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 3ian_1_A DATA FIRST_RESID 41 DATA SEQUENCE LDKVLVGYWH NWKSTGKDGY KGGSSADFNL SSTQEGYNVI NVSFMKTPEG DATA SEQUENCE QTLPTFKPYN KTDTEFRAEI SKLNAEGKSV LIALGGADAH IELKKSQESD DATA SEQUENCE FVNEIIRLVD TYGFDGLDID LEQAAIEAAD NQTVIPSALK KVKDHYRKDG DATA SEQUENCE KNFMITMAPE FPYLTSSGKY APYINNLDSY YDFINPQYYN QGGDGFWDSD DATA SEQUENCE LNMWISQSND EKKEDFLYGL TQRLVTGTDG FIKIPASKFV IGLPSNNDAA DATA SEQUENCE ATGYVKDPNA VKNALNRLKA SGNEIKGLMT WSVNWDAGTN SNGEKYNNTF DATA SEQUENCE VNTYAPMLFN NEGHHHHHH 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 176.901 176.870 0.051 0.000 1.165 41 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 41 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 42 D N 4.873 125.326 120.400 0.087 0.000 2.348 42 D HA 0.302 4.939 4.640 -0.005 0.000 0.253 42 D C -0.049 176.324 176.300 0.122 0.000 1.161 42 D CA -0.003 54.097 54.000 0.167 0.000 0.876 42 D CB 1.104 42.012 40.800 0.180 0.000 1.160 42 D HN 0.185 nan 8.370 nan 0.000 0.459 43 K N 1.101 121.594 120.400 0.155 0.000 2.174 43 K HA 0.408 4.726 4.320 -0.005 0.000 0.275 43 K C -0.068 176.620 176.600 0.147 0.000 1.015 43 K CA -0.723 55.630 56.287 0.111 0.000 0.933 43 K CB 1.463 34.048 32.500 0.143 0.000 1.025 43 K HN 0.290 nan 8.250 nan 0.000 0.463 44 V N -0.147 119.761 119.914 -0.011 0.000 2.680 44 V HA 0.595 4.713 4.120 -0.005 0.000 0.309 44 V C -0.887 175.222 176.094 0.025 0.000 1.052 44 V CA -1.215 61.082 62.300 -0.006 0.000 0.908 44 V CB 1.808 33.433 31.823 -0.330 0.000 1.001 44 V HN 0.515 nan 8.190 nan 0.000 0.431 45 L N 5.129 126.482 121.223 0.216 0.000 2.345 45 L HA 0.721 5.059 4.340 -0.005 0.000 0.274 45 L C -0.545 176.537 176.870 0.352 0.000 0.999 45 L CA -0.178 54.794 54.840 0.220 0.000 0.849 45 L CB 1.425 43.606 42.059 0.204 0.000 1.220 45 L HN 0.676 nan 8.230 nan 0.000 0.422 46 V N 3.949 124.032 119.914 0.281 0.000 2.439 46 V HA 0.884 5.002 4.120 -0.005 0.000 0.282 46 V C 0.643 176.864 176.094 0.212 0.000 1.039 46 V CA -0.230 62.204 62.300 0.224 0.000 0.913 46 V CB 1.232 33.146 31.823 0.151 0.000 0.983 46 V HN 0.875 nan 8.190 nan 0.000 0.460 47 G N 2.687 111.474 108.800 -0.021 0.000 2.662 47 G HA2 0.604 4.561 3.960 -0.005 0.000 0.302 47 G HA3 0.604 4.561 3.960 -0.005 0.000 0.302 47 G C -1.641 173.103 174.900 -0.259 0.000 1.389 47 G CA -0.488 44.443 45.100 -0.281 0.000 0.998 47 G HN 0.425 nan 8.290 nan 0.000 0.502 48 Y N 0.199 120.444 120.300 -0.092 0.000 2.319 48 Y HA 0.462 5.009 4.550 -0.004 0.000 0.328 48 Y C -0.067 175.733 175.900 -0.168 0.000 1.133 48 Y CA -0.301 57.777 58.100 -0.036 0.000 1.265 48 Y CB 1.459 40.008 38.460 0.149 0.000 1.218 48 Y HN 0.620 nan 8.280 nan 0.000 0.508 49 W N 4.668 125.879 121.300 -0.148 0.000 2.529 49 W HA 0.404 5.061 4.660 -0.004 0.000 0.321 49 W C -0.862 175.503 176.519 -0.257 0.000 1.047 49 W CA -1.014 56.171 57.345 -0.266 0.000 1.216 49 W CB 0.559 29.921 29.460 -0.163 0.000 1.357 49 W HN 0.554 nan 8.180 nan 0.000 0.489 50 H N 4.729 122.881 119.070 -1.530 0.000 2.878 50 H HA 0.005 4.559 4.556 -0.004 0.000 0.290 50 H C 0.185 174.310 175.328 -2.004 0.000 1.065 50 H CA -0.206 54.698 56.048 -1.907 0.000 1.477 50 H CB 0.727 28.991 29.762 -2.497 0.000 1.484 50 H HN 0.340 nan 8.280 nan 0.000 0.504 51 N N 5.040 123.227 118.700 -0.854 0.000 3.111 51 N HA 0.036 4.773 4.740 -0.005 0.000 0.302 51 N C -1.476 173.868 175.510 -0.276 0.000 1.317 51 N CA -0.408 52.461 53.050 -0.302 0.000 1.151 51 N CB -0.122 38.594 38.487 0.382 0.000 1.456 51 N HN 0.509 nan 8.380 nan 0.000 0.547 52 W N -0.605 120.100 121.300 -0.992 0.000 3.059 52 W HA 0.412 5.070 4.660 -0.004 0.000 0.329 52 W C -1.260 174.543 176.519 -1.193 0.000 1.246 52 W CA -1.224 55.361 57.345 -1.268 0.000 1.190 52 W CB 0.368 29.504 29.460 -0.540 0.000 1.423 52 W HN -0.214 nan 8.180 nan 0.000 0.571 53 K N 2.055 122.086 120.400 -0.616 0.000 2.297 53 K HA 0.374 4.691 4.320 -0.005 0.000 0.286 53 K C 0.336 176.964 176.600 0.046 0.000 1.053 53 K CA -0.324 55.858 56.287 -0.175 0.000 0.940 53 K CB 1.192 33.733 32.500 0.068 0.000 1.019 53 K HN 0.560 nan 8.250 nan 0.000 0.475 54 S N 2.347 118.020 115.700 -0.046 0.000 2.563 54 S HA -0.055 4.412 4.470 -0.005 0.000 0.294 54 S C 1.220 175.870 174.600 0.084 0.000 1.279 54 S CA 0.144 58.368 58.200 0.040 0.000 1.069 54 S CB 0.424 63.571 63.200 -0.089 0.000 0.828 54 S HN 0.757 nan 8.310 nan 0.000 0.497 55 T N 2.232 116.860 114.554 0.124 0.000 3.113 55 T HA 0.404 4.751 4.350 -0.005 0.000 0.256 55 T C 1.069 175.814 174.700 0.076 0.000 1.131 55 T CA 0.368 62.519 62.100 0.085 0.000 1.074 55 T CB -0.912 67.999 68.868 0.072 0.000 0.944 55 T HN 1.640 nan 8.240 nan 0.000 0.516 56 G N 1.808 110.656 108.800 0.079 0.000 2.764 56 G HA2 -0.149 3.809 3.960 -0.005 0.000 0.686 56 G HA3 -0.149 3.809 3.960 -0.005 0.000 0.686 56 G C -0.227 174.740 174.900 0.113 0.000 1.258 56 G CA -0.273 44.875 45.100 0.080 0.000 0.846 56 G HN 0.612 nan 8.290 nan 0.000 0.596 57 K N -0.139 120.344 120.400 0.138 0.000 3.071 57 K HA -0.258 4.059 4.320 -0.005 0.000 0.262 57 K C 1.224 177.945 176.600 0.202 0.000 0.977 57 K CA 1.931 58.316 56.287 0.163 0.000 0.721 57 K CB -0.873 31.688 32.500 0.103 0.000 1.293 57 K HN 0.855 nan 8.250 nan 0.000 0.475 58 D N -1.371 119.211 120.400 0.304 0.000 2.339 58 D HA 0.051 4.688 4.640 -0.005 0.000 0.217 58 D C 0.859 177.472 176.300 0.521 0.000 1.050 58 D CA 0.464 54.685 54.000 0.369 0.000 0.856 58 D CB 0.137 41.163 40.800 0.376 0.000 0.922 58 D HN 0.360 nan 8.370 nan 0.000 0.518 59 G N -0.229 108.891 108.800 0.533 0.000 2.539 59 G HA2 0.124 4.081 3.960 -0.005 0.000 0.258 59 G HA3 0.124 4.081 3.960 -0.005 0.000 0.258 59 G C -0.012 174.944 174.900 0.095 0.000 1.202 59 G CA -0.646 44.572 45.100 0.196 0.000 0.851 59 G HN 0.048 nan 8.290 nan 0.000 0.556 60 Y N -0.104 120.120 120.300 -0.127 0.000 2.403 60 Y HA -0.018 4.529 4.550 -0.005 0.000 0.291 60 Y C 2.194 178.077 175.900 -0.029 0.000 1.143 60 Y CA 1.485 59.546 58.100 -0.064 0.000 1.257 60 Y CB 0.346 38.748 38.460 -0.096 0.000 0.984 60 Y HN 0.397 nan 8.280 nan 0.000 0.550 61 K N -0.879 119.559 120.400 0.064 0.000 2.593 61 K HA 0.305 4.622 4.320 -0.005 0.000 0.208 61 K C 0.871 177.503 176.600 0.054 0.000 1.051 61 K CA 0.458 56.772 56.287 0.045 0.000 1.111 61 K CB 0.394 32.942 32.500 0.080 0.000 0.849 61 K HN 0.300 nan 8.250 nan 0.000 0.479 62 G N 0.876 109.713 108.800 0.061 0.000 2.179 62 G HA2 -0.271 3.687 3.960 -0.005 0.000 0.260 62 G HA3 -0.271 3.687 3.960 -0.005 0.000 0.260 62 G C 0.523 175.517 174.900 0.157 0.000 0.977 62 G CA -0.061 45.092 45.100 0.088 0.000 0.641 62 G HN 0.531 nan 8.290 nan 0.000 0.533 63 G N -0.580 108.358 108.800 0.230 0.000 2.653 63 G HA2 0.544 4.502 3.960 -0.005 0.000 0.265 63 G HA3 0.544 4.502 3.960 -0.005 0.000 0.265 63 G C -0.010 175.187 174.900 0.495 0.000 1.237 63 G CA 0.680 45.993 45.100 0.355 0.000 0.946 63 G HN 0.994 nan 8.290 nan 0.000 0.522 64 S N -0.644 115.332 115.700 0.460 0.000 2.594 64 S HA 0.497 4.964 4.470 -0.005 0.000 0.296 64 S C 0.173 174.698 174.600 -0.124 0.000 1.124 64 S CA -0.629 57.698 58.200 0.213 0.000 1.011 64 S CB 1.592 64.856 63.200 0.107 0.000 1.016 64 S HN 1.031 nan 8.310 nan 0.000 0.485 65 S N 2.372 117.626 115.700 -0.743 0.000 2.579 65 S HA 0.634 5.101 4.470 -0.005 0.000 0.275 65 S C 0.414 174.701 174.600 -0.522 0.000 1.345 65 S CA -0.714 56.783 58.200 -1.171 0.000 1.031 65 S CB 0.581 62.899 63.200 -1.470 0.000 0.892 65 S HN 0.915 nan 8.310 nan 0.000 0.529 66 A N 1.755 124.314 122.820 -0.434 0.000 2.322 66 A HA 0.514 4.831 4.320 -0.005 0.000 0.269 66 A C -0.187 177.178 177.584 -0.365 0.000 1.094 66 A CA -0.739 51.179 52.037 -0.198 0.000 0.807 66 A CB 0.114 19.177 19.000 0.104 0.000 1.047 66 A HN 0.863 nan 8.150 nan 0.000 0.487 67 D N 0.838 121.131 120.400 -0.179 0.000 2.217 67 D HA 0.648 5.285 4.640 -0.005 0.000 0.243 67 D C -0.826 175.493 176.300 0.032 0.000 1.054 67 D CA 0.557 54.429 54.000 -0.213 0.000 0.838 67 D CB 1.289 42.056 40.800 -0.053 0.000 1.162 67 D HN 0.407 nan 8.370 nan 0.000 0.472 68 F N -1.246 118.757 119.950 0.089 0.000 2.719 68 F HA 0.370 4.894 4.527 -0.004 0.000 0.309 68 F C -0.521 175.490 175.800 0.351 0.000 1.138 68 F CA -1.372 56.725 58.000 0.163 0.000 0.943 68 F CB 0.580 39.639 39.000 0.099 0.000 1.304 68 F HN -0.106 nan 8.300 nan 0.000 0.445 69 N N 1.674 120.648 118.700 0.456 0.000 2.416 69 N HA 0.090 4.828 4.740 -0.005 0.000 0.246 69 N C 1.032 176.608 175.510 0.111 0.000 1.260 69 N CA -0.294 52.930 53.050 0.290 0.000 0.897 69 N CB 0.897 39.453 38.487 0.116 0.000 1.110 69 N HN 0.925 nan 8.380 nan 0.000 0.439 70 L N 2.239 123.146 121.223 -0.528 0.000 2.043 70 L HA -0.226 4.112 4.340 -0.005 0.000 0.212 70 L C 1.964 178.546 176.870 -0.480 0.000 1.075 70 L CA 1.956 56.077 54.840 -1.198 0.000 0.752 70 L CB -1.008 40.231 42.059 -1.367 0.000 0.891 70 L HN 0.722 nan 8.230 nan 0.000 0.432 71 S N -2.696 112.820 115.700 -0.307 0.000 2.555 71 S HA -0.010 4.457 4.470 -0.005 0.000 0.230 71 S C 1.585 176.129 174.600 -0.094 0.000 0.978 71 S CA 0.796 58.879 58.200 -0.194 0.000 0.934 71 S CB -0.486 62.609 63.200 -0.176 0.000 0.766 71 S HN 0.456 nan 8.310 nan 0.000 0.533 72 S N 1.324 117.011 115.700 -0.021 0.000 2.556 72 S HA 0.175 4.642 4.470 -0.005 0.000 0.216 72 S C 0.428 174.935 174.600 -0.154 0.000 0.970 72 S CA -0.231 57.944 58.200 -0.041 0.000 0.912 72 S CB -0.073 63.139 63.200 0.020 0.000 0.790 72 S HN 0.566 nan 8.310 nan 0.000 0.504 73 T N 3.768 118.317 114.554 -0.008 0.000 2.946 73 T HA 0.019 4.366 4.350 -0.005 0.000 0.312 73 T C 0.317 175.014 174.700 -0.005 0.000 1.066 73 T CA 0.207 62.333 62.100 0.042 0.000 1.138 73 T CB 0.203 69.146 68.868 0.126 0.000 1.014 73 T HN 0.305 nan 8.240 nan 0.000 0.544 74 Q N 2.586 122.409 119.800 0.040 0.000 2.333 74 Q HA 0.039 4.376 4.340 -0.005 0.000 0.299 74 Q C 0.628 176.728 176.000 0.168 0.000 1.067 74 Q CA 0.410 56.275 55.803 0.103 0.000 0.943 74 Q CB 0.309 29.178 28.738 0.219 0.000 1.233 74 Q HN 0.430 nan 8.270 nan 0.000 0.401 75 E N 0.635 120.876 120.200 0.069 0.000 2.422 75 E HA 0.193 4.541 4.350 -0.005 0.000 0.260 75 E C 1.001 177.631 176.600 0.050 0.000 1.108 75 E CA 0.973 57.409 56.400 0.060 0.000 0.943 75 E CB 0.672 30.382 29.700 0.016 0.000 0.961 75 E HN 0.815 nan 8.360 nan 0.000 0.443 76 G N 1.376 110.217 108.800 0.068 0.000 2.604 76 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.205 76 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.205 76 G C -0.331 174.646 174.900 0.129 0.000 1.186 76 G CA -0.232 44.913 45.100 0.075 0.000 0.753 76 G HN 0.385 nan 8.290 nan 0.000 0.526 77 Y N 2.994 123.433 120.300 0.231 0.000 2.544 77 Y HA 0.335 4.882 4.550 -0.005 0.000 0.330 77 Y C 1.607 177.627 175.900 0.200 0.000 1.136 77 Y CA 0.591 58.826 58.100 0.224 0.000 1.417 77 Y CB 0.692 39.252 38.460 0.167 0.000 1.229 77 Y HN 0.497 nan 8.280 nan 0.000 0.532 78 N N 0.137 119.065 118.700 0.380 0.000 2.184 78 N HA 0.093 4.831 4.740 -0.005 0.000 0.206 78 N C -1.048 174.664 175.510 0.338 0.000 1.151 78 N CA 0.200 53.446 53.050 0.327 0.000 0.878 78 N CB 0.435 39.117 38.487 0.326 0.000 1.014 78 N HN 0.232 nan 8.380 nan 0.000 0.512 79 V N 1.626 121.707 119.914 0.278 0.000 2.525 79 V HA 0.484 4.602 4.120 -0.005 0.000 0.299 79 V C -0.688 175.474 176.094 0.114 0.000 1.034 79 V CA -0.722 61.695 62.300 0.195 0.000 0.863 79 V CB 1.853 33.784 31.823 0.179 0.000 0.999 79 V HN 0.021 nan 8.190 nan 0.000 0.423 80 I N 4.361 124.965 120.570 0.057 0.000 2.418 80 I HA 0.493 4.660 4.170 -0.005 0.000 0.287 80 I C -0.656 175.432 176.117 -0.048 0.000 1.008 80 I CA -0.517 60.772 61.300 -0.019 0.000 1.104 80 I CB 1.962 39.956 38.000 -0.010 0.000 1.264 80 I HN 0.487 nan 8.210 nan 0.000 0.438 81 N N 5.941 124.549 118.700 -0.152 0.000 2.501 81 N HA 0.278 5.016 4.740 -0.005 0.000 0.245 81 N C -0.547 174.980 175.510 0.030 0.000 0.974 81 N CA -0.406 52.538 53.050 -0.176 0.000 0.941 81 N CB 1.930 40.050 38.487 -0.612 0.000 1.122 81 N HN 0.209 nan 8.380 nan 0.000 0.507 82 V N 1.770 121.751 119.914 0.112 0.000 2.479 82 V HA 0.112 4.230 4.120 -0.005 0.000 0.281 82 V C 0.327 176.482 176.094 0.102 0.000 1.031 82 V CA 0.201 62.662 62.300 0.267 0.000 1.038 82 V CB 0.235 32.250 31.823 0.319 0.000 0.981 82 V HN 0.550 nan 8.190 nan 0.000 0.478 83 S N 6.116 121.845 115.700 0.048 0.000 2.596 83 S HA 0.783 5.250 4.470 -0.005 0.000 0.318 83 S C -0.824 173.741 174.600 -0.058 0.000 1.097 83 S CA -0.345 57.568 58.200 -0.479 0.000 1.080 83 S CB 0.615 63.240 63.200 -0.959 0.000 0.991 83 S HN 0.476 nan 8.310 nan 0.000 0.471 84 F N 1.105 121.322 119.950 0.445 0.000 2.626 84 F HA 0.491 5.016 4.527 -0.004 0.000 0.311 84 F C -0.036 175.962 175.800 0.330 0.000 1.088 84 F CA -1.150 57.044 58.000 0.324 0.000 0.949 84 F CB 1.634 40.773 39.000 0.233 0.000 1.322 84 F HN 0.355 nan 8.300 nan 0.000 0.461 85 M N 3.822 123.695 119.600 0.455 0.000 2.146 85 M HA 0.367 4.844 4.480 -0.005 0.000 0.352 85 M C -1.036 175.450 176.300 0.310 0.000 1.343 85 M CA 0.164 55.689 55.300 0.375 0.000 1.115 85 M CB 0.179 32.940 32.600 0.268 0.000 1.657 85 M HN 0.771 nan 8.290 nan 0.000 0.471 86 K N 2.399 122.959 120.400 0.265 0.000 2.578 86 K HA 0.500 4.818 4.320 -0.005 0.000 0.287 86 K C -1.471 175.223 176.600 0.156 0.000 1.010 86 K CA -1.027 55.364 56.287 0.174 0.000 0.889 86 K CB 1.296 33.878 32.500 0.137 0.000 1.514 86 K HN 0.406 nan 8.250 nan 0.000 0.424 87 T N 3.313 117.941 114.554 0.123 0.000 2.729 87 T HA 0.299 4.646 4.350 -0.005 0.000 0.296 87 T C -2.446 172.312 174.700 0.097 0.000 0.928 87 T CA -1.128 61.035 62.100 0.106 0.000 1.045 87 T CB 0.701 69.620 68.868 0.084 0.000 0.902 87 T HN 0.356 nan 8.240 nan 0.000 0.500 88 P HA 0.364 nan 4.420 nan 0.000 0.274 88 P C 0.152 177.453 177.300 0.001 0.000 1.231 88 P CA -0.345 62.785 63.100 0.050 0.000 0.790 88 P CB 0.213 31.941 31.700 0.046 0.000 0.951 89 E N 0.962 121.149 120.200 -0.022 0.000 2.765 89 E HA 0.256 4.603 4.350 -0.005 0.000 0.256 89 E C 1.376 177.943 176.600 -0.054 0.000 0.935 89 E CA 0.477 56.833 56.400 -0.075 0.000 0.954 89 E CB -1.589 28.078 29.700 -0.055 0.000 0.908 89 E HN 0.923 nan 8.360 nan 0.000 0.500 90 G N 1.971 110.726 108.800 -0.075 0.000 2.168 90 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.257 90 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.257 90 G C 0.400 175.285 174.900 -0.026 0.000 0.997 90 G CA 0.947 46.019 45.100 -0.048 0.000 0.708 90 G HN 0.838 nan 8.290 nan 0.000 0.520 91 Q N -1.992 117.796 119.800 -0.020 0.000 2.572 91 Q HA 0.730 5.067 4.340 -0.005 0.000 0.284 91 Q C 1.146 177.146 176.000 -0.001 0.000 1.091 91 Q CA -0.173 55.631 55.803 0.002 0.000 0.840 91 Q CB 1.538 30.291 28.738 0.024 0.000 1.433 91 Q HN 0.434 nan 8.270 nan 0.000 0.471 92 T N -2.810 111.753 114.554 0.015 0.000 3.087 92 T HA 0.323 4.670 4.350 -0.005 0.000 0.283 92 T C -0.379 174.335 174.700 0.023 0.000 0.956 92 T CA -0.139 61.967 62.100 0.010 0.000 0.894 92 T CB 0.353 69.223 68.868 0.003 0.000 1.160 92 T HN 0.202 nan 8.240 nan 0.000 0.532 93 L N 2.750 124.005 121.223 0.053 0.000 2.346 93 L HA 0.689 5.026 4.340 -0.005 0.000 0.276 93 L C -2.832 174.112 176.870 0.124 0.000 1.006 93 L CA -2.331 52.561 54.840 0.087 0.000 0.817 93 L CB 1.781 43.914 42.059 0.123 0.000 1.272 93 L HN -0.184 nan 8.230 nan 0.000 0.421 94 P HA 0.254 nan 4.420 nan 0.000 0.266 94 P C -0.898 176.561 177.300 0.265 0.000 1.195 94 P CA 0.046 63.269 63.100 0.205 0.000 0.768 94 P CB 0.813 32.659 31.700 0.243 0.000 0.838 95 T N 1.700 116.405 114.554 0.251 0.000 2.731 95 T HA 0.708 5.056 4.350 -0.005 0.000 0.300 95 T C -2.252 172.654 174.700 0.343 0.000 1.283 95 T CA -0.534 61.734 62.100 0.280 0.000 1.005 95 T CB 0.507 69.504 68.868 0.214 0.000 1.420 95 T HN 0.163 nan 8.240 nan 0.000 0.503 96 F N 1.537 121.603 119.950 0.193 0.000 2.596 96 F HA 0.780 5.304 4.527 -0.005 0.000 0.311 96 F C -1.332 174.557 175.800 0.148 0.000 1.116 96 F CA -0.607 57.491 58.000 0.164 0.000 0.957 96 F CB 1.549 40.645 39.000 0.160 0.000 1.250 96 F HN 0.595 nan 8.300 nan 0.000 0.444 97 K N 6.933 126.706 120.400 -1.045 0.000 2.501 97 K HA 0.552 4.869 4.320 -0.005 0.000 0.252 97 K C -2.973 172.849 176.600 -1.296 0.000 0.934 97 K CA -2.238 53.475 56.287 -0.956 0.000 0.797 97 K CB 2.361 34.685 32.500 -0.292 0.000 1.270 97 K HN 0.288 nan 8.250 nan 0.000 0.431 98 P HA -0.015 nan 4.420 nan 0.000 0.268 98 P C -0.365 176.753 177.300 -0.303 0.000 1.204 98 P CA 0.076 62.696 63.100 -0.799 0.000 0.768 98 P CB 0.128 31.240 31.700 -0.981 0.000 0.842 99 Y N 3.200 123.396 120.300 -0.172 0.000 2.457 99 Y HA -0.037 4.510 4.550 -0.004 0.000 0.292 99 Y C 1.073 176.970 175.900 -0.006 0.000 1.125 99 Y CA 1.214 59.277 58.100 -0.060 0.000 1.254 99 Y CB -0.541 37.926 38.460 0.011 0.000 1.012 99 Y HN 0.249 nan 8.280 nan 0.000 0.555 100 N N -1.049 117.230 118.700 -0.702 0.000 2.159 100 N HA 0.162 4.900 4.740 -0.005 0.000 0.217 100 N C -0.765 174.608 175.510 -0.229 0.000 1.223 100 N CA -0.091 52.572 53.050 -0.645 0.000 0.896 100 N CB 0.518 38.455 38.487 -0.917 0.000 1.064 100 N HN 0.094 nan 8.380 nan 0.000 0.518 101 K N 0.565 120.887 120.400 -0.131 0.000 2.508 101 K HA 0.310 4.627 4.320 -0.005 0.000 0.260 101 K C -0.359 176.254 176.600 0.023 0.000 0.949 101 K CA -0.362 55.926 56.287 0.003 0.000 0.834 101 K CB 1.935 34.525 32.500 0.149 0.000 1.365 101 K HN 0.197 nan 8.250 nan 0.000 0.437 102 T N -1.632 112.960 114.554 0.063 0.000 2.813 102 T HA 0.095 4.442 4.350 -0.005 0.000 0.297 102 T C 0.804 175.607 174.700 0.173 0.000 1.036 102 T CA -0.089 62.062 62.100 0.085 0.000 1.044 102 T CB 0.489 69.396 68.868 0.065 0.000 0.993 102 T HN 0.341 nan 8.240 nan 0.000 0.535 103 D N 1.043 121.558 120.400 0.191 0.000 2.123 103 D HA -0.073 4.564 4.640 -0.005 0.000 0.196 103 D C 2.266 178.700 176.300 0.223 0.000 0.992 103 D CA 1.626 55.804 54.000 0.298 0.000 0.833 103 D CB -0.817 40.054 40.800 0.118 0.000 0.954 103 D HN 0.726 nan 8.370 nan 0.000 0.455 104 T N 0.846 115.471 114.554 0.118 0.000 2.720 104 T HA -0.140 4.207 4.350 -0.005 0.000 0.268 104 T C 1.806 176.560 174.700 0.090 0.000 1.037 104 T CA 1.235 63.380 62.100 0.076 0.000 1.144 104 T CB -0.184 68.710 68.868 0.042 0.000 0.864 104 T HN 0.298 nan 8.240 nan 0.000 0.444 105 E N -0.007 120.261 120.200 0.113 0.000 2.047 105 E HA -0.066 4.281 4.350 -0.005 0.000 0.191 105 E C 1.854 178.530 176.600 0.128 0.000 0.987 105 E CA 0.878 57.336 56.400 0.097 0.000 0.799 105 E CB -0.226 29.532 29.700 0.096 0.000 0.752 105 E HN 0.398 nan 8.360 nan 0.000 0.449 106 F N 1.692 121.674 119.950 0.055 0.000 2.146 106 F HA -0.108 4.416 4.527 -0.004 0.000 0.298 106 F C 2.450 178.269 175.800 0.032 0.000 1.096 106 F CA 1.362 59.391 58.000 0.048 0.000 1.275 106 F CB 0.006 39.081 39.000 0.126 0.000 1.008 106 F HN -0.195 nan 8.300 nan 0.000 0.480 107 R N 0.368 120.979 120.500 0.185 0.000 2.091 107 R HA -0.190 4.147 4.340 -0.005 0.000 0.238 107 R C 2.232 178.474 176.300 -0.096 0.000 1.136 107 R CA 1.478 57.590 56.100 0.020 0.000 0.959 107 R CB -0.623 29.700 30.300 0.038 0.000 0.856 107 R HN 0.328 nan 8.270 nan 0.000 0.437 108 A N 1.040 123.820 122.820 -0.066 0.000 1.930 108 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 108 A C 1.910 179.403 177.584 -0.153 0.000 1.175 108 A CA 1.460 53.444 52.037 -0.088 0.000 0.627 108 A CB -0.375 18.596 19.000 -0.049 0.000 0.815 108 A HN 0.520 nan 8.150 nan 0.000 0.443 109 E N -0.240 119.830 120.200 -0.215 0.000 2.051 109 E HA -0.178 4.170 4.350 -0.005 0.000 0.192 109 E C 1.899 178.286 176.600 -0.355 0.000 0.991 109 E CA 1.377 57.596 56.400 -0.302 0.000 0.799 109 E CB -0.326 29.117 29.700 -0.428 0.000 0.748 109 E HN 0.708 nan 8.360 nan 0.000 0.449 110 I N 0.991 121.295 120.570 -0.443 0.000 2.286 110 I HA -0.239 3.929 4.170 -0.005 0.000 0.248 110 I C 2.397 178.346 176.117 -0.281 0.000 1.115 110 I CA 0.732 61.796 61.300 -0.393 0.000 1.392 110 I CB -0.165 37.562 38.000 -0.454 0.000 1.065 110 I HN -0.015 nan 8.210 nan 0.000 0.418 111 S N 0.460 116.026 115.700 -0.224 0.000 2.382 111 S HA -0.218 4.249 4.470 -0.005 0.000 0.228 111 S C 1.986 176.487 174.600 -0.165 0.000 1.027 111 S CA 1.347 59.438 58.200 -0.182 0.000 0.991 111 S CB -0.206 62.918 63.200 -0.127 0.000 0.823 111 S HN 0.376 nan 8.310 nan 0.000 0.469 112 K N 1.226 121.534 120.400 -0.154 0.000 2.026 112 K HA -0.020 4.297 4.320 -0.005 0.000 0.208 112 K C 2.012 178.535 176.600 -0.130 0.000 1.048 112 K CA 1.075 57.287 56.287 -0.124 0.000 0.929 112 K CB -0.285 32.144 32.500 -0.119 0.000 0.713 112 K HN 0.256 nan 8.250 nan 0.000 0.439 113 L N 0.988 122.111 121.223 -0.166 0.000 2.042 113 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 113 L C 2.115 178.894 176.870 -0.151 0.000 1.076 113 L CA 1.745 56.497 54.840 -0.147 0.000 0.749 113 L CB -0.621 41.334 42.059 -0.173 0.000 0.893 113 L HN 0.366 nan 8.230 nan 0.000 0.432 114 N N -0.238 118.307 118.700 -0.258 0.000 2.084 114 N HA -0.192 4.546 4.740 -0.005 0.000 0.190 114 N C 1.929 177.364 175.510 -0.124 0.000 1.030 114 N CA 1.064 53.837 53.050 -0.462 0.000 0.849 114 N CB -0.190 37.819 38.487 -0.797 0.000 1.012 114 N HN 0.329 nan 8.380 nan 0.000 0.423 115 A N 1.487 124.273 122.820 -0.057 0.000 1.972 115 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 115 A C 1.762 179.363 177.584 0.027 0.000 1.169 115 A CA 1.327 53.400 52.037 0.060 0.000 0.635 115 A CB -0.346 18.653 19.000 -0.002 0.000 0.810 115 A HN 0.324 nan 8.150 nan 0.000 0.446 116 E N -1.504 118.683 120.200 -0.022 0.000 2.516 116 E HA 0.212 4.560 4.350 -0.005 0.000 0.199 116 E C 1.064 177.650 176.600 -0.023 0.000 1.069 116 E CA 0.291 56.669 56.400 -0.036 0.000 0.876 116 E CB -0.173 29.499 29.700 -0.046 0.000 0.843 116 E HN 0.776 nan 8.360 nan 0.000 0.530 117 G N 1.679 110.496 108.800 0.029 0.000 2.131 117 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.223 117 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.223 117 G C -0.150 174.822 174.900 0.120 0.000 0.990 117 G CA -0.149 44.997 45.100 0.077 0.000 0.671 117 G HN 0.141 nan 8.290 nan 0.000 0.521 118 K N 0.788 121.243 120.400 0.093 0.000 2.182 118 K HA 0.665 4.983 4.320 -0.005 0.000 0.262 118 K C 0.051 176.748 176.600 0.160 0.000 0.957 118 K CA -0.484 55.883 56.287 0.133 0.000 0.842 118 K CB 1.741 34.287 32.500 0.076 0.000 1.099 118 K HN 0.093 nan 8.250 nan 0.000 0.438 119 S N 1.207 117.084 115.700 0.296 0.000 2.554 119 S HA 0.385 4.852 4.470 -0.005 0.000 0.278 119 S C -0.561 174.137 174.600 0.165 0.000 1.242 119 S CA -0.845 57.546 58.200 0.318 0.000 1.051 119 S CB 1.028 64.490 63.200 0.438 0.000 0.986 119 S HN 0.274 nan 8.310 nan 0.000 0.502 120 V N 4.559 124.548 119.914 0.126 0.000 2.443 120 V HA 0.435 4.553 4.120 -0.005 0.000 0.293 120 V C -0.380 175.830 176.094 0.194 0.000 1.021 120 V CA -0.614 61.751 62.300 0.107 0.000 0.848 120 V CB 0.966 32.803 31.823 0.024 0.000 0.998 120 V HN 0.707 nan 8.190 nan 0.000 0.424 121 L N 4.484 125.763 121.223 0.094 0.000 2.352 121 L HA 0.657 4.994 4.340 -0.005 0.000 0.269 121 L C -0.473 176.278 176.870 -0.198 0.000 1.034 121 L CA -0.888 53.934 54.840 -0.029 0.000 0.806 121 L CB 1.919 43.907 42.059 -0.118 0.000 1.244 121 L HN 0.484 nan 8.230 nan 0.000 0.447 122 I N 1.476 121.709 120.570 -0.561 0.000 2.336 122 I HA 0.484 4.652 4.170 -0.005 0.000 0.292 122 I C -0.010 175.971 176.117 -0.227 0.000 0.991 122 I CA -0.242 60.611 61.300 -0.745 0.000 1.227 122 I CB 1.317 38.521 38.000 -1.326 0.000 1.366 122 I HN 0.601 nan 8.210 nan 0.000 0.466 123 A N 7.703 130.509 122.820 -0.023 0.000 2.260 123 A HA 0.548 4.865 4.320 -0.005 0.000 0.308 123 A C -0.879 176.918 177.584 0.355 0.000 1.254 123 A CA -0.559 51.628 52.037 0.250 0.000 0.874 123 A CB 0.265 19.571 19.000 0.511 0.000 1.153 123 A HN 0.752 nan 8.150 nan 0.000 0.527 124 L N 4.098 125.486 121.223 0.274 0.000 2.265 124 L HA 0.674 5.011 4.340 -0.005 0.000 0.288 124 L C 0.761 177.736 176.870 0.175 0.000 1.058 124 L CA 1.819 56.805 54.840 0.244 0.000 0.809 124 L CB 0.299 42.491 42.059 0.222 0.000 1.179 124 L HN 1.467 nan 8.230 nan 0.000 0.429 125 G N 2.808 111.659 108.800 0.086 0.000 2.637 125 G HA2 0.393 4.350 3.960 -0.005 0.000 0.211 125 G HA3 0.393 4.350 3.960 -0.005 0.000 0.211 125 G C 0.371 174.877 174.900 -0.656 0.000 1.213 125 G CA -0.218 44.776 45.100 -0.177 0.000 1.207 125 G HN 2.008 nan 8.290 nan 0.000 0.559 126 G N -0.573 107.635 108.800 -0.986 0.000 2.828 126 G HA2 0.410 4.367 3.960 -0.005 0.000 0.463 126 G HA3 0.410 4.367 3.960 -0.005 0.000 0.463 126 G C 0.521 174.982 174.900 -0.732 0.000 1.394 126 G CA 1.073 45.277 45.100 -1.493 0.000 0.862 126 G HN 2.511 nan 8.290 nan 0.000 0.540 127 A N -0.031 122.438 122.820 -0.585 0.000 2.425 127 A HA 0.539 4.856 4.320 -0.005 0.000 0.249 127 A C 1.081 178.453 177.584 -0.354 0.000 1.084 127 A CA 1.214 53.023 52.037 -0.380 0.000 0.781 127 A CB 0.005 18.829 19.000 -0.295 0.000 1.019 127 A HN 1.822 nan 8.150 nan 0.000 0.490 128 D N 0.127 120.318 120.400 -0.349 0.000 2.723 128 D HA -0.215 4.423 4.640 -0.005 0.000 0.236 128 D C 0.906 176.926 176.300 -0.466 0.000 1.138 128 D CA 1.261 54.994 54.000 -0.445 0.000 0.676 128 D CB -1.398 39.227 40.800 -0.291 0.000 1.069 128 D HN 0.846 nan 8.370 nan 0.000 0.430 129 A N -0.829 121.758 122.820 -0.388 0.000 2.132 129 A HA 0.048 4.365 4.320 -0.005 0.000 0.213 129 A C 0.923 178.455 177.584 -0.087 0.000 1.154 129 A CA 1.105 53.019 52.037 -0.204 0.000 0.753 129 A CB -0.329 18.551 19.000 -0.200 0.000 0.826 129 A HN 0.567 nan 8.150 nan 0.000 0.469 130 H N -1.315 117.709 119.070 -0.077 0.000 2.741 130 H HA -0.131 4.422 4.556 -0.005 0.000 0.305 130 H C -0.499 174.795 175.328 -0.057 0.000 1.169 130 H CA 0.386 56.398 56.048 -0.060 0.000 1.144 130 H CB -1.550 28.184 29.762 -0.046 0.000 1.397 130 H HN 0.340 nan 8.280 nan 0.000 0.409 131 I N 1.747 122.309 120.570 -0.012 0.000 2.406 131 I HA 0.055 4.222 4.170 -0.005 0.000 0.293 131 I C 0.645 176.728 176.117 -0.057 0.000 1.101 131 I CA 0.661 61.936 61.300 -0.041 0.000 1.334 131 I CB 0.295 38.254 38.000 -0.069 0.000 1.421 131 I HN 0.384 nan 8.210 nan 0.000 0.513 132 E N 6.723 126.887 120.200 -0.060 0.000 3.386 132 E HA 0.318 4.666 4.350 -0.005 0.000 0.236 132 E C -0.831 175.714 176.600 -0.091 0.000 1.227 132 E CA -0.347 56.016 56.400 -0.062 0.000 0.970 132 E CB 1.236 30.919 29.700 -0.029 0.000 1.343 132 E HN 0.462 nan 8.360 nan 0.000 0.397 133 L N 2.609 123.747 121.223 -0.143 0.000 2.313 133 L HA 0.220 4.558 4.340 -0.005 0.000 0.282 133 L C 0.449 177.249 176.870 -0.117 0.000 1.092 133 L CA -0.152 54.578 54.840 -0.184 0.000 0.831 133 L CB 0.296 42.154 42.059 -0.335 0.000 1.159 133 L HN 0.057 nan 8.230 nan 0.000 0.442 134 K N 3.003 123.351 120.400 -0.085 0.000 2.118 134 K HA 0.170 4.487 4.320 -0.005 0.000 0.267 134 K C 0.634 177.205 176.600 -0.048 0.000 0.991 134 K CA -0.553 55.700 56.287 -0.057 0.000 0.916 134 K CB 1.548 34.025 32.500 -0.039 0.000 1.041 134 K HN 0.330 nan 8.250 nan 0.000 0.455 135 K N 0.840 121.217 120.400 -0.039 0.000 2.113 135 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 135 K C 1.792 178.385 176.600 -0.012 0.000 1.047 135 K CA 2.077 58.348 56.287 -0.026 0.000 0.928 135 K CB -0.049 32.435 32.500 -0.026 0.000 0.716 135 K HN 0.681 nan 8.250 nan 0.000 0.446 136 S N 0.033 115.726 115.700 -0.012 0.000 2.474 136 S HA -0.167 4.300 4.470 -0.005 0.000 0.235 136 S C 1.531 176.136 174.600 0.008 0.000 0.997 136 S CA 0.873 59.071 58.200 -0.003 0.000 0.949 136 S CB -0.125 63.072 63.200 -0.005 0.000 0.766 136 S HN 0.358 nan 8.310 nan 0.000 0.517 137 Q N 0.361 120.165 119.800 0.007 0.000 2.360 137 Q HA 0.211 4.548 4.340 -0.005 0.000 0.202 137 Q C 1.770 177.814 176.000 0.074 0.000 0.915 137 Q CA 0.159 55.978 55.803 0.028 0.000 0.943 137 Q CB 0.080 28.817 28.738 -0.001 0.000 1.064 137 Q HN 0.784 nan 8.270 nan 0.000 0.511 138 E N 0.629 120.868 120.200 0.066 0.000 2.051 138 E HA -0.215 4.133 4.350 -0.005 0.000 0.192 138 E C 1.959 178.637 176.600 0.130 0.000 0.991 138 E CA 1.438 57.907 56.400 0.116 0.000 0.799 138 E CB 0.017 29.758 29.700 0.068 0.000 0.748 138 E HN 0.175 nan 8.360 nan 0.000 0.449 139 S N 0.145 115.886 115.700 0.069 0.000 2.368 139 S HA -0.184 4.284 4.470 -0.005 0.000 0.225 139 S C 1.526 176.156 174.600 0.050 0.000 1.030 139 S CA 1.705 59.928 58.200 0.039 0.000 0.999 139 S CB -0.427 62.784 63.200 0.018 0.000 0.844 139 S HN 0.319 nan 8.310 nan 0.000 0.459 140 D N 0.224 120.670 120.400 0.078 0.000 2.144 140 D HA -0.052 4.585 4.640 -0.005 0.000 0.199 140 D C 1.518 177.909 176.300 0.152 0.000 0.984 140 D CA 0.817 54.871 54.000 0.091 0.000 0.834 140 D CB -0.492 40.362 40.800 0.090 0.000 0.955 140 D HN 0.466 nan 8.370 nan 0.000 0.465 141 F N 1.450 121.410 119.950 0.017 0.000 2.102 141 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 141 F C 2.198 178.012 175.800 0.022 0.000 1.105 141 F CA 0.783 58.801 58.000 0.031 0.000 1.239 141 F CB -0.575 38.444 39.000 0.031 0.000 0.991 141 F HN -0.217 nan 8.300 nan 0.000 0.474 142 V N 0.984 120.864 119.914 -0.057 0.000 2.287 142 V HA -0.366 3.751 4.120 -0.005 0.000 0.248 142 V C 2.254 178.238 176.094 -0.184 0.000 1.053 142 V CA 2.268 64.455 62.300 -0.188 0.000 1.027 142 V CB -0.872 30.886 31.823 -0.109 0.000 0.646 142 V HN 0.346 nan 8.190 nan 0.000 0.447 143 N N -0.169 118.471 118.700 -0.100 0.000 2.188 143 N HA -0.161 4.576 4.740 -0.005 0.000 0.184 143 N C 1.886 177.370 175.510 -0.043 0.000 1.018 143 N CA 1.388 54.387 53.050 -0.085 0.000 0.858 143 N CB -0.316 38.148 38.487 -0.037 0.000 0.989 143 N HN 0.573 nan 8.380 nan 0.000 0.426 144 E N 1.023 121.217 120.200 -0.009 0.000 2.072 144 E HA 0.021 4.368 4.350 -0.005 0.000 0.191 144 E C 1.914 178.534 176.600 0.034 0.000 0.985 144 E CA 0.725 57.156 56.400 0.051 0.000 0.801 144 E CB -0.278 29.494 29.700 0.121 0.000 0.750 144 E HN 0.332 nan 8.360 nan 0.000 0.452 145 I N 0.256 120.762 120.570 -0.107 0.000 2.179 145 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 145 I C 2.296 178.437 176.117 0.040 0.000 1.088 145 I CA 1.063 62.315 61.300 -0.080 0.000 1.357 145 I CB -0.290 37.549 38.000 -0.269 0.000 1.051 145 I HN 0.158 nan 8.210 nan 0.000 0.409 146 I N 0.233 120.785 120.570 -0.030 0.000 2.208 146 I HA -0.328 3.839 4.170 -0.005 0.000 0.245 146 I C 2.817 179.017 176.117 0.139 0.000 1.097 146 I CA 1.360 62.691 61.300 0.051 0.000 1.363 146 I CB -0.442 37.434 38.000 -0.207 0.000 1.051 146 I HN 0.214 nan 8.210 nan 0.000 0.413 147 R N 1.206 121.762 120.500 0.092 0.000 2.073 147 R HA -0.170 4.167 4.340 -0.005 0.000 0.234 147 R C 2.384 178.797 176.300 0.188 0.000 1.134 147 R CA 1.494 57.662 56.100 0.113 0.000 0.952 147 R CB -0.227 30.129 30.300 0.093 0.000 0.850 147 R HN 0.319 nan 8.270 nan 0.000 0.433 148 L N 0.161 121.561 121.223 0.296 0.000 2.012 148 L HA -0.191 4.147 4.340 -0.005 0.000 0.210 148 L C 2.501 179.721 176.870 0.584 0.000 1.073 148 L CA 1.127 56.293 54.840 0.543 0.000 0.748 148 L CB -0.456 41.945 42.059 0.570 0.000 0.891 148 L HN 0.106 nan 8.230 nan 0.000 0.431 149 V N -0.118 120.069 119.914 0.454 0.000 2.295 149 V HA -0.295 3.822 4.120 -0.005 0.000 0.246 149 V C 2.013 178.256 176.094 0.248 0.000 1.049 149 V CA 2.023 64.564 62.300 0.400 0.000 1.024 149 V CB -0.485 31.513 31.823 0.293 0.000 0.648 149 V HN 0.439 nan 8.190 nan 0.000 0.447 150 D N -0.661 119.875 120.400 0.226 0.000 2.194 150 D HA -0.079 4.558 4.640 -0.005 0.000 0.204 150 D C 2.267 178.592 176.300 0.042 0.000 0.964 150 D CA 1.373 55.463 54.000 0.150 0.000 0.846 150 D CB -0.254 40.645 40.800 0.165 0.000 0.962 150 D HN 0.387 nan 8.370 nan 0.000 0.490 151 T N -0.354 114.186 114.554 -0.025 0.000 2.812 151 T HA -0.104 4.243 4.350 -0.005 0.000 0.264 151 T C 1.352 175.858 174.700 -0.323 0.000 1.042 151 T CA 0.981 62.925 62.100 -0.260 0.000 1.140 151 T CB -0.132 68.420 68.868 -0.528 0.000 0.870 151 T HN 0.191 nan 8.240 nan 0.000 0.445 152 Y N -0.049 120.277 120.300 0.043 0.000 2.498 152 Y HA 0.438 4.986 4.550 -0.005 0.000 0.259 152 Y C 1.937 177.667 175.900 -0.283 0.000 1.086 152 Y CA -0.227 57.805 58.100 -0.113 0.000 1.287 152 Y CB 0.203 38.525 38.460 -0.231 0.000 1.146 152 Y HN 0.306 nan 8.280 nan 0.000 0.523 153 G N -0.194 108.570 108.800 -0.060 0.000 2.131 153 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.223 153 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.223 153 G C -0.180 174.681 174.900 -0.064 0.000 0.990 153 G CA -0.590 44.466 45.100 -0.073 0.000 0.671 153 G HN 0.077 nan 8.290 nan 0.000 0.521 154 F N 1.334 121.347 119.950 0.105 0.000 2.629 154 F HA 0.208 4.732 4.527 -0.004 0.000 0.369 154 F C 1.481 177.303 175.800 0.036 0.000 1.125 154 F CA 0.491 58.526 58.000 0.057 0.000 1.330 154 F CB 0.570 39.622 39.000 0.087 0.000 1.071 154 F HN 0.077 nan 8.300 nan 0.000 0.595 155 D N 1.269 121.803 120.400 0.223 0.000 2.339 155 D HA 0.255 4.892 4.640 -0.005 0.000 0.217 155 D C 1.042 177.294 176.300 -0.080 0.000 1.050 155 D CA 0.666 54.731 54.000 0.108 0.000 0.856 155 D CB 0.546 41.453 40.800 0.179 0.000 0.922 155 D HN 0.669 nan 8.370 nan 0.000 0.518 156 G N 0.301 108.993 108.800 -0.179 0.000 2.317 156 G HA2 0.361 4.318 3.960 -0.005 0.000 0.293 156 G HA3 0.361 4.318 3.960 -0.005 0.000 0.293 156 G C -2.258 172.354 174.900 -0.479 0.000 1.287 156 G CA -0.881 43.775 45.100 -0.740 0.000 0.850 156 G HN 0.104 nan 8.290 nan 0.000 0.515 157 L N 0.119 121.010 121.223 -0.553 0.000 2.431 157 L HA 0.778 5.115 4.340 -0.005 0.000 0.266 157 L C -1.653 175.128 176.870 -0.148 0.000 0.978 157 L CA -0.762 53.954 54.840 -0.207 0.000 0.822 157 L CB 2.319 44.400 42.059 0.036 0.000 1.310 157 L HN 0.680 nan 8.230 nan 0.000 0.409 158 D N 3.998 124.365 120.400 -0.055 0.000 2.217 158 D HA 0.418 5.055 4.640 -0.005 0.000 0.243 158 D C -0.733 175.633 176.300 0.110 0.000 1.054 158 D CA -0.219 53.792 54.000 0.017 0.000 0.838 158 D CB 1.365 42.212 40.800 0.078 0.000 1.162 158 D HN 0.429 nan 8.370 nan 0.000 0.472 159 I N 3.290 123.920 120.570 0.100 0.000 2.291 159 I HA 0.197 4.364 4.170 -0.005 0.000 0.292 159 I C -0.102 176.082 176.117 0.112 0.000 1.064 159 I CA -0.183 61.177 61.300 0.100 0.000 1.269 159 I CB 0.954 38.987 38.000 0.056 0.000 1.418 159 I HN 0.350 nan 8.210 nan 0.000 0.485 160 D N 7.543 128.009 120.400 0.110 0.000 2.886 160 D HA 0.288 4.925 4.640 -0.005 0.000 0.355 160 D C -0.374 175.895 176.300 -0.052 0.000 1.274 160 D CA -0.291 53.755 54.000 0.077 0.000 0.836 160 D CB 0.353 41.278 40.800 0.208 0.000 1.109 160 D HN 0.321 nan 8.370 nan 0.000 0.488 161 L N 1.986 123.175 121.223 -0.056 0.000 2.367 161 L HA 0.223 4.560 4.340 -0.005 0.000 0.275 161 L C 1.307 178.111 176.870 -0.111 0.000 1.129 161 L CA -0.474 54.295 54.840 -0.118 0.000 0.839 161 L CB 0.692 42.648 42.059 -0.172 0.000 1.133 161 L HN 0.304 nan 8.230 nan 0.000 0.453 162 E N 2.247 122.346 120.200 -0.168 0.000 2.422 162 E HA 0.031 4.378 4.350 -0.005 0.000 0.260 162 E C 0.930 177.467 176.600 -0.104 0.000 1.108 162 E CA 0.184 56.493 56.400 -0.152 0.000 0.943 162 E CB 0.583 30.159 29.700 -0.207 0.000 0.961 162 E HN 0.629 nan 8.360 nan 0.000 0.443 163 Q N 2.305 122.067 119.800 -0.063 0.000 2.096 163 Q HA -0.263 4.075 4.340 -0.005 0.000 0.208 163 Q C 2.353 178.303 176.000 -0.083 0.000 0.993 163 Q CA 3.022 58.799 55.803 -0.043 0.000 0.862 163 Q CB -1.362 27.369 28.738 -0.011 0.000 0.915 163 Q HN 0.820 nan 8.270 nan 0.000 0.416 164 A N 0.576 123.343 122.820 -0.088 0.000 1.978 164 A HA 0.211 4.528 4.320 -0.005 0.000 0.220 164 A C 2.653 180.185 177.584 -0.086 0.000 1.170 164 A CA 2.253 54.240 52.037 -0.084 0.000 0.636 164 A CB -0.711 18.234 19.000 -0.092 0.000 0.810 164 A HN 1.274 nan 8.150 nan 0.000 0.448 165 A N -0.449 122.308 122.820 -0.104 0.000 2.067 165 A HA 0.119 4.437 4.320 -0.005 0.000 0.217 165 A C 1.969 179.506 177.584 -0.078 0.000 1.156 165 A CA 0.968 52.948 52.037 -0.095 0.000 0.683 165 A CB -0.513 18.417 19.000 -0.117 0.000 0.808 165 A HN 0.482 nan 8.150 nan 0.000 0.455 166 I N -0.147 120.358 120.570 -0.107 0.000 2.208 166 I HA -0.259 3.908 4.170 -0.005 0.000 0.245 166 I C 1.781 177.907 176.117 0.015 0.000 1.097 166 I CA 1.683 62.925 61.300 -0.098 0.000 1.363 166 I CB -0.169 37.688 38.000 -0.238 0.000 1.051 166 I HN 0.392 nan 8.210 nan 0.000 0.413 167 E N 0.570 120.751 120.200 -0.032 0.000 2.548 167 E HA 0.321 4.668 4.350 -0.005 0.000 0.206 167 E C 0.338 176.916 176.600 -0.038 0.000 1.005 167 E CA -0.279 56.102 56.400 -0.031 0.000 0.951 167 E CB 0.512 30.187 29.700 -0.042 0.000 1.035 167 E HN 0.348 nan 8.360 nan 0.000 0.470 168 A N 1.516 124.314 122.820 -0.038 0.000 2.462 168 A HA 0.484 4.801 4.320 -0.005 0.000 0.243 168 A C 1.106 178.662 177.584 -0.045 0.000 1.076 168 A CA 0.463 52.475 52.037 -0.042 0.000 0.773 168 A CB 0.050 19.022 19.000 -0.046 0.000 1.010 168 A HN 0.306 nan 8.150 nan 0.000 0.493 169 A N 1.821 124.614 122.820 -0.045 0.000 5.481 169 A HA -0.247 4.070 4.320 -0.005 0.000 0.318 169 A C 0.710 178.260 177.584 -0.057 0.000 1.837 169 A CA 1.637 53.644 52.037 -0.049 0.000 0.717 169 A CB -1.567 17.400 19.000 -0.055 0.000 1.349 169 A HN 0.898 nan 8.150 nan 0.000 0.388 170 D N 0.525 120.885 120.400 -0.067 0.000 2.525 170 D HA 0.181 4.819 4.640 -0.005 0.000 0.229 170 D C 0.907 177.154 176.300 -0.090 0.000 1.202 170 D CA 0.118 54.072 54.000 -0.076 0.000 0.828 170 D CB -0.331 40.428 40.800 -0.068 0.000 1.008 170 D HN 0.414 nan 8.370 nan 0.000 0.493 171 N N 1.276 119.932 118.700 -0.074 0.000 2.060 171 N HA -0.208 4.530 4.740 -0.005 0.000 0.195 171 N C 1.638 177.101 175.510 -0.078 0.000 1.028 171 N CA 1.164 54.193 53.050 -0.036 0.000 0.861 171 N CB -0.122 38.386 38.487 0.035 0.000 1.029 171 N HN 0.415 nan 8.380 nan 0.000 0.428 172 Q N -0.838 118.837 119.800 -0.208 0.000 2.226 172 Q HA -0.083 4.254 4.340 -0.005 0.000 0.204 172 Q C 1.690 177.402 176.000 -0.480 0.000 0.975 172 Q CA 1.662 57.112 55.803 -0.588 0.000 0.866 172 Q CB -0.024 28.450 28.738 -0.440 0.000 0.915 172 Q HN 0.678 nan 8.270 nan 0.000 0.440 173 T N -3.966 110.439 114.554 -0.249 0.000 3.046 173 T HA 0.085 4.432 4.350 -0.005 0.000 0.242 173 T C 1.932 176.570 174.700 -0.104 0.000 1.018 173 T CA 0.259 62.257 62.100 -0.172 0.000 1.131 173 T CB -0.368 68.429 68.868 -0.118 0.000 0.904 173 T HN -0.027 nan 8.240 nan 0.000 0.459 174 V N 1.891 121.760 119.914 -0.075 0.000 2.307 174 V HA -0.021 4.096 4.120 -0.005 0.000 0.245 174 V C 2.664 178.801 176.094 0.072 0.000 1.045 174 V CA 1.476 63.768 62.300 -0.013 0.000 1.024 174 V CB -0.679 31.115 31.823 -0.049 0.000 0.651 174 V HN 0.448 nan 8.190 nan 0.000 0.449 175 I N 0.126 120.741 120.570 0.075 0.000 2.142 175 I HA -0.157 4.010 4.170 -0.005 0.000 0.240 175 I C -0.153 176.083 176.117 0.199 0.000 1.078 175 I CA 1.731 63.176 61.300 0.242 0.000 1.343 175 I CB -1.522 36.656 38.000 0.297 0.000 1.046 175 I HN 0.364 nan 8.210 nan 0.000 0.405 176 P HA -0.139 nan 4.420 nan 0.000 0.216 176 P C 1.912 179.198 177.300 -0.023 0.000 1.153 176 P CA 1.450 64.567 63.100 0.028 0.000 0.848 176 P CB 0.025 31.689 31.700 -0.060 0.000 0.787 177 S N -0.783 114.902 115.700 -0.025 0.000 2.356 177 S HA -0.171 4.297 4.470 -0.005 0.000 0.223 177 S C 1.985 176.577 174.600 -0.013 0.000 1.032 177 S CA 1.464 59.639 58.200 -0.041 0.000 1.005 177 S CB -1.078 62.107 63.200 -0.025 0.000 0.867 177 S HN 0.059 nan 8.310 nan 0.000 0.449 178 A N 1.421 124.281 122.820 0.067 0.000 1.883 178 A HA 0.008 4.325 4.320 -0.005 0.000 0.217 178 A C 2.221 179.808 177.584 0.005 0.000 1.186 178 A CA 1.558 53.640 52.037 0.075 0.000 0.624 178 A CB -0.885 18.273 19.000 0.264 0.000 0.822 178 A HN 0.577 nan 8.150 nan 0.000 0.444 179 L N -0.868 120.392 121.223 0.061 0.000 2.131 179 L HA -0.190 4.148 4.340 -0.005 0.000 0.210 179 L C 2.569 179.469 176.870 0.049 0.000 1.092 179 L CA 1.525 56.425 54.840 0.100 0.000 0.759 179 L CB -0.400 41.785 42.059 0.211 0.000 0.903 179 L HN 0.376 nan 8.230 nan 0.000 0.435 180 K N 0.215 120.538 120.400 -0.127 0.000 2.057 180 K HA -0.181 4.136 4.320 -0.005 0.000 0.207 180 K C 2.142 178.718 176.600 -0.040 0.000 1.049 180 K CA 1.291 57.376 56.287 -0.336 0.000 0.931 180 K CB -0.042 32.046 32.500 -0.686 0.000 0.714 180 K HN 0.247 nan 8.250 nan 0.000 0.440 181 K N 0.516 120.888 120.400 -0.045 0.000 2.057 181 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 181 K C 2.066 178.647 176.600 -0.032 0.000 1.049 181 K CA 1.201 57.476 56.287 -0.021 0.000 0.931 181 K CB -0.082 32.391 32.500 -0.046 0.000 0.714 181 K HN -0.065 nan 8.250 nan 0.000 0.440 182 V N 1.580 121.434 119.914 -0.101 0.000 2.295 182 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 182 V C 2.294 178.344 176.094 -0.075 0.000 1.049 182 V CA 1.797 63.958 62.300 -0.232 0.000 1.024 182 V CB -0.385 31.127 31.823 -0.519 0.000 0.648 182 V HN 0.292 nan 8.190 nan 0.000 0.447 183 K N 0.169 120.640 120.400 0.118 0.000 2.063 183 K HA -0.218 4.099 4.320 -0.005 0.000 0.208 183 K C 1.825 178.599 176.600 0.290 0.000 1.048 183 K CA 1.958 58.469 56.287 0.374 0.000 0.928 183 K CB -0.282 32.562 32.500 0.573 0.000 0.713 183 K HN 0.446 nan 8.250 nan 0.000 0.442 184 D N -0.821 119.725 120.400 0.243 0.000 2.144 184 D HA -0.159 4.478 4.640 -0.005 0.000 0.200 184 D C 1.762 178.112 176.300 0.082 0.000 0.978 184 D CA 1.124 55.226 54.000 0.170 0.000 0.833 184 D CB -0.310 40.593 40.800 0.173 0.000 0.961 184 D HN 0.427 nan 8.370 nan 0.000 0.470 185 H N -0.245 118.778 119.070 -0.078 0.000 2.319 185 H HA -0.198 4.355 4.556 -0.005 0.000 0.297 185 H C 1.610 176.787 175.328 -0.250 0.000 1.097 185 H CA 1.823 57.732 56.048 -0.232 0.000 1.285 185 H CB -0.315 29.194 29.762 -0.421 0.000 1.368 185 H HN 0.142 nan 8.280 nan 0.000 0.495 186 Y N 0.077 120.352 120.300 -0.041 0.000 2.395 186 Y HA 0.042 4.590 4.550 -0.005 0.000 0.293 186 Y C 2.730 178.616 175.900 -0.024 0.000 1.123 186 Y CA 0.865 58.931 58.100 -0.055 0.000 1.227 186 Y CB -0.138 38.383 38.460 0.101 0.000 1.012 186 Y HN 0.119 nan 8.280 nan 0.000 0.552 187 R N 0.461 121.041 120.500 0.133 0.000 2.096 187 R HA -0.147 4.191 4.340 -0.005 0.000 0.235 187 R C 1.965 178.277 176.300 0.020 0.000 1.127 187 R CA 1.429 57.577 56.100 0.080 0.000 0.968 187 R CB -0.165 30.178 30.300 0.072 0.000 0.861 187 R HN 0.287 nan 8.270 nan 0.000 0.440 188 K N -0.081 120.302 120.400 -0.028 0.000 2.360 188 K HA -0.136 4.182 4.320 -0.005 0.000 0.201 188 K C 0.791 177.356 176.600 -0.059 0.000 1.046 188 K CA 0.925 57.180 56.287 -0.053 0.000 0.945 188 K CB 0.065 32.513 32.500 -0.086 0.000 0.750 188 K HN 0.067 nan 8.250 nan 0.000 0.464 189 D N -0.583 119.781 120.400 -0.060 0.000 2.402 189 D HA 0.081 4.718 4.640 -0.005 0.000 0.216 189 D C 0.593 176.905 176.300 0.020 0.000 1.128 189 D CA 0.229 54.211 54.000 -0.029 0.000 0.833 189 D CB 0.482 41.256 40.800 -0.043 0.000 0.971 189 D HN 0.283 nan 8.370 nan 0.000 0.503 190 G N 0.113 108.929 108.800 0.027 0.000 2.153 190 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.252 190 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.252 190 G C 0.483 175.415 174.900 0.054 0.000 0.994 190 G CA 0.764 45.885 45.100 0.036 0.000 0.698 190 G HN 0.705 nan 8.290 nan 0.000 0.521 191 K N -0.500 119.954 120.400 0.091 0.000 2.203 191 K HA 0.800 5.117 4.320 -0.005 0.000 0.251 191 K C -0.195 176.483 176.600 0.129 0.000 0.944 191 K CA -0.361 55.986 56.287 0.099 0.000 0.829 191 K CB 1.079 33.656 32.500 0.129 0.000 1.125 191 K HN 0.594 nan 8.250 nan 0.000 0.430 192 N N 1.228 119.981 118.700 0.089 0.000 2.527 192 N HA 0.259 4.996 4.740 -0.005 0.000 0.236 192 N C -1.327 174.257 175.510 0.124 0.000 0.999 192 N CA -0.868 52.246 53.050 0.108 0.000 0.935 192 N CB -0.004 38.516 38.487 0.054 0.000 1.132 192 N HN 0.540 nan 8.380 nan 0.000 0.511 193 F N 4.766 124.744 119.950 0.047 0.000 2.462 193 F HA 0.320 4.844 4.527 -0.005 0.000 0.360 193 F C 0.090 175.920 175.800 0.050 0.000 1.134 193 F CA -0.630 57.378 58.000 0.014 0.000 1.148 193 F CB 0.158 39.226 39.000 0.113 0.000 1.147 193 F HN 0.389 nan 8.300 nan 0.000 0.550 194 M N 7.100 126.457 119.600 -0.404 0.000 2.228 194 M HA 0.271 4.748 4.480 -0.005 0.000 0.351 194 M C -0.595 175.373 176.300 -0.553 0.000 1.233 194 M CA 0.498 55.587 55.300 -0.351 0.000 1.129 194 M CB 0.668 33.113 32.600 -0.259 0.000 1.604 194 M HN 0.454 nan 8.290 nan 0.000 0.457 195 I N 2.405 122.810 120.570 -0.275 0.000 2.436 195 I HA 0.444 4.611 4.170 -0.005 0.000 0.289 195 I C 0.094 176.091 176.117 -0.200 0.000 1.010 195 I CA -0.439 60.755 61.300 -0.176 0.000 1.098 195 I CB 1.940 39.994 38.000 0.090 0.000 1.266 195 I HN 0.724 nan 8.210 nan 0.000 0.434 196 T N 3.315 117.718 114.554 -0.252 0.000 2.864 196 T HA 0.830 5.177 4.350 -0.005 0.000 0.289 196 T C -0.601 174.038 174.700 -0.101 0.000 1.082 196 T CA -0.949 60.964 62.100 -0.311 0.000 1.009 196 T CB 2.206 70.712 68.868 -0.604 0.000 1.234 196 T HN 0.453 nan 8.240 nan 0.000 0.526 197 M N 0.448 120.009 119.600 -0.064 0.000 2.470 197 M HA 0.659 5.136 4.480 -0.005 0.000 0.285 197 M C -1.052 175.271 176.300 0.037 0.000 1.213 197 M CA -1.074 54.246 55.300 0.034 0.000 0.901 197 M CB 2.723 35.375 32.600 0.087 0.000 1.718 197 M HN 0.870 nan 8.290 nan 0.000 0.469 198 A N 2.268 125.129 122.820 0.068 0.000 3.218 198 A HA 0.563 4.881 4.320 -0.005 0.000 0.321 198 A C -2.608 174.919 177.584 -0.095 0.000 1.012 198 A CA -1.349 50.708 52.037 0.034 0.000 0.948 198 A CB -0.429 18.664 19.000 0.156 0.000 1.050 198 A HN 0.421 nan 8.150 nan 0.000 0.492 199 P HA 0.107 nan 4.420 nan 0.000 0.268 199 P C -0.312 176.700 177.300 -0.481 0.000 1.205 199 P CA 0.328 63.155 63.100 -0.456 0.000 0.771 199 P CB 0.674 31.849 31.700 -0.874 0.000 0.858 200 E N 1.604 121.333 120.200 -0.786 0.000 2.384 200 E HA 0.016 4.363 4.350 -0.005 0.000 0.266 200 E C 0.986 177.044 176.600 -0.903 0.000 1.012 200 E CA -0.109 55.796 56.400 -0.825 0.000 0.901 200 E CB 0.053 29.259 29.700 -0.822 0.000 0.967 200 E HN 0.468 nan 8.360 nan 0.000 0.435 201 F N 3.585 123.268 119.950 -0.445 0.000 2.216 201 F HA 0.002 4.526 4.527 -0.004 0.000 0.300 201 F C -1.131 174.571 175.800 -0.163 0.000 1.085 201 F CA 0.312 58.154 58.000 -0.264 0.000 1.326 201 F CB -1.557 37.312 39.000 -0.219 0.000 1.027 201 F HN 0.396 nan 8.300 nan 0.000 0.497 202 P HA -0.157 nan 4.420 nan 0.000 0.222 202 P C 0.631 177.881 177.300 -0.082 0.000 1.147 202 P CA 1.414 64.301 63.100 -0.356 0.000 0.790 202 P CB -0.541 30.880 31.700 -0.465 0.000 0.780 203 Y N -2.760 117.502 120.300 -0.064 0.000 2.495 203 Y HA 0.360 4.907 4.550 -0.005 0.000 0.293 203 Y C 0.842 176.792 175.900 0.084 0.000 1.186 203 Y CA -0.649 57.457 58.100 0.010 0.000 1.266 203 Y CB -1.428 37.044 38.460 0.021 0.000 1.101 203 Y HN -0.175 nan 8.280 nan 0.000 0.517 204 L N 2.215 123.583 121.223 0.242 0.000 2.888 204 L HA 0.174 4.511 4.340 -0.005 0.000 0.237 204 L C 0.574 177.614 176.870 0.284 0.000 1.288 204 L CA -0.243 54.778 54.840 0.301 0.000 1.110 204 L CB -0.760 41.481 42.059 0.304 0.000 1.441 204 L HN 0.318 nan 8.230 nan 0.000 0.474 205 T N -5.227 109.407 114.554 0.133 0.000 2.882 205 T HA 0.148 4.495 4.350 -0.005 0.000 0.287 205 T C 1.399 176.137 174.700 0.064 0.000 1.014 205 T CA -0.532 61.552 62.100 -0.027 0.000 1.049 205 T CB 1.807 70.616 68.868 -0.099 0.000 1.001 205 T HN 0.060 nan 8.240 nan 0.000 0.525 206 S N 1.136 116.854 115.700 0.031 0.000 2.380 206 S HA -0.101 4.367 4.470 -0.005 0.000 0.229 206 S C 1.541 176.180 174.600 0.065 0.000 1.043 206 S CA 1.539 59.777 58.200 0.063 0.000 1.038 206 S CB -0.369 62.854 63.200 0.038 0.000 0.872 206 S HN 0.789 nan 8.310 nan 0.000 0.456 207 S N 0.489 116.215 115.700 0.043 0.000 2.711 207 S HA 0.420 4.887 4.470 -0.005 0.000 0.247 207 S C 0.475 175.103 174.600 0.046 0.000 1.079 207 S CA -0.447 57.777 58.200 0.040 0.000 1.050 207 S CB 0.911 64.124 63.200 0.022 0.000 0.885 207 S HN 0.510 nan 8.310 nan 0.000 0.498 208 G N 1.225 110.072 108.800 0.078 0.000 2.535 208 G HA2 0.288 4.246 3.960 -0.005 0.000 0.282 208 G HA3 0.288 4.246 3.960 -0.005 0.000 0.282 208 G C 0.586 175.548 174.900 0.105 0.000 1.350 208 G CA -0.516 44.643 45.100 0.099 0.000 1.039 208 G HN 0.302 nan 8.290 nan 0.000 0.509 209 K N -1.434 119.028 120.400 0.103 0.000 2.211 209 K HA -0.073 4.244 4.320 -0.005 0.000 0.203 209 K C 1.793 178.449 176.600 0.093 0.000 1.050 209 K CA 1.061 57.375 56.287 0.044 0.000 0.945 209 K CB -0.090 32.382 32.500 -0.047 0.000 0.732 209 K HN 0.461 nan 8.250 nan 0.000 0.451 210 Y N 0.774 121.111 120.300 0.061 0.000 2.517 210 Y HA 0.067 4.614 4.550 -0.005 0.000 0.281 210 Y C 2.085 178.118 175.900 0.222 0.000 1.125 210 Y CA 0.085 58.291 58.100 0.177 0.000 1.283 210 Y CB 0.036 38.624 38.460 0.213 0.000 1.042 210 Y HN 0.020 nan 8.280 nan 0.000 0.547 211 A N 0.955 123.906 122.820 0.218 0.000 1.917 211 A HA -0.184 4.133 4.320 -0.005 0.000 0.219 211 A C -0.173 177.451 177.584 0.067 0.000 1.182 211 A CA 1.881 54.013 52.037 0.158 0.000 0.633 211 A CB -1.785 17.281 19.000 0.110 0.000 0.819 211 A HN 0.321 nan 8.150 nan 0.000 0.448 212 P HA -0.155 nan 4.420 nan 0.000 0.216 212 P C 0.887 178.069 177.300 -0.198 0.000 1.150 212 P CA 1.216 64.218 63.100 -0.162 0.000 0.837 212 P CB -0.229 31.287 31.700 -0.306 0.000 0.786 213 Y N -0.888 119.295 120.300 -0.194 0.000 2.128 213 Y HA -0.159 4.388 4.550 -0.005 0.000 0.284 213 Y C 2.378 178.257 175.900 -0.036 0.000 1.154 213 Y CA 1.130 59.105 58.100 -0.209 0.000 1.149 213 Y CB -1.211 36.917 38.460 -0.553 0.000 0.976 213 Y HN -0.097 nan 8.280 nan 0.000 0.505 214 I N -0.335 120.346 120.570 0.186 0.000 2.193 214 I HA -0.269 3.898 4.170 -0.005 0.000 0.240 214 I C 1.919 178.194 176.117 0.262 0.000 1.084 214 I CA 1.045 62.475 61.300 0.218 0.000 1.365 214 I CB -0.427 37.709 38.000 0.226 0.000 1.064 214 I HN 0.226 nan 8.210 nan 0.000 0.410 215 N N 1.363 120.171 118.700 0.179 0.000 2.104 215 N HA -0.190 4.547 4.740 -0.005 0.000 0.190 215 N C 1.412 177.001 175.510 0.132 0.000 1.024 215 N CA 1.620 54.759 53.050 0.149 0.000 0.853 215 N CB -0.723 37.818 38.487 0.090 0.000 1.008 215 N HN 0.458 nan 8.380 nan 0.000 0.424 216 N N -0.057 118.692 118.700 0.083 0.000 2.463 216 N HA 0.118 4.855 4.740 -0.005 0.000 0.181 216 N C 0.730 176.290 175.510 0.084 0.000 1.078 216 N CA 0.097 53.175 53.050 0.047 0.000 0.902 216 N CB 0.245 38.710 38.487 -0.037 0.000 0.970 216 N HN 0.144 nan 8.380 nan 0.000 0.451 217 L N -0.069 121.271 121.223 0.195 0.000 2.769 217 L HA 0.180 4.517 4.340 -0.005 0.000 0.240 217 L C -0.111 177.008 176.870 0.414 0.000 1.163 217 L CA -0.332 54.688 54.840 0.301 0.000 0.962 217 L CB 0.157 42.430 42.059 0.356 0.000 1.258 217 L HN 0.038 nan 8.230 nan 0.000 0.513 218 D N 0.418 121.008 120.400 0.316 0.000 2.493 218 D HA 0.001 4.638 4.640 -0.005 0.000 0.240 218 D C 1.238 177.610 176.300 0.120 0.000 1.142 218 D CA 1.365 55.467 54.000 0.169 0.000 0.872 218 D CB 0.640 41.534 40.800 0.156 0.000 1.173 218 D HN 0.292 nan 8.370 nan 0.000 0.467 219 S N 1.518 117.163 115.700 -0.090 0.000 2.691 219 S HA -0.348 4.119 4.470 -0.005 0.000 0.262 219 S C 0.878 175.353 174.600 -0.209 0.000 1.284 219 S CA 1.262 59.373 58.200 -0.148 0.000 1.372 219 S CB -2.252 60.876 63.200 -0.119 0.000 1.693 219 S HN 0.600 nan 8.310 nan 0.000 0.647 220 Y N 1.148 121.413 120.300 -0.059 0.000 2.559 220 Y HA 0.360 4.908 4.550 -0.004 0.000 0.279 220 Y C 1.205 177.137 175.900 0.054 0.000 1.117 220 Y CA 0.097 58.220 58.100 0.039 0.000 1.263 220 Y CB -0.031 38.499 38.460 0.117 0.000 1.230 220 Y HN 0.688 nan 8.280 nan 0.000 0.528 221 Y N 0.481 120.906 120.300 0.209 0.000 2.411 221 Y HA 0.280 4.827 4.550 -0.004 0.000 0.333 221 Y C 0.323 176.253 175.900 0.049 0.000 1.186 221 Y CA -1.417 56.743 58.100 0.099 0.000 1.381 221 Y CB 0.472 38.990 38.460 0.097 0.000 1.273 221 Y HN 0.045 nan 8.280 nan 0.000 0.546 222 D N 2.545 123.027 120.400 0.138 0.000 2.201 222 D HA 0.100 4.737 4.640 -0.005 0.000 0.209 222 D C -0.730 175.761 176.300 0.317 0.000 0.961 222 D CA 1.623 55.682 54.000 0.099 0.000 0.861 222 D CB 0.117 40.902 40.800 -0.025 0.000 0.997 222 D HN 0.536 nan 8.370 nan 0.000 0.486 223 F N -1.601 118.505 119.950 0.259 0.000 2.741 223 F HA 0.505 5.029 4.527 -0.005 0.000 0.311 223 F C -1.853 173.992 175.800 0.074 0.000 1.149 223 F CA -1.485 56.638 58.000 0.206 0.000 0.930 223 F CB 0.997 40.034 39.000 0.060 0.000 1.312 223 F HN -0.386 nan 8.300 nan 0.000 0.450 224 I N 2.277 122.957 120.570 0.182 0.000 2.433 224 I HA 0.318 4.486 4.170 -0.005 0.000 0.292 224 I C -1.089 174.929 176.117 -0.165 0.000 1.001 224 I CA -0.850 60.404 61.300 -0.076 0.000 1.119 224 I CB 2.113 39.986 38.000 -0.211 0.000 1.289 224 I HN 0.719 nan 8.210 nan 0.000 0.438 225 N N 6.016 124.669 118.700 -0.078 0.000 2.898 225 N HA 0.368 5.105 4.740 -0.005 0.000 0.245 225 N C -3.020 172.417 175.510 -0.121 0.000 1.185 225 N CA -1.599 51.375 53.050 -0.127 0.000 0.879 225 N CB 0.989 39.534 38.487 0.098 0.000 1.157 225 N HN 0.166 nan 8.380 nan 0.000 0.503 226 P HA 0.042 nan 4.420 nan 0.000 0.272 226 P C -0.502 176.819 177.300 0.035 0.000 1.230 226 P CA 0.009 63.078 63.100 -0.052 0.000 0.788 226 P CB 0.648 32.416 31.700 0.114 0.000 0.949 227 Q N 1.054 120.811 119.800 -0.071 0.000 2.337 227 Q HA 0.181 4.518 4.340 -0.005 0.000 0.255 227 Q C -0.670 175.351 176.000 0.035 0.000 0.997 227 Q CA -0.135 55.447 55.803 -0.369 0.000 0.925 227 Q CB 0.321 28.515 28.738 -0.908 0.000 1.212 227 Q HN 0.438 nan 8.270 nan 0.000 0.436 228 Y N 3.290 123.595 120.300 0.007 0.000 2.955 228 Y HA 0.131 4.678 4.550 -0.004 0.000 0.386 228 Y C -0.790 175.322 175.900 0.354 0.000 1.069 228 Y CA -0.908 57.340 58.100 0.247 0.000 1.764 228 Y CB -0.738 37.869 38.460 0.245 0.000 1.646 228 Y HN 0.433 nan 8.280 nan 0.000 0.486 229 Y N -4.172 116.328 120.300 0.334 0.000 2.656 229 Y HA 0.431 4.978 4.550 -0.005 0.000 0.334 229 Y C 0.290 176.225 175.900 0.058 0.000 1.179 229 Y CA -2.197 55.997 58.100 0.156 0.000 1.050 229 Y CB 0.606 39.125 38.460 0.099 0.000 1.308 229 Y HN -0.087 nan 8.280 nan 0.000 0.456 230 N N 0.198 118.999 118.700 0.168 0.000 2.782 230 N HA -0.177 4.560 4.740 -0.005 0.000 0.251 230 N C -0.090 175.388 175.510 -0.053 0.000 1.101 230 N CA 1.240 54.295 53.050 0.008 0.000 0.764 230 N CB -0.689 37.794 38.487 -0.007 0.000 1.122 230 N HN 0.796 nan 8.380 nan 0.000 0.561 231 Q N -0.783 119.010 119.800 -0.012 0.000 2.159 231 Q HA 0.350 4.688 4.340 -0.005 0.000 0.217 231 Q C 1.595 177.604 176.000 0.015 0.000 0.818 231 Q CA 0.448 56.218 55.803 -0.054 0.000 1.008 231 Q CB 0.576 29.203 28.738 -0.186 0.000 1.148 231 Q HN 0.461 nan 8.270 nan 0.000 0.491 232 G N 1.480 110.288 108.800 0.013 0.000 2.629 232 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.313 232 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.313 232 G C 0.846 175.774 174.900 0.047 0.000 1.217 232 G CA 0.274 45.384 45.100 0.018 0.000 0.994 232 G HN 0.491 nan 8.290 nan 0.000 0.549 233 G N 0.487 109.337 108.800 0.083 0.000 2.920 233 G HA2 0.333 4.290 3.960 -0.005 0.000 0.208 233 G HA3 0.333 4.290 3.960 -0.005 0.000 0.208 233 G C 0.484 175.592 174.900 0.347 0.000 1.159 233 G CA 1.218 46.413 45.100 0.159 0.000 0.784 233 G HN 0.756 nan 8.290 nan 0.000 0.535 234 D N -0.276 120.307 120.400 0.306 0.000 2.360 234 D HA 0.516 5.154 4.640 -0.005 0.000 0.242 234 D C 0.915 177.518 176.300 0.505 0.000 1.184 234 D CA 1.108 55.397 54.000 0.483 0.000 0.930 234 D CB 1.340 42.291 40.800 0.251 0.000 1.161 234 D HN 0.211 nan 8.370 nan 0.000 0.447 235 G N -0.269 108.835 108.800 0.507 0.000 2.600 235 G HA2 0.379 4.337 3.960 -0.005 0.000 0.103 235 G HA3 0.379 4.337 3.960 -0.005 0.000 0.103 235 G C -1.491 173.305 174.900 -0.175 0.000 1.090 235 G CA -0.068 45.084 45.100 0.086 0.000 1.090 235 G HN 0.624 nan 8.290 nan 0.000 0.500 236 F N -1.879 117.539 119.950 -0.887 0.000 2.668 236 F HA 0.742 5.267 4.527 -0.005 0.000 0.309 236 F C -1.094 174.373 175.800 -0.555 0.000 1.117 236 F CA -1.963 55.721 58.000 -0.528 0.000 0.951 236 F CB 1.485 40.438 39.000 -0.078 0.000 1.323 236 F HN 0.640 nan 8.300 nan 0.000 0.451 237 W N 3.285 124.635 121.300 0.083 0.000 2.338 237 W HA 0.444 5.101 4.660 -0.004 0.000 0.307 237 W C -1.648 175.048 176.519 0.295 0.000 1.167 237 W CA -0.334 57.166 57.345 0.259 0.000 1.208 237 W CB 1.606 31.319 29.460 0.421 0.000 1.228 237 W HN 0.815 nan 8.180 nan 0.000 0.499 238 D N 3.181 123.257 120.400 -0.540 0.000 2.427 238 D HA 0.103 4.740 4.640 -0.005 0.000 0.226 238 D C 1.299 177.084 176.300 -0.858 0.000 1.076 238 D CA -0.063 53.673 54.000 -0.439 0.000 0.849 238 D CB 1.522 42.213 40.800 -0.182 0.000 1.052 238 D HN 0.291 nan 8.370 nan 0.000 0.515 239 S N 2.449 117.834 115.700 -0.524 0.000 2.402 239 S HA -0.159 4.308 4.470 -0.005 0.000 0.229 239 S C 1.333 175.840 174.600 -0.155 0.000 1.021 239 S CA 0.601 58.640 58.200 -0.268 0.000 0.974 239 S CB 0.041 63.296 63.200 0.092 0.000 0.800 239 S HN 0.451 nan 8.310 nan 0.000 0.484 240 D N 1.990 122.315 120.400 -0.126 0.000 2.117 240 D HA 0.042 4.680 4.640 -0.005 0.000 0.198 240 D C 1.762 178.007 176.300 -0.091 0.000 0.982 240 D CA 0.960 54.918 54.000 -0.071 0.000 0.828 240 D CB -0.275 40.499 40.800 -0.043 0.000 0.967 240 D HN 0.408 nan 8.370 nan 0.000 0.464 241 L N -0.169 120.963 121.223 -0.152 0.000 2.558 241 L HA 0.053 4.390 4.340 -0.005 0.000 0.225 241 L C 0.254 177.018 176.870 -0.177 0.000 1.128 241 L CA -0.106 54.651 54.840 -0.139 0.000 0.868 241 L CB -0.317 41.663 42.059 -0.133 0.000 1.006 241 L HN -0.036 nan 8.230 nan 0.000 0.454 242 N N 1.267 119.787 118.700 -0.301 0.000 2.725 242 N HA -0.236 4.501 4.740 -0.005 0.000 0.251 242 N C -0.353 174.958 175.510 -0.332 0.000 1.031 242 N CA 0.849 53.725 53.050 -0.289 0.000 0.720 242 N CB -0.503 38.014 38.487 0.050 0.000 0.930 242 N HN 0.474 nan 8.380 nan 0.000 0.543 243 M N -1.066 118.095 119.600 -0.732 0.000 2.421 243 M HA 0.328 4.806 4.480 -0.005 0.000 0.287 243 M C -1.506 174.717 176.300 -0.128 0.000 1.183 243 M CA -0.892 54.281 55.300 -0.213 0.000 0.916 243 M CB 1.387 33.917 32.600 -0.116 0.000 1.701 243 M HN 0.244 nan 8.290 nan 0.000 0.470 244 W N 6.581 127.964 121.300 0.137 0.000 2.311 244 W HA 0.491 5.149 4.660 -0.004 0.000 0.310 244 W C -1.925 174.533 176.519 -0.101 0.000 1.274 244 W CA -0.549 56.876 57.345 0.133 0.000 1.215 244 W CB 0.686 30.271 29.460 0.208 0.000 1.227 244 W HN 0.625 nan 8.180 nan 0.000 0.523 245 I N 7.093 127.158 120.570 -0.840 0.000 2.371 245 I HA 0.026 4.193 4.170 -0.005 0.000 0.282 245 I C 0.661 176.264 176.117 -0.857 0.000 1.031 245 I CA -0.336 60.505 61.300 -0.766 0.000 1.180 245 I CB 1.017 38.477 38.000 -0.900 0.000 1.336 245 I HN 0.269 nan 8.210 nan 0.000 0.467 246 S N 4.775 120.198 115.700 -0.462 0.000 2.632 246 S HA 0.137 4.604 4.470 -0.005 0.000 0.271 246 S C 0.743 174.928 174.600 -0.692 0.000 1.260 246 S CA -0.521 57.474 58.200 -0.342 0.000 1.010 246 S CB 1.934 65.143 63.200 0.016 0.000 0.965 246 S HN 0.707 nan 8.310 nan 0.000 0.534 247 Q N 0.641 119.949 119.800 -0.821 0.000 2.436 247 Q HA 0.008 4.345 4.340 -0.005 0.000 0.209 247 Q C 0.466 176.107 176.000 -0.597 0.000 0.965 247 Q CA 0.842 55.845 55.803 -1.334 0.000 0.910 247 Q CB -0.182 28.215 28.738 -0.568 0.000 0.980 247 Q HN 0.778 nan 8.270 nan 0.000 0.491 248 S N 0.909 116.422 115.700 -0.311 0.000 2.593 248 S HA 0.114 4.582 4.470 -0.005 0.000 0.236 248 S C 0.041 174.576 174.600 -0.108 0.000 0.991 248 S CA -0.485 57.627 58.200 -0.146 0.000 0.963 248 S CB 0.089 63.255 63.200 -0.056 0.000 0.865 248 S HN 0.241 nan 8.310 nan 0.000 0.488 249 N N 2.766 121.370 118.700 -0.161 0.000 2.415 249 N HA 0.082 4.819 4.740 -0.005 0.000 0.250 249 N C 0.038 175.509 175.510 -0.064 0.000 1.127 249 N CA 0.125 53.121 53.050 -0.090 0.000 0.945 249 N CB 0.534 38.964 38.487 -0.094 0.000 1.196 249 N HN 0.060 nan 8.380 nan 0.000 0.499 250 D N 2.373 122.757 120.400 -0.026 0.000 2.149 250 D HA -0.157 4.480 4.640 -0.005 0.000 0.201 250 D C 1.220 177.522 176.300 0.004 0.000 0.972 250 D CA 0.943 54.940 54.000 -0.004 0.000 0.835 250 D CB 0.254 41.063 40.800 0.015 0.000 0.966 250 D HN 0.718 nan 8.370 nan 0.000 0.476 251 E N 0.423 120.625 120.200 0.004 0.000 2.085 251 E HA -0.150 4.198 4.350 -0.005 0.000 0.194 251 E C 0.716 177.321 176.600 0.009 0.000 0.994 251 E CA 0.969 57.373 56.400 0.008 0.000 0.801 251 E CB 0.294 29.998 29.700 0.007 0.000 0.743 251 E HN -0.090 nan 8.360 nan 0.000 0.453 252 K N 0.507 120.911 120.400 0.006 0.000 2.576 252 K HA 0.048 4.365 4.320 -0.005 0.000 0.209 252 K C 0.972 177.608 176.600 0.060 0.000 1.049 252 K CA -0.037 56.261 56.287 0.018 0.000 1.140 252 K CB 0.822 33.319 32.500 -0.005 0.000 0.871 252 K HN -0.051 nan 8.250 nan 0.000 0.479 253 K N 2.267 122.702 120.400 0.059 0.000 2.063 253 K HA -0.192 4.126 4.320 -0.005 0.000 0.208 253 K C 1.774 178.473 176.600 0.165 0.000 1.048 253 K CA 1.733 58.089 56.287 0.116 0.000 0.928 253 K CB 0.086 32.628 32.500 0.069 0.000 0.713 253 K HN 0.309 nan 8.250 nan 0.000 0.442 254 E N -0.128 120.133 120.200 0.101 0.000 2.051 254 E HA -0.214 4.134 4.350 -0.005 0.000 0.192 254 E C 1.168 177.844 176.600 0.127 0.000 0.991 254 E CA 1.635 58.091 56.400 0.093 0.000 0.799 254 E CB -0.115 29.609 29.700 0.041 0.000 0.748 254 E HN 0.332 nan 8.360 nan 0.000 0.449 255 D N -0.204 120.268 120.400 0.120 0.000 2.178 255 D HA -0.134 4.504 4.640 -0.005 0.000 0.202 255 D C 1.578 178.014 176.300 0.227 0.000 0.974 255 D CA 0.571 54.667 54.000 0.159 0.000 0.841 255 D CB -0.304 40.556 40.800 0.099 0.000 0.953 255 D HN 0.229 nan 8.370 nan 0.000 0.478 256 F N 1.376 121.371 119.950 0.075 0.000 2.075 256 F HA -0.112 4.412 4.527 -0.004 0.000 0.297 256 F C 2.040 177.900 175.800 0.100 0.000 1.113 256 F CA 1.175 59.221 58.000 0.077 0.000 1.218 256 F CB -0.403 38.550 39.000 -0.078 0.000 0.984 256 F HN -0.133 nan 8.300 nan 0.000 0.472 257 L N -1.017 120.190 121.223 -0.027 0.000 2.017 257 L HA -0.233 4.105 4.340 -0.005 0.000 0.208 257 L C 2.436 179.246 176.870 -0.099 0.000 1.073 257 L CA 1.796 56.614 54.840 -0.036 0.000 0.745 257 L CB -1.180 40.953 42.059 0.124 0.000 0.894 257 L HN 0.265 nan 8.230 nan 0.000 0.432 258 Y N 0.934 121.160 120.300 -0.124 0.000 2.133 258 Y HA -0.151 4.396 4.550 -0.005 0.000 0.287 258 Y C 2.358 178.092 175.900 -0.277 0.000 1.134 258 Y CA 1.642 59.646 58.100 -0.160 0.000 1.133 258 Y CB -0.671 37.728 38.460 -0.102 0.000 0.987 258 Y HN 0.040 nan 8.280 nan 0.000 0.502 259 G N 0.151 108.749 108.800 -0.337 0.000 2.408 259 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.217 259 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.217 259 G C 1.542 175.709 174.900 -1.222 0.000 1.150 259 G CA 0.972 45.691 45.100 -0.635 0.000 0.776 259 G HN 0.440 nan 8.290 nan 0.000 0.542 260 L N 1.038 121.520 121.223 -1.234 0.000 2.056 260 L HA 0.055 4.392 4.340 -0.005 0.000 0.207 260 L C 2.860 179.139 176.870 -0.984 0.000 1.078 260 L CA 2.459 56.480 54.840 -1.366 0.000 0.749 260 L CB -1.027 40.177 42.059 -1.425 0.000 0.901 260 L HN 0.166 nan 8.230 nan 0.000 0.433 261 T N -0.584 113.539 114.554 -0.718 0.000 2.708 261 T HA -0.217 4.130 4.350 -0.005 0.000 0.266 261 T C 1.774 175.993 174.700 -0.803 0.000 1.037 261 T CA 1.469 63.148 62.100 -0.701 0.000 1.146 261 T CB -0.281 68.286 68.868 -0.502 0.000 0.865 261 T HN 0.391 nan 8.240 nan 0.000 0.435 262 Q N 1.255 120.553 119.800 -0.837 0.000 2.096 262 Q HA -0.137 4.201 4.340 -0.005 0.000 0.204 262 Q C 2.388 178.054 176.000 -0.557 0.000 0.982 262 Q CA 1.568 56.931 55.803 -0.734 0.000 0.850 262 Q CB -0.163 28.008 28.738 -0.945 0.000 0.901 262 Q HN 0.507 nan 8.270 nan 0.000 0.422 263 R N -0.295 119.823 120.500 -0.638 0.000 2.081 263 R HA -0.071 4.267 4.340 -0.005 0.000 0.235 263 R C 2.587 178.673 176.300 -0.357 0.000 1.131 263 R CA 1.277 57.092 56.100 -0.477 0.000 0.960 263 R CB -0.290 29.634 30.300 -0.627 0.000 0.856 263 R HN 0.235 nan 8.270 nan 0.000 0.436 264 L N 0.440 121.366 121.223 -0.495 0.000 2.093 264 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 264 L C 2.258 178.986 176.870 -0.237 0.000 1.085 264 L CA 0.888 55.551 54.840 -0.294 0.000 0.755 264 L CB -0.318 41.557 42.059 -0.306 0.000 0.904 264 L HN 0.164 nan 8.230 nan 0.000 0.435 265 V N -4.361 115.320 119.914 -0.388 0.000 3.461 265 V HA -0.006 4.111 4.120 -0.005 0.000 0.267 265 V C 1.810 177.819 176.094 -0.142 0.000 1.186 265 V CA 1.329 63.475 62.300 -0.257 0.000 1.154 265 V CB -0.704 30.914 31.823 -0.341 0.000 0.802 265 V HN 0.559 nan 8.190 nan 0.000 0.474 266 T N -3.984 110.483 114.554 -0.145 0.000 3.010 266 T HA 0.392 4.739 4.350 -0.005 0.000 0.257 266 T C 1.563 176.245 174.700 -0.029 0.000 1.020 266 T CA 0.604 62.655 62.100 -0.081 0.000 0.938 266 T CB 0.208 69.014 68.868 -0.103 0.000 1.049 266 T HN 1.575 nan 8.240 nan 0.000 0.522 267 G N 2.467 111.261 108.800 -0.010 0.000 2.323 267 G HA2 -0.193 3.765 3.960 -0.005 0.000 0.292 267 G HA3 -0.193 3.765 3.960 -0.005 0.000 0.292 267 G C 0.102 175.037 174.900 0.059 0.000 1.040 267 G CA 0.507 45.639 45.100 0.053 0.000 0.942 267 G HN 1.156 nan 8.290 nan 0.000 0.506 268 T N -3.581 111.003 114.554 0.050 0.000 2.940 268 T HA 0.601 4.948 4.350 -0.005 0.000 0.288 268 T C 0.218 175.003 174.700 0.140 0.000 1.045 268 T CA 0.262 62.397 62.100 0.058 0.000 1.018 268 T CB 1.885 70.755 68.868 0.003 0.000 1.151 268 T HN 0.369 nan 8.240 nan 0.000 0.529 269 D N -0.089 120.383 120.400 0.119 0.000 2.837 269 D HA -0.111 4.527 4.640 -0.005 0.000 0.230 269 D C 1.223 177.584 176.300 0.102 0.000 1.152 269 D CA 2.331 56.428 54.000 0.161 0.000 0.736 269 D CB -1.519 39.413 40.800 0.221 0.000 1.084 269 D HN 1.525 nan 8.370 nan 0.000 0.429 270 G N -2.047 106.772 108.800 0.031 0.000 2.176 270 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.253 270 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.253 270 G C 0.293 175.079 174.900 -0.189 0.000 0.979 270 G CA 0.125 45.167 45.100 -0.097 0.000 0.641 270 G HN 0.413 nan 8.290 nan 0.000 0.530 271 F N 0.385 120.350 119.950 0.025 0.000 2.375 271 F HA 0.653 5.177 4.527 -0.005 0.000 0.333 271 F C 1.139 176.962 175.800 0.039 0.000 1.104 271 F CA -0.890 57.126 58.000 0.027 0.000 1.149 271 F CB 0.930 39.912 39.000 -0.029 0.000 1.190 271 F HN 0.118 nan 8.300 nan 0.000 0.533 272 I N 2.477 123.202 120.570 0.258 0.000 2.836 272 I HA 0.026 4.193 4.170 -0.005 0.000 0.285 272 I C 0.072 176.301 176.117 0.186 0.000 1.174 272 I CA -0.200 61.219 61.300 0.199 0.000 1.405 272 I CB 0.555 38.685 38.000 0.217 0.000 1.385 272 I HN 0.549 nan 8.210 nan 0.000 0.594 273 K N 7.236 127.728 120.400 0.153 0.000 2.234 273 K HA 0.515 4.832 4.320 -0.005 0.000 0.282 273 K C -1.315 175.398 176.600 0.189 0.000 1.039 273 K CA -0.233 56.133 56.287 0.132 0.000 0.928 273 K CB 0.647 33.208 32.500 0.102 0.000 1.039 273 K HN 0.528 nan 8.250 nan 0.000 0.470 274 I N 7.051 127.738 120.570 0.196 0.000 2.468 274 I HA 0.290 4.457 4.170 -0.005 0.000 0.285 274 I C -2.243 174.020 176.117 0.244 0.000 1.039 274 I CA -2.813 58.671 61.300 0.306 0.000 1.074 274 I CB 1.997 40.251 38.000 0.423 0.000 1.228 274 I HN 0.553 nan 8.210 nan 0.000 0.436 275 P HA -0.012 nan 4.420 nan 0.000 0.265 275 P C 0.569 177.968 177.300 0.166 0.000 1.187 275 P CA 0.109 63.297 63.100 0.148 0.000 0.766 275 P CB 0.886 32.663 31.700 0.129 0.000 0.820 276 A N 3.168 126.031 122.820 0.072 0.000 1.940 276 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 276 A C 2.048 179.705 177.584 0.121 0.000 1.176 276 A CA 2.208 54.279 52.037 0.058 0.000 0.631 276 A CB -1.607 17.377 19.000 -0.027 0.000 0.814 276 A HN 0.611 nan 8.150 nan 0.000 0.446 277 S N -0.777 114.980 115.700 0.096 0.000 2.547 277 S HA -0.007 4.460 4.470 -0.005 0.000 0.235 277 S C 1.075 175.756 174.600 0.136 0.000 0.980 277 S CA 1.108 59.360 58.200 0.086 0.000 0.941 277 S CB -0.178 63.053 63.200 0.053 0.000 0.763 277 S HN 0.594 nan 8.310 nan 0.000 0.532 278 K N 0.077 120.609 120.400 0.220 0.000 2.618 278 K HA 0.354 4.671 4.320 -0.005 0.000 0.207 278 K C -1.123 175.698 176.600 0.367 0.000 1.058 278 K CA -0.275 56.206 56.287 0.324 0.000 1.086 278 K CB 0.355 33.084 32.500 0.382 0.000 0.827 278 K HN 0.375 nan 8.250 nan 0.000 0.481 279 F N 0.799 120.819 119.950 0.117 0.000 2.540 279 F HA 0.420 4.944 4.527 -0.005 0.000 0.317 279 F C -0.927 174.858 175.800 -0.024 0.000 1.104 279 F CA -0.931 57.108 58.000 0.065 0.000 0.913 279 F CB 1.461 40.470 39.000 0.016 0.000 1.170 279 F HN -0.346 nan 8.300 nan 0.000 0.450 280 V N 6.794 126.436 119.914 -0.453 0.000 2.686 280 V HA 0.385 4.502 4.120 -0.005 0.000 0.306 280 V C -0.314 175.534 176.094 -0.410 0.000 1.065 280 V CA -0.852 61.278 62.300 -0.284 0.000 0.894 280 V CB 2.039 33.716 31.823 -0.243 0.000 1.004 280 V HN 0.571 nan 8.190 nan 0.000 0.424 281 I N 3.846 124.268 120.570 -0.246 0.000 2.352 281 I HA 0.461 4.628 4.170 -0.005 0.000 0.290 281 I C 1.016 176.966 176.117 -0.279 0.000 1.036 281 I CA 0.183 61.225 61.300 -0.430 0.000 1.336 281 I CB 1.195 38.928 38.000 -0.444 0.000 1.407 281 I HN 0.737 nan 8.210 nan 0.000 0.497 282 G N 7.555 116.205 108.800 -0.249 0.000 2.322 282 G HA2 0.676 4.633 3.960 -0.005 0.000 0.309 282 G HA3 0.676 4.633 3.960 -0.005 0.000 0.309 282 G C -0.760 174.311 174.900 0.285 0.000 1.121 282 G CA -0.387 44.773 45.100 0.099 0.000 0.886 282 G HN 0.448 nan 8.290 nan 0.000 0.447 283 L N 3.041 124.416 121.223 0.253 0.000 2.371 283 L HA 0.474 4.811 4.340 -0.005 0.000 0.262 283 L C -2.371 174.382 176.870 -0.196 0.000 1.006 283 L CA -2.422 52.523 54.840 0.175 0.000 0.818 283 L CB 3.292 45.462 42.059 0.184 0.000 1.354 283 L HN 0.313 nan 8.230 nan 0.000 0.415 284 P HA 0.192 nan 4.420 nan 0.000 0.275 284 P C 0.012 177.241 177.300 -0.118 0.000 1.227 284 P CA -0.244 62.636 63.100 -0.368 0.000 0.781 284 P CB 1.181 32.717 31.700 -0.274 0.000 0.906 285 S N 1.390 116.952 115.700 -0.230 0.000 2.402 285 S HA -0.089 4.378 4.470 -0.005 0.000 0.229 285 S C 0.790 175.444 174.600 0.090 0.000 1.021 285 S CA 1.436 59.569 58.200 -0.112 0.000 0.974 285 S CB -0.698 62.430 63.200 -0.120 0.000 0.800 285 S HN 0.801 nan 8.310 nan 0.000 0.484 286 N N -1.190 117.393 118.700 -0.194 0.000 3.261 286 N HA 0.230 4.967 4.740 -0.005 0.000 0.248 286 N C -0.841 174.332 175.510 -0.562 0.000 1.498 286 N CA -0.737 51.949 53.050 -0.607 0.000 0.884 286 N CB -0.124 37.802 38.487 -0.936 0.000 1.428 286 N HN -0.303 nan 8.380 nan 0.000 0.517 287 N N -0.526 117.823 118.700 -0.586 0.000 2.550 287 N HA -0.023 4.714 4.740 -0.005 0.000 0.186 287 N C -0.258 175.107 175.510 -0.241 0.000 1.110 287 N CA 0.487 53.362 53.050 -0.292 0.000 0.912 287 N CB -0.208 38.184 38.487 -0.157 0.000 0.968 287 N HN 0.491 nan 8.380 nan 0.000 0.448 288 D N 0.478 120.642 120.400 -0.392 0.000 2.213 288 D HA 0.066 4.703 4.640 -0.005 0.000 0.205 288 D C 1.671 177.374 176.300 -0.995 0.000 0.961 288 D CA 0.304 53.969 54.000 -0.557 0.000 0.853 288 D CB 0.288 40.771 40.800 -0.529 0.000 0.967 288 D HN 0.162 nan 8.370 nan 0.000 0.496 289 A N 0.599 122.784 122.820 -1.060 0.000 1.969 289 A HA 0.273 4.590 4.320 -0.005 0.000 0.218 289 A C 1.110 178.503 177.584 -0.318 0.000 1.169 289 A CA 1.405 52.883 52.037 -0.932 0.000 0.635 289 A CB 0.096 18.814 19.000 -0.471 0.000 0.810 289 A HN 0.236 nan 8.150 nan 0.000 0.445 290 A N -3.159 119.481 122.820 -0.300 0.000 2.594 290 A HA 0.665 4.982 4.320 -0.005 0.000 0.295 290 A C 0.791 178.162 177.584 -0.355 0.000 1.071 290 A CA 0.156 52.056 52.037 -0.230 0.000 0.685 290 A CB 0.196 19.092 19.000 -0.174 0.000 1.285 290 A HN 1.060 nan 8.150 nan 0.000 0.405 291 A N 0.579 123.034 122.820 -0.609 0.000 1.877 291 A HA 0.351 4.668 4.320 -0.005 0.000 0.216 291 A C 1.298 178.619 177.584 -0.440 0.000 1.186 291 A CA 2.478 53.839 52.037 -1.127 0.000 0.620 291 A CB -0.584 17.680 19.000 -1.228 0.000 0.822 291 A HN 2.108 nan 8.150 nan 0.000 0.443 292 T N -7.071 107.358 114.554 -0.208 0.000 2.883 292 T HA 0.578 4.925 4.350 -0.005 0.000 0.301 292 T C 0.472 175.208 174.700 0.060 0.000 1.158 292 T CA 0.207 62.277 62.100 -0.051 0.000 1.007 292 T CB 1.478 70.323 68.868 -0.039 0.000 1.186 292 T HN 1.750 nan 8.240 nan 0.000 0.499 293 G N 0.063 108.918 108.800 0.090 0.000 2.231 293 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.206 293 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.206 293 G C -0.150 174.851 174.900 0.168 0.000 0.996 293 G CA -0.208 44.984 45.100 0.154 0.000 0.645 293 G HN 1.230 nan 8.290 nan 0.000 0.498 294 Y N 2.158 122.483 120.300 0.042 0.000 2.717 294 Y HA 0.382 4.929 4.550 -0.005 0.000 0.330 294 Y C 0.559 176.520 175.900 0.100 0.000 1.217 294 Y CA 0.195 58.331 58.100 0.060 0.000 1.506 294 Y CB 0.783 39.260 38.460 0.028 0.000 1.268 294 Y HN 0.161 nan 8.280 nan 0.000 0.561 295 V N 9.082 128.608 119.914 -0.648 0.000 2.353 295 V HA 0.073 4.191 4.120 -0.005 0.000 0.264 295 V C 0.884 176.512 176.094 -0.776 0.000 1.049 295 V CA -0.342 61.679 62.300 -0.465 0.000 0.896 295 V CB 0.835 32.566 31.823 -0.154 0.000 1.025 295 V HN 0.881 nan 8.190 nan 0.000 0.475 296 K N 2.106 122.278 120.400 -0.380 0.000 2.155 296 K HA -0.029 4.288 4.320 -0.005 0.000 0.203 296 K C 0.423 176.992 176.600 -0.052 0.000 1.052 296 K CA 0.787 56.997 56.287 -0.127 0.000 0.948 296 K CB 0.211 32.743 32.500 0.053 0.000 0.728 296 K HN 0.578 nan 8.250 nan 0.000 0.448 297 D N 0.125 120.493 120.400 -0.054 0.000 2.454 297 D HA 0.164 4.801 4.640 -0.005 0.000 0.247 297 D C -2.239 174.056 176.300 -0.009 0.000 1.129 297 D CA -2.575 51.414 54.000 -0.019 0.000 0.877 297 D CB 1.747 42.545 40.800 -0.004 0.000 1.082 297 D HN -0.239 nan 8.370 nan 0.000 0.537 298 P HA -0.074 nan 4.420 nan 0.000 0.221 298 P C 1.003 178.316 177.300 0.023 0.000 1.145 298 P CA 0.582 63.691 63.100 0.015 0.000 0.795 298 P CB 0.363 31.937 31.700 -0.209 0.000 0.775 299 N N -0.359 118.335 118.700 -0.010 0.000 2.289 299 N HA -0.117 4.620 4.740 -0.005 0.000 0.184 299 N C 1.662 177.178 175.510 0.010 0.000 1.016 299 N CA 1.336 54.382 53.050 -0.008 0.000 0.872 299 N CB -0.634 37.842 38.487 -0.018 0.000 0.973 299 N HN 0.097 nan 8.380 nan 0.000 0.433 300 A N 0.792 123.625 122.820 0.022 0.000 1.908 300 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 300 A C 2.518 180.130 177.584 0.045 0.000 1.181 300 A CA 1.407 53.464 52.037 0.034 0.000 0.627 300 A CB -0.734 18.291 19.000 0.042 0.000 0.818 300 A HN 0.109 nan 8.150 nan 0.000 0.445 301 V N 0.171 120.122 119.914 0.062 0.000 2.307 301 V HA -0.254 3.864 4.120 -0.005 0.000 0.245 301 V C 2.527 178.644 176.094 0.038 0.000 1.045 301 V CA 2.325 64.656 62.300 0.051 0.000 1.024 301 V CB -0.685 31.183 31.823 0.076 0.000 0.651 301 V HN 0.701 nan 8.190 nan 0.000 0.449 302 K N 0.338 120.763 120.400 0.042 0.000 2.044 302 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 302 K C 2.029 178.627 176.600 -0.003 0.000 1.049 302 K CA 2.127 58.420 56.287 0.010 0.000 0.927 302 K CB -0.210 32.285 32.500 -0.008 0.000 0.713 302 K HN 0.431 nan 8.250 nan 0.000 0.443 303 N N 0.596 119.293 118.700 -0.005 0.000 2.142 303 N HA -0.129 4.609 4.740 -0.005 0.000 0.186 303 N C 1.652 177.151 175.510 -0.019 0.000 1.023 303 N CA 1.375 54.411 53.050 -0.024 0.000 0.852 303 N CB -0.482 37.987 38.487 -0.031 0.000 0.998 303 N HN 0.328 nan 8.380 nan 0.000 0.424 304 A N 1.364 124.197 122.820 0.020 0.000 1.877 304 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 304 A C 2.363 179.999 177.584 0.086 0.000 1.186 304 A CA 0.936 53.022 52.037 0.082 0.000 0.620 304 A CB -0.801 18.259 19.000 0.100 0.000 0.822 304 A HN 0.208 nan 8.150 nan 0.000 0.443 305 L N -0.288 120.955 121.223 0.032 0.000 2.012 305 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 305 L C 2.379 179.257 176.870 0.014 0.000 1.073 305 L CA 1.449 56.297 54.840 0.014 0.000 0.748 305 L CB -0.753 41.299 42.059 -0.012 0.000 0.891 305 L HN 0.387 nan 8.230 nan 0.000 0.431 306 N N 0.290 118.989 118.700 -0.001 0.000 2.120 306 N HA -0.148 4.589 4.740 -0.005 0.000 0.188 306 N C 1.939 177.438 175.510 -0.019 0.000 1.024 306 N CA 1.223 54.265 53.050 -0.013 0.000 0.852 306 N CB -0.229 38.243 38.487 -0.026 0.000 1.003 306 N HN 0.300 nan 8.380 nan 0.000 0.424 307 R N 0.485 120.961 120.500 -0.041 0.000 2.096 307 R HA 0.031 4.368 4.340 -0.005 0.000 0.235 307 R C 2.300 178.655 176.300 0.092 0.000 1.127 307 R CA 0.691 56.731 56.100 -0.100 0.000 0.968 307 R CB -0.369 29.686 30.300 -0.409 0.000 0.861 307 R HN 0.191 nan 8.270 nan 0.000 0.440 308 L N 0.846 122.190 121.223 0.203 0.000 2.012 308 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 308 L C 2.653 179.558 176.870 0.057 0.000 1.073 308 L CA 1.525 56.459 54.840 0.157 0.000 0.748 308 L CB -0.422 41.661 42.059 0.041 0.000 0.891 308 L HN 0.159 nan 8.230 nan 0.000 0.431 309 K N 0.258 120.676 120.400 0.031 0.000 2.026 309 K HA -0.200 4.117 4.320 -0.005 0.000 0.208 309 K C 2.083 178.689 176.600 0.010 0.000 1.048 309 K CA 1.440 57.734 56.287 0.012 0.000 0.929 309 K CB -0.131 32.373 32.500 0.006 0.000 0.713 309 K HN 0.282 nan 8.250 nan 0.000 0.439 310 A N 0.751 123.575 122.820 0.006 0.000 2.015 310 A HA -0.106 4.211 4.320 -0.005 0.000 0.219 310 A C 1.895 179.481 177.584 0.003 0.000 1.163 310 A CA 1.814 53.848 52.037 -0.005 0.000 0.646 310 A CB -0.467 18.517 19.000 -0.027 0.000 0.806 310 A HN 0.524 nan 8.150 nan 0.000 0.448 311 S N -1.773 113.943 115.700 0.028 0.000 2.631 311 S HA 0.381 4.848 4.470 -0.005 0.000 0.217 311 S C 1.271 175.878 174.600 0.012 0.000 0.958 311 S CA 0.905 59.126 58.200 0.034 0.000 0.920 311 S CB -0.447 62.811 63.200 0.096 0.000 0.776 311 S HN 1.887 nan 8.310 nan 0.000 0.517 312 G N 1.313 110.116 108.800 0.005 0.000 2.137 312 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.237 312 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.237 312 G C -0.101 174.791 174.900 -0.013 0.000 1.002 312 G CA 0.094 45.191 45.100 -0.004 0.000 0.702 312 G HN 0.643 nan 8.290 nan 0.000 0.515 313 N N 0.164 118.854 118.700 -0.017 0.000 2.642 313 N HA 0.259 4.997 4.740 -0.005 0.000 0.308 313 N C -0.143 175.347 175.510 -0.034 0.000 1.914 313 N CA -0.412 52.614 53.050 -0.041 0.000 0.893 313 N CB 0.820 39.254 38.487 -0.087 0.000 1.322 313 N HN 0.535 nan 8.380 nan 0.000 0.490 314 E N 2.182 122.375 120.200 -0.013 0.000 2.465 314 E HA 0.032 4.379 4.350 -0.005 0.000 0.260 314 E C -0.032 176.568 176.600 -0.000 0.000 0.980 314 E CA -0.074 56.323 56.400 -0.005 0.000 0.927 314 E CB 0.616 30.317 29.700 0.002 0.000 0.934 314 E HN 0.435 nan 8.360 nan 0.000 0.459 315 I N 1.148 121.720 120.570 0.004 0.000 3.062 315 I HA 0.308 4.475 4.170 -0.005 0.000 0.316 315 I C 0.945 177.070 176.117 0.012 0.000 1.041 315 I CA -0.861 60.463 61.300 0.039 0.000 1.069 315 I CB 1.389 39.442 38.000 0.089 0.000 1.300 315 I HN 0.447 nan 8.210 nan 0.000 0.518 316 K N 1.027 121.428 120.400 0.002 0.000 2.305 316 K HA 0.316 4.633 4.320 -0.005 0.000 0.199 316 K C 0.604 177.119 176.600 -0.140 0.000 1.047 316 K CA 0.826 57.064 56.287 -0.082 0.000 0.976 316 K CB 0.080 32.486 32.500 -0.155 0.000 0.765 316 K HN 1.052 nan 8.250 nan 0.000 0.474 317 G N -0.347 108.373 108.800 -0.133 0.000 2.403 317 G HA2 0.115 4.072 3.960 -0.005 0.000 0.223 317 G HA3 0.115 4.072 3.960 -0.005 0.000 0.223 317 G C -1.848 172.967 174.900 -0.142 0.000 1.287 317 G CA -0.894 44.113 45.100 -0.156 0.000 0.982 317 G HN 0.034 nan 8.290 nan 0.000 0.471 318 L N 0.492 121.642 121.223 -0.121 0.000 2.350 318 L HA 0.859 5.196 4.340 -0.005 0.000 0.260 318 L C -0.234 176.670 176.870 0.056 0.000 1.015 318 L CA -0.963 53.843 54.840 -0.055 0.000 0.821 318 L CB 2.279 44.295 42.059 -0.073 0.000 1.370 318 L HN 0.709 nan 8.230 nan 0.000 0.416 319 M N 1.466 121.133 119.600 0.111 0.000 2.518 319 M HA 0.566 5.043 4.480 -0.005 0.000 0.300 319 M C -1.533 174.871 176.300 0.174 0.000 1.175 319 M CA -0.036 55.381 55.300 0.195 0.000 0.890 319 M CB 2.224 34.956 32.600 0.220 0.000 1.710 319 M HN 0.625 nan 8.290 nan 0.000 0.453 320 T N 3.528 118.164 114.554 0.136 0.000 2.912 320 T HA 0.413 4.760 4.350 -0.005 0.000 0.299 320 T C -1.979 172.820 174.700 0.166 0.000 1.052 320 T CA -0.396 61.636 62.100 -0.113 0.000 0.996 320 T CB 1.136 69.481 68.868 -0.873 0.000 1.070 320 T HN 0.677 nan 8.240 nan 0.000 0.465 321 W N 6.155 127.398 121.300 -0.096 0.000 2.357 321 W HA 0.544 5.201 4.660 -0.004 0.000 0.317 321 W C -0.457 176.025 176.519 -0.063 0.000 1.101 321 W CA -0.425 56.906 57.345 -0.023 0.000 1.380 321 W CB 0.344 29.739 29.460 -0.108 0.000 1.266 321 W HN 0.848 nan 8.180 nan 0.000 0.419 322 S N 2.386 117.917 115.700 -0.282 0.000 2.611 322 S HA 0.226 4.693 4.470 -0.005 0.000 0.268 322 S C 0.236 174.644 174.600 -0.320 0.000 1.156 322 S CA -0.242 57.686 58.200 -0.454 0.000 0.817 322 S CB 1.353 63.884 63.200 -1.116 0.000 1.122 322 S HN 0.641 nan 8.310 nan 0.000 0.466 323 V N 0.043 119.743 119.914 -0.358 0.000 2.427 323 V HA -0.085 4.033 4.120 -0.005 0.000 0.248 323 V C 1.640 177.692 176.094 -0.070 0.000 1.051 323 V CA 2.199 64.386 62.300 -0.188 0.000 1.048 323 V CB -1.638 30.084 31.823 -0.168 0.000 0.666 323 V HN 0.788 nan 8.190 nan 0.000 0.456 324 N N -0.161 118.213 118.700 -0.543 0.000 2.188 324 N HA -0.069 4.668 4.740 -0.005 0.000 0.184 324 N C 1.367 176.515 175.510 -0.603 0.000 1.018 324 N CA 1.966 54.537 53.050 -0.798 0.000 0.858 324 N CB -0.475 36.910 38.487 -1.837 0.000 0.989 324 N HN 0.705 nan 8.380 nan 0.000 0.426 325 W N 0.953 122.026 121.300 -0.378 0.000 2.388 325 W HA -0.069 4.588 4.660 -0.005 0.000 0.294 325 W C 1.952 178.400 176.519 -0.118 0.000 1.212 325 W CA 0.454 57.676 57.345 -0.205 0.000 1.271 325 W CB -0.175 29.134 29.460 -0.252 0.000 1.126 325 W HN 0.069 nan 8.180 nan 0.000 0.535 326 D N -0.089 120.401 120.400 0.149 0.000 2.218 326 D HA -0.129 4.509 4.640 -0.005 0.000 0.204 326 D C 1.854 178.307 176.300 0.256 0.000 0.976 326 D CA 1.455 55.582 54.000 0.212 0.000 0.853 326 D CB -0.158 40.813 40.800 0.285 0.000 0.939 326 D HN 0.029 nan 8.370 nan 0.000 0.481 327 A N -0.576 122.372 122.820 0.213 0.000 2.379 327 A HA 0.528 4.845 4.320 -0.005 0.000 0.236 327 A C 1.214 178.915 177.584 0.196 0.000 1.272 327 A CA 0.301 52.454 52.037 0.194 0.000 0.886 327 A CB -0.133 18.970 19.000 0.172 0.000 0.962 327 A HN 0.231 nan 8.150 nan 0.000 0.504 328 G N -0.385 108.578 108.800 0.271 0.000 2.535 328 G HA2 0.465 4.422 3.960 -0.005 0.000 0.282 328 G HA3 0.465 4.422 3.960 -0.005 0.000 0.282 328 G C 0.094 175.218 174.900 0.375 0.000 1.350 328 G CA 0.445 45.706 45.100 0.269 0.000 1.039 328 G HN 0.581 nan 8.290 nan 0.000 0.509 329 T N -1.806 112.935 114.554 0.312 0.000 2.893 329 T HA 0.518 4.865 4.350 -0.005 0.000 0.291 329 T C 0.012 174.779 174.700 0.112 0.000 1.028 329 T CA -0.944 61.210 62.100 0.090 0.000 0.995 329 T CB 1.806 70.704 68.868 0.051 0.000 1.051 329 T HN 0.756 nan 8.240 nan 0.000 0.470 330 N N 0.682 119.240 118.700 -0.237 0.000 2.327 330 N HA 0.133 4.871 4.740 -0.005 0.000 0.257 330 N C 1.502 177.033 175.510 0.034 0.000 1.281 330 N CA -0.013 52.994 53.050 -0.072 0.000 0.942 330 N CB -0.039 38.306 38.487 -0.235 0.000 1.199 330 N HN 0.712 nan 8.380 nan 0.000 0.532 331 S N -1.033 114.701 115.700 0.058 0.000 2.400 331 S HA -0.150 4.318 4.470 -0.005 0.000 0.232 331 S C 0.955 175.572 174.600 0.028 0.000 1.025 331 S CA 0.798 59.032 58.200 0.057 0.000 0.993 331 S CB -0.559 62.671 63.200 0.050 0.000 0.808 331 S HN 0.619 nan 8.310 nan 0.000 0.478 332 N N 1.497 120.199 118.700 0.003 0.000 2.461 332 N HA 0.181 4.918 4.740 -0.005 0.000 0.188 332 N C 1.322 176.825 175.510 -0.011 0.000 1.134 332 N CA 0.811 53.858 53.050 -0.005 0.000 0.878 332 N CB 0.071 38.549 38.487 -0.015 0.000 0.972 332 N HN 0.714 nan 8.380 nan 0.000 0.456 333 G N 0.685 109.477 108.800 -0.014 0.000 2.157 333 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.248 333 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.248 333 G C -0.201 174.676 174.900 -0.039 0.000 0.979 333 G CA -0.197 44.896 45.100 -0.012 0.000 0.650 333 G HN 0.406 nan 8.290 nan 0.000 0.529 334 E N 1.174 121.326 120.200 -0.080 0.000 2.344 334 E HA 0.287 4.635 4.350 -0.005 0.000 0.270 334 E C 0.303 176.802 176.600 -0.168 0.000 1.021 334 E CA -0.297 56.039 56.400 -0.106 0.000 0.887 334 E CB 0.643 30.272 29.700 -0.119 0.000 0.997 334 E HN 0.082 nan 8.360 nan 0.000 0.429 335 K N 2.739 123.082 120.400 -0.094 0.000 2.368 335 K HA 0.007 4.325 4.320 -0.005 0.000 0.282 335 K C 0.484 177.045 176.600 -0.067 0.000 1.035 335 K CA 0.261 56.517 56.287 -0.051 0.000 0.973 335 K CB 0.395 32.904 32.500 0.014 0.000 0.957 335 K HN 0.602 nan 8.250 nan 0.000 0.474 336 Y N 1.508 121.867 120.300 0.099 0.000 2.333 336 Y HA -0.284 4.264 4.550 -0.005 0.000 0.290 336 Y C 1.236 177.200 175.900 0.107 0.000 1.144 336 Y CA 1.097 59.265 58.100 0.113 0.000 1.228 336 Y CB -0.027 38.528 38.460 0.159 0.000 0.985 336 Y HN 0.768 nan 8.280 nan 0.000 0.542 337 N N 1.026 119.857 118.700 0.219 0.000 2.754 337 N HA -0.271 4.466 4.740 -0.005 0.000 0.248 337 N C -0.931 174.669 175.510 0.151 0.000 1.093 337 N CA 0.964 54.097 53.050 0.138 0.000 0.699 337 N CB -1.732 36.809 38.487 0.091 0.000 1.016 337 N HN 0.455 nan 8.380 nan 0.000 0.552 338 N N -2.880 115.939 118.700 0.198 0.000 2.725 338 N HA -0.210 4.527 4.740 -0.005 0.000 0.249 338 N C 0.941 176.570 175.510 0.199 0.000 1.103 338 N CA 1.477 54.648 53.050 0.200 0.000 0.707 338 N CB -2.086 36.479 38.487 0.131 0.000 1.043 338 N HN 0.813 nan 8.380 nan 0.000 0.553 339 T N -3.734 110.958 114.554 0.229 0.000 2.867 339 T HA -0.107 4.240 4.350 -0.005 0.000 0.268 339 T C 1.491 176.305 174.700 0.190 0.000 1.057 339 T CA 1.035 63.243 62.100 0.180 0.000 1.136 339 T CB -0.356 68.637 68.868 0.208 0.000 0.874 339 T HN 0.313 nan 8.240 nan 0.000 0.466 340 F N 1.460 121.528 119.950 0.197 0.000 2.051 340 F HA 0.010 4.534 4.527 -0.004 0.000 0.296 340 F C 2.545 178.468 175.800 0.205 0.000 1.122 340 F CA 1.250 59.424 58.000 0.289 0.000 1.201 340 F CB -0.600 38.611 39.000 0.352 0.000 0.978 340 F HN 0.015 nan 8.300 nan 0.000 0.472 341 V N 0.933 121.053 119.914 0.343 0.000 2.407 341 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 341 V C 1.901 177.959 176.094 -0.059 0.000 1.055 341 V CA 2.381 64.686 62.300 0.008 0.000 1.049 341 V CB -0.654 31.026 31.823 -0.239 0.000 0.662 341 V HN 0.398 nan 8.190 nan 0.000 0.455 342 N N -0.241 118.447 118.700 -0.020 0.000 2.381 342 N HA -0.093 4.644 4.740 -0.005 0.000 0.182 342 N C 1.722 177.148 175.510 -0.139 0.000 1.025 342 N CA 1.797 54.816 53.050 -0.053 0.000 0.888 342 N CB -0.328 38.149 38.487 -0.015 0.000 0.965 342 N HN 0.518 nan 8.380 nan 0.000 0.438 343 T N -0.630 113.769 114.554 -0.258 0.000 2.901 343 T HA 0.054 4.401 4.350 -0.005 0.000 0.252 343 T C 1.314 175.649 174.700 -0.608 0.000 1.035 343 T CA 0.670 62.468 62.100 -0.503 0.000 1.142 343 T CB -0.129 68.260 68.868 -0.799 0.000 0.869 343 T HN 0.178 nan 8.240 nan 0.000 0.442 344 Y N 1.040 121.130 120.300 -0.351 0.000 2.476 344 Y HA 0.457 5.005 4.550 -0.005 0.000 0.283 344 Y C 2.511 178.198 175.900 -0.355 0.000 1.109 344 Y CA -0.146 57.715 58.100 -0.399 0.000 1.246 344 Y CB -0.629 37.461 38.460 -0.616 0.000 1.068 344 Y HN 0.170 nan 8.280 nan 0.000 0.552 345 A N 1.176 123.899 122.820 -0.162 0.000 1.858 345 A HA -0.124 4.193 4.320 -0.005 0.000 0.216 345 A C -0.131 177.387 177.584 -0.109 0.000 1.190 345 A CA 1.620 53.570 52.037 -0.145 0.000 0.617 345 A CB -1.777 17.266 19.000 0.072 0.000 0.827 345 A HN 0.240 nan 8.150 nan 0.000 0.443 346 P HA -0.159 nan 4.420 nan 0.000 0.217 346 P C 1.811 179.066 177.300 -0.074 0.000 1.150 346 P CA 1.389 64.478 63.100 -0.019 0.000 0.832 346 P CB -0.256 31.419 31.700 -0.042 0.000 0.787 347 M N -0.870 118.648 119.600 -0.137 0.000 2.082 347 M HA -0.167 4.310 4.480 -0.005 0.000 0.258 347 M C 1.862 178.066 176.300 -0.161 0.000 1.069 347 M CA 1.954 57.178 55.300 -0.126 0.000 1.102 347 M CB -0.480 32.059 32.600 -0.100 0.000 1.336 347 M HN -0.138 nan 8.290 nan 0.000 0.404 348 L N -1.430 119.591 121.223 -0.337 0.000 2.209 348 L HA -0.062 4.275 4.340 -0.005 0.000 0.207 348 L C 1.573 178.261 176.870 -0.303 0.000 1.094 348 L CA 0.537 55.090 54.840 -0.479 0.000 0.790 348 L CB -0.228 41.235 42.059 -0.994 0.000 0.932 348 L HN 0.261 nan 8.230 nan 0.000 0.447 349 F N -1.479 118.465 119.950 -0.010 0.000 2.694 349 F HA 0.169 4.693 4.527 -0.005 0.000 0.292 349 F C 0.829 176.665 175.800 0.059 0.000 1.121 349 F CA -1.070 56.956 58.000 0.044 0.000 1.352 349 F CB -0.571 38.497 39.000 0.113 0.000 1.107 349 F HN -0.080 nan 8.300 nan 0.000 0.597 350 N N 2.479 121.284 118.700 0.175 0.000 2.447 350 N HA -0.025 4.712 4.740 -0.005 0.000 0.263 350 N C 0.304 175.860 175.510 0.078 0.000 1.226 350 N CA 0.480 53.590 53.050 0.100 0.000 0.906 350 N CB -0.266 38.248 38.487 0.045 0.000 1.060 350 N HN 0.115 nan 8.380 nan 0.000 0.468 351 N N -0.684 118.054 118.700 0.063 0.000 2.741 351 N HA -0.245 4.492 4.740 -0.005 0.000 0.250 351 N C -0.606 174.938 175.510 0.057 0.000 1.115 351 N CA 0.786 53.861 53.050 0.043 0.000 0.724 351 N CB -0.941 37.562 38.487 0.027 0.000 1.090 351 N HN 0.693 nan 8.380 nan 0.000 0.558 352 E N 0.130 120.388 120.200 0.096 0.000 2.129 352 E HA 0.570 4.918 4.350 -0.005 0.000 0.268 352 E C 1.137 177.778 176.600 0.069 0.000 0.900 352 E CA -0.185 56.286 56.400 0.117 0.000 0.755 352 E CB 0.778 30.596 29.700 0.198 0.000 1.117 352 E HN 0.151 nan 8.360 nan 0.000 0.410 353 G N 3.830 112.603 108.800 -0.044 0.000 2.712 353 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.212 353 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.212 353 G C 0.058 174.664 174.900 -0.489 0.000 1.142 353 G CA 0.062 44.987 45.100 -0.292 0.000 0.789 353 G HN 0.576 nan 8.290 nan 0.000 0.535 354 H N -0.543 118.605 119.070 0.129 0.000 2.736 354 H HA 0.277 4.830 4.556 -0.005 0.000 0.271 354 H C -1.278 174.167 175.328 0.194 0.000 1.184 354 H CA -0.591 55.540 56.048 0.139 0.000 1.378 354 H CB 0.547 30.366 29.762 0.096 0.000 1.428 354 H HN 0.358 nan 8.280 nan 0.000 0.500 355 H N 1.819 120.981 119.070 0.154 0.000 2.638 355 H HA 0.123 4.677 4.556 -0.005 0.000 0.317 355 H C -0.086 175.315 175.328 0.123 0.000 1.006 355 H CA -0.836 55.271 56.048 0.099 0.000 1.222 355 H CB 0.592 30.306 29.762 -0.080 0.000 1.419 355 H HN 0.641 nan 8.280 nan 0.000 0.489 356 H N 4.132 123.292 119.070 0.149 0.000 3.034 356 H HA 0.063 4.617 4.556 -0.004 0.000 0.324 356 H C -0.735 174.711 175.328 0.197 0.000 1.015 356 H CA 0.540 56.646 56.048 0.097 0.000 1.429 356 H CB 0.126 29.925 29.762 0.061 0.000 1.429 356 H HN 0.800 nan 8.280 nan 0.000 0.585 357 H N 1.991 120.722 119.070 -0.565 0.000 2.865 357 H HA 0.233 4.786 4.556 -0.005 0.000 0.362 357 H C -0.719 174.323 175.328 -0.477 0.000 1.114 357 H CA -1.109 54.689 56.048 -0.416 0.000 1.208 357 H CB 0.340 29.981 29.762 -0.202 0.000 1.727 357 H HN 0.735 nan 8.280 nan 0.000 0.534 358 H N 5.324 124.240 119.070 -0.257 0.000 3.140 358 H HA -0.066 4.487 4.556 -0.005 0.000 0.316 358 H C 0.684 176.113 175.328 0.168 0.000 0.986 358 H CA 1.778 57.841 56.048 0.025 0.000 1.397 358 H CB 0.287 30.166 29.762 0.196 0.000 1.377 358 H HN 1.032 nan 8.280 nan 0.000 0.585 359 H N 0.000 118.911 119.070 -0.265 0.000 2.539 359 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 359 H CA 0.000 55.994 56.048 -0.089 0.000 1.023 359 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 359 H HN 0.000 nan 8.280 nan 0.000 0.496