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 2zp1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEFEMIKRN TSEIISEEEL REVLKKDEKS AYIGFEPSGK IHLGHYLQIK DATA SEQUENCE KMIDLQNAGF DIIILLADLA AYLNQKGELD EIRKIGDYNK KVFEAMGLKA DATA SEQUENCE KYVYGSEFQL DKDYTLNVYR LALKTTLKRA RRSMELIARE DENPKVAEVI DATA SEQUENCE YPIMQVNTSH YLGVDVAVGG MEQRKIHMLA RELLPKKVVC IHNPVLTGLD DATA SEQUENCE GEGKMSSSKG NFIAVDDSPE EIRAKIKKAY CPAGVVEGNP IMEIAKYFLE DATA SEQUENCE YPLTIKRPEK FGGDLTVNSY EELESLFKNK ELHPMYLKNA VAEELIKILE DATA SEQUENCE PIRKRLLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 2.653 123.094 120.400 0.068 0.000 2.398 2 D HA 0.148 4.795 4.640 0.011 0.000 0.264 2 D C 0.572 176.923 176.300 0.086 0.000 1.263 2 D CA 0.104 54.150 54.000 0.077 0.000 1.037 2 D CB 0.512 41.367 40.800 0.093 0.000 1.101 2 D HN 0.651 nan 8.370 nan 0.000 0.551 3 E N -1.202 119.057 120.200 0.098 0.000 2.051 3 E HA -0.122 4.234 4.350 0.011 0.000 0.192 3 E C 1.819 178.483 176.600 0.106 0.000 0.991 3 E CA 0.685 57.143 56.400 0.096 0.000 0.799 3 E CB -0.348 29.419 29.700 0.110 0.000 0.748 3 E HN 0.464 nan 8.360 nan 0.000 0.449 4 F N 2.461 122.429 119.950 0.030 0.000 2.095 4 F HA -0.233 4.300 4.527 0.010 0.000 0.298 4 F C 2.163 177.967 175.800 0.006 0.000 1.104 4 F CA 1.532 59.545 58.000 0.022 0.000 1.232 4 F CB 0.094 39.103 39.000 0.016 0.000 0.987 4 F HN -0.115 nan 8.300 nan 0.000 0.475 5 E N 0.179 120.439 120.200 0.100 0.000 2.150 5 E HA -0.243 4.113 4.350 0.011 0.000 0.193 5 E C 2.278 178.815 176.600 -0.104 0.000 0.985 5 E CA 1.355 57.741 56.400 -0.023 0.000 0.814 5 E CB -0.613 29.148 29.700 0.101 0.000 0.752 5 E HN 0.595 nan 8.360 nan 0.000 0.466 6 M N 0.260 119.823 119.600 -0.061 0.000 2.175 6 M HA -0.118 4.368 4.480 0.011 0.000 0.264 6 M C 2.023 178.249 176.300 -0.123 0.000 1.063 6 M CA 1.326 56.587 55.300 -0.065 0.000 1.119 6 M CB -0.009 32.578 32.600 -0.023 0.000 1.377 6 M HN -0.004 nan 8.290 nan 0.000 0.415 7 I N 0.287 120.752 120.570 -0.174 0.000 2.252 7 I HA -0.270 3.906 4.170 0.011 0.000 0.245 7 I C 2.465 178.406 176.117 -0.293 0.000 1.102 7 I CA 1.255 62.417 61.300 -0.228 0.000 1.385 7 I CB -0.449 37.407 38.000 -0.239 0.000 1.064 7 I HN 0.353 nan 8.210 nan 0.000 0.414 8 K N 1.567 121.720 120.400 -0.412 0.000 2.211 8 K HA -0.127 4.199 4.320 0.011 0.000 0.203 8 K C 1.275 177.754 176.600 -0.201 0.000 1.050 8 K CA 0.320 56.382 56.287 -0.375 0.000 0.945 8 K CB 0.006 32.189 32.500 -0.529 0.000 0.732 8 K HN 0.058 nan 8.250 nan 0.000 0.451 9 R N 1.553 121.959 120.500 -0.157 0.000 2.494 9 R HA -0.130 4.217 4.340 0.011 0.000 0.291 9 R C -0.536 175.718 176.300 -0.078 0.000 0.953 9 R CA 0.734 56.776 56.100 -0.096 0.000 1.098 9 R CB -0.035 30.218 30.300 -0.079 0.000 0.911 9 R HN 0.382 nan 8.270 nan 0.000 0.407 10 N N 0.932 119.612 118.700 -0.033 0.000 2.741 10 N HA -0.174 4.572 4.740 0.011 0.000 0.251 10 N C -0.678 174.838 175.510 0.010 0.000 1.112 10 N CA 1.776 54.860 53.050 0.057 0.000 0.750 10 N CB -1.361 37.199 38.487 0.121 0.000 1.119 10 N HN 0.837 nan 8.380 nan 0.000 0.561 11 T N -4.640 109.886 114.554 -0.046 0.000 2.934 11 T HA 0.595 4.951 4.350 0.011 0.000 0.283 11 T C 1.294 175.980 174.700 -0.024 0.000 1.005 11 T CA -0.244 61.815 62.100 -0.069 0.000 1.041 11 T CB 2.012 70.814 68.868 -0.110 0.000 1.042 11 T HN -0.053 nan 8.240 nan 0.000 0.505 12 S N 0.906 116.601 115.700 -0.009 0.000 2.421 12 S HA 0.135 4.611 4.470 0.011 0.000 0.224 12 S C 0.517 175.136 174.600 0.031 0.000 1.035 12 S CA 0.448 58.662 58.200 0.023 0.000 0.953 12 S CB -0.356 62.865 63.200 0.034 0.000 0.810 12 S HN 0.933 nan 8.310 nan 0.000 0.497 13 E N -0.587 119.628 120.200 0.025 0.000 2.401 13 E HA 0.521 4.877 4.350 0.011 0.000 0.280 13 E C -1.817 174.741 176.600 -0.071 0.000 1.039 13 E CA -0.757 55.650 56.400 0.012 0.000 0.814 13 E CB 0.840 30.584 29.700 0.074 0.000 1.275 13 E HN 0.073 nan 8.360 nan 0.000 0.448 14 I N 2.292 122.821 120.570 -0.068 0.000 2.478 14 I HA 0.377 4.553 4.170 0.011 0.000 0.287 14 I C -0.753 175.325 176.117 -0.064 0.000 1.042 14 I CA -0.847 60.388 61.300 -0.110 0.000 1.067 14 I CB 1.647 39.604 38.000 -0.072 0.000 1.233 14 I HN 0.484 nan 8.210 nan 0.000 0.431 15 I N 6.023 126.525 120.570 -0.113 0.000 2.388 15 I HA 0.295 4.472 4.170 0.011 0.000 0.281 15 I C 0.113 176.205 176.117 -0.041 0.000 1.046 15 I CA -0.153 61.117 61.300 -0.052 0.000 1.187 15 I CB 1.037 39.013 38.000 -0.041 0.000 1.351 15 I HN 0.561 nan 8.210 nan 0.000 0.472 16 S N 2.875 118.574 115.700 -0.001 0.000 2.638 16 S HA 0.444 4.921 4.470 0.011 0.000 0.302 16 S C 0.641 175.280 174.600 0.065 0.000 1.096 16 S CA -0.806 57.409 58.200 0.025 0.000 0.953 16 S CB 2.288 65.503 63.200 0.025 0.000 1.107 16 S HN 0.570 nan 8.310 nan 0.000 0.503 17 E N 0.459 120.723 120.200 0.107 0.000 2.077 17 E HA -0.198 4.158 4.350 0.011 0.000 0.193 17 E C 1.630 178.294 176.600 0.107 0.000 0.989 17 E CA 1.457 57.989 56.400 0.219 0.000 0.800 17 E CB -0.143 29.714 29.700 0.263 0.000 0.746 17 E HN 0.811 nan 8.360 nan 0.000 0.452 18 E N 1.647 121.864 120.200 0.028 0.000 2.085 18 E HA -0.222 4.134 4.350 0.011 0.000 0.194 18 E C 1.638 178.247 176.600 0.015 0.000 0.994 18 E CA 1.594 57.988 56.400 -0.011 0.000 0.801 18 E CB -0.054 29.637 29.700 -0.015 0.000 0.743 18 E HN 0.275 nan 8.360 nan 0.000 0.453 19 E N 0.121 120.341 120.200 0.034 0.000 2.110 19 E HA -0.141 4.216 4.350 0.011 0.000 0.193 19 E C 2.219 178.859 176.600 0.067 0.000 0.988 19 E CA 0.919 57.341 56.400 0.037 0.000 0.804 19 E CB -0.216 29.501 29.700 0.028 0.000 0.745 19 E HN 0.305 nan 8.360 nan 0.000 0.458 20 L N 0.849 122.139 121.223 0.111 0.000 2.046 20 L HA -0.202 4.144 4.340 0.011 0.000 0.208 20 L C 2.462 179.440 176.870 0.181 0.000 1.077 20 L CA 1.290 56.234 54.840 0.173 0.000 0.747 20 L CB -0.114 42.093 42.059 0.247 0.000 0.896 20 L HN 0.116 nan 8.230 nan 0.000 0.432 21 R N -0.264 120.315 120.500 0.131 0.000 2.091 21 R HA -0.204 4.142 4.340 0.011 0.000 0.238 21 R C 2.030 178.348 176.300 0.030 0.000 1.136 21 R CA 1.695 57.825 56.100 0.049 0.000 0.959 21 R CB -0.263 29.984 30.300 -0.089 0.000 0.856 21 R HN 0.535 nan 8.270 nan 0.000 0.437 22 E N 0.081 120.294 120.200 0.022 0.000 2.106 22 E HA -0.133 4.223 4.350 0.011 0.000 0.192 22 E C 2.066 178.671 176.600 0.008 0.000 0.984 22 E CA 1.165 57.569 56.400 0.006 0.000 0.806 22 E CB 0.038 29.740 29.700 0.003 0.000 0.750 22 E HN 0.110 nan 8.360 nan 0.000 0.458 23 V N 1.699 121.635 119.914 0.037 0.000 2.343 23 V HA -0.242 3.884 4.120 0.011 0.000 0.247 23 V C 2.303 178.374 176.094 -0.038 0.000 1.051 23 V CA 1.378 63.691 62.300 0.021 0.000 1.036 23 V CB -0.413 31.475 31.823 0.109 0.000 0.654 23 V HN 0.279 nan 8.190 nan 0.000 0.451 24 L N -0.409 120.827 121.223 0.022 0.000 2.187 24 L HA -0.202 4.144 4.340 0.011 0.000 0.213 24 L C 2.475 179.312 176.870 -0.056 0.000 1.100 24 L CA 1.480 56.312 54.840 -0.012 0.000 0.765 24 L CB -0.615 41.504 42.059 0.101 0.000 0.904 24 L HN 0.349 nan 8.230 nan 0.000 0.437 25 K N 0.229 120.605 120.400 -0.040 0.000 2.211 25 K HA -0.059 4.267 4.320 0.011 0.000 0.203 25 K C 0.501 177.061 176.600 -0.068 0.000 1.050 25 K CA 0.641 56.902 56.287 -0.044 0.000 0.945 25 K CB -0.031 32.450 32.500 -0.032 0.000 0.732 25 K HN 0.324 nan 8.250 nan 0.000 0.451 26 K N 1.466 121.810 120.400 -0.093 0.000 2.355 26 K HA -0.013 4.313 4.320 0.011 0.000 0.270 26 K C 0.117 176.639 176.600 -0.129 0.000 1.003 26 K CA -0.198 56.026 56.287 -0.105 0.000 0.957 26 K CB 0.621 33.050 32.500 -0.117 0.000 0.939 26 K HN -0.058 nan 8.250 nan 0.000 0.482 27 D N 1.861 122.200 120.400 -0.102 0.000 2.123 27 D HA -0.076 4.570 4.640 0.011 0.000 0.200 27 D C -0.235 175.989 176.300 -0.126 0.000 0.976 27 D CA 1.420 55.361 54.000 -0.098 0.000 0.831 27 D CB 0.204 40.963 40.800 -0.069 0.000 0.974 27 D HN 0.494 nan 8.370 nan 0.000 0.469 28 E N 0.882 121.007 120.200 -0.125 0.000 2.129 28 E HA 0.340 4.696 4.350 0.011 0.000 0.268 28 E C -0.064 176.434 176.600 -0.169 0.000 0.900 28 E CA -0.630 55.692 56.400 -0.130 0.000 0.755 28 E CB 1.586 31.234 29.700 -0.087 0.000 1.117 28 E HN 0.015 nan 8.360 nan 0.000 0.410 29 K N 0.319 120.577 120.400 -0.237 0.000 2.532 29 K HA 0.746 5.073 4.320 0.011 0.000 0.265 29 K C -1.043 175.503 176.600 -0.089 0.000 0.948 29 K CA -0.937 55.194 56.287 -0.261 0.000 0.842 29 K CB 1.876 33.997 32.500 -0.632 0.000 1.392 29 K HN 0.462 nan 8.250 nan 0.000 0.436 30 S N -0.178 115.597 115.700 0.125 0.000 2.599 30 S HA 0.894 5.370 4.470 0.011 0.000 0.287 30 S C -1.056 173.741 174.600 0.327 0.000 1.105 30 S CA -0.818 57.520 58.200 0.230 0.000 0.899 30 S CB 1.966 65.213 63.200 0.078 0.000 1.100 30 S HN 1.007 nan 8.310 nan 0.000 0.482 31 A N 1.153 124.102 122.820 0.215 0.000 2.515 31 A HA 0.842 5.168 4.320 0.011 0.000 0.298 31 A C -1.279 176.357 177.584 0.086 0.000 1.059 31 A CA -0.906 51.172 52.037 0.068 0.000 0.698 31 A CB 1.107 19.983 19.000 -0.207 0.000 1.289 31 A HN 1.695 nan 8.150 nan 0.000 0.404 32 Y N 0.475 120.719 120.300 -0.094 0.000 2.609 32 Y HA 0.868 5.426 4.550 0.013 0.000 0.342 32 Y C -1.162 174.658 175.900 -0.134 0.000 1.058 32 Y CA -1.342 56.698 58.100 -0.100 0.000 1.055 32 Y CB 1.549 39.979 38.460 -0.049 0.000 1.292 32 Y HN 0.854 nan 8.280 nan 0.000 0.476 33 I N 1.752 121.987 120.570 -0.559 0.000 2.752 33 I HA 0.796 4.973 4.170 0.011 0.000 0.295 33 I C -1.089 174.648 176.117 -0.632 0.000 1.219 33 I CA -0.828 59.980 61.300 -0.821 0.000 1.030 33 I CB 2.271 39.880 38.000 -0.652 0.000 1.259 33 I HN 1.024 nan 8.210 nan 0.000 0.423 34 G N 5.341 113.762 108.800 -0.632 0.000 2.448 34 G HA2 0.728 4.695 3.960 0.011 0.000 0.324 34 G HA3 0.728 4.695 3.960 0.011 0.000 0.324 34 G C -1.848 172.788 174.900 -0.440 0.000 1.203 34 G CA -0.439 44.502 45.100 -0.266 0.000 0.954 34 G HN 0.415 nan 8.290 nan 0.000 0.480 35 F N -0.077 119.933 119.950 0.101 0.000 2.547 35 F HA 0.339 4.872 4.527 0.010 0.000 0.316 35 F C 0.410 176.295 175.800 0.141 0.000 1.121 35 F CA -0.846 57.239 58.000 0.142 0.000 0.911 35 F CB 2.485 41.617 39.000 0.220 0.000 1.179 35 F HN 0.348 nan 8.300 nan 0.000 0.443 36 E N 3.907 124.312 120.200 0.342 0.000 2.366 36 E HA 0.141 4.498 4.350 0.011 0.000 0.266 36 E C -2.287 174.453 176.600 0.233 0.000 1.015 36 E CA -1.680 54.872 56.400 0.253 0.000 0.906 36 E CB 0.369 30.216 29.700 0.245 0.000 0.979 36 E HN 0.189 nan 8.360 nan 0.000 0.443 37 P HA -0.090 nan 4.420 nan 0.000 0.264 37 P C -0.864 176.477 177.300 0.068 0.000 1.183 37 P CA 0.477 63.633 63.100 0.093 0.000 0.763 37 P CB 0.657 32.416 31.700 0.097 0.000 0.807 38 S N 1.593 117.279 115.700 -0.024 0.000 2.521 38 S HA 0.531 5.008 4.470 0.011 0.000 0.295 38 S C 1.545 176.135 174.600 -0.018 0.000 1.098 38 S CA -0.235 57.953 58.200 -0.021 0.000 0.999 38 S CB 0.940 64.097 63.200 -0.072 0.000 1.034 38 S HN 0.505 nan 8.310 nan 0.000 0.483 39 G N 3.550 112.370 108.800 0.033 0.000 2.442 39 G HA2 -0.011 3.955 3.960 0.011 0.000 0.219 39 G HA3 -0.011 3.955 3.960 0.011 0.000 0.219 39 G C 0.269 175.223 174.900 0.089 0.000 1.141 39 G CA 0.930 46.063 45.100 0.055 0.000 0.763 39 G HN 0.507 nan 8.290 nan 0.000 0.554 40 K N 0.049 120.455 120.400 0.010 0.000 2.324 40 K HA 0.456 4.782 4.320 0.011 0.000 0.253 40 K C -1.051 175.415 176.600 -0.224 0.000 0.932 40 K CA -0.818 55.455 56.287 -0.024 0.000 0.799 40 K CB 2.318 34.821 32.500 0.005 0.000 1.154 40 K HN -0.126 nan 8.250 nan 0.000 0.425 41 I N 4.585 124.996 120.570 -0.264 0.000 2.321 41 I HA 0.187 4.363 4.170 0.011 0.000 0.291 41 I C 0.529 176.559 176.117 -0.145 0.000 0.998 41 I CA -0.435 60.601 61.300 -0.439 0.000 1.227 41 I CB 0.467 38.131 38.000 -0.560 0.000 1.368 41 I HN 0.671 nan 8.210 nan 0.000 0.466 42 H N 4.858 124.014 119.070 0.143 0.000 2.915 42 H HA 0.555 5.118 4.556 0.011 0.000 0.298 42 H C 0.696 176.095 175.328 0.119 0.000 1.516 42 H CA -0.946 55.124 56.048 0.036 0.000 1.480 42 H CB 0.554 30.218 29.762 -0.165 0.000 1.847 42 H HN 0.316 nan 8.280 nan 0.000 0.806 43 L N -0.363 121.062 121.223 0.336 0.000 2.127 43 L HA -0.076 4.271 4.340 0.011 0.000 0.211 43 L C 2.453 179.581 176.870 0.430 0.000 1.089 43 L CA 1.509 56.493 54.840 0.240 0.000 0.757 43 L CB -0.795 41.247 42.059 -0.028 0.000 0.899 43 L HN 0.964 nan 8.230 nan 0.000 0.434 44 G N -0.867 108.234 108.800 0.502 0.000 2.418 44 G HA2 -0.252 3.714 3.960 0.011 0.000 0.217 44 G HA3 -0.252 3.714 3.960 0.011 0.000 0.217 44 G C 1.167 176.139 174.900 0.119 0.000 1.158 44 G CA 0.748 46.019 45.100 0.285 0.000 0.771 44 G HN 0.421 nan 8.290 nan 0.000 0.545 45 H N -1.684 117.418 119.070 0.054 0.000 2.321 45 H HA -0.054 4.508 4.556 0.010 0.000 0.300 45 H C 2.131 177.530 175.328 0.118 0.000 1.087 45 H CA 1.585 57.593 56.048 -0.067 0.000 1.319 45 H CB -0.322 29.248 29.762 -0.320 0.000 1.379 45 H HN 0.440 nan 8.280 nan 0.000 0.501 46 Y N 0.518 120.928 120.300 0.184 0.000 2.165 46 Y HA -0.291 4.265 4.550 0.010 0.000 0.286 46 Y C 2.368 178.417 175.900 0.248 0.000 1.155 46 Y CA 0.527 58.753 58.100 0.210 0.000 1.164 46 Y CB -0.055 38.537 38.460 0.220 0.000 0.978 46 Y HN 0.204 nan 8.280 nan 0.000 0.513 47 L N 0.901 122.282 121.223 0.263 0.000 2.012 47 L HA -0.302 4.044 4.340 0.011 0.000 0.210 47 L C 2.207 179.026 176.870 -0.086 0.000 1.073 47 L CA 1.954 56.771 54.840 -0.038 0.000 0.748 47 L CB -0.769 41.247 42.059 -0.072 0.000 0.891 47 L HN 0.317 nan 8.230 nan 0.000 0.431 48 Q N -0.864 118.950 119.800 0.023 0.000 2.123 48 Q HA -0.131 4.215 4.340 0.011 0.000 0.199 48 Q C 2.203 178.206 176.000 0.006 0.000 0.966 48 Q CA 1.258 57.072 55.803 0.017 0.000 0.845 48 Q CB -0.085 28.733 28.738 0.135 0.000 0.907 48 Q HN 0.496 nan 8.270 nan 0.000 0.439 49 I N 1.354 121.956 120.570 0.054 0.000 2.286 49 I HA -0.230 3.946 4.170 0.011 0.000 0.248 49 I C 2.038 178.147 176.117 -0.013 0.000 1.115 49 I CA 1.388 62.696 61.300 0.014 0.000 1.392 49 I CB -0.695 37.347 38.000 0.069 0.000 1.065 49 I HN 0.172 nan 8.210 nan 0.000 0.418 50 K N 0.666 121.019 120.400 -0.078 0.000 2.063 50 K HA -0.240 4.086 4.320 0.011 0.000 0.208 50 K C 2.120 178.649 176.600 -0.119 0.000 1.048 50 K CA 1.434 57.634 56.287 -0.144 0.000 0.928 50 K CB -0.105 32.211 32.500 -0.306 0.000 0.713 50 K HN -0.029 nan 8.250 nan 0.000 0.442 51 K N 0.607 120.927 120.400 -0.134 0.000 2.097 51 K HA -0.043 4.284 4.320 0.011 0.000 0.205 51 K C 1.844 178.355 176.600 -0.149 0.000 1.050 51 K CA 1.344 57.542 56.287 -0.147 0.000 0.938 51 K CB 0.008 32.411 32.500 -0.162 0.000 0.718 51 K HN -0.010 nan 8.250 nan 0.000 0.442 52 M N 0.093 119.616 119.600 -0.128 0.000 2.175 52 M HA -0.031 4.455 4.480 0.011 0.000 0.264 52 M C 2.130 178.376 176.300 -0.090 0.000 1.063 52 M CA 1.303 56.523 55.300 -0.134 0.000 1.119 52 M CB -0.709 31.821 32.600 -0.117 0.000 1.377 52 M HN 0.111 nan 8.290 nan 0.000 0.415 53 I N 0.265 120.803 120.570 -0.054 0.000 2.286 53 I HA -0.294 3.883 4.170 0.011 0.000 0.248 53 I C 1.931 178.033 176.117 -0.025 0.000 1.115 53 I CA 1.012 62.302 61.300 -0.017 0.000 1.392 53 I CB -0.448 37.559 38.000 0.012 0.000 1.065 53 I HN 0.233 nan 8.210 nan 0.000 0.418 54 D N 0.911 121.276 120.400 -0.059 0.000 2.097 54 D HA -0.154 4.492 4.640 0.011 0.000 0.195 54 D C 2.338 178.608 176.300 -0.049 0.000 0.989 54 D CA 1.316 55.282 54.000 -0.057 0.000 0.827 54 D CB -0.320 40.423 40.800 -0.095 0.000 0.966 54 D HN 0.279 nan 8.370 nan 0.000 0.456 55 L N 0.555 121.705 121.223 -0.122 0.000 2.046 55 L HA -0.208 4.139 4.340 0.011 0.000 0.208 55 L C 2.673 179.602 176.870 0.098 0.000 1.077 55 L CA 1.148 55.888 54.840 -0.167 0.000 0.747 55 L CB -0.388 41.365 42.059 -0.510 0.000 0.896 55 L HN 0.053 nan 8.230 nan 0.000 0.432 56 Q N 0.102 119.933 119.800 0.051 0.000 2.084 56 Q HA -0.221 4.125 4.340 0.011 0.000 0.202 56 Q C 1.909 177.967 176.000 0.097 0.000 0.978 56 Q CA 1.636 57.496 55.803 0.096 0.000 0.844 56 Q CB 0.070 28.836 28.738 0.047 0.000 0.898 56 Q HN 0.487 nan 8.270 nan 0.000 0.426 57 N N 0.148 118.889 118.700 0.068 0.000 2.364 57 N HA -0.100 4.646 4.740 0.011 0.000 0.183 57 N C 0.932 176.489 175.510 0.078 0.000 1.022 57 N CA 1.150 54.236 53.050 0.059 0.000 0.883 57 N CB -0.135 38.375 38.487 0.039 0.000 0.965 57 N HN 0.294 nan 8.380 nan 0.000 0.438 58 A N -0.312 122.586 122.820 0.131 0.000 2.302 58 A HA 0.464 4.790 4.320 0.011 0.000 0.219 58 A C 1.394 179.061 177.584 0.138 0.000 1.243 58 A CA 0.559 52.693 52.037 0.162 0.000 0.856 58 A CB -0.356 18.793 19.000 0.248 0.000 0.893 58 A HN 0.286 nan 8.150 nan 0.000 0.491 59 G N -1.874 106.991 108.800 0.108 0.000 2.157 59 G HA2 -0.232 3.734 3.960 0.011 0.000 0.239 59 G HA3 -0.232 3.734 3.960 0.011 0.000 0.239 59 G C -0.078 174.807 174.900 -0.025 0.000 0.982 59 G CA -0.035 45.070 45.100 0.009 0.000 0.650 59 G HN 0.297 nan 8.290 nan 0.000 0.527 60 F N 1.810 121.749 119.950 -0.018 0.000 2.399 60 F HA 0.434 4.967 4.527 0.010 0.000 0.342 60 F C 0.765 176.550 175.800 -0.025 0.000 1.106 60 F CA -0.567 57.419 58.000 -0.023 0.000 1.196 60 F CB 0.793 39.775 39.000 -0.030 0.000 1.163 60 F HN -0.058 nan 8.300 nan 0.000 0.547 61 D N 3.609 124.100 120.400 0.151 0.000 2.264 61 D HA 0.244 4.890 4.640 0.011 0.000 0.250 61 D C -0.170 176.184 176.300 0.089 0.000 1.113 61 D CA 0.049 54.095 54.000 0.077 0.000 0.871 61 D CB 1.464 42.282 40.800 0.029 0.000 1.167 61 D HN 0.069 nan 8.370 nan 0.000 0.447 62 I N 3.131 123.721 120.570 0.032 0.000 2.412 62 I HA 0.393 4.569 4.170 0.011 0.000 0.296 62 I C 0.478 176.558 176.117 -0.061 0.000 0.987 62 I CA -0.618 60.674 61.300 -0.014 0.000 1.180 62 I CB 1.307 39.274 38.000 -0.055 0.000 1.340 62 I HN 0.176 nan 8.210 nan 0.000 0.455 63 I N 6.020 126.568 120.570 -0.037 0.000 2.465 63 I HA 0.398 4.574 4.170 0.011 0.000 0.291 63 I C -0.590 175.500 176.117 -0.044 0.000 1.014 63 I CA -0.625 60.647 61.300 -0.047 0.000 1.093 63 I CB 2.338 40.352 38.000 0.024 0.000 1.267 63 I HN 0.204 nan 8.210 nan 0.000 0.431 64 I N 6.784 127.260 120.570 -0.156 0.000 2.355 64 I HA 0.283 4.459 4.170 0.011 0.000 0.288 64 I C -0.424 175.744 176.117 0.086 0.000 0.999 64 I CA -0.692 60.562 61.300 -0.076 0.000 1.163 64 I CB 1.594 39.480 38.000 -0.189 0.000 1.316 64 I HN 0.359 nan 8.210 nan 0.000 0.454 65 L N 7.986 129.317 121.223 0.180 0.000 2.260 65 L HA 0.396 4.743 4.340 0.011 0.000 0.289 65 L C -0.560 176.412 176.870 0.170 0.000 1.057 65 L CA 0.000 54.964 54.840 0.206 0.000 0.811 65 L CB 0.503 42.754 42.059 0.321 0.000 1.184 65 L HN 0.394 nan 8.230 nan 0.000 0.429 66 L N 6.714 127.973 121.223 0.060 0.000 2.334 66 L HA 0.361 4.707 4.340 0.011 0.000 0.286 66 L C 0.825 177.720 176.870 0.041 0.000 1.108 66 L CA -0.365 54.476 54.840 0.002 0.000 0.875 66 L CB 0.724 42.516 42.059 -0.445 0.000 1.246 66 L HN 0.848 nan 8.230 nan 0.000 0.439 67 A N 2.272 125.158 122.820 0.110 0.000 3.048 67 A HA 0.054 4.380 4.320 0.011 0.000 0.264 67 A C 1.312 178.938 177.584 0.071 0.000 1.796 67 A CA -0.449 51.627 52.037 0.065 0.000 1.445 67 A CB -0.536 18.504 19.000 0.066 0.000 1.074 67 A HN 0.804 nan 8.150 nan 0.000 0.621 68 D N 0.838 121.288 120.400 0.084 0.000 2.117 68 D HA -0.220 4.426 4.640 0.011 0.000 0.198 68 D C 1.536 177.881 176.300 0.076 0.000 0.982 68 D CA 0.780 54.846 54.000 0.110 0.000 0.828 68 D CB -0.360 40.536 40.800 0.160 0.000 0.967 68 D HN 0.473 nan 8.370 nan 0.000 0.464 69 L N 0.111 121.326 121.223 -0.012 0.000 2.093 69 L HA -0.051 4.295 4.340 0.011 0.000 0.208 69 L C 2.552 179.453 176.870 0.052 0.000 1.085 69 L CA 1.226 56.059 54.840 -0.011 0.000 0.755 69 L CB -0.354 41.613 42.059 -0.153 0.000 0.904 69 L HN 0.100 nan 8.230 nan 0.000 0.435 70 A N -0.252 122.532 122.820 -0.059 0.000 1.902 70 A HA -0.173 4.154 4.320 0.011 0.000 0.217 70 A C 2.441 180.126 177.584 0.168 0.000 1.181 70 A CA 1.598 53.536 52.037 -0.165 0.000 0.623 70 A CB -0.678 18.046 19.000 -0.460 0.000 0.818 70 A HN 0.483 nan 8.150 nan 0.000 0.443 71 A N -1.543 121.386 122.820 0.181 0.000 1.933 71 A HA -0.138 4.189 4.320 0.011 0.000 0.218 71 A C 2.131 179.841 177.584 0.209 0.000 1.175 71 A CA 1.639 53.808 52.037 0.220 0.000 0.628 71 A CB -0.824 18.286 19.000 0.183 0.000 0.814 71 A HN 0.756 nan 8.150 nan 0.000 0.444 72 Y N 0.351 120.699 120.300 0.080 0.000 2.145 72 Y HA -0.162 4.396 4.550 0.014 0.000 0.286 72 Y C 1.957 177.906 175.900 0.081 0.000 1.145 72 Y CA 1.932 60.068 58.100 0.060 0.000 1.148 72 Y CB -0.205 38.271 38.460 0.026 0.000 0.981 72 Y HN 0.210 nan 8.280 nan 0.000 0.507 73 L N 0.323 121.605 121.223 0.099 0.000 2.201 73 L HA -0.218 4.129 4.340 0.011 0.000 0.212 73 L C 1.565 178.478 176.870 0.073 0.000 1.105 73 L CA 1.410 56.282 54.840 0.053 0.000 0.775 73 L CB -0.459 41.722 42.059 0.205 0.000 0.913 73 L HN 0.345 nan 8.230 nan 0.000 0.440 74 N N 0.345 119.136 118.700 0.153 0.000 2.327 74 N HA 0.000 4.746 4.740 0.011 0.000 0.231 74 N C -0.316 175.204 175.510 0.016 0.000 1.130 74 N CA -0.094 53.004 53.050 0.080 0.000 0.845 74 N CB 0.226 38.795 38.487 0.137 0.000 1.073 74 N HN 0.258 nan 8.380 nan 0.000 0.496 75 Q N -0.448 119.327 119.800 -0.041 0.000 2.475 75 Q HA -0.172 4.174 4.340 0.011 0.000 0.280 75 Q C 0.031 176.029 176.000 -0.004 0.000 1.234 75 Q CA 0.415 56.183 55.803 -0.058 0.000 0.873 75 Q CB -0.624 28.085 28.738 -0.047 0.000 1.256 75 Q HN 0.265 nan 8.270 nan 0.000 0.475 76 K N -0.287 120.135 120.400 0.036 0.000 2.444 76 K HA 0.252 4.578 4.320 0.011 0.000 0.193 76 K C 1.033 177.679 176.600 0.076 0.000 1.024 76 K CA 1.144 57.473 56.287 0.069 0.000 1.077 76 K CB 0.951 33.514 32.500 0.105 0.000 0.833 76 K HN 0.548 nan 8.250 nan 0.000 0.517 77 G N 0.667 109.511 108.800 0.074 0.000 2.280 77 G HA2 -0.123 3.843 3.960 0.011 0.000 0.277 77 G HA3 -0.123 3.843 3.960 0.011 0.000 0.277 77 G C -1.551 173.466 174.900 0.195 0.000 1.288 77 G CA -0.894 44.264 45.100 0.097 0.000 1.075 77 G HN -0.038 nan 8.290 nan 0.000 0.480 78 E N 0.294 120.597 120.200 0.170 0.000 2.343 78 E HA 0.430 4.786 4.350 0.011 0.000 0.269 78 E C 1.676 178.357 176.600 0.134 0.000 1.047 78 E CA -0.603 55.916 56.400 0.199 0.000 0.874 78 E CB 1.495 31.256 29.700 0.102 0.000 1.033 78 E HN 0.454 nan 8.360 nan 0.000 0.409 79 L N 1.514 122.751 121.223 0.023 0.000 2.043 79 L HA -0.308 4.038 4.340 0.011 0.000 0.212 79 L C 1.767 178.616 176.870 -0.035 0.000 1.075 79 L CA 1.977 56.775 54.840 -0.069 0.000 0.752 79 L CB -0.476 41.426 42.059 -0.261 0.000 0.891 79 L HN 0.560 nan 8.230 nan 0.000 0.432 80 D N -0.048 120.329 120.400 -0.039 0.000 2.092 80 D HA -0.287 4.359 4.640 0.011 0.000 0.193 80 D C 1.768 178.064 176.300 -0.007 0.000 0.994 80 D CA 1.667 55.645 54.000 -0.036 0.000 0.828 80 D CB -0.496 40.284 40.800 -0.034 0.000 0.963 80 D HN 0.592 nan 8.370 nan 0.000 0.450 81 E N 0.714 120.924 120.200 0.017 0.000 2.150 81 E HA -0.118 4.239 4.350 0.011 0.000 0.193 81 E C 2.306 178.934 176.600 0.048 0.000 0.985 81 E CA 0.647 57.063 56.400 0.027 0.000 0.814 81 E CB -0.519 29.200 29.700 0.031 0.000 0.752 81 E HN 0.363 nan 8.360 nan 0.000 0.466 82 I N 1.068 121.679 120.570 0.068 0.000 2.226 82 I HA -0.214 3.962 4.170 0.011 0.000 0.245 82 I C 2.661 178.848 176.117 0.117 0.000 1.100 82 I CA 1.180 62.539 61.300 0.098 0.000 1.374 82 I CB -0.201 37.874 38.000 0.125 0.000 1.057 82 I HN 0.044 nan 8.210 nan 0.000 0.413 83 R N 0.673 121.230 120.500 0.095 0.000 2.120 83 R HA -0.154 4.193 4.340 0.011 0.000 0.234 83 R C 2.248 178.632 176.300 0.139 0.000 1.123 83 R CA 1.153 57.333 56.100 0.134 0.000 0.975 83 R CB -0.162 30.100 30.300 -0.063 0.000 0.866 83 R HN 0.323 nan 8.270 nan 0.000 0.446 84 K N 0.187 120.627 120.400 0.066 0.000 2.057 84 K HA -0.079 4.247 4.320 0.011 0.000 0.206 84 K C 1.913 178.564 176.600 0.085 0.000 1.050 84 K CA 0.998 57.316 56.287 0.053 0.000 0.935 84 K CB 0.028 32.537 32.500 0.016 0.000 0.715 84 K HN 0.065 nan 8.250 nan 0.000 0.439 85 I N 0.637 121.260 120.570 0.088 0.000 2.315 85 I HA -0.134 4.043 4.170 0.011 0.000 0.248 85 I C 2.428 178.604 176.117 0.098 0.000 1.117 85 I CA 1.390 62.752 61.300 0.103 0.000 1.404 85 I CB -1.742 36.307 38.000 0.082 0.000 1.071 85 I HN 0.235 nan 8.210 nan 0.000 0.419 86 G N 0.792 109.670 108.800 0.129 0.000 2.440 86 G HA2 -0.335 3.632 3.960 0.011 0.000 0.218 86 G HA3 -0.335 3.632 3.960 0.011 0.000 0.218 86 G C 1.408 176.343 174.900 0.059 0.000 1.154 86 G CA 1.226 46.390 45.100 0.106 0.000 0.767 86 G HN 0.391 nan 8.290 nan 0.000 0.552 87 D N -1.144 119.364 120.400 0.180 0.000 2.144 87 D HA -0.169 4.477 4.640 0.011 0.000 0.199 87 D C 2.007 178.300 176.300 -0.011 0.000 0.984 87 D CA 0.801 54.870 54.000 0.116 0.000 0.834 87 D CB -0.233 40.643 40.800 0.127 0.000 0.955 87 D HN 0.324 nan 8.370 nan 0.000 0.465 88 Y N 1.330 121.555 120.300 -0.125 0.000 2.200 88 Y HA -0.093 4.463 4.550 0.010 0.000 0.290 88 Y C 1.717 177.415 175.900 -0.337 0.000 1.137 88 Y CA 1.876 59.860 58.100 -0.192 0.000 1.163 88 Y CB -0.804 37.559 38.460 -0.163 0.000 0.988 88 Y HN 0.044 nan 8.280 nan 0.000 0.518 89 N N 0.217 118.545 118.700 -0.620 0.000 2.104 89 N HA -0.237 4.509 4.740 0.011 0.000 0.190 89 N C 1.944 176.744 175.510 -1.182 0.000 1.024 89 N CA 1.283 53.676 53.050 -1.096 0.000 0.853 89 N CB -0.261 37.730 38.487 -0.826 0.000 1.008 89 N HN 0.349 nan 8.380 nan 0.000 0.424 90 K N 1.570 121.589 120.400 -0.635 0.000 2.032 90 K HA -0.186 4.141 4.320 0.011 0.000 0.209 90 K C 1.599 177.875 176.600 -0.540 0.000 1.048 90 K CA 1.419 57.355 56.287 -0.584 0.000 0.927 90 K CB 0.140 32.307 32.500 -0.555 0.000 0.712 90 K HN -0.091 nan 8.250 nan 0.000 0.441 91 K N 0.408 120.545 120.400 -0.439 0.000 2.057 91 K HA -0.080 4.246 4.320 0.011 0.000 0.207 91 K C 1.919 178.319 176.600 -0.334 0.000 1.049 91 K CA 1.118 57.222 56.287 -0.305 0.000 0.931 91 K CB -0.401 31.986 32.500 -0.189 0.000 0.714 91 K HN 0.015 nan 8.250 nan 0.000 0.440 92 V N 0.381 119.951 119.914 -0.574 0.000 2.307 92 V HA -0.196 3.930 4.120 0.011 0.000 0.245 92 V C 1.926 177.872 176.094 -0.247 0.000 1.045 92 V CA 1.632 63.622 62.300 -0.515 0.000 1.024 92 V CB -0.556 30.773 31.823 -0.823 0.000 0.651 92 V HN 0.215 nan 8.190 nan 0.000 0.449 93 F N 0.379 120.199 119.950 -0.217 0.000 2.216 93 F HA -0.170 4.363 4.527 0.009 0.000 0.300 93 F C 2.533 178.343 175.800 0.018 0.000 1.085 93 F CA 1.287 59.255 58.000 -0.053 0.000 1.326 93 F CB -0.215 38.840 39.000 0.091 0.000 1.027 93 F HN 0.223 nan 8.300 nan 0.000 0.497 94 E N 0.483 120.753 120.200 0.118 0.000 2.107 94 E HA -0.135 4.221 4.350 0.011 0.000 0.191 94 E C 2.311 178.943 176.600 0.053 0.000 0.982 94 E CA 0.773 57.227 56.400 0.091 0.000 0.809 94 E CB -0.206 29.488 29.700 -0.011 0.000 0.756 94 E HN 0.353 nan 8.360 nan 0.000 0.459 95 A N 0.736 123.553 122.820 -0.006 0.000 2.121 95 A HA -0.096 4.230 4.320 0.011 0.000 0.218 95 A C 1.958 179.545 177.584 0.004 0.000 1.154 95 A CA 0.916 52.941 52.037 -0.020 0.000 0.679 95 A CB -0.350 18.607 19.000 -0.072 0.000 0.795 95 A HN 0.150 nan 8.150 nan 0.000 0.458 96 M N -1.490 118.140 119.600 0.050 0.000 2.618 96 M HA 0.155 4.641 4.480 0.011 0.000 0.240 96 M C 1.342 177.735 176.300 0.155 0.000 1.123 96 M CA 0.882 56.242 55.300 0.100 0.000 1.060 96 M CB 0.283 33.002 32.600 0.198 0.000 1.535 96 M HN 0.605 nan 8.290 nan 0.000 0.507 97 G N 1.430 110.304 108.800 0.122 0.000 2.159 97 G HA2 -0.210 3.756 3.960 0.011 0.000 0.227 97 G HA3 -0.210 3.756 3.960 0.011 0.000 0.227 97 G C -0.353 174.621 174.900 0.123 0.000 0.986 97 G CA -0.389 44.780 45.100 0.114 0.000 0.651 97 G HN 0.364 nan 8.290 nan 0.000 0.523 98 L N 1.334 122.650 121.223 0.156 0.000 2.265 98 L HA 0.726 5.072 4.340 0.011 0.000 0.288 98 L C 0.312 177.294 176.870 0.186 0.000 1.058 98 L CA -0.719 54.212 54.840 0.152 0.000 0.809 98 L CB 0.985 43.140 42.059 0.160 0.000 1.179 98 L HN 0.146 nan 8.230 nan 0.000 0.429 99 K N 5.030 125.508 120.400 0.131 0.000 2.265 99 K HA 0.822 5.148 4.320 0.011 0.000 0.267 99 K C -1.238 175.411 176.600 0.082 0.000 0.994 99 K CA -0.229 56.146 56.287 0.147 0.000 0.860 99 K CB 1.116 33.678 32.500 0.104 0.000 1.099 99 K HN 0.850 nan 8.250 nan 0.000 0.448 100 A N 3.522 126.381 122.820 0.064 0.000 2.515 100 A HA 0.400 4.726 4.320 0.011 0.000 0.299 100 A C -1.703 175.782 177.584 -0.165 0.000 1.179 100 A CA -0.858 51.096 52.037 -0.137 0.000 0.656 100 A CB 1.144 19.936 19.000 -0.346 0.000 1.306 100 A HN 0.659 nan 8.150 nan 0.000 0.459 101 K N 0.741 121.023 120.400 -0.198 0.000 2.234 101 K HA 0.541 4.867 4.320 0.011 0.000 0.277 101 K C -1.833 174.638 176.600 -0.215 0.000 1.038 101 K CA -0.122 56.117 56.287 -0.079 0.000 0.888 101 K CB 0.375 32.859 32.500 -0.026 0.000 1.091 101 K HN 0.548 nan 8.250 nan 0.000 0.467 102 Y N 3.018 123.364 120.300 0.077 0.000 2.328 102 Y HA 0.310 4.865 4.550 0.009 0.000 0.337 102 Y C 0.068 176.009 175.900 0.069 0.000 1.008 102 Y CA -0.730 57.408 58.100 0.063 0.000 1.129 102 Y CB 1.756 40.244 38.460 0.047 0.000 1.185 102 Y HN 0.289 nan 8.280 nan 0.000 0.476 103 V N 0.221 120.232 119.914 0.161 0.000 2.876 103 V HA 0.593 4.720 4.120 0.011 0.000 0.312 103 V C -1.501 174.684 176.094 0.151 0.000 1.085 103 V CA -1.431 61.000 62.300 0.218 0.000 0.945 103 V CB 1.637 33.609 31.823 0.248 0.000 1.017 103 V HN 0.547 nan 8.190 nan 0.000 0.428 104 Y N 2.483 122.890 120.300 0.178 0.000 2.320 104 Y HA 0.635 5.192 4.550 0.011 0.000 0.334 104 Y C 1.633 177.512 175.900 -0.036 0.000 1.055 104 Y CA 0.754 58.904 58.100 0.083 0.000 1.143 104 Y CB 2.058 40.538 38.460 0.034 0.000 1.193 104 Y HN 0.890 nan 8.280 nan 0.000 0.477 105 G N 0.743 109.512 108.800 -0.053 0.000 2.476 105 G HA2 -0.332 3.634 3.960 0.011 0.000 0.218 105 G HA3 -0.332 3.634 3.960 0.011 0.000 0.218 105 G C 1.676 176.153 174.900 -0.705 0.000 1.164 105 G CA 1.314 46.098 45.100 -0.526 0.000 0.768 105 G HN 0.682 nan 8.290 nan 0.000 0.560 106 S N 0.399 115.903 115.700 -0.327 0.000 2.493 106 S HA -0.056 4.420 4.470 0.011 0.000 0.243 106 S C 1.813 176.263 174.600 -0.249 0.000 0.991 106 S CA 1.532 59.551 58.200 -0.302 0.000 0.957 106 S CB -0.239 62.848 63.200 -0.188 0.000 0.756 106 S HN 0.630 nan 8.310 nan 0.000 0.521 107 E N 0.382 120.490 120.200 -0.154 0.000 2.208 107 E HA -0.020 4.336 4.350 0.011 0.000 0.193 107 E C 1.293 177.914 176.600 0.034 0.000 0.988 107 E CA 1.427 57.834 56.400 0.011 0.000 0.828 107 E CB -0.107 29.713 29.700 0.200 0.000 0.763 107 E HN 0.993 nan 8.360 nan 0.000 0.478 108 F N -2.498 117.298 119.950 -0.258 0.000 2.912 108 F HA 0.314 4.844 4.527 0.004 0.000 0.357 108 F C 1.456 176.857 175.800 -0.665 0.000 1.003 108 F CA -0.490 57.268 58.000 -0.403 0.000 1.132 108 F CB 0.101 38.758 39.000 -0.571 0.000 1.055 108 F HN -0.280 nan 8.300 nan 0.000 0.572 109 Q N 1.382 120.417 119.800 -1.274 0.000 2.482 109 Q HA 0.237 4.583 4.340 0.011 0.000 0.209 109 Q C 1.154 176.723 176.000 -0.718 0.000 0.961 109 Q CA 0.643 55.541 55.803 -1.509 0.000 0.945 109 Q CB 0.174 28.064 28.738 -1.413 0.000 1.012 109 Q HN 0.572 nan 8.270 nan 0.000 0.515 110 L N -0.093 120.884 121.223 -0.409 0.000 2.766 110 L HA 0.184 4.531 4.340 0.011 0.000 0.242 110 L C -0.328 176.485 176.870 -0.095 0.000 1.136 110 L CA -0.387 54.334 54.840 -0.199 0.000 0.933 110 L CB 0.541 42.498 42.059 -0.170 0.000 1.241 110 L HN 0.015 nan 8.230 nan 0.000 0.522 111 D N 0.875 121.235 120.400 -0.066 0.000 2.399 111 D HA 0.014 4.660 4.640 0.011 0.000 0.241 111 D C 1.052 177.384 176.300 0.054 0.000 1.133 111 D CA 0.171 54.186 54.000 0.024 0.000 0.890 111 D CB 1.083 41.936 40.800 0.088 0.000 1.201 111 D HN -0.017 nan 8.370 nan 0.000 0.432 112 K N 1.075 121.500 120.400 0.042 0.000 2.089 112 K HA -0.197 4.129 4.320 0.011 0.000 0.210 112 K C 1.450 178.075 176.600 0.042 0.000 1.048 112 K CA 1.647 57.953 56.287 0.031 0.000 0.926 112 K CB 0.005 32.526 32.500 0.034 0.000 0.714 112 K HN 0.563 nan 8.250 nan 0.000 0.448 113 D N 0.033 120.483 120.400 0.084 0.000 2.144 113 D HA -0.217 4.430 4.640 0.011 0.000 0.200 113 D C 1.943 178.305 176.300 0.105 0.000 0.978 113 D CA 1.119 55.174 54.000 0.092 0.000 0.833 113 D CB -0.535 40.337 40.800 0.120 0.000 0.961 113 D HN 0.313 nan 8.370 nan 0.000 0.470 114 Y N 1.869 122.189 120.300 0.032 0.000 2.163 114 Y HA -0.186 4.369 4.550 0.008 0.000 0.288 114 Y C 2.612 178.462 175.900 -0.085 0.000 1.136 114 Y CA 2.456 60.567 58.100 0.017 0.000 1.147 114 Y CB -0.414 38.025 38.460 -0.036 0.000 0.987 114 Y HN -0.055 nan 8.280 nan 0.000 0.509 115 T N 0.973 115.566 114.554 0.065 0.000 2.720 115 T HA -0.224 4.132 4.350 0.011 0.000 0.268 115 T C 1.757 176.183 174.700 -0.457 0.000 1.037 115 T CA 1.514 63.469 62.100 -0.242 0.000 1.144 115 T CB -0.648 68.055 68.868 -0.275 0.000 0.864 115 T HN 0.241 nan 8.240 nan 0.000 0.444 116 L N 1.941 123.032 121.223 -0.221 0.000 2.083 116 L HA -0.026 4.320 4.340 0.011 0.000 0.209 116 L C 1.986 178.803 176.870 -0.088 0.000 1.083 116 L CA 1.642 56.410 54.840 -0.120 0.000 0.752 116 L CB -0.823 41.227 42.059 -0.016 0.000 0.899 116 L HN 0.144 nan 8.230 nan 0.000 0.433 117 N N -0.804 117.828 118.700 -0.113 0.000 2.188 117 N HA -0.120 4.626 4.740 0.011 0.000 0.184 117 N C 1.881 177.316 175.510 -0.126 0.000 1.018 117 N CA 1.499 54.474 53.050 -0.124 0.000 0.858 117 N CB -0.181 38.204 38.487 -0.170 0.000 0.989 117 N HN 0.266 nan 8.380 nan 0.000 0.426 118 V N 0.803 120.617 119.914 -0.166 0.000 2.343 118 V HA -0.224 3.902 4.120 0.011 0.000 0.247 118 V C 1.800 177.956 176.094 0.103 0.000 1.051 118 V CA 1.416 63.678 62.300 -0.064 0.000 1.036 118 V CB -0.716 31.072 31.823 -0.058 0.000 0.654 118 V HN 0.374 nan 8.190 nan 0.000 0.451 119 Y N -0.309 119.997 120.300 0.011 0.000 2.293 119 Y HA -0.182 4.376 4.550 0.013 0.000 0.291 119 Y C 2.811 178.711 175.900 -0.000 0.000 1.137 119 Y CA 1.078 59.185 58.100 0.013 0.000 1.202 119 Y CB -0.118 38.353 38.460 0.020 0.000 0.990 119 Y HN 0.136 nan 8.280 nan 0.000 0.537 120 R N 1.054 121.634 120.500 0.133 0.000 2.075 120 R HA -0.156 4.190 4.340 0.011 0.000 0.232 120 R C 1.949 178.270 176.300 0.035 0.000 1.126 120 R CA 1.169 57.304 56.100 0.059 0.000 0.963 120 R CB -0.357 29.949 30.300 0.009 0.000 0.858 120 R HN 0.358 nan 8.270 nan 0.000 0.435 121 L N 0.290 121.528 121.223 0.024 0.000 2.141 121 L HA -0.050 4.297 4.340 0.011 0.000 0.209 121 L C 2.648 179.545 176.870 0.045 0.000 1.094 121 L CA 1.030 55.879 54.840 0.015 0.000 0.763 121 L CB -0.418 41.640 42.059 -0.003 0.000 0.908 121 L HN 0.297 nan 8.230 nan 0.000 0.437 122 A N -0.384 122.485 122.820 0.082 0.000 2.019 122 A HA -0.163 4.163 4.320 0.011 0.000 0.219 122 A C 2.104 179.715 177.584 0.045 0.000 1.164 122 A CA 1.195 53.279 52.037 0.078 0.000 0.644 122 A CB -0.413 18.655 19.000 0.114 0.000 0.805 122 A HN 0.267 nan 8.150 nan 0.000 0.449 123 L N -0.678 120.570 121.223 0.041 0.000 2.291 123 L HA 0.021 4.367 4.340 0.011 0.000 0.214 123 L C 1.771 178.652 176.870 0.018 0.000 1.120 123 L CA 1.684 56.538 54.840 0.023 0.000 0.799 123 L CB -0.467 41.606 42.059 0.024 0.000 0.925 123 L HN 0.369 nan 8.230 nan 0.000 0.446 124 K N -1.990 118.422 120.400 0.020 0.000 2.358 124 K HA 0.176 4.502 4.320 0.011 0.000 0.200 124 K C 0.029 176.640 176.600 0.018 0.000 1.030 124 K CA 0.055 56.351 56.287 0.014 0.000 1.097 124 K CB 0.560 33.065 32.500 0.008 0.000 0.862 124 K HN 0.105 nan 8.250 nan 0.000 0.534 125 T N 2.062 116.631 114.554 0.024 0.000 2.770 125 T HA 0.127 4.484 4.350 0.011 0.000 0.283 125 T C -0.013 174.702 174.700 0.024 0.000 0.988 125 T CA -0.658 61.458 62.100 0.027 0.000 0.957 125 T CB 1.548 70.439 68.868 0.038 0.000 0.930 125 T HN 0.187 nan 8.240 nan 0.000 0.443 126 T N 1.640 116.206 114.554 0.019 0.000 2.899 126 T HA 0.341 4.697 4.350 0.011 0.000 0.295 126 T C 1.642 176.352 174.700 0.016 0.000 1.033 126 T CA -0.797 61.312 62.100 0.015 0.000 1.084 126 T CB 0.468 69.343 68.868 0.011 0.000 0.979 126 T HN 0.419 nan 8.240 nan 0.000 0.532 127 L N 1.097 122.328 121.223 0.013 0.000 2.042 127 L HA -0.079 4.267 4.340 0.011 0.000 0.210 127 L C 2.991 179.866 176.870 0.009 0.000 1.076 127 L CA 1.695 56.542 54.840 0.012 0.000 0.749 127 L CB -0.526 41.537 42.059 0.007 0.000 0.893 127 L HN 0.834 nan 8.230 nan 0.000 0.432 128 K N 0.154 120.558 120.400 0.007 0.000 2.026 128 K HA -0.258 4.068 4.320 0.011 0.000 0.208 128 K C 2.334 178.937 176.600 0.005 0.000 1.048 128 K CA 1.511 57.800 56.287 0.004 0.000 0.929 128 K CB 0.002 32.504 32.500 0.003 0.000 0.713 128 K HN -0.022 nan 8.250 nan 0.000 0.439 129 R N 0.521 121.026 120.500 0.009 0.000 2.081 129 R HA -0.075 4.272 4.340 0.011 0.000 0.235 129 R C 1.968 178.276 176.300 0.014 0.000 1.131 129 R CA 1.781 57.888 56.100 0.012 0.000 0.960 129 R CB -0.651 29.659 30.300 0.017 0.000 0.856 129 R HN 0.315 nan 8.270 nan 0.000 0.436 130 A N 0.697 123.529 122.820 0.020 0.000 1.877 130 A HA -0.134 4.193 4.320 0.011 0.000 0.216 130 A C 2.114 179.704 177.584 0.010 0.000 1.186 130 A CA 1.428 53.481 52.037 0.027 0.000 0.620 130 A CB -0.460 18.563 19.000 0.038 0.000 0.822 130 A HN 0.245 nan 8.150 nan 0.000 0.443 131 R N -0.457 120.044 120.500 0.002 0.000 2.081 131 R HA -0.069 4.278 4.340 0.011 0.000 0.235 131 R C 2.316 178.604 176.300 -0.021 0.000 1.131 131 R CA 1.430 57.522 56.100 -0.013 0.000 0.960 131 R CB -0.498 29.796 30.300 -0.011 0.000 0.856 131 R HN 0.555 nan 8.270 nan 0.000 0.436 132 R N 0.574 121.066 120.500 -0.013 0.000 2.091 132 R HA -0.097 4.249 4.340 0.011 0.000 0.238 132 R C 2.404 178.689 176.300 -0.025 0.000 1.136 132 R CA 1.837 57.927 56.100 -0.017 0.000 0.959 132 R CB -0.353 29.941 30.300 -0.009 0.000 0.856 132 R HN 0.287 nan 8.270 nan 0.000 0.437 133 S N -0.063 115.626 115.700 -0.017 0.000 2.474 133 S HA -0.058 4.418 4.470 0.011 0.000 0.235 133 S C 1.700 176.272 174.600 -0.047 0.000 0.997 133 S CA 0.877 59.064 58.200 -0.023 0.000 0.949 133 S CB 0.118 63.320 63.200 0.004 0.000 0.766 133 S HN 0.138 nan 8.310 nan 0.000 0.517 134 M N 0.905 120.469 119.600 -0.060 0.000 2.371 134 M HA 0.302 4.789 4.480 0.011 0.000 0.246 134 M C 1.443 177.681 176.300 -0.104 0.000 1.103 134 M CA 0.138 55.372 55.300 -0.110 0.000 1.010 134 M CB -0.595 31.925 32.600 -0.134 0.000 1.457 134 M HN 0.442 nan 8.290 nan 0.000 0.486 135 E N 0.939 121.095 120.200 -0.072 0.000 2.130 135 E HA -0.170 4.187 4.350 0.011 0.000 0.196 135 E C 1.241 177.802 176.600 -0.066 0.000 0.998 135 E CA 1.121 57.484 56.400 -0.062 0.000 0.806 135 E CB -0.029 29.643 29.700 -0.046 0.000 0.738 135 E HN 0.468 nan 8.360 nan 0.000 0.459 136 L N 0.085 121.265 121.223 -0.072 0.000 2.700 136 L HA 0.201 4.547 4.340 0.011 0.000 0.234 136 L C 1.489 178.314 176.870 -0.075 0.000 1.156 136 L CA -0.078 54.722 54.840 -0.066 0.000 0.946 136 L CB 0.326 42.347 42.059 -0.064 0.000 1.216 136 L HN 0.107 nan 8.230 nan 0.000 0.493 137 I N -0.836 119.669 120.570 -0.108 0.000 4.033 137 I HA 0.195 4.371 4.170 0.011 0.000 0.296 137 I C 1.381 177.388 176.117 -0.183 0.000 1.210 137 I CA -0.073 61.143 61.300 -0.140 0.000 1.341 137 I CB 0.339 38.221 38.000 -0.197 0.000 1.369 137 I HN 0.045 nan 8.210 nan 0.000 0.453 138 A N 2.247 124.944 122.820 -0.205 0.000 2.540 138 A HA 0.118 4.444 4.320 0.011 0.000 0.239 138 A C 0.517 178.036 177.584 -0.108 0.000 1.061 138 A CA 0.158 52.081 52.037 -0.190 0.000 0.758 138 A CB -0.070 18.836 19.000 -0.157 0.000 0.991 138 A HN 0.366 nan 8.150 nan 0.000 0.502 139 R N 2.130 122.576 120.500 -0.089 0.000 2.623 139 R HA 0.073 4.420 4.340 0.011 0.000 0.271 139 R C -0.152 176.123 176.300 -0.042 0.000 1.043 139 R CA -0.028 56.044 56.100 -0.046 0.000 1.083 139 R CB 0.344 30.626 30.300 -0.030 0.000 0.974 139 R HN 0.777 nan 8.270 nan 0.000 0.436 140 E N 2.719 122.903 120.200 -0.027 0.000 2.465 140 E HA -0.079 4.278 4.350 0.011 0.000 0.260 140 E C -0.690 175.896 176.600 -0.023 0.000 0.980 140 E CA 0.721 57.106 56.400 -0.025 0.000 0.927 140 E CB 0.561 30.251 29.700 -0.016 0.000 0.934 140 E HN 0.436 nan 8.360 nan 0.000 0.459 141 D N 2.290 122.675 120.400 -0.025 0.000 2.861 141 D HA 0.054 4.701 4.640 0.011 0.000 0.216 141 D C 0.059 176.347 176.300 -0.020 0.000 1.323 141 D CA -0.355 53.631 54.000 -0.023 0.000 0.917 141 D CB 1.031 41.814 40.800 -0.028 0.000 1.582 141 D HN 0.319 nan 8.370 nan 0.000 0.576 142 E N 1.387 121.577 120.200 -0.016 0.000 2.338 142 E HA -0.018 4.339 4.350 0.011 0.000 0.197 142 E C 0.006 176.598 176.600 -0.014 0.000 1.007 142 E CA 0.583 56.974 56.400 -0.014 0.000 0.849 142 E CB 0.266 29.959 29.700 -0.012 0.000 0.774 142 E HN 0.262 nan 8.360 nan 0.000 0.506 143 N N 1.442 120.133 118.700 -0.015 0.000 2.790 143 N HA 0.197 4.943 4.740 0.011 0.000 0.256 143 N C -2.805 172.695 175.510 -0.017 0.000 1.409 143 N CA -1.262 51.779 53.050 -0.014 0.000 0.799 143 N CB 1.317 39.796 38.487 -0.012 0.000 1.170 143 N HN -0.085 nan 8.380 nan 0.000 0.507 144 P HA -0.084 nan 4.420 nan 0.000 0.259 144 P C 0.040 177.330 177.300 -0.017 0.000 1.163 144 P CA 0.536 63.623 63.100 -0.021 0.000 0.760 144 P CB 0.657 32.344 31.700 -0.021 0.000 0.762 145 K N 2.427 122.816 120.400 -0.019 0.000 2.087 145 K HA 0.184 4.511 4.320 0.011 0.000 0.255 145 K C 1.378 177.976 176.600 -0.003 0.000 0.988 145 K CA -0.748 55.531 56.287 -0.013 0.000 0.915 145 K CB 0.504 32.991 32.500 -0.022 0.000 1.043 145 K HN 0.033 nan 8.250 nan 0.000 0.457 146 V N 1.590 121.507 119.914 0.004 0.000 2.469 146 V HA -0.284 3.843 4.120 0.011 0.000 0.251 146 V C 2.231 178.346 176.094 0.034 0.000 1.064 146 V CA 2.368 64.678 62.300 0.017 0.000 1.066 146 V CB -0.843 30.991 31.823 0.018 0.000 0.667 146 V HN 0.882 nan 8.190 nan 0.000 0.461 147 A N -0.384 122.454 122.820 0.029 0.000 1.986 147 A HA -0.326 4.000 4.320 0.011 0.000 0.220 147 A C 2.283 179.914 177.584 0.078 0.000 1.171 147 A CA 2.150 54.219 52.037 0.053 0.000 0.640 147 A CB -0.547 18.460 19.000 0.012 0.000 0.811 147 A HN 0.663 nan 8.150 nan 0.000 0.451 148 E N 0.002 120.222 120.200 0.033 0.000 2.160 148 E HA -0.156 4.200 4.350 0.011 0.000 0.195 148 E C 1.718 178.346 176.600 0.046 0.000 0.991 148 E CA 1.787 58.192 56.400 0.008 0.000 0.810 148 E CB -0.143 29.537 29.700 -0.033 0.000 0.742 148 E HN 0.612 nan 8.360 nan 0.000 0.466 149 V N -1.920 118.030 119.914 0.060 0.000 3.506 149 V HA 0.069 4.196 4.120 0.011 0.000 0.263 149 V C 1.958 178.120 176.094 0.114 0.000 1.203 149 V CA 0.362 62.706 62.300 0.073 0.000 1.133 149 V CB -0.196 31.655 31.823 0.047 0.000 0.802 149 V HN 0.173 nan 8.190 nan 0.000 0.459 150 I N -0.592 120.059 120.570 0.135 0.000 2.406 150 I HA -0.099 4.077 4.170 0.011 0.000 0.249 150 I C 2.452 178.686 176.117 0.195 0.000 1.122 150 I CA 1.752 63.145 61.300 0.156 0.000 1.431 150 I CB -0.321 37.770 38.000 0.151 0.000 1.087 150 I HN 0.361 nan 8.210 nan 0.000 0.424 151 Y N 3.234 123.571 120.300 0.062 0.000 2.040 151 Y HA -0.261 4.296 4.550 0.013 0.000 0.275 151 Y C -0.390 175.550 175.900 0.066 0.000 1.171 151 Y CA 2.254 60.391 58.100 0.061 0.000 1.123 151 Y CB -1.369 37.116 38.460 0.041 0.000 0.963 151 Y HN 0.104 nan 8.280 nan 0.000 0.493 152 P HA -0.200 nan 4.420 nan 0.000 0.217 152 P C 1.534 178.933 177.300 0.164 0.000 1.150 152 P CA 2.497 65.758 63.100 0.268 0.000 0.832 152 P CB -0.577 31.226 31.700 0.172 0.000 0.787 153 I N -4.223 116.430 120.570 0.139 0.000 2.617 153 I HA -0.055 4.122 4.170 0.011 0.000 0.256 153 I C 2.704 178.882 176.117 0.102 0.000 1.167 153 I CA 0.996 62.358 61.300 0.105 0.000 1.469 153 I CB -0.948 37.109 38.000 0.095 0.000 1.098 153 I HN -0.197 nan 8.210 nan 0.000 0.436 154 M N 1.135 120.803 119.600 0.115 0.000 2.117 154 M HA -0.247 4.239 4.480 0.011 0.000 0.262 154 M C 2.485 178.871 176.300 0.145 0.000 1.065 154 M CA 1.924 57.312 55.300 0.147 0.000 1.114 154 M CB -0.167 32.469 32.600 0.061 0.000 1.361 154 M HN 0.375 nan 8.290 nan 0.000 0.408 155 Q N -0.406 119.440 119.800 0.078 0.000 2.119 155 Q HA -0.142 4.204 4.340 0.011 0.000 0.201 155 Q C 1.767 177.884 176.000 0.194 0.000 0.972 155 Q CA 1.831 57.708 55.803 0.122 0.000 0.847 155 Q CB -0.028 28.772 28.738 0.102 0.000 0.903 155 Q HN 0.482 nan 8.270 nan 0.000 0.433 156 V N 1.466 121.474 119.914 0.158 0.000 2.332 156 V HA -0.258 3.869 4.120 0.011 0.000 0.248 156 V C 2.022 178.191 176.094 0.126 0.000 1.055 156 V CA 2.029 64.418 62.300 0.148 0.000 1.038 156 V CB -0.717 31.164 31.823 0.097 0.000 0.651 156 V HN 0.465 nan 8.190 nan 0.000 0.450 157 N N -0.240 118.508 118.700 0.080 0.000 2.381 157 N HA -0.129 4.617 4.740 0.011 0.000 0.182 157 N C 1.720 177.329 175.510 0.165 0.000 1.025 157 N CA 1.457 54.510 53.050 0.005 0.000 0.888 157 N CB -0.184 38.108 38.487 -0.324 0.000 0.965 157 N HN 0.489 nan 8.380 nan 0.000 0.438 158 T N -1.088 113.637 114.554 0.285 0.000 2.684 158 T HA -0.124 4.232 4.350 0.011 0.000 0.267 158 T C 1.942 176.692 174.700 0.083 0.000 1.036 158 T CA 1.592 63.873 62.100 0.302 0.000 1.148 158 T CB -0.469 68.512 68.868 0.189 0.000 0.863 158 T HN 0.184 nan 8.240 nan 0.000 0.436 159 S N 0.180 115.920 115.700 0.068 0.000 2.370 159 S HA -0.173 4.303 4.470 0.011 0.000 0.226 159 S C 1.868 176.499 174.600 0.051 0.000 1.033 159 S CA 1.555 59.773 58.200 0.030 0.000 1.011 159 S CB -0.450 62.838 63.200 0.146 0.000 0.852 159 S HN 0.670 nan 8.310 nan 0.000 0.457 160 H N 0.014 119.094 119.070 0.016 0.000 2.290 160 H HA -0.149 4.413 4.556 0.010 0.000 0.298 160 H C 1.942 177.260 175.328 -0.017 0.000 1.087 160 H CA 2.157 58.200 56.048 -0.009 0.000 1.291 160 H CB -0.627 29.122 29.762 -0.021 0.000 1.369 160 H HN 0.490 nan 8.280 nan 0.000 0.492 161 Y N 0.448 120.692 120.300 -0.093 0.000 2.145 161 Y HA -0.153 4.400 4.550 0.005 0.000 0.286 161 Y C 2.156 177.914 175.900 -0.237 0.000 1.145 161 Y CA 1.794 59.811 58.100 -0.138 0.000 1.148 161 Y CB -0.278 38.268 38.460 0.144 0.000 0.981 161 Y HN 0.230 nan 8.280 nan 0.000 0.507 162 L N -0.458 120.669 121.223 -0.159 0.000 2.291 162 L HA 0.037 4.384 4.340 0.011 0.000 0.214 162 L C 1.846 178.553 176.870 -0.271 0.000 1.120 162 L CA 0.875 55.545 54.840 -0.282 0.000 0.799 162 L CB -0.934 40.962 42.059 -0.272 0.000 0.925 162 L HN 0.550 nan 8.230 nan 0.000 0.446 163 G N 0.833 109.492 108.800 -0.235 0.000 2.179 163 G HA2 -0.268 3.698 3.960 0.011 0.000 0.257 163 G HA3 -0.268 3.698 3.960 0.011 0.000 0.257 163 G C 0.433 175.273 174.900 -0.100 0.000 1.010 163 G CA 0.351 45.341 45.100 -0.183 0.000 0.736 163 G HN 0.280 nan 8.290 nan 0.000 0.513 164 V N -3.031 116.843 119.914 -0.066 0.000 3.096 164 V HA 0.421 4.547 4.120 0.011 0.000 0.306 164 V C 1.164 177.281 176.094 0.038 0.000 1.088 164 V CA 0.566 62.872 62.300 0.010 0.000 1.129 164 V CB 1.034 32.905 31.823 0.079 0.000 1.014 164 V HN 0.147 nan 8.190 nan 0.000 0.486 165 D N 0.813 121.263 120.400 0.083 0.000 2.277 165 D HA 0.166 4.812 4.640 0.011 0.000 0.209 165 D C 0.238 176.595 176.300 0.095 0.000 0.970 165 D CA 0.964 55.019 54.000 0.091 0.000 0.874 165 D CB 1.096 41.976 40.800 0.134 0.000 0.982 165 D HN 0.427 nan 8.370 nan 0.000 0.504 166 V N 0.646 120.621 119.914 0.102 0.000 2.789 166 V HA 0.618 4.744 4.120 0.011 0.000 0.311 166 V C -0.783 175.296 176.094 -0.026 0.000 1.073 166 V CA -0.922 61.376 62.300 -0.004 0.000 0.921 166 V CB 2.076 33.839 31.823 -0.100 0.000 1.009 166 V HN 0.075 nan 8.190 nan 0.000 0.426 167 A N 4.091 126.829 122.820 -0.138 0.000 2.343 167 A HA 0.919 5.246 4.320 0.011 0.000 0.316 167 A C -1.050 176.342 177.584 -0.321 0.000 1.104 167 A CA -0.529 51.374 52.037 -0.224 0.000 0.768 167 A CB 1.673 20.502 19.000 -0.286 0.000 1.213 167 A HN 0.685 nan 8.150 nan 0.000 0.456 168 V N 1.130 120.849 119.914 -0.325 0.000 2.769 168 V HA 0.939 5.065 4.120 0.011 0.000 0.312 168 V C 0.602 176.615 176.094 -0.135 0.000 1.061 168 V CA 0.267 62.435 62.300 -0.219 0.000 0.931 168 V CB 1.744 33.409 31.823 -0.264 0.000 1.010 168 V HN 1.550 nan 8.190 nan 0.000 0.433 169 G N 1.370 110.186 108.800 0.027 0.000 2.506 169 G HA2 0.604 4.570 3.960 0.011 0.000 0.292 169 G HA3 0.604 4.570 3.960 0.011 0.000 0.292 169 G C -0.449 174.466 174.900 0.026 0.000 1.425 169 G CA -0.067 45.026 45.100 -0.012 0.000 0.788 169 G HN 1.015 nan 8.290 nan 0.000 0.490 170 G N -0.727 108.043 108.800 -0.050 0.000 2.599 170 G HA2 0.436 4.402 3.960 0.011 0.000 0.264 170 G HA3 0.436 4.402 3.960 0.011 0.000 0.264 170 G C 1.217 176.037 174.900 -0.133 0.000 1.200 170 G CA -0.544 44.519 45.100 -0.061 0.000 0.896 170 G HN 0.439 nan 8.290 nan 0.000 0.536 171 M N -0.224 119.299 119.600 -0.129 0.000 2.435 171 M HA -0.084 4.403 4.480 0.011 0.000 0.262 171 M C 2.157 178.313 176.300 -0.240 0.000 1.065 171 M CA 1.131 56.303 55.300 -0.213 0.000 1.076 171 M CB -0.904 31.633 32.600 -0.105 0.000 1.403 171 M HN 0.658 nan 8.290 nan 0.000 0.454 172 E N -0.008 120.089 120.200 -0.170 0.000 2.265 172 E HA -0.165 4.192 4.350 0.011 0.000 0.196 172 E C 1.832 178.313 176.600 -0.198 0.000 0.996 172 E CA 0.802 57.114 56.400 -0.146 0.000 0.832 172 E CB -0.091 29.552 29.700 -0.095 0.000 0.756 172 E HN 0.471 nan 8.360 nan 0.000 0.491 173 Q N 0.159 119.786 119.800 -0.287 0.000 2.403 173 Q HA 0.003 4.350 4.340 0.011 0.000 0.203 173 Q C 1.808 177.510 176.000 -0.496 0.000 0.932 173 Q CA 0.417 55.981 55.803 -0.397 0.000 0.945 173 Q CB -0.012 28.419 28.738 -0.512 0.000 1.045 173 Q HN 0.453 nan 8.270 nan 0.000 0.511 174 R N 0.712 120.913 120.500 -0.498 0.000 2.105 174 R HA -0.085 4.261 4.340 0.011 0.000 0.239 174 R C 1.621 177.867 176.300 -0.090 0.000 1.135 174 R CA 1.169 57.038 56.100 -0.386 0.000 0.967 174 R CB -0.192 29.871 30.300 -0.395 0.000 0.861 174 R HN 0.036 nan 8.270 nan 0.000 0.442 175 K N 0.650 120.993 120.400 -0.095 0.000 2.097 175 K HA -0.003 4.323 4.320 0.011 0.000 0.205 175 K C 2.175 178.777 176.600 0.004 0.000 1.050 175 K CA 1.429 57.701 56.287 -0.025 0.000 0.938 175 K CB -0.124 32.356 32.500 -0.032 0.000 0.718 175 K HN 0.220 nan 8.250 nan 0.000 0.442 176 I N 0.321 120.869 120.570 -0.036 0.000 2.226 176 I HA -0.290 3.887 4.170 0.011 0.000 0.245 176 I C 2.059 178.242 176.117 0.110 0.000 1.100 176 I CA 1.468 62.779 61.300 0.017 0.000 1.374 176 I CB -0.335 37.655 38.000 -0.016 0.000 1.057 176 I HN 0.295 nan 8.210 nan 0.000 0.413 177 H N -0.286 118.835 119.070 0.085 0.000 2.389 177 H HA -0.125 4.436 4.556 0.010 0.000 0.299 177 H C 2.324 177.712 175.328 0.100 0.000 1.081 177 H CA 0.883 57.004 56.048 0.122 0.000 1.345 177 H CB 0.135 30.029 29.762 0.220 0.000 1.393 177 H HN 0.189 nan 8.280 nan 0.000 0.520 178 M N 0.278 120.000 119.600 0.205 0.000 2.117 178 M HA -0.167 4.320 4.480 0.011 0.000 0.262 178 M C 2.390 178.750 176.300 0.099 0.000 1.065 178 M CA 1.107 56.485 55.300 0.130 0.000 1.114 178 M CB -0.817 31.838 32.600 0.092 0.000 1.361 178 M HN 0.351 nan 8.290 nan 0.000 0.408 179 L N -0.027 121.253 121.223 0.095 0.000 2.017 179 L HA -0.197 4.150 4.340 0.011 0.000 0.208 179 L C 2.607 179.525 176.870 0.080 0.000 1.073 179 L CA 1.541 56.426 54.840 0.075 0.000 0.745 179 L CB -0.562 41.540 42.059 0.071 0.000 0.894 179 L HN 0.280 nan 8.230 nan 0.000 0.432 180 A N -0.091 122.798 122.820 0.115 0.000 1.908 180 A HA -0.254 4.073 4.320 0.011 0.000 0.218 180 A C 2.242 179.873 177.584 0.077 0.000 1.181 180 A CA 1.688 53.790 52.037 0.108 0.000 0.627 180 A CB -0.538 18.561 19.000 0.164 0.000 0.818 180 A HN 0.401 nan 8.150 nan 0.000 0.445 181 R N -0.881 119.667 120.500 0.081 0.000 2.189 181 R HA -0.090 4.256 4.340 0.011 0.000 0.223 181 R C 2.168 178.493 176.300 0.042 0.000 1.092 181 R CA 1.288 57.421 56.100 0.055 0.000 0.989 181 R CB -0.121 30.213 30.300 0.056 0.000 0.876 181 R HN 0.800 nan 8.270 nan 0.000 0.457 182 E N 0.601 120.828 120.200 0.044 0.000 2.190 182 E HA -0.064 4.292 4.350 0.011 0.000 0.191 182 E C 1.617 178.229 176.600 0.020 0.000 0.978 182 E CA 0.501 56.919 56.400 0.031 0.000 0.839 182 E CB 0.293 30.012 29.700 0.033 0.000 0.787 182 E HN 0.267 nan 8.360 nan 0.000 0.473 183 L N 0.717 121.951 121.223 0.019 0.000 2.354 183 L HA 0.198 4.544 4.340 0.011 0.000 0.212 183 L C 1.042 177.897 176.870 -0.025 0.000 1.091 183 L CA -0.065 54.774 54.840 -0.002 0.000 0.828 183 L CB 0.134 42.191 42.059 -0.002 0.000 0.973 183 L HN 0.059 nan 8.230 nan 0.000 0.461 184 L N 0.446 121.660 121.223 -0.014 0.000 2.418 184 L HA 0.132 4.479 4.340 0.011 0.000 0.265 184 L C -1.096 175.774 176.870 -0.001 0.000 1.143 184 L CA -1.463 53.359 54.840 -0.031 0.000 0.809 184 L CB 0.188 42.261 42.059 0.023 0.000 1.124 184 L HN -0.163 nan 8.230 nan 0.000 0.456 185 P HA -0.094 nan 4.420 nan 0.000 0.217 185 P C -0.182 177.142 177.300 0.039 0.000 1.150 185 P CA 1.157 64.274 63.100 0.028 0.000 0.832 185 P CB 0.199 31.932 31.700 0.055 0.000 0.787 186 K N 0.717 121.154 120.400 0.061 0.000 2.235 186 K HA 0.193 4.520 4.320 0.011 0.000 0.266 186 K C -0.431 176.194 176.600 0.043 0.000 0.980 186 K CA -0.620 55.694 56.287 0.045 0.000 0.849 186 K CB 0.759 33.285 32.500 0.043 0.000 1.098 186 K HN -0.156 nan 8.250 nan 0.000 0.445 187 K N 3.057 123.474 120.400 0.029 0.000 2.312 187 K HA 0.099 4.425 4.320 0.011 0.000 0.287 187 K C -0.263 176.349 176.600 0.019 0.000 1.062 187 K CA -0.426 55.876 56.287 0.025 0.000 0.934 187 K CB 1.608 34.120 32.500 0.019 0.000 1.027 187 K HN 0.345 nan 8.250 nan 0.000 0.478 188 V N 4.260 124.183 119.914 0.015 0.000 2.546 188 V HA 0.113 4.239 4.120 0.011 0.000 0.284 188 V C -0.109 175.961 176.094 -0.039 0.000 1.050 188 V CA -0.647 61.652 62.300 -0.002 0.000 0.981 188 V CB 1.529 33.353 31.823 0.001 0.000 0.990 188 V HN 0.452 nan 8.190 nan 0.000 0.474 189 V N 6.732 126.623 119.914 -0.038 0.000 2.508 189 V HA 0.184 4.311 4.120 0.011 0.000 0.281 189 V C 0.286 176.284 176.094 -0.160 0.000 1.041 189 V CA -0.174 62.087 62.300 -0.065 0.000 1.016 189 V CB 0.669 32.480 31.823 -0.019 0.000 0.984 189 V HN 1.021 nan 8.190 nan 0.000 0.478 190 C N 6.834 125.997 119.300 -0.228 0.000 2.303 190 C HA 0.597 5.063 4.460 0.011 0.000 0.326 190 C C 0.171 174.858 174.990 -0.505 0.000 1.285 190 C CA -0.796 57.976 59.018 -0.410 0.000 1.675 190 C CB -0.025 27.463 27.740 -0.420 0.000 2.289 190 C HN 0.701 nan 8.230 nan 0.000 0.512 191 I N 3.304 123.606 120.570 -0.445 0.000 2.355 191 I HA 0.315 4.491 4.170 0.011 0.000 0.288 191 I C -0.257 175.690 176.117 -0.282 0.000 0.999 191 I CA -0.172 60.912 61.300 -0.361 0.000 1.163 191 I CB 0.715 38.556 38.000 -0.266 0.000 1.316 191 I HN 0.729 nan 8.210 nan 0.000 0.454 192 H N 5.042 124.076 119.070 -0.059 0.000 2.481 192 H HA 0.387 4.949 4.556 0.010 0.000 0.333 192 H C -0.535 174.743 175.328 -0.083 0.000 1.066 192 H CA -1.005 55.014 56.048 -0.048 0.000 1.209 192 H CB 1.193 30.948 29.762 -0.012 0.000 1.445 192 H HN 0.471 nan 8.280 nan 0.000 0.488 193 N N 4.058 122.775 118.700 0.028 0.000 2.508 193 N HA 0.168 4.914 4.740 0.011 0.000 0.285 193 N C -2.451 173.002 175.510 -0.095 0.000 1.144 193 N CA -1.686 51.315 53.050 -0.081 0.000 0.978 193 N CB 1.226 39.639 38.487 -0.123 0.000 1.180 193 N HN 0.428 nan 8.380 nan 0.000 0.484 194 P HA 0.068 nan 4.420 nan 0.000 0.272 194 P C -0.471 176.735 177.300 -0.156 0.000 1.230 194 P CA -0.206 62.804 63.100 -0.150 0.000 0.788 194 P CB 0.815 32.400 31.700 -0.191 0.000 0.949 195 V N 3.216 123.079 119.914 -0.085 0.000 2.383 195 V HA 0.178 4.304 4.120 0.011 0.000 0.275 195 V C 0.852 176.926 176.094 -0.033 0.000 1.036 195 V CA -0.590 61.676 62.300 -0.057 0.000 0.889 195 V CB 0.588 32.389 31.823 -0.036 0.000 0.985 195 V HN 0.366 nan 8.190 nan 0.000 0.459 196 L N 3.846 125.056 121.223 -0.022 0.000 2.452 196 L HA 0.287 4.634 4.340 0.011 0.000 0.267 196 L C 0.819 177.714 176.870 0.043 0.000 1.188 196 L CA 0.078 54.940 54.840 0.036 0.000 0.821 196 L CB 0.602 42.709 42.059 0.080 0.000 1.102 196 L HN 0.581 nan 8.230 nan 0.000 0.470 197 T N 1.191 115.789 114.554 0.073 0.000 2.910 197 T HA 0.293 4.650 4.350 0.011 0.000 0.293 197 T C 0.533 175.264 174.700 0.051 0.000 1.015 197 T CA -0.396 61.739 62.100 0.059 0.000 1.094 197 T CB 1.407 70.328 68.868 0.088 0.000 0.968 197 T HN 0.762 nan 8.240 nan 0.000 0.521 198 G N 1.124 109.937 108.800 0.022 0.000 2.614 198 G HA2 0.272 4.238 3.960 0.011 0.000 0.239 198 G HA3 0.272 4.238 3.960 0.011 0.000 0.239 198 G C 1.124 176.042 174.900 0.031 0.000 1.240 198 G CA -0.614 44.493 45.100 0.012 0.000 0.842 198 G HN 0.807 nan 8.290 nan 0.000 0.584 199 L N 0.456 121.690 121.223 0.018 0.000 2.127 199 L HA -0.102 4.245 4.340 0.011 0.000 0.211 199 L C 2.308 179.217 176.870 0.066 0.000 1.089 199 L CA 1.627 56.489 54.840 0.037 0.000 0.757 199 L CB -0.208 41.847 42.059 -0.006 0.000 0.899 199 L HN 0.720 nan 8.230 nan 0.000 0.434 200 D N -1.105 119.309 120.400 0.023 0.000 2.340 200 D HA 0.037 4.683 4.640 0.011 0.000 0.220 200 D C 1.518 177.782 176.300 -0.060 0.000 1.039 200 D CA 0.757 54.770 54.000 0.021 0.000 0.866 200 D CB 0.153 40.940 40.800 -0.023 0.000 0.913 200 D HN 0.251 nan 8.370 nan 0.000 0.523 201 G N -0.001 108.757 108.800 -0.070 0.000 2.205 201 G HA2 -0.312 3.654 3.960 0.011 0.000 0.261 201 G HA3 -0.312 3.654 3.960 0.011 0.000 0.261 201 G C -0.017 174.705 174.900 -0.297 0.000 0.980 201 G CA 0.110 45.023 45.100 -0.311 0.000 0.632 201 G HN 0.412 nan 8.290 nan 0.000 0.533 202 E N 0.893 120.983 120.200 -0.184 0.000 2.001 202 E HA 0.532 4.888 4.350 0.011 0.000 0.279 202 E C 0.932 177.485 176.600 -0.077 0.000 1.045 202 E CA 1.153 57.474 56.400 -0.133 0.000 0.833 202 E CB 0.440 30.078 29.700 -0.104 0.000 1.077 202 E HN 1.548 nan 8.360 nan 0.000 0.397 203 G N 3.117 111.878 108.800 -0.065 0.000 2.796 203 G HA2 -0.238 3.728 3.960 0.011 0.000 0.226 203 G HA3 -0.238 3.728 3.960 0.011 0.000 0.226 203 G C -0.664 174.222 174.900 -0.023 0.000 1.381 203 G CA -0.897 44.180 45.100 -0.038 0.000 0.867 203 G HN 0.329 nan 8.290 nan 0.000 0.552 204 K N -0.286 120.104 120.400 -0.016 0.000 2.202 204 K HA 0.376 4.703 4.320 0.011 0.000 0.264 204 K C 1.085 177.678 176.600 -0.012 0.000 1.010 204 K CA -0.668 55.613 56.287 -0.009 0.000 0.940 204 K CB 0.940 33.432 32.500 -0.012 0.000 0.983 204 K HN 0.695 nan 8.250 nan 0.000 0.475 205 M N 1.464 121.053 119.600 -0.018 0.000 2.239 205 M HA -0.022 4.464 4.480 0.011 0.000 0.348 205 M C -0.198 176.052 176.300 -0.083 0.000 1.239 205 M CA 0.842 56.113 55.300 -0.049 0.000 1.114 205 M CB 0.441 32.993 32.600 -0.079 0.000 1.641 205 M HN 0.634 nan 8.290 nan 0.000 0.453 206 S N 2.391 118.064 115.700 -0.045 0.000 2.537 206 S HA 0.345 4.821 4.470 0.011 0.000 0.271 206 S C 0.227 174.910 174.600 0.139 0.000 1.148 206 S CA -0.673 57.534 58.200 0.011 0.000 0.868 206 S CB 1.785 65.017 63.200 0.052 0.000 1.115 206 S HN 0.816 nan 8.310 nan 0.000 0.461 207 S N 2.159 117.945 115.700 0.143 0.000 2.399 207 S HA -0.094 4.382 4.470 0.011 0.000 0.231 207 S C 1.984 176.749 174.600 0.274 0.000 1.022 207 S CA 1.764 60.057 58.200 0.156 0.000 0.983 207 S CB -0.405 62.879 63.200 0.140 0.000 0.803 207 S HN 0.985 nan 8.310 nan 0.000 0.480 208 S N 0.650 116.459 115.700 0.181 0.000 2.496 208 S HA 0.162 4.639 4.470 0.011 0.000 0.224 208 S C 1.396 176.072 174.600 0.125 0.000 0.996 208 S CA 0.284 58.569 58.200 0.141 0.000 0.927 208 S CB -0.045 63.209 63.200 0.089 0.000 0.774 208 S HN 0.182 nan 8.310 nan 0.000 0.524 209 K N 1.076 121.557 120.400 0.134 0.000 2.404 209 K HA 0.250 4.576 4.320 0.011 0.000 0.194 209 K C 1.213 177.837 176.600 0.040 0.000 1.023 209 K CA 0.538 56.869 56.287 0.074 0.000 1.094 209 K CB -0.427 32.100 32.500 0.045 0.000 0.841 209 K HN 0.536 nan 8.250 nan 0.000 0.523 210 G N 3.893 112.745 108.800 0.087 0.000 2.356 210 G HA2 -0.272 3.695 3.960 0.011 0.000 0.296 210 G HA3 -0.272 3.695 3.960 0.011 0.000 0.296 210 G C -0.046 174.648 174.900 -0.343 0.000 1.022 210 G CA 0.763 45.748 45.100 -0.192 0.000 0.961 210 G HN 0.470 nan 8.290 nan 0.000 0.510 211 N N -0.747 117.805 118.700 -0.246 0.000 2.480 211 N HA 0.443 5.189 4.740 0.011 0.000 0.281 211 N C -0.043 175.380 175.510 -0.144 0.000 1.381 211 N CA -0.575 52.367 53.050 -0.180 0.000 0.903 211 N CB -0.107 38.344 38.487 -0.060 0.000 1.274 211 N HN 0.583 nan 8.380 nan 0.000 0.505 212 F N -1.442 118.467 119.950 -0.068 0.000 2.631 212 F HA 0.727 5.260 4.527 0.011 0.000 0.328 212 F C -0.603 175.184 175.800 -0.020 0.000 1.067 212 F CA -1.845 56.104 58.000 -0.086 0.000 0.969 212 F CB 1.021 39.903 39.000 -0.197 0.000 1.332 212 F HN -0.236 nan 8.300 nan 0.000 0.490 213 I N 2.084 122.837 120.570 0.305 0.000 2.339 213 I HA 0.586 4.762 4.170 0.011 0.000 0.290 213 I C -0.064 176.283 176.117 0.384 0.000 0.994 213 I CA -0.933 60.499 61.300 0.221 0.000 1.191 213 I CB 1.481 39.526 38.000 0.075 0.000 1.343 213 I HN 0.929 nan 8.210 nan 0.000 0.458 214 A N 5.198 128.251 122.820 0.389 0.000 2.316 214 A HA 0.368 4.694 4.320 0.011 0.000 0.284 214 A C 1.144 178.782 177.584 0.090 0.000 1.115 214 A CA -0.500 51.698 52.037 0.268 0.000 0.812 214 A CB 0.990 20.161 19.000 0.284 0.000 1.064 214 A HN 0.763 nan 8.150 nan 0.000 0.489 215 V N -0.750 119.164 119.914 -0.001 0.000 2.720 215 V HA -0.107 4.019 4.120 0.011 0.000 0.256 215 V C 0.939 176.985 176.094 -0.080 0.000 1.082 215 V CA 2.220 64.459 62.300 -0.103 0.000 1.101 215 V CB -0.840 30.846 31.823 -0.229 0.000 0.693 215 V HN 0.842 nan 8.190 nan 0.000 0.479 216 D N -1.277 119.107 120.400 -0.027 0.000 2.424 216 D HA 0.099 4.745 4.640 0.011 0.000 0.220 216 D C 0.023 176.331 176.300 0.013 0.000 1.150 216 D CA -0.460 53.533 54.000 -0.012 0.000 0.831 216 D CB -0.428 40.376 40.800 0.008 0.000 0.981 216 D HN 0.398 nan 8.370 nan 0.000 0.500 217 D N 1.256 121.672 120.400 0.027 0.000 2.400 217 D HA 0.039 4.685 4.640 0.011 0.000 0.238 217 D C 0.754 177.059 176.300 0.009 0.000 1.157 217 D CA 0.210 54.229 54.000 0.031 0.000 0.889 217 D CB 1.157 41.981 40.800 0.040 0.000 1.199 217 D HN 0.220 nan 8.370 nan 0.000 0.436 218 S N 1.638 117.342 115.700 0.007 0.000 2.593 218 S HA 0.219 4.695 4.470 0.011 0.000 0.269 218 S C -1.839 172.760 174.600 -0.001 0.000 1.334 218 S CA -1.004 57.197 58.200 0.000 0.000 1.015 218 S CB 1.446 64.645 63.200 -0.000 0.000 0.912 218 S HN 0.144 nan 8.310 nan 0.000 0.541 219 P HA -0.112 nan 4.420 nan 0.000 0.215 219 P C 1.448 178.747 177.300 -0.001 0.000 1.153 219 P CA 1.294 64.393 63.100 -0.001 0.000 0.853 219 P CB 0.032 31.732 31.700 0.000 0.000 0.788 220 E N -0.266 119.933 120.200 -0.002 0.000 2.118 220 E HA -0.258 4.098 4.350 0.011 0.000 0.195 220 E C 2.067 178.664 176.600 -0.006 0.000 0.992 220 E CA 1.073 57.471 56.400 -0.003 0.000 0.804 220 E CB -0.166 29.532 29.700 -0.003 0.000 0.741 220 E HN 0.261 nan 8.360 nan 0.000 0.458 221 E N 0.183 120.379 120.200 -0.006 0.000 2.072 221 E HA -0.168 4.188 4.350 0.011 0.000 0.191 221 E C 2.130 178.724 176.600 -0.011 0.000 0.985 221 E CA 0.882 57.276 56.400 -0.010 0.000 0.801 221 E CB -0.033 29.664 29.700 -0.005 0.000 0.750 221 E HN 0.317 nan 8.360 nan 0.000 0.452 222 I N 0.702 121.269 120.570 -0.006 0.000 2.179 222 I HA -0.292 3.884 4.170 0.011 0.000 0.242 222 I C 2.652 178.764 176.117 -0.007 0.000 1.088 222 I CA 1.176 62.473 61.300 -0.006 0.000 1.357 222 I CB -0.246 37.751 38.000 -0.005 0.000 1.051 222 I HN 0.080 nan 8.210 nan 0.000 0.409 223 R N 0.722 121.218 120.500 -0.005 0.000 2.091 223 R HA -0.159 4.188 4.340 0.011 0.000 0.238 223 R C 2.438 178.732 176.300 -0.009 0.000 1.136 223 R CA 1.562 57.659 56.100 -0.005 0.000 0.959 223 R CB -0.541 29.757 30.300 -0.003 0.000 0.856 223 R HN 0.382 nan 8.270 nan 0.000 0.437 224 A N 1.520 124.333 122.820 -0.012 0.000 1.898 224 A HA -0.170 4.157 4.320 0.011 0.000 0.216 224 A C 1.923 179.495 177.584 -0.019 0.000 1.181 224 A CA 1.318 53.345 52.037 -0.016 0.000 0.620 224 A CB -0.220 18.769 19.000 -0.018 0.000 0.819 224 A HN 0.202 nan 8.150 nan 0.000 0.442 225 K N -0.545 119.840 120.400 -0.023 0.000 2.057 225 K HA 0.012 4.338 4.320 0.011 0.000 0.206 225 K C 1.764 178.355 176.600 -0.015 0.000 1.050 225 K CA 1.408 57.677 56.287 -0.030 0.000 0.935 225 K CB -0.288 32.188 32.500 -0.040 0.000 0.715 225 K HN 0.517 nan 8.250 nan 0.000 0.439 226 I N 1.149 121.714 120.570 -0.008 0.000 2.353 226 I HA -0.239 3.938 4.170 0.011 0.000 0.248 226 I C 2.513 178.628 176.117 -0.003 0.000 1.119 226 I CA 0.959 62.258 61.300 -0.001 0.000 1.417 226 I CB -0.126 37.874 38.000 0.001 0.000 1.078 226 I HN 0.140 nan 8.210 nan 0.000 0.421 227 K N 2.091 122.486 120.400 -0.008 0.000 2.063 227 K HA -0.211 4.115 4.320 0.011 0.000 0.208 227 K C 1.887 178.484 176.600 -0.004 0.000 1.048 227 K CA 1.671 57.951 56.287 -0.011 0.000 0.928 227 K CB 0.017 32.508 32.500 -0.015 0.000 0.713 227 K HN 0.357 nan 8.250 nan 0.000 0.442 228 K N -0.372 120.027 120.400 -0.002 0.000 2.444 228 K HA 0.214 4.541 4.320 0.011 0.000 0.193 228 K C 0.284 176.898 176.600 0.025 0.000 1.024 228 K CA 0.095 56.386 56.287 0.007 0.000 1.077 228 K CB 0.379 32.878 32.500 -0.002 0.000 0.833 228 K HN 0.028 nan 8.250 nan 0.000 0.517 229 A N 1.813 124.650 122.820 0.027 0.000 2.425 229 A HA 0.031 4.357 4.320 0.011 0.000 0.242 229 A C -0.747 176.894 177.584 0.095 0.000 1.077 229 A CA -0.381 51.692 52.037 0.059 0.000 0.781 229 A CB -0.168 18.860 19.000 0.046 0.000 1.020 229 A HN 0.395 nan 8.150 nan 0.000 0.494 230 Y N 0.702 121.006 120.300 0.006 0.000 2.544 230 Y HA 0.322 4.878 4.550 0.010 0.000 0.330 230 Y C 0.295 176.213 175.900 0.030 0.000 1.136 230 Y CA 0.120 58.230 58.100 0.017 0.000 1.417 230 Y CB 0.467 38.937 38.460 0.017 0.000 1.229 230 Y HN 0.706 nan 8.280 nan 0.000 0.532 231 C N 10.531 129.582 119.300 -0.415 0.000 2.890 231 C HA 0.288 4.755 4.460 0.011 0.000 0.264 231 C C -2.821 172.033 174.990 -0.228 0.000 0.934 231 C CA -1.329 57.512 59.018 -0.295 0.000 1.016 231 C CB -1.068 26.614 27.740 -0.096 0.000 1.704 231 C HN 0.809 nan 8.230 nan 0.000 0.671 232 P HA 0.310 nan 4.420 nan 0.000 0.271 232 P C 0.198 177.427 177.300 -0.118 0.000 1.220 232 P CA 0.580 63.545 63.100 -0.225 0.000 0.768 232 P CB 0.974 32.527 31.700 -0.245 0.000 0.848 233 A N 3.171 125.853 122.820 -0.231 0.000 2.587 233 A HA 0.329 4.655 4.320 0.011 0.000 0.235 233 A C 1.661 178.947 177.584 -0.497 0.000 1.044 233 A CA 0.869 52.620 52.037 -0.477 0.000 0.754 233 A CB -1.412 17.339 19.000 -0.415 0.000 0.968 233 A HN 0.934 nan 8.150 nan 0.000 0.509 234 G N 0.832 109.078 108.800 -0.923 0.000 2.220 234 G HA2 -0.211 3.755 3.960 0.011 0.000 0.269 234 G HA3 -0.211 3.755 3.960 0.011 0.000 0.269 234 G C 0.293 175.118 174.900 -0.124 0.000 0.977 234 G CA 0.456 45.258 45.100 -0.497 0.000 0.634 234 G HN 1.551 nan 8.290 nan 0.000 0.539 235 V N 1.102 121.032 119.914 0.026 0.000 2.364 235 V HA 0.439 4.565 4.120 0.011 0.000 0.272 235 V C 1.353 177.617 176.094 0.283 0.000 1.036 235 V CA 0.065 62.446 62.300 0.135 0.000 0.880 235 V CB 1.506 33.366 31.823 0.062 0.000 0.991 235 V HN 0.101 nan 8.190 nan 0.000 0.460 236 V N 3.371 123.413 119.914 0.213 0.000 2.922 236 V HA 0.074 4.200 4.120 0.011 0.000 0.242 236 V C 1.101 177.280 176.094 0.142 0.000 1.094 236 V CA 0.283 62.691 62.300 0.181 0.000 1.106 236 V CB -0.044 31.878 31.823 0.166 0.000 0.799 236 V HN 0.969 nan 8.190 nan 0.000 0.474 237 E N 1.813 122.094 120.200 0.135 0.000 2.417 237 E HA 0.179 4.535 4.350 0.011 0.000 0.261 237 E C 1.023 177.722 176.600 0.165 0.000 1.000 237 E CA 0.711 57.188 56.400 0.129 0.000 0.919 237 E CB 0.222 29.985 29.700 0.106 0.000 0.955 237 E HN 0.510 nan 8.360 nan 0.000 0.455 238 G N 3.279 112.173 108.800 0.156 0.000 2.179 238 G HA2 -0.319 3.647 3.960 0.011 0.000 0.257 238 G HA3 -0.319 3.647 3.960 0.011 0.000 0.257 238 G C 0.039 175.111 174.900 0.287 0.000 1.010 238 G CA 0.398 45.610 45.100 0.188 0.000 0.736 238 G HN 0.689 nan 8.290 nan 0.000 0.513 239 N N 0.629 119.453 118.700 0.208 0.000 2.485 239 N HA 0.337 5.084 4.740 0.011 0.000 0.243 239 N C -0.425 175.156 175.510 0.119 0.000 0.987 239 N CA -1.891 51.249 53.050 0.151 0.000 0.940 239 N CB 1.738 40.245 38.487 0.034 0.000 1.122 239 N HN 0.113 nan 8.380 nan 0.000 0.509 240 P HA -0.131 nan 4.420 nan 0.000 0.219 240 P C 1.405 178.761 177.300 0.092 0.000 1.146 240 P CA 0.735 63.912 63.100 0.127 0.000 0.808 240 P CB 0.551 32.328 31.700 0.128 0.000 0.779 241 I N -1.062 119.528 120.570 0.034 0.000 2.353 241 I HA -0.114 4.062 4.170 0.011 0.000 0.248 241 I C 2.495 178.603 176.117 -0.015 0.000 1.119 241 I CA 1.162 62.462 61.300 -0.000 0.000 1.417 241 I CB -1.413 36.552 38.000 -0.058 0.000 1.078 241 I HN -0.027 nan 8.210 nan 0.000 0.421 242 M N 0.347 119.907 119.600 -0.067 0.000 2.175 242 M HA -0.134 4.352 4.480 0.011 0.000 0.264 242 M C 2.120 178.442 176.300 0.036 0.000 1.063 242 M CA 1.333 56.621 55.300 -0.019 0.000 1.119 242 M CB -0.924 31.640 32.600 -0.060 0.000 1.377 242 M HN 0.295 nan 8.290 nan 0.000 0.415 243 E N 0.307 120.537 120.200 0.049 0.000 2.077 243 E HA -0.154 4.202 4.350 0.011 0.000 0.193 243 E C 2.039 178.724 176.600 0.142 0.000 0.989 243 E CA 1.103 57.544 56.400 0.068 0.000 0.800 243 E CB -0.151 29.695 29.700 0.244 0.000 0.746 243 E HN 0.460 nan 8.360 nan 0.000 0.452 244 I N 1.201 121.911 120.570 0.233 0.000 2.226 244 I HA -0.277 3.899 4.170 0.011 0.000 0.245 244 I C 2.561 178.844 176.117 0.277 0.000 1.100 244 I CA 0.950 62.485 61.300 0.392 0.000 1.374 244 I CB -0.323 37.826 38.000 0.249 0.000 1.057 244 I HN 0.087 nan 8.210 nan 0.000 0.413 245 A N 0.706 123.613 122.820 0.145 0.000 1.902 245 A HA -0.267 4.059 4.320 0.011 0.000 0.217 245 A C 2.403 180.045 177.584 0.097 0.000 1.181 245 A CA 1.984 54.128 52.037 0.178 0.000 0.623 245 A CB -0.511 18.643 19.000 0.258 0.000 0.818 245 A HN 0.385 nan 8.150 nan 0.000 0.443 246 K N -1.607 118.565 120.400 -0.380 0.000 2.025 246 K HA -0.132 4.195 4.320 0.011 0.000 0.207 246 K C 1.632 177.809 176.600 -0.705 0.000 1.049 246 K CA 1.690 57.346 56.287 -1.050 0.000 0.933 246 K CB -0.281 31.046 32.500 -1.956 0.000 0.714 246 K HN 0.609 nan 8.250 nan 0.000 0.438 247 Y N -1.557 118.529 120.300 -0.356 0.000 2.510 247 Y HA 0.062 4.619 4.550 0.011 0.000 0.273 247 Y C 1.181 176.580 175.900 -0.836 0.000 1.119 247 Y CA 0.100 57.833 58.100 -0.612 0.000 1.286 247 Y CB 0.433 38.412 38.460 -0.803 0.000 1.061 247 Y HN 0.006 nan 8.280 nan 0.000 0.542 248 F N -2.087 117.915 119.950 0.088 0.000 2.711 248 F HA 0.220 4.753 4.527 0.010 0.000 0.296 248 F C 0.217 176.046 175.800 0.048 0.000 1.096 248 F CA -0.402 57.635 58.000 0.062 0.000 1.280 248 F CB 0.109 39.170 39.000 0.103 0.000 1.060 248 F HN -0.241 nan 8.300 nan 0.000 0.608 249 L N 1.391 122.720 121.223 0.176 0.000 2.418 249 L HA 0.231 4.577 4.340 0.011 0.000 0.265 249 L C 0.371 177.212 176.870 -0.049 0.000 1.143 249 L CA -0.603 54.248 54.840 0.019 0.000 0.809 249 L CB 0.431 42.419 42.059 -0.120 0.000 1.124 249 L HN 0.219 nan 8.230 nan 0.000 0.456 250 E N 0.640 120.745 120.200 -0.158 0.000 2.212 250 E HA 0.534 4.890 4.350 0.011 0.000 0.270 250 E C -1.599 174.804 176.600 -0.328 0.000 0.956 250 E CA -0.691 55.664 56.400 -0.074 0.000 0.825 250 E CB 1.257 30.963 29.700 0.009 0.000 1.167 250 E HN 0.331 nan 8.360 nan 0.000 0.400 251 Y N 0.417 120.742 120.300 0.041 0.000 2.524 251 Y HA 0.395 4.951 4.550 0.010 0.000 0.344 251 Y C -2.034 173.885 175.900 0.032 0.000 1.012 251 Y CA -2.541 55.583 58.100 0.040 0.000 1.068 251 Y CB 0.967 39.452 38.460 0.041 0.000 1.249 251 Y HN 0.524 nan 8.280 nan 0.000 0.468 252 P HA 0.123 nan 4.420 nan 0.000 0.266 252 P C -1.346 175.975 177.300 0.034 0.000 1.195 252 P CA -0.172 63.018 63.100 0.150 0.000 0.768 252 P CB 0.488 32.244 31.700 0.094 0.000 0.838 253 L N 3.037 124.276 121.223 0.028 0.000 2.313 253 L HA 0.421 4.767 4.340 0.011 0.000 0.283 253 L C -0.445 176.428 176.870 0.005 0.000 1.013 253 L CA 0.137 54.921 54.840 -0.093 0.000 0.816 253 L CB 1.359 43.269 42.059 -0.248 0.000 1.236 253 L HN 0.275 nan 8.230 nan 0.000 0.419 254 T N 6.673 121.225 114.554 -0.004 0.000 2.744 254 T HA 0.519 4.876 4.350 0.011 0.000 0.291 254 T C 0.094 174.810 174.700 0.026 0.000 0.957 254 T CA 0.026 62.137 62.100 0.019 0.000 1.002 254 T CB 0.276 69.153 68.868 0.015 0.000 0.919 254 T HN 0.412 nan 8.240 nan 0.000 0.468 255 I N 3.928 124.522 120.570 0.041 0.000 2.328 255 I HA 0.264 4.441 4.170 0.011 0.000 0.287 255 I C 0.538 176.684 176.117 0.048 0.000 1.012 255 I CA -0.780 60.556 61.300 0.060 0.000 1.195 255 I CB 0.954 39.004 38.000 0.083 0.000 1.350 255 I HN 0.356 nan 8.210 nan 0.000 0.464 256 K N 6.777 127.214 120.400 0.061 0.000 2.350 256 K HA 0.414 4.740 4.320 0.011 0.000 0.279 256 K C -0.076 176.541 176.600 0.028 0.000 1.027 256 K CA -0.228 56.088 56.287 0.048 0.000 0.969 256 K CB 0.954 33.494 32.500 0.067 0.000 0.954 256 K HN 0.514 nan 8.250 nan 0.000 0.474 257 R N 3.653 124.114 120.500 -0.065 0.000 2.579 257 R HA 0.222 4.568 4.340 0.011 0.000 0.260 257 R C -3.123 173.085 176.300 -0.152 0.000 1.103 257 R CA -1.658 54.269 56.100 -0.288 0.000 0.942 257 R CB 1.630 31.645 30.300 -0.476 0.000 1.251 257 R HN 0.335 nan 8.270 nan 0.000 0.450 258 P HA 0.007 nan 4.420 nan 0.000 0.267 258 P C 0.252 177.507 177.300 -0.074 0.000 1.200 258 P CA -0.101 62.985 63.100 -0.023 0.000 0.772 258 P CB 0.674 32.409 31.700 0.058 0.000 0.855 259 E N 2.557 122.708 120.200 -0.081 0.000 2.153 259 E HA -0.206 4.150 4.350 0.011 0.000 0.194 259 E C 1.530 178.051 176.600 -0.131 0.000 0.988 259 E CA 1.324 57.673 56.400 -0.085 0.000 0.811 259 E CB -0.201 29.458 29.700 -0.069 0.000 0.746 259 E HN 0.588 nan 8.360 nan 0.000 0.466 260 K N -0.613 119.643 120.400 -0.240 0.000 2.442 260 K HA -0.069 4.257 4.320 0.011 0.000 0.198 260 K C 1.234 177.550 176.600 -0.474 0.000 1.042 260 K CA 1.005 57.056 56.287 -0.394 0.000 0.958 260 K CB -0.180 31.980 32.500 -0.566 0.000 0.766 260 K HN 0.083 nan 8.250 nan 0.000 0.474 261 F N -0.183 119.717 119.950 -0.083 0.000 2.683 261 F HA 0.317 4.850 4.527 0.011 0.000 0.306 261 F C 1.111 176.840 175.800 -0.117 0.000 1.102 261 F CA -0.184 57.756 58.000 -0.100 0.000 1.244 261 F CB 1.842 40.745 39.000 -0.161 0.000 1.029 261 F HN 0.300 nan 8.300 nan 0.000 0.545 262 G N -0.041 108.777 108.800 0.030 0.000 2.260 262 G HA2 0.114 4.080 3.960 0.011 0.000 0.179 262 G HA3 0.114 4.080 3.960 0.011 0.000 0.179 262 G C 0.557 175.442 174.900 -0.026 0.000 1.002 262 G CA -0.240 44.862 45.100 0.004 0.000 0.677 262 G HN 0.949 nan 8.290 nan 0.000 0.486 263 G N -0.163 108.608 108.800 -0.050 0.000 2.860 263 G HA2 0.149 4.116 3.960 0.011 0.000 0.553 263 G HA3 0.149 4.116 3.960 0.011 0.000 0.553 263 G C -0.434 174.436 174.900 -0.050 0.000 1.439 263 G CA 0.119 45.190 45.100 -0.049 0.000 0.879 263 G HN 0.852 nan 8.290 nan 0.000 0.545 264 D N 0.080 120.460 120.400 -0.033 0.000 2.472 264 D HA 0.413 5.060 4.640 0.011 0.000 0.237 264 D C 1.038 177.335 176.300 -0.004 0.000 1.141 264 D CA 0.934 54.924 54.000 -0.018 0.000 0.875 264 D CB 0.670 41.468 40.800 -0.003 0.000 1.192 264 D HN 0.867 nan 8.370 nan 0.000 0.450 265 L N -1.345 119.883 121.223 0.009 0.000 2.386 265 L HA 0.624 4.970 4.340 0.011 0.000 0.271 265 L C -0.393 176.499 176.870 0.036 0.000 0.993 265 L CA -0.857 53.996 54.840 0.022 0.000 0.819 265 L CB 2.039 44.115 42.059 0.029 0.000 1.294 265 L HN -0.037 nan 8.230 nan 0.000 0.414 266 T N 2.963 117.540 114.554 0.038 0.000 2.756 266 T HA 0.489 4.845 4.350 0.011 0.000 0.290 266 T C -0.091 174.649 174.700 0.066 0.000 0.985 266 T CA -0.452 61.678 62.100 0.049 0.000 0.955 266 T CB 1.345 70.237 68.868 0.040 0.000 0.930 266 T HN 0.591 nan 8.240 nan 0.000 0.451 267 V N 2.434 122.409 119.914 0.102 0.000 2.398 267 V HA 0.520 4.646 4.120 0.011 0.000 0.286 267 V C 0.583 176.794 176.094 0.195 0.000 1.026 267 V CA -0.785 61.593 62.300 0.132 0.000 0.868 267 V CB 1.379 33.302 31.823 0.167 0.000 0.982 267 V HN 0.679 nan 8.190 nan 0.000 0.443 268 N N 2.914 121.685 118.700 0.118 0.000 2.467 268 N HA 0.051 4.797 4.740 0.011 0.000 0.184 268 N C 0.584 176.136 175.510 0.070 0.000 1.106 268 N CA 0.940 54.059 53.050 0.116 0.000 0.892 268 N CB 0.444 38.964 38.487 0.055 0.000 0.969 268 N HN 0.997 nan 8.380 nan 0.000 0.454 269 S N -1.632 114.025 115.700 -0.071 0.000 2.588 269 S HA 0.183 4.660 4.470 0.011 0.000 0.269 269 S C 0.305 174.494 174.600 -0.685 0.000 1.157 269 S CA -0.867 57.074 58.200 -0.433 0.000 0.824 269 S CB 0.937 63.998 63.200 -0.231 0.000 1.126 269 S HN 0.037 nan 8.310 nan 0.000 0.464 270 Y N 1.565 121.224 120.300 -1.069 0.000 2.181 270 Y HA -0.024 4.533 4.550 0.011 0.000 0.288 270 Y C 1.937 177.672 175.900 -0.275 0.000 1.146 270 Y CA 2.458 60.177 58.100 -0.635 0.000 1.164 270 Y CB -0.472 37.696 38.460 -0.487 0.000 0.982 270 Y HN 0.834 nan 8.280 nan 0.000 0.515 271 E N 0.639 120.615 120.200 -0.373 0.000 2.097 271 E HA -0.215 4.141 4.350 0.011 0.000 0.196 271 E C 2.075 178.508 176.600 -0.278 0.000 1.000 271 E CA 1.962 58.181 56.400 -0.303 0.000 0.804 271 E CB -0.258 29.358 29.700 -0.141 0.000 0.740 271 E HN 0.653 nan 8.360 nan 0.000 0.454 272 E N -0.206 119.864 120.200 -0.217 0.000 2.072 272 E HA -0.163 4.194 4.350 0.011 0.000 0.191 272 E C 2.037 178.558 176.600 -0.132 0.000 0.985 272 E CA 0.729 57.051 56.400 -0.130 0.000 0.801 272 E CB -0.133 29.525 29.700 -0.071 0.000 0.750 272 E HN 0.115 nan 8.360 nan 0.000 0.452 273 L N 1.598 122.712 121.223 -0.182 0.000 2.046 273 L HA -0.209 4.137 4.340 0.011 0.000 0.208 273 L C 2.295 179.051 176.870 -0.190 0.000 1.077 273 L CA 1.884 56.648 54.840 -0.126 0.000 0.747 273 L CB -0.252 41.763 42.059 -0.074 0.000 0.896 273 L HN 0.081 nan 8.230 nan 0.000 0.432 274 E N -1.429 118.504 120.200 -0.445 0.000 2.110 274 E HA -0.228 4.128 4.350 0.011 0.000 0.193 274 E C 2.194 178.733 176.600 -0.102 0.000 0.988 274 E CA 1.199 57.401 56.400 -0.330 0.000 0.804 274 E CB -0.094 29.301 29.700 -0.507 0.000 0.745 274 E HN 0.564 nan 8.360 nan 0.000 0.458 275 S N 0.034 115.667 115.700 -0.111 0.000 2.345 275 S HA -0.101 4.375 4.470 0.011 0.000 0.220 275 S C 1.960 176.554 174.600 -0.010 0.000 1.031 275 S CA 0.966 59.136 58.200 -0.051 0.000 0.996 275 S CB -0.235 62.931 63.200 -0.056 0.000 0.882 275 S HN 0.290 nan 8.310 nan 0.000 0.445 276 L N -0.151 121.075 121.223 0.005 0.000 1.990 276 L HA -0.135 4.212 4.340 0.011 0.000 0.213 276 L C 2.287 179.198 176.870 0.069 0.000 1.072 276 L CA 1.776 56.639 54.840 0.037 0.000 0.755 276 L CB -0.583 41.511 42.059 0.058 0.000 0.889 276 L HN 0.341 nan 8.230 nan 0.000 0.432 277 F N 0.721 120.641 119.950 -0.050 0.000 2.134 277 F HA -0.220 4.314 4.527 0.011 0.000 0.299 277 F C 2.487 178.259 175.800 -0.047 0.000 1.097 277 F CA 1.582 59.556 58.000 -0.043 0.000 1.264 277 F CB -0.141 38.831 39.000 -0.047 0.000 1.001 277 F HN -0.109 nan 8.300 nan 0.000 0.479 278 K N -0.254 120.169 120.400 0.039 0.000 2.097 278 K HA -0.148 4.178 4.320 0.011 0.000 0.206 278 K C 1.278 177.818 176.600 -0.101 0.000 1.049 278 K CA 1.353 57.617 56.287 -0.038 0.000 0.933 278 K CB -0.268 32.236 32.500 0.007 0.000 0.717 278 K HN 0.237 nan 8.250 nan 0.000 0.442 279 N N 1.165 119.819 118.700 -0.077 0.000 2.449 279 N HA -0.013 4.733 4.740 0.011 0.000 0.191 279 N C -0.565 174.883 175.510 -0.103 0.000 1.161 279 N CA 0.401 53.407 53.050 -0.073 0.000 0.863 279 N CB 0.411 38.873 38.487 -0.040 0.000 0.980 279 N HN 0.123 nan 8.380 nan 0.000 0.458 280 K N 0.088 120.378 120.400 -0.183 0.000 3.071 280 K HA -0.202 4.124 4.320 0.011 0.000 0.265 280 K C 0.051 176.589 176.600 -0.103 0.000 1.060 280 K CA 0.585 56.743 56.287 -0.215 0.000 0.767 280 K CB -1.288 31.102 32.500 -0.184 0.000 1.241 280 K HN 0.432 nan 8.250 nan 0.000 0.486 281 E N 0.066 120.232 120.200 -0.057 0.000 2.447 281 E HA 0.015 4.371 4.350 0.011 0.000 0.195 281 E C 0.054 176.681 176.600 0.045 0.000 1.028 281 E CA 0.138 56.539 56.400 0.001 0.000 0.876 281 E CB 0.277 29.983 29.700 0.008 0.000 0.885 281 E HN 0.170 nan 8.360 nan 0.000 0.500 282 L N 1.108 122.365 121.223 0.056 0.000 2.372 282 L HA 0.239 4.586 4.340 0.011 0.000 0.274 282 L C -0.804 176.175 176.870 0.181 0.000 0.988 282 L CA -0.775 54.167 54.840 0.169 0.000 0.833 282 L CB 1.266 43.476 42.059 0.252 0.000 1.236 282 L HN -0.048 nan 8.230 nan 0.000 0.410 283 H N 6.151 125.310 119.070 0.148 0.000 2.652 283 H HA 0.250 4.812 4.556 0.011 0.000 0.349 283 H C -2.000 173.430 175.328 0.171 0.000 1.099 283 H CA -1.306 54.800 56.048 0.096 0.000 1.417 283 H CB 1.782 31.584 29.762 0.068 0.000 1.457 283 H HN 0.498 nan 8.280 nan 0.000 0.568 284 P HA -0.231 nan 4.420 nan 0.000 0.216 284 P C 1.970 179.364 177.300 0.158 0.000 1.154 284 P CA 1.726 64.902 63.100 0.127 0.000 0.865 284 P CB 0.005 31.654 31.700 -0.085 0.000 0.789 285 M N -2.082 117.705 119.600 0.312 0.000 2.080 285 M HA -0.245 4.241 4.480 0.011 0.000 0.260 285 M C 1.654 177.797 176.300 -0.261 0.000 1.068 285 M CA 2.056 57.293 55.300 -0.105 0.000 1.109 285 M CB -0.534 31.781 32.600 -0.475 0.000 1.342 285 M HN -0.056 nan 8.290 nan 0.000 0.405 286 Y N -0.279 120.096 120.300 0.126 0.000 2.395 286 Y HA -0.101 4.456 4.550 0.010 0.000 0.293 286 Y C 2.268 178.218 175.900 0.083 0.000 1.123 286 Y CA 0.673 58.821 58.100 0.081 0.000 1.227 286 Y CB -0.181 38.322 38.460 0.072 0.000 1.012 286 Y HN 0.278 nan 8.280 nan 0.000 0.552 287 L N 0.470 121.818 121.223 0.209 0.000 2.027 287 L HA -0.243 4.103 4.340 0.011 0.000 0.206 287 L C 2.000 178.903 176.870 0.055 0.000 1.074 287 L CA 1.869 56.779 54.840 0.116 0.000 0.745 287 L CB -0.333 41.757 42.059 0.051 0.000 0.898 287 L HN 0.235 nan 8.230 nan 0.000 0.433 288 K N -0.164 120.256 120.400 0.034 0.000 2.032 288 K HA -0.192 4.134 4.320 0.011 0.000 0.209 288 K C 1.800 178.410 176.600 0.016 0.000 1.048 288 K CA 1.771 58.063 56.287 0.009 0.000 0.927 288 K CB -0.196 32.300 32.500 -0.008 0.000 0.712 288 K HN 0.382 nan 8.250 nan 0.000 0.441 289 N N 0.860 119.571 118.700 0.017 0.000 2.104 289 N HA -0.161 4.585 4.740 0.011 0.000 0.190 289 N C 1.712 177.254 175.510 0.053 0.000 1.024 289 N CA 1.508 54.578 53.050 0.032 0.000 0.853 289 N CB -0.423 38.094 38.487 0.051 0.000 1.008 289 N HN 0.209 nan 8.380 nan 0.000 0.424 290 A N 0.666 123.531 122.820 0.074 0.000 1.898 290 A HA -0.047 4.280 4.320 0.011 0.000 0.216 290 A C 2.528 180.134 177.584 0.038 0.000 1.181 290 A CA 1.197 53.270 52.037 0.061 0.000 0.620 290 A CB -0.752 18.292 19.000 0.074 0.000 0.819 290 A HN 0.103 nan 8.150 nan 0.000 0.442 291 V N -0.110 119.827 119.914 0.037 0.000 2.343 291 V HA -0.238 3.888 4.120 0.011 0.000 0.247 291 V C 3.057 179.169 176.094 0.029 0.000 1.051 291 V CA 1.917 64.238 62.300 0.035 0.000 1.036 291 V CB -1.192 30.652 31.823 0.035 0.000 0.654 291 V HN 0.616 nan 8.190 nan 0.000 0.451 292 A N -0.318 122.515 122.820 0.022 0.000 1.877 292 A HA -0.197 4.129 4.320 0.011 0.000 0.216 292 A C 2.192 179.785 177.584 0.016 0.000 1.186 292 A CA 1.694 53.740 52.037 0.015 0.000 0.620 292 A CB -0.442 18.564 19.000 0.010 0.000 0.822 292 A HN 0.514 nan 8.150 nan 0.000 0.443 293 E N 0.142 120.354 120.200 0.021 0.000 2.077 293 E HA -0.150 4.206 4.350 0.011 0.000 0.193 293 E C 1.943 178.554 176.600 0.019 0.000 0.989 293 E CA 1.123 57.535 56.400 0.020 0.000 0.800 293 E CB -0.350 29.365 29.700 0.026 0.000 0.746 293 E HN 0.620 nan 8.360 nan 0.000 0.452 294 E N 0.828 121.039 120.200 0.019 0.000 2.106 294 E HA -0.072 4.284 4.350 0.011 0.000 0.192 294 E C 2.296 178.915 176.600 0.033 0.000 0.984 294 E CA 0.174 56.584 56.400 0.017 0.000 0.806 294 E CB -0.286 29.413 29.700 -0.001 0.000 0.750 294 E HN 0.231 nan 8.360 nan 0.000 0.458 295 L N 0.709 121.952 121.223 0.034 0.000 2.046 295 L HA -0.140 4.206 4.340 0.011 0.000 0.208 295 L C 2.378 179.258 176.870 0.016 0.000 1.077 295 L CA 0.946 55.804 54.840 0.031 0.000 0.747 295 L CB -0.252 41.810 42.059 0.005 0.000 0.896 295 L HN 0.114 nan 8.230 nan 0.000 0.432 296 I N 0.035 120.611 120.570 0.011 0.000 2.163 296 I HA -0.372 3.805 4.170 0.011 0.000 0.243 296 I C 2.464 178.587 176.117 0.010 0.000 1.085 296 I CA 1.526 62.829 61.300 0.005 0.000 1.347 296 I CB -0.223 37.781 38.000 0.006 0.000 1.044 296 I HN 0.225 nan 8.210 nan 0.000 0.408 297 K N 0.248 120.660 120.400 0.019 0.000 2.148 297 K HA -0.120 4.206 4.320 0.011 0.000 0.204 297 K C 2.027 178.649 176.600 0.037 0.000 1.050 297 K CA 1.057 57.358 56.287 0.024 0.000 0.942 297 K CB -0.014 32.500 32.500 0.024 0.000 0.724 297 K HN 0.210 nan 8.250 nan 0.000 0.446 298 I N 1.213 121.817 120.570 0.055 0.000 2.252 298 I HA -0.208 3.968 4.170 0.011 0.000 0.245 298 I C 2.067 178.223 176.117 0.066 0.000 1.102 298 I CA 1.541 62.900 61.300 0.099 0.000 1.385 298 I CB -0.743 37.358 38.000 0.169 0.000 1.064 298 I HN 0.169 nan 8.210 nan 0.000 0.414 299 L N -0.044 121.186 121.223 0.011 0.000 2.341 299 L HA -0.071 4.275 4.340 0.011 0.000 0.214 299 L C 2.443 179.282 176.870 -0.051 0.000 1.115 299 L CA 0.363 55.164 54.840 -0.064 0.000 0.820 299 L CB -0.517 41.491 42.059 -0.085 0.000 0.944 299 L HN 0.265 nan 8.230 nan 0.000 0.452 300 E N 1.766 121.956 120.200 -0.018 0.000 2.086 300 E HA -0.231 4.125 4.350 0.011 0.000 0.200 300 E C -0.592 175.999 176.600 -0.016 0.000 1.012 300 E CA 2.022 58.414 56.400 -0.013 0.000 0.812 300 E CB -0.989 28.711 29.700 0.001 0.000 0.743 300 E HN 0.326 nan 8.360 nan 0.000 0.453 301 P HA -0.089 nan 4.420 nan 0.000 0.221 301 P C 1.818 179.103 177.300 -0.025 0.000 1.150 301 P CA 1.050 64.146 63.100 -0.006 0.000 0.800 301 P CB -0.148 31.559 31.700 0.012 0.000 0.787 302 I N -0.006 120.531 120.570 -0.055 0.000 2.193 302 I HA -0.143 4.033 4.170 0.011 0.000 0.240 302 I C 3.048 179.123 176.117 -0.071 0.000 1.084 302 I CA 1.066 62.314 61.300 -0.086 0.000 1.365 302 I CB -0.554 37.341 38.000 -0.176 0.000 1.064 302 I HN -0.146 nan 8.210 nan 0.000 0.410 303 R N 1.745 122.207 120.500 -0.064 0.000 2.091 303 R HA -0.245 4.101 4.340 0.011 0.000 0.238 303 R C 2.358 178.643 176.300 -0.026 0.000 1.136 303 R CA 1.896 57.971 56.100 -0.041 0.000 0.959 303 R CB -0.205 30.076 30.300 -0.032 0.000 0.856 303 R HN 0.219 nan 8.270 nan 0.000 0.437 304 K N 0.356 120.742 120.400 -0.022 0.000 2.063 304 K HA -0.190 4.137 4.320 0.011 0.000 0.208 304 K C 2.119 178.711 176.600 -0.013 0.000 1.048 304 K CA 1.718 57.997 56.287 -0.013 0.000 0.928 304 K CB -0.021 32.474 32.500 -0.008 0.000 0.713 304 K HN 0.198 nan 8.250 nan 0.000 0.442 305 R N 0.305 120.795 120.500 -0.017 0.000 2.115 305 R HA -0.037 4.309 4.340 0.011 0.000 0.230 305 R C 2.341 178.630 176.300 -0.019 0.000 1.111 305 R CA 1.170 57.260 56.100 -0.016 0.000 0.976 305 R CB -0.194 30.095 30.300 -0.019 0.000 0.870 305 R HN 0.226 nan 8.270 nan 0.000 0.445 306 L N -0.103 121.106 121.223 -0.023 0.000 2.217 306 L HA -0.106 4.241 4.340 0.011 0.000 0.211 306 L C 1.439 178.310 176.870 0.001 0.000 1.107 306 L CA 0.491 55.325 54.840 -0.010 0.000 0.783 306 L CB -0.035 42.020 42.059 -0.007 0.000 0.919 306 L HN 0.139 nan 8.230 nan 0.000 0.442 307 L N -0.825 120.395 121.223 -0.005 0.000 2.416 307 L HA 0.059 4.406 4.340 0.011 0.000 0.216 307 L C 1.545 178.411 176.870 -0.006 0.000 1.098 307 L CA 0.654 55.491 54.840 -0.005 0.000 0.840 307 L CB -0.567 41.488 42.059 -0.007 0.000 0.981 307 L HN 0.289 nan 8.230 nan 0.000 0.462 308 E N 0.000 120.196 120.200 -0.006 0.000 2.725 308 E HA 0.000 4.356 4.350 0.011 0.000 0.291 308 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 308 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440