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 2iur_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG 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 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.006 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.302 30.300 0.003 0.000 0.687 74 E N 0.556 120.760 120.200 0.007 0.000 2.336 74 E HA 0.550 4.903 4.350 0.004 0.000 0.267 74 E C -1.500 175.108 176.600 0.013 0.000 0.906 74 E CA -0.995 55.410 56.400 0.009 0.000 0.781 74 E CB 3.373 33.077 29.700 0.006 0.000 1.261 74 E HN -0.104 nan 8.360 nan 0.000 0.436 75 V N 2.285 122.210 119.914 0.019 0.000 2.623 75 V HA 0.192 4.315 4.120 0.004 0.000 0.304 75 V C -0.941 175.174 176.094 0.036 0.000 1.054 75 V CA -0.855 61.460 62.300 0.025 0.000 0.882 75 V CB 1.730 33.569 31.823 0.027 0.000 1.002 75 V HN 0.514 nan 8.190 nan 0.000 0.424 76 L N 5.722 126.967 121.223 0.036 0.000 2.418 76 L HA 0.622 4.965 4.340 0.004 0.000 0.274 76 L C 0.535 177.449 176.870 0.073 0.000 1.135 76 L CA 0.986 55.856 54.840 0.049 0.000 0.870 76 L CB 0.934 43.017 42.059 0.039 0.000 1.154 76 L HN 0.956 nan 8.230 nan 0.000 0.462 77 T N 1.878 116.508 114.554 0.127 0.000 2.908 77 T HA 0.896 5.248 4.350 0.004 0.000 0.290 77 T C 0.120 174.948 174.700 0.213 0.000 1.034 77 T CA -0.277 61.918 62.100 0.159 0.000 1.010 77 T CB 1.630 70.625 68.868 0.211 0.000 1.068 77 T HN 0.740 nan 8.240 nan 0.000 0.481 78 G N -1.023 107.820 108.800 0.072 0.000 2.971 78 G HA2 0.599 4.562 3.960 0.004 0.000 0.235 78 G HA3 0.599 4.562 3.960 0.004 0.000 0.235 78 G C 0.821 175.567 174.900 -0.257 0.000 1.351 78 G CA -0.574 44.548 45.100 0.035 0.000 1.039 78 G HN 1.965 nan 8.290 nan 0.000 0.563 79 G N -1.677 107.025 108.800 -0.163 0.000 2.143 79 G HA2 -0.213 3.749 3.960 0.004 0.000 0.249 79 G HA3 -0.213 3.749 3.960 0.004 0.000 0.249 79 G C 0.326 175.073 174.900 -0.254 0.000 0.981 79 G CA 0.452 45.430 45.100 -0.204 0.000 0.665 79 G HN 0.796 nan 8.290 nan 0.000 0.528 80 H N 0.497 119.584 119.070 0.028 0.000 2.505 80 H HA 0.571 5.129 4.556 0.004 0.000 0.351 80 H C 0.474 175.817 175.328 0.025 0.000 1.151 80 H CA 0.437 56.498 56.048 0.021 0.000 1.339 80 H CB 1.425 31.196 29.762 0.016 0.000 1.483 80 H HN 0.215 nan 8.280 nan 0.000 0.558 81 S N 0.565 116.351 115.700 0.143 0.000 2.652 81 S HA 0.166 4.638 4.470 0.004 0.000 0.270 81 S C 0.320 174.958 174.600 0.064 0.000 1.243 81 S CA -0.899 57.351 58.200 0.085 0.000 0.999 81 S CB 1.365 64.599 63.200 0.057 0.000 0.973 81 S HN 0.293 nan 8.310 nan 0.000 0.544 82 V N 2.964 122.898 119.914 0.033 0.000 2.694 82 V HA -0.020 4.103 4.120 0.004 0.000 0.306 82 V C 1.633 177.713 176.094 -0.022 0.000 1.054 82 V CA 0.721 63.015 62.300 -0.009 0.000 1.161 82 V CB 0.848 32.656 31.823 -0.025 0.000 0.916 82 V HN 1.135 nan 8.190 nan 0.000 0.490 83 S N 3.370 119.045 115.700 -0.043 0.000 2.436 83 S HA 0.144 4.616 4.470 0.004 0.000 0.228 83 S C 0.847 175.418 174.600 -0.048 0.000 1.014 83 S CA 0.424 58.599 58.200 -0.041 0.000 0.950 83 S CB 0.035 63.205 63.200 -0.051 0.000 0.784 83 S HN 1.069 nan 8.310 nan 0.000 0.504 84 A N 2.990 125.771 122.820 -0.065 0.000 2.295 84 A HA 0.740 5.062 4.320 0.004 0.000 0.318 84 A C -2.479 175.063 177.584 -0.070 0.000 1.134 84 A CA -2.185 49.810 52.037 -0.070 0.000 0.827 84 A CB 0.387 19.335 19.000 -0.088 0.000 1.136 84 A HN 0.340 nan 8.150 nan 0.000 0.493 85 P HA 0.104 nan 4.420 nan 0.000 0.272 85 P C 0.164 177.405 177.300 -0.098 0.000 1.230 85 P CA -0.067 62.993 63.100 -0.067 0.000 0.788 85 P CB 0.631 32.304 31.700 -0.046 0.000 0.949 86 Q N 0.612 120.321 119.800 -0.153 0.000 2.112 86 Q HA -0.207 4.136 4.340 0.004 0.000 0.206 86 Q C 1.806 177.722 176.000 -0.140 0.000 0.987 86 Q CA 1.662 57.264 55.803 -0.334 0.000 0.858 86 Q CB -0.156 28.272 28.738 -0.517 0.000 0.905 86 Q HN 0.612 nan 8.270 nan 0.000 0.420 87 E N 0.292 120.484 120.200 -0.014 0.000 2.409 87 E HA -0.162 4.191 4.350 0.004 0.000 0.198 87 E C 0.620 177.339 176.600 0.199 0.000 1.024 87 E CA 0.842 57.309 56.400 0.111 0.000 0.861 87 E CB -0.126 29.625 29.700 0.085 0.000 0.788 87 E HN 0.302 nan 8.360 nan 0.000 0.521 88 N N 0.585 119.330 118.700 0.075 0.000 2.280 88 N HA 0.071 4.813 4.740 0.004 0.000 0.192 88 N C -0.088 175.490 175.510 0.114 0.000 1.109 88 N CA 0.087 53.126 53.050 -0.019 0.000 0.855 88 N CB 0.345 38.740 38.487 -0.154 0.000 0.974 88 N HN 0.145 nan 8.380 nan 0.000 0.482 89 R N 0.727 121.318 120.500 0.152 0.000 2.428 89 R HA 0.537 4.879 4.340 0.004 0.000 0.294 89 R C 0.105 176.438 176.300 0.055 0.000 1.000 89 R CA -0.483 55.631 56.100 0.023 0.000 0.960 89 R CB 1.495 31.737 30.300 -0.096 0.000 1.076 89 R HN 0.111 nan 8.270 nan 0.000 0.475 90 I N -1.688 118.775 120.570 -0.178 0.000 2.934 90 I HA 0.505 4.677 4.170 0.004 0.000 0.306 90 I C -1.364 174.449 176.117 -0.508 0.000 1.110 90 I CA -1.318 59.829 61.300 -0.256 0.000 1.019 90 I CB 2.012 39.871 38.000 -0.236 0.000 1.227 90 I HN 0.431 nan 8.210 nan 0.000 0.434 91 Y N 3.091 123.406 120.300 0.025 0.000 2.326 91 Y HA 0.593 5.145 4.550 0.004 0.000 0.331 91 Y C -0.476 175.439 175.900 0.025 0.000 0.962 91 Y CA -0.937 57.185 58.100 0.038 0.000 1.167 91 Y CB 2.119 40.589 38.460 0.016 0.000 1.148 91 Y HN 0.273 nan 8.280 nan 0.000 0.463 92 V N 5.249 125.263 119.914 0.167 0.000 2.347 92 V HA 0.230 4.352 4.120 0.004 0.000 0.280 92 V C -0.063 176.058 176.094 0.044 0.000 1.021 92 V CA -0.734 61.630 62.300 0.106 0.000 0.847 92 V CB 1.149 33.068 31.823 0.159 0.000 0.990 92 V HN 0.698 nan 8.190 nan 0.000 0.444 93 M N 4.906 124.499 119.600 -0.012 0.000 2.201 93 M HA 0.331 4.813 4.480 0.004 0.000 0.345 93 M C -0.363 175.857 176.300 -0.134 0.000 1.352 93 M CA -0.245 55.007 55.300 -0.081 0.000 1.218 93 M CB 0.036 32.582 32.600 -0.089 0.000 1.512 93 M HN 0.575 nan 8.290 nan 0.000 0.447 94 D N 2.266 122.548 120.400 -0.197 0.000 2.380 94 D HA 0.162 4.805 4.640 0.004 0.000 0.230 94 D C 0.873 177.075 176.300 -0.163 0.000 1.154 94 D CA 0.176 54.058 54.000 -0.196 0.000 0.859 94 D CB 1.012 41.616 40.800 -0.327 0.000 1.045 94 D HN 0.741 nan 8.370 nan 0.000 0.495 95 S N 2.214 117.833 115.700 -0.134 0.000 2.423 95 S HA -0.128 4.345 4.470 0.004 0.000 0.231 95 S C 1.087 175.650 174.600 -0.061 0.000 1.014 95 S CA 0.426 58.557 58.200 -0.114 0.000 0.965 95 S CB -0.445 62.703 63.200 -0.087 0.000 0.785 95 S HN 0.505 nan 8.310 nan 0.000 0.495 96 V N 1.783 121.681 119.914 -0.026 0.000 5.830 96 V HA -0.235 3.887 4.120 0.004 0.000 0.274 96 V C 0.791 176.901 176.094 0.026 0.000 0.632 96 V CA 0.973 63.285 62.300 0.020 0.000 0.594 96 V CB -2.949 28.894 31.823 0.033 0.000 0.249 96 V HN 0.607 nan 8.190 nan 0.000 0.697 97 F N 0.941 120.826 119.950 -0.108 0.000 2.161 97 F HA -0.197 4.324 4.527 -0.009 0.000 0.300 97 F C 2.115 177.835 175.800 -0.134 0.000 1.089 97 F CA 2.458 60.385 58.000 -0.122 0.000 1.282 97 F CB 0.062 38.989 39.000 -0.122 0.000 1.010 97 F HN 0.349 nan 8.300 nan 0.000 0.485 98 M N -0.995 118.544 119.600 -0.100 0.000 2.358 98 M HA -0.158 4.325 4.480 0.004 0.000 0.264 98 M C 0.117 175.943 176.300 -0.790 0.000 1.064 98 M CA 1.562 56.640 55.300 -0.370 0.000 1.093 98 M CB -0.944 31.483 32.600 -0.288 0.000 1.401 98 M HN 0.144 nan 8.290 nan 0.000 0.440 99 H N -0.596 118.431 119.070 -0.071 0.000 2.597 99 H HA 0.183 4.742 4.556 0.006 0.000 0.225 99 H C 0.605 175.900 175.328 -0.055 0.000 1.422 99 H CA -0.423 55.594 56.048 -0.051 0.000 1.335 99 H CB 0.276 30.028 29.762 -0.018 0.000 1.783 99 H HN 0.089 nan 8.280 nan 0.000 0.513 100 L N 2.015 123.196 121.223 -0.070 0.000 2.362 100 L HA -0.074 4.268 4.340 0.004 0.000 0.219 100 L C 2.238 179.106 176.870 -0.003 0.000 1.134 100 L CA 1.743 56.506 54.840 -0.128 0.000 0.807 100 L CB -0.361 41.507 42.059 -0.319 0.000 0.927 100 L HN 0.431 nan 8.230 nan 0.000 0.447 101 T N -4.197 110.460 114.554 0.171 0.000 3.113 101 T HA -0.094 4.258 4.350 0.004 0.000 0.263 101 T C 1.232 175.998 174.700 0.110 0.000 1.143 101 T CA 0.794 63.026 62.100 0.221 0.000 1.090 101 T CB -0.278 68.706 68.868 0.193 0.000 0.922 101 T HN 0.485 nan 8.240 nan 0.000 0.521 102 E N 1.942 122.185 120.200 0.073 0.000 3.167 102 E HA 0.225 4.578 4.350 0.004 0.000 0.210 102 E C -0.096 176.512 176.600 0.013 0.000 1.004 102 E CA -0.380 56.051 56.400 0.050 0.000 1.256 102 E CB 0.447 30.182 29.700 0.058 0.000 1.193 102 E HN 0.633 nan 8.360 nan 0.000 0.448 103 S N 1.292 116.973 115.700 -0.031 0.000 2.576 103 S HA 0.237 4.709 4.470 0.004 0.000 0.272 103 S C 0.210 174.760 174.600 -0.083 0.000 1.352 103 S CA -0.442 57.709 58.200 -0.081 0.000 1.021 103 S CB 1.085 64.204 63.200 -0.135 0.000 0.887 103 S HN 0.393 nan 8.310 nan 0.000 0.542 104 R N -0.309 120.110 120.500 -0.135 0.000 2.712 104 R HA 0.470 4.812 4.340 0.004 0.000 0.272 104 R C -2.218 173.958 176.300 -0.206 0.000 1.032 104 R CA -0.894 55.122 56.100 -0.139 0.000 0.874 104 R CB 0.448 30.708 30.300 -0.066 0.000 1.256 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 V N 2.508 122.340 119.914 -0.137 0.000 2.407 105 V HA 0.347 4.469 4.120 0.004 0.000 0.278 105 V C -0.239 175.888 176.094 0.056 0.000 1.037 105 V CA -0.658 61.603 62.300 -0.064 0.000 0.900 105 V CB 0.891 32.706 31.823 -0.013 0.000 0.983 105 V HN 0.566 nan 8.190 nan 0.000 0.459 106 H N 3.045 122.183 119.070 0.112 0.000 2.489 106 H HA 0.510 5.069 4.556 0.006 0.000 0.322 106 H C -0.411 174.907 175.328 -0.017 0.000 1.091 106 H CA -0.710 55.410 56.048 0.121 0.000 1.291 106 H CB 1.813 31.799 29.762 0.373 0.000 1.436 106 H HN 0.404 nan 8.280 nan 0.000 0.480 107 V N 5.533 125.318 119.914 -0.216 0.000 2.370 107 V HA 0.220 4.343 4.120 0.004 0.000 0.279 107 V C -0.453 175.316 176.094 -0.542 0.000 1.029 107 V CA -0.571 61.504 62.300 -0.376 0.000 0.870 107 V CB 0.067 31.674 31.823 -0.359 0.000 0.984 107 V HN 0.607 nan 8.190 nan 0.000 0.451 108 Y N 1.509 121.644 120.300 -0.275 0.000 2.562 108 Y HA 0.446 4.998 4.550 0.003 0.000 0.343 108 Y C 0.214 176.026 175.900 -0.148 0.000 1.025 108 Y CA -0.853 57.149 58.100 -0.164 0.000 1.082 108 Y CB 1.801 40.226 38.460 -0.057 0.000 1.264 108 Y HN 0.545 nan 8.280 nan 0.000 0.478 109 D N 1.493 121.936 120.400 0.072 0.000 2.347 109 D HA 0.006 4.648 4.640 0.004 0.000 0.235 109 D C 0.301 176.618 176.300 0.028 0.000 1.149 109 D CA -0.222 53.773 54.000 -0.009 0.000 0.850 109 D CB 0.645 41.407 40.800 -0.063 0.000 1.061 109 D HN 0.619 nan 8.370 nan 0.000 0.487 110 Y N 1.840 122.156 120.300 0.027 0.000 2.509 110 Y HA -0.061 4.492 4.550 0.004 0.000 0.293 110 Y C 1.954 177.870 175.900 0.028 0.000 1.133 110 Y CA 1.237 59.345 58.100 0.014 0.000 1.283 110 Y CB -0.664 37.806 38.460 0.017 0.000 1.001 110 Y HN 0.290 nan 8.280 nan 0.000 0.555 111 T N -1.516 112.734 114.554 -0.507 0.000 3.023 111 T HA -0.073 4.279 4.350 0.004 0.000 0.266 111 T C 1.017 175.642 174.700 -0.124 0.000 1.093 111 T CA 1.116 63.006 62.100 -0.349 0.000 1.129 111 T CB -0.450 68.179 68.868 -0.398 0.000 0.899 111 T HN 0.623 nan 8.240 nan 0.000 0.491 112 N N -0.442 118.208 118.700 -0.082 0.000 2.036 112 N HA 0.246 4.988 4.740 0.004 0.000 0.228 112 N C 1.308 176.826 175.510 0.013 0.000 1.368 112 N CA 0.342 53.374 53.050 -0.030 0.000 0.846 112 N CB -0.028 38.438 38.487 -0.036 0.000 1.145 112 N HN 0.517 nan 8.380 nan 0.000 0.502 113 G N 0.836 109.662 108.800 0.043 0.000 2.162 113 G HA2 -0.378 3.584 3.960 0.004 0.000 0.260 113 G HA3 -0.378 3.584 3.960 0.004 0.000 0.260 113 G C -0.122 174.926 174.900 0.248 0.000 0.976 113 G CA 0.554 45.716 45.100 0.105 0.000 0.655 113 G HN 0.685 nan 8.290 nan 0.000 0.533 114 K N -0.067 120.433 120.400 0.166 0.000 2.401 114 K HA 0.442 4.765 4.320 0.004 0.000 0.278 114 K C -0.037 176.627 176.600 0.107 0.000 1.018 114 K CA -0.795 55.572 56.287 0.133 0.000 0.981 114 K CB 0.112 32.629 32.500 0.029 0.000 0.933 114 K HN 0.099 nan 8.250 nan 0.000 0.477 115 F N 5.738 125.579 119.950 -0.181 0.000 2.438 115 F HA 0.158 4.687 4.527 0.003 0.000 0.356 115 F C 0.252 175.844 175.800 -0.347 0.000 1.099 115 F CA -0.151 57.492 58.000 -0.594 0.000 1.185 115 F CB 0.507 39.189 39.000 -0.530 0.000 1.115 115 F HN 0.516 nan 8.300 nan 0.000 0.526 116 L N 4.919 125.591 121.223 -0.919 0.000 2.642 116 L HA 0.502 4.845 4.340 0.004 0.000 0.233 116 L C 0.937 177.456 176.870 -0.585 0.000 1.077 116 L CA 0.374 54.889 54.840 -0.542 0.000 0.879 116 L CB -0.041 41.794 42.059 -0.373 0.000 1.151 116 L HN 0.869 nan 8.230 nan 0.000 0.495 117 G N 0.553 108.709 108.800 -1.074 0.000 2.345 117 G HA2 0.364 4.326 3.960 0.004 0.000 0.285 117 G HA3 0.364 4.326 3.960 0.004 0.000 0.285 117 G C -1.565 173.027 174.900 -0.514 0.000 1.297 117 G CA -0.272 44.477 45.100 -0.584 0.000 0.875 117 G HN -0.036 nan 8.290 nan 0.000 0.506 118 M N -1.892 117.642 119.600 -0.110 0.000 2.643 118 M HA 0.770 5.252 4.480 0.004 0.000 0.276 118 M C -1.797 174.493 176.300 -0.016 0.000 1.200 118 M CA -1.085 54.236 55.300 0.035 0.000 0.863 118 M CB 2.136 34.909 32.600 0.289 0.000 1.711 118 M HN 0.721 nan 8.290 nan 0.000 0.492 119 V N 2.074 121.921 119.914 -0.110 0.000 2.443 119 V HA 0.578 4.701 4.120 0.004 0.000 0.293 119 V C -2.321 173.596 176.094 -0.294 0.000 1.021 119 V CA -1.328 60.726 62.300 -0.409 0.000 0.848 119 V CB 1.919 33.315 31.823 -0.712 0.000 0.998 119 V HN 0.715 nan 8.190 nan 0.000 0.424 120 P HA 0.207 nan 4.420 nan 0.000 0.276 120 P C 0.190 177.461 177.300 -0.048 0.000 1.230 120 P CA 0.070 63.148 63.100 -0.035 0.000 0.776 120 P CB 1.058 32.818 31.700 0.101 0.000 0.888 121 T N -0.685 113.844 114.554 -0.043 0.000 3.393 121 T HA 0.537 4.889 4.350 0.004 0.000 0.298 121 T C 0.719 175.372 174.700 -0.078 0.000 1.004 121 T CA 0.249 62.318 62.100 -0.053 0.000 0.956 121 T CB -0.442 68.367 68.868 -0.098 0.000 1.182 121 T HN 0.608 nan 8.240 nan 0.000 0.497 122 A N 1.879 124.675 122.820 -0.040 0.000 5.578 122 A HA -0.172 4.150 4.320 0.004 0.000 0.312 122 A C -0.022 177.554 177.584 -0.014 0.000 1.861 122 A CA 0.818 52.819 52.037 -0.061 0.000 0.719 122 A CB -1.730 17.065 19.000 -0.342 0.000 1.323 122 A HN 1.137 nan 8.150 nan 0.000 0.387 123 F N 2.337 122.193 119.950 -0.157 0.000 2.444 123 F HA 0.485 5.007 4.527 -0.010 0.000 0.360 123 F C 0.963 176.727 175.800 -0.060 0.000 1.106 123 F CA 0.547 58.499 58.000 -0.081 0.000 1.170 123 F CB -0.159 38.814 39.000 -0.046 0.000 1.113 123 F HN 1.004 nan 8.300 nan 0.000 0.521 124 N N 3.715 122.052 118.700 -0.604 0.000 2.696 124 N HA -0.183 4.560 4.740 0.004 0.000 0.256 124 N C -0.149 175.263 175.510 -0.164 0.000 1.031 124 N CA 0.742 53.506 53.050 -0.477 0.000 0.730 124 N CB -0.931 37.148 38.487 -0.680 0.000 0.894 124 N HN 1.001 nan 8.380 nan 0.000 0.544 125 G N 0.806 109.516 108.800 -0.151 0.000 2.544 125 G HA2 0.264 4.226 3.960 0.004 0.000 0.242 125 G HA3 0.264 4.226 3.960 0.004 0.000 0.242 125 G C -0.418 174.414 174.900 -0.114 0.000 1.247 125 G CA -0.227 44.818 45.100 -0.091 0.000 0.840 125 G HN 0.612 nan 8.290 nan 0.000 0.578 126 H N -0.898 118.045 119.070 -0.211 0.000 2.731 126 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 126 H C -0.947 174.331 175.328 -0.082 0.000 1.168 126 H CA -0.650 55.296 56.048 -0.170 0.000 1.181 126 H CB 2.609 32.196 29.762 -0.292 0.000 1.743 126 H HN 0.415 nan 8.280 nan 0.000 0.547 127 V N 1.911 121.977 119.914 0.252 0.000 3.012 127 V HA 0.310 4.433 4.120 0.004 0.000 0.307 127 V C -1.583 174.705 176.094 0.322 0.000 1.166 127 V CA -0.423 62.049 62.300 0.286 0.000 0.974 127 V CB 2.417 34.275 31.823 0.058 0.000 1.040 127 V HN 0.989 nan 8.190 nan 0.000 0.428 128 Q N 3.803 123.733 119.800 0.218 0.000 2.534 128 Q HA 0.788 5.130 4.340 0.004 0.000 0.290 128 Q C -2.147 173.732 176.000 -0.200 0.000 0.991 128 Q CA -0.923 54.870 55.803 -0.017 0.000 0.783 128 Q CB 2.411 31.093 28.738 -0.092 0.000 1.470 128 Q HN 0.487 nan 8.270 nan 0.000 0.406 129 V N 1.752 121.479 119.914 -0.312 0.000 2.532 129 V HA 0.394 4.516 4.120 0.004 0.000 0.295 129 V C 0.238 176.060 176.094 -0.453 0.000 1.041 129 V CA -0.467 61.543 62.300 -0.484 0.000 0.926 129 V CB 1.494 32.974 31.823 -0.572 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.265 118.572 115.700 -0.654 0.000 2.558 130 S HA 0.037 4.509 4.470 0.004 0.000 0.288 130 S C 0.970 175.440 174.600 -0.217 0.000 1.318 130 S CA -0.276 57.635 58.200 -0.482 0.000 1.056 130 S CB 0.244 63.138 63.200 -0.511 0.000 0.853 130 S HN 0.693 nan 8.310 nan 0.000 0.505 131 N N 2.230 120.875 118.700 -0.090 0.000 2.205 131 N HA -0.131 4.612 4.740 0.004 0.000 0.186 131 N C 1.122 176.609 175.510 -0.039 0.000 1.015 131 N CA 1.607 54.627 53.050 -0.050 0.000 0.862 131 N CB -0.541 37.941 38.487 -0.009 0.000 0.986 131 N HN 0.946 nan 8.380 nan 0.000 0.429 132 D N -1.148 119.230 120.400 -0.037 0.000 2.349 132 D HA 0.084 4.726 4.640 0.004 0.000 0.224 132 D C 1.186 177.490 176.300 0.008 0.000 1.029 132 D CA 0.705 54.700 54.000 -0.008 0.000 0.879 132 D CB -0.432 40.368 40.800 0.001 0.000 0.906 132 D HN 0.211 nan 8.370 nan 0.000 0.528 133 G N 0.581 109.357 108.800 -0.040 0.000 2.162 133 G HA2 -0.379 3.583 3.960 0.004 0.000 0.260 133 G HA3 -0.379 3.583 3.960 0.004 0.000 0.260 133 G C 1.061 176.036 174.900 0.127 0.000 0.976 133 G CA 0.582 45.704 45.100 0.036 0.000 0.655 133 G HN 0.476 nan 8.290 nan 0.000 0.533 134 K N -0.788 119.623 120.400 0.018 0.000 2.242 134 K HA 0.141 4.463 4.320 0.004 0.000 0.200 134 K C 0.835 177.441 176.600 0.009 0.000 1.050 134 K CA 0.629 56.941 56.287 0.041 0.000 0.981 134 K CB 0.144 32.657 32.500 0.021 0.000 0.795 134 K HN 0.163 nan 8.250 nan 0.000 0.477 135 K N 0.868 121.202 120.400 -0.111 0.000 2.385 135 K HA 0.427 4.749 4.320 0.004 0.000 0.248 135 K C -0.577 175.827 176.600 -0.327 0.000 0.955 135 K CA -0.582 55.617 56.287 -0.145 0.000 0.816 135 K CB 2.231 34.657 32.500 -0.125 0.000 1.250 135 K HN -0.080 nan 8.250 nan 0.000 0.434 136 I N 2.247 122.723 120.570 -0.157 0.000 2.359 136 I HA 0.308 4.480 4.170 0.004 0.000 0.294 136 I C -0.531 175.596 176.117 0.017 0.000 0.987 136 I CA -0.840 60.336 61.300 -0.208 0.000 1.225 136 I CB 0.731 38.655 38.000 -0.127 0.000 1.366 136 I HN 0.364 nan 8.210 nan 0.000 0.466 137 Y N 3.952 124.303 120.300 0.084 0.000 2.328 137 Y HA 0.449 5.002 4.550 0.003 0.000 0.337 137 Y C 0.727 176.832 175.900 0.342 0.000 1.008 137 Y CA -0.958 57.278 58.100 0.227 0.000 1.129 137 Y CB 1.861 40.411 38.460 0.151 0.000 1.185 137 Y HN 0.507 nan 8.280 nan 0.000 0.476 138 T N 1.286 116.141 114.554 0.503 0.000 2.932 138 T HA 0.682 5.034 4.350 0.004 0.000 0.289 138 T C -0.744 174.027 174.700 0.118 0.000 1.039 138 T CA -1.030 61.236 62.100 0.277 0.000 1.024 138 T CB 2.199 71.141 68.868 0.123 0.000 1.090 138 T HN 0.702 nan 8.240 nan 0.000 0.496 139 M N 2.086 121.533 119.600 -0.254 0.000 2.327 139 M HA 0.606 5.089 4.480 0.004 0.000 0.298 139 M C -1.162 175.023 176.300 -0.193 0.000 1.065 139 M CA -0.137 54.946 55.300 -0.362 0.000 0.916 139 M CB 1.958 33.959 32.600 -0.999 0.000 1.630 139 M HN 1.036 nan 8.290 nan 0.000 0.442 140 T N 1.528 116.019 114.554 -0.105 0.000 2.711 140 T HA 0.621 4.973 4.350 0.004 0.000 0.302 140 T C -1.552 173.074 174.700 -0.123 0.000 1.373 140 T CA -0.323 61.705 62.100 -0.122 0.000 1.000 140 T CB 2.183 70.935 68.868 -0.193 0.000 1.483 140 T HN 0.687 nan 8.240 nan 0.000 0.499 141 T N 2.166 116.632 114.554 -0.146 0.000 2.841 141 T HA 0.670 5.022 4.350 0.004 0.000 0.285 141 T C -1.544 172.994 174.700 -0.269 0.000 0.991 141 T CA -0.228 61.801 62.100 -0.117 0.000 0.966 141 T CB 0.460 69.355 68.868 0.045 0.000 0.962 141 T HN 0.431 nan 8.240 nan 0.000 0.438 142 Y N 1.691 121.951 120.300 -0.066 0.000 2.528 142 Y HA 0.548 5.102 4.550 0.007 0.000 0.335 142 Y C 0.996 176.750 175.900 -0.243 0.000 1.093 142 Y CA -0.969 57.098 58.100 -0.055 0.000 1.134 142 Y CB 1.396 39.837 38.460 -0.031 0.000 1.253 142 Y HN 0.576 nan 8.280 nan 0.000 0.478 143 H N 0.035 119.186 119.070 0.135 0.000 2.865 143 H HA 0.209 4.766 4.556 0.000 0.000 0.372 143 H C -0.006 175.355 175.328 0.056 0.000 1.173 143 H CA -0.656 55.427 56.048 0.059 0.000 1.147 143 H CB 2.116 31.872 29.762 -0.011 0.000 1.805 143 H HN 0.784 nan 8.280 nan 0.000 0.553 144 E N 0.626 120.915 120.200 0.147 0.000 2.118 144 E HA -0.129 4.223 4.350 0.004 0.000 0.195 144 E C 0.548 177.187 176.600 0.066 0.000 0.992 144 E CA 1.004 57.448 56.400 0.074 0.000 0.804 144 E CB 0.355 30.082 29.700 0.045 0.000 0.741 144 E HN 0.204 nan 8.360 nan 0.000 0.458 145 R N -0.388 120.155 120.500 0.072 0.000 2.668 145 R HA 0.280 4.622 4.340 0.004 0.000 0.435 145 R C 0.661 176.978 176.300 0.028 0.000 1.059 145 R CA -0.124 55.999 56.100 0.039 0.000 1.073 145 R CB 0.123 30.431 30.300 0.014 0.000 1.401 145 R HN 0.203 nan 8.270 nan 0.000 0.590 146 I N -0.806 119.808 120.570 0.073 0.000 4.713 146 I HA -0.469 3.703 4.170 0.004 0.000 0.044 146 I C 1.363 177.410 176.117 -0.117 0.000 0.627 146 I CA 2.497 63.822 61.300 0.042 0.000 0.714 146 I CB -1.448 36.572 38.000 0.032 0.000 0.668 146 I HN 0.248 nan 8.210 nan 0.000 0.156 147 T N 0.401 114.873 114.554 -0.136 0.000 3.086 147 T HA 0.337 4.689 4.350 0.004 0.000 0.250 147 T C 0.396 174.965 174.700 -0.219 0.000 1.074 147 T CA 0.303 62.274 62.100 -0.214 0.000 0.988 147 T CB -0.042 68.747 68.868 -0.131 0.000 0.988 147 T HN 0.743 nan 8.240 nan 0.000 0.530 148 R N -0.689 119.715 120.500 -0.159 0.000 2.752 148 R HA 0.673 5.016 4.340 0.004 0.000 0.271 148 R C -0.115 176.168 176.300 -0.029 0.000 1.026 148 R CA -0.595 55.438 56.100 -0.111 0.000 0.901 148 R CB 0.551 30.813 30.300 -0.062 0.000 1.243 148 R HN 0.361 nan 8.270 nan 0.000 0.463 149 G N 0.927 109.733 108.800 0.011 0.000 2.710 149 G HA2 -0.179 3.783 3.960 0.004 0.000 0.668 149 G HA3 -0.179 3.783 3.960 0.004 0.000 0.668 149 G C -1.256 173.725 174.900 0.136 0.000 1.320 149 G CA -0.255 44.882 45.100 0.061 0.000 0.860 149 G HN 0.786 nan 8.290 nan 0.000 0.538 150 K N 0.105 120.562 120.400 0.094 0.000 2.401 150 K HA 0.319 4.642 4.320 0.004 0.000 0.278 150 K C 0.956 177.588 176.600 0.054 0.000 1.018 150 K CA -0.248 56.084 56.287 0.075 0.000 0.981 150 K CB 0.363 32.879 32.500 0.027 0.000 0.933 150 K HN 0.671 nan 8.250 nan 0.000 0.477 151 R N 2.030 122.519 120.500 -0.019 0.000 2.390 151 R HA 0.109 4.451 4.340 0.004 0.000 0.291 151 R C -1.110 175.081 176.300 -0.182 0.000 1.070 151 R CA -0.061 55.841 56.100 -0.330 0.000 1.014 151 R CB 0.787 30.931 30.300 -0.260 0.000 1.007 151 R HN 0.510 nan 8.270 nan 0.000 0.466 152 S N 3.516 119.110 115.700 -0.177 0.000 2.774 152 S HA 0.196 4.669 4.470 0.004 0.000 0.297 152 S C -1.551 173.047 174.600 -0.004 0.000 1.143 152 S CA -0.917 57.258 58.200 -0.042 0.000 1.090 152 S CB 1.342 64.559 63.200 0.028 0.000 1.019 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 D N 2.663 123.043 120.400 -0.033 0.000 2.256 153 D HA 0.517 5.159 4.640 0.004 0.000 0.250 153 D C 0.072 176.387 176.300 0.026 0.000 1.093 153 D CA -0.112 53.877 54.000 -0.017 0.000 0.882 153 D CB 1.521 42.289 40.800 -0.053 0.000 1.185 153 D HN 0.383 nan 8.370 nan 0.000 0.437 154 V N -0.790 119.164 119.914 0.066 0.000 3.114 154 V HA 0.658 4.780 4.120 0.004 0.000 0.308 154 V C -0.706 175.456 176.094 0.114 0.000 1.168 154 V CA -0.917 61.455 62.300 0.119 0.000 1.015 154 V CB 1.915 33.873 31.823 0.224 0.000 1.050 154 V HN 0.185 nan 8.190 nan 0.000 0.433 155 V N 2.257 122.264 119.914 0.155 0.000 2.472 155 V HA 0.546 4.669 4.120 0.004 0.000 0.290 155 V C 0.016 176.276 176.094 0.277 0.000 1.037 155 V CA -0.247 62.178 62.300 0.209 0.000 0.908 155 V CB 1.426 33.377 31.823 0.213 0.000 0.985 155 V HN 1.043 nan 8.190 nan 0.000 0.454 156 E N 2.898 123.332 120.200 0.390 0.000 2.195 156 E HA 0.586 4.938 4.350 0.004 0.000 0.271 156 E C -1.414 175.499 176.600 0.522 0.000 0.923 156 E CA -0.727 55.976 56.400 0.505 0.000 0.790 156 E CB 2.606 32.790 29.700 0.807 0.000 1.155 156 E HN 0.410 nan 8.360 nan 0.000 0.402 157 V N 2.737 122.830 119.914 0.298 0.000 2.370 157 V HA 0.319 4.442 4.120 0.004 0.000 0.283 157 V C -1.014 175.140 176.094 0.100 0.000 1.023 157 V CA -0.714 61.764 62.300 0.295 0.000 0.857 157 V CB 0.291 32.206 31.823 0.152 0.000 0.985 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.824 123.169 121.300 0.075 0.000 2.736 158 W HA 0.473 5.135 4.660 0.004 0.000 0.335 158 W C -0.087 176.440 176.519 0.014 0.000 1.059 158 W CA -0.914 56.459 57.345 0.048 0.000 1.226 158 W CB 1.227 30.751 29.460 0.108 0.000 1.416 158 W HN 0.569 nan 8.180 nan 0.000 0.505 159 D N 1.278 121.796 120.400 0.197 0.000 2.383 159 D HA 0.322 4.965 4.640 0.004 0.000 0.252 159 D C 1.101 177.515 176.300 0.190 0.000 1.166 159 D CA 0.475 54.558 54.000 0.138 0.000 0.879 159 D CB 1.491 42.341 40.800 0.082 0.000 1.164 159 D HN 0.433 nan 8.370 nan 0.000 0.462 160 A N 3.751 126.663 122.820 0.152 0.000 1.930 160 A HA -0.151 4.171 4.320 0.004 0.000 0.217 160 A C 1.658 179.352 177.584 0.183 0.000 1.175 160 A CA 1.237 53.392 52.037 0.197 0.000 0.627 160 A CB -0.143 19.013 19.000 0.261 0.000 0.815 160 A HN 0.653 nan 8.150 nan 0.000 0.443 161 D N -0.753 119.724 120.400 0.128 0.000 2.240 161 D HA 0.003 4.645 4.640 0.004 0.000 0.206 161 D C 1.605 177.959 176.300 0.091 0.000 0.963 161 D CA 0.764 54.816 54.000 0.088 0.000 0.863 161 D CB -0.021 40.812 40.800 0.056 0.000 0.973 161 D HN 0.189 nan 8.370 nan 0.000 0.501 162 K N 0.325 120.789 120.400 0.106 0.000 2.379 162 K HA 0.191 4.514 4.320 0.004 0.000 0.194 162 K C 0.639 177.338 176.600 0.164 0.000 1.031 162 K CA -0.176 56.176 56.287 0.109 0.000 1.037 162 K CB 0.620 33.168 32.500 0.080 0.000 0.824 162 K HN 0.148 nan 8.250 nan 0.000 0.516 163 L N 2.563 123.919 121.223 0.222 0.000 3.739 163 L HA -0.221 4.122 4.340 0.004 0.000 0.442 163 L C -0.300 176.887 176.870 0.529 0.000 1.241 163 L CA 0.744 55.790 54.840 0.343 0.000 0.819 163 L CB -2.219 39.970 42.059 0.217 0.000 1.679 163 L HN 0.221 nan 8.230 nan 0.000 0.889 164 T N -3.155 111.655 114.554 0.428 0.000 2.887 164 T HA 0.588 4.941 4.350 0.004 0.000 0.288 164 T C -0.458 174.094 174.700 -0.247 0.000 1.021 164 T CA -0.800 61.406 62.100 0.177 0.000 1.000 164 T CB 2.296 71.200 68.868 0.059 0.000 1.034 164 T HN 0.143 nan 8.240 nan 0.000 0.467 165 F N 1.680 121.008 119.950 -1.036 0.000 2.484 165 F HA 0.338 4.867 4.527 0.003 0.000 0.360 165 F C 1.039 176.497 175.800 -0.570 0.000 1.101 165 F CA -0.145 57.039 58.000 -1.359 0.000 1.251 165 F CB 0.689 38.977 39.000 -1.187 0.000 1.132 165 F HN 0.840 nan 8.300 nan 0.000 0.570 166 E N 2.998 122.389 120.200 -1.348 0.000 2.357 166 E HA 0.126 4.478 4.350 0.004 0.000 0.202 166 E C -0.431 175.508 176.600 -1.101 0.000 0.855 166 E CA -0.154 55.704 56.400 -0.905 0.000 1.048 166 E CB 0.597 30.037 29.700 -0.433 0.000 1.037 166 E HN 0.479 nan 8.360 nan 0.000 0.499 167 K N 1.062 120.759 120.400 -1.172 0.000 2.542 167 K HA 0.214 4.537 4.320 0.004 0.000 0.259 167 K C -1.853 174.649 176.600 -0.163 0.000 0.932 167 K CA -0.430 55.550 56.287 -0.512 0.000 0.820 167 K CB 2.433 34.803 32.500 -0.216 0.000 1.345 167 K HN -0.094 nan 8.250 nan 0.000 0.432 168 E N 4.705 125.005 120.200 0.166 0.000 2.171 168 E HA 0.377 4.730 4.350 0.004 0.000 0.271 168 E C -1.158 175.529 176.600 0.145 0.000 0.916 168 E CA -0.706 55.857 56.400 0.272 0.000 0.774 168 E CB 1.070 30.955 29.700 0.309 0.000 1.128 168 E HN 0.478 nan 8.360 nan 0.000 0.403 169 I N 3.218 123.873 120.570 0.141 0.000 2.389 169 I HA 0.201 4.373 4.170 0.004 0.000 0.288 169 I C -0.238 175.943 176.117 0.105 0.000 0.999 169 I CA -0.717 60.647 61.300 0.107 0.000 1.129 169 I CB 1.988 40.047 38.000 0.098 0.000 1.288 169 I HN 0.407 nan 8.210 nan 0.000 0.444 170 S N 6.905 122.651 115.700 0.077 0.000 2.548 170 S HA 0.522 4.994 4.470 0.004 0.000 0.277 170 S C -0.115 174.480 174.600 -0.008 0.000 1.315 170 S CA -0.426 57.796 58.200 0.037 0.000 1.050 170 S CB 0.563 63.774 63.200 0.018 0.000 0.918 170 S HN 0.323 nan 8.310 nan 0.000 0.497 171 L N 3.892 125.067 121.223 -0.081 0.000 2.319 171 L HA 0.573 4.916 4.340 0.004 0.000 0.267 171 L C -2.104 174.580 176.870 -0.311 0.000 1.011 171 L CA -2.621 52.058 54.840 -0.268 0.000 0.818 171 L CB 1.128 43.094 42.059 -0.155 0.000 1.316 171 L HN 0.375 nan 8.230 nan 0.000 0.432 172 P HA 0.117 nan 4.420 nan 0.000 0.272 172 P C -2.529 174.671 177.300 -0.166 0.000 1.223 172 P CA -1.398 61.532 63.100 -0.284 0.000 0.784 172 P CB -0.146 31.368 31.700 -0.310 0.000 0.923 173 P HA 0.096 nan 4.420 nan 0.000 0.225 173 P C 0.095 177.378 177.300 -0.029 0.000 1.768 173 P CA 0.264 63.328 63.100 -0.061 0.000 0.943 173 P CB -0.604 31.069 31.700 -0.046 0.000 1.936 174 K N -0.060 120.322 120.400 -0.031 0.000 2.702 174 K HA 0.166 4.488 4.320 0.004 0.000 0.182 174 K C 0.196 176.806 176.600 0.016 0.000 1.167 174 K CA -0.733 55.560 56.287 0.009 0.000 1.128 174 K CB 0.082 32.593 32.500 0.018 0.000 0.838 174 K HN -0.057 nan 8.250 nan 0.000 0.491 175 R N 0.611 121.103 120.500 -0.013 0.000 2.623 175 R HA 0.172 4.515 4.340 0.004 0.000 0.271 175 R C 0.051 176.348 176.300 -0.005 0.000 1.043 175 R CA -0.491 55.592 56.100 -0.028 0.000 1.083 175 R CB 0.389 30.646 30.300 -0.071 0.000 0.974 175 R HN 0.030 nan 8.270 nan 0.000 0.436 176 V N 3.274 123.171 119.914 -0.029 0.000 2.557 176 V HA -0.014 4.108 4.120 0.004 0.000 0.301 176 V C -0.335 175.778 176.094 0.032 0.000 1.026 176 V CA 0.595 62.923 62.300 0.047 0.000 1.137 176 V CB 0.249 32.088 31.823 0.027 0.000 0.917 176 V HN 0.848 nan 8.190 nan 0.000 0.484 177 Q N 5.437 125.329 119.800 0.153 0.000 2.372 177 Q HA 0.707 5.049 4.340 0.004 0.000 0.259 177 Q C 0.103 176.249 176.000 0.244 0.000 0.993 177 Q CA 0.121 56.043 55.803 0.198 0.000 0.854 177 Q CB 1.769 30.672 28.738 0.276 0.000 1.231 177 Q HN 1.061 nan 8.270 nan 0.000 0.462 178 G N 1.356 110.324 108.800 0.280 0.000 2.441 178 G HA2 0.290 4.252 3.960 0.004 0.000 0.294 178 G HA3 0.290 4.252 3.960 0.004 0.000 0.294 178 G C -1.275 173.792 174.900 0.278 0.000 1.393 178 G CA -1.017 44.264 45.100 0.303 0.000 0.796 178 G HN 0.414 nan 8.290 nan 0.000 0.494 179 L N 0.548 121.901 121.223 0.216 0.000 2.473 179 L HA 0.193 4.536 4.340 0.004 0.000 0.268 179 L C 0.494 177.388 176.870 0.040 0.000 1.215 179 L CA -0.580 54.268 54.840 0.014 0.000 0.823 179 L CB 0.367 42.359 42.059 -0.112 0.000 1.099 179 L HN 0.442 nan 8.230 nan 0.000 0.483 180 N N 1.732 120.312 118.700 -0.200 0.000 3.254 180 N HA 0.092 4.834 4.740 0.004 0.000 0.308 180 N C -0.805 174.684 175.510 -0.034 0.000 1.281 180 N CA 0.054 52.989 53.050 -0.191 0.000 1.212 180 N CB -0.135 38.161 38.487 -0.318 0.000 1.478 180 N HN 0.353 nan 8.380 nan 0.000 0.548 181 Y N 0.537 120.945 120.300 0.180 0.000 2.511 181 Y HA -0.045 4.502 4.550 -0.004 0.000 0.332 181 Y C 1.760 177.771 175.900 0.185 0.000 1.177 181 Y CA -0.293 57.932 58.100 0.207 0.000 1.422 181 Y CB 0.769 39.384 38.460 0.258 0.000 1.271 181 Y HN 0.194 nan 8.280 nan 0.000 0.550 182 D N 2.548 123.135 120.400 0.312 0.000 2.133 182 D HA -0.167 4.476 4.640 0.004 0.000 0.195 182 D C 2.099 178.518 176.300 0.198 0.000 0.997 182 D CA 1.729 55.861 54.000 0.221 0.000 0.840 182 D CB -0.424 40.479 40.800 0.172 0.000 0.947 182 D HN 0.889 nan 8.370 nan 0.000 0.452 183 G N -0.124 108.788 108.800 0.186 0.000 2.776 183 G HA2 -0.047 3.915 3.960 0.004 0.000 0.209 183 G HA3 -0.047 3.915 3.960 0.004 0.000 0.209 183 G C 1.427 176.323 174.900 -0.007 0.000 1.145 183 G CA -0.083 45.063 45.100 0.077 0.000 0.791 183 G HN 0.261 nan 8.290 nan 0.000 0.530 184 L N -1.234 120.033 121.223 0.072 0.000 2.492 184 L HA 0.363 4.706 4.340 0.004 0.000 0.223 184 L C 0.142 177.066 176.870 0.089 0.000 1.132 184 L CA 0.140 54.966 54.840 -0.024 0.000 0.850 184 L CB 0.242 42.331 42.059 0.049 0.000 0.966 184 L HN 0.179 nan 8.230 nan 0.000 0.454 185 F N 1.024 120.956 119.950 -0.030 0.000 3.287 185 F HA 0.444 4.974 4.527 0.005 0.000 0.379 185 F C -0.449 175.358 175.800 0.010 0.000 1.268 185 F CA -0.782 57.208 58.000 -0.017 0.000 1.220 185 F CB 0.365 39.397 39.000 0.054 0.000 1.687 185 F HN -0.238 nan 8.300 nan 0.000 0.648 186 R N 2.851 123.209 120.500 -0.238 0.000 3.045 186 R HA 0.613 4.956 4.340 0.004 0.000 0.245 186 R C -1.118 175.023 176.300 -0.264 0.000 1.333 186 R CA -0.842 55.126 56.100 -0.220 0.000 1.036 186 R CB 2.053 32.277 30.300 -0.126 0.000 1.340 186 R HN 0.694 nan 8.270 nan 0.000 0.488 187 Q N -0.712 118.998 119.800 -0.150 0.000 2.462 187 Q HA 0.413 4.755 4.340 0.004 0.000 0.285 187 Q C -0.866 175.124 176.000 -0.017 0.000 1.035 187 Q CA -0.897 54.853 55.803 -0.089 0.000 0.799 187 Q CB 1.705 30.419 28.738 -0.040 0.000 1.452 187 Q HN 0.621 nan 8.270 nan 0.000 0.404 188 T N -0.903 113.680 114.554 0.048 0.000 2.856 188 T HA 0.066 4.418 4.350 0.004 0.000 0.306 188 T C 1.017 175.763 174.700 0.075 0.000 1.062 188 T CA 0.422 62.585 62.100 0.106 0.000 1.083 188 T CB 0.616 69.609 68.868 0.208 0.000 0.984 188 T HN 0.626 nan 8.240 nan 0.000 0.542 189 T N 1.432 116.035 114.554 0.081 0.000 2.759 189 T HA -0.132 4.220 4.350 0.004 0.000 0.269 189 T C 1.547 176.279 174.700 0.053 0.000 1.042 189 T CA 1.740 63.878 62.100 0.063 0.000 1.140 189 T CB -0.559 68.351 68.868 0.071 0.000 0.864 189 T HN 0.939 nan 8.240 nan 0.000 0.455 190 D N 0.471 120.908 120.400 0.063 0.000 2.363 190 D HA 0.160 4.802 4.640 0.004 0.000 0.226 190 D C 1.535 177.844 176.300 0.014 0.000 1.020 190 D CA 0.763 54.788 54.000 0.041 0.000 0.892 190 D CB -0.851 39.978 40.800 0.049 0.000 0.900 190 D HN 0.446 nan 8.370 nan 0.000 0.531 191 G N 0.616 109.428 108.800 0.021 0.000 2.168 191 G HA2 -0.405 3.558 3.960 0.004 0.000 0.263 191 G HA3 -0.405 3.558 3.960 0.004 0.000 0.263 191 G C 1.077 175.942 174.900 -0.060 0.000 0.977 191 G CA 0.626 45.730 45.100 0.008 0.000 0.659 191 G HN 0.477 nan 8.290 nan 0.000 0.533 192 K N -1.227 119.085 120.400 -0.145 0.000 2.305 192 K HA 0.291 4.614 4.320 0.004 0.000 0.199 192 K C 0.132 176.274 176.600 -0.763 0.000 1.047 192 K CA 0.524 56.547 56.287 -0.441 0.000 0.976 192 K CB 0.238 32.416 32.500 -0.535 0.000 0.765 192 K HN 0.397 nan 8.250 nan 0.000 0.474 193 F N 0.491 120.414 119.950 -0.045 0.000 2.540 193 F HA 0.394 4.923 4.527 0.004 0.000 0.317 193 F C 0.025 175.747 175.800 -0.131 0.000 1.104 193 F CA -1.108 56.842 58.000 -0.084 0.000 0.913 193 F CB 1.306 40.272 39.000 -0.058 0.000 1.170 193 F HN -0.273 nan 8.300 nan 0.000 0.450 194 I N 3.556 124.111 120.570 -0.024 0.000 2.395 194 I HA 0.367 4.539 4.170 0.004 0.000 0.289 194 I C -0.765 175.296 176.117 -0.093 0.000 1.023 194 I CA -0.608 60.610 61.300 -0.138 0.000 1.350 194 I CB 1.127 38.987 38.000 -0.234 0.000 1.409 194 I HN 0.222 nan 8.210 nan 0.000 0.507 195 V N 7.471 127.277 119.914 -0.180 0.000 2.443 195 V HA 0.457 4.579 4.120 0.004 0.000 0.293 195 V C -0.374 175.602 176.094 -0.197 0.000 1.021 195 V CA -0.603 61.536 62.300 -0.267 0.000 0.848 195 V CB 1.402 32.896 31.823 -0.548 0.000 0.998 195 V HN 0.534 nan 8.190 nan 0.000 0.424 196 L N 2.309 123.472 121.223 -0.099 0.000 2.350 196 L HA 0.900 5.242 4.340 0.004 0.000 0.260 196 L C -0.613 176.205 176.870 -0.086 0.000 1.015 196 L CA -0.989 53.855 54.840 0.008 0.000 0.821 196 L CB 1.832 44.004 42.059 0.189 0.000 1.370 196 L HN 0.459 nan 8.230 nan 0.000 0.416 197 Q N 1.697 121.405 119.800 -0.153 0.000 2.279 197 Q HA 0.463 4.806 4.340 0.004 0.000 0.256 197 Q C -1.180 174.745 176.000 -0.126 0.000 0.937 197 Q CA 0.201 55.856 55.803 -0.248 0.000 0.933 197 Q CB 0.869 29.258 28.738 -0.582 0.000 1.189 197 Q HN 0.725 nan 8.270 nan 0.000 0.417 198 N N 1.871 120.551 118.700 -0.033 0.000 2.466 198 N HA 0.786 5.528 4.740 0.004 0.000 0.294 198 N C -1.529 174.065 175.510 0.140 0.000 1.129 198 N CA -0.334 52.746 53.050 0.050 0.000 0.931 198 N CB 1.916 40.449 38.487 0.077 0.000 1.193 198 N HN 0.626 nan 8.380 nan 0.000 0.500 199 A N -0.103 122.814 122.820 0.162 0.000 2.456 199 A HA 0.440 4.763 4.320 0.004 0.000 0.288 199 A C 0.249 177.911 177.584 0.130 0.000 1.042 199 A CA -0.554 51.608 52.037 0.209 0.000 0.738 199 A CB 0.609 19.804 19.000 0.325 0.000 1.266 199 A HN 0.616 nan 8.150 nan 0.000 0.407 200 S N 1.723 117.484 115.700 0.101 0.000 2.520 200 S HA 0.207 4.680 4.470 0.004 0.000 0.219 200 S C -0.562 174.072 174.600 0.056 0.000 1.028 200 S CA 0.603 58.845 58.200 0.070 0.000 0.921 200 S CB -0.381 62.853 63.200 0.056 0.000 0.844 200 S HN 0.601 nan 8.310 nan 0.000 0.495 201 P HA 0.509 nan 4.420 nan 0.000 0.275 201 P C 0.255 177.598 177.300 0.073 0.000 1.310 201 P CA -0.023 63.116 63.100 0.064 0.000 0.904 201 P CB 0.093 31.815 31.700 0.036 0.000 1.381 202 A N 1.473 124.332 122.820 0.065 0.000 2.540 202 A HA 0.348 4.670 4.320 0.004 0.000 0.239 202 A C 0.731 178.383 177.584 0.112 0.000 1.061 202 A CA 0.416 52.496 52.037 0.072 0.000 0.758 202 A CB -0.291 18.743 19.000 0.057 0.000 0.991 202 A HN 0.380 nan 8.150 nan 0.000 0.502 203 T N 0.184 114.821 114.554 0.137 0.000 2.875 203 T HA 0.694 5.046 4.350 0.004 0.000 0.284 203 T C -0.030 174.754 174.700 0.140 0.000 0.995 203 T CA 0.123 62.342 62.100 0.198 0.000 1.060 203 T CB 1.019 70.084 68.868 0.329 0.000 0.967 203 T HN 1.753 nan 8.240 nan 0.000 0.476 204 S N 2.017 117.792 115.700 0.124 0.000 2.625 204 S HA 0.677 5.149 4.470 0.004 0.000 0.271 204 S C -1.109 173.533 174.600 0.068 0.000 1.161 204 S CA -1.155 57.102 58.200 0.095 0.000 0.820 204 S CB 0.855 64.111 63.200 0.094 0.000 1.137 204 S HN 0.791 nan 8.310 nan 0.000 0.470 205 I N 1.435 122.041 120.570 0.060 0.000 2.359 205 I HA 0.560 4.732 4.170 0.004 0.000 0.294 205 I C 0.808 176.942 176.117 0.028 0.000 0.987 205 I CA -0.546 60.762 61.300 0.013 0.000 1.225 205 I CB 1.581 39.589 38.000 0.014 0.000 1.366 205 I HN 0.925 nan 8.210 nan 0.000 0.466 206 G N 7.045 115.869 108.800 0.039 0.000 2.367 206 G HA2 0.611 4.574 3.960 0.004 0.000 0.314 206 G HA3 0.611 4.574 3.960 0.004 0.000 0.314 206 G C -0.597 174.248 174.900 -0.091 0.000 1.130 206 G CA -0.352 44.803 45.100 0.091 0.000 0.864 206 G HN 0.338 nan 8.290 nan 0.000 0.486 207 I N 2.051 122.429 120.570 -0.320 0.000 2.406 207 I HA 0.316 4.488 4.170 0.004 0.000 0.290 207 I C -0.367 175.591 176.117 -0.266 0.000 0.999 207 I CA -0.904 60.243 61.300 -0.255 0.000 1.124 207 I CB 1.479 39.312 38.000 -0.277 0.000 1.289 207 I HN 0.049 nan 8.210 nan 0.000 0.441 208 V N 5.117 125.018 119.914 -0.022 0.000 2.448 208 V HA 0.278 4.400 4.120 0.004 0.000 0.295 208 V C -0.099 176.076 176.094 0.135 0.000 1.025 208 V CA -0.672 61.657 62.300 0.048 0.000 0.859 208 V CB 2.163 34.027 31.823 0.068 0.000 0.988 208 V HN 0.634 nan 8.190 nan 0.000 0.431 209 D N 4.019 124.494 120.400 0.125 0.000 2.339 209 D HA 0.182 4.824 4.640 0.004 0.000 0.241 209 D C 0.866 177.110 176.300 -0.093 0.000 1.183 209 D CA -0.007 54.021 54.000 0.047 0.000 0.859 209 D CB 1.971 42.843 40.800 0.121 0.000 1.067 209 D HN 0.248 nan 8.370 nan 0.000 0.484 210 V N 4.546 124.333 119.914 -0.213 0.000 2.358 210 V HA -0.221 3.902 4.120 0.004 0.000 0.246 210 V C 2.482 178.503 176.094 -0.121 0.000 1.047 210 V CA 2.041 64.232 62.300 -0.182 0.000 1.035 210 V CB -0.649 31.048 31.823 -0.209 0.000 0.658 210 V HN 0.703 nan 8.190 nan 0.000 0.452 211 A N -0.246 122.487 122.820 -0.145 0.000 1.908 211 A HA -0.243 4.079 4.320 0.004 0.000 0.218 211 A C 2.282 179.833 177.584 -0.055 0.000 1.181 211 A CA 2.019 54.001 52.037 -0.093 0.000 0.627 211 A CB -0.383 18.554 19.000 -0.106 0.000 0.818 211 A HN 0.548 nan 8.150 nan 0.000 0.445 212 K N -1.929 118.443 120.400 -0.047 0.000 2.305 212 K HA 0.182 4.504 4.320 0.004 0.000 0.199 212 K C 1.016 177.614 176.600 -0.003 0.000 1.047 212 K CA 0.499 56.778 56.287 -0.013 0.000 0.976 212 K CB -0.066 32.439 32.500 0.009 0.000 0.765 212 K HN 0.689 nan 8.250 nan 0.000 0.474 213 G N 2.713 111.507 108.800 -0.011 0.000 2.246 213 G HA2 -0.197 3.765 3.960 0.004 0.000 0.273 213 G HA3 -0.197 3.765 3.960 0.004 0.000 0.273 213 G C -0.831 174.092 174.900 0.039 0.000 1.055 213 G CA 0.290 45.394 45.100 0.005 0.000 0.851 213 G HN 0.250 nan 8.290 nan 0.000 0.500 214 D N -1.485 118.947 120.400 0.053 0.000 2.575 214 D HA 0.489 5.131 4.640 0.004 0.000 0.236 214 D C -0.325 176.058 176.300 0.139 0.000 1.075 214 D CA -0.617 53.439 54.000 0.093 0.000 0.860 214 D CB 1.015 41.859 40.800 0.075 0.000 1.475 214 D HN 0.114 nan 8.370 nan 0.000 0.474 215 Y N 1.713 122.036 120.300 0.039 0.000 2.335 215 Y HA 0.196 4.748 4.550 0.003 0.000 0.331 215 Y C 0.747 176.674 175.900 0.045 0.000 1.094 215 Y CA 0.112 58.238 58.100 0.042 0.000 1.253 215 Y CB 0.641 39.121 38.460 0.033 0.000 1.203 215 Y HN 0.154 nan 8.280 nan 0.000 0.508 216 V N 4.328 124.018 119.914 -0.374 0.000 2.355 216 V HA 0.036 4.159 4.120 0.004 0.000 0.224 216 V C 0.031 175.968 176.094 -0.262 0.000 1.073 216 V CA 1.220 63.379 62.300 -0.234 0.000 1.059 216 V CB -0.321 31.380 31.823 -0.204 0.000 0.678 216 V HN 0.860 nan 8.190 nan 0.000 0.479 217 E N -0.895 119.062 120.200 -0.405 0.000 2.429 217 E HA 0.249 4.602 4.350 0.004 0.000 0.280 217 E C -2.061 174.452 176.600 -0.145 0.000 1.068 217 E CA -0.884 55.426 56.400 -0.150 0.000 0.837 217 E CB 1.066 30.750 29.700 -0.027 0.000 1.357 217 E HN 0.201 nan 8.360 nan 0.000 0.455 218 D N 0.664 121.112 120.400 0.080 0.000 2.414 218 D HA 0.179 4.821 4.640 0.004 0.000 0.242 218 D C -0.207 176.113 176.300 0.032 0.000 1.129 218 D CA -0.154 53.902 54.000 0.094 0.000 0.885 218 D CB 1.392 42.269 40.800 0.128 0.000 1.198 218 D HN 0.225 nan 8.370 nan 0.000 0.437 219 V N 2.850 122.787 119.914 0.039 0.000 2.299 219 V HA 0.032 4.154 4.120 0.004 0.000 0.255 219 V C 1.692 177.817 176.094 0.053 0.000 1.100 219 V CA -0.079 62.247 62.300 0.044 0.000 0.938 219 V CB 0.021 31.898 31.823 0.091 0.000 1.139 219 V HN 0.706 nan 8.190 nan 0.000 0.490 220 T N 0.746 115.323 114.554 0.040 0.000 3.035 220 T HA -0.061 4.291 4.350 0.004 0.000 0.268 220 T C 1.876 176.597 174.700 0.034 0.000 1.109 220 T CA 0.932 63.057 62.100 0.042 0.000 1.119 220 T CB 0.044 68.933 68.868 0.034 0.000 0.900 220 T HN 0.608 nan 8.240 nan 0.000 0.503 221 A N 1.487 124.320 122.820 0.023 0.000 2.125 221 A HA 0.402 4.724 4.320 0.004 0.000 0.219 221 A C 2.452 180.052 177.584 0.026 0.000 1.156 221 A CA 1.251 53.295 52.037 0.013 0.000 0.671 221 A CB -0.960 18.036 19.000 -0.007 0.000 0.794 221 A HN 0.741 nan 8.150 nan 0.000 0.459 222 A N -0.663 122.186 122.820 0.049 0.000 2.278 222 A HA 0.602 4.925 4.320 0.004 0.000 0.212 222 A C 1.175 178.807 177.584 0.081 0.000 1.213 222 A CA 0.488 52.566 52.037 0.070 0.000 0.840 222 A CB -0.910 18.150 19.000 0.099 0.000 0.866 222 A HN 1.001 nan 8.150 nan 0.000 0.489 223 A N -0.653 122.207 122.820 0.066 0.000 2.567 223 A HA 0.409 4.731 4.320 0.004 0.000 0.240 223 A C 1.658 179.279 177.584 0.062 0.000 1.053 223 A CA 0.762 52.840 52.037 0.068 0.000 0.755 223 A CB -0.654 18.374 19.000 0.047 0.000 0.978 223 A HN 1.989 nan 8.150 nan 0.000 0.507 224 G N 0.675 109.520 108.800 0.075 0.000 2.159 224 G HA2 -0.251 3.712 3.960 0.004 0.000 0.256 224 G HA3 -0.251 3.712 3.960 0.004 0.000 0.256 224 G C 0.338 175.284 174.900 0.077 0.000 0.977 224 G CA 0.360 45.492 45.100 0.053 0.000 0.652 224 G HN 1.223 nan 8.290 nan 0.000 0.531 225 c N -0.888 117.791 118.600 0.132 0.000 2.564 225 c HA 0.936 5.508 4.570 0.004 0.000 0.381 225 c C 0.070 174.366 174.090 0.343 0.000 1.297 225 c CA -0.871 55.562 56.329 0.172 0.000 1.846 225 c CB 1.681 44.264 42.510 0.121 0.000 2.198 225 c HN 0.539 nan 8.230 nan 0.000 0.507 226 W N 1.196 122.506 121.300 0.016 0.000 3.615 226 W HA 0.471 5.166 4.660 0.059 0.000 0.319 226 W C -0.600 175.933 176.519 0.023 0.000 1.172 226 W CA 0.258 57.612 57.345 0.014 0.000 1.240 226 W CB 1.563 31.019 29.460 -0.007 0.000 1.313 226 W HN 1.242 nan 8.180 nan 0.000 0.487 227 S N 1.965 117.398 115.700 -0.446 0.000 3.425 227 S HA -0.156 4.317 4.470 0.004 0.000 0.815 227 S C -1.926 172.597 174.600 -0.129 0.000 1.102 227 S CA -0.380 57.602 58.200 -0.364 0.000 1.114 227 S CB -1.049 62.030 63.200 -0.201 0.000 0.716 227 S HN 0.880 nan 8.310 nan 0.000 0.321 228 V N 2.210 122.060 119.914 -0.106 0.000 2.407 228 V HA 0.658 4.780 4.120 0.004 0.000 0.291 228 V C -0.149 175.951 176.094 0.010 0.000 1.018 228 V CA -0.476 61.779 62.300 -0.075 0.000 0.842 228 V CB 1.190 32.872 31.823 -0.236 0.000 0.996 228 V HN 0.770 nan 8.190 nan 0.000 0.426 229 I N 7.594 128.215 120.570 0.086 0.000 2.405 229 I HA 0.408 4.580 4.170 0.004 0.000 0.280 229 I C -2.426 173.725 176.117 0.056 0.000 1.027 229 I CA -1.843 59.510 61.300 0.087 0.000 1.161 229 I CB 1.628 39.715 38.000 0.145 0.000 1.300 229 I HN 0.424 nan 8.210 nan 0.000 0.463 230 P HA 0.086 nan 4.420 nan 0.000 0.269 230 P C -0.928 176.343 177.300 -0.049 0.000 1.209 230 P CA -0.332 62.797 63.100 0.048 0.000 0.776 230 P CB 0.434 32.161 31.700 0.044 0.000 0.876 231 Q N 3.731 123.470 119.800 -0.101 0.000 2.390 231 Q HA 0.175 4.517 4.340 0.004 0.000 0.249 231 Q C -1.689 174.380 176.000 0.116 0.000 0.996 231 Q CA -1.582 54.111 55.803 -0.183 0.000 0.899 231 Q CB 0.785 29.326 28.738 -0.330 0.000 1.216 231 Q HN 0.348 nan 8.270 nan 0.000 0.465 232 P HA -0.116 nan 4.420 nan 0.000 0.234 232 P C 0.378 177.770 177.300 0.154 0.000 1.167 232 P CA 0.877 64.076 63.100 0.164 0.000 0.763 232 P CB 0.236 32.028 31.700 0.153 0.000 0.835 233 N N -0.923 117.907 118.700 0.216 0.000 2.280 233 N HA 0.022 4.764 4.740 0.004 0.000 0.192 233 N C 0.274 175.857 175.510 0.121 0.000 1.109 233 N CA 0.141 53.281 53.050 0.149 0.000 0.855 233 N CB 0.131 38.706 38.487 0.147 0.000 0.974 233 N HN 0.072 nan 8.380 nan 0.000 0.482 234 R N -0.050 120.519 120.500 0.115 0.000 2.725 234 R HA 0.340 4.683 4.340 0.004 0.000 0.277 234 R C -1.952 174.393 176.300 0.074 0.000 0.987 234 R CA -1.583 54.566 56.100 0.081 0.000 0.901 234 R CB 2.272 32.613 30.300 0.067 0.000 1.207 234 R HN -0.104 nan 8.270 nan 0.000 0.463 235 P HA -0.107 nan 4.420 nan 0.000 0.218 235 P C -0.173 177.192 177.300 0.110 0.000 1.152 235 P CA 1.251 64.399 63.100 0.080 0.000 0.826 235 P CB 0.303 32.047 31.700 0.073 0.000 0.790 236 R N -1.693 118.869 120.500 0.103 0.000 2.583 236 R HA 0.538 4.880 4.340 0.004 0.000 0.282 236 R C -0.814 175.529 176.300 0.071 0.000 1.288 236 R CA -0.302 55.879 56.100 0.136 0.000 1.415 236 R CB -0.164 30.241 30.300 0.176 0.000 1.331 236 R HN -0.219 nan 8.270 nan 0.000 0.719 237 S N 1.222 116.955 115.700 0.054 0.000 2.568 237 S HA 0.837 5.310 4.470 0.004 0.000 0.293 237 S C -0.890 173.725 174.600 0.025 0.000 1.089 237 S CA -0.681 57.479 58.200 -0.067 0.000 0.945 237 S CB 1.293 64.434 63.200 -0.098 0.000 1.077 237 S HN 0.414 nan 8.310 nan 0.000 0.485 238 F N -0.951 118.933 119.950 -0.111 0.000 2.711 238 F HA 0.789 5.319 4.527 0.004 0.000 0.313 238 F C -1.268 174.453 175.800 -0.131 0.000 1.141 238 F CA -1.357 56.563 58.000 -0.132 0.000 0.941 238 F CB 0.997 39.944 39.000 -0.089 0.000 1.349 238 F HN 0.388 nan 8.300 nan 0.000 0.464 239 M N 1.154 120.806 119.600 0.087 0.000 2.716 239 M HA 0.686 5.168 4.480 0.004 0.000 0.307 239 M C -0.793 175.610 176.300 0.171 0.000 1.223 239 M CA -0.783 54.539 55.300 0.037 0.000 0.871 239 M CB 2.545 35.127 32.600 -0.031 0.000 1.739 239 M HN 0.846 nan 8.290 nan 0.000 0.475 240 T N 0.810 115.432 114.554 0.113 0.000 2.900 240 T HA 0.700 5.052 4.350 0.004 0.000 0.303 240 T C -1.427 173.314 174.700 0.069 0.000 1.142 240 T CA -0.645 61.520 62.100 0.108 0.000 1.007 240 T CB 1.095 70.041 68.868 0.129 0.000 1.156 240 T HN 0.533 nan 8.240 nan 0.000 0.490 241 I N 3.024 123.637 120.570 0.071 0.000 2.342 241 I HA 0.401 4.573 4.170 0.004 0.000 0.291 241 I C 0.232 176.401 176.117 0.086 0.000 1.010 241 I CA -0.609 60.723 61.300 0.053 0.000 1.308 241 I CB 0.810 38.823 38.000 0.021 0.000 1.400 241 I HN 0.565 nan 8.210 nan 0.000 0.488 242 c N 3.545 122.172 118.600 0.045 0.000 2.486 242 c HA 0.414 4.987 4.570 0.004 0.000 0.348 242 c C 1.859 175.930 174.090 -0.031 0.000 1.203 242 c CA -0.499 55.841 56.329 0.019 0.000 1.911 242 c CB 1.314 43.820 42.510 -0.007 0.000 2.340 242 c HN 1.002 nan 8.230 nan 0.000 0.511 243 G N 0.704 109.482 108.800 -0.038 0.000 2.498 243 G HA2 -0.167 3.795 3.960 0.004 0.000 0.219 243 G HA3 -0.167 3.795 3.960 0.004 0.000 0.219 243 G C 0.864 175.675 174.900 -0.149 0.000 1.119 243 G CA 1.241 46.293 45.100 -0.080 0.000 0.766 243 G HN 0.929 nan 8.290 nan 0.000 0.552 244 D N -0.848 119.458 120.400 -0.158 0.000 2.340 244 D HA 0.191 4.833 4.640 0.004 0.000 0.220 244 D C 1.685 177.785 176.300 -0.333 0.000 1.039 244 D CA 0.544 54.426 54.000 -0.196 0.000 0.866 244 D CB -0.494 40.227 40.800 -0.132 0.000 0.913 244 D HN 0.427 nan 8.370 nan 0.000 0.523 245 G N -0.969 107.534 108.800 -0.495 0.000 2.157 245 G HA2 -0.127 3.836 3.960 0.004 0.000 0.248 245 G HA3 -0.127 3.836 3.960 0.004 0.000 0.248 245 G C 0.543 175.100 174.900 -0.573 0.000 0.979 245 G CA 0.068 44.562 45.100 -1.011 0.000 0.650 245 G HN 0.830 nan 8.290 nan 0.000 0.529 246 G N -1.080 107.566 108.800 -0.257 0.000 2.820 246 G HA2 0.769 4.731 3.960 0.004 0.000 0.291 246 G HA3 0.769 4.731 3.960 0.004 0.000 0.291 246 G C -0.465 174.414 174.900 -0.036 0.000 1.323 246 G CA -1.104 43.933 45.100 -0.105 0.000 1.055 246 G HN 0.646 nan 8.290 nan 0.000 0.520 247 L N -0.138 121.082 121.223 -0.005 0.000 2.346 247 L HA 0.505 4.848 4.340 0.004 0.000 0.276 247 L C -0.868 176.000 176.870 -0.002 0.000 1.006 247 L CA -0.868 53.978 54.840 0.009 0.000 0.817 247 L CB 2.032 44.114 42.059 0.038 0.000 1.272 247 L HN 0.335 nan 8.230 nan 0.000 0.421 248 L N 2.080 123.300 121.223 -0.005 0.000 2.282 248 L HA 0.529 4.871 4.340 0.004 0.000 0.288 248 L C -0.214 176.617 176.870 -0.066 0.000 1.033 248 L CA 0.422 55.244 54.840 -0.029 0.000 0.807 248 L CB 1.671 43.721 42.059 -0.016 0.000 1.209 248 L HN 0.490 nan 8.230 nan 0.000 0.423 249 T N 6.342 120.832 114.554 -0.106 0.000 2.795 249 T HA 0.593 4.945 4.350 0.004 0.000 0.282 249 T C -0.344 174.187 174.700 -0.282 0.000 0.980 249 T CA -0.252 61.735 62.100 -0.189 0.000 1.012 249 T CB 0.821 69.607 68.868 -0.136 0.000 0.936 249 T HN 0.326 nan 8.240 nan 0.000 0.457 250 I N 4.085 124.335 120.570 -0.534 0.000 2.436 250 I HA 0.367 4.540 4.170 0.004 0.000 0.289 250 I C -0.331 175.426 176.117 -0.600 0.000 1.010 250 I CA -0.884 60.041 61.300 -0.624 0.000 1.098 250 I CB 1.725 39.145 38.000 -0.966 0.000 1.266 250 I HN 0.544 nan 8.210 nan 0.000 0.434 251 N N 7.511 126.011 118.700 -0.334 0.000 2.417 251 N HA 0.499 5.242 4.740 0.004 0.000 0.274 251 N C -0.573 174.828 175.510 -0.182 0.000 0.987 251 N CA -0.502 52.413 53.050 -0.225 0.000 0.912 251 N CB 2.584 40.988 38.487 -0.137 0.000 1.177 251 N HN 0.433 nan 8.380 nan 0.000 0.490 252 L N 0.753 121.880 121.223 -0.159 0.000 2.399 252 L HA 0.507 4.849 4.340 0.004 0.000 0.266 252 L C 1.519 178.316 176.870 -0.122 0.000 1.114 252 L CA -0.761 53.974 54.840 -0.176 0.000 0.804 252 L CB 0.840 42.730 42.059 -0.281 0.000 1.146 252 L HN 0.444 nan 8.230 nan 0.000 0.451 253 G N 0.213 108.940 108.800 -0.121 0.000 2.588 253 G HA2 0.150 4.112 3.960 0.004 0.000 0.281 253 G HA3 0.150 4.112 3.960 0.004 0.000 0.281 253 G C 0.408 175.306 174.900 -0.004 0.000 1.236 253 G CA -0.366 44.703 45.100 -0.052 0.000 0.969 253 G HN 0.800 nan 8.290 nan 0.000 0.504 254 E N -0.397 119.843 120.200 0.066 0.000 2.338 254 E HA -0.120 4.233 4.350 0.004 0.000 0.197 254 E C 1.271 178.017 176.600 0.244 0.000 1.007 254 E CA 1.101 57.598 56.400 0.163 0.000 0.849 254 E CB 0.217 29.978 29.700 0.102 0.000 0.774 254 E HN 0.605 nan 8.360 nan 0.000 0.506 255 D N -1.439 119.037 120.400 0.127 0.000 2.339 255 D HA 0.044 4.686 4.640 0.004 0.000 0.217 255 D C 1.260 177.587 176.300 0.045 0.000 1.050 255 D CA 0.671 54.748 54.000 0.128 0.000 0.856 255 D CB 0.322 41.150 40.800 0.047 0.000 0.922 255 D HN 0.133 nan 8.370 nan 0.000 0.518 256 G N 0.115 108.751 108.800 -0.274 0.000 2.176 256 G HA2 -0.299 3.664 3.960 0.004 0.000 0.253 256 G HA3 -0.299 3.664 3.960 0.004 0.000 0.253 256 G C 0.178 174.825 174.900 -0.421 0.000 0.979 256 G CA 0.168 44.774 45.100 -0.823 0.000 0.641 256 G HN 0.461 nan 8.290 nan 0.000 0.530 257 K N -0.009 120.254 120.400 -0.228 0.000 2.090 257 K HA 0.568 4.890 4.320 0.004 0.000 0.250 257 K C 0.679 177.191 176.600 -0.146 0.000 1.004 257 K CA -0.733 55.462 56.287 -0.153 0.000 0.919 257 K CB 1.732 34.178 32.500 -0.090 0.000 1.045 257 K HN 0.009 nan 8.250 nan 0.000 0.471 258 V N 2.696 122.544 119.914 -0.111 0.000 2.450 258 V HA -0.052 4.070 4.120 0.004 0.000 0.281 258 V C 1.002 177.042 176.094 -0.090 0.000 1.019 258 V CA 0.507 62.743 62.300 -0.107 0.000 1.062 258 V CB 0.403 32.174 31.823 -0.086 0.000 0.979 258 V HN 0.989 nan 8.190 nan 0.000 0.477 259 A N 4.534 127.296 122.820 -0.096 0.000 1.943 259 A HA 0.335 4.657 4.320 0.004 0.000 0.213 259 A C 1.054 178.599 177.584 -0.066 0.000 1.181 259 A CA 0.957 52.952 52.037 -0.070 0.000 0.653 259 A CB 0.120 19.082 19.000 -0.063 0.000 0.833 259 A HN 1.020 nan 8.150 nan 0.000 0.451 260 S N -1.668 113.982 115.700 -0.084 0.000 2.636 260 S HA 0.586 5.058 4.470 0.004 0.000 0.268 260 S C -1.138 173.400 174.600 -0.104 0.000 1.159 260 S CA -0.298 57.856 58.200 -0.077 0.000 0.815 260 S CB 1.027 64.190 63.200 -0.060 0.000 1.130 260 S HN 0.880 nan 8.310 nan 0.000 0.471 261 Q N -0.360 119.388 119.800 -0.088 0.000 2.575 261 Q HA 0.796 5.139 4.340 0.004 0.000 0.290 261 Q C -1.540 174.416 176.000 -0.072 0.000 0.963 261 Q CA -0.993 54.749 55.803 -0.102 0.000 0.783 261 Q CB 1.738 30.418 28.738 -0.098 0.000 1.467 261 Q HN 1.281 nan 8.270 nan 0.000 0.402 262 S N 0.141 115.797 115.700 -0.072 0.000 2.570 262 S HA 0.727 5.200 4.470 0.004 0.000 0.270 262 S C -1.374 173.202 174.600 -0.040 0.000 1.149 262 S CA -1.039 57.134 58.200 -0.045 0.000 0.837 262 S CB 2.346 65.527 63.200 -0.032 0.000 1.124 262 S HN 0.803 nan 8.310 nan 0.000 0.465 263 R N 1.158 121.643 120.500 -0.026 0.000 2.513 263 R HA 0.601 4.944 4.340 0.004 0.000 0.301 263 R C 0.097 176.391 176.300 -0.010 0.000 0.968 263 R CA -0.306 55.781 56.100 -0.021 0.000 0.872 263 R CB 1.746 32.031 30.300 -0.025 0.000 1.177 263 R HN 0.999 nan 8.270 nan 0.000 0.444 264 S N 2.920 118.619 115.700 -0.001 0.000 2.617 264 S HA 0.236 4.709 4.470 0.004 0.000 0.259 264 S C 0.028 174.627 174.600 -0.001 0.000 1.301 264 S CA -0.565 57.643 58.200 0.013 0.000 0.984 264 S CB 0.914 64.136 63.200 0.036 0.000 0.954 264 S HN 0.591 nan 8.310 nan 0.000 0.572 265 K N 0.315 120.720 120.400 0.008 0.000 2.187 265 K HA 0.104 4.426 4.320 0.004 0.000 0.247 265 K C 0.414 177.001 176.600 -0.022 0.000 1.019 265 K CA -0.374 55.910 56.287 -0.005 0.000 0.893 265 K CB 0.151 32.658 32.500 0.011 0.000 1.025 265 K HN 0.660 nan 8.250 nan 0.000 0.500 266 Q N 1.723 121.493 119.800 -0.050 0.000 2.263 266 Q HA -0.103 4.239 4.340 0.004 0.000 0.289 266 Q C 0.521 176.491 176.000 -0.049 0.000 1.061 266 Q CA 0.250 55.990 55.803 -0.105 0.000 0.927 266 Q CB 0.604 29.263 28.738 -0.132 0.000 1.154 266 Q HN 0.575 nan 8.270 nan 0.000 0.378 267 M N 5.311 124.874 119.600 -0.061 0.000 2.299 267 M HA 0.125 4.607 4.480 0.004 0.000 0.264 267 M C -0.496 175.818 176.300 0.023 0.000 1.095 267 M CA 0.852 56.198 55.300 0.077 0.000 1.165 267 M CB 0.513 33.208 32.600 0.159 0.000 1.349 267 M HN 0.583 nan 8.290 nan 0.000 0.446 268 F N -1.451 118.295 119.950 -0.339 0.000 2.588 268 F HA 0.610 5.136 4.527 -0.001 0.000 0.314 268 F C -0.512 175.132 175.800 -0.259 0.000 1.069 268 F CA -1.370 56.316 58.000 -0.524 0.000 0.931 268 F CB 0.988 39.390 39.000 -0.996 0.000 1.260 268 F HN -0.228 nan 8.300 nan 0.000 0.465 269 S N 1.839 117.453 115.700 -0.143 0.000 2.455 269 S HA 0.235 4.708 4.470 0.004 0.000 0.278 269 S C 0.833 175.366 174.600 -0.112 0.000 1.216 269 S CA -0.559 57.546 58.200 -0.158 0.000 1.055 269 S CB 0.669 63.851 63.200 -0.029 0.000 0.939 269 S HN 0.635 nan 8.310 nan 0.000 0.494 270 V N 6.476 126.218 119.914 -0.286 0.000 2.332 270 V HA -0.151 3.971 4.120 0.004 0.000 0.248 270 V C 2.544 178.588 176.094 -0.083 0.000 1.055 270 V CA 2.215 64.427 62.300 -0.147 0.000 1.038 270 V CB -0.631 31.058 31.823 -0.224 0.000 0.651 270 V HN 0.898 nan 8.190 nan 0.000 0.450 271 K N -0.347 120.003 120.400 -0.085 0.000 2.031 271 K HA -0.158 4.164 4.320 0.004 0.000 0.205 271 K C 1.617 178.209 176.600 -0.013 0.000 1.049 271 K CA 1.738 57.990 56.287 -0.058 0.000 0.939 271 K CB -0.049 32.419 32.500 -0.053 0.000 0.717 271 K HN 0.435 nan 8.250 nan 0.000 0.438 272 D N -0.336 120.073 120.400 0.014 0.000 2.355 272 D HA -0.009 4.633 4.640 0.004 0.000 0.206 272 D C -0.150 176.248 176.300 0.165 0.000 1.010 272 D CA 0.673 54.704 54.000 0.052 0.000 0.875 272 D CB 0.529 41.339 40.800 0.018 0.000 0.966 272 D HN 0.122 nan 8.370 nan 0.000 0.512 273 D N 0.200 120.706 120.400 0.178 0.000 3.118 273 D HA 0.126 4.768 4.640 0.004 0.000 0.286 273 D C -2.702 173.658 176.300 0.100 0.000 1.255 273 D CA -1.516 52.648 54.000 0.272 0.000 0.748 273 D CB 1.119 42.125 40.800 0.344 0.000 1.332 273 D HN -0.107 nan 8.370 nan 0.000 0.575 274 P HA 0.132 nan 4.420 nan 0.000 0.265 274 P C 0.373 177.371 177.300 -0.502 0.000 1.193 274 P CA -0.181 62.704 63.100 -0.359 0.000 0.765 274 P CB 0.685 31.911 31.700 -0.789 0.000 0.823 275 I N -0.652 119.472 120.570 -0.742 0.000 2.577 275 I HA 0.441 4.613 4.170 0.004 0.000 0.300 275 I C 0.132 176.096 176.117 -0.255 0.000 0.990 275 I CA -1.102 59.903 61.300 -0.491 0.000 1.283 275 I CB 0.299 37.834 38.000 -0.776 0.000 1.411 275 I HN 0.007 nan 8.210 nan 0.000 0.515 276 F N 3.550 123.513 119.950 0.022 0.000 2.518 276 F HA 0.206 4.738 4.527 0.007 0.000 0.359 276 F C 1.554 177.408 175.800 0.091 0.000 1.118 276 F CA -0.235 57.823 58.000 0.096 0.000 1.287 276 F CB 0.764 39.839 39.000 0.125 0.000 1.132 276 F HN 0.539 nan 8.300 nan 0.000 0.587 277 I N 0.374 121.088 120.570 0.240 0.000 2.676 277 I HA 0.137 4.310 4.170 0.004 0.000 0.259 277 I C 1.094 177.430 176.117 0.365 0.000 1.194 277 I CA 0.203 61.628 61.300 0.209 0.000 1.473 277 I CB -0.670 37.390 38.000 0.101 0.000 1.096 277 I HN 0.435 nan 8.210 nan 0.000 0.443 278 A N 4.254 127.293 122.820 0.366 0.000 2.491 278 A HA 0.383 4.706 4.320 0.004 0.000 0.261 278 A C -2.252 175.464 177.584 0.219 0.000 1.101 278 A CA -0.990 51.229 52.037 0.303 0.000 0.772 278 A CB -0.747 18.422 19.000 0.281 0.000 1.043 278 A HN 0.266 nan 8.150 nan 0.000 0.501 279 P HA 0.403 nan 4.420 nan 0.000 0.286 279 P C -0.652 176.577 177.300 -0.119 0.000 1.261 279 P CA -0.330 62.634 63.100 -0.226 0.000 0.821 279 P CB 1.553 33.150 31.700 -0.171 0.000 1.013 280 A N 3.748 126.470 122.820 -0.164 0.000 2.478 280 A HA 0.386 4.708 4.320 0.004 0.000 0.327 280 A C -0.437 177.168 177.584 0.034 0.000 1.431 280 A CA -0.444 51.591 52.037 -0.004 0.000 1.014 280 A CB -0.749 18.285 19.000 0.056 0.000 1.143 280 A HN 0.517 nan 8.150 nan 0.000 0.532 281 L N 2.719 123.968 121.223 0.044 0.000 2.265 281 L HA 0.486 4.829 4.340 0.004 0.000 0.289 281 L C -0.335 176.592 176.870 0.095 0.000 1.033 281 L CA -0.045 54.836 54.840 0.068 0.000 0.814 281 L CB 0.957 43.063 42.059 0.079 0.000 1.203 281 L HN 0.665 nan 8.230 nan 0.000 0.423 282 D N 2.352 122.807 120.400 0.092 0.000 2.549 282 D HA 0.186 4.828 4.640 0.004 0.000 0.270 282 D C 0.654 176.988 176.300 0.057 0.000 1.181 282 D CA -0.363 53.671 54.000 0.056 0.000 1.070 282 D CB 1.551 42.369 40.800 0.030 0.000 1.154 282 D HN 0.546 nan 8.370 nan 0.000 0.602 283 K N -0.615 119.790 120.400 0.009 0.000 2.148 283 K HA -0.127 4.196 4.320 0.004 0.000 0.204 283 K C 0.233 176.818 176.600 -0.024 0.000 1.050 283 K CA 1.504 57.810 56.287 0.032 0.000 0.942 283 K CB 0.183 32.687 32.500 0.007 0.000 0.724 283 K HN 0.383 nan 8.250 nan 0.000 0.446 284 D N -0.724 119.496 120.400 -0.300 0.000 2.556 284 D HA 0.043 4.685 4.640 0.004 0.000 0.237 284 D C -0.603 174.842 176.300 -1.424 0.000 1.296 284 D CA -0.438 53.080 54.000 -0.803 0.000 0.807 284 D CB 0.149 40.723 40.800 -0.377 0.000 1.084 284 D HN 0.204 nan 8.370 nan 0.000 0.510 285 K N -1.146 118.673 120.400 -0.969 0.000 2.555 285 K HA 0.823 5.146 4.320 0.004 0.000 0.279 285 K C -1.749 174.749 176.600 -0.169 0.000 0.986 285 K CA -1.243 54.667 56.287 -0.628 0.000 0.880 285 K CB 1.935 34.205 32.500 -0.384 0.000 1.474 285 K HN -0.027 nan 8.250 nan 0.000 0.433 286 A N 1.570 124.346 122.820 -0.072 0.000 2.414 286 A HA 0.578 4.900 4.320 0.004 0.000 0.306 286 A C -1.357 175.945 177.584 -0.469 0.000 1.054 286 A CA -0.803 51.121 52.037 -0.187 0.000 0.724 286 A CB 0.902 19.885 19.000 -0.028 0.000 1.267 286 A HN 0.737 nan 8.150 nan 0.000 0.418 287 H N 0.578 119.502 119.070 -0.242 0.000 2.499 287 H HA 0.666 5.224 4.556 0.004 0.000 0.340 287 H C -1.551 173.503 175.328 -0.457 0.000 1.148 287 H CA -0.161 55.796 56.048 -0.153 0.000 1.215 287 H CB 1.608 31.370 29.762 0.001 0.000 1.529 287 H HN 0.538 nan 8.280 nan 0.000 0.510 288 F N 0.462 120.536 119.950 0.207 0.000 2.565 288 F HA 0.289 4.819 4.527 0.005 0.000 0.313 288 F C 0.162 176.028 175.800 0.110 0.000 1.091 288 F CA -1.118 56.962 58.000 0.134 0.000 0.915 288 F CB 1.923 40.969 39.000 0.077 0.000 1.208 288 F HN 0.273 nan 8.300 nan 0.000 0.453 289 V N -0.148 119.922 119.914 0.260 0.000 2.713 289 V HA 0.876 4.999 4.120 0.004 0.000 0.307 289 V C -0.121 176.183 176.094 0.350 0.000 1.052 289 V CA -0.635 61.777 62.300 0.186 0.000 0.967 289 V CB 1.352 33.190 31.823 0.026 0.000 1.019 289 V HN 0.846 nan 8.190 nan 0.000 0.459 290 S N 2.243 118.123 115.700 0.299 0.000 2.718 290 S HA 0.479 4.952 4.470 0.004 0.000 0.300 290 S C 0.565 175.372 174.600 0.344 0.000 1.117 290 S CA -0.572 57.803 58.200 0.292 0.000 1.002 290 S CB 0.982 64.358 63.200 0.295 0.000 1.092 290 S HN 0.713 nan 8.310 nan 0.000 0.542 291 Y N -0.441 119.748 120.300 -0.185 0.000 2.315 291 Y HA -0.142 4.407 4.550 -0.003 0.000 0.288 291 Y C 1.007 176.673 175.900 -0.390 0.000 1.154 291 Y CA 1.208 59.071 58.100 -0.395 0.000 1.229 291 Y CB -0.194 37.757 38.460 -0.848 0.000 0.980 291 Y HN 0.719 nan 8.280 nan 0.000 0.540 292 Y N -1.212 119.209 120.300 0.202 0.000 2.507 292 Y HA 0.324 4.878 4.550 0.006 0.000 0.254 292 Y C 1.441 177.389 175.900 0.079 0.000 1.171 292 Y CA 0.091 58.260 58.100 0.115 0.000 1.238 292 Y CB 0.833 39.351 38.460 0.096 0.000 1.148 292 Y HN 0.083 nan 8.280 nan 0.000 0.525 293 G N 0.485 109.383 108.800 0.163 0.000 2.132 293 G HA2 -0.254 3.709 3.960 0.004 0.000 0.228 293 G HA3 -0.254 3.709 3.960 0.004 0.000 0.228 293 G C -0.276 174.627 174.900 0.005 0.000 1.000 293 G CA -0.395 44.742 45.100 0.062 0.000 0.693 293 G HN 0.265 nan 8.290 nan 0.000 0.515 294 N N -0.708 118.008 118.700 0.028 0.000 2.476 294 N HA 0.653 5.395 4.740 0.004 0.000 0.275 294 N C 0.012 175.354 175.510 -0.279 0.000 1.190 294 N CA -0.193 52.775 53.050 -0.137 0.000 0.977 294 N CB 1.883 40.329 38.487 -0.068 0.000 1.200 294 N HN 0.149 nan 8.380 nan 0.000 0.515 295 V N 1.661 121.186 119.914 -0.649 0.000 2.540 295 V HA 0.431 4.554 4.120 0.004 0.000 0.302 295 V C -1.051 174.713 176.094 -0.550 0.000 1.035 295 V CA -0.664 61.235 62.300 -0.668 0.000 0.873 295 V CB 0.754 31.713 31.823 -1.439 0.000 0.992 295 V HN 0.491 nan 8.190 nan 0.000 0.428 296 Y N 1.414 121.733 120.300 0.032 0.000 2.549 296 Y HA 0.732 5.286 4.550 0.006 0.000 0.339 296 Y C 0.448 176.532 175.900 0.307 0.000 1.053 296 Y CA -0.574 57.639 58.100 0.188 0.000 1.105 296 Y CB 2.388 40.964 38.460 0.193 0.000 1.258 296 Y HN 0.572 nan 8.280 nan 0.000 0.478 297 S N 0.835 116.803 115.700 0.448 0.000 2.536 297 S HA 0.869 5.341 4.470 0.004 0.000 0.287 297 S C -1.509 173.264 174.600 0.289 0.000 1.101 297 S CA -0.554 57.832 58.200 0.309 0.000 0.950 297 S CB 0.938 64.291 63.200 0.256 0.000 1.056 297 S HN 0.771 nan 8.310 nan 0.000 0.481 298 A N 3.147 126.119 122.820 0.253 0.000 2.332 298 A HA 0.554 4.877 4.320 0.004 0.000 0.300 298 A C -1.049 176.652 177.584 0.194 0.000 1.153 298 A CA -0.594 51.609 52.037 0.276 0.000 0.764 298 A CB 0.806 20.051 19.000 0.408 0.000 1.174 298 A HN 0.714 nan 8.150 nan 0.000 0.467 299 D N 2.963 123.434 120.400 0.118 0.000 2.329 299 D HA 0.430 5.073 4.640 0.004 0.000 0.232 299 D C -0.554 175.780 176.300 0.056 0.000 1.088 299 D CA -0.260 53.724 54.000 -0.026 0.000 0.835 299 D CB 0.566 41.351 40.800 -0.025 0.000 1.078 299 D HN 0.417 nan 8.370 nan 0.000 0.495 300 F N 1.584 121.549 119.950 0.026 0.000 2.850 300 F HA 0.227 4.758 4.527 0.005 0.000 0.329 300 F C 1.509 177.320 175.800 0.017 0.000 1.182 300 F CA -0.699 57.315 58.000 0.024 0.000 1.270 300 F CB -0.261 38.756 39.000 0.029 0.000 0.979 300 F HN 0.157 nan 8.300 nan 0.000 0.506 301 S N -0.576 115.061 115.700 -0.106 0.000 2.428 301 S HA 0.222 4.694 4.470 0.004 0.000 0.230 301 S C 1.226 175.835 174.600 0.016 0.000 1.014 301 S CA 0.484 58.646 58.200 -0.064 0.000 0.957 301 S CB -0.622 62.523 63.200 -0.092 0.000 0.784 301 S HN 0.524 nan 8.310 nan 0.000 0.499 302 G N 0.586 109.408 108.800 0.035 0.000 2.642 302 G HA2 0.425 4.387 3.960 0.004 0.000 0.291 302 G HA3 0.425 4.387 3.960 0.004 0.000 0.291 302 G C -0.209 174.723 174.900 0.054 0.000 1.345 302 G CA -0.256 44.867 45.100 0.038 0.000 1.043 302 G HN 0.082 nan 8.290 nan 0.000 0.528 303 D N 0.169 120.592 120.400 0.038 0.000 2.123 303 D HA 0.132 4.774 4.640 0.004 0.000 0.196 303 D C 1.470 177.793 176.300 0.038 0.000 0.992 303 D CA 1.905 55.925 54.000 0.032 0.000 0.833 303 D CB 0.005 40.817 40.800 0.020 0.000 0.954 303 D HN 0.635 nan 8.370 nan 0.000 0.455 304 E N -0.075 120.151 120.200 0.043 0.000 2.277 304 E HA 0.547 4.899 4.350 0.004 0.000 0.266 304 E C -0.674 175.969 176.600 0.073 0.000 0.901 304 E CA -0.781 55.645 56.400 0.045 0.000 0.782 304 E CB 1.611 31.328 29.700 0.029 0.000 1.228 304 E HN -0.080 nan 8.360 nan 0.000 0.424 305 V N 2.580 122.544 119.914 0.084 0.000 2.508 305 V HA 0.289 4.411 4.120 0.004 0.000 0.281 305 V C 0.342 176.496 176.094 0.101 0.000 1.041 305 V CA -0.052 62.324 62.300 0.127 0.000 1.016 305 V CB 0.297 32.201 31.823 0.135 0.000 0.984 305 V HN 0.794 nan 8.190 nan 0.000 0.478 306 K N 4.718 125.181 120.400 0.105 0.000 2.206 306 K HA 0.785 5.107 4.320 0.004 0.000 0.264 306 K C -0.857 175.814 176.600 0.118 0.000 0.967 306 K CA -0.774 55.568 56.287 0.091 0.000 0.844 306 K CB 1.981 34.522 32.500 0.068 0.000 1.099 306 K HN 0.456 nan 8.250 nan 0.000 0.441 307 V N -0.683 119.305 119.914 0.123 0.000 2.667 307 V HA 0.706 4.829 4.120 0.004 0.000 0.308 307 V C -1.113 175.087 176.094 0.176 0.000 1.048 307 V CA -0.557 61.843 62.300 0.165 0.000 0.928 307 V CB 1.214 33.133 31.823 0.161 0.000 1.004 307 V HN 1.103 nan 8.190 nan 0.000 0.444 308 D N 0.750 121.290 120.400 0.232 0.000 2.643 308 D HA 0.854 5.497 4.640 0.004 0.000 0.283 308 D C -0.151 176.327 176.300 0.297 0.000 1.242 308 D CA 0.041 54.179 54.000 0.229 0.000 0.863 308 D CB 1.543 42.451 40.800 0.180 0.000 1.382 308 D HN 1.809 nan 8.370 nan 0.000 0.444 309 G N -0.675 108.251 108.800 0.209 0.000 2.459 309 G HA2 0.306 4.268 3.960 0.004 0.000 0.685 309 G HA3 0.306 4.268 3.960 0.004 0.000 0.685 309 G C -3.114 171.788 174.900 0.004 0.000 1.303 309 G CA -0.668 44.441 45.100 0.015 0.000 0.907 309 G HN 0.632 nan 8.290 nan 0.000 0.632 310 P HA 0.654 nan 4.420 nan 0.000 0.287 310 P C -0.503 176.749 177.300 -0.080 0.000 1.279 310 P CA -0.664 62.114 63.100 -0.537 0.000 0.867 310 P CB 1.011 32.419 31.700 -0.486 0.000 1.127 311 W N -0.321 120.864 121.300 -0.191 0.000 2.781 311 W HA 0.589 5.254 4.660 0.007 0.000 0.345 311 W C -1.137 175.350 176.519 -0.053 0.000 1.085 311 W CA -1.151 56.145 57.345 -0.082 0.000 1.198 311 W CB 0.947 30.380 29.460 -0.045 0.000 1.423 311 W HN 0.258 nan 8.180 nan 0.000 0.532 312 S N 1.340 117.180 115.700 0.233 0.000 2.525 312 S HA 0.314 4.786 4.470 0.004 0.000 0.278 312 S C 0.911 175.609 174.600 0.165 0.000 1.234 312 S CA -0.639 57.617 58.200 0.093 0.000 1.058 312 S CB 0.855 64.132 63.200 0.128 0.000 0.983 312 S HN 0.525 nan 8.310 nan 0.000 0.495 313 L N 4.143 125.368 121.223 0.004 0.000 2.465 313 L HA 0.140 4.483 4.340 0.004 0.000 0.224 313 L C 0.049 177.095 176.870 0.293 0.000 1.145 313 L CA 0.609 55.537 54.840 0.147 0.000 0.834 313 L CB -0.332 41.776 42.059 0.082 0.000 0.944 313 L HN 0.466 nan 8.230 nan 0.000 0.451 314 L N 0.418 121.781 121.223 0.234 0.000 2.317 314 L HA 0.306 4.648 4.340 0.004 0.000 0.281 314 L C -0.170 176.788 176.870 0.148 0.000 1.024 314 L CA -0.829 54.156 54.840 0.243 0.000 0.810 314 L CB 1.298 43.491 42.059 0.223 0.000 1.240 314 L HN 0.124 nan 8.230 nan 0.000 0.427 315 N N -0.007 118.747 118.700 0.091 0.000 2.448 315 N HA 0.144 4.887 4.740 0.004 0.000 0.274 315 N C 0.206 175.758 175.510 0.070 0.000 1.239 315 N CA -0.623 52.457 53.050 0.049 0.000 0.982 315 N CB 0.503 38.981 38.487 -0.015 0.000 1.199 315 N HN 0.391 nan 8.380 nan 0.000 0.576 316 D N -0.610 119.821 120.400 0.051 0.000 2.123 316 D HA -0.195 4.448 4.640 0.004 0.000 0.196 316 D C 1.302 177.650 176.300 0.081 0.000 0.992 316 D CA 1.376 55.412 54.000 0.061 0.000 0.833 316 D CB -0.165 40.660 40.800 0.042 0.000 0.954 316 D HN 0.811 nan 8.370 nan 0.000 0.455 317 E N 0.292 120.532 120.200 0.066 0.000 2.047 317 E HA -0.176 4.176 4.350 0.004 0.000 0.191 317 E C 1.310 178.012 176.600 0.170 0.000 0.987 317 E CA 1.113 57.566 56.400 0.088 0.000 0.799 317 E CB 0.181 29.906 29.700 0.041 0.000 0.752 317 E HN 0.136 nan 8.360 nan 0.000 0.449 318 D N 0.804 121.301 120.400 0.161 0.000 2.106 318 D HA -0.192 4.450 4.640 0.004 0.000 0.191 318 D C 1.866 178.398 176.300 0.386 0.000 0.997 318 D CA 1.286 55.481 54.000 0.325 0.000 0.834 318 D CB -0.216 40.756 40.800 0.286 0.000 0.956 318 D HN 0.206 nan 8.370 nan 0.000 0.448 319 K N 0.659 121.202 120.400 0.239 0.000 2.063 319 K HA -0.056 4.267 4.320 0.004 0.000 0.208 319 K C 2.179 178.877 176.600 0.164 0.000 1.048 319 K CA 1.148 57.547 56.287 0.187 0.000 0.928 319 K CB -0.138 32.440 32.500 0.129 0.000 0.713 319 K HN 0.047 nan 8.250 nan 0.000 0.442 320 A N 1.667 124.580 122.820 0.154 0.000 1.972 320 A HA -0.164 4.158 4.320 0.004 0.000 0.219 320 A C 1.624 179.288 177.584 0.132 0.000 1.169 320 A CA 1.453 53.564 52.037 0.122 0.000 0.635 320 A CB -0.160 18.903 19.000 0.105 0.000 0.810 320 A HN 0.194 nan 8.150 nan 0.000 0.446 321 K N -0.446 120.078 120.400 0.206 0.000 2.387 321 K HA 0.106 4.428 4.320 0.004 0.000 0.198 321 K C -0.247 176.376 176.600 0.038 0.000 1.022 321 K CA -0.006 56.373 56.287 0.154 0.000 1.128 321 K CB 0.163 32.836 32.500 0.288 0.000 0.853 321 K HN 0.413 nan 8.250 nan 0.000 0.523 322 N N 0.458 119.223 118.700 0.109 0.000 2.735 322 N HA -0.174 4.569 4.740 0.004 0.000 0.248 322 N C -1.252 174.249 175.510 -0.015 0.000 1.083 322 N CA 0.760 53.840 53.050 0.050 0.000 0.703 322 N CB -1.127 37.359 38.487 -0.001 0.000 1.005 322 N HN 0.256 nan 8.380 nan 0.000 0.550 323 W N 0.553 121.856 121.300 0.005 0.000 2.251 323 W HA 0.318 4.980 4.660 0.004 0.000 0.327 323 W C 1.146 177.536 176.519 -0.215 0.000 1.361 323 W CA -0.050 57.230 57.345 -0.108 0.000 1.234 323 W CB 0.592 30.056 29.460 0.007 0.000 1.212 323 W HN 0.048 nan 8.180 nan 0.000 0.557 324 V N 1.622 121.401 119.914 -0.225 0.000 3.188 324 V HA 0.677 4.799 4.120 0.004 0.000 0.305 324 V C -2.850 173.003 176.094 -0.402 0.000 1.232 324 V CA -3.442 58.705 62.300 -0.255 0.000 1.043 324 V CB 1.777 33.475 31.823 -0.208 0.000 1.068 324 V HN 0.235 nan 8.190 nan 0.000 0.439 325 P HA 0.634 nan 4.420 nan 0.000 0.274 325 P C -0.179 177.080 177.300 -0.069 0.000 1.237 325 P CA 0.295 63.260 63.100 -0.225 0.000 0.793 325 P CB 1.091 32.615 31.700 -0.293 0.000 0.977 326 G N -0.617 108.174 108.800 -0.014 0.000 2.742 326 G HA2 0.654 4.616 3.960 0.004 0.000 0.296 326 G HA3 0.654 4.616 3.960 0.004 0.000 0.296 326 G C -0.881 174.023 174.900 0.007 0.000 1.436 326 G CA -0.212 44.956 45.100 0.113 0.000 0.928 326 G HN 0.796 nan 8.290 nan 0.000 0.520 327 G N -0.587 108.183 108.800 -0.051 0.000 2.320 327 G HA2 0.330 4.293 3.960 0.004 0.000 0.274 327 G HA3 0.330 4.293 3.960 0.004 0.000 0.274 327 G C -0.532 174.276 174.900 -0.153 0.000 1.324 327 G CA 0.109 45.194 45.100 -0.026 0.000 0.957 327 G HN 0.733 nan 8.290 nan 0.000 0.481 328 Y N -0.014 120.390 120.300 0.173 0.000 3.031 328 Y HA 0.387 4.935 4.550 -0.004 0.000 0.193 328 Y C 1.650 177.710 175.900 0.268 0.000 0.940 328 Y CA 0.256 58.462 58.100 0.178 0.000 1.653 328 Y CB 0.303 38.682 38.460 -0.135 0.000 1.333 328 Y HN 0.315 nan 8.280 nan 0.000 0.451 329 N N 2.988 121.891 118.700 0.338 0.000 3.050 329 N HA 0.119 4.862 4.740 0.004 0.000 0.289 329 N C 0.544 176.178 175.510 0.206 0.000 1.209 329 N CA 0.213 53.428 53.050 0.275 0.000 1.154 329 N CB 0.165 38.773 38.487 0.202 0.000 1.444 329 N HN 0.483 nan 8.380 nan 0.000 0.529 330 L N -0.995 120.310 121.223 0.137 0.000 2.607 330 L HA 0.287 4.630 4.340 0.004 0.000 0.228 330 L C 0.280 176.977 176.870 -0.288 0.000 1.123 330 L CA -0.037 54.812 54.840 0.015 0.000 0.890 330 L CB 0.185 42.220 42.059 -0.041 0.000 1.103 330 L HN -0.087 nan 8.230 nan 0.000 0.468 331 V N -2.707 117.109 119.914 -0.164 0.000 3.141 331 V HA 1.048 5.170 4.120 0.004 0.000 0.312 331 V C -0.138 175.914 176.094 -0.070 0.000 1.157 331 V CA 0.025 62.232 62.300 -0.154 0.000 1.041 331 V CB 1.234 33.006 31.823 -0.086 0.000 1.071 331 V HN 0.113 nan 8.190 nan 0.000 0.441 332 G N 0.563 109.361 108.800 -0.005 0.000 2.720 332 G HA2 0.650 4.612 3.960 0.004 0.000 0.295 332 G HA3 0.650 4.612 3.960 0.004 0.000 0.295 332 G C -2.371 172.631 174.900 0.170 0.000 1.437 332 G CA -0.715 44.419 45.100 0.056 0.000 0.886 332 G HN 1.175 nan 8.290 nan 0.000 0.509 333 L N 1.215 122.531 121.223 0.154 0.000 2.381 333 L HA 0.544 4.887 4.340 0.004 0.000 0.274 333 L C -0.414 176.581 176.870 0.208 0.000 0.988 333 L CA -0.859 54.098 54.840 0.195 0.000 0.824 333 L CB 1.815 43.956 42.059 0.137 0.000 1.263 333 L HN 0.718 nan 8.230 nan 0.000 0.410 334 H N 5.110 124.300 119.070 0.199 0.000 2.761 334 H HA 0.290 4.848 4.556 0.004 0.000 0.284 334 H C 0.439 175.818 175.328 0.085 0.000 1.105 334 H CA -0.060 56.066 56.048 0.131 0.000 1.352 334 H CB 0.941 30.831 29.762 0.213 0.000 1.423 334 H HN 0.745 nan 8.280 nan 0.000 0.464 335 R N 3.017 123.378 120.500 -0.233 0.000 2.092 335 R HA -0.072 4.271 4.340 0.004 0.000 0.231 335 R C 2.209 178.419 176.300 -0.151 0.000 1.119 335 R CA 1.220 57.244 56.100 -0.127 0.000 0.970 335 R CB 0.058 30.297 30.300 -0.100 0.000 0.864 335 R HN 0.600 nan 8.270 nan 0.000 0.440 336 A N 0.983 123.613 122.820 -0.317 0.000 1.972 336 A HA -0.166 4.156 4.320 0.004 0.000 0.219 336 A C 2.135 179.717 177.584 -0.004 0.000 1.169 336 A CA 1.987 53.933 52.037 -0.152 0.000 0.635 336 A CB -0.295 18.612 19.000 -0.155 0.000 0.810 336 A HN 0.433 nan 8.150 nan 0.000 0.446 337 S N -2.858 112.913 115.700 0.119 0.000 2.502 337 S HA 0.396 4.868 4.470 0.004 0.000 0.215 337 S C 1.471 176.129 174.600 0.098 0.000 1.009 337 S CA 1.116 59.422 58.200 0.177 0.000 0.908 337 S CB -0.049 63.334 63.200 0.305 0.000 0.801 337 S HN 1.896 nan 8.310 nan 0.000 0.505 338 G N 1.824 110.676 108.800 0.086 0.000 2.155 338 G HA2 -0.284 3.679 3.960 0.004 0.000 0.257 338 G HA3 -0.284 3.679 3.960 0.004 0.000 0.257 338 G C 0.062 174.974 174.900 0.019 0.000 0.983 338 G CA 0.055 45.179 45.100 0.041 0.000 0.676 338 G HN 0.582 nan 8.290 nan 0.000 0.528 339 R N -0.286 120.259 120.500 0.074 0.000 2.401 339 R HA 0.482 4.824 4.340 0.004 0.000 0.299 339 R C 0.518 176.783 176.300 -0.059 0.000 1.064 339 R CA 0.002 56.070 56.100 -0.053 0.000 1.000 339 R CB 0.698 30.944 30.300 -0.090 0.000 0.973 339 R HN 0.433 nan 8.270 nan 0.000 0.438 340 M N 3.527 123.011 119.600 -0.193 0.000 2.268 340 M HA 0.310 4.793 4.480 0.004 0.000 0.344 340 M C -1.571 174.540 176.300 -0.314 0.000 1.106 340 M CA -0.635 54.593 55.300 -0.119 0.000 1.010 340 M CB 1.003 33.554 32.600 -0.082 0.000 1.649 340 M HN 0.424 nan 8.290 nan 0.000 0.443 341 Y N 3.637 123.893 120.300 -0.074 0.000 2.341 341 Y HA 0.665 5.217 4.550 0.003 0.000 0.337 341 Y C -0.574 175.196 175.900 -0.217 0.000 1.014 341 Y CA -0.727 57.295 58.100 -0.129 0.000 1.111 341 Y CB 1.669 40.030 38.460 -0.166 0.000 1.194 341 Y HN 0.399 nan 8.280 nan 0.000 0.462 342 V N 3.905 123.747 119.914 -0.121 0.000 2.733 342 V HA 0.348 4.470 4.120 0.004 0.000 0.306 342 V C -0.755 175.222 176.094 -0.195 0.000 1.084 342 V CA -1.557 60.610 62.300 -0.222 0.000 0.905 342 V CB 1.655 33.382 31.823 -0.161 0.000 1.010 342 V HN 0.575 nan 8.190 nan 0.000 0.424 343 F N 4.917 124.807 119.950 -0.099 0.000 2.456 343 F HA 0.588 5.116 4.527 0.002 0.000 0.358 343 F C 0.510 176.204 175.800 -0.177 0.000 1.095 343 F CA -0.099 57.845 58.000 -0.094 0.000 1.216 343 F CB 0.905 39.876 39.000 -0.049 0.000 1.125 343 F HN 0.242 nan 8.300 nan 0.000 0.549 344 M N 4.154 123.775 119.600 0.036 0.000 2.550 344 M HA 0.378 4.860 4.480 0.004 0.000 0.292 344 M C -0.645 175.777 176.300 0.203 0.000 1.221 344 M CA -0.640 54.588 55.300 -0.119 0.000 0.873 344 M CB 2.515 34.654 32.600 -0.769 0.000 1.727 344 M HN 0.649 nan 8.290 nan 0.000 0.459 345 H N -0.336 118.769 119.070 0.058 0.000 2.961 345 H HA 0.690 5.248 4.556 0.003 0.000 0.371 345 H C -3.306 171.668 175.328 -0.590 0.000 1.190 345 H CA -1.763 54.182 56.048 -0.172 0.000 1.138 345 H CB 1.949 31.677 29.762 -0.057 0.000 1.816 345 H HN 0.286 nan 8.280 nan 0.000 0.551 346 P HA 0.096 nan 4.420 nan 0.000 0.279 346 P C -0.545 176.513 177.300 -0.404 0.000 1.276 346 P CA -0.130 62.286 63.100 -1.141 0.000 0.801 346 P CB 0.870 31.838 31.700 -1.219 0.000 1.127 347 D N -2.517 117.706 120.400 -0.294 0.000 2.723 347 D HA -0.125 4.517 4.640 0.004 0.000 0.236 347 D C 0.710 176.975 176.300 -0.058 0.000 1.138 347 D CA 1.256 55.189 54.000 -0.112 0.000 0.676 347 D CB -1.993 38.770 40.800 -0.061 0.000 1.069 347 D HN 0.646 nan 8.370 nan 0.000 0.430 348 G N 0.475 109.214 108.800 -0.101 0.000 2.441 348 G HA2 0.369 4.332 3.960 0.004 0.000 0.243 348 G HA3 0.369 4.332 3.960 0.004 0.000 0.243 348 G C 0.489 175.375 174.900 -0.023 0.000 1.281 348 G CA 0.252 45.305 45.100 -0.079 0.000 0.854 348 G HN 0.441 nan 8.290 nan 0.000 0.560 349 K N 0.087 120.466 120.400 -0.034 0.000 2.614 349 K HA 0.448 4.770 4.320 0.004 0.000 0.293 349 K C -1.069 175.533 176.600 0.003 0.000 1.045 349 K CA -1.061 55.235 56.287 0.014 0.000 0.880 349 K CB 0.867 33.370 32.500 0.006 0.000 1.552 349 K HN 0.323 nan 8.250 nan 0.000 0.404 350 E N 0.203 120.436 120.200 0.054 0.000 2.493 350 E HA 0.240 4.592 4.350 0.004 0.000 0.255 350 E C 0.731 177.344 176.600 0.022 0.000 0.999 350 E CA 2.185 58.627 56.400 0.068 0.000 0.934 350 E CB -0.150 29.600 29.700 0.083 0.000 0.940 350 E HN 0.845 nan 8.360 nan 0.000 0.473 351 G N 3.003 111.834 108.800 0.051 0.000 2.179 351 G HA2 -0.264 3.698 3.960 0.004 0.000 0.220 351 G HA3 -0.264 3.698 3.960 0.004 0.000 0.220 351 G C 0.708 175.426 174.900 -0.303 0.000 0.990 351 G CA 0.493 45.575 45.100 -0.029 0.000 0.646 351 G HN 0.881 nan 8.290 nan 0.000 0.517 352 T N -1.660 112.631 114.554 -0.439 0.000 3.134 352 T HA 0.234 4.586 4.350 0.004 0.000 0.260 352 T C 1.741 176.083 174.700 -0.597 0.000 1.027 352 T CA 0.863 62.310 62.100 -1.089 0.000 0.913 352 T CB -0.491 67.639 68.868 -1.229 0.000 1.046 352 T HN 0.718 nan 8.240 nan 0.000 0.553 353 H N 1.148 119.994 119.070 -0.374 0.000 2.559 353 H HA 0.233 4.787 4.556 -0.003 0.000 0.273 353 H C 0.887 176.172 175.328 -0.072 0.000 1.000 353 H CA 0.401 56.282 56.048 -0.278 0.000 1.195 353 H CB -0.104 29.064 29.762 -0.990 0.000 1.368 353 H HN 0.407 nan 8.280 nan 0.000 0.592 354 K N 0.298 120.490 120.400 -0.346 0.000 2.455 354 K HA 0.156 4.479 4.320 0.004 0.000 0.206 354 K C -0.619 175.962 176.600 -0.031 0.000 1.027 354 K CA -0.530 55.585 56.287 -0.286 0.000 1.113 354 K CB 0.509 32.744 32.500 -0.442 0.000 0.850 354 K HN -0.066 nan 8.250 nan 0.000 0.503 355 F N 2.436 122.178 119.950 -0.346 0.000 2.506 355 F HA 0.138 4.666 4.527 0.001 0.000 0.351 355 F C -1.757 173.862 175.800 -0.301 0.000 1.136 355 F CA -2.813 54.937 58.000 -0.416 0.000 1.298 355 F CB -0.099 38.395 39.000 -0.844 0.000 1.145 355 F HN -0.092 nan 8.300 nan 0.000 0.593 356 P HA 0.114 nan 4.420 nan 0.000 0.268 356 P C -1.092 176.146 177.300 -0.103 0.000 1.208 356 P CA -0.258 62.752 63.100 -0.150 0.000 0.777 356 P CB 0.420 32.013 31.700 -0.178 0.000 0.875 357 A N 2.392 125.109 122.820 -0.172 0.000 2.492 357 A HA 0.374 4.697 4.320 0.004 0.000 0.254 357 A C 1.460 179.074 177.584 0.051 0.000 1.091 357 A CA 0.435 52.450 52.037 -0.036 0.000 0.768 357 A CB -0.438 18.457 19.000 -0.175 0.000 1.028 357 A HN 0.590 nan 8.150 nan 0.000 0.498 358 A N 2.616 125.538 122.820 0.171 0.000 1.930 358 A HA 0.182 4.504 4.320 0.004 0.000 0.215 358 A C 0.831 178.596 177.584 0.301 0.000 1.176 358 A CA 1.150 53.316 52.037 0.214 0.000 0.632 358 A CB -0.005 19.135 19.000 0.235 0.000 0.819 358 A HN 0.832 nan 8.150 nan 0.000 0.445 359 E N -1.496 118.925 120.200 0.368 0.000 2.408 359 E HA 0.561 4.914 4.350 0.004 0.000 0.275 359 E C -1.613 175.185 176.600 0.331 0.000 0.935 359 E CA -0.693 55.927 56.400 0.366 0.000 0.775 359 E CB 1.998 31.993 29.700 0.492 0.000 1.277 359 E HN 0.269 nan 8.360 nan 0.000 0.455 360 I N 1.584 122.351 120.570 0.328 0.000 2.336 360 I HA 0.305 4.478 4.170 0.004 0.000 0.292 360 I C -0.777 175.563 176.117 0.373 0.000 0.991 360 I CA -0.627 60.852 61.300 0.298 0.000 1.227 360 I CB 0.574 38.692 38.000 0.197 0.000 1.366 360 I HN 0.235 nan 8.210 nan 0.000 0.466 361 W N 5.534 126.812 121.300 -0.036 0.000 2.496 361 W HA 0.543 5.207 4.660 0.007 0.000 0.327 361 W C -0.594 175.812 176.519 -0.189 0.000 1.086 361 W CA -1.001 56.273 57.345 -0.119 0.000 1.222 361 W CB 1.222 30.601 29.460 -0.135 0.000 1.304 361 W HN 0.003 nan 8.180 nan 0.000 0.547 362 V N 5.814 125.696 119.914 -0.053 0.000 2.378 362 V HA 0.413 4.536 4.120 0.004 0.000 0.288 362 V C -0.000 175.962 176.094 -0.219 0.000 1.016 362 V CA -0.904 61.205 62.300 -0.319 0.000 0.840 362 V CB 0.927 32.526 31.823 -0.374 0.000 0.994 362 V HN 0.332 nan 8.190 nan 0.000 0.431 363 M N 3.323 122.800 119.600 -0.204 0.000 2.364 363 M HA 0.459 4.941 4.480 0.004 0.000 0.334 363 M C -0.461 175.780 176.300 -0.099 0.000 1.107 363 M CA -0.696 54.567 55.300 -0.063 0.000 0.988 363 M CB 1.574 34.235 32.600 0.102 0.000 1.673 363 M HN 0.565 nan 8.290 nan 0.000 0.441 364 D N 2.310 122.658 120.400 -0.087 0.000 2.339 364 D HA 0.132 4.775 4.640 0.004 0.000 0.241 364 D C 0.913 177.138 176.300 -0.126 0.000 1.183 364 D CA 0.139 54.077 54.000 -0.104 0.000 0.859 364 D CB 1.219 41.952 40.800 -0.111 0.000 1.067 364 D HN 0.757 nan 8.370 nan 0.000 0.484 365 T N 0.721 115.206 114.554 -0.115 0.000 3.055 365 T HA -0.037 4.315 4.350 0.004 0.000 0.265 365 T C 1.872 176.442 174.700 -0.216 0.000 1.111 365 T CA 1.276 63.285 62.100 -0.151 0.000 1.118 365 T CB 0.037 68.772 68.868 -0.222 0.000 0.909 365 T HN 0.373 nan 8.240 nan 0.000 0.501 366 K N 1.991 122.292 120.400 -0.165 0.000 2.021 366 K HA 0.025 4.348 4.320 0.004 0.000 0.205 366 K C 2.568 179.035 176.600 -0.222 0.000 1.047 366 K CA 1.803 57.996 56.287 -0.156 0.000 0.943 366 K CB -1.665 30.776 32.500 -0.098 0.000 0.725 366 K HN 0.703 nan 8.250 nan 0.000 0.439 367 T N -2.084 112.339 114.554 -0.218 0.000 3.067 367 T HA 0.107 4.460 4.350 0.004 0.000 0.257 367 T C 0.723 175.224 174.700 -0.332 0.000 1.105 367 T CA 0.802 62.768 62.100 -0.223 0.000 1.104 367 T CB -0.267 68.507 68.868 -0.157 0.000 0.925 367 T HN 0.550 nan 8.240 nan 0.000 0.498 368 K N 0.728 120.832 120.400 -0.493 0.000 3.129 368 K HA -0.125 4.197 4.320 0.004 0.000 0.273 368 K C -0.677 175.731 176.600 -0.320 0.000 1.123 368 K CA 0.436 56.218 56.287 -0.842 0.000 0.800 368 K CB -1.121 30.646 32.500 -1.222 0.000 1.238 368 K HN 0.469 nan 8.250 nan 0.000 0.492 369 Q N 0.446 120.145 119.800 -0.169 0.000 2.387 369 Q HA 0.338 4.680 4.340 0.004 0.000 0.273 369 Q C -0.368 175.597 176.000 -0.059 0.000 1.089 369 Q CA -0.824 54.931 55.803 -0.080 0.000 0.824 369 Q CB 1.867 30.541 28.738 -0.107 0.000 1.367 369 Q HN 0.223 nan 8.270 nan 0.000 0.443 370 R N 0.839 121.290 120.500 -0.082 0.000 2.442 370 R HA 0.181 4.523 4.340 0.004 0.000 0.291 370 R C 0.837 177.033 176.300 -0.174 0.000 1.069 370 R CA 0.137 56.146 56.100 -0.151 0.000 1.022 370 R CB 0.415 30.530 30.300 -0.309 0.000 0.976 370 R HN 0.544 nan 8.270 nan 0.000 0.443 371 V N 0.751 120.565 119.914 -0.166 0.000 3.645 371 V HA 0.529 4.652 4.120 0.004 0.000 0.275 371 V C 0.176 176.178 176.094 -0.153 0.000 1.356 371 V CA 0.617 62.828 62.300 -0.148 0.000 1.051 371 V CB 0.209 31.958 31.823 -0.123 0.000 0.828 371 V HN 0.699 nan 8.190 nan 0.000 0.441 372 A N 1.251 123.961 122.820 -0.182 0.000 2.605 372 A HA 0.869 5.191 4.320 0.004 0.000 0.294 372 A C -0.786 176.681 177.584 -0.195 0.000 1.062 372 A CA -0.814 51.129 52.037 -0.158 0.000 0.682 372 A CB 1.463 20.407 19.000 -0.094 0.000 1.278 372 A HN 0.662 nan 8.150 nan 0.000 0.410 373 R N 0.798 121.196 120.500 -0.170 0.000 2.564 373 R HA 0.813 5.155 4.340 0.004 0.000 0.284 373 R C -1.184 175.115 176.300 -0.002 0.000 1.031 373 R CA -0.539 55.488 56.100 -0.122 0.000 0.904 373 R CB 1.239 31.316 30.300 -0.372 0.000 1.199 373 R HN 1.213 nan 8.270 nan 0.000 0.443 374 I N -1.926 118.701 120.570 0.095 0.000 3.074 374 I HA 0.629 4.801 4.170 0.004 0.000 0.310 374 I C -2.800 173.418 176.117 0.168 0.000 1.153 374 I CA -3.372 57.996 61.300 0.113 0.000 0.993 374 I CB 2.577 40.639 38.000 0.103 0.000 1.237 374 I HN 0.341 nan 8.210 nan 0.000 0.443 375 P HA 0.116 nan 4.420 nan 0.000 0.266 375 P C 0.634 178.050 177.300 0.193 0.000 1.195 375 P CA 0.148 63.354 63.100 0.178 0.000 0.768 375 P CB 0.789 32.578 31.700 0.148 0.000 0.838 376 G N 2.943 111.852 108.800 0.181 0.000 2.623 376 G HA2 -0.125 3.838 3.960 0.004 0.000 0.214 376 G HA3 -0.125 3.838 3.960 0.004 0.000 0.214 376 G C 0.408 175.358 174.900 0.083 0.000 1.138 376 G CA -0.248 44.942 45.100 0.151 0.000 0.794 376 G HN 0.534 nan 8.290 nan 0.000 0.535 377 R N 0.110 120.660 120.500 0.083 0.000 3.516 377 R HA -0.163 4.179 4.340 0.004 0.000 0.271 377 R C -0.153 176.130 176.300 -0.027 0.000 1.098 377 R CA 0.537 56.663 56.100 0.044 0.000 0.732 377 R CB -1.935 28.415 30.300 0.083 0.000 1.152 377 R HN 0.334 nan 8.270 nan 0.000 0.455 378 D N -2.717 117.648 120.400 -0.058 0.000 2.811 378 D HA -0.206 4.436 4.640 0.004 0.000 0.231 378 D C 0.320 176.495 176.300 -0.207 0.000 1.157 378 D CA 1.710 55.638 54.000 -0.120 0.000 0.716 378 D CB -1.030 39.711 40.800 -0.098 0.000 1.077 378 D HN 0.693 nan 8.370 nan 0.000 0.428 379 A N -0.396 122.230 122.820 -0.324 0.000 2.407 379 A HA 0.517 4.839 4.320 0.004 0.000 0.248 379 A C 1.371 178.479 177.584 -0.792 0.000 1.082 379 A CA -0.090 51.630 52.037 -0.527 0.000 0.785 379 A CB 0.524 19.160 19.000 -0.607 0.000 1.020 379 A HN 0.257 nan 8.150 nan 0.000 0.489 380 L N 0.482 121.424 121.223 -0.468 0.000 2.653 380 L HA 0.202 4.544 4.340 0.004 0.000 0.230 380 L C 0.546 177.518 176.870 0.169 0.000 1.055 380 L CA 0.442 55.183 54.840 -0.165 0.000 0.880 380 L CB 0.409 42.498 42.059 0.050 0.000 1.195 380 L HN 0.613 nan 8.230 nan 0.000 0.492 381 S N 0.210 116.058 115.700 0.246 0.000 2.569 381 S HA 0.794 5.266 4.470 0.004 0.000 0.280 381 S C -0.684 174.184 174.600 0.447 0.000 1.111 381 S CA -0.634 57.806 58.200 0.399 0.000 0.887 381 S CB 2.507 65.807 63.200 0.167 0.000 1.095 381 S HN 0.168 nan 8.310 nan 0.000 0.476 382 M N 0.083 119.860 119.600 0.295 0.000 2.716 382 M HA 0.852 5.334 4.480 0.004 0.000 0.278 382 M C -1.046 175.310 176.300 0.094 0.000 1.281 382 M CA -0.513 54.891 55.300 0.174 0.000 0.814 382 M CB 2.085 34.686 32.600 0.002 0.000 1.719 382 M HN 0.515 nan 8.290 nan 0.000 0.457 383 T N 0.669 115.273 114.554 0.083 0.000 2.889 383 T HA 0.695 5.048 4.350 0.004 0.000 0.315 383 T C -1.887 172.902 174.700 0.148 0.000 1.291 383 T CA -0.644 61.522 62.100 0.111 0.000 1.028 383 T CB 1.639 70.588 68.868 0.136 0.000 1.235 383 T HN 0.608 nan 8.240 nan 0.000 0.491 384 I N 3.044 123.689 120.570 0.124 0.000 2.474 384 I HA 0.441 4.614 4.170 0.004 0.000 0.294 384 I C -0.101 176.021 176.117 0.009 0.000 1.005 384 I CA -0.743 60.589 61.300 0.052 0.000 1.113 384 I CB 1.839 39.828 38.000 -0.017 0.000 1.289 384 I HN 0.710 nan 8.210 nan 0.000 0.436 385 D N 5.332 125.599 120.400 -0.221 0.000 2.349 385 D HA 0.177 4.820 4.640 0.004 0.000 0.232 385 D C 0.519 176.680 176.300 -0.231 0.000 1.071 385 D CA -0.347 53.374 54.000 -0.465 0.000 0.832 385 D CB 1.755 41.794 40.800 -1.268 0.000 1.086 385 D HN 0.366 nan 8.370 nan 0.000 0.504 386 Q N 2.460 122.170 119.800 -0.150 0.000 2.245 386 Q HA -0.104 4.238 4.340 0.004 0.000 0.201 386 Q C 1.350 177.295 176.000 -0.092 0.000 0.955 386 Q CA 1.070 56.807 55.803 -0.109 0.000 0.870 386 Q CB 0.150 28.820 28.738 -0.113 0.000 0.945 386 Q HN 0.532 nan 8.270 nan 0.000 0.461 387 Q N -0.016 119.715 119.800 -0.115 0.000 2.269 387 Q HA 0.019 4.362 4.340 0.004 0.000 0.201 387 Q C 1.171 177.132 176.000 -0.065 0.000 0.946 387 Q CA 0.904 56.661 55.803 -0.075 0.000 0.877 387 Q CB 0.347 29.047 28.738 -0.064 0.000 0.963 387 Q HN 0.054 nan 8.270 nan 0.000 0.472 388 R N 0.041 120.470 120.500 -0.119 0.000 2.476 388 R HA 0.228 4.570 4.340 0.004 0.000 0.276 388 R C -0.716 175.549 176.300 -0.058 0.000 0.941 388 R CA -0.066 55.986 56.100 -0.080 0.000 1.088 388 R CB 0.422 30.658 30.300 -0.107 0.000 1.216 388 R HN 0.103 nan 8.270 nan 0.000 0.533 389 N N 0.975 119.651 118.700 -0.040 0.000 2.708 389 N HA -0.200 4.543 4.740 0.004 0.000 0.255 389 N C -1.112 174.367 175.510 -0.052 0.000 1.046 389 N CA 0.906 53.972 53.050 0.026 0.000 0.715 389 N CB -1.221 37.307 38.487 0.068 0.000 0.895 389 N HN 0.230 nan 8.380 nan 0.000 0.545 390 L N -0.188 120.967 121.223 -0.113 0.000 2.354 390 L HA 0.666 5.009 4.340 0.004 0.000 0.264 390 L C 0.199 177.052 176.870 -0.027 0.000 1.008 390 L CA -0.678 54.122 54.840 -0.066 0.000 0.819 390 L CB 2.305 44.299 42.059 -0.108 0.000 1.339 390 L HN 0.164 nan 8.230 nan 0.000 0.420 391 M N 2.939 122.571 119.600 0.053 0.000 2.326 391 M HA 0.563 5.045 4.480 0.004 0.000 0.306 391 M C -1.893 174.533 176.300 0.209 0.000 1.054 391 M CA -0.487 54.845 55.300 0.053 0.000 0.922 391 M CB 1.855 34.346 32.600 -0.181 0.000 1.632 391 M HN 0.460 nan 8.290 nan 0.000 0.436 392 L N 3.737 125.066 121.223 0.177 0.000 2.322 392 L HA 0.705 5.048 4.340 0.004 0.000 0.279 392 L C 0.162 177.135 176.870 0.173 0.000 1.036 392 L CA -0.670 54.237 54.840 0.112 0.000 0.807 392 L CB 1.881 43.878 42.059 -0.104 0.000 1.226 392 L HN 0.794 nan 8.230 nan 0.000 0.433 393 T N 0.467 115.162 114.554 0.236 0.000 2.930 393 T HA 0.779 5.131 4.350 0.004 0.000 0.290 393 T C -0.997 173.783 174.700 0.133 0.000 1.052 393 T CA -0.803 61.462 62.100 0.274 0.000 1.017 393 T CB 2.212 71.334 68.868 0.423 0.000 1.137 393 T HN 0.375 nan 8.240 nan 0.000 0.511 394 L N 1.918 123.196 121.223 0.091 0.000 2.505 394 L HA 0.579 4.922 4.340 0.004 0.000 0.266 394 L C -0.602 176.237 176.870 -0.051 0.000 0.954 394 L CA -0.346 54.497 54.840 0.006 0.000 0.852 394 L CB 2.092 44.154 42.059 0.005 0.000 1.282 394 L HN 0.878 nan 8.230 nan 0.000 0.403 395 D N 1.992 122.350 120.400 -0.071 0.000 2.363 395 D HA 0.401 5.043 4.640 0.004 0.000 0.214 395 D C 1.091 177.333 176.300 -0.098 0.000 1.093 395 D CA 0.558 54.497 54.000 -0.102 0.000 0.837 395 D CB 0.798 41.543 40.800 -0.092 0.000 0.948 395 D HN 0.938 nan 8.370 nan 0.000 0.507 396 G N -0.791 107.954 108.800 -0.092 0.000 2.391 396 G HA2 -0.166 3.797 3.960 0.004 0.000 0.204 396 G HA3 -0.166 3.797 3.960 0.004 0.000 0.204 396 G C 1.077 175.933 174.900 -0.072 0.000 1.012 396 G CA 0.058 45.097 45.100 -0.101 0.000 0.651 396 G HN 0.766 nan 8.290 nan 0.000 0.494 397 G N -0.314 108.450 108.800 -0.060 0.000 2.599 397 G HA2 0.350 4.312 3.960 0.004 0.000 0.196 397 G HA3 0.350 4.312 3.960 0.004 0.000 0.196 397 G C 0.097 174.966 174.900 -0.052 0.000 1.148 397 G CA 0.596 45.671 45.100 -0.041 0.000 0.809 397 G HN 0.459 nan 8.290 nan 0.000 0.764 398 N N 0.436 119.097 118.700 -0.065 0.000 2.269 398 N HA 0.558 5.300 4.740 0.004 0.000 0.304 398 N C -1.341 174.119 175.510 -0.082 0.000 1.072 398 N CA -0.250 52.751 53.050 -0.082 0.000 0.802 398 N CB 3.021 41.468 38.487 -0.067 0.000 1.348 398 N HN -0.135 nan 8.380 nan 0.000 0.484 399 V N 2.227 122.073 119.914 -0.114 0.000 2.417 399 V HA 0.341 4.464 4.120 0.004 0.000 0.291 399 V C -0.216 175.828 176.094 -0.083 0.000 1.024 399 V CA -0.869 61.373 62.300 -0.096 0.000 0.861 399 V CB 1.307 33.041 31.823 -0.148 0.000 0.985 399 V HN 0.540 nan 8.190 nan 0.000 0.436 400 N N 3.364 122.043 118.700 -0.036 0.000 2.421 400 N HA 0.501 5.244 4.740 0.004 0.000 0.285 400 N C -0.851 174.602 175.510 -0.095 0.000 1.027 400 N CA -0.338 52.656 53.050 -0.094 0.000 0.918 400 N CB 2.509 40.969 38.487 -0.044 0.000 1.152 400 N HN 0.364 nan 8.380 nan 0.000 0.485 401 V N 3.156 122.959 119.914 -0.186 0.000 2.370 401 V HA 0.370 4.493 4.120 0.004 0.000 0.283 401 V C -0.857 175.117 176.094 -0.199 0.000 1.023 401 V CA -0.568 61.686 62.300 -0.078 0.000 0.857 401 V CB 0.037 31.878 31.823 0.030 0.000 0.985 401 V HN 0.505 nan 8.190 nan 0.000 0.443 402 Y N 1.697 122.023 120.300 0.044 0.000 2.446 402 Y HA 0.483 5.035 4.550 0.004 0.000 0.345 402 Y C 0.076 175.984 175.900 0.014 0.000 0.984 402 Y CA -1.017 57.101 58.100 0.031 0.000 1.058 402 Y CB 1.687 40.158 38.460 0.019 0.000 1.220 402 Y HN 0.652 nan 8.280 nan 0.000 0.455 403 D N 3.602 124.107 120.400 0.174 0.000 2.316 403 D HA 0.199 4.841 4.640 0.004 0.000 0.245 403 D C 0.083 176.424 176.300 0.068 0.000 1.171 403 D CA -0.250 53.807 54.000 0.094 0.000 0.856 403 D CB 0.603 41.449 40.800 0.076 0.000 1.090 403 D HN 0.578 nan 8.370 nan 0.000 0.476 404 I N 1.060 121.622 120.570 -0.014 0.000 3.762 404 I HA 0.207 4.379 4.170 0.004 0.000 0.333 404 I C 0.985 177.006 176.117 -0.160 0.000 1.566 404 I CA -0.469 60.784 61.300 -0.078 0.000 1.129 404 I CB 0.219 38.093 38.000 -0.209 0.000 1.218 404 I HN 0.203 nan 8.210 nan 0.000 0.456 405 S N -0.620 115.030 115.700 -0.084 0.000 2.515 405 S HA 0.103 4.575 4.470 0.004 0.000 0.231 405 S C 0.870 175.436 174.600 -0.056 0.000 0.987 405 S CA 0.320 58.475 58.200 -0.074 0.000 0.936 405 S CB -0.222 62.972 63.200 -0.009 0.000 0.766 405 S HN 0.571 nan 8.310 nan 0.000 0.528 406 Q N 0.330 120.108 119.800 -0.037 0.000 2.416 406 Q HA 0.445 4.788 4.340 0.004 0.000 0.279 406 Q C -2.248 173.742 176.000 -0.018 0.000 1.101 406 Q CA -2.337 53.454 55.803 -0.020 0.000 0.830 406 Q CB 1.069 29.806 28.738 -0.002 0.000 1.402 406 Q HN -0.026 nan 8.270 nan 0.000 0.445 407 P HA -0.169 nan 4.420 nan 0.000 0.216 407 P C -0.154 177.138 177.300 -0.013 0.000 1.153 407 P CA 1.310 64.391 63.100 -0.032 0.000 0.858 407 P CB 0.361 32.032 31.700 -0.048 0.000 0.789 408 E N 0.301 120.500 120.200 -0.001 0.000 2.152 408 E HA 0.167 4.520 4.350 0.004 0.000 0.285 408 E C -2.224 174.411 176.600 0.058 0.000 1.043 408 E CA -2.642 53.770 56.400 0.020 0.000 0.839 408 E CB 0.329 30.037 29.700 0.014 0.000 1.069 408 E HN 0.045 nan 8.360 nan 0.000 0.399 409 P HA 0.036 nan 4.420 nan 0.000 0.269 409 P C -1.293 176.124 177.300 0.195 0.000 1.209 409 P CA 0.146 63.320 63.100 0.124 0.000 0.776 409 P CB 0.537 32.252 31.700 0.024 0.000 0.876 410 K N 1.799 122.338 120.400 0.231 0.000 2.323 410 K HA 0.421 4.743 4.320 0.004 0.000 0.259 410 K C -0.753 175.966 176.600 0.197 0.000 0.947 410 K CA -1.026 55.375 56.287 0.191 0.000 0.819 410 K CB 1.446 34.008 32.500 0.102 0.000 1.109 410 K HN 0.278 nan 8.250 nan 0.000 0.429 411 L N 4.771 126.053 121.223 0.098 0.000 2.360 411 L HA 0.147 4.489 4.340 0.004 0.000 0.276 411 L C 0.261 177.056 176.870 -0.125 0.000 1.121 411 L CA 0.400 55.115 54.840 -0.209 0.000 0.845 411 L CB 0.292 42.225 42.059 -0.210 0.000 1.143 411 L HN 0.760 nan 8.230 nan 0.000 0.452 412 L N 4.745 125.879 121.223 -0.149 0.000 2.286 412 L HA 0.299 4.641 4.340 0.004 0.000 0.203 412 L C 0.748 177.581 176.870 -0.062 0.000 1.068 412 L CA 0.182 54.988 54.840 -0.056 0.000 0.811 412 L CB -0.242 41.819 42.059 0.002 0.000 0.989 412 L HN 0.780 nan 8.230 nan 0.000 0.467 413 R N -1.651 118.788 120.500 -0.102 0.000 2.774 413 R HA 0.429 4.771 4.340 0.004 0.000 0.279 413 R C -1.530 174.703 176.300 -0.111 0.000 1.022 413 R CA -0.729 55.323 56.100 -0.080 0.000 0.855 413 R CB 1.145 31.424 30.300 -0.037 0.000 1.279 413 R HN -0.318 nan 8.270 nan 0.000 0.485 414 T N 1.629 116.130 114.554 -0.088 0.000 2.841 414 T HA 0.508 4.860 4.350 0.004 0.000 0.283 414 T C -0.222 174.427 174.700 -0.086 0.000 1.000 414 T CA -0.662 61.383 62.100 -0.092 0.000 0.977 414 T CB 1.065 69.886 68.868 -0.079 0.000 0.979 414 T HN 0.377 nan 8.240 nan 0.000 0.446 415 I N 3.461 123.960 120.570 -0.119 0.000 2.306 415 I HA 0.241 4.413 4.170 0.004 0.000 0.288 415 I C 0.383 176.401 176.117 -0.165 0.000 1.036 415 I CA -0.747 60.454 61.300 -0.165 0.000 1.221 415 I CB 0.713 38.535 38.000 -0.297 0.000 1.385 415 I HN 0.421 nan 8.210 nan 0.000 0.472 416 E N 4.995 125.131 120.200 -0.108 0.000 2.313 416 E HA 0.263 4.616 4.350 0.004 0.000 0.276 416 E C 0.920 177.475 176.600 -0.074 0.000 1.031 416 E CA -0.073 56.279 56.400 -0.080 0.000 0.857 416 E CB 1.419 31.089 29.700 -0.050 0.000 1.040 416 E HN 0.884 nan 8.360 nan 0.000 0.408 417 G N 2.354 111.118 108.800 -0.059 0.000 2.198 417 G HA2 -0.318 3.644 3.960 0.004 0.000 0.257 417 G HA3 -0.318 3.644 3.960 0.004 0.000 0.257 417 G C 0.894 175.799 174.900 0.008 0.000 1.042 417 G CA 0.383 45.469 45.100 -0.024 0.000 0.791 417 G HN 0.614 nan 8.290 nan 0.000 0.502 418 A N -1.336 121.450 122.820 -0.057 0.000 2.066 418 A HA 0.682 5.005 4.320 0.004 0.000 0.218 418 A C 1.514 179.274 177.584 0.294 0.000 1.157 418 A CA 2.135 54.153 52.037 -0.032 0.000 0.670 418 A CB 0.035 18.836 19.000 -0.332 0.000 0.804 418 A HN 2.398 nan 8.150 nan 0.000 0.453 419 A N -1.823 121.101 122.820 0.174 0.000 2.601 419 A HA 0.604 4.926 4.320 0.004 0.000 0.291 419 A C 0.084 177.721 177.584 0.088 0.000 1.075 419 A CA -0.111 52.041 52.037 0.192 0.000 0.671 419 A CB 0.251 19.303 19.000 0.087 0.000 1.277 419 A HN 0.087 nan 8.150 nan 0.000 0.417 420 E N -0.171 120.074 120.200 0.075 0.000 2.140 420 E HA 0.319 4.671 4.350 0.004 0.000 0.191 420 E C 0.525 177.124 176.600 -0.000 0.000 0.973 420 E CA 1.009 57.432 56.400 0.038 0.000 0.829 420 E CB 0.366 30.101 29.700 0.057 0.000 0.781 420 E HN 0.868 nan 8.360 nan 0.000 0.466 421 A N 1.253 124.061 122.820 -0.020 0.000 3.158 421 A HA 0.301 4.623 4.320 0.004 0.000 0.302 421 A C -0.802 176.721 177.584 -0.101 0.000 1.162 421 A CA -0.428 51.572 52.037 -0.061 0.000 0.824 421 A CB 1.040 20.024 19.000 -0.027 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 1.042 116.676 115.700 -0.109 0.000 2.472 422 S HA 0.722 5.195 4.470 0.004 0.000 0.303 422 S C 0.175 174.676 174.600 -0.165 0.000 1.099 422 S CA -0.487 57.636 58.200 -0.127 0.000 1.077 422 S CB 0.773 63.925 63.200 -0.079 0.000 1.031 422 S HN 0.582 nan 8.310 nan 0.000 0.487 423 L N 3.653 124.751 121.223 -0.208 0.000 3.014 423 L HA 0.462 4.804 4.340 0.004 0.000 0.263 423 L C 0.275 177.064 176.870 -0.134 0.000 1.207 423 L CA 0.005 54.705 54.840 -0.235 0.000 1.017 423 L CB 0.371 42.154 42.059 -0.461 0.000 1.360 423 L HN 0.618 nan 8.230 nan 0.000 0.560 424 Q N 0.954 120.699 119.800 -0.091 0.000 2.268 424 Q HA 0.475 4.818 4.340 0.004 0.000 0.266 424 Q C -2.029 173.966 176.000 -0.010 0.000 1.006 424 Q CA -0.169 55.615 55.803 -0.033 0.000 0.824 424 Q CB 3.635 32.351 28.738 -0.038 0.000 1.306 424 Q HN -0.064 nan 8.270 nan 0.000 0.424 425 V N 3.546 123.466 119.914 0.010 0.000 2.823 425 V HA 0.645 4.767 4.120 0.004 0.000 0.312 425 V C -1.685 174.415 176.094 0.010 0.000 1.072 425 V CA -0.140 62.159 62.300 -0.002 0.000 0.937 425 V CB 2.399 34.191 31.823 -0.052 0.000 1.013 425 V HN 0.927 nan 8.190 nan 0.000 0.430 426 Q N 3.976 123.791 119.800 0.025 0.000 2.345 426 Q HA 0.497 4.839 4.340 0.004 0.000 0.275 426 Q C -1.698 174.357 176.000 0.091 0.000 1.063 426 Q CA -0.489 55.366 55.803 0.087 0.000 0.819 426 Q CB 2.964 31.782 28.738 0.133 0.000 1.356 426 Q HN 0.695 nan 8.270 nan 0.000 0.418 427 F N 0.810 120.838 119.950 0.130 0.000 2.410 427 F HA 0.107 4.637 4.527 0.004 0.000 0.334 427 F C 1.021 176.980 175.800 0.266 0.000 1.134 427 F CA -0.165 57.930 58.000 0.158 0.000 1.227 427 F CB 0.568 39.606 39.000 0.062 0.000 1.194 427 F HN 0.445 nan 8.300 nan 0.000 0.571 428 H N 4.559 123.919 119.070 0.483 0.000 2.929 428 H HA 0.092 4.651 4.556 0.005 0.000 0.317 428 H C -2.175 173.307 175.328 0.256 0.000 1.031 428 H CA -1.500 54.794 56.048 0.409 0.000 1.466 428 H CB 0.828 30.817 29.762 0.378 0.000 1.482 428 H HN 0.221 nan 8.280 nan 0.000 0.561 429 P HA -0.000 nan 4.420 nan 0.000 0.268 429 P C -0.745 176.678 177.300 0.205 0.000 1.204 429 P CA -0.123 63.055 63.100 0.128 0.000 0.768 429 P CB 1.042 32.748 31.700 0.011 0.000 0.842 430 V N 2.908 122.894 119.914 0.120 0.000 2.540 430 V HA 0.583 4.705 4.120 0.004 0.000 0.302 430 V C 1.081 177.202 176.094 0.045 0.000 1.035 430 V CA 0.547 62.901 62.300 0.091 0.000 0.873 430 V CB 0.737 32.602 31.823 0.070 0.000 0.992 430 V HN 1.058 nan 8.190 nan 0.000 0.428 431 G N 3.920 112.746 108.800 0.043 0.000 2.596 431 G HA2 0.143 4.106 3.960 0.004 0.000 0.295 431 G HA3 0.143 4.106 3.960 0.004 0.000 0.295 431 G C 1.054 175.965 174.900 0.018 0.000 1.240 431 G CA 0.624 45.739 45.100 0.025 0.000 0.985 431 G HN 2.392 nan 8.290 nan 0.000 0.555 432 G N -3.034 105.771 108.800 0.009 0.000 2.176 432 G HA2 0.001 3.964 3.960 0.004 0.000 0.232 432 G HA3 0.001 3.964 3.960 0.004 0.000 0.232 432 G C 0.856 175.762 174.900 0.011 0.000 0.986 432 G CA 1.451 46.554 45.100 0.006 0.000 0.643 432 G HN 1.922 nan 8.290 nan 0.000 0.522 433 T N 0.000 114.561 114.554 0.012 0.000 3.816 433 T HA 0.000 4.352 4.350 0.004 0.000 0.228 433 T CA 0.000 62.108 62.100 0.014 0.000 1.349 433 T CB 0.000 68.876 68.868 0.013 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658