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 2iuv_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.006 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.574 120.779 120.200 0.007 0.000 2.277 74 E HA 0.569 4.868 4.350 -0.085 0.000 0.266 74 E C -1.514 175.093 176.600 0.013 0.000 0.901 74 E CA -1.055 55.350 56.400 0.009 0.000 0.782 74 E CB 3.272 32.976 29.700 0.006 0.000 1.228 74 E HN -0.038 nan 8.360 nan 0.000 0.424 75 V N 2.513 122.439 119.914 0.019 0.000 2.623 75 V HA 0.188 4.257 4.120 -0.085 0.000 0.304 75 V C -0.919 175.196 176.094 0.035 0.000 1.054 75 V CA -0.866 61.449 62.300 0.024 0.000 0.882 75 V CB 1.774 33.612 31.823 0.025 0.000 1.002 75 V HN 0.516 nan 8.190 nan 0.000 0.424 76 L N 5.680 126.924 121.223 0.036 0.000 2.360 76 L HA 0.633 4.922 4.340 -0.085 0.000 0.276 76 L C 0.552 177.465 176.870 0.072 0.000 1.121 76 L CA 0.949 55.819 54.840 0.050 0.000 0.845 76 L CB 1.030 43.113 42.059 0.040 0.000 1.143 76 L HN 0.953 nan 8.230 nan 0.000 0.452 77 T N 1.870 116.499 114.554 0.126 0.000 2.912 77 T HA 0.909 5.208 4.350 -0.085 0.000 0.288 77 T C 0.112 174.938 174.700 0.210 0.000 1.030 77 T CA -0.265 61.931 62.100 0.160 0.000 1.020 77 T CB 1.648 70.646 68.868 0.218 0.000 1.056 77 T HN 0.755 nan 8.240 nan 0.000 0.480 78 G N -1.158 107.676 108.800 0.056 0.000 2.971 78 G HA2 0.600 4.509 3.960 -0.085 0.000 0.235 78 G HA3 0.600 4.509 3.960 -0.085 0.000 0.235 78 G C 0.774 175.488 174.900 -0.311 0.000 1.351 78 G CA -0.588 44.517 45.100 0.008 0.000 1.039 78 G HN 1.949 nan 8.290 nan 0.000 0.563 79 G N -1.470 107.217 108.800 -0.188 0.000 2.136 79 G HA2 -0.211 3.698 3.960 -0.085 0.000 0.242 79 G HA3 -0.211 3.698 3.960 -0.085 0.000 0.242 79 G C 0.308 175.052 174.900 -0.260 0.000 0.989 79 G CA 0.463 45.438 45.100 -0.209 0.000 0.682 79 G HN 0.779 nan 8.290 nan 0.000 0.522 80 H N 0.255 119.346 119.070 0.035 0.000 2.505 80 H HA 0.615 5.120 4.556 -0.085 0.000 0.355 80 H C 0.393 175.741 175.328 0.034 0.000 1.179 80 H CA 0.445 56.510 56.048 0.029 0.000 1.343 80 H CB 1.531 31.307 29.762 0.024 0.000 1.501 80 H HN 0.208 nan 8.280 nan 0.000 0.569 81 S N 0.309 116.106 115.700 0.161 0.000 2.722 81 S HA 0.216 4.635 4.470 -0.085 0.000 0.292 81 S C 0.138 174.783 174.600 0.074 0.000 1.135 81 S CA -0.881 57.379 58.200 0.099 0.000 1.003 81 S CB 1.656 64.897 63.200 0.069 0.000 1.067 81 S HN 0.293 nan 8.310 nan 0.000 0.546 82 V N 3.028 122.969 119.914 0.046 0.000 2.694 82 V HA -0.022 4.047 4.120 -0.085 0.000 0.306 82 V C 1.641 177.729 176.094 -0.010 0.000 1.054 82 V CA 0.773 63.076 62.300 0.004 0.000 1.161 82 V CB 0.843 32.661 31.823 -0.009 0.000 0.916 82 V HN 1.132 nan 8.190 nan 0.000 0.490 83 S N 3.602 119.284 115.700 -0.030 0.000 2.414 83 S HA 0.116 4.535 4.470 -0.085 0.000 0.227 83 S C 0.899 175.474 174.600 -0.040 0.000 1.022 83 S CA 0.455 58.636 58.200 -0.032 0.000 0.958 83 S CB 0.004 63.179 63.200 -0.041 0.000 0.797 83 S HN 1.079 nan 8.310 nan 0.000 0.493 84 A N 2.965 125.751 122.820 -0.056 0.000 2.293 84 A HA 0.719 4.988 4.320 -0.085 0.000 0.302 84 A C -2.577 174.968 177.584 -0.065 0.000 1.119 84 A CA -2.125 49.873 52.037 -0.064 0.000 0.823 84 A CB 0.129 19.080 19.000 -0.082 0.000 1.097 84 A HN 0.315 nan 8.150 nan 0.000 0.491 85 P HA 0.082 nan 4.420 nan 0.000 0.269 85 P C 0.293 177.535 177.300 -0.097 0.000 1.215 85 P CA -0.016 63.045 63.100 -0.065 0.000 0.780 85 P CB 0.463 32.135 31.700 -0.046 0.000 0.898 86 Q N 1.050 120.755 119.800 -0.157 0.000 2.152 86 Q HA -0.218 4.071 4.340 -0.085 0.000 0.206 86 Q C 1.726 177.627 176.000 -0.166 0.000 0.985 86 Q CA 1.566 57.157 55.803 -0.354 0.000 0.863 86 Q CB -0.158 28.243 28.738 -0.561 0.000 0.904 86 Q HN 0.615 nan 8.270 nan 0.000 0.422 87 E N 0.278 120.460 120.200 -0.031 0.000 2.401 87 E HA -0.166 4.133 4.350 -0.085 0.000 0.199 87 E C 0.661 177.381 176.600 0.199 0.000 1.023 87 E CA 0.863 57.322 56.400 0.098 0.000 0.859 87 E CB -0.155 29.589 29.700 0.074 0.000 0.780 87 E HN 0.312 nan 8.360 nan 0.000 0.523 88 N N 0.549 119.296 118.700 0.077 0.000 2.280 88 N HA 0.078 4.767 4.740 -0.085 0.000 0.192 88 N C -0.176 175.416 175.510 0.136 0.000 1.109 88 N CA 0.069 53.112 53.050 -0.012 0.000 0.855 88 N CB 0.401 38.792 38.487 -0.160 0.000 0.974 88 N HN 0.129 nan 8.380 nan 0.000 0.482 89 R N 0.762 121.371 120.500 0.182 0.000 2.428 89 R HA 0.527 4.816 4.340 -0.085 0.000 0.294 89 R C 0.101 176.458 176.300 0.096 0.000 1.000 89 R CA -0.491 55.641 56.100 0.054 0.000 0.960 89 R CB 1.574 31.846 30.300 -0.046 0.000 1.076 89 R HN 0.117 nan 8.270 nan 0.000 0.475 90 I N -1.552 118.930 120.570 -0.146 0.000 3.002 90 I HA 0.522 4.641 4.170 -0.085 0.000 0.310 90 I C -1.358 174.455 176.117 -0.508 0.000 1.087 90 I CA -1.313 59.852 61.300 -0.225 0.000 1.017 90 I CB 2.011 39.877 38.000 -0.223 0.000 1.226 90 I HN 0.430 nan 8.210 nan 0.000 0.443 91 Y N 3.013 123.316 120.300 0.005 0.000 2.332 91 Y HA 0.577 5.076 4.550 -0.085 0.000 0.326 91 Y C -0.497 175.406 175.900 0.004 0.000 0.978 91 Y CA -0.915 57.194 58.100 0.016 0.000 1.205 91 Y CB 2.068 40.526 38.460 -0.004 0.000 1.131 91 Y HN 0.268 nan 8.280 nan 0.000 0.462 92 V N 5.277 125.269 119.914 0.129 0.000 2.328 92 V HA 0.230 4.299 4.120 -0.085 0.000 0.278 92 V C -0.043 176.065 176.094 0.024 0.000 1.021 92 V CA -0.724 61.625 62.300 0.082 0.000 0.838 92 V CB 1.101 33.005 31.823 0.135 0.000 0.999 92 V HN 0.706 nan 8.190 nan 0.000 0.447 93 M N 4.894 124.480 119.600 -0.024 0.000 2.264 93 M HA 0.319 4.748 4.480 -0.085 0.000 0.340 93 M C -0.330 175.886 176.300 -0.139 0.000 1.420 93 M CA -0.142 55.104 55.300 -0.090 0.000 1.254 93 M CB 0.041 32.585 32.600 -0.094 0.000 1.575 93 M HN 0.564 nan 8.290 nan 0.000 0.452 94 D N 2.381 122.659 120.400 -0.203 0.000 2.380 94 D HA 0.162 4.751 4.640 -0.085 0.000 0.230 94 D C 0.871 177.078 176.300 -0.156 0.000 1.154 94 D CA 0.172 54.060 54.000 -0.187 0.000 0.859 94 D CB 0.978 41.605 40.800 -0.289 0.000 1.045 94 D HN 0.750 nan 8.370 nan 0.000 0.495 95 S N 2.177 117.800 115.700 -0.128 0.000 2.419 95 S HA -0.141 4.278 4.470 -0.085 0.000 0.233 95 S C 1.155 175.723 174.600 -0.053 0.000 1.016 95 S CA 0.474 58.610 58.200 -0.107 0.000 0.974 95 S CB -0.474 62.680 63.200 -0.076 0.000 0.786 95 S HN 0.514 nan 8.310 nan 0.000 0.492 96 V N 1.599 121.502 119.914 -0.018 0.000 5.830 96 V HA -0.241 3.828 4.120 -0.085 0.000 0.274 96 V C 0.828 176.942 176.094 0.033 0.000 0.632 96 V CA 0.985 63.302 62.300 0.029 0.000 0.594 96 V CB -3.002 28.846 31.823 0.041 0.000 0.249 96 V HN 0.600 nan 8.190 nan 0.000 0.697 97 F N 0.715 120.604 119.950 -0.102 0.000 2.154 97 F HA -0.212 4.264 4.527 -0.084 0.000 0.301 97 F C 2.116 177.839 175.800 -0.128 0.000 1.087 97 F CA 2.505 60.436 58.000 -0.116 0.000 1.274 97 F CB 0.056 38.987 39.000 -0.115 0.000 1.009 97 F HN 0.340 nan 8.300 nan 0.000 0.485 98 M N -1.078 118.467 119.600 -0.091 0.000 2.358 98 M HA -0.150 4.279 4.480 -0.085 0.000 0.264 98 M C 0.131 175.968 176.300 -0.773 0.000 1.064 98 M CA 1.533 56.616 55.300 -0.362 0.000 1.093 98 M CB -0.933 31.495 32.600 -0.287 0.000 1.401 98 M HN 0.135 nan 8.290 nan 0.000 0.440 99 H N -0.520 118.510 119.070 -0.067 0.000 2.597 99 H HA 0.188 4.693 4.556 -0.085 0.000 0.225 99 H C 0.594 175.890 175.328 -0.054 0.000 1.422 99 H CA -0.421 55.597 56.048 -0.049 0.000 1.335 99 H CB 0.282 30.035 29.762 -0.015 0.000 1.783 99 H HN 0.092 nan 8.280 nan 0.000 0.513 100 L N 2.009 123.192 121.223 -0.067 0.000 2.456 100 L HA -0.072 4.217 4.340 -0.085 0.000 0.224 100 L C 2.205 179.065 176.870 -0.017 0.000 1.148 100 L CA 1.706 56.463 54.840 -0.138 0.000 0.825 100 L CB -0.315 41.539 42.059 -0.341 0.000 0.937 100 L HN 0.424 nan 8.230 nan 0.000 0.450 101 T N -4.239 110.416 114.554 0.169 0.000 3.118 101 T HA -0.073 4.226 4.350 -0.085 0.000 0.260 101 T C 1.193 175.959 174.700 0.111 0.000 1.139 101 T CA 0.690 62.926 62.100 0.227 0.000 1.085 101 T CB -0.274 68.716 68.868 0.203 0.000 0.934 101 T HN 0.489 nan 8.240 nan 0.000 0.518 102 E N 1.984 122.227 120.200 0.073 0.000 3.167 102 E HA 0.228 4.527 4.350 -0.085 0.000 0.210 102 E C -0.117 176.491 176.600 0.013 0.000 1.004 102 E CA -0.378 56.052 56.400 0.049 0.000 1.256 102 E CB 0.439 30.174 29.700 0.058 0.000 1.193 102 E HN 0.627 nan 8.360 nan 0.000 0.448 103 S N 1.278 116.958 115.700 -0.034 0.000 2.576 103 S HA 0.242 4.661 4.470 -0.085 0.000 0.272 103 S C 0.216 174.764 174.600 -0.088 0.000 1.352 103 S CA -0.439 57.711 58.200 -0.083 0.000 1.021 103 S CB 1.081 64.199 63.200 -0.136 0.000 0.887 103 S HN 0.406 nan 8.310 nan 0.000 0.542 104 R N -0.370 120.045 120.500 -0.142 0.000 2.712 104 R HA 0.482 4.771 4.340 -0.085 0.000 0.272 104 R C -2.242 173.916 176.300 -0.236 0.000 1.032 104 R CA -0.900 55.105 56.100 -0.158 0.000 0.874 104 R CB 0.451 30.696 30.300 -0.092 0.000 1.256 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 V N 2.477 122.288 119.914 -0.172 0.000 2.407 105 V HA 0.360 4.429 4.120 -0.085 0.000 0.278 105 V C -0.279 175.803 176.094 -0.019 0.000 1.037 105 V CA -0.685 61.550 62.300 -0.107 0.000 0.900 105 V CB 0.980 32.782 31.823 -0.034 0.000 0.983 105 V HN 0.570 nan 8.190 nan 0.000 0.459 106 H N 3.135 122.241 119.070 0.059 0.000 2.488 106 H HA 0.508 5.013 4.556 -0.085 0.000 0.322 106 H C -0.406 174.849 175.328 -0.121 0.000 1.078 106 H CA -0.655 55.401 56.048 0.013 0.000 1.260 106 H CB 1.810 31.745 29.762 0.288 0.000 1.425 106 H HN 0.402 nan 8.280 nan 0.000 0.471 107 V N 5.362 125.081 119.914 -0.325 0.000 2.394 107 V HA 0.237 4.306 4.120 -0.085 0.000 0.282 107 V C -0.455 175.278 176.094 -0.602 0.000 1.031 107 V CA -0.552 61.479 62.300 -0.448 0.000 0.881 107 V CB 0.216 31.791 31.823 -0.415 0.000 0.982 107 V HN 0.610 nan 8.190 nan 0.000 0.451 108 Y N 1.360 121.456 120.300 -0.339 0.000 2.570 108 Y HA 0.442 4.941 4.550 -0.085 0.000 0.345 108 Y C 0.068 175.870 175.900 -0.163 0.000 1.014 108 Y CA -0.905 57.072 58.100 -0.206 0.000 1.063 108 Y CB 1.900 40.301 38.460 -0.098 0.000 1.272 108 Y HN 0.559 nan 8.280 nan 0.000 0.477 109 D N 1.516 121.957 120.400 0.068 0.000 2.347 109 D HA 0.017 4.606 4.640 -0.085 0.000 0.235 109 D C 0.328 176.643 176.300 0.025 0.000 1.149 109 D CA -0.262 53.733 54.000 -0.009 0.000 0.850 109 D CB 0.644 41.407 40.800 -0.062 0.000 1.061 109 D HN 0.621 nan 8.370 nan 0.000 0.487 110 Y N 1.834 122.155 120.300 0.035 0.000 2.497 110 Y HA -0.080 4.420 4.550 -0.084 0.000 0.292 110 Y C 1.961 177.882 175.900 0.035 0.000 1.137 110 Y CA 1.279 59.393 58.100 0.024 0.000 1.285 110 Y CB -0.728 37.757 38.460 0.042 0.000 0.991 110 Y HN 0.291 nan 8.280 nan 0.000 0.556 111 T N -1.586 112.676 114.554 -0.486 0.000 3.023 111 T HA -0.073 4.226 4.350 -0.085 0.000 0.266 111 T C 1.015 175.648 174.700 -0.111 0.000 1.093 111 T CA 1.085 62.992 62.100 -0.321 0.000 1.129 111 T CB -0.444 68.192 68.868 -0.388 0.000 0.899 111 T HN 0.632 nan 8.240 nan 0.000 0.491 112 N N -0.440 118.215 118.700 -0.074 0.000 2.036 112 N HA 0.236 4.925 4.740 -0.085 0.000 0.228 112 N C 1.285 176.806 175.510 0.019 0.000 1.368 112 N CA 0.338 53.373 53.050 -0.025 0.000 0.846 112 N CB -0.041 38.427 38.487 -0.033 0.000 1.145 112 N HN 0.519 nan 8.380 nan 0.000 0.502 113 G N 0.898 109.728 108.800 0.051 0.000 2.162 113 G HA2 -0.367 3.543 3.960 -0.085 0.000 0.260 113 G HA3 -0.367 3.543 3.960 -0.085 0.000 0.260 113 G C -0.167 174.888 174.900 0.259 0.000 0.976 113 G CA 0.508 45.678 45.100 0.118 0.000 0.655 113 G HN 0.666 nan 8.290 nan 0.000 0.533 114 K N 0.023 120.523 120.400 0.166 0.000 2.368 114 K HA 0.422 4.691 4.320 -0.085 0.000 0.282 114 K C -0.052 176.590 176.600 0.071 0.000 1.035 114 K CA -0.818 55.543 56.287 0.122 0.000 0.973 114 K CB 0.104 32.620 32.500 0.028 0.000 0.957 114 K HN 0.089 nan 8.250 nan 0.000 0.474 115 F N 5.906 125.724 119.950 -0.220 0.000 2.467 115 F HA 0.096 4.572 4.527 -0.085 0.000 0.362 115 F C 0.430 176.018 175.800 -0.354 0.000 1.090 115 F CA -0.027 57.599 58.000 -0.623 0.000 1.202 115 F CB 0.467 39.137 39.000 -0.550 0.000 1.113 115 F HN 0.534 nan 8.300 nan 0.000 0.541 116 L N 5.066 125.822 121.223 -0.778 0.000 2.575 116 L HA 0.468 4.757 4.340 -0.085 0.000 0.228 116 L C 0.999 177.594 176.870 -0.459 0.000 1.075 116 L CA 0.404 54.975 54.840 -0.447 0.000 0.867 116 L CB -0.221 41.632 42.059 -0.344 0.000 1.097 116 L HN 0.868 nan 8.230 nan 0.000 0.485 117 G N 0.486 108.743 108.800 -0.904 0.000 2.356 117 G HA2 0.334 4.243 3.960 -0.085 0.000 0.288 117 G HA3 0.334 4.243 3.960 -0.085 0.000 0.288 117 G C -1.493 173.112 174.900 -0.491 0.000 1.302 117 G CA -0.343 44.472 45.100 -0.476 0.000 0.887 117 G HN -0.034 nan 8.290 nan 0.000 0.521 118 M N -1.831 117.710 119.600 -0.098 0.000 2.682 118 M HA 0.801 5.230 4.480 -0.085 0.000 0.272 118 M C -1.659 174.623 176.300 -0.031 0.000 1.232 118 M CA -1.124 54.186 55.300 0.017 0.000 0.849 118 M CB 2.196 34.962 32.600 0.276 0.000 1.695 118 M HN 0.704 nan 8.290 nan 0.000 0.481 119 V N 1.873 121.707 119.914 -0.134 0.000 2.483 119 V HA 0.591 4.660 4.120 -0.085 0.000 0.297 119 V C -2.347 173.561 176.094 -0.311 0.000 1.027 119 V CA -1.340 60.707 62.300 -0.421 0.000 0.855 119 V CB 2.021 33.403 31.823 -0.735 0.000 0.995 119 V HN 0.721 nan 8.190 nan 0.000 0.424 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C 0.148 177.407 177.300 -0.067 0.000 1.230 120 P CA 0.044 63.112 63.100 -0.053 0.000 0.776 120 P CB 1.128 32.881 31.700 0.089 0.000 0.888 121 T N -0.946 113.576 114.554 -0.053 0.000 3.460 121 T HA 0.531 4.830 4.350 -0.085 0.000 0.304 121 T C 0.723 175.371 174.700 -0.087 0.000 0.991 121 T CA 0.289 62.352 62.100 -0.062 0.000 0.975 121 T CB -0.463 68.344 68.868 -0.102 0.000 1.196 121 T HN 0.605 nan 8.240 nan 0.000 0.490 122 A N 1.906 124.696 122.820 -0.049 0.000 5.481 122 A HA -0.176 4.093 4.320 -0.085 0.000 0.318 122 A C -0.013 177.558 177.584 -0.020 0.000 1.837 122 A CA 0.890 52.887 52.037 -0.066 0.000 0.717 122 A CB -1.738 17.061 19.000 -0.335 0.000 1.349 122 A HN 1.167 nan 8.150 nan 0.000 0.388 123 F N 2.374 122.229 119.950 -0.158 0.000 2.444 123 F HA 0.489 4.966 4.527 -0.085 0.000 0.360 123 F C 0.938 176.705 175.800 -0.055 0.000 1.106 123 F CA 0.535 58.488 58.000 -0.078 0.000 1.170 123 F CB -0.133 38.843 39.000 -0.040 0.000 1.113 123 F HN 1.013 nan 8.300 nan 0.000 0.521 124 N N 3.704 122.043 118.700 -0.603 0.000 2.696 124 N HA -0.181 4.508 4.740 -0.085 0.000 0.256 124 N C -0.184 175.234 175.510 -0.154 0.000 1.031 124 N CA 0.747 53.511 53.050 -0.477 0.000 0.730 124 N CB -0.933 37.127 38.487 -0.713 0.000 0.894 124 N HN 0.997 nan 8.380 nan 0.000 0.544 125 G N 0.761 109.477 108.800 -0.140 0.000 2.544 125 G HA2 0.294 4.203 3.960 -0.085 0.000 0.242 125 G HA3 0.294 4.203 3.960 -0.085 0.000 0.242 125 G C -0.422 174.441 174.900 -0.062 0.000 1.247 125 G CA -0.268 44.787 45.100 -0.075 0.000 0.840 125 G HN 0.610 nan 8.290 nan 0.000 0.578 126 H N -1.082 117.865 119.070 -0.205 0.000 2.731 126 H HA 0.652 5.156 4.556 -0.085 0.000 0.368 126 H C -0.956 174.342 175.328 -0.050 0.000 1.168 126 H CA -0.663 55.296 56.048 -0.147 0.000 1.181 126 H CB 2.615 32.228 29.762 -0.249 0.000 1.743 126 H HN 0.416 nan 8.280 nan 0.000 0.547 127 V N 1.687 121.773 119.914 0.288 0.000 3.012 127 V HA 0.309 4.378 4.120 -0.085 0.000 0.307 127 V C -1.608 174.674 176.094 0.313 0.000 1.166 127 V CA -0.419 62.061 62.300 0.300 0.000 0.974 127 V CB 2.435 34.300 31.823 0.069 0.000 1.040 127 V HN 0.988 nan 8.190 nan 0.000 0.428 128 Q N 3.649 123.563 119.800 0.190 0.000 2.534 128 Q HA 0.788 5.077 4.340 -0.085 0.000 0.290 128 Q C -2.126 173.731 176.000 -0.239 0.000 0.991 128 Q CA -0.939 54.834 55.803 -0.050 0.000 0.783 128 Q CB 2.422 31.086 28.738 -0.123 0.000 1.470 128 Q HN 0.481 nan 8.270 nan 0.000 0.406 129 V N 1.800 121.496 119.914 -0.362 0.000 2.472 129 V HA 0.375 4.444 4.120 -0.085 0.000 0.290 129 V C 0.238 176.042 176.094 -0.484 0.000 1.037 129 V CA -0.458 61.520 62.300 -0.537 0.000 0.908 129 V CB 1.480 32.899 31.823 -0.672 0.000 0.985 129 V HN 0.917 nan 8.190 nan 0.000 0.454 130 S N 3.456 118.750 115.700 -0.676 0.000 2.558 130 S HA 0.004 4.424 4.470 -0.085 0.000 0.291 130 S C 0.968 175.433 174.600 -0.225 0.000 1.306 130 S CA -0.185 57.731 58.200 -0.474 0.000 1.056 130 S CB 0.187 63.097 63.200 -0.482 0.000 0.836 130 S HN 0.703 nan 8.310 nan 0.000 0.504 131 N N 2.138 120.780 118.700 -0.097 0.000 2.289 131 N HA -0.113 4.576 4.740 -0.085 0.000 0.184 131 N C 1.081 176.567 175.510 -0.041 0.000 1.016 131 N CA 1.495 54.511 53.050 -0.057 0.000 0.872 131 N CB -0.529 37.950 38.487 -0.014 0.000 0.973 131 N HN 0.942 nan 8.380 nan 0.000 0.433 132 D N -1.081 119.296 120.400 -0.039 0.000 2.349 132 D HA 0.082 4.671 4.640 -0.085 0.000 0.224 132 D C 1.216 177.520 176.300 0.007 0.000 1.029 132 D CA 0.667 54.661 54.000 -0.009 0.000 0.879 132 D CB -0.477 40.322 40.800 -0.001 0.000 0.906 132 D HN 0.188 nan 8.370 nan 0.000 0.528 133 G N 0.596 109.369 108.800 -0.044 0.000 2.162 133 G HA2 -0.399 3.510 3.960 -0.085 0.000 0.260 133 G HA3 -0.399 3.510 3.960 -0.085 0.000 0.260 133 G C 1.060 176.027 174.900 0.112 0.000 0.976 133 G CA 0.658 45.777 45.100 0.030 0.000 0.655 133 G HN 0.488 nan 8.290 nan 0.000 0.533 134 K N -0.787 119.618 120.400 0.008 0.000 2.284 134 K HA 0.148 4.417 4.320 -0.085 0.000 0.198 134 K C 0.861 177.460 176.600 -0.001 0.000 1.048 134 K CA 0.652 56.958 56.287 0.031 0.000 0.987 134 K CB 0.157 32.667 32.500 0.017 0.000 0.800 134 K HN 0.179 nan 8.250 nan 0.000 0.486 135 K N 0.773 121.100 120.400 -0.121 0.000 2.443 135 K HA 0.437 4.706 4.320 -0.085 0.000 0.251 135 K C -0.663 175.730 176.600 -0.345 0.000 0.972 135 K CA -0.582 55.610 56.287 -0.158 0.000 0.833 135 K CB 2.246 34.665 32.500 -0.135 0.000 1.317 135 K HN -0.091 nan 8.250 nan 0.000 0.441 136 I N 2.121 122.585 120.570 -0.177 0.000 2.377 136 I HA 0.331 4.450 4.170 -0.085 0.000 0.293 136 I C -0.613 175.508 176.117 0.007 0.000 0.987 136 I CA -0.874 60.299 61.300 -0.211 0.000 1.185 136 I CB 0.829 38.776 38.000 -0.090 0.000 1.341 136 I HN 0.371 nan 8.210 nan 0.000 0.455 137 Y N 3.799 124.154 120.300 0.092 0.000 2.341 137 Y HA 0.481 4.979 4.550 -0.085 0.000 0.337 137 Y C 0.730 176.842 175.900 0.355 0.000 1.014 137 Y CA -0.955 57.287 58.100 0.237 0.000 1.111 137 Y CB 1.959 40.515 38.460 0.160 0.000 1.194 137 Y HN 0.507 nan 8.280 nan 0.000 0.462 138 T N 1.090 115.955 114.554 0.517 0.000 2.942 138 T HA 0.688 4.987 4.350 -0.085 0.000 0.289 138 T C -0.783 173.979 174.700 0.104 0.000 1.044 138 T CA -1.022 61.249 62.100 0.284 0.000 1.023 138 T CB 2.180 71.126 68.868 0.129 0.000 1.123 138 T HN 0.709 nan 8.240 nan 0.000 0.512 139 M N 1.976 121.408 119.600 -0.280 0.000 2.327 139 M HA 0.606 5.035 4.480 -0.085 0.000 0.298 139 M C -1.153 175.024 176.300 -0.204 0.000 1.065 139 M CA -0.142 54.922 55.300 -0.393 0.000 0.916 139 M CB 1.976 33.954 32.600 -1.037 0.000 1.630 139 M HN 1.045 nan 8.290 nan 0.000 0.442 140 T N 1.516 116.002 114.554 -0.113 0.000 2.711 140 T HA 0.623 4.922 4.350 -0.085 0.000 0.302 140 T C -1.576 173.055 174.700 -0.116 0.000 1.373 140 T CA -0.317 61.709 62.100 -0.123 0.000 1.000 140 T CB 2.191 70.940 68.868 -0.198 0.000 1.483 140 T HN 0.691 nan 8.240 nan 0.000 0.499 141 T N 2.008 116.480 114.554 -0.136 0.000 2.848 141 T HA 0.691 4.990 4.350 -0.085 0.000 0.285 141 T C -1.612 172.946 174.700 -0.236 0.000 0.995 141 T CA -0.236 61.806 62.100 -0.096 0.000 0.970 141 T CB 0.585 69.494 68.868 0.067 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.499 121.760 120.300 -0.064 0.000 2.549 142 Y HA 0.562 5.061 4.550 -0.085 0.000 0.339 142 Y C 0.839 176.588 175.900 -0.253 0.000 1.053 142 Y CA -0.986 57.083 58.100 -0.052 0.000 1.105 142 Y CB 1.561 40.001 38.460 -0.032 0.000 1.258 142 Y HN 0.569 nan 8.280 nan 0.000 0.478 143 H N 0.209 119.369 119.070 0.150 0.000 2.821 143 H HA 0.197 4.702 4.556 -0.085 0.000 0.373 143 H C -0.021 175.340 175.328 0.056 0.000 1.165 143 H CA -0.621 55.465 56.048 0.063 0.000 1.154 143 H CB 2.202 31.961 29.762 -0.005 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.808 121.094 120.200 0.143 0.000 2.130 144 E HA -0.149 4.150 4.350 -0.085 0.000 0.196 144 E C 0.579 177.220 176.600 0.068 0.000 0.998 144 E CA 1.059 57.502 56.400 0.071 0.000 0.806 144 E CB 0.339 30.065 29.700 0.042 0.000 0.738 144 E HN 0.212 nan 8.360 nan 0.000 0.459 145 R N -0.414 120.132 120.500 0.076 0.000 2.690 145 R HA 0.277 4.566 4.340 -0.085 0.000 0.419 145 R C 0.729 177.049 176.300 0.032 0.000 1.090 145 R CA -0.126 55.999 56.100 0.042 0.000 1.064 145 R CB 0.138 30.448 30.300 0.016 0.000 1.391 145 R HN 0.212 nan 8.270 nan 0.000 0.586 146 I N -0.765 119.854 120.570 0.081 0.000 4.773 146 I HA -0.470 3.649 4.170 -0.085 0.000 0.042 146 I C 1.364 177.405 176.117 -0.127 0.000 0.630 146 I CA 2.497 63.825 61.300 0.046 0.000 0.606 146 I CB -1.472 36.548 38.000 0.034 0.000 0.584 146 I HN 0.246 nan 8.210 nan 0.000 0.154 147 T N 0.481 114.951 114.554 -0.140 0.000 3.086 147 T HA 0.345 4.645 4.350 -0.085 0.000 0.250 147 T C 0.375 174.946 174.700 -0.214 0.000 1.074 147 T CA 0.318 62.286 62.100 -0.220 0.000 0.988 147 T CB -0.085 68.703 68.868 -0.134 0.000 0.988 147 T HN 0.753 nan 8.240 nan 0.000 0.530 148 R N -0.829 119.579 120.500 -0.153 0.000 2.752 148 R HA 0.667 4.956 4.340 -0.085 0.000 0.271 148 R C -0.124 176.169 176.300 -0.013 0.000 1.026 148 R CA -0.577 55.464 56.100 -0.099 0.000 0.901 148 R CB 0.523 30.788 30.300 -0.057 0.000 1.243 148 R HN 0.375 nan 8.270 nan 0.000 0.463 149 G N 0.920 109.734 108.800 0.024 0.000 2.710 149 G HA2 -0.172 3.737 3.960 -0.085 0.000 0.668 149 G HA3 -0.172 3.737 3.960 -0.085 0.000 0.668 149 G C -1.251 173.731 174.900 0.137 0.000 1.320 149 G CA -0.267 44.872 45.100 0.066 0.000 0.860 149 G HN 0.761 nan 8.290 nan 0.000 0.538 150 K N 0.145 120.599 120.400 0.089 0.000 2.401 150 K HA 0.285 4.554 4.320 -0.085 0.000 0.278 150 K C 0.948 177.567 176.600 0.032 0.000 1.018 150 K CA -0.242 56.083 56.287 0.063 0.000 0.981 150 K CB 0.355 32.867 32.500 0.019 0.000 0.933 150 K HN 0.670 nan 8.250 nan 0.000 0.477 151 R N 1.990 122.464 120.500 -0.043 0.000 2.390 151 R HA 0.109 4.398 4.340 -0.085 0.000 0.291 151 R C -1.110 175.080 176.300 -0.184 0.000 1.070 151 R CA -0.085 55.810 56.100 -0.341 0.000 1.014 151 R CB 0.794 30.938 30.300 -0.259 0.000 1.007 151 R HN 0.483 nan 8.270 nan 0.000 0.466 152 S N 3.528 119.124 115.700 -0.174 0.000 2.733 152 S HA 0.199 4.618 4.470 -0.085 0.000 0.307 152 S C -1.564 173.041 174.600 0.009 0.000 1.127 152 S CA -0.901 57.278 58.200 -0.035 0.000 1.097 152 S CB 1.366 64.582 63.200 0.027 0.000 1.003 152 S HN 0.574 nan 8.310 nan 0.000 0.477 153 D N 2.673 123.062 120.400 -0.019 0.000 2.225 153 D HA 0.528 5.117 4.640 -0.085 0.000 0.248 153 D C 0.001 176.323 176.300 0.035 0.000 1.096 153 D CA -0.116 53.881 54.000 -0.005 0.000 0.863 153 D CB 1.524 42.299 40.800 -0.041 0.000 1.156 153 D HN 0.379 nan 8.370 nan 0.000 0.450 154 V N -0.655 119.304 119.914 0.075 0.000 3.114 154 V HA 0.659 4.728 4.120 -0.085 0.000 0.308 154 V C -0.606 175.558 176.094 0.116 0.000 1.168 154 V CA -0.929 61.446 62.300 0.125 0.000 1.015 154 V CB 1.854 33.814 31.823 0.229 0.000 1.050 154 V HN 0.183 nan 8.190 nan 0.000 0.433 155 V N 2.223 122.231 119.914 0.155 0.000 2.472 155 V HA 0.551 4.620 4.120 -0.085 0.000 0.290 155 V C 0.030 176.292 176.094 0.280 0.000 1.037 155 V CA -0.245 62.179 62.300 0.206 0.000 0.908 155 V CB 1.475 33.426 31.823 0.213 0.000 0.985 155 V HN 1.052 nan 8.190 nan 0.000 0.454 156 E N 2.705 123.139 120.200 0.391 0.000 2.212 156 E HA 0.594 4.893 4.350 -0.085 0.000 0.268 156 E C -1.494 175.422 176.600 0.527 0.000 0.902 156 E CA -0.744 55.959 56.400 0.506 0.000 0.779 156 E CB 2.634 32.815 29.700 0.802 0.000 1.172 156 E HN 0.400 nan 8.360 nan 0.000 0.409 157 V N 2.567 122.667 119.914 0.309 0.000 2.370 157 V HA 0.336 4.405 4.120 -0.085 0.000 0.283 157 V C -1.018 175.145 176.094 0.116 0.000 1.023 157 V CA -0.722 61.765 62.300 0.311 0.000 0.857 157 V CB 0.300 32.218 31.823 0.159 0.000 0.985 157 V HN 0.596 nan 8.190 nan 0.000 0.443 158 W N 1.729 123.078 121.300 0.082 0.000 2.761 158 W HA 0.481 5.090 4.660 -0.085 0.000 0.340 158 W C -0.085 176.445 176.519 0.017 0.000 1.072 158 W CA -0.908 56.469 57.345 0.055 0.000 1.215 158 W CB 1.198 30.727 29.460 0.114 0.000 1.420 158 W HN 0.563 nan 8.180 nan 0.000 0.519 159 D N 1.097 121.619 120.400 0.204 0.000 2.383 159 D HA 0.323 4.912 4.640 -0.085 0.000 0.252 159 D C 1.089 177.503 176.300 0.189 0.000 1.166 159 D CA 0.469 54.554 54.000 0.142 0.000 0.879 159 D CB 1.506 42.359 40.800 0.088 0.000 1.164 159 D HN 0.432 nan 8.370 nan 0.000 0.462 160 A N 3.680 126.586 122.820 0.145 0.000 1.969 160 A HA -0.143 4.126 4.320 -0.085 0.000 0.218 160 A C 1.631 179.326 177.584 0.186 0.000 1.169 160 A CA 1.223 53.371 52.037 0.185 0.000 0.635 160 A CB -0.125 19.011 19.000 0.227 0.000 0.810 160 A HN 0.649 nan 8.150 nan 0.000 0.445 161 D N -0.684 119.796 120.400 0.135 0.000 2.201 161 D HA 0.001 4.590 4.640 -0.085 0.000 0.209 161 D C 1.696 178.056 176.300 0.101 0.000 0.961 161 D CA 0.774 54.833 54.000 0.099 0.000 0.861 161 D CB -0.093 40.746 40.800 0.066 0.000 0.997 161 D HN 0.176 nan 8.370 nan 0.000 0.486 162 K N 0.490 120.957 120.400 0.112 0.000 2.365 162 K HA 0.145 4.414 4.320 -0.085 0.000 0.197 162 K C 0.714 177.419 176.600 0.174 0.000 1.042 162 K CA -0.075 56.282 56.287 0.117 0.000 0.987 162 K CB 0.502 33.054 32.500 0.087 0.000 0.779 162 K HN 0.186 nan 8.250 nan 0.000 0.484 163 L N 2.278 123.640 121.223 0.231 0.000 3.678 163 L HA -0.219 4.070 4.340 -0.085 0.000 0.425 163 L C -0.168 177.034 176.870 0.552 0.000 1.240 163 L CA 0.746 55.798 54.840 0.353 0.000 0.876 163 L CB -2.387 39.807 42.059 0.224 0.000 1.766 163 L HN 0.226 nan 8.230 nan 0.000 0.917 164 T N -3.228 111.582 114.554 0.426 0.000 2.912 164 T HA 0.595 4.895 4.350 -0.085 0.000 0.288 164 T C -0.461 174.105 174.700 -0.224 0.000 1.030 164 T CA -0.783 61.432 62.100 0.191 0.000 1.020 164 T CB 2.364 71.271 68.868 0.064 0.000 1.056 164 T HN 0.149 nan 8.240 nan 0.000 0.480 165 F N 1.474 120.825 119.950 -0.998 0.000 2.484 165 F HA 0.366 4.842 4.527 -0.085 0.000 0.360 165 F C 0.990 176.448 175.800 -0.569 0.000 1.101 165 F CA -0.199 56.990 58.000 -1.351 0.000 1.251 165 F CB 0.723 38.997 39.000 -1.210 0.000 1.132 165 F HN 0.837 nan 8.300 nan 0.000 0.570 166 E N 3.368 122.755 120.200 -1.355 0.000 2.357 166 E HA 0.184 4.483 4.350 -0.085 0.000 0.202 166 E C -0.490 175.443 176.600 -1.112 0.000 0.855 166 E CA -0.035 55.812 56.400 -0.920 0.000 1.048 166 E CB 0.537 29.975 29.700 -0.437 0.000 1.037 166 E HN 0.453 nan 8.360 nan 0.000 0.499 167 K N 1.068 120.800 120.400 -1.114 0.000 2.502 167 K HA 0.349 4.618 4.320 -0.085 0.000 0.257 167 K C -1.213 175.285 176.600 -0.171 0.000 0.938 167 K CA -0.443 55.536 56.287 -0.512 0.000 0.819 167 K CB 3.011 35.386 32.500 -0.209 0.000 1.333 167 K HN -0.071 nan 8.250 nan 0.000 0.434 168 E N 3.242 123.532 120.200 0.151 0.000 2.171 168 E HA 0.395 4.694 4.350 -0.085 0.000 0.271 168 E C -1.144 175.541 176.600 0.142 0.000 0.916 168 E CA -0.633 55.929 56.400 0.270 0.000 0.774 168 E CB 1.113 31.001 29.700 0.313 0.000 1.128 168 E HN 0.450 nan 8.360 nan 0.000 0.403 169 I N 3.445 124.099 120.570 0.140 0.000 2.355 169 I HA 0.197 4.316 4.170 -0.085 0.000 0.288 169 I C -0.276 175.904 176.117 0.105 0.000 0.999 169 I CA -0.721 60.643 61.300 0.106 0.000 1.163 169 I CB 1.899 39.956 38.000 0.096 0.000 1.316 169 I HN 0.421 nan 8.210 nan 0.000 0.454 170 S N 7.090 122.836 115.700 0.076 0.000 2.549 170 S HA 0.507 4.926 4.470 -0.085 0.000 0.279 170 S C -0.101 174.500 174.600 0.002 0.000 1.321 170 S CA -0.456 57.767 58.200 0.039 0.000 1.054 170 S CB 0.619 63.828 63.200 0.015 0.000 0.899 170 S HN 0.337 nan 8.310 nan 0.000 0.497 171 L N 3.527 124.715 121.223 -0.058 0.000 2.322 171 L HA 0.562 4.851 4.340 -0.085 0.000 0.269 171 L C -2.158 174.542 176.870 -0.284 0.000 1.012 171 L CA -2.686 52.020 54.840 -0.223 0.000 0.815 171 L CB 0.972 42.959 42.059 -0.120 0.000 1.295 171 L HN 0.366 nan 8.230 nan 0.000 0.438 172 P HA 0.101 nan 4.420 nan 0.000 0.269 172 P C -2.512 174.690 177.300 -0.163 0.000 1.209 172 P CA -1.353 61.575 63.100 -0.287 0.000 0.776 172 P CB -0.212 31.288 31.700 -0.333 0.000 0.876 173 P HA 0.091 nan 4.420 nan 0.000 0.226 173 P C 0.057 177.341 177.300 -0.026 0.000 1.783 173 P CA 0.237 63.303 63.100 -0.057 0.000 0.980 173 P CB -0.584 31.089 31.700 -0.045 0.000 1.967 174 K N 0.107 120.492 120.400 -0.026 0.000 2.702 174 K HA 0.164 4.433 4.320 -0.085 0.000 0.182 174 K C 0.199 176.813 176.600 0.023 0.000 1.167 174 K CA -0.745 55.551 56.287 0.014 0.000 1.128 174 K CB 0.058 32.570 32.500 0.021 0.000 0.838 174 K HN -0.046 nan 8.250 nan 0.000 0.491 175 R N 0.571 121.069 120.500 -0.003 0.000 2.679 175 R HA 0.176 4.466 4.340 -0.085 0.000 0.268 175 R C 0.031 176.331 176.300 0.001 0.000 1.044 175 R CA -0.489 55.600 56.100 -0.018 0.000 1.105 175 R CB 0.406 30.669 30.300 -0.062 0.000 0.989 175 R HN 0.035 nan 8.270 nan 0.000 0.447 176 V N 3.215 123.113 119.914 -0.026 0.000 2.540 176 V HA 0.007 4.076 4.120 -0.085 0.000 0.297 176 V C -0.371 175.745 176.094 0.036 0.000 1.024 176 V CA 0.473 62.803 62.300 0.051 0.000 1.105 176 V CB 0.301 32.146 31.823 0.037 0.000 0.938 176 V HN 0.849 nan 8.190 nan 0.000 0.482 177 Q N 5.448 125.342 119.800 0.157 0.000 2.372 177 Q HA 0.711 5.000 4.340 -0.085 0.000 0.259 177 Q C 0.095 176.246 176.000 0.252 0.000 0.993 177 Q CA 0.106 56.031 55.803 0.203 0.000 0.854 177 Q CB 1.758 30.666 28.738 0.285 0.000 1.231 177 Q HN 1.055 nan 8.270 nan 0.000 0.462 178 G N 1.374 110.350 108.800 0.293 0.000 2.451 178 G HA2 0.295 4.204 3.960 -0.085 0.000 0.292 178 G HA3 0.295 4.204 3.960 -0.085 0.000 0.292 178 G C -1.230 173.857 174.900 0.311 0.000 1.427 178 G CA -1.015 44.281 45.100 0.326 0.000 0.792 178 G HN 0.418 nan 8.290 nan 0.000 0.498 179 L N 0.538 121.907 121.223 0.244 0.000 2.482 179 L HA 0.155 4.444 4.340 -0.085 0.000 0.273 179 L C 0.532 177.437 176.870 0.058 0.000 1.228 179 L CA -0.495 54.371 54.840 0.044 0.000 0.827 179 L CB 0.353 42.374 42.059 -0.064 0.000 1.099 179 L HN 0.458 nan 8.230 nan 0.000 0.494 180 N N 1.732 120.310 118.700 -0.205 0.000 3.303 180 N HA 0.086 4.776 4.740 -0.085 0.000 0.304 180 N C -0.804 174.676 175.510 -0.049 0.000 1.302 180 N CA 0.042 52.962 53.050 -0.217 0.000 1.213 180 N CB -0.131 38.154 38.487 -0.337 0.000 1.481 180 N HN 0.349 nan 8.380 nan 0.000 0.546 181 Y N 0.590 120.995 120.300 0.174 0.000 2.511 181 Y HA -0.056 4.443 4.550 -0.086 0.000 0.332 181 Y C 1.761 177.772 175.900 0.184 0.000 1.177 181 Y CA -0.214 58.011 58.100 0.207 0.000 1.422 181 Y CB 0.732 39.349 38.460 0.262 0.000 1.271 181 Y HN 0.187 nan 8.280 nan 0.000 0.550 182 D N 2.602 123.185 120.400 0.305 0.000 2.133 182 D HA -0.168 4.421 4.640 -0.085 0.000 0.195 182 D C 2.109 178.526 176.300 0.195 0.000 0.997 182 D CA 1.720 55.849 54.000 0.214 0.000 0.840 182 D CB -0.385 40.515 40.800 0.166 0.000 0.947 182 D HN 0.891 nan 8.370 nan 0.000 0.452 183 G N -0.173 108.740 108.800 0.188 0.000 2.776 183 G HA2 -0.056 3.853 3.960 -0.085 0.000 0.209 183 G HA3 -0.056 3.853 3.960 -0.085 0.000 0.209 183 G C 1.449 176.343 174.900 -0.011 0.000 1.145 183 G CA -0.071 45.075 45.100 0.077 0.000 0.791 183 G HN 0.266 nan 8.290 nan 0.000 0.530 184 L N -1.260 120.009 121.223 0.076 0.000 2.446 184 L HA 0.366 4.655 4.340 -0.085 0.000 0.219 184 L C 0.114 177.038 176.870 0.090 0.000 1.116 184 L CA 0.140 54.969 54.840 -0.019 0.000 0.844 184 L CB 0.249 42.349 42.059 0.067 0.000 0.970 184 L HN 0.173 nan 8.230 nan 0.000 0.457 185 F N 1.027 120.961 119.950 -0.027 0.000 3.051 185 F HA 0.463 4.939 4.527 -0.085 0.000 0.363 185 F C -0.474 175.329 175.800 0.005 0.000 1.257 185 F CA -0.793 57.196 58.000 -0.018 0.000 1.126 185 F CB 0.446 39.479 39.000 0.056 0.000 1.476 185 F HN -0.237 nan 8.300 nan 0.000 0.576 186 R N 2.947 123.293 120.500 -0.256 0.000 2.947 186 R HA 0.594 4.883 4.340 -0.085 0.000 0.253 186 R C -1.143 174.987 176.300 -0.284 0.000 1.208 186 R CA -0.849 55.107 56.100 -0.240 0.000 1.012 186 R CB 2.099 32.312 30.300 -0.145 0.000 1.267 186 R HN 0.701 nan 8.270 nan 0.000 0.473 187 Q N -0.652 119.048 119.800 -0.166 0.000 2.456 187 Q HA 0.435 4.724 4.340 -0.085 0.000 0.283 187 Q C -0.743 175.236 176.000 -0.034 0.000 1.084 187 Q CA -0.929 54.813 55.803 -0.101 0.000 0.801 187 Q CB 1.696 30.409 28.738 -0.042 0.000 1.434 187 Q HN 0.627 nan 8.270 nan 0.000 0.419 188 T N -0.983 113.593 114.554 0.037 0.000 2.855 188 T HA 0.051 4.350 4.350 -0.085 0.000 0.314 188 T C 0.963 175.709 174.700 0.076 0.000 1.077 188 T CA 0.386 62.548 62.100 0.103 0.000 1.095 188 T CB 0.567 69.564 68.868 0.215 0.000 0.987 188 T HN 0.628 nan 8.240 nan 0.000 0.546 189 T N 1.189 115.790 114.554 0.078 0.000 2.833 189 T HA -0.102 4.198 4.350 -0.085 0.000 0.269 189 T C 1.590 176.322 174.700 0.053 0.000 1.054 189 T CA 1.411 63.546 62.100 0.059 0.000 1.135 189 T CB -0.490 68.417 68.868 0.065 0.000 0.869 189 T HN 0.924 nan 8.240 nan 0.000 0.466 190 D N 0.904 121.344 120.400 0.067 0.000 2.371 190 D HA 0.103 4.692 4.640 -0.085 0.000 0.221 190 D C 1.617 177.930 176.300 0.023 0.000 0.986 190 D CA 0.817 54.846 54.000 0.048 0.000 0.899 190 D CB -0.876 39.960 40.800 0.061 0.000 0.902 190 D HN 0.451 nan 8.370 nan 0.000 0.530 191 G N 0.606 109.422 108.800 0.028 0.000 2.184 191 G HA2 -0.395 3.514 3.960 -0.085 0.000 0.264 191 G HA3 -0.395 3.514 3.960 -0.085 0.000 0.264 191 G C 1.072 175.941 174.900 -0.051 0.000 0.975 191 G CA 0.576 45.684 45.100 0.013 0.000 0.642 191 G HN 0.479 nan 8.290 nan 0.000 0.536 192 K N -1.182 119.145 120.400 -0.121 0.000 2.305 192 K HA 0.299 4.568 4.320 -0.085 0.000 0.199 192 K C 0.082 176.210 176.600 -0.788 0.000 1.047 192 K CA 0.557 56.585 56.287 -0.432 0.000 0.976 192 K CB 0.211 32.412 32.500 -0.498 0.000 0.765 192 K HN 0.405 nan 8.250 nan 0.000 0.474 193 F N 0.289 120.207 119.950 -0.053 0.000 2.556 193 F HA 0.404 4.879 4.527 -0.085 0.000 0.314 193 F C -0.063 175.647 175.800 -0.150 0.000 1.106 193 F CA -1.098 56.844 58.000 -0.097 0.000 0.911 193 F CB 1.343 40.300 39.000 -0.071 0.000 1.190 193 F HN -0.286 nan 8.300 nan 0.000 0.448 194 I N 3.411 123.955 120.570 -0.043 0.000 2.365 194 I HA 0.425 4.544 4.170 -0.085 0.000 0.291 194 I C -0.828 175.217 176.117 -0.120 0.000 1.004 194 I CA -0.755 60.448 61.300 -0.161 0.000 1.311 194 I CB 1.291 39.138 38.000 -0.255 0.000 1.401 194 I HN 0.220 nan 8.210 nan 0.000 0.491 195 V N 7.421 127.211 119.914 -0.206 0.000 2.407 195 V HA 0.469 4.538 4.120 -0.085 0.000 0.291 195 V C -0.342 175.628 176.094 -0.206 0.000 1.018 195 V CA -0.591 61.530 62.300 -0.299 0.000 0.842 195 V CB 1.463 32.925 31.823 -0.601 0.000 0.996 195 V HN 0.542 nan 8.190 nan 0.000 0.426 196 L N 2.300 123.459 121.223 -0.106 0.000 2.350 196 L HA 0.902 5.191 4.340 -0.085 0.000 0.260 196 L C -0.633 176.187 176.870 -0.084 0.000 1.015 196 L CA -0.983 53.861 54.840 0.007 0.000 0.821 196 L CB 1.825 43.994 42.059 0.184 0.000 1.370 196 L HN 0.455 nan 8.230 nan 0.000 0.416 197 Q N 1.577 121.289 119.800 -0.146 0.000 2.256 197 Q HA 0.480 4.769 4.340 -0.085 0.000 0.254 197 Q C -1.241 174.686 176.000 -0.121 0.000 0.916 197 Q CA 0.143 55.800 55.803 -0.243 0.000 0.932 197 Q CB 0.982 29.377 28.738 -0.573 0.000 1.207 197 Q HN 0.723 nan 8.270 nan 0.000 0.426 198 N N 1.769 120.452 118.700 -0.028 0.000 2.430 198 N HA 0.798 5.487 4.740 -0.085 0.000 0.298 198 N C -1.573 174.028 175.510 0.151 0.000 1.130 198 N CA -0.385 52.701 53.050 0.060 0.000 0.894 198 N CB 1.973 40.513 38.487 0.087 0.000 1.209 198 N HN 0.622 nan 8.380 nan 0.000 0.503 199 A N -0.060 122.864 122.820 0.173 0.000 2.456 199 A HA 0.458 4.727 4.320 -0.085 0.000 0.288 199 A C 0.164 177.828 177.584 0.134 0.000 1.042 199 A CA -0.556 51.611 52.037 0.217 0.000 0.738 199 A CB 0.626 19.824 19.000 0.330 0.000 1.266 199 A HN 0.621 nan 8.150 nan 0.000 0.407 200 S N 1.513 117.275 115.700 0.104 0.000 2.632 200 S HA 0.229 4.648 4.470 -0.085 0.000 0.237 200 S C -0.803 173.831 174.600 0.057 0.000 1.037 200 S CA 0.468 58.711 58.200 0.072 0.000 1.009 200 S CB -0.289 62.945 63.200 0.057 0.000 0.974 200 S HN 0.583 nan 8.310 nan 0.000 0.544 201 P HA 0.522 nan 4.420 nan 0.000 0.275 201 P C 0.188 177.532 177.300 0.073 0.000 1.310 201 P CA -0.053 63.085 63.100 0.065 0.000 0.904 201 P CB 0.164 31.885 31.700 0.036 0.000 1.381 202 A N 1.349 124.209 122.820 0.067 0.000 2.511 202 A HA 0.394 4.663 4.320 -0.085 0.000 0.242 202 A C 0.722 178.373 177.584 0.113 0.000 1.069 202 A CA 0.281 52.361 52.037 0.073 0.000 0.763 202 A CB -0.212 18.822 19.000 0.057 0.000 1.001 202 A HN 0.355 nan 8.150 nan 0.000 0.498 203 T N 0.157 114.794 114.554 0.138 0.000 2.907 203 T HA 0.714 5.013 4.350 -0.085 0.000 0.284 203 T C -0.020 174.765 174.700 0.142 0.000 1.004 203 T CA 0.121 62.341 62.100 0.199 0.000 1.063 203 T CB 1.062 70.127 68.868 0.328 0.000 0.992 203 T HN 1.737 nan 8.240 nan 0.000 0.483 204 S N 1.735 117.512 115.700 0.128 0.000 2.615 204 S HA 0.675 5.094 4.470 -0.085 0.000 0.269 204 S C -1.188 173.455 174.600 0.072 0.000 1.161 204 S CA -1.154 57.105 58.200 0.099 0.000 0.817 204 S CB 0.833 64.092 63.200 0.099 0.000 1.131 204 S HN 0.800 nan 8.310 nan 0.000 0.467 205 I N 1.278 121.885 120.570 0.062 0.000 2.377 205 I HA 0.584 4.703 4.170 -0.085 0.000 0.293 205 I C 0.709 176.836 176.117 0.016 0.000 0.987 205 I CA -0.608 60.699 61.300 0.013 0.000 1.185 205 I CB 1.735 39.745 38.000 0.018 0.000 1.341 205 I HN 0.930 nan 8.210 nan 0.000 0.455 206 G N 6.936 115.744 108.800 0.015 0.000 2.367 206 G HA2 0.624 4.533 3.960 -0.085 0.000 0.314 206 G HA3 0.624 4.533 3.960 -0.085 0.000 0.314 206 G C -0.645 174.136 174.900 -0.198 0.000 1.130 206 G CA -0.362 44.742 45.100 0.006 0.000 0.864 206 G HN 0.324 nan 8.290 nan 0.000 0.486 207 I N 2.036 122.328 120.570 -0.462 0.000 2.378 207 I HA 0.329 4.448 4.170 -0.085 0.000 0.291 207 I C -0.347 175.575 176.117 -0.326 0.000 0.992 207 I CA -0.995 60.114 61.300 -0.319 0.000 1.154 207 I CB 1.430 39.261 38.000 -0.282 0.000 1.315 207 I HN 0.040 nan 8.210 nan 0.000 0.448 208 V N 5.170 125.042 119.914 -0.069 0.000 2.409 208 V HA 0.259 4.328 4.120 -0.085 0.000 0.291 208 V C -0.118 176.040 176.094 0.106 0.000 1.020 208 V CA -0.702 61.608 62.300 0.017 0.000 0.848 208 V CB 2.082 33.930 31.823 0.042 0.000 0.990 208 V HN 0.648 nan 8.190 nan 0.000 0.430 209 D N 4.152 124.622 120.400 0.116 0.000 2.336 209 D HA 0.168 4.757 4.640 -0.085 0.000 0.249 209 D C 0.906 177.130 176.300 -0.127 0.000 1.213 209 D CA 0.015 54.022 54.000 0.011 0.000 0.870 209 D CB 2.017 42.883 40.800 0.111 0.000 1.076 209 D HN 0.236 nan 8.370 nan 0.000 0.483 210 V N 4.673 124.434 119.914 -0.255 0.000 2.307 210 V HA -0.226 3.843 4.120 -0.085 0.000 0.245 210 V C 2.461 178.472 176.094 -0.138 0.000 1.045 210 V CA 2.130 64.307 62.300 -0.204 0.000 1.024 210 V CB -0.715 30.978 31.823 -0.218 0.000 0.651 210 V HN 0.721 nan 8.190 nan 0.000 0.449 211 A N -0.396 122.326 122.820 -0.163 0.000 1.902 211 A HA -0.231 4.038 4.320 -0.085 0.000 0.217 211 A C 2.304 179.850 177.584 -0.065 0.000 1.181 211 A CA 1.951 53.925 52.037 -0.104 0.000 0.623 211 A CB -0.402 18.529 19.000 -0.115 0.000 0.818 211 A HN 0.533 nan 8.150 nan 0.000 0.443 212 K N -1.871 118.494 120.400 -0.058 0.000 2.155 212 K HA 0.113 4.382 4.320 -0.085 0.000 0.203 212 K C 1.070 177.663 176.600 -0.011 0.000 1.052 212 K CA 0.601 56.877 56.287 -0.020 0.000 0.948 212 K CB -0.203 32.300 32.500 0.006 0.000 0.728 212 K HN 0.730 nan 8.250 nan 0.000 0.448 213 G N 2.379 111.167 108.800 -0.020 0.000 2.225 213 G HA2 -0.189 3.720 3.960 -0.085 0.000 0.264 213 G HA3 -0.189 3.720 3.960 -0.085 0.000 0.264 213 G C -0.751 174.167 174.900 0.031 0.000 1.060 213 G CA 0.217 45.315 45.100 -0.004 0.000 0.833 213 G HN 0.281 nan 8.290 nan 0.000 0.498 214 D N -1.537 118.892 120.400 0.048 0.000 2.661 214 D HA 0.354 4.943 4.640 -0.085 0.000 0.228 214 D C -0.495 175.888 176.300 0.139 0.000 1.183 214 D CA -0.617 53.440 54.000 0.095 0.000 0.844 214 D CB 1.375 42.225 40.800 0.083 0.000 1.555 214 D HN 0.066 nan 8.370 nan 0.000 0.453 215 Y N 1.278 121.600 120.300 0.037 0.000 2.526 215 Y HA 0.138 4.637 4.550 -0.085 0.000 0.330 215 Y C 1.262 177.189 175.900 0.045 0.000 1.156 215 Y CA 0.574 58.699 58.100 0.042 0.000 1.419 215 Y CB 0.578 39.057 38.460 0.033 0.000 1.250 215 Y HN 0.156 nan 8.280 nan 0.000 0.540 216 V N 0.812 120.610 119.914 -0.193 0.000 3.398 216 V HA 0.436 4.505 4.120 -0.085 0.000 0.298 216 V C -0.729 175.276 176.094 -0.149 0.000 1.496 216 V CA 0.296 62.545 62.300 -0.084 0.000 1.044 216 V CB 0.468 32.289 31.823 -0.002 0.000 0.880 216 V HN 0.661 nan 8.190 nan 0.000 0.443 217 E N 0.197 120.192 120.200 -0.341 0.000 2.647 217 E HA 0.356 4.655 4.350 -0.085 0.000 0.320 217 E C -2.121 174.329 176.600 -0.249 0.000 0.951 217 E CA -0.151 56.121 56.400 -0.213 0.000 0.809 217 E CB 1.303 30.892 29.700 -0.184 0.000 1.295 217 E HN 0.243 nan 8.360 nan 0.000 0.407 218 D N 2.587 122.986 120.400 -0.002 0.000 2.313 218 D HA 0.285 4.874 4.640 -0.085 0.000 0.239 218 D C -0.578 175.745 176.300 0.038 0.000 1.142 218 D CA -0.192 53.861 54.000 0.089 0.000 0.847 218 D CB 1.400 42.295 40.800 0.157 0.000 1.082 218 D HN 0.186 nan 8.370 nan 0.000 0.480 219 V N 4.081 124.018 119.914 0.038 0.000 2.276 219 V HA 0.058 4.127 4.120 -0.085 0.000 0.249 219 V C 1.699 177.827 176.094 0.056 0.000 1.160 219 V CA -0.028 62.299 62.300 0.046 0.000 1.042 219 V CB -0.002 31.876 31.823 0.091 0.000 1.224 219 V HN 0.730 nan 8.190 nan 0.000 0.496 220 T N 0.600 115.181 114.554 0.045 0.000 3.035 220 T HA -0.069 4.230 4.350 -0.085 0.000 0.268 220 T C 1.935 176.657 174.700 0.037 0.000 1.109 220 T CA 0.924 63.052 62.100 0.046 0.000 1.119 220 T CB 0.025 68.917 68.868 0.039 0.000 0.900 220 T HN 0.610 nan 8.240 nan 0.000 0.503 221 A N 1.687 124.522 122.820 0.025 0.000 2.084 221 A HA 0.282 4.551 4.320 -0.085 0.000 0.221 221 A C 2.497 180.097 177.584 0.027 0.000 1.161 221 A CA 1.479 53.525 52.037 0.014 0.000 0.653 221 A CB -1.057 17.939 19.000 -0.006 0.000 0.802 221 A HN 0.773 nan 8.150 nan 0.000 0.457 222 A N -0.781 122.069 122.820 0.050 0.000 2.278 222 A HA 0.602 4.871 4.320 -0.085 0.000 0.212 222 A C 1.166 178.799 177.584 0.082 0.000 1.213 222 A CA 0.523 52.602 52.037 0.070 0.000 0.840 222 A CB -0.926 18.134 19.000 0.100 0.000 0.866 222 A HN 1.039 nan 8.150 nan 0.000 0.489 223 A N -0.741 122.119 122.820 0.067 0.000 2.567 223 A HA 0.414 4.683 4.320 -0.085 0.000 0.240 223 A C 1.673 179.296 177.584 0.065 0.000 1.053 223 A CA 0.730 52.809 52.037 0.070 0.000 0.755 223 A CB -0.630 18.400 19.000 0.050 0.000 0.978 223 A HN 1.976 nan 8.150 nan 0.000 0.507 224 G N 0.639 109.486 108.800 0.078 0.000 2.184 224 G HA2 -0.264 3.645 3.960 -0.085 0.000 0.264 224 G HA3 -0.264 3.645 3.960 -0.085 0.000 0.264 224 G C 0.372 175.323 174.900 0.084 0.000 0.975 224 G CA 0.413 45.548 45.100 0.058 0.000 0.642 224 G HN 1.194 nan 8.290 nan 0.000 0.536 225 c N -0.781 117.902 118.600 0.138 0.000 2.564 225 c HA 0.922 5.441 4.570 -0.085 0.000 0.381 225 c C 0.150 174.449 174.090 0.348 0.000 1.297 225 c CA -0.846 55.589 56.329 0.176 0.000 1.846 225 c CB 1.583 44.167 42.510 0.124 0.000 2.198 225 c HN 0.514 nan 8.230 nan 0.000 0.507 226 W N 1.090 122.402 121.300 0.020 0.000 3.439 226 W HA 0.476 5.083 4.660 -0.087 0.000 0.323 226 W C -0.576 175.961 176.519 0.030 0.000 1.174 226 W CA 0.212 57.568 57.345 0.019 0.000 1.224 226 W CB 1.667 31.124 29.460 -0.006 0.000 1.348 226 W HN 1.215 nan 8.180 nan 0.000 0.498 227 S N 1.885 117.290 115.700 -0.492 0.000 3.425 227 S HA -0.161 4.258 4.470 -0.085 0.000 0.815 227 S C -1.897 172.627 174.600 -0.125 0.000 1.102 227 S CA -0.325 57.653 58.200 -0.370 0.000 1.114 227 S CB -1.085 62.000 63.200 -0.191 0.000 0.716 227 S HN 0.880 nan 8.310 nan 0.000 0.321 228 V N 2.244 122.098 119.914 -0.101 0.000 2.444 228 V HA 0.681 4.750 4.120 -0.085 0.000 0.294 228 V C -0.159 175.945 176.094 0.016 0.000 1.022 228 V CA -0.517 61.746 62.300 -0.062 0.000 0.850 228 V CB 1.330 33.013 31.823 -0.233 0.000 0.992 228 V HN 0.788 nan 8.190 nan 0.000 0.426 229 I N 7.405 128.031 120.570 0.092 0.000 2.405 229 I HA 0.412 4.531 4.170 -0.085 0.000 0.280 229 I C -2.485 173.663 176.117 0.052 0.000 1.027 229 I CA -1.792 59.560 61.300 0.086 0.000 1.161 229 I CB 1.641 39.726 38.000 0.142 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.126 nan 4.420 nan 0.000 0.271 230 P C -0.946 176.315 177.300 -0.066 0.000 1.218 230 P CA -0.397 62.724 63.100 0.036 0.000 0.780 230 P CB 0.453 32.171 31.700 0.030 0.000 0.901 231 Q N 4.031 123.752 119.800 -0.132 0.000 2.349 231 Q HA 0.156 4.445 4.340 -0.085 0.000 0.254 231 Q C -1.652 174.400 176.000 0.086 0.000 0.980 231 Q CA -1.557 54.110 55.803 -0.227 0.000 0.924 231 Q CB 0.621 29.150 28.738 -0.348 0.000 1.209 231 Q HN 0.349 nan 8.270 nan 0.000 0.445 232 P HA -0.128 nan 4.420 nan 0.000 0.234 232 P C 0.349 177.738 177.300 0.149 0.000 1.167 232 P CA 0.959 64.153 63.100 0.157 0.000 0.763 232 P CB 0.232 32.023 31.700 0.152 0.000 0.835 233 N N -1.099 117.725 118.700 0.208 0.000 2.230 233 N HA 0.046 4.735 4.740 -0.085 0.000 0.202 233 N C 0.210 175.792 175.510 0.120 0.000 1.119 233 N CA 0.018 53.158 53.050 0.150 0.000 0.851 233 N CB 0.215 38.795 38.487 0.156 0.000 0.990 233 N HN 0.058 nan 8.380 nan 0.000 0.497 234 R N -0.029 120.536 120.500 0.110 0.000 2.771 234 R HA 0.356 4.645 4.340 -0.085 0.000 0.274 234 R C -1.942 174.400 176.300 0.070 0.000 0.987 234 R CA -1.540 54.605 56.100 0.076 0.000 0.908 234 R CB 2.153 32.489 30.300 0.061 0.000 1.213 234 R HN -0.109 nan 8.270 nan 0.000 0.468 235 P HA -0.062 nan 4.420 nan 0.000 0.218 235 P C -0.042 177.323 177.300 0.109 0.000 1.152 235 P CA 1.190 64.338 63.100 0.080 0.000 0.826 235 P CB 0.438 32.184 31.700 0.076 0.000 0.790 236 R N -0.830 119.727 120.500 0.095 0.000 2.635 236 R HA 0.397 4.686 4.340 -0.085 0.000 0.393 236 R C -0.447 175.890 176.300 0.061 0.000 1.070 236 R CA -0.052 56.118 56.100 0.116 0.000 1.118 236 R CB 0.808 31.172 30.300 0.106 0.000 1.341 236 R HN -0.032 nan 8.270 nan 0.000 0.628 237 S N 1.065 116.797 115.700 0.054 0.000 2.542 237 S HA 0.770 5.189 4.470 -0.085 0.000 0.293 237 S C -0.871 173.745 174.600 0.026 0.000 1.089 237 S CA -0.698 57.465 58.200 -0.062 0.000 0.961 237 S CB 1.444 64.586 63.200 -0.097 0.000 1.062 237 S HN 0.333 nan 8.310 nan 0.000 0.483 238 F N -0.684 119.193 119.950 -0.122 0.000 2.711 238 F HA 0.799 5.275 4.527 -0.086 0.000 0.313 238 F C -1.282 174.438 175.800 -0.133 0.000 1.141 238 F CA -1.362 56.553 58.000 -0.140 0.000 0.941 238 F CB 1.044 39.985 39.000 -0.099 0.000 1.349 238 F HN 0.384 nan 8.300 nan 0.000 0.464 239 M N 1.202 120.862 119.600 0.101 0.000 2.662 239 M HA 0.666 5.095 4.480 -0.085 0.000 0.310 239 M C -0.856 175.547 176.300 0.171 0.000 1.204 239 M CA -0.766 54.557 55.300 0.038 0.000 0.891 239 M CB 2.600 35.190 32.600 -0.018 0.000 1.732 239 M HN 0.855 nan 8.290 nan 0.000 0.467 240 T N 0.942 115.563 114.554 0.112 0.000 2.900 240 T HA 0.704 5.003 4.350 -0.085 0.000 0.303 240 T C -1.454 173.291 174.700 0.075 0.000 1.142 240 T CA -0.629 61.539 62.100 0.113 0.000 1.007 240 T CB 1.130 70.076 68.868 0.130 0.000 1.156 240 T HN 0.538 nan 8.240 nan 0.000 0.490 241 I N 3.029 123.647 120.570 0.080 0.000 2.342 241 I HA 0.403 4.522 4.170 -0.085 0.000 0.291 241 I C 0.199 176.373 176.117 0.095 0.000 1.010 241 I CA -0.603 60.735 61.300 0.062 0.000 1.308 241 I CB 0.826 38.847 38.000 0.034 0.000 1.400 241 I HN 0.567 nan 8.210 nan 0.000 0.488 242 c N 3.563 122.195 118.600 0.053 0.000 2.486 242 c HA 0.422 4.941 4.570 -0.085 0.000 0.348 242 c C 1.812 175.884 174.090 -0.029 0.000 1.203 242 c CA -0.500 55.843 56.329 0.023 0.000 1.911 242 c CB 1.356 43.863 42.510 -0.005 0.000 2.340 242 c HN 0.994 nan 8.230 nan 0.000 0.511 243 G N 0.584 109.362 108.800 -0.037 0.000 2.559 243 G HA2 -0.142 3.767 3.960 -0.085 0.000 0.216 243 G HA3 -0.142 3.767 3.960 -0.085 0.000 0.216 243 G C 0.824 175.634 174.900 -0.150 0.000 1.126 243 G CA 1.081 46.132 45.100 -0.081 0.000 0.778 243 G HN 0.927 nan 8.290 nan 0.000 0.543 244 D N -0.757 119.548 120.400 -0.158 0.000 2.340 244 D HA 0.184 4.773 4.640 -0.085 0.000 0.220 244 D C 1.685 177.782 176.300 -0.338 0.000 1.039 244 D CA 0.433 54.314 54.000 -0.199 0.000 0.866 244 D CB -0.532 40.188 40.800 -0.134 0.000 0.913 244 D HN 0.382 nan 8.370 nan 0.000 0.523 245 G N -1.055 107.436 108.800 -0.516 0.000 2.159 245 G HA2 -0.121 3.788 3.960 -0.085 0.000 0.256 245 G HA3 -0.121 3.788 3.960 -0.085 0.000 0.256 245 G C 0.520 175.085 174.900 -0.558 0.000 0.977 245 G CA 0.091 44.571 45.100 -1.033 0.000 0.652 245 G HN 0.847 nan 8.290 nan 0.000 0.531 246 G N -1.187 107.465 108.800 -0.246 0.000 2.932 246 G HA2 0.773 4.682 3.960 -0.085 0.000 0.283 246 G HA3 0.773 4.682 3.960 -0.085 0.000 0.283 246 G C -0.538 174.345 174.900 -0.029 0.000 1.336 246 G CA -1.140 43.903 45.100 -0.096 0.000 1.056 246 G HN 0.631 nan 8.290 nan 0.000 0.522 247 L N -0.091 121.131 121.223 -0.002 0.000 2.334 247 L HA 0.530 4.819 4.340 -0.085 0.000 0.276 247 L C -0.790 176.079 176.870 -0.002 0.000 1.014 247 L CA -0.879 53.968 54.840 0.012 0.000 0.815 247 L CB 2.010 44.094 42.059 0.041 0.000 1.268 247 L HN 0.370 nan 8.230 nan 0.000 0.428 248 L N 2.039 123.259 121.223 -0.006 0.000 2.296 248 L HA 0.552 4.841 4.340 -0.085 0.000 0.286 248 L C -0.286 176.539 176.870 -0.075 0.000 1.023 248 L CA 0.419 55.239 54.840 -0.033 0.000 0.812 248 L CB 1.715 43.761 42.059 -0.022 0.000 1.223 248 L HN 0.482 nan 8.230 nan 0.000 0.421 249 T N 6.380 120.865 114.554 -0.116 0.000 2.795 249 T HA 0.600 4.899 4.350 -0.085 0.000 0.282 249 T C -0.350 174.169 174.700 -0.303 0.000 0.980 249 T CA -0.259 61.718 62.100 -0.206 0.000 1.012 249 T CB 0.868 69.652 68.868 -0.141 0.000 0.936 249 T HN 0.347 nan 8.240 nan 0.000 0.457 250 I N 4.003 124.230 120.570 -0.572 0.000 2.406 250 I HA 0.373 4.492 4.170 -0.085 0.000 0.290 250 I C -0.362 175.385 176.117 -0.617 0.000 0.999 250 I CA -0.870 60.038 61.300 -0.653 0.000 1.124 250 I CB 1.776 39.165 38.000 -1.018 0.000 1.289 250 I HN 0.538 nan 8.210 nan 0.000 0.441 251 N N 7.476 125.970 118.700 -0.343 0.000 2.446 251 N HA 0.475 5.164 4.740 -0.085 0.000 0.265 251 N C -0.579 174.821 175.510 -0.184 0.000 0.975 251 N CA -0.480 52.433 53.050 -0.228 0.000 0.928 251 N CB 2.474 40.876 38.487 -0.142 0.000 1.160 251 N HN 0.435 nan 8.380 nan 0.000 0.495 252 L N 0.836 121.960 121.223 -0.166 0.000 2.375 252 L HA 0.454 4.743 4.340 -0.085 0.000 0.271 252 L C 1.584 178.373 176.870 -0.136 0.000 1.107 252 L CA -0.700 54.028 54.840 -0.186 0.000 0.806 252 L CB 0.733 42.607 42.059 -0.309 0.000 1.146 252 L HN 0.436 nan 8.230 nan 0.000 0.447 253 G N 0.659 109.382 108.800 -0.129 0.000 2.651 253 G HA2 0.098 4.007 3.960 -0.085 0.000 0.260 253 G HA3 0.098 4.007 3.960 -0.085 0.000 0.260 253 G C 0.475 175.356 174.900 -0.032 0.000 1.216 253 G CA -0.393 44.668 45.100 -0.065 0.000 0.913 253 G HN 0.822 nan 8.290 nan 0.000 0.535 254 E N -0.189 120.042 120.200 0.051 0.000 2.409 254 E HA -0.111 4.188 4.350 -0.085 0.000 0.198 254 E C 1.122 177.859 176.600 0.229 0.000 1.024 254 E CA 0.969 57.464 56.400 0.158 0.000 0.861 254 E CB 0.194 29.958 29.700 0.107 0.000 0.788 254 E HN 0.631 nan 8.360 nan 0.000 0.521 255 D N -0.835 119.630 120.400 0.109 0.000 2.339 255 D HA 0.035 4.624 4.640 -0.085 0.000 0.217 255 D C 1.288 177.616 176.300 0.047 0.000 1.050 255 D CA 0.588 54.654 54.000 0.109 0.000 0.856 255 D CB 0.211 41.036 40.800 0.042 0.000 0.922 255 D HN 0.138 nan 8.370 nan 0.000 0.518 256 G N 0.262 108.928 108.800 -0.224 0.000 2.184 256 G HA2 -0.319 3.590 3.960 -0.085 0.000 0.264 256 G HA3 -0.319 3.590 3.960 -0.085 0.000 0.264 256 G C 0.204 174.877 174.900 -0.377 0.000 0.975 256 G CA 0.356 45.026 45.100 -0.717 0.000 0.642 256 G HN 0.474 nan 8.290 nan 0.000 0.536 257 K N -0.140 120.136 120.400 -0.208 0.000 2.087 257 K HA 0.580 4.849 4.320 -0.085 0.000 0.255 257 K C 0.648 177.166 176.600 -0.137 0.000 0.988 257 K CA -0.835 55.370 56.287 -0.138 0.000 0.915 257 K CB 1.906 34.360 32.500 -0.077 0.000 1.043 257 K HN 0.006 nan 8.250 nan 0.000 0.457 258 V N 2.600 122.451 119.914 -0.105 0.000 2.485 258 V HA -0.051 4.018 4.120 -0.085 0.000 0.287 258 V C 0.967 177.008 176.094 -0.088 0.000 1.022 258 V CA 0.530 62.768 62.300 -0.104 0.000 1.067 258 V CB 0.517 32.289 31.823 -0.085 0.000 0.967 258 V HN 1.002 nan 8.190 nan 0.000 0.479 259 A N 4.456 127.219 122.820 -0.095 0.000 1.924 259 A HA 0.373 4.642 4.320 -0.085 0.000 0.211 259 A C 1.020 178.564 177.584 -0.067 0.000 1.198 259 A CA 0.896 52.891 52.037 -0.071 0.000 0.657 259 A CB 0.157 19.118 19.000 -0.066 0.000 0.852 259 A HN 1.009 nan 8.150 nan 0.000 0.454 260 S N -1.403 114.246 115.700 -0.086 0.000 2.615 260 S HA 0.595 5.014 4.470 -0.085 0.000 0.269 260 S C -1.089 173.447 174.600 -0.107 0.000 1.161 260 S CA -0.342 57.811 58.200 -0.079 0.000 0.817 260 S CB 1.172 64.335 63.200 -0.062 0.000 1.131 260 S HN 0.860 nan 8.310 nan 0.000 0.467 261 Q N -0.257 119.488 119.800 -0.091 0.000 2.534 261 Q HA 0.803 5.092 4.340 -0.085 0.000 0.290 261 Q C -1.525 174.430 176.000 -0.076 0.000 0.991 261 Q CA -0.971 54.768 55.803 -0.107 0.000 0.783 261 Q CB 1.857 30.533 28.738 -0.103 0.000 1.470 261 Q HN 1.248 nan 8.270 nan 0.000 0.406 262 S N 0.280 115.934 115.700 -0.076 0.000 2.570 262 S HA 0.712 5.131 4.470 -0.085 0.000 0.270 262 S C -1.398 173.176 174.600 -0.043 0.000 1.149 262 S CA -1.031 57.140 58.200 -0.048 0.000 0.837 262 S CB 2.306 65.485 63.200 -0.035 0.000 1.124 262 S HN 0.826 nan 8.310 nan 0.000 0.465 263 R N 1.146 121.630 120.500 -0.028 0.000 2.480 263 R HA 0.617 4.906 4.340 -0.085 0.000 0.306 263 R C 0.126 176.420 176.300 -0.011 0.000 0.958 263 R CA -0.315 55.771 56.100 -0.023 0.000 0.861 263 R CB 1.748 32.033 30.300 -0.026 0.000 1.171 263 R HN 0.998 nan 8.270 nan 0.000 0.445 264 S N 2.930 118.630 115.700 -0.001 0.000 2.617 264 S HA 0.223 4.642 4.470 -0.085 0.000 0.259 264 S C -0.028 174.573 174.600 0.001 0.000 1.301 264 S CA -0.574 57.635 58.200 0.014 0.000 0.984 264 S CB 0.847 64.070 63.200 0.038 0.000 0.954 264 S HN 0.601 nan 8.310 nan 0.000 0.572 265 K N 0.466 120.873 120.400 0.011 0.000 2.230 265 K HA 0.078 4.347 4.320 -0.085 0.000 0.253 265 K C 0.427 177.019 176.600 -0.013 0.000 1.008 265 K CA -0.238 56.049 56.287 0.000 0.000 0.910 265 K CB 0.161 32.671 32.500 0.017 0.000 0.994 265 K HN 0.659 nan 8.250 nan 0.000 0.495 266 Q N 1.870 121.645 119.800 -0.040 0.000 2.274 266 Q HA -0.096 4.193 4.340 -0.085 0.000 0.280 266 Q C 0.529 176.507 176.000 -0.037 0.000 1.047 266 Q CA 0.276 56.025 55.803 -0.090 0.000 0.907 266 Q CB 0.633 29.300 28.738 -0.118 0.000 1.171 266 Q HN 0.580 nan 8.270 nan 0.000 0.381 267 M N 5.027 124.599 119.600 -0.048 0.000 2.412 267 M HA 0.164 4.593 4.480 -0.085 0.000 0.263 267 M C -0.560 175.762 176.300 0.038 0.000 1.122 267 M CA 0.686 56.037 55.300 0.084 0.000 1.179 267 M CB 0.566 33.260 32.600 0.158 0.000 1.335 267 M HN 0.602 nan 8.290 nan 0.000 0.465 268 F N -1.579 118.172 119.950 -0.332 0.000 2.603 268 F HA 0.624 5.098 4.527 -0.088 0.000 0.317 268 F C -0.549 175.097 175.800 -0.256 0.000 1.066 268 F CA -1.340 56.355 58.000 -0.508 0.000 0.941 268 F CB 1.035 39.443 39.000 -0.986 0.000 1.291 268 F HN -0.239 nan 8.300 nan 0.000 0.472 269 S N 1.618 117.235 115.700 -0.139 0.000 2.448 269 S HA 0.275 4.694 4.470 -0.085 0.000 0.279 269 S C 0.770 175.293 174.600 -0.128 0.000 1.195 269 S CA -0.580 57.521 58.200 -0.164 0.000 1.051 269 S CB 0.754 63.939 63.200 -0.025 0.000 0.948 269 S HN 0.634 nan 8.310 nan 0.000 0.493 270 V N 5.642 125.369 119.914 -0.311 0.000 2.332 270 V HA -0.142 3.927 4.120 -0.085 0.000 0.248 270 V C 2.988 179.025 176.094 -0.095 0.000 1.055 270 V CA 2.555 64.750 62.300 -0.174 0.000 1.038 270 V CB -1.309 30.367 31.823 -0.244 0.000 0.651 270 V HN 0.941 nan 8.190 nan 0.000 0.450 271 K N -0.631 119.712 120.400 -0.095 0.000 2.062 271 K HA -0.173 4.096 4.320 -0.085 0.000 0.205 271 K C 1.737 178.325 176.600 -0.019 0.000 1.051 271 K CA 1.768 58.015 56.287 -0.067 0.000 0.941 271 K CB -0.516 31.948 32.500 -0.060 0.000 0.719 271 K HN 0.585 nan 8.250 nan 0.000 0.440 272 D N -0.683 119.725 120.400 0.014 0.000 2.355 272 D HA 0.074 4.663 4.640 -0.085 0.000 0.206 272 D C -0.288 176.125 176.300 0.189 0.000 1.010 272 D CA 0.544 54.584 54.000 0.067 0.000 0.875 272 D CB 0.740 41.561 40.800 0.035 0.000 0.966 272 D HN 0.432 nan 8.370 nan 0.000 0.512 273 D N 0.126 120.634 120.400 0.180 0.000 3.285 273 D HA 0.118 4.707 4.640 -0.085 0.000 0.273 273 D C -2.724 173.628 176.300 0.086 0.000 1.295 273 D CA -1.438 52.719 54.000 0.262 0.000 0.762 273 D CB 1.104 42.109 40.800 0.341 0.000 1.379 273 D HN -0.110 nan 8.370 nan 0.000 0.612 274 P HA 0.157 nan 4.420 nan 0.000 0.268 274 P C 0.376 177.388 177.300 -0.480 0.000 1.204 274 P CA -0.224 62.665 63.100 -0.352 0.000 0.768 274 P CB 0.733 31.959 31.700 -0.790 0.000 0.842 275 I N -0.690 119.454 120.570 -0.711 0.000 2.577 275 I HA 0.438 4.557 4.170 -0.085 0.000 0.300 275 I C 0.110 176.079 176.117 -0.246 0.000 0.990 275 I CA -1.105 59.912 61.300 -0.472 0.000 1.283 275 I CB 0.297 37.840 38.000 -0.761 0.000 1.411 275 I HN 0.006 nan 8.210 nan 0.000 0.515 276 F N 3.677 123.641 119.950 0.023 0.000 2.518 276 F HA 0.198 4.673 4.527 -0.088 0.000 0.359 276 F C 1.574 177.433 175.800 0.098 0.000 1.118 276 F CA -0.246 57.814 58.000 0.100 0.000 1.287 276 F CB 0.709 39.784 39.000 0.125 0.000 1.132 276 F HN 0.541 nan 8.300 nan 0.000 0.587 277 I N 0.393 121.116 120.570 0.256 0.000 2.676 277 I HA 0.107 4.226 4.170 -0.085 0.000 0.259 277 I C 1.108 177.450 176.117 0.375 0.000 1.194 277 I CA 0.269 61.706 61.300 0.229 0.000 1.473 277 I CB -0.682 37.393 38.000 0.125 0.000 1.096 277 I HN 0.438 nan 8.210 nan 0.000 0.443 278 A N 4.298 127.343 122.820 0.375 0.000 2.491 278 A HA 0.381 4.650 4.320 -0.085 0.000 0.261 278 A C -2.224 175.480 177.584 0.199 0.000 1.101 278 A CA -1.007 51.210 52.037 0.300 0.000 0.772 278 A CB -0.742 18.425 19.000 0.279 0.000 1.043 278 A HN 0.278 nan 8.150 nan 0.000 0.501 279 P HA 0.401 nan 4.420 nan 0.000 0.282 279 P C -0.655 176.568 177.300 -0.128 0.000 1.249 279 P CA -0.327 62.622 63.100 -0.252 0.000 0.806 279 P CB 1.565 33.146 31.700 -0.199 0.000 0.984 280 A N 3.708 126.428 122.820 -0.167 0.000 2.478 280 A HA 0.394 4.663 4.320 -0.085 0.000 0.327 280 A C -0.448 177.162 177.584 0.044 0.000 1.431 280 A CA -0.475 51.558 52.037 -0.007 0.000 1.014 280 A CB -0.723 18.302 19.000 0.043 0.000 1.143 280 A HN 0.518 nan 8.150 nan 0.000 0.532 281 L N 2.610 123.863 121.223 0.051 0.000 2.272 281 L HA 0.478 4.767 4.340 -0.085 0.000 0.289 281 L C -0.292 176.640 176.870 0.104 0.000 1.032 281 L CA -0.051 54.837 54.840 0.080 0.000 0.810 281 L CB 0.986 43.096 42.059 0.086 0.000 1.205 281 L HN 0.659 nan 8.230 nan 0.000 0.422 282 D N 2.322 122.784 120.400 0.104 0.000 2.478 282 D HA 0.143 4.732 4.640 -0.085 0.000 0.263 282 D C 0.765 177.103 176.300 0.062 0.000 1.153 282 D CA -0.336 53.702 54.000 0.063 0.000 1.038 282 D CB 1.470 42.291 40.800 0.035 0.000 1.120 282 D HN 0.589 nan 8.370 nan 0.000 0.564 283 K N -0.253 120.156 120.400 0.015 0.000 2.097 283 K HA -0.163 4.106 4.320 -0.085 0.000 0.206 283 K C 0.351 176.945 176.600 -0.011 0.000 1.049 283 K CA 1.846 58.153 56.287 0.033 0.000 0.933 283 K CB 0.119 32.620 32.500 0.001 0.000 0.717 283 K HN 0.413 nan 8.250 nan 0.000 0.442 284 D N -0.573 119.650 120.400 -0.294 0.000 2.556 284 D HA 0.056 4.645 4.640 -0.085 0.000 0.237 284 D C -0.679 174.769 176.300 -1.420 0.000 1.296 284 D CA -0.410 53.116 54.000 -0.790 0.000 0.807 284 D CB 0.161 40.738 40.800 -0.371 0.000 1.084 284 D HN 0.340 nan 8.370 nan 0.000 0.510 285 K N -0.915 118.889 120.400 -0.993 0.000 2.575 285 K HA 0.790 5.059 4.320 -0.085 0.000 0.279 285 K C -1.757 174.733 176.600 -0.184 0.000 0.969 285 K CA -1.148 54.759 56.287 -0.634 0.000 0.868 285 K CB 2.014 34.280 32.500 -0.390 0.000 1.457 285 K HN -0.038 nan 8.250 nan 0.000 0.426 286 A N 1.983 124.773 122.820 -0.051 0.000 2.371 286 A HA 0.575 4.844 4.320 -0.085 0.000 0.311 286 A C -1.251 176.076 177.584 -0.429 0.000 1.068 286 A CA -0.787 51.164 52.037 -0.144 0.000 0.744 286 A CB 0.785 19.791 19.000 0.010 0.000 1.239 286 A HN 0.737 nan 8.150 nan 0.000 0.435 287 H N 0.826 119.745 119.070 -0.251 0.000 2.499 287 H HA 0.634 5.137 4.556 -0.090 0.000 0.340 287 H C -1.524 173.522 175.328 -0.470 0.000 1.148 287 H CA -0.079 55.871 56.048 -0.163 0.000 1.215 287 H CB 1.553 31.309 29.762 -0.010 0.000 1.529 287 H HN 0.544 nan 8.280 nan 0.000 0.510 288 F N 0.589 120.660 119.950 0.202 0.000 2.565 288 F HA 0.310 4.783 4.527 -0.090 0.000 0.313 288 F C 0.199 176.064 175.800 0.109 0.000 1.091 288 F CA -1.117 56.963 58.000 0.133 0.000 0.915 288 F CB 1.895 40.941 39.000 0.078 0.000 1.208 288 F HN 0.270 nan 8.300 nan 0.000 0.453 289 V N -0.302 119.770 119.914 0.262 0.000 2.732 289 V HA 0.897 4.966 4.120 -0.085 0.000 0.310 289 V C -0.191 176.114 176.094 0.350 0.000 1.053 289 V CA -0.662 61.743 62.300 0.176 0.000 0.957 289 V CB 1.387 33.214 31.823 0.006 0.000 1.018 289 V HN 0.856 nan 8.190 nan 0.000 0.452 290 S N 2.068 117.947 115.700 0.299 0.000 2.718 290 S HA 0.491 4.910 4.470 -0.085 0.000 0.300 290 S C 0.580 175.381 174.600 0.336 0.000 1.117 290 S CA -0.569 57.807 58.200 0.294 0.000 1.002 290 S CB 1.001 64.370 63.200 0.282 0.000 1.092 290 S HN 0.720 nan 8.310 nan 0.000 0.542 291 Y N -0.383 119.793 120.300 -0.207 0.000 2.298 291 Y HA -0.187 4.310 4.550 -0.088 0.000 0.287 291 Y C 1.038 176.690 175.900 -0.413 0.000 1.164 291 Y CA 1.446 59.285 58.100 -0.436 0.000 1.229 291 Y CB -0.253 37.663 38.460 -0.908 0.000 0.977 291 Y HN 0.718 nan 8.280 nan 0.000 0.538 292 Y N -1.194 119.231 120.300 0.208 0.000 2.555 292 Y HA 0.332 4.829 4.550 -0.089 0.000 0.259 292 Y C 1.443 177.392 175.900 0.081 0.000 1.179 292 Y CA 0.028 58.199 58.100 0.118 0.000 1.230 292 Y CB 0.751 39.272 38.460 0.102 0.000 1.146 292 Y HN 0.093 nan 8.280 nan 0.000 0.526 293 G N 0.525 109.418 108.800 0.155 0.000 2.137 293 G HA2 -0.267 3.642 3.960 -0.085 0.000 0.237 293 G HA3 -0.267 3.642 3.960 -0.085 0.000 0.237 293 G C -0.200 174.705 174.900 0.008 0.000 1.002 293 G CA -0.285 44.849 45.100 0.057 0.000 0.702 293 G HN 0.293 nan 8.290 nan 0.000 0.515 294 N N -0.759 117.962 118.700 0.034 0.000 2.476 294 N HA 0.641 5.330 4.740 -0.085 0.000 0.275 294 N C 0.039 175.378 175.510 -0.285 0.000 1.190 294 N CA -0.154 52.816 53.050 -0.134 0.000 0.977 294 N CB 1.811 40.259 38.487 -0.065 0.000 1.200 294 N HN 0.157 nan 8.380 nan 0.000 0.515 295 V N 1.510 121.025 119.914 -0.666 0.000 2.540 295 V HA 0.432 4.501 4.120 -0.085 0.000 0.302 295 V C -1.108 174.613 176.094 -0.621 0.000 1.035 295 V CA -0.676 61.204 62.300 -0.699 0.000 0.873 295 V CB 0.821 31.758 31.823 -1.476 0.000 0.992 295 V HN 0.491 nan 8.190 nan 0.000 0.428 296 Y N 1.132 121.449 120.300 0.029 0.000 2.524 296 Y HA 0.732 5.245 4.550 -0.062 0.000 0.344 296 Y C 0.454 176.538 175.900 0.306 0.000 1.012 296 Y CA -0.596 57.615 58.100 0.186 0.000 1.068 296 Y CB 2.566 41.138 38.460 0.187 0.000 1.249 296 Y HN 0.578 nan 8.280 nan 0.000 0.468 297 S N 1.026 116.987 115.700 0.435 0.000 2.536 297 S HA 0.835 5.254 4.470 -0.085 0.000 0.287 297 S C -1.231 173.534 174.600 0.275 0.000 1.101 297 S CA -0.881 57.488 58.200 0.282 0.000 0.950 297 S CB 1.702 65.026 63.200 0.207 0.000 1.056 297 S HN 0.716 nan 8.310 nan 0.000 0.481 298 A N 2.126 125.097 122.820 0.251 0.000 2.311 298 A HA 0.609 4.878 4.320 -0.085 0.000 0.306 298 A C -0.992 176.700 177.584 0.179 0.000 1.189 298 A CA -0.604 51.595 52.037 0.271 0.000 0.791 298 A CB 0.557 19.802 19.000 0.408 0.000 1.172 298 A HN 0.693 nan 8.150 nan 0.000 0.481 299 D N 2.972 123.432 120.400 0.100 0.000 2.329 299 D HA 0.419 5.009 4.640 -0.085 0.000 0.232 299 D C -0.613 175.708 176.300 0.034 0.000 1.088 299 D CA -0.269 53.700 54.000 -0.052 0.000 0.835 299 D CB 0.576 41.351 40.800 -0.041 0.000 1.078 299 D HN 0.412 nan 8.370 nan 0.000 0.495 300 F N 1.635 121.601 119.950 0.025 0.000 2.881 300 F HA 0.223 4.701 4.527 -0.083 0.000 0.343 300 F C 1.573 177.383 175.800 0.017 0.000 1.233 300 F CA -0.723 57.291 58.000 0.023 0.000 1.262 300 F CB -0.329 38.688 39.000 0.028 0.000 0.980 300 F HN 0.164 nan 8.300 nan 0.000 0.506 301 S N -0.458 115.179 115.700 -0.105 0.000 2.399 301 S HA 0.146 4.565 4.470 -0.085 0.000 0.231 301 S C 1.184 175.800 174.600 0.026 0.000 1.022 301 S CA 0.630 58.796 58.200 -0.056 0.000 0.983 301 S CB -0.699 62.456 63.200 -0.075 0.000 0.803 301 S HN 0.568 nan 8.310 nan 0.000 0.480 302 G N 0.141 108.969 108.800 0.048 0.000 2.601 302 G HA2 0.459 4.368 3.960 -0.085 0.000 0.317 302 G HA3 0.459 4.368 3.960 -0.085 0.000 0.317 302 G C -0.310 174.634 174.900 0.074 0.000 1.246 302 G CA -0.340 44.791 45.100 0.052 0.000 1.012 302 G HN 0.079 nan 8.290 nan 0.000 0.494 303 D N -0.078 120.351 120.400 0.048 0.000 2.178 303 D HA 0.098 4.687 4.640 -0.085 0.000 0.202 303 D C 1.415 177.737 176.300 0.036 0.000 0.974 303 D CA 1.490 55.512 54.000 0.037 0.000 0.841 303 D CB 0.074 40.884 40.800 0.017 0.000 0.953 303 D HN 0.614 nan 8.370 nan 0.000 0.478 304 E N 0.957 121.180 120.200 0.040 0.000 2.197 304 E HA 0.448 4.747 4.350 -0.085 0.000 0.281 304 E C -0.366 176.275 176.600 0.068 0.000 0.995 304 E CA -0.589 55.834 56.400 0.039 0.000 0.808 304 E CB 1.426 31.142 29.700 0.027 0.000 1.093 304 E HN -0.098 nan 8.360 nan 0.000 0.394 305 V N 4.324 124.286 119.914 0.079 0.000 2.508 305 V HA 0.255 4.324 4.120 -0.085 0.000 0.281 305 V C 0.034 176.186 176.094 0.097 0.000 1.041 305 V CA -0.702 61.671 62.300 0.122 0.000 1.016 305 V CB 1.029 32.933 31.823 0.135 0.000 0.984 305 V HN 0.644 nan 8.190 nan 0.000 0.478 306 K N 4.495 124.955 120.400 0.099 0.000 2.213 306 K HA 0.575 4.844 4.320 -0.085 0.000 0.270 306 K C -0.462 176.205 176.600 0.111 0.000 1.002 306 K CA -0.393 55.945 56.287 0.085 0.000 0.868 306 K CB 1.844 34.382 32.500 0.063 0.000 1.093 306 K HN 0.577 nan 8.250 nan 0.000 0.454 307 V N -1.143 118.842 119.914 0.118 0.000 2.769 307 V HA 0.711 4.780 4.120 -0.085 0.000 0.312 307 V C -0.418 175.778 176.094 0.170 0.000 1.058 307 V CA -0.672 61.724 62.300 0.160 0.000 0.952 307 V CB 2.076 33.995 31.823 0.160 0.000 1.019 307 V HN 0.683 nan 8.190 nan 0.000 0.445 308 D N 0.027 120.563 120.400 0.226 0.000 2.615 308 D HA 0.765 5.354 4.640 -0.085 0.000 0.267 308 D C -0.281 176.191 176.300 0.287 0.000 1.236 308 D CA 0.966 55.099 54.000 0.222 0.000 0.839 308 D CB 2.066 42.973 40.800 0.179 0.000 1.380 308 D HN 1.633 nan 8.370 nan 0.000 0.433 309 G N 0.716 109.640 108.800 0.206 0.000 2.459 309 G HA2 0.190 4.099 3.960 -0.085 0.000 0.685 309 G HA3 0.190 4.099 3.960 -0.085 0.000 0.685 309 G C -3.018 171.900 174.900 0.029 0.000 1.303 309 G CA -0.732 44.380 45.100 0.020 0.000 0.907 309 G HN 0.444 nan 8.290 nan 0.000 0.632 310 P HA 0.610 nan 4.420 nan 0.000 0.290 310 P C -0.438 176.824 177.300 -0.065 0.000 1.283 310 P CA -0.640 62.169 63.100 -0.485 0.000 0.869 310 P CB 0.982 32.441 31.700 -0.402 0.000 1.100 311 W N 0.378 121.565 121.300 -0.188 0.000 2.706 311 W HA 0.598 5.254 4.660 -0.008 0.000 0.346 311 W C -1.039 175.449 176.519 -0.053 0.000 1.071 311 W CA -1.161 56.136 57.345 -0.080 0.000 1.206 311 W CB 0.918 30.352 29.460 -0.043 0.000 1.413 311 W HN 0.277 nan 8.180 nan 0.000 0.542 312 S N 1.540 117.383 115.700 0.238 0.000 2.508 312 S HA 0.317 4.736 4.470 -0.085 0.000 0.284 312 S C 0.894 175.594 174.600 0.167 0.000 1.192 312 S CA -0.669 57.588 58.200 0.096 0.000 1.070 312 S CB 0.957 64.234 63.200 0.128 0.000 1.004 312 S HN 0.539 nan 8.310 nan 0.000 0.493 313 L N 3.873 125.108 121.223 0.021 0.000 2.362 313 L HA 0.124 4.413 4.340 -0.085 0.000 0.219 313 L C 0.072 177.132 176.870 0.316 0.000 1.134 313 L CA 0.646 55.579 54.840 0.155 0.000 0.807 313 L CB -0.331 41.779 42.059 0.085 0.000 0.927 313 L HN 0.497 nan 8.230 nan 0.000 0.447 314 L N 0.448 121.821 121.223 0.251 0.000 2.309 314 L HA 0.282 4.571 4.340 -0.085 0.000 0.282 314 L C -0.024 176.939 176.870 0.154 0.000 1.036 314 L CA -0.813 54.181 54.840 0.258 0.000 0.806 314 L CB 1.071 43.271 42.059 0.234 0.000 1.220 314 L HN 0.121 nan 8.230 nan 0.000 0.429 315 N N 0.338 119.092 118.700 0.091 0.000 2.495 315 N HA 0.146 4.835 4.740 -0.085 0.000 0.294 315 N C 0.242 175.794 175.510 0.071 0.000 1.276 315 N CA -0.585 52.494 53.050 0.049 0.000 0.973 315 N CB 0.383 38.860 38.487 -0.017 0.000 1.143 315 N HN 0.478 nan 8.380 nan 0.000 0.589 316 D N -0.838 119.592 120.400 0.049 0.000 2.117 316 D HA -0.188 4.401 4.640 -0.085 0.000 0.198 316 D C 1.262 177.608 176.300 0.076 0.000 0.982 316 D CA 1.184 55.219 54.000 0.059 0.000 0.828 316 D CB -0.485 40.339 40.800 0.039 0.000 0.967 316 D HN 0.839 nan 8.370 nan 0.000 0.464 317 E N 0.799 121.035 120.200 0.060 0.000 2.077 317 E HA -0.197 4.102 4.350 -0.085 0.000 0.193 317 E C 1.215 177.910 176.600 0.157 0.000 0.989 317 E CA 1.198 57.646 56.400 0.080 0.000 0.800 317 E CB 0.148 29.867 29.700 0.033 0.000 0.746 317 E HN 0.072 nan 8.360 nan 0.000 0.452 318 D N 0.093 120.585 120.400 0.154 0.000 2.117 318 D HA -0.133 4.456 4.640 -0.085 0.000 0.197 318 D C 2.042 178.585 176.300 0.405 0.000 0.987 318 D CA 1.032 55.222 54.000 0.318 0.000 0.829 318 D CB -0.206 40.766 40.800 0.287 0.000 0.961 318 D HN 0.019 nan 8.370 nan 0.000 0.460 319 K N 0.556 121.104 120.400 0.245 0.000 2.209 319 K HA 0.031 4.300 4.320 -0.085 0.000 0.204 319 K C 2.260 178.959 176.600 0.165 0.000 1.048 319 K CA 0.792 57.194 56.287 0.192 0.000 0.940 319 K CB -0.651 31.927 32.500 0.131 0.000 0.729 319 K HN 0.342 nan 8.250 nan 0.000 0.451 320 A N 0.937 123.855 122.820 0.164 0.000 1.969 320 A HA -0.064 4.205 4.320 -0.085 0.000 0.218 320 A C 1.901 179.560 177.584 0.124 0.000 1.169 320 A CA 1.260 53.372 52.037 0.125 0.000 0.635 320 A CB -0.125 18.942 19.000 0.112 0.000 0.810 320 A HN 0.178 nan 8.150 nan 0.000 0.445 321 K N -0.140 120.372 120.400 0.188 0.000 2.397 321 K HA 0.090 4.359 4.320 -0.085 0.000 0.202 321 K C -0.309 176.266 176.600 -0.042 0.000 1.022 321 K CA -0.160 56.178 56.287 0.085 0.000 1.141 321 K CB -0.025 32.562 32.500 0.144 0.000 0.857 321 K HN 0.512 nan 8.250 nan 0.000 0.514 322 N N 0.663 119.406 118.700 0.072 0.000 2.740 322 N HA -0.181 4.508 4.740 -0.085 0.000 0.248 322 N C -1.002 174.490 175.510 -0.029 0.000 1.062 322 N CA 0.617 53.687 53.050 0.033 0.000 0.704 322 N CB -1.276 37.204 38.487 -0.011 0.000 0.968 322 N HN 0.243 nan 8.380 nan 0.000 0.547 323 W N 0.565 121.872 121.300 0.012 0.000 2.264 323 W HA 0.293 4.904 4.660 -0.082 0.000 0.331 323 W C 1.159 177.552 176.519 -0.210 0.000 1.364 323 W CA -0.035 57.252 57.345 -0.096 0.000 1.253 323 W CB 0.553 30.031 29.460 0.030 0.000 1.215 323 W HN 0.053 nan 8.180 nan 0.000 0.561 324 V N 1.655 121.442 119.914 -0.212 0.000 3.188 324 V HA 0.670 4.739 4.120 -0.085 0.000 0.305 324 V C -2.847 172.997 176.094 -0.416 0.000 1.232 324 V CA -3.443 58.702 62.300 -0.258 0.000 1.043 324 V CB 1.788 33.490 31.823 -0.202 0.000 1.068 324 V HN 0.229 nan 8.190 nan 0.000 0.439 325 P HA 0.639 nan 4.420 nan 0.000 0.274 325 P C -0.163 177.100 177.300 -0.062 0.000 1.237 325 P CA 0.301 63.258 63.100 -0.239 0.000 0.793 325 P CB 1.079 32.594 31.700 -0.308 0.000 0.977 326 G N -0.756 108.044 108.800 0.001 0.000 2.703 326 G HA2 0.651 4.560 3.960 -0.085 0.000 0.294 326 G HA3 0.651 4.560 3.960 -0.085 0.000 0.294 326 G C -0.911 173.993 174.900 0.006 0.000 1.451 326 G CA -0.199 44.972 45.100 0.118 0.000 0.869 326 G HN 0.796 nan 8.290 nan 0.000 0.516 327 G N -0.757 108.013 108.800 -0.050 0.000 2.302 327 G HA2 0.357 4.266 3.960 -0.085 0.000 0.264 327 G HA3 0.357 4.266 3.960 -0.085 0.000 0.264 327 G C -0.570 174.239 174.900 -0.152 0.000 1.335 327 G CA 0.146 45.230 45.100 -0.026 0.000 0.982 327 G HN 0.752 nan 8.290 nan 0.000 0.473 328 Y N -0.070 120.326 120.300 0.161 0.000 3.131 328 Y HA 0.394 4.894 4.550 -0.084 0.000 0.163 328 Y C 1.559 177.599 175.900 0.233 0.000 0.886 328 Y CA 0.167 58.358 58.100 0.152 0.000 1.800 328 Y CB 0.326 38.694 38.460 -0.154 0.000 1.321 328 Y HN 0.307 nan 8.280 nan 0.000 0.387 329 N N 2.987 121.869 118.700 0.303 0.000 3.050 329 N HA 0.124 4.813 4.740 -0.085 0.000 0.289 329 N C 0.562 176.190 175.510 0.196 0.000 1.209 329 N CA 0.211 53.411 53.050 0.251 0.000 1.154 329 N CB 0.228 38.822 38.487 0.179 0.000 1.444 329 N HN 0.488 nan 8.380 nan 0.000 0.529 330 L N -0.820 120.482 121.223 0.131 0.000 2.607 330 L HA 0.283 4.572 4.340 -0.085 0.000 0.228 330 L C 0.358 177.061 176.870 -0.278 0.000 1.123 330 L CA -0.008 54.841 54.840 0.015 0.000 0.890 330 L CB 0.224 42.251 42.059 -0.054 0.000 1.103 330 L HN -0.065 nan 8.230 nan 0.000 0.468 331 V N -2.529 117.288 119.914 -0.162 0.000 3.126 331 V HA 1.053 5.122 4.120 -0.085 0.000 0.314 331 V C -0.077 175.972 176.094 -0.075 0.000 1.138 331 V CA 0.064 62.270 62.300 -0.157 0.000 1.034 331 V CB 1.215 32.982 31.823 -0.094 0.000 1.075 331 V HN 0.119 nan 8.190 nan 0.000 0.442 332 G N 0.360 109.153 108.800 -0.012 0.000 2.677 332 G HA2 0.667 4.576 3.960 -0.085 0.000 0.291 332 G HA3 0.667 4.576 3.960 -0.085 0.000 0.291 332 G C -2.353 172.636 174.900 0.148 0.000 1.435 332 G CA -0.723 44.405 45.100 0.046 0.000 0.826 332 G HN 1.178 nan 8.290 nan 0.000 0.491 333 L N 0.718 122.024 121.223 0.139 0.000 2.410 333 L HA 0.563 4.852 4.340 -0.085 0.000 0.270 333 L C -0.608 176.377 176.870 0.192 0.000 0.983 333 L CA -0.851 54.099 54.840 0.184 0.000 0.822 333 L CB 2.025 44.162 42.059 0.130 0.000 1.285 333 L HN 0.721 nan 8.230 nan 0.000 0.409 334 H N 4.867 124.043 119.070 0.177 0.000 2.690 334 H HA 0.321 4.825 4.556 -0.087 0.000 0.289 334 H C 0.395 175.769 175.328 0.076 0.000 1.089 334 H CA -0.130 55.986 56.048 0.112 0.000 1.299 334 H CB 0.986 30.862 29.762 0.191 0.000 1.405 334 H HN 0.741 nan 8.280 nan 0.000 0.463 335 R N 2.940 123.305 120.500 -0.225 0.000 2.092 335 R HA -0.071 4.218 4.340 -0.085 0.000 0.231 335 R C 2.180 178.406 176.300 -0.124 0.000 1.119 335 R CA 1.229 57.260 56.100 -0.116 0.000 0.970 335 R CB 0.119 30.363 30.300 -0.094 0.000 0.864 335 R HN 0.593 nan 8.270 nan 0.000 0.440 336 A N 0.897 123.558 122.820 -0.265 0.000 1.933 336 A HA -0.163 4.106 4.320 -0.085 0.000 0.218 336 A C 2.133 179.731 177.584 0.023 0.000 1.175 336 A CA 1.954 53.924 52.037 -0.112 0.000 0.628 336 A CB -0.280 18.648 19.000 -0.120 0.000 0.814 336 A HN 0.423 nan 8.150 nan 0.000 0.444 337 S N -2.935 112.854 115.700 0.148 0.000 2.502 337 S HA 0.400 4.819 4.470 -0.085 0.000 0.215 337 S C 1.458 176.118 174.600 0.101 0.000 1.009 337 S CA 1.130 59.438 58.200 0.179 0.000 0.908 337 S CB 0.007 63.383 63.200 0.292 0.000 0.801 337 S HN 1.905 nan 8.310 nan 0.000 0.505 338 G N 1.720 110.577 108.800 0.095 0.000 2.148 338 G HA2 -0.271 3.638 3.960 -0.085 0.000 0.254 338 G HA3 -0.271 3.638 3.960 -0.085 0.000 0.254 338 G C 0.051 174.962 174.900 0.019 0.000 0.981 338 G CA 0.007 45.133 45.100 0.044 0.000 0.670 338 G HN 0.575 nan 8.290 nan 0.000 0.528 339 R N -0.207 120.339 120.500 0.076 0.000 2.347 339 R HA 0.510 4.799 4.340 -0.085 0.000 0.304 339 R C 0.505 176.784 176.300 -0.036 0.000 1.072 339 R CA -0.081 55.993 56.100 -0.043 0.000 0.980 339 R CB 0.763 31.019 30.300 -0.073 0.000 0.986 339 R HN 0.430 nan 8.270 nan 0.000 0.448 340 M N 3.487 122.982 119.600 -0.174 0.000 2.336 340 M HA 0.314 4.743 4.480 -0.085 0.000 0.342 340 M C -1.568 174.558 176.300 -0.290 0.000 1.128 340 M CA -0.642 54.599 55.300 -0.098 0.000 1.016 340 M CB 1.010 33.556 32.600 -0.090 0.000 1.665 340 M HN 0.426 nan 8.290 nan 0.000 0.445 341 Y N 3.598 123.850 120.300 -0.081 0.000 2.341 341 Y HA 0.650 5.153 4.550 -0.079 0.000 0.337 341 Y C -0.557 175.209 175.900 -0.223 0.000 1.014 341 Y CA -0.723 57.296 58.100 -0.134 0.000 1.111 341 Y CB 1.646 40.005 38.460 -0.168 0.000 1.194 341 Y HN 0.395 nan 8.280 nan 0.000 0.462 342 V N 4.133 123.968 119.914 -0.131 0.000 2.733 342 V HA 0.348 4.417 4.120 -0.085 0.000 0.306 342 V C -0.726 175.243 176.094 -0.208 0.000 1.084 342 V CA -1.512 60.651 62.300 -0.229 0.000 0.905 342 V CB 1.702 33.419 31.823 -0.177 0.000 1.010 342 V HN 0.579 nan 8.190 nan 0.000 0.424 343 F N 5.039 124.920 119.950 -0.116 0.000 2.456 343 F HA 0.570 5.047 4.527 -0.083 0.000 0.358 343 F C 0.505 176.196 175.800 -0.180 0.000 1.095 343 F CA -0.085 57.854 58.000 -0.101 0.000 1.216 343 F CB 0.937 39.904 39.000 -0.055 0.000 1.125 343 F HN 0.235 nan 8.300 nan 0.000 0.549 344 M N 4.270 123.894 119.600 0.040 0.000 2.572 344 M HA 0.378 4.807 4.480 -0.085 0.000 0.299 344 M C -0.651 175.793 176.300 0.239 0.000 1.205 344 M CA -0.641 54.590 55.300 -0.115 0.000 0.876 344 M CB 2.511 34.652 32.600 -0.765 0.000 1.728 344 M HN 0.628 nan 8.290 nan 0.000 0.458 345 H N -0.380 118.758 119.070 0.113 0.000 2.961 345 H HA 0.684 5.191 4.556 -0.082 0.000 0.371 345 H C -3.290 171.712 175.328 -0.544 0.000 1.190 345 H CA -1.796 54.192 56.048 -0.101 0.000 1.138 345 H CB 1.861 31.608 29.762 -0.024 0.000 1.816 345 H HN 0.281 nan 8.280 nan 0.000 0.551 346 P HA 0.086 nan 4.420 nan 0.000 0.279 346 P C -0.519 176.551 177.300 -0.384 0.000 1.276 346 P CA -0.123 62.297 63.100 -1.133 0.000 0.801 346 P CB 0.795 31.749 31.700 -1.244 0.000 1.127 347 D N -2.631 117.593 120.400 -0.294 0.000 2.772 347 D HA -0.126 4.463 4.640 -0.085 0.000 0.233 347 D C 0.719 176.990 176.300 -0.048 0.000 1.143 347 D CA 1.325 55.261 54.000 -0.107 0.000 0.700 347 D CB -2.050 38.720 40.800 -0.049 0.000 1.076 347 D HN 0.648 nan 8.370 nan 0.000 0.430 348 G N 0.470 109.215 108.800 -0.091 0.000 2.432 348 G HA2 0.357 4.266 3.960 -0.085 0.000 0.239 348 G HA3 0.357 4.266 3.960 -0.085 0.000 0.239 348 G C 0.483 175.376 174.900 -0.013 0.000 1.291 348 G CA 0.284 45.346 45.100 -0.063 0.000 0.863 348 G HN 0.449 nan 8.290 nan 0.000 0.560 349 K N 0.230 120.617 120.400 -0.022 0.000 2.614 349 K HA 0.474 4.743 4.320 -0.085 0.000 0.293 349 K C -0.959 175.653 176.600 0.020 0.000 1.045 349 K CA -1.084 55.218 56.287 0.024 0.000 0.880 349 K CB 0.914 33.419 32.500 0.008 0.000 1.552 349 K HN 0.304 nan 8.250 nan 0.000 0.404 350 E N 0.264 120.506 120.200 0.070 0.000 2.606 350 E HA 0.190 4.489 4.350 -0.085 0.000 0.248 350 E C 0.734 177.354 176.600 0.033 0.000 1.005 350 E CA 2.272 58.723 56.400 0.086 0.000 0.946 350 E CB -0.337 29.419 29.700 0.093 0.000 0.928 350 E HN 0.850 nan 8.360 nan 0.000 0.494 351 G N 2.996 111.834 108.800 0.064 0.000 2.163 351 G HA2 -0.264 3.645 3.960 -0.085 0.000 0.213 351 G HA3 -0.264 3.645 3.960 -0.085 0.000 0.213 351 G C 0.707 175.418 174.900 -0.315 0.000 0.991 351 G CA 0.470 45.555 45.100 -0.025 0.000 0.653 351 G HN 0.885 nan 8.290 nan 0.000 0.518 352 T N -1.560 112.723 114.554 -0.452 0.000 3.145 352 T HA 0.229 4.528 4.350 -0.085 0.000 0.255 352 T C 1.777 176.124 174.700 -0.588 0.000 1.039 352 T CA 0.861 62.307 62.100 -1.090 0.000 0.928 352 T CB -0.518 67.617 68.868 -1.221 0.000 1.029 352 T HN 0.716 nan 8.240 nan 0.000 0.554 353 H N 1.237 120.088 119.070 -0.365 0.000 2.546 353 H HA 0.206 4.711 4.556 -0.085 0.000 0.277 353 H C 0.936 176.222 175.328 -0.070 0.000 1.004 353 H CA 0.476 56.360 56.048 -0.273 0.000 1.231 353 H CB -0.113 29.077 29.762 -0.954 0.000 1.382 353 H HN 0.414 nan 8.280 nan 0.000 0.580 354 K N 0.278 120.473 120.400 -0.342 0.000 2.455 354 K HA 0.151 4.420 4.320 -0.085 0.000 0.206 354 K C -0.614 175.965 176.600 -0.033 0.000 1.027 354 K CA -0.539 55.576 56.287 -0.286 0.000 1.113 354 K CB 0.509 32.744 32.500 -0.441 0.000 0.850 354 K HN -0.063 nan 8.250 nan 0.000 0.503 355 F N 2.548 122.290 119.950 -0.347 0.000 2.518 355 F HA 0.133 4.610 4.527 -0.084 0.000 0.359 355 F C -1.769 173.850 175.800 -0.302 0.000 1.118 355 F CA -2.847 54.903 58.000 -0.417 0.000 1.287 355 F CB -0.094 38.398 39.000 -0.847 0.000 1.132 355 F HN -0.092 nan 8.300 nan 0.000 0.587 356 P HA 0.070 nan 4.420 nan 0.000 0.266 356 P C -1.032 176.212 177.300 -0.094 0.000 1.193 356 P CA -0.174 62.839 63.100 -0.145 0.000 0.770 356 P CB 0.382 31.977 31.700 -0.174 0.000 0.836 357 A N 2.850 125.573 122.820 -0.162 0.000 2.491 357 A HA 0.350 4.619 4.320 -0.085 0.000 0.261 357 A C 1.522 179.144 177.584 0.063 0.000 1.101 357 A CA 0.456 52.477 52.037 -0.027 0.000 0.772 357 A CB -0.460 18.437 19.000 -0.172 0.000 1.043 357 A HN 0.600 nan 8.150 nan 0.000 0.501 358 A N 2.723 125.657 122.820 0.190 0.000 1.929 358 A HA 0.168 4.437 4.320 -0.085 0.000 0.216 358 A C 0.829 178.603 177.584 0.317 0.000 1.176 358 A CA 1.243 53.422 52.037 0.236 0.000 0.628 358 A CB -0.027 19.132 19.000 0.264 0.000 0.816 358 A HN 0.838 nan 8.150 nan 0.000 0.444 359 E N -1.711 118.714 120.200 0.375 0.000 2.413 359 E HA 0.573 4.873 4.350 -0.085 0.000 0.277 359 E C -1.644 175.150 176.600 0.323 0.000 0.958 359 E CA -0.699 55.917 56.400 0.359 0.000 0.779 359 E CB 1.918 31.898 29.700 0.467 0.000 1.278 359 E HN 0.245 nan 8.360 nan 0.000 0.456 360 I N 1.498 122.258 120.570 0.317 0.000 2.354 360 I HA 0.325 4.444 4.170 -0.085 0.000 0.292 360 I C -0.836 175.495 176.117 0.357 0.000 0.989 360 I CA -0.687 60.782 61.300 0.280 0.000 1.188 360 I CB 0.635 38.741 38.000 0.176 0.000 1.342 360 I HN 0.244 nan 8.210 nan 0.000 0.457 361 W N 5.552 126.815 121.300 -0.062 0.000 2.438 361 W HA 0.527 5.131 4.660 -0.093 0.000 0.324 361 W C -0.509 175.881 176.519 -0.216 0.000 1.119 361 W CA -0.975 56.284 57.345 -0.143 0.000 1.221 361 W CB 1.140 30.507 29.460 -0.155 0.000 1.253 361 W HN 0.006 nan 8.180 nan 0.000 0.555 362 V N 5.826 125.693 119.914 -0.080 0.000 2.357 362 V HA 0.398 4.467 4.120 -0.085 0.000 0.284 362 V C -0.013 175.941 176.094 -0.234 0.000 1.018 362 V CA -0.905 61.180 62.300 -0.359 0.000 0.841 362 V CB 0.880 32.454 31.823 -0.415 0.000 0.991 362 V HN 0.322 nan 8.190 nan 0.000 0.437 363 M N 3.440 122.914 119.600 -0.210 0.000 2.294 363 M HA 0.444 4.873 4.480 -0.085 0.000 0.335 363 M C -0.463 175.783 176.300 -0.089 0.000 1.079 363 M CA -0.682 54.585 55.300 -0.055 0.000 0.982 363 M CB 1.527 34.194 32.600 0.112 0.000 1.651 363 M HN 0.559 nan 8.290 nan 0.000 0.437 364 D N 2.539 122.889 120.400 -0.084 0.000 2.336 364 D HA 0.116 4.705 4.640 -0.085 0.000 0.249 364 D C 0.952 177.178 176.300 -0.124 0.000 1.213 364 D CA 0.174 54.112 54.000 -0.104 0.000 0.870 364 D CB 1.208 41.940 40.800 -0.114 0.000 1.076 364 D HN 0.763 nan 8.370 nan 0.000 0.483 365 T N 1.209 115.698 114.554 -0.109 0.000 3.055 365 T HA -0.033 4.266 4.350 -0.085 0.000 0.265 365 T C 1.515 176.090 174.700 -0.209 0.000 1.111 365 T CA 0.659 62.681 62.100 -0.130 0.000 1.118 365 T CB 0.245 68.980 68.868 -0.221 0.000 0.909 365 T HN 0.305 nan 8.240 nan 0.000 0.501 366 K N 1.402 121.703 120.400 -0.165 0.000 2.021 366 K HA -0.014 4.255 4.320 -0.085 0.000 0.205 366 K C 2.733 179.196 176.600 -0.228 0.000 1.047 366 K CA 1.714 57.907 56.287 -0.157 0.000 0.943 366 K CB -0.376 32.067 32.500 -0.096 0.000 0.725 366 K HN 0.549 nan 8.250 nan 0.000 0.439 367 T N -1.107 113.312 114.554 -0.225 0.000 3.088 367 T HA 0.073 4.372 4.350 -0.085 0.000 0.259 367 T C 0.365 174.852 174.700 -0.354 0.000 1.122 367 T CA 0.102 62.062 62.100 -0.233 0.000 1.095 367 T CB -0.188 68.582 68.868 -0.163 0.000 0.930 367 T HN 0.155 nan 8.240 nan 0.000 0.508 368 K N 0.848 120.917 120.400 -0.553 0.000 3.117 368 K HA -0.127 4.142 4.320 -0.085 0.000 0.269 368 K C -0.680 175.687 176.600 -0.389 0.000 1.098 368 K CA 0.444 56.139 56.287 -0.985 0.000 0.785 368 K CB -1.154 30.568 32.500 -1.297 0.000 1.242 368 K HN 0.495 nan 8.250 nan 0.000 0.491 369 Q N 0.322 120.006 119.800 -0.194 0.000 2.423 369 Q HA 0.335 4.624 4.340 -0.085 0.000 0.278 369 Q C -0.468 175.500 176.000 -0.053 0.000 1.097 369 Q CA -0.871 54.885 55.803 -0.079 0.000 0.809 369 Q CB 1.943 30.615 28.738 -0.110 0.000 1.391 369 Q HN 0.233 nan 8.270 nan 0.000 0.428 370 R N 0.825 121.280 120.500 -0.075 0.000 2.442 370 R HA 0.198 4.487 4.340 -0.085 0.000 0.291 370 R C 0.828 177.022 176.300 -0.176 0.000 1.069 370 R CA 0.156 56.167 56.100 -0.149 0.000 1.022 370 R CB 0.439 30.554 30.300 -0.308 0.000 0.976 370 R HN 0.549 nan 8.270 nan 0.000 0.443 371 V N 0.685 120.496 119.914 -0.172 0.000 3.645 371 V HA 0.532 4.601 4.120 -0.085 0.000 0.275 371 V C 0.169 176.167 176.094 -0.160 0.000 1.356 371 V CA 0.597 62.805 62.300 -0.153 0.000 1.051 371 V CB 0.201 31.947 31.823 -0.129 0.000 0.828 371 V HN 0.704 nan 8.190 nan 0.000 0.441 372 A N 1.245 123.949 122.820 -0.193 0.000 2.605 372 A HA 0.862 5.131 4.320 -0.085 0.000 0.294 372 A C -0.790 176.667 177.584 -0.212 0.000 1.062 372 A CA -0.792 51.143 52.037 -0.170 0.000 0.682 372 A CB 1.454 20.390 19.000 -0.107 0.000 1.278 372 A HN 0.665 nan 8.150 nan 0.000 0.410 373 R N 0.765 121.153 120.500 -0.187 0.000 2.604 373 R HA 0.830 5.119 4.340 -0.085 0.000 0.281 373 R C -1.181 175.107 176.300 -0.020 0.000 1.020 373 R CA -0.558 55.455 56.100 -0.146 0.000 0.899 373 R CB 1.299 31.362 30.300 -0.396 0.000 1.205 373 R HN 1.237 nan 8.270 nan 0.000 0.450 374 I N -2.042 118.573 120.570 0.076 0.000 3.074 374 I HA 0.632 4.751 4.170 -0.085 0.000 0.310 374 I C -2.849 173.361 176.117 0.155 0.000 1.153 374 I CA -3.340 58.019 61.300 0.098 0.000 0.993 374 I CB 2.632 40.686 38.000 0.088 0.000 1.237 374 I HN 0.348 nan 8.210 nan 0.000 0.443 375 P HA 0.166 nan 4.420 nan 0.000 0.268 375 P C 0.537 177.950 177.300 0.189 0.000 1.205 375 P CA 0.015 63.221 63.100 0.177 0.000 0.771 375 P CB 0.891 32.680 31.700 0.150 0.000 0.858 376 G N 2.471 111.379 108.800 0.180 0.000 2.744 376 G HA2 -0.084 3.825 3.960 -0.085 0.000 0.211 376 G HA3 -0.084 3.825 3.960 -0.085 0.000 0.211 376 G C 0.348 175.302 174.900 0.090 0.000 1.146 376 G CA -0.261 44.930 45.100 0.152 0.000 0.787 376 G HN 0.512 nan 8.290 nan 0.000 0.534 377 R N 0.503 121.056 120.500 0.088 0.000 3.416 377 R HA -0.161 4.128 4.340 -0.085 0.000 0.263 377 R C -0.215 176.073 176.300 -0.021 0.000 1.053 377 R CA 0.616 56.746 56.100 0.050 0.000 0.705 377 R CB -2.000 28.355 30.300 0.091 0.000 1.124 377 R HN 0.458 nan 8.270 nan 0.000 0.444 378 D N -3.618 116.749 120.400 -0.055 0.000 3.012 378 D HA -0.214 4.375 4.640 -0.085 0.000 0.222 378 D C 0.372 176.551 176.300 -0.202 0.000 1.167 378 D CA 1.625 55.556 54.000 -0.115 0.000 0.854 378 D CB -1.276 39.467 40.800 -0.094 0.000 1.107 378 D HN 0.696 nan 8.370 nan 0.000 0.421 379 A N -0.240 122.393 122.820 -0.310 0.000 2.425 379 A HA 0.483 4.752 4.320 -0.085 0.000 0.242 379 A C 1.384 178.513 177.584 -0.759 0.000 1.077 379 A CA 0.070 51.801 52.037 -0.510 0.000 0.781 379 A CB 0.459 19.101 19.000 -0.597 0.000 1.020 379 A HN 0.245 nan 8.150 nan 0.000 0.494 380 L N 0.332 121.277 121.223 -0.465 0.000 2.730 380 L HA 0.199 4.488 4.340 -0.085 0.000 0.236 380 L C 0.515 177.474 176.870 0.149 0.000 1.061 380 L CA 0.407 55.144 54.840 -0.172 0.000 0.898 380 L CB 0.433 42.520 42.059 0.046 0.000 1.270 380 L HN 0.619 nan 8.230 nan 0.000 0.500 381 S N 0.205 116.042 115.700 0.229 0.000 2.595 381 S HA 0.808 5.227 4.470 -0.085 0.000 0.281 381 S C -0.675 174.192 174.600 0.445 0.000 1.117 381 S CA -0.633 57.799 58.200 0.387 0.000 0.873 381 S CB 2.523 65.817 63.200 0.156 0.000 1.108 381 S HN 0.167 nan 8.310 nan 0.000 0.477 382 M N -0.062 119.709 119.600 0.285 0.000 2.755 382 M HA 0.860 5.289 4.480 -0.085 0.000 0.273 382 M C -0.977 175.372 176.300 0.082 0.000 1.278 382 M CA -0.565 54.832 55.300 0.162 0.000 0.819 382 M CB 2.019 34.614 32.600 -0.007 0.000 1.694 382 M HN 0.525 nan 8.290 nan 0.000 0.460 383 T N 0.410 115.006 114.554 0.070 0.000 2.840 383 T HA 0.696 4.995 4.350 -0.085 0.000 0.317 383 T C -2.031 172.766 174.700 0.162 0.000 1.401 383 T CA -0.643 61.519 62.100 0.103 0.000 1.028 383 T CB 1.719 70.657 68.868 0.117 0.000 1.317 383 T HN 0.624 nan 8.240 nan 0.000 0.495 384 I N 2.963 123.627 120.570 0.157 0.000 2.509 384 I HA 0.428 4.547 4.170 -0.085 0.000 0.293 384 I C -0.325 175.790 176.117 -0.002 0.000 1.020 384 I CA -0.708 60.634 61.300 0.069 0.000 1.088 384 I CB 1.889 39.878 38.000 -0.020 0.000 1.267 384 I HN 0.720 nan 8.210 nan 0.000 0.430 385 D N 5.518 125.740 120.400 -0.296 0.000 2.349 385 D HA 0.172 4.761 4.640 -0.085 0.000 0.232 385 D C 0.557 176.689 176.300 -0.280 0.000 1.071 385 D CA -0.349 53.302 54.000 -0.581 0.000 0.832 385 D CB 1.826 41.789 40.800 -1.395 0.000 1.086 385 D HN 0.361 nan 8.370 nan 0.000 0.504 386 Q N 2.730 122.416 119.800 -0.191 0.000 2.046 386 Q HA -0.156 4.133 4.340 -0.085 0.000 0.200 386 Q C 1.688 177.619 176.000 -0.114 0.000 0.975 386 Q CA 1.532 57.245 55.803 -0.149 0.000 0.836 386 Q CB -0.056 28.594 28.738 -0.146 0.000 0.896 386 Q HN 0.581 nan 8.270 nan 0.000 0.428 387 Q N 0.175 119.905 119.800 -0.118 0.000 2.123 387 Q HA -0.050 4.239 4.340 -0.085 0.000 0.199 387 Q C 1.657 177.627 176.000 -0.050 0.000 0.966 387 Q CA 1.113 56.874 55.803 -0.071 0.000 0.845 387 Q CB 0.009 28.710 28.738 -0.061 0.000 0.907 387 Q HN 0.091 nan 8.270 nan 0.000 0.439 388 R N 0.410 120.852 120.500 -0.098 0.000 2.334 388 R HA 0.181 4.470 4.340 -0.085 0.000 0.216 388 R C -0.560 175.715 176.300 -0.043 0.000 0.905 388 R CA -0.005 56.057 56.100 -0.064 0.000 1.064 388 R CB 0.210 30.457 30.300 -0.089 0.000 1.046 388 R HN 0.159 nan 8.270 nan 0.000 0.508 389 N N 0.783 119.471 118.700 -0.021 0.000 2.708 389 N HA -0.194 4.495 4.740 -0.085 0.000 0.255 389 N C -1.212 174.275 175.510 -0.038 0.000 1.046 389 N CA 0.914 53.991 53.050 0.044 0.000 0.715 389 N CB -1.237 37.287 38.487 0.062 0.000 0.895 389 N HN 0.222 nan 8.380 nan 0.000 0.545 390 L N -0.168 120.994 121.223 -0.103 0.000 2.370 390 L HA 0.652 4.941 4.340 -0.085 0.000 0.266 390 L C 0.230 177.086 176.870 -0.023 0.000 1.002 390 L CA -0.619 54.183 54.840 -0.064 0.000 0.818 390 L CB 2.297 44.289 42.059 -0.112 0.000 1.325 390 L HN 0.154 nan 8.230 nan 0.000 0.418 391 M N 3.384 123.015 119.600 0.051 0.000 2.326 391 M HA 0.566 4.995 4.480 -0.085 0.000 0.306 391 M C -1.860 174.559 176.300 0.199 0.000 1.054 391 M CA -0.478 54.853 55.300 0.052 0.000 0.922 391 M CB 1.781 34.281 32.600 -0.168 0.000 1.632 391 M HN 0.474 nan 8.290 nan 0.000 0.436 392 L N 3.900 125.223 121.223 0.167 0.000 2.309 392 L HA 0.688 4.977 4.340 -0.085 0.000 0.282 392 L C 0.147 177.115 176.870 0.163 0.000 1.036 392 L CA -0.685 54.218 54.840 0.104 0.000 0.806 392 L CB 1.867 43.855 42.059 -0.119 0.000 1.220 392 L HN 0.783 nan 8.230 nan 0.000 0.429 393 T N 0.600 115.292 114.554 0.231 0.000 2.924 393 T HA 0.772 5.071 4.350 -0.085 0.000 0.291 393 T C -0.969 173.810 174.700 0.132 0.000 1.045 393 T CA -0.794 61.471 62.100 0.274 0.000 1.015 393 T CB 2.219 71.340 68.868 0.421 0.000 1.103 393 T HN 0.360 nan 8.240 nan 0.000 0.496 394 L N 2.044 123.322 121.223 0.090 0.000 2.470 394 L HA 0.590 4.879 4.340 -0.085 0.000 0.268 394 L C -0.615 176.224 176.870 -0.052 0.000 0.964 394 L CA -0.358 54.483 54.840 0.002 0.000 0.839 394 L CB 2.113 44.170 42.059 -0.002 0.000 1.276 394 L HN 0.884 nan 8.230 nan 0.000 0.403 395 D N 1.935 122.293 120.400 -0.071 0.000 2.395 395 D HA 0.401 4.990 4.640 -0.085 0.000 0.213 395 D C 1.085 177.327 176.300 -0.096 0.000 1.110 395 D CA 0.529 54.468 54.000 -0.100 0.000 0.835 395 D CB 0.785 41.532 40.800 -0.089 0.000 0.965 395 D HN 0.934 nan 8.370 nan 0.000 0.505 396 G N -0.727 108.018 108.800 -0.090 0.000 2.339 396 G HA2 -0.179 3.730 3.960 -0.085 0.000 0.209 396 G HA3 -0.179 3.730 3.960 -0.085 0.000 0.209 396 G C 1.093 175.953 174.900 -0.067 0.000 1.015 396 G CA 0.068 45.109 45.100 -0.098 0.000 0.635 396 G HN 0.751 nan 8.290 nan 0.000 0.499 397 G N -0.315 108.451 108.800 -0.056 0.000 2.649 397 G HA2 0.351 4.260 3.960 -0.085 0.000 0.199 397 G HA3 0.351 4.260 3.960 -0.085 0.000 0.199 397 G C 0.152 175.023 174.900 -0.048 0.000 1.085 397 G CA 0.570 45.648 45.100 -0.036 0.000 0.804 397 G HN 0.446 nan 8.290 nan 0.000 0.671 398 N N 0.465 119.128 118.700 -0.062 0.000 2.314 398 N HA 0.546 5.235 4.740 -0.085 0.000 0.304 398 N C -1.285 174.177 175.510 -0.081 0.000 1.073 398 N CA -0.238 52.765 53.050 -0.078 0.000 0.822 398 N CB 2.990 41.440 38.487 -0.061 0.000 1.280 398 N HN -0.142 nan 8.380 nan 0.000 0.489 399 V N 2.301 122.146 119.914 -0.114 0.000 2.417 399 V HA 0.351 4.420 4.120 -0.085 0.000 0.291 399 V C -0.153 175.894 176.094 -0.077 0.000 1.024 399 V CA -0.856 61.386 62.300 -0.097 0.000 0.861 399 V CB 1.292 33.022 31.823 -0.155 0.000 0.985 399 V HN 0.543 nan 8.190 nan 0.000 0.436 400 N N 3.162 121.847 118.700 -0.025 0.000 2.430 400 N HA 0.552 5.241 4.740 -0.085 0.000 0.292 400 N C -0.928 174.546 175.510 -0.061 0.000 1.051 400 N CA -0.367 52.639 53.050 -0.073 0.000 0.917 400 N CB 2.555 41.027 38.487 -0.025 0.000 1.164 400 N HN 0.363 nan 8.380 nan 0.000 0.484 401 V N 2.867 122.687 119.914 -0.157 0.000 2.384 401 V HA 0.382 4.451 4.120 -0.085 0.000 0.287 401 V C -0.942 175.054 176.094 -0.163 0.000 1.020 401 V CA -0.599 61.672 62.300 -0.048 0.000 0.850 401 V CB 0.168 32.016 31.823 0.042 0.000 0.987 401 V HN 0.516 nan 8.190 nan 0.000 0.436 402 Y N 1.711 122.039 120.300 0.046 0.000 2.429 402 Y HA 0.490 4.991 4.550 -0.082 0.000 0.342 402 Y C 0.081 175.990 175.900 0.015 0.000 1.004 402 Y CA -0.968 57.152 58.100 0.033 0.000 1.075 402 Y CB 1.734 40.209 38.460 0.025 0.000 1.214 402 Y HN 0.666 nan 8.280 nan 0.000 0.455 403 D N 3.553 124.058 120.400 0.174 0.000 2.316 403 D HA 0.198 4.787 4.640 -0.085 0.000 0.245 403 D C 0.062 176.406 176.300 0.074 0.000 1.171 403 D CA -0.260 53.797 54.000 0.095 0.000 0.856 403 D CB 0.570 41.416 40.800 0.076 0.000 1.090 403 D HN 0.569 nan 8.370 nan 0.000 0.476 404 I N 1.075 121.642 120.570 -0.005 0.000 3.762 404 I HA 0.206 4.325 4.170 -0.085 0.000 0.333 404 I C 1.068 177.096 176.117 -0.148 0.000 1.566 404 I CA -0.473 60.788 61.300 -0.065 0.000 1.129 404 I CB 0.205 38.085 38.000 -0.199 0.000 1.218 404 I HN 0.207 nan 8.210 nan 0.000 0.456 405 S N -0.470 115.185 115.700 -0.075 0.000 2.447 405 S HA 0.054 4.473 4.470 -0.085 0.000 0.233 405 S C 0.959 175.523 174.600 -0.061 0.000 1.006 405 S CA 0.458 58.618 58.200 -0.068 0.000 0.957 405 S CB -0.253 62.944 63.200 -0.005 0.000 0.773 405 S HN 0.571 nan 8.310 nan 0.000 0.507 406 Q N 0.531 120.309 119.800 -0.037 0.000 2.297 406 Q HA 0.451 4.740 4.340 -0.085 0.000 0.269 406 Q C -2.181 173.804 176.000 -0.024 0.000 1.051 406 Q CA -2.416 53.372 55.803 -0.025 0.000 0.869 406 Q CB 0.747 29.482 28.738 -0.005 0.000 1.346 406 Q HN -0.010 nan 8.270 nan 0.000 0.457 407 P HA -0.177 nan 4.420 nan 0.000 0.216 407 P C -0.196 177.092 177.300 -0.020 0.000 1.153 407 P CA 1.349 64.425 63.100 -0.040 0.000 0.858 407 P CB 0.346 32.013 31.700 -0.056 0.000 0.789 408 E N 0.161 120.358 120.200 -0.006 0.000 2.152 408 E HA 0.176 4.476 4.350 -0.085 0.000 0.285 408 E C -2.248 174.386 176.600 0.056 0.000 1.043 408 E CA -2.679 53.730 56.400 0.016 0.000 0.839 408 E CB 0.317 30.022 29.700 0.009 0.000 1.069 408 E HN 0.056 nan 8.360 nan 0.000 0.399 409 P HA 0.065 nan 4.420 nan 0.000 0.271 409 P C -1.282 176.137 177.300 0.198 0.000 1.218 409 P CA 0.020 63.200 63.100 0.134 0.000 0.780 409 P CB 0.587 32.323 31.700 0.061 0.000 0.901 410 K N 1.792 122.334 120.400 0.236 0.000 2.413 410 K HA 0.379 4.648 4.320 -0.085 0.000 0.257 410 K C -0.751 175.969 176.600 0.200 0.000 0.946 410 K CA -1.046 55.358 56.287 0.196 0.000 0.823 410 K CB 1.407 33.969 32.500 0.102 0.000 1.109 410 K HN 0.286 nan 8.250 nan 0.000 0.427 411 L N 4.970 126.252 121.223 0.098 0.000 2.418 411 L HA 0.079 4.368 4.340 -0.085 0.000 0.274 411 L C 0.349 177.132 176.870 -0.146 0.000 1.135 411 L CA 0.548 55.228 54.840 -0.266 0.000 0.870 411 L CB 0.149 42.052 42.059 -0.261 0.000 1.154 411 L HN 0.760 nan 8.230 nan 0.000 0.462 412 L N 4.911 126.036 121.223 -0.162 0.000 2.200 412 L HA 0.262 4.551 4.340 -0.085 0.000 0.200 412 L C 0.847 177.676 176.870 -0.069 0.000 1.072 412 L CA 0.282 55.084 54.840 -0.063 0.000 0.787 412 L CB -0.267 41.791 42.059 -0.002 0.000 0.957 412 L HN 0.776 nan 8.230 nan 0.000 0.459 413 R N -1.548 118.887 120.500 -0.108 0.000 2.741 413 R HA 0.437 4.726 4.340 -0.085 0.000 0.276 413 R C -1.551 174.683 176.300 -0.110 0.000 1.028 413 R CA -0.706 55.345 56.100 -0.082 0.000 0.865 413 R CB 1.312 31.591 30.300 -0.034 0.000 1.268 413 R HN -0.314 nan 8.270 nan 0.000 0.475 414 T N 1.765 116.268 114.554 -0.085 0.000 2.841 414 T HA 0.509 4.808 4.350 -0.085 0.000 0.283 414 T C -0.264 174.389 174.700 -0.079 0.000 1.000 414 T CA -0.638 61.410 62.100 -0.087 0.000 0.977 414 T CB 1.040 69.864 68.868 -0.074 0.000 0.979 414 T HN 0.379 nan 8.240 nan 0.000 0.446 415 I N 3.069 123.573 120.570 -0.109 0.000 2.306 415 I HA 0.283 4.402 4.170 -0.085 0.000 0.288 415 I C 0.486 176.513 176.117 -0.150 0.000 1.036 415 I CA -0.569 60.641 61.300 -0.151 0.000 1.221 415 I CB 0.945 38.778 38.000 -0.279 0.000 1.385 415 I HN 0.510 nan 8.210 nan 0.000 0.472 416 E N 4.507 124.651 120.200 -0.094 0.000 2.283 416 E HA 0.364 4.663 4.350 -0.085 0.000 0.278 416 E C 0.801 177.366 176.600 -0.058 0.000 1.027 416 E CA -0.124 56.235 56.400 -0.068 0.000 0.843 416 E CB 1.217 30.892 29.700 -0.041 0.000 1.062 416 E HN 0.876 nan 8.360 nan 0.000 0.401 417 G N 2.483 111.256 108.800 -0.045 0.000 2.221 417 G HA2 -0.338 3.571 3.960 -0.085 0.000 0.265 417 G HA3 -0.338 3.571 3.960 -0.085 0.000 0.265 417 G C 0.809 175.725 174.900 0.027 0.000 1.041 417 G CA 0.301 45.396 45.100 -0.009 0.000 0.807 417 G HN 0.637 nan 8.290 nan 0.000 0.502 418 A N -1.361 121.432 122.820 -0.045 0.000 2.067 418 A HA 0.647 4.916 4.320 -0.085 0.000 0.219 418 A C 1.542 179.295 177.584 0.282 0.000 1.158 418 A CA 2.158 54.177 52.037 -0.029 0.000 0.661 418 A CB 0.026 18.820 19.000 -0.343 0.000 0.801 418 A HN 2.394 nan 8.150 nan 0.000 0.452 419 A N -1.854 121.070 122.820 0.173 0.000 2.610 419 A HA 0.606 4.875 4.320 -0.085 0.000 0.291 419 A C 0.112 177.756 177.584 0.101 0.000 1.086 419 A CA -0.100 52.059 52.037 0.205 0.000 0.677 419 A CB 0.264 19.327 19.000 0.105 0.000 1.278 419 A HN 0.093 nan 8.150 nan 0.000 0.414 420 E N -0.160 120.096 120.200 0.093 0.000 2.140 420 E HA 0.305 4.604 4.350 -0.085 0.000 0.191 420 E C 0.540 177.145 176.600 0.008 0.000 0.973 420 E CA 1.028 57.457 56.400 0.049 0.000 0.829 420 E CB 0.332 30.072 29.700 0.067 0.000 0.781 420 E HN 0.855 nan 8.360 nan 0.000 0.466 421 A N 1.297 124.111 122.820 -0.009 0.000 3.158 421 A HA 0.292 4.561 4.320 -0.085 0.000 0.302 421 A C -0.756 176.772 177.584 -0.093 0.000 1.162 421 A CA -0.429 51.577 52.037 -0.053 0.000 0.824 421 A CB 0.983 19.972 19.000 -0.019 0.000 1.322 421 A HN 0.005 nan 8.150 nan 0.000 0.510 422 S N 0.828 116.467 115.700 -0.101 0.000 2.472 422 S HA 0.737 5.156 4.470 -0.085 0.000 0.303 422 S C 0.173 174.672 174.600 -0.167 0.000 1.099 422 S CA -0.485 57.641 58.200 -0.124 0.000 1.077 422 S CB 0.786 63.940 63.200 -0.077 0.000 1.031 422 S HN 0.575 nan 8.310 nan 0.000 0.487 423 L N 3.519 124.615 121.223 -0.212 0.000 3.122 423 L HA 0.469 4.758 4.340 -0.085 0.000 0.274 423 L C 0.224 177.007 176.870 -0.145 0.000 1.222 423 L CA -0.016 54.679 54.840 -0.242 0.000 1.028 423 L CB 0.379 42.155 42.059 -0.471 0.000 1.386 423 L HN 0.618 nan 8.230 nan 0.000 0.578 424 Q N 0.988 120.728 119.800 -0.100 0.000 2.281 424 Q HA 0.484 4.773 4.340 -0.085 0.000 0.263 424 Q C -2.040 173.947 176.000 -0.022 0.000 0.989 424 Q CA -0.171 55.606 55.803 -0.044 0.000 0.852 424 Q CB 3.649 32.358 28.738 -0.049 0.000 1.337 424 Q HN -0.062 nan 8.270 nan 0.000 0.418 425 V N 3.560 123.471 119.914 -0.004 0.000 2.823 425 V HA 0.646 4.715 4.120 -0.085 0.000 0.312 425 V C -1.673 174.414 176.094 -0.012 0.000 1.072 425 V CA -0.131 62.157 62.300 -0.020 0.000 0.937 425 V CB 2.396 34.175 31.823 -0.072 0.000 1.013 425 V HN 0.924 nan 8.190 nan 0.000 0.430 426 Q N 3.977 123.780 119.800 0.005 0.000 2.379 426 Q HA 0.503 4.792 4.340 -0.085 0.000 0.278 426 Q C -1.713 174.330 176.000 0.072 0.000 1.068 426 Q CA -0.489 55.350 55.803 0.060 0.000 0.816 426 Q CB 3.017 31.820 28.738 0.108 0.000 1.387 426 Q HN 0.697 nan 8.270 nan 0.000 0.413 427 F N 0.797 120.826 119.950 0.133 0.000 2.389 427 F HA 0.122 4.598 4.527 -0.086 0.000 0.337 427 F C 0.991 176.945 175.800 0.257 0.000 1.112 427 F CA -0.248 57.853 58.000 0.168 0.000 1.192 427 F CB 0.617 39.656 39.000 0.064 0.000 1.185 427 F HN 0.446 nan 8.300 nan 0.000 0.552 428 H N 4.691 124.064 119.070 0.506 0.000 3.004 428 H HA 0.076 4.581 4.556 -0.085 0.000 0.316 428 H C -2.144 173.324 175.328 0.234 0.000 1.014 428 H CA -1.431 54.850 56.048 0.388 0.000 1.454 428 H CB 0.793 30.786 29.762 0.385 0.000 1.472 428 H HN 0.227 nan 8.280 nan 0.000 0.571 429 P HA -0.027 nan 4.420 nan 0.000 0.268 429 P C -0.301 177.130 177.300 0.217 0.000 1.204 429 P CA 0.047 63.224 63.100 0.129 0.000 0.768 429 P CB 0.961 32.667 31.700 0.010 0.000 0.842 430 V N 0.000 119.988 119.914 0.123 0.000 2.409 430 V HA 0.000 4.069 4.120 -0.085 0.000 0.244 430 V CA 0.000 62.360 62.300 0.100 0.000 1.235 430 V CB 0.000 31.870 31.823 0.079 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556