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 2hjb_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.467 120.672 120.200 0.008 0.000 2.277 74 E HA 0.548 4.891 4.350 -0.012 0.000 0.266 74 E C -1.479 175.129 176.600 0.014 0.000 0.901 74 E CA -0.987 55.419 56.400 0.011 0.000 0.782 74 E CB 3.323 33.028 29.700 0.009 0.000 1.228 74 E HN -0.121 nan 8.360 nan 0.000 0.424 75 V N 2.337 122.263 119.914 0.020 0.000 2.638 75 V HA 0.199 4.311 4.120 -0.012 0.000 0.306 75 V C -0.788 175.327 176.094 0.036 0.000 1.052 75 V CA -0.923 61.392 62.300 0.025 0.000 0.885 75 V CB 1.807 33.645 31.823 0.024 0.000 0.999 75 V HN 0.516 nan 8.190 nan 0.000 0.424 76 L N 5.434 126.679 121.223 0.037 0.000 2.462 76 L HA 0.539 4.871 4.340 -0.012 0.000 0.272 76 L C 0.526 177.439 176.870 0.071 0.000 1.166 76 L CA 0.932 55.804 54.840 0.052 0.000 0.880 76 L CB 0.877 42.962 42.059 0.043 0.000 1.142 76 L HN 0.955 nan 8.230 nan 0.000 0.473 77 T N 2.059 116.688 114.554 0.125 0.000 2.885 77 T HA 0.906 5.249 4.350 -0.012 0.000 0.285 77 T C 0.095 174.908 174.700 0.189 0.000 1.019 77 T CA -0.209 61.978 62.100 0.146 0.000 1.010 77 T CB 1.647 70.639 68.868 0.207 0.000 1.022 77 T HN 0.796 nan 8.240 nan 0.000 0.466 78 G N -0.836 107.962 108.800 -0.002 0.000 3.107 78 G HA2 0.616 4.569 3.960 -0.012 0.000 0.232 78 G HA3 0.616 4.569 3.960 -0.012 0.000 0.232 78 G C 0.761 175.423 174.900 -0.397 0.000 1.339 78 G CA -0.576 44.487 45.100 -0.062 0.000 1.033 78 G HN 1.938 nan 8.290 nan 0.000 0.567 79 G N -1.469 107.200 108.800 -0.219 0.000 2.143 79 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.249 79 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.249 79 G C 0.327 175.092 174.900 -0.225 0.000 0.981 79 G CA 0.511 45.487 45.100 -0.207 0.000 0.665 79 G HN 0.781 nan 8.290 nan 0.000 0.528 80 H N 0.364 119.456 119.070 0.037 0.000 2.505 80 H HA 0.604 5.152 4.556 -0.012 0.000 0.355 80 H C 0.440 175.790 175.328 0.036 0.000 1.179 80 H CA 0.455 56.522 56.048 0.031 0.000 1.343 80 H CB 1.462 31.240 29.762 0.027 0.000 1.501 80 H HN 0.214 nan 8.280 nan 0.000 0.569 81 S N 0.383 116.184 115.700 0.167 0.000 2.687 81 S HA 0.207 4.670 4.470 -0.012 0.000 0.283 81 S C 0.186 174.831 174.600 0.075 0.000 1.170 81 S CA -0.908 57.352 58.200 0.101 0.000 1.008 81 S CB 1.565 64.807 63.200 0.070 0.000 1.026 81 S HN 0.300 nan 8.310 nan 0.000 0.541 82 V N 3.028 122.970 119.914 0.048 0.000 2.720 82 V HA -0.030 4.083 4.120 -0.012 0.000 0.307 82 V C 1.638 177.726 176.094 -0.010 0.000 1.071 82 V CA 0.737 63.040 62.300 0.006 0.000 1.199 82 V CB 0.695 32.513 31.823 -0.009 0.000 0.900 82 V HN 1.135 nan 8.190 nan 0.000 0.494 83 S N 3.358 119.040 115.700 -0.030 0.000 2.414 83 S HA 0.122 4.585 4.470 -0.012 0.000 0.227 83 S C 0.888 175.463 174.600 -0.041 0.000 1.022 83 S CA 0.448 58.629 58.200 -0.033 0.000 0.958 83 S CB 0.001 63.175 63.200 -0.042 0.000 0.797 83 S HN 1.091 nan 8.310 nan 0.000 0.493 84 A N 3.055 125.841 122.820 -0.057 0.000 2.303 84 A HA 0.706 5.019 4.320 -0.012 0.000 0.317 84 A C -2.548 174.995 177.584 -0.068 0.000 1.149 84 A CA -2.195 49.801 52.037 -0.067 0.000 0.822 84 A CB 0.174 19.122 19.000 -0.087 0.000 1.131 84 A HN 0.296 nan 8.150 nan 0.000 0.493 85 P HA 0.026 nan 4.420 nan 0.000 0.268 85 P C 0.302 177.542 177.300 -0.100 0.000 1.208 85 P CA 0.137 63.195 63.100 -0.069 0.000 0.777 85 P CB 0.493 32.162 31.700 -0.052 0.000 0.875 86 Q N 1.100 120.807 119.800 -0.157 0.000 2.152 86 Q HA -0.224 4.109 4.340 -0.012 0.000 0.206 86 Q C 1.808 177.710 176.000 -0.163 0.000 0.985 86 Q CA 1.670 57.270 55.803 -0.339 0.000 0.863 86 Q CB -0.114 28.291 28.738 -0.555 0.000 0.904 86 Q HN 0.606 nan 8.270 nan 0.000 0.422 87 E N 0.143 120.318 120.200 -0.042 0.000 2.401 87 E HA -0.176 4.167 4.350 -0.012 0.000 0.199 87 E C 0.690 177.392 176.600 0.170 0.000 1.023 87 E CA 0.905 57.356 56.400 0.085 0.000 0.859 87 E CB -0.165 29.571 29.700 0.061 0.000 0.780 87 E HN 0.326 nan 8.360 nan 0.000 0.523 88 N N 0.521 119.246 118.700 0.041 0.000 2.299 88 N HA 0.069 4.802 4.740 -0.012 0.000 0.187 88 N C -0.095 175.455 175.510 0.066 0.000 1.099 88 N CA 0.097 53.093 53.050 -0.090 0.000 0.867 88 N CB 0.365 38.739 38.487 -0.188 0.000 0.974 88 N HN 0.133 nan 8.380 nan 0.000 0.477 89 R N 0.788 121.377 120.500 0.149 0.000 2.368 89 R HA 0.522 4.854 4.340 -0.012 0.000 0.302 89 R C 0.072 176.421 176.300 0.082 0.000 1.002 89 R CA -0.465 55.654 56.100 0.030 0.000 0.929 89 R CB 1.498 31.763 30.300 -0.059 0.000 1.073 89 R HN 0.120 nan 8.270 nan 0.000 0.464 90 I N -1.521 118.952 120.570 -0.162 0.000 2.934 90 I HA 0.518 4.681 4.170 -0.012 0.000 0.306 90 I C -1.371 174.451 176.117 -0.491 0.000 1.110 90 I CA -1.315 59.859 61.300 -0.210 0.000 1.019 90 I CB 2.006 39.895 38.000 -0.186 0.000 1.227 90 I HN 0.424 nan 8.210 nan 0.000 0.434 91 Y N 3.180 123.484 120.300 0.006 0.000 2.326 91 Y HA 0.601 5.143 4.550 -0.013 0.000 0.331 91 Y C -0.483 175.418 175.900 0.001 0.000 0.962 91 Y CA -0.956 57.150 58.100 0.010 0.000 1.167 91 Y CB 2.094 40.546 38.460 -0.014 0.000 1.148 91 Y HN 0.276 nan 8.280 nan 0.000 0.463 92 V N 5.266 125.263 119.914 0.139 0.000 2.328 92 V HA 0.236 4.348 4.120 -0.012 0.000 0.278 92 V C -0.089 176.019 176.094 0.024 0.000 1.021 92 V CA -0.740 61.611 62.300 0.086 0.000 0.838 92 V CB 1.172 33.084 31.823 0.149 0.000 0.999 92 V HN 0.705 nan 8.190 nan 0.000 0.447 93 M N 4.931 124.515 119.600 -0.026 0.000 2.264 93 M HA 0.316 4.788 4.480 -0.012 0.000 0.340 93 M C -0.331 175.885 176.300 -0.140 0.000 1.420 93 M CA -0.202 55.041 55.300 -0.095 0.000 1.254 93 M CB -0.032 32.506 32.600 -0.104 0.000 1.575 93 M HN 0.566 nan 8.290 nan 0.000 0.452 94 D N 2.229 122.509 120.400 -0.200 0.000 2.347 94 D HA 0.164 4.797 4.640 -0.012 0.000 0.235 94 D C 0.835 177.040 176.300 -0.158 0.000 1.149 94 D CA 0.161 54.052 54.000 -0.181 0.000 0.850 94 D CB 1.033 41.671 40.800 -0.270 0.000 1.061 94 D HN 0.740 nan 8.370 nan 0.000 0.487 95 S N 2.095 117.716 115.700 -0.132 0.000 2.423 95 S HA -0.125 4.338 4.470 -0.012 0.000 0.231 95 S C 1.124 175.688 174.600 -0.060 0.000 1.014 95 S CA 0.353 58.483 58.200 -0.116 0.000 0.965 95 S CB -0.438 62.706 63.200 -0.093 0.000 0.785 95 S HN 0.500 nan 8.310 nan 0.000 0.495 96 V N 1.846 121.748 119.914 -0.021 0.000 5.830 96 V HA -0.235 3.877 4.120 -0.012 0.000 0.274 96 V C 0.821 176.932 176.094 0.029 0.000 0.632 96 V CA 0.943 63.258 62.300 0.025 0.000 0.594 96 V CB -2.921 28.926 31.823 0.040 0.000 0.249 96 V HN 0.597 nan 8.190 nan 0.000 0.697 97 F N 0.913 120.796 119.950 -0.112 0.000 2.154 97 F HA -0.211 4.309 4.527 -0.011 0.000 0.301 97 F C 2.081 177.799 175.800 -0.137 0.000 1.087 97 F CA 2.503 60.428 58.000 -0.126 0.000 1.274 97 F CB 0.060 38.986 39.000 -0.123 0.000 1.009 97 F HN 0.353 nan 8.300 nan 0.000 0.485 98 M N -1.007 118.519 119.600 -0.124 0.000 2.279 98 M HA -0.139 4.334 4.480 -0.012 0.000 0.264 98 M C 0.146 175.971 176.300 -0.792 0.000 1.062 98 M CA 1.512 56.573 55.300 -0.398 0.000 1.099 98 M CB -0.976 31.431 32.600 -0.322 0.000 1.394 98 M HN 0.123 nan 8.290 nan 0.000 0.426 99 H N -0.430 118.598 119.070 -0.071 0.000 2.439 99 H HA 0.197 4.746 4.556 -0.012 0.000 0.228 99 H C 0.601 175.898 175.328 -0.052 0.000 1.423 99 H CA -0.433 55.584 56.048 -0.050 0.000 1.386 99 H CB 0.349 30.102 29.762 -0.014 0.000 1.641 99 H HN 0.081 nan 8.280 nan 0.000 0.508 100 L N 2.151 123.337 121.223 -0.061 0.000 2.456 100 L HA -0.076 4.257 4.340 -0.012 0.000 0.224 100 L C 2.216 179.082 176.870 -0.007 0.000 1.148 100 L CA 1.647 56.406 54.840 -0.136 0.000 0.825 100 L CB -0.305 41.547 42.059 -0.344 0.000 0.937 100 L HN 0.449 nan 8.230 nan 0.000 0.450 101 T N -4.394 110.279 114.554 0.198 0.000 3.118 101 T HA -0.061 4.282 4.350 -0.012 0.000 0.260 101 T C 1.201 175.978 174.700 0.129 0.000 1.139 101 T CA 0.591 62.850 62.100 0.264 0.000 1.085 101 T CB -0.249 68.751 68.868 0.220 0.000 0.934 101 T HN 0.458 nan 8.240 nan 0.000 0.518 102 E N 1.982 122.233 120.200 0.084 0.000 3.167 102 E HA 0.222 4.564 4.350 -0.012 0.000 0.210 102 E C -0.049 176.562 176.600 0.019 0.000 1.004 102 E CA -0.365 56.071 56.400 0.059 0.000 1.256 102 E CB 0.476 30.215 29.700 0.066 0.000 1.193 102 E HN 0.643 nan 8.360 nan 0.000 0.448 103 S N 1.161 116.844 115.700 -0.028 0.000 2.580 103 S HA 0.320 4.783 4.470 -0.012 0.000 0.266 103 S C 0.251 174.802 174.600 -0.083 0.000 1.354 103 S CA -0.499 57.653 58.200 -0.080 0.000 1.008 103 S CB 1.196 64.314 63.200 -0.136 0.000 0.898 103 S HN 0.395 nan 8.310 nan 0.000 0.555 104 R N -0.894 119.521 120.500 -0.141 0.000 2.728 104 R HA 0.436 4.769 4.340 -0.012 0.000 0.274 104 R C -2.353 173.803 176.300 -0.240 0.000 1.032 104 R CA -0.874 55.132 56.100 -0.158 0.000 0.866 104 R CB 0.424 30.670 30.300 -0.090 0.000 1.263 104 R HN 0.502 nan 8.270 nan 0.000 0.475 105 V N 2.594 122.402 119.914 -0.177 0.000 2.370 105 V HA 0.354 4.467 4.120 -0.012 0.000 0.279 105 V C -0.305 175.772 176.094 -0.029 0.000 1.029 105 V CA -0.717 61.515 62.300 -0.113 0.000 0.870 105 V CB 0.888 32.682 31.823 -0.048 0.000 0.984 105 V HN 0.557 nan 8.190 nan 0.000 0.451 106 H N 3.192 122.285 119.070 0.038 0.000 2.527 106 H HA 0.530 5.079 4.556 -0.012 0.000 0.321 106 H C -0.349 174.867 175.328 -0.187 0.000 1.087 106 H CA -0.602 55.418 56.048 -0.046 0.000 1.337 106 H CB 1.807 31.707 29.762 0.229 0.000 1.440 106 H HN 0.398 nan 8.280 nan 0.000 0.490 107 V N 5.318 124.978 119.914 -0.424 0.000 2.398 107 V HA 0.268 4.381 4.120 -0.012 0.000 0.286 107 V C -0.560 175.122 176.094 -0.686 0.000 1.026 107 V CA -0.626 61.370 62.300 -0.507 0.000 0.868 107 V CB 0.545 32.097 31.823 -0.451 0.000 0.982 107 V HN 0.624 nan 8.190 nan 0.000 0.443 108 Y N 1.307 121.381 120.300 -0.377 0.000 2.536 108 Y HA 0.440 4.983 4.550 -0.012 0.000 0.347 108 Y C 0.021 175.812 175.900 -0.182 0.000 1.000 108 Y CA -0.887 57.070 58.100 -0.237 0.000 1.051 108 Y CB 1.923 40.309 38.460 -0.124 0.000 1.259 108 Y HN 0.569 nan 8.280 nan 0.000 0.468 109 D N 1.527 121.962 120.400 0.058 0.000 2.347 109 D HA 0.011 4.643 4.640 -0.012 0.000 0.235 109 D C 0.311 176.618 176.300 0.012 0.000 1.149 109 D CA -0.239 53.745 54.000 -0.025 0.000 0.850 109 D CB 0.679 41.434 40.800 -0.074 0.000 1.061 109 D HN 0.614 nan 8.370 nan 0.000 0.487 110 Y N 1.903 122.222 120.300 0.033 0.000 2.509 110 Y HA -0.068 4.475 4.550 -0.011 0.000 0.293 110 Y C 2.004 177.921 175.900 0.029 0.000 1.133 110 Y CA 1.266 59.377 58.100 0.019 0.000 1.283 110 Y CB -0.842 37.639 38.460 0.034 0.000 1.001 110 Y HN 0.298 nan 8.280 nan 0.000 0.555 111 T N -1.273 113.011 114.554 -0.450 0.000 2.951 111 T HA -0.112 4.230 4.350 -0.012 0.000 0.268 111 T C 1.125 175.770 174.700 -0.092 0.000 1.073 111 T CA 1.301 63.233 62.100 -0.280 0.000 1.134 111 T CB -0.473 68.178 68.868 -0.362 0.000 0.884 111 T HN 0.630 nan 8.240 nan 0.000 0.479 112 N N -0.307 118.353 118.700 -0.065 0.000 2.036 112 N HA 0.250 4.982 4.740 -0.012 0.000 0.228 112 N C 1.310 176.832 175.510 0.020 0.000 1.368 112 N CA 0.446 53.484 53.050 -0.021 0.000 0.846 112 N CB 0.072 38.541 38.487 -0.031 0.000 1.145 112 N HN 0.578 nan 8.380 nan 0.000 0.502 113 G N 0.837 109.670 108.800 0.054 0.000 2.157 113 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.248 113 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.248 113 G C -0.187 174.868 174.900 0.258 0.000 0.979 113 G CA 0.344 45.512 45.100 0.113 0.000 0.650 113 G HN 0.672 nan 8.290 nan 0.000 0.529 114 K N 0.137 120.638 120.400 0.168 0.000 2.412 114 K HA 0.442 4.754 4.320 -0.012 0.000 0.281 114 K C 0.085 176.739 176.600 0.089 0.000 1.027 114 K CA -0.789 55.575 56.287 0.129 0.000 0.989 114 K CB 0.041 32.560 32.500 0.032 0.000 0.935 114 K HN 0.097 nan 8.250 nan 0.000 0.475 115 F N 5.983 125.824 119.950 -0.183 0.000 2.506 115 F HA 0.085 4.605 4.527 -0.012 0.000 0.371 115 F C 0.391 175.993 175.800 -0.330 0.000 1.078 115 F CA 0.067 57.730 58.000 -0.562 0.000 1.195 115 F CB 0.453 39.161 39.000 -0.486 0.000 1.099 115 F HN 0.543 nan 8.300 nan 0.000 0.548 116 L N 5.001 125.805 121.223 -0.699 0.000 2.575 116 L HA 0.467 4.799 4.340 -0.012 0.000 0.228 116 L C 1.015 177.647 176.870 -0.397 0.000 1.075 116 L CA 0.380 54.982 54.840 -0.397 0.000 0.867 116 L CB -0.292 41.574 42.059 -0.321 0.000 1.097 116 L HN 0.849 nan 8.230 nan 0.000 0.485 117 G N 0.467 108.773 108.800 -0.824 0.000 2.343 117 G HA2 0.361 4.314 3.960 -0.012 0.000 0.289 117 G HA3 0.361 4.314 3.960 -0.012 0.000 0.289 117 G C -1.530 173.102 174.900 -0.445 0.000 1.295 117 G CA -0.326 44.540 45.100 -0.391 0.000 0.869 117 G HN -0.038 nan 8.290 nan 0.000 0.522 118 M N -1.768 117.793 119.600 -0.064 0.000 2.682 118 M HA 0.807 5.280 4.480 -0.012 0.000 0.272 118 M C -1.757 174.529 176.300 -0.024 0.000 1.232 118 M CA -1.108 54.211 55.300 0.031 0.000 0.849 118 M CB 2.220 34.998 32.600 0.295 0.000 1.695 118 M HN 0.711 nan 8.290 nan 0.000 0.481 119 V N 2.013 121.849 119.914 -0.129 0.000 2.443 119 V HA 0.568 4.681 4.120 -0.012 0.000 0.293 119 V C -2.351 173.562 176.094 -0.302 0.000 1.021 119 V CA -1.312 60.738 62.300 -0.417 0.000 0.848 119 V CB 1.917 33.294 31.823 -0.744 0.000 0.998 119 V HN 0.719 nan 8.190 nan 0.000 0.424 120 P HA 0.228 nan 4.420 nan 0.000 0.275 120 P C 0.193 177.468 177.300 -0.042 0.000 1.227 120 P CA 0.052 63.131 63.100 -0.034 0.000 0.781 120 P CB 1.102 32.863 31.700 0.102 0.000 0.906 121 T N -1.067 113.466 114.554 -0.036 0.000 3.393 121 T HA 0.541 4.883 4.350 -0.012 0.000 0.298 121 T C 0.680 175.339 174.700 -0.068 0.000 1.004 121 T CA 0.277 62.349 62.100 -0.047 0.000 0.956 121 T CB -0.492 68.318 68.868 -0.097 0.000 1.182 121 T HN 0.627 nan 8.240 nan 0.000 0.497 122 A N 1.808 124.614 122.820 -0.023 0.000 5.695 122 A HA -0.155 4.158 4.320 -0.012 0.000 0.297 122 A C -0.060 177.523 177.584 -0.001 0.000 1.947 122 A CA 0.642 52.655 52.037 -0.040 0.000 0.717 122 A CB -1.750 17.074 19.000 -0.293 0.000 1.252 122 A HN 1.057 nan 8.150 nan 0.000 0.378 123 F N 3.241 123.108 119.950 -0.139 0.000 2.471 123 F HA 0.420 4.940 4.527 -0.012 0.000 0.365 123 F C 1.393 177.163 175.800 -0.051 0.000 1.095 123 F CA 0.641 58.600 58.000 -0.069 0.000 1.174 123 F CB -0.327 38.652 39.000 -0.034 0.000 1.105 123 F HN 0.813 nan 8.300 nan 0.000 0.535 124 N N 4.083 122.436 118.700 -0.579 0.000 2.696 124 N HA -0.172 4.561 4.740 -0.012 0.000 0.256 124 N C 0.164 175.590 175.510 -0.140 0.000 1.031 124 N CA 0.237 53.022 53.050 -0.441 0.000 0.730 124 N CB -0.769 37.365 38.487 -0.588 0.000 0.894 124 N HN 0.955 nan 8.380 nan 0.000 0.544 125 G N 0.932 109.646 108.800 -0.142 0.000 2.484 125 G HA2 0.109 4.061 3.960 -0.012 0.000 0.235 125 G HA3 0.109 4.061 3.960 -0.012 0.000 0.235 125 G C -0.349 174.486 174.900 -0.108 0.000 1.282 125 G CA 0.012 45.059 45.100 -0.088 0.000 0.857 125 G HN 0.603 nan 8.290 nan 0.000 0.571 126 H N -0.754 118.186 119.070 -0.216 0.000 2.731 126 H HA 0.637 5.185 4.556 -0.013 0.000 0.368 126 H C -0.875 174.399 175.328 -0.090 0.000 1.168 126 H CA -0.661 55.282 56.048 -0.175 0.000 1.181 126 H CB 2.581 32.161 29.762 -0.304 0.000 1.743 126 H HN 0.419 nan 8.280 nan 0.000 0.547 127 V N 1.909 121.967 119.914 0.240 0.000 3.012 127 V HA 0.318 4.431 4.120 -0.012 0.000 0.307 127 V C -1.561 174.727 176.094 0.323 0.000 1.166 127 V CA -0.424 62.044 62.300 0.280 0.000 0.974 127 V CB 2.422 34.277 31.823 0.053 0.000 1.040 127 V HN 0.989 nan 8.190 nan 0.000 0.428 128 Q N 3.711 123.645 119.800 0.223 0.000 2.511 128 Q HA 0.799 5.131 4.340 -0.012 0.000 0.289 128 Q C -2.094 173.781 176.000 -0.208 0.000 1.021 128 Q CA -0.955 54.835 55.803 -0.021 0.000 0.785 128 Q CB 2.437 31.123 28.738 -0.088 0.000 1.472 128 Q HN 0.485 nan 8.270 nan 0.000 0.411 129 V N 1.750 121.466 119.914 -0.331 0.000 2.483 129 V HA 0.386 4.498 4.120 -0.012 0.000 0.295 129 V C 0.218 176.045 176.094 -0.445 0.000 1.035 129 V CA -0.518 61.477 62.300 -0.509 0.000 0.896 129 V CB 1.444 32.880 31.823 -0.646 0.000 0.986 129 V HN 0.913 nan 8.190 nan 0.000 0.447 130 S N 3.356 118.680 115.700 -0.628 0.000 2.563 130 S HA 0.031 4.494 4.470 -0.012 0.000 0.284 130 S C 0.967 175.449 174.600 -0.197 0.000 1.331 130 S CA -0.237 57.694 58.200 -0.448 0.000 1.047 130 S CB 0.247 63.151 63.200 -0.493 0.000 0.859 130 S HN 0.694 nan 8.310 nan 0.000 0.514 131 N N 2.127 120.785 118.700 -0.071 0.000 2.205 131 N HA -0.121 4.612 4.740 -0.012 0.000 0.186 131 N C 1.150 176.644 175.510 -0.027 0.000 1.015 131 N CA 1.544 54.571 53.050 -0.039 0.000 0.862 131 N CB -0.526 37.958 38.487 -0.004 0.000 0.986 131 N HN 0.934 nan 8.380 nan 0.000 0.429 132 D N -1.187 119.197 120.400 -0.026 0.000 2.355 132 D HA 0.074 4.706 4.640 -0.012 0.000 0.218 132 D C 1.226 177.538 176.300 0.020 0.000 1.004 132 D CA 0.783 54.783 54.000 0.001 0.000 0.880 132 D CB -0.426 40.376 40.800 0.004 0.000 0.911 132 D HN 0.213 nan 8.370 nan 0.000 0.528 133 G N 0.598 109.388 108.800 -0.017 0.000 2.179 133 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.260 133 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.260 133 G C 1.069 176.056 174.900 0.145 0.000 0.977 133 G CA 0.536 45.689 45.100 0.088 0.000 0.641 133 G HN 0.474 nan 8.290 nan 0.000 0.533 134 K N -0.724 119.690 120.400 0.024 0.000 2.323 134 K HA 0.155 4.467 4.320 -0.012 0.000 0.197 134 K C 0.718 177.317 176.600 -0.002 0.000 1.043 134 K CA 0.610 56.919 56.287 0.037 0.000 0.997 134 K CB 0.175 32.686 32.500 0.018 0.000 0.807 134 K HN 0.157 nan 8.250 nan 0.000 0.497 135 K N 0.813 121.137 120.400 -0.127 0.000 2.469 135 K HA 0.413 4.726 4.320 -0.012 0.000 0.254 135 K C -0.757 175.617 176.600 -0.376 0.000 0.939 135 K CA -0.551 55.626 56.287 -0.183 0.000 0.812 135 K CB 2.327 34.716 32.500 -0.184 0.000 1.301 135 K HN -0.091 nan 8.250 nan 0.000 0.433 136 I N 2.350 122.790 120.570 -0.216 0.000 2.359 136 I HA 0.325 4.487 4.170 -0.012 0.000 0.294 136 I C -0.540 175.541 176.117 -0.061 0.000 0.987 136 I CA -0.847 60.296 61.300 -0.262 0.000 1.225 136 I CB 0.740 38.643 38.000 -0.162 0.000 1.366 136 I HN 0.375 nan 8.210 nan 0.000 0.466 137 Y N 3.810 124.157 120.300 0.077 0.000 2.330 137 Y HA 0.491 5.033 4.550 -0.013 0.000 0.336 137 Y C 0.712 176.817 175.900 0.342 0.000 1.036 137 Y CA -0.926 57.310 58.100 0.227 0.000 1.125 137 Y CB 1.897 40.453 38.460 0.159 0.000 1.194 137 Y HN 0.511 nan 8.280 nan 0.000 0.469 138 T N 1.147 116.002 114.554 0.502 0.000 2.924 138 T HA 0.691 5.034 4.350 -0.012 0.000 0.291 138 T C -0.797 173.961 174.700 0.097 0.000 1.045 138 T CA -1.032 61.229 62.100 0.269 0.000 1.015 138 T CB 2.160 71.103 68.868 0.126 0.000 1.103 138 T HN 0.706 nan 8.240 nan 0.000 0.496 139 M N 2.066 121.486 119.600 -0.300 0.000 2.263 139 M HA 0.617 5.090 4.480 -0.012 0.000 0.295 139 M C -1.151 175.019 176.300 -0.217 0.000 1.028 139 M CA -0.113 54.943 55.300 -0.405 0.000 0.921 139 M CB 1.978 33.945 32.600 -1.055 0.000 1.601 139 M HN 1.022 nan 8.290 nan 0.000 0.440 140 T N 1.545 116.027 114.554 -0.121 0.000 2.731 140 T HA 0.645 4.988 4.350 -0.012 0.000 0.300 140 T C -1.499 173.116 174.700 -0.141 0.000 1.283 140 T CA -0.325 61.693 62.100 -0.136 0.000 1.005 140 T CB 2.200 70.942 68.868 -0.210 0.000 1.420 140 T HN 0.702 nan 8.240 nan 0.000 0.503 141 T N 2.020 116.473 114.554 -0.167 0.000 2.848 141 T HA 0.693 5.035 4.350 -0.012 0.000 0.285 141 T C -1.591 172.930 174.700 -0.298 0.000 0.995 141 T CA -0.229 61.785 62.100 -0.144 0.000 0.970 141 T CB 0.546 69.423 68.868 0.014 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.460 121.714 120.300 -0.077 0.000 2.549 142 Y HA 0.558 5.101 4.550 -0.012 0.000 0.339 142 Y C 0.847 176.598 175.900 -0.249 0.000 1.053 142 Y CA -1.045 57.019 58.100 -0.061 0.000 1.105 142 Y CB 1.543 39.987 38.460 -0.026 0.000 1.258 142 Y HN 0.575 nan 8.280 nan 0.000 0.478 143 H N 0.196 119.355 119.070 0.149 0.000 2.821 143 H HA 0.205 4.754 4.556 -0.012 0.000 0.373 143 H C 0.008 175.371 175.328 0.058 0.000 1.165 143 H CA -0.645 55.442 56.048 0.065 0.000 1.154 143 H CB 2.162 31.922 29.762 -0.003 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.884 121.173 120.200 0.148 0.000 2.114 144 E HA -0.175 4.168 4.350 -0.012 0.000 0.199 144 E C 0.612 177.251 176.600 0.065 0.000 1.008 144 E CA 1.144 57.587 56.400 0.072 0.000 0.810 144 E CB 0.284 30.012 29.700 0.045 0.000 0.739 144 E HN 0.228 nan 8.360 nan 0.000 0.456 145 R N -0.377 120.164 120.500 0.070 0.000 2.700 145 R HA 0.277 4.609 4.340 -0.012 0.000 0.399 145 R C 0.823 177.139 176.300 0.028 0.000 1.115 145 R CA -0.162 55.960 56.100 0.037 0.000 1.058 145 R CB 0.022 30.329 30.300 0.011 0.000 1.389 145 R HN 0.247 nan 8.270 nan 0.000 0.582 146 I N -0.804 119.812 120.570 0.076 0.000 4.701 146 I HA -0.485 3.678 4.170 -0.012 0.000 0.046 146 I C 1.417 177.470 176.117 -0.106 0.000 0.626 146 I CA 2.523 63.856 61.300 0.054 0.000 0.723 146 I CB -1.473 36.551 38.000 0.039 0.000 0.675 146 I HN 0.250 nan 8.210 nan 0.000 0.157 147 T N 0.248 114.724 114.554 -0.130 0.000 3.086 147 T HA 0.330 4.672 4.350 -0.012 0.000 0.250 147 T C 0.424 174.988 174.700 -0.226 0.000 1.074 147 T CA 0.349 62.323 62.100 -0.209 0.000 0.988 147 T CB -0.020 68.772 68.868 -0.126 0.000 0.988 147 T HN 0.758 nan 8.240 nan 0.000 0.530 148 R N -0.791 119.606 120.500 -0.173 0.000 2.766 148 R HA 0.655 4.988 4.340 -0.012 0.000 0.270 148 R C -0.153 176.125 176.300 -0.037 0.000 1.035 148 R CA -0.539 55.486 56.100 -0.126 0.000 0.911 148 R CB 0.438 30.696 30.300 -0.070 0.000 1.243 148 R HN 0.409 nan 8.270 nan 0.000 0.460 149 G N 0.895 109.700 108.800 0.007 0.000 2.710 149 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.668 149 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.668 149 G C -1.280 173.700 174.900 0.133 0.000 1.320 149 G CA -0.183 44.952 45.100 0.059 0.000 0.860 149 G HN 0.813 nan 8.290 nan 0.000 0.538 150 K N 0.014 120.474 120.400 0.099 0.000 2.401 150 K HA 0.403 4.715 4.320 -0.012 0.000 0.278 150 K C 0.947 177.589 176.600 0.071 0.000 1.018 150 K CA -0.193 56.144 56.287 0.084 0.000 0.981 150 K CB 0.406 32.925 32.500 0.032 0.000 0.933 150 K HN 0.711 nan 8.250 nan 0.000 0.477 151 R N 2.139 122.637 120.500 -0.004 0.000 2.390 151 R HA 0.162 4.495 4.340 -0.012 0.000 0.291 151 R C -1.145 175.063 176.300 -0.153 0.000 1.070 151 R CA -0.199 55.723 56.100 -0.297 0.000 1.014 151 R CB 0.870 31.015 30.300 -0.258 0.000 1.007 151 R HN 0.566 nan 8.270 nan 0.000 0.466 152 S N 3.521 119.137 115.700 -0.140 0.000 2.707 152 S HA 0.210 4.673 4.470 -0.012 0.000 0.312 152 S C -1.540 173.066 174.600 0.009 0.000 1.116 152 S CA -0.921 57.266 58.200 -0.021 0.000 1.078 152 S CB 1.392 64.620 63.200 0.047 0.000 0.997 152 S HN 0.583 nan 8.310 nan 0.000 0.477 153 D N 2.511 122.897 120.400 -0.023 0.000 2.210 153 D HA 0.563 5.195 4.640 -0.012 0.000 0.249 153 D C 0.005 176.325 176.300 0.033 0.000 1.078 153 D CA -0.160 53.833 54.000 -0.012 0.000 0.875 153 D CB 1.557 42.329 40.800 -0.047 0.000 1.175 153 D HN 0.385 nan 8.370 nan 0.000 0.440 154 V N -1.081 118.874 119.914 0.069 0.000 3.087 154 V HA 0.626 4.739 4.120 -0.012 0.000 0.306 154 V C -0.743 175.423 176.094 0.121 0.000 1.187 154 V CA -0.949 61.427 62.300 0.126 0.000 0.999 154 V CB 1.778 33.741 31.823 0.234 0.000 1.049 154 V HN 0.200 nan 8.190 nan 0.000 0.431 155 V N 2.264 122.275 119.914 0.162 0.000 2.472 155 V HA 0.560 4.672 4.120 -0.012 0.000 0.290 155 V C 0.037 176.300 176.094 0.281 0.000 1.037 155 V CA -0.221 62.208 62.300 0.214 0.000 0.908 155 V CB 1.495 33.451 31.823 0.221 0.000 0.985 155 V HN 1.049 nan 8.190 nan 0.000 0.454 156 E N 2.766 123.198 120.200 0.387 0.000 2.212 156 E HA 0.598 4.941 4.350 -0.012 0.000 0.268 156 E C -1.482 175.422 176.600 0.508 0.000 0.902 156 E CA -0.741 55.948 56.400 0.481 0.000 0.779 156 E CB 2.633 32.805 29.700 0.786 0.000 1.172 156 E HN 0.403 nan 8.360 nan 0.000 0.409 157 V N 2.599 122.687 119.914 0.289 0.000 2.370 157 V HA 0.345 4.458 4.120 -0.012 0.000 0.283 157 V C -1.033 175.126 176.094 0.108 0.000 1.023 157 V CA -0.723 61.755 62.300 0.297 0.000 0.857 157 V CB 0.284 32.207 31.823 0.168 0.000 0.985 157 V HN 0.594 nan 8.190 nan 0.000 0.443 158 W N 1.675 123.002 121.300 0.046 0.000 2.761 158 W HA 0.491 5.144 4.660 -0.012 0.000 0.340 158 W C -0.135 176.383 176.519 -0.000 0.000 1.072 158 W CA -0.928 56.435 57.345 0.030 0.000 1.215 158 W CB 1.156 30.675 29.460 0.098 0.000 1.420 158 W HN 0.552 nan 8.180 nan 0.000 0.519 159 D N 0.967 121.495 120.400 0.214 0.000 2.383 159 D HA 0.347 4.980 4.640 -0.012 0.000 0.252 159 D C 1.077 177.486 176.300 0.182 0.000 1.166 159 D CA 0.418 54.502 54.000 0.141 0.000 0.879 159 D CB 1.542 42.399 40.800 0.094 0.000 1.164 159 D HN 0.431 nan 8.370 nan 0.000 0.462 160 A N 3.663 126.567 122.820 0.141 0.000 1.969 160 A HA -0.146 4.167 4.320 -0.012 0.000 0.218 160 A C 1.633 179.330 177.584 0.188 0.000 1.169 160 A CA 1.246 53.395 52.037 0.187 0.000 0.635 160 A CB -0.140 19.005 19.000 0.241 0.000 0.810 160 A HN 0.649 nan 8.150 nan 0.000 0.445 161 D N -0.724 119.756 120.400 0.135 0.000 2.201 161 D HA 0.004 4.637 4.640 -0.012 0.000 0.209 161 D C 1.655 178.017 176.300 0.103 0.000 0.961 161 D CA 0.794 54.854 54.000 0.099 0.000 0.861 161 D CB -0.082 40.757 40.800 0.066 0.000 0.997 161 D HN 0.157 nan 8.370 nan 0.000 0.486 162 K N 0.496 120.964 120.400 0.114 0.000 2.400 162 K HA 0.163 4.475 4.320 -0.012 0.000 0.194 162 K C 0.614 177.319 176.600 0.175 0.000 1.033 162 K CA -0.125 56.234 56.287 0.121 0.000 1.021 162 K CB 0.444 33.000 32.500 0.094 0.000 0.808 162 K HN 0.186 nan 8.250 nan 0.000 0.505 163 L N 2.472 123.829 121.223 0.224 0.000 3.739 163 L HA -0.226 4.107 4.340 -0.012 0.000 0.442 163 L C -0.210 176.978 176.870 0.530 0.000 1.241 163 L CA 0.775 55.816 54.840 0.336 0.000 0.819 163 L CB -2.306 39.883 42.059 0.218 0.000 1.679 163 L HN 0.218 nan 8.230 nan 0.000 0.889 164 T N -3.156 111.663 114.554 0.442 0.000 2.887 164 T HA 0.578 4.920 4.350 -0.012 0.000 0.288 164 T C -0.438 174.192 174.700 -0.117 0.000 1.021 164 T CA -0.799 61.445 62.100 0.239 0.000 1.000 164 T CB 2.279 71.202 68.868 0.092 0.000 1.034 164 T HN 0.152 nan 8.240 nan 0.000 0.467 165 F N 1.909 121.297 119.950 -0.937 0.000 2.538 165 F HA 0.300 4.820 4.527 -0.013 0.000 0.371 165 F C 1.079 176.553 175.800 -0.544 0.000 1.087 165 F CA -0.035 57.164 58.000 -1.336 0.000 1.250 165 F CB 0.643 38.885 39.000 -1.264 0.000 1.110 165 F HN 0.821 nan 8.300 nan 0.000 0.570 166 E N 3.980 123.454 120.200 -1.210 0.000 2.288 166 E HA 0.110 4.452 4.350 -0.012 0.000 0.200 166 E C -0.496 175.472 176.600 -1.053 0.000 0.880 166 E CA 0.001 55.921 56.400 -0.800 0.000 0.971 166 E CB 0.469 29.939 29.700 -0.384 0.000 0.954 166 E HN 0.626 nan 8.360 nan 0.000 0.489 167 K N 0.642 120.298 120.400 -1.239 0.000 2.579 167 K HA 0.425 4.738 4.320 -0.012 0.000 0.284 167 K C -1.449 174.985 176.600 -0.277 0.000 0.990 167 K CA -0.846 55.022 56.287 -0.699 0.000 0.880 167 K CB 2.165 34.508 32.500 -0.262 0.000 1.488 167 K HN -0.091 nan 8.250 nan 0.000 0.425 168 E N 1.937 122.202 120.200 0.108 0.000 2.199 168 E HA 0.441 4.783 4.350 -0.012 0.000 0.269 168 E C -1.302 175.381 176.600 0.138 0.000 0.899 168 E CA -0.903 55.647 56.400 0.249 0.000 0.772 168 E CB 1.431 31.325 29.700 0.324 0.000 1.155 168 E HN 0.547 nan 8.360 nan 0.000 0.408 169 I N 3.329 123.983 120.570 0.140 0.000 2.389 169 I HA 0.202 4.365 4.170 -0.012 0.000 0.288 169 I C -0.291 175.892 176.117 0.111 0.000 0.999 169 I CA -0.750 60.615 61.300 0.109 0.000 1.129 169 I CB 1.962 40.023 38.000 0.102 0.000 1.288 169 I HN 0.443 nan 8.210 nan 0.000 0.444 170 S N 6.989 122.739 115.700 0.082 0.000 2.562 170 S HA 0.483 4.945 4.470 -0.012 0.000 0.281 170 S C -0.132 174.472 174.600 0.006 0.000 1.333 170 S CA -0.364 57.861 58.200 0.043 0.000 1.052 170 S CB 0.598 63.809 63.200 0.018 0.000 0.884 170 S HN 0.339 nan 8.310 nan 0.000 0.506 171 L N 3.481 124.664 121.223 -0.067 0.000 2.319 171 L HA 0.565 4.898 4.340 -0.012 0.000 0.267 171 L C -2.171 174.516 176.870 -0.305 0.000 1.011 171 L CA -2.616 52.077 54.840 -0.247 0.000 0.818 171 L CB 1.460 43.450 42.059 -0.116 0.000 1.316 171 L HN 0.384 nan 8.230 nan 0.000 0.432 172 P HA 0.132 nan 4.420 nan 0.000 0.272 172 P C -2.548 174.654 177.300 -0.162 0.000 1.223 172 P CA -1.495 61.436 63.100 -0.282 0.000 0.784 172 P CB -0.144 31.373 31.700 -0.305 0.000 0.923 173 P HA 0.087 nan 4.420 nan 0.000 0.226 173 P C 0.022 177.305 177.300 -0.028 0.000 1.783 173 P CA 0.251 63.315 63.100 -0.059 0.000 0.980 173 P CB -0.618 31.055 31.700 -0.044 0.000 1.967 174 K N 0.396 120.779 120.400 -0.028 0.000 2.702 174 K HA 0.162 4.475 4.320 -0.012 0.000 0.182 174 K C 0.107 176.719 176.600 0.020 0.000 1.167 174 K CA -0.762 55.532 56.287 0.012 0.000 1.128 174 K CB 0.021 32.533 32.500 0.020 0.000 0.838 174 K HN -0.023 nan 8.250 nan 0.000 0.491 175 R N 0.467 120.963 120.500 -0.006 0.000 2.590 175 R HA 0.210 4.543 4.340 -0.012 0.000 0.274 175 R C 0.076 176.374 176.300 -0.003 0.000 1.061 175 R CA -0.532 55.554 56.100 -0.023 0.000 1.081 175 R CB 0.480 30.739 30.300 -0.069 0.000 0.984 175 R HN 0.035 nan 8.270 nan 0.000 0.448 176 V N 3.229 123.127 119.914 -0.026 0.000 2.557 176 V HA -0.016 4.097 4.120 -0.012 0.000 0.301 176 V C -0.353 175.765 176.094 0.039 0.000 1.026 176 V CA 0.611 62.942 62.300 0.052 0.000 1.137 176 V CB 0.301 32.144 31.823 0.032 0.000 0.917 176 V HN 0.841 nan 8.190 nan 0.000 0.484 177 Q N 5.494 125.393 119.800 0.165 0.000 2.372 177 Q HA 0.703 5.036 4.340 -0.012 0.000 0.259 177 Q C 0.069 176.227 176.000 0.263 0.000 0.993 177 Q CA 0.060 55.993 55.803 0.215 0.000 0.854 177 Q CB 1.793 30.702 28.738 0.284 0.000 1.231 177 Q HN 1.062 nan 8.270 nan 0.000 0.462 178 G N 1.365 110.346 108.800 0.302 0.000 2.349 178 G HA2 0.260 4.213 3.960 -0.012 0.000 0.294 178 G HA3 0.260 4.213 3.960 -0.012 0.000 0.294 178 G C -1.244 173.817 174.900 0.268 0.000 1.380 178 G CA -1.042 44.244 45.100 0.309 0.000 0.811 178 G HN 0.411 nan 8.290 nan 0.000 0.519 179 L N 0.657 121.995 121.223 0.192 0.000 2.483 179 L HA 0.155 4.488 4.340 -0.012 0.000 0.275 179 L C 0.551 177.411 176.870 -0.017 0.000 1.220 179 L CA -0.502 54.321 54.840 -0.028 0.000 0.833 179 L CB 0.332 42.294 42.059 -0.161 0.000 1.102 179 L HN 0.467 nan 8.230 nan 0.000 0.490 180 N N 2.045 120.600 118.700 -0.243 0.000 3.210 180 N HA 0.053 4.786 4.740 -0.012 0.000 0.314 180 N C -0.684 174.797 175.510 -0.049 0.000 1.291 180 N CA 0.107 53.028 53.050 -0.215 0.000 1.202 180 N CB -0.223 38.072 38.487 -0.319 0.000 1.475 180 N HN 0.370 nan 8.380 nan 0.000 0.554 181 Y N 0.668 121.064 120.300 0.161 0.000 2.610 181 Y HA -0.075 4.468 4.550 -0.013 0.000 0.332 181 Y C 1.750 177.755 175.900 0.175 0.000 1.201 181 Y CA -0.261 57.957 58.100 0.198 0.000 1.465 181 Y CB 0.682 39.294 38.460 0.255 0.000 1.283 181 Y HN 0.187 nan 8.280 nan 0.000 0.563 182 D N 2.714 123.292 120.400 0.298 0.000 2.149 182 D HA -0.187 4.446 4.640 -0.012 0.000 0.194 182 D C 2.104 178.516 176.300 0.187 0.000 1.001 182 D CA 1.795 55.921 54.000 0.209 0.000 0.849 182 D CB -0.424 40.475 40.800 0.165 0.000 0.939 182 D HN 0.883 nan 8.370 nan 0.000 0.449 183 G N -0.245 108.663 108.800 0.179 0.000 2.776 183 G HA2 -0.035 3.918 3.960 -0.012 0.000 0.209 183 G HA3 -0.035 3.918 3.960 -0.012 0.000 0.209 183 G C 1.434 176.321 174.900 -0.021 0.000 1.145 183 G CA -0.067 45.073 45.100 0.068 0.000 0.791 183 G HN 0.264 nan 8.290 nan 0.000 0.530 184 L N -1.314 119.947 121.223 0.063 0.000 2.446 184 L HA 0.369 4.701 4.340 -0.012 0.000 0.219 184 L C 0.172 177.092 176.870 0.083 0.000 1.116 184 L CA 0.145 54.969 54.840 -0.027 0.000 0.844 184 L CB 0.252 42.344 42.059 0.054 0.000 0.970 184 L HN 0.162 nan 8.230 nan 0.000 0.457 185 F N 1.089 121.018 119.950 -0.036 0.000 3.034 185 F HA 0.477 4.997 4.527 -0.013 0.000 0.371 185 F C -0.343 175.454 175.800 -0.005 0.000 1.233 185 F CA -0.800 57.183 58.000 -0.028 0.000 1.134 185 F CB 0.398 39.426 39.000 0.048 0.000 1.495 185 F HN -0.234 nan 8.300 nan 0.000 0.563 186 R N 2.730 123.055 120.500 -0.291 0.000 3.045 186 R HA 0.605 4.938 4.340 -0.012 0.000 0.245 186 R C -1.137 174.982 176.300 -0.302 0.000 1.333 186 R CA -0.800 55.145 56.100 -0.258 0.000 1.036 186 R CB 1.949 32.151 30.300 -0.162 0.000 1.340 186 R HN 0.693 nan 8.270 nan 0.000 0.488 187 Q N -0.705 118.988 119.800 -0.178 0.000 2.462 187 Q HA 0.401 4.733 4.340 -0.012 0.000 0.285 187 Q C -0.867 175.108 176.000 -0.041 0.000 1.035 187 Q CA -0.909 54.824 55.803 -0.118 0.000 0.799 187 Q CB 1.648 30.347 28.738 -0.066 0.000 1.452 187 Q HN 0.620 nan 8.270 nan 0.000 0.404 188 T N -0.896 113.677 114.554 0.031 0.000 2.855 188 T HA 0.061 4.403 4.350 -0.012 0.000 0.314 188 T C 0.995 175.737 174.700 0.069 0.000 1.077 188 T CA 0.453 62.615 62.100 0.102 0.000 1.095 188 T CB 0.581 69.587 68.868 0.230 0.000 0.987 188 T HN 0.627 nan 8.240 nan 0.000 0.546 189 T N 1.293 115.892 114.554 0.075 0.000 2.833 189 T HA -0.114 4.229 4.350 -0.012 0.000 0.269 189 T C 1.557 176.285 174.700 0.046 0.000 1.054 189 T CA 1.540 63.674 62.100 0.056 0.000 1.135 189 T CB -0.520 68.385 68.868 0.063 0.000 0.869 189 T HN 0.928 nan 8.240 nan 0.000 0.466 190 D N 0.711 121.144 120.400 0.055 0.000 2.363 190 D HA 0.133 4.766 4.640 -0.012 0.000 0.226 190 D C 1.605 177.906 176.300 0.000 0.000 1.020 190 D CA 0.788 54.807 54.000 0.031 0.000 0.892 190 D CB -0.872 39.951 40.800 0.039 0.000 0.900 190 D HN 0.451 nan 8.370 nan 0.000 0.531 191 G N 0.571 109.374 108.800 0.005 0.000 2.184 191 G HA2 -0.411 3.541 3.960 -0.012 0.000 0.264 191 G HA3 -0.411 3.541 3.960 -0.012 0.000 0.264 191 G C 1.091 175.940 174.900 -0.084 0.000 0.975 191 G CA 0.603 45.698 45.100 -0.008 0.000 0.642 191 G HN 0.481 nan 8.290 nan 0.000 0.536 192 K N -1.129 119.159 120.400 -0.187 0.000 2.361 192 K HA 0.336 4.648 4.320 -0.012 0.000 0.196 192 K C 0.058 176.145 176.600 -0.856 0.000 1.039 192 K CA 0.464 56.450 56.287 -0.501 0.000 1.001 192 K CB 0.199 32.327 32.500 -0.620 0.000 0.795 192 K HN 0.401 nan 8.250 nan 0.000 0.495 193 F N 0.303 120.215 119.950 -0.062 0.000 2.556 193 F HA 0.399 4.918 4.527 -0.013 0.000 0.314 193 F C -0.113 175.587 175.800 -0.166 0.000 1.106 193 F CA -1.145 56.791 58.000 -0.107 0.000 0.911 193 F CB 1.336 40.290 39.000 -0.077 0.000 1.190 193 F HN -0.287 nan 8.300 nan 0.000 0.448 194 I N 3.571 124.107 120.570 -0.057 0.000 2.395 194 I HA 0.395 4.558 4.170 -0.012 0.000 0.289 194 I C -0.789 175.242 176.117 -0.143 0.000 1.023 194 I CA -0.669 60.513 61.300 -0.198 0.000 1.350 194 I CB 1.177 38.991 38.000 -0.310 0.000 1.409 194 I HN 0.229 nan 8.210 nan 0.000 0.507 195 V N 7.434 127.211 119.914 -0.229 0.000 2.407 195 V HA 0.460 4.572 4.120 -0.012 0.000 0.291 195 V C -0.325 175.635 176.094 -0.224 0.000 1.018 195 V CA -0.628 61.490 62.300 -0.302 0.000 0.842 195 V CB 1.386 32.859 31.823 -0.583 0.000 0.996 195 V HN 0.536 nan 8.190 nan 0.000 0.426 196 L N 2.171 123.326 121.223 -0.114 0.000 2.333 196 L HA 0.895 5.227 4.340 -0.012 0.000 0.263 196 L C -0.516 176.299 176.870 -0.090 0.000 1.014 196 L CA -0.987 53.853 54.840 -0.000 0.000 0.820 196 L CB 1.713 43.885 42.059 0.188 0.000 1.352 196 L HN 0.459 nan 8.230 nan 0.000 0.421 197 Q N 1.795 121.504 119.800 -0.151 0.000 2.288 197 Q HA 0.428 4.760 4.340 -0.012 0.000 0.258 197 Q C -1.146 174.781 176.000 -0.121 0.000 0.957 197 Q CA 0.270 55.926 55.803 -0.245 0.000 0.919 197 Q CB 0.740 29.139 28.738 -0.566 0.000 1.185 197 Q HN 0.721 nan 8.270 nan 0.000 0.408 198 N N 1.925 120.606 118.700 -0.033 0.000 2.466 198 N HA 0.780 5.512 4.740 -0.012 0.000 0.294 198 N C -1.511 174.081 175.510 0.137 0.000 1.129 198 N CA -0.362 52.718 53.050 0.051 0.000 0.931 198 N CB 1.920 40.454 38.487 0.079 0.000 1.193 198 N HN 0.613 nan 8.380 nan 0.000 0.500 199 A N -0.091 122.827 122.820 0.162 0.000 2.456 199 A HA 0.443 4.756 4.320 -0.012 0.000 0.288 199 A C 0.184 177.847 177.584 0.132 0.000 1.042 199 A CA -0.587 51.575 52.037 0.208 0.000 0.738 199 A CB 0.543 19.736 19.000 0.323 0.000 1.266 199 A HN 0.615 nan 8.150 nan 0.000 0.407 200 S N 1.641 117.402 115.700 0.102 0.000 2.520 200 S HA 0.218 4.680 4.470 -0.012 0.000 0.219 200 S C -0.604 174.032 174.600 0.059 0.000 1.028 200 S CA 0.599 58.842 58.200 0.071 0.000 0.921 200 S CB -0.364 62.869 63.200 0.055 0.000 0.844 200 S HN 0.613 nan 8.310 nan 0.000 0.495 201 P HA 0.526 nan 4.420 nan 0.000 0.291 201 P C 0.099 177.446 177.300 0.079 0.000 1.341 201 P CA -0.044 63.098 63.100 0.070 0.000 0.999 201 P CB 0.217 31.943 31.700 0.043 0.000 1.501 202 A N 1.593 124.454 122.820 0.068 0.000 2.546 202 A HA 0.356 4.669 4.320 -0.012 0.000 0.243 202 A C 0.764 178.417 177.584 0.115 0.000 1.063 202 A CA 0.390 52.471 52.037 0.075 0.000 0.757 202 A CB -0.349 18.686 19.000 0.058 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.503 203 T N 0.567 115.207 114.554 0.143 0.000 2.889 203 T HA 0.632 4.975 4.350 -0.012 0.000 0.291 203 T C 0.065 174.847 174.700 0.138 0.000 0.995 203 T CA 0.114 62.335 62.100 0.202 0.000 1.092 203 T CB 0.909 69.971 68.868 0.324 0.000 0.954 203 T HN 1.760 nan 8.240 nan 0.000 0.506 204 S N 2.034 117.807 115.700 0.121 0.000 2.596 204 S HA 0.661 5.124 4.470 -0.012 0.000 0.270 204 S C -1.102 173.537 174.600 0.066 0.000 1.155 204 S CA -1.162 57.093 58.200 0.092 0.000 0.827 204 S CB 0.937 64.192 63.200 0.092 0.000 1.130 204 S HN 0.777 nan 8.310 nan 0.000 0.467 205 I N 1.566 122.170 120.570 0.057 0.000 2.359 205 I HA 0.575 4.738 4.170 -0.012 0.000 0.294 205 I C 0.837 176.965 176.117 0.020 0.000 0.987 205 I CA -0.567 60.737 61.300 0.008 0.000 1.225 205 I CB 1.653 39.657 38.000 0.007 0.000 1.366 205 I HN 0.923 nan 8.210 nan 0.000 0.466 206 G N 6.890 115.703 108.800 0.022 0.000 2.367 206 G HA2 0.644 4.596 3.960 -0.012 0.000 0.314 206 G HA3 0.644 4.596 3.960 -0.012 0.000 0.314 206 G C -0.658 174.132 174.900 -0.184 0.000 1.130 206 G CA -0.364 44.746 45.100 0.017 0.000 0.864 206 G HN 0.335 nan 8.290 nan 0.000 0.486 207 I N 1.854 122.153 120.570 -0.453 0.000 2.436 207 I HA 0.344 4.506 4.170 -0.012 0.000 0.289 207 I C -0.445 175.446 176.117 -0.377 0.000 1.010 207 I CA -0.939 60.159 61.300 -0.336 0.000 1.098 207 I CB 1.460 39.274 38.000 -0.310 0.000 1.266 207 I HN 0.053 nan 8.210 nan 0.000 0.434 208 V N 4.977 124.828 119.914 -0.105 0.000 2.448 208 V HA 0.284 4.396 4.120 -0.012 0.000 0.295 208 V C -0.154 176.004 176.094 0.107 0.000 1.025 208 V CA -0.673 61.621 62.300 -0.010 0.000 0.859 208 V CB 2.236 34.077 31.823 0.031 0.000 0.988 208 V HN 0.646 nan 8.190 nan 0.000 0.431 209 D N 3.871 124.343 120.400 0.120 0.000 2.316 209 D HA 0.185 4.817 4.640 -0.012 0.000 0.245 209 D C 0.872 177.127 176.300 -0.075 0.000 1.171 209 D CA 0.004 54.056 54.000 0.085 0.000 0.856 209 D CB 2.053 42.940 40.800 0.146 0.000 1.090 209 D HN 0.247 nan 8.370 nan 0.000 0.476 210 V N 4.636 124.430 119.914 -0.201 0.000 2.307 210 V HA -0.216 3.896 4.120 -0.012 0.000 0.245 210 V C 2.469 178.494 176.094 -0.115 0.000 1.045 210 V CA 2.035 64.231 62.300 -0.174 0.000 1.024 210 V CB -0.697 31.008 31.823 -0.197 0.000 0.651 210 V HN 0.711 nan 8.190 nan 0.000 0.449 211 A N -0.041 122.694 122.820 -0.142 0.000 1.883 211 A HA -0.257 4.055 4.320 -0.012 0.000 0.217 211 A C 2.284 179.840 177.584 -0.047 0.000 1.186 211 A CA 2.123 54.109 52.037 -0.086 0.000 0.624 211 A CB -0.441 18.502 19.000 -0.096 0.000 0.822 211 A HN 0.551 nan 8.150 nan 0.000 0.444 212 K N -1.757 118.622 120.400 -0.035 0.000 2.217 212 K HA 0.134 4.446 4.320 -0.012 0.000 0.202 212 K C 1.052 177.653 176.600 0.001 0.000 1.051 212 K CA 0.526 56.810 56.287 -0.004 0.000 0.952 212 K CB -0.229 32.282 32.500 0.019 0.000 0.736 212 K HN 0.738 nan 8.250 nan 0.000 0.453 213 G N 2.529 111.325 108.800 -0.007 0.000 2.272 213 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.280 213 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.280 213 G C -0.826 174.096 174.900 0.037 0.000 1.067 213 G CA 0.261 45.364 45.100 0.005 0.000 0.902 213 G HN 0.274 nan 8.290 nan 0.000 0.500 214 D N -1.462 118.969 120.400 0.052 0.000 2.756 214 D HA 0.345 4.978 4.640 -0.012 0.000 0.226 214 D C -0.510 175.868 176.300 0.129 0.000 1.186 214 D CA -0.616 53.441 54.000 0.094 0.000 0.845 214 D CB 1.357 42.206 40.800 0.080 0.000 1.610 214 D HN 0.081 nan 8.370 nan 0.000 0.465 215 Y N 1.538 121.860 120.300 0.037 0.000 2.465 215 Y HA 0.155 4.698 4.550 -0.012 0.000 0.331 215 Y C 1.217 177.141 175.900 0.039 0.000 1.102 215 Y CA 0.488 58.611 58.100 0.038 0.000 1.358 215 Y CB 0.561 39.039 38.460 0.030 0.000 1.213 215 Y HN 0.168 nan 8.280 nan 0.000 0.525 216 V N 0.969 120.746 119.914 -0.228 0.000 3.451 216 V HA 0.436 4.549 4.120 -0.012 0.000 0.288 216 V C -0.609 175.387 176.094 -0.163 0.000 1.502 216 V CA 0.312 62.551 62.300 -0.102 0.000 1.026 216 V CB 0.497 32.303 31.823 -0.029 0.000 0.840 216 V HN 0.636 nan 8.190 nan 0.000 0.437 217 E N -0.005 119.980 120.200 -0.358 0.000 2.422 217 E HA 0.369 4.712 4.350 -0.012 0.000 0.289 217 E C -2.211 174.237 176.600 -0.253 0.000 0.985 217 E CA -0.220 56.046 56.400 -0.224 0.000 0.812 217 E CB 1.709 31.290 29.700 -0.199 0.000 1.226 217 E HN 0.224 nan 8.360 nan 0.000 0.419 218 D N 3.499 123.886 120.400 -0.022 0.000 2.381 218 D HA 0.300 4.933 4.640 -0.012 0.000 0.235 218 D C -0.737 175.586 176.300 0.039 0.000 1.068 218 D CA -0.428 53.616 54.000 0.073 0.000 0.832 218 D CB 1.669 42.577 40.800 0.180 0.000 1.101 218 D HN 0.259 nan 8.370 nan 0.000 0.515 219 V N 4.406 124.342 119.914 0.037 0.000 2.313 219 V HA 0.035 4.148 4.120 -0.012 0.000 0.252 219 V C 1.825 177.951 176.094 0.054 0.000 1.112 219 V CA -0.031 62.294 62.300 0.043 0.000 0.984 219 V CB 0.236 32.107 31.823 0.081 0.000 1.157 219 V HN 0.630 nan 8.190 nan 0.000 0.493 220 T N 0.676 115.256 114.554 0.043 0.000 3.055 220 T HA -0.028 4.314 4.350 -0.012 0.000 0.265 220 T C 1.873 176.595 174.700 0.036 0.000 1.111 220 T CA 0.834 62.961 62.100 0.045 0.000 1.118 220 T CB 0.083 68.973 68.868 0.038 0.000 0.909 220 T HN 0.611 nan 8.240 nan 0.000 0.501 221 A N 1.566 124.401 122.820 0.024 0.000 2.076 221 A HA 0.375 4.687 4.320 -0.012 0.000 0.220 221 A C 2.438 180.038 177.584 0.027 0.000 1.160 221 A CA 1.280 53.325 52.037 0.014 0.000 0.653 221 A CB -0.966 18.030 19.000 -0.006 0.000 0.801 221 A HN 0.739 nan 8.150 nan 0.000 0.455 222 A N -0.713 122.137 122.820 0.049 0.000 2.302 222 A HA 0.614 4.927 4.320 -0.012 0.000 0.219 222 A C 1.120 178.753 177.584 0.082 0.000 1.243 222 A CA 0.474 52.553 52.037 0.070 0.000 0.856 222 A CB -0.936 18.124 19.000 0.099 0.000 0.893 222 A HN 0.933 nan 8.150 nan 0.000 0.491 223 A N -0.972 121.889 122.820 0.067 0.000 2.540 223 A HA 0.437 4.750 4.320 -0.012 0.000 0.239 223 A C 1.641 179.264 177.584 0.066 0.000 1.061 223 A CA 0.643 52.723 52.037 0.072 0.000 0.758 223 A CB -0.506 18.525 19.000 0.052 0.000 0.991 223 A HN 1.948 nan 8.150 nan 0.000 0.502 224 G N 0.335 109.181 108.800 0.078 0.000 2.179 224 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.260 224 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.260 224 G C 0.347 175.295 174.900 0.081 0.000 0.977 224 G CA 0.404 45.538 45.100 0.056 0.000 0.641 224 G HN 1.203 nan 8.290 nan 0.000 0.533 225 c N -0.941 117.741 118.600 0.137 0.000 2.564 225 c HA 0.939 5.502 4.570 -0.012 0.000 0.381 225 c C 0.065 174.365 174.090 0.350 0.000 1.297 225 c CA -0.874 55.561 56.329 0.177 0.000 1.846 225 c CB 1.694 44.279 42.510 0.125 0.000 2.198 225 c HN 0.542 nan 8.230 nan 0.000 0.507 226 W N 1.054 122.365 121.300 0.019 0.000 3.624 226 W HA 0.468 5.120 4.660 -0.014 0.000 0.312 226 W C -0.619 175.915 176.519 0.025 0.000 1.203 226 W CA 0.247 57.602 57.345 0.017 0.000 1.225 226 W CB 1.619 31.076 29.460 -0.005 0.000 1.321 226 W HN 1.247 nan 8.180 nan 0.000 0.506 227 S N 1.779 117.191 115.700 -0.480 0.000 3.425 227 S HA -0.164 4.298 4.470 -0.012 0.000 0.815 227 S C -1.855 172.670 174.600 -0.124 0.000 1.102 227 S CA -0.299 57.691 58.200 -0.350 0.000 1.114 227 S CB -1.103 61.996 63.200 -0.167 0.000 0.716 227 S HN 0.903 nan 8.310 nan 0.000 0.321 228 V N 2.470 122.321 119.914 -0.105 0.000 2.444 228 V HA 0.636 4.749 4.120 -0.012 0.000 0.294 228 V C 0.053 176.149 176.094 0.004 0.000 1.022 228 V CA -0.502 61.748 62.300 -0.084 0.000 0.850 228 V CB 1.317 32.985 31.823 -0.258 0.000 0.992 228 V HN 0.772 nan 8.190 nan 0.000 0.426 229 I N 7.410 128.030 120.570 0.083 0.000 2.405 229 I HA 0.382 4.545 4.170 -0.012 0.000 0.280 229 I C -2.466 173.681 176.117 0.051 0.000 1.027 229 I CA -1.911 59.438 61.300 0.083 0.000 1.161 229 I CB 1.903 39.989 38.000 0.144 0.000 1.300 229 I HN 0.415 nan 8.210 nan 0.000 0.463 230 P HA 0.087 nan 4.420 nan 0.000 0.269 230 P C -1.025 176.231 177.300 -0.074 0.000 1.209 230 P CA -0.303 62.816 63.100 0.031 0.000 0.776 230 P CB 0.455 32.170 31.700 0.024 0.000 0.876 231 Q N 3.971 123.690 119.800 -0.135 0.000 2.390 231 Q HA 0.174 4.506 4.340 -0.012 0.000 0.249 231 Q C -1.661 174.374 176.000 0.059 0.000 0.996 231 Q CA -1.602 54.041 55.803 -0.267 0.000 0.899 231 Q CB 0.766 29.257 28.738 -0.411 0.000 1.216 231 Q HN 0.349 nan 8.270 nan 0.000 0.465 232 P HA -0.129 nan 4.420 nan 0.000 0.234 232 P C 0.370 177.760 177.300 0.149 0.000 1.167 232 P CA 0.954 64.147 63.100 0.155 0.000 0.763 232 P CB 0.232 32.025 31.700 0.156 0.000 0.835 233 N N -0.927 117.898 118.700 0.208 0.000 2.270 233 N HA 0.031 4.763 4.740 -0.012 0.000 0.198 233 N C 0.173 175.753 175.510 0.116 0.000 1.117 233 N CA 0.066 53.207 53.050 0.151 0.000 0.845 233 N CB 0.180 38.767 38.487 0.166 0.000 0.980 233 N HN 0.061 nan 8.380 nan 0.000 0.486 234 R N 0.300 120.862 120.500 0.103 0.000 2.673 234 R HA 0.315 4.648 4.340 -0.012 0.000 0.281 234 R C -1.927 174.413 176.300 0.067 0.000 0.991 234 R CA -1.494 54.649 56.100 0.071 0.000 0.896 234 R CB 2.311 32.644 30.300 0.055 0.000 1.201 234 R HN -0.106 nan 8.270 nan 0.000 0.457 235 P HA -0.172 nan 4.420 nan 0.000 0.216 235 P C -0.072 177.295 177.300 0.112 0.000 1.150 235 P CA 1.480 64.627 63.100 0.079 0.000 0.837 235 P CB 0.298 32.042 31.700 0.074 0.000 0.786 236 R N -1.835 118.729 120.500 0.106 0.000 2.533 236 R HA 0.524 4.857 4.340 -0.012 0.000 0.268 236 R C -0.822 175.523 176.300 0.075 0.000 1.303 236 R CA -0.335 55.854 56.100 0.148 0.000 1.429 236 R CB -0.131 30.294 30.300 0.209 0.000 1.361 236 R HN -0.205 nan 8.270 nan 0.000 0.745 237 S N 1.263 116.994 115.700 0.051 0.000 2.542 237 S HA 0.836 5.299 4.470 -0.012 0.000 0.293 237 S C -0.911 173.695 174.600 0.010 0.000 1.089 237 S CA -0.665 57.483 58.200 -0.088 0.000 0.961 237 S CB 1.266 64.395 63.200 -0.118 0.000 1.062 237 S HN 0.408 nan 8.310 nan 0.000 0.483 238 F N -0.922 118.956 119.950 -0.120 0.000 2.686 238 F HA 0.766 5.285 4.527 -0.013 0.000 0.311 238 F C -1.248 174.473 175.800 -0.132 0.000 1.128 238 F CA -1.377 56.538 58.000 -0.142 0.000 0.946 238 F CB 0.984 39.924 39.000 -0.100 0.000 1.336 238 F HN 0.366 nan 8.300 nan 0.000 0.457 239 M N 1.359 121.016 119.600 0.094 0.000 2.644 239 M HA 0.668 5.141 4.480 -0.012 0.000 0.316 239 M C -0.625 175.782 176.300 0.179 0.000 1.200 239 M CA -0.749 54.583 55.300 0.054 0.000 0.944 239 M CB 2.412 35.008 32.600 -0.008 0.000 1.691 239 M HN 0.858 nan 8.290 nan 0.000 0.471 240 T N 0.921 115.549 114.554 0.122 0.000 2.896 240 T HA 0.723 5.066 4.350 -0.012 0.000 0.297 240 T C -1.342 173.403 174.700 0.076 0.000 1.108 240 T CA -0.671 61.498 62.100 0.115 0.000 1.004 240 T CB 1.108 70.054 68.868 0.131 0.000 1.159 240 T HN 0.539 nan 8.240 nan 0.000 0.499 241 I N 2.807 123.424 120.570 0.078 0.000 2.331 241 I HA 0.410 4.573 4.170 -0.012 0.000 0.292 241 I C 0.177 176.352 176.117 0.097 0.000 0.998 241 I CA -0.648 60.689 61.300 0.062 0.000 1.267 241 I CB 0.852 38.865 38.000 0.021 0.000 1.386 241 I HN 0.584 nan 8.210 nan 0.000 0.476 242 c N 3.342 121.976 118.600 0.056 0.000 2.401 242 c HA 0.465 5.028 4.570 -0.012 0.000 0.356 242 c C 1.763 175.839 174.090 -0.022 0.000 1.192 242 c CA -0.536 55.810 56.329 0.028 0.000 2.028 242 c CB 1.280 43.791 42.510 0.001 0.000 2.344 242 c HN 0.986 nan 8.230 nan 0.000 0.525 243 G N 0.324 109.102 108.800 -0.036 0.000 2.744 243 G HA2 -0.100 3.853 3.960 -0.012 0.000 0.211 243 G HA3 -0.100 3.853 3.960 -0.012 0.000 0.211 243 G C 0.767 175.577 174.900 -0.150 0.000 1.143 243 G CA 0.879 45.931 45.100 -0.080 0.000 0.788 243 G HN 0.922 nan 8.290 nan 0.000 0.534 244 D N -0.726 119.579 120.400 -0.158 0.000 2.349 244 D HA 0.172 4.804 4.640 -0.012 0.000 0.224 244 D C 1.732 177.821 176.300 -0.352 0.000 1.029 244 D CA 0.531 54.409 54.000 -0.203 0.000 0.879 244 D CB -0.484 40.233 40.800 -0.137 0.000 0.906 244 D HN 0.372 nan 8.370 nan 0.000 0.528 245 G N -1.087 107.405 108.800 -0.514 0.000 2.157 245 G HA2 -0.120 3.833 3.960 -0.012 0.000 0.248 245 G HA3 -0.120 3.833 3.960 -0.012 0.000 0.248 245 G C 0.530 175.097 174.900 -0.556 0.000 0.979 245 G CA 0.050 44.504 45.100 -1.076 0.000 0.650 245 G HN 0.830 nan 8.290 nan 0.000 0.529 246 G N -1.037 107.615 108.800 -0.246 0.000 2.601 246 G HA2 0.755 4.708 3.960 -0.012 0.000 0.317 246 G HA3 0.755 4.708 3.960 -0.012 0.000 0.317 246 G C -0.344 174.540 174.900 -0.026 0.000 1.246 246 G CA -1.107 43.934 45.100 -0.097 0.000 1.012 246 G HN 0.633 nan 8.290 nan 0.000 0.494 247 L N 0.031 121.256 121.223 0.003 0.000 2.329 247 L HA 0.478 4.811 4.340 -0.012 0.000 0.279 247 L C -0.833 176.040 176.870 0.006 0.000 1.014 247 L CA -0.892 53.959 54.840 0.018 0.000 0.814 247 L CB 1.929 44.017 42.059 0.049 0.000 1.257 247 L HN 0.325 nan 8.230 nan 0.000 0.424 248 L N 2.294 123.519 121.223 0.002 0.000 2.282 248 L HA 0.492 4.825 4.340 -0.012 0.000 0.288 248 L C -0.144 176.690 176.870 -0.060 0.000 1.033 248 L CA 0.426 55.252 54.840 -0.023 0.000 0.807 248 L CB 1.623 43.674 42.059 -0.013 0.000 1.209 248 L HN 0.491 nan 8.230 nan 0.000 0.423 249 T N 6.425 120.919 114.554 -0.099 0.000 2.799 249 T HA 0.571 4.914 4.350 -0.012 0.000 0.286 249 T C -0.233 174.297 174.700 -0.283 0.000 0.973 249 T CA -0.237 61.752 62.100 -0.185 0.000 1.035 249 T CB 0.770 69.559 68.868 -0.132 0.000 0.932 249 T HN 0.335 nan 8.240 nan 0.000 0.469 250 I N 4.068 124.310 120.570 -0.546 0.000 2.406 250 I HA 0.359 4.522 4.170 -0.012 0.000 0.290 250 I C -0.293 175.448 176.117 -0.627 0.000 0.999 250 I CA -0.840 60.071 61.300 -0.648 0.000 1.124 250 I CB 1.663 39.073 38.000 -0.983 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.530 126.019 118.700 -0.351 0.000 2.446 251 N HA 0.471 5.203 4.740 -0.012 0.000 0.265 251 N C -0.560 174.833 175.510 -0.195 0.000 0.975 251 N CA -0.493 52.414 53.050 -0.239 0.000 0.928 251 N CB 2.503 40.903 38.487 -0.146 0.000 1.160 251 N HN 0.433 nan 8.380 nan 0.000 0.495 252 L N 0.849 121.966 121.223 -0.176 0.000 2.395 252 L HA 0.442 4.775 4.340 -0.012 0.000 0.269 252 L C 1.581 178.378 176.870 -0.121 0.000 1.133 252 L CA -0.660 54.071 54.840 -0.183 0.000 0.812 252 L CB 0.674 42.562 42.059 -0.285 0.000 1.125 252 L HN 0.431 nan 8.230 nan 0.000 0.452 253 G N 0.743 109.472 108.800 -0.117 0.000 2.616 253 G HA2 0.122 4.074 3.960 -0.012 0.000 0.268 253 G HA3 0.122 4.074 3.960 -0.012 0.000 0.268 253 G C 0.419 175.318 174.900 -0.001 0.000 1.213 253 G CA -0.361 44.710 45.100 -0.050 0.000 0.926 253 G HN 0.819 nan 8.290 nan 0.000 0.523 254 E N -0.386 119.855 120.200 0.069 0.000 2.409 254 E HA -0.097 4.246 4.350 -0.012 0.000 0.198 254 E C 1.443 178.183 176.600 0.233 0.000 1.024 254 E CA 1.074 57.575 56.400 0.169 0.000 0.861 254 E CB 0.235 30.000 29.700 0.108 0.000 0.788 254 E HN 0.611 nan 8.360 nan 0.000 0.521 255 D N -1.302 119.166 120.400 0.114 0.000 2.340 255 D HA 0.025 4.657 4.640 -0.012 0.000 0.220 255 D C 1.278 177.604 176.300 0.043 0.000 1.039 255 D CA 0.717 54.780 54.000 0.106 0.000 0.866 255 D CB 0.211 41.033 40.800 0.038 0.000 0.913 255 D HN 0.144 nan 8.370 nan 0.000 0.523 256 G N 0.224 108.902 108.800 -0.203 0.000 2.157 256 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.248 256 G HA3 -0.276 3.676 3.960 -0.012 0.000 0.248 256 G C 0.175 174.832 174.900 -0.404 0.000 0.979 256 G CA 0.189 44.844 45.100 -0.740 0.000 0.650 256 G HN 0.454 nan 8.290 nan 0.000 0.529 257 K N -0.197 120.071 120.400 -0.220 0.000 2.109 257 K HA 0.603 4.916 4.320 -0.012 0.000 0.243 257 K C 0.455 176.967 176.600 -0.146 0.000 1.006 257 K CA -0.818 55.379 56.287 -0.150 0.000 0.917 257 K CB 1.932 34.380 32.500 -0.085 0.000 1.081 257 K HN 0.002 nan 8.250 nan 0.000 0.468 258 V N 2.386 122.233 119.914 -0.112 0.000 2.446 258 V HA -0.011 4.102 4.120 -0.012 0.000 0.276 258 V C 1.002 177.041 176.094 -0.091 0.000 1.030 258 V CA 0.372 62.605 62.300 -0.111 0.000 1.033 258 V CB 0.435 32.203 31.823 -0.092 0.000 0.993 258 V HN 0.975 nan 8.190 nan 0.000 0.477 259 A N 4.577 127.340 122.820 -0.096 0.000 1.911 259 A HA 0.304 4.616 4.320 -0.012 0.000 0.212 259 A C 1.049 178.593 177.584 -0.066 0.000 1.189 259 A CA 0.971 52.967 52.037 -0.070 0.000 0.639 259 A CB 0.111 19.073 19.000 -0.062 0.000 0.839 259 A HN 0.976 nan 8.150 nan 0.000 0.449 260 S N -1.394 114.255 115.700 -0.086 0.000 2.588 260 S HA 0.586 5.049 4.470 -0.012 0.000 0.269 260 S C -1.050 173.486 174.600 -0.107 0.000 1.157 260 S CA -0.467 57.686 58.200 -0.079 0.000 0.824 260 S CB 1.213 64.375 63.200 -0.063 0.000 1.126 260 S HN 0.786 nan 8.310 nan 0.000 0.464 261 Q N -0.133 119.613 119.800 -0.090 0.000 2.511 261 Q HA 0.827 5.160 4.340 -0.012 0.000 0.289 261 Q C -1.448 174.509 176.000 -0.073 0.000 1.021 261 Q CA -0.968 54.773 55.803 -0.104 0.000 0.785 261 Q CB 2.010 30.689 28.738 -0.098 0.000 1.472 261 Q HN 1.201 nan 8.270 nan 0.000 0.411 262 S N 0.353 116.010 115.700 -0.072 0.000 2.550 262 S HA 0.673 5.135 4.470 -0.012 0.000 0.270 262 S C -1.379 173.198 174.600 -0.038 0.000 1.145 262 S CA -1.005 57.168 58.200 -0.045 0.000 0.852 262 S CB 2.318 65.499 63.200 -0.032 0.000 1.119 262 S HN 0.786 nan 8.310 nan 0.000 0.465 263 R N 1.259 121.744 120.500 -0.024 0.000 2.494 263 R HA 0.606 4.939 4.340 -0.012 0.000 0.305 263 R C 0.251 176.547 176.300 -0.007 0.000 0.959 263 R CA -0.338 55.750 56.100 -0.019 0.000 0.864 263 R CB 1.761 32.047 30.300 -0.023 0.000 1.159 263 R HN 0.996 nan 8.270 nan 0.000 0.446 264 S N 2.863 118.565 115.700 0.003 0.000 2.608 264 S HA 0.197 4.660 4.470 -0.012 0.000 0.261 264 S C 0.026 174.627 174.600 0.002 0.000 1.314 264 S CA -0.539 57.671 58.200 0.017 0.000 0.992 264 S CB 0.865 64.089 63.200 0.041 0.000 0.935 264 S HN 0.560 nan 8.310 nan 0.000 0.564 265 K N 0.417 120.824 120.400 0.012 0.000 2.187 265 K HA 0.075 4.387 4.320 -0.012 0.000 0.247 265 K C 0.421 177.010 176.600 -0.017 0.000 1.019 265 K CA -0.271 56.015 56.287 -0.001 0.000 0.893 265 K CB 0.146 32.655 32.500 0.015 0.000 1.025 265 K HN 0.682 nan 8.250 nan 0.000 0.500 266 Q N 1.843 121.614 119.800 -0.048 0.000 2.247 266 Q HA -0.106 4.227 4.340 -0.012 0.000 0.288 266 Q C 0.605 176.575 176.000 -0.049 0.000 1.079 266 Q CA 0.245 55.986 55.803 -0.104 0.000 0.932 266 Q CB 0.583 29.241 28.738 -0.133 0.000 1.133 266 Q HN 0.574 nan 8.270 nan 0.000 0.377 267 M N 5.243 124.810 119.600 -0.056 0.000 2.299 267 M HA 0.140 4.613 4.480 -0.012 0.000 0.264 267 M C -0.541 175.771 176.300 0.020 0.000 1.095 267 M CA 0.811 56.159 55.300 0.080 0.000 1.165 267 M CB 0.511 33.211 32.600 0.167 0.000 1.349 267 M HN 0.605 nan 8.290 nan 0.000 0.446 268 F N -1.678 118.073 119.950 -0.332 0.000 2.613 268 F HA 0.615 5.132 4.527 -0.017 0.000 0.314 268 F C -0.621 175.024 175.800 -0.258 0.000 1.075 268 F CA -1.350 56.337 58.000 -0.522 0.000 0.945 268 F CB 1.011 39.415 39.000 -0.992 0.000 1.310 268 F HN -0.249 nan 8.300 nan 0.000 0.467 269 S N 1.777 117.378 115.700 -0.166 0.000 2.448 269 S HA 0.286 4.748 4.470 -0.012 0.000 0.279 269 S C 0.777 175.300 174.600 -0.127 0.000 1.195 269 S CA -0.562 57.534 58.200 -0.172 0.000 1.051 269 S CB 0.744 63.927 63.200 -0.028 0.000 0.948 269 S HN 0.640 nan 8.310 nan 0.000 0.493 270 V N 5.620 125.344 119.914 -0.316 0.000 2.332 270 V HA -0.145 3.968 4.120 -0.012 0.000 0.248 270 V C 2.982 179.029 176.094 -0.079 0.000 1.055 270 V CA 2.558 64.771 62.300 -0.145 0.000 1.038 270 V CB -1.315 30.372 31.823 -0.225 0.000 0.651 270 V HN 0.940 nan 8.190 nan 0.000 0.450 271 K N -0.529 119.818 120.400 -0.088 0.000 2.076 271 K HA -0.174 4.138 4.320 -0.012 0.000 0.204 271 K C 1.762 178.351 176.600 -0.020 0.000 1.051 271 K CA 1.734 57.982 56.287 -0.064 0.000 0.949 271 K CB -0.589 31.876 32.500 -0.059 0.000 0.726 271 K HN 0.590 nan 8.250 nan 0.000 0.443 272 D N -0.439 119.967 120.400 0.009 0.000 2.301 272 D HA 0.044 4.676 4.640 -0.012 0.000 0.206 272 D C -0.188 176.213 176.300 0.169 0.000 0.979 272 D CA 0.725 54.757 54.000 0.053 0.000 0.874 272 D CB 0.576 41.391 40.800 0.025 0.000 0.968 272 D HN 0.448 nan 8.370 nan 0.000 0.510 273 D N 0.059 120.566 120.400 0.178 0.000 3.118 273 D HA 0.127 4.760 4.640 -0.012 0.000 0.286 273 D C -2.720 173.637 176.300 0.094 0.000 1.255 273 D CA -1.575 52.595 54.000 0.283 0.000 0.748 273 D CB 1.076 42.087 40.800 0.351 0.000 1.332 273 D HN -0.111 nan 8.370 nan 0.000 0.575 274 P HA 0.151 nan 4.420 nan 0.000 0.268 274 P C 0.434 177.432 177.300 -0.504 0.000 1.204 274 P CA -0.243 62.638 63.100 -0.365 0.000 0.768 274 P CB 0.752 31.979 31.700 -0.789 0.000 0.842 275 I N -0.702 119.428 120.570 -0.733 0.000 2.577 275 I HA 0.434 4.597 4.170 -0.012 0.000 0.300 275 I C 0.053 176.012 176.117 -0.263 0.000 0.990 275 I CA -1.055 59.947 61.300 -0.496 0.000 1.283 275 I CB 0.285 37.800 38.000 -0.808 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.538 123.499 119.950 0.017 0.000 2.471 276 F HA 0.212 4.729 4.527 -0.016 0.000 0.353 276 F C 1.537 177.389 175.800 0.087 0.000 1.113 276 F CA -0.269 57.785 58.000 0.090 0.000 1.262 276 F CB 0.785 39.862 39.000 0.128 0.000 1.146 276 F HN 0.528 nan 8.300 nan 0.000 0.578 277 I N 0.341 121.058 120.570 0.245 0.000 2.761 277 I HA 0.148 4.310 4.170 -0.012 0.000 0.261 277 I C 1.077 177.411 176.117 0.362 0.000 1.198 277 I CA 0.184 61.608 61.300 0.207 0.000 1.482 277 I CB -0.644 37.415 38.000 0.098 0.000 1.100 277 I HN 0.437 nan 8.210 nan 0.000 0.445 278 A N 4.429 127.466 122.820 0.363 0.000 2.484 278 A HA 0.391 4.704 4.320 -0.012 0.000 0.268 278 A C -2.234 175.471 177.584 0.202 0.000 1.114 278 A CA -1.045 51.169 52.037 0.295 0.000 0.780 278 A CB -0.771 18.395 19.000 0.275 0.000 1.061 278 A HN 0.260 nan 8.150 nan 0.000 0.505 279 P HA 0.393 nan 4.420 nan 0.000 0.281 279 P C -0.601 176.614 177.300 -0.140 0.000 1.249 279 P CA -0.343 62.602 63.100 -0.258 0.000 0.810 279 P CB 1.488 33.066 31.700 -0.203 0.000 1.008 280 A N 3.380 126.083 122.820 -0.195 0.000 2.478 280 A HA 0.407 4.719 4.320 -0.012 0.000 0.327 280 A C -0.483 177.102 177.584 0.003 0.000 1.431 280 A CA -0.459 51.566 52.037 -0.019 0.000 1.014 280 A CB -0.752 18.284 19.000 0.060 0.000 1.143 280 A HN 0.512 nan 8.150 nan 0.000 0.532 281 L N 2.513 123.752 121.223 0.027 0.000 2.272 281 L HA 0.550 4.883 4.340 -0.012 0.000 0.289 281 L C -0.450 176.469 176.870 0.081 0.000 1.032 281 L CA -0.042 54.829 54.840 0.051 0.000 0.810 281 L CB 1.159 43.260 42.059 0.071 0.000 1.205 281 L HN 0.657 nan 8.230 nan 0.000 0.422 282 D N 2.292 122.734 120.400 0.070 0.000 2.494 282 D HA 0.189 4.822 4.640 -0.012 0.000 0.259 282 D C 0.734 177.063 176.300 0.048 0.000 1.109 282 D CA -0.399 53.625 54.000 0.040 0.000 1.040 282 D CB 1.656 42.461 40.800 0.009 0.000 1.175 282 D HN 0.588 nan 8.370 nan 0.000 0.584 283 K N 0.040 120.446 120.400 0.010 0.000 2.074 283 K HA -0.190 4.122 4.320 -0.012 0.000 0.209 283 K C 0.355 176.952 176.600 -0.004 0.000 1.048 283 K CA 2.088 58.394 56.287 0.032 0.000 0.926 283 K CB 0.024 32.524 32.500 0.000 0.000 0.713 283 K HN 0.463 nan 8.250 nan 0.000 0.444 284 D N -0.510 119.717 120.400 -0.288 0.000 2.556 284 D HA 0.080 4.713 4.640 -0.012 0.000 0.237 284 D C -0.569 174.857 176.300 -1.456 0.000 1.296 284 D CA -0.427 53.136 54.000 -0.729 0.000 0.807 284 D CB 0.186 40.788 40.800 -0.331 0.000 1.084 284 D HN 0.417 nan 8.370 nan 0.000 0.510 285 K N -1.160 118.557 120.400 -1.139 0.000 2.597 285 K HA 0.762 5.074 4.320 -0.012 0.000 0.282 285 K C -1.871 174.559 176.600 -0.285 0.000 0.975 285 K CA -1.114 54.706 56.287 -0.778 0.000 0.867 285 K CB 1.696 33.929 32.500 -0.444 0.000 1.465 285 K HN -0.038 nan 8.250 nan 0.000 0.417 286 A N 1.755 124.495 122.820 -0.134 0.000 2.386 286 A HA 0.632 4.944 4.320 -0.012 0.000 0.311 286 A C -1.322 175.946 177.584 -0.526 0.000 1.068 286 A CA -0.786 51.108 52.037 -0.237 0.000 0.743 286 A CB 0.908 19.878 19.000 -0.049 0.000 1.258 286 A HN 0.728 nan 8.150 nan 0.000 0.429 287 H N 0.588 119.505 119.070 -0.255 0.000 2.492 287 H HA 0.637 5.184 4.556 -0.015 0.000 0.345 287 H C -1.546 173.499 175.328 -0.471 0.000 1.136 287 H CA -0.160 55.796 56.048 -0.155 0.000 1.202 287 H CB 1.511 31.274 29.762 0.001 0.000 1.524 287 H HN 0.533 nan 8.280 nan 0.000 0.506 288 F N 0.567 120.643 119.950 0.209 0.000 2.563 288 F HA 0.352 4.869 4.527 -0.017 0.000 0.316 288 F C 0.251 176.120 175.800 0.114 0.000 1.076 288 F CA -1.122 56.961 58.000 0.138 0.000 0.921 288 F CB 1.916 40.965 39.000 0.082 0.000 1.209 288 F HN 0.260 nan 8.300 nan 0.000 0.462 289 V N -0.447 119.632 119.914 0.274 0.000 2.732 289 V HA 0.878 4.991 4.120 -0.012 0.000 0.310 289 V C -0.205 176.105 176.094 0.360 0.000 1.053 289 V CA -0.730 61.683 62.300 0.188 0.000 0.957 289 V CB 1.309 33.146 31.823 0.023 0.000 1.018 289 V HN 0.847 nan 8.190 nan 0.000 0.452 290 S N 2.142 118.024 115.700 0.303 0.000 2.722 290 S HA 0.482 4.945 4.470 -0.012 0.000 0.292 290 S C 0.606 175.405 174.600 0.332 0.000 1.135 290 S CA -0.568 57.810 58.200 0.295 0.000 1.003 290 S CB 0.930 64.308 63.200 0.296 0.000 1.067 290 S HN 0.714 nan 8.310 nan 0.000 0.546 291 Y N -0.401 119.771 120.300 -0.214 0.000 2.298 291 Y HA -0.195 4.347 4.550 -0.015 0.000 0.287 291 Y C 1.062 176.713 175.900 -0.415 0.000 1.164 291 Y CA 1.387 59.232 58.100 -0.425 0.000 1.229 291 Y CB -0.266 37.676 38.460 -0.863 0.000 0.977 291 Y HN 0.717 nan 8.280 nan 0.000 0.538 292 Y N -1.246 119.178 120.300 0.206 0.000 2.507 292 Y HA 0.323 4.864 4.550 -0.015 0.000 0.254 292 Y C 1.466 177.414 175.900 0.081 0.000 1.171 292 Y CA 0.092 58.262 58.100 0.117 0.000 1.238 292 Y CB 0.843 39.362 38.460 0.100 0.000 1.148 292 Y HN 0.089 nan 8.280 nan 0.000 0.525 293 G N 0.464 109.360 108.800 0.161 0.000 2.132 293 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.228 293 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.228 293 G C -0.280 174.624 174.900 0.008 0.000 1.000 293 G CA -0.393 44.747 45.100 0.066 0.000 0.693 293 G HN 0.267 nan 8.290 nan 0.000 0.515 294 N N -0.586 118.131 118.700 0.028 0.000 2.495 294 N HA 0.629 5.362 4.740 -0.012 0.000 0.280 294 N C 0.011 175.341 175.510 -0.300 0.000 1.168 294 N CA -0.167 52.793 53.050 -0.152 0.000 0.978 294 N CB 1.935 40.372 38.487 -0.084 0.000 1.191 294 N HN 0.149 nan 8.380 nan 0.000 0.497 295 V N 1.797 121.287 119.914 -0.706 0.000 2.540 295 V HA 0.441 4.554 4.120 -0.012 0.000 0.302 295 V C -1.052 174.693 176.094 -0.583 0.000 1.035 295 V CA -0.666 61.202 62.300 -0.720 0.000 0.873 295 V CB 0.703 31.623 31.823 -1.506 0.000 0.992 295 V HN 0.499 nan 8.190 nan 0.000 0.428 296 Y N 1.194 121.518 120.300 0.041 0.000 2.524 296 Y HA 0.751 5.307 4.550 0.010 0.000 0.344 296 Y C 0.430 176.534 175.900 0.339 0.000 1.012 296 Y CA -0.601 57.622 58.100 0.206 0.000 1.068 296 Y CB 2.633 41.218 38.460 0.208 0.000 1.249 296 Y HN 0.618 nan 8.280 nan 0.000 0.468 297 S N 0.780 116.772 115.700 0.487 0.000 2.549 297 S HA 0.855 5.318 4.470 -0.012 0.000 0.280 297 S C -1.287 173.503 174.600 0.317 0.000 1.109 297 S CA -0.967 57.451 58.200 0.364 0.000 0.905 297 S CB 1.856 65.243 63.200 0.311 0.000 1.081 297 S HN 0.747 nan 8.310 nan 0.000 0.477 298 A N 1.748 124.738 122.820 0.283 0.000 2.311 298 A HA 0.642 4.955 4.320 -0.012 0.000 0.306 298 A C -1.061 176.630 177.584 0.179 0.000 1.189 298 A CA -0.574 51.634 52.037 0.286 0.000 0.791 298 A CB 0.585 19.835 19.000 0.417 0.000 1.172 298 A HN 0.703 nan 8.150 nan 0.000 0.481 299 D N 2.925 123.389 120.400 0.107 0.000 2.329 299 D HA 0.424 5.057 4.640 -0.012 0.000 0.232 299 D C -0.618 175.707 176.300 0.042 0.000 1.088 299 D CA -0.275 53.699 54.000 -0.043 0.000 0.835 299 D CB 0.556 41.341 40.800 -0.025 0.000 1.078 299 D HN 0.405 nan 8.370 nan 0.000 0.495 300 F N 1.592 121.558 119.950 0.027 0.000 2.881 300 F HA 0.231 4.752 4.527 -0.011 0.000 0.343 300 F C 1.493 177.303 175.800 0.017 0.000 1.233 300 F CA -0.722 57.293 58.000 0.025 0.000 1.262 300 F CB -0.349 38.669 39.000 0.030 0.000 0.980 300 F HN 0.158 nan 8.300 nan 0.000 0.506 301 S N -0.674 114.980 115.700 -0.078 0.000 2.423 301 S HA 0.238 4.701 4.470 -0.012 0.000 0.231 301 S C 1.103 175.722 174.600 0.033 0.000 1.014 301 S CA 0.519 58.694 58.200 -0.041 0.000 0.965 301 S CB -0.534 62.624 63.200 -0.070 0.000 0.785 301 S HN 0.574 nan 8.310 nan 0.000 0.495 302 G N 0.097 108.929 108.800 0.055 0.000 2.932 302 G HA2 0.479 4.431 3.960 -0.012 0.000 0.283 302 G HA3 0.479 4.431 3.960 -0.012 0.000 0.283 302 G C -0.445 174.499 174.900 0.074 0.000 1.336 302 G CA -0.399 44.734 45.100 0.055 0.000 1.056 302 G HN 0.046 nan 8.290 nan 0.000 0.522 303 D N -0.057 120.372 120.400 0.048 0.000 2.178 303 D HA 0.116 4.749 4.640 -0.012 0.000 0.202 303 D C 1.432 177.753 176.300 0.035 0.000 0.974 303 D CA 1.529 55.551 54.000 0.036 0.000 0.841 303 D CB 0.066 40.877 40.800 0.017 0.000 0.953 303 D HN 0.625 nan 8.370 nan 0.000 0.478 304 E N 0.870 121.094 120.200 0.040 0.000 2.175 304 E HA 0.452 4.795 4.350 -0.012 0.000 0.278 304 E C -0.313 176.329 176.600 0.070 0.000 0.969 304 E CA -0.611 55.813 56.400 0.041 0.000 0.796 304 E CB 1.316 31.033 29.700 0.029 0.000 1.104 304 E HN -0.088 nan 8.360 nan 0.000 0.395 305 V N 3.962 123.925 119.914 0.082 0.000 2.521 305 V HA 0.189 4.301 4.120 -0.012 0.000 0.286 305 V C 0.315 176.468 176.094 0.100 0.000 1.034 305 V CA -0.127 62.247 62.300 0.123 0.000 1.045 305 V CB 0.503 32.408 31.823 0.136 0.000 0.974 305 V HN 0.718 nan 8.190 nan 0.000 0.480 306 K N 4.476 124.940 120.400 0.105 0.000 2.235 306 K HA 0.650 4.963 4.320 -0.012 0.000 0.266 306 K C -0.648 176.023 176.600 0.119 0.000 0.980 306 K CA -0.600 55.742 56.287 0.091 0.000 0.849 306 K CB 2.088 34.629 32.500 0.069 0.000 1.098 306 K HN 0.589 nan 8.250 nan 0.000 0.445 307 V N -0.566 119.424 119.914 0.126 0.000 2.769 307 V HA 0.627 4.740 4.120 -0.012 0.000 0.312 307 V C -0.548 175.654 176.094 0.181 0.000 1.058 307 V CA -0.624 61.779 62.300 0.171 0.000 0.952 307 V CB 1.702 33.623 31.823 0.163 0.000 1.019 307 V HN 0.970 nan 8.190 nan 0.000 0.445 308 D N 0.704 121.248 120.400 0.241 0.000 2.692 308 D HA 0.690 5.323 4.640 -0.012 0.000 0.303 308 D C -0.109 176.373 176.300 0.303 0.000 1.278 308 D CA 0.168 54.310 54.000 0.236 0.000 0.852 308 D CB 1.400 42.309 40.800 0.181 0.000 1.375 308 D HN 1.951 nan 8.370 nan 0.000 0.453 309 G N -0.220 108.709 108.800 0.215 0.000 2.497 309 G HA2 0.214 4.166 3.960 -0.012 0.000 0.686 309 G HA3 0.214 4.166 3.960 -0.012 0.000 0.686 309 G C -3.206 171.700 174.900 0.010 0.000 1.288 309 G CA -0.617 44.505 45.100 0.036 0.000 0.899 309 G HN 0.656 nan 8.290 nan 0.000 0.608 310 P HA 0.622 nan 4.420 nan 0.000 0.290 310 P C -0.473 176.777 177.300 -0.083 0.000 1.283 310 P CA -0.645 62.137 63.100 -0.530 0.000 0.869 310 P CB 0.963 32.373 31.700 -0.484 0.000 1.100 311 W N 0.069 121.256 121.300 -0.187 0.000 2.706 311 W HA 0.581 5.236 4.660 -0.008 0.000 0.346 311 W C -0.900 175.586 176.519 -0.056 0.000 1.071 311 W CA -1.167 56.128 57.345 -0.083 0.000 1.206 311 W CB 0.769 30.198 29.460 -0.052 0.000 1.413 311 W HN 0.243 nan 8.180 nan 0.000 0.542 312 S N 1.349 117.181 115.700 0.221 0.000 2.537 312 S HA 0.290 4.752 4.470 -0.012 0.000 0.275 312 S C 0.947 175.659 174.600 0.187 0.000 1.272 312 S CA -0.622 57.638 58.200 0.100 0.000 1.050 312 S CB 0.797 64.078 63.200 0.135 0.000 0.961 312 S HN 0.530 nan 8.310 nan 0.000 0.496 313 L N 4.085 125.329 121.223 0.034 0.000 2.465 313 L HA 0.142 4.474 4.340 -0.012 0.000 0.224 313 L C -0.003 177.061 176.870 0.324 0.000 1.145 313 L CA 0.568 55.514 54.840 0.177 0.000 0.834 313 L CB -0.265 41.867 42.059 0.121 0.000 0.944 313 L HN 0.491 nan 8.230 nan 0.000 0.451 314 L N 0.492 121.871 121.223 0.260 0.000 2.295 314 L HA 0.291 4.624 4.340 -0.012 0.000 0.285 314 L C -0.087 176.870 176.870 0.145 0.000 1.035 314 L CA -0.817 54.177 54.840 0.257 0.000 0.806 314 L CB 1.006 43.212 42.059 0.246 0.000 1.214 314 L HN 0.116 nan 8.230 nan 0.000 0.426 315 N N 0.216 118.956 118.700 0.067 0.000 2.476 315 N HA 0.133 4.866 4.740 -0.012 0.000 0.287 315 N C 0.249 175.790 175.510 0.052 0.000 1.262 315 N CA -0.602 52.465 53.050 0.029 0.000 0.980 315 N CB 0.526 38.989 38.487 -0.040 0.000 1.163 315 N HN 0.402 nan 8.380 nan 0.000 0.592 316 D N -0.769 119.653 120.400 0.035 0.000 2.117 316 D HA -0.195 4.437 4.640 -0.012 0.000 0.197 316 D C 1.345 177.683 176.300 0.062 0.000 0.987 316 D CA 1.267 55.296 54.000 0.048 0.000 0.829 316 D CB -0.213 40.606 40.800 0.031 0.000 0.961 316 D HN 0.862 nan 8.370 nan 0.000 0.460 317 E N 0.749 120.975 120.200 0.043 0.000 2.110 317 E HA -0.183 4.159 4.350 -0.012 0.000 0.193 317 E C 1.085 177.763 176.600 0.129 0.000 0.988 317 E CA 1.137 57.575 56.400 0.062 0.000 0.804 317 E CB 0.137 29.848 29.700 0.019 0.000 0.745 317 E HN 0.072 nan 8.360 nan 0.000 0.458 318 D N 0.670 121.146 120.400 0.127 0.000 2.219 318 D HA -0.113 4.519 4.640 -0.012 0.000 0.205 318 D C 1.607 178.137 176.300 0.383 0.000 0.970 318 D CA 0.869 55.037 54.000 0.280 0.000 0.851 318 D CB -0.032 40.908 40.800 0.233 0.000 0.943 318 D HN 0.268 nan 8.370 nan 0.000 0.488 319 K N 0.645 121.184 120.400 0.232 0.000 2.217 319 K HA 0.034 4.347 4.320 -0.012 0.000 0.202 319 K C 2.105 178.804 176.600 0.165 0.000 1.051 319 K CA 0.721 57.123 56.287 0.191 0.000 0.952 319 K CB 0.069 32.647 32.500 0.130 0.000 0.736 319 K HN -0.002 nan 8.250 nan 0.000 0.453 320 A N 1.753 124.668 122.820 0.159 0.000 1.908 320 A HA -0.157 4.155 4.320 -0.012 0.000 0.218 320 A C 1.749 179.404 177.584 0.118 0.000 1.181 320 A CA 1.510 53.620 52.037 0.122 0.000 0.627 320 A CB -0.088 18.980 19.000 0.113 0.000 0.818 320 A HN 0.021 nan 8.150 nan 0.000 0.445 321 K N -0.056 120.450 120.400 0.176 0.000 2.437 321 K HA 0.067 4.380 4.320 -0.012 0.000 0.198 321 K C -0.223 176.348 176.600 -0.048 0.000 1.024 321 K CA -0.104 56.225 56.287 0.070 0.000 1.148 321 K CB -0.202 32.365 32.500 0.111 0.000 0.860 321 K HN 0.525 nan 8.250 nan 0.000 0.515 322 N N 0.549 119.289 118.700 0.065 0.000 2.727 322 N HA -0.190 4.543 4.740 -0.012 0.000 0.249 322 N C -1.007 174.486 175.510 -0.027 0.000 1.048 322 N CA 0.605 53.674 53.050 0.033 0.000 0.714 322 N CB -1.525 36.954 38.487 -0.014 0.000 0.959 322 N HN 0.253 nan 8.380 nan 0.000 0.544 323 W N 0.338 121.648 121.300 0.017 0.000 2.264 323 W HA 0.304 4.957 4.660 -0.012 0.000 0.331 323 W C 1.168 177.564 176.519 -0.205 0.000 1.364 323 W CA -0.087 57.201 57.345 -0.095 0.000 1.253 323 W CB 0.559 30.039 29.460 0.032 0.000 1.215 323 W HN 0.068 nan 8.180 nan 0.000 0.561 324 V N 1.926 121.709 119.914 -0.219 0.000 3.147 324 V HA 0.675 4.788 4.120 -0.012 0.000 0.306 324 V C -2.808 173.038 176.094 -0.414 0.000 1.209 324 V CA -3.455 58.688 62.300 -0.262 0.000 1.023 324 V CB 1.854 33.548 31.823 -0.214 0.000 1.059 324 V HN 0.230 nan 8.190 nan 0.000 0.435 325 P HA 0.620 nan 4.420 nan 0.000 0.274 325 P C -0.152 177.139 177.300 -0.015 0.000 1.237 325 P CA 0.286 63.269 63.100 -0.196 0.000 0.793 325 P CB 1.066 32.619 31.700 -0.244 0.000 0.977 326 G N -0.670 108.151 108.800 0.036 0.000 2.759 326 G HA2 0.643 4.595 3.960 -0.012 0.000 0.297 326 G HA3 0.643 4.595 3.960 -0.012 0.000 0.297 326 G C -0.897 174.009 174.900 0.011 0.000 1.434 326 G CA -0.190 45.000 45.100 0.150 0.000 0.980 326 G HN 0.790 nan 8.290 nan 0.000 0.531 327 G N -0.313 108.451 108.800 -0.059 0.000 2.339 327 G HA2 0.360 4.313 3.960 -0.012 0.000 0.275 327 G HA3 0.360 4.313 3.960 -0.012 0.000 0.275 327 G C -0.562 174.238 174.900 -0.166 0.000 1.323 327 G CA 0.029 45.102 45.100 -0.045 0.000 0.927 327 G HN 0.640 nan 8.290 nan 0.000 0.486 328 Y N -0.003 120.398 120.300 0.169 0.000 3.031 328 Y HA 0.382 4.926 4.550 -0.011 0.000 0.193 328 Y C 1.614 177.688 175.900 0.290 0.000 0.940 328 Y CA 0.240 58.459 58.100 0.199 0.000 1.653 328 Y CB 0.314 38.690 38.460 -0.140 0.000 1.333 328 Y HN 0.292 nan 8.280 nan 0.000 0.451 329 N N 2.890 121.801 118.700 0.351 0.000 3.124 329 N HA 0.123 4.856 4.740 -0.012 0.000 0.284 329 N C 0.576 176.220 175.510 0.223 0.000 1.209 329 N CA 0.202 53.420 53.050 0.280 0.000 1.149 329 N CB 0.197 38.806 38.487 0.203 0.000 1.434 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.986 120.328 121.223 0.150 0.000 2.592 330 L HA 0.286 4.619 4.340 -0.012 0.000 0.227 330 L C 0.317 177.014 176.870 -0.288 0.000 1.127 330 L CA -0.008 54.858 54.840 0.044 0.000 0.884 330 L CB 0.202 42.237 42.059 -0.040 0.000 1.065 330 L HN -0.077 nan 8.230 nan 0.000 0.457 331 V N -2.551 117.267 119.914 -0.160 0.000 3.102 331 V HA 1.048 5.161 4.120 -0.012 0.000 0.312 331 V C -0.111 175.945 176.094 -0.064 0.000 1.135 331 V CA 0.050 62.261 62.300 -0.148 0.000 1.022 331 V CB 1.234 33.008 31.823 -0.082 0.000 1.056 331 V HN 0.122 nan 8.190 nan 0.000 0.436 332 G N 0.768 109.569 108.800 0.001 0.000 2.698 332 G HA2 0.645 4.598 3.960 -0.012 0.000 0.293 332 G HA3 0.645 4.598 3.960 -0.012 0.000 0.293 332 G C -2.358 172.647 174.900 0.175 0.000 1.437 332 G CA -0.755 44.385 45.100 0.066 0.000 0.852 332 G HN 1.152 nan 8.290 nan 0.000 0.499 333 L N 1.056 122.377 121.223 0.163 0.000 2.356 333 L HA 0.531 4.863 4.340 -0.012 0.000 0.277 333 L C -0.311 176.691 176.870 0.220 0.000 0.996 333 L CA -0.864 54.100 54.840 0.206 0.000 0.822 333 L CB 1.729 43.879 42.059 0.151 0.000 1.256 333 L HN 0.714 nan 8.230 nan 0.000 0.413 334 H N 5.153 124.350 119.070 0.213 0.000 2.911 334 H HA 0.257 4.805 4.556 -0.014 0.000 0.273 334 H C 0.544 175.928 175.328 0.093 0.000 1.157 334 H CA -0.035 56.097 56.048 0.141 0.000 1.402 334 H CB 0.830 30.725 29.762 0.221 0.000 1.463 334 H HN 0.739 nan 8.280 nan 0.000 0.475 335 R N 2.996 123.372 120.500 -0.208 0.000 2.081 335 R HA -0.116 4.216 4.340 -0.012 0.000 0.235 335 R C 2.225 178.431 176.300 -0.156 0.000 1.131 335 R CA 1.368 57.392 56.100 -0.127 0.000 0.960 335 R CB -0.009 30.233 30.300 -0.097 0.000 0.856 335 R HN 0.570 nan 8.270 nan 0.000 0.436 336 A N 1.063 123.686 122.820 -0.327 0.000 1.933 336 A HA -0.161 4.151 4.320 -0.012 0.000 0.218 336 A C 2.178 179.759 177.584 -0.005 0.000 1.175 336 A CA 1.907 53.852 52.037 -0.152 0.000 0.628 336 A CB -0.323 18.588 19.000 -0.149 0.000 0.814 336 A HN 0.440 nan 8.150 nan 0.000 0.444 337 S N -2.741 113.032 115.700 0.122 0.000 2.492 337 S HA 0.389 4.852 4.470 -0.012 0.000 0.218 337 S C 1.507 176.163 174.600 0.092 0.000 1.016 337 S CA 1.105 59.410 58.200 0.176 0.000 0.916 337 S CB -0.053 63.333 63.200 0.310 0.000 0.791 337 S HN 1.883 nan 8.310 nan 0.000 0.513 338 G N 1.590 110.439 108.800 0.083 0.000 2.159 338 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.256 338 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.256 338 G C 0.074 174.987 174.900 0.022 0.000 0.977 338 G CA -0.052 45.072 45.100 0.039 0.000 0.652 338 G HN 0.554 nan 8.290 nan 0.000 0.531 339 R N -0.006 120.541 120.500 0.078 0.000 2.316 339 R HA 0.477 4.810 4.340 -0.012 0.000 0.314 339 R C 0.507 176.766 176.300 -0.069 0.000 1.069 339 R CA -0.026 56.043 56.100 -0.051 0.000 0.959 339 R CB 0.624 30.884 30.300 -0.068 0.000 0.987 339 R HN 0.431 nan 8.270 nan 0.000 0.446 340 M N 3.799 123.278 119.600 -0.201 0.000 2.268 340 M HA 0.306 4.779 4.480 -0.012 0.000 0.344 340 M C -1.541 174.561 176.300 -0.331 0.000 1.106 340 M CA -0.622 54.609 55.300 -0.115 0.000 1.010 340 M CB 0.956 33.522 32.600 -0.057 0.000 1.649 340 M HN 0.425 nan 8.290 nan 0.000 0.443 341 Y N 3.593 123.855 120.300 -0.063 0.000 2.352 341 Y HA 0.659 5.205 4.550 -0.007 0.000 0.339 341 Y C -0.553 175.216 175.900 -0.218 0.000 0.992 341 Y CA -0.755 57.270 58.100 -0.126 0.000 1.100 341 Y CB 1.665 40.025 38.460 -0.166 0.000 1.192 341 Y HN 0.387 nan 8.280 nan 0.000 0.458 342 V N 3.827 123.665 119.914 -0.127 0.000 2.808 342 V HA 0.365 4.478 4.120 -0.012 0.000 0.308 342 V C -0.772 175.182 176.094 -0.233 0.000 1.099 342 V CA -1.524 60.635 62.300 -0.236 0.000 0.920 342 V CB 1.779 33.504 31.823 -0.164 0.000 1.014 342 V HN 0.574 nan 8.190 nan 0.000 0.425 343 F N 4.791 124.671 119.950 -0.117 0.000 2.427 343 F HA 0.614 5.134 4.527 -0.011 0.000 0.352 343 F C 0.464 176.158 175.800 -0.176 0.000 1.100 343 F CA -0.139 57.797 58.000 -0.106 0.000 1.191 343 F CB 1.056 40.020 39.000 -0.060 0.000 1.128 343 F HN 0.227 nan 8.300 nan 0.000 0.533 344 M N 4.221 123.850 119.600 0.047 0.000 2.550 344 M HA 0.366 4.839 4.480 -0.012 0.000 0.292 344 M C -0.634 175.796 176.300 0.216 0.000 1.221 344 M CA -0.647 54.584 55.300 -0.115 0.000 0.873 344 M CB 2.484 34.631 32.600 -0.756 0.000 1.727 344 M HN 0.639 nan 8.290 nan 0.000 0.459 345 H N -0.296 118.823 119.070 0.082 0.000 2.980 345 H HA 0.707 5.257 4.556 -0.010 0.000 0.367 345 H C -3.271 171.721 175.328 -0.561 0.000 1.206 345 H CA -1.822 54.153 56.048 -0.122 0.000 1.126 345 H CB 1.773 31.514 29.762 -0.036 0.000 1.838 345 H HN 0.276 nan 8.280 nan 0.000 0.552 346 P HA 0.106 nan 4.420 nan 0.000 0.284 346 P C -0.505 176.573 177.300 -0.369 0.000 1.292 346 P CA -0.127 62.328 63.100 -1.074 0.000 0.800 346 P CB 0.846 31.827 31.700 -1.199 0.000 1.188 347 D N -2.686 117.546 120.400 -0.280 0.000 2.800 347 D HA -0.119 4.514 4.640 -0.012 0.000 0.232 347 D C 0.669 176.937 176.300 -0.053 0.000 1.137 347 D CA 1.271 55.208 54.000 -0.105 0.000 0.718 347 D CB -1.931 38.838 40.800 -0.051 0.000 1.084 347 D HN 0.648 nan 8.370 nan 0.000 0.432 348 G N 0.596 109.337 108.800 -0.098 0.000 2.441 348 G HA2 0.372 4.325 3.960 -0.012 0.000 0.243 348 G HA3 0.372 4.325 3.960 -0.012 0.000 0.243 348 G C 0.439 175.322 174.900 -0.028 0.000 1.281 348 G CA 0.319 45.370 45.100 -0.082 0.000 0.854 348 G HN 0.430 nan 8.290 nan 0.000 0.560 349 K N 0.276 120.651 120.400 -0.041 0.000 2.672 349 K HA 0.400 4.713 4.320 -0.012 0.000 0.295 349 K C -1.047 175.548 176.600 -0.007 0.000 1.042 349 K CA -1.059 55.231 56.287 0.005 0.000 0.869 349 K CB 0.839 33.336 32.500 -0.006 0.000 1.541 349 K HN 0.335 nan 8.250 nan 0.000 0.396 350 E N 0.306 120.536 120.200 0.049 0.000 2.558 350 E HA 0.186 4.529 4.350 -0.012 0.000 0.255 350 E C 0.847 177.451 176.600 0.007 0.000 0.968 350 E CA 2.447 58.885 56.400 0.063 0.000 0.939 350 E CB -0.235 29.512 29.700 0.079 0.000 0.921 350 E HN 0.872 nan 8.360 nan 0.000 0.477 351 G N 2.998 111.823 108.800 0.041 0.000 2.159 351 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.227 351 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.227 351 G C 0.721 175.410 174.900 -0.352 0.000 0.986 351 G CA 0.673 45.742 45.100 -0.051 0.000 0.651 351 G HN 0.923 nan 8.290 nan 0.000 0.523 352 T N -1.678 112.591 114.554 -0.476 0.000 3.134 352 T HA 0.226 4.569 4.350 -0.012 0.000 0.260 352 T C 1.768 176.120 174.700 -0.580 0.000 1.027 352 T CA 0.874 62.319 62.100 -1.092 0.000 0.913 352 T CB -0.495 67.655 68.868 -1.195 0.000 1.046 352 T HN 0.748 nan 8.240 nan 0.000 0.553 353 H N 1.135 119.979 119.070 -0.376 0.000 2.546 353 H HA 0.221 4.769 4.556 -0.012 0.000 0.277 353 H C 0.923 176.201 175.328 -0.082 0.000 1.004 353 H CA 0.422 56.293 56.048 -0.295 0.000 1.231 353 H CB -0.103 29.040 29.762 -1.032 0.000 1.382 353 H HN 0.414 nan 8.280 nan 0.000 0.580 354 K N 0.309 120.483 120.400 -0.377 0.000 2.414 354 K HA 0.151 4.464 4.320 -0.012 0.000 0.204 354 K C -0.604 175.962 176.600 -0.056 0.000 1.026 354 K CA -0.527 55.581 56.287 -0.298 0.000 1.108 354 K CB 0.501 32.735 32.500 -0.443 0.000 0.855 354 K HN -0.058 nan 8.250 nan 0.000 0.517 355 F N 2.569 122.299 119.950 -0.366 0.000 2.506 355 F HA 0.147 4.667 4.527 -0.011 0.000 0.351 355 F C -1.763 173.838 175.800 -0.333 0.000 1.136 355 F CA -2.945 54.789 58.000 -0.443 0.000 1.298 355 F CB -0.079 38.392 39.000 -0.881 0.000 1.145 355 F HN -0.087 nan 8.300 nan 0.000 0.593 356 P HA 0.088 nan 4.420 nan 0.000 0.268 356 P C -1.074 176.169 177.300 -0.095 0.000 1.208 356 P CA -0.265 62.740 63.100 -0.159 0.000 0.777 356 P CB 0.371 31.961 31.700 -0.183 0.000 0.875 357 A N 2.413 125.145 122.820 -0.148 0.000 2.444 357 A HA 0.386 4.699 4.320 -0.012 0.000 0.273 357 A C 1.505 179.132 177.584 0.071 0.000 1.136 357 A CA 0.378 52.412 52.037 -0.005 0.000 0.799 357 A CB -0.480 18.445 19.000 -0.124 0.000 1.081 357 A HN 0.582 nan 8.150 nan 0.000 0.509 358 A N 2.825 125.757 122.820 0.187 0.000 1.929 358 A HA 0.141 4.454 4.320 -0.012 0.000 0.216 358 A C 0.850 178.621 177.584 0.311 0.000 1.176 358 A CA 1.251 53.426 52.037 0.231 0.000 0.628 358 A CB -0.037 19.116 19.000 0.256 0.000 0.816 358 A HN 0.826 nan 8.150 nan 0.000 0.444 359 E N -1.683 118.738 120.200 0.369 0.000 2.429 359 E HA 0.592 4.935 4.350 -0.012 0.000 0.276 359 E C -1.580 175.183 176.600 0.272 0.000 0.953 359 E CA -0.709 55.887 56.400 0.327 0.000 0.787 359 E CB 1.960 31.902 29.700 0.404 0.000 1.307 359 E HN 0.256 nan 8.360 nan 0.000 0.458 360 I N 1.506 122.243 120.570 0.279 0.000 2.339 360 I HA 0.329 4.492 4.170 -0.012 0.000 0.290 360 I C -0.860 175.460 176.117 0.339 0.000 0.994 360 I CA -0.707 60.738 61.300 0.241 0.000 1.191 360 I CB 0.632 38.719 38.000 0.145 0.000 1.343 360 I HN 0.246 nan 8.210 nan 0.000 0.458 361 W N 5.517 126.781 121.300 -0.060 0.000 2.496 361 W HA 0.550 5.198 4.660 -0.019 0.000 0.327 361 W C -0.552 175.853 176.519 -0.191 0.000 1.086 361 W CA -1.006 56.258 57.345 -0.135 0.000 1.222 361 W CB 1.283 30.652 29.460 -0.152 0.000 1.304 361 W HN 0.004 nan 8.180 nan 0.000 0.547 362 V N 5.665 125.553 119.914 -0.045 0.000 2.378 362 V HA 0.433 4.546 4.120 -0.012 0.000 0.288 362 V C -0.016 175.947 176.094 -0.219 0.000 1.016 362 V CA -0.929 61.183 62.300 -0.313 0.000 0.840 362 V CB 0.994 32.602 31.823 -0.360 0.000 0.994 362 V HN 0.333 nan 8.190 nan 0.000 0.431 363 M N 3.270 122.746 119.600 -0.207 0.000 2.364 363 M HA 0.463 4.936 4.480 -0.012 0.000 0.334 363 M C -0.528 175.704 176.300 -0.113 0.000 1.107 363 M CA -0.632 54.625 55.300 -0.071 0.000 0.988 363 M CB 1.639 34.308 32.600 0.114 0.000 1.673 363 M HN 0.573 nan 8.290 nan 0.000 0.441 364 D N 2.458 122.792 120.400 -0.111 0.000 2.336 364 D HA 0.114 4.746 4.640 -0.012 0.000 0.249 364 D C 1.019 177.224 176.300 -0.158 0.000 1.213 364 D CA 0.166 54.091 54.000 -0.125 0.000 0.870 364 D CB 1.263 41.986 40.800 -0.128 0.000 1.076 364 D HN 0.773 nan 8.370 nan 0.000 0.483 365 T N 1.523 115.992 114.554 -0.143 0.000 2.951 365 T HA -0.094 4.249 4.350 -0.012 0.000 0.268 365 T C 1.600 176.146 174.700 -0.256 0.000 1.073 365 T CA 0.830 62.814 62.100 -0.193 0.000 1.134 365 T CB 0.177 68.881 68.868 -0.274 0.000 0.884 365 T HN 0.315 nan 8.240 nan 0.000 0.479 366 K N 1.207 121.494 120.400 -0.190 0.000 2.031 366 K HA -0.015 4.298 4.320 -0.012 0.000 0.205 366 K C 2.738 179.195 176.600 -0.239 0.000 1.049 366 K CA 1.716 57.898 56.287 -0.175 0.000 0.939 366 K CB -0.293 32.142 32.500 -0.109 0.000 0.717 366 K HN 0.585 nan 8.250 nan 0.000 0.438 367 T N -1.419 112.990 114.554 -0.241 0.000 3.081 367 T HA 0.093 4.436 4.350 -0.012 0.000 0.255 367 T C 0.280 174.755 174.700 -0.375 0.000 1.113 367 T CA -0.015 61.937 62.100 -0.248 0.000 1.082 367 T CB -0.146 68.615 68.868 -0.178 0.000 0.939 367 T HN 0.128 nan 8.240 nan 0.000 0.506 368 K N 0.924 120.982 120.400 -0.570 0.000 3.125 368 K HA -0.122 4.191 4.320 -0.012 0.000 0.268 368 K C -0.713 175.590 176.600 -0.496 0.000 1.078 368 K CA 0.366 56.020 56.287 -1.054 0.000 0.775 368 K CB -1.190 30.501 32.500 -1.348 0.000 1.253 368 K HN 0.493 nan 8.250 nan 0.000 0.486 369 Q N 0.356 120.008 119.800 -0.247 0.000 2.345 369 Q HA 0.285 4.618 4.340 -0.012 0.000 0.275 369 Q C -0.664 175.286 176.000 -0.083 0.000 1.063 369 Q CA -0.811 54.925 55.803 -0.113 0.000 0.819 369 Q CB 2.252 30.907 28.738 -0.138 0.000 1.356 369 Q HN 0.256 nan 8.270 nan 0.000 0.418 370 R N 0.985 121.427 120.500 -0.097 0.000 2.489 370 R HA 0.159 4.492 4.340 -0.012 0.000 0.287 370 R C 0.896 177.083 176.300 -0.188 0.000 1.053 370 R CA 0.245 56.243 56.100 -0.170 0.000 1.036 370 R CB 0.446 30.536 30.300 -0.350 0.000 0.966 370 R HN 0.522 nan 8.270 nan 0.000 0.432 371 V N 0.629 120.437 119.914 -0.177 0.000 3.605 371 V HA 0.549 4.662 4.120 -0.012 0.000 0.284 371 V C 0.108 176.106 176.094 -0.159 0.000 1.386 371 V CA 0.618 62.825 62.300 -0.155 0.000 1.053 371 V CB 0.152 31.899 31.823 -0.128 0.000 0.857 371 V HN 0.729 nan 8.190 nan 0.000 0.436 372 A N 1.183 123.888 122.820 -0.192 0.000 2.597 372 A HA 0.865 5.178 4.320 -0.012 0.000 0.292 372 A C -0.879 176.588 177.584 -0.195 0.000 1.057 372 A CA -0.716 51.222 52.037 -0.165 0.000 0.674 372 A CB 1.355 20.298 19.000 -0.095 0.000 1.278 372 A HN 0.723 nan 8.150 nan 0.000 0.416 373 R N 0.529 120.939 120.500 -0.151 0.000 2.535 373 R HA 0.771 5.104 4.340 -0.012 0.000 0.274 373 R C -1.230 175.078 176.300 0.013 0.000 1.090 373 R CA -0.529 55.515 56.100 -0.092 0.000 0.930 373 R CB 1.031 31.140 30.300 -0.319 0.000 1.223 373 R HN 1.279 nan 8.270 nan 0.000 0.441 374 I N -1.823 118.805 120.570 0.097 0.000 3.042 374 I HA 0.659 4.822 4.170 -0.012 0.000 0.310 374 I C -2.785 173.428 176.117 0.159 0.000 1.117 374 I CA -3.378 57.987 61.300 0.107 0.000 1.003 374 I CB 2.585 40.642 38.000 0.095 0.000 1.228 374 I HN 0.332 nan 8.210 nan 0.000 0.443 375 P HA 0.162 nan 4.420 nan 0.000 0.268 375 P C 0.568 177.978 177.300 0.184 0.000 1.204 375 P CA -0.000 63.206 63.100 0.177 0.000 0.768 375 P CB 0.903 32.693 31.700 0.150 0.000 0.842 376 G N 2.994 111.901 108.800 0.179 0.000 2.880 376 G HA2 -0.093 3.860 3.960 -0.012 0.000 0.209 376 G HA3 -0.093 3.860 3.960 -0.012 0.000 0.209 376 G C 0.386 175.342 174.900 0.094 0.000 1.157 376 G CA -0.307 44.887 45.100 0.156 0.000 0.779 376 G HN 0.514 nan 8.290 nan 0.000 0.539 377 R N 0.518 121.074 120.500 0.092 0.000 3.405 377 R HA -0.161 4.172 4.340 -0.012 0.000 0.258 377 R C -0.248 176.041 176.300 -0.018 0.000 1.030 377 R CA 0.602 56.734 56.100 0.053 0.000 0.691 377 R CB -2.004 28.352 30.300 0.093 0.000 1.093 377 R HN 0.429 nan 8.270 nan 0.000 0.448 378 D N -3.234 117.134 120.400 -0.052 0.000 2.911 378 D HA -0.218 4.415 4.640 -0.012 0.000 0.227 378 D C 0.371 176.550 176.300 -0.202 0.000 1.164 378 D CA 1.636 55.567 54.000 -0.116 0.000 0.782 378 D CB -1.117 39.625 40.800 -0.096 0.000 1.094 378 D HN 0.696 nan 8.370 nan 0.000 0.425 379 A N -0.317 122.315 122.820 -0.312 0.000 2.386 379 A HA 0.515 4.828 4.320 -0.012 0.000 0.248 379 A C 1.355 178.472 177.584 -0.779 0.000 1.082 379 A CA -0.051 51.682 52.037 -0.507 0.000 0.789 379 A CB 0.549 19.204 19.000 -0.574 0.000 1.025 379 A HN 0.246 nan 8.150 nan 0.000 0.490 380 L N 0.148 121.073 121.223 -0.498 0.000 2.730 380 L HA 0.202 4.534 4.340 -0.012 0.000 0.236 380 L C 0.450 177.387 176.870 0.112 0.000 1.061 380 L CA 0.411 55.130 54.840 -0.202 0.000 0.898 380 L CB 0.482 42.559 42.059 0.030 0.000 1.270 380 L HN 0.619 nan 8.230 nan 0.000 0.500 381 S N 0.369 116.188 115.700 0.197 0.000 2.569 381 S HA 0.793 5.255 4.470 -0.012 0.000 0.280 381 S C -0.713 174.150 174.600 0.438 0.000 1.111 381 S CA -0.614 57.810 58.200 0.374 0.000 0.887 381 S CB 2.549 65.841 63.200 0.154 0.000 1.095 381 S HN 0.177 nan 8.310 nan 0.000 0.476 382 M N 0.128 119.909 119.600 0.302 0.000 2.664 382 M HA 0.839 5.311 4.480 -0.012 0.000 0.279 382 M C -1.098 175.257 176.300 0.091 0.000 1.275 382 M CA -0.460 54.946 55.300 0.176 0.000 0.829 382 M CB 2.106 34.718 32.600 0.020 0.000 1.727 382 M HN 0.522 nan 8.290 nan 0.000 0.459 383 T N 0.766 115.367 114.554 0.077 0.000 2.868 383 T HA 0.733 5.076 4.350 -0.012 0.000 0.306 383 T C -1.859 172.938 174.700 0.161 0.000 1.224 383 T CA -0.645 61.521 62.100 0.110 0.000 1.012 383 T CB 1.695 70.636 68.868 0.121 0.000 1.221 383 T HN 0.613 nan 8.240 nan 0.000 0.499 384 I N 2.843 123.510 120.570 0.162 0.000 2.509 384 I HA 0.409 4.572 4.170 -0.012 0.000 0.293 384 I C -0.477 175.654 176.117 0.024 0.000 1.020 384 I CA -0.728 60.623 61.300 0.086 0.000 1.088 384 I CB 1.734 39.737 38.000 0.005 0.000 1.267 384 I HN 0.752 nan 8.210 nan 0.000 0.430 385 D N 4.463 124.711 120.400 -0.253 0.000 2.329 385 D HA 0.229 4.862 4.640 -0.012 0.000 0.232 385 D C 0.968 177.132 176.300 -0.228 0.000 1.088 385 D CA -0.291 53.389 54.000 -0.532 0.000 0.835 385 D CB 1.296 41.340 40.800 -1.258 0.000 1.078 385 D HN 0.273 nan 8.370 nan 0.000 0.495 386 Q N 2.435 122.154 119.800 -0.136 0.000 2.079 386 Q HA -0.166 4.166 4.340 -0.012 0.000 0.200 386 Q C 1.484 177.449 176.000 -0.059 0.000 0.974 386 Q CA 1.433 57.187 55.803 -0.083 0.000 0.840 386 Q CB -0.120 28.557 28.738 -0.102 0.000 0.898 386 Q HN 0.602 nan 8.270 nan 0.000 0.430 387 Q N 0.273 120.020 119.800 -0.087 0.000 2.049 387 Q HA -0.054 4.278 4.340 -0.012 0.000 0.198 387 Q C 1.766 177.743 176.000 -0.039 0.000 0.971 387 Q CA 1.236 57.007 55.803 -0.053 0.000 0.833 387 Q CB -0.019 28.688 28.738 -0.052 0.000 0.896 387 Q HN 0.097 nan 8.270 nan 0.000 0.434 388 R N 0.581 121.025 120.500 -0.094 0.000 2.317 388 R HA 0.176 4.509 4.340 -0.012 0.000 0.208 388 R C -0.578 175.693 176.300 -0.048 0.000 0.914 388 R CA 0.042 56.104 56.100 -0.063 0.000 1.060 388 R CB 0.073 30.320 30.300 -0.088 0.000 1.015 388 R HN 0.210 nan 8.270 nan 0.000 0.498 389 N N 0.761 119.444 118.700 -0.029 0.000 2.708 389 N HA -0.201 4.532 4.740 -0.012 0.000 0.255 389 N C -1.176 174.287 175.510 -0.078 0.000 1.046 389 N CA 0.878 53.924 53.050 -0.006 0.000 0.715 389 N CB -1.296 37.193 38.487 0.003 0.000 0.895 389 N HN 0.225 nan 8.380 nan 0.000 0.545 390 L N -0.032 121.114 121.223 -0.128 0.000 2.354 390 L HA 0.646 4.978 4.340 -0.012 0.000 0.269 390 L C 0.271 177.118 176.870 -0.039 0.000 1.005 390 L CA -0.589 54.199 54.840 -0.087 0.000 0.819 390 L CB 2.253 44.223 42.059 -0.148 0.000 1.311 390 L HN 0.161 nan 8.230 nan 0.000 0.423 391 M N 3.567 123.184 119.600 0.028 0.000 2.321 391 M HA 0.579 5.051 4.480 -0.012 0.000 0.315 391 M C -1.804 174.610 176.300 0.190 0.000 1.052 391 M CA -0.492 54.830 55.300 0.035 0.000 0.936 391 M CB 1.797 34.284 32.600 -0.187 0.000 1.639 391 M HN 0.479 nan 8.290 nan 0.000 0.433 392 L N 3.709 125.028 121.223 0.161 0.000 2.325 392 L HA 0.713 5.045 4.340 -0.012 0.000 0.278 392 L C 0.045 177.011 176.870 0.161 0.000 1.023 392 L CA -0.726 54.174 54.840 0.101 0.000 0.811 392 L CB 1.931 43.923 42.059 -0.111 0.000 1.249 392 L HN 0.784 nan 8.230 nan 0.000 0.431 393 T N 0.343 115.030 114.554 0.221 0.000 2.916 393 T HA 0.770 5.112 4.350 -0.012 0.000 0.292 393 T C -1.014 173.759 174.700 0.122 0.000 1.055 393 T CA -0.792 61.466 62.100 0.264 0.000 1.009 393 T CB 2.269 71.376 68.868 0.400 0.000 1.118 393 T HN 0.344 nan 8.240 nan 0.000 0.497 394 L N 2.147 123.416 121.223 0.076 0.000 2.505 394 L HA 0.560 4.893 4.340 -0.012 0.000 0.266 394 L C -0.516 176.317 176.870 -0.061 0.000 0.954 394 L CA -0.405 54.431 54.840 -0.006 0.000 0.852 394 L CB 2.030 44.086 42.059 -0.006 0.000 1.282 394 L HN 0.888 nan 8.230 nan 0.000 0.403 395 D N 1.961 122.315 120.400 -0.076 0.000 2.340 395 D HA 0.383 5.016 4.640 -0.012 0.000 0.217 395 D C 1.123 177.364 176.300 -0.098 0.000 1.081 395 D CA 0.611 54.548 54.000 -0.104 0.000 0.842 395 D CB 0.732 41.476 40.800 -0.092 0.000 0.934 395 D HN 0.916 nan 8.370 nan 0.000 0.511 396 G N -0.831 107.914 108.800 -0.093 0.000 2.339 396 G HA2 -0.163 3.789 3.960 -0.012 0.000 0.209 396 G HA3 -0.163 3.789 3.960 -0.012 0.000 0.209 396 G C 1.072 175.930 174.900 -0.069 0.000 1.015 396 G CA 0.060 45.100 45.100 -0.099 0.000 0.635 396 G HN 0.770 nan 8.290 nan 0.000 0.499 397 G N -0.411 108.355 108.800 -0.056 0.000 2.535 397 G HA2 0.352 4.305 3.960 -0.012 0.000 0.191 397 G HA3 0.352 4.305 3.960 -0.012 0.000 0.191 397 G C 0.088 174.960 174.900 -0.047 0.000 1.242 397 G CA 0.573 45.652 45.100 -0.035 0.000 0.797 397 G HN 0.440 nan 8.290 nan 0.000 0.863 398 N N 0.351 119.013 118.700 -0.063 0.000 2.269 398 N HA 0.572 5.305 4.740 -0.012 0.000 0.304 398 N C -1.315 174.145 175.510 -0.084 0.000 1.072 398 N CA -0.243 52.759 53.050 -0.080 0.000 0.802 398 N CB 3.007 41.456 38.487 -0.063 0.000 1.348 398 N HN -0.133 nan 8.380 nan 0.000 0.484 399 V N 2.110 121.954 119.914 -0.117 0.000 2.459 399 V HA 0.379 4.492 4.120 -0.012 0.000 0.295 399 V C -0.224 175.821 176.094 -0.082 0.000 1.029 399 V CA -0.870 61.371 62.300 -0.100 0.000 0.874 399 V CB 1.440 33.168 31.823 -0.157 0.000 0.985 399 V HN 0.548 nan 8.190 nan 0.000 0.438 400 N N 3.095 121.776 118.700 -0.031 0.000 2.399 400 N HA 0.549 5.281 4.740 -0.012 0.000 0.295 400 N C -0.973 174.492 175.510 -0.074 0.000 1.048 400 N CA -0.385 52.614 53.050 -0.085 0.000 0.886 400 N CB 2.596 41.054 38.487 -0.047 0.000 1.185 400 N HN 0.359 nan 8.380 nan 0.000 0.487 401 V N 2.903 122.709 119.914 -0.181 0.000 2.370 401 V HA 0.362 4.474 4.120 -0.012 0.000 0.283 401 V C -0.950 175.020 176.094 -0.207 0.000 1.023 401 V CA -0.582 61.671 62.300 -0.078 0.000 0.857 401 V CB 0.060 31.890 31.823 0.013 0.000 0.985 401 V HN 0.512 nan 8.190 nan 0.000 0.443 402 Y N 1.778 122.094 120.300 0.027 0.000 2.393 402 Y HA 0.460 5.004 4.550 -0.010 0.000 0.341 402 Y C 0.176 176.073 175.900 -0.005 0.000 0.988 402 Y CA -0.989 57.120 58.100 0.016 0.000 1.078 402 Y CB 1.592 40.056 38.460 0.007 0.000 1.203 402 Y HN 0.643 nan 8.280 nan 0.000 0.453 403 D N 3.926 124.415 120.400 0.148 0.000 2.317 403 D HA 0.154 4.787 4.640 -0.012 0.000 0.252 403 D C 0.196 176.530 176.300 0.058 0.000 1.174 403 D CA -0.119 53.927 54.000 0.076 0.000 0.866 403 D CB 0.587 41.424 40.800 0.062 0.000 1.127 403 D HN 0.596 nan 8.370 nan 0.000 0.467 404 I N 0.939 121.493 120.570 -0.026 0.000 3.762 404 I HA 0.180 4.342 4.170 -0.012 0.000 0.333 404 I C 1.104 177.129 176.117 -0.153 0.000 1.566 404 I CA -0.474 60.778 61.300 -0.080 0.000 1.129 404 I CB 0.170 38.039 38.000 -0.217 0.000 1.218 404 I HN 0.192 nan 8.210 nan 0.000 0.456 405 S N -0.373 115.273 115.700 -0.091 0.000 2.442 405 S HA 0.029 4.492 4.470 -0.012 0.000 0.236 405 S C 0.937 175.502 174.600 -0.057 0.000 1.007 405 S CA 0.542 58.693 58.200 -0.082 0.000 0.965 405 S CB -0.314 62.875 63.200 -0.019 0.000 0.773 405 S HN 0.588 nan 8.310 nan 0.000 0.504 406 Q N 0.466 120.247 119.800 -0.032 0.000 2.359 406 Q HA 0.430 4.763 4.340 -0.012 0.000 0.275 406 Q C -2.188 173.807 176.000 -0.008 0.000 1.082 406 Q CA -2.371 53.423 55.803 -0.015 0.000 0.849 406 Q CB 0.989 29.727 28.738 -0.000 0.000 1.377 406 Q HN -0.003 nan 8.270 nan 0.000 0.452 407 P HA -0.171 nan 4.420 nan 0.000 0.215 407 P C -0.141 177.156 177.300 -0.005 0.000 1.157 407 P CA 1.312 64.397 63.100 -0.025 0.000 0.874 407 P CB 0.332 32.004 31.700 -0.047 0.000 0.790 408 E N 0.344 120.545 120.200 0.002 0.000 2.180 408 E HA 0.151 4.494 4.350 -0.012 0.000 0.283 408 E C -2.213 174.422 176.600 0.060 0.000 1.061 408 E CA -2.549 53.864 56.400 0.022 0.000 0.861 408 E CB 0.281 29.988 29.700 0.013 0.000 1.056 408 E HN 0.056 nan 8.360 nan 0.000 0.407 409 P HA 0.056 nan 4.420 nan 0.000 0.271 409 P C -1.244 176.172 177.300 0.194 0.000 1.218 409 P CA 0.095 63.270 63.100 0.125 0.000 0.780 409 P CB 0.555 32.281 31.700 0.042 0.000 0.901 410 K N 2.074 122.605 120.400 0.219 0.000 2.307 410 K HA 0.352 4.664 4.320 -0.012 0.000 0.263 410 K C -0.568 176.146 176.600 0.191 0.000 0.973 410 K CA -1.051 55.346 56.287 0.182 0.000 0.846 410 K CB 1.200 33.757 32.500 0.096 0.000 1.100 410 K HN 0.311 nan 8.250 nan 0.000 0.438 411 L N 4.686 125.980 121.223 0.118 0.000 2.455 411 L HA 0.058 4.390 4.340 -0.012 0.000 0.272 411 L C 0.288 177.070 176.870 -0.146 0.000 1.174 411 L CA 0.647 55.343 54.840 -0.239 0.000 0.869 411 L CB 0.249 42.165 42.059 -0.238 0.000 1.130 411 L HN 0.760 nan 8.230 nan 0.000 0.474 412 L N 4.621 125.735 121.223 -0.182 0.000 2.349 412 L HA 0.322 4.655 4.340 -0.012 0.000 0.200 412 L C 0.686 177.511 176.870 -0.075 0.000 1.064 412 L CA 0.102 54.898 54.840 -0.073 0.000 0.821 412 L CB -0.159 41.892 42.059 -0.013 0.000 1.027 412 L HN 0.793 nan 8.230 nan 0.000 0.476 413 R N -1.425 119.006 120.500 -0.115 0.000 2.728 413 R HA 0.431 4.763 4.340 -0.012 0.000 0.274 413 R C -1.570 174.661 176.300 -0.115 0.000 1.032 413 R CA -0.688 55.360 56.100 -0.086 0.000 0.866 413 R CB 1.274 31.552 30.300 -0.037 0.000 1.263 413 R HN -0.308 nan 8.270 nan 0.000 0.475 414 T N 1.832 116.332 114.554 -0.089 0.000 2.829 414 T HA 0.502 4.844 4.350 -0.012 0.000 0.280 414 T C -0.098 174.553 174.700 -0.082 0.000 0.999 414 T CA -0.660 61.385 62.100 -0.091 0.000 0.983 414 T CB 1.056 69.877 68.868 -0.078 0.000 0.968 414 T HN 0.384 nan 8.240 nan 0.000 0.446 415 I N 3.114 123.616 120.570 -0.112 0.000 2.307 415 I HA 0.263 4.426 4.170 -0.012 0.000 0.287 415 I C 0.517 176.545 176.117 -0.149 0.000 1.054 415 I CA -0.531 60.677 61.300 -0.153 0.000 1.218 415 I CB 0.687 38.517 38.000 -0.282 0.000 1.398 415 I HN 0.537 nan 8.210 nan 0.000 0.475 416 E N 4.137 124.282 120.200 -0.091 0.000 2.331 416 E HA 0.363 4.705 4.350 -0.012 0.000 0.272 416 E C 0.913 177.479 176.600 -0.056 0.000 1.036 416 E CA 0.067 56.427 56.400 -0.066 0.000 0.864 416 E CB 0.998 30.673 29.700 -0.040 0.000 1.035 416 E HN 0.823 nan 8.360 nan 0.000 0.408 417 G N 2.162 110.939 108.800 -0.040 0.000 2.249 417 G HA2 -0.335 3.617 3.960 -0.012 0.000 0.273 417 G HA3 -0.335 3.617 3.960 -0.012 0.000 0.273 417 G C 0.807 175.729 174.900 0.038 0.000 1.036 417 G CA 0.366 45.465 45.100 -0.001 0.000 0.824 417 G HN 0.625 nan 8.290 nan 0.000 0.504 418 A N -1.372 121.428 122.820 -0.035 0.000 2.067 418 A HA 0.659 4.971 4.320 -0.012 0.000 0.219 418 A C 1.556 179.320 177.584 0.300 0.000 1.158 418 A CA 2.136 54.160 52.037 -0.023 0.000 0.661 418 A CB 0.039 18.821 19.000 -0.362 0.000 0.801 418 A HN 2.358 nan 8.150 nan 0.000 0.452 419 A N -1.861 121.071 122.820 0.185 0.000 2.599 419 A HA 0.625 4.938 4.320 -0.012 0.000 0.290 419 A C 0.111 177.759 177.584 0.107 0.000 1.101 419 A CA -0.084 52.084 52.037 0.219 0.000 0.674 419 A CB 0.290 19.359 19.000 0.116 0.000 1.277 419 A HN 0.084 nan 8.150 nan 0.000 0.419 420 E N -0.380 119.877 120.200 0.094 0.000 2.140 420 E HA 0.338 4.681 4.350 -0.012 0.000 0.191 420 E C 0.449 177.055 176.600 0.009 0.000 0.973 420 E CA 0.974 57.405 56.400 0.051 0.000 0.829 420 E CB 0.401 30.142 29.700 0.068 0.000 0.781 420 E HN 0.849 nan 8.360 nan 0.000 0.466 421 A N 1.155 123.969 122.820 -0.011 0.000 3.124 421 A HA 0.309 4.622 4.320 -0.012 0.000 0.295 421 A C -0.845 176.680 177.584 -0.099 0.000 1.199 421 A CA -0.426 51.576 52.037 -0.057 0.000 0.845 421 A CB 1.034 20.020 19.000 -0.023 0.000 1.381 421 A HN -0.009 nan 8.150 nan 0.000 0.537 422 S N 1.255 116.890 115.700 -0.108 0.000 2.502 422 S HA 0.700 5.163 4.470 -0.012 0.000 0.304 422 S C 0.029 174.531 174.600 -0.163 0.000 1.097 422 S CA -0.467 57.657 58.200 -0.127 0.000 1.045 422 S CB 0.765 63.920 63.200 -0.074 0.000 1.019 422 S HN 0.584 nan 8.310 nan 0.000 0.481 423 L N 3.893 124.987 121.223 -0.215 0.000 3.014 423 L HA 0.467 4.800 4.340 -0.012 0.000 0.263 423 L C 0.271 177.053 176.870 -0.145 0.000 1.207 423 L CA 0.021 54.717 54.840 -0.240 0.000 1.017 423 L CB 0.374 42.146 42.059 -0.477 0.000 1.360 423 L HN 0.622 nan 8.230 nan 0.000 0.560 424 Q N 0.941 120.680 119.800 -0.102 0.000 2.281 424 Q HA 0.463 4.796 4.340 -0.012 0.000 0.263 424 Q C -2.026 173.961 176.000 -0.022 0.000 0.989 424 Q CA -0.162 55.614 55.803 -0.044 0.000 0.852 424 Q CB 3.648 32.356 28.738 -0.049 0.000 1.337 424 Q HN -0.059 nan 8.270 nan 0.000 0.418 425 V N 3.609 123.520 119.914 -0.005 0.000 2.823 425 V HA 0.637 4.749 4.120 -0.012 0.000 0.312 425 V C -1.726 174.359 176.094 -0.015 0.000 1.072 425 V CA -0.138 62.150 62.300 -0.021 0.000 0.937 425 V CB 2.388 34.166 31.823 -0.074 0.000 1.013 425 V HN 0.914 nan 8.190 nan 0.000 0.430 426 Q N 4.269 124.072 119.800 0.005 0.000 2.345 426 Q HA 0.498 4.831 4.340 -0.012 0.000 0.275 426 Q C -1.658 174.385 176.000 0.073 0.000 1.063 426 Q CA -0.498 55.339 55.803 0.056 0.000 0.819 426 Q CB 2.972 31.772 28.738 0.103 0.000 1.356 426 Q HN 0.704 nan 8.270 nan 0.000 0.418 427 F N 1.032 121.064 119.950 0.137 0.000 2.418 427 F HA 0.080 4.600 4.527 -0.013 0.000 0.341 427 F C 1.067 177.019 175.800 0.254 0.000 1.120 427 F CA -0.113 57.990 58.000 0.172 0.000 1.232 427 F CB 0.514 39.561 39.000 0.077 0.000 1.175 427 F HN 0.450 nan 8.300 nan 0.000 0.569 428 H N 4.890 124.260 119.070 0.500 0.000 2.886 428 H HA 0.088 4.637 4.556 -0.012 0.000 0.329 428 H C -2.164 173.314 175.328 0.249 0.000 1.044 428 H CA -1.551 54.737 56.048 0.400 0.000 1.456 428 H CB 0.832 30.829 29.762 0.392 0.000 1.464 428 H HN 0.253 nan 8.280 nan 0.000 0.573 429 P HA 0.016 nan 4.420 nan 0.000 0.271 429 P C -0.373 177.073 177.300 0.243 0.000 1.216 429 P CA -0.048 63.155 63.100 0.173 0.000 0.776 429 P CB 1.244 32.978 31.700 0.056 0.000 0.881 430 V N 0.000 119.997 119.914 0.138 0.000 2.409 430 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 430 V CA 0.000 62.364 62.300 0.107 0.000 1.235 430 V CB 0.000 31.878 31.823 0.093 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556