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 1c83_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.672 176.600 0.121 0.000 1.382 2 E CA 0.000 56.445 56.400 0.076 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 M N 1.172 120.852 119.600 0.134 0.000 2.252 3 M HA -0.184 4.297 4.480 0.001 0.000 0.257 3 M C 1.280 177.794 176.300 0.357 0.000 1.077 3 M CA 2.115 57.559 55.300 0.240 0.000 1.066 3 M CB -0.113 32.540 32.600 0.087 0.000 1.380 3 M HN 0.545 nan 8.290 nan 0.000 0.412 4 E N 0.918 121.248 120.200 0.217 0.000 2.170 4 E HA -0.077 4.273 4.350 0.001 0.000 0.191 4 E C 1.872 178.605 176.600 0.222 0.000 0.981 4 E CA 0.627 57.150 56.400 0.204 0.000 0.830 4 E CB 0.200 29.955 29.700 0.092 0.000 0.775 4 E HN 0.612 nan 8.360 nan 0.000 0.470 5 K N 0.658 121.153 120.400 0.159 0.000 2.025 5 K HA -0.198 4.122 4.320 0.001 0.000 0.207 5 K C 2.171 178.845 176.600 0.123 0.000 1.049 5 K CA 1.543 57.904 56.287 0.123 0.000 0.933 5 K CB -0.086 32.464 32.500 0.082 0.000 0.714 5 K HN 0.138 nan 8.250 nan 0.000 0.438 6 E N 0.579 120.869 120.200 0.150 0.000 2.085 6 E HA -0.242 4.109 4.350 0.001 0.000 0.194 6 E C 1.874 178.510 176.600 0.061 0.000 0.994 6 E CA 1.143 57.605 56.400 0.103 0.000 0.801 6 E CB -0.212 29.592 29.700 0.174 0.000 0.743 6 E HN 0.258 nan 8.360 nan 0.000 0.453 7 F N 1.736 121.736 119.950 0.084 0.000 2.095 7 F HA -0.188 4.339 4.527 0.001 0.000 0.298 7 F C 2.096 177.928 175.800 0.054 0.000 1.104 7 F CA 2.171 60.221 58.000 0.084 0.000 1.232 7 F CB -0.082 39.057 39.000 0.232 0.000 0.987 7 F HN 0.062 nan 8.300 nan 0.000 0.475 8 E N -0.350 120.027 120.200 0.294 0.000 2.051 8 E HA -0.306 4.044 4.350 0.001 0.000 0.192 8 E C 2.191 178.787 176.600 -0.007 0.000 0.991 8 E CA 1.379 57.875 56.400 0.161 0.000 0.799 8 E CB -0.352 29.453 29.700 0.175 0.000 0.748 8 E HN 0.563 nan 8.360 nan 0.000 0.449 9 Q N 0.742 120.520 119.800 -0.037 0.000 1.998 9 Q HA -0.226 4.115 4.340 0.001 0.000 0.209 9 Q C 2.234 178.098 176.000 -0.227 0.000 1.002 9 Q CA 1.886 57.625 55.803 -0.106 0.000 0.858 9 Q CB -0.185 28.503 28.738 -0.083 0.000 0.932 9 Q HN 0.277 nan 8.270 nan 0.000 0.416 10 I N 0.525 120.852 120.570 -0.405 0.000 2.264 10 I HA -0.295 3.876 4.170 0.001 0.000 0.248 10 I C 1.869 177.621 176.117 -0.609 0.000 1.111 10 I CA 1.236 62.108 61.300 -0.714 0.000 1.382 10 I CB -0.325 36.819 38.000 -1.426 0.000 1.060 10 I HN 0.289 nan 8.210 nan 0.000 0.418 11 D N 1.054 121.214 120.400 -0.400 0.000 2.084 11 D HA -0.203 4.438 4.640 0.001 0.000 0.196 11 D C 2.190 178.436 176.300 -0.091 0.000 0.985 11 D CA 1.405 55.319 54.000 -0.142 0.000 0.826 11 D CB -0.158 40.586 40.800 -0.094 0.000 0.978 11 D HN 0.314 nan 8.370 nan 0.000 0.456 12 K N 0.449 120.800 120.400 -0.082 0.000 2.020 12 K HA -0.153 4.168 4.320 0.001 0.000 0.212 12 K C 1.764 178.317 176.600 -0.077 0.000 1.050 12 K CA 2.036 58.289 56.287 -0.057 0.000 0.929 12 K CB -0.526 31.951 32.500 -0.038 0.000 0.714 12 K HN 0.157 nan 8.250 nan 0.000 0.443 13 S N -0.053 115.574 115.700 -0.123 0.000 2.660 13 S HA 0.141 4.612 4.470 0.001 0.000 0.223 13 S C 1.155 175.685 174.600 -0.117 0.000 0.963 13 S CA 0.195 58.325 58.200 -0.116 0.000 0.932 13 S CB -0.436 62.687 63.200 -0.129 0.000 0.775 13 S HN 0.657 nan 8.310 nan 0.000 0.531 14 G N 1.981 110.713 108.800 -0.113 0.000 2.422 14 G HA2 -0.294 3.667 3.960 0.001 0.000 0.301 14 G HA3 -0.294 3.667 3.960 0.001 0.000 0.301 14 G C 0.398 175.235 174.900 -0.105 0.000 0.981 14 G CA 0.546 45.603 45.100 -0.073 0.000 0.994 14 G HN 1.341 nan 8.290 nan 0.000 0.514 15 S N -2.128 113.419 115.700 -0.255 0.000 2.588 15 S HA 0.237 4.708 4.470 0.001 0.000 0.245 15 S C 1.319 175.750 174.600 -0.282 0.000 1.021 15 S CA 0.203 58.260 58.200 -0.237 0.000 1.006 15 S CB -0.191 62.867 63.200 -0.236 0.000 0.830 15 S HN 0.495 nan 8.310 nan 0.000 0.468 16 W N 1.511 122.753 121.300 -0.098 0.000 2.358 16 W HA 0.010 4.671 4.660 0.001 0.000 0.303 16 W C 2.703 179.232 176.519 0.016 0.000 1.208 16 W CA 1.035 58.331 57.345 -0.082 0.000 1.274 16 W CB -0.357 29.030 29.460 -0.122 0.000 1.138 16 W HN 0.550 nan 8.180 nan 0.000 0.515 17 A N 0.368 123.320 122.820 0.220 0.000 1.902 17 A HA -0.111 4.210 4.320 0.001 0.000 0.217 17 A C 2.043 179.727 177.584 0.166 0.000 1.181 17 A CA 2.357 54.517 52.037 0.204 0.000 0.623 17 A CB -1.269 17.809 19.000 0.130 0.000 0.818 17 A HN 0.210 nan 8.150 nan 0.000 0.443 18 A N -0.166 122.692 122.820 0.064 0.000 1.930 18 A HA -0.009 4.312 4.320 0.001 0.000 0.217 18 A C 2.014 179.609 177.584 0.019 0.000 1.175 18 A CA 1.438 53.485 52.037 0.017 0.000 0.627 18 A CB -0.443 18.534 19.000 -0.038 0.000 0.815 18 A HN 0.408 nan 8.150 nan 0.000 0.443 19 I N -1.378 119.199 120.570 0.012 0.000 2.179 19 I HA -0.235 3.936 4.170 0.001 0.000 0.242 19 I C 2.418 178.621 176.117 0.144 0.000 1.088 19 I CA 1.680 62.996 61.300 0.026 0.000 1.357 19 I CB -1.442 36.509 38.000 -0.081 0.000 1.051 19 I HN 0.560 nan 8.210 nan 0.000 0.409 20 Y N 2.187 122.555 120.300 0.114 0.000 2.145 20 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 20 Y C 2.739 178.701 175.900 0.104 0.000 1.145 20 Y CA 1.749 59.933 58.100 0.141 0.000 1.148 20 Y CB -0.417 38.143 38.460 0.167 0.000 0.981 20 Y HN 0.131 nan 8.280 nan 0.000 0.507 21 Q N 0.662 120.418 119.800 -0.074 0.000 2.135 21 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 21 Q C 1.847 177.801 176.000 -0.076 0.000 0.981 21 Q CA 1.827 57.553 55.803 -0.127 0.000 0.856 21 Q CB -0.673 28.048 28.738 -0.028 0.000 0.902 21 Q HN 0.585 nan 8.270 nan 0.000 0.425 22 D N -0.055 120.325 120.400 -0.033 0.000 2.123 22 D HA -0.145 4.496 4.640 0.001 0.000 0.196 22 D C 2.026 178.344 176.300 0.030 0.000 0.992 22 D CA 0.860 54.860 54.000 0.000 0.000 0.833 22 D CB -0.227 40.573 40.800 -0.000 0.000 0.954 22 D HN 0.282 nan 8.370 nan 0.000 0.455 23 I N 0.607 121.173 120.570 -0.007 0.000 2.142 23 I HA -0.245 3.926 4.170 0.001 0.000 0.240 23 I C 2.636 178.724 176.117 -0.049 0.000 1.078 23 I CA 0.987 62.285 61.300 -0.004 0.000 1.343 23 I CB -0.124 37.894 38.000 0.031 0.000 1.046 23 I HN -0.092 nan 8.210 nan 0.000 0.405 24 R N -0.376 120.019 120.500 -0.175 0.000 2.113 24 R HA -0.265 4.076 4.340 0.001 0.000 0.244 24 R C 2.446 178.729 176.300 -0.028 0.000 1.142 24 R CA 1.890 57.908 56.100 -0.137 0.000 0.953 24 R CB -0.812 29.352 30.300 -0.227 0.000 0.860 24 R HN 0.542 nan 8.270 nan 0.000 0.438 25 H N 0.756 119.772 119.070 -0.090 0.000 2.353 25 H HA -0.105 4.452 4.556 0.001 0.000 0.300 25 H C 1.368 176.666 175.328 -0.049 0.000 1.090 25 H CA 1.670 57.682 56.048 -0.059 0.000 1.327 25 H CB 0.285 30.015 29.762 -0.053 0.000 1.383 25 H HN 0.338 nan 8.280 nan 0.000 0.508 26 E N 0.469 120.663 120.200 -0.009 0.000 2.285 26 E HA 0.094 4.444 4.350 0.001 0.000 0.194 26 E C 0.860 177.418 176.600 -0.070 0.000 0.997 26 E CA 0.165 56.541 56.400 -0.040 0.000 0.845 26 E CB 0.152 29.873 29.700 0.035 0.000 0.782 26 E HN 0.383 nan 8.360 nan 0.000 0.491 27 A N 1.444 124.236 122.820 -0.047 0.000 2.531 27 A HA 0.048 4.369 4.320 0.001 0.000 0.236 27 A C 0.411 177.949 177.584 -0.077 0.000 1.062 27 A CA -0.020 52.008 52.037 -0.014 0.000 0.760 27 A CB 0.324 19.341 19.000 0.028 0.000 0.995 27 A HN 0.044 nan 8.150 nan 0.000 0.501 28 S N 0.554 116.210 115.700 -0.074 0.000 2.558 28 S HA 0.152 4.622 4.470 0.001 0.000 0.291 28 S C 0.004 174.407 174.600 -0.328 0.000 1.306 28 S CA 0.526 58.549 58.200 -0.296 0.000 1.056 28 S CB 0.152 63.287 63.200 -0.109 0.000 0.836 28 S HN 0.729 nan 8.310 nan 0.000 0.504 29 D N 2.132 122.131 120.400 -0.669 0.000 2.389 29 D HA 0.434 5.075 4.640 0.001 0.000 0.256 29 D C -1.244 174.646 176.300 -0.684 0.000 1.239 29 D CA -0.374 53.372 54.000 -0.423 0.000 0.925 29 D CB 0.079 40.729 40.800 -0.250 0.000 1.145 29 D HN 0.173 nan 8.370 nan 0.000 0.542 30 F N 2.731 122.332 119.950 -0.582 0.000 2.523 30 F HA 0.566 5.093 4.527 0.001 0.000 0.329 30 F C -1.526 174.233 175.800 -0.068 0.000 1.061 30 F CA -2.072 55.656 58.000 -0.453 0.000 0.967 30 F CB 0.991 39.529 39.000 -0.771 0.000 1.218 30 F HN 0.125 nan 8.300 nan 0.000 0.480 31 P HA 0.067 nan 4.420 nan 0.000 0.268 31 P C -0.766 176.708 177.300 0.290 0.000 1.205 31 P CA -0.130 63.093 63.100 0.206 0.000 0.771 31 P CB 0.553 32.337 31.700 0.140 0.000 0.858 32 C N 3.315 122.758 119.300 0.239 0.000 2.808 32 C HA 0.310 4.771 4.460 0.001 0.000 0.261 32 C C 2.039 177.088 174.990 0.098 0.000 1.574 32 C CA -0.370 58.765 59.018 0.195 0.000 1.611 32 C CB -1.447 26.405 27.740 0.187 0.000 2.726 32 C HN 0.644 nan 8.230 nan 0.000 0.528 33 R N 1.378 121.928 120.500 0.083 0.000 2.096 33 R HA -0.141 4.200 4.340 0.001 0.000 0.240 33 R C 2.364 178.657 176.300 -0.012 0.000 1.139 33 R CA 1.968 58.089 56.100 0.035 0.000 0.952 33 R CB -0.407 29.918 30.300 0.041 0.000 0.854 33 R HN 0.572 nan 8.270 nan 0.000 0.436 34 V N 0.132 120.047 119.914 0.001 0.000 2.407 34 V HA -0.162 3.959 4.120 0.001 0.000 0.248 34 V C 1.967 177.876 176.094 -0.309 0.000 1.055 34 V CA 2.070 64.323 62.300 -0.078 0.000 1.049 34 V CB -0.602 31.227 31.823 0.009 0.000 0.662 34 V HN 0.378 nan 8.190 nan 0.000 0.455 35 A N 0.132 122.801 122.820 -0.252 0.000 1.917 35 A HA -0.208 4.113 4.320 0.001 0.000 0.219 35 A C 2.109 179.499 177.584 -0.325 0.000 1.182 35 A CA 2.089 53.856 52.037 -0.449 0.000 0.633 35 A CB -0.569 18.423 19.000 -0.013 0.000 0.819 35 A HN 0.551 nan 8.150 nan 0.000 0.448 36 K N -0.255 120.056 120.400 -0.149 0.000 2.487 36 K HA 0.244 4.565 4.320 0.001 0.000 0.192 36 K C 0.105 176.646 176.600 -0.098 0.000 1.027 36 K CA -0.091 56.141 56.287 -0.092 0.000 1.054 36 K CB -0.452 32.031 32.500 -0.028 0.000 0.824 36 K HN 0.488 nan 8.250 nan 0.000 0.510 37 L N 1.874 123.011 121.223 -0.142 0.000 2.485 37 L HA -0.008 4.333 4.340 0.001 0.000 0.275 37 L C -1.102 175.713 176.870 -0.093 0.000 1.207 37 L CA -1.184 53.594 54.840 -0.102 0.000 0.855 37 L CB 0.107 42.099 42.059 -0.111 0.000 1.114 37 L HN -0.108 nan 8.230 nan 0.000 0.485 38 P HA -0.243 nan 4.420 nan 0.000 0.216 38 P C 1.183 178.460 177.300 -0.039 0.000 1.154 38 P CA 1.528 64.605 63.100 -0.038 0.000 0.865 38 P CB 0.035 31.721 31.700 -0.022 0.000 0.789 39 K N -1.400 118.975 120.400 -0.042 0.000 2.280 39 K HA -0.095 4.226 4.320 0.001 0.000 0.202 39 K C 1.130 177.710 176.600 -0.034 0.000 1.047 39 K CA 1.451 57.721 56.287 -0.029 0.000 0.942 39 K CB -0.607 31.881 32.500 -0.020 0.000 0.739 39 K HN 0.054 nan 8.250 nan 0.000 0.457 40 N N 1.040 119.684 118.700 -0.094 0.000 2.270 40 N HA 0.029 4.770 4.740 0.001 0.000 0.198 40 N C 0.760 176.226 175.510 -0.072 0.000 1.117 40 N CA 0.187 53.161 53.050 -0.126 0.000 0.845 40 N CB 0.570 38.780 38.487 -0.462 0.000 0.980 40 N HN 0.324 nan 8.380 nan 0.000 0.486 41 K N 1.690 122.063 120.400 -0.046 0.000 2.032 41 K HA -0.139 4.182 4.320 0.001 0.000 0.209 41 K C 1.210 177.814 176.600 0.007 0.000 1.048 41 K CA 1.477 57.751 56.287 -0.021 0.000 0.927 41 K CB 0.064 32.556 32.500 -0.014 0.000 0.712 41 K HN 0.183 nan 8.250 nan 0.000 0.441 42 N N 0.559 119.272 118.700 0.021 0.000 2.571 42 N HA -0.111 4.630 4.740 0.001 0.000 0.189 42 N C 0.662 176.210 175.510 0.063 0.000 1.154 42 N CA 0.711 53.781 53.050 0.032 0.000 0.907 42 N CB -0.039 38.467 38.487 0.032 0.000 0.977 42 N HN 0.203 nan 8.380 nan 0.000 0.449 43 R N -0.880 119.681 120.500 0.101 0.000 2.362 43 R HA 0.234 4.574 4.340 0.001 0.000 0.227 43 R C -0.488 175.910 176.300 0.162 0.000 0.905 43 R CA -0.202 56.001 56.100 0.171 0.000 1.067 43 R CB 0.172 30.657 30.300 0.308 0.000 1.078 43 R HN 0.160 nan 8.270 nan 0.000 0.516 44 N N 0.778 119.538 118.700 0.100 0.000 2.372 44 N HA 0.128 4.869 4.740 0.001 0.000 0.291 44 N C 0.183 175.673 175.510 -0.033 0.000 1.024 44 N CA -0.216 52.879 53.050 0.075 0.000 0.873 44 N CB 2.178 40.715 38.487 0.083 0.000 1.206 44 N HN 0.007 nan 8.380 nan 0.000 0.486 45 R N 1.829 122.257 120.500 -0.120 0.000 2.062 45 R HA 0.027 4.368 4.340 0.001 0.000 0.226 45 R C -0.341 175.664 176.300 -0.491 0.000 1.125 45 R CA 1.298 57.174 56.100 -0.374 0.000 0.966 45 R CB 0.179 30.162 30.300 -0.529 0.000 0.861 45 R HN 0.479 nan 8.270 nan 0.000 0.433 46 Y N -0.165 120.153 120.300 0.029 0.000 2.364 46 Y HA 0.328 4.879 4.550 0.002 0.000 0.340 46 Y C 0.839 176.760 175.900 0.034 0.000 0.975 46 Y CA -1.072 57.049 58.100 0.035 0.000 1.089 46 Y CB 1.519 40.002 38.460 0.038 0.000 1.192 46 Y HN -0.110 nan 8.280 nan 0.000 0.454 47 R N 0.690 121.294 120.500 0.175 0.000 2.133 47 R HA -0.190 4.151 4.340 0.001 0.000 0.247 47 R C -0.089 176.276 176.300 0.108 0.000 1.151 47 R CA 2.138 58.305 56.100 0.112 0.000 0.971 47 R CB 0.123 30.477 30.300 0.091 0.000 0.866 47 R HN 0.751 nan 8.270 nan 0.000 0.447 48 D N -0.331 120.146 120.400 0.128 0.000 2.368 48 D HA 0.044 4.685 4.640 0.001 0.000 0.218 48 D C -0.553 175.798 176.300 0.084 0.000 1.112 48 D CA 0.201 54.255 54.000 0.090 0.000 0.834 48 D CB 0.969 41.812 40.800 0.072 0.000 0.953 48 D HN 0.018 nan 8.370 nan 0.000 0.505 49 V N -0.037 119.947 119.914 0.118 0.000 2.409 49 V HA 0.595 4.716 4.120 0.001 0.000 0.290 49 V C -1.018 175.122 176.094 0.077 0.000 1.017 49 V CA -0.162 62.189 62.300 0.084 0.000 0.841 49 V CB 1.472 33.339 31.823 0.073 0.000 1.003 49 V HN -0.108 nan 8.190 nan 0.000 0.426 50 S N 7.845 123.557 115.700 0.021 0.000 2.569 50 S HA 0.717 5.188 4.470 0.001 0.000 0.280 50 S C -3.003 171.557 174.600 -0.066 0.000 1.111 50 S CA -1.023 57.201 58.200 0.040 0.000 0.887 50 S CB 2.633 65.874 63.200 0.067 0.000 1.095 50 S HN 0.804 nan 8.310 nan 0.000 0.476 51 P HA 0.315 nan 4.420 nan 0.000 0.279 51 P C -0.821 176.474 177.300 -0.008 0.000 1.239 51 P CA -0.434 62.611 63.100 -0.092 0.000 0.789 51 P CB 0.128 31.825 31.700 -0.006 0.000 0.933 52 F N 1.561 121.527 119.950 0.027 0.000 2.602 52 F HA -0.026 4.502 4.527 0.001 0.000 0.367 52 F C 1.895 177.668 175.800 -0.045 0.000 1.126 52 F CA 0.331 58.332 58.000 0.002 0.000 1.321 52 F CB -0.558 38.368 39.000 -0.124 0.000 1.094 52 F HN 0.336 nan 8.300 nan 0.000 0.594 53 D N 0.546 121.090 120.400 0.239 0.000 2.149 53 D HA -0.224 4.417 4.640 0.001 0.000 0.198 53 D C 2.004 178.358 176.300 0.090 0.000 0.990 53 D CA 2.063 56.151 54.000 0.147 0.000 0.839 53 D CB -0.410 40.475 40.800 0.142 0.000 0.948 53 D HN 0.793 nan 8.370 nan 0.000 0.460 54 H N -0.044 119.060 119.070 0.057 0.000 2.457 54 H HA 0.054 4.611 4.556 0.002 0.000 0.294 54 H C 1.512 176.867 175.328 0.044 0.000 1.064 54 H CA 1.692 57.726 56.048 -0.023 0.000 1.330 54 H CB -0.185 29.452 29.762 -0.208 0.000 1.395 54 H HN 0.048 nan 8.280 nan 0.000 0.541 55 S N 0.281 115.793 115.700 -0.313 0.000 2.559 55 S HA 0.128 4.599 4.470 0.001 0.000 0.226 55 S C 0.843 175.431 174.600 -0.021 0.000 1.000 55 S CA -0.716 57.422 58.200 -0.103 0.000 0.948 55 S CB -0.011 63.138 63.200 -0.084 0.000 0.870 55 S HN 0.620 nan 8.310 nan 0.000 0.497 56 R N 1.419 121.909 120.500 -0.016 0.000 2.694 56 R HA 0.292 4.633 4.340 0.001 0.000 0.268 56 R C -0.338 175.950 176.300 -0.020 0.000 1.061 56 R CA -0.460 55.632 56.100 -0.014 0.000 1.133 56 R CB 0.140 30.460 30.300 0.033 0.000 1.020 56 R HN 0.119 nan 8.270 nan 0.000 0.475 57 I N 2.601 123.131 120.570 -0.066 0.000 2.371 57 I HA 0.138 4.309 4.170 0.001 0.000 0.290 57 I C 0.365 176.441 176.117 -0.068 0.000 1.028 57 I CA -0.318 60.943 61.300 -0.065 0.000 1.345 57 I CB 1.044 38.977 38.000 -0.112 0.000 1.407 57 I HN 0.633 nan 8.210 nan 0.000 0.501 58 K N 5.812 126.213 120.400 0.003 0.000 2.227 58 K HA 0.366 4.687 4.320 0.001 0.000 0.280 58 K C -0.615 176.017 176.600 0.054 0.000 1.041 58 K CA -1.023 55.282 56.287 0.029 0.000 0.905 58 K CB 1.314 33.862 32.500 0.080 0.000 1.068 58 K HN 0.221 nan 8.250 nan 0.000 0.470 59 L N 3.147 124.362 121.223 -0.013 0.000 2.514 59 L HA -0.025 4.316 4.340 0.001 0.000 0.280 59 L C 0.763 177.737 176.870 0.173 0.000 1.223 59 L CA 0.571 55.410 54.840 -0.003 0.000 0.864 59 L CB -0.388 41.638 42.059 -0.055 0.000 1.118 59 L HN 0.594 nan 8.230 nan 0.000 0.494 60 H N 2.843 121.920 119.070 0.012 0.000 2.799 60 H HA 0.259 4.816 4.556 0.001 0.000 0.225 60 H C -0.144 175.200 175.328 0.026 0.000 1.904 60 H CA -0.438 55.625 56.048 0.025 0.000 1.344 60 H CB 0.104 29.893 29.762 0.045 0.000 1.744 60 H HN 0.542 nan 8.280 nan 0.000 0.542 61 Q N -0.366 119.510 119.800 0.127 0.000 2.416 61 Q HA 0.302 4.643 4.340 0.001 0.000 0.281 61 Q C -0.265 175.765 176.000 0.050 0.000 1.067 61 Q CA -0.946 54.903 55.803 0.076 0.000 0.809 61 Q CB 1.733 30.508 28.738 0.060 0.000 1.418 61 Q HN 0.234 nan 8.270 nan 0.000 0.411 62 E N 0.507 120.731 120.200 0.040 0.000 2.318 62 E HA -0.107 4.244 4.350 0.001 0.000 0.193 62 E C 0.358 176.973 176.600 0.026 0.000 0.998 62 E CA 0.678 57.096 56.400 0.029 0.000 0.859 62 E CB 0.315 30.030 29.700 0.025 0.000 0.812 62 E HN 0.770 nan 8.360 nan 0.000 0.492 63 D N 1.116 121.533 120.400 0.028 0.000 2.087 63 D HA -0.139 4.501 4.640 0.001 0.000 0.192 63 D C 0.267 176.579 176.300 0.020 0.000 0.993 63 D CA 1.083 55.099 54.000 0.026 0.000 0.828 63 D CB 0.266 41.087 40.800 0.036 0.000 0.968 63 D HN -0.048 nan 8.370 nan 0.000 0.448 64 N N -0.788 117.916 118.700 0.008 0.000 2.839 64 N HA 0.019 4.760 4.740 0.001 0.000 0.258 64 N C -1.403 174.093 175.510 -0.023 0.000 1.150 64 N CA -0.286 52.766 53.050 0.003 0.000 0.957 64 N CB 1.079 39.566 38.487 -0.000 0.000 1.560 64 N HN -0.017 nan 8.380 nan 0.000 0.588 65 D N 1.658 122.067 120.400 0.016 0.000 2.336 65 D HA -0.039 4.602 4.640 0.001 0.000 0.229 65 D C 0.026 176.320 176.300 -0.010 0.000 1.061 65 D CA 0.119 54.123 54.000 0.007 0.000 0.875 65 D CB -0.436 40.390 40.800 0.043 0.000 0.904 65 D HN 0.444 nan 8.370 nan 0.000 0.525 66 Y N 0.908 121.145 120.300 -0.104 0.000 2.336 66 Y HA 0.453 5.003 4.550 0.001 0.000 0.335 66 Y C -0.585 175.241 175.900 -0.124 0.000 1.046 66 Y CA -1.025 57.023 58.100 -0.086 0.000 1.198 66 Y CB 0.485 38.907 38.460 -0.063 0.000 1.182 66 Y HN -0.006 nan 8.280 nan 0.000 0.502 67 I N 6.000 125.952 120.570 -1.030 0.000 2.769 67 I HA 0.288 4.459 4.170 0.001 0.000 0.298 67 I C -0.955 174.516 176.117 -1.076 0.000 1.128 67 I CA -0.972 59.803 61.300 -0.876 0.000 1.031 67 I CB 1.700 39.468 38.000 -0.385 0.000 1.235 67 I HN 0.640 nan 8.210 nan 0.000 0.423 68 N N 6.067 124.407 118.700 -0.601 0.000 2.819 68 N HA 0.379 5.120 4.740 0.001 0.000 0.284 68 N C -1.163 174.235 175.510 -0.186 0.000 1.196 68 N CA 0.259 53.154 53.050 -0.259 0.000 1.114 68 N CB -0.030 38.443 38.487 -0.022 0.000 1.437 68 N HN 0.640 nan 8.380 nan 0.000 0.518 69 A N 1.175 123.866 122.820 -0.214 0.000 2.549 69 A HA 0.702 5.023 4.320 0.001 0.000 0.297 69 A C -0.936 176.580 177.584 -0.113 0.000 1.061 69 A CA -0.618 51.330 52.037 -0.147 0.000 0.690 69 A CB 1.311 20.205 19.000 -0.176 0.000 1.287 69 A HN 0.324 nan 8.150 nan 0.000 0.402 70 S N 0.968 116.625 115.700 -0.071 0.000 2.548 70 S HA 0.607 5.078 4.470 0.001 0.000 0.286 70 S C -0.968 173.625 174.600 -0.010 0.000 1.098 70 S CA -0.573 57.606 58.200 -0.036 0.000 0.930 70 S CB 1.607 64.793 63.200 -0.022 0.000 1.070 70 S HN 0.742 nan 8.310 nan 0.000 0.480 71 L N 3.287 124.511 121.223 0.003 0.000 2.260 71 L HA 0.451 4.791 4.340 0.001 0.000 0.289 71 L C -1.508 175.322 176.870 -0.066 0.000 1.057 71 L CA -0.587 54.240 54.840 -0.020 0.000 0.811 71 L CB 0.280 42.327 42.059 -0.020 0.000 1.184 71 L HN 0.565 nan 8.230 nan 0.000 0.429 72 I N 5.829 126.331 120.570 -0.113 0.000 2.297 72 I HA 0.222 4.393 4.170 0.001 0.000 0.291 72 I C 0.232 176.052 176.117 -0.496 0.000 1.033 72 I CA 0.045 61.146 61.300 -0.332 0.000 1.253 72 I CB 0.944 38.959 38.000 0.025 0.000 1.396 72 I HN 0.400 nan 8.210 nan 0.000 0.476 73 K N 7.235 126.991 120.400 -1.073 0.000 2.389 73 K HA 0.456 4.777 4.320 0.001 0.000 0.261 73 K C -1.001 175.362 176.600 -0.394 0.000 1.014 73 K CA -0.626 55.338 56.287 -0.537 0.000 0.920 73 K CB 0.625 32.887 32.500 -0.397 0.000 1.149 73 K HN 0.344 nan 8.250 nan 0.000 0.444 74 M N 3.770 123.270 119.600 -0.166 0.000 2.094 74 M HA 0.106 4.587 4.480 0.001 0.000 0.348 74 M C 0.894 177.196 176.300 0.003 0.000 1.267 74 M CA 0.202 55.493 55.300 -0.014 0.000 1.125 74 M CB 0.799 33.441 32.600 0.070 0.000 1.527 74 M HN 0.726 nan 8.290 nan 0.000 0.447 75 E N 2.492 122.723 120.200 0.052 0.000 2.016 75 E HA -0.180 4.171 4.350 0.001 0.000 0.190 75 E C 1.428 178.047 176.600 0.032 0.000 0.985 75 E CA 1.248 57.674 56.400 0.043 0.000 0.802 75 E CB 0.298 30.046 29.700 0.079 0.000 0.762 75 E HN 0.784 nan 8.360 nan 0.000 0.448 76 E N 0.088 120.317 120.200 0.048 0.000 2.038 76 E HA -0.224 4.127 4.350 0.001 0.000 0.195 76 E C 1.932 178.548 176.600 0.026 0.000 1.000 76 E CA 1.136 57.558 56.400 0.037 0.000 0.803 76 E CB -0.169 29.559 29.700 0.047 0.000 0.750 76 E HN 0.274 nan 8.360 nan 0.000 0.448 77 A N 0.416 123.254 122.820 0.031 0.000 2.024 77 A HA -0.208 4.112 4.320 0.001 0.000 0.220 77 A C 0.973 178.553 177.584 -0.007 0.000 1.164 77 A CA 1.561 53.610 52.037 0.021 0.000 0.643 77 A CB -0.234 18.791 19.000 0.041 0.000 0.806 77 A HN 0.499 nan 8.150 nan 0.000 0.451 78 Q N -2.153 117.637 119.800 -0.016 0.000 2.494 78 Q HA -0.219 4.122 4.340 0.001 0.000 0.272 78 Q C 0.086 176.033 176.000 -0.087 0.000 1.145 78 Q CA 1.379 57.156 55.803 -0.043 0.000 0.943 78 Q CB -1.621 27.097 28.738 -0.032 0.000 1.338 78 Q HN 0.849 nan 8.270 nan 0.000 0.492 79 R N 0.004 120.432 120.500 -0.121 0.000 2.599 79 R HA 0.579 4.920 4.340 0.001 0.000 0.295 79 R C -0.961 175.126 176.300 -0.356 0.000 0.963 79 R CA -0.262 55.684 56.100 -0.256 0.000 0.883 79 R CB 1.639 31.769 30.300 -0.284 0.000 1.171 79 R HN 0.000 nan 8.270 nan 0.000 0.450 80 S N 2.233 117.676 115.700 -0.429 0.000 2.532 80 S HA 0.572 5.043 4.470 0.001 0.000 0.301 80 S C -1.643 172.627 174.600 -0.550 0.000 1.083 80 S CA -0.456 57.516 58.200 -0.379 0.000 1.025 80 S CB 0.973 64.041 63.200 -0.218 0.000 1.056 80 S HN 0.436 nan 8.310 nan 0.000 0.494 81 Y N 0.632 120.887 120.300 -0.075 0.000 2.477 81 Y HA 0.542 5.093 4.550 0.001 0.000 0.347 81 Y C -0.158 175.706 175.900 -0.060 0.000 0.981 81 Y CA -0.924 57.154 58.100 -0.036 0.000 1.033 81 Y CB 0.839 39.306 38.460 0.011 0.000 1.245 81 Y HN 0.444 nan 8.280 nan 0.000 0.455 82 I N 4.320 124.944 120.570 0.090 0.000 2.325 82 I HA 0.213 4.384 4.170 0.001 0.000 0.291 82 I C -0.980 175.161 176.117 0.041 0.000 1.019 82 I CA -0.420 60.894 61.300 0.023 0.000 1.302 82 I CB 0.644 38.610 38.000 -0.056 0.000 1.401 82 I HN 0.322 nan 8.210 nan 0.000 0.485 83 L N 6.217 127.453 121.223 0.023 0.000 2.317 83 L HA 0.606 4.947 4.340 0.001 0.000 0.281 83 L C 0.133 176.993 176.870 -0.016 0.000 1.024 83 L CA 0.138 54.984 54.840 0.009 0.000 0.810 83 L CB 1.784 43.843 42.059 -0.000 0.000 1.240 83 L HN 0.545 nan 8.230 nan 0.000 0.427 84 T N 1.367 115.924 114.554 0.004 0.000 2.843 84 T HA 0.440 4.790 4.350 0.001 0.000 0.302 84 T C -0.987 173.709 174.700 -0.006 0.000 1.232 84 T CA -0.684 61.402 62.100 -0.022 0.000 1.009 84 T CB 1.339 70.184 68.868 -0.038 0.000 1.254 84 T HN 0.666 nan 8.240 nan 0.000 0.504 85 Q N 1.218 120.993 119.800 -0.041 0.000 2.471 85 Q HA 0.540 4.881 4.340 0.001 0.000 0.223 85 Q C 0.587 176.477 176.000 -0.184 0.000 1.045 85 Q CA -0.698 55.082 55.803 -0.039 0.000 0.956 85 Q CB 0.013 28.735 28.738 -0.027 0.000 1.249 85 Q HN 0.755 nan 8.270 nan 0.000 0.549 86 G N 1.667 110.381 108.800 -0.142 0.000 2.343 86 G HA2 0.300 4.261 3.960 0.001 0.000 0.254 86 G HA3 0.300 4.261 3.960 0.001 0.000 0.254 86 G C -2.366 172.318 174.900 -0.360 0.000 1.277 86 G CA -1.027 43.877 45.100 -0.327 0.000 0.909 86 G HN 0.461 nan 8.290 nan 0.000 0.502 87 P HA -0.005 nan 4.420 nan 0.000 0.264 87 P C 0.000 177.172 177.300 -0.214 0.000 1.179 87 P CA -0.306 62.528 63.100 -0.444 0.000 0.763 87 P CB 0.636 31.902 31.700 -0.723 0.000 0.806 88 L N 6.443 127.581 121.223 -0.143 0.000 2.456 88 L HA 0.256 4.597 4.340 0.001 0.000 0.257 88 L C -1.143 175.698 176.870 -0.049 0.000 1.162 88 L CA -2.154 52.636 54.840 -0.083 0.000 0.808 88 L CB -0.341 41.682 42.059 -0.059 0.000 1.136 88 L HN 0.312 nan 8.230 nan 0.000 0.466 89 P HA -0.091 nan 4.420 nan 0.000 0.223 89 P C 0.551 177.851 177.300 0.000 0.000 1.144 89 P CA 1.026 64.127 63.100 0.002 0.000 0.783 89 P CB 0.120 31.820 31.700 0.000 0.000 0.771 90 N N -1.713 116.973 118.700 -0.022 0.000 2.236 90 N HA 0.015 4.756 4.740 0.001 0.000 0.196 90 N C 0.498 175.906 175.510 -0.169 0.000 1.114 90 N CA 0.583 53.605 53.050 -0.046 0.000 0.859 90 N CB -0.593 37.894 38.487 -0.002 0.000 0.982 90 N HN 0.128 nan 8.380 nan 0.000 0.493 91 T N -4.002 110.460 114.554 -0.152 0.000 3.200 91 T HA 0.260 4.611 4.350 0.001 0.000 0.284 91 T C 1.204 175.784 174.700 -0.200 0.000 1.009 91 T CA -0.331 61.636 62.100 -0.223 0.000 0.907 91 T CB -0.974 67.916 68.868 0.036 0.000 1.120 91 T HN 0.091 nan 8.240 nan 0.000 0.534 92 C N 1.173 120.383 119.300 -0.150 0.000 2.475 92 C HA 0.277 4.738 4.460 0.001 0.000 0.279 92 C C 3.034 177.837 174.990 -0.312 0.000 1.322 92 C CA 0.668 59.596 59.018 -0.149 0.000 1.734 92 C CB -1.197 26.621 27.740 0.131 0.000 2.005 92 C HN 0.770 nan 8.230 nan 0.000 0.495 93 G N 0.167 108.838 108.800 -0.216 0.000 2.446 93 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 93 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 93 G C 1.092 175.963 174.900 -0.048 0.000 1.168 93 G CA 1.141 46.151 45.100 -0.151 0.000 0.771 93 G HN 0.735 nan 8.290 nan 0.000 0.551 94 H N -1.081 117.972 119.070 -0.029 0.000 2.319 94 H HA -0.092 4.464 4.556 0.001 0.000 0.299 94 H C 2.259 177.510 175.328 -0.127 0.000 1.092 94 H CA 1.186 57.199 56.048 -0.058 0.000 1.302 94 H CB -0.242 29.485 29.762 -0.059 0.000 1.373 94 H HN 0.366 nan 8.280 nan 0.000 0.497 95 F N 0.566 120.371 119.950 -0.242 0.000 2.065 95 F HA -0.286 4.241 4.527 0.001 0.000 0.298 95 F C 1.739 177.253 175.800 -0.477 0.000 1.112 95 F CA 1.597 59.307 58.000 -0.483 0.000 1.212 95 F CB -0.475 38.047 39.000 -0.796 0.000 0.975 95 F HN 0.131 nan 8.300 nan 0.000 0.476 96 W N 0.763 122.001 121.300 -0.104 0.000 2.436 96 W HA -0.073 4.587 4.660 0.000 0.000 0.284 96 W C 2.557 179.041 176.519 -0.059 0.000 1.225 96 W CA 1.022 58.297 57.345 -0.116 0.000 1.271 96 W CB -0.510 28.852 29.460 -0.163 0.000 1.114 96 W HN 0.149 nan 8.180 nan 0.000 0.559 97 E N 0.912 121.189 120.200 0.128 0.000 2.070 97 E HA -0.341 4.010 4.350 0.001 0.000 0.197 97 E C 2.147 178.762 176.600 0.025 0.000 1.004 97 E CA 2.041 58.500 56.400 0.098 0.000 0.805 97 E CB -0.410 29.332 29.700 0.071 0.000 0.744 97 E HN 0.305 nan 8.360 nan 0.000 0.451 98 M N 0.224 119.747 119.600 -0.129 0.000 2.117 98 M HA -0.149 4.332 4.480 0.001 0.000 0.262 98 M C 2.113 178.283 176.300 -0.217 0.000 1.065 98 M CA 1.370 56.536 55.300 -0.222 0.000 1.114 98 M CB 0.013 32.422 32.600 -0.319 0.000 1.361 98 M HN 0.095 nan 8.290 nan 0.000 0.408 99 V N 0.390 120.141 119.914 -0.271 0.000 2.282 99 V HA -0.332 3.789 4.120 0.001 0.000 0.249 99 V C 2.186 178.269 176.094 -0.018 0.000 1.057 99 V CA 2.402 64.606 62.300 -0.160 0.000 1.032 99 V CB -1.191 30.587 31.823 -0.075 0.000 0.645 99 V HN 0.780 nan 8.190 nan 0.000 0.447 100 W N 1.182 122.475 121.300 -0.012 0.000 2.332 100 W HA -0.208 4.454 4.660 0.003 0.000 0.321 100 W C 2.412 178.899 176.519 -0.053 0.000 1.219 100 W CA 2.352 59.698 57.345 0.002 0.000 1.277 100 W CB -0.328 29.149 29.460 0.029 0.000 1.161 100 W HN 0.370 nan 8.180 nan 0.000 0.476 101 E N -0.401 119.823 120.200 0.040 0.000 2.106 101 E HA -0.247 4.104 4.350 0.001 0.000 0.192 101 E C 2.030 178.525 176.600 -0.176 0.000 0.984 101 E CA 1.140 57.472 56.400 -0.113 0.000 0.806 101 E CB -0.322 29.137 29.700 -0.401 0.000 0.750 101 E HN 0.225 nan 8.360 nan 0.000 0.458 102 Q N 0.364 120.059 119.800 -0.175 0.000 2.435 102 Q HA -0.019 4.322 4.340 0.001 0.000 0.207 102 Q C 0.159 176.084 176.000 -0.125 0.000 0.956 102 Q CA 0.444 56.166 55.803 -0.134 0.000 0.917 102 Q CB 0.153 28.807 28.738 -0.141 0.000 0.997 102 Q HN 0.231 nan 8.270 nan 0.000 0.497 103 K N 0.469 120.760 120.400 -0.181 0.000 3.129 103 K HA -0.101 4.220 4.320 0.001 0.000 0.273 103 K C -0.629 175.907 176.600 -0.106 0.000 1.123 103 K CA 0.381 56.555 56.287 -0.190 0.000 0.800 103 K CB -1.968 30.445 32.500 -0.146 0.000 1.238 103 K HN 0.120 nan 8.250 nan 0.000 0.492 104 S N 0.488 116.125 115.700 -0.105 0.000 2.576 104 S HA 0.161 4.632 4.470 0.001 0.000 0.276 104 S C 1.223 175.778 174.600 -0.074 0.000 1.339 104 S CA -0.805 57.356 58.200 -0.065 0.000 1.039 104 S CB 1.912 65.072 63.200 -0.066 0.000 0.902 104 S HN 0.268 nan 8.310 nan 0.000 0.516 105 R N 1.124 121.557 120.500 -0.112 0.000 2.175 105 R HA 0.147 4.487 4.340 0.001 0.000 0.202 105 R C 0.722 176.996 176.300 -0.043 0.000 1.018 105 R CA 0.425 56.403 56.100 -0.204 0.000 1.029 105 R CB -0.076 29.851 30.300 -0.622 0.000 0.959 105 R HN 0.754 nan 8.270 nan 0.000 0.480 106 G N 0.098 108.918 108.800 0.033 0.000 2.519 106 G HA2 0.506 4.467 3.960 0.001 0.000 0.307 106 G HA3 0.506 4.467 3.960 0.001 0.000 0.307 106 G C -1.559 173.446 174.900 0.175 0.000 1.266 106 G CA -0.366 44.837 45.100 0.173 0.000 0.970 106 G HN -0.031 nan 8.290 nan 0.000 0.481 107 V N 1.250 121.317 119.914 0.256 0.000 2.444 107 V HA 0.407 4.528 4.120 0.001 0.000 0.294 107 V C -0.299 175.895 176.094 0.166 0.000 1.022 107 V CA -0.693 61.758 62.300 0.252 0.000 0.850 107 V CB 1.614 33.715 31.823 0.463 0.000 0.992 107 V HN 0.545 nan 8.190 nan 0.000 0.426 108 V N 6.310 126.245 119.914 0.036 0.000 2.350 108 V HA 0.461 4.582 4.120 0.001 0.000 0.276 108 V C -0.018 175.883 176.094 -0.322 0.000 1.028 108 V CA -0.288 61.940 62.300 -0.120 0.000 0.860 108 V CB 1.391 33.007 31.823 -0.345 0.000 0.990 108 V HN 0.921 nan 8.190 nan 0.000 0.453 109 M N 6.102 125.462 119.600 -0.400 0.000 2.114 109 M HA 0.495 4.976 4.480 0.001 0.000 0.332 109 M C -0.470 175.632 176.300 -0.329 0.000 1.014 109 M CA -0.296 54.597 55.300 -0.678 0.000 0.956 109 M CB 1.004 33.196 32.600 -0.681 0.000 1.551 109 M HN 0.563 nan 8.290 nan 0.000 0.427 110 L N 3.894 124.870 121.223 -0.411 0.000 2.728 110 L HA 0.304 4.645 4.340 0.001 0.000 0.238 110 L C -0.075 176.657 176.870 -0.230 0.000 1.143 110 L CA -0.300 54.357 54.840 -0.305 0.000 0.937 110 L CB -0.444 41.254 42.059 -0.603 0.000 1.225 110 L HN 0.754 nan 8.230 nan 0.000 0.507 111 N N -0.838 117.792 118.700 -0.116 0.000 2.453 111 N HA 0.515 5.256 4.740 0.001 0.000 0.290 111 N C -0.497 175.156 175.510 0.238 0.000 1.250 111 N CA -0.951 52.105 53.050 0.010 0.000 0.815 111 N CB 1.186 39.661 38.487 -0.019 0.000 1.381 111 N HN -0.103 nan 8.380 nan 0.000 0.510 112 R N 0.051 120.692 120.500 0.236 0.000 2.549 112 R HA 0.335 4.676 4.340 0.001 0.000 0.267 112 R C 0.679 177.127 176.300 0.246 0.000 1.045 112 R CA -0.937 55.352 56.100 0.316 0.000 1.115 112 R CB 1.124 31.560 30.300 0.227 0.000 1.121 112 R HN 0.375 nan 8.270 nan 0.000 0.543 113 V N 1.053 121.132 119.914 0.274 0.000 2.295 113 V HA -0.181 3.940 4.120 0.001 0.000 0.246 113 V C 1.054 177.225 176.094 0.127 0.000 1.049 113 V CA 1.591 64.004 62.300 0.189 0.000 1.024 113 V CB -0.242 31.669 31.823 0.146 0.000 0.648 113 V HN 0.634 nan 8.190 nan 0.000 0.447 114 M N 0.364 120.035 119.600 0.118 0.000 2.205 114 M HA 0.447 4.928 4.480 0.001 0.000 0.344 114 M C -0.869 175.489 176.300 0.096 0.000 1.085 114 M CA 0.294 55.649 55.300 0.092 0.000 1.001 114 M CB 1.103 33.746 32.600 0.071 0.000 1.626 114 M HN 0.212 nan 8.290 nan 0.000 0.442 115 E N 3.781 124.035 120.200 0.089 0.000 2.321 115 E HA 0.323 4.674 4.350 0.001 0.000 0.278 115 E C -1.094 175.555 176.600 0.083 0.000 0.902 115 E CA -0.947 55.505 56.400 0.086 0.000 0.758 115 E CB 1.724 31.474 29.700 0.083 0.000 1.213 115 E HN 0.689 nan 8.360 nan 0.000 0.426 116 K N 0.950 121.397 120.400 0.077 0.000 3.077 116 K HA -0.276 4.045 4.320 0.001 0.000 0.264 116 K C 0.662 177.301 176.600 0.065 0.000 1.008 116 K CA 0.661 56.992 56.287 0.073 0.000 0.740 116 K CB -1.540 31.013 32.500 0.088 0.000 1.273 116 K HN 1.083 nan 8.250 nan 0.000 0.477 117 G N -0.893 107.942 108.800 0.058 0.000 2.166 117 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 117 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 117 G C -0.005 174.926 174.900 0.051 0.000 0.986 117 G CA 0.745 45.875 45.100 0.050 0.000 0.683 117 G HN 0.465 nan 8.290 nan 0.000 0.527 118 S N -0.945 114.793 115.700 0.063 0.000 2.634 118 S HA 0.748 5.219 4.470 0.001 0.000 0.296 118 S C -0.093 174.548 174.600 0.068 0.000 1.104 118 S CA -0.892 57.347 58.200 0.064 0.000 0.920 118 S CB 1.931 65.179 63.200 0.079 0.000 1.111 118 S HN 0.382 nan 8.310 nan 0.000 0.493 119 L N 2.469 123.727 121.223 0.057 0.000 2.278 119 L HA 0.387 4.728 4.340 0.001 0.000 0.287 119 L C 0.983 177.891 176.870 0.062 0.000 1.072 119 L CA -0.310 54.563 54.840 0.055 0.000 0.819 119 L CB 0.431 42.510 42.059 0.034 0.000 1.176 119 L HN 0.551 nan 8.230 nan 0.000 0.435 120 K N 1.668 122.118 120.400 0.084 0.000 2.374 120 K HA 0.223 4.544 4.320 0.001 0.000 0.196 120 K C -0.296 176.350 176.600 0.076 0.000 1.023 120 K CA 0.174 56.521 56.287 0.099 0.000 1.103 120 K CB 0.445 33.014 32.500 0.114 0.000 0.848 120 K HN 0.627 nan 8.250 nan 0.000 0.528 121 C N -0.327 119.015 119.300 0.070 0.000 3.268 121 C HA 0.560 5.021 4.460 0.001 0.000 0.374 121 C C -0.952 174.089 174.990 0.087 0.000 1.126 121 C CA -1.039 58.023 59.018 0.072 0.000 1.162 121 C CB 0.672 28.515 27.740 0.171 0.000 1.503 121 C HN 0.428 nan 8.230 nan 0.000 0.538 122 A N 3.054 125.915 122.820 0.069 0.000 2.386 122 A HA 0.516 4.837 4.320 0.001 0.000 0.248 122 A C 0.207 177.868 177.584 0.129 0.000 1.082 122 A CA 0.135 52.219 52.037 0.078 0.000 0.789 122 A CB 0.252 19.286 19.000 0.057 0.000 1.025 122 A HN 1.074 nan 8.150 nan 0.000 0.490 123 Q N 1.303 121.092 119.800 -0.018 0.000 2.613 123 Q HA 0.155 4.496 4.340 0.001 0.000 0.228 123 Q C -0.203 175.720 176.000 -0.130 0.000 1.318 123 Q CA 0.524 56.179 55.803 -0.247 0.000 0.907 123 Q CB -0.799 27.747 28.738 -0.320 0.000 1.593 123 Q HN 0.713 nan 8.270 nan 0.000 0.559 124 Y N 0.810 121.155 120.300 0.076 0.000 2.461 124 Y HA 0.339 4.889 4.550 0.001 0.000 0.277 124 Y C -0.653 175.615 175.900 0.613 0.000 1.182 124 Y CA -1.212 57.061 58.100 0.289 0.000 1.276 124 Y CB -0.445 38.039 38.460 0.040 0.000 1.087 124 Y HN 0.373 nan 8.280 nan 0.000 0.519 125 W N 0.220 121.440 121.300 -0.132 0.000 3.033 125 W HA 0.776 5.437 4.660 0.002 0.000 0.336 125 W C -3.223 173.237 176.519 -0.097 0.000 1.173 125 W CA -3.227 54.067 57.345 -0.085 0.000 1.185 125 W CB 0.841 30.097 29.460 -0.339 0.000 1.425 125 W HN -0.321 nan 8.180 nan 0.000 0.536 126 P HA 0.076 nan 4.420 nan 0.000 0.276 126 P C -0.281 176.926 177.300 -0.155 0.000 1.230 126 P CA 0.335 63.342 63.100 -0.155 0.000 0.776 126 P CB 1.587 33.244 31.700 -0.072 0.000 0.888 127 Q N 1.366 121.036 119.800 -0.216 0.000 2.392 127 Q HA 0.047 4.388 4.340 0.001 0.000 0.203 127 Q C 0.505 176.482 176.000 -0.037 0.000 0.917 127 Q CA 0.553 56.285 55.803 -0.119 0.000 0.939 127 Q CB 0.161 28.785 28.738 -0.189 0.000 1.063 127 Q HN 0.532 nan 8.270 nan 0.000 0.516 128 K N -1.751 118.620 120.400 -0.049 0.000 2.532 128 K HA 0.320 4.641 4.320 0.001 0.000 0.265 128 K C -0.525 176.058 176.600 -0.029 0.000 0.948 128 K CA -0.606 55.666 56.287 -0.026 0.000 0.842 128 K CB 1.446 33.927 32.500 -0.032 0.000 1.392 128 K HN -0.318 nan 8.250 nan 0.000 0.436 129 E N 1.284 121.473 120.200 -0.017 0.000 2.065 129 E HA -0.248 4.102 4.350 0.001 0.000 0.201 129 E C 0.856 177.438 176.600 -0.031 0.000 1.016 129 E CA 2.465 58.854 56.400 -0.019 0.000 0.818 129 E CB -0.072 29.620 29.700 -0.013 0.000 0.749 129 E HN 0.697 nan 8.360 nan 0.000 0.453 130 E N 0.283 120.463 120.200 -0.033 0.000 2.418 130 E HA -0.018 4.333 4.350 0.001 0.000 0.197 130 E C 0.152 176.722 176.600 -0.050 0.000 1.026 130 E CA 0.660 57.037 56.400 -0.037 0.000 0.862 130 E CB 0.123 29.802 29.700 -0.035 0.000 0.799 130 E HN 0.008 nan 8.360 nan 0.000 0.518 131 K N 2.560 122.925 120.400 -0.058 0.000 2.457 131 K HA 0.065 4.386 4.320 0.001 0.000 0.226 131 K C -0.391 176.153 176.600 -0.092 0.000 1.114 131 K CA -0.335 55.907 56.287 -0.076 0.000 1.089 131 K CB 0.510 32.962 32.500 -0.080 0.000 1.739 131 K HN 0.099 nan 8.250 nan 0.000 0.473 132 E N 1.789 121.934 120.200 -0.091 0.000 2.425 132 E HA 0.029 4.380 4.350 0.001 0.000 0.258 132 E C -0.142 176.361 176.600 -0.162 0.000 1.151 132 E CA 0.167 56.501 56.400 -0.109 0.000 0.958 132 E CB 0.571 30.214 29.700 -0.095 0.000 0.968 132 E HN 0.216 nan 8.360 nan 0.000 0.451 133 M N 1.232 120.706 119.600 -0.210 0.000 2.336 133 M HA 0.446 4.926 4.480 0.001 0.000 0.342 133 M C -0.409 175.603 176.300 -0.480 0.000 1.128 133 M CA -0.590 54.476 55.300 -0.391 0.000 1.016 133 M CB 1.354 33.692 32.600 -0.438 0.000 1.665 133 M HN 0.393 nan 8.290 nan 0.000 0.445 134 I N 2.486 122.731 120.570 -0.542 0.000 2.404 134 I HA 0.348 4.519 4.170 0.001 0.000 0.293 134 I C -1.230 174.516 176.117 -0.619 0.000 0.992 134 I CA -0.393 60.649 61.300 -0.429 0.000 1.149 134 I CB 1.401 39.272 38.000 -0.216 0.000 1.315 134 I HN 0.520 nan 8.210 nan 0.000 0.446 135 F N 5.018 124.961 119.950 -0.011 0.000 2.291 135 F HA 0.324 4.851 4.527 0.001 0.000 0.368 135 F C 1.397 177.197 175.800 -0.001 0.000 1.085 135 F CA -0.477 57.533 58.000 0.017 0.000 1.165 135 F CB 0.422 39.468 39.000 0.077 0.000 1.429 135 F HN 0.512 nan 8.300 nan 0.000 0.503 136 E N 1.155 121.395 120.200 0.066 0.000 2.153 136 E HA -0.206 4.144 4.350 0.001 0.000 0.194 136 E C 1.697 178.337 176.600 0.067 0.000 0.988 136 E CA 1.373 57.797 56.400 0.040 0.000 0.811 136 E CB 0.016 29.720 29.700 0.008 0.000 0.746 136 E HN 0.682 nan 8.360 nan 0.000 0.466 137 D N 0.582 121.040 120.400 0.096 0.000 2.144 137 D HA -0.148 4.493 4.640 0.001 0.000 0.199 137 D C 1.809 178.173 176.300 0.106 0.000 0.984 137 D CA 1.796 55.853 54.000 0.095 0.000 0.834 137 D CB -0.418 40.440 40.800 0.096 0.000 0.955 137 D HN 0.208 nan 8.370 nan 0.000 0.465 138 T N -3.966 110.665 114.554 0.129 0.000 3.054 138 T HA 0.118 4.469 4.350 0.001 0.000 0.255 138 T C 0.576 175.308 174.700 0.054 0.000 1.035 138 T CA -0.036 62.127 62.100 0.105 0.000 0.941 138 T CB -0.436 68.509 68.868 0.128 0.000 1.026 138 T HN 0.034 nan 8.240 nan 0.000 0.533 139 N N 0.391 119.124 118.700 0.054 0.000 2.740 139 N HA -0.112 4.629 4.740 0.001 0.000 0.248 139 N C -1.364 174.120 175.510 -0.043 0.000 1.062 139 N CA 0.244 53.291 53.050 -0.005 0.000 0.704 139 N CB -1.579 36.884 38.487 -0.040 0.000 0.968 139 N HN 0.406 nan 8.380 nan 0.000 0.547 140 L N 0.211 121.461 121.223 0.045 0.000 2.365 140 L HA 0.519 4.859 4.340 0.001 0.000 0.273 140 L C 0.371 177.295 176.870 0.090 0.000 1.000 140 L CA -0.564 54.301 54.840 0.042 0.000 0.819 140 L CB 1.724 43.870 42.059 0.146 0.000 1.284 140 L HN 0.124 nan 8.230 nan 0.000 0.418 141 K N 2.557 122.956 120.400 -0.003 0.000 2.164 141 K HA 0.739 5.060 4.320 0.001 0.000 0.258 141 K C -1.604 174.975 176.600 -0.036 0.000 0.951 141 K CA -0.653 55.613 56.287 -0.034 0.000 0.844 141 K CB 1.583 34.044 32.500 -0.065 0.000 1.099 141 K HN 0.454 nan 8.250 nan 0.000 0.435 142 L N 2.448 123.629 121.223 -0.070 0.000 2.409 142 L HA 0.473 4.814 4.340 0.001 0.000 0.272 142 L C -1.520 175.283 176.870 -0.111 0.000 0.980 142 L CA 0.088 54.846 54.840 -0.135 0.000 0.826 142 L CB 2.369 44.312 42.059 -0.193 0.000 1.268 142 L HN 0.649 nan 8.230 nan 0.000 0.407 143 T N 5.215 119.711 114.554 -0.097 0.000 2.841 143 T HA 0.412 4.762 4.350 0.001 0.000 0.285 143 T C -0.841 173.835 174.700 -0.040 0.000 0.991 143 T CA -0.390 61.673 62.100 -0.062 0.000 0.966 143 T CB 1.428 70.268 68.868 -0.046 0.000 0.962 143 T HN 0.522 nan 8.240 nan 0.000 0.438 144 L N 5.078 126.292 121.223 -0.014 0.000 2.500 144 L HA 0.200 4.541 4.340 0.001 0.000 0.272 144 L C 0.765 177.636 176.870 0.000 0.000 1.149 144 L CA 0.235 55.084 54.840 0.014 0.000 0.897 144 L CB -0.216 41.867 42.059 0.041 0.000 1.178 144 L HN 0.612 nan 8.230 nan 0.000 0.473 145 I N 2.414 122.983 120.570 -0.001 0.000 2.703 145 I HA 0.122 4.293 4.170 0.001 0.000 0.259 145 I C 0.773 176.890 176.117 0.000 0.000 1.151 145 I CA 1.001 62.299 61.300 -0.004 0.000 1.470 145 I CB -1.106 36.891 38.000 -0.007 0.000 1.112 145 I HN 0.799 nan 8.210 nan 0.000 0.437 146 S N 0.605 116.308 115.700 0.004 0.000 2.633 146 S HA 0.495 4.966 4.470 0.001 0.000 0.271 146 S C -1.076 173.530 174.600 0.010 0.000 1.112 146 S CA -1.034 57.170 58.200 0.006 0.000 0.828 146 S CB 1.964 65.163 63.200 -0.001 0.000 1.086 146 S HN 0.290 nan 8.310 nan 0.000 0.461 147 E N -0.046 120.161 120.200 0.012 0.000 2.343 147 E HA 0.638 4.988 4.350 0.001 0.000 0.278 147 E C -2.127 174.471 176.600 -0.004 0.000 0.910 147 E CA -0.783 55.625 56.400 0.013 0.000 0.757 147 E CB 1.932 31.662 29.700 0.051 0.000 1.218 147 E HN 0.422 nan 8.360 nan 0.000 0.435 148 D N 3.153 123.542 120.400 -0.019 0.000 2.461 148 D HA 0.310 4.951 4.640 0.001 0.000 0.240 148 D C -0.963 175.284 176.300 -0.089 0.000 1.094 148 D CA -0.484 53.492 54.000 -0.041 0.000 0.868 148 D CB 0.733 41.516 40.800 -0.029 0.000 1.062 148 D HN 0.504 nan 8.370 nan 0.000 0.530 149 I N 4.501 125.017 120.570 -0.090 0.000 2.312 149 I HA 0.179 4.350 4.170 0.001 0.000 0.291 149 I C 0.894 176.889 176.117 -0.203 0.000 1.031 149 I CA -0.559 60.662 61.300 -0.131 0.000 1.293 149 I CB 0.595 38.555 38.000 -0.067 0.000 1.403 149 I HN 0.030 nan 8.210 nan 0.000 0.484 150 K N 3.279 123.449 120.400 -0.383 0.000 2.267 150 K HA 0.371 4.692 4.320 0.001 0.000 0.236 150 K C 1.297 177.728 176.600 -0.281 0.000 1.030 150 K CA -0.396 55.625 56.287 -0.444 0.000 0.930 150 K CB 0.769 32.686 32.500 -0.970 0.000 1.182 150 K HN 0.622 nan 8.250 nan 0.000 0.474 151 T N -2.161 112.316 114.554 -0.129 0.000 2.867 151 T HA -0.167 4.183 4.350 0.001 0.000 0.268 151 T C 1.495 176.254 174.700 0.099 0.000 1.057 151 T CA 1.437 63.560 62.100 0.038 0.000 1.136 151 T CB -0.344 68.628 68.868 0.174 0.000 0.874 151 T HN 0.710 nan 8.240 nan 0.000 0.466 152 Y N -0.123 120.121 120.300 -0.093 0.000 2.672 152 Y HA 0.562 5.113 4.550 0.001 0.000 0.252 152 Y C -0.062 175.782 175.900 -0.092 0.000 1.132 152 Y CA -2.299 55.763 58.100 -0.064 0.000 1.228 152 Y CB 0.072 38.516 38.460 -0.026 0.000 1.310 152 Y HN 0.406 nan 8.280 nan 0.000 0.549 153 Y N -1.927 118.014 120.300 -0.599 0.000 2.689 153 Y HA 0.853 5.404 4.550 0.001 0.000 0.333 153 Y C -1.361 174.408 175.900 -0.218 0.000 1.208 153 Y CA -1.627 56.203 58.100 -0.451 0.000 1.055 153 Y CB 1.300 39.435 38.460 -0.541 0.000 1.304 153 Y HN -0.128 nan 8.280 nan 0.000 0.455 154 T N 1.814 116.383 114.554 0.025 0.000 2.912 154 T HA 0.620 4.970 4.350 0.001 0.000 0.299 154 T C -1.530 173.254 174.700 0.140 0.000 1.052 154 T CA -0.711 61.379 62.100 -0.016 0.000 0.996 154 T CB 1.853 70.726 68.868 0.008 0.000 1.070 154 T HN 0.637 nan 8.240 nan 0.000 0.465 155 V N 3.554 123.501 119.914 0.055 0.000 2.459 155 V HA 0.626 4.747 4.120 0.001 0.000 0.295 155 V C -0.111 175.933 176.094 -0.083 0.000 1.029 155 V CA -0.924 61.332 62.300 -0.073 0.000 0.874 155 V CB 1.661 33.444 31.823 -0.067 0.000 0.985 155 V HN 0.721 nan 8.190 nan 0.000 0.438 156 R N 2.820 123.246 120.500 -0.123 0.000 2.750 156 R HA 0.558 4.899 4.340 0.001 0.000 0.281 156 R C -0.922 175.320 176.300 -0.097 0.000 0.972 156 R CA -0.761 55.307 56.100 -0.054 0.000 0.912 156 R CB 2.508 32.814 30.300 0.010 0.000 1.187 156 R HN 0.728 nan 8.270 nan 0.000 0.464 157 Q N 2.803 122.569 119.800 -0.056 0.000 2.314 157 Q HA 0.299 4.640 4.340 0.001 0.000 0.259 157 Q C -1.334 174.652 176.000 -0.022 0.000 0.951 157 Q CA -0.740 55.036 55.803 -0.045 0.000 0.909 157 Q CB 0.968 29.686 28.738 -0.034 0.000 1.236 157 Q HN 0.245 nan 8.270 nan 0.000 0.444 158 L N 3.444 124.654 121.223 -0.023 0.000 2.329 158 L HA 0.435 4.776 4.340 0.001 0.000 0.279 158 L C -0.398 176.450 176.870 -0.037 0.000 1.014 158 L CA -0.231 54.586 54.840 -0.039 0.000 0.814 158 L CB 1.773 43.800 42.059 -0.053 0.000 1.257 158 L HN 0.684 nan 8.230 nan 0.000 0.424 159 E N 3.119 123.293 120.200 -0.045 0.000 2.166 159 E HA 0.451 4.802 4.350 0.001 0.000 0.275 159 E C -1.455 175.123 176.600 -0.037 0.000 0.941 159 E CA -0.514 55.876 56.400 -0.017 0.000 0.784 159 E CB 1.307 31.006 29.700 -0.002 0.000 1.115 159 E HN 0.508 nan 8.360 nan 0.000 0.399 160 L N 4.405 125.651 121.223 0.038 0.000 2.287 160 L HA 0.397 4.737 4.340 0.001 0.000 0.287 160 L C -0.655 176.338 176.870 0.206 0.000 1.022 160 L CA -0.441 54.455 54.840 0.093 0.000 0.814 160 L CB 1.472 43.664 42.059 0.222 0.000 1.217 160 L HN 0.693 nan 8.230 nan 0.000 0.420 161 E N 4.305 124.535 120.200 0.050 0.000 2.145 161 E HA 0.113 4.464 4.350 0.001 0.000 0.270 161 E C -0.605 175.842 176.600 -0.256 0.000 0.906 161 E CA -0.790 55.592 56.400 -0.031 0.000 0.761 161 E CB 1.224 30.908 29.700 -0.027 0.000 1.116 161 E HN 0.447 nan 8.360 nan 0.000 0.408 162 N N 5.233 123.575 118.700 -0.597 0.000 2.416 162 N HA -0.050 4.691 4.740 0.001 0.000 0.271 162 N C 0.556 175.886 175.510 -0.300 0.000 1.245 162 N CA 0.022 52.661 53.050 -0.685 0.000 0.940 162 N CB 0.604 38.471 38.487 -1.033 0.000 1.175 162 N HN 0.571 nan 8.380 nan 0.000 0.483 163 L N 3.551 124.646 121.223 -0.214 0.000 2.362 163 L HA -0.046 4.295 4.340 0.001 0.000 0.219 163 L C 2.051 178.862 176.870 -0.099 0.000 1.134 163 L CA 1.186 55.953 54.840 -0.121 0.000 0.807 163 L CB -0.901 41.106 42.059 -0.087 0.000 0.927 163 L HN 0.549 nan 8.230 nan 0.000 0.447 164 T N -1.657 112.823 114.554 -0.124 0.000 2.737 164 T HA -0.144 4.207 4.350 0.001 0.000 0.265 164 T C 1.604 176.267 174.700 -0.061 0.000 1.038 164 T CA 1.903 63.953 62.100 -0.084 0.000 1.144 164 T CB -0.264 68.551 68.868 -0.089 0.000 0.866 164 T HN 0.519 nan 8.240 nan 0.000 0.434 165 T N -1.061 113.448 114.554 -0.075 0.000 3.044 165 T HA 0.191 4.542 4.350 0.001 0.000 0.260 165 T C 0.815 175.507 174.700 -0.013 0.000 1.019 165 T CA -0.075 62.009 62.100 -0.026 0.000 0.921 165 T CB -0.199 68.675 68.868 0.009 0.000 1.053 165 T HN 0.410 nan 8.240 nan 0.000 0.533 166 Q N 0.781 120.557 119.800 -0.039 0.000 2.397 166 Q HA -0.232 4.109 4.340 0.001 0.000 0.253 166 Q C 0.038 176.054 176.000 0.027 0.000 1.026 166 Q CA 0.992 56.783 55.803 -0.019 0.000 1.066 166 Q CB -1.544 27.190 28.738 -0.006 0.000 1.553 166 Q HN 0.812 nan 8.270 nan 0.000 0.538 167 E N 0.438 120.673 120.200 0.058 0.000 2.392 167 E HA 0.135 4.486 4.350 0.001 0.000 0.264 167 E C -0.517 176.240 176.600 0.261 0.000 1.024 167 E CA 0.391 56.904 56.400 0.188 0.000 0.903 167 E CB 0.783 30.682 29.700 0.332 0.000 0.963 167 E HN 0.021 nan 8.360 nan 0.000 0.432 168 T N 3.909 118.623 114.554 0.266 0.000 2.856 168 T HA 0.513 4.864 4.350 0.001 0.000 0.283 168 T C -0.750 174.096 174.700 0.243 0.000 1.008 168 T CA -0.601 61.651 62.100 0.253 0.000 0.997 168 T CB 0.876 69.819 68.868 0.124 0.000 0.992 168 T HN 0.412 nan 8.240 nan 0.000 0.454 169 R N 1.488 122.127 120.500 0.231 0.000 2.744 169 R HA 0.409 4.750 4.340 0.001 0.000 0.279 169 R C -0.850 175.483 176.300 0.055 0.000 0.977 169 R CA -0.927 55.210 56.100 0.062 0.000 0.906 169 R CB 2.215 32.462 30.300 -0.088 0.000 1.197 169 R HN 0.581 nan 8.270 nan 0.000 0.463 170 E N 3.277 123.485 120.200 0.014 0.000 2.229 170 E HA 0.203 4.554 4.350 0.001 0.000 0.283 170 E C -0.621 175.976 176.600 -0.004 0.000 1.030 170 E CA -0.483 55.920 56.400 0.005 0.000 0.836 170 E CB 0.702 30.400 29.700 -0.004 0.000 1.068 170 E HN 0.276 nan 8.360 nan 0.000 0.401 171 I N 4.772 125.356 120.570 0.022 0.000 2.441 171 I HA 0.263 4.434 4.170 0.001 0.000 0.295 171 I C -0.431 175.702 176.117 0.027 0.000 0.994 171 I CA -1.050 60.287 61.300 0.062 0.000 1.144 171 I CB 1.028 39.142 38.000 0.190 0.000 1.314 171 I HN 0.521 nan 8.210 nan 0.000 0.445 172 L N 5.685 126.908 121.223 -0.001 0.000 2.307 172 L HA 0.379 4.720 4.340 0.001 0.000 0.282 172 L C 0.124 176.898 176.870 -0.159 0.000 1.051 172 L CA -0.191 54.550 54.840 -0.165 0.000 0.804 172 L CB 0.385 42.337 42.059 -0.178 0.000 1.197 172 L HN 0.475 nan 8.230 nan 0.000 0.431 173 H N 3.916 122.734 119.070 -0.421 0.000 2.539 173 H HA 0.369 4.926 4.556 0.002 0.000 0.332 173 H C -1.502 173.544 175.328 -0.471 0.000 1.031 173 H CA -0.522 55.354 56.048 -0.288 0.000 1.206 173 H CB 0.922 30.541 29.762 -0.239 0.000 1.446 173 H HN 0.368 nan 8.280 nan 0.000 0.496 174 F N 4.573 124.383 119.950 -0.232 0.000 2.347 174 F HA 0.137 4.665 4.527 0.001 0.000 0.366 174 F C 0.152 175.956 175.800 0.006 0.000 1.107 174 F CA -0.722 57.233 58.000 -0.075 0.000 1.058 174 F CB 0.664 39.548 39.000 -0.194 0.000 1.236 174 F HN 0.567 nan 8.300 nan 0.000 0.456 175 H N 3.930 123.035 119.070 0.059 0.000 2.690 175 H HA 0.221 4.778 4.556 0.002 0.000 0.280 175 H C -1.353 174.055 175.328 0.132 0.000 1.138 175 H CA -1.358 54.664 56.048 -0.044 0.000 1.241 175 H CB -0.026 29.635 29.762 -0.169 0.000 1.394 175 H HN 0.486 nan 8.280 nan 0.000 0.489 176 Y N 3.868 124.201 120.300 0.056 0.000 2.496 176 Y HA 0.081 4.632 4.550 0.001 0.000 0.334 176 Y C 1.358 177.236 175.900 -0.036 0.000 1.080 176 Y CA 0.793 58.769 58.100 -0.206 0.000 1.355 176 Y CB 0.782 38.947 38.460 -0.492 0.000 1.193 176 Y HN 0.701 nan 8.280 nan 0.000 0.523 177 T N -1.877 112.761 114.554 0.140 0.000 3.044 177 T HA 0.045 4.396 4.350 0.001 0.000 0.260 177 T C 0.761 175.596 174.700 0.224 0.000 1.019 177 T CA 0.519 62.656 62.100 0.062 0.000 0.921 177 T CB -0.215 68.559 68.868 -0.157 0.000 1.053 177 T HN 0.605 nan 8.240 nan 0.000 0.533 178 T N -2.269 112.546 114.554 0.435 0.000 3.296 178 T HA 0.273 4.623 4.350 0.001 0.000 0.285 178 T C -0.662 174.257 174.700 0.365 0.000 1.014 178 T CA -0.726 61.585 62.100 0.351 0.000 0.920 178 T CB -0.322 68.732 68.868 0.310 0.000 1.143 178 T HN 0.363 nan 8.240 nan 0.000 0.522 179 W N 4.119 125.470 121.300 0.086 0.000 2.282 179 W HA 0.541 5.202 4.660 0.002 0.000 0.322 179 W C -3.143 173.303 176.519 -0.121 0.000 1.011 179 W CA -3.532 53.705 57.345 -0.181 0.000 1.392 179 W CB 1.083 30.199 29.460 -0.573 0.000 1.215 179 W HN 0.050 nan 8.180 nan 0.000 0.394 180 P HA -0.006 nan 4.420 nan 0.000 0.272 180 P C -0.195 177.131 177.300 0.045 0.000 1.223 180 P CA 0.094 63.272 63.100 0.130 0.000 0.784 180 P CB 0.842 32.609 31.700 0.112 0.000 0.923 181 D N 1.643 122.037 120.400 -0.009 0.000 2.455 181 D HA 0.000 4.641 4.640 0.001 0.000 0.241 181 D C 0.254 176.576 176.300 0.038 0.000 1.138 181 D CA 0.117 54.040 54.000 -0.129 0.000 0.877 181 D CB -0.262 40.492 40.800 -0.077 0.000 1.187 181 D HN 0.309 nan 8.370 nan 0.000 0.451 182 F N -0.062 119.840 119.950 -0.080 0.000 3.100 182 F HA -0.206 4.321 4.527 0.001 0.000 0.284 182 F C 1.089 176.874 175.800 -0.025 0.000 0.875 182 F CA 1.024 58.988 58.000 -0.060 0.000 1.039 182 F CB -1.561 37.407 39.000 -0.054 0.000 1.111 182 F HN 0.350 nan 8.300 nan 0.000 0.575 183 G N -0.840 108.039 108.800 0.131 0.000 3.075 183 G HA2 0.778 4.738 3.960 0.001 0.000 0.253 183 G HA3 0.778 4.738 3.960 0.001 0.000 0.253 183 G C -0.619 174.394 174.900 0.189 0.000 1.353 183 G CA -0.130 45.043 45.100 0.122 0.000 1.051 183 G HN 0.643 nan 8.290 nan 0.000 0.553 184 V N -3.061 116.814 119.914 -0.066 0.000 3.046 184 V HA 0.785 4.905 4.120 0.001 0.000 0.316 184 V C -2.724 172.761 176.094 -1.016 0.000 1.104 184 V CA -2.565 59.399 62.300 -0.559 0.000 1.006 184 V CB 1.642 33.100 31.823 -0.608 0.000 1.058 184 V HN 0.540 nan 8.190 nan 0.000 0.440 185 P HA 0.218 nan 4.420 nan 0.000 0.269 185 P C 0.198 177.152 177.300 -0.577 0.000 1.217 185 P CA 0.028 62.404 63.100 -1.206 0.000 0.783 185 P CB 0.455 31.425 31.700 -1.217 0.000 0.898 186 E N -0.244 119.795 120.200 -0.267 0.000 2.153 186 E HA -0.068 4.282 4.350 0.001 0.000 0.194 186 E C 0.405 176.968 176.600 -0.062 0.000 0.988 186 E CA 1.084 57.404 56.400 -0.134 0.000 0.811 186 E CB -0.213 29.427 29.700 -0.101 0.000 0.746 186 E HN 0.537 nan 8.360 nan 0.000 0.466 187 S N -2.364 113.326 115.700 -0.016 0.000 2.565 187 S HA 0.328 4.799 4.470 0.001 0.000 0.269 187 S C -2.547 172.169 174.600 0.194 0.000 1.153 187 S CA -1.488 56.758 58.200 0.077 0.000 0.835 187 S CB 1.779 64.981 63.200 0.004 0.000 1.122 187 S HN -0.304 nan 8.310 nan 0.000 0.462 188 P HA -0.070 nan 4.420 nan 0.000 0.216 188 P C 1.621 178.838 177.300 -0.139 0.000 1.150 188 P CA 2.204 65.257 63.100 -0.077 0.000 0.843 188 P CB -0.196 31.321 31.700 -0.304 0.000 0.787 189 A N 0.236 122.961 122.820 -0.158 0.000 1.865 189 A HA -0.219 4.102 4.320 0.001 0.000 0.217 189 A C 2.406 179.931 177.584 -0.098 0.000 1.191 189 A CA 2.721 54.628 52.037 -0.217 0.000 0.623 189 A CB -1.683 17.326 19.000 0.014 0.000 0.826 189 A HN 0.349 nan 8.150 nan 0.000 0.444 190 S N -1.144 114.531 115.700 -0.042 0.000 2.402 190 S HA -0.155 4.316 4.470 0.001 0.000 0.229 190 S C 1.788 176.515 174.600 0.210 0.000 1.021 190 S CA 1.333 59.520 58.200 -0.023 0.000 0.974 190 S CB -0.744 62.184 63.200 -0.454 0.000 0.800 190 S HN 0.548 nan 8.310 nan 0.000 0.484 191 F N 2.598 122.608 119.950 0.100 0.000 2.069 191 F HA 0.029 4.557 4.527 0.001 0.000 0.298 191 F C 1.943 177.851 175.800 0.179 0.000 1.113 191 F CA 1.336 59.451 58.000 0.192 0.000 1.214 191 F CB -0.527 38.542 39.000 0.116 0.000 0.978 191 F HN 0.131 nan 8.300 nan 0.000 0.474 192 L N 0.261 121.355 121.223 -0.214 0.000 2.083 192 L HA -0.236 4.105 4.340 0.001 0.000 0.209 192 L C 2.263 179.071 176.870 -0.103 0.000 1.083 192 L CA 1.648 56.253 54.840 -0.391 0.000 0.752 192 L CB -0.934 40.466 42.059 -1.099 0.000 0.899 192 L HN 0.280 nan 8.230 nan 0.000 0.433 193 N N 0.300 118.998 118.700 -0.003 0.000 2.069 193 N HA -0.296 4.445 4.740 0.001 0.000 0.191 193 N C 1.774 177.312 175.510 0.047 0.000 1.031 193 N CA 1.637 54.785 53.050 0.163 0.000 0.852 193 N CB -0.251 38.388 38.487 0.253 0.000 1.018 193 N HN 0.271 nan 8.380 nan 0.000 0.423 194 F N 0.268 120.108 119.950 -0.184 0.000 2.113 194 F HA -0.043 4.484 4.527 0.001 0.000 0.297 194 F C 2.011 177.620 175.800 -0.318 0.000 1.103 194 F CA 0.857 58.611 58.000 -0.410 0.000 1.248 194 F CB -0.620 38.197 39.000 -0.306 0.000 0.999 194 F HN 0.155 nan 8.300 nan 0.000 0.475 195 L N -0.008 121.061 121.223 -0.256 0.000 2.012 195 L HA -0.219 4.122 4.340 0.001 0.000 0.210 195 L C 2.066 178.619 176.870 -0.529 0.000 1.073 195 L CA 1.987 56.568 54.840 -0.431 0.000 0.748 195 L CB -1.371 40.289 42.059 -0.665 0.000 0.891 195 L HN 0.178 nan 8.230 nan 0.000 0.431 196 F N -0.169 119.601 119.950 -0.300 0.000 2.186 196 F HA -0.162 4.366 4.527 0.002 0.000 0.299 196 F C 2.469 178.122 175.800 -0.246 0.000 1.090 196 F CA 1.301 59.169 58.000 -0.219 0.000 1.307 196 F CB -0.492 38.422 39.000 -0.145 0.000 1.019 196 F HN 0.013 nan 8.300 nan 0.000 0.489 197 K N 0.416 120.695 120.400 -0.202 0.000 2.044 197 K HA -0.178 4.143 4.320 0.001 0.000 0.210 197 K C 2.154 178.478 176.600 -0.461 0.000 1.049 197 K CA 1.577 57.704 56.287 -0.266 0.000 0.927 197 K CB -0.872 31.420 32.500 -0.347 0.000 0.713 197 K HN 0.140 nan 8.250 nan 0.000 0.443 198 V N 1.215 120.611 119.914 -0.863 0.000 2.287 198 V HA -0.280 3.840 4.120 0.001 0.000 0.248 198 V C 2.496 178.262 176.094 -0.546 0.000 1.053 198 V CA 1.867 63.493 62.300 -1.125 0.000 1.027 198 V CB -0.502 30.726 31.823 -0.993 0.000 0.646 198 V HN 0.335 nan 8.190 nan 0.000 0.447 199 R N -0.329 119.924 120.500 -0.412 0.000 2.081 199 R HA -0.141 4.200 4.340 0.001 0.000 0.235 199 R C 2.386 178.609 176.300 -0.127 0.000 1.131 199 R CA 1.437 57.379 56.100 -0.265 0.000 0.960 199 R CB -0.365 29.717 30.300 -0.362 0.000 0.856 199 R HN 0.559 nan 8.270 nan 0.000 0.436 200 E N 0.575 120.720 120.200 -0.092 0.000 2.130 200 E HA -0.186 4.165 4.350 0.001 0.000 0.196 200 E C 1.945 178.553 176.600 0.015 0.000 0.998 200 E CA 1.751 58.150 56.400 -0.001 0.000 0.806 200 E CB -0.209 29.506 29.700 0.024 0.000 0.738 200 E HN 0.350 nan 8.360 nan 0.000 0.459 201 S N -0.424 115.276 115.700 0.000 0.000 2.507 201 S HA -0.010 4.461 4.470 0.001 0.000 0.235 201 S C 1.683 176.324 174.600 0.069 0.000 0.988 201 S CA 1.079 59.330 58.200 0.085 0.000 0.944 201 S CB -0.216 63.137 63.200 0.255 0.000 0.762 201 S HN 0.371 nan 8.310 nan 0.000 0.526 202 G N 0.341 109.163 108.800 0.037 0.000 2.168 202 G HA2 -0.303 3.658 3.960 0.001 0.000 0.263 202 G HA3 -0.303 3.658 3.960 0.001 0.000 0.263 202 G C 0.852 175.807 174.900 0.092 0.000 0.977 202 G CA 0.536 45.684 45.100 0.079 0.000 0.659 202 G HN 0.628 nan 8.290 nan 0.000 0.533 203 S N -0.540 115.172 115.700 0.019 0.000 2.515 203 S HA 0.168 4.639 4.470 0.001 0.000 0.231 203 S C 2.060 176.665 174.600 0.009 0.000 0.987 203 S CA 1.015 59.209 58.200 -0.011 0.000 0.936 203 S CB -0.049 63.185 63.200 0.058 0.000 0.766 203 S HN 0.513 nan 8.310 nan 0.000 0.528 204 L N 0.466 121.684 121.223 -0.007 0.000 2.585 204 L HA 0.216 4.557 4.340 0.001 0.000 0.226 204 L C 0.654 177.515 176.870 -0.016 0.000 1.113 204 L CA -0.037 54.782 54.840 -0.035 0.000 0.876 204 L CB 0.046 42.058 42.059 -0.077 0.000 1.072 204 L HN 0.051 nan 8.230 nan 0.000 0.468 205 S N 0.992 116.732 115.700 0.067 0.000 2.580 205 S HA 0.158 4.629 4.470 0.001 0.000 0.274 205 S C -1.330 173.257 174.600 -0.022 0.000 1.329 205 S CA -0.914 57.301 58.200 0.025 0.000 1.036 205 S CB 1.044 64.268 63.200 0.040 0.000 0.919 205 S HN 0.053 nan 8.310 nan 0.000 0.515 206 P HA -0.060 nan 4.420 nan 0.000 0.237 206 P C 0.894 178.114 177.300 -0.132 0.000 1.178 206 P CA 0.499 63.545 63.100 -0.090 0.000 0.766 206 P CB 0.108 31.761 31.700 -0.080 0.000 0.876 207 E N -0.597 119.467 120.200 -0.226 0.000 2.482 207 E HA -0.108 4.243 4.350 0.001 0.000 0.196 207 E C 0.025 176.341 176.600 -0.474 0.000 1.047 207 E CA 0.548 56.749 56.400 -0.331 0.000 0.869 207 E CB -0.547 28.945 29.700 -0.347 0.000 0.836 207 E HN 0.356 nan 8.360 nan 0.000 0.520 208 H N 0.413 119.449 119.070 -0.056 0.000 2.525 208 H HA 0.468 5.025 4.556 0.001 0.000 0.340 208 H C 0.658 175.940 175.328 -0.076 0.000 1.168 208 H CA -0.167 55.843 56.048 -0.064 0.000 1.247 208 H CB 1.195 30.926 29.762 -0.051 0.000 1.568 208 H HN 0.128 nan 8.280 nan 0.000 0.536 209 G N 1.338 110.169 108.800 0.053 0.000 2.771 209 G HA2 0.057 4.018 3.960 0.001 0.000 0.242 209 G HA3 0.057 4.018 3.960 0.001 0.000 0.242 209 G C -2.214 172.673 174.900 -0.022 0.000 1.233 209 G CA -0.720 44.370 45.100 -0.017 0.000 0.858 209 G HN 0.387 nan 8.290 nan 0.000 0.591 210 P HA 0.077 nan 4.420 nan 0.000 0.268 210 P C 0.405 177.678 177.300 -0.045 0.000 1.205 210 P CA -0.289 62.763 63.100 -0.079 0.000 0.771 210 P CB 0.920 32.564 31.700 -0.093 0.000 0.858 211 V N 4.456 124.353 119.914 -0.027 0.000 2.788 211 V HA -0.050 4.071 4.120 0.001 0.000 0.307 211 V C 0.061 176.183 176.094 0.046 0.000 1.069 211 V CA 0.220 62.538 62.300 0.031 0.000 1.173 211 V CB 0.672 32.544 31.823 0.082 0.000 0.925 211 V HN 0.209 nan 8.190 nan 0.000 0.492 212 V N 7.470 127.399 119.914 0.025 0.000 2.406 212 V HA 0.339 4.460 4.120 0.001 0.000 0.272 212 V C -0.010 176.121 176.094 0.062 0.000 1.043 212 V CA -0.289 62.017 62.300 0.011 0.000 0.915 212 V CB 1.390 33.154 31.823 -0.098 0.000 0.988 212 V HN 0.659 nan 8.190 nan 0.000 0.466 213 V N 5.821 125.767 119.914 0.054 0.000 2.459 213 V HA 0.608 4.728 4.120 0.001 0.000 0.295 213 V C -0.427 175.680 176.094 0.021 0.000 1.029 213 V CA -0.578 61.703 62.300 -0.032 0.000 0.874 213 V CB 1.521 33.316 31.823 -0.046 0.000 0.985 213 V HN 1.159 nan 8.190 nan 0.000 0.438 214 H N 2.310 121.313 119.070 -0.112 0.000 2.961 214 H HA 0.815 5.372 4.556 0.002 0.000 0.371 214 H C -0.266 174.953 175.328 -0.181 0.000 1.190 214 H CA -0.547 55.427 56.048 -0.123 0.000 1.138 214 H CB 1.385 31.090 29.762 -0.094 0.000 1.816 214 H HN 0.749 nan 8.280 nan 0.000 0.551 215 C N 0.436 119.673 119.300 -0.106 0.000 3.537 215 C HA 0.618 5.079 4.460 0.001 0.000 0.241 215 C C 2.064 177.091 174.990 0.062 0.000 3.137 215 C CA 0.047 58.967 59.018 -0.163 0.000 1.892 215 C CB 0.901 28.433 27.740 -0.347 0.000 3.438 215 C HN 0.884 nan 8.230 nan 0.000 0.455 216 S N 0.230 115.919 115.700 -0.019 0.000 2.345 216 S HA 0.046 4.517 4.470 0.001 0.000 0.219 216 S C 1.845 176.561 174.600 0.194 0.000 1.031 216 S CA 1.625 59.886 58.200 0.102 0.000 0.984 216 S CB -0.741 62.526 63.200 0.112 0.000 0.874 216 S HN 1.034 nan 8.310 nan 0.000 0.451 217 A N -0.611 122.273 122.820 0.108 0.000 2.195 217 A HA 0.520 4.841 4.320 0.001 0.000 0.210 217 A C 1.573 179.180 177.584 0.039 0.000 1.165 217 A CA 0.895 53.022 52.037 0.150 0.000 0.806 217 A CB -0.688 18.268 19.000 -0.072 0.000 0.847 217 A HN 1.349 nan 8.150 nan 0.000 0.482 218 G N -0.326 108.459 108.800 -0.024 0.000 2.137 218 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 218 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 218 G C 0.659 175.520 174.900 -0.065 0.000 1.002 218 G CA 0.908 45.988 45.100 -0.034 0.000 0.702 218 G HN 1.311 nan 8.290 nan 0.000 0.515 219 I N -4.851 115.656 120.570 -0.105 0.000 4.079 219 I HA 0.468 4.639 4.170 0.001 0.000 0.276 219 I C 2.039 178.090 176.117 -0.109 0.000 1.146 219 I CA 0.864 62.114 61.300 -0.083 0.000 1.324 219 I CB -0.508 37.462 38.000 -0.051 0.000 1.638 219 I HN 0.037 nan 8.210 nan 0.000 0.436 220 G N 1.730 110.414 108.800 -0.194 0.000 2.496 220 G HA2 -0.066 3.895 3.960 0.001 0.000 0.214 220 G HA3 -0.066 3.895 3.960 0.001 0.000 0.214 220 G C 1.698 176.447 174.900 -0.250 0.000 1.234 220 G CA 0.731 45.711 45.100 -0.200 0.000 0.807 220 G HN 0.260 nan 8.290 nan 0.000 0.543 221 R N 0.382 120.590 120.500 -0.486 0.000 2.075 221 R HA 0.028 4.368 4.340 0.001 0.000 0.232 221 R C 3.026 179.006 176.300 -0.533 0.000 1.126 221 R CA 1.274 56.874 56.100 -0.832 0.000 0.963 221 R CB -0.388 29.029 30.300 -1.471 0.000 0.858 221 R HN 0.282 nan 8.270 nan 0.000 0.435 222 S N 0.269 115.754 115.700 -0.358 0.000 2.359 222 S HA -0.138 4.333 4.470 0.001 0.000 0.224 222 S C 2.074 176.654 174.600 -0.033 0.000 1.035 222 S CA 1.461 59.558 58.200 -0.170 0.000 1.018 222 S CB -0.555 62.559 63.200 -0.144 0.000 0.876 222 S HN 0.633 nan 8.310 nan 0.000 0.448 223 G N 1.131 109.902 108.800 -0.048 0.000 2.440 223 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 223 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 223 G C 1.462 176.394 174.900 0.054 0.000 1.154 223 G CA 1.557 46.660 45.100 0.005 0.000 0.767 223 G HN 0.502 nan 8.290 nan 0.000 0.552 224 T N 0.697 115.304 114.554 0.089 0.000 2.737 224 T HA -0.107 4.244 4.350 0.001 0.000 0.265 224 T C 1.925 176.761 174.700 0.226 0.000 1.038 224 T CA 1.102 63.300 62.100 0.163 0.000 1.144 224 T CB -0.326 68.714 68.868 0.287 0.000 0.866 224 T HN 0.252 nan 8.240 nan 0.000 0.434 225 F N 1.594 121.696 119.950 0.252 0.000 2.065 225 F HA -0.226 4.302 4.527 0.002 0.000 0.298 225 F C 2.384 178.284 175.800 0.167 0.000 1.112 225 F CA 1.160 59.409 58.000 0.415 0.000 1.212 225 F CB -0.678 38.535 39.000 0.354 0.000 0.975 225 F HN 0.165 nan 8.300 nan 0.000 0.476 226 C N -0.026 119.321 119.300 0.078 0.000 2.450 226 C HA -0.057 4.404 4.460 0.001 0.000 0.279 226 C C 2.601 177.468 174.990 -0.205 0.000 1.335 226 C CA 0.571 59.387 59.018 -0.337 0.000 1.749 226 C CB -1.429 25.895 27.740 -0.693 0.000 1.963 226 C HN 0.653 nan 8.230 nan 0.000 0.501 227 L N 2.165 123.349 121.223 -0.065 0.000 2.027 227 L HA -0.011 4.329 4.340 0.001 0.000 0.206 227 L C 2.628 179.483 176.870 -0.025 0.000 1.074 227 L CA 2.345 57.174 54.840 -0.019 0.000 0.745 227 L CB -0.979 41.096 42.059 0.027 0.000 0.898 227 L HN 0.244 nan 8.230 nan 0.000 0.433 228 A N -0.635 122.169 122.820 -0.026 0.000 1.892 228 A HA -0.333 3.988 4.320 0.001 0.000 0.218 228 A C 2.102 179.677 177.584 -0.015 0.000 1.188 228 A CA 2.170 54.204 52.037 -0.005 0.000 0.631 228 A CB -1.196 17.843 19.000 0.066 0.000 0.822 228 A HN 0.614 nan 8.150 nan 0.000 0.447 229 D N -1.400 118.937 120.400 -0.105 0.000 2.104 229 D HA -0.114 4.527 4.640 0.001 0.000 0.194 229 D C 1.949 178.253 176.300 0.008 0.000 0.994 229 D CA 2.024 55.948 54.000 -0.127 0.000 0.830 229 D CB -0.186 40.465 40.800 -0.249 0.000 0.959 229 D HN 0.350 nan 8.370 nan 0.000 0.452 230 T N -1.096 113.494 114.554 0.059 0.000 2.812 230 T HA -0.113 4.238 4.350 0.001 0.000 0.264 230 T C 2.157 176.892 174.700 0.058 0.000 1.042 230 T CA 1.023 63.186 62.100 0.105 0.000 1.140 230 T CB -0.524 68.428 68.868 0.139 0.000 0.870 230 T HN 0.293 nan 8.240 nan 0.000 0.445 231 C N 1.076 120.395 119.300 0.032 0.000 2.413 231 C HA 0.030 4.491 4.460 0.001 0.000 0.277 231 C C 2.650 177.661 174.990 0.036 0.000 1.265 231 C CA 0.473 59.503 59.018 0.020 0.000 1.752 231 C CB -1.346 26.383 27.740 -0.017 0.000 1.998 231 C HN 0.522 nan 8.230 nan 0.000 0.489 232 L N -0.141 121.113 121.223 0.051 0.000 2.093 232 L HA -0.129 4.212 4.340 0.001 0.000 0.208 232 L C 2.613 179.540 176.870 0.094 0.000 1.085 232 L CA 1.048 55.948 54.840 0.099 0.000 0.755 232 L CB -0.612 41.541 42.059 0.157 0.000 0.904 232 L HN 0.397 nan 8.230 nan 0.000 0.435 233 L N -0.635 120.626 121.223 0.063 0.000 2.027 233 L HA -0.229 4.112 4.340 0.001 0.000 0.206 233 L C 2.559 179.457 176.870 0.045 0.000 1.074 233 L CA 1.159 56.029 54.840 0.050 0.000 0.745 233 L CB -0.079 41.999 42.059 0.032 0.000 0.898 233 L HN 0.251 nan 8.230 nan 0.000 0.433 234 L N -0.464 120.786 121.223 0.045 0.000 2.012 234 L HA -0.283 4.058 4.340 0.001 0.000 0.210 234 L C 2.515 179.407 176.870 0.038 0.000 1.073 234 L CA 1.934 56.797 54.840 0.039 0.000 0.748 234 L CB -0.860 41.223 42.059 0.040 0.000 0.891 234 L HN 0.331 nan 8.230 nan 0.000 0.431 235 M N -1.298 118.328 119.600 0.043 0.000 2.279 235 M HA -0.211 4.270 4.480 0.001 0.000 0.264 235 M C 1.769 178.094 176.300 0.041 0.000 1.062 235 M CA 1.740 57.065 55.300 0.041 0.000 1.099 235 M CB -0.124 32.506 32.600 0.050 0.000 1.394 235 M HN 0.182 nan 8.290 nan 0.000 0.426 236 D N 0.553 120.985 120.400 0.054 0.000 2.103 236 D HA -0.184 4.457 4.640 0.001 0.000 0.199 236 D C 1.901 178.218 176.300 0.029 0.000 0.978 236 D CA 1.429 55.459 54.000 0.051 0.000 0.829 236 D CB -0.133 40.714 40.800 0.079 0.000 0.981 236 D HN 0.440 nan 8.370 nan 0.000 0.464 237 K N 0.270 120.687 120.400 0.028 0.000 2.097 237 K HA -0.143 4.178 4.320 0.001 0.000 0.206 237 K C 1.837 178.446 176.600 0.014 0.000 1.049 237 K CA 1.061 57.359 56.287 0.018 0.000 0.933 237 K CB 0.041 32.551 32.500 0.017 0.000 0.717 237 K HN 0.094 nan 8.250 nan 0.000 0.442 238 R N 0.159 120.670 120.500 0.017 0.000 2.254 238 R HA 0.160 4.501 4.340 0.001 0.000 0.195 238 R C 0.142 176.448 176.300 0.010 0.000 0.957 238 R CA -0.078 56.031 56.100 0.014 0.000 1.024 238 R CB 0.123 30.433 30.300 0.017 0.000 0.952 238 R HN -0.059 nan 8.270 nan 0.000 0.484 239 K N 1.620 122.027 120.400 0.011 0.000 3.012 239 K HA -0.184 4.137 4.320 0.001 0.000 0.259 239 K C -0.779 175.825 176.600 0.008 0.000 0.989 239 K CA 1.139 57.430 56.287 0.006 0.000 0.728 239 K CB -1.480 31.018 32.500 -0.003 0.000 1.260 239 K HN 0.393 nan 8.250 nan 0.000 0.480 240 D N -0.591 119.817 120.400 0.014 0.000 2.363 240 D HA 0.266 4.907 4.640 0.001 0.000 0.258 240 D C -1.805 174.506 176.300 0.019 0.000 1.259 240 D CA -2.170 51.839 54.000 0.015 0.000 0.921 240 D CB 1.328 42.137 40.800 0.014 0.000 1.201 240 D HN -0.158 nan 8.370 nan 0.000 0.524 241 P HA -0.082 nan 4.420 nan 0.000 0.216 241 P C 1.300 178.613 177.300 0.022 0.000 1.150 241 P CA 0.725 63.838 63.100 0.022 0.000 0.837 241 P CB 0.378 32.092 31.700 0.023 0.000 0.786 242 S N -0.335 115.380 115.700 0.024 0.000 2.447 242 S HA -0.098 4.372 4.470 0.001 0.000 0.233 242 S C 1.895 176.512 174.600 0.028 0.000 1.006 242 S CA 1.418 59.635 58.200 0.028 0.000 0.957 242 S CB -0.892 62.324 63.200 0.027 0.000 0.773 242 S HN 0.342 nan 8.310 nan 0.000 0.507 243 S N 0.746 116.461 115.700 0.024 0.000 2.561 243 S HA 0.084 4.554 4.470 0.001 0.000 0.225 243 S C 0.623 175.239 174.600 0.026 0.000 0.977 243 S CA -0.059 58.156 58.200 0.025 0.000 0.926 243 S CB -0.336 62.877 63.200 0.023 0.000 0.769 243 S HN 0.293 nan 8.310 nan 0.000 0.533 244 V N 1.739 121.666 119.914 0.021 0.000 2.407 244 V HA 0.485 4.606 4.120 0.001 0.000 0.278 244 V C -1.009 175.091 176.094 0.010 0.000 1.037 244 V CA -0.699 61.610 62.300 0.016 0.000 0.900 244 V CB 1.312 33.141 31.823 0.010 0.000 0.983 244 V HN 0.267 nan 8.190 nan 0.000 0.459 245 D N 5.601 126.013 120.400 0.020 0.000 2.473 245 D HA 0.322 4.962 4.640 0.001 0.000 0.226 245 D C 1.147 177.457 176.300 0.017 0.000 1.089 245 D CA -0.281 53.736 54.000 0.030 0.000 0.883 245 D CB 1.132 41.961 40.800 0.048 0.000 1.029 245 D HN 0.618 nan 8.370 nan 0.000 0.517 246 I N 2.731 123.274 120.570 -0.046 0.000 2.151 246 I HA -0.333 3.838 4.170 0.001 0.000 0.243 246 I C 2.201 178.343 176.117 0.041 0.000 1.080 246 I CA 1.106 62.356 61.300 -0.083 0.000 1.339 246 I CB -0.013 37.764 38.000 -0.372 0.000 1.039 246 I HN 0.290 nan 8.210 nan 0.000 0.409 247 K N 0.814 121.285 120.400 0.118 0.000 2.026 247 K HA -0.228 4.093 4.320 0.001 0.000 0.208 247 K C 2.196 178.871 176.600 0.126 0.000 1.048 247 K CA 1.426 57.816 56.287 0.172 0.000 0.929 247 K CB -0.214 32.406 32.500 0.200 0.000 0.713 247 K HN 0.173 nan 8.250 nan 0.000 0.439 248 K N 1.127 121.587 120.400 0.100 0.000 2.063 248 K HA -0.147 4.174 4.320 0.001 0.000 0.208 248 K C 2.117 178.774 176.600 0.095 0.000 1.048 248 K CA 1.295 57.635 56.287 0.088 0.000 0.928 248 K CB -0.114 32.430 32.500 0.072 0.000 0.713 248 K HN 0.117 nan 8.250 nan 0.000 0.442 249 V N 0.618 120.584 119.914 0.086 0.000 2.427 249 V HA -0.170 3.951 4.120 0.001 0.000 0.248 249 V C 1.901 178.068 176.094 0.120 0.000 1.051 249 V CA 1.606 63.964 62.300 0.097 0.000 1.048 249 V CB -0.317 31.551 31.823 0.075 0.000 0.666 249 V HN 0.352 nan 8.190 nan 0.000 0.456 250 L N -0.300 120.993 121.223 0.118 0.000 2.046 250 L HA -0.030 4.311 4.340 0.001 0.000 0.208 250 L C 2.284 179.246 176.870 0.153 0.000 1.077 250 L CA 2.013 56.936 54.840 0.139 0.000 0.747 250 L CB -0.822 41.331 42.059 0.157 0.000 0.896 250 L HN 0.294 nan 8.230 nan 0.000 0.432 251 L N -0.393 120.912 121.223 0.136 0.000 2.083 251 L HA -0.210 4.131 4.340 0.001 0.000 0.209 251 L C 2.293 179.252 176.870 0.149 0.000 1.083 251 L CA 1.834 56.750 54.840 0.127 0.000 0.752 251 L CB -1.534 40.582 42.059 0.095 0.000 0.899 251 L HN 0.408 nan 8.230 nan 0.000 0.433 252 D N -0.991 119.505 120.400 0.161 0.000 2.117 252 D HA -0.210 4.431 4.640 0.001 0.000 0.197 252 D C 2.364 178.867 176.300 0.339 0.000 0.987 252 D CA 1.137 55.262 54.000 0.209 0.000 0.829 252 D CB 0.103 41.020 40.800 0.196 0.000 0.961 252 D HN 0.184 nan 8.370 nan 0.000 0.460 253 M N -0.254 119.536 119.600 0.316 0.000 2.159 253 M HA -0.096 4.385 4.480 0.001 0.000 0.263 253 M C 1.998 178.538 176.300 0.399 0.000 1.063 253 M CA 1.060 56.592 55.300 0.387 0.000 1.110 253 M CB -0.091 32.642 32.600 0.222 0.000 1.374 253 M HN 0.021 nan 8.290 nan 0.000 0.411 254 R N 0.599 121.270 120.500 0.285 0.000 2.241 254 R HA -0.101 4.240 4.340 0.001 0.000 0.224 254 R C 1.680 178.212 176.300 0.387 0.000 1.101 254 R CA 0.873 57.148 56.100 0.292 0.000 0.995 254 R CB -0.522 29.908 30.300 0.217 0.000 0.870 254 R HN 0.499 nan 8.270 nan 0.000 0.463 255 K N -0.273 120.285 120.400 0.263 0.000 2.280 255 K HA -0.092 4.229 4.320 0.001 0.000 0.202 255 K C 1.205 177.878 176.600 0.121 0.000 1.047 255 K CA 1.175 57.550 56.287 0.146 0.000 0.942 255 K CB -0.016 32.330 32.500 -0.256 0.000 0.739 255 K HN 0.147 nan 8.250 nan 0.000 0.457 256 F N -0.276 119.934 119.950 0.432 0.000 2.694 256 F HA 0.232 4.760 4.527 0.001 0.000 0.292 256 F C 0.711 176.628 175.800 0.196 0.000 1.121 256 F CA -0.361 57.825 58.000 0.310 0.000 1.352 256 F CB 0.644 39.749 39.000 0.176 0.000 1.107 256 F HN -0.210 nan 8.300 nan 0.000 0.597 257 R N 0.993 121.668 120.500 0.293 0.000 2.594 257 R HA 0.413 4.753 4.340 0.001 0.000 0.265 257 R C -0.769 175.455 176.300 -0.127 0.000 1.070 257 R CA -0.768 55.235 56.100 -0.161 0.000 0.909 257 R CB 1.468 31.729 30.300 -0.065 0.000 1.243 257 R HN 0.102 nan 8.270 nan 0.000 0.455 258 M N 1.846 121.175 119.600 -0.452 0.000 2.232 258 M HA 0.380 4.861 4.480 0.001 0.000 0.321 258 M C 0.883 177.184 176.300 0.001 0.000 1.101 258 M CA 1.291 56.541 55.300 -0.083 0.000 1.181 258 M CB 0.624 33.156 32.600 -0.114 0.000 1.432 258 M HN 0.831 nan 8.290 nan 0.000 0.457 259 G N 1.504 110.348 108.800 0.073 0.000 2.162 259 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 259 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 259 G C -0.041 174.914 174.900 0.093 0.000 0.976 259 G CA 0.178 45.325 45.100 0.078 0.000 0.655 259 G HN 0.766 nan 8.290 nan 0.000 0.533 260 L N 0.877 122.156 121.223 0.093 0.000 2.513 260 L HA 0.365 4.706 4.340 0.001 0.000 0.272 260 L C 1.349 178.305 176.870 0.143 0.000 1.187 260 L CA 0.158 55.052 54.840 0.090 0.000 0.895 260 L CB 0.065 42.182 42.059 0.096 0.000 1.147 260 L HN 0.347 nan 8.230 nan 0.000 0.483 261 I N 3.160 123.795 120.570 0.109 0.000 8.311 261 I HA -0.243 3.928 4.170 0.001 0.000 0.126 261 I C 0.695 176.943 176.117 0.220 0.000 1.853 261 I CA 0.153 61.536 61.300 0.139 0.000 2.041 261 I CB -0.287 37.827 38.000 0.190 0.000 3.804 261 I HN 0.831 nan 8.210 nan 0.000 0.170 262 Q N 2.873 122.749 119.800 0.128 0.000 2.384 262 Q HA 0.119 4.459 4.340 0.001 0.000 0.207 262 Q C 0.864 176.960 176.000 0.160 0.000 0.904 262 Q CA 1.316 57.260 55.803 0.234 0.000 0.933 262 Q CB 0.965 29.840 28.738 0.227 0.000 1.077 262 Q HN 0.866 nan 8.270 nan 0.000 0.522 263 T N -5.168 109.275 114.554 -0.185 0.000 2.896 263 T HA 0.637 4.988 4.350 0.001 0.000 0.297 263 T C 0.707 174.862 174.700 -0.908 0.000 1.108 263 T CA -0.187 61.651 62.100 -0.438 0.000 1.004 263 T CB 1.733 70.529 68.868 -0.120 0.000 1.159 263 T HN -0.096 nan 8.240 nan 0.000 0.499 264 A N 0.697 123.032 122.820 -0.808 0.000 1.969 264 A HA 0.018 4.339 4.320 0.001 0.000 0.218 264 A C 1.845 179.263 177.584 -0.278 0.000 1.169 264 A CA 1.999 53.742 52.037 -0.491 0.000 0.635 264 A CB -1.144 17.832 19.000 -0.041 0.000 0.810 264 A HN 0.961 nan 8.150 nan 0.000 0.445 265 D N -0.798 119.457 120.400 -0.242 0.000 2.183 265 D HA -0.107 4.534 4.640 0.001 0.000 0.203 265 D C 2.111 178.318 176.300 -0.155 0.000 0.969 265 D CA 1.118 54.983 54.000 -0.224 0.000 0.842 265 D CB -0.108 40.608 40.800 -0.140 0.000 0.957 265 D HN 0.574 nan 8.370 nan 0.000 0.484 266 Q N -0.564 119.164 119.800 -0.119 0.000 2.167 266 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 266 Q C 1.995 178.007 176.000 0.020 0.000 0.970 266 Q CA 0.618 56.412 55.803 -0.016 0.000 0.855 266 Q CB -0.011 28.732 28.738 0.008 0.000 0.911 266 Q HN 0.303 nan 8.270 nan 0.000 0.438 267 L N 0.869 122.064 121.223 -0.047 0.000 2.027 267 L HA -0.164 4.177 4.340 0.001 0.000 0.206 267 L C 2.385 179.244 176.870 -0.018 0.000 1.074 267 L CA 1.737 56.630 54.840 0.090 0.000 0.745 267 L CB -0.414 41.780 42.059 0.224 0.000 0.898 267 L HN 0.032 nan 8.230 nan 0.000 0.433 268 R N -1.307 118.890 120.500 -0.505 0.000 2.096 268 R HA -0.286 4.055 4.340 0.001 0.000 0.240 268 R C 2.400 178.550 176.300 -0.249 0.000 1.139 268 R CA 2.319 57.821 56.100 -0.997 0.000 0.952 268 R CB -0.731 28.751 30.300 -1.363 0.000 0.854 268 R HN 0.439 nan 8.270 nan 0.000 0.436 269 F N 1.101 120.893 119.950 -0.263 0.000 2.161 269 F HA -0.213 4.315 4.527 0.002 0.000 0.300 269 F C 2.348 178.030 175.800 -0.196 0.000 1.089 269 F CA 1.895 59.762 58.000 -0.222 0.000 1.282 269 F CB -0.294 38.537 39.000 -0.281 0.000 1.010 269 F HN 0.001 nan 8.300 nan 0.000 0.485 270 S N -0.520 115.153 115.700 -0.044 0.000 2.365 270 S HA -0.254 4.217 4.470 0.001 0.000 0.225 270 S C 1.776 176.295 174.600 -0.135 0.000 1.039 270 S CA 1.666 59.809 58.200 -0.095 0.000 1.033 270 S CB -0.727 62.505 63.200 0.054 0.000 0.887 270 S HN 0.484 nan 8.310 nan 0.000 0.447 271 Y N 1.028 121.261 120.300 -0.112 0.000 2.128 271 Y HA -0.120 4.431 4.550 0.001 0.000 0.284 271 Y C 2.185 177.926 175.900 -0.265 0.000 1.154 271 Y CA 0.850 58.928 58.100 -0.036 0.000 1.149 271 Y CB -0.565 38.081 38.460 0.310 0.000 0.976 271 Y HN 0.156 nan 8.280 nan 0.000 0.505 272 L N -0.551 120.508 121.223 -0.273 0.000 2.046 272 L HA -0.209 4.131 4.340 0.001 0.000 0.208 272 L C 2.518 179.101 176.870 -0.478 0.000 1.077 272 L CA 1.967 56.511 54.840 -0.493 0.000 0.747 272 L CB -1.579 40.123 42.059 -0.595 0.000 0.896 272 L HN 0.214 nan 8.230 nan 0.000 0.432 273 A N -1.320 121.118 122.820 -0.637 0.000 1.902 273 A HA -0.148 4.173 4.320 0.001 0.000 0.217 273 A C 2.357 179.819 177.584 -0.203 0.000 1.181 273 A CA 1.937 53.699 52.037 -0.458 0.000 0.623 273 A CB -0.862 17.797 19.000 -0.569 0.000 0.818 273 A HN 0.230 nan 8.150 nan 0.000 0.443 274 V N 0.021 119.829 119.914 -0.176 0.000 2.453 274 V HA -0.219 3.902 4.120 0.001 0.000 0.247 274 V C 2.393 178.450 176.094 -0.062 0.000 1.048 274 V CA 1.822 64.071 62.300 -0.085 0.000 1.049 274 V CB -0.661 31.094 31.823 -0.113 0.000 0.672 274 V HN 0.552 nan 8.190 nan 0.000 0.457 275 I N 0.207 120.711 120.570 -0.111 0.000 2.179 275 I HA -0.233 3.937 4.170 0.001 0.000 0.242 275 I C 2.627 178.725 176.117 -0.032 0.000 1.088 275 I CA 1.791 63.045 61.300 -0.078 0.000 1.357 275 I CB -0.298 37.617 38.000 -0.140 0.000 1.051 275 I HN 0.336 nan 8.210 nan 0.000 0.409 276 E N 1.419 121.579 120.200 -0.066 0.000 2.077 276 E HA -0.165 4.186 4.350 0.001 0.000 0.193 276 E C 2.177 178.894 176.600 0.194 0.000 0.989 276 E CA 1.680 58.101 56.400 0.034 0.000 0.800 276 E CB -0.592 29.070 29.700 -0.064 0.000 0.746 276 E HN 0.384 nan 8.360 nan 0.000 0.452 277 G N 0.073 108.931 108.800 0.096 0.000 2.448 277 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 277 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 277 G C 1.661 176.764 174.900 0.340 0.000 1.127 277 G CA 0.901 46.158 45.100 0.262 0.000 0.766 277 G HN 0.446 nan 8.290 nan 0.000 0.552 278 A N 1.013 123.948 122.820 0.191 0.000 1.978 278 A HA -0.036 4.285 4.320 0.001 0.000 0.220 278 A C 2.286 179.948 177.584 0.129 0.000 1.170 278 A CA 1.919 54.039 52.037 0.139 0.000 0.636 278 A CB -0.328 18.715 19.000 0.072 0.000 0.810 278 A HN 0.414 nan 8.150 nan 0.000 0.448 279 K N -1.504 118.989 120.400 0.156 0.000 2.044 279 K HA -0.185 4.136 4.320 0.001 0.000 0.210 279 K C 1.797 178.428 176.600 0.052 0.000 1.049 279 K CA 1.758 58.103 56.287 0.097 0.000 0.927 279 K CB -0.407 32.162 32.500 0.115 0.000 0.713 279 K HN 0.495 nan 8.250 nan 0.000 0.443 280 F N 2.052 121.989 119.950 -0.021 0.000 2.051 280 F HA -0.200 4.328 4.527 0.001 0.000 0.296 280 F C 2.008 177.787 175.800 -0.035 0.000 1.122 280 F CA 1.242 59.161 58.000 -0.136 0.000 1.201 280 F CB -0.177 38.671 39.000 -0.253 0.000 0.978 280 F HN -0.129 nan 8.300 nan 0.000 0.472 281 I N 0.338 120.970 120.570 0.102 0.000 2.315 281 I HA -0.301 3.870 4.170 0.001 0.000 0.251 281 I C 1.827 177.896 176.117 -0.080 0.000 1.125 281 I CA 1.361 62.677 61.300 0.027 0.000 1.392 281 I CB -1.307 36.788 38.000 0.159 0.000 1.065 281 I HN 0.279 nan 8.210 nan 0.000 0.424 282 M N -0.080 119.484 119.600 -0.061 0.000 2.530 282 M HA 0.245 4.726 4.480 0.001 0.000 0.231 282 M C 1.249 177.481 176.300 -0.114 0.000 1.180 282 M CA 0.334 55.595 55.300 -0.065 0.000 0.985 282 M CB -0.689 31.897 32.600 -0.022 0.000 1.623 282 M HN 0.433 nan 8.290 nan 0.000 0.475 283 G N 1.010 109.686 108.800 -0.208 0.000 2.134 283 G HA2 -0.189 3.772 3.960 0.001 0.000 0.209 283 G HA3 -0.189 3.772 3.960 0.001 0.000 0.209 283 G C -0.155 174.608 174.900 -0.228 0.000 0.993 283 G CA -0.048 44.908 45.100 -0.241 0.000 0.669 283 G HN 0.453 nan 8.290 nan 0.000 0.519 284 D N 0.813 121.079 120.400 -0.224 0.000 2.522 284 D HA 0.575 5.216 4.640 0.001 0.000 0.218 284 D C 1.566 177.734 176.300 -0.220 0.000 1.149 284 D CA 0.311 54.205 54.000 -0.177 0.000 0.981 284 D CB 0.291 41.023 40.800 -0.113 0.000 1.041 284 D HN 0.010 nan 8.370 nan 0.000 0.518 285 S N 0.944 116.495 115.700 -0.249 0.000 2.387 285 S HA -0.216 4.255 4.470 0.001 0.000 0.230 285 S C 2.018 176.615 174.600 -0.005 0.000 1.035 285 S CA 1.424 59.526 58.200 -0.163 0.000 1.014 285 S CB -0.123 63.003 63.200 -0.124 0.000 0.836 285 S HN 0.672 nan 8.310 nan 0.000 0.466 286 S N 1.659 117.306 115.700 -0.089 0.000 2.440 286 S HA -0.113 4.358 4.470 0.001 0.000 0.238 286 S C 1.916 176.379 174.600 -0.229 0.000 1.010 286 S CA 1.252 59.379 58.200 -0.121 0.000 0.972 286 S CB -0.768 62.372 63.200 -0.100 0.000 0.774 286 S HN 0.476 nan 8.310 nan 0.000 0.501 287 V N -0.452 119.271 119.914 -0.318 0.000 2.626 287 V HA -0.150 3.971 4.120 0.001 0.000 0.252 287 V C 2.678 178.080 176.094 -1.155 0.000 1.067 287 V CA 1.877 63.789 62.300 -0.647 0.000 1.081 287 V CB -1.645 29.722 31.823 -0.761 0.000 0.686 287 V HN 0.583 nan 8.190 nan 0.000 0.468 288 Q N 0.563 119.757 119.800 -1.010 0.000 2.045 288 Q HA -0.306 4.035 4.340 0.001 0.000 0.206 288 Q C 2.050 177.792 176.000 -0.431 0.000 0.991 288 Q CA 2.595 57.824 55.803 -0.956 0.000 0.851 288 Q CB -0.242 28.041 28.738 -0.758 0.000 0.911 288 Q HN 0.665 nan 8.270 nan 0.000 0.418 289 D N -0.436 119.794 120.400 -0.284 0.000 2.219 289 D HA -0.121 4.519 4.640 0.001 0.000 0.205 289 D C 1.917 178.148 176.300 -0.115 0.000 0.970 289 D CA 0.842 54.760 54.000 -0.138 0.000 0.851 289 D CB -0.029 40.718 40.800 -0.089 0.000 0.943 289 D HN 0.399 nan 8.370 nan 0.000 0.488 290 Q N -0.482 119.202 119.800 -0.194 0.000 2.030 290 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 290 Q C 2.120 178.125 176.000 0.008 0.000 0.986 290 Q CA 1.120 56.852 55.803 -0.120 0.000 0.843 290 Q CB -0.215 28.426 28.738 -0.163 0.000 0.904 290 Q HN 0.396 nan 8.270 nan 0.000 0.420 291 W N 1.463 122.715 121.300 -0.079 0.000 2.317 291 W HA -0.188 4.473 4.660 0.001 0.000 0.318 291 W C 2.182 178.666 176.519 -0.059 0.000 1.227 291 W CA 0.908 58.206 57.345 -0.078 0.000 1.269 291 W CB -1.076 28.320 29.460 -0.107 0.000 1.155 291 W HN 0.211 nan 8.180 nan 0.000 0.484 292 K N 0.271 120.781 120.400 0.183 0.000 2.113 292 K HA -0.214 4.107 4.320 0.001 0.000 0.208 292 K C 1.850 178.478 176.600 0.046 0.000 1.047 292 K CA 1.701 58.062 56.287 0.124 0.000 0.928 292 K CB -0.115 32.435 32.500 0.084 0.000 0.716 292 K HN -0.007 nan 8.250 nan 0.000 0.446 293 E N 0.449 120.651 120.200 0.003 0.000 2.046 293 E HA -0.149 4.201 4.350 0.001 0.000 0.190 293 E C 2.034 178.503 176.600 -0.219 0.000 0.982 293 E CA 0.649 57.020 56.400 -0.047 0.000 0.800 293 E CB -0.109 29.583 29.700 -0.014 0.000 0.756 293 E HN 0.195 nan 8.360 nan 0.000 0.449 294 L N 1.418 122.541 121.223 -0.166 0.000 2.127 294 L HA -0.169 4.172 4.340 0.001 0.000 0.211 294 L C 2.527 179.071 176.870 -0.543 0.000 1.089 294 L CA 1.866 56.540 54.840 -0.278 0.000 0.757 294 L CB -1.354 40.682 42.059 -0.038 0.000 0.899 294 L HN 0.113 nan 8.230 nan 0.000 0.434 295 S N -1.939 113.584 115.700 -0.296 0.000 2.522 295 S HA -0.125 4.346 4.470 0.001 0.000 0.227 295 S C 0.625 175.128 174.600 -0.162 0.000 0.986 295 S CA 0.226 58.301 58.200 -0.209 0.000 0.929 295 S CB -0.838 62.391 63.200 0.050 0.000 0.769 295 S HN 0.652 nan 8.310 nan 0.000 0.529 296 H N 1.519 120.643 119.070 0.090 0.000 2.604 296 H HA -0.153 4.404 4.556 0.001 0.000 0.321 296 H C 0.959 176.381 175.328 0.157 0.000 1.132 296 H CA 0.851 56.954 56.048 0.092 0.000 1.129 296 H CB -1.984 27.805 29.762 0.044 0.000 1.526 296 H HN 0.868 nan 8.280 nan 0.000 0.415 297 E N -0.720 119.635 120.200 0.259 0.000 2.358 297 E HA -0.054 4.297 4.350 0.001 0.000 0.195 297 E C 0.431 177.080 176.600 0.081 0.000 1.010 297 E CA 0.564 57.111 56.400 0.246 0.000 0.856 297 E CB 0.455 30.309 29.700 0.258 0.000 0.795 297 E HN 0.470 nan 8.360 nan 0.000 0.504 298 D N 0.000 120.456 120.400 0.093 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.026 54.000 0.043 0.000 0.868 298 D CB 0.000 40.828 40.800 0.047 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683