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 2iur_1_A DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 E N 1.798 122.003 120.200 0.007 0.000 2.349 74 E HA 0.385 4.737 4.350 0.003 0.000 0.265 74 E C -0.788 175.821 176.600 0.014 0.000 1.064 74 E CA -0.596 55.810 56.400 0.010 0.000 0.886 74 E CB 1.811 31.515 29.700 0.007 0.000 1.036 74 E HN 0.192 nan 8.360 nan 0.000 0.413 75 V N 2.946 122.872 119.914 0.020 0.000 2.623 75 V HA 0.139 4.261 4.120 0.003 0.000 0.304 75 V C -0.777 175.339 176.094 0.037 0.000 1.054 75 V CA -0.902 61.414 62.300 0.026 0.000 0.882 75 V CB 1.627 33.467 31.823 0.027 0.000 1.002 75 V HN 0.478 nan 8.190 nan 0.000 0.424 76 L N 5.788 127.033 121.223 0.037 0.000 2.361 76 L HA 0.616 4.958 4.340 0.003 0.000 0.278 76 L C 0.536 177.450 176.870 0.073 0.000 1.113 76 L CA 0.938 55.809 54.840 0.051 0.000 0.849 76 L CB 0.918 43.001 42.059 0.040 0.000 1.155 76 L HN 0.952 nan 8.230 nan 0.000 0.452 77 T N 1.900 116.530 114.554 0.126 0.000 2.912 77 T HA 0.895 5.247 4.350 0.003 0.000 0.288 77 T C 0.152 174.967 174.700 0.192 0.000 1.030 77 T CA -0.268 61.922 62.100 0.150 0.000 1.020 77 T CB 1.616 70.603 68.868 0.199 0.000 1.056 77 T HN 0.749 nan 8.240 nan 0.000 0.480 78 G N -0.986 107.844 108.800 0.050 0.000 2.828 78 G HA2 0.586 4.548 3.960 0.003 0.000 0.244 78 G HA3 0.586 4.548 3.960 0.003 0.000 0.244 78 G C 0.853 175.595 174.900 -0.263 0.000 1.365 78 G CA -0.572 44.533 45.100 0.009 0.000 1.041 78 G HN 1.971 nan 8.290 nan 0.000 0.560 79 G N -1.605 107.099 108.800 -0.161 0.000 2.148 79 G HA2 -0.218 3.744 3.960 0.003 0.000 0.254 79 G HA3 -0.218 3.744 3.960 0.003 0.000 0.254 79 G C 0.337 175.089 174.900 -0.246 0.000 0.981 79 G CA 0.485 45.470 45.100 -0.192 0.000 0.670 79 G HN 0.786 nan 8.290 nan 0.000 0.528 80 H N 0.408 119.499 119.070 0.034 0.000 2.505 80 H HA 0.566 5.122 4.556 0.001 0.000 0.351 80 H C 0.483 175.831 175.328 0.034 0.000 1.151 80 H CA 0.448 56.513 56.048 0.029 0.000 1.339 80 H CB 1.428 31.205 29.762 0.024 0.000 1.483 80 H HN 0.215 nan 8.280 nan 0.000 0.558 81 S N 0.563 116.357 115.700 0.156 0.000 2.672 81 S HA 0.173 4.645 4.470 0.003 0.000 0.276 81 S C 0.274 174.920 174.600 0.076 0.000 1.207 81 S CA -0.895 57.363 58.200 0.096 0.000 1.002 81 S CB 1.474 64.715 63.200 0.068 0.000 0.998 81 S HN 0.296 nan 8.310 nan 0.000 0.542 82 V N 3.029 122.973 119.914 0.050 0.000 2.720 82 V HA -0.029 4.093 4.120 0.003 0.000 0.307 82 V C 1.602 177.693 176.094 -0.005 0.000 1.071 82 V CA 0.754 63.060 62.300 0.011 0.000 1.199 82 V CB 0.867 32.691 31.823 0.001 0.000 0.900 82 V HN 1.130 nan 8.190 nan 0.000 0.494 83 S N 3.071 118.756 115.700 -0.025 0.000 2.522 83 S HA 0.238 4.710 4.470 0.003 0.000 0.227 83 S C 0.676 175.254 174.600 -0.037 0.000 0.986 83 S CA 0.343 58.526 58.200 -0.028 0.000 0.929 83 S CB 0.087 63.265 63.200 -0.037 0.000 0.769 83 S HN 1.075 nan 8.310 nan 0.000 0.529 84 A N 2.447 125.237 122.820 -0.051 0.000 2.337 84 A HA 0.789 5.111 4.320 0.003 0.000 0.331 84 A C -2.710 174.838 177.584 -0.060 0.000 1.137 84 A CA -2.315 49.686 52.037 -0.060 0.000 0.807 84 A CB 0.679 19.632 19.000 -0.078 0.000 1.250 84 A HN 0.282 nan 8.150 nan 0.000 0.468 85 P HA 0.065 nan 4.420 nan 0.000 0.270 85 P C 0.218 177.459 177.300 -0.098 0.000 1.223 85 P CA 0.077 63.138 63.100 -0.065 0.000 0.785 85 P CB 0.584 32.255 31.700 -0.048 0.000 0.923 86 Q N 0.851 120.553 119.800 -0.162 0.000 2.152 86 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 86 Q C 1.909 177.799 176.000 -0.183 0.000 0.985 86 Q CA 1.901 57.476 55.803 -0.380 0.000 0.863 86 Q CB -0.150 28.240 28.738 -0.579 0.000 0.904 86 Q HN 0.657 nan 8.270 nan 0.000 0.422 87 E N 0.131 120.307 120.200 -0.041 0.000 2.338 87 E HA -0.165 4.187 4.350 0.003 0.000 0.197 87 E C 0.820 177.539 176.600 0.199 0.000 1.007 87 E CA 0.918 57.375 56.400 0.094 0.000 0.849 87 E CB -0.072 29.670 29.700 0.071 0.000 0.774 87 E HN 0.276 nan 8.360 nan 0.000 0.506 88 N N 0.599 119.344 118.700 0.076 0.000 2.353 88 N HA 0.064 4.806 4.740 0.003 0.000 0.185 88 N C -0.196 175.390 175.510 0.127 0.000 1.098 88 N CA 0.175 53.212 53.050 -0.022 0.000 0.872 88 N CB 0.284 38.666 38.487 -0.174 0.000 0.970 88 N HN 0.140 nan 8.380 nan 0.000 0.467 89 R N 0.803 121.411 120.500 0.181 0.000 2.404 89 R HA 0.496 4.838 4.340 0.003 0.000 0.291 89 R C 0.186 176.568 176.300 0.136 0.000 1.025 89 R CA -0.422 55.727 56.100 0.081 0.000 0.991 89 R CB 1.392 31.710 30.300 0.031 0.000 1.053 89 R HN 0.130 nan 8.270 nan 0.000 0.479 90 I N -1.534 118.956 120.570 -0.134 0.000 2.892 90 I HA 0.514 4.686 4.170 0.003 0.000 0.306 90 I C -1.352 174.442 176.117 -0.538 0.000 1.078 90 I CA -1.316 59.864 61.300 -0.201 0.000 1.032 90 I CB 1.990 39.872 38.000 -0.196 0.000 1.229 90 I HN 0.421 nan 8.210 nan 0.000 0.435 91 Y N 3.109 123.412 120.300 0.004 0.000 2.332 91 Y HA 0.577 5.129 4.550 0.003 0.000 0.326 91 Y C -0.513 175.388 175.900 0.002 0.000 0.978 91 Y CA -0.911 57.195 58.100 0.010 0.000 1.205 91 Y CB 2.094 40.544 38.460 -0.016 0.000 1.131 91 Y HN 0.277 nan 8.280 nan 0.000 0.462 92 V N 5.264 125.248 119.914 0.116 0.000 2.328 92 V HA 0.227 4.349 4.120 0.003 0.000 0.278 92 V C -0.028 176.075 176.094 0.015 0.000 1.021 92 V CA -0.731 61.613 62.300 0.073 0.000 0.838 92 V CB 1.105 33.006 31.823 0.130 0.000 0.999 92 V HN 0.712 nan 8.190 nan 0.000 0.447 93 M N 4.903 124.486 119.600 -0.028 0.000 2.264 93 M HA 0.310 4.792 4.480 0.003 0.000 0.340 93 M C -0.319 175.896 176.300 -0.142 0.000 1.420 93 M CA -0.069 55.176 55.300 -0.092 0.000 1.254 93 M CB -0.017 32.526 32.600 -0.095 0.000 1.575 93 M HN 0.566 nan 8.290 nan 0.000 0.452 94 D N 2.278 122.556 120.400 -0.203 0.000 2.380 94 D HA 0.160 4.802 4.640 0.003 0.000 0.230 94 D C 0.851 177.057 176.300 -0.157 0.000 1.154 94 D CA 0.161 54.046 54.000 -0.191 0.000 0.859 94 D CB 1.042 41.661 40.800 -0.302 0.000 1.045 94 D HN 0.744 nan 8.370 nan 0.000 0.495 95 S N 2.181 117.805 115.700 -0.126 0.000 2.447 95 S HA -0.117 4.355 4.470 0.003 0.000 0.233 95 S C 1.075 175.646 174.600 -0.050 0.000 1.006 95 S CA 0.358 58.495 58.200 -0.105 0.000 0.957 95 S CB -0.416 62.736 63.200 -0.079 0.000 0.773 95 S HN 0.487 nan 8.310 nan 0.000 0.507 96 V N 1.821 121.726 119.914 -0.015 0.000 5.726 96 V HA -0.236 3.886 4.120 0.003 0.000 0.260 96 V C 0.790 176.908 176.094 0.039 0.000 0.657 96 V CA 0.997 63.316 62.300 0.032 0.000 0.584 96 V CB -2.915 28.934 31.823 0.044 0.000 0.241 96 V HN 0.621 nan 8.190 nan 0.000 0.652 97 F N 0.834 120.724 119.950 -0.100 0.000 2.202 97 F HA -0.179 4.350 4.527 0.004 0.000 0.301 97 F C 2.070 177.794 175.800 -0.127 0.000 1.082 97 F CA 2.350 60.282 58.000 -0.113 0.000 1.313 97 F CB 0.076 39.008 39.000 -0.114 0.000 1.024 97 F HN 0.347 nan 8.300 nan 0.000 0.495 98 M N -1.044 118.498 119.600 -0.097 0.000 2.279 98 M HA -0.137 4.345 4.480 0.003 0.000 0.264 98 M C 0.140 175.980 176.300 -0.767 0.000 1.062 98 M CA 1.495 56.575 55.300 -0.367 0.000 1.099 98 M CB -0.888 31.540 32.600 -0.286 0.000 1.394 98 M HN 0.112 nan 8.290 nan 0.000 0.426 99 H N -0.501 118.530 119.070 -0.066 0.000 2.597 99 H HA 0.188 4.747 4.556 0.006 0.000 0.225 99 H C 0.595 175.896 175.328 -0.045 0.000 1.422 99 H CA -0.411 55.610 56.048 -0.045 0.000 1.335 99 H CB 0.314 30.068 29.762 -0.012 0.000 1.783 99 H HN 0.091 nan 8.280 nan 0.000 0.513 100 L N 1.982 123.172 121.223 -0.054 0.000 2.362 100 L HA -0.065 4.277 4.340 0.003 0.000 0.219 100 L C 2.242 179.119 176.870 0.011 0.000 1.134 100 L CA 1.697 56.471 54.840 -0.110 0.000 0.807 100 L CB -0.338 41.551 42.059 -0.284 0.000 0.927 100 L HN 0.424 nan 8.230 nan 0.000 0.447 101 T N -4.039 110.627 114.554 0.188 0.000 3.113 101 T HA -0.102 4.250 4.350 0.003 0.000 0.263 101 T C 1.193 175.963 174.700 0.116 0.000 1.143 101 T CA 0.814 63.053 62.100 0.231 0.000 1.090 101 T CB -0.300 68.689 68.868 0.202 0.000 0.922 101 T HN 0.492 nan 8.240 nan 0.000 0.521 102 E N 1.913 122.160 120.200 0.079 0.000 3.167 102 E HA 0.231 4.583 4.350 0.003 0.000 0.210 102 E C -0.148 176.464 176.600 0.020 0.000 1.004 102 E CA -0.383 56.051 56.400 0.056 0.000 1.256 102 E CB 0.460 30.198 29.700 0.064 0.000 1.193 102 E HN 0.627 nan 8.360 nan 0.000 0.448 103 S N 1.219 116.903 115.700 -0.026 0.000 2.584 103 S HA 0.324 4.796 4.470 0.003 0.000 0.270 103 S C 0.206 174.758 174.600 -0.081 0.000 1.346 103 S CA -0.510 57.644 58.200 -0.077 0.000 1.018 103 S CB 1.194 64.314 63.200 -0.132 0.000 0.899 103 S HN 0.397 nan 8.310 nan 0.000 0.542 104 R N -0.291 120.129 120.500 -0.134 0.000 2.728 104 R HA 0.504 4.846 4.340 0.003 0.000 0.274 104 R C -2.214 173.955 176.300 -0.218 0.000 1.030 104 R CA -0.897 55.117 56.100 -0.143 0.000 0.876 104 R CB 0.429 30.688 30.300 -0.069 0.000 1.259 104 R HN 0.498 nan 8.270 nan 0.000 0.468 105 V N 2.243 122.063 119.914 -0.156 0.000 2.394 105 V HA 0.383 4.505 4.120 0.003 0.000 0.282 105 V C -0.346 175.741 176.094 -0.012 0.000 1.031 105 V CA -0.713 61.528 62.300 -0.098 0.000 0.881 105 V CB 1.047 32.853 31.823 -0.028 0.000 0.982 105 V HN 0.574 nan 8.190 nan 0.000 0.451 106 H N 2.920 122.019 119.070 0.048 0.000 2.467 106 H HA 0.556 5.114 4.556 0.003 0.000 0.326 106 H C -0.485 174.742 175.328 -0.168 0.000 1.094 106 H CA -0.737 55.305 56.048 -0.010 0.000 1.253 106 H CB 1.918 31.841 29.762 0.268 0.000 1.439 106 H HN 0.400 nan 8.280 nan 0.000 0.479 107 V N 5.248 124.922 119.914 -0.400 0.000 2.370 107 V HA 0.246 4.367 4.120 0.003 0.000 0.283 107 V C -0.550 175.144 176.094 -0.667 0.000 1.023 107 V CA -0.622 61.364 62.300 -0.525 0.000 0.857 107 V CB 0.183 31.724 31.823 -0.469 0.000 0.985 107 V HN 0.602 nan 8.190 nan 0.000 0.443 108 Y N 1.395 121.480 120.300 -0.360 0.000 2.562 108 Y HA 0.453 5.006 4.550 0.005 0.000 0.343 108 Y C 0.191 175.988 175.900 -0.172 0.000 1.025 108 Y CA -0.888 57.081 58.100 -0.217 0.000 1.082 108 Y CB 1.764 40.163 38.460 -0.101 0.000 1.264 108 Y HN 0.546 nan 8.280 nan 0.000 0.478 109 D N 1.426 121.856 120.400 0.049 0.000 2.313 109 D HA 0.006 4.648 4.640 0.003 0.000 0.239 109 D C 0.344 176.653 176.300 0.015 0.000 1.142 109 D CA -0.209 53.779 54.000 -0.021 0.000 0.847 109 D CB 0.657 41.415 40.800 -0.071 0.000 1.082 109 D HN 0.620 nan 8.370 nan 0.000 0.480 110 Y N 1.869 122.190 120.300 0.035 0.000 2.509 110 Y HA -0.084 4.468 4.550 0.003 0.000 0.293 110 Y C 1.984 177.904 175.900 0.033 0.000 1.133 110 Y CA 1.312 59.426 58.100 0.023 0.000 1.283 110 Y CB -0.804 37.679 38.460 0.038 0.000 1.001 110 Y HN 0.296 nan 8.280 nan 0.000 0.555 111 T N -1.478 112.782 114.554 -0.490 0.000 3.023 111 T HA -0.085 4.267 4.350 0.003 0.000 0.266 111 T C 1.023 175.660 174.700 -0.105 0.000 1.093 111 T CA 1.146 63.062 62.100 -0.307 0.000 1.129 111 T CB -0.473 68.171 68.868 -0.373 0.000 0.899 111 T HN 0.637 nan 8.240 nan 0.000 0.491 112 N N -0.439 118.218 118.700 -0.072 0.000 2.036 112 N HA 0.233 4.975 4.740 0.003 0.000 0.228 112 N C 1.300 176.820 175.510 0.017 0.000 1.368 112 N CA 0.335 53.371 53.050 -0.024 0.000 0.846 112 N CB -0.080 38.388 38.487 -0.033 0.000 1.145 112 N HN 0.509 nan 8.380 nan 0.000 0.502 113 G N 0.917 109.744 108.800 0.046 0.000 2.155 113 G HA2 -0.378 3.584 3.960 0.003 0.000 0.257 113 G HA3 -0.378 3.584 3.960 0.003 0.000 0.257 113 G C -0.154 174.892 174.900 0.243 0.000 0.983 113 G CA 0.598 45.762 45.100 0.107 0.000 0.676 113 G HN 0.686 nan 8.290 nan 0.000 0.528 114 K N -0.048 120.449 120.400 0.163 0.000 2.368 114 K HA 0.436 4.758 4.320 0.003 0.000 0.282 114 K C -0.029 176.628 176.600 0.096 0.000 1.035 114 K CA -0.863 55.502 56.287 0.130 0.000 0.973 114 K CB 0.108 32.628 32.500 0.034 0.000 0.957 114 K HN 0.077 nan 8.250 nan 0.000 0.474 115 F N 6.020 125.865 119.950 -0.175 0.000 2.506 115 F HA 0.093 4.622 4.527 0.003 0.000 0.371 115 F C 0.404 176.003 175.800 -0.334 0.000 1.078 115 F CA -0.005 57.656 58.000 -0.564 0.000 1.195 115 F CB 0.434 39.136 39.000 -0.497 0.000 1.099 115 F HN 0.538 nan 8.300 nan 0.000 0.548 116 L N 5.089 125.854 121.223 -0.764 0.000 2.515 116 L HA 0.474 4.816 4.340 0.003 0.000 0.223 116 L C 1.064 177.656 176.870 -0.463 0.000 1.079 116 L CA 0.396 54.968 54.840 -0.447 0.000 0.857 116 L CB -0.342 41.518 42.059 -0.332 0.000 1.050 116 L HN 0.848 nan 8.230 nan 0.000 0.476 117 G N 0.406 108.664 108.800 -0.905 0.000 2.343 117 G HA2 0.410 4.372 3.960 0.003 0.000 0.289 117 G HA3 0.410 4.372 3.960 0.003 0.000 0.289 117 G C -1.688 172.917 174.900 -0.491 0.000 1.295 117 G CA -0.261 44.555 45.100 -0.473 0.000 0.869 117 G HN -0.036 nan 8.290 nan 0.000 0.522 118 M N -1.900 117.636 119.600 -0.107 0.000 2.682 118 M HA 0.831 5.313 4.480 0.003 0.000 0.272 118 M C -1.526 174.758 176.300 -0.027 0.000 1.232 118 M CA -0.986 54.317 55.300 0.006 0.000 0.849 118 M CB 1.860 34.614 32.600 0.257 0.000 1.695 118 M HN 0.841 nan 8.290 nan 0.000 0.481 119 V N 2.075 121.916 119.914 -0.122 0.000 2.483 119 V HA 0.686 4.808 4.120 0.003 0.000 0.297 119 V C -2.376 173.543 176.094 -0.292 0.000 1.027 119 V CA -1.236 60.821 62.300 -0.405 0.000 0.855 119 V CB 1.934 33.333 31.823 -0.706 0.000 0.995 119 V HN 0.820 nan 8.190 nan 0.000 0.424 120 P HA 0.220 nan 4.420 nan 0.000 0.276 120 P C 0.180 177.454 177.300 -0.043 0.000 1.230 120 P CA 0.066 63.147 63.100 -0.031 0.000 0.776 120 P CB 1.053 32.816 31.700 0.104 0.000 0.888 121 T N -0.917 113.614 114.554 -0.037 0.000 3.460 121 T HA 0.540 4.892 4.350 0.003 0.000 0.304 121 T C 0.701 175.356 174.700 -0.076 0.000 0.991 121 T CA 0.266 62.337 62.100 -0.049 0.000 0.975 121 T CB -0.479 68.333 68.868 -0.093 0.000 1.196 121 T HN 0.604 nan 8.240 nan 0.000 0.490 122 A N 1.865 124.662 122.820 -0.038 0.000 5.481 122 A HA -0.165 4.157 4.320 0.003 0.000 0.318 122 A C -0.024 177.554 177.584 -0.010 0.000 1.837 122 A CA 0.856 52.859 52.037 -0.057 0.000 0.717 122 A CB -1.732 17.071 19.000 -0.329 0.000 1.349 122 A HN 1.153 nan 8.150 nan 0.000 0.388 123 F N 2.306 122.167 119.950 -0.147 0.000 2.445 123 F HA 0.492 5.020 4.527 0.002 0.000 0.359 123 F C 0.959 176.727 175.800 -0.053 0.000 1.101 123 F CA 0.433 58.390 58.000 -0.072 0.000 1.177 123 F CB -0.029 38.949 39.000 -0.036 0.000 1.110 123 F HN 0.987 nan 8.300 nan 0.000 0.522 124 N N 3.662 121.978 118.700 -0.641 0.000 2.667 124 N HA -0.188 4.554 4.740 0.003 0.000 0.263 124 N C -0.220 175.188 175.510 -0.169 0.000 1.038 124 N CA 0.775 53.532 53.050 -0.490 0.000 0.749 124 N CB -0.863 37.207 38.487 -0.695 0.000 0.892 124 N HN 0.996 nan 8.380 nan 0.000 0.546 125 G N 0.869 109.578 108.800 -0.151 0.000 2.527 125 G HA2 0.300 4.262 3.960 0.003 0.000 0.248 125 G HA3 0.300 4.262 3.960 0.003 0.000 0.248 125 G C -0.433 174.405 174.900 -0.103 0.000 1.231 125 G CA -0.317 44.732 45.100 -0.085 0.000 0.838 125 G HN 0.608 nan 8.290 nan 0.000 0.570 126 H N -0.878 118.070 119.070 -0.204 0.000 2.670 126 H HA 0.650 5.208 4.556 0.003 0.000 0.361 126 H C -0.897 174.397 175.328 -0.056 0.000 1.169 126 H CA -0.642 55.315 56.048 -0.153 0.000 1.198 126 H CB 2.597 32.199 29.762 -0.266 0.000 1.700 126 H HN 0.409 nan 8.280 nan 0.000 0.542 127 V N 1.646 121.724 119.914 0.274 0.000 3.012 127 V HA 0.325 4.447 4.120 0.003 0.000 0.307 127 V C -1.634 174.654 176.094 0.323 0.000 1.166 127 V CA -0.423 62.058 62.300 0.300 0.000 0.974 127 V CB 2.472 34.338 31.823 0.072 0.000 1.040 127 V HN 1.000 nan 8.190 nan 0.000 0.428 128 Q N 3.532 123.445 119.800 0.188 0.000 2.534 128 Q HA 0.767 5.109 4.340 0.003 0.000 0.290 128 Q C -2.144 173.715 176.000 -0.235 0.000 0.991 128 Q CA -0.929 54.845 55.803 -0.048 0.000 0.783 128 Q CB 2.340 31.008 28.738 -0.116 0.000 1.470 128 Q HN 0.490 nan 8.270 nan 0.000 0.406 129 V N 1.756 121.450 119.914 -0.367 0.000 2.532 129 V HA 0.391 4.513 4.120 0.003 0.000 0.295 129 V C 0.277 176.086 176.094 -0.474 0.000 1.041 129 V CA -0.421 61.551 62.300 -0.547 0.000 0.926 129 V CB 1.488 32.879 31.823 -0.720 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.291 118.604 115.700 -0.646 0.000 2.558 130 S HA 0.027 4.499 4.470 0.003 0.000 0.288 130 S C 0.961 175.442 174.600 -0.199 0.000 1.318 130 S CA -0.266 57.675 58.200 -0.430 0.000 1.056 130 S CB 0.212 63.154 63.200 -0.432 0.000 0.853 130 S HN 0.695 nan 8.310 nan 0.000 0.505 131 N N 2.202 120.853 118.700 -0.080 0.000 2.272 131 N HA -0.123 4.619 4.740 0.003 0.000 0.185 131 N C 1.069 176.564 175.510 -0.023 0.000 1.014 131 N CA 1.548 54.573 53.050 -0.041 0.000 0.870 131 N CB -0.537 37.947 38.487 -0.005 0.000 0.975 131 N HN 0.946 nan 8.380 nan 0.000 0.433 132 D N -1.188 119.198 120.400 -0.023 0.000 2.349 132 D HA 0.091 4.733 4.640 0.003 0.000 0.224 132 D C 1.239 177.551 176.300 0.021 0.000 1.029 132 D CA 0.692 54.693 54.000 0.002 0.000 0.879 132 D CB -0.421 40.382 40.800 0.005 0.000 0.906 132 D HN 0.205 nan 8.370 nan 0.000 0.528 133 G N 0.534 109.328 108.800 -0.010 0.000 2.179 133 G HA2 -0.396 3.566 3.960 0.003 0.000 0.260 133 G HA3 -0.396 3.566 3.960 0.003 0.000 0.260 133 G C 1.116 176.099 174.900 0.138 0.000 0.977 133 G CA 0.578 45.737 45.100 0.100 0.000 0.641 133 G HN 0.479 nan 8.290 nan 0.000 0.533 134 K N -0.660 119.750 120.400 0.017 0.000 2.262 134 K HA 0.148 4.470 4.320 0.003 0.000 0.200 134 K C 0.805 177.399 176.600 -0.011 0.000 1.049 134 K CA 0.655 56.959 56.287 0.029 0.000 0.979 134 K CB 0.135 32.644 32.500 0.014 0.000 0.773 134 K HN 0.168 nan 8.250 nan 0.000 0.474 135 K N 0.758 121.077 120.400 -0.134 0.000 2.435 135 K HA 0.439 4.761 4.320 0.003 0.000 0.251 135 K C -0.654 175.719 176.600 -0.377 0.000 0.954 135 K CA -0.585 55.595 56.287 -0.178 0.000 0.820 135 K CB 2.241 34.648 32.500 -0.155 0.000 1.292 135 K HN -0.092 nan 8.250 nan 0.000 0.436 136 I N 2.120 122.566 120.570 -0.206 0.000 2.377 136 I HA 0.339 4.511 4.170 0.003 0.000 0.293 136 I C -0.629 175.468 176.117 -0.034 0.000 0.987 136 I CA -0.891 60.260 61.300 -0.247 0.000 1.185 136 I CB 0.881 38.808 38.000 -0.123 0.000 1.341 136 I HN 0.378 nan 8.210 nan 0.000 0.455 137 Y N 3.605 123.954 120.300 0.081 0.000 2.341 137 Y HA 0.503 5.055 4.550 0.003 0.000 0.337 137 Y C 0.655 176.763 175.900 0.346 0.000 1.014 137 Y CA -0.952 57.285 58.100 0.228 0.000 1.111 137 Y CB 2.015 40.565 38.460 0.150 0.000 1.194 137 Y HN 0.500 nan 8.280 nan 0.000 0.462 138 T N 1.025 115.891 114.554 0.520 0.000 2.924 138 T HA 0.686 5.038 4.350 0.003 0.000 0.291 138 T C -0.810 173.969 174.700 0.131 0.000 1.045 138 T CA -1.007 61.267 62.100 0.291 0.000 1.015 138 T CB 2.184 71.133 68.868 0.135 0.000 1.103 138 T HN 0.713 nan 8.240 nan 0.000 0.496 139 M N 2.034 121.479 119.600 -0.258 0.000 2.327 139 M HA 0.628 5.110 4.480 0.003 0.000 0.298 139 M C -1.169 175.016 176.300 -0.192 0.000 1.065 139 M CA -0.123 54.954 55.300 -0.373 0.000 0.916 139 M CB 1.999 33.988 32.600 -1.018 0.000 1.630 139 M HN 1.055 nan 8.290 nan 0.000 0.442 140 T N 1.511 116.001 114.554 -0.107 0.000 2.718 140 T HA 0.576 4.928 4.350 0.003 0.000 0.306 140 T C -1.605 173.025 174.700 -0.117 0.000 1.485 140 T CA -0.350 61.679 62.100 -0.119 0.000 0.997 140 T CB 2.114 70.868 68.868 -0.190 0.000 1.504 140 T HN 0.694 nan 8.240 nan 0.000 0.497 141 T N 2.226 116.702 114.554 -0.131 0.000 2.824 141 T HA 0.694 5.046 4.350 0.003 0.000 0.282 141 T C -1.530 173.020 174.700 -0.251 0.000 0.993 141 T CA -0.232 61.805 62.100 -0.104 0.000 0.967 141 T CB 0.539 69.443 68.868 0.060 0.000 0.960 141 T HN 0.433 nan 8.240 nan 0.000 0.441 142 Y N 1.492 121.755 120.300 -0.062 0.000 2.528 142 Y HA 0.550 5.101 4.550 0.002 0.000 0.335 142 Y C 0.889 176.639 175.900 -0.250 0.000 1.093 142 Y CA -0.992 57.079 58.100 -0.049 0.000 1.134 142 Y CB 1.512 39.955 38.460 -0.028 0.000 1.253 142 Y HN 0.573 nan 8.280 nan 0.000 0.478 143 H N 0.123 119.282 119.070 0.149 0.000 2.821 143 H HA 0.198 4.755 4.556 0.003 0.000 0.373 143 H C 0.022 175.385 175.328 0.059 0.000 1.165 143 H CA -0.631 55.456 56.048 0.065 0.000 1.154 143 H CB 2.181 31.941 29.762 -0.004 0.000 1.765 143 H HN 0.799 nan 8.280 nan 0.000 0.549 144 E N 0.738 121.024 120.200 0.144 0.000 2.130 144 E HA -0.159 4.193 4.350 0.003 0.000 0.196 144 E C 0.532 177.172 176.600 0.067 0.000 0.998 144 E CA 1.123 57.567 56.400 0.073 0.000 0.806 144 E CB 0.329 30.057 29.700 0.046 0.000 0.738 144 E HN 0.213 nan 8.360 nan 0.000 0.459 145 R N -0.509 120.036 120.500 0.075 0.000 2.668 145 R HA 0.268 4.610 4.340 0.003 0.000 0.435 145 R C 0.711 177.031 176.300 0.033 0.000 1.059 145 R CA -0.127 55.998 56.100 0.042 0.000 1.073 145 R CB 0.107 30.416 30.300 0.016 0.000 1.401 145 R HN 0.209 nan 8.270 nan 0.000 0.590 146 I N -0.750 119.867 120.570 0.080 0.000 4.701 146 I HA -0.476 3.696 4.170 0.003 0.000 0.046 146 I C 1.376 177.421 176.117 -0.120 0.000 0.626 146 I CA 2.526 63.853 61.300 0.046 0.000 0.723 146 I CB -1.427 36.594 38.000 0.036 0.000 0.675 146 I HN 0.254 nan 8.210 nan 0.000 0.157 147 T N 0.245 114.717 114.554 -0.136 0.000 3.086 147 T HA 0.348 4.700 4.350 0.003 0.000 0.250 147 T C 0.392 174.962 174.700 -0.216 0.000 1.074 147 T CA 0.264 62.234 62.100 -0.217 0.000 0.988 147 T CB -0.031 68.756 68.868 -0.134 0.000 0.988 147 T HN 0.739 nan 8.240 nan 0.000 0.530 148 R N -0.688 119.721 120.500 -0.153 0.000 2.752 148 R HA 0.682 5.024 4.340 0.003 0.000 0.271 148 R C -0.046 176.243 176.300 -0.019 0.000 1.026 148 R CA -0.617 55.423 56.100 -0.100 0.000 0.901 148 R CB 0.517 30.783 30.300 -0.056 0.000 1.243 148 R HN 0.342 nan 8.270 nan 0.000 0.463 149 G N 0.905 109.716 108.800 0.018 0.000 2.685 149 G HA2 -0.190 3.772 3.960 0.003 0.000 0.387 149 G HA3 -0.190 3.772 3.960 0.003 0.000 0.387 149 G C -1.242 173.740 174.900 0.137 0.000 1.324 149 G CA -0.227 44.912 45.100 0.064 0.000 0.878 149 G HN 0.777 nan 8.290 nan 0.000 0.527 150 K N 0.171 120.628 120.400 0.095 0.000 2.401 150 K HA 0.334 4.656 4.320 0.003 0.000 0.278 150 K C 0.943 177.572 176.600 0.048 0.000 1.018 150 K CA -0.317 56.014 56.287 0.073 0.000 0.981 150 K CB 0.385 32.900 32.500 0.026 0.000 0.933 150 K HN 0.677 nan 8.250 nan 0.000 0.477 151 R N 2.053 122.540 120.500 -0.023 0.000 2.438 151 R HA 0.104 4.446 4.340 0.003 0.000 0.287 151 R C -1.113 175.080 176.300 -0.178 0.000 1.077 151 R CA -0.045 55.859 56.100 -0.327 0.000 1.034 151 R CB 0.766 30.922 30.300 -0.240 0.000 0.993 151 R HN 0.503 nan 8.270 nan 0.000 0.459 152 S N 3.483 119.078 115.700 -0.175 0.000 2.707 152 S HA 0.205 4.677 4.470 0.003 0.000 0.312 152 S C -1.554 173.046 174.600 0.001 0.000 1.116 152 S CA -0.908 57.269 58.200 -0.038 0.000 1.078 152 S CB 1.437 64.655 63.200 0.030 0.000 0.997 152 S HN 0.572 nan 8.310 nan 0.000 0.477 153 D N 2.622 123.008 120.400 -0.022 0.000 2.225 153 D HA 0.542 5.184 4.640 0.003 0.000 0.248 153 D C -0.029 176.291 176.300 0.035 0.000 1.096 153 D CA -0.126 53.870 54.000 -0.007 0.000 0.863 153 D CB 1.551 42.326 40.800 -0.042 0.000 1.156 153 D HN 0.381 nan 8.370 nan 0.000 0.450 154 V N -0.692 119.267 119.914 0.076 0.000 3.114 154 V HA 0.660 4.782 4.120 0.003 0.000 0.308 154 V C -0.684 175.484 176.094 0.123 0.000 1.168 154 V CA -0.925 61.452 62.300 0.127 0.000 1.015 154 V CB 1.875 33.836 31.823 0.231 0.000 1.050 154 V HN 0.180 nan 8.190 nan 0.000 0.433 155 V N 2.257 122.268 119.914 0.162 0.000 2.472 155 V HA 0.544 4.666 4.120 0.003 0.000 0.290 155 V C 0.019 176.284 176.094 0.285 0.000 1.037 155 V CA -0.240 62.189 62.300 0.215 0.000 0.908 155 V CB 1.408 33.363 31.823 0.221 0.000 0.985 155 V HN 1.043 nan 8.190 nan 0.000 0.454 156 E N 2.876 123.314 120.200 0.396 0.000 2.195 156 E HA 0.580 4.932 4.350 0.003 0.000 0.271 156 E C -1.403 175.512 176.600 0.524 0.000 0.923 156 E CA -0.733 55.968 56.400 0.502 0.000 0.790 156 E CB 2.602 32.780 29.700 0.797 0.000 1.155 156 E HN 0.414 nan 8.360 nan 0.000 0.402 157 V N 2.665 122.757 119.914 0.298 0.000 2.394 157 V HA 0.329 4.451 4.120 0.003 0.000 0.282 157 V C -0.958 175.199 176.094 0.105 0.000 1.031 157 V CA -0.668 61.810 62.300 0.298 0.000 0.881 157 V CB 0.295 32.210 31.823 0.155 0.000 0.982 157 V HN 0.599 nan 8.190 nan 0.000 0.451 158 W N 1.745 123.084 121.300 0.064 0.000 2.761 158 W HA 0.477 5.137 4.660 0.000 0.000 0.340 158 W C -0.142 176.380 176.519 0.005 0.000 1.072 158 W CA -0.871 56.499 57.345 0.042 0.000 1.215 158 W CB 1.247 30.770 29.460 0.104 0.000 1.420 158 W HN 0.568 nan 8.180 nan 0.000 0.519 159 D N 1.045 121.559 120.400 0.189 0.000 2.390 159 D HA 0.337 4.979 4.640 0.003 0.000 0.249 159 D C 1.038 177.446 176.300 0.180 0.000 1.144 159 D CA 0.468 54.547 54.000 0.131 0.000 0.880 159 D CB 1.571 42.420 40.800 0.082 0.000 1.182 159 D HN 0.428 nan 8.370 nan 0.000 0.451 160 A N 3.530 126.431 122.820 0.135 0.000 1.968 160 A HA -0.107 4.215 4.320 0.003 0.000 0.217 160 A C 1.590 179.287 177.584 0.189 0.000 1.169 160 A CA 1.064 53.207 52.037 0.176 0.000 0.638 160 A CB -0.081 19.044 19.000 0.208 0.000 0.812 160 A HN 0.642 nan 8.150 nan 0.000 0.446 161 D N -0.648 119.833 120.400 0.136 0.000 2.216 161 D HA 0.008 4.650 4.640 0.003 0.000 0.208 161 D C 1.555 177.916 176.300 0.103 0.000 0.960 161 D CA 0.753 54.815 54.000 0.103 0.000 0.861 161 D CB -0.032 40.809 40.800 0.068 0.000 0.985 161 D HN 0.155 nan 8.370 nan 0.000 0.493 162 K N 0.446 120.914 120.400 0.112 0.000 2.379 162 K HA 0.186 4.508 4.320 0.003 0.000 0.194 162 K C 0.651 177.353 176.600 0.170 0.000 1.031 162 K CA -0.158 56.198 56.287 0.115 0.000 1.037 162 K CB 0.553 33.104 32.500 0.086 0.000 0.824 162 K HN 0.163 nan 8.250 nan 0.000 0.516 163 L N 2.445 123.802 121.223 0.223 0.000 3.739 163 L HA -0.221 4.121 4.340 0.003 0.000 0.442 163 L C -0.248 176.934 176.870 0.520 0.000 1.241 163 L CA 0.757 55.799 54.840 0.337 0.000 0.819 163 L CB -2.311 39.877 42.059 0.216 0.000 1.679 163 L HN 0.212 nan 8.230 nan 0.000 0.889 164 T N -3.171 111.633 114.554 0.417 0.000 2.912 164 T HA 0.593 4.945 4.350 0.003 0.000 0.288 164 T C -0.430 174.154 174.700 -0.193 0.000 1.030 164 T CA -0.794 61.426 62.100 0.199 0.000 1.020 164 T CB 2.337 71.246 68.868 0.068 0.000 1.056 164 T HN 0.147 nan 8.240 nan 0.000 0.480 165 F N 1.522 120.885 119.950 -0.979 0.000 2.484 165 F HA 0.342 4.871 4.527 0.004 0.000 0.360 165 F C 1.021 176.485 175.800 -0.561 0.000 1.101 165 F CA -0.195 56.994 58.000 -1.352 0.000 1.251 165 F CB 0.700 38.994 39.000 -1.177 0.000 1.132 165 F HN 0.843 nan 8.300 nan 0.000 0.570 166 E N 2.791 122.196 120.200 -1.325 0.000 2.357 166 E HA 0.137 4.489 4.350 0.003 0.000 0.202 166 E C -0.470 175.474 176.600 -1.093 0.000 0.855 166 E CA -0.157 55.707 56.400 -0.893 0.000 1.048 166 E CB 0.638 30.084 29.700 -0.424 0.000 1.037 166 E HN 0.471 nan 8.360 nan 0.000 0.499 167 K N 1.025 120.716 120.400 -1.181 0.000 2.523 167 K HA 0.217 4.539 4.320 0.003 0.000 0.257 167 K C -1.837 174.648 176.600 -0.193 0.000 0.932 167 K CA -0.446 55.519 56.287 -0.535 0.000 0.812 167 K CB 2.428 34.795 32.500 -0.223 0.000 1.326 167 K HN -0.101 nan 8.250 nan 0.000 0.433 168 E N 4.466 124.762 120.200 0.158 0.000 2.171 168 E HA 0.376 4.728 4.350 0.003 0.000 0.271 168 E C -1.161 175.525 176.600 0.143 0.000 0.916 168 E CA -0.691 55.872 56.400 0.271 0.000 0.774 168 E CB 1.049 30.934 29.700 0.309 0.000 1.128 168 E HN 0.468 nan 8.360 nan 0.000 0.403 169 I N 3.313 123.969 120.570 0.143 0.000 2.389 169 I HA 0.190 4.362 4.170 0.003 0.000 0.288 169 I C -0.252 175.930 176.117 0.108 0.000 0.999 169 I CA -0.680 60.686 61.300 0.109 0.000 1.129 169 I CB 1.949 40.010 38.000 0.102 0.000 1.288 169 I HN 0.415 nan 8.210 nan 0.000 0.444 170 S N 7.022 122.768 115.700 0.078 0.000 2.549 170 S HA 0.481 4.953 4.470 0.003 0.000 0.279 170 S C -0.103 174.495 174.600 -0.003 0.000 1.321 170 S CA -0.404 57.819 58.200 0.039 0.000 1.054 170 S CB 0.463 63.673 63.200 0.017 0.000 0.899 170 S HN 0.326 nan 8.310 nan 0.000 0.497 171 L N 4.077 125.260 121.223 -0.067 0.000 2.322 171 L HA 0.567 4.909 4.340 0.003 0.000 0.269 171 L C -2.064 174.626 176.870 -0.299 0.000 1.012 171 L CA -2.602 52.091 54.840 -0.244 0.000 0.815 171 L CB 1.081 43.062 42.059 -0.130 0.000 1.295 171 L HN 0.378 nan 8.230 nan 0.000 0.438 172 P HA 0.114 nan 4.420 nan 0.000 0.272 172 P C -2.533 174.670 177.300 -0.161 0.000 1.223 172 P CA -1.376 61.556 63.100 -0.281 0.000 0.784 172 P CB -0.072 31.438 31.700 -0.316 0.000 0.923 173 P HA 0.106 nan 4.420 nan 0.000 0.225 173 P C 0.041 177.327 177.300 -0.023 0.000 1.768 173 P CA 0.179 63.246 63.100 -0.055 0.000 0.943 173 P CB -0.575 31.100 31.700 -0.042 0.000 1.936 174 K N 0.023 120.409 120.400 -0.023 0.000 2.684 174 K HA 0.179 4.501 4.320 0.003 0.000 0.189 174 K C 0.240 176.856 176.600 0.026 0.000 1.154 174 K CA -0.746 55.551 56.287 0.016 0.000 1.109 174 K CB 0.091 32.606 32.500 0.025 0.000 0.826 174 K HN -0.044 nan 8.250 nan 0.000 0.501 175 R N 0.522 121.022 120.500 -0.001 0.000 2.679 175 R HA 0.188 4.530 4.340 0.003 0.000 0.268 175 R C 0.056 176.357 176.300 0.003 0.000 1.044 175 R CA -0.539 55.551 56.100 -0.016 0.000 1.105 175 R CB 0.401 30.665 30.300 -0.060 0.000 0.989 175 R HN 0.026 nan 8.270 nan 0.000 0.447 176 V N 2.953 122.853 119.914 -0.024 0.000 2.599 176 V HA 0.008 4.130 4.120 0.003 0.000 0.300 176 V C -0.375 175.737 176.094 0.030 0.000 1.034 176 V CA 0.490 62.821 62.300 0.053 0.000 1.115 176 V CB 0.400 32.251 31.823 0.047 0.000 0.934 176 V HN 0.848 nan 8.190 nan 0.000 0.485 177 Q N 5.344 125.235 119.800 0.152 0.000 2.372 177 Q HA 0.714 5.056 4.340 0.003 0.000 0.259 177 Q C 0.064 176.210 176.000 0.243 0.000 0.993 177 Q CA 0.084 56.005 55.803 0.195 0.000 0.854 177 Q CB 1.799 30.700 28.738 0.273 0.000 1.231 177 Q HN 1.077 nan 8.270 nan 0.000 0.462 178 G N 1.316 110.286 108.800 0.283 0.000 2.349 178 G HA2 0.264 4.226 3.960 0.003 0.000 0.294 178 G HA3 0.264 4.226 3.960 0.003 0.000 0.294 178 G C -1.282 173.794 174.900 0.292 0.000 1.380 178 G CA -1.035 44.248 45.100 0.305 0.000 0.811 178 G HN 0.413 nan 8.290 nan 0.000 0.519 179 L N 0.586 121.947 121.223 0.230 0.000 2.482 179 L HA 0.162 4.504 4.340 0.003 0.000 0.273 179 L C 0.513 177.423 176.870 0.066 0.000 1.228 179 L CA -0.484 54.379 54.840 0.038 0.000 0.827 179 L CB 0.337 42.352 42.059 -0.073 0.000 1.099 179 L HN 0.453 nan 8.230 nan 0.000 0.494 180 N N 1.855 120.443 118.700 -0.188 0.000 3.254 180 N HA 0.088 4.830 4.740 0.003 0.000 0.308 180 N C -0.816 174.674 175.510 -0.034 0.000 1.281 180 N CA 0.063 52.997 53.050 -0.194 0.000 1.212 180 N CB -0.118 38.175 38.487 -0.323 0.000 1.478 180 N HN 0.351 nan 8.380 nan 0.000 0.548 181 Y N 0.507 120.912 120.300 0.176 0.000 2.425 181 Y HA -0.034 4.518 4.550 0.004 0.000 0.331 181 Y C 1.738 177.747 175.900 0.182 0.000 1.157 181 Y CA -0.301 57.921 58.100 0.204 0.000 1.372 181 Y CB 0.806 39.421 38.460 0.258 0.000 1.253 181 Y HN 0.191 nan 8.280 nan 0.000 0.536 182 D N 2.485 123.068 120.400 0.306 0.000 2.133 182 D HA -0.163 4.479 4.640 0.003 0.000 0.195 182 D C 2.116 178.532 176.300 0.193 0.000 0.997 182 D CA 1.682 55.812 54.000 0.216 0.000 0.840 182 D CB -0.383 40.518 40.800 0.168 0.000 0.947 182 D HN 0.895 nan 8.370 nan 0.000 0.452 183 G N -0.101 108.809 108.800 0.185 0.000 2.776 183 G HA2 -0.075 3.887 3.960 0.003 0.000 0.209 183 G HA3 -0.075 3.887 3.960 0.003 0.000 0.209 183 G C 1.454 176.344 174.900 -0.016 0.000 1.145 183 G CA -0.030 45.114 45.100 0.074 0.000 0.791 183 G HN 0.271 nan 8.290 nan 0.000 0.530 184 L N -1.310 119.951 121.223 0.065 0.000 2.418 184 L HA 0.359 4.701 4.340 0.003 0.000 0.218 184 L C 0.172 177.090 176.870 0.079 0.000 1.125 184 L CA 0.128 54.948 54.840 -0.032 0.000 0.835 184 L CB 0.237 42.316 42.059 0.034 0.000 0.953 184 L HN 0.168 nan 8.230 nan 0.000 0.454 185 F N 1.058 120.988 119.950 -0.033 0.000 3.164 185 F HA 0.459 4.988 4.527 0.003 0.000 0.375 185 F C -0.390 175.409 175.800 -0.000 0.000 1.257 185 F CA -0.805 57.182 58.000 -0.023 0.000 1.171 185 F CB 0.379 39.412 39.000 0.055 0.000 1.588 185 F HN -0.236 nan 8.300 nan 0.000 0.604 186 R N 2.780 123.134 120.500 -0.244 0.000 3.045 186 R HA 0.620 4.962 4.340 0.003 0.000 0.245 186 R C -1.108 175.021 176.300 -0.285 0.000 1.333 186 R CA -0.814 55.145 56.100 -0.234 0.000 1.036 186 R CB 1.951 32.164 30.300 -0.145 0.000 1.340 186 R HN 0.702 nan 8.270 nan 0.000 0.488 187 Q N -0.784 118.914 119.800 -0.170 0.000 2.462 187 Q HA 0.398 4.740 4.340 0.003 0.000 0.285 187 Q C -0.951 175.028 176.000 -0.035 0.000 1.035 187 Q CA -0.898 54.839 55.803 -0.110 0.000 0.799 187 Q CB 1.657 30.360 28.738 -0.058 0.000 1.452 187 Q HN 0.613 nan 8.270 nan 0.000 0.404 188 T N -0.947 113.627 114.554 0.033 0.000 2.856 188 T HA 0.084 4.436 4.350 0.003 0.000 0.306 188 T C 0.998 175.739 174.700 0.068 0.000 1.062 188 T CA 0.427 62.583 62.100 0.094 0.000 1.083 188 T CB 0.735 69.717 68.868 0.191 0.000 0.984 188 T HN 0.621 nan 8.240 nan 0.000 0.542 189 T N 1.520 116.118 114.554 0.073 0.000 2.759 189 T HA -0.148 4.204 4.350 0.003 0.000 0.269 189 T C 1.614 176.345 174.700 0.051 0.000 1.042 189 T CA 1.816 63.951 62.100 0.058 0.000 1.140 189 T CB -0.588 68.319 68.868 0.065 0.000 0.864 189 T HN 0.947 nan 8.240 nan 0.000 0.455 190 D N 0.567 121.005 120.400 0.062 0.000 2.371 190 D HA 0.116 4.758 4.640 0.003 0.000 0.221 190 D C 1.569 177.881 176.300 0.021 0.000 0.986 190 D CA 0.889 54.916 54.000 0.045 0.000 0.899 190 D CB -0.853 39.982 40.800 0.058 0.000 0.902 190 D HN 0.482 nan 8.370 nan 0.000 0.530 191 G N 0.613 109.427 108.800 0.023 0.000 2.184 191 G HA2 -0.402 3.560 3.960 0.003 0.000 0.264 191 G HA3 -0.402 3.560 3.960 0.003 0.000 0.264 191 G C 1.092 175.955 174.900 -0.062 0.000 0.975 191 G CA 0.583 45.688 45.100 0.008 0.000 0.642 191 G HN 0.482 nan 8.290 nan 0.000 0.536 192 K N -1.127 119.189 120.400 -0.139 0.000 2.365 192 K HA 0.310 4.632 4.320 0.003 0.000 0.197 192 K C 0.010 176.100 176.600 -0.851 0.000 1.042 192 K CA 0.499 56.515 56.287 -0.451 0.000 0.987 192 K CB 0.185 32.384 32.500 -0.503 0.000 0.779 192 K HN 0.398 nan 8.250 nan 0.000 0.484 193 F N 0.341 120.259 119.950 -0.055 0.000 2.547 193 F HA 0.394 4.923 4.527 0.003 0.000 0.316 193 F C -0.068 175.642 175.800 -0.150 0.000 1.121 193 F CA -1.090 56.852 58.000 -0.097 0.000 0.911 193 F CB 1.266 40.226 39.000 -0.067 0.000 1.179 193 F HN -0.281 nan 8.300 nan 0.000 0.443 194 I N 3.574 124.106 120.570 -0.063 0.000 2.395 194 I HA 0.394 4.566 4.170 0.003 0.000 0.289 194 I C -0.758 175.286 176.117 -0.121 0.000 1.023 194 I CA -0.665 60.530 61.300 -0.176 0.000 1.350 194 I CB 1.184 39.020 38.000 -0.273 0.000 1.409 194 I HN 0.231 nan 8.210 nan 0.000 0.507 195 V N 7.469 127.260 119.914 -0.206 0.000 2.407 195 V HA 0.468 4.590 4.120 0.003 0.000 0.291 195 V C -0.395 175.572 176.094 -0.213 0.000 1.018 195 V CA -0.603 61.521 62.300 -0.293 0.000 0.842 195 V CB 1.428 32.891 31.823 -0.602 0.000 0.996 195 V HN 0.533 nan 8.190 nan 0.000 0.426 196 L N 2.352 123.509 121.223 -0.110 0.000 2.371 196 L HA 0.891 5.233 4.340 0.003 0.000 0.262 196 L C -0.648 176.175 176.870 -0.078 0.000 1.006 196 L CA -0.977 53.867 54.840 0.007 0.000 0.818 196 L CB 1.889 44.064 42.059 0.195 0.000 1.354 196 L HN 0.466 nan 8.230 nan 0.000 0.415 197 Q N 1.761 121.474 119.800 -0.144 0.000 2.267 197 Q HA 0.477 4.819 4.340 0.003 0.000 0.255 197 Q C -1.180 174.751 176.000 -0.115 0.000 0.923 197 Q CA 0.194 55.856 55.803 -0.234 0.000 0.925 197 Q CB 0.903 29.307 28.738 -0.557 0.000 1.195 197 Q HN 0.737 nan 8.270 nan 0.000 0.417 198 N N 1.834 120.521 118.700 -0.021 0.000 2.430 198 N HA 0.793 5.535 4.740 0.003 0.000 0.298 198 N C -1.541 174.065 175.510 0.160 0.000 1.130 198 N CA -0.386 52.703 53.050 0.065 0.000 0.894 198 N CB 1.949 40.491 38.487 0.091 0.000 1.209 198 N HN 0.623 nan 8.380 nan 0.000 0.503 199 A N -0.117 122.810 122.820 0.178 0.000 2.456 199 A HA 0.438 4.760 4.320 0.003 0.000 0.288 199 A C 0.190 177.854 177.584 0.134 0.000 1.042 199 A CA -0.567 51.600 52.037 0.217 0.000 0.738 199 A CB 0.612 19.806 19.000 0.323 0.000 1.266 199 A HN 0.619 nan 8.150 nan 0.000 0.407 200 S N 1.716 117.479 115.700 0.104 0.000 2.578 200 S HA 0.203 4.675 4.470 0.003 0.000 0.228 200 S C -0.554 174.080 174.600 0.056 0.000 1.022 200 S CA 0.530 58.773 58.200 0.072 0.000 0.967 200 S CB -0.396 62.839 63.200 0.058 0.000 0.914 200 S HN 0.607 nan 8.310 nan 0.000 0.515 201 P HA 0.475 nan 4.420 nan 0.000 0.261 201 P C 0.353 177.695 177.300 0.070 0.000 1.268 201 P CA 0.021 63.158 63.100 0.061 0.000 0.833 201 P CB -0.073 31.646 31.700 0.031 0.000 1.231 202 A N 1.447 124.305 122.820 0.063 0.000 2.540 202 A HA 0.342 4.664 4.320 0.003 0.000 0.239 202 A C 0.741 178.393 177.584 0.113 0.000 1.061 202 A CA 0.378 52.458 52.037 0.071 0.000 0.758 202 A CB -0.293 18.741 19.000 0.056 0.000 0.991 202 A HN 0.391 nan 8.150 nan 0.000 0.502 203 T N 0.109 114.746 114.554 0.138 0.000 2.907 203 T HA 0.716 5.068 4.350 0.003 0.000 0.284 203 T C -0.028 174.758 174.700 0.144 0.000 1.004 203 T CA 0.125 62.346 62.100 0.202 0.000 1.063 203 T CB 1.096 70.162 68.868 0.330 0.000 0.992 203 T HN 1.827 nan 8.240 nan 0.000 0.483 204 S N 1.665 117.443 115.700 0.130 0.000 2.615 204 S HA 0.669 5.141 4.470 0.003 0.000 0.269 204 S C -1.251 173.393 174.600 0.074 0.000 1.161 204 S CA -1.163 57.096 58.200 0.099 0.000 0.817 204 S CB 0.818 64.077 63.200 0.098 0.000 1.131 204 S HN 0.804 nan 8.310 nan 0.000 0.467 205 I N 1.321 121.929 120.570 0.064 0.000 2.377 205 I HA 0.590 4.762 4.170 0.003 0.000 0.293 205 I C 0.692 176.820 176.117 0.019 0.000 0.987 205 I CA -0.636 60.675 61.300 0.018 0.000 1.185 205 I CB 1.741 39.761 38.000 0.032 0.000 1.341 205 I HN 0.925 nan 8.210 nan 0.000 0.455 206 G N 6.965 115.774 108.800 0.016 0.000 2.371 206 G HA2 0.653 4.615 3.960 0.003 0.000 0.326 206 G HA3 0.653 4.615 3.960 0.003 0.000 0.326 206 G C -0.663 174.114 174.900 -0.204 0.000 1.127 206 G CA -0.365 44.716 45.100 -0.031 0.000 0.885 206 G HN 0.339 nan 8.290 nan 0.000 0.477 207 I N 1.953 122.253 120.570 -0.450 0.000 2.406 207 I HA 0.315 4.487 4.170 0.003 0.000 0.290 207 I C -0.369 175.574 176.117 -0.289 0.000 0.999 207 I CA -0.969 60.159 61.300 -0.287 0.000 1.124 207 I CB 1.409 39.260 38.000 -0.249 0.000 1.289 207 I HN 0.044 nan 8.210 nan 0.000 0.441 208 V N 5.091 124.972 119.914 -0.055 0.000 2.417 208 V HA 0.261 4.383 4.120 0.003 0.000 0.291 208 V C -0.033 176.133 176.094 0.120 0.000 1.024 208 V CA -0.662 61.654 62.300 0.027 0.000 0.861 208 V CB 2.082 33.932 31.823 0.046 0.000 0.985 208 V HN 0.638 nan 8.190 nan 0.000 0.436 209 D N 4.058 124.539 120.400 0.136 0.000 2.336 209 D HA 0.160 4.802 4.640 0.003 0.000 0.249 209 D C 0.885 177.119 176.300 -0.110 0.000 1.213 209 D CA 0.031 54.057 54.000 0.043 0.000 0.870 209 D CB 1.947 42.836 40.800 0.148 0.000 1.076 209 D HN 0.251 nan 8.370 nan 0.000 0.483 210 V N 4.624 124.391 119.914 -0.245 0.000 2.358 210 V HA -0.210 3.912 4.120 0.003 0.000 0.246 210 V C 2.465 178.483 176.094 -0.127 0.000 1.047 210 V CA 1.999 64.179 62.300 -0.201 0.000 1.035 210 V CB -0.702 30.982 31.823 -0.231 0.000 0.658 210 V HN 0.697 nan 8.190 nan 0.000 0.452 211 A N -0.065 122.665 122.820 -0.151 0.000 1.877 211 A HA -0.239 4.083 4.320 0.003 0.000 0.216 211 A C 2.277 179.827 177.584 -0.056 0.000 1.186 211 A CA 2.013 53.994 52.037 -0.093 0.000 0.620 211 A CB -0.417 18.521 19.000 -0.104 0.000 0.822 211 A HN 0.542 nan 8.150 nan 0.000 0.443 212 K N -1.658 118.715 120.400 -0.045 0.000 2.296 212 K HA 0.152 4.474 4.320 0.003 0.000 0.200 212 K C 0.985 177.584 176.600 -0.002 0.000 1.048 212 K CA 0.488 56.769 56.287 -0.010 0.000 0.966 212 K CB -0.171 32.338 32.500 0.016 0.000 0.754 212 K HN 0.711 nan 8.250 nan 0.000 0.466 213 G N 2.746 111.539 108.800 -0.012 0.000 2.272 213 G HA2 -0.195 3.767 3.960 0.003 0.000 0.280 213 G HA3 -0.195 3.767 3.960 0.003 0.000 0.280 213 G C -0.912 174.012 174.900 0.039 0.000 1.067 213 G CA 0.277 45.379 45.100 0.004 0.000 0.902 213 G HN 0.256 nan 8.290 nan 0.000 0.500 214 D N -1.508 118.926 120.400 0.057 0.000 2.732 214 D HA 0.382 5.024 4.640 0.003 0.000 0.229 214 D C -0.571 175.816 176.300 0.145 0.000 1.152 214 D CA -0.630 53.429 54.000 0.099 0.000 0.854 214 D CB 1.144 41.994 40.800 0.083 0.000 1.590 214 D HN 0.114 nan 8.370 nan 0.000 0.468 215 Y N 1.604 121.928 120.300 0.040 0.000 2.436 215 Y HA 0.241 4.793 4.550 0.003 0.000 0.343 215 Y C 1.145 177.071 175.900 0.043 0.000 1.008 215 Y CA 0.182 58.307 58.100 0.043 0.000 1.241 215 Y CB 0.603 39.084 38.460 0.034 0.000 1.153 215 Y HN 0.185 nan 8.280 nan 0.000 0.521 216 V N 1.232 121.050 119.914 -0.161 0.000 3.604 216 V HA 0.406 4.528 4.120 0.003 0.000 0.277 216 V C -0.406 175.599 176.094 -0.149 0.000 1.399 216 V CA 0.407 62.660 62.300 -0.077 0.000 1.034 216 V CB 0.463 32.282 31.823 -0.006 0.000 0.824 216 V HN 0.624 nan 8.190 nan 0.000 0.439 217 E N -0.035 119.961 120.200 -0.341 0.000 2.363 217 E HA 0.432 4.784 4.350 0.003 0.000 0.281 217 E C -2.161 174.273 176.600 -0.278 0.000 0.953 217 E CA -0.300 55.963 56.400 -0.227 0.000 0.778 217 E CB 1.942 31.530 29.700 -0.187 0.000 1.220 217 E HN 0.197 nan 8.360 nan 0.000 0.431 218 D N 3.460 123.822 120.400 -0.064 0.000 2.471 218 D HA 0.291 4.933 4.640 0.003 0.000 0.245 218 D C -0.902 175.417 176.300 0.032 0.000 1.116 218 D CA -0.434 53.589 54.000 0.038 0.000 0.853 218 D CB 1.712 42.615 40.800 0.172 0.000 1.123 218 D HN 0.262 nan 8.370 nan 0.000 0.540 219 V N 4.447 124.382 119.914 0.036 0.000 2.276 219 V HA 0.051 4.173 4.120 0.003 0.000 0.249 219 V C 1.908 178.035 176.094 0.054 0.000 1.160 219 V CA -0.048 62.278 62.300 0.043 0.000 1.042 219 V CB 0.068 31.938 31.823 0.078 0.000 1.224 219 V HN 0.642 nan 8.190 nan 0.000 0.496 220 T N 0.648 115.228 114.554 0.044 0.000 3.035 220 T HA -0.088 4.264 4.350 0.003 0.000 0.268 220 T C 1.899 176.621 174.700 0.036 0.000 1.109 220 T CA 0.982 63.109 62.100 0.045 0.000 1.119 220 T CB 0.009 68.900 68.868 0.038 0.000 0.900 220 T HN 0.622 nan 8.240 nan 0.000 0.503 221 A N 1.564 124.399 122.820 0.024 0.000 2.076 221 A HA 0.355 4.677 4.320 0.003 0.000 0.220 221 A C 2.466 180.065 177.584 0.025 0.000 1.160 221 A CA 1.326 53.371 52.037 0.014 0.000 0.653 221 A CB -1.001 17.996 19.000 -0.005 0.000 0.801 221 A HN 0.761 nan 8.150 nan 0.000 0.455 222 A N -0.697 122.152 122.820 0.047 0.000 2.302 222 A HA 0.603 4.925 4.320 0.003 0.000 0.219 222 A C 1.147 178.779 177.584 0.080 0.000 1.243 222 A CA 0.486 52.564 52.037 0.067 0.000 0.856 222 A CB -0.938 18.119 19.000 0.094 0.000 0.893 222 A HN 0.977 nan 8.150 nan 0.000 0.491 223 A N -0.847 122.012 122.820 0.065 0.000 2.540 223 A HA 0.425 4.747 4.320 0.003 0.000 0.239 223 A C 1.664 179.286 177.584 0.063 0.000 1.061 223 A CA 0.691 52.770 52.037 0.069 0.000 0.758 223 A CB -0.574 18.455 19.000 0.049 0.000 0.991 223 A HN 1.962 nan 8.150 nan 0.000 0.502 224 G N 0.602 109.449 108.800 0.077 0.000 2.179 224 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 224 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 224 G C 0.399 175.348 174.900 0.082 0.000 0.977 224 G CA 0.401 45.534 45.100 0.056 0.000 0.641 224 G HN 1.168 nan 8.290 nan 0.000 0.533 225 c N -0.685 117.995 118.600 0.133 0.000 2.451 225 c HA 0.912 5.484 4.570 0.003 0.000 0.391 225 c C 0.230 174.523 174.090 0.339 0.000 1.286 225 c CA -0.790 55.642 56.329 0.171 0.000 1.935 225 c CB 1.401 43.983 42.510 0.119 0.000 2.188 225 c HN 0.519 nan 8.230 nan 0.000 0.523 226 W N 1.047 122.358 121.300 0.018 0.000 3.615 226 W HA 0.467 5.129 4.660 0.003 0.000 0.319 226 W C -0.547 175.987 176.519 0.025 0.000 1.172 226 W CA 0.244 57.599 57.345 0.016 0.000 1.240 226 W CB 1.578 31.034 29.460 -0.007 0.000 1.313 226 W HN 1.221 nan 8.180 nan 0.000 0.487 227 S N 1.951 117.366 115.700 -0.476 0.000 3.656 227 S HA -0.159 4.313 4.470 0.003 0.000 0.764 227 S C -1.932 172.592 174.600 -0.127 0.000 1.134 227 S CA -0.282 57.697 58.200 -0.368 0.000 1.138 227 S CB -1.054 62.023 63.200 -0.205 0.000 0.596 227 S HN 0.915 nan 8.310 nan 0.000 0.459 228 V N 2.077 121.932 119.914 -0.099 0.000 2.444 228 V HA 0.674 4.796 4.120 0.003 0.000 0.294 228 V C -0.189 175.916 176.094 0.018 0.000 1.022 228 V CA -0.489 61.774 62.300 -0.063 0.000 0.850 228 V CB 1.321 32.996 31.823 -0.246 0.000 0.992 228 V HN 0.790 nan 8.190 nan 0.000 0.426 229 I N 7.362 127.990 120.570 0.097 0.000 2.405 229 I HA 0.412 4.584 4.170 0.003 0.000 0.280 229 I C -2.486 173.667 176.117 0.059 0.000 1.027 229 I CA -1.792 59.564 61.300 0.094 0.000 1.161 229 I CB 1.725 39.819 38.000 0.156 0.000 1.300 229 I HN 0.424 nan 8.210 nan 0.000 0.463 230 P HA 0.110 nan 4.420 nan 0.000 0.271 230 P C -0.973 176.287 177.300 -0.066 0.000 1.218 230 P CA -0.377 62.745 63.100 0.038 0.000 0.780 230 P CB 0.442 32.163 31.700 0.034 0.000 0.901 231 Q N 3.993 123.710 119.800 -0.139 0.000 2.349 231 Q HA 0.159 4.501 4.340 0.003 0.000 0.254 231 Q C -1.680 174.369 176.000 0.081 0.000 0.980 231 Q CA -1.538 54.122 55.803 -0.239 0.000 0.924 231 Q CB 0.644 29.146 28.738 -0.394 0.000 1.209 231 Q HN 0.349 nan 8.270 nan 0.000 0.445 232 P HA -0.112 nan 4.420 nan 0.000 0.234 232 P C 0.347 177.737 177.300 0.151 0.000 1.167 232 P CA 0.865 64.059 63.100 0.157 0.000 0.763 232 P CB 0.242 32.033 31.700 0.151 0.000 0.835 233 N N -1.048 117.779 118.700 0.212 0.000 2.280 233 N HA 0.031 4.773 4.740 0.003 0.000 0.192 233 N C 0.283 175.864 175.510 0.119 0.000 1.109 233 N CA 0.105 53.246 53.050 0.153 0.000 0.855 233 N CB 0.170 38.755 38.487 0.163 0.000 0.974 233 N HN 0.058 nan 8.380 nan 0.000 0.482 234 R N 0.021 120.585 120.500 0.107 0.000 2.771 234 R HA 0.351 4.693 4.340 0.003 0.000 0.274 234 R C -1.932 174.407 176.300 0.065 0.000 0.987 234 R CA -1.604 54.539 56.100 0.072 0.000 0.908 234 R CB 2.228 32.562 30.300 0.055 0.000 1.213 234 R HN -0.096 nan 8.270 nan 0.000 0.468 235 P HA -0.057 nan 4.420 nan 0.000 0.220 235 P C 0.008 177.366 177.300 0.097 0.000 1.152 235 P CA 1.153 64.296 63.100 0.073 0.000 0.812 235 P CB 0.462 32.203 31.700 0.069 0.000 0.792 236 R N -0.817 119.734 120.500 0.086 0.000 2.635 236 R HA 0.367 4.709 4.340 0.003 0.000 0.393 236 R C -0.426 175.914 176.300 0.067 0.000 1.070 236 R CA -0.044 56.122 56.100 0.110 0.000 1.118 236 R CB 0.836 31.195 30.300 0.098 0.000 1.341 236 R HN -0.017 nan 8.270 nan 0.000 0.628 237 S N 0.949 116.678 115.700 0.049 0.000 2.536 237 S HA 0.774 5.246 4.470 0.003 0.000 0.298 237 S C -0.841 173.773 174.600 0.022 0.000 1.083 237 S CA -0.666 57.497 58.200 -0.063 0.000 0.995 237 S CB 1.414 64.551 63.200 -0.104 0.000 1.058 237 S HN 0.320 nan 8.310 nan 0.000 0.488 238 F N -0.814 119.063 119.950 -0.122 0.000 2.713 238 F HA 0.770 5.300 4.527 0.004 0.000 0.311 238 F C -1.365 174.356 175.800 -0.130 0.000 1.141 238 F CA -1.341 56.576 58.000 -0.138 0.000 0.939 238 F CB 0.990 39.934 39.000 -0.093 0.000 1.325 238 F HN 0.383 nan 8.300 nan 0.000 0.453 239 M N 1.444 121.098 119.600 0.090 0.000 2.664 239 M HA 0.670 5.152 4.480 0.003 0.000 0.314 239 M C -0.758 175.643 176.300 0.168 0.000 1.200 239 M CA -0.786 54.535 55.300 0.036 0.000 0.916 239 M CB 2.510 35.100 32.600 -0.017 0.000 1.717 239 M HN 0.855 nan 8.290 nan 0.000 0.470 240 T N 1.015 115.635 114.554 0.109 0.000 2.903 240 T HA 0.712 5.064 4.350 0.003 0.000 0.299 240 T C -1.386 173.354 174.700 0.066 0.000 1.093 240 T CA -0.635 61.529 62.100 0.107 0.000 1.002 240 T CB 1.114 70.059 68.868 0.129 0.000 1.127 240 T HN 0.540 nan 8.240 nan 0.000 0.488 241 I N 3.101 123.713 120.570 0.070 0.000 2.315 241 I HA 0.391 4.563 4.170 0.003 0.000 0.291 241 I C 0.252 176.421 176.117 0.087 0.000 1.006 241 I CA -0.596 60.736 61.300 0.053 0.000 1.265 241 I CB 0.793 38.810 38.000 0.028 0.000 1.387 241 I HN 0.579 nan 8.210 nan 0.000 0.475 242 c N 3.522 122.148 118.600 0.043 0.000 2.407 242 c HA 0.417 4.989 4.570 0.003 0.000 0.366 242 c C 1.878 175.948 174.090 -0.033 0.000 1.213 242 c CA -0.461 55.879 56.329 0.018 0.000 2.011 242 c CB 1.307 43.813 42.510 -0.007 0.000 2.306 242 c HN 0.989 nan 8.230 nan 0.000 0.527 243 G N 0.585 109.362 108.800 -0.039 0.000 2.559 243 G HA2 -0.145 3.817 3.960 0.003 0.000 0.216 243 G HA3 -0.145 3.817 3.960 0.003 0.000 0.216 243 G C 0.931 175.744 174.900 -0.145 0.000 1.126 243 G CA 1.098 46.151 45.100 -0.079 0.000 0.778 243 G HN 0.925 nan 8.290 nan 0.000 0.543 244 D N -0.437 119.870 120.400 -0.156 0.000 2.340 244 D HA 0.144 4.786 4.640 0.003 0.000 0.220 244 D C 1.688 177.785 176.300 -0.339 0.000 1.039 244 D CA 0.613 54.495 54.000 -0.197 0.000 0.866 244 D CB -0.518 40.202 40.800 -0.134 0.000 0.913 244 D HN 0.408 nan 8.370 nan 0.000 0.523 245 G N -0.539 107.964 108.800 -0.494 0.000 2.143 245 G HA2 -0.151 3.811 3.960 0.003 0.000 0.249 245 G HA3 -0.151 3.811 3.960 0.003 0.000 0.249 245 G C 0.549 175.117 174.900 -0.554 0.000 0.981 245 G CA 0.193 44.671 45.100 -1.037 0.000 0.665 245 G HN 0.824 nan 8.290 nan 0.000 0.528 246 G N -1.187 107.463 108.800 -0.249 0.000 2.705 246 G HA2 0.762 4.724 3.960 0.003 0.000 0.299 246 G HA3 0.762 4.724 3.960 0.003 0.000 0.299 246 G C -0.461 174.417 174.900 -0.037 0.000 1.315 246 G CA -1.134 43.905 45.100 -0.102 0.000 1.045 246 G HN 0.645 nan 8.290 nan 0.000 0.517 247 L N -0.057 121.161 121.223 -0.008 0.000 2.346 247 L HA 0.473 4.815 4.340 0.003 0.000 0.276 247 L C -0.868 175.999 176.870 -0.006 0.000 1.006 247 L CA -0.849 53.994 54.840 0.006 0.000 0.817 247 L CB 2.041 44.121 42.059 0.034 0.000 1.272 247 L HN 0.338 nan 8.230 nan 0.000 0.421 248 L N 2.450 123.667 121.223 -0.009 0.000 2.272 248 L HA 0.498 4.840 4.340 0.003 0.000 0.289 248 L C -0.178 176.648 176.870 -0.074 0.000 1.032 248 L CA 0.456 55.275 54.840 -0.034 0.000 0.810 248 L CB 1.540 43.587 42.059 -0.021 0.000 1.205 248 L HN 0.488 nan 8.230 nan 0.000 0.422 249 T N 6.462 120.947 114.554 -0.114 0.000 2.795 249 T HA 0.579 4.931 4.350 0.003 0.000 0.282 249 T C -0.284 174.237 174.700 -0.298 0.000 0.980 249 T CA -0.242 61.736 62.100 -0.203 0.000 1.012 249 T CB 0.784 69.565 68.868 -0.145 0.000 0.936 249 T HN 0.326 nan 8.240 nan 0.000 0.457 250 I N 4.059 124.293 120.570 -0.559 0.000 2.406 250 I HA 0.363 4.535 4.170 0.003 0.000 0.290 250 I C -0.330 175.420 176.117 -0.612 0.000 0.999 250 I CA -0.910 60.005 61.300 -0.643 0.000 1.124 250 I CB 1.739 39.145 38.000 -0.991 0.000 1.289 250 I HN 0.541 nan 8.210 nan 0.000 0.441 251 N N 7.544 126.041 118.700 -0.338 0.000 2.476 251 N HA 0.466 5.208 4.740 0.003 0.000 0.257 251 N C -0.541 174.862 175.510 -0.178 0.000 0.970 251 N CA -0.479 52.438 53.050 -0.222 0.000 0.938 251 N CB 2.375 40.779 38.487 -0.139 0.000 1.144 251 N HN 0.438 nan 8.380 nan 0.000 0.500 252 L N 0.814 121.946 121.223 -0.152 0.000 2.375 252 L HA 0.450 4.792 4.340 0.003 0.000 0.271 252 L C 1.588 178.370 176.870 -0.145 0.000 1.107 252 L CA -0.675 54.062 54.840 -0.173 0.000 0.806 252 L CB 0.680 42.587 42.059 -0.253 0.000 1.146 252 L HN 0.430 nan 8.230 nan 0.000 0.447 253 G N 0.701 109.408 108.800 -0.154 0.000 2.621 253 G HA2 0.129 4.091 3.960 0.003 0.000 0.271 253 G HA3 0.129 4.091 3.960 0.003 0.000 0.271 253 G C 0.413 175.266 174.900 -0.079 0.000 1.236 253 G CA -0.393 44.651 45.100 -0.092 0.000 0.958 253 G HN 0.821 nan 8.290 nan 0.000 0.512 254 E N -0.287 119.925 120.200 0.021 0.000 2.478 254 E HA -0.079 4.273 4.350 0.003 0.000 0.198 254 E C 1.085 177.810 176.600 0.208 0.000 1.046 254 E CA 0.852 57.337 56.400 0.141 0.000 0.870 254 E CB 0.219 29.983 29.700 0.107 0.000 0.818 254 E HN 0.612 nan 8.360 nan 0.000 0.527 255 D N -0.875 119.564 120.400 0.066 0.000 2.339 255 D HA 0.036 4.678 4.640 0.003 0.000 0.217 255 D C 1.345 177.606 176.300 -0.066 0.000 1.050 255 D CA 0.627 54.671 54.000 0.074 0.000 0.856 255 D CB 0.204 41.015 40.800 0.019 0.000 0.922 255 D HN 0.138 nan 8.370 nan 0.000 0.518 256 G N 0.200 108.694 108.800 -0.509 0.000 2.179 256 G HA2 -0.314 3.648 3.960 0.003 0.000 0.260 256 G HA3 -0.314 3.648 3.960 0.003 0.000 0.260 256 G C 0.195 174.821 174.900 -0.456 0.000 0.977 256 G CA 0.276 44.776 45.100 -1.000 0.000 0.641 256 G HN 0.465 nan 8.290 nan 0.000 0.533 257 K N 0.108 120.351 120.400 -0.261 0.000 2.118 257 K HA 0.557 4.879 4.320 0.003 0.000 0.264 257 K C 0.690 177.199 176.600 -0.153 0.000 1.000 257 K CA -0.778 55.411 56.287 -0.163 0.000 0.929 257 K CB 1.927 34.369 32.500 -0.097 0.000 1.021 257 K HN 0.009 nan 8.250 nan 0.000 0.463 258 V N 2.710 122.555 119.914 -0.114 0.000 2.493 258 V HA -0.071 4.051 4.120 0.003 0.000 0.292 258 V C 1.007 177.044 176.094 -0.096 0.000 1.016 258 V CA 0.613 62.848 62.300 -0.109 0.000 1.097 258 V CB 0.539 32.309 31.823 -0.087 0.000 0.947 258 V HN 1.007 nan 8.190 nan 0.000 0.479 259 A N 4.397 127.155 122.820 -0.103 0.000 2.014 259 A HA 0.407 4.729 4.320 0.003 0.000 0.210 259 A C 0.975 178.516 177.584 -0.071 0.000 1.188 259 A CA 0.852 52.842 52.037 -0.078 0.000 0.731 259 A CB 0.168 19.125 19.000 -0.073 0.000 0.858 259 A HN 1.043 nan 8.150 nan 0.000 0.464 260 S N -1.561 114.086 115.700 -0.089 0.000 2.636 260 S HA 0.572 5.044 4.470 0.003 0.000 0.268 260 S C -1.183 173.353 174.600 -0.108 0.000 1.159 260 S CA -0.330 57.821 58.200 -0.081 0.000 0.815 260 S CB 0.870 64.031 63.200 -0.065 0.000 1.130 260 S HN 0.882 nan 8.310 nan 0.000 0.471 261 Q N -0.409 119.335 119.800 -0.092 0.000 2.575 261 Q HA 0.801 5.143 4.340 0.003 0.000 0.290 261 Q C -1.508 174.446 176.000 -0.077 0.000 0.963 261 Q CA -0.959 54.780 55.803 -0.108 0.000 0.783 261 Q CB 1.752 30.429 28.738 -0.101 0.000 1.467 261 Q HN 1.336 nan 8.270 nan 0.000 0.402 262 S N 0.424 116.078 115.700 -0.077 0.000 2.596 262 S HA 0.773 5.245 4.470 0.003 0.000 0.270 262 S C -1.215 173.359 174.600 -0.043 0.000 1.155 262 S CA -1.110 57.061 58.200 -0.049 0.000 0.827 262 S CB 2.073 65.252 63.200 -0.036 0.000 1.130 262 S HN 0.592 nan 8.310 nan 0.000 0.467 263 R N 1.563 122.046 120.500 -0.028 0.000 2.534 263 R HA 0.617 4.959 4.340 0.003 0.000 0.301 263 R C 0.103 176.397 176.300 -0.011 0.000 0.961 263 R CA -0.483 55.603 56.100 -0.023 0.000 0.871 263 R CB 1.812 32.097 30.300 -0.026 0.000 1.170 263 R HN 1.003 nan 8.270 nan 0.000 0.446 264 S N 1.700 117.398 115.700 -0.002 0.000 2.634 264 S HA 0.320 4.792 4.470 0.003 0.000 0.261 264 S C 0.271 174.871 174.600 -0.001 0.000 1.271 264 S CA -0.582 57.625 58.200 0.012 0.000 0.985 264 S CB 1.198 64.419 63.200 0.035 0.000 0.968 264 S HN 0.373 nan 8.310 nan 0.000 0.568 265 K N 0.386 120.791 120.400 0.009 0.000 2.187 265 K HA 0.084 4.406 4.320 0.003 0.000 0.247 265 K C 0.455 177.045 176.600 -0.018 0.000 1.019 265 K CA -0.310 55.976 56.287 -0.002 0.000 0.893 265 K CB 0.152 32.661 32.500 0.014 0.000 1.025 265 K HN 0.666 nan 8.250 nan 0.000 0.500 266 Q N 1.733 121.507 119.800 -0.044 0.000 2.274 266 Q HA -0.088 4.254 4.340 0.003 0.000 0.280 266 Q C 0.460 176.435 176.000 -0.042 0.000 1.047 266 Q CA 0.248 55.994 55.803 -0.096 0.000 0.907 266 Q CB 0.674 29.337 28.738 -0.126 0.000 1.171 266 Q HN 0.599 nan 8.270 nan 0.000 0.381 267 M N 5.105 124.671 119.600 -0.057 0.000 2.412 267 M HA 0.156 4.638 4.480 0.003 0.000 0.263 267 M C -0.575 175.744 176.300 0.032 0.000 1.122 267 M CA 0.701 56.049 55.300 0.080 0.000 1.179 267 M CB 0.556 33.249 32.600 0.156 0.000 1.335 267 M HN 0.596 nan 8.290 nan 0.000 0.465 268 F N -1.534 118.218 119.950 -0.331 0.000 2.613 268 F HA 0.619 5.148 4.527 0.003 0.000 0.314 268 F C -0.577 175.069 175.800 -0.256 0.000 1.075 268 F CA -1.347 56.339 58.000 -0.522 0.000 0.945 268 F CB 1.015 39.406 39.000 -1.014 0.000 1.310 268 F HN -0.228 nan 8.300 nan 0.000 0.467 269 S N 1.715 117.330 115.700 -0.141 0.000 2.448 269 S HA 0.272 4.744 4.470 0.003 0.000 0.279 269 S C 0.772 175.301 174.600 -0.118 0.000 1.195 269 S CA -0.561 57.541 58.200 -0.164 0.000 1.051 269 S CB 0.747 63.930 63.200 -0.028 0.000 0.948 269 S HN 0.641 nan 8.310 nan 0.000 0.493 270 V N 6.653 126.388 119.914 -0.299 0.000 2.332 270 V HA -0.173 3.949 4.120 0.003 0.000 0.248 270 V C 2.422 178.472 176.094 -0.074 0.000 1.055 270 V CA 1.968 64.180 62.300 -0.147 0.000 1.038 270 V CB -0.548 31.143 31.823 -0.219 0.000 0.651 270 V HN 0.815 nan 8.190 nan 0.000 0.450 271 K N -0.486 119.864 120.400 -0.084 0.000 2.062 271 K HA -0.121 4.201 4.320 0.003 0.000 0.205 271 K C 1.744 178.334 176.600 -0.017 0.000 1.051 271 K CA 1.578 57.829 56.287 -0.060 0.000 0.941 271 K CB -0.135 32.332 32.500 -0.056 0.000 0.719 271 K HN 0.442 nan 8.250 nan 0.000 0.440 272 D N -0.315 120.092 120.400 0.012 0.000 2.355 272 D HA -0.025 4.617 4.640 0.003 0.000 0.206 272 D C -0.147 176.250 176.300 0.161 0.000 1.010 272 D CA 0.811 54.841 54.000 0.051 0.000 0.875 272 D CB 0.482 41.294 40.800 0.020 0.000 0.966 272 D HN 0.023 nan 8.370 nan 0.000 0.512 273 D N 0.200 120.706 120.400 0.176 0.000 3.118 273 D HA 0.126 4.768 4.640 0.003 0.000 0.286 273 D C -2.723 173.643 176.300 0.110 0.000 1.255 273 D CA -1.534 52.630 54.000 0.274 0.000 0.748 273 D CB 1.124 42.129 40.800 0.342 0.000 1.332 273 D HN -0.123 nan 8.370 nan 0.000 0.575 274 P HA 0.161 nan 4.420 nan 0.000 0.268 274 P C 0.346 177.368 177.300 -0.464 0.000 1.205 274 P CA -0.238 62.666 63.100 -0.328 0.000 0.771 274 P CB 0.775 32.032 31.700 -0.737 0.000 0.858 275 I N -0.928 119.212 120.570 -0.718 0.000 2.566 275 I HA 0.441 4.613 4.170 0.003 0.000 0.303 275 I C 0.091 176.077 176.117 -0.218 0.000 0.983 275 I CA -1.144 59.883 61.300 -0.456 0.000 1.235 275 I CB 0.328 37.888 38.000 -0.734 0.000 1.386 275 I HN 0.006 nan 8.210 nan 0.000 0.494 276 F N 3.773 123.743 119.950 0.033 0.000 2.518 276 F HA 0.181 4.710 4.527 0.003 0.000 0.359 276 F C 1.595 177.459 175.800 0.108 0.000 1.118 276 F CA -0.217 57.845 58.000 0.103 0.000 1.287 276 F CB 0.661 39.736 39.000 0.125 0.000 1.132 276 F HN 0.541 nan 8.300 nan 0.000 0.587 277 I N 0.487 121.209 120.570 0.253 0.000 2.676 277 I HA 0.090 4.262 4.170 0.003 0.000 0.259 277 I C 1.137 177.480 176.117 0.376 0.000 1.194 277 I CA 0.295 61.730 61.300 0.225 0.000 1.473 277 I CB -0.681 37.385 38.000 0.111 0.000 1.096 277 I HN 0.447 nan 8.210 nan 0.000 0.443 278 A N 4.232 127.275 122.820 0.371 0.000 2.491 278 A HA 0.372 4.694 4.320 0.003 0.000 0.261 278 A C -2.234 175.467 177.584 0.195 0.000 1.101 278 A CA -1.010 51.206 52.037 0.297 0.000 0.772 278 A CB -0.766 18.398 19.000 0.273 0.000 1.043 278 A HN 0.271 nan 8.150 nan 0.000 0.501 279 P HA 0.379 nan 4.420 nan 0.000 0.282 279 P C -0.616 176.601 177.300 -0.139 0.000 1.249 279 P CA -0.273 62.663 63.100 -0.272 0.000 0.806 279 P CB 1.500 33.096 31.700 -0.173 0.000 0.984 280 A N 3.894 126.605 122.820 -0.182 0.000 2.478 280 A HA 0.378 4.700 4.320 0.003 0.000 0.327 280 A C -0.407 177.195 177.584 0.031 0.000 1.431 280 A CA -0.451 51.579 52.037 -0.012 0.000 1.014 280 A CB -0.768 18.261 19.000 0.048 0.000 1.143 280 A HN 0.519 nan 8.150 nan 0.000 0.532 281 L N 2.563 123.812 121.223 0.042 0.000 2.272 281 L HA 0.500 4.842 4.340 0.003 0.000 0.289 281 L C -0.333 176.593 176.870 0.093 0.000 1.032 281 L CA -0.048 54.832 54.840 0.067 0.000 0.810 281 L CB 0.982 43.089 42.059 0.081 0.000 1.205 281 L HN 0.653 nan 8.230 nan 0.000 0.422 282 D N 2.361 122.812 120.400 0.085 0.000 2.549 282 D HA 0.189 4.831 4.640 0.003 0.000 0.270 282 D C 0.669 177.002 176.300 0.056 0.000 1.181 282 D CA -0.368 53.662 54.000 0.049 0.000 1.070 282 D CB 1.588 42.398 40.800 0.016 0.000 1.154 282 D HN 0.559 nan 8.370 nan 0.000 0.602 283 K N -0.674 119.731 120.400 0.009 0.000 2.148 283 K HA -0.119 4.203 4.320 0.003 0.000 0.204 283 K C 0.451 177.048 176.600 -0.005 0.000 1.050 283 K CA 1.572 57.880 56.287 0.036 0.000 0.942 283 K CB 0.216 32.721 32.500 0.008 0.000 0.724 283 K HN 0.393 nan 8.250 nan 0.000 0.446 284 D N -0.779 119.443 120.400 -0.296 0.000 2.556 284 D HA 0.031 4.673 4.640 0.003 0.000 0.237 284 D C -0.595 174.825 176.300 -1.467 0.000 1.296 284 D CA -0.324 53.219 54.000 -0.760 0.000 0.807 284 D CB 0.195 40.787 40.800 -0.348 0.000 1.084 284 D HN 0.248 nan 8.370 nan 0.000 0.510 285 K N -1.016 118.732 120.400 -1.087 0.000 2.579 285 K HA 0.798 5.119 4.320 0.003 0.000 0.284 285 K C -1.780 174.674 176.600 -0.243 0.000 0.990 285 K CA -1.165 54.677 56.287 -0.742 0.000 0.880 285 K CB 1.918 34.160 32.500 -0.430 0.000 1.488 285 K HN -0.029 nan 8.250 nan 0.000 0.425 286 A N 1.449 124.195 122.820 -0.123 0.000 2.449 286 A HA 0.612 4.934 4.320 0.003 0.000 0.302 286 A C -1.435 175.862 177.584 -0.478 0.000 1.048 286 A CA -0.791 51.129 52.037 -0.194 0.000 0.708 286 A CB 1.006 20.013 19.000 0.011 0.000 1.274 286 A HN 0.735 nan 8.150 nan 0.000 0.410 287 H N 0.521 119.444 119.070 -0.245 0.000 2.569 287 H HA 0.661 5.219 4.556 0.003 0.000 0.357 287 H C -1.619 173.424 175.328 -0.475 0.000 1.153 287 H CA -0.233 55.718 56.048 -0.162 0.000 1.193 287 H CB 1.668 31.422 29.762 -0.014 0.000 1.602 287 H HN 0.531 nan 8.280 nan 0.000 0.523 288 F N 0.659 120.725 119.950 0.192 0.000 2.565 288 F HA 0.311 4.840 4.527 0.003 0.000 0.313 288 F C 0.264 176.120 175.800 0.094 0.000 1.091 288 F CA -1.107 56.967 58.000 0.124 0.000 0.915 288 F CB 1.952 40.996 39.000 0.075 0.000 1.208 288 F HN 0.276 nan 8.300 nan 0.000 0.453 289 V N -0.199 119.857 119.914 0.236 0.000 2.834 289 V HA 0.888 5.010 4.120 0.003 0.000 0.313 289 V C -0.168 176.129 176.094 0.337 0.000 1.060 289 V CA -0.643 61.753 62.300 0.160 0.000 0.989 289 V CB 1.408 33.228 31.823 -0.004 0.000 1.041 289 V HN 0.845 nan 8.190 nan 0.000 0.459 290 S N 1.929 117.804 115.700 0.293 0.000 2.681 290 S HA 0.494 4.965 4.470 0.003 0.000 0.299 290 S C 0.503 175.309 174.600 0.343 0.000 1.113 290 S CA -0.601 57.778 58.200 0.298 0.000 1.013 290 S CB 1.090 64.465 63.200 0.291 0.000 1.076 290 S HN 0.715 nan 8.310 nan 0.000 0.534 291 Y N -0.355 119.841 120.300 -0.173 0.000 2.384 291 Y HA -0.144 4.408 4.550 0.003 0.000 0.289 291 Y C 1.003 176.662 175.900 -0.402 0.000 1.152 291 Y CA 1.220 59.091 58.100 -0.382 0.000 1.258 291 Y CB -0.206 37.761 38.460 -0.822 0.000 0.979 291 Y HN 0.727 nan 8.280 nan 0.000 0.549 292 Y N -1.276 119.146 120.300 0.204 0.000 2.507 292 Y HA 0.316 4.868 4.550 0.004 0.000 0.254 292 Y C 1.469 177.418 175.900 0.082 0.000 1.171 292 Y CA 0.102 58.272 58.100 0.116 0.000 1.238 292 Y CB 0.883 39.402 38.460 0.098 0.000 1.148 292 Y HN 0.069 nan 8.280 nan 0.000 0.525 293 G N 0.606 109.501 108.800 0.160 0.000 2.132 293 G HA2 -0.249 3.713 3.960 0.003 0.000 0.228 293 G HA3 -0.249 3.713 3.960 0.003 0.000 0.228 293 G C -0.327 174.582 174.900 0.015 0.000 1.000 293 G CA -0.385 44.751 45.100 0.061 0.000 0.693 293 G HN 0.262 nan 8.290 nan 0.000 0.515 294 N N -0.778 117.943 118.700 0.036 0.000 2.482 294 N HA 0.671 5.413 4.740 0.003 0.000 0.279 294 N C -0.045 175.303 175.510 -0.270 0.000 1.182 294 N CA -0.210 52.766 53.050 -0.123 0.000 0.969 294 N CB 1.966 40.420 38.487 -0.055 0.000 1.201 294 N HN 0.147 nan 8.380 nan 0.000 0.523 295 V N 1.502 121.032 119.914 -0.639 0.000 2.540 295 V HA 0.439 4.561 4.120 0.003 0.000 0.302 295 V C -1.142 174.590 176.094 -0.604 0.000 1.035 295 V CA -0.671 61.216 62.300 -0.689 0.000 0.873 295 V CB 0.918 31.828 31.823 -1.522 0.000 0.992 295 V HN 0.502 nan 8.190 nan 0.000 0.428 296 Y N 1.108 121.412 120.300 0.006 0.000 2.524 296 Y HA 0.739 5.291 4.550 0.003 0.000 0.344 296 Y C 0.457 176.535 175.900 0.298 0.000 1.012 296 Y CA -0.559 57.644 58.100 0.171 0.000 1.068 296 Y CB 2.587 41.157 38.460 0.184 0.000 1.249 296 Y HN 0.591 nan 8.280 nan 0.000 0.468 297 S N 0.891 116.853 115.700 0.437 0.000 2.548 297 S HA 0.863 5.335 4.470 0.003 0.000 0.286 297 S C -1.294 173.479 174.600 0.288 0.000 1.098 297 S CA -0.898 57.494 58.200 0.321 0.000 0.930 297 S CB 1.809 65.175 63.200 0.278 0.000 1.070 297 S HN 0.715 nan 8.310 nan 0.000 0.480 298 A N 1.928 124.892 122.820 0.240 0.000 2.332 298 A HA 0.613 4.935 4.320 0.003 0.000 0.300 298 A C -1.179 176.507 177.584 0.171 0.000 1.153 298 A CA -0.597 51.598 52.037 0.263 0.000 0.764 298 A CB 0.653 19.890 19.000 0.395 0.000 1.174 298 A HN 0.681 nan 8.150 nan 0.000 0.467 299 D N 2.909 123.370 120.400 0.102 0.000 2.329 299 D HA 0.429 5.071 4.640 0.003 0.000 0.232 299 D C -0.533 175.796 176.300 0.049 0.000 1.088 299 D CA -0.268 53.708 54.000 -0.040 0.000 0.835 299 D CB 0.569 41.353 40.800 -0.026 0.000 1.078 299 D HN 0.413 nan 8.370 nan 0.000 0.495 300 F N 1.592 121.556 119.950 0.024 0.000 2.855 300 F HA 0.223 4.752 4.527 0.003 0.000 0.317 300 F C 1.573 177.382 175.800 0.016 0.000 1.169 300 F CA -0.702 57.311 58.000 0.022 0.000 1.299 300 F CB -0.326 38.690 39.000 0.026 0.000 0.962 300 F HN 0.165 nan 8.300 nan 0.000 0.506 301 S N -0.508 115.149 115.700 -0.072 0.000 2.419 301 S HA 0.161 4.633 4.470 0.003 0.000 0.233 301 S C 1.190 175.812 174.600 0.036 0.000 1.016 301 S CA 0.554 58.732 58.200 -0.037 0.000 0.974 301 S CB -0.682 62.478 63.200 -0.067 0.000 0.786 301 S HN 0.548 nan 8.310 nan 0.000 0.492 302 G N 0.237 109.070 108.800 0.055 0.000 2.552 302 G HA2 0.458 4.419 3.960 0.003 0.000 0.318 302 G HA3 0.458 4.419 3.960 0.003 0.000 0.318 302 G C -0.312 174.634 174.900 0.076 0.000 1.240 302 G CA -0.363 44.770 45.100 0.055 0.000 1.002 302 G HN 0.072 nan 8.290 nan 0.000 0.493 303 D N -0.242 120.188 120.400 0.049 0.000 2.144 303 D HA -0.018 4.624 4.640 0.003 0.000 0.200 303 D C 0.512 176.834 176.300 0.036 0.000 0.978 303 D CA 0.963 54.985 54.000 0.037 0.000 0.833 303 D CB 0.276 41.086 40.800 0.016 0.000 0.961 303 D HN 0.261 nan 8.370 nan 0.000 0.470 304 E N 0.940 121.163 120.200 0.039 0.000 2.200 304 E HA 0.239 4.591 4.350 0.003 0.000 0.283 304 E C -0.181 176.461 176.600 0.069 0.000 1.015 304 E CA -0.507 55.917 56.400 0.040 0.000 0.819 304 E CB 2.208 31.925 29.700 0.028 0.000 1.081 304 E HN -0.155 nan 8.360 nan 0.000 0.397 305 V N 3.921 123.883 119.914 0.080 0.000 2.555 305 V HA 0.077 4.199 4.120 0.003 0.000 0.286 305 V C 0.580 176.734 176.094 0.100 0.000 1.044 305 V CA -0.139 62.235 62.300 0.124 0.000 1.026 305 V CB 0.286 32.191 31.823 0.137 0.000 0.981 305 V HN 0.420 nan 8.190 nan 0.000 0.480 306 K N 3.997 124.459 120.400 0.104 0.000 2.185 306 K HA 0.679 5.001 4.320 0.003 0.000 0.269 306 K C -0.619 176.051 176.600 0.117 0.000 0.987 306 K CA -0.580 55.760 56.287 0.089 0.000 0.865 306 K CB 2.001 34.542 32.500 0.068 0.000 1.090 306 K HN 0.622 nan 8.250 nan 0.000 0.450 307 V N -0.808 119.179 119.914 0.122 0.000 2.815 307 V HA 0.687 4.809 4.120 0.003 0.000 0.314 307 V C -0.913 175.286 176.094 0.175 0.000 1.064 307 V CA -0.743 61.656 62.300 0.165 0.000 0.952 307 V CB 1.651 33.572 31.823 0.163 0.000 1.020 307 V HN 0.959 nan 8.190 nan 0.000 0.439 308 D N 0.453 120.991 120.400 0.231 0.000 2.643 308 D HA 0.839 5.481 4.640 0.003 0.000 0.283 308 D C -0.121 176.351 176.300 0.287 0.000 1.242 308 D CA 0.107 54.243 54.000 0.227 0.000 0.863 308 D CB 1.270 42.177 40.800 0.179 0.000 1.382 308 D HN 1.929 nan 8.370 nan 0.000 0.444 309 G N -0.803 108.117 108.800 0.200 0.000 2.459 309 G HA2 0.321 4.283 3.960 0.003 0.000 0.685 309 G HA3 0.321 4.283 3.960 0.003 0.000 0.685 309 G C -3.110 171.786 174.900 -0.007 0.000 1.303 309 G CA -0.638 44.463 45.100 0.003 0.000 0.907 309 G HN 0.663 nan 8.290 nan 0.000 0.632 310 P HA 0.607 nan 4.420 nan 0.000 0.287 310 P C -0.393 176.860 177.300 -0.077 0.000 1.270 310 P CA -0.631 62.155 63.100 -0.524 0.000 0.844 310 P CB 0.876 32.306 31.700 -0.451 0.000 1.068 311 W N 0.176 121.364 121.300 -0.188 0.000 2.706 311 W HA 0.590 5.252 4.660 0.003 0.000 0.346 311 W C -0.974 175.512 176.519 -0.054 0.000 1.071 311 W CA -1.159 56.137 57.345 -0.082 0.000 1.206 311 W CB 0.828 30.259 29.460 -0.049 0.000 1.413 311 W HN 0.262 nan 8.180 nan 0.000 0.542 312 S N 1.486 117.340 115.700 0.257 0.000 2.525 312 S HA 0.288 4.760 4.470 0.003 0.000 0.278 312 S C 1.027 175.758 174.600 0.218 0.000 1.234 312 S CA -0.647 57.630 58.200 0.128 0.000 1.058 312 S CB 0.853 64.136 63.200 0.139 0.000 0.983 312 S HN 0.530 nan 8.310 nan 0.000 0.495 313 L N 4.025 125.284 121.223 0.060 0.000 2.265 313 L HA 0.060 4.402 4.340 0.003 0.000 0.215 313 L C 0.187 177.248 176.870 0.318 0.000 1.117 313 L CA 0.761 55.714 54.840 0.187 0.000 0.782 313 L CB -0.382 41.741 42.059 0.106 0.000 0.914 313 L HN 0.497 nan 8.230 nan 0.000 0.441 314 L N 0.426 121.800 121.223 0.252 0.000 2.309 314 L HA 0.277 4.619 4.340 0.003 0.000 0.282 314 L C -0.076 176.887 176.870 0.154 0.000 1.036 314 L CA -0.816 54.176 54.840 0.254 0.000 0.806 314 L CB 1.080 43.280 42.059 0.235 0.000 1.220 314 L HN 0.129 nan 8.230 nan 0.000 0.429 315 N N -0.023 118.733 118.700 0.093 0.000 2.476 315 N HA 0.147 4.889 4.740 0.003 0.000 0.287 315 N C 0.205 175.758 175.510 0.071 0.000 1.262 315 N CA -0.637 52.444 53.050 0.051 0.000 0.980 315 N CB 0.482 38.962 38.487 -0.011 0.000 1.163 315 N HN 0.393 nan 8.380 nan 0.000 0.592 316 D N -0.792 119.638 120.400 0.051 0.000 2.144 316 D HA -0.161 4.481 4.640 0.003 0.000 0.200 316 D C 1.263 177.609 176.300 0.077 0.000 0.978 316 D CA 1.050 55.087 54.000 0.061 0.000 0.833 316 D CB -0.145 40.680 40.800 0.042 0.000 0.961 316 D HN 0.782 nan 8.370 nan 0.000 0.470 317 E N 0.625 120.861 120.200 0.060 0.000 2.077 317 E HA -0.180 4.172 4.350 0.003 0.000 0.193 317 E C 1.214 177.906 176.600 0.154 0.000 0.989 317 E CA 1.050 57.498 56.400 0.080 0.000 0.800 317 E CB 0.211 29.932 29.700 0.035 0.000 0.746 317 E HN 0.129 nan 8.360 nan 0.000 0.452 318 D N 0.690 121.180 120.400 0.149 0.000 2.123 318 D HA -0.165 4.477 4.640 0.003 0.000 0.196 318 D C 1.840 178.372 176.300 0.387 0.000 0.992 318 D CA 1.112 55.295 54.000 0.305 0.000 0.833 318 D CB -0.160 40.809 40.800 0.281 0.000 0.954 318 D HN 0.202 nan 8.370 nan 0.000 0.455 319 K N 0.638 121.182 120.400 0.241 0.000 2.097 319 K HA -0.032 4.290 4.320 0.003 0.000 0.206 319 K C 2.120 178.819 176.600 0.164 0.000 1.049 319 K CA 1.017 57.419 56.287 0.191 0.000 0.933 319 K CB -0.059 32.520 32.500 0.133 0.000 0.717 319 K HN 0.027 nan 8.250 nan 0.000 0.442 320 A N 1.594 124.508 122.820 0.156 0.000 2.019 320 A HA -0.138 4.184 4.320 0.003 0.000 0.219 320 A C 1.549 179.209 177.584 0.127 0.000 1.164 320 A CA 1.320 53.430 52.037 0.122 0.000 0.644 320 A CB -0.065 18.998 19.000 0.106 0.000 0.805 320 A HN 0.152 nan 8.150 nan 0.000 0.449 321 K N -0.543 119.975 120.400 0.197 0.000 2.397 321 K HA 0.089 4.411 4.320 0.003 0.000 0.202 321 K C -0.418 176.182 176.600 0.001 0.000 1.022 321 K CA -0.097 56.267 56.287 0.128 0.000 1.141 321 K CB 0.209 32.854 32.500 0.242 0.000 0.857 321 K HN 0.405 nan 8.250 nan 0.000 0.514 322 N N 0.577 119.331 118.700 0.090 0.000 2.735 322 N HA -0.161 4.580 4.740 0.003 0.000 0.248 322 N C -1.139 174.353 175.510 -0.031 0.000 1.083 322 N CA 0.760 53.832 53.050 0.036 0.000 0.703 322 N CB -1.455 37.024 38.487 -0.012 0.000 1.005 322 N HN 0.267 nan 8.380 nan 0.000 0.550 323 W N 0.497 121.803 121.300 0.012 0.000 2.251 323 W HA 0.334 4.996 4.660 0.003 0.000 0.327 323 W C 1.186 177.581 176.519 -0.206 0.000 1.361 323 W CA -0.123 57.163 57.345 -0.098 0.000 1.234 323 W CB 0.596 30.073 29.460 0.029 0.000 1.212 323 W HN 0.053 nan 8.180 nan 0.000 0.557 324 V N 1.674 121.461 119.914 -0.213 0.000 3.159 324 V HA 0.684 4.806 4.120 0.003 0.000 0.308 324 V C -2.808 173.045 176.094 -0.402 0.000 1.190 324 V CA -3.496 58.650 62.300 -0.256 0.000 1.037 324 V CB 1.770 33.467 31.823 -0.210 0.000 1.060 324 V HN 0.229 nan 8.190 nan 0.000 0.437 325 P HA 0.602 nan 4.420 nan 0.000 0.274 325 P C -0.159 177.101 177.300 -0.065 0.000 1.231 325 P CA 0.368 63.328 63.100 -0.234 0.000 0.790 325 P CB 1.001 32.518 31.700 -0.305 0.000 0.951 326 G N -0.535 108.268 108.800 0.005 0.000 2.742 326 G HA2 0.657 4.618 3.960 0.003 0.000 0.296 326 G HA3 0.657 4.618 3.960 0.003 0.000 0.296 326 G C -0.877 174.034 174.900 0.019 0.000 1.436 326 G CA -0.218 44.965 45.100 0.139 0.000 0.928 326 G HN 0.792 nan 8.290 nan 0.000 0.520 327 G N -0.531 108.247 108.800 -0.038 0.000 2.332 327 G HA2 0.347 4.309 3.960 0.003 0.000 0.265 327 G HA3 0.347 4.309 3.960 0.003 0.000 0.265 327 G C -0.586 174.228 174.900 -0.143 0.000 1.329 327 G CA 0.065 45.153 45.100 -0.020 0.000 0.949 327 G HN 0.685 nan 8.290 nan 0.000 0.476 328 Y N -0.001 120.400 120.300 0.169 0.000 3.052 328 Y HA 0.392 4.945 4.550 0.004 0.000 0.176 328 Y C 1.577 177.629 175.900 0.253 0.000 0.916 328 Y CA 0.179 58.375 58.100 0.161 0.000 1.720 328 Y CB 0.290 38.664 38.460 -0.143 0.000 1.299 328 Y HN 0.297 nan 8.280 nan 0.000 0.428 329 N N 3.050 121.944 118.700 0.324 0.000 3.050 329 N HA 0.111 4.853 4.740 0.003 0.000 0.289 329 N C 0.592 176.226 175.510 0.207 0.000 1.209 329 N CA 0.216 53.427 53.050 0.269 0.000 1.154 329 N CB 0.165 38.769 38.487 0.195 0.000 1.444 329 N HN 0.489 nan 8.380 nan 0.000 0.529 330 L N -0.914 120.393 121.223 0.140 0.000 2.592 330 L HA 0.270 4.612 4.340 0.003 0.000 0.227 330 L C 0.344 177.049 176.870 -0.273 0.000 1.127 330 L CA 0.019 54.875 54.840 0.027 0.000 0.884 330 L CB 0.178 42.214 42.059 -0.038 0.000 1.065 330 L HN -0.075 nan 8.230 nan 0.000 0.457 331 V N -2.567 117.251 119.914 -0.160 0.000 3.126 331 V HA 1.051 5.173 4.120 0.003 0.000 0.314 331 V C -0.070 175.981 176.094 -0.072 0.000 1.138 331 V CA 0.054 62.260 62.300 -0.157 0.000 1.034 331 V CB 1.197 32.963 31.823 -0.095 0.000 1.075 331 V HN 0.123 nan 8.190 nan 0.000 0.442 332 G N 0.411 109.208 108.800 -0.005 0.000 2.677 332 G HA2 0.666 4.628 3.960 0.003 0.000 0.291 332 G HA3 0.666 4.628 3.960 0.003 0.000 0.291 332 G C -2.369 172.636 174.900 0.175 0.000 1.435 332 G CA -0.739 44.401 45.100 0.067 0.000 0.826 332 G HN 1.162 nan 8.290 nan 0.000 0.491 333 L N 0.692 122.016 121.223 0.169 0.000 2.410 333 L HA 0.552 4.894 4.340 0.003 0.000 0.270 333 L C -0.524 176.482 176.870 0.228 0.000 0.983 333 L CA -0.843 54.118 54.840 0.202 0.000 0.822 333 L CB 1.984 44.128 42.059 0.143 0.000 1.285 333 L HN 0.727 nan 8.230 nan 0.000 0.409 334 H N 4.902 124.096 119.070 0.205 0.000 2.761 334 H HA 0.307 4.865 4.556 0.003 0.000 0.284 334 H C 0.393 175.771 175.328 0.083 0.000 1.105 334 H CA -0.114 56.018 56.048 0.141 0.000 1.352 334 H CB 1.011 30.907 29.762 0.224 0.000 1.423 334 H HN 0.736 nan 8.280 nan 0.000 0.464 335 R N 3.008 123.377 120.500 -0.218 0.000 2.092 335 R HA -0.064 4.278 4.340 0.003 0.000 0.231 335 R C 2.177 178.379 176.300 -0.163 0.000 1.119 335 R CA 1.184 57.206 56.100 -0.130 0.000 0.970 335 R CB 0.102 30.341 30.300 -0.102 0.000 0.864 335 R HN 0.595 nan 8.270 nan 0.000 0.440 336 A N 0.887 123.497 122.820 -0.350 0.000 1.972 336 A HA -0.156 4.166 4.320 0.003 0.000 0.219 336 A C 2.122 179.705 177.584 -0.002 0.000 1.169 336 A CA 1.926 53.865 52.037 -0.163 0.000 0.635 336 A CB -0.238 18.664 19.000 -0.163 0.000 0.810 336 A HN 0.424 nan 8.150 nan 0.000 0.446 337 S N -3.155 112.619 115.700 0.123 0.000 2.497 337 S HA 0.405 4.877 4.470 0.003 0.000 0.218 337 S C 1.486 176.140 174.600 0.090 0.000 1.023 337 S CA 1.145 59.448 58.200 0.172 0.000 0.913 337 S CB 0.016 63.392 63.200 0.294 0.000 0.800 337 S HN 1.876 nan 8.310 nan 0.000 0.505 338 G N 1.816 110.666 108.800 0.084 0.000 2.162 338 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 338 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 338 G C 0.076 174.980 174.900 0.007 0.000 0.976 338 G CA 0.032 45.154 45.100 0.037 0.000 0.655 338 G HN 0.586 nan 8.290 nan 0.000 0.533 339 R N -0.218 120.309 120.500 0.045 0.000 2.489 339 R HA 0.473 4.815 4.340 0.003 0.000 0.287 339 R C 0.551 176.770 176.300 -0.136 0.000 1.053 339 R CA 0.142 56.178 56.100 -0.106 0.000 1.036 339 R CB 0.618 30.814 30.300 -0.174 0.000 0.966 339 R HN 0.438 nan 8.270 nan 0.000 0.432 340 M N 3.436 122.884 119.600 -0.253 0.000 2.336 340 M HA 0.314 4.796 4.480 0.003 0.000 0.342 340 M C -1.569 174.503 176.300 -0.380 0.000 1.128 340 M CA -0.634 54.558 55.300 -0.181 0.000 1.016 340 M CB 1.051 33.587 32.600 -0.107 0.000 1.665 340 M HN 0.431 nan 8.290 nan 0.000 0.445 341 Y N 3.499 123.751 120.300 -0.081 0.000 2.341 341 Y HA 0.667 5.220 4.550 0.004 0.000 0.337 341 Y C -0.585 175.181 175.900 -0.224 0.000 1.014 341 Y CA -0.717 57.301 58.100 -0.138 0.000 1.111 341 Y CB 1.714 40.066 38.460 -0.180 0.000 1.194 341 Y HN 0.387 nan 8.280 nan 0.000 0.462 342 V N 3.891 123.731 119.914 -0.122 0.000 2.733 342 V HA 0.339 4.461 4.120 0.003 0.000 0.306 342 V C -0.768 175.203 176.094 -0.205 0.000 1.084 342 V CA -1.525 60.638 62.300 -0.228 0.000 0.905 342 V CB 1.701 33.420 31.823 -0.174 0.000 1.010 342 V HN 0.581 nan 8.190 nan 0.000 0.424 343 F N 5.014 124.901 119.950 -0.106 0.000 2.467 343 F HA 0.539 5.068 4.527 0.003 0.000 0.362 343 F C 0.516 176.212 175.800 -0.174 0.000 1.090 343 F CA -0.028 57.915 58.000 -0.095 0.000 1.202 343 F CB 0.829 39.800 39.000 -0.050 0.000 1.113 343 F HN 0.237 nan 8.300 nan 0.000 0.541 344 M N 4.338 123.959 119.600 0.035 0.000 2.572 344 M HA 0.388 4.870 4.480 0.003 0.000 0.299 344 M C -0.561 175.873 176.300 0.223 0.000 1.205 344 M CA -0.639 54.584 55.300 -0.128 0.000 0.876 344 M CB 2.464 34.593 32.600 -0.783 0.000 1.728 344 M HN 0.629 nan 8.290 nan 0.000 0.458 345 H N -0.392 118.740 119.070 0.103 0.000 3.012 345 H HA 0.669 5.227 4.556 0.003 0.000 0.367 345 H C -3.296 171.709 175.328 -0.538 0.000 1.211 345 H CA -1.769 54.213 56.048 -0.110 0.000 1.139 345 H CB 1.859 31.604 29.762 -0.029 0.000 1.838 345 H HN 0.280 nan 8.280 nan 0.000 0.550 346 P HA 0.083 nan 4.420 nan 0.000 0.279 346 P C -0.490 176.564 177.300 -0.410 0.000 1.276 346 P CA -0.112 62.290 63.100 -1.163 0.000 0.801 346 P CB 0.803 31.755 31.700 -1.247 0.000 1.127 347 D N -2.588 117.629 120.400 -0.305 0.000 2.772 347 D HA -0.127 4.515 4.640 0.003 0.000 0.233 347 D C 0.698 176.960 176.300 -0.063 0.000 1.143 347 D CA 1.285 55.216 54.000 -0.116 0.000 0.700 347 D CB -2.011 38.753 40.800 -0.061 0.000 1.076 347 D HN 0.641 nan 8.370 nan 0.000 0.430 348 G N 0.439 109.175 108.800 -0.108 0.000 2.441 348 G HA2 0.374 4.336 3.960 0.003 0.000 0.243 348 G HA3 0.374 4.336 3.960 0.003 0.000 0.243 348 G C 0.491 175.372 174.900 -0.031 0.000 1.281 348 G CA 0.118 45.166 45.100 -0.087 0.000 0.854 348 G HN 0.414 nan 8.290 nan 0.000 0.560 349 K N 0.304 120.678 120.400 -0.043 0.000 2.556 349 K HA 0.495 4.817 4.320 0.003 0.000 0.289 349 K C -0.961 175.640 176.600 0.001 0.000 1.040 349 K CA -1.098 55.195 56.287 0.010 0.000 0.894 349 K CB 0.938 33.441 32.500 0.005 0.000 1.547 349 K HN 0.312 nan 8.250 nan 0.000 0.417 350 E N 0.194 120.427 120.200 0.055 0.000 2.558 350 E HA 0.196 4.548 4.350 0.003 0.000 0.255 350 E C 0.766 177.381 176.600 0.025 0.000 0.968 350 E CA 2.286 58.728 56.400 0.070 0.000 0.939 350 E CB -0.196 29.555 29.700 0.086 0.000 0.921 350 E HN 0.828 nan 8.360 nan 0.000 0.477 351 G N 2.977 111.816 108.800 0.065 0.000 2.176 351 G HA2 -0.281 3.681 3.960 0.003 0.000 0.232 351 G HA3 -0.281 3.681 3.960 0.003 0.000 0.232 351 G C 0.743 175.475 174.900 -0.280 0.000 0.986 351 G CA 0.592 45.684 45.100 -0.014 0.000 0.643 351 G HN 0.909 nan 8.290 nan 0.000 0.522 352 T N -1.492 112.813 114.554 -0.416 0.000 3.145 352 T HA 0.226 4.578 4.350 0.003 0.000 0.255 352 T C 1.784 176.149 174.700 -0.559 0.000 1.039 352 T CA 0.882 62.359 62.100 -1.039 0.000 0.928 352 T CB -0.526 67.636 68.868 -1.177 0.000 1.029 352 T HN 0.742 nan 8.240 nan 0.000 0.554 353 H N 1.167 120.021 119.070 -0.360 0.000 2.545 353 H HA 0.204 4.762 4.556 0.003 0.000 0.282 353 H C 0.884 176.162 175.328 -0.084 0.000 1.020 353 H CA 0.475 56.354 56.048 -0.281 0.000 1.243 353 H CB -0.116 29.071 29.762 -0.959 0.000 1.377 353 H HN 0.413 nan 8.280 nan 0.000 0.581 354 K N 0.315 120.515 120.400 -0.334 0.000 2.455 354 K HA 0.159 4.481 4.320 0.003 0.000 0.206 354 K C -0.631 175.951 176.600 -0.030 0.000 1.027 354 K CA -0.537 55.580 56.287 -0.284 0.000 1.113 354 K CB 0.506 32.734 32.500 -0.453 0.000 0.850 354 K HN -0.065 nan 8.250 nan 0.000 0.503 355 F N 2.422 122.163 119.950 -0.349 0.000 2.506 355 F HA 0.145 4.674 4.527 0.003 0.000 0.351 355 F C -1.751 173.867 175.800 -0.303 0.000 1.136 355 F CA -2.881 54.868 58.000 -0.418 0.000 1.298 355 F CB -0.121 38.372 39.000 -0.845 0.000 1.145 355 F HN -0.086 nan 8.300 nan 0.000 0.593 356 P HA 0.125 nan 4.420 nan 0.000 0.268 356 P C -1.085 176.156 177.300 -0.098 0.000 1.208 356 P CA -0.269 62.742 63.100 -0.148 0.000 0.777 356 P CB 0.409 32.004 31.700 -0.176 0.000 0.875 357 A N 2.344 125.066 122.820 -0.163 0.000 2.454 357 A HA 0.404 4.726 4.320 0.003 0.000 0.260 357 A C 1.443 179.066 177.584 0.064 0.000 1.106 357 A CA 0.381 52.407 52.037 -0.019 0.000 0.780 357 A CB -0.320 18.594 19.000 -0.143 0.000 1.044 357 A HN 0.584 nan 8.150 nan 0.000 0.498 358 A N 2.553 125.487 122.820 0.190 0.000 1.930 358 A HA 0.191 4.513 4.320 0.003 0.000 0.215 358 A C 0.806 178.578 177.584 0.314 0.000 1.176 358 A CA 1.131 53.309 52.037 0.236 0.000 0.632 358 A CB -0.028 19.132 19.000 0.267 0.000 0.819 358 A HN 0.836 nan 8.150 nan 0.000 0.445 359 E N -1.544 118.882 120.200 0.377 0.000 2.408 359 E HA 0.573 4.925 4.350 0.003 0.000 0.275 359 E C -1.607 175.192 176.600 0.332 0.000 0.935 359 E CA -0.708 55.910 56.400 0.363 0.000 0.775 359 E CB 1.961 31.941 29.700 0.466 0.000 1.277 359 E HN 0.248 nan 8.360 nan 0.000 0.455 360 I N 1.582 122.349 120.570 0.329 0.000 2.336 360 I HA 0.299 4.471 4.170 0.003 0.000 0.292 360 I C -0.825 175.516 176.117 0.374 0.000 0.991 360 I CA -0.638 60.836 61.300 0.291 0.000 1.227 360 I CB 0.598 38.709 38.000 0.186 0.000 1.366 360 I HN 0.248 nan 8.210 nan 0.000 0.466 361 W N 5.592 126.873 121.300 -0.032 0.000 2.496 361 W HA 0.514 5.176 4.660 0.003 0.000 0.327 361 W C -0.563 175.856 176.519 -0.167 0.000 1.086 361 W CA -0.981 56.298 57.345 -0.109 0.000 1.222 361 W CB 1.204 30.585 29.460 -0.130 0.000 1.304 361 W HN -0.001 nan 8.180 nan 0.000 0.547 362 V N 5.979 125.880 119.914 -0.021 0.000 2.334 362 V HA 0.372 4.494 4.120 0.003 0.000 0.281 362 V C 0.034 176.008 176.094 -0.200 0.000 1.016 362 V CA -0.870 61.267 62.300 -0.272 0.000 0.832 362 V CB 0.681 32.334 31.823 -0.285 0.000 0.999 362 V HN 0.329 nan 8.190 nan 0.000 0.439 363 M N 3.296 122.782 119.600 -0.191 0.000 2.336 363 M HA 0.450 4.932 4.480 0.003 0.000 0.342 363 M C -0.393 175.845 176.300 -0.103 0.000 1.128 363 M CA -0.633 54.632 55.300 -0.058 0.000 1.016 363 M CB 1.508 34.170 32.600 0.104 0.000 1.665 363 M HN 0.530 nan 8.290 nan 0.000 0.445 364 D N 2.498 122.841 120.400 -0.095 0.000 2.339 364 D HA 0.122 4.764 4.640 0.003 0.000 0.241 364 D C 0.964 177.174 176.300 -0.150 0.000 1.183 364 D CA 0.115 54.043 54.000 -0.120 0.000 0.859 364 D CB 1.140 41.863 40.800 -0.127 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 1.200 115.675 114.554 -0.131 0.000 3.035 365 T HA -0.050 4.302 4.350 0.003 0.000 0.268 365 T C 1.502 176.066 174.700 -0.226 0.000 1.109 365 T CA 0.718 62.721 62.100 -0.162 0.000 1.119 365 T CB 0.212 68.931 68.868 -0.249 0.000 0.900 365 T HN 0.305 nan 8.240 nan 0.000 0.503 366 K N 1.294 121.586 120.400 -0.180 0.000 2.044 366 K HA -0.002 4.320 4.320 0.003 0.000 0.204 366 K C 2.700 179.157 176.600 -0.237 0.000 1.049 366 K CA 1.648 57.837 56.287 -0.165 0.000 0.945 366 K CB -0.251 32.187 32.500 -0.104 0.000 0.724 366 K HN 0.562 nan 8.250 nan 0.000 0.440 367 T N -1.345 113.059 114.554 -0.249 0.000 3.081 367 T HA 0.100 4.452 4.350 0.003 0.000 0.255 367 T C 0.307 174.765 174.700 -0.404 0.000 1.113 367 T CA -0.052 61.892 62.100 -0.261 0.000 1.082 367 T CB -0.146 68.611 68.868 -0.185 0.000 0.939 367 T HN 0.125 nan 8.240 nan 0.000 0.506 368 K N 0.983 121.001 120.400 -0.636 0.000 3.125 368 K HA -0.122 4.200 4.320 0.003 0.000 0.268 368 K C -0.743 175.552 176.600 -0.509 0.000 1.078 368 K CA 0.384 55.957 56.287 -1.190 0.000 0.775 368 K CB -1.208 30.402 32.500 -1.484 0.000 1.253 368 K HN 0.484 nan 8.250 nan 0.000 0.486 369 Q N 0.291 119.942 119.800 -0.249 0.000 2.389 369 Q HA 0.322 4.664 4.340 0.003 0.000 0.277 369 Q C -0.539 175.427 176.000 -0.057 0.000 1.082 369 Q CA -0.867 54.879 55.803 -0.094 0.000 0.810 369 Q CB 2.068 30.733 28.738 -0.122 0.000 1.374 369 Q HN 0.263 nan 8.270 nan 0.000 0.422 370 R N 0.763 121.225 120.500 -0.063 0.000 2.491 370 R HA 0.193 4.535 4.340 0.003 0.000 0.283 370 R C 0.914 177.115 176.300 -0.165 0.000 1.072 370 R CA 0.200 56.222 56.100 -0.131 0.000 1.048 370 R CB 0.524 30.657 30.300 -0.279 0.000 0.983 370 R HN 0.561 nan 8.270 nan 0.000 0.450 371 V N 0.606 120.423 119.914 -0.162 0.000 3.379 371 V HA 0.507 4.629 4.120 0.003 0.000 0.249 371 V C 0.333 176.331 176.094 -0.159 0.000 1.184 371 V CA 0.731 62.942 62.300 -0.149 0.000 1.106 371 V CB 0.125 31.874 31.823 -0.124 0.000 0.826 371 V HN 0.719 nan 8.190 nan 0.000 0.465 372 A N 1.131 123.842 122.820 -0.182 0.000 2.612 372 A HA 0.893 5.215 4.320 0.003 0.000 0.293 372 A C -0.827 176.638 177.584 -0.197 0.000 1.075 372 A CA -0.849 51.090 52.037 -0.163 0.000 0.680 372 A CB 1.500 20.445 19.000 -0.093 0.000 1.279 372 A HN 0.663 nan 8.150 nan 0.000 0.411 373 R N 0.516 120.913 120.500 -0.172 0.000 2.604 373 R HA 0.794 5.136 4.340 0.003 0.000 0.281 373 R C -1.248 175.052 176.300 -0.000 0.000 1.020 373 R CA -0.513 55.515 56.100 -0.120 0.000 0.899 373 R CB 1.178 31.262 30.300 -0.361 0.000 1.205 373 R HN 1.174 nan 8.270 nan 0.000 0.450 374 I N -2.027 118.601 120.570 0.096 0.000 3.074 374 I HA 0.637 4.809 4.170 0.003 0.000 0.310 374 I C -2.797 173.422 176.117 0.170 0.000 1.153 374 I CA -3.372 57.997 61.300 0.114 0.000 0.993 374 I CB 2.556 40.621 38.000 0.108 0.000 1.237 374 I HN 0.329 nan 8.210 nan 0.000 0.443 375 P HA 0.129 nan 4.420 nan 0.000 0.266 375 P C 0.558 177.979 177.300 0.201 0.000 1.195 375 P CA 0.129 63.338 63.100 0.183 0.000 0.768 375 P CB 0.780 32.572 31.700 0.153 0.000 0.838 376 G N 2.825 111.740 108.800 0.192 0.000 2.838 376 G HA2 -0.086 3.876 3.960 0.003 0.000 0.210 376 G HA3 -0.086 3.876 3.960 0.003 0.000 0.210 376 G C 0.412 175.369 174.900 0.094 0.000 1.153 376 G CA -0.261 44.941 45.100 0.169 0.000 0.778 376 G HN 0.518 nan 8.290 nan 0.000 0.539 377 R N 0.081 120.636 120.500 0.091 0.000 3.627 377 R HA -0.166 4.176 4.340 0.003 0.000 0.281 377 R C -0.108 176.177 176.300 -0.024 0.000 1.140 377 R CA 0.564 56.693 56.100 0.049 0.000 0.761 377 R CB -1.880 28.472 30.300 0.087 0.000 1.181 377 R HN 0.328 nan 8.270 nan 0.000 0.472 378 D N -2.795 117.571 120.400 -0.057 0.000 2.911 378 D HA -0.198 4.444 4.640 0.003 0.000 0.227 378 D C 0.298 176.474 176.300 -0.205 0.000 1.164 378 D CA 1.690 55.618 54.000 -0.119 0.000 0.782 378 D CB -1.078 39.664 40.800 -0.097 0.000 1.094 378 D HN 0.686 nan 8.370 nan 0.000 0.425 379 A N -0.393 122.235 122.820 -0.320 0.000 2.386 379 A HA 0.537 4.859 4.320 0.003 0.000 0.248 379 A C 1.375 178.491 177.584 -0.779 0.000 1.082 379 A CA -0.098 51.632 52.037 -0.513 0.000 0.789 379 A CB 0.527 19.181 19.000 -0.577 0.000 1.025 379 A HN 0.248 nan 8.150 nan 0.000 0.490 380 L N 0.395 121.342 121.223 -0.460 0.000 2.653 380 L HA 0.202 4.544 4.340 0.003 0.000 0.230 380 L C 0.533 177.492 176.870 0.148 0.000 1.055 380 L CA 0.432 55.172 54.840 -0.167 0.000 0.880 380 L CB 0.412 42.498 42.059 0.046 0.000 1.195 380 L HN 0.610 nan 8.230 nan 0.000 0.492 381 S N 0.246 116.078 115.700 0.220 0.000 2.569 381 S HA 0.793 5.265 4.470 0.003 0.000 0.280 381 S C -0.670 174.189 174.600 0.431 0.000 1.111 381 S CA -0.637 57.788 58.200 0.374 0.000 0.887 381 S CB 2.495 65.788 63.200 0.156 0.000 1.095 381 S HN 0.165 nan 8.310 nan 0.000 0.476 382 M N 0.080 119.854 119.600 0.291 0.000 2.664 382 M HA 0.863 5.345 4.480 0.003 0.000 0.279 382 M C -0.941 175.414 176.300 0.092 0.000 1.275 382 M CA -0.521 54.880 55.300 0.168 0.000 0.829 382 M CB 2.088 34.684 32.600 -0.007 0.000 1.727 382 M HN 0.518 nan 8.290 nan 0.000 0.459 383 T N 0.519 115.122 114.554 0.082 0.000 2.853 383 T HA 0.705 5.057 4.350 0.003 0.000 0.311 383 T C -1.949 172.856 174.700 0.175 0.000 1.307 383 T CA -0.649 61.522 62.100 0.118 0.000 1.019 383 T CB 1.690 70.639 68.868 0.135 0.000 1.264 383 T HN 0.621 nan 8.240 nan 0.000 0.497 384 I N 2.801 123.472 120.570 0.169 0.000 2.509 384 I HA 0.440 4.612 4.170 0.003 0.000 0.293 384 I C -0.440 175.675 176.117 -0.003 0.000 1.020 384 I CA -0.740 60.612 61.300 0.087 0.000 1.088 384 I CB 1.728 39.735 38.000 0.010 0.000 1.267 384 I HN 0.773 nan 8.210 nan 0.000 0.430 385 D N 4.187 124.388 120.400 -0.332 0.000 2.349 385 D HA 0.251 4.892 4.640 0.003 0.000 0.232 385 D C 0.879 177.007 176.300 -0.286 0.000 1.071 385 D CA -0.319 53.311 54.000 -0.616 0.000 0.832 385 D CB 1.389 41.319 40.800 -1.450 0.000 1.086 385 D HN 0.275 nan 8.370 nan 0.000 0.504 386 Q N 2.155 121.851 119.800 -0.173 0.000 2.016 386 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 386 Q C 1.434 177.379 176.000 -0.093 0.000 0.978 386 Q CA 1.465 57.199 55.803 -0.114 0.000 0.833 386 Q CB -0.127 28.543 28.738 -0.114 0.000 0.895 386 Q HN 0.709 nan 8.270 nan 0.000 0.427 387 Q N 0.035 119.773 119.800 -0.103 0.000 2.311 387 Q HA -0.034 4.308 4.340 0.003 0.000 0.203 387 Q C 1.410 177.383 176.000 -0.044 0.000 0.954 387 Q CA 0.661 56.428 55.803 -0.059 0.000 0.885 387 Q CB 0.180 28.892 28.738 -0.045 0.000 0.963 387 Q HN 0.082 nan 8.270 nan 0.000 0.471 388 R N 0.339 120.786 120.500 -0.088 0.000 2.362 388 R HA 0.113 4.455 4.340 0.003 0.000 0.227 388 R C -0.477 175.798 176.300 -0.042 0.000 0.905 388 R CA -0.044 56.024 56.100 -0.053 0.000 1.067 388 R CB 0.366 30.629 30.300 -0.061 0.000 1.078 388 R HN 0.138 nan 8.270 nan 0.000 0.516 389 N N 0.810 119.492 118.700 -0.029 0.000 2.708 389 N HA -0.195 4.547 4.740 0.003 0.000 0.255 389 N C -1.212 174.275 175.510 -0.038 0.000 1.046 389 N CA 0.891 53.962 53.050 0.035 0.000 0.715 389 N CB -1.164 37.365 38.487 0.070 0.000 0.895 389 N HN 0.220 nan 8.380 nan 0.000 0.545 390 L N -0.101 121.057 121.223 -0.109 0.000 2.370 390 L HA 0.656 4.998 4.340 0.003 0.000 0.266 390 L C 0.240 177.097 176.870 -0.021 0.000 1.002 390 L CA -0.607 54.191 54.840 -0.070 0.000 0.818 390 L CB 2.298 44.275 42.059 -0.137 0.000 1.325 390 L HN 0.164 nan 8.230 nan 0.000 0.418 391 M N 3.364 122.998 119.600 0.058 0.000 2.326 391 M HA 0.563 5.045 4.480 0.003 0.000 0.306 391 M C -1.877 174.545 176.300 0.203 0.000 1.054 391 M CA -0.483 54.851 55.300 0.056 0.000 0.922 391 M CB 1.803 34.279 32.600 -0.207 0.000 1.632 391 M HN 0.467 nan 8.290 nan 0.000 0.436 392 L N 3.768 125.095 121.223 0.174 0.000 2.322 392 L HA 0.701 5.043 4.340 0.003 0.000 0.279 392 L C 0.183 177.151 176.870 0.164 0.000 1.036 392 L CA -0.682 54.223 54.840 0.108 0.000 0.807 392 L CB 1.851 43.845 42.059 -0.109 0.000 1.226 392 L HN 0.791 nan 8.230 nan 0.000 0.433 393 T N 0.474 115.166 114.554 0.230 0.000 2.930 393 T HA 0.777 5.129 4.350 0.003 0.000 0.290 393 T C -0.982 173.796 174.700 0.130 0.000 1.052 393 T CA -0.801 61.462 62.100 0.271 0.000 1.017 393 T CB 2.222 71.338 68.868 0.414 0.000 1.137 393 T HN 0.378 nan 8.240 nan 0.000 0.511 394 L N 1.872 123.146 121.223 0.085 0.000 2.505 394 L HA 0.591 4.933 4.340 0.003 0.000 0.266 394 L C -0.613 176.226 176.870 -0.053 0.000 0.954 394 L CA -0.349 54.492 54.840 0.001 0.000 0.852 394 L CB 2.112 44.170 42.059 -0.003 0.000 1.282 394 L HN 0.875 nan 8.230 nan 0.000 0.403 395 D N 1.946 122.303 120.400 -0.071 0.000 2.363 395 D HA 0.400 5.042 4.640 0.003 0.000 0.214 395 D C 1.093 177.335 176.300 -0.097 0.000 1.093 395 D CA 0.552 54.492 54.000 -0.101 0.000 0.837 395 D CB 0.798 41.544 40.800 -0.091 0.000 0.948 395 D HN 0.954 nan 8.370 nan 0.000 0.507 396 G N -0.825 107.920 108.800 -0.092 0.000 2.339 396 G HA2 -0.167 3.795 3.960 0.003 0.000 0.209 396 G HA3 -0.167 3.795 3.960 0.003 0.000 0.209 396 G C 1.073 175.930 174.900 -0.071 0.000 1.015 396 G CA 0.068 45.108 45.100 -0.101 0.000 0.635 396 G HN 0.758 nan 8.290 nan 0.000 0.499 397 G N -0.333 108.432 108.800 -0.058 0.000 2.597 397 G HA2 0.346 4.308 3.960 0.003 0.000 0.196 397 G HA3 0.346 4.308 3.960 0.003 0.000 0.196 397 G C 0.121 174.991 174.900 -0.049 0.000 1.176 397 G CA 0.590 45.667 45.100 -0.038 0.000 0.747 397 G HN 0.453 nan 8.290 nan 0.000 0.821 398 N N 0.485 119.148 118.700 -0.063 0.000 2.269 398 N HA 0.535 5.277 4.740 0.003 0.000 0.304 398 N C -1.344 174.118 175.510 -0.080 0.000 1.072 398 N CA -0.245 52.757 53.050 -0.079 0.000 0.802 398 N CB 3.053 41.501 38.487 -0.065 0.000 1.348 398 N HN -0.135 nan 8.380 nan 0.000 0.484 399 V N 2.346 122.193 119.914 -0.112 0.000 2.370 399 V HA 0.313 4.435 4.120 0.003 0.000 0.283 399 V C -0.133 175.914 176.094 -0.079 0.000 1.023 399 V CA -0.865 61.378 62.300 -0.095 0.000 0.857 399 V CB 1.122 32.856 31.823 -0.148 0.000 0.985 399 V HN 0.535 nan 8.190 nan 0.000 0.443 400 N N 3.464 122.146 118.700 -0.029 0.000 2.456 400 N HA 0.486 5.228 4.740 0.003 0.000 0.288 400 N C -0.802 174.667 175.510 -0.067 0.000 1.059 400 N CA -0.328 52.674 53.050 -0.080 0.000 0.946 400 N CB 2.468 40.941 38.487 -0.025 0.000 1.150 400 N HN 0.369 nan 8.380 nan 0.000 0.479 401 V N 3.167 122.982 119.914 -0.165 0.000 2.370 401 V HA 0.363 4.485 4.120 0.003 0.000 0.283 401 V C -0.874 175.119 176.094 -0.169 0.000 1.023 401 V CA -0.596 61.667 62.300 -0.061 0.000 0.857 401 V CB 0.019 31.860 31.823 0.029 0.000 0.985 401 V HN 0.503 nan 8.190 nan 0.000 0.443 402 Y N 1.713 122.030 120.300 0.029 0.000 2.429 402 Y HA 0.483 5.035 4.550 0.003 0.000 0.342 402 Y C 0.120 176.020 175.900 -0.000 0.000 1.004 402 Y CA -1.014 57.095 58.100 0.016 0.000 1.075 402 Y CB 1.659 40.117 38.460 -0.003 0.000 1.214 402 Y HN 0.659 nan 8.280 nan 0.000 0.455 403 D N 3.560 124.061 120.400 0.167 0.000 2.295 403 D HA 0.186 4.828 4.640 0.003 0.000 0.248 403 D C 0.098 176.434 176.300 0.060 0.000 1.154 403 D CA -0.207 53.846 54.000 0.090 0.000 0.857 403 D CB 0.602 41.445 40.800 0.072 0.000 1.117 403 D HN 0.578 nan 8.370 nan 0.000 0.468 404 I N 0.985 121.544 120.570 -0.019 0.000 3.762 404 I HA 0.203 4.375 4.170 0.003 0.000 0.333 404 I C 1.020 177.037 176.117 -0.166 0.000 1.566 404 I CA -0.480 60.764 61.300 -0.093 0.000 1.129 404 I CB 0.204 38.071 38.000 -0.221 0.000 1.218 404 I HN 0.204 nan 8.210 nan 0.000 0.456 405 S N -0.515 115.139 115.700 -0.077 0.000 2.474 405 S HA 0.063 4.535 4.470 0.003 0.000 0.235 405 S C 0.889 175.452 174.600 -0.062 0.000 0.997 405 S CA 0.460 58.623 58.200 -0.061 0.000 0.949 405 S CB -0.275 62.926 63.200 0.002 0.000 0.766 405 S HN 0.583 nan 8.310 nan 0.000 0.517 406 Q N 0.142 119.913 119.800 -0.049 0.000 2.458 406 Q HA 0.467 4.809 4.340 0.003 0.000 0.282 406 Q C -2.347 173.635 176.000 -0.030 0.000 1.106 406 Q CA -2.358 53.427 55.803 -0.031 0.000 0.814 406 Q CB 0.878 29.612 28.738 -0.007 0.000 1.425 406 Q HN -0.037 nan 8.270 nan 0.000 0.437 407 P HA -0.135 nan 4.420 nan 0.000 0.216 407 P C -0.172 177.126 177.300 -0.002 0.000 1.150 407 P CA 1.192 64.274 63.100 -0.030 0.000 0.837 407 P CB 0.435 32.107 31.700 -0.046 0.000 0.786 408 E N 0.426 120.630 120.200 0.006 0.000 2.194 408 E HA 0.176 4.528 4.350 0.003 0.000 0.284 408 E C -2.309 174.328 176.600 0.061 0.000 1.035 408 E CA -2.779 53.638 56.400 0.028 0.000 0.836 408 E CB 0.506 30.217 29.700 0.019 0.000 1.070 408 E HN 0.029 nan 8.360 nan 0.000 0.401 409 P HA 0.057 nan 4.420 nan 0.000 0.269 409 P C -1.238 176.182 177.300 0.200 0.000 1.209 409 P CA -0.108 63.060 63.100 0.113 0.000 0.776 409 P CB 0.539 32.230 31.700 -0.015 0.000 0.876 410 K N 2.865 123.406 120.400 0.236 0.000 2.358 410 K HA 0.419 4.741 4.320 0.003 0.000 0.260 410 K C -1.264 175.451 176.600 0.191 0.000 0.956 410 K CA -0.881 55.522 56.287 0.194 0.000 0.834 410 K CB 0.369 32.929 32.500 0.100 0.000 1.102 410 K HN 0.218 nan 8.250 nan 0.000 0.431 411 L N 6.224 127.490 121.223 0.072 0.000 2.418 411 L HA 0.213 4.555 4.340 0.003 0.000 0.274 411 L C -0.061 176.719 176.870 -0.151 0.000 1.135 411 L CA 0.587 55.258 54.840 -0.283 0.000 0.870 411 L CB 0.201 42.087 42.059 -0.289 0.000 1.154 411 L HN 0.903 nan 8.230 nan 0.000 0.462 412 L N 4.877 126.002 121.223 -0.164 0.000 2.286 412 L HA 0.295 4.637 4.340 0.003 0.000 0.203 412 L C 0.735 177.565 176.870 -0.066 0.000 1.068 412 L CA 0.131 54.934 54.840 -0.061 0.000 0.811 412 L CB -0.228 41.833 42.059 0.002 0.000 0.989 412 L HN 0.773 nan 8.230 nan 0.000 0.467 413 R N -1.637 118.800 120.500 -0.106 0.000 2.774 413 R HA 0.432 4.774 4.340 0.003 0.000 0.279 413 R C -1.533 174.699 176.300 -0.112 0.000 1.022 413 R CA -0.723 55.328 56.100 -0.082 0.000 0.855 413 R CB 1.152 31.431 30.300 -0.035 0.000 1.279 413 R HN -0.323 nan 8.270 nan 0.000 0.485 414 T N 1.700 116.201 114.554 -0.088 0.000 2.824 414 T HA 0.501 4.853 4.350 0.003 0.000 0.282 414 T C -0.245 174.404 174.700 -0.084 0.000 0.993 414 T CA -0.643 61.401 62.100 -0.092 0.000 0.967 414 T CB 1.048 69.868 68.868 -0.081 0.000 0.960 414 T HN 0.377 nan 8.240 nan 0.000 0.441 415 I N 3.420 123.921 120.570 -0.114 0.000 2.306 415 I HA 0.244 4.416 4.170 0.003 0.000 0.288 415 I C 0.465 176.488 176.117 -0.156 0.000 1.036 415 I CA -0.691 60.515 61.300 -0.157 0.000 1.221 415 I CB 0.719 38.547 38.000 -0.286 0.000 1.385 415 I HN 0.417 nan 8.210 nan 0.000 0.472 416 E N 4.756 124.895 120.200 -0.100 0.000 2.331 416 E HA 0.248 4.600 4.350 0.003 0.000 0.272 416 E C 0.895 177.456 176.600 -0.065 0.000 1.036 416 E CA -0.017 56.339 56.400 -0.073 0.000 0.864 416 E CB 1.490 31.162 29.700 -0.046 0.000 1.035 416 E HN 0.876 nan 8.360 nan 0.000 0.408 417 G N 2.383 111.154 108.800 -0.049 0.000 2.221 417 G HA2 -0.329 3.633 3.960 0.003 0.000 0.265 417 G HA3 -0.329 3.633 3.960 0.003 0.000 0.265 417 G C 0.900 175.814 174.900 0.023 0.000 1.041 417 G CA 0.446 45.539 45.100 -0.012 0.000 0.807 417 G HN 0.604 nan 8.290 nan 0.000 0.502 418 A N -1.376 121.417 122.820 -0.046 0.000 2.066 418 A HA 0.672 4.994 4.320 0.003 0.000 0.218 418 A C 1.526 179.280 177.584 0.284 0.000 1.157 418 A CA 2.119 54.138 52.037 -0.030 0.000 0.670 418 A CB 0.038 18.834 19.000 -0.340 0.000 0.804 418 A HN 2.388 nan 8.150 nan 0.000 0.453 419 A N -1.834 121.089 122.820 0.172 0.000 2.610 419 A HA 0.609 4.931 4.320 0.003 0.000 0.291 419 A C 0.076 177.719 177.584 0.098 0.000 1.086 419 A CA -0.107 52.049 52.037 0.198 0.000 0.677 419 A CB 0.234 19.289 19.000 0.093 0.000 1.278 419 A HN 0.083 nan 8.150 nan 0.000 0.414 420 E N -0.266 119.987 120.200 0.088 0.000 2.216 420 E HA 0.329 4.680 4.350 0.003 0.000 0.192 420 E C 0.502 177.106 176.600 0.007 0.000 0.973 420 E CA 0.968 57.397 56.400 0.047 0.000 0.851 420 E CB 0.417 30.157 29.700 0.068 0.000 0.804 420 E HN 0.864 nan 8.360 nan 0.000 0.477 421 A N 1.267 124.079 122.820 -0.013 0.000 3.277 421 A HA 0.280 4.602 4.320 0.003 0.000 0.281 421 A C -0.761 176.764 177.584 -0.098 0.000 1.179 421 A CA -0.423 51.581 52.037 -0.056 0.000 0.879 421 A CB 0.952 19.941 19.000 -0.018 0.000 1.374 421 A HN -0.001 nan 8.150 nan 0.000 0.590 422 S N 0.826 116.463 115.700 -0.106 0.000 2.472 422 S HA 0.717 5.189 4.470 0.003 0.000 0.303 422 S C 0.228 174.728 174.600 -0.167 0.000 1.099 422 S CA -0.481 57.642 58.200 -0.128 0.000 1.077 422 S CB 0.743 63.895 63.200 -0.081 0.000 1.031 422 S HN 0.566 nan 8.310 nan 0.000 0.487 423 L N 3.679 124.774 121.223 -0.213 0.000 2.959 423 L HA 0.459 4.801 4.340 0.003 0.000 0.259 423 L C 0.319 177.102 176.870 -0.145 0.000 1.185 423 L CA 0.010 54.704 54.840 -0.244 0.000 0.998 423 L CB 0.355 42.129 42.059 -0.474 0.000 1.337 423 L HN 0.617 nan 8.230 nan 0.000 0.555 424 Q N 0.915 120.655 119.800 -0.100 0.000 2.268 424 Q HA 0.490 4.832 4.340 0.003 0.000 0.266 424 Q C -2.021 173.967 176.000 -0.020 0.000 1.006 424 Q CA -0.178 55.600 55.803 -0.042 0.000 0.824 424 Q CB 3.669 32.379 28.738 -0.046 0.000 1.306 424 Q HN -0.073 nan 8.270 nan 0.000 0.424 425 V N 3.558 123.472 119.914 0.000 0.000 2.789 425 V HA 0.622 4.744 4.120 0.003 0.000 0.311 425 V C -1.720 174.372 176.094 -0.003 0.000 1.073 425 V CA -0.145 62.147 62.300 -0.013 0.000 0.921 425 V CB 2.423 34.209 31.823 -0.062 0.000 1.009 425 V HN 0.919 nan 8.190 nan 0.000 0.426 426 Q N 4.086 123.897 119.800 0.019 0.000 2.389 426 Q HA 0.517 4.859 4.340 0.003 0.000 0.277 426 Q C -1.671 174.385 176.000 0.094 0.000 1.082 426 Q CA -0.498 55.350 55.803 0.075 0.000 0.810 426 Q CB 3.048 31.851 28.738 0.108 0.000 1.374 426 Q HN 0.701 nan 8.270 nan 0.000 0.422 427 F N 0.726 120.762 119.950 0.143 0.000 2.382 427 F HA 0.115 4.644 4.527 0.004 0.000 0.331 427 F C 1.026 176.987 175.800 0.269 0.000 1.121 427 F CA -0.214 57.898 58.000 0.187 0.000 1.183 427 F CB 0.589 39.641 39.000 0.087 0.000 1.207 427 F HN 0.440 nan 8.300 nan 0.000 0.555 428 H N 3.447 122.827 119.070 0.517 0.000 3.004 428 H HA 0.093 4.651 4.556 0.003 0.000 0.316 428 H C -2.228 173.236 175.328 0.227 0.000 1.014 428 H CA -1.387 54.887 56.048 0.376 0.000 1.454 428 H CB 0.807 30.799 29.762 0.383 0.000 1.472 428 H HN 0.200 nan 8.280 nan 0.000 0.571 429 P HA -0.066 nan 4.420 nan 0.000 0.268 429 P C 0.598 178.023 177.300 0.210 0.000 1.204 429 P CA 0.113 63.297 63.100 0.140 0.000 0.768 429 P CB 0.765 32.481 31.700 0.026 0.000 0.842 430 V N -0.050 119.938 119.914 0.123 0.000 3.548 430 V HA 0.325 4.447 4.120 0.003 0.000 0.279 430 V C 1.591 177.716 176.094 0.053 0.000 1.446 430 V CA 1.181 63.538 62.300 0.095 0.000 1.023 430 V CB -0.267 31.600 31.823 0.074 0.000 0.820 430 V HN 0.513 nan 8.190 nan 0.000 0.438 431 G N 0.578 109.401 108.800 0.037 0.000 2.650 431 G HA2 0.426 4.388 3.960 0.003 0.000 0.214 431 G HA3 0.426 4.388 3.960 0.003 0.000 0.214 431 G C 1.038 175.952 174.900 0.023 0.000 1.136 431 G CA 0.708 45.820 45.100 0.021 0.000 0.789 431 G HN 1.513 nan 8.290 nan 0.000 0.536 432 G N 0.000 108.818 108.800 0.030 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.115 45.100 0.025 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925