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 2iuq_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.104 56.100 0.006 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 1.936 122.141 120.200 0.008 0.000 2.398 74 E HA 0.263 4.614 4.350 0.003 0.000 0.263 74 E C -0.473 176.136 176.600 0.015 0.000 1.046 74 E CA -0.239 56.168 56.400 0.011 0.000 0.908 74 E CB 1.455 31.160 29.700 0.008 0.000 0.963 74 E HN 0.169 nan 8.360 nan 0.000 0.431 75 V N 3.569 123.496 119.914 0.021 0.000 2.483 75 V HA 0.121 4.243 4.120 0.003 0.000 0.297 75 V C -0.612 175.506 176.094 0.039 0.000 1.027 75 V CA -0.859 61.458 62.300 0.027 0.000 0.855 75 V CB 1.558 33.397 31.823 0.027 0.000 0.995 75 V HN 0.477 nan 8.190 nan 0.000 0.424 76 L N 6.092 127.339 121.223 0.039 0.000 2.410 76 L HA 0.608 4.950 4.340 0.003 0.000 0.273 76 L C 0.487 177.401 176.870 0.073 0.000 1.152 76 L CA 1.005 55.878 54.840 0.055 0.000 0.855 76 L CB 1.013 43.098 42.059 0.042 0.000 1.129 76 L HN 0.938 nan 8.230 nan 0.000 0.463 77 T N 1.843 116.474 114.554 0.129 0.000 2.906 77 T HA 0.885 5.237 4.350 0.003 0.000 0.295 77 T C 0.008 174.800 174.700 0.153 0.000 1.061 77 T CA -0.273 61.905 62.100 0.129 0.000 1.000 77 T CB 1.536 70.501 68.868 0.161 0.000 1.103 77 T HN 0.798 nan 8.240 nan 0.000 0.486 78 G N -1.018 107.781 108.800 -0.003 0.000 2.795 78 G HA2 0.605 4.567 3.960 0.003 0.000 0.267 78 G HA3 0.605 4.567 3.960 0.003 0.000 0.267 78 G C 0.853 175.565 174.900 -0.314 0.000 1.362 78 G CA -0.548 44.526 45.100 -0.042 0.000 1.048 78 G HN 1.989 nan 8.290 nan 0.000 0.547 79 G N -1.693 107.000 108.800 -0.180 0.000 2.143 79 G HA2 -0.222 3.740 3.960 0.003 0.000 0.249 79 G HA3 -0.222 3.740 3.960 0.003 0.000 0.249 79 G C 0.361 175.137 174.900 -0.207 0.000 0.981 79 G CA 0.481 45.470 45.100 -0.186 0.000 0.665 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.518 119.610 119.070 0.037 0.000 2.551 80 H HA 0.568 5.124 4.556 0.001 0.000 0.358 80 H C 0.467 175.818 175.328 0.037 0.000 1.151 80 H CA 0.554 56.621 56.048 0.031 0.000 1.374 80 H CB 1.388 31.166 29.762 0.027 0.000 1.473 80 H HN 0.215 nan 8.280 nan 0.000 0.574 81 S N 0.565 116.364 115.700 0.164 0.000 2.687 81 S HA 0.198 4.670 4.470 0.003 0.000 0.283 81 S C 0.239 174.887 174.600 0.080 0.000 1.170 81 S CA -0.895 57.366 58.200 0.103 0.000 1.008 81 S CB 1.557 64.801 63.200 0.073 0.000 1.026 81 S HN 0.295 nan 8.310 nan 0.000 0.541 82 V N 2.925 122.872 119.914 0.056 0.000 2.694 82 V HA -0.014 4.108 4.120 0.003 0.000 0.306 82 V C 1.544 177.638 176.094 -0.000 0.000 1.054 82 V CA 0.701 63.012 62.300 0.018 0.000 1.161 82 V CB 0.963 32.792 31.823 0.010 0.000 0.916 82 V HN 1.123 nan 8.190 nan 0.000 0.490 83 S N 2.697 118.384 115.700 -0.022 0.000 2.527 83 S HA 0.286 4.757 4.470 0.003 0.000 0.222 83 S C 0.646 175.225 174.600 -0.035 0.000 0.985 83 S CA 0.317 58.501 58.200 -0.026 0.000 0.921 83 S CB 0.122 63.301 63.200 -0.035 0.000 0.772 83 S HN 1.061 nan 8.310 nan 0.000 0.529 84 A N 2.517 125.309 122.820 -0.047 0.000 2.337 84 A HA 0.792 5.113 4.320 0.003 0.000 0.331 84 A C -2.731 174.818 177.584 -0.058 0.000 1.137 84 A CA -2.289 49.714 52.037 -0.057 0.000 0.807 84 A CB 0.680 19.635 19.000 -0.075 0.000 1.250 84 A HN 0.264 nan 8.150 nan 0.000 0.468 85 P HA 0.079 nan 4.420 nan 0.000 0.270 85 P C 0.211 177.453 177.300 -0.096 0.000 1.223 85 P CA 0.051 63.112 63.100 -0.064 0.000 0.785 85 P CB 0.609 32.281 31.700 -0.048 0.000 0.923 86 Q N 0.800 120.502 119.800 -0.162 0.000 2.152 86 Q HA -0.223 4.119 4.340 0.003 0.000 0.206 86 Q C 1.896 177.789 176.000 -0.177 0.000 0.985 86 Q CA 1.924 57.501 55.803 -0.377 0.000 0.863 86 Q CB -0.147 28.229 28.738 -0.604 0.000 0.904 86 Q HN 0.652 nan 8.270 nan 0.000 0.422 87 E N 0.011 120.187 120.200 -0.040 0.000 2.409 87 E HA -0.159 4.192 4.350 0.003 0.000 0.198 87 E C 0.837 177.556 176.600 0.198 0.000 1.024 87 E CA 0.871 57.329 56.400 0.097 0.000 0.861 87 E CB -0.058 29.685 29.700 0.071 0.000 0.788 87 E HN 0.275 nan 8.360 nan 0.000 0.521 88 N N 0.594 119.335 118.700 0.069 0.000 2.353 88 N HA 0.061 4.803 4.740 0.003 0.000 0.185 88 N C -0.160 175.420 175.510 0.116 0.000 1.098 88 N CA 0.195 53.219 53.050 -0.043 0.000 0.872 88 N CB 0.282 38.666 38.487 -0.172 0.000 0.970 88 N HN 0.131 nan 8.380 nan 0.000 0.467 89 R N 0.755 121.362 120.500 0.179 0.000 2.404 89 R HA 0.492 4.833 4.340 0.003 0.000 0.291 89 R C 0.160 176.533 176.300 0.121 0.000 1.025 89 R CA -0.414 55.730 56.100 0.073 0.000 0.991 89 R CB 1.372 31.689 30.300 0.030 0.000 1.053 89 R HN 0.132 nan 8.270 nan 0.000 0.479 90 I N -1.573 118.910 120.570 -0.145 0.000 3.002 90 I HA 0.523 4.695 4.170 0.003 0.000 0.310 90 I C -1.342 174.445 176.117 -0.548 0.000 1.087 90 I CA -1.307 59.861 61.300 -0.220 0.000 1.017 90 I CB 1.980 39.849 38.000 -0.219 0.000 1.226 90 I HN 0.417 nan 8.210 nan 0.000 0.443 91 Y N 2.880 123.176 120.300 -0.007 0.000 2.332 91 Y HA 0.573 5.125 4.550 0.002 0.000 0.326 91 Y C -0.563 175.332 175.900 -0.008 0.000 0.978 91 Y CA -0.900 57.200 58.100 0.000 0.000 1.205 91 Y CB 2.123 40.569 38.460 -0.024 0.000 1.131 91 Y HN 0.275 nan 8.280 nan 0.000 0.462 92 V N 5.252 125.229 119.914 0.105 0.000 2.328 92 V HA 0.235 4.357 4.120 0.003 0.000 0.278 92 V C -0.046 176.051 176.094 0.005 0.000 1.021 92 V CA -0.706 61.633 62.300 0.065 0.000 0.838 92 V CB 1.076 32.971 31.823 0.121 0.000 0.999 92 V HN 0.703 nan 8.190 nan 0.000 0.447 93 M N 4.890 124.469 119.600 -0.034 0.000 2.264 93 M HA 0.326 4.808 4.480 0.003 0.000 0.340 93 M C -0.356 175.856 176.300 -0.147 0.000 1.420 93 M CA -0.120 55.122 55.300 -0.097 0.000 1.254 93 M CB 0.067 32.608 32.600 -0.098 0.000 1.575 93 M HN 0.557 nan 8.290 nan 0.000 0.452 94 D N 2.297 122.572 120.400 -0.208 0.000 2.380 94 D HA 0.170 4.812 4.640 0.003 0.000 0.230 94 D C 0.831 177.035 176.300 -0.161 0.000 1.154 94 D CA 0.154 54.038 54.000 -0.194 0.000 0.859 94 D CB 1.057 41.680 40.800 -0.296 0.000 1.045 94 D HN 0.749 nan 8.370 nan 0.000 0.495 95 S N 2.160 117.780 115.700 -0.132 0.000 2.423 95 S HA -0.119 4.353 4.470 0.003 0.000 0.231 95 S C 1.093 175.659 174.600 -0.056 0.000 1.014 95 S CA 0.407 58.538 58.200 -0.115 0.000 0.965 95 S CB -0.409 62.735 63.200 -0.093 0.000 0.785 95 S HN 0.499 nan 8.310 nan 0.000 0.495 96 V N 1.704 121.608 119.914 -0.016 0.000 5.830 96 V HA -0.241 3.881 4.120 0.003 0.000 0.274 96 V C 0.808 176.926 176.094 0.040 0.000 0.632 96 V CA 0.974 63.294 62.300 0.033 0.000 0.594 96 V CB -3.041 28.808 31.823 0.045 0.000 0.249 96 V HN 0.608 nan 8.190 nan 0.000 0.697 97 F N 0.719 120.610 119.950 -0.099 0.000 2.154 97 F HA -0.217 4.312 4.527 0.003 0.000 0.301 97 F C 2.110 177.836 175.800 -0.124 0.000 1.087 97 F CA 2.528 60.461 58.000 -0.112 0.000 1.274 97 F CB 0.059 38.991 39.000 -0.114 0.000 1.009 97 F HN 0.341 nan 8.300 nan 0.000 0.485 98 M N -1.073 118.479 119.600 -0.079 0.000 2.279 98 M HA -0.147 4.335 4.480 0.003 0.000 0.264 98 M C 0.191 176.046 176.300 -0.741 0.000 1.062 98 M CA 1.520 56.608 55.300 -0.353 0.000 1.099 98 M CB -0.915 31.512 32.600 -0.289 0.000 1.394 98 M HN 0.131 nan 8.290 nan 0.000 0.426 99 H N -0.412 118.625 119.070 -0.056 0.000 2.511 99 H HA 0.190 4.750 4.556 0.006 0.000 0.228 99 H C 0.673 175.977 175.328 -0.041 0.000 1.424 99 H CA -0.415 55.610 56.048 -0.040 0.000 1.321 99 H CB 0.311 30.068 29.762 -0.008 0.000 1.720 99 H HN 0.099 nan 8.280 nan 0.000 0.512 100 L N 1.984 123.180 121.223 -0.045 0.000 2.353 100 L HA -0.090 4.252 4.340 0.003 0.000 0.220 100 L C 2.260 179.145 176.870 0.024 0.000 1.133 100 L CA 1.780 56.559 54.840 -0.101 0.000 0.798 100 L CB -0.376 41.521 42.059 -0.270 0.000 0.922 100 L HN 0.428 nan 8.230 nan 0.000 0.445 101 T N -4.093 110.578 114.554 0.196 0.000 3.072 101 T HA -0.115 4.237 4.350 0.003 0.000 0.266 101 T C 1.240 176.011 174.700 0.119 0.000 1.127 101 T CA 0.859 63.101 62.100 0.236 0.000 1.107 101 T CB -0.301 68.686 68.868 0.198 0.000 0.910 101 T HN 0.499 nan 8.240 nan 0.000 0.513 102 E N 2.030 122.280 120.200 0.082 0.000 3.167 102 E HA 0.234 4.586 4.350 0.003 0.000 0.210 102 E C -0.142 176.470 176.600 0.019 0.000 1.004 102 E CA -0.403 56.031 56.400 0.056 0.000 1.256 102 E CB 0.380 30.117 29.700 0.062 0.000 1.193 102 E HN 0.639 nan 8.360 nan 0.000 0.448 103 S N 1.282 116.965 115.700 -0.028 0.000 2.576 103 S HA 0.250 4.721 4.470 0.003 0.000 0.272 103 S C 0.212 174.763 174.600 -0.082 0.000 1.352 103 S CA -0.478 57.673 58.200 -0.080 0.000 1.021 103 S CB 1.113 64.229 63.200 -0.139 0.000 0.887 103 S HN 0.401 nan 8.310 nan 0.000 0.542 104 R N -0.301 120.118 120.500 -0.136 0.000 2.716 104 R HA 0.489 4.830 4.340 0.003 0.000 0.271 104 R C -2.190 173.974 176.300 -0.227 0.000 1.028 104 R CA -0.911 55.101 56.100 -0.147 0.000 0.883 104 R CB 0.464 30.725 30.300 -0.066 0.000 1.250 104 R HN 0.488 nan 8.270 nan 0.000 0.465 105 V N 2.568 122.382 119.914 -0.166 0.000 2.407 105 V HA 0.342 4.464 4.120 0.003 0.000 0.278 105 V C -0.239 175.836 176.094 -0.031 0.000 1.037 105 V CA -0.651 61.583 62.300 -0.110 0.000 0.900 105 V CB 0.857 32.657 31.823 -0.039 0.000 0.983 105 V HN 0.565 nan 8.190 nan 0.000 0.459 106 H N 3.078 122.166 119.070 0.030 0.000 2.489 106 H HA 0.523 5.080 4.556 0.003 0.000 0.322 106 H C -0.409 174.803 175.328 -0.194 0.000 1.091 106 H CA -0.714 55.305 56.048 -0.049 0.000 1.291 106 H CB 1.831 31.729 29.762 0.227 0.000 1.436 106 H HN 0.403 nan 8.280 nan 0.000 0.480 107 V N 5.326 124.990 119.914 -0.416 0.000 2.370 107 V HA 0.237 4.359 4.120 0.003 0.000 0.279 107 V C -0.496 175.201 176.094 -0.661 0.000 1.029 107 V CA -0.593 61.394 62.300 -0.521 0.000 0.870 107 V CB 0.176 31.726 31.823 -0.455 0.000 0.984 107 V HN 0.610 nan 8.190 nan 0.000 0.451 108 Y N 1.426 121.502 120.300 -0.374 0.000 2.524 108 Y HA 0.439 4.992 4.550 0.004 0.000 0.344 108 Y C 0.158 175.952 175.900 -0.176 0.000 1.012 108 Y CA -0.864 57.099 58.100 -0.228 0.000 1.068 108 Y CB 1.863 40.253 38.460 -0.116 0.000 1.249 108 Y HN 0.551 nan 8.280 nan 0.000 0.468 109 D N 1.619 122.052 120.400 0.056 0.000 2.313 109 D HA 0.006 4.648 4.640 0.003 0.000 0.239 109 D C 0.297 176.607 176.300 0.017 0.000 1.142 109 D CA -0.195 53.794 54.000 -0.019 0.000 0.847 109 D CB 0.680 41.440 40.800 -0.066 0.000 1.082 109 D HN 0.624 nan 8.370 nan 0.000 0.480 110 Y N 1.815 122.133 120.300 0.029 0.000 2.509 110 Y HA -0.055 4.497 4.550 0.003 0.000 0.293 110 Y C 1.976 177.895 175.900 0.031 0.000 1.133 110 Y CA 1.202 59.312 58.100 0.017 0.000 1.283 110 Y CB -0.727 37.748 38.460 0.025 0.000 1.001 110 Y HN 0.289 nan 8.280 nan 0.000 0.555 111 T N -1.387 112.876 114.554 -0.485 0.000 2.951 111 T HA -0.095 4.257 4.350 0.003 0.000 0.268 111 T C 1.046 175.687 174.700 -0.098 0.000 1.073 111 T CA 1.209 63.129 62.100 -0.300 0.000 1.134 111 T CB -0.469 68.182 68.868 -0.362 0.000 0.884 111 T HN 0.624 nan 8.240 nan 0.000 0.479 112 N N -0.406 118.253 118.700 -0.069 0.000 2.036 112 N HA 0.247 4.989 4.740 0.003 0.000 0.228 112 N C 1.307 176.828 175.510 0.019 0.000 1.368 112 N CA 0.348 53.385 53.050 -0.022 0.000 0.846 112 N CB -0.023 38.445 38.487 -0.032 0.000 1.145 112 N HN 0.525 nan 8.380 nan 0.000 0.502 113 G N 0.853 109.682 108.800 0.049 0.000 2.162 113 G HA2 -0.380 3.582 3.960 0.003 0.000 0.260 113 G HA3 -0.380 3.582 3.960 0.003 0.000 0.260 113 G C -0.130 174.918 174.900 0.247 0.000 0.976 113 G CA 0.559 45.725 45.100 0.110 0.000 0.655 113 G HN 0.689 nan 8.290 nan 0.000 0.533 114 K N 0.004 120.502 120.400 0.163 0.000 2.368 114 K HA 0.433 4.755 4.320 0.003 0.000 0.282 114 K C 0.030 176.690 176.600 0.100 0.000 1.035 114 K CA -0.834 55.532 56.287 0.131 0.000 0.973 114 K CB 0.082 32.603 32.500 0.035 0.000 0.957 114 K HN 0.087 nan 8.250 nan 0.000 0.474 115 F N 5.939 125.783 119.950 -0.177 0.000 2.506 115 F HA 0.085 4.614 4.527 0.003 0.000 0.371 115 F C 0.419 176.017 175.800 -0.337 0.000 1.078 115 F CA 0.030 57.685 58.000 -0.575 0.000 1.195 115 F CB 0.452 39.146 39.000 -0.510 0.000 1.099 115 F HN 0.536 nan 8.300 nan 0.000 0.548 116 L N 5.000 125.799 121.223 -0.706 0.000 2.470 116 L HA 0.467 4.809 4.340 0.003 0.000 0.219 116 L C 1.058 177.690 176.870 -0.395 0.000 1.071 116 L CA 0.407 55.010 54.840 -0.394 0.000 0.850 116 L CB -0.255 41.617 42.059 -0.312 0.000 1.040 116 L HN 0.849 nan 8.230 nan 0.000 0.475 117 G N 0.392 108.716 108.800 -0.793 0.000 2.343 117 G HA2 0.415 4.377 3.960 0.003 0.000 0.289 117 G HA3 0.415 4.377 3.960 0.003 0.000 0.289 117 G C -1.705 172.925 174.900 -0.450 0.000 1.295 117 G CA -0.226 44.639 45.100 -0.391 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.936 117.611 119.600 -0.088 0.000 2.682 118 M HA 0.818 5.300 4.480 0.003 0.000 0.272 118 M C -1.591 174.690 176.300 -0.031 0.000 1.232 118 M CA -0.954 54.351 55.300 0.008 0.000 0.849 118 M CB 1.811 34.561 32.600 0.251 0.000 1.695 118 M HN 0.859 nan 8.290 nan 0.000 0.481 119 V N 2.056 121.892 119.914 -0.130 0.000 2.483 119 V HA 0.701 4.823 4.120 0.003 0.000 0.297 119 V C -2.385 173.532 176.094 -0.296 0.000 1.027 119 V CA -1.215 60.839 62.300 -0.410 0.000 0.855 119 V CB 1.983 33.378 31.823 -0.714 0.000 0.995 119 V HN 0.823 nan 8.190 nan 0.000 0.424 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C 0.181 177.455 177.300 -0.043 0.000 1.230 120 P CA 0.047 63.128 63.100 -0.033 0.000 0.776 120 P CB 1.106 32.866 31.700 0.100 0.000 0.888 121 T N -0.843 113.688 114.554 -0.040 0.000 3.393 121 T HA 0.535 4.887 4.350 0.003 0.000 0.298 121 T C 0.719 175.373 174.700 -0.076 0.000 1.004 121 T CA 0.278 62.348 62.100 -0.051 0.000 0.956 121 T CB -0.434 68.375 68.868 -0.098 0.000 1.182 121 T HN 0.605 nan 8.240 nan 0.000 0.497 122 A N 1.903 124.701 122.820 -0.036 0.000 5.584 122 A HA -0.177 4.145 4.320 0.003 0.000 0.303 122 A C -0.027 177.552 177.584 -0.010 0.000 1.923 122 A CA 0.828 52.835 52.037 -0.051 0.000 0.717 122 A CB -1.746 17.066 19.000 -0.313 0.000 1.281 122 A HN 1.129 nan 8.150 nan 0.000 0.379 123 F N 2.453 122.311 119.950 -0.155 0.000 2.438 123 F HA 0.487 5.015 4.527 0.002 0.000 0.360 123 F C 0.956 176.717 175.800 -0.064 0.000 1.118 123 F CA 0.536 58.486 58.000 -0.083 0.000 1.164 123 F CB -0.223 38.748 39.000 -0.048 0.000 1.131 123 F HN 0.998 nan 8.300 nan 0.000 0.527 124 N N 3.729 122.060 118.700 -0.615 0.000 2.671 124 N HA -0.182 4.559 4.740 0.003 0.000 0.261 124 N C -0.138 175.260 175.510 -0.186 0.000 1.053 124 N CA 0.739 53.497 53.050 -0.487 0.000 0.732 124 N CB -0.920 37.166 38.487 -0.668 0.000 0.887 124 N HN 0.994 nan 8.380 nan 0.000 0.546 125 G N 0.926 109.625 108.800 -0.167 0.000 2.491 125 G HA2 0.257 4.219 3.960 0.003 0.000 0.242 125 G HA3 0.257 4.219 3.960 0.003 0.000 0.242 125 G C -0.400 174.424 174.900 -0.127 0.000 1.266 125 G CA -0.219 44.821 45.100 -0.101 0.000 0.844 125 G HN 0.619 nan 8.290 nan 0.000 0.571 126 H N -0.829 118.113 119.070 -0.213 0.000 2.731 126 H HA 0.647 5.205 4.556 0.003 0.000 0.368 126 H C -0.890 174.394 175.328 -0.074 0.000 1.168 126 H CA -0.661 55.286 56.048 -0.167 0.000 1.181 126 H CB 2.580 32.174 29.762 -0.281 0.000 1.743 126 H HN 0.421 nan 8.280 nan 0.000 0.547 127 V N 1.686 121.755 119.914 0.258 0.000 3.087 127 V HA 0.334 4.456 4.120 0.003 0.000 0.306 127 V C -1.635 174.645 176.094 0.309 0.000 1.187 127 V CA -0.428 62.043 62.300 0.284 0.000 0.999 127 V CB 2.500 34.359 31.823 0.061 0.000 1.049 127 V HN 1.001 nan 8.190 nan 0.000 0.431 128 Q N 3.450 123.358 119.800 0.180 0.000 2.482 128 Q HA 0.758 5.100 4.340 0.003 0.000 0.286 128 Q C -2.164 173.686 176.000 -0.250 0.000 1.007 128 Q CA -0.923 54.849 55.803 -0.053 0.000 0.801 128 Q CB 2.332 31.003 28.738 -0.110 0.000 1.455 128 Q HN 0.491 nan 8.270 nan 0.000 0.398 129 V N 1.821 121.508 119.914 -0.378 0.000 2.472 129 V HA 0.387 4.509 4.120 0.003 0.000 0.290 129 V C 0.314 176.117 176.094 -0.486 0.000 1.037 129 V CA -0.398 61.570 62.300 -0.554 0.000 0.908 129 V CB 1.443 32.843 31.823 -0.706 0.000 0.985 129 V HN 0.915 nan 8.190 nan 0.000 0.454 130 S N 3.443 118.746 115.700 -0.663 0.000 2.563 130 S HA 0.026 4.498 4.470 0.003 0.000 0.284 130 S C 0.987 175.465 174.600 -0.203 0.000 1.331 130 S CA -0.234 57.692 58.200 -0.457 0.000 1.047 130 S CB 0.236 63.162 63.200 -0.457 0.000 0.859 130 S HN 0.696 nan 8.310 nan 0.000 0.514 131 N N 2.206 120.857 118.700 -0.081 0.000 2.205 131 N HA -0.127 4.615 4.740 0.003 0.000 0.186 131 N C 1.101 176.599 175.510 -0.021 0.000 1.015 131 N CA 1.599 54.626 53.050 -0.039 0.000 0.862 131 N CB -0.596 37.888 38.487 -0.004 0.000 0.986 131 N HN 0.943 nan 8.380 nan 0.000 0.429 132 D N -1.119 119.269 120.400 -0.020 0.000 2.363 132 D HA 0.080 4.722 4.640 0.003 0.000 0.226 132 D C 1.242 177.559 176.300 0.029 0.000 1.020 132 D CA 0.744 54.748 54.000 0.006 0.000 0.892 132 D CB -0.466 40.339 40.800 0.008 0.000 0.900 132 D HN 0.227 nan 8.370 nan 0.000 0.531 133 G N 0.524 109.326 108.800 0.003 0.000 2.179 133 G HA2 -0.394 3.568 3.960 0.003 0.000 0.260 133 G HA3 -0.394 3.568 3.960 0.003 0.000 0.260 133 G C 1.097 176.091 174.900 0.157 0.000 0.977 133 G CA 0.579 45.751 45.100 0.120 0.000 0.641 133 G HN 0.482 nan 8.290 nan 0.000 0.533 134 K N -0.640 119.777 120.400 0.030 0.000 2.262 134 K HA 0.147 4.468 4.320 0.003 0.000 0.200 134 K C 0.836 177.435 176.600 -0.001 0.000 1.049 134 K CA 0.653 56.963 56.287 0.038 0.000 0.979 134 K CB 0.140 32.653 32.500 0.021 0.000 0.773 134 K HN 0.179 nan 8.250 nan 0.000 0.474 135 K N 0.809 121.138 120.400 -0.119 0.000 2.443 135 K HA 0.437 4.759 4.320 0.003 0.000 0.251 135 K C -0.625 175.760 176.600 -0.357 0.000 0.972 135 K CA -0.602 55.589 56.287 -0.161 0.000 0.833 135 K CB 2.250 34.677 32.500 -0.122 0.000 1.317 135 K HN -0.093 nan 8.250 nan 0.000 0.441 136 I N 2.111 122.567 120.570 -0.190 0.000 2.377 136 I HA 0.323 4.494 4.170 0.003 0.000 0.293 136 I C -0.628 175.487 176.117 -0.002 0.000 0.987 136 I CA -0.857 60.306 61.300 -0.227 0.000 1.185 136 I CB 0.815 38.746 38.000 -0.116 0.000 1.341 136 I HN 0.370 nan 8.210 nan 0.000 0.455 137 Y N 3.888 124.239 120.300 0.084 0.000 2.341 137 Y HA 0.472 5.024 4.550 0.002 0.000 0.337 137 Y C 0.716 176.827 175.900 0.351 0.000 1.014 137 Y CA -0.974 57.265 58.100 0.232 0.000 1.111 137 Y CB 1.889 40.441 38.460 0.153 0.000 1.194 137 Y HN 0.500 nan 8.280 nan 0.000 0.462 138 T N 1.271 116.126 114.554 0.502 0.000 2.932 138 T HA 0.677 5.029 4.350 0.003 0.000 0.289 138 T C -0.755 174.013 174.700 0.114 0.000 1.039 138 T CA -1.014 61.249 62.100 0.273 0.000 1.024 138 T CB 2.158 71.102 68.868 0.126 0.000 1.090 138 T HN 0.710 nan 8.240 nan 0.000 0.496 139 M N 2.146 121.585 119.600 -0.267 0.000 2.327 139 M HA 0.616 5.098 4.480 0.003 0.000 0.298 139 M C -1.126 175.062 176.300 -0.186 0.000 1.065 139 M CA -0.138 54.944 55.300 -0.362 0.000 0.916 139 M CB 1.962 33.977 32.600 -0.976 0.000 1.630 139 M HN 1.038 nan 8.290 nan 0.000 0.442 140 T N 1.581 116.075 114.554 -0.100 0.000 2.711 140 T HA 0.604 4.956 4.350 0.003 0.000 0.302 140 T C -1.559 173.070 174.700 -0.118 0.000 1.373 140 T CA -0.333 61.697 62.100 -0.117 0.000 1.000 140 T CB 2.163 70.918 68.868 -0.189 0.000 1.483 140 T HN 0.697 nan 8.240 nan 0.000 0.499 141 T N 2.088 116.555 114.554 -0.145 0.000 2.848 141 T HA 0.702 5.054 4.350 0.003 0.000 0.285 141 T C -1.606 172.936 174.700 -0.263 0.000 0.995 141 T CA -0.238 61.799 62.100 -0.105 0.000 0.970 141 T CB 0.596 69.509 68.868 0.075 0.000 0.976 141 T HN 0.438 nan 8.240 nan 0.000 0.441 142 Y N 1.429 121.695 120.300 -0.057 0.000 2.509 142 Y HA 0.542 5.093 4.550 0.002 0.000 0.341 142 Y C 0.809 176.565 175.900 -0.240 0.000 1.038 142 Y CA -1.029 57.040 58.100 -0.052 0.000 1.089 142 Y CB 1.568 40.009 38.460 -0.031 0.000 1.241 142 Y HN 0.575 nan 8.280 nan 0.000 0.468 143 H N 0.381 119.532 119.070 0.135 0.000 2.747 143 H HA 0.211 4.769 4.556 0.002 0.000 0.371 143 H C 0.019 175.379 175.328 0.053 0.000 1.161 143 H CA -0.615 55.466 56.048 0.055 0.000 1.167 143 H CB 2.185 31.939 29.762 -0.013 0.000 1.732 143 H HN 0.811 nan 8.280 nan 0.000 0.544 144 E N 0.774 121.058 120.200 0.140 0.000 2.130 144 E HA -0.140 4.212 4.350 0.003 0.000 0.196 144 E C 0.534 177.173 176.600 0.065 0.000 0.998 144 E CA 1.025 57.467 56.400 0.070 0.000 0.806 144 E CB 0.344 30.070 29.700 0.043 0.000 0.738 144 E HN 0.214 nan 8.360 nan 0.000 0.459 145 R N -0.344 120.199 120.500 0.072 0.000 2.690 145 R HA 0.274 4.615 4.340 0.003 0.000 0.419 145 R C 0.721 177.039 176.300 0.030 0.000 1.090 145 R CA -0.141 55.983 56.100 0.040 0.000 1.064 145 R CB 0.109 30.417 30.300 0.014 0.000 1.391 145 R HN 0.210 nan 8.270 nan 0.000 0.586 146 I N -0.734 119.881 120.570 0.075 0.000 4.701 146 I HA -0.475 3.697 4.170 0.003 0.000 0.046 146 I C 1.368 177.420 176.117 -0.108 0.000 0.626 146 I CA 2.521 63.847 61.300 0.043 0.000 0.723 146 I CB -1.421 36.597 38.000 0.030 0.000 0.675 146 I HN 0.254 nan 8.210 nan 0.000 0.157 147 T N 0.219 114.696 114.554 -0.128 0.000 3.086 147 T HA 0.355 4.707 4.350 0.003 0.000 0.250 147 T C 0.374 174.947 174.700 -0.213 0.000 1.074 147 T CA 0.266 62.242 62.100 -0.208 0.000 0.988 147 T CB -0.036 68.754 68.868 -0.130 0.000 0.988 147 T HN 0.746 nan 8.240 nan 0.000 0.530 148 R N -0.739 119.670 120.500 -0.152 0.000 2.752 148 R HA 0.674 5.016 4.340 0.003 0.000 0.271 148 R C -0.103 176.186 176.300 -0.018 0.000 1.026 148 R CA -0.595 55.443 56.100 -0.103 0.000 0.901 148 R CB 0.509 30.774 30.300 -0.058 0.000 1.243 148 R HN 0.362 nan 8.270 nan 0.000 0.463 149 G N 0.943 109.754 108.800 0.019 0.000 2.710 149 G HA2 -0.185 3.776 3.960 0.003 0.000 0.668 149 G HA3 -0.185 3.776 3.960 0.003 0.000 0.668 149 G C -1.246 173.738 174.900 0.140 0.000 1.320 149 G CA -0.209 44.930 45.100 0.065 0.000 0.860 149 G HN 0.808 nan 8.290 nan 0.000 0.538 150 K N -0.007 120.450 120.400 0.094 0.000 2.382 150 K HA 0.390 4.712 4.320 0.003 0.000 0.275 150 K C 0.922 177.545 176.600 0.039 0.000 1.009 150 K CA -0.261 56.069 56.287 0.072 0.000 0.970 150 K CB 0.410 32.924 32.500 0.023 0.000 0.934 150 K HN 0.692 nan 8.250 nan 0.000 0.479 151 R N 1.853 122.324 120.500 -0.048 0.000 2.390 151 R HA 0.155 4.497 4.340 0.003 0.000 0.291 151 R C -1.149 175.045 176.300 -0.176 0.000 1.070 151 R CA -0.169 55.721 56.100 -0.350 0.000 1.014 151 R CB 0.910 31.040 30.300 -0.284 0.000 1.007 151 R HN 0.539 nan 8.270 nan 0.000 0.466 152 S N 3.281 118.885 115.700 -0.160 0.000 2.756 152 S HA 0.205 4.677 4.470 0.003 0.000 0.303 152 S C -1.604 173.005 174.600 0.015 0.000 1.135 152 S CA -0.907 57.274 58.200 -0.031 0.000 1.066 152 S CB 1.376 64.592 63.200 0.027 0.000 1.008 152 S HN 0.573 nan 8.310 nan 0.000 0.482 153 D N 2.617 123.008 120.400 -0.014 0.000 2.210 153 D HA 0.536 5.178 4.640 0.003 0.000 0.249 153 D C 0.046 176.371 176.300 0.042 0.000 1.078 153 D CA -0.125 53.876 54.000 0.002 0.000 0.875 153 D CB 1.539 42.318 40.800 -0.034 0.000 1.175 153 D HN 0.381 nan 8.370 nan 0.000 0.440 154 V N -0.797 119.166 119.914 0.082 0.000 3.114 154 V HA 0.676 4.797 4.120 0.003 0.000 0.308 154 V C -0.722 175.447 176.094 0.124 0.000 1.168 154 V CA -0.906 61.473 62.300 0.131 0.000 1.015 154 V CB 1.908 33.869 31.823 0.231 0.000 1.050 154 V HN 0.189 nan 8.190 nan 0.000 0.433 155 V N 2.076 122.088 119.914 0.164 0.000 2.483 155 V HA 0.564 4.686 4.120 0.003 0.000 0.295 155 V C -0.049 176.215 176.094 0.282 0.000 1.035 155 V CA -0.271 62.158 62.300 0.214 0.000 0.896 155 V CB 1.501 33.455 31.823 0.220 0.000 0.986 155 V HN 1.046 nan 8.190 nan 0.000 0.447 156 E N 2.792 123.227 120.200 0.392 0.000 2.212 156 E HA 0.585 4.936 4.350 0.003 0.000 0.268 156 E C -1.452 175.457 176.600 0.515 0.000 0.902 156 E CA -0.722 55.980 56.400 0.503 0.000 0.779 156 E CB 2.640 32.817 29.700 0.795 0.000 1.172 156 E HN 0.406 nan 8.360 nan 0.000 0.409 157 V N 2.776 122.866 119.914 0.294 0.000 2.398 157 V HA 0.329 4.451 4.120 0.003 0.000 0.286 157 V C -0.976 175.189 176.094 0.118 0.000 1.026 157 V CA -0.686 61.793 62.300 0.299 0.000 0.868 157 V CB 0.292 32.207 31.823 0.153 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.771 123.116 121.300 0.074 0.000 2.761 158 W HA 0.486 5.146 4.660 -0.000 0.000 0.340 158 W C -0.103 176.423 176.519 0.011 0.000 1.072 158 W CA -0.872 56.501 57.345 0.047 0.000 1.215 158 W CB 1.182 30.707 29.460 0.109 0.000 1.420 158 W HN 0.551 nan 8.180 nan 0.000 0.519 159 D N 0.953 121.473 120.400 0.200 0.000 2.390 159 D HA 0.345 4.987 4.640 0.003 0.000 0.249 159 D C 1.027 177.438 176.300 0.184 0.000 1.144 159 D CA 0.415 54.498 54.000 0.138 0.000 0.880 159 D CB 1.569 42.422 40.800 0.089 0.000 1.182 159 D HN 0.425 nan 8.370 nan 0.000 0.451 160 A N 3.537 126.440 122.820 0.139 0.000 1.968 160 A HA -0.112 4.209 4.320 0.003 0.000 0.217 160 A C 1.585 179.286 177.584 0.194 0.000 1.169 160 A CA 1.094 53.238 52.037 0.179 0.000 0.638 160 A CB -0.075 19.050 19.000 0.208 0.000 0.812 160 A HN 0.638 nan 8.150 nan 0.000 0.446 161 D N -0.756 119.729 120.400 0.142 0.000 2.277 161 D HA 0.017 4.659 4.640 0.003 0.000 0.209 161 D C 1.575 177.940 176.300 0.108 0.000 0.970 161 D CA 0.725 54.790 54.000 0.109 0.000 0.874 161 D CB -0.015 40.829 40.800 0.073 0.000 0.982 161 D HN 0.168 nan 8.370 nan 0.000 0.504 162 K N 0.436 120.906 120.400 0.117 0.000 2.379 162 K HA 0.186 4.508 4.320 0.003 0.000 0.194 162 K C 0.632 177.338 176.600 0.175 0.000 1.031 162 K CA -0.154 56.205 56.287 0.121 0.000 1.037 162 K CB 0.667 33.221 32.500 0.090 0.000 0.824 162 K HN 0.153 nan 8.250 nan 0.000 0.516 163 L N 2.500 123.860 121.223 0.228 0.000 3.739 163 L HA -0.221 4.121 4.340 0.003 0.000 0.442 163 L C -0.253 176.937 176.870 0.533 0.000 1.241 163 L CA 0.739 55.784 54.840 0.341 0.000 0.819 163 L CB -2.253 39.938 42.059 0.220 0.000 1.679 163 L HN 0.223 nan 8.230 nan 0.000 0.889 164 T N -3.195 111.619 114.554 0.434 0.000 2.912 164 T HA 0.595 4.946 4.350 0.003 0.000 0.288 164 T C -0.459 174.125 174.700 -0.194 0.000 1.030 164 T CA -0.797 61.426 62.100 0.205 0.000 1.020 164 T CB 2.342 71.253 68.868 0.072 0.000 1.056 164 T HN 0.141 nan 8.240 nan 0.000 0.480 165 F N 1.531 120.907 119.950 -0.958 0.000 2.484 165 F HA 0.359 4.888 4.527 0.003 0.000 0.360 165 F C 1.011 176.478 175.800 -0.554 0.000 1.101 165 F CA -0.262 56.946 58.000 -1.319 0.000 1.251 165 F CB 0.725 39.015 39.000 -1.182 0.000 1.132 165 F HN 0.840 nan 8.300 nan 0.000 0.570 166 E N 2.890 122.266 120.200 -1.373 0.000 2.357 166 E HA 0.131 4.483 4.350 0.003 0.000 0.202 166 E C -0.462 175.481 176.600 -1.095 0.000 0.855 166 E CA -0.157 55.688 56.400 -0.924 0.000 1.048 166 E CB 0.650 30.089 29.700 -0.434 0.000 1.037 166 E HN 0.469 nan 8.360 nan 0.000 0.499 167 K N 1.120 120.809 120.400 -1.185 0.000 2.542 167 K HA 0.209 4.531 4.320 0.003 0.000 0.259 167 K C -1.856 174.646 176.600 -0.163 0.000 0.932 167 K CA -0.405 55.575 56.287 -0.512 0.000 0.820 167 K CB 2.404 34.770 32.500 -0.223 0.000 1.345 167 K HN -0.097 nan 8.250 nan 0.000 0.432 168 E N 4.673 124.974 120.200 0.169 0.000 2.179 168 E HA 0.391 4.743 4.350 0.003 0.000 0.275 168 E C -1.140 175.547 176.600 0.144 0.000 0.945 168 E CA -0.702 55.861 56.400 0.272 0.000 0.792 168 E CB 1.066 30.949 29.700 0.305 0.000 1.125 168 E HN 0.474 nan 8.360 nan 0.000 0.397 169 I N 3.323 123.978 120.570 0.142 0.000 2.389 169 I HA 0.192 4.364 4.170 0.003 0.000 0.288 169 I C -0.353 175.828 176.117 0.107 0.000 0.999 169 I CA -0.719 60.646 61.300 0.107 0.000 1.129 169 I CB 1.979 40.039 38.000 0.099 0.000 1.288 169 I HN 0.419 nan 8.210 nan 0.000 0.444 170 S N 7.031 122.777 115.700 0.077 0.000 2.549 170 S HA 0.514 4.986 4.470 0.003 0.000 0.279 170 S C -0.128 174.472 174.600 0.000 0.000 1.321 170 S CA -0.432 57.791 58.200 0.038 0.000 1.054 170 S CB 0.585 63.794 63.200 0.015 0.000 0.899 170 S HN 0.334 nan 8.310 nan 0.000 0.497 171 L N 3.657 124.842 121.223 -0.062 0.000 2.319 171 L HA 0.562 4.904 4.340 0.003 0.000 0.267 171 L C -2.154 174.543 176.870 -0.289 0.000 1.011 171 L CA -2.667 52.034 54.840 -0.231 0.000 0.818 171 L CB 1.149 43.142 42.059 -0.112 0.000 1.316 171 L HN 0.372 nan 8.230 nan 0.000 0.432 172 P HA 0.104 nan 4.420 nan 0.000 0.269 172 P C -2.512 174.694 177.300 -0.157 0.000 1.209 172 P CA -1.342 61.590 63.100 -0.280 0.000 0.776 172 P CB -0.163 31.344 31.700 -0.321 0.000 0.876 173 P HA 0.086 nan 4.420 nan 0.000 0.225 173 P C 0.104 177.392 177.300 -0.020 0.000 1.768 173 P CA 0.259 63.327 63.100 -0.052 0.000 0.943 173 P CB -0.583 31.092 31.700 -0.041 0.000 1.936 174 K N -0.051 120.338 120.400 -0.019 0.000 2.625 174 K HA 0.168 4.489 4.320 0.003 0.000 0.190 174 K C 0.270 176.890 176.600 0.033 0.000 1.174 174 K CA -0.724 55.575 56.287 0.021 0.000 1.103 174 K CB 0.112 32.629 32.500 0.027 0.000 0.900 174 K HN -0.047 nan 8.250 nan 0.000 0.540 175 R N 0.638 121.142 120.500 0.006 0.000 2.679 175 R HA 0.172 4.514 4.340 0.003 0.000 0.268 175 R C 0.062 176.367 176.300 0.010 0.000 1.044 175 R CA -0.515 55.579 56.100 -0.009 0.000 1.105 175 R CB 0.382 30.650 30.300 -0.054 0.000 0.989 175 R HN 0.021 nan 8.270 nan 0.000 0.447 176 V N 3.217 123.121 119.914 -0.017 0.000 2.557 176 V HA -0.009 4.113 4.120 0.003 0.000 0.301 176 V C -0.401 175.718 176.094 0.042 0.000 1.026 176 V CA 0.579 62.916 62.300 0.061 0.000 1.137 176 V CB 0.199 32.047 31.823 0.041 0.000 0.917 176 V HN 0.845 nan 8.190 nan 0.000 0.484 177 Q N 5.545 125.441 119.800 0.160 0.000 2.347 177 Q HA 0.724 5.065 4.340 0.003 0.000 0.262 177 Q C 0.088 176.230 176.000 0.238 0.000 0.980 177 Q CA 0.072 55.992 55.803 0.194 0.000 0.867 177 Q CB 1.813 30.709 28.738 0.263 0.000 1.242 177 Q HN 1.071 nan 8.270 nan 0.000 0.453 178 G N 1.053 110.014 108.800 0.267 0.000 2.356 178 G HA2 0.342 4.303 3.960 0.003 0.000 0.294 178 G HA3 0.342 4.303 3.960 0.003 0.000 0.294 178 G C -1.498 173.547 174.900 0.242 0.000 1.423 178 G CA -1.082 44.187 45.100 0.281 0.000 0.806 178 G HN 0.524 nan 8.290 nan 0.000 0.527 179 L N -1.008 120.312 121.223 0.163 0.000 2.473 179 L HA 0.484 4.826 4.340 0.003 0.000 0.268 179 L C 0.314 177.163 176.870 -0.035 0.000 1.215 179 L CA -0.426 54.389 54.840 -0.042 0.000 0.823 179 L CB 0.304 42.242 42.059 -0.203 0.000 1.099 179 L HN 0.413 nan 8.230 nan 0.000 0.483 180 N N 1.922 120.478 118.700 -0.241 0.000 3.178 180 N HA 0.083 4.825 4.740 0.003 0.000 0.300 180 N C -0.964 174.515 175.510 -0.052 0.000 1.242 180 N CA 0.106 53.032 53.050 -0.207 0.000 1.192 180 N CB -0.495 37.803 38.487 -0.315 0.000 1.463 180 N HN 0.574 nan 8.380 nan 0.000 0.539 181 Y N 0.496 120.893 120.300 0.161 0.000 2.497 181 Y HA -0.053 4.499 4.550 0.003 0.000 0.334 181 Y C 1.758 177.762 175.900 0.173 0.000 1.199 181 Y CA -0.253 57.963 58.100 0.194 0.000 1.425 181 Y CB 0.752 39.361 38.460 0.247 0.000 1.291 181 Y HN 0.202 nan 8.280 nan 0.000 0.562 182 D N 2.389 122.974 120.400 0.308 0.000 2.149 182 D HA -0.147 4.495 4.640 0.003 0.000 0.198 182 D C 2.101 178.513 176.300 0.186 0.000 0.990 182 D CA 1.649 55.776 54.000 0.212 0.000 0.839 182 D CB -0.386 40.515 40.800 0.168 0.000 0.948 182 D HN 0.884 nan 8.370 nan 0.000 0.460 183 G N -0.154 108.753 108.800 0.177 0.000 2.776 183 G HA2 -0.051 3.911 3.960 0.003 0.000 0.209 183 G HA3 -0.051 3.911 3.960 0.003 0.000 0.209 183 G C 1.405 176.292 174.900 -0.022 0.000 1.145 183 G CA -0.065 45.075 45.100 0.066 0.000 0.791 183 G HN 0.263 nan 8.290 nan 0.000 0.530 184 L N -1.249 120.010 121.223 0.059 0.000 2.509 184 L HA 0.378 4.720 4.340 0.003 0.000 0.222 184 L C 0.106 177.020 176.870 0.074 0.000 1.123 184 L CA 0.110 54.929 54.840 -0.035 0.000 0.856 184 L CB 0.272 42.358 42.059 0.045 0.000 0.985 184 L HN 0.170 nan 8.230 nan 0.000 0.456 185 F N 1.031 120.956 119.950 -0.043 0.000 3.287 185 F HA 0.447 4.975 4.527 0.003 0.000 0.379 185 F C -0.440 175.358 175.800 -0.004 0.000 1.268 185 F CA -0.784 57.197 58.000 -0.032 0.000 1.220 185 F CB 0.389 39.413 39.000 0.040 0.000 1.687 185 F HN -0.238 nan 8.300 nan 0.000 0.648 186 R N 2.826 123.175 120.500 -0.251 0.000 3.045 186 R HA 0.623 4.965 4.340 0.003 0.000 0.245 186 R C -1.108 175.024 176.300 -0.280 0.000 1.333 186 R CA -0.838 55.121 56.100 -0.235 0.000 1.036 186 R CB 2.020 32.232 30.300 -0.148 0.000 1.340 186 R HN 0.703 nan 8.270 nan 0.000 0.488 187 Q N -0.788 118.913 119.800 -0.164 0.000 2.462 187 Q HA 0.407 4.749 4.340 0.003 0.000 0.285 187 Q C -0.904 175.078 176.000 -0.030 0.000 1.035 187 Q CA -0.911 54.831 55.803 -0.102 0.000 0.799 187 Q CB 1.679 30.389 28.738 -0.046 0.000 1.452 187 Q HN 0.616 nan 8.270 nan 0.000 0.404 188 T N -1.002 113.575 114.554 0.038 0.000 2.856 188 T HA 0.078 4.430 4.350 0.003 0.000 0.306 188 T C 1.005 175.747 174.700 0.071 0.000 1.062 188 T CA 0.424 62.583 62.100 0.097 0.000 1.083 188 T CB 0.720 69.705 68.868 0.196 0.000 0.984 188 T HN 0.623 nan 8.240 nan 0.000 0.542 189 T N 1.550 116.150 114.554 0.076 0.000 2.737 189 T HA -0.152 4.200 4.350 0.003 0.000 0.269 189 T C 1.573 176.305 174.700 0.054 0.000 1.040 189 T CA 1.855 63.991 62.100 0.060 0.000 1.142 189 T CB -0.595 68.313 68.868 0.067 0.000 0.861 189 T HN 0.949 nan 8.240 nan 0.000 0.456 190 D N 0.506 120.945 120.400 0.066 0.000 2.363 190 D HA 0.137 4.779 4.640 0.003 0.000 0.226 190 D C 1.544 177.858 176.300 0.023 0.000 1.020 190 D CA 0.829 54.857 54.000 0.048 0.000 0.892 190 D CB -0.875 39.961 40.800 0.059 0.000 0.900 190 D HN 0.471 nan 8.370 nan 0.000 0.531 191 G N 0.673 109.490 108.800 0.027 0.000 2.168 191 G HA2 -0.401 3.561 3.960 0.003 0.000 0.263 191 G HA3 -0.401 3.561 3.960 0.003 0.000 0.263 191 G C 1.056 175.921 174.900 -0.057 0.000 0.977 191 G CA 0.620 45.727 45.100 0.012 0.000 0.659 191 G HN 0.487 nan 8.290 nan 0.000 0.533 192 K N -1.182 119.136 120.400 -0.137 0.000 2.361 192 K HA 0.322 4.644 4.320 0.003 0.000 0.196 192 K C 0.037 176.133 176.600 -0.839 0.000 1.039 192 K CA 0.466 56.485 56.287 -0.448 0.000 1.001 192 K CB 0.287 32.484 32.500 -0.505 0.000 0.795 192 K HN 0.399 nan 8.250 nan 0.000 0.495 193 F N 0.404 120.323 119.950 -0.052 0.000 2.556 193 F HA 0.401 4.929 4.527 0.003 0.000 0.314 193 F C -0.082 175.631 175.800 -0.145 0.000 1.106 193 F CA -1.098 56.846 58.000 -0.093 0.000 0.911 193 F CB 1.360 40.322 39.000 -0.063 0.000 1.190 193 F HN -0.282 nan 8.300 nan 0.000 0.448 194 I N 3.446 123.988 120.570 -0.047 0.000 2.396 194 I HA 0.440 4.612 4.170 0.003 0.000 0.292 194 I C -0.810 175.231 176.117 -0.126 0.000 0.999 194 I CA -0.744 60.455 61.300 -0.167 0.000 1.310 194 I CB 1.326 39.164 38.000 -0.270 0.000 1.404 194 I HN 0.221 nan 8.210 nan 0.000 0.496 195 V N 7.290 127.077 119.914 -0.212 0.000 2.443 195 V HA 0.463 4.584 4.120 0.003 0.000 0.293 195 V C -0.436 175.527 176.094 -0.219 0.000 1.021 195 V CA -0.598 61.523 62.300 -0.298 0.000 0.848 195 V CB 1.426 32.902 31.823 -0.579 0.000 0.998 195 V HN 0.535 nan 8.190 nan 0.000 0.424 196 L N 2.264 123.418 121.223 -0.115 0.000 2.371 196 L HA 0.903 5.244 4.340 0.003 0.000 0.262 196 L C -0.636 176.185 176.870 -0.081 0.000 1.006 196 L CA -0.960 53.882 54.840 0.004 0.000 0.818 196 L CB 1.884 44.056 42.059 0.188 0.000 1.354 196 L HN 0.461 nan 8.230 nan 0.000 0.415 197 Q N 1.786 121.498 119.800 -0.147 0.000 2.267 197 Q HA 0.477 4.819 4.340 0.003 0.000 0.255 197 Q C -1.180 174.749 176.000 -0.118 0.000 0.923 197 Q CA 0.199 55.858 55.803 -0.240 0.000 0.925 197 Q CB 0.917 29.312 28.738 -0.571 0.000 1.195 197 Q HN 0.741 nan 8.270 nan 0.000 0.417 198 N N 1.729 120.416 118.700 -0.020 0.000 2.430 198 N HA 0.805 5.547 4.740 0.003 0.000 0.298 198 N C -1.554 174.057 175.510 0.168 0.000 1.130 198 N CA -0.400 52.692 53.050 0.070 0.000 0.894 198 N CB 1.957 40.502 38.487 0.097 0.000 1.209 198 N HN 0.621 nan 8.380 nan 0.000 0.503 199 A N -0.170 122.762 122.820 0.187 0.000 2.456 199 A HA 0.450 4.772 4.320 0.003 0.000 0.288 199 A C 0.137 177.804 177.584 0.139 0.000 1.042 199 A CA -0.554 51.618 52.037 0.225 0.000 0.738 199 A CB 0.617 19.816 19.000 0.332 0.000 1.266 199 A HN 0.623 nan 8.150 nan 0.000 0.407 200 S N 1.605 117.369 115.700 0.107 0.000 2.578 200 S HA 0.223 4.695 4.470 0.003 0.000 0.228 200 S C -0.664 173.971 174.600 0.058 0.000 1.022 200 S CA 0.520 58.765 58.200 0.074 0.000 0.967 200 S CB -0.293 62.944 63.200 0.061 0.000 0.914 200 S HN 0.610 nan 8.310 nan 0.000 0.515 201 P HA 0.504 nan 4.420 nan 0.000 0.267 201 P C 0.277 177.621 177.300 0.073 0.000 1.289 201 P CA -0.034 63.105 63.100 0.064 0.000 0.866 201 P CB 0.111 31.832 31.700 0.035 0.000 1.309 202 A N 1.448 124.308 122.820 0.066 0.000 2.540 202 A HA 0.362 4.683 4.320 0.003 0.000 0.239 202 A C 0.729 178.382 177.584 0.116 0.000 1.061 202 A CA 0.356 52.438 52.037 0.074 0.000 0.758 202 A CB -0.247 18.787 19.000 0.058 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.502 203 T N 0.158 114.797 114.554 0.142 0.000 2.875 203 T HA 0.702 5.054 4.350 0.003 0.000 0.284 203 T C -0.025 174.764 174.700 0.148 0.000 0.995 203 T CA 0.131 62.356 62.100 0.208 0.000 1.060 203 T CB 1.030 70.105 68.868 0.344 0.000 0.967 203 T HN 1.756 nan 8.240 nan 0.000 0.476 204 S N 1.912 117.692 115.700 0.133 0.000 2.625 204 S HA 0.684 5.156 4.470 0.003 0.000 0.271 204 S C -1.177 173.467 174.600 0.074 0.000 1.161 204 S CA -1.153 57.108 58.200 0.101 0.000 0.820 204 S CB 0.871 64.132 63.200 0.101 0.000 1.137 204 S HN 0.798 nan 8.310 nan 0.000 0.470 205 I N 1.351 121.958 120.570 0.062 0.000 2.354 205 I HA 0.582 4.753 4.170 0.003 0.000 0.292 205 I C 0.700 176.823 176.117 0.009 0.000 0.989 205 I CA -0.592 60.715 61.300 0.012 0.000 1.188 205 I CB 1.693 39.706 38.000 0.022 0.000 1.342 205 I HN 0.925 nan 8.210 nan 0.000 0.457 206 G N 7.019 115.821 108.800 0.003 0.000 2.367 206 G HA2 0.651 4.613 3.960 0.003 0.000 0.314 206 G HA3 0.651 4.613 3.960 0.003 0.000 0.314 206 G C -0.653 174.107 174.900 -0.233 0.000 1.130 206 G CA -0.365 44.697 45.100 -0.064 0.000 0.864 206 G HN 0.344 nan 8.290 nan 0.000 0.486 207 I N 1.982 122.265 120.570 -0.479 0.000 2.418 207 I HA 0.299 4.470 4.170 0.003 0.000 0.287 207 I C -0.357 175.583 176.117 -0.295 0.000 1.008 207 I CA -0.948 60.173 61.300 -0.299 0.000 1.104 207 I CB 1.376 39.222 38.000 -0.257 0.000 1.264 207 I HN 0.041 nan 8.210 nan 0.000 0.438 208 V N 5.133 125.007 119.914 -0.067 0.000 2.417 208 V HA 0.263 4.385 4.120 0.003 0.000 0.291 208 V C 0.028 176.193 176.094 0.118 0.000 1.024 208 V CA -0.651 61.661 62.300 0.020 0.000 0.861 208 V CB 2.063 33.907 31.823 0.034 0.000 0.985 208 V HN 0.637 nan 8.190 nan 0.000 0.436 209 D N 4.050 124.529 120.400 0.131 0.000 2.336 209 D HA 0.160 4.802 4.640 0.003 0.000 0.249 209 D C 0.909 177.138 176.300 -0.118 0.000 1.213 209 D CA -0.009 54.013 54.000 0.036 0.000 0.870 209 D CB 1.974 42.857 40.800 0.139 0.000 1.076 209 D HN 0.253 nan 8.370 nan 0.000 0.483 210 V N 4.627 124.388 119.914 -0.255 0.000 2.343 210 V HA -0.228 3.894 4.120 0.003 0.000 0.247 210 V C 2.466 178.477 176.094 -0.138 0.000 1.051 210 V CA 2.098 64.270 62.300 -0.213 0.000 1.036 210 V CB -0.689 30.992 31.823 -0.237 0.000 0.654 210 V HN 0.704 nan 8.190 nan 0.000 0.451 211 A N -0.266 122.458 122.820 -0.159 0.000 1.902 211 A HA -0.215 4.107 4.320 0.003 0.000 0.217 211 A C 2.279 179.826 177.584 -0.061 0.000 1.181 211 A CA 1.866 53.844 52.037 -0.099 0.000 0.623 211 A CB -0.379 18.556 19.000 -0.109 0.000 0.818 211 A HN 0.542 nan 8.150 nan 0.000 0.443 212 K N -1.673 118.696 120.400 -0.051 0.000 2.296 212 K HA 0.155 4.477 4.320 0.003 0.000 0.200 212 K C 1.005 177.601 176.600 -0.006 0.000 1.048 212 K CA 0.492 56.770 56.287 -0.014 0.000 0.966 212 K CB -0.130 32.377 32.500 0.012 0.000 0.754 212 K HN 0.681 nan 8.250 nan 0.000 0.466 213 G N 2.749 111.539 108.800 -0.016 0.000 2.246 213 G HA2 -0.195 3.767 3.960 0.003 0.000 0.273 213 G HA3 -0.195 3.767 3.960 0.003 0.000 0.273 213 G C -0.882 174.040 174.900 0.036 0.000 1.055 213 G CA 0.293 45.394 45.100 0.000 0.000 0.851 213 G HN 0.259 nan 8.290 nan 0.000 0.500 214 D N -1.418 119.014 120.400 0.053 0.000 2.819 214 D HA 0.363 5.005 4.640 0.003 0.000 0.232 214 D C -0.500 175.884 176.300 0.140 0.000 1.160 214 D CA -0.644 53.413 54.000 0.096 0.000 0.858 214 D CB 1.154 42.003 40.800 0.082 0.000 1.610 214 D HN 0.126 nan 8.370 nan 0.000 0.481 215 Y N 1.753 122.076 120.300 0.039 0.000 2.480 215 Y HA 0.200 4.751 4.550 0.003 0.000 0.341 215 Y C 1.212 177.137 175.900 0.043 0.000 1.031 215 Y CA 0.244 58.369 58.100 0.042 0.000 1.295 215 Y CB 0.544 39.024 38.460 0.034 0.000 1.162 215 Y HN 0.198 nan 8.280 nan 0.000 0.523 216 V N 1.230 121.067 119.914 -0.129 0.000 3.645 216 V HA 0.389 4.511 4.120 0.003 0.000 0.275 216 V C -0.336 175.683 176.094 -0.124 0.000 1.356 216 V CA 0.442 62.710 62.300 -0.054 0.000 1.051 216 V CB 0.467 32.294 31.823 0.008 0.000 0.828 216 V HN 0.625 nan 8.190 nan 0.000 0.441 217 E N -0.030 119.985 120.200 -0.309 0.000 2.363 217 E HA 0.437 4.789 4.350 0.003 0.000 0.281 217 E C -2.122 174.313 176.600 -0.274 0.000 0.953 217 E CA -0.340 55.931 56.400 -0.215 0.000 0.778 217 E CB 2.004 31.595 29.700 -0.181 0.000 1.220 217 E HN 0.211 nan 8.360 nan 0.000 0.431 218 D N 3.588 123.952 120.400 -0.061 0.000 2.469 218 D HA 0.273 4.915 4.640 0.003 0.000 0.251 218 D C -0.942 175.378 176.300 0.034 0.000 1.173 218 D CA -0.423 53.602 54.000 0.040 0.000 0.882 218 D CB 1.626 42.535 40.800 0.182 0.000 1.129 218 D HN 0.264 nan 8.370 nan 0.000 0.549 219 V N 4.504 124.439 119.914 0.034 0.000 2.276 219 V HA 0.050 4.172 4.120 0.003 0.000 0.249 219 V C 1.871 177.998 176.094 0.054 0.000 1.160 219 V CA -0.021 62.305 62.300 0.042 0.000 1.042 219 V CB 0.006 31.876 31.823 0.078 0.000 1.224 219 V HN 0.622 nan 8.190 nan 0.000 0.496 220 T N 0.351 114.932 114.554 0.045 0.000 3.035 220 T HA -0.081 4.271 4.350 0.003 0.000 0.268 220 T C 1.917 176.640 174.700 0.038 0.000 1.109 220 T CA 0.946 63.074 62.100 0.048 0.000 1.119 220 T CB 0.017 68.910 68.868 0.041 0.000 0.900 220 T HN 0.620 nan 8.240 nan 0.000 0.503 221 A N 1.579 124.415 122.820 0.027 0.000 2.076 221 A HA 0.361 4.683 4.320 0.003 0.000 0.220 221 A C 2.441 180.041 177.584 0.027 0.000 1.160 221 A CA 1.269 53.315 52.037 0.016 0.000 0.653 221 A CB -0.952 18.046 19.000 -0.003 0.000 0.801 221 A HN 0.718 nan 8.150 nan 0.000 0.455 222 A N -0.664 122.185 122.820 0.049 0.000 2.302 222 A HA 0.606 4.927 4.320 0.003 0.000 0.219 222 A C 1.131 178.764 177.584 0.082 0.000 1.243 222 A CA 0.470 52.548 52.037 0.069 0.000 0.856 222 A CB -0.962 18.096 19.000 0.097 0.000 0.893 222 A HN 0.966 nan 8.150 nan 0.000 0.491 223 A N -0.797 122.063 122.820 0.067 0.000 2.540 223 A HA 0.425 4.747 4.320 0.003 0.000 0.239 223 A C 1.645 179.268 177.584 0.065 0.000 1.061 223 A CA 0.682 52.762 52.037 0.071 0.000 0.758 223 A CB -0.581 18.450 19.000 0.050 0.000 0.991 223 A HN 1.970 nan 8.150 nan 0.000 0.502 224 G N 0.568 109.415 108.800 0.078 0.000 2.162 224 G HA2 -0.252 3.710 3.960 0.003 0.000 0.260 224 G HA3 -0.252 3.710 3.960 0.003 0.000 0.260 224 G C 0.330 175.280 174.900 0.082 0.000 0.976 224 G CA 0.374 45.508 45.100 0.056 0.000 0.655 224 G HN 1.182 nan 8.290 nan 0.000 0.533 225 c N -0.792 117.891 118.600 0.138 0.000 2.531 225 c HA 0.926 5.497 4.570 0.003 0.000 0.369 225 c C 0.113 174.410 174.090 0.345 0.000 1.258 225 c CA -0.870 55.563 56.329 0.175 0.000 1.876 225 c CB 1.690 44.273 42.510 0.123 0.000 2.256 225 c HN 0.514 nan 8.230 nan 0.000 0.510 226 W N 1.153 122.465 121.300 0.020 0.000 3.439 226 W HA 0.476 5.138 4.660 0.002 0.000 0.323 226 W C -0.544 175.991 176.519 0.028 0.000 1.174 226 W CA 0.202 57.559 57.345 0.020 0.000 1.224 226 W CB 1.699 31.159 29.460 -0.000 0.000 1.348 226 W HN 1.214 nan 8.180 nan 0.000 0.498 227 S N 1.852 117.288 115.700 -0.440 0.000 3.461 227 S HA -0.166 4.305 4.470 0.003 0.000 0.820 227 S C -1.870 172.658 174.600 -0.120 0.000 1.142 227 S CA -0.279 57.713 58.200 -0.347 0.000 1.078 227 S CB -1.094 61.988 63.200 -0.196 0.000 0.674 227 S HN 0.880 nan 8.310 nan 0.000 0.333 228 V N 2.302 122.155 119.914 -0.102 0.000 2.444 228 V HA 0.684 4.805 4.120 0.003 0.000 0.294 228 V C -0.079 176.022 176.094 0.012 0.000 1.022 228 V CA -0.500 61.758 62.300 -0.070 0.000 0.850 228 V CB 1.337 33.011 31.823 -0.249 0.000 0.992 228 V HN 0.786 nan 8.190 nan 0.000 0.426 229 I N 7.320 127.944 120.570 0.090 0.000 2.405 229 I HA 0.402 4.574 4.170 0.003 0.000 0.280 229 I C -2.501 173.648 176.117 0.053 0.000 1.027 229 I CA -1.776 59.577 61.300 0.088 0.000 1.161 229 I CB 1.785 39.876 38.000 0.152 0.000 1.300 229 I HN 0.430 nan 8.210 nan 0.000 0.463 230 P HA 0.111 nan 4.420 nan 0.000 0.271 230 P C -0.971 176.291 177.300 -0.063 0.000 1.216 230 P CA -0.363 62.758 63.100 0.036 0.000 0.776 230 P CB 0.451 32.170 31.700 0.033 0.000 0.881 231 Q N 4.146 123.868 119.800 -0.130 0.000 2.349 231 Q HA 0.156 4.498 4.340 0.003 0.000 0.254 231 Q C -1.657 174.397 176.000 0.089 0.000 0.980 231 Q CA -1.543 54.130 55.803 -0.216 0.000 0.924 231 Q CB 0.657 29.183 28.738 -0.354 0.000 1.209 231 Q HN 0.355 nan 8.270 nan 0.000 0.445 232 P HA -0.121 nan 4.420 nan 0.000 0.234 232 P C 0.363 177.752 177.300 0.149 0.000 1.167 232 P CA 0.902 64.096 63.100 0.157 0.000 0.763 232 P CB 0.243 32.033 31.700 0.150 0.000 0.835 233 N N -0.974 117.852 118.700 0.210 0.000 2.270 233 N HA 0.032 4.774 4.740 0.003 0.000 0.198 233 N C 0.243 175.824 175.510 0.117 0.000 1.117 233 N CA 0.095 53.233 53.050 0.148 0.000 0.845 233 N CB 0.152 38.730 38.487 0.153 0.000 0.980 233 N HN 0.068 nan 8.380 nan 0.000 0.486 234 R N 0.021 120.585 120.500 0.107 0.000 2.725 234 R HA 0.343 4.685 4.340 0.003 0.000 0.277 234 R C -1.946 174.393 176.300 0.065 0.000 0.987 234 R CA -1.577 54.566 56.100 0.072 0.000 0.901 234 R CB 2.261 32.595 30.300 0.056 0.000 1.207 234 R HN -0.103 nan 8.270 nan 0.000 0.463 235 P HA -0.062 nan 4.420 nan 0.000 0.220 235 P C -0.018 177.340 177.300 0.098 0.000 1.152 235 P CA 1.155 64.299 63.100 0.073 0.000 0.812 235 P CB 0.457 32.199 31.700 0.069 0.000 0.792 236 R N -0.898 119.654 120.500 0.086 0.000 2.635 236 R HA 0.367 4.709 4.340 0.003 0.000 0.393 236 R C -0.466 175.872 176.300 0.063 0.000 1.070 236 R CA -0.044 56.123 56.100 0.111 0.000 1.118 236 R CB 0.816 31.175 30.300 0.099 0.000 1.341 236 R HN -0.034 nan 8.270 nan 0.000 0.628 237 S N 0.986 116.716 115.700 0.049 0.000 2.536 237 S HA 0.774 5.246 4.470 0.003 0.000 0.298 237 S C -0.867 173.745 174.600 0.021 0.000 1.083 237 S CA -0.654 57.507 58.200 -0.066 0.000 0.995 237 S CB 1.391 64.532 63.200 -0.097 0.000 1.058 237 S HN 0.323 nan 8.310 nan 0.000 0.488 238 F N -0.678 119.201 119.950 -0.119 0.000 2.686 238 F HA 0.784 5.313 4.527 0.003 0.000 0.311 238 F C -1.317 174.406 175.800 -0.129 0.000 1.128 238 F CA -1.344 56.575 58.000 -0.136 0.000 0.946 238 F CB 1.024 39.968 39.000 -0.094 0.000 1.336 238 F HN 0.380 nan 8.300 nan 0.000 0.457 239 M N 1.334 120.998 119.600 0.106 0.000 2.662 239 M HA 0.673 5.155 4.480 0.003 0.000 0.310 239 M C -0.857 175.544 176.300 0.168 0.000 1.204 239 M CA -0.777 54.547 55.300 0.042 0.000 0.891 239 M CB 2.579 35.169 32.600 -0.018 0.000 1.732 239 M HN 0.849 nan 8.290 nan 0.000 0.467 240 T N 1.093 115.713 114.554 0.111 0.000 2.900 240 T HA 0.694 5.046 4.350 0.003 0.000 0.303 240 T C -1.408 173.333 174.700 0.068 0.000 1.142 240 T CA -0.624 61.541 62.100 0.108 0.000 1.007 240 T CB 1.114 70.061 68.868 0.131 0.000 1.156 240 T HN 0.541 nan 8.240 nan 0.000 0.490 241 I N 3.264 123.877 120.570 0.070 0.000 2.342 241 I HA 0.392 4.564 4.170 0.003 0.000 0.291 241 I C 0.264 176.434 176.117 0.087 0.000 1.010 241 I CA -0.594 60.738 61.300 0.054 0.000 1.308 241 I CB 0.762 38.778 38.000 0.026 0.000 1.400 241 I HN 0.570 nan 8.210 nan 0.000 0.488 242 c N 3.538 122.164 118.600 0.045 0.000 2.401 242 c HA 0.418 4.990 4.570 0.003 0.000 0.356 242 c C 1.857 175.928 174.090 -0.031 0.000 1.192 242 c CA -0.496 55.845 56.329 0.019 0.000 2.028 242 c CB 1.322 43.828 42.510 -0.007 0.000 2.344 242 c HN 0.994 nan 8.230 nan 0.000 0.525 243 G N 0.649 109.426 108.800 -0.038 0.000 2.559 243 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 243 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 243 G C 0.892 175.703 174.900 -0.149 0.000 1.126 243 G CA 1.180 46.231 45.100 -0.080 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.632 119.674 120.400 -0.156 0.000 2.340 244 D HA 0.167 4.809 4.640 0.003 0.000 0.220 244 D C 1.697 177.795 176.300 -0.336 0.000 1.039 244 D CA 0.575 54.458 54.000 -0.196 0.000 0.866 244 D CB -0.527 40.193 40.800 -0.132 0.000 0.913 244 D HN 0.422 nan 8.370 nan 0.000 0.523 245 G N -0.836 107.663 108.800 -0.501 0.000 2.159 245 G HA2 -0.137 3.825 3.960 0.003 0.000 0.256 245 G HA3 -0.137 3.825 3.960 0.003 0.000 0.256 245 G C 0.544 175.108 174.900 -0.559 0.000 0.977 245 G CA 0.130 44.612 45.100 -1.031 0.000 0.652 245 G HN 0.832 nan 8.290 nan 0.000 0.531 246 G N -1.116 107.533 108.800 -0.252 0.000 2.820 246 G HA2 0.771 4.732 3.960 0.003 0.000 0.291 246 G HA3 0.771 4.732 3.960 0.003 0.000 0.291 246 G C -0.451 174.426 174.900 -0.038 0.000 1.323 246 G CA -1.117 43.920 45.100 -0.104 0.000 1.055 246 G HN 0.655 nan 8.290 nan 0.000 0.520 247 L N -0.115 121.103 121.223 -0.009 0.000 2.346 247 L HA 0.505 4.847 4.340 0.003 0.000 0.276 247 L C -0.866 176.000 176.870 -0.005 0.000 1.006 247 L CA -0.878 53.965 54.840 0.005 0.000 0.817 247 L CB 2.017 44.095 42.059 0.032 0.000 1.272 247 L HN 0.337 nan 8.230 nan 0.000 0.421 248 L N 2.113 123.332 121.223 -0.008 0.000 2.282 248 L HA 0.536 4.878 4.340 0.003 0.000 0.288 248 L C -0.248 176.580 176.870 -0.070 0.000 1.033 248 L CA 0.427 55.248 54.840 -0.032 0.000 0.807 248 L CB 1.668 43.715 42.059 -0.018 0.000 1.209 248 L HN 0.493 nan 8.230 nan 0.000 0.423 249 T N 6.431 120.917 114.554 -0.112 0.000 2.795 249 T HA 0.590 4.942 4.350 0.003 0.000 0.282 249 T C -0.328 174.195 174.700 -0.295 0.000 0.980 249 T CA -0.258 61.722 62.100 -0.201 0.000 1.012 249 T CB 0.813 69.596 68.868 -0.141 0.000 0.936 249 T HN 0.327 nan 8.240 nan 0.000 0.457 250 I N 4.077 124.313 120.570 -0.558 0.000 2.406 250 I HA 0.372 4.543 4.170 0.003 0.000 0.290 250 I C -0.298 175.453 176.117 -0.610 0.000 0.999 250 I CA -0.902 60.016 61.300 -0.637 0.000 1.124 250 I CB 1.719 39.127 38.000 -0.986 0.000 1.289 250 I HN 0.543 nan 8.210 nan 0.000 0.441 251 N N 7.517 126.013 118.700 -0.340 0.000 2.446 251 N HA 0.474 5.215 4.740 0.003 0.000 0.265 251 N C -0.609 174.790 175.510 -0.184 0.000 0.975 251 N CA -0.490 52.423 53.050 -0.228 0.000 0.928 251 N CB 2.487 40.889 38.487 -0.141 0.000 1.160 251 N HN 0.432 nan 8.380 nan 0.000 0.495 252 L N 0.926 122.053 121.223 -0.159 0.000 2.350 252 L HA 0.460 4.802 4.340 0.003 0.000 0.275 252 L C 1.563 178.347 176.870 -0.144 0.000 1.099 252 L CA -0.703 54.030 54.840 -0.179 0.000 0.808 252 L CB 0.813 42.713 42.059 -0.265 0.000 1.149 252 L HN 0.445 nan 8.230 nan 0.000 0.442 253 G N 0.887 109.600 108.800 -0.145 0.000 2.621 253 G HA2 0.119 4.081 3.960 0.003 0.000 0.271 253 G HA3 0.119 4.081 3.960 0.003 0.000 0.271 253 G C 0.417 175.280 174.900 -0.061 0.000 1.236 253 G CA -0.390 44.661 45.100 -0.082 0.000 0.958 253 G HN 0.819 nan 8.290 nan 0.000 0.512 254 E N -0.281 119.939 120.200 0.033 0.000 2.478 254 E HA -0.074 4.278 4.350 0.003 0.000 0.198 254 E C 0.965 177.694 176.600 0.216 0.000 1.046 254 E CA 0.822 57.311 56.400 0.148 0.000 0.870 254 E CB 0.219 29.983 29.700 0.108 0.000 0.818 254 E HN 0.605 nan 8.360 nan 0.000 0.527 255 D N -0.998 119.452 120.400 0.084 0.000 2.349 255 D HA 0.053 4.694 4.640 0.003 0.000 0.214 255 D C 1.332 177.617 176.300 -0.025 0.000 1.063 255 D CA 0.563 54.620 54.000 0.095 0.000 0.847 255 D CB 0.255 41.075 40.800 0.032 0.000 0.933 255 D HN 0.132 nan 8.370 nan 0.000 0.513 256 G N 0.239 108.774 108.800 -0.441 0.000 2.179 256 G HA2 -0.322 3.639 3.960 0.003 0.000 0.260 256 G HA3 -0.322 3.639 3.960 0.003 0.000 0.260 256 G C 0.234 174.871 174.900 -0.439 0.000 0.977 256 G CA 0.296 44.831 45.100 -0.941 0.000 0.641 256 G HN 0.464 nan 8.290 nan 0.000 0.533 257 K N 0.257 120.511 120.400 -0.244 0.000 2.118 257 K HA 0.538 4.860 4.320 0.003 0.000 0.264 257 K C 0.731 177.242 176.600 -0.148 0.000 1.000 257 K CA -0.711 55.483 56.287 -0.154 0.000 0.929 257 K CB 1.863 34.310 32.500 -0.089 0.000 1.021 257 K HN 0.021 nan 8.250 nan 0.000 0.463 258 V N 2.746 122.592 119.914 -0.113 0.000 2.509 258 V HA -0.085 4.037 4.120 0.003 0.000 0.297 258 V C 1.039 177.077 176.094 -0.094 0.000 1.014 258 V CA 0.638 62.873 62.300 -0.109 0.000 1.127 258 V CB 0.526 32.297 31.823 -0.087 0.000 0.925 258 V HN 1.009 nan 8.190 nan 0.000 0.480 259 A N 4.351 127.110 122.820 -0.102 0.000 2.014 259 A HA 0.418 4.740 4.320 0.003 0.000 0.210 259 A C 0.957 178.500 177.584 -0.070 0.000 1.188 259 A CA 0.850 52.841 52.037 -0.076 0.000 0.731 259 A CB 0.174 19.131 19.000 -0.071 0.000 0.858 259 A HN 1.079 nan 8.150 nan 0.000 0.464 260 S N -1.539 114.109 115.700 -0.088 0.000 2.615 260 S HA 0.561 5.033 4.470 0.003 0.000 0.268 260 S C -1.178 173.357 174.600 -0.108 0.000 1.146 260 S CA -0.320 57.831 58.200 -0.081 0.000 0.818 260 S CB 0.833 63.995 63.200 -0.064 0.000 1.111 260 S HN 0.898 nan 8.310 nan 0.000 0.465 261 Q N -0.360 119.384 119.800 -0.092 0.000 2.534 261 Q HA 0.815 5.157 4.340 0.003 0.000 0.290 261 Q C -1.548 174.406 176.000 -0.076 0.000 0.991 261 Q CA -0.960 54.779 55.803 -0.107 0.000 0.783 261 Q CB 1.793 30.471 28.738 -0.101 0.000 1.470 261 Q HN 1.432 nan 8.270 nan 0.000 0.406 262 S N 0.382 116.037 115.700 -0.076 0.000 2.547 262 S HA 0.727 5.199 4.470 0.003 0.000 0.270 262 S C -1.269 173.305 174.600 -0.043 0.000 1.150 262 S CA -1.113 57.058 58.200 -0.049 0.000 0.850 262 S CB 1.984 65.163 63.200 -0.036 0.000 1.118 262 S HN 0.595 nan 8.310 nan 0.000 0.461 263 R N 1.649 122.132 120.500 -0.028 0.000 2.494 263 R HA 0.638 4.980 4.340 0.003 0.000 0.305 263 R C 0.243 176.537 176.300 -0.011 0.000 0.959 263 R CA -0.503 55.584 56.100 -0.023 0.000 0.864 263 R CB 1.832 32.116 30.300 -0.026 0.000 1.159 263 R HN 0.995 nan 8.270 nan 0.000 0.446 264 S N 1.660 117.359 115.700 -0.003 0.000 2.624 264 S HA 0.307 4.779 4.470 0.003 0.000 0.263 264 S C 0.238 174.837 174.600 -0.002 0.000 1.287 264 S CA -0.618 57.589 58.200 0.012 0.000 0.990 264 S CB 1.175 64.396 63.200 0.035 0.000 0.950 264 S HN 0.368 nan 8.310 nan 0.000 0.561 265 K N 0.497 120.902 120.400 0.009 0.000 2.286 265 K HA 0.061 4.383 4.320 0.003 0.000 0.256 265 K C 0.466 177.056 176.600 -0.017 0.000 0.999 265 K CA -0.226 56.060 56.287 -0.002 0.000 0.908 265 K CB 0.160 32.669 32.500 0.015 0.000 0.981 265 K HN 0.667 nan 8.250 nan 0.000 0.500 266 Q N 1.935 121.708 119.800 -0.044 0.000 2.274 266 Q HA -0.096 4.246 4.340 0.003 0.000 0.280 266 Q C 0.522 176.496 176.000 -0.043 0.000 1.047 266 Q CA 0.257 56.002 55.803 -0.097 0.000 0.907 266 Q CB 0.664 29.324 28.738 -0.130 0.000 1.171 266 Q HN 0.597 nan 8.270 nan 0.000 0.381 267 M N 5.100 124.667 119.600 -0.055 0.000 2.412 267 M HA 0.153 4.634 4.480 0.003 0.000 0.263 267 M C -0.573 175.745 176.300 0.030 0.000 1.122 267 M CA 0.718 56.064 55.300 0.077 0.000 1.179 267 M CB 0.554 33.244 32.600 0.150 0.000 1.335 267 M HN 0.600 nan 8.290 nan 0.000 0.465 268 F N -1.523 118.226 119.950 -0.334 0.000 2.599 268 F HA 0.608 5.136 4.527 0.003 0.000 0.311 268 F C -0.598 175.042 175.800 -0.267 0.000 1.076 268 F CA -1.340 56.340 58.000 -0.532 0.000 0.937 268 F CB 1.011 39.398 39.000 -1.022 0.000 1.282 268 F HN -0.242 nan 8.300 nan 0.000 0.460 269 S N 1.867 117.486 115.700 -0.134 0.000 2.455 269 S HA 0.253 4.725 4.470 0.003 0.000 0.278 269 S C 0.809 175.342 174.600 -0.111 0.000 1.216 269 S CA -0.543 57.562 58.200 -0.159 0.000 1.055 269 S CB 0.735 63.919 63.200 -0.026 0.000 0.939 269 S HN 0.639 nan 8.310 nan 0.000 0.494 270 V N 6.548 126.285 119.914 -0.296 0.000 2.332 270 V HA -0.118 4.003 4.120 0.003 0.000 0.248 270 V C 2.442 178.489 176.094 -0.078 0.000 1.055 270 V CA 1.564 63.776 62.300 -0.146 0.000 1.038 270 V CB -0.443 31.246 31.823 -0.224 0.000 0.651 270 V HN 0.726 nan 8.190 nan 0.000 0.450 271 K N -0.361 119.989 120.400 -0.084 0.000 2.116 271 K HA -0.063 4.259 4.320 0.003 0.000 0.203 271 K C 1.673 178.263 176.600 -0.017 0.000 1.052 271 K CA 1.199 57.449 56.287 -0.061 0.000 0.952 271 K CB -0.299 32.168 32.500 -0.056 0.000 0.729 271 K HN 0.457 nan 8.250 nan 0.000 0.446 272 D N -0.095 120.314 120.400 0.014 0.000 2.338 272 D HA -0.031 4.611 4.640 0.003 0.000 0.208 272 D C -0.114 176.290 176.300 0.173 0.000 0.997 272 D CA 0.655 54.690 54.000 0.058 0.000 0.880 272 D CB 0.414 41.230 40.800 0.027 0.000 0.980 272 D HN 0.034 nan 8.370 nan 0.000 0.509 273 D N 0.174 120.681 120.400 0.178 0.000 3.118 273 D HA 0.132 4.774 4.640 0.003 0.000 0.286 273 D C -2.719 173.633 176.300 0.086 0.000 1.255 273 D CA -1.598 52.563 54.000 0.267 0.000 0.748 273 D CB 1.088 42.093 40.800 0.342 0.000 1.332 273 D HN -0.116 nan 8.370 nan 0.000 0.575 274 P HA 0.137 nan 4.420 nan 0.000 0.268 274 P C 0.386 177.389 177.300 -0.496 0.000 1.204 274 P CA -0.186 62.692 63.100 -0.371 0.000 0.768 274 P CB 0.652 31.866 31.700 -0.809 0.000 0.842 275 I N -0.573 119.556 120.570 -0.735 0.000 2.499 275 I HA 0.416 4.588 4.170 0.003 0.000 0.296 275 I C 0.163 176.136 176.117 -0.240 0.000 0.992 275 I CA -1.072 59.944 61.300 -0.474 0.000 1.297 275 I CB 0.215 37.768 38.000 -0.745 0.000 1.410 275 I HN 0.009 nan 8.210 nan 0.000 0.507 276 F N 3.991 123.960 119.950 0.032 0.000 2.563 276 F HA 0.148 4.677 4.527 0.003 0.000 0.363 276 F C 1.605 177.461 175.800 0.093 0.000 1.123 276 F CA -0.151 57.908 58.000 0.099 0.000 1.307 276 F CB 0.587 39.660 39.000 0.121 0.000 1.115 276 F HN 0.537 nan 8.300 nan 0.000 0.592 277 I N 0.378 121.090 120.570 0.236 0.000 2.761 277 I HA 0.141 4.313 4.170 0.003 0.000 0.261 277 I C 1.086 177.411 176.117 0.346 0.000 1.198 277 I CA 0.192 61.613 61.300 0.203 0.000 1.482 277 I CB -0.637 37.414 38.000 0.085 0.000 1.100 277 I HN 0.443 nan 8.210 nan 0.000 0.445 278 A N 4.446 127.474 122.820 0.346 0.000 2.484 278 A HA 0.384 4.706 4.320 0.003 0.000 0.268 278 A C -2.230 175.469 177.584 0.191 0.000 1.114 278 A CA -1.025 51.182 52.037 0.283 0.000 0.780 278 A CB -0.735 18.427 19.000 0.271 0.000 1.061 278 A HN 0.272 nan 8.150 nan 0.000 0.505 279 P HA 0.385 nan 4.420 nan 0.000 0.282 279 P C -0.618 176.597 177.300 -0.141 0.000 1.249 279 P CA -0.295 62.643 63.100 -0.270 0.000 0.806 279 P CB 1.534 33.113 31.700 -0.202 0.000 0.984 280 A N 3.780 126.490 122.820 -0.183 0.000 2.478 280 A HA 0.383 4.704 4.320 0.003 0.000 0.327 280 A C -0.430 177.169 177.584 0.024 0.000 1.431 280 A CA -0.445 51.585 52.037 -0.012 0.000 1.014 280 A CB -0.721 18.314 19.000 0.057 0.000 1.143 280 A HN 0.510 nan 8.150 nan 0.000 0.532 281 L N 2.627 123.873 121.223 0.037 0.000 2.272 281 L HA 0.503 4.845 4.340 0.003 0.000 0.289 281 L C -0.330 176.591 176.870 0.085 0.000 1.032 281 L CA -0.038 54.837 54.840 0.060 0.000 0.810 281 L CB 1.036 43.140 42.059 0.075 0.000 1.205 281 L HN 0.672 nan 8.230 nan 0.000 0.422 282 D N 2.288 122.733 120.400 0.074 0.000 2.549 282 D HA 0.198 4.840 4.640 0.003 0.000 0.270 282 D C 0.685 177.012 176.300 0.044 0.000 1.181 282 D CA -0.372 53.652 54.000 0.040 0.000 1.070 282 D CB 1.563 42.367 40.800 0.008 0.000 1.154 282 D HN 0.542 nan 8.370 nan 0.000 0.602 283 K N -0.699 119.702 120.400 0.000 0.000 2.148 283 K HA -0.123 4.198 4.320 0.003 0.000 0.204 283 K C 0.410 176.996 176.600 -0.024 0.000 1.050 283 K CA 1.611 57.913 56.287 0.025 0.000 0.942 283 K CB 0.208 32.709 32.500 0.002 0.000 0.724 283 K HN 0.393 nan 8.250 nan 0.000 0.446 284 D N -0.818 119.400 120.400 -0.304 0.000 2.556 284 D HA 0.032 4.673 4.640 0.003 0.000 0.237 284 D C -0.587 174.871 176.300 -1.404 0.000 1.296 284 D CA -0.331 53.228 54.000 -0.735 0.000 0.807 284 D CB 0.189 40.787 40.800 -0.337 0.000 1.084 284 D HN 0.234 nan 8.370 nan 0.000 0.510 285 K N -1.012 118.756 120.400 -1.053 0.000 2.579 285 K HA 0.802 5.124 4.320 0.003 0.000 0.284 285 K C -1.751 174.697 176.600 -0.253 0.000 0.990 285 K CA -1.181 54.666 56.287 -0.733 0.000 0.880 285 K CB 1.919 34.165 32.500 -0.424 0.000 1.488 285 K HN -0.031 nan 8.250 nan 0.000 0.425 286 A N 1.475 124.221 122.820 -0.124 0.000 2.414 286 A HA 0.604 4.925 4.320 0.003 0.000 0.306 286 A C -1.379 175.921 177.584 -0.474 0.000 1.054 286 A CA -0.794 51.122 52.037 -0.203 0.000 0.724 286 A CB 0.953 19.948 19.000 -0.007 0.000 1.267 286 A HN 0.734 nan 8.150 nan 0.000 0.418 287 H N 0.533 119.460 119.070 -0.239 0.000 2.529 287 H HA 0.665 5.223 4.556 0.003 0.000 0.348 287 H C -1.591 173.460 175.328 -0.462 0.000 1.152 287 H CA -0.221 55.733 56.048 -0.157 0.000 1.202 287 H CB 1.636 31.392 29.762 -0.011 0.000 1.562 287 H HN 0.533 nan 8.280 nan 0.000 0.515 288 F N 0.570 120.636 119.950 0.194 0.000 2.565 288 F HA 0.310 4.839 4.527 0.003 0.000 0.313 288 F C 0.212 176.070 175.800 0.096 0.000 1.091 288 F CA -1.110 56.965 58.000 0.125 0.000 0.915 288 F CB 1.956 41.004 39.000 0.079 0.000 1.208 288 F HN 0.277 nan 8.300 nan 0.000 0.453 289 V N -0.211 119.848 119.914 0.242 0.000 2.732 289 V HA 0.898 5.020 4.120 0.003 0.000 0.310 289 V C -0.190 176.108 176.094 0.340 0.000 1.053 289 V CA -0.642 61.754 62.300 0.161 0.000 0.957 289 V CB 1.395 33.213 31.823 -0.008 0.000 1.018 289 V HN 0.847 nan 8.190 nan 0.000 0.452 290 S N 1.995 117.872 115.700 0.296 0.000 2.704 290 S HA 0.497 4.969 4.470 0.003 0.000 0.305 290 S C 0.518 175.330 174.600 0.352 0.000 1.107 290 S CA -0.613 57.767 58.200 0.300 0.000 0.993 290 S CB 1.081 64.449 63.200 0.279 0.000 1.110 290 S HN 0.713 nan 8.310 nan 0.000 0.534 291 Y N -0.458 119.731 120.300 -0.185 0.000 2.384 291 Y HA -0.143 4.409 4.550 0.003 0.000 0.289 291 Y C 0.920 176.576 175.900 -0.408 0.000 1.152 291 Y CA 1.199 59.060 58.100 -0.399 0.000 1.258 291 Y CB -0.203 37.742 38.460 -0.858 0.000 0.979 291 Y HN 0.714 nan 8.280 nan 0.000 0.549 292 Y N -1.220 119.205 120.300 0.208 0.000 2.555 292 Y HA 0.334 4.886 4.550 0.003 0.000 0.259 292 Y C 1.403 177.352 175.900 0.082 0.000 1.179 292 Y CA 0.047 58.217 58.100 0.117 0.000 1.230 292 Y CB 0.857 39.376 38.460 0.099 0.000 1.146 292 Y HN 0.070 nan 8.280 nan 0.000 0.526 293 G N 0.627 109.522 108.800 0.158 0.000 2.132 293 G HA2 -0.254 3.707 3.960 0.003 0.000 0.228 293 G HA3 -0.254 3.707 3.960 0.003 0.000 0.228 293 G C -0.307 174.600 174.900 0.012 0.000 1.000 293 G CA -0.343 44.792 45.100 0.060 0.000 0.693 293 G HN 0.284 nan 8.290 nan 0.000 0.515 294 N N -0.835 117.883 118.700 0.030 0.000 2.482 294 N HA 0.677 5.419 4.740 0.003 0.000 0.279 294 N C -0.108 175.235 175.510 -0.277 0.000 1.182 294 N CA -0.262 52.710 53.050 -0.131 0.000 0.969 294 N CB 1.993 40.441 38.487 -0.064 0.000 1.201 294 N HN 0.138 nan 8.380 nan 0.000 0.523 295 V N 1.702 121.227 119.914 -0.648 0.000 2.487 295 V HA 0.411 4.533 4.120 0.003 0.000 0.298 295 V C -1.101 174.624 176.094 -0.615 0.000 1.028 295 V CA -0.683 61.197 62.300 -0.699 0.000 0.860 295 V CB 0.695 31.610 31.823 -1.514 0.000 0.991 295 V HN 0.490 nan 8.190 nan 0.000 0.427 296 Y N 1.358 121.664 120.300 0.011 0.000 2.487 296 Y HA 0.736 5.288 4.550 0.003 0.000 0.337 296 Y C 0.584 176.664 175.900 0.300 0.000 1.076 296 Y CA -0.508 57.695 58.100 0.172 0.000 1.115 296 Y CB 2.434 41.003 38.460 0.182 0.000 1.235 296 Y HN 0.592 nan 8.280 nan 0.000 0.468 297 S N 0.858 116.817 115.700 0.432 0.000 2.548 297 S HA 0.859 5.330 4.470 0.003 0.000 0.286 297 S C -1.274 173.497 174.600 0.285 0.000 1.098 297 S CA -0.904 57.487 58.200 0.319 0.000 0.930 297 S CB 1.789 65.162 63.200 0.287 0.000 1.070 297 S HN 0.714 nan 8.310 nan 0.000 0.480 298 A N 1.896 124.858 122.820 0.236 0.000 2.332 298 A HA 0.602 4.924 4.320 0.003 0.000 0.300 298 A C -1.156 176.530 177.584 0.171 0.000 1.153 298 A CA -0.598 51.598 52.037 0.264 0.000 0.764 298 A CB 0.642 19.882 19.000 0.401 0.000 1.174 298 A HN 0.685 nan 8.150 nan 0.000 0.467 299 D N 2.995 123.457 120.400 0.103 0.000 2.317 299 D HA 0.415 5.056 4.640 0.003 0.000 0.234 299 D C -0.540 175.790 176.300 0.051 0.000 1.112 299 D CA -0.216 53.763 54.000 -0.035 0.000 0.840 299 D CB 0.522 41.308 40.800 -0.023 0.000 1.078 299 D HN 0.418 nan 8.370 nan 0.000 0.486 300 F N 1.594 121.558 119.950 0.024 0.000 2.908 300 F HA 0.222 4.751 4.527 0.003 0.000 0.328 300 F C 1.568 177.378 175.800 0.015 0.000 1.211 300 F CA -0.725 57.289 58.000 0.022 0.000 1.291 300 F CB -0.323 38.693 39.000 0.027 0.000 0.962 300 F HN 0.152 nan 8.300 nan 0.000 0.505 301 S N -0.482 115.178 115.700 -0.068 0.000 2.399 301 S HA 0.155 4.626 4.470 0.003 0.000 0.231 301 S C 1.215 175.836 174.600 0.035 0.000 1.022 301 S CA 0.559 58.738 58.200 -0.035 0.000 0.983 301 S CB -0.711 62.452 63.200 -0.062 0.000 0.803 301 S HN 0.549 nan 8.310 nan 0.000 0.480 302 G N 0.271 109.103 108.800 0.053 0.000 2.552 302 G HA2 0.451 4.412 3.960 0.003 0.000 0.318 302 G HA3 0.451 4.412 3.960 0.003 0.000 0.318 302 G C -0.287 174.656 174.900 0.073 0.000 1.240 302 G CA -0.359 44.773 45.100 0.054 0.000 1.002 302 G HN 0.079 nan 8.290 nan 0.000 0.493 303 D N -0.267 120.161 120.400 0.047 0.000 2.178 303 D HA -0.021 4.620 4.640 0.003 0.000 0.202 303 D C 0.487 176.808 176.300 0.034 0.000 0.974 303 D CA 0.954 54.975 54.000 0.035 0.000 0.841 303 D CB 0.284 41.093 40.800 0.015 0.000 0.953 303 D HN 0.259 nan 8.370 nan 0.000 0.478 304 E N 0.995 121.218 120.200 0.037 0.000 2.200 304 E HA 0.233 4.585 4.350 0.003 0.000 0.283 304 E C -0.170 176.471 176.600 0.067 0.000 1.015 304 E CA -0.506 55.918 56.400 0.038 0.000 0.819 304 E CB 2.195 31.912 29.700 0.028 0.000 1.081 304 E HN -0.156 nan 8.360 nan 0.000 0.397 305 V N 3.970 123.932 119.914 0.080 0.000 2.508 305 V HA 0.052 4.174 4.120 0.003 0.000 0.281 305 V C 0.590 176.743 176.094 0.099 0.000 1.041 305 V CA -0.040 62.333 62.300 0.123 0.000 1.016 305 V CB 0.225 32.130 31.823 0.137 0.000 0.984 305 V HN 0.420 nan 8.190 nan 0.000 0.478 306 K N 4.034 124.496 120.400 0.103 0.000 2.185 306 K HA 0.660 4.982 4.320 0.003 0.000 0.269 306 K C -0.604 176.066 176.600 0.116 0.000 0.987 306 K CA -0.568 55.772 56.287 0.089 0.000 0.865 306 K CB 1.974 34.515 32.500 0.068 0.000 1.090 306 K HN 0.626 nan 8.250 nan 0.000 0.450 307 V N -0.702 119.284 119.914 0.121 0.000 2.667 307 V HA 0.684 4.806 4.120 0.003 0.000 0.308 307 V C -0.861 175.337 176.094 0.173 0.000 1.048 307 V CA -0.717 61.681 62.300 0.164 0.000 0.928 307 V CB 1.616 33.535 31.823 0.160 0.000 1.004 307 V HN 0.946 nan 8.190 nan 0.000 0.444 308 D N 0.589 121.126 120.400 0.228 0.000 2.643 308 D HA 0.844 5.485 4.640 0.003 0.000 0.283 308 D C -0.140 176.330 176.300 0.284 0.000 1.242 308 D CA 0.097 54.231 54.000 0.224 0.000 0.863 308 D CB 1.324 42.231 40.800 0.178 0.000 1.382 308 D HN 1.910 nan 8.370 nan 0.000 0.444 309 G N -0.760 108.162 108.800 0.204 0.000 2.459 309 G HA2 0.328 4.290 3.960 0.003 0.000 0.685 309 G HA3 0.328 4.290 3.960 0.003 0.000 0.685 309 G C -3.164 171.748 174.900 0.020 0.000 1.303 309 G CA -0.645 44.468 45.100 0.022 0.000 0.907 309 G HN 0.653 nan 8.290 nan 0.000 0.632 310 P HA 0.618 nan 4.420 nan 0.000 0.290 310 P C -0.395 176.867 177.300 -0.063 0.000 1.283 310 P CA -0.691 62.110 63.100 -0.499 0.000 0.869 310 P CB 0.952 32.359 31.700 -0.489 0.000 1.100 311 W N 0.170 121.362 121.300 -0.180 0.000 2.639 311 W HA 0.603 5.265 4.660 0.003 0.000 0.347 311 W C -0.907 175.577 176.519 -0.058 0.000 1.067 311 W CA -1.151 56.145 57.345 -0.082 0.000 1.218 311 W CB 0.700 30.130 29.460 -0.049 0.000 1.393 311 W HN 0.270 nan 8.180 nan 0.000 0.557 312 S N 1.286 117.129 115.700 0.238 0.000 2.525 312 S HA 0.300 4.772 4.470 0.003 0.000 0.278 312 S C 0.977 175.698 174.600 0.201 0.000 1.234 312 S CA -0.661 57.605 58.200 0.111 0.000 1.058 312 S CB 0.854 64.133 63.200 0.132 0.000 0.983 312 S HN 0.523 nan 8.310 nan 0.000 0.495 313 L N 3.980 125.230 121.223 0.044 0.000 2.362 313 L HA 0.093 4.435 4.340 0.003 0.000 0.219 313 L C 0.125 177.185 176.870 0.315 0.000 1.134 313 L CA 0.698 55.645 54.840 0.179 0.000 0.807 313 L CB -0.390 41.730 42.059 0.102 0.000 0.927 313 L HN 0.490 nan 8.230 nan 0.000 0.447 314 L N 0.383 121.755 121.223 0.249 0.000 2.309 314 L HA 0.296 4.638 4.340 0.003 0.000 0.282 314 L C -0.129 176.832 176.870 0.152 0.000 1.036 314 L CA -0.835 54.157 54.840 0.254 0.000 0.806 314 L CB 1.156 43.354 42.059 0.233 0.000 1.220 314 L HN 0.118 nan 8.230 nan 0.000 0.429 315 N N -0.111 118.643 118.700 0.091 0.000 2.538 315 N HA 0.153 4.895 4.740 0.003 0.000 0.292 315 N C 0.195 175.746 175.510 0.067 0.000 1.262 315 N CA -0.646 52.433 53.050 0.048 0.000 0.976 315 N CB 0.511 38.989 38.487 -0.016 0.000 1.161 315 N HN 0.396 nan 8.380 nan 0.000 0.598 316 D N -1.029 119.400 120.400 0.048 0.000 2.144 316 D HA -0.117 4.525 4.640 0.003 0.000 0.199 316 D C 1.878 178.222 176.300 0.074 0.000 0.984 316 D CA 2.141 56.176 54.000 0.059 0.000 0.834 316 D CB -0.717 40.107 40.800 0.040 0.000 0.955 316 D HN 0.823 nan 8.370 nan 0.000 0.465 317 E N 1.707 121.941 120.200 0.057 0.000 2.077 317 E HA -0.203 4.149 4.350 0.003 0.000 0.193 317 E C 1.695 178.384 176.600 0.149 0.000 0.989 317 E CA 1.564 58.010 56.400 0.076 0.000 0.800 317 E CB -0.729 28.990 29.700 0.031 0.000 0.746 317 E HN 0.250 nan 8.360 nan 0.000 0.452 318 D N 0.334 120.820 120.400 0.142 0.000 2.123 318 D HA -0.128 4.514 4.640 0.003 0.000 0.196 318 D C 1.965 178.497 176.300 0.387 0.000 0.992 318 D CA 1.520 55.695 54.000 0.291 0.000 0.833 318 D CB -0.234 40.733 40.800 0.278 0.000 0.954 318 D HN 0.466 nan 8.370 nan 0.000 0.455 319 K N 0.717 121.261 120.400 0.240 0.000 2.097 319 K HA -0.031 4.291 4.320 0.003 0.000 0.206 319 K C 2.166 178.865 176.600 0.165 0.000 1.049 319 K CA 1.001 57.403 56.287 0.191 0.000 0.933 319 K CB -0.077 32.502 32.500 0.131 0.000 0.717 319 K HN 0.019 nan 8.250 nan 0.000 0.442 320 A N 1.716 124.629 122.820 0.156 0.000 1.978 320 A HA -0.174 4.147 4.320 0.003 0.000 0.220 320 A C 1.574 179.236 177.584 0.130 0.000 1.170 320 A CA 1.485 53.596 52.037 0.123 0.000 0.636 320 A CB -0.145 18.919 19.000 0.108 0.000 0.810 320 A HN 0.198 nan 8.150 nan 0.000 0.448 321 K N -0.746 119.775 120.400 0.202 0.000 2.397 321 K HA 0.107 4.429 4.320 0.003 0.000 0.202 321 K C -0.368 176.239 176.600 0.012 0.000 1.022 321 K CA -0.042 56.327 56.287 0.137 0.000 1.141 321 K CB 0.257 32.908 32.500 0.252 0.000 0.857 321 K HN 0.402 nan 8.250 nan 0.000 0.514 322 N N 0.468 119.227 118.700 0.098 0.000 2.754 322 N HA -0.163 4.579 4.740 0.003 0.000 0.248 322 N C -1.202 174.291 175.510 -0.028 0.000 1.093 322 N CA 0.763 53.836 53.050 0.039 0.000 0.699 322 N CB -1.344 37.136 38.487 -0.013 0.000 1.016 322 N HN 0.263 nan 8.380 nan 0.000 0.552 323 W N 0.556 121.863 121.300 0.012 0.000 2.210 323 W HA 0.339 5.001 4.660 0.003 0.000 0.330 323 W C 1.170 177.565 176.519 -0.206 0.000 1.334 323 W CA -0.068 57.219 57.345 -0.096 0.000 1.227 323 W CB 0.616 30.094 29.460 0.030 0.000 1.178 323 W HN 0.053 nan 8.180 nan 0.000 0.560 324 V N 1.511 121.299 119.914 -0.210 0.000 3.188 324 V HA 0.668 4.790 4.120 0.003 0.000 0.305 324 V C -2.844 173.010 176.094 -0.400 0.000 1.232 324 V CA -3.445 58.705 62.300 -0.249 0.000 1.043 324 V CB 1.750 33.450 31.823 -0.204 0.000 1.068 324 V HN 0.230 nan 8.190 nan 0.000 0.439 325 P HA 0.623 nan 4.420 nan 0.000 0.274 325 P C -0.149 177.100 177.300 -0.086 0.000 1.237 325 P CA 0.349 63.301 63.100 -0.247 0.000 0.793 325 P CB 1.051 32.558 31.700 -0.321 0.000 0.977 326 G N -0.678 108.114 108.800 -0.014 0.000 2.720 326 G HA2 0.660 4.622 3.960 0.003 0.000 0.295 326 G HA3 0.660 4.622 3.960 0.003 0.000 0.295 326 G C -0.882 174.015 174.900 -0.005 0.000 1.437 326 G CA -0.225 44.943 45.100 0.112 0.000 0.886 326 G HN 0.796 nan 8.290 nan 0.000 0.509 327 G N -0.775 107.982 108.800 -0.071 0.000 2.320 327 G HA2 0.329 4.291 3.960 0.003 0.000 0.274 327 G HA3 0.329 4.291 3.960 0.003 0.000 0.274 327 G C -0.523 174.261 174.900 -0.193 0.000 1.324 327 G CA 0.122 45.175 45.100 -0.078 0.000 0.957 327 G HN 0.751 nan 8.290 nan 0.000 0.481 328 Y N -0.050 120.365 120.300 0.192 0.000 3.052 328 Y HA 0.388 4.940 4.550 0.004 0.000 0.176 328 Y C 1.628 177.715 175.900 0.313 0.000 0.916 328 Y CA 0.191 58.425 58.100 0.224 0.000 1.720 328 Y CB 0.297 38.706 38.460 -0.086 0.000 1.299 328 Y HN 0.311 nan 8.280 nan 0.000 0.428 329 N N 3.029 121.954 118.700 0.374 0.000 3.050 329 N HA 0.109 4.851 4.740 0.003 0.000 0.289 329 N C 0.577 176.218 175.510 0.218 0.000 1.209 329 N CA 0.232 53.459 53.050 0.295 0.000 1.154 329 N CB 0.152 38.768 38.487 0.215 0.000 1.444 329 N HN 0.492 nan 8.380 nan 0.000 0.529 330 L N -0.999 120.311 121.223 0.145 0.000 2.585 330 L HA 0.284 4.626 4.340 0.003 0.000 0.226 330 L C 0.373 177.077 176.870 -0.277 0.000 1.113 330 L CA -0.004 54.851 54.840 0.025 0.000 0.876 330 L CB 0.200 42.231 42.059 -0.047 0.000 1.072 330 L HN -0.081 nan 8.230 nan 0.000 0.468 331 V N -2.437 117.383 119.914 -0.157 0.000 3.126 331 V HA 1.053 5.175 4.120 0.003 0.000 0.314 331 V C -0.074 175.978 176.094 -0.069 0.000 1.138 331 V CA 0.056 62.265 62.300 -0.151 0.000 1.034 331 V CB 1.205 32.974 31.823 -0.090 0.000 1.075 331 V HN 0.129 nan 8.190 nan 0.000 0.442 332 G N 0.474 109.270 108.800 -0.006 0.000 2.673 332 G HA2 0.651 4.613 3.960 0.003 0.000 0.292 332 G HA3 0.651 4.613 3.960 0.003 0.000 0.292 332 G C -2.369 172.634 174.900 0.172 0.000 1.450 332 G CA -0.704 44.434 45.100 0.063 0.000 0.837 332 G HN 1.192 nan 8.290 nan 0.000 0.505 333 L N 0.778 122.100 121.223 0.165 0.000 2.385 333 L HA 0.572 4.914 4.340 0.003 0.000 0.273 333 L C -0.533 176.471 176.870 0.223 0.000 0.990 333 L CA -0.854 54.107 54.840 0.202 0.000 0.821 333 L CB 1.989 44.134 42.059 0.143 0.000 1.279 333 L HN 0.727 nan 8.230 nan 0.000 0.412 334 H N 4.923 124.117 119.070 0.206 0.000 2.690 334 H HA 0.310 4.868 4.556 0.003 0.000 0.289 334 H C 0.395 175.773 175.328 0.084 0.000 1.089 334 H CA -0.112 56.020 56.048 0.140 0.000 1.299 334 H CB 0.965 30.862 29.762 0.226 0.000 1.405 334 H HN 0.742 nan 8.280 nan 0.000 0.463 335 R N 2.949 123.311 120.500 -0.231 0.000 2.115 335 R HA -0.069 4.273 4.340 0.003 0.000 0.230 335 R C 2.159 178.365 176.300 -0.156 0.000 1.111 335 R CA 1.183 57.204 56.100 -0.131 0.000 0.976 335 R CB 0.134 30.373 30.300 -0.102 0.000 0.870 335 R HN 0.594 nan 8.270 nan 0.000 0.445 336 A N 0.879 123.499 122.820 -0.334 0.000 1.972 336 A HA -0.158 4.163 4.320 0.003 0.000 0.219 336 A C 2.136 179.728 177.584 0.015 0.000 1.169 336 A CA 1.936 53.887 52.037 -0.144 0.000 0.635 336 A CB -0.253 18.666 19.000 -0.136 0.000 0.810 336 A HN 0.421 nan 8.150 nan 0.000 0.446 337 S N -2.996 112.793 115.700 0.149 0.000 2.497 337 S HA 0.401 4.872 4.470 0.003 0.000 0.218 337 S C 1.482 176.140 174.600 0.098 0.000 1.023 337 S CA 1.140 59.449 58.200 0.183 0.000 0.913 337 S CB 0.007 63.380 63.200 0.288 0.000 0.800 337 S HN 1.892 nan 8.310 nan 0.000 0.505 338 G N 1.742 110.597 108.800 0.093 0.000 2.162 338 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 338 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 338 G C 0.071 174.981 174.900 0.017 0.000 0.976 338 G CA 0.008 45.135 45.100 0.045 0.000 0.655 338 G HN 0.580 nan 8.290 nan 0.000 0.533 339 R N -0.205 120.331 120.500 0.059 0.000 2.442 339 R HA 0.490 4.831 4.340 0.003 0.000 0.291 339 R C 0.536 176.762 176.300 -0.123 0.000 1.069 339 R CA 0.116 56.159 56.100 -0.095 0.000 1.022 339 R CB 0.646 30.852 30.300 -0.156 0.000 0.976 339 R HN 0.435 nan 8.270 nan 0.000 0.443 340 M N 3.438 122.888 119.600 -0.250 0.000 2.364 340 M HA 0.322 4.804 4.480 0.003 0.000 0.334 340 M C -1.600 174.475 176.300 -0.374 0.000 1.107 340 M CA -0.668 54.528 55.300 -0.173 0.000 0.988 340 M CB 1.113 33.653 32.600 -0.099 0.000 1.673 340 M HN 0.438 nan 8.290 nan 0.000 0.441 341 Y N 3.432 123.687 120.300 -0.075 0.000 2.352 341 Y HA 0.673 5.225 4.550 0.003 0.000 0.339 341 Y C -0.594 175.174 175.900 -0.220 0.000 0.992 341 Y CA -0.725 57.296 58.100 -0.131 0.000 1.100 341 Y CB 1.770 40.127 38.460 -0.171 0.000 1.192 341 Y HN 0.389 nan 8.280 nan 0.000 0.458 342 V N 3.922 123.763 119.914 -0.123 0.000 2.733 342 V HA 0.341 4.462 4.120 0.003 0.000 0.306 342 V C -0.766 175.199 176.094 -0.215 0.000 1.084 342 V CA -1.518 60.642 62.300 -0.233 0.000 0.905 342 V CB 1.743 33.459 31.823 -0.178 0.000 1.010 342 V HN 0.583 nan 8.190 nan 0.000 0.424 343 F N 5.012 124.892 119.950 -0.117 0.000 2.456 343 F HA 0.548 5.076 4.527 0.003 0.000 0.358 343 F C 0.515 176.201 175.800 -0.190 0.000 1.095 343 F CA -0.030 57.906 58.000 -0.107 0.000 1.216 343 F CB 0.869 39.832 39.000 -0.062 0.000 1.125 343 F HN 0.234 nan 8.300 nan 0.000 0.549 344 M N 4.288 123.899 119.600 0.018 0.000 2.572 344 M HA 0.381 4.863 4.480 0.003 0.000 0.299 344 M C -0.588 175.839 176.300 0.210 0.000 1.205 344 M CA -0.641 54.574 55.300 -0.142 0.000 0.876 344 M CB 2.474 34.597 32.600 -0.794 0.000 1.728 344 M HN 0.629 nan 8.290 nan 0.000 0.458 345 H N -0.394 118.729 119.070 0.088 0.000 2.961 345 H HA 0.677 5.234 4.556 0.003 0.000 0.371 345 H C -3.286 171.700 175.328 -0.570 0.000 1.190 345 H CA -1.800 54.165 56.048 -0.138 0.000 1.138 345 H CB 1.863 31.595 29.762 -0.051 0.000 1.816 345 H HN 0.278 nan 8.280 nan 0.000 0.551 346 P HA 0.081 nan 4.420 nan 0.000 0.279 346 P C -0.492 176.561 177.300 -0.411 0.000 1.276 346 P CA -0.099 62.295 63.100 -1.178 0.000 0.801 346 P CB 0.783 31.746 31.700 -1.228 0.000 1.127 347 D N -2.540 117.676 120.400 -0.305 0.000 2.772 347 D HA -0.124 4.518 4.640 0.003 0.000 0.233 347 D C 0.701 176.966 176.300 -0.058 0.000 1.143 347 D CA 1.296 55.227 54.000 -0.115 0.000 0.700 347 D CB -1.989 38.774 40.800 -0.062 0.000 1.076 347 D HN 0.639 nan 8.370 nan 0.000 0.430 348 G N 0.365 109.106 108.800 -0.099 0.000 2.442 348 G HA2 0.415 4.377 3.960 0.003 0.000 0.249 348 G HA3 0.415 4.377 3.960 0.003 0.000 0.249 348 G C 0.448 175.332 174.900 -0.025 0.000 1.263 348 G CA 0.150 45.205 45.100 -0.075 0.000 0.846 348 G HN 0.419 nan 8.290 nan 0.000 0.555 349 K N 0.035 120.415 120.400 -0.034 0.000 2.614 349 K HA 0.468 4.790 4.320 0.003 0.000 0.293 349 K C -1.006 175.599 176.600 0.008 0.000 1.045 349 K CA -1.063 55.233 56.287 0.015 0.000 0.880 349 K CB 0.890 33.393 32.500 0.004 0.000 1.552 349 K HN 0.333 nan 8.250 nan 0.000 0.404 350 E N 0.155 120.390 120.200 0.059 0.000 2.558 350 E HA 0.223 4.575 4.350 0.003 0.000 0.255 350 E C 0.782 177.399 176.600 0.028 0.000 0.968 350 E CA 2.288 58.732 56.400 0.074 0.000 0.939 350 E CB -0.128 29.624 29.700 0.087 0.000 0.921 350 E HN 0.849 nan 8.360 nan 0.000 0.477 351 G N 2.969 111.811 108.800 0.070 0.000 2.179 351 G HA2 -0.275 3.686 3.960 0.003 0.000 0.220 351 G HA3 -0.275 3.686 3.960 0.003 0.000 0.220 351 G C 0.735 175.472 174.900 -0.272 0.000 0.990 351 G CA 0.542 45.642 45.100 0.000 0.000 0.646 351 G HN 0.913 nan 8.290 nan 0.000 0.517 352 T N -1.471 112.835 114.554 -0.413 0.000 3.134 352 T HA 0.243 4.595 4.350 0.003 0.000 0.260 352 T C 1.756 176.125 174.700 -0.551 0.000 1.027 352 T CA 0.859 62.330 62.100 -1.048 0.000 0.913 352 T CB -0.514 67.622 68.868 -1.220 0.000 1.046 352 T HN 0.726 nan 8.240 nan 0.000 0.553 353 H N 1.185 120.040 119.070 -0.359 0.000 2.546 353 H HA 0.214 4.772 4.556 0.003 0.000 0.277 353 H C 0.825 176.099 175.328 -0.090 0.000 1.004 353 H CA 0.432 56.315 56.048 -0.275 0.000 1.231 353 H CB -0.111 29.079 29.762 -0.955 0.000 1.382 353 H HN 0.415 nan 8.280 nan 0.000 0.580 354 K N 0.352 120.528 120.400 -0.373 0.000 2.455 354 K HA 0.165 4.486 4.320 0.003 0.000 0.206 354 K C -0.697 175.860 176.600 -0.072 0.000 1.027 354 K CA -0.525 55.564 56.287 -0.330 0.000 1.113 354 K CB 0.519 32.722 32.500 -0.495 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.359 122.087 119.950 -0.370 0.000 2.459 355 F HA 0.179 4.708 4.527 0.003 0.000 0.346 355 F C -1.777 173.827 175.800 -0.326 0.000 1.128 355 F CA -2.952 54.786 58.000 -0.435 0.000 1.268 355 F CB -0.026 38.470 39.000 -0.840 0.000 1.161 355 F HN -0.087 nan 8.300 nan 0.000 0.583 356 P HA 0.119 nan 4.420 nan 0.000 0.268 356 P C -1.086 176.147 177.300 -0.111 0.000 1.208 356 P CA -0.270 62.732 63.100 -0.163 0.000 0.777 356 P CB 0.409 31.999 31.700 -0.183 0.000 0.875 357 A N 2.457 125.171 122.820 -0.176 0.000 2.492 357 A HA 0.375 4.696 4.320 0.003 0.000 0.254 357 A C 1.468 179.085 177.584 0.054 0.000 1.091 357 A CA 0.435 52.453 52.037 -0.032 0.000 0.768 357 A CB -0.416 18.489 19.000 -0.158 0.000 1.028 357 A HN 0.592 nan 8.150 nan 0.000 0.498 358 A N 2.618 125.545 122.820 0.179 0.000 1.930 358 A HA 0.183 4.505 4.320 0.003 0.000 0.215 358 A C 0.822 178.595 177.584 0.315 0.000 1.176 358 A CA 1.150 53.325 52.037 0.231 0.000 0.632 358 A CB -0.020 19.136 19.000 0.259 0.000 0.819 358 A HN 0.835 nan 8.150 nan 0.000 0.445 359 E N -1.527 118.899 120.200 0.376 0.000 2.408 359 E HA 0.568 4.919 4.350 0.003 0.000 0.275 359 E C -1.613 175.179 176.600 0.320 0.000 0.935 359 E CA -0.703 55.912 56.400 0.358 0.000 0.775 359 E CB 1.976 31.953 29.700 0.461 0.000 1.277 359 E HN 0.258 nan 8.360 nan 0.000 0.455 360 I N 1.592 122.354 120.570 0.320 0.000 2.336 360 I HA 0.300 4.472 4.170 0.003 0.000 0.292 360 I C -0.772 175.571 176.117 0.376 0.000 0.991 360 I CA -0.640 60.829 61.300 0.280 0.000 1.227 360 I CB 0.580 38.685 38.000 0.175 0.000 1.366 360 I HN 0.240 nan 8.210 nan 0.000 0.466 361 W N 5.519 126.798 121.300 -0.035 0.000 2.496 361 W HA 0.529 5.191 4.660 0.003 0.000 0.327 361 W C -0.561 175.858 176.519 -0.167 0.000 1.086 361 W CA -1.003 56.277 57.345 -0.108 0.000 1.222 361 W CB 1.136 30.518 29.460 -0.129 0.000 1.304 361 W HN -0.002 nan 8.180 nan 0.000 0.547 362 V N 5.773 125.676 119.914 -0.018 0.000 2.357 362 V HA 0.387 4.509 4.120 0.003 0.000 0.284 362 V C -0.001 175.974 176.094 -0.198 0.000 1.018 362 V CA -0.880 61.256 62.300 -0.274 0.000 0.841 362 V CB 0.806 32.458 31.823 -0.285 0.000 0.991 362 V HN 0.328 nan 8.190 nan 0.000 0.437 363 M N 3.346 122.829 119.600 -0.195 0.000 2.364 363 M HA 0.448 4.930 4.480 0.003 0.000 0.334 363 M C -0.443 175.796 176.300 -0.103 0.000 1.107 363 M CA -0.676 54.591 55.300 -0.056 0.000 0.988 363 M CB 1.529 34.195 32.600 0.109 0.000 1.673 363 M HN 0.539 nan 8.290 nan 0.000 0.441 364 D N 2.586 122.927 120.400 -0.098 0.000 2.365 364 D HA 0.121 4.762 4.640 0.003 0.000 0.237 364 D C 1.011 177.216 176.300 -0.158 0.000 1.190 364 D CA 0.115 54.041 54.000 -0.123 0.000 0.867 364 D CB 1.088 41.810 40.800 -0.130 0.000 1.050 364 D HN 0.754 nan 8.370 nan 0.000 0.491 365 T N 1.254 115.728 114.554 -0.133 0.000 3.035 365 T HA -0.085 4.267 4.350 0.003 0.000 0.268 365 T C 1.522 176.079 174.700 -0.238 0.000 1.109 365 T CA 0.783 62.782 62.100 -0.169 0.000 1.119 365 T CB 0.183 68.910 68.868 -0.234 0.000 0.900 365 T HN 0.311 nan 8.240 nan 0.000 0.503 366 K N 1.314 121.605 120.400 -0.182 0.000 2.044 366 K HA -0.019 4.303 4.320 0.003 0.000 0.204 366 K C 2.758 179.216 176.600 -0.236 0.000 1.049 366 K CA 1.718 57.906 56.287 -0.165 0.000 0.945 366 K CB -0.372 32.065 32.500 -0.104 0.000 0.724 366 K HN 0.574 nan 8.250 nan 0.000 0.440 367 T N -1.237 113.170 114.554 -0.245 0.000 3.067 367 T HA 0.084 4.435 4.350 0.003 0.000 0.257 367 T C 0.346 174.811 174.700 -0.392 0.000 1.105 367 T CA 0.010 61.957 62.100 -0.254 0.000 1.104 367 T CB -0.168 68.590 68.868 -0.184 0.000 0.925 367 T HN 0.146 nan 8.240 nan 0.000 0.498 368 K N 0.988 121.020 120.400 -0.612 0.000 3.117 368 K HA -0.127 4.195 4.320 0.003 0.000 0.269 368 K C -0.703 175.594 176.600 -0.505 0.000 1.098 368 K CA 0.415 56.023 56.287 -1.132 0.000 0.785 368 K CB -1.217 30.408 32.500 -1.458 0.000 1.242 368 K HN 0.496 nan 8.250 nan 0.000 0.491 369 Q N 0.289 119.939 119.800 -0.251 0.000 2.421 369 Q HA 0.333 4.675 4.340 0.003 0.000 0.280 369 Q C -0.481 175.481 176.000 -0.064 0.000 1.085 369 Q CA -0.880 54.864 55.803 -0.099 0.000 0.807 369 Q CB 2.048 30.712 28.738 -0.123 0.000 1.405 369 Q HN 0.252 nan 8.270 nan 0.000 0.419 370 R N 0.686 121.145 120.500 -0.069 0.000 2.543 370 R HA 0.199 4.541 4.340 0.003 0.000 0.277 370 R C 0.879 177.077 176.300 -0.169 0.000 1.074 370 R CA 0.202 56.220 56.100 -0.136 0.000 1.076 370 R CB 0.517 30.643 30.300 -0.290 0.000 0.993 370 R HN 0.561 nan 8.270 nan 0.000 0.459 371 V N 0.424 120.238 119.914 -0.167 0.000 3.455 371 V HA 0.515 4.637 4.120 0.003 0.000 0.250 371 V C 0.326 176.324 176.094 -0.159 0.000 1.230 371 V CA 0.687 62.897 62.300 -0.150 0.000 1.105 371 V CB 0.125 31.873 31.823 -0.125 0.000 0.850 371 V HN 0.720 nan 8.190 nan 0.000 0.461 372 A N 1.120 123.831 122.820 -0.182 0.000 2.610 372 A HA 0.907 5.228 4.320 0.003 0.000 0.291 372 A C -0.856 176.609 177.584 -0.199 0.000 1.086 372 A CA -0.796 51.142 52.037 -0.164 0.000 0.677 372 A CB 1.537 20.482 19.000 -0.093 0.000 1.278 372 A HN 0.679 nan 8.150 nan 0.000 0.414 373 R N 0.342 120.742 120.500 -0.167 0.000 2.584 373 R HA 0.778 5.120 4.340 0.003 0.000 0.276 373 R C -1.333 174.969 176.300 0.004 0.000 1.046 373 R CA -0.514 55.518 56.100 -0.113 0.000 0.906 373 R CB 1.093 31.173 30.300 -0.366 0.000 1.215 373 R HN 1.234 nan 8.270 nan 0.000 0.449 374 I N -2.026 118.605 120.570 0.102 0.000 3.074 374 I HA 0.644 4.815 4.170 0.003 0.000 0.310 374 I C -2.822 173.399 176.117 0.173 0.000 1.153 374 I CA -3.327 58.044 61.300 0.119 0.000 0.993 374 I CB 2.596 40.664 38.000 0.114 0.000 1.237 374 I HN 0.334 nan 8.210 nan 0.000 0.443 375 P HA 0.138 nan 4.420 nan 0.000 0.266 375 P C 0.539 177.960 177.300 0.202 0.000 1.195 375 P CA 0.111 63.322 63.100 0.184 0.000 0.768 375 P CB 0.799 32.592 31.700 0.155 0.000 0.838 376 G N 2.610 111.524 108.800 0.190 0.000 2.838 376 G HA2 -0.084 3.878 3.960 0.003 0.000 0.210 376 G HA3 -0.084 3.878 3.960 0.003 0.000 0.210 376 G C 0.381 175.336 174.900 0.092 0.000 1.153 376 G CA -0.252 44.947 45.100 0.164 0.000 0.778 376 G HN 0.515 nan 8.290 nan 0.000 0.539 377 R N 0.254 120.808 120.500 0.090 0.000 3.516 377 R HA -0.163 4.178 4.340 0.003 0.000 0.271 377 R C -0.139 176.146 176.300 -0.025 0.000 1.098 377 R CA 0.589 56.719 56.100 0.049 0.000 0.732 377 R CB -1.918 28.435 30.300 0.089 0.000 1.152 377 R HN 0.357 nan 8.270 nan 0.000 0.455 378 D N -2.858 117.507 120.400 -0.058 0.000 2.911 378 D HA -0.207 4.434 4.640 0.003 0.000 0.227 378 D C 0.347 176.524 176.300 -0.205 0.000 1.164 378 D CA 1.662 55.591 54.000 -0.120 0.000 0.782 378 D CB -1.022 39.720 40.800 -0.096 0.000 1.094 378 D HN 0.684 nan 8.370 nan 0.000 0.425 379 A N -0.373 122.255 122.820 -0.319 0.000 2.386 379 A HA 0.513 4.834 4.320 0.003 0.000 0.248 379 A C 1.380 178.500 177.584 -0.773 0.000 1.082 379 A CA -0.019 51.714 52.037 -0.508 0.000 0.789 379 A CB 0.543 19.214 19.000 -0.549 0.000 1.025 379 A HN 0.249 nan 8.150 nan 0.000 0.490 380 L N 0.130 121.072 121.223 -0.469 0.000 2.730 380 L HA 0.202 4.544 4.340 0.003 0.000 0.236 380 L C 0.477 177.447 176.870 0.167 0.000 1.061 380 L CA 0.405 55.150 54.840 -0.157 0.000 0.898 380 L CB 0.457 42.556 42.059 0.066 0.000 1.270 380 L HN 0.612 nan 8.230 nan 0.000 0.500 381 S N 0.343 116.185 115.700 0.237 0.000 2.595 381 S HA 0.799 5.271 4.470 0.003 0.000 0.281 381 S C -0.681 174.181 174.600 0.437 0.000 1.117 381 S CA -0.628 57.805 58.200 0.389 0.000 0.873 381 S CB 2.504 65.809 63.200 0.175 0.000 1.108 381 S HN 0.170 nan 8.310 nan 0.000 0.477 382 M N 0.049 119.821 119.600 0.288 0.000 2.664 382 M HA 0.862 5.344 4.480 0.003 0.000 0.279 382 M C -0.951 175.405 176.300 0.092 0.000 1.275 382 M CA -0.525 54.872 55.300 0.161 0.000 0.829 382 M CB 2.098 34.687 32.600 -0.018 0.000 1.727 382 M HN 0.521 nan 8.290 nan 0.000 0.459 383 T N 0.528 115.133 114.554 0.084 0.000 2.853 383 T HA 0.701 5.052 4.350 0.003 0.000 0.311 383 T C -1.939 172.864 174.700 0.172 0.000 1.307 383 T CA -0.659 61.512 62.100 0.118 0.000 1.019 383 T CB 1.698 70.649 68.868 0.139 0.000 1.264 383 T HN 0.626 nan 8.240 nan 0.000 0.497 384 I N 2.835 123.499 120.570 0.156 0.000 2.474 384 I HA 0.433 4.605 4.170 0.003 0.000 0.294 384 I C -0.425 175.682 176.117 -0.017 0.000 1.005 384 I CA -0.694 60.648 61.300 0.070 0.000 1.113 384 I CB 1.705 39.706 38.000 0.002 0.000 1.289 384 I HN 0.769 nan 8.210 nan 0.000 0.436 385 D N 4.234 124.440 120.400 -0.324 0.000 2.349 385 D HA 0.247 4.889 4.640 0.003 0.000 0.232 385 D C 0.879 177.009 176.300 -0.283 0.000 1.071 385 D CA -0.320 53.328 54.000 -0.587 0.000 0.832 385 D CB 1.404 41.362 40.800 -1.404 0.000 1.086 385 D HN 0.280 nan 8.370 nan 0.000 0.504 386 Q N 2.091 121.784 119.800 -0.179 0.000 2.046 386 Q HA -0.142 4.200 4.340 0.003 0.000 0.200 386 Q C 1.434 177.374 176.000 -0.099 0.000 0.975 386 Q CA 1.390 57.119 55.803 -0.123 0.000 0.836 386 Q CB -0.089 28.578 28.738 -0.119 0.000 0.896 386 Q HN 0.704 nan 8.270 nan 0.000 0.428 387 Q N 0.068 119.803 119.800 -0.107 0.000 2.245 387 Q HA -0.033 4.309 4.340 0.003 0.000 0.201 387 Q C 1.429 177.401 176.000 -0.047 0.000 0.955 387 Q CA 0.688 56.453 55.803 -0.063 0.000 0.870 387 Q CB 0.178 28.887 28.738 -0.047 0.000 0.945 387 Q HN 0.084 nan 8.270 nan 0.000 0.461 388 R N 0.340 120.784 120.500 -0.093 0.000 2.362 388 R HA 0.110 4.452 4.340 0.003 0.000 0.227 388 R C -0.417 175.858 176.300 -0.042 0.000 0.905 388 R CA -0.037 56.029 56.100 -0.056 0.000 1.067 388 R CB 0.346 30.606 30.300 -0.066 0.000 1.078 388 R HN 0.140 nan 8.270 nan 0.000 0.516 389 N N 0.770 119.451 118.700 -0.032 0.000 2.708 389 N HA -0.193 4.549 4.740 0.003 0.000 0.255 389 N C -1.207 174.284 175.510 -0.033 0.000 1.046 389 N CA 0.900 53.974 53.050 0.038 0.000 0.715 389 N CB -1.166 37.366 38.487 0.074 0.000 0.895 389 N HN 0.223 nan 8.380 nan 0.000 0.545 390 L N -0.195 120.964 121.223 -0.107 0.000 2.341 390 L HA 0.668 5.010 4.340 0.003 0.000 0.267 390 L C 0.323 177.172 176.870 -0.034 0.000 1.009 390 L CA -0.656 54.141 54.840 -0.072 0.000 0.819 390 L CB 2.210 44.193 42.059 -0.127 0.000 1.323 390 L HN 0.156 nan 8.230 nan 0.000 0.425 391 M N 3.107 122.734 119.600 0.045 0.000 2.326 391 M HA 0.563 5.044 4.480 0.003 0.000 0.306 391 M C -1.917 174.499 176.300 0.194 0.000 1.054 391 M CA -0.457 54.869 55.300 0.043 0.000 0.922 391 M CB 1.849 34.325 32.600 -0.207 0.000 1.632 391 M HN 0.463 nan 8.290 nan 0.000 0.436 392 L N 3.751 125.078 121.223 0.174 0.000 2.322 392 L HA 0.710 5.052 4.340 0.003 0.000 0.279 392 L C -0.325 176.646 176.870 0.168 0.000 1.036 392 L CA -0.604 54.306 54.840 0.118 0.000 0.807 392 L CB 2.047 44.055 42.059 -0.085 0.000 1.226 392 L HN 0.728 nan 8.230 nan 0.000 0.433 393 T N 2.598 117.291 114.554 0.232 0.000 2.916 393 T HA 0.724 5.076 4.350 0.003 0.000 0.292 393 T C -1.299 173.486 174.700 0.140 0.000 1.055 393 T CA -0.543 61.722 62.100 0.275 0.000 1.009 393 T CB 2.415 71.539 68.868 0.427 0.000 1.118 393 T HN 0.312 nan 8.240 nan 0.000 0.497 394 L N 2.366 123.648 121.223 0.098 0.000 2.505 394 L HA 0.545 4.887 4.340 0.003 0.000 0.266 394 L C -0.684 176.161 176.870 -0.043 0.000 0.954 394 L CA -0.500 54.347 54.840 0.011 0.000 0.852 394 L CB 1.841 43.905 42.059 0.008 0.000 1.282 394 L HN 0.697 nan 8.230 nan 0.000 0.403 395 D N 1.977 122.339 120.400 -0.064 0.000 2.363 395 D HA 0.414 5.056 4.640 0.003 0.000 0.214 395 D C 1.106 177.354 176.300 -0.088 0.000 1.093 395 D CA 0.539 54.483 54.000 -0.093 0.000 0.837 395 D CB 0.776 41.524 40.800 -0.087 0.000 0.948 395 D HN 0.941 nan 8.370 nan 0.000 0.507 396 G N -0.754 107.997 108.800 -0.082 0.000 2.376 396 G HA2 -0.182 3.780 3.960 0.003 0.000 0.208 396 G HA3 -0.182 3.780 3.960 0.003 0.000 0.208 396 G C 1.098 175.959 174.900 -0.065 0.000 1.032 396 G CA 0.059 45.104 45.100 -0.091 0.000 0.641 396 G HN 0.741 nan 8.290 nan 0.000 0.503 397 G N -0.221 108.547 108.800 -0.053 0.000 2.659 397 G HA2 0.355 4.316 3.960 0.003 0.000 0.197 397 G HA3 0.355 4.316 3.960 0.003 0.000 0.197 397 G C 0.189 175.062 174.900 -0.045 0.000 1.099 397 G CA 0.633 45.713 45.100 -0.034 0.000 0.759 397 G HN 0.482 nan 8.290 nan 0.000 0.715 398 N N 0.374 119.038 118.700 -0.059 0.000 2.319 398 N HA 0.548 5.290 4.740 0.003 0.000 0.305 398 N C -1.358 174.105 175.510 -0.079 0.000 1.103 398 N CA -0.260 52.744 53.050 -0.076 0.000 0.815 398 N CB 3.017 41.466 38.487 -0.062 0.000 1.288 398 N HN -0.138 nan 8.380 nan 0.000 0.493 399 V N 2.149 121.997 119.914 -0.111 0.000 2.417 399 V HA 0.332 4.454 4.120 0.003 0.000 0.291 399 V C -0.207 175.842 176.094 -0.075 0.000 1.024 399 V CA -0.881 61.363 62.300 -0.093 0.000 0.861 399 V CB 1.251 32.984 31.823 -0.150 0.000 0.985 399 V HN 0.544 nan 8.190 nan 0.000 0.436 400 N N 3.313 122.000 118.700 -0.022 0.000 2.430 400 N HA 0.523 5.265 4.740 0.003 0.000 0.292 400 N C -0.860 174.618 175.510 -0.053 0.000 1.051 400 N CA -0.348 52.661 53.050 -0.068 0.000 0.917 400 N CB 2.541 41.020 38.487 -0.014 0.000 1.164 400 N HN 0.370 nan 8.380 nan 0.000 0.484 401 V N 3.019 122.840 119.914 -0.156 0.000 2.370 401 V HA 0.376 4.498 4.120 0.003 0.000 0.283 401 V C -0.918 175.081 176.094 -0.158 0.000 1.023 401 V CA -0.595 61.672 62.300 -0.054 0.000 0.857 401 V CB 0.080 31.923 31.823 0.034 0.000 0.985 401 V HN 0.508 nan 8.190 nan 0.000 0.443 402 Y N 1.671 121.988 120.300 0.029 0.000 2.446 402 Y HA 0.482 5.033 4.550 0.003 0.000 0.345 402 Y C 0.075 175.974 175.900 -0.002 0.000 0.984 402 Y CA -1.026 57.083 58.100 0.015 0.000 1.058 402 Y CB 1.701 40.159 38.460 -0.003 0.000 1.220 402 Y HN 0.669 nan 8.280 nan 0.000 0.455 403 D N 3.676 124.173 120.400 0.161 0.000 2.295 403 D HA 0.196 4.838 4.640 0.003 0.000 0.248 403 D C 0.105 176.440 176.300 0.058 0.000 1.154 403 D CA -0.212 53.840 54.000 0.087 0.000 0.857 403 D CB 0.571 41.413 40.800 0.070 0.000 1.117 403 D HN 0.574 nan 8.370 nan 0.000 0.468 404 I N 1.050 121.611 120.570 -0.016 0.000 3.654 404 I HA 0.208 4.379 4.170 0.003 0.000 0.337 404 I C 0.941 176.967 176.117 -0.152 0.000 1.568 404 I CA -0.479 60.770 61.300 -0.084 0.000 1.115 404 I CB 0.218 38.089 38.000 -0.215 0.000 1.300 404 I HN 0.205 nan 8.210 nan 0.000 0.471 405 S N 0.041 115.698 115.700 -0.071 0.000 2.474 405 S HA -0.050 4.422 4.470 0.003 0.000 0.235 405 S C 0.973 175.534 174.600 -0.064 0.000 0.997 405 S CA 0.321 58.486 58.200 -0.059 0.000 0.949 405 S CB -0.348 62.853 63.200 0.002 0.000 0.766 405 S HN 0.757 nan 8.310 nan 0.000 0.517 406 Q N 0.225 119.995 119.800 -0.049 0.000 2.416 406 Q HA 0.526 4.868 4.340 0.003 0.000 0.279 406 Q C -2.873 173.108 176.000 -0.031 0.000 1.101 406 Q CA -2.202 53.581 55.803 -0.033 0.000 0.830 406 Q CB 0.595 29.328 28.738 -0.008 0.000 1.402 406 Q HN -0.036 nan 8.270 nan 0.000 0.445 407 P HA -0.130 nan 4.420 nan 0.000 0.216 407 P C -0.187 177.113 177.300 0.000 0.000 1.150 407 P CA 1.438 64.520 63.100 -0.030 0.000 0.837 407 P CB 0.289 31.962 31.700 -0.046 0.000 0.786 408 E N 0.442 120.647 120.200 0.008 0.000 2.152 408 E HA 0.166 4.517 4.350 0.003 0.000 0.285 408 E C -2.288 174.351 176.600 0.066 0.000 1.043 408 E CA -2.745 53.674 56.400 0.031 0.000 0.839 408 E CB 0.435 30.148 29.700 0.021 0.000 1.069 408 E HN 0.035 nan 8.360 nan 0.000 0.399 409 P HA 0.038 nan 4.420 nan 0.000 0.268 409 P C -1.220 176.202 177.300 0.204 0.000 1.205 409 P CA -0.056 63.119 63.100 0.125 0.000 0.771 409 P CB 0.522 32.235 31.700 0.022 0.000 0.858 410 K N 3.085 123.623 120.400 0.229 0.000 2.358 410 K HA 0.410 4.732 4.320 0.003 0.000 0.260 410 K C -1.265 175.437 176.600 0.169 0.000 0.956 410 K CA -0.888 55.509 56.287 0.182 0.000 0.834 410 K CB 0.350 32.907 32.500 0.095 0.000 1.102 410 K HN 0.215 nan 8.250 nan 0.000 0.431 411 L N 6.292 127.549 121.223 0.056 0.000 2.418 411 L HA 0.204 4.546 4.340 0.003 0.000 0.274 411 L C -0.040 176.737 176.870 -0.154 0.000 1.135 411 L CA 0.586 55.252 54.840 -0.289 0.000 0.870 411 L CB 0.172 42.051 42.059 -0.300 0.000 1.154 411 L HN 0.906 nan 8.230 nan 0.000 0.462 412 L N 4.932 126.058 121.223 -0.162 0.000 2.286 412 L HA 0.285 4.627 4.340 0.003 0.000 0.203 412 L C 0.792 177.622 176.870 -0.067 0.000 1.068 412 L CA 0.170 54.973 54.840 -0.061 0.000 0.811 412 L CB -0.262 41.798 42.059 0.001 0.000 0.989 412 L HN 0.779 nan 8.230 nan 0.000 0.467 413 R N -1.602 118.834 120.500 -0.108 0.000 2.774 413 R HA 0.424 4.765 4.340 0.003 0.000 0.279 413 R C -1.566 174.668 176.300 -0.110 0.000 1.022 413 R CA -0.713 55.338 56.100 -0.082 0.000 0.855 413 R CB 1.183 31.463 30.300 -0.033 0.000 1.279 413 R HN -0.314 nan 8.270 nan 0.000 0.485 414 T N 1.700 116.202 114.554 -0.086 0.000 2.848 414 T HA 0.500 4.851 4.350 0.003 0.000 0.285 414 T C -0.288 174.363 174.700 -0.081 0.000 0.995 414 T CA -0.645 61.402 62.100 -0.089 0.000 0.970 414 T CB 1.076 69.898 68.868 -0.078 0.000 0.976 414 T HN 0.385 nan 8.240 nan 0.000 0.441 415 I N 3.431 123.934 120.570 -0.112 0.000 2.306 415 I HA 0.248 4.420 4.170 0.003 0.000 0.288 415 I C 0.418 176.442 176.117 -0.155 0.000 1.036 415 I CA -0.711 60.496 61.300 -0.156 0.000 1.221 415 I CB 0.711 38.539 38.000 -0.287 0.000 1.385 415 I HN 0.410 nan 8.210 nan 0.000 0.472 416 E N 4.754 124.897 120.200 -0.096 0.000 2.313 416 E HA 0.248 4.600 4.350 0.003 0.000 0.276 416 E C 0.896 177.462 176.600 -0.057 0.000 1.031 416 E CA -0.038 56.320 56.400 -0.069 0.000 0.857 416 E CB 1.484 31.159 29.700 -0.041 0.000 1.040 416 E HN 0.869 nan 8.360 nan 0.000 0.408 417 G N 2.392 111.167 108.800 -0.041 0.000 2.246 417 G HA2 -0.325 3.637 3.960 0.003 0.000 0.273 417 G HA3 -0.325 3.637 3.960 0.003 0.000 0.273 417 G C 0.907 175.829 174.900 0.038 0.000 1.055 417 G CA 0.451 45.551 45.100 -0.001 0.000 0.851 417 G HN 0.604 nan 8.290 nan 0.000 0.500 418 A N -1.373 121.424 122.820 -0.038 0.000 2.067 418 A HA 0.663 4.984 4.320 0.003 0.000 0.219 418 A C 1.536 179.303 177.584 0.305 0.000 1.158 418 A CA 2.109 54.134 52.037 -0.020 0.000 0.661 418 A CB 0.047 18.833 19.000 -0.357 0.000 0.801 418 A HN 2.384 nan 8.150 nan 0.000 0.452 419 A N -1.799 121.130 122.820 0.182 0.000 2.610 419 A HA 0.609 4.931 4.320 0.003 0.000 0.291 419 A C 0.096 177.740 177.584 0.101 0.000 1.086 419 A CA -0.113 52.043 52.037 0.199 0.000 0.677 419 A CB 0.284 19.338 19.000 0.090 0.000 1.278 419 A HN 0.093 nan 8.150 nan 0.000 0.414 420 E N -0.164 120.090 120.200 0.090 0.000 2.140 420 E HA 0.310 4.662 4.350 0.003 0.000 0.191 420 E C 0.537 177.142 176.600 0.008 0.000 0.973 420 E CA 1.009 57.438 56.400 0.049 0.000 0.829 420 E CB 0.355 30.097 29.700 0.069 0.000 0.781 420 E HN 0.846 nan 8.360 nan 0.000 0.466 421 A N 1.297 124.110 122.820 -0.011 0.000 3.307 421 A HA 0.281 4.603 4.320 0.003 0.000 0.289 421 A C -0.749 176.777 177.584 -0.096 0.000 1.138 421 A CA -0.423 51.581 52.037 -0.056 0.000 0.860 421 A CB 0.971 19.958 19.000 -0.021 0.000 1.318 421 A HN 0.001 nan 8.150 nan 0.000 0.551 422 S N 0.898 116.537 115.700 -0.102 0.000 2.454 422 S HA 0.704 5.175 4.470 0.003 0.000 0.306 422 S C 0.168 174.673 174.600 -0.158 0.000 1.100 422 S CA -0.471 57.655 58.200 -0.123 0.000 1.087 422 S CB 0.632 63.786 63.200 -0.078 0.000 1.019 422 S HN 0.563 nan 8.310 nan 0.000 0.480 423 L N 3.975 125.075 121.223 -0.206 0.000 3.066 423 L HA 0.472 4.814 4.340 0.003 0.000 0.265 423 L C 0.252 177.043 176.870 -0.133 0.000 1.232 423 L CA -0.029 54.677 54.840 -0.223 0.000 1.031 423 L CB 0.288 42.072 42.059 -0.458 0.000 1.379 423 L HN 0.618 nan 8.230 nan 0.000 0.563 424 Q N 0.978 120.724 119.800 -0.091 0.000 2.281 424 Q HA 0.476 4.817 4.340 0.003 0.000 0.263 424 Q C -2.061 173.930 176.000 -0.016 0.000 0.989 424 Q CA -0.173 55.608 55.803 -0.035 0.000 0.852 424 Q CB 3.627 32.340 28.738 -0.042 0.000 1.337 424 Q HN -0.052 nan 8.270 nan 0.000 0.418 425 V N 3.597 123.513 119.914 0.004 0.000 2.876 425 V HA 0.639 4.761 4.120 0.003 0.000 0.312 425 V C -1.677 174.418 176.094 0.001 0.000 1.085 425 V CA -0.131 62.163 62.300 -0.011 0.000 0.945 425 V CB 2.407 34.194 31.823 -0.059 0.000 1.017 425 V HN 0.918 nan 8.190 nan 0.000 0.428 426 Q N 4.000 123.811 119.800 0.020 0.000 2.379 426 Q HA 0.510 4.852 4.340 0.003 0.000 0.278 426 Q C -1.693 174.360 176.000 0.088 0.000 1.068 426 Q CA -0.494 55.355 55.803 0.075 0.000 0.816 426 Q CB 3.027 31.832 28.738 0.112 0.000 1.387 426 Q HN 0.699 nan 8.270 nan 0.000 0.413 427 F N 0.781 120.816 119.950 0.141 0.000 2.410 427 F HA 0.117 4.646 4.527 0.003 0.000 0.334 427 F C 1.019 176.978 175.800 0.264 0.000 1.134 427 F CA -0.202 57.907 58.000 0.183 0.000 1.227 427 F CB 0.585 39.636 39.000 0.085 0.000 1.194 427 F HN 0.437 nan 8.300 nan 0.000 0.571 428 H N 3.800 123.174 119.070 0.506 0.000 2.964 428 H HA 0.089 4.647 4.556 0.002 0.000 0.328 428 H C -2.204 173.264 175.328 0.233 0.000 1.030 428 H CA -1.386 54.888 56.048 0.377 0.000 1.445 428 H CB 0.831 30.822 29.762 0.381 0.000 1.449 428 H HN 0.202 nan 8.280 nan 0.000 0.581 429 P HA -0.056 nan 4.420 nan 0.000 0.271 429 P C 0.632 178.065 177.300 0.221 0.000 1.216 429 P CA 0.058 63.252 63.100 0.157 0.000 0.771 429 P CB 0.814 32.539 31.700 0.041 0.000 0.864 430 V N -0.286 119.705 119.914 0.128 0.000 3.548 430 V HA 0.310 4.431 4.120 0.003 0.000 0.279 430 V C 1.760 177.887 176.094 0.056 0.000 1.446 430 V CA 1.183 63.542 62.300 0.098 0.000 1.023 430 V CB -0.384 31.484 31.823 0.076 0.000 0.820 430 V HN 0.499 nan 8.190 nan 0.000 0.438 431 G N 0.986 109.811 108.800 0.041 0.000 2.471 431 G HA2 0.377 4.339 3.960 0.003 0.000 0.219 431 G HA3 0.377 4.339 3.960 0.003 0.000 0.219 431 G C 1.079 175.995 174.900 0.027 0.000 1.125 431 G CA 0.909 46.023 45.100 0.025 0.000 0.775 431 G HN 1.643 nan 8.290 nan 0.000 0.548 432 G N 0.000 108.822 108.800 0.036 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.119 45.100 0.031 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925