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 2hkm_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 0.658 120.863 120.200 0.008 0.000 2.299 74 E HA 0.585 4.937 4.350 0.003 0.000 0.265 74 E C -1.266 175.343 176.600 0.014 0.000 0.911 74 E CA -1.065 55.341 56.400 0.010 0.000 0.789 74 E CB 2.961 32.665 29.700 0.007 0.000 1.246 74 E HN 0.146 nan 8.360 nan 0.000 0.427 75 V N 2.244 122.170 119.914 0.020 0.000 2.638 75 V HA 0.200 4.322 4.120 0.003 0.000 0.306 75 V C -0.852 175.264 176.094 0.036 0.000 1.052 75 V CA -0.891 61.425 62.300 0.025 0.000 0.885 75 V CB 1.788 33.627 31.823 0.026 0.000 0.999 75 V HN 0.506 nan 8.190 nan 0.000 0.424 76 L N 5.590 126.835 121.223 0.036 0.000 2.410 76 L HA 0.615 4.957 4.340 0.003 0.000 0.273 76 L C 0.504 177.416 176.870 0.071 0.000 1.144 76 L CA 0.952 55.822 54.840 0.050 0.000 0.863 76 L CB 0.999 43.082 42.059 0.040 0.000 1.140 76 L HN 0.957 nan 8.230 nan 0.000 0.463 77 T N 1.866 116.494 114.554 0.123 0.000 2.908 77 T HA 0.905 5.257 4.350 0.003 0.000 0.290 77 T C 0.049 174.865 174.700 0.193 0.000 1.034 77 T CA -0.274 61.914 62.100 0.146 0.000 1.010 77 T CB 1.622 70.606 68.868 0.193 0.000 1.068 77 T HN 0.780 nan 8.240 nan 0.000 0.481 78 G N -1.211 107.625 108.800 0.060 0.000 2.938 78 G HA2 0.612 4.574 3.960 0.003 0.000 0.258 78 G HA3 0.612 4.574 3.960 0.003 0.000 0.258 78 G C 0.778 175.552 174.900 -0.209 0.000 1.356 78 G CA -0.583 44.538 45.100 0.035 0.000 1.052 78 G HN 1.951 nan 8.290 nan 0.000 0.550 79 G N -1.716 107.006 108.800 -0.130 0.000 2.157 79 G HA2 -0.219 3.743 3.960 0.003 0.000 0.248 79 G HA3 -0.219 3.743 3.960 0.003 0.000 0.248 79 G C 0.354 175.124 174.900 -0.217 0.000 0.979 79 G CA 0.420 45.415 45.100 -0.175 0.000 0.650 79 G HN 0.801 nan 8.290 nan 0.000 0.529 80 H N 0.610 119.701 119.070 0.034 0.000 2.551 80 H HA 0.563 5.120 4.556 0.001 0.000 0.358 80 H C 0.443 175.791 175.328 0.034 0.000 1.151 80 H CA 0.651 56.716 56.048 0.029 0.000 1.374 80 H CB 1.373 31.150 29.762 0.024 0.000 1.473 80 H HN 0.228 nan 8.280 nan 0.000 0.574 81 S N 0.565 116.361 115.700 0.159 0.000 2.687 81 S HA 0.196 4.668 4.470 0.003 0.000 0.283 81 S C 0.216 174.863 174.600 0.078 0.000 1.170 81 S CA -0.912 57.347 58.200 0.099 0.000 1.008 81 S CB 1.626 64.866 63.200 0.068 0.000 1.026 81 S HN 0.299 nan 8.310 nan 0.000 0.541 82 V N 3.009 122.954 119.914 0.052 0.000 2.694 82 V HA -0.024 4.098 4.120 0.003 0.000 0.306 82 V C 1.635 177.726 176.094 -0.005 0.000 1.054 82 V CA 0.748 63.055 62.300 0.011 0.000 1.161 82 V CB 0.867 32.691 31.823 0.001 0.000 0.916 82 V HN 1.136 nan 8.190 nan 0.000 0.490 83 S N 3.172 118.857 115.700 -0.025 0.000 2.461 83 S HA 0.179 4.651 4.470 0.003 0.000 0.228 83 S C 0.759 175.337 174.600 -0.038 0.000 1.005 83 S CA 0.396 58.579 58.200 -0.029 0.000 0.942 83 S CB 0.062 63.238 63.200 -0.039 0.000 0.776 83 S HN 1.078 nan 8.310 nan 0.000 0.514 84 A N 2.508 125.296 122.820 -0.053 0.000 2.320 84 A HA 0.772 5.094 4.320 0.003 0.000 0.334 84 A C -2.706 174.839 177.584 -0.065 0.000 1.147 84 A CA -2.302 49.697 52.037 -0.063 0.000 0.820 84 A CB 0.506 19.457 19.000 -0.083 0.000 1.218 84 A HN 0.280 nan 8.150 nan 0.000 0.482 85 P HA 0.074 nan 4.420 nan 0.000 0.269 85 P C 0.281 177.519 177.300 -0.104 0.000 1.215 85 P CA 0.046 63.105 63.100 -0.069 0.000 0.780 85 P CB 0.525 32.194 31.700 -0.050 0.000 0.898 86 Q N 1.054 120.753 119.800 -0.169 0.000 2.152 86 Q HA -0.238 4.104 4.340 0.003 0.000 0.206 86 Q C 1.875 177.758 176.000 -0.195 0.000 0.985 86 Q CA 1.964 57.528 55.803 -0.397 0.000 0.863 86 Q CB -0.167 28.219 28.738 -0.587 0.000 0.904 86 Q HN 0.658 nan 8.270 nan 0.000 0.422 87 E N 0.121 120.294 120.200 -0.045 0.000 2.333 87 E HA -0.174 4.178 4.350 0.003 0.000 0.198 87 E C 0.841 177.555 176.600 0.190 0.000 1.007 87 E CA 0.982 57.438 56.400 0.093 0.000 0.845 87 E CB -0.082 29.660 29.700 0.070 0.000 0.766 87 E HN 0.279 nan 8.360 nan 0.000 0.507 88 N N 0.528 119.264 118.700 0.059 0.000 2.353 88 N HA 0.069 4.811 4.740 0.003 0.000 0.185 88 N C -0.219 175.357 175.510 0.110 0.000 1.098 88 N CA 0.174 53.196 53.050 -0.047 0.000 0.872 88 N CB 0.306 38.681 38.487 -0.186 0.000 0.970 88 N HN 0.133 nan 8.380 nan 0.000 0.467 89 R N 0.770 121.372 120.500 0.171 0.000 2.404 89 R HA 0.501 4.843 4.340 0.003 0.000 0.291 89 R C 0.149 176.513 176.300 0.107 0.000 1.025 89 R CA -0.453 55.680 56.100 0.055 0.000 0.991 89 R CB 1.484 31.789 30.300 0.007 0.000 1.053 89 R HN 0.128 nan 8.270 nan 0.000 0.479 90 I N -1.501 118.976 120.570 -0.155 0.000 3.002 90 I HA 0.526 4.698 4.170 0.003 0.000 0.310 90 I C -1.367 174.428 176.117 -0.537 0.000 1.087 90 I CA -1.295 59.871 61.300 -0.224 0.000 1.017 90 I CB 2.040 39.903 38.000 -0.229 0.000 1.226 90 I HN 0.433 nan 8.210 nan 0.000 0.443 91 Y N 2.923 123.220 120.300 -0.004 0.000 2.332 91 Y HA 0.558 5.110 4.550 0.003 0.000 0.326 91 Y C -0.567 175.331 175.900 -0.003 0.000 0.978 91 Y CA -0.882 57.222 58.100 0.007 0.000 1.205 91 Y CB 2.098 40.549 38.460 -0.015 0.000 1.131 91 Y HN 0.274 nan 8.280 nan 0.000 0.462 92 V N 5.234 125.215 119.914 0.113 0.000 2.333 92 V HA 0.228 4.350 4.120 0.003 0.000 0.274 92 V C -0.005 176.096 176.094 0.013 0.000 1.028 92 V CA -0.692 61.649 62.300 0.070 0.000 0.851 92 V CB 1.046 32.945 31.823 0.126 0.000 1.000 92 V HN 0.714 nan 8.190 nan 0.000 0.456 93 M N 4.867 124.448 119.600 -0.032 0.000 2.193 93 M HA 0.324 4.806 4.480 0.003 0.000 0.342 93 M C -0.326 175.887 176.300 -0.146 0.000 1.413 93 M CA -0.049 55.194 55.300 -0.096 0.000 1.191 93 M CB 0.129 32.669 32.600 -0.100 0.000 1.633 93 M HN 0.563 nan 8.290 nan 0.000 0.458 94 D N 2.459 122.733 120.400 -0.210 0.000 2.380 94 D HA 0.165 4.807 4.640 0.003 0.000 0.230 94 D C 0.836 177.038 176.300 -0.163 0.000 1.154 94 D CA 0.160 54.040 54.000 -0.201 0.000 0.859 94 D CB 0.973 41.583 40.800 -0.317 0.000 1.045 94 D HN 0.757 nan 8.370 nan 0.000 0.495 95 S N 2.107 117.727 115.700 -0.132 0.000 2.423 95 S HA -0.127 4.345 4.470 0.003 0.000 0.231 95 S C 1.137 175.704 174.600 -0.056 0.000 1.014 95 S CA 0.382 58.516 58.200 -0.110 0.000 0.965 95 S CB -0.439 62.713 63.200 -0.080 0.000 0.785 95 S HN 0.486 nan 8.310 nan 0.000 0.495 96 V N 1.736 121.638 119.914 -0.020 0.000 5.726 96 V HA -0.240 3.882 4.120 0.003 0.000 0.260 96 V C 0.809 176.927 176.094 0.040 0.000 0.657 96 V CA 0.996 63.313 62.300 0.028 0.000 0.584 96 V CB -2.937 28.909 31.823 0.038 0.000 0.241 96 V HN 0.616 nan 8.190 nan 0.000 0.652 97 F N 1.043 120.933 119.950 -0.101 0.000 2.192 97 F HA -0.227 4.303 4.527 0.004 0.000 0.301 97 F C 2.012 177.740 175.800 -0.121 0.000 1.079 97 F CA 2.551 60.484 58.000 -0.111 0.000 1.303 97 F CB 0.038 38.970 39.000 -0.113 0.000 1.024 97 F HN 0.449 nan 8.300 nan 0.000 0.494 98 M N -0.664 118.900 119.600 -0.061 0.000 2.279 98 M HA -0.143 4.339 4.480 0.003 0.000 0.264 98 M C 0.118 176.001 176.300 -0.695 0.000 1.062 98 M CA 1.758 56.866 55.300 -0.319 0.000 1.099 98 M CB -0.344 32.109 32.600 -0.245 0.000 1.394 98 M HN 0.026 nan 8.290 nan 0.000 0.426 99 H N -0.317 118.719 119.070 -0.056 0.000 2.439 99 H HA 0.219 4.779 4.556 0.006 0.000 0.228 99 H C 0.322 175.621 175.328 -0.049 0.000 1.423 99 H CA -0.329 55.693 56.048 -0.043 0.000 1.386 99 H CB 0.207 29.963 29.762 -0.011 0.000 1.641 99 H HN 0.174 nan 8.280 nan 0.000 0.508 100 L N 2.180 123.370 121.223 -0.054 0.000 2.456 100 L HA -0.076 4.266 4.340 0.003 0.000 0.224 100 L C 2.240 179.112 176.870 0.004 0.000 1.148 100 L CA 1.621 56.391 54.840 -0.117 0.000 0.825 100 L CB -0.297 41.574 42.059 -0.313 0.000 0.937 100 L HN 0.442 nan 8.230 nan 0.000 0.450 101 T N -4.105 110.559 114.554 0.184 0.000 3.113 101 T HA -0.101 4.251 4.350 0.003 0.000 0.263 101 T C 1.219 175.987 174.700 0.114 0.000 1.143 101 T CA 0.853 63.091 62.100 0.229 0.000 1.090 101 T CB -0.291 68.698 68.868 0.202 0.000 0.922 101 T HN 0.506 nan 8.240 nan 0.000 0.521 102 E N 1.873 122.118 120.200 0.075 0.000 2.989 102 E HA 0.226 4.578 4.350 0.003 0.000 0.207 102 E C -0.083 176.525 176.600 0.015 0.000 0.989 102 E CA -0.376 56.055 56.400 0.052 0.000 1.186 102 E CB 0.452 30.188 29.700 0.059 0.000 1.141 102 E HN 0.633 nan 8.360 nan 0.000 0.454 103 S N 1.249 116.931 115.700 -0.031 0.000 2.569 103 S HA 0.235 4.707 4.470 0.003 0.000 0.274 103 S C 0.224 174.773 174.600 -0.086 0.000 1.353 103 S CA -0.428 57.722 58.200 -0.083 0.000 1.023 103 S CB 1.076 64.193 63.200 -0.138 0.000 0.876 103 S HN 0.403 nan 8.310 nan 0.000 0.540 104 R N -0.418 119.998 120.500 -0.140 0.000 2.712 104 R HA 0.494 4.836 4.340 0.003 0.000 0.272 104 R C -2.247 173.921 176.300 -0.220 0.000 1.032 104 R CA -0.906 55.107 56.100 -0.145 0.000 0.874 104 R CB 0.467 30.725 30.300 -0.070 0.000 1.256 104 R HN 0.500 nan 8.270 nan 0.000 0.468 105 V N 2.297 122.120 119.914 -0.152 0.000 2.394 105 V HA 0.373 4.495 4.120 0.003 0.000 0.282 105 V C -0.358 175.742 176.094 0.009 0.000 1.031 105 V CA -0.746 61.500 62.300 -0.090 0.000 0.881 105 V CB 0.997 32.807 31.823 -0.020 0.000 0.982 105 V HN 0.574 nan 8.190 nan 0.000 0.451 106 H N 2.992 122.090 119.070 0.046 0.000 2.489 106 H HA 0.547 5.105 4.556 0.003 0.000 0.322 106 H C -0.410 174.823 175.328 -0.159 0.000 1.091 106 H CA -0.706 55.336 56.048 -0.010 0.000 1.291 106 H CB 1.847 31.772 29.762 0.272 0.000 1.436 106 H HN 0.407 nan 8.280 nan 0.000 0.480 107 V N 5.367 125.047 119.914 -0.390 0.000 2.394 107 V HA 0.252 4.374 4.120 0.003 0.000 0.282 107 V C -0.536 175.178 176.094 -0.633 0.000 1.031 107 V CA -0.606 61.394 62.300 -0.499 0.000 0.881 107 V CB 0.319 31.870 31.823 -0.453 0.000 0.982 107 V HN 0.611 nan 8.190 nan 0.000 0.451 108 Y N 1.375 121.455 120.300 -0.367 0.000 2.570 108 Y HA 0.452 5.005 4.550 0.005 0.000 0.345 108 Y C 0.104 175.898 175.900 -0.177 0.000 1.014 108 Y CA -0.904 57.062 58.100 -0.224 0.000 1.063 108 Y CB 1.822 40.216 38.460 -0.109 0.000 1.272 108 Y HN 0.555 nan 8.280 nan 0.000 0.477 109 D N 1.402 121.834 120.400 0.054 0.000 2.313 109 D HA 0.012 4.654 4.640 0.003 0.000 0.239 109 D C 0.309 176.620 176.300 0.018 0.000 1.142 109 D CA -0.247 53.740 54.000 -0.021 0.000 0.847 109 D CB 0.674 41.430 40.800 -0.072 0.000 1.082 109 D HN 0.612 nan 8.370 nan 0.000 0.480 110 Y N 1.886 122.203 120.300 0.028 0.000 2.509 110 Y HA -0.063 4.489 4.550 0.003 0.000 0.293 110 Y C 1.964 177.883 175.900 0.031 0.000 1.133 110 Y CA 1.263 59.373 58.100 0.017 0.000 1.283 110 Y CB -0.800 37.676 38.460 0.027 0.000 1.001 110 Y HN 0.294 nan 8.280 nan 0.000 0.555 111 T N -1.495 112.780 114.554 -0.466 0.000 3.023 111 T HA -0.076 4.276 4.350 0.003 0.000 0.266 111 T C 0.989 175.630 174.700 -0.097 0.000 1.093 111 T CA 1.156 63.074 62.100 -0.303 0.000 1.129 111 T CB -0.471 68.170 68.868 -0.378 0.000 0.899 111 T HN 0.631 nan 8.240 nan 0.000 0.491 112 N N -0.552 118.109 118.700 -0.065 0.000 2.036 112 N HA 0.238 4.980 4.740 0.003 0.000 0.228 112 N C 1.279 176.801 175.510 0.021 0.000 1.368 112 N CA 0.328 53.366 53.050 -0.020 0.000 0.846 112 N CB -0.069 38.399 38.487 -0.032 0.000 1.145 112 N HN 0.509 nan 8.380 nan 0.000 0.502 113 G N 0.822 109.654 108.800 0.052 0.000 2.162 113 G HA2 -0.374 3.588 3.960 0.003 0.000 0.260 113 G HA3 -0.374 3.588 3.960 0.003 0.000 0.260 113 G C -0.163 174.888 174.900 0.251 0.000 0.976 113 G CA 0.559 45.729 45.100 0.116 0.000 0.655 113 G HN 0.684 nan 8.290 nan 0.000 0.533 114 K N -0.061 120.437 120.400 0.163 0.000 2.298 114 K HA 0.468 4.790 4.320 0.003 0.000 0.280 114 K C -0.007 176.639 176.600 0.077 0.000 1.032 114 K CA -0.881 55.479 56.287 0.123 0.000 0.958 114 K CB 0.135 32.651 32.500 0.028 0.000 0.978 114 K HN 0.071 nan 8.250 nan 0.000 0.472 115 F N 5.871 125.690 119.950 -0.219 0.000 2.506 115 F HA 0.091 4.620 4.527 0.003 0.000 0.371 115 F C 0.398 175.985 175.800 -0.355 0.000 1.078 115 F CA 0.047 57.675 58.000 -0.620 0.000 1.195 115 F CB 0.440 39.111 39.000 -0.548 0.000 1.099 115 F HN 0.533 nan 8.300 nan 0.000 0.548 116 L N 5.010 125.782 121.223 -0.752 0.000 2.575 116 L HA 0.474 4.816 4.340 0.003 0.000 0.228 116 L C 1.040 177.652 176.870 -0.431 0.000 1.075 116 L CA 0.391 54.973 54.840 -0.429 0.000 0.867 116 L CB -0.253 41.609 42.059 -0.328 0.000 1.097 116 L HN 0.850 nan 8.230 nan 0.000 0.485 117 G N 0.453 108.752 108.800 -0.835 0.000 2.343 117 G HA2 0.410 4.372 3.960 0.003 0.000 0.289 117 G HA3 0.410 4.372 3.960 0.003 0.000 0.289 117 G C -1.701 172.920 174.900 -0.465 0.000 1.295 117 G CA -0.231 44.615 45.100 -0.424 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.961 117.585 119.600 -0.090 0.000 2.682 118 M HA 0.818 5.300 4.480 0.003 0.000 0.272 118 M C -1.579 174.715 176.300 -0.009 0.000 1.232 118 M CA -0.962 54.349 55.300 0.018 0.000 0.849 118 M CB 1.808 34.564 32.600 0.261 0.000 1.695 118 M HN 0.860 nan 8.290 nan 0.000 0.481 119 V N 2.129 121.980 119.914 -0.105 0.000 2.443 119 V HA 0.688 4.810 4.120 0.003 0.000 0.293 119 V C -2.369 173.551 176.094 -0.291 0.000 1.021 119 V CA -1.241 60.832 62.300 -0.379 0.000 0.848 119 V CB 1.968 33.380 31.823 -0.685 0.000 0.998 119 V HN 0.818 nan 8.190 nan 0.000 0.424 120 P HA 0.207 nan 4.420 nan 0.000 0.271 120 P C 0.231 177.494 177.300 -0.061 0.000 1.216 120 P CA 0.090 63.166 63.100 -0.039 0.000 0.771 120 P CB 1.018 32.778 31.700 0.100 0.000 0.864 121 T N -0.874 113.649 114.554 -0.052 0.000 3.393 121 T HA 0.534 4.886 4.350 0.003 0.000 0.298 121 T C 0.732 175.377 174.700 -0.091 0.000 1.004 121 T CA 0.288 62.347 62.100 -0.068 0.000 0.956 121 T CB -0.440 68.362 68.868 -0.109 0.000 1.182 121 T HN 0.598 nan 8.240 nan 0.000 0.497 122 A N 1.905 124.696 122.820 -0.049 0.000 5.578 122 A HA -0.172 4.150 4.320 0.003 0.000 0.312 122 A C -0.017 177.559 177.584 -0.013 0.000 1.861 122 A CA 0.840 52.842 52.037 -0.058 0.000 0.719 122 A CB -1.756 17.052 19.000 -0.321 0.000 1.323 122 A HN 1.130 nan 8.150 nan 0.000 0.387 123 F N 3.236 123.096 119.950 -0.151 0.000 2.444 123 F HA 0.454 4.982 4.527 0.002 0.000 0.360 123 F C 1.281 177.046 175.800 -0.058 0.000 1.106 123 F CA 0.502 58.456 58.000 -0.077 0.000 1.170 123 F CB -0.225 38.749 39.000 -0.043 0.000 1.113 123 F HN 0.837 nan 8.300 nan 0.000 0.521 124 N N 4.083 122.393 118.700 -0.650 0.000 2.696 124 N HA -0.170 4.572 4.740 0.003 0.000 0.256 124 N C 0.112 175.519 175.510 -0.173 0.000 1.031 124 N CA 0.209 52.955 53.050 -0.506 0.000 0.730 124 N CB -0.802 37.237 38.487 -0.747 0.000 0.894 124 N HN 0.966 nan 8.380 nan 0.000 0.544 125 G N 0.822 109.528 108.800 -0.156 0.000 2.544 125 G HA2 0.174 4.136 3.960 0.003 0.000 0.242 125 G HA3 0.174 4.136 3.960 0.003 0.000 0.242 125 G C -0.395 174.451 174.900 -0.091 0.000 1.247 125 G CA -0.092 44.954 45.100 -0.090 0.000 0.840 125 G HN 0.584 nan 8.290 nan 0.000 0.578 126 H N -0.929 118.016 119.070 -0.208 0.000 2.670 126 H HA 0.650 5.208 4.556 0.003 0.000 0.361 126 H C -0.892 174.405 175.328 -0.053 0.000 1.169 126 H CA -0.651 55.305 56.048 -0.154 0.000 1.198 126 H CB 2.579 32.185 29.762 -0.261 0.000 1.700 126 H HN 0.408 nan 8.280 nan 0.000 0.542 127 V N 1.685 121.764 119.914 0.276 0.000 3.012 127 V HA 0.311 4.433 4.120 0.003 0.000 0.307 127 V C -1.587 174.694 176.094 0.312 0.000 1.166 127 V CA -0.425 62.050 62.300 0.291 0.000 0.974 127 V CB 2.471 34.334 31.823 0.067 0.000 1.040 127 V HN 0.999 nan 8.190 nan 0.000 0.428 128 Q N 3.551 123.459 119.800 0.180 0.000 2.534 128 Q HA 0.793 5.135 4.340 0.003 0.000 0.290 128 Q C -2.185 173.664 176.000 -0.252 0.000 0.991 128 Q CA -0.918 54.854 55.803 -0.052 0.000 0.783 128 Q CB 2.416 31.082 28.738 -0.121 0.000 1.470 128 Q HN 0.486 nan 8.270 nan 0.000 0.406 129 V N 1.695 121.383 119.914 -0.377 0.000 2.547 129 V HA 0.417 4.539 4.120 0.003 0.000 0.299 129 V C 0.182 175.985 176.094 -0.484 0.000 1.040 129 V CA -0.479 61.484 62.300 -0.561 0.000 0.913 129 V CB 1.567 32.956 31.823 -0.723 0.000 0.992 129 V HN 0.920 nan 8.190 nan 0.000 0.449 130 S N 3.188 118.500 115.700 -0.645 0.000 2.563 130 S HA 0.036 4.508 4.470 0.003 0.000 0.284 130 S C 0.966 175.445 174.600 -0.202 0.000 1.331 130 S CA -0.255 57.693 58.200 -0.421 0.000 1.047 130 S CB 0.240 63.196 63.200 -0.407 0.000 0.859 130 S HN 0.694 nan 8.310 nan 0.000 0.514 131 N N 2.155 120.806 118.700 -0.083 0.000 2.205 131 N HA -0.128 4.614 4.740 0.003 0.000 0.186 131 N C 1.085 176.580 175.510 -0.026 0.000 1.015 131 N CA 1.574 54.598 53.050 -0.042 0.000 0.862 131 N CB -0.571 37.912 38.487 -0.006 0.000 0.986 131 N HN 0.943 nan 8.380 nan 0.000 0.429 132 D N -1.072 119.313 120.400 -0.025 0.000 2.349 132 D HA 0.079 4.721 4.640 0.003 0.000 0.224 132 D C 1.244 177.557 176.300 0.021 0.000 1.029 132 D CA 0.704 54.705 54.000 0.001 0.000 0.879 132 D CB -0.484 40.319 40.800 0.005 0.000 0.906 132 D HN 0.212 nan 8.370 nan 0.000 0.528 133 G N 0.639 109.431 108.800 -0.012 0.000 2.184 133 G HA2 -0.408 3.554 3.960 0.003 0.000 0.264 133 G HA3 -0.408 3.554 3.960 0.003 0.000 0.264 133 G C 1.106 176.082 174.900 0.127 0.000 0.975 133 G CA 0.657 45.809 45.100 0.087 0.000 0.642 133 G HN 0.491 nan 8.290 nan 0.000 0.536 134 K N -0.710 119.699 120.400 0.016 0.000 2.314 134 K HA 0.143 4.465 4.320 0.003 0.000 0.198 134 K C 0.757 177.352 176.600 -0.008 0.000 1.045 134 K CA 0.637 56.942 56.287 0.030 0.000 0.988 134 K CB 0.161 32.672 32.500 0.018 0.000 0.783 134 K HN 0.174 nan 8.250 nan 0.000 0.484 135 K N 0.783 121.105 120.400 -0.130 0.000 2.477 135 K HA 0.436 4.758 4.320 0.003 0.000 0.255 135 K C -0.701 175.671 176.600 -0.380 0.000 0.952 135 K CA -0.578 55.606 56.287 -0.171 0.000 0.826 135 K CB 2.262 34.679 32.500 -0.138 0.000 1.331 135 K HN -0.096 nan 8.250 nan 0.000 0.437 136 I N 2.120 122.568 120.570 -0.204 0.000 2.377 136 I HA 0.342 4.514 4.170 0.003 0.000 0.293 136 I C -0.625 175.466 176.117 -0.043 0.000 0.987 136 I CA -0.886 60.262 61.300 -0.252 0.000 1.185 136 I CB 0.848 38.776 38.000 -0.120 0.000 1.341 136 I HN 0.377 nan 8.210 nan 0.000 0.455 137 Y N 3.550 123.897 120.300 0.079 0.000 2.341 137 Y HA 0.492 5.044 4.550 0.003 0.000 0.337 137 Y C 0.635 176.744 175.900 0.349 0.000 1.014 137 Y CA -0.972 57.264 58.100 0.227 0.000 1.111 137 Y CB 1.970 40.523 38.460 0.154 0.000 1.194 137 Y HN 0.499 nan 8.280 nan 0.000 0.462 138 T N 1.261 116.116 114.554 0.502 0.000 2.924 138 T HA 0.686 5.038 4.350 0.003 0.000 0.291 138 T C -0.779 173.990 174.700 0.115 0.000 1.045 138 T CA -0.988 61.274 62.100 0.269 0.000 1.015 138 T CB 2.109 71.038 68.868 0.102 0.000 1.103 138 T HN 0.722 nan 8.240 nan 0.000 0.496 139 M N 2.264 121.701 119.600 -0.272 0.000 2.327 139 M HA 0.621 5.103 4.480 0.003 0.000 0.298 139 M C -1.167 175.009 176.300 -0.208 0.000 1.065 139 M CA -0.131 54.942 55.300 -0.379 0.000 0.916 139 M CB 1.978 33.968 32.600 -1.017 0.000 1.630 139 M HN 1.036 nan 8.290 nan 0.000 0.442 140 T N 1.554 116.036 114.554 -0.120 0.000 2.711 140 T HA 0.613 4.965 4.350 0.003 0.000 0.302 140 T C -1.587 173.036 174.700 -0.128 0.000 1.373 140 T CA -0.325 61.695 62.100 -0.133 0.000 1.000 140 T CB 2.164 70.904 68.868 -0.213 0.000 1.483 140 T HN 0.706 nan 8.240 nan 0.000 0.499 141 T N 2.057 116.522 114.554 -0.149 0.000 2.848 141 T HA 0.696 5.048 4.350 0.003 0.000 0.285 141 T C -1.599 172.945 174.700 -0.259 0.000 0.995 141 T CA -0.255 61.774 62.100 -0.119 0.000 0.970 141 T CB 0.602 69.494 68.868 0.041 0.000 0.976 141 T HN 0.437 nan 8.240 nan 0.000 0.441 142 Y N 1.042 121.304 120.300 -0.064 0.000 2.549 142 Y HA 0.639 5.191 4.550 0.002 0.000 0.339 142 Y C 0.407 176.162 175.900 -0.242 0.000 1.053 142 Y CA -0.906 57.162 58.100 -0.054 0.000 1.105 142 Y CB 1.523 39.966 38.460 -0.028 0.000 1.258 142 Y HN 0.675 nan 8.280 nan 0.000 0.478 143 H N -1.018 118.138 119.070 0.144 0.000 2.747 143 H HA 0.280 4.838 4.556 0.003 0.000 0.371 143 H C 0.218 175.580 175.328 0.057 0.000 1.161 143 H CA -0.812 55.273 56.048 0.062 0.000 1.167 143 H CB 1.763 31.521 29.762 -0.006 0.000 1.732 143 H HN 0.680 nan 8.280 nan 0.000 0.544 144 E N 0.881 121.170 120.200 0.148 0.000 2.130 144 E HA -0.158 4.194 4.350 0.003 0.000 0.196 144 E C 0.533 177.173 176.600 0.066 0.000 0.998 144 E CA 1.062 57.506 56.400 0.074 0.000 0.806 144 E CB 0.274 30.002 29.700 0.046 0.000 0.738 144 E HN 0.269 nan 8.360 nan 0.000 0.459 145 R N -0.554 119.990 120.500 0.074 0.000 2.668 145 R HA 0.274 4.616 4.340 0.003 0.000 0.435 145 R C 0.718 177.035 176.300 0.029 0.000 1.059 145 R CA -0.121 56.003 56.100 0.039 0.000 1.073 145 R CB 0.154 30.463 30.300 0.014 0.000 1.401 145 R HN 0.199 nan 8.270 nan 0.000 0.590 146 I N -0.689 119.926 120.570 0.076 0.000 4.701 146 I HA -0.467 3.705 4.170 0.003 0.000 0.046 146 I C 1.350 177.399 176.117 -0.113 0.000 0.626 146 I CA 2.513 63.842 61.300 0.048 0.000 0.723 146 I CB -1.392 36.631 38.000 0.038 0.000 0.675 146 I HN 0.251 nan 8.210 nan 0.000 0.157 147 T N 0.192 114.666 114.554 -0.133 0.000 3.069 147 T HA 0.367 4.719 4.350 0.003 0.000 0.252 147 T C 0.365 174.934 174.700 -0.219 0.000 1.053 147 T CA 0.250 62.221 62.100 -0.214 0.000 0.964 147 T CB -0.023 68.767 68.868 -0.130 0.000 1.005 147 T HN 0.744 nan 8.240 nan 0.000 0.532 148 R N -0.781 119.621 120.500 -0.163 0.000 2.752 148 R HA 0.678 5.020 4.340 0.003 0.000 0.271 148 R C -0.063 176.220 176.300 -0.028 0.000 1.026 148 R CA -0.596 55.436 56.100 -0.113 0.000 0.901 148 R CB 0.479 30.742 30.300 -0.063 0.000 1.243 148 R HN 0.364 nan 8.270 nan 0.000 0.463 149 G N 0.925 109.732 108.800 0.012 0.000 2.685 149 G HA2 -0.191 3.771 3.960 0.003 0.000 0.387 149 G HA3 -0.191 3.771 3.960 0.003 0.000 0.387 149 G C -1.241 173.741 174.900 0.138 0.000 1.324 149 G CA -0.186 44.951 45.100 0.061 0.000 0.878 149 G HN 0.812 nan 8.290 nan 0.000 0.527 150 K N 0.071 120.530 120.400 0.098 0.000 2.401 150 K HA 0.382 4.704 4.320 0.003 0.000 0.278 150 K C 0.854 177.485 176.600 0.052 0.000 1.018 150 K CA -0.271 56.063 56.287 0.077 0.000 0.981 150 K CB 0.406 32.922 32.500 0.028 0.000 0.933 150 K HN 0.687 nan 8.250 nan 0.000 0.477 151 R N 2.139 122.622 120.500 -0.028 0.000 2.308 151 R HA 0.156 4.498 4.340 0.003 0.000 0.305 151 R C -1.169 175.029 176.300 -0.170 0.000 1.053 151 R CA -0.256 55.649 56.100 -0.325 0.000 0.957 151 R CB 0.950 31.085 30.300 -0.275 0.000 1.022 151 R HN 0.541 nan 8.270 nan 0.000 0.461 152 S N 3.519 119.127 115.700 -0.154 0.000 2.640 152 S HA 0.212 4.684 4.470 0.003 0.000 0.320 152 S C -1.456 173.147 174.600 0.004 0.000 1.097 152 S CA -0.896 57.285 58.200 -0.031 0.000 1.092 152 S CB 1.405 64.626 63.200 0.035 0.000 0.988 152 S HN 0.563 nan 8.310 nan 0.000 0.470 153 D N 2.613 122.999 120.400 -0.024 0.000 2.225 153 D HA 0.535 5.177 4.640 0.003 0.000 0.248 153 D C -0.013 176.305 176.300 0.030 0.000 1.096 153 D CA -0.139 53.854 54.000 -0.012 0.000 0.863 153 D CB 1.554 42.325 40.800 -0.047 0.000 1.156 153 D HN 0.379 nan 8.370 nan 0.000 0.450 154 V N -0.712 119.244 119.914 0.070 0.000 3.114 154 V HA 0.676 4.798 4.120 0.003 0.000 0.308 154 V C -0.739 175.426 176.094 0.119 0.000 1.168 154 V CA -0.903 61.472 62.300 0.125 0.000 1.015 154 V CB 1.930 33.893 31.823 0.233 0.000 1.050 154 V HN 0.183 nan 8.190 nan 0.000 0.433 155 V N 2.209 122.222 119.914 0.164 0.000 2.483 155 V HA 0.559 4.681 4.120 0.003 0.000 0.295 155 V C -0.032 176.237 176.094 0.292 0.000 1.035 155 V CA -0.255 62.176 62.300 0.218 0.000 0.896 155 V CB 1.486 33.446 31.823 0.228 0.000 0.986 155 V HN 1.051 nan 8.190 nan 0.000 0.447 156 E N 2.900 123.342 120.200 0.404 0.000 2.195 156 E HA 0.610 4.962 4.350 0.003 0.000 0.271 156 E C -1.433 175.491 176.600 0.541 0.000 0.923 156 E CA -0.736 55.981 56.400 0.528 0.000 0.790 156 E CB 2.643 32.844 29.700 0.836 0.000 1.155 156 E HN 0.406 nan 8.360 nan 0.000 0.402 157 V N 2.575 122.688 119.914 0.332 0.000 2.398 157 V HA 0.341 4.463 4.120 0.003 0.000 0.286 157 V C -1.026 175.158 176.094 0.151 0.000 1.026 157 V CA -0.732 61.770 62.300 0.335 0.000 0.868 157 V CB 0.388 32.318 31.823 0.177 0.000 0.982 157 V HN 0.598 nan 8.190 nan 0.000 0.443 158 W N 1.701 123.050 121.300 0.081 0.000 2.761 158 W HA 0.494 5.155 4.660 0.000 0.000 0.340 158 W C -0.102 176.424 176.519 0.012 0.000 1.072 158 W CA -0.882 56.495 57.345 0.052 0.000 1.215 158 W CB 1.183 30.712 29.460 0.114 0.000 1.420 158 W HN 0.562 nan 8.180 nan 0.000 0.519 159 D N 0.940 121.454 120.400 0.190 0.000 2.389 159 D HA 0.341 4.983 4.640 0.003 0.000 0.247 159 D C 1.034 177.444 176.300 0.183 0.000 1.128 159 D CA 0.447 54.526 54.000 0.133 0.000 0.884 159 D CB 1.605 42.453 40.800 0.081 0.000 1.194 159 D HN 0.420 nan 8.370 nan 0.000 0.441 160 A N 3.468 126.370 122.820 0.138 0.000 1.968 160 A HA -0.110 4.212 4.320 0.003 0.000 0.217 160 A C 1.605 179.305 177.584 0.194 0.000 1.169 160 A CA 1.104 53.250 52.037 0.181 0.000 0.638 160 A CB -0.102 19.026 19.000 0.213 0.000 0.812 160 A HN 0.643 nan 8.150 nan 0.000 0.446 161 D N -0.676 119.808 120.400 0.140 0.000 2.262 161 D HA 0.007 4.649 4.640 0.003 0.000 0.212 161 D C 1.602 177.965 176.300 0.105 0.000 0.964 161 D CA 0.749 54.812 54.000 0.106 0.000 0.875 161 D CB -0.037 40.805 40.800 0.070 0.000 0.996 161 D HN 0.150 nan 8.370 nan 0.000 0.497 162 K N 0.452 120.920 120.400 0.114 0.000 2.361 162 K HA 0.174 4.496 4.320 0.003 0.000 0.196 162 K C 0.703 177.406 176.600 0.173 0.000 1.039 162 K CA -0.123 56.234 56.287 0.117 0.000 1.001 162 K CB 0.474 33.025 32.500 0.085 0.000 0.795 162 K HN 0.169 nan 8.250 nan 0.000 0.495 163 L N 2.398 123.759 121.223 0.230 0.000 3.660 163 L HA -0.215 4.127 4.340 0.003 0.000 0.440 163 L C -0.262 176.921 176.870 0.521 0.000 1.262 163 L CA 0.734 55.785 54.840 0.352 0.000 0.837 163 L CB -2.330 39.870 42.059 0.235 0.000 1.689 163 L HN 0.214 nan 8.230 nan 0.000 0.890 164 T N -3.127 111.663 114.554 0.392 0.000 2.885 164 T HA 0.589 4.941 4.350 0.003 0.000 0.285 164 T C -0.431 174.125 174.700 -0.240 0.000 1.019 164 T CA -0.779 61.414 62.100 0.156 0.000 1.010 164 T CB 2.309 71.208 68.868 0.051 0.000 1.022 164 T HN 0.149 nan 8.240 nan 0.000 0.466 165 F N 1.652 120.992 119.950 -1.016 0.000 2.495 165 F HA 0.335 4.864 4.527 0.004 0.000 0.365 165 F C 1.016 176.479 175.800 -0.561 0.000 1.090 165 F CA -0.247 56.938 58.000 -1.360 0.000 1.235 165 F CB 0.684 38.971 39.000 -1.188 0.000 1.119 165 F HN 0.839 nan 8.300 nan 0.000 0.562 166 E N 3.024 122.437 120.200 -1.311 0.000 2.354 166 E HA 0.119 4.471 4.350 0.003 0.000 0.203 166 E C -0.438 175.515 176.600 -1.078 0.000 0.841 166 E CA -0.142 55.715 56.400 -0.905 0.000 1.046 166 E CB 0.614 30.057 29.700 -0.428 0.000 1.040 166 E HN 0.478 nan 8.360 nan 0.000 0.504 167 K N 1.167 120.860 120.400 -1.177 0.000 2.542 167 K HA 0.202 4.524 4.320 0.003 0.000 0.259 167 K C -1.842 174.652 176.600 -0.176 0.000 0.932 167 K CA -0.439 55.527 56.287 -0.536 0.000 0.820 167 K CB 2.383 34.746 32.500 -0.229 0.000 1.345 167 K HN -0.098 nan 8.250 nan 0.000 0.432 168 E N 4.820 125.131 120.200 0.184 0.000 2.166 168 E HA 0.363 4.715 4.350 0.003 0.000 0.275 168 E C -1.109 175.585 176.600 0.156 0.000 0.941 168 E CA -0.703 55.874 56.400 0.295 0.000 0.784 168 E CB 1.018 30.917 29.700 0.332 0.000 1.115 168 E HN 0.488 nan 8.360 nan 0.000 0.399 169 I N 3.487 124.148 120.570 0.153 0.000 2.382 169 I HA 0.176 4.348 4.170 0.003 0.000 0.286 169 I C -0.323 175.860 176.117 0.111 0.000 1.002 169 I CA -0.705 60.664 61.300 0.115 0.000 1.135 169 I CB 1.900 39.964 38.000 0.108 0.000 1.288 169 I HN 0.412 nan 8.210 nan 0.000 0.448 170 S N 7.213 122.961 115.700 0.080 0.000 2.533 170 S HA 0.432 4.904 4.470 0.003 0.000 0.282 170 S C -0.068 174.525 174.600 -0.012 0.000 1.304 170 S CA -0.385 57.837 58.200 0.037 0.000 1.063 170 S CB 0.350 63.561 63.200 0.017 0.000 0.881 170 S HN 0.335 nan 8.310 nan 0.000 0.493 171 L N 4.242 125.421 121.223 -0.074 0.000 2.334 171 L HA 0.551 4.893 4.340 0.003 0.000 0.270 171 L C -2.067 174.624 176.870 -0.299 0.000 1.018 171 L CA -2.635 52.051 54.840 -0.256 0.000 0.811 171 L CB 0.862 42.835 42.059 -0.144 0.000 1.271 171 L HN 0.362 nan 8.230 nan 0.000 0.443 172 P HA 0.107 nan 4.420 nan 0.000 0.269 172 P C -2.518 174.685 177.300 -0.160 0.000 1.209 172 P CA -1.372 61.561 63.100 -0.278 0.000 0.776 172 P CB -0.160 31.356 31.700 -0.306 0.000 0.876 173 P HA 0.101 nan 4.420 nan 0.000 0.226 173 P C 0.074 177.360 177.300 -0.024 0.000 1.783 173 P CA 0.213 63.279 63.100 -0.056 0.000 0.980 173 P CB -0.561 31.113 31.700 -0.044 0.000 1.967 174 K N 0.063 120.449 120.400 -0.024 0.000 2.637 174 K HA 0.158 4.480 4.320 0.003 0.000 0.184 174 K C 0.231 176.845 176.600 0.024 0.000 1.200 174 K CA -0.723 55.574 56.287 0.016 0.000 1.122 174 K CB 0.058 32.572 32.500 0.024 0.000 0.926 174 K HN -0.036 nan 8.250 nan 0.000 0.535 175 R N 0.630 121.127 120.500 -0.004 0.000 2.679 175 R HA 0.166 4.508 4.340 0.003 0.000 0.268 175 R C 0.067 176.368 176.300 0.002 0.000 1.044 175 R CA -0.491 55.599 56.100 -0.018 0.000 1.105 175 R CB 0.361 30.624 30.300 -0.062 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.123 123.021 119.914 -0.027 0.000 2.540 176 V HA 0.017 4.139 4.120 0.003 0.000 0.297 176 V C -0.372 175.736 176.094 0.023 0.000 1.024 176 V CA 0.384 62.714 62.300 0.050 0.000 1.105 176 V CB 0.384 32.226 31.823 0.032 0.000 0.938 176 V HN 0.844 nan 8.190 nan 0.000 0.482 177 Q N 5.517 125.404 119.800 0.145 0.000 2.368 177 Q HA 0.707 5.049 4.340 0.003 0.000 0.256 177 Q C 0.112 176.258 176.000 0.243 0.000 0.980 177 Q CA 0.105 56.022 55.803 0.191 0.000 0.887 177 Q CB 1.746 30.647 28.738 0.272 0.000 1.221 177 Q HN 1.065 nan 8.270 nan 0.000 0.458 178 G N 1.364 110.335 108.800 0.284 0.000 2.349 178 G HA2 0.280 4.242 3.960 0.003 0.000 0.294 178 G HA3 0.280 4.242 3.960 0.003 0.000 0.294 178 G C -1.272 173.816 174.900 0.313 0.000 1.380 178 G CA -1.040 44.251 45.100 0.318 0.000 0.811 178 G HN 0.418 nan 8.290 nan 0.000 0.519 179 L N 0.592 121.961 121.223 0.242 0.000 2.467 179 L HA 0.188 4.530 4.340 0.003 0.000 0.270 179 L C 0.491 177.402 176.870 0.067 0.000 1.205 179 L CA -0.572 54.294 54.840 0.044 0.000 0.828 179 L CB 0.364 42.372 42.059 -0.084 0.000 1.101 179 L HN 0.446 nan 8.230 nan 0.000 0.479 180 N N 1.874 120.457 118.700 -0.194 0.000 3.254 180 N HA 0.085 4.827 4.740 0.003 0.000 0.308 180 N C -0.757 174.732 175.510 -0.034 0.000 1.281 180 N CA 0.065 52.993 53.050 -0.203 0.000 1.212 180 N CB -0.149 38.135 38.487 -0.339 0.000 1.478 180 N HN 0.359 nan 8.380 nan 0.000 0.548 181 Y N 0.539 120.947 120.300 0.179 0.000 2.497 181 Y HA -0.048 4.505 4.550 0.004 0.000 0.334 181 Y C 1.759 177.769 175.900 0.183 0.000 1.199 181 Y CA -0.233 57.990 58.100 0.206 0.000 1.425 181 Y CB 0.761 39.377 38.460 0.260 0.000 1.291 181 Y HN 0.192 nan 8.280 nan 0.000 0.562 182 D N 2.417 123.003 120.400 0.309 0.000 2.133 182 D HA -0.166 4.476 4.640 0.003 0.000 0.195 182 D C 2.138 178.554 176.300 0.193 0.000 0.997 182 D CA 1.733 55.862 54.000 0.217 0.000 0.840 182 D CB -0.443 40.459 40.800 0.169 0.000 0.947 182 D HN 0.891 nan 8.370 nan 0.000 0.452 183 G N -0.038 108.873 108.800 0.185 0.000 2.679 183 G HA2 -0.092 3.870 3.960 0.003 0.000 0.212 183 G HA3 -0.092 3.870 3.960 0.003 0.000 0.212 183 G C 1.457 176.347 174.900 -0.016 0.000 1.137 183 G CA -0.006 45.138 45.100 0.073 0.000 0.787 183 G HN 0.272 nan 8.290 nan 0.000 0.534 184 L N -1.299 119.960 121.223 0.061 0.000 2.492 184 L HA 0.348 4.690 4.340 0.003 0.000 0.223 184 L C 0.169 177.087 176.870 0.080 0.000 1.132 184 L CA 0.118 54.934 54.840 -0.041 0.000 0.850 184 L CB 0.201 42.279 42.059 0.031 0.000 0.966 184 L HN 0.165 nan 8.230 nan 0.000 0.454 185 F N 0.990 120.920 119.950 -0.033 0.000 3.287 185 F HA 0.448 4.977 4.527 0.003 0.000 0.379 185 F C -0.407 175.395 175.800 0.003 0.000 1.268 185 F CA -0.816 57.172 58.000 -0.020 0.000 1.220 185 F CB 0.398 39.432 39.000 0.058 0.000 1.687 185 F HN -0.235 nan 8.300 nan 0.000 0.648 186 R N 2.829 123.189 120.500 -0.233 0.000 3.045 186 R HA 0.629 4.971 4.340 0.003 0.000 0.245 186 R C -1.090 175.040 176.300 -0.282 0.000 1.333 186 R CA -0.839 55.124 56.100 -0.230 0.000 1.036 186 R CB 1.972 32.187 30.300 -0.143 0.000 1.340 186 R HN 0.705 nan 8.270 nan 0.000 0.488 187 Q N -0.829 118.870 119.800 -0.168 0.000 2.462 187 Q HA 0.390 4.732 4.340 0.003 0.000 0.285 187 Q C -0.893 175.087 176.000 -0.033 0.000 1.035 187 Q CA -0.917 54.822 55.803 -0.106 0.000 0.799 187 Q CB 1.624 30.330 28.738 -0.052 0.000 1.452 187 Q HN 0.617 nan 8.270 nan 0.000 0.404 188 T N -0.964 113.611 114.554 0.035 0.000 2.855 188 T HA 0.056 4.408 4.350 0.003 0.000 0.314 188 T C 0.973 175.714 174.700 0.069 0.000 1.077 188 T CA 0.504 62.661 62.100 0.096 0.000 1.095 188 T CB 0.667 69.653 68.868 0.196 0.000 0.987 188 T HN 0.624 nan 8.240 nan 0.000 0.546 189 T N 1.560 116.159 114.554 0.074 0.000 2.759 189 T HA -0.143 4.209 4.350 0.003 0.000 0.269 189 T C 1.592 176.322 174.700 0.050 0.000 1.042 189 T CA 1.790 63.925 62.100 0.058 0.000 1.140 189 T CB -0.589 68.318 68.868 0.064 0.000 0.864 189 T HN 0.951 nan 8.240 nan 0.000 0.455 190 D N 0.556 120.992 120.400 0.060 0.000 2.378 190 D HA 0.121 4.763 4.640 0.003 0.000 0.227 190 D C 1.578 177.888 176.300 0.017 0.000 1.012 190 D CA 0.877 54.902 54.000 0.042 0.000 0.905 190 D CB -0.864 39.967 40.800 0.052 0.000 0.895 190 D HN 0.474 nan 8.370 nan 0.000 0.532 191 G N 0.598 109.411 108.800 0.022 0.000 2.184 191 G HA2 -0.413 3.549 3.960 0.003 0.000 0.264 191 G HA3 -0.413 3.549 3.960 0.003 0.000 0.264 191 G C 1.114 175.980 174.900 -0.057 0.000 0.975 191 G CA 0.600 45.706 45.100 0.010 0.000 0.642 191 G HN 0.481 nan 8.290 nan 0.000 0.536 192 K N -1.122 119.196 120.400 -0.138 0.000 2.296 192 K HA 0.279 4.601 4.320 0.003 0.000 0.200 192 K C 0.128 176.258 176.600 -0.783 0.000 1.048 192 K CA 0.594 56.614 56.287 -0.445 0.000 0.966 192 K CB 0.149 32.334 32.500 -0.525 0.000 0.754 192 K HN 0.414 nan 8.250 nan 0.000 0.466 193 F N 0.257 120.174 119.950 -0.055 0.000 2.556 193 F HA 0.396 4.925 4.527 0.003 0.000 0.314 193 F C -0.036 175.674 175.800 -0.149 0.000 1.106 193 F CA -1.128 56.814 58.000 -0.097 0.000 0.911 193 F CB 1.349 40.308 39.000 -0.068 0.000 1.190 193 F HN -0.282 nan 8.300 nan 0.000 0.448 194 I N 3.379 123.926 120.570 -0.039 0.000 2.428 194 I HA 0.407 4.579 4.170 0.003 0.000 0.289 194 I C -0.788 175.258 176.117 -0.117 0.000 1.019 194 I CA -0.719 60.482 61.300 -0.164 0.000 1.351 194 I CB 1.280 39.125 38.000 -0.258 0.000 1.412 194 I HN 0.220 nan 8.210 nan 0.000 0.513 195 V N 7.331 127.122 119.914 -0.206 0.000 2.409 195 V HA 0.420 4.542 4.120 0.003 0.000 0.290 195 V C -0.413 175.553 176.094 -0.214 0.000 1.017 195 V CA -0.585 61.534 62.300 -0.301 0.000 0.841 195 V CB 1.388 32.850 31.823 -0.602 0.000 1.003 195 V HN 0.525 nan 8.190 nan 0.000 0.426 196 L N 2.296 123.458 121.223 -0.102 0.000 2.354 196 L HA 0.915 5.257 4.340 0.003 0.000 0.264 196 L C -0.593 176.232 176.870 -0.074 0.000 1.008 196 L CA -0.949 53.902 54.840 0.018 0.000 0.819 196 L CB 1.816 43.995 42.059 0.201 0.000 1.339 196 L HN 0.457 nan 8.230 nan 0.000 0.420 197 Q N 1.747 121.462 119.800 -0.141 0.000 2.267 197 Q HA 0.478 4.820 4.340 0.003 0.000 0.255 197 Q C -1.215 174.716 176.000 -0.115 0.000 0.923 197 Q CA 0.174 55.835 55.803 -0.236 0.000 0.925 197 Q CB 0.970 29.376 28.738 -0.553 0.000 1.195 197 Q HN 0.742 nan 8.270 nan 0.000 0.417 198 N N 1.743 120.431 118.700 -0.020 0.000 2.430 198 N HA 0.794 5.536 4.740 0.003 0.000 0.298 198 N C -1.588 174.017 175.510 0.157 0.000 1.130 198 N CA -0.394 52.694 53.050 0.064 0.000 0.894 198 N CB 1.984 40.526 38.487 0.091 0.000 1.209 198 N HN 0.618 nan 8.380 nan 0.000 0.503 199 A N -0.017 122.910 122.820 0.178 0.000 2.466 199 A HA 0.428 4.750 4.320 0.003 0.000 0.284 199 A C 0.248 177.912 177.584 0.134 0.000 1.049 199 A CA -0.564 51.605 52.037 0.221 0.000 0.760 199 A CB 0.514 19.710 19.000 0.327 0.000 1.274 199 A HN 0.616 nan 8.150 nan 0.000 0.412 200 S N 1.812 117.574 115.700 0.103 0.000 2.526 200 S HA 0.201 4.673 4.470 0.003 0.000 0.220 200 S C -0.591 174.043 174.600 0.056 0.000 1.017 200 S CA 0.558 58.800 58.200 0.071 0.000 0.930 200 S CB -0.385 62.849 63.200 0.057 0.000 0.856 200 S HN 0.594 nan 8.310 nan 0.000 0.497 201 P HA 0.518 nan 4.420 nan 0.000 0.275 201 P C 0.181 177.523 177.300 0.070 0.000 1.310 201 P CA -0.061 63.075 63.100 0.061 0.000 0.904 201 P CB 0.158 31.877 31.700 0.031 0.000 1.381 202 A N 1.396 124.255 122.820 0.065 0.000 2.498 202 A HA 0.383 4.705 4.320 0.003 0.000 0.239 202 A C 0.718 178.370 177.584 0.114 0.000 1.068 202 A CA 0.342 52.422 52.037 0.072 0.000 0.766 202 A CB -0.213 18.822 19.000 0.057 0.000 1.003 202 A HN 0.365 nan 8.150 nan 0.000 0.497 203 T N 0.049 114.686 114.554 0.139 0.000 2.907 203 T HA 0.720 5.072 4.350 0.003 0.000 0.284 203 T C -0.052 174.735 174.700 0.144 0.000 1.004 203 T CA 0.128 62.350 62.100 0.203 0.000 1.063 203 T CB 1.071 70.140 68.868 0.335 0.000 0.992 203 T HN 1.770 nan 8.240 nan 0.000 0.483 204 S N 1.760 117.538 115.700 0.130 0.000 2.615 204 S HA 0.673 5.145 4.470 0.003 0.000 0.269 204 S C -1.217 173.427 174.600 0.074 0.000 1.161 204 S CA -1.162 57.097 58.200 0.099 0.000 0.817 204 S CB 0.818 64.077 63.200 0.098 0.000 1.131 204 S HN 0.806 nan 8.310 nan 0.000 0.467 205 I N 1.303 121.912 120.570 0.064 0.000 2.377 205 I HA 0.591 4.763 4.170 0.003 0.000 0.293 205 I C 0.677 176.805 176.117 0.019 0.000 0.987 205 I CA -0.631 60.680 61.300 0.018 0.000 1.185 205 I CB 1.730 39.747 38.000 0.027 0.000 1.341 205 I HN 0.924 nan 8.210 nan 0.000 0.455 206 G N 7.006 115.819 108.800 0.021 0.000 2.371 206 G HA2 0.659 4.621 3.960 0.003 0.000 0.326 206 G HA3 0.659 4.621 3.960 0.003 0.000 0.326 206 G C -0.662 174.126 174.900 -0.186 0.000 1.127 206 G CA -0.366 44.726 45.100 -0.012 0.000 0.885 206 G HN 0.342 nan 8.290 nan 0.000 0.477 207 I N 1.906 122.210 120.570 -0.443 0.000 2.406 207 I HA 0.342 4.514 4.170 0.003 0.000 0.290 207 I C -0.414 175.530 176.117 -0.288 0.000 0.999 207 I CA -1.003 60.123 61.300 -0.291 0.000 1.124 207 I CB 1.402 39.240 38.000 -0.270 0.000 1.289 207 I HN 0.050 nan 8.210 nan 0.000 0.441 208 V N 4.963 124.850 119.914 -0.046 0.000 2.448 208 V HA 0.275 4.397 4.120 0.003 0.000 0.295 208 V C -0.149 176.031 176.094 0.144 0.000 1.025 208 V CA -0.639 61.686 62.300 0.041 0.000 0.859 208 V CB 2.181 34.040 31.823 0.061 0.000 0.988 208 V HN 0.650 nan 8.190 nan 0.000 0.431 209 D N 4.069 124.561 120.400 0.153 0.000 2.339 209 D HA 0.180 4.822 4.640 0.003 0.000 0.241 209 D C 0.881 177.125 176.300 -0.093 0.000 1.183 209 D CA 0.006 54.045 54.000 0.066 0.000 0.859 209 D CB 1.952 42.850 40.800 0.164 0.000 1.067 209 D HN 0.241 nan 8.370 nan 0.000 0.484 210 V N 4.614 124.394 119.914 -0.223 0.000 2.307 210 V HA -0.225 3.897 4.120 0.003 0.000 0.245 210 V C 2.477 178.498 176.094 -0.122 0.000 1.045 210 V CA 2.086 64.271 62.300 -0.192 0.000 1.024 210 V CB -0.728 30.959 31.823 -0.227 0.000 0.651 210 V HN 0.703 nan 8.190 nan 0.000 0.449 211 A N -0.178 122.556 122.820 -0.144 0.000 1.877 211 A HA -0.240 4.082 4.320 0.003 0.000 0.216 211 A C 2.269 179.820 177.584 -0.055 0.000 1.186 211 A CA 1.998 53.980 52.037 -0.091 0.000 0.620 211 A CB -0.426 18.511 19.000 -0.105 0.000 0.822 211 A HN 0.542 nan 8.150 nan 0.000 0.443 212 K N -1.625 118.748 120.400 -0.045 0.000 2.366 212 K HA 0.138 4.460 4.320 0.003 0.000 0.198 212 K C 1.016 177.616 176.600 0.001 0.000 1.044 212 K CA 0.498 56.779 56.287 -0.009 0.000 0.973 212 K CB -0.180 32.330 32.500 0.017 0.000 0.767 212 K HN 0.712 nan 8.250 nan 0.000 0.475 213 G N 2.749 111.544 108.800 -0.008 0.000 2.246 213 G HA2 -0.198 3.764 3.960 0.003 0.000 0.273 213 G HA3 -0.198 3.764 3.960 0.003 0.000 0.273 213 G C -0.850 174.076 174.900 0.044 0.000 1.055 213 G CA 0.322 45.426 45.100 0.008 0.000 0.851 213 G HN 0.263 nan 8.290 nan 0.000 0.500 214 D N -1.468 118.968 120.400 0.061 0.000 2.671 214 D HA 0.399 5.041 4.640 0.003 0.000 0.232 214 D C -0.514 175.875 176.300 0.148 0.000 1.114 214 D CA -0.641 53.420 54.000 0.102 0.000 0.858 214 D CB 1.127 41.978 40.800 0.085 0.000 1.544 214 D HN 0.119 nan 8.370 nan 0.000 0.471 215 Y N 1.651 121.976 120.300 0.042 0.000 2.436 215 Y HA 0.237 4.789 4.550 0.003 0.000 0.343 215 Y C 1.145 177.070 175.900 0.042 0.000 1.008 215 Y CA 0.198 58.324 58.100 0.043 0.000 1.241 215 Y CB 0.627 39.108 38.460 0.035 0.000 1.153 215 Y HN 0.190 nan 8.280 nan 0.000 0.521 216 V N 1.194 121.005 119.914 -0.173 0.000 3.612 216 V HA 0.409 4.531 4.120 0.003 0.000 0.268 216 V C -0.339 175.656 176.094 -0.166 0.000 1.365 216 V CA 0.426 62.673 62.300 -0.089 0.000 1.044 216 V CB 0.543 32.356 31.823 -0.016 0.000 0.820 216 V HN 0.612 nan 8.190 nan 0.000 0.444 217 E N -0.047 119.936 120.200 -0.363 0.000 2.372 217 E HA 0.474 4.826 4.350 0.003 0.000 0.279 217 E C -2.119 174.294 176.600 -0.312 0.000 0.946 217 E CA -0.368 55.879 56.400 -0.254 0.000 0.769 217 E CB 2.110 31.687 29.700 -0.206 0.000 1.230 217 E HN 0.214 nan 8.360 nan 0.000 0.442 218 D N 3.247 123.594 120.400 -0.088 0.000 2.473 218 D HA 0.269 4.911 4.640 0.003 0.000 0.253 218 D C -1.031 175.284 176.300 0.024 0.000 1.233 218 D CA -0.405 53.607 54.000 0.021 0.000 0.908 218 D CB 1.637 42.532 40.800 0.157 0.000 1.170 218 D HN 0.254 nan 8.370 nan 0.000 0.558 219 V N 4.454 124.385 119.914 0.029 0.000 2.276 219 V HA 0.057 4.178 4.120 0.003 0.000 0.249 219 V C 1.930 178.054 176.094 0.051 0.000 1.160 219 V CA 0.018 62.341 62.300 0.039 0.000 1.042 219 V CB 0.062 31.931 31.823 0.078 0.000 1.224 219 V HN 0.649 nan 8.190 nan 0.000 0.496 220 T N 0.599 115.178 114.554 0.042 0.000 3.035 220 T HA -0.082 4.270 4.350 0.003 0.000 0.268 220 T C 1.904 176.625 174.700 0.034 0.000 1.109 220 T CA 0.953 63.079 62.100 0.044 0.000 1.119 220 T CB 0.015 68.906 68.868 0.038 0.000 0.900 220 T HN 0.620 nan 8.240 nan 0.000 0.503 221 A N 1.584 124.417 122.820 0.022 0.000 2.076 221 A HA 0.322 4.644 4.320 0.003 0.000 0.220 221 A C 2.481 180.079 177.584 0.024 0.000 1.160 221 A CA 1.389 53.434 52.037 0.012 0.000 0.653 221 A CB -1.021 17.975 19.000 -0.008 0.000 0.801 221 A HN 0.773 nan 8.150 nan 0.000 0.455 222 A N -0.754 122.094 122.820 0.046 0.000 2.278 222 A HA 0.605 4.927 4.320 0.003 0.000 0.212 222 A C 1.150 178.782 177.584 0.080 0.000 1.213 222 A CA 0.500 52.577 52.037 0.067 0.000 0.840 222 A CB -0.911 18.146 19.000 0.095 0.000 0.866 222 A HN 0.995 nan 8.150 nan 0.000 0.489 223 A N -0.773 122.086 122.820 0.065 0.000 2.546 223 A HA 0.424 4.746 4.320 0.003 0.000 0.243 223 A C 1.655 179.277 177.584 0.063 0.000 1.063 223 A CA 0.699 52.778 52.037 0.070 0.000 0.757 223 A CB -0.597 18.432 19.000 0.049 0.000 0.991 223 A HN 1.961 nan 8.150 nan 0.000 0.503 224 G N 0.630 109.477 108.800 0.078 0.000 2.179 224 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 224 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 224 G C 0.357 175.307 174.900 0.083 0.000 0.977 224 G CA 0.384 45.517 45.100 0.056 0.000 0.641 224 G HN 1.230 nan 8.290 nan 0.000 0.533 225 c N -0.737 117.944 118.600 0.135 0.000 2.531 225 c HA 0.923 5.495 4.570 0.003 0.000 0.369 225 c C 0.144 174.438 174.090 0.340 0.000 1.258 225 c CA -0.889 55.544 56.329 0.173 0.000 1.876 225 c CB 1.563 44.146 42.510 0.121 0.000 2.256 225 c HN 0.519 nan 8.230 nan 0.000 0.510 226 W N 1.183 122.494 121.300 0.018 0.000 3.405 226 W HA 0.476 5.138 4.660 0.003 0.000 0.329 226 W C -0.565 175.969 176.519 0.026 0.000 1.142 226 W CA 0.228 57.583 57.345 0.017 0.000 1.235 226 W CB 1.658 31.114 29.460 -0.007 0.000 1.341 226 W HN 1.243 nan 8.180 nan 0.000 0.481 227 S N 1.932 117.352 115.700 -0.465 0.000 3.425 227 S HA -0.159 4.313 4.470 0.003 0.000 0.815 227 S C -1.885 172.643 174.600 -0.119 0.000 1.102 227 S CA -0.339 57.645 58.200 -0.360 0.000 1.114 227 S CB -1.087 61.995 63.200 -0.197 0.000 0.716 227 S HN 0.879 nan 8.310 nan 0.000 0.321 228 V N 2.236 122.092 119.914 -0.097 0.000 2.487 228 V HA 0.693 4.815 4.120 0.003 0.000 0.298 228 V C -0.109 175.998 176.094 0.023 0.000 1.028 228 V CA -0.517 61.748 62.300 -0.057 0.000 0.860 228 V CB 1.342 33.021 31.823 -0.239 0.000 0.991 228 V HN 0.793 nan 8.190 nan 0.000 0.427 229 I N 7.287 127.917 120.570 0.101 0.000 2.405 229 I HA 0.407 4.579 4.170 0.003 0.000 0.280 229 I C -2.487 173.667 176.117 0.061 0.000 1.027 229 I CA -1.772 59.588 61.300 0.099 0.000 1.161 229 I CB 1.716 39.814 38.000 0.164 0.000 1.300 229 I HN 0.432 nan 8.210 nan 0.000 0.463 230 P HA 0.108 nan 4.420 nan 0.000 0.269 230 P C -0.947 176.314 177.300 -0.065 0.000 1.209 230 P CA -0.372 62.752 63.100 0.039 0.000 0.776 230 P CB 0.447 32.168 31.700 0.035 0.000 0.876 231 Q N 3.841 123.556 119.800 -0.140 0.000 2.349 231 Q HA 0.158 4.500 4.340 0.003 0.000 0.254 231 Q C -1.676 174.369 176.000 0.074 0.000 0.980 231 Q CA -1.537 54.116 55.803 -0.249 0.000 0.924 231 Q CB 0.640 29.132 28.738 -0.410 0.000 1.209 231 Q HN 0.350 nan 8.270 nan 0.000 0.445 232 P HA -0.118 nan 4.420 nan 0.000 0.234 232 P C 0.378 177.768 177.300 0.151 0.000 1.167 232 P CA 0.892 64.088 63.100 0.160 0.000 0.763 232 P CB 0.244 32.038 31.700 0.155 0.000 0.835 233 N N -1.095 117.732 118.700 0.211 0.000 2.236 233 N HA 0.037 4.779 4.740 0.003 0.000 0.196 233 N C 0.267 175.849 175.510 0.120 0.000 1.114 233 N CA 0.098 53.240 53.050 0.154 0.000 0.859 233 N CB 0.208 38.797 38.487 0.169 0.000 0.982 233 N HN 0.058 nan 8.380 nan 0.000 0.493 234 R N 0.158 120.723 120.500 0.108 0.000 2.725 234 R HA 0.351 4.693 4.340 0.003 0.000 0.277 234 R C -1.880 174.459 176.300 0.065 0.000 0.987 234 R CA -1.618 54.526 56.100 0.072 0.000 0.901 234 R CB 2.342 32.675 30.300 0.055 0.000 1.207 234 R HN -0.100 nan 8.270 nan 0.000 0.463 235 P HA -0.083 nan 4.420 nan 0.000 0.217 235 P C -0.057 177.302 177.300 0.099 0.000 1.151 235 P CA 1.231 64.374 63.100 0.073 0.000 0.828 235 P CB 0.438 32.179 31.700 0.069 0.000 0.788 236 R N -0.927 119.627 120.500 0.090 0.000 2.579 236 R HA 0.368 4.710 4.340 0.003 0.000 0.386 236 R C -0.459 175.886 176.300 0.075 0.000 1.065 236 R CA -0.055 56.117 56.100 0.120 0.000 1.143 236 R CB 0.813 31.183 30.300 0.118 0.000 1.357 236 R HN -0.034 nan 8.270 nan 0.000 0.644 237 S N 1.037 116.770 115.700 0.056 0.000 2.536 237 S HA 0.778 5.250 4.470 0.003 0.000 0.298 237 S C -0.861 173.755 174.600 0.028 0.000 1.083 237 S CA -0.646 57.521 58.200 -0.054 0.000 0.995 237 S CB 1.356 64.499 63.200 -0.095 0.000 1.058 237 S HN 0.327 nan 8.310 nan 0.000 0.488 238 F N -0.652 119.224 119.950 -0.124 0.000 2.713 238 F HA 0.772 5.302 4.527 0.004 0.000 0.311 238 F C -1.320 174.401 175.800 -0.132 0.000 1.141 238 F CA -1.333 56.583 58.000 -0.140 0.000 0.939 238 F CB 0.979 39.923 39.000 -0.094 0.000 1.325 238 F HN 0.383 nan 8.300 nan 0.000 0.453 239 M N 1.385 121.033 119.600 0.081 0.000 2.724 239 M HA 0.687 5.169 4.480 0.003 0.000 0.310 239 M C -0.757 175.644 176.300 0.168 0.000 1.217 239 M CA -0.796 54.524 55.300 0.034 0.000 0.894 239 M CB 2.525 35.116 32.600 -0.015 0.000 1.719 239 M HN 0.852 nan 8.290 nan 0.000 0.479 240 T N 0.860 115.480 114.554 0.110 0.000 2.903 240 T HA 0.698 5.050 4.350 0.003 0.000 0.299 240 T C -1.418 173.324 174.700 0.070 0.000 1.093 240 T CA -0.638 61.528 62.100 0.110 0.000 1.002 240 T CB 1.106 70.052 68.868 0.130 0.000 1.127 240 T HN 0.534 nan 8.240 nan 0.000 0.488 241 I N 3.120 123.733 120.570 0.072 0.000 2.342 241 I HA 0.395 4.567 4.170 0.003 0.000 0.291 241 I C 0.225 176.395 176.117 0.089 0.000 1.010 241 I CA -0.561 60.772 61.300 0.055 0.000 1.308 241 I CB 0.740 38.755 38.000 0.025 0.000 1.400 241 I HN 0.577 nan 8.210 nan 0.000 0.488 242 c N 3.498 122.127 118.600 0.048 0.000 2.486 242 c HA 0.426 4.998 4.570 0.003 0.000 0.348 242 c C 1.850 175.923 174.090 -0.030 0.000 1.203 242 c CA -0.511 55.831 56.329 0.023 0.000 1.911 242 c CB 1.335 43.845 42.510 -0.001 0.000 2.340 242 c HN 0.989 nan 8.230 nan 0.000 0.511 243 G N 0.658 109.435 108.800 -0.037 0.000 2.559 243 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 243 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 243 G C 0.921 175.733 174.900 -0.147 0.000 1.126 243 G CA 1.173 46.225 45.100 -0.080 0.000 0.778 243 G HN 0.929 nan 8.290 nan 0.000 0.543 244 D N -0.446 119.862 120.400 -0.153 0.000 2.349 244 D HA 0.142 4.784 4.640 0.003 0.000 0.224 244 D C 1.720 177.820 176.300 -0.334 0.000 1.029 244 D CA 0.648 54.532 54.000 -0.194 0.000 0.879 244 D CB -0.569 40.152 40.800 -0.131 0.000 0.906 244 D HN 0.431 nan 8.370 nan 0.000 0.528 245 G N -0.641 107.871 108.800 -0.480 0.000 2.143 245 G HA2 -0.145 3.817 3.960 0.003 0.000 0.249 245 G HA3 -0.145 3.817 3.960 0.003 0.000 0.249 245 G C 0.545 175.141 174.900 -0.507 0.000 0.981 245 G CA 0.188 44.692 45.100 -0.993 0.000 0.665 245 G HN 0.828 nan 8.290 nan 0.000 0.528 246 G N -1.154 107.512 108.800 -0.224 0.000 2.705 246 G HA2 0.770 4.732 3.960 0.003 0.000 0.299 246 G HA3 0.770 4.732 3.960 0.003 0.000 0.299 246 G C -0.465 174.419 174.900 -0.027 0.000 1.315 246 G CA -1.130 43.917 45.100 -0.087 0.000 1.045 246 G HN 0.663 nan 8.290 nan 0.000 0.517 247 L N -0.138 121.083 121.223 -0.002 0.000 2.346 247 L HA 0.484 4.826 4.340 0.003 0.000 0.276 247 L C -0.880 175.988 176.870 -0.003 0.000 1.006 247 L CA -0.854 53.992 54.840 0.010 0.000 0.817 247 L CB 2.065 44.147 42.059 0.038 0.000 1.272 247 L HN 0.331 nan 8.230 nan 0.000 0.421 248 L N 2.375 123.594 121.223 -0.008 0.000 2.272 248 L HA 0.511 4.853 4.340 0.003 0.000 0.289 248 L C -0.189 176.634 176.870 -0.077 0.000 1.032 248 L CA 0.413 55.232 54.840 -0.035 0.000 0.810 248 L CB 1.528 43.574 42.059 -0.022 0.000 1.205 248 L HN 0.506 nan 8.230 nan 0.000 0.422 249 T N 6.405 120.889 114.554 -0.116 0.000 2.799 249 T HA 0.577 4.929 4.350 0.003 0.000 0.286 249 T C -0.242 174.277 174.700 -0.301 0.000 0.973 249 T CA -0.242 61.733 62.100 -0.208 0.000 1.035 249 T CB 0.824 69.602 68.868 -0.150 0.000 0.932 249 T HN 0.321 nan 8.240 nan 0.000 0.469 250 I N 3.986 124.216 120.570 -0.565 0.000 2.436 250 I HA 0.356 4.528 4.170 0.003 0.000 0.289 250 I C -0.339 175.411 176.117 -0.612 0.000 1.010 250 I CA -0.902 60.012 61.300 -0.643 0.000 1.098 250 I CB 1.715 39.132 38.000 -0.971 0.000 1.266 250 I HN 0.549 nan 8.210 nan 0.000 0.434 251 N N 7.515 126.013 118.700 -0.336 0.000 2.446 251 N HA 0.482 5.224 4.740 0.003 0.000 0.265 251 N C -0.569 174.837 175.510 -0.174 0.000 0.975 251 N CA -0.486 52.433 53.050 -0.219 0.000 0.928 251 N CB 2.471 40.876 38.487 -0.137 0.000 1.160 251 N HN 0.435 nan 8.380 nan 0.000 0.495 252 L N 0.831 121.967 121.223 -0.145 0.000 2.375 252 L HA 0.473 4.815 4.340 0.003 0.000 0.271 252 L C 1.557 178.349 176.870 -0.131 0.000 1.107 252 L CA -0.720 54.020 54.840 -0.167 0.000 0.806 252 L CB 0.781 42.688 42.059 -0.255 0.000 1.146 252 L HN 0.433 nan 8.230 nan 0.000 0.447 253 G N 0.638 109.355 108.800 -0.140 0.000 2.621 253 G HA2 0.143 4.105 3.960 0.003 0.000 0.271 253 G HA3 0.143 4.105 3.960 0.003 0.000 0.271 253 G C 0.407 175.282 174.900 -0.043 0.000 1.236 253 G CA -0.391 44.666 45.100 -0.073 0.000 0.958 253 G HN 0.818 nan 8.290 nan 0.000 0.512 254 E N -0.283 119.945 120.200 0.047 0.000 2.418 254 E HA -0.086 4.266 4.350 0.003 0.000 0.197 254 E C 1.157 177.899 176.600 0.235 0.000 1.026 254 E CA 0.892 57.388 56.400 0.161 0.000 0.862 254 E CB 0.215 29.980 29.700 0.109 0.000 0.799 254 E HN 0.616 nan 8.360 nan 0.000 0.518 255 D N -0.849 119.610 120.400 0.100 0.000 2.339 255 D HA 0.027 4.669 4.640 0.003 0.000 0.217 255 D C 1.375 177.669 176.300 -0.011 0.000 1.050 255 D CA 0.676 54.737 54.000 0.102 0.000 0.856 255 D CB 0.159 40.978 40.800 0.031 0.000 0.922 255 D HN 0.146 nan 8.370 nan 0.000 0.518 256 G N 0.191 108.730 108.800 -0.436 0.000 2.179 256 G HA2 -0.307 3.655 3.960 0.003 0.000 0.260 256 G HA3 -0.307 3.655 3.960 0.003 0.000 0.260 256 G C 0.230 174.848 174.900 -0.471 0.000 0.977 256 G CA 0.286 44.775 45.100 -1.018 0.000 0.641 256 G HN 0.452 nan 8.290 nan 0.000 0.533 257 K N 0.230 120.475 120.400 -0.258 0.000 2.098 257 K HA 0.537 4.859 4.320 0.003 0.000 0.257 257 K C 0.719 177.227 176.600 -0.154 0.000 0.999 257 K CA -0.731 55.457 56.287 -0.165 0.000 0.924 257 K CB 1.916 34.358 32.500 -0.097 0.000 1.028 257 K HN 0.018 nan 8.250 nan 0.000 0.466 258 V N 2.408 122.252 119.914 -0.117 0.000 2.540 258 V HA -0.078 4.044 4.120 0.003 0.000 0.297 258 V C 1.064 177.100 176.094 -0.095 0.000 1.024 258 V CA 0.658 62.892 62.300 -0.110 0.000 1.105 258 V CB 0.684 32.454 31.823 -0.088 0.000 0.938 258 V HN 1.009 nan 8.190 nan 0.000 0.482 259 A N 4.259 127.019 122.820 -0.101 0.000 2.014 259 A HA 0.443 4.765 4.320 0.003 0.000 0.210 259 A C 0.914 178.457 177.584 -0.069 0.000 1.188 259 A CA 0.826 52.818 52.037 -0.075 0.000 0.731 259 A CB 0.200 19.159 19.000 -0.068 0.000 0.858 259 A HN 1.083 nan 8.150 nan 0.000 0.464 260 S N -1.447 114.200 115.700 -0.087 0.000 2.636 260 S HA 0.558 5.029 4.470 0.003 0.000 0.266 260 S C -1.222 173.313 174.600 -0.109 0.000 1.147 260 S CA -0.345 57.806 58.200 -0.080 0.000 0.815 260 S CB 0.805 63.967 63.200 -0.063 0.000 1.119 260 S HN 0.896 nan 8.310 nan 0.000 0.470 261 Q N -0.327 119.417 119.800 -0.093 0.000 2.482 261 Q HA 0.811 5.153 4.340 0.003 0.000 0.286 261 Q C -1.478 174.476 176.000 -0.077 0.000 1.007 261 Q CA -0.954 54.784 55.803 -0.108 0.000 0.801 261 Q CB 1.862 30.538 28.738 -0.103 0.000 1.455 261 Q HN 1.320 nan 8.270 nan 0.000 0.398 262 S N 0.336 115.990 115.700 -0.078 0.000 2.570 262 S HA 0.811 5.283 4.470 0.003 0.000 0.270 262 S C -1.420 173.154 174.600 -0.044 0.000 1.149 262 S CA -1.003 57.167 58.200 -0.050 0.000 0.837 262 S CB 2.296 65.475 63.200 -0.036 0.000 1.124 262 S HN 0.724 nan 8.310 nan 0.000 0.465 263 R N 1.298 121.782 120.500 -0.028 0.000 2.534 263 R HA 0.658 5.000 4.340 0.003 0.000 0.301 263 R C 0.057 176.351 176.300 -0.010 0.000 0.961 263 R CA -0.142 55.944 56.100 -0.023 0.000 0.871 263 R CB 1.749 32.034 30.300 -0.025 0.000 1.170 263 R HN 1.021 nan 8.270 nan 0.000 0.446 264 S N 2.335 118.034 115.700 -0.001 0.000 2.624 264 S HA 0.371 4.843 4.470 0.003 0.000 0.263 264 S C -0.136 174.465 174.600 0.002 0.000 1.287 264 S CA -0.615 57.594 58.200 0.014 0.000 0.990 264 S CB 0.762 63.984 63.200 0.038 0.000 0.950 264 S HN 0.567 nan 8.310 nan 0.000 0.561 265 K N 0.415 120.822 120.400 0.012 0.000 2.187 265 K HA 0.092 4.414 4.320 0.003 0.000 0.247 265 K C 0.415 177.009 176.600 -0.011 0.000 1.019 265 K CA -0.284 56.004 56.287 0.001 0.000 0.893 265 K CB 0.159 32.669 32.500 0.017 0.000 1.025 265 K HN 0.671 nan 8.250 nan 0.000 0.500 266 Q N 1.745 121.523 119.800 -0.037 0.000 2.274 266 Q HA -0.076 4.266 4.340 0.003 0.000 0.280 266 Q C 0.496 176.477 176.000 -0.033 0.000 1.047 266 Q CA 0.214 55.967 55.803 -0.085 0.000 0.907 266 Q CB 0.666 29.334 28.738 -0.117 0.000 1.171 266 Q HN 0.592 nan 8.270 nan 0.000 0.381 267 M N 5.057 124.633 119.600 -0.039 0.000 2.412 267 M HA 0.165 4.647 4.480 0.003 0.000 0.263 267 M C -0.609 175.724 176.300 0.055 0.000 1.122 267 M CA 0.693 56.048 55.300 0.091 0.000 1.179 267 M CB 0.567 33.262 32.600 0.159 0.000 1.335 267 M HN 0.605 nan 8.290 nan 0.000 0.465 268 F N -1.603 118.158 119.950 -0.315 0.000 2.613 268 F HA 0.604 5.133 4.527 0.003 0.000 0.314 268 F C -0.577 175.072 175.800 -0.251 0.000 1.075 268 F CA -1.339 56.366 58.000 -0.492 0.000 0.945 268 F CB 1.028 39.440 39.000 -0.980 0.000 1.310 268 F HN -0.248 nan 8.300 nan 0.000 0.467 269 S N 1.861 117.467 115.700 -0.156 0.000 2.430 269 S HA 0.239 4.711 4.470 0.003 0.000 0.282 269 S C 0.873 175.388 174.600 -0.142 0.000 1.186 269 S CA -0.543 57.547 58.200 -0.183 0.000 1.060 269 S CB 0.627 63.805 63.200 -0.036 0.000 0.966 269 S HN 0.646 nan 8.310 nan 0.000 0.501 270 V N 6.445 126.153 119.914 -0.343 0.000 2.324 270 V HA -0.161 3.961 4.120 0.003 0.000 0.250 270 V C 2.411 178.451 176.094 -0.090 0.000 1.060 270 V CA 1.690 63.887 62.300 -0.171 0.000 1.042 270 V CB -0.464 31.215 31.823 -0.241 0.000 0.650 270 V HN 0.715 nan 8.190 nan 0.000 0.450 271 K N -0.388 119.955 120.400 -0.094 0.000 2.076 271 K HA -0.048 4.273 4.320 0.003 0.000 0.204 271 K C 1.766 178.353 176.600 -0.021 0.000 1.051 271 K CA 1.224 57.470 56.287 -0.068 0.000 0.949 271 K CB -0.457 32.006 32.500 -0.062 0.000 0.726 271 K HN 0.462 nan 8.250 nan 0.000 0.443 272 D N 0.153 120.559 120.400 0.010 0.000 2.271 272 D HA -0.049 4.593 4.640 0.003 0.000 0.206 272 D C -0.075 176.332 176.300 0.179 0.000 0.967 272 D CA 0.792 54.827 54.000 0.058 0.000 0.867 272 D CB 0.294 41.111 40.800 0.029 0.000 0.960 272 D HN 0.070 nan 8.370 nan 0.000 0.509 273 D N -0.061 120.445 120.400 0.178 0.000 3.118 273 D HA 0.128 4.770 4.640 0.003 0.000 0.286 273 D C -2.735 173.613 176.300 0.080 0.000 1.255 273 D CA -1.581 52.580 54.000 0.269 0.000 0.748 273 D CB 1.050 42.060 40.800 0.349 0.000 1.332 273 D HN -0.125 nan 8.370 nan 0.000 0.575 274 P HA 0.159 nan 4.420 nan 0.000 0.268 274 P C 0.400 177.416 177.300 -0.472 0.000 1.204 274 P CA -0.225 62.656 63.100 -0.365 0.000 0.768 274 P CB 0.686 31.889 31.700 -0.828 0.000 0.842 275 I N -0.674 119.477 120.570 -0.698 0.000 2.499 275 I HA 0.410 4.582 4.170 0.003 0.000 0.296 275 I C 0.122 176.095 176.117 -0.239 0.000 0.992 275 I CA -1.028 59.993 61.300 -0.465 0.000 1.297 275 I CB 0.192 37.739 38.000 -0.755 0.000 1.410 275 I HN 0.008 nan 8.210 nan 0.000 0.507 276 F N 4.118 124.082 119.950 0.024 0.000 2.518 276 F HA 0.152 4.680 4.527 0.003 0.000 0.359 276 F C 1.602 177.458 175.800 0.093 0.000 1.118 276 F CA -0.173 57.884 58.000 0.094 0.000 1.287 276 F CB 0.601 39.675 39.000 0.122 0.000 1.132 276 F HN 0.539 nan 8.300 nan 0.000 0.587 277 I N 0.457 121.171 120.570 0.240 0.000 2.676 277 I HA 0.107 4.279 4.170 0.003 0.000 0.259 277 I C 1.105 177.439 176.117 0.362 0.000 1.194 277 I CA 0.246 61.670 61.300 0.208 0.000 1.473 277 I CB -0.666 37.392 38.000 0.097 0.000 1.096 277 I HN 0.446 nan 8.210 nan 0.000 0.443 278 A N 4.399 127.441 122.820 0.369 0.000 2.484 278 A HA 0.388 4.710 4.320 0.003 0.000 0.268 278 A C -2.227 175.480 177.584 0.205 0.000 1.114 278 A CA -1.057 51.162 52.037 0.303 0.000 0.780 278 A CB -0.759 18.413 19.000 0.286 0.000 1.061 278 A HN 0.264 nan 8.150 nan 0.000 0.505 279 P HA 0.378 nan 4.420 nan 0.000 0.282 279 P C -0.583 176.640 177.300 -0.130 0.000 1.249 279 P CA -0.293 62.655 63.100 -0.254 0.000 0.806 279 P CB 1.487 33.070 31.700 -0.195 0.000 0.984 280 A N 3.699 126.415 122.820 -0.173 0.000 2.478 280 A HA 0.385 4.707 4.320 0.003 0.000 0.327 280 A C -0.441 177.162 177.584 0.032 0.000 1.431 280 A CA -0.447 51.581 52.037 -0.014 0.000 1.014 280 A CB -0.757 18.264 19.000 0.036 0.000 1.143 280 A HN 0.513 nan 8.150 nan 0.000 0.532 281 L N 2.655 123.904 121.223 0.044 0.000 2.265 281 L HA 0.483 4.825 4.340 0.003 0.000 0.289 281 L C -0.305 176.621 176.870 0.094 0.000 1.033 281 L CA -0.084 54.799 54.840 0.071 0.000 0.814 281 L CB 0.990 43.099 42.059 0.083 0.000 1.203 281 L HN 0.660 nan 8.230 nan 0.000 0.423 282 D N 2.366 122.818 120.400 0.087 0.000 2.529 282 D HA 0.167 4.809 4.640 0.003 0.000 0.273 282 D C 0.732 177.063 176.300 0.052 0.000 1.197 282 D CA -0.329 53.700 54.000 0.048 0.000 1.070 282 D CB 1.488 42.299 40.800 0.018 0.000 1.134 282 D HN 0.554 nan 8.370 nan 0.000 0.590 283 K N -0.645 119.761 120.400 0.009 0.000 2.147 283 K HA -0.128 4.194 4.320 0.003 0.000 0.205 283 K C 0.382 176.983 176.600 0.002 0.000 1.049 283 K CA 1.576 57.887 56.287 0.039 0.000 0.936 283 K CB 0.204 32.711 32.500 0.011 0.000 0.722 283 K HN 0.400 nan 8.250 nan 0.000 0.446 284 D N -0.797 119.429 120.400 -0.290 0.000 2.556 284 D HA 0.037 4.679 4.640 0.003 0.000 0.237 284 D C -0.602 174.843 176.300 -1.425 0.000 1.296 284 D CA -0.336 53.221 54.000 -0.738 0.000 0.807 284 D CB 0.173 40.773 40.800 -0.334 0.000 1.084 284 D HN 0.251 nan 8.370 nan 0.000 0.510 285 K N -1.078 118.665 120.400 -1.095 0.000 2.579 285 K HA 0.779 5.101 4.320 0.003 0.000 0.284 285 K C -1.869 174.585 176.600 -0.243 0.000 0.990 285 K CA -1.143 54.694 56.287 -0.748 0.000 0.880 285 K CB 1.791 34.031 32.500 -0.434 0.000 1.488 285 K HN -0.034 nan 8.250 nan 0.000 0.425 286 A N 1.665 124.417 122.820 -0.113 0.000 2.393 286 A HA 0.590 4.912 4.320 0.003 0.000 0.306 286 A C -1.376 175.937 177.584 -0.452 0.000 1.050 286 A CA -0.786 51.144 52.037 -0.179 0.000 0.724 286 A CB 0.912 19.908 19.000 -0.006 0.000 1.248 286 A HN 0.723 nan 8.150 nan 0.000 0.424 287 H N 0.676 119.590 119.070 -0.261 0.000 2.529 287 H HA 0.656 5.214 4.556 0.003 0.000 0.348 287 H C -1.550 173.492 175.328 -0.476 0.000 1.152 287 H CA -0.135 55.814 56.048 -0.165 0.000 1.202 287 H CB 1.624 31.375 29.762 -0.018 0.000 1.562 287 H HN 0.541 nan 8.280 nan 0.000 0.515 288 F N 0.557 120.625 119.950 0.196 0.000 2.565 288 F HA 0.291 4.820 4.527 0.003 0.000 0.313 288 F C 0.199 176.060 175.800 0.102 0.000 1.091 288 F CA -1.108 56.968 58.000 0.126 0.000 0.915 288 F CB 1.903 40.945 39.000 0.070 0.000 1.208 288 F HN 0.269 nan 8.300 nan 0.000 0.453 289 V N -0.162 119.902 119.914 0.250 0.000 2.713 289 V HA 0.887 5.009 4.120 0.003 0.000 0.307 289 V C -0.160 176.142 176.094 0.348 0.000 1.052 289 V CA -0.628 61.776 62.300 0.172 0.000 0.967 289 V CB 1.395 33.220 31.823 0.003 0.000 1.019 289 V HN 0.847 nan 8.190 nan 0.000 0.459 290 S N 2.096 117.977 115.700 0.302 0.000 2.681 290 S HA 0.491 4.963 4.470 0.003 0.000 0.299 290 S C 0.551 175.359 174.600 0.345 0.000 1.113 290 S CA -0.589 57.789 58.200 0.298 0.000 1.013 290 S CB 1.060 64.429 63.200 0.282 0.000 1.076 290 S HN 0.717 nan 8.310 nan 0.000 0.534 291 Y N -0.302 119.883 120.300 -0.193 0.000 2.298 291 Y HA -0.181 4.371 4.550 0.003 0.000 0.287 291 Y C 1.057 176.718 175.900 -0.399 0.000 1.164 291 Y CA 1.403 59.257 58.100 -0.410 0.000 1.229 291 Y CB -0.243 37.693 38.460 -0.874 0.000 0.977 291 Y HN 0.726 nan 8.280 nan 0.000 0.538 292 Y N -1.234 119.193 120.300 0.211 0.000 2.507 292 Y HA 0.321 4.873 4.550 0.004 0.000 0.254 292 Y C 1.455 177.408 175.900 0.087 0.000 1.171 292 Y CA 0.064 58.237 58.100 0.122 0.000 1.238 292 Y CB 0.857 39.378 38.460 0.102 0.000 1.148 292 Y HN 0.093 nan 8.280 nan 0.000 0.525 293 G N 0.461 109.358 108.800 0.161 0.000 2.132 293 G HA2 -0.252 3.710 3.960 0.003 0.000 0.234 293 G HA3 -0.252 3.710 3.960 0.003 0.000 0.234 293 G C -0.245 174.665 174.900 0.018 0.000 0.989 293 G CA -0.360 44.781 45.100 0.068 0.000 0.676 293 G HN 0.272 nan 8.290 nan 0.000 0.522 294 N N -0.783 117.940 118.700 0.039 0.000 2.476 294 N HA 0.696 5.438 4.740 0.003 0.000 0.276 294 N C -0.117 175.237 175.510 -0.260 0.000 1.204 294 N CA -0.209 52.770 53.050 -0.118 0.000 0.974 294 N CB 1.940 40.401 38.487 -0.043 0.000 1.204 294 N HN 0.160 nan 8.380 nan 0.000 0.543 295 V N 1.478 121.017 119.914 -0.625 0.000 2.588 295 V HA 0.429 4.551 4.120 0.003 0.000 0.304 295 V C -1.180 174.569 176.094 -0.576 0.000 1.042 295 V CA -0.682 61.222 62.300 -0.661 0.000 0.877 295 V CB 0.928 31.871 31.823 -1.467 0.000 0.996 295 V HN 0.500 nan 8.190 nan 0.000 0.425 296 Y N 1.671 121.981 120.300 0.016 0.000 2.549 296 Y HA 0.752 5.304 4.550 0.003 0.000 0.339 296 Y C 0.503 176.578 175.900 0.291 0.000 1.053 296 Y CA -0.592 57.612 58.100 0.175 0.000 1.105 296 Y CB 2.432 41.000 38.460 0.180 0.000 1.258 296 Y HN 0.706 nan 8.280 nan 0.000 0.478 297 S N 0.736 116.695 115.700 0.431 0.000 2.549 297 S HA 0.935 5.407 4.470 0.003 0.000 0.280 297 S C -1.361 173.403 174.600 0.274 0.000 1.109 297 S CA -0.831 57.542 58.200 0.288 0.000 0.905 297 S CB 1.840 65.155 63.200 0.191 0.000 1.081 297 S HN 0.968 nan 8.310 nan 0.000 0.477 298 A N 1.776 124.735 122.820 0.233 0.000 2.340 298 A HA 0.621 4.943 4.320 0.003 0.000 0.297 298 A C -0.988 176.694 177.584 0.164 0.000 1.195 298 A CA -0.553 51.642 52.037 0.263 0.000 0.769 298 A CB 0.848 20.091 19.000 0.406 0.000 1.163 298 A HN 0.837 nan 8.150 nan 0.000 0.472 299 D N 2.964 123.417 120.400 0.089 0.000 2.317 299 D HA 0.424 5.066 4.640 0.003 0.000 0.234 299 D C -0.541 175.783 176.300 0.039 0.000 1.112 299 D CA -0.231 53.736 54.000 -0.054 0.000 0.840 299 D CB 0.556 41.333 40.800 -0.039 0.000 1.078 299 D HN 0.417 nan 8.370 nan 0.000 0.486 300 F N 1.531 121.496 119.950 0.024 0.000 2.855 300 F HA 0.223 4.752 4.527 0.003 0.000 0.317 300 F C 1.535 177.345 175.800 0.016 0.000 1.169 300 F CA -0.725 57.289 58.000 0.023 0.000 1.299 300 F CB -0.325 38.692 39.000 0.028 0.000 0.962 300 F HN 0.155 nan 8.300 nan 0.000 0.506 301 S N -0.661 114.999 115.700 -0.066 0.000 2.423 301 S HA 0.212 4.684 4.470 0.003 0.000 0.231 301 S C 1.139 175.760 174.600 0.035 0.000 1.014 301 S CA 0.493 58.672 58.200 -0.035 0.000 0.965 301 S CB -0.569 62.590 63.200 -0.068 0.000 0.785 301 S HN 0.554 nan 8.310 nan 0.000 0.495 302 G N 0.182 109.016 108.800 0.056 0.000 2.820 302 G HA2 0.468 4.430 3.960 0.003 0.000 0.291 302 G HA3 0.468 4.430 3.960 0.003 0.000 0.291 302 G C -0.384 174.561 174.900 0.076 0.000 1.323 302 G CA -0.404 44.730 45.100 0.057 0.000 1.055 302 G HN 0.045 nan 8.290 nan 0.000 0.520 303 D N -0.227 120.203 120.400 0.049 0.000 2.178 303 D HA -0.011 4.631 4.640 0.003 0.000 0.202 303 D C 0.502 176.823 176.300 0.036 0.000 0.974 303 D CA 0.984 55.005 54.000 0.036 0.000 0.841 303 D CB 0.316 41.126 40.800 0.017 0.000 0.953 303 D HN 0.253 nan 8.370 nan 0.000 0.478 304 E N 0.825 121.049 120.200 0.040 0.000 2.174 304 E HA 0.238 4.590 4.350 0.003 0.000 0.282 304 E C -0.230 176.412 176.600 0.069 0.000 0.992 304 E CA -0.540 55.885 56.400 0.041 0.000 0.803 304 E CB 2.339 32.056 29.700 0.029 0.000 1.090 304 E HN -0.162 nan 8.360 nan 0.000 0.396 305 V N 3.941 123.905 119.914 0.083 0.000 2.572 305 V HA 0.039 4.161 4.120 0.003 0.000 0.291 305 V C 0.553 176.707 176.094 0.101 0.000 1.039 305 V CA 0.033 62.409 62.300 0.126 0.000 1.055 305 V CB 0.190 32.096 31.823 0.138 0.000 0.969 305 V HN 0.426 nan 8.190 nan 0.000 0.482 306 K N 4.098 124.560 120.400 0.103 0.000 2.206 306 K HA 0.685 5.007 4.320 0.003 0.000 0.264 306 K C -0.647 176.021 176.600 0.114 0.000 0.967 306 K CA -0.601 55.739 56.287 0.088 0.000 0.844 306 K CB 2.032 34.571 32.500 0.065 0.000 1.099 306 K HN 0.613 nan 8.250 nan 0.000 0.441 307 V N -1.275 118.711 119.914 0.120 0.000 2.815 307 V HA 0.660 4.782 4.120 0.003 0.000 0.314 307 V C -0.770 175.427 176.094 0.172 0.000 1.064 307 V CA -0.586 61.811 62.300 0.162 0.000 0.952 307 V CB 1.894 33.814 31.823 0.161 0.000 1.020 307 V HN 0.775 nan 8.190 nan 0.000 0.439 308 D N 0.256 120.793 120.400 0.227 0.000 2.643 308 D HA 0.783 5.425 4.640 0.003 0.000 0.283 308 D C -0.255 176.211 176.300 0.278 0.000 1.242 308 D CA 0.967 55.099 54.000 0.220 0.000 0.863 308 D CB 2.064 42.969 40.800 0.174 0.000 1.382 308 D HN 1.641 nan 8.370 nan 0.000 0.444 309 G N 0.569 109.481 108.800 0.186 0.000 2.459 309 G HA2 0.199 4.161 3.960 0.003 0.000 0.685 309 G HA3 0.199 4.161 3.960 0.003 0.000 0.685 309 G C -2.984 171.895 174.900 -0.035 0.000 1.303 309 G CA -0.640 44.447 45.100 -0.022 0.000 0.907 309 G HN 0.458 nan 8.290 nan 0.000 0.632 310 P HA 0.602 nan 4.420 nan 0.000 0.290 310 P C -0.439 176.805 177.300 -0.093 0.000 1.283 310 P CA -0.651 62.109 63.100 -0.568 0.000 0.869 310 P CB 0.922 32.316 31.700 -0.511 0.000 1.100 311 W N 0.253 121.439 121.300 -0.191 0.000 2.627 311 W HA 0.569 5.231 4.660 0.003 0.000 0.339 311 W C -0.870 175.618 176.519 -0.052 0.000 1.058 311 W CA -1.152 56.144 57.345 -0.081 0.000 1.223 311 W CB 0.727 30.160 29.460 -0.045 0.000 1.389 311 W HN 0.252 nan 8.180 nan 0.000 0.541 312 S N 1.654 117.489 115.700 0.224 0.000 2.537 312 S HA 0.267 4.739 4.470 0.003 0.000 0.275 312 S C 1.058 175.778 174.600 0.199 0.000 1.272 312 S CA -0.622 57.645 58.200 0.112 0.000 1.050 312 S CB 0.761 64.042 63.200 0.134 0.000 0.961 312 S HN 0.528 nan 8.310 nan 0.000 0.496 313 L N 4.129 125.379 121.223 0.044 0.000 2.362 313 L HA 0.087 4.429 4.340 0.003 0.000 0.219 313 L C 0.131 177.190 176.870 0.314 0.000 1.134 313 L CA 0.674 55.620 54.840 0.177 0.000 0.807 313 L CB -0.385 41.736 42.059 0.104 0.000 0.927 313 L HN 0.487 nan 8.230 nan 0.000 0.447 314 L N 0.443 121.817 121.223 0.250 0.000 2.309 314 L HA 0.294 4.636 4.340 0.003 0.000 0.282 314 L C -0.111 176.854 176.870 0.157 0.000 1.036 314 L CA -0.813 54.180 54.840 0.255 0.000 0.806 314 L CB 1.163 43.361 42.059 0.231 0.000 1.220 314 L HN 0.122 nan 8.230 nan 0.000 0.429 315 N N -0.008 118.752 118.700 0.100 0.000 2.538 315 N HA 0.154 4.896 4.740 0.003 0.000 0.292 315 N C 0.219 175.772 175.510 0.072 0.000 1.262 315 N CA -0.641 52.441 53.050 0.054 0.000 0.976 315 N CB 0.502 38.982 38.487 -0.011 0.000 1.161 315 N HN 0.392 nan 8.380 nan 0.000 0.598 316 D N -0.727 119.703 120.400 0.052 0.000 2.144 316 D HA -0.173 4.469 4.640 0.003 0.000 0.199 316 D C 1.248 177.595 176.300 0.078 0.000 0.984 316 D CA 1.109 55.146 54.000 0.062 0.000 0.834 316 D CB -0.128 40.697 40.800 0.042 0.000 0.955 316 D HN 0.791 nan 8.370 nan 0.000 0.465 317 E N 0.623 120.860 120.200 0.062 0.000 2.077 317 E HA -0.179 4.173 4.350 0.003 0.000 0.193 317 E C 1.214 177.907 176.600 0.155 0.000 0.989 317 E CA 1.019 57.467 56.400 0.080 0.000 0.800 317 E CB 0.209 29.928 29.700 0.032 0.000 0.746 317 E HN 0.120 nan 8.360 nan 0.000 0.452 318 D N 0.724 121.214 120.400 0.150 0.000 2.117 318 D HA -0.157 4.485 4.640 0.003 0.000 0.197 318 D C 1.855 178.391 176.300 0.394 0.000 0.987 318 D CA 1.114 55.297 54.000 0.304 0.000 0.829 318 D CB -0.152 40.817 40.800 0.283 0.000 0.961 318 D HN 0.188 nan 8.370 nan 0.000 0.460 319 K N 0.727 121.274 120.400 0.245 0.000 2.103 319 K HA -0.059 4.263 4.320 0.003 0.000 0.207 319 K C 2.117 178.818 176.600 0.168 0.000 1.048 319 K CA 1.130 57.533 56.287 0.193 0.000 0.930 319 K CB -0.102 32.478 32.500 0.134 0.000 0.716 319 K HN 0.029 nan 8.250 nan 0.000 0.444 320 A N 1.423 124.339 122.820 0.159 0.000 2.019 320 A HA -0.154 4.168 4.320 0.003 0.000 0.219 320 A C 1.560 179.223 177.584 0.132 0.000 1.164 320 A CA 1.393 53.506 52.037 0.126 0.000 0.644 320 A CB -0.081 18.986 19.000 0.111 0.000 0.805 320 A HN 0.157 nan 8.150 nan 0.000 0.449 321 K N -1.111 119.409 120.400 0.200 0.000 2.399 321 K HA 0.137 4.459 4.320 0.003 0.000 0.204 321 K C -0.484 176.115 176.600 -0.002 0.000 1.023 321 K CA 0.138 56.499 56.287 0.122 0.000 1.127 321 K CB 0.044 32.676 32.500 0.220 0.000 0.856 321 K HN 0.591 nan 8.250 nan 0.000 0.514 322 N N 0.271 119.025 118.700 0.090 0.000 2.735 322 N HA -0.172 4.570 4.740 0.003 0.000 0.248 322 N C -1.143 174.354 175.510 -0.022 0.000 1.083 322 N CA 0.263 53.338 53.050 0.041 0.000 0.703 322 N CB -1.156 37.326 38.487 -0.009 0.000 1.005 322 N HN 0.267 nan 8.380 nan 0.000 0.550 323 W N 0.591 121.900 121.300 0.014 0.000 2.264 323 W HA 0.336 4.998 4.660 0.003 0.000 0.331 323 W C 0.975 177.370 176.519 -0.207 0.000 1.364 323 W CA -0.085 57.201 57.345 -0.099 0.000 1.253 323 W CB 0.354 29.825 29.460 0.019 0.000 1.215 323 W HN 0.031 nan 8.180 nan 0.000 0.561 324 V N 1.622 121.411 119.914 -0.208 0.000 3.188 324 V HA 0.677 4.799 4.120 0.003 0.000 0.305 324 V C -2.834 173.016 176.094 -0.406 0.000 1.232 324 V CA -3.451 58.699 62.300 -0.250 0.000 1.043 324 V CB 1.797 33.501 31.823 -0.198 0.000 1.068 324 V HN 0.221 nan 8.190 nan 0.000 0.439 325 P HA 0.634 nan 4.420 nan 0.000 0.274 325 P C -0.183 177.072 177.300 -0.075 0.000 1.237 325 P CA 0.286 63.242 63.100 -0.239 0.000 0.793 325 P CB 1.068 32.580 31.700 -0.314 0.000 0.977 326 G N -0.763 108.029 108.800 -0.013 0.000 2.732 326 G HA2 0.644 4.606 3.960 0.003 0.000 0.296 326 G HA3 0.644 4.606 3.960 0.003 0.000 0.296 326 G C -0.894 174.021 174.900 0.026 0.000 1.448 326 G CA -0.182 45.004 45.100 0.143 0.000 0.911 326 G HN 0.795 nan 8.290 nan 0.000 0.528 327 G N -0.530 108.253 108.800 -0.027 0.000 2.320 327 G HA2 0.350 4.312 3.960 0.003 0.000 0.274 327 G HA3 0.350 4.312 3.960 0.003 0.000 0.274 327 G C -0.546 174.278 174.900 -0.127 0.000 1.324 327 G CA 0.109 45.204 45.100 -0.008 0.000 0.957 327 G HN 0.731 nan 8.290 nan 0.000 0.481 328 Y N -0.017 120.381 120.300 0.164 0.000 3.052 328 Y HA 0.398 4.950 4.550 0.004 0.000 0.176 328 Y C 1.607 177.651 175.900 0.240 0.000 0.916 328 Y CA 0.215 58.407 58.100 0.154 0.000 1.720 328 Y CB 0.256 38.621 38.460 -0.160 0.000 1.299 328 Y HN 0.309 nan 8.280 nan 0.000 0.428 329 N N 2.972 121.862 118.700 0.317 0.000 3.050 329 N HA 0.122 4.864 4.740 0.003 0.000 0.289 329 N C 0.574 176.204 175.510 0.201 0.000 1.209 329 N CA 0.201 53.409 53.050 0.264 0.000 1.154 329 N CB 0.185 38.785 38.487 0.188 0.000 1.444 329 N HN 0.488 nan 8.380 nan 0.000 0.529 330 L N -0.845 120.460 121.223 0.137 0.000 2.607 330 L HA 0.283 4.625 4.340 0.003 0.000 0.228 330 L C 0.355 177.053 176.870 -0.285 0.000 1.123 330 L CA -0.006 54.849 54.840 0.024 0.000 0.890 330 L CB 0.171 42.208 42.059 -0.038 0.000 1.103 330 L HN -0.075 nan 8.230 nan 0.000 0.468 331 V N -2.517 117.298 119.914 -0.165 0.000 3.126 331 V HA 1.051 5.173 4.120 0.003 0.000 0.314 331 V C -0.087 175.963 176.094 -0.074 0.000 1.138 331 V CA 0.039 62.245 62.300 -0.157 0.000 1.034 331 V CB 1.225 32.991 31.823 -0.095 0.000 1.075 331 V HN 0.121 nan 8.190 nan 0.000 0.442 332 G N 0.489 109.285 108.800 -0.007 0.000 2.673 332 G HA2 0.645 4.607 3.960 0.003 0.000 0.292 332 G HA3 0.645 4.607 3.960 0.003 0.000 0.292 332 G C -2.382 172.620 174.900 0.169 0.000 1.450 332 G CA -0.713 44.423 45.100 0.060 0.000 0.837 332 G HN 1.138 nan 8.290 nan 0.000 0.505 333 L N 1.013 122.330 121.223 0.157 0.000 2.385 333 L HA 0.563 4.905 4.340 0.003 0.000 0.273 333 L C -0.476 176.524 176.870 0.215 0.000 0.990 333 L CA -0.872 54.082 54.840 0.190 0.000 0.821 333 L CB 1.923 44.058 42.059 0.127 0.000 1.279 333 L HN 0.719 nan 8.230 nan 0.000 0.412 334 H N 4.956 124.144 119.070 0.198 0.000 2.690 334 H HA 0.304 4.862 4.556 0.003 0.000 0.289 334 H C 0.445 175.819 175.328 0.077 0.000 1.089 334 H CA -0.126 56.001 56.048 0.132 0.000 1.299 334 H CB 0.930 30.824 29.762 0.221 0.000 1.405 334 H HN 0.738 nan 8.280 nan 0.000 0.463 335 R N 2.983 123.352 120.500 -0.217 0.000 2.092 335 R HA -0.093 4.249 4.340 0.003 0.000 0.231 335 R C 2.198 178.403 176.300 -0.158 0.000 1.119 335 R CA 1.284 57.305 56.100 -0.132 0.000 0.970 335 R CB 0.048 30.287 30.300 -0.102 0.000 0.864 335 R HN 0.588 nan 8.270 nan 0.000 0.440 336 A N 0.947 123.565 122.820 -0.336 0.000 1.972 336 A HA -0.169 4.153 4.320 0.003 0.000 0.219 336 A C 2.145 179.734 177.584 0.008 0.000 1.169 336 A CA 1.976 53.922 52.037 -0.152 0.000 0.635 336 A CB -0.273 18.639 19.000 -0.146 0.000 0.810 336 A HN 0.439 nan 8.150 nan 0.000 0.446 337 S N -3.192 112.592 115.700 0.141 0.000 2.497 337 S HA 0.409 4.881 4.470 0.003 0.000 0.218 337 S C 1.472 176.126 174.600 0.090 0.000 1.023 337 S CA 1.124 59.430 58.200 0.177 0.000 0.913 337 S CB 0.048 63.418 63.200 0.282 0.000 0.800 337 S HN 1.891 nan 8.310 nan 0.000 0.505 338 G N 1.787 110.638 108.800 0.085 0.000 2.159 338 G HA2 -0.266 3.696 3.960 0.003 0.000 0.256 338 G HA3 -0.266 3.696 3.960 0.003 0.000 0.256 338 G C 0.052 174.952 174.900 0.000 0.000 0.977 338 G CA -0.047 45.072 45.100 0.031 0.000 0.652 338 G HN 0.569 nan 8.290 nan 0.000 0.531 339 R N -0.163 120.364 120.500 0.045 0.000 2.401 339 R HA 0.488 4.830 4.340 0.003 0.000 0.299 339 R C 0.517 176.732 176.300 -0.141 0.000 1.064 339 R CA 0.074 56.109 56.100 -0.108 0.000 1.000 339 R CB 0.673 30.876 30.300 -0.161 0.000 0.973 339 R HN 0.438 nan 8.270 nan 0.000 0.438 340 M N 3.412 122.855 119.600 -0.262 0.000 2.336 340 M HA 0.320 4.802 4.480 0.003 0.000 0.342 340 M C -1.569 174.497 176.300 -0.390 0.000 1.128 340 M CA -0.649 54.541 55.300 -0.183 0.000 1.016 340 M CB 1.102 33.633 32.600 -0.116 0.000 1.665 340 M HN 0.437 nan 8.290 nan 0.000 0.445 341 Y N 3.493 123.744 120.300 -0.082 0.000 2.335 341 Y HA 0.649 5.202 4.550 0.004 0.000 0.338 341 Y C -0.655 175.111 175.900 -0.224 0.000 0.977 341 Y CA -0.718 57.300 58.100 -0.137 0.000 1.114 341 Y CB 1.709 40.065 38.460 -0.175 0.000 1.182 341 Y HN 0.375 nan 8.280 nan 0.000 0.463 342 V N 4.178 124.020 119.914 -0.119 0.000 2.686 342 V HA 0.352 4.474 4.120 0.003 0.000 0.306 342 V C -0.706 175.271 176.094 -0.195 0.000 1.065 342 V CA -1.484 60.683 62.300 -0.221 0.000 0.894 342 V CB 1.725 33.445 31.823 -0.172 0.000 1.004 342 V HN 0.583 nan 8.190 nan 0.000 0.424 343 F N 4.995 124.876 119.950 -0.114 0.000 2.456 343 F HA 0.559 5.088 4.527 0.003 0.000 0.358 343 F C 0.489 176.181 175.800 -0.181 0.000 1.095 343 F CA -0.071 57.870 58.000 -0.099 0.000 1.216 343 F CB 0.952 39.920 39.000 -0.053 0.000 1.125 343 F HN 0.230 nan 8.300 nan 0.000 0.549 344 M N 4.342 123.960 119.600 0.031 0.000 2.572 344 M HA 0.363 4.845 4.480 0.003 0.000 0.299 344 M C -0.602 175.816 176.300 0.197 0.000 1.205 344 M CA -0.635 54.578 55.300 -0.145 0.000 0.876 344 M CB 2.454 34.572 32.600 -0.804 0.000 1.728 344 M HN 0.629 nan 8.290 nan 0.000 0.458 345 H N -0.224 118.902 119.070 0.094 0.000 2.961 345 H HA 0.687 5.245 4.556 0.003 0.000 0.371 345 H C -3.265 171.747 175.328 -0.528 0.000 1.190 345 H CA -1.834 54.155 56.048 -0.100 0.000 1.138 345 H CB 1.816 31.564 29.762 -0.023 0.000 1.816 345 H HN 0.274 nan 8.280 nan 0.000 0.551 346 P HA 0.071 nan 4.420 nan 0.000 0.279 346 P C -0.455 176.610 177.300 -0.391 0.000 1.276 346 P CA -0.101 62.308 63.100 -1.153 0.000 0.801 346 P CB 0.744 31.720 31.700 -1.207 0.000 1.127 347 D N -2.541 117.681 120.400 -0.297 0.000 2.723 347 D HA -0.127 4.515 4.640 0.003 0.000 0.236 347 D C 0.699 176.972 176.300 -0.044 0.000 1.138 347 D CA 1.284 55.220 54.000 -0.106 0.000 0.676 347 D CB -1.950 38.818 40.800 -0.054 0.000 1.069 347 D HN 0.636 nan 8.370 nan 0.000 0.430 348 G N 0.424 109.174 108.800 -0.083 0.000 2.441 348 G HA2 0.397 4.359 3.960 0.003 0.000 0.243 348 G HA3 0.397 4.359 3.960 0.003 0.000 0.243 348 G C 0.450 175.340 174.900 -0.016 0.000 1.281 348 G CA 0.136 45.201 45.100 -0.058 0.000 0.854 348 G HN 0.418 nan 8.290 nan 0.000 0.560 349 K N 0.114 120.497 120.400 -0.029 0.000 2.614 349 K HA 0.456 4.778 4.320 0.003 0.000 0.293 349 K C -1.009 175.597 176.600 0.011 0.000 1.045 349 K CA -1.077 55.222 56.287 0.019 0.000 0.880 349 K CB 0.899 33.404 32.500 0.008 0.000 1.552 349 K HN 0.320 nan 8.250 nan 0.000 0.404 350 E N 0.249 120.488 120.200 0.064 0.000 2.585 350 E HA 0.192 4.543 4.350 0.003 0.000 0.252 350 E C 0.792 177.410 176.600 0.029 0.000 0.981 350 E CA 2.356 58.804 56.400 0.080 0.000 0.943 350 E CB -0.246 29.509 29.700 0.091 0.000 0.923 350 E HN 0.850 nan 8.360 nan 0.000 0.486 351 G N 2.971 111.811 108.800 0.065 0.000 2.176 351 G HA2 -0.276 3.686 3.960 0.003 0.000 0.232 351 G HA3 -0.276 3.686 3.960 0.003 0.000 0.232 351 G C 0.730 175.450 174.900 -0.300 0.000 0.986 351 G CA 0.564 45.650 45.100 -0.022 0.000 0.643 351 G HN 0.891 nan 8.290 nan 0.000 0.522 352 T N -1.572 112.716 114.554 -0.443 0.000 3.145 352 T HA 0.229 4.581 4.350 0.003 0.000 0.255 352 T C 1.770 176.111 174.700 -0.598 0.000 1.039 352 T CA 0.876 62.313 62.100 -1.105 0.000 0.928 352 T CB -0.509 67.600 68.868 -1.266 0.000 1.029 352 T HN 0.730 nan 8.240 nan 0.000 0.554 353 H N 1.224 120.074 119.070 -0.366 0.000 2.546 353 H HA 0.216 4.774 4.556 0.003 0.000 0.277 353 H C 0.885 176.160 175.328 -0.089 0.000 1.004 353 H CA 0.440 56.319 56.048 -0.281 0.000 1.231 353 H CB -0.111 29.072 29.762 -0.966 0.000 1.382 353 H HN 0.415 nan 8.280 nan 0.000 0.580 354 K N 0.335 120.521 120.400 -0.357 0.000 2.455 354 K HA 0.157 4.479 4.320 0.003 0.000 0.206 354 K C -0.625 175.956 176.600 -0.032 0.000 1.027 354 K CA -0.542 55.570 56.287 -0.291 0.000 1.113 354 K CB 0.532 32.748 32.500 -0.475 0.000 0.850 354 K HN -0.068 nan 8.250 nan 0.000 0.503 355 F N 2.485 122.232 119.950 -0.338 0.000 2.506 355 F HA 0.136 4.665 4.527 0.004 0.000 0.351 355 F C -1.737 173.890 175.800 -0.289 0.000 1.136 355 F CA -2.830 54.926 58.000 -0.406 0.000 1.298 355 F CB -0.150 38.346 39.000 -0.841 0.000 1.145 355 F HN -0.088 nan 8.300 nan 0.000 0.593 356 P HA 0.119 nan 4.420 nan 0.000 0.269 356 P C -1.092 176.153 177.300 -0.091 0.000 1.217 356 P CA -0.268 62.747 63.100 -0.141 0.000 0.783 356 P CB 0.429 32.026 31.700 -0.171 0.000 0.898 357 A N 2.135 124.855 122.820 -0.166 0.000 2.454 357 A HA 0.396 4.718 4.320 0.003 0.000 0.260 357 A C 1.438 179.058 177.584 0.060 0.000 1.106 357 A CA 0.395 52.412 52.037 -0.033 0.000 0.780 357 A CB -0.403 18.485 19.000 -0.188 0.000 1.044 357 A HN 0.581 nan 8.150 nan 0.000 0.498 358 A N 2.645 125.577 122.820 0.185 0.000 1.930 358 A HA 0.180 4.502 4.320 0.003 0.000 0.215 358 A C 0.810 178.582 177.584 0.313 0.000 1.176 358 A CA 1.161 53.337 52.037 0.231 0.000 0.632 358 A CB -0.025 19.132 19.000 0.261 0.000 0.819 358 A HN 0.833 nan 8.150 nan 0.000 0.445 359 E N -1.597 118.827 120.200 0.374 0.000 2.408 359 E HA 0.571 4.923 4.350 0.003 0.000 0.275 359 E C -1.641 175.154 176.600 0.326 0.000 0.935 359 E CA -0.697 55.921 56.400 0.363 0.000 0.775 359 E CB 1.959 31.943 29.700 0.473 0.000 1.277 359 E HN 0.250 nan 8.360 nan 0.000 0.455 360 I N 1.573 122.340 120.570 0.328 0.000 2.336 360 I HA 0.309 4.481 4.170 0.003 0.000 0.292 360 I C -0.791 175.554 176.117 0.379 0.000 0.991 360 I CA -0.662 60.816 61.300 0.296 0.000 1.227 360 I CB 0.602 38.717 38.000 0.192 0.000 1.366 360 I HN 0.246 nan 8.210 nan 0.000 0.466 361 W N 5.566 126.846 121.300 -0.033 0.000 2.438 361 W HA 0.527 5.189 4.660 0.003 0.000 0.324 361 W C -0.514 175.902 176.519 -0.171 0.000 1.119 361 W CA -0.970 56.308 57.345 -0.111 0.000 1.221 361 W CB 1.088 30.468 29.460 -0.133 0.000 1.253 361 W HN 0.002 nan 8.180 nan 0.000 0.555 362 V N 5.816 125.717 119.914 -0.023 0.000 2.350 362 V HA 0.380 4.502 4.120 0.003 0.000 0.285 362 V C -0.016 175.955 176.094 -0.205 0.000 1.014 362 V CA -0.898 61.235 62.300 -0.278 0.000 0.831 362 V CB 0.811 32.459 31.823 -0.292 0.000 1.000 362 V HN 0.330 nan 8.190 nan 0.000 0.433 363 M N 3.342 122.820 119.600 -0.203 0.000 2.364 363 M HA 0.455 4.937 4.480 0.003 0.000 0.334 363 M C -0.466 175.770 176.300 -0.106 0.000 1.107 363 M CA -0.689 54.573 55.300 -0.063 0.000 0.988 363 M CB 1.533 34.191 32.600 0.097 0.000 1.673 363 M HN 0.540 nan 8.290 nan 0.000 0.441 364 D N 2.460 122.803 120.400 -0.096 0.000 2.365 364 D HA 0.132 4.774 4.640 0.003 0.000 0.237 364 D C 1.018 177.231 176.300 -0.146 0.000 1.190 364 D CA 0.078 54.007 54.000 -0.119 0.000 0.867 364 D CB 1.090 41.816 40.800 -0.124 0.000 1.050 364 D HN 0.753 nan 8.370 nan 0.000 0.491 365 T N 1.234 115.712 114.554 -0.126 0.000 3.035 365 T HA -0.077 4.275 4.350 0.003 0.000 0.268 365 T C 1.504 176.071 174.700 -0.222 0.000 1.109 365 T CA 0.797 62.804 62.100 -0.154 0.000 1.119 365 T CB 0.169 68.907 68.868 -0.217 0.000 0.900 365 T HN 0.296 nan 8.240 nan 0.000 0.503 366 K N 1.370 121.664 120.400 -0.176 0.000 2.044 366 K HA -0.003 4.319 4.320 0.003 0.000 0.204 366 K C 2.739 179.198 176.600 -0.236 0.000 1.049 366 K CA 1.681 57.870 56.287 -0.164 0.000 0.945 366 K CB -0.329 32.109 32.500 -0.104 0.000 0.724 366 K HN 0.558 nan 8.250 nan 0.000 0.440 367 T N -1.282 113.127 114.554 -0.241 0.000 3.081 367 T HA 0.093 4.445 4.350 0.003 0.000 0.255 367 T C 0.321 174.795 174.700 -0.377 0.000 1.113 367 T CA -0.007 61.944 62.100 -0.248 0.000 1.082 367 T CB -0.187 68.576 68.868 -0.175 0.000 0.939 367 T HN 0.137 nan 8.240 nan 0.000 0.506 368 K N 0.890 120.936 120.400 -0.590 0.000 3.117 368 K HA -0.124 4.198 4.320 0.003 0.000 0.269 368 K C -0.736 175.607 176.600 -0.429 0.000 1.098 368 K CA 0.408 56.049 56.287 -1.076 0.000 0.785 368 K CB -1.192 30.469 32.500 -1.398 0.000 1.242 368 K HN 0.479 nan 8.250 nan 0.000 0.491 369 Q N 0.314 119.987 119.800 -0.212 0.000 2.389 369 Q HA 0.326 4.668 4.340 0.003 0.000 0.277 369 Q C -0.509 175.456 176.000 -0.059 0.000 1.082 369 Q CA -0.851 54.901 55.803 -0.084 0.000 0.810 369 Q CB 2.044 30.714 28.738 -0.115 0.000 1.374 369 Q HN 0.259 nan 8.270 nan 0.000 0.422 370 R N 0.714 121.171 120.500 -0.072 0.000 2.543 370 R HA 0.197 4.539 4.340 0.003 0.000 0.277 370 R C 0.886 177.083 176.300 -0.173 0.000 1.074 370 R CA 0.209 56.223 56.100 -0.143 0.000 1.076 370 R CB 0.510 30.625 30.300 -0.308 0.000 0.993 370 R HN 0.556 nan 8.270 nan 0.000 0.459 371 V N 0.446 120.259 119.914 -0.170 0.000 3.570 371 V HA 0.517 4.639 4.120 0.003 0.000 0.257 371 V C 0.276 176.273 176.094 -0.162 0.000 1.272 371 V CA 0.693 62.901 62.300 -0.153 0.000 1.079 371 V CB 0.177 31.924 31.823 -0.126 0.000 0.829 371 V HN 0.716 nan 8.190 nan 0.000 0.454 372 A N 1.166 123.875 122.820 -0.186 0.000 2.610 372 A HA 0.898 5.220 4.320 0.003 0.000 0.291 372 A C -0.811 176.651 177.584 -0.204 0.000 1.086 372 A CA -0.818 51.119 52.037 -0.167 0.000 0.677 372 A CB 1.537 20.481 19.000 -0.094 0.000 1.278 372 A HN 0.668 nan 8.150 nan 0.000 0.414 373 R N 0.458 120.854 120.500 -0.174 0.000 2.604 373 R HA 0.802 5.144 4.340 0.003 0.000 0.281 373 R C -1.298 175.005 176.300 0.004 0.000 1.020 373 R CA -0.515 55.513 56.100 -0.120 0.000 0.899 373 R CB 1.200 31.278 30.300 -0.371 0.000 1.205 373 R HN 1.207 nan 8.270 nan 0.000 0.450 374 I N -2.065 118.566 120.570 0.103 0.000 3.074 374 I HA 0.627 4.798 4.170 0.003 0.000 0.310 374 I C -2.808 173.414 176.117 0.175 0.000 1.153 374 I CA -3.361 58.011 61.300 0.120 0.000 0.993 374 I CB 2.588 40.657 38.000 0.115 0.000 1.237 374 I HN 0.340 nan 8.210 nan 0.000 0.443 375 P HA 0.123 nan 4.420 nan 0.000 0.265 375 P C 0.610 178.031 177.300 0.201 0.000 1.193 375 P CA 0.137 63.347 63.100 0.184 0.000 0.765 375 P CB 0.793 32.585 31.700 0.153 0.000 0.823 376 G N 3.047 111.960 108.800 0.189 0.000 2.777 376 G HA2 -0.113 3.849 3.960 0.003 0.000 0.211 376 G HA3 -0.113 3.849 3.960 0.003 0.000 0.211 376 G C 0.413 175.367 174.900 0.091 0.000 1.149 376 G CA -0.256 44.940 45.100 0.160 0.000 0.785 376 G HN 0.532 nan 8.290 nan 0.000 0.536 377 R N 0.080 120.634 120.500 0.089 0.000 3.516 377 R HA -0.159 4.183 4.340 0.003 0.000 0.271 377 R C -0.176 176.111 176.300 -0.023 0.000 1.098 377 R CA 0.550 56.680 56.100 0.049 0.000 0.732 377 R CB -1.987 28.366 30.300 0.090 0.000 1.152 377 R HN 0.334 nan 8.270 nan 0.000 0.455 378 D N -2.642 117.725 120.400 -0.055 0.000 2.837 378 D HA -0.202 4.440 4.640 0.003 0.000 0.230 378 D C 0.304 176.484 176.300 -0.199 0.000 1.152 378 D CA 1.705 55.636 54.000 -0.115 0.000 0.736 378 D CB -1.007 39.736 40.800 -0.094 0.000 1.084 378 D HN 0.684 nan 8.370 nan 0.000 0.429 379 A N -0.420 122.209 122.820 -0.319 0.000 2.351 379 A HA 0.560 4.882 4.320 0.003 0.000 0.257 379 A C 1.362 178.497 177.584 -0.748 0.000 1.087 379 A CA -0.174 51.558 52.037 -0.509 0.000 0.798 379 A CB 0.590 19.225 19.000 -0.608 0.000 1.033 379 A HN 0.243 nan 8.150 nan 0.000 0.488 380 L N 0.269 121.228 121.223 -0.441 0.000 2.653 380 L HA 0.206 4.548 4.340 0.003 0.000 0.230 380 L C 0.553 177.526 176.870 0.172 0.000 1.055 380 L CA 0.434 55.188 54.840 -0.144 0.000 0.880 380 L CB 0.404 42.497 42.059 0.056 0.000 1.195 380 L HN 0.606 nan 8.230 nan 0.000 0.492 381 S N 0.268 116.111 115.700 0.238 0.000 2.569 381 S HA 0.795 5.267 4.470 0.003 0.000 0.280 381 S C -0.668 174.190 174.600 0.429 0.000 1.111 381 S CA -0.630 57.796 58.200 0.377 0.000 0.887 381 S CB 2.445 65.736 63.200 0.152 0.000 1.095 381 S HN 0.163 nan 8.310 nan 0.000 0.476 382 M N 0.085 119.852 119.600 0.280 0.000 2.664 382 M HA 0.854 5.336 4.480 0.003 0.000 0.279 382 M C -0.915 175.437 176.300 0.088 0.000 1.275 382 M CA -0.552 54.842 55.300 0.155 0.000 0.829 382 M CB 2.110 34.695 32.600 -0.025 0.000 1.727 382 M HN 0.496 nan 8.290 nan 0.000 0.459 383 T N 0.658 115.262 114.554 0.083 0.000 2.889 383 T HA 0.702 5.054 4.350 0.003 0.000 0.315 383 T C -1.862 172.942 174.700 0.173 0.000 1.291 383 T CA -0.648 61.524 62.100 0.121 0.000 1.028 383 T CB 1.638 70.594 68.868 0.147 0.000 1.235 383 T HN 0.613 nan 8.240 nan 0.000 0.491 384 I N 2.964 123.621 120.570 0.145 0.000 2.474 384 I HA 0.423 4.595 4.170 0.003 0.000 0.294 384 I C -0.308 175.789 176.117 -0.033 0.000 1.005 384 I CA -0.718 60.616 61.300 0.056 0.000 1.113 384 I CB 1.688 39.681 38.000 -0.011 0.000 1.289 384 I HN 0.762 nan 8.210 nan 0.000 0.436 385 D N 4.371 124.562 120.400 -0.348 0.000 2.329 385 D HA 0.233 4.875 4.640 0.003 0.000 0.232 385 D C 0.926 177.048 176.300 -0.297 0.000 1.088 385 D CA -0.323 53.309 54.000 -0.613 0.000 0.835 385 D CB 1.345 41.274 40.800 -1.451 0.000 1.078 385 D HN 0.275 nan 8.370 nan 0.000 0.495 386 Q N 2.194 121.883 119.800 -0.185 0.000 2.016 386 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 386 Q C 1.487 177.424 176.000 -0.106 0.000 0.978 386 Q CA 1.472 57.198 55.803 -0.129 0.000 0.833 386 Q CB -0.167 28.497 28.738 -0.124 0.000 0.895 386 Q HN 0.708 nan 8.270 nan 0.000 0.427 387 Q N 0.069 119.801 119.800 -0.113 0.000 2.230 387 Q HA -0.051 4.291 4.340 0.003 0.000 0.202 387 Q C 1.487 177.456 176.000 -0.051 0.000 0.963 387 Q CA 0.758 56.520 55.803 -0.067 0.000 0.866 387 Q CB 0.126 28.834 28.738 -0.049 0.000 0.931 387 Q HN 0.090 nan 8.270 nan 0.000 0.452 388 R N 0.288 120.728 120.500 -0.101 0.000 2.362 388 R HA 0.111 4.453 4.340 0.003 0.000 0.227 388 R C -0.434 175.836 176.300 -0.050 0.000 0.905 388 R CA -0.045 56.018 56.100 -0.063 0.000 1.067 388 R CB 0.359 30.614 30.300 -0.075 0.000 1.078 388 R HN 0.143 nan 8.270 nan 0.000 0.516 389 N N 0.788 119.464 118.700 -0.040 0.000 2.708 389 N HA -0.193 4.548 4.740 0.003 0.000 0.255 389 N C -1.225 174.258 175.510 -0.046 0.000 1.046 389 N CA 0.917 53.984 53.050 0.030 0.000 0.715 389 N CB -1.172 37.358 38.487 0.071 0.000 0.895 389 N HN 0.218 nan 8.380 nan 0.000 0.545 390 L N -0.242 120.907 121.223 -0.123 0.000 2.341 390 L HA 0.659 5.001 4.340 0.003 0.000 0.267 390 L C 0.309 177.149 176.870 -0.049 0.000 1.009 390 L CA -0.637 54.152 54.840 -0.086 0.000 0.819 390 L CB 2.227 44.206 42.059 -0.135 0.000 1.323 390 L HN 0.145 nan 8.230 nan 0.000 0.425 391 M N 3.211 122.828 119.600 0.029 0.000 2.259 391 M HA 0.553 5.035 4.480 0.003 0.000 0.304 391 M C -1.817 174.599 176.300 0.194 0.000 1.019 391 M CA -0.471 54.849 55.300 0.032 0.000 0.922 391 M CB 1.701 34.167 32.600 -0.222 0.000 1.600 391 M HN 0.467 nan 8.290 nan 0.000 0.433 392 L N 3.869 125.201 121.223 0.181 0.000 2.325 392 L HA 0.699 5.041 4.340 0.003 0.000 0.279 392 L C 0.214 177.185 176.870 0.168 0.000 1.054 392 L CA -0.653 54.259 54.840 0.121 0.000 0.804 392 L CB 1.760 43.771 42.059 -0.080 0.000 1.200 392 L HN 0.786 nan 8.230 nan 0.000 0.436 393 T N 0.519 115.213 114.554 0.233 0.000 2.916 393 T HA 0.772 5.124 4.350 0.003 0.000 0.292 393 T C -0.995 173.789 174.700 0.140 0.000 1.055 393 T CA -0.803 61.464 62.100 0.279 0.000 1.009 393 T CB 2.208 71.329 68.868 0.421 0.000 1.118 393 T HN 0.383 nan 8.240 nan 0.000 0.497 394 L N 1.930 123.210 121.223 0.095 0.000 2.505 394 L HA 0.590 4.932 4.340 0.003 0.000 0.266 394 L C -0.686 176.155 176.870 -0.049 0.000 0.954 394 L CA -0.348 54.495 54.840 0.006 0.000 0.852 394 L CB 2.111 44.169 42.059 -0.001 0.000 1.282 394 L HN 0.875 nan 8.230 nan 0.000 0.403 395 D N 1.981 122.339 120.400 -0.069 0.000 2.368 395 D HA 0.413 5.055 4.640 0.003 0.000 0.218 395 D C 1.099 177.341 176.300 -0.096 0.000 1.112 395 D CA 0.513 54.455 54.000 -0.097 0.000 0.834 395 D CB 0.789 41.536 40.800 -0.089 0.000 0.953 395 D HN 0.943 nan 8.370 nan 0.000 0.505 396 G N -0.699 108.045 108.800 -0.093 0.000 2.376 396 G HA2 -0.179 3.783 3.960 0.003 0.000 0.208 396 G HA3 -0.179 3.783 3.960 0.003 0.000 0.208 396 G C 1.091 175.948 174.900 -0.072 0.000 1.032 396 G CA 0.042 45.081 45.100 -0.102 0.000 0.641 396 G HN 0.765 nan 8.290 nan 0.000 0.503 397 G N -0.092 108.672 108.800 -0.059 0.000 2.599 397 G HA2 0.423 4.385 3.960 0.003 0.000 0.196 397 G HA3 0.423 4.385 3.960 0.003 0.000 0.196 397 G C 0.110 174.981 174.900 -0.048 0.000 1.148 397 G CA 0.729 45.806 45.100 -0.038 0.000 0.809 397 G HN 0.606 nan 8.290 nan 0.000 0.764 398 N N -0.434 118.229 118.700 -0.062 0.000 2.314 398 N HA 0.598 5.340 4.740 0.003 0.000 0.304 398 N C -1.381 174.081 175.510 -0.080 0.000 1.073 398 N CA -0.552 52.451 53.050 -0.078 0.000 0.822 398 N CB 3.277 41.726 38.487 -0.063 0.000 1.280 398 N HN -0.117 nan 8.380 nan 0.000 0.489 399 V N 1.903 121.750 119.914 -0.112 0.000 2.417 399 V HA 0.369 4.491 4.120 0.003 0.000 0.291 399 V C -0.609 175.438 176.094 -0.078 0.000 1.024 399 V CA -0.875 61.368 62.300 -0.095 0.000 0.861 399 V CB 1.161 32.891 31.823 -0.154 0.000 0.985 399 V HN 0.683 nan 8.190 nan 0.000 0.436 400 N N 3.359 122.043 118.700 -0.026 0.000 2.421 400 N HA 0.498 5.240 4.740 0.003 0.000 0.285 400 N C -0.855 174.619 175.510 -0.059 0.000 1.027 400 N CA -0.344 52.661 53.050 -0.074 0.000 0.918 400 N CB 2.506 40.977 38.487 -0.027 0.000 1.152 400 N HN 0.367 nan 8.380 nan 0.000 0.485 401 V N 3.181 123.005 119.914 -0.151 0.000 2.370 401 V HA 0.359 4.481 4.120 0.003 0.000 0.283 401 V C -0.855 175.150 176.094 -0.148 0.000 1.023 401 V CA -0.574 61.697 62.300 -0.048 0.000 0.857 401 V CB -0.070 31.775 31.823 0.037 0.000 0.985 401 V HN 0.499 nan 8.190 nan 0.000 0.443 402 Y N 1.762 122.078 120.300 0.027 0.000 2.429 402 Y HA 0.481 5.033 4.550 0.003 0.000 0.342 402 Y C 0.123 176.020 175.900 -0.005 0.000 1.004 402 Y CA -1.076 57.032 58.100 0.013 0.000 1.075 402 Y CB 1.626 40.084 38.460 -0.003 0.000 1.214 402 Y HN 0.677 nan 8.280 nan 0.000 0.455 403 D N 3.619 124.113 120.400 0.157 0.000 2.316 403 D HA 0.181 4.823 4.640 0.003 0.000 0.245 403 D C 0.123 176.456 176.300 0.056 0.000 1.171 403 D CA -0.250 53.799 54.000 0.082 0.000 0.856 403 D CB 0.561 41.402 40.800 0.068 0.000 1.090 403 D HN 0.577 nan 8.370 nan 0.000 0.476 404 I N 1.042 121.599 120.570 -0.022 0.000 3.816 404 I HA 0.203 4.375 4.170 0.003 0.000 0.334 404 I C 0.985 177.007 176.117 -0.159 0.000 1.551 404 I CA -0.474 60.772 61.300 -0.091 0.000 1.153 404 I CB 0.164 38.029 38.000 -0.225 0.000 1.197 404 I HN 0.213 nan 8.210 nan 0.000 0.439 405 S N -0.490 115.166 115.700 -0.074 0.000 2.474 405 S HA 0.060 4.532 4.470 0.003 0.000 0.235 405 S C 0.896 175.458 174.600 -0.063 0.000 0.997 405 S CA 0.434 58.597 58.200 -0.061 0.000 0.949 405 S CB -0.287 62.914 63.200 0.001 0.000 0.766 405 S HN 0.587 nan 8.310 nan 0.000 0.517 406 Q N 0.208 119.980 119.800 -0.047 0.000 2.416 406 Q HA 0.454 4.796 4.340 0.003 0.000 0.279 406 Q C -2.336 173.647 176.000 -0.029 0.000 1.101 406 Q CA -2.379 53.405 55.803 -0.032 0.000 0.830 406 Q CB 0.879 29.612 28.738 -0.008 0.000 1.402 406 Q HN -0.035 nan 8.270 nan 0.000 0.445 407 P HA -0.155 nan 4.420 nan 0.000 0.217 407 P C -0.143 177.156 177.300 -0.001 0.000 1.148 407 P CA 1.251 64.333 63.100 -0.030 0.000 0.828 407 P CB 0.406 32.077 31.700 -0.047 0.000 0.783 408 E N 0.421 120.626 120.200 0.008 0.000 2.152 408 E HA 0.175 4.527 4.350 0.003 0.000 0.285 408 E C -2.312 174.327 176.600 0.066 0.000 1.043 408 E CA -2.787 53.632 56.400 0.031 0.000 0.839 408 E CB 0.454 30.168 29.700 0.023 0.000 1.069 408 E HN 0.035 nan 8.360 nan 0.000 0.399 409 P HA 0.028 nan 4.420 nan 0.000 0.268 409 P C -1.214 176.215 177.300 0.215 0.000 1.205 409 P CA -0.080 63.097 63.100 0.127 0.000 0.771 409 P CB 0.528 32.230 31.700 0.005 0.000 0.858 410 K N 3.446 123.984 120.400 0.230 0.000 2.274 410 K HA 0.408 4.730 4.320 0.003 0.000 0.262 410 K C -1.330 175.372 176.600 0.169 0.000 0.961 410 K CA -0.978 55.417 56.287 0.181 0.000 0.833 410 K CB 0.310 32.867 32.500 0.094 0.000 1.102 410 K HN 0.219 nan 8.250 nan 0.000 0.436 411 L N 6.436 127.688 121.223 0.048 0.000 2.361 411 L HA 0.237 4.579 4.340 0.003 0.000 0.278 411 L C 0.048 176.826 176.870 -0.152 0.000 1.113 411 L CA 0.484 55.152 54.840 -0.286 0.000 0.849 411 L CB 0.183 42.062 42.059 -0.300 0.000 1.155 411 L HN 0.893 nan 8.230 nan 0.000 0.452 412 L N 4.886 126.014 121.223 -0.159 0.000 2.221 412 L HA 0.255 4.597 4.340 0.003 0.000 0.202 412 L C 0.788 177.620 176.870 -0.064 0.000 1.074 412 L CA 0.263 55.067 54.840 -0.059 0.000 0.795 412 L CB -0.253 41.808 42.059 0.003 0.000 0.960 412 L HN 0.774 nan 8.230 nan 0.000 0.458 413 R N -1.570 118.867 120.500 -0.104 0.000 2.765 413 R HA 0.397 4.739 4.340 0.003 0.000 0.277 413 R C -1.569 174.665 176.300 -0.110 0.000 1.028 413 R CA -0.708 55.344 56.100 -0.080 0.000 0.860 413 R CB 1.139 31.421 30.300 -0.031 0.000 1.270 413 R HN -0.312 nan 8.270 nan 0.000 0.484 414 T N 1.935 116.436 114.554 -0.087 0.000 2.824 414 T HA 0.480 4.832 4.350 0.003 0.000 0.282 414 T C -0.130 174.521 174.700 -0.082 0.000 0.993 414 T CA -0.633 61.413 62.100 -0.090 0.000 0.967 414 T CB 1.025 69.846 68.868 -0.079 0.000 0.960 414 T HN 0.383 nan 8.240 nan 0.000 0.441 415 I N 3.287 123.789 120.570 -0.113 0.000 2.291 415 I HA 0.223 4.395 4.170 0.003 0.000 0.290 415 I C 0.659 176.684 176.117 -0.153 0.000 1.050 415 I CA -0.431 60.776 61.300 -0.155 0.000 1.245 415 I CB 0.570 38.395 38.000 -0.291 0.000 1.405 415 I HN 0.515 nan 8.210 nan 0.000 0.478 416 E N 4.600 124.744 120.200 -0.094 0.000 2.313 416 E HA 0.325 4.677 4.350 0.003 0.000 0.276 416 E C 0.856 177.421 176.600 -0.058 0.000 1.031 416 E CA -0.079 56.280 56.400 -0.069 0.000 0.857 416 E CB 1.141 30.816 29.700 -0.042 0.000 1.040 416 E HN 0.862 nan 8.360 nan 0.000 0.408 417 G N 2.430 111.204 108.800 -0.044 0.000 2.221 417 G HA2 -0.340 3.622 3.960 0.003 0.000 0.265 417 G HA3 -0.340 3.622 3.960 0.003 0.000 0.265 417 G C 0.811 175.730 174.900 0.032 0.000 1.041 417 G CA 0.331 45.427 45.100 -0.006 0.000 0.807 417 G HN 0.636 nan 8.290 nan 0.000 0.502 418 A N -1.365 121.428 122.820 -0.045 0.000 2.067 418 A HA 0.647 4.969 4.320 0.003 0.000 0.219 418 A C 1.544 179.298 177.584 0.284 0.000 1.158 418 A CA 2.145 54.158 52.037 -0.040 0.000 0.661 418 A CB 0.031 18.813 19.000 -0.363 0.000 0.801 418 A HN 2.385 nan 8.150 nan 0.000 0.452 419 A N -1.846 121.076 122.820 0.171 0.000 2.610 419 A HA 0.610 4.932 4.320 0.003 0.000 0.291 419 A C 0.096 177.738 177.584 0.096 0.000 1.086 419 A CA -0.107 52.048 52.037 0.197 0.000 0.677 419 A CB 0.276 19.329 19.000 0.089 0.000 1.278 419 A HN 0.093 nan 8.150 nan 0.000 0.414 420 E N -0.198 120.053 120.200 0.085 0.000 2.140 420 E HA 0.320 4.672 4.350 0.003 0.000 0.191 420 E C 0.503 177.105 176.600 0.004 0.000 0.973 420 E CA 1.000 57.427 56.400 0.045 0.000 0.829 420 E CB 0.374 30.113 29.700 0.066 0.000 0.781 420 E HN 0.859 nan 8.360 nan 0.000 0.466 421 A N 1.275 124.086 122.820 -0.015 0.000 3.124 421 A HA 0.287 4.609 4.320 0.003 0.000 0.295 421 A C -0.795 176.729 177.584 -0.101 0.000 1.199 421 A CA -0.437 51.565 52.037 -0.059 0.000 0.845 421 A CB 0.999 19.985 19.000 -0.023 0.000 1.381 421 A HN -0.003 nan 8.150 nan 0.000 0.537 422 S N 1.087 116.721 115.700 -0.110 0.000 2.454 422 S HA 0.701 5.173 4.470 0.003 0.000 0.306 422 S C 0.182 174.678 174.600 -0.173 0.000 1.100 422 S CA -0.494 57.627 58.200 -0.132 0.000 1.087 422 S CB 0.679 63.829 63.200 -0.085 0.000 1.019 422 S HN 0.575 nan 8.310 nan 0.000 0.480 423 L N 3.868 124.956 121.223 -0.225 0.000 3.014 423 L HA 0.469 4.811 4.340 0.003 0.000 0.263 423 L C 0.328 177.107 176.870 -0.153 0.000 1.207 423 L CA -0.011 54.676 54.840 -0.255 0.000 1.017 423 L CB 0.269 42.027 42.059 -0.503 0.000 1.360 423 L HN 0.619 nan 8.230 nan 0.000 0.560 424 Q N 0.928 120.665 119.800 -0.105 0.000 2.281 424 Q HA 0.462 4.804 4.340 0.003 0.000 0.263 424 Q C -2.039 173.947 176.000 -0.023 0.000 0.989 424 Q CA -0.164 55.611 55.803 -0.046 0.000 0.852 424 Q CB 3.646 32.353 28.738 -0.052 0.000 1.337 424 Q HN -0.061 nan 8.270 nan 0.000 0.418 425 V N 3.647 123.560 119.914 -0.002 0.000 2.735 425 V HA 0.625 4.746 4.120 0.003 0.000 0.310 425 V C -1.647 174.446 176.094 -0.002 0.000 1.061 425 V CA -0.134 62.157 62.300 -0.016 0.000 0.913 425 V CB 2.373 34.157 31.823 -0.066 0.000 1.005 425 V HN 0.904 nan 8.190 nan 0.000 0.428 426 Q N 4.138 123.950 119.800 0.020 0.000 2.345 426 Q HA 0.510 4.852 4.340 0.003 0.000 0.275 426 Q C -1.679 174.381 176.000 0.101 0.000 1.063 426 Q CA -0.492 55.360 55.803 0.082 0.000 0.819 426 Q CB 3.028 31.835 28.738 0.115 0.000 1.356 426 Q HN 0.702 nan 8.270 nan 0.000 0.418 427 F N 0.848 120.885 119.950 0.146 0.000 2.418 427 F HA 0.112 4.642 4.527 0.004 0.000 0.341 427 F C 1.046 177.009 175.800 0.271 0.000 1.120 427 F CA -0.201 57.913 58.000 0.190 0.000 1.232 427 F CB 0.571 39.625 39.000 0.090 0.000 1.175 427 F HN 0.436 nan 8.300 nan 0.000 0.569 428 H N 3.502 122.882 119.070 0.516 0.000 2.964 428 H HA 0.081 4.638 4.556 0.003 0.000 0.328 428 H C -2.229 173.240 175.328 0.236 0.000 1.030 428 H CA -1.265 55.016 56.048 0.388 0.000 1.445 428 H CB 0.844 30.839 29.762 0.388 0.000 1.449 428 H HN 0.213 nan 8.280 nan 0.000 0.581 429 P HA -0.060 nan 4.420 nan 0.000 0.271 429 P C 0.595 178.022 177.300 0.212 0.000 1.216 429 P CA 0.075 63.256 63.100 0.135 0.000 0.771 429 P CB 0.800 32.510 31.700 0.016 0.000 0.864 430 V N 0.066 120.057 119.914 0.129 0.000 3.604 430 V HA 0.277 4.399 4.120 0.003 0.000 0.277 430 V C 1.795 177.923 176.094 0.056 0.000 1.399 430 V CA 1.228 63.589 62.300 0.101 0.000 1.034 430 V CB -0.510 31.361 31.823 0.081 0.000 0.824 430 V HN 0.518 nan 8.190 nan 0.000 0.439 431 G N 1.197 110.021 108.800 0.039 0.000 2.432 431 G HA2 0.336 4.298 3.960 0.003 0.000 0.219 431 G HA3 0.336 4.298 3.960 0.003 0.000 0.219 431 G C 1.131 176.046 174.900 0.025 0.000 1.135 431 G CA 0.991 46.105 45.100 0.023 0.000 0.767 431 G HN 1.631 nan 8.290 nan 0.000 0.550 432 G N 0.000 108.818 108.800 0.031 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.115 45.100 0.025 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925