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 2jbw_1_B DATA FIRST_RESID 6 DATA SEQUENCE QVKPEDEXDN WGRLILDGVS YSDXVGARDR PKEITWFDYW XSLANEYEQE DATA SEQUENCE AERKVALGHD LSAGELLXSA ALCAQYAQFL WFDERRQKGQ ARKVELYQKA DATA SEQUENCE APLLSPPAER HELVVDGIPX PVYVRIPEGP GPHPAVIXLG GLESTKEESF DATA SEQUENCE QXENLVLDRG XATATFDGPG QGEXFEYKRI AGDYEKYTSA VVDLLTKLEA DATA SEQUENCE IRNDAIGVLG RSLGGNYALK SAACEPRLAA CISWGGFSDL DYWDLETPLT DATA SEQUENCE KESWKYVSKV DTLEEARLHV HAALETRDVL SQIACPTYIL HGVHDEVPLS DATA SEQUENCE FVDTVLELVP AEHLNLVVEK DGDHCCHNLG IRPRLEXADW LYDVLVAGKK DATA SEQUENCE VAPTXKGWPL E 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 6 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 6 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 7 V N -0.362 119.532 119.914 -0.033 0.000 2.743 7 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 7 V C -0.032 176.039 176.094 -0.038 0.000 1.057 7 V CA -0.915 61.368 62.300 -0.029 0.000 1.006 7 V CB 1.508 33.314 31.823 -0.028 0.000 1.024 7 V HN 0.339 nan 8.190 nan 0.000 0.473 8 K N 3.708 124.091 120.400 -0.029 0.000 2.144 8 K HA 0.382 4.702 4.320 -0.000 0.000 0.270 8 K C -1.854 174.712 176.600 -0.058 0.000 1.005 8 K CA -1.523 54.743 56.287 -0.036 0.000 0.932 8 K CB 1.416 33.906 32.500 -0.017 0.000 1.021 8 K HN 0.447 nan 8.250 nan 0.000 0.462 9 P HA -0.245 nan 4.420 nan 0.000 0.214 9 P C 1.032 178.243 177.300 -0.149 0.000 1.163 9 P CA 1.303 64.336 63.100 -0.112 0.000 0.889 9 P CB 0.280 31.919 31.700 -0.101 0.000 0.790 10 E N -0.198 119.939 120.200 -0.105 0.000 2.130 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 10 E C 1.517 178.046 176.600 -0.120 0.000 0.998 10 E CA 1.718 58.048 56.400 -0.116 0.000 0.806 10 E CB -0.843 28.855 29.700 -0.003 0.000 0.738 10 E HN 0.164 nan 8.360 nan 0.000 0.459 11 D N 0.238 120.608 120.400 -0.050 0.000 2.234 11 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 11 D C 0.393 176.680 176.300 -0.022 0.000 0.962 11 D CA 0.401 54.402 54.000 0.002 0.000 0.855 11 D CB -0.046 40.774 40.800 0.033 0.000 0.951 11 D HN 0.369 nan 8.370 nan 0.000 0.500 15 N N 1.383 120.054 118.700 -0.048 0.000 2.602 15 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 15 N C 0.973 176.476 175.510 -0.011 0.000 1.084 15 N CA -0.200 52.872 53.050 0.037 0.000 0.952 15 N CB 0.232 38.754 38.487 0.059 0.000 1.244 15 N HN 0.336 nan 8.380 nan 0.000 0.512 16 W N 2.844 124.161 121.300 0.028 0.000 2.333 16 W HA -0.046 4.614 4.660 -0.000 0.000 0.316 16 W C 2.314 178.832 176.519 -0.002 0.000 1.215 16 W CA 1.600 58.964 57.345 0.031 0.000 1.278 16 W CB -0.703 28.802 29.460 0.076 0.000 1.154 16 W HN 0.590 nan 8.180 nan 0.000 0.486 17 G N 0.051 109.000 108.800 0.248 0.000 2.491 17 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 17 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 17 G C 1.537 176.434 174.900 -0.005 0.000 1.180 17 G CA 1.470 46.663 45.100 0.156 0.000 0.774 17 G HN 0.235 nan 8.290 nan 0.000 0.562 18 R N -0.400 119.988 120.500 -0.185 0.000 2.082 18 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 18 R C 2.590 178.641 176.300 -0.414 0.000 1.136 18 R CA 1.495 57.231 56.100 -0.606 0.000 0.935 18 R CB -0.452 29.495 30.300 -0.588 0.000 0.842 18 R HN 0.312 nan 8.270 nan 0.000 0.430 19 L N 0.834 121.788 121.223 -0.447 0.000 2.046 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 19 L C 2.331 179.032 176.870 -0.281 0.000 1.077 19 L CA 1.335 55.813 54.840 -0.603 0.000 0.747 19 L CB -0.365 41.210 42.059 -0.806 0.000 0.896 19 L HN 0.299 nan 8.230 nan 0.000 0.432 20 I N -0.907 119.598 120.570 -0.108 0.000 2.252 20 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 20 I C 2.352 178.484 176.117 0.024 0.000 1.102 20 I CA 1.435 62.750 61.300 0.025 0.000 1.385 20 I CB -0.680 37.412 38.000 0.154 0.000 1.064 20 I HN 0.251 nan 8.210 nan 0.000 0.414 21 L N 0.345 121.577 121.223 0.016 0.000 2.201 21 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 21 L C 1.718 178.619 176.870 0.052 0.000 1.105 21 L CA 0.982 55.853 54.840 0.053 0.000 0.775 21 L CB -0.528 41.594 42.059 0.105 0.000 0.913 21 L HN 0.196 nan 8.230 nan 0.000 0.440 22 D N -0.171 120.234 120.400 0.008 0.000 2.347 22 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 22 D C 1.615 177.961 176.300 0.076 0.000 0.985 22 D CA 1.094 55.125 54.000 0.052 0.000 0.879 22 D CB 0.557 41.388 40.800 0.053 0.000 0.919 22 D HN 0.374 nan 8.370 nan 0.000 0.526 23 G N -0.300 108.526 108.800 0.044 0.000 2.168 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.197 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.197 23 G C 0.262 175.163 174.900 0.002 0.000 0.997 23 G CA -0.010 45.128 45.100 0.063 0.000 0.658 23 G HN 0.223 nan 8.290 nan 0.000 0.513 24 V N 1.832 121.710 119.914 -0.060 0.000 2.572 24 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 24 V C 1.390 177.492 176.094 0.014 0.000 1.039 24 V CA 0.588 62.830 62.300 -0.097 0.000 1.055 24 V CB 1.474 33.125 31.823 -0.287 0.000 0.969 24 V HN 0.705 nan 8.190 nan 0.000 0.482 25 S N 3.950 119.695 115.700 0.074 0.000 2.533 25 S HA 0.042 4.512 4.470 -0.000 0.000 0.282 25 S C 0.850 175.566 174.600 0.193 0.000 1.304 25 S CA -0.203 58.087 58.200 0.150 0.000 1.063 25 S CB 0.062 63.370 63.200 0.179 0.000 0.881 25 S HN 0.683 nan 8.310 nan 0.000 0.493 26 Y N 5.038 125.415 120.300 0.128 0.000 2.114 26 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 26 Y C 2.525 178.535 175.900 0.182 0.000 1.165 26 Y CA 2.677 60.886 58.100 0.182 0.000 1.148 26 Y CB -0.888 37.677 38.460 0.175 0.000 0.972 26 Y HN 0.865 nan 8.280 nan 0.000 0.504 27 S N -0.562 115.223 115.700 0.142 0.000 2.382 27 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 27 S C 0.768 175.352 174.600 -0.028 0.000 1.027 27 S CA 0.834 59.053 58.200 0.032 0.000 0.991 27 S CB -0.625 62.645 63.200 0.117 0.000 0.823 27 S HN 0.402 nan 8.310 nan 0.000 0.469 31 G N 0.521 109.217 108.800 -0.174 0.000 2.422 31 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 31 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 31 G C 1.596 176.109 174.900 -0.645 0.000 1.146 31 G CA 1.673 46.653 45.100 -0.200 0.000 0.769 31 G HN 0.726 nan 8.290 nan 0.000 0.547 32 A N 0.762 123.000 122.820 -0.968 0.000 1.858 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 32 A C 2.323 179.573 177.584 -0.557 0.000 1.190 32 A CA 1.854 53.057 52.037 -1.389 0.000 0.617 32 A CB -0.520 17.842 19.000 -1.063 0.000 0.827 32 A HN 0.337 nan 8.150 nan 0.000 0.443 33 R N -0.383 119.973 120.500 -0.239 0.000 2.091 33 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 33 R C 0.252 176.525 176.300 -0.044 0.000 1.136 33 R CA 1.869 57.964 56.100 -0.009 0.000 0.959 33 R CB -0.263 30.156 30.300 0.199 0.000 0.856 33 R HN 0.401 nan 8.270 nan 0.000 0.437 34 D N 0.625 120.967 120.400 -0.097 0.000 2.342 34 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 34 D C 0.071 176.308 176.300 -0.104 0.000 1.101 34 D CA 0.021 53.981 54.000 -0.067 0.000 0.837 34 D CB -0.021 40.757 40.800 -0.037 0.000 0.938 34 D HN 0.358 nan 8.370 nan 0.000 0.508 35 R N 1.126 121.509 120.500 -0.195 0.000 2.734 35 R HA 0.263 4.603 4.340 -0.000 0.000 0.266 35 R C -2.381 173.874 176.300 -0.076 0.000 1.044 35 R CA -0.940 55.049 56.100 -0.185 0.000 1.128 35 R CB -0.485 29.597 30.300 -0.362 0.000 1.010 35 R HN -0.248 nan 8.270 nan 0.000 0.461 36 P HA 0.035 nan 4.420 nan 0.000 0.269 36 P C -0.376 176.929 177.300 0.008 0.000 1.215 36 P CA -0.185 62.910 63.100 -0.008 0.000 0.780 36 P CB 0.582 32.282 31.700 0.001 0.000 0.898 37 K N 1.594 122.006 120.400 0.019 0.000 2.288 37 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 37 K C 1.491 178.122 176.600 0.051 0.000 1.048 37 K CA 0.939 57.248 56.287 0.036 0.000 0.956 37 K CB 0.089 32.609 32.500 0.032 0.000 0.746 37 K HN 0.592 nan 8.250 nan 0.000 0.461 38 E N 1.041 121.268 120.200 0.044 0.000 2.481 38 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 38 E C 0.125 176.767 176.600 0.069 0.000 1.047 38 E CA 0.305 56.737 56.400 0.054 0.000 0.867 38 E CB -0.021 29.703 29.700 0.040 0.000 0.858 38 E HN 0.121 nan 8.360 nan 0.000 0.513 39 I N 3.194 123.802 120.570 0.065 0.000 2.304 39 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 39 I C 0.542 176.732 176.117 0.121 0.000 1.018 39 I CA -0.250 61.097 61.300 0.079 0.000 1.260 39 I CB 1.554 39.587 38.000 0.055 0.000 1.390 39 I HN -0.050 nan 8.210 nan 0.000 0.475 40 T N 3.203 117.862 114.554 0.175 0.000 2.860 40 T HA -0.059 4.291 4.350 -0.000 0.000 0.299 40 T C 1.168 176.026 174.700 0.263 0.000 1.045 40 T CA -0.358 61.910 62.100 0.280 0.000 1.071 40 T CB 0.663 69.759 68.868 0.380 0.000 0.985 40 T HN 0.711 nan 8.240 nan 0.000 0.537 41 W N 2.197 123.588 121.300 0.152 0.000 2.321 41 W HA -0.226 4.434 4.660 -0.000 0.000 0.306 41 W C 1.604 178.159 176.519 0.059 0.000 1.217 41 W CA 1.200 58.630 57.345 0.143 0.000 1.257 41 W CB -0.642 28.984 29.460 0.276 0.000 1.145 41 W HN 0.825 nan 8.180 nan 0.000 0.509 42 F N 2.309 122.109 119.950 -0.250 0.000 2.075 42 F HA -0.262 4.264 4.527 -0.000 0.000 0.297 42 F C 2.277 177.931 175.800 -0.244 0.000 1.113 42 F CA 2.664 60.339 58.000 -0.540 0.000 1.218 42 F CB -0.793 37.444 39.000 -1.271 0.000 0.984 42 F HN -0.254 nan 8.300 nan 0.000 0.472 43 D N -0.887 119.530 120.400 0.028 0.000 2.117 43 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 43 D C 1.991 178.209 176.300 -0.137 0.000 0.987 43 D CA 1.664 55.654 54.000 -0.017 0.000 0.829 43 D CB -0.877 39.969 40.800 0.078 0.000 0.961 43 D HN 0.461 nan 8.370 nan 0.000 0.460 44 Y N 0.180 120.318 120.300 -0.271 0.000 2.128 44 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 44 Y C 0.850 176.439 175.900 -0.519 0.000 1.154 44 Y CA 1.085 58.926 58.100 -0.431 0.000 1.149 44 Y CB -0.260 37.849 38.460 -0.585 0.000 0.976 44 Y HN -0.079 nan 8.280 nan 0.000 0.505 48 L N 2.403 123.426 121.223 -0.333 0.000 2.042 48 L HA -0.075 4.264 4.340 -0.000 0.000 0.210 48 L C 2.772 179.655 176.870 0.021 0.000 1.076 48 L CA 1.725 56.433 54.840 -0.220 0.000 0.749 48 L CB -0.531 41.401 42.059 -0.212 0.000 0.893 48 L HN 0.510 nan 8.230 nan 0.000 0.432 49 A N 0.116 122.941 122.820 0.008 0.000 1.940 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 49 A C 2.010 179.598 177.584 0.007 0.000 1.176 49 A CA 2.016 54.073 52.037 0.033 0.000 0.631 49 A CB -0.548 18.418 19.000 -0.056 0.000 0.814 49 A HN 0.435 nan 8.150 nan 0.000 0.446 50 N N 0.031 118.697 118.700 -0.055 0.000 2.058 50 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 50 N C 1.674 177.143 175.510 -0.068 0.000 1.037 50 N CA 1.550 54.563 53.050 -0.062 0.000 0.848 50 N CB -0.538 37.899 38.487 -0.083 0.000 1.021 50 N HN 0.630 nan 8.380 nan 0.000 0.422 51 E N -0.193 119.933 120.200 -0.125 0.000 2.048 51 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 51 E C 1.773 178.266 176.600 -0.177 0.000 1.021 51 E CA 1.404 57.685 56.400 -0.197 0.000 0.825 51 E CB -0.309 29.188 29.700 -0.338 0.000 0.756 51 E HN 0.443 nan 8.360 nan 0.000 0.454 52 Y N 0.746 120.996 120.300 -0.084 0.000 2.315 52 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 52 Y C 2.301 178.165 175.900 -0.061 0.000 1.154 52 Y CA 1.243 59.303 58.100 -0.067 0.000 1.229 52 Y CB -0.101 38.319 38.460 -0.067 0.000 0.980 52 Y HN 0.145 nan 8.280 nan 0.000 0.540 53 E N -0.167 120.077 120.200 0.072 0.000 2.158 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 53 E C 1.775 178.375 176.600 -0.001 0.000 0.982 53 E CA 0.643 57.057 56.400 0.023 0.000 0.823 53 E CB 0.132 29.833 29.700 0.001 0.000 0.766 53 E HN 0.583 nan 8.360 nan 0.000 0.468 54 Q N 0.118 119.906 119.800 -0.021 0.000 2.172 54 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 54 Q C 1.891 177.876 176.000 -0.024 0.000 0.964 54 Q CA 0.597 56.382 55.803 -0.030 0.000 0.855 54 Q CB 0.065 28.774 28.738 -0.048 0.000 0.918 54 Q HN 0.193 nan 8.270 nan 0.000 0.444 55 E N 1.253 121.440 120.200 -0.023 0.000 2.031 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 55 E C 1.993 178.605 176.600 0.020 0.000 0.994 55 E CA 1.284 57.680 56.400 -0.007 0.000 0.800 55 E CB -0.171 29.526 29.700 -0.005 0.000 0.752 55 E HN 0.324 nan 8.360 nan 0.000 0.447 56 A N 1.282 124.120 122.820 0.030 0.000 1.933 56 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 56 A C 2.017 179.605 177.584 0.006 0.000 1.175 56 A CA 1.549 53.600 52.037 0.024 0.000 0.628 56 A CB -0.448 18.561 19.000 0.014 0.000 0.814 56 A HN 0.242 nan 8.150 nan 0.000 0.444 57 E N -0.350 119.848 120.200 -0.003 0.000 2.058 57 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 57 E C 2.319 178.910 176.600 -0.015 0.000 0.997 57 E CA 1.294 57.686 56.400 -0.013 0.000 0.801 57 E CB -0.216 29.474 29.700 -0.016 0.000 0.746 57 E HN 0.545 nan 8.360 nan 0.000 0.450 58 R N 0.708 121.202 120.500 -0.011 0.000 2.091 58 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 58 R C 2.285 178.577 176.300 -0.013 0.000 1.136 58 R CA 1.041 57.134 56.100 -0.012 0.000 0.959 58 R CB -0.052 30.245 30.300 -0.004 0.000 0.856 58 R HN -0.026 nan 8.270 nan 0.000 0.437 59 K N 0.423 120.835 120.400 0.020 0.000 2.009 59 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 59 K C 2.168 178.747 176.600 -0.036 0.000 1.049 59 K CA 1.085 57.403 56.287 0.052 0.000 0.929 59 K CB -0.840 31.729 32.500 0.115 0.000 0.714 59 K HN 0.043 nan 8.250 nan 0.000 0.440 60 V N 1.910 121.811 119.914 -0.022 0.000 2.282 60 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 60 V C 2.480 178.530 176.094 -0.074 0.000 1.057 60 V CA 2.165 64.442 62.300 -0.039 0.000 1.032 60 V CB -1.004 30.803 31.823 -0.026 0.000 0.645 60 V HN 0.342 nan 8.190 nan 0.000 0.447 61 A N -0.547 122.230 122.820 -0.071 0.000 1.986 61 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 61 A C 1.915 179.423 177.584 -0.125 0.000 1.171 61 A CA 1.919 53.909 52.037 -0.078 0.000 0.640 61 A CB -0.437 18.528 19.000 -0.058 0.000 0.811 61 A HN 0.466 nan 8.150 nan 0.000 0.451 62 L N -1.390 119.705 121.223 -0.213 0.000 2.592 62 L HA 0.307 4.647 4.340 -0.000 0.000 0.227 62 L C 1.574 178.146 176.870 -0.497 0.000 1.127 62 L CA 0.879 55.498 54.840 -0.368 0.000 0.884 62 L CB -0.472 41.284 42.059 -0.505 0.000 1.065 62 L HN 0.614 nan 8.230 nan 0.000 0.457 63 G N -0.479 108.137 108.800 -0.306 0.000 2.160 63 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 63 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 63 G C 0.220 175.076 174.900 -0.072 0.000 1.022 63 G CA 0.068 45.069 45.100 -0.165 0.000 0.741 63 G HN 0.591 nan 8.290 nan 0.000 0.508 64 H N 0.316 119.385 119.070 -0.001 0.000 2.508 64 H HA 0.309 4.865 4.556 -0.000 0.000 0.224 64 H C 0.951 176.279 175.328 -0.000 0.000 1.723 64 H CA -0.688 55.361 56.048 0.002 0.000 1.251 64 H CB 0.626 30.390 29.762 0.003 0.000 1.627 64 H HN 0.130 nan 8.280 nan 0.000 0.543 65 D N 1.126 121.584 120.400 0.097 0.000 2.104 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 65 D C 2.000 178.327 176.300 0.046 0.000 0.994 65 D CA 0.934 54.964 54.000 0.050 0.000 0.830 65 D CB 0.154 40.972 40.800 0.030 0.000 0.959 65 D HN 0.461 nan 8.370 nan 0.000 0.452 66 L N 0.479 121.734 121.223 0.054 0.000 1.990 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 66 L C 2.504 179.397 176.870 0.039 0.000 1.072 66 L CA 1.229 56.095 54.840 0.043 0.000 0.755 66 L CB -0.378 41.704 42.059 0.039 0.000 0.889 66 L HN -0.027 nan 8.230 nan 0.000 0.432 67 S N -0.502 115.226 115.700 0.046 0.000 2.382 67 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 67 S C 2.113 176.736 174.600 0.038 0.000 1.027 67 S CA 1.178 59.403 58.200 0.041 0.000 0.991 67 S CB -0.334 62.891 63.200 0.041 0.000 0.823 67 S HN 0.517 nan 8.310 nan 0.000 0.469 68 A N 1.334 124.180 122.820 0.044 0.000 1.969 68 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 68 A C 2.290 179.860 177.584 -0.023 0.000 1.169 68 A CA 1.639 53.688 52.037 0.018 0.000 0.635 68 A CB -1.265 17.746 19.000 0.018 0.000 0.810 68 A HN 0.518 nan 8.150 nan 0.000 0.445 69 G N -0.489 108.292 108.800 -0.032 0.000 2.402 69 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 69 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 69 G C 1.393 176.213 174.900 -0.132 0.000 1.162 69 G CA 0.886 45.936 45.100 -0.084 0.000 0.777 69 G HN 0.479 nan 8.290 nan 0.000 0.539 70 E N 0.361 120.518 120.200 -0.073 0.000 2.150 70 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 70 E C 2.631 179.163 176.600 -0.114 0.000 0.985 70 E CA 0.475 56.823 56.400 -0.086 0.000 0.814 70 E CB -0.172 29.532 29.700 0.007 0.000 0.752 70 E HN 0.445 nan 8.360 nan 0.000 0.466 71 L N 0.281 121.475 121.223 -0.049 0.000 2.179 71 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 71 L C 1.212 178.043 176.870 -0.064 0.000 1.096 71 L CA 0.053 54.895 54.840 0.004 0.000 0.779 71 L CB -0.162 41.965 42.059 0.114 0.000 0.922 71 L HN 0.079 nan 8.230 nan 0.000 0.443 75 A N 1.981 124.595 122.820 -0.345 0.000 1.873 75 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 75 A C 2.214 179.718 177.584 -0.135 0.000 1.186 75 A CA 2.048 54.011 52.037 -0.123 0.000 0.616 75 A CB -1.083 17.913 19.000 -0.007 0.000 0.823 75 A HN 0.767 nan 8.150 nan 0.000 0.442 76 A N -0.520 122.211 122.820 -0.148 0.000 1.972 76 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 76 A C 2.143 179.610 177.584 -0.196 0.000 1.169 76 A CA 1.416 53.372 52.037 -0.135 0.000 0.635 76 A CB -0.509 18.445 19.000 -0.075 0.000 0.810 76 A HN 0.472 nan 8.150 nan 0.000 0.446 77 L N -1.111 119.982 121.223 -0.218 0.000 2.156 77 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 77 L C 2.578 179.297 176.870 -0.251 0.000 1.095 77 L CA 0.826 55.528 54.840 -0.229 0.000 0.770 77 L CB -0.472 41.488 42.059 -0.164 0.000 0.914 77 L HN 0.484 nan 8.230 nan 0.000 0.439 78 C N -0.426 118.743 119.300 -0.218 0.000 2.429 78 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 78 C C 3.097 177.959 174.990 -0.214 0.000 1.262 78 C CA 0.752 59.675 59.018 -0.159 0.000 1.733 78 C CB -0.940 26.850 27.740 0.085 0.000 2.010 78 C HN 0.616 nan 8.230 nan 0.000 0.483 79 A N 0.336 123.033 122.820 -0.204 0.000 1.858 79 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 79 A C 2.075 179.502 177.584 -0.262 0.000 1.190 79 A CA 2.155 54.056 52.037 -0.226 0.000 0.617 79 A CB -0.879 18.023 19.000 -0.164 0.000 0.827 79 A HN 0.582 nan 8.150 nan 0.000 0.443 80 Q N -0.832 118.773 119.800 -0.325 0.000 2.062 80 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 80 Q C 1.593 177.267 176.000 -0.543 0.000 0.996 80 Q CA 2.551 58.077 55.803 -0.463 0.000 0.859 80 Q CB -0.705 27.629 28.738 -0.673 0.000 0.920 80 Q HN 0.693 nan 8.270 nan 0.000 0.415 81 Y N -0.480 119.528 120.300 -0.487 0.000 2.519 81 Y HA 0.268 4.818 4.550 -0.000 0.000 0.287 81 Y C 2.112 177.886 175.900 -0.210 0.000 1.128 81 Y CA 0.467 58.184 58.100 -0.638 0.000 1.282 81 Y CB -0.556 37.280 38.460 -1.040 0.000 1.027 81 Y HN 0.293 nan 8.280 nan 0.000 0.551 82 A N 0.354 123.068 122.820 -0.176 0.000 1.930 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 82 A C 1.959 179.672 177.584 0.215 0.000 1.175 82 A CA 2.003 53.988 52.037 -0.086 0.000 0.627 82 A CB -0.401 18.276 19.000 -0.539 0.000 0.815 82 A HN 0.504 nan 8.150 nan 0.000 0.443 83 Q N -1.222 118.684 119.800 0.178 0.000 2.281 83 Q HA 0.171 4.511 4.340 -0.000 0.000 0.215 83 Q C 1.293 177.400 176.000 0.178 0.000 0.867 83 Q CA 0.615 56.577 55.803 0.266 0.000 0.940 83 Q CB -0.737 28.122 28.738 0.203 0.000 1.111 83 Q HN 0.622 nan 8.270 nan 0.000 0.513 84 F N 0.450 120.362 119.950 -0.063 0.000 2.269 84 F HA 0.182 4.709 4.527 -0.000 0.000 0.301 84 F C 0.739 176.396 175.800 -0.239 0.000 1.082 84 F CA 0.688 58.588 58.000 -0.166 0.000 1.360 84 F CB -0.242 38.651 39.000 -0.179 0.000 1.041 84 F HN 0.062 nan 8.300 nan 0.000 0.512 85 L N -0.206 120.582 121.223 -0.724 0.000 3.218 85 L HA 0.217 4.557 4.340 -0.000 0.000 0.279 85 L C -0.589 175.819 176.870 -0.769 0.000 1.287 85 L CA -0.076 54.232 54.840 -0.886 0.000 1.024 85 L CB 0.000 41.487 42.059 -0.953 0.000 1.409 85 L HN 0.259 nan 8.230 nan 0.000 0.580 86 W N -0.155 120.555 121.300 -0.984 0.000 2.573 86 W HA 0.306 4.966 4.660 -0.000 0.000 0.326 86 W C -0.615 175.252 176.519 -1.085 0.000 1.049 86 W CA -0.349 56.555 57.345 -0.735 0.000 1.220 86 W CB 1.798 31.125 29.460 -0.222 0.000 1.373 86 W HN 0.061 nan 8.180 nan 0.000 0.507 87 F N 1.369 121.066 119.950 -0.423 0.000 2.798 87 F HA 0.032 4.558 4.527 -0.000 0.000 0.328 87 F C 0.809 176.475 175.800 -0.225 0.000 1.098 87 F CA -0.494 57.280 58.000 -0.376 0.000 1.172 87 F CB -0.180 38.625 39.000 -0.325 0.000 1.072 87 F HN 0.108 nan 8.300 nan 0.000 0.555 88 D N -0.412 119.895 120.400 -0.155 0.000 2.511 88 D HA 0.125 4.765 4.640 -0.000 0.000 0.276 88 D C 1.047 177.366 176.300 0.032 0.000 1.220 88 D CA -0.320 53.648 54.000 -0.054 0.000 1.077 88 D CB 0.320 41.049 40.800 -0.118 0.000 1.126 88 D HN -0.035 nan 8.370 nan 0.000 0.583 89 E N -1.039 119.183 120.200 0.036 0.000 2.331 89 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 89 E C 1.826 178.448 176.600 0.036 0.000 1.008 89 E CA 1.000 57.432 56.400 0.053 0.000 0.843 89 E CB -0.254 29.471 29.700 0.042 0.000 0.761 89 E HN 0.336 nan 8.360 nan 0.000 0.507 90 R N 0.021 120.507 120.500 -0.022 0.000 2.200 90 R HA 0.075 4.415 4.340 -0.000 0.000 0.208 90 R C 2.072 178.331 176.300 -0.068 0.000 1.033 90 R CA 0.510 56.522 56.100 -0.148 0.000 1.000 90 R CB -0.017 29.934 30.300 -0.580 0.000 0.906 90 R HN -0.025 nan 8.270 nan 0.000 0.462 91 R N 1.789 122.311 120.500 0.037 0.000 2.113 91 R HA -0.264 4.076 4.340 -0.000 0.000 0.244 91 R C 2.004 178.372 176.300 0.114 0.000 1.142 91 R CA 2.254 58.407 56.100 0.089 0.000 0.953 91 R CB -0.658 29.616 30.300 -0.043 0.000 0.860 91 R HN 0.284 nan 8.270 nan 0.000 0.438 92 Q N 0.054 119.928 119.800 0.123 0.000 2.112 92 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 92 Q C 1.591 177.669 176.000 0.130 0.000 0.987 92 Q CA 2.381 58.267 55.803 0.139 0.000 0.858 92 Q CB -0.031 28.794 28.738 0.145 0.000 0.905 92 Q HN 0.460 nan 8.270 nan 0.000 0.420 93 K N -0.811 119.675 120.400 0.143 0.000 2.103 93 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 93 K C 2.086 178.791 176.600 0.176 0.000 1.052 93 K CA 0.904 57.283 56.287 0.154 0.000 0.945 93 K CB -0.163 32.435 32.500 0.164 0.000 0.722 93 K HN 0.363 nan 8.250 nan 0.000 0.443 94 G N 1.603 110.565 108.800 0.269 0.000 2.402 94 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 94 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 94 G C 1.549 176.484 174.900 0.059 0.000 1.162 94 G CA 0.741 45.940 45.100 0.165 0.000 0.777 94 G HN 0.219 nan 8.290 nan 0.000 0.539 95 Q N 1.169 121.014 119.800 0.076 0.000 2.061 95 Q HA 0.038 4.378 4.340 -0.000 0.000 0.204 95 Q C 2.582 178.612 176.000 0.050 0.000 0.984 95 Q CA 2.321 58.150 55.803 0.043 0.000 0.846 95 Q CB -0.820 27.951 28.738 0.056 0.000 0.902 95 Q HN 0.353 nan 8.270 nan 0.000 0.421 96 A N -0.098 122.766 122.820 0.073 0.000 1.969 96 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 96 A C 2.152 179.767 177.584 0.052 0.000 1.169 96 A CA 1.579 53.660 52.037 0.072 0.000 0.635 96 A CB -0.521 18.527 19.000 0.080 0.000 0.810 96 A HN 0.361 nan 8.150 nan 0.000 0.445 97 R N 0.320 120.842 120.500 0.036 0.000 2.073 97 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 97 R C 2.152 178.445 176.300 -0.012 0.000 1.120 97 R CA 1.892 57.997 56.100 0.008 0.000 0.967 97 R CB -0.388 29.904 30.300 -0.014 0.000 0.862 97 R HN 0.525 nan 8.270 nan 0.000 0.436 98 K N -0.157 120.224 120.400 -0.031 0.000 2.044 98 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 98 K C 1.719 178.318 176.600 -0.002 0.000 1.049 98 K CA 1.980 58.235 56.287 -0.053 0.000 0.927 98 K CB -0.154 32.289 32.500 -0.095 0.000 0.713 98 K HN 0.106 nan 8.250 nan 0.000 0.443 99 V N 1.768 121.700 119.914 0.030 0.000 2.295 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 99 V C 2.475 178.628 176.094 0.099 0.000 1.049 99 V CA 2.315 64.665 62.300 0.084 0.000 1.024 99 V CB -0.664 31.221 31.823 0.104 0.000 0.648 99 V HN 0.546 nan 8.190 nan 0.000 0.447 100 E N 0.182 120.422 120.200 0.066 0.000 2.097 100 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 100 E C 2.191 178.809 176.600 0.030 0.000 1.000 100 E CA 1.742 58.173 56.400 0.051 0.000 0.804 100 E CB -0.193 29.528 29.700 0.035 0.000 0.740 100 E HN 0.591 nan 8.360 nan 0.000 0.454 101 L N -0.350 120.883 121.223 0.016 0.000 2.072 101 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 101 L C 2.569 179.427 176.870 -0.020 0.000 1.079 101 L CA 1.161 55.993 54.840 -0.013 0.000 0.752 101 L CB -0.490 41.550 42.059 -0.031 0.000 0.906 101 L HN 0.254 nan 8.230 nan 0.000 0.436 102 Y N 0.894 121.119 120.300 -0.125 0.000 2.242 102 Y HA -0.254 4.296 4.550 -0.000 0.000 0.291 102 Y C 2.667 178.455 175.900 -0.186 0.000 1.137 102 Y CA 1.432 59.417 58.100 -0.191 0.000 1.181 102 Y CB -0.169 38.155 38.460 -0.227 0.000 0.989 102 Y HN 0.180 nan 8.280 nan 0.000 0.527 103 Q N 0.013 119.778 119.800 -0.057 0.000 2.152 103 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 103 Q C 2.040 177.983 176.000 -0.095 0.000 0.985 103 Q CA 1.958 57.749 55.803 -0.021 0.000 0.863 103 Q CB -0.114 28.684 28.738 0.099 0.000 0.904 103 Q HN 0.505 nan 8.270 nan 0.000 0.422 104 K N -0.205 120.133 120.400 -0.105 0.000 2.137 104 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 104 K C 2.099 178.599 176.600 -0.166 0.000 1.052 104 K CA 0.759 56.986 56.287 -0.099 0.000 0.961 104 K CB -0.003 32.458 32.500 -0.064 0.000 0.741 104 K HN 0.089 nan 8.250 nan 0.000 0.452 105 A N 1.954 124.620 122.820 -0.257 0.000 1.877 105 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 105 A C 2.433 179.793 177.584 -0.374 0.000 1.186 105 A CA 1.849 53.696 52.037 -0.315 0.000 0.620 105 A CB -0.758 18.021 19.000 -0.368 0.000 0.822 105 A HN 0.300 nan 8.150 nan 0.000 0.443 106 A N 0.360 122.831 122.820 -0.582 0.000 1.903 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 106 A C 0.289 177.766 177.584 -0.179 0.000 1.191 106 A CA 2.076 53.803 52.037 -0.517 0.000 0.638 106 A CB -1.672 16.936 19.000 -0.653 0.000 0.823 106 A HN 0.532 nan 8.150 nan 0.000 0.451 107 P HA 0.020 nan 4.420 nan 0.000 0.237 107 P C 0.855 178.133 177.300 -0.038 0.000 1.178 107 P CA 0.701 63.778 63.100 -0.038 0.000 0.766 107 P CB -0.039 31.648 31.700 -0.021 0.000 0.876 108 L N -1.858 119.325 121.223 -0.067 0.000 2.640 108 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 108 L C 0.614 177.467 176.870 -0.029 0.000 1.123 108 L CA -0.334 54.480 54.840 -0.043 0.000 0.900 108 L CB -0.201 41.826 42.059 -0.053 0.000 1.146 108 L HN -0.101 nan 8.230 nan 0.000 0.484 109 L N 0.606 121.807 121.223 -0.036 0.000 2.371 109 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 109 L C 0.633 177.543 176.870 0.066 0.000 1.124 109 L CA 0.176 55.035 54.840 0.031 0.000 0.816 109 L CB 1.317 43.405 42.059 0.049 0.000 1.129 109 L HN 0.044 nan 8.230 nan 0.000 0.448 110 S N 3.872 119.629 115.700 0.096 0.000 2.474 110 S HA 0.766 5.236 4.470 -0.000 0.000 0.321 110 S C -2.306 172.338 174.600 0.074 0.000 1.080 110 S CA -1.184 57.059 58.200 0.071 0.000 1.106 110 S CB 1.055 64.287 63.200 0.053 0.000 0.984 110 S HN 0.478 nan 8.310 nan 0.000 0.464 111 P HA 0.414 nan 4.420 nan 0.000 0.274 111 P C -2.794 174.550 177.300 0.072 0.000 1.237 111 P CA -1.579 61.551 63.100 0.050 0.000 0.793 111 P CB -0.387 31.328 31.700 0.025 0.000 0.977 112 P HA 0.131 nan 4.420 nan 0.000 0.272 112 P C -0.810 176.554 177.300 0.106 0.000 1.223 112 P CA -0.177 62.962 63.100 0.065 0.000 0.784 112 P CB 0.423 32.154 31.700 0.052 0.000 0.923 113 A N 2.471 125.356 122.820 0.109 0.000 2.260 113 A HA 0.262 4.582 4.320 -0.000 0.000 0.312 113 A C 0.260 178.055 177.584 0.351 0.000 1.321 113 A CA -0.500 51.679 52.037 0.236 0.000 0.928 113 A CB -0.233 18.873 19.000 0.177 0.000 1.158 113 A HN 0.497 nan 8.150 nan 0.000 0.542 114 E N 1.433 121.830 120.200 0.327 0.000 2.283 114 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 114 E C -0.114 176.591 176.600 0.174 0.000 1.027 114 E CA -0.489 56.048 56.400 0.230 0.000 0.843 114 E CB 1.320 31.147 29.700 0.212 0.000 1.062 114 E HN 0.632 nan 8.360 nan 0.000 0.401 115 R N 2.444 122.883 120.500 -0.101 0.000 2.254 115 R HA 0.193 4.533 4.340 -0.000 0.000 0.318 115 R C -1.087 175.038 176.300 -0.291 0.000 1.031 115 R CA -0.447 55.416 56.100 -0.395 0.000 0.905 115 R CB 0.367 30.415 30.300 -0.419 0.000 1.050 115 R HN 0.484 nan 8.270 nan 0.000 0.456 116 H N 2.278 121.226 119.070 -0.204 0.000 2.646 116 H HA 0.174 4.730 4.556 -0.000 0.000 0.328 116 H C -0.927 174.335 175.328 -0.110 0.000 0.998 116 H CA -0.668 55.314 56.048 -0.110 0.000 1.225 116 H CB 1.569 31.291 29.762 -0.065 0.000 1.457 116 H HN 0.529 nan 8.280 nan 0.000 0.505 117 E N 3.297 123.488 120.200 -0.014 0.000 1.964 117 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 117 E C -0.305 176.285 176.600 -0.016 0.000 1.120 117 E CA -0.475 55.911 56.400 -0.025 0.000 1.061 117 E CB 0.297 29.976 29.700 -0.036 0.000 1.190 117 E HN 0.256 nan 8.360 nan 0.000 0.459 118 L N 1.854 123.069 121.223 -0.013 0.000 2.472 118 L HA 0.176 4.516 4.340 -0.000 0.000 0.260 118 L C -0.202 176.637 176.870 -0.053 0.000 1.209 118 L CA -0.059 54.759 54.840 -0.038 0.000 0.817 118 L CB 1.177 43.200 42.059 -0.061 0.000 1.106 118 L HN 0.150 nan 8.230 nan 0.000 0.479 119 V N 2.975 122.848 119.914 -0.069 0.000 2.462 119 V HA 0.354 4.474 4.120 -0.000 0.000 0.288 119 V C -0.682 175.354 176.094 -0.097 0.000 1.020 119 V CA -0.669 61.583 62.300 -0.080 0.000 0.857 119 V CB 1.910 33.690 31.823 -0.073 0.000 1.013 119 V HN 0.410 nan 8.190 nan 0.000 0.431 120 V N 3.898 123.753 119.914 -0.098 0.000 2.398 120 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 120 V C 0.613 176.633 176.094 -0.124 0.000 1.026 120 V CA -0.224 61.984 62.300 -0.153 0.000 0.868 120 V CB 1.328 33.007 31.823 -0.239 0.000 0.982 120 V HN 1.066 nan 8.190 nan 0.000 0.443 121 D N 4.309 124.625 120.400 -0.141 0.000 2.751 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 121 D C 1.066 177.331 176.300 -0.058 0.000 1.149 121 D CA 1.720 55.663 54.000 -0.095 0.000 0.682 121 D CB -1.093 39.654 40.800 -0.089 0.000 1.068 121 D HN 1.627 nan 8.370 nan 0.000 0.429 122 G N -0.561 108.198 108.800 -0.069 0.000 2.221 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 122 G C 0.313 175.159 174.900 -0.091 0.000 1.041 122 G CA 0.367 45.428 45.100 -0.065 0.000 0.807 122 G HN 0.686 nan 8.290 nan 0.000 0.502 123 I N 1.006 121.507 120.570 -0.114 0.000 2.499 123 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 123 I C -1.804 174.182 176.117 -0.219 0.000 1.048 123 I CA -2.457 58.712 61.300 -0.218 0.000 1.062 123 I CB 2.428 40.337 38.000 -0.151 0.000 1.238 123 I HN -0.093 nan 8.210 nan 0.000 0.426 127 V N 2.471 122.394 119.914 0.016 0.000 2.409 127 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 127 V C -0.884 175.232 176.094 0.037 0.000 1.020 127 V CA -0.573 61.782 62.300 0.091 0.000 0.848 127 V CB 1.000 32.853 31.823 0.050 0.000 0.990 127 V HN 0.482 nan 8.190 nan 0.000 0.430 128 Y N 3.547 123.992 120.300 0.243 0.000 2.341 128 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 128 Y C 0.180 176.205 175.900 0.209 0.000 0.997 128 Y CA -0.390 57.867 58.100 0.262 0.000 1.149 128 Y CB 1.790 40.455 38.460 0.340 0.000 1.171 128 Y HN 0.402 nan 8.280 nan 0.000 0.494 129 V N 5.371 125.489 119.914 0.341 0.000 2.540 129 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 129 V C -0.373 175.850 176.094 0.216 0.000 1.035 129 V CA -1.235 61.188 62.300 0.205 0.000 0.873 129 V CB 1.898 33.756 31.823 0.058 0.000 0.992 129 V HN 0.665 nan 8.190 nan 0.000 0.428 130 R N 4.472 125.067 120.500 0.158 0.000 2.670 130 R HA 0.734 5.074 4.340 -0.000 0.000 0.289 130 R C -1.467 174.861 176.300 0.047 0.000 0.965 130 R CA -0.814 55.356 56.100 0.117 0.000 0.899 130 R CB 2.299 32.673 30.300 0.125 0.000 1.173 130 R HN 0.473 nan 8.270 nan 0.000 0.456 131 I N 3.664 124.237 120.570 0.005 0.000 2.447 131 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 131 I C -2.146 173.854 176.117 -0.195 0.000 1.023 131 I CA -2.621 58.617 61.300 -0.102 0.000 1.083 131 I CB 1.605 39.586 38.000 -0.032 0.000 1.245 131 I HN 0.389 nan 8.210 nan 0.000 0.434 132 P HA 0.245 nan 4.420 nan 0.000 0.279 132 P C -0.491 176.684 177.300 -0.209 0.000 1.282 132 P CA -0.489 62.454 63.100 -0.263 0.000 0.788 132 P CB 0.685 32.250 31.700 -0.225 0.000 1.139 133 E N -0.350 119.814 120.200 -0.059 0.000 2.392 133 E HA 0.420 4.770 4.350 -0.000 0.000 0.264 133 E C 0.549 177.203 176.600 0.090 0.000 1.024 133 E CA -0.109 56.300 56.400 0.015 0.000 0.903 133 E CB -0.220 29.492 29.700 0.020 0.000 0.963 133 E HN 0.809 nan 8.360 nan 0.000 0.432 134 G N 2.882 111.742 108.800 0.101 0.000 2.663 134 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 134 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 134 G C -2.629 172.375 174.900 0.173 0.000 1.246 134 G CA -1.099 44.076 45.100 0.125 0.000 0.795 134 G HN 0.474 nan 8.290 nan 0.000 0.627 135 P HA 0.408 nan 4.420 nan 0.000 0.267 135 P C 1.100 178.380 177.300 -0.032 0.000 1.200 135 P CA 0.819 63.948 63.100 0.047 0.000 0.772 135 P CB 0.302 32.010 31.700 0.013 0.000 0.855 136 G N 3.049 111.818 108.800 -0.053 0.000 2.716 136 G HA2 0.349 4.309 3.960 -0.000 0.000 0.251 136 G HA3 0.349 4.309 3.960 -0.000 0.000 0.251 136 G C -1.906 172.835 174.900 -0.266 0.000 1.224 136 G CA -0.624 44.343 45.100 -0.221 0.000 0.891 136 G HN 0.473 nan 8.290 nan 0.000 0.561 137 P HA 0.452 nan 4.420 nan 0.000 0.310 137 P C -1.015 175.941 177.300 -0.572 0.000 1.309 137 P CA -0.575 62.334 63.100 -0.319 0.000 0.769 137 P CB 1.429 33.056 31.700 -0.122 0.000 1.327 138 H N -2.422 116.649 119.070 0.003 0.000 2.996 138 H HA 0.363 4.919 4.556 -0.000 0.000 0.368 138 H C -2.475 172.851 175.328 -0.003 0.000 1.185 138 H CA -1.557 54.492 56.048 0.002 0.000 1.160 138 H CB 1.639 31.410 29.762 0.016 0.000 1.820 138 H HN 0.223 nan 8.280 nan 0.000 0.547 139 P HA 0.285 nan 4.420 nan 0.000 0.274 139 P C -0.893 176.452 177.300 0.074 0.000 1.231 139 P CA -0.306 62.828 63.100 0.056 0.000 0.790 139 P CB 0.786 32.493 31.700 0.011 0.000 0.951 140 A N 1.867 124.720 122.820 0.055 0.000 2.374 140 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 140 A C -1.080 176.545 177.584 0.068 0.000 1.094 140 A CA -0.661 51.414 52.037 0.063 0.000 0.765 140 A CB 1.170 20.206 19.000 0.060 0.000 1.268 140 A HN 0.306 nan 8.150 nan 0.000 0.438 141 V N 3.804 123.767 119.914 0.082 0.000 2.350 141 V HA 0.279 4.399 4.120 -0.000 0.000 0.285 141 V C 0.272 176.442 176.094 0.128 0.000 1.014 141 V CA -0.157 62.204 62.300 0.102 0.000 0.831 141 V CB 0.606 32.488 31.823 0.098 0.000 1.000 141 V HN 0.797 nan 8.190 nan 0.000 0.433 145 G N 0.852 109.594 108.800 -0.097 0.000 2.611 145 G HA2 0.644 4.604 3.960 -0.000 0.000 0.273 145 G HA3 0.644 4.604 3.960 -0.000 0.000 0.273 145 G C 0.273 175.159 174.900 -0.024 0.000 1.305 145 G CA 0.511 45.573 45.100 -0.063 0.000 1.010 145 G HN 0.785 nan 8.290 nan 0.000 0.509 146 G N -1.997 106.783 108.800 -0.032 0.000 3.302 146 G HA2 0.392 4.352 3.960 -0.000 0.000 0.170 146 G HA3 0.392 4.352 3.960 -0.000 0.000 0.170 146 G C 0.685 175.573 174.900 -0.019 0.000 1.119 146 G CA -0.187 44.886 45.100 -0.045 0.000 0.826 146 G HN 0.464 nan 8.290 nan 0.000 0.646 147 L N 0.257 121.422 121.223 -0.097 0.000 2.027 147 L HA 0.120 4.460 4.340 -0.000 0.000 0.206 147 L C 2.371 179.203 176.870 -0.063 0.000 1.074 147 L CA 2.452 57.199 54.840 -0.154 0.000 0.745 147 L CB -0.621 41.211 42.059 -0.379 0.000 0.898 147 L HN 0.663 nan 8.230 nan 0.000 0.433 148 E N -2.959 117.216 120.200 -0.043 0.000 2.441 148 E HA 0.186 4.536 4.350 -0.000 0.000 0.212 148 E C 0.647 177.233 176.600 -0.024 0.000 0.840 148 E CA -0.009 56.387 56.400 -0.007 0.000 1.143 148 E CB -0.238 29.496 29.700 0.057 0.000 1.153 148 E HN 0.058 nan 8.360 nan 0.000 0.539 149 S N 1.822 117.501 115.700 -0.035 0.000 2.525 149 S HA 0.278 4.748 4.470 -0.000 0.000 0.285 149 S C 0.252 174.801 174.600 -0.086 0.000 1.283 149 S CA 0.295 58.442 58.200 -0.089 0.000 1.072 149 S CB 0.158 63.306 63.200 -0.087 0.000 0.867 149 S HN 0.413 nan 8.310 nan 0.000 0.492 150 T N -0.338 114.142 114.554 -0.124 0.000 2.858 150 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 150 T C 1.163 175.772 174.700 -0.151 0.000 1.052 150 T CA -1.164 60.871 62.100 -0.108 0.000 1.009 150 T CB 1.034 69.848 68.868 -0.090 0.000 1.241 150 T HN 0.478 nan 8.240 nan 0.000 0.542 151 K N 0.353 120.668 120.400 -0.143 0.000 2.127 151 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 151 K C 1.391 177.750 176.600 -0.401 0.000 1.047 151 K CA 2.071 58.250 56.287 -0.179 0.000 0.927 151 K CB -0.513 31.951 32.500 -0.060 0.000 0.716 151 K HN 0.574 nan 8.250 nan 0.000 0.450 152 E N 0.836 120.711 120.200 -0.541 0.000 2.409 152 E HA -0.117 4.232 4.350 -0.000 0.000 0.198 152 E C 1.585 177.940 176.600 -0.409 0.000 1.024 152 E CA 0.971 56.900 56.400 -0.785 0.000 0.861 152 E CB 0.119 29.502 29.700 -0.529 0.000 0.788 152 E HN 0.545 nan 8.360 nan 0.000 0.521 153 E N -0.245 119.793 120.200 -0.269 0.000 2.476 153 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 153 E C 0.709 177.291 176.600 -0.030 0.000 1.021 153 E CA 0.392 56.688 56.400 -0.172 0.000 0.907 153 E CB 0.351 29.904 29.700 -0.245 0.000 0.974 153 E HN 0.240 nan 8.360 nan 0.000 0.489 154 S N -0.178 115.520 115.700 -0.003 0.000 2.605 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 154 S C 1.387 176.076 174.600 0.149 0.000 0.958 154 S CA -0.501 57.749 58.200 0.084 0.000 0.919 154 S CB -0.459 62.785 63.200 0.074 0.000 0.780 154 S HN 0.283 nan 8.310 nan 0.000 0.507 155 F N 3.700 123.657 119.950 0.011 0.000 2.064 155 F HA -0.290 4.237 4.527 -0.000 0.000 0.293 155 F C 1.239 177.066 175.800 0.046 0.000 1.086 155 F CA 2.102 60.126 58.000 0.040 0.000 1.242 155 F CB -0.962 38.058 39.000 0.032 0.000 0.970 155 F HN 0.535 nan 8.300 nan 0.000 0.494 159 N N 1.813 120.396 118.700 -0.195 0.000 2.094 159 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 159 N C 1.908 177.339 175.510 -0.132 0.000 1.023 159 N CA 1.217 54.135 53.050 -0.221 0.000 0.857 159 N CB -0.131 38.119 38.487 -0.394 0.000 1.013 159 N HN 0.174 nan 8.380 nan 0.000 0.426 160 L N 0.544 121.699 121.223 -0.113 0.000 2.012 160 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 160 L C 2.366 179.203 176.870 -0.054 0.000 1.073 160 L CA 1.269 56.060 54.840 -0.082 0.000 0.748 160 L CB -0.706 41.303 42.059 -0.083 0.000 0.891 160 L HN 0.131 nan 8.230 nan 0.000 0.431 161 V N -2.945 116.948 119.914 -0.034 0.000 2.591 161 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 161 V C 2.211 178.309 176.094 0.006 0.000 1.053 161 V CA 0.963 63.264 62.300 0.001 0.000 1.068 161 V CB -0.431 31.405 31.823 0.023 0.000 0.689 161 V HN 0.295 nan 8.190 nan 0.000 0.462 162 L N 0.408 121.622 121.223 -0.016 0.000 2.093 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 162 L C 2.490 179.346 176.870 -0.024 0.000 1.085 162 L CA 1.872 56.698 54.840 -0.024 0.000 0.755 162 L CB -0.773 41.266 42.059 -0.033 0.000 0.904 162 L HN 0.277 nan 8.230 nan 0.000 0.435 163 D N 0.189 120.569 120.400 -0.033 0.000 2.265 163 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 163 D C 1.797 178.089 176.300 -0.013 0.000 0.977 163 D CA 1.105 55.086 54.000 -0.031 0.000 0.871 163 D CB -0.019 40.751 40.800 -0.051 0.000 0.925 163 D HN 0.270 nan 8.370 nan 0.000 0.485 164 R N -0.299 120.207 120.500 0.010 0.000 2.427 164 R HA 0.384 4.724 4.340 -0.000 0.000 0.262 164 R C 0.886 177.285 176.300 0.165 0.000 0.943 164 R CA 0.210 56.348 56.100 0.064 0.000 1.081 164 R CB 0.801 31.129 30.300 0.047 0.000 1.166 164 R HN 0.066 nan 8.270 nan 0.000 0.534 168 T N -1.194 113.400 114.554 0.067 0.000 2.907 168 T HA 0.942 5.292 4.350 -0.000 0.000 0.292 168 T C -0.394 174.379 174.700 0.123 0.000 1.043 168 T CA -0.041 62.117 62.100 0.098 0.000 1.003 168 T CB 1.771 70.702 68.868 0.105 0.000 1.084 168 T HN 2.378 nan 8.240 nan 0.000 0.483 169 A N 2.099 125.008 122.820 0.148 0.000 2.398 169 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 169 A C 0.005 177.739 177.584 0.249 0.000 1.041 169 A CA -0.806 51.341 52.037 0.183 0.000 0.711 169 A CB 1.382 20.465 19.000 0.139 0.000 1.240 169 A HN 1.423 nan 8.150 nan 0.000 0.420 170 T N -0.491 114.237 114.554 0.289 0.000 2.893 170 T HA 0.887 5.237 4.350 -0.000 0.000 0.291 170 T C -0.625 174.299 174.700 0.374 0.000 1.028 170 T CA -0.606 61.647 62.100 0.255 0.000 0.995 170 T CB 1.215 70.177 68.868 0.157 0.000 1.051 170 T HN 1.716 nan 8.240 nan 0.000 0.470 171 F N -1.199 118.836 119.950 0.141 0.000 2.719 171 F HA 0.697 5.224 4.527 -0.000 0.000 0.309 171 F C -2.153 173.722 175.800 0.126 0.000 1.138 171 F CA -1.203 56.876 58.000 0.130 0.000 0.943 171 F CB 0.900 39.960 39.000 0.100 0.000 1.304 171 F HN 0.403 nan 8.300 nan 0.000 0.445 172 D N 1.609 122.141 120.400 0.220 0.000 2.381 172 D HA 0.532 5.172 4.640 -0.000 0.000 0.235 172 D C 0.217 176.655 176.300 0.230 0.000 1.068 172 D CA -0.076 54.007 54.000 0.139 0.000 0.832 172 D CB 1.764 42.650 40.800 0.143 0.000 1.101 172 D HN 0.990 nan 8.370 nan 0.000 0.515 173 G N 1.556 110.441 108.800 0.142 0.000 2.702 173 G HA2 0.496 4.456 3.960 -0.000 0.000 0.254 173 G HA3 0.496 4.456 3.960 -0.000 0.000 0.254 173 G C -2.590 172.231 174.900 -0.131 0.000 1.380 173 G CA -1.447 43.538 45.100 -0.192 0.000 1.042 173 G HN 0.190 nan 8.290 nan 0.000 0.557 174 P HA 0.170 nan 4.420 nan 0.000 0.262 174 P C 0.842 178.255 177.300 0.188 0.000 1.182 174 P CA 1.623 64.682 63.100 -0.068 0.000 0.761 174 P CB 0.765 32.408 31.700 -0.095 0.000 0.795 175 G N 1.847 110.792 108.800 0.240 0.000 2.184 175 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 175 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 175 G C -0.015 175.135 174.900 0.416 0.000 0.975 175 G CA -0.094 45.244 45.100 0.395 0.000 0.642 175 G HN 0.595 nan 8.290 nan 0.000 0.536 176 Q N -0.525 119.465 119.800 0.316 0.000 2.312 176 Q HA 0.525 4.864 4.340 -0.000 0.000 0.263 176 Q C 1.302 177.435 176.000 0.222 0.000 0.995 176 Q CA -0.249 55.697 55.803 0.238 0.000 0.853 176 Q CB 1.714 30.571 28.738 0.198 0.000 1.300 176 Q HN 1.046 nan 8.270 nan 0.000 0.448 177 G N 2.667 111.559 108.800 0.153 0.000 2.693 177 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.354 177 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.354 177 G C 0.307 175.324 174.900 0.195 0.000 1.207 177 G CA 0.729 45.904 45.100 0.126 0.000 0.958 177 G HN 0.673 nan 8.290 nan 0.000 0.560 181 E N 0.049 120.221 120.200 -0.047 0.000 2.130 181 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 181 E C 1.612 178.001 176.600 -0.353 0.000 0.998 181 E CA 2.415 58.651 56.400 -0.273 0.000 0.806 181 E CB -0.190 29.364 29.700 -0.243 0.000 0.738 181 E HN 0.665 nan 8.360 nan 0.000 0.459 182 Y N -0.028 120.240 120.300 -0.053 0.000 2.269 182 Y HA 0.141 4.691 4.550 -0.000 0.000 0.294 182 Y C 0.752 176.611 175.900 -0.069 0.000 1.120 182 Y CA 0.804 58.881 58.100 -0.038 0.000 1.159 182 Y CB 0.443 38.912 38.460 0.015 0.000 1.024 182 Y HN -0.246 nan 8.280 nan 0.000 0.532 183 K N 0.762 121.202 120.400 0.066 0.000 2.501 183 K HA 0.311 4.631 4.320 -0.000 0.000 0.252 183 K C -0.696 175.875 176.600 -0.048 0.000 0.934 183 K CA -0.903 55.395 56.287 0.018 0.000 0.797 183 K CB 2.681 35.227 32.500 0.076 0.000 1.270 183 K HN 0.076 nan 8.250 nan 0.000 0.431 184 R N 2.261 122.721 120.500 -0.066 0.000 2.726 184 R HA 0.318 4.658 4.340 -0.000 0.000 0.272 184 R C 0.369 176.759 176.300 0.150 0.000 1.097 184 R CA -0.623 55.465 56.100 -0.021 0.000 1.198 184 R CB 0.468 30.722 30.300 -0.078 0.000 1.114 184 R HN 0.598 nan 8.270 nan 0.000 0.550 185 I N 0.624 121.357 120.570 0.273 0.000 2.880 185 I HA 0.022 4.192 4.170 -0.000 0.000 0.296 185 I C -0.216 176.154 176.117 0.422 0.000 1.220 185 I CA 0.641 62.174 61.300 0.389 0.000 1.435 185 I CB 0.522 38.817 38.000 0.492 0.000 1.339 185 I HN 0.884 nan 8.210 nan 0.000 0.583 186 A N 4.723 127.750 122.820 0.345 0.000 2.486 186 A HA 0.678 4.998 4.320 -0.000 0.000 0.289 186 A C 0.414 178.146 177.584 0.247 0.000 1.176 186 A CA -0.092 52.109 52.037 0.273 0.000 0.757 186 A CB 1.211 20.349 19.000 0.230 0.000 1.337 186 A HN 0.806 nan 8.150 nan 0.000 0.423 187 G N -0.445 108.465 108.800 0.182 0.000 3.233 187 G HA2 0.352 4.312 3.960 -0.000 0.000 0.234 187 G HA3 0.352 4.312 3.960 -0.000 0.000 0.234 187 G C -0.286 174.723 174.900 0.181 0.000 1.137 187 G CA 0.815 46.007 45.100 0.154 0.000 0.763 187 G HN 0.781 nan 8.290 nan 0.000 0.549 188 D N -1.264 119.270 120.400 0.222 0.000 2.945 188 D HA 0.062 4.702 4.640 -0.000 0.000 0.369 188 D C 0.508 176.986 176.300 0.298 0.000 1.294 188 D CA -1.068 53.057 54.000 0.209 0.000 0.778 188 D CB -0.725 40.161 40.800 0.142 0.000 1.188 188 D HN 0.129 nan 8.370 nan 0.000 0.479 189 Y N 2.424 122.830 120.300 0.176 0.000 2.256 189 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 189 Y C 2.315 178.345 175.900 0.217 0.000 1.155 189 Y CA 2.190 60.367 58.100 0.127 0.000 1.203 189 Y CB 0.335 38.585 38.460 -0.351 0.000 0.980 189 Y HN 0.165 nan 8.280 nan 0.000 0.530 190 E N 1.482 121.861 120.200 0.299 0.000 2.171 190 E HA -0.331 4.019 4.350 -0.000 0.000 0.197 190 E C 1.773 178.406 176.600 0.055 0.000 0.997 190 E CA 1.994 58.509 56.400 0.192 0.000 0.810 190 E CB -0.785 29.002 29.700 0.146 0.000 0.738 190 E HN 0.712 nan 8.360 nan 0.000 0.467 191 K N -0.032 120.346 120.400 -0.036 0.000 2.362 191 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 191 K C 1.654 177.990 176.600 -0.440 0.000 1.046 191 K CA 1.043 57.187 56.287 -0.238 0.000 0.952 191 K CB -0.362 31.953 32.500 -0.309 0.000 0.753 191 K HN 0.129 nan 8.250 nan 0.000 0.466 192 Y N 2.109 122.256 120.300 -0.255 0.000 2.153 192 Y HA -0.072 4.478 4.550 -0.000 0.000 0.289 192 Y C 2.744 178.359 175.900 -0.475 0.000 1.119 192 Y CA 1.646 59.494 58.100 -0.420 0.000 1.116 192 Y CB -0.707 37.404 38.460 -0.580 0.000 1.004 192 Y HN 0.040 nan 8.280 nan 0.000 0.501 193 T N -0.665 113.860 114.554 -0.049 0.000 2.699 193 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 193 T C 2.117 176.784 174.700 -0.055 0.000 1.036 193 T CA 1.761 63.894 62.100 0.054 0.000 1.147 193 T CB -0.542 68.493 68.868 0.280 0.000 0.862 193 T HN 0.234 nan 8.240 nan 0.000 0.446 194 S N 1.103 116.761 115.700 -0.071 0.000 2.345 194 S HA -0.000 4.470 4.470 -0.000 0.000 0.220 194 S C 2.660 177.184 174.600 -0.126 0.000 1.031 194 S CA 0.922 59.075 58.200 -0.078 0.000 0.996 194 S CB -0.721 62.434 63.200 -0.074 0.000 0.882 194 S HN 0.617 nan 8.310 nan 0.000 0.445 195 A N 1.174 123.873 122.820 -0.201 0.000 1.940 195 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 195 A C 2.326 179.794 177.584 -0.193 0.000 1.190 195 A CA 2.004 53.915 52.037 -0.210 0.000 0.647 195 A CB -1.131 17.703 19.000 -0.277 0.000 0.821 195 A HN 0.360 nan 8.150 nan 0.000 0.457 196 V N -0.435 119.330 119.914 -0.249 0.000 2.295 196 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 196 V C 2.573 178.603 176.094 -0.108 0.000 1.049 196 V CA 1.964 64.137 62.300 -0.212 0.000 1.024 196 V CB -0.829 30.826 31.823 -0.281 0.000 0.648 196 V HN 0.402 nan 8.190 nan 0.000 0.447 197 V N 0.477 120.347 119.914 -0.072 0.000 2.380 197 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 197 V C 2.237 178.303 176.094 -0.046 0.000 1.063 197 V CA 2.249 64.528 62.300 -0.035 0.000 1.055 197 V CB -0.840 30.974 31.823 -0.015 0.000 0.657 197 V HN 0.582 nan 8.190 nan 0.000 0.455 198 D N -0.274 120.087 120.400 -0.065 0.000 2.144 198 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 198 D C 1.956 178.223 176.300 -0.056 0.000 0.984 198 D CA 1.025 54.989 54.000 -0.059 0.000 0.834 198 D CB -0.295 40.462 40.800 -0.072 0.000 0.955 198 D HN 0.389 nan 8.370 nan 0.000 0.465 199 L N 0.620 121.800 121.223 -0.072 0.000 2.017 199 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 199 L C 2.145 178.977 176.870 -0.063 0.000 1.073 199 L CA 1.434 56.232 54.840 -0.070 0.000 0.745 199 L CB -0.514 41.482 42.059 -0.104 0.000 0.894 199 L HN 0.002 nan 8.230 nan 0.000 0.432 200 L N -1.328 119.857 121.223 -0.062 0.000 2.093 200 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 200 L C 2.248 179.105 176.870 -0.021 0.000 1.085 200 L CA 1.539 56.355 54.840 -0.041 0.000 0.755 200 L CB -1.078 40.967 42.059 -0.023 0.000 0.904 200 L HN 0.280 nan 8.230 nan 0.000 0.435 201 T N -0.798 113.743 114.554 -0.022 0.000 2.915 201 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 201 T C 1.916 176.607 174.700 -0.014 0.000 1.071 201 T CA 1.182 63.272 62.100 -0.016 0.000 1.132 201 T CB 0.022 68.879 68.868 -0.018 0.000 0.878 201 T HN 0.244 nan 8.240 nan 0.000 0.479 202 K N 0.482 120.872 120.400 -0.016 0.000 2.098 202 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 202 K C 0.421 177.023 176.600 0.003 0.000 1.051 202 K CA 0.299 56.581 56.287 -0.008 0.000 0.957 202 K CB -0.160 32.334 32.500 -0.010 0.000 0.738 202 K HN 0.242 nan 8.250 nan 0.000 0.447 203 L N 2.512 123.737 121.223 0.004 0.000 2.477 203 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 203 L C 0.744 177.626 176.870 0.021 0.000 1.157 203 L CA 0.078 54.931 54.840 0.022 0.000 0.889 203 L CB 0.825 42.893 42.059 0.015 0.000 1.158 203 L HN 0.262 nan 8.230 nan 0.000 0.473 204 E N 2.289 122.505 120.200 0.026 0.000 2.418 204 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 204 E C 1.729 178.341 176.600 0.020 0.000 1.026 204 E CA 0.699 57.109 56.400 0.016 0.000 0.862 204 E CB 0.184 29.892 29.700 0.012 0.000 0.799 204 E HN 0.819 nan 8.360 nan 0.000 0.518 205 A N 0.389 123.236 122.820 0.045 0.000 2.235 205 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 205 A C 0.568 178.201 177.584 0.082 0.000 1.172 205 A CA 0.409 52.491 52.037 0.075 0.000 0.786 205 A CB -0.004 19.072 19.000 0.128 0.000 0.804 205 A HN 0.058 nan 8.150 nan 0.000 0.479 206 I N -0.272 120.326 120.570 0.046 0.000 2.509 206 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 206 I C 0.100 176.222 176.117 0.009 0.000 1.020 206 I CA -0.542 60.784 61.300 0.044 0.000 1.088 206 I CB 1.806 39.830 38.000 0.041 0.000 1.267 206 I HN 0.038 nan 8.210 nan 0.000 0.430 207 R N 4.293 124.795 120.500 0.003 0.000 2.421 207 R HA 0.105 4.445 4.340 -0.000 0.000 0.305 207 R C 0.348 176.643 176.300 -0.007 0.000 1.039 207 R CA -0.155 55.937 56.100 -0.014 0.000 1.003 207 R CB 0.267 30.553 30.300 -0.024 0.000 0.959 207 R HN 0.540 nan 8.270 nan 0.000 0.427 208 N N 1.905 120.598 118.700 -0.011 0.000 2.331 208 N HA -0.134 4.606 4.740 -0.000 0.000 0.180 208 N C 0.774 176.278 175.510 -0.010 0.000 1.019 208 N CA 1.122 54.167 53.050 -0.009 0.000 0.881 208 N CB 0.094 38.574 38.487 -0.011 0.000 0.972 208 N HN 0.614 nan 8.380 nan 0.000 0.435 209 D N -0.672 119.719 120.400 -0.015 0.000 2.339 209 D HA 0.103 4.743 4.640 -0.000 0.000 0.217 209 D C 0.007 176.294 176.300 -0.021 0.000 1.050 209 D CA 0.032 54.022 54.000 -0.017 0.000 0.856 209 D CB 0.127 40.915 40.800 -0.021 0.000 0.922 209 D HN 0.068 nan 8.370 nan 0.000 0.518 210 A N 1.180 123.990 122.820 -0.018 0.000 2.956 210 A HA 0.370 4.690 4.320 -0.000 0.000 0.294 210 A C -0.126 177.456 177.584 -0.004 0.000 0.993 210 A CA -0.599 51.424 52.037 -0.023 0.000 1.032 210 A CB -0.041 18.938 19.000 -0.035 0.000 1.129 210 A HN 0.124 nan 8.150 nan 0.000 0.505 211 I N 0.759 121.334 120.570 0.008 0.000 2.359 211 I HA 0.612 4.782 4.170 -0.000 0.000 0.294 211 I C 0.640 176.781 176.117 0.040 0.000 0.987 211 I CA -0.154 61.163 61.300 0.028 0.000 1.225 211 I CB 1.223 39.242 38.000 0.031 0.000 1.366 211 I HN 0.302 nan 8.210 nan 0.000 0.466 212 G N 4.126 112.964 108.800 0.063 0.000 2.730 212 G HA2 0.622 4.582 3.960 -0.000 0.000 0.289 212 G HA3 0.622 4.582 3.960 -0.000 0.000 0.289 212 G C -1.669 173.306 174.900 0.126 0.000 1.341 212 G CA -0.584 44.571 45.100 0.093 0.000 0.932 212 G HN 0.404 nan 8.290 nan 0.000 0.481 213 V N 0.447 120.454 119.914 0.155 0.000 2.656 213 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 213 V C -1.124 175.081 176.094 0.184 0.000 1.051 213 V CA -0.940 61.465 62.300 0.175 0.000 0.893 213 V CB 1.580 33.514 31.823 0.184 0.000 0.999 213 V HN 0.685 nan 8.190 nan 0.000 0.426 214 L N 6.455 127.788 121.223 0.183 0.000 2.372 214 L HA 0.842 5.182 4.340 -0.000 0.000 0.273 214 L C 0.122 177.110 176.870 0.198 0.000 0.989 214 L CA -0.235 54.720 54.840 0.192 0.000 0.841 214 L CB 1.277 43.446 42.059 0.183 0.000 1.225 214 L HN 0.823 nan 8.230 nan 0.000 0.414 215 G N 4.188 113.102 108.800 0.191 0.000 2.416 215 G HA2 0.509 4.469 3.960 -0.000 0.000 0.324 215 G HA3 0.509 4.469 3.960 -0.000 0.000 0.324 215 G C -1.291 173.681 174.900 0.120 0.000 1.194 215 G CA -0.611 44.568 45.100 0.132 0.000 0.922 215 G HN 0.636 nan 8.290 nan 0.000 0.467 216 R N 2.057 122.552 120.500 -0.009 0.000 2.445 216 R HA 0.521 4.861 4.340 -0.000 0.000 0.308 216 R C 1.128 177.274 176.300 -0.256 0.000 0.961 216 R CA 0.478 56.419 56.100 -0.265 0.000 0.862 216 R CB 0.884 30.894 30.300 -0.482 0.000 1.144 216 R HN 1.093 nan 8.270 nan 0.000 0.447 217 S N 3.024 118.554 115.700 -0.285 0.000 4.112 217 S HA -0.358 4.112 4.470 -0.000 0.000 0.602 217 S C 1.020 175.601 174.600 -0.032 0.000 1.939 217 S CA 0.865 59.045 58.200 -0.034 0.000 4.230 217 S CB -1.250 62.001 63.200 0.085 0.000 0.245 217 S HN 0.726 nan 8.310 nan 0.000 0.530 218 L N 3.314 124.539 121.223 0.005 0.000 2.089 218 L HA 0.114 4.454 4.340 -0.000 0.000 0.213 218 L C 2.604 179.179 176.870 -0.491 0.000 1.079 218 L CA 2.997 57.751 54.840 -0.144 0.000 0.758 218 L CB -1.458 40.530 42.059 -0.119 0.000 0.891 218 L HN 0.922 nan 8.230 nan 0.000 0.433 219 G N -1.005 107.641 108.800 -0.256 0.000 2.450 219 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 219 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 219 G C 1.512 176.336 174.900 -0.126 0.000 1.130 219 G CA 0.635 45.659 45.100 -0.126 0.000 0.760 219 G HN 0.647 nan 8.290 nan 0.000 0.557 220 G N 0.986 109.685 108.800 -0.169 0.000 2.459 220 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 220 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 220 G C 1.717 176.472 174.900 -0.242 0.000 1.183 220 G CA 1.194 46.217 45.100 -0.129 0.000 0.776 220 G HN 0.519 nan 8.290 nan 0.000 0.552 221 N N -0.248 118.103 118.700 -0.581 0.000 2.069 221 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 221 N C 2.015 177.348 175.510 -0.294 0.000 1.031 221 N CA 1.401 54.036 53.050 -0.691 0.000 0.852 221 N CB -0.302 37.328 38.487 -1.429 0.000 1.018 221 N HN 0.320 nan 8.380 nan 0.000 0.423 222 Y N 1.220 121.353 120.300 -0.278 0.000 2.274 222 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 222 Y C 2.605 178.491 175.900 -0.023 0.000 1.145 222 Y CA 0.676 58.656 58.100 -0.200 0.000 1.203 222 Y CB -1.042 37.107 38.460 -0.519 0.000 0.984 222 Y HN 0.177 nan 8.280 nan 0.000 0.533 223 A N 0.035 122.932 122.820 0.129 0.000 1.873 223 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 223 A C 2.340 179.997 177.584 0.121 0.000 1.186 223 A CA 1.390 53.514 52.037 0.144 0.000 0.616 223 A CB -1.088 17.987 19.000 0.125 0.000 0.823 223 A HN 0.421 nan 8.150 nan 0.000 0.442 224 L N -0.835 120.434 121.223 0.076 0.000 2.079 224 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 224 L C 2.635 179.556 176.870 0.085 0.000 1.081 224 L CA 1.925 56.809 54.840 0.072 0.000 0.752 224 L CB -0.402 41.687 42.059 0.051 0.000 0.896 224 L HN 0.371 nan 8.230 nan 0.000 0.433 225 K N 0.190 120.652 120.400 0.102 0.000 2.025 225 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 225 K C 2.171 178.860 176.600 0.148 0.000 1.049 225 K CA 1.699 58.065 56.287 0.132 0.000 0.933 225 K CB -0.236 32.374 32.500 0.182 0.000 0.714 225 K HN 0.066 nan 8.250 nan 0.000 0.438 226 S N 0.417 116.228 115.700 0.185 0.000 2.370 226 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 226 S C 2.036 176.710 174.600 0.122 0.000 1.033 226 S CA 1.268 59.575 58.200 0.178 0.000 1.011 226 S CB -0.527 62.811 63.200 0.230 0.000 0.852 226 S HN 0.515 nan 8.310 nan 0.000 0.457 227 A N 1.477 124.363 122.820 0.109 0.000 1.897 227 A HA 0.262 4.582 4.320 -0.000 0.000 0.215 227 A C 2.345 179.962 177.584 0.055 0.000 1.181 227 A CA 1.432 53.515 52.037 0.075 0.000 0.620 227 A CB -1.018 18.024 19.000 0.072 0.000 0.821 227 A HN 0.514 nan 8.150 nan 0.000 0.443 228 A N -1.540 121.318 122.820 0.063 0.000 2.070 228 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 228 A C 1.841 179.457 177.584 0.052 0.000 1.159 228 A CA 1.666 53.736 52.037 0.054 0.000 0.656 228 A CB -0.799 18.238 19.000 0.061 0.000 0.800 228 A HN 0.602 nan 8.150 nan 0.000 0.453 229 C N -1.195 118.141 119.300 0.060 0.000 3.183 229 C HA 0.374 4.834 4.460 -0.000 0.000 0.285 229 C C 0.557 175.571 174.990 0.041 0.000 1.313 229 C CA -0.095 58.955 59.018 0.052 0.000 1.711 229 C CB -0.598 27.181 27.740 0.064 0.000 2.135 229 C HN 0.588 nan 8.230 nan 0.000 0.651 230 E N 0.976 121.201 120.200 0.042 0.000 2.675 230 E HA 0.317 4.667 4.350 -0.000 0.000 0.236 230 E C -1.971 174.643 176.600 0.023 0.000 1.059 230 E CA -1.701 54.718 56.400 0.032 0.000 0.775 230 E CB 0.724 30.450 29.700 0.042 0.000 1.356 230 E HN -0.020 nan 8.360 nan 0.000 0.403 231 P HA -0.189 nan 4.420 nan 0.000 0.218 231 P C 0.575 177.879 177.300 0.006 0.000 1.146 231 P CA 1.179 64.285 63.100 0.009 0.000 0.820 231 P CB 0.222 31.928 31.700 0.009 0.000 0.778 232 R N -1.272 119.232 120.500 0.008 0.000 2.236 232 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 232 R C 0.731 177.038 176.300 0.011 0.000 1.036 232 R CA 0.190 56.294 56.100 0.006 0.000 1.001 232 R CB -0.614 29.688 30.300 0.002 0.000 0.896 232 R HN 0.274 nan 8.270 nan 0.000 0.464 233 L N 1.522 122.757 121.223 0.020 0.000 2.418 233 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 233 L C 1.151 178.035 176.870 0.023 0.000 1.135 233 L CA -0.228 54.632 54.840 0.033 0.000 0.870 233 L CB 1.209 43.302 42.059 0.057 0.000 1.154 233 L HN 0.105 nan 8.230 nan 0.000 0.462 234 A N 3.537 126.370 122.820 0.021 0.000 2.307 234 A HA 0.624 4.944 4.320 -0.000 0.000 0.218 234 A C 0.652 178.252 177.584 0.027 0.000 1.228 234 A CA 0.610 52.650 52.037 0.004 0.000 0.857 234 A CB -0.031 18.956 19.000 -0.021 0.000 0.897 234 A HN 0.712 nan 8.150 nan 0.000 0.495 235 A N -1.560 121.310 122.820 0.084 0.000 2.555 235 A HA 0.517 4.837 4.320 -0.000 0.000 0.297 235 A C -1.112 176.611 177.584 0.231 0.000 1.060 235 A CA -0.211 51.941 52.037 0.192 0.000 0.710 235 A CB 0.442 19.548 19.000 0.177 0.000 1.282 235 A HN 0.700 nan 8.150 nan 0.000 0.399 236 C N 3.523 123.000 119.300 0.295 0.000 2.396 236 C HA 0.816 5.276 4.460 -0.000 0.000 0.321 236 C C -0.939 174.175 174.990 0.207 0.000 1.233 236 C CA -0.485 58.661 59.018 0.212 0.000 1.440 236 C CB -0.412 27.415 27.740 0.144 0.000 2.110 236 C HN 0.656 nan 8.230 nan 0.000 0.473 237 I N 5.258 125.932 120.570 0.174 0.000 2.439 237 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 237 I C 0.012 176.226 176.117 0.162 0.000 1.021 237 I CA 0.073 61.452 61.300 0.132 0.000 1.091 237 I CB 1.888 39.949 38.000 0.103 0.000 1.242 237 I HN 0.652 nan 8.210 nan 0.000 0.439 238 S N 7.028 122.823 115.700 0.158 0.000 2.404 238 S HA 0.257 4.727 4.470 -0.000 0.000 0.309 238 S C -1.054 173.704 174.600 0.263 0.000 1.076 238 S CA -0.431 57.873 58.200 0.173 0.000 1.095 238 S CB 0.210 63.510 63.200 0.167 0.000 0.972 238 S HN 0.495 nan 8.310 nan 0.000 0.484 239 W N 5.331 126.649 121.300 0.031 0.000 2.282 239 W HA 0.532 5.192 4.660 -0.000 0.000 0.322 239 W C 0.747 177.246 176.519 -0.033 0.000 1.011 239 W CA -0.972 56.379 57.345 0.009 0.000 1.392 239 W CB -0.169 29.287 29.460 -0.006 0.000 1.215 239 W HN 1.072 nan 8.180 nan 0.000 0.394 240 G N 3.642 112.561 108.800 0.199 0.000 2.249 240 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.273 240 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.273 240 G C 0.451 175.390 174.900 0.065 0.000 1.036 240 G CA 0.261 45.381 45.100 0.033 0.000 0.824 240 G HN 1.011 nan 8.290 nan 0.000 0.504 241 G N -0.766 108.041 108.800 0.012 0.000 2.531 241 G HA2 0.976 4.936 3.960 -0.000 0.000 0.281 241 G HA3 0.976 4.936 3.960 -0.000 0.000 0.281 241 G C -0.271 174.322 174.900 -0.511 0.000 1.382 241 G CA -0.514 44.472 45.100 -0.190 0.000 1.045 241 G HN 1.323 nan 8.290 nan 0.000 0.533 242 F N -3.306 116.236 119.950 -0.681 0.000 2.686 242 F HA 0.579 5.106 4.527 -0.000 0.000 0.311 242 F C 0.717 176.278 175.800 -0.398 0.000 1.128 242 F CA -0.484 56.910 58.000 -1.010 0.000 0.946 242 F CB 1.454 40.153 39.000 -0.501 0.000 1.336 242 F HN 0.456 nan 8.300 nan 0.000 0.457 243 S N -1.176 114.559 115.700 0.058 0.000 2.492 243 S HA 0.369 4.839 4.470 -0.000 0.000 0.218 243 S C -0.425 174.285 174.600 0.185 0.000 1.016 243 S CA 0.844 59.167 58.200 0.205 0.000 0.916 243 S CB -0.711 62.698 63.200 0.347 0.000 0.791 243 S HN 0.921 nan 8.310 nan 0.000 0.513 244 D N -1.171 119.399 120.400 0.285 0.000 2.725 244 D HA 0.287 4.927 4.640 -0.000 0.000 0.292 244 D C -0.551 175.793 176.300 0.073 0.000 1.288 244 D CA -0.848 53.211 54.000 0.098 0.000 0.784 244 D CB -0.046 40.754 40.800 -0.001 0.000 1.308 244 D HN -0.086 nan 8.370 nan 0.000 0.429 245 L N 1.031 122.044 121.223 -0.350 0.000 2.872 245 L HA 0.217 4.557 4.340 -0.000 0.000 0.245 245 L C 0.541 177.332 176.870 -0.131 0.000 1.211 245 L CA 0.227 54.837 54.840 -0.384 0.000 1.013 245 L CB -0.757 41.005 42.059 -0.494 0.000 1.326 245 L HN 0.498 nan 8.230 nan 0.000 0.525 246 D N 0.485 120.924 120.400 0.065 0.000 2.220 246 D HA -0.282 4.358 4.640 -0.000 0.000 0.198 246 D C 1.761 178.158 176.300 0.163 0.000 1.001 246 D CA 1.720 55.852 54.000 0.220 0.000 0.875 246 D CB -0.102 40.827 40.800 0.215 0.000 0.921 246 D HN 0.617 nan 8.370 nan 0.000 0.454 247 Y N -2.046 118.292 120.300 0.064 0.000 2.490 247 Y HA 0.078 4.628 4.550 -0.000 0.000 0.281 247 Y C 1.956 177.887 175.900 0.053 0.000 1.174 247 Y CA -0.622 57.504 58.100 0.042 0.000 1.295 247 Y CB -0.822 37.634 38.460 -0.007 0.000 1.062 247 Y HN 0.042 nan 8.280 nan 0.000 0.522 248 W N 3.197 124.163 121.300 -0.557 0.000 2.275 248 W HA -0.324 4.336 4.660 -0.000 0.000 0.321 248 W C 0.612 176.994 176.519 -0.229 0.000 1.269 248 W CA 2.597 59.639 57.345 -0.505 0.000 1.274 248 W CB -0.463 28.777 29.460 -0.368 0.000 1.141 248 W HN 0.287 nan 8.180 nan 0.000 0.493 249 D N 0.647 121.095 120.400 0.079 0.000 2.263 249 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 249 D C 1.971 178.228 176.300 -0.072 0.000 0.971 249 D CA 1.057 55.078 54.000 0.036 0.000 0.867 249 D CB -0.529 40.341 40.800 0.116 0.000 0.929 249 D HN 0.162 nan 8.370 nan 0.000 0.492 250 L N 0.945 122.147 121.223 -0.035 0.000 2.552 250 L HA 0.026 4.366 4.340 -0.000 0.000 0.227 250 L C 0.877 177.717 176.870 -0.049 0.000 1.146 250 L CA 0.531 55.379 54.840 0.013 0.000 0.858 250 L CB -0.550 41.587 42.059 0.131 0.000 0.969 250 L HN -0.120 nan 8.230 nan 0.000 0.451 251 E N 0.414 120.490 120.200 -0.206 0.000 2.398 251 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 251 E C 0.666 177.135 176.600 -0.217 0.000 1.046 251 E CA 0.071 56.325 56.400 -0.245 0.000 0.908 251 E CB 0.614 30.028 29.700 -0.477 0.000 0.963 251 E HN 0.251 nan 8.360 nan 0.000 0.431 252 T N -0.070 114.379 114.554 -0.174 0.000 2.855 252 T HA 0.054 4.404 4.350 -0.000 0.000 0.314 252 T C -1.799 172.792 174.700 -0.181 0.000 1.077 252 T CA -1.317 60.692 62.100 -0.151 0.000 1.095 252 T CB 0.613 69.404 68.868 -0.127 0.000 0.987 252 T HN 0.092 nan 8.240 nan 0.000 0.546 253 P HA -0.058 nan 4.420 nan 0.000 0.216 253 P C 1.486 178.684 177.300 -0.170 0.000 1.153 253 P CA 0.610 63.623 63.100 -0.145 0.000 0.858 253 P CB -0.036 31.598 31.700 -0.111 0.000 0.789 254 L N -1.544 119.585 121.223 -0.157 0.000 2.313 254 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 254 L C 2.186 178.952 176.870 -0.172 0.000 1.119 254 L CA 1.831 56.586 54.840 -0.141 0.000 0.809 254 L CB -1.906 40.092 42.059 -0.102 0.000 0.933 254 L HN -0.019 nan 8.230 nan 0.000 0.449 255 T N -0.796 113.621 114.554 -0.228 0.000 2.737 255 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 255 T C 1.916 176.419 174.700 -0.328 0.000 1.038 255 T CA 1.095 62.994 62.100 -0.335 0.000 1.144 255 T CB -0.017 68.645 68.868 -0.342 0.000 0.866 255 T HN 0.274 nan 8.240 nan 0.000 0.434 256 K N 0.865 121.109 120.400 -0.260 0.000 2.074 256 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 256 K C 2.400 178.976 176.600 -0.040 0.000 1.048 256 K CA 1.116 57.299 56.287 -0.174 0.000 0.926 256 K CB -0.165 32.190 32.500 -0.241 0.000 0.713 256 K HN 0.276 nan 8.250 nan 0.000 0.444 257 E N 0.802 120.874 120.200 -0.214 0.000 2.058 257 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 257 E C 2.181 178.547 176.600 -0.391 0.000 0.997 257 E CA 1.125 57.252 56.400 -0.456 0.000 0.801 257 E CB -0.331 28.850 29.700 -0.865 0.000 0.746 257 E HN 0.150 nan 8.360 nan 0.000 0.450 258 S N 0.026 115.623 115.700 -0.172 0.000 2.370 258 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 258 S C 1.753 176.430 174.600 0.128 0.000 1.033 258 S CA 1.143 59.386 58.200 0.071 0.000 1.011 258 S CB -0.482 62.648 63.200 -0.117 0.000 0.852 258 S HN 0.401 nan 8.310 nan 0.000 0.457 259 W N 1.820 123.183 121.300 0.106 0.000 2.338 259 W HA -0.126 4.534 4.660 -0.000 0.000 0.304 259 W C 2.534 179.186 176.519 0.222 0.000 1.212 259 W CA 1.056 58.520 57.345 0.198 0.000 1.264 259 W CB -0.139 29.492 29.460 0.284 0.000 1.142 259 W HN 0.243 nan 8.180 nan 0.000 0.512 260 K N -0.340 120.304 120.400 0.407 0.000 2.026 260 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 260 K C 2.034 178.778 176.600 0.240 0.000 1.048 260 K CA 1.670 58.109 56.287 0.254 0.000 0.929 260 K CB -0.827 31.756 32.500 0.140 0.000 0.713 260 K HN 0.170 nan 8.250 nan 0.000 0.439 261 Y N 1.519 121.893 120.300 0.124 0.000 2.128 261 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 261 Y C 1.982 178.098 175.900 0.360 0.000 1.154 261 Y CA 1.966 60.191 58.100 0.207 0.000 1.149 261 Y CB -0.251 38.358 38.460 0.249 0.000 0.976 261 Y HN 0.041 nan 8.280 nan 0.000 0.505 262 V N -3.065 117.078 119.914 0.382 0.000 2.809 262 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 262 V C 1.789 178.076 176.094 0.323 0.000 1.080 262 V CA 1.961 64.507 62.300 0.411 0.000 1.102 262 V CB -0.714 31.357 31.823 0.414 0.000 0.705 262 V HN 0.337 nan 8.190 nan 0.000 0.475 263 S N -0.227 115.629 115.700 0.261 0.000 2.496 263 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 263 S C 0.671 175.241 174.600 -0.051 0.000 0.996 263 S CA 0.297 58.558 58.200 0.101 0.000 0.927 263 S CB -0.368 62.914 63.200 0.137 0.000 0.774 263 S HN 0.786 nan 8.310 nan 0.000 0.524 264 K N 0.967 121.364 120.400 -0.004 0.000 3.419 264 K HA -0.139 4.181 4.320 -0.000 0.000 0.272 264 K C -0.314 176.250 176.600 -0.060 0.000 0.973 264 K CA 0.384 56.636 56.287 -0.058 0.000 0.749 264 K CB -2.212 30.200 32.500 -0.148 0.000 1.403 264 K HN 0.410 nan 8.250 nan 0.000 0.456 265 V N -3.762 116.140 119.914 -0.019 0.000 3.181 265 V HA 0.464 4.584 4.120 -0.000 0.000 0.314 265 V C 0.688 176.783 176.094 0.002 0.000 1.173 265 V CA -0.607 61.678 62.300 -0.025 0.000 1.052 265 V CB 2.052 33.855 31.823 -0.032 0.000 1.123 265 V HN 0.049 nan 8.190 nan 0.000 0.454 266 D N 0.343 120.739 120.400 -0.007 0.000 2.380 266 D HA 0.169 4.809 4.640 -0.000 0.000 0.212 266 D C 0.938 177.238 176.300 -0.000 0.000 1.021 266 D CA 1.503 55.502 54.000 -0.002 0.000 0.884 266 D CB 0.843 41.636 40.800 -0.010 0.000 1.001 266 D HN 0.944 nan 8.370 nan 0.000 0.506 267 T N -2.662 111.891 114.554 -0.001 0.000 2.916 267 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 267 T C 1.278 175.990 174.700 0.021 0.000 1.064 267 T CA -0.726 61.375 62.100 0.001 0.000 1.011 267 T CB 1.417 70.274 68.868 -0.018 0.000 1.152 267 T HN -0.191 nan 8.240 nan 0.000 0.510 268 L N 0.173 121.427 121.223 0.051 0.000 2.141 268 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 268 L C 2.773 179.617 176.870 -0.042 0.000 1.094 268 L CA 1.417 56.341 54.840 0.140 0.000 0.763 268 L CB -0.478 41.733 42.059 0.253 0.000 0.908 268 L HN 0.761 nan 8.230 nan 0.000 0.437 269 E N 0.795 120.932 120.200 -0.105 0.000 2.152 269 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 269 E C 1.928 178.386 176.600 -0.237 0.000 0.983 269 E CA 1.185 57.445 56.400 -0.233 0.000 0.818 269 E CB 0.085 29.695 29.700 -0.149 0.000 0.758 269 E HN 0.402 nan 8.360 nan 0.000 0.467 270 E N -0.092 120.027 120.200 -0.135 0.000 2.077 270 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 270 E C 2.011 178.551 176.600 -0.100 0.000 0.989 270 E CA 1.053 57.393 56.400 -0.100 0.000 0.800 270 E CB -0.205 29.461 29.700 -0.057 0.000 0.746 270 E HN 0.362 nan 8.360 nan 0.000 0.452 271 A N 1.676 124.443 122.820 -0.089 0.000 1.877 271 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 271 A C 2.128 179.540 177.584 -0.286 0.000 1.186 271 A CA 1.564 53.585 52.037 -0.027 0.000 0.620 271 A CB -0.511 18.600 19.000 0.185 0.000 0.822 271 A HN 0.091 nan 8.150 nan 0.000 0.443 272 R N -0.446 119.559 120.500 -0.825 0.000 2.083 272 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 272 R C 2.091 178.029 176.300 -0.603 0.000 1.137 272 R CA 1.772 57.066 56.100 -1.343 0.000 0.951 272 R CB -0.466 28.663 30.300 -1.951 0.000 0.851 272 R HN 0.529 nan 8.270 nan 0.000 0.434 273 L N -0.494 120.490 121.223 -0.400 0.000 2.012 273 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 273 L C 2.652 179.459 176.870 -0.105 0.000 1.073 273 L CA 1.930 56.637 54.840 -0.222 0.000 0.748 273 L CB -0.494 41.471 42.059 -0.157 0.000 0.891 273 L HN 0.401 nan 8.230 nan 0.000 0.431 274 H N -1.147 117.835 119.070 -0.147 0.000 2.326 274 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 274 H C 2.044 177.340 175.328 -0.053 0.000 1.081 274 H CA 1.981 57.989 56.048 -0.066 0.000 1.334 274 H CB -0.056 29.690 29.762 -0.027 0.000 1.385 274 H HN 0.028 nan 8.280 nan 0.000 0.504 275 V N 0.754 120.569 119.914 -0.165 0.000 2.427 275 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 275 V C 2.521 178.465 176.094 -0.251 0.000 1.051 275 V CA 2.055 64.200 62.300 -0.258 0.000 1.048 275 V CB -0.699 30.875 31.823 -0.415 0.000 0.666 275 V HN 0.633 nan 8.190 nan 0.000 0.456 276 H N 0.742 119.627 119.070 -0.309 0.000 2.319 276 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 276 H C 2.236 177.480 175.328 -0.142 0.000 1.092 276 H CA 2.144 58.057 56.048 -0.225 0.000 1.302 276 H CB 0.005 29.623 29.762 -0.239 0.000 1.373 276 H HN 0.401 nan 8.280 nan 0.000 0.497 277 A N 0.708 123.550 122.820 0.037 0.000 1.897 277 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 277 A C 2.703 180.261 177.584 -0.044 0.000 1.181 277 A CA 1.487 53.532 52.037 0.014 0.000 0.620 277 A CB -0.892 18.098 19.000 -0.016 0.000 0.821 277 A HN 0.516 nan 8.150 nan 0.000 0.443 278 A N -0.473 122.265 122.820 -0.136 0.000 1.930 278 A HA 0.084 4.403 4.320 -0.000 0.000 0.217 278 A C 1.832 179.426 177.584 0.017 0.000 1.175 278 A CA 1.361 53.340 52.037 -0.097 0.000 0.627 278 A CB -0.399 18.456 19.000 -0.241 0.000 0.815 278 A HN 0.452 nan 8.150 nan 0.000 0.443 279 L N -0.489 120.732 121.223 -0.004 0.000 2.667 279 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 279 L C 0.497 177.387 176.870 0.034 0.000 1.138 279 L CA -0.395 54.480 54.840 0.059 0.000 0.921 279 L CB -0.092 42.034 42.059 0.111 0.000 1.180 279 L HN 0.269 nan 8.230 nan 0.000 0.487 280 E N 1.214 121.412 120.200 -0.004 0.000 2.442 280 E HA -0.047 4.303 4.350 -0.000 0.000 0.262 280 E C 1.028 177.652 176.600 0.040 0.000 1.004 280 E CA 0.814 57.214 56.400 0.001 0.000 0.928 280 E CB 0.785 30.491 29.700 0.010 0.000 0.937 280 E HN 0.240 nan 8.360 nan 0.000 0.446 281 T N 0.372 114.954 114.554 0.047 0.000 3.046 281 T HA 0.198 4.548 4.350 -0.000 0.000 0.270 281 T C 1.251 175.986 174.700 0.058 0.000 0.920 281 T CA -0.311 61.823 62.100 0.056 0.000 0.874 281 T CB -0.031 68.870 68.868 0.054 0.000 1.214 281 T HN 0.386 nan 8.240 nan 0.000 0.536 282 R N 2.174 122.710 120.500 0.059 0.000 2.241 282 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 282 R C 1.664 177.993 176.300 0.048 0.000 1.101 282 R CA 1.606 57.740 56.100 0.057 0.000 0.995 282 R CB -0.256 30.080 30.300 0.061 0.000 0.870 282 R HN 0.650 nan 8.270 nan 0.000 0.463 283 D N -0.172 120.257 120.400 0.048 0.000 2.323 283 D HA -0.083 4.557 4.640 -0.000 0.000 0.209 283 D C 1.451 177.777 176.300 0.043 0.000 0.973 283 D CA 0.794 54.820 54.000 0.043 0.000 0.874 283 D CB 0.128 40.953 40.800 0.042 0.000 0.930 283 D HN 0.283 nan 8.370 nan 0.000 0.521 284 V N -3.029 116.913 119.914 0.047 0.000 3.398 284 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 284 V C 2.052 178.176 176.094 0.049 0.000 1.496 284 V CA -0.343 61.986 62.300 0.048 0.000 1.044 284 V CB -0.553 31.302 31.823 0.052 0.000 0.880 284 V HN -0.008 nan 8.190 nan 0.000 0.443 285 L N 2.055 123.307 121.223 0.049 0.000 2.261 285 L HA -0.103 4.237 4.340 -0.000 0.000 0.216 285 L C 2.768 179.666 176.870 0.048 0.000 1.114 285 L CA 1.966 56.835 54.840 0.048 0.000 0.777 285 L CB -0.481 41.604 42.059 0.042 0.000 0.910 285 L HN 0.664 nan 8.230 nan 0.000 0.440 286 S N -1.387 114.340 115.700 0.046 0.000 2.522 286 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 286 S C 1.688 176.324 174.600 0.060 0.000 0.986 286 S CA 0.379 58.609 58.200 0.050 0.000 0.929 286 S CB -0.041 63.183 63.200 0.041 0.000 0.769 286 S HN 0.520 nan 8.310 nan 0.000 0.529 287 Q N 0.327 120.160 119.800 0.054 0.000 2.302 287 Q HA 0.347 4.687 4.340 -0.000 0.000 0.202 287 Q C 0.109 176.137 176.000 0.045 0.000 0.936 287 Q CA -0.021 55.813 55.803 0.051 0.000 0.886 287 Q CB -0.130 28.634 28.738 0.043 0.000 0.986 287 Q HN 0.546 nan 8.270 nan 0.000 0.487 288 I N 1.515 122.110 120.570 0.042 0.000 2.906 288 I HA -0.208 3.962 4.170 -0.000 0.000 0.301 288 I C 0.558 176.644 176.117 -0.052 0.000 1.221 288 I CA 0.228 61.532 61.300 0.006 0.000 1.435 288 I CB 0.606 38.617 38.000 0.020 0.000 1.345 288 I HN 0.152 nan 8.210 nan 0.000 0.558 289 A N 6.582 129.319 122.820 -0.138 0.000 2.594 289 A HA 0.336 4.656 4.320 -0.000 0.000 0.287 289 A C 0.104 177.335 177.584 -0.587 0.000 1.227 289 A CA -0.317 51.568 52.037 -0.253 0.000 0.952 289 A CB -0.182 18.802 19.000 -0.027 0.000 1.161 289 A HN 0.815 nan 8.150 nan 0.000 0.524 290 C N -3.070 115.877 119.300 -0.588 0.000 2.707 290 C HA 0.782 5.242 4.460 -0.000 0.000 0.313 290 C C -3.119 171.745 174.990 -0.210 0.000 1.209 290 C CA -2.743 56.072 59.018 -0.338 0.000 1.635 290 C CB 1.352 29.044 27.740 -0.080 0.000 2.206 290 C HN 0.207 nan 8.230 nan 0.000 0.485 291 P HA 0.086 nan 4.420 nan 0.000 0.257 291 P C -0.261 177.338 177.300 0.498 0.000 1.153 291 P CA 1.292 64.616 63.100 0.373 0.000 0.762 291 P CB 0.106 31.993 31.700 0.311 0.000 0.743 292 T N 4.215 119.000 114.554 0.386 0.000 2.906 292 T HA 0.259 4.609 4.350 -0.000 0.000 0.302 292 T C -1.164 173.519 174.700 -0.028 0.000 1.002 292 T CA -0.256 61.952 62.100 0.180 0.000 0.988 292 T CB 0.222 69.155 68.868 0.109 0.000 0.972 292 T HN 0.120 nan 8.240 nan 0.000 0.447 293 Y N 4.136 124.173 120.300 -0.438 0.000 2.353 293 Y HA 0.632 5.182 4.550 -0.000 0.000 0.340 293 Y C -1.012 174.687 175.900 -0.336 0.000 0.972 293 Y CA -1.311 56.368 58.100 -0.702 0.000 1.157 293 Y CB 0.435 37.984 38.460 -1.519 0.000 1.157 293 Y HN 0.512 nan 8.280 nan 0.000 0.495 294 I N 7.423 127.769 120.570 -0.374 0.000 2.354 294 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 294 I C -1.190 174.810 176.117 -0.194 0.000 1.007 294 I CA -0.467 60.738 61.300 -0.158 0.000 1.167 294 I CB 1.366 39.267 38.000 -0.164 0.000 1.320 294 I HN 0.496 nan 8.210 nan 0.000 0.458 295 L N 7.964 129.213 121.223 0.043 0.000 2.257 295 L HA 0.472 4.812 4.340 -0.000 0.000 0.290 295 L C -0.957 176.032 176.870 0.199 0.000 1.044 295 L CA -0.094 54.797 54.840 0.085 0.000 0.810 295 L CB 0.324 42.479 42.059 0.160 0.000 1.193 295 L HN 0.570 nan 8.230 nan 0.000 0.425 296 H N 3.192 122.282 119.070 0.032 0.000 2.658 296 H HA 0.665 5.221 4.556 -0.000 0.000 0.337 296 H C -0.160 175.193 175.328 0.042 0.000 1.009 296 H CA -0.345 55.745 56.048 0.070 0.000 1.231 296 H CB 1.592 31.385 29.762 0.053 0.000 1.508 296 H HN 0.736 nan 8.280 nan 0.000 0.517 297 G N 3.314 111.839 108.800 -0.458 0.000 2.339 297 G HA2 0.258 4.218 3.960 -0.000 0.000 0.287 297 G HA3 0.258 4.218 3.960 -0.000 0.000 0.287 297 G C 0.783 175.395 174.900 -0.480 0.000 1.163 297 G CA -0.453 44.445 45.100 -0.337 0.000 0.872 297 G HN 0.650 nan 8.290 nan 0.000 0.464 298 V N 2.661 122.418 119.914 -0.262 0.000 2.469 298 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 298 V C 1.937 177.954 176.094 -0.127 0.000 1.064 298 V CA 1.415 63.617 62.300 -0.164 0.000 1.066 298 V CB -0.541 31.164 31.823 -0.197 0.000 0.667 298 V HN 0.719 nan 8.190 nan 0.000 0.461 299 H N -1.029 118.034 119.070 -0.011 0.000 2.533 299 H HA 0.200 4.756 4.556 -0.000 0.000 0.271 299 H C 0.743 176.071 175.328 0.000 0.000 1.000 299 H CA -0.397 55.657 56.048 0.011 0.000 1.149 299 H CB -0.412 29.364 29.762 0.023 0.000 1.375 299 H HN 0.420 nan 8.280 nan 0.000 0.582 300 D N 1.019 121.441 120.400 0.038 0.000 2.378 300 D HA -0.067 4.573 4.640 -0.000 0.000 0.238 300 D C 0.941 177.261 176.300 0.034 0.000 1.180 300 D CA 0.156 54.171 54.000 0.025 0.000 0.895 300 D CB 1.242 41.998 40.800 -0.072 0.000 1.192 300 D HN 0.144 nan 8.370 nan 0.000 0.438 301 E N 0.212 120.410 120.200 -0.003 0.000 2.150 301 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 301 E C 0.230 176.788 176.600 -0.069 0.000 0.985 301 E CA 0.359 56.757 56.400 -0.003 0.000 0.814 301 E CB 0.069 29.763 29.700 -0.010 0.000 0.752 301 E HN 0.201 nan 8.360 nan 0.000 0.466 302 V N 4.243 124.026 119.914 -0.218 0.000 2.458 302 V HA 0.040 4.160 4.120 -0.000 0.000 0.287 302 V C -1.856 174.221 176.094 -0.029 0.000 1.009 302 V CA -0.911 61.122 62.300 -0.445 0.000 1.091 302 V CB 0.039 31.649 31.823 -0.356 0.000 0.960 302 V HN 0.121 nan 8.190 nan 0.000 0.476 303 P HA 0.324 nan 4.420 nan 0.000 0.284 303 P C 0.685 178.063 177.300 0.131 0.000 1.292 303 P CA -0.650 62.515 63.100 0.109 0.000 0.800 303 P CB 1.258 33.016 31.700 0.097 0.000 1.188 304 L N -0.063 121.244 121.223 0.140 0.000 2.552 304 L HA -0.073 4.267 4.340 -0.000 0.000 0.227 304 L C 2.299 179.151 176.870 -0.029 0.000 1.146 304 L CA 1.145 56.021 54.840 0.061 0.000 0.858 304 L CB -0.902 41.292 42.059 0.225 0.000 0.969 304 L HN 0.397 nan 8.230 nan 0.000 0.451 305 S N -0.336 115.387 115.700 0.039 0.000 2.481 305 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 305 S C 1.825 176.428 174.600 0.005 0.000 0.996 305 S CA 0.366 58.588 58.200 0.036 0.000 0.942 305 S CB -0.575 62.676 63.200 0.084 0.000 0.768 305 S HN 0.468 nan 8.310 nan 0.000 0.520 306 F N 2.790 122.638 119.950 -0.171 0.000 2.186 306 F HA 0.086 4.612 4.527 -0.000 0.000 0.299 306 F C 2.018 177.626 175.800 -0.320 0.000 1.090 306 F CA 0.737 58.608 58.000 -0.214 0.000 1.307 306 F CB -0.643 38.207 39.000 -0.251 0.000 1.019 306 F HN 0.079 nan 8.300 nan 0.000 0.489 307 V N 0.887 120.338 119.914 -0.772 0.000 2.358 307 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 307 V C 2.153 177.829 176.094 -0.696 0.000 1.047 307 V CA 2.186 63.889 62.300 -0.996 0.000 1.035 307 V CB -0.730 30.354 31.823 -1.232 0.000 0.658 307 V HN 0.273 nan 8.190 nan 0.000 0.452 308 D N -0.099 120.062 120.400 -0.397 0.000 2.123 308 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 308 D C 2.253 178.455 176.300 -0.164 0.000 0.992 308 D CA 1.944 55.840 54.000 -0.174 0.000 0.833 308 D CB -0.379 40.403 40.800 -0.030 0.000 0.954 308 D HN 0.395 nan 8.370 nan 0.000 0.455 309 T N 0.416 114.865 114.554 -0.175 0.000 2.777 309 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 309 T C 2.062 176.668 174.700 -0.158 0.000 1.040 309 T CA 0.660 62.698 62.100 -0.104 0.000 1.141 309 T CB -0.294 68.568 68.868 -0.010 0.000 0.868 309 T HN -0.016 nan 8.240 nan 0.000 0.444 310 V N 1.025 120.745 119.914 -0.322 0.000 2.548 310 V HA 0.026 4.146 4.120 -0.000 0.000 0.249 310 V C 2.218 178.173 176.094 -0.232 0.000 1.055 310 V CA 1.179 63.292 62.300 -0.312 0.000 1.065 310 V CB -0.443 31.049 31.823 -0.552 0.000 0.681 310 V HN 0.453 nan 8.190 nan 0.000 0.462 311 L N -0.071 120.995 121.223 -0.262 0.000 2.017 311 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 311 L C 2.640 179.458 176.870 -0.086 0.000 1.073 311 L CA 2.343 57.084 54.840 -0.164 0.000 0.745 311 L CB -0.638 41.329 42.059 -0.153 0.000 0.894 311 L HN 0.444 nan 8.230 nan 0.000 0.432 312 E N 0.211 120.366 120.200 -0.076 0.000 2.153 312 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 312 E C 2.053 178.639 176.600 -0.024 0.000 0.988 312 E CA 1.157 57.536 56.400 -0.035 0.000 0.811 312 E CB 0.219 29.904 29.700 -0.025 0.000 0.746 312 E HN 0.492 nan 8.360 nan 0.000 0.466 313 L N -0.416 120.786 121.223 -0.035 0.000 2.624 313 L HA 0.172 4.512 4.340 -0.000 0.000 0.222 313 L C 0.383 177.254 176.870 0.002 0.000 1.046 313 L CA -0.174 54.661 54.840 -0.010 0.000 0.872 313 L CB 0.975 43.035 42.059 0.001 0.000 1.190 313 L HN -0.162 nan 8.230 nan 0.000 0.487 314 V N 2.189 122.094 119.914 -0.015 0.000 2.572 314 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 314 V C -2.041 174.074 176.094 0.035 0.000 1.039 314 V CA -1.239 61.070 62.300 0.016 0.000 1.055 314 V CB 0.320 32.138 31.823 -0.008 0.000 0.969 314 V HN 0.013 nan 8.190 nan 0.000 0.482 315 P HA 0.049 nan 4.420 nan 0.000 0.260 315 P C 0.669 177.980 177.300 0.017 0.000 1.185 315 P CA 0.236 63.376 63.100 0.066 0.000 0.763 315 P CB 0.624 32.414 31.700 0.150 0.000 0.776 316 A N 4.897 127.706 122.820 -0.018 0.000 2.042 316 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 316 A C 1.877 179.433 177.584 -0.048 0.000 1.167 316 A CA 1.860 53.880 52.037 -0.027 0.000 0.649 316 A CB -0.878 18.108 19.000 -0.023 0.000 0.809 316 A HN 0.695 nan 8.150 nan 0.000 0.457 317 E N -1.135 118.989 120.200 -0.128 0.000 2.274 317 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 317 E C 1.266 177.764 176.600 -0.170 0.000 0.996 317 E CA 1.474 57.755 56.400 -0.199 0.000 0.840 317 E CB -0.465 29.032 29.700 -0.339 0.000 0.772 317 E HN 0.878 nan 8.360 nan 0.000 0.491 318 H N -0.107 118.995 119.070 0.053 0.000 2.654 318 H HA 0.329 4.885 4.556 -0.000 0.000 0.264 318 H C 0.388 175.771 175.328 0.090 0.000 0.954 318 H CA -0.470 55.629 56.048 0.085 0.000 1.199 318 H CB 0.888 30.698 29.762 0.079 0.000 1.446 318 H HN 0.016 nan 8.280 nan 0.000 0.516 319 L N 2.436 123.738 121.223 0.131 0.000 2.313 319 L HA 0.168 4.508 4.340 -0.000 0.000 0.282 319 L C -0.544 176.324 176.870 -0.002 0.000 1.092 319 L CA -0.138 54.723 54.840 0.036 0.000 0.831 319 L CB 0.353 42.394 42.059 -0.031 0.000 1.159 319 L HN 0.295 nan 8.230 nan 0.000 0.442 320 N N 5.979 124.635 118.700 -0.073 0.000 2.621 320 N HA 0.221 4.961 4.740 -0.000 0.000 0.237 320 N C -1.116 174.128 175.510 -0.443 0.000 0.997 320 N CA -0.527 52.407 53.050 -0.194 0.000 0.918 320 N CB 1.863 40.253 38.487 -0.161 0.000 1.122 320 N HN 0.324 nan 8.380 nan 0.000 0.510 321 L N 3.552 124.580 121.223 -0.325 0.000 2.272 321 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 321 L C -0.911 175.766 176.870 -0.322 0.000 1.032 321 L CA -0.536 54.093 54.840 -0.352 0.000 0.810 321 L CB 1.275 43.162 42.059 -0.286 0.000 1.205 321 L HN 0.089 nan 8.230 nan 0.000 0.422 322 V N 6.289 125.974 119.914 -0.381 0.000 2.376 322 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 322 V C -0.484 175.548 176.094 -0.103 0.000 1.015 322 V CA -0.675 61.480 62.300 -0.243 0.000 0.834 322 V CB 1.600 33.230 31.823 -0.322 0.000 1.001 322 V HN 0.571 nan 8.190 nan 0.000 0.428 323 V N 5.113 125.023 119.914 -0.007 0.000 2.384 323 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 323 V C -0.117 176.017 176.094 0.068 0.000 1.020 323 V CA -0.227 62.117 62.300 0.074 0.000 0.850 323 V CB 1.679 33.601 31.823 0.165 0.000 0.987 323 V HN 0.865 nan 8.190 nan 0.000 0.436 324 E N 6.216 126.433 120.200 0.029 0.000 2.046 324 E HA 0.195 4.545 4.350 -0.000 0.000 0.279 324 E C 0.672 177.253 176.600 -0.032 0.000 0.989 324 E CA -0.378 56.024 56.400 0.004 0.000 0.798 324 E CB 1.531 31.229 29.700 -0.003 0.000 1.086 324 E HN 0.879 nan 8.360 nan 0.000 0.399 325 K N 1.747 122.133 120.400 -0.023 0.000 2.211 325 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 325 K C 0.233 176.731 176.600 -0.170 0.000 1.047 325 K CA 1.187 57.429 56.287 -0.074 0.000 0.935 325 K CB 0.249 32.736 32.500 -0.022 0.000 0.728 325 K HN 0.162 nan 8.250 nan 0.000 0.452 326 D N 1.009 121.367 120.400 -0.069 0.000 2.398 326 D HA 0.071 4.711 4.640 -0.000 0.000 0.210 326 D C 0.479 176.814 176.300 0.058 0.000 1.094 326 D CA 0.125 54.137 54.000 0.020 0.000 0.839 326 D CB 0.520 41.363 40.800 0.071 0.000 0.963 326 D HN 0.336 nan 8.370 nan 0.000 0.506 327 G N 1.789 110.570 108.800 -0.031 0.000 2.406 327 G HA2 0.251 4.211 3.960 -0.000 0.000 0.251 327 G HA3 0.251 4.211 3.960 -0.000 0.000 0.251 327 G C 0.328 175.247 174.900 0.032 0.000 1.271 327 G CA -0.326 44.776 45.100 0.002 0.000 0.859 327 G HN -0.009 nan 8.290 nan 0.000 0.540 328 D N -0.043 120.408 120.400 0.086 0.000 2.453 328 D HA 0.106 4.746 4.640 -0.000 0.000 0.282 328 D C 0.428 176.752 176.300 0.041 0.000 1.222 328 D CA -0.750 53.317 54.000 0.111 0.000 1.079 328 D CB -0.235 40.654 40.800 0.147 0.000 1.128 328 D HN 0.433 nan 8.370 nan 0.000 0.568 329 H N -1.306 117.750 119.070 -0.023 0.000 3.046 329 H HA 0.153 4.709 4.556 -0.000 0.000 0.303 329 H C 0.455 175.658 175.328 -0.207 0.000 1.002 329 H CA -0.063 55.933 56.048 -0.088 0.000 1.460 329 H CB -0.479 29.256 29.762 -0.045 0.000 1.493 329 H HN 0.522 nan 8.280 nan 0.000 0.559 330 C N 3.151 122.068 119.300 -0.639 0.000 4.473 330 C HA -0.292 4.168 4.460 -0.000 0.000 0.272 330 C C 1.617 176.494 174.990 -0.188 0.000 1.434 330 C CA 0.302 58.943 59.018 -0.629 0.000 1.761 330 C CB -2.740 24.128 27.740 -1.453 0.000 1.564 330 C HN 1.107 nan 8.230 nan 0.000 0.725 331 C N -1.052 118.169 119.300 -0.131 0.000 4.331 331 C HA -0.211 4.249 4.460 -0.000 0.000 0.293 331 C C 1.633 176.673 174.990 0.083 0.000 1.436 331 C CA 1.061 60.084 59.018 0.009 0.000 1.993 331 C CB -2.737 25.031 27.740 0.048 0.000 1.266 331 C HN 0.825 nan 8.230 nan 0.000 0.795 332 H N 1.638 120.780 119.070 0.121 0.000 2.390 332 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 332 H C 1.961 177.356 175.328 0.110 0.000 1.106 332 H CA 2.092 58.214 56.048 0.124 0.000 1.297 332 H CB -0.218 29.595 29.762 0.085 0.000 1.375 332 H HN 0.902 nan 8.280 nan 0.000 0.509 333 N N 1.246 120.078 118.700 0.221 0.000 2.573 333 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 333 N C 1.382 176.966 175.510 0.123 0.000 1.107 333 N CA 0.434 53.583 53.050 0.164 0.000 0.918 333 N CB -0.637 37.937 38.487 0.145 0.000 0.966 333 N HN 0.360 nan 8.380 nan 0.000 0.448 334 L N -0.997 120.296 121.223 0.117 0.000 2.607 334 L HA 0.318 4.658 4.340 -0.000 0.000 0.228 334 L C 1.165 178.080 176.870 0.074 0.000 1.123 334 L CA 0.109 54.998 54.840 0.083 0.000 0.890 334 L CB -0.592 41.506 42.059 0.065 0.000 1.103 334 L HN 0.332 nan 8.230 nan 0.000 0.468 335 G N 0.847 109.705 108.800 0.096 0.000 2.681 335 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 335 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 335 G C 0.388 175.327 174.900 0.066 0.000 1.353 335 G CA 0.013 45.160 45.100 0.078 0.000 0.872 335 G HN 0.096 nan 8.290 nan 0.000 0.557 336 I N 0.694 121.288 120.570 0.040 0.000 2.676 336 I HA -0.040 4.130 4.170 -0.000 0.000 0.259 336 I C 2.824 178.932 176.117 -0.015 0.000 1.194 336 I CA 1.679 62.988 61.300 0.015 0.000 1.473 336 I CB -0.258 37.744 38.000 0.004 0.000 1.096 336 I HN 0.665 nan 8.210 nan 0.000 0.443 337 R N 1.452 121.948 120.500 -0.006 0.000 2.154 337 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 337 R C -0.634 175.641 176.300 -0.042 0.000 1.121 337 R CA 2.828 58.918 56.100 -0.017 0.000 0.915 337 R CB -1.590 28.710 30.300 -0.000 0.000 0.856 337 R HN 0.227 nan 8.270 nan 0.000 0.431 338 P HA -0.167 nan 4.420 nan 0.000 0.217 338 P C 0.648 177.818 177.300 -0.216 0.000 1.148 338 P CA 1.659 64.706 63.100 -0.090 0.000 0.828 338 P CB -0.140 31.518 31.700 -0.070 0.000 0.783 339 R N -0.746 119.611 120.500 -0.238 0.000 2.066 339 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 339 R C 2.388 178.549 176.300 -0.232 0.000 1.131 339 R CA 1.164 57.061 56.100 -0.338 0.000 0.955 339 R CB -1.202 28.957 30.300 -0.235 0.000 0.851 339 R HN 0.246 nan 8.270 nan 0.000 0.432 340 L N 1.019 122.158 121.223 -0.140 0.000 2.012 340 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 340 L C 1.299 178.110 176.870 -0.099 0.000 1.073 340 L CA 1.204 55.982 54.840 -0.103 0.000 0.748 340 L CB -0.598 41.420 42.059 -0.069 0.000 0.891 340 L HN 0.256 nan 8.230 nan 0.000 0.431 344 D N -0.515 119.884 120.400 -0.002 0.000 2.144 344 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 344 D C 1.406 177.797 176.300 0.152 0.000 0.978 344 D CA 1.530 55.552 54.000 0.036 0.000 0.833 344 D CB -0.258 40.539 40.800 -0.005 0.000 0.961 344 D HN 0.702 nan 8.370 nan 0.000 0.470 345 W N 1.183 122.435 121.300 -0.081 0.000 2.418 345 W HA -0.012 4.648 4.660 -0.000 0.000 0.292 345 W C 1.925 178.417 176.519 -0.045 0.000 1.213 345 W CA 0.677 57.982 57.345 -0.067 0.000 1.283 345 W CB -0.242 29.090 29.460 -0.214 0.000 1.119 345 W HN -0.120 nan 8.180 nan 0.000 0.542 346 L N -0.202 121.141 121.223 0.200 0.000 2.083 346 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 346 L C 2.451 179.288 176.870 -0.056 0.000 1.083 346 L CA 1.714 56.585 54.840 0.051 0.000 0.752 346 L CB -1.163 40.965 42.059 0.115 0.000 0.899 346 L HN 0.123 nan 8.230 nan 0.000 0.433 347 Y N 1.096 121.337 120.300 -0.099 0.000 2.097 347 Y HA -0.348 4.202 4.550 -0.000 0.000 0.282 347 Y C 2.196 178.004 175.900 -0.154 0.000 1.152 347 Y CA 2.115 60.157 58.100 -0.097 0.000 1.136 347 Y CB -0.238 38.187 38.460 -0.059 0.000 0.975 347 Y HN 0.196 nan 8.280 nan 0.000 0.498 348 D N -0.606 119.753 120.400 -0.068 0.000 2.144 348 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 348 D C 2.273 178.350 176.300 -0.373 0.000 0.984 348 D CA 1.629 55.507 54.000 -0.203 0.000 0.834 348 D CB -0.232 40.458 40.800 -0.182 0.000 0.955 348 D HN 0.317 nan 8.370 nan 0.000 0.465 349 V N 0.031 119.621 119.914 -0.539 0.000 2.273 349 V HA -0.133 3.987 4.120 -0.000 0.000 0.242 349 V C 2.125 178.022 176.094 -0.328 0.000 1.035 349 V CA 1.007 62.994 62.300 -0.521 0.000 1.013 349 V CB -0.211 31.118 31.823 -0.823 0.000 0.652 349 V HN 0.139 nan 8.190 nan 0.000 0.452 350 L N -0.764 120.284 121.223 -0.291 0.000 2.168 350 L HA 0.071 4.411 4.340 -0.000 0.000 0.203 350 L C 2.040 178.784 176.870 -0.211 0.000 1.078 350 L CA 1.549 56.274 54.840 -0.192 0.000 0.780 350 L CB -0.460 41.530 42.059 -0.116 0.000 0.939 350 L HN 0.161 nan 8.230 nan 0.000 0.451 351 V N -1.602 118.113 119.914 -0.332 0.000 2.627 351 V HA 0.177 4.297 4.120 -0.000 0.000 0.239 351 V C 2.488 178.261 176.094 -0.536 0.000 1.077 351 V CA 0.829 62.887 62.300 -0.403 0.000 1.103 351 V CB -1.002 30.491 31.823 -0.549 0.000 0.802 351 V HN 0.274 nan 8.190 nan 0.000 0.482 352 A N 0.552 122.893 122.820 -0.798 0.000 1.958 352 A HA -0.018 4.302 4.320 -0.000 0.000 0.221 352 A C 2.200 179.628 177.584 -0.260 0.000 1.178 352 A CA 2.246 53.984 52.037 -0.498 0.000 0.642 352 A CB -1.203 17.592 19.000 -0.342 0.000 0.816 352 A HN 1.594 nan 8.150 nan 0.000 0.453 353 G N -1.654 107.003 108.800 -0.240 0.000 2.143 353 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 353 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 353 G C 0.168 175.003 174.900 -0.108 0.000 0.991 353 G CA 0.724 45.740 45.100 -0.141 0.000 0.689 353 G HN 0.771 nan 8.290 nan 0.000 0.522 354 K N 0.845 121.169 120.400 -0.128 0.000 2.276 354 K HA 0.591 4.911 4.320 -0.000 0.000 0.285 354 K C 0.757 177.309 176.600 -0.080 0.000 1.062 354 K CA 0.331 56.570 56.287 -0.081 0.000 0.918 354 K CB 0.307 32.766 32.500 -0.068 0.000 1.055 354 K HN 0.347 nan 8.250 nan 0.000 0.477 355 K N 3.939 124.314 120.400 -0.041 0.000 2.127 355 K HA 0.156 4.476 4.320 -0.000 0.000 0.261 355 K C -0.003 176.601 176.600 0.007 0.000 1.129 355 K CA -0.253 56.022 56.287 -0.019 0.000 0.993 355 K CB -0.644 31.853 32.500 -0.004 0.000 1.410 355 K HN 0.568 nan 8.250 nan 0.000 0.380 356 V N -0.025 119.895 119.914 0.012 0.000 2.637 356 V HA 0.669 4.789 4.120 -0.000 0.000 0.296 356 V C 0.677 176.836 176.094 0.108 0.000 1.046 356 V CA -0.973 61.369 62.300 0.069 0.000 1.066 356 V CB 0.351 32.236 31.823 0.104 0.000 0.968 356 V HN 0.878 nan 8.190 nan 0.000 0.483 357 A N 6.921 129.800 122.820 0.098 0.000 2.488 357 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 357 A C -1.656 175.992 177.584 0.107 0.000 1.083 357 A CA -1.243 50.844 52.037 0.083 0.000 0.768 357 A CB -0.561 18.476 19.000 0.061 0.000 1.017 357 A HN 0.921 nan 8.150 nan 0.000 0.496 358 P HA 0.137 nan 4.420 nan 0.000 0.262 358 P C -0.024 177.307 177.300 0.052 0.000 1.182 358 P CA 0.559 63.702 63.100 0.072 0.000 0.761 358 P CB 0.803 32.523 31.700 0.032 0.000 0.795 362 G N 2.187 111.031 108.800 0.073 0.000 2.168 362 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 362 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 362 G C -0.611 174.411 174.900 0.203 0.000 0.997 362 G CA 0.514 45.672 45.100 0.097 0.000 0.708 362 G HN 0.550 nan 8.290 nan 0.000 0.520 363 W N 1.346 122.620 121.300 -0.043 0.000 2.957 363 W HA 0.497 5.157 4.660 -0.000 0.000 0.336 363 W C -1.862 174.633 176.519 -0.039 0.000 1.087 363 W CA -1.281 56.038 57.345 -0.044 0.000 1.235 363 W CB 1.715 31.136 29.460 -0.064 0.000 1.399 363 W HN 0.133 nan 8.180 nan 0.000 0.480 364 P HA 0.180 nan 4.420 nan 0.000 0.274 364 P C 0.693 177.627 177.300 -0.611 0.000 1.260 364 P CA -0.264 62.144 63.100 -1.153 0.000 0.793 364 P CB 1.399 32.611 31.700 -0.813 0.000 1.048 365 L N -1.478 119.359 121.223 -0.644 0.000 2.395 365 L HA 0.128 4.468 4.340 -0.000 0.000 0.218 365 L C 1.416 178.168 176.870 -0.197 0.000 1.130 365 L CA 1.299 55.962 54.840 -0.295 0.000 0.826 365 L CB -0.525 41.401 42.059 -0.222 0.000 0.941 365 L HN 0.756 nan 8.230 nan 0.000 0.451 366 E N 0.000 120.072 120.200 -0.213 0.000 2.725 366 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 366 E CA 0.000 nan 56.400 nan 0.000 0.976 366 E CB 0.000 nan 29.700 nan 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440