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 1kqd_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 I N 3.847 124.409 120.570 -0.014 0.000 2.394 3 I HA -0.038 4.132 4.170 0.001 0.000 0.251 3 I C 1.428 177.537 176.117 -0.013 0.000 1.136 3 I CA 1.025 62.315 61.300 -0.016 0.000 1.425 3 I CB -0.031 37.960 38.000 -0.016 0.000 1.079 3 I HN 0.614 nan 8.210 nan 0.000 0.425 4 I N -0.193 120.371 120.570 -0.010 0.000 2.394 4 I HA -0.182 3.988 4.170 0.001 0.000 0.251 4 I C 2.450 178.562 176.117 -0.008 0.000 1.136 4 I CA 1.025 62.321 61.300 -0.007 0.000 1.425 4 I CB -1.639 36.358 38.000 -0.005 0.000 1.079 4 I HN 0.174 nan 8.210 nan 0.000 0.425 5 S N 0.827 116.521 115.700 -0.009 0.000 2.383 5 S HA -0.090 4.380 4.470 0.001 0.000 0.227 5 S C 2.270 176.863 174.600 -0.011 0.000 1.026 5 S CA 0.976 59.170 58.200 -0.010 0.000 0.981 5 S CB -0.288 62.906 63.200 -0.010 0.000 0.818 5 S HN 0.258 nan 8.310 nan 0.000 0.472 6 V N 2.121 122.027 119.914 -0.014 0.000 2.343 6 V HA -0.179 3.941 4.120 0.001 0.000 0.247 6 V C 2.681 178.766 176.094 -0.015 0.000 1.051 6 V CA 1.651 63.941 62.300 -0.017 0.000 1.036 6 V CB -1.266 30.541 31.823 -0.026 0.000 0.654 6 V HN 0.536 nan 8.190 nan 0.000 0.451 7 A N -0.167 122.645 122.820 -0.014 0.000 1.940 7 A HA -0.141 4.179 4.320 0.001 0.000 0.219 7 A C 2.133 179.714 177.584 -0.005 0.000 1.176 7 A CA 1.757 53.788 52.037 -0.010 0.000 0.631 7 A CB -0.520 18.476 19.000 -0.007 0.000 0.814 7 A HN 0.535 nan 8.150 nan 0.000 0.446 8 L N -1.723 119.496 121.223 -0.005 0.000 2.492 8 L HA 0.031 4.371 4.340 0.001 0.000 0.223 8 L C 2.288 179.154 176.870 -0.007 0.000 1.132 8 L CA 1.242 56.079 54.840 -0.005 0.000 0.850 8 L CB -0.105 41.949 42.059 -0.007 0.000 0.966 8 L HN 0.374 nan 8.230 nan 0.000 0.454 9 K N 0.904 121.301 120.400 -0.005 0.000 2.287 9 K HA 0.048 4.368 4.320 0.001 0.000 0.199 9 K C 0.950 177.566 176.600 0.027 0.000 1.061 9 K CA -0.212 56.072 56.287 -0.004 0.000 0.976 9 K CB 0.350 32.846 32.500 -0.006 0.000 0.898 9 K HN 0.137 nan 8.250 nan 0.000 0.492 10 R N 1.354 121.870 120.500 0.027 0.000 2.756 10 R HA 0.052 4.393 4.340 0.001 0.000 0.264 10 R C -0.234 176.124 176.300 0.096 0.000 1.026 10 R CA 0.154 56.280 56.100 0.043 0.000 1.121 10 R CB -0.007 30.281 30.300 -0.019 0.000 0.999 10 R HN 0.303 nan 8.270 nan 0.000 0.449 11 H N -1.527 117.487 119.070 -0.094 0.000 3.014 11 H HA 0.254 4.810 4.556 0.001 0.000 0.337 11 H C -1.516 173.750 175.328 -0.103 0.000 1.320 11 H CA -1.102 54.887 56.048 -0.099 0.000 1.128 11 H CB 1.069 30.751 29.762 -0.133 0.000 1.862 11 H HN 0.568 nan 8.280 nan 0.000 0.536 12 S N 1.597 117.180 115.700 -0.195 0.000 2.414 12 S HA 0.148 4.618 4.470 0.001 0.000 0.290 12 S C -0.118 174.275 174.600 -0.345 0.000 1.160 12 S CA -0.213 57.856 58.200 -0.219 0.000 1.069 12 S CB -0.243 62.926 63.200 -0.052 0.000 1.012 12 S HN 0.515 nan 8.310 nan 0.000 0.510 13 T N 5.121 119.359 114.554 -0.526 0.000 2.853 13 T HA 0.071 4.421 4.350 0.001 0.000 0.298 13 T C 1.211 175.702 174.700 -0.349 0.000 0.978 13 T CA -0.237 61.518 62.100 -0.574 0.000 1.152 13 T CB 0.384 68.686 68.868 -0.944 0.000 0.914 13 T HN 0.381 nan 8.240 nan 0.000 0.539 14 K N 1.262 121.448 120.400 -0.356 0.000 2.361 14 K HA 0.382 4.703 4.320 0.001 0.000 0.194 14 K C 0.521 177.042 176.600 -0.131 0.000 1.032 14 K CA 0.094 56.208 56.287 -0.288 0.000 1.048 14 K CB 0.658 32.686 32.500 -0.787 0.000 0.842 14 K HN 0.666 nan 8.250 nan 0.000 0.526 15 A N 0.767 123.467 122.820 -0.200 0.000 2.513 15 A HA 0.647 4.968 4.320 0.001 0.000 0.296 15 A C -1.429 176.069 177.584 -0.143 0.000 1.052 15 A CA -0.720 51.302 52.037 -0.026 0.000 0.714 15 A CB 0.677 19.703 19.000 0.043 0.000 1.279 15 A HN 0.009 nan 8.150 nan 0.000 0.397 16 F N 0.979 120.965 119.950 0.059 0.000 2.470 16 F HA 0.464 4.991 4.527 0.000 0.000 0.329 16 F C 0.433 176.263 175.800 0.050 0.000 1.072 16 F CA -0.383 57.653 58.000 0.060 0.000 0.989 16 F CB 1.674 40.698 39.000 0.040 0.000 1.193 16 F HN 0.563 nan 8.300 nan 0.000 0.481 17 D N 1.775 122.312 120.400 0.227 0.000 2.411 17 D HA 0.277 4.918 4.640 0.001 0.000 0.225 17 D C 0.753 177.142 176.300 0.148 0.000 1.156 17 D CA 0.018 54.097 54.000 0.131 0.000 0.874 17 D CB 1.483 42.321 40.800 0.063 0.000 1.034 17 D HN 0.649 nan 8.370 nan 0.000 0.502 18 A N 2.970 125.860 122.820 0.115 0.000 2.178 18 A HA -0.137 4.184 4.320 0.001 0.000 0.218 18 A C 1.929 179.553 177.584 0.065 0.000 1.157 18 A CA 1.485 53.572 52.037 0.084 0.000 0.689 18 A CB -0.240 18.796 19.000 0.059 0.000 0.787 18 A HN 0.549 nan 8.150 nan 0.000 0.465 19 S N -1.011 114.725 115.700 0.060 0.000 2.524 19 S HA 0.127 4.597 4.470 0.001 0.000 0.216 19 S C 0.634 175.265 174.600 0.051 0.000 0.987 19 S CA -0.046 58.179 58.200 0.042 0.000 0.909 19 S CB -0.090 63.124 63.200 0.024 0.000 0.781 19 S HN 0.470 nan 8.310 nan 0.000 0.521 20 K N 2.498 122.951 120.400 0.087 0.000 2.290 20 K HA 0.307 4.628 4.320 0.001 0.000 0.250 20 K C -0.596 176.133 176.600 0.216 0.000 1.092 20 K CA -0.453 55.907 56.287 0.123 0.000 1.006 20 K CB 0.586 33.154 32.500 0.114 0.000 1.549 20 K HN 0.092 nan 8.250 nan 0.000 0.436 21 K N 2.114 122.601 120.400 0.147 0.000 2.154 21 K HA 0.304 4.624 4.320 0.001 0.000 0.264 21 K C 0.553 177.248 176.600 0.159 0.000 1.008 21 K CA -0.494 55.884 56.287 0.152 0.000 0.937 21 K CB 1.031 33.597 32.500 0.110 0.000 1.002 21 K HN 0.356 nan 8.250 nan 0.000 0.469 22 L N 1.389 122.691 121.223 0.131 0.000 2.452 22 L HA 0.104 4.445 4.340 0.001 0.000 0.267 22 L C 1.275 178.163 176.870 0.030 0.000 1.188 22 L CA -0.293 54.557 54.840 0.016 0.000 0.821 22 L CB 0.316 42.233 42.059 -0.237 0.000 1.102 22 L HN 0.748 nan 8.230 nan 0.000 0.470 23 T N -1.349 113.207 114.554 0.003 0.000 2.788 23 T HA 0.307 4.657 4.350 0.001 0.000 0.287 23 T C 1.101 175.791 174.700 -0.016 0.000 1.007 23 T CA -0.192 61.912 62.100 0.005 0.000 1.005 23 T CB 1.406 70.274 68.868 -0.001 0.000 1.012 23 T HN 0.649 nan 8.240 nan 0.000 0.530 24 A N -0.059 122.760 122.820 -0.001 0.000 1.972 24 A HA -0.061 4.259 4.320 0.001 0.000 0.219 24 A C 2.287 179.855 177.584 -0.027 0.000 1.169 24 A CA 1.791 53.826 52.037 -0.003 0.000 0.635 24 A CB -1.080 17.924 19.000 0.006 0.000 0.810 24 A HN 1.029 nan 8.150 nan 0.000 0.446 25 E N -0.227 119.955 120.200 -0.029 0.000 2.106 25 E HA -0.194 4.157 4.350 0.001 0.000 0.192 25 E C 1.871 178.434 176.600 -0.061 0.000 0.984 25 E CA 1.214 57.592 56.400 -0.038 0.000 0.806 25 E CB -0.086 29.596 29.700 -0.031 0.000 0.750 25 E HN 0.755 nan 8.360 nan 0.000 0.458 26 E N -0.010 120.145 120.200 -0.076 0.000 2.150 26 E HA -0.160 4.190 4.350 0.001 0.000 0.193 26 E C 1.977 178.479 176.600 -0.164 0.000 0.985 26 E CA 0.744 57.075 56.400 -0.114 0.000 0.814 26 E CB -0.059 29.571 29.700 -0.117 0.000 0.752 26 E HN 0.301 nan 8.360 nan 0.000 0.466 27 A N 1.590 124.301 122.820 -0.181 0.000 1.902 27 A HA -0.206 4.114 4.320 0.001 0.000 0.217 27 A C 2.007 179.524 177.584 -0.112 0.000 1.181 27 A CA 1.211 53.120 52.037 -0.212 0.000 0.623 27 A CB -0.240 18.688 19.000 -0.121 0.000 0.818 27 A HN 0.051 nan 8.150 nan 0.000 0.443 28 E N 0.266 120.421 120.200 -0.074 0.000 2.077 28 E HA -0.155 4.195 4.350 0.001 0.000 0.193 28 E C 1.958 178.524 176.600 -0.057 0.000 0.989 28 E CA 1.262 57.632 56.400 -0.052 0.000 0.800 28 E CB -0.299 29.380 29.700 -0.035 0.000 0.746 28 E HN 0.662 nan 8.360 nan 0.000 0.452 29 K N 0.643 121.000 120.400 -0.071 0.000 2.097 29 K HA -0.076 4.244 4.320 0.001 0.000 0.205 29 K C 2.380 178.938 176.600 -0.071 0.000 1.050 29 K CA 1.329 57.572 56.287 -0.073 0.000 0.938 29 K CB -0.332 32.117 32.500 -0.086 0.000 0.718 29 K HN 0.252 nan 8.250 nan 0.000 0.442 30 I N -1.230 119.292 120.570 -0.080 0.000 2.394 30 I HA -0.196 3.974 4.170 0.001 0.000 0.251 30 I C 1.666 177.788 176.117 0.009 0.000 1.136 30 I CA 1.326 62.624 61.300 -0.003 0.000 1.425 30 I CB -0.194 37.821 38.000 0.024 0.000 1.079 30 I HN -0.050 nan 8.210 nan 0.000 0.425 31 K N 0.982 121.334 120.400 -0.081 0.000 2.155 31 K HA -0.040 4.280 4.320 0.001 0.000 0.203 31 K C 2.080 178.612 176.600 -0.112 0.000 1.052 31 K CA 1.758 57.953 56.287 -0.154 0.000 0.948 31 K CB -0.207 32.224 32.500 -0.115 0.000 0.728 31 K HN 0.363 nan 8.250 nan 0.000 0.448 32 T N 1.970 116.508 114.554 -0.027 0.000 2.821 32 T HA -0.052 4.298 4.350 0.001 0.000 0.267 32 T C 1.828 176.583 174.700 0.092 0.000 1.046 32 T CA 0.824 62.969 62.100 0.075 0.000 1.139 32 T CB -0.072 68.817 68.868 0.035 0.000 0.871 32 T HN 0.103 nan 8.240 nan 0.000 0.454 33 L N 0.389 121.622 121.223 0.017 0.000 2.046 33 L HA -0.049 4.291 4.340 0.001 0.000 0.208 33 L C 2.414 179.251 176.870 -0.054 0.000 1.077 33 L CA 1.139 56.000 54.840 0.036 0.000 0.747 33 L CB -0.530 41.570 42.059 0.067 0.000 0.896 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 L N -0.767 120.293 121.223 -0.272 0.000 2.017 34 L HA -0.260 4.080 4.340 0.001 0.000 0.208 34 L C 2.698 179.167 176.870 -0.669 0.000 1.073 34 L CA 1.432 55.771 54.840 -0.835 0.000 0.745 34 L CB -0.580 40.561 42.059 -1.530 0.000 0.894 34 L HN 0.374 nan 8.230 nan 0.000 0.432 35 Q N -0.309 119.286 119.800 -0.340 0.000 2.079 35 Q HA -0.215 4.126 4.340 0.001 0.000 0.200 35 Q C 1.704 177.609 176.000 -0.157 0.000 0.974 35 Q CA 1.723 57.430 55.803 -0.160 0.000 0.840 35 Q CB -0.064 28.603 28.738 -0.119 0.000 0.898 35 Q HN 0.501 nan 8.270 nan 0.000 0.430 36 Y N 0.527 120.827 120.300 0.000 0.000 2.471 36 Y HA 0.183 4.734 4.550 0.001 0.000 0.286 36 Y C 0.769 176.718 175.900 0.081 0.000 1.188 36 Y CA -0.059 58.075 58.100 0.057 0.000 1.286 36 Y CB 0.439 38.912 38.460 0.021 0.000 1.072 36 Y HN -0.004 nan 8.280 nan 0.000 0.517 37 S N 2.403 118.178 115.700 0.124 0.000 2.568 37 S HA 0.121 4.592 4.470 0.001 0.000 0.282 37 S C -1.993 172.789 174.600 0.304 0.000 1.338 37 S CA -1.346 56.938 58.200 0.139 0.000 1.045 37 S CB 0.386 63.562 63.200 -0.041 0.000 0.873 37 S HN 0.106 nan 8.310 nan 0.000 0.516 38 P HA 0.394 nan 4.420 nan 0.000 0.277 38 P C -1.197 176.276 177.300 0.289 0.000 1.271 38 P CA -0.478 62.760 63.100 0.229 0.000 0.795 38 P CB 0.944 32.732 31.700 0.146 0.000 1.101 39 S N -2.346 113.442 115.700 0.147 0.000 2.565 39 S HA 0.253 4.723 4.470 0.001 0.000 0.274 39 S C -0.635 173.937 174.600 -0.047 0.000 1.144 39 S CA -0.859 57.361 58.200 0.032 0.000 0.849 39 S CB 0.500 63.609 63.200 -0.152 0.000 1.103 39 S HN 0.432 nan 8.310 nan 0.000 0.455 40 S N 2.059 117.697 115.700 -0.103 0.000 2.575 40 S HA 0.345 4.815 4.470 0.001 0.000 0.295 40 S C 1.368 175.956 174.600 -0.021 0.000 1.267 40 S CA 1.276 59.446 58.200 -0.049 0.000 1.074 40 S CB -0.990 62.257 63.200 0.077 0.000 0.829 40 S HN 2.485 nan 8.310 nan 0.000 0.497 41 T N 2.117 116.668 114.554 -0.005 0.000 4.386 41 T HA -0.324 4.026 4.350 0.001 0.000 0.320 41 T C 0.351 175.083 174.700 0.052 0.000 0.916 41 T CA 1.587 63.729 62.100 0.070 0.000 2.028 41 T CB -2.699 66.282 68.868 0.188 0.000 1.935 41 T HN 1.306 nan 8.240 nan 0.000 0.894 42 N N -0.252 118.448 118.700 0.001 0.000 2.725 42 N HA -0.251 4.490 4.740 0.001 0.000 0.249 42 N C 1.092 176.550 175.510 -0.088 0.000 1.103 42 N CA 1.997 55.032 53.050 -0.026 0.000 0.707 42 N CB -1.513 36.981 38.487 0.012 0.000 1.043 42 N HN 1.258 nan 8.380 nan 0.000 0.553 43 S N -0.838 114.786 115.700 -0.128 0.000 2.419 43 S HA -0.201 4.269 4.470 0.001 0.000 0.233 43 S C 0.712 175.188 174.600 -0.207 0.000 1.016 43 S CA 1.222 59.349 58.200 -0.123 0.000 0.974 43 S CB -0.322 62.752 63.200 -0.210 0.000 0.786 43 S HN 0.552 nan 8.310 nan 0.000 0.492 44 Q N 1.430 120.856 119.800 -0.623 0.000 2.417 44 Q HA -0.120 4.220 4.340 0.001 0.000 0.350 44 Q C -2.222 173.184 176.000 -0.991 0.000 1.364 44 Q CA 0.491 55.483 55.803 -1.352 0.000 1.024 44 Q CB -1.497 26.924 28.738 -0.529 0.000 1.235 44 Q HN 0.598 nan 8.270 nan 0.000 0.388 45 P HA 0.017 nan 4.420 nan 0.000 0.220 45 P C -0.982 176.118 177.300 -0.333 0.000 1.778 45 P CA 0.282 63.068 63.100 -0.523 0.000 0.912 45 P CB -0.664 30.777 31.700 -0.431 0.000 1.861 46 W N -0.499 120.685 121.300 -0.194 0.000 3.047 46 W HA 0.720 5.380 4.660 0.000 0.000 0.341 46 W C -1.594 174.494 176.519 -0.718 0.000 1.225 46 W CA -1.423 55.660 57.345 -0.437 0.000 1.150 46 W CB 0.220 29.363 29.460 -0.529 0.000 1.470 46 W HN -0.007 nan 8.180 nan 0.000 0.578 47 H N -0.242 118.251 119.070 -0.962 0.000 2.996 47 H HA 0.666 5.222 4.556 0.000 0.000 0.368 47 H C -1.991 172.555 175.328 -1.303 0.000 1.185 47 H CA -1.336 54.003 56.048 -1.181 0.000 1.160 47 H CB 1.550 30.260 29.762 -1.753 0.000 1.820 47 H HN 0.318 nan 8.280 nan 0.000 0.547 48 F N 3.768 123.157 119.950 -0.935 0.000 2.540 48 F HA 0.465 4.993 4.527 0.001 0.000 0.317 48 F C -0.473 174.926 175.800 -0.667 0.000 1.104 48 F CA -0.778 56.758 58.000 -0.774 0.000 0.913 48 F CB 1.434 39.924 39.000 -0.850 0.000 1.170 48 F HN 0.276 nan 8.300 nan 0.000 0.450 49 I N 3.591 123.939 120.570 -0.371 0.000 2.321 49 I HA 0.391 4.561 4.170 0.001 0.000 0.291 49 I C -0.836 175.089 176.117 -0.321 0.000 0.998 49 I CA -0.836 60.255 61.300 -0.348 0.000 1.227 49 I CB 1.456 39.144 38.000 -0.519 0.000 1.368 49 I HN 0.265 nan 8.210 nan 0.000 0.466 50 V N 6.597 126.369 119.914 -0.237 0.000 2.293 50 V HA 0.459 4.579 4.120 0.001 0.000 0.275 50 V C 0.436 176.443 176.094 -0.144 0.000 1.021 50 V CA -0.559 61.629 62.300 -0.187 0.000 0.815 50 V CB 1.101 32.843 31.823 -0.136 0.000 1.025 50 V HN 0.805 nan 8.190 nan 0.000 0.448 51 A N 3.597 126.318 122.820 -0.166 0.000 2.252 51 A HA 0.641 4.961 4.320 0.001 0.000 0.309 51 A C 0.920 178.371 177.584 -0.222 0.000 1.285 51 A CA 0.189 52.138 52.037 -0.146 0.000 0.900 51 A CB 0.765 19.697 19.000 -0.113 0.000 1.157 51 A HN 0.978 nan 8.150 nan 0.000 0.536 52 S N 0.934 116.469 115.700 -0.275 0.000 2.589 52 S HA 0.103 4.573 4.470 0.001 0.000 0.235 52 S C 0.867 175.307 174.600 -0.267 0.000 1.051 52 S CA 0.578 58.494 58.200 -0.475 0.000 0.978 52 S CB -0.553 62.156 63.200 -0.818 0.000 0.929 52 S HN 1.062 nan 8.310 nan 0.000 0.523 53 T N 0.478 114.940 114.554 -0.153 0.000 2.882 53 T HA 0.421 4.772 4.350 0.001 0.000 0.287 53 T C 0.848 175.504 174.700 -0.074 0.000 1.014 53 T CA -0.493 61.551 62.100 -0.092 0.000 1.049 53 T CB 0.892 69.727 68.868 -0.054 0.000 1.001 53 T HN -0.045 nan 8.240 nan 0.000 0.525 54 E N 1.150 121.319 120.200 -0.053 0.000 2.077 54 E HA -0.137 4.213 4.350 0.001 0.000 0.193 54 E C 2.009 178.593 176.600 -0.028 0.000 0.989 54 E CA 1.477 57.853 56.400 -0.039 0.000 0.800 54 E CB -0.172 29.512 29.700 -0.027 0.000 0.746 54 E HN 0.832 nan 8.360 nan 0.000 0.452 55 E N 0.060 120.247 120.200 -0.023 0.000 2.150 55 E HA -0.100 4.250 4.350 0.001 0.000 0.193 55 E C 2.140 178.739 176.600 -0.003 0.000 0.985 55 E CA 0.868 57.258 56.400 -0.017 0.000 0.814 55 E CB -0.194 29.493 29.700 -0.021 0.000 0.752 55 E HN 0.286 nan 8.360 nan 0.000 0.466 56 G N 1.885 110.690 108.800 0.007 0.000 2.404 56 G HA2 -0.263 3.697 3.960 0.001 0.000 0.215 56 G HA3 -0.263 3.697 3.960 0.001 0.000 0.215 56 G C 1.506 176.449 174.900 0.072 0.000 1.174 56 G CA 0.557 45.695 45.100 0.064 0.000 0.780 56 G HN 0.110 nan 8.290 nan 0.000 0.537 57 K N 0.571 120.968 120.400 -0.005 0.000 2.148 57 K HA 0.097 4.417 4.320 0.001 0.000 0.204 57 K C 2.882 179.480 176.600 -0.002 0.000 1.050 57 K CA 0.849 57.119 56.287 -0.028 0.000 0.942 57 K CB -0.157 32.299 32.500 -0.074 0.000 0.724 57 K HN 0.268 nan 8.250 nan 0.000 0.446 58 A N 1.575 124.395 122.820 0.001 0.000 1.969 58 A HA -0.151 4.169 4.320 0.001 0.000 0.218 58 A C 2.010 179.604 177.584 0.018 0.000 1.169 58 A CA 1.159 53.197 52.037 0.003 0.000 0.635 58 A CB -0.290 18.707 19.000 -0.006 0.000 0.810 58 A HN 0.196 nan 8.150 nan 0.000 0.445 59 R N -0.765 119.755 120.500 0.033 0.000 2.092 59 R HA -0.047 4.293 4.340 0.001 0.000 0.231 59 R C 1.996 178.386 176.300 0.150 0.000 1.119 59 R CA 1.365 57.477 56.100 0.020 0.000 0.970 59 R CB -0.452 29.793 30.300 -0.091 0.000 0.864 59 R HN 0.390 nan 8.270 nan 0.000 0.440 60 V N 1.031 121.078 119.914 0.222 0.000 2.358 60 V HA -0.187 3.933 4.120 0.001 0.000 0.246 60 V C 2.363 178.490 176.094 0.054 0.000 1.047 60 V CA 1.849 64.249 62.300 0.166 0.000 1.035 60 V CB -0.658 31.161 31.823 -0.007 0.000 0.658 60 V HN 0.382 nan 8.190 nan 0.000 0.452 61 A N -0.417 122.417 122.820 0.023 0.000 2.131 61 A HA -0.245 4.076 4.320 0.001 0.000 0.220 61 A C 2.210 179.815 177.584 0.036 0.000 1.158 61 A CA 1.698 53.740 52.037 0.008 0.000 0.665 61 A CB -0.503 18.498 19.000 0.001 0.000 0.795 61 A HN 0.574 nan 8.150 nan 0.000 0.460 62 K N 0.341 120.772 120.400 0.051 0.000 2.209 62 K HA -0.117 4.204 4.320 0.001 0.000 0.204 62 K C 2.170 178.823 176.600 0.088 0.000 1.048 62 K CA 1.407 57.728 56.287 0.057 0.000 0.940 62 K CB -0.155 32.371 32.500 0.043 0.000 0.729 62 K HN 0.700 nan 8.250 nan 0.000 0.451 63 S N 0.504 116.270 115.700 0.109 0.000 2.481 63 S HA -0.003 4.468 4.470 0.001 0.000 0.231 63 S C 1.438 176.141 174.600 0.171 0.000 0.996 63 S CA 0.518 58.817 58.200 0.165 0.000 0.942 63 S CB 0.043 63.380 63.200 0.228 0.000 0.768 63 S HN 0.198 nan 8.310 nan 0.000 0.520 64 A N 1.332 124.221 122.820 0.114 0.000 3.117 64 A HA 0.760 5.080 4.320 0.001 0.000 0.255 64 A C 0.718 178.393 177.584 0.151 0.000 1.583 64 A CA -0.117 51.988 52.037 0.113 0.000 1.234 64 A CB -1.140 17.870 19.000 0.017 0.000 1.076 64 A HN 0.716 nan 8.150 nan 0.000 0.653 65 A N -0.557 122.382 122.820 0.199 0.000 2.242 65 A HA 0.789 5.109 4.320 0.001 0.000 0.304 65 A C 1.356 179.011 177.584 0.118 0.000 1.100 65 A CA 0.288 52.409 52.037 0.141 0.000 0.860 65 A CB -0.244 18.825 19.000 0.116 0.000 1.168 65 A HN 2.180 nan 8.150 nan 0.000 0.503 66 G N -0.199 108.634 108.800 0.055 0.000 2.611 66 G HA2 -0.329 3.631 3.960 0.001 0.000 0.301 66 G HA3 -0.329 3.631 3.960 0.001 0.000 0.301 66 G C 1.173 176.069 174.900 -0.007 0.000 1.233 66 G CA 1.925 47.023 45.100 -0.002 0.000 0.993 66 G HN 2.180 nan 8.290 nan 0.000 0.553 67 T N -2.587 111.901 114.554 -0.110 0.000 3.051 67 T HA 0.049 4.400 4.350 0.001 0.000 0.269 67 T C 1.808 176.586 174.700 0.130 0.000 1.127 67 T CA 2.117 64.197 62.100 -0.033 0.000 1.107 67 T CB -0.156 68.641 68.868 -0.119 0.000 0.898 67 T HN 0.547 nan 8.240 nan 0.000 0.517 68 Y N 0.569 120.940 120.300 0.117 0.000 2.529 68 Y HA 0.391 4.941 4.550 -0.000 0.000 0.290 68 Y C 2.284 178.066 175.900 -0.197 0.000 1.177 68 Y CA -1.344 56.705 58.100 -0.086 0.000 1.305 68 Y CB -0.788 37.627 38.460 -0.076 0.000 1.047 68 Y HN 0.174 nan 8.280 nan 0.000 0.522 69 V N 0.947 120.940 119.914 0.131 0.000 2.828 69 V HA -0.290 3.830 4.120 0.001 0.000 0.260 69 V C 2.031 178.189 176.094 0.107 0.000 1.101 69 V CA 1.726 64.086 62.300 0.100 0.000 1.123 69 V CB -0.828 31.066 31.823 0.120 0.000 0.704 69 V HN 0.513 nan 8.190 nan 0.000 0.493 70 F N 0.012 120.052 119.950 0.149 0.000 2.641 70 F HA 0.081 4.607 4.527 -0.000 0.000 0.298 70 F C 1.615 177.509 175.800 0.156 0.000 1.146 70 F CA 1.068 59.156 58.000 0.146 0.000 1.464 70 F CB -0.718 38.369 39.000 0.145 0.000 1.101 70 F HN 0.198 nan 8.300 nan 0.000 0.585 71 N N 0.587 119.067 118.700 -0.365 0.000 2.205 71 N HA -0.033 4.707 4.740 0.001 0.000 0.201 71 N C 1.633 177.102 175.510 -0.068 0.000 1.128 71 N CA 0.379 53.292 53.050 -0.227 0.000 0.867 71 N CB -0.057 38.194 38.487 -0.394 0.000 0.996 71 N HN 0.578 nan 8.380 nan 0.000 0.503 72 E N 1.689 121.874 120.200 -0.025 0.000 2.038 72 E HA -0.130 4.220 4.350 0.001 0.000 0.195 72 E C 1.570 178.188 176.600 0.029 0.000 1.000 72 E CA 1.010 57.416 56.400 0.009 0.000 0.803 72 E CB 0.208 29.929 29.700 0.035 0.000 0.750 72 E HN 0.129 nan 8.360 nan 0.000 0.448 73 R N 0.441 120.981 120.500 0.067 0.000 2.127 73 R HA -0.136 4.205 4.340 0.001 0.000 0.238 73 R C 2.341 178.699 176.300 0.096 0.000 1.134 73 R CA 1.354 57.506 56.100 0.085 0.000 0.975 73 R CB -0.225 30.146 30.300 0.119 0.000 0.865 73 R HN 0.209 nan 8.270 nan 0.000 0.447 74 K N 0.143 120.613 120.400 0.117 0.000 2.057 74 K HA -0.088 4.233 4.320 0.001 0.000 0.207 74 K C 2.173 178.728 176.600 -0.074 0.000 1.049 74 K CA 1.534 57.913 56.287 0.153 0.000 0.931 74 K CB -0.095 32.523 32.500 0.196 0.000 0.714 74 K HN 0.141 nan 8.250 nan 0.000 0.440 75 M N 0.391 119.946 119.600 -0.075 0.000 2.254 75 M HA -0.095 4.386 4.480 0.001 0.000 0.265 75 M C 1.994 178.225 176.300 -0.115 0.000 1.066 75 M CA 1.367 56.589 55.300 -0.130 0.000 1.123 75 M CB -0.146 32.393 32.600 -0.101 0.000 1.388 75 M HN 0.099 nan 8.290 nan 0.000 0.425 76 L N -0.411 120.778 121.223 -0.057 0.000 2.095 76 L HA -0.136 4.204 4.340 0.001 0.000 0.204 76 L C 1.698 178.544 176.870 -0.040 0.000 1.080 76 L CA 0.708 55.525 54.840 -0.038 0.000 0.759 76 L CB -0.562 41.496 42.059 -0.002 0.000 0.914 76 L HN 0.237 nan 8.230 nan 0.000 0.439 77 D N 0.590 120.981 120.400 -0.016 0.000 2.289 77 D HA 0.061 4.702 4.640 0.001 0.000 0.207 77 D C 1.064 177.348 176.300 -0.027 0.000 0.966 77 D CA 0.455 54.472 54.000 0.027 0.000 0.868 77 D CB 0.035 40.915 40.800 0.133 0.000 0.943 77 D HN 0.204 nan 8.370 nan 0.000 0.514 78 A N 0.584 123.243 122.820 -0.268 0.000 2.425 78 A HA 0.179 4.500 4.320 0.001 0.000 0.242 78 A C 1.665 179.135 177.584 -0.190 0.000 1.077 78 A CA 0.188 51.936 52.037 -0.482 0.000 0.781 78 A CB 0.756 19.132 19.000 -1.040 0.000 1.020 78 A HN 0.055 nan 8.150 nan 0.000 0.494 79 S N 0.292 115.951 115.700 -0.069 0.000 2.348 79 S HA -0.078 4.393 4.470 0.001 0.000 0.221 79 S C 0.608 175.217 174.600 0.014 0.000 1.033 79 S CA 1.517 59.755 58.200 0.063 0.000 1.010 79 S CB -0.428 62.903 63.200 0.218 0.000 0.891 79 S HN 0.808 nan 8.310 nan 0.000 0.442 80 H N -1.155 117.830 119.070 -0.142 0.000 2.690 80 H HA 0.670 5.226 4.556 0.000 0.000 0.368 80 H C -1.211 174.011 175.328 -0.177 0.000 1.150 80 H CA -0.564 55.404 56.048 -0.133 0.000 1.174 80 H CB 1.864 31.567 29.762 -0.097 0.000 1.684 80 H HN 0.042 nan 8.280 nan 0.000 0.538 81 V N 3.414 123.270 119.914 -0.095 0.000 2.443 81 V HA 0.278 4.398 4.120 0.001 0.000 0.293 81 V C -0.573 175.416 176.094 -0.174 0.000 1.021 81 V CA -0.784 61.424 62.300 -0.153 0.000 0.848 81 V CB 1.724 33.433 31.823 -0.190 0.000 0.998 81 V HN 0.510 nan 8.190 nan 0.000 0.424 82 V N 5.690 125.499 119.914 -0.175 0.000 2.407 82 V HA 0.420 4.541 4.120 0.001 0.000 0.278 82 V C -0.010 175.922 176.094 -0.270 0.000 1.037 82 V CA -0.584 61.534 62.300 -0.303 0.000 0.900 82 V CB 1.785 33.307 31.823 -0.502 0.000 0.983 82 V HN 0.591 nan 8.190 nan 0.000 0.459 83 V N 5.750 125.457 119.914 -0.345 0.000 2.328 83 V HA 0.391 4.512 4.120 0.001 0.000 0.278 83 V C -0.359 175.585 176.094 -0.249 0.000 1.021 83 V CA -0.401 61.725 62.300 -0.291 0.000 0.838 83 V CB 0.804 32.390 31.823 -0.394 0.000 0.999 83 V HN 0.637 nan 8.190 nan 0.000 0.447 84 F N 3.875 123.682 119.950 -0.238 0.000 2.444 84 F HA 0.400 4.927 4.527 0.000 0.000 0.360 84 F C 0.706 176.390 175.800 -0.192 0.000 1.106 84 F CA -0.128 57.769 58.000 -0.171 0.000 1.170 84 F CB 0.503 39.396 39.000 -0.178 0.000 1.113 84 F HN 0.390 nan 8.300 nan 0.000 0.521 85 C N 2.626 121.821 119.300 -0.175 0.000 2.493 85 C HA 0.916 5.376 4.460 0.001 0.000 0.326 85 C C 0.283 175.236 174.990 -0.062 0.000 1.200 85 C CA -0.984 57.971 59.018 -0.104 0.000 1.739 85 C CB 0.877 28.509 27.740 -0.180 0.000 2.300 85 C HN 0.925 nan 8.230 nan 0.000 0.500 86 A N 1.933 124.798 122.820 0.075 0.000 2.337 86 A HA 0.697 5.017 4.320 0.001 0.000 0.331 86 A C -0.470 177.216 177.584 0.170 0.000 1.137 86 A CA -0.593 51.502 52.037 0.096 0.000 0.807 86 A CB 0.566 19.616 19.000 0.084 0.000 1.250 86 A HN 0.890 nan 8.150 nan 0.000 0.468 87 K N 0.258 120.702 120.400 0.074 0.000 2.319 87 K HA 0.198 4.519 4.320 0.001 0.000 0.265 87 K C 1.154 177.690 176.600 -0.107 0.000 1.000 87 K CA 0.704 56.926 56.287 -0.108 0.000 0.943 87 K CB 0.508 32.801 32.500 -0.344 0.000 0.950 87 K HN 0.827 nan 8.250 nan 0.000 0.485 88 T N -1.598 112.854 114.554 -0.170 0.000 3.054 88 T HA 0.202 4.553 4.350 0.001 0.000 0.259 88 T C 0.430 175.084 174.700 -0.078 0.000 1.092 88 T CA -0.005 62.039 62.100 -0.094 0.000 1.121 88 T CB 0.268 69.077 68.868 -0.100 0.000 0.912 88 T HN 0.542 nan 8.240 nan 0.000 0.489 89 A N 0.814 123.564 122.820 -0.116 0.000 2.566 89 A HA 0.713 5.033 4.320 0.001 0.000 0.297 89 A C -1.049 176.491 177.584 -0.073 0.000 1.059 89 A CA -0.968 51.031 52.037 -0.063 0.000 0.691 89 A CB 1.331 20.297 19.000 -0.057 0.000 1.282 89 A HN 0.225 nan 8.150 nan 0.000 0.401 90 M N 3.679 123.284 119.600 0.008 0.000 2.135 90 M HA 0.314 4.794 4.480 0.001 0.000 0.345 90 M C -0.496 175.846 176.300 0.071 0.000 1.340 90 M CA -0.904 54.425 55.300 0.050 0.000 1.162 90 M CB -0.203 32.502 32.600 0.175 0.000 1.570 90 M HN 0.694 nan 8.290 nan 0.000 0.454 91 D N 2.649 123.090 120.400 0.069 0.000 2.229 91 D HA 0.184 4.825 4.640 0.001 0.000 0.249 91 D C -0.267 176.123 176.300 0.150 0.000 1.027 91 D CA -0.460 53.593 54.000 0.087 0.000 0.923 91 D CB 0.889 41.723 40.800 0.056 0.000 1.174 91 D HN 0.468 nan 8.370 nan 0.000 0.443 92 D N 1.017 121.488 120.400 0.120 0.000 2.149 92 D HA -0.158 4.483 4.640 0.001 0.000 0.198 92 D C 1.989 178.379 176.300 0.150 0.000 0.990 92 D CA 1.709 55.789 54.000 0.134 0.000 0.839 92 D CB -0.382 40.481 40.800 0.105 0.000 0.948 92 D HN 0.622 nan 8.370 nan 0.000 0.460 93 A N 1.153 124.055 122.820 0.137 0.000 1.917 93 A HA -0.209 4.111 4.320 0.001 0.000 0.219 93 A C 2.166 179.850 177.584 0.167 0.000 1.182 93 A CA 1.382 53.497 52.037 0.129 0.000 0.633 93 A CB -1.219 17.854 19.000 0.120 0.000 0.819 93 A HN 0.458 nan 8.150 nan 0.000 0.448 94 W N 0.550 121.865 121.300 0.025 0.000 2.379 94 W HA -0.134 4.527 4.660 0.002 0.000 0.307 94 W C 1.739 178.283 176.519 0.041 0.000 1.200 94 W CA 1.605 58.963 57.345 0.021 0.000 1.297 94 W CB -0.284 29.175 29.460 -0.001 0.000 1.140 94 W HN 0.323 nan 8.180 nan 0.000 0.507 95 L N 0.449 121.787 121.223 0.192 0.000 2.083 95 L HA -0.238 4.102 4.340 0.001 0.000 0.209 95 L C 2.407 179.328 176.870 0.085 0.000 1.083 95 L CA 1.463 56.379 54.840 0.127 0.000 0.752 95 L CB -0.929 41.240 42.059 0.182 0.000 0.899 95 L HN -0.095 nan 8.230 nan 0.000 0.433 96 E N 0.213 120.467 120.200 0.089 0.000 2.072 96 E HA -0.156 4.194 4.350 0.001 0.000 0.191 96 E C 2.343 178.920 176.600 -0.040 0.000 0.985 96 E CA 0.998 57.429 56.400 0.051 0.000 0.801 96 E CB -0.004 29.718 29.700 0.036 0.000 0.750 96 E HN 0.133 nan 8.360 nan 0.000 0.452 97 R N -0.074 120.347 120.500 -0.131 0.000 2.083 97 R HA -0.105 4.235 4.340 0.001 0.000 0.237 97 R C 2.320 178.467 176.300 -0.255 0.000 1.137 97 R CA 1.269 57.226 56.100 -0.238 0.000 0.951 97 R CB -0.840 29.194 30.300 -0.444 0.000 0.851 97 R HN 0.176 nan 8.270 nan 0.000 0.434 98 V N 0.340 120.070 119.914 -0.307 0.000 2.287 98 V HA -0.205 3.916 4.120 0.001 0.000 0.248 98 V C 2.413 178.487 176.094 -0.033 0.000 1.053 98 V CA 1.743 63.918 62.300 -0.208 0.000 1.027 98 V CB -0.529 31.189 31.823 -0.175 0.000 0.646 98 V HN 0.152 nan 8.190 nan 0.000 0.447 99 V N 0.002 119.948 119.914 0.052 0.000 2.515 99 V HA -0.201 3.920 4.120 0.001 0.000 0.250 99 V C 2.151 178.345 176.094 0.167 0.000 1.058 99 V CA 2.265 64.671 62.300 0.176 0.000 1.064 99 V CB -0.433 31.504 31.823 0.189 0.000 0.675 99 V HN 0.602 nan 8.190 nan 0.000 0.461 100 D N -0.712 119.720 120.400 0.054 0.000 2.183 100 D HA -0.157 4.483 4.640 0.001 0.000 0.203 100 D C 2.061 178.380 176.300 0.031 0.000 0.969 100 D CA 1.312 55.336 54.000 0.040 0.000 0.842 100 D CB -0.064 40.730 40.800 -0.011 0.000 0.957 100 D HN 0.513 nan 8.370 nan 0.000 0.484 101 Q N 1.229 121.022 119.800 -0.012 0.000 2.083 101 Q HA -0.102 4.238 4.340 0.001 0.000 0.198 101 Q C 1.765 177.752 176.000 -0.023 0.000 0.969 101 Q CA 1.319 57.102 55.803 -0.034 0.000 0.838 101 Q CB -0.079 28.609 28.738 -0.083 0.000 0.900 101 Q HN 0.251 nan 8.270 nan 0.000 0.436 102 E N 0.046 120.242 120.200 -0.007 0.000 2.153 102 E HA -0.231 4.120 4.350 0.001 0.000 0.194 102 E C 1.779 178.285 176.600 -0.156 0.000 0.988 102 E CA 1.142 57.478 56.400 -0.106 0.000 0.811 102 E CB -0.023 29.608 29.700 -0.114 0.000 0.746 102 E HN 0.573 nan 8.360 nan 0.000 0.466 103 E N 0.718 120.979 120.200 0.101 0.000 2.047 103 E HA -0.170 4.180 4.350 0.001 0.000 0.191 103 E C 2.063 178.694 176.600 0.052 0.000 0.987 103 E CA 0.950 57.463 56.400 0.188 0.000 0.799 103 E CB -0.071 29.790 29.700 0.269 0.000 0.752 103 E HN 0.176 nan 8.360 nan 0.000 0.449 104 A N 1.188 124.026 122.820 0.030 0.000 1.978 104 A HA -0.182 4.139 4.320 0.001 0.000 0.220 104 A C 1.623 179.202 177.584 -0.009 0.000 1.170 104 A CA 1.775 53.818 52.037 0.011 0.000 0.636 104 A CB -0.353 18.649 19.000 0.005 0.000 0.810 104 A HN 0.292 nan 8.150 nan 0.000 0.448 105 D N -1.031 119.348 120.400 -0.035 0.000 2.349 105 D HA 0.239 4.879 4.640 0.001 0.000 0.224 105 D C 1.216 177.478 176.300 -0.064 0.000 1.029 105 D CA 1.027 55.002 54.000 -0.042 0.000 0.879 105 D CB -0.132 40.641 40.800 -0.045 0.000 0.906 105 D HN 0.602 nan 8.370 nan 0.000 0.528 106 G N 1.680 110.435 108.800 -0.074 0.000 2.182 106 G HA2 -0.351 3.610 3.960 0.001 0.000 0.248 106 G HA3 -0.351 3.610 3.960 0.001 0.000 0.248 106 G C 0.959 175.773 174.900 -0.145 0.000 1.042 106 G CA -0.120 44.936 45.100 -0.073 0.000 0.775 106 G HN 0.335 nan 8.290 nan 0.000 0.501 107 R N -1.375 118.925 120.500 -0.333 0.000 2.300 107 R HA 0.281 4.621 4.340 0.001 0.000 0.199 107 R C -0.064 175.927 176.300 -0.515 0.000 0.920 107 R CA 0.413 56.227 56.100 -0.477 0.000 1.046 107 R CB 0.228 30.128 30.300 -0.667 0.000 0.984 107 R HN 0.347 nan 8.270 nan 0.000 0.493 108 F N -0.292 119.671 119.950 0.021 0.000 2.482 108 F HA 0.339 4.867 4.527 0.000 0.000 0.331 108 F C 1.048 176.858 175.800 0.016 0.000 1.115 108 F CA -1.491 56.521 58.000 0.020 0.000 0.955 108 F CB 1.093 40.104 39.000 0.019 0.000 1.136 108 F HN -0.265 nan 8.300 nan 0.000 0.452 109 N N 0.260 119.084 118.700 0.207 0.000 2.333 109 N HA -0.025 4.715 4.740 0.001 0.000 0.178 109 N C 0.468 176.037 175.510 0.098 0.000 1.018 109 N CA 1.018 54.137 53.050 0.115 0.000 0.882 109 N CB 0.441 38.979 38.487 0.085 0.000 0.984 109 N HN 0.750 nan 8.380 nan 0.000 0.434 110 T N -3.058 111.557 114.554 0.103 0.000 2.865 110 T HA 0.402 4.753 4.350 0.001 0.000 0.294 110 T C -2.432 172.281 174.700 0.021 0.000 1.119 110 T CA -1.562 60.570 62.100 0.053 0.000 1.007 110 T CB 2.319 71.206 68.868 0.032 0.000 1.225 110 T HN -0.312 nan 8.240 nan 0.000 0.515 111 P HA 0.019 nan 4.420 nan 0.000 0.218 111 P C 1.085 178.331 177.300 -0.090 0.000 1.149 111 P CA 0.942 64.011 63.100 -0.051 0.000 0.817 111 P CB 0.090 31.770 31.700 -0.034 0.000 0.785 112 E N -0.198 119.969 120.200 -0.055 0.000 2.077 112 E HA -0.149 4.202 4.350 0.001 0.000 0.193 112 E C 2.126 178.674 176.600 -0.086 0.000 0.989 112 E CA 1.501 57.868 56.400 -0.056 0.000 0.800 112 E CB -1.023 28.662 29.700 -0.024 0.000 0.746 112 E HN 0.141 nan 8.360 nan 0.000 0.452 113 A N 1.147 123.924 122.820 -0.073 0.000 1.902 113 A HA -0.265 4.056 4.320 0.001 0.000 0.217 113 A C 2.090 179.439 177.584 -0.391 0.000 1.181 113 A CA 1.838 53.833 52.037 -0.070 0.000 0.623 113 A CB -0.441 18.626 19.000 0.111 0.000 0.818 113 A HN 0.143 nan 8.150 nan 0.000 0.443 114 K N -0.379 119.619 120.400 -0.670 0.000 2.057 114 K HA -0.042 4.278 4.320 0.001 0.000 0.206 114 K C 2.163 178.445 176.600 -0.529 0.000 1.050 114 K CA 1.150 56.719 56.287 -1.197 0.000 0.935 114 K CB -0.331 31.701 32.500 -0.779 0.000 0.715 114 K HN 0.344 nan 8.250 nan 0.000 0.439 115 A N 1.117 123.775 122.820 -0.271 0.000 1.902 115 A HA -0.103 4.217 4.320 0.001 0.000 0.217 115 A C 2.318 179.876 177.584 -0.044 0.000 1.181 115 A CA 1.866 53.839 52.037 -0.106 0.000 0.623 115 A CB -0.768 18.189 19.000 -0.072 0.000 0.818 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 A N 0.128 122.902 122.820 -0.076 0.000 1.902 116 A HA -0.210 4.111 4.320 0.001 0.000 0.217 116 A C 2.091 179.677 177.584 0.004 0.000 1.181 116 A CA 1.717 53.738 52.037 -0.026 0.000 0.623 116 A CB -0.684 18.306 19.000 -0.017 0.000 0.818 116 A HN 0.637 nan 8.150 nan 0.000 0.443 117 N N -0.886 117.796 118.700 -0.030 0.000 2.120 117 N HA -0.238 4.502 4.740 0.001 0.000 0.188 117 N C 1.767 177.340 175.510 0.104 0.000 1.024 117 N CA 1.876 54.969 53.050 0.072 0.000 0.852 117 N CB -0.351 38.206 38.487 0.117 0.000 1.003 117 N HN 0.693 nan 8.380 nan 0.000 0.424 118 H N 1.205 120.252 119.070 -0.038 0.000 2.321 118 H HA -0.025 4.532 4.556 0.001 0.000 0.300 118 H C 2.271 177.627 175.328 0.046 0.000 1.087 118 H CA 2.032 58.084 56.048 0.007 0.000 1.319 118 H CB -0.131 29.607 29.762 -0.039 0.000 1.379 118 H HN 0.116 nan 8.280 nan 0.000 0.501 119 K N -0.422 119.966 120.400 -0.019 0.000 2.057 119 K HA -0.111 4.210 4.320 0.001 0.000 0.207 119 K C 2.406 178.998 176.600 -0.013 0.000 1.049 119 K CA 1.294 57.548 56.287 -0.055 0.000 0.931 119 K CB -0.544 31.954 32.500 -0.003 0.000 0.714 119 K HN 0.441 nan 8.250 nan 0.000 0.440 120 G N 1.123 109.946 108.800 0.038 0.000 2.446 120 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 120 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 120 G C 1.569 176.619 174.900 0.249 0.000 1.168 120 G CA 0.943 46.109 45.100 0.111 0.000 0.771 120 G HN 0.338 nan 8.290 nan 0.000 0.551 121 R N -0.311 120.317 120.500 0.213 0.000 2.081 121 R HA -0.070 4.270 4.340 0.001 0.000 0.235 121 R C 2.636 179.047 176.300 0.185 0.000 1.131 121 R CA 1.868 58.126 56.100 0.262 0.000 0.960 121 R CB -0.526 29.882 30.300 0.180 0.000 0.856 121 R HN 0.320 nan 8.270 nan 0.000 0.436 122 T N 0.031 114.585 114.554 0.000 0.000 2.788 122 T HA -0.197 4.154 4.350 0.001 0.000 0.268 122 T C 1.277 175.977 174.700 -0.001 0.000 1.044 122 T CA 1.515 63.583 62.100 -0.052 0.000 1.139 122 T CB -0.409 68.338 68.868 -0.202 0.000 0.867 122 T HN 0.398 nan 8.240 nan 0.000 0.454 123 Y N 0.828 121.068 120.300 -0.101 0.000 2.114 123 Y HA -0.157 4.394 4.550 0.002 0.000 0.284 123 Y C 1.891 177.667 175.900 -0.206 0.000 1.143 123 Y CA 1.324 59.311 58.100 -0.188 0.000 1.135 123 Y CB -0.479 37.806 38.460 -0.291 0.000 0.980 123 Y HN 0.138 nan 8.280 nan 0.000 0.499 124 F N 0.060 120.022 119.950 0.020 0.000 2.102 124 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 124 F C 2.619 178.205 175.800 -0.357 0.000 1.105 124 F CA 1.409 59.324 58.000 -0.141 0.000 1.239 124 F CB -1.281 37.758 39.000 0.066 0.000 0.991 124 F HN 0.179 nan 8.300 nan 0.000 0.474 125 A N 0.072 122.911 122.820 0.032 0.000 1.865 125 A HA -0.234 4.087 4.320 0.001 0.000 0.217 125 A C 2.063 179.584 177.584 -0.105 0.000 1.191 125 A CA 2.208 54.248 52.037 0.005 0.000 0.623 125 A CB -1.021 18.086 19.000 0.179 0.000 0.826 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 D N -0.853 119.457 120.400 -0.150 0.000 2.149 126 D HA -0.175 4.465 4.640 0.001 0.000 0.198 126 D C 1.813 177.932 176.300 -0.302 0.000 0.990 126 D CA 1.459 55.344 54.000 -0.192 0.000 0.839 126 D CB -0.379 40.297 40.800 -0.208 0.000 0.948 126 D HN 0.545 nan 8.370 nan 0.000 0.460 127 M N -0.134 119.177 119.600 -0.482 0.000 2.346 127 M HA -0.190 4.290 4.480 0.001 0.000 0.263 127 M C 1.130 177.027 176.300 -0.671 0.000 1.064 127 M CA 1.551 56.477 55.300 -0.623 0.000 1.083 127 M CB 0.124 32.266 32.600 -0.764 0.000 1.399 127 M HN 0.087 nan 8.290 nan 0.000 0.435 128 H N -1.689 117.181 119.070 -0.333 0.000 2.885 128 H HA 0.212 4.768 4.556 -0.000 0.000 0.260 128 H C 1.520 176.792 175.328 -0.093 0.000 0.985 128 H CA 0.186 56.096 56.048 -0.230 0.000 1.210 128 H CB 0.372 29.934 29.762 -0.332 0.000 1.466 128 H HN 0.445 nan 8.280 nan 0.000 0.493 129 R N 0.217 120.715 120.500 -0.003 0.000 2.024 129 R HA 0.052 4.392 4.340 0.001 0.000 0.216 129 R C 2.273 178.558 176.300 -0.024 0.000 1.259 129 R CA 0.761 56.871 56.100 0.016 0.000 1.001 129 R CB -0.244 30.071 30.300 0.025 0.000 0.881 129 R HN -0.090 nan 8.270 nan 0.000 0.459 130 V N 2.282 122.162 119.914 -0.056 0.000 2.255 130 V HA -0.248 3.873 4.120 0.001 0.000 0.247 130 V C 0.996 177.048 176.094 -0.070 0.000 1.051 130 V CA 2.073 64.336 62.300 -0.061 0.000 1.018 130 V CB -0.702 31.074 31.823 -0.079 0.000 0.641 130 V HN 0.302 nan 8.190 nan 0.000 0.445 131 D N 0.221 120.556 120.400 -0.108 0.000 1.695 131 D HA -0.016 4.624 4.640 0.001 0.000 0.313 131 D C 1.870 178.124 176.300 -0.077 0.000 1.070 131 D CA 0.511 54.444 54.000 -0.111 0.000 0.883 131 D CB -0.583 40.113 40.800 -0.174 0.000 1.314 131 D HN 0.077 nan 8.370 nan 0.000 0.442 132 L N -0.362 120.808 121.223 -0.088 0.000 2.230 132 L HA -0.262 4.078 4.340 0.001 0.000 0.217 132 L C 0.733 177.600 176.870 -0.005 0.000 1.090 132 L CA 1.343 56.158 54.840 -0.042 0.000 0.771 132 L CB -0.635 41.403 42.059 -0.035 0.000 0.892 132 L HN 0.361 nan 8.230 nan 0.000 0.438 133 K N -0.264 120.136 120.400 0.001 0.000 3.129 133 K HA -0.198 4.122 4.320 0.001 0.000 0.273 133 K C 0.134 176.769 176.600 0.059 0.000 1.123 133 K CA 0.841 57.143 56.287 0.025 0.000 0.800 133 K CB -1.479 31.027 32.500 0.011 0.000 1.238 133 K HN 0.597 nan 8.250 nan 0.000 0.492 134 D N -0.027 120.432 120.400 0.098 0.000 2.525 134 D HA -0.030 4.610 4.640 0.001 0.000 0.229 134 D C 0.833 177.255 176.300 0.204 0.000 1.202 134 D CA 0.163 54.245 54.000 0.138 0.000 0.828 134 D CB 0.199 41.091 40.800 0.154 0.000 1.008 134 D HN 0.294 nan 8.370 nan 0.000 0.493 135 D N 1.599 122.122 120.400 0.205 0.000 2.178 135 D HA -0.245 4.395 4.640 0.001 0.000 0.202 135 D C 1.243 177.663 176.300 0.201 0.000 0.974 135 D CA 0.903 55.076 54.000 0.287 0.000 0.841 135 D CB -0.274 40.680 40.800 0.257 0.000 0.953 135 D HN 0.316 nan 8.370 nan 0.000 0.478 136 D N 0.963 121.434 120.400 0.119 0.000 2.123 136 D HA -0.237 4.403 4.640 0.001 0.000 0.196 136 D C 1.886 178.232 176.300 0.078 0.000 0.992 136 D CA 1.211 55.254 54.000 0.071 0.000 0.833 136 D CB -0.551 40.279 40.800 0.050 0.000 0.954 136 D HN 0.135 nan 8.370 nan 0.000 0.455 137 Q N -0.550 119.309 119.800 0.099 0.000 2.049 137 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 137 Q C 2.054 178.118 176.000 0.106 0.000 0.971 137 Q CA 0.883 56.739 55.803 0.089 0.000 0.833 137 Q CB -0.899 27.893 28.738 0.090 0.000 0.896 137 Q HN 0.536 nan 8.270 nan 0.000 0.434 138 W N 1.515 122.747 121.300 -0.114 0.000 2.338 138 W HA -0.148 4.512 4.660 -0.000 0.000 0.304 138 W C 1.934 178.366 176.519 -0.144 0.000 1.212 138 W CA 1.635 58.826 57.345 -0.256 0.000 1.264 138 W CB -0.365 28.683 29.460 -0.687 0.000 1.142 138 W HN 0.073 nan 8.180 nan 0.000 0.512 139 M N 0.127 119.631 119.600 -0.159 0.000 2.132 139 M HA -0.120 4.360 4.480 0.001 0.000 0.263 139 M C 2.352 178.583 176.300 -0.115 0.000 1.065 139 M CA 1.863 56.981 55.300 -0.303 0.000 1.122 139 M CB -1.067 31.429 32.600 -0.173 0.000 1.365 139 M HN 0.106 nan 8.290 nan 0.000 0.411 140 A N 0.789 123.612 122.820 0.005 0.000 1.978 140 A HA -0.184 4.137 4.320 0.001 0.000 0.220 140 A C 2.096 179.784 177.584 0.173 0.000 1.170 140 A CA 1.731 53.840 52.037 0.119 0.000 0.636 140 A CB -0.535 18.539 19.000 0.125 0.000 0.810 140 A HN 0.447 nan 8.150 nan 0.000 0.448 141 K N -0.658 119.773 120.400 0.051 0.000 2.097 141 K HA -0.126 4.194 4.320 0.001 0.000 0.205 141 K C 2.181 178.834 176.600 0.089 0.000 1.050 141 K CA 1.299 57.618 56.287 0.055 0.000 0.938 141 K CB -0.104 32.404 32.500 0.013 0.000 0.718 141 K HN 0.431 nan 8.250 nan 0.000 0.442 142 Q N 0.360 120.150 119.800 -0.016 0.000 2.167 142 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 142 Q C 2.254 178.442 176.000 0.313 0.000 0.970 142 Q CA 1.013 56.850 55.803 0.057 0.000 0.855 142 Q CB -0.373 28.261 28.738 -0.173 0.000 0.911 142 Q HN 0.147 nan 8.270 nan 0.000 0.438 143 V N 0.163 120.263 119.914 0.309 0.000 2.358 143 V HA -0.240 3.881 4.120 0.001 0.000 0.246 143 V C 1.912 178.111 176.094 0.175 0.000 1.047 143 V CA 1.491 64.003 62.300 0.354 0.000 1.035 143 V CB -0.731 31.254 31.823 0.270 0.000 0.658 143 V HN 0.217 nan 8.190 nan 0.000 0.452 144 Y N -0.345 119.988 120.300 0.056 0.000 2.224 144 Y HA -0.174 4.377 4.550 0.002 0.000 0.289 144 Y C 2.251 178.144 175.900 -0.012 0.000 1.146 144 Y CA 1.608 59.696 58.100 -0.021 0.000 1.182 144 Y CB -0.256 38.198 38.460 -0.009 0.000 0.983 144 Y HN 0.157 nan 8.280 nan 0.000 0.524 145 L N -0.060 121.278 121.223 0.191 0.000 2.046 145 L HA -0.257 4.083 4.340 0.001 0.000 0.208 145 L C 2.411 179.340 176.870 0.097 0.000 1.077 145 L CA 1.578 56.500 54.840 0.138 0.000 0.747 145 L CB -0.441 41.710 42.059 0.153 0.000 0.896 145 L HN 0.234 nan 8.230 nan 0.000 0.432 146 N N -0.114 118.651 118.700 0.108 0.000 2.120 146 N HA -0.179 4.561 4.740 0.001 0.000 0.188 146 N C 1.756 177.267 175.510 0.001 0.000 1.024 146 N CA 1.927 54.992 53.050 0.025 0.000 0.852 146 N CB -0.171 38.267 38.487 -0.083 0.000 1.003 146 N HN 0.267 nan 8.380 nan 0.000 0.424 147 V N 0.795 120.578 119.914 -0.218 0.000 2.332 147 V HA -0.181 3.939 4.120 0.001 0.000 0.248 147 V C 2.523 178.530 176.094 -0.145 0.000 1.055 147 V CA 2.017 64.012 62.300 -0.509 0.000 1.038 147 V CB -1.270 30.075 31.823 -0.797 0.000 0.651 147 V HN 0.444 nan 8.190 nan 0.000 0.450 148 G N -0.203 108.559 108.800 -0.063 0.000 2.418 148 G HA2 -0.360 3.600 3.960 0.001 0.000 0.217 148 G HA3 -0.360 3.600 3.960 0.001 0.000 0.217 148 G C 1.421 176.331 174.900 0.017 0.000 1.158 148 G CA 1.218 46.315 45.100 -0.006 0.000 0.771 148 G HN 0.590 nan 8.290 nan 0.000 0.545 149 N N -0.398 118.326 118.700 0.041 0.000 2.084 149 N HA -0.134 4.607 4.740 0.001 0.000 0.190 149 N C 1.869 177.412 175.510 0.056 0.000 1.030 149 N CA 1.284 54.362 53.050 0.047 0.000 0.849 149 N CB -0.354 38.170 38.487 0.062 0.000 1.012 149 N HN 0.227 nan 8.380 nan 0.000 0.423 150 F N 1.005 120.913 119.950 -0.069 0.000 2.095 150 F HA -0.070 4.457 4.527 0.001 0.000 0.298 150 F C 1.849 177.608 175.800 -0.068 0.000 1.104 150 F CA 1.328 59.292 58.000 -0.060 0.000 1.232 150 F CB -0.369 38.647 39.000 0.026 0.000 0.987 150 F HN 0.083 nan 8.300 nan 0.000 0.475 151 L N -0.682 120.531 121.223 -0.016 0.000 2.083 151 L HA -0.214 4.127 4.340 0.001 0.000 0.209 151 L C 2.383 179.164 176.870 -0.147 0.000 1.083 151 L CA 0.953 55.728 54.840 -0.107 0.000 0.752 151 L CB -0.820 41.212 42.059 -0.044 0.000 0.899 151 L HN 0.261 nan 8.230 nan 0.000 0.433 152 L N 0.100 121.262 121.223 -0.103 0.000 2.109 152 L HA 0.007 4.347 4.340 0.001 0.000 0.207 152 L C 2.354 179.146 176.870 -0.131 0.000 1.086 152 L CA 1.884 56.669 54.840 -0.091 0.000 0.760 152 L CB -0.960 41.068 42.059 -0.050 0.000 0.910 152 L HN 0.099 nan 8.230 nan 0.000 0.437 153 G N -0.569 108.129 108.800 -0.170 0.000 2.446 153 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 153 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 153 G C 1.560 176.295 174.900 -0.275 0.000 1.168 153 G CA 1.583 46.561 45.100 -0.203 0.000 0.771 153 G HN 0.455 nan 8.290 nan 0.000 0.551 154 V N -0.519 119.135 119.914 -0.432 0.000 2.515 154 V HA 0.102 4.223 4.120 0.001 0.000 0.250 154 V C 2.720 178.675 176.094 -0.233 0.000 1.058 154 V CA 1.879 63.938 62.300 -0.402 0.000 1.064 154 V CB -1.204 30.282 31.823 -0.562 0.000 0.675 154 V HN 0.291 nan 8.190 nan 0.000 0.461 155 G N 0.225 108.912 108.800 -0.189 0.000 2.408 155 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 155 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 155 G C 1.684 176.531 174.900 -0.087 0.000 1.150 155 G CA 0.995 46.027 45.100 -0.113 0.000 0.776 155 G HN 0.865 nan 8.290 nan 0.000 0.542 156 A N 0.273 123.033 122.820 -0.099 0.000 2.121 156 A HA 0.180 4.501 4.320 0.001 0.000 0.218 156 A C 2.251 179.791 177.584 -0.073 0.000 1.154 156 A CA 1.224 53.216 52.037 -0.075 0.000 0.679 156 A CB -0.272 18.682 19.000 -0.077 0.000 0.795 156 A HN 0.409 nan 8.150 nan 0.000 0.458 157 M N -1.412 118.130 119.600 -0.097 0.000 2.495 157 M HA 0.185 4.665 4.480 0.001 0.000 0.237 157 M C 1.287 177.557 176.300 -0.050 0.000 1.131 157 M CA 0.732 55.982 55.300 -0.084 0.000 1.032 157 M CB 0.321 32.847 32.600 -0.123 0.000 1.513 157 M HN 0.574 nan 8.290 nan 0.000 0.488 158 G N 1.541 110.318 108.800 -0.039 0.000 2.143 158 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 158 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 158 G C -0.074 174.841 174.900 0.024 0.000 0.991 158 G CA -0.146 44.960 45.100 0.010 0.000 0.689 158 G HN 0.402 nan 8.290 nan 0.000 0.522 159 L N 0.241 121.425 121.223 -0.065 0.000 2.360 159 L HA 0.556 4.896 4.340 0.001 0.000 0.271 159 L C -0.011 176.798 176.870 -0.102 0.000 1.057 159 L CA -1.070 53.679 54.840 -0.151 0.000 0.803 159 L CB 0.989 42.913 42.059 -0.225 0.000 1.207 159 L HN -0.002 nan 8.230 nan 0.000 0.445 160 D N 0.716 121.069 120.400 -0.079 0.000 2.277 160 D HA 0.733 5.374 4.640 0.001 0.000 0.250 160 D C -0.539 175.804 176.300 0.072 0.000 1.032 160 D CA -0.027 53.949 54.000 -0.040 0.000 0.947 160 D CB 2.330 43.107 40.800 -0.039 0.000 1.159 160 D HN 0.620 nan 8.370 nan 0.000 0.460 161 A N 0.322 123.154 122.820 0.019 0.000 2.564 161 A HA 0.625 4.945 4.320 0.001 0.000 0.291 161 A C -1.773 175.870 177.584 0.099 0.000 1.102 161 A CA -0.641 51.501 52.037 0.176 0.000 0.660 161 A CB 1.800 20.832 19.000 0.052 0.000 1.283 161 A HN 0.340 nan 8.150 nan 0.000 0.430 162 V N 1.718 121.733 119.914 0.168 0.000 2.697 162 V HA 0.650 4.770 4.120 0.001 0.000 0.300 162 V C -2.895 173.230 176.094 0.051 0.000 1.115 162 V CA -1.639 60.710 62.300 0.081 0.000 0.912 162 V CB 2.624 34.528 31.823 0.134 0.000 1.024 162 V HN 0.797 nan 8.190 nan 0.000 0.431 163 P HA 0.456 nan 4.420 nan 0.000 0.280 163 P C -0.929 176.373 177.300 0.004 0.000 1.244 163 P CA -0.079 63.000 63.100 -0.035 0.000 0.784 163 P CB 1.271 32.935 31.700 -0.060 0.000 0.913 164 I N 2.563 123.125 120.570 -0.013 0.000 2.478 164 I HA 0.245 4.415 4.170 0.001 0.000 0.287 164 I C 1.024 177.242 176.117 0.168 0.000 1.042 164 I CA -0.290 61.040 61.300 0.051 0.000 1.067 164 I CB 2.548 40.541 38.000 -0.012 0.000 1.233 164 I HN 0.310 nan 8.210 nan 0.000 0.431 165 E N 3.410 123.724 120.200 0.191 0.000 2.490 165 E HA 0.126 4.476 4.350 0.001 0.000 0.209 165 E C 1.283 177.872 176.600 -0.019 0.000 0.971 165 E CA -0.171 56.337 56.400 0.179 0.000 0.988 165 E CB 0.793 30.569 29.700 0.128 0.000 1.029 165 E HN 0.797 nan 8.360 nan 0.000 0.496 166 G N 1.962 110.767 108.800 0.009 0.000 3.102 166 G HA2 0.292 4.253 3.960 0.001 0.000 0.264 166 G HA3 0.292 4.253 3.960 0.001 0.000 0.264 166 G C -0.442 174.016 174.900 -0.736 0.000 0.788 166 G CA 0.049 44.977 45.100 -0.288 0.000 2.029 166 G HN 0.107 nan 8.290 nan 0.000 0.608 167 F N -1.379 117.878 119.950 -1.154 0.000 2.686 167 F HA 0.547 5.075 4.527 0.003 0.000 0.311 167 F C -1.308 174.125 175.800 -0.612 0.000 1.128 167 F CA -2.232 55.273 58.000 -0.825 0.000 0.946 167 F CB 1.462 40.255 39.000 -0.345 0.000 1.336 167 F HN -0.014 nan 8.300 nan 0.000 0.457 168 D N 1.790 122.109 120.400 -0.134 0.000 2.411 168 D HA 0.396 5.037 4.640 0.001 0.000 0.225 168 D C 0.937 177.261 176.300 0.040 0.000 1.156 168 D CA 0.311 54.301 54.000 -0.016 0.000 0.874 168 D CB 1.757 42.665 40.800 0.181 0.000 1.034 168 D HN 0.843 nan 8.370 nan 0.000 0.502 169 A N 3.730 126.441 122.820 -0.180 0.000 2.019 169 A HA -0.052 4.269 4.320 0.001 0.000 0.219 169 A C 2.077 179.729 177.584 0.114 0.000 1.164 169 A CA 1.569 53.647 52.037 0.069 0.000 0.644 169 A CB -0.168 18.796 19.000 -0.060 0.000 0.805 169 A HN 0.609 nan 8.150 nan 0.000 0.449 170 A N 0.120 122.977 122.820 0.062 0.000 1.902 170 A HA -0.070 4.250 4.320 0.001 0.000 0.217 170 A C 2.098 179.738 177.584 0.093 0.000 1.181 170 A CA 1.497 53.575 52.037 0.069 0.000 0.623 170 A CB -0.529 18.501 19.000 0.050 0.000 0.818 170 A HN 0.491 nan 8.150 nan 0.000 0.443 171 I N -1.009 119.626 120.570 0.109 0.000 2.252 171 I HA -0.197 3.973 4.170 0.001 0.000 0.245 171 I C 2.408 178.612 176.117 0.146 0.000 1.102 171 I CA 0.952 62.319 61.300 0.113 0.000 1.385 171 I CB -0.235 37.837 38.000 0.119 0.000 1.064 171 I HN 0.336 nan 8.210 nan 0.000 0.414 172 L N 0.922 122.270 121.223 0.207 0.000 2.046 172 L HA -0.226 4.115 4.340 0.001 0.000 0.208 172 L C 1.907 178.941 176.870 0.273 0.000 1.077 172 L CA 2.009 57.008 54.840 0.264 0.000 0.747 172 L CB -0.843 41.383 42.059 0.278 0.000 0.896 172 L HN 0.163 nan 8.230 nan 0.000 0.432 173 D N -0.604 119.917 120.400 0.202 0.000 2.097 173 D HA -0.203 4.438 4.640 0.001 0.000 0.195 173 D C 2.132 178.519 176.300 0.145 0.000 0.989 173 D CA 1.154 55.256 54.000 0.170 0.000 0.827 173 D CB -0.119 40.755 40.800 0.123 0.000 0.966 173 D HN 0.378 nan 8.370 nan 0.000 0.456 174 E N 0.835 121.099 120.200 0.106 0.000 2.077 174 E HA -0.210 4.141 4.350 0.001 0.000 0.193 174 E C 1.844 178.463 176.600 0.031 0.000 0.989 174 E CA 1.015 57.451 56.400 0.060 0.000 0.800 174 E CB 0.023 29.749 29.700 0.043 0.000 0.746 174 E HN 0.136 nan 8.360 nan 0.000 0.452 175 E N -0.627 119.592 120.200 0.031 0.000 2.153 175 E HA -0.130 4.221 4.350 0.001 0.000 0.194 175 E C 0.998 177.400 176.600 -0.330 0.000 0.988 175 E CA 1.070 57.389 56.400 -0.135 0.000 0.811 175 E CB -0.292 29.335 29.700 -0.122 0.000 0.746 175 E HN 0.253 nan 8.360 nan 0.000 0.466 176 F N -0.985 118.974 119.950 0.013 0.000 2.654 176 F HA 0.362 4.889 4.527 0.000 0.000 0.303 176 F C 1.237 177.047 175.800 0.016 0.000 1.099 176 F CA 0.138 58.144 58.000 0.010 0.000 1.270 176 F CB 0.925 39.929 39.000 0.006 0.000 1.024 176 F HN 0.092 nan 8.300 nan 0.000 0.548 177 G N 1.497 110.370 108.800 0.122 0.000 2.390 177 G HA2 -0.308 3.652 3.960 0.001 0.000 0.299 177 G HA3 -0.308 3.652 3.960 0.001 0.000 0.299 177 G C 1.058 176.019 174.900 0.101 0.000 1.002 177 G CA 0.664 45.814 45.100 0.083 0.000 0.979 177 G HN 0.495 nan 8.290 nan 0.000 0.513 178 L N -0.899 120.405 121.223 0.135 0.000 2.109 178 L HA -0.013 4.327 4.340 0.001 0.000 0.207 178 L C 2.802 179.718 176.870 0.078 0.000 1.086 178 L CA 1.809 56.734 54.840 0.142 0.000 0.760 178 L CB -0.442 41.716 42.059 0.165 0.000 0.910 178 L HN 0.443 nan 8.230 nan 0.000 0.437 179 K N 1.019 121.448 120.400 0.049 0.000 2.032 179 K HA -0.238 4.082 4.320 0.001 0.000 0.209 179 K C 1.913 178.491 176.600 -0.036 0.000 1.048 179 K CA 1.976 58.265 56.287 0.003 0.000 0.927 179 K CB 0.071 32.578 32.500 0.011 0.000 0.712 179 K HN 0.218 nan 8.250 nan 0.000 0.441 180 E N 0.523 120.712 120.200 -0.018 0.000 2.153 180 E HA -0.131 4.219 4.350 0.001 0.000 0.194 180 E C 1.514 178.074 176.600 -0.067 0.000 0.988 180 E CA 1.253 57.632 56.400 -0.035 0.000 0.811 180 E CB 0.090 29.782 29.700 -0.013 0.000 0.746 180 E HN 0.295 nan 8.360 nan 0.000 0.466 181 K N -0.630 119.736 120.400 -0.057 0.000 2.459 181 K HA 0.119 4.439 4.320 0.001 0.000 0.193 181 K C 0.718 177.091 176.600 -0.378 0.000 1.030 181 K CA 0.532 56.760 56.287 -0.098 0.000 1.026 181 K CB 0.392 32.924 32.500 0.053 0.000 0.809 181 K HN 0.246 nan 8.250 nan 0.000 0.504 182 G N 1.194 109.765 108.800 -0.382 0.000 2.142 182 G HA2 -0.231 3.729 3.960 0.001 0.000 0.225 182 G HA3 -0.231 3.729 3.960 0.001 0.000 0.225 182 G C -0.339 174.022 174.900 -0.898 0.000 1.015 182 G CA -0.310 44.424 45.100 -0.610 0.000 0.716 182 G HN 0.157 nan 8.290 nan 0.000 0.508 183 F N -1.101 118.775 119.950 -0.123 0.000 2.629 183 F HA 0.862 5.389 4.527 0.000 0.000 0.316 183 F C 0.258 176.025 175.800 -0.055 0.000 1.081 183 F CA -0.616 57.315 58.000 -0.116 0.000 0.954 183 F CB 2.299 41.214 39.000 -0.142 0.000 1.337 183 F HN 0.093 nan 8.300 nan 0.000 0.474 184 T N 0.499 115.166 114.554 0.188 0.000 2.952 184 T HA 0.492 4.842 4.350 0.001 0.000 0.305 184 T C -1.070 173.708 174.700 0.130 0.000 1.064 184 T CA -0.697 61.480 62.100 0.128 0.000 1.008 184 T CB 0.864 69.785 68.868 0.088 0.000 1.078 184 T HN 0.789 nan 8.240 nan 0.000 0.459 185 S N 4.625 120.413 115.700 0.146 0.000 2.549 185 S HA 0.463 4.933 4.470 0.001 0.000 0.279 185 S C 0.909 175.680 174.600 0.284 0.000 1.321 185 S CA -0.643 57.663 58.200 0.176 0.000 1.054 185 S CB 0.634 63.954 63.200 0.201 0.000 0.899 185 S HN 0.678 nan 8.310 nan 0.000 0.497 186 L N 2.030 123.416 121.223 0.272 0.000 2.586 186 L HA 0.387 4.728 4.340 0.001 0.000 0.204 186 L C -0.504 176.574 176.870 0.347 0.000 1.053 186 L CA -0.040 54.971 54.840 0.285 0.000 0.856 186 L CB 0.290 42.457 42.059 0.179 0.000 1.192 186 L HN 0.501 nan 8.230 nan 0.000 0.484 187 V N 0.540 120.528 119.914 0.123 0.000 2.760 187 V HA 0.407 4.527 4.120 0.001 0.000 0.309 187 V C -0.641 175.344 176.094 -0.181 0.000 1.077 187 V CA -0.688 61.594 62.300 -0.030 0.000 0.910 187 V CB 2.780 34.370 31.823 -0.387 0.000 1.008 187 V HN -0.200 nan 8.190 nan 0.000 0.424 188 V N 4.575 124.279 119.914 -0.349 0.000 2.435 188 V HA 0.538 4.659 4.120 0.001 0.000 0.290 188 V C -0.364 175.627 176.094 -0.171 0.000 1.030 188 V CA -0.505 61.571 62.300 -0.373 0.000 0.881 188 V CB 1.923 33.360 31.823 -0.643 0.000 0.983 188 V HN 0.620 nan 8.190 nan 0.000 0.445 189 V N 7.244 127.117 119.914 -0.068 0.000 2.340 189 V HA 0.329 4.449 4.120 0.001 0.000 0.277 189 V C -2.568 173.518 176.094 -0.013 0.000 1.017 189 V CA -1.729 60.578 62.300 0.011 0.000 0.820 189 V CB 1.598 33.520 31.823 0.164 0.000 1.028 189 V HN 0.721 nan 8.190 nan 0.000 0.436 190 P HA 0.305 nan 4.420 nan 0.000 0.276 190 P C -0.697 176.460 177.300 -0.239 0.000 1.230 190 P CA 0.109 63.032 63.100 -0.294 0.000 0.776 190 P CB 1.169 32.553 31.700 -0.526 0.000 0.888 191 V N 2.661 122.444 119.914 -0.219 0.000 2.735 191 V HA 0.905 5.025 4.120 0.001 0.000 0.310 191 V C 0.641 176.683 176.094 -0.087 0.000 1.061 191 V CA 0.094 62.362 62.300 -0.053 0.000 0.913 191 V CB 1.632 33.467 31.823 0.020 0.000 1.005 191 V HN 0.884 nan 8.190 nan 0.000 0.428 192 G N 2.366 111.193 108.800 0.045 0.000 2.601 192 G HA2 0.262 4.222 3.960 0.001 0.000 0.080 192 G HA3 0.262 4.222 3.960 0.001 0.000 0.080 192 G C -1.342 173.456 174.900 -0.169 0.000 1.046 192 G CA -0.497 44.596 45.100 -0.011 0.000 1.143 192 G HN 0.623 nan 8.290 nan 0.000 0.507 193 H N 1.090 120.340 119.070 0.299 0.000 2.759 193 H HA 0.383 4.939 4.556 0.001 0.000 0.354 193 H C -0.315 175.052 175.328 0.065 0.000 1.074 193 H CA -0.356 55.772 56.048 0.133 0.000 1.226 193 H CB 1.485 31.267 29.762 0.033 0.000 1.648 193 H HN 0.821 nan 8.280 nan 0.000 0.529 194 H N 1.211 120.271 119.070 -0.016 0.000 2.745 194 H HA 0.261 4.818 4.556 0.001 0.000 0.373 194 H C -0.225 175.085 175.328 -0.030 0.000 1.226 194 H CA -0.165 55.770 56.048 -0.188 0.000 1.435 194 H CB 0.878 30.520 29.762 -0.200 0.000 1.461 194 H HN 0.558 nan 8.280 nan 0.000 0.616 195 S N 0.217 115.888 115.700 -0.048 0.000 2.786 195 S HA 0.283 4.754 4.470 0.001 0.000 0.307 195 S C 1.374 175.997 174.600 0.038 0.000 1.121 195 S CA -0.282 57.888 58.200 -0.050 0.000 0.975 195 S CB 0.979 64.196 63.200 0.028 0.000 1.220 195 S HN 0.719 nan 8.310 nan 0.000 0.550 196 V N -2.046 117.886 119.914 0.030 0.000 3.241 196 V HA 0.125 4.245 4.120 0.001 0.000 0.269 196 V C 1.592 177.745 176.094 0.099 0.000 1.151 196 V CA 1.765 64.105 62.300 0.067 0.000 1.158 196 V CB -1.337 30.511 31.823 0.041 0.000 0.764 196 V HN 0.819 nan 8.190 nan 0.000 0.508 197 E N 0.881 121.142 120.200 0.102 0.000 2.489 197 E HA 0.058 4.408 4.350 0.001 0.000 0.193 197 E C 0.682 177.372 176.600 0.150 0.000 1.057 197 E CA 0.132 56.616 56.400 0.141 0.000 0.866 197 E CB -0.210 29.570 29.700 0.133 0.000 0.916 197 E HN 0.712 nan 8.360 nan 0.000 0.500 198 D N -0.099 120.345 120.400 0.074 0.000 2.470 198 D HA -0.054 4.586 4.640 0.001 0.000 0.226 198 D C 0.567 176.799 176.300 -0.114 0.000 1.196 198 D CA -0.351 53.592 54.000 -0.095 0.000 0.979 198 D CB -0.380 40.401 40.800 -0.032 0.000 1.059 198 D HN 0.126 nan 8.370 nan 0.000 0.515 199 F N 1.925 121.891 119.950 0.027 0.000 2.408 199 F HA -0.008 4.519 4.527 0.000 0.000 0.300 199 F C 1.578 177.362 175.800 -0.027 0.000 1.090 199 F CA 0.172 58.174 58.000 0.003 0.000 1.427 199 F CB -0.784 38.224 39.000 0.012 0.000 1.070 199 F HN 0.183 nan 8.300 nan 0.000 0.549 200 N N 0.848 119.324 118.700 -0.373 0.000 2.467 200 N HA 0.086 4.826 4.740 0.001 0.000 0.184 200 N C 1.710 177.031 175.510 -0.315 0.000 1.106 200 N CA 0.747 53.682 53.050 -0.193 0.000 0.892 200 N CB -0.181 38.197 38.487 -0.182 0.000 0.969 200 N HN 0.332 nan 8.380 nan 0.000 0.454 201 A N -0.879 121.673 122.820 -0.448 0.000 2.066 201 A HA -0.052 4.269 4.320 0.001 0.000 0.218 201 A C 1.996 179.292 177.584 -0.480 0.000 1.157 201 A CA 1.768 53.307 52.037 -0.831 0.000 0.670 201 A CB -0.645 17.938 19.000 -0.694 0.000 0.804 201 A HN 0.467 nan 8.150 nan 0.000 0.453 202 T N -2.981 111.430 114.554 -0.238 0.000 3.022 202 T HA 0.427 4.777 4.350 0.001 0.000 0.250 202 T C 0.502 175.147 174.700 -0.092 0.000 1.060 202 T CA -0.298 61.722 62.100 -0.133 0.000 1.013 202 T CB -0.302 68.533 68.868 -0.055 0.000 0.982 202 T HN 0.168 nan 8.240 nan 0.000 0.508 203 L N 3.502 124.676 121.223 -0.083 0.000 2.397 203 L HA 0.371 4.711 4.340 0.001 0.000 0.271 203 L C -1.684 175.155 176.870 -0.051 0.000 1.148 203 L CA -2.066 52.753 54.840 -0.035 0.000 0.825 203 L CB 0.344 42.411 42.059 0.013 0.000 1.117 203 L HN 0.130 nan 8.230 nan 0.000 0.456 204 P HA 0.126 nan 4.420 nan 0.000 0.271 204 P C -1.076 176.215 177.300 -0.015 0.000 1.218 204 P CA -0.410 62.674 63.100 -0.026 0.000 0.780 204 P CB 0.696 32.387 31.700 -0.015 0.000 0.901 205 K N 0.716 121.108 120.400 -0.014 0.000 2.258 205 K HA 0.383 4.704 4.320 0.001 0.000 0.264 205 K C 0.311 176.914 176.600 0.005 0.000 1.007 205 K CA -0.201 56.086 56.287 -0.001 0.000 0.941 205 K CB 0.462 32.962 32.500 0.001 0.000 0.966 205 K HN 0.361 nan 8.250 nan 0.000 0.480 206 S N 1.605 117.312 115.700 0.011 0.000 2.614 206 S HA 0.458 4.928 4.470 0.001 0.000 0.288 206 S C -1.290 173.318 174.600 0.014 0.000 1.137 206 S CA -0.918 57.289 58.200 0.012 0.000 0.992 206 S CB 0.630 63.839 63.200 0.014 0.000 1.026 206 S HN 0.474 nan 8.310 nan 0.000 0.486 207 R N 3.006 123.513 120.500 0.012 0.000 2.740 207 R HA 0.454 4.795 4.340 0.001 0.000 0.273 207 R C -0.883 175.424 176.300 0.011 0.000 0.998 207 R CA -0.787 55.320 56.100 0.013 0.000 0.900 207 R CB 1.092 31.400 30.300 0.012 0.000 1.223 207 R HN 0.641 nan 8.270 nan 0.000 0.466 208 L N 3.542 124.773 121.223 0.012 0.000 2.483 208 L HA 0.186 4.526 4.340 0.001 0.000 0.275 208 L C -1.381 175.495 176.870 0.010 0.000 1.220 208 L CA -1.262 53.584 54.840 0.011 0.000 0.833 208 L CB 0.112 42.178 42.059 0.012 0.000 1.102 208 L HN 0.293 nan 8.230 nan 0.000 0.490 209 P HA 0.028 nan 4.420 nan 0.000 0.269 209 P C 0.741 178.046 177.300 0.008 0.000 1.209 209 P CA -0.250 62.855 63.100 0.008 0.000 0.776 209 P CB 0.882 32.586 31.700 0.007 0.000 0.876 210 L N 1.643 122.871 121.223 0.008 0.000 2.127 210 L HA -0.211 4.129 4.340 0.001 0.000 0.211 210 L C 2.611 179.487 176.870 0.009 0.000 1.089 210 L CA 2.144 56.990 54.840 0.009 0.000 0.757 210 L CB -0.948 41.116 42.059 0.008 0.000 0.899 210 L HN 0.483 nan 8.230 nan 0.000 0.434 211 S N -2.111 113.593 115.700 0.008 0.000 2.440 211 S HA -0.168 4.303 4.470 0.001 0.000 0.238 211 S C 1.787 176.392 174.600 0.008 0.000 1.010 211 S CA 1.663 59.868 58.200 0.008 0.000 0.972 211 S CB -0.456 62.748 63.200 0.007 0.000 0.774 211 S HN 0.377 nan 8.310 nan 0.000 0.501 212 T N 2.547 117.106 114.554 0.009 0.000 3.004 212 T HA 0.301 4.652 4.350 0.001 0.000 0.243 212 T C 1.733 176.440 174.700 0.011 0.000 1.020 212 T CA 0.880 62.986 62.100 0.009 0.000 1.145 212 T CB -0.269 68.605 68.868 0.009 0.000 0.876 212 T HN 0.672 nan 8.240 nan 0.000 0.449 213 I N -0.584 119.992 120.570 0.011 0.000 3.226 213 I HA 0.273 4.444 4.170 0.001 0.000 0.277 213 I C 0.030 176.155 176.117 0.014 0.000 1.243 213 I CA 0.191 61.499 61.300 0.013 0.000 1.459 213 I CB 0.041 38.049 38.000 0.014 0.000 1.093 213 I HN -0.120 nan 8.210 nan 0.000 0.453 214 V N 1.180 121.102 119.914 0.013 0.000 2.604 214 V HA 0.412 4.532 4.120 0.001 0.000 0.305 214 V C -0.279 175.823 176.094 0.012 0.000 1.043 214 V CA -0.303 62.005 62.300 0.013 0.000 0.888 214 V CB 1.757 33.588 31.823 0.013 0.000 0.995 214 V HN 0.200 nan 8.190 nan 0.000 0.429 215 T N 4.336 118.898 114.554 0.013 0.000 2.786 215 T HA 0.432 4.782 4.350 0.001 0.000 0.283 215 T C -0.531 174.177 174.700 0.013 0.000 0.992 215 T CA -0.474 61.634 62.100 0.013 0.000 0.954 215 T CB 1.002 69.878 68.868 0.013 0.000 0.934 215 T HN 0.697 nan 8.240 nan 0.000 0.440 216 E N 1.698 121.905 120.200 0.012 0.000 2.191 216 E HA 0.591 4.942 4.350 0.001 0.000 0.278 216 E C -0.738 175.869 176.600 0.011 0.000 0.972 216 E CA -0.630 55.777 56.400 0.012 0.000 0.804 216 E CB 1.272 30.979 29.700 0.011 0.000 1.110 216 E HN 0.558 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.307 119.300 0.012 0.000 2.653 217 C HA 0.000 4.460 4.460 0.001 0.000 0.325 217 C CA 0.000 59.025 59.018 0.012 0.000 1.963 217 C CB 0.000 27.748 27.740 0.013 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568