194 Q CA -0.296 55.218 55.803 -0.483 0.000 0.948 194 Q CB 0.573 28.847 28.738 -0.773 0.000 1.058 194 Q HN 0.640 nan 8.270 nan 0.000 0.493 195 L N -0.120 120.741 121.223 -0.604 0.000 2.040 195 L HA -0.248 4.093 4.340 0.002 0.000 0.228 195 L C 0.661 176.924 176.870 -1.011 0.000 1.092 195 L CA 1.794 56.118 54.840 -0.860 0.000 0.805 195 L CB 0.006 41.371 42.059 -1.157 0.000 0.905 195 L HN 0.325 nan 8.230 nan 0.000 0.443 196 F N -1.772 117.696 119.950 -0.802 0.000 2.764 196 F HA 0.292 4.820 4.527 0.002 0.000 0.310 196 F C 0.644 176.367 175.800 -0.128 0.000 1.124 196 F CA -0.435 57.275 58.000 -0.485 0.000 1.252 196 F CB -0.112 38.528 39.000 -0.600 0.000 1.010 196 F HN -0.030 nan 8.300 nan 0.000 0.518 197 M N 1.489 121.107 119.600 0.030 0.000 2.188 197 M HA 0.102 4.583 4.480 0.002 0.000 0.354 197 M C 1.497 177.745 176.300 -0.087 0.000 1.342 197 M CA 0.156 55.461 55.300 0.009 0.000 1.117 197 M CB 0.931 33.501 32.600 -0.049 0.000 1.670 197 M HN 0.178 nan 8.290 nan 0.000 0.466 198 K N 2.713 123.040 120.400 -0.122 0.000 2.021 198 K HA -0.001 4.320 4.320 0.002 0.000 0.205 198 K C 0.306 176.818 176.600 -0.147 0.000 1.047 198 K CA 1.563 57.784 56.287 -0.111 0.000 0.943 198 K CB 0.200 32.636 32.500 -0.107 0.000 0.725 198 K HN 0.840 nan 8.250 nan 0.000 0.439 199 T N -2.520 111.931 114.554 -0.172 0.000 2.907 199 T HA 0.417 4.768 4.350 0.002 0.000 0.292 199 T C 0.592 175.280 174.700 -0.020 0.000 1.043 199 T CA -0.935 61.105 62.100 -0.099 0.000 1.003 199 T CB 2.304 71.167 68.868 -0.008 0.000 1.084 199 T HN 0.053 nan 8.240 nan 0.000 0.483 200 R N 0.767 121.253 120.500 -0.024 0.000 2.080 200 R HA 0.149 4.490 4.340 0.002 0.000 0.222 200 R C 0.595 177.118 176.300 0.372 0.000 1.107 200 R CA 1.022 57.154 56.100 0.053 0.000 0.980 200 R CB -0.060 30.061 30.300 -0.299 0.000 0.879 200 R HN 0.606 nan 8.270 nan 0.000 0.439 201 N N -0.619 118.274 118.700 0.321 0.000 2.291 201 N HA 0.120 4.861 4.740 0.002 0.000 0.244 201 N C -0.469 175.297 175.510 0.427 0.000 1.216 201 N CA -0.098 53.180 53.050 0.380 0.000 0.879 201 N CB 1.591 40.210 38.487 0.221 0.000 1.167 201 N HN 0.096 nan 8.380 nan 0.000 0.515 202 G N 0.505 109.595 108.800 0.482 0.000 2.353 202 G HA2 0.152 4.113 3.960 0.002 0.000 0.239 202 G HA3 0.152 4.113 3.960 0.002 0.000 0.239 202 G C 0.367 175.461 174.900 0.323 0.000 1.295 202 G CA -0.259 45.042 45.100 0.335 0.000 0.884 202 G HN 0.247 nan 8.290 nan 0.000 0.537 203 S N 1.473 117.224 115.700 0.085 0.000 3.489 203 S HA 0.559 5.030 4.470 0.002 0.000 0.227 203 S C 0.109 174.682 174.600 -0.045 0.000 1.360 203 S CA -0.663 57.480 58.200 -0.095 0.000 0.934 203 S CB -0.243 62.889 63.200 -0.112 0.000 1.410 203 S HN 0.586 nan 8.310 nan 0.000 0.483 204 M N -0.884 118.743 119.600 0.046 0.000 2.924 204 M HA 0.551 5.032 4.480 0.002 0.000 0.271 204 M C -0.722 175.639 176.300 0.101 0.000 1.280 204 M CA -0.979 54.343 55.300 0.038 0.000 0.813 204 M CB 0.526 33.138 32.600 0.019 0.000 1.658 204 M HN 0.074 nan 8.290 nan 0.000 0.467 205 K N 0.566 120.986 120.400 0.033 0.000 2.489 205 K HA 0.418 4.739 4.320 0.002 0.000 0.278 205 K C 0.965 177.561 176.600 -0.008 0.000 1.000 205 K CA 0.696 57.007 56.287 0.039 0.000 1.012 205 K CB 0.749 33.252 32.500 0.006 0.000 0.903 205 K HN 0.767 nan 8.250 nan 0.000 0.485 206 A N 4.313 127.170 122.820 0.060 0.000 1.917 206 A HA -0.219 4.102 4.320 0.002 0.000 0.219 206 A C 2.046 179.383 177.584 -0.411 0.000 1.182 206 A CA 2.137 54.035 52.037 -0.231 0.000 0.633 206 A CB -0.828 18.225 19.000 0.089 0.000 0.819 206 A HN 0.886 nan 8.150 nan 0.000 0.448 207 A N -0.934 121.819 122.820 -0.111 0.000 2.178 207 A HA -0.085 4.236 4.320 0.002 0.000 0.218 207 A C 1.226 178.817 177.584 0.012 0.000 1.157 207 A CA 1.693 53.758 52.037 0.047 0.000 0.689 207 A CB -0.311 18.739 19.000 0.084 0.000 0.787 207 A HN 0.428 nan 8.150 nan 0.000 0.465 208 D N -1.562 118.759 120.400 -0.132 0.000 2.395 208 D HA 0.058 4.699 4.640 0.002 0.000 0.213 208 D C 0.661 176.831 176.300 -0.217 0.000 1.110 208 D CA 0.102 54.044 54.000 -0.098 0.000 0.835 208 D CB 0.006 40.771 40.800 -0.059 0.000 0.965 208 D HN 0.363 nan 8.370 nan 0.000 0.505 209 N N -0.154 118.241 118.700 -0.509 0.000 2.279 209 N HA 0.060 4.801 4.740 0.002 0.000 0.226 209 N C -0.852 174.328 175.510 -0.549 0.000 1.126 209 N CA -0.120 52.557 53.050 -0.622 0.000 0.846 209 N CB 0.007 37.827 38.487 -1.111 0.000 1.050 209 N HN -0.156 nan 8.380 nan 0.000 0.502 210 F N 0.332 120.218 119.950 -0.106 0.000 2.379 210 F HA 0.350 4.878 4.527 0.002 0.000 0.332 210 F C 0.584 176.402 175.800 0.030 0.000 1.096 210 F CA -1.159 56.838 58.000 -0.006 0.000 1.105 210 F CB 0.494 39.492 39.000 -0.003 0.000 1.189 210 F HN -0.125 nan 8.300 nan 0.000 0.515 211 L N 2.673 124.069 121.223 0.287 0.000 2.514 211 L HA 0.011 4.352 4.340 0.002 0.000 0.280 211 L C 0.236 177.204 176.870 0.164 0.000 1.223 211 L CA 0.138 55.086 54.840 0.179 0.000 0.864 211 L CB -0.118 42.061 42.059 0.199 0.000 1.118 211 L HN 0.516 nan 8.230 nan 0.000 0.494 212 D N 6.605 127.050 120.400 0.075 0.000 2.401 212 D HA 0.056 4.697 4.640 0.002 0.000 0.254 212 D C -1.622 174.642 176.300 -0.061 0.000 1.192 212 D CA -1.692 52.331 54.000 0.040 0.000 0.885 212 D CB 1.232 42.045 40.800 0.022 0.000 1.147 212 D HN 0.409 nan 8.370 nan 0.000 0.478 213 P HA -0.179 nan 4.420 nan 0.000 0.218 213 P C 0.581 177.762 177.300 -0.197 0.000 1.146 213 P CA 0.852 63.719 63.100 -0.387 0.000 0.813 213 P CB 0.377 31.895 31.700 -0.304 0.000 0.778 214 N N 0.130 118.777 118.700 -0.087 0.000 2.459 214 N HA -0.055 4.686 4.740 0.002 0.000 0.181 214 N C 1.263 176.757 175.510 -0.027 0.000 1.046 214 N CA 0.838 53.862 53.050 -0.043 0.000 0.904 214 N CB -0.255 38.221 38.487 -0.018 0.000 0.964 214 N HN 0.370 nan 8.380 nan 0.000 0.444 215 K N -0.135 120.247 120.400 -0.030 0.000 2.410 215 K HA 0.334 4.655 4.320 0.002 0.000 0.200 215 K C 0.058 176.667 176.600 0.016 0.000 1.023 215 K CA -0.189 56.100 56.287 0.003 0.000 1.149 215 K CB 0.912 33.422 32.500 0.016 0.000 0.859 215 K HN 0.024 nan 8.250 nan 0.000 0.514 216 A N 0.643 123.451 122.820 -0.020 0.000 2.435 216 A HA 0.402 4.723 4.320 0.002 0.000 0.296 216 A C -0.458 177.158 177.584 0.054 0.000 1.147 216 A CA -0.613 51.440 52.037 0.027 0.000 0.775 216 A CB 1.332 20.294 19.000 -0.064 0.000 1.340 216 A HN 0.037 nan 8.150 nan 0.000 0.427 217 S N 0.258 116.058 115.700 0.166 0.000 2.626 217 S HA 0.086 4.557 4.470 0.002 0.000 0.303 217 S C 1.510 176.220 174.600 0.184 0.000 1.256 217 S CA 0.309 58.650 58.200 0.234 0.000 1.069 217 S CB -0.004 63.470 63.200 0.456 0.000 0.807 217 S HN 1.614 nan 8.310 nan 0.000 0.500 218 S N 5.168 120.942 115.700 0.124 0.000 2.469 218 S HA -0.106 4.365 4.470 0.002 0.000 0.238 218 S C 1.569 176.235 174.600 0.109 0.000 0.998 218 S CA 0.675 58.920 58.200 0.075 0.000 0.957 218 S CB -0.389 62.835 63.200 0.040 0.000 0.764 218 S HN 0.645 nan 8.310 nan 0.000 0.514 219 L N 1.168 122.490 121.223 0.164 0.000 2.141 219 L HA 0.128 4.469 4.340 0.002 0.000 0.209 219 L C 2.364 179.452 176.870 0.363 0.000 1.094 219 L CA 1.158 56.070 54.840 0.120 0.000 0.763 219 L CB -0.841 41.118 42.059 -0.166 0.000 0.908 219 L HN 0.335 nan 8.230 nan 0.000 0.437 220 L N -1.426 120.061 121.223 0.441 0.000 2.079 220 L HA -0.236 4.105 4.340 0.002 0.000 0.210 220 L C 2.388 179.451 176.870 0.323 0.000 1.081 220 L CA 1.629 56.747 54.840 0.464 0.000 0.752 220 L CB -0.517 41.699 42.059 0.262 0.000 0.896 220 L HN 0.468 nan 8.230 nan 0.000 0.433 221 S N -2.718 113.080 115.700 0.164 0.000 2.783 221 S HA 0.019 4.490 4.470 0.002 0.000 0.205 221 S C 1.916 176.599 174.600 0.139 0.000 0.910 221 S CA 0.363 58.650 58.200 0.145 0.000 0.861 221 S CB -0.108 63.108 63.200 0.027 0.000 0.830 221 S HN 0.123 nan 8.310 nan 0.000 0.630 222 S N 1.353 117.103 115.700 0.084 0.000 2.419 222 S HA 0.403 4.874 4.470 0.002 0.000 0.233 222 S C 1.149 175.789 174.600 0.067 0.000 1.016 222 S CA 0.829 59.065 58.200 0.060 0.000 0.974 222 S CB -0.989 62.223 63.200 0.020 0.000 0.786 222 S HN 1.315 nan 8.310 nan 0.000 0.492 223 G N 0.484 109.337 108.800 0.089 0.000 2.525 223 G HA2 -0.006 3.955 3.960 0.002 0.000 0.685 223 G HA3 -0.006 3.955 3.960 0.002 0.000 0.685 223 G C -1.055 173.745 174.900 -0.168 0.000 1.290 223 G CA -0.694 44.427 45.100 0.035 0.000 0.915 223 G HN 0.273 nan 8.290 nan 0.000 0.548 224 F N 0.889 120.460 119.950 -0.632 0.000 2.469 224 F HA 0.766 5.294 4.527 0.002 0.000 0.332 224 F C 0.245 175.774 175.800 -0.452 0.000 1.103 224 F CA -0.703 56.853 58.000 -0.741 0.000 0.979 224 F CB 2.323 40.447 39.000 -1.459 0.000 1.137 224 F HN 0.498 nan 8.300 nan 0.000 0.463 225 S N 7.366 122.252 115.700 -1.355 0.000 2.461 225 S HA 0.408 4.879 4.470 0.002 0.000 0.322 225 S C -2.621 171.043 174.600 -1.561 0.000 1.063 225 S CA -1.174 56.393 58.200 -1.056 0.000 1.120 225 S CB 0.894 63.743 63.200 -0.585 0.000 0.968 225 S HN 0.391 nan 8.310 nan 0.000 0.467 226 P HA 0.187 nan 4.420 nan 0.000 0.268 226 P C -0.443 176.218 177.300 -1.065 0.000 1.205 226 P CA 0.074 62.404 63.100 -1.285 0.000 0.771 226 P CB 0.404 31.583 31.700 -0.867 0.000 0.858 227 D N 2.438 122.077 120.400 -1.269 0.000 3.060 227 D HA 0.237 4.878 4.640 0.002 0.000 0.326 227 D C -1.284 174.712 176.300 -0.506 0.000 1.253 227 D CA -0.242 53.370 54.000 -0.647 0.000 0.737 227 D CB -0.490 40.072 40.800 -0.398 0.000 1.260 227 D HN 0.116 nan 8.370 nan 0.000 0.542 228 F N 0.543 120.260 119.950 -0.388 0.000 2.483 228 F HA 0.832 5.360 4.527 0.002 0.000 0.329 228 F C 0.742 176.356 175.800 -0.311 0.000 1.064 228 F CA -1.399 56.206 58.000 -0.659 0.000 0.986 228 F CB 1.856 39.944 39.000 -1.520 0.000 1.218 228 F HN 0.042 nan 8.300 nan 0.000 0.484 229 A N 0.878 123.737 122.820 0.064 0.000 2.414 229 A HA 0.819 5.140 4.320 0.002 0.000 0.306 229 A C -1.046 176.785 177.584 0.411 0.000 1.054 229 A CA -0.599 51.568 52.037 0.216 0.000 0.724 229 A CB 1.603 20.733 19.000 0.216 0.000 1.267 229 A HN 0.665 nan 8.150 nan 0.000 0.418 230 T N 1.521 116.287 114.554 0.353 0.000 2.928 230 T HA 0.536 4.887 4.350 0.002 0.000 0.296 230 T C -0.550 174.285 174.700 0.224 0.000 1.000 230 T CA -0.364 61.969 62.100 0.387 0.000 0.989 230 T CB 1.168 70.274 68.868 0.397 0.000 1.005 230 T HN 1.568 nan 8.240 nan 0.000 0.442 231 V N 3.134 123.158 119.914 0.183 0.000 2.435 231 V HA 0.792 4.913 4.120 0.002 0.000 0.290 231 V C -0.722 175.455 176.094 0.138 0.000 1.030 231 V CA -0.658 61.717 62.300 0.124 0.000 0.881 231 V CB 0.814 32.685 31.823 0.080 0.000 0.983 231 V HN 0.864 nan 8.190 nan 0.000 0.445 232 I N 5.222 125.892 120.570 0.168 0.000 2.509 232 I HA 0.568 4.739 4.170 0.002 0.000 0.293 232 I C 0.297 176.556 176.117 0.237 0.000 1.020 232 I CA -0.429 60.999 61.300 0.214 0.000 1.088 232 I CB 2.522 40.694 38.000 0.286 0.000 1.267 232 I HN 0.911 nan 8.210 nan 0.000 0.430 233 T N 2.954 117.573 114.554 0.108 0.000 2.918 233 T HA 0.791 5.142 4.350 0.002 0.000 0.286 233 T C -0.589 173.970 174.700 -0.235 0.000 1.026 233 T CA -0.771 61.322 62.100 -0.012 0.000 1.031 233 T CB 2.195 71.059 68.868 -0.006 0.000 1.046 233 T HN 0.450 nan 8.240 nan 0.000 0.479 234 M N 2.633 121.953 119.600 -0.468 0.000 2.324 234 M HA 0.429 4.910 4.480 0.002 0.000 0.288 234 M C -1.632 174.403 176.300 -0.443 0.000 1.097 234 M CA -0.675 54.206 55.300 -0.699 0.000 0.928 234 M CB 1.983 33.520 32.600 -1.772 0.000 1.648 234 M HN 0.805 nan 8.290 nan 0.000 0.460 235 D N 2.777 122.989 120.400 -0.312 0.000 2.425 235 D HA 0.180 4.821 4.640 0.002 0.000 0.247 235 D C 0.542 176.727 176.300 -0.192 0.000 1.147 235 D CA 0.481 54.359 54.000 -0.203 0.000 0.879 235 D CB 1.044 41.756 40.800 -0.146 0.000 1.179 235 D HN 0.728 nan 8.370 nan 0.000 0.456 236 R N 2.523 122.945 120.500 -0.130 0.000 2.189 236 R HA -0.017 4.324 4.340 0.002 0.000 0.223 236 R C 1.348 177.611 176.300 -0.062 0.000 1.092 236 R CA 0.663 56.712 56.100 -0.084 0.000 0.989 236 R CB 0.167 30.441 30.300 -0.044 0.000 0.876 236 R HN 0.426 nan 8.270 nan 0.000 0.457 237 K N 0.553 120.914 120.400 -0.065 0.000 2.400 237 K HA 0.138 4.459 4.320 0.002 0.000 0.194 237 K C 0.594 177.166 176.600 -0.047 0.000 1.033 237 K CA 0.149 56.408 56.287 -0.046 0.000 1.021 237 K CB 0.327 32.802 32.500 -0.042 0.000 0.808 237 K HN 0.052 nan 8.250 nan 0.000 0.505 238 A N 1.601 124.379 122.820 -0.071 0.000 2.584 238 A HA -0.068 4.253 4.320 0.002 0.000 0.239 238 A C 1.499 179.063 177.584 -0.032 0.000 1.043 238 A CA 0.560 52.559 52.037 -0.063 0.000 0.756 238 A CB 0.247 19.184 19.000 -0.105 0.000 0.963 238 A HN 0.232 nan 8.150 nan 0.000 0.511 239 S N 1.469 117.159 115.700 -0.017 0.000 2.402 239 S HA -0.082 4.389 4.470 0.002 0.000 0.229 239 S C 1.082 175.690 174.600 0.013 0.000 1.021 239 S CA 1.522 59.721 58.200 -0.002 0.000 0.974 239 S CB -0.221 62.979 63.200 -0.000 0.000 0.800 239 S HN 0.698 nan 8.310 nan 0.000 0.484 240 K N 1.570 121.981 120.400 0.019 0.000 2.334 240 K HA 0.215 4.536 4.320 0.002 0.000 0.265 240 K C -0.179 176.468 176.600 0.078 0.000 1.039 240 K CA -0.381 55.933 56.287 0.046 0.000 0.920 240 K CB 0.535 33.064 32.500 0.048 0.000 1.160 240 K HN 0.136 nan 8.250 nan 0.000 0.451 241 Q N 2.468 122.334 119.800 0.111 0.000 2.225 241 Q HA 0.070 4.411 4.340 0.002 0.000 0.222 241 Q C -0.767 175.451 176.000 0.362 0.000 0.887 241 Q CA 0.160 56.092 55.803 0.215 0.000 0.958 241 Q CB 0.728 29.569 28.738 0.171 0.000 1.058 241 Q HN 0.519 nan 8.270 nan 0.000 0.459 242 Q N -0.211 119.752 119.800 0.271 0.000 2.353 242 Q HA 0.516 4.857 4.340 0.002 0.000 0.268 242 Q C -0.899 175.251 176.000 0.249 0.000 1.045 242 Q CA -0.077 55.855 55.803 0.215 0.000 0.811 242 Q CB 2.351 31.152 28.738 0.105 0.000 1.305 242 Q HN -0.136 nan 8.270 nan 0.000 0.447 243 T N 1.810 116.503 114.554 0.232 0.000 2.916 243 T HA 0.541 4.892 4.350 0.002 0.000 0.298 243 T C -0.733 174.047 174.700 0.133 0.000 1.031 243 T CA -0.890 61.353 62.100 0.240 0.000 0.993 243 T CB 0.924 70.060 68.868 0.446 0.000 1.045 243 T HN 0.372 nan 8.240 nan 0.000 0.454 244 N N 1.963 120.733 118.700 0.116 0.000 2.492 244 N HA 0.713 5.454 4.740 0.002 0.000 0.289 244 N C -0.918 174.657 175.510 0.109 0.000 1.133 244 N CA -0.536 52.569 53.050 0.092 0.000 0.961 244 N CB 1.924 40.454 38.487 0.071 0.000 1.186 244 N HN 0.639 nan 8.380 nan 0.000 0.493 245 I N 0.110 120.753 120.570 0.121 0.000 2.710 245 I HA 0.199 4.370 4.170 0.002 0.000 0.290 245 I C -1.646 174.579 176.117 0.180 0.000 1.318 245 I CA -0.602 60.780 61.300 0.136 0.000 1.045 245 I CB 1.856 39.929 38.000 0.123 0.000 1.307 245 I HN 0.282 nan 8.210 nan 0.000 0.424 246 D N 6.800 127.294 120.400 0.158 0.000 2.163 246 D HA 0.473 5.114 4.640 0.002 0.000 0.248 246 D C -0.884 175.543 176.300 0.212 0.000 1.035 246 D CA -0.196 53.907 54.000 0.172 0.000 0.872 246 D CB 2.978 43.844 40.800 0.111 0.000 1.183 246 D HN 0.130 nan 8.370 nan 0.000 0.445 247 V N 2.933 123.010 119.914 0.271 0.000 2.487 247 V HA 0.366 4.487 4.120 0.002 0.000 0.298 247 V C -0.274 175.992 176.094 0.286 0.000 1.028 247 V CA -0.693 61.787 62.300 0.301 0.000 0.860 247 V CB 1.553 33.587 31.823 0.352 0.000 0.991 247 V HN 0.339 nan 8.190 nan 0.000 0.427 248 I N 5.248 126.005 120.570 0.312 0.000 2.389 248 I HA 0.446 4.617 4.170 0.002 0.000 0.288 248 I C -0.606 175.785 176.117 0.456 0.000 0.999 248 I CA -0.285 61.193 61.300 0.296 0.000 1.129 248 I CB 1.338 39.453 38.000 0.192 0.000 1.288 248 I HN 0.448 nan 8.210 nan 0.000 0.444 249 Y N 4.357 124.742 120.300 0.142 0.000 2.360 249 Y HA 0.618 5.169 4.550 0.002 0.000 0.337 249 Y C 0.264 176.250 175.900 0.145 0.000 1.039 249 Y CA -0.594 57.606 58.100 0.167 0.000 1.109 249 Y CB 1.780 40.328 38.460 0.148 0.000 1.201 249 Y HN 0.524 nan 8.280 nan 0.000 0.458 250 E N 2.940 123.300 120.200 0.268 0.000 2.383 250 E HA 0.440 4.791 4.350 0.002 0.000 0.275 250 E C -1.609 175.089 176.600 0.163 0.000 0.918 250 E CA -1.081 55.430 56.400 0.184 0.000 0.764 250 E CB 2.276 32.056 29.700 0.133 0.000 1.252 250 E HN 0.625 nan 8.360 nan 0.000 0.449 251 R N 2.513 123.069 120.500 0.092 0.000 2.628 251 R HA 0.539 4.880 4.340 0.002 0.000 0.288 251 R C -1.875 174.392 176.300 -0.055 0.000 0.980 251 R CA -0.577 55.518 56.100 -0.008 0.000 0.891 251 R CB 1.747 32.059 30.300 0.019 0.000 1.188 251 R HN 0.270 nan 8.270 nan 0.000 0.450 252 V N 4.763 124.591 119.914 -0.143 0.000 2.459 252 V HA 0.546 4.667 4.120 0.002 0.000 0.295 252 V C -0.194 175.775 176.094 -0.209 0.000 1.029 252 V CA -0.732 61.492 62.300 -0.126 0.000 0.874 252 V CB 1.717 33.469 31.823 -0.118 0.000 0.985 252 V HN 0.747 nan 8.190 nan 0.000 0.438 253 R N 2.380 122.799 120.500 -0.136 0.000 2.562 253 R HA 0.563 4.904 4.340 0.002 0.000 0.298 253 R C -1.308 174.829 176.300 -0.271 0.000 0.961 253 R CA -0.850 55.135 56.100 -0.191 0.000 0.881 253 R CB 1.937 32.267 30.300 0.051 0.000 1.159 253 R HN 0.629 nan 8.270 nan 0.000 0.450 254 D N 0.201 120.212 120.400 -0.647 0.000 2.437 254 D HA 0.157 4.798 4.640 0.002 0.000 0.259 254 D C -0.827 175.363 176.300 -0.182 0.000 1.118 254 D CA -0.021 53.658 54.000 -0.535 0.000 1.017 254 D CB 0.964 41.288 40.800 -0.793 0.000 1.120 254 D HN 0.290 nan 8.370 nan 0.000 0.541 255 D N 0.275 120.687 120.400 0.019 0.000 2.462 255 D HA 0.124 4.764 4.640 0.002 0.000 0.245 255 D C -1.612 174.948 176.300 0.433 0.000 1.122 255 D CA -0.541 53.592 54.000 0.221 0.000 0.864 255 D CB 0.133 40.891 40.800 -0.071 0.000 1.098 255 D HN 0.253 nan 8.370 nan 0.000 0.541 256 Y N 3.542 124.119 120.300 0.460 0.000 2.369 256 Y HA 0.338 4.889 4.550 0.002 0.000 0.337 256 Y C -0.532 175.604 175.900 0.393 0.000 0.961 256 Y CA -0.452 57.903 58.100 0.425 0.000 1.186 256 Y CB 0.760 39.495 38.460 0.458 0.000 1.139 256 Y HN 0.221 nan 8.280 nan 0.000 0.494 257 Q N 6.743 126.535 119.800 -0.014 0.000 2.309 257 Q HA 0.560 4.901 4.340 0.002 0.000 0.264 257 Q C -1.464 174.519 176.000 -0.028 0.000 1.008 257 Q CA -1.040 54.827 55.803 0.107 0.000 0.853 257 Q CB 2.917 31.756 28.738 0.168 0.000 1.314 257 Q HN 0.696 nan 8.270 nan 0.000 0.448 258 L N 3.647 124.950 121.223 0.132 0.000 2.349 258 L HA 0.475 4.816 4.340 0.002 0.000 0.278 258 L C -0.524 176.544 176.870 0.330 0.000 0.996 258 L CA -0.826 54.062 54.840 0.080 0.000 0.825 258 L CB 1.103 43.013 42.059 -0.248 0.000 1.243 258 L HN 0.693 nan 8.230 nan 0.000 0.412 259 H N 1.672 120.938 119.070 0.327 0.000 2.690 259 H HA 0.213 4.770 4.556 0.001 0.000 0.368 259 H C -1.609 173.912 175.328 0.321 0.000 1.150 259 H CA -0.906 55.355 56.048 0.356 0.000 1.174 259 H CB 1.819 31.683 29.762 0.170 0.000 1.684 259 H HN 0.709 nan 8.280 nan 0.000 0.538 260 W N 6.013 127.234 121.300 -0.132 0.000 2.345 260 W HA 0.060 4.722 4.660 0.002 0.000 0.308 260 W C 0.352 176.689 176.519 -0.303 0.000 1.273 260 W CA 0.423 57.396 57.345 -0.620 0.000 1.243 260 W CB 1.385 30.377 29.460 -0.780 0.000 1.260 260 W HN 0.934 nan 8.180 nan 0.000 0.509 261 T N 0.222 114.242 114.554 -0.891 0.000 2.770 261 T HA -0.124 4.227 4.350 0.002 0.000 0.263 261 T C 1.322 175.731 174.700 -0.485 0.000 1.039 261 T CA 2.152 63.931 62.100 -0.535 0.000 1.142 261 T CB -0.102 68.432 68.868 -0.556 0.000 0.868 261 T HN 0.696 nan 8.240 nan 0.000 0.435 262 S N -0.821 114.321 115.700 -0.929 0.000 2.690 262 S HA -0.118 4.353 4.470 0.002 0.000 0.102 262 S C 1.450 175.860 174.600 -0.316 0.000 0.606 262 S CA 0.651 58.657 58.200 -0.323 0.000 1.481 262 S CB -1.474 61.651 63.200 -0.124 0.000 0.774 262 S HN 0.788 nan 8.310 nan 0.000 0.501 263 T N 0.859 115.013 114.554 -0.666 0.000 2.969 263 T HA 0.423 4.774 4.350 0.002 0.000 0.250 263 T C 0.416 174.647 174.700 -0.782 0.000 1.021 263 T CA 0.658 62.485 62.100 -0.454 0.000 1.003 263 T CB -0.249 68.441 68.868 -0.297 0.000 1.040 263 T HN 0.933 nan 8.240 nan 0.000 0.492 264 N N -1.159 116.696 118.700 -1.409 0.000 3.179 264 N HA 0.175 4.916 4.740 0.002 0.000 0.250 264 N C -1.883 172.846 175.510 -1.301 0.000 1.507 264 N CA -0.907 51.407 53.050 -1.227 0.000 0.883 264 N CB 0.357 38.568 38.487 -0.460 0.000 1.435 264 N HN 0.260 nan 8.380 nan 0.000 0.532 265 W N 0.493 121.562 121.300 -0.384 0.000 2.316 265 W HA 0.503 5.164 4.660 0.002 0.000 0.321 265 W C 0.512 176.883 176.519 -0.246 0.000 1.203 265 W CA -0.353 56.873 57.345 -0.199 0.000 1.214 265 W CB 1.169 30.639 29.460 0.017 0.000 1.169 265 W HN 0.333 nan 8.180 nan 0.000 0.561 266 K N 1.978 122.346 120.400 -0.054 0.000 2.482 266 K HA 0.606 4.927 4.320 0.002 0.000 0.251 266 K C -0.249 176.294 176.600 -0.095 0.000 0.936 266 K CA -0.640 55.531 56.287 -0.193 0.000 0.791 266 K CB 1.388 33.637 32.500 -0.418 0.000 1.213 266 K HN 0.644 nan 8.250 nan 0.000 0.428 267 G N 0.707 109.452 108.800 -0.091 0.000 2.417 267 G HA2 0.520 4.481 3.960 0.002 0.000 0.334 267 G HA3 0.520 4.481 3.960 0.002 0.000 0.334 267 G C -1.168 173.702 174.900 -0.051 0.000 1.150 267 G CA -0.340 44.651 45.100 -0.182 0.000 0.923 267 G HN 0.406 nan 8.290 nan 0.000 0.485 268 T N -0.576 113.903 114.554 -0.125 0.000 2.952 268 T HA 0.495 4.846 4.350 0.002 0.000 0.305 268 T C -1.283 173.485 174.700 0.113 0.000 1.064 268 T CA -0.779 61.416 62.100 0.159 0.000 1.008 268 T CB 1.518 70.516 68.868 0.216 0.000 1.078 268 T HN 0.603 nan 8.240 nan 0.000 0.459 269 N N 2.096 120.956 118.700 0.266 0.000 2.354 269 N HA 0.524 5.265 4.740 0.002 0.000 0.287 269 N C -1.114 174.515 175.510 0.198 0.000 1.016 269 N CA -0.361 52.891 53.050 0.335 0.000 0.871 269 N CB 1.705 40.475 38.487 0.473 0.000 1.299 269 N HN 0.476 nan 8.380 nan 0.000 0.482 270 T N 3.246 117.880 114.554 0.134 0.000 2.743 270 T HA 0.278 4.628 4.350 0.002 0.000 0.292 270 T C -0.096 174.568 174.700 -0.060 0.000 0.972 270 T CA -0.550 61.552 62.100 0.002 0.000 0.967 270 T CB 0.365 69.186 68.868 -0.078 0.000 0.926 270 T HN 0.344 nan 8.240 nan 0.000 0.459 271 K N 2.525 122.891 120.400 -0.056 0.000 2.382 271 K HA 0.099 4.420 4.320 0.002 0.000 0.275 271 K C 0.028 176.527 176.600 -0.168 0.000 1.009 271 K CA -0.419 55.810 56.287 -0.096 0.000 0.970 271 K CB 0.282 32.755 32.500 -0.046 0.000 0.934 271 K HN 0.555 nan 8.250 nan 0.000 0.479 272 D N 1.686 121.967 120.400 -0.199 0.000 2.692 272 D HA -0.186 4.455 4.640 0.002 0.000 0.233 272 D C 0.688 176.827 176.300 -0.268 0.000 1.172 272 D CA 0.893 54.774 54.000 -0.199 0.000 0.636 272 D CB -0.627 40.093 40.800 -0.132 0.000 1.028 272 D HN 0.469 nan 8.370 nan 0.000 0.419 273 K N -0.590 119.558 120.400 -0.420 0.000 2.002 273 K HA -0.078 4.243 4.320 0.002 0.000 0.209 273 K C 0.448 176.580 176.600 -0.781 0.000 1.048 273 K CA 1.379 57.201 56.287 -0.775 0.000 0.930 273 K CB 0.214 31.887 32.500 -1.378 0.000 0.714 273 K HN 0.395 nan 8.250 nan 0.000 0.438 274 W N -0.830 120.375 121.300 -0.158 0.000 2.820 274 W HA 0.437 5.098 4.660 0.002 0.000 0.350 274 W C -0.872 175.574 176.519 -0.122 0.000 1.116 274 W CA -0.767 56.498 57.345 -0.135 0.000 1.146 274 W CB 1.282 30.649 29.460 -0.156 0.000 1.433 274 W HN -0.282 nan 8.180 nan 0.000 0.561 275 T N 1.889 116.535 114.554 0.153 0.000 3.031 275 T HA 0.159 4.510 4.350 0.002 0.000 0.305 275 T C -1.119 173.619 174.700 0.064 0.000 0.985 275 T CA -0.609 61.530 62.100 0.066 0.000 1.008 275 T CB 1.380 70.267 68.868 0.031 0.000 1.005 275 T HN 0.090 nan 8.240 nan 0.000 0.444 276 D N 2.957 123.386 120.400 0.049 0.000 2.392 276 D HA 0.259 4.900 4.640 0.002 0.000 0.228 276 D C 0.094 176.432 176.300 0.063 0.000 1.074 276 D CA -0.494 53.532 54.000 0.044 0.000 0.838 276 D CB 1.681 42.499 40.800 0.030 0.000 1.067 276 D HN 0.319 nan 8.370 nan 0.000 0.511 277 R N 1.107 121.641 120.500 0.058 0.000 2.343 277 R HA 0.374 4.715 4.340 0.002 0.000 0.320 277 R C -0.948 175.392 176.300 0.066 0.000 0.956 277 R CA -0.504 55.641 56.100 0.075 0.000 0.836 277 R CB 1.098 31.435 30.300 0.063 0.000 1.151 277 R HN 0.229 nan 8.270 nan 0.000 0.450 278 S N 2.741 118.497 115.700 0.094 0.000 2.566 278 S HA 0.347 4.818 4.470 0.002 0.000 0.324 278 S C -1.110 173.534 174.600 0.074 0.000 1.081 278 S CA -0.431 57.802 58.200 0.056 0.000 1.105 278 S CB 1.274 64.498 63.200 0.040 0.000 0.981 278 S HN 0.607 nan 8.310 nan 0.000 0.464 279 S N 3.381 119.106 115.700 0.041 0.000 2.578 279 S HA 0.695 5.166 4.470 0.002 0.000 0.301 279 S C -1.138 173.464 174.600 0.003 0.000 1.091 279 S CA -0.520 57.712 58.200 0.052 0.000 1.032 279 S CB 1.419 64.649 63.200 0.051 0.000 1.064 279 S HN 0.847 nan 8.310 nan 0.000 0.508 280 E N 1.355 121.562 120.200 0.011 0.000 2.354 280 E HA 0.318 4.669 4.350 0.002 0.000 0.283 280 E C -1.376 175.163 176.600 -0.101 0.000 0.938 280 E CA -0.608 55.735 56.400 -0.094 0.000 0.777 280 E CB 1.446 31.037 29.700 -0.182 0.000 1.222 280 E HN 0.640 nan 8.360 nan 0.000 0.423 281 R N 3.299 123.691 120.500 -0.179 0.000 2.368 281 R HA 0.418 4.759 4.340 0.002 0.000 0.302 281 R C -1.485 174.639 176.300 -0.295 0.000 1.002 281 R CA -0.106 55.925 56.100 -0.114 0.000 0.929 281 R CB 0.655 30.922 30.300 -0.054 0.000 1.073 281 R HN 0.422 nan 8.270 nan 0.000 0.464 282 Y N 2.090 122.383 120.300 -0.012 0.000 2.549 282 Y HA 0.419 4.970 4.550 0.002 0.000 0.339 282 Y C -0.433 175.441 175.900 -0.043 0.000 1.053 282 Y CA -0.889 57.189 58.100 -0.036 0.000 1.105 282 Y CB 1.935 40.364 38.460 -0.052 0.000 1.258 282 Y HN 0.371 nan 8.280 nan 0.000 0.478 283 K N 2.326 122.778 120.400 0.087 0.000 2.358 283 K HA 0.517 4.838 4.320 0.002 0.000 0.260 283 K C -1.346 175.229 176.600 -0.040 0.000 0.956 283 K CA -0.239 56.060 56.287 0.020 0.000 0.834 283 K CB 1.049 33.548 32.500 -0.003 0.000 1.102 283 K HN 0.506 nan 8.250 nan 0.000 0.431 284 I N 2.151 122.676 120.570 -0.075 0.000 2.321 284 I HA 0.185 4.356 4.170 0.002 0.000 0.291 284 I C -0.358 175.618 176.117 -0.234 0.000 0.998 284 I CA -0.440 60.730 61.300 -0.218 0.000 1.227 284 I CB 1.250 39.039 38.000 -0.352 0.000 1.368 284 I HN 0.438 nan 8.210 nan 0.000 0.466 285 D N 6.136 126.379 120.400 -0.263 0.000 2.460 285 D HA 0.148 4.789 4.640 0.002 0.000 0.232 285 D C 0.287 176.378 176.300 -0.348 0.000 1.079 285 D CA -0.470 53.405 54.000 -0.209 0.000 0.864 285 D CB 0.777 41.483 40.800 -0.157 0.000 1.048 285 D HN 0.387 nan 8.370 nan 0.000 0.523 286 W N 2.363 123.639 121.300 -0.041 0.000 2.525 286 W HA 0.041 4.701 4.660 0.002 0.000 0.259 286 W C 1.888 178.323 176.519 -0.142 0.000 1.253 286 W CA 0.046 57.362 57.345 -0.048 0.000 1.262 286 W CB 0.356 29.859 29.460 0.072 0.000 1.122 286 W HN 0.474 nan 8.180 nan 0.000 0.607 287 E N 0.259 120.486 120.200 0.045 0.000 2.079 287 E HA -0.060 4.291 4.350 0.002 0.000 0.191 287 E C 1.863 178.400 176.600 -0.105 0.000 0.961 287 E CA 0.736 57.134 56.400 -0.003 0.000 0.823 287 E CB -0.081 29.631 29.700 0.020 0.000 0.789 287 E HN 0.162 nan 8.360 nan 0.000 0.459 288 K N 0.754 121.061 120.400 -0.155 0.000 2.366 288 K HA -0.013 4.308 4.320 0.002 0.000 0.198 288 K C -0.256 176.145 176.600 -0.332 0.000 1.044 288 K CA 0.377 56.555 56.287 -0.181 0.000 0.973 288 K CB 0.174 32.591 32.500 -0.138 0.000 0.767 288 K HN 0.060 nan 8.250 nan 0.000 0.475 289 E N 1.534 121.355 120.200 -0.631 0.000 2.246 289 E HA -0.200 4.150 4.350 0.002 0.000 0.211 289 E C -0.924 175.025 176.600 -1.085 0.000 1.278 289 E CA 0.646 56.213 56.400 -1.389 0.000 0.694 289 E CB -1.254 27.995 29.700 -0.753 0.000 1.166 289 E HN 0.561 nan 8.360 nan 0.000 0.370 290 E N -0.079 119.659 120.200 -0.770 0.000 2.392 290 E HA 0.603 4.954 4.350 0.002 0.000 0.279 290 E C -0.772 175.700 176.600 -0.213 0.000 0.964 290 E CA -1.021 55.285 56.400 -0.157 0.000 0.777 290 E CB 1.617 31.279 29.700 -0.063 0.000 1.249 290 E HN 0.059 nan 8.360 nan 0.000 0.449 291 M N 2.082 121.381 119.600 -0.501 0.000 2.364 291 M HA 0.391 4.872 4.480 0.002 0.000 0.334 291 M C -0.899 175.332 176.300 -0.116 0.000 1.107 291 M CA -0.424 54.589 55.300 -0.478 0.000 0.988 291 M CB 2.197 34.201 32.600 -0.992 0.000 1.673 291 M HN 0.832 nan 8.290 nan 0.000 0.441 292 T N -0.051 114.501 114.554 -0.003 0.000 2.906 292 T HA 0.775 5.126 4.350 0.002 0.000 0.295 292 T C -0.938 173.797 174.700 0.059 0.000 1.075 292 T CA -0.963 61.169 62.100 0.053 0.000 1.005 292 T CB 1.894 70.767 68.868 0.008 0.000 1.136 292 T HN 0.748 nan 8.240 nan 0.000 0.498 293 N N 0.000 118.689 118.700 -0.018 0.000 1.763 293 N HA 0.000 4.741 4.740 0.002 0.000 0.220 293 N CA 0.000 52.923 53.050 -0.212 0.000 0.885 293 N CB 0.000 38.191 38.487 -0.494 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667