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 3ob7_1_D DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.366 177.300 0.109 0.000 1.155 26 P CA 0.000 63.150 63.100 0.083 0.000 0.800 26 P CB 0.000 31.747 31.700 0.078 0.000 0.726 27 P HA 0.191 nan 4.420 nan 0.000 0.273 27 P C -0.298 177.128 177.300 0.210 0.000 1.252 27 P CA 0.197 63.380 63.100 0.139 0.000 0.809 27 P CB 0.061 31.830 31.700 0.115 0.000 1.017 28 H N -1.614 117.530 119.070 0.123 0.000 2.551 28 H HA 0.379 4.936 4.556 0.001 0.000 0.358 28 H C 1.528 177.013 175.328 0.262 0.000 1.151 28 H CA 0.607 56.758 56.048 0.172 0.000 1.374 28 H CB 0.879 30.711 29.762 0.117 0.000 1.473 28 H HN 0.469 nan 8.280 nan 0.000 0.574 29 G N 1.948 110.608 108.800 -0.232 0.000 2.471 29 G HA2 -0.191 3.770 3.960 0.002 0.000 0.219 29 G HA3 -0.191 3.770 3.960 0.002 0.000 0.219 29 G C 1.220 176.313 174.900 0.322 0.000 1.125 29 G CA 0.579 45.744 45.100 0.108 0.000 0.775 29 G HN 0.737 nan 8.290 nan 0.000 0.548 30 E N -0.292 120.089 120.200 0.302 0.000 2.435 30 E HA 0.154 4.505 4.350 0.002 0.000 0.195 30 E C 2.110 178.954 176.600 0.406 0.000 1.029 30 E CA -0.218 56.454 56.400 0.455 0.000 0.865 30 E CB -0.094 29.855 29.700 0.415 0.000 0.833 30 E HN 0.392 nan 8.360 nan 0.000 0.510 31 L N 0.795 122.212 121.223 0.323 0.000 2.549 31 L HA -0.132 4.209 4.340 0.002 0.000 0.229 31 L C 2.302 179.308 176.870 0.227 0.000 1.158 31 L CA 0.478 55.468 54.840 0.251 0.000 0.842 31 L CB -0.079 42.104 42.059 0.206 0.000 0.952 31 L HN 0.199 nan 8.230 nan 0.000 0.452 32 Q N -0.376 119.601 119.800 0.295 0.000 2.033 32 Q HA -0.226 4.115 4.340 0.002 0.000 0.196 32 Q C 2.112 178.285 176.000 0.288 0.000 0.970 32 Q CA 1.676 57.619 55.803 0.233 0.000 0.828 32 Q CB -0.316 28.564 28.738 0.236 0.000 0.895 32 Q HN 0.485 nan 8.270 nan 0.000 0.440 33 Y N 0.000 120.516 120.300 0.359 0.000 2.200 33 Y HA 0.019 4.570 4.550 0.001 0.000 0.290 33 Y C 0.160 176.179 175.900 0.199 0.000 1.137 33 Y CA 0.650 58.944 58.100 0.324 0.000 1.163 33 Y CB 0.062 38.730 38.460 0.345 0.000 0.988 33 Y HN 0.056 nan 8.280 nan 0.000 0.518 34 L N -0.549 120.807 121.223 0.220 0.000 2.482 34 L HA 0.257 4.598 4.340 0.002 0.000 0.242 34 L C 1.821 178.715 176.870 0.041 0.000 1.210 34 L CA 0.440 55.316 54.840 0.061 0.000 0.819 34 L CB -0.045 42.133 42.059 0.199 0.000 1.203 34 L HN 0.475 nan 8.230 nan 0.000 0.495 35 G N -1.048 107.769 108.800 0.028 0.000 2.779 35 G HA2 -0.364 3.597 3.960 0.002 0.000 0.230 35 G HA3 -0.364 3.597 3.960 0.002 0.000 0.230 35 G C 1.053 175.966 174.900 0.021 0.000 1.243 35 G CA 0.783 45.905 45.100 0.037 0.000 0.769 35 G HN 0.626 nan 8.290 nan 0.000 0.516 36 Q N 0.005 119.791 119.800 -0.023 0.000 2.062 36 Q HA 0.256 4.597 4.340 0.002 0.000 0.196 36 Q C 2.797 178.769 176.000 -0.047 0.000 0.967 36 Q CA 1.208 56.990 55.803 -0.035 0.000 0.832 36 Q CB -0.067 28.625 28.738 -0.077 0.000 0.899 36 Q HN 0.712 nan 8.270 nan 0.000 0.442 37 I N 0.729 121.207 120.570 -0.153 0.000 2.454 37 I HA -0.264 3.907 4.170 0.002 0.000 0.254 37 I C 2.542 178.632 176.117 -0.045 0.000 1.156 37 I CA 0.778 61.995 61.300 -0.138 0.000 1.433 37 I CB -0.148 37.723 38.000 -0.215 0.000 1.082 37 I HN 0.313 nan 8.210 nan 0.000 0.432 38 Q N 0.301 120.092 119.800 -0.014 0.000 2.049 38 Q HA -0.247 4.094 4.340 0.002 0.000 0.198 38 Q C 2.107 178.126 176.000 0.031 0.000 0.971 38 Q CA 1.736 57.548 55.803 0.016 0.000 0.833 38 Q CB -0.219 28.538 28.738 0.033 0.000 0.896 38 Q HN 0.532 nan 8.270 nan 0.000 0.434 39 H N 0.721 119.773 119.070 -0.031 0.000 2.267 39 H HA -0.097 4.460 4.556 0.002 0.000 0.297 39 H C 2.113 177.430 175.328 -0.018 0.000 1.080 39 H CA 2.363 58.397 56.048 -0.024 0.000 1.278 39 H CB -0.423 29.319 29.762 -0.033 0.000 1.365 39 H HN 0.178 nan 8.280 nan 0.000 0.489 40 I N -0.350 120.203 120.570 -0.029 0.000 2.087 40 I HA -0.324 3.846 4.170 0.002 0.000 0.240 40 I C 2.233 178.296 176.117 -0.089 0.000 1.054 40 I CA 1.042 62.302 61.300 -0.067 0.000 1.311 40 I CB -0.456 37.539 38.000 -0.008 0.000 1.024 40 I HN 0.292 nan 8.210 nan 0.000 0.402 41 L N 0.556 121.748 121.223 -0.052 0.000 2.051 41 L HA -0.252 4.089 4.340 0.002 0.000 0.214 41 L C 2.625 179.457 176.870 -0.062 0.000 1.076 41 L CA 1.969 56.787 54.840 -0.037 0.000 0.758 41 L CB -1.321 40.729 42.059 -0.015 0.000 0.890 41 L HN 0.311 nan 8.230 nan 0.000 0.433 42 R N -1.534 118.904 120.500 -0.103 0.000 2.075 42 R HA -0.021 4.320 4.340 0.002 0.000 0.220 42 R C 2.294 178.491 176.300 -0.172 0.000 1.118 42 R CA 1.782 57.813 56.100 -0.115 0.000 0.986 42 R CB -0.659 29.585 30.300 -0.093 0.000 0.884 42 R HN 0.319 nan 8.270 nan 0.000 0.439 43 C N -0.058 119.039 119.300 -0.339 0.000 2.609 43 C HA 0.482 4.943 4.460 0.002 0.000 0.305 43 C C 1.333 176.206 174.990 -0.196 0.000 1.319 43 C CA -0.206 58.617 59.018 -0.325 0.000 1.793 43 C CB -0.482 26.908 27.740 -0.584 0.000 2.260 43 C HN 0.637 nan 8.230 nan 0.000 0.535 44 G N 1.197 109.891 108.800 -0.177 0.000 2.647 44 G HA2 0.377 4.338 3.960 0.002 0.000 0.234 44 G HA3 0.377 4.338 3.960 0.002 0.000 0.234 44 G C -0.025 174.855 174.900 -0.035 0.000 1.252 44 G CA 0.871 45.933 45.100 -0.063 0.000 0.846 44 G HN 0.624 nan 8.290 nan 0.000 0.589 45 V N -0.340 119.569 119.914 -0.008 0.000 3.166 45 V HA 0.740 4.861 4.120 0.002 0.000 0.317 45 V C 0.419 176.514 176.094 0.002 0.000 1.136 45 V CA -1.598 60.699 62.300 -0.006 0.000 1.035 45 V CB 1.670 33.490 31.823 -0.004 0.000 1.110 45 V HN 0.824 nan 8.190 nan 0.000 0.450 46 R N 1.434 121.933 120.500 -0.001 0.000 2.347 46 R HA 0.467 4.808 4.340 0.002 0.000 0.304 46 R C -0.514 175.782 176.300 -0.007 0.000 1.072 46 R CA -0.188 55.913 56.100 0.002 0.000 0.980 46 R CB 0.425 30.726 30.300 0.001 0.000 0.986 46 R HN 0.885 nan 8.270 nan 0.000 0.448 47 K N 3.203 123.598 120.400 -0.008 0.000 2.482 47 K HA 0.212 4.533 4.320 0.002 0.000 0.251 47 K C -1.429 175.152 176.600 -0.032 0.000 0.936 47 K CA -0.842 55.427 56.287 -0.029 0.000 0.791 47 K CB 1.558 34.031 32.500 -0.045 0.000 1.213 47 K HN 0.564 nan 8.250 nan 0.000 0.428 48 D N 2.116 122.496 120.400 -0.033 0.000 2.283 48 D HA 0.082 4.723 4.640 0.002 0.000 0.248 48 D C -0.115 176.158 176.300 -0.045 0.000 1.072 48 D CA 0.025 54.011 54.000 -0.025 0.000 0.929 48 D CB 1.461 42.250 40.800 -0.019 0.000 1.182 48 D HN 0.563 nan 8.370 nan 0.000 0.433 49 D N -0.714 119.669 120.400 -0.029 0.000 2.530 49 D HA 0.169 4.810 4.640 0.002 0.000 0.282 49 D C 0.992 177.281 176.300 -0.017 0.000 1.204 49 D CA -0.443 53.531 54.000 -0.044 0.000 1.093 49 D CB 0.609 41.394 40.800 -0.026 0.000 1.154 49 D HN 0.134 nan 8.370 nan 0.000 0.593 50 R N -1.289 119.207 120.500 -0.006 0.000 2.152 50 R HA -0.023 4.318 4.340 0.002 0.000 0.232 50 R C 1.546 177.851 176.300 0.009 0.000 1.117 50 R CA 1.391 57.494 56.100 0.005 0.000 0.981 50 R CB -0.602 29.709 30.300 0.019 0.000 0.870 50 R HN 0.464 nan 8.270 nan 0.000 0.451 51 T N -1.113 113.450 114.554 0.015 0.000 3.057 51 T HA 0.154 4.505 4.350 0.002 0.000 0.254 51 T C 1.249 175.948 174.700 -0.003 0.000 1.094 51 T CA 0.877 62.982 62.100 0.008 0.000 1.088 51 T CB 0.761 69.636 68.868 0.011 0.000 0.934 51 T HN 0.588 nan 8.240 nan 0.000 0.497 52 G N 1.393 110.191 108.800 -0.002 0.000 2.201 52 G HA2 -0.217 3.744 3.960 0.002 0.000 0.212 52 G HA3 -0.217 3.744 3.960 0.002 0.000 0.212 52 G C 0.315 175.209 174.900 -0.010 0.000 0.994 52 G CA -0.061 45.034 45.100 -0.009 0.000 0.644 52 G HN 0.481 nan 8.290 nan 0.000 0.508 53 T N 1.452 116.003 114.554 -0.004 0.000 2.930 53 T HA 0.497 4.848 4.350 0.002 0.000 0.306 53 T C 0.993 175.716 174.700 0.037 0.000 1.045 53 T CA 0.634 62.725 62.100 -0.015 0.000 1.134 53 T CB 1.484 70.318 68.868 -0.057 0.000 0.961 53 T HN 1.053 nan 8.240 nan 0.000 0.545 54 G N 1.637 110.453 108.800 0.026 0.000 2.395 54 G HA2 0.570 4.531 3.960 0.002 0.000 0.283 54 G HA3 0.570 4.531 3.960 0.002 0.000 0.283 54 G C -0.146 174.829 174.900 0.127 0.000 1.178 54 G CA -0.552 44.580 45.100 0.053 0.000 0.837 54 G HN 0.880 nan 8.290 nan 0.000 0.518 55 T N -0.976 113.631 114.554 0.087 0.000 2.868 55 T HA 0.554 4.905 4.350 0.002 0.000 0.306 55 T C -1.116 173.622 174.700 0.062 0.000 1.224 55 T CA -0.924 61.237 62.100 0.102 0.000 1.012 55 T CB 1.767 70.666 68.868 0.052 0.000 1.221 55 T HN 0.281 nan 8.240 nan 0.000 0.499 56 L N 2.341 123.608 121.223 0.072 0.000 2.292 56 L HA 0.756 5.097 4.340 0.002 0.000 0.284 56 L C 0.276 177.187 176.870 0.069 0.000 1.065 56 L CA 0.215 55.083 54.840 0.048 0.000 0.806 56 L CB 1.246 43.325 42.059 0.034 0.000 1.175 56 L HN 1.007 nan 8.230 nan 0.000 0.431 57 S N 3.001 118.734 115.700 0.056 0.000 2.536 57 S HA 0.850 5.321 4.470 0.002 0.000 0.287 57 S C -1.342 173.306 174.600 0.080 0.000 1.101 57 S CA -0.469 57.782 58.200 0.085 0.000 0.950 57 S CB 1.629 64.872 63.200 0.071 0.000 1.056 57 S HN 0.299 nan 8.310 nan 0.000 0.481 58 V N 4.356 124.339 119.914 0.115 0.000 2.709 58 V HA 0.553 4.674 4.120 0.002 0.000 0.308 58 V C -1.191 175.031 176.094 0.214 0.000 1.062 58 V CA -0.750 61.634 62.300 0.140 0.000 0.901 58 V CB 1.934 33.840 31.823 0.139 0.000 1.003 58 V HN 0.904 nan 8.190 nan 0.000 0.425 59 F N 3.937 123.898 119.950 0.018 0.000 2.388 59 F HA 0.688 5.216 4.527 0.002 0.000 0.358 59 F C 0.568 176.362 175.800 -0.010 0.000 1.122 59 F CA 0.437 58.439 58.000 0.004 0.000 1.056 59 F CB 1.309 40.313 39.000 0.008 0.000 1.155 59 F HN 0.766 nan 8.300 nan 0.000 0.461 60 G N 7.093 115.654 108.800 -0.399 0.000 2.860 60 G HA2 -0.105 3.856 3.960 0.002 0.000 0.547 60 G HA3 -0.105 3.856 3.960 0.002 0.000 0.547 60 G C -1.289 173.472 174.900 -0.233 0.000 1.103 60 G CA -0.675 44.185 45.100 -0.400 0.000 1.126 60 G HN 0.646 nan 8.290 nan 0.000 0.490 61 M N 1.238 120.688 119.600 -0.251 0.000 2.484 61 M HA 0.622 5.103 4.480 0.002 0.000 0.289 61 M C -0.421 175.720 176.300 -0.266 0.000 1.206 61 M CA -0.741 54.423 55.300 -0.226 0.000 0.892 61 M CB 2.891 35.376 32.600 -0.191 0.000 1.712 61 M HN 0.535 nan 8.290 nan 0.000 0.462 62 Q N 1.137 120.794 119.800 -0.238 0.000 2.379 62 Q HA 0.882 5.223 4.340 0.002 0.000 0.278 62 Q C -2.158 173.697 176.000 -0.243 0.000 1.068 62 Q CA -0.598 55.056 55.803 -0.248 0.000 0.816 62 Q CB 3.361 31.966 28.738 -0.220 0.000 1.387 62 Q HN 0.888 nan 8.270 nan 0.000 0.413 63 A N 2.563 125.208 122.820 -0.291 0.000 2.547 63 A HA 0.638 4.959 4.320 0.002 0.000 0.297 63 A C -1.728 175.525 177.584 -0.552 0.000 1.056 63 A CA -0.649 51.146 52.037 -0.403 0.000 0.688 63 A CB 1.869 20.601 19.000 -0.447 0.000 1.282 63 A HN 0.706 nan 8.150 nan 0.000 0.400 64 R N 1.395 121.592 120.500 -0.504 0.000 2.255 64 R HA 0.580 4.921 4.340 0.002 0.000 0.326 64 R C -1.865 174.211 176.300 -0.374 0.000 0.986 64 R CA -0.244 55.634 56.100 -0.370 0.000 0.847 64 R CB 0.583 30.770 30.300 -0.188 0.000 1.111 64 R HN 0.648 nan 8.270 nan 0.000 0.452 65 Y N 2.043 122.343 120.300 -0.000 0.000 2.376 65 Y HA 0.220 4.770 4.550 0.001 0.000 0.326 65 Y C 0.362 176.274 175.900 0.020 0.000 0.970 65 Y CA -0.608 57.497 58.100 0.009 0.000 1.248 65 Y CB 1.874 40.373 38.460 0.065 0.000 1.117 65 Y HN 0.511 nan 8.280 nan 0.000 0.476 66 S N 2.144 117.932 115.700 0.146 0.000 2.585 66 S HA 0.308 4.778 4.470 0.002 0.000 0.273 66 S C 0.395 175.029 174.600 0.058 0.000 1.339 66 S CA -0.170 58.093 58.200 0.105 0.000 1.028 66 S CB 0.520 63.774 63.200 0.090 0.000 0.906 66 S HN 0.596 nan 8.310 nan 0.000 0.528 67 L N 2.869 124.155 121.223 0.104 0.000 2.858 67 L HA 0.423 4.764 4.340 0.002 0.000 0.251 67 L C 0.588 177.568 176.870 0.184 0.000 1.149 67 L CA 0.232 55.161 54.840 0.148 0.000 0.955 67 L CB -0.201 42.033 42.059 0.292 0.000 1.289 67 L HN 0.478 nan 8.230 nan 0.000 0.542 68 R N 0.721 121.298 120.500 0.128 0.000 2.288 68 R HA 0.298 4.639 4.340 0.002 0.000 0.330 68 R C -0.056 176.315 176.300 0.118 0.000 1.069 68 R CA 0.141 56.304 56.100 0.106 0.000 0.941 68 R CB -0.191 30.159 30.300 0.083 0.000 0.998 68 R HN 0.047 nan 8.270 nan 0.000 0.452 69 D N 0.318 120.793 120.400 0.126 0.000 2.954 69 D HA -0.155 4.486 4.640 0.002 0.000 0.200 69 D C -0.607 175.798 176.300 0.175 0.000 1.022 69 D CA 1.897 55.977 54.000 0.132 0.000 1.003 69 D CB -0.561 40.309 40.800 0.117 0.000 1.073 69 D HN 0.840 nan 8.370 nan 0.000 0.438 70 E N -1.796 118.533 120.200 0.214 0.000 2.368 70 E HA 0.454 4.805 4.350 0.002 0.000 0.267 70 E C -1.248 175.527 176.600 0.292 0.000 1.216 70 E CA -1.063 55.492 56.400 0.257 0.000 0.891 70 E CB 0.823 30.689 29.700 0.277 0.000 1.524 70 E HN -0.018 nan 8.360 nan 0.000 0.445 71 F N 1.780 121.757 119.950 0.045 0.000 2.617 71 F HA 0.423 4.951 4.527 0.001 0.000 0.325 71 F C -2.725 172.890 175.800 -0.308 0.000 1.179 71 F CA -2.273 55.643 58.000 -0.140 0.000 0.965 71 F CB 2.116 41.005 39.000 -0.185 0.000 1.232 71 F HN 0.158 nan 8.300 nan 0.000 0.461 72 P HA 0.174 nan 4.420 nan 0.000 0.265 72 P C -1.143 175.933 177.300 -0.373 0.000 1.222 72 P CA 0.091 62.513 63.100 -1.129 0.000 0.767 72 P CB 1.427 32.430 31.700 -1.161 0.000 0.801 73 L N 5.994 127.307 121.223 0.150 0.000 2.617 73 L HA 0.208 4.549 4.340 0.002 0.000 0.259 73 L C -0.413 176.715 176.870 0.431 0.000 0.995 73 L CA -0.788 54.203 54.840 0.252 0.000 0.899 73 L CB 1.047 43.172 42.059 0.111 0.000 1.181 73 L HN 0.127 nan 8.230 nan 0.000 0.437 74 L N 3.122 124.498 121.223 0.257 0.000 2.811 74 L HA -0.110 4.231 4.340 0.002 0.000 0.304 74 L C 1.508 178.553 176.870 0.291 0.000 1.227 74 L CA 1.667 56.630 54.840 0.206 0.000 0.880 74 L CB -0.270 41.781 42.059 -0.014 0.000 1.169 74 L HN 0.896 nan 8.230 nan 0.000 0.498 75 T N -2.894 111.756 114.554 0.160 0.000 2.971 75 T HA -0.002 4.349 4.350 0.002 0.000 0.252 75 T C 1.214 175.978 174.700 0.106 0.000 1.022 75 T CA 0.359 62.485 62.100 0.044 0.000 0.980 75 T CB 0.084 68.887 68.868 -0.109 0.000 1.044 75 T HN 0.511 nan 8.240 nan 0.000 0.501 76 T N 1.734 116.396 114.554 0.182 0.000 3.215 76 T HA 0.297 4.648 4.350 0.002 0.000 0.254 76 T C 0.106 174.901 174.700 0.159 0.000 1.149 76 T CA 0.155 62.400 62.100 0.242 0.000 1.042 76 T CB -0.348 68.634 68.868 0.189 0.000 0.966 76 T HN 0.530 nan 8.240 nan 0.000 0.534 77 K N 0.720 121.202 120.400 0.137 0.000 2.712 77 K HA 0.203 4.524 4.320 0.002 0.000 0.274 77 K C -1.235 175.446 176.600 0.136 0.000 1.025 77 K CA -0.783 55.573 56.287 0.115 0.000 0.904 77 K CB 1.404 33.972 32.500 0.114 0.000 1.392 77 K HN 0.006 nan 8.250 nan 0.000 0.392 78 R N 2.372 122.951 120.500 0.131 0.000 2.643 78 R HA 0.338 4.679 4.340 0.002 0.000 0.270 78 R C -1.057 175.403 176.300 0.267 0.000 1.061 78 R CA -0.277 55.959 56.100 0.226 0.000 1.107 78 R CB 0.814 31.220 30.300 0.177 0.000 0.999 78 R HN 0.290 nan 8.270 nan 0.000 0.460 79 V N 5.435 125.556 119.914 0.345 0.000 2.448 79 V HA 0.162 4.283 4.120 0.002 0.000 0.295 79 V C -0.235 176.032 176.094 0.288 0.000 1.025 79 V CA -0.682 61.773 62.300 0.257 0.000 0.859 79 V CB 1.296 33.212 31.823 0.154 0.000 0.988 79 V HN 0.684 nan 8.190 nan 0.000 0.431 80 F N 6.030 126.051 119.950 0.119 0.000 2.626 80 F HA 0.057 4.585 4.527 0.002 0.000 0.368 80 F C 1.101 176.867 175.800 -0.057 0.000 1.227 80 F CA -0.740 57.311 58.000 0.085 0.000 1.302 80 F CB -0.369 38.719 39.000 0.147 0.000 1.733 80 F HN 0.828 nan 8.300 nan 0.000 0.672 81 W N 3.236 124.369 121.300 -0.278 0.000 2.325 81 W HA -0.321 4.340 4.660 0.002 0.000 0.299 81 W C 1.778 177.937 176.519 -0.601 0.000 1.215 81 W CA 1.936 58.981 57.345 -0.500 0.000 1.244 81 W CB -0.183 29.024 29.460 -0.423 0.000 1.140 81 W HN 0.443 nan 8.180 nan 0.000 0.523 82 K N 0.682 120.864 120.400 -0.364 0.000 2.113 82 K HA -0.133 4.188 4.320 0.002 0.000 0.208 82 K C 2.264 178.360 176.600 -0.840 0.000 1.047 82 K CA 2.432 58.454 56.287 -0.442 0.000 0.928 82 K CB -1.072 31.330 32.500 -0.164 0.000 0.716 82 K HN 0.115 nan 8.250 nan 0.000 0.446 83 G N -0.069 107.866 108.800 -1.441 0.000 2.424 83 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 83 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 83 G C 1.518 175.925 174.900 -0.821 0.000 1.202 83 G CA 0.862 45.333 45.100 -1.049 0.000 0.793 83 G HN 0.167 nan 8.290 nan 0.000 0.534 84 V N 1.127 120.279 119.914 -1.271 0.000 2.250 84 V HA -0.224 3.897 4.120 0.002 0.000 0.253 84 V C 2.733 178.220 176.094 -1.012 0.000 1.065 84 V CA 1.834 63.332 62.300 -1.335 0.000 1.039 84 V CB -0.624 30.338 31.823 -1.434 0.000 0.647 84 V HN 0.284 nan 8.190 nan 0.000 0.446 85 L N -0.068 120.428 121.223 -1.213 0.000 2.005 85 L HA -0.104 4.237 4.340 0.002 0.000 0.207 85 L C 2.615 179.132 176.870 -0.588 0.000 1.072 85 L CA 2.023 56.262 54.840 -1.000 0.000 0.744 85 L CB -1.287 40.136 42.059 -1.060 0.000 0.895 85 L HN 0.411 nan 8.230 nan 0.000 0.433 86 E N -0.289 119.615 120.200 -0.495 0.000 2.333 86 E HA -0.241 4.110 4.350 0.002 0.000 0.198 86 E C 1.859 178.295 176.600 -0.273 0.000 1.007 86 E CA 0.787 57.003 56.400 -0.306 0.000 0.845 86 E CB 0.216 29.755 29.700 -0.269 0.000 0.766 86 E HN 0.632 nan 8.360 nan 0.000 0.507 87 E N 0.247 120.228 120.200 -0.364 0.000 2.057 87 E HA -0.076 4.275 4.350 0.002 0.000 0.190 87 E C 2.121 178.372 176.600 -0.583 0.000 0.969 87 E CA -0.001 56.154 56.400 -0.408 0.000 0.812 87 E CB -0.008 29.500 29.700 -0.321 0.000 0.777 87 E HN 0.046 nan 8.360 nan 0.000 0.455 88 L N 1.248 122.192 121.223 -0.466 0.000 2.129 88 L HA -0.136 4.205 4.340 0.002 0.000 0.212 88 L C 2.143 178.922 176.870 -0.152 0.000 1.087 88 L CA 1.275 55.956 54.840 -0.266 0.000 0.757 88 L CB -0.146 41.755 42.059 -0.263 0.000 0.896 88 L HN 0.281 nan 8.230 nan 0.000 0.434 89 L N -2.330 118.790 121.223 -0.172 0.000 2.592 89 L HA -0.064 4.277 4.340 0.002 0.000 0.227 89 L C 1.563 178.445 176.870 0.020 0.000 1.127 89 L CA -0.001 54.813 54.840 -0.044 0.000 0.884 89 L CB 0.023 42.052 42.059 -0.051 0.000 1.065 89 L HN 0.508 nan 8.230 nan 0.000 0.457 90 W N -1.140 119.981 121.300 -0.299 0.000 2.735 90 W HA 0.086 4.747 4.660 0.001 0.000 0.264 90 W C 1.523 177.921 176.519 -0.202 0.000 1.233 90 W CA 0.263 57.446 57.345 -0.271 0.000 1.408 90 W CB -0.048 29.179 29.460 -0.389 0.000 1.038 90 W HN 0.010 nan 8.180 nan 0.000 0.603 91 F N 0.999 120.769 119.950 -0.300 0.000 2.098 91 F HA -0.080 4.448 4.527 0.001 0.000 0.294 91 F C 2.336 177.913 175.800 -0.371 0.000 1.107 91 F CA 1.282 58.900 58.000 -0.636 0.000 1.234 91 F CB -1.487 36.917 39.000 -0.994 0.000 1.002 91 F HN -0.242 nan 8.300 nan 0.000 0.472 92 I N 0.411 121.020 120.570 0.065 0.000 2.113 92 I HA -0.436 3.735 4.170 0.002 0.000 0.242 92 I C 2.162 178.345 176.117 0.109 0.000 1.057 92 I CA 1.799 63.212 61.300 0.188 0.000 1.314 92 I CB -0.595 37.517 38.000 0.186 0.000 1.022 92 I HN 0.148 nan 8.210 nan 0.000 0.408 93 K N 0.628 121.045 120.400 0.028 0.000 2.442 93 K HA -0.086 4.235 4.320 0.002 0.000 0.199 93 K C 1.257 177.848 176.600 -0.016 0.000 1.044 93 K CA 0.833 57.129 56.287 0.014 0.000 0.941 93 K CB -0.335 32.159 32.500 -0.010 0.000 0.759 93 K HN 0.634 nan 8.250 nan 0.000 0.472 94 G N 1.372 110.136 108.800 -0.061 0.000 2.147 94 G HA2 -0.288 3.673 3.960 0.002 0.000 0.244 94 G HA3 -0.288 3.673 3.960 0.002 0.000 0.244 94 G C 0.039 174.801 174.900 -0.231 0.000 1.005 94 G CA 0.333 45.394 45.100 -0.065 0.000 0.713 94 G HN 0.326 nan 8.290 nan 0.000 0.515 95 S N 0.199 115.635 115.700 -0.439 0.000 2.549 95 S HA 0.552 5.023 4.470 0.002 0.000 0.279 95 S C 1.135 175.265 174.600 -0.784 0.000 1.321 95 S CA 1.139 58.984 58.200 -0.592 0.000 1.054 95 S CB 0.611 63.326 63.200 -0.808 0.000 0.899 95 S HN 1.395 nan 8.310 nan 0.000 0.497 96 T N 1.709 116.054 114.554 -0.349 0.000 3.697 96 T HA 0.387 4.738 4.350 0.002 0.000 0.260 96 T C -0.670 174.064 174.700 0.056 0.000 0.998 96 T CA -0.831 61.145 62.100 -0.208 0.000 1.128 96 T CB -0.613 68.211 68.868 -0.074 0.000 1.082 96 T HN 0.495 nan 8.240 nan 0.000 0.541 97 N N -0.127 118.714 118.700 0.235 0.000 2.397 97 N HA 0.708 5.449 4.740 0.002 0.000 0.291 97 N C 0.848 176.606 175.510 0.413 0.000 1.065 97 N CA -0.177 53.052 53.050 0.299 0.000 0.884 97 N CB 1.847 40.462 38.487 0.213 0.000 1.551 97 N HN 0.208 nan 8.380 nan 0.000 0.487 98 A N 3.489 126.468 122.820 0.265 0.000 1.825 98 A HA -0.104 4.217 4.320 0.002 0.000 0.214 98 A C 1.624 179.265 177.584 0.095 0.000 1.206 98 A CA 1.484 53.619 52.037 0.163 0.000 0.609 98 A CB -0.578 18.523 19.000 0.169 0.000 0.851 98 A HN 0.805 nan 8.150 nan 0.000 0.445 99 K N -0.351 120.113 120.400 0.106 0.000 2.071 99 K HA -0.256 4.065 4.320 0.002 0.000 0.217 99 K C 1.957 178.602 176.600 0.075 0.000 1.054 99 K CA 1.736 58.071 56.287 0.079 0.000 0.937 99 K CB -0.290 32.260 32.500 0.084 0.000 0.719 99 K HN 0.451 nan 8.250 nan 0.000 0.454 100 E N 0.602 120.877 120.200 0.125 0.000 2.267 100 E HA -0.178 4.173 4.350 0.002 0.000 0.197 100 E C 1.750 178.407 176.600 0.094 0.000 0.998 100 E CA 0.899 57.386 56.400 0.145 0.000 0.830 100 E CB 0.084 29.922 29.700 0.229 0.000 0.751 100 E HN 0.162 nan 8.360 nan 0.000 0.491 101 L N -0.032 121.172 121.223 -0.031 0.000 2.470 101 L HA 0.048 4.389 4.340 0.002 0.000 0.219 101 L C 1.859 178.636 176.870 -0.155 0.000 1.071 101 L CA 1.100 55.775 54.840 -0.274 0.000 0.850 101 L CB -0.184 41.320 42.059 -0.926 0.000 1.040 101 L HN -0.053 nan 8.230 nan 0.000 0.475 102 S N -1.856 113.798 115.700 -0.076 0.000 2.701 102 S HA 0.008 4.479 4.470 0.002 0.000 0.220 102 S C 1.595 176.195 174.600 -0.000 0.000 0.954 102 S CA 0.414 58.598 58.200 -0.026 0.000 0.936 102 S CB -0.684 62.516 63.200 -0.001 0.000 0.777 102 S HN 0.542 nan 8.310 nan 0.000 0.518 103 S N -0.609 115.092 115.700 0.002 0.000 2.502 103 S HA 0.368 4.838 4.470 0.002 0.000 0.215 103 S C 0.428 175.037 174.600 0.014 0.000 1.009 103 S CA -0.374 57.837 58.200 0.018 0.000 0.908 103 S CB 0.095 63.314 63.200 0.032 0.000 0.801 103 S HN 0.232 nan 8.310 nan 0.000 0.505 104 K N 1.058 121.457 120.400 -0.002 0.000 2.240 104 K HA 0.695 5.016 4.320 0.002 0.000 0.237 104 K C 1.470 178.074 176.600 0.006 0.000 1.027 104 K CA 0.003 56.288 56.287 -0.004 0.000 0.937 104 K CB -0.228 32.255 32.500 -0.029 0.000 1.171 104 K HN 0.049 nan 8.250 nan 0.000 0.479 105 G N -0.529 108.283 108.800 0.020 0.000 2.501 105 G HA2 -0.078 3.883 3.960 0.002 0.000 0.220 105 G HA3 -0.078 3.883 3.960 0.002 0.000 0.220 105 G C -0.073 174.917 174.900 0.149 0.000 1.114 105 G CA 0.640 45.785 45.100 0.077 0.000 0.757 105 G HN 0.202 nan 8.290 nan 0.000 0.559 106 V N -0.472 119.483 119.914 0.070 0.000 2.532 106 V HA 0.441 4.562 4.120 0.002 0.000 0.295 106 V C 0.290 176.415 176.094 0.052 0.000 1.041 106 V CA -0.682 61.698 62.300 0.133 0.000 0.926 106 V CB 1.870 33.682 31.823 -0.018 0.000 0.992 106 V HN 0.166 nan 8.190 nan 0.000 0.457 107 K N 2.621 123.076 120.400 0.091 0.000 2.619 107 K HA 0.418 4.739 4.320 0.002 0.000 0.201 107 K C 1.012 177.614 176.600 0.004 0.000 1.090 107 K CA -0.159 56.142 56.287 0.024 0.000 1.063 107 K CB 0.695 33.203 32.500 0.014 0.000 0.810 107 K HN 0.543 nan 8.250 nan 0.000 0.506 108 I N -0.131 120.444 120.570 0.008 0.000 2.118 108 I HA -0.272 3.899 4.170 0.002 0.000 0.241 108 I C 1.499 177.478 176.117 -0.229 0.000 1.070 108 I CA 2.015 63.242 61.300 -0.122 0.000 1.327 108 I CB -0.136 37.751 38.000 -0.189 0.000 1.034 108 I HN 0.340 nan 8.210 nan 0.000 0.405 109 W N 1.172 122.388 121.300 -0.141 0.000 2.584 109 W HA -0.072 4.589 4.660 0.001 0.000 0.264 109 W C 2.074 178.550 176.519 -0.072 0.000 1.264 109 W CA 0.332 57.622 57.345 -0.093 0.000 1.306 109 W CB -0.638 28.759 29.460 -0.105 0.000 1.110 109 W HN 0.135 nan 8.180 nan 0.000 0.606 110 D N 0.697 121.160 120.400 0.105 0.000 2.218 110 D HA -0.310 4.331 4.640 0.002 0.000 0.194 110 D C 2.143 178.456 176.300 0.022 0.000 1.007 110 D CA 2.299 56.336 54.000 0.062 0.000 0.879 110 D CB -1.080 39.733 40.800 0.021 0.000 0.918 110 D HN 0.183 nan 8.370 nan 0.000 0.449 111 A N 0.635 123.419 122.820 -0.061 0.000 1.877 111 A HA -0.216 4.105 4.320 0.002 0.000 0.216 111 A C 1.970 179.394 177.584 -0.267 0.000 1.186 111 A CA 1.749 53.687 52.037 -0.166 0.000 0.620 111 A CB -0.881 17.971 19.000 -0.247 0.000 0.822 111 A HN 0.328 nan 8.150 nan 0.000 0.443 112 N N -0.638 117.928 118.700 -0.224 0.000 2.381 112 N HA -0.057 4.684 4.740 0.002 0.000 0.182 112 N C 1.477 177.155 175.510 0.281 0.000 1.025 112 N CA 0.588 53.566 53.050 -0.119 0.000 0.888 112 N CB -0.142 38.444 38.487 0.166 0.000 0.965 112 N HN 0.508 nan 8.380 nan 0.000 0.438 113 G N 0.555 109.481 108.800 0.210 0.000 3.042 113 G HA2 -0.041 3.920 3.960 0.002 0.000 0.212 113 G HA3 -0.041 3.920 3.960 0.002 0.000 0.212 113 G C 0.367 175.377 174.900 0.183 0.000 1.166 113 G CA -0.295 44.941 45.100 0.227 0.000 0.767 113 G HN 0.254 nan 8.290 nan 0.000 0.546 114 S N 0.063 115.853 115.700 0.151 0.000 2.563 114 S HA 0.087 4.558 4.470 0.002 0.000 0.284 114 S C 1.504 176.202 174.600 0.163 0.000 1.331 114 S CA 0.006 58.282 58.200 0.127 0.000 1.047 114 S CB 1.604 64.855 63.200 0.085 0.000 0.859 114 S HN 0.373 nan 8.310 nan 0.000 0.514 115 R N 1.624 122.194 120.500 0.118 0.000 2.091 115 R HA -0.157 4.184 4.340 0.002 0.000 0.238 115 R C 1.150 177.512 176.300 0.103 0.000 1.136 115 R CA 2.349 58.512 56.100 0.104 0.000 0.959 115 R CB -0.726 29.619 30.300 0.076 0.000 0.856 115 R HN 0.813 nan 8.270 nan 0.000 0.437 116 D N -0.828 119.636 120.400 0.108 0.000 2.347 116 D HA -0.091 4.550 4.640 0.002 0.000 0.213 116 D C 1.290 177.668 176.300 0.130 0.000 0.985 116 D CA 0.654 54.711 54.000 0.095 0.000 0.879 116 D CB -0.009 40.839 40.800 0.080 0.000 0.919 116 D HN 0.296 nan 8.370 nan 0.000 0.526 117 F N 1.079 121.030 119.950 0.003 0.000 2.367 117 F HA 0.010 4.538 4.527 0.002 0.000 0.298 117 F C 1.963 177.738 175.800 -0.042 0.000 1.094 117 F CA 0.466 58.456 58.000 -0.016 0.000 1.409 117 F CB 0.234 39.235 39.000 0.002 0.000 1.064 117 F HN -0.164 nan 8.300 nan 0.000 0.528 118 L N -0.451 120.781 121.223 0.015 0.000 2.034 118 L HA -0.139 4.202 4.340 0.002 0.000 0.203 118 L C 2.123 178.933 176.870 -0.101 0.000 1.074 118 L CA 0.866 55.668 54.840 -0.064 0.000 0.748 118 L CB -0.908 41.212 42.059 0.103 0.000 0.905 118 L HN -0.015 nan 8.230 nan 0.000 0.439 119 D N 0.679 121.066 120.400 -0.022 0.000 2.160 119 D HA -0.235 4.405 4.640 0.002 0.000 0.189 119 D C 2.251 178.503 176.300 -0.080 0.000 1.003 119 D CA 2.190 56.177 54.000 -0.021 0.000 0.846 119 D CB -0.407 40.395 40.800 0.004 0.000 0.949 119 D HN 0.359 nan 8.370 nan 0.000 0.446 120 S N -0.138 115.497 115.700 -0.109 0.000 2.500 120 S HA -0.115 4.356 4.470 0.002 0.000 0.239 120 S C 1.681 176.137 174.600 -0.239 0.000 0.989 120 S CA 0.359 58.474 58.200 -0.141 0.000 0.951 120 S CB -0.142 62.988 63.200 -0.117 0.000 0.759 120 S HN 0.154 nan 8.310 nan 0.000 0.523 121 L N 0.840 121.848 121.223 -0.359 0.000 2.607 121 L HA 0.497 4.838 4.340 0.002 0.000 0.228 121 L C 1.556 178.132 176.870 -0.490 0.000 1.123 121 L CA 0.838 55.365 54.840 -0.521 0.000 0.890 121 L CB -0.245 41.325 42.059 -0.816 0.000 1.103 121 L HN 0.498 nan 8.230 nan 0.000 0.468 122 G N -0.604 108.050 108.800 -0.243 0.000 2.279 122 G HA2 -0.302 3.659 3.960 0.002 0.000 0.223 122 G HA3 -0.302 3.659 3.960 0.002 0.000 0.223 122 G C 0.721 175.737 174.900 0.193 0.000 1.015 122 G CA 0.169 45.241 45.100 -0.047 0.000 0.621 122 G HN 0.289 nan 8.290 nan 0.000 0.506 123 F N 2.981 122.891 119.950 -0.067 0.000 2.727 123 F HA 0.219 4.747 4.527 0.002 0.000 0.349 123 F C 2.048 177.837 175.800 -0.019 0.000 1.172 123 F CA -0.001 57.974 58.000 -0.042 0.000 1.355 123 F CB 0.041 39.013 39.000 -0.046 0.000 1.546 123 F HN 0.151 nan 8.300 nan 0.000 0.596 124 S N -0.102 115.691 115.700 0.154 0.000 2.392 124 S HA -0.272 4.199 4.470 0.002 0.000 0.232 124 S C 2.296 176.946 174.600 0.083 0.000 1.041 124 S CA 2.028 60.281 58.200 0.088 0.000 1.026 124 S CB -0.283 62.951 63.200 0.057 0.000 0.845 124 S HN 0.696 nan 8.310 nan 0.000 0.465 125 T N 1.747 116.348 114.554 0.079 0.000 2.523 125 T HA -0.103 4.248 4.350 0.002 0.000 0.253 125 T C 0.498 175.238 174.700 0.067 0.000 1.139 125 T CA 0.540 62.672 62.100 0.054 0.000 1.230 125 T CB -0.557 68.326 68.868 0.025 0.000 0.871 125 T HN 0.368 nan 8.240 nan 0.000 0.396 126 R N 2.514 123.056 120.500 0.070 0.000 3.259 126 R HA -0.093 4.248 4.340 0.002 0.000 0.182 126 R C 0.339 176.696 176.300 0.095 0.000 0.780 126 R CA 0.231 56.384 56.100 0.089 0.000 0.926 126 R CB -0.018 30.360 30.300 0.131 0.000 1.019 126 R HN 0.616 nan 8.270 nan 0.000 0.345 127 E N 2.863 123.114 120.200 0.085 0.000 2.397 127 E HA -0.013 4.338 4.350 0.002 0.000 0.254 127 E C 0.094 176.754 176.600 0.100 0.000 1.231 127 E CA -0.090 56.358 56.400 0.081 0.000 0.954 127 E CB 0.481 30.222 29.700 0.069 0.000 1.024 127 E HN 0.406 nan 8.360 nan 0.000 0.481 128 E N -0.318 119.937 120.200 0.092 0.000 2.417 128 E HA 0.163 4.514 4.350 0.002 0.000 0.261 128 E C 0.552 177.221 176.600 0.115 0.000 1.000 128 E CA 0.652 57.114 56.400 0.103 0.000 0.919 128 E CB 0.341 30.092 29.700 0.085 0.000 0.955 128 E HN 0.776 nan 8.360 nan 0.000 0.455 129 G N 3.825 112.709 108.800 0.140 0.000 2.179 129 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 129 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 129 G C -0.007 175.000 174.900 0.178 0.000 0.990 129 G CA -0.010 45.184 45.100 0.157 0.000 0.646 129 G HN 0.596 nan 8.290 nan 0.000 0.517 130 D N 1.031 121.535 120.400 0.173 0.000 2.483 130 D HA 0.422 5.063 4.640 0.002 0.000 0.220 130 D C 1.772 178.176 176.300 0.173 0.000 1.173 130 D CA -0.432 53.672 54.000 0.173 0.000 0.964 130 D CB -0.280 40.618 40.800 0.164 0.000 1.046 130 D HN 0.256 nan 8.370 nan 0.000 0.517 131 L N 2.740 124.060 121.223 0.163 0.000 2.737 131 L HA 0.188 4.529 4.340 0.002 0.000 0.246 131 L C 1.568 178.427 176.870 -0.018 0.000 1.153 131 L CA 0.004 54.933 54.840 0.147 0.000 0.920 131 L CB -1.349 40.805 42.059 0.158 0.000 1.090 131 L HN 0.569 nan 8.230 nan 0.000 0.430 132 G N 1.675 110.402 108.800 -0.122 0.000 2.682 132 G HA2 -0.267 3.694 3.960 0.002 0.000 0.256 132 G HA3 -0.267 3.694 3.960 0.002 0.000 0.256 132 G C -2.083 172.329 174.900 -0.813 0.000 1.333 132 G CA -0.339 44.411 45.100 -0.585 0.000 0.904 132 G HN 0.260 nan 8.290 nan 0.000 0.569 133 P HA 0.230 nan 4.420 nan 0.000 0.238 133 P C 1.059 178.044 177.300 -0.526 0.000 1.714 133 P CA 0.525 62.994 63.100 -1.051 0.000 0.908 133 P CB -0.715 30.195 31.700 -1.316 0.000 1.893 134 V N -1.915 117.758 119.914 -0.402 0.000 3.906 134 V HA 0.032 4.153 4.120 0.002 0.000 0.265 134 V C 1.732 177.612 176.094 -0.355 0.000 0.910 134 V CA -0.126 61.916 62.300 -0.430 0.000 0.858 134 V CB -1.375 30.166 31.823 -0.470 0.000 1.199 134 V HN 0.016 nan 8.190 nan 0.000 0.390 135 Y N 1.431 121.543 120.300 -0.313 0.000 2.096 135 Y HA -0.178 4.373 4.550 0.002 0.000 0.276 135 Y C 2.718 178.202 175.900 -0.693 0.000 1.209 135 Y CA 2.367 60.125 58.100 -0.570 0.000 1.137 135 Y CB -1.727 35.991 38.460 -1.236 0.000 0.956 135 Y HN 0.748 nan 8.280 nan 0.000 0.506 136 G N -0.674 107.859 108.800 -0.444 0.000 2.604 136 G HA2 -0.339 3.622 3.960 0.002 0.000 0.216 136 G HA3 -0.339 3.622 3.960 0.002 0.000 0.216 136 G C 1.641 176.533 174.900 -0.014 0.000 1.265 136 G CA 1.024 45.926 45.100 -0.330 0.000 0.804 136 G HN 0.415 nan 8.290 nan 0.000 0.579 137 F N 1.362 121.207 119.950 -0.175 0.000 2.082 137 F HA -0.240 4.288 4.527 0.002 0.000 0.298 137 F C 2.857 178.717 175.800 0.100 0.000 1.091 137 F CA 2.324 60.264 58.000 -0.101 0.000 1.230 137 F CB 0.120 38.992 39.000 -0.214 0.000 0.983 137 F HN 0.133 nan 8.300 nan 0.000 0.485 138 Q N -1.497 118.533 119.800 0.383 0.000 2.482 138 Q HA -0.151 4.190 4.340 0.002 0.000 0.209 138 Q C 1.573 177.927 176.000 0.591 0.000 0.961 138 Q CA 0.719 56.797 55.803 0.459 0.000 0.945 138 Q CB -0.523 28.478 28.738 0.437 0.000 1.012 138 Q HN 0.577 nan 8.270 nan 0.000 0.515 139 W N 0.793 122.189 121.300 0.160 0.000 2.588 139 W HA 0.061 4.722 4.660 0.002 0.000 0.277 139 W C 1.618 178.181 176.519 0.072 0.000 1.221 139 W CA 0.317 57.743 57.345 0.135 0.000 1.355 139 W CB 0.419 29.951 29.460 0.120 0.000 1.083 139 W HN 0.068 nan 8.180 nan 0.000 0.581 140 R N -0.814 119.831 120.500 0.242 0.000 2.509 140 R HA 0.169 4.510 4.340 0.002 0.000 0.297 140 R C -0.406 175.534 176.300 -0.600 0.000 0.951 140 R CA 0.337 56.358 56.100 -0.131 0.000 1.103 140 R CB -0.337 29.860 30.300 -0.171 0.000 1.283 140 R HN 0.261 nan 8.270 nan 0.000 0.534 141 H N -0.921 118.088 119.070 -0.100 0.000 3.043 141 H HA 0.193 4.750 4.556 0.002 0.000 0.244 141 H C -0.757 174.499 175.328 -0.120 0.000 1.199 141 H CA -1.075 54.842 56.048 -0.219 0.000 0.956 141 H CB -0.493 28.911 29.762 -0.595 0.000 2.305 141 H HN -0.036 nan 8.280 nan 0.000 0.665 142 F N 2.935 122.913 119.950 0.047 0.000 2.395 142 F HA 0.147 4.675 4.527 0.002 0.000 0.421 142 F C 1.337 177.229 175.800 0.153 0.000 0.942 142 F CA 1.699 59.778 58.000 0.132 0.000 1.107 142 F CB 0.081 39.143 39.000 0.103 0.000 0.895 142 F HN 0.595 nan 8.300 nan 0.000 0.522 143 G N 5.049 113.693 108.800 -0.261 0.000 2.387 143 G HA2 0.105 4.066 3.960 0.002 0.000 0.270 143 G HA3 0.105 4.066 3.960 0.002 0.000 0.270 143 G C -0.055 174.935 174.900 0.150 0.000 0.957 143 G CA 0.058 45.120 45.100 -0.063 0.000 1.352 143 G HN 1.842 nan 8.290 nan 0.000 0.457 144 A N 2.542 125.537 122.820 0.292 0.000 2.806 144 A HA 0.656 4.977 4.320 0.002 0.000 0.266 144 A C 0.806 178.624 177.584 0.391 0.000 0.926 144 A CA 0.726 52.938 52.037 0.292 0.000 1.068 144 A CB 0.294 19.421 19.000 0.211 0.000 1.189 144 A HN 1.300 nan 8.150 nan 0.000 0.481 145 E N 0.301 120.662 120.200 0.268 0.000 2.235 145 E HA -0.251 4.100 4.350 0.002 0.000 0.176 145 E C -0.551 176.227 176.600 0.297 0.000 1.687 145 E CA 0.456 56.974 56.400 0.197 0.000 0.617 145 E CB -0.828 28.941 29.700 0.116 0.000 1.030 145 E HN 0.670 nan 8.360 nan 0.000 0.307 146 Y N 1.819 122.182 120.300 0.105 0.000 2.890 146 Y HA -0.164 4.387 4.550 0.002 0.000 0.341 146 Y C 1.503 177.468 175.900 0.110 0.000 1.269 146 Y CA 1.527 59.644 58.100 0.029 0.000 1.517 146 Y CB 0.510 38.671 38.460 -0.499 0.000 1.314 146 Y HN 0.407 nan 8.280 nan 0.000 0.622 147 R N 1.439 121.696 120.500 -0.405 0.000 2.096 147 R HA 0.249 4.590 4.340 0.002 0.000 0.130 147 R C -0.795 175.170 176.300 -0.558 0.000 1.990 147 R CA 0.321 56.241 56.100 -0.300 0.000 1.660 147 R CB 0.199 30.356 30.300 -0.239 0.000 1.387 147 R HN 0.818 nan 8.270 nan 0.000 0.482 148 D N -0.012 120.074 120.400 -0.525 0.000 2.583 148 D HA 0.037 4.678 4.640 0.002 0.000 0.248 148 D C 0.925 177.148 176.300 -0.127 0.000 1.209 148 D CA -0.481 53.350 54.000 -0.281 0.000 0.848 148 D CB 0.997 41.765 40.800 -0.053 0.000 1.431 148 D HN 0.178 nan 8.370 nan 0.000 0.436 149 M N 0.303 119.972 119.600 0.114 0.000 2.089 149 M HA -0.207 4.274 4.480 0.002 0.000 0.257 149 M C 0.388 176.749 176.300 0.102 0.000 1.071 149 M CA 1.774 57.157 55.300 0.138 0.000 1.096 149 M CB -1.244 31.445 32.600 0.148 0.000 1.330 149 M HN 0.496 nan 8.290 nan 0.000 0.403 150 E N 1.736 121.984 120.200 0.080 0.000 2.136 150 E HA 0.556 4.907 4.350 0.002 0.000 0.246 150 E C -1.085 175.537 176.600 0.037 0.000 1.017 150 E CA -0.470 55.969 56.400 0.064 0.000 0.883 150 E CB 0.489 30.218 29.700 0.048 0.000 1.199 150 E HN 0.240 nan 8.360 nan 0.000 0.447 151 S N 1.492 117.238 115.700 0.077 0.000 2.537 151 S HA 0.139 4.610 4.470 0.002 0.000 0.271 151 S C -1.605 172.937 174.600 -0.095 0.000 1.148 151 S CA -0.997 57.156 58.200 -0.079 0.000 0.868 151 S CB 1.790 64.835 63.200 -0.259 0.000 1.115 151 S HN 0.618 nan 8.310 nan 0.000 0.461 152 D N 0.654 120.930 120.400 -0.207 0.000 2.317 152 D HA 0.344 4.985 4.640 0.002 0.000 0.252 152 D C -0.394 175.710 176.300 -0.326 0.000 1.174 152 D CA 0.193 54.113 54.000 -0.133 0.000 0.866 152 D CB 0.375 41.126 40.800 -0.081 0.000 1.127 152 D HN 0.469 nan 8.370 nan 0.000 0.467 153 Y N 1.440 121.655 120.300 -0.141 0.000 2.467 153 Y HA 0.245 4.796 4.550 0.002 0.000 0.250 153 Y C 1.057 177.019 175.900 0.103 0.000 1.155 153 Y CA -0.432 57.572 58.100 -0.160 0.000 1.249 153 Y CB 0.060 38.149 38.460 -0.619 0.000 1.146 153 Y HN 0.226 nan 8.280 nan 0.000 0.524 154 S N 0.378 116.208 115.700 0.215 0.000 2.561 154 S HA 0.227 4.698 4.470 0.002 0.000 0.294 154 S C 1.506 176.172 174.600 0.110 0.000 1.294 154 S CA 1.205 59.520 58.200 0.192 0.000 1.055 154 S CB 0.201 63.463 63.200 0.103 0.000 0.819 154 S HN 0.854 nan 8.310 nan 0.000 0.503 155 G N 2.506 111.348 108.800 0.070 0.000 2.550 155 G HA2 -0.292 3.669 3.960 0.002 0.000 0.233 155 G HA3 -0.292 3.669 3.960 0.002 0.000 0.233 155 G C 0.022 174.955 174.900 0.054 0.000 1.170 155 G CA 0.330 45.454 45.100 0.039 0.000 0.693 155 G HN 0.676 nan 8.290 nan 0.000 0.512 156 Q N 0.907 120.768 119.800 0.103 0.000 2.394 156 Q HA 0.461 4.802 4.340 0.002 0.000 0.248 156 Q C 1.008 177.088 176.000 0.134 0.000 0.992 156 Q CA 0.486 56.360 55.803 0.119 0.000 0.888 156 Q CB 0.753 29.572 28.738 0.136 0.000 1.257 156 Q HN 1.809 nan 8.270 nan 0.000 0.462 157 G N -0.064 108.805 108.800 0.114 0.000 3.016 157 G HA2 -0.241 3.720 3.960 0.002 0.000 0.518 157 G HA3 -0.241 3.720 3.960 0.002 0.000 0.518 157 G C -0.450 174.483 174.900 0.055 0.000 1.586 157 G CA -0.673 44.494 45.100 0.112 0.000 1.051 157 G HN 0.487 nan 8.290 nan 0.000 0.572 158 V N 1.582 121.555 119.914 0.098 0.000 2.614 158 V HA 0.271 4.392 4.120 0.002 0.000 0.291 158 V C 0.709 176.796 176.094 -0.011 0.000 1.049 158 V CA 0.398 62.727 62.300 0.048 0.000 1.038 158 V CB 1.745 33.615 31.823 0.079 0.000 0.980 158 V HN 0.804 nan 8.190 nan 0.000 0.481 159 D N 3.988 124.346 120.400 -0.071 0.000 2.564 159 D HA 0.143 4.784 4.640 0.002 0.000 0.226 159 D C 1.270 177.550 176.300 -0.033 0.000 1.149 159 D CA -0.306 53.634 54.000 -0.099 0.000 0.994 159 D CB 0.874 41.593 40.800 -0.135 0.000 1.029 159 D HN 0.721 nan 8.370 nan 0.000 0.517 160 Q N 1.137 120.931 119.800 -0.009 0.000 2.291 160 Q HA -0.162 4.179 4.340 0.002 0.000 0.206 160 Q C 1.855 177.828 176.000 -0.046 0.000 0.976 160 Q CA 0.506 56.289 55.803 -0.033 0.000 0.875 160 Q CB 0.023 28.729 28.738 -0.053 0.000 0.927 160 Q HN 0.338 nan 8.270 nan 0.000 0.450 161 L N 1.144 122.348 121.223 -0.032 0.000 2.012 161 L HA -0.236 4.105 4.340 0.002 0.000 0.210 161 L C 2.463 179.330 176.870 -0.004 0.000 1.073 161 L CA 2.146 56.968 54.840 -0.029 0.000 0.748 161 L CB -0.607 41.504 42.059 0.086 0.000 0.891 161 L HN 0.176 nan 8.230 nan 0.000 0.431 162 Q N -0.103 119.699 119.800 0.005 0.000 1.994 162 Q HA -0.203 4.137 4.340 0.002 0.000 0.198 162 Q C 2.283 178.280 176.000 -0.006 0.000 0.976 162 Q CA 1.674 57.480 55.803 0.005 0.000 0.828 162 Q CB -0.543 28.196 28.738 0.002 0.000 0.894 162 Q HN 0.271 nan 8.270 nan 0.000 0.432 163 K N -0.118 120.275 120.400 -0.012 0.000 2.259 163 K HA -0.157 4.164 4.320 0.002 0.000 0.206 163 K C 1.748 178.344 176.600 -0.007 0.000 1.044 163 K CA 1.535 57.815 56.287 -0.012 0.000 0.931 163 K CB -0.396 32.093 32.500 -0.017 0.000 0.726 163 K HN 0.246 nan 8.250 nan 0.000 0.467 164 V N 0.867 120.777 119.914 -0.007 0.000 2.407 164 V HA -0.181 3.940 4.120 0.002 0.000 0.245 164 V C 2.337 178.414 176.094 -0.028 0.000 1.041 164 V CA 1.332 63.633 62.300 0.002 0.000 1.040 164 V CB -0.289 31.551 31.823 0.029 0.000 0.671 164 V HN 0.188 nan 8.190 nan 0.000 0.455 165 I N 0.527 121.075 120.570 -0.035 0.000 2.142 165 I HA -0.207 3.964 4.170 0.002 0.000 0.240 165 I C 2.325 178.427 176.117 -0.025 0.000 1.078 165 I CA 1.632 62.907 61.300 -0.041 0.000 1.343 165 I CB -0.753 37.240 38.000 -0.012 0.000 1.046 165 I HN 0.270 nan 8.210 nan 0.000 0.405 166 D N 1.004 121.396 120.400 -0.012 0.000 2.103 166 D HA -0.187 4.454 4.640 0.002 0.000 0.190 166 D C 2.193 178.487 176.300 -0.011 0.000 0.997 166 D CA 2.048 56.043 54.000 -0.009 0.000 0.833 166 D CB -0.918 39.879 40.800 -0.005 0.000 0.961 166 D HN 0.266 nan 8.370 nan 0.000 0.447 167 T N 0.976 115.526 114.554 -0.008 0.000 2.849 167 T HA -0.090 4.261 4.350 0.002 0.000 0.270 167 T C 2.140 176.836 174.700 -0.007 0.000 1.066 167 T CA 0.607 62.705 62.100 -0.003 0.000 1.130 167 T CB -0.192 68.680 68.868 0.007 0.000 0.864 167 T HN 0.206 nan 8.240 nan 0.000 0.481 168 I N 0.351 120.909 120.570 -0.019 0.000 2.193 168 I HA -0.108 4.063 4.170 0.002 0.000 0.240 168 I C 2.546 178.644 176.117 -0.030 0.000 1.084 168 I CA 1.192 62.474 61.300 -0.030 0.000 1.365 168 I CB -0.295 37.666 38.000 -0.065 0.000 1.064 168 I HN 0.145 nan 8.210 nan 0.000 0.410 169 K N 0.693 121.077 120.400 -0.028 0.000 1.985 169 K HA -0.172 4.149 4.320 0.002 0.000 0.210 169 K C 2.261 178.849 176.600 -0.020 0.000 1.047 169 K CA 2.356 58.629 56.287 -0.023 0.000 0.932 169 K CB -0.472 32.018 32.500 -0.017 0.000 0.716 169 K HN 0.491 nan 8.250 nan 0.000 0.439 170 T N -0.156 114.389 114.554 -0.015 0.000 2.668 170 T HA -0.103 4.248 4.350 0.002 0.000 0.262 170 T C 0.784 175.477 174.700 -0.013 0.000 1.045 170 T CA 1.110 63.203 62.100 -0.012 0.000 1.152 170 T CB -0.333 68.530 68.868 -0.009 0.000 0.864 170 T HN 0.014 nan 8.240 nan 0.000 0.419 171 N N 2.710 121.403 118.700 -0.011 0.000 3.044 171 N HA 0.323 5.064 4.740 0.002 0.000 0.254 171 N C -2.436 173.066 175.510 -0.013 0.000 1.253 171 N CA -1.992 51.052 53.050 -0.009 0.000 0.944 171 N CB 1.473 39.959 38.487 -0.002 0.000 1.217 171 N HN 0.402 nan 8.380 nan 0.000 0.498 172 P HA 0.013 nan 4.420 nan 0.000 0.269 172 P C -0.758 176.508 177.300 -0.057 0.000 1.376 172 P CA 0.705 63.780 63.100 -0.041 0.000 0.775 172 P CB 0.180 31.851 31.700 -0.049 0.000 1.345 173 D N -3.192 117.190 120.400 -0.031 0.000 2.619 173 D HA -0.031 4.610 4.640 0.002 0.000 0.300 173 D C -0.120 176.191 176.300 0.018 0.000 1.502 173 D CA -0.224 53.759 54.000 -0.028 0.000 0.865 173 D CB -1.022 39.757 40.800 -0.036 0.000 1.343 173 D HN 0.028 nan 8.370 nan 0.000 0.447 174 D N 2.172 122.585 120.400 0.022 0.000 2.417 174 D HA -0.003 4.638 4.640 0.002 0.000 0.250 174 D C 0.535 176.869 176.300 0.056 0.000 1.166 174 D CA -0.027 53.992 54.000 0.031 0.000 0.881 174 D CB 0.912 41.725 40.800 0.022 0.000 1.164 174 D HN 0.202 nan 8.370 nan 0.000 0.467 175 R N 3.158 123.690 120.500 0.054 0.000 2.978 175 R HA 0.249 4.590 4.340 0.002 0.000 0.298 175 R C 0.718 177.039 176.300 0.035 0.000 1.296 175 R CA -0.298 55.839 56.100 0.063 0.000 1.181 175 R CB 0.175 30.511 30.300 0.060 0.000 1.348 175 R HN 0.211 nan 8.270 nan 0.000 0.585 176 R N 0.891 121.410 120.500 0.031 0.000 2.629 176 R HA 0.270 4.611 4.340 0.002 0.000 0.386 176 R C -0.294 176.019 176.300 0.022 0.000 1.071 176 R CA -0.395 55.713 56.100 0.012 0.000 1.104 176 R CB 0.710 31.012 30.300 0.003 0.000 1.370 176 R HN 0.137 nan 8.270 nan 0.000 0.574 177 I N 2.291 122.894 120.570 0.055 0.000 2.460 177 I HA 0.116 4.287 4.170 0.002 0.000 0.297 177 I C -0.162 175.994 176.117 0.064 0.000 1.139 177 I CA 0.298 61.657 61.300 0.099 0.000 1.340 177 I CB -0.525 37.592 38.000 0.195 0.000 1.444 177 I HN 0.037 nan 8.210 nan 0.000 0.557 178 I N 6.542 127.127 120.570 0.026 0.000 2.644 178 I HA 0.358 4.529 4.170 0.002 0.000 0.291 178 I C -0.349 175.736 176.117 -0.054 0.000 1.180 178 I CA -0.151 61.132 61.300 -0.029 0.000 1.040 178 I CB 2.477 40.444 38.000 -0.055 0.000 1.255 178 I HN 0.315 nan 8.210 nan 0.000 0.422 179 M N 5.500 125.053 119.600 -0.078 0.000 2.125 179 M HA 0.403 4.884 4.480 0.002 0.000 0.321 179 M C -1.529 174.741 176.300 -0.050 0.000 0.983 179 M CA -0.395 54.831 55.300 -0.123 0.000 0.934 179 M CB 1.595 34.053 32.600 -0.236 0.000 1.542 179 M HN 0.635 nan 8.290 nan 0.000 0.424 180 C N 3.171 122.466 119.300 -0.008 0.000 2.322 180 C HA 0.697 5.158 4.460 0.002 0.000 0.324 180 C C 1.223 176.421 174.990 0.345 0.000 1.249 180 C CA -0.193 58.901 59.018 0.127 0.000 1.453 180 C CB 0.491 28.246 27.740 0.025 0.000 2.145 180 C HN 1.005 nan 8.230 nan 0.000 0.466 181 A N 4.991 128.084 122.820 0.454 0.000 2.132 181 A HA 0.129 4.450 4.320 0.002 0.000 0.213 181 A C 0.912 178.765 177.584 0.448 0.000 1.154 181 A CA -0.068 52.284 52.037 0.525 0.000 0.753 181 A CB -0.086 19.289 19.000 0.624 0.000 0.826 181 A HN 0.891 nan 8.150 nan 0.000 0.469 182 W N 1.590 123.063 121.300 0.289 0.000 2.303 182 W HA 0.259 4.920 4.660 0.002 0.000 0.318 182 W C -0.730 175.961 176.519 0.287 0.000 1.362 182 W CA 0.100 57.578 57.345 0.221 0.000 1.234 182 W CB 0.468 30.036 29.460 0.179 0.000 1.248 182 W HN 0.230 nan 8.180 nan 0.000 0.546 183 N N 7.603 126.102 118.700 -0.335 0.000 2.707 183 N HA 0.182 4.923 4.740 0.002 0.000 0.249 183 N C -2.026 173.268 175.510 -0.360 0.000 1.299 183 N CA -1.593 51.326 53.050 -0.217 0.000 0.769 183 N CB 1.309 39.571 38.487 -0.375 0.000 1.236 183 N HN 0.034 nan 8.380 nan 0.000 0.524 184 P HA -0.221 nan 4.420 nan 0.000 0.219 184 P C 1.167 178.392 177.300 -0.125 0.000 1.149 184 P CA 1.487 64.506 63.100 -0.135 0.000 0.835 184 P CB 0.276 32.018 31.700 0.070 0.000 0.778 185 R N -1.383 119.044 120.500 -0.121 0.000 2.173 185 R HA 0.020 4.361 4.340 0.002 0.000 0.208 185 R C 1.064 177.265 176.300 -0.166 0.000 1.035 185 R CA 1.202 57.237 56.100 -0.108 0.000 1.004 185 R CB -0.609 29.648 30.300 -0.071 0.000 0.917 185 R HN 0.064 nan 8.270 nan 0.000 0.462 186 D N 0.986 121.238 120.400 -0.247 0.000 2.240 186 D HA -0.008 4.633 4.640 0.002 0.000 0.206 186 D C 1.915 178.033 176.300 -0.303 0.000 0.963 186 D CA 0.230 54.049 54.000 -0.301 0.000 0.863 186 D CB 0.041 40.617 40.800 -0.373 0.000 0.973 186 D HN 0.013 nan 8.370 nan 0.000 0.501 187 L N 1.204 122.225 121.223 -0.338 0.000 2.026 187 L HA -0.202 4.139 4.340 0.002 0.000 0.231 187 L C -0.687 176.075 176.870 -0.181 0.000 1.095 187 L CA 2.167 56.813 54.840 -0.323 0.000 0.810 187 L CB -2.453 39.382 42.059 -0.375 0.000 0.909 187 L HN 0.070 nan 8.230 nan 0.000 0.444 188 P HA -0.127 nan 4.420 nan 0.000 0.229 188 P C 1.073 178.428 177.300 0.093 0.000 1.147 188 P CA 1.097 64.177 63.100 -0.032 0.000 0.766 188 P CB -0.070 31.613 31.700 -0.027 0.000 0.775 189 L N -3.930 117.308 121.223 0.026 0.000 3.016 189 L HA 0.259 4.600 4.340 0.002 0.000 0.267 189 L C 0.698 177.621 176.870 0.087 0.000 1.182 189 L CA 0.128 55.038 54.840 0.117 0.000 0.997 189 L CB -0.059 41.813 42.059 -0.312 0.000 1.354 189 L HN -0.100 nan 8.230 nan 0.000 0.569 190 M N -0.050 119.538 119.600 -0.020 0.000 2.264 190 M HA 0.383 4.864 4.480 0.002 0.000 0.352 190 M C 1.112 177.433 176.300 0.035 0.000 1.173 190 M CA -0.288 54.972 55.300 -0.066 0.000 1.075 190 M CB 1.728 34.223 32.600 -0.175 0.000 1.621 190 M HN 0.073 nan 8.290 nan 0.000 0.457 191 A N 3.486 126.375 122.820 0.115 0.000 2.261 191 A HA 0.329 4.650 4.320 0.002 0.000 0.208 191 A C 0.042 177.795 177.584 0.281 0.000 1.223 191 A CA 0.436 52.590 52.037 0.194 0.000 0.833 191 A CB -0.346 18.860 19.000 0.344 0.000 0.830 191 A HN 0.652 nan 8.150 nan 0.000 0.483 192 L N -1.417 119.906 121.223 0.167 0.000 4.057 192 L HA 0.305 4.646 4.340 0.002 0.000 0.264 192 L C -3.155 173.758 176.870 0.070 0.000 1.024 192 L CA -0.883 54.059 54.840 0.171 0.000 1.268 192 L CB 0.939 43.161 42.059 0.272 0.000 2.019 192 L HN -0.134 nan 8.230 nan 0.000 0.637 193 P HA 0.173 nan 4.420 nan 0.000 0.258 193 P C -2.321 175.038 177.300 0.098 0.000 1.187 193 P CA -0.267 62.841 63.100 0.012 0.000 0.767 193 P CB -0.061 31.707 31.700 0.114 0.000 0.770 194 P HA -0.147 nan 4.420 nan 0.000 0.267 194 P C 0.070 177.613 177.300 0.404 0.000 1.175 194 P CA 0.467 63.552 63.100 -0.025 0.000 0.763 194 P CB 0.329 32.008 31.700 -0.035 0.000 0.795 195 C N 4.706 124.285 119.300 0.465 0.000 3.246 195 C HA 0.309 4.770 4.460 0.002 0.000 0.204 195 C C -1.218 174.108 174.990 0.561 0.000 1.879 195 C CA -0.248 59.040 59.018 0.450 0.000 1.318 195 C CB -1.525 26.456 27.740 0.402 0.000 2.288 195 C HN 0.596 nan 8.230 nan 0.000 0.530 196 H N 0.658 120.031 119.070 0.505 0.000 2.941 196 H HA 0.366 4.923 4.556 0.002 0.000 0.291 196 H C 0.539 176.122 175.328 0.425 0.000 1.361 196 H CA 0.150 56.421 56.048 0.372 0.000 1.606 196 H CB -0.031 29.980 29.762 0.415 0.000 1.848 196 H HN 0.322 nan 8.280 nan 0.000 0.601 197 A N 2.932 126.028 122.820 0.459 0.000 1.834 197 A HA 0.054 4.375 4.320 0.002 0.000 0.216 197 A C 0.812 178.602 177.584 0.344 0.000 1.203 197 A CA 2.207 54.495 52.037 0.419 0.000 0.621 197 A CB -0.087 19.114 19.000 0.335 0.000 0.841 197 A HN 0.519 nan 8.150 nan 0.000 0.446 198 L N -5.051 116.314 121.223 0.236 0.000 2.600 198 L HA 0.706 5.047 4.340 0.002 0.000 0.257 198 L C -0.826 176.038 176.870 -0.010 0.000 1.048 198 L CA -1.381 53.523 54.840 0.107 0.000 0.869 198 L CB 1.243 43.328 42.059 0.043 0.000 1.482 198 L HN 0.584 nan 8.230 nan 0.000 0.408 199 C N -0.544 118.683 119.300 -0.122 0.000 2.686 199 C HA 0.822 5.283 4.460 0.002 0.000 0.318 199 C C -0.713 174.071 174.990 -0.344 0.000 1.160 199 C CA -0.466 58.379 59.018 -0.289 0.000 1.396 199 C CB 1.181 28.665 27.740 -0.426 0.000 1.924 199 C HN 1.103 nan 8.230 nan 0.000 0.471 200 Q N 1.636 121.223 119.800 -0.356 0.000 2.331 200 Q HA 0.660 5.001 4.340 0.002 0.000 0.267 200 Q C -1.819 174.002 176.000 -0.297 0.000 1.006 200 Q CA -0.354 55.302 55.803 -0.245 0.000 0.818 200 Q CB 1.238 29.904 28.738 -0.119 0.000 1.276 200 Q HN 0.735 nan 8.270 nan 0.000 0.450 201 F N 3.197 123.183 119.950 0.060 0.000 2.421 201 F HA 0.398 4.926 4.527 0.001 0.000 0.337 201 F C -0.286 175.606 175.800 0.153 0.000 1.105 201 F CA -0.471 57.590 58.000 0.102 0.000 1.049 201 F CB 0.960 40.002 39.000 0.071 0.000 1.139 201 F HN 0.512 nan 8.300 nan 0.000 0.479 202 Y N 1.980 122.414 120.300 0.223 0.000 2.602 202 Y HA 0.831 5.382 4.550 0.002 0.000 0.342 202 Y C -1.752 174.217 175.900 0.115 0.000 1.029 202 Y CA -1.232 56.940 58.100 0.121 0.000 1.080 202 Y CB 1.851 40.351 38.460 0.068 0.000 1.284 202 Y HN 0.303 nan 8.280 nan 0.000 0.485 203 V N 4.287 123.799 119.914 -0.670 0.000 2.752 203 V HA 0.560 4.681 4.120 0.002 0.000 0.302 203 V C -1.554 174.109 176.094 -0.718 0.000 1.133 203 V CA -0.839 61.151 62.300 -0.517 0.000 0.919 203 V CB 1.241 32.937 31.823 -0.212 0.000 1.026 203 V HN 0.689 nan 8.190 nan 0.000 0.429 204 V N 4.688 124.313 119.914 -0.483 0.000 2.733 204 V HA 0.584 4.705 4.120 0.002 0.000 0.306 204 V C -0.004 176.027 176.094 -0.106 0.000 1.084 204 V CA -0.398 61.737 62.300 -0.276 0.000 0.905 204 V CB 2.087 33.813 31.823 -0.162 0.000 1.010 204 V HN 0.999 nan 8.190 nan 0.000 0.424 205 N N 3.557 122.215 118.700 -0.070 0.000 2.735 205 N HA -0.174 4.567 4.740 0.002 0.000 0.248 205 N C 0.468 175.956 175.510 -0.036 0.000 1.083 205 N CA 1.352 54.381 53.050 -0.035 0.000 0.703 205 N CB -1.296 37.186 38.487 -0.008 0.000 1.005 205 N HN 1.065 nan 8.380 nan 0.000 0.550 206 S N -1.945 113.721 115.700 -0.057 0.000 3.698 206 S HA -0.196 4.275 4.470 0.002 0.000 0.338 206 S C -0.241 174.337 174.600 -0.036 0.000 1.089 206 S CA 0.641 58.811 58.200 -0.049 0.000 0.991 206 S CB -0.590 62.589 63.200 -0.035 0.000 0.909 206 S HN 0.448 nan 8.310 nan 0.000 0.485 207 E N 0.940 121.115 120.200 -0.041 0.000 2.376 207 E HA 0.263 4.614 4.350 0.002 0.000 0.236 207 E C -0.181 176.433 176.600 0.024 0.000 0.962 207 E CA -0.722 55.679 56.400 0.002 0.000 0.768 207 E CB 0.954 30.675 29.700 0.034 0.000 1.236 207 E HN 0.382 nan 8.360 nan 0.000 0.431 208 L N 2.471 123.715 121.223 0.034 0.000 2.704 208 L HA 0.030 4.371 4.340 0.002 0.000 0.279 208 L C 0.012 177.004 176.870 0.204 0.000 1.147 208 L CA 0.574 55.465 54.840 0.083 0.000 0.994 208 L CB -0.143 41.932 42.059 0.026 0.000 1.332 208 L HN 0.119 nan 8.230 nan 0.000 0.471 209 S N 3.689 119.562 115.700 0.288 0.000 2.707 209 S HA 0.687 5.158 4.470 0.002 0.000 0.276 209 S C -0.792 174.070 174.600 0.436 0.000 1.179 209 S CA -0.474 57.935 58.200 0.348 0.000 0.992 209 S CB 1.093 64.528 63.200 0.392 0.000 1.030 209 S HN 0.860 nan 8.310 nan 0.000 0.554 210 C N 1.818 121.323 119.300 0.342 0.000 3.006 210 C HA 0.630 5.091 4.460 0.002 0.000 0.359 210 C C -1.334 173.702 174.990 0.078 0.000 1.103 210 C CA -0.448 58.705 59.018 0.226 0.000 1.286 210 C CB 0.917 28.910 27.740 0.422 0.000 1.694 210 C HN 0.965 nan 8.230 nan 0.000 0.511 211 Q N 3.697 123.413 119.800 -0.141 0.000 2.356 211 Q HA 0.801 5.142 4.340 0.002 0.000 0.270 211 Q C -1.699 174.157 176.000 -0.240 0.000 1.058 211 Q CA -0.632 55.024 55.803 -0.245 0.000 0.802 211 Q CB 1.989 30.602 28.738 -0.208 0.000 1.303 211 Q HN 0.818 nan 8.270 nan 0.000 0.444 212 L N 3.228 124.301 121.223 -0.251 0.000 2.333 212 L HA 0.593 4.934 4.340 0.002 0.000 0.269 212 L C -1.995 174.826 176.870 -0.082 0.000 1.010 212 L CA -0.588 54.134 54.840 -0.197 0.000 0.818 212 L CB 1.858 43.797 42.059 -0.200 0.000 1.306 212 L HN 0.763 nan 8.230 nan 0.000 0.430 213 Y N 2.935 123.170 120.300 -0.108 0.000 2.363 213 Y HA 0.466 5.017 4.550 0.001 0.000 0.325 213 Y C -0.778 175.138 175.900 0.027 0.000 0.984 213 Y CA -0.318 57.743 58.100 -0.065 0.000 1.248 213 Y CB 1.067 39.479 38.460 -0.081 0.000 1.116 213 Y HN 0.668 nan 8.280 nan 0.000 0.470 214 Q N 6.430 125.920 119.800 -0.517 0.000 2.325 214 Q HA 0.270 4.611 4.340 0.002 0.000 0.262 214 Q C 0.983 176.743 176.000 -0.401 0.000 0.968 214 Q CA -0.674 55.010 55.803 -0.200 0.000 0.877 214 Q CB 1.119 29.864 28.738 0.012 0.000 1.253 214 Q HN 0.966 nan 8.270 nan 0.000 0.448 215 R N 1.081 121.525 120.500 -0.092 0.000 2.081 215 R HA -0.053 4.288 4.340 0.002 0.000 0.235 215 R C 0.276 176.613 176.300 0.063 0.000 1.131 215 R CA 1.254 57.368 56.100 0.024 0.000 0.960 215 R CB -0.071 30.299 30.300 0.116 0.000 0.856 215 R HN 0.433 nan 8.270 nan 0.000 0.436 216 S N -0.883 114.877 115.700 0.100 0.000 2.536 216 S HA 0.691 5.162 4.470 0.002 0.000 0.271 216 S C -0.648 174.030 174.600 0.130 0.000 1.134 216 S CA -0.401 57.896 58.200 0.162 0.000 0.897 216 S CB 2.399 65.743 63.200 0.239 0.000 1.094 216 S HN 0.441 nan 8.310 nan 0.000 0.473 217 G N 0.704 109.511 108.800 0.010 0.000 2.731 217 G HA2 0.486 4.447 3.960 0.002 0.000 0.298 217 G HA3 0.486 4.447 3.960 0.002 0.000 0.298 217 G C -1.796 172.814 174.900 -0.484 0.000 1.424 217 G CA -0.600 44.444 45.100 -0.095 0.000 1.029 217 G HN 0.711 nan 8.290 nan 0.000 0.518 218 D N 2.744 122.925 120.400 -0.365 0.000 2.344 218 D HA 0.069 4.710 4.640 0.002 0.000 0.253 218 D C 1.386 177.599 176.300 -0.144 0.000 1.255 218 D CA -0.565 53.185 54.000 -0.417 0.000 0.894 218 D CB 1.216 41.921 40.800 -0.158 0.000 1.067 218 D HN 0.162 nan 8.370 nan 0.000 0.492 219 M N 2.866 122.371 119.600 -0.158 0.000 2.703 219 M HA 0.001 4.482 4.480 0.002 0.000 0.253 219 M C 1.218 177.619 176.300 0.167 0.000 1.060 219 M CA 0.695 55.998 55.300 0.005 0.000 1.059 219 M CB -0.039 32.507 32.600 -0.091 0.000 1.399 219 M HN 0.489 nan 8.290 nan 0.000 0.526 220 G N -2.340 106.559 108.800 0.164 0.000 4.956 220 G HA2 0.315 4.276 3.960 0.002 0.000 0.263 220 G HA3 0.315 4.276 3.960 0.002 0.000 0.263 220 G C 0.343 175.363 174.900 0.201 0.000 0.958 220 G CA -0.292 44.955 45.100 0.245 0.000 0.749 220 G HN 0.379 nan 8.290 nan 0.000 0.356 221 L N -0.426 120.895 121.223 0.162 0.000 3.360 221 L HA 0.381 4.722 4.340 0.002 0.000 0.303 221 L C 1.472 178.407 176.870 0.108 0.000 1.218 221 L CA 0.764 55.691 54.840 0.145 0.000 1.059 221 L CB 1.311 43.467 42.059 0.162 0.000 1.468 221 L HN 0.282 nan 8.230 nan 0.000 0.614 222 G N -1.304 107.568 108.800 0.119 0.000 3.732 222 G HA2 -0.036 3.925 3.960 0.002 0.000 0.165 222 G HA3 -0.036 3.925 3.960 0.002 0.000 0.165 222 G C 0.835 175.837 174.900 0.171 0.000 1.337 222 G CA 0.446 45.604 45.100 0.097 0.000 0.830 222 G HN -0.156 nan 8.290 nan 0.000 0.771 223 V N 2.204 122.234 119.914 0.194 0.000 2.313 223 V HA -0.149 3.972 4.120 0.002 0.000 0.253 223 V C 0.239 176.480 176.094 0.245 0.000 1.070 223 V CA 3.018 65.487 62.300 0.281 0.000 1.057 223 V CB -0.763 31.283 31.823 0.371 0.000 0.653 223 V HN 0.264 nan 8.190 nan 0.000 0.450 224 P HA -0.163 nan 4.420 nan 0.000 0.217 224 P C 1.699 179.060 177.300 0.102 0.000 1.150 224 P CA 1.388 64.506 63.100 0.030 0.000 0.832 224 P CB -0.140 31.526 31.700 -0.057 0.000 0.787 225 F N 0.037 119.989 119.950 0.004 0.000 2.293 225 F HA -0.161 4.367 4.527 0.002 0.000 0.300 225 F C 1.553 177.311 175.800 -0.071 0.000 1.086 225 F CA 1.246 59.232 58.000 -0.023 0.000 1.375 225 F CB -0.262 38.746 39.000 0.015 0.000 1.045 225 F HN -0.094 nan 8.300 nan 0.000 0.516 226 N N 0.698 119.587 118.700 0.314 0.000 2.132 226 N HA -0.081 4.660 4.740 0.002 0.000 0.187 226 N C 1.881 177.416 175.510 0.041 0.000 1.038 226 N CA 1.370 54.541 53.050 0.203 0.000 0.846 226 N CB -0.133 38.491 38.487 0.228 0.000 1.012 226 N HN 0.160 nan 8.380 nan 0.000 0.429 227 I N 1.395 121.947 120.570 -0.031 0.000 2.181 227 I HA -0.346 3.825 4.170 0.002 0.000 0.247 227 I C 2.295 178.212 176.117 -0.333 0.000 1.081 227 I CA 1.272 62.496 61.300 -0.127 0.000 1.340 227 I CB -0.371 37.531 38.000 -0.163 0.000 1.036 227 I HN 0.239 nan 8.210 nan 0.000 0.417 228 A N -1.044 121.627 122.820 -0.249 0.000 2.016 228 A HA -0.140 4.181 4.320 0.002 0.000 0.217 228 A C 2.416 179.818 177.584 -0.303 0.000 1.162 228 A CA 1.684 53.580 52.037 -0.236 0.000 0.662 228 A CB -0.423 18.538 19.000 -0.065 0.000 0.812 228 A HN 0.355 nan 8.150 nan 0.000 0.450 229 S N -2.068 113.425 115.700 -0.345 0.000 2.461 229 S HA 0.015 4.486 4.470 0.002 0.000 0.228 229 S C 0.410 174.674 174.600 -0.560 0.000 1.005 229 S CA 0.373 58.301 58.200 -0.454 0.000 0.942 229 S CB -0.280 62.721 63.200 -0.330 0.000 0.776 229 S HN 0.557 nan 8.310 nan 0.000 0.514 230 Y N 0.642 120.719 120.300 -0.371 0.000 2.833 230 Y HA 0.607 5.157 4.550 0.001 0.000 0.339 230 Y C 0.856 176.199 175.900 -0.928 0.000 1.032 230 Y CA -0.250 57.560 58.100 -0.483 0.000 1.450 230 Y CB 0.130 38.395 38.460 -0.325 0.000 1.296 230 Y HN 0.289 nan 8.280 nan 0.000 0.535 231 A N -1.246 121.226 122.820 -0.581 0.000 2.377 231 A HA 0.102 4.423 4.320 0.002 0.000 0.174 231 A C 1.230 178.604 177.584 -0.350 0.000 1.663 231 A CA 0.029 51.677 52.037 -0.649 0.000 1.219 231 A CB -0.272 18.029 19.000 -1.166 0.000 1.499 231 A HN 0.355 nan 8.150 nan 0.000 0.481 232 L N -0.505 120.581 121.223 -0.228 0.000 2.179 232 L HA 0.176 4.517 4.340 0.002 0.000 0.208 232 L C 1.841 178.635 176.870 -0.126 0.000 1.096 232 L CA 1.568 56.307 54.840 -0.169 0.000 0.779 232 L CB -0.236 41.582 42.059 -0.402 0.000 0.922 232 L HN 0.315 nan 8.230 nan 0.000 0.443 233 L N -1.181 119.991 121.223 -0.085 0.000 2.313 233 L HA -0.022 4.319 4.340 0.002 0.000 0.214 233 L C 2.128 179.075 176.870 0.128 0.000 1.119 233 L CA 1.615 56.481 54.840 0.043 0.000 0.809 233 L CB -0.711 41.447 42.059 0.165 0.000 0.933 233 L HN 0.232 nan 8.230 nan 0.000 0.449 234 T N -1.959 112.702 114.554 0.178 0.000 3.023 234 T HA -0.094 4.257 4.350 0.002 0.000 0.266 234 T C 1.564 176.447 174.700 0.305 0.000 1.093 234 T CA 1.099 63.354 62.100 0.258 0.000 1.129 234 T CB -0.172 68.871 68.868 0.293 0.000 0.899 234 T HN 0.341 nan 8.240 nan 0.000 0.491 235 Y N 0.718 121.042 120.300 0.039 0.000 2.262 235 Y HA 0.190 4.741 4.550 0.002 0.000 0.295 235 Y C 2.233 178.146 175.900 0.022 0.000 1.121 235 Y CA 0.193 58.343 58.100 0.083 0.000 1.144 235 Y CB -0.110 38.442 38.460 0.154 0.000 1.043 235 Y HN 0.059 nan 8.280 nan 0.000 0.528 236 M N 0.020 119.631 119.600 0.019 0.000 2.763 236 M HA -0.154 4.327 4.480 0.002 0.000 0.244 236 M C 0.493 176.783 176.300 -0.018 0.000 1.065 236 M CA 0.967 56.075 55.300 -0.320 0.000 1.070 236 M CB 0.036 32.295 32.600 -0.568 0.000 1.494 236 M HN 0.361 nan 8.290 nan 0.000 0.546 237 I N -1.678 118.916 120.570 0.040 0.000 4.398 237 I HA 0.138 4.309 4.170 0.002 0.000 0.310 237 I C 2.201 178.331 176.117 0.020 0.000 1.232 237 I CA 0.556 61.851 61.300 -0.007 0.000 1.312 237 I CB -1.028 36.851 38.000 -0.201 0.000 1.347 237 I HN 0.078 nan 8.210 nan 0.000 0.454 238 A N -0.145 122.700 122.820 0.041 0.000 2.119 238 A HA -0.163 4.158 4.320 0.002 0.000 0.217 238 A C 1.273 178.906 177.584 0.081 0.000 1.153 238 A CA 1.021 53.070 52.037 0.020 0.000 0.692 238 A CB -1.005 17.981 19.000 -0.022 0.000 0.799 238 A HN 0.581 nan 8.150 nan 0.000 0.458 239 H N -1.854 117.246 119.070 0.050 0.000 2.360 239 H HA 0.643 5.200 4.556 0.002 0.000 0.233 239 H C -0.023 175.409 175.328 0.174 0.000 1.473 239 H CA -0.394 55.718 56.048 0.107 0.000 1.352 239 H CB -0.048 29.821 29.762 0.179 0.000 1.493 239 H HN 0.198 nan 8.280 nan 0.000 0.533 240 I N 2.373 123.099 120.570 0.260 0.000 3.067 240 I HA -0.172 3.999 4.170 0.002 0.000 0.376 240 I C 0.651 176.818 176.117 0.084 0.000 0.746 240 I CA 0.944 62.368 61.300 0.208 0.000 0.925 240 I CB -0.123 38.039 38.000 0.270 0.000 3.648 240 I HN 0.592 nan 8.210 nan 0.000 0.977 241 T N -3.155 111.426 114.554 0.045 0.000 3.080 241 T HA 0.350 4.701 4.350 0.002 0.000 0.280 241 T C 1.219 175.910 174.700 -0.015 0.000 0.926 241 T CA 0.605 62.705 62.100 -0.000 0.000 0.883 241 T CB 1.011 69.863 68.868 -0.027 0.000 1.194 241 T HN 0.694 nan 8.240 nan 0.000 0.541 242 G N 1.722 110.513 108.800 -0.015 0.000 2.272 242 G HA2 -0.177 3.784 3.960 0.002 0.000 0.280 242 G HA3 -0.177 3.784 3.960 0.002 0.000 0.280 242 G C -0.290 174.583 174.900 -0.045 0.000 1.067 242 G CA 0.436 45.507 45.100 -0.048 0.000 0.902 242 G HN 0.694 nan 8.290 nan 0.000 0.500 243 L N -1.063 120.138 121.223 -0.036 0.000 2.319 243 L HA 0.629 4.970 4.340 0.002 0.000 0.267 243 L C 0.615 177.460 176.870 -0.042 0.000 1.011 243 L CA -1.166 53.651 54.840 -0.037 0.000 0.818 243 L CB 1.847 43.886 42.059 -0.035 0.000 1.316 243 L HN 0.137 nan 8.230 nan 0.000 0.432 244 K N 3.741 124.119 120.400 -0.036 0.000 2.276 244 K HA 0.315 4.636 4.320 0.002 0.000 0.285 244 K C -2.342 174.247 176.600 -0.018 0.000 1.062 244 K CA -1.643 54.621 56.287 -0.039 0.000 0.918 244 K CB 1.042 33.529 32.500 -0.021 0.000 1.055 244 K HN 0.195 nan 8.250 nan 0.000 0.477 245 P HA -0.022 nan 4.420 nan 0.000 0.264 245 P C -0.346 177.004 177.300 0.083 0.000 1.193 245 P CA 0.126 63.244 63.100 0.030 0.000 0.763 245 P CB 1.452 33.136 31.700 -0.027 0.000 0.810 246 G N 3.537 112.413 108.800 0.126 0.000 2.601 246 G HA2 0.142 4.103 3.960 0.002 0.000 0.214 246 G HA3 0.142 4.103 3.960 0.002 0.000 0.214 246 G C -0.343 174.649 174.900 0.154 0.000 2.067 246 G CA 0.121 45.300 45.100 0.130 0.000 0.774 246 G HN 0.428 nan 8.290 nan 0.000 0.729 247 D N -0.873 119.634 120.400 0.179 0.000 2.350 247 D HA 0.530 5.171 4.640 0.002 0.000 0.238 247 D C -1.715 174.737 176.300 0.255 0.000 0.989 247 D CA -0.305 53.799 54.000 0.173 0.000 0.921 247 D CB 2.684 43.547 40.800 0.104 0.000 1.297 247 D HN 0.050 nan 8.370 nan 0.000 0.490 248 F N 2.312 122.301 119.950 0.065 0.000 2.499 248 F HA 0.354 4.881 4.527 0.001 0.000 0.333 248 F C -1.214 174.602 175.800 0.027 0.000 1.138 248 F CA -0.997 57.041 58.000 0.063 0.000 0.945 248 F CB 0.675 39.718 39.000 0.071 0.000 1.181 248 F HN 0.055 nan 8.300 nan 0.000 0.435 249 I N 5.586 125.772 120.570 -0.641 0.000 2.331 249 I HA 0.229 4.400 4.170 0.002 0.000 0.292 249 I C -0.138 175.471 176.117 -0.846 0.000 0.998 249 I CA -0.331 60.604 61.300 -0.607 0.000 1.267 249 I CB 0.817 38.607 38.000 -0.350 0.000 1.386 249 I HN 0.686 nan 8.210 nan 0.000 0.476 250 H N 4.926 123.567 119.070 -0.716 0.000 2.623 250 H HA 0.379 4.936 4.556 0.002 0.000 0.299 250 H C -0.811 174.324 175.328 -0.322 0.000 1.052 250 H CA -0.230 55.521 56.048 -0.495 0.000 1.231 250 H CB 0.900 30.542 29.762 -0.201 0.000 1.389 250 H HN 0.588 nan 8.280 nan 0.000 0.469 251 T N 6.496 120.879 114.554 -0.284 0.000 2.771 251 T HA 0.340 4.691 4.350 0.002 0.000 0.281 251 T C -0.276 174.110 174.700 -0.522 0.000 0.982 251 T CA -0.526 61.371 62.100 -0.338 0.000 0.978 251 T CB 0.709 69.474 68.868 -0.173 0.000 0.930 251 T HN 0.447 nan 8.240 nan 0.000 0.447 252 L N 2.294 123.200 121.223 -0.528 0.000 2.362 252 L HA 0.600 4.941 4.340 0.002 0.000 0.271 252 L C 1.280 177.892 176.870 -0.429 0.000 1.002 252 L CA -0.645 53.882 54.840 -0.522 0.000 0.818 252 L CB 1.904 43.701 42.059 -0.438 0.000 1.298 252 L HN 0.812 nan 8.230 nan 0.000 0.420 253 G N 0.785 109.362 108.800 -0.372 0.000 2.670 253 G HA2 -0.111 3.850 3.960 0.002 0.000 0.215 253 G HA3 -0.111 3.850 3.960 0.002 0.000 0.215 253 G C 0.038 175.094 174.900 0.260 0.000 1.359 253 G CA 0.087 45.154 45.100 -0.055 0.000 0.897 253 G HN 0.574 nan 8.290 nan 0.000 0.552 254 D N 1.617 122.211 120.400 0.324 0.000 2.380 254 D HA 0.481 5.122 4.640 0.002 0.000 0.230 254 D C -0.212 176.224 176.300 0.226 0.000 1.154 254 D CA -0.298 53.899 54.000 0.329 0.000 0.859 254 D CB 0.861 41.800 40.800 0.233 0.000 1.045 254 D HN 0.235 nan 8.370 nan 0.000 0.495 255 A N 5.724 128.632 122.820 0.148 0.000 2.316 255 A HA 0.420 4.741 4.320 0.002 0.000 0.311 255 A C -0.166 177.460 177.584 0.070 0.000 1.339 255 A CA -0.500 51.550 52.037 0.022 0.000 0.960 255 A CB 0.156 19.147 19.000 -0.015 0.000 1.152 255 A HN 0.724 nan 8.150 nan 0.000 0.547 256 H N 0.906 119.966 119.070 -0.015 0.000 2.928 256 H HA 0.786 5.343 4.556 0.002 0.000 0.371 256 H C -1.234 174.054 175.328 -0.065 0.000 1.186 256 H CA -1.102 54.922 56.048 -0.040 0.000 1.134 256 H CB 1.662 31.386 29.762 -0.063 0.000 1.824 256 H HN 0.650 nan 8.280 nan 0.000 0.554 257 I N -1.167 119.443 120.570 0.067 0.000 2.686 257 I HA 0.395 4.566 4.170 0.002 0.000 0.295 257 I C -1.298 174.873 176.117 0.090 0.000 1.114 257 I CA -1.248 60.072 61.300 0.034 0.000 1.038 257 I CB 2.466 40.498 38.000 0.054 0.000 1.238 257 I HN 0.484 nan 8.210 nan 0.000 0.420 258 Y N 4.211 124.532 120.300 0.035 0.000 2.526 258 Y HA 0.150 4.701 4.550 0.002 0.000 0.330 258 Y C 1.540 177.420 175.900 -0.032 0.000 1.156 258 Y CA -0.595 57.458 58.100 -0.077 0.000 1.419 258 Y CB 1.183 39.416 38.460 -0.378 0.000 1.250 258 Y HN 0.598 nan 8.280 nan 0.000 0.540 259 L N 2.382 123.704 121.223 0.165 0.000 2.129 259 L HA -0.320 4.021 4.340 0.002 0.000 0.212 259 L C 1.492 178.410 176.870 0.080 0.000 1.087 259 L CA 1.168 56.062 54.840 0.091 0.000 0.757 259 L CB -0.349 41.741 42.059 0.052 0.000 0.896 259 L HN 0.707 nan 8.230 nan 0.000 0.434 260 N N -0.998 117.733 118.700 0.051 0.000 2.354 260 N HA -0.112 4.629 4.740 0.002 0.000 0.179 260 N C 1.529 177.166 175.510 0.210 0.000 1.021 260 N CA 1.022 54.113 53.050 0.068 0.000 0.887 260 N CB -0.278 38.198 38.487 -0.018 0.000 0.974 260 N HN 0.502 nan 8.380 nan 0.000 0.437 261 H N -0.320 118.821 119.070 0.117 0.000 2.539 261 H HA 0.221 4.778 4.556 0.002 0.000 0.267 261 H C 1.566 176.946 175.328 0.087 0.000 0.982 261 H CA -0.354 55.762 56.048 0.114 0.000 1.146 261 H CB 0.430 30.298 29.762 0.176 0.000 1.382 261 H HN 0.129 nan 8.280 nan 0.000 0.577 262 I N 0.943 121.627 120.570 0.189 0.000 2.069 262 I HA -0.316 3.855 4.170 0.002 0.000 0.237 262 I C 2.602 178.770 176.117 0.085 0.000 1.053 262 I CA 1.354 62.724 61.300 0.115 0.000 1.311 262 I CB -0.061 37.986 38.000 0.079 0.000 1.030 262 I HN 0.247 nan 8.210 nan 0.000 0.398 263 E N 0.979 121.222 120.200 0.071 0.000 2.048 263 E HA -0.210 4.141 4.350 0.002 0.000 0.202 263 E C -0.616 176.007 176.600 0.038 0.000 1.021 263 E CA 2.093 58.520 56.400 0.046 0.000 0.825 263 E CB -1.487 28.236 29.700 0.037 0.000 0.756 263 E HN 0.365 nan 8.360 nan 0.000 0.454 264 P HA -0.161 nan 4.420 nan 0.000 0.219 264 P C 1.364 178.681 177.300 0.027 0.000 1.146 264 P CA 1.216 64.326 63.100 0.017 0.000 0.808 264 P CB 0.006 31.700 31.700 -0.010 0.000 0.779 265 L N -0.520 120.733 121.223 0.051 0.000 2.127 265 L HA -0.001 4.340 4.340 0.002 0.000 0.203 265 L C 2.606 179.500 176.870 0.039 0.000 1.080 265 L CA 1.172 56.047 54.840 0.057 0.000 0.768 265 L CB -0.682 41.422 42.059 0.076 0.000 0.924 265 L HN -0.110 nan 8.230 nan 0.000 0.444 266 K N -0.035 120.385 120.400 0.033 0.000 2.281 266 K HA -0.175 4.146 4.320 0.002 0.000 0.203 266 K C 1.774 178.382 176.600 0.013 0.000 1.046 266 K CA 1.126 57.426 56.287 0.022 0.000 0.938 266 K CB 0.008 32.520 32.500 0.020 0.000 0.737 266 K HN 0.181 nan 8.250 nan 0.000 0.458 267 I N 0.365 120.941 120.570 0.009 0.000 2.731 267 I HA -0.127 4.044 4.170 0.002 0.000 0.260 267 I C 2.162 178.267 176.117 -0.020 0.000 1.138 267 I CA 0.974 62.270 61.300 -0.008 0.000 1.461 267 I CB -0.065 37.928 38.000 -0.012 0.000 1.128 267 I HN 0.062 nan 8.210 nan 0.000 0.438 268 Q N 0.091 119.891 119.800 -0.001 0.000 2.515 268 Q HA -0.084 4.257 4.340 0.002 0.000 0.212 268 Q C 1.610 177.624 176.000 0.024 0.000 0.970 268 Q CA 0.630 56.434 55.803 0.002 0.000 0.941 268 Q CB 0.174 28.944 28.738 0.052 0.000 0.998 268 Q HN 0.335 nan 8.270 nan 0.000 0.518 269 L N -0.257 120.979 121.223 0.022 0.000 2.513 269 L HA 0.057 4.398 4.340 0.002 0.000 0.222 269 L C 1.698 178.580 176.870 0.021 0.000 1.096 269 L CA 0.778 55.640 54.840 0.036 0.000 0.857 269 L CB 0.376 42.454 42.059 0.032 0.000 1.026 269 L HN 0.071 nan 8.230 nan 0.000 0.469 270 Q N -0.328 119.468 119.800 -0.007 0.000 2.331 270 Q HA 0.092 4.433 4.340 0.002 0.000 0.203 270 Q C 0.359 176.342 176.000 -0.028 0.000 0.944 270 Q CA 0.450 56.245 55.803 -0.013 0.000 0.892 270 Q CB 0.177 28.901 28.738 -0.025 0.000 0.983 270 Q HN 0.279 nan 8.270 nan 0.000 0.482 271 R N 1.396 121.853 120.500 -0.071 0.000 2.590 271 R HA 0.073 4.414 4.340 0.002 0.000 0.274 271 R C -0.427 175.894 176.300 0.036 0.000 1.061 271 R CA 0.138 56.166 56.100 -0.120 0.000 1.081 271 R CB 0.413 30.474 30.300 -0.398 0.000 0.984 271 R HN 0.054 nan 8.270 nan 0.000 0.448 272 E N 4.873 125.139 120.200 0.109 0.000 2.081 272 E HA 0.186 4.537 4.350 0.002 0.000 0.281 272 E C -1.998 174.675 176.600 0.121 0.000 0.986 272 E CA -2.142 54.318 56.400 0.100 0.000 0.796 272 E CB 0.913 30.645 29.700 0.052 0.000 1.085 272 E HN 0.399 nan 8.360 nan 0.000 0.398 273 P HA -0.029 nan 4.420 nan 0.000 0.267 273 P C -0.219 176.931 177.300 -0.250 0.000 1.195 273 P CA 0.294 63.385 63.100 -0.015 0.000 0.773 273 P CB 1.010 32.797 31.700 0.144 0.000 0.837 274 R N 1.479 121.790 120.500 -0.316 0.000 2.902 274 R HA 0.485 4.826 4.340 0.002 0.000 0.258 274 R C -2.111 173.955 176.300 -0.390 0.000 1.071 274 R CA -2.322 53.567 56.100 -0.351 0.000 1.024 274 R CB 0.564 30.681 30.300 -0.306 0.000 1.184 274 R HN 0.403 nan 8.270 nan 0.000 0.492 275 P HA -0.143 nan 4.420 nan 0.000 0.261 275 P C -0.863 176.428 177.300 -0.016 0.000 1.165 275 P CA 0.711 63.750 63.100 -0.102 0.000 0.759 275 P CB 0.230 31.907 31.700 -0.037 0.000 0.772 276 F N 5.668 125.745 119.950 0.211 0.000 2.466 276 F HA 0.164 4.691 4.527 0.001 0.000 0.363 276 F C -1.059 174.822 175.800 0.135 0.000 1.109 276 F CA -2.185 55.924 58.000 0.182 0.000 1.161 276 F CB -0.044 39.052 39.000 0.160 0.000 1.117 276 F HN 0.222 nan 8.300 nan 0.000 0.539 277 P HA -0.071 nan 4.420 nan 0.000 0.257 277 P C -0.381 176.977 177.300 0.096 0.000 1.227 277 P CA -0.230 62.941 63.100 0.118 0.000 0.981 277 P CB -0.092 31.620 31.700 0.019 0.000 1.044 278 K N 3.575 124.063 120.400 0.148 0.000 2.550 278 K HA 0.008 4.329 4.320 0.002 0.000 0.280 278 K C -0.169 176.489 176.600 0.098 0.000 0.987 278 K CA -0.419 55.982 56.287 0.189 0.000 1.048 278 K CB 0.148 32.754 32.500 0.177 0.000 0.879 278 K HN 0.207 nan 8.250 nan 0.000 0.491 279 L N 2.858 124.185 121.223 0.173 0.000 2.375 279 L HA 0.327 4.668 4.340 0.002 0.000 0.271 279 L C -0.439 176.568 176.870 0.228 0.000 1.107 279 L CA 0.011 54.878 54.840 0.045 0.000 0.806 279 L CB 0.950 42.957 42.059 -0.087 0.000 1.146 279 L HN 0.727 nan 8.230 nan 0.000 0.447 280 R N 5.650 126.253 120.500 0.171 0.000 2.483 280 R HA 0.444 4.785 4.340 0.002 0.000 0.303 280 R C -0.932 175.475 176.300 0.178 0.000 0.987 280 R CA -0.776 55.428 56.100 0.173 0.000 0.881 280 R CB 1.415 31.770 30.300 0.092 0.000 1.177 280 R HN 0.617 nan 8.270 nan 0.000 0.451 281 I N 3.316 124.005 120.570 0.197 0.000 2.260 281 I HA 0.036 4.207 4.170 0.002 0.000 0.297 281 I C 1.034 177.185 176.117 0.057 0.000 1.143 281 I CA -0.100 61.255 61.300 0.093 0.000 1.271 281 I CB -0.280 37.827 38.000 0.179 0.000 1.461 281 I HN 0.499 nan 8.210 nan 0.000 0.530 282 L N 5.631 126.837 121.223 -0.029 0.000 1.933 282 L HA -0.179 4.162 4.340 0.002 0.000 0.220 282 L C 2.103 178.964 176.870 -0.014 0.000 1.078 282 L CA 2.095 56.923 54.840 -0.019 0.000 0.773 282 L CB -1.414 40.619 42.059 -0.044 0.000 0.890 282 L HN 0.773 nan 8.230 nan 0.000 0.434 283 R N 0.360 120.822 120.500 -0.063 0.000 2.879 283 R HA 0.242 4.583 4.340 0.002 0.000 0.219 283 R C 0.043 176.341 176.300 -0.003 0.000 1.167 283 R CA -0.401 55.669 56.100 -0.051 0.000 1.062 283 R CB -0.006 30.238 30.300 -0.094 0.000 1.093 283 R HN -0.119 nan 8.270 nan 0.000 0.510 284 K N -0.243 120.141 120.400 -0.026 0.000 2.378 284 K HA 0.399 4.720 4.320 0.002 0.000 0.252 284 K C -1.681 174.881 176.600 -0.063 0.000 0.931 284 K CA -0.902 55.412 56.287 0.044 0.000 0.794 284 K CB 2.091 34.591 32.500 0.001 0.000 1.181 284 K HN 0.503 nan 8.250 nan 0.000 0.425 285 V N 3.716 123.607 119.914 -0.038 0.000 2.547 285 V HA 0.405 4.526 4.120 0.002 0.000 0.299 285 V C 1.064 177.073 176.094 -0.142 0.000 1.040 285 V CA -0.798 61.312 62.300 -0.316 0.000 0.913 285 V CB 1.578 32.786 31.823 -1.026 0.000 0.992 285 V HN 0.808 nan 8.190 nan 0.000 0.449 286 E N 2.087 122.199 120.200 -0.147 0.000 2.546 286 E HA 0.100 4.451 4.350 0.002 0.000 0.307 286 E C 0.312 176.900 176.600 -0.019 0.000 0.688 286 E CA 0.454 56.818 56.400 -0.060 0.000 1.855 286 E CB 0.190 29.858 29.700 -0.053 0.000 1.494 286 E HN 0.596 nan 8.360 nan 0.000 0.550 287 K N 0.275 120.675 120.400 0.000 0.000 2.488 287 K HA 0.205 4.526 4.320 0.002 0.000 0.255 287 K C 1.387 178.061 176.600 0.123 0.000 1.036 287 K CA -0.043 56.279 56.287 0.059 0.000 0.990 287 K CB 0.332 32.865 32.500 0.055 0.000 1.304 287 K HN 0.156 nan 8.250 nan 0.000 0.505 288 I N 0.848 121.539 120.570 0.203 0.000 2.584 288 I HA -0.149 4.022 4.170 0.002 0.000 0.255 288 I C 0.211 176.529 176.117 0.336 0.000 1.145 288 I CA 0.997 62.518 61.300 0.369 0.000 1.462 288 I CB 0.114 38.276 38.000 0.270 0.000 1.102 288 I HN 0.552 nan 8.210 nan 0.000 0.433 289 D N 0.353 120.874 120.400 0.200 0.000 2.378 289 D HA -0.138 4.503 4.640 0.002 0.000 0.227 289 D C 1.293 177.676 176.300 0.139 0.000 1.012 289 D CA 0.471 54.570 54.000 0.165 0.000 0.905 289 D CB -0.366 40.506 40.800 0.119 0.000 0.895 289 D HN 0.348 nan 8.370 nan 0.000 0.532 290 D N -0.104 120.367 120.400 0.119 0.000 2.197 290 D HA -0.011 4.630 4.640 0.002 0.000 0.212 290 D C 0.404 176.734 176.300 0.051 0.000 0.963 290 D CA -0.015 54.002 54.000 0.027 0.000 0.864 290 D CB -0.239 40.512 40.800 -0.082 0.000 1.009 290 D HN 0.125 nan 8.370 nan 0.000 0.479 291 F N 1.486 121.458 119.950 0.037 0.000 2.517 291 F HA -0.120 4.408 4.527 0.001 0.000 0.398 291 F C 1.073 176.926 175.800 0.089 0.000 1.005 291 F CA 0.873 58.904 58.000 0.052 0.000 1.221 291 F CB 0.252 39.347 39.000 0.159 0.000 0.936 291 F HN -0.338 nan 8.300 nan 0.000 0.557 292 K N 1.564 122.123 120.400 0.265 0.000 2.443 292 K HA 0.666 4.987 4.320 0.002 0.000 0.251 292 K C 0.424 177.226 176.600 0.337 0.000 0.972 292 K CA -0.135 56.281 56.287 0.214 0.000 0.833 292 K CB 1.715 34.269 32.500 0.090 0.000 1.317 292 K HN 0.362 nan 8.250 nan 0.000 0.441 293 A N 1.131 124.132 122.820 0.302 0.000 1.978 293 A HA -0.135 4.186 4.320 0.002 0.000 0.220 293 A C 0.668 178.449 177.584 0.329 0.000 1.170 293 A CA 1.607 53.872 52.037 0.381 0.000 0.636 293 A CB -0.520 18.578 19.000 0.162 0.000 0.810 293 A HN 0.735 nan 8.150 nan 0.000 0.448 294 E N 0.621 120.909 120.200 0.147 0.000 2.401 294 E HA 0.060 4.411 4.350 0.002 0.000 0.203 294 E C -0.358 176.214 176.600 -0.046 0.000 1.229 294 E CA 0.842 57.275 56.400 0.056 0.000 1.000 294 E CB -0.454 29.261 29.700 0.025 0.000 1.052 294 E HN 0.720 nan 8.360 nan 0.000 0.497 295 D N -1.604 118.694 120.400 -0.171 0.000 2.525 295 D HA 0.140 4.781 4.640 0.002 0.000 0.231 295 D C -0.523 175.443 176.300 -0.557 0.000 1.216 295 D CA -0.091 53.624 54.000 -0.474 0.000 0.813 295 D CB 0.420 40.788 40.800 -0.720 0.000 1.108 295 D HN 0.031 nan 8.370 nan 0.000 0.524 296 F N 0.891 120.891 119.950 0.084 0.000 2.650 296 F HA 0.660 5.188 4.527 0.001 0.000 0.320 296 F C -0.535 175.268 175.800 0.006 0.000 1.091 296 F CA -1.382 56.657 58.000 0.065 0.000 0.962 296 F CB 1.218 40.283 39.000 0.108 0.000 1.363 296 F HN -0.293 nan 8.300 nan 0.000 0.482 297 Q N 0.727 120.597 119.800 0.116 0.000 2.527 297 Q HA 0.626 4.967 4.340 0.002 0.000 0.280 297 Q C -1.959 173.859 176.000 -0.305 0.000 0.977 297 Q CA -1.022 54.721 55.803 -0.100 0.000 0.837 297 Q CB 2.529 31.238 28.738 -0.047 0.000 1.454 297 Q HN 0.766 nan 8.270 nan 0.000 0.387 298 I N -0.611 119.665 120.570 -0.490 0.000 2.291 298 I HA 0.429 4.600 4.170 0.002 0.000 0.290 298 I C -0.577 175.401 176.117 -0.231 0.000 1.050 298 I CA -0.523 60.461 61.300 -0.527 0.000 1.245 298 I CB 0.935 38.441 38.000 -0.824 0.000 1.405 298 I HN 0.522 nan 8.210 nan 0.000 0.478 299 E N 5.712 125.832 120.200 -0.133 0.000 2.014 299 E HA 0.426 4.777 4.350 0.002 0.000 0.275 299 E C 0.747 177.343 176.600 -0.007 0.000 0.997 299 E CA -0.217 56.153 56.400 -0.049 0.000 0.804 299 E CB 1.129 30.818 29.700 -0.019 0.000 1.090 299 E HN 1.086 nan 8.360 nan 0.000 0.401 300 G N 3.076 111.878 108.800 0.003 0.000 2.159 300 G HA2 -0.276 3.685 3.960 0.002 0.000 0.170 300 G HA3 -0.276 3.685 3.960 0.002 0.000 0.170 300 G C -0.339 174.590 174.900 0.049 0.000 1.007 300 G CA -0.693 44.417 45.100 0.016 0.000 0.672 300 G HN 0.538 nan 8.290 nan 0.000 0.507 301 Y N 2.229 122.465 120.300 -0.107 0.000 2.784 301 Y HA 0.432 4.983 4.550 0.001 0.000 0.355 301 Y C 0.232 176.071 175.900 -0.103 0.000 1.198 301 Y CA -0.674 57.359 58.100 -0.112 0.000 1.588 301 Y CB -0.215 38.147 38.460 -0.164 0.000 1.220 301 Y HN 0.150 nan 8.280 nan 0.000 0.517 302 N N 8.587 127.121 118.700 -0.278 0.000 3.044 302 N HA 0.291 5.032 4.740 0.002 0.000 0.254 302 N C -2.481 172.730 175.510 -0.499 0.000 1.253 302 N CA -1.489 51.351 53.050 -0.351 0.000 0.944 302 N CB 0.781 39.119 38.487 -0.247 0.000 1.217 302 N HN 0.386 nan 8.380 nan 0.000 0.498 303 P HA 0.001 nan 4.420 nan 0.000 0.302 303 P C -0.275 176.821 177.300 -0.340 0.000 1.301 303 P CA 0.412 63.197 63.100 -0.526 0.000 0.770 303 P CB 0.558 31.948 31.700 -0.517 0.000 1.458 304 H N -1.981 116.996 119.070 -0.155 0.000 2.908 304 H HA 0.338 4.895 4.556 0.002 0.000 0.350 304 H C -1.689 173.596 175.328 -0.072 0.000 1.217 304 H CA -1.496 54.496 56.048 -0.094 0.000 1.168 304 H CB 0.982 30.710 29.762 -0.057 0.000 1.891 304 H HN 0.296 nan 8.280 nan 0.000 0.566 305 P HA 0.089 nan 4.420 nan 0.000 0.323 305 P C -0.387 176.934 177.300 0.035 0.000 1.435 305 P CA 0.392 63.520 63.100 0.048 0.000 0.853 305 P CB 0.442 32.165 31.700 0.038 0.000 2.066 306 T N 0.000 114.562 114.554 0.013 0.000 3.816 306 T HA 0.000 4.351 4.350 0.002 0.000 0.228 306 T CA 0.000 62.102 62.100 0.004 0.000 1.349 306 T CB 0.000 68.871 68.868 0.004 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658