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 2agz_1_A 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 0.000 176.303 176.300 0.006 0.000 0.893 73 R CA 0.000 56.102 56.100 0.004 0.000 0.921 73 R CB 0.000 30.303 30.300 0.004 0.000 0.687 74 E N 1.061 121.265 120.200 0.007 0.000 2.413 74 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 74 E C -1.340 175.269 176.600 0.014 0.000 0.958 74 E CA -1.046 55.360 56.400 0.010 0.000 0.779 74 E CB 3.057 32.762 29.700 0.008 0.000 1.278 74 E HN 0.186 nan 8.360 nan 0.000 0.456 75 V N 1.970 121.896 119.914 0.020 0.000 2.638 75 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 75 V C -0.861 175.255 176.094 0.037 0.000 1.052 75 V CA -0.901 61.414 62.300 0.025 0.000 0.885 75 V CB 1.783 33.621 31.823 0.026 0.000 0.999 75 V HN 0.521 nan 8.190 nan 0.000 0.424 76 L N 5.569 126.814 121.223 0.037 0.000 2.361 76 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 76 L C 0.529 177.440 176.870 0.068 0.000 1.113 76 L CA 0.877 55.748 54.840 0.051 0.000 0.849 76 L CB 0.892 42.975 42.059 0.041 0.000 1.155 76 L HN 0.954 nan 8.230 nan 0.000 0.452 77 T N 1.927 116.553 114.554 0.121 0.000 2.912 77 T HA 0.931 5.281 4.350 -0.000 0.000 0.288 77 T C 0.063 174.842 174.700 0.131 0.000 1.030 77 T CA -0.245 61.935 62.100 0.134 0.000 1.020 77 T CB 1.717 70.716 68.868 0.220 0.000 1.056 77 T HN 0.774 nan 8.240 nan 0.000 0.480 78 G N -1.211 107.543 108.800 -0.078 0.000 3.251 78 G HA2 0.611 4.571 3.960 -0.000 0.000 0.248 78 G HA3 0.611 4.571 3.960 -0.000 0.000 0.248 78 G C 0.712 175.330 174.900 -0.470 0.000 1.320 78 G CA -0.537 44.467 45.100 -0.160 0.000 0.982 78 G HN 1.893 nan 8.290 nan 0.000 0.575 79 G N -1.234 107.411 108.800 -0.258 0.000 2.143 79 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 79 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 79 G C 0.323 175.094 174.900 -0.216 0.000 0.991 79 G CA 0.565 45.538 45.100 -0.212 0.000 0.689 79 G HN 0.801 nan 8.290 nan 0.000 0.522 80 H N 0.423 119.515 119.070 0.037 0.000 2.551 80 H HA 0.553 5.108 4.556 -0.000 0.000 0.358 80 H C 0.590 175.940 175.328 0.037 0.000 1.151 80 H CA 0.387 56.454 56.048 0.031 0.000 1.374 80 H CB 1.347 31.125 29.762 0.026 0.000 1.473 80 H HN 0.205 nan 8.280 nan 0.000 0.574 81 S N 0.610 116.411 115.700 0.168 0.000 2.652 81 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 81 S C 0.324 174.972 174.600 0.080 0.000 1.243 81 S CA -0.895 57.367 58.200 0.103 0.000 0.999 81 S CB 1.299 64.542 63.200 0.072 0.000 0.973 81 S HN 0.307 nan 8.310 nan 0.000 0.544 82 V N 3.048 122.995 119.914 0.055 0.000 2.720 82 V HA -0.044 4.075 4.120 -0.000 0.000 0.307 82 V C 1.616 177.708 176.094 -0.005 0.000 1.071 82 V CA 0.802 63.112 62.300 0.016 0.000 1.199 82 V CB 0.744 32.569 31.823 0.005 0.000 0.900 82 V HN 1.130 nan 8.190 nan 0.000 0.494 83 S N 2.996 118.681 115.700 -0.025 0.000 2.489 83 S HA 0.216 4.686 4.470 -0.000 0.000 0.228 83 S C 0.708 175.283 174.600 -0.041 0.000 0.995 83 S CA 0.355 58.536 58.200 -0.032 0.000 0.934 83 S CB 0.071 63.246 63.200 -0.041 0.000 0.771 83 S HN 1.098 nan 8.310 nan 0.000 0.522 84 A N 2.562 125.350 122.820 -0.052 0.000 2.340 84 A HA 0.774 5.094 4.320 -0.000 0.000 0.331 84 A C -2.692 174.856 177.584 -0.061 0.000 1.140 84 A CA -2.310 49.691 52.037 -0.061 0.000 0.801 84 A CB 0.677 19.630 19.000 -0.078 0.000 1.234 84 A HN 0.277 nan 8.150 nan 0.000 0.469 85 P HA 0.064 nan 4.420 nan 0.000 0.269 85 P C 0.231 177.474 177.300 -0.095 0.000 1.215 85 P CA 0.067 63.129 63.100 -0.063 0.000 0.780 85 P CB 0.599 32.272 31.700 -0.045 0.000 0.898 86 Q N 0.910 120.615 119.800 -0.159 0.000 2.152 86 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 86 Q C 1.835 177.740 176.000 -0.158 0.000 0.985 86 Q CA 1.645 57.232 55.803 -0.361 0.000 0.863 86 Q CB -0.142 28.256 28.738 -0.566 0.000 0.904 86 Q HN 0.611 nan 8.270 nan 0.000 0.422 87 E N 0.364 120.547 120.200 -0.028 0.000 2.331 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 87 E C 0.782 177.508 176.600 0.211 0.000 1.008 87 E CA 0.960 57.422 56.400 0.103 0.000 0.843 87 E CB -0.220 29.526 29.700 0.075 0.000 0.761 87 E HN 0.324 nan 8.360 nan 0.000 0.507 88 N N 0.504 119.260 118.700 0.093 0.000 2.353 88 N HA 0.066 4.805 4.740 -0.000 0.000 0.185 88 N C -0.073 175.525 175.510 0.147 0.000 1.098 88 N CA 0.112 53.166 53.050 0.008 0.000 0.872 88 N CB 0.338 38.736 38.487 -0.150 0.000 0.970 88 N HN 0.132 nan 8.380 nan 0.000 0.467 89 R N 0.795 121.404 120.500 0.181 0.000 2.349 89 R HA 0.497 4.837 4.340 -0.000 0.000 0.299 89 R C 0.150 176.511 176.300 0.100 0.000 1.027 89 R CA -0.431 55.705 56.100 0.060 0.000 0.958 89 R CB 1.456 31.753 30.300 -0.005 0.000 1.047 89 R HN 0.128 nan 8.270 nan 0.000 0.468 90 I N -1.483 118.990 120.570 -0.163 0.000 3.002 90 I HA 0.527 4.697 4.170 -0.000 0.000 0.310 90 I C -1.359 174.426 176.117 -0.552 0.000 1.087 90 I CA -1.311 59.845 61.300 -0.239 0.000 1.017 90 I CB 2.011 39.872 38.000 -0.231 0.000 1.226 90 I HN 0.423 nan 8.210 nan 0.000 0.443 91 Y N 2.902 123.196 120.300 -0.009 0.000 2.326 91 Y HA 0.587 5.137 4.550 -0.000 0.000 0.329 91 Y C -0.541 175.353 175.900 -0.010 0.000 0.973 91 Y CA -0.920 57.181 58.100 0.001 0.000 1.162 91 Y CB 2.144 40.593 38.460 -0.019 0.000 1.147 91 Y HN 0.272 nan 8.280 nan 0.000 0.456 92 V N 5.232 125.216 119.914 0.117 0.000 2.328 92 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 92 V C -0.091 176.006 176.094 0.004 0.000 1.021 92 V CA -0.729 61.611 62.300 0.066 0.000 0.838 92 V CB 1.114 33.007 31.823 0.116 0.000 0.999 92 V HN 0.704 nan 8.190 nan 0.000 0.447 93 M N 4.806 124.383 119.600 -0.038 0.000 2.193 93 M HA 0.323 4.803 4.480 -0.000 0.000 0.342 93 M C -0.323 175.885 176.300 -0.152 0.000 1.413 93 M CA -0.183 55.054 55.300 -0.105 0.000 1.191 93 M CB 0.065 32.601 32.600 -0.107 0.000 1.633 93 M HN 0.553 nan 8.290 nan 0.000 0.458 94 D N 2.405 122.674 120.400 -0.218 0.000 2.380 94 D HA 0.156 4.795 4.640 -0.000 0.000 0.230 94 D C 0.868 177.072 176.300 -0.160 0.000 1.154 94 D CA 0.180 54.062 54.000 -0.196 0.000 0.859 94 D CB 0.966 41.591 40.800 -0.291 0.000 1.045 94 D HN 0.757 nan 8.370 nan 0.000 0.495 95 S N 2.160 117.780 115.700 -0.132 0.000 2.423 95 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 95 S C 1.130 175.698 174.600 -0.055 0.000 1.014 95 S CA 0.437 58.570 58.200 -0.112 0.000 0.965 95 S CB -0.418 62.732 63.200 -0.083 0.000 0.785 95 S HN 0.483 nan 8.310 nan 0.000 0.495 96 V N 1.679 121.584 119.914 -0.016 0.000 5.830 96 V HA -0.240 3.880 4.120 -0.000 0.000 0.274 96 V C 0.831 176.945 176.094 0.033 0.000 0.632 96 V CA 0.981 63.300 62.300 0.032 0.000 0.594 96 V CB -2.996 28.853 31.823 0.044 0.000 0.249 96 V HN 0.607 nan 8.190 nan 0.000 0.697 97 F N 0.780 120.670 119.950 -0.100 0.000 2.154 97 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 97 F C 2.115 177.841 175.800 -0.124 0.000 1.087 97 F CA 2.527 60.459 58.000 -0.114 0.000 1.274 97 F CB 0.061 38.992 39.000 -0.115 0.000 1.009 97 F HN 0.348 nan 8.300 nan 0.000 0.485 98 M N -1.080 118.456 119.600 -0.106 0.000 2.358 98 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 98 M C 0.109 175.952 176.300 -0.763 0.000 1.064 98 M CA 1.509 56.583 55.300 -0.377 0.000 1.093 98 M CB -0.920 31.493 32.600 -0.311 0.000 1.401 98 M HN 0.147 nan 8.290 nan 0.000 0.440 99 H N -0.440 118.584 119.070 -0.076 0.000 2.597 99 H HA 0.186 4.742 4.556 -0.000 0.000 0.225 99 H C 0.627 175.921 175.328 -0.056 0.000 1.422 99 H CA -0.411 55.605 56.048 -0.054 0.000 1.335 99 H CB 0.319 30.071 29.762 -0.018 0.000 1.783 99 H HN 0.093 nan 8.280 nan 0.000 0.513 100 L N 2.069 123.253 121.223 -0.065 0.000 2.353 100 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 100 L C 2.200 179.070 176.870 0.000 0.000 1.133 100 L CA 1.732 56.494 54.840 -0.129 0.000 0.798 100 L CB -0.333 41.527 42.059 -0.333 0.000 0.922 100 L HN 0.424 nan 8.230 nan 0.000 0.445 101 T N -4.310 110.353 114.554 0.181 0.000 3.160 101 T HA -0.072 4.278 4.350 -0.000 0.000 0.257 101 T C 1.219 175.986 174.700 0.112 0.000 1.147 101 T CA 0.710 62.949 62.100 0.232 0.000 1.064 101 T CB -0.283 68.704 68.868 0.198 0.000 0.949 101 T HN 0.493 nan 8.240 nan 0.000 0.526 102 E N 1.914 122.157 120.200 0.072 0.000 2.989 102 E HA 0.218 4.568 4.350 -0.000 0.000 0.207 102 E C -0.057 176.550 176.600 0.011 0.000 0.989 102 E CA -0.371 56.057 56.400 0.048 0.000 1.186 102 E CB 0.456 30.189 29.700 0.055 0.000 1.141 102 E HN 0.634 nan 8.360 nan 0.000 0.454 103 S N 1.269 116.948 115.700 -0.035 0.000 2.576 103 S HA 0.247 4.716 4.470 -0.000 0.000 0.272 103 S C 0.212 174.758 174.600 -0.090 0.000 1.352 103 S CA -0.448 57.702 58.200 -0.085 0.000 1.021 103 S CB 1.089 64.204 63.200 -0.142 0.000 0.887 103 S HN 0.383 nan 8.310 nan 0.000 0.542 104 R N -0.430 119.984 120.500 -0.143 0.000 2.712 104 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 104 R C -2.235 173.919 176.300 -0.244 0.000 1.032 104 R CA -0.888 55.117 56.100 -0.159 0.000 0.874 104 R CB 0.405 30.656 30.300 -0.081 0.000 1.256 104 R HN 0.501 nan 8.270 nan 0.000 0.468 105 V N 2.353 122.158 119.914 -0.181 0.000 2.407 105 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 105 V C -0.239 175.826 176.094 -0.048 0.000 1.037 105 V CA -0.724 61.500 62.300 -0.126 0.000 0.900 105 V CB 0.980 32.780 31.823 -0.039 0.000 0.983 105 V HN 0.578 nan 8.190 nan 0.000 0.459 106 H N 2.984 122.076 119.070 0.036 0.000 2.489 106 H HA 0.527 5.083 4.556 -0.000 0.000 0.322 106 H C -0.414 174.803 175.328 -0.185 0.000 1.091 106 H CA -0.709 55.311 56.048 -0.046 0.000 1.291 106 H CB 1.844 31.737 29.762 0.219 0.000 1.436 106 H HN 0.415 nan 8.280 nan 0.000 0.480 107 V N 5.287 124.962 119.914 -0.399 0.000 2.394 107 V HA 0.227 4.347 4.120 -0.000 0.000 0.282 107 V C -0.472 175.218 176.094 -0.674 0.000 1.031 107 V CA -0.571 61.423 62.300 -0.510 0.000 0.881 107 V CB 0.189 31.747 31.823 -0.442 0.000 0.982 107 V HN 0.603 nan 8.190 nan 0.000 0.451 108 Y N 1.427 121.498 120.300 -0.381 0.000 2.524 108 Y HA 0.448 4.998 4.550 -0.000 0.000 0.344 108 Y C 0.134 175.926 175.900 -0.180 0.000 1.012 108 Y CA -0.890 57.068 58.100 -0.237 0.000 1.068 108 Y CB 1.810 40.194 38.460 -0.127 0.000 1.249 108 Y HN 0.564 nan 8.280 nan 0.000 0.468 109 D N 1.451 121.878 120.400 0.046 0.000 2.313 109 D HA 0.009 4.649 4.640 -0.000 0.000 0.239 109 D C 0.307 176.621 176.300 0.022 0.000 1.142 109 D CA -0.250 53.739 54.000 -0.018 0.000 0.847 109 D CB 0.657 41.416 40.800 -0.068 0.000 1.082 109 D HN 0.613 nan 8.370 nan 0.000 0.480 110 Y N 1.759 122.076 120.300 0.027 0.000 2.509 110 Y HA -0.050 4.499 4.550 -0.000 0.000 0.293 110 Y C 1.929 177.847 175.900 0.031 0.000 1.133 110 Y CA 1.197 59.307 58.100 0.018 0.000 1.283 110 Y CB -0.661 37.817 38.460 0.029 0.000 1.001 110 Y HN 0.293 nan 8.280 nan 0.000 0.555 111 T N -1.602 112.652 114.554 -0.500 0.000 3.023 111 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 111 T C 1.004 175.633 174.700 -0.119 0.000 1.093 111 T CA 1.071 62.964 62.100 -0.345 0.000 1.129 111 T CB -0.441 68.185 68.868 -0.402 0.000 0.899 111 T HN 0.614 nan 8.240 nan 0.000 0.491 112 N N -0.402 118.249 118.700 -0.080 0.000 2.082 112 N HA 0.254 4.994 4.740 -0.000 0.000 0.228 112 N C 1.321 176.841 175.510 0.016 0.000 1.341 112 N CA 0.302 53.335 53.050 -0.028 0.000 0.873 112 N CB -0.057 38.409 38.487 -0.035 0.000 1.137 112 N HN 0.498 nan 8.380 nan 0.000 0.505 113 G N 0.810 109.639 108.800 0.049 0.000 2.168 113 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 113 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 113 G C -0.140 174.909 174.900 0.248 0.000 0.977 113 G CA 0.594 45.764 45.100 0.117 0.000 0.659 113 G HN 0.677 nan 8.290 nan 0.000 0.533 114 K N -0.031 120.463 120.400 0.156 0.000 2.368 114 K HA 0.436 4.756 4.320 -0.000 0.000 0.282 114 K C 0.060 176.693 176.600 0.055 0.000 1.035 114 K CA -0.854 55.501 56.287 0.113 0.000 0.973 114 K CB 0.083 32.597 32.500 0.023 0.000 0.957 114 K HN 0.101 nan 8.250 nan 0.000 0.474 115 F N 5.987 125.807 119.950 -0.216 0.000 2.506 115 F HA 0.089 4.616 4.527 -0.000 0.000 0.371 115 F C 0.398 175.988 175.800 -0.351 0.000 1.078 115 F CA -0.016 57.610 58.000 -0.623 0.000 1.195 115 F CB 0.459 39.132 39.000 -0.545 0.000 1.099 115 F HN 0.537 nan 8.300 nan 0.000 0.548 116 L N 5.213 126.012 121.223 -0.706 0.000 2.515 116 L HA 0.472 4.812 4.340 -0.000 0.000 0.223 116 L C 1.035 177.689 176.870 -0.360 0.000 1.079 116 L CA 0.383 54.988 54.840 -0.392 0.000 0.857 116 L CB -0.332 41.543 42.059 -0.307 0.000 1.050 116 L HN 0.865 nan 8.230 nan 0.000 0.476 117 G N 0.457 108.828 108.800 -0.716 0.000 2.356 117 G HA2 0.365 4.325 3.960 -0.000 0.000 0.288 117 G HA3 0.365 4.325 3.960 -0.000 0.000 0.288 117 G C -1.517 173.152 174.900 -0.386 0.000 1.302 117 G CA -0.298 44.612 45.100 -0.316 0.000 0.887 117 G HN -0.026 nan 8.290 nan 0.000 0.521 118 M N -1.916 117.655 119.600 -0.048 0.000 2.682 118 M HA 0.788 5.268 4.480 -0.000 0.000 0.272 118 M C -1.773 174.512 176.300 -0.025 0.000 1.232 118 M CA -1.101 54.216 55.300 0.029 0.000 0.849 118 M CB 2.138 34.907 32.600 0.282 0.000 1.695 118 M HN 0.731 nan 8.290 nan 0.000 0.481 119 V N 2.012 121.844 119.914 -0.136 0.000 2.483 119 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 119 V C -2.343 173.561 176.094 -0.317 0.000 1.027 119 V CA -1.323 60.718 62.300 -0.431 0.000 0.855 119 V CB 1.999 33.380 31.823 -0.738 0.000 0.995 119 V HN 0.720 nan 8.190 nan 0.000 0.424 120 P HA 0.232 nan 4.420 nan 0.000 0.276 120 P C 0.157 177.414 177.300 -0.072 0.000 1.230 120 P CA 0.012 63.076 63.100 -0.059 0.000 0.776 120 P CB 1.126 32.870 31.700 0.074 0.000 0.888 121 T N -0.863 113.656 114.554 -0.058 0.000 3.393 121 T HA 0.539 4.889 4.350 -0.000 0.000 0.298 121 T C 0.722 175.370 174.700 -0.087 0.000 1.004 121 T CA 0.263 62.324 62.100 -0.065 0.000 0.956 121 T CB -0.482 68.320 68.868 -0.110 0.000 1.182 121 T HN 0.608 nan 8.240 nan 0.000 0.497 122 A N 1.876 124.667 122.820 -0.048 0.000 5.584 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.303 122 A C -0.020 177.554 177.584 -0.017 0.000 1.923 122 A CA 0.825 52.823 52.037 -0.066 0.000 0.717 122 A CB -1.743 17.052 19.000 -0.341 0.000 1.281 122 A HN 1.131 nan 8.150 nan 0.000 0.379 123 F N 2.374 122.229 119.950 -0.160 0.000 2.444 123 F HA 0.483 5.010 4.527 -0.000 0.000 0.360 123 F C 0.978 176.741 175.800 -0.062 0.000 1.106 123 F CA 0.542 58.492 58.000 -0.083 0.000 1.170 123 F CB -0.173 38.798 39.000 -0.049 0.000 1.113 123 F HN 1.000 nan 8.300 nan 0.000 0.521 124 N N 3.665 121.997 118.700 -0.614 0.000 2.696 124 N HA -0.183 4.557 4.740 -0.000 0.000 0.256 124 N C -0.144 175.261 175.510 -0.176 0.000 1.031 124 N CA 0.742 53.493 53.050 -0.498 0.000 0.730 124 N CB -0.937 37.114 38.487 -0.726 0.000 0.894 124 N HN 0.997 nan 8.380 nan 0.000 0.544 125 G N 0.736 109.438 108.800 -0.162 0.000 2.544 125 G HA2 0.262 4.222 3.960 -0.000 0.000 0.242 125 G HA3 0.262 4.222 3.960 -0.000 0.000 0.242 125 G C -0.433 174.391 174.900 -0.127 0.000 1.247 125 G CA -0.245 44.793 45.100 -0.103 0.000 0.840 125 G HN 0.609 nan 8.290 nan 0.000 0.578 126 H N -0.907 118.020 119.070 -0.238 0.000 2.670 126 H HA 0.639 5.195 4.556 -0.000 0.000 0.361 126 H C -0.927 174.322 175.328 -0.132 0.000 1.169 126 H CA -0.641 55.282 56.048 -0.208 0.000 1.198 126 H CB 2.591 32.155 29.762 -0.330 0.000 1.700 126 H HN 0.406 nan 8.280 nan 0.000 0.542 127 V N 1.925 121.978 119.914 0.232 0.000 3.012 127 V HA 0.318 4.438 4.120 -0.000 0.000 0.307 127 V C -1.579 174.712 176.094 0.327 0.000 1.166 127 V CA -0.421 62.050 62.300 0.286 0.000 0.974 127 V CB 2.470 34.325 31.823 0.054 0.000 1.040 127 V HN 1.000 nan 8.190 nan 0.000 0.428 128 Q N 3.593 123.520 119.800 0.211 0.000 2.534 128 Q HA 0.784 5.124 4.340 -0.000 0.000 0.290 128 Q C -2.160 173.697 176.000 -0.238 0.000 0.991 128 Q CA -0.929 54.855 55.803 -0.032 0.000 0.783 128 Q CB 2.382 31.068 28.738 -0.086 0.000 1.470 128 Q HN 0.482 nan 8.270 nan 0.000 0.406 129 V N 1.699 121.395 119.914 -0.363 0.000 2.547 129 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 129 V C 0.230 176.051 176.094 -0.456 0.000 1.040 129 V CA -0.455 61.522 62.300 -0.539 0.000 0.913 129 V CB 1.511 32.913 31.823 -0.702 0.000 0.992 129 V HN 0.915 nan 8.190 nan 0.000 0.449 130 S N 3.201 118.533 115.700 -0.613 0.000 2.563 130 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 130 S C 0.929 175.418 174.600 -0.185 0.000 1.331 130 S CA -0.229 57.732 58.200 -0.397 0.000 1.047 130 S CB 0.227 63.190 63.200 -0.397 0.000 0.859 130 S HN 0.697 nan 8.310 nan 0.000 0.514 131 N N 2.081 120.740 118.700 -0.069 0.000 2.289 131 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 131 N C 1.066 176.564 175.510 -0.021 0.000 1.016 131 N CA 1.465 54.493 53.050 -0.037 0.000 0.872 131 N CB -0.526 37.959 38.487 -0.003 0.000 0.973 131 N HN 0.937 nan 8.380 nan 0.000 0.433 132 D N -0.992 119.397 120.400 -0.019 0.000 2.349 132 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 132 D C 1.230 177.546 176.300 0.026 0.000 1.029 132 D CA 0.666 54.670 54.000 0.006 0.000 0.879 132 D CB -0.472 40.334 40.800 0.009 0.000 0.906 132 D HN 0.193 nan 8.370 nan 0.000 0.528 133 G N 0.624 109.420 108.800 -0.007 0.000 2.184 133 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.264 133 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.264 133 G C 1.076 176.062 174.900 0.143 0.000 0.975 133 G CA 0.643 45.795 45.100 0.088 0.000 0.642 133 G HN 0.487 nan 8.290 nan 0.000 0.536 134 K N -0.757 119.658 120.400 0.026 0.000 2.314 134 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 134 K C 0.840 177.439 176.600 -0.002 0.000 1.045 134 K CA 0.644 56.953 56.287 0.037 0.000 0.988 134 K CB 0.145 32.659 32.500 0.023 0.000 0.783 134 K HN 0.169 nan 8.250 nan 0.000 0.484 135 K N 0.707 121.032 120.400 -0.126 0.000 2.443 135 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 135 K C -0.703 175.671 176.600 -0.378 0.000 0.972 135 K CA -0.599 55.581 56.287 -0.177 0.000 0.833 135 K CB 2.201 34.601 32.500 -0.167 0.000 1.317 135 K HN -0.100 nan 8.250 nan 0.000 0.441 136 I N 2.077 122.520 120.570 -0.212 0.000 2.404 136 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 136 I C -0.668 175.428 176.117 -0.034 0.000 0.992 136 I CA -0.856 60.299 61.300 -0.242 0.000 1.149 136 I CB 0.899 38.840 38.000 -0.099 0.000 1.315 136 I HN 0.376 nan 8.210 nan 0.000 0.446 137 Y N 3.693 124.057 120.300 0.107 0.000 2.360 137 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 137 Y C 0.670 176.796 175.900 0.378 0.000 1.039 137 Y CA -0.934 57.321 58.100 0.258 0.000 1.109 137 Y CB 2.062 40.630 38.460 0.179 0.000 1.201 137 Y HN 0.503 nan 8.280 nan 0.000 0.458 138 T N 0.969 115.845 114.554 0.538 0.000 2.930 138 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 138 T C -0.814 173.947 174.700 0.101 0.000 1.052 138 T CA -1.018 61.248 62.100 0.277 0.000 1.017 138 T CB 2.179 71.119 68.868 0.121 0.000 1.137 138 T HN 0.711 nan 8.240 nan 0.000 0.511 139 M N 1.989 121.409 119.600 -0.300 0.000 2.327 139 M HA 0.607 5.087 4.480 -0.000 0.000 0.298 139 M C -1.222 174.961 176.300 -0.196 0.000 1.065 139 M CA -0.140 54.938 55.300 -0.370 0.000 0.916 139 M CB 1.965 33.992 32.600 -0.954 0.000 1.630 139 M HN 1.048 nan 8.290 nan 0.000 0.442 140 T N 1.558 116.049 114.554 -0.104 0.000 2.711 140 T HA 0.624 4.974 4.350 -0.000 0.000 0.302 140 T C -1.556 173.070 174.700 -0.123 0.000 1.373 140 T CA -0.304 61.721 62.100 -0.124 0.000 1.000 140 T CB 2.191 70.935 68.868 -0.206 0.000 1.483 140 T HN 0.697 nan 8.240 nan 0.000 0.499 141 T N 2.000 116.463 114.554 -0.151 0.000 2.848 141 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 141 T C -1.611 172.921 174.700 -0.280 0.000 0.995 141 T CA -0.242 61.786 62.100 -0.121 0.000 0.970 141 T CB 0.624 69.517 68.868 0.041 0.000 0.976 141 T HN 0.441 nan 8.240 nan 0.000 0.441 142 Y N 1.330 121.584 120.300 -0.077 0.000 2.549 142 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 142 Y C 0.773 176.512 175.900 -0.268 0.000 1.053 142 Y CA -1.032 57.028 58.100 -0.067 0.000 1.105 142 Y CB 1.621 40.056 38.460 -0.040 0.000 1.258 142 Y HN 0.572 nan 8.280 nan 0.000 0.478 143 H N 0.208 119.363 119.070 0.141 0.000 2.821 143 H HA 0.203 4.759 4.556 -0.000 0.000 0.373 143 H C -0.050 175.310 175.328 0.053 0.000 1.165 143 H CA -0.617 55.465 56.048 0.058 0.000 1.154 143 H CB 2.222 31.980 29.762 -0.008 0.000 1.765 143 H HN 0.808 nan 8.280 nan 0.000 0.549 144 E N 0.737 121.021 120.200 0.141 0.000 2.160 144 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 144 E C 0.559 177.199 176.600 0.066 0.000 0.991 144 E CA 1.006 57.449 56.400 0.071 0.000 0.810 144 E CB 0.367 30.094 29.700 0.044 0.000 0.742 144 E HN 0.204 nan 8.360 nan 0.000 0.466 145 R N -0.453 120.092 120.500 0.076 0.000 2.642 145 R HA 0.269 4.609 4.340 -0.000 0.000 0.435 145 R C 0.744 177.064 176.300 0.033 0.000 1.046 145 R CA -0.141 55.984 56.100 0.042 0.000 1.103 145 R CB 0.106 30.415 30.300 0.016 0.000 1.425 145 R HN 0.189 nan 8.270 nan 0.000 0.586 146 I N -0.666 119.952 120.570 0.081 0.000 4.701 146 I HA -0.477 3.693 4.170 -0.000 0.000 0.046 146 I C 1.409 177.466 176.117 -0.100 0.000 0.626 146 I CA 2.535 63.868 61.300 0.056 0.000 0.723 146 I CB -1.430 36.592 38.000 0.036 0.000 0.675 146 I HN 0.249 nan 8.210 nan 0.000 0.157 147 T N 0.268 114.747 114.554 -0.124 0.000 3.086 147 T HA 0.338 4.688 4.350 -0.000 0.000 0.250 147 T C 0.408 174.983 174.700 -0.209 0.000 1.074 147 T CA 0.312 62.290 62.100 -0.203 0.000 0.988 147 T CB -0.045 68.748 68.868 -0.126 0.000 0.988 147 T HN 0.747 nan 8.240 nan 0.000 0.530 148 R N -0.771 119.638 120.500 -0.152 0.000 2.766 148 R HA 0.665 5.005 4.340 -0.000 0.000 0.270 148 R C -0.118 176.170 176.300 -0.020 0.000 1.035 148 R CA -0.594 55.443 56.100 -0.104 0.000 0.911 148 R CB 0.459 30.724 30.300 -0.059 0.000 1.243 148 R HN 0.381 nan 8.270 nan 0.000 0.460 149 G N 0.920 109.730 108.800 0.017 0.000 2.710 149 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.668 149 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.668 149 G C -1.226 173.759 174.900 0.141 0.000 1.320 149 G CA -0.189 44.950 45.100 0.065 0.000 0.860 149 G HN 0.814 nan 8.290 nan 0.000 0.538 150 K N -0.016 120.442 120.400 0.097 0.000 2.401 150 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 150 K C 0.940 177.569 176.600 0.048 0.000 1.018 150 K CA -0.214 56.119 56.287 0.077 0.000 0.981 150 K CB 0.393 32.909 32.500 0.026 0.000 0.933 150 K HN 0.687 nan 8.250 nan 0.000 0.477 151 R N 2.001 122.483 120.500 -0.029 0.000 2.390 151 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 151 R C -1.133 175.063 176.300 -0.173 0.000 1.070 151 R CA -0.180 55.727 56.100 -0.321 0.000 1.014 151 R CB 0.871 31.015 30.300 -0.259 0.000 1.007 151 R HN 0.555 nan 8.270 nan 0.000 0.466 152 S N 3.444 119.046 115.700 -0.164 0.000 2.733 152 S HA 0.204 4.673 4.470 -0.000 0.000 0.307 152 S C -1.530 173.074 174.600 0.007 0.000 1.127 152 S CA -0.914 57.266 58.200 -0.034 0.000 1.097 152 S CB 1.358 64.574 63.200 0.027 0.000 1.003 152 S HN 0.565 nan 8.310 nan 0.000 0.477 153 D N 2.665 123.053 120.400 -0.020 0.000 2.225 153 D HA 0.529 5.169 4.640 -0.000 0.000 0.248 153 D C 0.027 176.350 176.300 0.039 0.000 1.096 153 D CA -0.122 53.876 54.000 -0.003 0.000 0.863 153 D CB 1.547 42.324 40.800 -0.037 0.000 1.156 153 D HN 0.385 nan 8.370 nan 0.000 0.450 154 V N -0.730 119.234 119.914 0.083 0.000 3.114 154 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 154 V C -0.665 175.509 176.094 0.134 0.000 1.168 154 V CA -0.919 61.460 62.300 0.133 0.000 1.015 154 V CB 1.871 33.832 31.823 0.230 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.189 122.207 119.914 0.174 0.000 2.472 155 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 155 V C 0.007 176.279 176.094 0.296 0.000 1.037 155 V CA -0.242 62.195 62.300 0.229 0.000 0.908 155 V CB 1.502 33.465 31.823 0.233 0.000 0.985 155 V HN 1.054 nan 8.190 nan 0.000 0.454 156 E N 2.679 123.124 120.200 0.409 0.000 2.212 156 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 156 E C -1.470 175.458 176.600 0.546 0.000 0.902 156 E CA -0.740 55.973 56.400 0.521 0.000 0.779 156 E CB 2.638 32.824 29.700 0.810 0.000 1.172 156 E HN 0.401 nan 8.360 nan 0.000 0.409 157 V N 2.581 122.688 119.914 0.323 0.000 2.398 157 V HA 0.323 4.443 4.120 -0.000 0.000 0.286 157 V C -1.010 175.157 176.094 0.121 0.000 1.026 157 V CA -0.675 61.820 62.300 0.326 0.000 0.868 157 V CB 0.326 32.248 31.823 0.165 0.000 0.982 157 V HN 0.593 nan 8.190 nan 0.000 0.443 158 W N 1.864 123.225 121.300 0.101 0.000 2.666 158 W HA 0.477 5.137 4.660 -0.000 0.000 0.334 158 W C -0.083 176.449 176.519 0.022 0.000 1.051 158 W CA -0.845 56.541 57.345 0.069 0.000 1.224 158 W CB 1.214 30.748 29.460 0.124 0.000 1.405 158 W HN 0.571 nan 8.180 nan 0.000 0.513 159 D N 1.157 121.677 120.400 0.200 0.000 2.390 159 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 159 D C 1.056 177.468 176.300 0.186 0.000 1.144 159 D CA 0.425 54.508 54.000 0.139 0.000 0.880 159 D CB 1.554 42.406 40.800 0.087 0.000 1.182 159 D HN 0.430 nan 8.370 nan 0.000 0.451 160 A N 3.646 126.551 122.820 0.142 0.000 1.968 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 160 A C 1.596 179.297 177.584 0.195 0.000 1.169 160 A CA 1.134 53.282 52.037 0.184 0.000 0.638 160 A CB -0.102 19.029 19.000 0.218 0.000 0.812 160 A HN 0.656 nan 8.150 nan 0.000 0.446 161 D N -0.689 119.796 120.400 0.141 0.000 2.216 161 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 161 D C 1.574 177.940 176.300 0.110 0.000 0.960 161 D CA 0.736 54.800 54.000 0.108 0.000 0.861 161 D CB -0.052 40.792 40.800 0.073 0.000 0.985 161 D HN 0.162 nan 8.370 nan 0.000 0.493 162 K N 0.459 120.931 120.400 0.120 0.000 2.361 162 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 162 K C 0.736 177.442 176.600 0.176 0.000 1.039 162 K CA -0.140 56.220 56.287 0.123 0.000 1.001 162 K CB 0.518 33.073 32.500 0.093 0.000 0.795 162 K HN 0.165 nan 8.250 nan 0.000 0.495 163 L N 2.402 123.764 121.223 0.232 0.000 3.678 163 L HA -0.219 4.121 4.340 -0.000 0.000 0.425 163 L C -0.241 176.952 176.870 0.538 0.000 1.240 163 L CA 0.792 55.840 54.840 0.347 0.000 0.876 163 L CB -2.371 39.822 42.059 0.223 0.000 1.766 163 L HN 0.222 nan 8.230 nan 0.000 0.917 164 T N -3.239 111.575 114.554 0.433 0.000 2.885 164 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 164 T C -0.445 174.141 174.700 -0.190 0.000 1.019 164 T CA -0.785 61.443 62.100 0.213 0.000 1.010 164 T CB 2.317 71.231 68.868 0.075 0.000 1.022 164 T HN 0.144 nan 8.240 nan 0.000 0.466 165 F N 1.784 121.154 119.950 -0.965 0.000 2.495 165 F HA 0.316 4.843 4.527 -0.000 0.000 0.365 165 F C 1.062 176.524 175.800 -0.563 0.000 1.090 165 F CA -0.225 56.971 58.000 -1.340 0.000 1.235 165 F CB 0.638 38.909 39.000 -1.215 0.000 1.119 165 F HN 0.830 nan 8.300 nan 0.000 0.562 166 E N 3.923 123.351 120.200 -1.286 0.000 2.207 166 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 166 E C -0.477 175.462 176.600 -1.102 0.000 0.914 166 E CA 0.080 55.952 56.400 -0.881 0.000 0.914 166 E CB 0.384 29.832 29.700 -0.419 0.000 0.893 166 E HN 0.612 nan 8.360 nan 0.000 0.479 167 K N 0.618 120.287 120.400 -1.218 0.000 2.597 167 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 167 K C -1.521 174.983 176.600 -0.160 0.000 0.975 167 K CA -0.782 55.133 56.287 -0.621 0.000 0.867 167 K CB 2.110 34.463 32.500 -0.245 0.000 1.465 167 K HN -0.100 nan 8.250 nan 0.000 0.417 168 E N 2.552 122.863 120.200 0.186 0.000 2.183 168 E HA 0.435 4.785 4.350 -0.000 0.000 0.271 168 E C -1.180 175.510 176.600 0.149 0.000 0.919 168 E CA -0.935 55.634 56.400 0.281 0.000 0.781 168 E CB 1.292 31.181 29.700 0.314 0.000 1.140 168 E HN 0.541 nan 8.360 nan 0.000 0.402 169 I N 3.102 123.762 120.570 0.150 0.000 2.389 169 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 169 I C -0.333 175.853 176.117 0.114 0.000 0.999 169 I CA -0.737 60.633 61.300 0.116 0.000 1.129 169 I CB 1.968 40.035 38.000 0.112 0.000 1.288 169 I HN 0.390 nan 8.210 nan 0.000 0.444 170 S N 7.055 122.805 115.700 0.083 0.000 2.528 170 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 170 S C -0.116 174.483 174.600 -0.001 0.000 1.297 170 S CA -0.461 57.765 58.200 0.042 0.000 1.052 170 S CB 0.548 63.760 63.200 0.020 0.000 0.917 170 S HN 0.331 nan 8.310 nan 0.000 0.492 171 L N 4.018 125.201 121.223 -0.067 0.000 2.322 171 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 171 L C -2.099 174.594 176.870 -0.295 0.000 1.012 171 L CA -2.621 52.067 54.840 -0.254 0.000 0.815 171 L CB 1.081 43.061 42.059 -0.131 0.000 1.295 171 L HN 0.372 nan 8.230 nan 0.000 0.438 172 P HA 0.109 nan 4.420 nan 0.000 0.271 172 P C -2.511 174.692 177.300 -0.161 0.000 1.218 172 P CA -1.383 61.549 63.100 -0.280 0.000 0.780 172 P CB -0.061 31.449 31.700 -0.316 0.000 0.901 173 P HA 0.076 nan 4.420 nan 0.000 0.225 173 P C 0.103 177.391 177.300 -0.020 0.000 1.768 173 P CA 0.275 63.344 63.100 -0.052 0.000 0.943 173 P CB -0.612 31.065 31.700 -0.039 0.000 1.936 174 K N -0.019 120.369 120.400 -0.021 0.000 2.625 174 K HA 0.163 4.483 4.320 -0.000 0.000 0.190 174 K C 0.275 176.893 176.600 0.030 0.000 1.174 174 K CA -0.730 55.568 56.287 0.019 0.000 1.103 174 K CB 0.079 32.594 32.500 0.026 0.000 0.900 174 K HN -0.047 nan 8.250 nan 0.000 0.540 175 R N 0.646 121.148 120.500 0.004 0.000 2.679 175 R HA 0.160 4.500 4.340 -0.000 0.000 0.268 175 R C 0.055 176.363 176.300 0.012 0.000 1.044 175 R CA -0.491 55.605 56.100 -0.007 0.000 1.105 175 R CB 0.326 30.599 30.300 -0.045 0.000 0.989 175 R HN 0.025 nan 8.270 nan 0.000 0.447 176 V N 3.053 122.958 119.914 -0.016 0.000 2.540 176 V HA 0.002 4.122 4.120 -0.000 0.000 0.297 176 V C -0.358 175.758 176.094 0.036 0.000 1.024 176 V CA 0.511 62.844 62.300 0.055 0.000 1.105 176 V CB 0.323 32.172 31.823 0.043 0.000 0.938 176 V HN 0.847 nan 8.190 nan 0.000 0.482 177 Q N 5.406 125.301 119.800 0.158 0.000 2.347 177 Q HA 0.719 5.059 4.340 -0.000 0.000 0.262 177 Q C 0.085 176.235 176.000 0.251 0.000 0.980 177 Q CA 0.090 56.017 55.803 0.206 0.000 0.867 177 Q CB 1.803 30.713 28.738 0.286 0.000 1.242 177 Q HN 1.072 nan 8.270 nan 0.000 0.453 178 G N 1.321 110.294 108.800 0.288 0.000 2.349 178 G HA2 0.265 4.225 3.960 -0.000 0.000 0.294 178 G HA3 0.265 4.225 3.960 -0.000 0.000 0.294 178 G C -1.291 173.788 174.900 0.298 0.000 1.380 178 G CA -1.042 44.246 45.100 0.312 0.000 0.811 178 G HN 0.415 nan 8.290 nan 0.000 0.519 179 L N 0.502 121.864 121.223 0.232 0.000 2.473 179 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 179 L C 0.536 177.444 176.870 0.063 0.000 1.215 179 L CA -0.587 54.274 54.840 0.035 0.000 0.823 179 L CB 0.360 42.365 42.059 -0.090 0.000 1.099 179 L HN 0.446 nan 8.230 nan 0.000 0.483 180 N N 1.611 120.197 118.700 -0.190 0.000 3.303 180 N HA 0.094 4.834 4.740 -0.000 0.000 0.304 180 N C -0.848 174.642 175.510 -0.034 0.000 1.302 180 N CA 0.042 52.981 53.050 -0.185 0.000 1.213 180 N CB -0.120 38.174 38.487 -0.322 0.000 1.481 180 N HN 0.343 nan 8.380 nan 0.000 0.546 181 Y N 0.554 120.964 120.300 0.183 0.000 2.411 181 Y HA -0.032 4.518 4.550 -0.000 0.000 0.333 181 Y C 1.768 177.777 175.900 0.182 0.000 1.186 181 Y CA -0.296 57.928 58.100 0.206 0.000 1.381 181 Y CB 0.748 39.362 38.460 0.257 0.000 1.273 181 Y HN 0.192 nan 8.280 nan 0.000 0.546 182 D N 2.509 123.090 120.400 0.301 0.000 2.133 182 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 182 D C 2.103 178.517 176.300 0.190 0.000 0.997 182 D CA 1.740 55.868 54.000 0.213 0.000 0.840 182 D CB -0.441 40.459 40.800 0.166 0.000 0.947 182 D HN 0.898 nan 8.370 nan 0.000 0.452 183 G N -0.102 108.808 108.800 0.183 0.000 2.776 183 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 183 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 183 G C 1.434 176.323 174.900 -0.019 0.000 1.145 183 G CA -0.058 45.084 45.100 0.070 0.000 0.791 183 G HN 0.268 nan 8.290 nan 0.000 0.530 184 L N -1.284 119.979 121.223 0.067 0.000 2.509 184 L HA 0.380 4.720 4.340 -0.000 0.000 0.222 184 L C 0.088 177.010 176.870 0.086 0.000 1.123 184 L CA 0.093 54.915 54.840 -0.031 0.000 0.856 184 L CB 0.261 42.340 42.059 0.034 0.000 0.985 184 L HN 0.165 nan 8.230 nan 0.000 0.456 185 F N 1.014 120.946 119.950 -0.031 0.000 3.051 185 F HA 0.466 4.993 4.527 -0.000 0.000 0.363 185 F C -0.439 175.363 175.800 0.003 0.000 1.257 185 F CA -0.778 57.210 58.000 -0.020 0.000 1.126 185 F CB 0.466 39.501 39.000 0.059 0.000 1.476 185 F HN -0.236 nan 8.300 nan 0.000 0.576 186 R N 2.855 123.188 120.500 -0.278 0.000 3.003 186 R HA 0.600 4.940 4.340 -0.000 0.000 0.251 186 R C -1.158 174.963 176.300 -0.298 0.000 1.265 186 R CA -0.824 55.130 56.100 -0.243 0.000 1.026 186 R CB 2.054 32.264 30.300 -0.148 0.000 1.307 186 R HN 0.707 nan 8.270 nan 0.000 0.475 187 Q N -0.676 119.018 119.800 -0.177 0.000 2.462 187 Q HA 0.420 4.760 4.340 -0.000 0.000 0.285 187 Q C -0.901 175.073 176.000 -0.042 0.000 1.035 187 Q CA -0.892 54.841 55.803 -0.116 0.000 0.799 187 Q CB 1.717 30.422 28.738 -0.055 0.000 1.452 187 Q HN 0.614 nan 8.270 nan 0.000 0.404 188 T N -0.886 113.686 114.554 0.031 0.000 2.856 188 T HA 0.074 4.424 4.350 -0.000 0.000 0.306 188 T C 1.017 175.760 174.700 0.070 0.000 1.062 188 T CA 0.398 62.558 62.100 0.100 0.000 1.083 188 T CB 0.688 69.685 68.868 0.215 0.000 0.984 188 T HN 0.624 nan 8.240 nan 0.000 0.542 189 T N 1.556 116.156 114.554 0.076 0.000 2.759 189 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 189 T C 1.645 176.375 174.700 0.049 0.000 1.042 189 T CA 1.797 63.932 62.100 0.059 0.000 1.140 189 T CB -0.613 68.296 68.868 0.067 0.000 0.864 189 T HN 0.947 nan 8.240 nan 0.000 0.455 190 D N 0.746 121.181 120.400 0.058 0.000 2.378 190 D HA 0.085 4.725 4.640 -0.000 0.000 0.222 190 D C 1.597 177.901 176.300 0.006 0.000 0.980 190 D CA 0.931 54.952 54.000 0.034 0.000 0.907 190 D CB -0.925 39.900 40.800 0.041 0.000 0.899 190 D HN 0.494 nan 8.370 nan 0.000 0.527 191 G N 0.558 109.366 108.800 0.013 0.000 2.184 191 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 191 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 191 G C 1.112 175.969 174.900 -0.073 0.000 0.975 191 G CA 0.604 45.706 45.100 0.003 0.000 0.642 191 G HN 0.469 nan 8.290 nan 0.000 0.536 192 K N -1.093 119.201 120.400 -0.177 0.000 2.228 192 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 192 K C 0.309 176.462 176.600 -0.746 0.000 1.051 192 K CA 0.740 56.733 56.287 -0.491 0.000 0.960 192 K CB 0.168 32.257 32.500 -0.685 0.000 0.743 192 K HN 0.437 nan 8.250 nan 0.000 0.458 193 F N 0.476 120.386 119.950 -0.066 0.000 2.520 193 F HA 0.404 4.930 4.527 -0.000 0.000 0.322 193 F C 0.178 175.877 175.800 -0.170 0.000 1.103 193 F CA -1.123 56.809 58.000 -0.112 0.000 0.926 193 F CB 1.298 40.248 39.000 -0.085 0.000 1.154 193 F HN -0.273 nan 8.300 nan 0.000 0.453 194 I N 3.171 123.705 120.570 -0.059 0.000 2.428 194 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 194 I C -0.781 175.251 176.117 -0.143 0.000 1.019 194 I CA -0.692 60.494 61.300 -0.190 0.000 1.351 194 I CB 1.300 39.130 38.000 -0.283 0.000 1.412 194 I HN 0.231 nan 8.210 nan 0.000 0.513 195 V N 7.317 127.092 119.914 -0.233 0.000 2.443 195 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 195 V C -0.432 175.519 176.094 -0.237 0.000 1.021 195 V CA -0.591 61.514 62.300 -0.325 0.000 0.848 195 V CB 1.378 32.841 31.823 -0.600 0.000 0.998 195 V HN 0.519 nan 8.190 nan 0.000 0.424 196 L N 2.329 123.477 121.223 -0.124 0.000 2.371 196 L HA 0.904 5.244 4.340 -0.000 0.000 0.262 196 L C -0.609 176.215 176.870 -0.077 0.000 1.006 196 L CA -0.965 53.880 54.840 0.008 0.000 0.818 196 L CB 1.850 44.032 42.059 0.205 0.000 1.354 196 L HN 0.466 nan 8.230 nan 0.000 0.415 197 Q N 1.792 121.509 119.800 -0.138 0.000 2.267 197 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 197 Q C -1.193 174.738 176.000 -0.115 0.000 0.923 197 Q CA 0.200 55.862 55.803 -0.235 0.000 0.925 197 Q CB 0.931 29.337 28.738 -0.555 0.000 1.195 197 Q HN 0.744 nan 8.270 nan 0.000 0.417 198 N N 1.785 120.472 118.700 -0.022 0.000 2.430 198 N HA 0.803 5.543 4.740 -0.000 0.000 0.298 198 N C -1.585 174.023 175.510 0.164 0.000 1.130 198 N CA -0.408 52.681 53.050 0.066 0.000 0.894 198 N CB 1.990 40.531 38.487 0.090 0.000 1.209 198 N HN 0.624 nan 8.380 nan 0.000 0.503 199 A N -0.103 122.825 122.820 0.179 0.000 2.456 199 A HA 0.426 4.746 4.320 -0.000 0.000 0.288 199 A C 0.205 177.868 177.584 0.132 0.000 1.042 199 A CA -0.565 51.601 52.037 0.215 0.000 0.738 199 A CB 0.529 19.716 19.000 0.311 0.000 1.266 199 A HN 0.615 nan 8.150 nan 0.000 0.407 200 S N 1.805 117.567 115.700 0.102 0.000 2.540 200 S HA 0.194 4.664 4.470 -0.000 0.000 0.222 200 S C -0.536 174.098 174.600 0.056 0.000 1.008 200 S CA 0.550 58.792 58.200 0.071 0.000 0.939 200 S CB -0.399 62.835 63.200 0.057 0.000 0.865 200 S HN 0.608 nan 8.310 nan 0.000 0.499 201 P HA 0.492 nan 4.420 nan 0.000 0.267 201 P C 0.240 177.581 177.300 0.068 0.000 1.289 201 P CA -0.047 63.089 63.100 0.060 0.000 0.866 201 P CB 0.024 31.742 31.700 0.031 0.000 1.309 202 A N 1.388 124.247 122.820 0.064 0.000 2.540 202 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 202 A C 0.734 178.386 177.584 0.114 0.000 1.061 202 A CA 0.279 52.359 52.037 0.071 0.000 0.758 202 A CB -0.246 18.789 19.000 0.057 0.000 0.991 202 A HN 0.382 nan 8.150 nan 0.000 0.502 203 T N 0.193 114.831 114.554 0.141 0.000 2.875 203 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 203 T C -0.012 174.776 174.700 0.147 0.000 0.995 203 T CA 0.117 62.342 62.100 0.209 0.000 1.060 203 T CB 1.040 70.113 68.868 0.342 0.000 0.967 203 T HN 1.749 nan 8.240 nan 0.000 0.476 204 S N 1.715 117.494 115.700 0.131 0.000 2.625 204 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 204 S C -1.247 173.395 174.600 0.071 0.000 1.161 204 S CA -1.157 57.103 58.200 0.100 0.000 0.820 204 S CB 0.900 64.159 63.200 0.100 0.000 1.137 204 S HN 0.790 nan 8.310 nan 0.000 0.470 205 I N 1.539 122.145 120.570 0.061 0.000 2.362 205 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 205 I C 0.732 176.850 176.117 0.003 0.000 0.994 205 I CA -0.582 60.721 61.300 0.006 0.000 1.158 205 I CB 1.602 39.607 38.000 0.009 0.000 1.315 205 I HN 0.930 nan 8.210 nan 0.000 0.451 206 G N 7.206 116.014 108.800 0.013 0.000 2.377 206 G HA2 0.611 4.570 3.960 -0.000 0.000 0.299 206 G HA3 0.611 4.570 3.960 -0.000 0.000 0.299 206 G C -0.531 174.250 174.900 -0.198 0.000 1.150 206 G CA -0.345 44.747 45.100 -0.013 0.000 0.847 206 G HN 0.363 nan 8.290 nan 0.000 0.501 207 I N 1.937 122.245 120.570 -0.436 0.000 2.418 207 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 207 I C -0.393 175.540 176.117 -0.308 0.000 1.008 207 I CA -0.892 60.219 61.300 -0.315 0.000 1.104 207 I CB 1.408 39.216 38.000 -0.320 0.000 1.264 207 I HN 0.042 nan 8.210 nan 0.000 0.438 208 V N 5.117 124.989 119.914 -0.071 0.000 2.417 208 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 208 V C -0.054 176.120 176.094 0.134 0.000 1.024 208 V CA -0.654 61.661 62.300 0.024 0.000 0.861 208 V CB 2.099 33.951 31.823 0.049 0.000 0.985 208 V HN 0.637 nan 8.190 nan 0.000 0.436 209 D N 4.225 124.718 120.400 0.154 0.000 2.352 209 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 209 D C 0.921 177.181 176.300 -0.068 0.000 1.224 209 D CA 0.029 54.073 54.000 0.073 0.000 0.879 209 D CB 1.887 42.771 40.800 0.140 0.000 1.057 209 D HN 0.239 nan 8.370 nan 0.000 0.491 210 V N 4.688 124.496 119.914 -0.175 0.000 2.261 210 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 210 V C 2.486 178.522 176.094 -0.097 0.000 1.047 210 V CA 2.177 64.377 62.300 -0.166 0.000 1.015 210 V CB -0.789 30.900 31.823 -0.224 0.000 0.642 210 V HN 0.706 nan 8.190 nan 0.000 0.446 211 A N -0.366 122.388 122.820 -0.110 0.000 1.902 211 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 211 A C 2.277 179.833 177.584 -0.047 0.000 1.181 211 A CA 1.879 53.873 52.037 -0.071 0.000 0.623 211 A CB -0.424 18.525 19.000 -0.084 0.000 0.818 211 A HN 0.538 nan 8.150 nan 0.000 0.443 212 K N -1.670 118.705 120.400 -0.041 0.000 2.288 212 K HA 0.097 4.416 4.320 -0.000 0.000 0.201 212 K C 1.052 177.653 176.600 0.001 0.000 1.048 212 K CA 0.568 56.849 56.287 -0.010 0.000 0.956 212 K CB -0.206 32.300 32.500 0.011 0.000 0.746 212 K HN 0.737 nan 8.250 nan 0.000 0.461 213 G N 2.580 111.378 108.800 -0.003 0.000 2.182 213 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 213 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 213 G C -0.831 174.096 174.900 0.045 0.000 1.042 213 G CA 0.181 45.288 45.100 0.012 0.000 0.775 213 G HN 0.259 nan 8.290 nan 0.000 0.501 214 D N -1.377 119.058 120.400 0.060 0.000 2.738 214 D HA 0.400 5.040 4.640 -0.000 0.000 0.237 214 D C -0.485 175.898 176.300 0.138 0.000 1.123 214 D CA -0.631 53.428 54.000 0.099 0.000 0.856 214 D CB 1.093 41.943 40.800 0.082 0.000 1.552 214 D HN 0.109 nan 8.370 nan 0.000 0.480 215 Y N 1.735 122.058 120.300 0.040 0.000 2.480 215 Y HA 0.209 4.759 4.550 -0.000 0.000 0.341 215 Y C 1.183 177.106 175.900 0.038 0.000 1.031 215 Y CA 0.287 58.410 58.100 0.039 0.000 1.295 215 Y CB 0.560 39.039 38.460 0.032 0.000 1.162 215 Y HN 0.191 nan 8.280 nan 0.000 0.523 216 V N 1.196 120.990 119.914 -0.201 0.000 3.604 216 V HA 0.410 4.530 4.120 -0.000 0.000 0.277 216 V C -0.385 175.601 176.094 -0.180 0.000 1.399 216 V CA 0.413 62.651 62.300 -0.102 0.000 1.034 216 V CB 0.515 32.323 31.823 -0.024 0.000 0.824 216 V HN 0.613 nan 8.190 nan 0.000 0.439 217 E N 0.232 120.200 120.200 -0.386 0.000 2.375 217 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 217 E C -2.172 174.235 176.600 -0.322 0.000 0.972 217 E CA -0.256 55.985 56.400 -0.265 0.000 0.782 217 E CB 2.118 31.689 29.700 -0.216 0.000 1.229 217 E HN 0.218 nan 8.360 nan 0.000 0.439 218 D N 2.868 123.220 120.400 -0.081 0.000 2.469 218 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 218 D C -1.117 175.201 176.300 0.030 0.000 1.173 218 D CA -0.502 53.520 54.000 0.037 0.000 0.882 218 D CB 1.486 42.399 40.800 0.189 0.000 1.129 218 D HN 0.197 nan 8.370 nan 0.000 0.549 219 V N 4.642 124.576 119.914 0.032 0.000 2.153 219 V HA 0.096 4.216 4.120 -0.000 0.000 0.250 219 V C 1.777 177.907 176.094 0.060 0.000 1.334 219 V CA 0.254 62.583 62.300 0.048 0.000 1.249 219 V CB -0.328 31.556 31.823 0.102 0.000 1.371 219 V HN 0.726 nan 8.190 nan 0.000 0.498 220 T N -0.189 114.396 114.554 0.050 0.000 3.072 220 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 220 T C 1.915 176.640 174.700 0.041 0.000 1.127 220 T CA 0.851 62.982 62.100 0.052 0.000 1.107 220 T CB 0.045 68.941 68.868 0.047 0.000 0.910 220 T HN 0.606 nan 8.240 nan 0.000 0.513 221 A N 1.576 124.413 122.820 0.028 0.000 2.076 221 A HA 0.309 4.629 4.320 -0.000 0.000 0.220 221 A C 2.439 180.040 177.584 0.028 0.000 1.160 221 A CA 1.313 53.360 52.037 0.017 0.000 0.653 221 A CB -0.986 18.012 19.000 -0.004 0.000 0.801 221 A HN 0.737 nan 8.150 nan 0.000 0.455 222 A N -0.666 122.185 122.820 0.052 0.000 2.302 222 A HA 0.599 4.919 4.320 -0.000 0.000 0.219 222 A C 1.135 178.769 177.584 0.084 0.000 1.243 222 A CA 0.477 52.556 52.037 0.071 0.000 0.856 222 A CB -1.007 18.055 19.000 0.102 0.000 0.893 222 A HN 1.020 nan 8.150 nan 0.000 0.491 223 A N -0.791 122.070 122.820 0.069 0.000 2.565 223 A HA 0.411 4.731 4.320 -0.000 0.000 0.237 223 A C 1.682 179.304 177.584 0.063 0.000 1.053 223 A CA 0.717 52.796 52.037 0.071 0.000 0.755 223 A CB -0.611 18.419 19.000 0.049 0.000 0.980 223 A HN 1.991 nan 8.150 nan 0.000 0.506 224 G N 0.589 109.434 108.800 0.074 0.000 2.162 224 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 224 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 224 G C 0.356 175.301 174.900 0.074 0.000 0.976 224 G CA 0.467 45.598 45.100 0.052 0.000 0.655 224 G HN 1.216 nan 8.290 nan 0.000 0.533 225 c N -0.916 117.762 118.600 0.129 0.000 2.668 225 c HA 0.932 5.502 4.570 -0.000 0.000 0.355 225 c C 0.098 174.388 174.090 0.332 0.000 1.277 225 c CA -0.899 55.531 56.329 0.167 0.000 1.787 225 c CB 1.734 44.316 42.510 0.119 0.000 2.233 225 c HN 0.526 nan 8.230 nan 0.000 0.495 226 W N 1.057 122.367 121.300 0.016 0.000 3.624 226 W HA 0.479 5.139 4.660 -0.000 0.000 0.312 226 W C -0.636 175.898 176.519 0.025 0.000 1.203 226 W CA 0.214 57.569 57.345 0.015 0.000 1.225 226 W CB 1.693 31.147 29.460 -0.009 0.000 1.321 226 W HN 1.230 nan 8.180 nan 0.000 0.506 227 S N 1.760 117.178 115.700 -0.471 0.000 3.425 227 S HA -0.160 4.309 4.470 -0.000 0.000 0.815 227 S C -1.871 172.652 174.600 -0.128 0.000 1.102 227 S CA -0.346 57.631 58.200 -0.372 0.000 1.114 227 S CB -1.132 61.949 63.200 -0.199 0.000 0.716 227 S HN 0.888 nan 8.310 nan 0.000 0.321 228 V N 2.615 122.465 119.914 -0.107 0.000 2.409 228 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 228 V C 0.154 176.256 176.094 0.013 0.000 1.020 228 V CA -0.524 61.739 62.300 -0.061 0.000 0.848 228 V CB 1.358 33.046 31.823 -0.225 0.000 0.990 228 V HN 0.774 nan 8.190 nan 0.000 0.430 229 I N 7.084 127.705 120.570 0.085 0.000 2.405 229 I HA 0.363 4.533 4.170 -0.000 0.000 0.280 229 I C -2.512 173.634 176.117 0.048 0.000 1.027 229 I CA -1.910 59.437 61.300 0.078 0.000 1.161 229 I CB 1.911 39.986 38.000 0.125 0.000 1.300 229 I HN 0.414 nan 8.210 nan 0.000 0.463 230 P HA 0.055 nan 4.420 nan 0.000 0.268 230 P C -0.939 176.326 177.300 -0.058 0.000 1.205 230 P CA -0.232 62.893 63.100 0.040 0.000 0.771 230 P CB 0.440 32.160 31.700 0.034 0.000 0.858 231 Q N 4.262 123.988 119.800 -0.124 0.000 2.323 231 Q HA 0.122 4.462 4.340 -0.000 0.000 0.257 231 Q C -1.610 174.448 176.000 0.098 0.000 1.022 231 Q CA -1.472 54.213 55.803 -0.198 0.000 0.919 231 Q CB 0.461 29.035 28.738 -0.274 0.000 1.220 231 Q HN 0.361 nan 8.270 nan 0.000 0.427 232 P HA -0.127 nan 4.420 nan 0.000 0.234 232 P C 0.399 177.790 177.300 0.152 0.000 1.167 232 P CA 0.923 64.119 63.100 0.161 0.000 0.763 232 P CB 0.240 32.033 31.700 0.155 0.000 0.835 233 N N -1.050 117.778 118.700 0.213 0.000 2.280 233 N HA 0.023 4.763 4.740 -0.000 0.000 0.192 233 N C 0.293 175.876 175.510 0.121 0.000 1.109 233 N CA 0.133 53.274 53.050 0.152 0.000 0.855 233 N CB 0.123 38.703 38.487 0.155 0.000 0.974 233 N HN 0.057 nan 8.380 nan 0.000 0.482 234 R N 0.001 120.570 120.500 0.114 0.000 2.771 234 R HA 0.354 4.694 4.340 -0.000 0.000 0.274 234 R C -1.924 174.420 176.300 0.073 0.000 0.987 234 R CA -1.648 54.500 56.100 0.080 0.000 0.908 234 R CB 2.198 32.538 30.300 0.067 0.000 1.213 234 R HN -0.092 nan 8.270 nan 0.000 0.468 235 P HA -0.071 nan 4.420 nan 0.000 0.219 235 P C -0.041 177.326 177.300 0.111 0.000 1.150 235 P CA 1.166 64.314 63.100 0.080 0.000 0.814 235 P CB 0.445 32.188 31.700 0.072 0.000 0.787 236 R N -0.791 119.772 120.500 0.106 0.000 2.648 236 R HA 0.381 4.721 4.340 -0.000 0.000 0.341 236 R C -0.618 175.729 176.300 0.079 0.000 1.154 236 R CA -0.030 56.152 56.100 0.137 0.000 1.228 236 R CB 0.851 31.234 30.300 0.139 0.000 1.311 236 R HN -0.033 nan 8.270 nan 0.000 0.659 237 S N 0.882 116.626 115.700 0.073 0.000 2.536 237 S HA 0.751 5.221 4.470 -0.000 0.000 0.287 237 S C -0.983 173.639 174.600 0.037 0.000 1.101 237 S CA -0.734 57.437 58.200 -0.049 0.000 0.950 237 S CB 1.564 64.714 63.200 -0.083 0.000 1.056 237 S HN 0.328 nan 8.310 nan 0.000 0.481 238 F N -0.606 119.275 119.950 -0.114 0.000 2.686 238 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 238 F C -1.334 174.386 175.800 -0.132 0.000 1.128 238 F CA -1.358 56.561 58.000 -0.135 0.000 0.946 238 F CB 1.048 39.991 39.000 -0.096 0.000 1.336 238 F HN 0.398 nan 8.300 nan 0.000 0.457 239 M N 1.355 121.003 119.600 0.080 0.000 2.662 239 M HA 0.678 5.157 4.480 -0.000 0.000 0.310 239 M C -0.813 175.574 176.300 0.145 0.000 1.204 239 M CA -0.766 54.547 55.300 0.021 0.000 0.891 239 M CB 2.560 35.135 32.600 -0.041 0.000 1.732 239 M HN 0.854 nan 8.290 nan 0.000 0.467 240 T N 0.955 115.568 114.554 0.098 0.000 2.896 240 T HA 0.730 5.080 4.350 -0.000 0.000 0.297 240 T C -1.476 173.266 174.700 0.069 0.000 1.108 240 T CA -0.615 61.546 62.100 0.103 0.000 1.004 240 T CB 1.200 70.141 68.868 0.122 0.000 1.159 240 T HN 0.550 nan 8.240 nan 0.000 0.499 241 I N 2.696 123.311 120.570 0.074 0.000 2.353 241 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 241 I C 0.106 176.275 176.117 0.087 0.000 0.992 241 I CA -0.614 60.718 61.300 0.052 0.000 1.268 241 I CB 1.053 39.061 38.000 0.013 0.000 1.387 241 I HN 0.579 nan 8.210 nan 0.000 0.478 242 c N 3.414 122.044 118.600 0.049 0.000 2.470 242 c HA 0.421 4.991 4.570 -0.000 0.000 0.341 242 c C 1.790 175.863 174.090 -0.027 0.000 1.190 242 c CA -0.510 55.832 56.329 0.021 0.000 1.904 242 c CB 1.367 43.873 42.510 -0.007 0.000 2.354 242 c HN 1.000 nan 8.230 nan 0.000 0.509 243 G N 0.608 109.386 108.800 -0.036 0.000 2.559 243 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 243 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 243 G C 0.808 175.620 174.900 -0.147 0.000 1.126 243 G CA 1.149 46.201 45.100 -0.079 0.000 0.778 243 G HN 0.930 nan 8.290 nan 0.000 0.543 244 D N -0.878 119.429 120.400 -0.154 0.000 2.340 244 D HA 0.194 4.834 4.640 -0.000 0.000 0.220 244 D C 1.707 177.807 176.300 -0.334 0.000 1.039 244 D CA 0.460 54.342 54.000 -0.196 0.000 0.866 244 D CB -0.524 40.197 40.800 -0.132 0.000 0.913 244 D HN 0.381 nan 8.370 nan 0.000 0.523 245 G N -1.087 107.409 108.800 -0.506 0.000 2.159 245 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.256 245 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.256 245 G C 0.545 175.100 174.900 -0.575 0.000 0.977 245 G CA 0.114 44.581 45.100 -1.054 0.000 0.652 245 G HN 0.844 nan 8.290 nan 0.000 0.531 246 G N -1.180 107.471 108.800 -0.249 0.000 2.887 246 G HA2 0.772 4.732 3.960 -0.000 0.000 0.277 246 G HA3 0.772 4.732 3.960 -0.000 0.000 0.277 246 G C -0.377 174.507 174.900 -0.026 0.000 1.346 246 G CA -1.092 43.951 45.100 -0.095 0.000 1.058 246 G HN 0.604 nan 8.290 nan 0.000 0.535 247 L N -0.300 120.924 121.223 0.001 0.000 2.334 247 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 247 L C -0.935 175.933 176.870 -0.002 0.000 1.013 247 L CA -0.917 53.931 54.840 0.013 0.000 0.816 247 L CB 2.023 44.107 42.059 0.043 0.000 1.278 247 L HN 0.334 nan 8.230 nan 0.000 0.431 248 L N 1.467 122.686 121.223 -0.007 0.000 2.313 248 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 248 L C -0.375 176.452 176.870 -0.073 0.000 1.013 248 L CA 0.325 55.145 54.840 -0.033 0.000 0.816 248 L CB 1.786 43.832 42.059 -0.022 0.000 1.236 248 L HN 0.476 nan 8.230 nan 0.000 0.419 249 T N 6.343 120.830 114.554 -0.113 0.000 2.794 249 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 249 T C -0.380 174.148 174.700 -0.287 0.000 0.987 249 T CA -0.267 61.715 62.100 -0.197 0.000 0.993 249 T CB 0.856 69.641 68.868 -0.138 0.000 0.939 249 T HN 0.327 nan 8.240 nan 0.000 0.449 250 I N 3.966 124.215 120.570 -0.536 0.000 2.433 250 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 250 I C -0.331 175.432 176.117 -0.591 0.000 1.001 250 I CA -0.915 60.013 61.300 -0.621 0.000 1.119 250 I CB 1.816 39.228 38.000 -0.979 0.000 1.289 250 I HN 0.538 nan 8.210 nan 0.000 0.438 251 N N 7.268 125.771 118.700 -0.328 0.000 2.417 251 N HA 0.523 5.263 4.740 -0.000 0.000 0.274 251 N C -0.669 174.740 175.510 -0.167 0.000 0.987 251 N CA -0.498 52.425 53.050 -0.210 0.000 0.912 251 N CB 2.658 41.068 38.487 -0.129 0.000 1.177 251 N HN 0.429 nan 8.380 nan 0.000 0.490 252 L N 0.758 121.901 121.223 -0.134 0.000 2.357 252 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 252 L C 1.508 178.320 176.870 -0.096 0.000 1.080 252 L CA -0.812 53.942 54.840 -0.143 0.000 0.803 252 L CB 1.031 42.953 42.059 -0.228 0.000 1.174 252 L HN 0.453 nan 8.230 nan 0.000 0.443 253 G N 0.268 109.009 108.800 -0.098 0.000 2.563 253 G HA2 0.129 4.089 3.960 -0.000 0.000 0.283 253 G HA3 0.129 4.089 3.960 -0.000 0.000 0.283 253 G C 0.771 175.671 174.900 -0.000 0.000 1.309 253 G CA -0.140 44.936 45.100 -0.041 0.000 1.022 253 G HN 0.883 nan 8.290 nan 0.000 0.501 254 E N -0.871 119.356 120.200 0.046 0.000 2.209 254 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 254 E C 0.961 177.674 176.600 0.187 0.000 0.993 254 E CA 1.603 58.070 56.400 0.112 0.000 0.819 254 E CB -0.131 29.612 29.700 0.071 0.000 0.745 254 E HN 0.468 nan 8.360 nan 0.000 0.477 255 D N -0.684 119.779 120.400 0.106 0.000 2.349 255 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 255 D C 1.322 177.650 176.300 0.046 0.000 1.063 255 D CA 0.465 54.543 54.000 0.130 0.000 0.847 255 D CB 0.574 41.407 40.800 0.056 0.000 0.933 255 D HN 0.368 nan 8.370 nan 0.000 0.513 256 G N 0.126 108.767 108.800 -0.264 0.000 2.175 256 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 256 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 256 G C 0.227 174.861 174.900 -0.444 0.000 0.982 256 G CA 0.035 44.608 45.100 -0.877 0.000 0.641 256 G HN 0.424 nan 8.290 nan 0.000 0.527 257 K N 0.425 120.687 120.400 -0.229 0.000 2.154 257 K HA 0.531 4.851 4.320 -0.000 0.000 0.264 257 K C 0.805 177.322 176.600 -0.138 0.000 1.008 257 K CA -0.627 55.570 56.287 -0.151 0.000 0.937 257 K CB 1.833 34.281 32.500 -0.087 0.000 1.002 257 K HN 0.031 nan 8.250 nan 0.000 0.469 258 V N 2.276 122.126 119.914 -0.107 0.000 2.673 258 V HA -0.063 4.057 4.120 -0.000 0.000 0.303 258 V C 0.966 177.009 176.094 -0.084 0.000 1.046 258 V CA 0.732 62.972 62.300 -0.100 0.000 1.126 258 V CB 0.882 32.656 31.823 -0.081 0.000 0.934 258 V HN 1.035 nan 8.190 nan 0.000 0.487 259 A N 3.949 126.716 122.820 -0.089 0.000 1.999 259 A HA 0.487 4.807 4.320 -0.000 0.000 0.200 259 A C 0.876 178.421 177.584 -0.064 0.000 1.363 259 A CA 0.770 52.767 52.037 -0.066 0.000 0.844 259 A CB 0.301 19.266 19.000 -0.059 0.000 0.954 259 A HN 1.027 nan 8.150 nan 0.000 0.481 260 S N -1.088 114.562 115.700 -0.083 0.000 2.625 260 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 260 S C -1.067 173.470 174.600 -0.105 0.000 1.161 260 S CA -0.175 57.979 58.200 -0.077 0.000 0.820 260 S CB 1.275 64.439 63.200 -0.060 0.000 1.137 260 S HN 0.958 nan 8.310 nan 0.000 0.470 261 Q N -0.376 119.371 119.800 -0.089 0.000 2.575 261 Q HA 0.775 5.115 4.340 -0.000 0.000 0.290 261 Q C -1.713 174.243 176.000 -0.073 0.000 0.963 261 Q CA -1.003 54.737 55.803 -0.105 0.000 0.783 261 Q CB 1.635 30.310 28.738 -0.104 0.000 1.467 261 Q HN 1.358 nan 8.270 nan 0.000 0.402 262 S N 0.160 115.816 115.700 -0.072 0.000 2.537 262 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 262 S C -1.271 173.304 174.600 -0.041 0.000 1.148 262 S CA -1.106 57.066 58.200 -0.046 0.000 0.868 262 S CB 1.767 64.948 63.200 -0.033 0.000 1.115 262 S HN 0.701 nan 8.310 nan 0.000 0.461 263 R N 1.499 121.982 120.500 -0.029 0.000 2.407 263 R HA 0.642 4.982 4.340 -0.000 0.000 0.303 263 R C 0.510 176.804 176.300 -0.010 0.000 0.981 263 R CA -0.511 55.575 56.100 -0.023 0.000 0.905 263 R CB 1.711 31.995 30.300 -0.026 0.000 1.099 263 R HN 0.914 nan 8.270 nan 0.000 0.459 264 S N 2.082 117.781 115.700 -0.001 0.000 2.608 264 S HA 0.179 4.648 4.470 -0.000 0.000 0.261 264 S C 0.226 174.827 174.600 0.002 0.000 1.314 264 S CA -0.677 57.532 58.200 0.015 0.000 0.992 264 S CB 0.908 64.132 63.200 0.040 0.000 0.935 264 S HN 0.407 nan 8.310 nan 0.000 0.564 265 K N 0.368 120.776 120.400 0.013 0.000 2.187 265 K HA 0.076 4.396 4.320 -0.000 0.000 0.247 265 K C 0.424 177.018 176.600 -0.010 0.000 1.019 265 K CA -0.246 56.043 56.287 0.003 0.000 0.893 265 K CB 0.149 32.660 32.500 0.019 0.000 1.025 265 K HN 0.687 nan 8.250 nan 0.000 0.500 266 Q N 1.633 121.413 119.800 -0.034 0.000 2.289 266 Q HA -0.041 4.299 4.340 -0.000 0.000 0.273 266 Q C 0.519 176.500 176.000 -0.033 0.000 1.029 266 Q CA 0.148 55.901 55.803 -0.084 0.000 0.896 266 Q CB 0.763 29.433 28.738 -0.114 0.000 1.182 266 Q HN 0.592 nan 8.270 nan 0.000 0.385 267 M N 4.861 124.435 119.600 -0.043 0.000 2.412 267 M HA 0.181 4.661 4.480 -0.000 0.000 0.263 267 M C -0.622 175.712 176.300 0.057 0.000 1.122 267 M CA 0.651 56.007 55.300 0.093 0.000 1.179 267 M CB 0.564 33.266 32.600 0.170 0.000 1.335 267 M HN 0.620 nan 8.290 nan 0.000 0.465 268 F N -1.500 118.258 119.950 -0.319 0.000 2.603 268 F HA 0.620 5.147 4.527 -0.000 0.000 0.317 268 F C -0.547 175.103 175.800 -0.250 0.000 1.066 268 F CA -1.344 56.351 58.000 -0.508 0.000 0.941 268 F CB 1.024 39.429 39.000 -0.992 0.000 1.291 268 F HN -0.239 nan 8.300 nan 0.000 0.472 269 S N 1.791 117.416 115.700 -0.124 0.000 2.448 269 S HA 0.267 4.737 4.470 -0.000 0.000 0.279 269 S C 0.793 175.322 174.600 -0.118 0.000 1.195 269 S CA -0.572 57.537 58.200 -0.151 0.000 1.051 269 S CB 0.752 63.942 63.200 -0.017 0.000 0.948 269 S HN 0.635 nan 8.310 nan 0.000 0.493 270 V N 6.567 126.306 119.914 -0.293 0.000 2.287 270 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 270 V C 2.496 178.538 176.094 -0.086 0.000 1.053 270 V CA 1.557 63.761 62.300 -0.160 0.000 1.027 270 V CB -0.481 31.201 31.823 -0.234 0.000 0.646 270 V HN 0.713 nan 8.190 nan 0.000 0.447 271 K N -0.081 120.266 120.400 -0.088 0.000 2.062 271 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 271 K C 1.753 178.347 176.600 -0.010 0.000 1.051 271 K CA 1.428 57.679 56.287 -0.059 0.000 0.941 271 K CB -0.500 31.968 32.500 -0.053 0.000 0.719 271 K HN 0.473 nan 8.250 nan 0.000 0.440 272 D N -0.128 120.283 120.400 0.020 0.000 2.327 272 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 272 D C -0.117 176.302 176.300 0.199 0.000 0.989 272 D CA 0.631 54.675 54.000 0.073 0.000 0.873 272 D CB 0.364 41.188 40.800 0.039 0.000 0.955 272 D HN 0.060 nan 8.370 nan 0.000 0.515 273 D N 0.015 120.524 120.400 0.182 0.000 3.285 273 D HA 0.114 4.753 4.640 -0.000 0.000 0.273 273 D C -2.719 173.620 176.300 0.064 0.000 1.295 273 D CA -1.427 52.729 54.000 0.260 0.000 0.762 273 D CB 1.112 42.120 40.800 0.347 0.000 1.379 273 D HN -0.097 nan 8.370 nan 0.000 0.612 274 P HA 0.163 nan 4.420 nan 0.000 0.268 274 P C 0.376 177.357 177.300 -0.531 0.000 1.205 274 P CA -0.266 62.600 63.100 -0.390 0.000 0.771 274 P CB 0.831 32.053 31.700 -0.797 0.000 0.858 275 I N -0.823 119.307 120.570 -0.735 0.000 2.566 275 I HA 0.445 4.615 4.170 -0.000 0.000 0.303 275 I C 0.039 176.000 176.117 -0.261 0.000 0.983 275 I CA -1.150 59.857 61.300 -0.487 0.000 1.235 275 I CB 0.378 37.919 38.000 -0.766 0.000 1.386 275 I HN 0.007 nan 8.210 nan 0.000 0.494 276 F N 3.815 123.777 119.950 0.020 0.000 2.518 276 F HA 0.190 4.717 4.527 -0.000 0.000 0.359 276 F C 1.587 177.442 175.800 0.092 0.000 1.118 276 F CA -0.204 57.856 58.000 0.100 0.000 1.287 276 F CB 0.747 39.825 39.000 0.130 0.000 1.132 276 F HN 0.543 nan 8.300 nan 0.000 0.587 277 I N 0.477 121.196 120.570 0.247 0.000 2.676 277 I HA 0.107 4.277 4.170 -0.000 0.000 0.259 277 I C 1.120 177.458 176.117 0.368 0.000 1.194 277 I CA 0.268 61.698 61.300 0.216 0.000 1.473 277 I CB -0.658 37.404 38.000 0.103 0.000 1.096 277 I HN 0.445 nan 8.210 nan 0.000 0.443 278 A N 4.445 127.490 122.820 0.375 0.000 2.484 278 A HA 0.357 4.677 4.320 -0.000 0.000 0.268 278 A C -2.207 175.508 177.584 0.218 0.000 1.114 278 A CA -1.016 51.206 52.037 0.308 0.000 0.780 278 A CB -0.802 18.370 19.000 0.287 0.000 1.061 278 A HN 0.283 nan 8.150 nan 0.000 0.505 279 P HA 0.369 nan 4.420 nan 0.000 0.282 279 P C -0.581 176.650 177.300 -0.115 0.000 1.249 279 P CA -0.268 62.693 63.100 -0.232 0.000 0.806 279 P CB 1.464 33.051 31.700 -0.188 0.000 0.984 280 A N 3.760 126.488 122.820 -0.154 0.000 2.366 280 A HA 0.384 4.704 4.320 -0.000 0.000 0.322 280 A C -0.451 177.157 177.584 0.040 0.000 1.397 280 A CA -0.454 51.582 52.037 -0.001 0.000 0.984 280 A CB -0.697 18.331 19.000 0.046 0.000 1.149 280 A HN 0.508 nan 8.150 nan 0.000 0.540 281 L N 2.723 123.975 121.223 0.048 0.000 2.265 281 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 281 L C -0.328 176.599 176.870 0.095 0.000 1.033 281 L CA -0.071 54.812 54.840 0.071 0.000 0.814 281 L CB 0.984 43.092 42.059 0.082 0.000 1.203 281 L HN 0.666 nan 8.230 nan 0.000 0.423 282 D N 2.287 122.739 120.400 0.087 0.000 2.478 282 D HA 0.166 4.806 4.640 -0.000 0.000 0.263 282 D C 0.650 176.977 176.300 0.046 0.000 1.153 282 D CA -0.322 53.705 54.000 0.046 0.000 1.038 282 D CB 1.629 42.438 40.800 0.014 0.000 1.120 282 D HN 0.562 nan 8.370 nan 0.000 0.564 283 K N -0.537 119.863 120.400 0.000 0.000 2.217 283 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 283 K C 0.593 177.168 176.600 -0.042 0.000 1.051 283 K CA 1.412 57.718 56.287 0.032 0.000 0.952 283 K CB 0.238 32.744 32.500 0.009 0.000 0.736 283 K HN 0.369 nan 8.250 nan 0.000 0.453 284 D N -0.513 119.685 120.400 -0.337 0.000 2.527 284 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 284 D C -0.629 174.801 176.300 -1.451 0.000 1.217 284 D CA -0.290 53.218 54.000 -0.819 0.000 0.819 284 D CB 0.226 40.797 40.800 -0.380 0.000 1.061 284 D HN 0.269 nan 8.370 nan 0.000 0.515 285 K N -0.967 118.798 120.400 -1.059 0.000 2.575 285 K HA 0.764 5.084 4.320 -0.000 0.000 0.279 285 K C -1.820 174.656 176.600 -0.206 0.000 0.969 285 K CA -1.136 54.759 56.287 -0.654 0.000 0.868 285 K CB 1.890 34.147 32.500 -0.405 0.000 1.457 285 K HN -0.045 nan 8.250 nan 0.000 0.426 286 A N 1.898 124.676 122.820 -0.070 0.000 2.371 286 A HA 0.581 4.901 4.320 -0.000 0.000 0.311 286 A C -1.274 176.034 177.584 -0.460 0.000 1.068 286 A CA -0.789 51.143 52.037 -0.174 0.000 0.744 286 A CB 0.790 19.771 19.000 -0.032 0.000 1.239 286 A HN 0.731 nan 8.150 nan 0.000 0.435 287 H N 0.831 119.743 119.070 -0.263 0.000 2.499 287 H HA 0.645 5.201 4.556 -0.000 0.000 0.340 287 H C -1.498 173.540 175.328 -0.483 0.000 1.148 287 H CA -0.094 55.851 56.048 -0.172 0.000 1.215 287 H CB 1.540 31.295 29.762 -0.012 0.000 1.529 287 H HN 0.543 nan 8.280 nan 0.000 0.510 288 F N 0.468 120.539 119.950 0.203 0.000 2.576 288 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 288 F C 0.186 176.051 175.800 0.108 0.000 1.078 288 F CA -1.137 56.943 58.000 0.133 0.000 0.921 288 F CB 1.898 40.945 39.000 0.079 0.000 1.232 288 F HN 0.274 nan 8.300 nan 0.000 0.459 289 V N -0.365 119.710 119.914 0.269 0.000 2.732 289 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 289 V C -0.196 176.110 176.094 0.353 0.000 1.053 289 V CA -0.690 61.719 62.300 0.182 0.000 0.957 289 V CB 1.348 33.180 31.823 0.015 0.000 1.018 289 V HN 0.856 nan 8.190 nan 0.000 0.452 290 S N 2.183 118.064 115.700 0.301 0.000 2.718 290 S HA 0.490 4.960 4.470 -0.000 0.000 0.300 290 S C 0.571 175.370 174.600 0.331 0.000 1.117 290 S CA -0.588 57.782 58.200 0.284 0.000 1.002 290 S CB 0.993 64.356 63.200 0.272 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.388 119.779 120.300 -0.221 0.000 2.298 291 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 291 Y C 1.080 176.737 175.900 -0.405 0.000 1.164 291 Y CA 1.324 59.173 58.100 -0.419 0.000 1.229 291 Y CB -0.279 37.653 38.460 -0.881 0.000 0.977 291 Y HN 0.723 nan 8.280 nan 0.000 0.538 292 Y N -1.113 119.313 120.300 0.210 0.000 2.485 292 Y HA 0.316 4.866 4.550 -0.000 0.000 0.260 292 Y C 1.504 177.456 175.900 0.087 0.000 1.173 292 Y CA 0.064 58.237 58.100 0.121 0.000 1.252 292 Y CB 0.680 39.200 38.460 0.100 0.000 1.123 292 Y HN 0.109 nan 8.280 nan 0.000 0.524 293 G N 0.417 109.316 108.800 0.165 0.000 2.132 293 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 293 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 293 G C -0.232 174.678 174.900 0.016 0.000 0.989 293 G CA -0.364 44.779 45.100 0.070 0.000 0.676 293 G HN 0.280 nan 8.290 nan 0.000 0.522 294 N N -0.715 118.008 118.700 0.038 0.000 2.476 294 N HA 0.662 5.402 4.740 -0.000 0.000 0.275 294 N C -0.028 175.329 175.510 -0.254 0.000 1.190 294 N CA -0.199 52.779 53.050 -0.122 0.000 0.977 294 N CB 1.888 40.340 38.487 -0.058 0.000 1.200 294 N HN 0.149 nan 8.380 nan 0.000 0.515 295 V N 1.627 121.171 119.914 -0.617 0.000 2.540 295 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 295 V C -1.072 174.681 176.094 -0.567 0.000 1.035 295 V CA -0.671 61.243 62.300 -0.644 0.000 0.873 295 V CB 0.788 31.779 31.823 -1.386 0.000 0.992 295 V HN 0.493 nan 8.190 nan 0.000 0.428 296 Y N 1.181 121.499 120.300 0.031 0.000 2.549 296 Y HA 0.738 5.287 4.550 -0.000 0.000 0.339 296 Y C 0.516 176.599 175.900 0.305 0.000 1.053 296 Y CA -0.584 57.627 58.100 0.186 0.000 1.105 296 Y CB 2.502 41.074 38.460 0.186 0.000 1.258 296 Y HN 0.580 nan 8.280 nan 0.000 0.478 297 S N 0.818 116.780 115.700 0.438 0.000 2.536 297 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 297 S C -1.280 173.492 174.600 0.287 0.000 1.101 297 S CA -0.887 57.487 58.200 0.290 0.000 0.950 297 S CB 1.732 65.057 63.200 0.208 0.000 1.056 297 S HN 0.716 nan 8.310 nan 0.000 0.481 298 A N 2.041 125.018 122.820 0.262 0.000 2.311 298 A HA 0.618 4.938 4.320 -0.000 0.000 0.306 298 A C -1.051 176.654 177.584 0.202 0.000 1.189 298 A CA -0.604 51.601 52.037 0.280 0.000 0.791 298 A CB 0.609 19.852 19.000 0.406 0.000 1.172 298 A HN 0.697 nan 8.150 nan 0.000 0.481 299 D N 2.910 123.384 120.400 0.125 0.000 2.280 299 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 299 D C -0.613 175.738 176.300 0.084 0.000 1.082 299 D CA -0.262 53.730 54.000 -0.014 0.000 0.834 299 D CB 0.624 41.412 40.800 -0.020 0.000 1.100 299 D HN 0.419 nan 8.370 nan 0.000 0.486 300 F N 1.630 121.593 119.950 0.023 0.000 2.881 300 F HA 0.222 4.749 4.527 -0.000 0.000 0.343 300 F C 1.546 177.355 175.800 0.016 0.000 1.233 300 F CA -0.713 57.300 58.000 0.022 0.000 1.262 300 F CB -0.281 38.734 39.000 0.027 0.000 0.980 300 F HN 0.164 nan 8.300 nan 0.000 0.506 301 S N -0.552 115.094 115.700 -0.091 0.000 2.419 301 S HA 0.178 4.648 4.470 -0.000 0.000 0.233 301 S C 1.142 175.757 174.600 0.024 0.000 1.016 301 S CA 0.613 58.778 58.200 -0.057 0.000 0.974 301 S CB -0.631 62.524 63.200 -0.075 0.000 0.786 301 S HN 0.577 nan 8.310 nan 0.000 0.492 302 G N 0.118 108.948 108.800 0.050 0.000 2.887 302 G HA2 0.476 4.436 3.960 -0.000 0.000 0.277 302 G HA3 0.476 4.436 3.960 -0.000 0.000 0.277 302 G C -0.440 174.506 174.900 0.077 0.000 1.346 302 G CA -0.328 44.805 45.100 0.055 0.000 1.058 302 G HN 0.070 nan 8.290 nan 0.000 0.535 303 D N -0.208 120.223 120.400 0.051 0.000 2.224 303 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 303 D C 0.440 176.764 176.300 0.040 0.000 0.965 303 D CA 0.901 54.925 54.000 0.041 0.000 0.852 303 D CB 0.347 41.159 40.800 0.020 0.000 0.947 303 D HN 0.222 nan 8.370 nan 0.000 0.494 304 E N 0.888 121.114 120.200 0.043 0.000 2.174 304 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 304 E C -0.298 176.344 176.600 0.071 0.000 0.992 304 E CA -0.490 55.936 56.400 0.043 0.000 0.803 304 E CB 2.373 32.091 29.700 0.031 0.000 1.090 304 E HN -0.160 nan 8.360 nan 0.000 0.396 305 V N 4.379 124.342 119.914 0.082 0.000 2.508 305 V HA 0.075 4.195 4.120 -0.000 0.000 0.281 305 V C 0.567 176.722 176.094 0.101 0.000 1.041 305 V CA 0.009 62.383 62.300 0.123 0.000 1.016 305 V CB 0.314 32.215 31.823 0.130 0.000 0.984 305 V HN 0.391 nan 8.190 nan 0.000 0.478 306 K N 4.150 124.614 120.400 0.107 0.000 2.206 306 K HA 0.691 5.011 4.320 -0.000 0.000 0.264 306 K C -0.693 175.977 176.600 0.117 0.000 0.967 306 K CA -0.600 55.742 56.287 0.091 0.000 0.844 306 K CB 2.189 34.730 32.500 0.068 0.000 1.099 306 K HN 0.604 nan 8.250 nan 0.000 0.441 307 V N -0.803 119.185 119.914 0.123 0.000 2.815 307 V HA 0.686 4.805 4.120 -0.000 0.000 0.314 307 V C -0.849 175.350 176.094 0.174 0.000 1.064 307 V CA -0.743 61.656 62.300 0.165 0.000 0.952 307 V CB 1.654 33.576 31.823 0.165 0.000 1.020 307 V HN 0.965 nan 8.190 nan 0.000 0.439 308 D N 0.497 121.034 120.400 0.229 0.000 2.643 308 D HA 0.838 5.478 4.640 -0.000 0.000 0.283 308 D C -0.173 176.298 176.300 0.285 0.000 1.242 308 D CA 0.147 54.281 54.000 0.224 0.000 0.863 308 D CB 1.454 42.361 40.800 0.178 0.000 1.382 308 D HN 1.917 nan 8.370 nan 0.000 0.444 309 G N -0.664 108.255 108.800 0.199 0.000 2.440 309 G HA2 0.297 4.257 3.960 -0.000 0.000 0.684 309 G HA3 0.297 4.257 3.960 -0.000 0.000 0.684 309 G C -3.075 171.813 174.900 -0.020 0.000 1.309 309 G CA -0.626 44.477 45.100 0.005 0.000 0.931 309 G HN 0.649 nan 8.290 nan 0.000 0.612 310 P HA 0.602 nan 4.420 nan 0.000 0.287 310 P C -0.467 176.782 177.300 -0.085 0.000 1.270 310 P CA -0.584 62.193 63.100 -0.539 0.000 0.844 310 P CB 0.897 32.322 31.700 -0.458 0.000 1.068 311 W N 0.241 121.426 121.300 -0.192 0.000 2.761 311 W HA 0.571 5.231 4.660 -0.000 0.000 0.340 311 W C -1.043 175.446 176.519 -0.051 0.000 1.072 311 W CA -1.179 56.117 57.345 -0.081 0.000 1.215 311 W CB 0.882 30.315 29.460 -0.046 0.000 1.420 311 W HN 0.263 nan 8.180 nan 0.000 0.519 312 S N 1.747 117.576 115.700 0.214 0.000 2.525 312 S HA 0.290 4.760 4.470 -0.000 0.000 0.278 312 S C 0.981 175.686 174.600 0.175 0.000 1.234 312 S CA -0.631 57.628 58.200 0.098 0.000 1.058 312 S CB 0.816 64.093 63.200 0.128 0.000 0.983 312 S HN 0.536 nan 8.310 nan 0.000 0.495 313 L N 4.114 125.354 121.223 0.029 0.000 2.456 313 L HA 0.106 4.446 4.340 -0.000 0.000 0.224 313 L C 0.012 177.061 176.870 0.298 0.000 1.148 313 L CA 0.666 55.600 54.840 0.156 0.000 0.825 313 L CB -0.331 41.786 42.059 0.096 0.000 0.937 313 L HN 0.491 nan 8.230 nan 0.000 0.450 314 L N 0.507 121.872 121.223 0.237 0.000 2.307 314 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 314 L C -0.094 176.862 176.870 0.143 0.000 1.023 314 L CA -0.858 54.128 54.840 0.243 0.000 0.810 314 L CB 1.221 43.419 42.059 0.232 0.000 1.231 314 L HN 0.112 nan 8.230 nan 0.000 0.423 315 N N 0.409 119.156 118.700 0.078 0.000 2.418 315 N HA 0.101 4.841 4.740 -0.000 0.000 0.283 315 N C 0.252 175.799 175.510 0.061 0.000 1.267 315 N CA -0.522 52.551 53.050 0.038 0.000 0.975 315 N CB 0.520 38.991 38.487 -0.028 0.000 1.167 315 N HN 0.399 nan 8.380 nan 0.000 0.581 316 D N -0.765 119.662 120.400 0.044 0.000 2.144 316 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 316 D C 1.292 177.635 176.300 0.072 0.000 0.978 316 D CA 1.070 55.104 54.000 0.056 0.000 0.833 316 D CB -0.200 40.623 40.800 0.039 0.000 0.961 316 D HN 0.783 nan 8.370 nan 0.000 0.470 317 E N 0.591 120.823 120.200 0.053 0.000 2.085 317 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 317 E C 1.185 177.874 176.600 0.147 0.000 0.994 317 E CA 1.117 57.561 56.400 0.073 0.000 0.801 317 E CB 0.194 29.909 29.700 0.026 0.000 0.743 317 E HN 0.159 nan 8.360 nan 0.000 0.453 318 D N 0.585 121.066 120.400 0.136 0.000 2.097 318 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 318 D C 1.868 178.398 176.300 0.383 0.000 0.989 318 D CA 1.085 55.259 54.000 0.290 0.000 0.827 318 D CB -0.180 40.772 40.800 0.253 0.000 0.966 318 D HN 0.188 nan 8.370 nan 0.000 0.456 319 K N 0.683 121.225 120.400 0.236 0.000 2.097 319 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 319 K C 2.106 178.805 176.600 0.165 0.000 1.049 319 K CA 1.099 57.499 56.287 0.189 0.000 0.933 319 K CB -0.090 32.487 32.500 0.129 0.000 0.717 319 K HN 0.027 nan 8.250 nan 0.000 0.442 320 A N 1.500 124.413 122.820 0.154 0.000 2.070 320 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 320 A C 1.454 179.116 177.584 0.131 0.000 1.159 320 A CA 1.347 53.457 52.037 0.121 0.000 0.656 320 A CB -0.119 18.943 19.000 0.104 0.000 0.800 320 A HN 0.209 nan 8.150 nan 0.000 0.453 321 K N -0.733 119.790 120.400 0.204 0.000 2.372 321 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 321 K C -0.250 176.365 176.600 0.024 0.000 1.022 321 K CA -0.080 56.294 56.287 0.145 0.000 1.125 321 K CB 0.316 32.986 32.500 0.284 0.000 0.855 321 K HN 0.308 nan 8.250 nan 0.000 0.524 322 N N 0.589 119.349 118.700 0.100 0.000 2.735 322 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 322 N C -1.224 174.278 175.510 -0.013 0.000 1.083 322 N CA 0.718 53.796 53.050 0.048 0.000 0.703 322 N CB -1.351 37.132 38.487 -0.006 0.000 1.005 322 N HN 0.273 nan 8.380 nan 0.000 0.550 323 W N 0.271 121.578 121.300 0.013 0.000 2.223 323 W HA 0.295 4.955 4.660 -0.000 0.000 0.334 323 W C 1.206 177.601 176.519 -0.207 0.000 1.334 323 W CA -0.002 57.286 57.345 -0.095 0.000 1.246 323 W CB 0.525 30.005 29.460 0.034 0.000 1.184 323 W HN 0.054 nan 8.180 nan 0.000 0.563 324 V N 1.373 121.158 119.914 -0.214 0.000 3.188 324 V HA 0.667 4.787 4.120 -0.000 0.000 0.305 324 V C -2.854 173.011 176.094 -0.383 0.000 1.232 324 V CA -3.436 58.718 62.300 -0.245 0.000 1.043 324 V CB 1.779 33.483 31.823 -0.199 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 -0.193 177.084 177.300 -0.039 0.000 1.237 325 P CA 0.273 63.243 63.100 -0.215 0.000 0.793 325 P CB 1.084 32.605 31.700 -0.299 0.000 0.977 326 G N -0.618 108.192 108.800 0.016 0.000 2.742 326 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 326 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 326 G C -0.898 174.011 174.900 0.016 0.000 1.436 326 G CA -0.204 44.980 45.100 0.139 0.000 0.928 326 G HN 0.793 nan 8.290 nan 0.000 0.520 327 G N -0.464 108.311 108.800 -0.041 0.000 2.320 327 G HA2 0.346 4.306 3.960 -0.000 0.000 0.274 327 G HA3 0.346 4.306 3.960 -0.000 0.000 0.274 327 G C -0.574 174.236 174.900 -0.151 0.000 1.324 327 G CA 0.058 45.141 45.100 -0.028 0.000 0.957 327 G HN 0.688 nan 8.290 nan 0.000 0.481 328 Y N 0.027 120.428 120.300 0.168 0.000 3.052 328 Y HA 0.390 4.940 4.550 -0.000 0.000 0.176 328 Y C 1.588 177.645 175.900 0.262 0.000 0.916 328 Y CA 0.206 58.408 58.100 0.169 0.000 1.720 328 Y CB 0.280 38.659 38.460 -0.135 0.000 1.299 328 Y HN 0.301 nan 8.280 nan 0.000 0.428 329 N N 2.995 121.893 118.700 0.330 0.000 3.050 329 N HA 0.114 4.854 4.740 -0.000 0.000 0.289 329 N C 0.517 176.154 175.510 0.211 0.000 1.209 329 N CA 0.222 53.434 53.050 0.270 0.000 1.154 329 N CB 0.182 38.786 38.487 0.195 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.858 120.450 121.223 0.141 0.000 2.607 330 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 330 L C 0.296 177.002 176.870 -0.273 0.000 1.123 330 L CA -0.042 54.814 54.840 0.027 0.000 0.890 330 L CB 0.214 42.241 42.059 -0.054 0.000 1.103 330 L HN -0.073 nan 8.230 nan 0.000 0.468 331 V N -2.614 117.208 119.914 -0.154 0.000 3.102 331 V HA 1.052 5.172 4.120 -0.000 0.000 0.312 331 V C -0.095 175.959 176.094 -0.066 0.000 1.135 331 V CA 0.042 62.252 62.300 -0.151 0.000 1.022 331 V CB 1.207 32.977 31.823 -0.088 0.000 1.056 331 V HN 0.121 nan 8.190 nan 0.000 0.436 332 G N 0.504 109.300 108.800 -0.005 0.000 2.698 332 G HA2 0.655 4.615 3.960 -0.000 0.000 0.293 332 G HA3 0.655 4.615 3.960 -0.000 0.000 0.293 332 G C -2.382 172.614 174.900 0.159 0.000 1.437 332 G CA -0.736 44.398 45.100 0.057 0.000 0.852 332 G HN 1.162 nan 8.290 nan 0.000 0.499 333 L N 0.921 122.234 121.223 0.149 0.000 2.385 333 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 333 L C -0.485 176.505 176.870 0.199 0.000 0.990 333 L CA -0.858 54.095 54.840 0.188 0.000 0.821 333 L CB 1.882 44.020 42.059 0.132 0.000 1.279 333 L HN 0.721 nan 8.230 nan 0.000 0.412 334 H N 4.912 124.093 119.070 0.185 0.000 2.705 334 H HA 0.305 4.861 4.556 -0.000 0.000 0.291 334 H C 0.387 175.762 175.328 0.077 0.000 1.085 334 H CA -0.092 56.026 56.048 0.117 0.000 1.357 334 H CB 1.018 30.896 29.762 0.194 0.000 1.419 334 H HN 0.742 nan 8.280 nan 0.000 0.462 335 R N 3.030 123.377 120.500 -0.255 0.000 2.090 335 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 335 R C 2.193 178.401 176.300 -0.154 0.000 1.110 335 R CA 1.192 57.211 56.100 -0.137 0.000 0.973 335 R CB 0.128 30.364 30.300 -0.107 0.000 0.869 335 R HN 0.585 nan 8.270 nan 0.000 0.440 336 A N 1.011 123.636 122.820 -0.326 0.000 1.930 336 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 336 A C 2.157 179.751 177.584 0.017 0.000 1.175 336 A CA 1.868 53.822 52.037 -0.138 0.000 0.627 336 A CB -0.310 18.610 19.000 -0.133 0.000 0.815 336 A HN 0.413 nan 8.150 nan 0.000 0.443 337 S N -2.533 113.264 115.700 0.161 0.000 2.486 337 S HA 0.378 4.848 4.470 -0.000 0.000 0.220 337 S C 1.513 176.174 174.600 0.102 0.000 1.011 337 S CA 1.128 59.443 58.200 0.191 0.000 0.921 337 S CB -0.163 63.216 63.200 0.299 0.000 0.785 337 S HN 1.895 nan 8.310 nan 0.000 0.517 338 G N 1.676 110.532 108.800 0.094 0.000 2.148 338 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 338 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 338 G C 0.055 174.968 174.900 0.022 0.000 0.981 338 G CA 0.021 45.147 45.100 0.044 0.000 0.670 338 G HN 0.576 nan 8.290 nan 0.000 0.528 339 R N -0.266 120.280 120.500 0.076 0.000 2.389 339 R HA 0.503 4.843 4.340 -0.000 0.000 0.295 339 R C 0.527 176.791 176.300 -0.061 0.000 1.075 339 R CA -0.048 56.021 56.100 -0.052 0.000 1.005 339 R CB 0.724 30.970 30.300 -0.090 0.000 0.987 339 R HN 0.425 nan 8.270 nan 0.000 0.452 340 M N 3.425 122.906 119.600 -0.198 0.000 2.336 340 M HA 0.313 4.793 4.480 -0.000 0.000 0.342 340 M C -1.545 174.552 176.300 -0.338 0.000 1.128 340 M CA -0.649 54.573 55.300 -0.129 0.000 1.016 340 M CB 1.035 33.576 32.600 -0.097 0.000 1.665 340 M HN 0.435 nan 8.290 nan 0.000 0.445 341 Y N 3.513 123.763 120.300 -0.082 0.000 2.341 341 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 341 Y C -0.580 175.182 175.900 -0.230 0.000 1.014 341 Y CA -0.707 57.309 58.100 -0.141 0.000 1.111 341 Y CB 1.628 39.982 38.460 -0.177 0.000 1.194 341 Y HN 0.377 nan 8.280 nan 0.000 0.462 342 V N 4.017 123.846 119.914 -0.141 0.000 2.733 342 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 342 V C -0.753 175.199 176.094 -0.235 0.000 1.084 342 V CA -1.533 60.620 62.300 -0.245 0.000 0.905 342 V CB 1.729 33.441 31.823 -0.184 0.000 1.010 342 V HN 0.566 nan 8.190 nan 0.000 0.424 343 F N 5.014 124.897 119.950 -0.111 0.000 2.467 343 F HA 0.551 5.078 4.527 -0.000 0.000 0.362 343 F C 0.511 176.205 175.800 -0.177 0.000 1.090 343 F CA -0.014 57.926 58.000 -0.100 0.000 1.202 343 F CB 0.827 39.795 39.000 -0.054 0.000 1.113 343 F HN 0.233 nan 8.300 nan 0.000 0.541 344 M N 4.394 124.011 119.600 0.028 0.000 2.572 344 M HA 0.381 4.861 4.480 -0.000 0.000 0.299 344 M C -0.593 175.835 176.300 0.214 0.000 1.205 344 M CA -0.638 54.586 55.300 -0.127 0.000 0.876 344 M CB 2.466 34.584 32.600 -0.803 0.000 1.728 344 M HN 0.626 nan 8.290 nan 0.000 0.458 345 H N -0.301 118.814 119.070 0.075 0.000 2.961 345 H HA 0.672 5.228 4.556 -0.000 0.000 0.371 345 H C -3.289 171.705 175.328 -0.556 0.000 1.190 345 H CA -1.822 54.145 56.048 -0.135 0.000 1.138 345 H CB 1.801 31.540 29.762 -0.039 0.000 1.816 345 H HN 0.278 nan 8.280 nan 0.000 0.551 346 P HA 0.074 nan 4.420 nan 0.000 0.276 346 P C -0.430 176.611 177.300 -0.431 0.000 1.261 346 P CA -0.034 62.355 63.100 -1.185 0.000 0.800 346 P CB 0.774 31.756 31.700 -1.197 0.000 1.066 347 D N -2.363 117.841 120.400 -0.327 0.000 2.800 347 D HA -0.120 4.520 4.640 -0.000 0.000 0.232 347 D C 0.679 176.934 176.300 -0.074 0.000 1.137 347 D CA 1.266 55.187 54.000 -0.131 0.000 0.718 347 D CB -1.917 38.839 40.800 -0.074 0.000 1.084 347 D HN 0.648 nan 8.370 nan 0.000 0.432 348 G N 0.575 109.303 108.800 -0.120 0.000 2.441 348 G HA2 0.366 4.326 3.960 -0.000 0.000 0.243 348 G HA3 0.366 4.326 3.960 -0.000 0.000 0.243 348 G C 0.490 175.373 174.900 -0.028 0.000 1.281 348 G CA 0.103 45.150 45.100 -0.089 0.000 0.854 348 G HN 0.383 nan 8.290 nan 0.000 0.560 349 K N 0.399 120.778 120.400 -0.035 0.000 2.556 349 K HA 0.478 4.798 4.320 -0.000 0.000 0.289 349 K C -0.983 175.624 176.600 0.013 0.000 1.040 349 K CA -1.062 55.233 56.287 0.014 0.000 0.894 349 K CB 1.021 33.520 32.500 -0.001 0.000 1.547 349 K HN 0.327 nan 8.250 nan 0.000 0.417 350 E N 0.155 120.394 120.200 0.065 0.000 2.558 350 E HA 0.190 4.540 4.350 -0.000 0.000 0.255 350 E C 0.788 177.407 176.600 0.031 0.000 0.968 350 E CA 2.313 58.763 56.400 0.084 0.000 0.939 350 E CB -0.240 29.517 29.700 0.093 0.000 0.921 350 E HN 0.826 nan 8.360 nan 0.000 0.477 351 G N 3.006 111.850 108.800 0.073 0.000 2.176 351 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 351 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 351 G C 0.733 175.452 174.900 -0.302 0.000 0.986 351 G CA 0.622 45.704 45.100 -0.030 0.000 0.643 351 G HN 0.928 nan 8.290 nan 0.000 0.522 352 T N -1.544 112.755 114.554 -0.424 0.000 3.134 352 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 352 T C 1.718 176.094 174.700 -0.540 0.000 1.027 352 T CA 0.831 62.323 62.100 -1.013 0.000 0.913 352 T CB -0.496 67.669 68.868 -1.172 0.000 1.046 352 T HN 0.727 nan 8.240 nan 0.000 0.553 353 H N 1.066 119.929 119.070 -0.345 0.000 2.546 353 H HA 0.241 4.797 4.556 -0.000 0.000 0.277 353 H C 0.945 176.228 175.328 -0.074 0.000 1.004 353 H CA 0.368 56.253 56.048 -0.272 0.000 1.231 353 H CB -0.076 29.107 29.762 -0.965 0.000 1.382 353 H HN 0.408 nan 8.280 nan 0.000 0.580 354 K N 0.324 120.527 120.400 -0.328 0.000 2.414 354 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 354 K C -0.582 175.999 176.600 -0.031 0.000 1.026 354 K CA -0.528 55.593 56.287 -0.277 0.000 1.108 354 K CB 0.495 32.737 32.500 -0.429 0.000 0.855 354 K HN -0.063 nan 8.250 nan 0.000 0.517 355 F N 2.552 122.292 119.950 -0.351 0.000 2.506 355 F HA 0.127 4.654 4.527 -0.000 0.000 0.351 355 F C -1.758 173.857 175.800 -0.308 0.000 1.136 355 F CA -2.868 54.885 58.000 -0.413 0.000 1.298 355 F CB -0.148 38.359 39.000 -0.821 0.000 1.145 355 F HN -0.081 nan 8.300 nan 0.000 0.593 356 P HA 0.113 nan 4.420 nan 0.000 0.268 356 P C -1.074 176.167 177.300 -0.098 0.000 1.208 356 P CA -0.309 62.699 63.100 -0.153 0.000 0.777 356 P CB 0.371 31.962 31.700 -0.180 0.000 0.875 357 A N 2.529 125.253 122.820 -0.160 0.000 2.491 357 A HA 0.358 4.678 4.320 -0.000 0.000 0.261 357 A C 1.522 179.146 177.584 0.068 0.000 1.101 357 A CA 0.432 52.459 52.037 -0.016 0.000 0.772 357 A CB -0.518 18.403 19.000 -0.131 0.000 1.043 357 A HN 0.594 nan 8.150 nan 0.000 0.501 358 A N 2.736 125.666 122.820 0.184 0.000 1.929 358 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 358 A C 0.849 178.617 177.584 0.307 0.000 1.176 358 A CA 1.220 53.393 52.037 0.226 0.000 0.628 358 A CB -0.022 19.129 19.000 0.252 0.000 0.816 358 A HN 0.831 nan 8.150 nan 0.000 0.444 359 E N -1.543 118.882 120.200 0.374 0.000 2.408 359 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 359 E C -1.584 175.209 176.600 0.323 0.000 0.935 359 E CA -0.687 55.934 56.400 0.368 0.000 0.775 359 E CB 2.005 32.002 29.700 0.496 0.000 1.277 359 E HN 0.267 nan 8.360 nan 0.000 0.455 360 I N 1.615 122.379 120.570 0.323 0.000 2.336 360 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 360 I C -0.802 175.536 176.117 0.369 0.000 0.991 360 I CA -0.674 60.792 61.300 0.278 0.000 1.227 360 I CB 0.610 38.715 38.000 0.177 0.000 1.366 360 I HN 0.246 nan 8.210 nan 0.000 0.466 361 W N 5.462 126.732 121.300 -0.049 0.000 2.496 361 W HA 0.554 5.214 4.660 -0.000 0.000 0.327 361 W C -0.591 175.810 176.519 -0.197 0.000 1.086 361 W CA -1.020 56.249 57.345 -0.127 0.000 1.222 361 W CB 1.205 30.579 29.460 -0.144 0.000 1.304 361 W HN -0.006 nan 8.180 nan 0.000 0.547 362 V N 5.645 125.529 119.914 -0.050 0.000 2.378 362 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 362 V C -0.045 175.914 176.094 -0.225 0.000 1.016 362 V CA -0.898 61.203 62.300 -0.332 0.000 0.840 362 V CB 0.992 32.591 31.823 -0.373 0.000 0.994 362 V HN 0.338 nan 8.190 nan 0.000 0.431 363 M N 3.303 122.776 119.600 -0.211 0.000 2.364 363 M HA 0.461 4.941 4.480 -0.000 0.000 0.334 363 M C -0.474 175.769 176.300 -0.096 0.000 1.107 363 M CA -0.672 54.590 55.300 -0.063 0.000 0.988 363 M CB 1.603 34.268 32.600 0.108 0.000 1.673 363 M HN 0.561 nan 8.290 nan 0.000 0.441 364 D N 2.380 122.729 120.400 -0.085 0.000 2.336 364 D HA 0.119 4.758 4.640 -0.000 0.000 0.249 364 D C 0.951 177.179 176.300 -0.120 0.000 1.213 364 D CA 0.148 54.087 54.000 -0.102 0.000 0.870 364 D CB 1.207 41.941 40.800 -0.110 0.000 1.076 364 D HN 0.762 nan 8.370 nan 0.000 0.483 365 T N 1.310 115.802 114.554 -0.104 0.000 3.035 365 T HA -0.061 4.288 4.350 -0.000 0.000 0.268 365 T C 1.504 176.074 174.700 -0.218 0.000 1.109 365 T CA 0.779 62.802 62.100 -0.129 0.000 1.119 365 T CB 0.219 68.972 68.868 -0.191 0.000 0.900 365 T HN 0.299 nan 8.240 nan 0.000 0.503 366 K N 1.333 121.630 120.400 -0.172 0.000 2.067 366 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 366 K C 2.753 179.211 176.600 -0.237 0.000 1.048 366 K CA 1.583 57.770 56.287 -0.167 0.000 0.954 366 K CB -0.283 32.158 32.500 -0.100 0.000 0.737 366 K HN 0.535 nan 8.250 nan 0.000 0.444 367 T N -1.209 113.208 114.554 -0.228 0.000 3.067 367 T HA 0.073 4.423 4.350 -0.000 0.000 0.261 367 T C 0.440 174.935 174.700 -0.343 0.000 1.110 367 T CA 0.147 62.108 62.100 -0.232 0.000 1.113 367 T CB -0.199 68.573 68.868 -0.160 0.000 0.917 367 T HN 0.141 nan 8.240 nan 0.000 0.499 368 K N 0.680 120.768 120.400 -0.520 0.000 3.129 368 K HA -0.128 4.192 4.320 -0.000 0.000 0.273 368 K C -0.644 175.765 176.600 -0.319 0.000 1.123 368 K CA 0.524 56.286 56.287 -0.876 0.000 0.800 368 K CB -1.127 30.642 32.500 -1.219 0.000 1.238 368 K HN 0.492 nan 8.250 nan 0.000 0.492 369 Q N 0.483 120.181 119.800 -0.170 0.000 2.377 369 Q HA 0.325 4.664 4.340 -0.000 0.000 0.271 369 Q C -0.356 175.608 176.000 -0.061 0.000 1.077 369 Q CA -0.838 54.917 55.803 -0.080 0.000 0.820 369 Q CB 1.893 30.567 28.738 -0.107 0.000 1.347 369 Q HN 0.209 nan 8.270 nan 0.000 0.444 370 R N 0.890 121.341 120.500 -0.081 0.000 2.442 370 R HA 0.151 4.491 4.340 -0.000 0.000 0.291 370 R C 0.845 177.042 176.300 -0.170 0.000 1.069 370 R CA 0.167 56.177 56.100 -0.150 0.000 1.022 370 R CB 0.406 30.523 30.300 -0.305 0.000 0.976 370 R HN 0.556 nan 8.270 nan 0.000 0.443 371 V N 0.757 120.573 119.914 -0.163 0.000 3.645 371 V HA 0.532 4.652 4.120 -0.000 0.000 0.275 371 V C 0.168 176.174 176.094 -0.147 0.000 1.356 371 V CA 0.621 62.834 62.300 -0.145 0.000 1.051 371 V CB 0.212 31.963 31.823 -0.120 0.000 0.828 371 V HN 0.705 nan 8.190 nan 0.000 0.441 372 A N 1.249 123.964 122.820 -0.175 0.000 2.608 372 A HA 0.886 5.206 4.320 -0.000 0.000 0.292 372 A C -0.815 176.656 177.584 -0.187 0.000 1.066 372 A CA -0.825 51.122 52.037 -0.150 0.000 0.676 372 A CB 1.483 20.432 19.000 -0.085 0.000 1.277 372 A HN 0.667 nan 8.150 nan 0.000 0.413 373 R N 0.668 121.072 120.500 -0.159 0.000 2.548 373 R HA 0.797 5.137 4.340 -0.000 0.000 0.280 373 R C -1.183 175.119 176.300 0.004 0.000 1.061 373 R CA -0.530 55.498 56.100 -0.119 0.000 0.915 373 R CB 1.180 31.247 30.300 -0.387 0.000 1.210 373 R HN 1.228 nan 8.270 nan 0.000 0.442 374 I N -1.959 118.673 120.570 0.103 0.000 3.074 374 I HA 0.636 4.806 4.170 -0.000 0.000 0.310 374 I C -2.808 173.414 176.117 0.175 0.000 1.153 374 I CA -3.357 58.015 61.300 0.120 0.000 0.993 374 I CB 2.628 40.696 38.000 0.113 0.000 1.237 374 I HN 0.337 nan 8.210 nan 0.000 0.443 375 P HA 0.129 nan 4.420 nan 0.000 0.265 375 P C 0.621 178.042 177.300 0.202 0.000 1.193 375 P CA 0.123 63.334 63.100 0.185 0.000 0.765 375 P CB 0.827 32.620 31.700 0.155 0.000 0.823 376 G N 3.044 111.959 108.800 0.191 0.000 2.623 376 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 376 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 376 G C 0.469 175.427 174.900 0.097 0.000 1.138 376 G CA -0.246 44.954 45.100 0.166 0.000 0.794 376 G HN 0.536 nan 8.290 nan 0.000 0.535 377 R N -0.060 120.495 120.500 0.092 0.000 3.627 377 R HA -0.166 4.174 4.340 -0.000 0.000 0.281 377 R C -0.049 176.239 176.300 -0.021 0.000 1.140 377 R CA 0.575 56.706 56.100 0.052 0.000 0.761 377 R CB -1.933 28.422 30.300 0.092 0.000 1.181 377 R HN 0.341 nan 8.270 nan 0.000 0.472 378 D N -2.811 117.557 120.400 -0.053 0.000 2.911 378 D HA -0.195 4.445 4.640 -0.000 0.000 0.227 378 D C 0.320 176.497 176.300 -0.204 0.000 1.164 378 D CA 1.671 55.602 54.000 -0.116 0.000 0.782 378 D CB -1.083 39.660 40.800 -0.095 0.000 1.094 378 D HN 0.685 nan 8.370 nan 0.000 0.425 379 A N -0.365 122.269 122.820 -0.310 0.000 2.425 379 A HA 0.503 4.823 4.320 -0.000 0.000 0.242 379 A C 1.402 178.511 177.584 -0.792 0.000 1.077 379 A CA 0.017 51.743 52.037 -0.517 0.000 0.781 379 A CB 0.490 19.137 19.000 -0.589 0.000 1.020 379 A HN 0.251 nan 8.150 nan 0.000 0.494 380 L N 0.350 121.279 121.223 -0.489 0.000 2.653 380 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 380 L C 0.526 177.482 176.870 0.142 0.000 1.055 380 L CA 0.418 55.148 54.840 -0.184 0.000 0.880 380 L CB 0.416 42.502 42.059 0.045 0.000 1.195 380 L HN 0.608 nan 8.230 nan 0.000 0.492 381 S N 0.260 116.086 115.700 0.210 0.000 2.595 381 S HA 0.804 5.274 4.470 -0.000 0.000 0.281 381 S C -0.690 174.168 174.600 0.429 0.000 1.117 381 S CA -0.638 57.787 58.200 0.376 0.000 0.873 381 S CB 2.516 65.810 63.200 0.156 0.000 1.108 381 S HN 0.167 nan 8.310 nan 0.000 0.477 382 M N 0.018 119.792 119.600 0.291 0.000 2.664 382 M HA 0.850 5.330 4.480 -0.000 0.000 0.279 382 M C -1.011 175.346 176.300 0.096 0.000 1.275 382 M CA -0.532 54.872 55.300 0.173 0.000 0.829 382 M CB 2.059 34.674 32.600 0.024 0.000 1.727 382 M HN 0.521 nan 8.290 nan 0.000 0.459 383 T N 0.558 115.164 114.554 0.087 0.000 2.853 383 T HA 0.714 5.064 4.350 -0.000 0.000 0.311 383 T C -1.916 172.887 174.700 0.173 0.000 1.307 383 T CA -0.661 61.512 62.100 0.121 0.000 1.019 383 T CB 1.704 70.654 68.868 0.138 0.000 1.264 383 T HN 0.624 nan 8.240 nan 0.000 0.497 384 I N 2.887 123.551 120.570 0.156 0.000 2.509 384 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 384 I C -0.466 175.641 176.117 -0.016 0.000 1.020 384 I CA -0.688 60.651 61.300 0.065 0.000 1.088 384 I CB 1.741 39.735 38.000 -0.010 0.000 1.267 384 I HN 0.763 nan 8.210 nan 0.000 0.430 385 D N 4.259 124.467 120.400 -0.320 0.000 2.303 385 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 385 D C 0.864 177.001 176.300 -0.272 0.000 1.068 385 D CA -0.308 53.345 54.000 -0.579 0.000 0.830 385 D CB 1.448 41.424 40.800 -1.372 0.000 1.109 385 D HN 0.281 nan 8.370 nan 0.000 0.496 386 Q N 2.293 121.985 119.800 -0.181 0.000 2.020 386 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 386 Q C 1.556 177.499 176.000 -0.094 0.000 0.974 386 Q CA 1.477 57.204 55.803 -0.128 0.000 0.829 386 Q CB -0.164 28.495 28.738 -0.130 0.000 0.894 386 Q HN 0.692 nan 8.270 nan 0.000 0.433 387 Q N 0.086 119.825 119.800 -0.102 0.000 2.172 387 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 387 Q C 1.623 177.599 176.000 -0.039 0.000 0.964 387 Q CA 0.869 56.637 55.803 -0.057 0.000 0.855 387 Q CB 0.080 28.789 28.738 -0.048 0.000 0.918 387 Q HN 0.067 nan 8.270 nan 0.000 0.444 388 R N 0.618 121.066 120.500 -0.087 0.000 2.334 388 R HA 0.107 4.447 4.340 -0.000 0.000 0.216 388 R C -0.511 175.765 176.300 -0.041 0.000 0.905 388 R CA -0.010 56.056 56.100 -0.056 0.000 1.064 388 R CB 0.213 30.465 30.300 -0.080 0.000 1.046 388 R HN 0.181 nan 8.270 nan 0.000 0.508 389 N N 0.903 119.592 118.700 -0.018 0.000 2.696 389 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 389 N C -1.140 174.344 175.510 -0.043 0.000 1.031 389 N CA 0.949 54.023 53.050 0.039 0.000 0.730 389 N CB -1.173 37.349 38.487 0.058 0.000 0.894 389 N HN 0.236 nan 8.380 nan 0.000 0.544 390 L N -0.129 121.030 121.223 -0.107 0.000 2.370 390 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 390 L C 0.267 177.117 176.870 -0.033 0.000 1.002 390 L CA -0.627 54.171 54.840 -0.069 0.000 0.818 390 L CB 2.264 44.256 42.059 -0.111 0.000 1.325 390 L HN 0.160 nan 8.230 nan 0.000 0.418 391 M N 3.379 123.002 119.600 0.038 0.000 2.321 391 M HA 0.568 5.048 4.480 -0.000 0.000 0.315 391 M C -1.824 174.599 176.300 0.205 0.000 1.052 391 M CA -0.497 54.830 55.300 0.045 0.000 0.936 391 M CB 1.725 34.205 32.600 -0.200 0.000 1.639 391 M HN 0.475 nan 8.290 nan 0.000 0.433 392 L N 3.893 125.224 121.223 0.179 0.000 2.322 392 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 392 L C 0.161 177.131 176.870 0.166 0.000 1.036 392 L CA -0.686 54.222 54.840 0.115 0.000 0.807 392 L CB 1.804 43.803 42.059 -0.101 0.000 1.226 392 L HN 0.791 nan 8.230 nan 0.000 0.433 393 T N 0.504 115.193 114.554 0.226 0.000 2.916 393 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 393 T C -1.009 173.768 174.700 0.129 0.000 1.064 393 T CA -0.801 61.457 62.100 0.264 0.000 1.011 393 T CB 2.235 71.351 68.868 0.414 0.000 1.152 393 T HN 0.377 nan 8.240 nan 0.000 0.510 394 L N 1.959 123.234 121.223 0.086 0.000 2.505 394 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 394 L C -0.537 176.299 176.870 -0.057 0.000 0.954 394 L CA -0.352 54.487 54.840 -0.001 0.000 0.852 394 L CB 2.094 44.150 42.059 -0.006 0.000 1.282 394 L HN 0.882 nan 8.230 nan 0.000 0.403 395 D N 1.989 122.345 120.400 -0.074 0.000 2.340 395 D HA 0.386 5.026 4.640 -0.000 0.000 0.217 395 D C 1.110 177.350 176.300 -0.099 0.000 1.081 395 D CA 0.575 54.513 54.000 -0.103 0.000 0.842 395 D CB 0.743 41.487 40.800 -0.092 0.000 0.934 395 D HN 0.945 nan 8.370 nan 0.000 0.511 396 G N -0.870 107.873 108.800 -0.094 0.000 2.339 396 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 396 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 396 G C 1.075 175.933 174.900 -0.070 0.000 1.015 396 G CA 0.055 45.093 45.100 -0.102 0.000 0.635 396 G HN 0.771 nan 8.290 nan 0.000 0.499 397 G N -0.310 108.455 108.800 -0.058 0.000 2.599 397 G HA2 0.344 4.304 3.960 -0.000 0.000 0.196 397 G HA3 0.344 4.304 3.960 -0.000 0.000 0.196 397 G C 0.127 174.998 174.900 -0.049 0.000 1.148 397 G CA 0.582 45.660 45.100 -0.036 0.000 0.809 397 G HN 0.461 nan 8.290 nan 0.000 0.764 398 N N 0.417 119.079 118.700 -0.064 0.000 2.319 398 N HA 0.562 5.302 4.740 -0.000 0.000 0.305 398 N C -1.345 174.115 175.510 -0.083 0.000 1.103 398 N CA -0.258 52.743 53.050 -0.081 0.000 0.815 398 N CB 3.026 41.475 38.487 -0.064 0.000 1.288 398 N HN -0.139 nan 8.380 nan 0.000 0.493 399 V N 2.061 121.906 119.914 -0.114 0.000 2.417 399 V HA 0.339 4.458 4.120 -0.000 0.000 0.291 399 V C -0.214 175.834 176.094 -0.077 0.000 1.024 399 V CA -0.905 61.338 62.300 -0.096 0.000 0.861 399 V CB 1.381 33.111 31.823 -0.154 0.000 0.985 399 V HN 0.551 nan 8.190 nan 0.000 0.436 400 N N 3.253 121.938 118.700 -0.025 0.000 2.430 400 N HA 0.522 5.262 4.740 -0.000 0.000 0.292 400 N C -0.896 174.580 175.510 -0.058 0.000 1.051 400 N CA -0.351 52.656 53.050 -0.071 0.000 0.917 400 N CB 2.546 41.019 38.487 -0.024 0.000 1.164 400 N HN 0.369 nan 8.380 nan 0.000 0.484 401 V N 3.054 122.873 119.914 -0.159 0.000 2.384 401 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 401 V C -0.947 175.046 176.094 -0.168 0.000 1.020 401 V CA -0.604 61.665 62.300 -0.053 0.000 0.850 401 V CB 0.053 31.899 31.823 0.038 0.000 0.987 401 V HN 0.506 nan 8.190 nan 0.000 0.436 402 Y N 1.731 122.054 120.300 0.037 0.000 2.429 402 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 402 Y C 0.097 176.000 175.900 0.005 0.000 1.004 402 Y CA -1.112 57.002 58.100 0.024 0.000 1.075 402 Y CB 1.626 40.093 38.460 0.011 0.000 1.214 402 Y HN 0.664 nan 8.280 nan 0.000 0.455 403 D N 3.574 124.075 120.400 0.169 0.000 2.295 403 D HA 0.189 4.829 4.640 -0.000 0.000 0.248 403 D C 0.106 176.447 176.300 0.068 0.000 1.154 403 D CA -0.261 53.792 54.000 0.089 0.000 0.857 403 D CB 0.586 41.429 40.800 0.072 0.000 1.117 403 D HN 0.582 nan 8.370 nan 0.000 0.468 404 I N 1.078 121.638 120.570 -0.017 0.000 3.762 404 I HA 0.195 4.365 4.170 -0.000 0.000 0.333 404 I C 1.060 177.078 176.117 -0.165 0.000 1.566 404 I CA -0.485 60.766 61.300 -0.082 0.000 1.129 404 I CB 0.153 38.022 38.000 -0.219 0.000 1.218 404 I HN 0.208 nan 8.210 nan 0.000 0.456 405 S N -0.423 115.224 115.700 -0.089 0.000 2.447 405 S HA 0.033 4.503 4.470 -0.000 0.000 0.233 405 S C 0.968 175.526 174.600 -0.069 0.000 1.006 405 S CA 0.534 58.686 58.200 -0.080 0.000 0.957 405 S CB -0.258 62.935 63.200 -0.011 0.000 0.773 405 S HN 0.579 nan 8.310 nan 0.000 0.507 406 Q N 0.464 120.238 119.800 -0.043 0.000 2.359 406 Q HA 0.449 4.789 4.340 -0.000 0.000 0.275 406 Q C -2.198 173.790 176.000 -0.021 0.000 1.082 406 Q CA -2.390 53.398 55.803 -0.025 0.000 0.849 406 Q CB 0.907 29.643 28.738 -0.004 0.000 1.377 406 Q HN -0.007 nan 8.270 nan 0.000 0.452 407 P HA -0.171 nan 4.420 nan 0.000 0.216 407 P C -0.131 177.164 177.300 -0.008 0.000 1.150 407 P CA 1.302 64.384 63.100 -0.030 0.000 0.843 407 P CB 0.347 32.019 31.700 -0.047 0.000 0.787 408 E N 0.341 120.543 120.200 0.003 0.000 2.152 408 E HA 0.186 4.536 4.350 -0.000 0.000 0.285 408 E C -2.295 174.342 176.600 0.062 0.000 1.043 408 E CA -2.739 53.675 56.400 0.024 0.000 0.839 408 E CB -0.021 29.689 29.700 0.017 0.000 1.069 408 E HN 0.065 nan 8.360 nan 0.000 0.399 409 P HA 0.094 nan 4.420 nan 0.000 0.271 409 P C -1.275 176.147 177.300 0.205 0.000 1.218 409 P CA -0.128 63.053 63.100 0.136 0.000 0.780 409 P CB 0.552 32.287 31.700 0.058 0.000 0.901 410 K N 2.671 123.213 120.400 0.237 0.000 2.358 410 K HA 0.362 4.681 4.320 -0.000 0.000 0.260 410 K C -0.976 175.733 176.600 0.181 0.000 0.956 410 K CA -0.964 55.436 56.287 0.187 0.000 0.834 410 K CB 0.669 33.229 32.500 0.099 0.000 1.102 410 K HN 0.263 nan 8.250 nan 0.000 0.431 411 L N 6.351 127.618 121.223 0.074 0.000 2.418 411 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 411 L C 0.188 176.967 176.870 -0.152 0.000 1.135 411 L CA 0.517 55.195 54.840 -0.270 0.000 0.870 411 L CB 0.380 42.277 42.059 -0.271 0.000 1.154 411 L HN 0.857 nan 8.230 nan 0.000 0.462 412 L N 4.954 126.078 121.223 -0.166 0.000 2.316 412 L HA 0.282 4.622 4.340 -0.000 0.000 0.207 412 L C 0.771 177.601 176.870 -0.066 0.000 1.070 412 L CA 0.157 54.959 54.840 -0.064 0.000 0.820 412 L CB -0.232 41.827 42.059 -0.000 0.000 0.992 412 L HN 0.777 nan 8.230 nan 0.000 0.466 413 R N -1.520 118.916 120.500 -0.106 0.000 2.765 413 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 413 R C -1.576 174.658 176.300 -0.109 0.000 1.028 413 R CA -0.687 55.365 56.100 -0.079 0.000 0.860 413 R CB 1.163 31.445 30.300 -0.031 0.000 1.270 413 R HN -0.313 nan 8.270 nan 0.000 0.484 414 T N 2.084 116.587 114.554 -0.085 0.000 2.824 414 T HA 0.497 4.846 4.350 -0.000 0.000 0.282 414 T C -0.168 174.486 174.700 -0.078 0.000 0.993 414 T CA -0.636 61.412 62.100 -0.087 0.000 0.967 414 T CB 0.992 69.815 68.868 -0.075 0.000 0.960 414 T HN 0.379 nan 8.240 nan 0.000 0.441 415 I N 3.240 123.745 120.570 -0.107 0.000 2.306 415 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 415 I C 0.563 176.592 176.117 -0.147 0.000 1.036 415 I CA -0.553 60.660 61.300 -0.146 0.000 1.221 415 I CB 0.800 38.638 38.000 -0.269 0.000 1.385 415 I HN 0.516 nan 8.210 nan 0.000 0.472 416 E N 4.647 124.794 120.200 -0.090 0.000 2.313 416 E HA 0.344 4.694 4.350 -0.000 0.000 0.276 416 E C 0.816 177.384 176.600 -0.054 0.000 1.031 416 E CA -0.157 56.204 56.400 -0.065 0.000 0.857 416 E CB 1.194 30.871 29.700 -0.038 0.000 1.040 416 E HN 0.882 nan 8.360 nan 0.000 0.408 417 G N 2.333 111.108 108.800 -0.041 0.000 2.221 417 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 417 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 417 G C 0.802 175.723 174.900 0.034 0.000 1.041 417 G CA 0.285 45.383 45.100 -0.003 0.000 0.807 417 G HN 0.636 nan 8.290 nan 0.000 0.502 418 A N -1.352 121.443 122.820 -0.041 0.000 2.067 418 A HA 0.664 4.984 4.320 -0.000 0.000 0.219 418 A C 1.524 179.275 177.584 0.278 0.000 1.158 418 A CA 2.175 54.191 52.037 -0.036 0.000 0.661 418 A CB 0.027 18.815 19.000 -0.353 0.000 0.801 418 A HN 2.422 nan 8.150 nan 0.000 0.452 419 A N -1.921 121.004 122.820 0.176 0.000 2.601 419 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 419 A C 0.092 177.738 177.584 0.103 0.000 1.075 419 A CA -0.076 52.088 52.037 0.211 0.000 0.671 419 A CB 0.172 19.236 19.000 0.107 0.000 1.277 419 A HN 0.080 nan 8.150 nan 0.000 0.417 420 E N -0.182 120.076 120.200 0.097 0.000 2.140 420 E HA 0.311 4.661 4.350 -0.000 0.000 0.191 420 E C 0.567 177.174 176.600 0.011 0.000 0.973 420 E CA 1.028 57.459 56.400 0.052 0.000 0.829 420 E CB 0.337 30.080 29.700 0.072 0.000 0.781 420 E HN 0.873 nan 8.360 nan 0.000 0.466 421 A N 1.264 124.080 122.820 -0.007 0.000 3.158 421 A HA 0.302 4.622 4.320 -0.000 0.000 0.302 421 A C -0.786 176.740 177.584 -0.096 0.000 1.162 421 A CA -0.418 51.588 52.037 -0.052 0.000 0.824 421 A CB 1.048 20.037 19.000 -0.018 0.000 1.322 421 A HN 0.000 nan 8.150 nan 0.000 0.510 422 S N 1.055 116.691 115.700 -0.106 0.000 2.454 422 S HA 0.703 5.173 4.470 -0.000 0.000 0.306 422 S C 0.214 174.712 174.600 -0.171 0.000 1.100 422 S CA -0.492 57.630 58.200 -0.129 0.000 1.087 422 S CB 0.724 63.875 63.200 -0.082 0.000 1.019 422 S HN 0.568 nan 8.310 nan 0.000 0.480 423 L N 3.705 124.796 121.223 -0.220 0.000 2.959 423 L HA 0.459 4.799 4.340 -0.000 0.000 0.259 423 L C 0.356 177.137 176.870 -0.149 0.000 1.185 423 L CA 0.013 54.702 54.840 -0.252 0.000 0.998 423 L CB 0.342 42.106 42.059 -0.490 0.000 1.337 423 L HN 0.616 nan 8.230 nan 0.000 0.555 424 Q N 0.921 120.659 119.800 -0.104 0.000 2.268 424 Q HA 0.470 4.810 4.340 -0.000 0.000 0.266 424 Q C -1.995 173.991 176.000 -0.023 0.000 1.006 424 Q CA -0.163 55.614 55.803 -0.045 0.000 0.824 424 Q CB 3.619 32.328 28.738 -0.049 0.000 1.306 424 Q HN -0.069 nan 8.270 nan 0.000 0.424 425 V N 3.607 123.520 119.914 -0.002 0.000 2.823 425 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 425 V C -1.651 174.440 176.094 -0.004 0.000 1.072 425 V CA -0.136 62.154 62.300 -0.017 0.000 0.937 425 V CB 2.374 34.158 31.823 -0.066 0.000 1.013 425 V HN 0.917 nan 8.190 nan 0.000 0.430 426 Q N 4.051 123.858 119.800 0.011 0.000 2.345 426 Q HA 0.497 4.837 4.340 -0.000 0.000 0.275 426 Q C -1.732 174.315 176.000 0.079 0.000 1.063 426 Q CA -0.482 55.362 55.803 0.068 0.000 0.819 426 Q CB 3.003 31.805 28.738 0.107 0.000 1.356 426 Q HN 0.694 nan 8.270 nan 0.000 0.418 427 F N 0.810 120.844 119.950 0.141 0.000 2.389 427 F HA 0.128 4.655 4.527 -0.000 0.000 0.337 427 F C 1.007 176.964 175.800 0.261 0.000 1.112 427 F CA -0.255 57.853 58.000 0.181 0.000 1.192 427 F CB 0.618 39.666 39.000 0.079 0.000 1.185 427 F HN 0.442 nan 8.300 nan 0.000 0.552 428 H N 3.974 123.349 119.070 0.509 0.000 3.004 428 H HA 0.082 4.638 4.556 -0.000 0.000 0.316 428 H C -2.187 173.283 175.328 0.237 0.000 1.014 428 H CA -1.358 54.921 56.048 0.385 0.000 1.454 428 H CB 0.812 30.802 29.762 0.380 0.000 1.472 428 H HN 0.210 nan 8.280 nan 0.000 0.571 429 P HA -0.074 nan 4.420 nan 0.000 0.268 429 P C 0.659 178.087 177.300 0.214 0.000 1.205 429 P CA 0.155 63.340 63.100 0.141 0.000 0.771 429 P CB 0.747 32.464 31.700 0.028 0.000 0.858 430 V N -0.250 119.739 119.914 0.125 0.000 3.548 430 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 430 V C 1.846 177.974 176.094 0.057 0.000 1.446 430 V CA 1.189 63.549 62.300 0.100 0.000 1.023 430 V CB -0.505 31.364 31.823 0.076 0.000 0.820 430 V HN 0.503 nan 8.190 nan 0.000 0.438 431 G N 1.185 110.009 108.800 0.039 0.000 2.448 431 G HA2 0.354 4.314 3.960 -0.000 0.000 0.219 431 G HA3 0.354 4.314 3.960 -0.000 0.000 0.219 431 G C 1.073 175.990 174.900 0.027 0.000 1.127 431 G CA 0.994 46.109 45.100 0.024 0.000 0.766 431 G HN 1.728 nan 8.290 nan 0.000 0.552 432 G N -2.421 106.401 108.800 0.035 0.000 2.707 432 G HA2 0.429 4.388 3.960 -0.000 0.000 0.686 432 G HA3 0.429 4.388 3.960 -0.000 0.000 0.686 432 G C 0.143 175.057 174.900 0.024 0.000 1.315 432 G CA -0.170 44.947 45.100 0.030 0.000 0.832 432 G HN 1.071 nan 8.290 nan 0.000 0.573 433 T N 0.000 114.566 114.554 0.020 0.000 3.816 433 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 433 T CA 0.000 62.110 62.100 0.017 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