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 2ojy_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.303 30.300 0.006 0.000 0.687 74 E N 0.902 121.106 120.200 0.008 0.000 2.312 74 E HA 0.553 4.905 4.350 0.004 0.000 0.267 74 E C -1.294 175.315 176.600 0.014 0.000 0.894 74 E CA -1.021 55.385 56.400 0.010 0.000 0.773 74 E CB 3.009 32.713 29.700 0.007 0.000 1.241 74 E HN 0.178 nan 8.360 nan 0.000 0.432 75 V N 2.512 122.438 119.914 0.020 0.000 2.588 75 V HA 0.236 4.358 4.120 0.004 0.000 0.304 75 V C -0.832 175.284 176.094 0.036 0.000 1.042 75 V CA -0.909 61.407 62.300 0.026 0.000 0.877 75 V CB 1.757 33.596 31.823 0.026 0.000 0.996 75 V HN 0.501 nan 8.190 nan 0.000 0.425 76 L N 5.446 126.691 121.223 0.037 0.000 2.360 76 L HA 0.667 5.010 4.340 0.004 0.000 0.276 76 L C 0.449 177.362 176.870 0.072 0.000 1.121 76 L CA 0.865 55.735 54.840 0.051 0.000 0.845 76 L CB 1.069 43.152 42.059 0.041 0.000 1.143 76 L HN 0.966 nan 8.230 nan 0.000 0.452 77 T N 1.735 116.364 114.554 0.125 0.000 2.907 77 T HA 0.899 5.251 4.350 0.004 0.000 0.292 77 T C 0.040 174.858 174.700 0.197 0.000 1.043 77 T CA -0.283 61.904 62.100 0.146 0.000 1.003 77 T CB 1.583 70.564 68.868 0.189 0.000 1.084 77 T HN 0.774 nan 8.240 nan 0.000 0.483 78 G N -1.098 107.735 108.800 0.056 0.000 2.795 78 G HA2 0.593 4.556 3.960 0.004 0.000 0.267 78 G HA3 0.593 4.556 3.960 0.004 0.000 0.267 78 G C 0.851 175.605 174.900 -0.244 0.000 1.362 78 G CA -0.562 44.553 45.100 0.026 0.000 1.048 78 G HN 1.985 nan 8.290 nan 0.000 0.547 79 G N -1.583 107.135 108.800 -0.138 0.000 2.148 79 G HA2 -0.223 3.739 3.960 0.004 0.000 0.254 79 G HA3 -0.223 3.739 3.960 0.004 0.000 0.254 79 G C 0.350 175.124 174.900 -0.210 0.000 0.981 79 G CA 0.470 45.469 45.100 -0.168 0.000 0.670 79 G HN 0.795 nan 8.290 nan 0.000 0.528 80 H N 0.462 119.552 119.070 0.034 0.000 2.551 80 H HA 0.542 5.098 4.556 0.001 0.000 0.358 80 H C 0.513 175.862 175.328 0.035 0.000 1.151 80 H CA 0.583 56.649 56.048 0.029 0.000 1.374 80 H CB 1.384 31.161 29.762 0.024 0.000 1.473 80 H HN 0.227 nan 8.280 nan 0.000 0.574 81 S N 0.619 116.415 115.700 0.159 0.000 2.687 81 S HA 0.200 4.672 4.470 0.004 0.000 0.283 81 S C 0.269 174.916 174.600 0.078 0.000 1.170 81 S CA -0.897 57.362 58.200 0.099 0.000 1.008 81 S CB 1.593 64.835 63.200 0.070 0.000 1.026 81 S HN 0.288 nan 8.310 nan 0.000 0.541 82 V N 2.819 122.764 119.914 0.052 0.000 2.763 82 V HA 0.008 4.130 4.120 0.004 0.000 0.306 82 V C 1.539 177.631 176.094 -0.004 0.000 1.059 82 V CA 0.620 62.928 62.300 0.014 0.000 1.138 82 V CB 1.102 32.929 31.823 0.006 0.000 0.940 82 V HN 1.123 nan 8.190 nan 0.000 0.489 83 S N 2.787 118.471 115.700 -0.027 0.000 2.527 83 S HA 0.275 4.747 4.470 0.004 0.000 0.222 83 S C 0.628 175.205 174.600 -0.038 0.000 0.985 83 S CA 0.329 58.511 58.200 -0.030 0.000 0.921 83 S CB 0.106 63.282 63.200 -0.040 0.000 0.772 83 S HN 1.052 nan 8.310 nan 0.000 0.529 84 A N 2.351 125.141 122.820 -0.050 0.000 2.356 84 A HA 0.795 5.118 4.320 0.004 0.000 0.323 84 A C -2.837 174.711 177.584 -0.060 0.000 1.119 84 A CA -2.298 49.703 52.037 -0.060 0.000 0.790 84 A CB 0.735 19.687 19.000 -0.079 0.000 1.273 84 A HN 0.251 nan 8.150 nan 0.000 0.452 85 P HA 0.082 nan 4.420 nan 0.000 0.269 85 P C 0.340 177.582 177.300 -0.098 0.000 1.215 85 P CA 0.038 63.099 63.100 -0.065 0.000 0.780 85 P CB 0.545 32.217 31.700 -0.047 0.000 0.898 86 Q N 1.181 120.879 119.800 -0.170 0.000 2.133 86 Q HA -0.248 4.094 4.340 0.004 0.000 0.208 86 Q C 1.844 177.737 176.000 -0.179 0.000 0.991 86 Q CA 2.078 57.644 55.803 -0.395 0.000 0.867 86 Q CB -0.176 28.198 28.738 -0.607 0.000 0.911 86 Q HN 0.663 nan 8.270 nan 0.000 0.417 87 E N 0.098 120.273 120.200 -0.041 0.000 2.338 87 E HA -0.162 4.190 4.350 0.004 0.000 0.197 87 E C 0.917 177.644 176.600 0.211 0.000 1.007 87 E CA 0.981 57.441 56.400 0.099 0.000 0.849 87 E CB -0.100 29.643 29.700 0.073 0.000 0.774 87 E HN 0.293 nan 8.360 nan 0.000 0.506 88 N N 0.609 119.360 118.700 0.086 0.000 2.412 88 N HA 0.055 4.797 4.740 0.004 0.000 0.184 88 N C -0.153 175.442 175.510 0.142 0.000 1.101 88 N CA 0.222 53.273 53.050 0.002 0.000 0.881 88 N CB 0.235 38.623 38.487 -0.166 0.000 0.969 88 N HN 0.136 nan 8.380 nan 0.000 0.459 89 R N 0.743 121.353 120.500 0.183 0.000 2.404 89 R HA 0.490 4.832 4.340 0.004 0.000 0.291 89 R C 0.155 176.523 176.300 0.114 0.000 1.025 89 R CA -0.450 55.692 56.100 0.071 0.000 0.991 89 R CB 1.362 31.682 30.300 0.034 0.000 1.053 89 R HN 0.132 nan 8.270 nan 0.000 0.479 90 I N -1.526 118.947 120.570 -0.161 0.000 2.892 90 I HA 0.502 4.674 4.170 0.004 0.000 0.306 90 I C -1.301 174.485 176.117 -0.551 0.000 1.078 90 I CA -1.295 59.870 61.300 -0.226 0.000 1.032 90 I CB 1.898 39.770 38.000 -0.214 0.000 1.229 90 I HN 0.426 nan 8.210 nan 0.000 0.435 91 Y N 3.240 123.538 120.300 -0.004 0.000 2.376 91 Y HA 0.560 5.112 4.550 0.003 0.000 0.326 91 Y C -0.516 175.379 175.900 -0.008 0.000 0.970 91 Y CA -0.921 57.181 58.100 0.003 0.000 1.248 91 Y CB 1.994 40.440 38.460 -0.023 0.000 1.117 91 Y HN 0.274 nan 8.280 nan 0.000 0.476 92 V N 5.193 125.174 119.914 0.111 0.000 2.333 92 V HA 0.211 4.333 4.120 0.004 0.000 0.274 92 V C 0.046 176.143 176.094 0.006 0.000 1.028 92 V CA -0.712 61.624 62.300 0.061 0.000 0.851 92 V CB 0.987 32.873 31.823 0.105 0.000 1.000 92 V HN 0.712 nan 8.190 nan 0.000 0.456 93 M N 4.848 124.427 119.600 -0.036 0.000 2.264 93 M HA 0.312 4.794 4.480 0.004 0.000 0.340 93 M C -0.313 175.899 176.300 -0.147 0.000 1.420 93 M CA 0.011 55.254 55.300 -0.096 0.000 1.254 93 M CB 0.044 32.584 32.600 -0.100 0.000 1.575 93 M HN 0.566 nan 8.290 nan 0.000 0.452 94 D N 2.424 122.698 120.400 -0.210 0.000 2.347 94 D HA 0.162 4.804 4.640 0.004 0.000 0.235 94 D C 0.812 177.017 176.300 -0.159 0.000 1.149 94 D CA 0.168 54.050 54.000 -0.197 0.000 0.850 94 D CB 1.068 41.687 40.800 -0.302 0.000 1.061 94 D HN 0.767 nan 8.370 nan 0.000 0.487 95 S N 2.120 117.744 115.700 -0.127 0.000 2.423 95 S HA -0.121 4.351 4.470 0.004 0.000 0.231 95 S C 1.128 175.697 174.600 -0.052 0.000 1.014 95 S CA 0.341 58.479 58.200 -0.104 0.000 0.965 95 S CB -0.395 62.762 63.200 -0.072 0.000 0.785 95 S HN 0.481 nan 8.310 nan 0.000 0.495 96 V N 1.824 121.727 119.914 -0.019 0.000 5.726 96 V HA -0.234 3.888 4.120 0.004 0.000 0.260 96 V C 0.803 176.919 176.094 0.036 0.000 0.657 96 V CA 0.978 63.295 62.300 0.028 0.000 0.584 96 V CB -2.886 28.959 31.823 0.036 0.000 0.241 96 V HN 0.618 nan 8.190 nan 0.000 0.652 97 F N 0.672 120.560 119.950 -0.103 0.000 2.250 97 F HA -0.188 4.341 4.527 0.004 0.000 0.301 97 F C 2.043 177.766 175.800 -0.128 0.000 1.077 97 F CA 2.338 60.268 58.000 -0.116 0.000 1.348 97 F CB 0.089 39.020 39.000 -0.116 0.000 1.040 97 F HN 0.354 nan 8.300 nan 0.000 0.509 98 M N -1.155 118.397 119.600 -0.080 0.000 2.374 98 M HA -0.108 4.374 4.480 0.004 0.000 0.264 98 M C 0.084 175.933 176.300 -0.751 0.000 1.067 98 M CA 1.400 56.496 55.300 -0.340 0.000 1.103 98 M CB -0.763 31.680 32.600 -0.262 0.000 1.402 98 M HN 0.118 nan 8.290 nan 0.000 0.444 99 H N -0.519 118.510 119.070 -0.068 0.000 2.597 99 H HA 0.168 4.728 4.556 0.006 0.000 0.225 99 H C 0.596 175.890 175.328 -0.057 0.000 1.422 99 H CA -0.374 55.644 56.048 -0.050 0.000 1.335 99 H CB 0.263 30.016 29.762 -0.015 0.000 1.783 99 H HN 0.089 nan 8.280 nan 0.000 0.513 100 L N 1.984 123.163 121.223 -0.073 0.000 2.450 100 L HA -0.079 4.263 4.340 0.004 0.000 0.224 100 L C 2.178 179.032 176.870 -0.026 0.000 1.149 100 L CA 1.749 56.501 54.840 -0.146 0.000 0.816 100 L CB -0.313 41.529 42.059 -0.360 0.000 0.932 100 L HN 0.413 nan 8.230 nan 0.000 0.449 101 T N -4.426 110.221 114.554 0.155 0.000 3.118 101 T HA -0.054 4.298 4.350 0.004 0.000 0.260 101 T C 1.219 175.981 174.700 0.103 0.000 1.139 101 T CA 0.629 62.857 62.100 0.214 0.000 1.085 101 T CB -0.255 68.733 68.868 0.200 0.000 0.934 101 T HN 0.488 nan 8.240 nan 0.000 0.518 102 E N 2.011 122.252 120.200 0.068 0.000 2.989 102 E HA 0.224 4.576 4.350 0.004 0.000 0.207 102 E C -0.063 176.544 176.600 0.012 0.000 0.989 102 E CA -0.381 56.048 56.400 0.047 0.000 1.186 102 E CB 0.411 30.144 29.700 0.055 0.000 1.141 102 E HN 0.636 nan 8.360 nan 0.000 0.454 103 S N 1.255 116.934 115.700 -0.035 0.000 2.569 103 S HA 0.222 4.694 4.470 0.004 0.000 0.274 103 S C 0.231 174.781 174.600 -0.083 0.000 1.353 103 S CA -0.430 57.721 58.200 -0.081 0.000 1.023 103 S CB 1.050 64.170 63.200 -0.133 0.000 0.876 103 S HN 0.399 nan 8.310 nan 0.000 0.540 104 R N -0.662 119.758 120.500 -0.134 0.000 2.728 104 R HA 0.454 4.796 4.340 0.004 0.000 0.274 104 R C -2.265 173.905 176.300 -0.217 0.000 1.032 104 R CA -0.890 55.125 56.100 -0.142 0.000 0.866 104 R CB 0.381 30.639 30.300 -0.071 0.000 1.263 104 R HN 0.498 nan 8.270 nan 0.000 0.475 105 V N 1.772 121.595 119.914 -0.151 0.000 2.407 105 V HA 0.398 4.520 4.120 0.004 0.000 0.278 105 V C 0.050 176.143 176.094 -0.002 0.000 1.037 105 V CA -0.606 61.639 62.300 -0.093 0.000 0.900 105 V CB 0.850 32.658 31.823 -0.025 0.000 0.983 105 V HN 0.655 nan 8.190 nan 0.000 0.459 106 H N 2.412 121.517 119.070 0.059 0.000 2.489 106 H HA 0.569 5.127 4.556 0.003 0.000 0.322 106 H C -0.648 174.602 175.328 -0.130 0.000 1.091 106 H CA -0.859 55.199 56.048 0.016 0.000 1.291 106 H CB 1.918 31.863 29.762 0.305 0.000 1.436 106 H HN 0.472 nan 8.280 nan 0.000 0.480 107 V N 4.881 124.583 119.914 -0.353 0.000 2.370 107 V HA 0.184 4.307 4.120 0.004 0.000 0.283 107 V C -0.707 175.022 176.094 -0.608 0.000 1.023 107 V CA -0.553 61.461 62.300 -0.475 0.000 0.857 107 V CB 0.173 31.736 31.823 -0.432 0.000 0.985 107 V HN 0.647 nan 8.190 nan 0.000 0.443 108 Y N 1.439 121.522 120.300 -0.360 0.000 2.562 108 Y HA 0.465 5.018 4.550 0.005 0.000 0.343 108 Y C 0.159 175.952 175.900 -0.177 0.000 1.025 108 Y CA -0.935 57.034 58.100 -0.219 0.000 1.082 108 Y CB 1.714 40.111 38.460 -0.106 0.000 1.264 108 Y HN 0.545 nan 8.280 nan 0.000 0.478 109 D N 1.238 121.665 120.400 0.046 0.000 2.347 109 D HA 0.015 4.658 4.640 0.004 0.000 0.235 109 D C 0.339 176.645 176.300 0.009 0.000 1.149 109 D CA -0.270 53.714 54.000 -0.027 0.000 0.850 109 D CB 0.627 41.380 40.800 -0.078 0.000 1.061 109 D HN 0.608 nan 8.370 nan 0.000 0.487 110 Y N 1.886 122.207 120.300 0.036 0.000 2.497 110 Y HA -0.087 4.465 4.550 0.004 0.000 0.292 110 Y C 1.974 177.895 175.900 0.036 0.000 1.137 110 Y CA 1.319 59.434 58.100 0.025 0.000 1.285 110 Y CB -0.799 37.686 38.460 0.042 0.000 0.991 110 Y HN 0.299 nan 8.280 nan 0.000 0.556 111 T N -1.393 112.851 114.554 -0.517 0.000 2.985 111 T HA -0.091 4.261 4.350 0.004 0.000 0.266 111 T C 1.043 175.678 174.700 -0.107 0.000 1.076 111 T CA 1.183 63.082 62.100 -0.335 0.000 1.135 111 T CB -0.478 68.147 68.868 -0.405 0.000 0.890 111 T HN 0.632 nan 8.240 nan 0.000 0.480 112 N N -0.435 118.221 118.700 -0.074 0.000 2.036 112 N HA 0.252 4.994 4.740 0.004 0.000 0.228 112 N C 1.297 176.821 175.510 0.022 0.000 1.368 112 N CA 0.339 53.375 53.050 -0.022 0.000 0.846 112 N CB -0.016 38.451 38.487 -0.033 0.000 1.145 112 N HN 0.524 nan 8.380 nan 0.000 0.502 113 G N 0.805 109.639 108.800 0.057 0.000 2.162 113 G HA2 -0.373 3.589 3.960 0.004 0.000 0.260 113 G HA3 -0.373 3.589 3.960 0.004 0.000 0.260 113 G C -0.155 174.903 174.900 0.264 0.000 0.976 113 G CA 0.528 45.705 45.100 0.129 0.000 0.655 113 G HN 0.683 nan 8.290 nan 0.000 0.533 114 K N -0.048 120.448 120.400 0.160 0.000 2.350 114 K HA 0.451 4.773 4.320 0.004 0.000 0.279 114 K C -0.085 176.537 176.600 0.036 0.000 1.027 114 K CA -0.840 55.511 56.287 0.108 0.000 0.969 114 K CB 0.118 32.629 32.500 0.018 0.000 0.954 114 K HN 0.074 nan 8.250 nan 0.000 0.474 115 F N 5.936 125.733 119.950 -0.255 0.000 2.472 115 F HA 0.124 4.653 4.527 0.003 0.000 0.364 115 F C 0.352 175.938 175.800 -0.357 0.000 1.090 115 F CA -0.085 57.532 58.000 -0.638 0.000 1.188 115 F CB 0.461 39.139 39.000 -0.538 0.000 1.105 115 F HN 0.534 nan 8.300 nan 0.000 0.536 116 L N 5.038 125.822 121.223 -0.732 0.000 2.515 116 L HA 0.482 4.824 4.340 0.004 0.000 0.223 116 L C 1.042 177.646 176.870 -0.443 0.000 1.079 116 L CA 0.394 54.978 54.840 -0.427 0.000 0.857 116 L CB -0.311 41.556 42.059 -0.320 0.000 1.050 116 L HN 0.840 nan 8.230 nan 0.000 0.476 117 G N 0.322 108.612 108.800 -0.851 0.000 2.327 117 G HA2 0.442 4.404 3.960 0.004 0.000 0.291 117 G HA3 0.442 4.404 3.960 0.004 0.000 0.291 117 G C -1.732 172.887 174.900 -0.467 0.000 1.290 117 G CA -0.239 44.599 45.100 -0.435 0.000 0.857 117 G HN -0.046 nan 8.290 nan 0.000 0.520 118 M N -1.937 117.607 119.600 -0.094 0.000 2.732 118 M HA 0.815 5.297 4.480 0.004 0.000 0.272 118 M C -1.596 174.698 176.300 -0.011 0.000 1.203 118 M CA -0.965 54.345 55.300 0.017 0.000 0.841 118 M CB 1.744 34.500 32.600 0.259 0.000 1.685 118 M HN 0.843 nan 8.290 nan 0.000 0.492 119 V N 2.094 121.942 119.914 -0.110 0.000 2.483 119 V HA 0.706 4.828 4.120 0.004 0.000 0.297 119 V C -2.372 173.555 176.094 -0.279 0.000 1.027 119 V CA -1.222 60.845 62.300 -0.388 0.000 0.855 119 V CB 1.944 33.352 31.823 -0.693 0.000 0.995 119 V HN 0.824 nan 8.190 nan 0.000 0.424 120 P HA 0.226 nan 4.420 nan 0.000 0.275 120 P C 0.200 177.468 177.300 -0.053 0.000 1.227 120 P CA 0.044 63.126 63.100 -0.030 0.000 0.781 120 P CB 1.124 32.888 31.700 0.106 0.000 0.906 121 T N -1.098 113.429 114.554 -0.046 0.000 3.337 121 T HA 0.527 4.879 4.350 0.004 0.000 0.299 121 T C 0.760 175.407 174.700 -0.089 0.000 0.998 121 T CA 0.318 62.381 62.100 -0.061 0.000 0.948 121 T CB -0.459 68.348 68.868 -0.101 0.000 1.170 121 T HN 0.588 nan 8.240 nan 0.000 0.508 122 A N 1.949 124.738 122.820 -0.052 0.000 5.481 122 A HA -0.184 4.138 4.320 0.004 0.000 0.318 122 A C 0.012 177.582 177.584 -0.023 0.000 1.837 122 A CA 0.998 52.993 52.037 -0.070 0.000 0.717 122 A CB -1.750 17.050 19.000 -0.333 0.000 1.349 122 A HN 1.173 nan 8.150 nan 0.000 0.388 123 F N 3.184 123.035 119.950 -0.164 0.000 2.421 123 F HA 0.468 4.997 4.527 0.002 0.000 0.358 123 F C 1.224 176.990 175.800 -0.056 0.000 1.115 123 F CA 0.416 58.367 58.000 -0.083 0.000 1.160 123 F CB -0.068 38.903 39.000 -0.048 0.000 1.123 123 F HN 0.846 nan 8.300 nan 0.000 0.508 124 N N 4.182 122.485 118.700 -0.663 0.000 2.688 124 N HA -0.173 4.569 4.740 0.004 0.000 0.258 124 N C 0.089 175.511 175.510 -0.146 0.000 1.016 124 N CA 0.238 52.994 53.050 -0.491 0.000 0.747 124 N CB -0.762 37.297 38.487 -0.714 0.000 0.895 124 N HN 0.969 nan 8.380 nan 0.000 0.543 125 G N 0.820 109.541 108.800 -0.131 0.000 2.544 125 G HA2 0.182 4.144 3.960 0.004 0.000 0.242 125 G HA3 0.182 4.144 3.960 0.004 0.000 0.242 125 G C -0.415 174.474 174.900 -0.019 0.000 1.247 125 G CA -0.114 44.948 45.100 -0.064 0.000 0.840 125 G HN 0.601 nan 8.290 nan 0.000 0.578 126 H N -1.068 117.876 119.070 -0.208 0.000 2.670 126 H HA 0.650 5.208 4.556 0.003 0.000 0.361 126 H C -0.914 174.371 175.328 -0.071 0.000 1.169 126 H CA -0.692 55.263 56.048 -0.156 0.000 1.198 126 H CB 2.616 32.233 29.762 -0.242 0.000 1.700 126 H HN 0.419 nan 8.280 nan 0.000 0.542 127 V N 1.616 121.692 119.914 0.270 0.000 3.087 127 V HA 0.315 4.437 4.120 0.004 0.000 0.306 127 V C -1.644 174.638 176.094 0.315 0.000 1.187 127 V CA -0.418 62.058 62.300 0.293 0.000 0.999 127 V CB 2.468 34.330 31.823 0.065 0.000 1.049 127 V HN 0.998 nan 8.190 nan 0.000 0.431 128 Q N 3.458 123.370 119.800 0.186 0.000 2.534 128 Q HA 0.786 5.128 4.340 0.004 0.000 0.290 128 Q C -2.155 173.687 176.000 -0.263 0.000 0.991 128 Q CA -0.929 54.841 55.803 -0.054 0.000 0.783 128 Q CB 2.392 31.062 28.738 -0.113 0.000 1.470 128 Q HN 0.497 nan 8.270 nan 0.000 0.406 129 V N 1.689 121.370 119.914 -0.387 0.000 2.547 129 V HA 0.399 4.521 4.120 0.004 0.000 0.299 129 V C 0.219 176.013 176.094 -0.500 0.000 1.040 129 V CA -0.490 61.468 62.300 -0.570 0.000 0.913 129 V CB 1.511 32.889 31.823 -0.743 0.000 0.992 129 V HN 0.917 nan 8.190 nan 0.000 0.449 130 S N 3.308 118.604 115.700 -0.672 0.000 2.558 130 S HA 0.006 4.478 4.470 0.004 0.000 0.291 130 S C 0.999 175.477 174.600 -0.203 0.000 1.306 130 S CA -0.212 57.724 58.200 -0.440 0.000 1.056 130 S CB 0.177 63.135 63.200 -0.404 0.000 0.836 130 S HN 0.702 nan 8.310 nan 0.000 0.504 131 N N 2.372 121.022 118.700 -0.084 0.000 2.205 131 N HA -0.141 4.601 4.740 0.004 0.000 0.186 131 N C 1.131 176.630 175.510 -0.019 0.000 1.015 131 N CA 1.643 54.670 53.050 -0.039 0.000 0.862 131 N CB -0.579 37.906 38.487 -0.002 0.000 0.986 131 N HN 0.956 nan 8.380 nan 0.000 0.429 132 D N -1.022 119.368 120.400 -0.017 0.000 2.363 132 D HA 0.068 4.710 4.640 0.004 0.000 0.226 132 D C 1.225 177.543 176.300 0.030 0.000 1.020 132 D CA 0.739 54.744 54.000 0.009 0.000 0.892 132 D CB -0.506 40.300 40.800 0.010 0.000 0.900 132 D HN 0.227 nan 8.370 nan 0.000 0.531 133 G N 0.655 109.456 108.800 0.002 0.000 2.184 133 G HA2 -0.407 3.556 3.960 0.004 0.000 0.264 133 G HA3 -0.407 3.556 3.960 0.004 0.000 0.264 133 G C 1.112 176.106 174.900 0.158 0.000 0.975 133 G CA 0.642 45.804 45.100 0.104 0.000 0.642 133 G HN 0.482 nan 8.290 nan 0.000 0.536 134 K N -0.705 119.715 120.400 0.033 0.000 2.243 134 K HA 0.101 4.423 4.320 0.004 0.000 0.201 134 K C 0.867 177.469 176.600 0.003 0.000 1.051 134 K CA 0.751 57.062 56.287 0.039 0.000 0.970 134 K CB 0.069 32.583 32.500 0.023 0.000 0.755 134 K HN 0.199 nan 8.250 nan 0.000 0.465 135 K N 0.639 120.968 120.400 -0.117 0.000 2.443 135 K HA 0.446 4.768 4.320 0.004 0.000 0.251 135 K C -0.613 175.776 176.600 -0.352 0.000 0.972 135 K CA -0.607 55.591 56.287 -0.149 0.000 0.833 135 K CB 2.173 34.611 32.500 -0.104 0.000 1.317 135 K HN -0.099 nan 8.250 nan 0.000 0.441 136 I N 1.855 122.312 120.570 -0.188 0.000 2.441 136 I HA 0.361 4.534 4.170 0.004 0.000 0.295 136 I C -0.695 175.412 176.117 -0.017 0.000 0.994 136 I CA -0.912 60.244 61.300 -0.241 0.000 1.144 136 I CB 1.004 38.925 38.000 -0.131 0.000 1.314 136 I HN 0.380 nan 8.210 nan 0.000 0.445 137 Y N 3.353 123.703 120.300 0.082 0.000 2.352 137 Y HA 0.496 5.048 4.550 0.003 0.000 0.339 137 Y C 0.581 176.689 175.900 0.347 0.000 0.992 137 Y CA -0.996 57.245 58.100 0.235 0.000 1.100 137 Y CB 2.137 40.695 38.460 0.163 0.000 1.192 137 Y HN 0.503 nan 8.280 nan 0.000 0.458 138 T N 1.037 115.889 114.554 0.496 0.000 2.932 138 T HA 0.694 5.046 4.350 0.004 0.000 0.289 138 T C -0.794 173.952 174.700 0.077 0.000 1.039 138 T CA -0.986 61.266 62.100 0.253 0.000 1.024 138 T CB 2.166 71.092 68.868 0.097 0.000 1.090 138 T HN 0.714 nan 8.240 nan 0.000 0.496 139 M N 2.119 121.530 119.600 -0.315 0.000 2.263 139 M HA 0.595 5.077 4.480 0.004 0.000 0.295 139 M C -1.123 175.046 176.300 -0.219 0.000 1.028 139 M CA -0.141 54.910 55.300 -0.416 0.000 0.921 139 M CB 1.948 33.937 32.600 -1.018 0.000 1.601 139 M HN 1.037 nan 8.290 nan 0.000 0.440 140 T N 1.556 116.041 114.554 -0.116 0.000 2.731 140 T HA 0.654 5.006 4.350 0.004 0.000 0.300 140 T C -1.556 173.074 174.700 -0.118 0.000 1.283 140 T CA -0.318 61.706 62.100 -0.128 0.000 1.005 140 T CB 2.191 70.936 68.868 -0.206 0.000 1.420 140 T HN 0.684 nan 8.240 nan 0.000 0.503 141 T N 1.929 116.394 114.554 -0.150 0.000 2.881 141 T HA 0.690 5.042 4.350 0.004 0.000 0.290 141 T C -1.645 172.892 174.700 -0.271 0.000 1.000 141 T CA -0.259 61.774 62.100 -0.112 0.000 0.978 141 T CB 0.652 69.539 68.868 0.032 0.000 0.997 141 T HN 0.442 nan 8.240 nan 0.000 0.443 142 Y N 1.372 121.618 120.300 -0.090 0.000 2.549 142 Y HA 0.568 5.119 4.550 0.002 0.000 0.339 142 Y C 0.789 176.511 175.900 -0.297 0.000 1.053 142 Y CA -0.988 57.065 58.100 -0.077 0.000 1.105 142 Y CB 1.621 40.053 38.460 -0.047 0.000 1.258 142 Y HN 0.575 nan 8.280 nan 0.000 0.478 143 H N 0.195 119.353 119.070 0.147 0.000 2.821 143 H HA 0.198 4.755 4.556 0.003 0.000 0.373 143 H C -0.013 175.351 175.328 0.060 0.000 1.165 143 H CA -0.621 55.465 56.048 0.063 0.000 1.154 143 H CB 2.180 31.939 29.762 -0.005 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.832 121.120 120.200 0.147 0.000 2.147 144 E HA -0.165 4.187 4.350 0.004 0.000 0.199 144 E C 0.573 177.216 176.600 0.071 0.000 1.005 144 E CA 1.103 57.549 56.400 0.077 0.000 0.810 144 E CB 0.325 30.054 29.700 0.048 0.000 0.736 144 E HN 0.216 nan 8.360 nan 0.000 0.460 145 R N -0.583 119.965 120.500 0.080 0.000 2.642 145 R HA 0.281 4.623 4.340 0.004 0.000 0.435 145 R C 0.704 177.026 176.300 0.037 0.000 1.046 145 R CA -0.136 55.992 56.100 0.046 0.000 1.103 145 R CB 0.148 30.459 30.300 0.019 0.000 1.425 145 R HN 0.206 nan 8.270 nan 0.000 0.586 146 I N -0.782 119.841 120.570 0.089 0.000 4.713 146 I HA -0.461 3.711 4.170 0.004 0.000 0.044 146 I C 1.329 177.382 176.117 -0.106 0.000 0.627 146 I CA 2.478 63.816 61.300 0.063 0.000 0.714 146 I CB -1.336 36.690 38.000 0.042 0.000 0.668 146 I HN 0.252 nan 8.210 nan 0.000 0.156 147 T N 0.189 114.663 114.554 -0.134 0.000 3.069 147 T HA 0.377 4.729 4.350 0.004 0.000 0.252 147 T C 0.344 174.908 174.700 -0.227 0.000 1.053 147 T CA 0.283 62.252 62.100 -0.219 0.000 0.964 147 T CB -0.010 68.781 68.868 -0.129 0.000 1.005 147 T HN 0.752 nan 8.240 nan 0.000 0.532 148 R N -0.867 119.531 120.500 -0.170 0.000 2.733 148 R HA 0.653 4.995 4.340 0.004 0.000 0.272 148 R C -0.150 176.135 176.300 -0.024 0.000 1.029 148 R CA -0.573 55.458 56.100 -0.115 0.000 0.888 148 R CB 0.470 30.732 30.300 -0.064 0.000 1.251 148 R HN 0.410 nan 8.270 nan 0.000 0.464 149 G N 0.937 109.746 108.800 0.015 0.000 2.710 149 G HA2 -0.159 3.803 3.960 0.004 0.000 0.668 149 G HA3 -0.159 3.803 3.960 0.004 0.000 0.668 149 G C -1.276 173.707 174.900 0.139 0.000 1.320 149 G CA -0.313 44.825 45.100 0.064 0.000 0.860 149 G HN 0.726 nan 8.290 nan 0.000 0.538 150 K N 0.202 120.660 120.400 0.097 0.000 2.401 150 K HA 0.280 4.602 4.320 0.004 0.000 0.278 150 K C 0.951 177.581 176.600 0.050 0.000 1.018 150 K CA -0.263 56.070 56.287 0.077 0.000 0.981 150 K CB 0.383 32.898 32.500 0.026 0.000 0.933 150 K HN 0.667 nan 8.250 nan 0.000 0.477 151 R N 1.823 122.309 120.500 -0.023 0.000 2.441 151 R HA 0.125 4.467 4.340 0.004 0.000 0.284 151 R C -1.080 175.119 176.300 -0.168 0.000 1.070 151 R CA -0.153 55.753 56.100 -0.323 0.000 1.047 151 R CB 0.833 30.991 30.300 -0.237 0.000 1.016 151 R HN 0.469 nan 8.270 nan 0.000 0.477 152 S N 3.369 118.971 115.700 -0.162 0.000 2.774 152 S HA 0.184 4.656 4.470 0.004 0.000 0.297 152 S C -1.591 173.016 174.600 0.013 0.000 1.143 152 S CA -0.906 57.274 58.200 -0.033 0.000 1.090 152 S CB 1.295 64.512 63.200 0.028 0.000 1.019 152 S HN 0.575 nan 8.310 nan 0.000 0.482 153 D N 2.774 123.162 120.400 -0.019 0.000 2.308 153 D HA 0.478 5.120 4.640 0.004 0.000 0.251 153 D C 0.167 176.491 176.300 0.041 0.000 1.127 153 D CA -0.066 53.932 54.000 -0.002 0.000 0.876 153 D CB 1.378 42.155 40.800 -0.038 0.000 1.176 153 D HN 0.377 nan 8.370 nan 0.000 0.446 154 V N -0.692 119.273 119.914 0.085 0.000 3.159 154 V HA 0.686 4.809 4.120 0.004 0.000 0.308 154 V C -0.631 175.537 176.094 0.124 0.000 1.190 154 V CA -0.923 61.456 62.300 0.132 0.000 1.037 154 V CB 1.955 33.918 31.823 0.234 0.000 1.060 154 V HN 0.182 nan 8.190 nan 0.000 0.437 155 V N 1.877 121.890 119.914 0.164 0.000 2.483 155 V HA 0.579 4.701 4.120 0.004 0.000 0.295 155 V C -0.120 176.145 176.094 0.285 0.000 1.035 155 V CA -0.282 62.146 62.300 0.214 0.000 0.896 155 V CB 1.523 33.478 31.823 0.220 0.000 0.986 155 V HN 1.046 nan 8.190 nan 0.000 0.447 156 E N 2.768 123.207 120.200 0.398 0.000 2.199 156 E HA 0.585 4.937 4.350 0.004 0.000 0.269 156 E C -1.502 175.426 176.600 0.546 0.000 0.899 156 E CA -0.721 55.993 56.400 0.524 0.000 0.772 156 E CB 2.715 32.909 29.700 0.823 0.000 1.155 156 E HN 0.399 nan 8.360 nan 0.000 0.408 157 V N 2.763 122.878 119.914 0.334 0.000 2.398 157 V HA 0.343 4.465 4.120 0.004 0.000 0.286 157 V C -0.977 175.222 176.094 0.174 0.000 1.026 157 V CA -0.659 61.843 62.300 0.337 0.000 0.868 157 V CB 0.344 32.265 31.823 0.164 0.000 0.982 157 V HN 0.596 nan 8.190 nan 0.000 0.443 158 W N 1.784 123.141 121.300 0.094 0.000 2.761 158 W HA 0.494 5.154 4.660 0.000 0.000 0.340 158 W C -0.163 176.369 176.519 0.021 0.000 1.072 158 W CA -0.903 56.479 57.345 0.062 0.000 1.215 158 W CB 1.216 30.748 29.460 0.120 0.000 1.420 158 W HN 0.552 nan 8.180 nan 0.000 0.519 159 D N 0.865 121.395 120.400 0.217 0.000 2.351 159 D HA 0.382 5.024 4.640 0.004 0.000 0.251 159 D C 0.994 177.406 176.300 0.188 0.000 1.137 159 D CA 0.335 54.421 54.000 0.143 0.000 0.879 159 D CB 1.648 42.500 40.800 0.088 0.000 1.181 159 D HN 0.416 nan 8.370 nan 0.000 0.448 160 A N 3.499 126.404 122.820 0.140 0.000 1.968 160 A HA -0.109 4.213 4.320 0.004 0.000 0.217 160 A C 1.588 179.292 177.584 0.200 0.000 1.169 160 A CA 1.106 53.249 52.037 0.176 0.000 0.638 160 A CB -0.103 19.012 19.000 0.192 0.000 0.812 160 A HN 0.642 nan 8.150 nan 0.000 0.446 161 D N -0.668 119.819 120.400 0.145 0.000 2.262 161 D HA 0.007 4.649 4.640 0.004 0.000 0.212 161 D C 1.626 177.992 176.300 0.110 0.000 0.964 161 D CA 0.756 54.823 54.000 0.111 0.000 0.875 161 D CB -0.041 40.803 40.800 0.074 0.000 0.996 161 D HN 0.161 nan 8.370 nan 0.000 0.497 162 K N 0.433 120.904 120.400 0.118 0.000 2.361 162 K HA 0.173 4.496 4.320 0.004 0.000 0.196 162 K C 0.716 177.423 176.600 0.178 0.000 1.039 162 K CA -0.115 56.245 56.287 0.121 0.000 1.001 162 K CB 0.580 33.133 32.500 0.088 0.000 0.795 162 K HN 0.166 nan 8.250 nan 0.000 0.495 163 L N 2.325 123.690 121.223 0.236 0.000 3.634 163 L HA -0.206 4.136 4.340 0.004 0.000 0.423 163 L C -0.301 176.898 176.870 0.549 0.000 1.253 163 L CA 0.746 55.799 54.840 0.355 0.000 0.885 163 L CB -2.343 39.857 42.059 0.234 0.000 1.789 163 L HN 0.225 nan 8.230 nan 0.000 0.904 164 T N -3.085 111.721 114.554 0.419 0.000 2.885 164 T HA 0.571 4.923 4.350 0.004 0.000 0.285 164 T C -0.416 174.140 174.700 -0.240 0.000 1.019 164 T CA -0.760 61.439 62.100 0.165 0.000 1.010 164 T CB 2.264 71.163 68.868 0.052 0.000 1.022 164 T HN 0.152 nan 8.240 nan 0.000 0.466 165 F N 1.757 121.065 119.950 -1.071 0.000 2.538 165 F HA 0.307 4.837 4.527 0.004 0.000 0.371 165 F C 1.030 176.486 175.800 -0.573 0.000 1.087 165 F CA -0.156 57.013 58.000 -1.386 0.000 1.250 165 F CB 0.646 38.913 39.000 -1.223 0.000 1.110 165 F HN 0.849 nan 8.300 nan 0.000 0.570 166 E N 2.987 122.406 120.200 -1.300 0.000 2.288 166 E HA 0.138 4.490 4.350 0.004 0.000 0.200 166 E C -0.406 175.531 176.600 -1.104 0.000 0.880 166 E CA -0.057 55.791 56.400 -0.919 0.000 0.971 166 E CB 0.548 29.992 29.700 -0.426 0.000 0.954 166 E HN 0.475 nan 8.360 nan 0.000 0.489 167 K N 0.975 120.668 120.400 -1.177 0.000 2.543 167 K HA 0.197 4.519 4.320 0.004 0.000 0.255 167 K C -1.823 174.678 176.600 -0.166 0.000 0.934 167 K CA -0.391 55.575 56.287 -0.535 0.000 0.810 167 K CB 2.306 34.670 32.500 -0.226 0.000 1.315 167 K HN -0.114 nan 8.250 nan 0.000 0.433 168 E N 4.630 124.934 120.200 0.174 0.000 2.166 168 E HA 0.364 4.716 4.350 0.004 0.000 0.275 168 E C -1.098 175.590 176.600 0.147 0.000 0.941 168 E CA -0.649 55.921 56.400 0.284 0.000 0.784 168 E CB 1.000 30.887 29.700 0.311 0.000 1.115 168 E HN 0.459 nan 8.360 nan 0.000 0.399 169 I N 3.462 124.119 120.570 0.146 0.000 2.382 169 I HA 0.173 4.345 4.170 0.004 0.000 0.286 169 I C -0.333 175.850 176.117 0.109 0.000 1.002 169 I CA -0.665 60.701 61.300 0.110 0.000 1.135 169 I CB 1.921 39.981 38.000 0.102 0.000 1.288 169 I HN 0.429 nan 8.210 nan 0.000 0.448 170 S N 7.190 122.938 115.700 0.080 0.000 2.531 170 S HA 0.459 4.931 4.470 0.004 0.000 0.279 170 S C -0.094 174.508 174.600 0.004 0.000 1.305 170 S CA -0.417 57.807 58.200 0.041 0.000 1.058 170 S CB 0.420 63.631 63.200 0.017 0.000 0.899 170 S HN 0.328 nan 8.310 nan 0.000 0.493 171 L N 4.219 125.408 121.223 -0.057 0.000 2.322 171 L HA 0.556 4.898 4.340 0.004 0.000 0.269 171 L C -2.060 174.636 176.870 -0.291 0.000 1.012 171 L CA -2.602 52.100 54.840 -0.229 0.000 0.815 171 L CB 0.857 42.844 42.059 -0.120 0.000 1.295 171 L HN 0.363 nan 8.230 nan 0.000 0.438 172 P HA 0.103 nan 4.420 nan 0.000 0.269 172 P C -2.507 174.694 177.300 -0.165 0.000 1.215 172 P CA -1.371 61.555 63.100 -0.289 0.000 0.780 172 P CB -0.157 31.346 31.700 -0.327 0.000 0.898 173 P HA 0.091 nan 4.420 nan 0.000 0.226 173 P C 0.101 177.388 177.300 -0.022 0.000 1.783 173 P CA 0.217 63.285 63.100 -0.053 0.000 0.980 173 P CB -0.557 31.119 31.700 -0.040 0.000 1.967 174 K N 0.223 120.609 120.400 -0.022 0.000 2.603 174 K HA 0.155 4.477 4.320 0.004 0.000 0.195 174 K C 0.290 176.909 176.600 0.031 0.000 1.213 174 K CA -0.695 55.604 56.287 0.019 0.000 1.084 174 K CB 0.086 32.602 32.500 0.027 0.000 0.981 174 K HN -0.035 nan 8.250 nan 0.000 0.577 175 R N 0.766 121.268 120.500 0.003 0.000 2.679 175 R HA 0.144 4.486 4.340 0.004 0.000 0.268 175 R C 0.056 176.362 176.300 0.009 0.000 1.044 175 R CA -0.472 55.621 56.100 -0.012 0.000 1.105 175 R CB 0.311 30.577 30.300 -0.056 0.000 0.989 175 R HN 0.021 nan 8.270 nan 0.000 0.447 176 V N 3.298 123.203 119.914 -0.014 0.000 2.540 176 V HA 0.006 4.128 4.120 0.004 0.000 0.297 176 V C -0.367 175.750 176.094 0.039 0.000 1.024 176 V CA 0.453 62.793 62.300 0.068 0.000 1.105 176 V CB 0.276 32.131 31.823 0.052 0.000 0.938 176 V HN 0.845 nan 8.190 nan 0.000 0.482 177 Q N 5.669 125.566 119.800 0.160 0.000 2.368 177 Q HA 0.704 5.046 4.340 0.004 0.000 0.256 177 Q C 0.134 176.290 176.000 0.259 0.000 0.980 177 Q CA 0.110 56.036 55.803 0.205 0.000 0.887 177 Q CB 1.734 30.643 28.738 0.286 0.000 1.221 177 Q HN 1.055 nan 8.270 nan 0.000 0.458 178 G N 1.341 110.324 108.800 0.304 0.000 2.430 178 G HA2 0.290 4.252 3.960 0.004 0.000 0.300 178 G HA3 0.290 4.252 3.960 0.004 0.000 0.300 178 G C -1.258 173.831 174.900 0.316 0.000 1.330 178 G CA -1.034 44.261 45.100 0.325 0.000 0.813 178 G HN 0.411 nan 8.290 nan 0.000 0.487 179 L N 0.542 121.909 121.223 0.241 0.000 2.473 179 L HA 0.196 4.538 4.340 0.004 0.000 0.268 179 L C 0.529 177.423 176.870 0.040 0.000 1.215 179 L CA -0.563 54.296 54.840 0.032 0.000 0.823 179 L CB 0.359 42.364 42.059 -0.089 0.000 1.099 179 L HN 0.441 nan 8.230 nan 0.000 0.483 180 N N 1.605 120.171 118.700 -0.224 0.000 3.303 180 N HA 0.090 4.833 4.740 0.004 0.000 0.304 180 N C -0.787 174.683 175.510 -0.066 0.000 1.302 180 N CA 0.043 52.938 53.050 -0.258 0.000 1.213 180 N CB -0.126 38.142 38.487 -0.364 0.000 1.481 180 N HN 0.350 nan 8.380 nan 0.000 0.546 181 Y N 0.500 120.893 120.300 0.154 0.000 2.497 181 Y HA -0.047 4.506 4.550 0.004 0.000 0.334 181 Y C 1.770 177.772 175.900 0.171 0.000 1.199 181 Y CA -0.208 58.009 58.100 0.194 0.000 1.425 181 Y CB 0.756 39.369 38.460 0.256 0.000 1.291 181 Y HN 0.180 nan 8.280 nan 0.000 0.562 182 D N 2.334 122.914 120.400 0.299 0.000 2.149 182 D HA -0.151 4.492 4.640 0.004 0.000 0.198 182 D C 2.097 178.513 176.300 0.193 0.000 0.990 182 D CA 1.651 55.777 54.000 0.210 0.000 0.839 182 D CB -0.391 40.509 40.800 0.165 0.000 0.948 182 D HN 0.888 nan 8.370 nan 0.000 0.460 183 G N -0.204 108.711 108.800 0.192 0.000 2.776 183 G HA2 -0.052 3.911 3.960 0.004 0.000 0.209 183 G HA3 -0.052 3.911 3.960 0.004 0.000 0.209 183 G C 1.394 176.287 174.900 -0.012 0.000 1.145 183 G CA -0.036 45.112 45.100 0.079 0.000 0.791 183 G HN 0.268 nan 8.290 nan 0.000 0.530 184 L N -1.291 119.979 121.223 0.079 0.000 2.529 184 L HA 0.406 4.748 4.340 0.004 0.000 0.223 184 L C 0.028 176.956 176.870 0.097 0.000 1.113 184 L CA 0.023 54.851 54.840 -0.019 0.000 0.861 184 L CB 0.343 42.446 42.059 0.073 0.000 1.012 184 L HN 0.153 nan 8.230 nan 0.000 0.461 185 F N 1.065 121.008 119.950 -0.012 0.000 3.051 185 F HA 0.476 5.005 4.527 0.004 0.000 0.363 185 F C -0.457 175.350 175.800 0.011 0.000 1.257 185 F CA -0.786 57.209 58.000 -0.007 0.000 1.126 185 F CB 0.457 39.501 39.000 0.073 0.000 1.476 185 F HN -0.237 nan 8.300 nan 0.000 0.576 186 R N 2.877 123.228 120.500 -0.248 0.000 3.003 186 R HA 0.621 4.963 4.340 0.004 0.000 0.251 186 R C -1.133 175.003 176.300 -0.274 0.000 1.265 186 R CA -0.807 55.155 56.100 -0.231 0.000 1.026 186 R CB 2.002 32.215 30.300 -0.146 0.000 1.307 186 R HN 0.716 nan 8.270 nan 0.000 0.475 187 Q N -0.847 118.857 119.800 -0.161 0.000 2.511 187 Q HA 0.421 4.763 4.340 0.004 0.000 0.289 187 Q C -0.885 175.097 176.000 -0.029 0.000 1.021 187 Q CA -0.944 54.799 55.803 -0.099 0.000 0.785 187 Q CB 1.592 30.309 28.738 -0.034 0.000 1.472 187 Q HN 0.611 nan 8.270 nan 0.000 0.411 188 T N -1.313 113.265 114.554 0.041 0.000 2.856 188 T HA 0.104 4.456 4.350 0.004 0.000 0.306 188 T C 0.962 175.707 174.700 0.076 0.000 1.062 188 T CA 0.392 62.551 62.100 0.099 0.000 1.083 188 T CB 0.788 69.773 68.868 0.195 0.000 0.984 188 T HN 0.609 nan 8.240 nan 0.000 0.542 189 T N 1.510 116.111 114.554 0.079 0.000 2.720 189 T HA -0.143 4.209 4.350 0.004 0.000 0.268 189 T C 1.615 176.349 174.700 0.057 0.000 1.037 189 T CA 1.776 63.913 62.100 0.063 0.000 1.144 189 T CB -0.606 68.303 68.868 0.068 0.000 0.864 189 T HN 0.946 nan 8.240 nan 0.000 0.444 190 D N 0.742 121.184 120.400 0.070 0.000 2.371 190 D HA 0.096 4.738 4.640 0.004 0.000 0.221 190 D C 1.615 177.934 176.300 0.032 0.000 0.986 190 D CA 0.917 54.950 54.000 0.054 0.000 0.899 190 D CB -0.913 39.928 40.800 0.067 0.000 0.902 190 D HN 0.490 nan 8.370 nan 0.000 0.530 191 G N 0.623 109.446 108.800 0.038 0.000 2.189 191 G HA2 -0.418 3.544 3.960 0.004 0.000 0.267 191 G HA3 -0.418 3.544 3.960 0.004 0.000 0.267 191 G C 1.111 175.987 174.900 -0.040 0.000 0.975 191 G CA 0.623 45.738 45.100 0.025 0.000 0.644 191 G HN 0.489 nan 8.290 nan 0.000 0.537 192 K N -1.077 119.256 120.400 -0.113 0.000 2.296 192 K HA 0.254 4.576 4.320 0.004 0.000 0.200 192 K C 0.144 176.275 176.600 -0.781 0.000 1.048 192 K CA 0.618 56.647 56.287 -0.431 0.000 0.966 192 K CB 0.159 32.350 32.500 -0.516 0.000 0.754 192 K HN 0.423 nan 8.250 nan 0.000 0.466 193 F N 0.328 120.248 119.950 -0.049 0.000 2.556 193 F HA 0.395 4.924 4.527 0.004 0.000 0.314 193 F C -0.035 175.680 175.800 -0.143 0.000 1.106 193 F CA -1.116 56.829 58.000 -0.092 0.000 0.911 193 F CB 1.363 40.325 39.000 -0.064 0.000 1.190 193 F HN -0.277 nan 8.300 nan 0.000 0.448 194 I N 3.563 124.116 120.570 -0.028 0.000 2.428 194 I HA 0.429 4.601 4.170 0.004 0.000 0.289 194 I C -0.816 175.227 176.117 -0.124 0.000 1.019 194 I CA -0.726 60.479 61.300 -0.158 0.000 1.351 194 I CB 1.272 39.113 38.000 -0.266 0.000 1.412 194 I HN 0.220 nan 8.210 nan 0.000 0.513 195 V N 7.328 127.113 119.914 -0.216 0.000 2.443 195 V HA 0.478 4.600 4.120 0.004 0.000 0.293 195 V C -0.444 175.517 176.094 -0.222 0.000 1.021 195 V CA -0.614 61.497 62.300 -0.314 0.000 0.848 195 V CB 1.464 32.903 31.823 -0.641 0.000 0.998 195 V HN 0.542 nan 8.190 nan 0.000 0.424 196 L N 2.118 123.273 121.223 -0.114 0.000 2.371 196 L HA 0.904 5.247 4.340 0.004 0.000 0.262 196 L C -0.665 176.163 176.870 -0.070 0.000 1.006 196 L CA -0.975 53.869 54.840 0.007 0.000 0.818 196 L CB 1.889 44.064 42.059 0.194 0.000 1.354 196 L HN 0.464 nan 8.230 nan 0.000 0.415 197 Q N 1.730 121.449 119.800 -0.135 0.000 2.267 197 Q HA 0.492 4.834 4.340 0.004 0.000 0.255 197 Q C -1.232 174.702 176.000 -0.109 0.000 0.923 197 Q CA 0.192 55.855 55.803 -0.234 0.000 0.925 197 Q CB 0.972 29.364 28.738 -0.577 0.000 1.195 197 Q HN 0.738 nan 8.270 nan 0.000 0.417 198 N N 1.733 120.429 118.700 -0.007 0.000 2.430 198 N HA 0.802 5.544 4.740 0.004 0.000 0.298 198 N C -1.583 174.042 175.510 0.193 0.000 1.130 198 N CA -0.412 52.688 53.050 0.084 0.000 0.894 198 N CB 1.992 40.542 38.487 0.104 0.000 1.209 198 N HN 0.617 nan 8.380 nan 0.000 0.503 199 A N -0.042 122.900 122.820 0.204 0.000 2.429 199 A HA 0.444 4.767 4.320 0.004 0.000 0.289 199 A C 0.163 177.832 177.584 0.141 0.000 1.043 199 A CA -0.572 51.607 52.037 0.237 0.000 0.722 199 A CB 0.618 19.821 19.000 0.338 0.000 1.243 199 A HN 0.616 nan 8.150 nan 0.000 0.415 200 S N 1.795 117.559 115.700 0.107 0.000 2.603 200 S HA 0.191 4.664 4.470 0.004 0.000 0.232 200 S C -0.413 174.221 174.600 0.055 0.000 1.016 200 S CA 0.517 58.761 58.200 0.073 0.000 0.976 200 S CB -0.438 62.798 63.200 0.060 0.000 0.921 200 S HN 0.636 nan 8.310 nan 0.000 0.516 201 P HA 0.413 nan 4.420 nan 0.000 0.245 201 P C 0.407 177.746 177.300 0.065 0.000 1.206 201 P CA 0.091 63.224 63.100 0.056 0.000 0.781 201 P CB -0.221 31.494 31.700 0.024 0.000 0.994 202 A N 1.398 124.256 122.820 0.063 0.000 2.540 202 A HA 0.339 4.661 4.320 0.004 0.000 0.239 202 A C 0.745 178.399 177.584 0.116 0.000 1.061 202 A CA 0.286 52.366 52.037 0.071 0.000 0.758 202 A CB -0.283 18.752 19.000 0.059 0.000 0.991 202 A HN 0.408 nan 8.150 nan 0.000 0.502 203 T N 0.271 114.912 114.554 0.144 0.000 2.907 203 T HA 0.698 5.050 4.350 0.004 0.000 0.284 203 T C -0.005 174.790 174.700 0.158 0.000 1.004 203 T CA 0.147 62.379 62.100 0.219 0.000 1.063 203 T CB 0.997 70.079 68.868 0.357 0.000 0.992 203 T HN 1.818 nan 8.240 nan 0.000 0.483 204 S N 1.872 117.660 115.700 0.147 0.000 2.615 204 S HA 0.673 5.145 4.470 0.004 0.000 0.269 204 S C -1.251 173.402 174.600 0.089 0.000 1.161 204 S CA -1.148 57.120 58.200 0.113 0.000 0.817 204 S CB 0.830 64.095 63.200 0.108 0.000 1.131 204 S HN 0.803 nan 8.310 nan 0.000 0.467 205 I N 1.266 121.881 120.570 0.076 0.000 2.404 205 I HA 0.600 4.772 4.170 0.004 0.000 0.293 205 I C 0.668 176.801 176.117 0.027 0.000 0.992 205 I CA -0.618 60.700 61.300 0.030 0.000 1.149 205 I CB 1.808 39.835 38.000 0.045 0.000 1.315 205 I HN 0.930 nan 8.210 nan 0.000 0.446 206 G N 6.899 115.712 108.800 0.023 0.000 2.371 206 G HA2 0.651 4.613 3.960 0.004 0.000 0.326 206 G HA3 0.651 4.613 3.960 0.004 0.000 0.326 206 G C -0.687 174.099 174.900 -0.190 0.000 1.127 206 G CA -0.362 44.726 45.100 -0.019 0.000 0.885 206 G HN 0.330 nan 8.290 nan 0.000 0.477 207 I N 2.007 122.322 120.570 -0.424 0.000 2.389 207 I HA 0.318 4.490 4.170 0.004 0.000 0.288 207 I C -0.330 175.624 176.117 -0.272 0.000 0.999 207 I CA -1.035 60.096 61.300 -0.280 0.000 1.129 207 I CB 1.301 39.153 38.000 -0.247 0.000 1.288 207 I HN 0.038 nan 8.210 nan 0.000 0.444 208 V N 5.121 125.004 119.914 -0.052 0.000 2.417 208 V HA 0.279 4.401 4.120 0.004 0.000 0.291 208 V C -0.064 176.102 176.094 0.120 0.000 1.024 208 V CA -0.669 61.648 62.300 0.028 0.000 0.861 208 V CB 2.142 33.993 31.823 0.046 0.000 0.985 208 V HN 0.644 nan 8.190 nan 0.000 0.436 209 D N 4.036 124.513 120.400 0.129 0.000 2.339 209 D HA 0.185 4.828 4.640 0.004 0.000 0.241 209 D C 0.869 177.100 176.300 -0.114 0.000 1.183 209 D CA -0.009 54.012 54.000 0.035 0.000 0.859 209 D CB 1.988 42.869 40.800 0.134 0.000 1.067 209 D HN 0.231 nan 8.370 nan 0.000 0.484 210 V N 4.714 124.480 119.914 -0.247 0.000 2.270 210 V HA -0.231 3.892 4.120 0.004 0.000 0.245 210 V C 2.495 178.506 176.094 -0.139 0.000 1.043 210 V CA 2.131 64.304 62.300 -0.211 0.000 1.014 210 V CB -0.788 30.888 31.823 -0.245 0.000 0.645 210 V HN 0.721 nan 8.190 nan 0.000 0.447 211 A N -0.161 122.561 122.820 -0.163 0.000 1.883 211 A HA -0.269 4.053 4.320 0.004 0.000 0.217 211 A C 2.251 179.796 177.584 -0.065 0.000 1.186 211 A CA 2.181 54.156 52.037 -0.103 0.000 0.624 211 A CB -0.467 18.464 19.000 -0.115 0.000 0.822 211 A HN 0.555 nan 8.150 nan 0.000 0.444 212 K N -1.574 118.792 120.400 -0.056 0.000 2.366 212 K HA 0.162 4.485 4.320 0.004 0.000 0.198 212 K C 1.002 177.598 176.600 -0.007 0.000 1.044 212 K CA 0.461 56.738 56.287 -0.017 0.000 0.973 212 K CB -0.182 32.324 32.500 0.010 0.000 0.767 212 K HN 0.705 nan 8.250 nan 0.000 0.475 213 G N 2.659 111.448 108.800 -0.018 0.000 2.273 213 G HA2 -0.210 3.752 3.960 0.004 0.000 0.280 213 G HA3 -0.210 3.752 3.960 0.004 0.000 0.280 213 G C -0.889 174.033 174.900 0.036 0.000 1.047 213 G CA 0.371 45.470 45.100 -0.000 0.000 0.869 213 G HN 0.258 nan 8.290 nan 0.000 0.502 214 D N -1.458 118.973 120.400 0.052 0.000 2.738 214 D HA 0.379 5.021 4.640 0.004 0.000 0.237 214 D C -0.434 175.948 176.300 0.137 0.000 1.123 214 D CA -0.669 53.388 54.000 0.095 0.000 0.856 214 D CB 1.065 41.913 40.800 0.080 0.000 1.552 214 D HN 0.125 nan 8.370 nan 0.000 0.480 215 Y N 1.810 122.134 120.300 0.040 0.000 2.531 215 Y HA 0.219 4.772 4.550 0.004 0.000 0.347 215 Y C 1.142 177.069 175.900 0.044 0.000 1.024 215 Y CA 0.208 58.334 58.100 0.043 0.000 1.306 215 Y CB 0.479 38.960 38.460 0.036 0.000 1.149 215 Y HN 0.190 nan 8.280 nan 0.000 0.527 216 V N 1.320 121.132 119.914 -0.169 0.000 3.556 216 V HA 0.417 4.539 4.120 0.004 0.000 0.287 216 V C -0.361 175.641 176.094 -0.154 0.000 1.422 216 V CA 0.402 62.653 62.300 -0.080 0.000 1.038 216 V CB 0.392 32.212 31.823 -0.005 0.000 0.850 216 V HN 0.623 nan 8.190 nan 0.000 0.437 217 E N -0.052 119.941 120.200 -0.345 0.000 2.388 217 E HA 0.459 4.812 4.350 0.004 0.000 0.280 217 E C -2.186 174.239 176.600 -0.290 0.000 1.019 217 E CA -0.340 55.922 56.400 -0.230 0.000 0.806 217 E CB 2.028 31.618 29.700 -0.183 0.000 1.246 217 E HN 0.210 nan 8.360 nan 0.000 0.443 218 D N 3.226 123.579 120.400 -0.078 0.000 2.476 218 D HA 0.268 4.910 4.640 0.004 0.000 0.251 218 D C -1.073 175.249 176.300 0.036 0.000 1.291 218 D CA -0.385 53.633 54.000 0.030 0.000 0.939 218 D CB 1.648 42.551 40.800 0.171 0.000 1.221 218 D HN 0.252 nan 8.370 nan 0.000 0.567 219 V N 4.513 124.453 119.914 0.043 0.000 2.267 219 V HA 0.064 4.186 4.120 0.004 0.000 0.254 219 V C 1.966 178.096 176.094 0.059 0.000 1.144 219 V CA 0.026 62.356 62.300 0.049 0.000 0.992 219 V CB 0.006 31.880 31.823 0.085 0.000 1.199 219 V HN 0.675 nan 8.190 nan 0.000 0.493 220 T N 0.559 115.142 114.554 0.049 0.000 3.007 220 T HA -0.113 4.239 4.350 0.004 0.000 0.270 220 T C 1.938 176.661 174.700 0.039 0.000 1.107 220 T CA 1.045 63.174 62.100 0.049 0.000 1.118 220 T CB -0.015 68.878 68.868 0.042 0.000 0.889 220 T HN 0.621 nan 8.240 nan 0.000 0.506 221 A N 1.681 124.517 122.820 0.027 0.000 2.032 221 A HA 0.248 4.570 4.320 0.004 0.000 0.221 221 A C 2.533 180.134 177.584 0.028 0.000 1.165 221 A CA 1.560 53.606 52.037 0.015 0.000 0.645 221 A CB -1.107 17.890 19.000 -0.005 0.000 0.807 221 A HN 0.817 nan 8.150 nan 0.000 0.453 222 A N -0.802 122.049 122.820 0.052 0.000 2.278 222 A HA 0.595 4.917 4.320 0.004 0.000 0.212 222 A C 1.174 178.810 177.584 0.087 0.000 1.213 222 A CA 0.538 52.619 52.037 0.074 0.000 0.840 222 A CB -0.916 18.146 19.000 0.103 0.000 0.866 222 A HN 1.062 nan 8.150 nan 0.000 0.489 223 A N -0.671 122.191 122.820 0.071 0.000 2.567 223 A HA 0.417 4.739 4.320 0.004 0.000 0.240 223 A C 1.655 179.279 177.584 0.067 0.000 1.053 223 A CA 0.743 52.824 52.037 0.074 0.000 0.755 223 A CB -0.651 18.380 19.000 0.051 0.000 0.978 223 A HN 1.968 nan 8.150 nan 0.000 0.507 224 G N 0.750 109.599 108.800 0.081 0.000 2.176 224 G HA2 -0.261 3.702 3.960 0.004 0.000 0.253 224 G HA3 -0.261 3.702 3.960 0.004 0.000 0.253 224 G C 0.380 175.330 174.900 0.083 0.000 0.979 224 G CA 0.340 45.474 45.100 0.056 0.000 0.641 224 G HN 1.232 nan 8.290 nan 0.000 0.530 225 c N -0.781 117.901 118.600 0.137 0.000 2.451 225 c HA 0.933 5.505 4.570 0.004 0.000 0.391 225 c C 0.199 174.503 174.090 0.356 0.000 1.286 225 c CA -0.832 55.605 56.329 0.181 0.000 1.935 225 c CB 1.434 44.022 42.510 0.131 0.000 2.188 225 c HN 0.549 nan 8.230 nan 0.000 0.523 226 W N 0.850 122.167 121.300 0.028 0.000 3.624 226 W HA 0.461 5.123 4.660 0.003 0.000 0.312 226 W C -0.643 175.900 176.519 0.040 0.000 1.203 226 W CA 0.241 57.603 57.345 0.029 0.000 1.225 226 W CB 1.589 31.052 29.460 0.004 0.000 1.321 226 W HN 1.255 nan 8.180 nan 0.000 0.506 227 S N 1.752 117.164 115.700 -0.480 0.000 3.461 227 S HA -0.171 4.301 4.470 0.004 0.000 0.820 227 S C -1.784 172.755 174.600 -0.102 0.000 1.142 227 S CA -0.212 57.778 58.200 -0.350 0.000 1.078 227 S CB -1.141 61.941 63.200 -0.197 0.000 0.674 227 S HN 0.910 nan 8.310 nan 0.000 0.333 228 V N 2.715 122.578 119.914 -0.085 0.000 2.409 228 V HA 0.650 4.772 4.120 0.004 0.000 0.291 228 V C -0.025 176.093 176.094 0.039 0.000 1.020 228 V CA -0.521 61.757 62.300 -0.037 0.000 0.848 228 V CB 1.184 32.877 31.823 -0.217 0.000 0.990 228 V HN 0.765 nan 8.190 nan 0.000 0.430 229 I N 7.798 128.439 120.570 0.119 0.000 2.371 229 I HA 0.417 4.589 4.170 0.004 0.000 0.282 229 I C -2.375 173.785 176.117 0.071 0.000 1.031 229 I CA -1.889 59.477 61.300 0.111 0.000 1.180 229 I CB 1.533 39.640 38.000 0.178 0.000 1.336 229 I HN 0.420 nan 8.210 nan 0.000 0.467 230 P HA 0.120 nan 4.420 nan 0.000 0.272 230 P C -0.964 176.292 177.300 -0.074 0.000 1.223 230 P CA -0.424 62.699 63.100 0.039 0.000 0.784 230 P CB 0.454 32.177 31.700 0.038 0.000 0.923 231 Q N 3.316 123.021 119.800 -0.157 0.000 2.390 231 Q HA 0.185 4.527 4.340 0.004 0.000 0.249 231 Q C -1.682 174.358 176.000 0.067 0.000 0.996 231 Q CA -1.608 54.020 55.803 -0.293 0.000 0.899 231 Q CB 0.769 29.214 28.738 -0.489 0.000 1.216 231 Q HN 0.342 nan 8.270 nan 0.000 0.465 232 P HA -0.124 nan 4.420 nan 0.000 0.234 232 P C 0.337 177.731 177.300 0.157 0.000 1.167 232 P CA 0.927 64.126 63.100 0.164 0.000 0.763 232 P CB 0.214 32.008 31.700 0.157 0.000 0.835 233 N N -1.030 117.802 118.700 0.220 0.000 2.230 233 N HA 0.043 4.786 4.740 0.004 0.000 0.202 233 N C 0.220 175.805 175.510 0.125 0.000 1.119 233 N CA 0.005 53.152 53.050 0.161 0.000 0.851 233 N CB 0.216 38.808 38.487 0.175 0.000 0.990 233 N HN 0.052 nan 8.380 nan 0.000 0.497 234 R N 0.090 120.655 120.500 0.108 0.000 2.771 234 R HA 0.351 4.694 4.340 0.004 0.000 0.274 234 R C -1.939 174.400 176.300 0.065 0.000 0.987 234 R CA -1.570 54.572 56.100 0.071 0.000 0.908 234 R CB 2.241 32.572 30.300 0.052 0.000 1.213 234 R HN -0.099 nan 8.270 nan 0.000 0.468 235 P HA -0.067 nan 4.420 nan 0.000 0.220 235 P C -0.038 177.322 177.300 0.101 0.000 1.152 235 P CA 1.161 64.306 63.100 0.076 0.000 0.812 235 P CB 0.467 32.210 31.700 0.072 0.000 0.792 236 R N -0.840 119.713 120.500 0.088 0.000 2.579 236 R HA 0.360 4.702 4.340 0.004 0.000 0.386 236 R C -0.443 175.897 176.300 0.067 0.000 1.065 236 R CA -0.068 56.098 56.100 0.110 0.000 1.143 236 R CB 0.819 31.175 30.300 0.093 0.000 1.357 236 R HN -0.029 nan 8.270 nan 0.000 0.644 237 S N 1.028 116.757 115.700 0.049 0.000 2.532 237 S HA 0.775 5.247 4.470 0.004 0.000 0.301 237 S C -0.795 173.821 174.600 0.026 0.000 1.083 237 S CA -0.679 57.484 58.200 -0.061 0.000 1.025 237 S CB 1.359 64.492 63.200 -0.112 0.000 1.056 237 S HN 0.324 nan 8.310 nan 0.000 0.494 238 F N -0.759 119.113 119.950 -0.129 0.000 2.686 238 F HA 0.791 5.321 4.527 0.004 0.000 0.311 238 F C -1.280 174.441 175.800 -0.133 0.000 1.128 238 F CA -1.352 56.562 58.000 -0.143 0.000 0.946 238 F CB 1.026 39.969 39.000 -0.094 0.000 1.336 238 F HN 0.384 nan 8.300 nan 0.000 0.457 239 M N 1.232 120.876 119.600 0.073 0.000 2.716 239 M HA 0.683 5.165 4.480 0.004 0.000 0.307 239 M C -0.858 175.544 176.300 0.169 0.000 1.223 239 M CA -0.797 54.520 55.300 0.029 0.000 0.871 239 M CB 2.570 35.167 32.600 -0.005 0.000 1.739 239 M HN 0.852 nan 8.290 nan 0.000 0.475 240 T N 0.801 115.423 114.554 0.114 0.000 2.900 240 T HA 0.683 5.035 4.350 0.004 0.000 0.303 240 T C -1.513 173.236 174.700 0.082 0.000 1.142 240 T CA -0.618 61.554 62.100 0.120 0.000 1.007 240 T CB 1.165 70.117 68.868 0.139 0.000 1.156 240 T HN 0.538 nan 8.240 nan 0.000 0.490 241 I N 3.161 123.784 120.570 0.088 0.000 2.342 241 I HA 0.396 4.568 4.170 0.004 0.000 0.291 241 I C 0.255 176.432 176.117 0.100 0.000 1.010 241 I CA -0.546 60.798 61.300 0.073 0.000 1.308 241 I CB 0.751 38.782 38.000 0.051 0.000 1.400 241 I HN 0.585 nan 8.210 nan 0.000 0.488 242 c N 3.526 122.156 118.600 0.051 0.000 2.505 242 c HA 0.417 4.989 4.570 0.004 0.000 0.358 242 c C 1.860 175.930 174.090 -0.033 0.000 1.226 242 c CA -0.488 55.855 56.329 0.023 0.000 1.900 242 c CB 1.350 43.859 42.510 -0.002 0.000 2.306 242 c HN 0.984 nan 8.230 nan 0.000 0.512 243 G N 0.638 109.414 108.800 -0.040 0.000 2.559 243 G HA2 -0.157 3.805 3.960 0.004 0.000 0.216 243 G HA3 -0.157 3.805 3.960 0.004 0.000 0.216 243 G C 0.905 175.715 174.900 -0.150 0.000 1.126 243 G CA 1.175 46.225 45.100 -0.083 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.567 119.737 120.400 -0.159 0.000 2.340 244 D HA 0.148 4.791 4.640 0.004 0.000 0.220 244 D C 1.721 177.812 176.300 -0.348 0.000 1.039 244 D CA 0.656 54.536 54.000 -0.199 0.000 0.866 244 D CB -0.534 40.183 40.800 -0.137 0.000 0.913 244 D HN 0.433 nan 8.370 nan 0.000 0.523 245 G N -0.647 107.850 108.800 -0.504 0.000 2.159 245 G HA2 -0.142 3.820 3.960 0.004 0.000 0.256 245 G HA3 -0.142 3.820 3.960 0.004 0.000 0.256 245 G C 0.550 175.115 174.900 -0.558 0.000 0.977 245 G CA 0.159 44.625 45.100 -1.056 0.000 0.652 245 G HN 0.826 nan 8.290 nan 0.000 0.531 246 G N -1.110 107.540 108.800 -0.250 0.000 2.705 246 G HA2 0.749 4.711 3.960 0.004 0.000 0.299 246 G HA3 0.749 4.711 3.960 0.004 0.000 0.299 246 G C -0.416 174.464 174.900 -0.032 0.000 1.315 246 G CA -1.127 43.914 45.100 -0.098 0.000 1.045 246 G HN 0.643 nan 8.290 nan 0.000 0.517 247 L N 0.091 121.313 121.223 -0.002 0.000 2.322 247 L HA 0.443 4.785 4.340 0.004 0.000 0.281 247 L C -0.761 176.109 176.870 -0.001 0.000 1.014 247 L CA -0.852 53.998 54.840 0.015 0.000 0.815 247 L CB 1.918 44.006 42.059 0.047 0.000 1.247 247 L HN 0.312 nan 8.230 nan 0.000 0.421 248 L N 2.675 123.896 121.223 -0.004 0.000 2.275 248 L HA 0.487 4.829 4.340 0.004 0.000 0.288 248 L C -0.142 176.682 176.870 -0.076 0.000 1.046 248 L CA 0.515 55.335 54.840 -0.033 0.000 0.805 248 L CB 1.499 43.546 42.059 -0.020 0.000 1.193 248 L HN 0.493 nan 8.230 nan 0.000 0.426 249 T N 6.473 120.955 114.554 -0.119 0.000 2.794 249 T HA 0.589 4.941 4.350 0.004 0.000 0.280 249 T C -0.326 174.188 174.700 -0.309 0.000 0.987 249 T CA -0.274 61.699 62.100 -0.213 0.000 0.993 249 T CB 0.856 69.632 68.868 -0.153 0.000 0.939 249 T HN 0.328 nan 8.240 nan 0.000 0.449 250 I N 4.072 124.293 120.570 -0.583 0.000 2.406 250 I HA 0.364 4.536 4.170 0.004 0.000 0.290 250 I C -0.335 175.407 176.117 -0.625 0.000 0.999 250 I CA -0.872 60.031 61.300 -0.662 0.000 1.124 250 I CB 1.712 39.128 38.000 -0.972 0.000 1.289 250 I HN 0.549 nan 8.210 nan 0.000 0.441 251 N N 7.620 126.116 118.700 -0.340 0.000 2.446 251 N HA 0.476 5.218 4.740 0.004 0.000 0.265 251 N C -0.620 174.786 175.510 -0.174 0.000 0.975 251 N CA -0.491 52.428 53.050 -0.220 0.000 0.928 251 N CB 2.539 40.942 38.487 -0.140 0.000 1.160 251 N HN 0.436 nan 8.380 nan 0.000 0.495 252 L N 0.954 122.089 121.223 -0.147 0.000 2.334 252 L HA 0.466 4.808 4.340 0.004 0.000 0.277 252 L C 1.539 178.320 176.870 -0.148 0.000 1.075 252 L CA -0.722 54.013 54.840 -0.175 0.000 0.804 252 L CB 0.895 42.796 42.059 -0.264 0.000 1.174 252 L HN 0.448 nan 8.230 nan 0.000 0.438 253 G N 0.878 109.589 108.800 -0.148 0.000 2.621 253 G HA2 0.123 4.086 3.960 0.004 0.000 0.271 253 G HA3 0.123 4.086 3.960 0.004 0.000 0.271 253 G C 0.424 175.282 174.900 -0.070 0.000 1.236 253 G CA -0.375 44.673 45.100 -0.085 0.000 0.958 253 G HN 0.815 nan 8.290 nan 0.000 0.512 254 E N -0.292 119.924 120.200 0.026 0.000 2.478 254 E HA -0.080 4.272 4.350 0.004 0.000 0.198 254 E C 1.092 177.823 176.600 0.218 0.000 1.046 254 E CA 0.851 57.336 56.400 0.142 0.000 0.870 254 E CB 0.219 29.982 29.700 0.105 0.000 0.818 254 E HN 0.611 nan 8.360 nan 0.000 0.527 255 D N -0.918 119.535 120.400 0.088 0.000 2.339 255 D HA 0.037 4.679 4.640 0.004 0.000 0.217 255 D C 1.346 177.640 176.300 -0.011 0.000 1.050 255 D CA 0.631 54.691 54.000 0.099 0.000 0.856 255 D CB 0.218 41.036 40.800 0.032 0.000 0.922 255 D HN 0.139 nan 8.370 nan 0.000 0.518 256 G N 0.237 108.787 108.800 -0.417 0.000 2.179 256 G HA2 -0.310 3.652 3.960 0.004 0.000 0.260 256 G HA3 -0.310 3.652 3.960 0.004 0.000 0.260 256 G C 0.204 174.847 174.900 -0.430 0.000 0.977 256 G CA 0.272 44.824 45.100 -0.913 0.000 0.641 256 G HN 0.457 nan 8.290 nan 0.000 0.533 257 K N 0.277 120.534 120.400 -0.239 0.000 2.118 257 K HA 0.533 4.855 4.320 0.004 0.000 0.264 257 K C 0.682 177.196 176.600 -0.144 0.000 1.000 257 K CA -0.741 55.455 56.287 -0.151 0.000 0.929 257 K CB 1.985 34.432 32.500 -0.088 0.000 1.021 257 K HN 0.015 nan 8.250 nan 0.000 0.463 258 V N 2.684 122.533 119.914 -0.109 0.000 2.493 258 V HA -0.086 4.036 4.120 0.004 0.000 0.292 258 V C 1.128 177.167 176.094 -0.092 0.000 1.016 258 V CA 0.617 62.854 62.300 -0.105 0.000 1.097 258 V CB 0.548 32.322 31.823 -0.083 0.000 0.947 258 V HN 1.005 nan 8.190 nan 0.000 0.479 259 A N 4.417 127.177 122.820 -0.100 0.000 1.997 259 A HA 0.383 4.706 4.320 0.004 0.000 0.212 259 A C 0.967 178.510 177.584 -0.069 0.000 1.178 259 A CA 0.897 52.888 52.037 -0.076 0.000 0.698 259 A CB 0.124 19.081 19.000 -0.070 0.000 0.842 259 A HN 1.114 nan 8.150 nan 0.000 0.458 260 S N -1.713 113.935 115.700 -0.088 0.000 2.615 260 S HA 0.538 5.011 4.470 0.004 0.000 0.268 260 S C -1.133 173.402 174.600 -0.109 0.000 1.146 260 S CA -0.232 57.920 58.200 -0.080 0.000 0.818 260 S CB 0.739 63.900 63.200 -0.065 0.000 1.111 260 S HN 0.980 nan 8.310 nan 0.000 0.465 261 Q N -0.236 119.508 119.800 -0.093 0.000 2.534 261 Q HA 0.823 5.165 4.340 0.004 0.000 0.290 261 Q C -1.499 174.454 176.000 -0.078 0.000 0.991 261 Q CA -0.900 54.838 55.803 -0.109 0.000 0.783 261 Q CB 1.839 30.515 28.738 -0.103 0.000 1.470 261 Q HN 1.410 nan 8.270 nan 0.000 0.406 262 S N 0.478 116.131 115.700 -0.078 0.000 2.570 262 S HA 0.758 5.230 4.470 0.004 0.000 0.270 262 S C -1.227 173.347 174.600 -0.044 0.000 1.149 262 S CA -1.141 57.030 58.200 -0.050 0.000 0.837 262 S CB 1.955 65.133 63.200 -0.036 0.000 1.124 262 S HN 0.593 nan 8.310 nan 0.000 0.465 263 R N 1.625 122.108 120.500 -0.028 0.000 2.494 263 R HA 0.635 4.977 4.340 0.004 0.000 0.305 263 R C 0.151 176.444 176.300 -0.010 0.000 0.959 263 R CA -0.488 55.598 56.100 -0.022 0.000 0.864 263 R CB 1.771 32.057 30.300 -0.025 0.000 1.159 263 R HN 1.001 nan 8.270 nan 0.000 0.446 264 S N 1.689 117.388 115.700 -0.002 0.000 2.645 264 S HA 0.368 4.840 4.470 0.004 0.000 0.266 264 S C 0.216 174.816 174.600 -0.001 0.000 1.258 264 S CA -0.619 57.589 58.200 0.013 0.000 0.990 264 S CB 1.308 64.530 63.200 0.035 0.000 0.967 264 S HN 0.371 nan 8.310 nan 0.000 0.556 265 K N 0.392 120.797 120.400 0.008 0.000 2.149 265 K HA 0.120 4.442 4.320 0.004 0.000 0.245 265 K C 0.374 176.963 176.600 -0.017 0.000 1.024 265 K CA -0.391 55.894 56.287 -0.003 0.000 0.899 265 K CB 0.172 32.679 32.500 0.013 0.000 1.038 265 K HN 0.703 nan 8.250 nan 0.000 0.496 266 Q N 1.636 121.409 119.800 -0.045 0.000 2.300 266 Q HA -0.070 4.272 4.340 0.004 0.000 0.280 266 Q C 0.491 176.467 176.000 -0.040 0.000 1.033 266 Q CA 0.192 55.938 55.803 -0.096 0.000 0.903 266 Q CB 0.717 29.377 28.738 -0.129 0.000 1.195 266 Q HN 0.618 nan 8.270 nan 0.000 0.386 267 M N 4.875 124.447 119.600 -0.047 0.000 2.412 267 M HA 0.167 4.649 4.480 0.004 0.000 0.263 267 M C -0.572 175.762 176.300 0.056 0.000 1.122 267 M CA 0.701 56.055 55.300 0.089 0.000 1.179 267 M CB 0.524 33.220 32.600 0.161 0.000 1.335 267 M HN 0.638 nan 8.290 nan 0.000 0.465 268 F N -1.811 117.948 119.950 -0.318 0.000 2.629 268 F HA 0.616 5.146 4.527 0.004 0.000 0.316 268 F C -0.671 174.976 175.800 -0.255 0.000 1.081 268 F CA -1.321 56.377 58.000 -0.503 0.000 0.954 268 F CB 1.043 39.444 39.000 -0.997 0.000 1.337 268 F HN -0.257 nan 8.300 nan 0.000 0.474 269 S N 1.582 117.196 115.700 -0.142 0.000 2.416 269 S HA 0.314 4.786 4.470 0.004 0.000 0.287 269 S C 0.754 175.279 174.600 -0.125 0.000 1.139 269 S CA -0.571 57.527 58.200 -0.169 0.000 1.058 269 S CB 0.744 63.928 63.200 -0.026 0.000 0.967 269 S HN 0.640 nan 8.310 nan 0.000 0.495 270 V N 6.419 126.140 119.914 -0.322 0.000 2.332 270 V HA -0.143 3.979 4.120 0.004 0.000 0.248 270 V C 2.415 178.461 176.094 -0.081 0.000 1.055 270 V CA 1.617 63.824 62.300 -0.155 0.000 1.038 270 V CB -0.464 31.223 31.823 -0.226 0.000 0.651 270 V HN 0.711 nan 8.190 nan 0.000 0.450 271 K N -0.307 120.041 120.400 -0.087 0.000 2.076 271 K HA -0.058 4.264 4.320 0.004 0.000 0.204 271 K C 1.741 178.331 176.600 -0.017 0.000 1.051 271 K CA 1.230 57.479 56.287 -0.063 0.000 0.949 271 K CB -0.419 32.045 32.500 -0.059 0.000 0.726 271 K HN 0.457 nan 8.250 nan 0.000 0.443 272 D N 0.071 120.478 120.400 0.012 0.000 2.301 272 D HA -0.041 4.601 4.640 0.004 0.000 0.206 272 D C -0.110 176.290 176.300 0.166 0.000 0.979 272 D CA 0.735 54.766 54.000 0.053 0.000 0.874 272 D CB 0.338 41.153 40.800 0.024 0.000 0.968 272 D HN 0.054 nan 8.370 nan 0.000 0.510 273 D N -0.057 120.450 120.400 0.178 0.000 3.118 273 D HA 0.118 4.761 4.640 0.004 0.000 0.286 273 D C -2.728 173.627 176.300 0.092 0.000 1.255 273 D CA -1.504 52.660 54.000 0.273 0.000 0.748 273 D CB 1.060 42.067 40.800 0.345 0.000 1.332 273 D HN -0.111 nan 8.370 nan 0.000 0.575 274 P HA 0.144 nan 4.420 nan 0.000 0.268 274 P C 0.410 177.417 177.300 -0.488 0.000 1.204 274 P CA -0.208 62.661 63.100 -0.385 0.000 0.768 274 P CB 0.682 31.880 31.700 -0.837 0.000 0.842 275 I N -0.514 119.623 120.570 -0.722 0.000 2.577 275 I HA 0.426 4.598 4.170 0.004 0.000 0.300 275 I C 0.092 176.061 176.117 -0.246 0.000 0.990 275 I CA -1.021 59.997 61.300 -0.470 0.000 1.283 275 I CB 0.222 37.762 38.000 -0.767 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.904 123.870 119.950 0.027 0.000 2.471 276 F HA 0.220 4.749 4.527 0.003 0.000 0.353 276 F C 1.592 177.458 175.800 0.109 0.000 1.113 276 F CA -0.331 57.732 58.000 0.104 0.000 1.262 276 F CB 0.760 39.841 39.000 0.134 0.000 1.146 276 F HN 0.537 nan 8.300 nan 0.000 0.578 277 I N 0.434 121.156 120.570 0.253 0.000 2.614 277 I HA 0.068 4.241 4.170 0.004 0.000 0.258 277 I C 1.093 177.446 176.117 0.392 0.000 1.189 277 I CA 0.315 61.755 61.300 0.233 0.000 1.462 277 I CB -0.683 37.385 38.000 0.114 0.000 1.092 277 I HN 0.446 nan 8.210 nan 0.000 0.442 278 A N 4.400 127.454 122.820 0.389 0.000 2.484 278 A HA 0.377 4.699 4.320 0.004 0.000 0.268 278 A C -2.196 175.502 177.584 0.191 0.000 1.114 278 A CA -1.085 51.137 52.037 0.309 0.000 0.780 278 A CB -0.775 18.401 19.000 0.293 0.000 1.061 278 A HN 0.268 nan 8.150 nan 0.000 0.505 279 P HA 0.349 nan 4.420 nan 0.000 0.278 279 P C -0.541 176.675 177.300 -0.140 0.000 1.238 279 P CA -0.222 62.692 63.100 -0.311 0.000 0.794 279 P CB 1.383 32.947 31.700 -0.227 0.000 0.955 280 A N 3.729 126.449 122.820 -0.167 0.000 2.478 280 A HA 0.382 4.704 4.320 0.004 0.000 0.327 280 A C -0.436 177.172 177.584 0.039 0.000 1.431 280 A CA -0.478 51.553 52.037 -0.009 0.000 1.014 280 A CB -0.701 18.318 19.000 0.033 0.000 1.143 280 A HN 0.514 nan 8.150 nan 0.000 0.532 281 L N 2.706 123.958 121.223 0.049 0.000 2.257 281 L HA 0.465 4.807 4.340 0.004 0.000 0.290 281 L C -0.311 176.620 176.870 0.100 0.000 1.044 281 L CA -0.056 54.831 54.840 0.079 0.000 0.810 281 L CB 0.924 43.036 42.059 0.088 0.000 1.193 281 L HN 0.654 nan 8.230 nan 0.000 0.425 282 D N 2.384 122.842 120.400 0.096 0.000 2.478 282 D HA 0.157 4.799 4.640 0.004 0.000 0.263 282 D C 0.709 177.043 176.300 0.055 0.000 1.153 282 D CA -0.333 53.699 54.000 0.053 0.000 1.038 282 D CB 1.525 42.339 40.800 0.024 0.000 1.120 282 D HN 0.546 nan 8.370 nan 0.000 0.564 283 K N -0.494 119.915 120.400 0.016 0.000 2.209 283 K HA -0.129 4.193 4.320 0.004 0.000 0.204 283 K C 0.356 176.966 176.600 0.017 0.000 1.048 283 K CA 1.482 57.798 56.287 0.049 0.000 0.940 283 K CB 0.218 32.730 32.500 0.020 0.000 0.729 283 K HN 0.401 nan 8.250 nan 0.000 0.451 284 D N -0.847 119.392 120.400 -0.268 0.000 2.562 284 D HA 0.036 4.679 4.640 0.004 0.000 0.246 284 D C -0.600 174.861 176.300 -1.398 0.000 1.347 284 D CA -0.335 53.236 54.000 -0.715 0.000 0.800 284 D CB 0.189 40.794 40.800 -0.326 0.000 1.111 284 D HN 0.246 nan 8.370 nan 0.000 0.508 285 K N -1.208 118.548 120.400 -1.073 0.000 2.607 285 K HA 0.783 5.105 4.320 0.004 0.000 0.287 285 K C -1.824 174.637 176.600 -0.231 0.000 0.996 285 K CA -1.181 54.642 56.287 -0.774 0.000 0.876 285 K CB 1.617 33.842 32.500 -0.459 0.000 1.496 285 K HN -0.020 nan 8.250 nan 0.000 0.415 286 A N 1.367 124.134 122.820 -0.088 0.000 2.449 286 A HA 0.615 4.937 4.320 0.004 0.000 0.302 286 A C -1.385 175.974 177.584 -0.376 0.000 1.048 286 A CA -0.768 51.184 52.037 -0.142 0.000 0.708 286 A CB 0.962 19.960 19.000 -0.003 0.000 1.274 286 A HN 0.713 nan 8.150 nan 0.000 0.410 287 H N 0.406 119.338 119.070 -0.231 0.000 2.573 287 H HA 0.681 5.239 4.556 0.004 0.000 0.351 287 H C -1.582 173.493 175.328 -0.423 0.000 1.163 287 H CA -0.181 55.796 56.048 -0.118 0.000 1.205 287 H CB 1.739 31.507 29.762 0.010 0.000 1.605 287 H HN 0.545 nan 8.280 nan 0.000 0.525 288 F N 0.430 120.509 119.950 0.214 0.000 2.578 288 F HA 0.294 4.823 4.527 0.003 0.000 0.311 288 F C 0.165 176.032 175.800 0.112 0.000 1.094 288 F CA -1.064 57.020 58.000 0.140 0.000 0.923 288 F CB 1.924 40.976 39.000 0.087 0.000 1.230 288 F HN 0.275 nan 8.300 nan 0.000 0.450 289 V N -0.253 119.818 119.914 0.263 0.000 2.834 289 V HA 0.908 5.031 4.120 0.004 0.000 0.313 289 V C -0.208 176.097 176.094 0.351 0.000 1.060 289 V CA -0.620 61.784 62.300 0.173 0.000 0.989 289 V CB 1.441 33.262 31.823 -0.003 0.000 1.041 289 V HN 0.850 nan 8.190 nan 0.000 0.459 290 S N 1.596 117.480 115.700 0.308 0.000 2.704 290 S HA 0.501 4.973 4.470 0.004 0.000 0.305 290 S C 0.521 175.343 174.600 0.369 0.000 1.107 290 S CA -0.603 57.785 58.200 0.313 0.000 0.993 290 S CB 1.102 64.469 63.200 0.278 0.000 1.110 290 S HN 0.717 nan 8.310 nan 0.000 0.534 291 Y N -0.443 119.749 120.300 -0.180 0.000 2.315 291 Y HA -0.163 4.389 4.550 0.004 0.000 0.288 291 Y C 1.085 176.750 175.900 -0.391 0.000 1.154 291 Y CA 1.364 59.226 58.100 -0.397 0.000 1.229 291 Y CB -0.226 37.707 38.460 -0.879 0.000 0.980 291 Y HN 0.720 nan 8.280 nan 0.000 0.540 292 Y N -1.327 119.100 120.300 0.210 0.000 2.507 292 Y HA 0.320 4.872 4.550 0.004 0.000 0.254 292 Y C 1.475 177.425 175.900 0.083 0.000 1.171 292 Y CA 0.084 58.256 58.100 0.119 0.000 1.238 292 Y CB 0.888 39.408 38.460 0.100 0.000 1.148 292 Y HN 0.081 nan 8.280 nan 0.000 0.525 293 G N 0.493 109.395 108.800 0.171 0.000 2.130 293 G HA2 -0.247 3.715 3.960 0.004 0.000 0.216 293 G HA3 -0.247 3.715 3.960 0.004 0.000 0.216 293 G C -0.280 174.625 174.900 0.010 0.000 0.999 293 G CA -0.378 44.762 45.100 0.066 0.000 0.686 293 G HN 0.268 nan 8.290 nan 0.000 0.515 294 N N -0.748 117.970 118.700 0.029 0.000 2.476 294 N HA 0.687 5.430 4.740 0.004 0.000 0.276 294 N C -0.085 175.267 175.510 -0.262 0.000 1.204 294 N CA -0.188 52.781 53.050 -0.135 0.000 0.974 294 N CB 1.960 40.405 38.487 -0.070 0.000 1.204 294 N HN 0.168 nan 8.380 nan 0.000 0.543 295 V N 1.313 120.849 119.914 -0.631 0.000 2.588 295 V HA 0.442 4.564 4.120 0.004 0.000 0.304 295 V C -1.168 174.604 176.094 -0.537 0.000 1.042 295 V CA -0.698 61.225 62.300 -0.628 0.000 0.877 295 V CB 0.945 31.944 31.823 -1.373 0.000 0.996 295 V HN 0.500 nan 8.190 nan 0.000 0.425 296 Y N 1.561 121.884 120.300 0.039 0.000 2.562 296 Y HA 0.767 5.320 4.550 0.004 0.000 0.343 296 Y C 0.495 176.579 175.900 0.308 0.000 1.025 296 Y CA -0.589 57.624 58.100 0.188 0.000 1.082 296 Y CB 2.455 41.026 38.460 0.185 0.000 1.264 296 Y HN 0.734 nan 8.280 nan 0.000 0.478 297 S N 0.584 116.547 115.700 0.438 0.000 2.595 297 S HA 0.939 5.411 4.470 0.004 0.000 0.281 297 S C -1.411 173.356 174.600 0.279 0.000 1.117 297 S CA -0.867 57.515 58.200 0.303 0.000 0.873 297 S CB 1.879 65.162 63.200 0.139 0.000 1.108 297 S HN 0.990 nan 8.310 nan 0.000 0.477 298 A N 1.529 124.495 122.820 0.243 0.000 2.340 298 A HA 0.628 4.950 4.320 0.004 0.000 0.297 298 A C -1.053 176.634 177.584 0.172 0.000 1.195 298 A CA -0.525 51.673 52.037 0.269 0.000 0.769 298 A CB 0.802 20.050 19.000 0.414 0.000 1.163 298 A HN 0.820 nan 8.150 nan 0.000 0.472 299 D N 3.005 123.459 120.400 0.089 0.000 2.329 299 D HA 0.422 5.064 4.640 0.004 0.000 0.232 299 D C -0.532 175.787 176.300 0.031 0.000 1.088 299 D CA -0.281 53.678 54.000 -0.069 0.000 0.835 299 D CB 0.578 41.346 40.800 -0.052 0.000 1.078 299 D HN 0.413 nan 8.370 nan 0.000 0.495 300 F N 1.653 121.616 119.950 0.023 0.000 2.908 300 F HA 0.223 4.752 4.527 0.004 0.000 0.328 300 F C 1.573 177.382 175.800 0.015 0.000 1.211 300 F CA -0.728 57.285 58.000 0.022 0.000 1.291 300 F CB -0.294 38.721 39.000 0.026 0.000 0.962 300 F HN 0.158 nan 8.300 nan 0.000 0.505 301 S N -0.616 115.036 115.700 -0.080 0.000 2.423 301 S HA 0.185 4.657 4.470 0.004 0.000 0.231 301 S C 1.186 175.806 174.600 0.033 0.000 1.014 301 S CA 0.485 58.660 58.200 -0.042 0.000 0.965 301 S CB -0.631 62.525 63.200 -0.074 0.000 0.785 301 S HN 0.539 nan 8.310 nan 0.000 0.495 302 G N 0.229 109.060 108.800 0.052 0.000 2.613 302 G HA2 0.448 4.410 3.960 0.004 0.000 0.303 302 G HA3 0.448 4.410 3.960 0.004 0.000 0.303 302 G C -0.322 174.623 174.900 0.075 0.000 1.312 302 G CA -0.401 44.731 45.100 0.055 0.000 1.036 302 G HN 0.052 nan 8.290 nan 0.000 0.513 303 D N -0.308 120.121 120.400 0.049 0.000 2.219 303 D HA -0.003 4.639 4.640 0.004 0.000 0.205 303 D C 0.598 176.920 176.300 0.037 0.000 0.970 303 D CA 1.017 55.039 54.000 0.037 0.000 0.851 303 D CB 0.367 41.177 40.800 0.018 0.000 0.943 303 D HN 0.309 nan 8.370 nan 0.000 0.488 304 E N 0.494 120.719 120.200 0.043 0.000 2.166 304 E HA 0.275 4.628 4.350 0.004 0.000 0.275 304 E C -0.370 176.273 176.600 0.072 0.000 0.941 304 E CA -0.614 55.811 56.400 0.042 0.000 0.784 304 E CB 2.873 32.591 29.700 0.029 0.000 1.115 304 E HN -0.186 nan 8.360 nan 0.000 0.399 305 V N 3.488 123.452 119.914 0.084 0.000 2.555 305 V HA 0.067 4.189 4.120 0.004 0.000 0.286 305 V C 0.447 176.601 176.094 0.100 0.000 1.044 305 V CA -0.015 62.362 62.300 0.128 0.000 1.026 305 V CB 0.233 32.142 31.823 0.144 0.000 0.981 305 V HN 0.435 nan 8.190 nan 0.000 0.480 306 K N 4.016 124.476 120.400 0.101 0.000 2.213 306 K HA 0.641 4.963 4.320 0.004 0.000 0.270 306 K C -0.577 176.090 176.600 0.111 0.000 1.002 306 K CA -0.557 55.781 56.287 0.085 0.000 0.868 306 K CB 1.963 34.501 32.500 0.062 0.000 1.093 306 K HN 0.631 nan 8.250 nan 0.000 0.454 307 V N -1.060 118.925 119.914 0.118 0.000 2.769 307 V HA 0.641 4.763 4.120 0.004 0.000 0.312 307 V C -0.602 175.594 176.094 0.170 0.000 1.058 307 V CA -0.544 61.851 62.300 0.160 0.000 0.952 307 V CB 1.820 33.739 31.823 0.161 0.000 1.019 307 V HN 0.786 nan 8.190 nan 0.000 0.445 308 D N 0.255 120.790 120.400 0.225 0.000 2.692 308 D HA 0.758 5.401 4.640 0.004 0.000 0.303 308 D C -0.262 176.205 176.300 0.279 0.000 1.278 308 D CA 0.925 55.056 54.000 0.219 0.000 0.852 308 D CB 1.908 42.809 40.800 0.169 0.000 1.375 308 D HN 1.667 nan 8.370 nan 0.000 0.453 309 G N 0.373 109.284 108.800 0.184 0.000 2.497 309 G HA2 0.189 4.151 3.960 0.004 0.000 0.686 309 G HA3 0.189 4.151 3.960 0.004 0.000 0.686 309 G C -2.935 171.937 174.900 -0.046 0.000 1.288 309 G CA -0.562 44.517 45.100 -0.036 0.000 0.899 309 G HN 0.471 nan 8.290 nan 0.000 0.608 310 P HA 0.575 nan 4.420 nan 0.000 0.284 310 P C -0.247 176.997 177.300 -0.092 0.000 1.258 310 P CA -0.581 62.187 63.100 -0.552 0.000 0.824 310 P CB 0.752 32.158 31.700 -0.490 0.000 1.038 311 W N 0.348 121.536 121.300 -0.188 0.000 2.647 311 W HA 0.621 5.284 4.660 0.004 0.000 0.353 311 W C -0.983 175.505 176.519 -0.052 0.000 1.080 311 W CA -1.203 56.094 57.345 -0.080 0.000 1.208 311 W CB 0.614 30.048 29.460 -0.044 0.000 1.396 311 W HN 0.290 nan 8.180 nan 0.000 0.573 312 S N 1.138 116.966 115.700 0.213 0.000 2.462 312 S HA 0.333 4.805 4.470 0.004 0.000 0.294 312 S C 0.895 175.587 174.600 0.154 0.000 1.144 312 S CA -0.683 57.565 58.200 0.080 0.000 1.088 312 S CB 0.887 64.158 63.200 0.118 0.000 1.009 312 S HN 0.515 nan 8.310 nan 0.000 0.484 313 L N 4.090 125.319 121.223 0.011 0.000 2.362 313 L HA 0.098 4.440 4.340 0.004 0.000 0.219 313 L C 0.090 177.148 176.870 0.313 0.000 1.134 313 L CA 0.720 55.653 54.840 0.155 0.000 0.807 313 L CB -0.381 41.735 42.059 0.096 0.000 0.927 313 L HN 0.486 nan 8.230 nan 0.000 0.447 314 L N 0.336 121.708 121.223 0.247 0.000 2.317 314 L HA 0.313 4.655 4.340 0.004 0.000 0.281 314 L C -0.173 176.788 176.870 0.152 0.000 1.024 314 L CA -0.850 54.143 54.840 0.255 0.000 0.810 314 L CB 1.257 43.455 42.059 0.231 0.000 1.240 314 L HN 0.116 nan 8.230 nan 0.000 0.427 315 N N -0.030 118.725 118.700 0.091 0.000 2.538 315 N HA 0.143 4.886 4.740 0.004 0.000 0.292 315 N C 0.218 175.769 175.510 0.068 0.000 1.262 315 N CA -0.617 52.463 53.050 0.050 0.000 0.976 315 N CB 0.465 38.944 38.487 -0.014 0.000 1.161 315 N HN 0.387 nan 8.380 nan 0.000 0.598 316 D N -1.077 119.352 120.400 0.049 0.000 2.117 316 D HA -0.094 4.548 4.640 0.004 0.000 0.197 316 D C 1.927 178.272 176.300 0.076 0.000 0.987 316 D CA 2.171 56.207 54.000 0.060 0.000 0.829 316 D CB -0.629 40.195 40.800 0.041 0.000 0.961 316 D HN 0.797 nan 8.370 nan 0.000 0.460 317 E N 1.417 121.653 120.200 0.061 0.000 2.051 317 E HA -0.199 4.153 4.350 0.004 0.000 0.192 317 E C 1.719 178.412 176.600 0.156 0.000 0.991 317 E CA 1.578 58.027 56.400 0.081 0.000 0.799 317 E CB -0.778 28.944 29.700 0.038 0.000 0.748 317 E HN 0.228 nan 8.360 nan 0.000 0.449 318 D N 0.460 120.948 120.400 0.147 0.000 2.116 318 D HA -0.151 4.491 4.640 0.004 0.000 0.193 318 D C 1.951 178.481 176.300 0.385 0.000 0.998 318 D CA 1.638 55.816 54.000 0.295 0.000 0.836 318 D CB -0.241 40.720 40.800 0.268 0.000 0.951 318 D HN 0.481 nan 8.370 nan 0.000 0.449 319 K N 0.548 121.091 120.400 0.239 0.000 2.148 319 K HA -0.002 4.320 4.320 0.004 0.000 0.204 319 K C 2.126 178.824 176.600 0.165 0.000 1.050 319 K CA 0.889 57.291 56.287 0.191 0.000 0.942 319 K CB -0.044 32.535 32.500 0.132 0.000 0.724 319 K HN 0.031 nan 8.250 nan 0.000 0.446 320 A N 1.793 124.708 122.820 0.159 0.000 1.972 320 A HA -0.157 4.165 4.320 0.004 0.000 0.219 320 A C 1.627 179.288 177.584 0.128 0.000 1.169 320 A CA 1.413 53.525 52.037 0.125 0.000 0.635 320 A CB -0.089 18.978 19.000 0.111 0.000 0.810 320 A HN 0.161 nan 8.150 nan 0.000 0.446 321 K N -0.728 119.788 120.400 0.192 0.000 2.399 321 K HA 0.091 4.413 4.320 0.004 0.000 0.204 321 K C -0.457 176.136 176.600 -0.011 0.000 1.023 321 K CA -0.093 56.256 56.287 0.104 0.000 1.127 321 K CB 0.258 32.859 32.500 0.168 0.000 0.856 321 K HN 0.418 nan 8.250 nan 0.000 0.514 322 N N 0.558 119.310 118.700 0.087 0.000 2.735 322 N HA -0.164 4.578 4.740 0.004 0.000 0.248 322 N C -1.132 174.363 175.510 -0.024 0.000 1.083 322 N CA 0.768 53.842 53.050 0.040 0.000 0.703 322 N CB -1.510 36.972 38.487 -0.009 0.000 1.005 322 N HN 0.264 nan 8.380 nan 0.000 0.550 323 W N 0.489 121.797 121.300 0.014 0.000 2.264 323 W HA 0.308 4.970 4.660 0.003 0.000 0.331 323 W C 1.219 177.611 176.519 -0.212 0.000 1.364 323 W CA -0.105 57.181 57.345 -0.099 0.000 1.253 323 W CB 0.533 30.010 29.460 0.028 0.000 1.215 323 W HN 0.065 nan 8.180 nan 0.000 0.561 324 V N 1.735 121.519 119.914 -0.217 0.000 3.159 324 V HA 0.681 4.803 4.120 0.004 0.000 0.308 324 V C -2.802 173.037 176.094 -0.424 0.000 1.190 324 V CA -3.512 58.631 62.300 -0.262 0.000 1.037 324 V CB 1.788 33.476 31.823 -0.226 0.000 1.060 324 V HN 0.219 nan 8.190 nan 0.000 0.437 325 P HA 0.600 nan 4.420 nan 0.000 0.274 325 P C -0.163 177.081 177.300 -0.093 0.000 1.237 325 P CA 0.360 63.304 63.100 -0.259 0.000 0.793 325 P CB 0.972 32.472 31.700 -0.334 0.000 0.977 326 G N -0.601 108.190 108.800 -0.014 0.000 2.742 326 G HA2 0.647 4.609 3.960 0.004 0.000 0.296 326 G HA3 0.647 4.609 3.960 0.004 0.000 0.296 326 G C -0.835 174.078 174.900 0.021 0.000 1.436 326 G CA -0.188 44.994 45.100 0.137 0.000 0.928 326 G HN 0.797 nan 8.290 nan 0.000 0.520 327 G N -0.403 108.379 108.800 -0.029 0.000 2.291 327 G HA2 0.323 4.285 3.960 0.004 0.000 0.249 327 G HA3 0.323 4.285 3.960 0.004 0.000 0.249 327 G C -0.522 174.295 174.900 -0.138 0.000 1.340 327 G CA 0.174 45.264 45.100 -0.016 0.000 1.017 327 G HN 0.724 nan 8.290 nan 0.000 0.470 328 Y N 0.000 120.398 120.300 0.163 0.000 3.131 328 Y HA 0.399 4.951 4.550 0.005 0.000 0.163 328 Y C 1.545 177.600 175.900 0.258 0.000 0.886 328 Y CA 0.168 58.366 58.100 0.164 0.000 1.800 328 Y CB 0.243 38.614 38.460 -0.148 0.000 1.321 328 Y HN 0.293 nan 8.280 nan 0.000 0.387 329 N N 3.109 122.008 118.700 0.332 0.000 3.050 329 N HA 0.105 4.847 4.740 0.004 0.000 0.289 329 N C 0.615 176.263 175.510 0.230 0.000 1.209 329 N CA 0.236 53.449 53.050 0.273 0.000 1.154 329 N CB 0.112 38.715 38.487 0.193 0.000 1.444 329 N HN 0.493 nan 8.380 nan 0.000 0.529 330 L N -0.929 120.395 121.223 0.168 0.000 2.607 330 L HA 0.277 4.619 4.340 0.004 0.000 0.228 330 L C 0.359 177.087 176.870 -0.238 0.000 1.123 330 L CA 0.002 54.888 54.840 0.077 0.000 0.890 330 L CB 0.194 42.244 42.059 -0.014 0.000 1.103 330 L HN -0.069 nan 8.230 nan 0.000 0.468 331 V N -2.619 117.211 119.914 -0.141 0.000 3.141 331 V HA 1.046 5.168 4.120 0.004 0.000 0.312 331 V C -0.154 175.900 176.094 -0.065 0.000 1.157 331 V CA 0.037 62.246 62.300 -0.151 0.000 1.041 331 V CB 1.244 33.010 31.823 -0.095 0.000 1.071 331 V HN 0.112 nan 8.190 nan 0.000 0.441 332 G N 0.502 109.299 108.800 -0.003 0.000 2.720 332 G HA2 0.649 4.611 3.960 0.004 0.000 0.295 332 G HA3 0.649 4.611 3.960 0.004 0.000 0.295 332 G C -2.370 172.631 174.900 0.167 0.000 1.437 332 G CA -0.707 44.430 45.100 0.063 0.000 0.886 332 G HN 1.160 nan 8.290 nan 0.000 0.509 333 L N 1.201 122.517 121.223 0.154 0.000 2.385 333 L HA 0.550 4.892 4.340 0.004 0.000 0.273 333 L C -0.385 176.612 176.870 0.211 0.000 0.990 333 L CA -0.870 54.080 54.840 0.183 0.000 0.821 333 L CB 1.852 43.985 42.059 0.123 0.000 1.279 333 L HN 0.719 nan 8.230 nan 0.000 0.412 334 H N 5.054 124.238 119.070 0.190 0.000 2.761 334 H HA 0.286 4.844 4.556 0.003 0.000 0.284 334 H C 0.464 175.837 175.328 0.075 0.000 1.105 334 H CA -0.125 56.001 56.048 0.130 0.000 1.352 334 H CB 0.907 30.797 29.762 0.213 0.000 1.423 334 H HN 0.742 nan 8.280 nan 0.000 0.464 335 R N 3.006 123.383 120.500 -0.205 0.000 2.096 335 R HA -0.105 4.238 4.340 0.004 0.000 0.235 335 R C 2.177 178.374 176.300 -0.171 0.000 1.127 335 R CA 1.300 57.319 56.100 -0.134 0.000 0.968 335 R CB 0.050 30.288 30.300 -0.103 0.000 0.861 335 R HN 0.598 nan 8.270 nan 0.000 0.440 336 A N 0.879 123.479 122.820 -0.367 0.000 1.972 336 A HA -0.155 4.167 4.320 0.004 0.000 0.219 336 A C 2.120 179.690 177.584 -0.024 0.000 1.169 336 A CA 1.920 53.844 52.037 -0.189 0.000 0.635 336 A CB -0.228 18.651 19.000 -0.202 0.000 0.810 336 A HN 0.432 nan 8.150 nan 0.000 0.446 337 S N -3.117 112.642 115.700 0.099 0.000 2.505 337 S HA 0.406 4.878 4.470 0.004 0.000 0.216 337 S C 1.459 176.111 174.600 0.087 0.000 1.018 337 S CA 1.109 59.411 58.200 0.171 0.000 0.911 337 S CB 0.004 63.384 63.200 0.301 0.000 0.818 337 S HN 1.870 nan 8.310 nan 0.000 0.497 338 G N 1.943 110.787 108.800 0.073 0.000 2.155 338 G HA2 -0.293 3.669 3.960 0.004 0.000 0.257 338 G HA3 -0.293 3.669 3.960 0.004 0.000 0.257 338 G C 0.071 174.968 174.900 -0.005 0.000 0.983 338 G CA 0.095 45.211 45.100 0.026 0.000 0.676 338 G HN 0.586 nan 8.290 nan 0.000 0.528 339 R N -0.326 120.197 120.500 0.038 0.000 2.442 339 R HA 0.473 4.815 4.340 0.004 0.000 0.291 339 R C 0.549 176.748 176.300 -0.168 0.000 1.069 339 R CA 0.057 56.084 56.100 -0.121 0.000 1.022 339 R CB 0.641 30.829 30.300 -0.186 0.000 0.976 339 R HN 0.427 nan 8.270 nan 0.000 0.443 340 M N 3.534 122.965 119.600 -0.283 0.000 2.268 340 M HA 0.307 4.789 4.480 0.004 0.000 0.344 340 M C -1.542 174.517 176.300 -0.401 0.000 1.106 340 M CA -0.630 54.544 55.300 -0.211 0.000 1.010 340 M CB 1.013 33.532 32.600 -0.134 0.000 1.649 340 M HN 0.441 nan 8.290 nan 0.000 0.443 341 Y N 3.514 123.759 120.300 -0.092 0.000 2.360 341 Y HA 0.664 5.216 4.550 0.004 0.000 0.337 341 Y C -0.561 175.196 175.900 -0.238 0.000 1.039 341 Y CA -0.664 57.346 58.100 -0.151 0.000 1.109 341 Y CB 1.705 40.051 38.460 -0.191 0.000 1.201 341 Y HN 0.381 nan 8.280 nan 0.000 0.458 342 V N 4.089 123.919 119.914 -0.140 0.000 2.777 342 V HA 0.312 4.434 4.120 0.004 0.000 0.306 342 V C -0.806 175.148 176.094 -0.234 0.000 1.112 342 V CA -1.500 60.653 62.300 -0.245 0.000 0.917 342 V CB 1.596 33.307 31.823 -0.188 0.000 1.018 342 V HN 0.577 nan 8.190 nan 0.000 0.426 343 F N 5.086 124.964 119.950 -0.120 0.000 2.456 343 F HA 0.595 5.124 4.527 0.004 0.000 0.358 343 F C 0.505 176.193 175.800 -0.186 0.000 1.095 343 F CA -0.036 57.902 58.000 -0.104 0.000 1.216 343 F CB 0.975 39.941 39.000 -0.057 0.000 1.125 343 F HN 0.236 nan 8.300 nan 0.000 0.549 344 M N 4.237 123.856 119.600 0.031 0.000 2.550 344 M HA 0.361 4.844 4.480 0.004 0.000 0.292 344 M C -0.647 175.782 176.300 0.215 0.000 1.221 344 M CA -0.642 54.573 55.300 -0.141 0.000 0.873 344 M CB 2.488 34.598 32.600 -0.817 0.000 1.727 344 M HN 0.644 nan 8.290 nan 0.000 0.459 345 H N -0.271 118.854 119.070 0.091 0.000 2.980 345 H HA 0.695 5.253 4.556 0.004 0.000 0.367 345 H C -3.269 171.744 175.328 -0.525 0.000 1.206 345 H CA -1.832 54.155 56.048 -0.102 0.000 1.126 345 H CB 1.790 31.529 29.762 -0.039 0.000 1.838 345 H HN 0.279 nan 8.280 nan 0.000 0.552 346 P HA 0.067 nan 4.420 nan 0.000 0.279 346 P C -0.485 176.591 177.300 -0.373 0.000 1.276 346 P CA -0.090 62.361 63.100 -1.082 0.000 0.801 346 P CB 0.762 31.797 31.700 -1.109 0.000 1.127 347 D N -2.442 117.781 120.400 -0.294 0.000 2.723 347 D HA -0.128 4.514 4.640 0.004 0.000 0.236 347 D C 0.732 176.996 176.300 -0.061 0.000 1.138 347 D CA 1.278 55.211 54.000 -0.113 0.000 0.676 347 D CB -1.971 38.793 40.800 -0.061 0.000 1.069 347 D HN 0.644 nan 8.370 nan 0.000 0.430 348 G N 0.464 109.205 108.800 -0.098 0.000 2.432 348 G HA2 0.367 4.329 3.960 0.004 0.000 0.239 348 G HA3 0.367 4.329 3.960 0.004 0.000 0.239 348 G C 0.469 175.352 174.900 -0.029 0.000 1.291 348 G CA 0.232 45.285 45.100 -0.079 0.000 0.863 348 G HN 0.436 nan 8.290 nan 0.000 0.560 349 K N 0.123 120.499 120.400 -0.039 0.000 2.672 349 K HA 0.439 4.761 4.320 0.004 0.000 0.295 349 K C -1.041 175.562 176.600 0.005 0.000 1.042 349 K CA -1.086 55.208 56.287 0.011 0.000 0.869 349 K CB 0.905 33.405 32.500 0.001 0.000 1.541 349 K HN 0.335 nan 8.250 nan 0.000 0.396 350 E N 0.206 120.442 120.200 0.060 0.000 2.558 350 E HA 0.214 4.566 4.350 0.004 0.000 0.255 350 E C 0.818 177.437 176.600 0.032 0.000 0.968 350 E CA 2.350 58.797 56.400 0.077 0.000 0.939 350 E CB -0.128 29.626 29.700 0.091 0.000 0.921 350 E HN 0.848 nan 8.360 nan 0.000 0.477 351 G N 2.921 111.764 108.800 0.071 0.000 2.179 351 G HA2 -0.279 3.683 3.960 0.004 0.000 0.220 351 G HA3 -0.279 3.683 3.960 0.004 0.000 0.220 351 G C 0.762 175.499 174.900 -0.271 0.000 0.990 351 G CA 0.603 45.698 45.100 -0.008 0.000 0.646 351 G HN 0.899 nan 8.290 nan 0.000 0.517 352 T N -1.580 112.731 114.554 -0.405 0.000 3.092 352 T HA 0.215 4.567 4.350 0.004 0.000 0.258 352 T C 1.832 176.216 174.700 -0.526 0.000 1.031 352 T CA 0.928 62.419 62.100 -1.015 0.000 0.925 352 T CB -0.491 67.696 68.868 -1.134 0.000 1.036 352 T HN 0.727 nan 8.240 nan 0.000 0.544 353 H N 1.462 120.323 119.070 -0.349 0.000 2.545 353 H HA 0.173 4.732 4.556 0.004 0.000 0.282 353 H C 0.920 176.201 175.328 -0.078 0.000 1.020 353 H CA 0.598 56.479 56.048 -0.277 0.000 1.243 353 H CB -0.174 28.986 29.762 -1.003 0.000 1.377 353 H HN 0.425 nan 8.280 nan 0.000 0.581 354 K N 0.161 120.354 120.400 -0.346 0.000 2.414 354 K HA 0.156 4.478 4.320 0.004 0.000 0.204 354 K C -0.591 175.997 176.600 -0.020 0.000 1.026 354 K CA -0.543 55.574 56.287 -0.283 0.000 1.108 354 K CB 0.539 32.767 32.500 -0.454 0.000 0.855 354 K HN -0.068 nan 8.250 nan 0.000 0.517 355 F N 2.560 122.310 119.950 -0.333 0.000 2.506 355 F HA 0.127 4.656 4.527 0.004 0.000 0.351 355 F C -1.753 173.868 175.800 -0.300 0.000 1.136 355 F CA -2.801 54.958 58.000 -0.402 0.000 1.298 355 F CB -0.131 38.384 39.000 -0.808 0.000 1.145 355 F HN -0.084 nan 8.300 nan 0.000 0.593 356 P HA 0.121 nan 4.420 nan 0.000 0.268 356 P C -1.091 176.152 177.300 -0.094 0.000 1.208 356 P CA -0.315 62.697 63.100 -0.148 0.000 0.777 356 P CB 0.407 32.004 31.700 -0.172 0.000 0.875 357 A N 2.284 125.011 122.820 -0.154 0.000 2.491 357 A HA 0.375 4.697 4.320 0.004 0.000 0.261 357 A C 1.505 179.134 177.584 0.076 0.000 1.101 357 A CA 0.411 52.446 52.037 -0.003 0.000 0.772 357 A CB -0.492 18.450 19.000 -0.097 0.000 1.043 357 A HN 0.588 nan 8.150 nan 0.000 0.501 358 A N 2.750 125.684 122.820 0.189 0.000 1.929 358 A HA 0.127 4.449 4.320 0.004 0.000 0.216 358 A C 0.865 178.639 177.584 0.317 0.000 1.176 358 A CA 1.255 53.432 52.037 0.233 0.000 0.628 358 A CB -0.052 19.103 19.000 0.259 0.000 0.816 358 A HN 0.833 nan 8.150 nan 0.000 0.444 359 E N -1.609 118.824 120.200 0.388 0.000 2.416 359 E HA 0.603 4.955 4.350 0.004 0.000 0.273 359 E C -1.547 175.246 176.600 0.321 0.000 0.935 359 E CA -0.713 55.908 56.400 0.367 0.000 0.784 359 E CB 1.994 31.978 29.700 0.473 0.000 1.301 359 E HN 0.260 nan 8.360 nan 0.000 0.454 360 I N 1.575 122.333 120.570 0.313 0.000 2.354 360 I HA 0.309 4.481 4.170 0.004 0.000 0.292 360 I C -0.857 175.474 176.117 0.357 0.000 0.989 360 I CA -0.717 60.741 61.300 0.264 0.000 1.188 360 I CB 0.670 38.760 38.000 0.150 0.000 1.342 360 I HN 0.255 nan 8.210 nan 0.000 0.457 361 W N 5.544 126.814 121.300 -0.049 0.000 2.496 361 W HA 0.495 5.157 4.660 0.004 0.000 0.327 361 W C -0.512 175.902 176.519 -0.175 0.000 1.086 361 W CA -1.010 56.262 57.345 -0.121 0.000 1.222 361 W CB 1.129 30.503 29.460 -0.145 0.000 1.304 361 W HN 0.006 nan 8.180 nan 0.000 0.547 362 V N 5.957 125.857 119.914 -0.024 0.000 2.328 362 V HA 0.364 4.486 4.120 0.004 0.000 0.278 362 V C 0.082 176.053 176.094 -0.205 0.000 1.021 362 V CA -0.843 61.291 62.300 -0.276 0.000 0.838 362 V CB 0.639 32.293 31.823 -0.281 0.000 0.999 362 V HN 0.323 nan 8.190 nan 0.000 0.447 363 M N 3.368 122.846 119.600 -0.204 0.000 2.336 363 M HA 0.443 4.926 4.480 0.004 0.000 0.342 363 M C -0.404 175.831 176.300 -0.108 0.000 1.128 363 M CA -0.713 54.548 55.300 -0.065 0.000 1.016 363 M CB 1.472 34.130 32.600 0.097 0.000 1.665 363 M HN 0.542 nan 8.290 nan 0.000 0.445 364 D N 2.459 122.802 120.400 -0.096 0.000 2.339 364 D HA 0.121 4.763 4.640 0.004 0.000 0.241 364 D C 0.974 177.187 176.300 -0.145 0.000 1.183 364 D CA 0.110 54.038 54.000 -0.120 0.000 0.859 364 D CB 1.120 41.845 40.800 -0.124 0.000 1.067 364 D HN 0.756 nan 8.370 nan 0.000 0.484 365 T N 1.178 115.654 114.554 -0.130 0.000 3.072 365 T HA -0.046 4.307 4.350 0.004 0.000 0.266 365 T C 1.478 176.048 174.700 -0.217 0.000 1.127 365 T CA 0.710 62.713 62.100 -0.160 0.000 1.107 365 T CB 0.181 68.919 68.868 -0.215 0.000 0.910 365 T HN 0.308 nan 8.240 nan 0.000 0.513 366 K N 1.275 121.571 120.400 -0.174 0.000 2.076 366 K HA 0.001 4.324 4.320 0.004 0.000 0.204 366 K C 2.660 179.123 176.600 -0.229 0.000 1.051 366 K CA 1.637 57.828 56.287 -0.160 0.000 0.949 366 K CB -0.198 32.240 32.500 -0.103 0.000 0.726 366 K HN 0.565 nan 8.250 nan 0.000 0.443 367 T N -1.549 112.860 114.554 -0.242 0.000 3.065 367 T HA 0.125 4.477 4.350 0.004 0.000 0.252 367 T C 0.303 174.775 174.700 -0.380 0.000 1.099 367 T CA -0.146 61.805 62.100 -0.249 0.000 1.063 367 T CB -0.106 68.658 68.868 -0.174 0.000 0.948 367 T HN 0.108 nan 8.240 nan 0.000 0.506 368 K N 1.167 121.209 120.400 -0.596 0.000 3.117 368 K HA -0.137 4.186 4.320 0.004 0.000 0.269 368 K C -0.583 175.749 176.600 -0.446 0.000 1.098 368 K CA 0.462 56.080 56.287 -1.114 0.000 0.785 368 K CB -1.318 30.334 32.500 -1.413 0.000 1.242 368 K HN 0.557 nan 8.250 nan 0.000 0.491 369 Q N 0.235 119.909 119.800 -0.210 0.000 2.389 369 Q HA 0.319 4.661 4.340 0.004 0.000 0.277 369 Q C -0.559 175.412 176.000 -0.049 0.000 1.082 369 Q CA -0.944 54.816 55.803 -0.072 0.000 0.810 369 Q CB 2.419 31.092 28.738 -0.107 0.000 1.374 369 Q HN 0.235 nan 8.270 nan 0.000 0.422 370 R N 0.723 121.186 120.500 -0.062 0.000 2.543 370 R HA 0.168 4.510 4.340 0.004 0.000 0.277 370 R C 0.863 177.063 176.300 -0.167 0.000 1.074 370 R CA 0.220 56.239 56.100 -0.135 0.000 1.076 370 R CB 0.536 30.660 30.300 -0.294 0.000 0.993 370 R HN 0.566 nan 8.270 nan 0.000 0.459 371 V N 0.358 120.172 119.914 -0.165 0.000 3.455 371 V HA 0.524 4.646 4.120 0.004 0.000 0.250 371 V C 0.266 176.265 176.094 -0.157 0.000 1.230 371 V CA 0.676 62.886 62.300 -0.149 0.000 1.105 371 V CB 0.183 31.932 31.823 -0.124 0.000 0.850 371 V HN 0.720 nan 8.190 nan 0.000 0.461 372 A N 1.154 123.867 122.820 -0.179 0.000 2.610 372 A HA 0.914 5.236 4.320 0.004 0.000 0.291 372 A C -0.823 176.643 177.584 -0.195 0.000 1.086 372 A CA -0.781 51.159 52.037 -0.162 0.000 0.677 372 A CB 1.559 20.505 19.000 -0.090 0.000 1.278 372 A HN 0.692 nan 8.150 nan 0.000 0.414 373 R N 0.333 120.734 120.500 -0.164 0.000 2.584 373 R HA 0.787 5.129 4.340 0.004 0.000 0.276 373 R C -1.307 174.994 176.300 0.001 0.000 1.046 373 R CA -0.514 55.517 56.100 -0.115 0.000 0.906 373 R CB 1.162 31.248 30.300 -0.357 0.000 1.215 373 R HN 1.242 nan 8.270 nan 0.000 0.449 374 I N -1.994 118.633 120.570 0.095 0.000 3.074 374 I HA 0.642 4.814 4.170 0.004 0.000 0.310 374 I C -2.793 173.426 176.117 0.170 0.000 1.153 374 I CA -3.356 58.012 61.300 0.113 0.000 0.993 374 I CB 2.612 40.674 38.000 0.105 0.000 1.237 374 I HN 0.347 nan 8.210 nan 0.000 0.443 375 P HA 0.118 nan 4.420 nan 0.000 0.265 375 P C 0.596 178.018 177.300 0.203 0.000 1.193 375 P CA 0.159 63.370 63.100 0.186 0.000 0.765 375 P CB 0.777 32.571 31.700 0.157 0.000 0.823 376 G N 2.934 111.853 108.800 0.198 0.000 2.683 376 G HA2 -0.113 3.850 3.960 0.004 0.000 0.213 376 G HA3 -0.113 3.850 3.960 0.004 0.000 0.213 376 G C 0.467 175.434 174.900 0.112 0.000 1.142 376 G CA -0.240 44.968 45.100 0.179 0.000 0.793 376 G HN 0.525 nan 8.290 nan 0.000 0.534 377 R N -0.046 120.516 120.500 0.102 0.000 3.641 377 R HA -0.162 4.180 4.340 0.004 0.000 0.286 377 R C -0.058 176.235 176.300 -0.012 0.000 1.153 377 R CA 0.567 56.704 56.100 0.061 0.000 0.775 377 R CB -1.840 28.522 30.300 0.104 0.000 1.215 377 R HN 0.345 nan 8.270 nan 0.000 0.474 378 D N -2.854 117.520 120.400 -0.043 0.000 2.911 378 D HA -0.200 4.442 4.640 0.004 0.000 0.227 378 D C 0.309 176.494 176.300 -0.192 0.000 1.164 378 D CA 1.696 55.632 54.000 -0.107 0.000 0.782 378 D CB -1.039 39.707 40.800 -0.090 0.000 1.094 378 D HN 0.678 nan 8.370 nan 0.000 0.425 379 A N -0.370 122.276 122.820 -0.290 0.000 2.386 379 A HA 0.527 4.849 4.320 0.004 0.000 0.248 379 A C 1.371 178.499 177.584 -0.760 0.000 1.082 379 A CA -0.031 51.721 52.037 -0.475 0.000 0.789 379 A CB 0.531 19.227 19.000 -0.505 0.000 1.025 379 A HN 0.250 nan 8.150 nan 0.000 0.490 380 L N 0.272 121.192 121.223 -0.504 0.000 2.766 380 L HA 0.205 4.547 4.340 0.004 0.000 0.241 380 L C 0.445 177.357 176.870 0.069 0.000 1.080 380 L CA 0.418 55.120 54.840 -0.231 0.000 0.909 380 L CB 0.507 42.568 42.059 0.002 0.000 1.277 380 L HN 0.617 nan 8.230 nan 0.000 0.510 381 S N 0.332 116.122 115.700 0.150 0.000 2.569 381 S HA 0.790 5.262 4.470 0.004 0.000 0.280 381 S C -0.690 174.161 174.600 0.418 0.000 1.111 381 S CA -0.626 57.780 58.200 0.344 0.000 0.887 381 S CB 2.484 65.764 63.200 0.132 0.000 1.095 381 S HN 0.168 nan 8.310 nan 0.000 0.476 382 M N 0.127 119.914 119.600 0.311 0.000 2.716 382 M HA 0.863 5.345 4.480 0.004 0.000 0.278 382 M C -0.989 175.368 176.300 0.096 0.000 1.281 382 M CA -0.537 54.869 55.300 0.176 0.000 0.814 382 M CB 2.087 34.705 32.600 0.030 0.000 1.719 382 M HN 0.514 nan 8.290 nan 0.000 0.457 383 T N 0.567 115.171 114.554 0.084 0.000 2.840 383 T HA 0.682 5.034 4.350 0.004 0.000 0.317 383 T C -1.966 172.848 174.700 0.190 0.000 1.401 383 T CA -0.643 61.531 62.100 0.123 0.000 1.028 383 T CB 1.690 70.640 68.868 0.137 0.000 1.317 383 T HN 0.615 nan 8.240 nan 0.000 0.495 384 I N 2.971 123.647 120.570 0.176 0.000 2.474 384 I HA 0.435 4.607 4.170 0.004 0.000 0.294 384 I C -0.342 175.765 176.117 -0.017 0.000 1.005 384 I CA -0.724 60.628 61.300 0.086 0.000 1.113 384 I CB 1.672 39.678 38.000 0.010 0.000 1.289 384 I HN 0.768 nan 8.210 nan 0.000 0.436 385 D N 4.388 124.576 120.400 -0.355 0.000 2.349 385 D HA 0.253 4.895 4.640 0.004 0.000 0.232 385 D C 0.844 176.970 176.300 -0.289 0.000 1.071 385 D CA -0.314 53.306 54.000 -0.634 0.000 0.832 385 D CB 1.433 41.373 40.800 -1.433 0.000 1.086 385 D HN 0.287 nan 8.370 nan 0.000 0.504 386 Q N 2.220 121.915 119.800 -0.176 0.000 2.020 386 Q HA -0.135 4.207 4.340 0.004 0.000 0.198 386 Q C 1.459 177.406 176.000 -0.089 0.000 0.974 386 Q CA 1.346 57.083 55.803 -0.110 0.000 0.829 386 Q CB -0.123 28.548 28.738 -0.111 0.000 0.894 386 Q HN 0.708 nan 8.270 nan 0.000 0.433 387 Q N 0.182 119.922 119.800 -0.099 0.000 2.297 387 Q HA -0.055 4.287 4.340 0.004 0.000 0.204 387 Q C 1.349 177.325 176.000 -0.039 0.000 0.962 387 Q CA 0.756 56.525 55.803 -0.057 0.000 0.879 387 Q CB 0.154 28.865 28.738 -0.044 0.000 0.947 387 Q HN 0.083 nan 8.270 nan 0.000 0.462 388 R N 0.221 120.672 120.500 -0.081 0.000 2.397 388 R HA 0.113 4.455 4.340 0.004 0.000 0.241 388 R C -0.508 175.768 176.300 -0.039 0.000 0.914 388 R CA -0.055 56.016 56.100 -0.050 0.000 1.071 388 R CB 0.412 30.679 30.300 -0.055 0.000 1.116 388 R HN 0.130 nan 8.270 nan 0.000 0.524 389 N N 0.789 119.476 118.700 -0.021 0.000 2.708 389 N HA -0.190 4.552 4.740 0.004 0.000 0.255 389 N C -1.233 174.247 175.510 -0.050 0.000 1.046 389 N CA 0.871 53.942 53.050 0.034 0.000 0.715 389 N CB -1.195 37.326 38.487 0.057 0.000 0.895 389 N HN 0.226 nan 8.380 nan 0.000 0.545 390 L N -0.086 121.066 121.223 -0.118 0.000 2.370 390 L HA 0.655 4.997 4.340 0.004 0.000 0.266 390 L C 0.237 177.085 176.870 -0.038 0.000 1.002 390 L CA -0.596 54.189 54.840 -0.091 0.000 0.818 390 L CB 2.290 44.233 42.059 -0.193 0.000 1.325 390 L HN 0.174 nan 8.230 nan 0.000 0.418 391 M N 3.570 123.196 119.600 0.044 0.000 2.326 391 M HA 0.562 5.044 4.480 0.004 0.000 0.306 391 M C -1.940 174.480 176.300 0.200 0.000 1.054 391 M CA -0.470 54.857 55.300 0.045 0.000 0.922 391 M CB 1.901 34.369 32.600 -0.220 0.000 1.632 391 M HN 0.471 nan 8.290 nan 0.000 0.436 392 L N 3.797 125.123 121.223 0.172 0.000 2.325 392 L HA 0.715 5.057 4.340 0.004 0.000 0.278 392 L C 0.104 177.070 176.870 0.160 0.000 1.023 392 L CA -0.653 54.250 54.840 0.106 0.000 0.811 392 L CB 1.996 43.990 42.059 -0.110 0.000 1.249 392 L HN 0.804 nan 8.230 nan 0.000 0.431 393 T N 0.606 115.295 114.554 0.224 0.000 2.916 393 T HA 0.789 5.141 4.350 0.004 0.000 0.292 393 T C -1.010 173.766 174.700 0.126 0.000 1.055 393 T CA -0.796 61.465 62.100 0.268 0.000 1.009 393 T CB 2.220 71.336 68.868 0.414 0.000 1.118 393 T HN 0.383 nan 8.240 nan 0.000 0.497 394 L N 1.781 123.049 121.223 0.075 0.000 2.493 394 L HA 0.615 4.958 4.340 0.004 0.000 0.265 394 L C -0.720 176.110 176.870 -0.067 0.000 0.954 394 L CA -0.343 54.490 54.840 -0.011 0.000 0.844 394 L CB 2.160 44.208 42.059 -0.017 0.000 1.302 394 L HN 0.874 nan 8.230 nan 0.000 0.405 395 D N 1.867 122.218 120.400 -0.082 0.000 2.395 395 D HA 0.425 5.067 4.640 0.004 0.000 0.213 395 D C 1.071 177.306 176.300 -0.108 0.000 1.110 395 D CA 0.531 54.466 54.000 -0.109 0.000 0.835 395 D CB 0.839 41.582 40.800 -0.094 0.000 0.965 395 D HN 0.983 nan 8.370 nan 0.000 0.505 396 G N -0.768 107.969 108.800 -0.104 0.000 2.391 396 G HA2 -0.166 3.796 3.960 0.004 0.000 0.204 396 G HA3 -0.166 3.796 3.960 0.004 0.000 0.204 396 G C 1.085 175.937 174.900 -0.080 0.000 1.012 396 G CA 0.058 45.090 45.100 -0.113 0.000 0.651 396 G HN 0.750 nan 8.290 nan 0.000 0.494 397 G N -0.263 108.498 108.800 -0.066 0.000 2.599 397 G HA2 0.346 4.308 3.960 0.004 0.000 0.196 397 G HA3 0.346 4.308 3.960 0.004 0.000 0.196 397 G C 0.148 175.016 174.900 -0.054 0.000 1.148 397 G CA 0.581 45.654 45.100 -0.044 0.000 0.809 397 G HN 0.456 nan 8.290 nan 0.000 0.764 398 N N 0.451 119.110 118.700 -0.068 0.000 2.314 398 N HA 0.551 5.293 4.740 0.004 0.000 0.304 398 N C -1.317 174.141 175.510 -0.086 0.000 1.073 398 N CA -0.246 52.754 53.050 -0.083 0.000 0.822 398 N CB 3.010 41.458 38.487 -0.065 0.000 1.280 398 N HN -0.137 nan 8.380 nan 0.000 0.489 399 V N 2.188 122.032 119.914 -0.118 0.000 2.417 399 V HA 0.332 4.454 4.120 0.004 0.000 0.291 399 V C -0.196 175.848 176.094 -0.084 0.000 1.024 399 V CA -0.885 61.354 62.300 -0.102 0.000 0.861 399 V CB 1.290 33.014 31.823 -0.165 0.000 0.985 399 V HN 0.539 nan 8.190 nan 0.000 0.436 400 N N 3.327 122.007 118.700 -0.034 0.000 2.421 400 N HA 0.501 5.243 4.740 0.004 0.000 0.285 400 N C -0.848 174.615 175.510 -0.078 0.000 1.027 400 N CA -0.327 52.671 53.050 -0.087 0.000 0.918 400 N CB 2.480 40.948 38.487 -0.031 0.000 1.152 400 N HN 0.374 nan 8.380 nan 0.000 0.485 401 V N 3.241 123.052 119.914 -0.172 0.000 2.370 401 V HA 0.363 4.485 4.120 0.004 0.000 0.283 401 V C -0.885 175.100 176.094 -0.182 0.000 1.023 401 V CA -0.603 61.658 62.300 -0.066 0.000 0.857 401 V CB 0.001 31.840 31.823 0.026 0.000 0.985 401 V HN 0.494 nan 8.190 nan 0.000 0.443 402 Y N 1.749 122.061 120.300 0.020 0.000 2.429 402 Y HA 0.477 5.029 4.550 0.004 0.000 0.342 402 Y C 0.177 176.070 175.900 -0.013 0.000 1.004 402 Y CA -1.016 57.087 58.100 0.007 0.000 1.075 402 Y CB 1.571 40.024 38.460 -0.012 0.000 1.214 402 Y HN 0.595 nan 8.280 nan 0.000 0.455 403 D N 3.818 124.309 120.400 0.152 0.000 2.316 403 D HA 0.163 4.805 4.640 0.004 0.000 0.245 403 D C 0.148 176.479 176.300 0.051 0.000 1.171 403 D CA -0.189 53.857 54.000 0.077 0.000 0.856 403 D CB 0.715 41.554 40.800 0.065 0.000 1.090 403 D HN 0.633 nan 8.370 nan 0.000 0.476 404 I N 1.053 121.606 120.570 -0.030 0.000 3.816 404 I HA 0.166 4.338 4.170 0.004 0.000 0.334 404 I C 1.116 177.127 176.117 -0.176 0.000 1.551 404 I CA -0.496 60.743 61.300 -0.101 0.000 1.153 404 I CB 0.149 38.010 38.000 -0.231 0.000 1.197 404 I HN 0.150 nan 8.210 nan 0.000 0.439 405 S N 0.138 115.787 115.700 -0.086 0.000 2.447 405 S HA -0.080 4.392 4.470 0.004 0.000 0.233 405 S C 0.986 175.546 174.600 -0.066 0.000 1.006 405 S CA 0.436 58.595 58.200 -0.068 0.000 0.957 405 S CB -0.412 62.786 63.200 -0.004 0.000 0.773 405 S HN 0.762 nan 8.310 nan 0.000 0.507 406 Q N 0.143 119.914 119.800 -0.050 0.000 2.458 406 Q HA 0.521 4.863 4.340 0.004 0.000 0.282 406 Q C -2.894 173.089 176.000 -0.028 0.000 1.106 406 Q CA -2.281 53.503 55.803 -0.031 0.000 0.814 406 Q CB 0.575 29.309 28.738 -0.008 0.000 1.425 406 Q HN -0.033 nan 8.270 nan 0.000 0.437 407 P HA -0.173 nan 4.420 nan 0.000 0.217 407 P C -0.165 177.134 177.300 -0.001 0.000 1.151 407 P CA 1.577 64.660 63.100 -0.028 0.000 0.849 407 P CB 0.282 31.955 31.700 -0.046 0.000 0.787 408 E N 0.286 120.490 120.200 0.007 0.000 2.152 408 E HA 0.178 4.530 4.350 0.004 0.000 0.285 408 E C -2.317 174.320 176.600 0.061 0.000 1.043 408 E CA -2.803 53.614 56.400 0.028 0.000 0.839 408 E CB 0.448 30.159 29.700 0.019 0.000 1.069 408 E HN 0.031 nan 8.360 nan 0.000 0.399 409 P HA 0.010 nan 4.420 nan 0.000 0.268 409 P C -1.215 176.208 177.300 0.204 0.000 1.205 409 P CA 0.018 63.191 63.100 0.122 0.000 0.771 409 P CB 0.488 32.194 31.700 0.011 0.000 0.858 410 K N 3.286 123.817 120.400 0.217 0.000 2.265 410 K HA 0.381 4.703 4.320 0.004 0.000 0.267 410 K C -1.100 175.595 176.600 0.157 0.000 0.994 410 K CA -0.829 55.563 56.287 0.175 0.000 0.860 410 K CB 0.219 32.773 32.500 0.090 0.000 1.099 410 K HN 0.219 nan 8.250 nan 0.000 0.448 411 L N 6.429 127.686 121.223 0.056 0.000 2.433 411 L HA 0.184 4.526 4.340 0.004 0.000 0.275 411 L C -0.042 176.735 176.870 -0.156 0.000 1.128 411 L CA 0.603 55.274 54.840 -0.282 0.000 0.875 411 L CB 0.128 42.026 42.059 -0.268 0.000 1.171 411 L HN 0.893 nan 8.230 nan 0.000 0.463 412 L N 4.965 126.088 121.223 -0.167 0.000 2.221 412 L HA 0.263 4.605 4.340 0.004 0.000 0.202 412 L C 0.832 177.662 176.870 -0.067 0.000 1.074 412 L CA 0.230 55.031 54.840 -0.064 0.000 0.795 412 L CB -0.269 41.788 42.059 -0.003 0.000 0.960 412 L HN 0.778 nan 8.230 nan 0.000 0.458 413 R N -1.618 118.818 120.500 -0.107 0.000 2.741 413 R HA 0.446 4.788 4.340 0.004 0.000 0.276 413 R C -1.524 174.709 176.300 -0.112 0.000 1.028 413 R CA -0.715 55.337 56.100 -0.081 0.000 0.865 413 R CB 1.256 31.537 30.300 -0.032 0.000 1.268 413 R HN -0.324 nan 8.270 nan 0.000 0.475 414 T N 1.767 116.269 114.554 -0.086 0.000 2.848 414 T HA 0.497 4.850 4.350 0.004 0.000 0.285 414 T C -0.285 174.367 174.700 -0.079 0.000 0.995 414 T CA -0.641 61.405 62.100 -0.090 0.000 0.970 414 T CB 1.027 69.849 68.868 -0.078 0.000 0.976 414 T HN 0.374 nan 8.240 nan 0.000 0.441 415 I N 3.564 124.069 120.570 -0.109 0.000 2.307 415 I HA 0.260 4.432 4.170 0.004 0.000 0.289 415 I C 0.371 176.402 176.117 -0.143 0.000 1.021 415 I CA -0.743 60.470 61.300 -0.144 0.000 1.224 415 I CB 0.805 38.638 38.000 -0.277 0.000 1.376 415 I HN 0.431 nan 8.210 nan 0.000 0.470 416 E N 4.771 124.919 120.200 -0.086 0.000 2.301 416 E HA 0.278 4.630 4.350 0.004 0.000 0.275 416 E C 0.848 177.417 176.600 -0.053 0.000 1.030 416 E CA -0.190 56.171 56.400 -0.064 0.000 0.852 416 E CB 1.522 31.198 29.700 -0.039 0.000 1.060 416 E HN 0.868 nan 8.360 nan 0.000 0.401 417 G N 2.174 110.949 108.800 -0.041 0.000 2.246 417 G HA2 -0.319 3.644 3.960 0.004 0.000 0.273 417 G HA3 -0.319 3.644 3.960 0.004 0.000 0.273 417 G C 0.879 175.797 174.900 0.030 0.000 1.055 417 G CA 0.428 45.524 45.100 -0.006 0.000 0.851 417 G HN 0.607 nan 8.290 nan 0.000 0.500 418 A N -1.381 121.413 122.820 -0.043 0.000 2.066 418 A HA 0.683 5.005 4.320 0.004 0.000 0.218 418 A C 1.507 179.251 177.584 0.267 0.000 1.157 418 A CA 2.052 54.061 52.037 -0.047 0.000 0.670 418 A CB 0.060 18.831 19.000 -0.381 0.000 0.804 418 A HN 2.394 nan 8.150 nan 0.000 0.453 419 A N -1.744 121.174 122.820 0.163 0.000 2.601 419 A HA 0.597 4.919 4.320 0.004 0.000 0.291 419 A C 0.080 177.717 177.584 0.090 0.000 1.075 419 A CA -0.122 52.027 52.037 0.188 0.000 0.671 419 A CB 0.238 19.287 19.000 0.082 0.000 1.277 419 A HN 0.091 nan 8.150 nan 0.000 0.417 420 E N -0.079 120.171 120.200 0.082 0.000 2.140 420 E HA 0.311 4.663 4.350 0.004 0.000 0.191 420 E C 0.544 177.145 176.600 0.001 0.000 0.973 420 E CA 1.049 57.475 56.400 0.042 0.000 0.829 420 E CB 0.324 30.062 29.700 0.063 0.000 0.781 420 E HN 0.884 nan 8.360 nan 0.000 0.466 421 A N 1.260 124.069 122.820 -0.019 0.000 3.005 421 A HA 0.318 4.640 4.320 0.004 0.000 0.308 421 A C -0.833 176.689 177.584 -0.104 0.000 1.173 421 A CA -0.450 51.550 52.037 -0.062 0.000 0.796 421 A CB 1.076 20.058 19.000 -0.030 0.000 1.325 421 A HN -0.003 nan 8.150 nan 0.000 0.467 422 S N 1.310 116.940 115.700 -0.117 0.000 2.500 422 S HA 0.709 5.181 4.470 0.004 0.000 0.301 422 S C 0.090 174.582 174.600 -0.180 0.000 1.092 422 S CA -0.506 57.610 58.200 -0.139 0.000 1.030 422 S CB 0.815 63.959 63.200 -0.094 0.000 1.031 422 S HN 0.587 nan 8.310 nan 0.000 0.483 423 L N 3.622 124.708 121.223 -0.230 0.000 3.014 423 L HA 0.473 4.815 4.340 0.004 0.000 0.263 423 L C 0.354 177.128 176.870 -0.161 0.000 1.207 423 L CA 0.004 54.684 54.840 -0.266 0.000 1.017 423 L CB 0.322 42.079 42.059 -0.503 0.000 1.360 423 L HN 0.624 nan 8.230 nan 0.000 0.560 424 Q N 0.963 120.694 119.800 -0.115 0.000 2.280 424 Q HA 0.451 4.794 4.340 0.004 0.000 0.259 424 Q C -2.006 173.975 176.000 -0.031 0.000 0.964 424 Q CA -0.145 55.625 55.803 -0.055 0.000 0.844 424 Q CB 3.587 32.288 28.738 -0.062 0.000 1.334 424 Q HN -0.062 nan 8.270 nan 0.000 0.423 425 V N 3.683 123.590 119.914 -0.011 0.000 2.823 425 V HA 0.637 4.759 4.120 0.004 0.000 0.312 425 V C -1.622 174.465 176.094 -0.011 0.000 1.072 425 V CA -0.128 62.158 62.300 -0.024 0.000 0.937 425 V CB 2.357 34.136 31.823 -0.075 0.000 1.013 425 V HN 0.905 nan 8.190 nan 0.000 0.430 426 Q N 4.103 123.909 119.800 0.010 0.000 2.379 426 Q HA 0.503 4.845 4.340 0.004 0.000 0.278 426 Q C -1.739 174.319 176.000 0.096 0.000 1.068 426 Q CA -0.472 55.372 55.803 0.069 0.000 0.816 426 Q CB 3.040 31.840 28.738 0.104 0.000 1.387 426 Q HN 0.696 nan 8.270 nan 0.000 0.413 427 F N 0.472 120.509 119.950 0.144 0.000 2.389 427 F HA 0.174 4.704 4.527 0.004 0.000 0.337 427 F C 0.720 176.679 175.800 0.264 0.000 1.112 427 F CA -0.217 57.897 58.000 0.190 0.000 1.192 427 F CB 0.632 39.689 39.000 0.095 0.000 1.185 427 F HN 0.555 nan 8.300 nan 0.000 0.552 428 H N 3.289 122.675 119.070 0.527 0.000 3.070 428 H HA 0.083 4.641 4.556 0.003 0.000 0.313 428 H C -2.197 173.269 175.328 0.231 0.000 0.997 428 H CA -0.966 55.316 56.048 0.389 0.000 1.438 428 H CB 0.399 30.387 29.762 0.378 0.000 1.455 428 H HN 0.187 nan 8.280 nan 0.000 0.575 429 P HA -0.076 nan 4.420 nan 0.000 0.268 429 P C 0.092 177.522 177.300 0.218 0.000 1.204 429 P CA 0.220 63.405 63.100 0.141 0.000 0.768 429 P CB 0.840 32.556 31.700 0.026 0.000 0.842 430 V N -0.040 119.951 119.914 0.127 0.000 3.502 430 V HA 0.341 4.463 4.120 0.004 0.000 0.288 430 V C 1.521 177.647 176.094 0.054 0.000 1.461 430 V CA 1.129 63.487 62.300 0.097 0.000 1.029 430 V CB -0.173 31.696 31.823 0.077 0.000 0.843 430 V HN 0.512 nan 8.190 nan 0.000 0.438 431 G N 0.558 109.382 108.800 0.040 0.000 2.813 431 G HA2 0.439 4.401 3.960 0.004 0.000 0.209 431 G HA3 0.439 4.401 3.960 0.004 0.000 0.209 431 G C 1.024 175.939 174.900 0.025 0.000 1.150 431 G CA 0.673 45.786 45.100 0.023 0.000 0.785 431 G HN 1.514 nan 8.290 nan 0.000 0.535 432 G N 0.000 108.819 108.800 0.032 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 432 G CA 0.000 45.117 45.100 0.028 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925