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 2g41_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFAGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GVPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 1 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 K N 3.080 123.555 120.400 0.124 0.000 2.138 2 K HA 0.700 5.024 4.320 0.006 0.000 0.263 2 K C -1.228 175.376 176.600 0.008 0.000 0.965 2 K CA -0.841 55.455 56.287 0.016 0.000 0.868 2 K CB 2.025 34.400 32.500 -0.209 0.000 1.083 2 K HN 0.550 nan 8.250 nan 0.000 0.443 3 L N 5.183 126.421 121.223 0.025 0.000 2.401 3 L HA 0.364 4.708 4.340 0.006 0.000 0.263 3 L C -1.194 175.675 176.870 -0.001 0.000 1.004 3 L CA -0.847 54.001 54.840 0.012 0.000 0.881 3 L CB 0.714 42.788 42.059 0.026 0.000 1.219 3 L HN 0.572 nan 8.230 nan 0.000 0.441 4 I N 3.214 123.749 120.570 -0.059 0.000 2.352 4 I HA 0.198 4.372 4.170 0.006 0.000 0.290 4 I C -0.037 176.082 176.117 0.004 0.000 1.036 4 I CA -0.194 61.063 61.300 -0.072 0.000 1.336 4 I CB 0.714 38.622 38.000 -0.153 0.000 1.407 4 I HN 0.506 nan 8.210 nan 0.000 0.497 5 c N 6.975 125.557 118.600 -0.029 0.000 2.369 5 c HA 0.485 5.058 4.570 0.006 0.000 0.322 5 c C -0.003 174.047 174.090 -0.067 0.000 1.258 5 c CA -0.911 55.416 56.329 -0.004 0.000 1.487 5 c CB 0.352 42.841 42.510 -0.035 0.000 2.165 5 c HN 0.558 nan 8.230 nan 0.000 0.483 6 Y N 1.371 121.663 120.300 -0.013 0.000 2.299 6 Y HA 0.436 4.989 4.550 0.006 0.000 0.326 6 Y C -0.006 175.689 175.900 -0.342 0.000 1.164 6 Y CA 0.094 58.093 58.100 -0.168 0.000 1.234 6 Y CB 0.642 38.934 38.460 -0.279 0.000 1.219 6 Y HN 0.708 nan 8.280 nan 0.000 0.497 7 Y N 2.781 122.889 120.300 -0.320 0.000 2.361 7 Y HA 0.451 5.005 4.550 0.006 0.000 0.337 7 Y C -0.525 174.931 175.900 -0.741 0.000 0.965 7 Y CA -1.255 56.558 58.100 -0.479 0.000 1.091 7 Y CB 1.280 39.544 38.460 -0.326 0.000 1.182 7 Y HN 0.638 nan 8.280 nan 0.000 0.450 8 T N 1.650 115.146 114.554 -1.764 0.000 2.829 8 T HA 0.286 4.640 4.350 0.006 0.000 0.282 8 T C 0.945 174.498 174.700 -1.913 0.000 0.990 8 T CA -0.336 60.634 62.100 -1.885 0.000 1.028 8 T CB 1.689 69.178 68.868 -2.300 0.000 0.951 8 T HN 0.710 nan 8.240 nan 0.000 0.460 9 S N 1.423 116.333 115.700 -1.317 0.000 2.377 9 S HA -0.157 4.317 4.470 0.006 0.000 0.224 9 S C 1.534 175.812 174.600 -0.537 0.000 1.042 9 S CA 2.318 60.098 58.200 -0.700 0.000 1.086 9 S CB -0.649 62.451 63.200 -0.166 0.000 0.995 9 S HN 1.008 nan 8.310 nan 0.000 0.428 10 W N 2.118 123.200 121.300 -0.363 0.000 2.632 10 W HA 0.040 4.703 4.660 0.006 0.000 0.248 10 W C 1.840 178.194 176.519 -0.274 0.000 1.259 10 W CA 0.735 57.966 57.345 -0.190 0.000 1.288 10 W CB -0.989 28.501 29.460 0.050 0.000 1.136 10 W HN 0.321 nan 8.180 nan 0.000 0.640 11 S N 1.020 116.262 115.700 -0.764 0.000 2.603 11 S HA -0.219 4.254 4.470 0.006 0.000 0.229 11 S C 1.718 176.046 174.600 -0.454 0.000 0.972 11 S CA 0.943 58.804 58.200 -0.565 0.000 0.935 11 S CB -0.715 62.026 63.200 -0.764 0.000 0.769 11 S HN 0.742 nan 8.310 nan 0.000 0.536 12 Q N -0.007 119.404 119.800 -0.648 0.000 2.137 12 Q HA -0.046 4.298 4.340 0.006 0.000 0.198 12 Q C 0.997 176.799 176.000 -0.331 0.000 0.960 12 Q CA 0.999 56.317 55.803 -0.808 0.000 0.847 12 Q CB -0.849 27.158 28.738 -1.218 0.000 0.915 12 Q HN 0.651 nan 8.270 nan 0.000 0.448 13 Y N 1.576 121.885 120.300 0.016 0.000 2.578 13 Y HA 0.158 4.712 4.550 0.006 0.000 0.297 13 Y C 0.463 176.454 175.900 0.150 0.000 1.176 13 Y CA -0.204 57.977 58.100 0.135 0.000 1.315 13 Y CB -0.200 38.367 38.460 0.177 0.000 1.031 13 Y HN -0.005 nan 8.280 nan 0.000 0.524 14 R N 2.272 122.918 120.500 0.242 0.000 2.594 14 R HA 0.098 4.442 4.340 0.006 0.000 0.272 14 R C 0.539 177.014 176.300 0.290 0.000 1.074 14 R CA -0.311 55.949 56.100 0.267 0.000 1.105 14 R CB 0.593 31.045 30.300 0.253 0.000 1.008 14 R HN 0.414 nan 8.270 nan 0.000 0.472 15 E N 0.885 121.266 120.200 0.302 0.000 2.349 15 E HA 0.375 4.729 4.350 0.006 0.000 0.262 15 E C 0.510 177.338 176.600 0.379 0.000 1.088 15 E CA -0.308 56.260 56.400 0.281 0.000 0.899 15 E CB 0.797 30.608 29.700 0.185 0.000 1.044 15 E HN 0.686 nan 8.360 nan 0.000 0.420 16 G N 2.743 111.724 108.800 0.301 0.000 2.574 16 G HA2 -0.375 3.589 3.960 0.006 0.000 0.286 16 G HA3 -0.375 3.589 3.960 0.006 0.000 0.286 16 G C 0.401 175.483 174.900 0.303 0.000 1.212 16 G CA 0.368 45.662 45.100 0.323 0.000 0.979 16 G HN 0.774 nan 8.290 nan 0.000 0.557 17 D N 1.438 122.014 120.400 0.294 0.000 2.310 17 D HA -0.018 4.626 4.640 0.006 0.000 0.212 17 D C 2.410 178.669 176.300 -0.068 0.000 0.965 17 D CA 1.455 55.488 54.000 0.055 0.000 0.879 17 D CB -0.630 40.166 40.800 -0.006 0.000 0.921 17 D HN 0.633 nan 8.370 nan 0.000 0.510 18 G N 0.715 109.527 108.800 0.020 0.000 2.443 18 G HA2 -0.176 3.788 3.960 0.006 0.000 0.219 18 G HA3 -0.176 3.788 3.960 0.006 0.000 0.219 18 G C 0.917 175.973 174.900 0.260 0.000 1.131 18 G CA 0.147 45.296 45.100 0.081 0.000 0.775 18 G HN 0.224 nan 8.290 nan 0.000 0.547 19 S N -0.590 115.271 115.700 0.270 0.000 2.525 19 S HA 0.254 4.728 4.470 0.006 0.000 0.285 19 S C -0.254 174.482 174.600 0.227 0.000 1.283 19 S CA -0.365 57.963 58.200 0.212 0.000 1.072 19 S CB 0.073 63.443 63.200 0.284 0.000 0.867 19 S HN 0.403 nan 8.310 nan 0.000 0.492 20 C N 7.232 126.487 119.300 -0.076 0.000 2.481 20 C HA 0.767 5.231 4.460 0.006 0.000 0.324 20 C C -1.235 173.610 174.990 -0.241 0.000 1.170 20 C CA -0.858 58.014 59.018 -0.244 0.000 1.361 20 C CB -0.515 26.656 27.740 -0.948 0.000 1.977 20 C HN 0.853 nan 8.230 nan 0.000 0.459 21 F N 5.320 125.225 119.950 -0.076 0.000 2.507 21 F HA 0.505 5.036 4.527 0.006 0.000 0.327 21 F C -1.341 174.278 175.800 -0.301 0.000 1.068 21 F CA -1.947 55.992 58.000 -0.103 0.000 0.965 21 F CB 1.261 40.225 39.000 -0.060 0.000 1.192 21 F HN 0.355 nan 8.300 nan 0.000 0.476 22 P HA -0.245 nan 4.420 nan 0.000 0.219 22 P C 0.846 178.026 177.300 -0.201 0.000 1.153 22 P CA 1.902 64.722 63.100 -0.466 0.000 0.865 22 P CB -0.006 31.539 31.700 -0.257 0.000 0.788 23 D N -1.141 119.226 120.400 -0.055 0.000 2.378 23 D HA -0.034 4.610 4.640 0.006 0.000 0.227 23 D C 1.301 177.623 176.300 0.037 0.000 1.012 23 D CA 0.714 54.703 54.000 -0.018 0.000 0.905 23 D CB -0.857 39.937 40.800 -0.010 0.000 0.895 23 D HN 0.154 nan 8.370 nan 0.000 0.532 24 A N 0.203 123.062 122.820 0.066 0.000 2.275 24 A HA 0.251 4.575 4.320 0.006 0.000 0.212 24 A C 1.017 178.767 177.584 0.276 0.000 1.201 24 A CA -0.355 51.788 52.037 0.177 0.000 0.843 24 A CB -0.246 18.897 19.000 0.239 0.000 0.873 24 A HN 0.236 nan 8.150 nan 0.000 0.492 25 I N 0.965 121.616 120.570 0.135 0.000 2.342 25 I HA 0.112 4.286 4.170 0.006 0.000 0.291 25 I C -0.444 175.691 176.117 0.030 0.000 1.010 25 I CA -0.650 60.710 61.300 0.100 0.000 1.308 25 I CB 1.172 39.105 38.000 -0.111 0.000 1.400 25 I HN 0.046 nan 8.210 nan 0.000 0.488 26 D N 9.315 129.722 120.400 0.011 0.000 2.346 26 D HA 0.112 4.756 4.640 0.006 0.000 0.260 26 D C -1.595 174.635 176.300 -0.117 0.000 1.252 26 D CA -1.985 52.027 54.000 0.019 0.000 0.895 26 D CB 1.301 42.146 40.800 0.076 0.000 1.097 26 D HN 0.207 nan 8.370 nan 0.000 0.489 27 P HA -0.113 nan 4.420 nan 0.000 0.218 27 P C 0.444 177.355 177.300 -0.649 0.000 1.146 27 P CA 1.054 63.870 63.100 -0.474 0.000 0.813 27 P CB 0.017 31.311 31.700 -0.677 0.000 0.778 28 F N -2.894 117.018 119.950 -0.063 0.000 2.695 28 F HA 0.201 4.732 4.527 0.006 0.000 0.303 28 F C 1.800 177.562 175.800 -0.064 0.000 1.091 28 F CA -0.250 57.718 58.000 -0.054 0.000 1.300 28 F CB -0.567 38.414 39.000 -0.031 0.000 1.071 28 F HN -0.172 nan 8.300 nan 0.000 0.578 29 L N -0.298 120.925 121.223 0.000 0.000 1.993 29 L HA 0.040 4.384 4.340 0.006 0.000 0.206 29 L C 1.019 177.852 176.870 -0.063 0.000 1.074 29 L CA 1.387 56.193 54.840 -0.057 0.000 0.746 29 L CB -0.216 41.706 42.059 -0.227 0.000 0.896 29 L HN 0.045 nan 8.230 nan 0.000 0.435 30 c N -0.882 117.650 118.600 -0.113 0.000 2.362 30 c HA 0.420 4.994 4.570 0.006 0.000 0.363 30 c C 2.004 176.061 174.090 -0.055 0.000 1.220 30 c CA 0.106 56.393 56.329 -0.071 0.000 2.379 30 c CB 1.021 43.478 42.510 -0.088 0.000 2.351 30 c HN 0.659 nan 8.230 nan 0.000 0.582 31 T N -2.417 112.139 114.554 0.004 0.000 3.037 31 T HA 0.137 4.491 4.350 0.006 0.000 0.252 31 T C 0.010 174.588 174.700 -0.203 0.000 1.073 31 T CA 0.757 62.837 62.100 -0.033 0.000 1.091 31 T CB -0.172 68.760 68.868 0.107 0.000 0.935 31 T HN 0.790 nan 8.240 nan 0.000 0.488 32 H N -0.224 118.799 119.070 -0.079 0.000 2.877 32 H HA 0.684 5.243 4.556 0.006 0.000 0.347 32 H C -1.468 173.821 175.328 -0.066 0.000 1.042 32 H CA -0.733 55.282 56.048 -0.054 0.000 1.276 32 H CB 2.054 31.788 29.762 -0.046 0.000 1.681 32 H HN 0.028 nan 8.280 nan 0.000 0.521 33 V N 4.693 124.637 119.914 0.050 0.000 2.495 33 V HA 0.395 4.519 4.120 0.006 0.000 0.298 33 V C -0.046 176.084 176.094 0.061 0.000 1.031 33 V CA -0.579 61.728 62.300 0.012 0.000 0.871 33 V CB 1.576 33.386 31.823 -0.022 0.000 0.988 33 V HN 0.643 nan 8.190 nan 0.000 0.432 34 I N 4.487 125.040 120.570 -0.028 0.000 2.362 34 I HA 0.360 4.534 4.170 0.006 0.000 0.289 34 I C -0.987 175.192 176.117 0.102 0.000 0.994 34 I CA -0.703 60.586 61.300 -0.019 0.000 1.158 34 I CB 1.537 39.301 38.000 -0.393 0.000 1.315 34 I HN 0.593 nan 8.210 nan 0.000 0.451 35 Y N 5.750 126.108 120.300 0.097 0.000 2.365 35 Y HA 0.291 4.845 4.550 0.006 0.000 0.340 35 Y C 0.002 175.898 175.900 -0.007 0.000 1.016 35 Y CA 0.171 58.342 58.100 0.117 0.000 1.196 35 Y CB 0.945 39.568 38.460 0.272 0.000 1.167 35 Y HN 0.495 nan 8.280 nan 0.000 0.509 36 S N 6.427 121.881 115.700 -0.410 0.000 2.473 36 S HA 0.648 5.122 4.470 0.006 0.000 0.307 36 S C -1.418 172.887 174.600 -0.491 0.000 1.094 36 S CA -0.527 57.244 58.200 -0.715 0.000 1.070 36 S CB 0.817 63.114 63.200 -1.505 0.000 1.019 36 S HN 0.504 nan 8.310 nan 0.000 0.480 37 F N 0.831 120.826 119.950 0.076 0.000 2.613 37 F HA 0.727 5.258 4.527 0.006 0.000 0.314 37 F C 0.242 176.211 175.800 0.281 0.000 1.075 37 F CA -0.968 57.107 58.000 0.125 0.000 0.945 37 F CB 1.441 40.402 39.000 -0.065 0.000 1.310 37 F HN 0.637 nan 8.300 nan 0.000 0.467 38 A N 1.665 124.799 122.820 0.524 0.000 2.293 38 A HA 0.612 4.936 4.320 0.006 0.000 0.302 38 A C -0.443 177.451 177.584 0.517 0.000 1.119 38 A CA -0.414 51.918 52.037 0.492 0.000 0.823 38 A CB 0.723 19.895 19.000 0.286 0.000 1.097 38 A HN 0.728 nan 8.150 nan 0.000 0.491 39 N N -0.292 118.712 118.700 0.505 0.000 2.538 39 N HA 0.645 5.389 4.740 0.006 0.000 0.292 39 N C -0.999 174.587 175.510 0.127 0.000 1.262 39 N CA -0.431 52.830 53.050 0.352 0.000 0.976 39 N CB 0.639 39.153 38.487 0.046 0.000 1.161 39 N HN 0.516 nan 8.380 nan 0.000 0.598 40 I N 0.208 120.843 120.570 0.108 0.000 2.534 40 I HA 0.288 4.462 4.170 0.006 0.000 0.288 40 I C -0.897 175.196 176.117 -0.039 0.000 1.077 40 I CA -0.484 60.813 61.300 -0.005 0.000 1.051 40 I CB 1.965 39.877 38.000 -0.146 0.000 1.234 40 I HN 0.289 nan 8.210 nan 0.000 0.425 41 S N 3.759 119.435 115.700 -0.039 0.000 2.547 41 S HA 0.352 4.826 4.470 0.006 0.000 0.281 41 S C -0.269 174.313 174.600 -0.031 0.000 1.118 41 S CA -0.756 57.414 58.200 -0.050 0.000 0.947 41 S CB 1.578 64.755 63.200 -0.038 0.000 1.053 41 S HN 0.805 nan 8.310 nan 0.000 0.482 42 N N 2.984 121.658 118.700 -0.044 0.000 2.699 42 N HA -0.197 4.547 4.740 0.006 0.000 0.256 42 N C -0.519 174.984 175.510 -0.012 0.000 0.993 42 N CA 0.333 53.366 53.050 -0.028 0.000 0.759 42 N CB -1.201 37.281 38.487 -0.009 0.000 0.906 42 N HN 0.675 nan 8.380 nan 0.000 0.541 43 N N -1.586 117.094 118.700 -0.033 0.000 2.693 43 N HA -0.203 4.541 4.740 0.006 0.000 0.249 43 N C -0.819 174.762 175.510 0.119 0.000 1.119 43 N CA 1.527 54.575 53.050 -0.004 0.000 0.717 43 N CB -0.733 37.756 38.487 0.004 0.000 1.071 43 N HN 0.751 nan 8.380 nan 0.000 0.555 44 E N -0.297 119.965 120.200 0.102 0.000 2.266 44 E HA 0.463 4.817 4.350 0.006 0.000 0.268 44 E C 0.032 176.695 176.600 0.105 0.000 0.879 44 E CA -0.931 55.554 56.400 0.140 0.000 0.762 44 E CB 2.232 31.964 29.700 0.054 0.000 1.199 44 E HN 0.206 nan 8.360 nan 0.000 0.422 45 I N 2.061 122.679 120.570 0.079 0.000 2.752 45 I HA -0.015 4.158 4.170 0.006 0.000 0.287 45 I C -0.377 175.473 176.117 -0.444 0.000 1.188 45 I CA 1.098 62.332 61.300 -0.110 0.000 1.427 45 I CB 0.328 38.172 38.000 -0.260 0.000 1.365 45 I HN 0.527 nan 8.210 nan 0.000 0.585 46 D N 3.534 123.727 120.400 -0.345 0.000 2.643 46 D HA 0.363 5.006 4.640 0.006 0.000 0.283 46 D C -0.840 175.495 176.300 0.059 0.000 1.242 46 D CA -0.103 53.771 54.000 -0.211 0.000 0.863 46 D CB 1.571 42.355 40.800 -0.028 0.000 1.382 46 D HN 0.623 nan 8.370 nan 0.000 0.444 47 T N -2.016 112.702 114.554 0.274 0.000 2.732 47 T HA 0.202 4.556 4.350 0.006 0.000 0.287 47 T C 0.256 175.179 174.700 0.371 0.000 0.993 47 T CA -0.237 62.095 62.100 0.387 0.000 0.966 47 T CB 1.096 70.132 68.868 0.281 0.000 1.047 47 T HN 0.541 nan 8.240 nan 0.000 0.527 48 W N -0.237 121.204 121.300 0.236 0.000 4.332 48 W HA 0.289 4.953 4.660 0.007 0.000 0.205 48 W C 0.036 176.702 176.519 0.245 0.000 0.907 48 W CA 0.085 57.578 57.345 0.247 0.000 2.184 48 W CB -0.023 29.625 29.460 0.313 0.000 0.933 48 W HN 0.564 nan 8.180 nan 0.000 0.867 49 E N 1.621 122.204 120.200 0.637 0.000 2.371 49 E HA -0.013 4.341 4.350 0.006 0.000 0.257 49 E C 1.421 178.201 176.600 0.300 0.000 1.134 49 E CA 0.071 56.765 56.400 0.491 0.000 0.919 49 E CB -0.117 29.774 29.700 0.318 0.000 1.025 49 E HN 0.327 nan 8.360 nan 0.000 0.438 50 W N 2.340 123.785 121.300 0.242 0.000 2.402 50 W HA -0.105 4.558 4.660 0.007 0.000 0.286 50 W C 0.616 177.208 176.519 0.122 0.000 1.221 50 W CA 0.926 58.367 57.345 0.159 0.000 1.257 50 W CB -0.758 28.791 29.460 0.148 0.000 1.120 50 W HN 0.369 nan 8.180 nan 0.000 0.551 51 N N 0.825 119.054 118.700 -0.786 0.000 2.279 51 N HA -0.053 4.691 4.740 0.006 0.000 0.226 51 N C 0.499 175.757 175.510 -0.419 0.000 1.126 51 N CA 0.141 52.767 53.050 -0.706 0.000 0.846 51 N CB -0.689 37.066 38.487 -1.220 0.000 1.050 51 N HN -0.109 nan 8.380 nan 0.000 0.502 52 D N 0.891 121.086 120.400 -0.342 0.000 2.116 52 D HA -0.152 4.492 4.640 0.006 0.000 0.193 52 D C 2.100 177.825 176.300 -0.959 0.000 0.998 52 D CA 1.698 55.353 54.000 -0.575 0.000 0.836 52 D CB -0.071 40.391 40.800 -0.563 0.000 0.951 52 D HN 0.291 nan 8.370 nan 0.000 0.449 53 V N -0.847 118.652 119.914 -0.691 0.000 2.453 53 V HA -0.234 3.890 4.120 0.006 0.000 0.252 53 V C 2.209 178.157 176.094 -0.244 0.000 1.068 53 V CA 2.012 64.016 62.300 -0.494 0.000 1.070 53 V CB -1.403 30.324 31.823 -0.160 0.000 0.664 53 V HN 0.050 nan 8.190 nan 0.000 0.461 54 T N 1.168 115.596 114.554 -0.211 0.000 2.732 54 T HA 0.090 4.444 4.350 0.006 0.000 0.261 54 T C 1.902 176.553 174.700 -0.081 0.000 1.040 54 T CA 1.784 63.816 62.100 -0.113 0.000 1.145 54 T CB -0.332 68.472 68.868 -0.107 0.000 0.866 54 T HN 0.404 nan 8.240 nan 0.000 0.427 55 L N -0.147 121.020 121.223 -0.092 0.000 2.131 55 L HA -0.090 4.253 4.340 0.006 0.000 0.210 55 L C 2.513 179.408 176.870 0.042 0.000 1.092 55 L CA 1.262 56.124 54.840 0.037 0.000 0.759 55 L CB -0.750 41.411 42.059 0.170 0.000 0.903 55 L HN 0.255 nan 8.230 nan 0.000 0.435 56 Y N 0.624 120.789 120.300 -0.225 0.000 2.114 56 Y HA -0.289 4.265 4.550 0.006 0.000 0.284 56 Y C 2.557 178.288 175.900 -0.283 0.000 1.143 56 Y CA 1.351 59.250 58.100 -0.336 0.000 1.135 56 Y CB -0.946 37.309 38.460 -0.341 0.000 0.980 56 Y HN 0.271 nan 8.280 nan 0.000 0.499 57 D N -0.819 119.581 120.400 -0.000 0.000 2.149 57 D HA -0.147 4.497 4.640 0.006 0.000 0.198 57 D C 1.922 178.178 176.300 -0.073 0.000 0.990 57 D CA 1.981 55.951 54.000 -0.051 0.000 0.839 57 D CB -0.074 40.714 40.800 -0.020 0.000 0.948 57 D HN 0.258 nan 8.370 nan 0.000 0.460 58 T N 0.202 114.725 114.554 -0.050 0.000 2.708 58 T HA -0.139 4.215 4.350 0.006 0.000 0.266 58 T C 1.792 176.442 174.700 -0.085 0.000 1.037 58 T CA 1.160 63.228 62.100 -0.053 0.000 1.146 58 T CB -0.430 68.428 68.868 -0.017 0.000 0.865 58 T HN 0.133 nan 8.240 nan 0.000 0.435 59 L N 1.782 122.954 121.223 -0.086 0.000 2.017 59 L HA -0.005 4.339 4.340 0.006 0.000 0.208 59 L C 1.705 178.475 176.870 -0.166 0.000 1.073 59 L CA 1.832 56.601 54.840 -0.118 0.000 0.745 59 L CB -0.965 41.071 42.059 -0.039 0.000 0.894 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 N N -1.441 117.129 118.700 -0.217 0.000 2.512 60 N HA -0.121 4.623 4.740 0.006 0.000 0.183 60 N C 1.268 176.671 175.510 -0.180 0.000 1.073 60 N CA 1.018 53.917 53.050 -0.251 0.000 0.911 60 N CB -0.043 38.231 38.487 -0.354 0.000 0.964 60 N HN 0.610 nan 8.380 nan 0.000 0.447 61 T N -1.335 113.135 114.554 -0.141 0.000 3.085 61 T HA 0.067 4.421 4.350 0.006 0.000 0.263 61 T C 1.653 176.283 174.700 -0.118 0.000 1.127 61 T CA 0.310 62.342 62.100 -0.113 0.000 1.103 61 T CB -0.198 68.619 68.868 -0.085 0.000 0.921 61 T HN 0.147 nan 8.240 nan 0.000 0.510 62 L N 0.021 121.159 121.223 -0.141 0.000 2.275 62 L HA 0.058 4.402 4.340 0.006 0.000 0.215 62 L C 2.558 179.312 176.870 -0.193 0.000 1.119 62 L CA 1.060 55.802 54.840 -0.165 0.000 0.790 62 L CB -0.437 41.510 42.059 -0.186 0.000 0.919 62 L HN 0.248 nan 8.230 nan 0.000 0.443 63 K N -0.209 120.087 120.400 -0.174 0.000 2.504 63 K HA -0.070 4.254 4.320 0.006 0.000 0.195 63 K C 1.528 178.051 176.600 -0.129 0.000 1.036 63 K CA 0.373 56.559 56.287 -0.167 0.000 0.984 63 K CB -0.018 32.390 32.500 -0.154 0.000 0.788 63 K HN 0.222 nan 8.250 nan 0.000 0.488 64 N N 0.543 119.177 118.700 -0.111 0.000 2.354 64 N HA -0.028 4.716 4.740 0.006 0.000 0.179 64 N C 1.254 176.733 175.510 -0.052 0.000 1.021 64 N CA 0.803 53.809 53.050 -0.073 0.000 0.887 64 N CB 0.259 38.709 38.487 -0.061 0.000 0.974 64 N HN 0.186 nan 8.380 nan 0.000 0.437 65 R N -0.343 120.110 120.500 -0.078 0.000 2.128 65 R HA 0.127 4.471 4.340 0.006 0.000 0.211 65 R C 0.057 176.337 176.300 -0.033 0.000 1.067 65 R CA 0.308 56.398 56.100 -0.018 0.000 1.010 65 R CB -0.075 30.212 30.300 -0.021 0.000 0.922 65 R HN 0.041 nan 8.270 nan 0.000 0.457 66 N N 1.217 119.746 118.700 -0.285 0.000 2.569 66 N HA 0.173 4.917 4.740 0.006 0.000 0.254 66 N C -2.359 173.043 175.510 -0.180 0.000 1.004 66 N CA -2.382 50.464 53.050 -0.340 0.000 0.904 66 N CB 1.851 39.795 38.487 -0.906 0.000 1.165 66 N HN -0.225 nan 8.380 nan 0.000 0.513 67 P HA 0.027 nan 4.420 nan 0.000 0.229 67 P C 0.640 177.895 177.300 -0.076 0.000 1.160 67 P CA 0.795 63.855 63.100 -0.067 0.000 0.777 67 P CB 0.429 32.112 31.700 -0.028 0.000 0.814 68 K N -0.764 119.595 120.400 -0.069 0.000 2.459 68 K HA 0.101 4.425 4.320 0.006 0.000 0.193 68 K C 0.814 177.330 176.600 -0.139 0.000 1.030 68 K CA -0.046 56.195 56.287 -0.076 0.000 1.026 68 K CB -0.222 32.256 32.500 -0.036 0.000 0.809 68 K HN 0.255 nan 8.250 nan 0.000 0.504 69 L N 2.581 123.700 121.223 -0.174 0.000 2.410 69 L HA 0.037 4.381 4.340 0.006 0.000 0.273 69 L C -0.298 176.443 176.870 -0.215 0.000 1.152 69 L CA 0.549 55.256 54.840 -0.222 0.000 0.855 69 L CB 0.464 42.376 42.059 -0.246 0.000 1.129 69 L HN -0.086 nan 8.230 nan 0.000 0.463 70 K N 3.288 123.518 120.400 -0.282 0.000 2.207 70 K HA 0.497 4.821 4.320 0.006 0.000 0.255 70 K C -0.265 176.284 176.600 -0.087 0.000 0.941 70 K CA -0.495 55.673 56.287 -0.198 0.000 0.825 70 K CB 2.119 34.459 32.500 -0.266 0.000 1.119 70 K HN 0.699 nan 8.250 nan 0.000 0.430 71 T N -0.446 114.114 114.554 0.011 0.000 2.908 71 T HA 0.789 5.143 4.350 0.006 0.000 0.290 71 T C -0.352 174.529 174.700 0.302 0.000 1.034 71 T CA -0.831 61.344 62.100 0.124 0.000 1.010 71 T CB 1.138 70.029 68.868 0.038 0.000 1.068 71 T HN 0.218 nan 8.240 nan 0.000 0.481 72 L N 1.144 122.579 121.223 0.352 0.000 2.376 72 L HA 0.745 5.088 4.340 0.006 0.000 0.258 72 L C -1.206 175.690 176.870 0.042 0.000 1.013 72 L CA -1.007 53.982 54.840 0.250 0.000 0.822 72 L CB 2.094 44.262 42.059 0.182 0.000 1.388 72 L HN 0.718 nan 8.230 nan 0.000 0.413 73 L N 0.467 121.500 121.223 -0.316 0.000 2.313 73 L HA 0.691 5.035 4.340 0.006 0.000 0.283 73 L C -0.190 176.668 176.870 -0.020 0.000 1.013 73 L CA 0.201 54.775 54.840 -0.445 0.000 0.816 73 L CB 1.717 43.162 42.059 -1.023 0.000 1.236 73 L HN 0.574 nan 8.230 nan 0.000 0.419 74 S N 3.608 119.409 115.700 0.169 0.000 2.554 74 S HA 0.781 5.255 4.470 0.006 0.000 0.278 74 S C -0.650 174.183 174.600 0.387 0.000 1.242 74 S CA -0.585 57.819 58.200 0.339 0.000 1.051 74 S CB 0.775 64.301 63.200 0.543 0.000 0.986 74 S HN 0.508 nan 8.310 nan 0.000 0.502 75 V N 3.110 123.209 119.914 0.310 0.000 2.628 75 V HA 0.949 5.072 4.120 0.006 0.000 0.306 75 V C 1.109 177.195 176.094 -0.012 0.000 1.045 75 V CA 0.047 62.446 62.300 0.164 0.000 0.905 75 V CB 0.279 32.212 31.823 0.182 0.000 0.997 75 V HN 1.323 nan 8.190 nan 0.000 0.436 76 G N 2.007 110.516 108.800 -0.485 0.000 2.662 76 G HA2 0.436 4.400 3.960 0.006 0.000 0.236 76 G HA3 0.436 4.400 3.960 0.006 0.000 0.236 76 G C 0.553 174.946 174.900 -0.846 0.000 1.212 76 G CA 0.109 44.740 45.100 -0.781 0.000 0.968 76 G HN 2.820 nan 8.290 nan 0.000 0.576 77 G N -3.030 105.146 108.800 -1.041 0.000 2.466 77 G HA2 0.080 4.043 3.960 0.006 0.000 0.316 77 G HA3 0.080 4.043 3.960 0.006 0.000 0.316 77 G C 0.607 174.985 174.900 -0.868 0.000 1.270 77 G CA 0.619 44.619 45.100 -1.833 0.000 0.982 77 G HN 1.355 nan 8.290 nan 0.000 0.506 78 W N 0.328 121.371 121.300 -0.429 0.000 2.523 78 W HA 0.068 4.731 4.660 0.005 0.000 0.278 78 W C 1.974 178.447 176.519 -0.078 0.000 1.236 78 W CA 1.156 58.391 57.345 -0.184 0.000 1.306 78 W CB -0.279 29.097 29.460 -0.140 0.000 1.101 78 W HN 0.523 nan 8.180 nan 0.000 0.577 79 N N -0.430 118.356 118.700 0.143 0.000 2.327 79 N HA 0.036 4.780 4.740 0.006 0.000 0.231 79 N C -0.860 174.853 175.510 0.339 0.000 1.130 79 N CA -0.160 53.010 53.050 0.200 0.000 0.845 79 N CB -0.264 38.335 38.487 0.186 0.000 1.073 79 N HN -0.191 nan 8.380 nan 0.000 0.496 80 F N 1.026 121.028 119.950 0.087 0.000 2.430 80 F HA 0.451 4.982 4.527 0.006 0.000 0.362 80 F C 0.688 176.474 175.800 -0.023 0.000 1.103 80 F CA -1.061 56.974 58.000 0.059 0.000 1.045 80 F CB 0.544 39.552 39.000 0.013 0.000 1.276 80 F HN -0.072 nan 8.300 nan 0.000 0.444 81 G N 6.960 115.602 108.800 -0.264 0.000 2.265 81 G HA2 0.100 4.063 3.960 0.006 0.000 0.240 81 G HA3 0.100 4.063 3.960 0.006 0.000 0.240 81 G C -1.724 173.138 174.900 -0.064 0.000 1.270 81 G CA -0.834 44.177 45.100 -0.148 0.000 0.901 81 G HN 0.561 nan 8.290 nan 0.000 0.507 82 P HA -0.063 nan 4.420 nan 0.000 0.223 82 P C 0.946 178.337 177.300 0.151 0.000 1.151 82 P CA 0.932 64.184 63.100 0.254 0.000 0.787 82 P CB 0.456 32.379 31.700 0.371 0.000 0.788 83 E N 0.633 120.860 120.200 0.044 0.000 2.110 83 E HA -0.131 4.223 4.350 0.006 0.000 0.193 83 E C 2.221 178.750 176.600 -0.118 0.000 0.988 83 E CA 1.037 57.437 56.400 0.001 0.000 0.804 83 E CB -0.812 28.869 29.700 -0.032 0.000 0.745 83 E HN 0.286 nan 8.360 nan 0.000 0.458 84 R N -0.281 120.069 120.500 -0.250 0.000 2.091 84 R HA -0.124 4.220 4.340 0.006 0.000 0.238 84 R C 2.110 178.176 176.300 -0.390 0.000 1.136 84 R CA 1.338 57.192 56.100 -0.411 0.000 0.959 84 R CB -0.514 29.305 30.300 -0.802 0.000 0.856 84 R HN 0.149 nan 8.270 nan 0.000 0.437 85 F N 1.076 120.779 119.950 -0.411 0.000 2.075 85 F HA -0.224 4.307 4.527 0.007 0.000 0.297 85 F C 2.836 178.083 175.800 -0.921 0.000 1.113 85 F CA 1.559 59.075 58.000 -0.806 0.000 1.218 85 F CB -0.813 37.188 39.000 -1.664 0.000 0.984 85 F HN -0.055 nan 8.300 nan 0.000 0.472 86 S N -0.239 115.221 115.700 -0.400 0.000 2.380 86 S HA -0.322 4.152 4.470 0.006 0.000 0.229 86 S C 2.278 176.853 174.600 -0.042 0.000 1.050 86 S CA 1.694 59.900 58.200 0.011 0.000 1.100 86 S CB -0.804 62.528 63.200 0.220 0.000 0.984 86 S HN 0.394 nan 8.310 nan 0.000 0.434 87 A N 0.225 122.983 122.820 -0.103 0.000 2.070 87 A HA 0.044 4.368 4.320 0.006 0.000 0.220 87 A C 2.055 179.555 177.584 -0.140 0.000 1.159 87 A CA 1.286 53.258 52.037 -0.109 0.000 0.656 87 A CB -0.545 18.382 19.000 -0.121 0.000 0.800 87 A HN 0.648 nan 8.150 nan 0.000 0.453 88 I N -1.107 119.345 120.570 -0.195 0.000 2.585 88 I HA -0.094 4.080 4.170 0.006 0.000 0.254 88 I C 2.793 178.841 176.117 -0.114 0.000 1.129 88 I CA 0.808 61.996 61.300 -0.187 0.000 1.455 88 I CB -0.120 37.690 38.000 -0.317 0.000 1.111 88 I HN 0.312 nan 8.210 nan 0.000 0.433 89 A N 0.580 123.346 122.820 -0.091 0.000 1.968 89 A HA -0.137 4.186 4.320 0.006 0.000 0.217 89 A C 2.400 179.930 177.584 -0.090 0.000 1.169 89 A CA 1.700 53.758 52.037 0.034 0.000 0.638 89 A CB -0.562 18.586 19.000 0.247 0.000 0.812 89 A HN 0.476 nan 8.150 nan 0.000 0.446 90 S N -0.404 115.153 115.700 -0.239 0.000 2.461 90 S HA 0.050 4.523 4.470 0.006 0.000 0.228 90 S C 0.761 175.156 174.600 -0.343 0.000 1.005 90 S CA 0.437 58.272 58.200 -0.608 0.000 0.942 90 S CB -0.113 62.847 63.200 -0.400 0.000 0.776 90 S HN 0.485 nan 8.310 nan 0.000 0.514 91 K N 2.678 122.974 120.400 -0.174 0.000 2.299 91 K HA 0.231 4.554 4.320 0.006 0.000 0.268 91 K C 1.187 177.750 176.600 -0.063 0.000 1.075 91 K CA 0.185 56.411 56.287 -0.102 0.000 0.936 91 K CB 1.090 33.546 32.500 -0.074 0.000 1.228 91 K HN 0.345 nan 8.250 nan 0.000 0.454 92 T N -0.059 114.467 114.554 -0.047 0.000 2.760 92 T HA -0.299 4.055 4.350 0.006 0.000 0.269 92 T C 1.732 176.432 174.700 -0.001 0.000 1.047 92 T CA 1.496 63.589 62.100 -0.012 0.000 1.139 92 T CB 0.013 68.881 68.868 -0.000 0.000 0.855 92 T HN 0.409 nan 8.240 nan 0.000 0.471 93 Q N 1.603 121.398 119.800 -0.008 0.000 2.016 93 Q HA -0.022 4.322 4.340 0.006 0.000 0.200 93 Q C 2.681 178.685 176.000 0.007 0.000 0.978 93 Q CA 2.271 58.073 55.803 -0.001 0.000 0.833 93 Q CB -0.522 28.212 28.738 -0.007 0.000 0.895 93 Q HN 0.829 nan 8.270 nan 0.000 0.427 94 S N -0.455 115.243 115.700 -0.004 0.000 2.428 94 S HA -0.097 4.376 4.470 0.006 0.000 0.230 94 S C 1.869 176.495 174.600 0.044 0.000 1.014 94 S CA 0.799 59.002 58.200 0.004 0.000 0.957 94 S CB -0.229 62.952 63.200 -0.033 0.000 0.784 94 S HN 0.346 nan 8.310 nan 0.000 0.499 95 R N 1.767 122.292 120.500 0.042 0.000 2.062 95 R HA 0.032 4.375 4.340 0.006 0.000 0.231 95 R C 2.688 179.064 176.300 0.127 0.000 1.136 95 R CA 1.160 57.321 56.100 0.101 0.000 0.948 95 R CB -0.326 30.015 30.300 0.069 0.000 0.845 95 R HN 0.351 nan 8.270 nan 0.000 0.430 96 R N -0.087 120.454 120.500 0.067 0.000 2.105 96 R HA -0.122 4.222 4.340 0.006 0.000 0.239 96 R C 1.723 178.055 176.300 0.052 0.000 1.135 96 R CA 2.109 58.236 56.100 0.046 0.000 0.967 96 R CB -0.385 29.930 30.300 0.027 0.000 0.861 96 R HN 0.328 nan 8.270 nan 0.000 0.442 97 T N 0.892 115.486 114.554 0.067 0.000 2.674 97 T HA -0.181 4.172 4.350 0.006 0.000 0.265 97 T C 1.360 176.121 174.700 0.101 0.000 1.039 97 T CA 1.619 63.761 62.100 0.069 0.000 1.150 97 T CB -0.460 68.446 68.868 0.063 0.000 0.864 97 T HN 0.298 nan 8.240 nan 0.000 0.427 98 F N 1.827 121.767 119.950 -0.016 0.000 2.069 98 F HA -0.058 4.473 4.527 0.006 0.000 0.298 98 F C 2.015 177.820 175.800 0.007 0.000 1.113 98 F CA 0.853 58.842 58.000 -0.019 0.000 1.214 98 F CB -0.708 38.271 39.000 -0.034 0.000 0.978 98 F HN 0.093 nan 8.300 nan 0.000 0.474 99 I N 0.401 120.870 120.570 -0.169 0.000 2.151 99 I HA -0.348 3.826 4.170 0.006 0.000 0.243 99 I C 2.510 178.535 176.117 -0.155 0.000 1.080 99 I CA 1.565 62.715 61.300 -0.250 0.000 1.339 99 I CB -0.573 37.376 38.000 -0.085 0.000 1.039 99 I HN 0.102 nan 8.210 nan 0.000 0.409 100 K N 0.566 120.929 120.400 -0.063 0.000 2.211 100 K HA -0.121 4.203 4.320 0.006 0.000 0.203 100 K C 2.280 178.871 176.600 -0.014 0.000 1.050 100 K CA 1.622 57.900 56.287 -0.016 0.000 0.945 100 K CB -0.137 32.368 32.500 0.008 0.000 0.732 100 K HN 0.432 nan 8.250 nan 0.000 0.451 101 S N 0.022 115.691 115.700 -0.051 0.000 2.428 101 S HA -0.060 4.414 4.470 0.006 0.000 0.230 101 S C 2.105 176.695 174.600 -0.016 0.000 1.014 101 S CA 0.758 58.946 58.200 -0.020 0.000 0.957 101 S CB -0.313 62.878 63.200 -0.014 0.000 0.784 101 S HN -0.037 nan 8.310 nan 0.000 0.499 102 V N 3.246 123.095 119.914 -0.109 0.000 2.223 102 V HA -0.051 4.073 4.120 0.006 0.000 0.244 102 V C -0.159 176.008 176.094 0.121 0.000 1.045 102 V CA 1.972 64.256 62.300 -0.026 0.000 1.000 102 V CB -1.798 29.954 31.823 -0.119 0.000 0.635 102 V HN 0.359 nan 8.190 nan 0.000 0.445 103 P HA -0.139 nan 4.420 nan 0.000 0.214 103 P C -1.331 175.998 177.300 0.047 0.000 1.169 103 P CA 2.242 65.364 63.100 0.037 0.000 0.908 103 P CB -1.331 30.391 31.700 0.037 0.000 0.791 104 P HA -0.202 nan 4.420 nan 0.000 0.216 104 P C 1.503 178.849 177.300 0.077 0.000 1.153 104 P CA 1.208 64.341 63.100 0.055 0.000 0.858 104 P CB -0.539 31.205 31.700 0.073 0.000 0.789 105 F N -0.082 119.882 119.950 0.024 0.000 2.046 105 F HA -0.205 4.325 4.527 0.006 0.000 0.297 105 F C 1.968 177.833 175.800 0.109 0.000 1.123 105 F CA 1.516 59.567 58.000 0.086 0.000 1.199 105 F CB -1.007 38.062 39.000 0.115 0.000 0.972 105 F HN -0.250 nan 8.300 nan 0.000 0.474 106 L N 0.130 121.476 121.223 0.205 0.000 2.042 106 L HA -0.205 4.139 4.340 0.006 0.000 0.210 106 L C 2.491 179.380 176.870 0.031 0.000 1.076 106 L CA 1.591 56.522 54.840 0.153 0.000 0.749 106 L CB -1.431 40.684 42.059 0.093 0.000 0.893 106 L HN 0.032 nan 8.230 nan 0.000 0.432 107 R N -0.840 119.640 120.500 -0.034 0.000 2.073 107 R HA -0.111 4.233 4.340 0.006 0.000 0.234 107 R C 2.308 178.522 176.300 -0.144 0.000 1.134 107 R CA 1.789 57.840 56.100 -0.081 0.000 0.952 107 R CB -1.100 29.158 30.300 -0.070 0.000 0.850 107 R HN 0.316 nan 8.270 nan 0.000 0.433 108 T N -0.074 114.346 114.554 -0.224 0.000 2.720 108 T HA -0.119 4.235 4.350 0.006 0.000 0.268 108 T C 1.196 175.608 174.700 -0.480 0.000 1.037 108 T CA 1.451 63.324 62.100 -0.378 0.000 1.144 108 T CB -0.247 68.286 68.868 -0.558 0.000 0.864 108 T HN 0.325 nan 8.240 nan 0.000 0.444 109 H N -0.282 118.669 119.070 -0.198 0.000 2.551 109 H HA 0.311 4.870 4.556 0.006 0.000 0.266 109 H C 1.891 177.017 175.328 -0.335 0.000 0.964 109 H CA 0.656 56.574 56.048 -0.217 0.000 1.180 109 H CB 0.124 29.759 29.762 -0.212 0.000 1.408 109 H HN 0.540 nan 8.280 nan 0.000 0.563 110 G N 0.449 109.133 108.800 -0.194 0.000 2.130 110 G HA2 -0.235 3.729 3.960 0.006 0.000 0.216 110 G HA3 -0.235 3.729 3.960 0.006 0.000 0.216 110 G C -0.219 174.476 174.900 -0.342 0.000 0.999 110 G CA -0.319 44.623 45.100 -0.263 0.000 0.686 110 G HN 0.157 nan 8.290 nan 0.000 0.515 111 F N 0.675 120.545 119.950 -0.132 0.000 2.370 111 F HA 0.446 4.976 4.527 0.006 0.000 0.324 111 F C 1.350 177.093 175.800 -0.095 0.000 1.116 111 F CA -0.248 57.684 58.000 -0.113 0.000 1.123 111 F CB 0.801 39.733 39.000 -0.113 0.000 1.238 111 F HN 0.003 nan 8.300 nan 0.000 0.536 112 D N 0.605 121.092 120.400 0.145 0.000 2.369 112 D HA 0.281 4.925 4.640 0.006 0.000 0.211 112 D C 0.612 176.938 176.300 0.043 0.000 1.077 112 D CA 0.388 54.418 54.000 0.050 0.000 0.842 112 D CB 0.822 41.645 40.800 0.039 0.000 0.947 112 D HN 0.649 nan 8.370 nan 0.000 0.509 113 G N 0.659 109.508 108.800 0.081 0.000 2.328 113 G HA2 0.372 4.336 3.960 0.006 0.000 0.295 113 G HA3 0.372 4.336 3.960 0.006 0.000 0.295 113 G C -2.304 172.655 174.900 0.097 0.000 1.413 113 G CA -0.829 44.304 45.100 0.056 0.000 0.817 113 G HN 0.054 nan 8.290 nan 0.000 0.546 114 L N 0.036 121.369 121.223 0.182 0.000 2.342 114 L HA 0.878 5.222 4.340 0.006 0.000 0.271 114 L C -1.214 175.735 176.870 0.132 0.000 1.008 114 L CA -0.631 54.311 54.840 0.170 0.000 0.818 114 L CB 2.265 44.500 42.059 0.294 0.000 1.296 114 L HN 0.623 nan 8.230 nan 0.000 0.427 115 D N 3.349 123.826 120.400 0.128 0.000 2.481 115 D HA 0.357 5.001 4.640 0.006 0.000 0.246 115 D C -1.292 175.118 176.300 0.183 0.000 1.109 115 D CA -0.176 53.904 54.000 0.133 0.000 0.845 115 D CB 1.040 41.950 40.800 0.185 0.000 1.160 115 D HN 0.522 nan 8.370 nan 0.000 0.534 116 L N 3.245 124.548 121.223 0.133 0.000 2.283 116 L HA 0.534 4.878 4.340 0.006 0.000 0.287 116 L C 0.362 177.275 176.870 0.072 0.000 1.073 116 L CA -0.646 54.266 54.840 0.119 0.000 0.822 116 L CB 1.183 43.287 42.059 0.074 0.000 1.186 116 L HN 0.567 nan 8.230 nan 0.000 0.436 117 A N 4.440 127.291 122.820 0.052 0.000 3.232 117 A HA 0.145 4.469 4.320 0.006 0.000 0.312 117 A C -0.691 176.765 177.584 -0.215 0.000 1.185 117 A CA -0.468 51.525 52.037 -0.074 0.000 1.011 117 A CB -0.177 18.795 19.000 -0.047 0.000 1.096 117 A HN 0.717 nan 8.150 nan 0.000 0.543 118 W N 2.858 123.829 121.300 -0.548 0.000 2.481 118 W HA 0.538 5.202 4.660 0.007 0.000 0.320 118 W C -1.439 174.805 176.519 -0.458 0.000 1.209 118 W CA -1.030 55.864 57.345 -0.751 0.000 1.400 118 W CB 0.086 28.834 29.460 -1.187 0.000 1.361 118 W HN 0.339 nan 8.180 nan 0.000 0.456 119 L N 9.024 130.170 121.223 -0.128 0.000 2.353 119 L HA 0.405 4.749 4.340 0.006 0.000 0.270 119 L C -1.116 175.531 176.870 -0.372 0.000 1.003 119 L CA -0.742 53.614 54.840 -0.806 0.000 0.862 119 L CB 0.357 41.658 42.059 -1.264 0.000 1.221 119 L HN 0.238 nan 8.230 nan 0.000 0.430 120 Y N 2.218 122.610 120.300 0.152 0.000 2.553 120 Y HA 0.553 5.107 4.550 0.006 0.000 0.347 120 Y C -2.332 173.387 175.900 -0.301 0.000 1.019 120 Y CA -2.256 55.786 58.100 -0.096 0.000 1.032 120 Y CB 2.393 40.822 38.460 -0.052 0.000 1.284 120 Y HN 0.339 nan 8.280 nan 0.000 0.466 121 P HA 0.204 nan 4.420 nan 0.000 0.275 121 P C -0.138 176.925 177.300 -0.394 0.000 1.227 121 P CA 0.036 62.619 63.100 -0.861 0.000 0.781 121 P CB 1.462 32.235 31.700 -1.545 0.000 0.906 122 G N 1.734 110.419 108.800 -0.192 0.000 2.606 122 G HA2 0.167 4.131 3.960 0.006 0.000 0.262 122 G HA3 0.167 4.131 3.960 0.006 0.000 0.262 122 G C 0.979 175.791 174.900 -0.147 0.000 1.394 122 G CA -0.535 44.499 45.100 -0.110 0.000 1.044 122 G HN 0.488 nan 8.290 nan 0.000 0.553 123 R N -0.565 119.883 120.500 -0.087 0.000 2.081 123 R HA -0.031 4.313 4.340 0.006 0.000 0.235 123 R C 2.510 178.758 176.300 -0.086 0.000 1.131 123 R CA 1.139 57.189 56.100 -0.084 0.000 0.960 123 R CB -0.188 30.083 30.300 -0.048 0.000 0.856 123 R HN 0.426 nan 8.270 nan 0.000 0.436 124 R N 0.214 120.687 120.500 -0.045 0.000 2.237 124 R HA -0.075 4.269 4.340 0.006 0.000 0.219 124 R C 0.939 177.226 176.300 -0.022 0.000 1.080 124 R CA 1.096 57.187 56.100 -0.015 0.000 0.995 124 R CB -0.001 30.326 30.300 0.044 0.000 0.875 124 R HN 0.437 nan 8.270 nan 0.000 0.462 125 D N 0.252 120.614 120.400 -0.064 0.000 2.301 125 D HA -0.054 4.590 4.640 0.006 0.000 0.206 125 D C 1.587 177.732 176.300 -0.259 0.000 0.979 125 D CA 0.240 54.199 54.000 -0.069 0.000 0.874 125 D CB 0.087 40.790 40.800 -0.161 0.000 0.968 125 D HN 0.120 nan 8.370 nan 0.000 0.510 126 K N 1.598 121.817 120.400 -0.302 0.000 2.097 126 K HA -0.248 4.076 4.320 0.006 0.000 0.214 126 K C 2.135 178.594 176.600 -0.235 0.000 1.052 126 K CA 1.311 57.425 56.287 -0.287 0.000 0.932 126 K CB 0.084 32.458 32.500 -0.209 0.000 0.716 126 K HN -0.050 nan 8.250 nan 0.000 0.455 127 R N -0.481 119.840 120.500 -0.298 0.000 2.081 127 R HA -0.143 4.201 4.340 0.006 0.000 0.235 127 R C 2.183 178.358 176.300 -0.207 0.000 1.131 127 R CA 1.769 57.696 56.100 -0.289 0.000 0.960 127 R CB -0.225 29.835 30.300 -0.400 0.000 0.856 127 R HN 0.484 nan 8.270 nan 0.000 0.436 128 H N 0.381 119.473 119.070 0.036 0.000 2.436 128 H HA -0.093 4.467 4.556 0.006 0.000 0.294 128 H C 2.028 177.435 175.328 0.132 0.000 1.048 128 H CA 0.658 56.767 56.048 0.102 0.000 1.353 128 H CB -0.321 29.544 29.762 0.173 0.000 1.414 128 H HN 0.183 nan 8.280 nan 0.000 0.536 129 L N 1.083 122.384 121.223 0.130 0.000 2.046 129 L HA -0.144 4.199 4.340 0.006 0.000 0.208 129 L C 1.667 178.573 176.870 0.060 0.000 1.077 129 L CA 1.626 56.506 54.840 0.066 0.000 0.747 129 L CB -0.753 41.123 42.059 -0.306 0.000 0.896 129 L HN 0.161 nan 8.230 nan 0.000 0.432 130 T N -0.147 114.418 114.554 0.018 0.000 2.788 130 T HA -0.144 4.210 4.350 0.006 0.000 0.268 130 T C 1.748 176.479 174.700 0.051 0.000 1.044 130 T CA 1.964 64.087 62.100 0.038 0.000 1.139 130 T CB -0.288 68.591 68.868 0.019 0.000 0.867 130 T HN 0.499 nan 8.240 nan 0.000 0.454 131 T N 2.331 116.928 114.554 0.072 0.000 2.812 131 T HA 0.020 4.374 4.350 0.006 0.000 0.264 131 T C 1.884 176.616 174.700 0.052 0.000 1.042 131 T CA 0.578 62.716 62.100 0.064 0.000 1.140 131 T CB -0.488 68.452 68.868 0.120 0.000 0.870 131 T HN 0.120 nan 8.240 nan 0.000 0.445 132 L N 1.680 122.971 121.223 0.113 0.000 2.012 132 L HA -0.045 4.299 4.340 0.006 0.000 0.210 132 L C 2.458 179.351 176.870 0.038 0.000 1.073 132 L CA 1.518 56.431 54.840 0.122 0.000 0.748 132 L CB -0.949 41.246 42.059 0.227 0.000 0.891 132 L HN 0.079 nan 8.230 nan 0.000 0.431 133 V N -0.299 119.635 119.914 0.033 0.000 2.295 133 V HA -0.319 3.805 4.120 0.006 0.000 0.246 133 V C 2.671 178.690 176.094 -0.126 0.000 1.049 133 V CA 2.084 64.373 62.300 -0.018 0.000 1.024 133 V CB -0.575 31.275 31.823 0.045 0.000 0.648 133 V HN 0.467 nan 8.190 nan 0.000 0.447 134 K N -0.192 120.095 120.400 -0.187 0.000 1.978 134 K HA -0.238 4.085 4.320 0.006 0.000 0.214 134 K C 2.186 178.607 176.600 -0.297 0.000 1.049 134 K CA 2.171 58.193 56.287 -0.442 0.000 0.939 134 K CB -0.259 32.041 32.500 -0.334 0.000 0.721 134 K HN 0.539 nan 8.250 nan 0.000 0.441 135 E N 0.196 120.295 120.200 -0.169 0.000 2.153 135 E HA -0.230 4.124 4.350 0.006 0.000 0.194 135 E C 1.906 178.409 176.600 -0.162 0.000 0.988 135 E CA 1.254 57.580 56.400 -0.123 0.000 0.811 135 E CB -0.068 29.598 29.700 -0.057 0.000 0.746 135 E HN 0.194 nan 8.360 nan 0.000 0.466 136 M N 1.152 120.621 119.600 -0.217 0.000 2.099 136 M HA -0.142 4.342 4.480 0.006 0.000 0.262 136 M C 2.009 177.960 176.300 -0.581 0.000 1.067 136 M CA 1.631 56.687 55.300 -0.405 0.000 1.124 136 M CB 0.018 32.376 32.600 -0.403 0.000 1.353 136 M HN -0.222 nan 8.290 nan 0.000 0.410 137 K N 0.377 120.540 120.400 -0.394 0.000 2.057 137 K HA 0.048 4.372 4.320 0.006 0.000 0.207 137 K C 1.822 178.365 176.600 -0.096 0.000 1.049 137 K CA 1.848 57.992 56.287 -0.239 0.000 0.931 137 K CB -0.918 31.526 32.500 -0.092 0.000 0.714 137 K HN 0.394 nan 8.250 nan 0.000 0.440 138 A N 0.569 123.318 122.820 -0.119 0.000 1.908 138 A HA -0.214 4.110 4.320 0.006 0.000 0.218 138 A C 2.155 179.740 177.584 0.003 0.000 1.181 138 A CA 2.164 54.171 52.037 -0.050 0.000 0.627 138 A CB -0.709 18.247 19.000 -0.073 0.000 0.818 138 A HN 0.514 nan 8.150 nan 0.000 0.445 139 E N -0.976 119.214 120.200 -0.017 0.000 2.106 139 E HA -0.107 4.247 4.350 0.006 0.000 0.192 139 E C 1.526 178.270 176.600 0.240 0.000 0.984 139 E CA 1.032 57.471 56.400 0.066 0.000 0.806 139 E CB -0.359 29.353 29.700 0.020 0.000 0.750 139 E HN 0.499 nan 8.360 nan 0.000 0.458 140 F N 0.256 120.200 119.950 -0.010 0.000 2.234 140 F HA 0.015 4.546 4.527 0.006 0.000 0.299 140 F C 2.016 177.820 175.800 0.007 0.000 1.087 140 F CA 0.563 58.563 58.000 -0.000 0.000 1.340 140 F CB -0.602 38.401 39.000 0.005 0.000 1.031 140 F HN 0.097 nan 8.300 nan 0.000 0.500 141 I N -0.551 120.142 120.570 0.206 0.000 2.202 141 I HA -0.257 3.916 4.170 0.006 0.000 0.242 141 I C 2.600 178.767 176.117 0.084 0.000 1.091 141 I CA 1.099 62.469 61.300 0.118 0.000 1.368 141 I CB -0.406 37.645 38.000 0.085 0.000 1.058 141 I HN -0.078 nan 8.210 nan 0.000 0.410 142 R N 0.695 121.242 120.500 0.079 0.000 2.120 142 R HA -0.198 4.146 4.340 0.006 0.000 0.234 142 R C 2.293 178.624 176.300 0.051 0.000 1.123 142 R CA 1.287 57.420 56.100 0.055 0.000 0.975 142 R CB -0.130 30.197 30.300 0.046 0.000 0.866 142 R HN 0.280 nan 8.270 nan 0.000 0.446 143 E N -0.123 120.118 120.200 0.068 0.000 2.285 143 E HA -0.086 4.268 4.350 0.006 0.000 0.194 143 E C 1.224 177.833 176.600 0.014 0.000 0.997 143 E CA 0.883 57.306 56.400 0.039 0.000 0.845 143 E CB 0.152 29.876 29.700 0.040 0.000 0.782 143 E HN 0.423 nan 8.360 nan 0.000 0.491 144 A N 0.591 123.424 122.820 0.022 0.000 2.209 144 A HA -0.105 4.219 4.320 0.006 0.000 0.212 144 A C 1.901 179.490 177.584 0.009 0.000 1.158 144 A CA 0.502 52.544 52.037 0.007 0.000 0.742 144 A CB -0.234 18.777 19.000 0.018 0.000 0.790 144 A HN 0.251 nan 8.150 nan 0.000 0.472 145 Q N -0.506 119.302 119.800 0.014 0.000 2.167 145 Q HA -0.032 4.312 4.340 0.006 0.000 0.202 145 Q C 2.146 178.149 176.000 0.005 0.000 0.970 145 Q CA 1.044 56.854 55.803 0.012 0.000 0.855 145 Q CB -0.347 28.400 28.738 0.015 0.000 0.911 145 Q HN 0.672 nan 8.270 nan 0.000 0.438 146 A N 0.328 123.150 122.820 0.002 0.000 2.225 146 A HA 0.049 4.373 4.320 0.006 0.000 0.215 146 A C 1.594 179.174 177.584 -0.008 0.000 1.164 146 A CA 1.188 53.223 52.037 -0.003 0.000 0.710 146 A CB -0.598 18.398 19.000 -0.007 0.000 0.780 146 A HN 0.521 nan 8.150 nan 0.000 0.473 147 G N -1.908 106.887 108.800 -0.007 0.000 2.179 147 G HA2 -0.168 3.796 3.960 0.006 0.000 0.220 147 G HA3 -0.168 3.796 3.960 0.006 0.000 0.220 147 G C 0.411 175.303 174.900 -0.015 0.000 0.990 147 G CA 0.688 45.783 45.100 -0.009 0.000 0.646 147 G HN 1.491 nan 8.290 nan 0.000 0.517 148 T N -1.540 113.002 114.554 -0.020 0.000 2.929 148 T HA 0.653 5.007 4.350 0.006 0.000 0.284 148 T C 0.135 174.818 174.700 -0.028 0.000 1.014 148 T CA 0.109 62.192 62.100 -0.029 0.000 1.051 148 T CB 2.513 71.357 68.868 -0.040 0.000 1.028 148 T HN 0.523 nan 8.240 nan 0.000 0.485 149 E N 1.363 121.545 120.200 -0.030 0.000 2.529 149 E HA -0.067 4.287 4.350 0.006 0.000 0.259 149 E C 0.233 176.812 176.600 -0.036 0.000 0.966 149 E CA -0.013 56.373 56.400 -0.024 0.000 0.937 149 E CB 0.407 30.092 29.700 -0.025 0.000 0.923 149 E HN 0.640 nan 8.360 nan 0.000 0.468 150 Q N 3.975 123.763 119.800 -0.019 0.000 2.330 150 Q HA 0.071 4.415 4.340 0.006 0.000 0.279 150 Q C -0.527 175.436 176.000 -0.062 0.000 1.024 150 Q CA -0.300 55.487 55.803 -0.027 0.000 0.900 150 Q CB 0.541 29.294 28.738 0.026 0.000 1.221 150 Q HN 0.583 nan 8.270 nan 0.000 0.396 151 L N 4.102 125.209 121.223 -0.193 0.000 2.461 151 L HA 0.121 4.464 4.340 0.006 0.000 0.272 151 L C 0.010 176.830 176.870 -0.084 0.000 1.197 151 L CA -0.120 54.529 54.840 -0.319 0.000 0.836 151 L CB 0.262 41.760 42.059 -0.935 0.000 1.105 151 L HN 0.585 nan 8.230 nan 0.000 0.477 152 L N 2.919 124.159 121.223 0.029 0.000 2.399 152 L HA 0.506 4.850 4.340 0.006 0.000 0.265 152 L C -0.570 176.461 176.870 0.269 0.000 1.089 152 L CA -0.551 54.387 54.840 0.163 0.000 0.802 152 L CB 1.393 43.558 42.059 0.177 0.000 1.180 152 L HN 0.360 nan 8.230 nan 0.000 0.454 153 L N 1.667 122.995 121.223 0.175 0.000 2.476 153 L HA 0.596 4.940 4.340 0.006 0.000 0.269 153 L C -0.467 176.311 176.870 -0.153 0.000 0.965 153 L CA 0.137 55.041 54.840 0.106 0.000 0.845 153 L CB 1.761 43.868 42.059 0.081 0.000 1.259 153 L HN 0.722 nan 8.230 nan 0.000 0.403 154 S N 3.422 118.968 115.700 -0.255 0.000 2.667 154 S HA 1.049 5.522 4.470 0.006 0.000 0.292 154 S C -0.783 173.709 174.600 -0.181 0.000 1.126 154 S CA -0.247 57.660 58.200 -0.487 0.000 0.881 154 S CB 1.964 64.475 63.200 -1.149 0.000 1.132 154 S HN 1.304 nan 8.310 nan 0.000 0.492 155 A N 0.143 122.890 122.820 -0.122 0.000 2.520 155 A HA 0.862 5.186 4.320 0.006 0.000 0.298 155 A C -0.480 177.146 177.584 0.070 0.000 1.051 155 A CA -0.503 51.540 52.037 0.010 0.000 0.690 155 A CB 1.246 20.256 19.000 0.016 0.000 1.281 155 A HN 1.784 nan 8.150 nan 0.000 0.402 156 A N 1.775 124.664 122.820 0.116 0.000 2.279 156 A HA 0.599 4.923 4.320 0.006 0.000 0.306 156 A C -0.282 177.333 177.584 0.051 0.000 1.300 156 A CA -0.237 51.876 52.037 0.127 0.000 0.925 156 A CB -0.124 18.955 19.000 0.132 0.000 1.152 156 A HN 1.127 nan 8.150 nan 0.000 0.544 157 V N 2.393 122.300 119.914 -0.011 0.000 2.630 157 V HA 0.425 4.549 4.120 0.006 0.000 0.305 157 V C 1.029 177.047 176.094 -0.127 0.000 1.046 157 V CA -0.484 61.720 62.300 -0.160 0.000 0.934 157 V CB 1.859 33.450 31.823 -0.386 0.000 1.003 157 V HN 0.983 nan 8.190 nan 0.000 0.451 158 S N 2.454 118.084 115.700 -0.117 0.000 2.576 158 S HA 0.354 4.828 4.470 0.006 0.000 0.272 158 S C 0.881 175.391 174.600 -0.150 0.000 1.352 158 S CA 0.316 58.458 58.200 -0.097 0.000 1.021 158 S CB 1.051 64.122 63.200 -0.214 0.000 0.887 158 S HN 1.089 nan 8.310 nan 0.000 0.542 159 A N 2.861 125.617 122.820 -0.106 0.000 2.538 159 A HA 0.496 4.820 4.320 0.006 0.000 0.269 159 A C 0.761 178.466 177.584 0.201 0.000 1.231 159 A CA 0.134 52.189 52.037 0.030 0.000 0.948 159 A CB -0.243 18.770 19.000 0.021 0.000 1.110 159 A HN 0.922 nan 8.150 nan 0.000 0.529 160 G N -0.026 108.825 108.800 0.085 0.000 2.327 160 G HA2 0.358 4.322 3.960 0.006 0.000 0.302 160 G HA3 0.358 4.322 3.960 0.006 0.000 0.302 160 G C 0.798 175.705 174.900 0.011 0.000 1.113 160 G CA -0.358 44.813 45.100 0.119 0.000 0.921 160 G HN 0.056 nan 8.290 nan 0.000 0.425 161 K N 2.433 122.790 120.400 -0.072 0.000 2.117 161 K HA -0.218 4.106 4.320 0.006 0.000 0.215 161 K C 2.134 178.610 176.600 -0.207 0.000 1.053 161 K CA 1.531 57.636 56.287 -0.303 0.000 0.935 161 K CB -0.190 31.817 32.500 -0.823 0.000 0.719 161 K HN 0.680 nan 8.250 nan 0.000 0.460 162 I N -0.087 120.374 120.570 -0.182 0.000 2.286 162 I HA -0.216 3.958 4.170 0.006 0.000 0.245 162 I C 2.382 178.469 176.117 -0.050 0.000 1.104 162 I CA 0.974 62.206 61.300 -0.113 0.000 1.397 162 I CB -0.288 37.652 38.000 -0.100 0.000 1.072 162 I HN 0.123 nan 8.210 nan 0.000 0.417 163 A N 0.978 123.767 122.820 -0.052 0.000 1.930 163 A HA -0.139 4.184 4.320 0.006 0.000 0.217 163 A C 2.266 179.924 177.584 0.123 0.000 1.175 163 A CA 1.309 53.323 52.037 -0.038 0.000 0.627 163 A CB -0.676 18.221 19.000 -0.172 0.000 0.815 163 A HN 0.354 nan 8.150 nan 0.000 0.443 164 I N -0.224 120.423 120.570 0.128 0.000 2.163 164 I HA -0.217 3.956 4.170 0.006 0.000 0.240 164 I C 1.855 178.095 176.117 0.204 0.000 1.081 164 I CA 1.483 62.910 61.300 0.212 0.000 1.353 164 I CB -0.406 37.688 38.000 0.157 0.000 1.054 164 I HN 0.217 nan 8.210 nan 0.000 0.407 165 D N 0.320 120.802 120.400 0.137 0.000 2.144 165 D HA -0.172 4.472 4.640 0.006 0.000 0.199 165 D C 2.184 178.502 176.300 0.030 0.000 0.984 165 D CA 0.945 54.999 54.000 0.089 0.000 0.834 165 D CB -0.244 40.597 40.800 0.068 0.000 0.955 165 D HN 0.227 nan 8.370 nan 0.000 0.465 166 R N 0.146 120.649 120.500 0.005 0.000 2.055 166 R HA -0.038 4.305 4.340 0.006 0.000 0.228 166 R C 1.813 178.051 176.300 -0.103 0.000 1.143 166 R CA 1.623 57.696 56.100 -0.045 0.000 0.945 166 R CB -0.326 29.941 30.300 -0.055 0.000 0.841 166 R HN 0.187 nan 8.270 nan 0.000 0.429 167 G N -1.214 107.483 108.800 -0.172 0.000 3.277 167 G HA2 0.119 4.083 3.960 0.006 0.000 0.243 167 G HA3 0.119 4.083 3.960 0.006 0.000 0.243 167 G C -0.637 173.919 174.900 -0.572 0.000 1.107 167 G CA -0.246 44.605 45.100 -0.415 0.000 0.771 167 G HN 0.179 nan 8.290 nan 0.000 0.544 168 Y N 0.074 120.293 120.300 -0.136 0.000 2.361 168 Y HA 0.378 4.932 4.550 0.008 0.000 0.337 168 Y C -0.884 174.957 175.900 -0.097 0.000 0.965 168 Y CA -1.578 56.446 58.100 -0.127 0.000 1.091 168 Y CB 2.131 40.527 38.460 -0.106 0.000 1.182 168 Y HN -0.090 nan 8.280 nan 0.000 0.450 169 D N 4.000 124.433 120.400 0.055 0.000 2.522 169 D HA 0.148 4.792 4.640 0.006 0.000 0.218 169 D C 0.957 177.269 176.300 0.021 0.000 1.149 169 D CA 0.059 54.068 54.000 0.014 0.000 0.981 169 D CB 0.332 41.126 40.800 -0.009 0.000 1.041 169 D HN 0.446 nan 8.370 nan 0.000 0.518 170 I N 2.079 122.652 120.570 0.005 0.000 2.264 170 I HA -0.254 3.919 4.170 0.006 0.000 0.248 170 I C 2.221 178.309 176.117 -0.048 0.000 1.111 170 I CA 0.881 62.161 61.300 -0.034 0.000 1.382 170 I CB -1.286 36.662 38.000 -0.088 0.000 1.060 170 I HN 0.362 nan 8.210 nan 0.000 0.418 171 A N -0.116 122.671 122.820 -0.055 0.000 1.930 171 A HA -0.187 4.137 4.320 0.006 0.000 0.217 171 A C 2.243 179.794 177.584 -0.054 0.000 1.175 171 A CA 1.130 53.131 52.037 -0.059 0.000 0.627 171 A CB -0.360 18.606 19.000 -0.058 0.000 0.815 171 A HN 0.387 nan 8.150 nan 0.000 0.443 172 Q N -0.077 119.706 119.800 -0.028 0.000 2.049 172 Q HA -0.104 4.240 4.340 0.006 0.000 0.198 172 Q C 2.199 178.201 176.000 0.004 0.000 0.971 172 Q CA 1.721 57.520 55.803 -0.007 0.000 0.833 172 Q CB -0.510 28.249 28.738 0.036 0.000 0.896 172 Q HN 0.935 nan 8.270 nan 0.000 0.434 173 I N -1.908 118.681 120.570 0.033 0.000 3.001 173 I HA -0.044 4.130 4.170 0.006 0.000 0.268 173 I C 1.595 177.713 176.117 0.003 0.000 1.267 173 I CA 0.723 62.060 61.300 0.061 0.000 1.472 173 I CB -0.147 37.896 38.000 0.071 0.000 1.089 173 I HN -0.147 nan 8.210 nan 0.000 0.468 174 S N 1.606 117.279 115.700 -0.045 0.000 2.414 174 S HA 0.023 4.497 4.470 0.006 0.000 0.227 174 S C 1.997 176.539 174.600 -0.097 0.000 1.022 174 S CA 0.724 58.892 58.200 -0.053 0.000 0.958 174 S CB -0.240 62.930 63.200 -0.051 0.000 0.797 174 S HN 0.540 nan 8.310 nan 0.000 0.493 175 R N 0.879 121.256 120.500 -0.206 0.000 2.081 175 R HA -0.061 4.283 4.340 0.006 0.000 0.235 175 R C 1.780 177.881 176.300 -0.332 0.000 1.131 175 R CA 1.352 57.260 56.100 -0.320 0.000 0.960 175 R CB -0.471 29.519 30.300 -0.517 0.000 0.856 175 R HN 0.510 nan 8.270 nan 0.000 0.436 176 H N -0.118 118.949 119.070 -0.004 0.000 2.544 176 H HA 0.188 4.748 4.556 0.007 0.000 0.269 176 H C 0.673 175.992 175.328 -0.015 0.000 0.970 176 H CA 0.312 56.355 56.048 -0.009 0.000 1.219 176 H CB 0.143 29.894 29.762 -0.019 0.000 1.421 176 H HN 0.051 nan 8.280 nan 0.000 0.555 177 L N 1.298 122.555 121.223 0.058 0.000 2.334 177 L HA 0.090 4.434 4.340 0.006 0.000 0.277 177 L C 1.222 178.094 176.870 0.004 0.000 1.075 177 L CA -0.458 54.385 54.840 0.006 0.000 0.804 177 L CB 1.316 43.358 42.059 -0.029 0.000 1.174 177 L HN -0.069 nan 8.230 nan 0.000 0.438 178 D N 1.865 122.251 120.400 -0.024 0.000 2.144 178 D HA -0.018 4.626 4.640 0.006 0.000 0.200 178 D C -0.157 176.240 176.300 0.162 0.000 0.978 178 D CA 1.532 55.567 54.000 0.058 0.000 0.833 178 D CB 0.244 41.093 40.800 0.082 0.000 0.961 178 D HN 0.355 nan 8.370 nan 0.000 0.470 179 F N -1.681 118.283 119.950 0.024 0.000 2.744 179 F HA 0.479 5.010 4.527 0.007 0.000 0.311 179 F C -1.794 174.017 175.800 0.020 0.000 1.144 179 F CA -1.355 56.648 58.000 0.005 0.000 0.938 179 F CB 0.885 39.868 39.000 -0.029 0.000 1.292 179 F HN -0.378 nan 8.300 nan 0.000 0.444 180 I N 2.179 122.912 120.570 0.272 0.000 2.418 180 I HA 0.396 4.570 4.170 0.006 0.000 0.287 180 I C -0.703 175.559 176.117 0.242 0.000 1.008 180 I CA -0.851 60.544 61.300 0.159 0.000 1.104 180 I CB 2.108 40.143 38.000 0.059 0.000 1.264 180 I HN 0.614 nan 8.210 nan 0.000 0.438 181 S N 6.875 122.723 115.700 0.248 0.000 2.422 181 S HA 0.461 4.935 4.470 0.006 0.000 0.298 181 S C -0.171 174.504 174.600 0.125 0.000 1.118 181 S CA -0.534 57.818 58.200 0.253 0.000 1.083 181 S CB 0.720 64.152 63.200 0.386 0.000 0.971 181 S HN 0.381 nan 8.310 nan 0.000 0.478 182 L N 4.287 125.557 121.223 0.078 0.000 2.281 182 L HA 0.319 4.662 4.340 0.006 0.000 0.285 182 L C -0.033 176.774 176.870 -0.107 0.000 1.074 182 L CA -0.422 54.413 54.840 -0.009 0.000 0.817 182 L CB 0.628 42.696 42.059 0.015 0.000 1.168 182 L HN 0.572 nan 8.230 nan 0.000 0.434 183 L N 4.391 125.485 121.223 -0.214 0.000 2.533 183 L HA 0.048 4.392 4.340 0.006 0.000 0.239 183 L C 0.993 177.438 176.870 -0.707 0.000 1.376 183 L CA -0.172 54.336 54.840 -0.554 0.000 1.240 183 L CB -0.703 41.158 42.059 -0.330 0.000 1.487 183 L HN 0.672 nan 8.230 nan 0.000 0.419 184 T N -2.749 111.488 114.554 -0.529 0.000 3.792 184 T HA 0.031 4.385 4.350 0.006 0.000 0.233 184 T C 0.324 174.870 174.700 -0.257 0.000 0.860 184 T CA -0.148 61.767 62.100 -0.309 0.000 0.915 184 T CB -0.854 68.020 68.868 0.010 0.000 1.216 184 T HN 0.505 nan 8.240 nan 0.000 0.664 185 Y N -1.989 118.208 120.300 -0.172 0.000 2.830 185 Y HA 0.590 5.143 4.550 0.006 0.000 0.248 185 Y C -0.353 175.573 175.900 0.045 0.000 1.119 185 Y CA -2.200 55.907 58.100 0.011 0.000 1.164 185 Y CB -0.393 38.157 38.460 0.149 0.000 1.237 185 Y HN 0.252 nan 8.280 nan 0.000 0.598 186 D N 0.316 120.591 120.400 -0.208 0.000 2.739 186 D HA 0.309 4.953 4.640 0.006 0.000 0.335 186 D C -0.533 175.663 176.300 -0.172 0.000 1.216 186 D CA -0.307 53.667 54.000 -0.043 0.000 0.808 186 D CB -0.351 40.462 40.800 0.021 0.000 1.121 186 D HN 0.135 nan 8.370 nan 0.000 0.499 187 F N -0.206 119.896 119.950 0.253 0.000 2.704 187 F HA 0.304 4.835 4.527 0.006 0.000 0.304 187 F C 1.088 177.026 175.800 0.229 0.000 1.094 187 F CA -0.047 58.069 58.000 0.192 0.000 1.275 187 F CB 0.196 39.290 39.000 0.157 0.000 1.073 187 F HN 0.272 nan 8.300 nan 0.000 0.586 188 H N -1.633 117.649 119.070 0.354 0.000 3.199 188 H HA 0.584 5.144 4.556 0.006 0.000 0.292 188 H C 0.843 176.335 175.328 0.274 0.000 1.600 188 H CA 0.360 56.580 56.048 0.286 0.000 1.235 188 H CB 1.433 31.376 29.762 0.302 0.000 1.839 188 H HN 0.119 nan 8.280 nan 0.000 0.623 189 G N 0.434 109.608 108.800 0.624 0.000 2.596 189 G HA2 -0.111 3.853 3.960 0.006 0.000 0.258 189 G HA3 -0.111 3.853 3.960 0.006 0.000 0.258 189 G C 0.484 175.485 174.900 0.169 0.000 1.207 189 G CA 1.413 46.737 45.100 0.374 0.000 0.954 189 G HN 1.609 nan 8.290 nan 0.000 0.551 190 A N -1.613 121.260 122.820 0.089 0.000 2.580 190 A HA -0.031 4.293 4.320 0.006 0.000 0.302 190 A C 0.980 178.734 177.584 0.284 0.000 1.494 190 A CA 2.161 54.304 52.037 0.176 0.000 0.822 190 A CB -2.183 16.921 19.000 0.173 0.000 1.016 190 A HN 2.452 nan 8.150 nan 0.000 0.429 191 W N -2.891 118.476 121.300 0.112 0.000 5.721 191 W HA -0.193 4.471 4.660 0.007 0.000 0.406 191 W C 0.524 177.084 176.519 0.067 0.000 1.576 191 W CA 1.193 58.597 57.345 0.098 0.000 0.977 191 W CB -1.533 27.963 29.460 0.059 0.000 2.771 191 W HN 0.905 nan 8.180 nan 0.000 1.435 192 R N 1.646 122.259 120.500 0.189 0.000 2.437 192 R HA 0.292 4.636 4.340 0.006 0.000 0.310 192 R C 1.152 177.503 176.300 0.084 0.000 0.955 192 R CA -0.682 55.466 56.100 0.080 0.000 0.851 192 R CB 0.863 31.109 30.300 -0.090 0.000 1.161 192 R HN 0.137 nan 8.270 nan 0.000 0.446 193 Q N 2.269 122.106 119.800 0.061 0.000 2.294 193 Q HA 0.027 4.371 4.340 0.006 0.000 0.222 193 Q C -0.327 175.642 176.000 -0.051 0.000 0.903 193 Q CA 0.242 56.062 55.803 0.029 0.000 0.966 193 Q CB 0.093 28.856 28.738 0.041 0.000 1.091 193 Q HN 0.453 nan 8.270 nan 0.000 0.438 194 T N -0.793 113.714 114.554 -0.079 0.000 2.903 194 T HA 0.396 4.750 4.350 0.006 0.000 0.299 194 T C -0.741 173.711 174.700 -0.413 0.000 1.093 194 T CA -0.534 61.458 62.100 -0.180 0.000 1.002 194 T CB 2.208 71.023 68.868 -0.089 0.000 1.127 194 T HN 0.039 nan 8.240 nan 0.000 0.488 195 V N 2.912 122.401 119.914 -0.708 0.000 2.686 195 V HA 0.757 4.881 4.120 0.006 0.000 0.295 195 V C 0.903 176.323 176.094 -1.123 0.000 1.055 195 V CA 0.935 62.458 62.300 -1.295 0.000 1.050 195 V CB 0.999 31.906 31.823 -1.527 0.000 0.984 195 V HN 1.148 nan 8.190 nan 0.000 0.482 196 G N 3.108 111.148 108.800 -1.267 0.000 2.547 196 G HA2 0.308 4.271 3.960 0.006 0.000 0.291 196 G HA3 0.308 4.271 3.960 0.006 0.000 0.291 196 G C -1.724 173.128 174.900 -0.081 0.000 1.471 196 G CA -0.659 43.966 45.100 -0.791 0.000 0.798 196 G HN 0.642 nan 8.290 nan 0.000 0.504 197 H N 0.383 119.542 119.070 0.149 0.000 2.604 197 H HA 0.223 4.784 4.556 0.009 0.000 0.306 197 H C 1.629 177.115 175.328 0.264 0.000 1.075 197 H CA 0.137 56.383 56.048 0.329 0.000 1.357 197 H CB 1.079 31.058 29.762 0.362 0.000 1.426 197 H HN 0.823 nan 8.280 nan 0.000 0.470 198 H N 1.558 120.856 119.070 0.381 0.000 2.489 198 H HA -0.051 4.509 4.556 0.008 0.000 0.293 198 H C 0.446 176.053 175.328 0.465 0.000 1.066 198 H CA 0.915 57.201 56.048 0.398 0.000 1.305 198 H CB 0.352 30.259 29.762 0.242 0.000 1.386 198 H HN 0.301 nan 8.280 nan 0.000 0.551 199 S N -0.149 115.618 115.700 0.111 0.000 2.472 199 S HA 0.334 4.807 4.470 0.006 0.000 0.191 199 S C -2.956 171.656 174.600 0.020 0.000 1.244 199 S CA -1.315 56.971 58.200 0.145 0.000 1.227 199 S CB 1.002 64.201 63.200 -0.002 0.000 1.381 199 S HN 0.180 nan 8.310 nan 0.000 0.394 200 P HA 0.218 nan 4.420 nan 0.000 0.274 200 P C 0.624 177.820 177.300 -0.175 0.000 1.246 200 P CA -0.598 62.396 63.100 -0.176 0.000 0.795 200 P CB 1.176 32.803 31.700 -0.121 0.000 1.006 201 L N 0.672 121.728 121.223 -0.278 0.000 2.253 201 L HA 0.337 4.681 4.340 0.006 0.000 0.205 201 L C 0.386 176.834 176.870 -0.702 0.000 1.078 201 L CA 1.413 55.926 54.840 -0.544 0.000 0.805 201 L CB -0.506 41.142 42.059 -0.686 0.000 0.963 201 L HN 0.177 nan 8.230 nan 0.000 0.459 202 F N -1.891 117.966 119.950 -0.154 0.000 2.594 202 F HA 0.593 5.125 4.527 0.007 0.000 0.335 202 F C 1.395 177.119 175.800 -0.126 0.000 1.058 202 F CA -0.441 57.486 58.000 -0.122 0.000 0.981 202 F CB 0.807 39.758 39.000 -0.082 0.000 1.289 202 F HN -0.123 nan 8.300 nan 0.000 0.490 203 A N 1.177 124.091 122.820 0.156 0.000 1.851 203 A HA 0.296 4.620 4.320 0.006 0.000 0.216 203 A C 1.178 178.736 177.584 -0.044 0.000 1.195 203 A CA 1.303 53.338 52.037 -0.003 0.000 0.622 203 A CB -1.418 17.574 19.000 -0.013 0.000 0.831 203 A HN 1.794 nan 8.150 nan 0.000 0.444 204 G N -0.155 108.634 108.800 -0.019 0.000 3.129 204 G HA2 -0.183 3.781 3.960 0.006 0.000 0.385 204 G HA3 -0.183 3.781 3.960 0.006 0.000 0.385 204 G C 0.119 174.977 174.900 -0.070 0.000 1.046 204 G CA 0.246 45.316 45.100 -0.049 0.000 0.933 204 G HN 0.913 nan 8.290 nan 0.000 0.424 205 N N 0.649 119.314 118.700 -0.059 0.000 2.314 205 N HA -0.218 4.526 4.740 0.006 0.000 0.191 205 N C 1.128 176.599 175.510 -0.065 0.000 1.007 205 N CA 1.765 54.779 53.050 -0.061 0.000 0.883 205 N CB 0.144 38.601 38.487 -0.049 0.000 0.969 205 N HN 0.835 nan 8.380 nan 0.000 0.441 206 E N 1.690 121.851 120.200 -0.066 0.000 4.471 206 E HA -0.012 4.342 4.350 0.006 0.000 0.438 206 E C -0.531 176.012 176.600 -0.096 0.000 1.497 206 E CA -0.336 56.021 56.400 -0.071 0.000 2.657 206 E CB 0.053 29.712 29.700 -0.068 0.000 1.488 206 E HN 0.026 nan 8.360 nan 0.000 0.743 207 D N 0.646 120.983 120.400 -0.105 0.000 2.661 207 D HA 0.012 4.656 4.640 0.006 0.000 0.283 207 D C -0.946 175.277 176.300 -0.129 0.000 1.470 207 D CA 0.601 54.533 54.000 -0.112 0.000 1.126 207 D CB -0.359 40.376 40.800 -0.108 0.000 1.145 207 D HN 0.395 nan 8.370 nan 0.000 0.572 208 A N 1.765 124.508 122.820 -0.128 0.000 2.324 208 A HA 0.558 4.882 4.320 0.006 0.000 0.330 208 A C 0.829 178.324 177.584 -0.149 0.000 1.165 208 A CA -0.351 51.593 52.037 -0.156 0.000 0.813 208 A CB 2.183 21.096 19.000 -0.146 0.000 1.197 208 A HN 0.395 nan 8.150 nan 0.000 0.484 209 S N 0.278 115.866 115.700 -0.186 0.000 4.673 209 S HA -0.040 4.434 4.470 0.006 0.000 0.076 209 S C 0.888 175.357 174.600 -0.217 0.000 0.942 209 S CA 0.615 58.712 58.200 -0.171 0.000 1.404 209 S CB -1.241 61.890 63.200 -0.115 0.000 1.162 209 S HN 0.865 nan 8.310 nan 0.000 0.366 213 F N -1.984 117.641 119.950 -0.542 0.000 3.187 213 F HA 0.140 4.670 4.527 0.006 0.000 0.398 213 F C 0.468 175.945 175.800 -0.538 0.000 1.110 213 F CA -0.289 57.244 58.000 -0.778 0.000 0.900 213 F CB 0.829 39.443 39.000 -0.643 0.000 1.578 213 F HN -0.218 nan 8.300 nan 0.000 0.511 214 S N 2.457 117.920 115.700 -0.395 0.000 3.315 214 S HA 0.484 4.958 4.470 0.006 0.000 0.195 214 S C -0.479 173.470 174.600 -1.084 0.000 1.394 214 S CA -0.303 57.363 58.200 -0.891 0.000 0.983 214 S CB -0.824 62.190 63.200 -0.310 0.000 1.370 214 S HN 0.507 nan 8.310 nan 0.000 0.491 215 N N -1.068 116.923 118.700 -1.180 0.000 2.935 215 N HA 0.515 5.259 4.740 0.006 0.000 0.248 215 N C 0.316 175.657 175.510 -0.281 0.000 1.276 215 N CA -0.775 51.934 53.050 -0.568 0.000 0.906 215 N CB 0.421 38.747 38.487 -0.269 0.000 1.564 215 N HN -0.007 nan 8.380 nan 0.000 0.500 216 A N 0.248 123.012 122.820 -0.094 0.000 1.933 216 A HA -0.196 4.128 4.320 0.006 0.000 0.218 216 A C 1.620 179.131 177.584 -0.121 0.000 1.175 216 A CA 2.191 54.207 52.037 -0.036 0.000 0.628 216 A CB -1.090 17.811 19.000 -0.164 0.000 0.814 216 A HN 0.894 nan 8.150 nan 0.000 0.444 217 D N -1.976 118.253 120.400 -0.285 0.000 2.104 217 D HA -0.228 4.416 4.640 0.006 0.000 0.194 217 D C 1.741 178.109 176.300 0.113 0.000 0.994 217 D CA 1.698 55.645 54.000 -0.089 0.000 0.830 217 D CB -0.266 40.513 40.800 -0.035 0.000 0.959 217 D HN 0.521 nan 8.370 nan 0.000 0.452 218 Y N 0.636 120.938 120.300 0.004 0.000 2.163 218 Y HA -0.100 4.453 4.550 0.005 0.000 0.288 218 Y C 2.206 178.163 175.900 0.095 0.000 1.136 218 Y CA 1.882 60.015 58.100 0.055 0.000 1.147 218 Y CB -0.679 37.791 38.460 0.016 0.000 0.987 218 Y HN 0.050 nan 8.280 nan 0.000 0.509 219 A N -0.462 122.472 122.820 0.190 0.000 1.892 219 A HA -0.227 4.097 4.320 0.006 0.000 0.218 219 A C 2.311 179.961 177.584 0.110 0.000 1.188 219 A CA 2.440 54.590 52.037 0.189 0.000 0.631 219 A CB -1.423 17.750 19.000 0.289 0.000 0.822 219 A HN 0.354 nan 8.150 nan 0.000 0.447 220 V N -0.341 119.639 119.914 0.110 0.000 2.358 220 V HA -0.208 3.916 4.120 0.006 0.000 0.246 220 V C 2.769 178.897 176.094 0.057 0.000 1.047 220 V CA 2.292 64.658 62.300 0.111 0.000 1.035 220 V CB -0.850 31.102 31.823 0.215 0.000 0.658 220 V HN 0.560 nan 8.190 nan 0.000 0.452 221 S N -1.236 114.480 115.700 0.028 0.000 2.368 221 S HA -0.210 4.263 4.470 0.006 0.000 0.225 221 S C 1.891 176.455 174.600 -0.061 0.000 1.030 221 S CA 1.682 59.868 58.200 -0.024 0.000 0.999 221 S CB -0.437 62.738 63.200 -0.042 0.000 0.844 221 S HN 0.654 nan 8.310 nan 0.000 0.459 222 Y N 2.020 122.128 120.300 -0.319 0.000 2.181 222 Y HA -0.066 4.487 4.550 0.005 0.000 0.288 222 Y C 2.247 178.063 175.900 -0.140 0.000 1.146 222 Y CA 1.244 59.170 58.100 -0.291 0.000 1.164 222 Y CB -0.347 37.893 38.460 -0.366 0.000 0.982 222 Y HN 0.139 nan 8.280 nan 0.000 0.515 223 M N -0.609 118.960 119.600 -0.051 0.000 2.159 223 M HA -0.213 4.271 4.480 0.006 0.000 0.263 223 M C 2.232 178.459 176.300 -0.122 0.000 1.063 223 M CA 1.411 56.642 55.300 -0.115 0.000 1.110 223 M CB -1.125 31.452 32.600 -0.039 0.000 1.374 223 M HN 0.352 nan 8.290 nan 0.000 0.411 224 L N -0.742 120.435 121.223 -0.077 0.000 2.046 224 L HA -0.214 4.130 4.340 0.006 0.000 0.208 224 L C 2.753 179.567 176.870 -0.094 0.000 1.077 224 L CA 1.224 56.024 54.840 -0.066 0.000 0.747 224 L CB -0.746 41.291 42.059 -0.037 0.000 0.896 224 L HN 0.352 nan 8.230 nan 0.000 0.432 225 R N 0.948 121.375 120.500 -0.122 0.000 2.092 225 R HA -0.131 4.213 4.340 0.006 0.000 0.231 225 R C 2.106 178.294 176.300 -0.188 0.000 1.119 225 R CA 1.142 57.162 56.100 -0.133 0.000 0.970 225 R CB -0.168 30.063 30.300 -0.115 0.000 0.864 225 R HN 0.342 nan 8.270 nan 0.000 0.440 226 L N -0.203 120.842 121.223 -0.296 0.000 2.622 226 L HA 0.072 4.416 4.340 0.006 0.000 0.233 226 L C 1.228 177.996 176.870 -0.168 0.000 1.156 226 L CA 0.887 55.555 54.840 -0.286 0.000 0.866 226 L CB 0.188 42.004 42.059 -0.404 0.000 0.980 226 L HN 0.702 nan 8.230 nan 0.000 0.448 227 G N -0.948 107.774 108.800 -0.131 0.000 2.229 227 G HA2 -0.176 3.787 3.960 0.006 0.000 0.189 227 G HA3 -0.176 3.787 3.960 0.006 0.000 0.189 227 G C 0.319 175.173 174.900 -0.077 0.000 1.000 227 G CA -0.213 44.832 45.100 -0.092 0.000 0.663 227 G HN 0.400 nan 8.290 nan 0.000 0.493 228 A N 1.484 124.256 122.820 -0.080 0.000 2.409 228 A HA 0.688 5.012 4.320 0.006 0.000 0.262 228 A C -1.888 175.672 177.584 -0.040 0.000 1.113 228 A CA -0.846 51.157 52.037 -0.057 0.000 0.790 228 A CB 0.272 19.238 19.000 -0.055 0.000 1.046 228 A HN 0.156 nan 8.150 nan 0.000 0.496 229 P HA 0.332 nan 4.420 nan 0.000 0.286 229 P C 0.842 178.139 177.300 -0.005 0.000 1.269 229 P CA 0.105 63.193 63.100 -0.019 0.000 0.787 229 P CB 1.416 33.105 31.700 -0.018 0.000 0.920 230 A N 4.584 127.400 122.820 -0.006 0.000 1.940 230 A HA -0.297 4.027 4.320 0.006 0.000 0.221 230 A C 1.620 179.214 177.584 0.016 0.000 1.190 230 A CA 2.545 54.586 52.037 0.006 0.000 0.647 230 A CB -1.704 17.296 19.000 -0.001 0.000 0.821 230 A HN 0.726 nan 8.150 nan 0.000 0.457 231 N N -0.988 117.716 118.700 0.007 0.000 2.626 231 N HA -0.048 4.695 4.740 0.006 0.000 0.193 231 N C 0.824 176.353 175.510 0.031 0.000 1.213 231 N CA 1.275 54.330 53.050 0.008 0.000 0.914 231 N CB -0.167 38.314 38.487 -0.009 0.000 0.994 231 N HN 0.605 nan 8.380 nan 0.000 0.447 232 K N -0.607 119.821 120.400 0.047 0.000 2.402 232 K HA 0.272 4.596 4.320 0.006 0.000 0.203 232 K C -0.240 176.429 176.600 0.115 0.000 1.077 232 K CA -0.231 56.111 56.287 0.090 0.000 1.051 232 K CB 0.779 33.321 32.500 0.070 0.000 0.907 232 K HN 0.153 nan 8.250 nan 0.000 0.554 233 L N 2.181 123.451 121.223 0.078 0.000 2.305 233 L HA 0.261 4.605 4.340 0.006 0.000 0.281 233 L C -0.606 176.318 176.870 0.089 0.000 1.085 233 L CA -0.616 54.274 54.840 0.084 0.000 0.813 233 L CB 1.454 43.548 42.059 0.058 0.000 1.157 233 L HN -0.224 nan 8.230 nan 0.000 0.436 234 V N 5.177 125.158 119.914 0.111 0.000 2.487 234 V HA 0.346 4.470 4.120 0.006 0.000 0.298 234 V C -0.007 176.154 176.094 0.113 0.000 1.028 234 V CA -0.495 61.859 62.300 0.089 0.000 0.860 234 V CB 1.885 33.741 31.823 0.054 0.000 0.991 234 V HN 0.737 nan 8.190 nan 0.000 0.427 235 M N 3.991 123.657 119.600 0.109 0.000 2.144 235 M HA 0.597 5.081 4.480 0.006 0.000 0.356 235 M C 0.603 176.988 176.300 0.142 0.000 1.217 235 M CA -0.224 55.146 55.300 0.115 0.000 1.087 235 M CB 0.847 33.521 32.600 0.123 0.000 1.609 235 M HN 0.805 nan 8.290 nan 0.000 0.467 236 G N 6.366 115.248 108.800 0.136 0.000 2.378 236 G HA2 0.465 4.429 3.960 0.006 0.000 0.255 236 G HA3 0.465 4.429 3.960 0.006 0.000 0.255 236 G C -0.656 174.446 174.900 0.337 0.000 1.270 236 G CA -0.521 44.729 45.100 0.250 0.000 0.876 236 G HN 0.800 nan 8.290 nan 0.000 0.521 237 I N 4.177 124.992 120.570 0.409 0.000 2.418 237 I HA 0.263 4.437 4.170 0.006 0.000 0.287 237 I C -2.272 174.022 176.117 0.296 0.000 1.008 237 I CA -2.338 59.142 61.300 0.301 0.000 1.104 237 I CB 2.899 40.997 38.000 0.163 0.000 1.264 237 I HN 0.293 nan 8.210 nan 0.000 0.438 238 P HA 0.193 nan 4.420 nan 0.000 0.278 238 P C -0.001 177.258 177.300 -0.069 0.000 1.238 238 P CA -0.189 62.815 63.100 -0.160 0.000 0.794 238 P CB 1.030 32.416 31.700 -0.523 0.000 0.955 239 T N 1.280 115.870 114.554 0.060 0.000 3.288 239 T HA 0.414 4.768 4.350 0.006 0.000 0.293 239 T C -0.612 174.222 174.700 0.224 0.000 1.008 239 T CA -0.190 61.976 62.100 0.111 0.000 0.929 239 T CB -0.790 68.174 68.868 0.159 0.000 1.152 239 T HN 0.392 nan 8.240 nan 0.000 0.517 240 F N -1.569 118.422 119.950 0.069 0.000 2.692 240 F HA 0.887 5.419 4.527 0.008 0.000 0.320 240 F C -0.228 175.597 175.800 0.041 0.000 1.123 240 F CA -1.539 56.472 58.000 0.018 0.000 0.961 240 F CB 0.744 39.710 39.000 -0.056 0.000 1.383 240 F HN -0.094 nan 8.300 nan 0.000 0.483 241 G N 0.434 109.274 108.800 0.067 0.000 2.574 241 G HA2 0.634 4.598 3.960 0.006 0.000 0.299 241 G HA3 0.634 4.598 3.960 0.006 0.000 0.299 241 G C -1.777 173.042 174.900 -0.134 0.000 1.298 241 G CA -1.352 43.717 45.100 -0.050 0.000 0.952 241 G HN 0.663 nan 8.290 nan 0.000 0.477 242 R N 0.327 120.644 120.500 -0.305 0.000 2.407 242 R HA 0.557 4.901 4.340 0.006 0.000 0.303 242 R C -0.042 176.076 176.300 -0.303 0.000 0.981 242 R CA -0.416 55.490 56.100 -0.323 0.000 0.905 242 R CB 1.750 31.831 30.300 -0.366 0.000 1.099 242 R HN 0.673 nan 8.270 nan 0.000 0.459 243 S N 1.871 117.318 115.700 -0.422 0.000 2.621 243 S HA 0.756 5.230 4.470 0.006 0.000 0.302 243 S C -0.585 173.710 174.600 -0.509 0.000 1.093 243 S CA -0.684 57.328 58.200 -0.314 0.000 1.017 243 S CB 1.224 64.279 63.200 -0.242 0.000 1.077 243 S HN 0.410 nan 8.310 nan 0.000 0.517 244 F N -0.455 119.576 119.950 0.135 0.000 2.601 244 F HA 0.439 4.969 4.527 0.006 0.000 0.309 244 F C 0.090 175.973 175.800 0.137 0.000 1.089 244 F CA -0.724 57.350 58.000 0.123 0.000 0.940 244 F CB 2.483 41.571 39.000 0.147 0.000 1.273 244 F HN 0.504 nan 8.300 nan 0.000 0.450 245 T N 4.180 118.905 114.554 0.286 0.000 2.728 245 T HA 0.434 4.788 4.350 0.006 0.000 0.296 245 T C 0.137 174.950 174.700 0.188 0.000 0.940 245 T CA -0.455 61.767 62.100 0.204 0.000 1.013 245 T CB 0.185 69.135 68.868 0.136 0.000 0.912 245 T HN 0.299 nan 8.240 nan 0.000 0.484 246 L N 2.263 123.596 121.223 0.182 0.000 2.483 246 L HA 0.270 4.613 4.340 0.006 0.000 0.276 246 L C 1.310 178.226 176.870 0.077 0.000 1.213 246 L CA -0.299 54.609 54.840 0.112 0.000 0.843 246 L CB 0.396 42.535 42.059 0.133 0.000 1.107 246 L HN 0.748 nan 8.230 nan 0.000 0.487 247 A N 1.395 124.237 122.820 0.036 0.000 2.390 247 A HA 0.314 4.638 4.320 0.006 0.000 0.232 247 A C 0.519 178.118 177.584 0.025 0.000 1.233 247 A CA 0.496 52.553 52.037 0.033 0.000 0.907 247 A CB 0.089 19.101 19.000 0.021 0.000 0.967 247 A HN 0.744 nan 8.150 nan 0.000 0.512 248 S N -1.882 113.834 115.700 0.026 0.000 2.790 248 S HA 0.401 4.875 4.470 0.006 0.000 0.292 248 S C 0.469 175.095 174.600 0.044 0.000 1.197 248 S CA 0.415 58.631 58.200 0.026 0.000 0.851 248 S CB 0.581 63.785 63.200 0.008 0.000 1.217 248 S HN 0.599 nan 8.310 nan 0.000 0.526 249 S N -0.757 114.970 115.700 0.045 0.000 2.575 249 S HA 0.236 4.709 4.470 0.006 0.000 0.215 249 S C 0.372 175.014 174.600 0.069 0.000 0.966 249 S CA -0.213 58.025 58.200 0.064 0.000 0.911 249 S CB -0.585 62.649 63.200 0.057 0.000 0.780 249 S HN 0.747 nan 8.310 nan 0.000 0.514 250 K N 1.420 121.846 120.400 0.042 0.000 2.379 250 K HA 0.228 4.552 4.320 0.006 0.000 0.284 250 K C 0.375 177.004 176.600 0.047 0.000 1.044 250 K CA 0.211 56.517 56.287 0.032 0.000 0.974 250 K CB 0.475 32.970 32.500 -0.007 0.000 0.962 250 K HN -0.001 nan 8.250 nan 0.000 0.474 251 T N 2.805 117.423 114.554 0.106 0.000 2.990 251 T HA -0.005 4.349 4.350 0.006 0.000 0.249 251 T C -0.481 174.341 174.700 0.203 0.000 1.039 251 T CA 0.218 62.452 62.100 0.224 0.000 1.036 251 T CB -0.029 69.052 68.868 0.355 0.000 0.994 251 T HN 0.852 nan 8.240 nan 0.000 0.489 252 D N 0.922 121.383 120.400 0.102 0.000 2.393 252 D HA 0.281 4.925 4.640 0.006 0.000 0.246 252 D C 0.206 176.494 176.300 -0.020 0.000 1.275 252 D CA -0.653 53.401 54.000 0.091 0.000 0.979 252 D CB 0.025 40.864 40.800 0.066 0.000 1.101 252 D HN -0.033 nan 8.370 nan 0.000 0.505 253 V N -0.397 119.543 119.914 0.043 0.000 2.953 253 V HA 0.232 4.356 4.120 0.006 0.000 0.304 253 V C 1.963 177.978 176.094 -0.131 0.000 1.138 253 V CA 0.954 63.228 62.300 -0.043 0.000 1.266 253 V CB -0.323 31.494 31.823 -0.009 0.000 0.923 253 V HN 1.034 nan 8.190 nan 0.000 0.505 254 G N 2.127 110.804 108.800 -0.204 0.000 2.228 254 G HA2 -0.166 3.798 3.960 0.006 0.000 0.270 254 G HA3 -0.166 3.798 3.960 0.006 0.000 0.270 254 G C 0.553 175.332 174.900 -0.201 0.000 0.976 254 G CA 0.382 45.373 45.100 -0.183 0.000 0.636 254 G HN 1.942 nan 8.290 nan 0.000 0.542 255 A N 1.051 123.724 122.820 -0.245 0.000 2.586 255 A HA 0.512 4.835 4.320 0.006 0.000 0.231 255 A C -1.158 176.283 177.584 -0.238 0.000 1.055 255 A CA 0.400 52.306 52.037 -0.218 0.000 0.756 255 A CB 0.118 18.974 19.000 -0.241 0.000 0.988 255 A HN 0.325 nan 8.150 nan 0.000 0.509 256 P HA 0.419 nan 4.420 nan 0.000 0.278 256 P C -0.846 176.375 177.300 -0.132 0.000 1.238 256 P CA -0.289 62.734 63.100 -0.128 0.000 0.794 256 P CB 1.069 32.730 31.700 -0.066 0.000 0.955 257 V N 1.747 121.589 119.914 -0.119 0.000 2.604 257 V HA 0.236 4.359 4.120 0.006 0.000 0.305 257 V C 1.398 177.509 176.094 0.028 0.000 1.043 257 V CA 0.086 62.346 62.300 -0.066 0.000 0.888 257 V CB 1.642 33.371 31.823 -0.157 0.000 0.995 257 V HN 0.695 nan 8.190 nan 0.000 0.429 258 S N 3.279 119.021 115.700 0.070 0.000 2.478 258 S HA 0.407 4.880 4.470 0.006 0.000 0.222 258 S C 0.603 175.276 174.600 0.122 0.000 1.008 258 S CA 0.822 59.074 58.200 0.087 0.000 0.928 258 S CB 0.048 63.296 63.200 0.079 0.000 0.781 258 S HN 1.518 nan 8.310 nan 0.000 0.518 259 G N 0.265 109.155 108.800 0.150 0.000 2.327 259 G HA2 0.374 4.337 3.960 0.006 0.000 0.291 259 G HA3 0.374 4.337 3.960 0.006 0.000 0.291 259 G C -3.456 171.513 174.900 0.116 0.000 1.290 259 G CA -0.793 44.391 45.100 0.140 0.000 0.857 259 G HN 0.145 nan 8.290 nan 0.000 0.520 260 P HA 0.396 nan 4.420 nan 0.000 0.272 260 P C 0.695 177.957 177.300 -0.064 0.000 1.248 260 P CA 0.500 63.501 63.100 -0.164 0.000 0.799 260 P CB 0.374 31.915 31.700 -0.265 0.000 0.997 261 G N -0.572 108.151 108.800 -0.130 0.000 2.476 261 G HA2 0.363 4.326 3.960 0.006 0.000 0.286 261 G HA3 0.363 4.326 3.960 0.006 0.000 0.286 261 G C -0.436 174.441 174.900 -0.038 0.000 1.177 261 G CA -0.503 44.572 45.100 -0.041 0.000 0.870 261 G HN 0.377 nan 8.290 nan 0.000 0.528 262 V N 2.495 122.417 119.914 0.012 0.000 2.788 262 V HA 0.031 4.155 4.120 0.006 0.000 0.307 262 V C -1.372 174.716 176.094 -0.009 0.000 1.069 262 V CA -0.437 61.873 62.300 0.017 0.000 1.173 262 V CB 1.035 32.889 31.823 0.051 0.000 0.925 262 V HN 0.584 nan 8.190 nan 0.000 0.492 263 P HA 0.157 nan 4.420 nan 0.000 0.269 263 P C 0.036 177.332 177.300 -0.006 0.000 1.217 263 P CA 0.181 63.270 63.100 -0.017 0.000 0.783 263 P CB 0.380 32.078 31.700 -0.005 0.000 0.898 264 G N 1.084 109.877 108.800 -0.011 0.000 2.444 264 G HA2 0.099 4.063 3.960 0.006 0.000 0.268 264 G HA3 0.099 4.063 3.960 0.006 0.000 0.268 264 G C 0.925 175.843 174.900 0.031 0.000 1.203 264 G CA -0.490 44.617 45.100 0.011 0.000 0.835 264 G HN 0.552 nan 8.290 nan 0.000 0.543 265 R N 0.956 121.469 120.500 0.022 0.000 2.127 265 R HA -0.102 4.242 4.340 0.006 0.000 0.238 265 R C 0.992 177.183 176.300 -0.182 0.000 1.134 265 R CA 1.661 57.690 56.100 -0.118 0.000 0.975 265 R CB -0.220 29.934 30.300 -0.243 0.000 0.865 265 R HN 0.557 nan 8.270 nan 0.000 0.447 266 F N -0.130 119.868 119.950 0.080 0.000 2.453 266 F HA 0.072 4.603 4.527 0.007 0.000 0.284 266 F C 2.625 178.488 175.800 0.105 0.000 1.065 266 F CA 1.097 59.174 58.000 0.128 0.000 1.411 266 F CB -0.293 38.848 39.000 0.234 0.000 1.131 266 F HN 0.084 nan 8.300 nan 0.000 0.582 267 T N -2.232 112.467 114.554 0.242 0.000 3.055 267 T HA -0.040 4.314 4.350 0.006 0.000 0.265 267 T C 0.844 175.605 174.700 0.101 0.000 1.111 267 T CA 0.160 62.342 62.100 0.137 0.000 1.118 267 T CB -0.598 68.286 68.868 0.027 0.000 0.909 267 T HN 0.168 nan 8.240 nan 0.000 0.501 268 K N 1.584 122.030 120.400 0.077 0.000 3.356 268 K HA -0.202 4.122 4.320 0.006 0.000 0.270 268 K C -0.223 176.391 176.600 0.025 0.000 0.901 268 K CA 0.743 57.058 56.287 0.047 0.000 0.688 268 K CB -1.345 31.192 32.500 0.062 0.000 1.460 268 K HN 0.775 nan 8.250 nan 0.000 0.458 269 E N 1.083 121.281 120.200 -0.005 0.000 2.291 269 E HA 0.180 4.534 4.350 0.006 0.000 0.276 269 E C -1.131 175.428 176.600 -0.068 0.000 0.896 269 E CA -0.887 55.493 56.400 -0.033 0.000 0.774 269 E CB 1.234 30.908 29.700 -0.043 0.000 1.227 269 E HN 0.087 nan 8.360 nan 0.000 0.413 270 K N 1.711 122.070 120.400 -0.069 0.000 2.451 270 K HA 0.272 4.596 4.320 0.006 0.000 0.280 270 K C 0.846 177.341 176.600 -0.176 0.000 1.020 270 K CA 1.140 57.368 56.287 -0.098 0.000 1.008 270 K CB 0.619 33.076 32.500 -0.072 0.000 0.917 270 K HN 0.836 nan 8.250 nan 0.000 0.478 271 G N 2.177 110.848 108.800 -0.214 0.000 2.234 271 G HA2 -0.265 3.699 3.960 0.006 0.000 0.235 271 G HA3 -0.265 3.699 3.960 0.006 0.000 0.235 271 G C 0.034 174.752 174.900 -0.304 0.000 0.997 271 G CA 0.276 45.181 45.100 -0.325 0.000 0.623 271 G HN 0.704 nan 8.290 nan 0.000 0.514 272 I N -1.497 118.939 120.570 -0.222 0.000 2.828 272 I HA 0.864 5.038 4.170 0.006 0.000 0.302 272 I C -0.893 175.136 176.117 -0.146 0.000 1.101 272 I CA -1.592 59.599 61.300 -0.181 0.000 1.031 272 I CB 2.078 39.951 38.000 -0.212 0.000 1.231 272 I HN 0.013 nan 8.210 nan 0.000 0.427 273 L N 4.739 125.894 121.223 -0.112 0.000 2.422 273 L HA 0.756 5.100 4.340 0.006 0.000 0.264 273 L C 0.046 176.840 176.870 -0.127 0.000 0.984 273 L CA -0.950 53.799 54.840 -0.152 0.000 0.819 273 L CB 2.037 43.961 42.059 -0.224 0.000 1.330 273 L HN 0.941 nan 8.230 nan 0.000 0.410 274 A N 1.126 123.779 122.820 -0.279 0.000 2.386 274 A HA 0.117 4.441 4.320 0.006 0.000 0.248 274 A C 0.340 177.720 177.584 -0.340 0.000 1.082 274 A CA 0.102 51.907 52.037 -0.386 0.000 0.789 274 A CB 0.154 18.564 19.000 -0.982 0.000 1.025 274 A HN 0.763 nan 8.150 nan 0.000 0.490 275 Y N 1.588 121.740 120.300 -0.246 0.000 2.224 275 Y HA -0.298 4.257 4.550 0.007 0.000 0.289 275 Y C 1.959 177.752 175.900 -0.177 0.000 1.146 275 Y CA 2.732 60.752 58.100 -0.134 0.000 1.182 275 Y CB -0.633 37.839 38.460 0.019 0.000 0.983 275 Y HN 0.823 nan 8.280 nan 0.000 0.524 276 Y N -1.082 119.080 120.300 -0.231 0.000 2.421 276 Y HA 0.016 4.569 4.550 0.006 0.000 0.292 276 Y C 1.775 177.371 175.900 -0.506 0.000 1.136 276 Y CA 1.042 58.865 58.100 -0.462 0.000 1.255 276 Y CB -1.047 37.007 38.460 -0.677 0.000 0.991 276 Y HN 0.167 nan 8.280 nan 0.000 0.552 277 E N 0.700 120.521 120.200 -0.632 0.000 2.122 277 E HA -0.021 4.333 4.350 0.006 0.000 0.190 277 E C 1.994 178.470 176.600 -0.206 0.000 0.977 277 E CA 0.932 57.141 56.400 -0.319 0.000 0.820 277 E CB -0.112 29.394 29.700 -0.322 0.000 0.770 277 E HN 0.528 nan 8.360 nan 0.000 0.462 278 I N 0.750 121.117 120.570 -0.340 0.000 2.394 278 I HA -0.294 3.880 4.170 0.006 0.000 0.251 278 I C 2.233 178.134 176.117 -0.361 0.000 1.136 278 I CA 0.526 61.603 61.300 -0.372 0.000 1.425 278 I CB -0.110 37.585 38.000 -0.509 0.000 1.079 278 I HN 0.238 nan 8.210 nan 0.000 0.425 279 c N 0.393 118.721 118.600 -0.453 0.000 2.413 279 c HA -0.218 4.356 4.570 0.006 0.000 0.276 279 c C 2.557 176.524 174.090 -0.205 0.000 1.248 279 c CA 1.516 57.622 56.329 -0.372 0.000 1.742 279 c CB -0.951 41.382 42.510 -0.294 0.000 2.017 279 c HN 0.565 nan 8.230 nan 0.000 0.481 280 D N -0.585 119.804 120.400 -0.020 0.000 2.162 280 D HA -0.112 4.532 4.640 0.006 0.000 0.203 280 D C 1.833 178.189 176.300 0.093 0.000 0.967 280 D CA 0.702 54.789 54.000 0.146 0.000 0.840 280 D CB -0.393 40.569 40.800 0.269 0.000 0.972 280 D HN 0.495 nan 8.370 nan 0.000 0.482 281 F N 0.303 120.184 119.950 -0.115 0.000 2.216 281 F HA -0.127 4.404 4.527 0.006 0.000 0.300 281 F C 1.732 177.430 175.800 -0.170 0.000 1.085 281 F CA 0.703 58.630 58.000 -0.122 0.000 1.326 281 F CB -0.038 38.862 39.000 -0.166 0.000 1.027 281 F HN -0.021 nan 8.300 nan 0.000 0.497 282 L N 0.519 121.701 121.223 -0.069 0.000 2.127 282 L HA -0.200 4.144 4.340 0.006 0.000 0.211 282 L C 0.867 177.568 176.870 -0.282 0.000 1.089 282 L CA 1.216 55.932 54.840 -0.206 0.000 0.757 282 L CB -1.462 40.419 42.059 -0.296 0.000 0.899 282 L HN 0.104 nan 8.230 nan 0.000 0.434 283 H N 0.132 119.129 119.070 -0.122 0.000 3.091 283 H HA 0.302 4.862 4.556 0.007 0.000 0.289 283 H C 1.412 176.639 175.328 -0.169 0.000 0.995 283 H CA 0.802 56.782 56.048 -0.114 0.000 1.461 283 H CB -0.078 29.637 29.762 -0.077 0.000 1.510 283 H HN 0.326 nan 8.280 nan 0.000 0.546 284 G N 2.043 110.813 108.800 -0.049 0.000 2.159 284 G HA2 -0.167 3.796 3.960 0.006 0.000 0.227 284 G HA3 -0.167 3.796 3.960 0.006 0.000 0.227 284 G C 0.282 175.081 174.900 -0.170 0.000 0.986 284 G CA -0.026 45.013 45.100 -0.102 0.000 0.651 284 G HN 0.909 nan 8.290 nan 0.000 0.523 285 A N -0.247 122.452 122.820 -0.202 0.000 2.337 285 A HA 0.871 5.195 4.320 0.006 0.000 0.331 285 A C 0.285 177.780 177.584 -0.149 0.000 1.137 285 A CA 0.342 52.256 52.037 -0.204 0.000 0.807 285 A CB 1.114 19.959 19.000 -0.259 0.000 1.250 285 A HN 0.698 nan 8.150 nan 0.000 0.468 286 T N 2.190 116.655 114.554 -0.148 0.000 2.771 286 T HA 0.513 4.867 4.350 0.006 0.000 0.291 286 T C 0.454 174.877 174.700 -0.462 0.000 0.954 286 T CA 0.083 62.034 62.100 -0.248 0.000 1.045 286 T CB 0.551 69.312 68.868 -0.178 0.000 0.917 286 T HN 0.869 nan 8.240 nan 0.000 0.484 287 T N 1.324 115.580 114.554 -0.498 0.000 2.902 287 T HA 0.633 4.987 4.350 0.006 0.000 0.283 287 T C -0.716 173.502 174.700 -0.804 0.000 1.009 287 T CA -0.900 60.888 62.100 -0.520 0.000 1.051 287 T CB 1.141 69.882 68.868 -0.211 0.000 0.999 287 T HN 0.584 nan 8.240 nan 0.000 0.474 288 H N 0.657 119.406 119.070 -0.535 0.000 2.949 288 H HA 0.697 5.256 4.556 0.006 0.000 0.356 288 H C -0.705 174.256 175.328 -0.612 0.000 1.212 288 H CA -0.977 54.675 56.048 -0.660 0.000 1.136 288 H CB 2.153 31.223 29.762 -1.154 0.000 1.869 288 H HN 0.737 nan 8.280 nan 0.000 0.556 289 R N 1.274 121.628 120.500 -0.244 0.000 2.518 289 R HA 0.253 4.597 4.340 0.006 0.000 0.287 289 R C -1.485 174.813 176.300 -0.003 0.000 1.135 289 R CA -0.589 55.415 56.100 -0.161 0.000 0.967 289 R CB 0.810 31.063 30.300 -0.079 0.000 1.212 289 R HN 0.209 nan 8.270 nan 0.000 0.422 290 F N 4.957 125.016 119.950 0.183 0.000 2.533 290 F HA 0.152 4.682 4.527 0.004 0.000 0.378 290 F C 1.847 177.690 175.800 0.071 0.000 1.070 290 F CA -0.206 57.885 58.000 0.151 0.000 1.172 290 F CB 0.824 39.906 39.000 0.138 0.000 1.085 290 F HN 0.514 nan 8.300 nan 0.000 0.552 291 R N 0.489 121.125 120.500 0.226 0.000 2.119 291 R HA -0.044 4.300 4.340 0.006 0.000 0.222 291 R C 0.891 177.261 176.300 0.117 0.000 1.088 291 R CA 0.978 57.157 56.100 0.132 0.000 0.984 291 R CB -0.245 30.106 30.300 0.085 0.000 0.884 291 R HN 0.365 nan 8.270 nan 0.000 0.447 292 D N 1.743 122.212 120.400 0.116 0.000 2.097 292 D HA -0.136 4.508 4.640 0.006 0.000 0.195 292 D C 1.835 178.208 176.300 0.120 0.000 0.989 292 D CA 1.451 55.490 54.000 0.067 0.000 0.827 292 D CB -0.017 40.798 40.800 0.026 0.000 0.966 292 D HN 0.395 nan 8.370 nan 0.000 0.456 293 Q N -0.298 119.579 119.800 0.128 0.000 2.398 293 Q HA 0.102 4.446 4.340 0.006 0.000 0.204 293 Q C -0.080 175.980 176.000 0.099 0.000 0.932 293 Q CA 0.067 55.936 55.803 0.110 0.000 0.916 293 Q CB 0.318 29.047 28.738 -0.014 0.000 1.024 293 Q HN 0.228 nan 8.270 nan 0.000 0.504 294 Q N -0.603 119.273 119.800 0.127 0.000 2.470 294 Q HA -0.127 4.217 4.340 0.006 0.000 0.294 294 Q C -1.062 174.920 176.000 -0.031 0.000 1.356 294 Q CA 0.522 56.367 55.803 0.070 0.000 0.805 294 Q CB -2.457 26.345 28.738 0.105 0.000 1.157 294 Q HN 0.282 nan 8.270 nan 0.000 0.431 295 V N -3.706 116.181 119.914 -0.044 0.000 2.971 295 V HA 0.831 4.955 4.120 0.006 0.000 0.309 295 V C -2.505 173.524 176.094 -0.108 0.000 1.130 295 V CA -2.163 60.020 62.300 -0.195 0.000 0.964 295 V CB 2.293 33.730 31.823 -0.642 0.000 1.029 295 V HN -0.030 nan 8.190 nan 0.000 0.427 296 P HA 0.615 nan 4.420 nan 0.000 0.281 296 P C -1.773 175.374 177.300 -0.255 0.000 1.281 296 P CA -0.308 62.586 63.100 -0.343 0.000 0.811 296 P CB 1.458 32.813 31.700 -0.576 0.000 1.154 297 Y N -3.289 116.802 120.300 -0.349 0.000 2.641 297 Y HA 0.772 5.325 4.550 0.005 0.000 0.333 297 Y C -2.078 173.719 175.900 -0.172 0.000 1.174 297 Y CA -1.332 56.559 58.100 -0.349 0.000 1.057 297 Y CB 0.427 38.465 38.460 -0.704 0.000 1.322 297 Y HN 0.681 nan 8.280 nan 0.000 0.457 298 A N 0.987 123.733 122.820 -0.123 0.000 2.566 298 A HA 0.960 5.283 4.320 0.006 0.000 0.292 298 A C -1.273 176.333 177.584 0.037 0.000 1.112 298 A CA -0.635 51.358 52.037 -0.074 0.000 0.707 298 A CB 1.744 20.799 19.000 0.092 0.000 1.302 298 A HN 0.968 nan 8.150 nan 0.000 0.409 299 T N 0.523 115.163 114.554 0.144 0.000 2.916 299 T HA 0.700 5.054 4.350 0.006 0.000 0.305 299 T C -0.994 173.791 174.700 0.142 0.000 1.119 299 T CA -0.708 61.551 62.100 0.264 0.000 1.008 299 T CB 1.752 70.818 68.868 0.330 0.000 1.129 299 T HN 0.643 nan 8.240 nan 0.000 0.480 300 K N 1.126 121.615 120.400 0.148 0.000 2.616 300 K HA 0.486 4.810 4.320 0.006 0.000 0.255 300 K C 0.616 177.249 176.600 0.056 0.000 0.995 300 K CA 0.167 56.422 56.287 -0.053 0.000 0.860 300 K CB 1.122 33.355 32.500 -0.445 0.000 1.264 300 K HN 1.011 nan 8.250 nan 0.000 0.451 301 G N 3.650 112.481 108.800 0.051 0.000 2.622 301 G HA2 -0.398 3.566 3.960 0.006 0.000 0.307 301 G HA3 -0.398 3.566 3.960 0.006 0.000 0.307 301 G C 0.093 175.071 174.900 0.129 0.000 1.226 301 G CA 0.667 45.813 45.100 0.075 0.000 0.997 301 G HN 0.804 nan 8.290 nan 0.000 0.551 302 N N 1.194 119.976 118.700 0.137 0.000 2.320 302 N HA 0.174 4.918 4.740 0.006 0.000 0.237 302 N C -0.042 175.601 175.510 0.221 0.000 1.129 302 N CA 0.282 53.429 53.050 0.163 0.000 0.854 302 N CB 0.594 39.155 38.487 0.122 0.000 1.083 302 N HN 0.544 nan 8.380 nan 0.000 0.504 303 Q N 0.546 120.512 119.800 0.277 0.000 2.322 303 Q HA 0.242 4.585 4.340 0.006 0.000 0.265 303 Q C -1.549 174.723 176.000 0.452 0.000 0.985 303 Q CA -0.283 55.731 55.803 0.352 0.000 0.849 303 Q CB 1.767 30.760 28.738 0.426 0.000 1.274 303 Q HN 0.440 nan 8.270 nan 0.000 0.449 304 W N 3.684 125.126 121.300 0.237 0.000 2.532 304 W HA 0.573 5.236 4.660 0.005 0.000 0.321 304 W C -1.308 175.330 176.519 0.199 0.000 1.037 304 W CA -0.550 56.949 57.345 0.257 0.000 1.220 304 W CB 1.151 30.745 29.460 0.224 0.000 1.361 304 W HN 0.276 nan 8.180 nan 0.000 0.468 305 V N 5.644 125.353 119.914 -0.343 0.000 2.531 305 V HA 0.740 4.864 4.120 0.006 0.000 0.301 305 V C -0.120 175.677 176.094 -0.495 0.000 1.034 305 V CA -1.046 61.031 62.300 -0.373 0.000 0.865 305 V CB 1.215 32.695 31.823 -0.571 0.000 0.995 305 V HN 0.673 nan 8.190 nan 0.000 0.424 306 A N 5.280 127.940 122.820 -0.267 0.000 2.260 306 A HA 0.913 5.237 4.320 0.006 0.000 0.314 306 A C -0.869 176.703 177.584 -0.020 0.000 1.257 306 A CA -0.335 51.536 52.037 -0.277 0.000 0.871 306 A CB 0.514 19.389 19.000 -0.209 0.000 1.166 306 A HN 1.185 nan 8.150 nan 0.000 0.522 307 Y N -0.321 119.919 120.300 -0.101 0.000 2.896 307 Y HA 0.758 5.313 4.550 0.008 0.000 0.317 307 Y C -1.300 174.696 175.900 0.161 0.000 1.444 307 Y CA -1.689 56.442 58.100 0.051 0.000 1.084 307 Y CB 0.973 39.441 38.460 0.013 0.000 1.382 307 Y HN 0.411 nan 8.280 nan 0.000 0.471 308 D N 1.880 122.368 120.400 0.147 0.000 2.549 308 D HA 0.200 4.844 4.640 0.006 0.000 0.251 308 D C -1.330 175.025 176.300 0.090 0.000 1.153 308 D CA -0.277 53.717 54.000 -0.011 0.000 0.861 308 D CB 1.871 42.660 40.800 -0.018 0.000 1.207 308 D HN 0.681 nan 8.370 nan 0.000 0.543 309 D N 0.731 121.145 120.400 0.024 0.000 2.506 309 D HA 0.056 4.700 4.640 0.006 0.000 0.272 309 D C 1.111 177.417 176.300 0.010 0.000 1.214 309 D CA -0.357 53.744 54.000 0.169 0.000 1.067 309 D CB 1.049 41.998 40.800 0.248 0.000 1.117 309 D HN 0.172 nan 8.370 nan 0.000 0.578 310 Q N -0.758 119.067 119.800 0.042 0.000 2.096 310 Q HA -0.229 4.115 4.340 0.006 0.000 0.204 310 Q C 1.761 177.766 176.000 0.007 0.000 0.982 310 Q CA 2.031 57.840 55.803 0.010 0.000 0.850 310 Q CB -0.130 28.640 28.738 0.053 0.000 0.901 310 Q HN 0.630 nan 8.270 nan 0.000 0.422 311 E N 0.873 121.084 120.200 0.018 0.000 2.038 311 E HA -0.189 4.165 4.350 0.006 0.000 0.195 311 E C 1.971 178.566 176.600 -0.008 0.000 1.000 311 E CA 2.110 58.515 56.400 0.009 0.000 0.803 311 E CB -0.259 29.448 29.700 0.012 0.000 0.750 311 E HN 0.280 nan 8.360 nan 0.000 0.448 312 S N -0.608 115.073 115.700 -0.031 0.000 2.419 312 S HA -0.098 4.376 4.470 0.006 0.000 0.233 312 S C 2.144 176.718 174.600 -0.044 0.000 1.016 312 S CA 1.098 59.267 58.200 -0.051 0.000 0.974 312 S CB -0.407 62.736 63.200 -0.096 0.000 0.786 312 S HN 0.160 nan 8.310 nan 0.000 0.492 313 V N 1.761 121.653 119.914 -0.037 0.000 2.719 313 V HA 0.000 4.124 4.120 0.006 0.000 0.252 313 V C 2.444 178.531 176.094 -0.012 0.000 1.065 313 V CA 1.528 63.811 62.300 -0.027 0.000 1.086 313 V CB -0.411 31.387 31.823 -0.042 0.000 0.700 313 V HN 0.526 nan 8.190 nan 0.000 0.467 314 K N -0.198 120.198 120.400 -0.007 0.000 2.167 314 K HA -0.084 4.239 4.320 0.006 0.000 0.203 314 K C 2.004 178.610 176.600 0.009 0.000 1.052 314 K CA 1.033 57.320 56.287 0.001 0.000 0.956 314 K CB -0.228 32.276 32.500 0.007 0.000 0.735 314 K HN 0.430 nan 8.250 nan 0.000 0.451 315 N N 1.501 120.207 118.700 0.011 0.000 2.106 315 N HA -0.149 4.595 4.740 0.006 0.000 0.188 315 N C 1.537 177.067 175.510 0.033 0.000 1.029 315 N CA 1.286 54.353 53.050 0.029 0.000 0.848 315 N CB 0.162 38.660 38.487 0.018 0.000 1.007 315 N HN 0.128 nan 8.380 nan 0.000 0.423 316 K N 0.596 120.992 120.400 -0.007 0.000 2.057 316 K HA -0.033 4.291 4.320 0.006 0.000 0.207 316 K C 2.087 178.724 176.600 0.061 0.000 1.049 316 K CA 1.159 57.439 56.287 -0.012 0.000 0.931 316 K CB -0.103 32.375 32.500 -0.037 0.000 0.714 316 K HN 0.156 nan 8.250 nan 0.000 0.440 317 A N 1.376 124.211 122.820 0.026 0.000 1.933 317 A HA -0.170 4.154 4.320 0.006 0.000 0.218 317 A C 2.026 179.601 177.584 -0.015 0.000 1.175 317 A CA 1.321 53.355 52.037 -0.006 0.000 0.628 317 A CB -0.354 18.625 19.000 -0.035 0.000 0.814 317 A HN 0.187 nan 8.150 nan 0.000 0.444 318 R N -2.254 118.257 120.500 0.020 0.000 2.081 318 R HA -0.139 4.205 4.340 0.006 0.000 0.235 318 R C 2.143 178.479 176.300 0.060 0.000 1.131 318 R CA 1.654 57.767 56.100 0.022 0.000 0.960 318 R CB -0.496 29.833 30.300 0.048 0.000 0.856 318 R HN 0.729 nan 8.270 nan 0.000 0.436 319 Y N 2.369 122.660 120.300 -0.016 0.000 2.097 319 Y HA -0.239 4.314 4.550 0.004 0.000 0.282 319 Y C 2.145 178.041 175.900 -0.007 0.000 1.152 319 Y CA 1.776 59.874 58.100 -0.002 0.000 1.136 319 Y CB -0.320 38.112 38.460 -0.047 0.000 0.975 319 Y HN 0.017 nan 8.280 nan 0.000 0.498 320 L N -0.076 121.228 121.223 0.134 0.000 2.191 320 L HA -0.167 4.177 4.340 0.006 0.000 0.212 320 L C 1.779 178.622 176.870 -0.045 0.000 1.103 320 L CA 1.958 56.814 54.840 0.026 0.000 0.769 320 L CB -0.973 41.149 42.059 0.104 0.000 0.908 320 L HN 0.304 nan 8.230 nan 0.000 0.438 321 K N 0.541 120.894 120.400 -0.080 0.000 2.097 321 K HA -0.086 4.238 4.320 0.006 0.000 0.205 321 K C 1.747 178.341 176.600 -0.011 0.000 1.050 321 K CA 1.315 57.561 56.287 -0.067 0.000 0.938 321 K CB -0.111 32.296 32.500 -0.154 0.000 0.718 321 K HN 0.450 nan 8.250 nan 0.000 0.442 322 N N 0.802 119.454 118.700 -0.080 0.000 2.459 322 N HA -0.077 4.667 4.740 0.006 0.000 0.181 322 N C 1.110 176.538 175.510 -0.136 0.000 1.046 322 N CA 0.807 53.802 53.050 -0.092 0.000 0.904 322 N CB 0.105 38.532 38.487 -0.100 0.000 0.964 322 N HN 0.155 nan 8.380 nan 0.000 0.444 323 R N 0.497 120.875 120.500 -0.203 0.000 2.393 323 R HA 0.186 4.529 4.340 0.006 0.000 0.244 323 R C -0.293 175.969 176.300 -0.064 0.000 0.920 323 R CA -0.055 55.938 56.100 -0.178 0.000 1.076 323 R CB 0.300 30.411 30.300 -0.315 0.000 1.119 323 R HN 0.170 nan 8.270 nan 0.000 0.524 324 Q N 0.903 120.699 119.800 -0.007 0.000 2.460 324 Q HA -0.185 4.158 4.340 0.006 0.000 0.311 324 Q C -0.717 175.321 176.000 0.064 0.000 1.396 324 Q CA 0.389 56.227 55.803 0.058 0.000 0.838 324 Q CB -1.564 27.186 28.738 0.020 0.000 1.140 324 Q HN 0.375 nan 8.270 nan 0.000 0.415 325 L N -1.192 120.089 121.223 0.096 0.000 2.454 325 L HA 0.436 4.780 4.340 0.006 0.000 0.256 325 L C 1.571 178.527 176.870 0.144 0.000 1.136 325 L CA 0.308 55.202 54.840 0.091 0.000 0.804 325 L CB 0.283 42.392 42.059 0.084 0.000 1.181 325 L HN 0.340 nan 8.230 nan 0.000 0.469 326 A N 0.269 123.145 122.820 0.094 0.000 2.067 326 A HA 0.390 4.714 4.320 0.006 0.000 0.217 326 A C 0.864 178.537 177.584 0.148 0.000 1.156 326 A CA 1.199 53.278 52.037 0.070 0.000 0.683 326 A CB -0.293 18.715 19.000 0.013 0.000 0.808 326 A HN 0.944 nan 8.150 nan 0.000 0.455 327 G N -2.874 106.013 108.800 0.145 0.000 2.344 327 G HA2 0.574 4.538 3.960 0.006 0.000 0.282 327 G HA3 0.574 4.538 3.960 0.006 0.000 0.282 327 G C -1.084 173.852 174.900 0.059 0.000 1.281 327 G CA -0.092 45.086 45.100 0.130 0.000 0.877 327 G HN 1.115 nan 8.290 nan 0.000 0.494 328 A N -0.283 122.559 122.820 0.037 0.000 2.355 328 A HA 0.840 5.163 4.320 0.006 0.000 0.324 328 A C -0.212 177.415 177.584 0.071 0.000 1.117 328 A CA -0.523 51.549 52.037 0.059 0.000 0.785 328 A CB 1.772 20.802 19.000 0.049 0.000 1.254 328 A HN 1.403 nan 8.150 nan 0.000 0.453 329 M N 3.002 122.692 119.600 0.149 0.000 2.311 329 M HA 0.573 5.057 4.480 0.006 0.000 0.325 329 M C -2.047 174.448 176.300 0.325 0.000 1.061 329 M CA -0.496 54.944 55.300 0.234 0.000 0.957 329 M CB 1.312 34.110 32.600 0.328 0.000 1.646 329 M HN 0.366 nan 8.290 nan 0.000 0.434 330 V N 5.892 126.001 119.914 0.325 0.000 2.417 330 V HA 0.445 4.569 4.120 0.006 0.000 0.291 330 V C -1.089 175.277 176.094 0.454 0.000 1.024 330 V CA -0.549 61.948 62.300 0.329 0.000 0.861 330 V CB 1.823 33.754 31.823 0.181 0.000 0.985 330 V HN 0.862 nan 8.190 nan 0.000 0.436 331 W N 6.276 127.743 121.300 0.278 0.000 2.393 331 W HA 0.785 5.449 4.660 0.005 0.000 0.315 331 W C -0.619 176.005 176.519 0.175 0.000 1.009 331 W CA -0.544 56.928 57.345 0.211 0.000 1.313 331 W CB 1.651 31.191 29.460 0.134 0.000 1.269 331 W HN 0.673 nan 8.180 nan 0.000 0.420 332 A N 5.138 127.887 122.820 -0.118 0.000 2.587 332 A HA 0.446 4.770 4.320 0.006 0.000 0.293 332 A C 0.253 177.750 177.584 -0.144 0.000 1.087 332 A CA -0.652 51.138 52.037 -0.412 0.000 0.692 332 A CB 1.425 19.724 19.000 -1.168 0.000 1.291 332 A HN 0.614 nan 8.150 nan 0.000 0.407 333 L N -0.003 121.171 121.223 -0.081 0.000 2.081 333 L HA -0.216 4.128 4.340 0.006 0.000 0.212 333 L C 1.906 178.858 176.870 0.136 0.000 1.080 333 L CA 2.404 57.318 54.840 0.124 0.000 0.754 333 L CB -0.506 41.623 42.059 0.116 0.000 0.893 333 L HN 1.017 nan 8.230 nan 0.000 0.433 334 D N -0.811 119.504 120.400 -0.142 0.000 2.363 334 D HA -0.114 4.530 4.640 0.006 0.000 0.226 334 D C 1.732 178.017 176.300 -0.025 0.000 1.020 334 D CA 0.608 54.422 54.000 -0.310 0.000 0.892 334 D CB -0.058 40.412 40.800 -0.550 0.000 0.900 334 D HN 0.338 nan 8.370 nan 0.000 0.531 335 L N -0.810 120.457 121.223 0.073 0.000 2.638 335 L HA 0.227 4.571 4.340 0.006 0.000 0.232 335 L C 0.898 177.962 176.870 0.323 0.000 1.099 335 L CA -0.324 54.620 54.840 0.173 0.000 0.883 335 L CB 0.091 42.186 42.059 0.060 0.000 1.136 335 L HN 0.040 nan 8.230 nan 0.000 0.492 336 D N 0.440 121.055 120.400 0.358 0.000 2.433 336 D HA -0.026 4.618 4.640 0.006 0.000 0.255 336 D C -0.285 176.271 176.300 0.426 0.000 1.226 336 D CA -0.126 54.103 54.000 0.382 0.000 1.015 336 D CB 1.015 42.048 40.800 0.388 0.000 1.091 336 D HN -0.161 nan 8.370 nan 0.000 0.527 337 D N 0.447 121.038 120.400 0.318 0.000 2.608 337 D HA 0.017 4.660 4.640 0.006 0.000 0.224 337 D C 0.987 177.145 176.300 -0.237 0.000 1.123 337 D CA -0.323 53.729 54.000 0.086 0.000 1.030 337 D CB -0.995 39.895 40.800 0.151 0.000 1.093 337 D HN 0.321 nan 8.370 nan 0.000 0.497 338 F N 0.689 120.359 119.950 -0.467 0.000 2.333 338 F HA 0.004 4.535 4.527 0.006 0.000 0.300 338 F C 1.658 177.068 175.800 -0.649 0.000 1.083 338 F CA 0.670 58.059 58.000 -1.018 0.000 1.395 338 F CB -0.274 38.316 39.000 -0.684 0.000 1.056 338 F HN 0.068 nan 8.300 nan 0.000 0.529 339 R N 0.411 120.390 120.500 -0.869 0.000 2.189 339 R HA 0.233 4.577 4.340 0.006 0.000 0.203 339 R C 1.629 177.744 176.300 -0.308 0.000 1.012 339 R CA 0.585 56.361 56.100 -0.540 0.000 1.015 339 R CB -0.285 29.649 30.300 -0.610 0.000 0.938 339 R HN 0.514 nan 8.270 nan 0.000 0.472 340 G N 1.419 110.061 108.800 -0.263 0.000 2.176 340 G HA2 -0.277 3.687 3.960 0.006 0.000 0.252 340 G HA3 -0.277 3.687 3.960 0.006 0.000 0.252 340 G C 0.560 175.399 174.900 -0.102 0.000 1.024 340 G CA 0.870 45.899 45.100 -0.118 0.000 0.755 340 G HN 0.460 nan 8.290 nan 0.000 0.507 341 T N -3.883 110.577 114.554 -0.156 0.000 3.132 341 T HA 0.564 4.918 4.350 0.006 0.000 0.274 341 T C 1.271 175.770 174.700 -0.334 0.000 1.011 341 T CA 0.342 62.298 62.100 -0.240 0.000 0.899 341 T CB -0.030 68.629 68.868 -0.348 0.000 1.089 341 T HN 0.169 nan 8.240 nan 0.000 0.543 342 F N 0.062 119.931 119.950 -0.135 0.000 2.680 342 F HA 0.342 4.873 4.527 0.006 0.000 0.290 342 F C 1.882 177.656 175.800 -0.044 0.000 1.114 342 F CA -0.515 57.437 58.000 -0.080 0.000 1.333 342 F CB 0.426 39.377 39.000 -0.082 0.000 1.091 342 F HN 0.245 nan 8.300 nan 0.000 0.606 343 c N 0.453 119.136 118.600 0.139 0.000 2.693 343 c HA 0.634 5.208 4.570 0.006 0.000 0.286 343 c C 1.593 175.721 174.090 0.062 0.000 1.277 343 c CA 0.272 56.641 56.329 0.065 0.000 1.705 343 c CB -1.278 41.277 42.510 0.076 0.000 1.879 343 c HN 0.816 nan 8.230 nan 0.000 0.607 344 G N 1.343 110.176 108.800 0.056 0.000 2.947 344 G HA2 -0.217 3.747 3.960 0.006 0.000 0.251 344 G HA3 -0.217 3.747 3.960 0.006 0.000 0.251 344 G C 0.181 175.101 174.900 0.034 0.000 1.481 344 G CA 0.044 45.173 45.100 0.048 0.000 1.006 344 G HN 0.596 nan 8.290 nan 0.000 0.561 345 Q N 2.601 122.428 119.800 0.044 0.000 2.436 345 Q HA 0.022 4.366 4.340 0.006 0.000 0.292 345 Q C 0.083 176.103 176.000 0.034 0.000 1.229 345 Q CA 1.108 56.934 55.803 0.039 0.000 1.008 345 Q CB -1.393 27.374 28.738 0.048 0.000 1.220 345 Q HN 0.645 nan 8.270 nan 0.000 0.432 346 N N 4.204 122.913 118.700 0.015 0.000 2.292 346 N HA 0.028 4.772 4.740 0.006 0.000 0.284 346 N C -0.698 174.825 175.510 0.023 0.000 1.387 346 N CA 0.328 53.381 53.050 0.006 0.000 0.961 346 N CB 0.080 38.563 38.487 -0.006 0.000 1.356 346 N HN 0.592 nan 8.380 nan 0.000 0.491 347 L N 1.321 122.564 121.223 0.032 0.000 2.565 347 L HA 0.299 4.643 4.340 0.006 0.000 0.261 347 L C -0.627 176.275 176.870 0.054 0.000 0.932 347 L CA -0.548 54.327 54.840 0.057 0.000 0.878 347 L CB 2.268 44.375 42.059 0.079 0.000 1.333 347 L HN 0.338 nan 8.230 nan 0.000 0.409 348 T N 3.211 117.807 114.554 0.069 0.000 2.856 348 T HA 0.446 4.800 4.350 0.006 0.000 0.292 348 T C -0.113 174.693 174.700 0.177 0.000 0.980 348 T CA 0.309 62.419 62.100 0.017 0.000 1.091 348 T CB -0.013 68.882 68.868 0.044 0.000 0.936 348 T HN 0.415 nan 8.240 nan 0.000 0.503 349 F N 4.358 124.381 119.950 0.121 0.000 2.905 349 F HA -0.134 4.397 4.527 0.006 0.000 0.291 349 F C -1.231 174.630 175.800 0.101 0.000 1.002 349 F CA 0.171 58.248 58.000 0.128 0.000 0.978 349 F CB -1.398 37.667 39.000 0.109 0.000 1.036 349 F HN 0.550 nan 8.300 nan 0.000 0.820 350 P HA -0.214 nan 4.420 nan 0.000 0.216 350 P C 1.731 179.089 177.300 0.097 0.000 1.153 350 P CA 1.475 64.677 63.100 0.170 0.000 0.858 350 P CB 0.340 32.171 31.700 0.219 0.000 0.789 351 L N -0.334 120.908 121.223 0.032 0.000 2.068 351 L HA -0.025 4.318 4.340 0.006 0.000 0.204 351 L C 2.662 179.548 176.870 0.026 0.000 1.076 351 L CA 2.060 56.859 54.840 -0.068 0.000 0.753 351 L CB -1.961 39.955 42.059 -0.238 0.000 0.910 351 L HN -0.029 nan 8.230 nan 0.000 0.439 352 T N -1.523 113.092 114.554 0.102 0.000 2.867 352 T HA -0.118 4.236 4.350 0.006 0.000 0.268 352 T C 2.083 176.821 174.700 0.065 0.000 1.057 352 T CA 1.404 63.553 62.100 0.081 0.000 1.136 352 T CB -0.165 68.747 68.868 0.074 0.000 0.874 352 T HN 0.224 nan 8.240 nan 0.000 0.466 353 S N 1.543 117.305 115.700 0.103 0.000 2.368 353 S HA -0.025 4.448 4.470 0.006 0.000 0.225 353 S C 2.632 177.264 174.600 0.053 0.000 1.030 353 S CA 0.919 59.169 58.200 0.083 0.000 0.999 353 S CB -0.602 62.668 63.200 0.116 0.000 0.844 353 S HN 0.605 nan 8.310 nan 0.000 0.459 354 A N 1.342 124.191 122.820 0.048 0.000 1.883 354 A HA -0.101 4.223 4.320 0.006 0.000 0.217 354 A C 2.362 179.954 177.584 0.014 0.000 1.186 354 A CA 1.817 53.871 52.037 0.028 0.000 0.624 354 A CB -1.079 17.931 19.000 0.017 0.000 0.822 354 A HN 0.342 nan 8.150 nan 0.000 0.444 355 V N 0.336 120.258 119.914 0.013 0.000 2.287 355 V HA -0.288 3.836 4.120 0.006 0.000 0.248 355 V C 2.556 178.646 176.094 -0.007 0.000 1.053 355 V CA 2.383 64.684 62.300 0.001 0.000 1.027 355 V CB -0.680 31.151 31.823 0.013 0.000 0.646 355 V HN 0.660 nan 8.190 nan 0.000 0.447 356 K N -0.349 120.056 120.400 0.008 0.000 2.152 356 K HA -0.252 4.072 4.320 0.006 0.000 0.206 356 K C 1.808 178.413 176.600 0.008 0.000 1.048 356 K CA 1.845 58.138 56.287 0.010 0.000 0.933 356 K CB -0.223 32.291 32.500 0.022 0.000 0.721 356 K HN 0.487 nan 8.250 nan 0.000 0.447 357 D N 0.108 120.514 120.400 0.011 0.000 2.097 357 D HA -0.122 4.522 4.640 0.006 0.000 0.197 357 D C 1.945 178.242 176.300 -0.006 0.000 0.984 357 D CA 0.979 54.986 54.000 0.011 0.000 0.826 357 D CB -0.118 40.693 40.800 0.017 0.000 0.973 357 D HN 0.017 nan 8.370 nan 0.000 0.460 358 V N 0.992 120.893 119.914 -0.022 0.000 2.407 358 V HA -0.191 3.933 4.120 0.006 0.000 0.248 358 V C 2.371 178.406 176.094 -0.098 0.000 1.055 358 V CA 0.940 63.212 62.300 -0.047 0.000 1.049 358 V CB -0.244 31.549 31.823 -0.050 0.000 0.662 358 V HN 0.133 nan 8.190 nan 0.000 0.455 359 L N 0.278 121.430 121.223 -0.119 0.000 2.217 359 L HA 0.074 4.417 4.340 0.006 0.000 0.211 359 L C 2.387 179.232 176.870 -0.042 0.000 1.107 359 L CA 1.885 56.600 54.840 -0.207 0.000 0.783 359 L CB -1.082 40.887 42.059 -0.149 0.000 0.919 359 L HN 0.299 nan 8.230 nan 0.000 0.442 360 A N -1.576 121.247 122.820 0.006 0.000 2.169 360 A HA 0.003 4.326 4.320 0.006 0.000 0.212 360 A C 1.291 178.902 177.584 0.045 0.000 1.153 360 A CA 0.196 52.262 52.037 0.048 0.000 0.756 360 A CB -0.246 18.777 19.000 0.038 0.000 0.813 360 A HN 0.424 nan 8.150 nan 0.000 0.471 361 E N -0.498 119.715 120.200 0.022 0.000 3.655 361 E HA 0.344 4.697 4.350 0.006 0.000 0.280 361 E C 0.137 176.767 176.600 0.051 0.000 1.425 361 E CA -0.661 55.755 56.400 0.027 0.000 1.341 361 E CB 0.186 29.892 29.700 0.010 0.000 1.349 361 E HN 0.108 nan 8.360 nan 0.000 0.775 362 V N 0.000 119.942 119.914 0.047 0.000 2.409 362 V HA 0.000 4.124 4.120 0.006 0.000 0.244 362 V CA 0.000 62.342 62.300 0.070 0.000 1.235 362 V CB 0.000 31.851 31.823 0.046 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556