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 3m4d_1_C 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 0.849 121.252 120.400 0.006 0.000 2.149 2 D HA -0.158 4.483 4.640 0.002 0.000 0.198 2 D C 2.236 178.539 176.300 0.005 0.000 0.990 2 D CA 2.140 56.143 54.000 0.005 0.000 0.839 2 D CB -0.147 40.654 40.800 0.002 0.000 0.948 2 D HN 0.709 nan 8.370 nan 0.000 0.460 3 S N 0.674 116.377 115.700 0.005 0.000 2.423 3 S HA -0.144 4.327 4.470 0.002 0.000 0.231 3 S C 1.460 176.064 174.600 0.007 0.000 1.014 3 S CA 0.872 59.075 58.200 0.005 0.000 0.965 3 S CB -0.072 63.131 63.200 0.005 0.000 0.785 3 S HN 0.064 nan 8.310 nan 0.000 0.495 4 D N 2.219 122.624 120.400 0.008 0.000 2.264 4 D HA 0.008 4.649 4.640 0.002 0.000 0.208 4 D C 1.477 177.782 176.300 0.009 0.000 0.966 4 D CA 1.176 55.182 54.000 0.009 0.000 0.864 4 D CB -0.176 40.631 40.800 0.011 0.000 0.933 4 D HN 0.773 nan 8.370 nan 0.000 0.499 5 I N -2.600 117.975 120.570 0.008 0.000 3.816 5 I HA 0.249 4.420 4.170 0.002 0.000 0.334 5 I C -0.759 175.362 176.117 0.007 0.000 1.551 5 I CA -0.486 60.819 61.300 0.008 0.000 1.153 5 I CB -0.437 37.568 38.000 0.009 0.000 1.197 5 I HN -0.294 nan 8.210 nan 0.000 0.439 6 N N 1.303 120.007 118.700 0.006 0.000 2.725 6 N HA -0.169 4.572 4.740 0.002 0.000 0.249 6 N C -0.551 174.962 175.510 0.005 0.000 1.103 6 N CA 0.879 53.932 53.050 0.006 0.000 0.707 6 N CB -1.361 37.130 38.487 0.005 0.000 1.043 6 N HN 0.583 nan 8.380 nan 0.000 0.553 7 I N 0.117 120.690 120.570 0.005 0.000 2.441 7 I HA 0.168 4.339 4.170 0.002 0.000 0.295 7 I C 0.704 176.824 176.117 0.004 0.000 0.994 7 I CA -0.992 60.311 61.300 0.005 0.000 1.144 7 I CB 1.726 39.729 38.000 0.005 0.000 1.314 7 I HN 0.023 nan 8.210 nan 0.000 0.445 8 K N 4.269 124.671 120.400 0.003 0.000 2.472 8 K HA 0.046 4.367 4.320 0.002 0.000 0.280 8 K C -0.254 176.346 176.600 0.001 0.000 1.028 8 K CA 0.014 56.302 56.287 0.002 0.000 1.045 8 K CB 0.375 32.876 32.500 0.002 0.000 0.902 8 K HN 0.595 nan 8.250 nan 0.000 0.478 9 T N 3.423 117.977 114.554 -0.000 0.000 2.891 9 T HA 0.055 4.406 4.350 0.002 0.000 0.296 9 T C 1.196 175.894 174.700 -0.004 0.000 1.025 9 T CA 1.112 63.211 62.100 -0.002 0.000 1.149 9 T CB 0.357 69.224 68.868 -0.003 0.000 1.007 9 T HN 0.903 nan 8.240 nan 0.000 0.528 10 G N 3.044 111.840 108.800 -0.007 0.000 2.205 10 G HA2 -0.348 3.613 3.960 0.002 0.000 0.261 10 G HA3 -0.348 3.613 3.960 0.002 0.000 0.261 10 G C 1.192 176.087 174.900 -0.008 0.000 0.980 10 G CA 0.603 45.697 45.100 -0.010 0.000 0.632 10 G HN 0.750 nan 8.290 nan 0.000 0.533 11 T N 0.940 115.492 114.554 -0.003 0.000 2.778 11 T HA -0.108 4.243 4.350 0.002 0.000 0.269 11 T C 2.484 177.184 174.700 0.000 0.000 1.050 11 T CA 2.816 64.916 62.100 -0.000 0.000 1.137 11 T CB -0.382 68.488 68.868 0.003 0.000 0.860 11 T HN 1.164 nan 8.240 nan 0.000 0.468 12 T N -0.985 113.568 114.554 -0.002 0.000 3.086 12 T HA 0.148 4.499 4.350 0.002 0.000 0.250 12 T C 0.137 174.828 174.700 -0.015 0.000 1.074 12 T CA -0.485 61.614 62.100 -0.001 0.000 0.988 12 T CB 0.070 68.941 68.868 0.005 0.000 0.988 12 T HN 0.083 nan 8.240 nan 0.000 0.530 13 D N 1.487 121.873 120.400 -0.024 0.000 2.339 13 D HA 0.401 5.041 4.640 0.002 0.000 0.245 13 D C 0.286 176.548 176.300 -0.062 0.000 1.115 13 D CA -0.372 53.601 54.000 -0.045 0.000 0.917 13 D CB 1.293 42.071 40.800 -0.038 0.000 1.192 13 D HN 0.326 nan 8.370 nan 0.000 0.428 14 I N -0.216 120.288 120.570 -0.109 0.000 2.677 14 I HA 0.391 4.562 4.170 0.002 0.000 0.305 14 I C 1.537 177.609 176.117 -0.075 0.000 0.988 14 I CA 0.029 61.244 61.300 -0.143 0.000 1.260 14 I CB 1.471 39.278 38.000 -0.321 0.000 1.410 14 I HN 0.650 nan 8.210 nan 0.000 0.523 15 G N 2.601 111.375 108.800 -0.043 0.000 2.316 15 G HA2 -0.222 3.739 3.960 0.002 0.000 0.203 15 G HA3 -0.222 3.739 3.960 0.002 0.000 0.203 15 G C 0.256 175.160 174.900 0.006 0.000 0.999 15 G CA -0.013 45.082 45.100 -0.008 0.000 0.649 15 G HN 0.778 nan 8.290 nan 0.000 0.489 16 S N 0.950 116.651 115.700 0.002 0.000 2.579 16 S HA 0.403 4.874 4.470 0.002 0.000 0.275 16 S C 0.868 175.479 174.600 0.017 0.000 1.345 16 S CA 0.732 58.938 58.200 0.009 0.000 1.031 16 S CB 0.806 64.010 63.200 0.006 0.000 0.892 16 S HN 0.945 nan 8.310 nan 0.000 0.529 17 N N 0.270 118.981 118.700 0.017 0.000 2.727 17 N HA -0.139 4.602 4.740 0.002 0.000 0.249 17 N C -0.880 174.646 175.510 0.027 0.000 1.048 17 N CA 1.411 54.473 53.050 0.021 0.000 0.714 17 N CB -1.673 36.825 38.487 0.020 0.000 0.959 17 N HN 0.811 nan 8.380 nan 0.000 0.544 18 T N -0.055 114.517 114.554 0.031 0.000 2.916 18 T HA 0.291 4.642 4.350 0.002 0.000 0.298 18 T C 0.027 174.752 174.700 0.042 0.000 1.031 18 T CA -0.408 61.717 62.100 0.041 0.000 0.993 18 T CB 2.163 71.061 68.868 0.050 0.000 1.045 18 T HN -0.088 nan 8.240 nan 0.000 0.454 19 T N 2.889 117.470 114.554 0.045 0.000 2.729 19 T HA 0.403 4.754 4.350 0.002 0.000 0.296 19 T C 0.266 175.003 174.700 0.062 0.000 0.928 19 T CA -0.363 61.763 62.100 0.044 0.000 1.045 19 T CB 0.272 69.162 68.868 0.036 0.000 0.902 19 T HN 0.336 nan 8.240 nan 0.000 0.500 20 V N 5.558 125.509 119.914 0.062 0.000 2.465 20 V HA 0.350 4.471 4.120 0.002 0.000 0.279 20 V C 0.251 176.393 176.094 0.080 0.000 1.045 20 V CA -0.764 61.587 62.300 0.084 0.000 0.938 20 V CB 1.119 32.984 31.823 0.070 0.000 0.986 20 V HN 0.603 nan 8.190 nan 0.000 0.467 21 K N 3.747 124.225 120.400 0.130 0.000 2.265 21 K HA 0.539 4.860 4.320 0.002 0.000 0.267 21 K C 0.093 176.757 176.600 0.107 0.000 0.994 21 K CA -0.255 56.104 56.287 0.120 0.000 0.860 21 K CB 1.768 34.350 32.500 0.135 0.000 1.099 21 K HN 0.938 nan 8.250 nan 0.000 0.448 22 T N -1.237 113.263 114.554 -0.089 0.000 2.940 22 T HA 0.890 5.240 4.350 0.002 0.000 0.288 22 T C 0.226 174.488 174.700 -0.731 0.000 1.045 22 T CA -0.967 60.860 62.100 -0.455 0.000 1.018 22 T CB 2.274 70.913 68.868 -0.381 0.000 1.151 22 T HN 0.500 nan 8.240 nan 0.000 0.529 23 G N -0.094 107.835 108.800 -1.453 0.000 2.646 23 G HA2 0.551 4.512 3.960 0.002 0.000 0.291 23 G HA3 0.551 4.512 3.960 0.002 0.000 0.291 23 G C -2.268 172.141 174.900 -0.818 0.000 1.445 23 G CA -0.703 43.700 45.100 -1.161 0.000 0.814 23 G HN 0.725 nan 8.290 nan 0.000 0.495 24 D N -0.084 120.179 120.400 -0.228 0.000 2.649 24 D HA 0.583 5.224 4.640 0.002 0.000 0.249 24 D C -1.178 175.178 176.300 0.092 0.000 1.112 24 D CA -0.278 53.723 54.000 0.002 0.000 0.850 24 D CB 2.568 43.414 40.800 0.077 0.000 1.399 24 D HN 0.082 nan 8.370 nan 0.000 0.503 25 L N 2.577 123.877 121.223 0.130 0.000 2.441 25 L HA 0.395 4.736 4.340 0.002 0.000 0.270 25 L C -0.686 176.252 176.870 0.113 0.000 0.973 25 L CA -0.853 54.085 54.840 0.164 0.000 0.842 25 L CB 1.847 44.073 42.059 0.279 0.000 1.239 25 L HN 0.121 nan 8.230 nan 0.000 0.406 26 V N 2.467 122.430 119.914 0.081 0.000 2.555 26 V HA 0.789 4.910 4.120 0.002 0.000 0.302 26 V C -0.192 175.928 176.094 0.042 0.000 1.038 26 V CA -0.397 61.920 62.300 0.029 0.000 0.887 26 V CB 2.237 34.099 31.823 0.064 0.000 0.991 26 V HN 0.802 nan 8.190 nan 0.000 0.434 27 T N 4.114 118.668 114.554 -0.000 0.000 2.921 27 T HA 0.455 4.806 4.350 0.002 0.000 0.297 27 T C -1.421 173.320 174.700 0.069 0.000 1.013 27 T CA -0.398 61.714 62.100 0.019 0.000 0.990 27 T CB 1.257 70.100 68.868 -0.041 0.000 1.023 27 T HN 0.565 nan 8.240 nan 0.000 0.447 28 Y N 2.712 123.018 120.300 0.010 0.000 2.328 28 Y HA 0.447 4.998 4.550 0.002 0.000 0.337 28 Y C -0.565 175.340 175.900 0.009 0.000 0.966 28 Y CA -0.810 57.314 58.100 0.041 0.000 1.136 28 Y CB 0.984 39.494 38.460 0.084 0.000 1.170 28 Y HN 0.506 nan 8.280 nan 0.000 0.470 29 D N 6.219 126.205 120.400 -0.691 0.000 2.443 29 D HA 0.164 4.805 4.640 0.002 0.000 0.221 29 D C 0.301 176.125 176.300 -0.795 0.000 1.097 29 D CA -0.090 53.597 54.000 -0.521 0.000 0.865 29 D CB 1.132 41.759 40.800 -0.290 0.000 1.034 29 D HN 0.733 nan 8.370 nan 0.000 0.511 30 K N 2.333 122.391 120.400 -0.571 0.000 2.026 30 K HA -0.185 4.136 4.320 0.002 0.000 0.208 30 K C 1.621 178.132 176.600 -0.148 0.000 1.048 30 K CA 1.053 57.167 56.287 -0.288 0.000 0.929 30 K CB 0.199 32.702 32.500 0.005 0.000 0.713 30 K HN 0.479 nan 8.250 nan 0.000 0.439 31 E N 0.994 121.123 120.200 -0.119 0.000 2.085 31 E HA -0.182 4.169 4.350 0.002 0.000 0.194 31 E C 1.285 177.845 176.600 -0.068 0.000 0.994 31 E CA 1.120 57.478 56.400 -0.069 0.000 0.801 31 E CB 0.145 29.812 29.700 -0.055 0.000 0.743 31 E HN 0.243 nan 8.360 nan 0.000 0.453 32 N N -0.375 118.268 118.700 -0.096 0.000 2.280 32 N HA 0.045 4.786 4.740 0.002 0.000 0.192 32 N C 0.245 175.738 175.510 -0.028 0.000 1.109 32 N CA 0.826 53.846 53.050 -0.050 0.000 0.855 32 N CB 1.092 39.562 38.487 -0.028 0.000 0.974 32 N HN 0.263 nan 8.380 nan 0.000 0.482 33 G N 1.807 110.561 108.800 -0.078 0.000 2.350 33 G HA2 -0.279 3.682 3.960 0.002 0.000 0.298 33 G HA3 -0.279 3.682 3.960 0.002 0.000 0.298 33 G C -0.246 174.710 174.900 0.093 0.000 1.037 33 G CA 0.219 45.340 45.100 0.034 0.000 1.074 33 G HN 0.232 nan 8.290 nan 0.000 0.511 34 M N 0.559 120.126 119.600 -0.055 0.000 2.204 34 M HA 0.281 4.762 4.480 0.002 0.000 0.293 34 M C -0.186 176.200 176.300 0.143 0.000 0.994 34 M CA -0.686 54.666 55.300 0.085 0.000 0.925 34 M CB 2.177 34.808 32.600 0.052 0.000 1.577 34 M HN 0.390 nan 8.290 nan 0.000 0.439 35 H N 4.636 123.836 119.070 0.218 0.000 2.640 35 H HA 0.377 4.934 4.556 0.002 0.000 0.297 35 H C -1.237 174.098 175.328 0.011 0.000 1.073 35 H CA -0.302 55.886 56.048 0.234 0.000 1.305 35 H CB 0.819 30.673 29.762 0.154 0.000 1.404 35 H HN 0.626 nan 8.280 nan 0.000 0.459 36 K N 5.072 125.253 120.400 -0.365 0.000 2.274 36 K HA 0.288 4.609 4.320 0.002 0.000 0.262 36 K C -0.489 175.864 176.600 -0.412 0.000 0.961 36 K CA -1.011 54.943 56.287 -0.555 0.000 0.833 36 K CB 2.191 34.238 32.500 -0.755 0.000 1.102 36 K HN 0.372 nan 8.250 nan 0.000 0.436 37 K N 2.926 123.157 120.400 -0.280 0.000 2.427 37 K HA 0.357 4.678 4.320 0.002 0.000 0.252 37 K C -1.603 174.988 176.600 -0.015 0.000 0.931 37 K CA -0.689 55.510 56.287 -0.147 0.000 0.793 37 K CB 2.113 34.505 32.500 -0.179 0.000 1.211 37 K HN 0.405 nan 8.250 nan 0.000 0.426 38 V N 5.277 125.204 119.914 0.022 0.000 2.448 38 V HA 0.449 4.570 4.120 0.002 0.000 0.295 38 V C -0.871 175.281 176.094 0.095 0.000 1.025 38 V CA -0.865 61.446 62.300 0.018 0.000 0.859 38 V CB 1.183 32.918 31.823 -0.146 0.000 0.988 38 V HN 0.666 nan 8.190 nan 0.000 0.431 39 F N 8.089 128.018 119.950 -0.036 0.000 2.427 39 F HA 0.712 5.240 4.527 0.002 0.000 0.348 39 F C -0.551 175.220 175.800 -0.048 0.000 1.125 39 F CA -0.892 57.060 58.000 -0.080 0.000 0.989 39 F CB 0.838 39.781 39.000 -0.094 0.000 1.165 39 F HN 0.578 nan 8.300 nan 0.000 0.442 40 Y N 1.926 121.796 120.300 -0.715 0.000 2.567 40 Y HA 0.858 5.409 4.550 0.002 0.000 0.333 40 Y C -1.110 174.378 175.900 -0.686 0.000 1.106 40 Y CA -1.534 56.215 58.100 -0.584 0.000 1.157 40 Y CB 1.658 39.839 38.460 -0.465 0.000 1.277 40 Y HN 0.394 nan 8.280 nan 0.000 0.490 41 S N 2.120 117.660 115.700 -0.267 0.000 2.720 41 S HA 0.428 4.899 4.470 0.002 0.000 0.278 41 S C -1.585 172.947 174.600 -0.113 0.000 1.172 41 S CA -0.653 57.443 58.200 -0.174 0.000 1.019 41 S CB 0.233 63.371 63.200 -0.103 0.000 1.049 41 S HN 0.541 nan 8.310 nan 0.000 0.483 42 F N 2.696 122.685 119.950 0.065 0.000 2.411 42 F HA 0.524 5.052 4.527 0.002 0.000 0.350 42 F C 0.345 176.197 175.800 0.088 0.000 1.114 42 F CA -0.507 57.540 58.000 0.079 0.000 1.135 42 F CB 0.660 39.700 39.000 0.065 0.000 1.120 42 F HN 0.393 nan 8.300 nan 0.000 0.495 43 I N 3.336 124.067 120.570 0.269 0.000 2.495 43 I HA 0.154 4.325 4.170 0.002 0.000 0.277 43 I C -0.818 175.430 176.117 0.218 0.000 1.045 43 I CA -0.465 60.949 61.300 0.189 0.000 1.135 43 I CB 1.215 39.281 38.000 0.110 0.000 1.241 43 I HN 0.395 nan 8.210 nan 0.000 0.469 44 D N 5.438 125.960 120.400 0.204 0.000 2.557 44 D HA 0.065 4.706 4.640 0.002 0.000 0.236 44 D C -0.395 175.985 176.300 0.132 0.000 1.154 44 D CA -0.220 53.891 54.000 0.186 0.000 0.985 44 D CB 0.407 41.311 40.800 0.174 0.000 1.010 44 D HN 0.300 nan 8.370 nan 0.000 0.516 45 D N 2.235 122.715 120.400 0.134 0.000 2.336 45 D HA 0.037 4.678 4.640 0.002 0.000 0.249 45 D C 0.911 177.281 176.300 0.117 0.000 1.213 45 D CA -0.306 53.758 54.000 0.106 0.000 0.870 45 D CB 0.985 41.834 40.800 0.082 0.000 1.076 45 D HN 0.023 nan 8.370 nan 0.000 0.483 46 K N 2.829 123.278 120.400 0.081 0.000 2.442 46 K HA -0.037 4.284 4.320 0.002 0.000 0.198 46 K C 0.617 177.255 176.600 0.064 0.000 1.044 46 K CA 0.382 56.708 56.287 0.065 0.000 0.948 46 K CB 0.067 32.594 32.500 0.045 0.000 0.762 46 K HN 0.430 nan 8.250 nan 0.000 0.472 47 N N 0.397 119.145 118.700 0.079 0.000 2.280 47 N HA -0.055 4.686 4.740 0.002 0.000 0.192 47 N C -0.205 175.381 175.510 0.128 0.000 1.109 47 N CA 0.146 53.242 53.050 0.076 0.000 0.855 47 N CB 0.148 38.670 38.487 0.059 0.000 0.974 47 N HN 0.234 nan 8.380 nan 0.000 0.482 48 H N 1.021 120.100 119.070 0.016 0.000 2.499 48 H HA 0.231 4.788 4.556 0.002 0.000 0.340 48 H C 1.185 176.517 175.328 0.006 0.000 1.148 48 H CA -0.713 55.343 56.048 0.013 0.000 1.215 48 H CB 0.909 30.685 29.762 0.022 0.000 1.529 48 H HN -0.025 nan 8.280 nan 0.000 0.510 49 N N 2.648 121.127 118.700 -0.368 0.000 2.550 49 N HA -0.041 4.700 4.740 0.002 0.000 0.186 49 N C -0.531 174.837 175.510 -0.237 0.000 1.110 49 N CA 0.606 53.503 53.050 -0.254 0.000 0.912 49 N CB 0.372 38.721 38.487 -0.229 0.000 0.968 49 N HN 0.443 nan 8.380 nan 0.000 0.448 50 K N -0.533 119.691 120.400 -0.294 0.000 2.533 50 K HA 0.344 4.665 4.320 0.002 0.000 0.272 50 K C -0.818 175.788 176.600 0.010 0.000 0.985 50 K CA -0.796 55.402 56.287 -0.147 0.000 0.876 50 K CB 2.291 34.685 32.500 -0.175 0.000 1.452 50 K HN -0.150 nan 8.250 nan 0.000 0.439 51 K N 1.167 121.553 120.400 -0.023 0.000 2.202 51 K HA 0.319 4.639 4.320 0.002 0.000 0.264 51 K C -0.758 175.951 176.600 0.182 0.000 1.010 51 K CA -0.522 55.828 56.287 0.105 0.000 0.940 51 K CB 0.497 33.027 32.500 0.051 0.000 0.983 51 K HN 0.185 nan 8.250 nan 0.000 0.475 52 L N 3.533 124.975 121.223 0.365 0.000 2.422 52 L HA 0.521 4.862 4.340 0.002 0.000 0.264 52 L C -1.821 175.274 176.870 0.375 0.000 0.984 52 L CA -0.928 54.120 54.840 0.347 0.000 0.819 52 L CB 1.811 44.005 42.059 0.226 0.000 1.330 52 L HN 0.540 nan 8.230 nan 0.000 0.410 53 L N 4.655 126.033 121.223 0.258 0.000 2.438 53 L HA 0.623 4.964 4.340 0.002 0.000 0.270 53 L C -1.346 175.486 176.870 -0.064 0.000 0.972 53 L CA -0.327 54.449 54.840 -0.107 0.000 0.831 53 L CB 2.034 43.821 42.059 -0.454 0.000 1.273 53 L HN 0.303 nan 8.230 nan 0.000 0.405 54 V N 6.526 126.380 119.914 -0.100 0.000 2.370 54 V HA 0.483 4.604 4.120 0.002 0.000 0.283 54 V C 0.068 176.138 176.094 -0.041 0.000 1.023 54 V CA -0.315 61.976 62.300 -0.014 0.000 0.857 54 V CB 1.336 33.176 31.823 0.029 0.000 0.985 54 V HN 0.590 nan 8.190 nan 0.000 0.443 55 I N 5.750 126.326 120.570 0.010 0.000 2.355 55 I HA 0.493 4.664 4.170 0.002 0.000 0.288 55 I C 0.207 176.374 176.117 0.084 0.000 0.999 55 I CA -0.450 60.854 61.300 0.006 0.000 1.163 55 I CB 1.214 39.200 38.000 -0.024 0.000 1.316 55 I HN 0.456 nan 8.210 nan 0.000 0.454 56 R N 4.119 124.682 120.500 0.106 0.000 2.255 56 R HA 0.381 4.722 4.340 0.002 0.000 0.326 56 R C -0.379 175.965 176.300 0.072 0.000 0.986 56 R CA -0.552 55.614 56.100 0.109 0.000 0.847 56 R CB 1.647 32.044 30.300 0.162 0.000 1.111 56 R HN 0.587 nan 8.270 nan 0.000 0.452 57 T N 0.727 115.302 114.554 0.036 0.000 2.733 57 T HA 0.399 4.750 4.350 0.002 0.000 0.294 57 T C 0.138 174.797 174.700 -0.069 0.000 0.956 57 T CA -0.736 61.402 62.100 0.062 0.000 0.987 57 T CB 1.470 70.422 68.868 0.142 0.000 0.920 57 T HN 0.421 nan 8.240 nan 0.000 0.470 58 K N 1.909 122.300 120.400 -0.016 0.000 2.041 58 K HA 0.843 5.164 4.320 0.002 0.000 0.277 58 K C 0.831 177.406 176.600 -0.042 0.000 0.965 58 K CA -0.724 55.484 56.287 -0.131 0.000 1.138 58 K CB 0.242 32.660 32.500 -0.136 0.000 3.194 58 K HN 0.878 nan 8.250 nan 0.000 1.085 59 G N 0.190 108.935 108.800 -0.091 0.000 2.568 59 G HA2 -0.182 3.779 3.960 0.002 0.000 0.222 59 G HA3 -0.182 3.779 3.960 0.002 0.000 0.222 59 G C -0.731 174.171 174.900 0.004 0.000 1.321 59 G CA -0.098 44.977 45.100 -0.043 0.000 0.893 59 G HN 0.633 nan 8.290 nan 0.000 0.569 60 T N -0.673 113.949 114.554 0.114 0.000 3.193 60 T HA 0.566 4.917 4.350 0.002 0.000 0.332 60 T C -0.779 174.009 174.700 0.147 0.000 1.208 60 T CA -0.274 61.845 62.100 0.031 0.000 1.080 60 T CB 0.801 69.675 68.868 0.009 0.000 1.180 60 T HN 0.949 nan 8.240 nan 0.000 0.469 61 I N 4.260 124.899 120.570 0.114 0.000 2.312 61 I HA 0.550 4.721 4.170 0.002 0.000 0.290 61 I C 1.043 177.294 176.117 0.223 0.000 1.008 61 I CA -0.926 60.526 61.300 0.254 0.000 1.226 61 I CB 1.367 39.615 38.000 0.415 0.000 1.371 61 I HN 0.831 nan 8.210 nan 0.000 0.468 62 A N 4.616 127.580 122.820 0.239 0.000 2.483 62 A HA 0.367 4.688 4.320 0.002 0.000 0.238 62 A C 1.365 179.151 177.584 0.337 0.000 1.070 62 A CA 0.409 52.577 52.037 0.217 0.000 0.770 62 A CB 0.285 19.393 19.000 0.180 0.000 1.008 62 A HN 0.958 nan 8.150 nan 0.000 0.497 63 G N -0.716 108.277 108.800 0.323 0.000 2.395 63 G HA2 0.123 4.084 3.960 0.002 0.000 0.214 63 G HA3 0.123 4.084 3.960 0.002 0.000 0.214 63 G C 0.515 175.575 174.900 0.267 0.000 1.177 63 G CA 0.674 46.031 45.100 0.428 0.000 0.794 63 G HN 0.973 nan 8.290 nan 0.000 0.532 64 Q N -1.540 118.380 119.800 0.200 0.000 2.478 64 Q HA -0.231 4.110 4.340 0.002 0.000 0.286 64 Q C -0.659 175.422 176.000 0.135 0.000 1.299 64 Q CA 0.088 55.970 55.803 0.131 0.000 0.826 64 Q CB -2.104 26.677 28.738 0.071 0.000 1.199 64 Q HN 0.649 nan 8.270 nan 0.000 0.451 65 Y N 1.276 121.594 120.300 0.030 0.000 2.650 65 Y HA 0.232 4.783 4.550 0.001 0.000 0.342 65 Y C 0.198 176.065 175.900 -0.056 0.000 1.110 65 Y CA 0.529 58.617 58.100 -0.019 0.000 1.438 65 Y CB 0.368 38.791 38.460 -0.062 0.000 1.181 65 Y HN 0.088 nan 8.280 nan 0.000 0.526 66 R N 3.620 124.018 120.500 -0.170 0.000 2.643 66 R HA 0.450 4.791 4.340 0.002 0.000 0.269 66 R C -1.623 174.563 176.300 -0.190 0.000 1.037 66 R CA -1.229 54.791 56.100 -0.134 0.000 0.894 66 R CB 1.664 31.939 30.300 -0.043 0.000 1.238 66 R HN 0.364 nan 8.270 nan 0.000 0.459 67 V N 3.822 123.642 119.914 -0.156 0.000 2.479 67 V HA 0.009 4.130 4.120 0.002 0.000 0.281 67 V C 0.276 176.366 176.094 -0.007 0.000 1.031 67 V CA 0.347 62.569 62.300 -0.130 0.000 1.038 67 V CB -0.029 31.775 31.823 -0.032 0.000 0.981 67 V HN 0.862 nan 8.190 nan 0.000 0.478 68 Y N 2.801 123.033 120.300 -0.114 0.000 2.535 68 Y HA 0.413 4.964 4.550 0.002 0.000 0.266 68 Y C 0.931 176.823 175.900 -0.014 0.000 1.088 68 Y CA -0.140 57.904 58.100 -0.094 0.000 1.285 68 Y CB -0.012 38.335 38.460 -0.189 0.000 1.166 68 Y HN 0.544 nan 8.280 nan 0.000 0.525 69 S N 0.318 115.435 115.700 -0.972 0.000 2.542 69 S HA 0.579 5.050 4.470 0.002 0.000 0.293 69 S C -0.808 173.627 174.600 -0.275 0.000 1.089 69 S CA -0.662 57.161 58.200 -0.629 0.000 0.961 69 S CB 2.519 65.207 63.200 -0.854 0.000 1.062 69 S HN 0.383 nan 8.310 nan 0.000 0.483 70 E N 0.960 121.087 120.200 -0.122 0.000 2.908 70 E HA 0.140 4.491 4.350 0.002 0.000 0.291 70 E C -1.082 175.518 176.600 0.001 0.000 1.154 70 E CA -0.288 56.097 56.400 -0.025 0.000 0.784 70 E CB 0.484 30.183 29.700 -0.000 0.000 1.500 70 E HN 0.633 nan 8.360 nan 0.000 0.382 71 E N 2.437 122.647 120.200 0.016 0.000 1.852 71 E HA 0.277 4.628 4.350 0.002 0.000 0.276 71 E C 0.657 177.286 176.600 0.049 0.000 1.163 71 E CA 0.494 56.913 56.400 0.031 0.000 1.117 71 E CB 0.385 30.107 29.700 0.038 0.000 1.124 71 E HN 0.810 nan 8.360 nan 0.000 0.458 72 G N 1.651 110.475 108.800 0.040 0.000 2.545 72 G HA2 -0.176 3.785 3.960 0.002 0.000 0.216 72 G HA3 -0.176 3.785 3.960 0.002 0.000 0.216 72 G C 0.458 175.391 174.900 0.055 0.000 1.314 72 G CA -0.129 44.998 45.100 0.044 0.000 0.906 72 G HN 0.510 nan 8.290 nan 0.000 0.563 73 A N -0.761 122.094 122.820 0.058 0.000 2.288 73 A HA 0.440 4.761 4.320 0.002 0.000 0.216 73 A C 1.492 179.159 177.584 0.138 0.000 1.199 73 A CA 1.283 53.361 52.037 0.069 0.000 0.891 73 A CB 0.043 19.058 19.000 0.026 0.000 0.923 73 A HN 0.612 nan 8.150 nan 0.000 0.500 74 N N -0.866 117.927 118.700 0.155 0.000 2.205 74 N HA 0.139 4.880 4.740 0.002 0.000 0.201 74 N C -0.244 175.489 175.510 0.371 0.000 1.128 74 N CA 0.058 53.261 53.050 0.254 0.000 0.867 74 N CB 0.475 39.044 38.487 0.137 0.000 0.996 74 N HN 0.260 nan 8.380 nan 0.000 0.503 75 K N 0.713 121.274 120.400 0.268 0.000 2.535 75 K HA 0.402 4.723 4.320 0.002 0.000 0.251 75 K C -1.796 174.908 176.600 0.173 0.000 0.942 75 K CA -0.471 55.968 56.287 0.254 0.000 0.798 75 K CB 2.071 34.688 32.500 0.195 0.000 1.267 75 K HN -0.143 nan 8.250 nan 0.000 0.434 76 S N 1.557 117.373 115.700 0.193 0.000 2.570 76 S HA 0.784 5.255 4.470 0.002 0.000 0.270 76 S C -1.404 173.384 174.600 0.313 0.000 1.149 76 S CA -0.485 57.833 58.200 0.197 0.000 0.837 76 S CB 1.618 64.974 63.200 0.261 0.000 1.124 76 S HN 0.760 nan 8.310 nan 0.000 0.465 77 G N 1.237 110.101 108.800 0.106 0.000 2.495 77 G HA2 0.664 4.625 3.960 0.002 0.000 0.318 77 G HA3 0.664 4.625 3.960 0.002 0.000 0.318 77 G C -1.771 173.209 174.900 0.133 0.000 1.257 77 G CA -0.569 44.649 45.100 0.197 0.000 0.962 77 G HN 0.798 nan 8.290 nan 0.000 0.483 78 L N 2.060 123.362 121.223 0.132 0.000 2.356 78 L HA 0.846 5.187 4.340 0.002 0.000 0.277 78 L C 0.185 177.143 176.870 0.148 0.000 0.996 78 L CA -0.683 54.029 54.840 -0.213 0.000 0.822 78 L CB 1.671 43.141 42.059 -0.982 0.000 1.256 78 L HN 0.696 nan 8.230 nan 0.000 0.413 79 A N 6.143 128.972 122.820 0.015 0.000 2.274 79 A HA 0.753 5.074 4.320 0.002 0.000 0.309 79 A C -1.102 176.486 177.584 0.007 0.000 1.226 79 A CA -0.486 51.521 52.037 -0.050 0.000 0.853 79 A CB 0.282 18.993 19.000 -0.482 0.000 1.146 79 A HN 0.830 nan 8.150 nan 0.000 0.518 80 W N 2.278 123.527 121.300 -0.086 0.000 3.107 80 W HA 0.588 5.250 4.660 0.002 0.000 0.331 80 W C -3.335 173.190 176.519 0.010 0.000 1.204 80 W CA -2.839 54.467 57.345 -0.065 0.000 1.184 80 W CB 1.223 30.600 29.460 -0.140 0.000 1.421 80 W HN 0.423 nan 8.180 nan 0.000 0.544 81 P HA 0.052 nan 4.420 nan 0.000 0.279 81 P C 0.784 178.024 177.300 -0.101 0.000 1.318 81 P CA 0.161 63.174 63.100 -0.144 0.000 0.819 81 P CB 1.174 32.731 31.700 -0.239 0.000 0.927 82 S N 2.958 118.371 115.700 -0.479 0.000 2.501 82 S HA 0.394 4.865 4.470 0.002 0.000 0.220 82 S C 0.741 175.349 174.600 0.013 0.000 0.997 82 S CA 0.021 58.023 58.200 -0.329 0.000 0.919 82 S CB 0.024 62.857 63.200 -0.612 0.000 0.778 82 S HN 0.612 nan 8.310 nan 0.000 0.523 83 A N 0.326 123.056 122.820 -0.150 0.000 2.577 83 A HA 0.686 5.007 4.320 0.002 0.000 0.297 83 A C -1.670 175.756 177.584 -0.263 0.000 1.060 83 A CA -0.740 51.257 52.037 -0.068 0.000 0.697 83 A CB 0.677 19.676 19.000 -0.001 0.000 1.281 83 A HN 0.243 nan 8.150 nan 0.000 0.402 84 F N 1.294 121.296 119.950 0.086 0.000 2.482 84 F HA 0.670 5.198 4.527 0.002 0.000 0.331 84 F C 0.474 176.323 175.800 0.081 0.000 1.115 84 F CA -0.158 57.886 58.000 0.073 0.000 0.955 84 F CB 2.499 41.501 39.000 0.004 0.000 1.136 84 F HN 0.497 nan 8.300 nan 0.000 0.452 85 K N 2.002 122.569 120.400 0.279 0.000 2.477 85 K HA 0.837 5.158 4.320 0.002 0.000 0.255 85 K C -1.725 174.979 176.600 0.172 0.000 0.952 85 K CA -1.056 55.356 56.287 0.209 0.000 0.826 85 K CB 3.241 35.820 32.500 0.132 0.000 1.331 85 K HN 0.320 nan 8.250 nan 0.000 0.437 86 V N 2.531 122.563 119.914 0.197 0.000 2.623 86 V HA 0.323 4.444 4.120 0.002 0.000 0.304 86 V C -1.236 175.001 176.094 0.239 0.000 1.054 86 V CA -0.760 61.609 62.300 0.116 0.000 0.882 86 V CB 1.844 33.755 31.823 0.147 0.000 1.002 86 V HN 0.748 nan 8.190 nan 0.000 0.424 87 Q N 4.743 124.664 119.800 0.201 0.000 2.389 87 Q HA 0.811 5.152 4.340 0.002 0.000 0.277 87 Q C -1.899 174.216 176.000 0.193 0.000 1.082 87 Q CA -0.943 54.963 55.803 0.171 0.000 0.810 87 Q CB 3.142 31.939 28.738 0.099 0.000 1.374 87 Q HN 0.495 nan 8.270 nan 0.000 0.422 88 L N 1.377 122.698 121.223 0.162 0.000 2.386 88 L HA 0.538 4.878 4.340 0.002 0.000 0.271 88 L C -0.767 176.167 176.870 0.108 0.000 0.993 88 L CA -0.305 54.630 54.840 0.159 0.000 0.819 88 L CB 2.145 44.313 42.059 0.182 0.000 1.294 88 L HN 0.584 nan 8.230 nan 0.000 0.414 89 Q N 2.616 122.480 119.800 0.108 0.000 2.271 89 Q HA 0.611 4.952 4.340 0.002 0.000 0.268 89 Q C -1.822 174.232 176.000 0.089 0.000 1.021 89 Q CA -0.559 55.293 55.803 0.083 0.000 0.802 89 Q CB 2.016 30.794 28.738 0.068 0.000 1.282 89 Q HN 0.595 nan 8.270 nan 0.000 0.431 90 L N 5.290 126.563 121.223 0.083 0.000 2.292 90 L HA 0.509 4.850 4.340 0.002 0.000 0.284 90 L C -2.103 174.809 176.870 0.070 0.000 1.065 90 L CA -1.983 52.910 54.840 0.088 0.000 0.806 90 L CB 1.063 43.180 42.059 0.097 0.000 1.175 90 L HN 0.502 nan 8.230 nan 0.000 0.431 91 P HA -0.066 nan 4.420 nan 0.000 0.266 91 P C 0.055 177.384 177.300 0.048 0.000 1.193 91 P CA 0.066 63.198 63.100 0.054 0.000 0.770 91 P CB 0.592 32.325 31.700 0.054 0.000 0.836 92 D N 1.454 121.877 120.400 0.037 0.000 2.311 92 D HA -0.186 4.455 4.640 0.002 0.000 0.212 92 D C 1.298 177.615 176.300 0.029 0.000 0.972 92 D CA 1.099 55.117 54.000 0.030 0.000 0.887 92 D CB -0.323 40.490 40.800 0.022 0.000 0.915 92 D HN 0.212 nan 8.370 nan 0.000 0.497 93 N N 0.302 119.022 118.700 0.032 0.000 2.336 93 N HA -0.062 4.679 4.740 0.002 0.000 0.189 93 N C -0.411 175.120 175.510 0.035 0.000 1.113 93 N CA 0.172 53.240 53.050 0.029 0.000 0.858 93 N CB 0.198 38.702 38.487 0.028 0.000 0.970 93 N HN 0.164 nan 8.380 nan 0.000 0.471 94 E N 0.592 120.821 120.200 0.047 0.000 2.392 94 E HA -0.007 4.344 4.350 0.002 0.000 0.264 94 E C 1.417 178.042 176.600 0.041 0.000 1.024 94 E CA -0.069 56.367 56.400 0.060 0.000 0.903 94 E CB 1.722 31.475 29.700 0.088 0.000 0.963 94 E HN 0.042 nan 8.360 nan 0.000 0.432 95 V N -0.292 119.639 119.914 0.029 0.000 3.235 95 V HA 0.205 4.326 4.120 0.002 0.000 0.259 95 V C 0.970 177.052 176.094 -0.021 0.000 1.133 95 V CA 0.494 62.790 62.300 -0.006 0.000 1.128 95 V CB -0.437 31.366 31.823 -0.033 0.000 0.757 95 V HN 0.521 nan 8.190 nan 0.000 0.469 96 A N 0.672 123.499 122.820 0.010 0.000 2.425 96 A HA 0.545 4.866 4.320 0.002 0.000 0.242 96 A C 0.080 177.696 177.584 0.053 0.000 1.077 96 A CA 0.014 52.061 52.037 0.016 0.000 0.781 96 A CB 0.157 19.266 19.000 0.181 0.000 1.020 96 A HN 0.708 nan 8.150 nan 0.000 0.494 97 Q N 0.170 120.000 119.800 0.050 0.000 2.397 97 Q HA 0.500 4.841 4.340 0.002 0.000 0.275 97 Q C -1.170 174.887 176.000 0.094 0.000 1.090 97 Q CA -0.616 55.225 55.803 0.062 0.000 0.809 97 Q CB 2.412 31.168 28.738 0.030 0.000 1.362 97 Q HN 0.718 nan 8.270 nan 0.000 0.431 98 I N 1.164 121.797 120.570 0.105 0.000 2.471 98 I HA -0.024 4.147 4.170 0.002 0.000 0.286 98 I C 0.881 177.064 176.117 0.110 0.000 1.079 98 I CA 0.522 61.904 61.300 0.136 0.000 1.398 98 I CB 1.113 39.211 38.000 0.162 0.000 1.403 98 I HN 0.704 nan 8.210 nan 0.000 0.530 99 S N 3.564 119.310 115.700 0.076 0.000 2.599 99 S HA 0.116 4.587 4.470 0.002 0.000 0.236 99 S C 0.155 174.667 174.600 -0.147 0.000 1.077 99 S CA 0.196 58.398 58.200 0.005 0.000 0.906 99 S CB 0.280 63.498 63.200 0.030 0.000 0.804 99 S HN 0.776 nan 8.310 nan 0.000 0.497 100 D N -1.269 119.003 120.400 -0.214 0.000 2.643 100 D HA 0.501 5.142 4.640 0.002 0.000 0.283 100 D C -1.874 174.179 176.300 -0.411 0.000 1.242 100 D CA -0.371 53.290 54.000 -0.564 0.000 0.863 100 D CB 1.795 42.452 40.800 -0.239 0.000 1.382 100 D HN 0.324 nan 8.370 nan 0.000 0.444 101 Y N -1.284 119.143 120.300 0.212 0.000 2.620 101 Y HA 0.633 5.184 4.550 0.002 0.000 0.331 101 Y C -1.762 174.419 175.900 0.467 0.000 1.173 101 Y CA -1.254 57.056 58.100 0.351 0.000 1.076 101 Y CB 1.267 39.849 38.460 0.203 0.000 1.336 101 Y HN 0.345 nan 8.280 nan 0.000 0.459 102 Y N 2.706 123.393 120.300 0.645 0.000 2.480 102 Y HA 0.571 5.122 4.550 0.002 0.000 0.329 102 Y C -3.011 173.123 175.900 0.390 0.000 1.127 102 Y CA -2.145 56.227 58.100 0.452 0.000 1.037 102 Y CB 2.802 41.407 38.460 0.242 0.000 1.320 102 Y HN 0.502 nan 8.280 nan 0.000 0.446 103 P HA 0.375 nan 4.420 nan 0.000 0.275 103 P C -1.047 176.241 177.300 -0.020 0.000 1.266 103 P CA -0.083 62.626 63.100 -0.652 0.000 0.793 103 P CB 1.650 33.106 31.700 -0.407 0.000 1.074 104 R N -0.430 119.974 120.500 -0.160 0.000 3.084 104 R HA 0.443 4.784 4.340 0.002 0.000 0.234 104 R C -0.089 176.200 176.300 -0.019 0.000 1.433 104 R CA -0.999 55.103 56.100 0.003 0.000 1.053 104 R CB 0.394 30.746 30.300 0.086 0.000 1.449 104 R HN 0.407 nan 8.270 nan 0.000 0.505 105 N N 1.088 119.781 118.700 -0.011 0.000 2.472 105 N HA 0.128 4.869 4.740 0.002 0.000 0.277 105 N C -0.710 174.810 175.510 0.017 0.000 1.081 105 N CA -0.072 52.976 53.050 -0.003 0.000 0.973 105 N CB 1.536 40.013 38.487 -0.017 0.000 1.105 105 N HN 0.506 nan 8.380 nan 0.000 0.470 106 S N 1.093 116.809 115.700 0.026 0.000 2.565 106 S HA 0.544 5.015 4.470 0.002 0.000 0.290 106 S C 0.284 174.910 174.600 0.042 0.000 1.150 106 S CA -0.911 57.313 58.200 0.039 0.000 1.058 106 S CB 0.977 64.205 63.200 0.047 0.000 1.032 106 S HN 0.392 nan 8.310 nan 0.000 0.510 107 I N 2.926 123.522 120.570 0.045 0.000 2.452 107 I HA 0.133 4.304 4.170 0.002 0.000 0.287 107 I C 0.102 176.254 176.117 0.058 0.000 1.079 107 I CA -0.247 61.079 61.300 0.044 0.000 1.387 107 I CB 0.220 38.242 38.000 0.036 0.000 1.404 107 I HN 0.616 nan 8.210 nan 0.000 0.522 108 D N 4.730 125.174 120.400 0.073 0.000 2.358 108 D HA 0.326 4.967 4.640 0.002 0.000 0.244 108 D C 0.343 176.701 176.300 0.096 0.000 1.163 108 D CA 0.175 54.243 54.000 0.114 0.000 0.945 108 D CB 1.388 42.297 40.800 0.181 0.000 1.152 108 D HN 0.590 nan 8.370 nan 0.000 0.451 109 T N -2.568 112.063 114.554 0.127 0.000 2.865 109 T HA 0.725 5.076 4.350 0.002 0.000 0.294 109 T C -0.740 173.999 174.700 0.066 0.000 1.119 109 T CA -0.964 61.176 62.100 0.067 0.000 1.007 109 T CB 2.811 71.716 68.868 0.062 0.000 1.225 109 T HN 0.447 nan 8.240 nan 0.000 0.515 110 K N 0.174 120.564 120.400 -0.016 0.000 2.555 110 K HA 0.535 4.856 4.320 0.002 0.000 0.279 110 K C -1.498 175.112 176.600 0.016 0.000 0.986 110 K CA -0.672 55.588 56.287 -0.045 0.000 0.880 110 K CB 2.150 34.454 32.500 -0.326 0.000 1.474 110 K HN 0.881 nan 8.250 nan 0.000 0.433 111 E N 0.782 121.011 120.200 0.048 0.000 2.191 111 E HA 0.344 4.695 4.350 0.002 0.000 0.274 111 E C -1.582 175.087 176.600 0.115 0.000 0.948 111 E CA -0.786 55.658 56.400 0.073 0.000 0.802 111 E CB 1.247 30.979 29.700 0.053 0.000 1.137 111 E HN 0.515 nan 8.360 nan 0.000 0.397 112 Y N 3.006 123.303 120.300 -0.006 0.000 2.409 112 Y HA 0.411 4.962 4.550 0.002 0.000 0.343 112 Y C -0.996 174.918 175.900 0.023 0.000 0.973 112 Y CA -0.562 57.543 58.100 0.007 0.000 1.064 112 Y CB 1.538 40.000 38.460 0.003 0.000 1.207 112 Y HN 0.533 nan 8.280 nan 0.000 0.452 113 N N 3.048 121.552 118.700 -0.326 0.000 2.295 113 N HA 0.482 5.223 4.740 0.002 0.000 0.293 113 N C -1.735 173.616 175.510 -0.265 0.000 1.040 113 N CA -0.783 52.160 53.050 -0.180 0.000 0.840 113 N CB 1.986 40.388 38.487 -0.142 0.000 1.468 113 N HN 0.354 nan 8.380 nan 0.000 0.478 114 S N 0.809 116.450 115.700 -0.098 0.000 2.561 114 S HA 0.509 4.980 4.470 0.002 0.000 0.303 114 S C -0.768 173.752 174.600 -0.133 0.000 1.110 114 S CA -0.521 57.599 58.200 -0.132 0.000 1.034 114 S CB 1.846 65.091 63.200 0.076 0.000 1.010 114 S HN 0.383 nan 8.310 nan 0.000 0.482 115 T N 3.212 117.643 114.554 -0.206 0.000 2.848 115 T HA 0.545 4.896 4.350 0.002 0.000 0.285 115 T C -1.293 173.335 174.700 -0.120 0.000 0.995 115 T CA -0.452 61.570 62.100 -0.130 0.000 0.970 115 T CB 1.210 70.006 68.868 -0.119 0.000 0.976 115 T HN 0.378 nan 8.240 nan 0.000 0.441 116 L N 3.664 124.856 121.223 -0.051 0.000 2.325 116 L HA 0.747 5.088 4.340 0.002 0.000 0.281 116 L C -0.694 176.198 176.870 0.036 0.000 1.004 116 L CA 0.093 54.932 54.840 -0.001 0.000 0.823 116 L CB 1.486 43.569 42.059 0.041 0.000 1.236 116 L HN 0.650 nan 8.230 nan 0.000 0.415 117 T N 4.900 119.469 114.554 0.024 0.000 2.861 117 T HA 0.686 5.037 4.350 0.002 0.000 0.287 117 T C -1.383 173.334 174.700 0.028 0.000 1.003 117 T CA -0.230 61.844 62.100 -0.043 0.000 0.977 117 T CB 1.210 70.014 68.868 -0.108 0.000 0.996 117 T HN 0.444 nan 8.240 nan 0.000 0.448 118 Y N -0.586 119.613 120.300 -0.168 0.000 2.524 118 Y HA 0.904 5.454 4.550 0.002 0.000 0.347 118 Y C -0.191 175.458 175.900 -0.418 0.000 1.005 118 Y CA -1.568 56.375 58.100 -0.262 0.000 1.025 118 Y CB 1.402 39.713 38.460 -0.249 0.000 1.275 118 Y HN 0.914 nan 8.280 nan 0.000 0.460 119 G N 1.405 109.926 108.800 -0.465 0.000 2.692 119 G HA2 0.700 4.661 3.960 0.002 0.000 0.291 119 G HA3 0.700 4.661 3.960 0.002 0.000 0.291 119 G C -2.363 172.146 174.900 -0.650 0.000 1.423 119 G CA -1.010 43.737 45.100 -0.588 0.000 0.843 119 G HN 0.420 nan 8.290 nan 0.000 0.486 120 F N 0.706 120.671 119.950 0.026 0.000 2.588 120 F HA 0.659 5.187 4.527 0.001 0.000 0.314 120 F C 0.055 175.861 175.800 0.011 0.000 1.069 120 F CA -1.255 56.762 58.000 0.028 0.000 0.931 120 F CB 2.731 41.754 39.000 0.038 0.000 1.260 120 F HN 0.587 nan 8.300 nan 0.000 0.465 121 N N -0.071 118.749 118.700 0.200 0.000 2.504 121 N HA 0.627 5.368 4.740 0.002 0.000 0.268 121 N C -1.222 174.337 175.510 0.080 0.000 1.184 121 N CA -0.674 52.440 53.050 0.105 0.000 0.875 121 N CB 2.036 40.558 38.487 0.059 0.000 1.630 121 N HN 0.801 nan 8.380 nan 0.000 0.486 122 G N -0.268 108.565 108.800 0.055 0.000 2.597 122 G HA2 0.594 4.555 3.960 0.002 0.000 0.317 122 G HA3 0.594 4.555 3.960 0.002 0.000 0.317 122 G C -1.221 173.695 174.900 0.027 0.000 1.230 122 G CA -0.640 44.483 45.100 0.037 0.000 0.996 122 G HN 0.741 nan 8.290 nan 0.000 0.490 123 N N -1.066 117.646 118.700 0.020 0.000 2.839 123 N HA 0.297 5.038 4.740 0.002 0.000 0.258 123 N C -1.542 173.975 175.510 0.011 0.000 1.150 123 N CA -0.344 52.715 53.050 0.015 0.000 0.957 123 N CB 1.839 40.336 38.487 0.016 0.000 1.560 123 N HN 0.318 nan 8.380 nan 0.000 0.588 124 V N 2.561 122.480 119.914 0.009 0.000 2.370 124 V HA 0.608 4.729 4.120 0.002 0.000 0.283 124 V C 0.450 176.547 176.094 0.006 0.000 1.023 124 V CA -0.452 61.852 62.300 0.007 0.000 0.857 124 V CB 1.139 32.966 31.823 0.006 0.000 0.985 124 V HN 0.768 nan 8.190 nan 0.000 0.443 125 T N 1.723 116.280 114.554 0.006 0.000 2.952 125 T HA 0.940 5.291 4.350 0.002 0.000 0.286 125 T C 0.002 174.704 174.700 0.004 0.000 1.024 125 T CA -0.383 61.720 62.100 0.005 0.000 1.029 125 T CB 2.166 71.037 68.868 0.005 0.000 1.094 125 T HN 1.076 nan 8.240 nan 0.000 0.515 126 G N 0.542 109.344 108.800 0.003 0.000 2.646 126 G HA2 0.605 4.566 3.960 0.002 0.000 0.291 126 G HA3 0.605 4.566 3.960 0.002 0.000 0.291 126 G C -2.223 172.679 174.900 0.003 0.000 1.445 126 G CA -0.828 44.274 45.100 0.003 0.000 0.814 126 G HN 1.061 nan 8.290 nan 0.000 0.495 127 D N -1.761 118.640 120.400 0.002 0.000 2.579 127 D HA 0.430 5.071 4.640 0.002 0.000 0.257 127 D C 0.588 176.889 176.300 0.002 0.000 1.176 127 D CA -0.423 53.578 54.000 0.002 0.000 0.914 127 D CB 1.227 42.028 40.800 0.002 0.000 1.431 127 D HN 0.374 nan 8.370 nan 0.000 0.454 128 D N -0.814 119.587 120.400 0.002 0.000 2.265 128 D HA -0.205 4.436 4.640 0.002 0.000 0.208 128 D C 1.437 177.738 176.300 0.002 0.000 0.977 128 D CA 1.811 55.812 54.000 0.002 0.000 0.871 128 D CB -1.079 39.722 40.800 0.002 0.000 0.925 128 D HN 0.513 nan 8.370 nan 0.000 0.485 129 T N -4.623 109.932 114.554 0.002 0.000 3.148 129 T HA 0.388 4.738 4.350 0.002 0.000 0.253 129 T C 1.738 176.438 174.700 0.002 0.000 1.134 129 T CA 0.410 62.511 62.100 0.002 0.000 1.051 129 T CB -0.181 68.688 68.868 0.002 0.000 0.959 129 T HN 0.432 nan 8.240 nan 0.000 0.525 130 G N 1.528 110.328 108.800 0.002 0.000 2.199 130 G HA2 -0.299 3.661 3.960 0.002 0.000 0.254 130 G HA3 -0.299 3.661 3.960 0.002 0.000 0.254 130 G C 0.045 174.946 174.900 0.002 0.000 0.982 130 G CA 0.175 45.276 45.100 0.002 0.000 0.632 130 G HN 0.867 nan 8.290 nan 0.000 0.529 131 K N 1.152 121.553 120.400 0.002 0.000 2.412 131 K HA 0.408 4.729 4.320 0.002 0.000 0.284 131 K C 0.142 176.744 176.600 0.002 0.000 1.046 131 K CA -0.308 55.981 56.287 0.002 0.000 0.999 131 K CB 0.071 32.572 32.500 0.002 0.000 0.941 131 K HN 0.098 nan 8.250 nan 0.000 0.474 132 I N 3.476 124.047 120.570 0.002 0.000 2.412 132 I HA 0.424 4.595 4.170 0.002 0.000 0.296 132 I C 0.690 176.809 176.117 0.003 0.000 0.987 132 I CA -0.405 60.896 61.300 0.003 0.000 1.180 132 I CB 1.227 39.228 38.000 0.002 0.000 1.340 132 I HN 0.856 nan 8.210 nan 0.000 0.455 133 G N 2.795 111.597 108.800 0.004 0.000 2.605 133 G HA2 0.792 4.753 3.960 0.002 0.000 0.296 133 G HA3 0.792 4.753 3.960 0.002 0.000 0.296 133 G C -0.930 173.973 174.900 0.005 0.000 1.304 133 G CA -0.695 44.408 45.100 0.004 0.000 0.941 133 G HN 0.831 nan 8.290 nan 0.000 0.475 134 G N -1.550 107.254 108.800 0.006 0.000 2.680 134 G HA2 0.750 4.711 3.960 0.002 0.000 0.290 134 G HA3 0.750 4.711 3.960 0.002 0.000 0.290 134 G C -2.114 172.791 174.900 0.009 0.000 1.355 134 G CA -0.725 44.379 45.100 0.007 0.000 0.903 134 G HN 1.250 nan 8.290 nan 0.000 0.474 135 L N -0.105 121.126 121.223 0.012 0.000 2.641 135 L HA 0.617 4.958 4.340 0.002 0.000 0.261 135 L C -1.564 175.319 176.870 0.022 0.000 0.926 135 L CA -0.400 54.449 54.840 0.016 0.000 0.917 135 L CB 1.693 43.761 42.059 0.016 0.000 1.361 135 L HN 0.511 nan 8.230 nan 0.000 0.417 136 I N 4.328 124.913 120.570 0.025 0.000 2.439 136 I HA 0.725 4.896 4.170 0.002 0.000 0.285 136 I C 0.291 176.438 176.117 0.050 0.000 1.021 136 I CA -0.403 60.919 61.300 0.035 0.000 1.091 136 I CB 1.921 39.933 38.000 0.021 0.000 1.242 136 I HN 0.741 nan 8.210 nan 0.000 0.439 137 G N 4.089 112.933 108.800 0.074 0.000 2.630 137 G HA2 0.902 4.863 3.960 0.002 0.000 0.296 137 G HA3 0.902 4.863 3.960 0.002 0.000 0.296 137 G C -1.568 173.423 174.900 0.152 0.000 1.285 137 G CA -0.612 44.540 45.100 0.087 0.000 0.958 137 G HN 0.731 nan 8.290 nan 0.000 0.479 138 A N 0.036 122.947 122.820 0.150 0.000 2.566 138 A HA 0.903 5.224 4.320 0.002 0.000 0.292 138 A C -0.756 176.883 177.584 0.092 0.000 1.112 138 A CA -0.569 51.595 52.037 0.212 0.000 0.707 138 A CB 2.112 21.321 19.000 0.348 0.000 1.302 138 A HN 1.654 nan 8.150 nan 0.000 0.409 139 N N -1.573 117.144 118.700 0.029 0.000 2.710 139 N HA 0.615 5.356 4.740 0.002 0.000 0.257 139 N C -1.947 173.559 175.510 -0.007 0.000 1.327 139 N CA -0.608 52.445 53.050 0.005 0.000 0.861 139 N CB 1.872 40.349 38.487 -0.016 0.000 1.532 139 N HN 0.623 nan 8.380 nan 0.000 0.499 140 V N 0.383 120.304 119.914 0.011 0.000 2.711 140 V HA 0.694 4.815 4.120 0.002 0.000 0.304 140 V C -0.922 175.179 176.094 0.011 0.000 1.097 140 V CA -0.539 61.778 62.300 0.028 0.000 0.906 140 V CB 1.619 33.464 31.823 0.036 0.000 1.015 140 V HN 0.851 nan 8.190 nan 0.000 0.427 141 S N 4.919 120.621 115.700 0.004 0.000 2.548 141 S HA 0.786 5.257 4.470 0.002 0.000 0.286 141 S C -0.788 173.796 174.600 -0.027 0.000 1.098 141 S CA -0.555 57.636 58.200 -0.015 0.000 0.930 141 S CB 1.905 65.086 63.200 -0.032 0.000 1.070 141 S HN 0.558 nan 8.310 nan 0.000 0.480 142 I N 1.901 122.446 120.570 -0.041 0.000 2.466 142 I HA 0.600 4.771 4.170 0.002 0.000 0.289 142 I C 0.341 176.366 176.117 -0.153 0.000 1.026 142 I CA -0.520 60.723 61.300 -0.095 0.000 1.078 142 I CB 2.005 39.974 38.000 -0.052 0.000 1.249 142 I HN 0.730 nan 8.210 nan 0.000 0.429 143 G N 4.467 113.109 108.800 -0.264 0.000 2.481 143 G HA2 0.653 4.613 3.960 0.002 0.000 0.315 143 G HA3 0.653 4.613 3.960 0.002 0.000 0.315 143 G C -1.271 173.330 174.900 -0.499 0.000 1.231 143 G CA -0.306 44.640 45.100 -0.257 0.000 0.968 143 G HN 0.568 nan 8.290 nan 0.000 0.482 144 H N 0.089 119.090 119.070 -0.114 0.000 2.759 144 H HA 0.509 5.066 4.556 0.002 0.000 0.354 144 H C -0.866 174.299 175.328 -0.272 0.000 1.074 144 H CA -0.299 55.605 56.048 -0.239 0.000 1.226 144 H CB 2.454 32.125 29.762 -0.152 0.000 1.648 144 H HN 0.416 nan 8.280 nan 0.000 0.529 145 T N 3.539 117.917 114.554 -0.292 0.000 2.848 145 T HA 0.274 4.625 4.350 0.002 0.000 0.285 145 T C -0.525 174.016 174.700 -0.266 0.000 0.995 145 T CA -0.657 61.316 62.100 -0.211 0.000 0.970 145 T CB 1.611 70.391 68.868 -0.147 0.000 0.976 145 T HN 0.232 nan 8.240 nan 0.000 0.441 146 L N 3.837 124.985 121.223 -0.126 0.000 2.305 146 L HA 0.606 4.947 4.340 0.002 0.000 0.284 146 L C -0.753 176.119 176.870 0.003 0.000 1.013 146 L CA -0.246 54.568 54.840 -0.044 0.000 0.819 146 L CB 0.675 42.744 42.059 0.016 0.000 1.227 146 L HN 0.455 nan 8.230 nan 0.000 0.417 147 K N 6.031 126.448 120.400 0.027 0.000 2.274 147 K HA 0.391 4.712 4.320 0.002 0.000 0.262 147 K C -1.710 174.982 176.600 0.154 0.000 0.961 147 K CA -0.516 55.812 56.287 0.068 0.000 0.833 147 K CB 2.103 34.628 32.500 0.041 0.000 1.102 147 K HN 0.647 nan 8.250 nan 0.000 0.436 148 Y N 1.515 121.817 120.300 0.004 0.000 2.504 148 Y HA 0.322 4.873 4.550 0.001 0.000 0.344 148 Y C -1.030 174.869 175.900 -0.001 0.000 1.023 148 Y CA -1.302 56.802 58.100 0.007 0.000 1.020 148 Y CB 1.736 40.200 38.460 0.007 0.000 1.282 148 Y HN 0.197 nan 8.280 nan 0.000 0.454 149 V N 5.298 125.237 119.914 0.043 0.000 2.427 149 V HA 0.293 4.414 4.120 0.002 0.000 0.286 149 V C -0.889 174.991 176.094 -0.357 0.000 1.034 149 V CA -0.375 61.859 62.300 -0.110 0.000 0.893 149 V CB 1.521 33.331 31.823 -0.022 0.000 0.982 149 V HN 0.698 nan 8.190 nan 0.000 0.452 150 Q N 5.968 125.599 119.800 -0.282 0.000 2.347 150 Q HA 0.396 4.737 4.340 0.002 0.000 0.265 150 Q C -2.500 173.388 176.000 -0.187 0.000 1.024 150 Q CA -1.592 54.020 55.803 -0.318 0.000 0.731 150 Q CB 2.378 30.929 28.738 -0.311 0.000 1.245 150 Q HN 0.577 nan 8.270 nan 0.000 0.472 151 P HA 0.072 nan 4.420 nan 0.000 0.275 151 P C -0.331 176.901 177.300 -0.113 0.000 1.228 151 P CA -0.219 62.837 63.100 -0.074 0.000 0.786 151 P CB 1.275 32.961 31.700 -0.023 0.000 0.927 152 D N 0.396 120.768 120.400 -0.047 0.000 2.144 152 D HA -0.031 4.610 4.640 0.002 0.000 0.199 152 D C 0.229 176.337 176.300 -0.320 0.000 0.984 152 D CA 1.532 55.447 54.000 -0.141 0.000 0.834 152 D CB -0.193 40.678 40.800 0.118 0.000 0.955 152 D HN 0.351 nan 8.370 nan 0.000 0.465 153 F N -0.396 119.504 119.950 -0.083 0.000 2.576 153 F HA 0.378 4.906 4.527 0.002 0.000 0.313 153 F C 0.289 176.068 175.800 -0.035 0.000 1.078 153 F CA -1.035 56.945 58.000 -0.033 0.000 0.921 153 F CB 1.973 41.008 39.000 0.059 0.000 1.232 153 F HN -0.576 nan 8.300 nan 0.000 0.459 154 K N 1.091 121.580 120.400 0.149 0.000 2.164 154 K HA 0.532 4.853 4.320 0.002 0.000 0.258 154 K C -1.032 175.635 176.600 0.112 0.000 0.951 154 K CA -0.769 55.571 56.287 0.088 0.000 0.844 154 K CB 1.941 34.463 32.500 0.036 0.000 1.099 154 K HN 0.495 nan 8.250 nan 0.000 0.435 155 T N 3.611 118.221 114.554 0.093 0.000 2.753 155 T HA 0.427 4.778 4.350 0.002 0.000 0.297 155 T C -0.073 174.676 174.700 0.082 0.000 0.981 155 T CA -0.443 61.718 62.100 0.100 0.000 0.956 155 T CB 0.067 69.021 68.868 0.145 0.000 0.936 155 T HN 0.325 nan 8.240 nan 0.000 0.463 156 I N 3.577 124.186 120.570 0.065 0.000 2.474 156 I HA 0.396 4.567 4.170 0.002 0.000 0.294 156 I C -0.549 175.538 176.117 -0.051 0.000 1.005 156 I CA -1.221 60.087 61.300 0.013 0.000 1.113 156 I CB 2.019 40.013 38.000 -0.009 0.000 1.289 156 I HN 0.364 nan 8.210 nan 0.000 0.436 157 L N 6.854 127.987 121.223 -0.150 0.000 2.278 157 L HA 0.323 4.664 4.340 0.002 0.000 0.287 157 L C 0.249 176.864 176.870 -0.426 0.000 1.072 157 L CA 0.270 54.820 54.840 -0.484 0.000 0.819 157 L CB 0.177 41.964 42.059 -0.453 0.000 1.176 157 L HN 0.480 nan 8.230 nan 0.000 0.435 158 E N 2.842 122.754 120.200 -0.481 0.000 2.390 158 E HA 0.099 4.450 4.350 0.002 0.000 0.261 158 E C -0.114 176.262 176.600 -0.375 0.000 1.076 158 E CA -0.345 55.856 56.400 -0.331 0.000 0.905 158 E CB 0.590 30.130 29.700 -0.266 0.000 0.984 158 E HN 0.650 nan 8.360 nan 0.000 0.427 159 S N 3.758 119.306 115.700 -0.253 0.000 2.571 159 S HA 0.055 4.526 4.470 0.002 0.000 0.297 159 S C -1.676 172.767 174.600 -0.262 0.000 1.234 159 S CA -0.759 57.304 58.200 -0.229 0.000 1.120 159 S CB -0.249 62.867 63.200 -0.140 0.000 0.923 159 S HN 0.340 nan 8.310 nan 0.000 0.504 160 P HA 0.478 nan 4.420 nan 0.000 0.283 160 P C -0.237 176.985 177.300 -0.131 0.000 1.278 160 P CA -0.530 62.389 63.100 -0.302 0.000 0.834 160 P CB 1.391 32.756 31.700 -0.559 0.000 1.150 161 T N -3.193 111.319 114.554 -0.070 0.000 2.724 161 T HA 0.322 4.673 4.350 0.002 0.000 0.274 161 T C 0.525 175.245 174.700 0.032 0.000 0.984 161 T CA -0.451 61.642 62.100 -0.013 0.000 1.024 161 T CB 0.476 69.334 68.868 -0.017 0.000 1.320 161 T HN 0.406 nan 8.240 nan 0.000 0.555 162 D N -0.621 119.802 120.400 0.039 0.000 2.328 162 D HA 0.140 4.781 4.640 0.002 0.000 0.226 162 D C 0.847 177.180 176.300 0.055 0.000 1.066 162 D CA -0.059 53.975 54.000 0.057 0.000 0.861 162 D CB 0.126 40.953 40.800 0.044 0.000 0.912 162 D HN 0.357 nan 8.370 nan 0.000 0.521 163 K N 0.013 120.437 120.400 0.041 0.000 2.502 163 K HA 0.133 4.454 4.320 0.002 0.000 0.211 163 K C 0.417 177.040 176.600 0.040 0.000 1.259 163 K CA 0.236 56.550 56.287 0.045 0.000 0.983 163 K CB 1.468 33.989 32.500 0.035 0.000 1.054 163 K HN 0.377 nan 8.250 nan 0.000 0.572 164 K N -0.018 120.390 120.400 0.013 0.000 2.498 164 K HA 0.595 4.916 4.320 0.002 0.000 0.254 164 K C -1.195 175.359 176.600 -0.077 0.000 0.933 164 K CA -0.830 55.451 56.287 -0.010 0.000 0.806 164 K CB 2.720 35.210 32.500 -0.017 0.000 1.301 164 K HN -0.183 nan 8.250 nan 0.000 0.432 165 V N 0.633 120.483 119.914 -0.105 0.000 2.971 165 V HA 0.903 5.024 4.120 0.002 0.000 0.309 165 V C -1.215 174.695 176.094 -0.308 0.000 1.130 165 V CA 0.085 62.206 62.300 -0.299 0.000 0.964 165 V CB 2.093 33.737 31.823 -0.298 0.000 1.029 165 V HN 1.125 nan 8.190 nan 0.000 0.427 166 G N 3.975 112.438 108.800 -0.562 0.000 2.673 166 G HA2 0.579 4.540 3.960 0.002 0.000 0.292 166 G HA3 0.579 4.540 3.960 0.002 0.000 0.292 166 G C -2.037 172.514 174.900 -0.582 0.000 1.450 166 G CA -0.548 44.344 45.100 -0.346 0.000 0.837 166 G HN 0.709 nan 8.290 nan 0.000 0.505 167 W N 0.396 121.528 121.300 -0.281 0.000 2.882 167 W HA 0.618 5.279 4.660 0.002 0.000 0.345 167 W C -0.391 176.006 176.519 -0.203 0.000 1.125 167 W CA -0.818 56.284 57.345 -0.405 0.000 1.167 167 W CB 2.774 31.617 29.460 -1.029 0.000 1.431 167 W HN 0.682 nan 8.180 nan 0.000 0.543 168 K N 0.137 120.581 120.400 0.073 0.000 2.507 168 K HA 0.619 4.940 4.320 0.002 0.000 0.251 168 K C -1.637 175.020 176.600 0.095 0.000 0.943 168 K CA -0.805 55.537 56.287 0.092 0.000 0.794 168 K CB 1.960 34.489 32.500 0.049 0.000 1.188 168 K HN 0.132 nan 8.250 nan 0.000 0.428 169 V N 4.631 124.607 119.914 0.103 0.000 2.294 169 V HA 0.285 4.406 4.120 0.002 0.000 0.272 169 V C -0.326 175.952 176.094 0.307 0.000 1.027 169 V CA -0.727 61.613 62.300 0.067 0.000 0.823 169 V CB 0.085 31.656 31.823 -0.420 0.000 1.030 169 V HN 0.771 nan 8.190 nan 0.000 0.457 170 I N 1.805 122.562 120.570 0.311 0.000 2.460 170 I HA 0.612 4.783 4.170 0.002 0.000 0.298 170 I C -0.389 175.870 176.117 0.236 0.000 0.989 170 I CA -0.801 60.686 61.300 0.312 0.000 1.173 170 I CB 0.903 38.991 38.000 0.147 0.000 1.338 170 I HN 0.414 nan 8.210 nan 0.000 0.456 171 F N 4.943 124.835 119.950 -0.097 0.000 2.578 171 F HA 0.176 4.704 4.527 0.001 0.000 0.376 171 F C 0.973 176.618 175.800 -0.257 0.000 1.085 171 F CA 0.501 58.121 58.000 -0.633 0.000 1.260 171 F CB 0.439 39.348 39.000 -0.151 0.000 1.095 171 F HN 0.830 nan 8.300 nan 0.000 0.573 172 N N 2.949 121.038 118.700 -1.018 0.000 2.530 172 N HA 0.144 4.885 4.740 0.002 0.000 0.216 172 N C -1.197 173.874 175.510 -0.733 0.000 1.031 172 N CA 0.865 53.562 53.050 -0.589 0.000 1.063 172 N CB 0.109 38.353 38.487 -0.406 0.000 1.346 172 N HN 0.794 nan 8.380 nan 0.000 0.515 173 N N -1.037 117.093 118.700 -0.949 0.000 3.046 173 N HA 0.332 5.073 4.740 0.002 0.000 0.243 173 N C -1.639 173.595 175.510 -0.459 0.000 1.452 173 N CA -0.714 51.998 53.050 -0.564 0.000 0.882 173 N CB 1.546 39.909 38.487 -0.206 0.000 1.425 173 N HN 0.208 nan 8.380 nan 0.000 0.517 174 M N 0.556 120.114 119.600 -0.070 0.000 2.471 174 M HA 0.467 4.948 4.480 0.002 0.000 0.284 174 M C -1.798 174.566 176.300 0.107 0.000 1.203 174 M CA -0.834 54.492 55.300 0.044 0.000 0.915 174 M CB 2.110 34.849 32.600 0.232 0.000 1.734 174 M HN 0.409 nan 8.290 nan 0.000 0.485 175 V N 3.575 123.546 119.914 0.095 0.000 2.583 175 V HA 0.301 4.422 4.120 0.002 0.000 0.287 175 V C -0.091 176.114 176.094 0.185 0.000 1.051 175 V CA -0.373 62.002 62.300 0.125 0.000 1.010 175 V CB 1.175 33.048 31.823 0.083 0.000 0.988 175 V HN 0.772 nan 8.190 nan 0.000 0.478 176 N N 3.954 122.815 118.700 0.268 0.000 2.569 176 N HA 0.230 4.971 4.740 0.002 0.000 0.254 176 N C -0.210 175.426 175.510 0.210 0.000 1.004 176 N CA -0.424 52.749 53.050 0.206 0.000 0.904 176 N CB 0.809 39.381 38.487 0.142 0.000 1.165 176 N HN 0.739 nan 8.380 nan 0.000 0.513 177 Q N 2.732 122.624 119.800 0.153 0.000 2.452 177 Q HA -0.296 4.045 4.340 0.002 0.000 0.318 177 Q C -0.318 175.866 176.000 0.306 0.000 1.386 177 Q CA 0.930 56.826 55.803 0.156 0.000 0.872 177 Q CB -1.796 26.982 28.738 0.066 0.000 1.151 177 Q HN 0.909 nan 8.270 nan 0.000 0.417 178 N N -3.901 114.950 118.700 0.252 0.000 2.972 178 N HA -0.219 4.522 4.740 0.002 0.000 0.225 178 N C -0.563 175.082 175.510 0.226 0.000 0.883 178 N CA 1.321 54.501 53.050 0.218 0.000 1.010 178 N CB -0.614 37.992 38.487 0.200 0.000 1.052 178 N HN 0.490 nan 8.380 nan 0.000 0.598 179 W N 0.688 122.024 121.300 0.060 0.000 2.485 179 W HA 0.679 5.339 4.660 0.001 0.000 0.364 179 W C 1.200 177.707 176.519 -0.020 0.000 1.171 179 W CA 1.099 58.481 57.345 0.061 0.000 1.304 179 W CB 0.336 29.899 29.460 0.171 0.000 1.335 179 W HN 0.229 nan 8.180 nan 0.000 0.643 180 G N 0.596 109.323 108.800 -0.121 0.000 2.503 180 G HA2 -0.183 3.778 3.960 0.002 0.000 0.235 180 G HA3 -0.183 3.778 3.960 0.002 0.000 0.235 180 G C -2.505 172.187 174.900 -0.346 0.000 1.179 180 G CA -0.927 43.735 45.100 -0.729 0.000 0.944 180 G HN 0.422 nan 8.290 nan 0.000 0.580 181 P HA 0.578 nan 4.420 nan 0.000 0.272 181 P C -0.885 176.206 177.300 -0.349 0.000 1.230 181 P CA 0.030 63.007 63.100 -0.205 0.000 0.788 181 P CB 0.171 31.803 31.700 -0.113 0.000 0.949 182 Y N -0.019 120.288 120.300 0.012 0.000 2.549 182 Y HA 0.483 5.034 4.550 0.001 0.000 0.339 182 Y C 0.603 176.543 175.900 0.066 0.000 1.053 182 Y CA -0.364 57.746 58.100 0.016 0.000 1.105 182 Y CB 1.560 39.988 38.460 -0.054 0.000 1.258 182 Y HN 0.411 nan 8.280 nan 0.000 0.478 183 D N -1.307 119.254 120.400 0.268 0.000 2.781 183 D HA 0.330 4.971 4.640 0.002 0.000 0.295 183 D C 0.261 176.734 176.300 0.288 0.000 1.143 183 D CA -0.911 53.294 54.000 0.343 0.000 1.076 183 D CB 0.676 41.613 40.800 0.228 0.000 1.444 183 D HN 0.390 nan 8.370 nan 0.000 0.567 184 R N -0.646 120.058 120.500 0.339 0.000 2.293 184 R HA -0.010 4.331 4.340 0.002 0.000 0.219 184 R C -0.091 176.361 176.300 0.252 0.000 1.091 184 R CA 1.047 57.326 56.100 0.298 0.000 1.004 184 R CB -0.147 30.342 30.300 0.316 0.000 0.865 184 R HN 0.453 nan 8.270 nan 0.000 0.469 185 D N -0.351 120.188 120.400 0.231 0.000 2.433 185 D HA 0.074 4.715 4.640 0.002 0.000 0.211 185 D C -0.160 176.306 176.300 0.276 0.000 1.114 185 D CA 0.101 54.230 54.000 0.215 0.000 0.837 185 D CB 0.533 41.424 40.800 0.153 0.000 0.984 185 D HN -0.106 nan 8.370 nan 0.000 0.505 186 S N 1.020 116.899 115.700 0.297 0.000 2.558 186 S HA 0.009 4.480 4.470 0.002 0.000 0.293 186 S C -0.362 174.508 174.600 0.449 0.000 1.292 186 S CA 0.143 58.548 58.200 0.343 0.000 1.063 186 S CB 0.831 64.275 63.200 0.407 0.000 0.831 186 S HN 0.309 nan 8.310 nan 0.000 0.499 187 W N 4.449 125.852 121.300 0.172 0.000 3.439 187 W HA 0.294 4.956 4.660 0.002 0.000 0.323 187 W C -1.512 175.099 176.519 0.153 0.000 1.174 187 W CA -0.584 56.850 57.345 0.149 0.000 1.224 187 W CB 1.367 30.893 29.460 0.110 0.000 1.348 187 W HN 0.585 nan 8.180 nan 0.000 0.498 188 N N 7.095 125.515 118.700 -0.467 0.000 2.314 188 N HA 0.296 5.037 4.740 0.002 0.000 0.294 188 N C -1.565 173.637 175.510 -0.513 0.000 1.029 188 N CA -1.645 51.259 53.050 -0.242 0.000 0.845 188 N CB 3.111 41.577 38.487 -0.035 0.000 1.321 188 N HN 0.095 nan 8.380 nan 0.000 0.481 189 P HA -0.131 nan 4.420 nan 0.000 0.216 189 P C 1.234 178.426 177.300 -0.180 0.000 1.150 189 P CA 1.054 64.134 63.100 -0.034 0.000 0.843 189 P CB 0.636 32.375 31.700 0.065 0.000 0.787 190 V N -1.704 118.050 119.914 -0.265 0.000 2.426 190 V HA -0.112 4.008 4.120 0.002 0.000 0.242 190 V C 2.103 177.778 176.094 -0.699 0.000 1.036 190 V CA 1.584 63.582 62.300 -0.503 0.000 1.044 190 V CB -1.278 30.143 31.823 -0.670 0.000 0.688 190 V HN -0.027 nan 8.190 nan 0.000 0.462 191 Y N 0.280 120.402 120.300 -0.296 0.000 2.458 191 Y HA 0.552 5.103 4.550 0.001 0.000 0.256 191 Y C 1.641 177.270 175.900 -0.452 0.000 1.159 191 Y CA 0.271 58.187 58.100 -0.306 0.000 1.261 191 Y CB -0.052 38.282 38.460 -0.211 0.000 1.119 191 Y HN 0.311 nan 8.280 nan 0.000 0.524 192 G N 1.343 109.694 108.800 -0.748 0.000 2.550 192 G HA2 -0.363 3.598 3.960 0.002 0.000 0.277 192 G HA3 -0.363 3.598 3.960 0.002 0.000 0.277 192 G C -0.273 174.218 174.900 -0.681 0.000 1.190 192 G CA 0.003 44.219 45.100 -1.475 0.000 0.971 192 G HN 0.349 nan 8.290 nan 0.000 0.559 193 N N 1.689 120.277 118.700 -0.187 0.000 2.420 193 N HA 0.335 5.076 4.740 0.002 0.000 0.249 193 N C 0.975 176.537 175.510 0.087 0.000 1.033 193 N CA 0.075 53.201 53.050 0.127 0.000 0.944 193 N CB 0.957 39.667 38.487 0.371 0.000 1.113 193 N HN 0.605 nan 8.380 nan 0.000 0.502 194 Q N 3.601 123.296 119.800 -0.174 0.000 2.247 194 Q HA 0.128 4.469 4.340 0.002 0.000 0.205 194 Q C 1.660 177.246 176.000 -0.690 0.000 0.896 194 Q CA -0.258 55.304 55.803 -0.401 0.000 0.950 194 Q CB 0.602 28.958 28.738 -0.636 0.000 1.054 194 Q HN 0.633 nan 8.270 nan 0.000 0.482 195 L N -0.153 120.705 121.223 -0.609 0.000 1.997 195 L HA -0.240 4.101 4.340 0.002 0.000 0.227 195 L C 0.633 176.838 176.870 -1.108 0.000 1.087 195 L CA 1.755 56.023 54.840 -0.954 0.000 0.797 195 L CB 0.017 41.318 42.059 -1.264 0.000 0.902 195 L HN 0.333 nan 8.230 nan 0.000 0.441 196 F N -1.496 117.934 119.950 -0.868 0.000 2.791 196 F HA 0.292 4.820 4.527 0.002 0.000 0.308 196 F C 0.620 176.353 175.800 -0.112 0.000 1.138 196 F CA -0.379 57.327 58.000 -0.490 0.000 1.294 196 F CB -0.159 38.494 39.000 -0.578 0.000 0.975 196 F HN -0.005 nan 8.300 nan 0.000 0.512 197 M N 1.459 121.059 119.600 0.000 0.000 2.146 197 M HA 0.129 4.610 4.480 0.002 0.000 0.352 197 M C 1.376 177.611 176.300 -0.109 0.000 1.343 197 M CA 0.116 55.409 55.300 -0.012 0.000 1.115 197 M CB 1.027 33.594 32.600 -0.055 0.000 1.657 197 M HN 0.274 nan 8.290 nan 0.000 0.471 198 K N 2.785 123.103 120.400 -0.136 0.000 2.007 198 K HA -0.008 4.313 4.320 0.002 0.000 0.206 198 K C 0.305 176.812 176.600 -0.155 0.000 1.047 198 K CA 1.572 57.786 56.287 -0.122 0.000 0.937 198 K CB 0.208 32.639 32.500 -0.115 0.000 0.718 198 K HN 0.830 nan 8.250 nan 0.000 0.438 199 T N -2.570 111.878 114.554 -0.177 0.000 2.907 199 T HA 0.395 4.746 4.350 0.002 0.000 0.292 199 T C 0.454 175.152 174.700 -0.002 0.000 1.043 199 T CA -0.981 61.062 62.100 -0.095 0.000 1.003 199 T CB 2.092 70.956 68.868 -0.005 0.000 1.084 199 T HN 0.096 nan 8.240 nan 0.000 0.483 200 R N 0.773 121.277 120.500 0.008 0.000 2.140 200 R HA 0.170 4.511 4.340 0.002 0.000 0.213 200 R C 0.587 177.122 176.300 0.392 0.000 1.059 200 R CA 0.895 57.054 56.100 0.097 0.000 1.000 200 R CB -0.050 30.101 30.300 -0.248 0.000 0.910 200 R HN 0.639 nan 8.270 nan 0.000 0.455 201 N N -0.711 118.204 118.700 0.359 0.000 2.194 201 N HA 0.103 4.844 4.740 0.002 0.000 0.231 201 N C -0.220 175.574 175.510 0.475 0.000 1.247 201 N CA -0.114 53.195 53.050 0.432 0.000 0.884 201 N CB 1.549 40.186 38.487 0.250 0.000 1.146 201 N HN 0.075 nan 8.380 nan 0.000 0.516 202 G N 0.355 109.443 108.800 0.480 0.000 2.474 202 G HA2 0.098 4.059 3.960 0.002 0.000 0.233 202 G HA3 0.098 4.059 3.960 0.002 0.000 0.233 202 G C 0.888 175.960 174.900 0.288 0.000 1.278 202 G CA -0.078 45.215 45.100 0.320 0.000 0.861 202 G HN 0.273 nan 8.290 nan 0.000 0.567 203 S N 2.073 117.808 115.700 0.058 0.000 2.605 203 S HA 0.104 4.575 4.470 0.002 0.000 0.217 203 S C 1.247 175.815 174.600 -0.053 0.000 0.958 203 S CA -0.224 57.901 58.200 -0.124 0.000 0.919 203 S CB -0.252 62.863 63.200 -0.141 0.000 0.780 203 S HN 0.699 nan 8.310 nan 0.000 0.507 204 M N 1.764 121.399 119.600 0.058 0.000 2.103 204 M HA 0.379 4.860 4.480 0.002 0.000 0.291 204 M C 0.089 176.451 176.300 0.102 0.000 1.216 204 M CA -0.317 55.004 55.300 0.035 0.000 1.132 204 M CB -0.169 32.429 32.600 -0.003 0.000 1.396 204 M HN 0.222 nan 8.290 nan 0.000 0.479 205 K N 0.402 120.829 120.400 0.045 0.000 2.168 205 K HA 0.522 4.843 4.320 0.002 0.000 0.258 205 K C 0.915 177.521 176.600 0.009 0.000 1.010 205 K CA -0.101 56.237 56.287 0.086 0.000 0.929 205 K CB 0.285 32.808 32.500 0.038 0.000 0.998 205 K HN 0.665 nan 8.250 nan 0.000 0.479 206 A N 2.160 125.031 122.820 0.085 0.000 1.873 206 A HA -0.256 4.065 4.320 0.002 0.000 0.218 206 A C 2.389 179.732 177.584 -0.402 0.000 1.193 206 A CA 2.446 54.312 52.037 -0.286 0.000 0.629 206 A CB -1.423 17.613 19.000 0.060 0.000 0.826 206 A HN 0.948 nan 8.150 nan 0.000 0.447 207 A N -0.910 121.861 122.820 -0.083 0.000 2.131 207 A HA -0.150 4.171 4.320 0.002 0.000 0.220 207 A C 1.352 178.960 177.584 0.039 0.000 1.158 207 A CA 1.872 53.958 52.037 0.081 0.000 0.665 207 A CB -0.407 18.653 19.000 0.101 0.000 0.795 207 A HN 0.461 nan 8.150 nan 0.000 0.460 208 D N -1.381 118.959 120.400 -0.100 0.000 2.363 208 D HA 0.055 4.696 4.640 0.002 0.000 0.214 208 D C 0.545 176.729 176.300 -0.194 0.000 1.093 208 D CA 0.164 54.117 54.000 -0.079 0.000 0.837 208 D CB -0.021 40.748 40.800 -0.052 0.000 0.948 208 D HN 0.386 nan 8.370 nan 0.000 0.507 209 N N -0.080 118.345 118.700 -0.459 0.000 2.321 209 N HA 0.071 4.812 4.740 0.002 0.000 0.242 209 N C -1.089 174.079 175.510 -0.569 0.000 1.141 209 N CA -0.169 52.514 53.050 -0.612 0.000 0.864 209 N CB -0.026 37.787 38.487 -1.123 0.000 1.100 209 N HN -0.171 nan 8.380 nan 0.000 0.510 210 F N 0.256 120.147 119.950 -0.098 0.000 2.425 210 F HA 0.391 4.920 4.527 0.002 0.000 0.331 210 F C 0.442 176.269 175.800 0.045 0.000 1.085 210 F CA -1.230 56.773 58.000 0.005 0.000 1.028 210 F CB 0.729 39.738 39.000 0.015 0.000 1.177 210 F HN -0.124 nan 8.300 nan 0.000 0.487 211 L N 2.722 124.128 121.223 0.305 0.000 2.559 211 L HA -0.004 4.337 4.340 0.002 0.000 0.282 211 L C 0.131 177.108 176.870 0.178 0.000 1.232 211 L CA 0.087 55.043 54.840 0.195 0.000 0.885 211 L CB -0.145 42.043 42.059 0.215 0.000 1.131 211 L HN 0.586 nan 8.230 nan 0.000 0.498 212 D N 6.923 127.372 120.400 0.082 0.000 2.417 212 D HA 0.090 4.731 4.640 0.002 0.000 0.250 212 D C -1.601 174.664 176.300 -0.058 0.000 1.166 212 D CA -1.569 52.456 54.000 0.042 0.000 0.881 212 D CB 1.052 41.867 40.800 0.024 0.000 1.164 212 D HN 0.418 nan 8.370 nan 0.000 0.467 213 P HA -0.203 nan 4.420 nan 0.000 0.218 213 P C 0.565 177.754 177.300 -0.185 0.000 1.146 213 P CA 0.915 63.800 63.100 -0.359 0.000 0.813 213 P CB 0.247 31.755 31.700 -0.322 0.000 0.778 214 N N 0.141 118.789 118.700 -0.087 0.000 2.453 214 N HA -0.091 4.650 4.740 0.002 0.000 0.183 214 N C 1.275 176.768 175.510 -0.028 0.000 1.041 214 N CA 0.957 53.980 53.050 -0.045 0.000 0.900 214 N CB -0.347 38.128 38.487 -0.021 0.000 0.961 214 N HN 0.370 nan 8.380 nan 0.000 0.443 215 K N -0.299 120.084 120.400 -0.030 0.000 2.397 215 K HA 0.341 4.662 4.320 0.002 0.000 0.202 215 K C -0.042 176.567 176.600 0.015 0.000 1.022 215 K CA -0.205 56.084 56.287 0.004 0.000 1.141 215 K CB 0.915 33.426 32.500 0.019 0.000 0.857 215 K HN 0.030 nan 8.250 nan 0.000 0.514 216 A N 0.675 123.479 122.820 -0.028 0.000 2.435 216 A HA 0.406 4.727 4.320 0.002 0.000 0.296 216 A C -0.367 177.240 177.584 0.038 0.000 1.147 216 A CA -0.601 51.442 52.037 0.009 0.000 0.775 216 A CB 1.335 20.264 19.000 -0.118 0.000 1.340 216 A HN 0.054 nan 8.150 nan 0.000 0.427 217 S N 0.221 116.011 115.700 0.150 0.000 2.593 217 S HA 0.068 4.539 4.470 0.002 0.000 0.300 217 S C 1.570 176.251 174.600 0.135 0.000 1.267 217 S CA 0.380 58.703 58.200 0.205 0.000 1.065 217 S CB 0.088 63.544 63.200 0.426 0.000 0.807 217 S HN 1.772 nan 8.310 nan 0.000 0.499 218 S N 5.037 120.790 115.700 0.089 0.000 2.442 218 S HA -0.110 4.361 4.470 0.002 0.000 0.236 218 S C 1.580 176.216 174.600 0.061 0.000 1.007 218 S CA 0.899 59.124 58.200 0.042 0.000 0.965 218 S CB -0.449 62.763 63.200 0.020 0.000 0.773 218 S HN 0.658 nan 8.310 nan 0.000 0.504 219 L N 1.114 122.392 121.223 0.091 0.000 2.201 219 L HA 0.164 4.505 4.340 0.002 0.000 0.212 219 L C 2.372 179.412 176.870 0.283 0.000 1.105 219 L CA 1.077 55.949 54.840 0.054 0.000 0.775 219 L CB -0.784 41.131 42.059 -0.241 0.000 0.913 219 L HN 0.337 nan 8.230 nan 0.000 0.440 220 L N -1.397 120.024 121.223 0.330 0.000 2.131 220 L HA -0.205 4.136 4.340 0.002 0.000 0.210 220 L C 2.352 179.376 176.870 0.257 0.000 1.092 220 L CA 1.516 56.578 54.840 0.371 0.000 0.759 220 L CB -0.474 41.703 42.059 0.196 0.000 0.903 220 L HN 0.480 nan 8.230 nan 0.000 0.435 221 S N -2.887 112.881 115.700 0.114 0.000 2.998 221 S HA 0.034 4.504 4.470 0.002 0.000 0.208 221 S C 1.930 176.593 174.600 0.105 0.000 0.876 221 S CA 0.337 58.596 58.200 0.098 0.000 0.836 221 S CB -0.012 63.177 63.200 -0.018 0.000 0.817 221 S HN 0.092 nan 8.310 nan 0.000 0.631 222 S N 1.317 117.051 115.700 0.055 0.000 2.382 222 S HA 0.406 4.877 4.470 0.002 0.000 0.228 222 S C 1.158 175.785 174.600 0.046 0.000 1.027 222 S CA 1.031 59.254 58.200 0.038 0.000 0.991 222 S CB -0.960 62.242 63.200 0.003 0.000 0.823 222 S HN 1.318 nan 8.310 nan 0.000 0.469 223 G N 0.234 109.066 108.800 0.054 0.000 2.384 223 G HA2 0.057 4.018 3.960 0.002 0.000 0.668 223 G HA3 0.057 4.018 3.960 0.002 0.000 0.668 223 G C -1.230 173.559 174.900 -0.185 0.000 1.280 223 G CA -0.652 44.445 45.100 -0.006 0.000 0.992 223 G HN 0.296 nan 8.290 nan 0.000 0.512 224 F N 0.947 120.516 119.950 -0.635 0.000 2.482 224 F HA 0.767 5.295 4.527 0.002 0.000 0.331 224 F C 0.108 175.648 175.800 -0.434 0.000 1.115 224 F CA -0.738 56.836 58.000 -0.710 0.000 0.955 224 F CB 2.367 40.545 39.000 -1.371 0.000 1.136 224 F HN 0.507 nan 8.300 nan 0.000 0.452 225 S N 7.526 122.469 115.700 -1.261 0.000 2.461 225 S HA 0.432 4.902 4.470 0.002 0.000 0.322 225 S C -2.613 171.077 174.600 -1.517 0.000 1.063 225 S CA -1.158 56.438 58.200 -1.006 0.000 1.120 225 S CB 0.912 63.783 63.200 -0.549 0.000 0.968 225 S HN 0.396 nan 8.310 nan 0.000 0.467 226 P HA 0.257 nan 4.420 nan 0.000 0.269 226 P C -0.519 176.144 177.300 -1.062 0.000 1.215 226 P CA -0.067 62.249 63.100 -1.308 0.000 0.780 226 P CB 0.421 31.591 31.700 -0.884 0.000 0.898 227 D N 1.839 121.464 120.400 -1.292 0.000 2.978 227 D HA 0.241 4.881 4.640 0.002 0.000 0.268 227 D C -1.513 174.468 176.300 -0.531 0.000 1.252 227 D CA -0.218 53.388 54.000 -0.656 0.000 0.771 227 D CB -0.497 40.068 40.800 -0.392 0.000 1.361 227 D HN 0.121 nan 8.370 nan 0.000 0.558 228 F N 0.640 120.353 119.950 -0.395 0.000 2.492 228 F HA 0.806 5.334 4.527 0.002 0.000 0.327 228 F C 0.699 176.302 175.800 -0.329 0.000 1.079 228 F CA -1.406 56.188 58.000 -0.676 0.000 0.967 228 F CB 2.026 40.090 39.000 -1.561 0.000 1.169 228 F HN 0.086 nan 8.300 nan 0.000 0.472 229 A N 1.421 124.293 122.820 0.085 0.000 2.355 229 A HA 0.802 5.123 4.320 0.002 0.000 0.317 229 A C -0.843 176.989 177.584 0.412 0.000 1.094 229 A CA -0.565 51.604 52.037 0.220 0.000 0.764 229 A CB 1.339 20.469 19.000 0.215 0.000 1.230 229 A HN 0.680 nan 8.150 nan 0.000 0.448 230 T N 1.523 116.284 114.554 0.345 0.000 2.848 230 T HA 0.526 4.877 4.350 0.002 0.000 0.285 230 T C -0.752 174.079 174.700 0.218 0.000 0.995 230 T CA -0.331 61.996 62.100 0.378 0.000 0.970 230 T CB 1.410 70.501 68.868 0.372 0.000 0.976 230 T HN 0.467 nan 8.240 nan 0.000 0.441 231 V N 4.771 124.795 119.914 0.183 0.000 2.398 231 V HA 0.525 4.646 4.120 0.002 0.000 0.286 231 V C -0.232 175.944 176.094 0.136 0.000 1.026 231 V CA -0.717 61.656 62.300 0.123 0.000 0.868 231 V CB 1.173 33.042 31.823 0.076 0.000 0.982 231 V HN 0.775 nan 8.190 nan 0.000 0.443 232 I N 4.538 125.207 120.570 0.164 0.000 2.433 232 I HA 0.500 4.671 4.170 0.002 0.000 0.292 232 I C 0.374 176.649 176.117 0.263 0.000 1.001 232 I CA -0.301 61.132 61.300 0.221 0.000 1.119 232 I CB 2.373 40.545 38.000 0.287 0.000 1.289 232 I HN 0.704 nan 8.210 nan 0.000 0.438 233 T N 3.152 117.789 114.554 0.137 0.000 2.925 233 T HA 0.779 5.130 4.350 0.002 0.000 0.285 233 T C -0.570 174.011 174.700 -0.198 0.000 1.021 233 T CA -0.774 61.339 62.100 0.023 0.000 1.042 233 T CB 2.184 71.059 68.868 0.012 0.000 1.037 233 T HN 0.444 nan 8.240 nan 0.000 0.481 234 M N 2.689 122.026 119.600 -0.439 0.000 2.324 234 M HA 0.410 4.891 4.480 0.002 0.000 0.288 234 M C -1.555 174.479 176.300 -0.443 0.000 1.097 234 M CA -0.684 54.199 55.300 -0.694 0.000 0.928 234 M CB 1.937 33.455 32.600 -1.802 0.000 1.648 234 M HN 0.824 nan 8.290 nan 0.000 0.460 235 D N 2.833 123.046 120.400 -0.313 0.000 2.417 235 D HA 0.126 4.767 4.640 0.002 0.000 0.250 235 D C 0.600 176.779 176.300 -0.202 0.000 1.166 235 D CA 0.593 54.470 54.000 -0.205 0.000 0.881 235 D CB 0.960 41.672 40.800 -0.147 0.000 1.164 235 D HN 0.725 nan 8.370 nan 0.000 0.467 236 R N 2.395 122.812 120.500 -0.140 0.000 2.237 236 R HA -0.018 4.323 4.340 0.002 0.000 0.219 236 R C 1.170 177.428 176.300 -0.069 0.000 1.080 236 R CA 0.710 56.754 56.100 -0.094 0.000 0.995 236 R CB 0.235 30.505 30.300 -0.050 0.000 0.875 236 R HN 0.422 nan 8.270 nan 0.000 0.462 237 K N 0.058 120.415 120.400 -0.072 0.000 2.393 237 K HA 0.157 4.478 4.320 0.002 0.000 0.193 237 K C 0.339 176.908 176.600 -0.052 0.000 1.026 237 K CA 0.063 56.320 56.287 -0.051 0.000 1.064 237 K CB 0.655 33.128 32.500 -0.045 0.000 0.833 237 K HN 0.039 nan 8.250 nan 0.000 0.521 238 A N 1.526 124.300 122.820 -0.077 0.000 2.567 238 A HA -0.029 4.292 4.320 0.002 0.000 0.240 238 A C 1.567 179.129 177.584 -0.037 0.000 1.053 238 A CA 0.437 52.433 52.037 -0.068 0.000 0.755 238 A CB 0.349 19.282 19.000 -0.110 0.000 0.978 238 A HN 0.226 nan 8.150 nan 0.000 0.507 239 S N 1.589 117.277 115.700 -0.021 0.000 2.359 239 S HA -0.131 4.340 4.470 0.002 0.000 0.224 239 S C 1.150 175.755 174.600 0.009 0.000 1.035 239 S CA 1.717 59.914 58.200 -0.005 0.000 1.018 239 S CB -0.235 62.964 63.200 -0.002 0.000 0.876 239 S HN 0.724 nan 8.310 nan 0.000 0.448 240 K N 1.440 121.849 120.400 0.015 0.000 2.264 240 K HA 0.187 4.508 4.320 0.002 0.000 0.277 240 K C -0.206 176.434 176.600 0.066 0.000 1.067 240 K CA -0.353 55.959 56.287 0.041 0.000 0.900 240 K CB 0.551 33.079 32.500 0.046 0.000 1.124 240 K HN 0.162 nan 8.250 nan 0.000 0.469 241 Q N 3.373 123.233 119.800 0.099 0.000 2.217 241 Q HA 0.043 4.384 4.340 0.002 0.000 0.226 241 Q C -0.602 175.608 176.000 0.350 0.000 0.875 241 Q CA 0.177 56.093 55.803 0.189 0.000 0.974 241 Q CB 0.661 29.490 28.738 0.152 0.000 1.079 241 Q HN 0.590 nan 8.270 nan 0.000 0.463 242 Q N -0.125 119.838 119.800 0.271 0.000 2.356 242 Q HA 0.569 4.910 4.340 0.002 0.000 0.270 242 Q C -0.721 175.432 176.000 0.254 0.000 1.058 242 Q CA -0.442 55.500 55.803 0.231 0.000 0.802 242 Q CB 1.833 30.639 28.738 0.114 0.000 1.303 242 Q HN -0.190 nan 8.270 nan 0.000 0.444 243 T N 2.117 116.816 114.554 0.242 0.000 2.881 243 T HA 0.421 4.772 4.350 0.002 0.000 0.290 243 T C -0.524 174.254 174.700 0.130 0.000 1.000 243 T CA -0.728 61.515 62.100 0.238 0.000 0.978 243 T CB 1.077 70.206 68.868 0.435 0.000 0.997 243 T HN 0.373 nan 8.240 nan 0.000 0.443 244 N N 2.212 120.981 118.700 0.114 0.000 2.487 244 N HA 0.665 5.406 4.740 0.002 0.000 0.292 244 N C -0.890 174.685 175.510 0.108 0.000 1.108 244 N CA -0.471 52.635 53.050 0.093 0.000 0.956 244 N CB 1.857 40.388 38.487 0.074 0.000 1.176 244 N HN 0.634 nan 8.380 nan 0.000 0.484 245 I N 0.267 120.911 120.570 0.123 0.000 2.692 245 I HA 0.244 4.415 4.170 0.002 0.000 0.293 245 I C -1.519 174.710 176.117 0.186 0.000 1.200 245 I CA -0.672 60.709 61.300 0.136 0.000 1.036 245 I CB 1.997 40.064 38.000 0.111 0.000 1.258 245 I HN 0.250 nan 8.210 nan 0.000 0.421 246 D N 6.752 127.251 120.400 0.164 0.000 2.217 246 D HA 0.456 5.097 4.640 0.002 0.000 0.243 246 D C -0.877 175.555 176.300 0.219 0.000 1.054 246 D CA -0.091 54.020 54.000 0.184 0.000 0.838 246 D CB 2.751 43.624 40.800 0.122 0.000 1.162 246 D HN 0.131 nan 8.370 nan 0.000 0.472 247 V N 3.192 123.285 119.914 0.298 0.000 2.448 247 V HA 0.422 4.543 4.120 0.002 0.000 0.295 247 V C -0.180 176.109 176.094 0.325 0.000 1.025 247 V CA -0.732 61.760 62.300 0.320 0.000 0.859 247 V CB 1.544 33.594 31.823 0.378 0.000 0.988 247 V HN 0.329 nan 8.190 nan 0.000 0.431 248 I N 5.139 125.899 120.570 0.316 0.000 2.436 248 I HA 0.493 4.664 4.170 0.002 0.000 0.289 248 I C -0.937 175.421 176.117 0.402 0.000 1.010 248 I CA -0.443 61.038 61.300 0.303 0.000 1.098 248 I CB 1.567 39.681 38.000 0.189 0.000 1.266 248 I HN 0.387 nan 8.210 nan 0.000 0.434 249 Y N 4.232 124.619 120.300 0.144 0.000 2.360 249 Y HA 0.650 5.201 4.550 0.002 0.000 0.337 249 Y C 0.157 176.146 175.900 0.149 0.000 1.039 249 Y CA -0.852 57.349 58.100 0.168 0.000 1.109 249 Y CB 1.565 40.112 38.460 0.145 0.000 1.201 249 Y HN 0.517 nan 8.280 nan 0.000 0.458 250 E N 2.107 122.465 120.200 0.263 0.000 2.367 250 E HA 0.538 4.888 4.350 0.002 0.000 0.273 250 E C -1.306 175.405 176.600 0.185 0.000 0.903 250 E CA -1.249 55.265 56.400 0.190 0.000 0.764 250 E CB 3.150 32.927 29.700 0.129 0.000 1.252 250 E HN 0.443 nan 8.360 nan 0.000 0.446 251 R N 1.910 122.477 120.500 0.111 0.000 2.502 251 R HA 0.448 4.788 4.340 0.002 0.000 0.300 251 R C -1.745 174.529 176.300 -0.044 0.000 0.984 251 R CA -0.477 55.632 56.100 0.015 0.000 0.882 251 R CB 1.402 31.733 30.300 0.051 0.000 1.180 251 R HN 0.262 nan 8.270 nan 0.000 0.444 252 V N 5.117 124.958 119.914 -0.122 0.000 2.435 252 V HA 0.530 4.651 4.120 0.002 0.000 0.290 252 V C 0.029 176.003 176.094 -0.199 0.000 1.030 252 V CA -0.671 61.561 62.300 -0.113 0.000 0.881 252 V CB 1.603 33.361 31.823 -0.108 0.000 0.983 252 V HN 0.734 nan 8.190 nan 0.000 0.445 253 R N 2.409 122.830 120.500 -0.133 0.000 2.637 253 R HA 0.570 4.911 4.340 0.002 0.000 0.291 253 R C -1.358 174.785 176.300 -0.262 0.000 0.963 253 R CA -0.870 55.111 56.100 -0.198 0.000 0.901 253 R CB 1.909 32.213 30.300 0.007 0.000 1.160 253 R HN 0.629 nan 8.270 nan 0.000 0.457 254 D N 0.232 120.237 120.400 -0.658 0.000 2.387 254 D HA 0.151 4.792 4.640 0.002 0.000 0.255 254 D C -0.885 175.298 176.300 -0.195 0.000 1.081 254 D CA -0.102 53.562 54.000 -0.561 0.000 0.994 254 D CB 1.077 41.355 40.800 -0.870 0.000 1.127 254 D HN 0.307 nan 8.370 nan 0.000 0.513 255 D N 0.242 120.650 120.400 0.015 0.000 2.462 255 D HA 0.124 4.765 4.640 0.002 0.000 0.245 255 D C -1.624 174.934 176.300 0.430 0.000 1.122 255 D CA -0.566 53.576 54.000 0.237 0.000 0.864 255 D CB 0.012 40.792 40.800 -0.033 0.000 1.098 255 D HN 0.239 nan 8.370 nan 0.000 0.541 256 Y N 3.215 123.800 120.300 0.474 0.000 2.367 256 Y HA 0.372 4.923 4.550 0.001 0.000 0.342 256 Y C -0.487 175.667 175.900 0.424 0.000 0.979 256 Y CA -0.350 58.021 58.100 0.451 0.000 1.161 256 Y CB 0.716 39.467 38.460 0.485 0.000 1.155 256 Y HN 0.268 nan 8.280 nan 0.000 0.503 257 Q N 6.413 126.196 119.800 -0.029 0.000 2.342 257 Q HA 0.580 4.921 4.340 0.002 0.000 0.267 257 Q C -1.434 174.548 176.000 -0.030 0.000 1.038 257 Q CA -0.986 54.882 55.803 0.108 0.000 0.832 257 Q CB 2.913 31.749 28.738 0.164 0.000 1.323 257 Q HN 0.696 nan 8.270 nan 0.000 0.448 258 L N 2.862 124.166 121.223 0.136 0.000 2.346 258 L HA 0.592 4.933 4.340 0.002 0.000 0.274 258 L C -0.623 176.471 176.870 0.373 0.000 1.007 258 L CA -0.906 54.002 54.840 0.113 0.000 0.818 258 L CB 1.548 43.475 42.059 -0.220 0.000 1.284 258 L HN 0.719 nan 8.230 nan 0.000 0.424 259 H N 0.879 120.170 119.070 0.369 0.000 2.974 259 H HA 0.161 4.718 4.556 0.002 0.000 0.366 259 H C -2.009 173.488 175.328 0.282 0.000 1.155 259 H CA -0.865 55.399 56.048 0.361 0.000 1.186 259 H CB 1.397 31.260 29.762 0.169 0.000 1.799 259 H HN 0.751 nan 8.280 nan 0.000 0.541 260 W N 6.150 127.295 121.300 -0.258 0.000 2.322 260 W HA 0.128 4.789 4.660 0.001 0.000 0.307 260 W C 0.342 176.627 176.519 -0.390 0.000 1.220 260 W CA 0.400 57.300 57.345 -0.741 0.000 1.210 260 W CB 1.578 30.461 29.460 -0.962 0.000 1.223 260 W HN 0.943 nan 8.180 nan 0.000 0.511 261 T N 0.221 114.220 114.554 -0.925 0.000 2.732 261 T HA -0.128 4.223 4.350 0.002 0.000 0.261 261 T C 1.310 175.699 174.700 -0.518 0.000 1.040 261 T CA 2.293 64.045 62.100 -0.580 0.000 1.145 261 T CB -0.175 68.338 68.868 -0.590 0.000 0.866 261 T HN 0.732 nan 8.240 nan 0.000 0.427 262 S N -1.137 113.977 115.700 -0.977 0.000 4.058 262 S HA -0.066 4.405 4.470 0.002 0.000 0.080 262 S C 1.269 175.664 174.600 -0.340 0.000 0.810 262 S CA 0.671 58.679 58.200 -0.320 0.000 1.288 262 S CB -1.333 61.794 63.200 -0.122 0.000 0.718 262 S HN 0.869 nan 8.310 nan 0.000 0.739 263 T N 0.199 114.252 114.554 -0.835 0.000 2.969 263 T HA 0.422 4.772 4.350 0.002 0.000 0.258 263 T C 0.182 174.333 174.700 -0.916 0.000 0.962 263 T CA 0.577 62.337 62.100 -0.568 0.000 0.903 263 T CB -0.035 68.628 68.868 -0.340 0.000 1.177 263 T HN 0.906 nan 8.240 nan 0.000 0.511 264 N N -0.928 116.854 118.700 -1.531 0.000 3.227 264 N HA 0.178 4.919 4.740 0.002 0.000 0.241 264 N C -1.884 172.939 175.510 -1.144 0.000 1.480 264 N CA -0.820 51.539 53.050 -1.151 0.000 0.886 264 N CB 0.355 38.568 38.487 -0.457 0.000 1.406 264 N HN 0.228 nan 8.380 nan 0.000 0.514 265 W N 0.458 121.572 121.300 -0.311 0.000 2.303 265 W HA 0.523 5.184 4.660 0.002 0.000 0.334 265 W C 0.622 176.996 176.519 -0.243 0.000 1.197 265 W CA -0.179 57.056 57.345 -0.182 0.000 1.262 265 W CB 0.945 30.409 29.460 0.006 0.000 1.153 265 W HN 0.385 nan 8.180 nan 0.000 0.596 266 K N 1.465 121.820 120.400 -0.077 0.000 2.535 266 K HA 0.596 4.917 4.320 0.002 0.000 0.250 266 K C -0.396 176.185 176.600 -0.031 0.000 0.948 266 K CA -0.609 55.573 56.287 -0.174 0.000 0.796 266 K CB 1.350 33.617 32.500 -0.389 0.000 1.216 266 K HN 0.645 nan 8.250 nan 0.000 0.432 267 G N 1.079 109.859 108.800 -0.034 0.000 2.432 267 G HA2 0.608 4.569 3.960 0.002 0.000 0.331 267 G HA3 0.608 4.569 3.960 0.002 0.000 0.331 267 G C -0.899 174.005 174.900 0.006 0.000 1.170 267 G CA -0.568 44.464 45.100 -0.114 0.000 0.943 267 G HN 0.541 nan 8.290 nan 0.000 0.483 268 T N -1.472 113.058 114.554 -0.040 0.000 2.912 268 T HA 0.595 4.946 4.350 0.002 0.000 0.299 268 T C -0.968 173.814 174.700 0.137 0.000 1.052 268 T CA -1.006 61.214 62.100 0.200 0.000 0.996 268 T CB 2.189 71.194 68.868 0.228 0.000 1.070 268 T HN 0.490 nan 8.240 nan 0.000 0.465 269 N N 0.694 119.561 118.700 0.278 0.000 2.314 269 N HA 0.548 5.289 4.740 0.002 0.000 0.294 269 N C -1.281 174.354 175.510 0.209 0.000 1.029 269 N CA -0.376 52.881 53.050 0.345 0.000 0.845 269 N CB 2.000 40.776 38.487 0.482 0.000 1.321 269 N HN 0.717 nan 8.380 nan 0.000 0.481 270 T N 3.045 117.687 114.554 0.146 0.000 2.756 270 T HA 0.315 4.666 4.350 0.002 0.000 0.290 270 T C -0.256 174.417 174.700 -0.045 0.000 0.985 270 T CA -0.588 61.521 62.100 0.016 0.000 0.955 270 T CB 0.457 69.289 68.868 -0.061 0.000 0.930 270 T HN 0.337 nan 8.240 nan 0.000 0.451 271 K N 2.481 122.852 120.400 -0.048 0.000 2.326 271 K HA 0.165 4.486 4.320 0.002 0.000 0.275 271 K C -0.092 176.410 176.600 -0.164 0.000 1.018 271 K CA -0.534 55.698 56.287 -0.092 0.000 0.962 271 K CB 0.317 32.793 32.500 -0.040 0.000 0.953 271 K HN 0.544 nan 8.250 nan 0.000 0.475 272 D N 1.839 122.119 120.400 -0.201 0.000 2.686 272 D HA -0.190 4.451 4.640 0.002 0.000 0.235 272 D C 0.733 176.874 176.300 -0.265 0.000 1.160 272 D CA 0.738 54.619 54.000 -0.198 0.000 0.645 272 D CB -0.402 40.319 40.800 -0.132 0.000 1.039 272 D HN 0.480 nan 8.370 nan 0.000 0.423 273 K N -0.973 119.178 120.400 -0.414 0.000 2.097 273 K HA -0.064 4.257 4.320 0.002 0.000 0.205 273 K C 0.432 176.539 176.600 -0.821 0.000 1.050 273 K CA 1.118 56.942 56.287 -0.772 0.000 0.938 273 K CB 0.276 31.980 32.500 -1.326 0.000 0.718 273 K HN 0.423 nan 8.250 nan 0.000 0.442 274 W N -0.033 121.167 121.300 -0.166 0.000 2.950 274 W HA 0.291 4.952 4.660 0.001 0.000 0.340 274 W C -0.867 175.576 176.519 -0.127 0.000 1.139 274 W CA -0.653 56.608 57.345 -0.140 0.000 1.188 274 W CB 1.296 30.656 29.460 -0.166 0.000 1.426 274 W HN -0.343 nan 8.180 nan 0.000 0.531 275 T N 1.948 116.588 114.554 0.143 0.000 2.937 275 T HA 0.194 4.545 4.350 0.002 0.000 0.297 275 T C -0.978 173.763 174.700 0.068 0.000 0.991 275 T CA -0.578 61.561 62.100 0.065 0.000 0.990 275 T CB 1.572 70.458 68.868 0.029 0.000 0.991 275 T HN 0.072 nan 8.240 nan 0.000 0.440 276 D N 2.888 123.320 120.400 0.053 0.000 2.373 276 D HA 0.261 4.902 4.640 0.002 0.000 0.227 276 D C 0.075 176.416 176.300 0.067 0.000 1.091 276 D CA -0.389 53.640 54.000 0.048 0.000 0.840 276 D CB 1.489 42.310 40.800 0.035 0.000 1.060 276 D HN 0.292 nan 8.370 nan 0.000 0.502 277 R N 1.223 121.760 120.500 0.061 0.000 2.343 277 R HA 0.389 4.730 4.340 0.002 0.000 0.320 277 R C -0.960 175.383 176.300 0.071 0.000 0.956 277 R CA -0.501 55.646 56.100 0.077 0.000 0.836 277 R CB 1.111 31.449 30.300 0.064 0.000 1.151 277 R HN 0.246 nan 8.270 nan 0.000 0.450 278 S N 2.671 118.433 115.700 0.103 0.000 2.669 278 S HA 0.303 4.774 4.470 0.002 0.000 0.315 278 S C -1.137 173.524 174.600 0.102 0.000 1.106 278 S CA -0.439 57.805 58.200 0.072 0.000 1.107 278 S CB 1.258 64.487 63.200 0.048 0.000 0.990 278 S HN 0.587 nan 8.310 nan 0.000 0.471 279 S N 3.416 119.157 115.700 0.068 0.000 2.537 279 S HA 0.674 5.145 4.470 0.002 0.000 0.301 279 S C -0.974 173.648 174.600 0.037 0.000 1.092 279 S CA -0.495 57.756 58.200 0.084 0.000 1.048 279 S CB 1.418 64.662 63.200 0.074 0.000 1.053 279 S HN 0.841 nan 8.310 nan 0.000 0.501 280 E N 1.447 121.680 120.200 0.055 0.000 2.321 280 E HA 0.420 4.771 4.350 0.002 0.000 0.278 280 E C -1.358 175.201 176.600 -0.068 0.000 0.902 280 E CA -0.795 55.567 56.400 -0.064 0.000 0.758 280 E CB 1.254 30.861 29.700 -0.155 0.000 1.213 280 E HN 0.509 nan 8.360 nan 0.000 0.426 281 R N 3.173 123.578 120.500 -0.158 0.000 2.297 281 R HA 0.354 4.695 4.340 0.002 0.000 0.308 281 R C -1.910 174.239 176.300 -0.250 0.000 1.029 281 R CA 0.087 56.135 56.100 -0.088 0.000 0.929 281 R CB 0.308 30.579 30.300 -0.048 0.000 1.046 281 R HN 0.417 nan 8.270 nan 0.000 0.461 282 Y N 2.416 122.715 120.300 -0.002 0.000 2.509 282 Y HA 0.474 5.025 4.550 0.002 0.000 0.341 282 Y C 0.151 176.028 175.900 -0.037 0.000 1.038 282 Y CA -0.846 57.237 58.100 -0.028 0.000 1.089 282 Y CB 1.796 40.231 38.460 -0.043 0.000 1.241 282 Y HN 0.242 nan 8.280 nan 0.000 0.468 283 K N 3.141 123.597 120.400 0.093 0.000 2.274 283 K HA 0.509 4.830 4.320 0.002 0.000 0.262 283 K C -1.404 175.177 176.600 -0.031 0.000 0.961 283 K CA -0.438 55.866 56.287 0.028 0.000 0.833 283 K CB 1.054 33.557 32.500 0.005 0.000 1.102 283 K HN 0.709 nan 8.250 nan 0.000 0.436 284 I N 2.885 123.414 120.570 -0.069 0.000 2.330 284 I HA 0.132 4.303 4.170 0.002 0.000 0.289 284 I C -0.028 175.964 176.117 -0.209 0.000 1.001 284 I CA -0.560 60.616 61.300 -0.206 0.000 1.193 284 I CB 1.459 39.239 38.000 -0.367 0.000 1.345 284 I HN 0.338 nan 8.210 nan 0.000 0.461 285 D N 6.039 126.308 120.400 -0.217 0.000 2.454 285 D HA 0.144 4.785 4.640 0.002 0.000 0.225 285 D C 0.346 176.477 176.300 -0.281 0.000 1.081 285 D CA -0.440 53.463 54.000 -0.162 0.000 0.864 285 D CB 0.768 41.491 40.800 -0.129 0.000 1.040 285 D HN 0.390 nan 8.370 nan 0.000 0.517 286 W N 2.375 123.653 121.300 -0.035 0.000 2.525 286 W HA 0.022 4.683 4.660 0.002 0.000 0.259 286 W C 1.914 178.345 176.519 -0.147 0.000 1.253 286 W CA 0.098 57.416 57.345 -0.045 0.000 1.262 286 W CB 0.311 29.813 29.460 0.070 0.000 1.122 286 W HN 0.482 nan 8.180 nan 0.000 0.607 287 E N 0.182 120.419 120.200 0.061 0.000 2.075 287 E HA -0.068 4.283 4.350 0.002 0.000 0.190 287 E C 1.804 178.347 176.600 -0.095 0.000 0.969 287 E CA 0.748 57.150 56.400 0.003 0.000 0.815 287 E CB -0.129 29.587 29.700 0.026 0.000 0.776 287 E HN 0.195 nan 8.360 nan 0.000 0.457 288 K N 0.768 121.078 120.400 -0.149 0.000 2.418 288 K HA 0.005 4.326 4.320 0.002 0.000 0.195 288 K C -0.381 176.029 176.600 -0.317 0.000 1.035 288 K CA 0.216 56.400 56.287 -0.173 0.000 1.003 288 K CB 0.238 32.661 32.500 -0.129 0.000 0.793 288 K HN 0.063 nan 8.250 nan 0.000 0.494 289 E N 1.688 121.520 120.200 -0.614 0.000 2.240 289 E HA -0.216 4.135 4.350 0.002 0.000 0.194 289 E C -0.939 175.106 176.600 -0.925 0.000 1.385 289 E CA 0.727 56.331 56.400 -1.327 0.000 0.686 289 E CB -1.341 27.921 29.700 -0.729 0.000 1.125 289 E HN 0.546 nan 8.360 nan 0.000 0.359 290 E N -0.075 119.708 120.200 -0.695 0.000 2.390 290 E HA 0.656 5.006 4.350 0.002 0.000 0.277 290 E C -0.728 175.752 176.600 -0.201 0.000 0.939 290 E CA -1.025 55.286 56.400 -0.148 0.000 0.769 290 E CB 1.694 31.355 29.700 -0.064 0.000 1.251 290 E HN 0.050 nan 8.360 nan 0.000 0.450 291 M N 1.946 121.281 119.600 -0.441 0.000 2.393 291 M HA 0.434 4.915 4.480 0.002 0.000 0.316 291 M C -1.016 175.208 176.300 -0.126 0.000 1.087 291 M CA -0.446 54.590 55.300 -0.441 0.000 0.937 291 M CB 2.406 34.444 32.600 -0.937 0.000 1.668 291 M HN 0.890 nan 8.290 nan 0.000 0.438 292 T N -0.309 114.241 114.554 -0.007 0.000 2.883 292 T HA 0.723 5.074 4.350 0.002 0.000 0.296 292 T C -0.998 173.736 174.700 0.056 0.000 1.117 292 T CA -0.973 61.157 62.100 0.050 0.000 1.006 292 T CB 1.995 70.870 68.868 0.011 0.000 1.191 292 T HN 0.768 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.690 118.700 -0.017 0.000 1.763 293 N HA 0.000 4.741 4.740 0.002 0.000 0.220 293 N CA 0.000 52.938 53.050 -0.187 0.000 0.885 293 N CB 0.000 38.246 38.487 -0.402 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667