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 2iup_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 1.861 122.066 120.200 0.008 0.000 2.343 74 E HA 0.380 4.732 4.350 0.004 0.000 0.269 74 E C -0.591 176.018 176.600 0.015 0.000 1.047 74 E CA -0.545 55.862 56.400 0.011 0.000 0.874 74 E CB 1.815 31.520 29.700 0.008 0.000 1.033 74 E HN 0.158 nan 8.360 nan 0.000 0.409 75 V N 3.461 123.388 119.914 0.021 0.000 2.525 75 V HA 0.127 4.250 4.120 0.004 0.000 0.299 75 V C -0.773 175.344 176.094 0.039 0.000 1.034 75 V CA -0.855 61.461 62.300 0.027 0.000 0.863 75 V CB 1.649 33.488 31.823 0.026 0.000 0.999 75 V HN 0.478 nan 8.190 nan 0.000 0.423 76 L N 6.223 127.469 121.223 0.039 0.000 2.410 76 L HA 0.618 4.960 4.340 0.004 0.000 0.273 76 L C 0.493 177.406 176.870 0.072 0.000 1.144 76 L CA 0.917 55.790 54.840 0.055 0.000 0.863 76 L CB 1.007 43.092 42.059 0.043 0.000 1.140 76 L HN 0.920 nan 8.230 nan 0.000 0.463 77 T N 1.900 116.531 114.554 0.128 0.000 2.908 77 T HA 0.885 5.237 4.350 0.004 0.000 0.290 77 T C 0.115 174.904 174.700 0.148 0.000 1.034 77 T CA -0.272 61.904 62.100 0.127 0.000 1.010 77 T CB 1.574 70.540 68.868 0.163 0.000 1.068 77 T HN 0.771 nan 8.240 nan 0.000 0.481 78 G N -0.879 107.918 108.800 -0.004 0.000 2.828 78 G HA2 0.590 4.552 3.960 0.004 0.000 0.244 78 G HA3 0.590 4.552 3.960 0.004 0.000 0.244 78 G C 0.875 175.569 174.900 -0.344 0.000 1.365 78 G CA -0.552 44.516 45.100 -0.054 0.000 1.041 78 G HN 1.987 nan 8.290 nan 0.000 0.560 79 G N -1.760 106.916 108.800 -0.206 0.000 2.143 79 G HA2 -0.214 3.748 3.960 0.004 0.000 0.249 79 G HA3 -0.214 3.748 3.960 0.004 0.000 0.249 79 G C 0.327 175.092 174.900 -0.225 0.000 0.981 79 G CA 0.474 45.447 45.100 -0.211 0.000 0.665 79 G HN 0.785 nan 8.290 nan 0.000 0.528 80 H N 0.535 119.626 119.070 0.034 0.000 2.505 80 H HA 0.597 5.154 4.556 0.001 0.000 0.351 80 H C 0.457 175.806 175.328 0.033 0.000 1.151 80 H CA 0.419 56.484 56.048 0.028 0.000 1.339 80 H CB 1.483 31.260 29.762 0.024 0.000 1.483 80 H HN 0.216 nan 8.280 nan 0.000 0.558 81 S N 0.607 116.402 115.700 0.159 0.000 2.672 81 S HA 0.194 4.666 4.470 0.004 0.000 0.276 81 S C 0.286 174.931 174.600 0.074 0.000 1.207 81 S CA -0.901 57.357 58.200 0.097 0.000 1.002 81 S CB 1.501 64.742 63.200 0.069 0.000 0.998 81 S HN 0.294 nan 8.310 nan 0.000 0.542 82 V N 2.942 122.886 119.914 0.050 0.000 2.694 82 V HA -0.016 4.106 4.120 0.004 0.000 0.306 82 V C 1.594 177.685 176.094 -0.006 0.000 1.054 82 V CA 0.693 63.000 62.300 0.012 0.000 1.161 82 V CB 0.909 32.734 31.823 0.003 0.000 0.916 82 V HN 1.131 nan 8.190 nan 0.000 0.490 83 S N 3.017 118.701 115.700 -0.026 0.000 2.489 83 S HA 0.223 4.695 4.470 0.004 0.000 0.228 83 S C 0.707 175.283 174.600 -0.039 0.000 0.995 83 S CA 0.361 58.542 58.200 -0.031 0.000 0.934 83 S CB 0.088 63.265 63.200 -0.039 0.000 0.771 83 S HN 1.065 nan 8.310 nan 0.000 0.522 84 A N 2.500 125.289 122.820 -0.052 0.000 2.337 84 A HA 0.777 5.099 4.320 0.004 0.000 0.331 84 A C -2.737 174.810 177.584 -0.062 0.000 1.137 84 A CA -2.312 49.688 52.037 -0.062 0.000 0.807 84 A CB 0.612 19.564 19.000 -0.080 0.000 1.250 84 A HN 0.270 nan 8.150 nan 0.000 0.468 85 P HA 0.063 nan 4.420 nan 0.000 0.269 85 P C 0.278 177.519 177.300 -0.099 0.000 1.215 85 P CA 0.078 63.138 63.100 -0.067 0.000 0.780 85 P CB 0.568 32.239 31.700 -0.049 0.000 0.898 86 Q N 1.139 120.840 119.800 -0.165 0.000 2.173 86 Q HA -0.234 4.108 4.340 0.004 0.000 0.208 86 Q C 1.860 177.747 176.000 -0.188 0.000 0.989 86 Q CA 1.973 57.545 55.803 -0.385 0.000 0.872 86 Q CB -0.145 28.253 28.738 -0.567 0.000 0.909 86 Q HN 0.661 nan 8.270 nan 0.000 0.420 87 E N 0.073 120.248 120.200 -0.042 0.000 2.409 87 E HA -0.163 4.189 4.350 0.004 0.000 0.198 87 E C 0.830 177.552 176.600 0.202 0.000 1.024 87 E CA 0.907 57.365 56.400 0.096 0.000 0.861 87 E CB -0.071 29.672 29.700 0.071 0.000 0.788 87 E HN 0.277 nan 8.360 nan 0.000 0.521 88 N N 0.570 119.313 118.700 0.071 0.000 2.353 88 N HA 0.067 4.810 4.740 0.004 0.000 0.185 88 N C -0.197 175.380 175.510 0.111 0.000 1.098 88 N CA 0.171 53.198 53.050 -0.038 0.000 0.872 88 N CB 0.297 38.680 38.487 -0.175 0.000 0.970 88 N HN 0.129 nan 8.380 nan 0.000 0.467 89 R N 0.767 121.374 120.500 0.178 0.000 2.349 89 R HA 0.495 4.838 4.340 0.004 0.000 0.299 89 R C 0.130 176.494 176.300 0.106 0.000 1.027 89 R CA -0.428 55.712 56.100 0.066 0.000 0.958 89 R CB 1.405 31.717 30.300 0.021 0.000 1.047 89 R HN 0.132 nan 8.270 nan 0.000 0.468 90 I N -1.483 118.989 120.570 -0.162 0.000 2.892 90 I HA 0.515 4.687 4.170 0.004 0.000 0.306 90 I C -1.372 174.415 176.117 -0.550 0.000 1.078 90 I CA -1.290 59.868 61.300 -0.236 0.000 1.032 90 I CB 2.024 39.883 38.000 -0.234 0.000 1.229 90 I HN 0.424 nan 8.210 nan 0.000 0.435 91 Y N 3.085 123.383 120.300 -0.003 0.000 2.332 91 Y HA 0.565 5.117 4.550 0.003 0.000 0.326 91 Y C -0.527 175.370 175.900 -0.004 0.000 0.978 91 Y CA -0.913 57.191 58.100 0.006 0.000 1.205 91 Y CB 2.084 40.533 38.460 -0.020 0.000 1.131 91 Y HN 0.278 nan 8.280 nan 0.000 0.462 92 V N 5.211 125.193 119.914 0.113 0.000 2.333 92 V HA 0.216 4.338 4.120 0.004 0.000 0.274 92 V C 0.012 176.111 176.094 0.009 0.000 1.028 92 V CA -0.699 61.641 62.300 0.067 0.000 0.851 92 V CB 1.008 32.903 31.823 0.120 0.000 1.000 92 V HN 0.702 nan 8.190 nan 0.000 0.456 93 M N 4.846 124.425 119.600 -0.034 0.000 2.264 93 M HA 0.314 4.796 4.480 0.004 0.000 0.340 93 M C -0.300 175.913 176.300 -0.146 0.000 1.420 93 M CA -0.175 55.067 55.300 -0.097 0.000 1.254 93 M CB -0.029 32.510 32.600 -0.102 0.000 1.575 93 M HN 0.561 nan 8.290 nan 0.000 0.452 94 D N 2.343 122.620 120.400 -0.205 0.000 2.380 94 D HA 0.153 4.795 4.640 0.004 0.000 0.230 94 D C 0.904 177.109 176.300 -0.159 0.000 1.154 94 D CA 0.194 54.077 54.000 -0.194 0.000 0.859 94 D CB 0.970 41.587 40.800 -0.305 0.000 1.045 94 D HN 0.751 nan 8.370 nan 0.000 0.495 95 S N 2.244 117.865 115.700 -0.131 0.000 2.399 95 S HA -0.147 4.326 4.470 0.004 0.000 0.231 95 S C 1.164 175.733 174.600 -0.053 0.000 1.022 95 S CA 0.531 58.666 58.200 -0.108 0.000 0.983 95 S CB -0.450 62.703 63.200 -0.079 0.000 0.803 95 S HN 0.514 nan 8.310 nan 0.000 0.480 96 V N 1.701 121.606 119.914 -0.015 0.000 5.830 96 V HA -0.232 3.890 4.120 0.004 0.000 0.274 96 V C 0.752 176.869 176.094 0.039 0.000 0.632 96 V CA 0.995 63.314 62.300 0.031 0.000 0.594 96 V CB -2.921 28.926 31.823 0.040 0.000 0.249 96 V HN 0.629 nan 8.190 nan 0.000 0.697 97 F N 0.555 120.445 119.950 -0.100 0.000 2.202 97 F HA -0.165 4.364 4.527 0.004 0.000 0.301 97 F C 2.052 177.779 175.800 -0.122 0.000 1.082 97 F CA 2.302 60.235 58.000 -0.112 0.000 1.313 97 F CB 0.073 39.005 39.000 -0.114 0.000 1.024 97 F HN 0.341 nan 8.300 nan 0.000 0.495 98 M N -0.920 118.641 119.600 -0.066 0.000 2.358 98 M HA -0.140 4.343 4.480 0.004 0.000 0.264 98 M C 0.129 175.985 176.300 -0.740 0.000 1.064 98 M CA 1.500 56.602 55.300 -0.330 0.000 1.093 98 M CB -0.798 31.651 32.600 -0.251 0.000 1.401 98 M HN 0.130 nan 8.290 nan 0.000 0.440 99 H N -0.603 118.429 119.070 -0.063 0.000 2.597 99 H HA 0.161 4.721 4.556 0.006 0.000 0.225 99 H C 0.663 175.961 175.328 -0.050 0.000 1.422 99 H CA -0.413 55.606 56.048 -0.047 0.000 1.335 99 H CB 0.224 29.979 29.762 -0.013 0.000 1.783 99 H HN 0.085 nan 8.280 nan 0.000 0.513 100 L N 2.025 123.205 121.223 -0.070 0.000 2.349 100 L HA -0.112 4.230 4.340 0.004 0.000 0.220 100 L C 2.269 179.145 176.870 0.010 0.000 1.130 100 L CA 1.932 56.699 54.840 -0.122 0.000 0.791 100 L CB -0.447 41.427 42.059 -0.309 0.000 0.918 100 L HN 0.451 nan 8.230 nan 0.000 0.444 101 T N -4.353 110.309 114.554 0.181 0.000 3.113 101 T HA -0.095 4.258 4.350 0.004 0.000 0.263 101 T C 1.253 176.019 174.700 0.110 0.000 1.143 101 T CA 0.767 63.001 62.100 0.224 0.000 1.090 101 T CB -0.269 68.715 68.868 0.195 0.000 0.922 101 T HN 0.487 nan 8.240 nan 0.000 0.521 102 E N 2.013 122.258 120.200 0.075 0.000 3.167 102 E HA 0.228 4.580 4.350 0.004 0.000 0.210 102 E C -0.082 176.527 176.600 0.015 0.000 1.004 102 E CA -0.385 56.045 56.400 0.051 0.000 1.256 102 E CB 0.423 30.159 29.700 0.060 0.000 1.193 102 E HN 0.642 nan 8.360 nan 0.000 0.448 103 S N 1.259 116.941 115.700 -0.031 0.000 2.576 103 S HA 0.244 4.716 4.470 0.004 0.000 0.272 103 S C 0.233 174.783 174.600 -0.083 0.000 1.352 103 S CA -0.446 57.706 58.200 -0.080 0.000 1.021 103 S CB 1.109 64.228 63.200 -0.135 0.000 0.887 103 S HN 0.398 nan 8.310 nan 0.000 0.542 104 R N -0.534 119.884 120.500 -0.136 0.000 2.712 104 R HA 0.471 4.813 4.340 0.004 0.000 0.272 104 R C -2.273 173.893 176.300 -0.225 0.000 1.032 104 R CA -0.894 55.117 56.100 -0.149 0.000 0.874 104 R CB 0.433 30.690 30.300 -0.071 0.000 1.256 104 R HN 0.498 nan 8.270 nan 0.000 0.468 105 V N 2.488 122.305 119.914 -0.161 0.000 2.394 105 V HA 0.359 4.481 4.120 0.004 0.000 0.282 105 V C -0.297 175.792 176.094 -0.009 0.000 1.031 105 V CA -0.709 61.530 62.300 -0.101 0.000 0.881 105 V CB 0.954 32.758 31.823 -0.032 0.000 0.982 105 V HN 0.566 nan 8.190 nan 0.000 0.451 106 H N 3.184 122.289 119.070 0.057 0.000 2.517 106 H HA 0.502 5.060 4.556 0.003 0.000 0.317 106 H C -0.378 174.869 175.328 -0.134 0.000 1.080 106 H CA -0.661 55.393 56.048 0.010 0.000 1.301 106 H CB 1.769 31.713 29.762 0.302 0.000 1.425 106 H HN 0.400 nan 8.280 nan 0.000 0.471 107 V N 5.471 125.175 119.914 -0.350 0.000 2.370 107 V HA 0.234 4.356 4.120 0.004 0.000 0.279 107 V C -0.467 175.262 176.094 -0.609 0.000 1.029 107 V CA -0.564 61.454 62.300 -0.470 0.000 0.870 107 V CB 0.171 31.742 31.823 -0.420 0.000 0.984 107 V HN 0.612 nan 8.190 nan 0.000 0.451 108 Y N 1.425 121.511 120.300 -0.356 0.000 2.536 108 Y HA 0.445 4.998 4.550 0.005 0.000 0.347 108 Y C 0.085 175.882 175.900 -0.172 0.000 1.000 108 Y CA -0.897 57.074 58.100 -0.215 0.000 1.051 108 Y CB 1.893 40.291 38.460 -0.103 0.000 1.259 108 Y HN 0.556 nan 8.280 nan 0.000 0.468 109 D N 1.529 121.963 120.400 0.057 0.000 2.347 109 D HA 0.016 4.658 4.640 0.004 0.000 0.235 109 D C 0.284 176.591 176.300 0.012 0.000 1.149 109 D CA -0.238 53.749 54.000 -0.021 0.000 0.850 109 D CB 0.680 41.438 40.800 -0.071 0.000 1.061 109 D HN 0.610 nan 8.370 nan 0.000 0.487 110 Y N 1.827 122.145 120.300 0.030 0.000 2.509 110 Y HA -0.053 4.499 4.550 0.004 0.000 0.293 110 Y C 1.994 177.913 175.900 0.031 0.000 1.133 110 Y CA 1.212 59.321 58.100 0.017 0.000 1.283 110 Y CB -0.790 37.686 38.460 0.025 0.000 1.001 110 Y HN 0.294 nan 8.280 nan 0.000 0.555 111 T N -1.249 113.009 114.554 -0.493 0.000 2.951 111 T HA -0.109 4.244 4.350 0.004 0.000 0.268 111 T C 1.077 175.716 174.700 -0.101 0.000 1.073 111 T CA 1.258 63.172 62.100 -0.310 0.000 1.134 111 T CB -0.490 68.151 68.868 -0.380 0.000 0.884 111 T HN 0.622 nan 8.240 nan 0.000 0.479 112 N N -0.327 118.330 118.700 -0.072 0.000 2.082 112 N HA 0.246 4.988 4.740 0.004 0.000 0.228 112 N C 1.299 176.821 175.510 0.021 0.000 1.341 112 N CA 0.340 53.377 53.050 -0.022 0.000 0.873 112 N CB -0.027 38.441 38.487 -0.032 0.000 1.137 112 N HN 0.541 nan 8.380 nan 0.000 0.505 113 G N 0.869 109.701 108.800 0.052 0.000 2.155 113 G HA2 -0.377 3.585 3.960 0.004 0.000 0.257 113 G HA3 -0.377 3.585 3.960 0.004 0.000 0.257 113 G C -0.152 174.901 174.900 0.254 0.000 0.983 113 G CA 0.581 45.752 45.100 0.118 0.000 0.676 113 G HN 0.694 nan 8.290 nan 0.000 0.528 114 K N -0.051 120.449 120.400 0.166 0.000 2.368 114 K HA 0.465 4.788 4.320 0.004 0.000 0.282 114 K C 0.011 176.658 176.600 0.077 0.000 1.035 114 K CA -0.886 55.477 56.287 0.125 0.000 0.973 114 K CB 0.117 32.636 32.500 0.031 0.000 0.957 114 K HN 0.074 nan 8.250 nan 0.000 0.474 115 F N 5.921 125.743 119.950 -0.212 0.000 2.506 115 F HA 0.099 4.628 4.527 0.003 0.000 0.371 115 F C 0.350 175.944 175.800 -0.344 0.000 1.078 115 F CA 0.041 57.679 58.000 -0.603 0.000 1.195 115 F CB 0.444 39.128 39.000 -0.526 0.000 1.099 115 F HN 0.543 nan 8.300 nan 0.000 0.548 116 L N 4.961 125.733 121.223 -0.751 0.000 2.575 116 L HA 0.481 4.823 4.340 0.004 0.000 0.228 116 L C 1.040 177.647 176.870 -0.439 0.000 1.075 116 L CA 0.392 54.978 54.840 -0.422 0.000 0.867 116 L CB -0.199 41.668 42.059 -0.318 0.000 1.097 116 L HN 0.841 nan 8.230 nan 0.000 0.485 117 G N 0.349 108.629 108.800 -0.865 0.000 2.327 117 G HA2 0.435 4.398 3.960 0.004 0.000 0.291 117 G HA3 0.435 4.398 3.960 0.004 0.000 0.291 117 G C -1.742 172.858 174.900 -0.500 0.000 1.290 117 G CA -0.238 44.586 45.100 -0.459 0.000 0.857 117 G HN -0.050 nan 8.290 nan 0.000 0.520 118 M N -1.887 117.652 119.600 -0.102 0.000 2.682 118 M HA 0.818 5.300 4.480 0.004 0.000 0.272 118 M C -1.551 174.736 176.300 -0.022 0.000 1.232 118 M CA -0.970 54.337 55.300 0.012 0.000 0.849 118 M CB 1.797 34.558 32.600 0.268 0.000 1.695 118 M HN 0.811 nan 8.290 nan 0.000 0.481 119 V N 2.056 121.895 119.914 -0.124 0.000 2.483 119 V HA 0.693 4.815 4.120 0.004 0.000 0.297 119 V C -2.370 173.544 176.094 -0.300 0.000 1.027 119 V CA -1.246 60.806 62.300 -0.412 0.000 0.855 119 V CB 1.943 33.324 31.823 -0.736 0.000 0.995 119 V HN 0.818 nan 8.190 nan 0.000 0.424 120 P HA 0.208 nan 4.420 nan 0.000 0.271 120 P C 0.216 177.482 177.300 -0.057 0.000 1.216 120 P CA 0.082 63.159 63.100 -0.039 0.000 0.771 120 P CB 1.015 32.776 31.700 0.103 0.000 0.864 121 T N -0.764 113.759 114.554 -0.051 0.000 3.393 121 T HA 0.536 4.888 4.350 0.004 0.000 0.298 121 T C 0.732 175.378 174.700 -0.090 0.000 1.004 121 T CA 0.274 62.336 62.100 -0.063 0.000 0.956 121 T CB -0.401 68.405 68.868 -0.103 0.000 1.182 121 T HN 0.597 nan 8.240 nan 0.000 0.497 122 A N 1.928 124.717 122.820 -0.052 0.000 5.483 122 A HA -0.184 4.138 4.320 0.004 0.000 0.309 122 A C -0.017 177.554 177.584 -0.021 0.000 1.898 122 A CA 0.851 52.847 52.037 -0.068 0.000 0.716 122 A CB -1.758 17.045 19.000 -0.327 0.000 1.309 122 A HN 1.114 nan 8.150 nan 0.000 0.380 123 F N 2.513 122.368 119.950 -0.158 0.000 2.438 123 F HA 0.485 5.013 4.527 0.002 0.000 0.360 123 F C 0.959 176.723 175.800 -0.059 0.000 1.118 123 F CA 0.525 58.475 58.000 -0.082 0.000 1.164 123 F CB -0.247 38.723 39.000 -0.049 0.000 1.131 123 F HN 1.007 nan 8.300 nan 0.000 0.527 124 N N 3.666 121.981 118.700 -0.642 0.000 2.667 124 N HA -0.186 4.556 4.740 0.004 0.000 0.263 124 N C -0.168 175.243 175.510 -0.165 0.000 1.038 124 N CA 0.757 53.511 53.050 -0.494 0.000 0.749 124 N CB -0.896 37.156 38.487 -0.725 0.000 0.892 124 N HN 0.977 nan 8.380 nan 0.000 0.546 125 G N 0.760 109.473 108.800 -0.144 0.000 2.527 125 G HA2 0.296 4.258 3.960 0.004 0.000 0.248 125 G HA3 0.296 4.258 3.960 0.004 0.000 0.248 125 G C -0.444 174.422 174.900 -0.057 0.000 1.231 125 G CA -0.311 44.745 45.100 -0.074 0.000 0.838 125 G HN 0.612 nan 8.290 nan 0.000 0.570 126 H N -1.024 117.926 119.070 -0.200 0.000 2.670 126 H HA 0.647 5.205 4.556 0.003 0.000 0.361 126 H C -0.932 174.368 175.328 -0.046 0.000 1.169 126 H CA -0.676 55.285 56.048 -0.145 0.000 1.198 126 H CB 2.617 32.235 29.762 -0.240 0.000 1.700 126 H HN 0.406 nan 8.280 nan 0.000 0.542 127 V N 1.696 121.778 119.914 0.280 0.000 3.012 127 V HA 0.306 4.428 4.120 0.004 0.000 0.307 127 V C -1.586 174.694 176.094 0.311 0.000 1.166 127 V CA -0.417 62.059 62.300 0.295 0.000 0.974 127 V CB 2.410 34.272 31.823 0.065 0.000 1.040 127 V HN 0.989 nan 8.190 nan 0.000 0.428 128 Q N 3.699 123.607 119.800 0.180 0.000 2.534 128 Q HA 0.787 5.129 4.340 0.004 0.000 0.290 128 Q C -2.165 173.680 176.000 -0.259 0.000 0.991 128 Q CA -0.926 54.838 55.803 -0.065 0.000 0.783 128 Q CB 2.420 31.070 28.738 -0.147 0.000 1.470 128 Q HN 0.480 nan 8.270 nan 0.000 0.406 129 V N 1.781 121.468 119.914 -0.379 0.000 2.483 129 V HA 0.387 4.509 4.120 0.004 0.000 0.295 129 V C 0.204 176.005 176.094 -0.488 0.000 1.035 129 V CA -0.483 61.484 62.300 -0.555 0.000 0.896 129 V CB 1.514 32.914 31.823 -0.705 0.000 0.986 129 V HN 0.916 nan 8.190 nan 0.000 0.447 130 S N 3.383 118.683 115.700 -0.666 0.000 2.558 130 S HA 0.017 4.489 4.470 0.004 0.000 0.288 130 S C 0.979 175.453 174.600 -0.209 0.000 1.318 130 S CA -0.239 57.688 58.200 -0.455 0.000 1.056 130 S CB 0.210 63.152 63.200 -0.430 0.000 0.853 130 S HN 0.700 nan 8.310 nan 0.000 0.505 131 N N 2.254 120.901 118.700 -0.088 0.000 2.205 131 N HA -0.127 4.615 4.740 0.004 0.000 0.186 131 N C 1.086 176.581 175.510 -0.026 0.000 1.015 131 N CA 1.581 54.605 53.050 -0.044 0.000 0.862 131 N CB -0.550 37.933 38.487 -0.007 0.000 0.986 131 N HN 0.949 nan 8.380 nan 0.000 0.429 132 D N -1.144 119.241 120.400 -0.024 0.000 2.349 132 D HA 0.089 4.731 4.640 0.004 0.000 0.224 132 D C 1.217 177.531 176.300 0.022 0.000 1.029 132 D CA 0.684 54.686 54.000 0.003 0.000 0.879 132 D CB -0.465 40.338 40.800 0.006 0.000 0.906 132 D HN 0.207 nan 8.370 nan 0.000 0.528 133 G N 0.552 109.347 108.800 -0.009 0.000 2.184 133 G HA2 -0.400 3.563 3.960 0.004 0.000 0.264 133 G HA3 -0.400 3.563 3.960 0.004 0.000 0.264 133 G C 1.092 176.081 174.900 0.149 0.000 0.975 133 G CA 0.614 45.773 45.100 0.099 0.000 0.642 133 G HN 0.483 nan 8.290 nan 0.000 0.536 134 K N -0.691 119.726 120.400 0.028 0.000 2.262 134 K HA 0.139 4.461 4.320 0.004 0.000 0.200 134 K C 0.816 177.418 176.600 0.003 0.000 1.049 134 K CA 0.661 56.971 56.287 0.039 0.000 0.979 134 K CB 0.139 32.651 32.500 0.021 0.000 0.773 134 K HN 0.181 nan 8.250 nan 0.000 0.474 135 K N 0.807 121.139 120.400 -0.112 0.000 2.435 135 K HA 0.429 4.751 4.320 0.004 0.000 0.251 135 K C -0.657 175.727 176.600 -0.360 0.000 0.954 135 K CA -0.591 55.602 56.287 -0.156 0.000 0.820 135 K CB 2.272 34.703 32.500 -0.114 0.000 1.292 135 K HN -0.094 nan 8.250 nan 0.000 0.436 136 I N 2.172 122.625 120.570 -0.195 0.000 2.377 136 I HA 0.323 4.496 4.170 0.004 0.000 0.293 136 I C -0.587 175.524 176.117 -0.010 0.000 0.987 136 I CA -0.852 60.305 61.300 -0.239 0.000 1.185 136 I CB 0.776 38.702 38.000 -0.125 0.000 1.341 136 I HN 0.370 nan 8.210 nan 0.000 0.455 137 Y N 3.878 124.225 120.300 0.078 0.000 2.330 137 Y HA 0.480 5.032 4.550 0.003 0.000 0.336 137 Y C 0.744 176.856 175.900 0.354 0.000 1.036 137 Y CA -0.982 57.255 58.100 0.228 0.000 1.125 137 Y CB 1.859 40.407 38.460 0.147 0.000 1.194 137 Y HN 0.507 nan 8.280 nan 0.000 0.469 138 T N 1.156 116.016 114.554 0.509 0.000 2.942 138 T HA 0.687 5.040 4.350 0.004 0.000 0.289 138 T C -0.748 174.022 174.700 0.116 0.000 1.044 138 T CA -1.028 61.240 62.100 0.280 0.000 1.023 138 T CB 2.188 71.127 68.868 0.119 0.000 1.123 138 T HN 0.710 nan 8.240 nan 0.000 0.512 139 M N 2.074 121.526 119.600 -0.247 0.000 2.267 139 M HA 0.582 5.065 4.480 0.004 0.000 0.289 139 M C -1.221 174.957 176.300 -0.204 0.000 1.043 139 M CA -0.139 54.934 55.300 -0.378 0.000 0.928 139 M CB 1.898 33.870 32.600 -1.047 0.000 1.613 139 M HN 1.034 nan 8.290 nan 0.000 0.450 140 T N 1.606 116.094 114.554 -0.111 0.000 2.731 140 T HA 0.637 4.989 4.350 0.004 0.000 0.300 140 T C -1.532 173.096 174.700 -0.120 0.000 1.283 140 T CA -0.290 61.735 62.100 -0.126 0.000 1.005 140 T CB 2.236 70.982 68.868 -0.203 0.000 1.420 140 T HN 0.676 nan 8.240 nan 0.000 0.503 141 T N 2.099 116.567 114.554 -0.143 0.000 2.848 141 T HA 0.684 5.036 4.350 0.004 0.000 0.285 141 T C -1.594 172.955 174.700 -0.251 0.000 0.995 141 T CA -0.227 61.808 62.100 -0.108 0.000 0.970 141 T CB 0.517 69.416 68.868 0.051 0.000 0.976 141 T HN 0.433 nan 8.240 nan 0.000 0.441 142 Y N 1.582 121.831 120.300 -0.084 0.000 2.528 142 Y HA 0.549 5.100 4.550 0.002 0.000 0.335 142 Y C 0.875 176.609 175.900 -0.276 0.000 1.093 142 Y CA -1.006 57.050 58.100 -0.074 0.000 1.134 142 Y CB 1.482 39.916 38.460 -0.043 0.000 1.253 142 Y HN 0.569 nan 8.280 nan 0.000 0.478 143 H N 0.282 119.436 119.070 0.141 0.000 2.747 143 H HA 0.206 4.763 4.556 0.003 0.000 0.371 143 H C 0.050 175.412 175.328 0.056 0.000 1.161 143 H CA -0.615 55.469 56.048 0.060 0.000 1.167 143 H CB 2.158 31.914 29.762 -0.009 0.000 1.732 143 H HN 0.807 nan 8.280 nan 0.000 0.544 144 E N 0.788 121.072 120.200 0.141 0.000 2.130 144 E HA -0.159 4.193 4.350 0.004 0.000 0.196 144 E C 0.552 177.191 176.600 0.065 0.000 0.998 144 E CA 1.110 57.552 56.400 0.069 0.000 0.806 144 E CB 0.325 30.052 29.700 0.044 0.000 0.738 144 E HN 0.221 nan 8.360 nan 0.000 0.459 145 R N -0.473 120.071 120.500 0.073 0.000 2.690 145 R HA 0.275 4.617 4.340 0.004 0.000 0.419 145 R C 0.752 177.074 176.300 0.036 0.000 1.090 145 R CA -0.140 55.986 56.100 0.042 0.000 1.064 145 R CB 0.111 30.420 30.300 0.016 0.000 1.391 145 R HN 0.219 nan 8.270 nan 0.000 0.586 146 I N -0.796 119.825 120.570 0.086 0.000 4.713 146 I HA -0.466 3.706 4.170 0.004 0.000 0.044 146 I C 1.356 177.423 176.117 -0.084 0.000 0.627 146 I CA 2.483 63.820 61.300 0.062 0.000 0.714 146 I CB -1.437 36.588 38.000 0.042 0.000 0.668 146 I HN 0.250 nan 8.210 nan 0.000 0.156 147 T N 0.332 114.815 114.554 -0.118 0.000 3.086 147 T HA 0.362 4.714 4.350 0.004 0.000 0.250 147 T C 0.368 174.940 174.700 -0.214 0.000 1.074 147 T CA 0.317 62.295 62.100 -0.203 0.000 0.988 147 T CB -0.060 68.733 68.868 -0.125 0.000 0.988 147 T HN 0.753 nan 8.240 nan 0.000 0.530 148 R N -0.857 119.550 120.500 -0.155 0.000 2.752 148 R HA 0.674 5.016 4.340 0.004 0.000 0.271 148 R C -0.072 176.212 176.300 -0.026 0.000 1.026 148 R CA -0.595 55.438 56.100 -0.112 0.000 0.901 148 R CB 0.495 30.757 30.300 -0.063 0.000 1.243 148 R HN 0.362 nan 8.270 nan 0.000 0.463 149 G N 0.883 109.689 108.800 0.009 0.000 2.685 149 G HA2 -0.163 3.800 3.960 0.004 0.000 0.387 149 G HA3 -0.163 3.800 3.960 0.004 0.000 0.387 149 G C -1.254 173.729 174.900 0.138 0.000 1.324 149 G CA -0.267 44.869 45.100 0.061 0.000 0.878 149 G HN 0.733 nan 8.290 nan 0.000 0.527 150 K N 0.400 120.859 120.400 0.098 0.000 2.412 150 K HA 0.266 4.588 4.320 0.004 0.000 0.281 150 K C 0.881 177.518 176.600 0.062 0.000 1.027 150 K CA -0.249 56.086 56.287 0.080 0.000 0.989 150 K CB 0.386 32.903 32.500 0.028 0.000 0.935 150 K HN 0.693 nan 8.250 nan 0.000 0.475 151 R N 2.083 122.582 120.500 -0.002 0.000 2.438 151 R HA 0.095 4.438 4.340 0.004 0.000 0.287 151 R C -1.038 175.158 176.300 -0.174 0.000 1.077 151 R CA -0.018 55.885 56.100 -0.328 0.000 1.034 151 R CB 0.716 30.872 30.300 -0.238 0.000 0.993 151 R HN 0.480 nan 8.270 nan 0.000 0.459 152 S N 3.480 119.079 115.700 -0.168 0.000 2.707 152 S HA 0.203 4.676 4.470 0.004 0.000 0.312 152 S C -1.566 173.037 174.600 0.005 0.000 1.116 152 S CA -0.908 57.269 58.200 -0.038 0.000 1.078 152 S CB 1.360 64.573 63.200 0.021 0.000 0.997 152 S HN 0.579 nan 8.310 nan 0.000 0.477 153 D N 2.640 123.026 120.400 -0.023 0.000 2.256 153 D HA 0.526 5.168 4.640 0.004 0.000 0.250 153 D C 0.057 176.376 176.300 0.032 0.000 1.093 153 D CA -0.129 53.867 54.000 -0.008 0.000 0.882 153 D CB 1.539 42.312 40.800 -0.045 0.000 1.185 153 D HN 0.378 nan 8.370 nan 0.000 0.437 154 V N -0.824 119.133 119.914 0.073 0.000 3.114 154 V HA 0.671 4.793 4.120 0.004 0.000 0.308 154 V C -0.697 175.467 176.094 0.117 0.000 1.168 154 V CA -0.912 61.462 62.300 0.124 0.000 1.015 154 V CB 1.916 33.875 31.823 0.227 0.000 1.050 154 V HN 0.188 nan 8.190 nan 0.000 0.433 155 V N 2.166 122.176 119.914 0.159 0.000 2.483 155 V HA 0.560 4.682 4.120 0.004 0.000 0.295 155 V C -0.027 176.239 176.094 0.287 0.000 1.035 155 V CA -0.267 62.161 62.300 0.213 0.000 0.896 155 V CB 1.472 33.426 31.823 0.218 0.000 0.986 155 V HN 1.051 nan 8.190 nan 0.000 0.447 156 E N 2.858 123.300 120.200 0.403 0.000 2.195 156 E HA 0.606 4.958 4.350 0.004 0.000 0.271 156 E C -1.453 175.469 176.600 0.536 0.000 0.923 156 E CA -0.755 55.959 56.400 0.523 0.000 0.790 156 E CB 2.665 32.856 29.700 0.819 0.000 1.155 156 E HN 0.395 nan 8.360 nan 0.000 0.402 157 V N 2.635 122.743 119.914 0.324 0.000 2.398 157 V HA 0.321 4.443 4.120 0.004 0.000 0.286 157 V C -1.043 175.135 176.094 0.140 0.000 1.026 157 V CA -0.703 61.790 62.300 0.322 0.000 0.868 157 V CB 0.317 32.237 31.823 0.163 0.000 0.982 157 V HN 0.593 nan 8.190 nan 0.000 0.443 158 W N 1.805 123.156 121.300 0.086 0.000 2.689 158 W HA 0.487 5.147 4.660 0.000 0.000 0.340 158 W C -0.069 176.459 176.519 0.015 0.000 1.060 158 W CA -0.951 56.427 57.345 0.055 0.000 1.218 158 W CB 1.115 30.643 29.460 0.113 0.000 1.410 158 W HN 0.553 nan 8.180 nan 0.000 0.528 159 D N 1.021 121.539 120.400 0.197 0.000 2.390 159 D HA 0.334 4.976 4.640 0.004 0.000 0.249 159 D C 1.057 177.466 176.300 0.183 0.000 1.144 159 D CA 0.432 54.514 54.000 0.135 0.000 0.880 159 D CB 1.558 42.409 40.800 0.084 0.000 1.182 159 D HN 0.424 nan 8.370 nan 0.000 0.451 160 A N 3.602 126.505 122.820 0.138 0.000 1.969 160 A HA -0.128 4.194 4.320 0.004 0.000 0.218 160 A C 1.623 179.322 177.584 0.192 0.000 1.169 160 A CA 1.163 53.307 52.037 0.178 0.000 0.635 160 A CB -0.129 18.997 19.000 0.210 0.000 0.810 160 A HN 0.645 nan 8.150 nan 0.000 0.445 161 D N -0.650 119.833 120.400 0.138 0.000 2.216 161 D HA 0.005 4.647 4.640 0.004 0.000 0.208 161 D C 1.658 178.021 176.300 0.104 0.000 0.960 161 D CA 0.806 54.868 54.000 0.104 0.000 0.861 161 D CB -0.043 40.798 40.800 0.069 0.000 0.985 161 D HN 0.210 nan 8.370 nan 0.000 0.493 162 K N 0.342 120.811 120.400 0.114 0.000 2.379 162 K HA 0.183 4.505 4.320 0.004 0.000 0.194 162 K C 0.576 177.277 176.600 0.169 0.000 1.031 162 K CA -0.140 56.216 56.287 0.115 0.000 1.037 162 K CB 0.814 33.364 32.500 0.084 0.000 0.824 162 K HN 0.145 nan 8.250 nan 0.000 0.516 163 L N 2.547 123.905 121.223 0.225 0.000 3.660 163 L HA -0.213 4.129 4.340 0.004 0.000 0.440 163 L C -0.260 176.921 176.870 0.519 0.000 1.262 163 L CA 0.669 55.716 54.840 0.345 0.000 0.837 163 L CB -2.201 39.996 42.059 0.230 0.000 1.689 163 L HN 0.234 nan 8.230 nan 0.000 0.890 164 T N -3.145 111.651 114.554 0.403 0.000 2.912 164 T HA 0.586 4.938 4.350 0.004 0.000 0.288 164 T C -0.445 174.106 174.700 -0.248 0.000 1.030 164 T CA -0.791 61.406 62.100 0.160 0.000 1.020 164 T CB 2.305 71.201 68.868 0.047 0.000 1.056 164 T HN 0.141 nan 8.240 nan 0.000 0.480 165 F N 1.645 120.985 119.950 -1.016 0.000 2.495 165 F HA 0.333 4.863 4.527 0.004 0.000 0.365 165 F C 1.021 176.483 175.800 -0.562 0.000 1.090 165 F CA -0.283 56.914 58.000 -1.339 0.000 1.235 165 F CB 0.645 38.944 39.000 -1.168 0.000 1.119 165 F HN 0.828 nan 8.300 nan 0.000 0.562 166 E N 3.120 122.534 120.200 -1.310 0.000 2.288 166 E HA 0.133 4.485 4.350 0.004 0.000 0.200 166 E C -0.366 175.572 176.600 -1.103 0.000 0.880 166 E CA -0.086 55.765 56.400 -0.915 0.000 0.971 166 E CB 0.561 30.003 29.700 -0.430 0.000 0.954 166 E HN 0.455 nan 8.360 nan 0.000 0.489 167 K N 1.067 120.774 120.400 -1.154 0.000 2.523 167 K HA 0.201 4.523 4.320 0.004 0.000 0.257 167 K C -1.810 174.700 176.600 -0.150 0.000 0.932 167 K CA -0.388 55.594 56.287 -0.509 0.000 0.812 167 K CB 2.392 34.763 32.500 -0.214 0.000 1.326 167 K HN -0.104 nan 8.250 nan 0.000 0.433 168 E N 4.848 125.158 120.200 0.184 0.000 2.166 168 E HA 0.354 4.706 4.350 0.004 0.000 0.275 168 E C -1.127 175.565 176.600 0.154 0.000 0.941 168 E CA -0.651 55.927 56.400 0.297 0.000 0.784 168 E CB 0.999 30.895 29.700 0.326 0.000 1.115 168 E HN 0.461 nan 8.360 nan 0.000 0.399 169 I N 3.491 124.151 120.570 0.150 0.000 2.355 169 I HA 0.182 4.354 4.170 0.004 0.000 0.288 169 I C -0.251 175.931 176.117 0.108 0.000 0.999 169 I CA -0.707 60.659 61.300 0.111 0.000 1.163 169 I CB 1.907 39.967 38.000 0.101 0.000 1.316 169 I HN 0.426 nan 8.210 nan 0.000 0.454 170 S N 7.114 122.861 115.700 0.078 0.000 2.531 170 S HA 0.462 4.935 4.470 0.004 0.000 0.279 170 S C -0.084 174.513 174.600 -0.006 0.000 1.305 170 S CA -0.400 57.822 58.200 0.037 0.000 1.058 170 S CB 0.459 63.669 63.200 0.016 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 L N 4.047 125.227 121.223 -0.071 0.000 2.322 171 L HA 0.563 4.905 4.340 0.004 0.000 0.269 171 L C -2.091 174.598 176.870 -0.302 0.000 1.012 171 L CA -2.625 52.063 54.840 -0.254 0.000 0.815 171 L CB 1.048 43.023 42.059 -0.140 0.000 1.295 171 L HN 0.369 nan 8.230 nan 0.000 0.438 172 P HA 0.121 nan 4.420 nan 0.000 0.272 172 P C -2.528 174.673 177.300 -0.164 0.000 1.223 172 P CA -1.441 61.490 63.100 -0.283 0.000 0.784 172 P CB -0.109 31.401 31.700 -0.317 0.000 0.923 173 P HA 0.100 nan 4.420 nan 0.000 0.226 173 P C 0.014 177.300 177.300 -0.024 0.000 1.783 173 P CA 0.199 63.265 63.100 -0.056 0.000 0.980 173 P CB -0.599 31.077 31.700 -0.040 0.000 1.967 174 K N -0.079 120.305 120.400 -0.026 0.000 2.625 174 K HA 0.169 4.492 4.320 0.004 0.000 0.190 174 K C 0.275 176.889 176.600 0.023 0.000 1.174 174 K CA -0.745 55.551 56.287 0.015 0.000 1.103 174 K CB 0.040 32.554 32.500 0.024 0.000 0.900 174 K HN -0.045 nan 8.250 nan 0.000 0.540 175 R N 0.648 121.145 120.500 -0.006 0.000 2.698 175 R HA 0.147 4.489 4.340 0.004 0.000 0.266 175 R C 0.045 176.344 176.300 -0.002 0.000 1.026 175 R CA -0.483 55.604 56.100 -0.022 0.000 1.102 175 R CB 0.338 30.597 30.300 -0.067 0.000 0.978 175 R HN 0.033 nan 8.270 nan 0.000 0.436 176 V N 3.364 123.260 119.914 -0.031 0.000 2.493 176 V HA 0.004 4.126 4.120 0.004 0.000 0.292 176 V C -0.369 175.735 176.094 0.018 0.000 1.016 176 V CA 0.478 62.804 62.300 0.044 0.000 1.097 176 V CB 0.222 32.062 31.823 0.028 0.000 0.947 176 V HN 0.844 nan 8.190 nan 0.000 0.479 177 Q N 5.586 125.471 119.800 0.141 0.000 2.368 177 Q HA 0.710 5.052 4.340 0.004 0.000 0.256 177 Q C 0.150 176.293 176.000 0.238 0.000 0.980 177 Q CA 0.148 56.061 55.803 0.183 0.000 0.887 177 Q CB 1.744 30.639 28.738 0.262 0.000 1.221 177 Q HN 1.061 nan 8.270 nan 0.000 0.458 178 G N 1.024 109.992 108.800 0.280 0.000 2.349 178 G HA2 0.350 4.312 3.960 0.004 0.000 0.294 178 G HA3 0.350 4.312 3.960 0.004 0.000 0.294 178 G C -1.535 173.543 174.900 0.298 0.000 1.380 178 G CA -1.059 44.224 45.100 0.304 0.000 0.811 178 G HN 0.514 nan 8.290 nan 0.000 0.519 179 L N -1.221 120.140 121.223 0.229 0.000 2.472 179 L HA 0.524 4.866 4.340 0.004 0.000 0.260 179 L C 0.299 177.195 176.870 0.044 0.000 1.209 179 L CA -0.553 54.303 54.840 0.027 0.000 0.817 179 L CB 0.333 42.309 42.059 -0.139 0.000 1.106 179 L HN 0.401 nan 8.230 nan 0.000 0.479 180 N N 1.615 120.187 118.700 -0.212 0.000 3.178 180 N HA 0.094 4.836 4.740 0.004 0.000 0.300 180 N C -0.977 174.503 175.510 -0.050 0.000 1.242 180 N CA 0.083 53.001 53.050 -0.219 0.000 1.192 180 N CB -0.462 37.813 38.487 -0.354 0.000 1.463 180 N HN 0.562 nan 8.380 nan 0.000 0.539 181 Y N 0.536 120.943 120.300 0.177 0.000 2.497 181 Y HA -0.041 4.512 4.550 0.004 0.000 0.334 181 Y C 1.775 177.784 175.900 0.182 0.000 1.199 181 Y CA -0.253 57.971 58.100 0.206 0.000 1.425 181 Y CB 0.757 39.374 38.460 0.262 0.000 1.291 181 Y HN 0.200 nan 8.280 nan 0.000 0.562 182 D N 2.313 122.898 120.400 0.309 0.000 2.133 182 D HA -0.158 4.484 4.640 0.004 0.000 0.195 182 D C 2.105 178.522 176.300 0.195 0.000 0.997 182 D CA 1.707 55.836 54.000 0.216 0.000 0.840 182 D CB -0.452 40.448 40.800 0.167 0.000 0.947 182 D HN 0.889 nan 8.370 nan 0.000 0.452 183 G N -0.093 108.819 108.800 0.187 0.000 2.776 183 G HA2 -0.059 3.903 3.960 0.004 0.000 0.209 183 G HA3 -0.059 3.903 3.960 0.004 0.000 0.209 183 G C 1.427 176.320 174.900 -0.012 0.000 1.145 183 G CA -0.045 45.100 45.100 0.075 0.000 0.791 183 G HN 0.264 nan 8.290 nan 0.000 0.530 184 L N -1.291 119.975 121.223 0.073 0.000 2.509 184 L HA 0.376 4.719 4.340 0.004 0.000 0.222 184 L C 0.109 177.035 176.870 0.094 0.000 1.123 184 L CA 0.118 54.945 54.840 -0.021 0.000 0.856 184 L CB 0.280 42.375 42.059 0.060 0.000 0.985 184 L HN 0.170 nan 8.230 nan 0.000 0.456 185 F N 1.102 121.039 119.950 -0.022 0.000 3.164 185 F HA 0.466 4.995 4.527 0.004 0.000 0.375 185 F C -0.426 175.378 175.800 0.007 0.000 1.257 185 F CA -0.780 57.213 58.000 -0.012 0.000 1.171 185 F CB 0.399 39.437 39.000 0.062 0.000 1.588 185 F HN -0.236 nan 8.300 nan 0.000 0.604 186 R N 2.820 123.186 120.500 -0.223 0.000 3.045 186 R HA 0.613 4.955 4.340 0.004 0.000 0.245 186 R C -1.130 175.011 176.300 -0.266 0.000 1.333 186 R CA -0.809 55.159 56.100 -0.220 0.000 1.036 186 R CB 2.062 32.279 30.300 -0.138 0.000 1.340 186 R HN 0.708 nan 8.270 nan 0.000 0.488 187 Q N -0.841 118.864 119.800 -0.158 0.000 2.462 187 Q HA 0.416 4.758 4.340 0.004 0.000 0.285 187 Q C -0.904 175.082 176.000 -0.024 0.000 1.035 187 Q CA -0.904 54.842 55.803 -0.096 0.000 0.799 187 Q CB 1.646 30.357 28.738 -0.044 0.000 1.452 187 Q HN 0.615 nan 8.270 nan 0.000 0.404 188 T N -0.957 113.625 114.554 0.047 0.000 2.856 188 T HA 0.065 4.417 4.350 0.004 0.000 0.306 188 T C 1.029 175.776 174.700 0.077 0.000 1.062 188 T CA 0.423 62.586 62.100 0.106 0.000 1.083 188 T CB 0.668 69.660 68.868 0.206 0.000 0.984 188 T HN 0.623 nan 8.240 nan 0.000 0.542 189 T N 1.574 116.177 114.554 0.081 0.000 2.699 189 T HA -0.153 4.199 4.350 0.004 0.000 0.268 189 T C 1.578 176.312 174.700 0.057 0.000 1.036 189 T CA 1.901 64.039 62.100 0.064 0.000 1.147 189 T CB -0.615 68.296 68.868 0.071 0.000 0.862 189 T HN 0.950 nan 8.240 nan 0.000 0.446 190 D N 0.334 120.775 120.400 0.070 0.000 2.363 190 D HA 0.150 4.792 4.640 0.004 0.000 0.226 190 D C 1.517 177.832 176.300 0.025 0.000 1.020 190 D CA 0.845 54.876 54.000 0.051 0.000 0.892 190 D CB -0.831 40.007 40.800 0.064 0.000 0.900 190 D HN 0.473 nan 8.370 nan 0.000 0.531 191 G N 0.572 109.389 108.800 0.029 0.000 2.184 191 G HA2 -0.405 3.557 3.960 0.004 0.000 0.264 191 G HA3 -0.405 3.557 3.960 0.004 0.000 0.264 191 G C 1.091 175.957 174.900 -0.055 0.000 0.975 191 G CA 0.583 45.691 45.100 0.013 0.000 0.642 191 G HN 0.477 nan 8.290 nan 0.000 0.536 192 K N -1.179 119.139 120.400 -0.135 0.000 2.305 192 K HA 0.323 4.645 4.320 0.004 0.000 0.199 192 K C 0.070 176.159 176.600 -0.853 0.000 1.047 192 K CA 0.505 56.517 56.287 -0.459 0.000 0.976 192 K CB 0.197 32.387 32.500 -0.518 0.000 0.765 192 K HN 0.391 nan 8.250 nan 0.000 0.474 193 F N 0.288 120.210 119.950 -0.046 0.000 2.556 193 F HA 0.399 4.928 4.527 0.004 0.000 0.314 193 F C -0.104 175.615 175.800 -0.134 0.000 1.106 193 F CA -1.109 56.839 58.000 -0.086 0.000 0.911 193 F CB 1.328 40.293 39.000 -0.058 0.000 1.190 193 F HN -0.284 nan 8.300 nan 0.000 0.448 194 I N 3.406 123.956 120.570 -0.033 0.000 2.396 194 I HA 0.433 4.605 4.170 0.004 0.000 0.292 194 I C -0.815 175.240 176.117 -0.103 0.000 0.999 194 I CA -0.727 60.485 61.300 -0.147 0.000 1.310 194 I CB 1.309 39.161 38.000 -0.247 0.000 1.404 194 I HN 0.219 nan 8.210 nan 0.000 0.496 195 V N 7.316 127.117 119.914 -0.188 0.000 2.443 195 V HA 0.455 4.578 4.120 0.004 0.000 0.293 195 V C -0.431 175.544 176.094 -0.199 0.000 1.021 195 V CA -0.600 61.530 62.300 -0.284 0.000 0.848 195 V CB 1.407 32.878 31.823 -0.587 0.000 0.998 195 V HN 0.534 nan 8.190 nan 0.000 0.424 196 L N 2.327 123.492 121.223 -0.096 0.000 2.371 196 L HA 0.907 5.249 4.340 0.004 0.000 0.262 196 L C -0.631 176.196 176.870 -0.072 0.000 1.006 196 L CA -0.934 53.919 54.840 0.023 0.000 0.818 196 L CB 1.903 44.079 42.059 0.196 0.000 1.354 196 L HN 0.461 nan 8.230 nan 0.000 0.415 197 Q N 1.857 121.573 119.800 -0.139 0.000 2.267 197 Q HA 0.471 4.814 4.340 0.004 0.000 0.255 197 Q C -1.183 174.746 176.000 -0.119 0.000 0.923 197 Q CA 0.185 55.844 55.803 -0.241 0.000 0.925 197 Q CB 0.903 29.299 28.738 -0.570 0.000 1.195 197 Q HN 0.745 nan 8.270 nan 0.000 0.417 198 N N 1.793 120.479 118.700 -0.024 0.000 2.466 198 N HA 0.794 5.536 4.740 0.004 0.000 0.294 198 N C -1.524 174.081 175.510 0.157 0.000 1.129 198 N CA -0.369 52.718 53.050 0.062 0.000 0.931 198 N CB 1.926 40.466 38.487 0.088 0.000 1.193 198 N HN 0.621 nan 8.380 nan 0.000 0.500 199 A N -0.142 122.784 122.820 0.178 0.000 2.456 199 A HA 0.453 4.775 4.320 0.004 0.000 0.288 199 A C 0.158 177.823 177.584 0.134 0.000 1.042 199 A CA -0.559 51.609 52.037 0.218 0.000 0.738 199 A CB 0.627 19.823 19.000 0.327 0.000 1.266 199 A HN 0.624 nan 8.150 nan 0.000 0.407 200 S N 1.512 117.275 115.700 0.104 0.000 2.559 200 S HA 0.232 4.704 4.470 0.004 0.000 0.226 200 S C -0.802 173.832 174.600 0.057 0.000 1.030 200 S CA 0.495 58.738 58.200 0.072 0.000 0.956 200 S CB -0.263 62.972 63.200 0.058 0.000 0.900 200 S HN 0.595 nan 8.310 nan 0.000 0.510 201 P HA 0.530 nan 4.420 nan 0.000 0.274 201 P C 0.131 177.474 177.300 0.073 0.000 1.352 201 P CA -0.069 63.069 63.100 0.064 0.000 0.947 201 P CB 0.250 31.971 31.700 0.035 0.000 1.437 202 A N 1.362 124.222 122.820 0.067 0.000 2.511 202 A HA 0.403 4.726 4.320 0.004 0.000 0.242 202 A C 0.722 178.374 177.584 0.115 0.000 1.069 202 A CA 0.258 52.340 52.037 0.074 0.000 0.763 202 A CB -0.169 18.865 19.000 0.057 0.000 1.001 202 A HN 0.350 nan 8.150 nan 0.000 0.498 203 T N 0.156 114.795 114.554 0.141 0.000 2.907 203 T HA 0.708 5.061 4.350 0.004 0.000 0.284 203 T C -0.016 174.770 174.700 0.144 0.000 1.004 203 T CA 0.130 62.352 62.100 0.203 0.000 1.063 203 T CB 1.033 70.106 68.868 0.341 0.000 0.992 203 T HN 1.746 nan 8.240 nan 0.000 0.483 204 S N 1.797 117.574 115.700 0.129 0.000 2.615 204 S HA 0.675 5.147 4.470 0.004 0.000 0.269 204 S C -1.205 173.439 174.600 0.074 0.000 1.161 204 S CA -1.156 57.103 58.200 0.099 0.000 0.817 204 S CB 0.842 64.102 63.200 0.099 0.000 1.131 204 S HN 0.800 nan 8.310 nan 0.000 0.467 205 I N 1.304 121.913 120.570 0.066 0.000 2.377 205 I HA 0.584 4.757 4.170 0.004 0.000 0.293 205 I C 0.679 176.811 176.117 0.026 0.000 0.987 205 I CA -0.613 60.700 61.300 0.022 0.000 1.185 205 I CB 1.732 39.753 38.000 0.034 0.000 1.341 205 I HN 0.926 nan 8.210 nan 0.000 0.455 206 G N 7.022 115.837 108.800 0.026 0.000 2.371 206 G HA2 0.637 4.600 3.960 0.004 0.000 0.326 206 G HA3 0.637 4.600 3.960 0.004 0.000 0.326 206 G C -0.655 174.139 174.900 -0.177 0.000 1.127 206 G CA -0.356 44.749 45.100 0.009 0.000 0.885 206 G HN 0.328 nan 8.290 nan 0.000 0.477 207 I N 2.088 122.398 120.570 -0.433 0.000 2.406 207 I HA 0.318 4.491 4.170 0.004 0.000 0.290 207 I C -0.327 175.616 176.117 -0.290 0.000 0.999 207 I CA -1.056 60.075 61.300 -0.282 0.000 1.124 207 I CB 1.410 39.266 38.000 -0.240 0.000 1.289 207 I HN 0.043 nan 8.210 nan 0.000 0.441 208 V N 5.149 125.032 119.914 -0.052 0.000 2.384 208 V HA 0.245 4.367 4.120 0.004 0.000 0.287 208 V C 0.010 176.175 176.094 0.117 0.000 1.020 208 V CA -0.696 61.621 62.300 0.028 0.000 0.850 208 V CB 1.990 33.843 31.823 0.050 0.000 0.987 208 V HN 0.640 nan 8.190 nan 0.000 0.436 209 D N 4.210 124.691 120.400 0.134 0.000 2.344 209 D HA 0.131 4.773 4.640 0.004 0.000 0.253 209 D C 0.958 177.190 176.300 -0.113 0.000 1.255 209 D CA 0.090 54.117 54.000 0.046 0.000 0.894 209 D CB 1.885 42.771 40.800 0.144 0.000 1.067 209 D HN 0.264 nan 8.370 nan 0.000 0.492 210 V N 4.740 124.502 119.914 -0.253 0.000 2.295 210 V HA -0.244 3.879 4.120 0.004 0.000 0.246 210 V C 2.500 178.511 176.094 -0.138 0.000 1.049 210 V CA 2.109 64.282 62.300 -0.211 0.000 1.024 210 V CB -0.739 30.943 31.823 -0.235 0.000 0.648 210 V HN 0.703 nan 8.190 nan 0.000 0.447 211 A N -0.260 122.463 122.820 -0.162 0.000 1.902 211 A HA -0.242 4.080 4.320 0.004 0.000 0.217 211 A C 2.270 179.817 177.584 -0.060 0.000 1.181 211 A CA 2.023 53.999 52.037 -0.100 0.000 0.623 211 A CB -0.416 18.517 19.000 -0.111 0.000 0.818 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 K N -1.627 118.742 120.400 -0.050 0.000 2.366 212 K HA 0.164 4.486 4.320 0.004 0.000 0.198 212 K C 0.981 177.578 176.600 -0.005 0.000 1.044 212 K CA 0.461 56.740 56.287 -0.013 0.000 0.973 212 K CB -0.142 32.366 32.500 0.014 0.000 0.767 212 K HN 0.676 nan 8.250 nan 0.000 0.475 213 G N 2.805 111.594 108.800 -0.017 0.000 2.295 213 G HA2 -0.204 3.758 3.960 0.004 0.000 0.287 213 G HA3 -0.204 3.758 3.960 0.004 0.000 0.287 213 G C -0.914 174.008 174.900 0.036 0.000 1.055 213 G CA 0.350 45.450 45.100 -0.001 0.000 0.922 213 G HN 0.254 nan 8.290 nan 0.000 0.503 214 D N -1.479 118.952 120.400 0.053 0.000 2.819 214 D HA 0.374 5.016 4.640 0.004 0.000 0.232 214 D C -0.467 175.916 176.300 0.139 0.000 1.160 214 D CA -0.647 53.410 54.000 0.095 0.000 0.858 214 D CB 1.060 41.907 40.800 0.079 0.000 1.610 214 D HN 0.118 nan 8.370 nan 0.000 0.481 215 Y N 1.756 122.079 120.300 0.040 0.000 2.480 215 Y HA 0.208 4.760 4.550 0.004 0.000 0.341 215 Y C 1.211 177.138 175.900 0.044 0.000 1.031 215 Y CA 0.266 58.392 58.100 0.043 0.000 1.295 215 Y CB 0.548 39.029 38.460 0.035 0.000 1.162 215 Y HN 0.194 nan 8.280 nan 0.000 0.523 216 V N 1.208 121.011 119.914 -0.185 0.000 3.645 216 V HA 0.398 4.520 4.120 0.004 0.000 0.275 216 V C -0.381 175.621 176.094 -0.154 0.000 1.356 216 V CA 0.463 62.711 62.300 -0.086 0.000 1.051 216 V CB 0.438 32.255 31.823 -0.010 0.000 0.828 216 V HN 0.630 nan 8.190 nan 0.000 0.441 217 E N -0.139 119.853 120.200 -0.347 0.000 2.378 217 E HA 0.400 4.752 4.350 0.004 0.000 0.283 217 E C -2.173 174.262 176.600 -0.275 0.000 0.979 217 E CA -0.303 55.959 56.400 -0.229 0.000 0.795 217 E CB 1.868 31.458 29.700 -0.183 0.000 1.221 217 E HN 0.209 nan 8.360 nan 0.000 0.428 218 D N 3.656 124.018 120.400 -0.064 0.000 2.505 218 D HA 0.288 4.930 4.640 0.004 0.000 0.250 218 D C -0.892 175.429 176.300 0.035 0.000 1.164 218 D CA -0.422 53.604 54.000 0.044 0.000 0.870 218 D CB 1.693 42.595 40.800 0.170 0.000 1.160 218 D HN 0.271 nan 8.370 nan 0.000 0.549 219 V N 4.406 124.343 119.914 0.039 0.000 2.276 219 V HA 0.053 4.175 4.120 0.004 0.000 0.249 219 V C 1.845 177.972 176.094 0.056 0.000 1.160 219 V CA -0.041 62.287 62.300 0.046 0.000 1.042 219 V CB 0.122 31.997 31.823 0.085 0.000 1.224 219 V HN 0.627 nan 8.190 nan 0.000 0.496 220 T N 0.352 114.933 114.554 0.046 0.000 3.085 220 T HA -0.034 4.318 4.350 0.004 0.000 0.263 220 T C 1.897 176.620 174.700 0.037 0.000 1.127 220 T CA 0.850 62.979 62.100 0.048 0.000 1.103 220 T CB 0.076 68.970 68.868 0.042 0.000 0.921 220 T HN 0.605 nan 8.240 nan 0.000 0.510 221 A N 1.591 124.426 122.820 0.026 0.000 2.076 221 A HA 0.333 4.655 4.320 0.004 0.000 0.220 221 A C 2.473 180.072 177.584 0.026 0.000 1.160 221 A CA 1.347 53.393 52.037 0.015 0.000 0.653 221 A CB -0.999 17.998 19.000 -0.004 0.000 0.801 221 A HN 0.743 nan 8.150 nan 0.000 0.455 222 A N -0.703 122.146 122.820 0.048 0.000 2.278 222 A HA 0.599 4.922 4.320 0.004 0.000 0.212 222 A C 1.167 178.799 177.584 0.081 0.000 1.213 222 A CA 0.502 52.580 52.037 0.068 0.000 0.840 222 A CB -0.944 18.113 19.000 0.096 0.000 0.866 222 A HN 1.024 nan 8.150 nan 0.000 0.489 223 A N -0.674 122.187 122.820 0.067 0.000 2.567 223 A HA 0.409 4.731 4.320 0.004 0.000 0.240 223 A C 1.669 179.292 177.584 0.065 0.000 1.053 223 A CA 0.732 52.811 52.037 0.071 0.000 0.755 223 A CB -0.660 18.370 19.000 0.050 0.000 0.978 223 A HN 1.987 nan 8.150 nan 0.000 0.507 224 G N 0.706 109.554 108.800 0.080 0.000 2.162 224 G HA2 -0.261 3.701 3.960 0.004 0.000 0.260 224 G HA3 -0.261 3.701 3.960 0.004 0.000 0.260 224 G C 0.357 175.307 174.900 0.083 0.000 0.976 224 G CA 0.413 45.549 45.100 0.059 0.000 0.655 224 G HN 1.193 nan 8.290 nan 0.000 0.533 225 c N -0.797 117.884 118.600 0.136 0.000 2.531 225 c HA 0.923 5.495 4.570 0.004 0.000 0.369 225 c C 0.173 174.467 174.090 0.340 0.000 1.258 225 c CA -0.876 55.557 56.329 0.172 0.000 1.876 225 c CB 1.614 44.196 42.510 0.120 0.000 2.256 225 c HN 0.510 nan 8.230 nan 0.000 0.510 226 W N 1.103 122.414 121.300 0.019 0.000 3.439 226 W HA 0.477 5.139 4.660 0.003 0.000 0.323 226 W C -0.539 175.996 176.519 0.027 0.000 1.174 226 W CA 0.212 57.568 57.345 0.018 0.000 1.224 226 W CB 1.716 31.172 29.460 -0.005 0.000 1.348 226 W HN 1.216 nan 8.180 nan 0.000 0.498 227 S N 1.787 117.193 115.700 -0.489 0.000 3.661 227 S HA -0.169 4.303 4.470 0.004 0.000 0.772 227 S C -1.854 172.672 174.600 -0.123 0.000 1.194 227 S CA -0.275 57.710 58.200 -0.359 0.000 1.148 227 S CB -1.125 61.967 63.200 -0.179 0.000 0.564 227 S HN 0.895 nan 8.310 nan 0.000 0.482 228 V N 2.179 122.035 119.914 -0.097 0.000 2.444 228 V HA 0.677 4.799 4.120 0.004 0.000 0.294 228 V C -0.129 175.976 176.094 0.020 0.000 1.022 228 V CA -0.493 61.770 62.300 -0.062 0.000 0.850 228 V CB 1.291 32.971 31.823 -0.238 0.000 0.992 228 V HN 0.785 nan 8.190 nan 0.000 0.426 229 I N 7.457 128.085 120.570 0.096 0.000 2.405 229 I HA 0.414 4.586 4.170 0.004 0.000 0.280 229 I C -2.475 173.677 176.117 0.059 0.000 1.027 229 I CA -1.775 59.581 61.300 0.093 0.000 1.161 229 I CB 1.790 39.882 38.000 0.154 0.000 1.300 229 I HN 0.428 nan 8.210 nan 0.000 0.463 230 P HA 0.123 nan 4.420 nan 0.000 0.271 230 P C -1.012 176.256 177.300 -0.053 0.000 1.218 230 P CA -0.394 62.731 63.100 0.043 0.000 0.780 230 P CB 0.448 32.171 31.700 0.038 0.000 0.901 231 Q N 3.869 123.603 119.800 -0.110 0.000 2.390 231 Q HA 0.175 4.517 4.340 0.004 0.000 0.249 231 Q C -1.707 174.355 176.000 0.104 0.000 0.996 231 Q CA -1.591 54.100 55.803 -0.187 0.000 0.899 231 Q CB 0.739 29.273 28.738 -0.340 0.000 1.216 231 Q HN 0.346 nan 8.270 nan 0.000 0.465 232 P HA -0.127 nan 4.420 nan 0.000 0.234 232 P C 0.391 177.781 177.300 0.150 0.000 1.167 232 P CA 0.939 64.134 63.100 0.158 0.000 0.763 232 P CB 0.247 32.038 31.700 0.152 0.000 0.835 233 N N -1.198 117.629 118.700 0.211 0.000 2.236 233 N HA 0.037 4.779 4.740 0.004 0.000 0.196 233 N C 0.293 175.876 175.510 0.121 0.000 1.114 233 N CA 0.098 53.239 53.050 0.152 0.000 0.859 233 N CB 0.228 38.809 38.487 0.156 0.000 0.982 233 N HN 0.060 nan 8.380 nan 0.000 0.493 234 R N 0.113 120.681 120.500 0.113 0.000 2.795 234 R HA 0.361 4.703 4.340 0.004 0.000 0.275 234 R C -1.927 174.415 176.300 0.070 0.000 0.981 234 R CA -1.614 54.532 56.100 0.077 0.000 0.917 234 R CB 2.275 32.612 30.300 0.061 0.000 1.202 234 R HN -0.095 nan 8.270 nan 0.000 0.469 235 P HA -0.037 nan 4.420 nan 0.000 0.220 235 P C 0.003 177.366 177.300 0.105 0.000 1.152 235 P CA 1.076 64.223 63.100 0.078 0.000 0.812 235 P CB 0.488 32.231 31.700 0.073 0.000 0.792 236 R N -0.799 119.756 120.500 0.092 0.000 2.635 236 R HA 0.369 4.711 4.340 0.004 0.000 0.393 236 R C -0.482 175.859 176.300 0.069 0.000 1.070 236 R CA -0.029 56.140 56.100 0.115 0.000 1.118 236 R CB 0.834 31.188 30.300 0.091 0.000 1.341 236 R HN -0.028 nan 8.270 nan 0.000 0.628 237 S N 0.927 116.661 115.700 0.057 0.000 2.536 237 S HA 0.767 5.239 4.470 0.004 0.000 0.298 237 S C -0.869 173.749 174.600 0.030 0.000 1.083 237 S CA -0.671 57.492 58.200 -0.061 0.000 0.995 237 S CB 1.436 64.579 63.200 -0.095 0.000 1.058 237 S HN 0.320 nan 8.310 nan 0.000 0.488 238 F N -0.719 119.161 119.950 -0.116 0.000 2.711 238 F HA 0.796 5.326 4.527 0.004 0.000 0.313 238 F C -1.302 174.421 175.800 -0.128 0.000 1.141 238 F CA -1.360 56.560 58.000 -0.133 0.000 0.941 238 F CB 1.043 39.990 39.000 -0.089 0.000 1.349 238 F HN 0.383 nan 8.300 nan 0.000 0.464 239 M N 1.276 120.933 119.600 0.096 0.000 2.662 239 M HA 0.683 5.165 4.480 0.004 0.000 0.310 239 M C -0.873 175.522 176.300 0.158 0.000 1.204 239 M CA -0.771 54.550 55.300 0.035 0.000 0.891 239 M CB 2.595 35.181 32.600 -0.023 0.000 1.732 239 M HN 0.850 nan 8.290 nan 0.000 0.467 240 T N 0.986 115.603 114.554 0.104 0.000 2.900 240 T HA 0.701 5.054 4.350 0.004 0.000 0.303 240 T C -1.504 173.234 174.700 0.064 0.000 1.142 240 T CA -0.617 61.545 62.100 0.103 0.000 1.007 240 T CB 1.149 70.092 68.868 0.126 0.000 1.156 240 T HN 0.547 nan 8.240 nan 0.000 0.490 241 I N 3.148 123.758 120.570 0.066 0.000 2.342 241 I HA 0.417 4.590 4.170 0.004 0.000 0.291 241 I C 0.223 176.393 176.117 0.089 0.000 1.010 241 I CA -0.575 60.756 61.300 0.051 0.000 1.308 241 I CB 0.833 38.844 38.000 0.018 0.000 1.400 241 I HN 0.579 nan 8.210 nan 0.000 0.488 242 c N 3.446 122.076 118.600 0.049 0.000 2.486 242 c HA 0.434 5.006 4.570 0.004 0.000 0.348 242 c C 1.803 175.876 174.090 -0.028 0.000 1.203 242 c CA -0.515 55.828 56.329 0.023 0.000 1.911 242 c CB 1.381 43.889 42.510 -0.004 0.000 2.340 242 c HN 0.989 nan 8.230 nan 0.000 0.511 243 G N 0.588 109.367 108.800 -0.036 0.000 2.625 243 G HA2 -0.139 3.823 3.960 0.004 0.000 0.214 243 G HA3 -0.139 3.823 3.960 0.004 0.000 0.214 243 G C 0.870 175.683 174.900 -0.145 0.000 1.132 243 G CA 1.088 46.141 45.100 -0.078 0.000 0.782 243 G HN 0.926 nan 8.290 nan 0.000 0.538 244 D N -0.669 119.639 120.400 -0.154 0.000 2.340 244 D HA 0.159 4.802 4.640 0.004 0.000 0.220 244 D C 1.688 177.791 176.300 -0.330 0.000 1.039 244 D CA 0.562 54.446 54.000 -0.193 0.000 0.866 244 D CB -0.476 40.246 40.800 -0.131 0.000 0.913 244 D HN 0.400 nan 8.370 nan 0.000 0.523 245 G N -0.661 107.847 108.800 -0.486 0.000 2.159 245 G HA2 -0.149 3.813 3.960 0.004 0.000 0.256 245 G HA3 -0.149 3.813 3.960 0.004 0.000 0.256 245 G C 0.563 175.127 174.900 -0.560 0.000 0.977 245 G CA 0.149 44.637 45.100 -1.021 0.000 0.652 245 G HN 0.824 nan 8.290 nan 0.000 0.531 246 G N -1.106 107.546 108.800 -0.247 0.000 2.705 246 G HA2 0.763 4.725 3.960 0.004 0.000 0.299 246 G HA3 0.763 4.725 3.960 0.004 0.000 0.299 246 G C -0.469 174.412 174.900 -0.032 0.000 1.315 246 G CA -1.092 43.948 45.100 -0.100 0.000 1.045 246 G HN 0.650 nan 8.290 nan 0.000 0.517 247 L N -0.188 121.032 121.223 -0.005 0.000 2.346 247 L HA 0.484 4.826 4.340 0.004 0.000 0.276 247 L C -0.917 175.950 176.870 -0.005 0.000 1.006 247 L CA -0.876 53.968 54.840 0.007 0.000 0.817 247 L CB 2.103 44.182 42.059 0.033 0.000 1.272 247 L HN 0.331 nan 8.230 nan 0.000 0.421 248 L N 2.193 123.411 121.223 -0.008 0.000 2.272 248 L HA 0.521 4.863 4.340 0.004 0.000 0.289 248 L C -0.232 176.595 176.870 -0.072 0.000 1.032 248 L CA 0.417 55.237 54.840 -0.033 0.000 0.810 248 L CB 1.585 43.633 42.059 -0.020 0.000 1.205 248 L HN 0.491 nan 8.230 nan 0.000 0.422 249 T N 6.429 120.916 114.554 -0.111 0.000 2.795 249 T HA 0.586 4.938 4.350 0.004 0.000 0.282 249 T C -0.311 174.214 174.700 -0.291 0.000 0.980 249 T CA -0.251 61.730 62.100 -0.199 0.000 1.012 249 T CB 0.813 69.596 68.868 -0.142 0.000 0.936 249 T HN 0.319 nan 8.240 nan 0.000 0.457 250 I N 4.119 124.358 120.570 -0.551 0.000 2.406 250 I HA 0.356 4.529 4.170 0.004 0.000 0.290 250 I C -0.339 175.410 176.117 -0.612 0.000 0.999 250 I CA -0.897 60.020 61.300 -0.639 0.000 1.124 250 I CB 1.702 39.112 38.000 -0.983 0.000 1.289 250 I HN 0.549 nan 8.210 nan 0.000 0.441 251 N N 7.661 126.158 118.700 -0.339 0.000 2.476 251 N HA 0.452 5.194 4.740 0.004 0.000 0.257 251 N C -0.525 174.876 175.510 -0.182 0.000 0.970 251 N CA -0.491 52.423 53.050 -0.226 0.000 0.938 251 N CB 2.355 40.758 38.487 -0.140 0.000 1.144 251 N HN 0.438 nan 8.380 nan 0.000 0.500 252 L N 0.876 122.002 121.223 -0.161 0.000 2.371 252 L HA 0.419 4.761 4.340 0.004 0.000 0.272 252 L C 1.595 178.376 176.870 -0.148 0.000 1.124 252 L CA -0.638 54.094 54.840 -0.179 0.000 0.816 252 L CB 0.596 42.496 42.059 -0.266 0.000 1.129 252 L HN 0.432 nan 8.230 nan 0.000 0.448 253 G N 0.877 109.587 108.800 -0.151 0.000 2.621 253 G HA2 0.117 4.079 3.960 0.004 0.000 0.271 253 G HA3 0.117 4.079 3.960 0.004 0.000 0.271 253 G C 0.435 175.288 174.900 -0.079 0.000 1.236 253 G CA -0.404 44.642 45.100 -0.091 0.000 0.958 253 G HN 0.824 nan 8.290 nan 0.000 0.512 254 E N -0.258 119.954 120.200 0.020 0.000 2.478 254 E HA -0.084 4.269 4.350 0.004 0.000 0.198 254 E C 1.024 177.743 176.600 0.200 0.000 1.046 254 E CA 0.874 57.356 56.400 0.137 0.000 0.870 254 E CB 0.211 29.974 29.700 0.105 0.000 0.818 254 E HN 0.609 nan 8.360 nan 0.000 0.527 255 D N -0.960 119.477 120.400 0.063 0.000 2.349 255 D HA 0.047 4.689 4.640 0.004 0.000 0.214 255 D C 1.324 177.594 176.300 -0.050 0.000 1.063 255 D CA 0.575 54.620 54.000 0.075 0.000 0.847 255 D CB 0.236 41.050 40.800 0.023 0.000 0.933 255 D HN 0.134 nan 8.370 nan 0.000 0.513 256 G N 0.301 108.820 108.800 -0.468 0.000 2.179 256 G HA2 -0.311 3.652 3.960 0.004 0.000 0.260 256 G HA3 -0.311 3.652 3.960 0.004 0.000 0.260 256 G C 0.193 174.830 174.900 -0.438 0.000 0.977 256 G CA 0.282 44.811 45.100 -0.952 0.000 0.641 256 G HN 0.458 nan 8.290 nan 0.000 0.533 257 K N 0.245 120.495 120.400 -0.249 0.000 2.118 257 K HA 0.546 4.868 4.320 0.004 0.000 0.264 257 K C 0.670 177.182 176.600 -0.148 0.000 1.000 257 K CA -0.777 55.416 56.287 -0.157 0.000 0.929 257 K CB 2.017 34.461 32.500 -0.094 0.000 1.021 257 K HN 0.014 nan 8.250 nan 0.000 0.463 258 V N 2.500 122.347 119.914 -0.112 0.000 2.493 258 V HA -0.081 4.041 4.120 0.004 0.000 0.292 258 V C 1.054 177.091 176.094 -0.095 0.000 1.016 258 V CA 0.665 62.901 62.300 -0.108 0.000 1.097 258 V CB 0.561 32.332 31.823 -0.087 0.000 0.947 258 V HN 1.017 nan 8.190 nan 0.000 0.479 259 A N 4.320 127.079 122.820 -0.102 0.000 2.014 259 A HA 0.440 4.763 4.320 0.004 0.000 0.210 259 A C 0.947 178.489 177.584 -0.070 0.000 1.188 259 A CA 0.821 52.812 52.037 -0.077 0.000 0.731 259 A CB 0.212 19.169 19.000 -0.072 0.000 0.858 259 A HN 1.051 nan 8.150 nan 0.000 0.464 260 S N -1.455 114.191 115.700 -0.089 0.000 2.636 260 S HA 0.575 5.047 4.470 0.004 0.000 0.268 260 S C -1.214 173.321 174.600 -0.109 0.000 1.159 260 S CA -0.282 57.869 58.200 -0.081 0.000 0.815 260 S CB 0.882 64.043 63.200 -0.064 0.000 1.130 260 S HN 0.918 nan 8.310 nan 0.000 0.471 261 Q N -0.388 119.356 119.800 -0.093 0.000 2.522 261 Q HA 0.784 5.126 4.340 0.004 0.000 0.285 261 Q C -1.567 174.387 176.000 -0.076 0.000 0.982 261 Q CA -0.954 54.785 55.803 -0.108 0.000 0.805 261 Q CB 1.724 30.400 28.738 -0.104 0.000 1.457 261 Q HN 1.314 nan 8.270 nan 0.000 0.394 262 S N 0.521 116.175 115.700 -0.076 0.000 2.596 262 S HA 0.779 5.251 4.470 0.004 0.000 0.270 262 S C -1.161 173.413 174.600 -0.043 0.000 1.155 262 S CA -1.124 57.047 58.200 -0.048 0.000 0.827 262 S CB 2.072 65.251 63.200 -0.034 0.000 1.130 262 S HN 0.597 nan 8.310 nan 0.000 0.467 263 R N 1.491 121.974 120.500 -0.028 0.000 2.534 263 R HA 0.634 4.976 4.340 0.004 0.000 0.301 263 R C 0.108 176.402 176.300 -0.010 0.000 0.961 263 R CA -0.496 55.591 56.100 -0.022 0.000 0.871 263 R CB 1.844 32.130 30.300 -0.025 0.000 1.170 263 R HN 0.995 nan 8.270 nan 0.000 0.446 264 S N 1.614 117.314 115.700 -0.001 0.000 2.655 264 S HA 0.346 4.818 4.470 0.004 0.000 0.265 264 S C 0.235 174.835 174.600 0.001 0.000 1.240 264 S CA -0.623 57.586 58.200 0.014 0.000 0.986 264 S CB 1.218 64.441 63.200 0.038 0.000 0.985 264 S HN 0.371 nan 8.310 nan 0.000 0.562 265 K N 0.419 120.826 120.400 0.011 0.000 2.187 265 K HA 0.097 4.419 4.320 0.004 0.000 0.247 265 K C 0.403 176.994 176.600 -0.016 0.000 1.019 265 K CA -0.311 55.975 56.287 -0.001 0.000 0.893 265 K CB 0.166 32.676 32.500 0.016 0.000 1.025 265 K HN 0.669 nan 8.250 nan 0.000 0.500 266 Q N 1.939 121.712 119.800 -0.045 0.000 2.263 266 Q HA -0.105 4.237 4.340 0.004 0.000 0.289 266 Q C 0.513 176.487 176.000 -0.044 0.000 1.061 266 Q CA 0.258 56.002 55.803 -0.098 0.000 0.927 266 Q CB 0.608 29.267 28.738 -0.131 0.000 1.154 266 Q HN 0.598 nan 8.270 nan 0.000 0.378 267 M N 5.206 124.775 119.600 -0.052 0.000 2.299 267 M HA 0.141 4.623 4.480 0.004 0.000 0.264 267 M C -0.563 175.754 176.300 0.028 0.000 1.095 267 M CA 0.782 56.132 55.300 0.084 0.000 1.165 267 M CB 0.526 33.228 32.600 0.170 0.000 1.349 267 M HN 0.604 nan 8.290 nan 0.000 0.446 268 F N -1.688 118.061 119.950 -0.335 0.000 2.613 268 F HA 0.600 5.129 4.527 0.004 0.000 0.314 268 F C -0.564 175.076 175.800 -0.267 0.000 1.075 268 F CA -1.367 56.310 58.000 -0.539 0.000 0.945 268 F CB 0.982 39.360 39.000 -1.036 0.000 1.310 268 F HN -0.253 nan 8.300 nan 0.000 0.467 269 S N 1.805 117.414 115.700 -0.151 0.000 2.455 269 S HA 0.242 4.714 4.470 0.004 0.000 0.278 269 S C 0.836 175.361 174.600 -0.125 0.000 1.216 269 S CA -0.541 57.556 58.200 -0.170 0.000 1.055 269 S CB 0.675 63.853 63.200 -0.036 0.000 0.939 269 S HN 0.640 nan 8.310 nan 0.000 0.494 270 V N 6.394 126.120 119.914 -0.314 0.000 2.332 270 V HA -0.127 3.995 4.120 0.004 0.000 0.248 270 V C 2.435 178.476 176.094 -0.088 0.000 1.055 270 V CA 1.592 63.794 62.300 -0.164 0.000 1.038 270 V CB -0.485 31.196 31.823 -0.237 0.000 0.651 270 V HN 0.689 nan 8.190 nan 0.000 0.450 271 K N -0.195 120.150 120.400 -0.093 0.000 2.062 271 K HA -0.071 4.251 4.320 0.004 0.000 0.205 271 K C 1.720 178.304 176.600 -0.026 0.000 1.051 271 K CA 1.331 57.577 56.287 -0.068 0.000 0.941 271 K CB -0.451 32.011 32.500 -0.062 0.000 0.719 271 K HN 0.472 nan 8.250 nan 0.000 0.440 272 D N -0.371 120.032 120.400 0.004 0.000 2.355 272 D HA -0.025 4.618 4.640 0.004 0.000 0.206 272 D C -0.183 176.206 176.300 0.147 0.000 1.010 272 D CA 0.558 54.582 54.000 0.040 0.000 0.875 272 D CB 0.444 41.251 40.800 0.011 0.000 0.966 272 D HN 0.048 nan 8.370 nan 0.000 0.512 273 D N 0.190 120.691 120.400 0.168 0.000 3.118 273 D HA 0.124 4.767 4.640 0.004 0.000 0.286 273 D C -2.728 173.650 176.300 0.129 0.000 1.255 273 D CA -1.517 52.648 54.000 0.276 0.000 0.748 273 D CB 1.099 42.099 40.800 0.335 0.000 1.332 273 D HN -0.115 nan 8.370 nan 0.000 0.575 274 P HA 0.159 nan 4.420 nan 0.000 0.268 274 P C 0.429 177.486 177.300 -0.404 0.000 1.205 274 P CA -0.242 62.685 63.100 -0.287 0.000 0.771 274 P CB 0.778 32.052 31.700 -0.710 0.000 0.858 275 I N -0.765 119.407 120.570 -0.664 0.000 2.677 275 I HA 0.435 4.607 4.170 0.004 0.000 0.305 275 I C 0.097 176.097 176.117 -0.195 0.000 0.988 275 I CA -1.065 59.984 61.300 -0.419 0.000 1.260 275 I CB 0.269 37.840 38.000 -0.715 0.000 1.410 275 I HN 0.007 nan 8.210 nan 0.000 0.523 276 F N 3.282 123.258 119.950 0.044 0.000 2.459 276 F HA 0.224 4.753 4.527 0.003 0.000 0.346 276 F C 1.540 177.401 175.800 0.102 0.000 1.128 276 F CA -0.312 57.751 58.000 0.105 0.000 1.268 276 F CB 0.761 39.834 39.000 0.122 0.000 1.161 276 F HN 0.518 nan 8.300 nan 0.000 0.583 277 I N 0.281 121.001 120.570 0.251 0.000 2.676 277 I HA 0.134 4.306 4.170 0.004 0.000 0.259 277 I C 1.094 177.431 176.117 0.367 0.000 1.194 277 I CA 0.205 61.633 61.300 0.213 0.000 1.473 277 I CB -0.682 37.378 38.000 0.099 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.481 127.523 122.820 0.370 0.000 2.484 278 A HA 0.362 4.685 4.320 0.004 0.000 0.268 278 A C -2.206 175.500 177.584 0.203 0.000 1.114 278 A CA -1.026 51.192 52.037 0.302 0.000 0.780 278 A CB -0.796 18.375 19.000 0.284 0.000 1.061 278 A HN 0.264 nan 8.150 nan 0.000 0.505 279 P HA 0.363 nan 4.420 nan 0.000 0.282 279 P C -0.563 176.651 177.300 -0.144 0.000 1.249 279 P CA -0.256 62.682 63.100 -0.271 0.000 0.806 279 P CB 1.448 33.032 31.700 -0.195 0.000 0.984 280 A N 3.811 126.516 122.820 -0.191 0.000 2.478 280 A HA 0.378 4.700 4.320 0.004 0.000 0.327 280 A C -0.426 177.159 177.584 0.002 0.000 1.431 280 A CA -0.452 51.573 52.037 -0.020 0.000 1.014 280 A CB -0.740 18.298 19.000 0.063 0.000 1.143 280 A HN 0.513 nan 8.150 nan 0.000 0.532 281 L N 2.702 123.939 121.223 0.023 0.000 2.265 281 L HA 0.488 4.830 4.340 0.004 0.000 0.289 281 L C -0.328 176.586 176.870 0.073 0.000 1.033 281 L CA -0.068 54.798 54.840 0.044 0.000 0.814 281 L CB 0.950 43.047 42.059 0.065 0.000 1.203 281 L HN 0.667 nan 8.230 nan 0.000 0.423 282 D N 2.334 122.769 120.400 0.058 0.000 2.529 282 D HA 0.174 4.816 4.640 0.004 0.000 0.273 282 D C 0.709 177.030 176.300 0.036 0.000 1.197 282 D CA -0.339 53.678 54.000 0.030 0.000 1.070 282 D CB 1.572 42.368 40.800 -0.008 0.000 1.134 282 D HN 0.559 nan 8.370 nan 0.000 0.590 283 K N -0.678 119.717 120.400 -0.007 0.000 2.148 283 K HA -0.116 4.206 4.320 0.004 0.000 0.204 283 K C 0.419 176.996 176.600 -0.038 0.000 1.050 283 K CA 1.615 57.913 56.287 0.018 0.000 0.942 283 K CB 0.209 32.707 32.500 -0.003 0.000 0.724 283 K HN 0.386 nan 8.250 nan 0.000 0.446 284 D N -0.755 119.447 120.400 -0.329 0.000 2.556 284 D HA 0.040 4.683 4.640 0.004 0.000 0.237 284 D C -0.588 174.816 176.300 -1.494 0.000 1.296 284 D CA -0.358 53.155 54.000 -0.812 0.000 0.807 284 D CB 0.168 40.744 40.800 -0.374 0.000 1.084 284 D HN 0.267 nan 8.370 nan 0.000 0.510 285 K N -1.079 118.676 120.400 -1.075 0.000 2.578 285 K HA 0.820 5.142 4.320 0.004 0.000 0.287 285 K C -1.732 174.728 176.600 -0.234 0.000 1.010 285 K CA -1.216 54.638 56.287 -0.722 0.000 0.889 285 K CB 1.890 34.141 32.500 -0.415 0.000 1.514 285 K HN -0.025 nan 8.250 nan 0.000 0.424 286 A N 1.274 124.008 122.820 -0.143 0.000 2.486 286 A HA 0.598 4.921 4.320 0.004 0.000 0.300 286 A C -1.503 175.780 177.584 -0.501 0.000 1.048 286 A CA -0.793 51.100 52.037 -0.239 0.000 0.696 286 A CB 1.052 20.040 19.000 -0.021 0.000 1.278 286 A HN 0.726 nan 8.150 nan 0.000 0.405 287 H N 0.485 119.405 119.070 -0.250 0.000 2.569 287 H HA 0.686 5.244 4.556 0.004 0.000 0.357 287 H C -1.594 173.463 175.328 -0.452 0.000 1.153 287 H CA -0.277 55.681 56.048 -0.150 0.000 1.193 287 H CB 1.645 31.401 29.762 -0.010 0.000 1.602 287 H HN 0.530 nan 8.280 nan 0.000 0.523 288 F N 0.524 120.593 119.950 0.197 0.000 2.565 288 F HA 0.314 4.843 4.527 0.003 0.000 0.313 288 F C 0.212 176.072 175.800 0.099 0.000 1.091 288 F CA -1.114 56.963 58.000 0.127 0.000 0.915 288 F CB 1.951 40.996 39.000 0.075 0.000 1.208 288 F HN 0.271 nan 8.300 nan 0.000 0.453 289 V N -0.156 119.904 119.914 0.243 0.000 2.713 289 V HA 0.887 5.009 4.120 0.004 0.000 0.307 289 V C -0.155 176.147 176.094 0.346 0.000 1.052 289 V CA -0.625 61.774 62.300 0.165 0.000 0.967 289 V CB 1.373 33.197 31.823 0.001 0.000 1.019 289 V HN 0.849 nan 8.190 nan 0.000 0.459 290 S N 2.226 118.107 115.700 0.302 0.000 2.718 290 S HA 0.486 4.958 4.470 0.004 0.000 0.300 290 S C 0.571 175.391 174.600 0.367 0.000 1.117 290 S CA -0.556 57.836 58.200 0.319 0.000 1.002 290 S CB 0.991 64.376 63.200 0.308 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.438 119.773 120.300 -0.149 0.000 2.315 291 Y HA -0.155 4.397 4.550 0.004 0.000 0.288 291 Y C 1.063 176.718 175.900 -0.409 0.000 1.154 291 Y CA 1.404 59.274 58.100 -0.382 0.000 1.229 291 Y CB -0.215 37.751 38.460 -0.823 0.000 0.980 291 Y HN 0.718 nan 8.280 nan 0.000 0.540 292 Y N -1.250 119.176 120.300 0.211 0.000 2.507 292 Y HA 0.328 4.880 4.550 0.004 0.000 0.254 292 Y C 1.411 177.362 175.900 0.085 0.000 1.171 292 Y CA 0.085 58.257 58.100 0.121 0.000 1.238 292 Y CB 0.828 39.350 38.460 0.103 0.000 1.148 292 Y HN 0.069 nan 8.280 nan 0.000 0.525 293 G N 0.664 109.562 108.800 0.163 0.000 2.142 293 G HA2 -0.250 3.713 3.960 0.004 0.000 0.225 293 G HA3 -0.250 3.713 3.960 0.004 0.000 0.225 293 G C -0.355 174.553 174.900 0.013 0.000 1.015 293 G CA -0.381 44.757 45.100 0.063 0.000 0.716 293 G HN 0.276 nan 8.290 nan 0.000 0.508 294 N N -0.845 117.873 118.700 0.030 0.000 2.482 294 N HA 0.675 5.417 4.740 0.004 0.000 0.279 294 N C -0.067 175.270 175.510 -0.288 0.000 1.182 294 N CA -0.276 52.689 53.050 -0.141 0.000 0.969 294 N CB 2.038 40.475 38.487 -0.083 0.000 1.201 294 N HN 0.128 nan 8.380 nan 0.000 0.523 295 V N 1.604 121.115 119.914 -0.673 0.000 2.540 295 V HA 0.434 4.556 4.120 0.004 0.000 0.302 295 V C -1.094 174.624 176.094 -0.627 0.000 1.035 295 V CA -0.660 61.215 62.300 -0.709 0.000 0.873 295 V CB 0.809 31.734 31.823 -1.496 0.000 0.992 295 V HN 0.497 nan 8.190 nan 0.000 0.428 296 Y N 1.199 121.504 120.300 0.008 0.000 2.509 296 Y HA 0.723 5.275 4.550 0.004 0.000 0.341 296 Y C 0.494 176.580 175.900 0.310 0.000 1.038 296 Y CA -0.520 57.686 58.100 0.177 0.000 1.089 296 Y CB 2.517 41.089 38.460 0.188 0.000 1.241 296 Y HN 0.591 nan 8.280 nan 0.000 0.468 297 S N 0.968 116.939 115.700 0.452 0.000 2.548 297 S HA 0.862 5.334 4.470 0.004 0.000 0.286 297 S C -1.247 173.538 174.600 0.308 0.000 1.098 297 S CA -0.903 57.508 58.200 0.352 0.000 0.930 297 S CB 1.792 65.196 63.200 0.339 0.000 1.070 297 S HN 0.711 nan 8.310 nan 0.000 0.480 298 A N 1.903 124.878 122.820 0.258 0.000 2.340 298 A HA 0.598 4.921 4.320 0.004 0.000 0.297 298 A C -1.152 176.548 177.584 0.194 0.000 1.195 298 A CA -0.595 51.612 52.037 0.283 0.000 0.769 298 A CB 0.613 19.864 19.000 0.417 0.000 1.163 298 A HN 0.677 nan 8.150 nan 0.000 0.472 299 D N 3.002 123.478 120.400 0.127 0.000 2.317 299 D HA 0.413 5.055 4.640 0.004 0.000 0.234 299 D C -0.502 175.844 176.300 0.077 0.000 1.112 299 D CA -0.242 53.752 54.000 -0.009 0.000 0.840 299 D CB 0.494 41.289 40.800 -0.007 0.000 1.078 299 D HN 0.418 nan 8.370 nan 0.000 0.486 300 F N 1.559 121.526 119.950 0.028 0.000 2.855 300 F HA 0.222 4.751 4.527 0.004 0.000 0.317 300 F C 1.570 177.380 175.800 0.017 0.000 1.169 300 F CA -0.711 57.304 58.000 0.025 0.000 1.299 300 F CB -0.324 38.693 39.000 0.029 0.000 0.962 300 F HN 0.153 nan 8.300 nan 0.000 0.506 301 S N -0.514 115.144 115.700 -0.069 0.000 2.419 301 S HA 0.153 4.625 4.470 0.004 0.000 0.233 301 S C 1.188 175.809 174.600 0.035 0.000 1.016 301 S CA 0.556 58.733 58.200 -0.040 0.000 0.974 301 S CB -0.681 62.480 63.200 -0.065 0.000 0.786 301 S HN 0.554 nan 8.310 nan 0.000 0.492 302 G N 0.205 109.040 108.800 0.057 0.000 2.601 302 G HA2 0.460 4.422 3.960 0.004 0.000 0.317 302 G HA3 0.460 4.422 3.960 0.004 0.000 0.317 302 G C -0.322 174.624 174.900 0.077 0.000 1.246 302 G CA -0.388 44.747 45.100 0.057 0.000 1.012 302 G HN 0.061 nan 8.290 nan 0.000 0.494 303 D N -0.268 120.162 120.400 0.050 0.000 2.178 303 D HA -0.018 4.624 4.640 0.004 0.000 0.202 303 D C 0.475 176.798 176.300 0.037 0.000 0.974 303 D CA 0.986 55.009 54.000 0.037 0.000 0.841 303 D CB 0.313 41.123 40.800 0.017 0.000 0.953 303 D HN 0.247 nan 8.370 nan 0.000 0.478 304 E N 0.878 121.103 120.200 0.042 0.000 2.174 304 E HA 0.242 4.595 4.350 0.004 0.000 0.282 304 E C -0.247 176.395 176.600 0.071 0.000 0.992 304 E CA -0.540 55.885 56.400 0.042 0.000 0.803 304 E CB 2.272 31.990 29.700 0.031 0.000 1.090 304 E HN -0.163 nan 8.360 nan 0.000 0.396 305 V N 3.972 123.936 119.914 0.083 0.000 2.508 305 V HA 0.063 4.185 4.120 0.004 0.000 0.281 305 V C 0.573 176.730 176.094 0.105 0.000 1.041 305 V CA -0.068 62.309 62.300 0.128 0.000 1.016 305 V CB 0.265 32.172 31.823 0.140 0.000 0.984 305 V HN 0.417 nan 8.190 nan 0.000 0.478 306 K N 3.935 124.402 120.400 0.111 0.000 2.185 306 K HA 0.666 4.988 4.320 0.004 0.000 0.269 306 K C -0.601 176.074 176.600 0.126 0.000 0.987 306 K CA -0.551 55.794 56.287 0.097 0.000 0.865 306 K CB 1.953 34.498 32.500 0.075 0.000 1.090 306 K HN 0.632 nan 8.250 nan 0.000 0.450 307 V N -0.416 119.576 119.914 0.130 0.000 2.715 307 V HA 0.633 4.755 4.120 0.004 0.000 0.310 307 V C -0.709 175.495 176.094 0.183 0.000 1.054 307 V CA -0.694 61.710 62.300 0.173 0.000 0.928 307 V CB 1.744 33.669 31.823 0.169 0.000 1.007 307 V HN 0.958 nan 8.190 nan 0.000 0.437 308 D N 1.223 121.767 120.400 0.239 0.000 2.626 308 D HA 0.732 5.374 4.640 0.004 0.000 0.278 308 D C -0.155 176.324 176.300 0.298 0.000 1.211 308 D CA 0.023 54.163 54.000 0.234 0.000 0.903 308 D CB 1.819 42.734 40.800 0.190 0.000 1.408 308 D HN 1.864 nan 8.370 nan 0.000 0.454 309 G N -0.038 108.889 108.800 0.213 0.000 2.459 309 G HA2 0.201 4.163 3.960 0.004 0.000 0.685 309 G HA3 0.201 4.163 3.960 0.004 0.000 0.685 309 G C -3.299 171.615 174.900 0.022 0.000 1.303 309 G CA -0.734 44.382 45.100 0.026 0.000 0.907 309 G HN 0.613 nan 8.290 nan 0.000 0.632 310 P HA 0.625 nan 4.420 nan 0.000 0.290 310 P C -0.464 176.790 177.300 -0.077 0.000 1.283 310 P CA -0.702 62.083 63.100 -0.526 0.000 0.869 310 P CB 1.003 32.404 31.700 -0.499 0.000 1.100 311 W N 0.123 121.310 121.300 -0.189 0.000 2.706 311 W HA 0.596 5.258 4.660 0.004 0.000 0.346 311 W C -0.933 175.548 176.519 -0.062 0.000 1.071 311 W CA -1.149 56.144 57.345 -0.087 0.000 1.206 311 W CB 0.794 30.221 29.460 -0.054 0.000 1.413 311 W HN 0.255 nan 8.180 nan 0.000 0.542 312 S N 1.502 117.340 115.700 0.229 0.000 2.525 312 S HA 0.287 4.759 4.470 0.004 0.000 0.278 312 S C 1.010 175.723 174.600 0.188 0.000 1.234 312 S CA -0.647 57.616 58.200 0.104 0.000 1.058 312 S CB 0.820 64.098 63.200 0.131 0.000 0.983 312 S HN 0.528 nan 8.310 nan 0.000 0.495 313 L N 4.001 125.247 121.223 0.040 0.000 2.362 313 L HA 0.094 4.436 4.340 0.004 0.000 0.219 313 L C 0.056 177.115 176.870 0.317 0.000 1.134 313 L CA 0.684 55.631 54.840 0.178 0.000 0.807 313 L CB -0.409 41.716 42.059 0.110 0.000 0.927 313 L HN 0.482 nan 8.230 nan 0.000 0.447 314 L N 0.231 121.603 121.223 0.249 0.000 2.317 314 L HA 0.314 4.656 4.340 0.004 0.000 0.281 314 L C -0.151 176.810 176.870 0.152 0.000 1.024 314 L CA -0.861 54.131 54.840 0.254 0.000 0.810 314 L CB 1.282 43.483 42.059 0.237 0.000 1.240 314 L HN 0.095 nan 8.230 nan 0.000 0.427 315 N N -0.187 118.568 118.700 0.091 0.000 2.538 315 N HA 0.161 4.903 4.740 0.004 0.000 0.292 315 N C 0.184 175.736 175.510 0.071 0.000 1.262 315 N CA -0.629 52.451 53.050 0.051 0.000 0.976 315 N CB 0.482 38.962 38.487 -0.011 0.000 1.161 315 N HN 0.397 nan 8.380 nan 0.000 0.598 316 D N -1.097 119.334 120.400 0.051 0.000 2.144 316 D HA -0.098 4.544 4.640 0.004 0.000 0.199 316 D C 1.901 178.248 176.300 0.079 0.000 0.984 316 D CA 2.165 56.202 54.000 0.062 0.000 0.834 316 D CB -0.713 40.113 40.800 0.043 0.000 0.955 316 D HN 0.815 nan 8.370 nan 0.000 0.465 317 E N 1.558 121.796 120.200 0.063 0.000 2.077 317 E HA -0.197 4.156 4.350 0.004 0.000 0.193 317 E C 1.688 178.382 176.600 0.156 0.000 0.989 317 E CA 1.533 57.982 56.400 0.083 0.000 0.800 317 E CB -0.729 28.996 29.700 0.040 0.000 0.746 317 E HN 0.232 nan 8.360 nan 0.000 0.452 318 D N 0.445 120.937 120.400 0.153 0.000 2.104 318 D HA -0.138 4.504 4.640 0.004 0.000 0.194 318 D C 1.959 178.490 176.300 0.385 0.000 0.994 318 D CA 1.585 55.768 54.000 0.304 0.000 0.830 318 D CB -0.248 40.718 40.800 0.278 0.000 0.959 318 D HN 0.477 nan 8.370 nan 0.000 0.452 319 K N 0.644 121.189 120.400 0.241 0.000 2.097 319 K HA -0.022 4.300 4.320 0.004 0.000 0.206 319 K C 2.135 178.835 176.600 0.166 0.000 1.049 319 K CA 0.999 57.401 56.287 0.192 0.000 0.933 319 K CB -0.068 32.513 32.500 0.133 0.000 0.717 319 K HN 0.030 nan 8.250 nan 0.000 0.442 320 A N 1.704 124.619 122.820 0.158 0.000 1.972 320 A HA -0.152 4.170 4.320 0.004 0.000 0.219 320 A C 1.605 179.267 177.584 0.130 0.000 1.169 320 A CA 1.386 53.497 52.037 0.123 0.000 0.635 320 A CB -0.108 18.956 19.000 0.108 0.000 0.810 320 A HN 0.178 nan 8.150 nan 0.000 0.446 321 K N -0.654 119.866 120.400 0.199 0.000 2.372 321 K HA 0.099 4.421 4.320 0.004 0.000 0.200 321 K C -0.378 176.230 176.600 0.014 0.000 1.022 321 K CA -0.071 56.297 56.287 0.135 0.000 1.125 321 K CB 0.226 32.875 32.500 0.248 0.000 0.855 321 K HN 0.398 nan 8.250 nan 0.000 0.524 322 N N 0.511 119.271 118.700 0.100 0.000 2.754 322 N HA -0.165 4.577 4.740 0.004 0.000 0.248 322 N C -1.228 174.269 175.510 -0.020 0.000 1.093 322 N CA 0.760 53.837 53.050 0.045 0.000 0.699 322 N CB -1.296 37.187 38.487 -0.007 0.000 1.016 322 N HN 0.258 nan 8.380 nan 0.000 0.552 323 W N 0.534 121.840 121.300 0.009 0.000 2.251 323 W HA 0.339 5.001 4.660 0.003 0.000 0.327 323 W C 1.160 177.552 176.519 -0.211 0.000 1.361 323 W CA -0.112 57.172 57.345 -0.101 0.000 1.234 323 W CB 0.624 30.096 29.460 0.019 0.000 1.212 323 W HN 0.052 nan 8.180 nan 0.000 0.557 324 V N 1.780 121.567 119.914 -0.212 0.000 3.159 324 V HA 0.682 4.805 4.120 0.004 0.000 0.308 324 V C -2.832 173.015 176.094 -0.412 0.000 1.190 324 V CA -3.493 58.653 62.300 -0.258 0.000 1.037 324 V CB 1.795 33.489 31.823 -0.215 0.000 1.060 324 V HN 0.226 nan 8.190 nan 0.000 0.437 325 P HA 0.601 nan 4.420 nan 0.000 0.274 325 P C -0.182 177.053 177.300 -0.108 0.000 1.231 325 P CA 0.360 63.306 63.100 -0.257 0.000 0.790 325 P CB 1.022 32.527 31.700 -0.325 0.000 0.951 326 G N -0.355 108.426 108.800 -0.032 0.000 2.759 326 G HA2 0.650 4.612 3.960 0.004 0.000 0.297 326 G HA3 0.650 4.612 3.960 0.004 0.000 0.297 326 G C -0.835 174.065 174.900 -0.000 0.000 1.434 326 G CA -0.199 44.970 45.100 0.116 0.000 0.980 326 G HN 0.793 nan 8.290 nan 0.000 0.531 327 G N -0.275 108.488 108.800 -0.062 0.000 2.302 327 G HA2 0.317 4.279 3.960 0.004 0.000 0.264 327 G HA3 0.317 4.279 3.960 0.004 0.000 0.264 327 G C -0.489 174.308 174.900 -0.171 0.000 1.335 327 G CA 0.108 45.176 45.100 -0.054 0.000 0.982 327 G HN 0.677 nan 8.290 nan 0.000 0.473 328 Y N 0.038 120.440 120.300 0.170 0.000 3.031 328 Y HA 0.393 4.946 4.550 0.004 0.000 0.193 328 Y C 1.655 177.713 175.900 0.264 0.000 0.940 328 Y CA 0.261 58.465 58.100 0.174 0.000 1.653 328 Y CB 0.256 38.625 38.460 -0.152 0.000 1.333 328 Y HN 0.293 nan 8.280 nan 0.000 0.451 329 N N 2.974 121.872 118.700 0.330 0.000 3.050 329 N HA 0.113 4.855 4.740 0.004 0.000 0.289 329 N C 0.589 176.217 175.510 0.196 0.000 1.209 329 N CA 0.214 53.425 53.050 0.268 0.000 1.154 329 N CB 0.139 38.740 38.487 0.191 0.000 1.444 329 N HN 0.485 nan 8.380 nan 0.000 0.529 330 L N -1.032 120.269 121.223 0.130 0.000 2.607 330 L HA 0.278 4.620 4.340 0.004 0.000 0.228 330 L C 0.349 177.039 176.870 -0.299 0.000 1.123 330 L CA -0.023 54.822 54.840 0.009 0.000 0.890 330 L CB 0.174 42.201 42.059 -0.053 0.000 1.103 330 L HN -0.089 nan 8.230 nan 0.000 0.468 331 V N -2.636 117.173 119.914 -0.175 0.000 3.141 331 V HA 1.054 5.176 4.120 0.004 0.000 0.312 331 V C -0.089 175.957 176.094 -0.079 0.000 1.157 331 V CA 0.026 62.228 62.300 -0.163 0.000 1.041 331 V CB 1.199 32.968 31.823 -0.089 0.000 1.071 331 V HN 0.118 nan 8.190 nan 0.000 0.441 332 G N 0.305 109.103 108.800 -0.004 0.000 2.673 332 G HA2 0.647 4.610 3.960 0.004 0.000 0.292 332 G HA3 0.647 4.610 3.960 0.004 0.000 0.292 332 G C -2.390 172.622 174.900 0.186 0.000 1.450 332 G CA -0.684 44.456 45.100 0.066 0.000 0.837 332 G HN 1.175 nan 8.290 nan 0.000 0.505 333 L N 0.893 122.221 121.223 0.174 0.000 2.385 333 L HA 0.566 4.908 4.340 0.004 0.000 0.273 333 L C -0.477 176.533 176.870 0.232 0.000 0.990 333 L CA -0.847 54.122 54.840 0.216 0.000 0.821 333 L CB 1.982 44.134 42.059 0.155 0.000 1.279 333 L HN 0.726 nan 8.230 nan 0.000 0.412 334 H N 4.997 124.195 119.070 0.213 0.000 2.741 334 H HA 0.291 4.849 4.556 0.003 0.000 0.282 334 H C 0.482 175.862 175.328 0.087 0.000 1.122 334 H CA -0.134 56.000 56.048 0.143 0.000 1.293 334 H CB 0.861 30.759 29.762 0.228 0.000 1.415 334 H HN 0.734 nan 8.280 nan 0.000 0.472 335 R N 2.858 123.239 120.500 -0.198 0.000 2.120 335 R HA -0.113 4.229 4.340 0.004 0.000 0.234 335 R C 2.138 178.339 176.300 -0.166 0.000 1.123 335 R CA 1.295 57.319 56.100 -0.127 0.000 0.975 335 R CB 0.090 30.331 30.300 -0.099 0.000 0.866 335 R HN 0.576 nan 8.270 nan 0.000 0.446 336 A N 0.865 123.470 122.820 -0.357 0.000 1.930 336 A HA -0.152 4.170 4.320 0.004 0.000 0.217 336 A C 2.161 179.737 177.584 -0.013 0.000 1.175 336 A CA 1.879 53.812 52.037 -0.173 0.000 0.627 336 A CB -0.251 18.643 19.000 -0.177 0.000 0.815 336 A HN 0.425 nan 8.150 nan 0.000 0.443 337 S N -2.848 112.920 115.700 0.113 0.000 2.492 337 S HA 0.394 4.866 4.470 0.004 0.000 0.218 337 S C 1.495 176.150 174.600 0.091 0.000 1.016 337 S CA 1.146 59.448 58.200 0.170 0.000 0.916 337 S CB -0.038 63.340 63.200 0.297 0.000 0.791 337 S HN 1.891 nan 8.310 nan 0.000 0.513 338 G N 1.767 110.619 108.800 0.086 0.000 2.148 338 G HA2 -0.280 3.682 3.960 0.004 0.000 0.254 338 G HA3 -0.280 3.682 3.960 0.004 0.000 0.254 338 G C 0.080 174.995 174.900 0.026 0.000 0.981 338 G CA 0.046 45.175 45.100 0.049 0.000 0.670 338 G HN 0.584 nan 8.290 nan 0.000 0.528 339 R N -0.270 120.270 120.500 0.068 0.000 2.489 339 R HA 0.472 4.814 4.340 0.004 0.000 0.287 339 R C 0.527 176.762 176.300 -0.108 0.000 1.053 339 R CA 0.170 56.221 56.100 -0.082 0.000 1.036 339 R CB 0.604 30.821 30.300 -0.139 0.000 0.966 339 R HN 0.437 nan 8.270 nan 0.000 0.432 340 M N 3.450 122.905 119.600 -0.241 0.000 2.294 340 M HA 0.316 4.799 4.480 0.004 0.000 0.335 340 M C -1.597 174.483 176.300 -0.366 0.000 1.079 340 M CA -0.678 54.528 55.300 -0.157 0.000 0.982 340 M CB 1.116 33.668 32.600 -0.079 0.000 1.651 340 M HN 0.427 nan 8.290 nan 0.000 0.437 341 Y N 3.560 123.820 120.300 -0.066 0.000 2.341 341 Y HA 0.658 5.210 4.550 0.004 0.000 0.337 341 Y C -0.575 175.200 175.900 -0.208 0.000 1.014 341 Y CA -0.724 57.302 58.100 -0.123 0.000 1.111 341 Y CB 1.665 40.026 38.460 -0.166 0.000 1.194 341 Y HN 0.382 nan 8.280 nan 0.000 0.462 342 V N 4.103 123.954 119.914 -0.105 0.000 2.733 342 V HA 0.336 4.458 4.120 0.004 0.000 0.306 342 V C -0.742 175.256 176.094 -0.161 0.000 1.084 342 V CA -1.491 60.689 62.300 -0.200 0.000 0.905 342 V CB 1.686 33.415 31.823 -0.157 0.000 1.010 342 V HN 0.594 nan 8.190 nan 0.000 0.424 343 F N 5.154 125.034 119.950 -0.116 0.000 2.467 343 F HA 0.549 5.078 4.527 0.003 0.000 0.362 343 F C 0.482 176.172 175.800 -0.184 0.000 1.090 343 F CA -0.108 57.830 58.000 -0.102 0.000 1.202 343 F CB 0.939 39.902 39.000 -0.061 0.000 1.113 343 F HN 0.244 nan 8.300 nan 0.000 0.541 344 M N 4.447 124.063 119.600 0.026 0.000 2.572 344 M HA 0.382 4.864 4.480 0.004 0.000 0.299 344 M C -0.563 175.863 176.300 0.210 0.000 1.205 344 M CA -0.636 54.581 55.300 -0.139 0.000 0.876 344 M CB 2.419 34.543 32.600 -0.794 0.000 1.728 344 M HN 0.615 nan 8.290 nan 0.000 0.458 345 H N -0.325 118.797 119.070 0.087 0.000 3.012 345 H HA 0.675 5.234 4.556 0.004 0.000 0.367 345 H C -3.281 171.705 175.328 -0.568 0.000 1.211 345 H CA -1.788 54.179 56.048 -0.135 0.000 1.139 345 H CB 1.831 31.566 29.762 -0.046 0.000 1.838 345 H HN 0.281 nan 8.280 nan 0.000 0.550 346 P HA 0.069 nan 4.420 nan 0.000 0.282 346 P C -0.469 176.589 177.300 -0.403 0.000 1.287 346 P CA -0.100 62.309 63.100 -1.151 0.000 0.792 346 P CB 0.741 31.739 31.700 -1.171 0.000 1.163 347 D N -2.562 117.657 120.400 -0.302 0.000 2.723 347 D HA -0.129 4.513 4.640 0.004 0.000 0.236 347 D C 0.718 176.983 176.300 -0.057 0.000 1.138 347 D CA 1.313 55.244 54.000 -0.114 0.000 0.676 347 D CB -1.980 38.783 40.800 -0.062 0.000 1.069 347 D HN 0.640 nan 8.370 nan 0.000 0.430 348 G N 0.433 109.175 108.800 -0.097 0.000 2.441 348 G HA2 0.368 4.330 3.960 0.004 0.000 0.243 348 G HA3 0.368 4.330 3.960 0.004 0.000 0.243 348 G C 0.482 175.368 174.900 -0.023 0.000 1.281 348 G CA 0.145 45.202 45.100 -0.072 0.000 0.854 348 G HN 0.421 nan 8.290 nan 0.000 0.560 349 K N 0.223 120.601 120.400 -0.036 0.000 2.556 349 K HA 0.501 4.823 4.320 0.004 0.000 0.289 349 K C -0.937 175.665 176.600 0.003 0.000 1.040 349 K CA -1.089 55.205 56.287 0.012 0.000 0.894 349 K CB 0.973 33.475 32.500 0.003 0.000 1.547 349 K HN 0.319 nan 8.250 nan 0.000 0.417 350 E N 0.166 120.399 120.200 0.056 0.000 2.558 350 E HA 0.195 4.547 4.350 0.004 0.000 0.255 350 E C 0.760 177.375 176.600 0.025 0.000 0.968 350 E CA 2.301 58.744 56.400 0.070 0.000 0.939 350 E CB -0.193 29.557 29.700 0.083 0.000 0.921 350 E HN 0.837 nan 8.360 nan 0.000 0.477 351 G N 2.978 111.821 108.800 0.071 0.000 2.179 351 G HA2 -0.269 3.694 3.960 0.004 0.000 0.220 351 G HA3 -0.269 3.694 3.960 0.004 0.000 0.220 351 G C 0.684 175.406 174.900 -0.297 0.000 0.990 351 G CA 0.520 45.615 45.100 -0.009 0.000 0.646 351 G HN 0.920 nan 8.290 nan 0.000 0.517 352 T N -1.596 112.702 114.554 -0.427 0.000 3.176 352 T HA 0.271 4.623 4.350 0.004 0.000 0.263 352 T C 1.686 176.052 174.700 -0.557 0.000 1.021 352 T CA 0.797 62.253 62.100 -1.074 0.000 0.905 352 T CB -0.480 67.661 68.868 -1.212 0.000 1.057 352 T HN 0.713 nan 8.240 nan 0.000 0.558 353 H N 1.052 119.916 119.070 -0.343 0.000 2.546 353 H HA 0.248 4.807 4.556 0.004 0.000 0.277 353 H C 0.832 176.120 175.328 -0.067 0.000 1.004 353 H CA 0.345 56.243 56.048 -0.249 0.000 1.231 353 H CB -0.067 29.138 29.762 -0.929 0.000 1.382 353 H HN 0.396 nan 8.280 nan 0.000 0.580 354 K N 0.373 120.560 120.400 -0.356 0.000 2.455 354 K HA 0.163 4.485 4.320 0.004 0.000 0.206 354 K C -0.692 175.883 176.600 -0.042 0.000 1.027 354 K CA -0.522 55.585 56.287 -0.301 0.000 1.113 354 K CB 0.479 32.695 32.500 -0.474 0.000 0.850 354 K HN -0.068 nan 8.250 nan 0.000 0.503 355 F N 2.365 122.106 119.950 -0.350 0.000 2.518 355 F HA 0.159 4.688 4.527 0.004 0.000 0.359 355 F C -1.779 173.835 175.800 -0.310 0.000 1.118 355 F CA -2.863 54.883 58.000 -0.422 0.000 1.287 355 F CB 0.020 38.505 39.000 -0.858 0.000 1.132 355 F HN -0.073 nan 8.300 nan 0.000 0.587 356 P HA 0.125 nan 4.420 nan 0.000 0.269 356 P C -1.106 176.122 177.300 -0.120 0.000 1.215 356 P CA -0.297 62.703 63.100 -0.168 0.000 0.780 356 P CB 0.425 32.011 31.700 -0.190 0.000 0.898 357 A N 2.411 125.118 122.820 -0.189 0.000 2.492 357 A HA 0.364 4.686 4.320 0.004 0.000 0.254 357 A C 1.472 179.080 177.584 0.040 0.000 1.091 357 A CA 0.443 52.448 52.037 -0.054 0.000 0.768 357 A CB -0.469 18.404 19.000 -0.212 0.000 1.028 357 A HN 0.593 nan 8.150 nan 0.000 0.498 358 A N 2.574 125.495 122.820 0.167 0.000 1.970 358 A HA 0.197 4.520 4.320 0.004 0.000 0.216 358 A C 0.809 178.576 177.584 0.304 0.000 1.170 358 A CA 1.157 53.324 52.037 0.217 0.000 0.645 358 A CB -0.002 19.142 19.000 0.240 0.000 0.816 358 A HN 0.838 nan 8.150 nan 0.000 0.447 359 E N -1.570 118.846 120.200 0.359 0.000 2.413 359 E HA 0.545 4.897 4.350 0.004 0.000 0.277 359 E C -1.663 175.129 176.600 0.320 0.000 0.958 359 E CA -0.678 55.935 56.400 0.354 0.000 0.779 359 E CB 1.952 31.933 29.700 0.468 0.000 1.278 359 E HN 0.253 nan 8.360 nan 0.000 0.456 360 I N 1.649 122.411 120.570 0.320 0.000 2.321 360 I HA 0.297 4.469 4.170 0.004 0.000 0.291 360 I C -0.756 175.586 176.117 0.374 0.000 0.998 360 I CA -0.624 60.853 61.300 0.295 0.000 1.227 360 I CB 0.562 38.678 38.000 0.192 0.000 1.368 360 I HN 0.238 nan 8.210 nan 0.000 0.466 361 W N 5.640 126.923 121.300 -0.029 0.000 2.438 361 W HA 0.489 5.151 4.660 0.004 0.000 0.324 361 W C -0.484 175.934 176.519 -0.168 0.000 1.119 361 W CA -0.959 56.320 57.345 -0.109 0.000 1.221 361 W CB 1.074 30.455 29.460 -0.132 0.000 1.253 361 W HN 0.014 nan 8.180 nan 0.000 0.555 362 V N 6.119 126.020 119.914 -0.022 0.000 2.334 362 V HA 0.341 4.463 4.120 0.004 0.000 0.281 362 V C 0.042 176.016 176.094 -0.200 0.000 1.016 362 V CA -0.850 61.286 62.300 -0.273 0.000 0.832 362 V CB 0.638 32.295 31.823 -0.276 0.000 0.999 362 V HN 0.315 nan 8.190 nan 0.000 0.439 363 M N 3.432 122.917 119.600 -0.192 0.000 2.268 363 M HA 0.426 4.908 4.480 0.004 0.000 0.344 363 M C -0.342 175.897 176.300 -0.102 0.000 1.106 363 M CA -0.703 54.563 55.300 -0.057 0.000 1.010 363 M CB 1.387 34.047 32.600 0.101 0.000 1.649 363 M HN 0.525 nan 8.290 nan 0.000 0.443 364 D N 2.640 122.981 120.400 -0.098 0.000 2.352 364 D HA 0.110 4.752 4.640 0.004 0.000 0.245 364 D C 0.953 177.160 176.300 -0.155 0.000 1.224 364 D CA 0.142 54.069 54.000 -0.121 0.000 0.879 364 D CB 1.074 41.797 40.800 -0.128 0.000 1.057 364 D HN 0.745 nan 8.370 nan 0.000 0.491 365 T N 1.188 115.661 114.554 -0.134 0.000 3.035 365 T HA -0.051 4.301 4.350 0.004 0.000 0.268 365 T C 1.512 176.062 174.700 -0.249 0.000 1.109 365 T CA 0.679 62.673 62.100 -0.178 0.000 1.119 365 T CB 0.208 68.937 68.868 -0.232 0.000 0.900 365 T HN 0.311 nan 8.240 nan 0.000 0.503 366 K N 1.434 121.721 120.400 -0.189 0.000 2.044 366 K HA -0.015 4.307 4.320 0.004 0.000 0.204 366 K C 2.709 179.162 176.600 -0.245 0.000 1.049 366 K CA 1.698 57.880 56.287 -0.174 0.000 0.945 366 K CB -0.356 32.079 32.500 -0.109 0.000 0.724 366 K HN 0.559 nan 8.250 nan 0.000 0.440 367 T N -1.209 113.194 114.554 -0.252 0.000 3.081 367 T HA 0.092 4.444 4.350 0.004 0.000 0.255 367 T C 0.327 174.785 174.700 -0.404 0.000 1.113 367 T CA -0.032 61.911 62.100 -0.262 0.000 1.082 367 T CB -0.184 68.573 68.868 -0.185 0.000 0.939 367 T HN 0.137 nan 8.240 nan 0.000 0.506 368 K N 1.053 121.074 120.400 -0.632 0.000 3.125 368 K HA -0.130 4.192 4.320 0.004 0.000 0.268 368 K C -0.678 175.622 176.600 -0.499 0.000 1.078 368 K CA 0.417 56.002 56.287 -1.171 0.000 0.775 368 K CB -1.221 30.380 32.500 -1.498 0.000 1.253 368 K HN 0.507 nan 8.250 nan 0.000 0.486 369 Q N 0.330 119.979 119.800 -0.251 0.000 2.389 369 Q HA 0.317 4.659 4.340 0.004 0.000 0.277 369 Q C -0.489 175.470 176.000 -0.067 0.000 1.082 369 Q CA -0.878 54.865 55.803 -0.100 0.000 0.810 369 Q CB 2.173 30.836 28.738 -0.125 0.000 1.374 369 Q HN 0.253 nan 8.270 nan 0.000 0.422 370 R N 0.756 121.213 120.500 -0.073 0.000 2.543 370 R HA 0.169 4.511 4.340 0.004 0.000 0.277 370 R C 0.906 177.102 176.300 -0.174 0.000 1.074 370 R CA 0.221 56.234 56.100 -0.144 0.000 1.076 370 R CB 0.514 30.631 30.300 -0.305 0.000 0.993 370 R HN 0.560 nan 8.270 nan 0.000 0.459 371 V N 0.477 120.290 119.914 -0.169 0.000 3.379 371 V HA 0.508 4.630 4.120 0.004 0.000 0.249 371 V C 0.324 176.322 176.094 -0.160 0.000 1.184 371 V CA 0.693 62.902 62.300 -0.152 0.000 1.106 371 V CB 0.131 31.880 31.823 -0.124 0.000 0.826 371 V HN 0.716 nan 8.190 nan 0.000 0.465 372 A N 1.167 123.877 122.820 -0.183 0.000 2.609 372 A HA 0.900 5.222 4.320 0.004 0.000 0.291 372 A C -0.794 176.669 177.584 -0.201 0.000 1.096 372 A CA -0.830 51.108 52.037 -0.165 0.000 0.684 372 A CB 1.563 20.508 19.000 -0.093 0.000 1.282 372 A HN 0.664 nan 8.150 nan 0.000 0.412 373 R N 0.507 120.904 120.500 -0.172 0.000 2.604 373 R HA 0.793 5.135 4.340 0.004 0.000 0.281 373 R C -1.302 175.000 176.300 0.003 0.000 1.020 373 R CA -0.516 55.514 56.100 -0.116 0.000 0.899 373 R CB 1.185 31.271 30.300 -0.358 0.000 1.205 373 R HN 1.172 nan 8.270 nan 0.000 0.450 374 I N -1.913 118.716 120.570 0.097 0.000 3.074 374 I HA 0.639 4.811 4.170 0.004 0.000 0.310 374 I C -2.784 173.433 176.117 0.167 0.000 1.153 374 I CA -3.362 58.005 61.300 0.113 0.000 0.993 374 I CB 2.536 40.598 38.000 0.104 0.000 1.237 374 I HN 0.340 nan 8.210 nan 0.000 0.443 375 P HA 0.116 nan 4.420 nan 0.000 0.266 375 P C 0.557 177.971 177.300 0.191 0.000 1.195 375 P CA 0.165 63.370 63.100 0.177 0.000 0.768 375 P CB 0.762 32.552 31.700 0.149 0.000 0.838 376 G N 2.616 111.521 108.800 0.176 0.000 2.744 376 G HA2 -0.091 3.871 3.960 0.004 0.000 0.211 376 G HA3 -0.091 3.871 3.960 0.004 0.000 0.211 376 G C 0.371 175.318 174.900 0.078 0.000 1.146 376 G CA -0.242 44.945 45.100 0.144 0.000 0.787 376 G HN 0.520 nan 8.290 nan 0.000 0.534 377 R N 0.277 120.825 120.500 0.081 0.000 3.516 377 R HA -0.160 4.182 4.340 0.004 0.000 0.271 377 R C -0.177 176.104 176.300 -0.031 0.000 1.098 377 R CA 0.574 56.700 56.100 0.042 0.000 0.732 377 R CB -1.957 28.393 30.300 0.083 0.000 1.152 377 R HN 0.369 nan 8.270 nan 0.000 0.455 378 D N -2.834 117.528 120.400 -0.065 0.000 2.882 378 D HA -0.215 4.427 4.640 0.004 0.000 0.229 378 D C 0.358 176.533 176.300 -0.208 0.000 1.167 378 D CA 1.676 55.601 54.000 -0.125 0.000 0.759 378 D CB -1.044 39.695 40.800 -0.101 0.000 1.088 378 D HN 0.688 nan 8.370 nan 0.000 0.425 379 A N -0.378 122.249 122.820 -0.320 0.000 2.386 379 A HA 0.502 4.824 4.320 0.004 0.000 0.248 379 A C 1.366 178.500 177.584 -0.750 0.000 1.082 379 A CA -0.032 51.706 52.037 -0.498 0.000 0.789 379 A CB 0.537 19.191 19.000 -0.577 0.000 1.025 379 A HN 0.255 nan 8.150 nan 0.000 0.490 380 L N 0.254 121.213 121.223 -0.440 0.000 2.730 380 L HA 0.203 4.545 4.340 0.004 0.000 0.236 380 L C 0.551 177.530 176.870 0.181 0.000 1.061 380 L CA 0.411 55.163 54.840 -0.146 0.000 0.898 380 L CB 0.450 42.543 42.059 0.057 0.000 1.270 380 L HN 0.621 nan 8.230 nan 0.000 0.500 381 S N 0.136 115.992 115.700 0.260 0.000 2.595 381 S HA 0.811 5.283 4.470 0.004 0.000 0.281 381 S C -0.691 174.182 174.600 0.455 0.000 1.117 381 S CA -0.617 57.826 58.200 0.405 0.000 0.873 381 S CB 2.520 65.822 63.200 0.169 0.000 1.108 381 S HN 0.171 nan 8.310 nan 0.000 0.477 382 M N -0.059 119.708 119.600 0.277 0.000 2.755 382 M HA 0.861 5.344 4.480 0.004 0.000 0.273 382 M C -1.029 175.319 176.300 0.078 0.000 1.278 382 M CA -0.524 54.864 55.300 0.146 0.000 0.819 382 M CB 2.030 34.605 32.600 -0.042 0.000 1.694 382 M HN 0.530 nan 8.290 nan 0.000 0.460 383 T N 0.484 115.081 114.554 0.071 0.000 2.840 383 T HA 0.668 5.021 4.350 0.004 0.000 0.317 383 T C -2.008 172.789 174.700 0.161 0.000 1.401 383 T CA -0.657 61.507 62.100 0.107 0.000 1.028 383 T CB 1.673 70.617 68.868 0.127 0.000 1.317 383 T HN 0.629 nan 8.240 nan 0.000 0.495 384 I N 2.884 123.543 120.570 0.150 0.000 2.474 384 I HA 0.438 4.610 4.170 0.004 0.000 0.294 384 I C -0.342 175.773 176.117 -0.003 0.000 1.005 384 I CA -0.678 60.664 61.300 0.071 0.000 1.113 384 I CB 1.691 39.692 38.000 0.002 0.000 1.289 384 I HN 0.774 nan 8.210 nan 0.000 0.436 385 D N 4.241 124.455 120.400 -0.311 0.000 2.349 385 D HA 0.238 4.880 4.640 0.004 0.000 0.232 385 D C 0.886 177.017 176.300 -0.281 0.000 1.071 385 D CA -0.326 53.323 54.000 -0.586 0.000 0.832 385 D CB 1.369 41.292 40.800 -1.460 0.000 1.086 385 D HN 0.271 nan 8.370 nan 0.000 0.504 386 Q N 2.075 121.774 119.800 -0.170 0.000 2.046 386 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 386 Q C 1.471 177.417 176.000 -0.089 0.000 0.975 386 Q CA 1.458 57.196 55.803 -0.108 0.000 0.836 386 Q CB -0.118 28.555 28.738 -0.107 0.000 0.896 386 Q HN 0.706 nan 8.270 nan 0.000 0.428 387 Q N 0.038 119.776 119.800 -0.104 0.000 2.230 387 Q HA -0.044 4.298 4.340 0.004 0.000 0.202 387 Q C 1.414 177.385 176.000 -0.047 0.000 0.963 387 Q CA 0.738 56.504 55.803 -0.062 0.000 0.866 387 Q CB 0.154 28.863 28.738 -0.048 0.000 0.931 387 Q HN 0.086 nan 8.270 nan 0.000 0.452 388 R N 0.406 120.848 120.500 -0.096 0.000 2.362 388 R HA 0.113 4.455 4.340 0.004 0.000 0.227 388 R C -0.474 175.796 176.300 -0.050 0.000 0.905 388 R CA -0.061 56.002 56.100 -0.061 0.000 1.067 388 R CB 0.293 30.551 30.300 -0.071 0.000 1.078 388 R HN 0.147 nan 8.270 nan 0.000 0.516 389 N N 0.868 119.548 118.700 -0.035 0.000 2.708 389 N HA -0.199 4.543 4.740 0.004 0.000 0.255 389 N C -1.195 174.287 175.510 -0.047 0.000 1.046 389 N CA 0.931 53.997 53.050 0.027 0.000 0.715 389 N CB -1.112 37.413 38.487 0.064 0.000 0.895 389 N HN 0.226 nan 8.380 nan 0.000 0.545 390 L N -0.179 120.975 121.223 -0.115 0.000 2.354 390 L HA 0.657 4.999 4.340 0.004 0.000 0.264 390 L C 0.255 177.102 176.870 -0.039 0.000 1.008 390 L CA -0.649 54.145 54.840 -0.077 0.000 0.819 390 L CB 2.274 44.259 42.059 -0.123 0.000 1.339 390 L HN 0.163 nan 8.230 nan 0.000 0.420 391 M N 3.145 122.767 119.600 0.036 0.000 2.326 391 M HA 0.578 5.060 4.480 0.004 0.000 0.306 391 M C -1.893 174.525 176.300 0.196 0.000 1.054 391 M CA -0.468 54.858 55.300 0.043 0.000 0.922 391 M CB 1.824 34.299 32.600 -0.209 0.000 1.632 391 M HN 0.470 nan 8.290 nan 0.000 0.436 392 L N 3.794 125.120 121.223 0.171 0.000 2.322 392 L HA 0.695 5.037 4.340 0.004 0.000 0.279 392 L C -0.347 176.622 176.870 0.165 0.000 1.036 392 L CA -0.613 54.293 54.840 0.111 0.000 0.807 392 L CB 2.037 44.036 42.059 -0.100 0.000 1.226 392 L HN 0.728 nan 8.230 nan 0.000 0.433 393 T N 2.662 117.355 114.554 0.230 0.000 2.916 393 T HA 0.723 5.075 4.350 0.004 0.000 0.292 393 T C -1.247 173.537 174.700 0.140 0.000 1.055 393 T CA -0.548 61.718 62.100 0.278 0.000 1.009 393 T CB 2.420 71.549 68.868 0.436 0.000 1.118 393 T HN 0.315 nan 8.240 nan 0.000 0.497 394 L N 2.351 123.635 121.223 0.103 0.000 2.505 394 L HA 0.552 4.894 4.340 0.004 0.000 0.266 394 L C -0.734 176.112 176.870 -0.041 0.000 0.954 394 L CA -0.491 54.356 54.840 0.012 0.000 0.852 394 L CB 1.842 43.904 42.059 0.004 0.000 1.282 394 L HN 0.693 nan 8.230 nan 0.000 0.403 395 D N 2.021 122.382 120.400 -0.065 0.000 2.368 395 D HA 0.409 5.051 4.640 0.004 0.000 0.218 395 D C 1.103 177.348 176.300 -0.093 0.000 1.112 395 D CA 0.475 54.418 54.000 -0.096 0.000 0.834 395 D CB 0.737 41.483 40.800 -0.090 0.000 0.953 395 D HN 0.947 nan 8.370 nan 0.000 0.505 396 G N -0.846 107.900 108.800 -0.089 0.000 2.313 396 G HA2 -0.193 3.769 3.960 0.004 0.000 0.215 396 G HA3 -0.193 3.769 3.960 0.004 0.000 0.215 396 G C 1.063 175.920 174.900 -0.071 0.000 1.023 396 G CA 0.088 45.128 45.100 -0.100 0.000 0.626 396 G HN 0.759 nan 8.290 nan 0.000 0.503 397 G N -0.282 108.483 108.800 -0.059 0.000 2.775 397 G HA2 0.362 4.325 3.960 0.004 0.000 0.198 397 G HA3 0.362 4.325 3.960 0.004 0.000 0.198 397 G C 0.198 175.069 174.900 -0.049 0.000 1.121 397 G CA 0.686 45.762 45.100 -0.040 0.000 0.686 397 G HN 0.485 nan 8.290 nan 0.000 0.782 398 N N 0.274 118.937 118.700 -0.063 0.000 2.272 398 N HA 0.559 5.301 4.740 0.004 0.000 0.305 398 N C -1.384 174.076 175.510 -0.082 0.000 1.103 398 N CA -0.259 52.743 53.050 -0.080 0.000 0.791 398 N CB 3.020 41.468 38.487 -0.066 0.000 1.356 398 N HN -0.108 nan 8.380 nan 0.000 0.486 399 V N 2.107 121.952 119.914 -0.114 0.000 2.384 399 V HA 0.329 4.451 4.120 0.004 0.000 0.287 399 V C -0.223 175.821 176.094 -0.083 0.000 1.020 399 V CA -0.895 61.345 62.300 -0.099 0.000 0.850 399 V CB 1.221 32.950 31.823 -0.156 0.000 0.987 399 V HN 0.537 nan 8.190 nan 0.000 0.436 400 N N 3.363 122.042 118.700 -0.035 0.000 2.456 400 N HA 0.513 5.256 4.740 0.004 0.000 0.288 400 N C -0.832 174.633 175.510 -0.076 0.000 1.059 400 N CA -0.333 52.665 53.050 -0.087 0.000 0.946 400 N CB 2.525 40.984 38.487 -0.046 0.000 1.150 400 N HN 0.371 nan 8.380 nan 0.000 0.479 401 V N 3.098 122.912 119.914 -0.166 0.000 2.384 401 V HA 0.364 4.487 4.120 0.004 0.000 0.287 401 V C -0.906 175.091 176.094 -0.161 0.000 1.020 401 V CA -0.610 61.654 62.300 -0.060 0.000 0.850 401 V CB 0.113 31.953 31.823 0.029 0.000 0.987 401 V HN 0.505 nan 8.190 nan 0.000 0.436 402 Y N 1.690 122.007 120.300 0.028 0.000 2.429 402 Y HA 0.475 5.027 4.550 0.004 0.000 0.342 402 Y C 0.138 176.036 175.900 -0.004 0.000 1.004 402 Y CA -0.979 57.129 58.100 0.014 0.000 1.075 402 Y CB 1.636 40.095 38.460 -0.003 0.000 1.214 402 Y HN 0.644 nan 8.280 nan 0.000 0.455 403 D N 3.764 124.260 120.400 0.161 0.000 2.316 403 D HA 0.175 4.818 4.640 0.004 0.000 0.245 403 D C 0.129 176.461 176.300 0.054 0.000 1.171 403 D CA -0.169 53.881 54.000 0.083 0.000 0.856 403 D CB 0.565 41.407 40.800 0.069 0.000 1.090 403 D HN 0.584 nan 8.370 nan 0.000 0.476 404 I N 1.042 121.596 120.570 -0.025 0.000 3.654 404 I HA 0.201 4.373 4.170 0.004 0.000 0.337 404 I C 0.950 176.963 176.117 -0.172 0.000 1.568 404 I CA -0.471 60.770 61.300 -0.098 0.000 1.115 404 I CB 0.212 38.073 38.000 -0.231 0.000 1.300 404 I HN 0.193 nan 8.210 nan 0.000 0.471 405 S N 0.044 115.695 115.700 -0.082 0.000 2.481 405 S HA -0.044 4.428 4.470 0.004 0.000 0.231 405 S C 0.956 175.520 174.600 -0.060 0.000 0.996 405 S CA 0.275 58.437 58.200 -0.065 0.000 0.942 405 S CB -0.343 62.857 63.200 -0.000 0.000 0.768 405 S HN 0.756 nan 8.310 nan 0.000 0.520 406 Q N 0.213 119.985 119.800 -0.046 0.000 2.416 406 Q HA 0.519 4.861 4.340 0.004 0.000 0.279 406 Q C -2.859 173.125 176.000 -0.026 0.000 1.101 406 Q CA -2.210 53.577 55.803 -0.028 0.000 0.830 406 Q CB 0.680 29.415 28.738 -0.005 0.000 1.402 406 Q HN -0.036 nan 8.270 nan 0.000 0.445 407 P HA -0.153 nan 4.420 nan 0.000 0.216 407 P C -0.173 177.127 177.300 -0.000 0.000 1.150 407 P CA 1.501 64.586 63.100 -0.025 0.000 0.843 407 P CB 0.278 31.953 31.700 -0.041 0.000 0.787 408 E N 0.396 120.601 120.200 0.008 0.000 2.152 408 E HA 0.169 4.521 4.350 0.004 0.000 0.285 408 E C -2.289 174.348 176.600 0.062 0.000 1.043 408 E CA -2.800 53.617 56.400 0.029 0.000 0.839 408 E CB 0.448 30.160 29.700 0.021 0.000 1.069 408 E HN 0.030 nan 8.360 nan 0.000 0.399 409 P HA 0.028 nan 4.420 nan 0.000 0.268 409 P C -1.192 176.228 177.300 0.200 0.000 1.205 409 P CA -0.053 63.116 63.100 0.114 0.000 0.771 409 P CB 0.506 32.203 31.700 -0.006 0.000 0.858 410 K N 3.287 123.823 120.400 0.226 0.000 2.358 410 K HA 0.399 4.721 4.320 0.004 0.000 0.260 410 K C -1.288 175.421 176.600 0.181 0.000 0.956 410 K CA -0.962 55.439 56.287 0.189 0.000 0.834 410 K CB 0.289 32.847 32.500 0.097 0.000 1.102 410 K HN 0.226 nan 8.250 nan 0.000 0.431 411 L N 6.310 127.578 121.223 0.074 0.000 2.418 411 L HA 0.203 4.545 4.340 0.004 0.000 0.274 411 L C 0.041 176.823 176.870 -0.147 0.000 1.135 411 L CA 0.572 55.246 54.840 -0.276 0.000 0.870 411 L CB 0.155 42.041 42.059 -0.288 0.000 1.154 411 L HN 0.901 nan 8.230 nan 0.000 0.462 412 L N 4.941 126.070 121.223 -0.157 0.000 2.221 412 L HA 0.267 4.610 4.340 0.004 0.000 0.202 412 L C 0.832 177.664 176.870 -0.064 0.000 1.074 412 L CA 0.239 55.044 54.840 -0.058 0.000 0.795 412 L CB -0.254 41.807 42.059 0.003 0.000 0.960 412 L HN 0.777 nan 8.230 nan 0.000 0.458 413 R N -1.658 118.780 120.500 -0.103 0.000 2.774 413 R HA 0.414 4.756 4.340 0.004 0.000 0.279 413 R C -1.550 174.683 176.300 -0.111 0.000 1.022 413 R CA -0.726 55.326 56.100 -0.081 0.000 0.855 413 R CB 1.214 31.494 30.300 -0.033 0.000 1.279 413 R HN -0.319 nan 8.270 nan 0.000 0.485 414 T N 1.617 116.119 114.554 -0.087 0.000 2.848 414 T HA 0.489 4.842 4.350 0.004 0.000 0.285 414 T C -0.260 174.390 174.700 -0.082 0.000 0.995 414 T CA -0.633 61.412 62.100 -0.091 0.000 0.970 414 T CB 1.045 69.865 68.868 -0.081 0.000 0.976 414 T HN 0.378 nan 8.240 nan 0.000 0.441 415 I N 3.563 124.065 120.570 -0.114 0.000 2.291 415 I HA 0.227 4.399 4.170 0.004 0.000 0.290 415 I C 0.483 176.507 176.117 -0.154 0.000 1.050 415 I CA -0.670 60.537 61.300 -0.155 0.000 1.245 415 I CB 0.619 38.448 38.000 -0.285 0.000 1.405 415 I HN 0.416 nan 8.210 nan 0.000 0.478 416 E N 4.915 125.058 120.200 -0.096 0.000 2.313 416 E HA 0.230 4.583 4.350 0.004 0.000 0.276 416 E C 0.923 177.487 176.600 -0.060 0.000 1.031 416 E CA -0.019 56.339 56.400 -0.070 0.000 0.857 416 E CB 1.408 31.083 29.700 -0.042 0.000 1.040 416 E HN 0.874 nan 8.360 nan 0.000 0.408 417 G N 2.469 111.241 108.800 -0.046 0.000 2.246 417 G HA2 -0.328 3.634 3.960 0.004 0.000 0.273 417 G HA3 -0.328 3.634 3.960 0.004 0.000 0.273 417 G C 0.912 175.829 174.900 0.028 0.000 1.055 417 G CA 0.434 45.529 45.100 -0.008 0.000 0.851 417 G HN 0.612 nan 8.290 nan 0.000 0.500 418 A N -1.382 121.407 122.820 -0.051 0.000 2.067 418 A HA 0.653 4.975 4.320 0.004 0.000 0.219 418 A C 1.539 179.297 177.584 0.290 0.000 1.158 418 A CA 2.125 54.135 52.037 -0.045 0.000 0.661 418 A CB 0.035 18.801 19.000 -0.390 0.000 0.801 418 A HN 2.389 nan 8.150 nan 0.000 0.452 419 A N -1.860 121.066 122.820 0.176 0.000 2.610 419 A HA 0.610 4.932 4.320 0.004 0.000 0.291 419 A C 0.108 177.750 177.584 0.098 0.000 1.086 419 A CA -0.104 52.053 52.037 0.202 0.000 0.677 419 A CB 0.257 19.312 19.000 0.092 0.000 1.278 419 A HN 0.086 nan 8.150 nan 0.000 0.414 420 E N -0.240 120.013 120.200 0.088 0.000 2.140 420 E HA 0.315 4.667 4.350 0.004 0.000 0.191 420 E C 0.517 177.121 176.600 0.007 0.000 0.973 420 E CA 1.003 57.431 56.400 0.047 0.000 0.829 420 E CB 0.364 30.105 29.700 0.068 0.000 0.781 420 E HN 0.854 nan 8.360 nan 0.000 0.466 421 A N 1.249 124.061 122.820 -0.013 0.000 3.158 421 A HA 0.284 4.606 4.320 0.004 0.000 0.302 421 A C -0.779 176.746 177.584 -0.099 0.000 1.162 421 A CA -0.424 51.579 52.037 -0.057 0.000 0.824 421 A CB 0.999 19.985 19.000 -0.023 0.000 1.322 421 A HN -0.001 nan 8.150 nan 0.000 0.510 422 S N 0.972 116.608 115.700 -0.107 0.000 2.454 422 S HA 0.709 5.181 4.470 0.004 0.000 0.306 422 S C 0.159 174.658 174.600 -0.168 0.000 1.100 422 S CA -0.477 57.646 58.200 -0.129 0.000 1.087 422 S CB 0.670 63.820 63.200 -0.083 0.000 1.019 422 S HN 0.571 nan 8.310 nan 0.000 0.480 423 L N 3.908 125.000 121.223 -0.218 0.000 3.066 423 L HA 0.470 4.813 4.340 0.004 0.000 0.265 423 L C 0.272 177.054 176.870 -0.147 0.000 1.232 423 L CA -0.025 54.670 54.840 -0.241 0.000 1.031 423 L CB 0.299 42.071 42.059 -0.479 0.000 1.379 423 L HN 0.613 nan 8.230 nan 0.000 0.563 424 Q N 0.958 120.696 119.800 -0.103 0.000 2.281 424 Q HA 0.494 4.836 4.340 0.004 0.000 0.263 424 Q C -2.038 173.948 176.000 -0.024 0.000 0.989 424 Q CA -0.193 55.582 55.803 -0.046 0.000 0.852 424 Q CB 3.670 32.376 28.738 -0.052 0.000 1.337 424 Q HN -0.055 nan 8.270 nan 0.000 0.418 425 V N 3.552 123.463 119.914 -0.005 0.000 2.876 425 V HA 0.633 4.756 4.120 0.004 0.000 0.312 425 V C -1.710 174.378 176.094 -0.009 0.000 1.085 425 V CA -0.138 62.150 62.300 -0.019 0.000 0.945 425 V CB 2.413 34.194 31.823 -0.069 0.000 1.017 425 V HN 0.921 nan 8.190 nan 0.000 0.428 426 Q N 4.065 123.872 119.800 0.011 0.000 2.345 426 Q HA 0.511 4.853 4.340 0.004 0.000 0.275 426 Q C -1.703 174.352 176.000 0.090 0.000 1.063 426 Q CA -0.478 55.367 55.803 0.071 0.000 0.819 426 Q CB 3.043 31.846 28.738 0.110 0.000 1.356 426 Q HN 0.704 nan 8.270 nan 0.000 0.418 427 F N 0.817 120.849 119.950 0.136 0.000 2.389 427 F HA 0.121 4.650 4.527 0.004 0.000 0.337 427 F C 1.004 176.959 175.800 0.259 0.000 1.112 427 F CA -0.237 57.868 58.000 0.175 0.000 1.192 427 F CB 0.615 39.661 39.000 0.078 0.000 1.185 427 F HN 0.447 nan 8.300 nan 0.000 0.552 428 H N 3.716 123.095 119.070 0.515 0.000 3.004 428 H HA 0.084 4.642 4.556 0.003 0.000 0.316 428 H C -2.242 173.231 175.328 0.242 0.000 1.014 428 H CA -1.381 54.907 56.048 0.400 0.000 1.454 428 H CB 0.785 30.787 29.762 0.400 0.000 1.472 428 H HN 0.211 nan 8.280 nan 0.000 0.571 429 P HA -0.060 nan 4.420 nan 0.000 0.271 429 P C 0.592 178.019 177.300 0.212 0.000 1.216 429 P CA 0.092 63.277 63.100 0.143 0.000 0.771 429 P CB 0.781 32.495 31.700 0.024 0.000 0.864 430 V N -0.107 119.881 119.914 0.123 0.000 3.548 430 V HA 0.324 4.446 4.120 0.004 0.000 0.279 430 V C 1.609 177.734 176.094 0.053 0.000 1.446 430 V CA 1.171 63.529 62.300 0.096 0.000 1.023 430 V CB -0.308 31.561 31.823 0.075 0.000 0.820 430 V HN 0.510 nan 8.190 nan 0.000 0.438 431 G N 0.678 109.501 108.800 0.037 0.000 2.650 431 G HA2 0.406 4.368 3.960 0.004 0.000 0.214 431 G HA3 0.406 4.368 3.960 0.004 0.000 0.214 431 G C 1.058 175.972 174.900 0.023 0.000 1.136 431 G CA 0.695 45.807 45.100 0.021 0.000 0.789 431 G HN 1.477 nan 8.290 nan 0.000 0.536 432 G N 0.000 108.818 108.800 0.030 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 432 G CA 0.000 45.115 45.100 0.026 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925