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_D 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.146 121.546 120.400 0.000 0.000 2.157 2 D HA -0.222 4.418 4.640 0.000 0.000 0.191 2 D C 2.323 178.625 176.300 0.002 0.000 1.004 2 D CA 2.594 56.594 54.000 0.001 0.000 0.854 2 D CB -0.158 40.642 40.800 -0.001 0.000 0.936 2 D HN 0.804 nan 8.370 nan 0.000 0.446 3 S N 0.248 115.949 115.700 0.001 0.000 2.419 3 S HA -0.188 4.282 4.470 0.000 0.000 0.235 3 S C 1.462 176.064 174.600 0.003 0.000 1.019 3 S CA 1.243 59.445 58.200 0.002 0.000 0.982 3 S CB -0.214 62.987 63.200 0.002 0.000 0.789 3 S HN 0.179 nan 8.310 nan 0.000 0.490 4 D N 2.112 122.515 120.400 0.004 0.000 2.219 4 D HA 0.013 4.654 4.640 0.000 0.000 0.205 4 D C 1.517 177.820 176.300 0.005 0.000 0.970 4 D CA 1.295 55.298 54.000 0.005 0.000 0.851 4 D CB -0.171 40.633 40.800 0.006 0.000 0.943 4 D HN 0.764 nan 8.370 nan 0.000 0.488 5 I N -2.060 118.513 120.570 0.005 0.000 3.736 5 I HA 0.230 4.400 4.170 0.000 0.000 0.338 5 I C -0.824 175.296 176.117 0.004 0.000 1.558 5 I CA -0.525 60.778 61.300 0.005 0.000 1.147 5 I CB -0.478 37.525 38.000 0.005 0.000 1.275 5 I HN -0.299 nan 8.210 nan 0.000 0.454 6 N N 1.348 120.050 118.700 0.004 0.000 2.708 6 N HA -0.178 4.562 4.740 0.000 0.000 0.249 6 N C -0.612 174.900 175.510 0.003 0.000 1.097 6 N CA 0.935 53.987 53.050 0.003 0.000 0.710 6 N CB -1.494 36.995 38.487 0.003 0.000 1.032 6 N HN 0.605 nan 8.380 nan 0.000 0.551 7 I N -0.069 120.503 120.570 0.003 0.000 2.474 7 I HA 0.165 4.335 4.170 0.000 0.000 0.294 7 I C 0.707 176.825 176.117 0.002 0.000 1.005 7 I CA -1.078 60.224 61.300 0.003 0.000 1.113 7 I CB 1.764 39.766 38.000 0.003 0.000 1.289 7 I HN 0.034 nan 8.210 nan 0.000 0.436 8 K N 4.446 124.847 120.400 0.002 0.000 2.466 8 K HA 0.017 4.337 4.320 0.000 0.000 0.278 8 K C -0.244 176.356 176.600 -0.001 0.000 1.048 8 K CA 0.105 56.393 56.287 0.001 0.000 1.088 8 K CB 0.314 32.814 32.500 0.001 0.000 0.884 8 K HN 0.600 nan 8.250 nan 0.000 0.478 9 T N 3.708 118.261 114.554 -0.002 0.000 2.891 9 T HA 0.066 4.416 4.350 0.000 0.000 0.296 9 T C 1.201 175.897 174.700 -0.006 0.000 1.025 9 T CA 1.181 63.279 62.100 -0.004 0.000 1.149 9 T CB 0.319 69.184 68.868 -0.005 0.000 1.007 9 T HN 0.904 nan 8.240 nan 0.000 0.528 10 G N 3.178 111.973 108.800 -0.008 0.000 2.205 10 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 10 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 10 G C 1.206 176.101 174.900 -0.009 0.000 0.980 10 G CA 0.597 45.691 45.100 -0.011 0.000 0.632 10 G HN 0.740 nan 8.290 nan 0.000 0.533 11 T N 0.961 115.513 114.554 -0.005 0.000 2.699 11 T HA -0.145 4.206 4.350 0.000 0.000 0.268 11 T C 2.606 177.305 174.700 -0.001 0.000 1.036 11 T CA 3.091 65.190 62.100 -0.001 0.000 1.147 11 T CB -0.455 68.414 68.868 0.002 0.000 0.862 11 T HN 1.171 nan 8.240 nan 0.000 0.446 12 T N -0.827 113.725 114.554 -0.003 0.000 3.107 12 T HA 0.096 4.446 4.350 0.000 0.000 0.249 12 T C 0.390 175.079 174.700 -0.019 0.000 1.096 12 T CA -0.296 61.802 62.100 -0.003 0.000 1.012 12 T CB -0.069 68.800 68.868 0.003 0.000 0.977 12 T HN 0.079 nan 8.240 nan 0.000 0.527 13 D N 1.246 121.630 120.400 -0.026 0.000 2.368 13 D HA 0.361 5.001 4.640 0.000 0.000 0.240 13 D C 0.140 176.403 176.300 -0.061 0.000 1.169 13 D CA -0.163 53.810 54.000 -0.045 0.000 0.906 13 D CB 0.912 41.690 40.800 -0.037 0.000 1.187 13 D HN 0.342 nan 8.370 nan 0.000 0.435 14 I N -0.508 120.004 120.570 -0.098 0.000 2.607 14 I HA 0.446 4.616 4.170 0.000 0.000 0.305 14 I C 1.353 177.431 176.117 -0.064 0.000 0.995 14 I CA -0.140 61.087 61.300 -0.123 0.000 1.148 14 I CB 1.915 39.747 38.000 -0.279 0.000 1.323 14 I HN 0.615 nan 8.210 nan 0.000 0.461 15 G N 2.742 111.521 108.800 -0.035 0.000 2.545 15 G HA2 -0.209 3.751 3.960 0.000 0.000 0.195 15 G HA3 -0.209 3.751 3.960 0.000 0.000 0.195 15 G C 0.205 175.111 174.900 0.011 0.000 1.009 15 G CA -0.022 45.076 45.100 -0.002 0.000 0.703 15 G HN 0.729 nan 8.290 nan 0.000 0.479 16 S N 0.589 116.292 115.700 0.005 0.000 2.572 16 S HA 0.367 4.837 4.470 0.000 0.000 0.279 16 S C 0.862 175.473 174.600 0.018 0.000 1.341 16 S CA 0.924 59.131 58.200 0.011 0.000 1.043 16 S CB 1.103 64.307 63.200 0.006 0.000 0.887 16 S HN 1.434 nan 8.310 nan 0.000 0.516 17 N N 0.692 119.403 118.700 0.019 0.000 2.727 17 N HA -0.176 4.564 4.740 0.000 0.000 0.249 17 N C -1.181 174.347 175.510 0.029 0.000 1.048 17 N CA 1.040 54.103 53.050 0.022 0.000 0.714 17 N CB -1.229 37.270 38.487 0.020 0.000 0.959 17 N HN 0.827 nan 8.380 nan 0.000 0.544 18 T N 0.570 115.144 114.554 0.033 0.000 2.916 18 T HA 0.237 4.587 4.350 0.000 0.000 0.298 18 T C -0.356 174.371 174.700 0.044 0.000 1.031 18 T CA -0.332 61.794 62.100 0.044 0.000 0.993 18 T CB 1.843 70.744 68.868 0.054 0.000 1.045 18 T HN 0.015 nan 8.240 nan 0.000 0.454 19 T N 2.972 117.554 114.554 0.047 0.000 2.723 19 T HA 0.368 4.718 4.350 0.000 0.000 0.297 19 T C 0.295 175.031 174.700 0.061 0.000 0.925 19 T CA -0.310 61.816 62.100 0.044 0.000 1.030 19 T CB 0.158 69.046 68.868 0.034 0.000 0.905 19 T HN 0.333 nan 8.240 nan 0.000 0.502 20 V N 5.902 125.854 119.914 0.063 0.000 2.465 20 V HA 0.326 4.447 4.120 0.000 0.000 0.279 20 V C 0.306 176.446 176.094 0.076 0.000 1.045 20 V CA -0.670 61.680 62.300 0.084 0.000 0.938 20 V CB 1.032 32.899 31.823 0.072 0.000 0.986 20 V HN 0.607 nan 8.190 nan 0.000 0.467 21 K N 3.656 124.129 120.400 0.121 0.000 2.235 21 K HA 0.581 4.901 4.320 0.000 0.000 0.266 21 K C 0.088 176.747 176.600 0.097 0.000 0.980 21 K CA -0.294 56.054 56.287 0.103 0.000 0.849 21 K CB 1.918 34.478 32.500 0.101 0.000 1.098 21 K HN 0.922 nan 8.250 nan 0.000 0.445 22 T N -1.515 112.986 114.554 -0.089 0.000 2.910 22 T HA 0.888 5.238 4.350 0.000 0.000 0.287 22 T C 0.158 174.424 174.700 -0.723 0.000 1.050 22 T CA -0.978 60.853 62.100 -0.449 0.000 1.011 22 T CB 2.287 70.907 68.868 -0.412 0.000 1.195 22 T HN 0.532 nan 8.240 nan 0.000 0.540 23 G N -0.157 107.785 108.800 -1.430 0.000 2.632 23 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 23 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 23 G C -2.292 172.085 174.900 -0.872 0.000 1.465 23 G CA -0.684 43.746 45.100 -1.118 0.000 0.824 23 G HN 0.726 nan 8.290 nan 0.000 0.509 24 D N 0.061 120.303 120.400 -0.262 0.000 2.505 24 D HA 0.574 5.214 4.640 0.000 0.000 0.249 24 D C -1.088 175.252 176.300 0.066 0.000 1.082 24 D CA -0.307 53.675 54.000 -0.030 0.000 0.839 24 D CB 2.477 43.318 40.800 0.068 0.000 1.317 24 D HN 0.082 nan 8.370 nan 0.000 0.497 25 L N 3.097 124.382 121.223 0.103 0.000 2.415 25 L HA 0.349 4.689 4.340 0.000 0.000 0.268 25 L C -0.652 176.274 176.870 0.094 0.000 0.984 25 L CA -0.815 54.111 54.840 0.143 0.000 0.853 25 L CB 1.671 43.876 42.059 0.243 0.000 1.215 25 L HN 0.114 nan 8.230 nan 0.000 0.419 26 V N 2.592 122.541 119.914 0.059 0.000 2.513 26 V HA 0.778 4.898 4.120 0.000 0.000 0.299 26 V C -0.019 176.073 176.094 -0.002 0.000 1.035 26 V CA -0.357 61.936 62.300 -0.012 0.000 0.889 26 V CB 2.110 33.942 31.823 0.015 0.000 0.988 26 V HN 0.784 nan 8.190 nan 0.000 0.440 27 T N 4.097 118.614 114.554 -0.063 0.000 2.921 27 T HA 0.440 4.790 4.350 0.000 0.000 0.297 27 T C -1.454 173.246 174.700 -0.001 0.000 1.013 27 T CA -0.407 61.677 62.100 -0.027 0.000 0.990 27 T CB 1.287 70.112 68.868 -0.072 0.000 1.023 27 T HN 0.566 nan 8.240 nan 0.000 0.447 28 Y N 2.744 123.023 120.300 -0.035 0.000 2.328 28 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 28 Y C -0.514 175.385 175.900 -0.002 0.000 0.966 28 Y CA -0.809 57.297 58.100 0.010 0.000 1.136 28 Y CB 0.962 39.471 38.460 0.083 0.000 1.170 28 Y HN 0.506 nan 8.280 nan 0.000 0.470 29 D N 6.427 126.430 120.400 -0.663 0.000 2.428 29 D HA 0.132 4.772 4.640 0.000 0.000 0.221 29 D C 0.566 176.400 176.300 -0.776 0.000 1.123 29 D CA 0.098 53.790 54.000 -0.514 0.000 0.869 29 D CB 1.231 41.859 40.800 -0.286 0.000 1.032 29 D HN 0.769 nan 8.370 nan 0.000 0.506 30 K N 2.339 122.414 120.400 -0.542 0.000 1.978 30 K HA -0.181 4.140 4.320 0.000 0.000 0.214 30 K C 1.532 178.044 176.600 -0.146 0.000 1.049 30 K CA 1.495 57.625 56.287 -0.262 0.000 0.939 30 K CB 0.231 32.735 32.500 0.006 0.000 0.721 30 K HN 0.446 nan 8.250 nan 0.000 0.441 31 E N 0.147 120.284 120.200 -0.105 0.000 2.097 31 E HA -0.192 4.158 4.350 0.000 0.000 0.196 31 E C 1.568 178.126 176.600 -0.071 0.000 1.000 31 E CA 1.166 57.526 56.400 -0.066 0.000 0.804 31 E CB -0.056 29.611 29.700 -0.055 0.000 0.740 31 E HN 0.300 nan 8.360 nan 0.000 0.454 32 N N -0.441 118.199 118.700 -0.100 0.000 2.412 32 N HA 0.006 4.746 4.740 0.000 0.000 0.184 32 N C 0.533 176.018 175.510 -0.041 0.000 1.101 32 N CA 0.887 53.901 53.050 -0.059 0.000 0.881 32 N CB 1.013 39.475 38.487 -0.042 0.000 0.969 32 N HN 0.214 nan 8.380 nan 0.000 0.459 33 G N 1.654 110.392 108.800 -0.104 0.000 2.333 33 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 33 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 33 G C -0.289 174.649 174.900 0.063 0.000 1.059 33 G CA 0.165 45.268 45.100 0.005 0.000 1.050 33 G HN 0.229 nan 8.290 nan 0.000 0.508 34 M N 0.607 120.151 119.600 -0.093 0.000 2.204 34 M HA 0.279 4.759 4.480 0.000 0.000 0.293 34 M C -0.198 176.163 176.300 0.102 0.000 0.994 34 M CA -0.728 54.615 55.300 0.072 0.000 0.925 34 M CB 2.172 34.817 32.600 0.075 0.000 1.577 34 M HN 0.359 nan 8.290 nan 0.000 0.439 35 H N 4.680 123.879 119.070 0.215 0.000 2.761 35 H HA 0.324 4.880 4.556 0.000 0.000 0.284 35 H C -1.182 174.176 175.328 0.051 0.000 1.105 35 H CA -0.158 56.037 56.048 0.245 0.000 1.352 35 H CB 0.725 30.605 29.762 0.198 0.000 1.423 35 H HN 0.629 nan 8.280 nan 0.000 0.464 36 K N 5.120 125.303 120.400 -0.362 0.000 2.263 36 K HA 0.217 4.538 4.320 0.000 0.000 0.272 36 K C -0.187 176.172 176.600 -0.402 0.000 1.033 36 K CA -0.810 55.152 56.287 -0.541 0.000 0.884 36 K CB 1.644 33.672 32.500 -0.786 0.000 1.107 36 K HN 0.346 nan 8.250 nan 0.000 0.460 37 K N 3.325 123.577 120.400 -0.247 0.000 2.345 37 K HA 0.356 4.676 4.320 0.000 0.000 0.255 37 K C -1.425 175.177 176.600 0.004 0.000 0.934 37 K CA -0.714 55.499 56.287 -0.123 0.000 0.801 37 K CB 1.912 34.347 32.500 -0.108 0.000 1.137 37 K HN 0.342 nan 8.250 nan 0.000 0.424 38 V N 5.462 125.386 119.914 0.017 0.000 2.448 38 V HA 0.449 4.569 4.120 0.000 0.000 0.295 38 V C -0.867 175.277 176.094 0.082 0.000 1.025 38 V CA -0.889 61.414 62.300 0.006 0.000 0.859 38 V CB 1.265 32.962 31.823 -0.211 0.000 0.988 38 V HN 0.673 nan 8.190 nan 0.000 0.431 39 F N 7.823 127.744 119.950 -0.048 0.000 2.427 39 F HA 0.716 5.243 4.527 0.000 0.000 0.348 39 F C -0.564 175.195 175.800 -0.068 0.000 1.125 39 F CA -0.783 57.160 58.000 -0.095 0.000 0.989 39 F CB 0.879 39.819 39.000 -0.099 0.000 1.165 39 F HN 0.585 nan 8.300 nan 0.000 0.442 40 Y N 1.995 121.915 120.300 -0.633 0.000 2.587 40 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 40 Y C -1.180 174.364 175.900 -0.594 0.000 1.065 40 Y CA -1.469 56.327 58.100 -0.506 0.000 1.126 40 Y CB 1.691 39.887 38.460 -0.440 0.000 1.279 40 Y HN 0.387 nan 8.280 nan 0.000 0.489 41 S N 1.920 117.499 115.700 -0.201 0.000 2.614 41 S HA 0.474 4.944 4.470 0.000 0.000 0.275 41 S C -1.627 172.931 174.600 -0.070 0.000 1.161 41 S CA -0.666 57.463 58.200 -0.118 0.000 0.969 41 S CB 0.512 63.677 63.200 -0.058 0.000 1.059 41 S HN 0.535 nan 8.310 nan 0.000 0.482 42 F N 2.461 122.453 119.950 0.071 0.000 2.411 42 F HA 0.554 5.081 4.527 0.000 0.000 0.350 42 F C 0.274 176.132 175.800 0.096 0.000 1.114 42 F CA -0.592 57.457 58.000 0.082 0.000 1.135 42 F CB 0.775 39.810 39.000 0.059 0.000 1.120 42 F HN 0.385 nan 8.300 nan 0.000 0.495 43 I N 3.264 124.005 120.570 0.285 0.000 2.495 43 I HA 0.157 4.327 4.170 0.000 0.000 0.277 43 I C -0.837 175.417 176.117 0.228 0.000 1.045 43 I CA -0.453 60.967 61.300 0.201 0.000 1.135 43 I CB 1.197 39.272 38.000 0.124 0.000 1.241 43 I HN 0.401 nan 8.210 nan 0.000 0.469 44 D N 5.566 126.092 120.400 0.211 0.000 2.557 44 D HA 0.056 4.696 4.640 0.000 0.000 0.236 44 D C -0.354 176.026 176.300 0.135 0.000 1.154 44 D CA -0.224 53.890 54.000 0.190 0.000 0.985 44 D CB 0.422 41.331 40.800 0.180 0.000 1.010 44 D HN 0.305 nan 8.370 nan 0.000 0.516 45 D N 2.319 122.800 120.400 0.136 0.000 2.336 45 D HA 0.019 4.659 4.640 0.000 0.000 0.249 45 D C 0.948 177.318 176.300 0.117 0.000 1.213 45 D CA -0.275 53.790 54.000 0.109 0.000 0.870 45 D CB 0.985 41.839 40.800 0.090 0.000 1.076 45 D HN 0.037 nan 8.370 nan 0.000 0.483 46 K N 2.810 123.259 120.400 0.082 0.000 2.442 46 K HA -0.044 4.276 4.320 0.000 0.000 0.198 46 K C 0.592 177.230 176.600 0.064 0.000 1.044 46 K CA 0.415 56.741 56.287 0.065 0.000 0.948 46 K CB 0.057 32.584 32.500 0.046 0.000 0.762 46 K HN 0.435 nan 8.250 nan 0.000 0.472 47 N N 0.460 119.208 118.700 0.081 0.000 2.270 47 N HA -0.049 4.691 4.740 0.000 0.000 0.198 47 N C -0.370 175.218 175.510 0.130 0.000 1.117 47 N CA 0.112 53.208 53.050 0.077 0.000 0.845 47 N CB 0.165 38.688 38.487 0.061 0.000 0.980 47 N HN 0.221 nan 8.380 nan 0.000 0.486 48 H N 0.916 119.995 119.070 0.015 0.000 2.492 48 H HA 0.232 4.788 4.556 0.000 0.000 0.345 48 H C 1.196 176.527 175.328 0.005 0.000 1.136 48 H CA -0.775 55.281 56.048 0.012 0.000 1.202 48 H CB 0.943 30.717 29.762 0.021 0.000 1.524 48 H HN -0.040 nan 8.280 nan 0.000 0.506 49 N N 2.985 121.449 118.700 -0.393 0.000 2.520 49 N HA -0.069 4.671 4.740 0.000 0.000 0.185 49 N C -0.534 174.827 175.510 -0.249 0.000 1.068 49 N CA 0.767 53.654 53.050 -0.270 0.000 0.911 49 N CB 0.318 38.658 38.487 -0.245 0.000 0.961 49 N HN 0.457 nan 8.380 nan 0.000 0.446 50 K N -0.467 119.749 120.400 -0.307 0.000 2.512 50 K HA 0.349 4.669 4.320 0.000 0.000 0.263 50 K C -0.767 175.840 176.600 0.012 0.000 0.966 50 K CA -0.797 55.401 56.287 -0.149 0.000 0.851 50 K CB 2.375 34.772 32.500 -0.171 0.000 1.395 50 K HN -0.131 nan 8.250 nan 0.000 0.440 51 K N 1.256 121.637 120.400 -0.032 0.000 2.258 51 K HA 0.382 4.702 4.320 0.000 0.000 0.264 51 K C -0.484 176.225 176.600 0.182 0.000 1.007 51 K CA -0.184 56.168 56.287 0.108 0.000 0.941 51 K CB 0.501 33.052 32.500 0.085 0.000 0.966 51 K HN 0.295 nan 8.250 nan 0.000 0.480 52 L N 2.539 123.988 121.223 0.377 0.000 2.388 52 L HA 0.501 4.841 4.340 0.000 0.000 0.264 52 L C -1.411 175.700 176.870 0.401 0.000 0.998 52 L CA -1.242 53.817 54.840 0.365 0.000 0.817 52 L CB 1.801 43.991 42.059 0.219 0.000 1.338 52 L HN 0.421 nan 8.230 nan 0.000 0.414 53 L N 3.119 124.507 121.223 0.274 0.000 2.406 53 L HA 0.600 4.941 4.340 0.000 0.000 0.272 53 L C -1.185 175.650 176.870 -0.060 0.000 0.980 53 L CA -0.314 54.443 54.840 -0.138 0.000 0.831 53 L CB 2.013 43.742 42.059 -0.550 0.000 1.253 53 L HN 0.230 nan 8.230 nan 0.000 0.406 54 V N 6.641 126.506 119.914 -0.081 0.000 2.370 54 V HA 0.484 4.604 4.120 0.000 0.000 0.283 54 V C 0.116 176.203 176.094 -0.011 0.000 1.023 54 V CA -0.306 61.998 62.300 0.007 0.000 0.857 54 V CB 1.321 33.175 31.823 0.051 0.000 0.985 54 V HN 0.602 nan 8.190 nan 0.000 0.443 55 I N 5.819 126.409 120.570 0.032 0.000 2.378 55 I HA 0.535 4.706 4.170 0.000 0.000 0.291 55 I C 0.109 176.286 176.117 0.100 0.000 0.992 55 I CA -0.547 60.771 61.300 0.031 0.000 1.154 55 I CB 1.456 39.455 38.000 -0.002 0.000 1.315 55 I HN 0.451 nan 8.210 nan 0.000 0.448 56 R N 3.968 124.537 120.500 0.116 0.000 2.360 56 R HA 0.385 4.725 4.340 0.000 0.000 0.318 56 R C -0.579 175.766 176.300 0.075 0.000 0.950 56 R CA -0.635 55.532 56.100 0.110 0.000 0.837 56 R CB 1.876 32.268 30.300 0.154 0.000 1.165 56 R HN 0.617 nan 8.270 nan 0.000 0.458 57 T N 0.652 115.229 114.554 0.039 0.000 2.728 57 T HA 0.417 4.767 4.350 0.000 0.000 0.296 57 T C 0.120 174.778 174.700 -0.071 0.000 0.940 57 T CA -0.677 61.467 62.100 0.073 0.000 1.013 57 T CB 1.455 70.407 68.868 0.140 0.000 0.912 57 T HN 0.420 nan 8.240 nan 0.000 0.484 58 K N 1.695 122.098 120.400 0.004 0.000 1.776 58 K HA 0.832 5.152 4.320 0.000 0.000 0.262 58 K C 0.755 177.359 176.600 0.008 0.000 0.971 58 K CA -0.750 55.474 56.287 -0.106 0.000 0.943 58 K CB 0.534 32.970 32.500 -0.106 0.000 2.334 58 K HN 0.892 nan 8.250 nan 0.000 0.894 59 G N 0.342 109.139 108.800 -0.004 0.000 2.584 59 G HA2 -0.172 3.788 3.960 0.000 0.000 0.229 59 G HA3 -0.172 3.788 3.960 0.000 0.000 0.229 59 G C -0.593 174.345 174.900 0.063 0.000 1.320 59 G CA -0.089 45.097 45.100 0.143 0.000 0.891 59 G HN 0.860 nan 8.290 nan 0.000 0.573 60 T N -1.927 112.724 114.554 0.162 0.000 2.942 60 T HA 0.610 4.960 4.350 0.000 0.000 0.327 60 T C -0.766 174.032 174.700 0.163 0.000 1.360 60 T CA -0.217 61.903 62.100 0.033 0.000 1.055 60 T CB 1.290 70.121 68.868 -0.061 0.000 1.261 60 T HN 1.163 nan 8.240 nan 0.000 0.485 61 I N 3.588 124.246 120.570 0.145 0.000 2.312 61 I HA 0.567 4.738 4.170 0.000 0.000 0.290 61 I C 1.183 177.461 176.117 0.269 0.000 1.008 61 I CA -0.934 60.538 61.300 0.287 0.000 1.226 61 I CB 1.241 39.518 38.000 0.462 0.000 1.371 61 I HN 0.970 nan 8.210 nan 0.000 0.468 62 A N 4.663 127.637 122.820 0.257 0.000 2.520 62 A HA 0.317 4.637 4.320 0.000 0.000 0.235 62 A C 1.416 179.209 177.584 0.347 0.000 1.065 62 A CA 0.503 52.680 52.037 0.233 0.000 0.764 62 A CB 0.160 19.274 19.000 0.190 0.000 1.002 62 A HN 0.961 nan 8.150 nan 0.000 0.502 63 G N -0.877 108.116 108.800 0.321 0.000 2.404 63 G HA2 0.098 4.058 3.960 0.000 0.000 0.214 63 G HA3 0.098 4.058 3.960 0.000 0.000 0.214 63 G C 0.572 175.645 174.900 0.288 0.000 1.189 63 G CA 0.755 46.105 45.100 0.418 0.000 0.789 63 G HN 0.982 nan 8.290 nan 0.000 0.533 64 Q N -1.715 118.217 119.800 0.220 0.000 2.502 64 Q HA -0.228 4.112 4.340 0.000 0.000 0.273 64 Q C -0.566 175.541 176.000 0.180 0.000 1.127 64 Q CA 0.156 56.055 55.803 0.160 0.000 0.952 64 Q CB -2.035 26.765 28.738 0.102 0.000 1.333 64 Q HN 0.632 nan 8.270 nan 0.000 0.494 65 Y N 2.175 122.518 120.300 0.073 0.000 2.569 65 Y HA 0.223 4.773 4.550 0.000 0.000 0.332 65 Y C 0.423 176.318 175.900 -0.007 0.000 1.120 65 Y CA 0.652 58.776 58.100 0.040 0.000 1.416 65 Y CB 0.340 38.802 38.460 0.004 0.000 1.210 65 Y HN 0.220 nan 8.280 nan 0.000 0.528 66 R N 3.656 124.104 120.500 -0.088 0.000 2.664 66 R HA 0.503 4.844 4.340 0.000 0.000 0.260 66 R C -2.360 173.841 176.300 -0.165 0.000 1.062 66 R CA -1.007 55.050 56.100 -0.072 0.000 0.902 66 R CB 0.433 30.743 30.300 0.017 0.000 1.258 66 R HN 0.364 nan 8.270 nan 0.000 0.465 67 V N 4.500 124.299 119.914 -0.192 0.000 2.421 67 V HA 0.032 4.152 4.120 0.000 0.000 0.271 67 V C 0.406 176.435 176.094 -0.108 0.000 1.031 67 V CA 0.143 62.288 62.300 -0.257 0.000 1.032 67 V CB -0.379 31.345 31.823 -0.164 0.000 1.009 67 V HN 0.808 nan 8.190 nan 0.000 0.477 68 Y N 3.019 123.251 120.300 -0.114 0.000 2.478 68 Y HA 0.436 4.986 4.550 0.000 0.000 0.261 68 Y C 0.820 176.710 175.900 -0.016 0.000 1.127 68 Y CA -0.046 58.005 58.100 -0.082 0.000 1.288 68 Y CB 0.228 38.605 38.460 -0.139 0.000 1.084 68 Y HN 0.565 nan 8.280 nan 0.000 0.530 69 S N -0.041 115.294 115.700 -0.609 0.000 2.533 69 S HA 0.433 4.903 4.470 0.000 0.000 0.271 69 S C -1.160 173.324 174.600 -0.194 0.000 1.143 69 S CA -0.817 57.183 58.200 -0.334 0.000 0.891 69 S CB 2.223 65.218 63.200 -0.343 0.000 1.105 69 S HN 0.378 nan 8.310 nan 0.000 0.468 70 E N 1.652 121.816 120.200 -0.061 0.000 2.914 70 E HA 0.172 4.523 4.350 0.000 0.000 0.246 70 E C -0.797 175.816 176.600 0.022 0.000 1.146 70 E CA -0.235 56.166 56.400 0.002 0.000 0.803 70 E CB 0.523 30.235 29.700 0.020 0.000 1.409 70 E HN 0.799 nan 8.360 nan 0.000 0.392 71 E N 3.030 123.250 120.200 0.033 0.000 2.127 71 E HA 0.493 4.844 4.350 0.000 0.000 0.262 71 E C 0.284 176.919 176.600 0.058 0.000 1.144 71 E CA -0.512 55.914 56.400 0.044 0.000 1.144 71 E CB 0.736 30.466 29.700 0.049 0.000 1.297 71 E HN 0.568 nan 8.360 nan 0.000 0.469 72 G N 0.598 109.430 108.800 0.053 0.000 2.497 72 G HA2 0.004 3.964 3.960 0.000 0.000 0.686 72 G HA3 0.004 3.964 3.960 0.000 0.000 0.686 72 G C 0.224 175.167 174.900 0.072 0.000 1.288 72 G CA -0.473 44.662 45.100 0.058 0.000 0.899 72 G HN 0.505 nan 8.290 nan 0.000 0.608 73 A N -0.521 122.336 122.820 0.061 0.000 2.218 73 A HA 0.270 4.590 4.320 0.000 0.000 0.209 73 A C 1.582 179.249 177.584 0.139 0.000 1.168 73 A CA 1.489 53.567 52.037 0.070 0.000 0.804 73 A CB -0.258 18.750 19.000 0.013 0.000 0.834 73 A HN 0.688 nan 8.150 nan 0.000 0.482 74 N N -0.821 117.967 118.700 0.146 0.000 2.236 74 N HA 0.114 4.854 4.740 0.000 0.000 0.196 74 N C -0.621 175.091 175.510 0.336 0.000 1.114 74 N CA 0.144 53.329 53.050 0.226 0.000 0.859 74 N CB 0.438 39.030 38.487 0.175 0.000 0.982 74 N HN 0.248 nan 8.380 nan 0.000 0.493 75 K N 0.380 120.930 120.400 0.250 0.000 2.501 75 K HA 0.470 4.791 4.320 0.000 0.000 0.252 75 K C -1.385 175.310 176.600 0.159 0.000 0.934 75 K CA -0.526 55.897 56.287 0.225 0.000 0.797 75 K CB 2.644 35.246 32.500 0.170 0.000 1.270 75 K HN -0.176 nan 8.250 nan 0.000 0.431 76 S N 0.417 116.217 115.700 0.167 0.000 2.547 76 S HA 0.734 5.204 4.470 0.000 0.000 0.270 76 S C -1.476 173.259 174.600 0.225 0.000 1.150 76 S CA -0.629 57.676 58.200 0.174 0.000 0.850 76 S CB 1.698 65.066 63.200 0.281 0.000 1.118 76 S HN 0.739 nan 8.310 nan 0.000 0.461 77 G N 1.624 110.368 108.800 -0.092 0.000 2.530 77 G HA2 0.640 4.600 3.960 0.000 0.000 0.316 77 G HA3 0.640 4.600 3.960 0.000 0.000 0.316 77 G C -1.721 172.929 174.900 -0.416 0.000 1.298 77 G CA -0.475 44.469 45.100 -0.260 0.000 0.948 77 G HN 0.695 nan 8.290 nan 0.000 0.486 78 L N 2.394 123.575 121.223 -0.070 0.000 2.341 78 L HA 0.855 5.195 4.340 0.000 0.000 0.278 78 L C 0.195 177.250 176.870 0.309 0.000 1.005 78 L CA -0.722 53.972 54.840 -0.244 0.000 0.818 78 L CB 1.677 43.264 42.059 -0.787 0.000 1.259 78 L HN 0.678 nan 8.230 nan 0.000 0.418 79 A N 5.865 128.826 122.820 0.236 0.000 2.292 79 A HA 0.830 5.150 4.320 0.000 0.000 0.319 79 A C -1.346 176.330 177.584 0.154 0.000 1.206 79 A CA -0.492 51.706 52.037 0.269 0.000 0.835 79 A CB 0.524 19.548 19.000 0.041 0.000 1.164 79 A HN 0.816 nan 8.150 nan 0.000 0.505 80 W N 1.996 123.298 121.300 0.004 0.000 3.217 80 W HA 0.543 5.203 4.660 0.000 0.000 0.323 80 W C -3.402 173.163 176.519 0.077 0.000 1.216 80 W CA -2.735 54.609 57.345 -0.001 0.000 1.194 80 W CB 1.023 30.420 29.460 -0.104 0.000 1.397 80 W HN 0.443 nan 8.180 nan 0.000 0.537 81 P HA 0.040 nan 4.420 nan 0.000 0.275 81 P C 0.788 178.048 177.300 -0.067 0.000 1.276 81 P CA 0.268 63.298 63.100 -0.116 0.000 0.782 81 P CB 1.143 32.737 31.700 -0.177 0.000 0.851 82 S N 2.866 118.305 115.700 -0.435 0.000 2.503 82 S HA 0.430 4.900 4.470 0.000 0.000 0.217 82 S C 0.716 175.325 174.600 0.016 0.000 0.999 82 S CA -0.047 57.968 58.200 -0.308 0.000 0.914 82 S CB 0.096 62.925 63.200 -0.620 0.000 0.782 82 S HN 0.635 nan 8.310 nan 0.000 0.520 83 A N 0.377 123.115 122.820 -0.137 0.000 2.577 83 A HA 0.684 5.004 4.320 0.000 0.000 0.297 83 A C -1.675 175.750 177.584 -0.264 0.000 1.060 83 A CA -0.729 51.276 52.037 -0.053 0.000 0.697 83 A CB 0.645 19.645 19.000 0.001 0.000 1.281 83 A HN 0.233 nan 8.150 nan 0.000 0.402 84 F N 1.243 121.252 119.950 0.098 0.000 2.495 84 F HA 0.692 5.219 4.527 0.000 0.000 0.327 84 F C 0.505 176.358 175.800 0.089 0.000 1.103 84 F CA -0.148 57.897 58.000 0.075 0.000 0.949 84 F CB 2.513 41.496 39.000 -0.028 0.000 1.142 84 F HN 0.489 nan 8.300 nan 0.000 0.457 85 K N 1.966 122.546 120.400 0.299 0.000 2.502 85 K HA 0.793 5.113 4.320 0.000 0.000 0.257 85 K C -1.795 174.926 176.600 0.201 0.000 0.938 85 K CA -0.989 55.438 56.287 0.235 0.000 0.819 85 K CB 3.234 35.825 32.500 0.151 0.000 1.333 85 K HN 0.327 nan 8.250 nan 0.000 0.434 86 V N 2.791 122.848 119.914 0.238 0.000 2.569 86 V HA 0.313 4.433 4.120 0.000 0.000 0.301 86 V C -1.226 175.038 176.094 0.285 0.000 1.044 86 V CA -0.772 61.623 62.300 0.158 0.000 0.874 86 V CB 1.831 33.755 31.823 0.169 0.000 1.002 86 V HN 0.736 nan 8.190 nan 0.000 0.424 87 Q N 4.837 124.780 119.800 0.237 0.000 2.331 87 Q HA 0.788 5.128 4.340 0.000 0.000 0.272 87 Q C -1.797 174.335 176.000 0.220 0.000 1.062 87 Q CA -0.873 55.050 55.803 0.201 0.000 0.806 87 Q CB 3.115 31.925 28.738 0.120 0.000 1.312 87 Q HN 0.505 nan 8.270 nan 0.000 0.431 88 L N 1.505 122.846 121.223 0.195 0.000 2.346 88 L HA 0.568 4.908 4.340 0.000 0.000 0.274 88 L C -0.661 176.285 176.870 0.127 0.000 1.007 88 L CA -0.357 54.598 54.840 0.191 0.000 0.818 88 L CB 2.054 44.248 42.059 0.224 0.000 1.284 88 L HN 0.589 nan 8.230 nan 0.000 0.424 89 Q N 2.142 122.017 119.800 0.124 0.000 2.284 89 Q HA 0.583 4.923 4.340 0.000 0.000 0.269 89 Q C -1.916 174.142 176.000 0.095 0.000 1.026 89 Q CA -0.538 55.320 55.803 0.092 0.000 0.831 89 Q CB 1.998 30.781 28.738 0.074 0.000 1.322 89 Q HN 0.584 nan 8.270 nan 0.000 0.419 90 L N 5.353 126.628 121.223 0.087 0.000 2.275 90 L HA 0.507 4.847 4.340 0.000 0.000 0.288 90 L C -2.147 174.765 176.870 0.070 0.000 1.046 90 L CA -1.979 52.915 54.840 0.090 0.000 0.805 90 L CB 1.131 43.248 42.059 0.098 0.000 1.193 90 L HN 0.489 nan 8.230 nan 0.000 0.426 91 P HA -0.038 nan 4.420 nan 0.000 0.266 91 P C 0.174 177.502 177.300 0.047 0.000 1.195 91 P CA -0.092 63.039 63.100 0.053 0.000 0.768 91 P CB 0.551 32.282 31.700 0.052 0.000 0.838 92 D N 1.835 122.257 120.400 0.036 0.000 2.239 92 D HA -0.189 4.451 4.640 0.000 0.000 0.202 92 D C 1.197 177.514 176.300 0.029 0.000 0.993 92 D CA 1.256 55.274 54.000 0.029 0.000 0.874 92 D CB -0.214 40.599 40.800 0.022 0.000 0.922 92 D HN 0.557 nan 8.370 nan 0.000 0.464 93 N N 0.846 119.565 118.700 0.032 0.000 2.412 93 N HA -0.088 4.652 4.740 0.000 0.000 0.184 93 N C 0.221 175.752 175.510 0.036 0.000 1.101 93 N CA 0.245 53.313 53.050 0.030 0.000 0.881 93 N CB 0.140 38.645 38.487 0.029 0.000 0.969 93 N HN 0.034 nan 8.380 nan 0.000 0.459 94 E N 1.384 121.612 120.200 0.047 0.000 2.376 94 E HA -0.018 4.332 4.350 0.000 0.000 0.266 94 E C 0.882 177.508 176.600 0.043 0.000 1.009 94 E CA -0.098 56.337 56.400 0.059 0.000 0.902 94 E CB 2.532 32.282 29.700 0.085 0.000 0.972 94 E HN -0.044 nan 8.360 nan 0.000 0.439 95 V N 2.833 122.765 119.914 0.031 0.000 2.719 95 V HA 0.011 4.131 4.120 0.000 0.000 0.252 95 V C 0.799 176.886 176.094 -0.012 0.000 1.065 95 V CA 1.269 63.569 62.300 -0.000 0.000 1.086 95 V CB -0.104 31.706 31.823 -0.022 0.000 0.700 95 V HN 0.674 nan 8.190 nan 0.000 0.467 96 A N 0.360 123.188 122.820 0.014 0.000 2.466 96 A HA 0.471 4.791 4.320 0.000 0.000 0.238 96 A C 0.028 177.645 177.584 0.055 0.000 1.074 96 A CA 0.166 52.215 52.037 0.018 0.000 0.774 96 A CB 0.180 19.280 19.000 0.167 0.000 1.015 96 A HN 0.718 nan 8.150 nan 0.000 0.498 97 Q N -0.198 119.635 119.800 0.055 0.000 2.484 97 Q HA 0.547 4.887 4.340 0.000 0.000 0.285 97 Q C -1.290 174.774 176.000 0.107 0.000 1.097 97 Q CA -0.694 55.151 55.803 0.070 0.000 0.802 97 Q CB 2.319 31.080 28.738 0.038 0.000 1.444 97 Q HN 0.694 nan 8.270 nan 0.000 0.429 98 I N 1.250 121.889 120.570 0.115 0.000 2.312 98 I HA 0.060 4.230 4.170 0.000 0.000 0.291 98 I C 0.737 176.935 176.117 0.135 0.000 1.031 98 I CA 0.290 61.682 61.300 0.153 0.000 1.293 98 I CB 1.250 39.355 38.000 0.176 0.000 1.403 98 I HN 0.682 nan 8.210 nan 0.000 0.484 99 S N 3.947 119.704 115.700 0.096 0.000 2.502 99 S HA 0.106 4.576 4.470 0.000 0.000 0.228 99 S C 0.324 174.846 174.600 -0.131 0.000 1.061 99 S CA 0.388 58.602 58.200 0.022 0.000 0.935 99 S CB 0.281 63.503 63.200 0.037 0.000 0.809 99 S HN 0.737 nan 8.310 nan 0.000 0.510 100 D N -1.378 118.903 120.400 -0.199 0.000 2.677 100 D HA 0.520 5.161 4.640 0.000 0.000 0.298 100 D C -1.878 174.148 176.300 -0.456 0.000 1.250 100 D CA -0.382 53.272 54.000 -0.576 0.000 0.888 100 D CB 1.875 42.527 40.800 -0.247 0.000 1.397 100 D HN 0.321 nan 8.370 nan 0.000 0.461 101 Y N -1.523 118.904 120.300 0.211 0.000 2.638 101 Y HA 0.576 5.126 4.550 0.000 0.000 0.334 101 Y C -1.829 174.328 175.900 0.429 0.000 1.182 101 Y CA -1.272 57.030 58.100 0.336 0.000 1.102 101 Y CB 0.975 39.566 38.460 0.218 0.000 1.343 101 Y HN 0.339 nan 8.280 nan 0.000 0.463 102 Y N 3.134 123.783 120.300 0.581 0.000 2.519 102 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 102 Y C -2.972 173.174 175.900 0.410 0.000 1.089 102 Y CA -2.163 56.191 58.100 0.424 0.000 1.025 102 Y CB 2.919 41.514 38.460 0.225 0.000 1.318 102 Y HN 0.503 nan 8.280 nan 0.000 0.452 103 P HA 0.398 nan 4.420 nan 0.000 0.277 103 P C -1.154 176.099 177.300 -0.078 0.000 1.271 103 P CA -0.135 62.497 63.100 -0.779 0.000 0.795 103 P CB 1.678 33.112 31.700 -0.443 0.000 1.101 104 R N -0.696 119.698 120.500 -0.177 0.000 2.987 104 R HA 0.437 4.778 4.340 0.000 0.000 0.248 104 R C -0.174 176.113 176.300 -0.021 0.000 1.264 104 R CA -1.023 55.072 56.100 -0.008 0.000 1.026 104 R CB 0.464 30.814 30.300 0.082 0.000 1.286 104 R HN 0.394 nan 8.270 nan 0.000 0.483 105 N N 1.128 119.817 118.700 -0.019 0.000 2.497 105 N HA 0.104 4.845 4.740 0.000 0.000 0.271 105 N C -0.607 174.911 175.510 0.014 0.000 1.142 105 N CA 0.023 53.067 53.050 -0.009 0.000 0.965 105 N CB 1.337 39.809 38.487 -0.026 0.000 1.077 105 N HN 0.535 nan 8.380 nan 0.000 0.462 106 S N 0.943 116.657 115.700 0.023 0.000 2.578 106 S HA 0.547 5.018 4.470 0.000 0.000 0.301 106 S C 0.198 174.816 174.600 0.030 0.000 1.091 106 S CA -0.959 57.262 58.200 0.036 0.000 1.032 106 S CB 1.048 64.278 63.200 0.050 0.000 1.064 106 S HN 0.400 nan 8.310 nan 0.000 0.508 107 I N 2.770 123.358 120.570 0.030 0.000 2.587 107 I HA 0.097 4.267 4.170 0.000 0.000 0.284 107 I C -0.150 175.983 176.117 0.027 0.000 1.134 107 I CA -0.035 61.278 61.300 0.022 0.000 1.410 107 I CB 0.076 38.088 38.000 0.020 0.000 1.392 107 I HN 0.612 nan 8.210 nan 0.000 0.545 108 D N 4.493 124.906 120.400 0.022 0.000 2.313 108 D HA 0.366 5.006 4.640 0.000 0.000 0.247 108 D C 0.345 176.660 176.300 0.026 0.000 1.094 108 D CA 0.017 54.035 54.000 0.031 0.000 0.925 108 D CB 1.297 42.113 40.800 0.027 0.000 1.188 108 D HN 0.589 nan 8.370 nan 0.000 0.430 109 T N -2.614 111.966 114.554 0.043 0.000 2.887 109 T HA 0.787 5.138 4.350 0.000 0.000 0.292 109 T C -0.743 174.000 174.700 0.073 0.000 1.087 109 T CA -1.005 61.120 62.100 0.042 0.000 1.009 109 T CB 2.212 71.106 68.868 0.044 0.000 1.203 109 T HN 0.505 nan 8.240 nan 0.000 0.518 110 K N 0.140 120.586 120.400 0.077 0.000 2.556 110 K HA 0.595 4.915 4.320 0.000 0.000 0.274 110 K C -1.480 175.200 176.600 0.134 0.000 0.966 110 K CA -0.953 55.419 56.287 0.141 0.000 0.865 110 K CB 2.238 34.788 32.500 0.083 0.000 1.444 110 K HN 0.691 nan 8.250 nan 0.000 0.433 111 E N 1.022 121.334 120.200 0.187 0.000 2.179 111 E HA 0.268 4.618 4.350 0.000 0.000 0.275 111 E C -1.840 174.885 176.600 0.208 0.000 0.945 111 E CA -0.904 55.561 56.400 0.108 0.000 0.792 111 E CB 1.693 31.431 29.700 0.063 0.000 1.125 111 E HN 0.466 nan 8.360 nan 0.000 0.397 112 Y N 2.879 123.141 120.300 -0.063 0.000 2.361 112 Y HA 0.385 4.936 4.550 0.000 0.000 0.337 112 Y C -1.654 174.221 175.900 -0.042 0.000 0.965 112 Y CA -0.939 57.198 58.100 0.061 0.000 1.091 112 Y CB 0.740 39.224 38.460 0.040 0.000 1.182 112 Y HN 0.380 nan 8.280 nan 0.000 0.450 113 F N 3.744 123.472 119.950 -0.370 0.000 2.458 113 F HA 0.541 5.068 4.527 0.000 0.000 0.336 113 F C -0.090 175.517 175.800 -0.322 0.000 1.114 113 F CA -0.877 56.993 58.000 -0.217 0.000 0.987 113 F CB 1.967 40.883 39.000 -0.140 0.000 1.130 113 F HN 0.419 nan 8.300 nan 0.000 0.458 114 S N 1.422 117.174 115.700 0.087 0.000 2.552 114 S HA 0.824 5.294 4.470 0.000 0.000 0.314 114 S C -0.739 173.934 174.600 0.122 0.000 1.099 114 S CA -0.479 57.794 58.200 0.122 0.000 1.070 114 S CB 1.438 64.778 63.200 0.232 0.000 0.998 114 S HN 0.510 nan 8.310 nan 0.000 0.474 115 T N 3.873 118.490 114.554 0.104 0.000 2.876 115 T HA 0.646 4.996 4.350 0.000 0.000 0.289 115 T C -1.221 173.523 174.700 0.074 0.000 1.014 115 T CA -0.567 61.580 62.100 0.078 0.000 0.986 115 T CB 1.403 70.299 68.868 0.048 0.000 1.021 115 T HN 0.731 nan 8.240 nan 0.000 0.458 116 L N 2.690 123.956 121.223 0.073 0.000 2.365 116 L HA 0.822 5.162 4.340 0.000 0.000 0.273 116 L C -0.908 176.003 176.870 0.069 0.000 1.000 116 L CA 0.071 54.964 54.840 0.088 0.000 0.819 116 L CB 2.072 44.204 42.059 0.122 0.000 1.284 116 L HN 0.730 nan 8.230 nan 0.000 0.418 117 T N 4.128 118.719 114.554 0.062 0.000 2.971 117 T HA 0.626 4.976 4.350 0.000 0.000 0.304 117 T C -1.418 173.307 174.700 0.041 0.000 1.038 117 T CA -0.335 61.753 62.100 -0.021 0.000 1.007 117 T CB 1.115 69.951 68.868 -0.053 0.000 1.055 117 T HN 0.526 nan 8.240 nan 0.000 0.451 118 Y N -0.250 120.024 120.300 -0.043 0.000 2.553 118 Y HA 0.948 5.498 4.550 0.000 0.000 0.347 118 Y C -0.167 175.676 175.900 -0.095 0.000 1.019 118 Y CA -1.269 56.778 58.100 -0.088 0.000 1.032 118 Y CB 1.558 39.968 38.460 -0.083 0.000 1.284 118 Y HN 1.008 nan 8.280 nan 0.000 0.466 119 G N 0.856 109.627 108.800 -0.048 0.000 2.559 119 G HA2 0.601 4.562 3.960 0.000 0.000 0.291 119 G HA3 0.601 4.562 3.960 0.000 0.000 0.291 119 G C -2.551 172.211 174.900 -0.230 0.000 1.424 119 G CA -0.973 44.081 45.100 -0.076 0.000 0.786 119 G HN 0.517 nan 8.290 nan 0.000 0.485 120 F N 0.801 120.783 119.950 0.053 0.000 2.603 120 F HA 0.703 5.230 4.527 -0.000 0.000 0.317 120 F C -0.116 175.698 175.800 0.023 0.000 1.066 120 F CA -0.728 57.298 58.000 0.043 0.000 0.941 120 F CB 2.928 41.958 39.000 0.049 0.000 1.291 120 F HN 0.642 nan 8.300 nan 0.000 0.472 121 N N 0.223 119.083 118.700 0.267 0.000 2.446 121 N HA 0.534 5.274 4.740 0.000 0.000 0.272 121 N C -1.232 174.348 175.510 0.117 0.000 1.127 121 N CA -0.668 52.465 53.050 0.140 0.000 0.896 121 N CB 1.748 40.283 38.487 0.081 0.000 1.658 121 N HN 0.755 nan 8.380 nan 0.000 0.483 122 G N -0.111 108.733 108.800 0.073 0.000 2.601 122 G HA2 0.582 4.542 3.960 0.000 0.000 0.317 122 G HA3 0.582 4.542 3.960 0.000 0.000 0.317 122 G C -1.077 173.846 174.900 0.037 0.000 1.246 122 G CA -0.635 44.495 45.100 0.051 0.000 1.012 122 G HN 0.748 nan 8.290 nan 0.000 0.494 123 N N -1.104 117.612 118.700 0.028 0.000 2.905 123 N HA 0.257 4.997 4.740 0.000 0.000 0.255 123 N C -1.560 173.959 175.510 0.016 0.000 1.199 123 N CA -0.352 52.710 53.050 0.021 0.000 0.911 123 N CB 1.686 40.186 38.487 0.022 0.000 1.550 123 N HN 0.307 nan 8.380 nan 0.000 0.599 124 V N 2.805 122.726 119.914 0.012 0.000 2.370 124 V HA 0.559 4.679 4.120 0.000 0.000 0.283 124 V C 0.335 176.433 176.094 0.007 0.000 1.023 124 V CA -0.195 62.111 62.300 0.009 0.000 0.857 124 V CB 1.245 33.072 31.823 0.007 0.000 0.985 124 V HN 0.678 nan 8.190 nan 0.000 0.443 125 T N 2.784 117.342 114.554 0.007 0.000 2.923 125 T HA 0.865 5.215 4.350 0.000 0.000 0.281 125 T C 0.214 174.917 174.700 0.005 0.000 0.995 125 T CA -0.418 61.686 62.100 0.006 0.000 0.985 125 T CB 1.842 70.714 68.868 0.006 0.000 1.114 125 T HN 1.098 nan 8.240 nan 0.000 0.548 126 G N 1.019 109.821 108.800 0.004 0.000 2.503 126 G HA2 0.501 4.461 3.960 0.000 0.000 0.305 126 G HA3 0.501 4.461 3.960 0.000 0.000 0.305 126 G C -2.099 172.802 174.900 0.003 0.000 1.575 126 G CA -0.929 44.173 45.100 0.003 0.000 0.890 126 G HN 0.792 nan 8.290 nan 0.000 0.612 127 D N -0.217 120.184 120.400 0.002 0.000 2.497 127 D HA 0.548 5.188 4.640 0.000 0.000 0.243 127 D C 0.970 177.271 176.300 0.002 0.000 1.039 127 D CA -0.378 53.623 54.000 0.002 0.000 1.052 127 D CB 1.258 42.059 40.800 0.002 0.000 1.344 127 D HN 0.325 nan 8.370 nan 0.000 0.553 128 D N -0.931 119.470 120.400 0.002 0.000 2.221 128 D HA -0.229 4.411 4.640 0.000 0.000 0.204 128 D C 1.634 177.935 176.300 0.001 0.000 0.982 128 D CA 2.029 56.030 54.000 0.001 0.000 0.857 128 D CB -1.338 39.462 40.800 0.001 0.000 0.934 128 D HN 0.532 nan 8.370 nan 0.000 0.475 129 T N -4.298 110.257 114.554 0.001 0.000 3.098 129 T HA 0.260 4.610 4.350 0.000 0.000 0.266 129 T C 1.789 176.490 174.700 0.001 0.000 1.145 129 T CA 0.980 63.081 62.100 0.001 0.000 1.092 129 T CB -0.268 68.601 68.868 0.002 0.000 0.908 129 T HN 0.514 nan 8.240 nan 0.000 0.526 130 G N 0.979 109.780 108.800 0.001 0.000 2.218 130 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 130 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 130 G C 0.045 174.946 174.900 0.002 0.000 0.994 130 G CA 0.022 45.123 45.100 0.001 0.000 0.637 130 G HN 0.846 nan 8.290 nan 0.000 0.505 131 K N 0.701 121.102 120.400 0.002 0.000 2.518 131 K HA 0.347 4.667 4.320 0.000 0.000 0.276 131 K C -0.157 176.444 176.600 0.003 0.000 0.974 131 K CA 0.328 56.617 56.287 0.002 0.000 0.986 131 K CB 0.078 32.580 32.500 0.003 0.000 0.901 131 K HN 0.098 nan 8.250 nan 0.000 0.497 132 I N 3.843 124.415 120.570 0.003 0.000 2.560 132 I HA 0.212 4.382 4.170 0.000 0.000 0.278 132 I C 0.263 176.382 176.117 0.004 0.000 1.089 132 I CA -0.313 60.989 61.300 0.003 0.000 1.086 132 I CB 0.729 38.730 38.000 0.002 0.000 1.202 132 I HN 0.797 nan 8.210 nan 0.000 0.471 133 G N 3.038 111.840 108.800 0.005 0.000 2.488 133 G HA2 0.807 4.768 3.960 0.000 0.000 0.318 133 G HA3 0.807 4.768 3.960 0.000 0.000 0.318 133 G C -0.280 174.625 174.900 0.007 0.000 1.188 133 G CA -0.523 44.581 45.100 0.006 0.000 0.944 133 G HN 0.667 nan 8.290 nan 0.000 0.495 134 G N -1.597 107.209 108.800 0.009 0.000 2.708 134 G HA2 0.701 4.662 3.960 0.000 0.000 0.289 134 G HA3 0.701 4.662 3.960 0.000 0.000 0.289 134 G C -2.106 172.803 174.900 0.015 0.000 1.416 134 G CA -0.596 44.510 45.100 0.011 0.000 0.829 134 G HN 1.312 nan 8.290 nan 0.000 0.480 135 L N -0.439 120.796 121.223 0.020 0.000 2.643 135 L HA 0.740 5.080 4.340 0.000 0.000 0.257 135 L C -1.748 175.147 176.870 0.041 0.000 0.922 135 L CA -0.653 54.205 54.840 0.028 0.000 0.909 135 L CB 1.695 43.770 42.059 0.027 0.000 1.424 135 L HN 0.565 nan 8.230 nan 0.000 0.422 136 I N 3.446 124.049 120.570 0.055 0.000 2.569 136 I HA 0.805 4.976 4.170 0.000 0.000 0.290 136 I C -0.036 176.156 176.117 0.125 0.000 1.088 136 I CA -0.477 60.875 61.300 0.087 0.000 1.047 136 I CB 2.252 40.291 38.000 0.064 0.000 1.237 136 I HN 0.814 nan 8.210 nan 0.000 0.421 137 G N 3.708 112.616 108.800 0.180 0.000 2.696 137 G HA2 0.807 4.767 3.960 0.000 0.000 0.295 137 G HA3 0.807 4.767 3.960 0.000 0.000 0.295 137 G C -1.574 173.422 174.900 0.160 0.000 1.398 137 G CA -0.440 44.750 45.100 0.151 0.000 0.920 137 G HN 0.751 nan 8.290 nan 0.000 0.492 138 A N 0.520 123.323 122.820 -0.028 0.000 2.312 138 A HA 0.982 5.302 4.320 0.000 0.000 0.310 138 A C -0.301 177.121 177.584 -0.269 0.000 1.139 138 A CA -0.495 51.264 52.037 -0.463 0.000 0.886 138 A CB 1.689 20.340 19.000 -0.581 0.000 1.350 138 A HN 1.799 nan 8.150 nan 0.000 0.479 139 N N -2.401 116.113 118.700 -0.310 0.000 2.928 139 N HA 0.483 5.223 4.740 0.000 0.000 0.247 139 N C -1.756 173.699 175.510 -0.092 0.000 1.141 139 N CA -0.515 52.448 53.050 -0.146 0.000 0.977 139 N CB 1.133 39.559 38.487 -0.101 0.000 1.663 139 N HN 0.522 nan 8.380 nan 0.000 0.509 140 V N 0.189 120.079 119.914 -0.041 0.000 3.040 140 V HA 0.886 5.006 4.120 0.000 0.000 0.312 140 V C -0.527 175.574 176.094 0.011 0.000 1.115 140 V CA -0.594 61.714 62.300 0.014 0.000 0.998 140 V CB 2.089 33.918 31.823 0.010 0.000 1.042 140 V HN 0.856 nan 8.190 nan 0.000 0.433 141 S N 2.337 118.056 115.700 0.031 0.000 2.543 141 S HA 0.714 5.184 4.470 0.000 0.000 0.271 141 S C -1.167 173.456 174.600 0.038 0.000 1.148 141 S CA -0.401 57.810 58.200 0.019 0.000 0.914 141 S CB 1.591 64.789 63.200 -0.002 0.000 1.096 141 S HN 0.548 nan 8.310 nan 0.000 0.471 142 I N 2.361 122.955 120.570 0.039 0.000 2.439 142 I HA 0.643 4.813 4.170 0.000 0.000 0.285 142 I C 0.271 176.423 176.117 0.058 0.000 1.021 142 I CA -0.362 60.979 61.300 0.068 0.000 1.091 142 I CB 1.896 39.949 38.000 0.088 0.000 1.242 142 I HN 0.728 nan 8.210 nan 0.000 0.439 143 G N 5.253 114.088 108.800 0.058 0.000 2.620 143 G HA2 0.693 4.653 3.960 0.000 0.000 0.301 143 G HA3 0.693 4.653 3.960 0.000 0.000 0.301 143 G C -1.533 173.394 174.900 0.046 0.000 1.347 143 G CA -0.345 44.751 45.100 -0.007 0.000 0.971 143 G HN 0.726 nan 8.290 nan 0.000 0.488 144 H N -1.108 117.923 119.070 -0.066 0.000 2.954 144 H HA 0.736 5.292 4.556 0.000 0.000 0.361 144 H C -1.559 173.644 175.328 -0.209 0.000 1.122 144 H CA -0.677 55.264 56.048 -0.179 0.000 1.217 144 H CB 1.866 31.519 29.762 -0.182 0.000 1.776 144 H HN 0.686 nan 8.280 nan 0.000 0.533 145 T N 1.964 116.412 114.554 -0.177 0.000 2.876 145 T HA 0.470 4.820 4.350 0.000 0.000 0.289 145 T C -1.111 173.599 174.700 0.018 0.000 1.014 145 T CA -0.874 61.152 62.100 -0.123 0.000 0.986 145 T CB 1.781 70.507 68.868 -0.236 0.000 1.021 145 T HN 0.421 nan 8.240 nan 0.000 0.458 146 L N 3.139 124.450 121.223 0.146 0.000 2.307 146 L HA 0.729 5.069 4.340 0.000 0.000 0.284 146 L C -0.360 176.715 176.870 0.342 0.000 1.023 146 L CA -0.272 54.766 54.840 0.329 0.000 0.810 146 L CB 1.192 43.485 42.059 0.390 0.000 1.231 146 L HN 0.853 nan 8.230 nan 0.000 0.423 147 K N 4.632 125.279 120.400 0.412 0.000 2.426 147 K HA 0.584 4.904 4.320 0.000 0.000 0.254 147 K C -2.029 174.787 176.600 0.359 0.000 0.936 147 K CA -0.584 55.873 56.287 0.285 0.000 0.801 147 K CB 1.317 34.004 32.500 0.312 0.000 1.139 147 K HN 0.611 nan 8.250 nan 0.000 0.424 148 Y N -0.533 119.817 120.300 0.083 0.000 2.581 148 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 148 Y C -1.326 174.600 175.900 0.043 0.000 1.108 148 Y CA -1.373 56.765 58.100 0.064 0.000 1.033 148 Y CB 0.581 39.077 38.460 0.059 0.000 1.318 148 Y HN 0.055 nan 8.280 nan 0.000 0.459 149 V N 2.836 122.820 119.914 0.117 0.000 2.509 149 V HA 0.380 4.500 4.120 0.000 0.000 0.284 149 V C -0.563 175.582 176.094 0.084 0.000 1.047 149 V CA -0.597 61.729 62.300 0.044 0.000 0.952 149 V CB 1.269 33.127 31.823 0.059 0.000 0.988 149 V HN 0.801 nan 8.190 nan 0.000 0.469 150 Q N 5.329 125.143 119.800 0.023 0.000 2.347 150 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 150 Q C -2.562 173.444 176.000 0.009 0.000 1.024 150 Q CA -1.609 54.216 55.803 0.037 0.000 0.731 150 Q CB 2.299 31.044 28.738 0.012 0.000 1.245 150 Q HN 0.587 nan 8.270 nan 0.000 0.472 151 P HA 0.097 nan 4.420 nan 0.000 0.274 151 P C -0.291 177.002 177.300 -0.011 0.000 1.231 151 P CA -0.229 62.894 63.100 0.038 0.000 0.790 151 P CB 1.294 33.038 31.700 0.073 0.000 0.951 152 D N 0.173 120.593 120.400 0.034 0.000 2.144 152 D HA -0.028 4.612 4.640 0.000 0.000 0.199 152 D C 0.172 176.343 176.300 -0.215 0.000 0.984 152 D CA 1.558 55.526 54.000 -0.054 0.000 0.834 152 D CB -0.205 40.718 40.800 0.204 0.000 0.955 152 D HN 0.315 nan 8.370 nan 0.000 0.465 153 F N -0.179 119.743 119.950 -0.047 0.000 2.563 153 F HA 0.381 4.908 4.527 0.000 0.000 0.316 153 F C 0.399 176.203 175.800 0.008 0.000 1.076 153 F CA -0.982 57.016 58.000 -0.003 0.000 0.921 153 F CB 1.769 40.816 39.000 0.079 0.000 1.209 153 F HN -0.553 nan 8.300 nan 0.000 0.462 154 K N 1.030 121.534 120.400 0.173 0.000 2.138 154 K HA 0.571 4.891 4.320 0.000 0.000 0.263 154 K C -0.884 175.799 176.600 0.138 0.000 0.965 154 K CA -0.674 55.684 56.287 0.119 0.000 0.868 154 K CB 1.723 34.263 32.500 0.067 0.000 1.083 154 K HN 0.528 nan 8.250 nan 0.000 0.443 155 T N 3.542 118.166 114.554 0.117 0.000 2.788 155 T HA 0.446 4.796 4.350 0.000 0.000 0.296 155 T C -0.152 174.603 174.700 0.092 0.000 1.009 155 T CA -0.485 61.689 62.100 0.123 0.000 0.949 155 T CB 0.151 69.119 68.868 0.167 0.000 0.946 155 T HN 0.331 nan 8.240 nan 0.000 0.453 156 I N 3.395 124.007 120.570 0.069 0.000 2.509 156 I HA 0.433 4.604 4.170 0.000 0.000 0.293 156 I C -0.694 175.370 176.117 -0.089 0.000 1.020 156 I CA -1.250 60.051 61.300 0.001 0.000 1.088 156 I CB 2.132 40.123 38.000 -0.015 0.000 1.267 156 I HN 0.359 nan 8.210 nan 0.000 0.430 157 L N 6.409 127.513 121.223 -0.199 0.000 2.261 157 L HA 0.357 4.697 4.340 0.000 0.000 0.289 157 L C 0.016 176.620 176.870 -0.444 0.000 1.059 157 L CA 0.189 54.714 54.840 -0.526 0.000 0.816 157 L CB 0.317 42.096 42.059 -0.466 0.000 1.191 157 L HN 0.487 nan 8.230 nan 0.000 0.431 158 E N 2.981 122.885 120.200 -0.494 0.000 2.373 158 E HA 0.112 4.462 4.350 0.000 0.000 0.267 158 E C -0.034 176.340 176.600 -0.378 0.000 1.032 158 E CA -0.361 55.836 56.400 -0.338 0.000 0.889 158 E CB 0.480 30.019 29.700 -0.268 0.000 0.984 158 E HN 0.644 nan 8.360 nan 0.000 0.425 159 S N 4.743 120.289 115.700 -0.257 0.000 2.946 159 S HA -0.005 4.465 4.470 0.000 0.000 0.349 159 S C -1.591 172.854 174.600 -0.259 0.000 1.189 159 S CA -0.667 57.396 58.200 -0.229 0.000 1.285 159 S CB -0.610 62.505 63.200 -0.142 0.000 1.010 159 S HN 0.385 nan 8.310 nan 0.000 0.538 160 P HA 0.405 nan 4.420 nan 0.000 0.278 160 P C -0.060 177.151 177.300 -0.149 0.000 1.266 160 P CA -0.447 62.455 63.100 -0.330 0.000 0.807 160 P CB 1.095 32.412 31.700 -0.638 0.000 1.094 161 T N -3.469 111.036 114.554 -0.081 0.000 2.669 161 T HA 0.290 4.640 4.350 0.000 0.000 0.283 161 T C 0.588 175.307 174.700 0.032 0.000 1.019 161 T CA -0.458 61.633 62.100 -0.016 0.000 1.039 161 T CB 0.559 69.416 68.868 -0.019 0.000 1.374 161 T HN 0.397 nan 8.240 nan 0.000 0.523 162 D N -0.539 119.885 120.400 0.041 0.000 2.363 162 D HA 0.068 4.708 4.640 0.000 0.000 0.226 162 D C 1.047 177.382 176.300 0.059 0.000 1.020 162 D CA 0.303 54.338 54.000 0.059 0.000 0.892 162 D CB 0.091 40.917 40.800 0.044 0.000 0.900 162 D HN 0.415 nan 8.370 nan 0.000 0.531 163 K N -0.106 120.320 120.400 0.043 0.000 2.435 163 K HA 0.130 4.450 4.320 0.000 0.000 0.199 163 K C 0.592 177.218 176.600 0.043 0.000 1.153 163 K CA 0.255 56.570 56.287 0.047 0.000 0.974 163 K CB 1.449 33.970 32.500 0.035 0.000 0.997 163 K HN 0.358 nan 8.250 nan 0.000 0.547 164 K N -0.012 120.397 120.400 0.015 0.000 2.508 164 K HA 0.606 4.926 4.320 0.000 0.000 0.260 164 K C -1.163 175.389 176.600 -0.081 0.000 0.949 164 K CA -0.854 55.428 56.287 -0.008 0.000 0.834 164 K CB 2.702 35.191 32.500 -0.017 0.000 1.365 164 K HN -0.188 nan 8.250 nan 0.000 0.437 165 V N -0.131 119.717 119.914 -0.110 0.000 3.120 165 V HA 0.863 4.983 4.120 0.000 0.000 0.303 165 V C -1.357 174.552 176.094 -0.308 0.000 1.238 165 V CA 0.187 62.300 62.300 -0.312 0.000 1.008 165 V CB 2.174 33.826 31.823 -0.284 0.000 1.064 165 V HN 1.166 nan 8.190 nan 0.000 0.434 166 G N 3.442 111.879 108.800 -0.605 0.000 2.601 166 G HA2 0.568 4.529 3.960 0.000 0.000 0.291 166 G HA3 0.568 4.529 3.960 0.000 0.000 0.291 166 G C -2.169 172.368 174.900 -0.604 0.000 1.456 166 G CA -0.529 44.363 45.100 -0.346 0.000 0.804 166 G HN 0.718 nan 8.290 nan 0.000 0.499 167 W N 0.572 121.719 121.300 -0.254 0.000 2.936 167 W HA 0.556 5.216 4.660 0.000 0.000 0.338 167 W C -0.469 175.951 176.519 -0.165 0.000 1.121 167 W CA -0.882 56.234 57.345 -0.382 0.000 1.209 167 W CB 2.758 31.590 29.460 -1.046 0.000 1.420 167 W HN 0.698 nan 8.180 nan 0.000 0.516 168 K N 0.453 120.909 120.400 0.094 0.000 2.471 168 K HA 0.653 4.974 4.320 0.000 0.000 0.252 168 K C -1.428 175.242 176.600 0.116 0.000 0.938 168 K CA -0.823 55.531 56.287 0.112 0.000 0.796 168 K CB 2.137 34.673 32.500 0.059 0.000 1.161 168 K HN 0.139 nan 8.250 nan 0.000 0.425 169 V N 5.359 125.349 119.914 0.126 0.000 2.311 169 V HA 0.310 4.430 4.120 0.000 0.000 0.275 169 V C 0.034 176.320 176.094 0.319 0.000 1.022 169 V CA -0.695 61.660 62.300 0.092 0.000 0.830 169 V CB 0.404 31.994 31.823 -0.389 0.000 1.012 169 V HN 0.823 nan 8.190 nan 0.000 0.452 170 I N 1.681 122.438 120.570 0.312 0.000 2.412 170 I HA 0.616 4.786 4.170 0.000 0.000 0.296 170 I C -0.217 176.008 176.117 0.181 0.000 0.987 170 I CA -0.749 60.733 61.300 0.302 0.000 1.180 170 I CB 1.510 39.599 38.000 0.147 0.000 1.340 170 I HN 0.469 nan 8.210 nan 0.000 0.455 171 F N 5.916 125.768 119.950 -0.163 0.000 2.608 171 F HA 0.054 4.581 4.527 0.000 0.000 0.380 171 F C 0.808 176.454 175.800 -0.257 0.000 1.083 171 F CA 0.635 58.208 58.000 -0.712 0.000 1.266 171 F CB 0.464 39.338 39.000 -0.210 0.000 1.076 171 F HN 0.803 nan 8.300 nan 0.000 0.574 172 N N 2.839 120.967 118.700 -0.952 0.000 2.652 172 N HA 0.144 4.884 4.740 0.000 0.000 0.226 172 N C -1.187 173.965 175.510 -0.597 0.000 1.023 172 N CA 0.793 53.552 53.050 -0.486 0.000 1.126 172 N CB 0.134 38.436 38.487 -0.309 0.000 1.476 172 N HN 0.782 nan 8.380 nan 0.000 0.537 173 N N -0.799 117.395 118.700 -0.844 0.000 2.927 173 N HA 0.322 5.062 4.740 0.000 0.000 0.248 173 N C -1.689 173.571 175.510 -0.418 0.000 1.443 173 N CA -0.699 52.075 53.050 -0.461 0.000 0.870 173 N CB 1.415 39.829 38.487 -0.121 0.000 1.444 173 N HN 0.201 nan 8.380 nan 0.000 0.519 174 M N 0.839 120.411 119.600 -0.047 0.000 2.413 174 M HA 0.448 4.928 4.480 0.000 0.000 0.287 174 M C -1.757 174.581 176.300 0.064 0.000 1.186 174 M CA -0.838 54.489 55.300 0.045 0.000 0.927 174 M CB 2.091 34.838 32.600 0.246 0.000 1.715 174 M HN 0.414 nan 8.290 nan 0.000 0.478 175 V N 3.959 123.902 119.914 0.050 0.000 2.555 175 V HA 0.241 4.361 4.120 0.000 0.000 0.286 175 V C 0.045 176.212 176.094 0.122 0.000 1.044 175 V CA -0.375 61.952 62.300 0.045 0.000 1.026 175 V CB 0.896 32.741 31.823 0.037 0.000 0.981 175 V HN 0.766 nan 8.190 nan 0.000 0.480 176 N N 4.444 123.250 118.700 0.176 0.000 2.558 176 N HA 0.205 4.946 4.740 0.000 0.000 0.242 176 N C -0.041 175.566 175.510 0.161 0.000 0.979 176 N CA -0.390 52.782 53.050 0.203 0.000 0.931 176 N CB 0.698 39.371 38.487 0.311 0.000 1.122 176 N HN 0.754 nan 8.380 nan 0.000 0.508 177 Q N 2.794 122.664 119.800 0.117 0.000 2.452 177 Q HA -0.291 4.049 4.340 0.000 0.000 0.318 177 Q C -0.392 175.766 176.000 0.262 0.000 1.386 177 Q CA 0.891 56.759 55.803 0.109 0.000 0.872 177 Q CB -1.821 26.916 28.738 -0.002 0.000 1.151 177 Q HN 0.895 nan 8.270 nan 0.000 0.417 178 N N -3.719 115.127 118.700 0.244 0.000 2.936 178 N HA -0.213 4.527 4.740 0.000 0.000 0.236 178 N C -0.655 175.044 175.510 0.314 0.000 0.930 178 N CA 1.284 54.486 53.050 0.253 0.000 0.966 178 N CB -0.577 38.053 38.487 0.238 0.000 1.090 178 N HN 0.487 nan 8.380 nan 0.000 0.592 179 W N 0.350 121.627 121.300 -0.038 0.000 2.671 179 W HA 0.719 5.380 4.660 0.000 0.000 0.360 179 W C 1.051 177.389 176.519 -0.303 0.000 1.128 179 W CA 0.842 58.128 57.345 -0.099 0.000 1.184 179 W CB 0.274 29.738 29.460 0.005 0.000 1.415 179 W HN 0.177 nan 8.180 nan 0.000 0.604 180 G N 0.501 109.127 108.800 -0.290 0.000 2.475 180 G HA2 -0.142 3.818 3.960 0.000 0.000 0.223 180 G HA3 -0.142 3.818 3.960 0.000 0.000 0.223 180 G C -2.600 172.088 174.900 -0.353 0.000 1.201 180 G CA -0.994 43.643 45.100 -0.773 0.000 0.962 180 G HN 0.423 nan 8.290 nan 0.000 0.586 181 P HA 0.608 nan 4.420 nan 0.000 0.272 181 P C -0.907 176.177 177.300 -0.360 0.000 1.230 181 P CA -0.080 62.849 63.100 -0.284 0.000 0.788 181 P CB 0.197 31.821 31.700 -0.126 0.000 0.949 182 Y N 0.387 120.702 120.300 0.024 0.000 2.496 182 Y HA 0.510 5.060 4.550 0.000 0.000 0.331 182 Y C 0.705 176.651 175.900 0.076 0.000 1.140 182 Y CA -0.386 57.725 58.100 0.019 0.000 1.166 182 Y CB 1.232 39.650 38.460 -0.070 0.000 1.249 182 Y HN 0.431 nan 8.280 nan 0.000 0.479 183 D N -1.601 118.969 120.400 0.283 0.000 2.798 183 D HA 0.303 4.943 4.640 0.000 0.000 0.308 183 D C 0.180 176.625 176.300 0.240 0.000 1.187 183 D CA -0.873 53.331 54.000 0.340 0.000 1.033 183 D CB 0.648 41.612 40.800 0.274 0.000 1.445 183 D HN 0.368 nan 8.370 nan 0.000 0.550 184 R N -0.629 120.043 120.500 0.287 0.000 2.293 184 R HA -0.004 4.336 4.340 0.000 0.000 0.219 184 R C -0.158 176.271 176.300 0.216 0.000 1.091 184 R CA 1.019 57.266 56.100 0.244 0.000 1.004 184 R CB -0.121 30.345 30.300 0.277 0.000 0.865 184 R HN 0.434 nan 8.270 nan 0.000 0.469 185 D N -0.598 119.927 120.400 0.209 0.000 2.500 185 D HA 0.078 4.718 4.640 0.000 0.000 0.217 185 D C -0.228 176.227 176.300 0.260 0.000 1.159 185 D CA 0.067 54.185 54.000 0.196 0.000 0.828 185 D CB 0.605 41.490 40.800 0.142 0.000 1.039 185 D HN -0.120 nan 8.370 nan 0.000 0.512 186 S N 0.964 116.831 115.700 0.278 0.000 2.558 186 S HA 0.034 4.504 4.470 0.000 0.000 0.293 186 S C -0.394 174.459 174.600 0.422 0.000 1.292 186 S CA 0.143 58.535 58.200 0.320 0.000 1.063 186 S CB 0.898 64.306 63.200 0.348 0.000 0.831 186 S HN 0.305 nan 8.310 nan 0.000 0.499 187 W N 4.224 125.609 121.300 0.141 0.000 3.259 187 W HA 0.309 4.969 4.660 0.000 0.000 0.331 187 W C -1.515 175.083 176.519 0.132 0.000 1.144 187 W CA -0.593 56.824 57.345 0.120 0.000 1.227 187 W CB 1.426 30.943 29.460 0.094 0.000 1.371 187 W HN 0.577 nan 8.180 nan 0.000 0.491 188 N N 7.077 125.432 118.700 -0.576 0.000 2.399 188 N HA 0.266 5.006 4.740 0.000 0.000 0.284 188 N C -1.583 173.588 175.510 -0.564 0.000 1.025 188 N CA -1.644 51.221 53.050 -0.308 0.000 0.885 188 N CB 2.985 41.439 38.487 -0.055 0.000 1.339 188 N HN 0.083 nan 8.380 nan 0.000 0.487 189 P HA -0.159 nan 4.420 nan 0.000 0.217 189 P C 1.218 178.379 177.300 -0.231 0.000 1.148 189 P CA 1.139 64.179 63.100 -0.100 0.000 0.834 189 P CB 0.577 32.293 31.700 0.027 0.000 0.783 190 V N -2.125 117.605 119.914 -0.307 0.000 2.446 190 V HA -0.110 4.010 4.120 0.000 0.000 0.244 190 V C 2.045 177.640 176.094 -0.832 0.000 1.039 190 V CA 1.598 63.553 62.300 -0.574 0.000 1.045 190 V CB -1.255 30.125 31.823 -0.738 0.000 0.681 190 V HN -0.004 nan 8.190 nan 0.000 0.459 191 Y N 0.027 120.134 120.300 -0.322 0.000 2.445 191 Y HA 0.576 5.126 4.550 0.000 0.000 0.247 191 Y C 1.669 177.271 175.900 -0.496 0.000 1.129 191 Y CA 0.250 58.153 58.100 -0.329 0.000 1.251 191 Y CB 0.163 38.484 38.460 -0.231 0.000 1.176 191 Y HN 0.285 nan 8.280 nan 0.000 0.522 192 G N 1.385 109.670 108.800 -0.859 0.000 2.531 192 G HA2 -0.348 3.612 3.960 0.000 0.000 0.274 192 G HA3 -0.348 3.612 3.960 0.000 0.000 0.274 192 G C -0.320 174.140 174.900 -0.733 0.000 1.159 192 G CA 0.011 44.112 45.100 -1.665 0.000 0.969 192 G HN 0.327 nan 8.290 nan 0.000 0.554 193 N N 1.642 120.259 118.700 -0.139 0.000 2.426 193 N HA 0.379 5.119 4.740 0.000 0.000 0.257 193 N C 0.855 176.381 175.510 0.026 0.000 1.002 193 N CA -0.007 53.104 53.050 0.102 0.000 0.942 193 N CB 1.131 39.836 38.487 0.364 0.000 1.112 193 N HN 0.612 nan 8.380 nan 0.000 0.499 194 Q N 3.574 123.193 119.800 -0.302 0.000 2.247 194 Q HA 0.139 4.480 4.340 0.000 0.000 0.205 194 Q C 1.646 177.210 176.000 -0.726 0.000 0.896 194 Q CA -0.270 55.233 55.803 -0.502 0.000 0.950 194 Q CB 0.642 28.904 28.738 -0.795 0.000 1.054 194 Q HN 0.630 nan 8.270 nan 0.000 0.482 195 L N -0.169 120.659 121.223 -0.659 0.000 1.976 195 L HA -0.228 4.112 4.340 0.000 0.000 0.223 195 L C 0.592 176.796 176.870 -1.111 0.000 1.081 195 L CA 1.779 56.043 54.840 -0.960 0.000 0.784 195 L CB 0.022 41.272 42.059 -1.350 0.000 0.896 195 L HN 0.329 nan 8.230 nan 0.000 0.438 196 F N -1.367 118.079 119.950 -0.840 0.000 2.855 196 F HA 0.296 4.823 4.527 0.000 0.000 0.317 196 F C 0.600 176.402 175.800 0.002 0.000 1.169 196 F CA -0.333 57.416 58.000 -0.418 0.000 1.299 196 F CB -0.113 38.573 39.000 -0.523 0.000 0.962 196 F HN -0.010 nan 8.300 nan 0.000 0.506 197 M N 1.494 121.135 119.600 0.068 0.000 2.105 197 M HA 0.146 4.626 4.480 0.000 0.000 0.350 197 M C 1.386 177.629 176.300 -0.094 0.000 1.308 197 M CA 0.054 55.359 55.300 0.009 0.000 1.108 197 M CB 0.980 33.545 32.600 -0.058 0.000 1.622 197 M HN 0.271 nan 8.290 nan 0.000 0.468 198 K N 2.879 123.203 120.400 -0.127 0.000 2.007 198 K HA -0.013 4.307 4.320 0.000 0.000 0.206 198 K C 0.246 176.747 176.600 -0.165 0.000 1.047 198 K CA 1.602 57.815 56.287 -0.123 0.000 0.937 198 K CB 0.207 32.635 32.500 -0.119 0.000 0.718 198 K HN 0.818 nan 8.250 nan 0.000 0.438 199 T N -2.507 111.929 114.554 -0.197 0.000 2.906 199 T HA 0.405 4.755 4.350 0.000 0.000 0.295 199 T C 0.429 175.132 174.700 0.005 0.000 1.061 199 T CA -0.987 61.047 62.100 -0.110 0.000 1.000 199 T CB 2.128 70.974 68.868 -0.036 0.000 1.103 199 T HN 0.107 nan 8.240 nan 0.000 0.486 200 R N 0.684 121.215 120.500 0.052 0.000 2.100 200 R HA 0.169 4.509 4.340 0.000 0.000 0.220 200 R C 1.360 177.950 176.300 0.484 0.000 1.091 200 R CA 0.748 56.971 56.100 0.205 0.000 0.986 200 R CB 0.015 30.273 30.300 -0.070 0.000 0.888 200 R HN 0.601 nan 8.270 nan 0.000 0.444 201 N N -0.184 118.751 118.700 0.392 0.000 2.257 201 N HA 0.031 4.771 4.740 0.000 0.000 0.200 201 N C 0.657 176.425 175.510 0.429 0.000 1.163 201 N CA 0.295 53.589 53.050 0.407 0.000 0.891 201 N CB 0.453 39.081 38.487 0.235 0.000 1.067 201 N HN 0.071 nan 8.380 nan 0.000 0.497 202 G N 1.088 110.121 108.800 0.388 0.000 2.351 202 G HA2 -0.060 3.900 3.960 0.000 0.000 0.231 202 G HA3 -0.060 3.900 3.960 0.000 0.000 0.231 202 G C -0.144 174.926 174.900 0.283 0.000 1.163 202 G CA 0.209 45.480 45.100 0.284 0.000 0.861 202 G HN 0.121 nan 8.290 nan 0.000 0.500 203 S N 2.033 117.770 115.700 0.061 0.000 2.497 203 S HA 0.447 4.917 4.470 0.000 0.000 0.176 203 S C 0.068 174.643 174.600 -0.042 0.000 1.445 203 S CA -0.469 57.665 58.200 -0.111 0.000 1.092 203 S CB 0.154 63.256 63.200 -0.163 0.000 1.216 203 S HN 0.590 nan 8.310 nan 0.000 0.486 204 M N 0.077 119.717 119.600 0.067 0.000 2.744 204 M HA 0.546 5.026 4.480 0.000 0.000 0.283 204 M C -0.552 175.795 176.300 0.078 0.000 1.275 204 M CA -0.997 54.318 55.300 0.026 0.000 0.796 204 M CB 0.536 33.129 32.600 -0.011 0.000 1.739 204 M HN -0.146 nan 8.290 nan 0.000 0.454 205 K N 0.442 120.854 120.400 0.020 0.000 2.436 205 K HA 0.378 4.698 4.320 0.000 0.000 0.275 205 K C 0.960 177.552 176.600 -0.014 0.000 0.999 205 K CA 0.363 56.675 56.287 0.041 0.000 0.980 205 K CB 0.595 33.105 32.500 0.015 0.000 0.919 205 K HN 0.812 nan 8.250 nan 0.000 0.484 206 A N 3.023 125.887 122.820 0.074 0.000 1.884 206 A HA -0.261 4.060 4.320 0.000 0.000 0.219 206 A C 2.170 179.540 177.584 -0.357 0.000 1.197 206 A CA 2.376 54.297 52.037 -0.193 0.000 0.637 206 A CB -0.856 18.214 19.000 0.116 0.000 0.827 206 A HN 0.858 nan 8.150 nan 0.000 0.450 207 A N -1.137 121.661 122.820 -0.037 0.000 2.234 207 A HA -0.098 4.222 4.320 0.000 0.000 0.216 207 A C 1.156 178.815 177.584 0.124 0.000 1.167 207 A CA 1.773 53.919 52.037 0.182 0.000 0.698 207 A CB -0.395 18.692 19.000 0.146 0.000 0.779 207 A HN 0.449 nan 8.150 nan 0.000 0.475 208 D N -1.633 118.717 120.400 -0.083 0.000 2.395 208 D HA 0.072 4.713 4.640 0.000 0.000 0.213 208 D C 0.663 176.839 176.300 -0.207 0.000 1.110 208 D CA 0.090 54.047 54.000 -0.071 0.000 0.835 208 D CB 0.039 40.808 40.800 -0.053 0.000 0.965 208 D HN 0.402 nan 8.370 nan 0.000 0.505 209 N N -0.214 118.189 118.700 -0.495 0.000 2.234 209 N HA 0.085 4.826 4.740 0.000 0.000 0.227 209 N C -0.847 174.340 175.510 -0.538 0.000 1.151 209 N CA -0.171 52.492 53.050 -0.645 0.000 0.865 209 N CB 0.055 37.803 38.487 -1.231 0.000 1.066 209 N HN -0.126 nan 8.380 nan 0.000 0.515 210 F N 0.354 120.239 119.950 -0.109 0.000 2.385 210 F HA 0.332 4.859 4.527 0.000 0.000 0.336 210 F C 0.620 176.455 175.800 0.058 0.000 1.100 210 F CA -1.252 56.762 58.000 0.024 0.000 1.116 210 F CB 0.709 39.740 39.000 0.052 0.000 1.166 210 F HN -0.114 nan 8.300 nan 0.000 0.511 211 L N 2.926 124.337 121.223 0.312 0.000 2.543 211 L HA -0.047 4.293 4.340 0.000 0.000 0.285 211 L C 0.260 177.242 176.870 0.186 0.000 1.236 211 L CA 0.212 55.179 54.840 0.211 0.000 0.871 211 L CB -0.074 42.141 42.059 0.260 0.000 1.121 211 L HN 0.507 nan 8.230 nan 0.000 0.501 212 D N 6.829 127.282 120.400 0.088 0.000 2.417 212 D HA 0.043 4.683 4.640 0.000 0.000 0.250 212 D C -1.605 174.659 176.300 -0.060 0.000 1.166 212 D CA -1.624 52.397 54.000 0.034 0.000 0.881 212 D CB 1.220 42.031 40.800 0.019 0.000 1.164 212 D HN 0.409 nan 8.370 nan 0.000 0.467 213 P HA -0.192 nan 4.420 nan 0.000 0.216 213 P C 0.707 177.890 177.300 -0.195 0.000 1.150 213 P CA 0.956 63.807 63.100 -0.414 0.000 0.843 213 P CB 0.296 31.734 31.700 -0.437 0.000 0.787 214 N N 0.086 118.727 118.700 -0.097 0.000 2.519 214 N HA -0.104 4.637 4.740 0.000 0.000 0.186 214 N C 1.371 176.870 175.510 -0.018 0.000 1.062 214 N CA 0.947 53.970 53.050 -0.046 0.000 0.910 214 N CB -0.331 38.141 38.487 -0.024 0.000 0.958 214 N HN 0.394 nan 8.380 nan 0.000 0.445 215 K N -0.354 120.038 120.400 -0.013 0.000 2.358 215 K HA 0.289 4.609 4.320 0.000 0.000 0.197 215 K C 0.260 176.892 176.600 0.053 0.000 1.025 215 K CA -0.187 56.115 56.287 0.025 0.000 1.104 215 K CB 0.851 33.372 32.500 0.035 0.000 0.855 215 K HN 0.040 nan 8.250 nan 0.000 0.531 216 A N 0.597 123.434 122.820 0.028 0.000 2.344 216 A HA 0.404 4.724 4.320 0.000 0.000 0.307 216 A C -0.370 177.280 177.584 0.110 0.000 1.151 216 A CA -0.556 51.541 52.037 0.100 0.000 0.842 216 A CB 1.202 20.242 19.000 0.067 0.000 1.350 216 A HN 0.037 nan 8.150 nan 0.000 0.459 217 S N -0.051 115.785 115.700 0.227 0.000 2.563 217 S HA 0.073 4.543 4.470 0.000 0.000 0.294 217 S C 1.257 175.960 174.600 0.172 0.000 1.279 217 S CA 0.271 58.624 58.200 0.256 0.000 1.069 217 S CB 0.065 63.559 63.200 0.490 0.000 0.828 217 S HN 0.689 nan 8.310 nan 0.000 0.497 218 S N 4.612 120.374 115.700 0.103 0.000 2.440 218 S HA -0.102 4.368 4.470 0.000 0.000 0.238 218 S C 1.612 176.247 174.600 0.058 0.000 1.010 218 S CA 0.956 59.185 58.200 0.048 0.000 0.972 218 S CB -0.331 62.882 63.200 0.022 0.000 0.774 218 S HN 0.667 nan 8.310 nan 0.000 0.501 219 L N 1.225 122.489 121.223 0.068 0.000 2.141 219 L HA 0.011 4.351 4.340 0.000 0.000 0.209 219 L C 2.024 179.060 176.870 0.277 0.000 1.094 219 L CA 1.161 56.008 54.840 0.012 0.000 0.763 219 L CB -0.786 41.053 42.059 -0.367 0.000 0.908 219 L HN 0.305 nan 8.230 nan 0.000 0.437 220 L N -1.294 120.146 121.223 0.361 0.000 2.079 220 L HA -0.243 4.097 4.340 0.000 0.000 0.210 220 L C 2.367 179.415 176.870 0.297 0.000 1.081 220 L CA 1.631 56.731 54.840 0.434 0.000 0.752 220 L CB -0.588 41.662 42.059 0.319 0.000 0.896 220 L HN 0.480 nan 8.230 nan 0.000 0.433 221 S N -2.585 113.191 115.700 0.126 0.000 2.783 221 S HA 0.028 4.498 4.470 0.000 0.000 0.205 221 S C 1.926 176.591 174.600 0.109 0.000 0.910 221 S CA 0.339 58.594 58.200 0.093 0.000 0.861 221 S CB -0.086 63.079 63.200 -0.058 0.000 0.830 221 S HN 0.138 nan 8.310 nan 0.000 0.630 222 S N 1.413 117.148 115.700 0.057 0.000 2.400 222 S HA 0.399 4.869 4.470 0.000 0.000 0.232 222 S C 1.186 175.818 174.600 0.054 0.000 1.025 222 S CA 0.895 59.120 58.200 0.041 0.000 0.993 222 S CB -1.044 62.158 63.200 0.003 0.000 0.808 222 S HN 1.347 nan 8.310 nan 0.000 0.478 223 G N 0.481 109.319 108.800 0.064 0.000 2.479 223 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 223 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 223 G C -1.050 173.744 174.900 -0.175 0.000 1.295 223 G CA -0.713 44.397 45.100 0.017 0.000 0.922 223 G HN 0.293 nan 8.290 nan 0.000 0.582 224 F N 0.978 120.541 119.950 -0.644 0.000 2.443 224 F HA 0.772 5.299 4.527 0.000 0.000 0.335 224 F C 0.266 175.818 175.800 -0.414 0.000 1.104 224 F CA -0.654 56.920 58.000 -0.711 0.000 1.013 224 F CB 2.261 40.443 39.000 -1.365 0.000 1.136 224 F HN 0.500 nan 8.300 nan 0.000 0.470 225 S N 7.257 122.238 115.700 -1.199 0.000 2.461 225 S HA 0.418 4.888 4.470 0.000 0.000 0.322 225 S C -2.617 171.091 174.600 -1.486 0.000 1.063 225 S CA -1.156 56.471 58.200 -0.956 0.000 1.120 225 S CB 0.973 63.854 63.200 -0.532 0.000 0.968 225 S HN 0.404 nan 8.310 nan 0.000 0.467 226 P HA 0.225 nan 4.420 nan 0.000 0.269 226 P C -0.472 176.200 177.300 -1.046 0.000 1.209 226 P CA -0.028 62.273 63.100 -1.332 0.000 0.776 226 P CB 0.419 31.577 31.700 -0.904 0.000 0.876 227 D N 2.235 121.889 120.400 -1.245 0.000 2.968 227 D HA 0.221 4.861 4.640 0.000 0.000 0.301 227 D C -1.368 174.638 176.300 -0.491 0.000 1.226 227 D CA -0.212 53.412 54.000 -0.627 0.000 0.746 227 D CB -0.406 40.171 40.800 -0.372 0.000 1.278 227 D HN 0.143 nan 8.370 nan 0.000 0.544 228 F N 0.606 120.313 119.950 -0.405 0.000 2.458 228 F HA 0.793 5.320 4.527 0.000 0.000 0.330 228 F C 0.736 176.336 175.800 -0.333 0.000 1.082 228 F CA -1.320 56.271 58.000 -0.682 0.000 0.995 228 F CB 1.976 40.028 39.000 -1.581 0.000 1.170 228 F HN 0.047 nan 8.300 nan 0.000 0.478 229 A N 1.376 124.237 122.820 0.068 0.000 2.386 229 A HA 0.730 5.050 4.320 0.000 0.000 0.311 229 A C -0.711 177.116 177.584 0.405 0.000 1.068 229 A CA -0.647 51.516 52.037 0.211 0.000 0.743 229 A CB 1.750 20.878 19.000 0.213 0.000 1.258 229 A HN 0.711 nan 8.150 nan 0.000 0.429 230 T N -0.059 114.708 114.554 0.355 0.000 2.921 230 T HA 0.565 4.915 4.350 0.000 0.000 0.297 230 T C -1.079 173.764 174.700 0.237 0.000 1.013 230 T CA -0.216 62.126 62.100 0.404 0.000 0.990 230 T CB 0.998 70.150 68.868 0.473 0.000 1.023 230 T HN 1.958 nan 8.240 nan 0.000 0.447 231 V N 5.837 125.867 119.914 0.193 0.000 2.459 231 V HA 0.777 4.897 4.120 0.000 0.000 0.295 231 V C -0.886 175.299 176.094 0.152 0.000 1.029 231 V CA -0.846 61.536 62.300 0.138 0.000 0.874 231 V CB 0.876 32.756 31.823 0.096 0.000 0.985 231 V HN 0.957 nan 8.190 nan 0.000 0.438 232 I N 6.037 126.714 120.570 0.180 0.000 2.404 232 I HA 0.527 4.697 4.170 0.000 0.000 0.293 232 I C 0.402 176.682 176.117 0.272 0.000 0.992 232 I CA -0.381 61.059 61.300 0.233 0.000 1.149 232 I CB 2.325 40.501 38.000 0.292 0.000 1.315 232 I HN 0.877 nan 8.210 nan 0.000 0.446 233 T N 3.192 117.831 114.554 0.141 0.000 2.925 233 T HA 0.797 5.147 4.350 0.000 0.000 0.285 233 T C -0.586 173.991 174.700 -0.206 0.000 1.021 233 T CA -0.769 61.342 62.100 0.018 0.000 1.042 233 T CB 2.177 71.054 68.868 0.015 0.000 1.037 233 T HN 0.466 nan 8.240 nan 0.000 0.481 234 M N 2.291 121.619 119.600 -0.453 0.000 2.371 234 M HA 0.389 4.869 4.480 0.000 0.000 0.287 234 M C -1.781 174.252 176.300 -0.445 0.000 1.149 234 M CA -0.620 54.273 55.300 -0.677 0.000 0.929 234 M CB 2.301 33.870 32.600 -1.719 0.000 1.683 234 M HN 0.796 nan 8.290 nan 0.000 0.470 235 D N 3.068 123.277 120.400 -0.317 0.000 2.348 235 D HA 0.236 4.877 4.640 0.000 0.000 0.253 235 D C 0.424 176.606 176.300 -0.197 0.000 1.161 235 D CA 0.210 54.086 54.000 -0.206 0.000 0.876 235 D CB 1.166 41.879 40.800 -0.144 0.000 1.160 235 D HN 0.770 nan 8.370 nan 0.000 0.459 236 R N 2.592 123.009 120.500 -0.138 0.000 2.237 236 R HA -0.050 4.290 4.340 0.000 0.000 0.219 236 R C 1.433 177.694 176.300 -0.065 0.000 1.080 236 R CA 0.744 56.790 56.100 -0.089 0.000 0.995 236 R CB 0.368 30.640 30.300 -0.047 0.000 0.875 236 R HN 0.346 nan 8.270 nan 0.000 0.462 237 K N 0.338 120.698 120.400 -0.068 0.000 2.393 237 K HA 0.174 4.494 4.320 0.000 0.000 0.193 237 K C 0.453 177.025 176.600 -0.048 0.000 1.026 237 K CA 0.052 56.310 56.287 -0.047 0.000 1.064 237 K CB 0.666 33.141 32.500 -0.042 0.000 0.833 237 K HN 0.043 nan 8.250 nan 0.000 0.521 238 A N 1.510 124.287 122.820 -0.071 0.000 2.567 238 A HA -0.048 4.272 4.320 0.000 0.000 0.240 238 A C 1.516 179.080 177.584 -0.032 0.000 1.053 238 A CA 0.413 52.413 52.037 -0.061 0.000 0.755 238 A CB 0.375 19.317 19.000 -0.097 0.000 0.978 238 A HN 0.213 nan 8.150 nan 0.000 0.507 239 S N 1.337 117.026 115.700 -0.017 0.000 2.359 239 S HA -0.151 4.319 4.470 0.000 0.000 0.224 239 S C 1.144 175.751 174.600 0.011 0.000 1.035 239 S CA 1.910 60.108 58.200 -0.003 0.000 1.018 239 S CB -0.248 62.952 63.200 0.000 0.000 0.876 239 S HN 0.732 nan 8.310 nan 0.000 0.448 240 K N 1.279 121.689 120.400 0.018 0.000 2.316 240 K HA 0.219 4.540 4.320 0.000 0.000 0.267 240 K C -0.164 176.478 176.600 0.070 0.000 1.025 240 K CA -0.366 55.947 56.287 0.043 0.000 0.896 240 K CB 0.704 33.233 32.500 0.048 0.000 1.124 240 K HN 0.044 nan 8.250 nan 0.000 0.451 241 Q N 2.700 122.559 119.800 0.098 0.000 2.244 241 Q HA 0.082 4.422 4.340 0.000 0.000 0.239 241 Q C -0.841 175.352 176.000 0.323 0.000 0.890 241 Q CA 0.206 56.120 55.803 0.185 0.000 0.964 241 Q CB 0.660 29.490 28.738 0.153 0.000 1.076 241 Q HN 0.565 nan 8.270 nan 0.000 0.447 242 Q N -0.422 119.530 119.800 0.254 0.000 2.356 242 Q HA 0.530 4.870 4.340 0.000 0.000 0.270 242 Q C -0.873 175.270 176.000 0.237 0.000 1.058 242 Q CA -0.156 55.779 55.803 0.219 0.000 0.802 242 Q CB 2.348 31.153 28.738 0.111 0.000 1.303 242 Q HN -0.136 nan 8.270 nan 0.000 0.444 243 T N 1.409 116.102 114.554 0.231 0.000 2.900 243 T HA 0.536 4.886 4.350 0.000 0.000 0.295 243 T C -0.773 174.004 174.700 0.127 0.000 1.044 243 T CA -0.854 61.380 62.100 0.225 0.000 0.995 243 T CB 1.050 70.162 68.868 0.406 0.000 1.072 243 T HN 0.496 nan 8.240 nan 0.000 0.473 244 N N 1.128 119.896 118.700 0.114 0.000 2.417 244 N HA 0.790 5.530 4.740 0.000 0.000 0.300 244 N C -1.248 174.326 175.510 0.106 0.000 1.102 244 N CA -0.728 52.377 53.050 0.091 0.000 0.886 244 N CB 1.814 40.343 38.487 0.071 0.000 1.203 244 N HN 0.494 nan 8.380 nan 0.000 0.496 245 I N 0.631 121.272 120.570 0.119 0.000 2.722 245 I HA 0.254 4.424 4.170 0.000 0.000 0.292 245 I C -1.763 174.460 176.117 0.177 0.000 1.267 245 I CA -0.650 60.734 61.300 0.139 0.000 1.036 245 I CB 1.724 39.804 38.000 0.132 0.000 1.281 245 I HN 0.454 nan 8.210 nan 0.000 0.423 246 D N 6.893 127.386 120.400 0.155 0.000 2.192 246 D HA 0.507 5.147 4.640 0.000 0.000 0.246 246 D C -0.846 175.579 176.300 0.208 0.000 1.042 246 D CA -0.139 53.954 54.000 0.156 0.000 0.847 246 D CB 2.805 43.665 40.800 0.099 0.000 1.186 246 D HN 0.115 nan 8.370 nan 0.000 0.461 247 V N 2.652 122.721 119.914 0.258 0.000 2.540 247 V HA 0.399 4.520 4.120 0.000 0.000 0.302 247 V C -0.351 175.924 176.094 0.301 0.000 1.035 247 V CA -0.758 61.735 62.300 0.322 0.000 0.873 247 V CB 1.806 33.908 31.823 0.465 0.000 0.992 247 V HN 0.347 nan 8.190 nan 0.000 0.428 248 I N 4.539 125.298 120.570 0.314 0.000 2.406 248 I HA 0.477 4.647 4.170 0.000 0.000 0.290 248 I C -0.708 175.659 176.117 0.416 0.000 0.999 248 I CA -0.621 60.859 61.300 0.300 0.000 1.124 248 I CB 1.519 39.632 38.000 0.188 0.000 1.289 248 I HN 0.475 nan 8.210 nan 0.000 0.441 249 Y N 4.694 125.082 120.300 0.148 0.000 2.377 249 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 249 Y C 0.162 176.154 175.900 0.153 0.000 1.011 249 Y CA -0.561 57.643 58.100 0.174 0.000 1.093 249 Y CB 1.819 40.367 38.460 0.146 0.000 1.201 249 Y HN 0.527 nan 8.280 nan 0.000 0.455 250 E N 3.788 124.151 120.200 0.272 0.000 2.372 250 E HA 0.426 4.776 4.350 0.000 0.000 0.279 250 E C -1.823 174.882 176.600 0.175 0.000 0.946 250 E CA -1.074 55.443 56.400 0.194 0.000 0.769 250 E CB 2.109 31.892 29.700 0.140 0.000 1.230 250 E HN 0.695 nan 8.360 nan 0.000 0.442 251 R N 3.132 123.693 120.500 0.102 0.000 2.513 251 R HA 0.500 4.841 4.340 0.000 0.000 0.301 251 R C -1.777 174.490 176.300 -0.055 0.000 0.968 251 R CA -0.603 55.492 56.100 -0.009 0.000 0.872 251 R CB 1.836 32.151 30.300 0.025 0.000 1.177 251 R HN 0.308 nan 8.270 nan 0.000 0.444 252 V N 5.256 125.088 119.914 -0.136 0.000 2.370 252 V HA 0.492 4.613 4.120 0.000 0.000 0.283 252 V C 0.040 176.012 176.094 -0.204 0.000 1.023 252 V CA -0.680 61.546 62.300 -0.123 0.000 0.857 252 V CB 1.493 33.245 31.823 -0.118 0.000 0.985 252 V HN 0.740 nan 8.190 nan 0.000 0.443 253 R N 2.464 122.887 120.500 -0.129 0.000 2.532 253 R HA 0.579 4.919 4.340 0.000 0.000 0.295 253 R C -1.297 174.812 176.300 -0.319 0.000 0.968 253 R CA -0.819 55.173 56.100 -0.181 0.000 0.916 253 R CB 1.697 32.068 30.300 0.118 0.000 1.124 253 R HN 0.624 nan 8.270 nan 0.000 0.463 254 D N 0.211 120.202 120.400 -0.682 0.000 2.228 254 D HA 0.128 4.768 4.640 0.000 0.000 0.247 254 D C -1.012 175.145 176.300 -0.239 0.000 0.995 254 D CA -0.223 53.407 54.000 -0.618 0.000 0.903 254 D CB 1.378 41.605 40.800 -0.955 0.000 1.205 254 D HN 0.261 nan 8.370 nan 0.000 0.459 255 D N 1.056 121.421 120.400 -0.058 0.000 2.412 255 D HA 0.106 4.746 4.640 0.000 0.000 0.224 255 D C -1.399 175.168 176.300 0.445 0.000 1.093 255 D CA -0.430 53.673 54.000 0.173 0.000 0.850 255 D CB 0.020 40.749 40.800 -0.119 0.000 1.046 255 D HN 0.287 nan 8.370 nan 0.000 0.507 256 Y N 3.232 123.828 120.300 0.493 0.000 2.353 256 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 256 Y C -0.428 175.717 175.900 0.408 0.000 0.972 256 Y CA -0.550 57.821 58.100 0.451 0.000 1.157 256 Y CB 0.718 39.456 38.460 0.465 0.000 1.157 256 Y HN 0.250 nan 8.280 nan 0.000 0.495 257 Q N 6.171 125.907 119.800 -0.107 0.000 2.312 257 Q HA 0.559 4.899 4.340 0.000 0.000 0.263 257 Q C -1.459 174.467 176.000 -0.124 0.000 0.995 257 Q CA -0.914 54.893 55.803 0.006 0.000 0.853 257 Q CB 2.787 31.588 28.738 0.106 0.000 1.300 257 Q HN 0.697 nan 8.270 nan 0.000 0.448 258 L N 3.646 124.892 121.223 0.039 0.000 2.356 258 L HA 0.525 4.865 4.340 0.000 0.000 0.277 258 L C -0.742 176.299 176.870 0.284 0.000 0.996 258 L CA -0.820 54.037 54.840 0.028 0.000 0.822 258 L CB 1.226 43.100 42.059 -0.309 0.000 1.256 258 L HN 0.718 nan 8.230 nan 0.000 0.413 259 H N 1.860 121.078 119.070 0.247 0.000 2.768 259 H HA 0.208 4.764 4.556 0.000 0.000 0.371 259 H C -1.823 173.685 175.328 0.301 0.000 1.151 259 H CA -0.929 55.287 56.048 0.281 0.000 1.165 259 H CB 1.818 31.662 29.762 0.137 0.000 1.722 259 H HN 0.747 nan 8.280 nan 0.000 0.543 260 W N 6.647 127.868 121.300 -0.131 0.000 2.357 260 W HA 0.119 4.779 4.660 0.000 0.000 0.317 260 W C 0.249 176.564 176.519 -0.339 0.000 1.101 260 W CA 0.097 57.117 57.345 -0.542 0.000 1.380 260 W CB 1.238 30.215 29.460 -0.806 0.000 1.266 260 W HN 0.935 nan 8.180 nan 0.000 0.419 261 T N 1.011 115.076 114.554 -0.815 0.000 2.635 261 T HA -0.195 4.155 4.350 0.000 0.000 0.267 261 T C 1.125 175.480 174.700 -0.575 0.000 1.040 261 T CA 2.099 63.856 62.100 -0.572 0.000 1.156 261 T CB -0.110 68.404 68.868 -0.590 0.000 0.863 261 T HN 0.512 nan 8.240 nan 0.000 0.430 262 S N -1.083 113.945 115.700 -1.121 0.000 4.101 262 S HA -0.030 4.440 4.470 0.000 0.000 0.077 262 S C 1.341 175.543 174.600 -0.663 0.000 0.803 262 S CA 0.460 58.294 58.200 -0.610 0.000 1.218 262 S CB -1.034 62.029 63.200 -0.228 0.000 0.642 262 S HN 0.837 nan 8.310 nan 0.000 0.736 263 T N 0.551 114.505 114.554 -1.001 0.000 2.959 263 T HA 0.409 4.759 4.350 0.000 0.000 0.254 263 T C 0.104 174.192 174.700 -1.020 0.000 1.003 263 T CA 0.613 62.298 62.100 -0.691 0.000 0.950 263 T CB -0.173 68.455 68.868 -0.401 0.000 1.090 263 T HN 0.760 nan 8.240 nan 0.000 0.503 264 N N -1.504 116.183 118.700 -1.689 0.000 3.261 264 N HA 0.330 5.070 4.740 0.000 0.000 0.248 264 N C -1.935 172.940 175.510 -1.059 0.000 1.498 264 N CA -1.297 51.038 53.050 -1.192 0.000 0.884 264 N CB 0.095 38.310 38.487 -0.453 0.000 1.428 264 N HN 0.166 nan 8.380 nan 0.000 0.517 265 W N 0.737 121.948 121.300 -0.148 0.000 2.365 265 W HA 0.494 5.154 4.660 0.000 0.000 0.316 265 W C 0.222 176.627 176.519 -0.190 0.000 1.164 265 W CA -0.380 56.925 57.345 -0.066 0.000 1.204 265 W CB 1.216 30.722 29.460 0.076 0.000 1.213 265 W HN 0.320 nan 8.180 nan 0.000 0.539 266 K N 2.030 122.375 120.400 -0.092 0.000 2.426 266 K HA 0.601 4.921 4.320 0.000 0.000 0.254 266 K C -0.107 176.481 176.600 -0.020 0.000 0.936 266 K CA -0.656 55.525 56.287 -0.177 0.000 0.801 266 K CB 1.278 33.542 32.500 -0.392 0.000 1.139 266 K HN 0.670 nan 8.250 nan 0.000 0.424 267 G N 1.514 110.304 108.800 -0.017 0.000 2.389 267 G HA2 0.461 4.421 3.960 0.000 0.000 0.317 267 G HA3 0.461 4.421 3.960 0.000 0.000 0.317 267 G C -0.912 174.038 174.900 0.082 0.000 1.137 267 G CA -0.183 44.892 45.100 -0.041 0.000 0.870 267 G HN 0.467 nan 8.290 nan 0.000 0.496 268 T N 0.324 114.872 114.554 -0.009 0.000 2.893 268 T HA 0.499 4.850 4.350 0.000 0.000 0.293 268 T C -0.885 173.917 174.700 0.171 0.000 1.027 268 T CA -0.582 61.635 62.100 0.195 0.000 0.988 268 T CB 1.702 70.679 68.868 0.181 0.000 1.043 268 T HN 0.581 nan 8.240 nan 0.000 0.461 269 N N 0.809 119.690 118.700 0.302 0.000 2.430 269 N HA 0.450 5.191 4.740 0.000 0.000 0.290 269 N C -1.412 174.228 175.510 0.216 0.000 1.063 269 N CA -0.354 52.919 53.050 0.372 0.000 0.883 269 N CB 1.525 40.319 38.487 0.513 0.000 1.465 269 N HN 0.378 nan 8.380 nan 0.000 0.493 270 T N 3.063 117.702 114.554 0.142 0.000 2.758 270 T HA 0.330 4.680 4.350 0.000 0.000 0.285 270 T C -0.213 174.451 174.700 -0.059 0.000 0.981 270 T CA -0.542 61.562 62.100 0.008 0.000 0.965 270 T CB 0.535 69.362 68.868 -0.069 0.000 0.927 270 T HN 0.320 nan 8.240 nan 0.000 0.448 271 K N 2.309 122.672 120.400 -0.062 0.000 2.295 271 K HA 0.152 4.472 4.320 0.000 0.000 0.270 271 K C -0.016 176.471 176.600 -0.188 0.000 1.011 271 K CA -0.536 55.684 56.287 -0.112 0.000 0.953 271 K CB 0.288 32.754 32.500 -0.057 0.000 0.956 271 K HN 0.550 nan 8.250 nan 0.000 0.477 272 D N 1.523 121.789 120.400 -0.224 0.000 2.702 272 D HA -0.195 4.445 4.640 0.000 0.000 0.233 272 D C 0.718 176.841 176.300 -0.294 0.000 1.164 272 D CA 0.759 54.627 54.000 -0.220 0.000 0.638 272 D CB -0.460 40.253 40.800 -0.145 0.000 1.041 272 D HN 0.465 nan 8.370 nan 0.000 0.422 273 K N -1.071 119.049 120.400 -0.466 0.000 2.097 273 K HA -0.077 4.243 4.320 0.000 0.000 0.206 273 K C 0.443 176.504 176.600 -0.898 0.000 1.049 273 K CA 1.148 56.929 56.287 -0.843 0.000 0.933 273 K CB 0.232 31.889 32.500 -1.404 0.000 0.717 273 K HN 0.423 nan 8.250 nan 0.000 0.442 274 W N -0.240 120.963 121.300 -0.162 0.000 3.033 274 W HA 0.284 4.944 4.660 0.000 0.000 0.336 274 W C -0.873 175.570 176.519 -0.126 0.000 1.173 274 W CA -0.642 56.619 57.345 -0.140 0.000 1.185 274 W CB 1.188 30.551 29.460 -0.161 0.000 1.425 274 W HN -0.354 nan 8.180 nan 0.000 0.536 275 T N 2.024 116.671 114.554 0.155 0.000 2.937 275 T HA 0.226 4.576 4.350 0.000 0.000 0.297 275 T C -1.029 173.709 174.700 0.063 0.000 0.991 275 T CA -0.580 61.561 62.100 0.067 0.000 0.990 275 T CB 1.655 70.542 68.868 0.033 0.000 0.991 275 T HN 0.078 nan 8.240 nan 0.000 0.440 276 D N 2.939 123.369 120.400 0.050 0.000 2.392 276 D HA 0.293 4.933 4.640 0.000 0.000 0.228 276 D C -0.008 176.330 176.300 0.063 0.000 1.074 276 D CA -0.440 53.586 54.000 0.043 0.000 0.838 276 D CB 1.611 42.430 40.800 0.032 0.000 1.067 276 D HN 0.198 nan 8.370 nan 0.000 0.511 277 R N 1.082 121.616 120.500 0.056 0.000 2.387 277 R HA 0.400 4.740 4.340 0.000 0.000 0.314 277 R C -0.762 175.576 176.300 0.064 0.000 0.958 277 R CA -0.497 55.647 56.100 0.073 0.000 0.846 277 R CB 1.633 31.969 30.300 0.060 0.000 1.147 277 R HN 0.243 nan 8.270 nan 0.000 0.447 278 S N 1.785 117.541 115.700 0.093 0.000 2.596 278 S HA 0.344 4.814 4.470 0.000 0.000 0.318 278 S C -1.062 173.585 174.600 0.079 0.000 1.097 278 S CA -0.386 57.848 58.200 0.056 0.000 1.080 278 S CB 1.424 64.643 63.200 0.032 0.000 0.991 278 S HN 0.516 nan 8.310 nan 0.000 0.471 279 S N 3.223 118.947 115.700 0.040 0.000 2.503 279 S HA 0.715 5.185 4.470 0.000 0.000 0.301 279 S C -1.119 173.475 174.600 -0.010 0.000 1.087 279 S CA -0.498 57.731 58.200 0.048 0.000 1.042 279 S CB 1.478 64.706 63.200 0.046 0.000 1.043 279 S HN 0.797 nan 8.310 nan 0.000 0.489 280 E N 1.152 121.343 120.200 -0.015 0.000 2.340 280 E HA 0.501 4.851 4.350 0.000 0.000 0.273 280 E C -1.225 175.273 176.600 -0.171 0.000 0.891 280 E CA -0.640 55.666 56.400 -0.156 0.000 0.757 280 E CB 1.550 31.084 29.700 -0.275 0.000 1.231 280 E HN 0.577 nan 8.360 nan 0.000 0.439 281 R N 3.023 123.365 120.500 -0.263 0.000 2.387 281 R HA 0.446 4.786 4.340 0.000 0.000 0.314 281 R C -1.424 174.697 176.300 -0.299 0.000 0.958 281 R CA -0.362 55.641 56.100 -0.162 0.000 0.846 281 R CB 0.516 30.769 30.300 -0.077 0.000 1.147 281 R HN 0.482 nan 8.270 nan 0.000 0.447 282 Y N 2.390 122.687 120.300 -0.005 0.000 2.446 282 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 282 Y C -0.192 175.684 175.900 -0.039 0.000 1.055 282 Y CA -0.680 57.401 58.100 -0.031 0.000 1.101 282 Y CB 2.104 40.537 38.460 -0.045 0.000 1.221 282 Y HN 0.359 nan 8.280 nan 0.000 0.460 283 K N 3.584 124.040 120.400 0.094 0.000 2.274 283 K HA 0.588 4.908 4.320 0.000 0.000 0.262 283 K C -1.283 175.301 176.600 -0.026 0.000 0.961 283 K CA -0.383 55.922 56.287 0.030 0.000 0.833 283 K CB 1.636 34.142 32.500 0.009 0.000 1.102 283 K HN 0.512 nan 8.250 nan 0.000 0.436 284 I N 2.220 122.757 120.570 -0.055 0.000 2.339 284 I HA 0.120 4.290 4.170 0.000 0.000 0.290 284 I C -0.584 175.437 176.117 -0.161 0.000 0.994 284 I CA -0.567 60.627 61.300 -0.177 0.000 1.191 284 I CB 1.314 39.128 38.000 -0.310 0.000 1.343 284 I HN 0.562 nan 8.210 nan 0.000 0.458 285 D N 5.885 126.176 120.400 -0.181 0.000 2.441 285 D HA 0.167 4.807 4.640 0.000 0.000 0.231 285 D C 0.278 176.451 176.300 -0.211 0.000 1.073 285 D CA -0.479 53.447 54.000 -0.123 0.000 0.850 285 D CB 0.747 41.483 40.800 -0.107 0.000 1.062 285 D HN 0.362 nan 8.370 nan 0.000 0.524 286 W N 2.363 123.671 121.300 0.013 0.000 2.595 286 W HA 0.050 4.711 4.660 0.000 0.000 0.257 286 W C 1.847 178.307 176.519 -0.099 0.000 1.267 286 W CA 0.104 57.456 57.345 0.011 0.000 1.300 286 W CB 0.287 29.804 29.460 0.096 0.000 1.120 286 W HN 0.491 nan 8.180 nan 0.000 0.618 287 E N 0.197 120.454 120.200 0.095 0.000 2.075 287 E HA -0.074 4.276 4.350 0.000 0.000 0.190 287 E C 1.860 178.416 176.600 -0.073 0.000 0.969 287 E CA 0.780 57.197 56.400 0.027 0.000 0.815 287 E CB -0.114 29.607 29.700 0.036 0.000 0.776 287 E HN 0.184 nan 8.360 nan 0.000 0.457 288 K N 0.640 120.963 120.400 -0.128 0.000 2.366 288 K HA -0.010 4.310 4.320 0.000 0.000 0.198 288 K C -0.207 176.201 176.600 -0.321 0.000 1.044 288 K CA 0.270 56.458 56.287 -0.165 0.000 0.973 288 K CB 0.239 32.661 32.500 -0.130 0.000 0.767 288 K HN 0.047 nan 8.250 nan 0.000 0.475 289 E N 1.470 121.324 120.200 -0.577 0.000 2.246 289 E HA -0.203 4.147 4.350 0.000 0.000 0.211 289 E C -1.038 174.829 176.600 -1.220 0.000 1.278 289 E CA 0.641 56.238 56.400 -1.338 0.000 0.694 289 E CB -1.118 28.123 29.700 -0.765 0.000 1.166 289 E HN 0.536 nan 8.360 nan 0.000 0.370 290 E N -0.096 119.608 120.200 -0.827 0.000 2.408 290 E HA 0.672 5.022 4.350 0.000 0.000 0.275 290 E C -0.647 175.835 176.600 -0.198 0.000 0.935 290 E CA -1.058 55.194 56.400 -0.246 0.000 0.775 290 E CB 1.892 31.527 29.700 -0.109 0.000 1.277 290 E HN 0.105 nan 8.360 nan 0.000 0.455 291 M N 2.010 121.380 119.600 -0.383 0.000 2.395 291 M HA 0.462 4.942 4.480 0.000 0.000 0.307 291 M C -1.522 174.685 176.300 -0.154 0.000 1.091 291 M CA -0.181 54.838 55.300 -0.469 0.000 0.919 291 M CB 2.319 34.210 32.600 -1.181 0.000 1.662 291 M HN 0.889 nan 8.290 nan 0.000 0.440 292 T N 0.647 115.193 114.554 -0.014 0.000 2.883 292 T HA 0.723 5.073 4.350 0.000 0.000 0.301 292 T C -1.149 173.620 174.700 0.115 0.000 1.158 292 T CA -0.952 61.192 62.100 0.073 0.000 1.007 292 T CB 1.746 70.628 68.868 0.025 0.000 1.186 292 T HN 0.795 nan 8.240 nan 0.000 0.499 293 N N 0.000 118.735 118.700 0.059 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 293 N CB 0.000 38.218 38.487 -0.448 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667