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 2agw_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 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 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.303 30.300 0.006 0.000 0.687 74 E N 2.183 122.388 120.200 0.008 0.000 2.366 74 E HA 0.372 4.724 4.350 0.003 0.000 0.266 74 E C -0.490 176.118 176.600 0.014 0.000 1.051 74 E CA -0.607 55.799 56.400 0.010 0.000 0.884 74 E CB 1.777 31.482 29.700 0.008 0.000 1.006 74 E HN 0.200 nan 8.360 nan 0.000 0.417 75 V N 3.168 123.095 119.914 0.020 0.000 2.531 75 V HA 0.147 4.269 4.120 0.003 0.000 0.301 75 V C -0.583 175.534 176.094 0.038 0.000 1.034 75 V CA -0.951 61.365 62.300 0.026 0.000 0.865 75 V CB 1.553 33.392 31.823 0.027 0.000 0.995 75 V HN 0.486 nan 8.190 nan 0.000 0.424 76 L N 5.672 126.918 121.223 0.038 0.000 2.410 76 L HA 0.608 4.950 4.340 0.003 0.000 0.273 76 L C 0.514 177.428 176.870 0.073 0.000 1.144 76 L CA 0.955 55.827 54.840 0.053 0.000 0.863 76 L CB 0.910 42.994 42.059 0.042 0.000 1.140 76 L HN 0.975 nan 8.230 nan 0.000 0.463 77 T N 1.847 116.479 114.554 0.130 0.000 2.924 77 T HA 0.914 5.266 4.350 0.003 0.000 0.291 77 T C 0.033 174.840 174.700 0.178 0.000 1.045 77 T CA -0.270 61.917 62.100 0.146 0.000 1.015 77 T CB 1.610 70.591 68.868 0.188 0.000 1.103 77 T HN 0.785 nan 8.240 nan 0.000 0.496 78 G N -1.315 107.492 108.800 0.012 0.000 2.938 78 G HA2 0.604 4.566 3.960 0.003 0.000 0.258 78 G HA3 0.604 4.566 3.960 0.003 0.000 0.258 78 G C 0.789 175.504 174.900 -0.307 0.000 1.356 78 G CA -0.575 44.505 45.100 -0.033 0.000 1.052 78 G HN 1.962 nan 8.290 nan 0.000 0.550 79 G N -1.545 107.146 108.800 -0.181 0.000 2.143 79 G HA2 -0.218 3.744 3.960 0.003 0.000 0.249 79 G HA3 -0.218 3.744 3.960 0.003 0.000 0.249 79 G C 0.335 175.100 174.900 -0.224 0.000 0.981 79 G CA 0.486 45.469 45.100 -0.195 0.000 0.665 79 G HN 0.798 nan 8.290 nan 0.000 0.528 80 H N 0.419 119.510 119.070 0.035 0.000 2.505 80 H HA 0.589 5.145 4.556 0.001 0.000 0.355 80 H C 0.415 175.763 175.328 0.034 0.000 1.179 80 H CA 0.455 56.521 56.048 0.029 0.000 1.343 80 H CB 1.457 31.234 29.762 0.024 0.000 1.501 80 H HN 0.212 nan 8.280 nan 0.000 0.569 81 S N 0.522 116.318 115.700 0.160 0.000 2.687 81 S HA 0.194 4.665 4.470 0.003 0.000 0.283 81 S C 0.240 174.885 174.600 0.076 0.000 1.170 81 S CA -0.899 57.359 58.200 0.098 0.000 1.008 81 S CB 1.560 64.802 63.200 0.069 0.000 1.026 81 S HN 0.298 nan 8.310 nan 0.000 0.541 82 V N 2.947 122.891 119.914 0.050 0.000 2.720 82 V HA -0.028 4.094 4.120 0.003 0.000 0.307 82 V C 1.531 177.621 176.094 -0.006 0.000 1.071 82 V CA 0.744 63.050 62.300 0.010 0.000 1.199 82 V CB 0.861 32.684 31.823 0.000 0.000 0.900 82 V HN 1.120 nan 8.190 nan 0.000 0.494 83 S N 2.558 118.242 115.700 -0.027 0.000 2.558 83 S HA 0.348 4.820 4.470 0.003 0.000 0.217 83 S C 0.570 175.146 174.600 -0.039 0.000 0.975 83 S CA 0.285 58.468 58.200 -0.030 0.000 0.912 83 S CB 0.140 63.317 63.200 -0.039 0.000 0.776 83 S HN 1.090 nan 8.310 nan 0.000 0.526 84 A N 2.367 125.156 122.820 -0.051 0.000 2.380 84 A HA 0.803 5.124 4.320 0.003 0.000 0.315 84 A C -2.829 174.718 177.584 -0.062 0.000 1.101 84 A CA -2.271 49.730 52.037 -0.060 0.000 0.771 84 A CB 0.801 19.754 19.000 -0.077 0.000 1.287 84 A HN 0.248 nan 8.150 nan 0.000 0.436 85 P HA 0.076 nan 4.420 nan 0.000 0.269 85 P C 0.261 177.501 177.300 -0.101 0.000 1.215 85 P CA 0.075 63.135 63.100 -0.068 0.000 0.780 85 P CB 0.618 32.289 31.700 -0.049 0.000 0.898 86 Q N 1.023 120.722 119.800 -0.169 0.000 2.133 86 Q HA -0.233 4.109 4.340 0.003 0.000 0.208 86 Q C 1.889 177.779 176.000 -0.184 0.000 0.991 86 Q CA 2.024 57.592 55.803 -0.393 0.000 0.867 86 Q CB -0.182 28.198 28.738 -0.597 0.000 0.911 86 Q HN 0.658 nan 8.270 nan 0.000 0.417 87 E N 0.093 120.270 120.200 -0.039 0.000 2.401 87 E HA -0.171 4.181 4.350 0.003 0.000 0.199 87 E C 0.802 177.524 176.600 0.204 0.000 1.023 87 E CA 0.941 57.402 56.400 0.101 0.000 0.859 87 E CB -0.073 29.672 29.700 0.075 0.000 0.780 87 E HN 0.282 nan 8.360 nan 0.000 0.523 88 N N 0.517 119.261 118.700 0.074 0.000 2.353 88 N HA 0.071 4.813 4.740 0.003 0.000 0.185 88 N C -0.217 175.363 175.510 0.116 0.000 1.098 88 N CA 0.161 53.188 53.050 -0.039 0.000 0.872 88 N CB 0.336 38.721 38.487 -0.171 0.000 0.970 88 N HN 0.132 nan 8.380 nan 0.000 0.467 89 R N 0.774 121.381 120.500 0.178 0.000 2.404 89 R HA 0.507 4.849 4.340 0.003 0.000 0.291 89 R C 0.132 176.506 176.300 0.123 0.000 1.025 89 R CA -0.460 55.684 56.100 0.073 0.000 0.991 89 R CB 1.488 31.799 30.300 0.018 0.000 1.053 89 R HN 0.123 nan 8.270 nan 0.000 0.479 90 I N -1.554 118.933 120.570 -0.140 0.000 3.002 90 I HA 0.521 4.693 4.170 0.003 0.000 0.310 90 I C -1.341 174.458 176.117 -0.531 0.000 1.087 90 I CA -1.314 59.861 61.300 -0.208 0.000 1.017 90 I CB 1.981 39.852 38.000 -0.215 0.000 1.226 90 I HN 0.425 nan 8.210 nan 0.000 0.443 91 Y N 2.963 123.264 120.300 0.001 0.000 2.332 91 Y HA 0.579 5.131 4.550 0.003 0.000 0.326 91 Y C -0.527 175.373 175.900 0.000 0.000 0.978 91 Y CA -0.895 57.210 58.100 0.009 0.000 1.205 91 Y CB 2.106 40.557 38.460 -0.015 0.000 1.131 91 Y HN 0.271 nan 8.280 nan 0.000 0.462 92 V N 5.291 125.275 119.914 0.116 0.000 2.328 92 V HA 0.242 4.364 4.120 0.003 0.000 0.278 92 V C -0.083 176.019 176.094 0.013 0.000 1.021 92 V CA -0.724 61.619 62.300 0.071 0.000 0.838 92 V CB 1.116 33.014 31.823 0.125 0.000 0.999 92 V HN 0.697 nan 8.190 nan 0.000 0.447 93 M N 4.895 124.477 119.600 -0.031 0.000 2.135 93 M HA 0.340 4.822 4.480 0.003 0.000 0.345 93 M C -0.397 175.817 176.300 -0.144 0.000 1.340 93 M CA -0.165 55.078 55.300 -0.095 0.000 1.162 93 M CB 0.134 32.674 32.600 -0.100 0.000 1.570 93 M HN 0.560 nan 8.290 nan 0.000 0.454 94 D N 2.365 122.642 120.400 -0.205 0.000 2.396 94 D HA 0.185 4.827 4.640 0.003 0.000 0.225 94 D C 0.836 177.038 176.300 -0.162 0.000 1.121 94 D CA 0.153 54.036 54.000 -0.194 0.000 0.853 94 D CB 1.059 41.677 40.800 -0.303 0.000 1.043 94 D HN 0.755 nan 8.370 nan 0.000 0.500 95 S N 2.165 117.785 115.700 -0.133 0.000 2.423 95 S HA -0.131 4.341 4.470 0.003 0.000 0.231 95 S C 1.109 175.677 174.600 -0.053 0.000 1.014 95 S CA 0.470 58.603 58.200 -0.112 0.000 0.965 95 S CB -0.438 62.708 63.200 -0.089 0.000 0.785 95 S HN 0.517 nan 8.310 nan 0.000 0.495 96 V N 1.736 121.641 119.914 -0.015 0.000 5.830 96 V HA -0.233 3.889 4.120 0.003 0.000 0.274 96 V C 0.773 176.894 176.094 0.044 0.000 0.632 96 V CA 0.958 63.279 62.300 0.034 0.000 0.594 96 V CB -2.989 28.861 31.823 0.045 0.000 0.249 96 V HN 0.606 nan 8.190 nan 0.000 0.697 97 F N 0.863 120.753 119.950 -0.100 0.000 2.161 97 F HA -0.188 4.341 4.527 0.003 0.000 0.300 97 F C 2.104 177.829 175.800 -0.125 0.000 1.089 97 F CA 2.453 60.385 58.000 -0.114 0.000 1.282 97 F CB 0.058 38.989 39.000 -0.115 0.000 1.010 97 F HN 0.343 nan 8.300 nan 0.000 0.485 98 M N -0.953 118.590 119.600 -0.095 0.000 2.279 98 M HA -0.157 4.325 4.480 0.003 0.000 0.264 98 M C 0.132 175.980 176.300 -0.753 0.000 1.062 98 M CA 1.546 56.625 55.300 -0.368 0.000 1.099 98 M CB -0.947 31.479 32.600 -0.290 0.000 1.394 98 M HN 0.144 nan 8.290 nan 0.000 0.426 99 H N -0.531 118.501 119.070 -0.064 0.000 2.514 99 H HA 0.184 4.744 4.556 0.006 0.000 0.226 99 H C 0.631 175.935 175.328 -0.041 0.000 1.421 99 H CA -0.411 55.611 56.048 -0.043 0.000 1.394 99 H CB 0.300 30.056 29.762 -0.011 0.000 1.701 99 H HN 0.095 nan 8.280 nan 0.000 0.515 100 L N 2.038 123.235 121.223 -0.044 0.000 2.362 100 L HA -0.088 4.254 4.340 0.003 0.000 0.219 100 L C 2.270 179.157 176.870 0.028 0.000 1.134 100 L CA 1.796 56.579 54.840 -0.095 0.000 0.807 100 L CB -0.336 41.564 42.059 -0.264 0.000 0.927 100 L HN 0.440 nan 8.230 nan 0.000 0.447 101 T N -4.160 110.512 114.554 0.198 0.000 3.113 101 T HA -0.102 4.250 4.350 0.003 0.000 0.263 101 T C 1.229 176.003 174.700 0.123 0.000 1.143 101 T CA 0.837 63.079 62.100 0.238 0.000 1.090 101 T CB -0.293 68.698 68.868 0.204 0.000 0.922 101 T HN 0.497 nan 8.240 nan 0.000 0.521 102 E N 1.902 122.153 120.200 0.084 0.000 3.167 102 E HA 0.228 4.580 4.350 0.003 0.000 0.210 102 E C -0.094 176.519 176.600 0.022 0.000 1.004 102 E CA -0.385 56.050 56.400 0.059 0.000 1.256 102 E CB 0.444 30.182 29.700 0.064 0.000 1.193 102 E HN 0.636 nan 8.360 nan 0.000 0.448 103 S N 1.256 116.942 115.700 -0.023 0.000 2.576 103 S HA 0.239 4.710 4.470 0.003 0.000 0.272 103 S C 0.221 174.773 174.600 -0.079 0.000 1.352 103 S CA -0.440 57.714 58.200 -0.076 0.000 1.021 103 S CB 1.082 64.203 63.200 -0.133 0.000 0.887 103 S HN 0.401 nan 8.310 nan 0.000 0.542 104 R N -0.454 119.966 120.500 -0.133 0.000 2.712 104 R HA 0.468 4.810 4.340 0.003 0.000 0.272 104 R C -2.239 173.929 176.300 -0.220 0.000 1.032 104 R CA -0.899 55.116 56.100 -0.142 0.000 0.874 104 R CB 0.442 30.703 30.300 -0.064 0.000 1.256 104 R HN 0.496 nan 8.270 nan 0.000 0.468 105 V N 2.460 122.280 119.914 -0.156 0.000 2.407 105 V HA 0.361 4.483 4.120 0.003 0.000 0.278 105 V C -0.279 175.811 176.094 -0.008 0.000 1.037 105 V CA -0.674 61.569 62.300 -0.096 0.000 0.900 105 V CB 0.903 32.708 31.823 -0.031 0.000 0.983 105 V HN 0.567 nan 8.190 nan 0.000 0.459 106 H N 3.034 122.131 119.070 0.045 0.000 2.467 106 H HA 0.526 5.083 4.556 0.003 0.000 0.326 106 H C -0.420 174.811 175.328 -0.162 0.000 1.094 106 H CA -0.730 55.308 56.048 -0.018 0.000 1.253 106 H CB 1.862 31.783 29.762 0.264 0.000 1.439 106 H HN 0.406 nan 8.280 nan 0.000 0.479 107 V N 5.385 125.070 119.914 -0.383 0.000 2.370 107 V HA 0.229 4.351 4.120 0.003 0.000 0.279 107 V C -0.497 175.218 176.094 -0.632 0.000 1.029 107 V CA -0.564 61.438 62.300 -0.497 0.000 0.870 107 V CB 0.099 31.654 31.823 -0.447 0.000 0.984 107 V HN 0.604 nan 8.190 nan 0.000 0.451 108 Y N 1.440 121.529 120.300 -0.353 0.000 2.524 108 Y HA 0.441 4.994 4.550 0.004 0.000 0.344 108 Y C 0.174 175.972 175.900 -0.169 0.000 1.012 108 Y CA -0.908 57.065 58.100 -0.212 0.000 1.068 108 Y CB 1.781 40.182 38.460 -0.098 0.000 1.249 108 Y HN 0.549 nan 8.280 nan 0.000 0.468 109 D N 1.523 121.960 120.400 0.061 0.000 2.347 109 D HA 0.004 4.645 4.640 0.003 0.000 0.235 109 D C 0.359 176.672 176.300 0.022 0.000 1.149 109 D CA -0.209 53.782 54.000 -0.015 0.000 0.850 109 D CB 0.641 41.403 40.800 -0.064 0.000 1.061 109 D HN 0.625 nan 8.370 nan 0.000 0.487 110 Y N 1.864 122.181 120.300 0.029 0.000 2.509 110 Y HA -0.089 4.463 4.550 0.003 0.000 0.293 110 Y C 1.997 177.915 175.900 0.030 0.000 1.133 110 Y CA 1.306 59.415 58.100 0.016 0.000 1.283 110 Y CB -0.794 37.680 38.460 0.023 0.000 1.001 110 Y HN 0.298 nan 8.280 nan 0.000 0.555 111 T N -1.345 112.925 114.554 -0.473 0.000 2.951 111 T HA -0.103 4.249 4.350 0.003 0.000 0.268 111 T C 1.029 175.668 174.700 -0.101 0.000 1.073 111 T CA 1.219 63.133 62.100 -0.309 0.000 1.134 111 T CB -0.482 68.163 68.868 -0.372 0.000 0.884 111 T HN 0.639 nan 8.240 nan 0.000 0.479 112 N N -0.461 118.198 118.700 -0.068 0.000 2.036 112 N HA 0.245 4.987 4.740 0.003 0.000 0.228 112 N C 1.292 176.814 175.510 0.019 0.000 1.368 112 N CA 0.322 53.359 53.050 -0.022 0.000 0.846 112 N CB -0.052 38.416 38.487 -0.031 0.000 1.145 112 N HN 0.518 nan 8.380 nan 0.000 0.502 113 G N 0.843 109.672 108.800 0.048 0.000 2.168 113 G HA2 -0.384 3.578 3.960 0.003 0.000 0.263 113 G HA3 -0.384 3.578 3.960 0.003 0.000 0.263 113 G C -0.126 174.923 174.900 0.248 0.000 0.977 113 G CA 0.606 45.772 45.100 0.110 0.000 0.659 113 G HN 0.687 nan 8.290 nan 0.000 0.533 114 K N -0.032 120.467 120.400 0.165 0.000 2.368 114 K HA 0.440 4.762 4.320 0.003 0.000 0.282 114 K C -0.003 176.655 176.600 0.097 0.000 1.035 114 K CA -0.861 55.505 56.287 0.131 0.000 0.973 114 K CB 0.098 32.618 32.500 0.034 0.000 0.957 114 K HN 0.071 nan 8.250 nan 0.000 0.474 115 F N 5.932 125.769 119.950 -0.188 0.000 2.506 115 F HA 0.078 4.606 4.527 0.003 0.000 0.371 115 F C 0.445 176.042 175.800 -0.338 0.000 1.078 115 F CA 0.058 57.710 58.000 -0.580 0.000 1.195 115 F CB 0.432 39.122 39.000 -0.517 0.000 1.099 115 F HN 0.536 nan 8.300 nan 0.000 0.548 116 L N 4.939 125.734 121.223 -0.714 0.000 2.470 116 L HA 0.460 4.802 4.340 0.003 0.000 0.219 116 L C 1.075 177.679 176.870 -0.444 0.000 1.071 116 L CA 0.417 55.003 54.840 -0.423 0.000 0.850 116 L CB -0.286 41.576 42.059 -0.328 0.000 1.040 116 L HN 0.839 nan 8.230 nan 0.000 0.475 117 G N 0.321 108.606 108.800 -0.858 0.000 2.327 117 G HA2 0.422 4.384 3.960 0.003 0.000 0.291 117 G HA3 0.422 4.384 3.960 0.003 0.000 0.291 117 G C -1.700 172.898 174.900 -0.504 0.000 1.290 117 G CA -0.248 44.581 45.100 -0.452 0.000 0.857 117 G HN -0.040 nan 8.290 nan 0.000 0.520 118 M N -1.875 117.656 119.600 -0.115 0.000 2.682 118 M HA 0.830 5.312 4.480 0.003 0.000 0.272 118 M C -1.582 174.698 176.300 -0.034 0.000 1.232 118 M CA -0.974 54.325 55.300 -0.002 0.000 0.849 118 M CB 1.881 34.628 32.600 0.246 0.000 1.695 118 M HN 0.816 nan 8.290 nan 0.000 0.481 119 V N 2.081 121.918 119.914 -0.128 0.000 2.443 119 V HA 0.677 4.798 4.120 0.003 0.000 0.293 119 V C -2.387 173.533 176.094 -0.290 0.000 1.021 119 V CA -1.212 60.840 62.300 -0.414 0.000 0.848 119 V CB 1.930 33.327 31.823 -0.709 0.000 0.998 119 V HN 0.816 nan 8.190 nan 0.000 0.424 120 P HA 0.219 nan 4.420 nan 0.000 0.276 120 P C 0.211 177.489 177.300 -0.037 0.000 1.230 120 P CA 0.064 63.148 63.100 -0.027 0.000 0.776 120 P CB 1.108 32.873 31.700 0.108 0.000 0.888 121 T N -0.857 113.677 114.554 -0.033 0.000 3.337 121 T HA 0.532 4.884 4.350 0.003 0.000 0.299 121 T C 0.732 175.391 174.700 -0.068 0.000 0.998 121 T CA 0.289 62.362 62.100 -0.045 0.000 0.948 121 T CB -0.438 68.374 68.868 -0.094 0.000 1.170 121 T HN 0.604 nan 8.240 nan 0.000 0.508 122 A N 1.899 124.704 122.820 -0.026 0.000 5.584 122 A HA -0.175 4.147 4.320 0.003 0.000 0.303 122 A C -0.021 177.562 177.584 -0.002 0.000 1.923 122 A CA 0.821 52.832 52.037 -0.042 0.000 0.717 122 A CB -1.754 17.072 19.000 -0.290 0.000 1.281 122 A HN 1.102 nan 8.150 nan 0.000 0.379 123 F N 2.407 122.268 119.950 -0.148 0.000 2.444 123 F HA 0.476 5.005 4.527 0.002 0.000 0.360 123 F C 0.999 176.764 175.800 -0.059 0.000 1.106 123 F CA 0.578 58.532 58.000 -0.076 0.000 1.170 123 F CB -0.210 38.765 39.000 -0.042 0.000 1.113 123 F HN 0.998 nan 8.300 nan 0.000 0.521 124 N N 3.689 122.031 118.700 -0.597 0.000 2.688 124 N HA -0.186 4.556 4.740 0.003 0.000 0.258 124 N C -0.152 175.252 175.510 -0.176 0.000 1.016 124 N CA 0.746 53.510 53.050 -0.476 0.000 0.747 124 N CB -0.908 37.179 38.487 -0.666 0.000 0.895 124 N HN 0.987 nan 8.380 nan 0.000 0.543 125 G N 0.873 109.578 108.800 -0.158 0.000 2.491 125 G HA2 0.255 4.217 3.960 0.003 0.000 0.242 125 G HA3 0.255 4.217 3.960 0.003 0.000 0.242 125 G C -0.395 174.432 174.900 -0.121 0.000 1.266 125 G CA -0.254 44.788 45.100 -0.096 0.000 0.844 125 G HN 0.619 nan 8.290 nan 0.000 0.571 126 H N -0.840 118.102 119.070 -0.213 0.000 2.670 126 H HA 0.655 5.213 4.556 0.003 0.000 0.361 126 H C -0.871 174.416 175.328 -0.069 0.000 1.169 126 H CA -0.660 55.289 56.048 -0.165 0.000 1.198 126 H CB 2.571 32.169 29.762 -0.274 0.000 1.700 126 H HN 0.413 nan 8.280 nan 0.000 0.542 127 V N 1.608 121.682 119.914 0.267 0.000 3.012 127 V HA 0.317 4.439 4.120 0.003 0.000 0.307 127 V C -1.659 174.624 176.094 0.315 0.000 1.166 127 V CA -0.429 62.043 62.300 0.287 0.000 0.974 127 V CB 2.499 34.361 31.823 0.065 0.000 1.040 127 V HN 1.007 nan 8.190 nan 0.000 0.428 128 Q N 3.534 123.450 119.800 0.192 0.000 2.522 128 Q HA 0.770 5.112 4.340 0.003 0.000 0.285 128 Q C -2.191 173.671 176.000 -0.230 0.000 0.982 128 Q CA -0.917 54.863 55.803 -0.038 0.000 0.805 128 Q CB 2.351 31.030 28.738 -0.099 0.000 1.457 128 Q HN 0.489 nan 8.270 nan 0.000 0.394 129 V N 1.790 121.487 119.914 -0.361 0.000 2.532 129 V HA 0.411 4.533 4.120 0.003 0.000 0.295 129 V C 0.268 176.075 176.094 -0.479 0.000 1.041 129 V CA -0.384 61.590 62.300 -0.543 0.000 0.926 129 V CB 1.545 32.953 31.823 -0.692 0.000 0.992 129 V HN 0.923 nan 8.190 nan 0.000 0.457 130 S N 3.331 118.635 115.700 -0.660 0.000 2.563 130 S HA 0.038 4.510 4.470 0.003 0.000 0.284 130 S C 0.972 175.446 174.600 -0.210 0.000 1.331 130 S CA -0.261 57.663 58.200 -0.461 0.000 1.047 130 S CB 0.251 63.167 63.200 -0.475 0.000 0.859 130 S HN 0.694 nan 8.310 nan 0.000 0.514 131 N N 2.175 120.823 118.700 -0.086 0.000 2.205 131 N HA -0.126 4.616 4.740 0.003 0.000 0.186 131 N C 1.091 176.584 175.510 -0.028 0.000 1.015 131 N CA 1.602 54.626 53.050 -0.044 0.000 0.862 131 N CB -0.602 37.881 38.487 -0.007 0.000 0.986 131 N HN 0.942 nan 8.380 nan 0.000 0.429 132 D N -1.028 119.356 120.400 -0.027 0.000 2.363 132 D HA 0.080 4.722 4.640 0.003 0.000 0.226 132 D C 1.222 177.534 176.300 0.020 0.000 1.020 132 D CA 0.702 54.702 54.000 -0.000 0.000 0.892 132 D CB -0.497 40.304 40.800 0.003 0.000 0.900 132 D HN 0.222 nan 8.370 nan 0.000 0.531 133 G N 0.550 109.343 108.800 -0.012 0.000 2.184 133 G HA2 -0.402 3.559 3.960 0.003 0.000 0.264 133 G HA3 -0.402 3.559 3.960 0.003 0.000 0.264 133 G C 1.088 176.072 174.900 0.140 0.000 0.975 133 G CA 0.620 45.774 45.100 0.090 0.000 0.642 133 G HN 0.483 nan 8.290 nan 0.000 0.536 134 K N -0.713 119.698 120.400 0.019 0.000 2.262 134 K HA 0.138 4.460 4.320 0.003 0.000 0.200 134 K C 0.853 177.449 176.600 -0.008 0.000 1.049 134 K CA 0.661 56.966 56.287 0.031 0.000 0.979 134 K CB 0.139 32.648 32.500 0.015 0.000 0.773 134 K HN 0.188 nan 8.250 nan 0.000 0.474 135 K N 0.695 121.016 120.400 -0.132 0.000 2.443 135 K HA 0.440 4.762 4.320 0.003 0.000 0.251 135 K C -0.687 175.697 176.600 -0.359 0.000 0.972 135 K CA -0.594 55.593 56.287 -0.168 0.000 0.833 135 K CB 2.261 34.676 32.500 -0.142 0.000 1.317 135 K HN -0.099 nan 8.250 nan 0.000 0.441 136 I N 1.985 122.440 120.570 -0.192 0.000 2.404 136 I HA 0.341 4.513 4.170 0.003 0.000 0.293 136 I C -0.697 175.422 176.117 0.005 0.000 0.992 136 I CA -0.887 60.278 61.300 -0.225 0.000 1.149 136 I CB 0.939 38.872 38.000 -0.112 0.000 1.315 136 I HN 0.378 nan 8.210 nan 0.000 0.446 137 Y N 3.733 124.084 120.300 0.087 0.000 2.341 137 Y HA 0.469 5.020 4.550 0.003 0.000 0.337 137 Y C 0.644 176.757 175.900 0.355 0.000 1.014 137 Y CA -0.965 57.275 58.100 0.233 0.000 1.111 137 Y CB 2.021 40.572 38.460 0.152 0.000 1.194 137 Y HN 0.497 nan 8.280 nan 0.000 0.462 138 T N 1.270 116.129 114.554 0.508 0.000 2.924 138 T HA 0.680 5.032 4.350 0.003 0.000 0.291 138 T C -0.769 173.997 174.700 0.110 0.000 1.045 138 T CA -0.998 61.267 62.100 0.274 0.000 1.015 138 T CB 2.166 71.109 68.868 0.126 0.000 1.103 138 T HN 0.708 nan 8.240 nan 0.000 0.496 139 M N 2.158 121.589 119.600 -0.281 0.000 2.326 139 M HA 0.624 5.106 4.480 0.003 0.000 0.306 139 M C -1.106 175.077 176.300 -0.195 0.000 1.054 139 M CA -0.137 54.934 55.300 -0.382 0.000 0.922 139 M CB 1.993 33.990 32.600 -1.005 0.000 1.632 139 M HN 1.041 nan 8.290 nan 0.000 0.436 140 T N 1.530 116.019 114.554 -0.109 0.000 2.711 140 T HA 0.596 4.948 4.350 0.003 0.000 0.302 140 T C -1.567 173.056 174.700 -0.128 0.000 1.373 140 T CA -0.346 61.679 62.100 -0.125 0.000 1.000 140 T CB 2.137 70.889 68.868 -0.193 0.000 1.483 140 T HN 0.699 nan 8.240 nan 0.000 0.499 141 T N 2.094 116.558 114.554 -0.150 0.000 2.824 141 T HA 0.707 5.059 4.350 0.003 0.000 0.282 141 T C -1.581 172.948 174.700 -0.285 0.000 0.993 141 T CA -0.239 61.787 62.100 -0.123 0.000 0.967 141 T CB 0.593 69.492 68.868 0.050 0.000 0.960 141 T HN 0.437 nan 8.240 nan 0.000 0.441 142 Y N 1.349 121.609 120.300 -0.066 0.000 2.549 142 Y HA 0.559 5.110 4.550 0.002 0.000 0.339 142 Y C 0.806 176.560 175.900 -0.244 0.000 1.053 142 Y CA -1.031 57.034 58.100 -0.058 0.000 1.105 142 Y CB 1.568 40.009 38.460 -0.032 0.000 1.258 142 Y HN 0.573 nan 8.280 nan 0.000 0.478 143 H N 0.173 119.329 119.070 0.145 0.000 2.821 143 H HA 0.206 4.763 4.556 0.003 0.000 0.373 143 H C -0.030 175.330 175.328 0.053 0.000 1.165 143 H CA -0.623 55.460 56.048 0.059 0.000 1.154 143 H CB 2.207 31.964 29.762 -0.010 0.000 1.765 143 H HN 0.802 nan 8.280 nan 0.000 0.549 144 E N 0.773 121.059 120.200 0.144 0.000 2.130 144 E HA -0.141 4.211 4.350 0.003 0.000 0.196 144 E C 0.546 177.185 176.600 0.064 0.000 0.998 144 E CA 1.047 57.490 56.400 0.071 0.000 0.806 144 E CB 0.339 30.065 29.700 0.042 0.000 0.738 144 E HN 0.210 nan 8.360 nan 0.000 0.459 145 R N -0.366 120.176 120.500 0.071 0.000 2.690 145 R HA 0.274 4.616 4.340 0.003 0.000 0.419 145 R C 0.685 177.003 176.300 0.030 0.000 1.090 145 R CA -0.101 56.023 56.100 0.039 0.000 1.064 145 R CB 0.152 30.460 30.300 0.013 0.000 1.391 145 R HN 0.206 nan 8.270 nan 0.000 0.586 146 I N -0.748 119.867 120.570 0.076 0.000 4.701 146 I HA -0.470 3.702 4.170 0.003 0.000 0.046 146 I C 1.378 177.430 176.117 -0.109 0.000 0.626 146 I CA 2.507 63.836 61.300 0.048 0.000 0.723 146 I CB -1.465 36.555 38.000 0.034 0.000 0.675 146 I HN 0.254 nan 8.210 nan 0.000 0.157 147 T N 0.241 114.716 114.554 -0.132 0.000 3.069 147 T HA 0.362 4.714 4.350 0.003 0.000 0.252 147 T C 0.379 174.948 174.700 -0.218 0.000 1.053 147 T CA 0.258 62.231 62.100 -0.212 0.000 0.964 147 T CB -0.013 68.777 68.868 -0.131 0.000 1.005 147 T HN 0.748 nan 8.240 nan 0.000 0.532 148 R N -0.769 119.635 120.500 -0.161 0.000 2.766 148 R HA 0.666 5.007 4.340 0.003 0.000 0.270 148 R C -0.093 176.190 176.300 -0.028 0.000 1.035 148 R CA -0.587 55.447 56.100 -0.111 0.000 0.911 148 R CB 0.453 30.715 30.300 -0.063 0.000 1.243 148 R HN 0.380 nan 8.270 nan 0.000 0.460 149 G N 0.909 109.716 108.800 0.012 0.000 2.710 149 G HA2 -0.187 3.775 3.960 0.003 0.000 0.668 149 G HA3 -0.187 3.775 3.960 0.003 0.000 0.668 149 G C -1.210 173.774 174.900 0.140 0.000 1.320 149 G CA -0.218 44.920 45.100 0.062 0.000 0.860 149 G HN 0.774 nan 8.290 nan 0.000 0.538 150 K N 0.099 120.558 120.400 0.097 0.000 2.401 150 K HA 0.302 4.624 4.320 0.003 0.000 0.278 150 K C 0.934 177.569 176.600 0.059 0.000 1.018 150 K CA -0.250 56.084 56.287 0.079 0.000 0.981 150 K CB 0.367 32.883 32.500 0.028 0.000 0.933 150 K HN 0.664 nan 8.250 nan 0.000 0.477 151 R N 1.851 122.339 120.500 -0.020 0.000 2.390 151 R HA 0.118 4.459 4.340 0.003 0.000 0.291 151 R C -1.117 175.082 176.300 -0.169 0.000 1.070 151 R CA -0.080 55.825 56.100 -0.324 0.000 1.014 151 R CB 0.819 30.969 30.300 -0.250 0.000 1.007 151 R HN 0.493 nan 8.270 nan 0.000 0.466 152 S N 3.385 118.989 115.700 -0.160 0.000 2.756 152 S HA 0.207 4.679 4.470 0.003 0.000 0.303 152 S C -1.586 173.019 174.600 0.010 0.000 1.135 152 S CA -0.910 57.271 58.200 -0.031 0.000 1.066 152 S CB 1.412 64.631 63.200 0.032 0.000 1.008 152 S HN 0.568 nan 8.310 nan 0.000 0.482 153 D N 2.588 122.978 120.400 -0.018 0.000 2.210 153 D HA 0.544 5.186 4.640 0.003 0.000 0.249 153 D C -0.034 176.289 176.300 0.038 0.000 1.078 153 D CA -0.142 53.855 54.000 -0.004 0.000 0.875 153 D CB 1.574 42.350 40.800 -0.039 0.000 1.175 153 D HN 0.381 nan 8.370 nan 0.000 0.440 154 V N -0.739 119.220 119.914 0.076 0.000 3.049 154 V HA 0.658 4.780 4.120 0.003 0.000 0.309 154 V C -0.696 175.471 176.094 0.122 0.000 1.148 154 V CA -0.912 61.467 62.300 0.131 0.000 0.990 154 V CB 1.867 33.831 31.823 0.236 0.000 1.039 154 V HN 0.189 nan 8.190 nan 0.000 0.430 155 V N 2.450 122.461 119.914 0.162 0.000 2.472 155 V HA 0.549 4.671 4.120 0.003 0.000 0.290 155 V C 0.047 176.311 176.094 0.284 0.000 1.037 155 V CA -0.247 62.181 62.300 0.213 0.000 0.908 155 V CB 1.438 33.393 31.823 0.220 0.000 0.985 155 V HN 1.047 nan 8.190 nan 0.000 0.454 156 E N 2.771 123.207 120.200 0.394 0.000 2.195 156 E HA 0.593 4.945 4.350 0.003 0.000 0.271 156 E C -1.454 175.459 176.600 0.521 0.000 0.923 156 E CA -0.731 55.974 56.400 0.508 0.000 0.790 156 E CB 2.619 32.800 29.700 0.802 0.000 1.155 156 E HN 0.409 nan 8.360 nan 0.000 0.402 157 V N 2.708 122.804 119.914 0.303 0.000 2.370 157 V HA 0.328 4.450 4.120 0.003 0.000 0.283 157 V C -1.028 175.132 176.094 0.110 0.000 1.023 157 V CA -0.728 61.754 62.300 0.303 0.000 0.857 157 V CB 0.284 32.201 31.823 0.156 0.000 0.985 157 V HN 0.592 nan 8.190 nan 0.000 0.443 158 W N 1.760 123.102 121.300 0.070 0.000 2.689 158 W HA 0.491 5.151 4.660 0.000 0.000 0.340 158 W C -0.070 176.455 176.519 0.009 0.000 1.060 158 W CA -0.959 56.412 57.345 0.044 0.000 1.218 158 W CB 1.104 30.628 29.460 0.107 0.000 1.410 158 W HN 0.559 nan 8.180 nan 0.000 0.528 159 D N 1.016 121.534 120.400 0.197 0.000 2.390 159 D HA 0.334 4.976 4.640 0.003 0.000 0.249 159 D C 1.057 177.467 176.300 0.183 0.000 1.144 159 D CA 0.428 54.510 54.000 0.136 0.000 0.880 159 D CB 1.538 42.389 40.800 0.086 0.000 1.182 159 D HN 0.429 nan 8.370 nan 0.000 0.451 160 A N 3.563 126.466 122.820 0.138 0.000 1.968 160 A HA -0.117 4.205 4.320 0.003 0.000 0.217 160 A C 1.610 179.308 177.584 0.191 0.000 1.169 160 A CA 1.104 53.248 52.037 0.179 0.000 0.638 160 A CB -0.087 19.040 19.000 0.212 0.000 0.812 160 A HN 0.642 nan 8.150 nan 0.000 0.446 161 D N -0.753 119.729 120.400 0.138 0.000 2.277 161 D HA 0.014 4.656 4.640 0.003 0.000 0.209 161 D C 1.595 177.957 176.300 0.104 0.000 0.970 161 D CA 0.740 54.803 54.000 0.105 0.000 0.874 161 D CB -0.010 40.832 40.800 0.070 0.000 0.982 161 D HN 0.155 nan 8.370 nan 0.000 0.504 162 K N 0.406 120.874 120.400 0.114 0.000 2.379 162 K HA 0.189 4.511 4.320 0.003 0.000 0.194 162 K C 0.644 177.347 176.600 0.172 0.000 1.031 162 K CA -0.144 56.213 56.287 0.117 0.000 1.037 162 K CB 0.603 33.156 32.500 0.088 0.000 0.824 162 K HN 0.158 nan 8.250 nan 0.000 0.516 163 L N 2.406 123.764 121.223 0.225 0.000 3.660 163 L HA -0.219 4.123 4.340 0.003 0.000 0.440 163 L C -0.245 176.943 176.870 0.531 0.000 1.262 163 L CA 0.755 55.798 54.840 0.338 0.000 0.837 163 L CB -2.341 39.846 42.059 0.214 0.000 1.689 163 L HN 0.210 nan 8.230 nan 0.000 0.890 164 T N -3.157 111.655 114.554 0.430 0.000 2.885 164 T HA 0.595 4.947 4.350 0.003 0.000 0.285 164 T C -0.453 174.139 174.700 -0.181 0.000 1.019 164 T CA -0.783 61.441 62.100 0.206 0.000 1.010 164 T CB 2.347 71.258 68.868 0.072 0.000 1.022 164 T HN 0.147 nan 8.240 nan 0.000 0.466 165 F N 1.625 121.004 119.950 -0.952 0.000 2.484 165 F HA 0.353 4.882 4.527 0.004 0.000 0.360 165 F C 1.005 176.471 175.800 -0.558 0.000 1.101 165 F CA -0.290 56.909 58.000 -1.335 0.000 1.251 165 F CB 0.723 39.015 39.000 -1.180 0.000 1.132 165 F HN 0.838 nan 8.300 nan 0.000 0.570 166 E N 2.974 122.366 120.200 -1.347 0.000 2.354 166 E HA 0.125 4.477 4.350 0.003 0.000 0.203 166 E C -0.440 175.487 176.600 -1.123 0.000 0.841 166 E CA -0.149 55.691 56.400 -0.933 0.000 1.046 166 E CB 0.635 30.073 29.700 -0.435 0.000 1.040 166 E HN 0.476 nan 8.360 nan 0.000 0.504 167 K N 1.099 120.769 120.400 -1.216 0.000 2.542 167 K HA 0.212 4.534 4.320 0.003 0.000 0.259 167 K C -1.844 174.651 176.600 -0.174 0.000 0.932 167 K CA -0.436 55.529 56.287 -0.537 0.000 0.820 167 K CB 2.436 34.799 32.500 -0.229 0.000 1.345 167 K HN -0.103 nan 8.250 nan 0.000 0.432 168 E N 4.491 124.797 120.200 0.178 0.000 2.179 168 E HA 0.382 4.734 4.350 0.003 0.000 0.275 168 E C -1.114 175.573 176.600 0.145 0.000 0.945 168 E CA -0.708 55.855 56.400 0.272 0.000 0.792 168 E CB 1.042 30.925 29.700 0.304 0.000 1.125 168 E HN 0.471 nan 8.360 nan 0.000 0.397 169 I N 3.241 123.897 120.570 0.144 0.000 2.389 169 I HA 0.191 4.363 4.170 0.003 0.000 0.288 169 I C -0.332 175.851 176.117 0.111 0.000 0.999 169 I CA -0.695 60.671 61.300 0.110 0.000 1.129 169 I CB 1.975 40.035 38.000 0.101 0.000 1.288 169 I HN 0.402 nan 8.210 nan 0.000 0.444 170 S N 7.040 122.788 115.700 0.081 0.000 2.548 170 S HA 0.522 4.994 4.470 0.003 0.000 0.277 170 S C -0.125 174.479 174.600 0.007 0.000 1.315 170 S CA -0.447 57.779 58.200 0.043 0.000 1.050 170 S CB 0.568 63.780 63.200 0.021 0.000 0.918 170 S HN 0.331 nan 8.310 nan 0.000 0.497 171 L N 3.821 125.008 121.223 -0.059 0.000 2.319 171 L HA 0.569 4.911 4.340 0.003 0.000 0.267 171 L C -2.136 174.559 176.870 -0.291 0.000 1.011 171 L CA -2.650 52.050 54.840 -0.234 0.000 0.818 171 L CB 1.140 43.128 42.059 -0.118 0.000 1.316 171 L HN 0.370 nan 8.230 nan 0.000 0.432 172 P HA 0.111 nan 4.420 nan 0.000 0.269 172 P C -2.519 174.684 177.300 -0.162 0.000 1.215 172 P CA -1.372 61.559 63.100 -0.282 0.000 0.780 172 P CB -0.150 31.357 31.700 -0.322 0.000 0.898 173 P HA 0.095 nan 4.420 nan 0.000 0.225 173 P C 0.082 177.369 177.300 -0.022 0.000 1.768 173 P CA 0.228 63.296 63.100 -0.054 0.000 0.943 173 P CB -0.584 31.091 31.700 -0.042 0.000 1.936 174 K N -0.018 120.369 120.400 -0.022 0.000 2.625 174 K HA 0.165 4.487 4.320 0.003 0.000 0.190 174 K C 0.276 176.893 176.600 0.030 0.000 1.174 174 K CA -0.720 55.578 56.287 0.018 0.000 1.103 174 K CB 0.087 32.602 32.500 0.025 0.000 0.900 174 K HN -0.040 nan 8.250 nan 0.000 0.540 175 R N 0.656 121.158 120.500 0.002 0.000 2.679 175 R HA 0.166 4.507 4.340 0.003 0.000 0.268 175 R C 0.091 176.396 176.300 0.009 0.000 1.044 175 R CA -0.513 55.580 56.100 -0.012 0.000 1.105 175 R CB 0.344 30.610 30.300 -0.057 0.000 0.989 175 R HN 0.021 nan 8.270 nan 0.000 0.447 176 V N 3.041 122.946 119.914 -0.014 0.000 2.557 176 V HA -0.010 4.112 4.120 0.003 0.000 0.301 176 V C -0.360 175.760 176.094 0.044 0.000 1.026 176 V CA 0.575 62.913 62.300 0.064 0.000 1.137 176 V CB 0.294 32.147 31.823 0.050 0.000 0.917 176 V HN 0.842 nan 8.190 nan 0.000 0.484 177 Q N 5.383 125.279 119.800 0.160 0.000 2.347 177 Q HA 0.716 5.058 4.340 0.003 0.000 0.262 177 Q C 0.069 176.212 176.000 0.238 0.000 0.980 177 Q CA 0.090 56.010 55.803 0.195 0.000 0.867 177 Q CB 1.800 30.696 28.738 0.264 0.000 1.242 177 Q HN 1.082 nan 8.270 nan 0.000 0.453 178 G N 1.058 110.018 108.800 0.268 0.000 2.328 178 G HA2 0.331 4.293 3.960 0.003 0.000 0.295 178 G HA3 0.331 4.293 3.960 0.003 0.000 0.295 178 G C -1.538 173.513 174.900 0.251 0.000 1.413 178 G CA -1.073 44.198 45.100 0.285 0.000 0.817 178 G HN 0.518 nan 8.290 nan 0.000 0.546 179 L N -0.933 120.387 121.223 0.162 0.000 2.473 179 L HA 0.483 4.825 4.340 0.003 0.000 0.268 179 L C 0.323 177.176 176.870 -0.029 0.000 1.215 179 L CA -0.416 54.396 54.840 -0.046 0.000 0.823 179 L CB 0.291 42.227 42.059 -0.206 0.000 1.099 179 L HN 0.423 nan 8.230 nan 0.000 0.483 180 N N 2.070 120.627 118.700 -0.239 0.000 3.254 180 N HA 0.075 4.817 4.740 0.003 0.000 0.308 180 N C -0.961 174.521 175.510 -0.046 0.000 1.281 180 N CA 0.131 53.056 53.050 -0.207 0.000 1.212 180 N CB -0.515 37.778 38.487 -0.323 0.000 1.478 180 N HN 0.581 nan 8.380 nan 0.000 0.548 181 Y N 0.491 120.891 120.300 0.166 0.000 2.497 181 Y HA -0.048 4.504 4.550 0.004 0.000 0.334 181 Y C 1.753 177.756 175.900 0.172 0.000 1.199 181 Y CA -0.309 57.908 58.100 0.195 0.000 1.425 181 Y CB 0.779 39.387 38.460 0.247 0.000 1.291 181 Y HN 0.200 nan 8.280 nan 0.000 0.562 182 D N 2.369 122.953 120.400 0.307 0.000 2.149 182 D HA -0.145 4.497 4.640 0.003 0.000 0.198 182 D C 2.087 178.496 176.300 0.181 0.000 0.990 182 D CA 1.619 55.745 54.000 0.211 0.000 0.839 182 D CB -0.396 40.502 40.800 0.164 0.000 0.948 182 D HN 0.884 nan 8.370 nan 0.000 0.460 183 G N -0.150 108.750 108.800 0.168 0.000 2.776 183 G HA2 -0.046 3.916 3.960 0.003 0.000 0.209 183 G HA3 -0.046 3.916 3.960 0.003 0.000 0.209 183 G C 1.408 176.290 174.900 -0.030 0.000 1.145 183 G CA -0.061 45.073 45.100 0.057 0.000 0.791 183 G HN 0.261 nan 8.290 nan 0.000 0.530 184 L N -1.308 119.947 121.223 0.053 0.000 2.446 184 L HA 0.387 4.729 4.340 0.003 0.000 0.219 184 L C 0.085 176.997 176.870 0.070 0.000 1.116 184 L CA 0.110 54.924 54.840 -0.043 0.000 0.844 184 L CB 0.319 42.403 42.059 0.041 0.000 0.970 184 L HN 0.171 nan 8.230 nan 0.000 0.457 185 F N 1.107 121.031 119.950 -0.042 0.000 3.164 185 F HA 0.456 4.985 4.527 0.003 0.000 0.375 185 F C -0.392 175.405 175.800 -0.006 0.000 1.257 185 F CA -0.799 57.182 58.000 -0.032 0.000 1.171 185 F CB 0.399 39.424 39.000 0.041 0.000 1.588 185 F HN -0.237 nan 8.300 nan 0.000 0.604 186 R N 2.830 123.175 120.500 -0.258 0.000 3.045 186 R HA 0.619 4.961 4.340 0.003 0.000 0.245 186 R C -1.098 175.031 176.300 -0.286 0.000 1.333 186 R CA -0.839 55.117 56.100 -0.240 0.000 1.036 186 R CB 1.969 32.179 30.300 -0.150 0.000 1.340 186 R HN 0.701 nan 8.270 nan 0.000 0.488 187 Q N -0.752 118.946 119.800 -0.169 0.000 2.462 187 Q HA 0.403 4.745 4.340 0.003 0.000 0.285 187 Q C -0.913 175.068 176.000 -0.031 0.000 1.035 187 Q CA -0.902 54.837 55.803 -0.107 0.000 0.799 187 Q CB 1.675 30.380 28.738 -0.056 0.000 1.452 187 Q HN 0.617 nan 8.270 nan 0.000 0.404 188 T N -1.013 113.564 114.554 0.038 0.000 2.856 188 T HA 0.083 4.435 4.350 0.003 0.000 0.306 188 T C 1.007 175.749 174.700 0.070 0.000 1.062 188 T CA 0.425 62.584 62.100 0.098 0.000 1.083 188 T CB 0.692 69.679 68.868 0.198 0.000 0.984 188 T HN 0.622 nan 8.240 nan 0.000 0.542 189 T N 1.477 116.076 114.554 0.074 0.000 2.759 189 T HA -0.144 4.207 4.350 0.003 0.000 0.269 189 T C 1.588 176.319 174.700 0.051 0.000 1.042 189 T CA 1.797 63.932 62.100 0.057 0.000 1.140 189 T CB -0.593 68.313 68.868 0.063 0.000 0.864 189 T HN 0.944 nan 8.240 nan 0.000 0.455 190 D N 0.586 121.025 120.400 0.063 0.000 2.363 190 D HA 0.125 4.767 4.640 0.003 0.000 0.226 190 D C 1.561 177.873 176.300 0.020 0.000 1.020 190 D CA 0.843 54.870 54.000 0.046 0.000 0.892 190 D CB -0.881 39.955 40.800 0.059 0.000 0.900 190 D HN 0.475 nan 8.370 nan 0.000 0.531 191 G N 0.657 109.471 108.800 0.024 0.000 2.189 191 G HA2 -0.399 3.562 3.960 0.003 0.000 0.267 191 G HA3 -0.399 3.562 3.960 0.003 0.000 0.267 191 G C 1.078 175.942 174.900 -0.061 0.000 0.975 191 G CA 0.612 45.717 45.100 0.009 0.000 0.644 191 G HN 0.484 nan 8.290 nan 0.000 0.537 192 K N -1.168 119.146 120.400 -0.144 0.000 2.361 192 K HA 0.312 4.634 4.320 0.003 0.000 0.196 192 K C 0.044 176.134 176.600 -0.850 0.000 1.039 192 K CA 0.495 56.504 56.287 -0.464 0.000 1.001 192 K CB 0.265 32.452 32.500 -0.523 0.000 0.795 192 K HN 0.403 nan 8.250 nan 0.000 0.495 193 F N 0.392 120.310 119.950 -0.053 0.000 2.556 193 F HA 0.402 4.931 4.527 0.003 0.000 0.314 193 F C -0.073 175.638 175.800 -0.148 0.000 1.106 193 F CA -1.084 56.859 58.000 -0.095 0.000 0.911 193 F CB 1.374 40.335 39.000 -0.064 0.000 1.190 193 F HN -0.283 nan 8.300 nan 0.000 0.448 194 I N 3.441 123.979 120.570 -0.054 0.000 2.396 194 I HA 0.437 4.609 4.170 0.003 0.000 0.292 194 I C -0.817 175.222 176.117 -0.129 0.000 0.999 194 I CA -0.755 60.439 61.300 -0.176 0.000 1.310 194 I CB 1.355 39.189 38.000 -0.276 0.000 1.404 194 I HN 0.225 nan 8.210 nan 0.000 0.496 195 V N 7.321 127.106 119.914 -0.216 0.000 2.443 195 V HA 0.448 4.569 4.120 0.003 0.000 0.293 195 V C -0.416 175.545 176.094 -0.222 0.000 1.021 195 V CA -0.595 61.523 62.300 -0.303 0.000 0.848 195 V CB 1.433 32.905 31.823 -0.585 0.000 0.998 195 V HN 0.528 nan 8.190 nan 0.000 0.424 196 L N 2.334 123.490 121.223 -0.113 0.000 2.371 196 L HA 0.909 5.251 4.340 0.003 0.000 0.262 196 L C -0.614 176.208 176.870 -0.080 0.000 1.006 196 L CA -0.945 53.899 54.840 0.007 0.000 0.818 196 L CB 1.845 44.020 42.059 0.192 0.000 1.354 196 L HN 0.466 nan 8.230 nan 0.000 0.415 197 Q N 1.757 121.470 119.800 -0.145 0.000 2.256 197 Q HA 0.481 4.823 4.340 0.003 0.000 0.254 197 Q C -1.209 174.723 176.000 -0.114 0.000 0.916 197 Q CA 0.160 55.822 55.803 -0.235 0.000 0.932 197 Q CB 0.971 29.373 28.738 -0.559 0.000 1.207 197 Q HN 0.745 nan 8.270 nan 0.000 0.426 198 N N 1.714 120.405 118.700 -0.014 0.000 2.430 198 N HA 0.811 5.553 4.740 0.003 0.000 0.298 198 N C -1.570 174.045 175.510 0.175 0.000 1.130 198 N CA -0.398 52.696 53.050 0.074 0.000 0.894 198 N CB 1.970 40.516 38.487 0.098 0.000 1.209 198 N HN 0.628 nan 8.380 nan 0.000 0.503 199 A N -0.166 122.767 122.820 0.187 0.000 2.465 199 A HA 0.446 4.768 4.320 0.003 0.000 0.292 199 A C 0.134 177.800 177.584 0.137 0.000 1.041 199 A CA -0.557 51.613 52.037 0.222 0.000 0.718 199 A CB 0.622 19.817 19.000 0.326 0.000 1.266 199 A HN 0.618 nan 8.150 nan 0.000 0.403 200 S N 1.626 117.390 115.700 0.105 0.000 2.578 200 S HA 0.209 4.681 4.470 0.003 0.000 0.228 200 S C -0.545 174.090 174.600 0.057 0.000 1.022 200 S CA 0.537 58.780 58.200 0.073 0.000 0.967 200 S CB -0.360 62.875 63.200 0.059 0.000 0.914 200 S HN 0.623 nan 8.310 nan 0.000 0.515 201 P HA 0.469 nan 4.420 nan 0.000 0.261 201 P C 0.378 177.720 177.300 0.071 0.000 1.268 201 P CA 0.023 63.160 63.100 0.062 0.000 0.833 201 P CB -0.060 31.659 31.700 0.032 0.000 1.231 202 A N 1.465 124.323 122.820 0.064 0.000 2.540 202 A HA 0.337 4.659 4.320 0.003 0.000 0.239 202 A C 0.737 178.390 177.584 0.115 0.000 1.061 202 A CA 0.391 52.471 52.037 0.072 0.000 0.758 202 A CB -0.294 18.740 19.000 0.056 0.000 0.991 202 A HN 0.396 nan 8.150 nan 0.000 0.502 203 T N 0.094 114.732 114.554 0.140 0.000 2.907 203 T HA 0.705 5.057 4.350 0.003 0.000 0.284 203 T C -0.041 174.749 174.700 0.150 0.000 1.004 203 T CA 0.129 62.354 62.100 0.209 0.000 1.063 203 T CB 1.069 70.142 68.868 0.341 0.000 0.992 203 T HN 1.829 nan 8.240 nan 0.000 0.483 204 S N 1.842 117.626 115.700 0.138 0.000 2.615 204 S HA 0.673 5.145 4.470 0.003 0.000 0.269 204 S C -1.220 173.429 174.600 0.081 0.000 1.161 204 S CA -1.149 57.115 58.200 0.107 0.000 0.817 204 S CB 0.861 64.124 63.200 0.105 0.000 1.131 204 S HN 0.801 nan 8.310 nan 0.000 0.467 205 I N 1.360 121.972 120.570 0.070 0.000 2.377 205 I HA 0.594 4.766 4.170 0.003 0.000 0.293 205 I C 0.697 176.825 176.117 0.019 0.000 0.987 205 I CA -0.592 60.720 61.300 0.020 0.000 1.185 205 I CB 1.737 39.756 38.000 0.031 0.000 1.341 205 I HN 0.926 nan 8.210 nan 0.000 0.455 206 G N 6.995 115.802 108.800 0.011 0.000 2.371 206 G HA2 0.669 4.631 3.960 0.003 0.000 0.326 206 G HA3 0.669 4.631 3.960 0.003 0.000 0.326 206 G C -0.699 174.069 174.900 -0.219 0.000 1.127 206 G CA -0.372 44.703 45.100 -0.042 0.000 0.885 206 G HN 0.343 nan 8.290 nan 0.000 0.477 207 I N 1.973 122.261 120.570 -0.471 0.000 2.418 207 I HA 0.306 4.477 4.170 0.003 0.000 0.287 207 I C -0.398 175.535 176.117 -0.306 0.000 1.008 207 I CA -0.935 60.186 61.300 -0.299 0.000 1.104 207 I CB 1.417 39.268 38.000 -0.249 0.000 1.264 207 I HN 0.043 nan 8.210 nan 0.000 0.438 208 V N 5.074 124.945 119.914 -0.071 0.000 2.417 208 V HA 0.258 4.379 4.120 0.003 0.000 0.291 208 V C -0.020 176.138 176.094 0.106 0.000 1.024 208 V CA -0.621 61.687 62.300 0.013 0.000 0.861 208 V CB 2.050 33.893 31.823 0.032 0.000 0.985 208 V HN 0.644 nan 8.190 nan 0.000 0.436 209 D N 4.189 124.660 120.400 0.118 0.000 2.339 209 D HA 0.174 4.815 4.640 0.003 0.000 0.241 209 D C 0.910 177.141 176.300 -0.116 0.000 1.183 209 D CA -0.046 53.972 54.000 0.031 0.000 0.859 209 D CB 1.946 42.839 40.800 0.154 0.000 1.067 209 D HN 0.238 nan 8.370 nan 0.000 0.484 210 V N 4.686 124.450 119.914 -0.249 0.000 2.295 210 V HA -0.235 3.886 4.120 0.003 0.000 0.246 210 V C 2.512 178.527 176.094 -0.131 0.000 1.049 210 V CA 2.113 64.291 62.300 -0.204 0.000 1.024 210 V CB -0.838 30.849 31.823 -0.226 0.000 0.648 210 V HN 0.704 nan 8.190 nan 0.000 0.447 211 A N -0.058 122.670 122.820 -0.154 0.000 1.883 211 A HA -0.248 4.074 4.320 0.003 0.000 0.217 211 A C 2.277 179.826 177.584 -0.058 0.000 1.186 211 A CA 2.092 54.072 52.037 -0.095 0.000 0.624 211 A CB -0.438 18.499 19.000 -0.104 0.000 0.822 211 A HN 0.562 nan 8.150 nan 0.000 0.444 212 K N -1.703 118.668 120.400 -0.048 0.000 2.296 212 K HA 0.159 4.481 4.320 0.003 0.000 0.200 212 K C 1.030 177.628 176.600 -0.004 0.000 1.048 212 K CA 0.494 56.774 56.287 -0.013 0.000 0.966 212 K CB -0.163 32.345 32.500 0.013 0.000 0.754 212 K HN 0.718 nan 8.250 nan 0.000 0.466 213 G N 2.643 111.434 108.800 -0.015 0.000 2.246 213 G HA2 -0.196 3.766 3.960 0.003 0.000 0.273 213 G HA3 -0.196 3.766 3.960 0.003 0.000 0.273 213 G C -0.870 174.053 174.900 0.038 0.000 1.055 213 G CA 0.279 45.380 45.100 0.002 0.000 0.851 213 G HN 0.262 nan 8.290 nan 0.000 0.500 214 D N -1.443 118.990 120.400 0.054 0.000 2.732 214 D HA 0.379 5.021 4.640 0.003 0.000 0.229 214 D C -0.510 175.874 176.300 0.139 0.000 1.152 214 D CA -0.649 53.409 54.000 0.097 0.000 0.854 214 D CB 1.146 41.996 40.800 0.084 0.000 1.590 214 D HN 0.111 nan 8.370 nan 0.000 0.468 215 Y N 1.646 121.970 120.300 0.040 0.000 2.480 215 Y HA 0.207 4.758 4.550 0.003 0.000 0.341 215 Y C 1.200 177.127 175.900 0.044 0.000 1.031 215 Y CA 0.254 58.380 58.100 0.043 0.000 1.295 215 Y CB 0.563 39.044 38.460 0.035 0.000 1.162 215 Y HN 0.190 nan 8.280 nan 0.000 0.523 216 V N 1.205 121.032 119.914 -0.145 0.000 3.604 216 V HA 0.403 4.524 4.120 0.003 0.000 0.277 216 V C -0.393 175.620 176.094 -0.135 0.000 1.399 216 V CA 0.413 62.674 62.300 -0.065 0.000 1.034 216 V CB 0.487 32.310 31.823 -0.000 0.000 0.824 216 V HN 0.623 nan 8.190 nan 0.000 0.439 217 E N 0.021 120.030 120.200 -0.319 0.000 2.363 217 E HA 0.431 4.783 4.350 0.003 0.000 0.281 217 E C -2.146 174.296 176.600 -0.264 0.000 0.953 217 E CA -0.321 55.953 56.400 -0.210 0.000 0.778 217 E CB 1.972 31.565 29.700 -0.178 0.000 1.220 217 E HN 0.217 nan 8.360 nan 0.000 0.431 218 D N 3.644 124.013 120.400 -0.051 0.000 2.469 218 D HA 0.272 4.914 4.640 0.003 0.000 0.251 218 D C -0.900 175.425 176.300 0.041 0.000 1.173 218 D CA -0.440 53.592 54.000 0.052 0.000 0.882 218 D CB 1.623 42.538 40.800 0.192 0.000 1.129 218 D HN 0.269 nan 8.370 nan 0.000 0.549 219 V N 4.540 124.479 119.914 0.041 0.000 2.223 219 V HA 0.042 4.164 4.120 0.003 0.000 0.249 219 V C 1.927 178.056 176.094 0.059 0.000 1.233 219 V CA 0.019 62.348 62.300 0.049 0.000 1.131 219 V CB -0.081 31.793 31.823 0.086 0.000 1.298 219 V HN 0.640 nan 8.190 nan 0.000 0.498 220 T N 0.354 114.938 114.554 0.049 0.000 3.035 220 T HA -0.080 4.272 4.350 0.003 0.000 0.268 220 T C 1.885 176.609 174.700 0.041 0.000 1.109 220 T CA 0.961 63.092 62.100 0.051 0.000 1.119 220 T CB 0.025 68.919 68.868 0.044 0.000 0.900 220 T HN 0.617 nan 8.240 nan 0.000 0.503 221 A N 1.541 124.378 122.820 0.029 0.000 2.070 221 A HA 0.381 4.703 4.320 0.003 0.000 0.220 221 A C 2.475 180.076 177.584 0.029 0.000 1.159 221 A CA 1.260 53.307 52.037 0.018 0.000 0.656 221 A CB -0.990 18.009 19.000 -0.002 0.000 0.800 221 A HN 0.744 nan 8.150 nan 0.000 0.453 222 A N -0.602 122.249 122.820 0.051 0.000 2.302 222 A HA 0.590 4.912 4.320 0.003 0.000 0.219 222 A C 1.164 178.799 177.584 0.084 0.000 1.243 222 A CA 0.487 52.567 52.037 0.072 0.000 0.856 222 A CB -0.997 18.064 19.000 0.101 0.000 0.893 222 A HN 0.989 nan 8.150 nan 0.000 0.491 223 A N -0.834 122.028 122.820 0.070 0.000 2.565 223 A HA 0.417 4.738 4.320 0.003 0.000 0.237 223 A C 1.670 179.293 177.584 0.065 0.000 1.053 223 A CA 0.714 52.795 52.037 0.072 0.000 0.755 223 A CB -0.594 18.437 19.000 0.051 0.000 0.980 223 A HN 1.979 nan 8.150 nan 0.000 0.506 224 G N 0.583 109.429 108.800 0.077 0.000 2.179 224 G HA2 -0.257 3.705 3.960 0.003 0.000 0.260 224 G HA3 -0.257 3.705 3.960 0.003 0.000 0.260 224 G C 0.348 175.297 174.900 0.081 0.000 0.977 224 G CA 0.383 45.516 45.100 0.055 0.000 0.641 224 G HN 1.207 nan 8.290 nan 0.000 0.533 225 c N -0.715 117.967 118.600 0.136 0.000 2.531 225 c HA 0.920 5.491 4.570 0.003 0.000 0.369 225 c C 0.129 174.426 174.090 0.346 0.000 1.258 225 c CA -0.853 55.582 56.329 0.176 0.000 1.876 225 c CB 1.610 44.195 42.510 0.126 0.000 2.256 225 c HN 0.511 nan 8.230 nan 0.000 0.510 226 W N 1.178 122.491 121.300 0.022 0.000 3.439 226 W HA 0.475 5.137 4.660 0.003 0.000 0.323 226 W C -0.564 175.972 176.519 0.029 0.000 1.174 226 W CA 0.194 57.552 57.345 0.021 0.000 1.224 226 W CB 1.667 31.128 29.460 0.001 0.000 1.348 226 W HN 1.219 nan 8.180 nan 0.000 0.498 227 S N 1.886 117.328 115.700 -0.431 0.000 3.425 227 S HA -0.163 4.309 4.470 0.003 0.000 0.815 227 S C -1.887 172.639 174.600 -0.123 0.000 1.102 227 S CA -0.331 57.655 58.200 -0.356 0.000 1.114 227 S CB -1.084 61.991 63.200 -0.210 0.000 0.716 227 S HN 0.875 nan 8.310 nan 0.000 0.321 228 V N 2.259 122.109 119.914 -0.107 0.000 2.444 228 V HA 0.670 4.792 4.120 0.003 0.000 0.294 228 V C -0.104 175.997 176.094 0.011 0.000 1.022 228 V CA -0.494 61.762 62.300 -0.072 0.000 0.850 228 V CB 1.276 32.950 31.823 -0.248 0.000 0.992 228 V HN 0.777 nan 8.190 nan 0.000 0.426 229 I N 7.446 128.072 120.570 0.093 0.000 2.405 229 I HA 0.404 4.576 4.170 0.003 0.000 0.280 229 I C -2.485 173.666 176.117 0.057 0.000 1.027 229 I CA -1.785 59.569 61.300 0.089 0.000 1.161 229 I CB 1.692 39.782 38.000 0.150 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.112 nan 4.420 nan 0.000 0.271 230 P C -0.943 176.318 177.300 -0.064 0.000 1.216 230 P CA -0.369 62.754 63.100 0.038 0.000 0.776 230 P CB 0.448 32.166 31.700 0.031 0.000 0.881 231 Q N 4.308 124.026 119.800 -0.138 0.000 2.337 231 Q HA 0.143 4.485 4.340 0.003 0.000 0.255 231 Q C -1.626 174.413 176.000 0.065 0.000 0.997 231 Q CA -1.517 54.144 55.803 -0.237 0.000 0.925 231 Q CB 0.585 29.105 28.738 -0.364 0.000 1.212 231 Q HN 0.356 nan 8.270 nan 0.000 0.436 232 P HA -0.121 nan 4.420 nan 0.000 0.234 232 P C 0.377 177.763 177.300 0.144 0.000 1.167 232 P CA 0.902 64.090 63.100 0.146 0.000 0.763 232 P CB 0.239 32.024 31.700 0.142 0.000 0.835 233 N N -0.986 117.837 118.700 0.204 0.000 2.280 233 N HA 0.026 4.768 4.740 0.003 0.000 0.192 233 N C 0.284 175.864 175.510 0.115 0.000 1.109 233 N CA 0.121 53.260 53.050 0.149 0.000 0.855 233 N CB 0.139 38.722 38.487 0.161 0.000 0.974 233 N HN 0.064 nan 8.380 nan 0.000 0.482 234 R N 0.047 120.608 120.500 0.102 0.000 2.725 234 R HA 0.345 4.687 4.340 0.003 0.000 0.277 234 R C -1.917 174.420 176.300 0.061 0.000 0.987 234 R CA -1.612 54.528 56.100 0.068 0.000 0.901 234 R CB 2.273 32.603 30.300 0.050 0.000 1.207 234 R HN -0.096 nan 8.270 nan 0.000 0.463 235 P HA -0.067 nan 4.420 nan 0.000 0.219 235 P C -0.058 177.300 177.300 0.096 0.000 1.150 235 P CA 1.160 64.302 63.100 0.071 0.000 0.814 235 P CB 0.456 32.197 31.700 0.068 0.000 0.787 236 R N -0.900 119.650 120.500 0.084 0.000 2.583 236 R HA 0.363 4.705 4.340 0.003 0.000 0.329 236 R C -0.526 175.809 176.300 0.058 0.000 1.166 236 R CA -0.046 56.119 56.100 0.109 0.000 1.264 236 R CB 0.809 31.169 30.300 0.100 0.000 1.324 236 R HN -0.041 nan 8.270 nan 0.000 0.684 237 S N 1.014 116.741 115.700 0.044 0.000 2.536 237 S HA 0.774 5.246 4.470 0.003 0.000 0.298 237 S C -0.879 173.726 174.600 0.009 0.000 1.083 237 S CA -0.668 57.488 58.200 -0.074 0.000 0.995 237 S CB 1.421 64.558 63.200 -0.106 0.000 1.058 237 S HN 0.327 nan 8.310 nan 0.000 0.488 238 F N -0.621 119.258 119.950 -0.118 0.000 2.686 238 F HA 0.796 5.326 4.527 0.004 0.000 0.311 238 F C -1.306 174.419 175.800 -0.125 0.000 1.128 238 F CA -1.352 56.568 58.000 -0.133 0.000 0.946 238 F CB 1.025 39.970 39.000 -0.093 0.000 1.336 238 F HN 0.385 nan 8.300 nan 0.000 0.457 239 M N 1.313 120.972 119.600 0.099 0.000 2.662 239 M HA 0.675 5.157 4.480 0.003 0.000 0.310 239 M C -0.833 175.569 176.300 0.170 0.000 1.204 239 M CA -0.772 54.553 55.300 0.041 0.000 0.891 239 M CB 2.583 35.176 32.600 -0.011 0.000 1.732 239 M HN 0.851 nan 8.290 nan 0.000 0.467 240 T N 0.993 115.615 114.554 0.113 0.000 2.903 240 T HA 0.705 5.057 4.350 0.003 0.000 0.299 240 T C -1.440 173.302 174.700 0.069 0.000 1.093 240 T CA -0.620 61.546 62.100 0.110 0.000 1.002 240 T CB 1.134 70.082 68.868 0.134 0.000 1.127 240 T HN 0.539 nan 8.240 nan 0.000 0.488 241 I N 3.114 123.727 120.570 0.071 0.000 2.342 241 I HA 0.399 4.571 4.170 0.003 0.000 0.291 241 I C 0.217 176.389 176.117 0.090 0.000 1.010 241 I CA -0.572 60.761 61.300 0.054 0.000 1.308 241 I CB 0.797 38.811 38.000 0.023 0.000 1.400 241 I HN 0.575 nan 8.210 nan 0.000 0.488 242 c N 3.523 122.153 118.600 0.050 0.000 2.486 242 c HA 0.421 4.993 4.570 0.003 0.000 0.348 242 c C 1.837 175.911 174.090 -0.027 0.000 1.203 242 c CA -0.502 55.841 56.329 0.023 0.000 1.911 242 c CB 1.344 43.852 42.510 -0.004 0.000 2.340 242 c HN 0.990 nan 8.230 nan 0.000 0.511 243 G N 0.627 109.406 108.800 -0.035 0.000 2.559 243 G HA2 -0.152 3.810 3.960 0.003 0.000 0.216 243 G HA3 -0.152 3.810 3.960 0.003 0.000 0.216 243 G C 0.890 175.703 174.900 -0.146 0.000 1.126 243 G CA 1.133 46.186 45.100 -0.079 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.500 119.808 120.400 -0.154 0.000 2.349 244 D HA 0.154 4.796 4.640 0.003 0.000 0.224 244 D C 1.711 177.809 176.300 -0.337 0.000 1.029 244 D CA 0.553 54.435 54.000 -0.195 0.000 0.879 244 D CB -0.581 40.139 40.800 -0.132 0.000 0.906 244 D HN 0.408 nan 8.370 nan 0.000 0.528 245 G N -0.807 107.690 108.800 -0.506 0.000 2.143 245 G HA2 -0.144 3.818 3.960 0.003 0.000 0.249 245 G HA3 -0.144 3.818 3.960 0.003 0.000 0.249 245 G C 0.543 175.102 174.900 -0.568 0.000 0.981 245 G CA 0.181 44.643 45.100 -1.063 0.000 0.665 245 G HN 0.835 nan 8.290 nan 0.000 0.528 246 G N -1.182 107.467 108.800 -0.251 0.000 2.820 246 G HA2 0.758 4.720 3.960 0.003 0.000 0.291 246 G HA3 0.758 4.720 3.960 0.003 0.000 0.291 246 G C -0.462 174.419 174.900 -0.032 0.000 1.323 246 G CA -1.142 43.897 45.100 -0.101 0.000 1.055 246 G HN 0.642 nan 8.290 nan 0.000 0.520 247 L N 0.037 121.257 121.223 -0.006 0.000 2.341 247 L HA 0.464 4.805 4.340 0.003 0.000 0.278 247 L C -0.858 176.011 176.870 -0.003 0.000 1.005 247 L CA -0.854 53.991 54.840 0.008 0.000 0.818 247 L CB 1.994 44.074 42.059 0.035 0.000 1.259 247 L HN 0.328 nan 8.230 nan 0.000 0.418 248 L N 2.554 123.774 121.223 -0.005 0.000 2.264 248 L HA 0.494 4.836 4.340 0.003 0.000 0.289 248 L C -0.178 176.652 176.870 -0.068 0.000 1.044 248 L CA 0.468 55.291 54.840 -0.029 0.000 0.807 248 L CB 1.559 43.608 42.059 -0.016 0.000 1.192 248 L HN 0.487 nan 8.230 nan 0.000 0.425 249 T N 6.522 121.011 114.554 -0.110 0.000 2.795 249 T HA 0.578 4.930 4.350 0.003 0.000 0.282 249 T C -0.295 174.229 174.700 -0.293 0.000 0.980 249 T CA -0.251 61.730 62.100 -0.198 0.000 1.012 249 T CB 0.761 69.544 68.868 -0.141 0.000 0.936 249 T HN 0.320 nan 8.240 nan 0.000 0.457 250 I N 4.094 124.333 120.570 -0.552 0.000 2.406 250 I HA 0.365 4.537 4.170 0.003 0.000 0.290 250 I C -0.280 175.469 176.117 -0.612 0.000 0.999 250 I CA -0.910 60.011 61.300 -0.633 0.000 1.124 250 I CB 1.715 39.131 38.000 -0.972 0.000 1.289 250 I HN 0.542 nan 8.210 nan 0.000 0.441 251 N N 7.538 126.032 118.700 -0.343 0.000 2.446 251 N HA 0.456 5.198 4.740 0.003 0.000 0.265 251 N C -0.571 174.826 175.510 -0.187 0.000 0.975 251 N CA -0.484 52.428 53.050 -0.230 0.000 0.928 251 N CB 2.409 40.810 38.487 -0.144 0.000 1.160 251 N HN 0.437 nan 8.380 nan 0.000 0.495 252 L N 0.976 122.100 121.223 -0.166 0.000 2.350 252 L HA 0.427 4.769 4.340 0.003 0.000 0.275 252 L C 1.584 178.362 176.870 -0.153 0.000 1.099 252 L CA -0.645 54.084 54.840 -0.184 0.000 0.808 252 L CB 0.737 42.635 42.059 -0.268 0.000 1.149 252 L HN 0.445 nan 8.230 nan 0.000 0.442 253 G N 1.028 109.735 108.800 -0.155 0.000 2.653 253 G HA2 0.107 4.069 3.960 0.003 0.000 0.265 253 G HA3 0.107 4.069 3.960 0.003 0.000 0.265 253 G C 0.443 175.299 174.900 -0.074 0.000 1.237 253 G CA -0.388 44.657 45.100 -0.091 0.000 0.946 253 G HN 0.821 nan 8.290 nan 0.000 0.522 254 E N -0.258 119.957 120.200 0.026 0.000 2.478 254 E HA -0.080 4.272 4.350 0.003 0.000 0.198 254 E C 1.072 177.799 176.600 0.212 0.000 1.046 254 E CA 0.879 57.365 56.400 0.144 0.000 0.870 254 E CB 0.202 29.968 29.700 0.109 0.000 0.818 254 E HN 0.608 nan 8.360 nan 0.000 0.527 255 D N -0.922 119.522 120.400 0.074 0.000 2.339 255 D HA 0.044 4.686 4.640 0.003 0.000 0.217 255 D C 1.342 177.616 176.300 -0.044 0.000 1.050 255 D CA 0.604 54.653 54.000 0.082 0.000 0.856 255 D CB 0.207 41.022 40.800 0.024 0.000 0.922 255 D HN 0.137 nan 8.370 nan 0.000 0.518 256 G N 0.189 108.716 108.800 -0.455 0.000 2.179 256 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 256 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 256 G C 0.218 174.856 174.900 -0.436 0.000 0.977 256 G CA 0.268 44.804 45.100 -0.940 0.000 0.641 256 G HN 0.457 nan 8.290 nan 0.000 0.533 257 K N 0.175 120.428 120.400 -0.246 0.000 2.118 257 K HA 0.539 4.861 4.320 0.003 0.000 0.264 257 K C 0.715 177.225 176.600 -0.149 0.000 1.000 257 K CA -0.743 55.451 56.287 -0.155 0.000 0.929 257 K CB 1.893 34.338 32.500 -0.091 0.000 1.021 257 K HN 0.012 nan 8.250 nan 0.000 0.463 258 V N 2.757 122.604 119.914 -0.112 0.000 2.493 258 V HA -0.083 4.039 4.120 0.003 0.000 0.292 258 V C 1.069 177.106 176.094 -0.095 0.000 1.016 258 V CA 0.613 62.848 62.300 -0.109 0.000 1.097 258 V CB 0.509 32.280 31.823 -0.087 0.000 0.947 258 V HN 1.000 nan 8.190 nan 0.000 0.479 259 A N 4.429 127.187 122.820 -0.103 0.000 1.997 259 A HA 0.390 4.711 4.320 0.003 0.000 0.212 259 A C 0.965 178.507 177.584 -0.071 0.000 1.178 259 A CA 0.873 52.863 52.037 -0.077 0.000 0.698 259 A CB 0.143 19.099 19.000 -0.072 0.000 0.842 259 A HN 1.082 nan 8.150 nan 0.000 0.458 260 S N -1.521 114.126 115.700 -0.088 0.000 2.615 260 S HA 0.553 5.025 4.470 0.003 0.000 0.268 260 S C -1.170 173.366 174.600 -0.108 0.000 1.146 260 S CA -0.368 57.783 58.200 -0.080 0.000 0.818 260 S CB 0.832 63.994 63.200 -0.064 0.000 1.111 260 S HN 0.865 nan 8.310 nan 0.000 0.465 261 Q N -0.252 119.493 119.800 -0.092 0.000 2.534 261 Q HA 0.831 5.173 4.340 0.003 0.000 0.290 261 Q C -1.492 174.462 176.000 -0.076 0.000 0.991 261 Q CA -0.980 54.759 55.803 -0.106 0.000 0.783 261 Q CB 1.878 30.555 28.738 -0.101 0.000 1.470 261 Q HN 1.369 nan 8.270 nan 0.000 0.406 262 S N 0.375 116.030 115.700 -0.075 0.000 2.550 262 S HA 0.734 5.206 4.470 0.003 0.000 0.270 262 S C -1.214 173.361 174.600 -0.042 0.000 1.145 262 S CA -1.121 57.050 58.200 -0.048 0.000 0.852 262 S CB 1.990 65.169 63.200 -0.035 0.000 1.119 262 S HN 0.587 nan 8.310 nan 0.000 0.465 263 R N 1.677 122.161 120.500 -0.027 0.000 2.494 263 R HA 0.625 4.967 4.340 0.003 0.000 0.305 263 R C 0.242 176.536 176.300 -0.010 0.000 0.959 263 R CA -0.499 55.588 56.100 -0.022 0.000 0.864 263 R CB 1.783 32.069 30.300 -0.025 0.000 1.159 263 R HN 0.995 nan 8.270 nan 0.000 0.446 264 S N 1.738 117.437 115.700 -0.001 0.000 2.624 264 S HA 0.297 4.769 4.470 0.003 0.000 0.263 264 S C 0.257 174.857 174.600 0.001 0.000 1.287 264 S CA -0.583 57.626 58.200 0.014 0.000 0.990 264 S CB 1.180 64.403 63.200 0.037 0.000 0.950 264 S HN 0.371 nan 8.310 nan 0.000 0.561 265 K N 0.452 120.858 120.400 0.011 0.000 2.187 265 K HA 0.073 4.395 4.320 0.003 0.000 0.247 265 K C 0.458 177.049 176.600 -0.015 0.000 1.019 265 K CA -0.269 56.018 56.287 -0.000 0.000 0.893 265 K CB 0.157 32.666 32.500 0.016 0.000 1.025 265 K HN 0.675 nan 8.250 nan 0.000 0.500 266 Q N 1.843 121.618 119.800 -0.043 0.000 2.263 266 Q HA -0.108 4.234 4.340 0.003 0.000 0.289 266 Q C 0.517 176.494 176.000 -0.039 0.000 1.061 266 Q CA 0.294 56.041 55.803 -0.094 0.000 0.927 266 Q CB 0.620 29.282 28.738 -0.127 0.000 1.154 266 Q HN 0.590 nan 8.270 nan 0.000 0.378 267 M N 5.153 124.723 119.600 -0.050 0.000 2.412 267 M HA 0.161 4.643 4.480 0.003 0.000 0.263 267 M C -0.594 175.728 176.300 0.038 0.000 1.122 267 M CA 0.667 56.019 55.300 0.087 0.000 1.179 267 M CB 0.568 33.264 32.600 0.159 0.000 1.335 267 M HN 0.596 nan 8.290 nan 0.000 0.465 268 F N -1.470 118.279 119.950 -0.335 0.000 2.613 268 F HA 0.620 5.149 4.527 0.003 0.000 0.314 268 F C -0.563 175.079 175.800 -0.263 0.000 1.075 268 F CA -1.350 56.326 58.000 -0.541 0.000 0.945 268 F CB 1.009 39.388 39.000 -1.036 0.000 1.310 268 F HN -0.232 nan 8.300 nan 0.000 0.467 269 S N 1.752 117.365 115.700 -0.146 0.000 2.448 269 S HA 0.256 4.728 4.470 0.003 0.000 0.279 269 S C 0.791 175.316 174.600 -0.126 0.000 1.195 269 S CA -0.558 57.541 58.200 -0.168 0.000 1.051 269 S CB 0.766 63.949 63.200 -0.029 0.000 0.948 269 S HN 0.639 nan 8.310 nan 0.000 0.493 270 V N 6.470 126.202 119.914 -0.303 0.000 2.332 270 V HA -0.115 4.006 4.120 0.003 0.000 0.248 270 V C 2.433 178.479 176.094 -0.080 0.000 1.055 270 V CA 1.562 63.771 62.300 -0.152 0.000 1.038 270 V CB -0.450 31.237 31.823 -0.227 0.000 0.651 270 V HN 0.717 nan 8.190 nan 0.000 0.450 271 K N -0.321 120.027 120.400 -0.086 0.000 2.116 271 K HA -0.059 4.262 4.320 0.003 0.000 0.203 271 K C 1.688 178.276 176.600 -0.020 0.000 1.052 271 K CA 1.215 57.464 56.287 -0.063 0.000 0.952 271 K CB -0.343 32.122 32.500 -0.058 0.000 0.729 271 K HN 0.453 nan 8.250 nan 0.000 0.446 272 D N -0.114 120.292 120.400 0.009 0.000 2.355 272 D HA -0.031 4.611 4.640 0.003 0.000 0.206 272 D C -0.143 176.253 176.300 0.159 0.000 1.010 272 D CA 0.631 54.659 54.000 0.047 0.000 0.875 272 D CB 0.406 41.216 40.800 0.017 0.000 0.966 272 D HN 0.044 nan 8.370 nan 0.000 0.512 273 D N 0.139 120.643 120.400 0.174 0.000 3.118 273 D HA 0.129 4.771 4.640 0.003 0.000 0.286 273 D C -2.722 173.641 176.300 0.106 0.000 1.255 273 D CA -1.581 52.584 54.000 0.274 0.000 0.748 273 D CB 1.079 42.083 40.800 0.339 0.000 1.332 273 D HN -0.117 nan 8.370 nan 0.000 0.575 274 P HA 0.156 nan 4.420 nan 0.000 0.268 274 P C 0.390 177.426 177.300 -0.441 0.000 1.205 274 P CA -0.237 62.666 63.100 -0.328 0.000 0.771 274 P CB 0.725 31.970 31.700 -0.758 0.000 0.858 275 I N -0.800 119.366 120.570 -0.673 0.000 2.577 275 I HA 0.426 4.598 4.170 0.003 0.000 0.300 275 I C 0.067 176.059 176.117 -0.209 0.000 0.990 275 I CA -1.063 59.975 61.300 -0.437 0.000 1.283 275 I CB 0.244 37.811 38.000 -0.721 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 4.048 124.016 119.950 0.031 0.000 2.518 276 F HA 0.186 4.714 4.527 0.003 0.000 0.359 276 F C 1.597 177.450 175.800 0.089 0.000 1.118 276 F CA -0.263 57.791 58.000 0.090 0.000 1.287 276 F CB 0.670 39.735 39.000 0.108 0.000 1.132 276 F HN 0.539 nan 8.300 nan 0.000 0.587 277 I N 0.501 121.208 120.570 0.228 0.000 2.676 277 I HA 0.081 4.253 4.170 0.003 0.000 0.259 277 I C 1.125 177.446 176.117 0.341 0.000 1.194 277 I CA 0.292 61.710 61.300 0.198 0.000 1.473 277 I CB -0.678 37.371 38.000 0.081 0.000 1.096 277 I HN 0.449 nan 8.210 nan 0.000 0.443 278 A N 4.330 127.350 122.820 0.332 0.000 2.484 278 A HA 0.375 4.697 4.320 0.003 0.000 0.268 278 A C -2.212 175.475 177.584 0.172 0.000 1.114 278 A CA -1.004 51.193 52.037 0.266 0.000 0.780 278 A CB -0.754 18.397 19.000 0.251 0.000 1.061 278 A HN 0.281 nan 8.150 nan 0.000 0.505 279 P HA 0.401 nan 4.420 nan 0.000 0.281 279 P C -0.649 176.559 177.300 -0.154 0.000 1.249 279 P CA -0.338 62.585 63.100 -0.295 0.000 0.810 279 P CB 1.546 33.105 31.700 -0.236 0.000 1.008 280 A N 3.495 126.197 122.820 -0.198 0.000 2.478 280 A HA 0.401 4.723 4.320 0.003 0.000 0.327 280 A C -0.499 177.089 177.584 0.006 0.000 1.431 280 A CA -0.463 51.561 52.037 -0.022 0.000 1.014 280 A CB -0.681 18.351 19.000 0.053 0.000 1.143 280 A HN 0.500 nan 8.150 nan 0.000 0.532 281 L N 2.546 123.783 121.223 0.024 0.000 2.272 281 L HA 0.521 4.863 4.340 0.003 0.000 0.289 281 L C -0.374 176.541 176.870 0.075 0.000 1.032 281 L CA -0.041 54.826 54.840 0.046 0.000 0.810 281 L CB 1.063 43.161 42.059 0.064 0.000 1.205 281 L HN 0.665 nan 8.230 nan 0.000 0.422 282 D N 2.229 122.667 120.400 0.063 0.000 2.549 282 D HA 0.195 4.837 4.640 0.003 0.000 0.270 282 D C 0.659 176.987 176.300 0.046 0.000 1.181 282 D CA -0.373 53.649 54.000 0.035 0.000 1.070 282 D CB 1.701 42.502 40.800 0.002 0.000 1.154 282 D HN 0.554 nan 8.370 nan 0.000 0.602 283 K N -0.633 119.769 120.400 0.003 0.000 2.148 283 K HA -0.121 4.200 4.320 0.003 0.000 0.204 283 K C 0.482 177.077 176.600 -0.007 0.000 1.050 283 K CA 1.697 58.004 56.287 0.032 0.000 0.942 283 K CB 0.213 32.716 32.500 0.005 0.000 0.724 283 K HN 0.383 nan 8.250 nan 0.000 0.446 284 D N -0.847 119.376 120.400 -0.296 0.000 2.556 284 D HA 0.039 4.680 4.640 0.003 0.000 0.237 284 D C -0.672 174.726 176.300 -1.503 0.000 1.296 284 D CA -0.360 53.181 54.000 -0.764 0.000 0.807 284 D CB 0.150 40.741 40.800 -0.349 0.000 1.084 284 D HN 0.280 nan 8.370 nan 0.000 0.510 285 K N -1.014 118.718 120.400 -1.112 0.000 2.579 285 K HA 0.805 5.127 4.320 0.003 0.000 0.284 285 K C -1.752 174.692 176.600 -0.260 0.000 0.990 285 K CA -1.177 54.661 56.287 -0.748 0.000 0.880 285 K CB 1.956 34.198 32.500 -0.430 0.000 1.488 285 K HN -0.026 nan 8.250 nan 0.000 0.425 286 A N 1.481 124.218 122.820 -0.138 0.000 2.449 286 A HA 0.619 4.941 4.320 0.003 0.000 0.302 286 A C -1.406 175.877 177.584 -0.502 0.000 1.048 286 A CA -0.797 51.103 52.037 -0.229 0.000 0.708 286 A CB 0.999 19.983 19.000 -0.026 0.000 1.274 286 A HN 0.739 nan 8.150 nan 0.000 0.410 287 H N 0.404 119.326 119.070 -0.246 0.000 2.569 287 H HA 0.680 5.238 4.556 0.003 0.000 0.357 287 H C -1.612 173.433 175.328 -0.473 0.000 1.153 287 H CA -0.262 55.691 56.048 -0.158 0.000 1.193 287 H CB 1.630 31.382 29.762 -0.017 0.000 1.602 287 H HN 0.528 nan 8.280 nan 0.000 0.523 288 F N 0.482 120.542 119.950 0.184 0.000 2.565 288 F HA 0.308 4.837 4.527 0.003 0.000 0.313 288 F C 0.218 176.071 175.800 0.088 0.000 1.091 288 F CA -1.112 56.958 58.000 0.116 0.000 0.915 288 F CB 1.933 40.974 39.000 0.070 0.000 1.208 288 F HN 0.281 nan 8.300 nan 0.000 0.453 289 V N -0.186 119.868 119.914 0.234 0.000 2.834 289 V HA 0.895 5.017 4.120 0.003 0.000 0.313 289 V C -0.162 176.135 176.094 0.338 0.000 1.060 289 V CA -0.609 61.785 62.300 0.156 0.000 0.989 289 V CB 1.393 33.208 31.823 -0.013 0.000 1.041 289 V HN 0.854 nan 8.190 nan 0.000 0.459 290 S N 1.995 117.873 115.700 0.297 0.000 2.704 290 S HA 0.496 4.968 4.470 0.003 0.000 0.305 290 S C 0.526 175.341 174.600 0.358 0.000 1.107 290 S CA -0.600 57.785 58.200 0.308 0.000 0.993 290 S CB 1.080 64.457 63.200 0.296 0.000 1.110 290 S HN 0.713 nan 8.310 nan 0.000 0.534 291 Y N -0.456 119.738 120.300 -0.176 0.000 2.315 291 Y HA -0.141 4.411 4.550 0.003 0.000 0.288 291 Y C 0.993 176.642 175.900 -0.419 0.000 1.154 291 Y CA 1.262 59.122 58.100 -0.401 0.000 1.229 291 Y CB -0.207 37.749 38.460 -0.841 0.000 0.980 291 Y HN 0.716 nan 8.280 nan 0.000 0.540 292 Y N -1.160 119.266 120.300 0.210 0.000 2.555 292 Y HA 0.324 4.876 4.550 0.003 0.000 0.259 292 Y C 1.432 177.384 175.900 0.086 0.000 1.179 292 Y CA 0.082 58.254 58.100 0.121 0.000 1.230 292 Y CB 0.778 39.299 38.460 0.102 0.000 1.146 292 Y HN 0.082 nan 8.280 nan 0.000 0.526 293 G N 0.557 109.453 108.800 0.160 0.000 2.132 293 G HA2 -0.253 3.709 3.960 0.003 0.000 0.228 293 G HA3 -0.253 3.709 3.960 0.003 0.000 0.228 293 G C -0.291 174.621 174.900 0.021 0.000 1.000 293 G CA -0.354 44.786 45.100 0.065 0.000 0.693 293 G HN 0.285 nan 8.290 nan 0.000 0.515 294 N N -0.815 117.910 118.700 0.042 0.000 2.482 294 N HA 0.669 5.411 4.740 0.003 0.000 0.279 294 N C -0.107 175.246 175.510 -0.261 0.000 1.182 294 N CA -0.253 52.727 53.050 -0.116 0.000 0.969 294 N CB 1.992 40.446 38.487 -0.055 0.000 1.201 294 N HN 0.134 nan 8.380 nan 0.000 0.523 295 V N 1.638 121.175 119.914 -0.629 0.000 2.487 295 V HA 0.407 4.529 4.120 0.003 0.000 0.298 295 V C -1.111 174.608 176.094 -0.624 0.000 1.028 295 V CA -0.679 61.205 62.300 -0.694 0.000 0.860 295 V CB 0.710 31.623 31.823 -1.516 0.000 0.991 295 V HN 0.491 nan 8.190 nan 0.000 0.427 296 Y N 1.373 121.674 120.300 0.001 0.000 2.468 296 Y HA 0.725 5.277 4.550 0.003 0.000 0.342 296 Y C 0.578 176.656 175.900 0.297 0.000 1.021 296 Y CA -0.469 57.730 58.100 0.165 0.000 1.079 296 Y CB 2.443 41.010 38.460 0.178 0.000 1.226 296 Y HN 0.589 nan 8.280 nan 0.000 0.460 297 S N 0.958 116.920 115.700 0.436 0.000 2.548 297 S HA 0.869 5.341 4.470 0.003 0.000 0.286 297 S C -1.260 173.519 174.600 0.297 0.000 1.098 297 S CA -0.888 57.517 58.200 0.341 0.000 0.930 297 S CB 1.781 65.177 63.200 0.327 0.000 1.070 297 S HN 0.710 nan 8.310 nan 0.000 0.480 298 A N 1.907 124.874 122.820 0.243 0.000 2.332 298 A HA 0.616 4.938 4.320 0.003 0.000 0.300 298 A C -1.254 176.431 177.584 0.169 0.000 1.153 298 A CA -0.600 51.597 52.037 0.265 0.000 0.764 298 A CB 0.738 19.977 19.000 0.398 0.000 1.174 298 A HN 0.679 nan 8.150 nan 0.000 0.467 299 D N 2.908 123.372 120.400 0.107 0.000 2.329 299 D HA 0.439 5.081 4.640 0.003 0.000 0.232 299 D C -0.564 175.769 176.300 0.053 0.000 1.088 299 D CA -0.259 53.721 54.000 -0.033 0.000 0.835 299 D CB 0.611 41.400 40.800 -0.018 0.000 1.078 299 D HN 0.413 nan 8.370 nan 0.000 0.495 300 F N 1.607 121.572 119.950 0.025 0.000 2.855 300 F HA 0.226 4.755 4.527 0.003 0.000 0.317 300 F C 1.532 177.341 175.800 0.015 0.000 1.169 300 F CA -0.693 57.321 58.000 0.022 0.000 1.299 300 F CB -0.328 38.688 39.000 0.027 0.000 0.962 300 F HN 0.154 nan 8.300 nan 0.000 0.506 301 S N -0.540 115.123 115.700 -0.062 0.000 2.423 301 S HA 0.182 4.654 4.470 0.003 0.000 0.231 301 S C 1.208 175.831 174.600 0.038 0.000 1.014 301 S CA 0.511 58.693 58.200 -0.031 0.000 0.965 301 S CB -0.680 62.483 63.200 -0.062 0.000 0.785 301 S HN 0.544 nan 8.310 nan 0.000 0.495 302 G N 0.281 109.114 108.800 0.055 0.000 2.552 302 G HA2 0.447 4.409 3.960 0.003 0.000 0.318 302 G HA3 0.447 4.409 3.960 0.003 0.000 0.318 302 G C -0.289 174.656 174.900 0.074 0.000 1.240 302 G CA -0.388 44.745 45.100 0.055 0.000 1.002 302 G HN 0.066 nan 8.290 nan 0.000 0.493 303 D N -0.284 120.145 120.400 0.048 0.000 2.178 303 D HA -0.018 4.624 4.640 0.003 0.000 0.202 303 D C 0.483 176.803 176.300 0.035 0.000 0.974 303 D CA 0.963 54.984 54.000 0.035 0.000 0.841 303 D CB 0.311 41.120 40.800 0.015 0.000 0.953 303 D HN 0.262 nan 8.370 nan 0.000 0.478 304 E N 0.980 121.203 120.200 0.039 0.000 2.200 304 E HA 0.235 4.587 4.350 0.003 0.000 0.283 304 E C -0.210 176.430 176.600 0.068 0.000 1.015 304 E CA -0.500 55.923 56.400 0.040 0.000 0.819 304 E CB 2.297 32.014 29.700 0.029 0.000 1.081 304 E HN -0.156 nan 8.360 nan 0.000 0.397 305 V N 3.943 123.906 119.914 0.081 0.000 2.508 305 V HA 0.068 4.190 4.120 0.003 0.000 0.281 305 V C 0.566 176.720 176.094 0.100 0.000 1.041 305 V CA -0.084 62.290 62.300 0.123 0.000 1.016 305 V CB 0.243 32.150 31.823 0.139 0.000 0.984 305 V HN 0.424 nan 8.190 nan 0.000 0.478 306 K N 3.912 124.375 120.400 0.105 0.000 2.185 306 K HA 0.689 5.011 4.320 0.003 0.000 0.269 306 K C -0.619 176.052 176.600 0.118 0.000 0.987 306 K CA -0.587 55.755 56.287 0.091 0.000 0.865 306 K CB 2.025 34.567 32.500 0.070 0.000 1.090 306 K HN 0.629 nan 8.250 nan 0.000 0.450 307 V N -0.812 119.176 119.914 0.123 0.000 2.815 307 V HA 0.709 4.831 4.120 0.003 0.000 0.314 307 V C -0.892 175.307 176.094 0.176 0.000 1.064 307 V CA -0.705 61.695 62.300 0.166 0.000 0.952 307 V CB 1.620 33.541 31.823 0.164 0.000 1.020 307 V HN 0.987 nan 8.190 nan 0.000 0.439 308 D N 0.593 121.132 120.400 0.231 0.000 2.643 308 D HA 0.831 5.473 4.640 0.003 0.000 0.283 308 D C -0.180 176.287 176.300 0.278 0.000 1.242 308 D CA 0.053 54.188 54.000 0.224 0.000 0.863 308 D CB 1.531 42.439 40.800 0.180 0.000 1.382 308 D HN 1.885 nan 8.370 nan 0.000 0.444 309 G N -0.649 108.267 108.800 0.192 0.000 2.440 309 G HA2 0.288 4.250 3.960 0.003 0.000 0.684 309 G HA3 0.288 4.250 3.960 0.003 0.000 0.684 309 G C -3.087 171.809 174.900 -0.006 0.000 1.309 309 G CA -0.629 44.472 45.100 0.002 0.000 0.931 309 G HN 0.630 nan 8.290 nan 0.000 0.612 310 P HA 0.629 nan 4.420 nan 0.000 0.287 310 P C -0.450 176.803 177.300 -0.078 0.000 1.279 310 P CA -0.658 62.134 63.100 -0.514 0.000 0.867 310 P CB 0.943 32.364 31.700 -0.465 0.000 1.127 311 W N -0.100 121.088 121.300 -0.187 0.000 2.706 311 W HA 0.590 5.252 4.660 0.003 0.000 0.346 311 W C -0.990 175.495 176.519 -0.057 0.000 1.071 311 W CA -1.155 56.140 57.345 -0.083 0.000 1.206 311 W CB 0.844 30.272 29.460 -0.052 0.000 1.413 311 W HN 0.261 nan 8.180 nan 0.000 0.542 312 S N 1.422 117.270 115.700 0.248 0.000 2.525 312 S HA 0.299 4.771 4.470 0.003 0.000 0.278 312 S C 0.982 175.715 174.600 0.223 0.000 1.234 312 S CA -0.650 57.626 58.200 0.126 0.000 1.058 312 S CB 0.876 64.160 63.200 0.140 0.000 0.983 312 S HN 0.530 nan 8.310 nan 0.000 0.495 313 L N 3.997 125.262 121.223 0.071 0.000 2.362 313 L HA 0.084 4.426 4.340 0.003 0.000 0.219 313 L C 0.153 177.221 176.870 0.329 0.000 1.134 313 L CA 0.718 55.679 54.840 0.202 0.000 0.807 313 L CB -0.362 41.767 42.059 0.118 0.000 0.927 313 L HN 0.490 nan 8.230 nan 0.000 0.447 314 L N 0.322 121.700 121.223 0.258 0.000 2.322 314 L HA 0.296 4.638 4.340 0.003 0.000 0.279 314 L C -0.156 176.807 176.870 0.156 0.000 1.036 314 L CA -0.814 54.181 54.840 0.258 0.000 0.807 314 L CB 1.179 43.378 42.059 0.235 0.000 1.226 314 L HN 0.122 nan 8.230 nan 0.000 0.433 315 N N -0.295 118.464 118.700 0.098 0.000 2.604 315 N HA 0.172 4.914 4.740 0.003 0.000 0.297 315 N C 0.158 175.709 175.510 0.069 0.000 1.266 315 N CA -0.673 52.408 53.050 0.051 0.000 0.961 315 N CB 0.504 38.983 38.487 -0.014 0.000 1.166 315 N HN 0.381 nan 8.380 nan 0.000 0.601 316 D N -1.121 119.308 120.400 0.049 0.000 2.144 316 D HA -0.083 4.558 4.640 0.003 0.000 0.199 316 D C 1.859 178.204 176.300 0.075 0.000 0.984 316 D CA 2.021 56.057 54.000 0.060 0.000 0.834 316 D CB -0.581 40.243 40.800 0.041 0.000 0.955 316 D HN 0.808 nan 8.370 nan 0.000 0.465 317 E N 1.426 121.661 120.200 0.058 0.000 2.072 317 E HA -0.183 4.168 4.350 0.003 0.000 0.191 317 E C 1.684 178.374 176.600 0.150 0.000 0.985 317 E CA 1.453 57.900 56.400 0.078 0.000 0.801 317 E CB -0.683 29.038 29.700 0.035 0.000 0.750 317 E HN 0.225 nan 8.360 nan 0.000 0.452 318 D N 0.411 120.896 120.400 0.142 0.000 2.123 318 D HA -0.132 4.510 4.640 0.003 0.000 0.196 318 D C 1.948 178.476 176.300 0.380 0.000 0.992 318 D CA 1.528 55.700 54.000 0.285 0.000 0.833 318 D CB -0.220 40.741 40.800 0.269 0.000 0.954 318 D HN 0.455 nan 8.370 nan 0.000 0.455 319 K N 0.617 121.160 120.400 0.238 0.000 2.097 319 K HA -0.016 4.306 4.320 0.003 0.000 0.206 319 K C 2.139 178.839 176.600 0.167 0.000 1.049 319 K CA 0.960 57.362 56.287 0.191 0.000 0.933 319 K CB -0.052 32.528 32.500 0.133 0.000 0.717 319 K HN 0.022 nan 8.250 nan 0.000 0.442 320 A N 1.686 124.600 122.820 0.157 0.000 1.972 320 A HA -0.150 4.171 4.320 0.003 0.000 0.219 320 A C 1.623 179.288 177.584 0.135 0.000 1.169 320 A CA 1.388 53.500 52.037 0.125 0.000 0.635 320 A CB -0.093 18.972 19.000 0.108 0.000 0.810 320 A HN 0.148 nan 8.150 nan 0.000 0.446 321 K N -0.572 119.953 120.400 0.210 0.000 2.397 321 K HA 0.081 4.403 4.320 0.003 0.000 0.202 321 K C -0.431 176.185 176.600 0.026 0.000 1.022 321 K CA -0.075 56.302 56.287 0.149 0.000 1.141 321 K CB 0.173 32.832 32.500 0.265 0.000 0.857 321 K HN 0.434 nan 8.250 nan 0.000 0.514 322 N N 0.557 119.322 118.700 0.108 0.000 2.735 322 N HA -0.167 4.575 4.740 0.003 0.000 0.248 322 N C -1.123 174.373 175.510 -0.022 0.000 1.083 322 N CA 0.786 53.865 53.050 0.048 0.000 0.703 322 N CB -1.406 37.077 38.487 -0.006 0.000 1.005 322 N HN 0.255 nan 8.380 nan 0.000 0.550 323 W N 0.479 121.785 121.300 0.010 0.000 2.210 323 W HA 0.345 5.006 4.660 0.003 0.000 0.330 323 W C 1.176 177.573 176.519 -0.203 0.000 1.334 323 W CA -0.104 57.181 57.345 -0.101 0.000 1.227 323 W CB 0.623 30.096 29.460 0.021 0.000 1.178 323 W HN 0.057 nan 8.180 nan 0.000 0.560 324 V N 1.451 121.245 119.914 -0.199 0.000 3.188 324 V HA 0.674 4.796 4.120 0.003 0.000 0.305 324 V C -2.874 172.981 176.094 -0.399 0.000 1.232 324 V CA -3.428 58.726 62.300 -0.243 0.000 1.043 324 V CB 1.776 33.479 31.823 -0.200 0.000 1.068 324 V HN 0.231 nan 8.190 nan 0.000 0.439 325 P HA 0.644 nan 4.420 nan 0.000 0.274 325 P C -0.196 177.058 177.300 -0.078 0.000 1.237 325 P CA 0.276 63.229 63.100 -0.245 0.000 0.793 325 P CB 1.113 32.618 31.700 -0.326 0.000 0.977 326 G N -0.690 108.103 108.800 -0.012 0.000 2.742 326 G HA2 0.652 4.614 3.960 0.003 0.000 0.296 326 G HA3 0.652 4.614 3.960 0.003 0.000 0.296 326 G C -0.879 174.031 174.900 0.016 0.000 1.436 326 G CA -0.208 44.971 45.100 0.132 0.000 0.928 326 G HN 0.797 nan 8.290 nan 0.000 0.520 327 G N -0.624 108.152 108.800 -0.041 0.000 2.302 327 G HA2 0.331 4.293 3.960 0.003 0.000 0.264 327 G HA3 0.331 4.293 3.960 0.003 0.000 0.264 327 G C -0.536 174.272 174.900 -0.154 0.000 1.335 327 G CA 0.143 45.221 45.100 -0.037 0.000 0.982 327 G HN 0.752 nan 8.290 nan 0.000 0.473 328 Y N -0.044 120.377 120.300 0.202 0.000 3.052 328 Y HA 0.391 4.944 4.550 0.004 0.000 0.176 328 Y C 1.593 177.689 175.900 0.327 0.000 0.916 328 Y CA 0.171 58.414 58.100 0.238 0.000 1.720 328 Y CB 0.289 38.709 38.460 -0.067 0.000 1.299 328 Y HN 0.307 nan 8.280 nan 0.000 0.428 329 N N 3.096 122.028 118.700 0.387 0.000 3.050 329 N HA 0.108 4.850 4.740 0.003 0.000 0.289 329 N C 0.599 176.242 175.510 0.222 0.000 1.209 329 N CA 0.227 53.457 53.050 0.300 0.000 1.154 329 N CB 0.123 38.742 38.487 0.220 0.000 1.444 329 N HN 0.490 nan 8.380 nan 0.000 0.529 330 L N -1.055 120.257 121.223 0.147 0.000 2.592 330 L HA 0.271 4.613 4.340 0.003 0.000 0.227 330 L C 0.315 177.021 176.870 -0.274 0.000 1.127 330 L CA 0.012 54.866 54.840 0.025 0.000 0.884 330 L CB 0.170 42.203 42.059 -0.044 0.000 1.065 330 L HN -0.087 nan 8.230 nan 0.000 0.457 331 V N -2.598 117.220 119.914 -0.160 0.000 3.102 331 V HA 1.051 5.173 4.120 0.003 0.000 0.312 331 V C -0.091 175.960 176.094 -0.071 0.000 1.135 331 V CA 0.051 62.259 62.300 -0.154 0.000 1.022 331 V CB 1.201 32.967 31.823 -0.095 0.000 1.056 331 V HN 0.126 nan 8.190 nan 0.000 0.436 332 G N 0.482 109.280 108.800 -0.003 0.000 2.646 332 G HA2 0.662 4.624 3.960 0.003 0.000 0.291 332 G HA3 0.662 4.624 3.960 0.003 0.000 0.291 332 G C -2.377 172.629 174.900 0.177 0.000 1.445 332 G CA -0.719 44.420 45.100 0.065 0.000 0.814 332 G HN 1.207 nan 8.290 nan 0.000 0.495 333 L N 0.743 122.068 121.223 0.170 0.000 2.410 333 L HA 0.555 4.897 4.340 0.003 0.000 0.270 333 L C -0.531 176.475 176.870 0.225 0.000 0.983 333 L CA -0.833 54.130 54.840 0.206 0.000 0.822 333 L CB 1.968 44.115 42.059 0.147 0.000 1.285 333 L HN 0.732 nan 8.230 nan 0.000 0.409 334 H N 4.975 124.172 119.070 0.212 0.000 2.761 334 H HA 0.302 4.859 4.556 0.003 0.000 0.284 334 H C 0.416 175.796 175.328 0.087 0.000 1.105 334 H CA -0.102 56.033 56.048 0.144 0.000 1.352 334 H CB 0.968 30.869 29.762 0.230 0.000 1.423 334 H HN 0.743 nan 8.280 nan 0.000 0.464 335 R N 2.993 123.358 120.500 -0.224 0.000 2.092 335 R HA -0.076 4.266 4.340 0.003 0.000 0.231 335 R C 2.174 178.373 176.300 -0.167 0.000 1.119 335 R CA 1.212 57.232 56.100 -0.133 0.000 0.970 335 R CB 0.096 30.335 30.300 -0.102 0.000 0.864 335 R HN 0.592 nan 8.270 nan 0.000 0.440 336 A N 0.899 123.506 122.820 -0.356 0.000 1.972 336 A HA -0.154 4.168 4.320 0.003 0.000 0.219 336 A C 2.126 179.709 177.584 -0.002 0.000 1.169 336 A CA 1.903 53.843 52.037 -0.163 0.000 0.635 336 A CB -0.241 18.666 19.000 -0.155 0.000 0.810 336 A HN 0.425 nan 8.150 nan 0.000 0.446 337 S N -3.073 112.702 115.700 0.125 0.000 2.497 337 S HA 0.404 4.876 4.470 0.003 0.000 0.218 337 S C 1.481 176.137 174.600 0.092 0.000 1.023 337 S CA 1.124 59.430 58.200 0.176 0.000 0.913 337 S CB 0.027 63.402 63.200 0.292 0.000 0.800 337 S HN 1.871 nan 8.310 nan 0.000 0.505 338 G N 1.743 110.594 108.800 0.086 0.000 2.159 338 G HA2 -0.270 3.692 3.960 0.003 0.000 0.256 338 G HA3 -0.270 3.692 3.960 0.003 0.000 0.256 338 G C 0.068 174.978 174.900 0.017 0.000 0.977 338 G CA -0.021 45.104 45.100 0.042 0.000 0.652 338 G HN 0.574 nan 8.290 nan 0.000 0.531 339 R N -0.141 120.394 120.500 0.059 0.000 2.442 339 R HA 0.489 4.831 4.340 0.003 0.000 0.291 339 R C 0.545 176.773 176.300 -0.120 0.000 1.069 339 R CA 0.057 56.102 56.100 -0.090 0.000 1.022 339 R CB 0.665 30.872 30.300 -0.154 0.000 0.976 339 R HN 0.434 nan 8.270 nan 0.000 0.443 340 M N 3.436 122.895 119.600 -0.235 0.000 2.336 340 M HA 0.315 4.797 4.480 0.003 0.000 0.342 340 M C -1.549 174.529 176.300 -0.369 0.000 1.128 340 M CA -0.623 54.578 55.300 -0.164 0.000 1.016 340 M CB 1.042 33.589 32.600 -0.089 0.000 1.665 340 M HN 0.438 nan 8.290 nan 0.000 0.445 341 Y N 3.404 123.661 120.300 -0.072 0.000 2.352 341 Y HA 0.659 5.211 4.550 0.004 0.000 0.339 341 Y C -0.624 175.145 175.900 -0.218 0.000 0.992 341 Y CA -0.718 57.303 58.100 -0.131 0.000 1.100 341 Y CB 1.749 40.106 38.460 -0.172 0.000 1.192 341 Y HN 0.380 nan 8.280 nan 0.000 0.458 342 V N 3.991 123.832 119.914 -0.121 0.000 2.733 342 V HA 0.335 4.457 4.120 0.003 0.000 0.306 342 V C -0.731 175.238 176.094 -0.209 0.000 1.084 342 V CA -1.518 60.644 62.300 -0.229 0.000 0.905 342 V CB 1.650 33.366 31.823 -0.178 0.000 1.010 342 V HN 0.584 nan 8.190 nan 0.000 0.424 343 F N 5.069 124.952 119.950 -0.111 0.000 2.504 343 F HA 0.515 5.044 4.527 0.003 0.000 0.369 343 F C 0.531 176.220 175.800 -0.186 0.000 1.082 343 F CA 0.052 57.992 58.000 -0.101 0.000 1.216 343 F CB 0.773 39.741 39.000 -0.054 0.000 1.108 343 F HN 0.241 nan 8.300 nan 0.000 0.554 344 M N 4.337 123.952 119.600 0.025 0.000 2.572 344 M HA 0.375 4.857 4.480 0.003 0.000 0.299 344 M C -0.560 175.857 176.300 0.196 0.000 1.205 344 M CA -0.645 54.570 55.300 -0.142 0.000 0.876 344 M CB 2.462 34.590 32.600 -0.787 0.000 1.728 344 M HN 0.630 nan 8.290 nan 0.000 0.458 345 H N -0.293 118.824 119.070 0.078 0.000 2.961 345 H HA 0.682 5.240 4.556 0.003 0.000 0.371 345 H C -3.279 171.701 175.328 -0.580 0.000 1.190 345 H CA -1.801 54.161 56.048 -0.144 0.000 1.138 345 H CB 1.858 31.589 29.762 -0.052 0.000 1.816 345 H HN 0.285 nan 8.280 nan 0.000 0.551 346 P HA 0.076 nan 4.420 nan 0.000 0.279 346 P C -0.488 176.570 177.300 -0.405 0.000 1.276 346 P CA -0.102 62.296 63.100 -1.170 0.000 0.801 346 P CB 0.828 31.780 31.700 -1.247 0.000 1.127 347 D N -2.551 117.662 120.400 -0.310 0.000 2.772 347 D HA -0.128 4.514 4.640 0.003 0.000 0.233 347 D C 0.732 176.995 176.300 -0.061 0.000 1.143 347 D CA 1.309 55.238 54.000 -0.118 0.000 0.700 347 D CB -2.003 38.758 40.800 -0.066 0.000 1.076 347 D HN 0.647 nan 8.370 nan 0.000 0.430 348 G N 0.468 109.208 108.800 -0.099 0.000 2.441 348 G HA2 0.367 4.329 3.960 0.003 0.000 0.243 348 G HA3 0.367 4.329 3.960 0.003 0.000 0.243 348 G C 0.469 175.354 174.900 -0.026 0.000 1.281 348 G CA 0.200 45.256 45.100 -0.072 0.000 0.854 348 G HN 0.426 nan 8.290 nan 0.000 0.560 349 K N 0.228 120.605 120.400 -0.038 0.000 2.614 349 K HA 0.480 4.802 4.320 0.003 0.000 0.293 349 K C -0.969 175.634 176.600 0.005 0.000 1.045 349 K CA -1.070 55.224 56.287 0.012 0.000 0.880 349 K CB 0.966 33.466 32.500 0.001 0.000 1.552 349 K HN 0.323 nan 8.250 nan 0.000 0.404 350 E N 0.157 120.393 120.200 0.059 0.000 2.558 350 E HA 0.201 4.553 4.350 0.003 0.000 0.255 350 E C 0.775 177.390 176.600 0.026 0.000 0.968 350 E CA 2.333 58.778 56.400 0.075 0.000 0.939 350 E CB -0.171 29.583 29.700 0.089 0.000 0.921 350 E HN 0.845 nan 8.360 nan 0.000 0.477 351 G N 2.957 111.797 108.800 0.068 0.000 2.176 351 G HA2 -0.273 3.689 3.960 0.003 0.000 0.232 351 G HA3 -0.273 3.689 3.960 0.003 0.000 0.232 351 G C 0.711 175.437 174.900 -0.291 0.000 0.986 351 G CA 0.571 45.662 45.100 -0.015 0.000 0.643 351 G HN 0.916 nan 8.290 nan 0.000 0.522 352 T N -1.645 112.659 114.554 -0.416 0.000 3.134 352 T HA 0.243 4.595 4.350 0.003 0.000 0.260 352 T C 1.749 176.133 174.700 -0.527 0.000 1.027 352 T CA 0.852 62.344 62.100 -1.013 0.000 0.913 352 T CB -0.494 67.660 68.868 -1.189 0.000 1.046 352 T HN 0.724 nan 8.240 nan 0.000 0.553 353 H N 1.177 120.041 119.070 -0.342 0.000 2.546 353 H HA 0.219 4.777 4.556 0.003 0.000 0.277 353 H C 0.887 176.164 175.328 -0.086 0.000 1.004 353 H CA 0.446 56.330 56.048 -0.273 0.000 1.231 353 H CB -0.101 29.085 29.762 -0.960 0.000 1.382 353 H HN 0.406 nan 8.280 nan 0.000 0.580 354 K N 0.327 120.521 120.400 -0.343 0.000 2.455 354 K HA 0.159 4.481 4.320 0.003 0.000 0.206 354 K C -0.652 175.920 176.600 -0.048 0.000 1.027 354 K CA -0.527 55.582 56.287 -0.298 0.000 1.113 354 K CB 0.491 32.712 32.500 -0.465 0.000 0.850 354 K HN -0.064 nan 8.250 nan 0.000 0.503 355 F N 2.398 122.138 119.950 -0.350 0.000 2.518 355 F HA 0.153 4.682 4.527 0.003 0.000 0.359 355 F C -1.773 173.846 175.800 -0.301 0.000 1.118 355 F CA -2.904 54.844 58.000 -0.419 0.000 1.287 355 F CB -0.062 38.435 39.000 -0.837 0.000 1.132 355 F HN -0.092 nan 8.300 nan 0.000 0.587 356 P HA 0.107 nan 4.420 nan 0.000 0.268 356 P C -1.072 176.171 177.300 -0.096 0.000 1.208 356 P CA -0.243 62.766 63.100 -0.151 0.000 0.777 356 P CB 0.423 32.016 31.700 -0.178 0.000 0.875 357 A N 2.477 125.200 122.820 -0.162 0.000 2.492 357 A HA 0.382 4.704 4.320 0.003 0.000 0.254 357 A C 1.470 179.091 177.584 0.061 0.000 1.091 357 A CA 0.422 52.444 52.037 -0.024 0.000 0.768 357 A CB -0.411 18.490 19.000 -0.166 0.000 1.028 357 A HN 0.591 nan 8.150 nan 0.000 0.498 358 A N 2.674 125.604 122.820 0.183 0.000 1.930 358 A HA 0.171 4.493 4.320 0.003 0.000 0.215 358 A C 0.828 178.600 177.584 0.314 0.000 1.176 358 A CA 1.185 53.361 52.037 0.232 0.000 0.632 358 A CB -0.028 19.128 19.000 0.259 0.000 0.819 358 A HN 0.832 nan 8.150 nan 0.000 0.445 359 E N -1.562 118.867 120.200 0.382 0.000 2.408 359 E HA 0.567 4.919 4.350 0.003 0.000 0.275 359 E C -1.613 175.189 176.600 0.337 0.000 0.935 359 E CA -0.692 55.931 56.400 0.372 0.000 0.775 359 E CB 1.973 31.964 29.700 0.485 0.000 1.277 359 E HN 0.259 nan 8.360 nan 0.000 0.455 360 I N 1.598 122.367 120.570 0.333 0.000 2.336 360 I HA 0.304 4.476 4.170 0.003 0.000 0.292 360 I C -0.789 175.558 176.117 0.383 0.000 0.991 360 I CA -0.638 60.837 61.300 0.292 0.000 1.227 360 I CB 0.587 38.696 38.000 0.181 0.000 1.366 360 I HN 0.245 nan 8.210 nan 0.000 0.466 361 W N 5.511 126.793 121.300 -0.030 0.000 2.496 361 W HA 0.521 5.183 4.660 0.003 0.000 0.327 361 W C -0.563 175.858 176.519 -0.164 0.000 1.086 361 W CA -0.988 56.295 57.345 -0.105 0.000 1.222 361 W CB 1.197 30.582 29.460 -0.125 0.000 1.304 361 W HN -0.001 nan 8.180 nan 0.000 0.547 362 V N 5.855 125.763 119.914 -0.011 0.000 2.334 362 V HA 0.378 4.500 4.120 0.003 0.000 0.281 362 V C 0.025 176.002 176.094 -0.195 0.000 1.016 362 V CA -0.876 61.265 62.300 -0.265 0.000 0.832 362 V CB 0.724 32.382 31.823 -0.276 0.000 0.999 362 V HN 0.328 nan 8.190 nan 0.000 0.439 363 M N 3.344 122.830 119.600 -0.189 0.000 2.336 363 M HA 0.454 4.936 4.480 0.003 0.000 0.342 363 M C -0.438 175.803 176.300 -0.098 0.000 1.128 363 M CA -0.656 54.611 55.300 -0.055 0.000 1.016 363 M CB 1.525 34.193 32.600 0.113 0.000 1.665 363 M HN 0.538 nan 8.290 nan 0.000 0.445 364 D N 2.460 122.803 120.400 -0.095 0.000 2.365 364 D HA 0.134 4.776 4.640 0.003 0.000 0.237 364 D C 0.975 177.181 176.300 -0.156 0.000 1.190 364 D CA 0.086 54.013 54.000 -0.122 0.000 0.867 364 D CB 1.131 41.853 40.800 -0.130 0.000 1.050 364 D HN 0.756 nan 8.370 nan 0.000 0.491 365 T N 1.159 115.635 114.554 -0.131 0.000 3.072 365 T HA -0.045 4.307 4.350 0.003 0.000 0.266 365 T C 1.457 176.020 174.700 -0.229 0.000 1.127 365 T CA 0.711 62.713 62.100 -0.164 0.000 1.107 365 T CB 0.182 68.904 68.868 -0.244 0.000 0.910 365 T HN 0.309 nan 8.240 nan 0.000 0.513 366 K N 1.349 121.640 120.400 -0.182 0.000 2.098 366 K HA 0.008 4.330 4.320 0.003 0.000 0.203 366 K C 2.663 179.117 176.600 -0.242 0.000 1.051 366 K CA 1.601 57.786 56.287 -0.169 0.000 0.957 366 K CB -0.257 32.179 32.500 -0.106 0.000 0.738 366 K HN 0.552 nan 8.250 nan 0.000 0.447 367 T N -1.214 113.187 114.554 -0.254 0.000 3.081 367 T HA 0.104 4.456 4.350 0.003 0.000 0.255 367 T C 0.307 174.761 174.700 -0.411 0.000 1.113 367 T CA -0.093 61.847 62.100 -0.266 0.000 1.082 367 T CB -0.192 68.562 68.868 -0.191 0.000 0.939 367 T HN 0.128 nan 8.240 nan 0.000 0.506 368 K N 1.027 121.034 120.400 -0.655 0.000 3.117 368 K HA -0.131 4.191 4.320 0.003 0.000 0.269 368 K C -0.669 175.608 176.600 -0.540 0.000 1.098 368 K CA 0.440 56.003 56.287 -1.208 0.000 0.785 368 K CB -1.251 30.344 32.500 -1.509 0.000 1.242 368 K HN 0.503 nan 8.250 nan 0.000 0.491 369 Q N 0.258 119.896 119.800 -0.271 0.000 2.421 369 Q HA 0.329 4.671 4.340 0.003 0.000 0.280 369 Q C -0.516 175.443 176.000 -0.067 0.000 1.085 369 Q CA -0.898 54.839 55.803 -0.108 0.000 0.807 369 Q CB 2.076 30.736 28.738 -0.129 0.000 1.405 369 Q HN 0.252 nan 8.270 nan 0.000 0.419 370 R N 0.704 121.160 120.500 -0.072 0.000 2.491 370 R HA 0.190 4.532 4.340 0.003 0.000 0.283 370 R C 0.922 177.119 176.300 -0.171 0.000 1.072 370 R CA 0.195 56.211 56.100 -0.140 0.000 1.048 370 R CB 0.525 30.645 30.300 -0.300 0.000 0.983 370 R HN 0.567 nan 8.270 nan 0.000 0.450 371 V N 0.581 120.395 119.914 -0.167 0.000 3.379 371 V HA 0.512 4.634 4.120 0.003 0.000 0.249 371 V C 0.338 176.334 176.094 -0.162 0.000 1.184 371 V CA 0.733 62.941 62.300 -0.153 0.000 1.106 371 V CB 0.127 31.874 31.823 -0.126 0.000 0.826 371 V HN 0.719 nan 8.190 nan 0.000 0.465 372 A N 1.105 123.814 122.820 -0.185 0.000 2.610 372 A HA 0.906 5.228 4.320 0.003 0.000 0.291 372 A C -0.830 176.631 177.584 -0.205 0.000 1.086 372 A CA -0.829 51.107 52.037 -0.168 0.000 0.677 372 A CB 1.523 20.466 19.000 -0.095 0.000 1.278 372 A HN 0.678 nan 8.150 nan 0.000 0.414 373 R N 0.325 120.721 120.500 -0.174 0.000 2.584 373 R HA 0.788 5.130 4.340 0.003 0.000 0.276 373 R C -1.305 174.997 176.300 0.003 0.000 1.046 373 R CA -0.513 55.516 56.100 -0.119 0.000 0.906 373 R CB 1.161 31.239 30.300 -0.371 0.000 1.215 373 R HN 1.206 nan 8.270 nan 0.000 0.449 374 I N -2.060 118.571 120.570 0.101 0.000 3.074 374 I HA 0.639 4.811 4.170 0.003 0.000 0.310 374 I C -2.810 173.412 176.117 0.175 0.000 1.153 374 I CA -3.334 58.038 61.300 0.119 0.000 0.993 374 I CB 2.578 40.646 38.000 0.114 0.000 1.237 374 I HN 0.336 nan 8.210 nan 0.000 0.443 375 P HA 0.126 nan 4.420 nan 0.000 0.266 375 P C 0.532 177.954 177.300 0.204 0.000 1.195 375 P CA 0.149 63.361 63.100 0.186 0.000 0.768 375 P CB 0.768 32.562 31.700 0.155 0.000 0.838 376 G N 2.612 111.527 108.800 0.192 0.000 2.838 376 G HA2 -0.078 3.884 3.960 0.003 0.000 0.210 376 G HA3 -0.078 3.884 3.960 0.003 0.000 0.210 376 G C 0.371 175.328 174.900 0.095 0.000 1.153 376 G CA -0.246 44.955 45.100 0.168 0.000 0.778 376 G HN 0.519 nan 8.290 nan 0.000 0.539 377 R N 0.199 120.753 120.500 0.090 0.000 3.627 377 R HA -0.160 4.182 4.340 0.003 0.000 0.281 377 R C -0.145 176.141 176.300 -0.023 0.000 1.140 377 R CA 0.580 56.709 56.100 0.050 0.000 0.761 377 R CB -1.978 28.376 30.300 0.090 0.000 1.181 377 R HN 0.355 nan 8.270 nan 0.000 0.472 378 D N -2.816 117.551 120.400 -0.055 0.000 2.911 378 D HA -0.207 4.434 4.640 0.003 0.000 0.227 378 D C 0.342 176.522 176.300 -0.201 0.000 1.164 378 D CA 1.679 55.609 54.000 -0.116 0.000 0.782 378 D CB -1.045 39.699 40.800 -0.094 0.000 1.094 378 D HN 0.684 nan 8.370 nan 0.000 0.425 379 A N -0.389 122.242 122.820 -0.314 0.000 2.386 379 A HA 0.525 4.847 4.320 0.003 0.000 0.248 379 A C 1.378 178.508 177.584 -0.757 0.000 1.082 379 A CA -0.068 51.667 52.037 -0.502 0.000 0.789 379 A CB 0.550 19.208 19.000 -0.570 0.000 1.025 379 A HN 0.240 nan 8.150 nan 0.000 0.490 380 L N 0.171 121.120 121.223 -0.457 0.000 2.730 380 L HA 0.203 4.545 4.340 0.003 0.000 0.236 380 L C 0.522 177.495 176.870 0.171 0.000 1.061 380 L CA 0.423 55.173 54.840 -0.151 0.000 0.898 380 L CB 0.423 42.520 42.059 0.063 0.000 1.270 380 L HN 0.608 nan 8.230 nan 0.000 0.500 381 S N 0.294 116.138 115.700 0.240 0.000 2.595 381 S HA 0.801 5.273 4.470 0.003 0.000 0.281 381 S C -0.679 174.183 174.600 0.436 0.000 1.117 381 S CA -0.633 57.797 58.200 0.382 0.000 0.873 381 S CB 2.477 65.779 63.200 0.170 0.000 1.108 381 S HN 0.165 nan 8.310 nan 0.000 0.477 382 M N 0.038 119.813 119.600 0.292 0.000 2.664 382 M HA 0.850 5.332 4.480 0.003 0.000 0.279 382 M C -0.948 175.409 176.300 0.096 0.000 1.275 382 M CA -0.535 54.866 55.300 0.169 0.000 0.829 382 M CB 2.085 34.682 32.600 -0.005 0.000 1.727 382 M HN 0.514 nan 8.290 nan 0.000 0.459 383 T N 0.567 115.173 114.554 0.087 0.000 2.853 383 T HA 0.724 5.076 4.350 0.003 0.000 0.311 383 T C -1.882 172.920 174.700 0.168 0.000 1.307 383 T CA -0.661 61.510 62.100 0.119 0.000 1.019 383 T CB 1.694 70.647 68.868 0.141 0.000 1.264 383 T HN 0.621 nan 8.240 nan 0.000 0.497 384 I N 2.793 123.455 120.570 0.153 0.000 2.509 384 I HA 0.434 4.606 4.170 0.003 0.000 0.293 384 I C -0.470 175.637 176.117 -0.017 0.000 1.020 384 I CA -0.716 60.625 61.300 0.069 0.000 1.088 384 I CB 1.732 39.732 38.000 -0.000 0.000 1.267 384 I HN 0.761 nan 8.210 nan 0.000 0.430 385 D N 4.148 124.355 120.400 -0.322 0.000 2.349 385 D HA 0.248 4.890 4.640 0.003 0.000 0.232 385 D C 0.881 177.016 176.300 -0.275 0.000 1.071 385 D CA -0.317 53.335 54.000 -0.580 0.000 0.832 385 D CB 1.413 41.371 40.800 -1.404 0.000 1.086 385 D HN 0.272 nan 8.370 nan 0.000 0.504 386 Q N 2.107 121.804 119.800 -0.172 0.000 2.016 386 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 386 Q C 1.467 177.413 176.000 -0.090 0.000 0.978 386 Q CA 1.462 57.197 55.803 -0.113 0.000 0.833 386 Q CB -0.135 28.536 28.738 -0.111 0.000 0.895 386 Q HN 0.704 nan 8.270 nan 0.000 0.427 387 Q N 0.048 119.786 119.800 -0.102 0.000 2.230 387 Q HA -0.042 4.299 4.340 0.003 0.000 0.202 387 Q C 1.486 177.461 176.000 -0.043 0.000 0.963 387 Q CA 0.721 56.489 55.803 -0.059 0.000 0.866 387 Q CB 0.149 28.860 28.738 -0.045 0.000 0.931 387 Q HN 0.089 nan 8.270 nan 0.000 0.452 388 R N 0.356 120.803 120.500 -0.088 0.000 2.362 388 R HA 0.106 4.448 4.340 0.003 0.000 0.227 388 R C -0.405 175.871 176.300 -0.039 0.000 0.905 388 R CA -0.037 56.032 56.100 -0.052 0.000 1.067 388 R CB 0.312 30.577 30.300 -0.058 0.000 1.078 388 R HN 0.144 nan 8.270 nan 0.000 0.516 389 N N 0.773 119.456 118.700 -0.028 0.000 2.708 389 N HA -0.196 4.546 4.740 0.003 0.000 0.255 389 N C -1.200 174.289 175.510 -0.034 0.000 1.046 389 N CA 0.909 53.980 53.050 0.035 0.000 0.715 389 N CB -1.177 37.351 38.487 0.068 0.000 0.895 389 N HN 0.225 nan 8.380 nan 0.000 0.545 390 L N -0.212 120.948 121.223 -0.104 0.000 2.341 390 L HA 0.664 5.006 4.340 0.003 0.000 0.267 390 L C 0.313 177.165 176.870 -0.030 0.000 1.009 390 L CA -0.641 54.160 54.840 -0.066 0.000 0.819 390 L CB 2.212 44.199 42.059 -0.119 0.000 1.323 390 L HN 0.157 nan 8.230 nan 0.000 0.425 391 M N 3.137 122.766 119.600 0.049 0.000 2.326 391 M HA 0.567 5.049 4.480 0.003 0.000 0.306 391 M C -1.911 174.508 176.300 0.199 0.000 1.054 391 M CA -0.470 54.856 55.300 0.044 0.000 0.922 391 M CB 1.869 34.347 32.600 -0.204 0.000 1.632 391 M HN 0.460 nan 8.290 nan 0.000 0.436 392 L N 3.723 125.052 121.223 0.177 0.000 2.322 392 L HA 0.721 5.063 4.340 0.003 0.000 0.279 392 L C 0.103 177.074 176.870 0.168 0.000 1.036 392 L CA -0.691 54.219 54.840 0.117 0.000 0.807 392 L CB 1.895 43.900 42.059 -0.090 0.000 1.226 392 L HN 0.798 nan 8.230 nan 0.000 0.433 393 T N 0.473 115.166 114.554 0.232 0.000 2.916 393 T HA 0.781 5.132 4.350 0.003 0.000 0.292 393 T C -1.005 173.776 174.700 0.136 0.000 1.055 393 T CA -0.796 61.469 62.100 0.275 0.000 1.009 393 T CB 2.225 71.345 68.868 0.421 0.000 1.118 393 T HN 0.376 nan 8.240 nan 0.000 0.497 394 L N 1.909 123.187 121.223 0.092 0.000 2.493 394 L HA 0.603 4.945 4.340 0.003 0.000 0.265 394 L C -0.624 176.218 176.870 -0.045 0.000 0.954 394 L CA -0.364 54.481 54.840 0.007 0.000 0.844 394 L CB 2.125 44.186 42.059 0.004 0.000 1.302 394 L HN 0.879 nan 8.230 nan 0.000 0.405 395 D N 1.921 122.281 120.400 -0.066 0.000 2.363 395 D HA 0.405 5.047 4.640 0.003 0.000 0.214 395 D C 1.092 177.337 176.300 -0.091 0.000 1.093 395 D CA 0.526 54.469 54.000 -0.094 0.000 0.837 395 D CB 0.761 41.509 40.800 -0.087 0.000 0.948 395 D HN 0.957 nan 8.370 nan 0.000 0.507 396 G N -0.763 107.984 108.800 -0.087 0.000 2.339 396 G HA2 -0.181 3.780 3.960 0.003 0.000 0.209 396 G HA3 -0.181 3.780 3.960 0.003 0.000 0.209 396 G C 1.085 175.943 174.900 -0.069 0.000 1.015 396 G CA 0.064 45.106 45.100 -0.097 0.000 0.635 396 G HN 0.770 nan 8.290 nan 0.000 0.499 397 G N -0.289 108.477 108.800 -0.056 0.000 2.597 397 G HA2 0.352 4.314 3.960 0.003 0.000 0.196 397 G HA3 0.352 4.314 3.960 0.003 0.000 0.196 397 G C 0.138 175.010 174.900 -0.047 0.000 1.176 397 G CA 0.631 45.709 45.100 -0.037 0.000 0.747 397 G HN 0.480 nan 8.290 nan 0.000 0.821 398 N N 0.446 119.109 118.700 -0.061 0.000 2.269 398 N HA 0.543 5.285 4.740 0.003 0.000 0.304 398 N C -1.345 174.118 175.510 -0.079 0.000 1.072 398 N CA -0.257 52.747 53.050 -0.077 0.000 0.802 398 N CB 3.030 41.480 38.487 -0.062 0.000 1.348 398 N HN -0.136 nan 8.380 nan 0.000 0.484 399 V N 2.242 122.089 119.914 -0.111 0.000 2.384 399 V HA 0.323 4.445 4.120 0.003 0.000 0.287 399 V C -0.176 175.873 176.094 -0.075 0.000 1.020 399 V CA -0.876 61.368 62.300 -0.093 0.000 0.850 399 V CB 1.167 32.900 31.823 -0.149 0.000 0.987 399 V HN 0.537 nan 8.190 nan 0.000 0.436 400 N N 3.395 122.080 118.700 -0.024 0.000 2.456 400 N HA 0.503 5.245 4.740 0.003 0.000 0.288 400 N C -0.806 174.670 175.510 -0.058 0.000 1.059 400 N CA -0.332 52.676 53.050 -0.069 0.000 0.946 400 N CB 2.497 40.978 38.487 -0.010 0.000 1.150 400 N HN 0.372 nan 8.380 nan 0.000 0.479 401 V N 3.088 122.907 119.914 -0.159 0.000 2.370 401 V HA 0.378 4.500 4.120 0.003 0.000 0.283 401 V C -0.903 175.089 176.094 -0.171 0.000 1.023 401 V CA -0.587 61.677 62.300 -0.060 0.000 0.857 401 V CB 0.081 31.922 31.823 0.031 0.000 0.985 401 V HN 0.499 nan 8.190 nan 0.000 0.443 402 Y N 1.624 121.943 120.300 0.031 0.000 2.446 402 Y HA 0.478 5.029 4.550 0.003 0.000 0.345 402 Y C 0.061 175.962 175.900 0.001 0.000 0.984 402 Y CA -1.127 56.984 58.100 0.018 0.000 1.058 402 Y CB 1.649 40.109 38.460 -0.000 0.000 1.220 402 Y HN 0.680 nan 8.280 nan 0.000 0.455 403 D N 3.636 124.136 120.400 0.166 0.000 2.316 403 D HA 0.183 4.825 4.640 0.003 0.000 0.245 403 D C 0.169 176.507 176.300 0.062 0.000 1.171 403 D CA -0.204 53.851 54.000 0.091 0.000 0.856 403 D CB 0.533 41.376 40.800 0.072 0.000 1.090 403 D HN 0.579 nan 8.370 nan 0.000 0.476 404 I N 1.083 121.643 120.570 -0.016 0.000 3.816 404 I HA 0.198 4.370 4.170 0.003 0.000 0.334 404 I C 1.025 177.045 176.117 -0.161 0.000 1.551 404 I CA -0.460 60.787 61.300 -0.087 0.000 1.153 404 I CB 0.166 38.037 38.000 -0.215 0.000 1.197 404 I HN 0.218 nan 8.210 nan 0.000 0.439 405 S N 0.192 115.847 115.700 -0.075 0.000 2.447 405 S HA -0.078 4.394 4.470 0.003 0.000 0.233 405 S C 1.000 175.561 174.600 -0.065 0.000 1.006 405 S CA 0.412 58.575 58.200 -0.062 0.000 0.957 405 S CB -0.367 62.834 63.200 0.001 0.000 0.773 405 S HN 0.759 nan 8.310 nan 0.000 0.507 406 Q N 0.270 120.041 119.800 -0.049 0.000 2.416 406 Q HA 0.525 4.867 4.340 0.003 0.000 0.279 406 Q C -2.848 173.133 176.000 -0.031 0.000 1.101 406 Q CA -2.245 53.539 55.803 -0.031 0.000 0.830 406 Q CB 0.566 29.300 28.738 -0.007 0.000 1.402 406 Q HN -0.025 nan 8.270 nan 0.000 0.445 407 P HA -0.140 nan 4.420 nan 0.000 0.216 407 P C -0.175 177.123 177.300 -0.002 0.000 1.150 407 P CA 1.458 64.540 63.100 -0.030 0.000 0.837 407 P CB 0.283 31.955 31.700 -0.046 0.000 0.786 408 E N 0.456 120.660 120.200 0.007 0.000 2.152 408 E HA 0.163 4.515 4.350 0.003 0.000 0.285 408 E C -2.281 174.358 176.600 0.065 0.000 1.043 408 E CA -2.738 53.679 56.400 0.029 0.000 0.839 408 E CB 0.419 30.131 29.700 0.020 0.000 1.069 408 E HN 0.035 nan 8.360 nan 0.000 0.399 409 P HA 0.044 nan 4.420 nan 0.000 0.268 409 P C -1.204 176.220 177.300 0.208 0.000 1.205 409 P CA -0.085 63.090 63.100 0.124 0.000 0.771 409 P CB 0.527 32.234 31.700 0.011 0.000 0.858 410 K N 3.124 123.665 120.400 0.235 0.000 2.358 410 K HA 0.402 4.724 4.320 0.003 0.000 0.260 410 K C -1.251 175.455 176.600 0.177 0.000 0.956 410 K CA -0.935 55.465 56.287 0.188 0.000 0.834 410 K CB 0.314 32.873 32.500 0.098 0.000 1.102 410 K HN 0.219 nan 8.250 nan 0.000 0.431 411 L N 6.265 127.523 121.223 0.058 0.000 2.418 411 L HA 0.188 4.530 4.340 0.003 0.000 0.274 411 L C 0.009 176.786 176.870 -0.156 0.000 1.135 411 L CA 0.626 55.290 54.840 -0.293 0.000 0.870 411 L CB 0.135 42.018 42.059 -0.293 0.000 1.154 411 L HN 0.900 nan 8.230 nan 0.000 0.462 412 L N 4.945 126.068 121.223 -0.166 0.000 2.286 412 L HA 0.284 4.626 4.340 0.003 0.000 0.203 412 L C 0.784 177.612 176.870 -0.069 0.000 1.068 412 L CA 0.181 54.983 54.840 -0.063 0.000 0.811 412 L CB -0.247 41.812 42.059 0.001 0.000 0.989 412 L HN 0.778 nan 8.230 nan 0.000 0.467 413 R N -1.658 118.777 120.500 -0.108 0.000 2.774 413 R HA 0.426 4.768 4.340 0.003 0.000 0.279 413 R C -1.554 174.681 176.300 -0.108 0.000 1.022 413 R CA -0.726 55.325 56.100 -0.082 0.000 0.855 413 R CB 1.155 31.434 30.300 -0.034 0.000 1.279 413 R HN -0.316 nan 8.270 nan 0.000 0.485 414 T N 1.630 116.133 114.554 -0.084 0.000 2.861 414 T HA 0.502 4.854 4.350 0.003 0.000 0.287 414 T C -0.274 174.378 174.700 -0.080 0.000 1.003 414 T CA -0.654 61.394 62.100 -0.087 0.000 0.977 414 T CB 1.092 69.914 68.868 -0.077 0.000 0.996 414 T HN 0.383 nan 8.240 nan 0.000 0.448 415 I N 3.467 123.971 120.570 -0.110 0.000 2.306 415 I HA 0.244 4.416 4.170 0.003 0.000 0.288 415 I C 0.365 176.391 176.117 -0.152 0.000 1.036 415 I CA -0.731 60.477 61.300 -0.154 0.000 1.221 415 I CB 0.707 38.537 38.000 -0.283 0.000 1.385 415 I HN 0.417 nan 8.210 nan 0.000 0.472 416 E N 4.870 125.013 120.200 -0.095 0.000 2.313 416 E HA 0.255 4.607 4.350 0.003 0.000 0.276 416 E C 0.915 177.480 176.600 -0.058 0.000 1.031 416 E CA -0.059 56.300 56.400 -0.068 0.000 0.857 416 E CB 1.463 31.138 29.700 -0.042 0.000 1.040 416 E HN 0.873 nan 8.360 nan 0.000 0.408 417 G N 2.413 111.187 108.800 -0.043 0.000 2.221 417 G HA2 -0.323 3.639 3.960 0.003 0.000 0.265 417 G HA3 -0.323 3.639 3.960 0.003 0.000 0.265 417 G C 0.900 175.819 174.900 0.032 0.000 1.041 417 G CA 0.413 45.510 45.100 -0.005 0.000 0.807 417 G HN 0.609 nan 8.290 nan 0.000 0.502 418 A N -1.366 121.432 122.820 -0.036 0.000 2.066 418 A HA 0.679 5.001 4.320 0.003 0.000 0.218 418 A C 1.518 179.281 177.584 0.299 0.000 1.157 418 A CA 2.114 54.142 52.037 -0.016 0.000 0.670 418 A CB 0.039 18.834 19.000 -0.341 0.000 0.804 418 A HN 2.393 nan 8.150 nan 0.000 0.453 419 A N -1.822 121.107 122.820 0.182 0.000 2.601 419 A HA 0.604 4.926 4.320 0.003 0.000 0.291 419 A C 0.097 177.739 177.584 0.097 0.000 1.075 419 A CA -0.104 52.052 52.037 0.198 0.000 0.671 419 A CB 0.233 19.287 19.000 0.089 0.000 1.277 419 A HN 0.084 nan 8.150 nan 0.000 0.417 420 E N -0.195 120.056 120.200 0.086 0.000 2.140 420 E HA 0.309 4.661 4.350 0.003 0.000 0.191 420 E C 0.552 177.155 176.600 0.006 0.000 0.973 420 E CA 1.019 57.447 56.400 0.047 0.000 0.829 420 E CB 0.341 30.081 29.700 0.068 0.000 0.781 420 E HN 0.868 nan 8.360 nan 0.000 0.466 421 A N 1.246 124.058 122.820 -0.015 0.000 3.307 421 A HA 0.274 4.596 4.320 0.003 0.000 0.289 421 A C -0.745 176.779 177.584 -0.101 0.000 1.138 421 A CA -0.417 51.584 52.037 -0.059 0.000 0.860 421 A CB 0.951 19.938 19.000 -0.022 0.000 1.318 421 A HN 0.003 nan 8.150 nan 0.000 0.551 422 S N 0.778 116.415 115.700 -0.106 0.000 2.472 422 S HA 0.709 5.181 4.470 0.003 0.000 0.303 422 S C 0.190 174.691 174.600 -0.165 0.000 1.099 422 S CA -0.467 57.656 58.200 -0.128 0.000 1.077 422 S CB 0.682 63.834 63.200 -0.081 0.000 1.031 422 S HN 0.560 nan 8.310 nan 0.000 0.487 423 L N 3.882 124.977 121.223 -0.213 0.000 3.014 423 L HA 0.469 4.811 4.340 0.003 0.000 0.263 423 L C 0.265 177.051 176.870 -0.139 0.000 1.207 423 L CA -0.010 54.687 54.840 -0.238 0.000 1.017 423 L CB 0.309 42.083 42.059 -0.476 0.000 1.360 423 L HN 0.619 nan 8.230 nan 0.000 0.560 424 Q N 0.968 120.711 119.800 -0.094 0.000 2.281 424 Q HA 0.451 4.793 4.340 0.003 0.000 0.263 424 Q C -2.061 173.929 176.000 -0.016 0.000 0.989 424 Q CA -0.160 55.621 55.803 -0.036 0.000 0.852 424 Q CB 3.578 32.290 28.738 -0.043 0.000 1.337 424 Q HN -0.057 nan 8.270 nan 0.000 0.418 425 V N 3.647 123.563 119.914 0.004 0.000 2.823 425 V HA 0.642 4.763 4.120 0.003 0.000 0.312 425 V C -1.638 174.457 176.094 0.002 0.000 1.072 425 V CA -0.124 62.169 62.300 -0.010 0.000 0.937 425 V CB 2.367 34.154 31.823 -0.060 0.000 1.013 425 V HN 0.915 nan 8.190 nan 0.000 0.430 426 Q N 4.033 123.846 119.800 0.021 0.000 2.345 426 Q HA 0.507 4.849 4.340 0.003 0.000 0.275 426 Q C -1.698 174.360 176.000 0.097 0.000 1.063 426 Q CA -0.486 55.363 55.803 0.077 0.000 0.819 426 Q CB 3.003 31.808 28.738 0.112 0.000 1.356 426 Q HN 0.702 nan 8.270 nan 0.000 0.418 427 F N 0.725 120.758 119.950 0.139 0.000 2.382 427 F HA 0.126 4.655 4.527 0.004 0.000 0.331 427 F C 1.015 176.971 175.800 0.260 0.000 1.121 427 F CA -0.230 57.879 58.000 0.182 0.000 1.183 427 F CB 0.582 39.632 39.000 0.084 0.000 1.207 427 F HN 0.437 nan 8.300 nan 0.000 0.555 428 H N 3.751 123.124 119.070 0.504 0.000 2.964 428 H HA 0.092 4.650 4.556 0.003 0.000 0.328 428 H C -2.199 173.267 175.328 0.231 0.000 1.030 428 H CA -1.396 54.875 56.048 0.372 0.000 1.445 428 H CB 0.833 30.822 29.762 0.377 0.000 1.449 428 H HN 0.197 nan 8.280 nan 0.000 0.581 429 P HA -0.061 nan 4.420 nan 0.000 0.271 429 P C 0.665 178.095 177.300 0.217 0.000 1.216 429 P CA 0.071 63.259 63.100 0.146 0.000 0.776 429 P CB 0.838 32.558 31.700 0.033 0.000 0.881 430 V N -0.221 119.769 119.914 0.127 0.000 3.548 430 V HA 0.315 4.437 4.120 0.003 0.000 0.279 430 V C 1.723 177.851 176.094 0.057 0.000 1.446 430 V CA 1.239 63.599 62.300 0.100 0.000 1.023 430 V CB -0.350 31.520 31.823 0.078 0.000 0.820 430 V HN 0.494 nan 8.190 nan 0.000 0.438 431 G N 0.872 109.697 108.800 0.041 0.000 2.484 431 G HA2 0.393 4.355 3.960 0.003 0.000 0.218 431 G HA3 0.393 4.355 3.960 0.003 0.000 0.218 431 G C 1.084 175.999 174.900 0.026 0.000 1.130 431 G CA 0.843 45.958 45.100 0.024 0.000 0.784 431 G HN 1.616 nan 8.290 nan 0.000 0.543 432 G N 0.000 108.820 108.800 0.033 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.117 45.100 0.028 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925